REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ubm_1_L DATA FIRST_RESID 19 DATA SEQUENCE SSYSGPIVVD PVTRIEGHLR IEVEVENGKV KNAYSSSTLF RGLEIILKGR DATA SEQUENCE DPRDAQHFTQ RTCGVCTYTH ALASTRCVDN AVGVHIPKNA TYIRNLVLGA DATA SEQUENCE QYLHDHIVHF YHLHALDFVD VTAALKADPA KAAKVASSIS PRKTTAADLK DATA SEQUENCE AVQDKLKTFV ETGQLGPFTN AYFLGGHPAY YLDPETNLIA TAHYLEALRL DATA SEQUENCE QVKAARAMAV FGAKNPHTQF TVVGGVTCYD ALTPQRIAEF EALWKETKAF DATA SEQUENCE VDEVYIPDLL VVAAAYKDWT QYGGTDNFIT FGEFPKDEYD LNSRFFKPGV DATA SEQUENCE VFKRDFKNIK PFDKMQIEEH VRHSWYEGAE ARHPWKGQTQ PKYTDLHGDD DATA SEQUENCE RYSWMKAPRY MGEPMETGPL AQVLIAYSQG HPKVKAVTDA VLAKLGVGPE DATA SEQUENCE ALFSTLGRTA ARGIETAVIA EYVGVMLQEY KDNIAKGDNV ICAPWEMPKQ DATA SEQUENCE AEGVGFVNAP RGGLSHWIRI EDGKIGNFQL VVPSTWTLGP RCDKNKLSPV DATA SEQUENCE EASLIGTPVA DAKRPVEILR TVHSFDPCIA CGVH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.634 174.600 0.057 0.000 1.055 19 S CA 0.000 58.224 58.200 0.041 0.000 1.107 19 S CB 0.000 63.218 63.200 0.029 0.000 0.593 20 S N 1.871 117.606 115.700 0.059 0.000 2.594 20 S HA 0.568 5.038 4.470 0.000 0.000 0.322 20 S C -0.623 174.026 174.600 0.082 0.000 1.085 20 S CA -0.621 57.620 58.200 0.069 0.000 1.116 20 S CB 0.620 63.842 63.200 0.037 0.000 0.979 20 S HN 0.518 nan 8.310 nan 0.000 0.465 21 Y N 3.214 123.511 120.300 -0.005 0.000 2.411 21 Y HA 0.484 5.034 4.550 0.000 0.000 0.333 21 Y C -0.202 175.695 175.900 -0.006 0.000 1.186 21 Y CA 0.225 58.321 58.100 -0.006 0.000 1.381 21 Y CB 0.770 39.226 38.460 -0.008 0.000 1.273 21 Y HN 0.704 nan 8.280 nan 0.000 0.546 22 S N 3.785 119.023 115.700 -0.769 0.000 2.561 22 S HA 0.840 5.310 4.470 0.000 0.000 0.303 22 S C -0.330 173.626 174.600 -1.072 0.000 1.110 22 S CA -0.076 57.725 58.200 -0.665 0.000 1.034 22 S CB 1.229 64.238 63.200 -0.318 0.000 1.010 22 S HN 1.264 nan 8.310 nan 0.000 0.482 23 G N 3.347 111.747 108.800 -0.667 0.000 2.369 23 G HA2 0.263 4.223 3.960 0.000 0.000 0.293 23 G HA3 0.263 4.223 3.960 0.000 0.000 0.293 23 G C -3.645 171.302 174.900 0.079 0.000 1.301 23 G CA -0.829 44.076 45.100 -0.324 0.000 0.913 23 G HN 0.441 nan 8.290 nan 0.000 0.540 24 P HA 0.658 nan 4.420 nan 0.000 0.281 24 P C -0.648 176.792 177.300 0.233 0.000 1.249 24 P CA -0.279 62.922 63.100 0.168 0.000 0.810 24 P CB 1.491 33.250 31.700 0.098 0.000 1.008 25 I N 0.928 121.588 120.570 0.149 0.000 2.582 25 I HA 0.339 4.509 4.170 0.000 0.000 0.292 25 I C -0.484 175.681 176.117 0.079 0.000 1.066 25 I CA -1.161 60.188 61.300 0.082 0.000 1.053 25 I CB 2.559 40.581 38.000 0.036 0.000 1.241 25 I HN -0.020 nan 8.210 nan 0.000 0.421 26 V N 6.414 126.368 119.914 0.068 0.000 2.495 26 V HA 0.435 4.555 4.120 0.000 0.000 0.298 26 V C -0.331 175.812 176.094 0.082 0.000 1.031 26 V CA -0.685 61.663 62.300 0.081 0.000 0.871 26 V CB 2.205 34.076 31.823 0.081 0.000 0.988 26 V HN 0.406 nan 8.190 nan 0.000 0.432 27 V N 3.801 123.772 119.914 0.095 0.000 2.326 27 V HA 0.573 4.693 4.120 0.000 0.000 0.281 27 V C -0.837 175.323 176.094 0.110 0.000 1.015 27 V CA -0.263 62.100 62.300 0.105 0.000 0.823 27 V CB 1.394 33.281 31.823 0.107 0.000 1.009 27 V HN 0.929 nan 8.190 nan 0.000 0.436 28 D N 5.522 125.988 120.400 0.110 0.000 2.470 28 D HA 0.427 5.067 4.640 0.000 0.000 0.233 28 D C -2.376 173.988 176.300 0.107 0.000 1.372 28 D CA -0.694 53.376 54.000 0.117 0.000 0.994 28 D CB 2.512 43.384 40.800 0.120 0.000 1.377 28 D HN 0.412 nan 8.370 nan 0.000 0.586 29 P HA 0.295 nan 4.420 nan 0.000 0.278 29 P C -0.371 176.996 177.300 0.111 0.000 1.238 29 P CA -0.563 62.613 63.100 0.128 0.000 0.794 29 P CB 1.151 32.929 31.700 0.131 0.000 0.955 30 V N 3.315 123.300 119.914 0.118 0.000 2.415 30 V HA 0.097 4.217 4.120 0.000 0.000 0.267 30 V C 1.323 177.491 176.094 0.123 0.000 1.042 30 V CA 0.110 62.472 62.300 0.104 0.000 1.000 30 V CB -0.177 31.700 31.823 0.089 0.000 1.015 30 V HN 0.869 nan 8.190 nan 0.000 0.478 31 T N 2.453 117.082 114.554 0.124 0.000 2.862 31 T HA 0.534 4.884 4.350 0.000 0.000 0.276 31 T C 0.565 175.381 174.700 0.192 0.000 0.974 31 T CA -0.789 61.377 62.100 0.110 0.000 0.966 31 T CB 0.586 69.480 68.868 0.044 0.000 1.072 31 T HN 0.600 nan 8.240 nan 0.000 0.538 32 R N -0.133 120.413 120.500 0.077 0.000 3.422 32 R HA -0.135 4.205 4.340 0.000 0.000 0.267 32 R C -0.144 176.168 176.300 0.021 0.000 1.074 32 R CA 0.841 56.927 56.100 -0.024 0.000 0.718 32 R CB -2.156 28.026 30.300 -0.196 0.000 1.157 32 R HN 0.797 nan 8.270 nan 0.000 0.440 33 I N -4.658 115.982 120.570 0.117 0.000 3.279 33 I HA 0.551 4.721 4.170 0.000 0.000 0.315 33 I C -0.212 175.953 176.117 0.080 0.000 1.187 33 I CA -1.229 60.160 61.300 0.147 0.000 0.953 33 I CB 1.988 40.106 38.000 0.196 0.000 1.279 33 I HN -0.220 nan 8.210 nan 0.000 0.465 34 E N 1.854 122.106 120.200 0.086 0.000 2.283 34 E HA 0.563 4.913 4.350 0.000 0.000 0.278 34 E C 0.181 176.786 176.600 0.008 0.000 1.027 34 E CA 1.032 57.457 56.400 0.042 0.000 0.843 34 E CB 1.208 30.950 29.700 0.069 0.000 1.062 34 E HN 1.044 nan 8.360 nan 0.000 0.401 35 G N 3.890 112.625 108.800 -0.108 0.000 2.681 35 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 35 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 35 G C -0.991 173.736 174.900 -0.288 0.000 1.353 35 G CA -0.223 44.744 45.100 -0.222 0.000 0.872 35 G HN 0.751 nan 8.290 nan 0.000 0.557 36 H N -0.688 118.454 119.070 0.120 0.000 2.691 36 H HA 0.597 5.153 4.556 0.000 0.000 0.281 36 H C -0.021 175.400 175.328 0.156 0.000 1.121 36 H CA -0.491 55.634 56.048 0.129 0.000 1.254 36 H CB 1.349 31.186 29.762 0.125 0.000 1.390 36 H HN 0.559 nan 8.280 nan 0.000 0.491 37 L N 2.800 124.157 121.223 0.223 0.000 2.365 37 L HA 0.498 4.838 4.340 0.000 0.000 0.273 37 L C -0.769 176.210 176.870 0.181 0.000 1.000 37 L CA -0.716 54.240 54.840 0.194 0.000 0.819 37 L CB 1.551 43.701 42.059 0.152 0.000 1.284 37 L HN 0.540 nan 8.230 nan 0.000 0.418 38 R N 5.676 126.285 120.500 0.183 0.000 2.393 38 R HA 0.609 4.949 4.340 0.000 0.000 0.315 38 R C -1.683 174.708 176.300 0.150 0.000 0.952 38 R CA -0.667 55.532 56.100 0.164 0.000 0.842 38 R CB 1.057 31.465 30.300 0.179 0.000 1.163 38 R HN 0.614 nan 8.270 nan 0.000 0.450 39 I N 3.910 124.558 120.570 0.129 0.000 2.378 39 I HA 0.320 4.490 4.170 0.000 0.000 0.291 39 I C -0.366 175.825 176.117 0.123 0.000 0.992 39 I CA -0.559 60.813 61.300 0.121 0.000 1.154 39 I CB 1.900 39.956 38.000 0.094 0.000 1.315 39 I HN 0.715 nan 8.210 nan 0.000 0.448 40 E N 5.594 125.882 120.200 0.147 0.000 2.210 40 E HA 0.620 4.970 4.350 0.000 0.000 0.266 40 E C -0.970 175.730 176.600 0.166 0.000 0.883 40 E CA -0.713 55.778 56.400 0.152 0.000 0.761 40 E CB 3.050 32.846 29.700 0.160 0.000 1.156 40 E HN 0.429 nan 8.360 nan 0.000 0.412 41 V N -0.630 119.360 119.914 0.127 0.000 2.962 41 V HA 0.545 4.665 4.120 0.000 0.000 0.313 41 V C -0.768 175.388 176.094 0.103 0.000 1.099 41 V CA -1.030 61.332 62.300 0.103 0.000 0.971 41 V CB 2.015 33.884 31.823 0.075 0.000 1.028 41 V HN 0.613 nan 8.190 nan 0.000 0.430 42 E N 1.734 121.981 120.200 0.078 0.000 2.156 42 E HA 0.621 4.971 4.350 0.000 0.000 0.279 42 E C -0.935 175.694 176.600 0.048 0.000 0.965 42 E CA -0.600 55.833 56.400 0.056 0.000 0.789 42 E CB 2.340 32.057 29.700 0.029 0.000 1.098 42 E HN 0.788 nan 8.360 nan 0.000 0.397 43 V N 2.294 122.245 119.914 0.062 0.000 2.628 43 V HA 0.462 4.582 4.120 0.000 0.000 0.306 43 V C -1.104 174.975 176.094 -0.024 0.000 1.045 43 V CA -0.515 61.819 62.300 0.055 0.000 0.905 43 V CB 1.832 33.749 31.823 0.158 0.000 0.997 43 V HN 0.819 nan 8.190 nan 0.000 0.436 44 E N 4.838 125.026 120.200 -0.021 0.000 2.216 44 E HA 0.412 4.762 4.350 0.000 0.000 0.260 44 E C -0.235 176.348 176.600 -0.028 0.000 0.880 44 E CA -0.572 55.799 56.400 -0.048 0.000 0.765 44 E CB 0.853 30.530 29.700 -0.038 0.000 1.174 44 E HN 0.830 nan 8.360 nan 0.000 0.417 45 N N 3.544 122.219 118.700 -0.041 0.000 2.740 45 N HA -0.215 4.525 4.740 0.000 0.000 0.248 45 N C 0.523 176.043 175.510 0.017 0.000 1.062 45 N CA 1.502 54.544 53.050 -0.013 0.000 0.704 45 N CB -1.209 37.272 38.487 -0.010 0.000 0.968 45 N HN 1.029 nan 8.380 nan 0.000 0.547 46 G N -1.466 107.363 108.800 0.048 0.000 2.162 46 G HA2 -0.356 3.604 3.960 0.000 0.000 0.260 46 G HA3 -0.356 3.604 3.960 0.000 0.000 0.260 46 G C -0.081 174.842 174.900 0.039 0.000 0.976 46 G CA 1.106 46.251 45.100 0.074 0.000 0.655 46 G HN 0.566 nan 8.290 nan 0.000 0.533 47 K N -0.322 120.091 120.400 0.023 0.000 2.371 47 K HA 0.678 4.998 4.320 0.000 0.000 0.251 47 K C -0.011 176.594 176.600 0.009 0.000 0.934 47 K CA -0.988 55.298 56.287 -0.002 0.000 0.798 47 K CB 3.020 35.514 32.500 -0.009 0.000 1.204 47 K HN 0.055 nan 8.250 nan 0.000 0.427 48 V N 3.716 123.630 119.914 0.001 0.000 2.521 48 V HA 0.011 4.131 4.120 0.000 0.000 0.286 48 V C 1.079 177.173 176.094 0.000 0.000 1.034 48 V CA 0.327 62.633 62.300 0.012 0.000 1.045 48 V CB 0.519 32.350 31.823 0.014 0.000 0.974 48 V HN 0.869 nan 8.190 nan 0.000 0.480 49 K N 3.655 124.053 120.400 -0.003 0.000 2.425 49 K HA 0.275 4.595 4.320 0.000 0.000 0.201 49 K C 0.490 177.068 176.600 -0.035 0.000 1.128 49 K CA -0.092 56.185 56.287 -0.016 0.000 1.000 49 K CB 0.713 33.203 32.500 -0.016 0.000 0.961 49 K HN 0.625 nan 8.250 nan 0.000 0.555 50 N N -0.331 118.345 118.700 -0.040 0.000 2.591 50 N HA 0.503 5.243 4.740 0.000 0.000 0.263 50 N C -2.141 173.299 175.510 -0.117 0.000 1.308 50 N CA -0.654 52.336 53.050 -0.099 0.000 0.837 50 N CB 2.321 40.751 38.487 -0.095 0.000 1.548 50 N HN 0.196 nan 8.380 nan 0.000 0.493 51 A N 1.609 124.258 122.820 -0.284 0.000 2.547 51 A HA 0.629 4.949 4.320 0.000 0.000 0.297 51 A C -2.258 175.008 177.584 -0.531 0.000 1.056 51 A CA -0.355 51.551 52.037 -0.218 0.000 0.688 51 A CB 0.974 19.912 19.000 -0.103 0.000 1.282 51 A HN 0.603 nan 8.150 nan 0.000 0.400 52 Y N 0.389 120.622 120.300 -0.111 0.000 2.391 52 Y HA 0.611 5.161 4.550 0.000 0.000 0.341 52 Y C 0.598 176.487 175.900 -0.018 0.000 0.965 52 Y CA -0.456 57.522 58.100 -0.204 0.000 1.067 52 Y CB 2.650 40.846 38.460 -0.441 0.000 1.199 52 Y HN 0.592 nan 8.280 nan 0.000 0.450 53 S N 2.481 118.337 115.700 0.261 0.000 2.423 53 S HA 0.393 4.863 4.470 0.000 0.000 0.317 53 S C -0.645 174.136 174.600 0.302 0.000 1.065 53 S CA -0.392 57.946 58.200 0.229 0.000 1.111 53 S CB 0.214 63.491 63.200 0.129 0.000 0.968 53 S HN 0.581 nan 8.310 nan 0.000 0.474 54 S N 4.271 120.115 115.700 0.240 0.000 2.498 54 S HA 0.524 4.994 4.470 0.000 0.000 0.324 54 S C -0.454 174.266 174.600 0.201 0.000 1.071 54 S CA -0.559 57.757 58.200 0.193 0.000 1.113 54 S CB 0.639 63.954 63.200 0.192 0.000 0.976 54 S HN 0.626 nan 8.310 nan 0.000 0.462 55 S N 3.325 119.141 115.700 0.195 0.000 2.452 55 S HA 0.339 4.809 4.470 0.000 0.000 0.284 55 S C 1.028 175.935 174.600 0.512 0.000 1.171 55 S CA -0.548 57.834 58.200 0.304 0.000 1.064 55 S CB 1.127 64.492 63.200 0.276 0.000 0.967 55 S HN 0.883 nan 8.310 nan 0.000 0.484 56 T N 0.465 115.322 114.554 0.505 0.000 3.182 56 T HA 0.400 4.751 4.350 0.000 0.000 0.277 56 T C -0.188 174.774 174.700 0.438 0.000 1.013 56 T CA -0.318 62.126 62.100 0.573 0.000 0.900 56 T CB -0.379 68.712 68.868 0.371 0.000 1.098 56 T HN 0.344 nan 8.240 nan 0.000 0.543 57 L N 0.973 122.415 121.223 0.365 0.000 2.410 57 L HA 0.839 5.179 4.340 0.000 0.000 0.270 57 L C -1.755 175.076 176.870 -0.065 0.000 0.983 57 L CA -1.329 53.561 54.840 0.085 0.000 0.822 57 L CB 2.067 44.200 42.059 0.123 0.000 1.285 57 L HN 0.239 nan 8.230 nan 0.000 0.409 58 F N 4.443 124.002 119.950 -0.650 0.000 2.495 58 F HA 0.631 5.158 4.527 0.000 0.000 0.327 58 F C 0.509 176.067 175.800 -0.403 0.000 1.103 58 F CA -0.303 57.287 58.000 -0.685 0.000 0.949 58 F CB 1.852 39.950 39.000 -1.502 0.000 1.142 58 F HN 0.637 nan 8.300 nan 0.000 0.457 59 R N 2.438 122.349 120.500 -0.980 0.000 2.276 59 R HA 0.310 4.650 4.340 0.000 0.000 0.195 59 R C 0.604 176.338 176.300 -0.944 0.000 0.908 59 R CA 0.318 55.994 56.100 -0.706 0.000 1.083 59 R CB 0.540 30.627 30.300 -0.354 0.000 1.182 59 R HN 0.968 nan 8.270 nan 0.000 0.608 60 G N 1.765 109.734 108.800 -1.385 0.000 2.248 60 G HA2 -0.217 3.743 3.960 0.000 0.000 0.252 60 G HA3 -0.217 3.743 3.960 0.000 0.000 0.252 60 G C 0.535 175.288 174.900 -0.246 0.000 1.085 60 G CA -0.009 44.622 45.100 -0.780 0.000 0.845 60 G HN 0.155 nan 8.290 nan 0.000 0.494 61 L N -0.847 120.261 121.223 -0.191 0.000 2.127 61 L HA -0.083 4.257 4.340 0.000 0.000 0.211 61 L C 2.710 179.540 176.870 -0.067 0.000 1.089 61 L CA 2.034 56.821 54.840 -0.088 0.000 0.757 61 L CB -0.363 41.658 42.059 -0.063 0.000 0.899 61 L HN 0.480 nan 8.230 nan 0.000 0.434 62 E N 0.418 120.626 120.200 0.013 0.000 2.106 62 E HA -0.183 4.167 4.350 0.000 0.000 0.192 62 E C 2.253 178.875 176.600 0.037 0.000 0.984 62 E CA 1.053 57.489 56.400 0.060 0.000 0.806 62 E CB -0.046 29.743 29.700 0.149 0.000 0.750 62 E HN 0.485 nan 8.360 nan 0.000 0.458 63 I N 0.658 121.259 120.570 0.051 0.000 2.252 63 I HA -0.248 3.922 4.170 0.000 0.000 0.245 63 I C 2.215 178.323 176.117 -0.016 0.000 1.102 63 I CA 1.005 62.334 61.300 0.049 0.000 1.385 63 I CB -0.181 37.882 38.000 0.104 0.000 1.064 63 I HN 0.094 nan 8.210 nan 0.000 0.414 64 I N 0.469 121.005 120.570 -0.056 0.000 2.394 64 I HA -0.267 3.903 4.170 0.000 0.000 0.251 64 I C 2.309 178.277 176.117 -0.248 0.000 1.136 64 I CA 1.323 62.558 61.300 -0.108 0.000 1.425 64 I CB -0.179 37.781 38.000 -0.066 0.000 1.079 64 I HN 0.201 nan 8.210 nan 0.000 0.425 65 L N 0.222 121.271 121.223 -0.291 0.000 2.275 65 L HA -0.098 4.242 4.340 0.000 0.000 0.215 65 L C 1.339 178.079 176.870 -0.216 0.000 1.119 65 L CA 0.507 55.108 54.840 -0.399 0.000 0.790 65 L CB -0.423 41.403 42.059 -0.387 0.000 0.919 65 L HN 0.104 nan 8.230 nan 0.000 0.443 66 K N 0.718 121.057 120.400 -0.102 0.000 2.491 66 K HA 0.014 4.334 4.320 0.000 0.000 0.279 66 K C 1.076 177.645 176.600 -0.051 0.000 1.026 66 K CA 0.998 57.262 56.287 -0.038 0.000 1.070 66 K CB 0.310 32.808 32.500 -0.003 0.000 0.887 66 K HN 0.308 nan 8.250 nan 0.000 0.481 67 G N 3.387 112.173 108.800 -0.024 0.000 2.199 67 G HA2 -0.285 3.675 3.960 0.000 0.000 0.254 67 G HA3 -0.285 3.675 3.960 0.000 0.000 0.254 67 G C 0.209 175.093 174.900 -0.026 0.000 0.982 67 G CA 0.172 45.263 45.100 -0.015 0.000 0.632 67 G HN 0.631 nan 8.290 nan 0.000 0.529 68 R N 0.320 120.779 120.500 -0.068 0.000 2.541 68 R HA 0.439 4.779 4.340 0.000 0.000 0.263 68 R C -0.181 176.108 176.300 -0.017 0.000 1.112 68 R CA -0.460 55.597 56.100 -0.070 0.000 1.170 68 R CB 0.329 30.510 30.300 -0.198 0.000 1.167 68 R HN 0.191 nan 8.270 nan 0.000 0.582 69 D N 1.049 121.459 120.400 0.017 0.000 2.417 69 D HA 0.032 4.672 4.640 0.000 0.000 0.250 69 D C -1.682 174.656 176.300 0.064 0.000 1.166 69 D CA -1.980 52.058 54.000 0.063 0.000 0.881 69 D CB 1.216 42.072 40.800 0.092 0.000 1.164 69 D HN 0.110 nan 8.370 nan 0.000 0.467 70 P HA -0.098 nan 4.420 nan 0.000 0.219 70 P C 1.065 178.413 177.300 0.080 0.000 1.146 70 P CA 1.075 64.229 63.100 0.091 0.000 0.808 70 P CB 0.203 31.972 31.700 0.115 0.000 0.779 71 R N -0.692 119.885 120.500 0.128 0.000 2.193 71 R HA -0.097 4.243 4.340 0.000 0.000 0.229 71 R C 1.229 177.617 176.300 0.146 0.000 1.110 71 R CA 1.110 57.293 56.100 0.139 0.000 0.988 71 R CB -0.551 29.890 30.300 0.234 0.000 0.871 71 R HN 0.231 nan 8.270 nan 0.000 0.458 72 D N 0.190 120.687 120.400 0.162 0.000 2.323 72 D HA 0.029 4.669 4.640 0.000 0.000 0.209 72 D C 1.626 178.060 176.300 0.223 0.000 0.973 72 D CA 0.663 54.828 54.000 0.276 0.000 0.874 72 D CB 0.061 41.035 40.800 0.289 0.000 0.930 72 D HN 0.184 nan 8.370 nan 0.000 0.521 73 A N 1.466 124.288 122.820 0.004 0.000 1.883 73 A HA -0.286 4.034 4.320 0.000 0.000 0.217 73 A C 2.146 179.659 177.584 -0.118 0.000 1.186 73 A CA 2.059 53.982 52.037 -0.190 0.000 0.624 73 A CB -0.799 17.956 19.000 -0.407 0.000 0.822 73 A HN 0.392 nan 8.150 nan 0.000 0.444 74 Q N -1.007 118.704 119.800 -0.148 0.000 2.181 74 Q HA -0.244 4.096 4.340 0.000 0.000 0.205 74 Q C 1.652 177.523 176.000 -0.214 0.000 0.980 74 Q CA 2.030 57.714 55.803 -0.198 0.000 0.862 74 Q CB -0.778 27.768 28.738 -0.319 0.000 0.905 74 Q HN 0.833 nan 8.270 nan 0.000 0.429 75 H N -0.638 118.446 119.070 0.022 0.000 2.395 75 H HA -0.018 4.538 4.556 0.000 0.000 0.299 75 H C 1.245 176.496 175.328 -0.129 0.000 1.070 75 H CA 1.540 57.553 56.048 -0.058 0.000 1.356 75 H CB -0.024 29.693 29.762 -0.075 0.000 1.401 75 H HN 0.203 nan 8.280 nan 0.000 0.524 76 F N 0.454 120.374 119.950 -0.050 0.000 2.113 76 F HA -0.181 4.346 4.527 0.000 0.000 0.297 76 F C 2.825 178.525 175.800 -0.166 0.000 1.103 76 F CA 1.585 59.514 58.000 -0.118 0.000 1.248 76 F CB -0.774 38.133 39.000 -0.155 0.000 0.999 76 F HN 0.216 nan 8.300 nan 0.000 0.475 77 T N -2.339 112.222 114.554 0.012 0.000 2.951 77 T HA -0.196 4.154 4.350 0.000 0.000 0.268 77 T C 1.820 176.497 174.700 -0.039 0.000 1.073 77 T CA 1.103 63.164 62.100 -0.065 0.000 1.134 77 T CB -0.566 68.291 68.868 -0.019 0.000 0.884 77 T HN 0.350 nan 8.240 nan 0.000 0.479 78 Q N 0.631 120.417 119.800 -0.025 0.000 2.181 78 Q HA -0.088 4.252 4.340 0.000 0.000 0.205 78 Q C 1.801 177.712 176.000 -0.149 0.000 0.980 78 Q CA 1.089 56.877 55.803 -0.025 0.000 0.862 78 Q CB -0.050 28.634 28.738 -0.090 0.000 0.905 78 Q HN 0.319 nan 8.270 nan 0.000 0.429 79 R N -0.517 119.837 120.500 -0.243 0.000 2.328 79 R HA 0.049 4.389 4.340 0.000 0.000 0.200 79 R C 1.643 177.908 176.300 -0.058 0.000 0.983 79 R CA 0.666 56.654 56.100 -0.186 0.000 1.062 79 R CB -0.349 29.846 30.300 -0.174 0.000 0.956 79 R HN 0.215 nan 8.270 nan 0.000 0.479 80 T N -0.910 113.564 114.554 -0.134 0.000 2.759 80 T HA -0.106 4.244 4.350 0.000 0.000 0.269 80 T C 0.704 175.388 174.700 -0.026 0.000 1.042 80 T CA 1.197 63.185 62.100 -0.186 0.000 1.140 80 T CB -0.100 68.380 68.868 -0.646 0.000 0.864 80 T HN 0.354 nan 8.240 nan 0.000 0.455 81 C N 0.005 119.362 119.300 0.095 0.000 3.046 81 C HA 0.617 5.077 4.460 0.000 0.000 0.388 81 C C 1.270 176.440 174.990 0.300 0.000 1.041 81 C CA -0.578 58.559 59.018 0.198 0.000 1.241 81 C CB 0.984 28.866 27.740 0.236 0.000 1.638 81 C HN 0.474 nan 8.230 nan 0.000 0.539 82 G N 2.796 111.707 108.800 0.184 0.000 3.126 82 G HA2 0.225 4.185 3.960 0.000 0.000 0.224 82 G HA3 0.225 4.185 3.960 0.000 0.000 0.224 82 G C 0.941 175.855 174.900 0.023 0.000 1.142 82 G CA 0.958 46.068 45.100 0.016 0.000 0.759 82 G HN 0.694 nan 8.290 nan 0.000 0.550 83 V N 1.235 121.203 119.914 0.091 0.000 2.283 83 V HA -0.083 4.037 4.120 0.000 0.000 0.239 83 V C 2.364 178.536 176.094 0.130 0.000 1.035 83 V CA 1.547 63.913 62.300 0.109 0.000 1.018 83 V CB -0.528 31.361 31.823 0.109 0.000 0.658 83 V HN 0.582 nan 8.190 nan 0.000 0.459 84 C N 1.193 120.577 119.300 0.140 0.000 2.882 84 C HA 0.409 4.869 4.460 0.000 0.000 0.492 84 C C 1.169 176.269 