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 2z06_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVLFIGDVM AEPGLRAVGL HLPDIRDRYD LVIANGENAA RGKGLDRRSY DATA SEQUENCE RLLREAGVDL VSLGNHAWDH KEVYALLESE PVVRPLNYPP GTPGKGFWRL DATA SEQUENCE EVGGESLLFV QVMGRIFMDP LDDPFRALDR LLEEEKADYV LVEVHAEATS DATA SEQUENCE EKMALAHYLD GRASAVLGTH THVPTLDATR LPKGTLYQTD VGMTGTYHSI DATA SEQUENCE IGGEVETFLA RFLTGRPQPF RAAQGKARFH ATELVFEGGR PVAISPYVWE DATA SEQUENCE EP 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 0.000 176.234 176.300 -0.110 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 R N 2.666 123.135 120.500 -0.052 0.000 2.288 2 R HA 0.704 5.060 4.340 0.026 0.000 0.326 2 R C -1.326 174.991 176.300 0.030 0.000 0.959 2 R CA -0.645 55.427 56.100 -0.046 0.000 0.834 2 R CB 1.778 32.065 30.300 -0.022 0.000 1.157 2 R HN 0.366 nan 8.270 nan 0.000 0.470 3 V N 4.651 124.522 119.914 -0.071 0.000 2.555 3 V HA 0.374 4.510 4.120 0.026 0.000 0.302 3 V C -0.550 175.468 176.094 -0.125 0.000 1.038 3 V CA -0.978 61.276 62.300 -0.076 0.000 0.887 3 V CB 1.973 33.688 31.823 -0.180 0.000 0.991 3 V HN 0.512 nan 8.190 nan 0.000 0.434 4 L N 4.977 126.011 121.223 -0.314 0.000 2.287 4 L HA 0.608 4.963 4.340 0.026 0.000 0.287 4 L C -0.987 175.739 176.870 -0.240 0.000 1.022 4 L CA -0.091 54.398 54.840 -0.585 0.000 0.814 4 L CB 1.064 42.216 42.059 -1.512 0.000 1.217 4 L HN 0.594 nan 8.230 nan 0.000 0.420 5 F N 6.334 126.154 119.950 -0.218 0.000 2.385 5 F HA 0.591 5.133 4.527 0.024 0.000 0.360 5 F C -0.472 175.258 175.800 -0.116 0.000 1.122 5 F CA -0.575 57.353 58.000 -0.119 0.000 1.090 5 F CB 0.740 39.726 39.000 -0.024 0.000 1.150 5 F HN 0.323 nan 8.300 nan 0.000 0.472 6 I N 6.195 126.298 120.570 -0.779 0.000 2.321 6 I HA 0.315 4.500 4.170 0.026 0.000 0.291 6 I C 0.919 176.720 176.117 -0.527 0.000 0.998 6 I CA -0.745 60.215 61.300 -0.568 0.000 1.227 6 I CB 1.012 38.674 38.000 -0.564 0.000 1.368 6 I HN 0.728 nan 8.210 nan 0.000 0.466 7 G N 3.746 112.451 108.800 -0.159 0.000 2.484 7 G HA2 -0.060 3.916 3.960 0.026 0.000 0.235 7 G HA3 -0.060 3.916 3.960 0.026 0.000 0.235 7 G C -0.034 174.871 174.900 0.008 0.000 1.282 7 G CA -0.280 44.852 45.100 0.054 0.000 0.857 7 G HN 0.764 nan 8.290 nan 0.000 0.571 8 D N 0.219 120.689 120.400 0.116 0.000 2.982 8 D HA -0.075 4.581 4.640 0.026 0.000 0.222 8 D C 0.680 177.021 176.300 0.068 0.000 1.124 8 D CA 0.182 54.260 54.000 0.130 0.000 0.810 8 D CB 0.399 41.372 40.800 0.288 0.000 1.152 8 D HN 0.090 nan 8.370 nan 0.000 0.538 9 V N 5.956 125.875 119.914 0.007 0.000 2.381 9 V HA 0.023 4.158 4.120 0.026 0.000 0.257 9 V C 0.647 176.755 176.094 0.023 0.000 1.057 9 V CA -0.188 62.110 62.300 -0.003 0.000 1.013 9 V CB 0.258 32.056 31.823 -0.042 0.000 1.069 9 V HN 0.567 nan 8.190 nan 0.000 0.484 10 M N 7.066 126.683 119.600 0.030 0.000 2.069 10 M HA 0.656 5.152 4.480 0.026 0.000 0.349 10 M C 0.426 176.752 176.300 0.043 0.000 1.194 10 M CA 0.629 55.937 55.300 0.013 0.000 1.081 10 M CB -0.358 32.221 32.600 -0.036 0.000 1.500 10 M HN 1.035 nan 8.290 nan 0.000 0.438 11 A N 4.153 126.999 122.820 0.045 0.000 5.938 11 A HA -0.298 4.038 4.320 0.026 0.000 0.284 11 A C 0.940 178.563 177.584 0.065 0.000 1.994 11 A CA 1.409 53.489 52.037 0.072 0.000 0.717 11 A CB -1.327 17.751 19.000 0.129 0.000 1.191 11 A HN 0.808 nan 8.150 nan 0.000 0.377 12 E N 0.371 120.613 120.200 0.069 0.000 2.072 12 E HA 0.011 4.377 4.350 0.026 0.000 0.191 12 E C -0.707 175.935 176.600 0.069 0.000 0.985 12 E CA 1.941 58.377 56.400 0.059 0.000 0.801 12 E CB -0.918 28.812 29.700 0.050 0.000 0.750 12 E HN 0.618 nan 8.360 nan 0.000 0.452 13 P HA -0.112 nan 4.420 nan 0.000 0.218 13 P C 1.382 178.759 177.300 0.128 0.000 1.148 13 P CA 1.734 64.894 63.100 0.100 0.000 0.822 13 P CB -0.127 31.634 31.700 0.101 0.000 0.784 14 G N -0.143 108.723 108.800 0.110 0.000 2.404 14 G HA2 -0.216 3.760 3.960 0.026 0.000 0.215 14 G HA3 -0.216 3.760 3.960 0.026 0.000 0.215 14 G C 1.414 176.378 174.900 0.107 0.000 1.174 14 G CA 0.343 45.511 45.100 0.114 0.000 0.780 14 G HN 0.184 nan 8.290 nan 0.000 0.537 15 L N 0.698 121.966 121.223 0.074 0.000 2.083 15 L HA 0.081 4.436 4.340 0.026 0.000 0.209 15 L C 2.727 179.643 176.870 0.077 0.000 1.083 15 L CA 1.734 56.606 54.840 0.054 0.000 0.752 15 L CB -0.498 41.580 42.059 0.031 0.000 0.899 15 L HN 0.206 nan 8.230 nan 0.000 0.433 16 R N -0.663 119.894 120.500 0.095 0.000 2.066 16 R HA -0.148 4.208 4.340 0.026 0.000 0.232 16 R C 2.119 178.521 176.300 0.169 0.000 1.131 16 R CA 1.402 57.567 56.100 0.108 0.000 0.955 16 R CB -0.354 30.008 30.300 0.104 0.000 0.851 16 R HN 0.428 nan 8.270 nan 0.000 0.432 17 A N 0.488 123.453 122.820 0.242 0.000 1.908 17 A HA -0.128 4.208 4.320 0.026 0.000 0.218 17 A C 2.319 180.129 177.584 0.377 0.000 1.181 17 A CA 1.780 54.060 52.037 0.405 0.000 0.627 17 A CB -0.601 18.691 19.000 0.485 0.000 0.818 17 A HN 0.241 nan 8.150 nan 0.000 0.445 18 V N -0.224 119.877 119.914 0.311 0.000 2.270 18 V HA -0.147 3.988 4.120 0.026 0.000 0.245 18 V C 2.869 179.019 176.094 0.094 0.000 1.043 18 V CA 1.940 64.411 62.300 0.284 0.000 1.014 18 V CB -1.534 30.379 31.823 0.150 0.000 0.645 18 V HN 0.606 nan 8.190 nan 0.000 0.447 19 G N -0.075 108.758 108.800 0.056 0.000 2.469 19 G HA2 -0.211 3.764 3.960 0.026 0.000 0.220 19 G HA3 -0.211 3.764 3.960 0.026 0.000 0.220 19 G C 1.481 176.367 174.900 -0.023 0.000 1.136 19 G CA 0.868 45.968 45.100 0.001 0.000 0.759 19 G HN 0.352 nan 8.290 nan 0.000 0.562 20 L N -0.628 120.599 121.223 0.008 0.000 2.095 20 L HA 0.057 4.413 4.340 0.026 0.000 0.204 20 L C 2.281 179.043 176.870 -0.179 0.000 1.080 20 L CA 1.561 56.389 54.840 -0.020 0.000 0.759 20 L CB -1.104 41.020 42.059 0.109 0.000 0.914 20 L HN 0.417 nan 8.230 nan 0.000 0.439 21 H N -1.141 117.616 119.070 -0.522 0.000 2.553 21 H HA -0.018 4.555 4.556 0.028 0.000 0.276 21 H C 2.129 177.028 175.328 -0.716 0.000 0.979 21 H CA 0.102 55.569 56.048 -0.967 0.000 1.268 21 H CB 0.841 29.391 29.762 -2.019 0.000 1.450 21 H HN 0.084 nan 8.280 nan 0.000 0.527 22 L N 2.194 123.097 121.223 -0.533 0.000 2.012 22 L HA -0.042 4.313 4.340 0.026 0.000 0.210 22 L C -0.989 175.661 