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 3pyn_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 L N 0.737 121.950 121.223 -0.018 0.000 5.766 2 L HA -0.318 4.022 4.340 0.000 0.000 0.272 2 L C 0.973 177.828 176.870 -0.025 0.000 1.146 2 L CA 1.796 56.623 54.840 -0.022 0.000 1.320 2 L CB -1.346 40.698 42.059 -0.026 0.000 2.115 2 L HN 0.703 nan 8.230 nan 0.000 0.874 3 T N -5.121 109.415 114.554 -0.030 0.000 3.482 3 T HA 0.144 4.494 4.350 0.000 0.000 0.195 3 T C -0.300 174.375 174.700 -0.043 0.000 0.940 3 T CA 0.379 62.459 62.100 -0.034 0.000 1.044 3 T CB 0.130 68.980 68.868 -0.030 0.000 1.209 3 T HN 0.612 nan 8.240 nan 0.000 0.318 4 D N 3.531 123.905 120.400 -0.043 0.000 2.412 4 D HA 0.490 5.130 4.640 0.000 0.000 0.224 4 D C -1.915 174.360 176.300 -0.042 0.000 1.093 4 D CA -2.550 51.420 54.000 -0.051 0.000 0.850 4 D CB 1.832 42.602 40.800 -0.050 0.000 1.046 4 D HN -0.016 nan 8.370 nan 0.000 0.507 5 P HA -0.154 nan 4.420 nan 0.000 0.216 5 P C 1.413 178.702 177.300 -0.020 0.000 1.150 5 P CA 0.631 63.711 63.100 -0.035 0.000 0.837 5 P CB 0.190 31.868 31.700 -0.036 0.000 0.786 6 I N -0.207 120.361 120.570 -0.002 0.000 2.179 6 I HA -0.199 3.971 4.170 0.000 0.000 0.242 6 I C 2.274 178.383 176.117 -0.014 0.000 1.088 6 I CA 1.559 62.872 61.300 0.023 0.000 1.357 6 I CB -2.091 35.955 38.000 0.077 0.000 1.051 6 I HN -0.082 nan 8.210 nan 0.000 0.409 7 A N 2.033 124.839 122.820 -0.024 0.000 1.865 7 A HA -0.287 4.033 4.320 0.000 0.000 0.217 7 A C 1.979 179.538 177.584 -0.041 0.000 1.191 7 A CA 2.515 54.531 52.037 -0.036 0.000 0.623 7 A CB -1.219 17.761 19.000 -0.035 0.000 0.826 7 A HN 0.596 nan 8.150 nan 0.000 0.444 8 D N -1.198 119.181 120.400 -0.035 0.000 2.178 8 D HA -0.212 4.428 4.640 0.000 0.000 0.201 8 D C 1.863 178.141 176.300 -0.037 0.000 0.980 8 D CA 1.503 55.483 54.000 -0.033 0.000 0.842 8 D CB -0.390 40.395 40.800 -0.025 0.000 0.948 8 D HN 0.473 nan 8.370 nan 0.000 0.472 9 M N 0.301 119.877 119.600 -0.040 0.000 2.059 9 M HA -0.110 4.370 4.480 0.000 0.000 0.259 9 M C 2.042 178.302 176.300 -0.066 0.000 1.072 9 M CA 1.468 56.740 55.300 -0.047 0.000 1.117 9 M CB -0.133 32.439 32.600 -0.047 0.000 1.320 9 M HN 0.126 nan 8.290 nan 0.000 0.408 10 L N -0.633 120.544 121.223 -0.077 0.000 2.127 10 L HA -0.222 4.118 4.340 0.000 0.000 0.211 10 L C 2.265 179.070 176.870 -0.107 0.000 1.089 10 L CA 1.574 56.349 54.840 -0.109 0.000 0.757 10 L CB -1.487 40.500 42.059 -0.121 0.000 0.899 10 L HN 0.377 nan 8.230 nan 0.000 0.434 11 T N -0.854 113.651 114.554 -0.081 0.000 2.777 11 T HA -0.103 4.247 4.350 0.000 0.000 0.266 11 T C 2.069 176.730 174.700 -0.064 0.000 1.040 11 T CA 0.829 62.885 62.100 -0.072 0.000 1.141 11 T CB -0.131 68.706 68.868 -0.052 0.000 0.868 11 T HN 0.236 nan 8.240 nan 0.000 0.444 12 R N 0.772 121.240 120.500 -0.053 0.000 2.094 12 R HA -0.039 4.301 4.340 0.000 0.000 0.239 12 R C 2.369 178.638 176.300 -0.053 0.000 1.137 12 R CA 1.200 57.276 56.100 -0.041 0.000 0.943 12 R CB -1.177 29.107 30.300 -0.027 0.000 0.850 12 R HN 0.383 nan 8.270 nan 0.000 0.433 13 I N 0.677 121.204 120.570 -0.072 0.000 2.091 13 I HA -0.293 3.877 4.170 0.000 0.000 0.239 13 I C 2.827 178.883 176.117 -0.102 0.000 1.061 13 I CA 1.499 62.747 61.300 -0.087 0.000 1.317 13 I CB -0.466 37.465 38.000 -0.115 0.000 1.031 13 I HN 0.137 nan 8.210 nan 0.000 0.401 14 R N 0.506 120.935 120.500 -0.119 0.000 2.083 14 R HA -0.211 4.129 4.340 0.000 0.000 0.237 14 R C 2.186 178.423 176.300 -0.104 0.000 1.137 14 R CA 1.917 57.940 56.100 -0.129 0.000 0.951 14 R CB -0.247 29.973 30.300 -0.133 0.000 0.851 14 R HN 0.402 nan 8.270 nan 0.000 0.434 15 N N 0.369 119.022 118.700 -0.079 0.000 2.120 15 N HA -0.152 4.588 4.740 0.000 0.000 0.188 15 N C 1.589 177.063 175.510 -0.061 0.000 1.024 15 N CA 1.575 54.587 53.050 -0.064 0.000 0.852 15 N CB -0.437 38.023 38.487 -0.045 0.000 1.003 15 N HN 0.308 nan 8.380 nan 0.000 0.424 16 A N 0.739 123.532 122.820 -0.045 0.000 1.873 16 A HA -0.134 4.186 4.320 0.000 0.000 0.215 16 A C 2.413 179.995 177.584 -0.003 0.000 1.186 16 A CA 2.356 54.386 52.037 -0.011 0.000 0.616 16 A CB -1.292 17.714 19.000 0.011 0.000 0.823 16 A HN 0.510 nan 8.150 nan 0.000 0.442 17 T N -2.148 112.383 114.554 -0.039 0.000 2.720 17 T HA -0.197 4.153 4.350 0.000 0.000 0.268 17 T C 1.911 176.458 174.700 -0.255 0.000 1.037 17 T CA 1.586 63.657 62.100 -0.049 0.000 1.144 17 T CB -0.342 68.430 68.868 -0.161 0.000 0.864 17 T HN 0.280 nan 8.240 nan 0.000 0.444 18 R N 1.281 121.622 120.500 -0.264 0.000 2.152 18 R HA 0.064 4.404 4.340 0.000 0.000 0.232 18 R C 2.462 178.495 176.300 -0.446 0.000 1.117 18 R CA 1.113 56.999 56.100 -0.358 0.000 0.981 18 R CB -0.940 29.248 30.300 -0.186 