174.990 0.184 0.000 1.279 84 C CA -0.987 58.103 59.018 0.121 0.000 1.551 84 C CB -2.410 25.373 27.740 0.072 0.000 2.037 84 C HN 0.467 nan 8.230 nan 0.000 0.625 85 T N -0.177 114.495 114.554 0.197 0.000 2.855 85 T HA 0.134 4.484 4.350 0.000 0.000 0.322 85 T C 0.474 175.364 174.700 0.317 0.000 1.088 85 T CA 1.715 63.979 62.100 0.272 0.000 1.104 85 T CB 0.074 69.034 68.868 0.152 0.000 0.996 85 T HN 1.455 nan 8.240 nan 0.000 0.549 86 Y N 0.766 121.183 120.300 0.194 0.000 3.021 86 Y HA -0.399 4.151 4.550 0.000 0.000 0.469 86 Y C 1.878 177.827 175.900 0.082 0.000 1.266 86 Y CA 2.693 60.890 58.100 0.161 0.000 2.486 86 Y CB -2.085 36.485 38.460 0.183 0.000 0.892 86 Y HN 0.878 nan 8.280 nan 0.000 0.506 87 T N -1.691 112.786 114.554 -0.129 0.000 2.699 87 T HA -0.272 4.078 4.350 0.000 0.000 0.268 87 T C 1.362 175.805 174.700 -0.428 0.000 1.036 87 T CA 2.023 63.898 62.100 -0.376 0.000 1.147 87 T CB -0.763 67.917 68.868 -0.314 0.000 0.862 87 T HN 0.763 nan 8.240 nan 0.000 0.446 88 H N 1.167 120.164 119.070 -0.121 0.000 2.428 88 H HA 0.321 4.877 4.556 0.000 0.000 0.296 88 H C 2.832 178.085 175.328 -0.124 0.000 1.062 88 H CA 1.102 57.101 56.048 -0.082 0.000 1.350 88 H CB -0.534 29.300 29.762 0.121 0.000 1.403 88 H HN 0.580 nan 8.280 nan 0.000 0.533 89 A N 1.413 124.219 122.820 -0.023 0.000 1.908 89 A HA -0.156 4.164 4.320 0.000 0.000 0.218 89 A C 2.476 179.912 177.584 -0.246 0.000 1.181 89 A CA 1.380 53.354 52.037 -0.105 0.000 0.627 89 A CB -0.724 18.258 19.000 -0.029 0.000 0.818 89 A HN 0.282 nan 8.150 nan 0.000 0.445 90 L N -0.373 120.586 121.223 -0.439 0.000 2.027 90 L HA -0.004 4.336 4.340 0.000 0.000 0.206 90 L C 2.663 179.298 176.870 -0.392 0.000 1.074 90 L CA 2.205 56.752 54.840 -0.490 0.000 0.745 90 L CB -0.845 40.753 42.059 -0.768 0.000 0.898 90 L HN 0.329 nan 8.230 nan 0.000 0.433 91 A N -1.613 120.923 122.820 -0.474 0.000 1.902 91 A HA -0.166 4.154 4.320 0.000 0.000 0.217 91 A C 2.408 179.735 177.584 -0.429 0.000 1.181 91 A CA 1.933 53.622 52.037 -0.580 0.000 0.623 91 A CB -0.900 17.498 19.000 -1.003 0.000 0.818 91 A HN 0.511 nan 8.150 nan 0.000 0.443 92 S N -0.638 114.935 115.700 -0.212 0.000 2.383 92 S HA -0.099 4.371 4.470 0.000 0.000 0.227 92 S C 2.048 176.624 174.600 -0.041 0.000 1.026 92 S CA 1.689 59.973 58.200 0.140 0.000 0.981 92 S CB -0.395 62.933 63.200 0.215 0.000 0.818 92 S HN 0.706 nan 8.310 nan 0.000 0.472 93 T N 2.012 116.473 114.554 -0.155 0.000 2.777 93 T HA -0.018 4.332 4.350 0.000 0.000 0.266 93 T C 1.867 176.432 174.700 -0.225 0.000 1.040 93 T CA 0.930 62.911 62.100 -0.198 0.000 1.141 93 T CB -0.135 68.599 68.868 -0.225 0.000 0.868 93 T HN 0.326 nan 8.240 nan 0.000 0.444 94 R N 0.118 120.468 120.500 -0.250 0.000 2.096 94 R HA -0.057 4.283 4.340 0.000 0.000 0.235 94 R C 2.864 178.986 176.300 -0.297 0.000 1.127 94 R CA 1.254 57.185 56.100 -0.282 0.000 0.968 94 R CB -0.835 29.286 30.300 -0.297 0.000 0.861 94 R HN 0.420 nan 8.270 nan 0.000 0.440 95 C N 0.136 119.278 119.300 -0.264 0.000 2.432 95 C HA -0.047 4.413 4.460 0.000 0.000 0.277 95 C C 2.539 177.430 174.990 -0.165 0.000 1.249 95 C CA 0.669 59.539 59.018 -0.247 0.000 1.725 95 C CB -0.646 26.980 27.740 -0.189 0.000 2.028 95 C HN 0.282 nan 8.230 nan 0.000 0.477 96 V N 1.337 121.175 119.914 -0.127 0.000 2.453 96 V HA -0.106 4.014 4.120 0.000 0.000 0.247 96 V C 2.276 178.224 176.094 -0.244 0.000 1.048 96 V CA 2.259 64.472 62.300 -0.144 0.000 1.049 96 V CB -0.782 30.960 31.823 -0.135 0.000 0.672 96 V HN 0.500 nan 8.190 nan 0.000 0.457 97 D N 0.438 120.667 120.400 -0.284 0.000 2.116 97 D HA -0.222 4.418 4.640 0.000 0.000 0.193 97 D C 2.106 178.303 176.300 -0.172 0.000 0.998 97 D CA 1.635 55.467 54.000 -0.280 0.000 0.836 97 D CB -0.473 40.169 40.800 -0.263 0.000 0.951 97 D HN 0.480 nan 8.370 nan 0.000 0.449 98 N N 0.635 119.211 118.700 -0.206 0.000 2.106 98 N HA -0.147 4.593 4.740 0.000 0.000 0.188 98 N C 1.775 177.283 175.510 -0.004 0.000 1.029 98 N CA 1.447 54.411 53.050 -0.143 0.000 0.848 98 N CB 0.033 38.373 38.487 -0.244 0.000 1.007 98 N HN 0.071 nan 8.380 nan 0.000 0.423 99 A N 0.764 123.561 122.820 -0.039 0.000 1.940 99 A HA -0.063 4.257 4.320 0.000 0.000 0.219 99 A C 2.387 179.985 177.584 0.024 0.000 1.176 99 A CA 1.273 53.311 52.037 0.001 0.000 0.631 99 A CB -0.648 18.349 19.000 -0.006 0.000 0.814 99 A HN 0.232 nan 8.150 nan 0.000 0.446 100 V N -1.117 118.797 119.914 0.000 0.000 2.951 100 V HA 0.197 4.317 4.120 0.000 0.000 0.255 100 V C 1.848 178.005 176.094 0.105 0.000 1.088 100 V CA 1.235 63.568 62.300 0.056 0.000 1.109 100 V CB -0.639 31.137 31.823 -0.079 0.000 0.724 100 V HN 1.137 nan 8.190 nan 0.000 0.471 101 G N 0.329 109.190 108.800 0.101 0.000 2.147 101 G HA2 -0.214 3.746 3.960 0.000 0.000 0.244 101 G HA3 -0.214 3.746 3.960 0.000 0.000 0.244 101 G C 0.189 175.183 174.900 0.156 0.000 1.005 101 G CA 0.374 45.556 45.100 0.138 0.000 0.713 101 G HN 0.554 nan 8.290 nan 0.000 0.515 102 V N 1.603 121.592 119.914 0.125 0.000 2.607 102 V HA 0.565 4.685 4.120 0.000 0.000 0.289 102 V C 0.255 176.420 176.094 0.118 0.000 1.053 102 V CA -0.853 61.539 62.300 0.154 0.000 0.996 102 V CB 0.940 32.816 31.823 0.088 0.000 0.995 102 V HN 0.356 nan 8.190 nan 0.000 0.476 103 H N 7.347 126.490 119.070 0.121 0.000 2.638 103 H HA 0.358 4.914 4.556 0.000 0.000 0.303 103 H C 0.253 175.632 175.328 0.085 0.000 1.034 103 H CA -0.346 55.787 56.048 0.142 0.000 1.225 103 H CB 1.205 30.991 29.762 0.041 0.000 1.394 103 H HN 0.755 nan 8.280 nan 0.000 0.477 104 I N 1.087 121.735 120.570 0.131 0.000 2.882 104 I HA 0.326 4.496 4.170 0.000 0.000 0.286 104 I C -2.383 173.773 176.117 0.065 0.000 1.139 104 I CA -2.103 59.238 61.300 0.069 0.000 1.379 104 I CB 0.219 38.221 38.000 0.002 0.000 1.410 104 I HN 0.160 nan 8.210 nan 0.000 0.594 105 P HA 0.119 nan 4.420 nan 0.000 0.270 105 P C 0.112 177.413 177.300 0.002 0.000 1.223 105 P CA -0.326 62.798 63.100 0.040 0.000 0.785 105 P CB 0.549 32.276 31.700 0.046 0.000 0.923 106 K N 1.082 121.482 120.400 -0.001 0.000 2.059 106 K HA -0.227 4.093 4.320 0.000 0.000 0.212 106 K C 1.515 178.080 176.600 -0.058 0.000 1.050 106 K CA 1.755 57.998 56.287 -0.074 0.000 0.927 106 K CB -0.342 32.178 32.500 0.032 0.000 0.714 106 K HN 0.424 nan 8.250 nan 0.000 0.447 107 N N 0.341 119.101 118.700 0.100 0.000 2.309 107 N HA -0.091 4.649 4.740 0.000 0.000 0.182 107 N C 1.575 177.083 175.510 -0.003 0.000 1.018 107 N CA 1.033 54.190 53.050 0.178 0.000 0.876 107 N CB -0.168 38.448 38.487 0.214 0.000 0.972 107 N HN 0.206 nan 8.380 nan 0.000 0.434 108 A N 0.317 123.122 122.820 -0.026 0.000 1.902 108 A HA -0.099 4.221 4.320 0.000 0.000 0.217 108 A C 2.365 179.916 177.584 -0.055 0.000 1.181 108 A CA 1.775 53.785 52.037 -0.045 0.000 0.623 108 A CB -0.954 18.026 19.000 -0.033 0.000 0.818 108 A HN 0.243 nan 8.150 nan 0.000 0.443 109 T N -1.176 113.319 114.554 -0.099 0.000 2.708 109 T HA -0.148 4.202 4.350 0.000 0.000 0.266 109 T C 1.713 176.341 174.700 -0.120 0.000 1.037 109 T CA 1.711 63.734 62.100 -0.128 0.000 1.146 109 T CB -0.474 68.265 68.868 -0.214 0.000 0.865 109 T HN 0.598 nan 8.240 nan 0.000 0.435 110 Y N 0.814 121.045 120.300 -0.115 0.000 2.128 110 Y HA -0.084 4.466 4.550 0.000 0.000 0.284 110 Y C 2.333 178.011 175.900 -0.370 0.000 1.154 110 Y CA 0.753 58.707 58.100 -0.244 0.000 1.149 110 Y CB -0.341 37.919 38.460 -0.332 0.000 0.976 110 Y HN 0.153 nan 8.280 nan 0.000 0.505 111 I N -0.332 120.057 120.570 -0.300 0.000 2.252 111 I HA -0.284 3.886 4.170 0.000 0.000 0.245 111 I C 2.346 178.459 176.117 -0.007 0.000 1.102 111 I CA 1.253 62.327 61.300 -0.377 0.000 1.385 111 I CB -0.353 37.388 38.000 -0.433 0.000 1.064 111 I HN 0.138 nan 8.210 nan 0.000 0.414 112 R N 0.739 121.322 120.500 0.140 0.000 2.081 112 R HA -0.136 4.204 4.340 0.000 0.000 0.235 112 R C 2.045 178.548 176.300 0.338 0.000 1.131 112 R CA 1.746 58.050 56.100 0.339 0.000 0.960 112 R CB -0.523 29.913 30.300 0.226 0.000 0.856 112 R HN 0.510 nan 8.270 nan 0.000 0.436 113 N N 0.441 119.281 118.700 0.234 0.000 2.166 113 N HA -0.147 4.593 4.740 0.000 0.000 0.186 113 N C 1.793 177.503 175.510 0.333 0.000 1.019 113 N CA 0.819 54.088 53.050 0.365 0.000 0.856 113 N CB -0.065 38.628 38.487 0.343 0.000 0.993 113 N HN 0.140 nan 8.380 nan 0.000 0.426 114 L N 0.555 121.847 121.223 0.116 0.000 2.056 114 L HA -0.119 4.221 4.340 0.000 0.000 0.207 114 L C 2.237 179.213 176.870 0.177 0.000 1.078 114 L CA 0.729 55.591 54.840 0.037 0.000 0.749 114 L CB -0.326 41.583 42.059 -0.250 0.000 0.901 114 L HN 0.039 nan 8.230 nan 0.000 0.433 115 V N -0.191 119.795 119.914 0.120 0.000 2.407 115 V HA -0.278 3.842 4.120 0.000 0.000 0.248 115 V C 2.352 178.584 176.094 0.230 0.000 1.055 115 V CA 1.505 63.825 62.300 0.034 0.000 1.049 115 V CB -0.398 31.226 31.823 -0.332 0.000 0.662 115 V HN 0.316 nan 8.190 nan 0.000 0.455 116 L N 1.460 122.985 121.223 0.503 0.000 2.046 116 L HA -0.000 4.340 4.340 0.000 0.000 0.208 116 L C 2.351 179.625 176.870 0.672 0.000 1.077 116 L CA 2.377 57.614 54.840 0.661 0.000 0.747 116 L CB -1.327 41.089 42.059 0.595 0.000 0.896 116 L HN 0.266 nan 8.230 nan 0.000 0.432 117 G N -1.100 108.082 108.800 0.637 0.000 2.422 117 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 117 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 117 G C 1.607 176.746 174.900 0.399 0.000 1.146 117 G CA 0.814 46.200 45.100 0.477 0.000 0.769 117 G HN 0.631 nan 8.290 nan 0.000 0.547 118 A N 0.392 123.418 122.820 0.344 0.000 1.902 118 A HA -0.108 4.212 4.320 0.000 0.000 0.217 118 A C 2.312 180.055 177.584 0.265 0.000 1.181 118 A CA 2.298 54.492 52.037 0.262 0.000 0.623 118 A CB -0.501 18.624 19.000 0.210 0.000 0.818 118 A HN 0.431 nan 8.150 nan 0.000 0.443 119 Q N -0.972 119.003 119.800 0.292 0.000 2.096 119 Q HA -0.215 4.126 4.340 0.000 0.000 0.204 119 Q C 1.702 177.842 176.000 0.234 0.000 0.982 119 Q CA 2.281 58.236 55.803 0.254 0.000 0.850 119 Q CB -0.716 28.190 28.738 0.281 0.000 0.901 119 Q HN 0.692 nan 8.270 nan 0.000 0.422 120 Y N 0.088 120.479 120.300 0.151 0.000 2.165 120 Y HA -0.200 4.350 4.550 0.000 0.000 0.286 120 Y C 2.027 177.923 175.900 -0.007 0.000 1.155 120 Y CA 1.625 59.719 58.100 -0.009 0.000 1.164 120 Y CB -0.152 38.366 38.460 0.096 0.000 0.978 120 Y HN 0.119 nan 8.280 nan 0.000 0.513 121 L N -1.313 120.099 121.223 0.314 0.000 2.017 121 L HA -0.274 4.066 4.340 0.000 0.000 0.208 121 L C 2.572 179.568 176.870 0.209 0.000 1.073 121 L CA 1.804 56.808 54.840 0.274 0.000 0.745 121 L CB -0.956 41.259 42.059 0.259 0.000 0.894 121 L HN 0.388 nan 8.230 nan 0.000 0.432 122 H N 0.231 119.368 119.070 0.113 0.000 2.290 122 H HA -0.239 4.317 4.556 0.000 0.000 0.298 122 H C 1.908 177.285 175.328 0.081 0.000 1.087 122 H CA 2.267 58.356 56.048 0.068 0.000 1.291 122 H CB 0.080 29.869 29.762 0.046 0.000 1.369 122 H HN 0.311 nan 8.280 nan 0.000 0.492 123 D N -0.248 120.208 120.400 0.094 0.000 2.084 123 D HA -0.159 4.481 4.640 0.000 0.000 0.194 123 D C 2.135 178.508 176.300 0.121 0.000 0.990 123 D CA 1.123 55.156 54.000 0.055 0.000 0.826 123 D CB -0.298 40.513 40.800 0.018 0.000 0.971 123 D HN 0.456 nan 8.370 nan 0.000 0.453 124 H N 0.185 119.321 119.070 0.110 0.000 2.389 124 H HA 0.009 4.565 4.556 0.000 0.000 0.299 124 H C 2.376 177.683 175.328 -0.035 0.000 1.081 124 H CA 0.521 56.643 56.048 0.125 0.000 1.345 124 H CB -0.405 29.505 29.762 0.247 0.000 1.393 124 H HN 0.273 nan 8.280 nan 0.000 0.520 125 I N -0.336 120.249 120.570 0.025 0.000 2.179 125 I HA -0.226 3.944 4.170 0.000 0.000 0.242 125 I C 2.327 178.393 176.117 -0.085 0.000 1.088 125 I CA 0.845 62.064 61.300 -0.136 0.000 1.357 125 I CB -0.222 37.765 38.000 -0.022 0.000 1.051 125 I HN 0.018 nan 8.210 nan 0.000 0.409 126 V N 0.378 120.228 119.914 -0.106 0.000 2.407 126 V HA -0.323 3.797 4.120 0.000 0.000 0.248 126 V C 2.471 178.551 176.094 -0.023 0.000 1.055 126 V CA 2.029 64.297 62.300 -0.054 0.000 1.049 126 V CB -1.001 30.760 31.823 -0.103 0.000 0.662 126 V HN 0.532 nan 8.190 nan 0.000 0.455 127 H N -0.626 118.434 119.070 -0.016 0.000 2.293 127 H HA -0.234 4.322 4.556 0.000 0.000 0.300 127 H C 2.312 177.643 175.328 0.004 0.000 1.082 127 H CA 2.446 58.505 56.048 0.019 0.000 1.308 127 H CB -0.195 29.619 29.762 0.086 0.000 1.375 127 H HN 0.444 nan 8.280 nan 0.000 0.495 128 F N 0.527 120.372 119.950 -0.175 0.000 2.095 128 F HA -0.282 4.245 4.527 0.000 0.000 0.298 128 F C 1.875 177.428 175.800 -0.411 0.000 1.104 128 F CA 1.649 59.474 58.000 -0.291 0.000 1.232 128 F CB -0.424 38.316 39.000 -0.433 0.000 0.987 128 F HN 0.105 nan 8.300 nan 0.000 0.475 129 Y N -0.821 119.244 120.300 -0.392 0.000 2.201 129 Y HA -0.071 4.479 4.550 0.000 0.000 0.292 129 Y C 2.515 178.132 175.900 -0.472 0.000 1.119 129 Y CA 2.100 59.875 58.100 -0.541 0.000 1.127 129 Y CB -0.954 37.069 38.460 -0.729 0.000 1.019 129 Y HN 0.092 nan 8.280 nan 0.000 0.514 130 H N -1.284 117.735 119.070 -0.086 0.000 2.544 130 H HA 0.133 4.689 4.556 0.000 0.000 0.269 130 H C 1.519 176.798 175.328 -0.082 0.000 0.970 130 H CA 0.732 56.692 56.048 -0.147 0.000 1.219 130 H CB 0.283 29.897 29.762 -0.247 0.000 1.421 130 H HN 0.221 nan 8.280 nan 0.000 0.555 131 L N -1.191 119.949 121.223 -0.139 0.000 2.433 131 L HA 0.055 4.395 4.340 0.000 0.000 0.200 131 L C 2.082 178.688 176.870 -0.439 0.000 1.059 131 L CA 0.427 55.095 54.840 -0.288 0.000 0.835 131 L CB -0.070 41.794 42.059 -0.324 0.000 1.076 131 L HN 0.262 nan 8.230 nan 0.000 0.481 132 H N 0.772 119.460 119.070 -0.636 0.000 2.399 132 H HA 0.194 4.750 4.556 0.000 0.000 0.300 132 H C 2.087 177.256 175.328 -0.265 0.000 1.048 132 H CA 0.894 56.656 56.048 -0.477 0.000 1.370 132 H CB 0.288 29.800 29.762 -0.417 0.000 1.428 132 H HN 0.185 nan 8.280 nan 0.000 0.534 133 A N 0.769 123.417 122.820 -0.286 0.000 2.024 133 A HA -0.099 4.221 4.320 0.000 0.000 0.220 133 A C 2.363 179.927 177.584 -0.034 0.000 1.164 133 A CA 1.159 53.027 52.037 -0.283 0.000 0.643 133 A CB -0.889 17.885 19.000 -0.377 0.000 0.806 133 A HN 0.431 nan 8.150 nan 0.000 0.451 134 L N -0.435 120.818 121.223 0.050 0.000 2.551 134 L HA -0.088 4.252 4.340 0.000 0.000 0.228 134 L C 1.068 178.070 176.870 0.219 0.000 1.153 134 L CA 0.422 55.377 54.840 0.190 0.000 0.851 134 L CB -0.353 41.877 42.059 0.286 0.000 0.959 134 L HN 0.253 nan 8.230 nan 0.000 0.451 135 D N -0.440 119.939 120.400 -0.034 0.000 2.317 135 D HA -0.060 4.580 4.640 0.000 0.000 0.211 135 D C 1.433 177.180 176.300 -0.922 0.000 0.966 135 D CA 1.219 55.003 54.000 -0.361 0.000 0.876 135 D CB 0.239 40.655 40.800 -0.640 0.000 0.927 135 D HN 0.314 nan 8.370 nan 0.000 0.519 136 F N -0.758 118.929 119.950 -0.438 0.000 2.819 136 F HA 0.170 4.697 4.527 0.000 0.000 0.325 136 F C 0.558 176.287 175.800 -0.119 0.000 1.041 136 F CA -0.209 57.426 58.000 -0.608 0.000 1.184 136 F CB 0.794 39.340 39.000 -0.758 0.000 1.019 136 F HN -0.339 nan 8.300 nan 0.000 0.590 137 V N 1.473 121.483 119.914 0.160 0.000 2.370 137 V HA 0.208 4.328 4.120 0.000 0.000 0.279 137 V C -0.669 175.254 176.094 -0.286 0.000 1.029 137 V CA -0.795 61.518 62.300 0.022 0.000 0.870 137 V CB 1.361 33.133 31.823 -0.084 0.000 0.984 137 V HN -0.016 nan 8.190 nan 0.000 0.451 138 D N 4.305 124.446 120.400 -0.431 0.000 2.422 138 D HA 0.174 4.814 4.640 0.000 0.000 0.227 138 D C 0.882 176.643 176.300 -0.899 0.000 1.190 138 D CA -0.029 53.295 54.000 -1.127 0.000 0.905 138 D CB 1.631 42.129 40.800 -0.503 0.000 1.034 138 D HN 0.247 nan 8.370 nan 0.000 0.507 139 V N 3.349 122.545 119.914 -1.196 0.000 2.515 139 V HA -0.232 3.888 4.120 0.000 0.000 0.250 139 V C 2.560 178.387 176.094 -0.445 0.000 1.058 139 V CA 2.300 64.182 62.300 -0.697 0.000 1.064 139 V CB -0.797 30.505 31.823 -0.868 0.000 0.675 139 V HN 0.723 nan 8.190 nan 0.000 0.461 140 T N -1.105 113.259 114.554 -0.316 0.000 2.915 140 T HA -0.070 4.280 4.350 0.000 0.000 0.269 140 T C 1.849 176.484 174.700 -0.108 0.000 1.071 140 T CA 1.204 63.232 62.100 -0.120 0.000 1.132 140 T CB -0.398 68.490 68.868 0.034 0.000 0.878 140 T HN 0.456 nan 8.240 nan 0.000 0.479 141 A N 1.386 124.119 122.820 -0.145 0.000 2.172 141 A HA 0.485 4.805 4.320 0.000 0.000 0.216 141 A C 2.644 180.173 177.584 -0.091 0.000 1.154 141 A CA 1.196 53.179 52.037 -0.090 0.000 0.701 141 A CB -1.074 17.879 19.000 -0.079 0.000 0.789 141 A HN 0.709 nan 8.150 nan 0.000 0.465 142 A N -0.629 122.111 122.820 -0.133 0.000 2.070 142 A HA 0.027 4.347 4.320 0.000 0.000 0.220 142 A C 1.812 179.351 177.584 -0.075 0.000 1.159 142 A CA 1.268 53.239 52.037 -0.110 0.000 0.656 142 A CB -0.351 18.560 19.000 -0.148 0.000 0.800 142 A HN 0.378 nan 8.150 nan 0.000 0.453 143 L N -0.297 120.886 121.223 -0.066 0.000 2.201 143 L HA -0.070 4.270 4.340 0.000 0.000 0.212 143 L C 1.966 178.821 176.870 -0.025 0.000 1.105 143 L CA 1.574 56.392 54.840 -0.037 0.000 0.775 143 L CB -0.591 41.454 42.059 -0.024 0.000 0.913 143 L HN 0.276 nan 8.230 nan 0.000 0.440 144 K N -0.394 119.990 120.400 -0.026 0.000 2.459 144 K HA 0.185 4.505 4.320 0.000 0.000 0.193 144 K C 0.817 177.407 176.600 -0.017 0.000 1.030 144 K CA 0.304 56.581 56.287 -0.016 0.000 1.026 144 K CB -0.081 32.412 32.500 -0.012 0.000 0.809 144 K HN 0.224 nan 8.250 nan 0.000 0.504 145 A N 1.958 124.762 122.820 -0.025 0.000 2.386 145 A HA 0.053 4.373 4.320 0.000 0.000 0.248 145 A C -0.204 177.369 177.584 -0.018 0.000 1.082 145 A CA -0.349 51.674 52.037 -0.024 0.000 0.789 145 A CB 0.273 19.252 19.000 -0.034 0.000 1.025 145 A HN 0.077 nan 8.150 nan 0.000 0.490 146 D N 1.723 122.113 120.400 -0.015 0.000 2.365 146 D HA 0.308 4.948 4.640 0.000 0.000 0.237 146 D C -1.681 174.610 176.300 -0.015 0.000 1.190 146 D CA -1.980 52.012 54.000 -0.012 0.000 0.867 146 D CB 1.162 41.956 40.800 -0.009 0.000 1.050 146 D HN 0.111 nan 8.370 nan 0.000 0.491 147 P HA -0.054 nan 4.420 nan 0.000 0.221 147 P C 0.963 178.256 177.300 -0.012 0.000 1.150 147 P CA 0.723 63.813 63.100 -0.017 0.000 0.800 147 P CB 0.226 31.918 31.700 -0.014 0.000 0.787 148 A N 0.601 123.416 122.820 -0.009 0.000 1.898 148 A HA -0.182 4.138 4.320 0.000 0.000 0.216 148 A C 2.363 179.943 177.584 -0.007 0.000 1.181 148 A CA 1.734 53.768 52.037 -0.006 0.000 0.620 148 A CB -1.124 17.873 19.000 -0.004 0.000 0.819 148 A HN 0.132 nan 8.150 nan 0.000 0.442 149 K N -0.253 120.142 120.400 -0.008 0.000 2.057 149 K HA -0.048 4.272 4.320 0.000 0.000 0.206 149 K C 2.155 178.749 176.600 -0.009 0.000 1.050 149 K CA 1.148 57.430 56.287 -0.008 0.000 0.935 149 K CB -0.339 32.156 32.500 -0.008 0.000 0.715 149 K HN 0.330 nan 8.250 nan 0.000 0.439 150 A N 1.225 124.036 122.820 -0.014 0.000 1.908 150 A HA -0.153 4.167 4.320 0.000 0.000 0.218 150 A C 2.332 179.907 177.584 -0.015 0.000 1.181 150 A CA 2.015 54.040 52.037 -0.020 0.000 0.627 150 A CB -0.831 18.150 19.000 -0.032 