176.870 -0.366 0.000 1.073 22 L CA 1.584 56.172 54.840 -0.421 0.000 0.748 22 L CB -1.180 40.799 42.059 -0.133 0.000 0.891 22 L HN 0.146 nan 8.230 nan 0.000 0.431 23 P HA -0.145 nan 4.420 nan 0.000 0.216 23 P C 0.845 177.998 177.300 -0.246 0.000 1.150 23 P CA 1.679 64.652 63.100 -0.213 0.000 0.843 23 P CB -0.090 31.513 31.700 -0.161 0.000 0.787 24 D N -1.251 118.941 120.400 -0.348 0.000 2.312 24 D HA -0.055 4.601 4.640 0.026 0.000 0.211 24 D C 1.663 177.752 176.300 -0.351 0.000 0.964 24 D CA 0.888 54.691 54.000 -0.327 0.000 0.877 24 D CB -0.158 40.430 40.800 -0.353 0.000 0.924 24 D HN 0.377 nan 8.370 nan 0.000 0.515 25 I N -3.235 117.080 120.570 -0.426 0.000 4.403 25 I HA 0.299 4.484 4.170 0.026 0.000 0.331 25 I C 1.900 177.929 176.117 -0.147 0.000 1.327 25 I CA -0.389 60.722 61.300 -0.315 0.000 1.175 25 I CB 0.412 38.164 38.000 -0.412 0.000 1.165 25 I HN -0.291 nan 8.210 nan 0.000 0.413 26 R N 2.436 122.862 120.500 -0.123 0.000 2.133 26 R HA -0.224 4.132 4.340 0.026 0.000 0.247 26 R C 1.469 177.748 176.300 -0.035 0.000 1.151 26 R CA 2.360 58.452 56.100 -0.012 0.000 0.971 26 R CB -0.784 29.475 30.300 -0.068 0.000 0.866 26 R HN 0.393 nan 8.270 nan 0.000 0.447 27 D N -0.277 120.053 120.400 -0.116 0.000 2.265 27 D HA -0.138 4.517 4.640 0.026 0.000 0.208 27 D C 1.572 177.742 176.300 -0.217 0.000 0.977 27 D CA 1.031 54.951 54.000 -0.134 0.000 0.871 27 D CB -0.092 40.632 40.800 -0.127 0.000 0.925 27 D HN 0.365 nan 8.370 nan 0.000 0.485 28 R N -0.931 119.333 120.500 -0.394 0.000 2.276 28 R HA 0.016 4.371 4.340 0.026 0.000 0.203 28 R C 0.055 175.824 176.300 -0.886 0.000 1.017 28 R CA 0.417 56.101 56.100 -0.693 0.000 1.010 28 R CB 0.150 29.856 30.300 -0.991 0.000 0.900 28 R HN 0.252 nan 8.270 nan 0.000 0.469 29 Y N -0.880 119.359 120.300 -0.101 0.000 2.524 29 Y HA 0.219 4.782 4.550 0.022 0.000 0.344 29 Y C 0.698 176.560 175.900 -0.064 0.000 1.012 29 Y CA -1.267 56.779 58.100 -0.089 0.000 1.068 29 Y CB 1.314 39.712 38.460 -0.104 0.000 1.249 29 Y HN -0.233 nan 8.280 nan 0.000 0.468 30 D N 0.751 121.214 120.400 0.105 0.000 2.183 30 D HA 0.057 4.713 4.640 0.026 0.000 0.205 30 D C -0.293 176.052 176.300 0.075 0.000 0.962 30 D CA 1.503 55.544 54.000 0.068 0.000 0.849 30 D CB 0.506 41.344 40.800 0.064 0.000 0.978 30 D HN 0.152 nan 8.370 nan 0.000 0.488 31 L N 0.077 121.350 121.223 0.083 0.000 2.445 31 L HA 0.350 4.705 4.340 0.026 0.000 0.262 31 L C -0.971 175.894 176.870 -0.008 0.000 0.974 31 L CA -0.949 53.920 54.840 0.047 0.000 0.822 31 L CB 2.653 44.760 42.059 0.080 0.000 1.339 31 L HN -0.354 nan 8.230 nan 0.000 0.409 32 V N 4.325 124.200 119.914 -0.066 0.000 2.483 32 V HA 0.594 4.730 4.120 0.026 0.000 0.297 32 V C -0.344 175.635 176.094 -0.190 0.000 1.027 32 V CA -0.445 61.761 62.300 -0.155 0.000 0.855 32 V CB 1.928 33.652 31.823 -0.165 0.000 0.995 32 V HN 0.530 nan 8.190 nan 0.000 0.424 33 I N 3.694 124.122 120.570 -0.236 0.000 2.569 33 I HA 0.899 5.085 4.170 0.026 0.000 0.296 33 I C 0.033 175.844 176.117 -0.509 0.000 1.028 33 I CA -0.620 60.477 61.300 -0.338 0.000 1.082 33 I CB 2.161 39.991 38.000 -0.284 0.000 1.264 33 I HN 0.689 nan 8.210 nan 0.000 0.429 34 A N 4.051 126.573 122.820 -0.496 0.000 2.515 34 A HA 0.562 4.898 4.320 0.026 0.000 0.298 34 A C -1.182 176.171 177.584 -0.385 0.000 1.059 34 A CA -0.691 51.024 52.037 -0.536 0.000 0.698 34 A CB 1.563 20.336 19.000 -0.378 0.000 1.289 34 A HN 0.764 nan 8.150 nan 0.000 0.404 35 N N 0.635 119.137 118.700 -0.329 0.000 2.444 35 N HA 0.477 5.232 4.740 0.026 0.000 0.271 35 N C 0.513 175.967 175.510 -0.092 0.000 1.069 35 N CA 0.478 53.464 53.050 -0.106 0.000 0.965 35 N CB 0.975 39.499 38.487 0.062 0.000 1.092 35 N HN 0.731 nan 8.380 nan 0.000 0.476 36 G N 2.564 111.317 108.800 -0.078 0.000 4.432 36 G HA2 0.004 3.979 3.960 0.026 0.000 0.294 36 G HA3 0.004 3.979 3.960 0.026 0.000 0.294 36 G C 0.568 175.444 174.900 -0.039 0.000 1.141 36 G CA -0.335 44.731 45.100 -0.057 0.000 0.895 36 G HN 0.728 nan 8.290 nan 0.000 0.548 37 E N 0.662 120.854 120.200 -0.014 0.000 2.153 37 E HA -0.079 4.287 4.350 0.026 0.000 0.194 37 E C 0.946 177.555 176.600 0.014 0.000 0.988 37 E CA 0.693 57.091 56.400 -0.003 0.000 0.811 37 E CB 0.158 29.893 29.700 0.058 0.000 0.746 37 E HN 0.382 nan 8.360 nan 0.000 0.466 38 N N -0.699 118.012 118.700 0.017 0.000 2.235 38 N HA 0.125 4.881 4.740 0.026 0.000 0.231 38 N C 0.794 176.291 175.510 -0.022 0.000 1.177 38 N CA 0.400 53.423 53.050 -0.044 0.000 0.874 38 N CB 1.190 39.653 38.487 -0.039 0.000 1.097 38 N HN 0.051 nan 8.380 nan 0.000 0.518 39 A N 1.033 123.851 122.820 -0.005 0.000 1.972 39 A HA 0.046 4.381 4.320 0.026 0.000 0.219 39 A C 1.471 179.068 177.584 0.022 0.000 1.169 39 A CA 1.139 53.180 52.037 0.006 0.000 0.635 39 A CB -0.175 18.822 19.000 -0.004 0.000 0.810 39 A HN 0.251 nan 8.150 nan 0.000 0.446 40 A N -0.272 122.573 122.820 0.042 0.000 2.915 40 A HA 0.514 4.849 4.320 0.026 0.000 0.292 40 A C 0.672 178.307 177.584 0.085 0.000 1.632 40 A CA -0.423 51.654 52.037 0.067 0.000 1.337 40 A CB -0.589 18.502 19.000 0.151 0.000 1.111 40 A HN 0.419 nan 8.150 nan 0.000 0.569 41 R N 0.186 120.722 120.500 0.059 0.000 3.627 41 R HA -0.258 4.098 4.340 0.026 0.000 0.281 41 R C 1.266 177.633 176.300 0.111 0.000 1.140 41 R CA 1.840 57.992 56.100 0.087 0.000 0.761 41 R CB -2.183 28.169 30.300 0.087 0.000 1.181 41 R HN 2.165 nan 8.270 nan 0.000 0.472 42 G N -2.314 106.508 108.800 0.037 0.000 2.279 42 G HA2 -0.281 3.694 3.960 0.026 0.000 0.223 42 G HA3 -0.281 3.694 3.960 0.026 0.000 0.223 42 G C -0.196 174.486 174.900 -0.363 0.000 1.015 42 G CA 0.154 45.194 45.100 -0.100 0.000 0.621 42 G HN 0.141 nan 8.290 nan 0.000 0.506 43 K N 1.326 121.574 120.400 -0.253 0.000 2.579 43 K HA 0.608 4.943 4.320 0.026 0.000 0.225 43 K C 0.693 177.150 176.600 -0.240 0.000 0.992 43 K CA 0.425 56.475 56.287 -0.396 0.000 1.018 43 K CB 0.802 33.059 32.500 -0.405 0.000 1.249 43 K HN 1.690 nan 8.250 nan 0.000 0.489 44 G N 1.776 110.468 108.800 -0.179 0.000 2.545 44 G HA2 -0.202 3.774 3.960 0.026 0.000 0.216 44 G HA3 -0.202 3.774 3.960 0.026 0.000 0.216 44 G C -1.453 173.463 174.900 0.028 0.000 1.314 44 G CA -0.832 44.213 