0.000 0.870 18 R HN 0.666 nan 8.270 nan 0.000 0.451 19 V N -4.630 115.120 119.914 -0.273 0.000 3.621 19 V HA 0.209 4.329 4.120 0.000 0.000 0.285 19 V C -0.509 175.589 176.094 0.007 0.000 1.346 19 V CA -0.598 61.635 62.300 -0.111 0.000 1.104 19 V CB -0.841 30.966 31.823 -0.026 0.000 0.913 19 V HN 0.345 nan 8.190 nan 0.000 0.432 20 Y N -0.285 120.056 120.300 0.069 0.000 3.004 20 Y HA -0.142 4.408 4.550 -0.000 0.000 0.160 20 Y C 0.619 176.449 175.900 -0.117 0.000 1.739 20 Y CA 0.274 58.322 58.100 -0.087 0.000 0.959 20 Y CB -1.949 36.355 38.460 -0.260 0.000 1.460 20 Y HN 0.355 nan 8.280 nan 0.000 0.385 21 K N 0.629 121.135 120.400 0.177 0.000 2.087 21 K HA 0.264 4.584 4.320 0.000 0.000 0.255 21 K C 1.304 178.017 176.600 0.187 0.000 0.988 21 K CA -0.527 55.838 56.287 0.130 0.000 0.915 21 K CB 1.455 34.019 32.500 0.107 0.000 1.043 21 K HN 0.385 nan 8.250 nan 0.000 0.457 22 E N 0.737 121.015 120.200 0.131 0.000 2.047 22 E HA -0.110 4.240 4.350 0.000 0.000 0.191 22 E C -0.045 176.687 176.600 0.220 0.000 0.987 22 E CA 1.017 57.521 56.400 0.175 0.000 0.799 22 E CB 0.330 30.109 29.700 0.132 0.000 0.752 22 E HN 0.635 nan 8.360 nan 0.000 0.449 23 S N -2.957 112.820 115.700 0.129 0.000 2.643 23 S HA 0.597 5.067 4.470 0.000 0.000 0.266 23 S C -0.811 173.778 174.600 -0.018 0.000 1.130 23 S CA -0.723 57.497 58.200 0.033 0.000 0.817 23 S CB 1.688 64.823 63.200 -0.109 0.000 1.107 23 S HN -0.027 nan 8.310 nan 0.000 0.471 24 T N 1.221 115.735 114.554 -0.067 0.000 2.868 24 T HA 0.669 5.019 4.350 0.000 0.000 0.306 24 T C -1.758 172.911 174.700 -0.051 0.000 1.224 24 T CA -0.684 61.389 62.100 -0.045 0.000 1.012 24 T CB 1.582 70.440 68.868 -0.016 0.000 1.221 24 T HN 0.695 nan 8.240 nan 0.000 0.499 25 D N 0.269 120.665 120.400 -0.007 0.000 2.437 25 D HA 0.716 5.356 4.640 0.000 0.000 0.259 25 D C -0.794 175.617 176.300 0.186 0.000 1.118 25 D CA -0.310 53.740 54.000 0.083 0.000 1.017 25 D CB 1.451 42.279 40.800 0.047 0.000 1.120 25 D HN 0.398 nan 8.370 nan 0.000 0.541 26 V N 0.142 120.240 119.914 0.307 0.000 2.871 26 V HA 0.288 4.408 4.120 0.000 0.000 0.283 26 V C -2.899 173.109 176.094 -0.142 0.000 1.422 26 V CA -1.698 60.669 62.300 0.112 0.000 0.943 26 V CB 2.096 33.925 31.823 0.010 0.000 1.125 26 V HN 0.317 nan 8.190 nan 0.000 0.440 27 P HA 0.120 nan 4.420 nan 0.000 0.265 27 P C -0.234 176.895 177.300 -0.286 0.000 1.167 27 P CA 0.940 63.647 63.100 -0.654 0.000 0.760 27 P CB 0.371 31.802 31.700 -0.449 0.000 0.783 28 A N 3.092 125.779 122.820 -0.222 0.000 2.425 28 A HA 0.535 4.855 4.320 0.000 0.000 0.249 28 A C 0.216 177.764 177.584 -0.060 0.000 1.084 28 A CA 0.491 52.477 52.037 -0.085 0.000 0.781 28 A CB -0.206 18.774 19.000 -0.033 0.000 1.019 28 A HN 0.599 nan 8.150 nan 0.000 0.490 29 S N 1.109 116.796 115.700 -0.022 0.000 2.556 29 S HA 0.435 4.905 4.470 0.000 0.000 0.280 29 S C 0.194 174.815 174.600 0.035 0.000 1.141 29 S CA -0.610 57.594 58.200 0.007 0.000 0.883 29 S CB 1.175 64.382 63.200 0.011 0.000 1.103 29 S HN 0.784 nan 8.310 nan 0.000 0.453 30 R N 0.499 121.034 120.500 0.059 0.000 2.096 30 R HA -0.048 4.292 4.340 0.000 0.000 0.240 30 R C 1.794 178.142 176.300 0.081 0.000 1.139 30 R CA 2.383 58.525 56.100 0.070 0.000 0.952 30 R CB -0.617 29.734 30.300 0.085 0.000 0.854 30 R HN 0.701 nan 8.270 nan 0.000 0.436 31 F N 0.977 120.906 119.950 -0.034 0.000 2.186 31 F HA -0.102 4.425 4.527 0.000 0.000 0.299 31 F C 1.802 177.563 175.800 -0.066 0.000 1.090 31 F CA 1.592 59.568 58.000 -0.040 0.000 1.307 31 F CB 0.035 39.013 39.000 -0.036 0.000 1.019 31 F HN -0.042 nan 8.300 nan 0.000 0.489 32 K N 0.006 120.429 120.400 0.038 0.000 2.097 32 K HA -0.176 4.144 4.320 0.000 0.000 0.206 32 K C 1.942 178.412 176.600 -0.216 0.000 1.049 32 K CA 1.704 57.941 56.287 -0.082 0.000 0.933 32 K CB -0.226 32.240 32.500 -0.057 0.000 0.717 32 K HN 0.369 nan 8.250 nan 0.000 0.442 33 E N 0.694 120.782 120.200 -0.186 0.000 2.051 33 E HA -0.185 4.165 4.350 0.000 0.000 0.192 33 E C 1.960 178.408 176.600 -0.253 0.000 0.991 33 E CA 0.890 57.135 56.400 -0.259 0.000 0.799 33 E CB 0.061 29.736 29.700 -0.042 0.000 0.748 33 E HN 0.234 nan 8.360 nan 0.000 0.449 34 E N 0.669 120.737 120.200 -0.220 0.000 2.085 34 E HA -0.198 4.152 4.350 0.000 0.000 0.194 34 E C 2.172 178.598 176.600 -0.289 0.000 0.994 34 E CA 0.796 57.047 56.400 -0.248 0.000 0.801 34 E CB -0.143 29.341 29.700 -0.359 0.000 0.743 34 E HN 0.278 nan 8.360 nan 0.000 0.453 35 I N 0.931 121.283 120.570 -0.362 0.000 2.179 35 I HA -0.250 3.920 4.170 0.000 0.000 0.242 35 I C 2.572 178.558 176.117 -0.219 0.000 1.088 35 I CA 1.106 62.231 61.300 -0.291 0.000 1.357 35 I CB -1.236 36.612 38.000 -0.254 0.000 1.051 35 I HN 0.097 nan 8.210 nan 0.000 