0.000 0.818 150 A HN 0.504 nan 8.150 nan 0.000 0.445 151 A N -0.680 122.133 122.820 -0.011 0.000 1.933 151 A HA -0.140 4.180 4.320 0.000 0.000 0.218 151 A C 2.100 179.685 177.584 0.002 0.000 1.175 151 A CA 1.975 54.011 52.037 -0.002 0.000 0.628 151 A CB -0.389 18.610 19.000 -0.001 0.000 0.814 151 A HN 0.526 nan 8.150 nan 0.000 0.444 152 K N -0.548 119.852 120.400 -0.001 0.000 2.057 152 K HA -0.069 4.251 4.320 0.000 0.000 0.207 152 K C 1.813 178.414 176.600 0.001 0.000 1.049 152 K CA 1.450 57.737 56.287 -0.000 0.000 0.931 152 K CB -0.233 32.266 32.500 -0.002 0.000 0.714 152 K HN 0.269 nan 8.250 nan 0.000 0.440 153 V N 0.779 120.693 119.914 0.000 0.000 2.358 153 V HA -0.240 3.880 4.120 0.000 0.000 0.246 153 V C 2.239 178.341 176.094 0.012 0.000 1.047 153 V CA 2.010 64.312 62.300 0.003 0.000 1.035 153 V CB -0.627 31.196 31.823 0.001 0.000 0.658 153 V HN 0.413 nan 8.190 nan 0.000 0.452 154 A N -0.416 122.414 122.820 0.017 0.000 1.933 154 A HA -0.186 4.134 4.320 0.000 0.000 0.218 154 A C 2.427 180.035 177.584 0.039 0.000 1.175 154 A CA 2.180 54.245 52.037 0.045 0.000 0.628 154 A CB -0.574 18.460 19.000 0.057 0.000 0.814 154 A HN 0.511 nan 8.150 nan 0.000 0.444 155 S N 0.034 115.747 115.700 0.022 0.000 2.461 155 S HA -0.075 4.395 4.470 0.000 0.000 0.228 155 S C 2.097 176.699 174.600 0.003 0.000 1.005 155 S CA 1.204 59.411 58.200 0.012 0.000 0.942 155 S CB -0.201 63.003 63.200 0.008 0.000 0.776 155 S HN 0.872 nan 8.310 nan 0.000 0.514 156 S N 1.776 117.478 115.700 0.002 0.000 2.527 156 S HA 0.099 4.569 4.470 0.000 0.000 0.222 156 S C 1.526 176.121 174.600 -0.008 0.000 0.985 156 S CA 0.144 58.342 58.200 -0.004 0.000 0.921 156 S CB -0.635 62.563 63.200 -0.004 0.000 0.772 156 S HN 0.716 nan 8.310 nan 0.000 0.529 157 I N -1.780 118.788 120.570 -0.004 0.000 3.968 157 I HA 0.454 4.624 4.170 0.000 0.000 0.328 157 I C 0.413 176.515 176.117 -0.026 0.000 1.290 157 I CA -0.478 60.815 61.300 -0.012 0.000 1.163 157 I CB 0.402 38.402 38.000 -0.001 0.000 1.024 157 I HN 0.232 nan 8.210 nan 0.000 0.413 158 S N 0.882 116.569 115.700 -0.022 0.000 2.546 158 S HA 0.555 5.025 4.470 0.000 0.000 0.274 158 S C -2.222 172.357 174.600 -0.034 0.000 1.121 158 S CA -0.990 57.186 58.200 -0.039 0.000 0.887 158 S CB 1.765 64.940 63.200 -0.041 0.000 1.094 158 S HN -0.122 nan 8.310 nan 0.000 0.474 159 P HA 0.037 nan 4.420 nan 0.000 0.226 159 P C 0.039 177.320 177.300 -0.032 0.000 1.153 159 P CA 0.417 63.495 63.100 -0.036 0.000 0.777 159 P CB 0.031 31.706 31.700 -0.042 0.000 0.794 160 R N 1.191 121.669 120.500 -0.037 0.000 2.296 160 R HA 0.160 4.500 4.340 0.000 0.000 0.323 160 R C -0.229 176.066 176.300 -0.009 0.000 1.067 160 R CA -0.217 55.865 56.100 -0.029 0.000 0.946 160 R CB 0.122 30.394 30.300 -0.048 0.000 0.991 160 R HN -0.053 nan 8.270 nan 0.000 0.448 161 K N 2.225 122.623 120.400 -0.004 0.000 2.297 161 K HA 0.148 4.468 4.320 0.000 0.000 0.286 161 K C -0.632 175.978 176.600 0.016 0.000 1.053 161 K CA 0.186 56.476 56.287 0.005 0.000 0.940 161 K CB 1.638 34.139 32.500 0.001 0.000 1.019 161 K HN 0.426 nan 8.250 nan 0.000 0.475 162 T N 1.701 116.270 114.554 0.025 0.000 2.841 162 T HA 0.383 4.733 4.350 0.000 0.000 0.283 162 T C -0.334 174.378 174.700 0.020 0.000 1.000 162 T CA -0.918 61.203 62.100 0.035 0.000 0.977 162 T CB 1.414 70.317 68.868 0.058 0.000 0.979 162 T HN 0.712 nan 8.240 nan 0.000 0.446 163 T N -0.599 113.965 114.554 0.017 0.000 2.950 163 T HA 0.697 5.047 4.350 0.000 0.000 0.288 163 T C 1.649 176.353 174.700 0.006 0.000 1.035 163 T CA -0.415 61.691 62.100 0.009 0.000 1.028 163 T CB 1.417 70.290 68.868 0.008 0.000 1.109 163 T HN 0.474 nan 8.240 nan 0.000 0.514 164 A N 1.022 123.843 122.820 0.002 0.000 1.917 164 A HA 0.113 4.433 4.320 0.000 0.000 0.219 164 A C 2.552 180.136 177.584 -0.000 0.000 1.182 164 A CA 2.091 54.128 52.037 -0.001 0.000 0.633 164 A CB -1.534 17.465 19.000 -0.002 0.000 0.819 164 A HN 1.300 nan 8.150 nan 0.000 0.448 165 A N -0.334 122.488 122.820 0.003 0.000 1.969 165 A HA -0.136 4.184 4.320 0.000 0.000 0.218 165 A C 1.744 179.332 177.584 0.006 0.000 1.169 165 A CA 1.686 53.725 52.037 0.004 0.000 0.635 165 A CB -0.504 18.499 19.000 0.005 0.000 0.810 165 A HN 0.474 nan 8.150 nan 0.000 0.445 166 D N 0.268 120.673 120.400 0.009 0.000 2.104 166 D HA -0.148 4.492 4.640 0.000 0.000 0.194 166 D C 1.852 178.157 176.300 0.009 0.000 0.994 166 D CA 1.253 55.262 54.000 0.014 0.000 0.830 166 D CB -0.284 40.530 40.800 0.024 0.000 0.959 166 D HN 0.458 nan 8.370 nan 0.000 0.452 167 L N 0.256 121.479 121.223 -0.000 0.000 2.240 167 L HA -0.034 4.306 4.340 0.000 0.000 0.211 167 L C 2.377 179.238 176.870 -0.014 0.000 1.106 167 L CA 0.518 55.350 54.840 -0.014 0.000 0.793 167 L CB -0.158 41.886 42.059 -0.026 0.000 0.927 167 L HN -0.020 nan 8.230 nan 0.000 0.446 168 K N 0.861 121.257 120.400 -0.007 0.000 2.148 168 K HA -0.126 4.194 4.320 0.000 0.000 0.204 168 K C 2.118 178.717 176.600 -0.001 0.000 1.050 168 K CA 1.097 57.381 56.287 -0.005 0.000 0.942 168 K CB 0.028 32.526 32.500 -0.002 0.000 0.724 168 K HN 0.223 nan 8.250 nan 0.000 0.446 169 A N 0.627 123.449 122.820 0.003 0.000 1.933 169 A HA -0.100 4.220 4.320 0.000 0.000 0.218 169 A C 2.176 179.763 177.584 0.006 0.000 1.175 169 A CA 1.562 53.603 52.037 0.007 0.000 0.628 169 A CB -0.543 18.463 19.000 0.011 0.000 0.814 169 A HN 0.167 nan 8.150 nan 0.000 0.444 170 V N -0.347 119.567 119.914 -0.000 0.000 2.307 170 V HA -0.288 3.832 4.120 0.000 0.000 0.245 170 V C 2.673 178.758 176.094 -0.015 0.000 1.045 170 V CA 2.210 64.506 62.300 -0.007 0.000 1.024 170 V CB -0.779 31.035 31.823 -0.016 0.000 0.651 170 V HN 0.719 nan 8.190 nan 0.000 0.449 171 Q N -0.344 119.445 119.800 -0.019 0.000 2.096 171 Q HA -0.265 4.075 4.340 0.000 0.000 0.204 171 Q C 2.002 178.001 176.000 -0.000 0.000 0.982 171 Q CA 2.056 57.847 55.803 -0.019 0.000 0.850 171 Q CB -0.107 28.620 28.738 -0.019 0.000 0.901 171 Q HN 0.628 nan 8.270 nan 0.000 0.422 172 D N 0.088 120.491 120.400 0.006 0.000 2.104 172 D HA -0.171 4.469 4.640 0.000 0.000 0.194 172 D C 1.736 178.056 176.300 0.032 0.000 0.994 172 D CA 1.220 55.231 54.000 0.017 0.000 0.830 172 D CB -0.104 40.706 40.800 0.016 0.000 0.959 172 D HN 0.052 nan 8.370 nan 0.000 0.452 173 K N 0.729 121.147 120.400 0.029 0.000 2.057 173 K HA -0.023 4.297 4.320 0.000 0.000 0.207 173 K C 2.082 178.727 176.600 0.074 0.000 1.049 173 K CA 0.605 56.920 56.287 0.046 0.000 0.931 173 K CB -0.568 31.948 32.500 0.027 0.000 0.714 173 K HN 0.106 nan 8.250 nan 0.000 0.440 174 L N 0.387 121.634 121.223 0.040 0.000 2.141 174 L HA -0.178 4.162 4.340 0.000 0.000 0.209 174 L C 2.234 179.177 176.870 0.122 0.000 1.094 174 L CA 1.502 56.377 54.840 0.059 0.000 0.763 174 L CB -0.251 41.792 42.059 -0.027 0.000 0.908 174 L HN 0.279 nan 8.230 nan 0.000 0.437 175 K N -0.922 119.522 120.400 0.073 0.000 2.026 175 K HA -0.169 4.151 4.320 0.000 0.000 0.208 175 K C 1.892 178.543 176.600 0.084 0.000 1.048 175 K CA 1.968 58.293 56.287 0.064 0.000 0.929 175 K CB 0.002 32.523 32.500 0.035 0.000 0.713 175 K HN 0.272 nan 8.250 nan 0.000 0.439 176 T N 0.702 115.313 114.554 0.095 0.000 2.746 176 T HA -0.165 4.185 4.350 0.000 0.000 0.267 176 T C 1.394 176.166 174.700 0.120 0.000 1.039 176 T CA 1.381 63.535 62.100 0.090 0.000 1.142 176 T CB -0.338 68.582 68.868 0.087 0.000 0.866 176 T HN 0.245 nan 8.240 nan 0.000 0.444 177 F N 1.631 121.599 119.950 0.030 0.000 2.069 177 F HA -0.161 4.366 4.527 0.000 0.000 0.298 177 F C 2.264 178.093 175.800 0.048 0.000 1.113 177 F CA 1.166 59.195 58.000 0.048 0.000 1.214 177 F CB -0.417 38.625 39.000 0.071 0.000 0.978 177 F HN -0.099 nan 8.300 nan 0.000 0.474 178 V N 0.757 120.774 119.914 0.173 0.000 2.427 178 V HA -0.265 3.856 4.120 0.000 0.000 0.248 178 V C 1.901 177.985 176.094 -0.018 0.000 1.051 178 V CA 2.207 64.540 62.300 0.054 0.000 1.048 178 V CB -0.826 31.064 31.823 0.112 0.000 0.666 178 V HN 0.407 nan 8.190 nan 0.000 0.456 179 E N 0.679 120.880 120.200 0.001 0.000 2.418 179 E HA -0.135 4.215 4.350 0.000 0.000 0.197 179 E C 1.988 178.563 176.600 -0.042 0.000 1.026 179 E CA 1.233 57.626 56.400 -0.013 0.000 0.862 179 E CB -0.355 29.346 29.700 0.001 0.000 0.799 179 E HN 0.781 nan 8.360 nan 0.000 0.518 180 T N -2.324 112.181 114.554 -0.081 0.000 3.118 180 T HA 0.117 4.467 4.350 0.000 0.000 0.260 180 T C 1.746 176.376 174.700 -0.115 0.000 1.139 180 T CA 0.484 62.523 62.100 -0.101 0.000 1.085 180 T CB 0.005 68.788 68.868 -0.142 0.000 0.934 180 T HN 0.325 nan 8.240 nan 0.000 0.518 181 G N 1.164 109.891 108.800 -0.120 0.000 2.184 181 G HA2 -0.267 3.693 3.960 0.000 0.000 0.264 181 G HA3 -0.267 3.693 3.960 0.000 0.000 0.264 181 G C 0.023 174.847 174.900 -0.126 0.000 0.975 181 G CA 0.247 45.290 45.100 -0.095 0.000 0.642 181 G HN 0.662 nan 8.290 nan 0.000 0.536 182 Q N -0.039 119.630 119.800 -0.219 0.000 2.569 182 Q HA 0.543 4.883 4.340 0.000 0.000 0.226 182 Q C 0.971 176.736 176.000 -0.391 0.000 1.136 182 Q CA -0.782 54.877 55.803 -0.241 0.000 0.947 182 Q CB 0.825 29.428 28.738 -0.223 0.000 1.218 182 Q HN 0.183 nan 8.270 nan 0.000 0.547 183 L N 1.296 122.420 121.223 -0.164 0.000 2.551 183 L HA 0.002 4.342 4.340 0.000 0.000 0.228 183 L C 1.418 178.426 176.870 0.230 0.000 1.153 183 L CA 1.576 56.435 54.840 0.032 0.000 0.851 183 L CB -1.170 40.979 42.059 0.150 0.000 0.959 183 L HN 0.866 nan 8.230 nan 0.000 0.451 184 G N 0.423 109.273 108.800 0.084 0.000 2.660 184 G HA2 -0.373 3.587 3.960 0.000 0.000 0.321 184 G HA3 -0.373 3.587 3.960 0.000 0.000 0.321 184 G C -1.185 173.716 174.900 0.002 0.000 1.246 184 G CA 0.371 45.531 45.100 0.100 0.000 1.000 184 G HN 0.260 nan 8.290 nan 0.000 0.550 185 P HA 0.156 nan 4.420 nan 0.000 0.231 185 P C 1.116 178.165 177.300 -0.419 0.000 1.158 185 P CA 1.063 63.956 63.100 -0.344 0.000 0.763 185 P CB -0.184 31.193 31.700 -0.539 0.000 0.805 186 F N -1.673 118.339 119.950 0.102 0.000 2.695 186 F HA 0.148 4.675 4.527 0.000 0.000 0.303 186 F C 1.010 176.782 175.800 -0.046 0.000 1.091 186 F CA -0.184 57.842 58.000 0.043 0.000 1.300 186 F CB -1.339 37.758 39.000 0.162 0.000 1.071 186 F HN -0.332 nan 8.300 nan 0.000 0.578 187 T N 1.960 116.562 114.554 0.080 0.000 2.866 187 T HA -0.071 4.279 4.350 0.000 0.000 0.293 187 T C 0.711 175.386 174.700 -0.040 0.000 1.005 187 T CA 0.448 62.558 62.100 0.018 0.000 1.162 187 T CB -0.438 68.430 68.868 0.001 0.000 0.968 187 T HN 0.473 nan 8.240 nan 0.000 0.530 188 N N -0.238 118.432 118.700 -0.050 0.000 2.741 188 N HA -0.199 4.541 4.740 0.000 0.000 0.250 188 N C 0.200 175.622 175.510 -0.146 0.000 1.115 188 N CA -0.028 52.984 53.050 -0.063 0.000 0.724 188 N CB -0.839 37.633 38.487 -0.025 0.000 1.090 188 N HN 0.859 nan 8.380 nan 0.000 0.558 189 A N -0.128 122.516 122.820 -0.293 0.000 2.520 189 A HA 0.043 4.363 4.320 0.000 0.000 0.235 189 A C 0.932 178.240 177.584 -0.460 0.000 1.065 189 A CA 0.176 51.861 52.037 -0.586 0.000 0.764 189 A CB 0.065 18.303 19.000 -1.270 0.000 1.002 189 A HN 0.437 nan 8.150 nan 0.000 0.502 190 Y N 0.976 121.045 120.300 -0.385 0.000 2.315 190 Y HA -0.269 4.281 4.550 0.000 0.000 0.288 190 Y C 1.729 177.498 175.900 -0.218 0.000 1.154 190 Y CA 1.450 59.451 58.100 -0.166 0.000 1.229 190 Y CB -0.334 38.116 38.460 -0.018 0.000 0.980 190 Y HN 0.889 nan 8.280 nan 0.000 0.540 191 F N -0.879 118.918 119.950 -0.256 0.000 2.615 191 F HA 0.149 4.676 4.527 0.000 0.000 0.297 191 F C 0.492 176.177 175.800 -0.192 0.000 1.124 191 F CA -0.402 57.275 58.000 -0.540 0.000 1.451 191 F CB -1.141 37.266 39.000 -0.988 0.000 1.103 191 F HN -0.262 nan 8.300 nan 0.000 0.569 192 L N 2.086 123.218 121.223 -0.151 0.000 2.540 192 L HA 0.225 4.565 4.340 0.000 0.000 0.276 192 L C 1.539 178.435 176.870 0.043 0.000 1.212 192 L CA 0.914 55.756 54.840 0.003 0.000 0.893 192 L CB -0.124 41.890 42.059 -0.075 0.000 1.138 192 L HN 0.650 nan 8.230 nan 0.000 0.491 193 G N 1.953 110.790 108.800 0.062 0.000 2.179 193 G HA2 -0.070 3.890 3.960 0.000 0.000 0.260 193 G HA3 -0.070 3.890 3.960 0.000 0.000 0.260 193 G C 0.584 175.523 174.900 0.065 0.000 0.977 193 G CA 0.128 45.258 45.100 0.051 0.000 0.641 193 G HN 1.553 nan 8.290 nan 0.000 0.533 194 G N -1.310 107.545 108.800 0.092 0.000 2.690 194 G HA2 0.395 4.355 3.960 0.000 0.000 0.686 194 G HA3 0.395 4.355 3.960 0.000 0.000 0.686 194 G C -0.873 174.138 174.900 0.185 0.000 1.277 194 G CA 0.420 45.593 45.100 0.122 0.000 0.799 194 G HN 2.009 nan 8.290 nan 0.000 0.613 195 H N 2.768 121.915 119.070 0.128 0.000 3.087 195 H HA 0.437 4.993 4.556 0.000 0.000 0.348 195 H C -1.859 173.630 175.328 0.269 0.000 1.092 195 H CA -0.798 55.364 56.048 0.190 0.000 1.285 195 H CB 2.492 32.392 29.762 0.230 0.000 1.875 195 H HN 0.314 nan 8.280 nan 0.000 0.512 196 P HA -0.060 nan 4.420 nan 0.000 0.218 196 P C 0.934 178.533 177.300 0.499 0.000 1.149 196 P CA 1.320 64.610 63.100 0.317 0.000 0.817 196 P CB 0.084 31.876 31.700 0.153 0.000 0.785 197 A N -2.000 121.170 122.820 0.583 0.000 2.235 197 A HA -0.026 4.294 4.320 0.000 0.000 0.208 197 A C 0.350 177.966 177.584 0.054 0.000 1.172 197 A CA 0.131 52.383 52.037 0.358 0.000 0.786 197 A CB -1.112 18.056 19.000 0.280 0.000 0.804 197 A HN 0.113 nan 8.150 nan 0.000 0.479 198 Y N -0.559 119.872 120.300 0.218 0.000 2.367 198 Y HA 0.366 4.916 4.550 0.000 0.000 0.342 198 Y C 0.480 176.545 175.900 0.276 0.000 0.979 198 Y CA -0.282 57.916 58.100 0.164 0.000 1.161 198 Y CB 0.648 39.207 38.460 0.164 0.000 1.155 198 Y HN 0.297 nan 8.280 nan 0.000 0.503 199 Y N 0.998 121.407 120.300 0.181 0.000 2.462 199 Y HA 0.178 4.728 4.550 0.000 0.000 0.253 199 Y C 0.340 176.215 175.900 -0.042 0.000 1.095 199 Y CA -0.721 57.352 58.100 -0.045 0.000 1.283 199 Y CB -0.100 38.123 38.460 -0.395 0.000 1.138 199 Y HN 0.344 nan 8.280 nan 0.000 0.522 200 L N 2.117 123.449 121.223 0.181 0.000 2.461 200 L HA 0.102 4.442 4.340 0.000 0.000 0.272 200 L C 0.366 177.287 176.870 0.084 0.000 1.197 200 L CA -0.461 54.448 54.840 0.114 0.000 0.836 200 L CB -0.016 42.124 42.059 0.135 0.000 1.105 200 L HN 0.226 nan 8.230 nan 0.000 0.477 201 D N 2.431 122.859 120.400 0.046 0.000 2.329 201 D HA 0.206 4.846 4.640 0.000 0.000 0.246 201 D C -2.120 174.186 176.300 0.010 0.000 1.111 201 D CA -1.775 52.241 54.000 0.027 0.000 0.941 201 D CB 0.189 40.997 40.800 0.013 0.000 1.169 201 D HN 0.226 nan 8.370 nan 0.000 0.441 202 P HA -0.169 nan 4.420 nan 0.000 0.216 202 P C 0.881 178.163 177.300 -0.030 0.000 1.150 202 P CA 1.471 64.557 63.100 -0.022 0.000 0.843 202 P CB 0.171 31.860 31.700 -0.018 0.000 0.787 203 E N -1.351 118.838 120.200 -0.019 0.000 2.072 203 E HA -0.109 4.241 4.350 0.000 0.000 0.191 203 E C 1.992 178.575 176.600 -0.029 0.000 0.985 203 E CA 1.546 57.931 56.400 -0.025 0.000 0.801 203 E CB -1.307 28.384 29.700 -0.016 0.000 0.750 203 E HN 0.207 nan 8.360 nan 0.000 0.452 204 T N 0.353 114.899 114.554 -0.013 0.000 2.821 204 T HA -0.089 4.261 4.350 0.000 0.000 0.267 204 T C 1.450 176.141 174.700 -0.015 0.000 1.046 204 T CA 1.318 63.416 62.100 -0.003 0.000 1.139 204 T CB -0.372 68.510 68.868 0.023 0.000 0.871 204 T HN 0.209 nan 8.240 nan 0.000 0.454 205 N N 0.822 119.505 118.700 -0.028 0.000 2.166 205 N HA -0.051 4.689 4.740 0.000 0.000 0.186 205 N C 1.681 177.132 175.510 -0.099 0.000 1.019 205 N CA 0.621 53.629 53.050 -0.069 0.000 0.856 205 N CB -0.215 38.212 38.487 -0.100 0.000 0.993 205 N HN 0.138 nan 8.380 nan 0.000 0.426 206 L N 1.136 122.305 121.223 -0.089 0.000 2.056 206 L HA -0.002 4.338 4.340 0.000 0.000 0.207 206 L C 1.670 178.463 176.870 -0.129 0.000 1.078 206 L CA 1.347 56.126 54.840 -0.102 0.000 0.749 206 L CB -0.349 41.662 42.059 -0.080 0.000 0.901 206 L HN 0.187 nan 8.230 nan 0.000 0.433 207 I N -0.286 120.202 120.570 -0.135 0.000 2.226 207 I HA -0.285 3.885 4.170 0.000 0.000 0.245 207 I C 2.590 178.517 176.117 -0.316 0.000 1.100 207 I CA 1.209 62.351 61.300 -0.264 0.000 1.374 207 I CB -0.704 37.195 38.000 -0.168 0.000 1.057 207 I HN 0.347 nan 8.210 nan 0.000 0.413 208 A N 0.231 123.003 122.820 -0.080 0.000 1.933 208 A HA -0.187 4.133 4.320 0.000 0.000 0.218 208 A C 2.392 180.036 177.584 0.099 0.000 1.175 208 A CA 2.362 54.452 52.037 0.088 0.000 0.628 208 A CB -1.035 18.016 19.000 0.085 0.000 0.814 208 A HN 0.381 nan 8.150 nan 0.000 0.444 209 T N 0.178 114.711 114.554 -0.035 0.000 2.777 209 T HA 0.033 4.383 4.350 0.000 0.000 0.266 209 T C 2.228 176.942 174.700 0.023 0.000 1.040 209 T CA 1.386 63.453 62.100 -0.055 0.000 1.141 209 T CB -0.399 68.367 68.868 -0.169 0.000 0.868 209 T HN 0.586 nan 8.240 nan 0.000 0.444 210 A N 1.467 124.259 122.820 -0.047 0.000 1.908 210 A HA -0.194 4.126 4.320 0.000 0.000 0.218 210 A C 2.071 179.733 177.584 0.130 0.000 1.181 210 A CA 1.606 53.638 52.037 -0.008 0.000 0.627 210 A CB -0.781 18.155 19.000 -0.107 0.000 0.818 210 A HN 0.489 nan 8.150 nan 0.000 0.445 211 H N -2.510 116.604 119.070 0.074 0.000 2.428 211 H HA -0.078 4.478 4.556 0.000 0.000 0.296 211 H C 1.800 176.998 175.328 -0.216 0.000 1.062 211 H CA 1.141 57.177 56.048 -0.021 0.000 1.350 211 H CB -0.806 28.986 29.762 0.050 0.000 1.403 211 H HN 0.724 nan 8.280 nan 0.000 0.533 212 Y N 0.857 121.129 120.300 -0.047 0.000 2.081 212 Y HA -0.266 4.284 4.550 0.000 0.000 0.280 212 Y C 2.149 178.114 175.900 0.107 0.000 1.163 212 Y CA 1.201 59.313 58.100 0.020 0.000 1.135 212 Y CB -0.354 38.212 38.460 0.176 0.000 0.970 212 Y HN 0.048 nan 8.280 nan 0.000 0.498 213 L N 0.958 122.381 121.223 0.333 0.000 2.017 213 L HA -0.206 4.134 4.340 0.000 0.000 0.208 213 L C 2.499 179.402 176.870 0.055 0.000 1.073 213 L CA 2.175 57.129 54.840 0.190 0.000 0.745 213 L CB -1.362 40.786 42.059 0.149 0.000 0.894 213 L HN 0.434 nan 8.230 nan 0.000 0.432 214 E N -0.802 119.438 120.200 0.066 0.000 2.077 214 E HA -0.229 4.121 4.350 0.000 0.000 0.193 214 E C 2.131 178.651 176.600 -0.133 0.000 0.989 214 E CA 1.147 57.564 56.400 0.028 0.000 0.800 214 E CB 0.021 29.820 29.700 0.166 0.000 0.746 214 E HN 0.465 nan 8.360 nan 0.000 0.452 215 A N 0.879 123.583 122.820 -0.194 0.000 1.972 215 A HA -0.130 4.190 4.320 0.000 0.000 0.219 215 A C 2.154 179.645 177.584 -0.155 0.000 1.169 215 A CA 0.899 52.712 52.037 -0.374 0.000 0.635 215 A CB -0.560 18.164 19.000 -0.459 0.000 0.810 215 A HN 0.309 nan 8.150 nan 0.000 0.446 216 L N -1.142 120.015 121.223 -0.111 0.000 2.127 216 L HA -0.195 4.145 4.340 0.000 0.000 0.211 216 L C 2.830 179.599 176.870 -0.168 0.000 1.089 216 L CA 1.366 56.066 54.840 -0.232 0.000 0.757 216 L CB -0.383 41.517 42.059 -0.264 0.000 0.899 216 L HN 0.371 nan 8.230 nan 0.000 0.434 217 R N -0.604 119.808 120.500 -0.146 0.000 2.140 217 R HA -0.035 4.305 4.340 0.000 0.000 0.213 217 R C 2.210 178.412 176.300 -0.164 0.000 1.059 217 R CA 0.618 56.642 56.100 -0.126 0.000 1.000 217 R CB -0.185 