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 3gcd_1_C DATA FIRST_RESID 4 DATA SEQUENCE KILHNQNVNS WGPITVTPTT DGGETRFDGQ IIVQMENDPV VAKAAANLAG DATA SEQUENCE KHAESSVVVQ LDSDGNYRVV YGDPSKLDGK LRWQLVGHGR DHSETNNTRL DATA SEQUENCE SGYSADELAV KLAKFQQSFN QAENINNKPD HISIVGCSLV SDDKQKGFGH DATA SEQUENCE QFINAMDANG LRVDVSVRSS ELAVDEAGRK HTKDANGDWV QKAENNKVSL DATA SEQUENCE SW 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 0.000 176.515 176.600 -0.142 0.000 0.988 4 K CA 0.000 56.173 56.287 -0.189 0.000 0.838 4 K CB 0.000 32.273 32.500 -0.378 0.000 1.064 5 I N 3.187 123.697 120.570 -0.099 0.000 2.906 5 I HA -0.170 4.013 4.170 0.022 0.000 0.301 5 I C 0.354 176.429 176.117 -0.070 0.000 1.221 5 I CA 0.136 61.390 61.300 -0.076 0.000 1.435 5 I CB 0.033 37.997 38.000 -0.061 0.000 1.345 5 I HN 0.349 nan 8.210 nan 0.000 0.558 6 L N 8.589 129.771 121.223 -0.068 0.000 2.290 6 L HA 0.307 4.660 4.340 0.022 0.000 0.284 6 L C -0.430 176.423 176.870 -0.028 0.000 1.078 6 L CA 0.152 54.953 54.840 -0.064 0.000 0.815 6 L CB 0.442 42.451 42.059 -0.084 0.000 1.162 6 L HN 0.552 nan 8.230 nan 0.000 0.435 7 H N 4.411 123.372 119.070 -0.182 0.000 3.092 7 H HA 0.368 4.938 4.556 0.022 0.000 0.308 7 H C -0.473 174.712 175.328 -0.237 0.000 1.047 7 H CA -0.518 55.416 56.048 -0.191 0.000 1.466 7 H CB 0.686 30.293 29.762 -0.260 0.000 1.597 7 H HN 0.810 nan 8.280 nan 0.000 0.512 8 N N 2.960 121.817 118.700 0.262 0.000 2.160 8 N HA 0.051 4.804 4.740 0.022 0.000 0.226 8 N C -0.500 175.375 175.510 0.608 0.000 1.256 8 N CA -0.354 52.929 53.050 0.389 0.000 0.890 8 N CB 0.614 39.205 38.487 0.173 0.000 1.116 8 N HN 0.527 nan 8.380 nan 0.000 0.517 9 Q N 0.178 120.339 119.800 0.602 0.000 2.204 9 Q HA 0.310 4.664 4.340 0.022 0.000 0.254 9 Q C -0.621 175.688 176.000 0.516 0.000 0.981 9 Q CA -1.049 55.017 55.803 0.439 0.000 0.897 9 Q CB 0.875 29.771 28.738 0.265 0.000 1.273 9 Q HN 0.194 nan 8.270 nan 0.000 0.464 10 N N 0.411 119.262 118.700 0.253 0.000 2.607 10 N HA -0.190 4.563 4.740 0.022 0.000 0.285 10 N C 0.175 175.688 175.510 0.004 0.000 1.151 10 N CA 0.506 53.642 53.050 0.143 0.000 0.749 10 N CB -0.634 37.965 38.487 0.187 0.000 0.923 10 N HN 0.569 nan 8.380 nan 0.000 0.552 11 V N 2.302 121.993 119.914 -0.371 0.000 2.527 11 V HA -0.272 3.861 4.120 0.022 0.000 0.255 11 V C 1.803 177.608 176.094 -0.482 0.000 1.081 11 V CA 2.419 64.133 62.300 -0.977 0.000 1.092 11 V CB -0.356 30.982 31.823 -0.808 0.000 0.673 11 V HN 0.704 nan 8.190 nan 0.000 0.470 12 N N 0.459 119.051 118.700 -0.181 0.000 2.520 12 N HA -0.072 4.681 4.740 0.022 0.000 0.185 12 N C 1.801 177.342 175.510 0.052 0.000 1.068 12 N CA 1.453 54.470 53.050 -0.055 0.000 0.911 12 N CB -0.030 38.438 38.487 -0.032 0.000 0.961 12 N HN 0.780 nan 8.380 nan 0.000 0.446 13 S N -1.553 114.239 115.700 0.153 0.000 2.517 13 S HA 0.083 4.566 4.470 0.022 0.000 0.214 13 S C 0.420 175.196 174.600 0.292 0.000 0.991 13 S CA -0.556 57.785 58.200 0.235 0.000 0.906 13 S CB -0.101 63.288 63.200 0.314 0.000 0.789 13 S HN 0.116 nan 8.310 nan 0.000 0.513 14 W N 2.855 124.107 121.300 -0.079 0.000 2.123 14 W HA 0.601 5.271 4.660 0.018 0.000 0.351 14 W C 1.231 177.705 176.519 -0.074 0.000 1.292 14 W CA -0.626 56.628 57.345 -0.151 0.000 1.263 14 W CB -0.407 28.957 29.460 -0.160 0.000 1.165 14 W HN 0.236 nan 8.180 nan 0.000 0.590 15 G N 2.707 111.581 108.800 0.122 0.000 2.572 15 G HA2 0.508 4.481 3.960 0.022 0.000 0.261 15 G HA3 0.508 4.481 3.960 0.022 0.000 0.261 15 G C -2.254 172.701 174.900 0.092 0.000 1.197 15 G CA -1.030 44.114 45.100 0.073 0.000 0.870 15 G HN 0.230 nan 8.290 nan 0.000 0.548 16 P HA 0.504 nan 4.420 nan 0.000 0.297 16 P C -0.361 176.966 177.300 0.044 0.000 1.307 16 P CA -0.463 62.674 63.100 0.062 0.000 0.773 16 P CB 1.393 33.123 31.700 0.050 0.000 1.265 17 I N -3.631 116.966 120.570 0.045 0.000 2.865 17 I HA 0.637 4.820 4.170 0.022 0.000 0.302 17 I C -1.027 175.102 176.117 0.020 0.000 1.140 17 I CA -0.873 60.440 61.300 0.020 0.000 1.021 17 I CB 2.512 40.519 38.000 0.012 0.000 1.233 17 I HN 0.240 nan 8.210 nan 0.000 0.427 18 T N 1.937 116.486 114.554 -0.007 0.000 2.815 18 T HA 0.660 5.023 4.350 0.022 0.000 0.289 18 T C -0.458 174.205 174.700 -0.061 0.000 1.000 18 T CA -0.671 61.425 62.100 -0.008 0.000 0.958 18 T CB 1.315 70.181 68.868 -0.002 0.000 0.944 18 T HN 0.455 nan 8.240 nan 0.000 0.442 19 V N 3.265 123.119 119.914 -0.100 0.000 2.439 19 V HA 0.646 4.779 4.120 0.022 0.000 0.282 19 V C 0.579 176.596 176.094 -0.130 0.000 1.039 19 V CA -0.506 61.653 62.300 -0.236 0.000 0.913 19 V CB 1.554 32.962 31.823 -0.692 0.000 0.983 19 V HN 1.079 nan 8.190 nan 0.000 0.460 20 T N 6.672 121.156 114.554 -0.116 0.000 2.815 20 T HA 0.538 4.901 4.350 0.022 0.000 0.289 20 T C -2.603 172.061 174.700 -0.061 0.000 1.000 20 T CA -1.623 60.443 62.100 -0.057 0.000 0.958 20 T CB 1.420 70.262 68.868 -0.043 0.000 0.944 20 T HN 0.470 nan 8.240 nan 0.000 0.442 21 P HA 0.262 nan 4.420 nan 0.000 0.269 21 P C -0.235 177.049 177.300 -0.027 0.000 1.215 21 P CA -0.201 62.891 63.100 -0.014 0.000 0.780 21 P CB 0.544 32.261 31.700 0.029 0.000 0.898 22 T N -3.122 111.408 114.554 -0.040 0.000 2.938 22 T HA 0.524 4.887 4.350 0.022 0.000 0.285 22 T C 0.823 175.503 174.700 -0.032 0.000 1.028 22 T CA -0.105 61.969 62.100 -0.044 0.000 1.005 22 T CB 1.163 69.991 68.868 -0.066 0.000 1.157 22 T HN 0.431 nan 8.240 nan 0.000 0.550 23 T N -3.044 111.494 114.554 -0.027 0.000 3.010 23 T HA 0.185 4.548 4.350 0.022 0.000 0.257 23 T C 0.543 175.233 174.700 -0.016 0.000 1.020 23 T CA 0.425 62.517 62.100 -0.014 0.000 0.938 23 T CB -0.329 68.536 68.868 -0.006 0.000 1.049 23 T HN 0.730 nan 8.240 nan 0.000 0.522 24 D N 0.565 120.948 120.400 -0.029 0.000 2.402 24 D HA 0.290 4.943 4.640 0.022 0.000 0.216 24 D C 1.894 178.169 176.300 -0.042 0.000 1.128 24 D CA -0.110 53.876 54.000 -0.024 0.000 0.833 24 D CB -0.406 40.383 40.800 -0.019 0.000 0.971 24 D HN 0.327 nan 8.370 nan 0.000 0.503 25 G N 0.461 109.212 108.800 -0.082 0.000 2.475 25 G HA2 0.128 4.102 3.960 0.022 0.000 0.220 25 G HA3 0.128 4.102 3.960 0.022 0.000 0.220 25 G C 1.189 176.072 174.900 -0.029 0.000 1.125 25 G CA 0.487 45.486 45.100 -0.169 0.000 0.755 25 G HN 0.756 nan 8.290 nan 0.000 0.565 26 G N -0.340 108.478 108.800 0.029 0.000 2.601 26 G HA2 -0.224 3.749 3.960 0.022 0.000 0.261 26 G HA3 -0.224 3.749 3.960 0.022 0.000 0.261 26 G C -0.122 174.872 174.900 0.156 0.000 1.289 26 G CA 0.165 45.311 45.100 0.077 0.000 0.920 26 G HN 0.460 nan 8.290 nan 0.000 0.571 27 E N -0.271 120.008 120.200 0.132 0.000 2.322 27 E HA 0.674 5.037 4.350 0.022 0.000 0.257 27 E C 0.269 176.951 176.600 0.137 0.000 1.155 27 E CA 0.291 56.761 56.400 0.117 0.000 0.936 27 E CB 1.444 31.176 29.700 0.052 0.000 1.130 27 E HN 0.809 nan 8.360 nan 0.000 0.465 28 T N -0.720 113.850 114.554 0.027 0.000 3.097 28 T HA 0.258 4.621 4.350 0.022 0.000 0.332 28 T C 0.068 174.715 174.700 -0.088 0.000 1.269 28 T CA -0.732 61.344 62.100 -0.040 0.000 1.076 28 T CB 0.623 69.303 68.868 -0.312 0.000 1.209 28 T HN 0.565 nan 8.240 nan 0.000 0.474 29 R N 2.573 122.966 120.500 -0.178 