45.100 -0.092 0.000 0.906 44 G HN 0.422 nan 8.290 nan 0.000 0.563 45 L N 1.384 122.654 121.223 0.078 0.000 2.464 45 L HA 0.591 4.946 4.340 0.026 0.000 0.266 45 L C -1.172 175.753 176.870 0.093 0.000 0.965 45 L CA -0.628 54.248 54.840 0.059 0.000 0.833 45 L CB 1.948 43.984 42.059 -0.039 0.000 1.296 45 L HN 1.092 nan 8.230 nan 0.000 0.405 46 D N 1.771 122.193 120.400 0.036 0.000 2.533 46 D HA 0.314 4.970 4.640 0.026 0.000 0.247 46 D C 0.644 176.949 176.300 0.009 0.000 1.056 46 D CA -0.807 53.178 54.000 -0.026 0.000 1.054 46 D CB 1.221 41.916 40.800 -0.175 0.000 1.400 46 D HN 0.379 nan 8.370 nan 0.000 0.533 47 R N -0.299 120.202 120.500 0.001 0.000 2.103 47 R HA -0.181 4.175 4.340 0.026 0.000 0.242 47 R C 2.108 178.461 176.300 0.087 0.000 1.142 47 R CA 1.504 57.634 56.100 0.049 0.000 0.960 47 R CB -0.063 30.252 30.300 0.024 0.000 0.858 47 R HN 0.534 nan 8.270 nan 0.000 0.439 48 R N 0.297 120.813 120.500 0.027 0.000 2.088 48 R HA -0.146 4.209 4.340 0.026 0.000 0.232 48 R C 2.347 178.656 176.300 0.016 0.000 1.136 48 R CA 2.434 58.543 56.100 0.014 0.000 0.926 48 R CB -0.417 29.875 30.300 -0.013 0.000 0.837 48 R HN 0.417 nan 8.270 nan 0.000 0.429 49 S N -0.394 115.313 115.700 0.013 0.000 2.400 49 S HA -0.240 4.245 4.470 0.026 0.000 0.232 49 S C 1.929 176.534 174.600 0.008 0.000 1.025 49 S CA 1.325 59.528 58.200 0.005 0.000 0.993 49 S CB -0.821 62.384 63.200 0.009 0.000 0.808 49 S HN 0.616 nan 8.310 nan 0.000 0.478 50 Y N 3.193 123.453 120.300 -0.065 0.000 2.114 50 Y HA -0.115 4.450 4.550 0.024 0.000 0.284 50 Y C 2.640 178.495 175.900 -0.075 0.000 1.143 50 Y CA 1.588 59.639 58.100 -0.082 0.000 1.135 50 Y CB -0.255 38.153 38.460 -0.086 0.000 0.980 50 Y HN 0.034 nan 8.280 nan 0.000 0.499 51 R N 0.610 121.010 120.500 -0.167 0.000 2.096 51 R HA -0.218 4.138 4.340 0.026 0.000 0.240 51 R C 2.288 178.450 176.300 -0.229 0.000 1.139 51 R CA 2.049 58.012 56.100 -0.230 0.000 0.952 51 R CB -1.267 29.005 30.300 -0.047 0.000 0.854 51 R HN 0.473 nan 8.270 nan 0.000 0.436 52 L N 0.652 121.790 121.223 -0.142 0.000 2.131 52 L HA -0.171 4.184 4.340 0.026 0.000 0.210 52 L C 2.565 179.347 176.870 -0.146 0.000 1.092 52 L CA 0.994 55.767 54.840 -0.112 0.000 0.759 52 L CB -0.495 41.527 42.059 -0.061 0.000 0.903 52 L HN 0.138 nan 8.230 nan 0.000 0.435 53 L N -0.953 120.153 121.223 -0.196 0.000 2.005 53 L HA -0.151 4.204 4.340 0.026 0.000 0.207 53 L C 2.982 179.697 176.870 -0.259 0.000 1.072 53 L CA 0.977 55.693 54.840 -0.206 0.000 0.744 53 L CB -0.518 41.411 42.059 -0.216 0.000 0.895 53 L HN 0.200 nan 8.230 nan 0.000 0.433 54 R N 0.546 120.803 120.500 -0.405 0.000 2.083 54 R HA -0.180 4.176 4.340 0.026 0.000 0.237 54 R C 2.002 178.165 176.300 -0.229 0.000 1.137 54 R CA 1.457 57.334 56.100 -0.373 0.000 0.951 54 R CB -0.650 29.320 30.300 -0.551 0.000 0.851 54 R HN 0.503 nan 8.270 nan 0.000 0.434 55 E N 0.014 120.092 120.200 -0.203 0.000 2.338 55 E HA -0.081 4.284 4.350 0.026 0.000 0.197 55 E C 1.517 178.049 176.600 -0.113 0.000 1.007 55 E CA 0.834 57.154 56.400 -0.133 0.000 0.849 55 E CB 0.061 29.696 29.700 -0.110 0.000 0.774 55 E HN 0.317 nan 8.360 nan 0.000 0.506 56 A N -0.109 122.638 122.820 -0.123 0.000 2.195 56 A HA 0.298 4.633 4.320 0.026 0.000 0.210 56 A C 1.690 179.209 177.584 -0.109 0.000 1.165 56 A CA 0.816 52.791 52.037 -0.104 0.000 0.806 56 A CB 0.262 19.212 19.000 -0.084 0.000 0.847 56 A HN 0.314 nan 8.150 nan 0.000 0.482 57 G N -1.869 106.859 108.800 -0.120 0.000 2.183 57 G HA2 -0.105 3.871 3.960 0.026 0.000 0.168 57 G HA3 -0.105 3.871 3.960 0.026 0.000 0.168 57 G C 0.008 174.835 174.900 -0.122 0.000 1.008 57 G CA -0.090 44.944 45.100 -0.109 0.000 0.677 57 G HN 0.605 nan 8.290 nan 0.000 0.498 58 V N 1.837 121.658 119.914 -0.154 0.000 2.555 58 V HA 0.292 4.428 4.120 0.026 0.000 0.286 58 V C 0.956 176.937 176.094 -0.188 0.000 1.044 58 V CA 0.377 62.568 62.300 -0.182 0.000 1.026 58 V CB 1.476 33.172 31.823 -0.212 0.000 0.981 58 V HN 0.276 nan 8.190 nan 0.000 0.480 59 D N 2.904 123.199 120.400 -0.176 0.000 2.301 59 D HA 0.156 4.811 4.640 0.026 0.000 0.206 59 D C 0.122 176.276 176.300 -0.244 0.000 0.979 59 D CA 0.677 54.580 54.000 -0.161 0.000 0.874 59 D CB 1.036 41.779 40.800 -0.095 0.000 0.968 59 D HN 0.338 nan 8.370 nan 0.000 0.510 60 L N 0.537 121.576 121.223 -0.306 0.000 2.513 60 L HA 0.346 4.701 4.340 0.026 0.000 0.261 60 L C -1.759 174.872 176.870 -0.398 0.000 0.945 60 L CA -0.686 53.895 54.840 -0.432 0.000 0.848 60 L CB 2.481 44.226 42.059 -0.524 0.000 1.334 60 L HN -0.346 nan 8.230 nan 0.000 0.407 61 V N 3.132 122.843 119.914 -0.339 0.000 2.495 61 V HA 0.758 4.894 4.120 0.026 0.000 0.298 61 V C 0.014 175.967 176.094 -0.234 0.000 1.031 61 V CA -0.202 61.945 62.300 -0.254 0.000 0.871 61 V CB 1.740 33.493 31.823 -0.117 0.000 0.988 61 V HN 0.917 nan 8.190 nan 0.000 0.432 62 S N 4.669 120.256 115.700 -0.188 0.000 2.690 62 S HA 0.827 5.313 4.470 0.026 0.000 0.291 62 S C -0.348 174.200 174.600 -0.085 0.000 1.138 62 S CA -0.613 57.553 58.200 -0.057 0.000 1.013 62 S CB 2.128 65.414 63.200 0.144 0.000 1.053 62 S HN 0.309 nan 8.310 nan 0.000 0.539 63 L N 0.794 121.948 121.223 -0.116 0.000 2.644 63 L HA 0.951 5.307 4.340 0.026 0.000 0.213 63 L C 1.402 178.093 176.870 -0.299 0.000 1.622 63 L CA 0.954 55.667 54.840 -0.212 0.000 2.969 63 L CB -0.587 41.269 42.059 -0.338 0.000 2.760 63 L HN 1.184 nan 8.230 nan 0.000 0.871 64 G N -1.181 107.414 108.800 -0.340 0.000 2.403 64 G HA2 -0.045 3.931 3.960 0.026 0.000 0.223 64 G HA3 -0.045 3.931 3.960 0.026 0.000 0.223 64 G C -0.152 174.647 174.900 -0.168 0.000 1.287 64 G CA 0.136 44.952 45.100 -0.473 0.000 0.982 64 G HN 0.400 nan 8.290 nan 0.000 0.471 65 N N -0.061 118.599 118.700 -0.067 0.000 2.309 65 N HA -0.076 4.680 4.740 0.026 0.000 0.182 65 N C 1.257 176.729 175.510 -0.063 0.000 1.018 65 N CA 1.808 54.864 53.050 0.011 0.000 0.876 65 N CB -0.263 38.197 38.487 -0.045 0.000 0.972 65 N HN 0.674 nan 8.380 nan 0.000 0.434 66 H N -0.069 118.991 119.070 -0.016 0.000 2.526 66 H HA 0.392 4.964 4.556 0.026 0.000 0.274 66 H C 1.818 176.983 175.328 -0.271 0.000 0.999 66 H CA 0.224 56.224 56.048 -0.079 0.000 1.157 66 H CB 0.356 