0.409 36 L N -0.058 120.994 121.223 -0.285 0.000 2.156 36 L HA -0.135 4.205 4.340 0.000 0.000 0.208 36 L C 2.759 179.539 176.870 -0.150 0.000 1.095 36 L CA 0.803 55.469 54.840 -0.289 0.000 0.770 36 L CB -0.626 41.068 42.059 -0.608 0.000 0.914 36 L HN 0.236 nan 8.230 nan 0.000 0.439 37 R N 1.237 121.655 120.500 -0.136 0.000 2.080 37 R HA -0.192 4.148 4.340 0.000 0.000 0.236 37 R C 2.222 178.542 176.300 0.034 0.000 1.137 37 R CA 1.839 57.962 56.100 0.039 0.000 0.943 37 R CB -0.262 30.048 30.300 0.018 0.000 0.846 37 R HN 0.308 nan 8.270 nan 0.000 0.431 38 I N 0.801 121.360 120.570 -0.019 0.000 2.546 38 I HA -0.196 3.974 4.170 0.000 0.000 0.255 38 I C 1.988 178.138 176.117 0.055 0.000 1.163 38 I CA 0.268 61.573 61.300 0.009 0.000 1.457 38 I CB -0.083 37.900 38.000 -0.028 0.000 1.092 38 I HN 0.250 nan 8.210 nan 0.000 0.434 39 L N 0.796 122.036 121.223 0.029 0.000 2.376 39 L HA -0.003 4.337 4.340 0.000 0.000 0.219 39 L C 2.220 179.199 176.870 0.182 0.000 1.133 39 L CA 1.502 56.396 54.840 0.090 0.000 0.816 39 L CB -0.545 41.505 42.059 -0.014 0.000 0.933 39 L HN 0.143 nan 8.230 nan 0.000 0.449 40 A N -1.454 121.447 122.820 0.135 0.000 2.035 40 A HA 0.030 4.350 4.320 0.000 0.000 0.208 40 A C 2.382 180.026 177.584 0.100 0.000 1.206 40 A CA 0.412 52.531 52.037 0.137 0.000 0.773 40 A CB -0.322 18.782 19.000 0.173 0.000 0.878 40 A HN 0.306 nan 8.150 nan 0.000 0.469 41 R N 0.158 120.713 120.500 0.092 0.000 2.105 41 R HA -0.135 4.205 4.340 0.000 0.000 0.239 41 R C 1.011 177.345 176.300 0.056 0.000 1.135 41 R CA 1.719 57.858 56.100 0.065 0.000 0.967 41 R CB -0.019 30.315 30.300 0.056 0.000 0.861 41 R HN 0.355 nan 8.270 nan 0.000 0.442 42 E N -0.656 119.597 120.200 0.089 0.000 2.474 42 E HA 0.089 4.439 4.350 0.000 0.000 0.195 42 E C 0.069 176.631 176.600 -0.063 0.000 1.039 42 E CA 0.659 57.096 56.400 0.061 0.000 0.881 42 E CB 0.873 30.679 29.700 0.177 0.000 0.970 42 E HN 0.536 nan 8.360 nan 0.000 0.486 43 G N 1.278 110.069 108.800 -0.016 0.000 2.587 43 G HA2 -0.260 3.700 3.960 0.000 0.000 0.245 43 G HA3 -0.260 3.700 3.960 0.000 0.000 0.245 43 G C -0.013 174.721 174.900 -0.278 0.000 0.959 43 G CA -0.050 44.992 45.100 -0.097 0.000 1.268 43 G HN 0.258 nan 8.290 nan 0.000 0.448 44 F N 0.368 120.324 119.950 0.009 0.000 2.856 44 F HA 0.348 4.875 4.527 0.000 0.000 0.338 44 F C 1.460 177.245 175.800 -0.025 0.000 1.005 44 F CA 0.386 58.378 58.000 -0.014 0.000 1.155 44 F CB 0.479 39.463 39.000 -0.027 0.000 1.010 44 F HN 0.590 nan 8.300 nan 0.000 0.587 45 I N -2.976 117.695 120.570 0.169 0.000 2.785 45 I HA 0.435 4.605 4.170 0.000 0.000 0.302 45 I C 0.570 176.766 176.117 0.132 0.000 1.069 45 I CA -0.870 60.508 61.300 0.130 0.000 1.045 45 I CB 2.309 40.391 38.000 0.136 0.000 1.236 45 I HN -0.161 nan 8.210 nan 0.000 0.429 46 K N 2.563 123.054 120.400 0.153 0.000 2.211 46 K HA 0.296 4.616 4.320 0.000 0.000 0.203 46 K C 0.772 177.468 176.600 0.160 0.000 1.050 46 K CA 0.972 57.341 56.287 0.138 0.000 0.945 46 K CB -0.053 32.532 32.500 0.142 0.000 0.732 46 K HN 0.990 nan 8.250 nan 0.000 0.451 47 G N -0.494 108.466 108.800 0.266 0.000 2.351 47 G HA2 0.237 4.197 3.960 0.000 0.000 0.279 47 G HA3 0.237 4.197 3.960 0.000 0.000 0.279 47 G C -2.022 173.176 174.900 0.496 0.000 1.297 47 G CA -0.604 44.679 45.100 0.306 0.000 0.886 47 G HN 0.185 nan 8.290 nan 0.000 0.493 48 Y N -1.347 119.101 120.300 0.245 0.000 2.741 48 Y HA 0.771 5.321 4.550 -0.000 0.000 0.339 48 Y C -1.123 174.883 175.900 0.176 0.000 1.226 48 Y CA -0.463 57.749 58.100 0.187 0.000 1.072 48 Y CB 1.119 39.618 38.460 0.064 0.000 1.331 48 Y HN 1.208 nan 8.280 nan 0.000 0.453 49 E N 0.275 120.591 120.200 0.193 0.000 2.388 49 E HA 0.475 4.825 4.350 0.000 0.000 0.281 49 E C -1.940 174.752 176.600 0.153 0.000 1.046 49 E CA -1.381 55.068 56.400 0.080 0.000 0.825 49 E CB 1.203 30.942 29.700 0.065 0.000 1.243 49 E HN 0.604 nan 8.360 nan 0.000 0.438 50 R N 0.984 121.557 120.500 0.121 0.000 2.399 50 R HA 0.314 4.654 4.340 0.000 0.000 0.324 50 R C -0.466 175.895 176.300 0.102 0.000 1.030 50 R CA 0.006 56.176 56.100 0.117 0.000 0.984 50 R CB 0.347 30.702 30.300 0.092 0.000 0.961 50 R HN 0.343 nan 8.270 nan 0.000 0.433 51 V N 2.021 122.003 119.914 0.114 0.000 2.881 51 V HA 0.284 4.404 4.120 0.000 0.000 0.316 51 V C 0.025 176.184 176.094 0.108 0.000 1.070 51 V CA -0.894 61.463 62.300 0.095 0.000 0.976 51 V CB 2.220 34.088 31.823 0.074 0.000 1.038 51 V HN 0.619 nan 8.190 nan 0.000 0.446 52 D N 1.025 121.469 120.400 0.072 0.000 2.229 52 D HA 0.595 5.235 4.640 0.000 0.000 0.249 52 D C -0.995 175.316 176.300 0.018 0.000 1.027 52 D CA -0.147 53.897 54.000 0.072 0.000 0.923 52 D CB 1.890 42.720 40.800 0.051 0.000 1.174 52 D HN 