30.060 30.300 -0.092 0.000 0.910 217 R HN 0.246 nan 8.270 nan 0.000 0.455 218 L N 1.902 122.963 121.223 -0.270 0.000 2.141 218 L HA -0.205 4.135 4.340 0.000 0.000 0.209 218 L C 2.256 178.980 176.870 -0.243 0.000 1.094 218 L CA 1.478 56.113 54.840 -0.343 0.000 0.763 218 L CB -0.110 41.507 42.059 -0.735 0.000 0.908 218 L HN 0.093 nan 8.230 nan 0.000 0.437 219 Q N -1.219 118.463 119.800 -0.197 0.000 2.226 219 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 219 Q C 1.792 177.838 176.000 0.077 0.000 0.975 219 Q CA 2.053 57.842 55.803 -0.024 0.000 0.866 219 Q CB -1.283 27.422 28.738 -0.054 0.000 0.915 219 Q HN 0.334 nan 8.270 nan 0.000 0.440 220 V N 1.076 120.976 119.914 -0.024 0.000 2.332 220 V HA -0.289 3.831 4.120 0.000 0.000 0.248 220 V C 2.169 178.231 176.094 -0.053 0.000 1.055 220 V CA 2.337 64.616 62.300 -0.036 0.000 1.038 220 V CB -0.546 31.242 31.823 -0.059 0.000 0.651 220 V HN 0.427 nan 8.190 nan 0.000 0.450 221 K N 0.079 120.438 120.400 -0.068 0.000 2.103 221 K HA -0.017 4.303 4.320 0.000 0.000 0.204 221 K C 2.323 178.876 176.600 -0.078 0.000 1.052 221 K CA 1.276 57.514 56.287 -0.082 0.000 0.945 221 K CB -0.376 32.066 32.500 -0.097 0.000 0.722 221 K HN 0.461 nan 8.250 nan 0.000 0.443 222 A N 1.537 124.339 122.820 -0.030 0.000 1.933 222 A HA -0.102 4.218 4.320 0.000 0.000 0.218 222 A C 2.339 179.911 177.584 -0.021 0.000 1.175 222 A CA 1.831 53.878 52.037 0.017 0.000 0.628 222 A CB -0.580 18.497 19.000 0.128 0.000 0.814 222 A HN 0.323 nan 8.150 nan 0.000 0.444 223 A N -0.477 122.292 122.820 -0.084 0.000 1.929 223 A HA -0.079 4.241 4.320 0.000 0.000 0.216 223 A C 2.203 179.686 177.584 -0.169 0.000 1.176 223 A CA 1.437 53.307 52.037 -0.279 0.000 0.628 223 A CB -0.455 18.282 19.000 -0.438 0.000 0.816 223 A HN 0.539 nan 8.150 nan 0.000 0.444 224 R N -0.137 120.287 120.500 -0.126 0.000 2.127 224 R HA -0.123 4.217 4.340 0.000 0.000 0.238 224 R C 2.180 178.403 176.300 -0.128 0.000 1.134 224 R CA 1.374 57.407 56.100 -0.112 0.000 0.975 224 R CB -0.386 29.858 30.300 -0.094 0.000 0.865 224 R HN 0.431 nan 8.270 nan 0.000 0.447 225 A N 0.852 123.582 122.820 -0.150 0.000 1.940 225 A HA -0.194 4.127 4.320 0.000 0.000 0.219 225 A C 2.161 179.690 177.584 -0.092 0.000 1.176 225 A CA 1.681 53.600 52.037 -0.197 0.000 0.631 225 A CB -0.424 18.363 19.000 -0.355 0.000 0.814 225 A HN 0.379 nan 8.150 nan 0.000 0.446 226 M N -0.707 118.835 119.600 -0.097 0.000 2.229 226 M HA -0.115 4.365 4.480 0.000 0.000 0.264 226 M C 2.378 178.559 176.300 -0.199 0.000 1.063 226 M CA 1.341 56.559 55.300 -0.135 0.000 1.114 226 M CB -0.302 32.221 32.600 -0.129 0.000 1.387 226 M HN 0.465 nan 8.290 nan 0.000 0.420 227 A N -0.340 122.391 122.820 -0.149 0.000 2.067 227 A HA -0.009 4.311 4.320 0.000 0.000 0.217 227 A C 2.197 179.712 177.584 -0.115 0.000 1.156 227 A CA 0.770 52.736 52.037 -0.118 0.000 0.683 227 A CB -0.704 18.249 19.000 -0.079 0.000 0.808 227 A HN 0.272 nan 8.150 nan 0.000 0.455 228 V N -0.900 118.920 119.914 -0.156 0.000 2.255 228 V HA -0.258 3.863 4.120 0.000 0.000 0.247 228 V C 2.225 178.292 176.094 -0.045 0.000 1.051 228 V CA 2.262 64.474 62.300 -0.148 0.000 1.018 228 V CB -0.857 30.807 31.823 -0.266 0.000 0.641 228 V HN 0.599 nan 8.190 nan 0.000 0.445 229 F N 0.500 120.336 119.950 -0.190 0.000 2.446 229 F HA 0.312 4.839 4.527 0.000 0.000 0.292 229 F C 2.185 177.658 175.800 -0.545 0.000 1.096 229 F CA 0.559 58.349 58.000 -0.351 0.000 1.438 229 F CB -1.170 37.523 39.000 -0.510 0.000 1.107 229 F HN 0.194 nan 8.300 nan 0.000 0.546 230 G N -1.435 107.084 108.800 -0.469 0.000 3.337 230 G HA2 0.431 4.391 3.960 0.000 0.000 0.246 230 G HA3 0.431 4.391 3.960 0.000 0.000 0.246 230 G C 1.178 176.034 174.900 -0.073 0.000 1.131 230 G CA 0.570 45.284 45.100 -0.643 0.000 0.773 230 G HN 0.420 nan 8.290 nan 0.000 0.544 231 A N -0.335 122.468 122.820 -0.030 0.000 2.125 231 A HA -0.143 4.177 4.320 0.000 0.000 0.226 231 A C 0.762 178.359 177.584 0.022 0.000 0.600 231 A CA 1.787 53.848 52.037 0.040 0.000 1.189 231 A CB -1.636 17.428 19.000 0.108 0.000 1.399 231 A HN 1.390 nan 8.150 nan 0.000 0.704 232 K N -0.909 119.503 120.400 0.020 0.000 2.660 232 K HA 0.612 4.932 4.320 0.000 0.000 0.285 232 K C -1.153 175.449 176.600 0.002 0.000 0.997 232 K CA -0.094 56.198 56.287 0.009 0.000 0.861 232 K CB 0.839 33.359 32.500 0.033 0.000 1.469 232 K HN 0.745 nan 8.250 nan 0.000 0.395 233 N N 1.288 119.967 118.700 -0.035 0.000 2.371 233 N HA 0.479 5.220 4.740 0.000 0.000 0.291 233 N C -2.707 172.754 175.510 -0.081 0.000 1.053 233 N CA -1.155 51.856 53.050 -0.064 0.000 0.870 233 N CB 1.792 40.205 38.487 -0.123 0.000 1.503 233 N HN 0.504 nan 8.380 nan 0.000 0.485 234 P HA 0.273 nan 4.420 nan 0.000 0.276 234 P C -1.301 175.986 177.300 -0.021 0.000 1.252 234 P CA 0.201 63.219 63.100 -0.138 0.000 0.802 234 P CB 0.302 31.810 31.700 -0.320 0.000 1.035 235 H N -2.048 117.070 119.070 0.081 0.000 3.194 235 H HA -0.094 4.462 4.556 0.000 0.000 0.347 235 H C 0.024 175.434 175.328 0.137 0.000 1.106 235 H CA -0.069 56.048 56.048 0.116 0.000 1.110 235 H CB -1.513 28.300 29.762 0.085 0.000 1.586 235 H HN 0.610 nan 8.280 nan 0.000 0.391 236 T N 0.138 114.877 114.554 0.309 0.000 2.855 236 T HA 0.068 4.418 4.350 0.000 0.000 0.322 236 T C 0.642 175.546 174.700 0.340 0.000 1.088 236 T CA -0.149 62.141 62.100 0.315 0.000 1.104 236 T CB 1.911 71.027 68.868 0.414 0.000 0.996 236 T HN 0.655 nan 8.240 nan 0.000 0.549 237 Q N 1.264 121.284 119.800 0.368 0.000 3.662 237 Q HA 0.406 4.746 4.340 0.000 0.000 0.237 237 Q C -0.714 175.495 176.000 0.348 0.000 0.895 237 Q CA -0.584 55.396 55.803 0.295 0.000 0.767 237 Q CB 0.161 29.021 28.738 0.203 0.000 1.469 237 Q HN 0.891 nan 8.270 nan 0.000 0.424 238 F N -2.097 117.916 119.950 0.104 0.000 2.975 238 F HA 0.365 4.892 4.527 0.000 0.000 0.366 238 F C 0.108 175.948 175.800 0.067 0.000 1.071 238 F CA -0.409 57.634 58.000 0.072 0.000 1.102 238 F CB 0.406 39.429 39.000 0.038 0.000 1.176 238 F HN 0.013 nan 8.300 nan 0.000 0.545 239 T N 1.777 115.988 114.554 -0.572 0.000 2.882 239 T HA 0.696 5.046 4.350 0.000 0.000 0.287 239 T C -0.242 174.350 174.700 -0.180 0.000 0.992 239 T CA -0.168 61.640 62.100 -0.486 0.000 1.076 239 T CB 2.030 70.582 68.868 -0.526 0.000 0.961 239 T HN 0.554 nan 8.240 nan 0.000 0.490 240 V N -0.746 119.094 119.914 -0.123 0.000 3.159 240 V HA 0.704 4.825 4.120 0.000 0.000 0.308 240 V C -0.083 175.952 176.094 -0.097 0.000 1.190 240 V CA -1.456 60.823 62.300 -0.035 0.000 1.037 240 V CB 1.435 33.305 31.823 0.078 0.000 1.060 240 V HN 0.792 nan 8.190 nan 0.000 0.437 241 V N 2.470 122.307 119.914 -0.128 0.000 2.617 241 V HA 0.460 4.580 4.120 0.000 0.000 0.304 241 V C 1.701 177.621 176.094 -0.289 0.000 1.040 241 V CA 1.847 63.907 62.300 -0.400 0.000 1.149 241 V CB -0.131 31.149 31.823 -0.905 0.000 0.914 241 V HN 1.987 nan 8.190 nan 0.000 0.487 242 G N 2.814 111.452 108.800 -0.270 0.000 2.194 242 G HA2 0.095 4.055 3.960 0.000 0.000 0.236 242 G HA3 0.095 4.055 3.960 0.000 0.000 0.236 242 G C 0.637 175.544 174.900 0.011 0.000 0.987 242 G CA 0.025 45.105 45.100 -0.033 0.000 0.635 242 G HN 1.938 nan 8.290 nan 0.000 0.520 243 G N -1.950 106.828 108.800 -0.036 0.000 2.553 243 G HA2 0.596 4.556 3.960 0.000 0.000 0.106 243 G HA3 0.596 4.556 3.960 0.000 0.000 0.106 243 G C -0.345 174.516 174.900 -0.066 0.000 1.126 243 G CA 1.101 46.179 45.100 -0.036 0.000 1.075 243 G HN 1.922 nan 8.290 nan 0.000 0.472 244 V N -2.454 117.429 119.914 -0.051 0.000 3.141 244 V HA 0.878 4.998 4.120 0.000 0.000 0.312 244 V C 0.905 176.968 176.094 -0.053 0.000 1.157 244 V CA 0.756 63.033 62.300 -0.037 0.000 1.041 244 V CB 1.321 33.182 31.823 0.062 0.000 1.071 244 V HN 1.735 nan 8.190 nan 0.000 0.441 245 T N -2.759 111.803 114.554 0.014 0.000 3.001 245 T HA 0.057 4.407 4.350 0.000 0.000 0.251 245 T C 0.836 175.515 174.700 -0.035 0.000 1.040 245 T CA 0.817 62.924 62.100 0.012 0.000 0.985 245 T CB -0.711 68.228 68.868 0.117 0.000 1.011 245 T HN 1.426 nan 8.240 nan 0.000 0.509 246 C N 2.134 121.420 119.300 -0.024 0.000 2.518 246 C HA 0.522 4.982 4.460 0.000 0.000 0.456 246 C C 1.399 176.340 174.990 -0.082 0.000 1.016 246 C CA -1.611 57.416 59.018 0.015 0.000 1.210 246 C CB -2.734 25.040 27.740 0.058 0.000 1.542 246 C HN 0.413 nan 8.230 nan 0.000 0.545 247 Y N 0.435 120.769 120.300 0.058 0.000 2.298 247 Y HA -0.194 4.356 4.550 0.000 0.000 0.287 247 Y C 2.253 178.173 175.900 0.034 0.000 1.164 247 Y CA 2.178 60.303 58.100 0.041 0.000 1.229 247 Y CB -0.254 38.231 38.460 0.040 0.000 0.977 247 Y HN 0.564 nan 8.280 nan 0.000 0.538 248 D N -0.282 120.218 120.400 0.167 0.000 2.310 248 D HA -0.109 4.531 4.640 0.000 0.000 0.212 248 D C 2.032 178.394 176.300 0.103 0.000 0.965 248 D CA 0.918 54.995 54.000 0.128 0.000 0.879 248 D CB -0.158 40.714 40.800 0.121 0.000 0.921 248 D HN 0.292 nan 8.370 nan 0.000 0.510 249 A N -0.353 122.493 122.820 0.042 0.000 2.172 249 A HA -0.048 4.272 4.320 0.000 0.000 0.216 249 A C 1.758 179.304 177.584 -0.063 0.000 1.154 249 A CA 0.492 52.480 52.037 -0.082 0.000 0.701 249 A CB -0.264 18.475 19.000 -0.435 0.000 0.789 249 A HN 0.243 nan 8.150 nan 0.000 0.465 250 L N 0.226 121.450 121.223 0.002 0.000 2.418 250 L HA 0.047 4.387 4.340 0.000 0.000 0.218 250 L C 1.585 178.436 176.870 -0.031 0.000 1.125 250 L CA 1.369 56.197 54.840 -0.020 0.000 0.835 250 L CB -0.879 41.197 42.059 0.029 0.000 0.953 250 L HN 0.505 nan 8.230 nan 0.000 0.454 251 T N -3.576 110.995 114.554 0.028 0.000 2.913 251 T HA 0.184 4.534 4.350 0.000 0.000 0.297 251 T C -1.570 173.149 174.700 0.030 0.000 1.029 251 T CA -1.510 60.609 62.100 0.031 0.000 1.104 251 T CB 1.136 70.037 68.868 0.055 0.000 0.964 251 T HN -0.088 nan 8.240 nan 0.000 0.532 252 P HA -0.103 nan 4.420 nan 0.000 0.218 252 P C 1.453 178.785 177.300 0.053 0.000 1.148 252 P CA 1.037 64.147 63.100 0.017 0.000 0.822 252 P CB 0.062 31.764 31.700 0.004 0.000 0.784 253 Q N -0.834 119.000 119.800 0.056 0.000 2.050 253 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 253 Q C 2.341 178.399 176.000 0.097 0.000 0.980 253 Q CA 1.369 57.211 55.803 0.065 0.000 0.840 253 Q CB -0.598 28.172 28.738 0.052 0.000 0.898 253 Q HN 0.099 nan 8.270 nan 0.000 0.424 254 R N 0.201 120.781 120.500 0.133 0.000 2.092 254 R HA -0.004 4.336 4.340 0.000 0.000 0.231 254 R C 2.229 178.697 176.300 0.281 0.000 1.119 254 R CA 1.047 57.267 56.100 0.200 0.000 0.970 254 R CB -0.598 29.865 30.300 0.272 0.000 0.864 254 R HN 0.365 nan 8.270 nan 0.000 0.440 255 I N 0.510 121.251 120.570 0.285 0.000 2.315 255 I HA -0.231 3.939 4.170 0.000 0.000 0.248 255 I C 2.425 178.691 176.117 0.248 0.000 1.117 255 I CA 1.252 62.750 61.300 0.329 0.000 1.404 255 I CB -0.338 37.776 38.000 0.189 0.000 1.071 255 I HN 0.074 nan 8.210 nan 0.000 0.419 256 A N 0.108 123.022 122.820 0.157 0.000 1.930 256 A HA -0.250 4.070 4.320 0.000 0.000 0.217 256 A C 2.322 179.972 177.584 0.110 0.000 1.175 256 A CA 1.781 53.889 52.037 0.118 0.000 0.627 256 A CB -0.567 18.478 19.000 0.075 0.000 0.815 256 A HN 0.488 nan 8.150 nan 0.000 0.443 257 E N -1.237 119.024 120.200 0.101 0.000 2.072 257 E HA -0.200 4.150 4.350 0.000 0.000 0.191 257 E C 1.782 178.405 176.600 0.037 0.000 0.985 257 E CA 1.275 57.707 56.400 0.053 0.000 0.801 257 E CB -0.265 29.458 29.700 0.038 0.000 0.750 257 E HN 0.596 nan 8.360 nan 0.000 0.452 258 F N 1.939 121.826 119.950 -0.103 0.000 2.069 258 F HA -0.203 4.324 4.527 0.000 0.000 0.298 258 F C 2.303 178.107 175.800 0.007 0.000 1.113 258 F CA 2.224 60.111 58.000 -0.187 0.000 1.214 258 F CB -0.257 38.470 39.000 -0.455 0.000 0.978 258 F HN 0.059 nan 8.300 nan 0.000 0.474 259 E N 0.164 120.511 120.200 0.246 0.000 2.085 259 E HA -0.249 4.101 4.350 0.000 0.000 0.194 259 E C 2.213 178.923 176.600 0.184 0.000 0.994 259 E CA 1.218 57.789 56.400 0.286 0.000 0.801 259 E CB -0.380 29.486 29.700 0.277 0.000 0.743 259 E HN 0.486 nan 8.360 nan 0.000 0.453 260 A N 0.628 123.489 122.820 0.068 0.000 1.930 260 A HA -0.116 4.204 4.320 0.000 0.000 0.217 260 A C 2.159 179.702 177.584 -0.068 0.000 1.175 260 A CA 1.021 53.058 52.037 0.000 0.000 0.627 260 A CB -0.501 18.495 19.000 -0.006 0.000 0.815 260 A HN 0.309 nan 8.150 nan 0.000 0.443 261 L N -2.460 118.695 121.223 -0.113 0.000 2.109 261 L HA -0.151 4.189 4.340 0.000 0.000 0.207 261 L C 2.481 179.244 176.870 -0.179 0.000 1.086 261 L CA 1.406 56.148 54.840 -0.164 0.000 0.760 261 L CB -0.484 41.448 42.059 -0.212 0.000 0.910 261 L HN 0.789 nan 8.230 nan 0.000 0.437 262 W N 1.495 122.543 121.300 -0.420 0.000 2.355 262 W HA -0.196 4.464 4.660 0.000 0.000 0.309 262 W C 2.388 178.808 176.519 -0.166 0.000 1.206 262 W CA 1.354 58.484 57.345 -0.359 0.000 1.284 262 W CB -0.097 29.090 29.460 -0.456 0.000 1.145 262 W HN -0.128 nan 8.180 nan 0.000 0.502 263 K N 0.066 120.164 120.400 -0.504 0.000 2.097 263 K HA -0.252 4.068 4.320 0.000 0.000 0.206 263 K C 2.058 178.381 176.600 -0.462 0.000 1.049 263 K CA 1.918 57.749 56.287 -0.759 0.000 0.933 263 K CB -0.396 31.875 32.500 -0.382 0.000 0.717 263 K HN 0.329 nan 8.250 nan 0.000 0.442 264 E N 0.124 120.163 120.200 -0.269 0.000 2.106 264 E HA -0.137 4.213 4.350 0.000 0.000 0.192 264 E C 1.579 178.104 176.600 -0.125 0.000 0.984 264 E CA 1.382 57.684 56.400 -0.163 0.000 0.806 264 E CB 0.171 29.803 29.700 -0.114 0.000 0.750 264 E HN 0.146 nan 8.360 nan 0.000 0.458 265 T N 0.891 115.354 114.554 -0.153 0.000 2.708 265 T HA -0.187 4.163 4.350 0.000 0.000 0.266 265 T C 1.775 176.453 174.700 -0.037 0.000 1.037 265 T CA 1.594 63.655 62.100 -0.064 0.000 1.146 265 T CB -0.199 68.641 68.868 -0.048 0.000 0.865 265 T HN 0.167 nan 8.240 nan 0.000 0.435 266 K N 1.026 121.277 120.400 -0.249 0.000 2.097 266 K HA -0.015 4.305 4.320 0.000 0.000 0.206 266 K C 2.484 179.007 176.600 -0.127 0.000 1.049 266 K CA 1.140 57.296 56.287 -0.218 0.000 0.933 266 K CB -0.309 31.869 32.500 -0.536 0.000 0.717 266 K HN 0.272 nan 8.250 nan 0.000 0.442 267 A N 0.780 123.505 122.820 -0.158 0.000 1.908 267 A HA -0.184 4.136 4.320 0.000 0.000 0.218 267 A C 1.995 179.562 177.584 -0.028 0.000 1.181 267 A CA 1.455 53.433 52.037 -0.097 0.000 0.627 267 A CB -0.827 18.114 19.000 -0.099 0.000 0.818 267 A HN 0.539 nan 8.150 nan 0.000 0.445 268 F N 0.484 120.380 119.950 -0.090 0.000 2.146 268 F HA -0.131 4.396 4.527 0.000 0.000 0.298 268 F C 2.243 178.055 175.800 0.019 0.000 1.096 268 F CA 1.819 59.788 58.000 -0.052 0.000 1.275 268 F CB -0.236 38.733 39.000 -0.052 0.000 1.008 268 F HN 0.033 nan 8.300 nan 0.000 0.480 269 V N 0.645 120.679 119.914 0.199 0.000 2.255 269 V HA -0.343 3.777 4.120 0.000 0.000 0.247 269 V C 2.046 178.128 176.094 -0.020 0.000 1.051 269 V CA 2.412 64.826 62.300 0.190 0.000 1.018 269 V CB -0.683 31.267 31.823 0.212 0.000 0.641 269 V HN 0.300 nan 8.190 nan 0.000 0.445 270 D N -0.528 119.840 120.400 -0.054 0.000 2.183 270 D HA -0.105 4.535 4.640 0.000 0.000 0.203 270 D C 2.129 178.347 176.300 -0.136 0.000 0.969 270 D CA 1.161 55.103 54.000 -0.096 0.000 0.842 270 D CB -0.055 40.698 40.800 -0.078 0.000 0.957 270 D HN 0.605 nan 8.370 nan 0.000 0.484 271 E N -0.602 119.496 120.200 -0.170 0.000 2.431 271 E HA 0.076 4.426 4.350 0.000 0.000 0.200 271 E C 1.509 177.941 176.600 -0.280 0.000 0.995 271 E CA 0.032 56.321 56.400 -0.184 0.000 0.915 271 E CB 1.204 30.813 29.700 -0.152 0.000 0.930 271 E HN 0.051 nan 8.360 nan 0.000 0.496 272 V N -0.136 119.505 119.914 -0.454 0.000 3.001 272 V HA -0.075 4.045 4.120 0.000 0.000 0.228 272 V C 1.658 177.552 176.094 -0.334 0.000 1.204 272 V CA 0.400 62.313 62.300 -0.645 0.000 1.247 272 V CB -0.551 30.463 31.823 -1.349 0.000 1.093 272 V HN 0.167 nan 8.190 nan 0.000 0.504 273 Y N 1.669 121.685 120.300 -0.474 0.000 2.070 273 Y HA -0.192 4.358 4.550 0.000 0.000 0.280 273 Y C 2.343 178.072 175.900 -0.286 0.000 1.148 273 Y CA 1.660 59.651 58.100 -0.181 0.000 1.125 273 Y CB -0.536 37.908 38.460 -0.027 0.000 0.975 273 Y HN 0.106 nan 8.280 nan 0.000 0.492 274 I N 0.917 121.246 120.570 -0.400 0.000 2.226 274 I HA -0.174 3.996 4.170 0.000 0.000 0.245 274 I C -0.429 175.505 176.117 -0.305 0.000 1.100 274 I CA 1.198 62.196 61.300 -0.503 0.000 1.374 274 I CB -2.739 35.030 38.000 -0.384 0.000 1.057 274 I HN 0.179 nan 8.210 nan 0.000 0.413 275 P HA -0.129 nan 4.420 nan 0.000 0.216 275 P C 1.179 178.438 177.300 -0.068 0.000 1.150 275 P CA 1.434 64.465 63.100 -0.114 0.000 0.837 275 P CB 0.053 31.705 31.700 -0.080 0.000 0.786 276 D N -1.025 119.365 120.400 -0.015 0.000 2.117 276 D HA -0.124 4.516 4.640 0.000 0.000 0.198 276 D C 1.832 178.135 176.300 0.004 0.000 0.982 276 D CA 0.818 54.882 54.000 0.106 0.000 0.828 276 D CB -0.928 40.081 40.800 0.349 0.000 0.967 276 D HN 0.015 nan 8.370 nan 0.000 0.464 277 L N 0.343 121.402 121.223 -0.273 0.000 2.042 277 L HA -0.160 4.180 4.340 0.000 0.000 0.210 277 L C 1.850 178.590 176.870 -0.217 0.000 1.076 277 L CA 1.487 56.075 54.840 -0.420 0.000 0.749 277 L CB -0.601 40.995 42.059 -0.772 0.000 0.893 277 L HN -0.029 nan 8.230 nan 0.000 0.432 278 L N -1.313 119.797 121.223 -0.189 0.000 2.056 278 L HA -0.111 4.229 4.340 0.000 0.000 0.207 278 L C 2.600 179.432 176.870 -0.063 0.000 1.078 278 L CA 1.301 56.065 54.840 -0.126 0.000 0.749 278 L CB -1.183 40.804 42.059 -0.120 0.000 0.901 278 L HN 0.102 nan 8.230 nan 0.000 0.433 279 V N -1.098 118.795 119.914 -0.034 0.000 2.295 279 V HA -0.259 3.861 4.120 0.000 0.000 0.246 279 V C 2.423 178.533 176.094 0.027 0.000 1.049 279 V CA 1.493 63.796 62.300 0.005 0.000 1.024 279 V CB -0.046 31.795 31.823 0.029 0.000 0.648 279 V HN 0.228 nan 8.190 nan 0.000 0.447 280 V N -0.066 119.864 119.914 0.027 0.000 2.453 280 V HA -0.177 3.943 4.120 0.000 0.000 0.247 280 V C 2.633 178.756 176.094 0.048 0.000 1.048 280 V CA 1.715 64.043 62.300 0.048 0.000 1.049 280 V CB -1.023 30.770 31.823 -0.050 0.000 0.672 280 V HN 0.566 nan 8.190 nan 0.000 0.457 281 A N 0.313 123.106 122.820 -0.044 0.000 1.908 281 A HA -0.161 4.159 4.320 0.000 0.000 0.218 281 A C 2.443 180.067 177.584 0.066 0.000 1.181 281 A CA 2.171 54.197 52.037 -0.018 0.000 0.627 281 A CB -0.834 18.124 19.000 -0.070 0.000 0.818 281 A HN 0.570 nan 8.150 nan 0.000 0.445 282 A N -0.281 122.558 122.820 0.032 0.000 1.940 282 A HA 0.140 4.460 4.320 0.000 0.000 0.219 282 A C 2.415 180.033 177.584 0.057 0.000 1.176 282 A CA 2.069 54.126 52.037 0.033 0.000 0.631 282 A CB -0.868 18.135 19.000 0.005 0.000 0.814 282 A HN 1.118 nan 8.150 nan 0.000 0.446 283 A N -2.521 120.340 122.820 0.068 0.000 2.066 283 A HA 0.124 4.445 4.320 0.000 0.000 0.218 283 A C 1.241 178.825 177.584 0.000 0.000 1.157 283 A CA 0.863 52.901 52.037 0.003 0.000 0.670 283 A CB -0.397 18.570 19.000 -0.055 0.000 0.804 283 A HN 0.573 nan 8.150 nan 0.000 0.453 284 Y N -0.664 119.775 120.300 0.232 