30.077 29.762 -0.069 0.000 1.407 66 H HN 0.365 nan 8.280 nan 0.000 0.568 67 A N 0.363 122.916 122.820 -0.446 0.000 2.204 67 A HA -0.193 4.142 4.320 0.026 0.000 0.220 67 A C 0.711 177.665 177.584 -1.050 0.000 1.165 67 A CA 1.252 52.740 52.037 -0.915 0.000 0.671 67 A CB -0.673 17.489 19.000 -1.397 0.000 0.792 67 A HN 0.647 nan 8.150 nan 0.000 0.473 68 W N -1.344 119.893 121.300 -0.104 0.000 2.862 68 W HA 0.260 4.936 4.660 0.027 0.000 0.376 68 W C 0.744 177.223 176.519 -0.066 0.000 1.028 68 W CA -0.330 56.947 57.345 -0.114 0.000 1.757 68 W CB 0.184 29.617 29.460 -0.044 0.000 1.128 68 W HN 0.104 nan 8.180 nan 0.000 0.566 69 D N 0.287 120.677 120.400 -0.016 0.000 2.133 69 D HA -0.141 4.515 4.640 0.026 0.000 0.195 69 D C 0.506 176.646 176.300 -0.266 0.000 0.997 69 D CA 1.554 55.438 54.000 -0.193 0.000 0.840 69 D CB -0.133 40.398 40.800 -0.450 0.000 0.947 69 D HN 0.194 nan 8.370 nan 0.000 0.452 70 H N -0.034 119.075 119.070 0.065 0.000 2.529 70 H HA 0.230 4.802 4.556 0.026 0.000 0.348 70 H C 1.062 176.470 175.328 0.134 0.000 1.152 70 H CA -0.416 55.676 56.048 0.073 0.000 1.202 70 H CB 1.798 31.573 29.762 0.022 0.000 1.562 70 H HN -0.174 nan 8.280 nan 0.000 0.515 71 K N 1.431 122.017 120.400 0.310 0.000 1.985 71 K HA -0.142 4.193 4.320 0.026 0.000 0.210 71 K C 1.505 178.298 176.600 0.321 0.000 1.047 71 K CA 1.400 57.898 56.287 0.351 0.000 0.932 71 K CB -0.018 32.608 32.500 0.210 0.000 0.716 71 K HN 0.600 nan 8.250 nan 0.000 0.439 72 E N 0.799 121.103 120.200 0.174 0.000 2.324 72 E HA -0.253 4.113 4.350 0.026 0.000 0.205 72 E C 1.906 178.526 176.600 0.034 0.000 1.031 72 E CA 1.182 57.636 56.400 0.090 0.000 0.836 72 E CB -0.406 29.313 29.700 0.032 0.000 0.742 72 E HN 0.146 nan 8.360 nan 0.000 0.491 73 V N 0.256 120.164 119.914 -0.011 0.000 2.469 73 V HA -0.278 3.857 4.120 0.026 0.000 0.251 73 V C 1.483 177.440 176.094 -0.227 0.000 1.064 73 V CA 1.762 63.947 62.300 -0.191 0.000 1.066 73 V CB -0.387 31.235 31.823 -0.335 0.000 0.667 73 V HN 0.312 nan 8.190 nan 0.000 0.461 74 Y N 0.311 120.633 120.300 0.037 0.000 2.352 74 Y HA -0.054 4.512 4.550 0.026 0.000 0.292 74 Y C 2.416 178.318 175.900 0.003 0.000 1.136 74 Y CA 1.272 59.400 58.100 0.046 0.000 1.227 74 Y CB -0.690 37.808 38.460 0.064 0.000 0.991 74 Y HN 0.332 nan 8.280 nan 0.000 0.545 75 A N -0.017 122.861 122.820 0.096 0.000 1.898 75 A HA -0.043 4.293 4.320 0.026 0.000 0.214 75 A C 2.108 179.658 177.584 -0.058 0.000 1.183 75 A CA 0.977 53.030 52.037 0.028 0.000 0.622 75 A CB -0.894 18.114 19.000 0.014 0.000 0.824 75 A HN 0.441 nan 8.150 nan 0.000 0.444 76 L N -0.430 120.706 121.223 -0.144 0.000 2.083 76 L HA -0.150 4.206 4.340 0.026 0.000 0.209 76 L C 2.408 179.148 176.870 -0.217 0.000 1.083 76 L CA 0.872 55.533 54.840 -0.299 0.000 0.752 76 L CB -0.590 41.210 42.059 -0.431 0.000 0.899 76 L HN 0.337 nan 8.230 nan 0.000 0.433 77 L N 0.026 121.168 121.223 -0.134 0.000 2.141 77 L HA -0.164 4.192 4.340 0.026 0.000 0.209 77 L C 2.646 179.529 176.870 0.022 0.000 1.094 77 L CA 1.308 56.110 54.840 -0.063 0.000 0.763 77 L CB -0.414 41.619 42.059 -0.044 0.000 0.908 77 L HN 0.463 nan 8.230 nan 0.000 0.437 78 E N -0.683 119.535 120.200 0.031 0.000 2.318 78 E HA -0.081 4.284 4.350 0.026 0.000 0.193 78 E C 1.592 178.227 176.600 0.058 0.000 0.998 78 E CA 1.071 57.504 56.400 0.055 0.000 0.859 78 E CB 0.149 29.884 29.700 0.058 0.000 0.812 78 E HN 0.395 nan 8.360 nan 0.000 0.492 79 S N -0.820 114.901 115.700 0.035 0.000 2.787 79 S HA 0.201 4.687 4.470 0.026 0.000 0.255 79 S C 0.157 174.795 174.600 0.063 0.000 1.051 79 S CA -0.667 57.566 58.200 0.055 0.000 1.124 79 S CB 0.401 63.617 63.200 0.027 0.000 1.104 79 S HN 0.012 nan 8.310 nan 0.000 0.623 80 E N 2.326 122.518 120.200 -0.014 0.000 2.281 80 E HA 0.423 4.789 4.350 0.026 0.000 0.262 80 E C -2.967 173.490 176.600 -0.238 0.000 0.933 80 E CA -2.500 53.841 56.400 -0.099 0.000 0.809 80 E CB 1.033 30.501 29.700 -0.387 0.000 1.242 80 E HN -0.004 nan 8.360 nan 0.000 0.418 81 P HA 0.138 nan 4.420 nan 0.000 0.237 81 P C -0.560 176.259 177.300 -0.801 0.000 1.788 81 P CA 0.063 62.387 63.100 -1.293 0.000 1.061 81 P CB -0.069 31.105 31.700 -0.878 0.000 1.967 82 V N 3.201 122.760 119.914 -0.592 0.000 2.686 82 V HA 0.387 4.522 4.120 0.026 0.000 0.306 82 V C 0.299 176.286 176.094 -0.177 0.000 1.065 82 V CA -0.855 61.250 62.300 -0.324 0.000 0.894 82 V CB 2.671 34.324 31.823 -0.283 0.000 1.004 82 V HN 0.256 nan 8.190 nan 0.000 0.424 83 V N 2.991 122.846 119.914 -0.097 0.000 2.914 83 V HA 0.967 5.103 4.120 0.026 0.000 0.314 83 V C -0.639 175.461 176.094 0.009 0.000 1.084 83 V CA -1.001 61.329 62.300 0.050 0.000 0.963 83 V CB 2.122 34.086 31.823 0.235 0.000 1.025 83 V HN 0.996 nan 8.190 nan 0.000 0.432 84 R N 2.109 122.631 120.500 0.037 0.000 2.923 84 R HA 0.846 5.201 4.340 0.026 0.000 0.252 84 R C -3.116 173.285 176.300 0.169 0.000 1.130 84 R CA -2.478 53.620 56.100 -0.003 0.000 1.043 84 R CB -0.509 29.706 30.300 -0.141 0.000 1.205 84 R HN 0.465 nan 8.270 nan 0.000 0.495 85 P HA -0.055 nan 4.420 nan 0.000 0.261 85 P C 0.354 177.840 177.300 0.310 0.000 1.183 85 P CA -0.090 63.171 63.100 0.267 0.000 0.761 85 P CB 0.395 32.250 31.700 0.258 0.000 0.785 86 L N 4.640 125.989 121.223 0.209 0.000 2.079 86 L HA -0.180 4.175 4.340 0.026 0.000 0.210 86 L C 1.176 178.154 176.870 0.180 0.000 1.081 86 L CA 1.936 56.901 54.840 0.209 0.000 0.752 86 L CB -0.783 41.369 42.059 0.155 0.000 0.896 86 L HN 0.334 nan 8.230 nan 0.000 0.433 87 N N -1.750 117.014 118.700 0.107 0.000 2.389 87 N HA -0.032 4.723 4.740 0.026 0.000 0.237 87 N C -0.443 175.059 175.510 -0.014 0.000 1.148 87 N CA -0.314 52.763 53.050 0.046 0.000 0.854 87 N CB -0.839 37.638 38.487 -0.015 0.000 1.115 87 N HN 0.318 nan 8.380 nan 0.000 0.492 88 Y N 1.688 122.056 120.300 0.113 0.000 2.357 88 Y HA 0.210 4.775 4.550 0.026 0.000 0.340 88 Y C -1.404 174.541 175.900 0.076 0.000 1.260 88 Y CA -1.357 56.808 58.100 0.108 0.000 1.425 88 Y CB 0.217 38.776 38.460 0.166 0.000 1.326 88 Y HN 0.097 nan 8.280 nan 0.000 0.580 89 P HA 0.098 nan 4.420 nan 0.000 0.272 89 P C -2.641 174.731 177.300 0.119 0.000 1.240 89 P CA -1.298 61.879 63.100 