0.000 2.346 29 R HA 0.256 4.609 4.340 0.022 0.000 0.199 29 R C -0.739 175.202 176.300 -0.598 0.000 1.015 29 R CA 0.523 56.382 56.100 -0.402 0.000 1.058 29 R CB -0.421 29.556 30.300 -0.537 0.000 0.921 29 R HN 0.300 nan 8.270 nan 0.000 0.475 30 F N 0.726 120.635 119.950 -0.069 0.000 2.467 30 F HA 0.301 4.841 4.527 0.023 0.000 0.336 30 F C 0.427 176.201 175.800 -0.043 0.000 1.123 30 F CA -1.358 56.617 58.000 -0.042 0.000 0.964 30 F CB 1.839 40.824 39.000 -0.026 0.000 1.136 30 F HN -0.102 nan 8.300 nan 0.000 0.447 31 D N 2.102 122.586 120.400 0.141 0.000 2.378 31 D HA 0.136 4.789 4.640 0.022 0.000 0.222 31 D C 0.855 177.223 176.300 0.114 0.000 0.980 31 D CA 0.725 54.781 54.000 0.092 0.000 0.907 31 D CB 0.365 41.208 40.800 0.070 0.000 0.899 31 D HN 0.683 nan 8.370 nan 0.000 0.527 32 G N 0.347 109.244 108.800 0.161 0.000 2.442 32 G HA2 0.420 4.393 3.960 0.022 0.000 0.296 32 G HA3 0.420 4.393 3.960 0.022 0.000 0.296 32 G C -1.838 173.152 174.900 0.151 0.000 1.564 32 G CA -0.856 44.331 45.100 0.146 0.000 0.828 32 G HN 0.082 nan 8.290 nan 0.000 0.571 33 Q N -0.308 119.568 119.800 0.127 0.000 2.418 33 Q HA 0.744 5.098 4.340 0.022 0.000 0.282 33 Q C -1.547 174.525 176.000 0.120 0.000 1.044 33 Q CA -1.137 54.727 55.803 0.102 0.000 0.813 33 Q CB 2.358 31.102 28.738 0.010 0.000 1.428 33 Q HN 0.550 nan 8.270 nan 0.000 0.402 34 I N 2.344 122.983 120.570 0.115 0.000 2.362 34 I HA 0.364 4.547 4.170 0.022 0.000 0.289 34 I C -0.488 175.560 176.117 -0.115 0.000 0.994 34 I CA -1.198 60.080 61.300 -0.038 0.000 1.158 34 I CB 1.375 39.242 38.000 -0.223 0.000 1.315 34 I HN 0.564 nan 8.210 nan 0.000 0.451 35 I N 7.219 127.738 120.570 -0.085 0.000 2.301 35 I HA 0.186 4.369 4.170 0.022 0.000 0.292 35 I C 0.132 176.140 176.117 -0.182 0.000 1.046 35 I CA -0.480 60.761 61.300 -0.098 0.000 1.282 35 I CB 1.097 39.072 38.000 -0.043 0.000 1.409 35 I HN 0.203 nan 8.210 nan 0.000 0.484 36 V N 6.980 126.741 119.914 -0.255 0.000 2.318 36 V HA 0.210 4.344 4.120 0.022 0.000 0.271 36 V C 0.524 176.504 176.094 -0.189 0.000 1.030 36 V CA -0.711 61.385 62.300 -0.340 0.000 0.844 36 V CB 0.966 32.459 31.823 -0.550 0.000 1.015 36 V HN 0.711 nan 8.190 nan 0.000 0.460 37 Q N 4.590 124.332 119.800 -0.097 0.000 2.307 37 Q HA 0.193 4.546 4.340 0.022 0.000 0.261 37 Q C 0.678 176.763 176.000 0.142 0.000 1.051 37 Q CA -0.417 55.398 55.803 0.020 0.000 0.911 37 Q CB 0.832 29.637 28.738 0.111 0.000 1.227 37 Q HN 0.664 nan 8.270 nan 0.000 0.418 38 M N 2.264 121.908 119.600 0.073 0.000 2.558 38 M HA 0.065 4.558 4.480 0.022 0.000 0.255 38 M C -0.024 176.413 176.300 0.228 0.000 1.113 38 M CA 0.937 56.343 55.300 0.177 0.000 1.097 38 M CB -0.651 32.008 32.600 0.098 0.000 1.426 38 M HN 0.622 nan 8.290 nan 0.000 0.488 39 E N -0.911 119.227 120.200 -0.104 0.000 2.407 39 E HA 0.240 4.604 4.350 0.022 0.000 0.279 39 E C -0.987 174.937 176.600 -1.127 0.000 1.012 39 E CA -0.683 55.346 56.400 -0.618 0.000 0.800 39 E CB 0.762 30.273 29.700 -0.314 0.000 1.276 39 E HN -0.092 nan 8.360 nan 0.000 0.452 40 N N 1.825 119.552 118.700 -1.623 0.000 3.303 40 N HA 0.074 4.827 4.740 0.022 0.000 0.304 40 N C -1.456 173.705 175.510 -0.582 0.000 1.302 40 N CA -0.049 52.206 53.050 -1.325 0.000 1.213 40 N CB 0.244 37.568 38.487 -1.939 0.000 1.481 40 N HN 0.537 nan 8.380 nan 0.000 0.546 41 D N 0.741 120.919 120.400 -0.370 0.000 2.362 41 D HA 0.274 4.927 4.640 0.022 0.000 0.247 41 D C -1.923 174.303 176.300 -0.123 0.000 1.050 41 D CA -2.105 51.796 54.000 -0.166 0.000 0.839 41 D CB 2.414 43.198 40.800 -0.027 0.000 1.283 41 D HN 0.078 nan 8.370 nan 0.000 0.477 42 P HA -0.157 nan 4.420 nan 0.000 0.215 42 P C 1.586 178.852 177.300 -0.057 0.000 1.157 42 P CA 0.756 63.820 63.100 -0.059 0.000 0.874 42 P CB 0.381 32.058 31.700 -0.039 0.000 0.790 43 V N -0.761 119.136 119.914 -0.028 0.000 2.379 43 V HA -0.163 3.970 4.120 0.022 0.000 0.245 43 V C 2.483 178.506 176.094 -0.119 0.000 1.044 43 V CA 1.522 63.797 62.300 -0.041 0.000 1.036 43 V CB -1.140 30.711 31.823 0.046 0.000 0.664 43 V HN -0.048 nan 8.190 nan 0.000 0.453 44 V N 0.462 120.264 119.914 -0.187 0.000 2.343 44 V HA -0.268 3.865 4.120 0.022 0.000 0.247 44 V C 2.707 178.704 176.094 -0.162 0.000 1.051 44 V CA 2.068 64.211 62.300 -0.261 0.000 1.036 44 V CB -1.102 30.521 31.823 -0.332 0.000 0.654 44 V HN 0.556 nan 8.190 nan 0.000 0.451 45 A N -0.258 122.485 122.820 -0.128 0.000 1.877 45 A HA -0.227 4.106 4.320 0.022 0.000 0.216 45 A C 2.296 179.835 177.584 -0.076 0.000 1.186 45 A CA 1.919 53.907 52.037 -0.082 0.000 0.620 45 A CB -0.435 18.525 19.000 -0.065 0.000 0.822 45 A HN 0.525 nan 8.150 nan 0.000 0.443 46 K N -0.359 119.993 120.400 -0.080 0.000 2.148 46 K HA -0.008 4.325 4.320 0.022 0.000 0.204 46 K C 2.216 178.762 176.600 -0.090 0.000 1.050 46 K CA 0.932 57.172 56.287 -0.079 0.000 0.942 46 K CB -0.262 32.194 32.500 -0.074 0.000 0.724 46 K HN 0.453 nan 8.250 nan 0.000 0.446 47 A N 1.549 124.308 122.820 -0.100 0.000 1.930 47 A HA -0.059 4.274 4.320 0.022 0.000 0.217 47 A C 2.364 179.894 177.584 -0.091 0.000 1.175 47 A CA 1.619 53.596 52.037 -0.101 0.000 0.627 47 A CB -0.511 18.418 19.000 -0.118 0.000 0.815 47 A HN 0.304 nan 8.150 nan 0.000 0.443 48 A N 0.055 122.820 122.820 -0.092 0.000 1.877 48 A HA 0.148 4.481 4.320 0.022 0.000 0.216 48 A C 2.518 180.048 177.584 -0.089 0.000 1.186 48 A CA 2.124 54.114 52.037 -0.079 0.000 0.620 48 A CB -1.075 17.886 19.000 -0.065 0.000 0.822 48 A HN 1.049 nan 8.150 nan 0.000 0.443 49 A N 0.192 122.952 122.820 -0.101 0.000 1.902 49 A HA -0.209 4.124 4.320 0.022 0.000 0.217 49 A C 1.912 179.400 177.584 -0.159 0.000 1.181 49 A CA 1.949 53.897 52.037 -0.148 0.000 0.623 49 A CB -0.666 18.259 19.000 -0.126 0.000 0.818 49 A HN 0.545 nan 8.150 nan 0.000 0.443 50 N N 0.107 118.737 118.700 -0.116 0.000 2.120 50 N HA -0.085 4.668 4.740 0.022 0.000 0.188 50 N C 1.598 177.054 175.510 -0.090 0.000 1.024 50 N CA 1.292 54.281 53.050 -0.102 0.000 0.852 50 N CB -0.542 37.893 38.487 -0.086 0.000 1.003 50 N HN 0.496 nan 8.380 nan 0.000 0.424 51 L N 0.493 121.674 121.223 -0.071 0.000 2.042 51 L HA -0.139 4.214 4.340 0.022 0.000 0.210 51 L C 2.292 179.149 176.870 -0.022 0.000 1.076 51 L CA 1.331 56.150 54.840 -0.034 0.000 0.749 51 L CB -0.453 41.594 42.059 -0.019 0.000 0.893 51 L HN 0.136 nan 8.230 nan 0.000 0.432 52 A N -0.047 122.734 122.820 -0.064 0.000 1.969 52 A HA -0.100 4.233 4.320 0.022 0.000 0.218 52 A C 2.350 179.881 177.584 -0.089 0.000 1.169 52 A CA 1.502 53.503 52.037 -0.060 0.000 0.635 52 A CB -1.150 17.746 19.000 -0.174 0.000 0.810 52 A HN 0.453 nan 8.150 nan 0.000 0.445 53 G N -0.598 108.110 108.800 -0.154 0.000 2.509 53 G HA2 -0.208 3.765 3.960 0.022 0.000 0.218 53 G HA3 -0.208 3.765 3.960 0.022 0.000 0.218 53 G C 1.530 176.364 174.900 -0.110 0.000 1.124 53 G CA 1.019 46.041 45.100 -0.129 0.000 0.776 53 G HN 0.560 nan 8.290 nan 0.000 0.547 54 K N -0.169 120.143 120.400 -0.147 0.000 2.148 54 K HA -0.067 4.266 4.320 0.022 0.000 0.204 54 K C 0.070 176.331 176.600 -0.565 0.000 1.050 54 K CA 0.735 56.828 56.287 -0.324 0.000 0.942 54 K CB 0.009 32.312 