0.000 2.734 284 Y HA 0.234 4.784 4.550 0.000 0.000 0.278 284 Y C 1.366 177.481 175.900 0.358 0.000 1.108 284 Y CA -0.557 57.778 58.100 0.392 0.000 1.211 284 Y CB 0.455 39.051 38.460 0.227 0.000 1.182 284 Y HN 0.135 nan 8.280 nan 0.000 0.547 285 K N 0.516 121.098 120.400 0.303 0.000 2.442 285 K HA -0.175 4.145 4.320 0.000 0.000 0.199 285 K C 1.008 177.714 176.600 0.177 0.000 1.044 285 K CA 1.490 57.892 56.287 0.192 0.000 0.941 285 K CB -0.006 32.547 32.500 0.088 0.000 0.759 285 K HN 0.592 nan 8.250 nan 0.000 0.472 286 D N -0.617 119.929 120.400 0.243 0.000 2.310 286 D HA -0.180 4.460 4.640 0.000 0.000 0.212 286 D C 1.111 177.308 176.300 -0.171 0.000 0.965 286 D CA 0.556 54.582 54.000 0.043 0.000 0.879 286 D CB -0.552 40.320 40.800 0.120 0.000 0.921 286 D HN 0.246 nan 8.370 nan 0.000 0.510 287 W N 2.003 123.384 121.300 0.136 0.000 2.961 287 W HA 0.031 4.691 4.660 0.000 0.000 0.240 287 W C 1.923 178.447 176.519 0.008 0.000 1.305 287 W CA 1.154 58.587 57.345 0.146 0.000 1.465 287 W CB -0.221 29.412 29.460 0.287 0.000 1.135 287 W HN 0.065 nan 8.180 nan 0.000 0.688 288 T N -3.168 111.411 114.554 0.042 0.000 3.118 288 T HA -0.113 4.237 4.350 0.000 0.000 0.260 288 T C 1.472 176.089 174.700 -0.138 0.000 1.139 288 T CA 0.726 62.819 62.100 -0.013 0.000 1.085 288 T CB 0.047 68.905 68.868 -0.017 0.000 0.934 288 T HN 0.066 nan 8.240 nan 0.000 0.518 289 Q N 0.046 119.586 119.800 -0.433 0.000 2.392 289 Q HA 0.218 4.558 4.340 0.000 0.000 0.203 289 Q C -0.672 174.997 176.000 -0.552 0.000 0.917 289 Q CA 0.403 55.855 55.803 -0.584 0.000 0.939 289 Q CB 0.298 28.493 28.738 -0.905 0.000 1.063 289 Q HN 0.673 nan 8.270 nan 0.000 0.516 290 Y N -0.907 119.355 120.300 -0.064 0.000 2.536 290 Y HA 0.546 5.096 4.550 0.000 0.000 0.347 290 Y C 1.118 177.084 175.900 0.110 0.000 1.000 290 Y CA -1.248 56.822 58.100 -0.049 0.000 1.051 290 Y CB 1.343 39.634 38.460 -0.282 0.000 1.259 290 Y HN 0.103 nan 8.280 nan 0.000 0.468 291 G N 0.340 109.323 108.800 0.305 0.000 2.198 291 G HA2 -0.104 3.856 3.960 0.000 0.000 0.257 291 G HA3 -0.104 3.856 3.960 0.000 0.000 0.257 291 G C 0.356 175.407 174.900 0.253 0.000 1.042 291 G CA 0.016 45.288 45.100 0.287 0.000 0.791 291 G HN 1.175 nan 8.290 nan 0.000 0.502 292 G N -0.899 108.041 108.800 0.234 0.000 2.562 292 G HA2 0.843 4.803 3.960 0.000 0.000 0.275 292 G HA3 0.843 4.803 3.960 0.000 0.000 0.275 292 G C 0.298 175.346 174.900 0.247 0.000 1.196 292 G CA 0.771 46.031 45.100 0.266 0.000 0.908 292 G HN 1.506 nan 8.290 nan 0.000 0.524 293 T N -2.721 111.998 114.554 0.276 0.000 2.841 293 T HA 0.490 4.840 4.350 0.000 0.000 0.296 293 T C -0.313 174.427 174.700 0.066 0.000 1.166 293 T CA -0.717 61.464 62.100 0.135 0.000 1.007 293 T CB 2.391 71.306 68.868 0.079 0.000 1.253 293 T HN 0.237 nan 8.240 nan 0.000 0.511 294 D N 0.243 120.590 120.400 -0.089 0.000 2.338 294 D HA 0.175 4.815 4.640 0.000 0.000 0.224 294 D C 0.006 176.200 176.300 -0.177 0.000 0.967 294 D CA 0.626 54.586 54.000 -0.067 0.000 0.896 294 D CB 0.246 41.030 40.800 -0.026 0.000 1.028 294 D HN 0.489 nan 8.370 nan 0.000 0.493 295 N N 0.075 118.497 118.700 -0.463 0.000 2.240 295 N HA 0.399 5.139 4.740 0.000 0.000 0.302 295 N C -1.147 173.827 175.510 -0.894 0.000 1.106 295 N CA -0.379 52.404 53.050 -0.445 0.000 0.778 295 N CB 2.026 40.414 38.487 -0.166 0.000 1.431 295 N HN -0.140 nan 8.380 nan 0.000 0.479 296 F N 0.660 120.489 119.950 -0.201 0.000 2.569 296 F HA 0.589 5.116 4.527 0.000 0.000 0.312 296 F C -0.085 175.505 175.800 -0.350 0.000 1.109 296 F CA -0.811 57.080 58.000 -0.181 0.000 0.919 296 F CB 2.085 41.073 39.000 -0.019 0.000 1.211 296 F HN 0.223 nan 8.300 nan 0.000 0.446 297 I N 1.478 121.895 120.570 -0.256 0.000 2.686 297 I HA 0.727 4.897 4.170 0.000 0.000 0.295 297 I C -1.185 174.640 176.117 -0.487 0.000 1.114 297 I CA -0.008 61.010 61.300 -0.470 0.000 1.038 297 I CB 2.359 39.907 38.000 -0.753 0.000 1.238 297 I HN 0.652 nan 8.210 nan 0.000 0.420 298 T N 5.157 119.430 114.554 -0.469 0.000 2.932 298 T HA 0.474 4.824 4.350 0.000 0.000 0.318 298 T C -0.213 174.297 174.700 -0.316 0.000 1.265 298 T CA -0.319 61.513 62.100 -0.448 0.000 1.036 298 T CB 0.977 69.698 68.868 -0.244 0.000 1.209 298 T HN 0.477 nan 8.240 nan 0.000 0.484 299 F N 1.763 121.477 119.950 -0.394 0.000 2.731 299 F HA 0.415 4.942 4.527 0.000 0.000 0.298 299 F C 1.694 177.352 175.800 -0.237 0.000 1.106 299 F CA -0.099 57.626 58.000 -0.458 0.000 1.329 299 F CB 0.690 39.457 39.000 -0.388 0.000 1.100 299 F HN 0.954 nan 8.300 nan 0.000 0.592 300 G N 1.852 110.685 108.800 0.055 0.000 2.758 300 G HA2 -0.047 3.913 3.960 0.000 0.000 0.686 300 G HA3 -0.047 3.913 3.960 0.000 0.000 0.686 300 G C -1.292 173.680 174.900 0.119 0.000 1.389 300 G CA -0.702 44.469 45.100 0.119 0.000 0.845 300 G HN 0.231 nan 8.290 nan 0.000 0.572 301 E N -1.142 119.163 120.200 0.174 0.000 2.407 301 E HA 0.679 5.029 4.350 0.000 0.000 0.279 301 E C -0.264 176.370 176.600 0.056 0.000 1.012 301 E CA -0.506 55.867 56.400 -0.045 0.000 0.800 301 E CB 0.671 30.210 29.700 -0.268 0.000 1.276 301 E HN 1.660 nan 8.360 nan 0.000 0.452 302 F N 0.353 120.422 119.950 0.198 0.000 2.494 302 F HA -0.140 4.387 4.527 0.000 0.000 0.419 302 F C -2.094 173.795 175.800 0.149 0.000 1.145 302 F CA 0.154 58.265 58.000 0.186 0.000 1.347 302 F CB -1.060 38.093 39.000 0.255 0.000 1.973 302 F HN 0.213 nan 8.300 nan 0.000 0.778 303 P HA 0.085 nan 4.420 nan 0.000 0.275 303 P C 0.332 177.685 177.300 0.088 0.000 1.228 303 P CA -0.226 62.943 63.100 0.115 0.000 0.786 303 P CB 1.325 33.053 31.700 0.045 0.000 0.927 304 K N 0.441 120.887 120.400 0.077 0.000 2.242 304 K HA 0.049 4.369 4.320 0.000 0.000 0.200 304 K C 0.254 176.864 176.600 0.016 0.000 1.050 304 K CA 0.927 57.230 56.287 0.026 0.000 0.981 304 K CB 0.163 32.698 32.500 0.059 0.000 0.795 304 K HN 0.509 nan 8.250 nan 0.000 0.477 305 D N 0.994 121.427 120.400 0.054 0.000 2.549 305 D HA 0.075 4.715 4.640 0.000 0.000 0.251 305 D C 0.478 176.833 176.300 0.092 0.000 1.153 305 D CA -0.068 53.988 54.000 0.093 0.000 0.861 305 D CB 1.308 42.176 40.800 0.114 0.000 1.207 305 D HN -0.166 nan 8.370 nan 0.000 0.543 306 E N 2.530 122.785 120.200 0.093 0.000 2.333 306 E HA -0.162 4.188 4.350 0.000 0.000 0.198 306 E C 0.376 176.886 176.600 -0.150 0.000 1.007 306 E CA 0.843 57.219 56.400 -0.040 0.000 0.845 306 E CB 0.171 29.803 29.700 -0.114 0.000 0.766 306 E HN 0.621 nan 8.360 nan 0.000 0.507 307 Y N -0.201 120.095 120.300 -0.007 0.000 2.507 307 Y HA 0.154 4.704 4.550 0.000 0.000 0.254 307 Y C 0.220 176.143 175.900 0.037 0.000 1.171 307 Y CA -0.353 57.751 58.100 0.007 0.000 1.238 307 Y CB 0.794 39.269 38.460 0.025 0.000 1.148 307 Y HN -0.190 nan 8.280 nan 0.000 0.525 308 D N -0.051 120.427 120.400 0.131 0.000 2.402 308 D HA 0.224 4.864 4.640 0.000 0.000 0.252 308 D C 0.587 176.921 176.300 0.056 0.000 1.294 308 D CA -0.133 53.925 54.000 0.095 0.000 0.948 308 D CB 0.832 41.693 40.800 0.102 0.000 1.202 308 D HN 0.097 nan 8.370 nan 0.000 0.561 309 L N 2.726 123.965 121.223 0.027 0.000 2.127 309 L HA -0.122 4.218 4.340 0.000 0.000 0.211 309 L C 1.444 178.334 176.870 0.034 0.000 1.089 309 L CA 0.973 55.817 54.840 0.006 0.000 0.757 309 L CB -0.274 41.754 42.059 -0.052 0.000 0.899 309 L HN 0.377 nan 8.230 nan 0.000 0.434 310 N N -0.783 117.942 118.700 0.041 0.000 2.521 310 N HA -0.101 4.639 4.740 0.000 0.000 0.188 310 N C 1.693 177.232 175.510 0.048 0.000 1.146 310 N CA 0.680 53.756 53.050 0.043 0.000 0.893 310 N CB 0.151 38.662 38.487 0.041 0.000 0.975 310 N HN 0.251 nan 8.380 nan 0.000 0.451 311 S N -0.064 115.671 115.700 0.058 0.000 2.603 311 S HA 0.120 4.590 4.470 0.000 0.000 0.220 311 S C 0.661 175.315 174.600 0.089 0.000 0.967 311 S CA -0.291 57.950 58.200 0.067 0.000 0.920 311 S CB 0.168 63.411 63.200 0.072 0.000 0.773 311 S HN 0.117 nan 8.310 nan 0.000 0.529 312 R N -0.039 120.517 120.500 0.094 0.000 2.531 312 R HA 0.343 4.683 4.340 0.000 0.000 0.273 312 R C 0.757 177.143 176.300 0.144 0.000 1.070 312 R CA -0.345 55.841 56.100 0.144 0.000 1.112 312 R CB 0.211 30.591 30.300 0.132 0.000 1.049 312 R HN 0.265 nan 8.270 nan 0.000 0.508 313 F N 1.690 121.631 119.950 -0.016 0.000 2.126 313 F HA -0.073 4.454 4.527 0.000 0.000 0.299 313 F C 0.022 175.701 175.800 -0.201 0.000 1.096 313 F CA 1.265 59.101 58.000 -0.273 0.000 1.255 313 F CB 0.163 38.763 39.000 -0.668 0.000 0.997 313 F HN 0.255 nan 8.300 nan 0.000 0.479 314 F N 1.522 121.538 119.950 0.111 0.000 2.420 314 F HA 0.429 4.956 4.527 0.000 0.000 0.342 314 F C 0.204 176.015 175.800 0.018 0.000 1.113 314 F CA -1.060 56.934 58.000 -0.010 0.000 1.059 314 F CB 0.957 39.961 39.000 0.007 0.000 1.128 314 F HN -0.355 nan 8.300 nan 0.000 0.475 315 K N 4.379 124.887 120.400 0.179 0.000 2.098 315 K HA 0.445 4.765 4.320 0.000 0.000 0.258 315 K C -2.432 174.205 176.600 0.063 0.000 0.973 315 K CA -1.775 54.569 56.287 0.095 0.000 0.898 315 K CB 1.090 33.626 32.500 0.061 0.000 1.057 315 K HN 0.282 nan 8.250 nan 0.000 0.447 316 P HA 0.221 nan 4.420 nan 0.000 0.274 316 P C -0.460 176.841 177.300 0.002 0.000 1.256 316 P CA -0.279 62.813 63.100 -0.014 0.000 0.795 316 P CB 0.967 32.656 31.700 -0.018 0.000 1.038 317 G N -1.612 107.162 108.800 -0.044 0.000 2.387 317 G HA2 0.458 4.418 3.960 0.000 0.000 0.294 317 G HA3 0.458 4.418 3.960 0.000 0.000 0.294 317 G C -2.169 172.652 174.900 -0.132 0.000 1.509 317 G CA -0.436 44.647 45.100 -0.028 0.000 0.806 317 G HN 0.385 nan 8.290 nan 0.000 0.546 318 V N -0.185 119.638 119.914 -0.152 0.000 2.686 318 V HA 0.757 4.877 4.120 0.000 0.000 0.306 318 V C -0.516 175.352 176.094 -0.376 0.000 1.065 318 V CA -0.697 61.393 62.300 -0.350 0.000 0.894 318 V CB 1.801 33.355 31.823 -0.447 0.000 1.004 318 V HN 0.790 nan 8.190 nan 0.000 0.424 319 V N 4.725 124.341 119.914 -0.497 0.000 2.709 319 V HA 0.604 4.724 4.120 0.000 0.000 0.308 319 V C -1.134 174.623 176.094 -0.562 0.000 1.062 319 V CA -0.566 61.444 62.300 -0.484 0.000 0.901 319 V CB 2.009 33.445 31.823 -0.645 0.000 1.003 319 V HN 0.686 nan 8.190 nan 0.000 0.425 320 F N 3.717 123.612 119.950 -0.092 0.000 2.480 320 F HA 0.649 5.176 4.527 0.000 0.000 0.329 320 F C 0.689 176.450 175.800 -0.066 0.000 1.091 320 F CA -1.097 56.875 58.000 -0.046 0.000 0.972 320 F CB 1.636 40.636 39.000 -0.002 0.000 1.150 320 F HN 0.360 nan 8.300 nan 0.000 0.467 321 K N 2.245 122.726 120.400 0.135 0.000 3.035 321 K HA -0.279 4.041 4.320 0.000 0.000 0.262 321 K C 0.331 176.932 176.600 0.002 0.000 1.024 321 K CA 0.827 57.148 56.287 0.058 0.000 0.748 321 K CB -1.440 31.097 32.500 0.060 0.000 1.247 321 K HN 0.824 nan 8.250 nan 0.000 0.482 322 R N -1.628 118.870 120.500 -0.003 0.000 3.875 322 R HA -0.208 4.132 4.340 0.000 0.000 0.321 322 R C -0.292 175.996 176.300 -0.020 0.000 1.196 322 R CA 1.179 57.277 56.100 -0.003 0.000 0.868 322 R CB -1.341 28.835 30.300 -0.208 0.000 1.333 322 R HN 0.392 nan 8.270 nan 0.000 0.522 323 D N 0.187 120.508 120.400 -0.130 0.000 2.517 323 D HA 0.096 4.736 4.640 0.000 0.000 0.220 323 D C 0.377 176.604 176.300 -0.123 0.000 1.158 323 D CA -0.209 53.767 54.000 -0.040 0.000 0.992 323 D CB -0.198 40.607 40.800 0.009 0.000 1.058 323 D HN 0.130 nan 8.370 nan 0.000 0.516 324 F N 1.339 121.339 119.950 0.084 0.000 2.811 324 F HA 0.088 4.615 4.527 0.000 0.000 0.301 324 F C 1.902 177.742 175.800 0.066 0.000 1.151 324 F CA 0.300 58.342 58.000 0.070 0.000 1.412 324 F CB 0.291 39.329 39.000 0.063 0.000 1.113 324 F HN 0.129 nan 8.300 nan 0.000 0.579 325 K N -0.347 120.166 120.400 0.189 0.000 2.418 325 K HA 0.038 4.358 4.320 0.000 0.000 0.195 325 K C -0.053 176.603 176.600 0.094 0.000 1.035 325 K CA 0.493 56.860 56.287 0.133 0.000 1.003 325 K CB -0.047 32.518 32.500 0.109 0.000 0.793 325 K HN -0.016 nan 8.250 nan 0.000 0.494 326 N N 1.031 119.774 118.700 0.073 0.000 2.813 326 N HA 0.190 4.930 4.740 0.000 0.000 0.282 326 N C -0.937 174.603 175.510 0.051 0.000 1.748 326 N CA -0.236 52.853 53.050 0.065 0.000 0.860 326 N CB 0.663 39.192 38.487 0.069 0.000 1.204 326 N HN 0.035 nan 8.380 nan 0.000 0.490 327 I N 1.172 121.773 120.570 0.051 0.000 2.618 327 I HA -0.024 4.146 4.170 0.000 0.000 0.284 327 I C 0.719 176.871 176.117 0.059 0.000 1.146 327 I CA 0.286 61.605 61.300 0.031 0.000 1.425 327 I CB 0.448 38.482 38.000 0.057 0.000 1.383 327 I HN -0.169 nan 8.210 nan 0.000 0.562 328 K N 7.602 128.039 120.400 0.062 0.000 2.118 328 K HA 0.501 4.822 4.320 0.000 0.000 0.254 328 K C -2.398 174.269 176.600 0.112 0.000 0.961 328 K CA -1.894 54.468 56.287 0.124 0.000 0.876 328 K CB 0.899 33.540 32.500 0.235 0.000 1.077 328 K HN 0.233 nan 8.250 nan 0.000 0.440 329 P HA 0.051 nan 4.420 nan 0.000 0.271 329 P C -0.462 176.958 177.300 0.201 0.000 1.218 329 P CA -0.328 62.852 63.100 0.133 0.000 0.780 329 P CB 0.266 32.029 31.700 0.104 0.000 0.901 330 F N 2.783 122.748 119.950 0.026 0.000 2.438 330 F HA 0.238 4.765 4.527 0.000 0.000 0.360 330 F C -0.067 175.806 175.800 0.121 0.000 1.118 330 F CA -0.744 57.275 58.000 0.032 0.000 1.164 330 F CB -0.107 38.844 39.000 -0.082 0.000 1.131 330 F HN 0.103 nan 8.300 nan 0.000 0.527 331 D N 6.132 126.430 120.400 -0.169 0.000 2.412 331 D HA 0.125 4.765 4.640 0.000 0.000 0.224 331 D C 0.813 176.854 176.300 -0.432 0.000 1.093 331 D CA -0.475 53.361 54.000 -0.273 0.000 0.850 331 D CB 1.147 41.947 40.800 0.002 0.000 1.046 331 D HN 0.748 nan 8.370 nan 0.000 0.507 332 K N 3.070 123.095 120.400 -0.625 0.000 2.362 332 K HA -0.089 4.231 4.320 0.000 0.000 0.200 332 K C 1.050 177.815 176.600 0.275 0.000 1.046 332 K CA 0.756 56.942 56.287 -0.169 0.000 0.952 332 K CB 0.002 32.567 32.500 0.109 0.000 0.753 332 K HN 0.289 nan 8.250 nan 0.000 0.466 333 M N 0.904 120.560 119.600 0.093 0.000 2.595 333 M HA 0.049 4.529 4.480 0.000 0.000 0.248 333 M C 0.995 177.323 176.300 0.047 0.000 1.119 333 M CA 0.948 56.251 55.300 0.005 0.000 1.079 333 M CB -0.038 32.514 32.600 -0.079 0.000 1.472 333 M HN 0.179 nan 8.290 nan 0.000 0.501 334 Q N 0.147 119.964 119.800 0.027 0.000 2.280 334 Q HA 0.329 4.669 4.340 0.000 0.000 0.201 334 Q C 0.174 176.156 176.000 -0.030 0.000 0.890 334 Q CA 0.117 55.831 55.803 -0.148 0.000 0.947 334 Q CB 0.553 28.948 28.738 -0.572 0.000 1.081 334 Q HN 0.468 nan 8.270 nan 0.000 0.502 335 I N 1.788 122.509 120.570 0.251 0.000 2.342 335 I HA 0.117 4.287 4.170 0.000 0.000 0.291 335 I C 0.167 176.328 176.117 0.073 0.000 1.010 335 I CA 0.129 61.620 61.300 0.318 0.000 1.308 335 I CB 0.768 39.017 38.000 0.415 0.000 1.400 335 I HN -0.155 nan 8.210 nan 0.000 0.488 336 E N 6.065 126.287 120.200 0.037 0.000 2.292 336 E HA 0.386 4.736 4.350 0.000 0.000 0.272 336 E C -1.290 175.235 176.600 -0.124 0.000 0.881 336 E CA -0.831 55.515 56.400 -0.089 0.000 0.754 336 E CB 2.410 32.062 29.700 -0.081 0.000 1.201 336 E HN 0.500 nan 8.360 nan 0.000 0.425 337 E N 2.268 122.333 120.200 -0.224 0.000 2.133 337 E HA 0.247 4.597 4.350 0.000 0.000 0.274 337 E C -0.627 175.848 176.600 -0.208 0.000 0.930 337 E CA -0.449 55.831 56.400 -0.200 0.000 0.770 337 E CB 1.222 30.776 29.700 -0.244 0.000 1.104 337 E HN 0.347 nan 8.360 nan 0.000 0.403 338 H N 1.190 120.179 119.070 -0.136 0.000 2.505 338 H HA 0.140 4.696 4.556 0.000 0.000 0.351 338 H C 0.863 176.133 175.328 -0.098 0.000 1.151 338 H CA -0.213 55.776 56.048 -0.098 0.000 1.339 338 H CB 1.920 31.644 29.762 -0.063 0.000 1.483 338 H HN 0.401 nan 8.280 nan 0.000 0.558 339 V N 0.717 120.642 119.914 0.017 0.000 3.398 339 V HA 0.117 4.237 4.120 0.000 0.000 0.298 339 V C 1.956 178.032 176.094 -0.030 0.000 1.496 339 V CA -0.150 62.163 62.300 0.021 0.000 1.044 339 V CB 0.372 32.222 31.823 0.045 0.000 0.880 339 V HN 0.446 nan 8.190 nan 0.000 0.443 340 R N 1.260 121.714 120.500 -0.076 0.000 2.139 340 R HA -0.123 4.218 4.340 0.000 0.000 0.243 340 R C 1.700 177.747 176.300 -0.423 0.000 1.145 340 R CA 2.206 58.157 56.100 -0.249 0.000 0.976 340 R CB -0.711 29.388 30.300 -0.336 0.000 0.866 340 R HN 0.719 nan 8.270 nan 0.000 0.449 341 H N -1.144 117.852 119.070 -0.124 0.000 2.528 341 H HA 0.412 4.968 4.556 0.000 0.000 0.282 341 H C -0.321 174.680 175.328 -0.545 0.000 1.097 341 H CA -0.060 55.831 56.048 -0.262 0.000 1.121 341 H CB 0.547 30.190 29.762 -0.199 0.000 1.590 341 H HN 0.044 nan 8.280 nan 0.000 0.553 342 S N -0.236 115.271 115.700 -0.322 0.000 2.607 342 S HA 0.175 4.645 4.470 0.000 0.000 0.303 342 S C -0.136 174.222 174.600 -0.404 0.000 1.086 342 S CA -0.777 57.181 58.200 -0.402 0.000 0.995 342 S CB 1.598 64.806 63.200 0.015 0.000 1.084 342 S HN 0.305 nan 8.310 nan 0.000 0.507 343 W N 2.835 123.788 121.300 -0.578 0.000 1.395 343 W HA 0.356 5.016 4.660 0.000 0.000 0.451 343 W C -0.976 175.011 176.519 -0.886 0.000 0.619 343 W CA -0.666 56.198 57.345 -0.803 0.000 2.212 343 W CB -1.396 27.250 29.460 -1.356 0.000 1.537 343 W HN 0.556 nan 8.180 nan 0.000 0.275 344 Y N -0.717 119.590 120.300 0.013 0.000 2.605 344 Y HA 0.247 4.797 4.550 0.000 0.000 0.343 344 Y C 0.681 176.581 175.900 0.001 0.000 1.036 344 Y CA -1.507 56.608 58.100 0.026 0.000 1.065 344 Y CB 1.150 39.621 38.460 0.019 0.000 1.288 344 Y HN -0.062 nan 8.280 nan 0.000 0.481 345 E N 1.247 121.552 120.200 0.174 0.000 2.415 345 E HA 0.352 4.702 4.350 0.000 0.000 0.263 345 E C 0.473 177.107 176.600 0.058 0.000 0.995 345 E CA 0.873 57.324 56.400 0.085 0.000 0.915 345 E CB 0.360 30.103 29.700 0.072 0.000 0.951 345 E HN 0.868 nan 8.360 nan 0.000 0.449 346 G N 2.265 111.078 108.800 0.022 0.000 2.632 346 G HA2 -0.114 3.846 3.960 0.000 0.000 0.224 346 G HA3 -0.114 3.846 3.960 0.000 0.000 0.224 346 G C 0.141 175.031 174.900 -0.018 0.000 1.341 346 G CA -0.205 44.895 45.100 -0.001 0.000 0.880 346 G HN 0.794 nan 8.290 nan 0.000 0.566 347 A N -0.798 122.003 122.820 -0.032 0.000 2.674 347 A HA 0.630 4.950 4.320 0.000 0.000 0.274 347 A C 0.360 177.910 177.584 -0.055 0.000 1.065 347 A CA 1.261 53.269 52.037 -0.048 0.000 0.978 347 A CB 0.273 19.241 19.000 -0.053 0.000 1.242 347 A HN 0.874 nan 8.150 nan 0.000 0.583 348 E N 1.319 121.479 120.200 -0.066 0.000 2.194 348 E HA 0.566 4.916 4.350 0.000 0.000 0.284 348 E C 0.258 176.754 176.600 -0.173 0.000 1.035 348 E CA -0.288 56.052 56.400 -0.100 0.000 0.836 348 E CB 0.960 30.616 29.700 -0.073 0.000 1.070 348 E HN 0.441 nan 8.360 nan 0.000 0.401 349 A N 5.181 127.821 122.820 -0.299 0.000 2.407 349 A HA 0.397 4.717 4.320 0.000 0.000 0.248 349 A C -0.302 177.119 177.584 -0.272 0.000 1.082 349 A CA -0.306 51.450 52.037 -0.468 0.000 0.785 349 A CB 0.536 18.936 19.000 -1.001 0.000 1.020 349 A HN 0.593 nan 8.150 nan 0.000 0.489 350 R N 0.894 121.247 120.500 -0.245 0.000 2.621 350 R HA 0.258 4.598 4.340 0.000 0.000 0.284 350 R C -0.661 175.531 176.300 -0.181 0.000 0.998 350 R CA -0.659 55.343 56.100 -0.163 0.000 0.895 350 R CB 1.226 31.440 30.300 -0.143 