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 3epe_1_B DATA FIRST_RESID 1 DATA SEQUENCE TVVVTTIMES PYVMYKKNHE MFEGNDKYEG YCVDLASEIA KHIGIKYKIA DATA SEQUENCE IVPDGKYGAR DADTKIWNGM VGELVYGKAE IAIAPLTITL VREEVIDFSK DATA SEQUENCE PFMSLGISIM IKKGTPIESA EDLAKQTEIA YGTLDSGSTK EFFRRSKIAV DATA SEQUENCE YEKMWTYMRS AEPSVFTRTT AEGVARVRKS KGKFAFLLES TMNEYTEQRK DATA SEQUENCE PcDTMKVGGN LDSKGYGVAT PKGSSLRTPV NLAVLKLSEA GVLDKLKNKW DATA SEQUENCE WYDKGEc 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.723 174.700 0.038 0.000 1.109 1 T CA 0.000 62.117 62.100 0.028 0.000 1.349 1 T CB 0.000 68.874 68.868 0.010 0.000 0.612 2 V N 3.435 123.387 119.914 0.064 0.000 2.508 2 V HA 0.235 4.356 4.120 0.001 0.000 0.281 2 V C 0.640 176.777 176.094 0.072 0.000 1.041 2 V CA -0.419 61.917 62.300 0.059 0.000 1.016 2 V CB 1.238 33.098 31.823 0.062 0.000 0.984 2 V HN 0.732 nan 8.190 nan 0.000 0.478 3 V N 6.515 126.451 119.914 0.036 0.000 2.455 3 V HA 0.171 4.292 4.120 0.001 0.000 0.273 3 V C 0.177 176.280 176.094 0.015 0.000 1.045 3 V CA -0.222 62.096 62.300 0.030 0.000 0.976 3 V CB 1.354 33.184 31.823 0.011 0.000 0.993 3 V HN 0.609 nan 8.190 nan 0.000 0.475 4 V N 4.706 124.638 119.914 0.030 0.000 2.333 4 V HA 0.252 4.373 4.120 0.001 0.000 0.274 4 V C 0.557 176.620 176.094 -0.051 0.000 1.028 4 V CA -0.187 62.105 62.300 -0.013 0.000 0.851 4 V CB 1.532 33.361 31.823 0.011 0.000 1.000 4 V HN 0.936 nan 8.190 nan 0.000 0.456 5 T N 4.169 118.678 114.554 -0.074 0.000 2.869 5 T HA 0.517 4.868 4.350 0.001 0.000 0.295 5 T C -0.066 174.555 174.700 -0.131 0.000 0.987 5 T CA 0.321 62.363 62.100 -0.097 0.000 1.109 5 T CB 0.998 69.815 68.868 -0.085 0.000 0.932 5 T HN 0.919 nan 8.240 nan 0.000 0.518 6 T N 3.430 117.882 114.554 -0.171 0.000 2.671 6 T HA 0.657 5.008 4.350 0.001 0.000 0.300 6 T C -1.801 172.746 174.700 -0.256 0.000 1.238 6 T CA -0.673 61.300 62.100 -0.211 0.000 1.020 6 T CB 1.071 69.807 68.868 -0.220 0.000 1.503 6 T HN 0.669 nan 8.240 nan 0.000 0.497 7 I N 1.623 122.019 120.570 -0.290 0.000 2.686 7 I HA 0.495 4.666 4.170 0.001 0.000 0.295 7 I C -0.742 175.217 176.117 -0.264 0.000 1.114 7 I CA -1.217 59.894 61.300 -0.315 0.000 1.038 7 I CB 1.949 39.651 38.000 -0.496 0.000 1.238 7 I HN 0.568 nan 8.210 nan 0.000 0.420 8 M N 5.520 124.981 119.600 -0.232 0.000 2.350 8 M HA 0.251 4.732 4.480 0.001 0.000 0.338 8 M C -0.658 175.574 176.300 -0.113 0.000 1.559 8 M CA 0.397 55.578 55.300 -0.199 0.000 1.217 8 M CB -0.847 31.632 32.600 -0.201 0.000 1.808 8 M HN 0.402 nan 8.290 nan 0.000 0.458 9 E N 1.725 121.881 120.200 -0.074 0.000 2.313 9 E HA 0.358 4.709 4.350 0.001 0.000 0.280 9 E C -1.313 175.299 176.600 0.020 0.000 0.898 9 E CA -0.150 56.272 56.400 0.036 0.000 0.803 9 E CB 1.296 31.061 29.700 0.108 0.000 1.286 9 E HN 0.501 nan 8.360 nan 0.000 0.401 10 S N 5.541 121.182 115.700 -0.099 0.000 2.565 10 S HA 0.320 4.790 4.470 0.001 0.000 0.276 10 S C -1.935 172.116 174.600 -0.916 0.000 1.326 10 S CA -0.903 57.049 58.200 -0.413 0.000 1.045 10 S CB 1.009 64.053 63.200 -0.259 0.000 0.918 10 S HN 0.489 nan 8.310 nan 0.000 0.505 11 P HA 0.218 nan 4.420 nan 0.000 0.254 11 P C -0.169 176.600 177.300 -0.885 0.000 1.620 11 P CA -0.096 62.314 63.100 -1.150 0.000 1.050 11 P CB -0.108 30.806 31.700 -1.311 0.000 1.539 12 Y N -0.193 119.836 120.300 -0.452 0.000 2.206 12 Y HA 0.037 4.588 4.550 0.001 0.000 0.292 12 Y C 1.342 177.044 175.900 -0.330 0.000 1.123 12 Y CA 0.835 58.773 58.100 -0.270 0.000 1.142 12 Y CB -0.213 38.174 38.460 -0.122 0.000 1.006 12 Y HN -0.259 nan 8.280 nan 0.000 0.518 13 V N 1.446 121.276 119.914 -0.140 0.000 2.612 13 V HA 0.371 4.492 4.120 0.001 0.000 0.301 13 V C -0.634 175.338 176.094 -0.204 0.000 1.059 13 V CA -0.921 61.254 62.300 -0.208 0.000 0.886 13 V CB 1.662 33.339 31.823 -0.243 0.000 1.007 13 V HN 0.116 nan 8.190 nan 0.000 0.426 14 M N 3.324 122.823 119.600 -0.168 0.000 2.550 14 M HA 0.584 5.065 4.480 0.001 0.000 0.292 14 M C -1.445 174.847 176.300 -0.014 0.000 1.221 14 M CA -0.793 54.439 55.300 -0.114 0.000 0.873 14 M CB 2.811 35.363 32.600 -0.081 0.000 1.727 14 M HN 0.463 nan 8.290 nan 0.000 0.459 15 Y N 2.072 122.375 120.300 0.004 0.000 2.526 15 Y HA 0.116 4.667 4.550 0.001 0.000 0.330 15 Y C 0.591 176.511 175.900 0.033 0.000 1.156 15 Y CA 0.054 58.112 58.100 -0.070 0.000 1.419 15 Y CB 0.199 38.437 38.460 -0.370 0.000 1.250 15 Y HN 0.416 nan 8.280 nan 0.000 0.540 16 K N 2.329 122.877 120.400 0.247 0.000 2.494 16 K HA -0.064 4.257 4.320 0.001 0.000 0.273 16 K C 0.249 177.028 176.600 0.297 0.000 0.970 16 K CA -0.309 56.100 56.287 0.205 0.000 0.963 16 K CB 0.360 32.895 32.500 0.060 0.000 0.913 16 K HN 0.394 nan 8.250 nan 0.000 0.502 17 K N 2.753 123.295 120.400 0.236 0.000 2.530 17 K HA -0.145 4.175 4.320 0.001 0.000 0.280 17 K C -0.277 176.459 176.600 0.227 0.000 1.004 17 K CA 0.752 57.165 56.287 0.209 0.000 1.071 17 K CB -0.126 32.467 32.500 0.155 0.000 0.876 17 K HN 0.604 nan 8.250 nan 0.000 0.487 18 N N 2.400 121.155 118.700 0.091 0.000 2.727 18 N HA -0.268 4.473 4.740 0.001 0.000 0.249 18 N C 0.206 175.692 175.510 -0.040 0.000 1.048 18 N CA 1.302 54.313 53.050 -0.065 0.000 0.714 18 N CB -1.751 36.696 38.487 -0.067 0.000 0.959 18 N HN 0.882 nan 8.380 nan 0.000 0.544 19 H N -0.981 118.135 119.070 0.077 0.000 2.426 19 H HA -0.007 4.550 4.556 0.001 0.000 0.298 19 H C 1.554 176.872 175.328 -0.016 0.000 1.107 19 H CA 1.306 57.420 56.048 0.111 0.000 1.298 19 H CB 0.060 29.724 29.762 -0.163 0.000 1.377 19 H HN 0.239 nan 8.280 nan 0.000 0.519 20 E N 0.923 120.775 120.200 -0.579 0.000 2.333 20 E HA -0.143 4.208 4.350 0.001 0.000 0.198 20 E C 1.920 178.378 176.600 -0.237 0.000 1.007 20 E CA 1.365 57.546 56.400 -0.365 0.000 0.845 20 E CB -0.089 29.359 29.700 -0.421 0.000 0.766 20 E HN 0.869 nan 8.360 nan 0.000 0.507 21 M N -2.130 117.281 119.600 -0.316 0.000 2.495 21 M HA 0.184 4.665 4.480 0.001 0.000 0.237 21 M C -0.044 175.973 176.300 -0.472 0.000 1.131 21 M CA 0.315 55.373 55.300 -0.403 0.000 1.032 21 M CB 0.161 32.461 32.600 -0.501 0.000 1.513 21 M HN -0.257 nan 8.290 nan 0.000 0.488 22 F N 1.396 121.302 119.950 -0.074 0.000 2.440 22 F HA 0.538 5.066 4.527 0.001 0.000 0.328 22 F C 0.174 175.942 175.800 -0.054 0.000 1.070 22 F CA -0.857 57.112 58.000 -0.052 0.000 1.011 22 F CB 1.093 40.068 39.000 -0.043 0.000 1.226 22 F HN 0.016 nan 8.300 nan 0.000 0.491 23 E N 0.078 120.381 120.200 0.173 0.000 2.227 23 E HA 0.528 4.878 4.350 0.001 0.000 0.268 23 E C 0.417 177.060 176.600 0.071 0.000 0.907 23 E CA -0.348 56.102 56.400 0.083 0.000 0.786 23 E CB 1.821 31.552 29.700 0.052 0.000 1.191 23 E HN 0.790 nan 8.360 nan 0.000 0.411 24 G N 2.854 111.693 108.800 0.064 0.000 2.614 24 G HA2 -0.426 3.535 3.960 0.001 0.000 0.303 24 G HA3 -0.426 3.535 3.960 0.001 0.000 0.303 24 G C 0.767 175.738 174.900 0.119 0.000 1.270 24 G CA 0.563 45.715 45.100 0.086 0.000 0.988 24 G HN 0.635 nan 8.290 nan 0.000 0.551 25 N N 1.501 120.265 118.700 0.108 0.000 2.258 25 N HA -0.068 4.672 4.740 0.001 0.000 0.187 25 N C 1.539 177.114 175.510 0.108 0.000 1.012 25 N CA 1.678 54.823 53.050 0.159 0.000 0.870 25 N CB -0.367 38.111 38.487 -0.014 0.000 0.977 25 N HN 0.543 nan 8.380 nan 0.000 0.434 26 D N 0.362 120.768 120.400 0.009 0.000 2.371 26 D HA -0.040 4.600 4.640 0.001 0.000 0.221 26 D C 1.347 177.508 176.300 -0.232 0.000 0.986 26 D CA 0.483 54.425 54.000 -0.096 0.000 0.899 26 D CB 0.022 40.809 40.800 -0.023 0.000 0.902 26 D HN 0.368 nan 8.370 nan 0.000 0.530 27 K N -0.423 119.851 120.400 -0.209 0.000 2.288 27 K HA -0.057 4.264 4.320 0.001 0.000 0.201 27 K C 0.007 176.395 176.600 -0.354 0.000 1.048 27 K CA 0.643 56.741 56.287 -0.315 0.000 0.956 27 K CB 0.237 32.380 32.500 -0.596 0.000 0.746 27 K HN 0.170 nan 8.250 nan 0.000 0.461 28 Y N 0.737 121.057 120.300 0.033 0.000 2.509 28 Y HA 0.268 4.818 4.550 0.001 0.000 0.341 28 Y C -0.093 175.772 175.900 -0.058 0.000 1.038 28 Y CA -1.419 56.670 58.100 -0.018 0.000 1.089 28 Y CB 1.510 39.931 38.460 -0.065 0.000 1.241 28 Y HN -0.012 nan 8.280 nan 0.000 0.468 29 E N 0.203 120.452 120.200 0.081 0.000 2.433 29 E HA 0.852 5.203 4.350 0.001 0.000 0.278 29 E C -0.691 175.710 176.600 -0.332 0.000 0.976 29 E CA -1.243 55.147 56.400 -0.016 0.000 0.793 29 E CB 2.706 32.485 29.700 0.132 0.000 1.311 29 E HN 0.909 nan 8.360 nan 0.000 0.460 30 G N 0.021 108.360 108.800 -0.769 0.000 2.369 30 G HA2 -0.130 3.830 3.960 0.001 0.000 0.307 30 G HA3 -0.130 3.830 3.960 0.001 0.000 0.307 30 G C -0.588 173.523 174.900 -1.315 0.000 1.327 30 G CA -0.320 43.786 45.100 -1.657 0.000 0.963 30 G HN 0.616 nan 8.290 nan 0.000 0.590 31 Y N -0.125 119.306 120.300 -1.449 0.000 2.114 31 Y HA -0.154 4.397 4.550 0.001 0.000 0.282 31 Y C 2.960 178.753 175.900 -0.177 0.000 1.165 31 Y CA 3.189 60.974 58.100 -0.525 0.000 1.148 31 Y CB -0.376 38.048 38.460 -0.061 0.000 0.972 31 Y HN 0.543 nan 8.280 nan 0.000 0.504 32 C N -1.209 118.127 119.300 0.060 0.000 2.464 32 C HA -0.044 4.416 4.460 0.001 0.000 0.278 32 C C 2.743 177.651 174.990 -0.138 0.000 