0.128 0.000 0.791 89 P CB 0.120 31.875 31.700 0.092 0.000 0.978 90 P HA 0.042 nan 4.420 nan 0.000 0.267 90 P C 1.026 178.359 177.300 0.056 0.000 1.201 90 P CA 1.314 64.457 63.100 0.072 0.000 0.775 90 P CB -0.242 31.490 31.700 0.054 0.000 0.854 91 G N 0.314 109.144 108.800 0.050 0.000 2.179 91 G HA2 -0.224 3.752 3.960 0.026 0.000 0.260 91 G HA3 -0.224 3.752 3.960 0.026 0.000 0.260 91 G C 0.283 175.194 174.900 0.019 0.000 0.977 91 G CA 0.215 45.332 45.100 0.028 0.000 0.641 91 G HN 0.631 nan 8.290 nan 0.000 0.533 92 T N 2.919 117.498 114.554 0.043 0.000 2.851 92 T HA 0.483 4.849 4.350 0.026 0.000 0.298 92 T C -1.617 173.128 174.700 0.074 0.000 0.977 92 T CA -0.421 61.688 62.100 0.015 0.000 1.126 92 T CB 1.509 70.421 68.868 0.072 0.000 0.916 92 T HN 0.130 nan 8.240 nan 0.000 0.529 93 P HA 0.386 nan 4.420 nan 0.000 0.269 93 P C 0.673 178.099 177.300 0.209 0.000 1.217 93 P CA 0.577 63.789 63.100 0.187 0.000 0.783 93 P CB 0.164 32.067 31.700 0.339 0.000 0.898 94 G N 0.991 109.880 108.800 0.149 0.000 2.796 94 G HA2 -0.175 3.801 3.960 0.026 0.000 0.226 94 G HA3 -0.175 3.801 3.960 0.026 0.000 0.226 94 G C -1.153 173.803 174.900 0.092 0.000 1.381 94 G CA -0.593 44.571 45.100 0.106 0.000 0.867 94 G HN 0.604 nan 8.290 nan 0.000 0.552 95 K N -0.511 119.933 120.400 0.074 0.000 2.267 95 K HA 0.634 4.969 4.320 0.026 0.000 0.246 95 K C 1.084 177.740 176.600 0.093 0.000 0.954 95 K CA -0.318 55.977 56.287 0.013 0.000 0.824 95 K CB 1.971 34.385 32.500 -0.144 0.000 1.167 95 K HN 0.837 nan 8.250 nan 0.000 0.431 96 G N 1.362 110.250 108.800 0.147 0.000 3.042 96 G HA2 0.198 4.173 3.960 0.026 0.000 0.212 96 G HA3 0.198 4.173 3.960 0.026 0.000 0.212 96 G C -0.302 174.828 174.900 0.382 0.000 1.166 96 G CA 0.166 45.428 45.100 0.271 0.000 0.767 96 G HN 0.506 nan 8.290 nan 0.000 0.546 97 F N -3.755 116.336 119.950 0.234 0.000 2.713 97 F HA 0.772 5.313 4.527 0.023 0.000 0.311 97 F C -2.039 173.998 175.800 0.394 0.000 1.141 97 F CA -2.602 55.563 58.000 0.276 0.000 0.939 97 F CB 1.284 40.372 39.000 0.147 0.000 1.325 97 F HN -0.057 nan 8.300 nan 0.000 0.453 98 W N 2.443 123.968 121.300 0.374 0.000 3.217 98 W HA 0.579 5.248 4.660 0.015 0.000 0.323 98 W C -1.699 175.014 176.519 0.323 0.000 1.216 98 W CA -1.014 56.462 57.345 0.217 0.000 1.194 98 W CB 2.732 32.284 29.460 0.154 0.000 1.397 98 W HN 0.704 nan 8.180 nan 0.000 0.537 99 R N 4.562 125.111 120.500 0.082 0.000 2.265 99 R HA 0.524 4.879 4.340 0.026 0.000 0.328 99 R C -0.500 175.966 176.300 0.277 0.000 0.969 99 R CA -0.764 55.446 56.100 0.184 0.000 0.832 99 R CB 1.632 31.963 30.300 0.052 0.000 1.139 99 R HN 0.285 nan 8.270 nan 0.000 0.457 100 L N 2.201 123.641 121.223 0.360 0.000 2.322 100 L HA 0.419 4.774 4.340 0.026 0.000 0.279 100 L C -0.068 176.938 176.870 0.226 0.000 1.036 100 L CA -0.752 54.286 54.840 0.331 0.000 0.807 100 L CB 1.648 43.893 42.059 0.311 0.000 1.226 100 L HN 0.445 nan 8.230 nan 0.000 0.433 101 E N 2.280 122.592 120.200 0.186 0.000 2.199 101 E HA 0.610 4.976 4.350 0.026 0.000 0.265 101 E C -1.614 175.063 176.600 0.129 0.000 0.882 101 E CA -0.422 56.063 56.400 0.142 0.000 0.759 101 E CB 2.130 31.895 29.700 0.107 0.000 1.148 101 E HN 0.228 nan 8.360 nan 0.000 0.412 102 V N 4.070 124.061 119.914 0.128 0.000 2.737 102 V HA 0.580 4.716 4.120 0.026 0.000 0.298 102 V C 0.263 176.420 176.094 0.104 0.000 1.163 102 V CA 0.419 62.784 62.300 0.109 0.000 0.925 102 V CB 1.371 33.262 31.823 0.113 0.000 1.037 102 V HN 0.919 nan 8.190 nan 0.000 0.433 103 G N 4.418 113.266 108.800 0.079 0.000 2.221 103 G HA2 0.064 4.039 3.960 0.026 0.000 0.265 103 G HA3 0.064 4.039 3.960 0.026 0.000 0.265 103 G C 1.579 176.524 174.900 0.074 0.000 1.041 103 G CA 1.149 46.292 45.100 0.072 0.000 0.807 103 G HN 2.659 nan 8.290 nan 0.000 0.502 104 G N -1.570 107.272 108.800 0.070 0.000 2.234 104 G HA2 -0.274 3.701 3.960 0.026 0.000 0.260 104 G HA3 -0.274 3.701 3.960 0.026 0.000 0.260 104 G C 0.233 175.175 174.900 0.070 0.000 0.987 104 G CA 1.144 46.281 45.100 0.060 0.000 0.625 104 G HN 1.001 nan 8.290 nan 0.000 0.532 105 E N 0.618 120.880 120.200 0.104 0.000 2.248 105 E HA 0.573 4.939 4.350 0.026 0.000 0.272 105 E C 0.143 176.829 176.600 0.144 0.000 1.008 105 E CA 0.076 56.553 56.400 0.129 0.000 0.856 105 E CB 1.396 31.236 29.700 0.232 0.000 1.120 105 E HN 0.456 nan 8.360 nan 0.000 0.397 106 S N 1.680 117.450 115.700 0.116 0.000 2.532 106 S HA 0.645 5.131 4.470 0.026 0.000 0.301 106 S C -0.938 173.781 174.600 0.197 0.000 1.083 106 S CA -0.952 57.328 58.200 0.133 0.000 1.025 106 S CB 1.343 64.583 63.200 0.067 0.000 1.056 106 S HN 0.323 nan 8.310 nan 0.000 0.494 107 L N 2.636 124.008 121.223 0.248 0.000 2.406 107 L HA 0.667 5.023 4.340 0.026 0.000 0.272 107 L C -1.460 175.583 176.870 0.289 0.000 0.980 107 L CA -0.899 54.127 54.840 0.310 0.000 0.831 107 L CB 1.691 43.983 42.059 0.389 0.000 1.253 107 L HN 0.830 nan 8.230 nan 0.000 0.406 108 L N 5.553 126.915 121.223 0.232 0.000 2.260 108 L HA 0.513 4.868 4.340 0.026 0.000 0.289 108 L C -1.207 175.843 176.870 0.301 0.000 1.057 108 L CA 0.178 55.163 54.840 0.242 0.000 0.811 108 L CB 0.637 42.760 42.059 0.107 0.000 1.184 108 L HN 0.616 nan 8.230 nan 0.000 0.429 109 F N 6.033 126.152 119.950 0.282 0.000 2.421 109 F HA 0.758 5.301 4.527 0.026 0.000 0.337 109 F C -0.892 175.075 175.800 0.278 0.000 1.105 109 F CA -0.451 57.708 58.000 0.265 0.000 1.049 109 F CB 1.401 40.566 39.000 0.274 0.000 1.139 109 F HN 0.234 nan 8.300 nan 0.000 0.479 110 V N 5.852 125.301 119.914 -0.775 0.000 2.668 110 V HA 0.319 4.455 4.120 0.026 0.000 0.304 110 V C -0.915 174.800 176.094 -0.633 0.000 1.071 110 V CA -0.847 61.204 62.300 -0.415 0.000 0.894 110 V CB 1.492 33.224 31.823 -0.151 0.000 1.008 110 V HN 0.816 nan 8.190 nan 0.000 0.425 111 Q N 2.578 122.243 119.800 -0.226 0.000 2.274 111 Q HA 0.840 5.195 4.340 0.026 0.000 0.260 111 Q C -1.875 174.131 176.000 0.011 0.000 0.974 111 Q CA -0.409 55.358 55.803 -0.059 0.000 0.876 111 Q CB 2.531 31.387 28.738 0.196 0.000 1.297 111 Q HN 0.613 nan 8.270 nan 0.000 0.446 112 V N 4.087 124.000 119.914 -0.002 0.000 3.007 112 V HA 0.561 4.697 4.120 0.026 0.000 0.311 112 V C -1.303 