32.500 -0.328 0.000 0.724 54 K HN 0.371 nan 8.250 nan 0.000 0.446 55 H N -1.231 117.866 119.070 0.045 0.000 2.429 55 H HA 0.216 4.785 4.556 0.022 0.000 0.231 55 H C -0.113 175.278 175.328 0.104 0.000 1.416 55 H CA -0.082 56.010 56.048 0.074 0.000 1.443 55 H CB 1.294 31.109 29.762 0.089 0.000 1.591 55 H HN 0.125 nan 8.280 nan 0.000 0.507 56 A N 0.696 123.614 122.820 0.162 0.000 2.172 56 A HA -0.082 4.251 4.320 0.022 0.000 0.216 56 A C 1.693 179.456 177.584 0.298 0.000 1.154 56 A CA 1.011 53.186 52.037 0.229 0.000 0.701 56 A CB 0.172 19.272 19.000 0.166 0.000 0.789 56 A HN 0.305 nan 8.150 nan 0.000 0.465 57 E N -0.474 119.851 120.200 0.209 0.000 2.389 57 E HA 0.007 4.370 4.350 0.022 0.000 0.199 57 E C 1.166 177.848 176.600 0.136 0.000 0.978 57 E CA 1.022 57.511 56.400 0.149 0.000 0.912 57 E CB 0.101 29.870 29.700 0.114 0.000 0.907 57 E HN 0.635 nan 8.360 nan 0.000 0.494 58 S N -0.562 115.239 115.700 0.169 0.000 2.741 58 S HA 0.355 4.838 4.470 0.022 0.000 0.247 58 S C 0.164 174.861 174.600 0.162 0.000 1.050 58 S CA -0.577 57.707 58.200 0.140 0.000 1.025 58 S CB 0.369 63.637 63.200 0.113 0.000 0.897 58 S HN -0.160 nan 8.310 nan 0.000 0.508 59 S N 1.004 116.831 115.700 0.212 0.000 2.521 59 S HA 0.708 5.191 4.470 0.022 0.000 0.295 59 S C -0.672 174.087 174.600 0.264 0.000 1.098 59 S CA -0.595 57.739 58.200 0.223 0.000 0.999 59 S CB 1.915 65.257 63.200 0.238 0.000 1.034 59 S HN 0.279 nan 8.310 nan 0.000 0.483 60 V N 2.913 122.947 119.914 0.200 0.000 2.513 60 V HA 0.537 4.670 4.120 0.022 0.000 0.299 60 V C -0.509 175.676 176.094 0.152 0.000 1.035 60 V CA -0.672 61.746 62.300 0.196 0.000 0.889 60 V CB 1.916 33.837 31.823 0.164 0.000 0.988 60 V HN 0.686 nan 8.190 nan 0.000 0.440 61 V N 5.274 125.304 119.914 0.193 0.000 2.384 61 V HA 0.499 4.632 4.120 0.022 0.000 0.287 61 V C -0.279 175.847 176.094 0.053 0.000 1.020 61 V CA -0.450 61.905 62.300 0.093 0.000 0.850 61 V CB 1.790 33.678 31.823 0.109 0.000 0.987 61 V HN 0.613 nan 8.190 nan 0.000 0.436 62 V N 5.152 125.031 119.914 -0.058 0.000 2.495 62 V HA 0.419 4.552 4.120 0.022 0.000 0.298 62 V C -0.225 175.802 176.094 -0.111 0.000 1.031 62 V CA -0.730 61.520 62.300 -0.083 0.000 0.871 62 V CB 1.886 33.549 31.823 -0.267 0.000 0.988 62 V HN 0.877 nan 8.190 nan 0.000 0.432 63 Q N 3.636 123.402 119.800 -0.058 0.000 2.331 63 Q HA 0.536 4.889 4.340 0.022 0.000 0.257 63 Q C -1.050 174.752 176.000 -0.332 0.000 0.957 63 Q CA -0.538 55.181 55.803 -0.141 0.000 0.923 63 Q CB 1.944 30.596 28.738 -0.144 0.000 1.212 63 Q HN 0.557 nan 8.270 nan 0.000 0.443 64 L N 3.875 124.895 121.223 -0.338 0.000 2.325 64 L HA 0.365 4.718 4.340 0.022 0.000 0.281 64 L C -0.809 175.940 176.870 -0.202 0.000 1.004 64 L CA -0.444 54.219 54.840 -0.294 0.000 0.823 64 L CB 1.104 42.910 42.059 -0.421 0.000 1.236 64 L HN 0.538 nan 8.230 nan 0.000 0.415 65 D N 1.866 122.137 120.400 -0.215 0.000 2.506 65 D HA 0.282 4.935 4.640 0.022 0.000 0.272 65 D C 0.928 177.326 176.300 0.163 0.000 1.214 65 D CA 0.071 54.093 54.000 0.036 0.000 1.067 65 D CB 0.684 41.445 40.800 -0.065 0.000 1.117 65 D HN 0.469 nan 8.370 nan 0.000 0.578 66 S N -1.338 114.531 115.700 0.280 0.000 2.453 66 S HA -0.123 4.360 4.470 0.022 0.000 0.231 66 S C 0.879 175.562 174.600 0.137 0.000 1.005 66 S CA 0.479 58.847 58.200 0.281 0.000 0.949 66 S CB -0.336 63.088 63.200 0.373 0.000 0.774 66 S HN 0.459 nan 8.310 nan 0.000 0.510 67 D N 1.502 121.966 120.400 0.106 0.000 2.363 67 D HA 0.188 4.841 4.640 0.022 0.000 0.226 67 D C 1.529 177.863 176.300 0.058 0.000 1.020 67 D CA 0.885 54.927 54.000 0.071 0.000 0.892 67 D CB -0.113 40.719 40.800 0.055 0.000 0.900 67 D HN 0.630 nan 8.370 nan 0.000 0.531 68 G N 0.876 109.709 108.800 0.056 0.000 2.179 68 G HA2 -0.279 3.695 3.960 0.022 0.000 0.260 68 G HA3 -0.279 3.695 3.960 0.022 0.000 0.260 68 G C 0.445 175.425 174.900 0.132 0.000 0.977 68 G CA -0.179 44.971 45.100 0.083 0.000 0.641 68 G HN 0.219 nan 8.290 nan 0.000 0.533 69 N N 0.102 118.838 118.700 0.060 0.000 2.399 69 N HA 0.645 5.399 4.740 0.022 0.000 0.250 69 N C -0.028 175.513 175.510 0.051 0.000 1.272 69 N CA 0.776 53.837 53.050 0.018 0.000 0.928 69 N CB 0.533 38.976 38.487 -0.075 0.000 1.158 69 N HN 0.810 nan 8.380 nan 0.000 0.463 70 Y N -2.667 117.595 120.300 -0.064 0.000 2.750 70 Y HA 0.646 5.208 4.550 0.020 0.000 0.335 70 Y C -1.475 174.386 175.900 -0.066 0.000 1.252 70 Y CA -1.407 56.632 58.100 -0.102 0.000 1.064 70 Y CB 1.152 39.634 38.460 0.037 0.000 1.321 70 Y HN 0.605 nan 8.280 nan 0.000 0.451 71 R N 0.635 121.247 120.500 0.186 0.000 2.563 71 R HA 0.655 5.008 4.340 0.022 0.000 0.262 71 R C -2.331 174.108 176.300 0.231 0.000 1.128 71 R CA -1.027 55.138 56.100 0.109 0.000 0.969 71 R CB 1.443 31.709 30.300 -0.056 0.000 1.251 71 R HN 0.568 nan 8.270 nan 0.000 0.442 72 V N 3.325 123.405 119.914 0.276 0.000 2.572 72 V HA 0.067 4.200 4.120 0.022 0.000 0.291 72 V C 1.217 177.392 176.094 0.135 0.000 1.039 72 V CA 0.133 62.564 62.300 0.218 0.000 1.055 72 V CB 1.286 33.247 31.823 0.231 0.000 0.969 72 V HN 0.748 nan 8.190 nan 0.000 0.482 73 V N 1.935 121.930 119.914 0.134 0.000 3.477 73 V HA 0.483 4.616 4.120 0.022 0.000 0.297 73 V C -0.192 176.028 176.094 0.210 0.000 1.433 73 V CA -0.079 62.301 62.300 0.133 0.000 1.052 73 V CB -0.590 31.302 31.823 0.114 0.000 0.895 73 V HN 0.734 nan 8.190 nan 0.000 0.438 74 Y N -0.101 120.231 120.300 0.053 0.000 2.573 74 Y HA 0.596 5.158 4.550 0.021 0.000 0.328 74 Y C -0.004 175.933 175.900 0.061 0.000 1.170 74 Y CA 0.168 58.297 58.100 0.048 0.000 1.078 74 Y CB 1.120 39.602 38.460 0.036 0.000 1.341 74 Y HN 0.796 nan 8.280 nan 0.000 0.459 75 G N 3.547 111.855 108.800 -0.819 0.000 2.757 75 G HA2 0.049 4.022 3.960 0.022 0.000 0.638 75 G HA3 0.049 4.022 3.960 0.022 0.000 0.638 75 G C -1.712 173.093 174.900 -0.158 0.000 1.344 75 G CA -0.163 44.670 45.100 -0.445 0.000 0.855 75 G HN 0.990 nan 8.290 nan 0.000 0.537 76 D N 0.243 120.602 120.400 -0.068 0.000 2.505 76 D HA 0.596 5.249 4.640 0.022 0.000 0.250 76 D C -0.503 175.823 176.300 0.044 0.000 1.164 76 D CA -1.732 52.261 54.000 -0.012 0.000 0.870 76 D CB 1.776 42.559 40.800 -0.030 0.000 1.160 76 D HN 0.110 nan 8.370 nan 0.000 0.549 77 P HA -0.126 nan 4.420 nan 0.000 0.221 77 P C 1.161 178.479 177.300 0.030 0.000 1.145 77 P CA 0.565 63.733 63.100 0.113 0.000 0.795 77 P CB 0.365 32.111 31.700 0.077 0.000 0.775 78 S N 1.231 116.931 115.700 -0.000 0.000 2.368 78 S HA -0.188 4.295 4.470 0.022 0.000 0.226 78 S C 1.577 176.184 174.600 0.011 0.000 1.044 78 S CA 1.652 59.845 58.200 -0.011 0.000 1.062 78 S CB -0.786 62.407 63.200 -0.012 0.000 0.931 78 S HN 0.392 nan 8.310 nan 0.000 0.440 79 K N 0.955 121.372 120.400 0.027 0.000 2.569 79 K HA 0.169 4.502 4.320 0.022 0.000 0.193 79 K C -0.357 176.280 176.600 0.062 0.000 1.026 79 K CA 0.063 56.373 56.287 0.038 0.000 1.093 79 K CB -0.291 32.230 32.500 0.036 0.000 0.849 79 K HN 0.331 nan 8.250 nan 0.000 0.509 80 L N 3.552 124.822 121.223 0.078 0.000 2.407 80 L HA 0.071 4.424 4.340 0.022 0.000 0.282 80 L C -0.002 176.922 176.870 0.090 0.000 1.110 80 L CA 0.048 54.957 54.840 