1.375 32 C CA 0.688 59.700 59.018 -0.011 0.000 1.761 32 C CB -1.068 26.705 27.740 0.054 0.000 1.944 32 C HN 0.499 nan 8.230 nan 0.000 0.509 33 V N 1.412 121.236 119.914 -0.149 0.000 2.295 33 V HA -0.215 3.906 4.120 0.001 0.000 0.246 33 V C 2.101 178.164 176.094 -0.051 0.000 1.049 33 V CA 2.253 64.504 62.300 -0.080 0.000 1.024 33 V CB -0.645 31.144 31.823 -0.058 0.000 0.648 33 V HN 0.459 nan 8.190 nan 0.000 0.447 34 D N -0.221 120.137 120.400 -0.070 0.000 2.117 34 D HA -0.115 4.526 4.640 0.001 0.000 0.198 34 D C 1.944 178.169 176.300 -0.125 0.000 0.982 34 D CA 0.949 54.936 54.000 -0.022 0.000 0.828 34 D CB -0.295 40.558 40.800 0.088 0.000 0.967 34 D HN 0.335 nan 8.370 nan 0.000 0.464 35 L N 0.938 122.006 121.223 -0.257 0.000 2.083 35 L HA -0.063 4.278 4.340 0.001 0.000 0.209 35 L C 2.085 178.802 176.870 -0.256 0.000 1.083 35 L CA 1.586 56.242 54.840 -0.308 0.000 0.752 35 L CB -0.745 41.043 42.059 -0.451 0.000 0.899 35 L HN -0.033 nan 8.230 nan 0.000 0.433 36 A N -1.538 121.126 122.820 -0.259 0.000 1.877 36 A HA -0.252 4.068 4.320 0.001 0.000 0.216 36 A C 2.538 179.863 177.584 -0.433 0.000 1.186 36 A CA 2.055 53.861 52.037 -0.385 0.000 0.620 36 A CB -1.247 17.534 19.000 -0.365 0.000 0.822 36 A HN 0.526 nan 8.150 nan 0.000 0.443 37 S N -0.880 114.721 115.700 -0.165 0.000 2.368 37 S HA -0.180 4.290 4.470 0.001 0.000 0.225 37 S C 1.995 176.578 174.600 -0.028 0.000 1.030 37 S CA 1.587 59.787 58.200 0.000 0.000 0.999 37 S CB -0.387 62.878 63.200 0.109 0.000 0.844 37 S HN 0.553 nan 8.310 nan 0.000 0.459 38 E N 0.800 120.975 120.200 -0.041 0.000 2.051 38 E HA -0.084 4.267 4.350 0.001 0.000 0.192 38 E C 2.114 178.758 176.600 0.072 0.000 0.991 38 E CA 1.225 57.642 56.400 0.029 0.000 0.799 38 E CB -0.416 29.289 29.700 0.009 0.000 0.748 38 E HN 0.597 nan 8.360 nan 0.000 0.449 39 I N 1.067 121.607 120.570 -0.050 0.000 2.179 39 I HA -0.251 3.919 4.170 0.001 0.000 0.242 39 I C 2.548 178.641 176.117 -0.040 0.000 1.088 39 I CA 1.057 62.327 61.300 -0.050 0.000 1.357 39 I CB -0.357 37.559 38.000 -0.140 0.000 1.051 39 I HN -0.001 nan 8.210 nan 0.000 0.409 40 A N 0.960 123.696 122.820 -0.140 0.000 1.940 40 A HA -0.289 4.032 4.320 0.001 0.000 0.219 40 A C 2.391 179.981 177.584 0.010 0.000 1.176 40 A CA 2.192 54.176 52.037 -0.089 0.000 0.631 40 A CB -0.599 18.314 19.000 -0.145 0.000 0.814 40 A HN 0.463 nan 8.150 nan 0.000 0.446 41 K N -1.478 118.927 120.400 0.008 0.000 2.057 41 K HA -0.201 4.120 4.320 0.001 0.000 0.206 41 K C 1.921 178.473 176.600 -0.079 0.000 1.050 41 K CA 1.460 57.728 56.287 -0.031 0.000 0.935 41 K CB -0.412 32.051 32.500 -0.062 0.000 0.715 41 K HN 0.614 nan 8.250 nan 0.000 0.439 42 H N 0.718 119.775 119.070 -0.021 0.000 2.389 42 H HA -0.062 4.494 4.556 0.001 0.000 0.299 42 H C 2.096 177.414 175.328 -0.016 0.000 1.081 42 H CA 1.799 57.837 56.048 -0.018 0.000 1.345 42 H CB 0.151 29.898 29.762 -0.025 0.000 1.393 42 H HN 0.486 nan 8.280 nan 0.000 0.520 43 I N -3.319 117.304 120.570 0.089 0.000 3.968 43 I HA 0.331 4.502 4.170 0.001 0.000 0.328 43 I C 0.958 177.091 176.117 0.026 0.000 1.290 43 I CA 0.544 61.871 61.300 0.045 0.000 1.163 43 I CB 0.615 38.628 38.000 0.021 0.000 1.024 43 I HN 0.107 nan 8.210 nan 0.000 0.413 44 G N 3.594 112.408 108.800 0.023 0.000 2.341 44 G HA2 -0.227 3.734 3.960 0.001 0.000 0.278 44 G HA3 -0.227 3.734 3.960 0.001 0.000 0.278 44 G C -0.192 174.727 174.900 0.032 0.000 1.111 44 G CA 0.433 45.546 45.100 0.021 0.000 0.982 44 G HN 0.795 nan 8.290 nan 0.000 0.502 45 I N -3.520 117.079 120.570 0.049 0.000 2.646 45 I HA 0.809 4.980 4.170 0.001 0.000 0.299 45 I C 0.042 176.243 176.117 0.140 0.000 1.036 45 I CA -1.625 59.719 61.300 0.072 0.000 1.074 45 I CB 1.731 39.766 38.000 0.057 0.000 1.258 45 I HN -0.055 nan 8.210 nan 0.000 0.430 46 K N 3.454 123.924 120.400 0.117 0.000 2.144 46 K HA 0.496 4.817 4.320 0.001 0.000 0.270 46 K C -1.472 175.241 176.600 0.188 0.000 1.005 46 K CA -0.423 55.933 56.287 0.115 0.000 0.932 46 K CB 1.237 33.756 32.500 0.032 0.000 1.021 46 K HN 0.685 nan 8.250 nan 0.000 0.462 47 Y N -1.185 119.112 120.300 -0.004 0.000 2.571 47 Y HA 0.511 5.061 4.550 0.001 0.000 0.341 47 Y C -1.404 174.496 175.900 -0.001 0.000 1.076 47 Y CA -1.410 56.684 58.100 -0.009 0.000 1.029 47 Y CB 1.266 39.714 38.460 -0.020 0.000 1.308 47 Y HN 0.372 nan 8.280 nan 0.000 0.461 48 K N 3.320 123.754 120.400 0.056 0.000 2.463 48 K HA 0.599 4.920 4.320 0.001 0.000 0.255 48 K C -1.565 175.083 176.600 0.080 0.000 0.942 48 K CA -0.624 55.661 56.287 -0.003 0.000 0.814 48 K CB 1.285 33.786 32.500 0.001 0.000 1.122 48 K HN 0.862 nan 8.250 nan 0.000 0.425 49 I N 3.448 124.064 120.570 0.076 0.000 2.533 49 I HA 0.161 4.331 4.170 0.001 0.000 0.284 49 I C -0.042 176.061 176.117 -0.024 0.000 1.109 49 I CA 0.018 61.328 61.300 0.017 0.000 1.412 49 I CB 1.249 39.214 38.000 -0.060 0.000 1.396 49 I HN 0.653 nan 8.210 nan 0.000 0.543 50 A N 8.239 131.021 122.820 -0.063 0.000 2.340 50 A HA 0.570 4.891 4.320 0.001 0.000 0.297 50 A C -0.386 177.131 177.584 -0.113 0.000 1.195 50 A CA -0.636 51.370 52.037 -0.052 0.000 0.769 50 A CB 0.484 19.473 19.000 -0.018 0.000 1.163 50 A HN 0.499 nan 8.150 nan 0.000 0.472 51 I N 2.760 123.250 120.570 -0.133 0.000 2.598 51 I HA 0.008 4.179 4.170 0.001 0.000 0.284 51 I C 1.025 177.081 176.117 -0.102 0.000 1.140 51 I CA 0.113 61.311 61.300 -0.169 0.000 1.420 51 I CB 0.992 38.893 38.000 -0.164 0.000 1.387 51 I HN 0.419 nan 8.210 nan 0.000 0.553 52 V N 10.498 130.339 119.914 -0.122 0.000 2.539 52 V HA -0.026 4.094 4.120 0.001 0.000 0.300 52 V C -1.122 174.939 176.094 -0.054 0.000 1.019 52 V CA -0.471 61.777 62.300 -0.087 0.000 1.160 52 V CB 0.588 32.342 31.823 -0.115 0.000 0.901 52 V HN 0.659 nan 8.190 nan 0.000 0.481 53 P HA -0.141 nan 4.420 nan 0.000 0.216 53 P C 0.969 178.268 177.300 -0.003 0.000 1.153 53 P CA 1.676 64.773 63.100 -0.005 0.000 0.858 53 P CB 0.068 31.771 31.700 0.006 0.000 0.789 54 D N -2.019 118.380 120.400 -0.002 0.000 2.340 54 D HA 0.077 4.718 4.640 0.001 0.000 0.220 54 D C 1.314 177.614 176.300 0.000 0.000 1.039 54 D CA 0.665 54.670 54.000 0.008 0.000 0.866 54 D CB -1.047 39.767 40.800 0.023 0.000 0.913 54 D HN 0.198 nan 8.370 nan 0.000 0.523 55 G N 0.222 109.004 108.800 -0.031 0.000 2.160 55 G HA2 -0.306 3.655 3.960 0.001 0.000 0.251 55 G HA3 -0.306 3.655 3.960 0.001 0.000 0.251 55 G C 0.001 174.863 174.900 -0.063 0.000 1.008 55 G CA 0.420 45.488 45.100 -0.055 0.000 0.724 55 G HN 0.503 nan 8.290 nan 0.000 0.514 56 K N -1.549 118.817 120.400 -0.056 0.000 2.267 56 K HA 0.598 4.919 4.320 0.001 0.000 0.246 56 K C 0.588 177.144 176.600 -0.074 0.000 0.954 56 K CA -1.083 55.204 56.287 0.001 0.000 0.824 56 K CB 1.285 33.833 32.500 0.079 0.000 1.167 56 K HN -0.004 nan 8.250 nan 0.000 0.431 57 Y N 0.621 120.950 120.300 0.047 0.000 2.153 57 Y HA 0.034 4.585 4.550 0.001 0.000 0.289 57 Y C 1.180 177.133 175.900 0.088 0.000 1.127 57 Y CA 1.278 59.404 58.100 0.043 0.000 1.131 57 Y CB 0.438 38.921 38.460 0.039 0.000 0.995 57 Y HN 0.806 nan 8.280 nan 0.000 0.505 58 G N -0.825 108.154 108.800 0.298 0.000 2.177 58 G HA2 0.480 4.441 3.960 0.001 0.000 0.202 58 G HA3 0.480 4.441 3.960 0.001 0.000 0.202 58 G C -1.741 173.398 174.900 0.397 0.000 1.581 58 G CA -0.467 44.829 45.100 0.327 0.000 0.983 58 G HN 0.421 nan 8.290 nan 0.000 0.689 59 A N 2.506 125.516 122.820 0.316 0.000 2.515 59 A HA 0.948 5.269 4.320 0.001 0.000 0.296 59 A C -0.215 177.216 177.584 -0.255 0.000 1.094 59 A CA -0.837 51.253 52.037 0.088 0.000 0.718 59 A CB 1.861 20.873 19.000 0.021 0.000 1.307 59 A HN 0.959 nan 8.150 nan 0.000 0.408 60 R N 1.255 121.288 120.500 -0.779 0.000 2.346 60 R HA 0.238 4.579 4.340 0.001 0.000 0.311 60 R C -1.038 174.989 176.300 -0.454 0.000 0.983 60 R CA -0.484 55.013 56.100 -1.006 0.000 0.880 60 R CB 0.803 30.176 30.300 -1.544 0.000 1.100 60 R HN 0.877 nan 8.270 nan 0.000 0.453 61 D N 3.074 123.293 120.400 -0.302 0.000 2.390 61 D HA 0.023 4.664 4.640 0.001 0.000 0.249 61 D C 0.605 176.810 176.300 -0.159 0.000 1.144 61 D CA 0.179 54.078 54.000 -0.169 0.000 0.880 61 D CB 1.611 42.351 40.800 -0.100 0.000 1.182 61 D HN 0.690 nan 8.370 nan 0.000 0.451 62 A N 4.219 126.971 122.820 -0.114 0.000 2.015 62 A HA -0.155 4.166 4.320 0.001 0.000 0.219 62 A C 1.533 179.080 177.584 -0.061 0.000 1.163 62 A CA 1.170 53.154 52.037 -0.088 0.000 0.646 62 A CB 0.094 19.059 19.000 -0.060 0.000 0.806 62 A HN 0.583 nan 8.150 nan 0.000 0.448 63 D N -1.046 119.323 120.400 -0.052 0.000 2.290 63 D HA -0.044 4.597 4.640 0.001 0.000 0.224 63 D C 2.324 178.606 176.300 -0.031 0.000 0.967 63 D CA 2.139 56.119 54.000 -0.033 0.000 0.893 63 D CB -0.657 40.128 40.800 -0.025 0.000 1.037 63 D HN 0.533 nan 8.370 nan 0.000 0.477 64 T N -1.198 113.334 114.554 -0.036 0.000 3.043 64 T HA -0.014 4.337 4.350 0.001 0.000 0.263 64 T C 0.831 175.519 174.700 -0.019 0.000 1.094 64 T CA 0.421 62.507 62.100 -0.024 0.000 1.127 64 T CB 0.171 69.023 68.868 -0.026 0.000 0.905 64 T HN -0.089 nan 8.240 nan 0.000 0.490 65 K N 0.306 