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 3o4f_1_C DATA FIRST_RESID 4 DATA SEQUENCE KKQWHETLHD QFGQYFAVDN VLYHEKTDHQ DLIIFENAAF GRVMALDGVV DATA SEQUENCE QTTERDEFIY HEMMTHVPLL AHGHAKHVLI IGGGDGAMLR EVTRHKNVES DATA SEQUENCE ITMVEIDAGV VSFCRQYLPN HNAGSYDDPR FKLVIDDGVN FVNQTSQTFD DATA SEQUENCE VIISDCTDPI GPGESLFTSA FYEGCKRCLN PGGIFVAQNG VCFLQQEEAI DATA SEQUENCE DSHRKLSHYF SDVGFYQAAI PTYYGGIMTF AWATDNDALR HLSTEIIQAR DATA SEQUENCE FLASGLKCRY YNPAIHTAAF ALPQYLQDAL ASQP 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.633 176.600 0.055 0.000 0.988 4 K CA 0.000 56.322 56.287 0.059 0.000 0.838 4 K CB 0.000 32.546 32.500 0.076 0.000 1.064 5 K N 1.540 121.978 120.400 0.063 0.000 2.571 5 K HA 0.403 4.727 4.320 0.006 0.000 0.252 5 K C -1.384 175.261 176.600 0.076 0.000 0.956 5 K CA -0.589 55.733 56.287 0.058 0.000 0.822 5 K CB 2.021 34.546 32.500 0.042 0.000 1.286 5 K HN 0.495 nan 8.250 nan 0.000 0.439 6 Q N 1.949 121.807 119.800 0.097 0.000 2.299 6 Q HA 0.229 4.572 4.340 0.006 0.000 0.246 6 Q C -1.133 174.972 176.000 0.176 0.000 0.935 6 Q CA -0.010 55.871 55.803 0.130 0.000 0.887 6 Q CB 0.984 29.755 28.738 0.056 0.000 1.223 6 Q HN 0.629 nan 8.270 nan 0.000 0.439 7 W N 2.127 123.411 121.300 -0.027 0.000 2.683 7 W HA 0.330 4.993 4.660 0.005 0.000 0.329 7 W C -1.119 175.451 176.519 0.086 0.000 1.037 7 W CA -0.462 56.879 57.345 -0.007 0.000 1.232 7 W CB 1.011 30.292 29.460 -0.299 0.000 1.390 7 W HN 0.599 nan 8.180 nan 0.000 0.465 8 H N 2.789 121.508 119.070 -0.586 0.000 2.457 8 H HA 0.234 4.794 4.556 0.006 0.000 0.335 8 H C -0.349 174.401 175.328 -0.963 0.000 1.115 8 H CA -0.685 55.088 56.048 -0.458 0.000 1.219 8 H CB 1.724 31.280 29.762 -0.343 0.000 1.471 8 H HN 0.448 nan 8.280 nan 0.000 0.491 9 E N 1.004 121.021 120.200 -0.305 0.000 2.373 9 E HA 0.089 4.442 4.350 0.006 0.000 0.267 9 E C -0.146 176.324 176.600 -0.217 0.000 1.032 9 E CA -0.051 56.233 56.400 -0.193 0.000 0.889 9 E CB 0.629 30.415 29.700 0.143 0.000 0.984 9 E HN 0.715 nan 8.360 nan 0.000 0.425 10 T N 4.889 119.325 114.554 -0.196 0.000 3.132 10 T HA 0.024 4.377 4.350 0.006 0.000 0.274 10 T C 1.123 175.703 174.700 -0.201 0.000 1.011 10 T CA -0.430 61.555 62.100 -0.191 0.000 0.899 10 T CB 0.118 68.885 68.868 -0.168 0.000 1.089 10 T HN 0.359 nan 8.240 nan 0.000 0.543 11 L N 1.889 122.967 121.223 -0.242 0.000 2.013 11 L HA 0.017 4.360 4.340 0.006 0.000 0.212 11 L C 0.226 176.765 176.870 -0.551 0.000 1.073 11 L CA 1.869 56.477 54.840 -0.385 0.000 0.753 11 L CB -0.534 41.242 42.059 -0.471 0.000 0.890 11 L HN 0.358 nan 8.230 nan 0.000 0.432 12 H N -1.425 117.468 119.070 -0.296 0.000 2.492 12 H HA 0.257 4.816 4.556 0.006 0.000 0.345 12 H C 0.371 175.486 175.328 -0.355 0.000 1.136 12 H CA -0.454 55.355 56.048 -0.398 0.000 1.202 12 H CB 1.020 30.277 29.762 -0.842 0.000 1.524 12 H HN -0.025 nan 8.280 nan 0.000 0.506 13 D N 0.525 120.865 120.400 -0.101 0.000 2.224 13 D HA -0.116 4.527 4.640 0.006 0.000 0.205 13 D C 1.353 177.614 176.300 -0.065 0.000 0.965 13 D CA 0.948 54.898 54.000 -0.083 0.000 0.852 13 D CB 0.313 41.091 40.800 -0.036 0.000 0.947 13 D HN 0.464 nan 8.370 nan 0.000 0.494 14 Q N -0.786 118.998 119.800 -0.027 0.000 2.402 14 Q HA 0.183 4.526 4.340 0.006 0.000 0.206 14 Q C -0.124 176.031 176.000 0.258 0.000 0.919 14 Q CA 0.233 56.121 55.803 0.142 0.000 0.923 14 Q CB 0.419 29.336 28.738 0.297 0.000 1.048 14 Q HN 0.411 nan 8.270 nan 0.000 0.515 15 F N -3.977 116.003 119.950 0.049 0.000 2.770 15 F HA 0.706 5.236 4.527 0.006 0.000 0.313 15 F C -0.391 175.401 175.800 -0.013 0.000 1.154 15 F CA -0.973 57.035 58.000 0.014 0.000 0.923 15 F CB 0.616 39.638 39.000 0.037 0.000 1.301 15 F HN -0.132 nan 8.300 nan 0.000 0.449 16 G N 0.326 109.099 108.800 -0.045 0.000 2.554 16 G HA2 0.546 4.509 3.960 0.006 0.000 0.306 16 G HA3 0.546 4.509 3.960 0.006 0.000 0.306 16 G C -2.543 172.163 174.900 -0.323 0.000 1.320 16 G CA -0.712 44.262 45.100 -0.210 0.000 0.800 16 G HN 1.042 nan 8.290 nan 0.000 0.481 17 Q N -1.095 118.543 119.800 -0.271 0.000 2.301 17 Q HA 0.755 5.099 4.340 0.006 0.000 0.267 17 Q C -1.395 174.460 176.000 -0.241 0.000 1.035 17 Q CA -0.977 54.635 55.803 -0.319 0.000 0.856 17 Q CB 2.386 30.939 28.738 -0.308 0.000 1.337 17 Q HN 0.926 nan 8.270 nan 0.000 0.450 18 Y N -0.795 119.185 120.300 -0.533 0.000 2.609 18 Y HA 0.818 5.372 4.550 0.006 0.000 0.342 18 Y C -1.838 173.671 175.900 -0.652 0.000 1.058 18 Y CA -1.580 56.216 58.100 -0.507 0.000 1.055 18 Y CB 1.606 39.658 38.460 -0.681 0.000 1.292 18 Y HN 0.550 nan 8.280 nan 0.000 0.476 19 F N 0.958 121.051 119.950 0.238 0.000 2.578 19 F HA 0.777 5.307 4.527 0.005 0.000 0.311 19 F C 0.078 176.030 175.800 0.255 0.000 1.094 19 F CA -1.286 56.856 58.000 0.235 0.000 0.923 19 F CB 2.049 41.300 39.000 0.418 0.000 1.230 19 F HN 0.880 nan 8.300 nan 0.000 0.450 20 A N 1.623 124.677 122.820 0.390 0.000 2.462 20 A HA 0.547 4.871 4.320 0.006 0.000 0.243 20 A C -0.566 177.174 177.584 0.260 0.000 1.076 20 A CA -0.318 51.882 52.037 0.271 0.000 0.773 20 A CB 0.187 19.313 19.000 0.210 0.000 1.010 20 A HN 0.572 nan 8.150 nan 0.000 0.493 21 V N 3.286 123.275 119.914 0.125 0.000 2.370 21 V HA 0.182 4.305 4.120 0.006 0.000 0.279 21 V C 0.202 176.362 176.094 0.111 0.000 1.029 21 V CA -0.296 62.048 62.300 0.073 0.000 0.870 21 V CB 1.321 33.063 31.823 -0.136 0.000 0.984 21 V HN 1.009 nan 8.190 nan 0.000 0.451 22 D N 3.140 123.630 120.400 0.150 0.000 2.271 22 D HA 0.067 4.711 4.640 0.006 0.000 0.206 22 D C 0.573 176.929 176.300 0.093 0.000 0.967 22 D CA 0.976 55.041 54.000 0.109 0.000 0.867 22 D CB 0.447 41.309 40.800 0.103 0.000 0.960 22 D HN 0.631 nan 8.370 nan 0.000 0.509 23 N N -0.561 118.207 118.700 0.114 0.000 2.864 23 N HA 0.022 4.766 4.740 0.006 0.000 0.247 23 N C -1.887 173.697 175.510 0.124 0.000 1.071 23 N CA -0.260 52.848 53.050 0.097 0.000 1.056 23 N CB 1.266 39.803 38.487 0.082 0.000 1.661 23 N HN -0.364 nan 8.380 nan 0.000 0.570 24 V N 5.046 125.018 119.914 0.097 0.000 2.408 24 V HA 0.227 4.351 4.120 0.006 0.000 0.267 24 V C 1.410 177.563 176.094 0.098 0.000 1.047 24 V CA -0.247 62.115 62.300 0.104 0.000 0.937 24 V CB 0.869 32.728 31.823 0.060 0.000 0.999 24 V HN 0.722 nan 8.190 nan 0.000 0.472 25 L N 4.850 126.135 121.223 0.103 0.000 2.209 25 L HA 0.204 4.548 4.340 0.006 0.000 0.207 25 L C 0.254 177.194 176.870 0.118 0.000 1.094 25 L CA 0.976 55.889 54.840 0.121 0.000 0.790 25 L CB 0.034 42.171 42.059 0.130 0.000 0.932 25 L HN 0.661 nan 8.230 nan 0.000 0.447 26 Y N -0.919 119.319 120.300 -0.104 0.000 2.521 26 Y HA 0.405 4.958 4.550 0.006 0.000 0.332 26 Y C -1.235 174.684 175.900 0.032 0.000 1.121 26 Y CA -1.087 56.932 58.100 -0.135 0.000 1.037 26 Y CB 1.274 39.420 38.460 -0.524 0.000 1.330 26 Y HN -0.097 nan 8.280 nan 0.000 0.452 27 H N 3.972 122.742 119.070 -0.501 0.000 3.224 27 H HA 0.339 4.899 4.556 0.006 0.000 0.331 27 H C -1.871 173.224 175.328 -0.390 0.000 1.002 27 H CA -0.662 55.248 56.048 -0.230 0.000 1.473 27 H CB 1.443 31.156 29.762 -0.082 0.000 1.830 27 H HN 0.660 nan 8.280 nan 0.000 0.485 28 E N 3.752 123.954 120.200 0.004 0.000 2.216 28 E HA 0.386 4.739 4.350 0.006 0.000 0.260 28 E C -1.259 175.353 176.600 0.019 0.000 0.880 28 E CA -0.555 55.804 56.400 -0.068 0.000 0.765 28 E CB 1.205 30.992 29.700 0.146 0.000 1.174 28 E HN 0.633 nan 8.360 nan 0.000 0.417 29 K N 2.832 123.179 120.400 -0.088 0.000 2.954 29 K HA 0.365 4.689 4.320 0.006 0.000 0.171 29 K C 0.045 176.631 176.600 -0.024 0.000 1.079 29 K CA -0.168 56.089 56.287 -0.049 0.000 0.908 29 K CB -0.106 32.301 32.500 -0.155 0.000 1.142 29 K HN 0.672 nan 8.250 nan 0.000 0.613 30 T N -2.411 112.150 114.554 0.011 0.000 2.856 30 T HA 0.102 4.456 4.350 0.006 0.000 0.306 30 T C 0.702 175.432 174.700 0.050 0.000 1.062 30 T CA 0.487 62.603 62.100 0.026 0.000 1.083 30 T CB 0.817 69.709 68.868 0.039 0.000 0.984 30 T HN 0.399 nan 8.240 nan 0.000 0.542 31 D N -0.613 119.816 120.400 0.047 0.000 2.144 31 D HA -0.153 4.490 4.640 0.006 0.000 0.199 31 D C 1.825 178.164 176.300 0.065 0.000 0.984 31 D CA 1.065 55.088 54.000 0.037 0.000 0.834 31 D CB -0.147 40.665 40.800 0.021 0.000 0.955 31 D HN 0.732 nan 8.370 nan 0.000 0.465 32 H N 0.650 119.716 119.070 -0.007 0.000 2.353 32 H HA -0.044 4.515 4.556 0.005 0.000 0.300 32 H C 0.407 175.734 175.328 -0.001 0.000 1.090 32 H CA 1.367 57.411 56.048 -0.005 0.000 1.327 32 H CB 0.321 30.079 29.762 -0.007 0.000 1.383 32 H HN 0.332 nan 8.280 nan 0.000 0.508 33 Q N -0.185 119.756 119.800 0.235 0.000 2.575 33 Q HA 0.297 4.640 4.340 0.006 0.000 0.290 33 Q C -1.935 174.129 176.000 0.106 0.000 0.963 33 Q CA -1.051 54.849 55.803 0.163 0.000 0.783 33 Q CB 2.090 30.941 28.738 0.188 0.000 1.467 33 Q HN 0.060 nan 8.270 nan 0.000 0.402 34 D N 1.238 121.706 120.400 0.114 0.000 2.505 34 D HA 0.595 5.238 4.640 0.006 0.000 0.249 34 D C -1.871 174.534 176.300 0.175 0.000 1.082 34 D CA -0.495 53.597 54.000 0.153 0.000 0.839 34 D CB 1.937 42.849 40.800 0.186 0.000 1.317 34 D HN 0.563 nan 8.370 nan 0.000 0.497 35 L N 4.772 126.122 121.223 0.213 0.000 2.438 35 L HA 0.690 5.034 4.340 0.006 0.000 0.270 35 L C -1.699 175.349 176.870 0.297 0.000 0.972 35 L CA -0.596 54.349 54.840 0.175 0.000 0.831 35 L CB 1.576 43.658 42.059 0.038 0.000 1.273 35 L HN 0.563 nan 8.230 nan 0.000 0.405 36 I N 4.980 125.653 120.570 0.172 0.000 2.769 36 I HA 0.597 4.770 4.170 0.006 0.000 0.298 36 I C -1.556 174.568 176.117 0.012 0.000 1.128 36 I CA -0.535 60.823 61.300 0.096 0.000 1.031 36 I CB 2.012 39.931 38.000 -0.134 0.000 1.235 36 I HN 0.588 nan 8.210 nan 0.000 0.423 37 I N 7.672 128.259 120.570 0.030 0.000 2.512 37 I HA 0.419 4.593 4.170 0.006 0.000 0.287 37 I C -1.254 174.840 176.117 -0.038 0.000 1.069 37 I CA -0.524 60.707 61.300 -0.115 0.000 1.056 37 I CB 1.611 39.520 38.000 -0.152 0.000 1.229 37 I HN 0.436 nan 8.210 nan 0.000 0.429 38 F N 3.470 123.284 119.950 -0.227 0.000 2.629 38 F HA 0.680 5.210 4.527 0.006 0.000 0.316 38 F C -0.797 174.920 175.800 -0.139 