0.114 0.000 0.863 80 L CB -0.029 42.137 42.059 0.178 0.000 1.207 80 L HN 0.303 nan 8.230 nan 0.000 0.454 81 D N 2.474 122.926 120.400 0.087 0.000 2.653 81 D HA 0.528 5.181 4.640 0.022 0.000 0.258 81 D C -0.005 176.337 176.300 0.071 0.000 1.252 81 D CA 0.199 54.239 54.000 0.067 0.000 0.777 81 D CB 1.914 42.739 40.800 0.043 0.000 1.339 81 D HN 0.573 nan 8.370 nan 0.000 0.422 82 G N 1.044 109.877 108.800 0.056 0.000 2.542 82 G HA2 -0.204 3.769 3.960 0.022 0.000 0.235 82 G HA3 -0.204 3.769 3.960 0.022 0.000 0.235 82 G C -0.444 174.503 174.900 0.078 0.000 1.286 82 G CA 0.050 45.181 45.100 0.052 0.000 0.904 82 G HN 0.796 nan 8.290 nan 0.000 0.577 83 K N 0.019 120.467 120.400 0.080 0.000 2.395 83 K HA 0.443 4.776 4.320 0.022 0.000 0.283 83 K C -0.083 176.695 176.600 0.296 0.000 1.068 83 K CA 0.052 56.420 56.287 0.135 0.000 1.039 83 K CB -0.129 32.384 32.500 0.022 0.000 0.924 83 K HN 0.481 nan 8.250 nan 0.000 0.468 84 L N 3.979 125.369 121.223 0.279 0.000 2.334 84 L HA 0.548 4.901 4.340 0.022 0.000 0.275 84 L C 0.035 176.985 176.870 0.134 0.000 1.036 84 L CA -0.185 54.794 54.840 0.233 0.000 0.807 84 L CB 1.544 43.687 42.059 0.139 0.000 1.231 84 L HN 0.584 nan 8.230 nan 0.000 0.438 85 R N 1.393 121.810 120.500 -0.138 0.000 2.686 85 R HA 0.361 4.714 4.340 0.022 0.000 0.283 85 R C -2.020 174.315 176.300 0.058 0.000 0.978 85 R CA -0.560 55.248 56.100 -0.487 0.000 0.897 85 R CB 1.608 30.949 30.300 -1.598 0.000 1.192 85 R HN 0.464 nan 8.270 nan 0.000 0.457 86 W N 3.413 124.612 121.300 -0.168 0.000 2.411 86 W HA 0.388 5.060 4.660 0.021 0.000 0.317 86 W C -0.253 176.214 176.519 -0.087 0.000 1.030 86 W CA -0.648 56.644 57.345 -0.089 0.000 1.239 86 W CB 1.577 31.022 29.460 -0.025 0.000 1.304 86 W HN 0.307 nan 8.180 nan 0.000 0.437 87 Q N 4.546 124.393 119.800 0.077 0.000 2.368 87 Q HA 0.396 4.749 4.340 0.022 0.000 0.256 87 Q C -0.373 175.603 176.000 -0.040 0.000 0.980 87 Q CA -0.682 55.133 55.803 0.020 0.000 0.887 87 Q CB 1.676 30.416 28.738 0.004 0.000 1.221 87 Q HN 0.371 nan 8.270 nan 0.000 0.458 88 L N 2.949 124.151 121.223 -0.034 0.000 2.281 88 L HA 0.409 4.762 4.340 0.022 0.000 0.285 88 L C -0.277 176.535 176.870 -0.097 0.000 1.074 88 L CA -0.764 54.024 54.840 -0.087 0.000 0.817 88 L CB 0.876 42.886 42.059 -0.081 0.000 1.168 88 L HN 0.237 nan 8.230 nan 0.000 0.434 89 V N 2.628 122.474 119.914 -0.113 0.000 2.409 89 V HA 0.902 5.035 4.120 0.022 0.000 0.291 89 V C 0.393 176.393 176.094 -0.156 0.000 1.020 89 V CA -0.349 61.873 62.300 -0.129 0.000 0.848 89 V CB 1.253 33.003 31.823 -0.121 0.000 0.990 89 V HN 0.963 nan 8.190 nan 0.000 0.430 90 G N 2.506 111.185 108.800 -0.203 0.000 2.506 90 G HA2 0.441 4.414 3.960 0.022 0.000 0.292 90 G HA3 0.441 4.414 3.960 0.022 0.000 0.292 90 G C -1.650 173.079 174.900 -0.285 0.000 1.425 90 G CA -0.784 44.173 45.100 -0.238 0.000 0.788 90 G HN 0.542 nan 8.290 nan 0.000 0.490 91 H N -0.199 118.789 119.070 -0.135 0.000 2.646 91 H HA 0.447 5.016 4.556 0.021 0.000 0.325 91 H C 0.925 176.161 175.328 -0.154 0.000 1.075 91 H CA 0.579 56.552 56.048 -0.125 0.000 1.421 91 H CB 1.375 31.069 29.762 -0.114 0.000 1.461 91 H HN 0.690 nan 8.280 nan 0.000 0.525 92 G N 3.628 112.416 108.800 -0.021 0.000 2.364 92 G HA2 0.359 4.332 3.960 0.022 0.000 0.267 92 G HA3 0.359 4.332 3.960 0.022 0.000 0.267 92 G C 0.090 174.958 174.900 -0.054 0.000 1.233 92 G CA -0.466 44.571 45.100 -0.104 0.000 0.885 92 G HN 0.534 nan 8.290 nan 0.000 0.490 93 R N 1.376 121.834 120.500 -0.070 0.000 2.888 93 R HA 0.452 4.805 4.340 0.022 0.000 0.264 93 R C -1.174 175.127 176.300 0.002 0.000 1.045 93 R CA -1.001 55.078 56.100 -0.035 0.000 0.962 93 R CB 1.758 32.030 30.300 -0.046 0.000 1.210 93 R HN 0.481 nan 8.270 nan 0.000 0.479 94 D N 1.509 121.925 120.400 0.026 0.000 3.515 94 D HA -0.151 4.502 4.640 0.022 0.000 0.247 94 D C -0.713 175.652 176.300 0.109 0.000 1.084 94 D CA 0.771 54.805 54.000 0.057 0.000 1.030 94 D CB -1.030 39.797 40.800 0.044 0.000 0.946 94 D HN 0.497 nan 8.370 nan 0.000 0.420 95 H N 0.655 119.725 119.070 0.001 0.000 2.836 95 H HA 0.495 5.064 4.556 0.021 0.000 0.368 95 H C 0.664 176.002 175.328 0.018 0.000 1.164 95 H CA 0.949 57.001 56.048 0.007 0.000 1.425 95 H CB 0.678 30.439 29.762 -0.002 0.000 1.414 95 H HN 0.410 nan 8.280 nan 0.000 0.614 96 S N 1.199 116.650 115.700 -0.415 0.000 2.703 96 S HA 0.142 4.625 4.470 0.022 0.000 0.273 96 S C 0.925 175.278 174.600 -0.412 0.000 1.178 96 S CA -0.244 57.765 58.200 -0.317 0.000 0.838 96 S CB 0.493 63.637 63.200 -0.093 0.000 1.178 96 S HN 0.791 nan 8.310 nan 0.000 0.494 97 E N 0.384 120.462 120.200 -0.204 0.000 2.153 97 E HA -0.122 4.241 4.350 0.022 0.000 0.194 97 E C 0.990 177.547 176.600 -0.072 0.000 0.988 97 E CA 1.715 58.035 56.400 -0.134 0.000 0.811 97 E CB -0.703 28.956 29.700 -0.069 0.000 0.746 97 E HN 0.750 nan 8.360 nan 0.000 0.466 98 T N -0.899 113.632 114.554 -0.038 0.000 3.260 98 T HA 0.223 4.586 4.350 0.022 0.000 0.254 98 T C -0.078 174.668 174.700 0.077 0.000 0.951 98 T CA -0.549 61.570 62.100 0.031 0.000 0.918 98 T CB -0.375 68.524 68.868 0.052 0.000 1.098 98 T HN 0.126 nan 8.240 nan 0.000 0.563 99 N N 1.536 120.285 118.700 0.080 0.000 5.925 99 N HA -0.187 4.566 4.740 0.022 0.000 0.361 99 N C -0.591 175.044 175.510 0.208 0.000 0.922 99 N CA 0.579 53.772 53.050 0.238 0.000 1.177 99 N CB -0.936 37.665 38.487 0.190 0.000 0.806 99 N HN 0.486 nan 8.380 nan 0.000 0.456 100 N N 0.778 119.597 118.700 0.199 0.000 2.292 100 N HA -0.043 4.710 4.740 0.022 0.000 0.242 100 N C 1.238 176.821 175.510 0.121 0.000 1.243 100 N CA 1.314 54.433 53.050 0.115 0.000 0.851 100 N CB 0.102 38.597 38.487 0.014 0.000 1.093 100 N HN 0.703 nan 8.380 nan 0.000 0.450 101 T N -1.334 113.294 114.554 0.122 0.000 3.040 101 T HA 0.285 4.648 4.350 0.022 0.000 0.266 101 T C 0.433 175.312 174.700 0.299 0.000 1.005 101 T CA -0.176 62.065 62.100 0.234 0.000 0.906 101 T CB 0.590 69.555 68.868 0.162 0.000 1.082 101 T HN 0.393 nan 8.240 nan 0.000 0.531 102 R N 0.739 121.272 120.500 0.055 0.000 2.584 102 R HA 0.485 4.838 4.340 0.022 0.000 0.276 102 R C -1.942 174.188 176.300 -0.282 0.000 1.046 102 R CA -0.861 55.240 56.100 0.002 0.000 0.906 102 R CB 2.159 32.486 30.300 0.045 0.000 1.215 102 R HN 0.146 nan 8.270 nan 0.000 0.449 103 L N 2.745 123.757 121.223 -0.351 0.000 2.294 103 L HA 0.265 4.618 4.340 0.022 0.000 0.283 103 L C -0.339 176.440 176.870 -0.153 0.000 1.015 103 L CA 0.376 55.001 54.840 -0.357 0.000 0.831 103 L CB 1.329 43.061 42.059 -0.546 0.000 1.217 103 L HN 0.845 nan 8.230 nan 0.000 0.420 104 S N 3.832 119.427 115.700 -0.175 0.000 3.581 104 S HA -0.196 4.287 4.470 0.022 0.000 0.354 104 S C 1.192 175.508 174.600 -0.473 0.000 1.059 104 S CA 1.191 59.253 58.200 -0.231 0.000 1.060 104 S CB -1.515 61.592 63.200 -0.156 0.000 0.908 104 S HN 1.535 nan 8.310 nan 0.000 0.475 105 G N -1.494 107.112 108.800 -0.324 0.000 2.176 105 G HA2 -0.325 3.648 3.960 0.022 0.000 0.253 105 G HA3 -0.325 3.648 3.960 0.022 0.000 0.253 105 G C -0.222 174.526 174.900 -0.253 0.000 0.979 105 G CA 0.375 45.287 45.100 -0.313 0.000 0.641 105 G HN 0.704 nan 