120.673 120.400 -0.055 0.000 3.341 65 K HA -0.134 4.187 4.320 0.001 0.000 0.305 65 K C -0.127 176.443 176.600 -0.051 0.000 1.270 65 K CA 0.458 56.700 56.287 -0.075 0.000 0.897 65 K CB -2.888 29.605 32.500 -0.010 0.000 1.264 65 K HN 0.572 nan 8.250 nan 0.000 0.468 66 I N 0.644 121.198 120.570 -0.026 0.000 2.395 66 I HA 0.154 4.325 4.170 0.001 0.000 0.289 66 I C 0.621 176.778 176.117 0.067 0.000 1.023 66 I CA -0.553 60.813 61.300 0.110 0.000 1.350 66 I CB 0.377 38.402 38.000 0.043 0.000 1.409 66 I HN -0.023 nan 8.210 nan 0.000 0.507 67 W N 6.481 127.952 121.300 0.285 0.000 2.316 67 W HA 0.197 4.858 4.660 0.001 0.000 0.311 67 W C 0.493 177.145 176.519 0.221 0.000 1.217 67 W CA -0.193 57.272 57.345 0.201 0.000 1.199 67 W CB 0.578 30.104 29.460 0.109 0.000 1.202 67 W HN 0.524 nan 8.180 nan 0.000 0.528 68 N N 1.854 120.762 118.700 0.348 0.000 2.725 68 N HA 0.774 5.515 4.740 0.001 0.000 0.312 68 N C 0.628 176.275 175.510 0.228 0.000 1.295 68 N CA 0.108 53.297 53.050 0.233 0.000 0.914 68 N CB -0.086 38.478 38.487 0.128 0.000 1.177 68 N HN 0.682 nan 8.380 nan 0.000 0.601 69 G N -0.796 108.086 108.800 0.137 0.000 2.641 69 G HA2 -0.313 3.647 3.960 0.001 0.000 0.254 69 G HA3 -0.313 3.647 3.960 0.001 0.000 0.254 69 G C 0.679 175.614 174.900 0.058 0.000 1.315 69 G CA 0.533 45.684 45.100 0.085 0.000 0.907 69 G HN 0.673 nan 8.290 nan 0.000 0.572 70 M N -0.628 118.972 119.600 0.001 0.000 2.159 70 M HA -0.118 4.363 4.480 0.001 0.000 0.263 70 M C 2.816 179.097 176.300 -0.033 0.000 1.063 70 M CA 2.084 57.362 55.300 -0.037 0.000 1.110 70 M CB -0.573 31.977 32.600 -0.082 0.000 1.374 70 M HN 0.400 nan 8.290 nan 0.000 0.411 71 V N 0.315 120.229 119.914 0.001 0.000 2.287 71 V HA -0.237 3.884 4.120 0.001 0.000 0.248 71 V C 2.587 178.619 176.094 -0.104 0.000 1.053 71 V CA 2.250 64.486 62.300 -0.107 0.000 1.027 71 V CB -1.771 29.988 31.823 -0.106 0.000 0.646 71 V HN 0.641 nan 8.190 nan 0.000 0.447 72 G N -0.300 108.565 108.800 0.108 0.000 2.446 72 G HA2 -0.251 3.710 3.960 0.001 0.000 0.217 72 G HA3 -0.251 3.710 3.960 0.001 0.000 0.217 72 G C 1.441 176.441 174.900 0.167 0.000 1.168 72 G CA 0.832 46.075 45.100 0.239 0.000 0.771 72 G HN 0.496 nan 8.290 nan 0.000 0.551 73 E N 0.492 120.745 120.200 0.087 0.000 2.118 73 E HA -0.096 4.255 4.350 0.001 0.000 0.195 73 E C 2.679 179.270 176.600 -0.017 0.000 0.992 73 E CA 0.631 57.060 56.400 0.049 0.000 0.804 73 E CB -0.374 29.328 29.700 0.004 0.000 0.741 73 E HN 0.487 nan 8.360 nan 0.000 0.458 74 L N 0.088 121.252 121.223 -0.098 0.000 2.044 74 L HA -0.120 4.221 4.340 0.001 0.000 0.205 74 L C 2.590 179.331 176.870 -0.216 0.000 1.075 74 L CA 0.663 55.407 54.840 -0.160 0.000 0.747 74 L CB -0.594 41.330 42.059 -0.225 0.000 0.903 74 L HN -0.031 nan 8.230 nan 0.000 0.435 75 V N -0.884 118.825 119.914 -0.341 0.000 2.332 75 V HA -0.299 3.822 4.120 0.001 0.000 0.248 75 V C 1.813 177.585 176.094 -0.538 0.000 1.055 75 V CA 1.821 63.795 62.300 -0.544 0.000 1.038 75 V CB -0.648 30.681 31.823 -0.824 0.000 0.651 75 V HN 0.376 nan 8.190 nan 0.000 0.450 76 Y N 0.052 120.337 120.300 -0.026 0.000 2.468 76 Y HA 0.474 5.024 4.550 0.001 0.000 0.268 76 Y C 1.783 177.674 175.900 -0.014 0.000 1.177 76 Y CA 0.147 58.245 58.100 -0.004 0.000 1.265 76 Y CB -0.170 38.301 38.460 0.020 0.000 1.103 76 Y HN 0.295 nan 8.280 nan 0.000 0.522 77 G N 0.301 109.123 108.800 0.037 0.000 2.147 77 G HA2 -0.279 3.682 3.960 0.001 0.000 0.244 77 G HA3 -0.279 3.682 3.960 0.001 0.000 0.244 77 G C 1.158 176.075 174.900 0.028 0.000 1.005 77 G CA 0.342 45.452 45.100 0.016 0.000 0.713 77 G HN 0.250 nan 8.290 nan 0.000 0.515 78 K N -0.484 119.940 120.400 0.040 0.000 2.379 78 K HA 0.561 4.881 4.320 0.001 0.000 0.194 78 K C 1.081 177.685 176.600 0.007 0.000 1.031 78 K CA 1.113 57.419 56.287 0.032 0.000 1.037 78 K CB 0.643 33.174 32.500 0.051 0.000 0.824 78 K HN 1.162 nan 8.250 nan 0.000 0.516 79 A N 0.505 123.318 122.820 -0.012 0.000 2.539 79 A HA 0.534 4.854 4.320 0.001 0.000 0.296 79 A C -0.388 177.169 177.584 -0.045 0.000 1.073 79 A CA -0.501 51.520 52.037 -0.028 0.000 0.700 79 A CB 1.304 20.279 19.000 -0.041 0.000 1.296 79 A HN -0.063 nan 8.150 nan 0.000 0.405 80 E N -0.114 120.060 120.200 -0.043 0.000 2.389 80 E HA 0.369 4.720 4.350 0.001 0.000 0.199 80 E C -0.113 176.442 176.600 -0.074 0.000 0.978 80 E CA 0.538 56.907 56.400 -0.052 0.000 0.912 80 E CB 0.850 30.532 29.700 -0.030 0.000 0.907 80 E HN 0.554 nan 8.360 nan 0.000 0.494 81 I N -0.354 120.169 120.570 -0.078 0.000 2.827 81 I HA 0.556 4.727 4.170 0.001 0.000 0.298 81 I C -1.783 174.271 176.117 -0.105 0.000 1.235 81 I CA -1.251 59.989 61.300 -0.100 0.000 1.021 81 I CB 1.778 39.720 38.000 -0.096 0.000 1.259 81 I HN -0.099 nan 8.210 nan 0.000 0.427 82 A N 7.950 130.698 122.820 -0.120 0.000 2.287 82 A HA 0.761 5.082 4.320 0.001 0.000 0.317 82 A C -0.938 176.598 177.584 -0.080 0.000 1.220 82 A CA -0.385 51.589 52.037 -0.105 0.000 0.835 82 A CB 0.394 19.326 19.000 -0.112 0.000 1.180 82 A HN 0.575 nan 8.150 nan 0.000 0.500 83 I N 2.670 123.180 120.570 -0.100 0.000 2.464 83 I HA 0.597 4.768 4.170 0.001 0.000 0.277 83 I C 0.212 176.271 176.117 -0.097 0.000 1.040 83 I CA 0.095 61.326 61.300 -0.116 0.000 1.153 83 I CB 1.174 39.061 38.000 -0.188 0.000 1.274 83 I HN 0.771 nan 8.210 nan 0.000 0.469 84 A N 7.330 130.141 122.820 -0.016 0.000 2.566 84 A HA 0.693 5.014 4.320 0.001 0.000 0.290 84 A C -2.821 174.729 177.584 -0.058 0.000 1.071 84 A CA -1.004 50.990 52.037 -0.071 0.000 0.658 84 A CB 1.371 20.293 19.000 -0.129 0.000 1.285 84 A HN 0.327 nan 8.150 nan 0.000 0.427 85 P HA 0.251 nan 4.420 nan 0.000 0.235 85 P C -0.778 176.044 177.300 -0.797 0.000 1.765 85 P CA 0.245 62.596 63.100 -1.247 0.000 1.034 85 P CB -0.411 30.208 31.700 -1.801 0.000 1.984 86 L N 2.266 123.350 121.223 -0.230 0.000 2.257 86 L HA 0.329 4.669 4.340 0.001 0.000 0.290 86 L C 0.122 177.104 176.870 0.187 0.000 1.044 86 L CA 0.050 54.960 54.840 0.118 0.000 0.810 86 L CB 0.888 43.111 42.059 0.273 0.000 1.193 86 L HN -0.040 nan 8.230 nan 0.000 0.425 87 T N 6.340 120.973 114.554 0.131 0.000 2.870 87 T HA 0.315 4.666 4.350 0.001 0.000 0.300 87 T C 0.547 175.079 174.700 -0.281 0.000 0.989 87 T CA 0.063 62.181 62.100 0.031 0.000 1.139 87 T CB 0.012 68.876 68.868 -0.008 0.000 0.920 87 T HN 0.397 nan 8.240 nan 0.000 0.537 88 I N 4.581 124.815 120.570 -0.560 0.000 2.494 88 I HA 0.186 4.357 4.170 0.001 0.000 0.289 88 I C 1.133 176.949 176.117 -0.502 0.000 1.106 88 I CA 0.008 60.698 61.300 -1.016 0.000 1.369 88 I CB -0.001 37.531 38.000 -0.780 0.000 1.410 88 I HN 0.700 nan 8.210 nan 0.000 0.523 89 T N 2.766 117.092 114.554 -0.380 0.000 2.906 89 T HA 0.361 4.711 4.350 0.001 0.000 0.295 89 T C 0.628 175.297 174.700 -0.052 0.000 1.075 89 T CA -0.903 61.115 62.100 -0.137 0.000 1.005 89 T CB 1.832 70.679 68.868 -0.035 0.000 1.136 89 T HN 0.491 nan 8.240 nan 0.000 0.498 90 L N 2.270 123.481 121.223 -0.021 0.000 1.989 90 L HA -0.049 4.292 4.340 0.001 0.000 0.211 90 L C 2.658 179.568 176.870 0.066 0.000 1.071 90 L CA 2.387 57.235 54.840 0.012 0.000 0.749 90 L CB -0.564 41.496 42.059 0.001 0.000 0.890 90 L HN 0.765 nan 8.230 nan 0.000 0.431 91 V N -2.389 117.586 119.914 0.102 0.000 2.490 91 V HA -0.222 3.899 4.120 0.001 0.000 0.250 91 V C 2.511 178.746 176.094 0.236 0.000 1.061 91 V CA 1.806 64.224 62.300 0.197 0.000 1.064 91 V CB -1.008 30.957 31.823 0.237 0.000 0.670 91 V HN 0.452 nan 8.190 nan 0.000 0.461 92 R N 0.292 120.902 120.500 0.183 0.000 2.073 92 R HA -0.074 4.266 4.340 0.001 0.000 0.229 92 R C 2.409 178.767 176.300 0.097 0.000 1.120 92 R CA 1.546 57.690 56.100 0.074 0.000 0.967 92 R CB -0.391 30.068 30.300 0.264 0.000 0.862 92 R HN 0.566 nan 8.270 nan 0.000 0.436 93 E N 1.200 121.516 120.200 0.193 0.000 2.267 93 E HA -0.186 4.164 4.350 0.001 0.000 0.197 93 E C 1.200 177.828 176.600 0.048 0.000 0.998 93 E CA 1.249 57.746 56.400 0.162 0.000 0.830 93 E CB 0.106 29.879 29.700 0.121 0.000 0.751 93 E HN 0.331 nan 8.360 nan 0.000 0.491 94 E N -0.973 119.249 120.200 0.036 0.000 2.347 94 E HA -0.099 4.251 4.350 0.001 0.000 0.196 94 E C 1.710 178.289 176.600 -0.035 0.000 1.008 94 E CA 1.141 57.552 56.400 0.020 0.000 0.852 94 E CB 0.347 30.085 29.700 0.065 0.000 0.783 94 E HN 0.370 nan 8.360 nan 0.000 0.505 95 V N -1.820 118.017 119.914 -0.129 0.000 3.572 95 V HA 0.272 4.393 4.120 0.001 0.000 0.260 95 V C 0.728 176.638 176.094 -0.307 0.000 1.324 95 V CA -0.298 61.851 62.300 -0.251 0.000 1.068 95 V CB -0.146 31.400 31.823 -0.461 0.000 0.837 95 V HN 0.122 nan 8.190 nan 0.000 0.450 96 I N -2.610 117.781 120.570 -0.298 0.000 3.239 96 I HA 0.749 4.920 4.170 0.001 0.000 0.314 96 I C -1.497 174.468 176.117 -0.253 0.000 1.126 96 I CA -0.838 60.266 61.300 -0.328 0.000 0.973 96 I CB 2.178 39.889 38.000 -0.482 0.000 1.252 96 I HN -0.166 nan 8.210 nan 0.000 0.463 97 D N 1.217 121.448 120.400 -0.281 0.000 2.228 97 D HA 0.590 5.230 4.640 0.001 0.000 0.247 97 D C -1.419 174.707 176.300 -0.291 0.000 0.995 97 D CA 0.174 54.077 54.000 -0.163 0.000 