0.000 1.081 38 F CA -0.986 56.912 58.000 -0.170 0.000 0.954 38 F CB 1.146 40.021 39.000 -0.209 0.000 1.337 38 F HN 0.258 nan 8.300 nan 0.000 0.474 39 E N 1.785 122.040 120.200 0.092 0.000 2.216 39 E HA 0.250 4.603 4.350 0.006 0.000 0.279 39 E C -1.211 175.487 176.600 0.164 0.000 0.997 39 E CA -0.891 55.521 56.400 0.020 0.000 0.817 39 E CB 1.859 31.586 29.700 0.046 0.000 1.096 39 E HN 0.646 nan 8.360 nan 0.000 0.393 40 N N 1.112 119.862 118.700 0.084 0.000 2.238 40 N HA 0.211 4.954 4.740 0.006 0.000 0.302 40 N C 0.177 175.755 175.510 0.114 0.000 1.072 40 N CA -0.212 52.953 53.050 0.191 0.000 0.792 40 N CB 1.957 40.604 38.487 0.266 0.000 1.425 40 N HN 0.442 nan 8.380 nan 0.000 0.478 41 A N 3.060 125.947 122.820 0.112 0.000 1.940 41 A HA -0.082 4.241 4.320 0.006 0.000 0.219 41 A C 1.932 179.512 177.584 -0.005 0.000 1.176 41 A CA 2.288 54.355 52.037 0.050 0.000 0.631 41 A CB -0.731 18.299 19.000 0.050 0.000 0.814 41 A HN 0.792 nan 8.150 nan 0.000 0.446 42 A N -1.711 121.096 122.820 -0.022 0.000 1.861 42 A HA 0.298 4.621 4.320 0.006 0.000 0.212 42 A C 1.504 178.882 177.584 -0.343 0.000 1.199 42 A CA 1.149 53.035 52.037 -0.251 0.000 0.613 42 A CB -0.357 18.409 19.000 -0.390 0.000 0.846 42 A HN 0.451 nan 8.150 nan 0.000 0.446 43 F N -0.276 119.699 119.950 0.042 0.000 2.639 43 F HA 0.417 4.947 4.527 0.005 0.000 0.302 43 F C 1.696 177.447 175.800 -0.081 0.000 1.097 43 F CA 0.219 58.211 58.000 -0.014 0.000 1.294 43 F CB -0.001 38.976 39.000 -0.038 0.000 1.027 43 F HN 0.492 nan 8.300 nan 0.000 0.550 44 G N 1.141 109.968 108.800 0.045 0.000 2.574 44 G HA2 -0.332 3.632 3.960 0.006 0.000 0.286 44 G HA3 -0.332 3.632 3.960 0.006 0.000 0.286 44 G C 0.161 175.000 174.900 -0.102 0.000 1.212 44 G CA -0.489 44.605 45.100 -0.010 0.000 0.979 44 G HN 0.288 nan 8.290 nan 0.000 0.557 45 R N -0.614 119.818 120.500 -0.114 0.000 2.491 45 R HA 0.483 4.826 4.340 0.006 0.000 0.283 45 R C -0.356 175.722 176.300 -0.370 0.000 1.072 45 R CA -0.184 55.781 56.100 -0.226 0.000 1.048 45 R CB 1.172 31.398 30.300 -0.123 0.000 0.983 45 R HN 0.392 nan 8.270 nan 0.000 0.450 46 V N 4.959 124.448 119.914 -0.709 0.000 2.483 46 V HA 0.292 4.416 4.120 0.006 0.000 0.297 46 V C -0.287 175.353 176.094 -0.758 0.000 1.027 46 V CA -0.669 61.102 62.300 -0.881 0.000 0.855 46 V CB 1.664 32.559 31.823 -1.546 0.000 0.995 46 V HN 0.733 nan 8.190 nan 0.000 0.424 47 M N 4.627 123.954 119.600 -0.456 0.000 2.300 47 M HA 0.830 5.314 4.480 0.006 0.000 0.348 47 M C -0.383 175.766 176.300 -0.252 0.000 1.151 47 M CA -0.236 54.886 55.300 -0.297 0.000 1.046 47 M CB 1.424 33.921 32.600 -0.171 0.000 1.647 47 M HN 0.774 nan 8.290 nan 0.000 0.451 48 A N 4.793 127.506 122.820 -0.177 0.000 2.455 48 A HA 0.761 5.085 4.320 0.006 0.000 0.300 48 A C -2.182 175.450 177.584 0.080 0.000 1.040 48 A CA -0.666 51.346 52.037 -0.042 0.000 0.697 48 A CB 1.620 20.533 19.000 -0.146 0.000 1.265 48 A HN 0.781 nan 8.150 nan 0.000 0.407 49 L N 1.793 123.085 121.223 0.116 0.000 2.376 49 L HA 0.612 4.956 4.340 0.006 0.000 0.275 49 L C -0.478 176.469 176.870 0.128 0.000 0.987 49 L CA 0.205 55.107 54.840 0.102 0.000 0.828 49 L CB 1.011 43.094 42.059 0.041 0.000 1.249 49 L HN 0.807 nan 8.230 nan 0.000 0.409 50 D N 4.636 125.122 120.400 0.142 0.000 2.708 50 D HA -0.202 4.441 4.640 0.006 0.000 0.236 50 D C 1.067 177.438 176.300 0.119 0.000 1.146 50 D CA 1.504 55.573 54.000 0.115 0.000 0.662 50 D CB -0.951 39.889 40.800 0.067 0.000 1.059 50 D HN 1.284 nan 8.370 nan 0.000 0.428 51 G N -2.084 106.850 108.800 0.223 0.000 2.159 51 G HA2 -0.294 3.670 3.960 0.006 0.000 0.256 51 G HA3 -0.294 3.670 3.960 0.006 0.000 0.256 51 G C 0.285 175.327 174.900 0.236 0.000 0.977 51 G CA 0.296 45.514 45.100 0.197 0.000 0.652 51 G HN 0.603 nan 8.290 nan 0.000 0.531 52 V N 1.228 121.293 119.914 0.250 0.000 2.409 52 V HA 0.525 4.648 4.120 0.006 0.000 0.291 52 V C 0.783 177.015 176.094 0.230 0.000 1.020 52 V CA -0.871 61.542 62.300 0.188 0.000 0.848 52 V CB 1.894 33.748 31.823 0.052 0.000 0.990 52 V HN 0.248 nan 8.190 nan 0.000 0.430 53 V N 6.007 126.085 119.914 0.273 0.000 2.529 53 V HA 0.060 4.183 4.120 0.006 0.000 0.292 53 V C 1.083 177.261 176.094 0.140 0.000 1.028 53 V CA 0.218 62.619 62.300 0.169 0.000 1.074 53 V CB 1.114 33.040 31.823 0.172 0.000 0.958 53 V HN 0.929 nan 8.190 nan 0.000 0.481 54 Q N 2.362 122.193 119.800 0.051 0.000 2.200 54 Q HA 0.170 4.513 4.340 0.006 0.000 0.197 54 Q C 0.962 176.997 176.000 0.058 0.000 0.953 54 Q CA 0.832 56.669 55.803 0.056 0.000 0.851 54 Q CB 0.537 29.277 28.738 0.003 0.000 0.938 54 Q HN 0.800 nan 8.270 nan 0.000 0.488 55 T N -0.818 113.712 114.554 -0.040 0.000 2.749 55 T HA 0.429 4.783 4.350 0.006 0.000 0.310 55 T C -1.626 173.005 174.700 -0.115 0.000 1.496 55 T CA -0.322 61.754 62.100 -0.040 0.000 1.006 55 T CB 1.930 70.879 68.868 0.134 0.000 1.457 55 T HN -0.049 nan 8.240 nan 0.000 0.497 56 T N 1.662 116.186 114.554 -0.049 0.000 2.952 56 T HA 0.337 4.691 4.350 0.006 0.000 0.305 56 T C 0.779 175.521 174.700 0.070 0.000 1.064 56 T CA -0.565 61.480 62.100 -0.092 0.000 1.008 56 T CB 2.012 70.765 68.868 -0.192 0.000 1.078 56 T HN 0.753 nan 8.240 nan 0.000 0.459 57 E N 2.111 122.361 120.200 0.083 0.000 2.058 57 E HA -0.157 4.197 4.350 0.006 0.000 0.194 57 E C 1.951 178.600 176.600 0.081 0.000 0.997 57 E CA 1.141 57.602 56.400 0.102 0.000 0.801 57 E CB 0.150 29.887 29.700 0.061 0.000 0.746 57 E HN 0.358 nan 8.360 nan 0.000 0.450 58 R N 0.121 120.704 120.500 0.139 0.000 2.200 58 R HA -0.089 4.254 4.340 0.006 0.000 0.208 58 R C 0.984 177.485 176.300 0.334 0.000 1.033 58 R CA 1.482 57.698 56.100 0.193 0.000 1.000 58 R CB 0.219 30.620 30.300 0.168 0.000 0.906 58 R HN 0.272 nan 8.270 nan 0.000 0.462 59 D N -0.884 119.675 120.400 0.264 0.000 2.500 59 D HA -0.086 4.557 4.640 0.006 0.000 0.217 59 D C 1.081 177.340 176.300 -0.068 0.000 1.159 59 D CA 0.136 54.214 54.000 0.130 0.000 0.828 59 D CB 0.076 40.916 40.800 0.067 0.000 1.039 59 D HN 0.209 nan 8.370 nan 0.000 0.512 60 E N 1.253 121.485 120.200 0.053 0.000 2.171 60 E HA -0.231 4.123 4.350 0.006 0.000 0.197 60 E C 1.919 178.650 176.600 0.219 0.000 0.997 60 E CA 1.427 57.897 56.400 0.116 0.000 0.810 60 E CB -1.504 28.278 29.700 0.137 0.000 0.738 60 E HN 0.443 nan 8.360 nan 0.000 0.467 61 F N 0.962 120.968 119.950 0.094 0.000 2.154 61 F HA -0.125 4.405 4.527 0.006 0.000 0.301 61 F C 1.954 177.808 175.800 0.090 0.000 1.087 61 F CA 1.063 59.126 58.000 0.106 0.000 1.274 61 F CB -0.730 38.318 39.000 0.080 0.000 1.009 61 F HN -0.019 nan 8.300 nan 0.000 0.485 62 I N -0.591 119.456 120.570 -0.872 0.000 2.179 62 I HA -0.282 3.891 4.170 0.006 0.000 0.242 62 I C 2.544 178.441 176.117 -0.366 0.000 1.088 62 I CA 1.959 62.782 61.300 -0.794 0.000 1.357 62 I CB -0.815 36.562 38.000 -1.038 0.000 1.051 62 I HN 0.247 nan 8.210 nan 0.000 0.409 63 Y N 1.359 121.448 120.300 -0.352 0.000 2.097 63 Y HA -0.329 4.224 4.550 0.006 0.000 0.282 63 Y C 2.640 178.367 175.900 -0.288 0.000 1.152 63 Y CA 2.067 60.017 58.100 -0.250 0.000 1.136 63 Y CB -0.499 37.792 38.460 -0.282 0.000 0.975 63 Y HN 0.205 nan 8.280 nan 0.000 0.498 64 H N -0.681 118.377 119.070 -0.020 0.000 2.436 64 H HA -0.032 4.528 4.556 0.006 0.000 0.294 64 H C 2.085 177.279 175.328 -0.224 0.000 1.048 64 H CA 1.374 57.342 56.048 -0.133 0.000 1.353 64 H CB 0.016 29.784 29.762 0.010 0.000 1.414 64 H HN 0.441 nan 8.280 nan 0.000 0.536 65 E N 0.203 120.402 120.200 -0.002 0.000 2.031 65 E HA -0.165 4.188 4.350 0.006 0.000 0.193 65 E C 1.734 178.267 176.600 -0.111 0.000 0.994 65 E CA 1.075 57.472 56.400 -0.004 0.000 0.800 65 E CB 0.066 29.957 29.700 0.317 0.000 0.752 65 E HN 0.363 nan 8.360 nan 0.000 0.447 66 M N -0.340 119.184 119.600 -0.127 0.000 2.319 66 M HA -0.051 4.432 4.480 0.006 0.000 0.265 66 M C 2.185 178.271 176.300 -0.357 0.000 1.068 66 M CA 1.154 56.364 55.300 -0.150 0.000 1.118 66 M CB -0.464 31.996 32.600 -0.234 0.000 1.395 66 M HN 0.171 nan 8.290 nan 0.000 0.435 67 M N -1.002 118.268 119.600 -0.550 0.000 2.419 67 M HA -0.110 4.373 4.480 0.006 0.000 0.264 67 M C 1.979 178.089 176.300 -0.317 0.000 1.082 67 M CA 1.076 56.044 55.300 -0.552 0.000 1.119 67 M CB 0.093 32.266 32.600 -0.712 0.000 1.398 67 M HN 0.242 nan 8.290 nan 0.000 0.453 68 T N -1.790 112.554 114.554 -0.351 0.000 3.045 68 T HA 0.007 4.361 4.350 0.006 0.000 0.239 68 T C 1.601 176.117 174.700 -0.307 0.000 1.008 68 T CA 0.526 62.408 62.100 -0.364 0.000 1.143 68 T CB -0.081 68.499 68.868 -0.481 0.000 0.894 68 T HN 0.365 nan 8.240 nan 0.000 0.451 69 H N 0.632 119.610 119.070 -0.153 0.000 2.436 69 H HA 0.226 4.785 4.556 0.005 0.000 0.294 69 H C 2.427 177.688 175.328 -0.112 0.000 1.048 69 H CA 0.912 56.822 56.048 -0.230 0.000 1.353 69 H CB -0.590 28.770 29.762 -0.669 0.000 1.414 69 H HN 0.207 nan 8.280 nan 0.000 0.536 70 V N 2.490 122.430 119.914 0.044 0.000 2.255 70 V HA -0.188 3.935 4.120 0.006 0.000 0.247 70 V C -0.299 175.891 176.094 0.161 0.000 1.051 70 V CA 2.384 64.681 62.300 -0.006 0.000 1.018 70 V CB -1.246 30.229 31.823 -0.581 0.000 0.641 70 V HN 0.401 nan 8.190 nan 0.000 0.445 71 P HA -0.084 nan 4.420 nan 0.000 0.217 71 P C 1.908 179.268 177.300 0.100 0.000 1.154 71 P CA 1.149 64.339 63.100 0.151 0.000 0.841 71 P CB -0.043 31.624 31.700 -0.054 0.000 0.788 72 L N -0.682 120.535 121.223 -0.010 0.000 2.042 72 L HA -0.129 4.214 4.340 0.006 0.000 0.210 72 L C 2.686 179.591 176.870 0.059 0.000 1.076 72 L CA 1.769 56.551 54.840 -0.096 0.000 0.749 72 L CB -1.626 40.186 42.059 -0.412 0.000 0.893 72 L HN -0.108 nan 8.230 nan 0.000 0.432 73 L N -1.954 119.379 121.223 0.183 0.000 2.418 73 L HA -0.011 4.333 4.340 0.006 0.000 0.218 73 L C 2.421 179.413 176.870 0.203 0.000 1.125 73 L CA 0.569 55.538 54.840 0.214 0.000 0.835 73 L CB -0.521 41.702 42.059 0.274 0.000 0.953 73 L HN 0.222 nan 8.230 nan 0.000 0.454 74 A N -1.281 121.731 122.820 0.321 0.000 1.874 74 A HA -0.124 4.200 4.320 0.006 0.000 0.214 74 A C 1.280 178.979 177.584 0.192 0.000 1.189 