0.235 nan 8.370 nan 0.000 0.443 53 V N 3.542 123.468 119.914 0.021 0.000 2.538 53 V HA 0.209 4.329 4.120 0.000 0.000 0.265 53 V C -0.922 175.164 176.094 -0.015 0.000 0.977 53 V CA -0.754 61.496 62.300 -0.084 0.000 0.852 53 V CB 1.055 32.659 31.823 -0.365 0.000 1.058 53 V HN 0.773 nan 8.190 nan 0.000 0.462 54 D N 3.270 123.667 120.400 -0.006 0.000 2.723 54 D HA -0.181 4.459 4.640 0.000 0.000 0.236 54 D C 1.319 177.639 176.300 0.033 0.000 1.138 54 D CA 1.799 55.804 54.000 0.009 0.000 0.676 54 D CB -1.111 39.690 40.800 0.000 0.000 1.069 54 D HN 1.373 nan 8.370 nan 0.000 0.430 55 G N -0.583 108.243 108.800 0.043 0.000 2.157 55 G HA2 -0.336 3.624 3.960 0.000 0.000 0.248 55 G HA3 -0.336 3.624 3.960 0.000 0.000 0.248 55 G C 0.125 175.070 174.900 0.076 0.000 0.979 55 G CA 0.483 45.613 45.100 0.050 0.000 0.650 55 G HN 0.471 nan 8.290 nan 0.000 0.529 56 K N 0.990 121.463 120.400 0.121 0.000 2.307 56 K HA 0.482 4.802 4.320 0.000 0.000 0.263 56 K C -2.883 173.880 176.600 0.272 0.000 0.973 56 K CA -2.129 54.275 56.287 0.194 0.000 0.846 56 K CB 2.394 35.083 32.500 0.315 0.000 1.100 56 K HN -0.052 nan 8.250 nan 0.000 0.438 57 P HA 0.036 nan 4.420 nan 0.000 0.266 57 P C -1.236 176.107 177.300 0.072 0.000 1.215 57 P CA 0.345 63.510 63.100 0.109 0.000 0.763 57 P CB 0.231 31.944 31.700 0.021 0.000 0.806 58 Y N 1.956 122.266 120.300 0.016 0.000 2.857 58 Y HA 0.626 5.176 4.550 -0.000 0.000 0.318 58 Y C -0.134 175.777 175.900 0.018 0.000 1.313 58 Y CA -0.876 57.229 58.100 0.008 0.000 1.117 58 Y CB 1.348 39.807 38.460 -0.002 0.000 1.344 58 Y HN 0.029 nan 8.280 nan 0.000 0.525 59 L N 2.115 123.452 121.223 0.191 0.000 2.482 59 L HA 0.478 4.818 4.340 0.000 0.000 0.269 59 L C -0.868 176.035 176.870 0.055 0.000 0.967 59 L CA -0.892 54.019 54.840 0.118 0.000 0.851 59 L CB 1.633 43.732 42.059 0.067 0.000 1.242 59 L HN 0.383 nan 8.230 nan 0.000 0.404 60 R N 2.502 122.998 120.500 -0.007 0.000 2.296 60 R HA 0.295 4.635 4.340 0.000 0.000 0.323 60 R C -0.693 175.408 176.300 -0.333 0.000 1.067 60 R CA -0.338 55.612 56.100 -0.250 0.000 0.946 60 R CB 1.302 31.348 30.300 -0.423 0.000 0.991 60 R HN 0.294 nan 8.270 nan 0.000 0.448 61 V N 6.579 126.331 119.914 -0.270 0.000 2.259 61 V HA 0.142 4.262 4.120 0.000 0.000 0.267 61 V C -0.428 175.578 176.094 -0.146 0.000 1.051 61 V CA -0.769 61.451 62.300 -0.133 0.000 0.830 61 V CB -0.028 31.759 31.823 -0.060 0.000 1.080 61 V HN 0.512 nan 8.190 nan 0.000 0.467 62 Y N 4.742 125.106 120.300 0.107 0.000 2.697 62 Y HA 0.250 4.800 4.550 0.000 0.000 0.349 62 Y C 0.767 176.724 175.900 0.094 0.000 1.120 62 Y CA -0.289 57.871 58.100 0.100 0.000 1.468 62 Y CB -0.206 38.308 38.460 0.091 0.000 1.182 62 Y HN 0.441 nan 8.280 nan 0.000 0.525 63 L N 3.862 125.212 121.223 0.211 0.000 2.476 63 L HA 0.215 4.555 4.340 0.000 0.000 0.264 63 L C 0.378 177.298 176.870 0.084 0.000 1.224 63 L CA -0.218 54.675 54.840 0.088 0.000 0.821 63 L CB 0.467 42.564 42.059 0.063 0.000 1.101 63 L HN 0.545 nan 8.230 nan 0.000 0.488 64 K N 0.623 120.934 120.400 -0.148 0.000 2.259 64 K HA 0.559 4.879 4.320 0.000 0.000 0.249 64 K C -1.750 174.648 176.600 -0.335 0.000 0.942 64 K CA -0.580 55.667 56.287 -0.066 0.000 0.816 64 K CB 1.560 34.054 32.500 -0.009 0.000 1.155 64 K HN 0.330 nan 8.250 nan 0.000 0.428 65 Y N -0.685 119.673 120.300 0.096 0.000 2.615 65 Y HA 0.412 4.962 4.550 -0.000 0.000 0.341 65 Y C 0.602 176.545 175.900 0.072 0.000 1.089 65 Y CA -0.803 57.361 58.100 0.107 0.000 1.049 65 Y CB 1.939 40.478 38.460 0.131 0.000 1.296 65 Y HN 0.753 nan 8.280 nan 0.000 0.470 66 G N 0.587 109.533 108.800 0.243 0.000 2.563 66 G HA2 0.549 4.509 3.960 0.000 0.000 0.283 66 G HA3 0.549 4.509 3.960 0.000 0.000 0.283 66 G C -2.676 172.283 174.900 0.098 0.000 1.309 66 G CA -1.390 43.794 45.100 0.141 0.000 1.022 66 G HN 0.333 nan 8.290 nan 0.000 0.501 67 P HA 0.241 nan 4.420 nan 0.000 0.272 67 P C 0.212 177.511 177.300 -0.000 0.000 1.240 67 P CA -0.562 62.553 63.100 0.026 0.000 0.791 67 P CB 0.583 32.297 31.700 0.024 0.000 0.978 68 R N 1.297 121.782 120.500 -0.025 0.000 2.827 68 R HA 0.182 4.522 4.340 0.000 0.000 0.269 68 R C -0.077 176.207 176.300 -0.027 0.000 1.048 68 R CA 0.068 56.139 56.100 -0.049 0.000 1.173 68 R CB 0.348 30.616 30.300 -0.053 0.000 1.070 68 R HN 0.382 nan 8.270 nan 0.000 0.498 69 R N 1.376 121.856 120.500 -0.033 0.000 2.744 69 R HA 0.240 4.580 4.340 0.000 0.000 0.279 69 R C -0.436 175.856 176.300 -0.014 0.000 0.977 69 R CA -0.866 55.225 56.100 -0.014 0.000 0.906 69 R CB 1.841 32.138 30.300 -0.004 0.000 1.197 69 R HN 0.660 nan 8.270 nan 0.000 0.463 70 Q N 0.175 119.972 119.800 -0.005 0.000 2.225 70 Q HA 0.480 4.820 4.340 0.000 0.000 0.177 70 Q C 0.553 176.552 