8.290 nan 0.000 0.530 106 Y N 1.764 122.124 120.300 0.100 0.000 2.387 106 Y HA 0.648 5.208 4.550 0.016 0.000 0.330 106 Y C 1.002 177.078 175.900 0.294 0.000 1.133 106 Y CA -1.009 57.190 58.100 0.165 0.000 1.152 106 Y CB 1.474 40.035 38.460 0.169 0.000 1.215 106 Y HN 0.360 nan 8.280 nan 0.000 0.466 107 S N 0.553 116.508 115.700 0.425 0.000 2.617 107 S HA 0.460 4.943 4.470 0.022 0.000 0.269 107 S C 1.324 176.046 174.600 0.204 0.000 1.292 107 S CA -0.339 58.086 58.200 0.375 0.000 1.010 107 S CB 1.308 64.625 63.200 0.195 0.000 0.944 107 S HN 0.910 nan 8.310 nan 0.000 0.536 108 A N 0.733 123.328 122.820 -0.375 0.000 2.009 108 A HA -0.220 4.113 4.320 0.022 0.000 0.222 108 A C 1.760 179.272 177.584 -0.119 0.000 1.175 108 A CA 2.416 53.938 52.037 -0.860 0.000 0.651 108 A CB -1.324 17.206 19.000 -0.784 0.000 0.815 108 A HN 1.025 nan 8.150 nan 0.000 0.459 109 D N -1.122 119.268 120.400 -0.017 0.000 2.197 109 D HA -0.062 4.591 4.640 0.022 0.000 0.212 109 D C 1.839 178.189 176.300 0.085 0.000 0.963 109 D CA 1.170 55.194 54.000 0.040 0.000 0.864 109 D CB -0.175 40.646 40.800 0.034 0.000 1.009 109 D HN 0.571 nan 8.370 nan 0.000 0.479 110 E N -0.338 119.932 120.200 0.118 0.000 2.268 110 E HA -0.107 4.256 4.350 0.022 0.000 0.195 110 E C 1.779 178.416 176.600 0.062 0.000 0.995 110 E CA 0.209 56.673 56.400 0.107 0.000 0.836 110 E CB 0.068 29.876 29.700 0.181 0.000 0.763 110 E HN 0.277 nan 8.360 nan 0.000 0.491 111 L N 0.911 122.237 121.223 0.171 0.000 2.023 111 L HA -0.026 4.327 4.340 0.022 0.000 0.205 111 L C 2.234 179.267 176.870 0.272 0.000 1.073 111 L CA 1.906 56.868 54.840 0.204 0.000 0.745 111 L CB -0.761 41.515 42.059 0.361 0.000 0.900 111 L HN 0.036 nan 8.230 nan 0.000 0.435 112 A N -1.136 121.891 122.820 0.344 0.000 1.902 112 A HA -0.162 4.171 4.320 0.022 0.000 0.217 112 A C 2.301 179.955 177.584 0.115 0.000 1.181 112 A CA 2.028 54.186 52.037 0.201 0.000 0.623 112 A CB -1.163 17.829 19.000 -0.013 0.000 0.818 112 A HN 0.298 nan 8.150 nan 0.000 0.443 113 V N -0.001 119.960 119.914 0.079 0.000 2.255 113 V HA -0.305 3.828 4.120 0.022 0.000 0.247 113 V C 2.576 178.706 176.094 0.059 0.000 1.051 113 V CA 2.556 64.888 62.300 0.054 0.000 1.018 113 V CB -0.583 31.263 31.823 0.039 0.000 0.641 113 V HN 0.637 nan 8.190 nan 0.000 0.445 114 K N -0.697 119.718 120.400 0.026 0.000 2.097 114 K HA -0.101 4.232 4.320 0.022 0.000 0.205 114 K C 2.114 178.761 176.600 0.079 0.000 1.050 114 K CA 1.263 57.545 56.287 -0.008 0.000 0.938 114 K CB -0.140 32.248 32.500 -0.188 0.000 0.718 114 K HN 0.364 nan 8.250 nan 0.000 0.442 115 L N 0.060 121.366 121.223 0.138 0.000 2.027 115 L HA -0.148 4.205 4.340 0.022 0.000 0.206 115 L C 2.556 179.644 176.870 0.363 0.000 1.074 115 L CA 1.193 56.197 54.840 0.274 0.000 0.745 115 L CB -0.623 41.677 42.059 0.400 0.000 0.898 115 L HN 0.244 nan 8.230 nan 0.000 0.433 116 A N 0.185 123.154 122.820 0.248 0.000 1.948 116 A HA -0.262 4.071 4.320 0.022 0.000 0.220 116 A C 2.275 179.958 177.584 0.165 0.000 1.177 116 A CA 1.935 54.081 52.037 0.181 0.000 0.636 116 A CB -0.422 18.634 19.000 0.093 0.000 0.815 116 A HN 0.355 nan 8.150 nan 0.000 0.449 117 K N -2.006 118.487 120.400 0.154 0.000 2.288 117 K HA -0.003 4.330 4.320 0.022 0.000 0.201 117 K C 1.625 178.337 176.600 0.186 0.000 1.048 117 K CA 1.036 57.405 56.287 0.136 0.000 0.956 117 K CB -0.188 32.377 32.500 0.107 0.000 0.746 117 K HN 0.575 nan 8.250 nan 0.000 0.461 118 F N 2.285 122.280 119.950 0.074 0.000 2.128 118 F HA -0.169 4.371 4.527 0.021 0.000 0.295 118 F C 2.480 178.354 175.800 0.122 0.000 1.100 118 F CA 1.389 59.412 58.000 0.038 0.000 1.260 118 F CB -0.360 38.573 39.000 -0.112 0.000 1.009 118 F HN -0.085 nan 8.300 nan 0.000 0.476 119 Q N 0.399 120.278 119.800 0.132 0.000 2.173 119 Q HA -0.263 4.090 4.340 0.022 0.000 0.208 119 Q C 2.145 178.164 176.000 0.033 0.000 0.989 119 Q CA 2.112 58.007 55.803 0.152 0.000 0.872 119 Q CB -0.579 28.334 28.738 0.291 0.000 0.909 119 Q HN 0.453 nan 8.270 nan 0.000 0.420 120 Q N -0.741 119.081 119.800 0.037 0.000 2.061 120 Q HA 0.001 4.354 4.340 0.022 0.000 0.195 120 Q C 2.203 178.209 176.000 0.011 0.000 0.967 120 Q CA 1.511 57.328 55.803 0.025 0.000 0.829 120 Q CB -0.536 28.225 28.738 0.039 0.000 0.900 120 Q HN 0.448 nan 8.270 nan 0.000 0.450 121 S N -0.067 115.651 115.700 0.030 0.000 2.383 121 S HA -0.138 4.345 4.470 0.022 0.000 0.229 121 S C 1.732 176.381 174.600 0.082 0.000 1.030 121 S CA 1.070 59.324 58.200 0.090 0.000 1.002 121 S CB -0.272 63.053 63.200 0.207 0.000 0.829 121 S HN 0.367 nan 8.310 nan 0.000 0.467 122 F N 2.700 122.452 119.950 -0.329 0.000 2.094 122 F HA 0.132 4.672 4.527 0.022 0.000 0.291 122 F C 1.746 177.430 175.800 -0.192 0.000 1.109 122 F CA 1.303 59.044 58.000 -0.431 0.000 1.221 122 F CB -0.721 37.670 39.000 -1.015 0.000 1.014 122 F HN 0.169 nan 8.300 nan 0.000 0.473 123 N N 0.368 119.010 118.700 -0.097 0.000 2.696 123 N HA -0.137 4.616 4.740 0.022 0.000 0.196 123 N C 1.521 176.971 175.510 -0.099 0.000 1.220 123 N CA 0.457 53.446 53.050 -0.102 0.000 0.940 123 N CB -0.257 38.223 38.487 -0.012 0.000 0.999 123 N HN 0.478 nan 8.380 nan 0.000 0.447 124 Q N -0.539 119.204 119.800 -0.095 0.000 2.548 124 Q HA 0.264 4.617 4.340 0.022 0.000 0.230 124 Q C 1.414 177.370 176.000 -0.074 0.000 0.899 124 Q CA 0.499 56.267 55.803 -0.059 0.000 0.936 124 Q CB 0.139 28.866 28.738 -0.019 0.000 1.114 124 Q HN 0.227 nan 8.270 nan 0.000 0.606 125 A N 0.887 123.663 122.820 -0.073 0.000 2.067 125 A HA -0.022 4.311 4.320 0.022 0.000 0.217 125 A C 1.391 178.892 177.584 -0.138 0.000 1.156 125 A CA 0.905 52.907 52.037 -0.058 0.000 0.683 125 A CB 0.034 19.058 19.000 0.041 0.000 0.808 125 A HN 0.246 nan 8.150 nan 0.000 0.455 126 E N 0.379 120.404 120.200 -0.292 0.000 2.481 126 E HA 0.041 4.404 4.350 0.022 0.000 0.198 126 E C -0.532 175.927 176.600 -0.234 0.000 1.027 126 E CA -0.266 55.918 56.400 -0.360 0.000 0.900 126 E CB -0.229 28.988 29.700 -0.806 0.000 0.993 126 E HN 0.519 nan 8.360 nan 0.000 0.482 127 N N 1.358 119.956 118.700 -0.171 0.000 2.650 127 N HA -0.192 4.561 4.740 0.022 0.000 0.272 127 N C -0.423 175.027 175.510 -0.101 0.000 1.058 127 N CA 0.951 53.936 53.050 -0.109 0.000 0.765 127 N CB -1.387 37.054 38.487 -0.077 0.000 0.902 127 N HN 0.353 nan 8.380 nan 0.000 0.551 128 I N -2.368 118.139 120.570 -0.105 0.000 2.722 128 I HA 0.356 4.539 4.170 0.022 0.000 0.295 128 I C -0.140 175.959 176.117 -0.031 0.000 1.161 128 I CA -1.070 60.193 61.300 -0.061 0.000 1.032 128 I CB 2.106 40.070 38.000 -0.060 0.000 1.244 128 I HN -0.168 nan 8.210 nan 0.000 0.421 129 N N 4.160 122.853 118.700 -0.011 0.000 2.955 129 N HA 0.358 5.111 4.740 0.022 0.000 0.242 129 N C -1.335 174.181 175.510 0.011 0.000 1.123 129 N CA -0.019 53.028 53.050 -0.004 0.000 0.949 129 N CB 0.252 38.733 38.487 -0.009 0.000 1.214 129 N HN 0.653 nan 8.380 nan 0.000 0.504 130 N N 1.471 120.187 118.700 0.027 0.000 2.431 130 N HA 0.228 4.981 4.740 0.022 0.000 0.275 130 N C -1.725 173.802 175.510 0.029 0.000 1.091 130 N CA -0.409 52.663 53.050 0.036 0.000 0.922 130 N CB 1.513 40.042 38.487 0.069 0.000 