74 A CA 0.458 52.687 52.037 0.321 0.000 0.615 74 A CB -0.522 18.818 19.000 0.567 0.000 0.830 74 A HN 0.305 nan 8.150 nan 0.000 0.443 75 H N -0.016 119.107 119.070 0.090 0.000 2.972 75 H HA 0.150 4.709 4.556 0.006 0.000 0.343 75 H C 1.446 176.705 175.328 -0.114 0.000 1.054 75 H CA 0.859 56.903 56.048 -0.006 0.000 1.412 75 H CB 1.009 30.754 29.762 -0.028 0.000 1.385 75 H HN 0.151 nan 8.280 nan 0.000 0.600 76 G N 3.239 111.869 108.800 -0.282 0.000 2.426 76 G HA2 -0.090 3.873 3.960 0.006 0.000 0.214 76 G HA3 -0.090 3.873 3.960 0.006 0.000 0.214 76 G C 0.274 174.854 174.900 -0.534 0.000 1.156 76 G CA 0.140 44.815 45.100 -0.708 0.000 0.802 76 G HN 0.777 nan 8.290 nan 0.000 0.534 77 H N -0.174 119.116 119.070 0.368 0.000 2.616 77 H HA 0.490 5.050 4.556 0.006 0.000 0.229 77 H C -0.101 175.339 175.328 0.187 0.000 1.418 77 H CA -0.737 55.446 56.048 0.225 0.000 1.248 77 H CB 0.072 29.922 29.762 0.147 0.000 1.822 77 H HN 0.258 nan 8.280 nan 0.000 0.522 78 A N 1.608 124.457 122.820 0.047 0.000 2.395 78 A HA 0.172 4.496 4.320 0.006 0.000 0.286 78 A C 1.048 178.546 177.584 -0.143 0.000 1.193 78 A CA -0.171 51.708 52.037 -0.263 0.000 0.852 78 A CB 0.354 19.138 19.000 -0.360 0.000 1.118 78 A HN 0.446 nan 8.150 nan 0.000 0.524 79 K N 0.713 120.997 120.400 -0.195 0.000 2.276 79 K HA 0.092 4.416 4.320 0.006 0.000 0.198 79 K C -0.222 176.077 176.600 -0.501 0.000 1.052 79 K CA 0.671 56.744 56.287 -0.357 0.000 0.984 79 K CB 0.214 32.430 32.500 -0.472 0.000 0.836 79 K HN 0.839 nan 8.250 nan 0.000 0.490 80 H N -0.061 119.039 119.070 0.049 0.000 2.609 80 H HA 0.347 4.906 4.556 0.006 0.000 0.344 80 H C -1.094 174.334 175.328 0.166 0.000 1.040 80 H CA -0.746 55.384 56.048 0.136 0.000 1.216 80 H CB 1.659 31.523 29.762 0.171 0.000 1.529 80 H HN -0.250 nan 8.280 nan 0.000 0.519 81 V N 3.937 123.987 119.914 0.227 0.000 2.680 81 V HA 0.251 4.375 4.120 0.006 0.000 0.309 81 V C -0.371 175.617 176.094 -0.178 0.000 1.052 81 V CA -0.865 61.444 62.300 0.015 0.000 0.908 81 V CB 2.680 34.471 31.823 -0.052 0.000 1.001 81 V HN 0.466 nan 8.190 nan 0.000 0.431 82 L N 5.754 126.676 121.223 -0.502 0.000 2.325 82 L HA 0.663 5.007 4.340 0.006 0.000 0.281 82 L C -0.714 175.928 176.870 -0.380 0.000 1.004 82 L CA 0.139 54.522 54.840 -0.762 0.000 0.823 82 L CB 1.187 42.346 42.059 -1.500 0.000 1.236 82 L HN 0.549 nan 8.230 nan 0.000 0.415 83 I N 6.356 126.786 120.570 -0.233 0.000 2.339 83 I HA 0.372 4.545 4.170 0.006 0.000 0.290 83 I C -0.457 175.614 176.117 -0.077 0.000 0.994 83 I CA -0.411 60.822 61.300 -0.112 0.000 1.191 83 I CB 1.439 39.424 38.000 -0.025 0.000 1.343 83 I HN 0.522 nan 8.210 nan 0.000 0.458 84 I N 5.540 126.093 120.570 -0.028 0.000 2.354 84 I HA 0.543 4.716 4.170 0.006 0.000 0.292 84 I C 0.878 177.034 176.117 0.064 0.000 0.989 84 I CA 0.094 61.415 61.300 0.034 0.000 1.188 84 I CB 1.430 39.518 38.000 0.148 0.000 1.342 84 I HN 0.882 nan 8.210 nan 0.000 0.457 85 G N 4.158 112.995 108.800 0.062 0.000 2.525 85 G HA2 0.013 3.976 3.960 0.006 0.000 0.248 85 G HA3 0.013 3.976 3.960 0.006 0.000 0.248 85 G C 0.566 175.527 174.900 0.102 0.000 1.238 85 G CA -0.047 45.099 45.100 0.077 0.000 0.926 85 G HN 1.677 nan 8.290 nan 0.000 0.574 86 G N -1.253 107.627 108.800 0.133 0.000 2.298 86 G HA2 0.190 4.154 3.960 0.006 0.000 0.287 86 G HA3 0.190 4.154 3.960 0.006 0.000 0.287 86 G C 1.836 176.824 174.900 0.147 0.000 1.075 86 G CA 1.121 46.317 45.100 0.160 0.000 0.960 86 G HN 2.378 nan 8.290 nan 0.000 0.502 87 G N 0.569 109.452 108.800 0.138 0.000 2.432 87 G HA2 -0.052 3.911 3.960 0.006 0.000 0.219 87 G HA3 -0.052 3.911 3.960 0.006 0.000 0.219 87 G C 1.330 176.334 174.900 0.172 0.000 1.135 87 G CA 1.549 46.740 45.100 0.151 0.000 0.767 87 G HN 0.812 nan 8.290 nan 0.000 0.550 88 D N -0.531 119.941 120.400 0.121 0.000 2.178 88 D HA 0.141 4.784 4.640 0.006 0.000 0.201 88 D C 1.958 178.301 176.300 0.072 0.000 0.980 88 D CA 1.323 55.362 54.000 0.065 0.000 0.842 88 D CB -0.614 40.184 40.800 -0.003 0.000 0.948 88 D HN 0.568 nan 8.370 nan 0.000 0.472 89 G N -0.435 108.372 108.800 0.010 0.000 2.176 89 G HA2 -0.279 3.685 3.960 0.006 0.000 0.253 89 G HA3 -0.279 3.685 3.960 0.006 0.000 0.253 89 G C 1.196 175.914 174.900 -0.304 0.000 0.979 89 G CA 0.620 45.567 45.100 -0.255 0.000 0.641 89 G HN 0.784 nan 8.290 nan 0.000 0.530 90 A N -0.594 122.061 122.820 -0.273 0.000 1.902 90 A HA 0.223 4.546 4.320 0.006 0.000 0.217 90 A C 2.267 179.590 177.584 -0.435 0.000 1.181 90 A CA 2.501 54.222 52.037 -0.527 0.000 0.623 90 A CB -0.333 17.933 19.000 -1.224 0.000 0.818 90 A HN 0.915 nan 8.150 nan 0.000 0.443 91 M N -0.931 118.515 119.600 -0.256 0.000 2.080 91 M HA -0.121 4.362 4.480 0.006 0.000 0.260 91 M C 1.924 178.143 176.300 -0.134 0.000 1.068 91 M CA 1.583 56.852 55.300 -0.051 0.000 1.109 91 M CB -0.500 32.143 32.600 0.071 0.000 1.342 91 M HN 0.387 nan 8.290 nan 0.000 0.405 92 L N 0.042 121.146 121.223 -0.198 0.000 2.042 92 L HA -0.216 4.127 4.340 0.006 0.000 0.210 92 L C 2.408 179.131 176.870 -0.244 0.000 1.076 92 L CA 1.996 56.679 54.840 -0.262 0.000 0.749 92 L CB -0.836 40.919 42.059 -0.507 0.000 0.893 92 L HN 0.393 nan 8.230 nan 0.000 0.432 93 R N -0.763 119.578 120.500 -0.265 0.000 2.083 93 R HA -0.177 4.167 4.340 0.006 0.000 0.237 93 R C 2.057 178.303 176.300 -0.089 0.000 1.137 93 R CA 1.780 57.765 56.100 -0.191 0.000 0.951 93 R CB -0.158 30.027 30.300 -0.191 0.000 0.851 93 R HN 0.446 nan 8.270 nan 0.000 0.434 94 E N 0.067 120.223 120.200 -0.073 0.000 2.046 94 E HA -0.105 4.249 4.350 0.006 0.000 0.190 94 E C 2.167 178.822 176.600 0.092 0.000 0.982 94 E CA 1.098 57.507 56.400 0.014 0.000 0.800 94 E CB -0.242 29.393 29.700 -0.108 0.000 0.756 94 E HN 0.206 nan 8.360 nan 0.000 0.449 95 V N 1.642 121.553 119.914 -0.004 0.000 2.324 95 V HA -0.258 3.866 4.120 0.006 0.000 0.250 95 V C 2.382 178.537 176.094 0.102 0.000 1.060 95 V CA 2.145 64.462 62.300 0.027 0.000 1.042 95 V CB -1.025 30.769 31.823 -0.049 0.000 0.650 95 V HN 0.274 nan 8.190 nan 0.000 0.450 96 T N -0.166 114.411 114.554 0.038 0.000 2.822 96 T HA -0.223 4.131 4.350 0.006 0.000 0.270 96 T C 1.817 176.553 174.700 0.060 0.000 1.064 96 T CA 1.412 63.531 62.100 0.032 0.000 1.131 96 T CB -0.308 68.539 68.868 -0.036 0.000 0.858 96 T HN 0.533 nan 8.240 nan 0.000 0.483 97 R N 0.331 120.886 120.500 0.091 0.000 2.307 97 R HA 0.049 4.393 4.340 0.006 0.000 0.199 97 R C 0.325 176.594 176.300 -0.052 0.000 1.000 97 R CA 0.370 56.480 56.100 0.016 0.000 1.023 97 R CB -0.036 30.261 30.300 -0.006 0.000 0.908 97 R HN 0.540 nan 8.270 nan 0.000 0.473 98 H N 1.389 120.466 119.070 0.012 0.000 2.846 98 H HA 0.129 4.688 4.556 0.005 0.000 0.278 98 H C 0.595 175.921 175.328 -0.003 0.000 1.117 98 H CA -0.034 56.014 56.048 0.001 0.000 1.406 98 H CB 1.200 30.972 29.762 0.017 0.000 1.445 98 H HN 0.025 nan 8.280 nan 0.000 0.469 99 K N 2.031 122.455 120.400 0.041 0.000 2.147 99 K HA -0.130 4.193 4.320 0.006 0.000 0.205 99 K C 1.256 177.886 176.600 0.051 0.000 1.049 99 K CA 0.784 57.090 56.287 0.032 0.000 0.936 99 K CB 0.274 32.773 32.500 -0.002 0.000 0.722 99 K HN 0.424 nan 8.250 nan 0.000 0.446 100 N N 0.770 119.512 118.700 0.070 0.000 2.381 100 N HA -0.065 4.678 4.740 0.006 0.000 0.182 100 N C 0.218 175.751 175.510 0.038 0.000 1.025 100 N CA 0.399 53.485 53.050 0.060 0.000 0.888 100 N CB -0.106 38.431 38.487 0.083 0.000 0.965 100 N HN -0.089 nan 8.380 nan 0.000 0.438 101 V N 2.526 122.472 119.914 0.052 0.000 2.585 101 V HA -0.043 4.080 4.120 0.006 0.000 0.296 101 V C 1.446 177.555 176.094 0.025 0.000 1.035 101 V CA 0.264 62.572 62.300 0.014 0.000 1.084 101 V CB 0.904 32.748 31.823 0.035 0.000 0.953 101 V HN 0.387 nan 8.190 nan 0.000 0.483 102 E N 2.867 123.065 120.200 -0.003 0.000 2.465 102 E HA 0.169 4.522 4.350 0.006 0.000 0.209 102 E C 0.518 177.208 176.600 0.151 0.000 0.951 102 E CA 0.282 56.715 56.400 0.056 0.000 0.997 102 E CB 0.822 30.542 29.700 0.033 0.000 1.025 102 E HN 0.613 nan 8.360 nan 0.000 0.500 103 S N 0.748 116.585 115.700 0.228 0.000 2.536 103 S HA 0.631 5.104 4.470 0.006 0.000 0.271 103 S C -0.951 173.804 174.600 0.258 0.000 1.134 103 S CA -0.911 57.458 58.200 0.282 0.000 0.897 103 S CB 1.507 64.927 63.200 0.367 0.000 1.094 103 S HN 0.204 nan 8.310 nan 0.000 0.473 104 I N 2.402 123.105 120.570 0.222 0.000 2.499 104 I HA 0.437 4.610 4.170 0.006 0.000 0.288 104 I C -0.778 175.457 176.117 0.196 0.000 1.048 104 I CA -0.574 60.852 61.300 0.211 0.000 1.062 104 I CB 2.636 40.787 38.000 0.252 0.000 1.238 104 I HN 0.661 nan 8.210 nan 0.000 0.426 105 T N 6.555 121.167 114.554 0.097 0.000 2.812 105 T HA 0.447 4.800 4.350 0.006 0.000 0.282 105 T C -0.476 174.221 174.700 -0.006 0.000 0.990 105 T CA -0.451 61.655 62.100 0.011 0.000 0.960 105 T CB 1.666 70.531 68.868 -0.005 0.000 0.948 105 T HN 0.491 nan 8.240 nan 0.000 0.438 106 M N 4.464 124.137 119.600 0.121 0.000 2.066 106 M HA 0.478 4.962 4.480 0.006 0.000 0.340 106 M C -1.269 175.067 176.300 0.060 0.000 1.053 106 M CA -0.670 54.728 55.300 0.162 0.000 0.983 106 M CB 0.544 33.414 32.600 0.450 0.000 1.520 106 M HN 0.330 nan 8.290 nan 0.000 0.428 107 V N 4.349 124.245 119.914 -0.030 0.000 2.465 107 V HA 0.455 4.579 4.120 0.006 0.000 0.279 107 V C -0.378 175.749 176.094 0.055 0.000 1.045 107 V CA -0.279 62.020 62.300 -0.002 0.000 0.938 107 V CB 1.519 33.278 31.823 -0.107 0.000 0.986 107 V HN 0.809 nan 8.190 nan 0.000 0.467 108 E N 2.775 123.024 120.200 0.081 0.000 2.356 108 E HA 0.432 4.785 4.350 0.006 0.000 0.275 108 E C 0.177 176.814 176.600 0.062 0.000 0.904 108 E CA -0.683 55.762 56.400 0.074 0.000 0.757 108 E CB 1.843 31.597 29.700 0.090 0.000 1.232 108 E HN 0.381 nan 8.360 nan 0.000 0.442 109 I N 1.878 122.474 120.570 0.043 0.000 2.286 109 I HA -0.041 4.132 4.170 0.006 0.000 0.248 109 I C 0.008 176.139 176.117 0.023 0.000 1.115 109 I CA 1.723 63.040 61.300 0.029 0.000 1.392 109 I CB 0.123 38.129 38.000 0.011 0.000 1.065 109 I HN 0.603 nan 8.210 nan 0.000 0.418 110 D N -1.711 118.701 