0.903 97 D CB 2.222 42.963 40.800 -0.099 0.000 1.205 97 D HN 0.325 nan 8.370 nan 0.000 0.459 98 F N 0.246 120.177 119.950 -0.032 0.000 2.551 98 F HA 0.208 4.736 4.527 0.001 0.000 0.316 98 F C 0.953 176.757 175.800 0.006 0.000 1.089 98 F CA -0.863 57.133 58.000 -0.007 0.000 0.915 98 F CB 1.641 40.638 39.000 -0.005 0.000 1.186 98 F HN 0.142 nan 8.300 nan 0.000 0.456 99 S N 2.304 118.139 115.700 0.225 0.000 2.580 99 S HA 0.247 4.717 4.470 0.001 0.000 0.266 99 S C 0.062 174.755 174.600 0.156 0.000 1.354 99 S CA -0.988 57.306 58.200 0.157 0.000 1.008 99 S CB 0.448 63.742 63.200 0.156 0.000 0.898 99 S HN 0.412 nan 8.310 nan 0.000 0.555 100 K N 1.332 121.790 120.400 0.096 0.000 2.455 100 K HA 0.175 4.496 4.320 0.001 0.000 0.269 100 K C -2.486 174.162 176.600 0.079 0.000 0.972 100 K CA -1.431 54.891 56.287 0.060 0.000 0.938 100 K CB -0.850 31.672 32.500 0.036 0.000 0.931 100 K HN 0.479 nan 8.250 nan 0.000 0.507 101 P HA -0.031 nan 4.420 nan 0.000 0.264 101 P C 0.278 177.607 177.300 0.048 0.000 1.193 101 P CA 0.144 63.213 63.100 -0.052 0.000 0.763 101 P CB 0.053 31.668 31.700 -0.143 0.000 0.810 102 F N 1.637 121.643 119.950 0.093 0.000 2.754 102 F HA 0.453 4.981 4.527 0.001 0.000 0.297 102 F C 0.480 176.354 175.800 0.124 0.000 1.122 102 F CA -0.052 58.024 58.000 0.126 0.000 1.400 102 F CB 0.077 39.191 39.000 0.190 0.000 1.117 102 F HN 0.115 nan 8.300 nan 0.000 0.587 103 M N 0.392 119.813 119.600 -0.297 0.000 2.413 103 M HA 0.479 4.960 4.480 0.001 0.000 0.287 103 M C -1.552 174.498 176.300 -0.416 0.000 1.186 103 M CA -0.329 54.810 55.300 -0.268 0.000 0.927 103 M CB 2.126 34.583 32.600 -0.238 0.000 1.715 103 M HN -0.115 nan 8.290 nan 0.000 0.478 104 S N 5.130 120.635 115.700 -0.325 0.000 2.509 104 S HA 0.916 5.387 4.470 0.001 0.000 0.297 104 S C -1.162 173.224 174.600 -0.356 0.000 1.118 104 S CA -0.800 57.204 58.200 -0.325 0.000 1.074 104 S CB 1.512 64.589 63.200 -0.206 0.000 1.038 104 S HN 0.605 nan 8.310 nan 0.000 0.498 105 L N -0.473 120.523 121.223 -0.378 0.000 2.933 105 L HA 1.020 5.361 4.340 0.001 0.000 0.271 105 L C -0.557 176.142 176.870 -0.286 0.000 1.071 105 L CA -0.729 53.908 54.840 -0.338 0.000 0.938 105 L CB 0.964 42.745 42.059 -0.463 0.000 1.534 105 L HN 0.787 nan 8.230 nan 0.000 0.396 106 G N -0.021 108.636 108.800 -0.238 0.000 2.704 106 G HA2 0.612 4.573 3.960 0.001 0.000 0.293 106 G HA3 0.612 4.573 3.960 0.001 0.000 0.293 106 G C -1.146 173.608 174.900 -0.244 0.000 1.421 106 G CA -0.826 44.123 45.100 -0.252 0.000 0.870 106 G HN 0.666 nan 8.290 nan 0.000 0.492 107 I N 1.484 121.845 120.570 -0.348 0.000 2.752 107 I HA 0.295 4.466 4.170 0.001 0.000 0.287 107 I C 0.969 176.952 176.117 -0.222 0.000 1.188 107 I CA 0.591 61.695 61.300 -0.327 0.000 1.427 107 I CB 1.013 38.669 38.000 -0.574 0.000 1.365 107 I HN 0.614 nan 8.210 nan 0.000 0.585 108 S N 5.942 121.569 115.700 -0.121 0.000 2.685 108 S HA 0.706 5.177 4.470 0.001 0.000 0.282 108 S C -0.801 173.784 174.600 -0.024 0.000 1.159 108 S CA -0.997 57.168 58.200 -0.058 0.000 0.833 108 S CB 1.626 64.814 63.200 -0.020 0.000 1.151 108 S HN 0.389 nan 8.310 nan 0.000 0.485 109 I N 1.606 122.174 120.570 -0.003 0.000 2.354 109 I HA 0.401 4.572 4.170 0.001 0.000 0.292 109 I C -0.216 175.926 176.117 0.042 0.000 0.989 109 I CA -0.473 60.829 61.300 0.003 0.000 1.188 109 I CB 1.645 39.635 38.000 -0.018 0.000 1.342 109 I HN 0.634 nan 8.210 nan 0.000 0.457 110 M N 8.481 128.130 119.600 0.081 0.000 2.180 110 M HA 0.612 5.093 4.480 0.001 0.000 0.350 110 M C -1.015 175.347 176.300 0.104 0.000 1.125 110 M CA -0.541 54.833 55.300 0.123 0.000 1.031 110 M CB 1.250 33.978 32.600 0.214 0.000 1.623 110 M HN 0.626 nan 8.290 nan 0.000 0.451 111 I N 1.184 121.803 120.570 0.083 0.000 2.846 111 I HA 0.638 4.809 4.170 0.001 0.000 0.307 111 I C -0.920 175.245 176.117 0.079 0.000 1.053 111 I CA -1.198 60.145 61.300 0.071 0.000 1.050 111 I CB 1.727 39.752 38.000 0.042 0.000 1.239 111 I HN 0.606 nan 8.210 nan 0.000 0.439 112 K N 3.300 123.748 120.400 0.080 0.000 2.368 112 K HA 0.215 4.536 4.320 0.001 0.000 0.282 112 K C -0.440 176.191 176.600 0.051 0.000 1.035 112 K CA 0.022 56.350 56.287 0.069 0.000 0.973 112 K CB 0.591 33.135 32.500 0.073 0.000 0.957 112 K HN 0.572 nan 8.250 nan 0.000 0.474 113 K N 2.627 123.053 120.400 0.044 0.000 2.530 113 K HA 0.002 4.323 4.320 0.001 0.000 0.280 113 K C 0.797 177.415 176.600 0.031 0.000 1.004 113 K CA 1.297 57.605 56.287 0.035 0.000 1.071 113 K CB 0.093 32.611 32.500 0.030 0.000 0.876 113 K HN 0.944 nan 8.250 nan 0.000 0.487 114 G N 2.174 110.990 108.800 0.026 0.000 2.213 114 G HA2 -0.246 3.715 3.960 0.001 0.000 0.236 114 G HA3 -0.246 3.715 3.960 0.001 0.000 0.236 114 G C 0.217 175.130 174.900 0.022 0.000 0.991 114 G CA -0.003 45.110 45.100 0.022 0.000 0.629 114 G HN 0.582 nan 8.290 nan 0.000 0.517 115 T N 4.034 118.604 114.554 0.026 0.000 2.867 115 T HA 0.433 4.783 4.350 0.001 0.000 0.297 115 T C -1.614 173.095 174.700 0.015 0.000 0.989 115 T CA 0.301 62.416 62.100 0.025 0.000 1.159 115 T CB 1.474 70.361 68.868 0.031 0.000 0.928 115 T HN 0.219 nan 8.240 nan 0.000 0.538 116 P HA 0.300 nan 4.420 nan 0.000 0.230 116 P C -0.866 176.432 177.300 -0.004 0.000 1.791 116 P CA -0.051 63.051 63.100 0.004 0.000 1.020 116 P CB -0.283 31.419 31.700 0.004 0.000 1.977 117 I N 1.965 122.531 120.570 -0.006 0.000 2.607 117 I HA 0.170 4.341 4.170 0.001 0.000 0.290 117 I C 0.929 177.038 176.117 -0.014 0.000 1.129 117 I CA -0.630 60.659 61.300 -0.020 0.000 1.042 117 I CB 2.576 40.555 38.000 -0.035 0.000 1.242 117 I HN 0.168 nan 8.210 nan 0.000 0.421 118 E N 3.144 123.334 120.200 -0.016 0.000 2.676 118 E HA 0.251 4.602 4.350 0.001 0.000 0.225 118 E C -0.167 176.428 176.600 -0.007 0.000 0.944 118 E CA -0.232 56.164 56.400 -0.008 0.000 1.156 118 E CB 0.933 30.631 29.700 -0.003 0.000 1.117 118 E HN 0.501 nan 8.360 nan 0.000 0.523 119 S N -1.013 114.678 115.700 -0.016 0.000 2.587 119 S HA 0.623 5.094 4.470 0.001 0.000 0.269 119 S C 0.786 175.377 174.600 -0.015 0.000 1.154 119 S CA -0.440 57.758 58.200 -0.003 0.000 0.824 119 S CB 1.134 64.336 63.200 0.002 0.000 1.118 119 S HN 0.103 nan 8.310 nan 0.000 0.462 120 A N 1.086 123.929 122.820 0.038 0.000 1.908 120 A HA -0.067 4.253 4.320 0.001 0.000 0.218 120 A C 1.746 179.329 177.584 -0.001 0.000 1.181 120 A CA 2.228 54.304 52.037 0.065 0.000 0.627 120 A CB -1.340 17.845 19.000 0.309 0.000 0.818 120 A HN 0.929 nan 8.150 nan 0.000 0.445 121 E N 0.400 120.597 120.200 -0.005 0.000 2.118 121 E HA -0.172 4.179 4.350 0.001 0.000 0.195 121 E C 1.534 178.111 176.600 -0.037 0.000 0.992 121 E CA 1.376 57.759 56.400 -0.028 0.000 0.804 121 E CB -0.264 29.419 29.700 -0.030 0.000 0.741 121 E HN 0.576 nan 8.360 nan 0.000 0.458 122 D N 0.122 120.495 120.400 -0.044 0.000 2.117 122 D HA -0.119 4.521 4.640 0.001 0.000 0.197 122 D C 1.922 178.174 176.300 -0.081 0.000 0.987 122 D CA 0.794 54.763 54.000 -0.050 0.000 0.829 122 D CB -0.193 40.581 40.800 -0.044 0.000 0.961 122 D HN 0.149 nan 8.370 nan 0.000 0.460 123 L N 0.458 121.591 121.223 -0.151 0.000 2.017 123 L HA -0.141 4.200 4.340 0.001 0.000 0.208 123 L C 2.429 179.204 176.870 -0.159 0.000 1.073 123 L CA 1.261 55.933 54.840 -0.279 0.000 0.745 123 L CB -0.387 41.251 42.059 -0.701 0.000 0.894 123 L HN -0.014 nan 8.230 nan 0.000 0.432 124 A N 0.679 123.441 122.820 -0.098 0.000 2.015 124 A HA -0.175 4.146 4.320 0.001 0.000 0.219 124 A C 2.124 179.718 177.584 0.017 0.000 1.163 124 A CA 1.500 53.549 52.037 0.020 0.000 0.646 124 A CB -0.381 18.647 19.000 0.048 0.000 0.806 124 A HN 0.541 nan 8.150 nan 0.000 0.448 125 K N -0.425 119.969 120.400 -0.010 0.000 2.444 125 K HA 0.105 4.426 4.320 0.001 0.000 0.193 125 K C 0.131 176.723 176.600 -0.014 0.000 1.024 125 K CA 0.237 56.519 56.287 -0.009 0.000 1.077 125 K CB -0.048 32.445 32.500 -0.013 0.000 0.833 125 K HN 0.593 nan 8.250 nan 0.000 0.517 126 Q N -0.584 119.204 119.800 -0.021 0.000 2.544 126 Q HA 0.317 4.658 4.340 0.001 0.000 0.291 126 Q C 0.007 175.971 176.000 -0.059 0.000 1.068 126 Q CA -0.784 55.001 55.803 -0.029 0.000 0.785 126 Q CB 1.598 30.322 28.738 -0.023 0.000 1.481 126 Q HN 0.055 nan 8.270 nan 0.000 0.430 127 T N -4.265 110.250 114.554 -0.065 0.000 3.087 127 T HA 0.235 4.586 4.350 0.001 0.000 0.283 127 T C 0.632 175.291 174.700 -0.069 0.000 0.956 127 T CA -0.156 61.876 62.100 -0.114 0.000 0.894 127 T CB 0.137 68.951 68.868 -0.089 0.000 1.160 127 T HN 0.472 nan 8.240 nan 0.000 0.532 128 E N 1.316 121.497 120.200 -0.031 0.000 2.204 128 E HA 0.168 4.518 4.350 0.001 0.000 0.194 128 E C 0.273 176.881 176.600 0.012 0.000 0.989 128 E CA 0.593 56.990 56.400 -0.005 0.000 0.824 128 E CB 0.103 29.804 29.700 0.002 0.000 0.756 128 E HN 0.646 nan 8.360 nan 0.000 0.477 129 I N 0.910 121.487 120.570 0.013 0.000 2.355 129 I HA 0.244 4.415 4.170 0.001 0.000 0.288 129 I C 0.145 176.298 176.117 0.060 0.000 0.999 129 I CA -0.676 60.656 61.300 0.052 0.000 1.163 129 I CB 1.707 39.737 38.000 0.050 0.000 1.316 129 I HN -0.166 nan 8.210 nan 0.000 0.454 