174.795 176.094 0.006 0.000 1.120 112 V CA -0.847 61.448 62.300 -0.009 0.000 0.980 112 V CB 2.418 34.200 31.823 -0.069 0.000 1.033 112 V HN 0.993 nan 8.190 nan 0.000 0.429 113 M N 3.681 123.268 119.600 -0.022 0.000 2.268 113 M HA 0.760 5.255 4.480 0.026 0.000 0.344 113 M C 0.318 176.577 176.300 -0.068 0.000 1.106 113 M CA 0.132 55.418 55.300 -0.024 0.000 1.010 113 M CB 1.555 34.118 32.600 -0.062 0.000 1.649 113 M HN 0.797 nan 8.290 nan 0.000 0.443 114 G N 3.102 111.860 108.800 -0.070 0.000 2.634 114 G HA2 0.313 4.289 3.960 0.026 0.000 0.255 114 G HA3 0.313 4.289 3.960 0.026 0.000 0.255 114 G C 0.080 174.939 174.900 -0.068 0.000 1.205 114 G CA -0.486 44.573 45.100 -0.069 0.000 0.884 114 G HN 0.904 nan 8.290 nan 0.000 0.549 115 R N -0.784 119.684 120.500 -0.053 0.000 2.369 115 R HA 0.155 4.511 4.340 0.026 0.000 0.210 115 R C 0.286 176.540 176.300 -0.076 0.000 0.881 115 R CA -0.478 55.588 56.100 -0.056 0.000 1.031 115 R CB 0.298 30.572 30.300 -0.044 0.000 1.184 115 R HN 0.295 nan 8.270 nan 0.000 0.581 116 I N 2.402 122.896 120.570 -0.127 0.000 2.598 116 I HA -0.063 4.123 4.170 0.026 0.000 0.284 116 I C 0.316 176.313 176.117 -0.200 0.000 1.140 116 I CA 0.414 61.530 61.300 -0.306 0.000 1.420 116 I CB -0.683 37.039 38.000 -0.463 0.000 1.387 116 I HN 0.231 nan 8.210 nan 0.000 0.553 117 F N 2.698 122.659 119.950 0.018 0.000 3.006 117 F HA -0.296 4.246 4.527 0.026 0.000 0.289 117 F C 0.527 176.343 175.800 0.027 0.000 0.772 117 F CA 0.543 58.561 58.000 0.030 0.000 1.162 117 F CB -1.990 37.037 39.000 0.045 0.000 1.382 117 F HN 0.466 nan 8.300 nan 0.000 0.406 118 M N -1.485 118.192 119.600 0.129 0.000 2.812 118 M HA 0.437 4.933 4.480 0.026 0.000 0.285 118 M C -0.071 176.250 176.300 0.035 0.000 1.216 118 M CA -1.090 54.250 55.300 0.066 0.000 0.749 118 M CB 0.979 33.575 32.600 -0.005 0.000 1.756 118 M HN -0.331 nan 8.290 nan 0.000 0.439 119 D N 1.494 121.903 120.400 0.015 0.000 2.362 119 D HA 0.296 4.952 4.640 0.026 0.000 0.242 119 D C -2.298 173.989 176.300 -0.021 0.000 1.132 119 D CA -0.806 53.200 54.000 0.010 0.000 0.907 119 D CB 0.103 40.918 40.800 0.025 0.000 1.195 119 D HN 0.137 nan 8.370 nan 0.000 0.429 120 P HA 0.250 nan 4.420 nan 0.000 0.271 120 P C -0.432 176.837 177.300 -0.051 0.000 1.220 120 P CA 0.076 63.160 63.100 -0.027 0.000 0.768 120 P CB 0.680 32.373 31.700 -0.011 0.000 0.848 121 L N 1.227 122.407 121.223 -0.072 0.000 2.503 121 L HA 0.435 4.791 4.340 0.026 0.000 0.248 121 L C -0.242 176.591 176.870 -0.061 0.000 1.126 121 L CA -1.142 53.634 54.840 -0.107 0.000 0.929 121 L CB 1.356 43.276 42.059 -0.232 0.000 1.544 121 L HN 0.149 nan 8.230 nan 0.000 0.404 122 D N 0.484 120.853 120.400 -0.051 0.000 2.357 122 D HA 0.069 4.724 4.640 0.026 0.000 0.242 122 D C -0.585 175.711 176.300 -0.006 0.000 1.153 122 D CA 0.017 54.010 54.000 -0.013 0.000 0.918 122 D CB 0.598 41.405 40.800 0.012 0.000 1.181 122 D HN 0.346 nan 8.370 nan 0.000 0.435 123 D N 0.967 121.378 120.400 0.018 0.000 2.412 123 D HA 0.003 4.658 4.640 0.026 0.000 0.257 123 D C -1.799 174.543 176.300 0.070 0.000 1.217 123 D CA -1.305 52.729 54.000 0.057 0.000 0.897 123 D CB 1.065 41.896 40.800 0.052 0.000 1.132 123 D HN -0.028 nan 8.370 nan 0.000 0.493 124 P HA -0.103 nan 4.420 nan 0.000 0.216 124 P C 1.235 178.488 177.300 -0.079 0.000 1.153 124 P CA 0.939 64.003 63.100 -0.061 0.000 0.848 124 P CB -0.011 31.575 31.700 -0.189 0.000 0.787 125 F N 0.140 120.036 119.950 -0.090 0.000 2.069 125 F HA -0.134 4.410 4.527 0.027 0.000 0.298 125 F C 2.479 178.291 175.800 0.021 0.000 1.113 125 F CA 1.527 59.450 58.000 -0.129 0.000 1.214 125 F CB -1.079 37.629 39.000 -0.486 0.000 0.978 125 F HN -0.224 nan 8.300 nan 0.000 0.474 126 R N -0.019 120.597 120.500 0.193 0.000 2.148 126 R HA 0.031 4.387 4.340 0.026 0.000 0.223 126 R C 2.338 178.698 176.300 0.099 0.000 1.088 126 R CA 0.829 57.015 56.100 0.143 0.000 0.985 126 R CB -0.641 29.710 30.300 0.086 0.000 0.880 126 R HN 0.291 nan 8.270 nan 0.000 0.451 127 A N 1.198 124.063 122.820 0.075 0.000 1.930 127 A HA -0.124 4.211 4.320 0.026 0.000 0.217 127 A C 1.963 179.569 177.584 0.037 0.000 1.175 127 A CA 1.000 53.067 52.037 0.050 0.000 0.627 127 A CB -0.242 18.783 19.000 0.042 0.000 0.815 127 A HN 0.074 nan 8.150 nan 0.000 0.443 128 L N 0.354 121.602 121.223 0.042 0.000 2.056 128 L HA -0.138 4.218 4.340 0.026 0.000 0.207 128 L C 1.914 178.804 176.870 0.033 0.000 1.078 128 L CA 1.884 56.737 54.840 0.022 0.000 0.749 128 L CB -1.223 40.850 42.059 0.024 0.000 0.901 128 L HN 0.372 nan 8.230 nan 0.000 0.433 129 D N -0.615 119.848 120.400 0.105 0.000 2.116 129 D HA -0.201 4.454 4.640 0.026 0.000 0.193 129 D C 2.301 178.609 176.300 0.014 0.000 0.998 129 D CA 1.155 55.199 54.000 0.074 0.000 0.836 129 D CB -0.017 40.869 40.800 0.143 0.000 0.951 129 D HN 0.324 nan 8.370 nan 0.000 0.449 130 R N 0.001 120.512 120.500 0.018 0.000 2.070 130 R HA -0.110 4.245 4.340 0.026 0.000 0.233 130 R C 2.388 178.656 176.300 -0.054 0.000 1.137 130 R CA 0.569 56.664 56.100 -0.009 0.000 0.945 130 R CB -0.649 29.655 30.300 0.008 0.000 0.845 130 R HN 0.133 nan 8.270 nan 0.000 0.430 131 L N 1.228 122.405 121.223 -0.076 0.000 1.971 131 L HA -0.185 4.171 4.340 0.026 0.000 0.215 131 L C 1.930 178.689 176.870 -0.185 0.000 1.072 131 L CA 1.763 56.497 54.840 -0.177 0.000 0.758 131 L CB -0.668 41.271 42.059 -0.199 0.000 0.889 131 L HN 0.070 nan 8.230 nan 0.000 0.433 132 L N -0.224 120.921 121.223 -0.130 0.000 2.349 132 L HA -0.191 4.165 4.340 0.026 0.000 0.220 132 L C 2.466 179.275 176.870 -0.102 0.000 1.130 132 L CA 1.479 56.248 54.840 -0.118 0.000 0.791 132 L CB -0.964 41.039 42.059 -0.094 0.000 0.918 132 L HN 0.454 nan 8.230 nan 0.000 0.444 133 E N -0.891 119.257 120.200 -0.087 0.000 2.122 133 E HA -0.129 4.236 4.350 0.026 0.000 0.190 133 E C 1.905 178.459 176.600 -0.076 0.000 0.977 133 E CA 0.899 57.257 56.400 -0.069 0.000 0.820 133 E CB 0.098 29.769 29.700 -0.047 0.000 0.770 133 E HN 0.632 nan 8.360 nan 0.000 0.462 134 E N 0.735 120.877 120.200 -0.096 0.000 2.250 134 E HA -0.011 4.355 4.350 0.026 0.000 0.192 134 E C 0.207 176.734 176.600 -0.120 0.000 0.986 134 E CA 0.588 56.931 