120.400 0.020 0.000 2.655 110 D HA 0.238 4.881 4.640 0.006 0.000 0.229 110 D C 0.284 176.595 176.300 0.017 0.000 1.229 110 D CA 0.016 54.024 54.000 0.013 0.000 0.807 110 D CB 1.173 41.969 40.800 -0.006 0.000 1.514 110 D HN -0.041 nan 8.370 nan 0.000 0.444 111 A N 0.826 123.654 122.820 0.015 0.000 2.172 111 A HA 0.190 4.513 4.320 0.006 0.000 0.216 111 A C 1.861 179.451 177.584 0.010 0.000 1.154 111 A CA 1.792 53.836 52.037 0.011 0.000 0.701 111 A CB -0.835 18.168 19.000 0.005 0.000 0.789 111 A HN 0.675 nan 8.150 nan 0.000 0.465 112 G N -0.707 108.099 108.800 0.010 0.000 2.414 112 G HA2 -0.123 3.840 3.960 0.006 0.000 0.215 112 G HA3 -0.123 3.840 3.960 0.006 0.000 0.215 112 G C 1.544 176.470 174.900 0.044 0.000 1.188 112 G CA 1.010 46.122 45.100 0.020 0.000 0.783 112 G HN 0.449 nan 8.290 nan 0.000 0.537 113 V N 0.489 120.410 119.914 0.012 0.000 2.688 113 V HA -0.133 3.991 4.120 0.006 0.000 0.256 113 V C 2.789 178.947 176.094 0.108 0.000 1.084 113 V CA 1.803 64.119 62.300 0.026 0.000 1.103 113 V CB -0.084 31.734 31.823 -0.008 0.000 0.688 113 V HN 0.186 nan 8.190 nan 0.000 0.480 114 V N 0.376 120.332 119.914 0.071 0.000 2.331 114 V HA -0.098 4.025 4.120 0.006 0.000 0.242 114 V C 2.657 178.755 176.094 0.007 0.000 1.034 114 V CA 1.860 64.188 62.300 0.048 0.000 1.027 114 V CB -0.356 31.457 31.823 -0.017 0.000 0.667 114 V HN 0.756 nan 8.190 nan 0.000 0.457 115 S N 0.057 115.750 115.700 -0.012 0.000 2.447 115 S HA -0.174 4.299 4.470 0.006 0.000 0.233 115 S C 1.910 176.528 174.600 0.029 0.000 1.006 115 S CA 1.279 59.460 58.200 -0.032 0.000 0.957 115 S CB -0.730 62.451 63.200 -0.032 0.000 0.773 115 S HN 0.512 nan 8.310 nan 0.000 0.507 116 F N 2.075 122.004 119.950 -0.035 0.000 2.051 116 F HA -0.108 4.423 4.527 0.005 0.000 0.296 116 F C 2.474 178.288 175.800 0.023 0.000 1.122 116 F CA 1.432 59.429 58.000 -0.004 0.000 1.201 116 F CB -0.992 37.976 39.000 -0.054 0.000 0.978 116 F HN 0.273 nan 8.300 nan 0.000 0.472 117 C N 0.944 120.315 119.300 0.119 0.000 2.411 117 C HA -0.156 4.308 4.460 0.006 0.000 0.279 117 C C 2.864 177.818 174.990 -0.061 0.000 1.288 117 C CA 1.209 60.223 59.018 -0.008 0.000 1.764 117 C CB -1.456 26.331 27.740 0.079 0.000 1.974 117 C HN 0.490 nan 8.230 nan 0.000 0.498 118 R N 0.496 120.988 120.500 -0.013 0.000 2.096 118 R HA -0.195 4.148 4.340 0.006 0.000 0.235 118 R C 2.331 178.565 176.300 -0.110 0.000 1.127 118 R CA 1.733 57.834 56.100 0.002 0.000 0.968 118 R CB -0.299 29.989 30.300 -0.019 0.000 0.861 118 R HN 0.705 nan 8.270 nan 0.000 0.440 119 Q N -1.110 118.548 119.800 -0.236 0.000 2.089 119 Q HA -0.144 4.200 4.340 0.006 0.000 0.195 119 Q C 1.065 176.764 176.000 -0.502 0.000 0.963 119 Q CA 1.270 56.827 55.803 -0.409 0.000 0.834 119 Q CB 0.072 28.453 28.738 -0.594 0.000 0.906 119 Q HN 0.377 nan 8.270 nan 0.000 0.452 120 Y N -0.293 119.772 120.300 -0.392 0.000 2.503 120 Y HA 0.246 4.800 4.550 0.005 0.000 0.278 120 Y C 0.438 176.187 175.900 -0.251 0.000 1.111 120 Y CA 0.303 58.182 58.100 -0.368 0.000 1.270 120 Y CB 0.855 38.947 38.460 -0.613 0.000 1.063 120 Y HN 0.009 nan 8.280 nan 0.000 0.548 121 L N 2.606 123.765 121.223 -0.106 0.000 2.679 121 L HA 0.272 4.615 4.340 0.006 0.000 0.238 121 L C -1.850 175.018 176.870 -0.002 0.000 1.330 121 L CA -1.178 53.616 54.840 -0.078 0.000 0.935 121 L CB 1.133 43.017 42.059 -0.291 0.000 1.243 121 L HN -0.078 nan 8.230 nan 0.000 0.484 122 P HA -0.051 nan 4.420 nan 0.000 0.225 122 P C 0.647 177.959 177.300 0.020 0.000 1.156 122 P CA 0.917 64.016 63.100 -0.002 0.000 0.787 122 P CB 0.359 32.040 31.700 -0.032 0.000 0.802 123 N N -0.770 117.959 118.700 0.049 0.000 2.463 123 N HA -0.076 4.668 4.740 0.006 0.000 0.181 123 N C 1.515 177.024 175.510 -0.003 0.000 1.078 123 N CA 0.573 53.633 53.050 0.017 0.000 0.902 123 N CB -0.605 37.886 38.487 0.006 0.000 0.970 123 N HN 0.314 nan 8.380 nan 0.000 0.451 124 H N 1.416 120.438 119.070 -0.080 0.000 2.284 124 H HA -0.004 4.555 4.556 0.006 0.000 0.304 124 H C 2.059 177.277 175.328 -0.183 0.000 1.069 124 H CA 1.653 57.627 56.048 -0.124 0.000 1.327 124 H CB -0.164 29.534 29.762 -0.107 0.000 1.387 124 H HN 0.375 nan 8.280 nan 0.000 0.498 125 N N 1.315 119.987 118.700 -0.047 0.000 2.216 125 N HA -0.124 4.619 4.740 0.006 0.000 0.183 125 N C 0.805 176.195 175.510 -0.200 0.000 1.017 125 N CA 1.244 54.145 53.050 -0.248 0.000 0.861 125 N CB -0.105 38.181 38.487 -0.336 0.000 0.986 125 N HN 0.336 nan 8.380 nan 0.000 0.428 126 A N -0.054 122.704 122.820 -0.102 0.000 2.687 126 A HA -0.009 4.314 4.320 0.006 0.000 0.299 126 A C 1.266 178.800 177.584 -0.082 0.000 1.497 126 A CA 1.565 53.553 52.037 -0.082 0.000 0.751 126 A CB -2.188 16.759 19.000 -0.089 0.000 1.048 126 A HN 1.543 nan 8.150 nan 0.000 0.464 127 G N -1.838 106.923 108.800 -0.065 0.000 2.184 127 G HA2 -0.191 3.773 3.960 0.006 0.000 0.264 127 G HA3 -0.191 3.773 3.960 0.006 0.000 0.264 127 G C 1.524 176.380 174.900 -0.073 0.000 0.975 127 G CA 1.737 46.813 45.100 -0.040 0.000 0.642 127 G HN 2.238 nan 8.290 nan 0.000 0.536 128 S N -0.999 114.591 115.700 -0.183 0.000 2.419 128 S HA -0.091 4.383 4.470 0.006 0.000 0.235 128 S C 1.992 176.417 174.600 -0.292 0.000 1.019 128 S CA 1.957 59.996 58.200 -0.268 0.000 0.982 128 S CB -0.307 62.646 63.200 -0.412 0.000 0.789 128 S HN 0.590 nan 8.310 nan 0.000 0.490 129 Y N 1.882 122.074 120.300 -0.180 0.000 2.421 129 Y HA 0.045 4.599 4.550 0.006 0.000 0.292 129 Y C 2.129 178.034 175.900 0.009 0.000 1.136 129 Y CA 0.718 58.709 58.100 -0.183 0.000 1.255 129 Y CB -0.305 38.095 38.460 -0.100 0.000 0.991 129 Y HN 0.352 nan 8.280 nan 0.000 0.552 130 D N -0.200 120.285 120.400 0.141 0.000 2.371 130 D HA -0.115 4.529 4.640 0.006 0.000 0.221 130 D C 0.275 176.642 176.300 0.110 0.000 0.986 130 D CA 0.525 54.597 54.000 0.119 0.000 0.899 130 D CB -0.172 40.669 40.800 0.070 0.000 0.902 130 D HN 0.351 nan 8.370 nan 0.000 0.530 131 D N 1.291 121.749 120.400 0.096 0.000 2.450 131 D HA -0.025 4.619 4.640 0.006 0.000 0.247 131 D C -1.458 174.936 176.300 0.156 0.000 1.162 131 D CA -1.450 52.607 54.000 0.096 0.000 0.879 131 D CB 1.985 42.822 40.800 0.062 0.000 1.163 131 D HN -0.078 nan 8.370 nan 0.000 0.472 132 P HA -0.114 nan 4.420 nan 0.000 0.217 132 P C 0.794 178.170 177.300 0.127 0.000 1.148 132 P CA 1.153 64.318 63.100 0.108 0.000 0.828 132 P CB 0.208 31.953 31.700 0.076 0.000 0.783 133 R N -2.568 118.021 120.500 0.147 0.000 2.310 133 R HA 0.137 4.480 4.340 0.006 0.000 0.202 133 R C 0.528 176.959 176.300 0.217 0.000 0.933 133 R CA -0.241 55.952 56.100 0.156 0.000 1.054 133 R CB -0.350 30.035 30.300 0.141 0.000 0.985 133 R HN 0.191 nan 8.270 nan 0.000 0.489 134 F N 1.927 121.923 119.950 0.076 0.000 2.384 134 F HA 0.313 4.843 4.527 0.006 0.000 0.338 134 F C -0.121 175.736 175.800 0.094 0.000 1.103 134 F CA -0.792 57.261 58.000 0.087 0.000 1.157 134 F CB 0.780 39.842 39.000 0.104 0.000 1.167 134 F HN -0.359 nan 8.300 nan 0.000 0.529 135 K N 6.737 126.603 120.400 -0.891 0.000 2.507 135 K HA 0.427 4.750 4.320 0.006 0.000 0.251 135 K C -2.102 173.855 176.600 -1.071 0.000 0.943 135 K CA -0.959 54.831 56.287 -0.830 0.000 0.794 135 K CB 1.897 34.236 32.500 -0.269 0.000 1.188 135 K HN 0.701 nan 8.250 nan 0.000 0.428 136 L N 4.676 125.417 121.223 -0.804 0.000 2.289 136 L HA 0.454 4.797 4.340 0.006 0.000 0.285 136 L C -1.265 175.552 176.870 -0.089 0.000 1.049 136 L CA -0.356 54.313 54.840 -0.284 0.000 0.804 136 L CB 1.613 43.648 42.059 -0.041 0.000 1.195 136 L HN 0.313 nan 8.230 nan 0.000 0.428 137 V N 6.007 125.929 119.914 0.014 0.000 2.555 137 V HA 0.504 4.627 4.120 0.006 0.000 0.302 137 V C -0.389 175.766 176.094 0.101 0.000 1.038 137 V CA -0.673 61.682 62.300 0.092 0.000 0.887 137 V CB 1.953 33.910 31.823 0.224 0.000 0.991 137 V HN 0.490 nan 8.190 nan 0.000 0.434 138 I N 4.139 124.763 120.570 0.090 0.000 2.328 138 I HA 0.679 4.852 4.170 0.006 0.000 0.287 138 I C -0.425 175.748 176.117 0.094 0.000 1.012 138 I CA 0.054 61.401 61.300 0.078 0.000 1.195 138 I CB 0.896 38.925 38.000 0.047 0.000 1.350 138 I HN 0.757 nan 8.210 nan 0.000 0.464 139 D N 3.735 124.201 120.400 0.110 0.000 2.798 139 D HA 0.085 4.729 4.640 0.006 0.000 0.265 139 D C -1.280 175.092 176.300 0.121 0.000 1.223 139 D CA -0.481 53.592 54.000 0.121 0.000 0.743 139 D CB 1.469 42.379 40.800 0.183 0.000 1.276 139 D HN 0.363 nan 8.370 nan 0.000 0.421 140 D N -0.086 120.374 120.400 0.100 0.000 2.455 140 D HA 0.324 4.967 4.640 0.006 0.000 0.241 140 D C 1.422 177.813 176.300 0.151 0.000 1.138 140 D CA 0.874 54.925 54.000 0.085 0.000 0.877 140 D CB 1.388 42.222 40.800 0.057 0.000 1.187 140 D HN 0.441 nan 8.370 nan 0.000 0.451 141 G N 2.342 111.207 108.800 0.107 0.000 2.422 141 G HA2 -0.162 3.801 3.960 0.006 0.000 0.218 141 G HA3 -0.162 3.801 3.960 0.006 0.000 0.218 141 G C 1.516 176.597 174.900 0.303 0.000 1.140 141 G CA 0.697 45.906 45.100 0.181 0.000 0.775 141 G HN 0.479 nan 8.290 nan 0.000 0.545 142 V N 1.072 121.091 119.914 0.175 0.000 2.591 142 V HA -0.088 4.036 4.120 0.006 0.000 0.249 142 V C 2.404 178.621 176.094 0.205 0.000 1.053 142 V CA 1.614 64.057 62.300 0.239 0.000 1.068 142 V CB -0.411 31.468 31.823 0.095 0.000 0.689 142 V HN 0.350 nan 8.190 nan 0.000 0.462 143 N N -0.025 118.773 118.700 0.163 0.000 2.459 143 N HA -0.069 4.674 4.740 0.006 0.000 0.181 143 N C 0.899 176.484 175.510 0.124 0.000 1.046 143 N CA 0.491 53.609 53.050 0.113 0.000 0.904 143 N CB -0.312 38.217 38.487 0.070 0.000 0.964 143 N HN 0.432 nan 8.380 nan 0.000 0.444 144 F N 0.163 120.174 119.950 0.102 0.000 2.778 144 F HA 0.120 4.651 4.527 0.006 0.000 0.295 144 F C 1.468 177.337 175.800 0.116 0.000 1.262 144 F CA -0.052 58.017 58.000 0.116 0.000 1.429 144 F CB -0.076 39.011 39.000 0.146 0.000 1.072 144 F HN -0.142 nan 8.300 nan 0.000 0.514 145 V N 0.013 120.051 119.914 0.208 0.000 3.649 145 V HA -0.029 4.095 4.120 0.006 0.000 0.275 145 V C 1.696 177.816 176.094 0.043 0.000 1.281 145 V CA 0.904 63.274 62.300 0.116 0.000 1.143 145 V CB -0.348 31.520 31.823 0.076 0.000 0.892 145 V HN 0.335 nan 8.190 nan 0.000 0.441 146 N N 0.219 118.910 118.700 -0.015 0.000 2.290 146 N HA 0.035 4.778 4.740 0.006 0.000 0.179 146 N C 0.481 175.914 175.510 -0.128 0.000 1.016 146 N CA 0.412 53.408 53.050 -0.091 0.000 0.871 146 N CB 0.035 38.430 38.487 -0.152 0.000 0.987 146 N HN 0.663 nan 8.380 nan 0.000 0.431 147 Q N -1.807 117.876 119.800 -0.194 0.000 1.215 147 Q HA -0.133 4.210 4.340 0.006 0.000 0.087 147 Q C -0.671 175.173 176.000 -0.259 0.000 1.197 147 Q CA 0.927 56.672 55.803 -0.096 0.000 0.193 147 Q CB -1.018 27.739 28.738 0.031 0.000 5.285 147 Q HN 0.140 nan 8.270 nan 0.000 0.294 148 T N 0.652 115.131 114.554 -0.125 0.000 3.240 148 T HA 0.332 4.685 4.350 0.006 0.000 0.248 148 T C 0.048 174.710 174.700 -0.064 0.000 0.929 148 T CA 0.398 62.436 62.100 -0.103 0.000 0.939 148 T CB -0.124 68.707 68.868 -0.062 0.000 1.114 148 T HN 0.623 nan 8.240 nan 0.000 0.558 149 S N 0.800 116.465 115.700 -0.059 0.000 3.476 149 S HA -0.201 4.273 4.470 0.006 0.000 0.309 149 S C 0.535 175.087 174.600 -0.080 0.000 1.222 149 S CA 0.578 58.745 58.200 -0.054 0.000 0.922 149 S CB -1.390 61.777 63.200 -0.054 0.000 1.023 149 S HN 0.728 nan 8.310 nan 0.000 0.591 150 Q N 0.112 119.871 119.800 -0.068 0.000 2.396 150 Q HA 0.551 4.894 4.340 0.006 0.000 0.221 150 Q C 0.249 176.024 176.000 -0.375 0.000 1.025 150 Q CA 0.256 55.934 55.803 -0.209 0.000 0.946 150 Q CB 1.017 29.703 28.738 -0.086 0.000 1.224 150 Q HN 0.287 nan 8.270 nan 0.000 0.539 151 T N 1.295 115.373 114.554 -0.794 0.000 3.295 151 T HA 0.570 4.924 4.350 0.006 0.000 0.331 151 T C -1.839 172.377 174.700 -0.807 0.000 1.142 151 T CA -0.500 61.240 62.100 -0.601 0.000 1.078 151 T CB 0.264 68.974 68.868 -0.263 0.000 1.150 151 T HN 0.383 nan 8.240 nan 0.000 0.465 152 F N 1.825 121.811 119.950 0.060 0.000 2.611 152 F HA 0.557 5.087 4.527 0.005 0.000 0.324 152 F C 1.120 176.955 175.800 0.058 0.000 1.061 152 F CA -0.991 57.053 58.000 0.074 0.000 0.954 152 F CB 1.446 40.468 39.000 0.037 0.000 1.301 152 F HN 0.418 nan 8.300 nan 0.000 0.482 153 D N -0.045 120.489 120.400 0.224 0.000 2.379 153 D HA 0.170 4.814 4.640 0.006 0.000 0.218 153 D C -0.229 176.007 176.300 -0.107 0.000 1.006 153 D CA 1.094 55.096 54.000 0.003 0.000 0.893 153 D CB 1.088 41.771 40.800 -0.196 0.000 1.019 153 D HN 0.053 nan 8.370 nan 0.000 0.503 154 V N 1.431 121.300 119.914 -0.074 0.000 2.841 154 V HA 0.415 4.539 4.120 0.006 0.000 0.310 154 V C -0.494 175.533 176.094 -0.110 0.000 1.090 154 V CA -0.743 61.481 62.300 -0.126 0.000 0.930 154 V CB 2.930 34.631 31.823 -0.203 0.000 1.014 154 V HN -0.124 nan 8.190 nan 0.000 0.425 155 I N 4.769 125.261 120.570 -0.129 0.000 2.433 155 I HA 0.541 4.715 4.170 0.006 0.000 0.292 155 I C -0.816 175.128 176.117 -0.288 0.000 1.001 155 I CA -0.383 60.816 61.300 -0.169 0.000 1.119 155 I CB 1.940 39.948 38.000 0.012 0.000 1.289 155 I HN 0.400 nan 8.210 nan 0.000 0.438 156 I N 4.678 125.096 120.570 -0.254 0.000 2.406 156 I HA 0.322 4.496 4.170 0.006 0.000 0.290 156 I C -0.256 175.760 176.117 -0.169 0.000 0.999 156 I CA -0.323 60.818 61.300 -0.266 0.000 1.124 156 I CB 1.990 39.876 38.000 -0.189 0.000 1.289 156 I HN 0.449 nan 8.210 nan 0.000 0.441 157 S N 3.562 119.151 115.700 -0.185 0.000 2.473 157 S HA 0.255 4.728 4.470 0.006 0.000 0.307 157 S C 0.370 175.024 174.600 0.090 0.000 1.094 157 S CA -0.541 57.683 58.200 0.040 0.000 1.070 157 S CB 1.496 64.835 63.200 0.232 0.000 1.019 157 S HN 0.624 nan 8.310 nan 0.000 0.480 158 D N 2.175 122.646 120.400 0.118 0.000 2.117 158 D HA -0.018 4.625 4.640 0.006 0.000 0.198 158 D C 0.931 177.293 176.300 0.104 0.000 0.982 158 D CA 0.748 54.822 54.000 0.124 0.000 0.828 158 D CB 0.042 40.900 40.800 0.097 0.000 0.967 158 D HN 0.542 nan 8.370 nan 0.000 0.464 159 C N -0.188 119.167 119.300 0.091 0.000 2.520 159 C HA 0.604 5.067 4.460 0.006 0.000 0.376 159 C C 0.433 175.545 174.990 0.204 0.000 1.268 159 C CA -0.080 58.960 59.018 0.036 0.000 2.414 159 C CB 0.600 28.231 27.740 -0.180 0.000 2.521 159 C HN 0.199 nan 8.230 nan 0.000 0.618 160 T N 1.788 116.455 114.554 0.188 0.000 2.883 160 T HA 0.323 4.676 4.350 0.006 0.000 0.301 160 T C -1.741 173.114 174.700 0.259 0.000 1.158 160 T CA -0.235 62.104 62.100 0.398 0.000 1.007 160 T CB 1.424 70.481 68.868 0.316 0.000 1.186 160 T HN 0.798 nan 8.240 nan 0.000 0.499 161 D N 3.167 123.766 120.400 0.332 0.000 2.316 161 D HA 0.392 5.036 4.640 0.006 0.000 0.245 161 D C -1.921 174.434 176.300 0.092 0.000 1.171 161 D CA -1.489 52.535 54.000 0.041 0.000 0.856 161 D CB 0.861 41.464 40.800 -0.328 0.000 1.090 161 D HN 0.102 nan 8.370 nan 0.000 0.476 162 P HA 0.137 nan 4.420 nan 0.000 0.272 162 P C -0.314 177.016 177.300 0.051 0.000 1.223 162 P CA -0.431 62.700 63.100 0.052 0.000 0.784 162 P CB 1.047 32.759 31.700 0.020 0.000 0.923 163 I N 0.690 121.291 120.570 0.052 0.000 2.396 163 I HA 0.580 4.754 4.170 0.006 0.000 0.292 163 I C 0.352 176.486 176.117 0.028 0.000 0.999 163 I CA 0.262 61.587 61.300 0.043 0.000 1.310 163 I CB 0.819 38.846 38.000 0.046 0.000 1.404 163 I HN 0.562 nan 8.210 nan 0.000 0.496 164 G N 5.795 114.608 108.800 0.022 0.000 2.646 164 G HA2 0.405 4.369 3.960 0.006 0.000 0.291 164 G HA3 0.405 4.369 3.960 0.006 0.000 0.291 164 G C -2.682 172.227 174.900 0.015 0.000 1.445 164 G CA -0.623 44.487 45.100 0.017 0.000 0.814 164 G HN 0.368 nan 8.290 nan 0.000 0.495 165 P HA 0.034 nan 4.420 nan 0.000 0.216 165 P C 2.009 179.318 177.300 0.015 0.000 1.153 165 P CA 1.569 64.676 63.100 0.012 0.000 0.848 165 P CB 0.177 31.883 31.700 0.010 0.000 0.787 166 G N -0.569 108.240 108.800 0.016 0.000 2.408 166 G HA2 -0.134 3.830 3.960 0.006 0.000 0.217 166 G HA3 -0.134 3.830 3.960 0.006 0.000 0.217 166 G C 0.577 175.493 174.900 0.026 0.000 1.150 166 G CA 0.296 45.408 45.100 0.020 0.000 0.776 166 G HN 0.260 nan 8.290 nan 0.000 0.542 167 E N 0.581 120.797 120.200 0.025 0.000 2.422 167 E HA 0.380 4.733 4.350 0.006 0.000 0.260 167 E C 0.150 176.774 176.600 0.040 0.000 1.108 167 E CA 0.010 56.429 56.400 0.032 0.000 0.943 167 E CB 0.773 30.490 29.700 0.028 0.000 0.961 167 E HN 0.082 nan 8.360 nan 0.000 0.443 168 S N 1.658 117.394 115.700 0.059 0.000 2.565 168 S HA 0.158 4.631 4.470 0.006 0.000 0.274 168 S C 1.279 175.908 174.600 0.049 0.000 1.309 168 S CA -0.550 57.702 58.200 0.087 0.000 1.043 168 S CB 0.477 63.757 63.200 0.133 0.000 0.939 168 S HN 0.401 nan 8.310 nan 0.000 0.504 169 L N 1.080 122.292 121.223 -0.018 0.000 2.056 169 L HA -0.031 4.313 4.340 0.006 0.000 0.207 169 L C 1.110 177.706 176.870 -0.457 0.000 1.078 169 L CA 1.521 56.164 54.840 -0.328 0.000 0.749 169 L CB -0.387 41.297 42.059 -0.625 0.000 0.901 169 L HN 0.626 nan 8.230 nan 0.000 0.433 170 F N -1.894 118.094 119.950 0.063 0.000 2.720 170 F HA 0.182 4.712 4.527 0.005 0.000 0.301 170 F C 1.015 176.945 175.800 0.217 0.000 1.103 170 F CA -0.291 57.750 58.000 0.068 0.000 1.291 170 F CB -0.370 38.527 39.000 -0.172 0.000 1.086 170 F HN -0.251 nan 8.300 nan 0.000 0.592 171 T N 0.716 115.513 114.554 0.406 0.000 2.799 171 T HA 0.501 4.855 4.350 0.006 0.000 0.286 171 T C -0.346 174.553 174.700 0.331 0.000 0.973 171 T CA -0.283 62.079 62.100 0.436 0.000 1.035 171 T CB 1.285 70.338 68.868 0.308 0.000 0.932 171 T HN 0.046 nan 8.240 nan 0.000 0.469 172 S N 1.264 117.185 115.700 0.368 0.000 2.572 172 S HA 0.584 5.057 4.470 0.006 0.000 0.274 172 S C 0.984 175.529 174.600 -0.092 0.000 1.150 172 S CA -0.309 57.913 58.200 0.037 0.000 0.944 172 S CB 1.047 64.113 63.200 -0.223 0.000 1.071 172 S HN 0.746 nan 8.310 nan 0.000 0.479 173 A N 4.356 127.150 122.820 -0.044 0.000 1.898 173 A HA 0.081 4.405 4.320 0.006 0.000 0.216 173 A C 1.705 179.257 177.584 -0.055 0.000 1.181 173 A CA 1.364 53.378 52.037 -0.038 0.000 0.620 173 A CB -0.881 18.133 19.000 0.023 0.000 0.819 173 A HN 0.909 nan 8.150 nan 0.000 0.442 174 F N 0.232 120.046 119.950 -0.227 0.000 2.043 174 F HA -0.223 4.307 4.527 0.005 0.000 0.297 174 F C 2.198 177.909 175.800 -0.148 0.000 1.121 174 F CA 1.671 59.563 58.000 -0.180 0.000 1.199 174 F CB -0.929 37.936 39.000 -0.226 0.000 0.968 174 F HN 0.357 nan 8.300 nan 0.000 0.478 175 Y N 0.505 120.535 120.300 -0.450 0.000 2.242 175 Y HA -0.126 4.428 4.550 0.007 0.000 0.291 175 Y C 2.585 177.984 175.900 -0.835 0.000 1.137 175 Y CA 1.030 58.714 58.100 -0.694 0.000 1.181 175 Y CB -1.583 36.603 38.460 -0.456 0.000 0.989 175 Y HN 0.310 nan 8.280 nan 0.000 0.527 176 E N 0.116 119.759 120.200 -0.928 0.000 2.077 176 E HA -0.151 4.203 4.350 0.006 0.000 0.193 176 E C 2.582 178.983 176.600 -0.331 0.000 0.989 176 E CA 1.236 57.166 56.400 -0.783 0.000 0.800 176 E CB -0.523 28.880 29.700 -0.495 0.000 0.746 176 E HN 0.442 nan 8.360 nan 0.000 0.452 177 G N 0.681 109.350 108.800 -0.218 0.000 2.459 177 G HA2 -0.331 3.632 3.960 0.006 0.000 0.217 177 G HA3 -0.331 3.632 3.960 0.006 0.000 0.217 177 G C 1.768 176.627 174.900 -0.068 0.000 1.183 177 G CA 1.033 46.090 45.100 -0.072 0.000 0.776 177 G HN 0.436 nan 8.290 nan 0.000 0.552 178 C N 0.062 119.255 119.300 -0.178 0.000 2.401 178 C HA -0.021 4.442 4.460 0.006 0.000 0.276 178 C C 2.757 177.744 174.990 -0.005 0.000 1.233 178 C CA 1.250 60.202 59.018 -0.109 0.000 1.753 178 C CB -0.596 26.956 27.740 -0.312 0.000 2.029 178 C HN 0.489 nan 8.230 nan 0.000 0.478 179 K N 0.643 120.970 120.400 -0.123 0.000 2.062 179 K HA -0.103 4.221 4.320 0.006 0.000 0.205 179 K C 2.658 179.217 176.600 -0.068 0.000 1.051 179 K CA 1.540 57.740 56.287 -0.145 0.000 0.941 179 K CB -0.228 32.007 32.500 -0.441 0.000 0.719 179 K HN 0.438 nan 8.250 nan 0.000 0.440 180 R N 0.705 121.164 120.500 -0.068 0.000 2.119 180 R HA -0.186 4.158 4.340 0.006 0.000 0.246 180 R C 2.208 178.518 176.300 0.017 0.000 1.146 180 R CA 2.060 58.145 56.100 -0.024 0.000 0.962 180 R CB -2.035 28.256 30.300 -0.014 0.000 0.863 180 R HN 0.664 nan 8.270 nan 0.000 0.442 181 C N -1.805 117.533 119.300 0.064 0.000 2.563 181 C HA 0.714 5.177 4.460 0.006 0.000 0.307 181 C