176.000 -0.001 0.000 1.073 70 Q CA 0.019 55.819 55.803 -0.004 0.000 1.134 70 Q CB 0.392 29.129 28.738 -0.001 0.000 1.210 70 Q HN 0.800 nan 8.270 nan 0.000 0.599 71 G N 0.405 109.205 108.800 0.000 0.000 2.855 71 G HA2 -0.180 3.780 3.960 0.000 0.000 0.352 71 G HA3 -0.180 3.780 3.960 0.000 0.000 0.352 71 G C -2.467 172.434 174.900 0.002 0.000 1.415 71 G CA -0.896 44.206 45.100 0.003 0.000 0.871 71 G HN 0.441 nan 8.290 nan 0.000 0.543 72 P HA 0.358 nan 4.420 nan 0.000 0.265 72 P C 0.077 177.380 177.300 0.005 0.000 1.193 72 P CA 1.140 64.242 63.100 0.004 0.000 0.765 72 P CB 0.468 32.172 31.700 0.007 0.000 0.823 73 D N 2.770 123.171 120.400 0.002 0.000 3.763 73 D HA -0.106 4.534 4.640 0.000 0.000 0.232 73 D C -1.899 174.398 176.300 -0.005 0.000 1.108 73 D CA -0.153 53.848 54.000 0.002 0.000 1.117 73 D CB -0.340 40.468 40.800 0.013 0.000 0.846 73 D HN 0.261 nan 8.370 nan 0.000 0.405 74 P HA 0.004 nan 4.420 nan 0.000 0.244 74 P C -0.276 176.984 177.300 -0.066 0.000 1.723 74 P CA -0.087 62.990 63.100 -0.038 0.000 1.110 74 P CB -0.107 31.565 31.700 -0.048 0.000 1.972 75 R N 2.356 122.835 120.500 -0.036 0.000 2.248 75 R HA 0.307 4.647 4.340 0.000 0.000 0.328 75 R C -2.249 174.014 176.300 -0.062 0.000 1.067 75 R CA -2.252 53.824 56.100 -0.040 0.000 0.924 75 R CB -0.682 29.654 30.300 0.061 0.000 1.013 75 R HN 0.273 nan 8.270 nan 0.000 0.454 76 P HA -0.094 nan 4.420 nan 0.000 0.266 76 P C 0.018 177.359 177.300 0.068 0.000 1.193 76 P CA 0.123 63.141 63.100 -0.137 0.000 0.770 76 P CB 0.522 31.977 31.700 -0.408 0.000 0.836 77 E N 2.151 122.407 120.200 0.095 0.000 2.390 77 E HA 0.013 4.363 4.350 0.000 0.000 0.261 77 E C -0.427 176.281 176.600 0.179 0.000 1.076 77 E CA 0.161 56.632 56.400 0.117 0.000 0.905 77 E CB 0.268 30.034 29.700 0.111 0.000 0.984 77 E HN 0.206 nan 8.360 nan 0.000 0.427 78 Q N 3.007 122.840 119.800 0.055 0.000 2.303 78 Q HA 0.178 4.518 4.340 0.000 0.000 0.257 78 Q C 0.487 176.522 176.000 0.058 0.000 0.941 78 Q CA -0.313 55.504 55.803 0.023 0.000 0.931 78 Q CB 1.851 30.506 28.738 -0.138 0.000 1.215 78 Q HN 0.528 nan 8.270 nan 0.000 0.437 79 V N 2.921 122.872 119.914 0.061 0.000 2.515 79 V HA -0.159 3.961 4.120 0.000 0.000 0.250 79 V C 0.850 177.100 176.094 0.261 0.000 1.058 79 V CA 1.298 63.669 62.300 0.118 0.000 1.064 79 V CB 0.018 31.855 31.823 0.023 0.000 0.675 79 V HN 0.550 nan 8.190 nan 0.000 0.461 80 I N -0.457 120.193 120.570 0.134 0.000 2.395 80 I HA 0.280 4.450 4.170 0.000 0.000 0.282 80 I C 1.078 177.179 176.117 -0.027 0.000 1.107 80 I CA -0.120 61.234 61.300 0.090 0.000 1.210 80 I CB 0.420 38.375 38.000 -0.075 0.000 1.456 80 I HN 0.049 nan 8.210 nan 0.000 0.504 81 H N 2.126 121.140 119.070 -0.094 0.000 2.352 81 H HA -0.089 4.467 4.556 0.000 0.000 0.299 81 H C 0.313 175.389 175.328 -0.420 0.000 1.097 81 H CA 1.797 57.724 56.048 -0.201 0.000 1.311 81 H CB -0.031 29.650 29.762 -0.135 0.000 1.377 81 H HN 0.656 nan 8.280 nan 0.000 0.504 82 H N -1.766 116.892 119.070 -0.686 0.000 3.112 82 H HA 0.418 4.974 4.556 -0.000 0.000 0.347 82 H C -1.746 173.180 175.328 -0.670 0.000 1.188 82 H CA -0.788 54.765 56.048 -0.824 0.000 1.240 82 H CB 0.949 29.883 29.762 -1.380 0.000 1.920 82 H HN 0.129 nan 8.280 nan 0.000 0.535 83 I N 4.701 124.620 120.570 -1.084 0.000 2.692 83 I HA 0.602 4.772 4.170 0.000 0.000 0.293 83 I C -1.899 173.789 176.117 -0.715 0.000 1.200 83 I CA -0.627 60.222 61.300 -0.751 0.000 1.036 83 I CB 1.459 39.180 38.000 -0.465 0.000 1.258 83 I HN 0.818 nan 8.210 nan 0.000 0.421 84 R N 6.278 126.521 120.500 -0.428 0.000 2.579 84 R HA 0.358 4.698 4.340 0.000 0.000 0.260 84 R C -1.538 174.710 176.300 -0.086 0.000 1.103 84 R CA -0.804 55.166 56.100 -0.215 0.000 0.942 84 R CB 1.990 32.232 30.300 -0.097 0.000 1.251 84 R HN 0.835 nan 8.270 nan 0.000 0.450 85 R N 3.971 124.435 120.500 -0.061 0.000 2.543 85 R HA 0.161 4.501 4.340 0.000 0.000 0.277 85 R C 0.422 176.714 176.300 -0.013 0.000 1.074 85 R CA -0.153 55.926 56.100 -0.035 0.000 1.076 85 R CB 0.575 30.854 30.300 -0.035 0.000 0.993 85 R HN 0.529 nan 8.270 nan 0.000 0.459 86 I N 1.035 121.597 120.570 -0.013 0.000 3.341 86 I HA -0.006 4.164 4.170 0.000 0.000 0.243 86 I C 0.742 176.833 176.117 -0.043 0.000 1.094 86 I CA 0.630 61.922 61.300 -0.013 0.000 1.507 86 I CB -0.907 37.091 38.000 -0.002 0.000 1.441 86 I HN 0.542 nan 8.210 nan 0.000 0.465 87 S N 3.306 118.967 115.700 -0.066 0.000 2.503 87 S HA 0.076 4.546 4.470 0.000 0.000 0.317 87 S C 0.290 174.832 174.600 -0.097 0.000 1.162 87 S CA -0.164 57.965 58.200 -0.119 0.000 1.124 87 S CB -0.690 62.402 63.200 -0.179 0.000 1.207 87 S HN 0.095 nan 8.310 nan 0.000 0.538 88 K N 4.814 125.165 120.400 -0.082 0.000 2.102 88 K HA 0.303 4.623 