0.000 1.195 350 R HN 0.970 nan 8.270 nan 0.000 0.450 351 H N 4.364 123.315 119.070 -0.198 0.000 2.848 351 H HA 0.058 4.614 4.556 0.000 0.000 0.341 351 H C -1.450 173.659 175.328 -0.364 0.000 1.060 351 H CA -0.973 54.911 56.048 -0.273 0.000 1.444 351 H CB 1.376 31.027 29.762 -0.185 0.000 1.446 351 H HN 0.151 nan 8.280 nan 0.000 0.583 352 P HA -0.156 nan 4.420 nan 0.000 0.219 352 P C 1.187 178.217 177.300 -0.450 0.000 1.146 352 P CA 0.993 63.522 63.100 -0.952 0.000 0.808 352 P CB -0.010 30.553 31.700 -1.895 0.000 0.779 353 W N 0.424 121.561 121.300 -0.273 0.000 2.699 353 W HA 0.048 4.708 4.660 0.000 0.000 0.249 353 W C 0.960 177.480 176.519 0.002 0.000 1.280 353 W CA 0.955 58.314 57.345 0.024 0.000 1.345 353 W CB -0.508 29.068 29.460 0.194 0.000 1.128 353 W HN 0.084 nan 8.180 nan 0.000 0.642 354 K N -0.979 119.521 120.400 0.167 0.000 2.646 354 K HA 0.276 4.596 4.320 0.000 0.000 0.206 354 K C 0.827 177.422 176.600 -0.008 0.000 1.069 354 K CA -0.197 56.133 56.287 0.072 0.000 1.067 354 K CB 0.774 33.313 32.500 0.066 0.000 0.807 354 K HN -0.164 nan 8.250 nan 0.000 0.482 355 G N 0.972 109.745 108.800 -0.045 0.000 2.606 355 G HA2 0.170 4.130 3.960 0.000 0.000 0.252 355 G HA3 0.170 4.130 3.960 0.000 0.000 0.252 355 G C -0.568 174.303 174.900 -0.049 0.000 1.206 355 G CA -0.119 44.925 45.100 -0.094 0.000 0.861 355 G HN 0.158 nan 8.290 nan 0.000 0.561 356 Q N -0.824 118.930 119.800 -0.076 0.000 2.315 356 Q HA 0.464 4.804 4.340 0.000 0.000 0.273 356 Q C -1.343 174.610 176.000 -0.077 0.000 1.053 356 Q CA -0.568 55.208 55.803 -0.046 0.000 0.817 356 Q CB 2.644 31.360 28.738 -0.037 0.000 1.326 356 Q HN 0.438 nan 8.270 nan 0.000 0.423 357 T N 2.728 117.283 114.554 0.001 0.000 3.141 357 T HA 0.259 4.609 4.350 0.000 0.000 0.377 357 T C -0.828 173.988 174.700 0.194 0.000 1.258 357 T CA -0.467 61.659 62.100 0.044 0.000 1.263 357 T CB 0.343 69.289 68.868 0.129 0.000 1.066 357 T HN 0.412 nan 8.240 nan 0.000 0.546 358 Q N 3.119 123.070 119.800 0.251 0.000 2.700 358 Q HA 0.273 4.613 4.340 0.000 0.000 0.249 358 Q C -2.669 173.520 176.000 0.314 0.000 1.033 358 Q CA -2.160 53.784 55.803 0.236 0.000 0.804 358 Q CB 1.478 30.303 28.738 0.145 0.000 1.164 358 Q HN 0.308 nan 8.270 nan 0.000 0.500 359 P HA 0.001 nan 4.420 nan 0.000 0.268 359 P C -0.741 176.585 177.300 0.043 0.000 1.205 359 P CA 0.029 63.134 63.100 0.008 0.000 0.771 359 P CB 0.684 32.227 31.700 -0.261 0.000 0.858 360 K N 3.035 123.433 120.400 -0.003 0.000 2.731 360 K HA 0.216 4.536 4.320 0.000 0.000 0.257 360 K C -1.722 174.842 176.600 -0.061 0.000 1.032 360 K CA -0.651 55.639 56.287 0.006 0.000 0.983 360 K CB 0.668 33.177 32.500 0.015 0.000 1.248 360 K HN 0.254 nan 8.250 nan 0.000 0.484 361 Y N 2.571 122.721 120.300 -0.250 0.000 2.304 361 Y HA 0.174 4.724 4.550 0.000 0.000 0.328 361 Y C 0.872 176.511 175.900 -0.434 0.000 1.123 361 Y CA 0.575 58.311 58.100 -0.606 0.000 1.218 361 Y CB 1.510 39.659 38.460 -0.518 0.000 1.207 361 Y HN 0.645 nan 8.280 nan 0.000 0.495 362 T N 0.436 114.358 114.554 -1.053 0.000 3.111 362 T HA 0.254 4.604 4.350 0.000 0.000 0.284 362 T C -0.247 174.043 174.700 -0.683 0.000 0.983 362 T CA 0.113 61.880 62.100 -0.555 0.000 0.900 362 T CB -0.238 68.553 68.868 -0.128 0.000 1.132 362 T HN 0.711 nan 8.240 nan 0.000 0.531 363 D N 0.427 119.875 120.400 -1.586 0.000 9.601 363 D HA -0.172 4.468 4.640 0.000 0.000 0.351 363 D C -0.484 175.706 176.300 -0.184 0.000 2.917 363 D CA 0.226 53.632 54.000 -0.990 0.000 2.218 363 D CB -0.496 40.069 40.800 -0.391 0.000 1.166 363 D HN 0.424 nan 8.370 nan 0.000 1.105 364 L N 2.899 124.137 121.223 0.025 0.000 2.500 364 L HA 0.042 4.382 4.340 0.000 0.000 0.272 364 L C 1.232 178.102 176.870 0.001 0.000 1.149 364 L CA 0.096 54.987 54.840 0.085 0.000 0.897 364 L CB -0.036 42.065 42.059 0.070 0.000 1.178 364 L HN 0.479 nan 8.230 nan 0.000 0.473 365 H N 0.263 119.380 119.070 0.077 0.000 3.211 365 H HA -0.142 4.414 4.556 0.000 0.000 0.240 365 H C 0.969 176.307 175.328 0.016 0.000 1.148 365 H CA 0.657 56.705 56.048 0.000 0.000 1.160 365 H CB -1.424 28.265 29.762 -0.122 0.000 1.232 365 H HN 0.818 nan 8.280 nan 0.000 0.321 366 G N 1.203 110.053 108.800 0.084 0.000 2.299 366 G HA2 0.224 4.184 3.960 0.000 0.000 0.256 366 G HA3 0.224 4.184 3.960 0.000 0.000 0.256 366 G C 0.385 175.310 174.900 0.042 0.000 1.259 366 G CA 0.812 45.931 45.100 0.031 0.000 0.943 366 G HN 0.429 nan 8.290 nan 0.000 0.479 367 D N 1.607 122.028 120.400 0.034 0.000 2.837 367 D HA -0.217 4.423 4.640 0.000 0.000 0.230 367 D C 0.779 177.115 176.300 0.060 0.000 1.152 367 D CA 1.560 55.577 54.000 0.029 0.000 0.736 367 D CB -0.956 39.845 40.800 0.002 0.000 1.084 367 D HN 0.698 nan 8.370 nan 0.000 0.429 368 D N -1.413 119.059 120.400 0.120 0.000 2.945 368 D HA -0.243 4.397 4.640 0.000 0.000 0.225 368 D C -0.504 175.961 176.300 0.275 0.000 1.158 368 D CA 1.106 55.250 54.000 0.241 0.000 0.805 368 D CB -0.683 40.289 40.800 0.287 0.000 1.098 368 D HN 0.675 nan 8.370 nan 0.000 0.426 369 R N -0.093 120.445 120.500 0.064 0.000 2.514 369 R HA 0.534 4.874 4.340 0.000 0.000 0.301 369 R C 0.455 176.456 176.300 -0.497 0.000 0.962 369 R CA -0.649 55.298 56.100 -0.255 0.000 0.882 369 R CB 1.009 31.108 30.300 -0.335 0.000 1.143 369 R HN 0.269 nan 8.270 nan 0.000 0.452 370 Y N -2.001 117.708 120.300 -0.984 0.000 2.888 370 Y HA 0.495 5.045 4.550 0.000 0.000 0.260 370 Y C -0.483 174.595 175.900 -1.369 0.000 1.113 370 Y CA -0.698 56.744 58.100 -1.097 0.000 1.237 370 Y CB 0.677 38.676 38.460 -0.767 0.000 1.307 370 Y HN 0.376 nan 8.280 nan 0.000 0.580 371 S N -0.623 113.920 115.700 -1.929 0.000 2.550 371 S HA 0.286 4.756 4.470 0.000 0.000 0.270 371 S C -1.111 173.044 174.600 -0.741 0.000 1.145 371 S CA -0.664 56.890 58.200 -1.076 0.000 0.852 371 S CB 0.453 63.297 63.200 -0.593 0.000 1.119 371 S HN 0.412 nan 8.310 nan 0.000 0.465 372 W N 2.448 123.765 121.300 0.029 0.000 3.047 372 W HA 0.300 4.960 4.660 0.000 0.000 0.250 372 W C 0.893 177.554 176.519 0.238 0.000 1.314 372 W CA -0.334 57.129 57.345 0.196 0.000 1.540 372 W CB 0.222 29.890 29.460 0.347 0.000 1.127 372 W HN 0.277 nan 8.180 nan 0.000 0.679 373 M N 1.501 121.284 119.600 0.304 0.000 2.217 373 M HA 0.120 4.600 4.480 0.000 0.000 0.354 373 M C 0.519 176.902 176.300 0.137 0.000 1.225 373 M CA 0.394 55.806 55.300 0.187 0.000 1.137 373 M CB 0.814 33.464 32.600 0.083 0.000 1.576 373 M HN -0.196 nan 8.290 nan 0.000 0.461 374 K N 1.429 121.878 120.400 0.083 0.000 2.120 374 K HA 0.521 4.841 4.320 0.000 0.000 0.245 374 K C -0.258 176.304 176.600 -0.063 0.000 1.024 374 K CA -0.484 55.791 56.287 -0.021 0.000 0.906 374 K CB 0.638 33.059 32.500 -0.131 0.000 1.051 374 K HN 0.741 nan 8.250 nan 0.000 0.491 375 A N 2.652 125.436 122.820 -0.060 0.000 2.508 375 A HA 0.371 4.691 4.320 0.000 0.000 0.336 375 A C -2.517 175.005 177.584 -0.104 0.000 1.360 375 A CA -1.761 50.233 52.037 -0.072 0.000 0.841 375 A CB 0.252 19.231 19.000 -0.035 0.000 1.136 375 A HN 0.311 nan 8.150 nan 0.000 0.489 376 P HA 0.364 nan 4.420 nan 0.000 0.276 376 P C -0.523 176.587 177.300 -0.316 0.000 1.230 376 P CA -0.068 62.676 63.100 -0.593 0.000 0.776 376 P CB 0.728 31.477 31.700 -1.586 0.000 0.888 377 R N 2.307 122.795 120.500 -0.021 0.000 2.686 377 R HA 0.405 4.745 4.340 0.000 0.000 0.283 377 R C -1.355 175.254 176.300 0.515 0.000 0.978 377 R CA -0.823 55.452 56.100 0.293 0.000 0.897 377 R CB 1.751 32.166 30.300 0.192 0.000 1.192 377 R HN 0.512 nan 8.270 nan 0.000 0.457 378 Y N 2.772 123.391 120.300 0.533 0.000 2.334 378 Y HA 0.210 4.760 4.550 0.000 0.000 0.336 378 Y C 0.687 176.822 175.900 0.392 0.000 0.960 378 Y CA -0.244 58.154 58.100 0.496 0.000 1.164 378 Y CB 0.902 39.640 38.460 0.463 0.000 1.155 378 Y HN 0.748 nan 8.280 nan 0.000 0.478 379 M N 5.491 125.024 119.600 -0.112 0.000 2.333 379 M HA -0.308 4.172 4.480 0.000 0.000 0.199 379 M C 1.108 177.460 176.300 0.087 0.000 0.376 379 M CA 1.416 56.697 55.300 -0.031 0.000 0.440 379 M CB -1.743 30.851 32.600 -0.011 0.000 1.506 379 M HN 1.172 nan 8.290 nan 0.000 0.889 380 G N -1.029 107.854 108.800 0.138 0.000 2.168 380 G HA2 -0.236 3.724 3.960 0.000 0.000 0.263 380 G HA3 -0.236 3.724 3.960 0.000 0.000 0.263 380 G C -0.111 174.874 174.900 0.143 0.000 0.977 380 G CA 0.695 45.875 45.100 0.134 0.000 0.659 380 G HN 0.572 nan 8.290 nan 0.000 0.533 381 E N 0.883 121.235 120.200 0.254 0.000 2.214 381 E HA 0.458 4.808 4.350 0.000 0.000 0.274 381 E C -2.474 174.291 176.600 0.275 0.000 0.977 381 E CA -2.071 54.485 56.400 0.259 0.000 0.827 381 E CB 2.011 31.954 29.700 0.405 0.000 1.130 381 E HN 0.188 nan 8.360 nan 0.000 0.394 382 P HA 0.220 nan 4.420 nan 0.000 0.281 382 P C -0.598 176.785 177.300 0.138 0.000 1.252 382 P CA -0.225 62.974 63.100 0.164 0.000 0.778 382 P CB 0.616 32.356 31.700 0.067 0.000 0.895 383 M N 1.471 121.184 119.600 0.189 0.000 2.259 383 M HA 0.364 4.844 4.480 0.000 0.000 0.304 383 M C 0.182 176.449 176.300 -0.055 0.000 1.019 383 M CA -0.874 54.415 55.300 -0.018 0.000 0.922 383 M CB 1.807 34.324 32.600 -0.139 0.000 1.600 383 M HN 0.400 nan 8.290 nan 0.000 0.433 384 E N 1.362 121.441 120.200 -0.201 0.000 2.354 384 E HA 0.381 4.731 4.350 0.000 0.000 0.269 384 E C -0.929 175.624 176.600 -0.078 0.000 1.036 384 E CA 0.161 56.512 56.400 -0.082 0.000 0.876 384 E CB 1.114 30.777 29.700 -0.061 0.000 1.009 384 E HN 0.685 nan 8.360 nan 0.000 0.416 385 T N 1.996 116.535 114.554 -0.025 0.000 2.887 385 T HA 0.751 5.102 4.350 0.000 0.000 0.292 385 T C -0.411 174.289 174.700 0.000 0.000 1.087 385 T CA 0.420 62.448 62.100 -0.120 0.000 1.009 385 T CB 1.379 70.028 68.868 -0.366 0.000 1.203 385 T HN 0.911 nan 8.240 nan 0.000 0.518 386 G N 2.200 110.976 108.800 -0.041 0.000 2.362 386 G HA2 -0.013 3.947 3.960 0.000 0.000 0.517 386 G HA3 -0.013 3.947 3.960 0.000 0.000 0.517 386 G C -2.488 172.413 174.900 0.002 0.000 1.256 386 G CA -0.147 44.960 45.100 0.013 0.000 1.027 386 G HN 0.574 nan 8.290 nan 0.000 0.491 387 P HA -0.012 nan 4.420 nan 0.000 0.216 387 P C 2.198 179.444 177.300 -0.090 0.000 1.150 387 P CA 1.354 64.436 63.100 -0.030 0.000 0.837 387 P CB 0.101 31.764 31.700 -0.063 0.000 0.786 388 L N -0.610 120.581 121.223 -0.053 0.000 2.109 388 L HA 0.009 4.349 4.340 0.000 0.000 0.207 388 L C 2.202 179.001 176.870 -0.119 0.000 1.086 388 L CA 1.739 56.520 54.840 -0.098 0.000 0.760 388 L CB -1.489 40.563 42.059 -0.012 0.000 0.910 388 L HN -0.133 nan 8.230 nan 0.000 0.437 389 A N -0.963 121.882 122.820 0.041 0.000 1.902 389 A HA -0.279 4.041 4.320 0.000 0.000 0.217 389 A C 2.307 179.834 177.584 -0.096 0.000 1.181 389 A CA 1.779 53.851 52.037 0.059 0.000 0.623 389 A CB -0.684 18.403 19.000 0.145 0.000 0.818 389 A HN 0.614 nan 8.150 nan 0.000 0.443 390 Q N -0.382 119.324 119.800 -0.158 0.000 2.050 390 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 390 Q C 1.939 177.744 176.000 -0.324 0.000 0.980 390 Q CA 2.114 57.755 55.803 -0.271 0.000 0.840 390 Q CB -0.228 28.296 28.738 -0.357 0.000 0.898 390 Q HN 0.374 nan 8.270 nan 0.000 0.424 391 V N 0.738 120.471 119.914 -0.302 0.000 2.307 391 V HA -0.259 3.861 4.120 0.000 0.000 0.245 391 V C 2.305 178.247 176.094 -0.254 0.000 1.045 391 V CA 1.594 63.723 62.300 -0.285 0.000 1.024 391 V CB -0.495 31.175 31.823 -0.255 0.000 0.651 391 V HN 0.409 nan 8.190 nan 0.000 0.449 392 L N -0.735 120.281 121.223 -0.345 0.000 2.046 392 L HA -0.163 4.177 4.340 0.000 0.000 0.208 392 L C 2.350 179.058 176.870 -0.271 0.000 1.077 392 L CA 1.646 56.174 54.840 -0.520 0.000 0.747 392 L CB -0.457 41.070 42.059 -0.887 0.000 0.896 392 L HN 0.273 nan 8.230 nan 0.000 0.432 393 I N -0.257 120.280 120.570 -0.054 0.000 2.252 393 I HA -0.233 3.937 4.170 0.000 0.000 0.245 393 I C 2.790 178.938 176.117 0.053 0.000 1.102 393 I CA 1.007 62.372 61.300 0.109 0.000 1.385 393 I CB -0.397 37.651 38.000 0.081 0.000 1.064 393 I HN 0.180 nan 8.210 nan 0.000 0.414 394 A N 0.189 122.997 122.820 -0.020 0.000 1.902 394 A HA -0.284 4.036 4.320 0.000 0.000 0.217 394 A C 2.278 179.890 177.584 0.046 0.000 1.181 394 A CA 1.415 53.462 52.037 0.017 0.000 0.623 394 A CB -1.082 17.874 19.000 -0.073 0.000 0.818 394 A HN 0.485 nan 8.150 nan 0.000 0.443 395 Y N 1.168 121.399 120.300 -0.114 0.000 2.114 395 Y HA -0.259 4.291 4.550 0.000 0.000 0.282 395 Y C 2.714 178.575 175.900 -0.065 0.000 1.165 395 Y CA 2.207 60.240 58.100 -0.113 0.000 1.148 395 Y CB -0.168 38.167 38.460 -0.209 0.000 0.972 395 Y HN 0.313 nan 8.280 nan 0.000 0.504 396 S N -0.358 115.447 115.700 0.175 0.000 2.515 396 S HA -0.147 4.323 4.470 0.000 0.000 0.231 396 S C 1.445 176.107 174.600 0.104 0.000 0.987 396 S CA 1.014 59.317 58.200 0.173 0.000 0.936 396 S CB -0.196 63.167 63.200 0.272 0.000 0.766 396 S HN 0.569 nan 8.310 nan 0.000 0.528 397 Q N -0.166 119.675 119.800 0.068 0.000 2.360 397 Q HA 0.255 4.595 4.340 0.000 0.000 0.202 397 Q C 1.174 177.169 176.000 -0.008 0.000 0.915 397 Q CA 0.263 56.089 55.803 0.039 0.000 0.943 397 Q CB 0.478 29.245 28.738 0.049 0.000 1.064 397 Q HN 0.555 nan 8.270 nan 0.000 0.511 398 G N 1.242 110.013 108.800 -0.049 0.000 2.132 398 G HA2 -0.322 3.638 3.960 0.000 0.000 0.234 398 G HA3 -0.322 3.638 3.960 0.000 0.000 0.234 398 G C -0.300 174.537 174.900 -0.104 0.000 0.989 398 G CA 0.076 45.112 45.100 -0.106 0.000 0.676 398 G HN 0.604 nan 8.290 nan 0.000 0.522 399 H N 1.375 120.339 119.070 -0.178 0.000 3.091 399 H HA 0.299 4.855 4.556 0.000 0.000 0.289 399 H C -0.399 174.812 175.328 -0.194 0.000 0.995 399 H CA -0.427 55.505 56.048 -0.193 0.000 1.461 399 H CB 1.104 30.755 29.762 -0.185 0.000 1.510 399 H HN 0.148 nan 8.280 nan 0.000 0.546 400 P HA -0.149 nan 4.420 nan 0.000 0.217 400 P C 1.051 178.388 177.300 0.063 0.000 1.151 400 P CA 0.956 64.036 63.100 -0.033 0.000 0.828 400 P CB 0.409 32.073 31.700 -0.059 0.000 0.788 401 K N -0.039 120.490 120.400 0.216 0.000 2.025 401 K HA -0.027 4.293 4.320 0.000 0.000 0.207 401 K C 2.185 178.858 176.600 0.122 0.000 1.049 401 K CA 0.883 57.293 56.287 0.206 0.000 0.933 401 K CB -1.553 31.156 32.500 0.349 0.000 0.714 401 K HN 0.067 nan 8.250 nan 0.000 0.438 402 V N 1.991 121.948 119.914 0.072 0.000 2.343 402 V HA -0.245 3.875 4.120 0.000 0.000 0.247 402 V C 2.611 178.716 176.094 0.017 0.000 1.051 402 V CA 1.921 64.205 62.300 -0.027 0.000 1.036 402 V CB -0.449 31.274 31.823 -0.167 0.000 0.654 402 V HN 0.380 nan 8.190 nan 0.000 0.451 403 K N 0.314 120.658 120.400 -0.094 0.000 2.057 403 K HA -0.173 4.147 4.320 0.000 0.000 0.207 403 K C 2.179 178.772 176.600 -0.011 0.000 1.049 403 K CA 1.576 57.718 56.287 -0.242 0.000 0.931 403 K CB -0.363 31.824 32.500 -0.521 0.000 0.714 403 K HN 0.413 nan 8.250 nan 0.000 0.440 404 A N 0.545 123.358 122.820 -0.012 0.000 1.877 404 A HA -0.114 4.206 4.320 0.000 0.000 0.216 404 A C 2.248 179.844 177.584 0.019 0.000 1.186 404 A CA 1.794 53.836 52.037 0.009 0.000 0.620 404 A CB -0.713 18.296 19.000 0.014 0.000 0.822 404 A HN 0.174 nan 8.150 nan 0.000 0.443 405 V N -0.330 119.597 119.914 0.023 0.000 2.358 405 V HA -0.201 3.919 4.120 0.000 0.000 0.246 405 V C 2.720 178.808 176.094 -0.010 0.000 1.047 405 V CA 2.395 64.696 62.300 0.002 0.000 1.035 405 V CB -1.286 30.538 31.823 0.002 0.000 0.658 405 V HN 0.601 nan 8.190 nan 0.000 0.452 406 T N -0.286 114.285 114.554 0.029 0.000 2.708 406 T HA -0.184 4.166 4.350 0.000 0.000 0.266 406 T C 1.678 176.379 174.700 0.002 0.000 1.037 406 T CA 1.701 63.804 62.100 0.005 0.000 1.146 406 T CB -0.391 68.523 68.868 0.075 0.000 0.865 406 T HN 0.452 nan 8.240 nan 0.000 0.435 407 D N 1.344 121.794 120.400 0.083 0.000 2.123 407 D HA -0.030 4.610 4.640 0.000 0.000 0.196 407 D C 2.326 178.622 176.300 -0.007 0.000 0.992 407 D CA 1.229 55.257 54.000 0.046 0.000 0.833 407 D CB -0.481 40.366 40.800 0.078 0.000 0.954 407 D HN 0.403 nan 8.370 nan 0.000 0.455 408 A N 0.549 123.361 122.820 -0.012 0.000 1.902 408 A HA -0.135 4.186 4.320 0.000 0.000 0.217 408 A C 2.554 180.107 177.584 -0.052 0.000 1.181 408 A CA 1.186 53.205 52.037 -0.030 0.000 0.623 408 A CB -0.782 18.199 19.000 -0.031 0.000 0.818 408 A HN 0.142 nan 8.150 nan 0.000 0.443 409 V N -0.229 119.644 119.914 -0.069 0.000 2.255 409 V HA -0.247 3.873 4.120 0.000 0.000 0.247 409 V C 2.529 178.570 176.094 -0.090 0.000 1.051 409 V CA 1.993 64.236 62.300 -0.094 0.000 1.018 409 V CB -0.754 30.996 31.823 -0.123 0.000 0.641 409 V HN 0.493 nan 8.190 nan 0.000 0.445 410 L N 0.356 121.524 121.223 -0.093 0.000 2.043 410 L HA -0.181 4.159 4.340 0.000 0.000 0.212 410 L C 2.582 179.413 176.870 -0.066 0.000 1.075 410 L CA 2.434 57.218 54.840 -0.092 0.000 0.752 410 L CB -1.424 40.569 42.059 -0.109 0.000 0.891 410 L HN 0.329 nan 8.230 nan 0.000 0.432 411 A N -1.157 121.632 122.820 -0.052 0.000 1.930 411 A HA -0.238 4.082 4.320 0.000 0.000 0.217 411 A C 2.391 179.950 177.584 -0.041 0.000 1.175 411 A CA 1.819 53.833 52.037 -0.040 0.000 0.627 411 A CB -0.416 18.567 19.000 -0.030 0.000 0.815 411 A HN 0.327 nan 8.150 nan 0.000 0.443 412 K N -0.086 120.285 120.400 -0.048 0.000 2.103 412 K HA 0.092 4.412 4.320 0.000 0.000 0.204 412 K C 1.521 178.094 176.600 -0.045 0.000 1.052 412 K CA 1.088 57.347 56.287 -0.047 0.000 0.945 412 K CB -0.361 32.104 32.500 -0.057 0.000 0.722 412 K HN 0.449 nan 8.250 nan 0.000 0.443 413 L N -0.446 120.746 121.223 -0.052 0.000 2.492 413 L HA 0.163 4.503 4.340 0.000 0.000 0.223 413 L C 0.823 177.672 176.870 -0.035 0.000 1.132 413 L CA 0.400 55.214 54.840 -0.044 0.000 0.850 413 L CB -0.341 41.686 42.059 -0.052 0.000 0.966 413 L HN 0.520 nan 8.230 nan 0.000 0.454 414 G N 1.460 110.237 108.800 -0.037 0.000 2.314 414 G HA2 -0.213 3.747 3.960 0.000 0.000 0.292 414 G HA3 -0.213 3.747 3.960 0.000 0.000 0.292 414 G C -0.013 174.867 174.900 -0.033 0.000 1.059 414 G CA 0.425 45.506 45.100 -0.031 0.000 0.982 414 G HN 0.308 nan 8.290 nan 0.000 0.505 415 V N -2.859 117.029 119.914 -0.043 0.000 3.141 415 V HA 1.049 5.169 4.120 0.000 0.000 0.312 415 V C 0.753 176.813 176.094 -0.058 0.000 1.157 415 V CA -0.306 61.967 62.300 -0.045 0.000 1.041 415 V CB 1.812 33.606 31.823 -0.048 0.000 1.071 415 V HN 1.278 nan 8.190 nan 0.000 0.441 416 G N 0.028 108.796 108.800 -0.054 0.000 2.511 416 G HA2 0.628 4.588 3.960 0.000 0.000 0.316 416 G HA3 0.628 4.588 3.960 0.000 0.000 0.316 416 G C -1.539 173.301 174.900 -0.099 0.000 1.210 416 G CA -1.199 43.863 45.100 -0.064 0.000 0.969 416 G HN 0.660 nan 8.290 nan 0.000 0.492 417 P HA -0.098 nan 4.420 nan 0.000 0.219 417 P C 0.924 178.107 177.300 -0.195 0.000 1.146 417 P CA 1.107 64.073 63.100 -0.222 0.000 0.808 417 P CB 0.280 31.846 31.700 -0.223 0.000 0.779 418 E N 0.647 120.825 120.200 -0.036 0.000 2.265 418 E HA -0.073 4.277 4.350 0.000 0.000 0.196 418 E C 2.151 178.789 176.600 0.064 0.000 0.996 418 E CA 1.183 57.656 56.400 0.122 