56.400 -0.095 0.000 0.849 134 E CB 0.167 29.815 29.700 -0.087 0.000 0.797 134 E HN 0.008 nan 8.360 nan 0.000 0.482 135 E N 1.918 122.010 120.200 -0.180 0.000 2.102 135 E HA 0.284 4.649 4.350 0.026 0.000 0.263 135 E C -0.534 175.991 176.600 -0.125 0.000 0.894 135 E CA -0.416 55.876 56.400 -0.179 0.000 0.746 135 E CB 1.469 30.962 29.700 -0.344 0.000 1.129 135 E HN 0.008 nan 8.360 nan 0.000 0.416 136 K N 1.034 121.384 120.400 -0.084 0.000 2.098 136 K HA 0.842 5.177 4.320 0.026 0.000 0.258 136 K C -0.246 176.317 176.600 -0.062 0.000 0.973 136 K CA -0.830 55.411 56.287 -0.076 0.000 0.898 136 K CB 2.115 34.574 32.500 -0.068 0.000 1.057 136 K HN 0.549 nan 8.250 nan 0.000 0.447 137 A N 0.909 123.681 122.820 -0.079 0.000 2.586 137 A HA 0.326 4.662 4.320 0.026 0.000 0.290 137 A C -0.156 177.326 177.584 -0.170 0.000 1.086 137 A CA -0.552 51.438 52.037 -0.077 0.000 0.665 137 A CB 0.692 19.681 19.000 -0.018 0.000 1.279 137 A HN 0.569 nan 8.150 nan 0.000 0.423 138 D N -0.696 119.562 120.400 -0.237 0.000 2.117 138 D HA 0.035 4.690 4.640 0.026 0.000 0.198 138 D C -0.363 175.392 176.300 -0.908 0.000 0.982 138 D CA 2.299 55.956 54.000 -0.572 0.000 0.828 138 D CB -0.071 40.364 40.800 -0.610 0.000 0.967 138 D HN 0.459 nan 8.370 nan 0.000 0.464 139 Y N -1.208 119.043 120.300 -0.082 0.000 2.545 139 Y HA 0.478 5.040 4.550 0.020 0.000 0.348 139 Y C -0.308 175.504 175.900 -0.147 0.000 1.002 139 Y CA -1.089 56.871 58.100 -0.233 0.000 1.039 139 Y CB 2.183 40.432 38.460 -0.351 0.000 1.271 139 Y HN -0.438 nan 8.280 nan 0.000 0.467 140 V N 3.923 123.801 119.914 -0.059 0.000 2.443 140 V HA 0.377 4.513 4.120 0.026 0.000 0.293 140 V C -1.216 174.881 176.094 0.005 0.000 1.021 140 V CA -0.609 61.684 62.300 -0.012 0.000 0.848 140 V CB 1.660 33.449 31.823 -0.058 0.000 0.998 140 V HN 0.552 nan 8.190 nan 0.000 0.424 141 L N 7.168 128.456 121.223 0.108 0.000 2.287 141 L HA 0.741 5.097 4.340 0.026 0.000 0.287 141 L C -0.547 176.261 176.870 -0.104 0.000 1.022 141 L CA 0.026 54.943 54.840 0.128 0.000 0.814 141 L CB 1.728 44.007 42.059 0.366 0.000 1.217 141 L HN 0.422 nan 8.230 nan 0.000 0.420 142 V N 5.021 124.856 119.914 -0.132 0.000 2.384 142 V HA 0.435 4.571 4.120 0.026 0.000 0.287 142 V C -0.135 175.824 176.094 -0.225 0.000 1.020 142 V CA -0.697 61.459 62.300 -0.241 0.000 0.850 142 V CB 1.439 33.176 31.823 -0.143 0.000 0.987 142 V HN 0.804 nan 8.190 nan 0.000 0.436 143 E N 4.039 124.058 120.200 -0.302 0.000 2.174 143 E HA 0.516 4.881 4.350 0.026 0.000 0.282 143 E C -1.480 175.092 176.600 -0.046 0.000 0.992 143 E CA -0.497 55.832 56.400 -0.118 0.000 0.803 143 E CB 1.837 31.619 29.700 0.136 0.000 1.090 143 E HN 0.484 nan 8.360 nan 0.000 0.396 144 V N 5.750 125.654 119.914 -0.018 0.000 2.311 144 V HA 0.088 4.224 4.120 0.026 0.000 0.275 144 V C -0.021 176.112 176.094 0.065 0.000 1.022 144 V CA -0.637 61.666 62.300 0.004 0.000 0.830 144 V CB 0.925 32.736 31.823 -0.020 0.000 1.012 144 V HN 0.683 nan 8.190 nan 0.000 0.452 145 H N 5.078 124.139 119.070 -0.015 0.000 2.908 145 H HA 0.676 5.248 4.556 0.026 0.000 0.269 145 H C -0.155 175.113 175.328 -0.100 0.000 1.303 145 H CA 0.254 56.296 56.048 -0.010 0.000 1.341 145 H CB 0.817 30.578 29.762 -0.002 0.000 1.519 145 H HN 0.788 nan 8.280 nan 0.000 0.505 146 A N 3.558 126.267 122.820 -0.185 0.000 2.569 146 A HA 0.261 4.597 4.320 0.026 0.000 0.290 146 A C 0.560 178.158 177.584 0.023 0.000 1.136 146 A CA -0.708 51.243 52.037 -0.142 0.000 0.710 146 A CB 1.687 20.661 19.000 -0.044 0.000 1.303 146 A HN 0.611 nan 8.150 nan 0.000 0.413 147 E N 0.266 120.533 120.200 0.112 0.000 2.127 147 E HA 0.329 4.694 4.350 0.026 0.000 0.191 147 E C 0.763 177.492 176.600 0.215 0.000 0.964 147 E CA 1.111 57.665 56.400 0.257 0.000 0.832 147 E CB 0.149 30.055 29.700 0.343 0.000 0.790 147 E HN 0.940 nan 8.360 nan 0.000 0.465 148 A N 0.644 123.578 122.820 0.189 0.000 2.354 148 A HA 0.309 4.644 4.320 0.026 0.000 0.281 148 A C 1.189 178.840 177.584 0.112 0.000 1.174 148 A CA 0.253 52.390 52.037 0.166 0.000 0.828 148 A CB 0.240 19.276 19.000 0.059 0.000 1.099 148 A HN 0.376 nan 8.150 nan 0.000 0.516 149 T N 0.390 115.016 114.554 0.120 0.000 2.788 149 T HA -0.213 4.152 4.350 0.026 0.000 0.268 149 T C 1.938 176.703 174.700 0.108 0.000 1.044 149 T CA 1.936 64.105 62.100 0.116 0.000 1.139 149 T CB -0.701 68.232 68.868 0.109 0.000 0.867 149 T HN 1.032 nan 8.240 nan 0.000 0.454 150 S N 1.657 117.409 115.700 0.087 0.000 2.382 150 S HA -0.153 4.333 4.470 0.026 0.000 0.228 150 S C 2.100 176.747 174.600 0.078 0.000 1.027 150 S CA 1.239 59.481 58.200 0.069 0.000 0.991 150 S CB -0.598 62.627 63.200 0.042 0.000 0.823 150 S HN 0.715 nan 8.310 nan 0.000 0.469 151 E N 1.459 121.700 120.200 0.068 0.000 2.072 151 E HA -0.125 4.240 4.350 0.026 0.000 0.191 151 E C 2.062 178.706 176.600 0.072 0.000 0.985 151 E CA 0.983 57.436 56.400 0.088 0.000 0.801 151 E CB -0.079 29.646 29.700 0.041 0.000 0.750 151 E HN 0.577 nan 8.360 nan 0.000 0.452 152 K N -0.117 120.326 120.400 0.072 0.000 2.057 152 K HA -0.120 4.216 4.320 0.026 0.000 0.207 152 K C 2.224 178.863 176.600 0.064 0.000 1.049 152 K CA 1.687 58.030 56.287 0.094 0.000 0.931 152 K CB -0.102 32.501 32.500 0.171 0.000 0.714 152 K HN 0.241 nan 8.250 nan 0.000 0.440 153 M N 0.194 119.823 119.600 0.049 0.000 2.175 153 M HA -0.117 4.378 4.480 0.026 0.000 0.264 153 M C 2.420 178.766 176.300 0.078 0.000 1.063 153 M CA 1.348 56.606 55.300 -0.070 0.000 1.119 153 M CB -0.316 32.307 32.600 0.037 0.000 1.377 153 M HN 0.201 nan 8.290 nan 0.000 0.415 154 A N 0.842 123.753 122.820 0.151 0.000 1.858 154 A HA -0.151 4.184 4.320 0.026 0.000 0.216 154 A C 2.104 179.885 177.584 0.328 0.000 1.190 154 A CA 1.502 53.700 52.037 0.268 0.000 0.617 154 A CB -1.012 18.186 19.000 0.331 0.000 0.827 154 A HN 0.435 nan 8.150 nan 0.000 0.443 155 L N -0.770 120.508 121.223 0.092 0.000 2.042 155 L HA -0.232 4.124 4.340 0.026 0.000 0.210 155 L C 3.112 179.982 176.870 -0.001 0.000 1.076 155 L CA 1.154 55.897 54.840 -0.163 0.000 0.749 155 L CB -0.524 41.304 42.059 -0.384 0.000 0.893 155 L HN 0.462 nan 8.230 nan 0.000 0.432 156 A N -0.975 121.799 122.820 -0.076 0.000 1.877 