1.666 130 N HN 0.489 nan 8.380 nan 0.000 0.484 131 K N 1.357 121.736 120.400 -0.035 0.000 2.267 131 K HA 0.695 5.028 4.320 0.022 0.000 0.246 131 K C -2.750 173.704 176.600 -0.244 0.000 0.954 131 K CA -1.709 54.490 56.287 -0.146 0.000 0.824 131 K CB 2.146 34.558 32.500 -0.146 0.000 1.167 131 K HN 0.182 nan 8.250 nan 0.000 0.431 132 P HA 0.058 nan 4.420 nan 0.000 0.271 132 P C -0.741 176.406 177.300 -0.254 0.000 1.216 132 P CA 0.029 62.776 63.100 -0.588 0.000 0.771 132 P CB 0.761 31.661 31.700 -1.332 0.000 0.864 133 D N -0.241 120.145 120.400 -0.023 0.000 2.333 133 D HA 0.013 4.666 4.640 0.022 0.000 0.208 133 D C 0.327 176.753 176.300 0.210 0.000 0.984 133 D CA 1.335 55.399 54.000 0.106 0.000 0.873 133 D CB -0.158 40.765 40.800 0.205 0.000 0.935 133 D HN 0.559 nan 8.370 nan 0.000 0.521 134 H N -0.967 118.140 119.070 0.062 0.000 3.029 134 H HA 0.453 5.023 4.556 0.023 0.000 0.358 134 H C -1.605 173.723 175.328 0.000 0.000 1.129 134 H CA -0.590 55.510 56.048 0.087 0.000 1.230 134 H CB 1.010 30.929 29.762 0.263 0.000 1.827 134 H HN -0.244 nan 8.280 nan 0.000 0.530 135 I N 3.627 123.936 120.570 -0.436 0.000 2.389 135 I HA 0.250 4.433 4.170 0.022 0.000 0.288 135 I C -0.264 175.703 176.117 -0.250 0.000 0.999 135 I CA -0.602 60.617 61.300 -0.134 0.000 1.129 135 I CB 1.806 39.895 38.000 0.148 0.000 1.288 135 I HN 0.445 nan 8.210 nan 0.000 0.444 136 S N 6.875 122.563 115.700 -0.021 0.000 2.457 136 S HA 0.524 5.007 4.470 0.022 0.000 0.289 136 S C -0.282 174.337 174.600 0.031 0.000 1.163 136 S CA -0.652 57.579 58.200 0.053 0.000 1.078 136 S CB 0.474 63.753 63.200 0.132 0.000 0.987 136 S HN 0.304 nan 8.310 nan 0.000 0.482 137 I N 5.942 126.523 120.570 0.018 0.000 2.297 137 I HA 0.241 4.425 4.170 0.022 0.000 0.291 137 I C -0.171 175.929 176.117 -0.029 0.000 1.033 137 I CA -0.392 60.890 61.300 -0.030 0.000 1.253 137 I CB 0.997 38.969 38.000 -0.046 0.000 1.396 137 I HN 0.308 nan 8.210 nan 0.000 0.476 138 V N 6.485 126.368 119.914 -0.052 0.000 2.180 138 V HA 0.615 4.748 4.120 0.022 0.000 0.265 138 V C 0.651 176.695 176.094 -0.085 0.000 1.214 138 V CA -0.313 61.958 62.300 -0.047 0.000 1.130 138 V CB 0.439 32.236 31.823 -0.043 0.000 1.266 138 V HN 0.903 nan 8.190 nan 0.000 0.473 139 G N 0.363 109.115 108.800 -0.081 0.000 2.696 139 G HA2 0.429 4.402 3.960 0.022 0.000 0.295 139 G HA3 0.429 4.402 3.960 0.022 0.000 0.295 139 G C -0.655 174.216 174.900 -0.049 0.000 1.398 139 G CA -0.591 44.451 45.100 -0.096 0.000 0.920 139 G HN 0.346 nan 8.290 nan 0.000 0.492 140 C N 1.464 120.756 119.300 -0.013 0.000 2.563 140 C HA 0.309 4.782 4.460 0.022 0.000 0.411 140 C C 1.505 176.487 174.990 -0.013 0.000 1.386 140 C CA 0.423 59.449 59.018 0.015 0.000 1.703 140 C CB -0.520 27.241 27.740 0.036 0.000 2.596 140 C HN 1.304 nan 8.230 nan 0.000 0.605 141 S N 2.436 118.139 115.700 0.005 0.000 3.298 141 S HA -0.209 4.274 4.470 0.022 0.000 0.273 141 S C -0.050 174.562 174.600 0.019 0.000 0.804 141 S CA 0.260 58.470 58.200 0.016 0.000 1.369 141 S CB -1.201 62.010 63.200 0.018 0.000 0.993 141 S HN 0.708 nan 8.310 nan 0.000 0.449 142 L N 1.141 122.369 121.223 0.008 0.000 2.848 142 L HA 0.517 4.870 4.340 0.022 0.000 0.240 142 L C 0.342 177.298 176.870 0.144 0.000 1.232 142 L CA -0.157 54.691 54.840 0.013 0.000 1.031 142 L CB 0.775 42.747 42.059 -0.145 0.000 1.338 142 L HN 0.577 nan 8.230 nan 0.000 0.509 143 V N -1.568 118.420 119.914 0.123 0.000 3.178 143 V HA 0.439 4.572 4.120 0.022 0.000 0.302 143 V C -0.264 175.907 176.094 0.128 0.000 1.262 143 V CA -0.597 61.791 62.300 0.148 0.000 1.030 143 V CB 2.783 34.673 31.823 0.111 0.000 1.074 143 V HN 0.259 nan 8.190 nan 0.000 0.438 144 S N 2.791 118.576 115.700 0.142 0.000 2.600 144 S HA 0.211 4.694 4.470 0.022 0.000 0.265 144 S C 0.711 175.364 174.600 0.088 0.000 1.325 144 S CA 0.085 58.350 58.200 0.108 0.000 1.002 144 S CB 0.823 64.078 63.200 0.092 0.000 0.921 144 S HN 0.781 nan 8.310 nan 0.000 0.554 145 D N 1.545 121.987 120.400 0.069 0.000 2.104 145 D HA -0.151 4.502 4.640 0.022 0.000 0.194 145 D C 1.383 177.712 176.300 0.049 0.000 0.994 145 D CA 1.807 55.838 54.000 0.052 0.000 0.830 145 D CB -0.464 40.361 40.800 0.042 0.000 0.959 145 D HN 0.895 nan 8.370 nan 0.000 0.452 146 D N 0.570 120.998 120.400 0.046 0.000 2.352 146 D HA -0.128 4.525 4.640 0.022 0.000 0.232 146 D C 0.448 176.785 176.300 0.062 0.000 1.055 146 D CA 0.288 54.312 54.000 0.041 0.000 0.891 146 D CB 0.067 40.882 40.800 0.024 0.000 0.897 146 D HN -0.035 nan 8.370 nan 0.000 0.529 147 K N -0.771 119.685 120.400 0.092 0.000 3.426 147 K HA -0.190 4.143 4.320 0.022 0.000 0.315 147 K C 0.888 177.652 176.600 0.274 0.000 1.293 147 K CA 0.854 57.231 56.287 0.149 0.000 0.955 147 K CB -1.853 30.710 32.500 0.106 0.000 1.238 147 K HN 0.342 nan 8.250 nan 0.000 0.441 148 Q N 0.108 119.981 119.800 0.120 0.000 2.402 148 Q HA 0.233 4.587 4.340 0.022 0.000 0.206 148 Q C 0.664 176.437 176.000 -0.379 0.000 0.919 148 Q CA 0.736 56.491 55.803 -0.080 0.000 0.923 148 Q CB 0.711 29.401 28.738 -0.080 0.000 1.048 148 Q HN 0.403 nan 8.270 nan 0.000 0.515 149 K N -1.637 118.740 120.400 -0.039 0.000 2.367 149 K HA 0.579 4.912 4.320 0.022 0.000 0.272 149 K C -0.703 176.033 176.600 0.227 0.000 1.046 149 K CA -0.089 56.205 56.287 0.011 0.000 0.895 149 K CB 2.202 34.685 32.500 -0.029 0.000 1.512 149 K HN 0.116 nan 8.250 nan 0.000 0.433 150 G N 0.236 109.144 108.800 0.180 0.000 2.462 150 G HA2 -0.203 3.770 3.960 0.022 0.000 0.685 150 G HA3 -0.203 3.770 3.960 0.022 0.000 0.685 150 G C -0.060 174.983 174.900 0.239 0.000 1.295 150 G CA -0.135 45.085 45.100 0.201 0.000 0.941 150 G HN 0.526 nan 8.290 nan 0.000 0.554 151 F N 1.539 121.555 119.950 0.109 0.000 2.085 151 F HA -0.130 4.408 4.527 0.018 0.000 0.299 151 F C 2.690 178.580 175.800 0.149 0.000 1.096 151 F CA 3.910 61.975 58.000 0.109 0.000 1.227 151 F CB -0.567 38.466 39.000 0.056 0.000 0.983 151 F HN 0.883 nan 8.300 nan 0.000 0.482 152 G N -0.607 108.392 108.800 0.332 0.000 2.586 152 G HA2 -0.338 3.635 3.960 0.022 0.000 0.218 152 G HA3 -0.338 3.635 3.960 0.022 0.000 0.218 152 G C 1.633 176.602 174.900 0.115 0.000 1.216 152 G CA 1.353 46.577 45.100 0.208 0.000 0.786 152 G HN 0.488 nan 8.290 nan 0.000 0.583 153 H N 0.530 119.659 119.070 0.099 0.000 2.267 153 H HA -0.073 4.496 4.556 0.021 0.000 0.297 153 H C 2.913 178.255 175.328 0.022 0.000 1.080 153 H CA 1.774 57.843 56.048 0.035 0.000 1.278 153 H CB -0.374 29.393 29.762 0.009 0.000 1.365 153 H HN 0.471 nan 8.280 nan 0.000 0.489 154 Q N -0.460 119.426 119.800 0.143 0.000 2.248 154 Q HA -0.178 4.175 4.340 0.022 0.000 0.208 154 Q C 2.123 178.127 176.000 0.007 0.000 0.984 154 Q CA 1.335 57.163 55.803 0.041 0.000 0.875 154 Q CB -0.185 28.544 28.738 -0.016 0.000 0.910 154 Q HN 0.335 nan 8.270 nan 0.000 0.433 155 F N 0.688 120.544 119.950 -0.157 0.000 2.179 155 F HA -0.098 4.440 4.527 0.020 0.000 0.292 155 F C 1.971 177.761 175.800 -0.016 0.000 1.089 155 F CA 0.441 58.347 58.000 -0.157 0.000 1.295 155 F CB -0.187 38.700 39.000 -0.189 0.000 1.041 155 F HN -0.046 nan 8.300 nan 0.000 0.487 156 I N 1.240 121.776 