130 A N 6.602 129.478 122.820 0.093 0.000 2.313 130 A HA 0.743 5.063 4.320 0.001 0.000 0.261 130 A C -0.957 176.627 177.584 0.000 0.000 1.090 130 A CA 0.068 52.151 52.037 0.076 0.000 0.807 130 A CB 0.467 19.641 19.000 0.291 0.000 1.055 130 A HN 0.722 nan 8.150 nan 0.000 0.492 131 Y N -2.973 117.283 120.300 -0.074 0.000 2.624 131 Y HA 0.726 5.276 4.550 0.001 0.000 0.334 131 Y C -0.040 175.734 175.900 -0.211 0.000 1.155 131 Y CA -0.545 57.275 58.100 -0.467 0.000 1.046 131 Y CB 0.599 38.881 38.460 -0.296 0.000 1.316 131 Y HN 1.168 nan 8.280 nan 0.000 0.457 132 G N -0.339 108.392 108.800 -0.116 0.000 2.706 132 G HA2 0.601 4.562 3.960 0.001 0.000 0.307 132 G HA3 0.601 4.562 3.960 0.001 0.000 0.307 132 G C -1.634 173.310 174.900 0.074 0.000 1.307 132 G CA -0.417 44.719 45.100 0.060 0.000 0.790 132 G HN 0.857 nan 8.290 nan 0.000 0.503 133 T N -1.331 113.349 114.554 0.210 0.000 2.762 133 T HA 0.515 4.866 4.350 0.001 0.000 0.301 133 T C -1.491 173.450 174.700 0.402 0.000 1.299 133 T CA -0.387 61.708 62.100 -0.009 0.000 1.005 133 T CB 1.461 70.399 68.868 0.117 0.000 1.377 133 T HN 0.803 nan 8.240 nan 0.000 0.504 134 L N 2.720 124.102 121.223 0.265 0.000 2.453 134 L HA 0.389 4.730 4.340 0.001 0.000 0.272 134 L C 0.052 177.102 176.870 0.301 0.000 1.182 134 L CA 0.191 55.260 54.840 0.382 0.000 0.858 134 L CB 0.397 42.627 42.059 0.285 0.000 1.120 134 L HN 0.576 nan 8.230 nan 0.000 0.474 135 D N 2.144 122.718 120.400 0.290 0.000 2.362 135 D HA 0.202 4.843 4.640 0.001 0.000 0.242 135 D C 0.500 176.879 176.300 0.133 0.000 1.132 135 D CA 0.829 54.926 54.000 0.162 0.000 0.907 135 D CB 0.965 41.864 40.800 0.166 0.000 1.195 135 D HN 0.702 nan 8.370 nan 0.000 0.429 136 S N -0.297 115.444 115.700 0.067 0.000 3.561 136 S HA -0.096 4.375 4.470 0.001 0.000 0.318 136 S C 0.395 175.077 174.600 0.137 0.000 1.181 136 S CA 0.723 58.978 58.200 0.092 0.000 0.916 136 S CB -1.525 61.745 63.200 0.116 0.000 0.966 136 S HN 0.740 nan 8.310 nan 0.000 0.550 137 G N 0.625 109.481 108.800 0.093 0.000 3.042 137 G HA2 0.647 4.608 3.960 0.001 0.000 0.278 137 G HA3 0.647 4.608 3.960 0.001 0.000 0.278 137 G C 0.632 175.543 174.900 0.019 0.000 1.371 137 G CA 0.119 45.248 45.100 0.049 0.000 1.009 137 G HN 0.671 nan 8.290 nan 0.000 0.523 138 S N -1.370 114.314 115.700 -0.028 0.000 2.428 138 S HA -0.078 4.393 4.470 0.001 0.000 0.230 138 S C 1.999 176.599 174.600 0.001 0.000 1.014 138 S CA 1.958 60.149 58.200 -0.015 0.000 0.957 138 S CB -0.403 62.771 63.200 -0.043 0.000 0.784 138 S HN 0.438 nan 8.310 nan 0.000 0.499 139 T N 2.264 116.816 114.554 -0.004 0.000 2.777 139 T HA -0.018 4.333 4.350 0.001 0.000 0.266 139 T C 1.743 176.597 174.700 0.256 0.000 1.040 139 T CA 1.542 63.682 62.100 0.067 0.000 1.141 139 T CB -0.280 68.609 68.868 0.034 0.000 0.868 139 T HN 0.536 nan 8.240 nan 0.000 0.444 140 K N 0.817 121.329 120.400 0.187 0.000 2.057 140 K HA -0.173 4.148 4.320 0.001 0.000 0.207 140 K C 2.355 178.960 176.600 0.009 0.000 1.049 140 K CA 1.579 57.983 56.287 0.194 0.000 0.931 140 K CB -0.063 32.467 32.500 0.050 0.000 0.714 140 K HN 0.185 nan 8.250 nan 0.000 0.440 141 E N 0.193 120.368 120.200 -0.042 0.000 2.110 141 E HA -0.207 4.144 4.350 0.001 0.000 0.193 141 E C 1.670 178.165 176.600 -0.176 0.000 0.988 141 E CA 1.314 57.629 56.400 -0.143 0.000 0.804 141 E CB -0.381 29.276 29.700 -0.072 0.000 0.745 141 E HN 0.375 nan 8.360 nan 0.000 0.458 142 F N -0.185 119.624 119.950 -0.236 0.000 2.065 142 F HA -0.234 4.294 4.527 0.001 0.000 0.298 142 F C 1.656 177.192 175.800 -0.440 0.000 1.112 142 F CA 1.833 59.615 58.000 -0.363 0.000 1.212 142 F CB -0.420 38.290 39.000 -0.484 0.000 0.975 142 F HN 0.071 nan 8.300 nan 0.000 0.476 143 F N 0.403 120.300 119.950 -0.088 0.000 2.146 143 F HA -0.061 4.467 4.527 0.001 0.000 0.298 143 F C 2.690 178.079 175.800 -0.685 0.000 1.096 143 F CA 1.688 59.602 58.000 -0.143 0.000 1.275 143 F CB -0.919 38.260 39.000 0.298 0.000 1.008 143 F HN -0.130 nan 8.300 nan 0.000 0.480 144 R N 0.285 120.092 120.500 -1.155 0.000 2.105 144 R HA -0.137 4.204 4.340 0.001 0.000 0.239 144 R C 1.921 177.728 176.300 -0.821 0.000 1.135 144 R CA 1.335 56.339 56.100 -1.825 0.000 0.967 144 R CB 0.023 29.512 30.300 -1.352 0.000 0.861 144 R HN 0.015 nan 8.270 nan 0.000 0.442 145 R N 0.011 120.181 120.500 -0.550 0.000 2.290 145 R HA 0.152 4.492 4.340 0.001 0.000 0.197 145 R C 0.601 176.700 176.300 -0.334 0.000 0.913 145 R CA 0.123 56.007 56.100 -0.360 0.000 1.040 145 R CB -0.131 29.993 30.300 -0.293 0.000 0.992 145 R HN 0.040 nan 8.270 nan 0.000 0.500 146 S N 1.153 116.593 115.700 -0.433 0.000 2.549 146 S HA 0.036 4.507 4.470 0.001 0.000 0.286 146 S C 0.733 175.240 174.600 -0.155 0.000 1.314 146 S CA 0.084 58.057 58.200 -0.378 0.000 1.062 146 S CB 0.585 63.512 63.200 -0.455 0.000 0.865 146 S HN -0.076 nan 8.310 nan 0.000 0.498 147 K N 3.426 123.757 120.400 -0.115 0.000 2.373 147 K HA 0.429 4.750 4.320 0.001 0.000 0.202 147 K C -0.401 176.181 176.600 -0.030 0.000 1.025 147 K CA 0.048 56.304 56.287 -0.052 0.000 1.115 147 K CB 0.155 32.623 32.500 -0.054 0.000 0.858 147 K HN 0.575 nan 8.250 nan 0.000 0.525 148 I N 0.661 121.217 120.570 -0.023 0.000 2.342 148 I HA 0.108 4.279 4.170 0.001 0.000 0.291 148 I C 1.416 177.489 176.117 -0.073 0.000 1.010 148 I CA -0.517 60.753 61.300 -0.050 0.000 1.308 148 I CB 1.673 39.646 38.000 -0.045 0.000 1.400 148 I HN 0.055 nan 8.210 nan 0.000 0.488 149 A N 6.028 128.801 122.820 -0.078 0.000 1.896 149 A HA -0.215 4.106 4.320 0.001 0.000 0.220 149 A C 2.260 179.815 177.584 -0.047 0.000 1.206 149 A CA 2.492 54.504 52.037 -0.043 0.000 0.647 149 A CB -0.804 18.169 19.000 -0.045 0.000 0.828 149 A HN 0.665 nan 8.150 nan 0.000 0.455 150 V N -1.202 118.603 119.914 -0.180 0.000 2.332 150 V HA -0.258 3.863 4.120 0.001 0.000 0.248 150 V C 2.343 178.457 176.094 0.033 0.000 1.055 150 V CA 2.489 64.693 62.300 -0.160 0.000 1.038 150 V CB -0.763 30.871 31.823 -0.315 0.000 0.651 150 V HN 0.655 nan 8.190 nan 0.000 0.450 151 Y N 0.837 121.256 120.300 0.199 0.000 2.314 151 Y HA 0.013 4.563 4.550 0.001 0.000 0.293 151 Y C 2.528 178.649 175.900 0.369 0.000 1.129 151 Y CA 1.004 59.306 58.100 0.338 0.000 1.201 151 Y CB -0.920 37.616 38.460 0.128 0.000 0.999 151 Y HN 0.374 nan 8.280 nan 0.000 0.541 152 E N 0.623 121.021 120.200 0.329 0.000 2.058 152 E HA -0.221 4.130 4.350 0.001 0.000 0.194 152 E C 2.019 178.820 176.600 0.336 0.000 0.997 152 E CA 1.429 58.013 56.400 0.307 0.000 0.801 152 E CB -0.159 29.644 29.700 0.172 0.000 0.746 152 E HN 0.472 nan 8.360 nan 0.000 0.450 153 K N 0.217 120.772 120.400 0.258 0.000 2.057 153 K HA -0.126 4.195 4.320 0.001 0.000 0.207 153 K C 2.191 178.984 176.600 0.323 0.000 1.049 153 K CA 1.394 57.820 56.287 0.231 0.000 0.931 153 K CB -0.131 32.464 32.500 0.158 0.000 0.714 153 K HN 0.139 nan 8.250 nan 0.000 0.440 154 M N -0.338 119.516 119.600 0.423 0.000 2.117 154 M HA -0.186 4.295 4.480 0.001 0.000 0.262 154 M C 2.122 178.714 176.300 0.487 0.000 1.065 154 M CA 1.447 57.065 55.300 0.530 0.000 1.114 154 M CB -0.347 32.557 32.600 0.505 0.000 1.361 154 M HN 0.405 nan 8.290 nan 0.000 0.408 155 W N 1.199 122.698 121.300 0.331 0.000 2.358 155 W HA -0.183 4.478 4.660 0.001 0.000 0.303 155 W C 1.664 178.288 176.519 0.175 0.000 1.208 155 W CA 1.742 59.246 57.345 0.264 0.000 1.274 155 W CB -0.299 29.338 29.460 0.294 0.000 1.138 155 W HN 0.158 nan 8.180 nan 0.000 0.515 156 T N 0.450 115.059 114.554 0.091 0.000 2.746 156 T HA -0.313 4.038 4.350 0.001 0.000 0.267 156 T C 1.329 175.963 174.700 -0.111 0.000 1.039 156 T CA 2.033 64.091 62.100 -0.069 0.000 1.142 156 T CB -0.917 67.997 68.868 0.077 0.000 0.866 156 T HN 0.377 nan 8.240 nan 0.000 0.444 157 Y N 1.614 121.857 120.300 -0.096 0.000 2.133 157 Y HA -0.069 4.481 4.550 0.001 0.000 0.287 157 Y C 2.290 178.023 175.900 -0.279 0.000 1.134 157 Y CA 1.280 59.282 58.100 -0.163 0.000 1.133 157 Y CB -0.506 37.868 38.460 -0.143 0.000 0.987 157 Y HN 0.092 nan 8.280 nan 0.000 0.502 158 M N 0.709 119.890 119.600 -0.699 0.000 2.117 158 M HA -0.196 4.284 4.480 0.001 0.000 0.262 158 M C 2.334 178.223 176.300 -0.685 0.000 1.065 158 M CA 2.301 57.075 55.300 -0.877 0.000 1.114 158 M CB -0.450 31.912 32.600 -0.397 0.000 1.361 158 M HN 0.377 nan 8.290 nan 0.000 0.408 159 R N -0.659 119.447 120.500 -0.658 0.000 2.193 159 R HA -0.030 4.311 4.340 0.001 0.000 0.229 159 R C 1.309 177.408 176.300 -0.335 0.000 1.110 159 R CA 1.673 57.427 56.100 -0.576 0.000 0.988 159 R CB -0.418 29.174 30.300 -1.179 0.000 0.871 159 R HN 0.112 nan 8.270 nan 0.000 0.458 160 S N -0.093 115.378 115.700 -0.382 0.000 2.539 160 S HA 0.351 4.821 4.470 0.001 0.000 0.221 160 S C 0.321 174.757 174.600 -0.273 0.000 0.987 160 S CA -0.111 57.935 58.200 -0.257 0.000 0.929 160 S CB 0.945 64.029 63.200 -0.193 0.000 0.832 160 S HN 0.522 nan 8.310 nan 0.000 0.492 161 A N 2.406 124.957 122.820 -0.448 0.000 2.477 161 A HA 0.392 4.712 4.320 0.001 0.000 0.246 161 A C 0.125 177.563 177.584 -0.243 0.000 1.078 161 A CA 0.284 52.063 52.037 -0.431 0.000 0.770 161 A CB 0.244 18.786 19.000 -0.765 0.000 1.011 161 A HN 0.223 nan 8.150 nan 0.000 0.494 162 E N 2.803 122.916 120.200 -0.146 0.000 2.263 162 E HA 0.407 4.758 4.350 0.001 0.000 0.268 162 E C -2.375 174.189 176.600 -0.060 0.000 0.884 162 E CA -1.400 54.946 56.400 -0.090 0.000 0.766 162 E CB 1.255 30.917 29.700 -0.063 0.000 1.196 162 E HN 0.714 nan 8.360 nan 0.000 0.416 163 P HA 0.049 nan 4.420 nan 0.000 0.270 163 P C 0.105 177.350 177.300 -0.091 0.000 1.223 163 P CA -0.353 62.709 63.100 -0.062 0.000 0.785 163 P CB 0.619 32.284 31.700 -0.058 0.000 0.923 164 S N -0.039 115.618 115.700 -0.073 0.000 2.558 164 S HA 0.014 4.484 4.470 0.001 0.000 0.293 164 S C 1.127 175.647 174.600 -0.134 0.000 1.292 164 S CA -0.216 57.932 58.200 -0.087 0.000 1.063 164 S CB -0.145 63.072 63.200 0.029 0.000 0.831 164 S HN 0.361 nan 8.310 nan 0.000 0.499 165 V N 3.310 123.035 119.914 -0.315 0.000 3.647 165 V HA 0.458 4.579 4.120 0.001 0.000 0.279 165 V C -0.153 175.830 176.094 -0.186 0.000 1.314 165 V CA -0.207 61.964 62.300 -0.214 0.000 1.125 165 V CB -1.029 30.622 31.823 -0.286 0.000 0.907 165 V HN 0.612 nan 8.190 nan 0.000 0.434 166 F N 2.419 122.454 119.950 0.142 0.000 2.410 166 F HA 0.673 5.201 4.527 0.001 0.000 0.349 166 F C 0.911 176.818 175.800 0.178 0.000 1.117 166 F CA -0.461 57.654 58.000 0.190 0.000 1.104 166 F CB 1.335 40.421 39.000 0.143 0.000 1.122 166 F HN 0.101 nan 8.300 nan 0.000 0.483 167 T N -0.310 114.497 114.554 0.422 0.000 2.925 167 T HA 0.377 4.728 4.350 0.001 0.000 0.285 167 T C 1.057 175.905 174.700 0.245 0.000 1.021 167 T CA -0.919 61.342 62.100 0.268 0.000 1.042 167 T CB 1.908 70.905 68.868 0.215 0.000 1.037 167 T HN 0.708 nan 8.240 nan 0.000 0.481 168 R N 0.389 120.986 120.500 0.161 0.000 2.115 168 R HA 0.034 4.375 4.340 0.001 0.000 0.226 168 R C 0.644 177.038 176.300 0.156 0.000 1.100 168 R CA 1.347 57.531 56.100 0.141 0.000 0.980 168 R CB -0.299 30.056 30.300 0.092 0.000 0.875 168 R HN 0.935 nan 8.270 nan 0.000 0.445 169 T N -5.316 109.331 114.554 0.154 0.000 2.896 169 T HA 0.228 4.578 4.350 0.001 0.000 0.297 169 T C 0.711 175.527 174.700 0.193 0.000 1.108 169 T CA -0.803 61.394 62.100 0.163 0.000 1.004 169 T CB 1.948 70.875 68.868 0.098 0.000 1.159 169 T HN -0.145 nan 8.240 nan 0.000 0.499 170 T N 1.320 116.016 114.554 0.237 0.000 2.746 170 T HA -0.046 4.305 4.350 0.001 0.000 0.267 170 T C 2.410 177.158 174.700 0.081 0.000 1.039 170 T CA 1.724 63.984 62.100 0.267 0.000 1.142 170 T CB -0.850 68.203 68.868 0.307 0.000 0.866 170 T HN 0.860 nan 8.240 nan 0.000 0.444 171 A N 1.397 124.260 122.820 0.072 0.000 1.948 171 A HA -0.206 4.115 4.320 0.001 0.000 0.220 171 A C 2.209 179.763 177.584 -0.049 0.000 1.177 171 A CA 2.109 54.161 52.037 0.024 0.000 0.636 171 A CB -0.676 18.349 19.000 0.042 0.000 0.815 171 A HN 0.663 nan 8.150 nan 0.000 0.449 172 E N -0.532 119.635 120.200 -0.055 0.000 2.077 172 E HA -0.118 4.233 4.350 0.001 0.000 0.193 172 E C 2.077 178.532 176.600 -0.241 0.000 0.989 172 E CA 1.120 57.460 56.400 -0.100 0.000 0.800 172 E CB -0.472 29.203 29.700 -0.041 0.000 0.746 172 E HN 0.501 nan 8.360 nan 0.000 0.452 173 G N 0.701 109.231 108.800 -0.449 0.000 2.433 173 G HA2 -0.249 3.712 3.960 0.001 0.000 0.216 173 G HA3 -0.249 3.712 3.960 0.001 0.000 0.216 173 G C 1.672 176.150 174.900 -0.704 0.000 1.186 173 G CA 1.090 45.515 45.100 -1.126 0.000 0.779 173 G HN 0.242 nan 8.290 nan 0.000 0.543 174 V N 1.748 121.405 119.914 -0.428 0.000 2.287 174 V HA -0.185 3.936 4.120 0.001 0.000 0.248 174 V C 3.361 179.413 176.094 -0.069 0.000 1.053 174 V CA 2.155 64.382 62.300 -0.122 0.000 1.027 174 V CB -1.049 30.768 31.823 -0.010 0.000 0.646 174 V HN 0.491 nan 8.190 nan 0.000 0.447 175 A N -0.146 122.619 122.820 -0.092 0.000 1.908 175 A HA -0.287 4.034 4.320 0.001 0.000 0.218 175 A C 2.389 179.925 177.584 -0.081 0.000 1.181 175 A CA 2.234 54.232 52.037 -0.065 0.000 0.627 175 A CB -0.588 18.373 19.000 -0.065 0.000 0.818 175 A HN 0.498 nan 8.150 nan 0.000 0.445 176 R N -0.578 119.830 120.500 -0.154 0.000 2.081 176 R HA -0.098 4.243 4.340 0.001 0.000 0.235 176 R C 1.983 178.266 176.300 -0.027 0.000 1.131 176 R CA 1.719 57.681 56.100 -0.230 0.000 0.960 176 R CB -0.459 29.498 30.300 -0.572 0.000 0.856 176 R HN 0.310 nan 8.270 nan 0.000 0.436 177 V N 0.904 120.913 119.914 0.159 0.000 2.255 177 V HA -0.284 3.837 4.120 0.001 0.000 0.247 177 V C 2.368 178.537 176.094 0.125 0.000 1.051 177 V CA 2.127 64.581 62.300 0.257 0.000 1.018 177 V CB -0.515 31.445 31.823 0.228 0.000 0.641 177 V HN 0.392 nan 8.190 nan 0.000 0.445 178 R N 0.011 120.550 120.500 0.065 0.000 2.096 178 R HA -0.116 4.225 4.340 0.001 0.000 0.235 178 R C 2.128 178.446 176.300 0.029 0.000 1.127 178 R CA 1.155 57.279 56.100 0.041 0.000 0.968 178 R CB -0.221 30.092 30.300 0.022 0.000 0.861 178 R HN 0.478 nan 8.270 nan 0.000 0.440 179 K N -0.334 120.073 120.400 0.012 0.000 2.404 179 K HA 0.128 4.449 4.320 0.001 0.000 0.194 179 K C 0.949 177.556 176.600 0.012 0.000 1.023 179 K CA 0.279 56.567 56.287 0.001 0.000 1.094 179 K CB 0.782 33.268 32.500 -0.024 0.000 0.841 179 K HN -0.028 nan 8.250 nan 0.000 0.523 180 S N 0.878 116.602 115.700 0.040 0.000 2.577 180 S HA 0.103 4.574 4.470 0.001 0.000 0.219 180 S C -0.109 174.534 174.600 0.071 0.000 0.962 180 S CA -0.124 58.111 58.200 0.060 0.000 0.921 180 S CB 0.074 63.340 63.200 0.109 0.000 0.789 180 S HN 0.235 nan 8.310 nan 0.000 0.497 181 K N 0.535 120.970 120.400 0.057 0.000 3.071 181 K HA -0.220 4.101 4.320 0.001 0.000 0.265 181 K C 0.816 177.451 176.600 0.058 0.000 1.060 181 K CA 0.303 56.619 56.287 0.049 0.000 0.767 181 K CB -2.175 30.347 32.500 0.036 0.000 1.241 181 K HN 0.605 nan 8.250 nan 0.000 0.486 182 G N -0.146 108.700 108.800 0.076 0.000 2.176 182 G HA2 -0.314 3.647 3.960 0.001 0.000 0.253 182 G HA3 -0.314 3.647 3.960 0.001 0.000 0.253 182 G C 0.545 175.499 174.900 0.090 0.000 0.979 182 G CA 0.517 45.662 45.100 0.075 0.000 0.641 182 G HN 0.225 nan 8.290 nan 0.000 0.530 183 K N -0.717 119.753 120.400 0.115 0.000 2.387 183 K HA 0.405 4.725 4.320 0.001 0.000 0.198 183 K C -0.093 176.642 176.600 0.225 0.000 1.022 183 K CA -0.143 56.221 56.287 0.129 0.000 1.128 183 K CB 0.361 32.922 32.500 0.101 0.000 0.853 183 K HN 0.489 nan 8.250 nan 0.000 0.523 184 F N 0.568 120.560 119.950 0.069 0.000 2.561 184 F HA 0.516 5.044 4.527 0.001 0.000 0.313 184 F C -1.282 174.598 175.800 0.134 0.000 1.126 184 F CA -0.952 57.110 58.000 0.102 0.000 0.918 184 F CB 1.477 40.522 39.000 0.074 0.000 1.199 184 F HN -0.098 nan 8.300 nan 0.000 0.444 185 A N 5.443 128.026 122.820 -0.396 0.000 2.384 185 A HA 0.790 5.111 4.320 0.001 0.000 0.312 185 A C -2.180 175.185 177.584 -0.365 0.000 1.113 185 A CA -0.623 51.287 52.037 -0.212 0.000 0.779 185 A CB 1.139 20.080 19.000 -0.098 0.000 1.307 185 A HN 0.806 nan 8.150 nan 0.000 0.436 186 F N 0.965 120.796 119.950 -0.198 0.000 2.529 186 F HA 0.611 5.139 4.527 0.001 0.000 0.320 186 F C -1.052 174.753 175.800 0.010 0.000 1.118 186 F CA -0.791 57.168 58.000 -0.068 0.000 0.915 186 F CB 1.505 40.590 39.000 0.140 0.000 1.161 186 F HN 0.435 nan 8.300 nan 0.000 0.445 187 L N 7.504 128.472 121.223 -0.425 0.000 2.260 187 L HA 0.589 4.930 4.340 0.001 0.000 0.289 187 L C -0.660 175.933 176.870 -0.462 0.000 1.057 187 L CA -0.436 54.229 54.840 -0.291 0.000 0.811 187 L CB 1.074 43.056 42.059 -0.127 0.000 1.184 187 L HN 0.582 nan 8.230 nan 0.000 0.429 188 L N -0.001 121.092 121.223 -0.215 0.000 2.600 188 L HA 0.624 4.965 4.340 0.001 0.000 0.257 188 L C -0.932 175.920 176.870 -0.030 0.000 1.048 188 L CA -1.074 53.690 54.840 -0.126 0.000 0.869 188 L CB 1.928 44.005 42.059 0.030 0.000 1.482 188 L HN 0.338 nan 8.230 nan 0.000 0.408 189 E N 0.605 120.813 120.200 0.013 0.000 2.392 189 E HA 0.096 4.447 4.350 0.001 0.000 0.264 189 E C 0.932 177.580 176.600 0.081 0.000 1.024 189 E CA 0.468 56.877 56.400 0.015 0.000 0.903 189 E CB 1.343 31.079 29.700 0.060 0.000 0.963 189 E HN 0.754 nan 8.360 nan 0.000 0.432 190 S N 1.620 117.334 115.700 0.022 0.000 2.387 190 S HA -0.279 4.192 4.470 0.001 0.000 0.230 190 S C 1.921 176.619 174.600 0.162 0.000 1.035 190 S CA 1.910 60.145 58.200 0.059 0.000 1.014 190 S CB -0.884 62.308 63.200 -0.013 0.000 0.836 190 S HN 0.729 nan 8.310 nan 0.000 0.466 191 T N 0.803 115.473 114.554 0.192 0.000 2.652 191 T HA -0.082 4.269 4.350 0.001 0.000 0.267 191 T C 1.769 176.840 174.700 0.619 0.000 1.039 191 T CA 1.657 63.989 62.100 0.386 0.000 1.153 191 T CB -0.644 68.491 68.868 0.444 0.000 0.863 191 T HN 0.298 nan 8.240 nan 0.000 0.428 192 M N 1.933 121.823 119.600 0.483 0.000 2.159 192 M HA 0.065 4.546 4.480 0.001 0.000 0.263 192 M C 2.319 178.835 176.300 0.361 0.000 1.063 192 M CA 1.041 56.588 55.300 0.412 0.000 1.110 192 M CB -0.987 31.827 32.600 0.357 0.000 1.374 192 M HN 0.207 nan 8.290 nan 0.000 0.411 193 N N 0.514 119.392 118.700 0.297 0.000 2.043 193 N HA -0.170 4.571 4.740 0.001 0.000 0.193 193 N C 1.552 177.206 175.510 0.242 0.000 1.037 193 N CA 1.620 54.813 53.050 