C 0.453 175.534 174.990 0.150 0.000 1.371 181 C CA -1.344 57.735 59.018 0.103 0.000 1.772 181 C CB -1.546 26.310 27.740 0.194 0.000 2.283 181 C HN 0.485 nan 8.230 nan 0.000 0.570 182 L N 2.051 123.352 121.223 0.130 0.000 2.334 182 L HA 0.466 4.810 4.340 0.006 0.000 0.275 182 L C -0.000 176.933 176.870 0.106 0.000 1.036 182 L CA -0.185 54.752 54.840 0.162 0.000 0.807 182 L CB 1.050 43.223 42.059 0.190 0.000 1.231 182 L HN 0.300 nan 8.230 nan 0.000 0.438 183 N N 2.385 121.154 118.700 0.115 0.000 2.347 183 N HA 0.170 4.913 4.740 0.006 0.000 0.253 183 N C -1.705 173.871 175.510 0.109 0.000 1.274 183 N CA -1.315 51.793 53.050 0.096 0.000 0.941 183 N CB 0.400 38.957 38.487 0.118 0.000 1.200 183 N HN 0.303 nan 8.380 nan 0.000 0.514 184 P HA -0.032 nan 4.420 nan 0.000 0.216 184 P C 0.751 178.112 177.300 0.103 0.000 1.150 184 P CA 1.295 64.445 63.100 0.084 0.000 0.837 184 P CB 0.091 31.829 31.700 0.064 0.000 0.786 185 G N -1.192 107.689 108.800 0.135 0.000 3.141 185 G HA2 0.195 4.158 3.960 0.006 0.000 0.218 185 G HA3 0.195 4.158 3.960 0.006 0.000 0.218 185 G C 0.744 175.754 174.900 0.183 0.000 1.170 185 G CA 0.048 45.221 45.100 0.120 0.000 0.769 185 G HN 0.360 nan 8.290 nan 0.000 0.546 186 G N 0.206 109.126 108.800 0.200 0.000 2.491 186 G HA2 0.412 4.375 3.960 0.006 0.000 0.238 186 G HA3 0.412 4.375 3.960 0.006 0.000 0.238 186 G C -0.351 174.591 174.900 0.070 0.000 1.277 186 G CA -0.233 44.974 45.100 0.178 0.000 0.851 186 G HN 0.265 nan 8.290 nan 0.000 0.573 187 I N 0.482 121.031 120.570 -0.035 0.000 2.474 187 I HA 0.365 4.538 4.170 0.006 0.000 0.294 187 I C -0.985 174.983 176.117 -0.248 0.000 1.005 187 I CA -0.715 60.416 61.300 -0.282 0.000 1.113 187 I CB 2.180 39.908 38.000 -0.453 0.000 1.289 187 I HN 0.416 nan 8.210 nan 0.000 0.436 188 F N 7.562 127.194 119.950 -0.530 0.000 2.444 188 F HA 0.678 5.208 4.527 0.005 0.000 0.342 188 F C -0.544 175.007 175.800 -0.416 0.000 1.121 188 F CA -0.659 57.079 58.000 -0.437 0.000 0.997 188 F CB 1.255 39.924 39.000 -0.551 0.000 1.130 188 F HN 0.207 nan 8.300 nan 0.000 0.454 189 V N 3.008 122.413 119.914 -0.848 0.000 2.769 189 V HA 1.030 5.153 4.120 0.006 0.000 0.312 189 V C -0.913 174.721 176.094 -0.767 0.000 1.061 189 V CA -0.530 61.441 62.300 -0.547 0.000 0.931 189 V CB 0.982 32.712 31.823 -0.154 0.000 1.010 189 V HN 1.243 nan 8.190 nan 0.000 0.433 190 A N 2.521 125.141 122.820 -0.334 0.000 2.574 190 A HA 0.675 4.998 4.320 0.006 0.000 0.297 190 A C -0.767 176.870 177.584 0.088 0.000 1.062 190 A CA -0.685 51.275 52.037 -0.129 0.000 0.686 190 A CB 1.972 20.977 19.000 0.007 0.000 1.285 190 A HN 1.087 nan 8.150 nan 0.000 0.403 191 Q N 1.703 121.575 119.800 0.119 0.000 2.297 191 Q HA 0.133 4.476 4.340 0.006 0.000 0.267 191 Q C -0.780 175.219 176.000 -0.001 0.000 1.006 191 Q CA 0.416 56.258 55.803 0.065 0.000 0.896 191 Q CB 0.530 29.370 28.738 0.170 0.000 1.186 191 Q HN 0.833 nan 8.270 nan 0.000 0.392 192 N N 2.727 121.353 118.700 -0.123 0.000 2.299 192 N HA 0.169 4.913 4.740 0.006 0.000 0.246 192 N C -0.222 175.222 175.510 -0.111 0.000 1.254 192 N CA 0.635 53.669 53.050 -0.027 0.000 0.879 192 N CB 0.474 39.035 38.487 0.124 0.000 1.214 192 N HN 0.895 nan 8.380 nan 0.000 0.510 193 G N 0.827 109.514 108.800 -0.188 0.000 2.781 193 G HA2 -0.231 3.732 3.960 0.006 0.000 0.683 193 G HA3 -0.231 3.732 3.960 0.006 0.000 0.683 193 G C -0.278 174.532 174.900 -0.151 0.000 1.390 193 G CA -0.283 44.722 45.100 -0.158 0.000 0.850 193 G HN 0.403 nan 8.290 nan 0.000 0.557 194 V N -1.523 118.354 119.914 -0.062 0.000 2.649 194 V HA 0.566 4.689 4.120 0.006 0.000 0.292 194 V C 1.186 177.293 176.094 0.023 0.000 1.055 194 V CA 0.470 62.765 62.300 -0.007 0.000 1.023 194 V CB 1.142 33.009 31.823 0.074 0.000 0.992 194 V HN 1.399 nan 8.190 nan 0.000 0.480 195 C N 4.002 123.332 119.300 0.050 0.000 2.906 195 C HA 0.279 4.742 4.460 0.006 0.000 0.274 195 C C 1.698 176.804 174.990 0.193 0.000 1.257 195 C CA 0.113 59.177 59.018 0.077 0.000 1.695 195 C CB -1.342 26.399 27.740 0.001 0.000 1.958 195 C HN 1.053 nan 8.230 nan 0.000 0.619 196 F N 1.552 121.519 119.950 0.028 0.000 2.060 196 F HA -0.063 4.466 4.527 0.003 0.000 0.295 196 F C 1.932 177.619 175.800 -0.189 0.000 1.120 196 F CA 1.810 59.739 58.000 -0.119 0.000 1.205 196 F CB -0.438 38.466 39.000 -0.161 0.000 0.986 196 F HN 0.074 nan 8.300 nan 0.000 0.470 197 L N -0.589 120.507 121.223 -0.212 0.000 2.093 197 L HA -0.091 4.252 4.340 0.006 0.000 0.208 197 L C 0.045 176.771 176.870 -0.240 0.000 1.085 197 L CA 0.883 55.547 54.840 -0.294 0.000 0.755 197 L CB -0.638 41.367 42.059 -0.091 0.000 0.904 197 L HN 0.335 nan 8.230 nan 0.000 0.435 198 Q N -2.374 117.349 119.800 -0.130 0.000 2.377 198 Q HA 0.380 4.723 4.340 0.006 0.000 0.279 198 Q C -0.759 175.213 176.000 -0.047 0.000 1.049 198 Q CA -0.618 55.134 55.803 -0.084 0.000 0.825 198 Q CB 1.495 30.211 28.738 -0.037 0.000 1.401 198 Q HN -0.124 nan 8.270 nan 0.000 0.404 199 Q N 0.390 120.167 119.800 -0.040 0.000 2.149 199 Q HA 0.211 4.554 4.340 0.006 0.000 0.221 199 Q C 0.095 176.075 176.000 -0.033 0.000 0.807 199 Q CA 0.080 55.859 55.803 -0.039 0.000 1.000 199 Q CB 0.923 29.648 28.738 -0.022 0.000 1.157 199 Q HN 0.765 nan 8.270 nan 0.000 0.487 200 E N 1.232 121.422 120.200 -0.016 0.000 2.051 200 E HA -0.204 4.150 4.350 0.006 0.000 0.192 200 E C 1.301 177.916 176.600 0.024 0.000 0.991 200 E CA 1.271 57.673 56.400 0.003 0.000 0.799 200 E CB 0.071 29.774 29.700 0.004 0.000 0.748 200 E HN 0.379 nan 8.360 nan 0.000 0.449 201 E N 0.120 120.334 120.200 0.024 0.000 2.097 201 E HA -0.244 4.109 4.350 0.006 0.000 0.196 201 E C 2.017 178.666 176.600 0.082 0.000 1.000 201 E CA 1.046 57.479 56.400 0.055 0.000 0.804 201 E CB -0.161 29.563 29.700 0.041 0.000 0.740 201 E HN 0.306 nan 8.360 nan 0.000 0.454 202 A N 0.779 123.595 122.820 -0.006 0.000 1.902 202 A HA -0.174 4.150 4.320 0.006 0.000 0.217 202 A C 2.126 179.814 177.584 0.174 0.000 1.181 202 A CA 1.128 53.134 52.037 -0.052 0.000 0.623 202 A CB -0.517 18.200 19.000 -0.472 0.000 0.818 202 A HN 0.156 nan 8.150 nan 0.000 0.443 203 I N -0.282 120.343 120.570 0.092 0.000 2.179 203 I HA -0.241 3.932 4.170 0.006 0.000 0.242 203 I C 2.304 178.526 176.117 0.175 0.000 1.088 203 I CA 1.848 63.220 61.300 0.120 0.000 1.357 203 I CB -0.386 37.638 38.000 0.040 0.000 1.051 203 I HN 0.371 nan 8.210 nan 0.000 0.409 204 D N 0.436 120.919 120.400 0.138 0.000 2.097 204 D HA -0.173 4.471 4.640 0.006 0.000 0.195 204 D C 2.268 178.705 176.300 0.228 0.000 0.989 204 D CA 1.601 55.681 54.000 0.133 0.000 0.827 204 D CB 0.049 40.911 40.800 0.102 0.000 0.966 204 D HN 0.089 nan 8.370 nan 0.000 0.456 205 S N -0.987 114.893 115.700 0.300 0.000 2.365 205 S HA -0.251 4.223 4.470 0.006 0.000 0.225 205 S C 1.846 176.636 174.600 0.317 0.000 1.039 205 S CA 1.323 59.741 58.200 0.363 0.000 1.033 205 S CB -0.611 62.842 63.200 0.421 0.000 0.887 205 S HN 0.453 nan 8.310 nan 0.000 0.447 206 H N 1.431 120.677 119.070 0.294 0.000 2.321 206 H HA -0.010 4.549 4.556 0.005 0.000 0.300 206 H C 2.468 177.901 175.328 0.176 0.000 1.087 206 H CA 1.959 58.135 56.048 0.214 0.000 1.319 206 H CB -0.258 29.681 29.762 0.295 0.000 1.379 206 H HN 0.288 nan 8.280 nan 0.000 0.501 207 R N 0.757 121.480 120.500 0.372 0.000 2.083 207 R HA -0.138 4.205 4.340 0.006 0.000 0.237 207 R C 2.484 178.919 176.300 0.226 0.000 1.137 207 R CA 1.973 58.218 56.100 0.241 0.000 0.951 207 R CB 0.062 30.377 30.300 0.025 0.000 0.851 207 R HN 0.300 nan 8.270 nan 0.000 0.434 208 K N 0.212 120.767 120.400 0.257 0.000 1.984 208 K HA -0.115 4.209 4.320 0.006 0.000 0.209 208 K C 2.176 179.062 176.600 0.477 0.000 1.046 208 K CA 1.562 58.094 56.287 0.408 0.000 0.934 208 K CB -0.267 32.549 32.500 0.526 0.000 0.717 208 K HN 0.151 nan 8.250 nan 0.000 0.438 209 L N 1.100 122.511 121.223 0.314 0.000 2.127 209 L HA -0.208 4.135 4.340 0.006 0.000 0.211 209 L C 2.292 179.321 176.870 0.266 0.000 1.089 209 L CA 0.963 55.923 54.840 0.200 0.000 0.757 209 L CB -0.298 41.672 42.059 -0.148 0.000 0.899 209 L HN 0.131 nan 8.230 nan 0.000 0.434 210 S N -2.015 113.777 115.700 0.153 0.000 2.447 210 S HA -0.196 4.277 4.470 0.006 0.000 0.233 210 S C 1.844 176.542 174.600 0.162 0.000 1.006 210 S CA 0.614 58.891 58.200 0.128 0.000 0.957 210 S CB -0.417 62.854 63.200 0.119 0.000 0.773 210 S HN 0.544 nan 8.310 nan 0.000 0.507 211 H N -1.051 118.020 119.070 0.001 0.000 2.423 211 H HA -0.084 4.475 4.556 0.005 0.000 0.297 211 H C 1.033 176.070 175.328 -0.486 0.000 1.075 211 H CA 1.354 57.233 56.048 -0.282 0.000 1.342 211 H CB 0.119 29.592 29.762 -0.481 0.000 1.395 211 H HN 0.487 nan 8.280 nan 0.000 0.530 212 Y N -1.624 118.642 120.300 -0.057 0.000 2.462 212 Y HA 0.200 4.753 4.550 0.005 0.000 0.253 212 Y C -0.384 175.117 175.900 -0.665 0.000 1.095 212 Y CA -0.345 57.503 58.100 -0.419 0.000 1.283 212 Y CB 0.616 38.765 38.460 -0.518 0.000 1.138 212 Y HN -0.028 nan 8.280 nan 0.000 0.522 213 F N -0.869 119.112 119.950 0.052 0.000 2.577 213 F HA 0.328 4.858 4.527 0.006 0.000 0.318 213 F C 1.115 176.920 175.800 0.010 0.000 1.065 213 F CA -0.998 57.006 58.000 0.007 0.000 0.929 213 F CB 1.721 40.696 39.000 -0.041 0.000 1.237 213 F HN -0.253 nan 8.300 nan 0.000 0.468 214 S N -1.249 114.572 115.700 0.201 0.000 2.548 214 S HA 0.121 4.594 4.470 0.006 0.000 0.215 214 S C -0.224 174.462 174.600 0.144 0.000 0.976 214 S CA 0.177 58.458 58.200 0.135 0.000 0.908 214 S CB -0.243 63.019 63.200 0.103 0.000 0.781 214 S HN 0.660 nan 8.310 nan 0.000 0.519 215 D N 0.332 120.830 120.400 0.165 0.000 2.686 215 D HA 0.541 5.184 4.640 0.006 0.000 0.249 215 D C -1.587 174.785 176.300 0.120 0.000 1.260 215 D CA -0.406 53.689 54.000 0.158 0.000 0.910 215 D CB 2.061 42.979 40.800 0.198 0.000 1.323 215 D HN 0.026 nan 8.370 nan 0.000 0.561 216 V N 3.134 123.078 119.914 0.051 0.000 2.577 216 V HA 0.978 5.101 4.120 0.006 0.000 0.303 216 V C 0.646 176.701 176.094 -0.065 0.000 1.042 216 V CA -0.276 61.958 62.300 -0.110 0.000 0.872 216 