120.570 -0.055 0.000 2.315 156 I HA -0.336 3.847 4.170 0.022 0.000 0.251 156 I C 1.439 177.563 176.117 0.011 0.000 1.125 156 I CA 1.676 62.927 61.300 -0.082 0.000 1.392 156 I CB -1.202 36.773 38.000 -0.043 0.000 1.065 156 I HN 0.275 nan 8.210 nan 0.000 0.424 157 N N 0.487 119.204 118.700 0.028 0.000 2.278 157 N HA 0.048 4.801 4.740 0.022 0.000 0.181 157 N C 1.896 177.407 175.510 0.002 0.000 1.023 157 N CA 1.237 54.347 53.050 0.100 0.000 0.862 157 N CB -0.309 38.241 38.487 0.106 0.000 1.003 157 N HN 0.295 nan 8.380 nan 0.000 0.431 158 A N 0.853 123.635 122.820 -0.063 0.000 1.986 158 A HA -0.173 4.160 4.320 0.022 0.000 0.220 158 A C 2.016 179.523 177.584 -0.128 0.000 1.171 158 A CA 1.241 53.232 52.037 -0.076 0.000 0.640 158 A CB -0.410 18.554 19.000 -0.060 0.000 0.811 158 A HN 0.148 nan 8.150 nan 0.000 0.451 159 M N -0.820 118.626 119.600 -0.256 0.000 2.081 159 M HA -0.113 4.380 4.480 0.022 0.000 0.261 159 M C 1.955 178.167 176.300 -0.147 0.000 1.075 159 M CA 2.047 57.188 55.300 -0.265 0.000 1.133 159 M CB -1.440 30.880 32.600 -0.468 0.000 1.330 159 M HN 0.571 nan 8.290 nan 0.000 0.414 160 D N 0.356 120.695 120.400 -0.102 0.000 2.228 160 D HA -0.125 4.528 4.640 0.022 0.000 0.203 160 D C 1.649 177.881 176.300 -0.113 0.000 0.988 160 D CA 1.591 55.511 54.000 -0.134 0.000 0.864 160 D CB 0.134 40.863 40.800 -0.119 0.000 0.928 160 D HN 0.312 nan 8.370 nan 0.000 0.469 161 A N -0.347 122.436 122.820 -0.062 0.000 2.066 161 A HA -0.047 4.286 4.320 0.022 0.000 0.218 161 A C 1.856 179.410 177.584 -0.049 0.000 1.157 161 A CA 0.712 52.722 52.037 -0.045 0.000 0.670 161 A CB -0.191 18.797 19.000 -0.019 0.000 0.804 161 A HN 0.231 nan 8.150 nan 0.000 0.453 162 N N -0.364 118.301 118.700 -0.058 0.000 2.276 162 N HA 0.165 4.918 4.740 0.022 0.000 0.212 162 N C 0.684 176.164 175.510 -0.050 0.000 1.127 162 N CA 0.817 53.842 53.050 -0.041 0.000 0.834 162 N CB 0.463 38.936 38.487 -0.024 0.000 1.014 162 N HN 0.546 nan 8.380 nan 0.000 0.491 163 G N 1.085 109.838 108.800 -0.078 0.000 2.248 163 G HA2 -0.223 3.750 3.960 0.022 0.000 0.263 163 G HA3 -0.223 3.750 3.960 0.022 0.000 0.263 163 G C -0.085 174.751 174.900 -0.105 0.000 1.082 163 G CA -0.272 44.774 45.100 -0.091 0.000 0.863 163 G HN 0.369 nan 8.290 nan 0.000 0.495 164 L N -0.069 121.074 121.223 -0.133 0.000 2.559 164 L HA 0.303 4.656 4.340 0.022 0.000 0.276 164 L C 0.906 177.669 176.870 -0.179 0.000 1.457 164 L CA -0.776 53.975 54.840 -0.148 0.000 0.708 164 L CB 0.611 42.597 42.059 -0.122 0.000 0.987 164 L HN 0.364 nan 8.230 nan 0.000 0.518 165 R N 1.993 122.347 120.500 -0.242 0.000 2.413 165 R HA 0.387 4.740 4.340 0.022 0.000 0.333 165 R C -0.787 175.397 176.300 -0.194 0.000 1.074 165 R CA 0.074 55.966 56.100 -0.346 0.000 0.982 165 R CB 0.301 30.183 30.300 -0.696 0.000 0.981 165 R HN 0.250 nan 8.270 nan 0.000 0.452 166 V N -0.114 119.803 119.914 0.005 0.000 3.181 166 V HA 0.492 4.626 4.120 0.022 0.000 0.308 166 V C -0.941 175.286 176.094 0.222 0.000 1.214 166 V CA -1.295 61.050 62.300 0.074 0.000 1.053 166 V CB 2.090 33.880 31.823 -0.055 0.000 1.069 166 V HN 0.525 nan 8.190 nan 0.000 0.441 167 D N 0.662 121.177 120.400 0.191 0.000 2.339 167 D HA 0.667 5.321 4.640 0.022 0.000 0.245 167 D C -0.536 175.745 176.300 -0.032 0.000 1.115 167 D CA 0.179 54.286 54.000 0.178 0.000 0.917 167 D CB 1.649 42.653 40.800 0.341 0.000 1.192 167 D HN 0.634 nan 8.370 nan 0.000 0.428 168 V N 1.110 121.000 119.914 -0.039 0.000 2.612 168 V HA 0.344 4.477 4.120 0.022 0.000 0.301 168 V C -0.464 175.618 176.094 -0.020 0.000 1.059 168 V CA -0.894 61.346 62.300 -0.099 0.000 0.886 168 V CB 1.833 33.712 31.823 0.092 0.000 1.007 168 V HN 0.672 nan 8.190 nan 0.000 0.426 169 S N 3.882 119.564 115.700 -0.031 0.000 2.489 169 S HA 0.889 5.372 4.470 0.022 0.000 0.291 169 S C -0.675 173.971 174.600 0.076 0.000 1.151 169 S CA -0.706 57.568 58.200 0.124 0.000 1.082 169 S CB 2.008 65.387 63.200 0.299 0.000 1.019 169 S HN 1.072 nan 8.310 nan 0.000 0.492 170 V N 2.101 122.054 119.914 0.065 0.000 3.120 170 V HA 0.728 4.861 4.120 0.022 0.000 0.303 170 V C -1.863 174.261 176.094 0.050 0.000 1.238 170 V CA -0.878 61.453 62.300 0.052 0.000 1.008 170 V CB 2.442 34.301 31.823 0.060 0.000 1.064 170 V HN 0.983 nan 8.190 nan 0.000 0.434 171 R N 2.267 122.794 120.500 0.044 0.000 2.532 171 R HA 0.579 4.932 4.340 0.022 0.000 0.295 171 R C 0.915 177.241 176.300 0.044 0.000 0.968 171 R CA 0.206 56.334 56.100 0.046 0.000 0.916 171 R CB 1.718 32.048 30.300 0.050 0.000 1.124 171 R HN 0.875 nan 8.270 nan 0.000 0.463 172 S N -0.913 114.813 115.700 0.044 0.000 2.548 172 S HA 0.054 4.537 4.470 0.022 0.000 0.215 172 S C 0.728 175.345 174.600 0.027 0.000 0.976 172 S CA 0.190 58.417 58.200 0.046 0.000 0.908 172 S CB -0.012 63.217 63.200 0.049 0.000 0.781 172 S HN 0.570 nan 8.310 nan 0.000 0.519 173 S N 0.107 115.817 115.700 0.017 0.000 2.801 173 S HA 0.573 5.056 4.470 0.022 0.000 0.312 173 S C -0.518 174.081 174.600 -0.002 0.000 1.112 173 S CA -0.802 57.390 58.200 -0.013 0.000 0.943 173 S CB 0.937 64.118 63.200 -0.033 0.000 1.269 173 S HN 0.307 nan 8.310 nan 0.000 0.558 174 E N -0.578 119.596 120.200 -0.043 0.000 2.404 174 E HA 0.462 4.825 4.350 0.022 0.000 0.261 174 E C -1.203 175.504 176.600 0.179 0.000 1.074 174 E CA -0.246 56.165 56.400 0.018 0.000 0.917 174 E CB 0.631 30.261 29.700 -0.116 0.000 0.965 174 E HN 0.469 nan 8.360 nan 0.000 0.433 175 L N 2.273 123.682 121.223 0.309 0.000 2.445 175 L HA 0.744 5.097 4.340 0.022 0.000 0.262 175 L C -1.766 175.261 176.870 0.261 0.000 0.974 175 L CA -0.319 54.717 54.840 0.327 0.000 0.822 175 L CB 1.993 44.140 42.059 0.147 0.000 1.339 175 L HN 0.565 nan 8.230 nan 0.000 0.409 176 A N 3.562 126.460 122.820 0.129 0.000 2.515 176 A HA 0.837 5.170 4.320 0.022 0.000 0.298 176 A C -1.844 175.691 177.584 -0.081 0.000 1.059 176 A CA -0.570 51.377 52.037 -0.151 0.000 0.698 176 A CB 1.990 20.579 19.000 -0.685 0.000 1.289 176 A HN 0.467 nan 8.150 nan 0.000 0.404 177 V N 3.116 122.966 119.914 -0.107 0.000 2.409 177 V HA 0.403 4.536 4.120 0.022 0.000 0.291 177 V C -0.346 175.684 176.094 -0.106 0.000 1.020 177 V CA -0.511 61.760 62.300 -0.049 0.000 0.848 177 V CB 1.411 33.202 31.823 -0.053 0.000 0.990 177 V HN 1.100 nan 8.190 nan 0.000 0.430 178 D N 3.261 123.622 120.400 -0.066 0.000 2.440 178 D HA 0.146 4.799 4.640 0.022 0.000 0.269 178 D C 0.837 177.085 176.300 -0.086 0.000 1.249 178 D CA -0.520 53.400 54.000 -0.133 0.000 1.055 178 D CB 0.722 41.438 40.800 -0.139 0.000 1.104 178 D HN 0.463 nan 8.370 nan 0.000 0.561 179 E N -1.051 119.096 120.200 -0.089 0.000 2.418 179 E HA -0.028 4.336 4.350 0.022 0.000 0.197 179 E C 1.071 177.636 176.600 -0.059 0.000 1.026 179 E CA 0.767 57.122 56.400 -0.075 0.000 0.862 179 E CB -0.071 29.586 29.700 -0.072 0.000 0.799 179 E HN 0.544 nan 8.360 nan 0.000 0.518 180 A N 0.534 123.329 122.820 -0.041 0.000 2.337 180 A HA 0.340 4.673 4.320 0.022 0.000 0.227 180 A C 1.513 179.070 177.584 -0.046 0.000 1.259 180 A CA 0.498 52.510 52.037 -0.041 0.000 0.870 180 A CB -0.208 18.780 19.000 -0.020 0.000 0.927 180 A HN 0.230 