0.000 0.832 418 E CB -1.146 28.632 29.700 0.130 0.000 0.756 418 E HN 0.244 nan 8.360 nan 0.000 0.491 419 A N 0.751 123.542 122.820 -0.048 0.000 2.121 419 A HA -0.086 4.234 4.320 0.000 0.000 0.218 419 A C 1.971 179.482 177.584 -0.121 0.000 1.154 419 A CA 0.778 52.781 52.037 -0.056 0.000 0.679 419 A CB -0.552 18.408 19.000 -0.068 0.000 0.795 419 A HN 0.241 nan 8.150 nan 0.000 0.458 420 L N -1.833 119.211 121.223 -0.298 0.000 2.275 420 L HA -0.030 4.310 4.340 0.000 0.000 0.215 420 L C 0.254 176.896 176.870 -0.381 0.000 1.119 420 L CA 0.257 54.843 54.840 -0.423 0.000 0.790 420 L CB -0.344 41.310 42.059 -0.675 0.000 0.919 420 L HN 0.321 nan 8.230 nan 0.000 0.443 421 F N 0.860 120.794 119.950 -0.027 0.000 2.659 421 F HA 0.224 4.751 4.527 0.000 0.000 0.360 421 F C 0.783 176.628 175.800 0.075 0.000 1.218 421 F CA -0.341 57.697 58.000 0.063 0.000 1.317 421 F CB -0.677 38.383 39.000 0.101 0.000 1.697 421 F HN 0.016 nan 8.300 nan 0.000 0.637 422 S N -2.273 113.529 115.700 0.170 0.000 2.656 422 S HA 0.224 4.694 4.470 0.000 0.000 0.265 422 S C 0.557 175.237 174.600 0.133 0.000 1.132 422 S CA -0.667 57.632 58.200 0.165 0.000 0.819 422 S CB 0.986 64.266 63.200 0.132 0.000 1.119 422 S HN -0.012 nan 8.310 nan 0.000 0.476 423 T N 1.167 115.855 114.554 0.223 0.000 2.720 423 T HA -0.093 4.257 4.350 0.000 0.000 0.268 423 T C 1.748 176.570 174.700 0.204 0.000 1.037 423 T CA 1.900 64.141 62.100 0.236 0.000 1.144 423 T CB -0.668 68.507 68.868 0.512 0.000 0.864 423 T HN 0.505 nan 8.240 nan 0.000 0.444 424 L N 0.519 121.886 121.223 0.241 0.000 2.017 424 L HA -0.010 4.330 4.340 0.000 0.000 0.208 424 L C 2.682 179.565 176.870 0.022 0.000 1.073 424 L CA 1.788 56.708 54.840 0.134 0.000 0.745 424 L CB -0.888 41.270 42.059 0.165 0.000 0.894 424 L HN 0.350 nan 8.230 nan 0.000 0.432 425 G N -0.604 108.189 108.800 -0.011 0.000 2.446 425 G HA2 -0.350 3.610 3.960 0.000 0.000 0.217 425 G HA3 -0.350 3.610 3.960 0.000 0.000 0.217 425 G C 1.712 176.545 174.900 -0.111 0.000 1.168 425 G CA 0.983 46.023 45.100 -0.100 0.000 0.771 425 G HN 0.403 nan 8.290 nan 0.000 0.551 426 R N -0.326 120.133 120.500 -0.068 0.000 2.075 426 R HA -0.051 4.289 4.340 0.000 0.000 0.232 426 R C 2.679 178.941 176.300 -0.062 0.000 1.126 426 R CA 1.784 57.831 56.100 -0.088 0.000 0.963 426 R CB -0.447 29.767 30.300 -0.144 0.000 0.858 426 R HN 0.340 nan 8.270 nan 0.000 0.435 427 T N 0.548 115.105 114.554 0.005 0.000 2.746 427 T HA -0.085 4.265 4.350 0.000 0.000 0.267 427 T C 1.808 176.480 174.700 -0.046 0.000 1.039 427 T CA 1.275 63.416 62.100 0.068 0.000 1.142 427 T CB -0.252 68.698 68.868 0.136 0.000 0.866 427 T HN 0.433 nan 8.240 nan 0.000 0.444 428 A N 1.531 124.290 122.820 -0.101 0.000 1.902 428 A HA 0.155 4.475 4.320 0.000 0.000 0.217 428 A C 2.653 180.130 177.584 -0.178 0.000 1.181 428 A CA 1.792 53.728 52.037 -0.167 0.000 0.623 428 A CB -1.103 17.799 19.000 -0.163 0.000 0.818 428 A HN 0.504 nan 8.150 nan 0.000 0.443 429 A N -0.309 122.413 122.820 -0.162 0.000 1.933 429 A HA -0.178 4.142 4.320 0.000 0.000 0.218 429 A C 2.221 179.715 177.584 -0.150 0.000 1.175 429 A CA 1.756 53.691 52.037 -0.170 0.000 0.628 429 A CB -0.504 18.388 19.000 -0.180 0.000 0.814 429 A HN 0.580 nan 8.150 nan 0.000 0.444 430 R N -0.543 119.864 120.500 -0.154 0.000 2.081 430 R HA -0.119 4.221 4.340 0.000 0.000 0.235 430 R C 2.230 178.453 176.300 -0.128 0.000 1.131 430 R CA 1.668 57.629 56.100 -0.231 0.000 0.960 430 R CB -0.669 29.475 30.300 -0.260 0.000 0.856 430 R HN 0.451 nan 8.270 nan 0.000 0.436 431 G N 0.907 109.607 108.800 -0.167 0.000 2.402 431 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 431 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 431 G C 1.474 176.245 174.900 -0.214 0.000 1.162 431 G CA 0.837 45.727 45.100 -0.349 0.000 0.777 431 G HN 0.277 nan 8.290 nan 0.000 0.539 432 I N 0.648 121.114 120.570 -0.172 0.000 2.163 432 I HA -0.211 3.959 4.170 0.000 0.000 0.243 432 I C 2.673 178.778 176.117 -0.021 0.000 1.085 432 I CA 1.752 62.988 61.300 -0.107 0.000 1.347 432 I CB -0.188 37.740 38.000 -0.120 0.000 1.044 432 I HN 0.327 nan 8.210 nan 0.000 0.408 433 E N 0.535 120.736 120.200 0.003 0.000 2.106 433 E HA -0.197 4.153 4.350 0.000 0.000 0.192 433 E C 2.032 178.766 176.600 0.223 0.000 0.984 433 E CA 1.762 58.215 56.400 0.088 0.000 0.806 433 E CB 0.057 29.809 29.700 0.088 0.000 0.750 433 E HN 0.419 nan 8.360 nan 0.000 0.458 434 T N 0.681 115.404 114.554 0.281 0.000 2.708 434 T HA -0.143 4.207 4.350 0.000 0.000 0.266 434 T C 1.888 176.722 174.700 0.224 0.000 1.037 434 T CA 1.403 63.716 62.100 0.354 0.000 1.146 434 T CB -0.324 68.825 68.868 0.469 0.000 0.865 434 T HN 0.352 nan 8.240 nan 0.000 0.435 435 A N 0.902 123.792 122.820 0.116 0.000 1.902 435 A HA -0.026 4.294 4.320 0.000 0.000 0.217 435 A C 2.596 180.260 177.584 0.133 0.000 1.181 435 A CA 1.273 53.359 52.037 0.082 0.000 0.623 435 A CB -0.967 18.030 19.000 -0.005 0.000 0.818 435 A HN 0.354 nan 8.150 nan 0.000 0.443 436 V N 0.156 120.167 119.914 0.162 0.000 2.358 436 V HA -0.244 3.877 4.120 0.000 0.000 0.246 436 V C 2.396 178.642 176.094 0.254 0.000 1.047 436 V CA 1.976 64.415 62.300 0.232 0.000 1.035 436 V CB -0.619 31.379 31.823 0.291 0.000 0.658 436 V HN 0.566 nan 8.190 nan 0.000 0.452 437 I N 0.332 121.049 120.570 0.245 0.000 2.353 437 I HA -0.176 3.994 4.170 0.000 0.000 0.248 437 I C 2.657 178.858 176.117 0.140 0.000 1.119 437 I CA 1.228 62.611 61.300 0.138 0.000 1.417 437 I CB -0.561 37.497 38.000 0.097 0.000 1.078 437 I HN 0.278 nan 8.210 nan 0.000 0.421 438 A N 0.432 123.386 122.820 0.224 0.000 1.908 438 A HA -0.286 4.034 4.320 0.000 0.000 0.218 438 A C 2.313 180.147 177.584 0.416 0.000 1.181 438 A CA 2.120 54.354 52.037 0.329 0.000 0.627 438 A CB -0.610 18.531 19.000 0.236 0.000 0.818 438 A HN 0.515 nan 8.150 nan 0.000 0.445 439 E N -1.945 118.413 120.200 0.264 0.000 2.072 439 E HA -0.201 4.149 4.350 0.000 0.000 0.190 439 E C 1.831 178.517 176.600 0.144 0.000 0.982 439 E CA 1.094 57.649 56.400 0.257 0.000 0.803 439 E CB -0.292 29.519 29.700 0.186 0.000 0.755 439 E HN 0.673 nan 8.360 nan 0.000 0.453 440 Y N 0.707 120.922 120.300 -0.142 0.000 2.352 440 Y HA -0.133 4.417 4.550 0.000 0.000 0.292 440 Y C 1.927 177.555 175.900 -0.452 0.000 1.136 440 Y CA 0.765 58.598 58.100 -0.445 0.000 1.227 440 Y CB -0.174 37.714 38.460 -0.953 0.000 0.991 440 Y HN -0.093 nan 8.280 nan 0.000 0.545 441 V N -0.120 119.543 119.914 -0.420 0.000 2.380 441 V HA -0.340 3.780 4.120 0.000 0.000 0.251 441 V C 2.555 178.130 176.094 -0.865 0.000 1.063 441 V CA 2.049 63.984 62.300 -0.608 0.000 1.055 441 V CB -1.481 30.058 31.823 -0.473 0.000 0.657 441 V HN 0.610 nan 8.190 nan 0.000 0.455 442 G N -0.745 107.591 108.800 -0.773 0.000 2.422 442 G HA2 -0.147 3.813 3.960 0.000 0.000 0.218 442 G HA3 -0.147 3.813 3.960 0.000 0.000 0.218 442 G C 1.600 176.221 174.900 -0.465 0.000 1.140 442 G CA 1.047 45.656 45.100 -0.818 0.000 0.775 442 G HN 0.414 nan 8.290 nan 0.000 0.545 443 V N 1.133 120.781 119.914 -0.444 0.000 2.323 443 V HA -0.161 3.959 4.120 0.000 0.000 0.244 443 V C 2.879 178.669 176.094 -0.507 0.000 1.041 443 V CA 1.878 63.938 62.300 -0.400 0.000 1.025 443 V CB -0.421 31.196 31.823 -0.344 0.000 0.656 443 V HN 0.354 nan 8.190 nan 0.000 0.451 444 M N -0.836 118.304 119.600 -0.768 0.000 2.117 444 M HA -0.180 4.300 4.480 0.000 0.000 0.262 444 M C 2.290 178.333 176.300 -0.428 0.000 1.065 444 M CA 1.817 56.778 55.300 -0.564 0.000 1.114 444 M CB -0.496 31.758 32.600 -0.577 0.000 1.361 444 M HN 0.272 nan 8.290 nan 0.000 0.408 445 L N 0.141 121.117 121.223 -0.411 0.000 2.042 445 L HA -0.285 4.055 4.340 0.000 0.000 0.210 445 L C 2.618 179.359 176.870 -0.214 0.000 1.076 445 L CA 1.777 56.460 54.840 -0.262 0.000 0.749 445 L CB -0.401 41.483 42.059 -0.292 0.000 0.893 445 L HN 0.362 nan 8.230 nan 0.000 0.432 446 Q N 0.263 119.914 119.800 -0.248 0.000 2.119 446 Q HA -0.218 4.122 4.340 0.000 0.000 0.201 446 Q C 1.905 177.765 176.000 -0.233 0.000 0.972 446 Q CA 1.731 57.418 55.803 -0.193 0.000 0.847 446 Q CB -0.006 28.645 28.738 -0.146 0.000 0.903 446 Q HN 0.484 nan 8.270 nan 0.000 0.433 447 E N -1.141 118.874 120.200 -0.308 0.000 2.110 447 E HA -0.209 4.141 4.350 0.000 0.000 0.193 447 E C 1.715 177.943 176.600 -0.620 0.000 0.988 447 E CA 1.091 57.266 56.400 -0.374 0.000 0.804 447 E CB -0.318 29.191 29.700 -0.319 0.000 0.745 447 E HN 0.527 nan 8.360 nan 0.000 0.458 448 Y N 1.924 121.652 120.300 -0.953 0.000 2.114 448 Y HA -0.279 4.271 4.550 0.000 0.000 0.284 448 Y C 2.091 177.755 175.900 -0.394 0.000 1.143 448 Y CA 1.491 59.101 58.100 -0.816 0.000 1.135 448 Y CB 0.169 38.270 38.460 -0.599 0.000 0.980 448 Y HN -0.136 nan 8.280 nan 0.000 0.499 449 K N 0.047 120.207 120.400 -0.401 0.000 2.063 449 K HA -0.202 4.118 4.320 0.000 0.000 0.208 449 K C 1.539 177.979 176.600 -0.268 0.000 1.048 449 K CA 1.747 57.809 56.287 -0.374 0.000 0.928 449 K CB -0.229 32.138 32.500 -0.222 0.000 0.713 449 K HN 0.356 nan 8.250 nan 0.000 0.442 450 D N 0.379 120.653 120.400 -0.210 0.000 2.123 450 D HA -0.186 4.454 4.640 0.000 0.000 0.196 450 D C 1.589 177.823 176.300 -0.110 0.000 0.992 450 D CA 0.975 54.894 54.000 -0.135 0.000 0.833 450 D CB -0.351 40.385 40.800 -0.107 0.000 0.954 450 D HN 0.251 nan 8.370 nan 0.000 0.455 451 N N 0.304 118.930 118.700 -0.122 0.000 2.171 451 N HA -0.080 4.660 4.740 0.000 0.000 0.184 451 N C 2.019 177.494 175.510 -0.058 0.000 1.021 451 N CA 0.432 53.465 53.050 -0.027 0.000 0.854 451 N CB 0.078 38.626 38.487 0.103 0.000 0.994 451 N HN 0.130 nan 8.380 nan 0.000 0.426 452 I N 1.358 121.829 120.570 -0.165 0.000 2.226 452 I HA -0.232 3.938 4.170 0.000 0.000 0.245 452 I C 2.448 178.499 176.117 -0.110 0.000 1.100 452 I CA 1.098 62.297 61.300 -0.168 0.000 1.374 452 I CB -0.344 37.460 38.000 -0.327 0.000 1.057 452 I HN 0.145 nan 8.210 nan 0.000 0.413 453 A N 0.515 123.266 122.820 -0.115 0.000 2.070 453 A HA -0.186 4.134 4.320 0.000 0.000 0.220 453 A C 2.151 179.707 177.584 -0.047 0.000 1.159 453 A CA 1.355 53.346 52.037 -0.078 0.000 0.656 453 A CB -0.423 18.529 19.000 -0.079 0.000 0.800 453 A HN 0.379 nan 8.150 nan 0.000 0.453 454 K N -1.593 118.784 120.400 -0.039 0.000 2.459 454 K HA 0.188 4.508 4.320 0.000 0.000 0.193 454 K C 1.065 177.659 176.600 -0.009 0.000 1.030 454 K CA 0.509 56.786 56.287 -0.017 0.000 1.026 454 K CB -0.016 32.483 32.500 -0.002 0.000 0.809 454 K HN 0.648 nan 8.250 nan 0.000 0.504 455 G N 2.264 111.055 108.800 -0.015 0.000 2.163 455 G HA2 -0.208 3.752 3.960 0.000 0.000 0.213 455 G HA3 -0.208 3.752 3.960 0.000 0.000 0.213 455 G C -0.570 174.335 174.900 0.009 0.000 0.991 455 G CA -0.092 45.006 45.100 -0.005 0.000 0.653 455 G HN 0.345 nan 8.290 nan 0.000 0.518 456 D N 1.079 121.487 120.400 0.014 0.000 2.339 456 D HA 0.362 5.002 4.640 0.000 0.000 0.241 456 D C 1.266 177.590 176.300 0.040 0.000 1.183 456 D CA -0.048 53.974 54.000 0.037 0.000 0.859 456 D CB -0.374 40.459 40.800 0.056 0.000 1.067 456 D HN 0.574 nan 8.370 nan 0.000 0.484 457 N N 2.160 120.893 118.700 0.054 0.000 2.200 457 N HA 0.086 4.826 4.740 0.000 0.000 0.224 457 N C -0.660 174.919 175.510 0.115 0.000 1.179 457 N CA -0.539 52.556 53.050 0.074 0.000 0.877 457 N CB 0.715 39.246 38.487 0.073 0.000 1.072 457 N HN 0.005 nan 8.380 nan 0.000 0.519 458 V N 2.338 122.311 119.914 0.099 0.000 2.498 458 V HA 0.213 4.333 4.120 0.000 0.000 0.279 458 V C 1.078 177.209 176.094 0.062 0.000 1.048 458 V CA -0.490 61.874 62.300 0.105 0.000 0.967 458 V CB 1.189 33.066 31.823 0.091 0.000 0.988 458 V HN 0.395 nan 8.190 nan 0.000 0.473 459 I N 0.787 121.365 120.570 0.013 0.000 4.439 459 I HA 0.475 4.646 4.170 0.000 0.000 0.331 459 I C 0.304 176.395 176.117 -0.044 0.000 1.345 459 I CA 0.114 61.373 61.300 -0.067 0.000 1.193 459 I CB 0.756 38.610 38.000 -0.243 0.000 1.221 459 I HN 0.560 nan 8.210 nan 0.000 0.429 460 C N 2.214 121.527 119.300 0.022 0.000 2.686 460 C HA 0.859 5.319 4.460 0.000 0.000 0.318 460 C C -0.043 175.017 174.990 0.117 0.000 1.160 460 C CA -0.066 58.994 59.018 0.070 0.000 1.396 460 C CB 1.134 28.928 27.740 0.089 0.000 1.924 460 C HN 0.502 nan 8.230 nan 0.000 0.471 461 A N 6.488 129.393 122.820 0.142 0.000 2.340 461 A HA 0.952 5.272 4.320 0.000 0.000 0.331 461 A C -2.677 175.056 177.584 0.249 0.000 1.140 461 A CA -1.092 51.045 52.037 0.166 0.000 0.801 461 A CB 0.953 20.045 19.000 0.153 0.000 1.234 461 A HN 0.753 nan 8.150 nan 0.000 0.469 462 P HA 0.427 nan 4.420 nan 0.000 0.276 462 P C -0.839 176.631 177.300 0.284 0.000 1.244 462 P CA -0.034 63.166 63.100 0.167 0.000 0.801 462 P CB 0.640 32.375 31.700 0.059 0.000 1.006 463 W N -0.648 120.678 121.300 0.044 0.000 3.005 463 W HA 0.548 5.208 4.660 0.000 0.000 0.343 463 W C -1.706 174.836 176.519 0.038 0.000 1.243 463 W CA -0.793 56.579 57.345 0.045 0.000 1.186 463 W CB 0.915 30.404 29.460 0.049 0.000 1.453 463 W HN 0.314 nan 8.180 nan 0.000 0.575 464 E N 1.365 121.701 120.200 0.227 0.000 2.293 464 E HA 0.362 4.712 4.350 0.000 0.000 0.270 464 E C -1.019 175.762 176.600 0.302 0.000 0.879 464 E CA -1.344 55.071 56.400 0.025 0.000 0.756 464 E CB 3.046 32.762 29.700 0.026 0.000 1.208 464 E HN 0.294 nan 8.360 nan 0.000 0.428 465 M N 4.877 124.587 119.600 0.183 0.000 2.184 465 M HA 0.216 4.696 4.480 0.000 0.000 0.351 465 M C -2.311 174.091 176.300 0.171 0.000 1.395 465 M CA -1.603 53.886 55.300 0.315 0.000 1.117 465 M CB 0.390 33.145 32.600 0.258 0.000 1.708 465 M HN 0.196 nan 8.290 nan 0.000 0.468 466 P HA 0.187 nan 4.420 nan 0.000 0.274 466 P C -0.408 176.936 177.300 0.074 0.000 1.237 466 P CA -0.301 62.856 63.100 0.095 0.000 0.793 466 P CB 0.795 32.543 31.700 0.080 0.000 0.977 467 K N 0.094 120.523 120.400 0.048 0.000 2.167 467 K HA 0.030 4.350 4.320 0.000 0.000 0.203 467 K C 0.803 177.420 176.600 0.029 0.000 1.052 467 K CA 1.103 57.413 56.287 0.038 0.000 0.956 467 K CB 0.296 32.812 32.500 0.025 0.000 0.735 467 K HN 0.559 nan 8.250 nan 0.000 0.451 468 Q N -0.993 118.818 119.800 0.020 0.000 2.331 468 Q HA 0.589 4.929 4.340 0.000 0.000 0.272 468 Q C -1.636 174.358 176.000 -0.010 0.000 1.062 468 Q CA -0.574 55.230 55.803 0.001 0.000 0.806 468 Q CB 2.654 31.385 28.738 -0.011 0.000 1.312 468 Q HN 0.133 nan 8.270 nan 0.000 0.431 469 A N 2.519 125.321 122.820 -0.031 0.000 2.567 469 A HA 0.536 4.856 4.320 0.000 0.000 0.291 469 A C -1.773 175.745 177.584 -0.109 0.000 1.048 469 A CA -0.768 51.237 52.037 -0.053 0.000 0.661 469 A CB 1.534 20.529 19.000 -0.007 0.000 1.288 469 A HN 0.642 nan 8.150 nan 0.000 0.424 470 E N -0.181 119.911 120.200 -0.180 0.000 2.222 470 E HA 0.617 4.967 4.350 0.000 0.000 0.267 470 E C -0.197 176.366 176.600 -0.062 0.000 0.884 470 E CA -0.749 55.460 56.400 -0.317 0.000 0.764 470 E CB 2.485 31.646 29.700 -0.898 0.000 1.169 470 E HN 1.058 nan 8.360 nan 0.000 0.413 471 G N 0.469 109.384 108.800 0.192 0.000 2.690 471 G HA2 0.567 4.527 3.960 0.000 0.000 0.293 471 G HA3 0.567 4.527 3.960 0.000 0.000 0.293 471 G C -1.663 173.384 174.900 0.246 0.000 1.399 471 G CA -0.472 44.754 45.100 0.210 0.000 0.890 471 G HN 0.336 nan 8.290 nan 0.000 0.485 472 V N -0.384 119.452 119.914 -0.130 0.000 2.932 472 V HA 0.911 5.031 4.120 0.000 0.000 0.307 472 V C -0.160 175.448 176.094 -0.811 0.000 1.147 472 V CA 0.163 61.997 62.300 -0.775 0.000 0.951 472 V CB 2.123 33.123 31.823 -1.372 0.000 1.031 472 V HN 1.482 nan 8.190 nan 0.000 0.426 473 G N 4.567 112.781 108.800 -0.976 0.000 2.590 473 G HA2 0.725 4.686 3.960 0.000 0.000 0.310 473 G HA3 0.725 4.686 3.960 0.000 0.000 0.310 473 G C -1.623 172.723 174.900 -0.924 0.000 1.347 473 G CA -0.473 44.174 45.100 -0.755 0.000 0.963 473 G HN 0.532 nan 8.290 nan 0.000 0.494 474 F N 1.416 121.154 119.950 -0.353 0.000 2.467 474 F HA 0.589 5.116 4.527 0.000 0.000 0.336 474 F C 0.017 175.720 175.800 -0.160 0.000 1.123 474 F CA -0.891 56.952 58.000 -0.263 0.000 0.964 474 F CB 2.814 41.625 39.000 -0.315 0.000 1.136 474 F HN 0.217 nan 8.300 nan 0.000 0.447 475 V N 3.019 122.994 119.914 0.103 0.000 2.638 475 V HA 0.289 4.409 4.120 0.000 0.000 0.306 475 V C -0.608 175.527 176.094 0.069 0.000 1.052 475 V CA -1.058 61.237 62.300 -0.008 0.000 0.885 475 V CB 2.018 33.737 31.823 -0.174 0.000 0.999 475 V HN 0.713 nan 8.190 nan 0.000 0.424 476 N N 3.061 121.779 118.700 0.030 0.000 2.469 476 N HA 0.482 5.222 4.740 0.000 0.000 0.239 476 N C -0.026 175.496 175.510 0.020 0.000 1.053 476 N CA -0.047 53.011 53.050 0.014 0.000 0.937 476 N CB 1.587 40.103 38.487 0.049 0.000 1.163 476 N HN 0.889 nan 8.380 nan 0.000 0.509 477 A N 4.391 127.152 122.820 -0.099 0.000 2.259 477 A HA 0.396 4.716 4.320 0.000 0.000 0.278 477 A C -1.360 175.997 177.584 -0.378 0.000 1.107 477 A CA -1.123 50.770 52.037 -0.241 0.000 0.828 477 A CB 0.031 18.906 19.000 -0.209 0.000 1.111 477 A HN 0.440 nan 8.150 nan 0.000 0.498 478 P HA -0.114 nan 4.420 nan 0.000 0.218 478 P C 0.841 178.127 177.300 -0.023 0.000 1.146 478 P CA 1.376 64.170 63.100 -0.510 0.000 0.813 478 P CB 0.093 31.484 31.700 -0.515 0.000 0.778 479 R N -1.823 118.651 120.500 -0.043 0.000 2.362 479 R HA 0.431 4.771 4.340 0.000 0.000 0.227 479 R C 1.026 177.326 176.300 -0.000 0.000 0.905 479 R CA 0.378 56.492 56.100 0.023 0.000 1.067 479 R CB 0.441 30.769 30.300 0.046 0.000 1.078 479 R HN 0.187 nan 8.270 nan 0.000 0.516 480 G N -0.350 108.415 108.800 -0.059 0.000 2.265 480 G HA2 -0.100 3.861 3.960 0.000 0.000 0.246 480 G HA3 -0.100 3.861 3.960 0.000 0.000 0.246 480 G C -0.711 174.036 174.900 -0.256 0.000 1.299 480 G CA -0.776 44.233 45.100 -0.151 0.000 1.117 480 G HN 0.176 nan 8.290 nan 0.000 0.485 481 G N -0.123 108.339 108.800 -0.563 0.000 2.367 481 G HA2 0.613 4.573 3.960 0.000 0.000 0.280 481 G HA3 0.613 4.573 3.960 0.000 0.000 0.280 481 G C -0.252 174.478 174.900 -0.284 0.000 1.175 481 G CA 0.484 44.955 45.100 -1.048 0.000 1.001 481 G HN 1.370 nan 8.290 nan 0.000 0.437 482 L N 3.514 124.812 121.223 0.124 0.000 2.295 482 L HA 0.765 5.105 4.340 0.000 0.000 0.285 482 L C 0.149 177.272 176.870 0.422 0.000 1.035 482 L CA -0.563 54.437 54.840 0.267 0.000 0.806 482 L CB 1.869 43.929 42.059 0.002 0.000 1.214 482 L HN 0.458 nan 8.230 nan 0.000 0.426 483 S N 2.619 118.574 115.700 0.425 0.000 2.547 483 S HA 0.616 5.086 4.470 0.000 0.000 0.281 483 S C -0.882 173.804 174.600 0.142 0.000 1.118 483 S CA -0.761 57.479 58.200 0.065 0.000 0.947 483 S CB 0.960 64.210 63.200 0.083 0.000 1.053 483 S HN 0.767 nan 8.310 nan 0.000 0.482 484 H N 0.541 119.339 119.070 -0.454 0.000 2.495 484 H HA 0.472 5.028 4.556 0.000 0.000 0.348 484 H C -1.552 173.315 175.328 -0.770 0.000 1.113 484 H CA -0.746 55.089 56.048 -0.355 0.000 1.195 484 H CB 1.352 31.034 29.762 -0.134 0.000 1.521 484 H HN 0.615 nan 8.280 nan 0.000 0.509 485 W N 3.900 124.853 121.300 -0.580 0.000 2.715 485 W HA 0.484 5.144 4.660 0.000 0.000 0.331 485 W C -0.760 175.405 176.519 -0.591 0.000 1.031 485 W CA -0.501 56.534 57.345 -0.518 0.000 1.237 485 W CB 1.239 30.382 29.460 -0.528 0.000 1.378 485 W HN 0.323 nan 8.180 nan 0.000 0.454 486 I N 3.677 124.209 120.570 -0.062 0.000 2.646 486 I HA 0.556 4.726 4.170 0.000 0.000 0.299 486 I C -0.600 175.622 176.117 0.176 0.000 1.036 486 I CA -1.222 60.043 61.300 -0.058 0.000 1.074 486 I CB 1.220 39.170 38.000 -0.084 0.000 1.258 486 I HN 0.246 nan 8.210 nan 0.000 0.430 487 R N 7.978 128.547 120.500 0.115 0.000 2.360 487 R HA 0.526 4.866 4.340 0.000 0.000 0.318 487 R C -1.097 175.233 176.300 0.050 0.000 0.950 487 R CA -0.635 55.487 56.100 0.037 0.000 0.837 487 R CB 1.471 31.789 30.300 0.030 0.000 1.165 487 R HN 0.588 nan 8.270 nan 0.000 0.458 488 I N 2.226 122.813 120.570 0.028 0.000 2.342 488 I HA 0.183 4.353 4.170 0.000 0.000 0.291 488 I C 0.280 176.411 176.117 0.023 0.000 1.010 488 I CA -0.373 60.953 61.300 0.043 0.000 1.308 488 I CB 1.301 39.331 38.000 0.050 0.000 1.400 488 I HN 0.432 nan 8.210 nan 0.000 0.488 489 E N 5.480 125.699 120.200 0.031 0.000 2.263 489 E HA 0.214 4.564 4.350 0.000 0.000 0.268 489 E C -0.469 176.146 176.600 0.026 0.000 0.884 489 E CA -0.398 56.014 56.400 0.020 0.000 0.766 489 E CB 1.117 30.826 29.700 0.015 0.000 1.196 489 E HN 0.518 nan 8.360 nan 0.000 0.416 490 D N 3.690 124.104 120.400 0.022 0.000 2.837 490 D HA -0.200 4.440 4.640 0.000 0.000 0.230 490 D C 0.747 177.068 176.300 0.034 0.000 1.152 490 D CA 2.513 56.528 54.000 0.024 0.000 0.736 490 D CB -1.186 39.627 40.800 0.020 0.000 1.084 490 D HN 1.077 nan 8.370 nan 0.000 0.429 491 G N -1.382 107.444 108.800 0.044 0.000 2.189 491 G HA2 -0.336 3.624 3.960 0.000 0.000 0.267 491 G HA3 -0.336 3.624 3.960 0.000 0.000 0.267 491 G C 0.405 175.346 174.900 0.069 0.000 0.975 491 G CA 0.999 46.137 45.100 0.062 0.000 0.644 491 G HN 0.518 nan 8.290 nan 0.000 0.537 492 K N -0.522 119.912 120.400 0.056 0.000 2.346 492 K HA 0.654 4.974 4.320 0.000 0.000 0.238 492 K C 0.422 177.058 176.600 0.061 0.000 1.039 492 K CA -1.348 54.971 56.287 0.054 0.000 0.861 492 K CB 0.950 33.472 32.500 0.036 0.000 1.278 492 K HN 0.130 nan 8.250 nan 0.000 0.460 493 I N 2.026 122.629 120.570 0.056 0.000 2.421 493 I HA 0.018 4.188 4.170 0.000 0.000 0.291 493 I C 1.420 177.579 176.117 0.069 0.000 1.089 493 I CA 0.266 61.618 61.300 0.086 0.000 1.354 493 I CB 0.582 38.629 38.000 0.079 0.000 1.413 493 I HN 0.809 nan 8.210 nan 0.000 0.513 494 G N 5.445 114.289 108.800 0.074 0.000 2.411 494 G HA2 -0.074 3.886 3.960 0.000 0.000 0.213 494 G HA3 -0.074 3.886 3.960 0.000 0.000 0.213 494 G C 0.534 175.478 174.900 0.074 0.000 1.166 494 G CA 0.350 45.485 45.100 0.057 0.000 0.802 494 G HN 0.531 nan 8.290 nan 0.000 0.533 495 N N -1.621 117.142 118.700 0.105 0.000 2.308 495 N HA 0.495 5.235 4.740 0.000 0.000 0.283 495 N C -2.404 173.220 175.510 0.190 0.000 1.105 495 N CA -0.924 52.201 53.050 0.125 0.000 0.840 495 N CB 2.023 40.571 38.487 0.102 0.000 1.633 495 N HN -0.077 nan 8.380 nan 0.000 0.476 496 F N 1.873 121.850 119.950 0.046 0.000 2.585 496 F HA 0.456 4.983 4.527 0.000 0.000 0.319 496 F C -1.109 174.701 175.800 0.018 0.000 1.165 496 F CA -0.390 57.633 58.000 0.039 0.000 0.949 496 F CB 1.402 40.388 39.000 -0.023 0.000 1.218 496 F HN 0.243 nan 8.300 nan 0.000 0.453 497 Q N 5.900 125.710 119.800 0.016 0.000 2.337 497 Q HA 0.498 4.838 4.340 0.000 0.000 0.270 497 Q C -1.579 174.446 176.000 0.043 0.000 1.043 497 Q CA -0.988 54.847 55.803 0.053 0.000 0.794 497 Q CB 3.055 31.758 28.738 -0.058 0.000 1.281 497 Q HN 0.579 nan 8.270 nan 0.000 0.446 498 L N 1.793 123.007 121.223 -0.016 0.000 2.295 498 L HA 0.508 4.848 4.340 0.000 0.000 0.285 498 L C -0.358 176.517 176.870 0.009 0.000 1.035 498 L CA -0.602 54.148 54.840 -0.150 0.000 0.806 498 L CB 1.706 43.373 42.059 -0.654 0.000 1.214 498 L HN 0.269 nan 8.230 nan 0.000 0.426 499 V N 4.264 124.306 119.914 0.214 0.000 2.376 499 V HA 0.558 4.678 4.120 0.000 0.000 0.287 499 V C -0.165 176.153 176.094 0.374 0.000 1.015 499 V CA -0.671 61.778 62.300 0.248 0.000 0.834 499 V CB 1.689 33.674 31.823 0.270 0.000 1.001 499 V HN 0.450 nan 8.190 nan 0.000 0.428 500 V N 6.882 126.991 119.914 0.325 0.000 2.667 500 V HA 0.401 4.521 4.120 0.000 0.000 0.308 500 V C -1.383 174.943 176.094 0.386 0.000 1.048 500 V CA -1.719 60.795 62.300 0.356 0.000 0.928 500 V CB 2.202 34.242 31.823 0.362 0.000 1.004 500 V HN 0.555 nan 8.190 nan 0.000 0.444 501 P HA -0.148 nan 4.420 nan 0.000 0.216 501 P C 1.594 179.054 177.300 0.266 0.000 1.157 501 P CA 1.555 64.810 63.100 0.258 0.000 0.880 501 P CB 0.174 31.929 31.700 0.091 0.000 0.791 502 S N -1.168 114.660 115.700 0.213 0.000 2.447 502 S HA -0.084 4.386 4.470 0.000 0.000 0.233 502 S C 1.788 176.484 174.600 0.160 0.000 1.006 502 S CA 1.538 59.841 58.200 0.172 0.000 0.957 502 S CB -1.169 62.127 63.200 0.160 0.000 0.773 502 S HN 0.330 nan 8.310 nan 0.000 0.507 503 T N 0.742 115.406 114.554 0.183 0.000 2.708 503 T HA -0.142 4.208 4.350 0.000 0.000 0.266 503 T C 1.338 176.055 174.700 0.029 0.000 1.037 503 T CA 1.217 63.368 62.100 0.085 0.000 1.146 503 T CB -0.447 68.454 68.868 0.054 0.000 0.865 503 T HN 0.547 nan 8.240 nan 0.000 0.435 504 W N 1.549 122.887 121.300 0.062 0.000 2.333 504 W HA -0.129 4.531 4.660 0.000 0.000 0.316 504 W C 2.885 179.389 176.519 -0.025 0.000 1.215 504 W CA 1.321 58.683 57.345 0.029 0.000 1.278 504 W CB -0.961 28.505 29.460 0.011 0.000 1.154 504 W HN 0.160 nan 8.180 nan 0.000 0.486 505 T N -0.148 114.525 114.554 0.199 0.000 2.937 505 T HA 0.002 4.352 4.350 0.000 0.000 0.260 505 T C 1.497 176.119 174.700 -0.131 0.000 1.051 505 T CA 0.782 62.877 62.100 -0.008 0.000 1.141 505 T CB -0.115 68.745 68.868 -0.014 0.000 0.879 505 T HN -0.114 nan 8.240 nan 0.000 0.459 506 L N 0.562 121.760 121.223 -0.043 0.000 2.766 506 L HA 0.355 4.695 4.340 0.000 0.000 0.242 506 L C 1.465 178.336 176.870 0.002 0.000 1.136 506 L CA 0.049 54.861 54.840 -0.046 0.000 0.933 506 L CB -1.042 41.020 42.059 0.004 0.000 1.241 506 L HN 0.187 nan 8.230 nan 0.000 0.522 507 G N 1.809 110.610 108.800 0.002 0.000 2.716 507 G HA2 0.261 4.221 3.960 0.000 0.000 0.251 507 G HA3 0.261 4.221 3.960 0.000 0.000 0.251 507 G C -2.269 172.612 174.900 -0.032 0.000 1.224 507 G CA -0.337 44.751 45.100 -0.020 0.000 0.891 507 G HN 0.014 nan 8.290 nan 0.000 0.561 508 P HA 0.271 nan 4.420 nan 0.000 0.312 508 P C -0.166 177.115 177.300 -0.032 0.000 1.308 508 P CA -0.810 62.232 63.100 -0.096 0.000 0.743 508 P CB 0.997 32.357 31.700 -0.566 0.000 1.364 509 R N -1.032 119.480 120.500 0.020 0.000 2.734 509 R HA 0.159 4.499 4.340 0.000 0.000 0.266 509 R C 0.626 176.989 176.300 0.105 0.000 1.044 509 R CA -0.053 56.043 56.100 -0.006 0.000 1.128 509 R CB -0.405 29.787 30.300 -0.179 0.000 1.010 509 R HN 0.615 nan 8.270 nan 0.000 0.461 510 C N -0.363 118.951 119.300 0.022 0.000 2.464 510 C HA 0.328 4.788 4.460 0.000 0.000 0.398 510 C C 1.395 176.402 174.990 0.028 0.000 1.451 510 C CA -0.571 58.360 59.018 -0.146 0.000 1.986 510 C CB 0.748 28.094 27.740 -0.657 0.000 2.004 510 C HN 0.950 nan 8.230 nan 0.000 0.530 511 D N -0.672 119.707 120.400 -0.035 0.000 2.363 511 D HA -0.062 4.578 4.640 0.000 0.000 0.226 511 D C 1.134 177.464 176.300 0.051 0.000 1.020 511 D CA 0.808 54.846 54.000 0.063 0.000 0.892 511 D CB -0.588 40.307 40.800 0.159 0.000 0.900 511 D HN 0.726 nan 8.370 nan 0.000 0.531 512 K N -0.048 120.349 120.400 -0.006 0.000 2.372 512 K HA 0.162 4.482 4.320 0.000 0.000 0.200 512 K C -0.195 176.421 176.600 0.027 0.000 1.022 512 K CA -0.122 56.171 56.287 0.009 0.000 1.125 512 K CB -0.142 32.347 32.500 -0.018 0.000 0.855 512 K HN 0.077 nan 8.250 nan 0.000 0.524 513 N N 1.534 120.281 118.700 0.077 0.000 2.714 513 N HA -0.196 4.544 4.740 0.000 0.000 0.250 513 N C -1.126 174.371 175.510 -0.021 0.000 1.117 513 N CA 0.444 53.533 53.050 0.064 0.000 0.719 513 N CB -0.775 37.755 38.487 0.071 0.000 1.081 513 N HN 0.172 nan 8.380 nan 0.000 0.557 514 K N 1.020 121.401 120.400 -0.031 0.000 2.339 514 K HA 0.212 4.533 4.320 0.000 0.000 0.286 514 K C 0.133 176.702 176.600 -0.052 0.000 1.050 514 K CA -0.470 55.794 56.287 -0.039 0.000 0.956 514 K CB 0.735 33.216 32.500 -0.032 0.000 0.990 514 K HN 0.016 nan 8.250 nan 0.000 0.475 515 L N 2.480 123.666 121.223 -0.062 0.000 2.485 515 L HA -0.027 4.313 4.340 0.000 0.000 0.275 515 L C 0.917 177.760 176.870 -0.045 0.000 1.207 515 L CA 0.546 55.342 54.840 -0.073 0.000 0.855 515 L CB 0.572 42.574 42.059 -0.096 0.000 1.114 515 L HN 0.722 nan 8.230 nan 0.000 0.485 516 S N 2.811 118.485 115.700 -0.043 0.000 2.608 516 S HA 0.311 4.781 4.470 0.000 0.000 0.261 516 S C -1.808 172.754 174.600 -0.063 0.000 1.314 516 S CA -0.936 57.242 58.200 -0.037 0.000 0.992 516 S CB 0.497 63.676 63.200 -0.035 0.000 0.935 516 S HN 0.510 nan 8.310 nan 0.000 0.564 517 P HA -0.117 nan 4.420 nan 0.000 0.215 517 P C 1.701 178.878 177.300 -0.205 0.000 1.157 517 P CA 0.756 63.791 63.100 -0.109 0.000 0.874 517 P CB -0.134 31.493 31.700 -0.123 0.000 0.790 518 V N -0.111 119.550 119.914 -0.421 0.000 2.427 518 V HA -0.256 3.864 4.120 0.000 0.000 0.248 518 V C 2.071 178.112 176.094 -0.089 0.000 1.051 518 V CA 2.009 64.052 62.300 -0.428 0.000 1.048 518 V CB -0.867 30.682 31.823 -0.458 0.000 0.666 518 V HN 0.095 nan 8.190 nan 0.000 0.456 519 E N 0.162 120.312 120.200 -0.083 0.000 2.047 519 E HA -0.137 4.213 4.350 0.000 0.000 0.191 519 E C 2.295 178.870 176.600 -0.042 0.000 0.987 519 E CA 1.312 57.672 56.400 -0.068 0.000 0.799 519 E CB -0.413 29.221 29.700 -0.109 0.000 0.752 519 E HN 0.668 nan 8.360 nan 0.000 0.449 520 A N 1.379 124.183 122.820 -0.027 0.000 1.933 520 A HA -0.201 4.119 4.320 0.000 0.000 0.218 520 A C 2.303 179.927 177.584 0.067 0.000 1.175 520 A CA 1.860 53.899 52.037 0.004 0.000 0.628 520 A CB -0.664 18.340 19.000 0.007 0.000 0.814 520 A HN 0.323 nan 8.150 nan 0.000 0.444 521 S N -0.388 115.391 115.700 0.131 0.000 2.447 521 S HA -0.007 4.463 4.470 0.000 0.000 0.233 521 S C 1.730 176.451 174.600 0.202 0.000 1.006 521 S CA 1.224 59.564 58.200 0.233 0.000 0.957 521 S CB -0.534 62.943 63.200 0.462 0.000 0.773 521 S HN 0.446 nan 8.310 nan 0.000 0.507 522 L N 0.854 122.163 121.223 0.143 0.000 2.313 522 L HA 0.195 4.535 4.340 0.000 0.000 0.214 522 L C 0.320 177.228 176.870 0.064 0.000 1.119 522 L CA 0.037 54.944 54.840 0.112 0.000 0.809 522 L CB -0.229 41.877 42.059 0.079 0.000 0.933 522 L HN 0.305 nan 8.230 nan 0.000 0.449 523 I N 0.900 121.498 120.570 0.047 0.000 2.598 523 I HA 0.063 4.233 4.170 0.000 0.000 0.284 523 I C 1.428 177.569 176.117 0.039 0.000 1.140 523 I CA 1.000 62.314 61.300 0.022 0.000 1.420 523 I CB -0.124 37.880 38.000 0.007 0.000 1.387 523 I HN 0.355 nan 8.210 nan 0.000 0.553 524 G N 4.551 113.362 108.800 0.017 0.000 2.176 524 G HA2 -0.227 3.733 3.960 0.000 0.000 0.232 524 G HA3 -0.227 3.733 3.960 0.000 0.000 0.232 524 G C 0.473 175.336 174.900 -0.062 0.000 0.986 524 G CA -0.000 45.110 45.100 0.017 0.000 0.643 524 G HN 0.568 nan 8.290 nan 0.000 0.522 525 T N 4.441 118.939 114.554 -0.093 0.000 2.853 525 T HA 0.457 4.807 4.350 0.000 0.000 0.298 525 T C -1.791 172.755 174.700 -0.256 0.000 0.978 525 T CA 0.046 61.992 62.100 -0.258 0.000 1.152 525 T CB 1.690 70.510 68.868 -0.081 0.000 0.914 525 T HN 0.304 nan 8.240 nan 0.000 0.539 526 P HA 0.302 nan 4.420 nan 0.000 0.275 526 P C -1.050 176.191 177.300 -0.098 0.000 1.227 526 P CA -0.433 62.532 63.100 -0.225 0.000 0.781 526 P CB 0.801 32.334 31.700 -0.278 0.000 0.906 527 V N 2.706 122.614 119.914 -0.011 0.000 2.357 527 V HA 0.293 4.413 4.120 0.000 0.000 0.281 527 V C 1.338 177.460 176.094 0.046 0.000 1.015 527 V CA -0.293 62.025 62.300 0.031 0.000 0.827 527 V CB 0.699 32.542 31.823 0.033 0.000 1.018 527 V HN 0.668 nan 8.190 nan 0.000 0.432 528 A N 3.050 125.914 122.820 0.073 0.000 1.898 528 A HA -0.013 4.307 4.320 0.000 0.000 0.216 528 A C 0.967 178.546 177.584 -0.008 0.000 1.181 528 A CA 1.567 53.640 52.037 0.059 0.000 0.620 528 A CB -0.020 19.047 19.000 0.112 0.000 0.819 528 A HN 0.722 nan 8.150 nan 0.000 0.442 529 D N -2.110 118.263 120.400 -0.044 0.000 2.476 529 D HA 0.576 5.216 4.640 0.000 0.000 0.251 529 D C 0.582 176.789 176.300 -0.156 0.000 1.291 529 D CA 0.214 54.140 54.000 -0.124 0.000 0.939 529 D CB 1.409 42.075 40.800 -0.224 0.000 1.221 529 D HN 0.070 nan 8.370 nan 0.000 0.567 530 A N 4.181 126.855 122.820 -0.244 0.000 2.019 530 A HA -0.148 4.172 4.320 0.000 0.000 0.219 530 A C 1.758 179.160 177.584 -0.302 0.000 1.164 530 A CA 1.194 53.004 52.037 -0.379 0.000 0.644 530 A CB -0.145 18.316 19.000 -0.898 0.000 0.805 530 A HN 0.573 nan 8.150 nan 0.000 0.449 531 K N -0.911 119.342 120.400 -0.245 0.000 2.365 531 K HA 0.026 4.346 4.320 0.000 0.000 0.199 531 K C 0.150 176.596 176.600 -0.256 0.000 1.045 531 K CA 0.644 56.818 56.287 -0.187 0.000 0.962 531 K CB 0.104 32.528 32.500 -0.126 0.000 0.759 531 K HN 0.326 nan 8.250 nan 0.000 0.469 532 R N 1.099 121.382 120.500 -0.363 0.000 2.644 532 R HA 0.129 4.469 4.340 0.000 0.000 0.271 532 R C -2.636 173.274 176.300 -0.650 0.000 1.687 532 R CA -1.123 54.474 56.100 -0.838 0.000 1.655 532 R CB 1.161 31.240 30.300 -0.367 0.000 1.285 532 R HN -0.061 nan 8.270 nan 0.000 0.643 533 P HA 0.007 nan 4.420 nan 0.000 0.220 533 P C 0.886 178.165 177.300 -0.034 0.000 1.806 533 P CA 0.031 63.035 63.100 -0.160 0.000 0.976 533 P CB 0.797 32.445 31.700 -0.085 0.000 1.952 534 V N 2.197 122.089 119.914 -0.037 0.000 2.594 534 V HA -0.248 3.872 4.120 0.000 0.000 0.253 534 V C 1.930 177.981 176.094 -0.072 0.000 1.069 534 V CA 2.090 64.406 62.300 0.027 0.000 1.082 534 V CB -0.617 31.143 31.823 -0.105 0.000 0.680 534 V HN 0.163 nan 8.190 nan 0.000 0.469 535 E N 0.291 120.505 120.200 0.025 0.000 2.110 535 E HA -0.158 4.192 4.350 0.000 0.000 0.193 535 E C 1.943 178.643 176.600 0.166 0.000 0.988 535 E CA 1.808 58.321 56.400 0.188 0.000 0.804 535 E CB -0.302 29.588 29.700 0.317 0.000 0.745 535 E HN 0.676 nan 8.360 nan 0.000 0.458 536 I N 0.389 121.012 120.570 0.088 0.000 2.252 536 I HA -0.247 3.923 4.170 0.000 0.000 0.245 536 I C 2.032 178.159 176.117 0.016 0.000 1.102 536 I CA 0.880 62.226 61.300 0.077 0.000 1.385 536 I CB -0.172 37.864 38.000 0.060 0.000 1.064 536 I HN 0.105 nan 8.210 nan 0.000 0.414 537 L N 0.132 121.329 121.223 -0.043 0.000 2.083 537 L HA -0.212 4.128 4.340 0.000 0.000 0.209 537 L C 2.743 179.497 176.870 -0.193 0.000 1.083 537 L CA 1.383 56.093 54.840 -0.217 0.000 0.752 537 L CB -0.632 41.355 42.059 -0.120 0.000 0.899 537 L HN 0.194 nan 8.230 nan 0.000 0.433 538 R N -0.693 119.696 120.500 -0.185 0.000 2.091 538 R HA -0.141 4.199 4.340 0.000 0.000 0.238 538 R C 2.317 178.651 176.300 0.058 0.000 1.136 538 R CA 1.946 57.902 56.100 -0.239 0.000 0.959 538 R CB -0.638 29.110 30.300 -0.920 0.000 0.856 538 R HN 0.307 nan 8.270 nan 0.000 0.437 539 T N 0.494 115.131 114.554 0.138 0.000 2.770 539 T HA -0.066 4.284 4.350 0.000 0.000 0.263 539 T C 1.990 176.840 174.700 0.250 0.000 1.039 539 T CA 1.172 63.423 62.100 0.251 0.000 1.142 539 T CB -0.092 68.984 68.868 0.347 0.000 0.868 539 T HN -0.022 nan 8.240 nan 0.000 0.435 540 V N 1.142 121.164 119.914 0.181 0.000 2.287 540 V HA -0.230 3.890 4.120 0.000 0.000 0.248 540 V C 2.152 178.367 176.094 0.202 0.000 1.053 540 V CA 1.841 64.264 62.300 0.205 0.000 1.027 540 V CB -0.731 31.101 31.823 0.015 0.000 0.646 540 V HN 0.656 nan 8.190 nan 0.000 0.447 541 H N 0.244 119.362 119.070 0.081 0.000 2.421 541 H HA -0.126 4.430 4.556 0.000 0.000 0.298 541 H C 2.473 177.664 175.328 -0.229 0.000 1.087 541 H CA 1.264 57.273 56.048 -0.065 0.000 1.330 541 H CB -0.006 29.637 29.762 -0.197 0.000 1.388 541 H HN 0.598 nan 8.280 nan 0.000 0.526 542 S N 0.420 116.070 115.700 -0.084 0.000 2.442 542 S HA -0.173 4.297 4.470 0.000 0.000 0.236 542 S C 1.534 176.040 174.600 -0.156 0.000 1.007 542 S CA 0.964 59.098 58.200 -0.110 0.000 0.965 542 S CB -0.493 62.688 63.200 -0.031 0.000 0.773 542 S HN 0.280 nan 8.310 nan 0.000 0.504 543 F N 1.821 121.791 119.950 0.033 0.000 2.780 543 F HA 0.243 4.770 4.527 0.000 0.000 0.299 543 F C 0.921 176.696 175.800 -0.042 0.000 1.146 543 F CA 0.175 58.186 58.000 0.019 0.000 1.428 543 F CB -0.506 38.528 39.000 0.058 0.000 1.115 543 F HN 0.152 nan 8.300 nan 0.000 0.583 544 D N 0.333 120.768 120.400 0.058 0.000 2.828 544 D HA -0.149 4.491 4.640 0.000 0.000 0.241 544 D C -2.603 173.754 176.300 0.095 0.000 1.142 544 D CA -0.145 53.803 54.000 -0.086 0.000 0.755 544 D CB -0.513 40.008 40.800 -0.465 0.000 1.014 544 D HN 0.086 nan 8.370 nan 0.000 0.420 545 P HA 0.144 nan 4.420 nan 0.000 0.268 545 P C -0.191 177.195 177.300 0.145 0.000 1.205 545 P CA -0.517 62.679 63.100 0.161 0.000 0.771 545 P CB 1.160 32.960 31.700 0.167 0.000 0.858 546 C N 5.652 125.034 119.300 0.137 0.000 2.547 546 C HA 0.333 4.793 4.460 0.000 0.000 0.327 546 C C 1.301 176.377 174.990 0.143 0.000 1.076 546 C CA -0.495 58.604 59.018 0.135 0.000 1.390 546 C CB -1.012 26.814 27.740 0.143 0.000 1.918 546 C HN 0.470 nan 8.230 nan 0.000 0.438 547 I N 3.876 124.522 120.570 0.127 0.000 2.716 547 I HA 0.050 4.220 4.170 0.000 0.000 0.259 547 I C 2.532 178.736 176.117 0.146 0.000 1.172 547 I CA 1.431 62.818 61.300 0.144 0.000 1.478 547 I CB -1.558 36.532 38.000 0.150 0.000 1.104 547 I HN 0.769 nan 8.210 nan 0.000 0.439 548 A N 0.494 123.386 122.820 0.120 0.000 1.908 548 A HA -0.238 4.082 4.320 0.000 0.000 0.218 548 A C 2.620 180.291 177.584 0.145 0.000 1.181 548 A CA 1.955 54.056 52.037 0.107 0.000 0.627 548 A CB -1.211 17.839 19.000 0.083 0.000 0.818 548 A HN 0.465 nan 8.150 nan 0.000 0.445 549 C N -1.168 118.244 119.300 0.186 0.000 2.413 549 C HA -0.037 4.423 4.460 0.000 0.000 0.277 549 C C 3.052 178.260 174.990 0.363 0.000 1.228 549 C CA 0.952 60.134 59.018 0.274 0.000 1.731 549 C CB -1.595 26.325 27.740 0.300 0.000 2.042 549 C HN 0.710 nan 8.230 nan 0.000 0.468 550 G N -0.584 108.374 108.800 0.264 0.000 2.422 550 G HA2 -0.128 3.832 3.960 0.000 0.000 0.218 550 G HA3 -0.128 3.832 3.960 0.000 0.000 0.218 550 G C 1.566 176.560 174.900 0.157 0.000 1.146 550 G CA 1.535 46.778 45.100 0.238 0.000 0.769 550 G HN 0.444 nan 8.290 nan 0.000 0.547 551 V N 1.240 121.196 119.914 0.069 0.000 2.672 551 V HA 0.128 4.248 4.120 0.000 0.000 0.242 551 V C 1.153 176.917 176.094 -0.550 0.000 1.059 551 V CA 0.667 62.907 62.300 -0.100 0.000 1.081 551 V CB -0.681 31.224 31.823 0.136 0.000 0.752 551 V HN 0.759 nan 8.190 nan 0.000 0.472 552 H N 0.000 119.083 119.070 0.022 0.000 2.539 552 H HA 0.000 4.556 4.556 0.000 0.000 0.296 552 H CA 0.000 55.994 56.048 -0.090 0.000 1.023 552 H CB 0.000 29.712 29.762 -0.083 0.000 1.292 552 H HN 0.000 nan 8.280 nan 0.000 0.496