V CB 1.390 32.974 31.823 -0.398 0.000 0.998 216 V HN 0.696 nan 8.190 nan 0.000 0.423 217 G N 2.924 111.695 108.800 -0.048 0.000 2.731 217 G HA2 0.798 4.761 3.960 0.006 0.000 0.309 217 G HA3 0.798 4.761 3.960 0.006 0.000 0.309 217 G C -1.986 172.684 174.900 -0.383 0.000 1.273 217 G CA -0.490 44.594 45.100 -0.027 0.000 0.798 217 G HN 0.352 nan 8.290 nan 0.000 0.509 218 F N -0.381 119.713 119.950 0.241 0.000 2.603 218 F HA 0.700 5.229 4.527 0.002 0.000 0.317 218 F C -0.286 175.586 175.800 0.120 0.000 1.066 218 F CA -0.764 57.343 58.000 0.178 0.000 0.941 218 F CB 2.313 41.362 39.000 0.081 0.000 1.291 218 F HN 0.694 nan 8.300 nan 0.000 0.472 219 Y N -0.235 120.098 120.300 0.055 0.000 2.693 219 Y HA 0.895 5.447 4.550 0.004 0.000 0.331 219 Y C -1.362 174.574 175.900 0.060 0.000 1.092 219 Y CA -1.438 56.505 58.100 -0.263 0.000 1.131 219 Y CB 1.107 38.965 38.460 -1.004 0.000 1.318 219 Y HN 0.591 nan 8.280 nan 0.000 0.510 220 Q N 1.012 120.895 119.800 0.138 0.000 2.462 220 Q HA 0.913 5.257 4.340 0.006 0.000 0.285 220 Q C -1.931 174.209 176.000 0.233 0.000 1.035 220 Q CA -0.838 55.059 55.803 0.158 0.000 0.799 220 Q CB 2.179 30.940 28.738 0.038 0.000 1.452 220 Q HN 1.275 nan 8.270 nan 0.000 0.404 221 A N 0.378 123.356 122.820 0.264 0.000 2.604 221 A HA 0.915 5.238 4.320 0.006 0.000 0.295 221 A C -1.590 176.068 177.584 0.124 0.000 1.067 221 A CA -0.479 51.682 52.037 0.207 0.000 0.683 221 A CB 1.627 20.745 19.000 0.196 0.000 1.281 221 A HN 1.336 nan 8.150 nan 0.000 0.407 222 A N 1.318 124.178 122.820 0.066 0.000 2.273 222 A HA 0.654 4.978 4.320 0.006 0.000 0.320 222 A C -0.862 176.704 177.584 -0.031 0.000 1.358 222 A CA -0.227 51.831 52.037 0.035 0.000 0.910 222 A CB -0.411 18.619 19.000 0.050 0.000 1.159 222 A HN 0.670 nan 8.150 nan 0.000 0.526 223 I N 4.945 125.508 120.570 -0.012 0.000 2.297 223 I HA 0.308 4.482 4.170 0.006 0.000 0.291 223 I C -1.520 174.541 176.117 -0.093 0.000 1.033 223 I CA -1.710 59.529 61.300 -0.102 0.000 1.253 223 I CB 1.509 39.452 38.000 -0.096 0.000 1.396 223 I HN 0.423 nan 8.210 nan 0.000 0.476 224 P HA -0.185 nan 4.420 nan 0.000 0.218 224 P C 1.197 178.468 177.300 -0.050 0.000 1.154 224 P CA 1.585 64.688 63.100 0.005 0.000 0.872 224 P CB 0.097 31.877 31.700 0.133 0.000 0.790 225 T N -3.029 111.394 114.554 -0.218 0.000 3.100 225 T HA 0.011 4.365 4.350 0.006 0.000 0.253 225 T C -0.015 174.617 174.700 -0.113 0.000 1.118 225 T CA 0.436 62.375 62.100 -0.269 0.000 1.058 225 T CB -0.399 68.180 68.868 -0.481 0.000 0.953 225 T HN -0.027 nan 8.240 nan 0.000 0.515 226 Y N 1.725 122.032 120.300 0.012 0.000 2.594 226 Y HA 0.399 4.952 4.550 0.005 0.000 0.342 226 Y C 0.008 175.978 175.900 0.117 0.000 1.010 226 Y CA -2.863 55.270 58.100 0.056 0.000 1.270 226 Y CB -0.772 37.685 38.460 -0.004 0.000 1.125 226 Y HN 0.154 nan 8.280 nan 0.000 0.513 227 Y N 1.894 122.333 120.300 0.232 0.000 2.511 227 Y HA 0.413 4.967 4.550 0.008 0.000 0.332 227 Y C 1.071 177.091 175.900 0.201 0.000 1.177 227 Y CA 0.903 59.117 58.100 0.190 0.000 1.422 227 Y CB 0.734 39.339 38.460 0.240 0.000 1.271 227 Y HN 0.803 nan 8.280 nan 0.000 0.550 228 G N 2.780 111.243 108.800 -0.562 0.000 2.186 228 G HA2 0.317 4.281 3.960 0.006 0.000 0.130 228 G HA3 0.317 4.281 3.960 0.006 0.000 0.130 228 G C 0.409 175.171 174.900 -0.230 0.000 1.031 228 G CA 0.097 44.943 45.100 -0.424 0.000 0.697 228 G HN 1.923 nan 8.290 nan 0.000 0.494 229 G N -0.290 108.368 108.800 -0.237 0.000 2.498 229 G HA2 0.051 4.014 3.960 0.006 0.000 0.245 229 G HA3 0.051 4.014 3.960 0.006 0.000 0.245 229 G C 0.587 175.473 174.900 -0.023 0.000 1.204 229 G CA 0.230 45.255 45.100 -0.126 0.000 0.933 229 G HN 2.013 nan 8.290 nan 0.000 0.574 230 I N -0.828 119.755 120.570 0.021 0.000 2.720 230 I HA 0.695 4.869 4.170 0.006 0.000 0.287 230 I C 0.538 176.648 176.117 -0.011 0.000 1.090 230 I CA -0.484 60.830 61.300 0.023 0.000 1.384 230 I CB 1.163 39.181 38.000 0.030 0.000 1.420 230 I HN 0.952 nan 8.210 nan 0.000 0.575 231 M N 4.829 124.387 119.600 -0.069 0.000 2.598 231 M HA 0.527 5.010 4.480 0.006 0.000 0.317 231 M C -1.107 174.941 176.300 -0.421 0.000 1.201 231 M CA -0.087 55.072 55.300 -0.234 0.000 0.971 231 M CB 2.050 34.502 32.600 -0.247 0.000 1.657 231 M HN 0.755 nan 8.290 nan 0.000 0.470 232 T N 3.247 117.473 114.554 -0.547 0.000 2.841 232 T HA 0.623 4.976 4.350 0.006 0.000 0.283 232 T C -1.362 172.975 174.700 -0.605 0.000 1.000 232 T CA -0.255 61.570 62.100 -0.459 0.000 0.977 232 T CB 0.685 69.355 68.868 -0.331 0.000 0.979 232 T HN 0.445 nan 8.240 nan 0.000 0.446 233 F N 1.802 121.635 119.950 -0.196 0.000 2.449 233 F HA 0.636 5.165 4.527 0.003 0.000 0.342 233 F C 0.696 176.483 175.800 -0.021 0.000 1.127 233 F CA -1.109 56.702 58.000 -0.315 0.000 0.975 233 F CB 1.091 39.453 39.000 -1.062 0.000 1.146 233 F HN 0.681 nan 8.300 nan 0.000 0.444 234 A N 4.263 127.224 122.820 0.234 0.000 2.407 234 A HA 0.298 4.621 4.320 0.006 0.000 0.248 234 A C -1.072 176.584 177.584 0.120 0.000 1.082 234 A CA -0.294 51.771 52.037 0.046 0.000 0.785 234 A CB 0.402 19.445 19.000 0.072 0.000 1.020 234 A HN 0.884 nan 8.150 nan 0.000 0.489 235 W N 1.710 122.890 121.300 -0.200 0.000 2.715 235 W HA 0.584 5.253 4.660 0.015 0.000 0.331 235 W C -1.156 175.246 176.519 -0.194 0.000 1.031 235 W CA -0.427 56.880 57.345 -0.064 0.000 1.237 235 W CB 1.701 31.231 29.460 0.117 0.000 1.378 235 W HN 0.983 nan 8.180 nan 0.000 0.454 236 A N 4.008 126.525 122.820 -0.505 0.000 2.422 236 A HA 0.764 5.088 4.320 0.006 0.000 0.302 236 A C -1.123 175.962 177.584 -0.832 0.000 1.041 236 A CA -0.418 51.199 52.037 -0.701 0.000 0.708 236 A CB 2.217 20.534 19.000 -1.137 0.000 1.257 236 A HN 0.484 nan 8.150 nan 0.000 0.414 237 T N -0.032 114.277 114.554 -0.410 0.000 2.827 237 T HA 0.382 4.736 4.350 0.006 0.000 0.328 237 T C -0.967 173.846 174.700 0.189 0.000 1.598 237 T CA -0.275 61.772 62.100 -0.089 0.000 1.043 237 T CB 1.405 70.165 68.868 -0.179 0.000 1.447 237 T HN 0.417 nan 8.240 nan 0.000 0.491 238 D N 1.392 121.927 120.400 0.225 0.000 2.349 238 D HA 0.139 4.782 4.640 0.006 0.000 0.215 238 D C 0.409 176.780 176.300 0.118 0.000 1.016 238 D CA 0.344 54.444 54.000 0.166 0.000 0.870 238 D CB 0.197 41.075 40.800 0.130 0.000 0.917 238 D HN 0.375 nan 8.370 nan 0.000 0.524 239 N N 1.529 120.293 118.700 0.107 0.000 2.558 239 N HA -0.029 4.715 4.740 0.006 0.000 0.233 239 N C 0.203 175.792 175.510 0.131 0.000 1.038 239 N CA -0.171 52.936 53.050 0.095 0.000 0.934 239 N CB 0.666 39.191 38.487 0.063 0.000 1.175 239 N HN -0.081 nan 8.380 nan 0.000 0.512 240 D N 2.073 122.553 120.400 0.133 0.000 2.363 240 D HA -0.024 4.620 4.640 0.006 0.000 0.226 240 D C 1.045 177.472 176.300 0.210 0.000 1.020 240 D CA 0.130 54.236 54.000 0.176 0.000 0.892 240 D CB 0.078 40.968 40.800 0.151 0.000 0.900 240 D HN 0.373 nan 8.370 nan 0.000 0.531 241 A N 0.559 123.473 122.820 0.157 0.000 1.975 241 A HA 0.117 4.441 4.320 0.006 0.000 0.215 241 A C 2.354 180.010 177.584 0.119 0.000 1.170 241 A CA 0.164 52.288 52.037 0.146 0.000 0.656 241 A CB -0.576 18.474 19.000 0.084 0.000 0.821 241 A HN 0.263 nan 8.150 nan 0.000 0.449 242 L N -0.056 121.247 121.223 0.135 0.000 2.187 242 L HA -0.178 4.165 4.340 0.006 0.000 0.213 242 L C 2.456 179.354 176.870 0.048 0.000 1.100 242 L CA 1.743 56.682 54.840 0.165 0.000 0.765 242 L CB -0.399 41.849 42.059 0.314 0.000 0.904 242 L HN 0.615 nan 8.230 nan 0.000 0.437 243 R N -1.531 118.833 120.500 -0.227 0.000 2.466 243 R HA 0.044 4.387 4.340 0.006 0.000 0.279 243 R C 0.364 176.023 176.300 -1.068 0.000 0.976 243 R CA 0.038 55.542 56.100 -0.992 0.000 1.081 243 R CB -0.034 29.277 30.300 -1.649 0.000 1.215 243 R HN 0.387 nan 8.270 nan 0.000 0.546 244 H N 0.837 119.742 119.070 -0.275 0.000 2.510 244 H HA 0.271 4.828 4.556 0.001 0.000 0.266 244 H C -0.083 175.168 175.328 -0.129 0.000 1.146 244 H CA -0.448 55.480 56.048 -0.200 0.000 0.993 244 H CB 0.466 30.155 29.762 -0.122 0.000 1.727 244 H HN 0.072 nan 8.280 nan 0.000 0.590 245 L N 2.188 123.373 121.223 -0.064 0.000 2.426 245 L HA 0.062 4.406 4.340 0.006 0.000 0.271 245 L C 1.101 177.944 176.870 -0.045 0.000 1.169 245 L CA -0.283 54.536 54.840 -0.034 0.000 0.836 245 L CB 0.688 42.724 42.059 -0.038 0.000 1.112 245 L HN 0.212 nan 8.230 nan 0.000 0.465 246 S N 0.129 115.811 115.700 -0.031 0.000 2.572 246 S HA -0.047 4.427 4.470 0.006 0.000 0.279 246 S C 1.079 175.645 174.600 -0.056 0.000 1.341 246 S CA -0.016 58.164 58.200 -0.033 0.000 1.043 246 S CB 1.346 64.533 63.200 -0.022 0.000 0.887 246 S HN 0.778 nan 8.310 nan 0.000 0.516 247 T N 0.456 114.977 114.554 -0.055 0.000 2.915 247 T HA -0.158 4.195 4.350 0.006 0.000 0.269 247 T C 1.515 176.171 174.700 -0.073 0.000 1.071 247 T CA 1.767 63.818 62.100 -0.081 0.000 1.132 247 T CB -0.720 68.107 68.868 -0.068 0.000 0.878 247 T HN 0.850 nan 8.240 nan 0.000 0.479 248 E N -0.106 120.067 120.200 -0.045 0.000 2.049 248 E HA -0.192 4.161 4.350 0.006 0.000 0.198 248 E C 2.135 178.721 176.600 -0.023 0.000 1.007 248 E CA 1.749 58.133 56.400 -0.027 0.000 0.809 248 E CB -0.404 29.286 29.700 -0.016 0.000 0.749 248 E HN 0.552 nan 8.360 nan 0.000 0.450 249 I N 0.890 121.443 120.570 -0.029 0.000 2.252 249 I HA -0.234 3.940 4.170 0.006 0.000 0.245 249 I C 1.988 178.089 176.117 -0.026 0.000 1.102 249 I CA 0.987 62.276 61.300 -0.018 0.000 1.385 249 I CB -0.223 37.767 38.000 -0.017 0.000 1.064 249 I HN 0.262 nan 8.210 nan 0.000 0.414 250 I N 0.451 120.974 120.570 -0.079 0.000 2.208 250 I HA -0.300 3.873 4.170 0.006 0.000 0.245 250 I C 2.493 178.609 176.117 -0.002 0.000 1.097 250 I CA 1.533 62.763 61.300 -0.116 0.000 1.363 250 I CB -1.736 36.057 38.000 -0.345 0.000 1.051 250 I HN 0.396 nan 8.210 nan 0.000 0.413 251 Q N 1.544 121.337 119.800 -0.012 0.000 2.061 251 Q HA -0.158 4.185 4.340 0.006 0.000 0.204 251 Q C 2.240 178.313 176.000 0.121 0.000 0.984 251 Q CA 2.573 58.416 55.803 0.067 0.000 0.846 251 Q CB -0.497 28.251 28.738 0.017 0.000 0.902 251 Q HN 0.446 nan 8.270 nan 