nan 8.150 nan 0.000 0.497 181 G N 0.189 108.964 108.800 -0.042 0.000 2.258 181 G HA2 -0.288 3.686 3.960 0.022 0.000 0.274 181 G HA3 -0.288 3.686 3.960 0.022 0.000 0.274 181 G C 0.231 175.128 174.900 -0.005 0.000 1.021 181 G CA 0.570 45.648 45.100 -0.036 0.000 0.798 181 G HN 0.690 nan 8.290 nan 0.000 0.507 182 R N -0.838 119.676 120.500 0.023 0.000 2.573 182 R HA 0.601 4.954 4.340 0.022 0.000 0.272 182 R C -0.115 176.234 176.300 0.081 0.000 1.009 182 R CA -0.825 55.296 56.100 0.035 0.000 1.059 182 R CB 0.911 31.223 30.300 0.020 0.000 1.112 182 R HN 0.079 nan 8.270 nan 0.000 0.517 183 K N 1.510 121.923 120.400 0.022 0.000 2.143 183 K HA 0.288 4.622 4.320 0.022 0.000 0.272 183 K C -0.562 176.018 176.600 -0.034 0.000 1.001 183 K CA -0.155 56.166 56.287 0.056 0.000 0.915 183 K CB 0.912 33.438 32.500 0.043 0.000 1.047 183 K HN 0.465 nan 8.250 nan 0.000 0.458 184 H N 0.297 119.400 119.070 0.056 0.000 2.637 184 H HA 0.432 5.001 4.556 0.021 0.000 0.363 184 H C -0.421 175.126 175.328 0.365 0.000 1.131 184 H CA -0.770 55.377 56.048 0.165 0.000 1.183 184 H CB 2.196 32.004 29.762 0.077 0.000 1.637 184 H HN 0.788 nan 8.280 nan 0.000 0.531 185 T N -0.411 114.422 114.554 0.464 0.000 2.831 185 T HA 0.496 4.859 4.350 0.022 0.000 0.287 185 T C -0.461 174.313 174.700 0.125 0.000 1.070 185 T CA -1.245 61.052 62.100 0.328 0.000 1.010 185 T CB 2.426 71.381 68.868 0.144 0.000 1.264 185 T HN 0.389 nan 8.240 nan 0.000 0.532 186 K N 1.230 121.535 120.400 -0.159 0.000 2.164 186 K HA 0.527 4.860 4.320 0.022 0.000 0.258 186 K C -0.629 175.875 176.600 -0.159 0.000 0.951 186 K CA -0.785 55.307 56.287 -0.325 0.000 0.844 186 K CB 1.399 33.562 32.500 -0.561 0.000 1.099 186 K HN 0.836 nan 8.250 nan 0.000 0.435 187 D N 0.621 120.942 120.400 -0.131 0.000 2.496 187 D HA 0.212 4.865 4.640 0.022 0.000 0.283 187 D C 0.920 177.168 176.300 -0.087 0.000 1.214 187 D CA -0.627 53.327 54.000 -0.077 0.000 1.089 187 D CB 0.132 40.907 40.800 -0.042 0.000 1.141 187 D HN 0.357 nan 8.370 nan 0.000 0.580 188 A N -0.796 121.990 122.820 -0.057 0.000 2.067 188 A HA -0.132 4.201 4.320 0.022 0.000 0.219 188 A C 1.617 179.166 177.584 -0.059 0.000 1.158 188 A CA 0.894 52.899 52.037 -0.052 0.000 0.661 188 A CB -0.786 18.195 19.000 -0.033 0.000 0.801 188 A HN 0.491 nan 8.150 nan 0.000 0.452 189 N N -0.636 118.027 118.700 -0.061 0.000 2.463 189 N HA 0.066 4.819 4.740 0.022 0.000 0.181 189 N C 1.206 176.664 175.510 -0.087 0.000 1.078 189 N CA 1.073 54.088 53.050 -0.058 0.000 0.902 189 N CB 0.123 38.586 38.487 -0.040 0.000 0.970 189 N HN 0.633 nan 8.380 nan 0.000 0.451 190 G N 0.984 109.705 108.800 -0.132 0.000 2.136 190 G HA2 -0.223 3.750 3.960 0.022 0.000 0.242 190 G HA3 -0.223 3.750 3.960 0.022 0.000 0.242 190 G C -0.705 174.041 174.900 -0.256 0.000 0.989 190 G CA -0.028 44.947 45.100 -0.208 0.000 0.682 190 G HN 0.252 nan 8.290 nan 0.000 0.522 191 D N -0.387 119.909 120.400 -0.174 0.000 2.255 191 D HA 0.454 5.107 4.640 0.022 0.000 0.249 191 D C 0.433 176.656 176.300 -0.128 0.000 1.078 191 D CA -0.288 53.646 54.000 -0.110 0.000 0.896 191 D CB 0.434 41.227 40.800 -0.013 0.000 1.194 191 D HN 0.300 nan 8.370 nan 0.000 0.429 192 W N 2.029 123.348 121.300 0.032 0.000 2.303 192 W HA 0.344 5.017 4.660 0.021 0.000 0.318 192 W C 0.365 176.941 176.519 0.095 0.000 1.362 192 W CA -0.418 56.966 57.345 0.066 0.000 1.234 192 W CB 0.402 29.899 29.460 0.061 0.000 1.248 192 W HN 0.078 nan 8.180 nan 0.000 0.546 193 V N 0.706 120.814 119.914 0.323 0.000 3.156 193 V HA 0.643 4.776 4.120 0.022 0.000 0.311 193 V C -0.627 175.538 176.094 0.117 0.000 1.208 193 V CA -1.438 60.976 62.300 0.189 0.000 1.063 193 V CB 1.794 33.671 31.823 0.090 0.000 1.098 193 V HN 0.529 nan 8.190 nan 0.000 0.452 194 Q N -0.897 118.908 119.800 0.008 0.000 2.433 194 Q HA 0.575 4.928 4.340 0.022 0.000 0.279 194 Q C -1.043 174.932 176.000 -0.043 0.000 1.105 194 Q CA -1.171 54.571 55.803 -0.102 0.000 0.815 194 Q CB 1.796 30.413 28.738 -0.202 0.000 1.403 194 Q HN 0.719 nan 8.270 nan 0.000 0.435 195 K N -0.433 119.939 120.400 -0.047 0.000 3.003 195 K HA -0.215 4.118 4.320 0.022 0.000 0.257 195 K C -0.751 175.850 176.600 0.001 0.000 0.958 195 K CA 0.890 57.168 56.287 -0.015 0.000 0.707 195 K CB -1.735 30.756 32.500 -0.014 0.000 1.279 195 K HN 0.631 nan 8.250 nan 0.000 0.479 196 A N 0.892 123.718 122.820 0.009 0.000 2.666 196 A HA 0.190 4.523 4.320 0.022 0.000 0.312 196 A C 1.179 178.775 177.584 0.020 0.000 1.471 196 A CA -0.435 51.612 52.037 0.017 0.000 1.134 196 A CB 0.143 19.156 19.000 0.022 0.000 1.129 196 A HN 0.216 nan 8.150 nan 0.000 0.539 197 E N 1.915 122.127 120.200 0.019 0.000 2.267 197 E HA -0.199 4.164 4.350 0.022 0.000 0.197 197 E C 1.376 177.991 176.600 0.025 0.000 0.998 197 E CA 1.262 57.676 56.400 0.023 0.000 0.830 197 E CB -0.051 29.661 29.700 0.020 0.000 0.751 197 E HN 0.937 nan 8.360 nan 0.000 0.491 198 N N 0.819 119.531 118.700 0.020 0.000 2.381 198 N HA -0.133 4.620 4.740 0.022 0.000 0.182 198 N C 0.925 176.448 175.510 0.022 0.000 1.025 198 N CA 0.665 53.727 53.050 0.019 0.000 0.888 198 N CB -0.365 38.129 38.487 0.013 0.000 0.965 198 N HN 0.051 nan 8.380 nan 0.000 0.438 199 N N 0.298 119.013 118.700 0.024 0.000 2.322 199 N HA 0.052 4.805 4.740 0.022 0.000 0.194 199 N C -0.317 175.215 175.510 0.038 0.000 1.126 199 N CA 0.266 53.332 53.050 0.027 0.000 0.845 199 N CB 0.655 39.157 38.487 0.026 0.000 0.976 199 N HN 0.485 nan 8.380 nan 0.000 0.475 200 K N -0.017 120.407 120.400 0.040 0.000 2.508 200 K HA 0.498 4.831 4.320 0.022 0.000 0.260 200 K C -1.823 174.803 176.600 0.044 0.000 0.949 200 K CA -0.587 55.728 56.287 0.047 0.000 0.834 200 K CB 2.573 35.104 32.500 0.052 0.000 1.365 200 K HN -0.244 nan 8.250 nan 0.000 0.437 201 V N 1.709 121.650 119.914 0.045 0.000 2.808 201 V HA 0.430 4.563 4.120 0.022 0.000 0.308 201 V C -1.482 174.634 176.094 0.036 0.000 1.099 201 V CA -0.429 61.891 62.300 0.033 0.000 0.920 201 V CB 2.351 34.186 31.823 0.019 0.000 1.014 201 V HN 0.847 nan 8.190 nan 0.000 0.425 202 S N 6.907 122.632 115.700 0.041 0.000 2.420 202 S HA 0.578 5.062 4.470 0.022 0.000 0.313 202 S C -0.604 173.999 174.600 0.006 0.000 1.079 202 S CA -0.334 57.906 58.200 0.067 0.000 1.104 202 S CB 0.942 64.202 63.200 0.099 0.000 0.969 202 S HN 0.501 nan 8.310 nan 0.000 0.471 203 L N 3.579 124.781 121.223 -0.035 0.000 2.315 203 L HA 0.380 4.733 4.340 0.022 0.000 0.278 203 L C 0.684 177.464 176.870 -0.149 0.000 1.088 203 L CA 0.268 55.023 54.840 -0.141 0.000 0.899 203 L CB 0.437 42.352 42.059 -0.240 0.000 1.277 203 L HN 0.585 nan 8.230 nan 0.000 0.431 204 S N 1.754 117.379 115.700 -0.124 0.000 2.713 204 S HA 0.656 5.139 4.470 0.022 0.000 0.277 204 S C -0.625 173.846 174.600 -0.215 0.000 1.168 204 S CA -0.394 57.774 58.200 -0.053 0.000 0.994 204 S CB 0.759 63.985 63.200 0.044 0.000 1.054 204 S HN 0.374 nan 8.310 nan 0.000 0.555 205 W N 0.000 121.314 121.300 0.024 0.000 2.388 205 W HA 0.000 4.672 4.660 0.020 0.000 0.303 205 W CA 0.000 57.354 57.345 0.014 0.000 1.226 205 W CB 0.000 29.461 29.460 0.002 0.000 1.126 205 W HN 0.000 nan 8.180 nan 0.000 0.535