4.320 0.000 0.000 0.244 88 K C -1.406 175.150 176.600 -0.073 0.000 1.021 88 K CA -2.092 54.156 56.287 -0.065 0.000 0.913 88 K CB 0.338 32.810 32.500 -0.046 0.000 1.062 88 K HN 0.293 nan 8.250 nan 0.000 0.485 89 P HA -0.125 nan 4.420 nan 0.000 0.221 89 P C 1.055 178.330 177.300 -0.042 0.000 1.150 89 P CA 1.198 64.266 63.100 -0.054 0.000 0.800 89 P CB 0.121 31.793 31.700 -0.047 0.000 0.787 90 G N -0.028 108.749 108.800 -0.038 0.000 2.394 90 G HA2 -0.165 3.795 3.960 0.000 0.000 0.215 90 G HA3 -0.165 3.795 3.960 0.000 0.000 0.215 90 G C 1.014 175.895 174.900 -0.032 0.000 1.165 90 G CA 0.038 45.121 45.100 -0.029 0.000 0.784 90 G HN 0.265 nan 8.290 nan 0.000 0.535 91 R N 0.432 120.904 120.500 -0.046 0.000 2.435 91 R HA 0.276 4.616 4.340 0.000 0.000 0.308 91 R C -0.727 175.509 176.300 -0.107 0.000 0.975 91 R CA -0.809 55.258 56.100 -0.056 0.000 0.867 91 R CB 0.758 31.030 30.300 -0.046 0.000 1.171 91 R HN -0.041 nan 8.270 nan 0.000 0.470 92 R N 3.175 123.597 120.500 -0.129 0.000 2.316 92 R HA 0.194 4.534 4.340 0.000 0.000 0.314 92 R C -0.433 175.592 176.300 -0.458 0.000 1.069 92 R CA -0.424 55.487 56.100 -0.314 0.000 0.959 92 R CB 0.968 31.142 30.300 -0.211 0.000 0.987 92 R HN 0.277 nan 8.270 nan 0.000 0.446 93 V N 5.722 125.316 119.914 -0.533 0.000 2.333 93 V HA 0.288 4.408 4.120 0.000 0.000 0.274 93 V C -0.714 175.078 176.094 -0.504 0.000 1.028 93 V CA -0.659 61.416 62.300 -0.375 0.000 0.851 93 V CB 0.290 32.002 31.823 -0.184 0.000 1.000 93 V HN 0.503 nan 8.190 nan 0.000 0.456 94 Y N 3.840 124.144 120.300 0.007 0.000 2.364 94 Y HA 0.704 5.254 4.550 -0.000 0.000 0.340 94 Y C 0.078 175.984 175.900 0.009 0.000 0.975 94 Y CA -1.123 56.983 58.100 0.009 0.000 1.089 94 Y CB 2.150 40.614 38.460 0.006 0.000 1.192 94 Y HN 0.513 nan 8.280 nan 0.000 0.454 95 V N -0.135 119.871 119.914 0.153 0.000 2.823 95 V HA 1.018 5.138 4.120 0.000 0.000 0.312 95 V C 0.243 176.383 176.094 0.076 0.000 1.072 95 V CA -0.892 61.461 62.300 0.088 0.000 0.937 95 V CB 1.422 33.276 31.823 0.053 0.000 1.013 95 V HN 0.888 nan 8.190 nan 0.000 0.430 96 G N 0.777 109.609 108.800 0.053 0.000 2.616 96 G HA2 0.402 4.362 3.960 0.000 0.000 0.268 96 G HA3 0.402 4.362 3.960 0.000 0.000 0.268 96 G C 0.782 175.701 174.900 0.033 0.000 1.213 96 G CA 0.100 45.224 45.100 0.039 0.000 0.926 96 G HN 1.275 nan 8.290 nan 0.000 0.523 97 V N 0.045 119.975 119.914 0.026 0.000 2.255 97 V HA -0.071 4.049 4.120 0.000 0.000 0.247 97 V C 2.162 178.267 176.094 0.018 0.000 1.051 97 V CA 2.017 64.330 62.300 0.022 0.000 1.018 97 V CB -0.460 31.373 31.823 0.018 0.000 0.641 97 V HN 0.659 nan 8.190 nan 0.000 0.445 98 K N 0.084 120.493 120.400 0.015 0.000 2.836 98 K HA 0.092 4.412 4.320 0.000 0.000 0.236 98 K C 0.803 177.411 176.600 0.012 0.000 1.015 98 K CA 0.368 56.662 56.287 0.012 0.000 1.194 98 K CB -0.112 32.394 32.500 0.009 0.000 1.002 98 K HN 0.680 nan 8.250 nan 0.000 0.479 99 E N -0.163 120.046 120.200 0.016 0.000 2.568 99 E HA 0.128 4.478 4.350 0.000 0.000 0.220 99 E C -0.055 176.554 176.600 0.015 0.000 0.869 99 E CA -0.198 56.212 56.400 0.015 0.000 1.268 99 E CB 0.560 30.273 29.700 0.021 0.000 1.252 99 E HN 0.176 nan 8.360 nan 0.000 0.606 100 I N 4.523 125.104 120.570 0.018 0.000 2.821 100 I HA -0.032 4.138 4.170 0.000 0.000 0.294 100 I C -2.043 174.080 176.117 0.010 0.000 1.210 100 I CA -1.188 60.123 61.300 0.018 0.000 1.430 100 I CB -0.260 37.753 38.000 0.021 0.000 1.356 100 I HN -0.162 nan 8.210 nan 0.000 0.563 101 P HA 0.232 nan 4.420 nan 0.000 0.272 101 P C -1.058 176.240 177.300 -0.003 0.000 1.240 101 P CA -0.443 62.656 63.100 -0.001 0.000 0.791 101 P CB 0.539 32.239 31.700 0.001 0.000 0.978 102 R N 0.560 121.050 120.500 -0.017 0.000 2.272 102 R HA 0.349 4.689 4.340 0.000 0.000 0.323 102 R C -0.989 175.282 176.300 -0.047 0.000 1.002 102 R CA -0.621 55.466 56.100 -0.022 0.000 0.900 102 R CB 0.425 30.710 30.300 -0.026 0.000 1.151 102 R HN 0.152 nan 8.270 nan 0.000 0.507 103 V N 4.031 123.925 119.914 -0.034 0.000 2.420 103 V HA -0.009 4.111 4.120 0.000 0.000 0.274 103 V C 1.195 177.198 176.094 -0.151 0.000 1.003 103 V CA 0.074 62.330 62.300 -0.074 0.000 1.092 103 V CB -0.212 31.625 31.823 0.022 0.000 1.002 103 V HN 0.835 nan 8.190 nan 0.000 0.473 104 R N 4.467 124.799 120.500 -0.281 0.000 3.225 104 R HA -0.203 4.137 4.340 0.000 0.000 0.245 104 R C 0.430 176.631 176.300 -0.165 0.000 0.928 104 R CA 0.335 56.243 56.100 -0.320 0.000 0.632 104 R CB -0.910 29.075 30.300 -0.525 0.000 1.038 104 R HN 0.760 nan 8.270 nan 0.000 0.461 105 R N -1.396 119.035 120.500 -0.115 0.000 3.264 105 R HA -0.219 4.121 4.340 0.000 0.000 0.251 105 R C 1.136 177.410 176.300 -0.044 0.000 0.971 105 R CA 1.571 57.629 56.100 -0.070 0.000 0.658 105 R CB -2.197 28.062 30.300 -0.067 0.000 1.095 105 R HN 1.115 nan 8.270 nan 0.000 0.443 106 G N -0.768 108.014 108.800 -0.030 0.000 2.396 106 G HA2 -0.414 3.546 3.960 0.000 0.000 0.242 106 G HA3 -0.414 3.546 3.960 0.000 0.000 0.242 106 G C 1.029 175.939 174.900 0.018 0.000 1.069 106 G CA 0.336 45.435 45.100 -0.002 0.000 0.633 106 G HN 0.372 nan 8.290 nan 0.000 0.517 107 L N 1.405 122.632 121.223 0.007 0.000 2.349 107 L HA 0.243 4.583 4.340 0.000 0.000 0.220 107 L C 1.965 178.904 176.870 0.114 0.000 1.130 107 L CA 0.991 55.853 54.840 0.037 0.000 0.791 107 L CB -0.720 41.346 42.059 0.012 0.000 0.918 107 L HN 0.540 nan 8.230 nan 0.000 0.444 108 G N -0.728 108.139 108.800 0.111 0.000 2.887 108 G HA2 0.641 4.601 3.960 0.000 0.000 0.277 108 G HA3 0.641 4.601 3.960 0.000 0.000 0.277 108 G C -1.276 173.733 174.900 0.182 0.000 1.346 108 G CA -0.431 44.800 45.100 0.218 0.000 1.058 108 G HN -0.043 nan 8.290 nan 0.000 0.535 109 I N -1.188 119.502 120.570 0.199 0.000 2.769 109 I HA 0.673 4.843 4.170 0.000 0.000 0.298 109 I C -0.955 175.213 176.117 0.086 0.000 1.128 109 I CA -1.345 60.037 61.300 0.136 0.000 1.031 109 I CB 2.270 40.376 38.000 0.176 0.000 1.235 109 I HN 0.636 nan 8.210 nan 0.000 0.423 110 A N 8.457 131.311 122.820 0.057 0.000 2.536 110 A HA 0.567 4.887 4.320 0.000 0.000 0.329 110 A C -0.530 177.066 177.584 0.020 0.000 1.321 110 A CA -0.524 51.535 52.037 0.037 0.000 0.804 110 A CB -0.022 19.000 19.000 0.037 0.000 1.126 110 A HN 0.610 nan 8.150 nan 0.000 0.480 111 I N 2.865 123.434 120.570 -0.001 0.000 2.618 111 I HA 0.296 4.466 4.170 0.000 0.000 0.284 111 I C -0.189 175.931 176.117 0.005 0.000 1.146 111 I CA 0.133 61.424 61.300 -0.016 0.000 1.425 111 I CB 0.371 38.336 38.000 -0.057 0.000 1.383 111 I HN 0.624 nan 8.210 nan 0.000 0.562 112 L N 3.147 124.379 121.223 0.016 0.000 2.505 112 L HA 0.540 4.880 4.340 0.000 0.000 0.259 112 L C -0.456 176.456 176.870 0.070 0.000 0.952 112 L CA -0.562 54.309 54.840 0.051 0.000 0.840 112 L CB 1.920 44.009 42.059 0.050 0.000 1.358 112 L HN 0.359 nan 8.230 nan 0.000 0.409 113 S N 1.229 117.010 115.700 0.135 0.000 2.422 113 S HA 0.531 5.001 4.470 0.000 0.000 0.283 113 S C 0.319 174.996 174.600 0.128 0.000 1.163 113 S CA 0.162 58.463 58.200 0.168 0.000 1.054 113 S CB -0.378 63.010 63.200 0.314 0.000 0.967 113 S HN 1.021 nan 8.310 nan 0.000 0.499 114 T N 2.047 116.653 114.554 0.087 0.000 2.874 114 T HA 0.281 4.631 4.350 0.000 0.000 0.281 114 T C 1.406 176.144 174.700 0.064 0.000 0.994 114 T CA -0.252 61.889 62.100 0.068 0.000 1.015 114 T CB 1.076 69.971 68.868 0.045 0.000 1.028 114 T HN 0.591 nan 8.240 nan 0.000 0.523 115 S N -0.419 115.309 115.700 0.046 0.000 2.603 115 S HA 0.094 4.564 4.470 0.000 0.000 0.229 115 S C 1.131 175.748 174.600 0.029 0.000 0.972 115 S CA 0.010 58.229 58.200 0.032 0.000 0.935 115 S CB -0.282 62.927 63.200 0.015 0.000 0.769 115 S HN 0.628 nan 8.310 nan 0.000 0.536 116 K N 0.477 120.896 120.400 0.032 0.000 2.533 116 K HA 0.405 4.725 4.320 0.000 0.000 0.202 116 K C 0.598 177.215 176.600 0.027 0.000 1.096 116 K CA 0.470 56.772 56.287 0.026 0.000 1.056 116 K CB 0.919 33.431 32.500 0.020 0.000 0.890 116 K HN 0.504 nan 8.250 nan 0.000 0.552 117 G N -0.304 108.517 108.800 0.035 0.000 2.347 117 G HA2 0.042 4.002 3.960 0.000 0.000 0.224 117 G HA3 0.042 4.002 3.960 0.000 0.000 0.224 117 G C -1.788 173.129 174.900 0.028 0.000 1.318 117 G CA -0.500 44.617 45.100 0.029 0.000 1.016 117 G HN -0.136 nan 8.290 nan 0.000 0.469 118 V N 1.170 121.083 119.914 -0.002 0.000 2.531 118 V HA 0.776 4.896 4.120 0.000 0.000 0.301 118 V C -0.017 176.065 176.094 -0.020 0.000 1.034 118 V CA -0.436 61.848 62.300 -0.027 0.000 0.865 118 V CB 1.114 32.868 31.823 -0.115 0.000 0.995 118 V HN 0.712 nan 8.190 nan 0.000 0.424 119 L N 2.981 124.201 121.223 -0.004 0.000 2.327 119 L HA 0.712 5.052 4.340 0.000 0.000 0.258 119 L C 0.576 177.451 176.870 0.008 0.000 1.024 119 L CA -0.679 54.164 54.840 0.005 0.000 0.825 119 L CB 2.783 44.852 42.059 0.015 0.000 1.386 119 L HN 0.763 nan 8.230 nan 0.000 0.417 120 T N -3.868 110.697 114.554 0.017 0.000 2.770 120 T HA 0.092 4.442 4.350 0.000 0.000 0.281 120 T C 0.817 175.534 174.700 0.028 0.000 0.981 120 T CA -0.135 61.981 62.100 0.027 0.000 0.955 120 T CB 0.771 69.663 68.868 0.041 0.000 1.060 120 T HN 0.738 nan 8.240 nan 0.000 0.531 121 D N 0.753 121.173 120.400 0.034 0.000 2.092 121 D HA -0.192 4.448 4.640 0.000 0.000 0.193 121 D C 1.994 178.310 176.300 0.026 0.000 0.994 121 D CA 1.293 55.310 54.000 0.029 0.000 0.828 121 D CB -0.416 40.403 40.800 0.031 0.000 0.963 121 D HN 0.642 nan 8.370 nan 0.000 0.450 122 R N 0.603 121.120 120.500 0.027 0.000 2.092 122 