0.000 0.421 252 A N 0.848 123.705 122.820 0.061 0.000 1.865 252 A HA -0.237 4.086 4.320 0.006 0.000 0.217 252 A C 2.146 179.769 177.584 0.065 0.000 1.191 252 A CA 1.861 53.929 52.037 0.053 0.000 0.623 252 A CB -0.619 18.400 19.000 0.032 0.000 0.826 252 A HN 0.483 nan 8.150 nan 0.000 0.444 253 R N -2.117 118.428 120.500 0.075 0.000 2.120 253 R HA -0.106 4.237 4.340 0.006 0.000 0.234 253 R C 1.989 178.357 176.300 0.112 0.000 1.123 253 R CA 1.438 57.585 56.100 0.079 0.000 0.975 253 R CB -0.540 29.804 30.300 0.074 0.000 0.866 253 R HN 0.587 nan 8.270 nan 0.000 0.446 254 F N 2.155 122.107 119.950 0.003 0.000 2.146 254 F HA -0.143 4.389 4.527 0.009 0.000 0.298 254 F C 2.594 178.382 175.800 -0.020 0.000 1.096 254 F CA 1.290 59.294 58.000 0.007 0.000 1.275 254 F CB -0.557 38.474 39.000 0.052 0.000 1.008 254 F HN -0.082 nan 8.300 nan 0.000 0.480 255 L N -0.135 121.066 121.223 -0.037 0.000 2.079 255 L HA 0.356 4.699 4.340 0.006 0.000 0.210 255 L C 1.324 178.077 176.870 -0.194 0.000 1.081 255 L CA 1.751 56.510 54.840 -0.135 0.000 0.752 255 L CB -1.906 40.135 42.059 -0.029 0.000 0.896 255 L HN 0.463 nan 8.230 nan 0.000 0.433 256 A N -2.505 120.238 122.820 -0.129 0.000 2.589 256 A HA 0.784 5.107 4.320 0.006 0.000 0.296 256 A C 0.235 177.770 177.584 -0.081 0.000 1.062 256 A CA 0.115 52.071 52.037 -0.135 0.000 0.686 256 A CB -0.084 18.861 19.000 -0.091 0.000 1.282 256 A HN 1.896 nan 8.150 nan 0.000 0.404 257 S N 0.396 116.043 115.700 -0.088 0.000 2.537 257 S HA 0.489 4.963 4.470 0.006 0.000 0.286 257 S C 0.766 175.203 174.600 -0.272 0.000 1.299 257 S CA 0.361 58.472 58.200 -0.150 0.000 1.067 257 S CB 0.041 63.162 63.200 -0.132 0.000 0.864 257 S HN 1.983 nan 8.310 nan 0.000 0.494 258 G N 1.175 109.809 108.800 -0.276 0.000 2.442 258 G HA2 0.531 4.494 3.960 0.006 0.000 0.249 258 G HA3 0.531 4.494 3.960 0.006 0.000 0.249 258 G C -0.448 174.214 174.900 -0.396 0.000 1.263 258 G CA -0.250 44.622 45.100 -0.379 0.000 0.846 258 G HN 0.715 nan 8.290 nan 0.000 0.555 259 L N 0.361 121.276 121.223 -0.514 0.000 2.393 259 L HA 0.755 5.099 4.340 0.006 0.000 0.260 259 L C 0.251 176.977 176.870 -0.239 0.000 1.002 259 L CA -1.081 53.551 54.840 -0.347 0.000 0.818 259 L CB 2.301 44.136 42.059 -0.375 0.000 1.369 259 L HN 0.622 nan 8.230 nan 0.000 0.412 260 K N 0.720 121.068 120.400 -0.088 0.000 2.394 260 K HA 0.710 5.033 4.320 0.006 0.000 0.260 260 K C -1.096 175.552 176.600 0.080 0.000 0.967 260 K CA -0.415 55.878 56.287 0.010 0.000 0.855 260 K CB 1.227 33.716 32.500 -0.018 0.000 1.101 260 K HN 0.645 nan 8.250 nan 0.000 0.433 261 C N 1.482 120.898 119.300 0.194 0.000 2.562 261 C HA 0.571 5.034 4.460 0.006 0.000 0.332 261 C C 1.573 176.694 174.990 0.219 0.000 1.201 261 C CA -0.655 58.510 59.018 0.245 0.000 1.803 261 C CB 1.658 29.629 27.740 0.386 0.000 2.328 261 C HN 1.063 nan 8.230 nan 0.000 0.500 262 R N -0.197 120.460 120.500 0.261 0.000 2.206 262 R HA 0.059 4.403 4.340 0.006 0.000 0.198 262 R C 0.805 177.380 176.300 0.458 0.000 0.986 262 R CA 0.884 57.110 56.100 0.210 0.000 1.029 262 R CB 0.210 30.405 30.300 -0.175 0.000 0.966 262 R HN 0.841 nan 8.270 nan 0.000 0.487 263 Y N -0.585 119.991 120.300 0.459 0.000 2.569 263 Y HA 0.114 4.667 4.550 0.005 0.000 0.278 263 Y C 0.257 176.285 175.900 0.213 0.000 1.130 263 Y CA -0.490 57.807 58.100 0.330 0.000 1.280 263 Y CB 0.117 38.724 38.460 0.244 0.000 1.379 263 Y HN -0.151 nan 8.280 nan 0.000 0.508 264 Y N 3.720 124.217 120.300 0.328 0.000 2.702 264 Y HA 0.207 4.762 4.550 0.008 0.000 0.336 264 Y C -0.452 175.432 175.900 -0.026 0.000 1.235 264 Y CA 0.574 58.779 58.100 0.175 0.000 1.492 264 Y CB 0.126 38.737 38.460 0.252 0.000 1.308 264 Y HN 0.485 nan 8.280 nan 0.000 0.589 265 N N 3.275 121.502 118.700 -0.789 0.000 3.046 265 N HA 0.335 5.079 4.740 0.006 0.000 0.243 265 N C -2.944 171.954 175.510 -1.020 0.000 1.452 265 N CA -1.650 50.889 53.050 -0.851 0.000 0.882 265 N CB 1.446 39.683 38.487 -0.417 0.000 1.425 265 N HN 0.138 nan 8.380 nan 0.000 0.517 266 P HA -0.043 nan 4.420 nan 0.000 0.218 266 P C 1.026 178.148 177.300 -0.297 0.000 1.149 266 P CA 2.169 64.976 63.100 -0.488 0.000 0.817 266 P CB -0.039 31.463 31.700 -0.330 0.000 0.785 267 A N -0.188 122.477 122.820 -0.258 0.000 1.883 267 A HA -0.193 4.130 4.320 0.006 0.000 0.217 267 A C 2.160 179.650 177.584 -0.157 0.000 1.186 267 A CA 1.460 53.399 52.037 -0.164 0.000 0.624 267 A CB -1.557 17.359 19.000 -0.141 0.000 0.822 267 A HN 0.044 nan 8.150 nan 0.000 0.444 268 I N -0.680 119.742 120.570 -0.247 0.000 2.226 268 I HA -0.233 3.941 4.170 0.006 0.000 0.245 268 I C 2.310 178.350 176.117 -0.128 0.000 1.100 268 I CA 2.145 63.326 61.300 -0.199 0.000 1.374 268 I CB -1.488 36.354 38.000 -0.264 0.000 1.057 268 I HN 0.674 nan 8.210 nan 0.000 0.413 269 H N 0.673 119.535 119.070 -0.348 0.000 2.267 269 H HA -0.170 4.388 4.556 0.003 0.000 0.297 269 H C 2.283 177.600 175.328 -0.019 0.000 1.080 269 H CA 2.568 58.499 56.048 -0.196 0.000 1.278 269 H CB 0.137 29.771 29.762 -0.214 0.000 1.365 269 H HN 0.119 nan 8.280 nan 0.000 0.489 270 T N 0.178 114.878 114.554 0.242 0.000 2.720 270 T HA -0.180 4.174 4.350 0.006 0.000 0.268 270 T C 2.104 176.904 174.700 0.167 0.000 1.037 270 T CA 1.301 63.531 62.100 0.216 0.000 1.144 270 T CB -0.604 68.305 68.868 0.069 0.000 0.864 270 T HN 0.581 nan 8.240 nan 0.000 0.444 271 A N 1.100 123.961 122.820 0.068 0.000 2.014 271 A HA 0.315 4.639 4.320 0.006 0.000 0.218 271 A C 2.606 180.218 177.584 0.048 0.000 1.163 271 A CA 1.473 53.539 52.037 0.048 0.000 0.652 271 A CB -0.895 18.110 19.000 0.007 0.000 0.808 271 A HN 0.488 nan 8.150 nan 0.000 0.449 272 A N -0.928 121.892 122.820 0.000 0.000 2.042 272 A HA -0.131 4.192 4.320 0.006 0.000 0.222 272 A C 1.715 179.218 177.584 -0.134 0.000 1.167 272 A CA 1.621 53.610 52.037 -0.079 0.000 0.649 272 A CB -0.766 18.102 19.000 -0.219 0.000 0.809 272 A HN 0.522 nan 8.150 nan 0.000 0.457 273 F N -0.251 119.681 119.950 -0.030 0.000 2.789 273 F HA 0.353 4.881 4.527 0.002 0.000 0.300 273 F C 1.502 177.294 175.800 -0.013 0.000 1.132 273 F CA 0.130 58.101 58.000 -0.049 0.000 1.404 273 F CB -0.013 38.874 39.000 -0.188 0.000 1.114 273 F HN 0.180 nan 8.300 nan 0.000 0.584 274 A N 1.849 124.747 122.820 0.130 0.000 2.451 274 A HA 0.472 4.795 4.320 0.006 0.000 0.266 274 A C -0.224 177.385 177.584 0.042 0.000 1.119 274 A CA -0.119 51.964 52.037 0.077 0.000 0.786 274 A CB -0.190 18.841 19.000 0.052 0.000 1.061 274 A HN 0.254 nan 8.150 nan 0.000 0.503 275 L N 4.590 125.826 121.223 0.022 0.000 2.325 275 L HA 0.442 4.785 4.340 0.006 0.000 0.278 275 L C -1.941 174.874 176.870 -0.092 0.000 1.023 275 L CA -2.167 52.649 54.840 -0.041 0.000 0.811 275 L CB 1.870 43.907 42.059 -0.037 0.000 1.249 275 L HN 0.517 nan 8.230 nan 0.000 0.431 276 P HA -0.002 nan 4.420 nan 0.000 0.269 276 P C -0.081 177.063 177.300 -0.259 0.000 1.215 276 P CA -0.271 62.716 63.100 -0.189 0.000 0.780 276 P CB 0.938 32.494 31.700 -0.240 0.000 0.898 277 Q N 2.147 121.889 119.800 -0.098 0.000 2.084 277 Q HA -0.210 4.133 4.340 0.006 0.000 0.202 277 Q C 2.119 178.090 176.000 -0.047 0.000 0.978 277 Q CA 2.058 57.836 55.803 -0.042 0.000 0.844 277 Q CB -1.354 27.402 28.738 0.029 0.000 0.898 277 Q HN 0.652 nan 8.270 nan 0.000 0.426 278 Y N -1.360 118.934 120.300 -0.009 0.000 2.207 278 Y HA -0.170 4.385 4.550 0.008 0.000 0.287 278 Y C 1.787 177.660 175.900 -0.044 0.000 1.156 278 Y CA 0.987 59.068 58.100 -0.031 0.000 1.182 278 Y CB -0.788 37.646 38.460 -0.043 0.000 0.979 278 Y HN 0.176 nan 8.280 nan 0.000 0.521 279 L N 1.230 122.066 121.223 -0.645 0.000 2.046 279 L HA -0.175 4.168 4.340 0.006 0.000 0.208 279 L C 2.267 179.026 176.870 -0.185 0.000 1.077 279 L CA 1.692 56.276 54.840 -0.427 0.000 0.747 279 L CB -1.162 40.558 42.059 -0.566 0.000 0.896 279 L HN 0.440 nan 8.230 nan 0.000 0.432 280 Q N -0.973 118.741 119.800 -0.143 0.000 2.079 280 Q HA -0.183 4.161 4.340 0.006 0.000 0.200 280 Q C 1.816 177.798 176.000 -0.031 0.000 0.974 280 Q CA 1.488 57.257 55.803 -0.056 0.000 0.840 280 Q CB -0.125 28.594 28.738 -0.032 0.000 0.898 280 Q HN 0.502 nan 8.270 nan 0.000 0.430 281 D N 0.779 121.166 120.400 -0.022 0.000 2.123 281 D HA -0.159 4.485 4.640 0.006 0.000 0.196 281 D C 1.796 178.092 176.300 -0.006 0.000 0.992 281 D CA 1.438 55.438 54.000 -0.001 0.000 0.833 281 D CB -0.207 40.606 40.800 0.021 0.000 0.954 281 D HN 0.249 nan 8.370 nan 0.000 0.455 282 A N 0.649 123.464 122.820 -0.008 0.000 1.883 282 A HA -0.146 4.177 4.320 0.006 0.000 0.217 282 A C 2.429 179.996 177.584 -0.029 0.000 1.186 282 A CA 1.073 53.102 52.037 -0.013 0.000 0.624 282 A CB -0.833 18.159 19.000 -0.013 0.000 0.822 282 A HN 0.237 nan 8.150 nan 0.000 0.444 283 L N -0.806 120.391 121.223 -0.043 0.000 2.141 283 L HA -0.162 4.181 4.340 0.006 0.000 0.209 283 L C 3.030 179.857 176.870 -0.072 0.000 1.094 283 L CA 0.766 55.564 54.840 -0.069 0.000 0.763 283 L CB -0.621 41.410 42.059 -0.047 0.000 0.908 283 L HN 0.442 nan 8.230 nan 0.000 0.437 284 A N 0.646 123.445 122.820 -0.035 0.000 1.997 284 A HA -0.309 4.014 4.320 0.006 0.000 0.221 284 A C 2.538 180.110 177.584 -0.020 0.000 1.172 284 A CA 2.233 54.258 52.037 -0.020 0.000 0.645 284 A CB -0.769 18.228 19.000 -0.005 0.000 0.813 284 A HN 0.587 nan 8.150 nan 0.000 0.454 285 S N -0.516 115.171 115.700 -0.023 0.000 2.383 285 S HA -0.163 4.311 4.470 0.006 0.000 0.229 285 S C 0.977 175.573 174.600 -0.007 0.000 1.030 285 S CA 0.844 59.038 58.200 -0.010 0.000 1.002 285 S CB -0.523 62.673 63.200 -0.006 0.000 0.829 285 S HN 0.598 nan 8.310 nan 0.000 0.467 286 Q N 3.667 123.439 119.800 -0.046 0.000 2.262 286 Q HA 0.301 4.645 4.340 0.006 0.000 0.272 286 Q C -1.707 174.305 176.000 0.021 0.000 1.076 286 Q CA -0.988 54.793 55.803 -0.037 0.000 0.905 286 Q CB 0.129 28.722 28.738 -0.241 0.000 1.182 286 Q HN 0.531 nan 8.270 nan 0.000 0.390 287 P HA 0.000 nan 4.420 nan 0.000 0.216 287 P CA 0.000 63.151 63.100 0.084 0.000 0.800 287 P CB 0.000 31.752 31.700 0.086 0.000 0.726