0.238 0.000 0.851 193 N CB -0.077 38.515 38.487 0.176 0.000 1.027 193 N HN 0.473 nan 8.380 nan 0.000 0.422 194 E N -1.246 119.136 120.200 0.304 0.000 2.150 194 E HA -0.191 4.160 4.350 0.001 0.000 0.193 194 E C 1.665 178.478 176.600 0.354 0.000 0.985 194 E CA 0.688 57.292 56.400 0.341 0.000 0.814 194 E CB -0.206 29.731 29.700 0.394 0.000 0.752 194 E HN 0.470 nan 8.360 nan 0.000 0.466 195 Y N 1.660 122.092 120.300 0.221 0.000 2.114 195 Y HA -0.244 4.307 4.550 0.002 0.000 0.284 195 Y C 2.357 178.211 175.900 -0.076 0.000 1.143 195 Y CA 2.048 60.041 58.100 -0.178 0.000 1.135 195 Y CB -0.601 37.516 38.460 -0.572 0.000 0.980 195 Y HN -0.110 nan 8.280 nan 0.000 0.499 196 T N 0.331 114.837 114.554 -0.079 0.000 2.759 196 T HA -0.243 4.108 4.350 0.001 0.000 0.269 196 T C 1.682 176.316 174.700 -0.111 0.000 1.042 196 T CA 1.621 63.639 62.100 -0.136 0.000 1.140 196 T CB -0.372 68.543 68.868 0.078 0.000 0.864 196 T HN 0.509 nan 8.240 nan 0.000 0.455 197 E N 0.468 120.663 120.200 -0.009 0.000 2.209 197 E HA -0.158 4.193 4.350 0.001 0.000 0.196 197 E C 1.456 178.050 176.600 -0.011 0.000 0.993 197 E CA 0.772 57.186 56.400 0.023 0.000 0.819 197 E CB 0.132 29.885 29.700 0.089 0.000 0.745 197 E HN 0.326 nan 8.360 nan 0.000 0.477 198 Q N 0.245 119.999 119.800 -0.077 0.000 2.220 198 Q HA 0.129 4.470 4.340 0.001 0.000 0.205 198 Q C -0.367 175.533 176.000 -0.168 0.000 0.865 198 Q CA 0.140 55.900 55.803 -0.072 0.000 0.960 198 Q CB 0.724 29.461 28.738 -0.003 0.000 1.097 198 Q HN 0.031 nan 8.270 nan 0.000 0.493 199 R N 0.720 121.086 120.500 -0.223 0.000 2.589 199 R HA 0.393 4.733 4.340 0.001 0.000 0.293 199 R C 0.049 176.290 176.300 -0.099 0.000 0.963 199 R CA -0.642 55.331 56.100 -0.212 0.000 0.905 199 R CB 1.339 31.442 30.300 -0.329 0.000 1.144 199 R HN -0.036 nan 8.270 nan 0.000 0.459 200 K N 2.832 123.195 120.400 -0.062 0.000 2.485 200 K HA 0.036 4.357 4.320 0.001 0.000 0.277 200 K C -1.364 175.224 176.600 -0.021 0.000 0.990 200 K CA -0.819 55.451 56.287 -0.028 0.000 0.994 200 K CB 0.455 32.947 32.500 -0.013 0.000 0.906 200 K HN 0.318 nan 8.250 nan 0.000 0.488 201 P HA 0.123 nan 4.420 nan 0.000 0.253 201 P C -0.797 176.503 177.300 0.000 0.000 1.459 201 P CA -0.118 62.981 63.100 -0.001 0.000 0.908 201 P CB -0.331 31.372 31.700 0.005 0.000 1.470 202 c N 1.090 119.686 118.600 -0.007 0.000 4.300 202 c HA -0.106 4.465 4.570 0.001 0.000 0.304 202 c C 1.085 175.182 174.090 0.012 0.000 1.367 202 c CA 0.946 57.275 56.329 -0.000 0.000 2.032 202 c CB -3.054 39.458 42.510 0.003 0.000 1.285 202 c HN 0.525 nan 8.230 nan 0.000 0.737 203 D N -0.593 119.816 120.400 0.016 0.000 2.469 203 D HA 0.161 4.802 4.640 0.001 0.000 0.213 203 D C 0.546 176.868 176.300 0.036 0.000 1.135 203 D CA 0.811 54.826 54.000 0.025 0.000 0.834 203 D CB 0.071 40.886 40.800 0.024 0.000 1.009 203 D HN 0.694 nan 8.370 nan 0.000 0.507 204 T N -2.616 111.961 114.554 0.038 0.000 2.942 204 T HA 0.720 5.070 4.350 0.001 0.000 0.289 204 T C -0.314 174.419 174.700 0.056 0.000 1.044 204 T CA -0.935 61.199 62.100 0.055 0.000 1.023 204 T CB 2.531 71.440 68.868 0.069 0.000 1.123 204 T HN 0.079 nan 8.240 nan 0.000 0.512 205 M N 1.268 120.907 119.600 0.066 0.000 2.413 205 M HA 0.428 4.909 4.480 0.001 0.000 0.287 205 M C -1.518 174.824 176.300 0.070 0.000 1.186 205 M CA -0.728 54.610 55.300 0.063 0.000 0.927 205 M CB 2.343 34.972 32.600 0.048 0.000 1.715 205 M HN 0.881 nan 8.290 nan 0.000 0.478 206 K N 3.733 124.177 120.400 0.074 0.000 2.276 206 K HA 0.590 4.911 4.320 0.001 0.000 0.283 206 K C -1.288 175.339 176.600 0.045 0.000 1.044 206 K CA -0.519 55.808 56.287 0.067 0.000 0.944 206 K CB 0.731 33.278 32.500 0.079 0.000 1.012 206 K HN 0.518 nan 8.250 nan 0.000 0.472 207 V N 0.898 120.832 119.914 0.033 0.000 2.823 207 V HA 0.860 4.981 4.120 0.001 0.000 0.312 207 V C 0.235 176.336 176.094 0.012 0.000 1.072 207 V CA -0.065 62.247 62.300 0.020 0.000 0.937 207 V CB 0.725 32.556 31.823 0.014 0.000 1.013 207 V HN 1.101 nan 8.190 nan 0.000 0.430 208 G N 2.149 110.954 108.800 0.009 0.000 2.796 208 G HA2 0.304 4.264 3.960 0.001 0.000 0.226 208 G HA3 0.304 4.264 3.960 0.001 0.000 0.226 208 G C 0.250 175.152 174.900 0.003 0.000 1.381 208 G CA -0.031 45.073 45.100 0.006 0.000 0.867 208 G HN 2.085 nan 8.290 nan 0.000 0.552 209 G N -0.531 108.270 108.800 0.001 0.000 2.580 209 G HA2 0.521 4.481 3.960 0.001 0.000 0.278 209 G HA3 0.521 4.481 3.960 0.001 0.000 0.278 209 G C 0.143 175.029 174.900 -0.023 0.000 1.212 209 G CA -0.097 44.997 45.100 -0.010 0.000 0.939 209 G HN 0.852 nan 8.290 nan 0.000 0.513 210 N N -0.722 117.949 118.700 -0.049 0.000 2.482 210 N HA 0.105 4.845 4.740 0.001 0.000 0.260 210 N C 1.066 176.513 175.510 -0.106 0.000 1.236 210 N CA -0.647 52.347 53.050 -0.094 0.000 0.938 210 N CB 1.502 39.917 38.487 -0.119 0.000 1.128 210 N HN 0.123 nan 8.380 nan 0.000 0.448 211 L N 0.491 121.592 121.223 -0.204 0.000 2.240 211 L HA 0.037 4.378 4.340 0.001 0.000 0.211 211 L C 0.521 177.223 176.870 -0.279 0.000 1.106 211 L CA 1.336 56.016 54.840 -0.267 0.000 0.793 211 L CB -0.702 40.978 42.059 -0.631 0.000 0.927 211 L HN 0.691 nan 8.230 nan 0.000 0.446 212 D N -3.994 116.212 120.400 -0.322 0.000 2.677 212 D HA 0.399 5.040 4.640 0.001 0.000 0.298 212 D C -0.883 175.300 176.300 -0.194 0.000 1.250 212 D CA -0.688 53.175 54.000 -0.228 0.000 0.888 212 D CB 1.091 41.722 40.800 -0.282 0.000 1.397 212 D HN -0.264 nan 8.370 nan 0.000 0.461 213 S N -0.861 114.745 115.700 -0.156 0.000 2.733 213 S HA 0.664 5.135 4.470 0.001 0.000 0.294 213 S C -0.640 173.858 174.600 -0.170 0.000 1.149 213 S CA -0.923 57.183 58.200 -0.156 0.000 1.034 213 S CB 1.078 64.209 63.200 -0.115 0.000 1.015 213 S HN 0.651 nan 8.310 nan 0.000 0.486 214 K N 1.018 121.287 120.400 -0.218 0.000 2.395 214 K HA 0.851 5.171 4.320 0.001 0.000 0.272 214 K C -0.616 175.797 176.600 -0.312 0.000 0.984 214 K CA -1.269 54.874 56.287 -0.239 0.000 0.816 214 K CB 0.846 33.203 32.500 -0.237 0.000 1.504 214 K HN 0.603 nan 8.250 nan 0.000 0.375 215 G N -0.178 108.415 108.800 -0.345 0.000 2.690 215 G HA2 0.556 4.517 3.960 0.001 0.000 0.293 215 G HA3 0.556 4.517 3.960 0.001 0.000 0.293 215 G C -1.980 172.675 174.900 -0.410 0.000 1.399 215 G CA -0.613 44.233 45.100 -0.424 0.000 0.890 215 G HN 0.283 nan 8.290 nan 0.000 0.485 216 Y N -0.110 119.901 120.300 -0.481 0.000 2.310 216 Y HA 0.667 5.218 4.550 0.001 0.000 0.326 216 Y C 0.946 176.535 175.900 -0.519 0.000 1.151 216 Y CA -0.876 56.889 58.100 -0.559 0.000 1.195 216 Y CB 1.937 39.864 38.460 -0.890 0.000 1.210 216 Y HN 0.687 nan 8.280 nan 0.000 0.483 217 G N 0.924 109.804 108.800 0.133 0.000 2.533 217 G HA2 0.537 4.497 3.960 0.001 0.000 0.304 217 G HA3 0.537 4.497 3.960 0.001 0.000 0.304 217 G C -1.625 173.669 174.900 0.656 0.000 1.263 217 G CA -0.862 44.502 45.100 0.440 0.000 0.964 217 G HN 0.430 nan 8.290 nan 0.000 0.479 218 V N 0.951 121.172 119.914 0.511 0.000 2.488 218 V HA 0.516 4.637 4.120 0.001 0.000 0.277 218 V C 0.798 176.936 176.094 0.073 0.000 1.046 218 V CA -0.130 62.312 62.300 0.237 0.000 0.986 218 V CB 0.709 32.586 31.823 0.089 0.000 0.989 218 V HN 0.993 nan 8.190 nan 0.000 0.475 219 A N 4.541 127.303 122.820 -0.096 0.000 2.325 219 A HA 0.915 5.236 4.320 0.001 0.000 0.333 219 A C 0.166 177.588 177.584 -0.271 0.000 1.155 219 A CA -0.370 51.439 52.037 -0.380 0.000 0.814 219 A CB 1.344 19.921 19.000 -0.704 0.000 1.206 219 A HN 0.905 nan 8.150 nan 0.000 0.482 220 T N -0.232 114.151 114.554 -0.285 0.000 2.903 220 T HA 0.750 5.101 4.350 0.001 0.000 0.299 220 T C -3.209 171.359 174.700 -0.220 0.000 1.093 220 T CA -2.034 59.946 62.100 -0.200 0.000 1.002 220 T CB 1.597 70.386 68.868 -0.132 0.000 1.127 220 T HN 0.322 nan 8.240 nan 0.000 0.488 221 P HA 0.238 nan 4.420 nan 0.000 0.272 221 P C -0.337 176.876 177.300 -0.146 0.000 1.223 221 P CA -0.614 62.378 63.100 -0.179 0.000 0.784 221 P CB 0.395 32.009 31.700 -0.143 0.000 0.923 222 K N 1.640 121.953 120.400 -0.146 0.000 2.511 222 K HA 0.150 4.470 4.320 0.001 0.000 0.280 222 K C 1.514 178.066 176.600 -0.080 0.000 1.008 222 K CA 1.354 57.578 56.287 -0.106 0.000 1.050 222 K CB -0.879 31.562 32.500 -0.098 0.000 0.889 222 K HN 0.894 nan 8.250 nan 0.000 0.484 223 G N 1.419 110.182 108.800 -0.062 0.000 2.176 223 G HA2 -0.288 3.673 3.960 0.001 0.000 0.253 223 G HA3 -0.288 3.673 3.960 0.001 0.000 0.253 223 G C 0.280 175.154 174.900 -0.044 0.000 0.979 223 G CA 0.478 45.551 45.100 -0.046 0.000 0.641 223 G HN 0.646 nan 8.290 nan 0.000 0.530 224 S N 0.568 116.236 115.700 -0.054 0.000 2.549 224 S HA 0.470 4.941 4.470 0.001 0.000 0.283 224 S C 1.886 176.464 174.600 -0.037 0.000 1.320 224 S CA 0.913 59.084 58.200 -0.049 0.000 1.058 224 S CB 0.898 64.060 63.200 -0.064 0.000 0.882 224 S HN 1.508 nan 8.310 nan 0.000 0.498 225 S N 4.891 120.574 115.700 -0.029 0.000 2.555 225 S HA 0.032 4.503 4.470 0.001 0.000 0.230 225 S C 1.358 175.946 174.600 -0.021 0.000 0.978 225 S CA 0.380 58.567 58.200 -0.021 0.000 0.934 225 S CB -0.482 62.709 63.200 -0.015 0.000 0.766 