R HA -0.011 4.329 4.340 0.000 0.000 0.231 122 R C 2.557 178.870 176.300 0.021 0.000 1.119 122 R CA 1.168 57.282 56.100 0.022 0.000 0.970 122 R CB -0.161 30.153 30.300 0.024 0.000 0.864 122 R HN 0.387 nan 8.270 nan 0.000 0.440 123 E N 0.741 120.955 120.200 0.023 0.000 2.047 123 E HA -0.147 4.203 4.350 0.000 0.000 0.191 123 E C 2.105 178.716 176.600 0.019 0.000 0.987 123 E CA 1.117 57.529 56.400 0.020 0.000 0.799 123 E CB -0.098 29.614 29.700 0.021 0.000 0.752 123 E HN 0.343 nan 8.360 nan 0.000 0.449 124 A N 1.667 124.499 122.820 0.021 0.000 1.902 124 A HA -0.209 4.111 4.320 0.000 0.000 0.217 124 A C 2.120 179.716 177.584 0.020 0.000 1.181 124 A CA 1.472 53.523 52.037 0.022 0.000 0.623 124 A CB -0.481 18.535 19.000 0.026 0.000 0.818 124 A HN 0.073 nan 8.150 nan 0.000 0.443 125 R N -0.091 120.420 120.500 0.019 0.000 2.091 125 R HA -0.199 4.141 4.340 0.000 0.000 0.238 125 R C 2.308 178.616 176.300 0.014 0.000 1.136 125 R CA 2.041 58.151 56.100 0.016 0.000 0.959 125 R CB -0.275 30.034 30.300 0.014 0.000 0.856 125 R HN 0.585 nan 8.270 nan 0.000 0.437 126 K N 0.138 120.546 120.400 0.014 0.000 2.002 126 K HA -0.131 4.189 4.320 0.000 0.000 0.209 126 K C 1.959 178.566 176.600 0.012 0.000 1.048 126 K CA 1.215 57.509 56.287 0.012 0.000 0.930 126 K CB -0.034 32.473 32.500 0.012 0.000 0.714 126 K HN 0.155 nan 8.250 nan 0.000 0.438 127 L N 0.412 121.642 121.223 0.013 0.000 2.275 127 L HA -0.025 4.315 4.340 0.000 0.000 0.215 127 L C 1.069 177.947 176.870 0.012 0.000 1.119 127 L CA 1.850 56.697 54.840 0.013 0.000 0.790 127 L CB -1.314 40.754 42.059 0.014 0.000 0.919 127 L HN 0.689 nan 8.230 nan 0.000 0.443 128 G N 0.705 109.513 108.800 0.013 0.000 2.341 128 G HA2 -0.146 3.814 3.960 0.000 0.000 0.278 128 G HA3 -0.146 3.814 3.960 0.000 0.000 0.278 128 G C -0.002 174.907 174.900 0.014 0.000 1.111 128 G CA 0.355 45.463 45.100 0.013 0.000 0.982 128 G HN 0.424 nan 8.290 nan 0.000 0.502 129 V N -2.473 117.452 119.914 0.018 0.000 3.114 129 V HA 1.062 5.182 4.120 0.000 0.000 0.308 129 V C 0.527 176.637 176.094 0.028 0.000 1.168 129 V CA -0.148 62.164 62.300 0.021 0.000 1.015 129 V CB 1.888 33.724 31.823 0.022 0.000 1.050 129 V HN 1.523 nan 8.190 nan 0.000 0.433 130 G N -0.748 108.072 108.800 0.032 0.000 2.644 130 G HA2 0.976 4.936 3.960 0.000 0.000 0.307 130 G HA3 0.976 4.936 3.960 0.000 0.000 0.307 130 G C -0.210 174.727 174.900 0.062 0.000 1.250 130 G CA -0.498 44.629 45.100 0.046 0.000 0.996 130 G HN 1.895 nan 8.290 nan 0.000 0.489 131 G N -1.445 107.411 108.800 0.092 0.000 2.322 131 G HA2 0.404 4.364 3.960 0.000 0.000 0.295 131 G HA3 0.404 4.364 3.960 0.000 0.000 0.295 131 G C -1.238 173.778 174.900 0.193 0.000 1.369 131 G CA -0.683 44.498 45.100 0.135 0.000 0.821 131 G HN 0.697 nan 8.290 nan 0.000 0.536 132 E N 0.222 120.581 120.200 0.265 0.000 2.383 132 E HA 0.126 4.476 4.350 0.000 0.000 0.257 132 E C 0.129 176.770 176.600 0.068 0.000 1.079 132 E CA -0.403 56.105 56.400 0.179 0.000 0.934 132 E CB 0.396 30.212 29.700 0.194 0.000 0.978 132 E HN 0.450 nan 8.360 nan 0.000 0.462 133 L N 7.348 128.575 121.223 0.007 0.000 2.623 133 L HA -0.047 4.293 4.340 0.000 0.000 0.281 133 L C 0.984 177.854 176.870 0.001 0.000 1.150 133 L CA -0.543 54.302 54.840 0.009 0.000 0.965 133 L CB 0.193 42.248 42.059 -0.005 0.000 1.303 133 L HN 0.800 nan 8.230 nan 0.000 0.467 134 I N 4.136 124.731 120.570 0.041 0.000 2.163 134 I HA -0.150 4.020 4.170 0.000 0.000 0.240 134 I C 1.125 177.252 176.117 0.018 0.000 1.081 134 I CA 1.189 62.524 61.300 0.058 0.000 1.353 134 I CB -0.967 37.108 38.000 0.126 0.000 1.054 134 I HN 0.847 nan 8.210 nan 0.000 0.407 135 C N -0.696 118.608 119.300 0.006 0.000 3.241 135 C HA 0.618 5.078 4.460 0.000 0.000 0.354 135 C C -1.515 173.475 174.990 -0.000 0.000 1.462 135 C CA -0.947 58.066 59.018 -0.008 0.000 1.169 135 C CB 1.241 28.956 27.740 -0.041 0.000 1.618 135 C HN 0.461 nan 8.230 nan 0.000 0.429 136 E N 0.284 120.488 120.200 0.006 0.000 2.416 136 E HA 0.872 5.222 4.350 0.000 0.000 0.273 136 E C -1.313 175.292 176.600 0.008 0.000 0.935 136 E CA -0.792 55.641 56.400 0.055 0.000 0.784 136 E CB 1.584 31.377 29.700 0.156 0.000 1.301 136 E HN 1.205 nan 8.360 nan 0.000 0.454 137 V N 1.020 120.960 119.914 0.044 0.000 2.932 137 V HA 0.790 4.910 4.120 0.000 0.000 0.307 137 V C -1.113 175.073 176.094 0.152 0.000 1.147 137 V CA -0.653 61.549 62.300 -0.163 0.000 0.951 137 V CB 1.355 32.798 31.823 -0.634 0.000 1.031 137 V HN 0.867 nan 8.190 nan 0.000 0.426 138 W N 0.000 121.288 121.300 -0.019 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.447 57.345 0.169 0.000 1.226 138 W CB 0.000 29.528 29.460 0.113 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535