225 S HN 0.755 nan 8.310 nan 0.000 0.533 226 L N 0.389 121.595 121.223 -0.029 0.000 2.509 226 L HA 0.243 4.583 4.340 0.001 0.000 0.222 226 L C 2.804 179.656 176.870 -0.031 0.000 1.123 226 L CA 0.144 54.967 54.840 -0.030 0.000 0.856 226 L CB -0.403 41.634 42.059 -0.038 0.000 0.985 226 L HN 0.310 nan 8.230 nan 0.000 0.456 227 R N 0.492 120.971 120.500 -0.034 0.000 2.097 227 R HA -0.190 4.151 4.340 0.001 0.000 0.236 227 R C 2.081 178.371 176.300 -0.016 0.000 1.135 227 R CA 2.414 58.496 56.100 -0.031 0.000 0.934 227 R CB -0.315 29.965 30.300 -0.033 0.000 0.846 227 R HN 0.202 nan 8.270 nan 0.000 0.431 228 T N 0.876 115.422 114.554 -0.013 0.000 2.770 228 T HA -0.015 4.335 4.350 0.001 0.000 0.263 228 T C -1.190 173.507 174.700 -0.006 0.000 1.039 228 T CA 1.282 63.379 62.100 -0.006 0.000 1.142 228 T CB -0.859 68.006 68.868 -0.005 0.000 0.868 228 T HN 0.316 nan 8.240 nan 0.000 0.435 229 P HA -0.060 nan 4.420 nan 0.000 0.216 229 P C 1.642 178.936 177.300 -0.010 0.000 1.153 229 P CA 0.669 63.767 63.100 -0.004 0.000 0.858 229 P CB -0.226 31.472 31.700 -0.002 0.000 0.789 230 V N -0.205 119.700 119.914 -0.017 0.000 2.358 230 V HA -0.249 3.871 4.120 0.001 0.000 0.246 230 V C 2.378 178.467 176.094 -0.009 0.000 1.047 230 V CA 2.263 64.550 62.300 -0.022 0.000 1.035 230 V CB -1.363 30.443 31.823 -0.029 0.000 0.658 230 V HN 0.153 nan 8.190 nan 0.000 0.452 231 N N 0.252 118.953 118.700 0.003 0.000 2.084 231 N HA -0.142 4.599 4.740 0.001 0.000 0.190 231 N C 1.665 177.176 175.510 0.001 0.000 1.030 231 N CA 1.666 54.726 53.050 0.016 0.000 0.849 231 N CB -0.292 38.206 38.487 0.019 0.000 1.012 231 N HN 0.437 nan 8.380 nan 0.000 0.423 232 L N -0.366 120.851 121.223 -0.010 0.000 2.093 232 L HA -0.054 4.287 4.340 0.001 0.000 0.208 232 L C 2.430 179.264 176.870 -0.059 0.000 1.085 232 L CA 1.091 55.918 54.840 -0.023 0.000 0.755 232 L CB -0.632 41.419 42.059 -0.014 0.000 0.904 232 L HN 0.220 nan 8.230 nan 0.000 0.435 233 A N -0.102 122.674 122.820 -0.072 0.000 1.902 233 A HA -0.144 4.177 4.320 0.001 0.000 0.217 233 A C 2.359 179.850 177.584 -0.155 0.000 1.181 233 A CA 1.764 53.706 52.037 -0.158 0.000 0.623 233 A CB -0.814 18.125 19.000 -0.102 0.000 0.818 233 A HN 0.174 nan 8.150 nan 0.000 0.443 234 V N 0.149 120.026 119.914 -0.062 0.000 2.295 234 V HA -0.267 3.854 4.120 0.001 0.000 0.246 234 V C 2.582 178.674 176.094 -0.004 0.000 1.049 234 V CA 2.005 64.301 62.300 -0.006 0.000 1.024 234 V CB -0.788 31.082 31.823 0.079 0.000 0.648 234 V HN 0.568 nan 8.190 nan 0.000 0.447 235 L N -0.177 121.038 121.223 -0.012 0.000 2.046 235 L HA -0.216 4.124 4.340 0.001 0.000 0.208 235 L C 2.588 179.436 176.870 -0.037 0.000 1.077 235 L CA 1.905 56.738 54.840 -0.011 0.000 0.747 235 L CB -0.607 41.447 42.059 -0.008 0.000 0.896 235 L HN 0.301 nan 8.230 nan 0.000 0.432 236 K N 0.820 121.170 120.400 -0.084 0.000 2.026 236 K HA -0.165 4.156 4.320 0.001 0.000 0.208 236 K C 1.982 178.518 176.600 -0.106 0.000 1.048 236 K CA 1.547 57.767 56.287 -0.111 0.000 0.929 236 K CB -0.358 32.021 32.500 -0.201 0.000 0.713 236 K HN 0.150 nan 8.250 nan 0.000 0.439 237 L N 0.297 121.436 121.223 -0.139 0.000 2.046 237 L HA -0.177 4.163 4.340 0.001 0.000 0.208 237 L C 2.599 179.467 176.870 -0.003 0.000 1.077 237 L CA 1.546 56.341 54.840 -0.075 0.000 0.747 237 L CB -0.704 41.307 42.059 -0.080 0.000 0.896 237 L HN 0.342 nan 8.230 nan 0.000 0.432 238 S N 0.033 115.741 115.700 0.013 0.000 2.353 238 S HA -0.240 4.231 4.470 0.001 0.000 0.222 238 S C 1.843 176.457 174.600 0.023 0.000 1.035 238 S CA 1.749 59.972 58.200 0.038 0.000 1.025 238 S CB -0.152 63.074 63.200 0.042 0.000 0.902 238 S HN 0.455 nan 8.310 nan 0.000 0.440 239 E N 0.478 120.683 120.200 0.008 0.000 2.204 239 E HA 0.017 4.367 4.350 0.001 0.000 0.194 239 E C 2.056 178.662 176.600 0.011 0.000 0.989 239 E CA 0.810 57.214 56.400 0.007 0.000 0.824 239 E CB -0.214 29.486 29.700 0.001 0.000 0.756 239 E HN 0.637 nan 8.360 nan 0.000 0.477 240 A N 0.179 123.006 122.820 0.011 0.000 2.208 240 A HA 0.208 4.529 4.320 0.001 0.000 0.209 240 A C 1.805 179.407 177.584 0.029 0.000 1.161 240 A CA 0.857 52.907 52.037 0.022 0.000 0.782 240 A CB -0.265 18.751 19.000 0.027 0.000 0.816 240 A HN 0.333 nan 8.150 nan 0.000 0.477 241 G N -1.886 106.933 108.800 0.032 0.000 2.159 241 G HA2 -0.284 3.676 3.960 0.001 0.000 0.256 241 G HA3 -0.284 3.676 3.960 0.001 0.000 0.256 241 G C 0.942 175.874 174.900 0.053 0.000 0.977 241 G CA 0.551 45.676 45.100 0.041 0.000 0.652 241 G HN 0.621 nan 8.290 nan 0.000 0.531 242 V N 0.901 120.846 119.914 0.050 0.000 2.427 242 V HA -0.073 4.048 4.120 0.001 0.000 0.248 242 V C 2.909 179.047 176.094 0.073 0.000 1.051 242 V CA 2.154 64.486 62.300 0.054 0.000 1.048 242 V CB -0.439 31.408 31.823 0.041 0.000 0.666 242 V HN 0.501 nan 8.190 nan 0.000 0.456 243 L N -0.219 121.060 121.223 0.093 0.000 2.046 243 L HA -0.192 4.149 4.340 0.001 0.000 0.208 243 L C 2.398 179.396 176.870 0.214 0.000 1.077 243 L CA 1.625 56.570 54.840 0.174 0.000 0.747 243 L CB -0.840 41.344 42.059 0.209 0.000 0.896 243 L HN 0.354 nan 8.230 nan 0.000 0.432 244 D N 0.175 120.659 120.400 0.140 0.000 2.117 244 D HA -0.189 4.452 4.640 0.001 0.000 0.197 244 D C 2.139 178.527 176.300 0.146 0.000 0.987 244 D CA 1.178 55.252 54.000 0.124 0.000 0.829 244 D CB -0.015 40.832 40.800 0.078 0.000 0.961 244 D HN 0.251 nan 8.370 nan 0.000 0.460 245 K N 0.427 120.901 120.400 0.125 0.000 2.057 245 K HA -0.059 4.262 4.320 0.001 0.000 0.207 245 K C 2.341 179.038 176.600 0.162 0.000 1.049 245 K CA 0.575 56.930 56.287 0.115 0.000 0.931 245 K CB -0.061 32.485 32.500 0.077 0.000 0.714 245 K HN 0.080 nan 8.250 nan 0.000 0.440 246 L N 0.669 122.015 121.223 0.204 0.000 2.046 246 L HA -0.193 4.148 4.340 0.001 0.000 0.208 246 L C 2.607 179.856 176.870 0.632 0.000 1.077 246 L CA 1.294 56.327 54.840 0.322 0.000 0.747 246 L CB -0.402 41.700 42.059 0.071 0.000 0.896 246 L HN 0.214 nan 8.230 nan 0.000 0.432 247 K N 0.261 121.001 120.400 0.567 0.000 2.026 247 K HA -0.182 4.138 4.320 0.001 0.000 0.208 247 K C 1.968 178.811 176.600 0.406 0.000 1.048 247 K CA 1.492 58.013 56.287 0.390 0.000 0.929 247 K CB 0.039 32.532 32.500 -0.012 0.000 0.713 247 K HN 0.247 nan 8.250 nan 0.000 0.439 248 N N 1.295 120.189 118.700 0.323 0.000 2.104 248 N HA -0.205 4.536 4.740 0.001 0.000 0.190 248 N C 1.583 177.243 175.510 0.250 0.000 1.024 248 N CA 1.167 54.416 53.050 0.332 0.000 0.853 248 N CB -0.188 38.432 38.487 0.221 0.000 1.008 248 N HN 0.288 nan 8.380 nan 0.000 0.424 249 K N -0.314 120.176 120.400 0.151 0.000 2.032 249 K HA -0.144 4.177 4.320 0.001 0.000 0.209 249 K C 1.506 177.988 176.600 -0.197 0.000 1.048 249 K CA 1.362 57.581 56.287 -0.115 0.000 0.927 249 K CB -0.140 32.182 32.500 -0.296 0.000 0.712 249 K HN 0.220 nan 8.250 nan 0.000 0.441 250 W N -1.183 120.293 121.300 0.293 0.000 2.942 250 W HA 0.101 4.761 4.660 0.001 0.000 0.263 250 W C 1.887 178.440 176.519 0.056 0.000 1.296 250 W CA -0.665 56.784 57.345 0.173 0.000 1.504 250 W CB 0.112 29.670 29.460 0.163 0.000 1.096 250 W HN 0.171 nan 8.180 nan 0.000 0.639 251 W N -2.009 119.307 121.300 0.026 0.000 2.678 251 W HA -0.021 4.640 4.660 0.001 0.000 0.282 251 W C 1.391 177.660 176.519 -0.418 0.000 1.137 251 W CA 0.882 58.030 57.345 -0.327 0.000 1.515 251 W CB -0.596 28.297 29.460 -0.946 0.000 1.101 251 W HN -0.114 nan 8.180 nan 0.000 0.564 252 Y N -0.042 120.463 120.300 0.342 0.000 2.607 252 Y HA 0.036 4.586 4.550 0.001 0.000 0.276 252 Y C 2.012 177.974 175.900 0.103 0.000 1.117 252 Y CA 0.148 58.363 58.100 0.191 0.000 1.273 252 Y CB -1.011 37.549 38.460 0.168 0.000 1.282 252 Y HN -0.241 nan 8.280 nan 0.000 0.514 253 D N 0.901 121.421 120.400 0.200 0.000 2.149 253 D HA -0.136 4.505 4.640 0.001 0.000 0.198 253 D C 1.156 177.482 176.300 0.043 0.000 0.990 253 D CA 1.436 55.488 54.000 0.086 0.000 0.839 253 D CB -0.147 40.663 40.800 0.017 0.000 0.948 253 D HN 0.274 nan 8.370 nan 0.000 0.460 254 K N 0.416 120.835 120.400 0.032 0.000 2.437 254 K HA 0.207 4.528 4.320 0.001 0.000 0.198 254 K C 0.839 177.455 176.600 0.027 0.000 1.024 254 K CA -0.268 56.029 56.287 0.017 0.000 1.148 254 K CB 0.768 33.274 32.500 0.011 0.000 0.860 254 K HN -0.020 nan 8.250 nan 0.000 0.515 255 G N 1.068 109.902 108.800 0.055 0.000 2.414 255 G HA2 -0.083 3.877 3.960 0.001 0.000 0.236 255 G HA3 -0.083 3.877 3.960 0.001 0.000 0.236 255 G C -0.027 174.887 174.900 0.022 0.000 1.293 255 G CA -0.184 44.943 45.100 0.045 0.000 0.869 255 G HN 0.328 nan 8.290 nan 0.000 0.556 256 E N 0.200 120.396 120.200 -0.007 0.000 2.562 256 E HA 0.138 4.489 4.350 0.001 0.000 0.214 256 E C 0.197 176.798 176.600 0.001 0.000 0.979 256 E CA -0.307 56.089 56.400 -0.007 0.000 1.002 256 E CB 0.622 30.306 29.700 -0.026 0.000 1.048 256 E HN 0.421 nan 8.360 nan 0.000 0.488 257 c N 0.000 118.606 118.600 0.011 0.000 2.653 257 c HA 0.000 4.571 4.570 0.001 0.000 0.325 257 c CA 0.000 56.338 56.329 0.015 0.000 1.963 257 c CB 0.000 42.518 42.510 0.013 0.000 2.134 257 c HN 0.000 nan 8.230 nan 0.000 0.568