156 A HA -0.233 4.103 4.320 0.026 0.000 0.216 156 A C 2.171 179.661 177.584 -0.157 0.000 1.186 156 A CA 1.475 53.403 52.037 -0.182 0.000 0.620 156 A CB -0.807 17.862 19.000 -0.552 0.000 0.822 156 A HN 0.424 nan 8.150 nan 0.000 0.443 157 H N -2.704 116.333 119.070 -0.055 0.000 2.353 157 H HA -0.156 4.416 4.556 0.027 0.000 0.300 157 H C 2.012 177.386 175.328 0.076 0.000 1.090 157 H CA 2.038 58.083 56.048 -0.005 0.000 1.327 157 H CB -0.463 29.304 29.762 0.008 0.000 1.383 157 H HN 0.661 nan 8.280 nan 0.000 0.508 158 Y N 0.952 121.342 120.300 0.150 0.000 2.256 158 Y HA -0.165 4.400 4.550 0.026 0.000 0.288 158 Y C 1.875 177.811 175.900 0.059 0.000 1.155 158 Y CA 0.824 59.008 58.100 0.140 0.000 1.203 158 Y CB -0.113 38.517 38.460 0.283 0.000 0.980 158 Y HN 0.024 nan 8.280 nan 0.000 0.530 159 L N 0.314 121.558 121.223 0.036 0.000 2.592 159 L HA 0.064 4.419 4.340 0.026 0.000 0.227 159 L C 0.018 176.840 176.870 -0.079 0.000 1.127 159 L CA 0.411 55.210 54.840 -0.068 0.000 0.884 159 L CB -1.152 40.888 42.059 -0.033 0.000 1.065 159 L HN 0.052 nan 8.230 nan 0.000 0.457 160 D N 0.052 120.416 120.400 -0.060 0.000 2.450 160 D HA 0.325 4.980 4.640 0.026 0.000 0.247 160 D C 1.421 177.687 176.300 -0.057 0.000 1.162 160 D CA 1.328 55.297 54.000 -0.052 0.000 0.879 160 D CB 0.716 41.501 40.800 -0.026 0.000 1.163 160 D HN 0.336 nan 8.370 nan 0.000 0.472 161 G N 4.161 112.932 108.800 -0.048 0.000 2.217 161 G HA2 -0.324 3.652 3.960 0.026 0.000 0.246 161 G HA3 -0.324 3.652 3.960 0.026 0.000 0.246 161 G C 1.337 176.197 174.900 -0.067 0.000 0.990 161 G CA 0.497 45.568 45.100 -0.049 0.000 0.627 161 G HN 0.566 nan 8.290 nan 0.000 0.522 162 R N 0.167 120.618 120.500 -0.083 0.000 2.164 162 R HA 0.578 4.934 4.340 0.026 0.000 0.198 162 R C 1.436 177.684 176.300 -0.087 0.000 1.028 162 R CA 0.795 56.839 56.100 -0.093 0.000 1.083 162 R CB 0.318 30.547 30.300 -0.118 0.000 1.026 162 R HN 0.530 nan 8.270 nan 0.000 0.514 163 A N 0.133 122.908 122.820 -0.076 0.000 2.295 163 A HA 0.366 4.701 4.320 0.026 0.000 0.318 163 A C 0.590 178.133 177.584 -0.069 0.000 1.134 163 A CA -0.453 51.542 52.037 -0.070 0.000 0.827 163 A CB 1.306 20.275 19.000 -0.052 0.000 1.136 163 A HN 0.145 nan 8.150 nan 0.000 0.493 164 S N 0.066 115.697 115.700 -0.116 0.000 2.446 164 S HA 0.418 4.904 4.470 0.026 0.000 0.225 164 S C 0.671 175.287 174.600 0.027 0.000 1.016 164 S CA 0.835 58.928 58.200 -0.178 0.000 0.943 164 S CB 0.007 62.785 63.200 -0.704 0.000 0.786 164 S HN 1.497 nan 8.310 nan 0.000 0.508 165 A N 0.558 123.427 122.820 0.081 0.000 2.577 165 A HA 0.642 4.978 4.320 0.026 0.000 0.297 165 A C -1.563 176.070 177.584 0.083 0.000 1.060 165 A CA -0.531 51.604 52.037 0.164 0.000 0.697 165 A CB 1.231 20.434 19.000 0.339 0.000 1.281 165 A HN 0.048 nan 8.150 nan 0.000 0.402 166 V N 2.663 122.626 119.914 0.080 0.000 2.443 166 V HA 0.514 4.650 4.120 0.026 0.000 0.293 166 V C -0.620 175.467 176.094 -0.012 0.000 1.021 166 V CA -0.195 62.139 62.300 0.058 0.000 0.848 166 V CB 1.174 33.086 31.823 0.148 0.000 0.998 166 V HN 0.731 nan 8.190 nan 0.000 0.424 167 L N 4.069 125.195 121.223 -0.163 0.000 2.346 167 L HA 0.830 5.186 4.340 0.026 0.000 0.276 167 L C 0.696 177.422 176.870 -0.240 0.000 1.006 167 L CA -0.457 54.193 54.840 -0.316 0.000 0.817 167 L CB 2.094 43.783 42.059 -0.616 0.000 1.272 167 L HN 0.722 nan 8.230 nan 0.000 0.421 168 G N 0.676 109.356 108.800 -0.201 0.000 2.412 168 G HA2 0.711 4.687 3.960 0.026 0.000 0.318 168 G HA3 0.711 4.687 3.960 0.026 0.000 0.318 168 G C -0.386 174.500 174.900 -0.023 0.000 1.146 168 G CA -0.105 44.948 45.100 -0.078 0.000 0.882 168 G HN 0.601 nan 8.290 nan 0.000 0.501 169 T N -2.970 111.610 114.554 0.044 0.000 2.696 169 T HA 0.562 4.928 4.350 0.026 0.000 0.291 169 T C 0.227 174.887 174.700 -0.067 0.000 1.095 169 T CA 0.245 62.402 62.100 0.095 0.000 1.026 169 T CB 1.893 70.960 68.868 0.331 0.000 1.390 169 T HN 1.465 nan 8.240 nan 0.000 0.513 170 H N -1.717 117.150 119.070 -0.339 0.000 4.633 170 H HA -0.192 4.379 4.556 0.026 0.000 0.089 170 H C 1.312 176.213 175.328 -0.712 0.000 0.609 170 H CA 2.381 58.021 56.048 -0.680 0.000 1.027 170 H CB -1.670 27.522 29.762 -0.950 0.000 0.426 170 H HN 0.675 nan 8.280 nan 0.000 0.776 171 T N -0.082 114.188 114.554 -0.474 0.000 2.962 171 T HA -0.064 4.302 4.350 0.026 0.000 0.270 171 T C 0.617 175.134 174.700 -0.305 0.000 1.088 171 T CA 1.576 63.447 62.100 -0.382 0.000 1.127 171 T CB -0.370 68.413 68.868 -0.143 0.000 0.883 171 T HN 0.784 nan 8.240 nan 0.000 0.493 172 H N -2.183 116.829 119.070 -0.097 0.000 3.641 172 H HA -0.123 4.448 4.556 0.026 0.000 0.193 172 H C -0.349 174.936 175.328 -0.072 0.000 1.013 172 H CA 0.413 56.407 56.048 -0.089 0.000 1.212 172 H CB -1.589 28.087 29.762 -0.143 0.000 1.089 172 H HN 0.215 nan 8.280 nan 0.000 0.339 173 V N 2.215 122.146 119.914 0.028 0.000 2.487 173 V HA 0.337 4.472 4.120 0.026 0.000 0.298 173 V C -1.959 174.117 176.094 -0.030 0.000 1.028 173 V CA -1.637 60.677 62.300 0.024 0.000 0.860 173 V CB 1.958 33.789 31.823 0.014 0.000 0.991 173 V HN -0.040 nan 8.190 nan 0.000 0.427 174 P HA 0.180 nan 4.420 nan 0.000 0.271 174 P C -0.225 177.046 177.300 -0.048 0.000 1.216 174 P CA 0.116 63.161 63.100 -0.091 0.000 0.771 174 P CB 0.820 32.409 31.700 -0.184 0.000 0.864 175 T N 0.672 115.204 114.554 -0.038 0.000 2.907 175 T HA 0.248 4.613 4.350 0.026 0.000 0.284 175 T C 0.508 175.197 174.700 -0.018 0.000 1.004 175 T CA -0.922 61.161 62.100 -0.028 0.000 1.063 175 T CB 0.811 69.657 68.868 -0.036 0.000 0.992 175 T HN 0.195 nan 8.240 nan 0.000 0.483 176 L N 3.441 124.662 121.223 -0.004 0.000 2.990 176 L HA 0.328 4.684 4.340 0.026 0.000 0.231 176 L C 0.016 176.894 176.870 0.013 0.000 1.341 176 L CA 0.045 54.889 54.840 0.006 0.000 1.208 176 L CB -1.230 40.835 42.059 0.009 0.000 1.571 176 L HN 0.952 nan 8.230 nan 0.000 0.453 177 D N -0.786 119.616 120.400 0.003 0.000 2.673 177 D HA 0.122 4.778 4.640 0.026 0.000 0.278 177 D C 0.365 176.674 176.300 0.017 0.000 1.393 177 D CA -0.303 53.712 54.000 0.026 0.000 0.805 177 D CB 0.163 40.996 40.800 0.057 0.000 1.110 177 D HN 0.171 nan 8.370 nan 0.000 0.476 178 A N 0.839 123.656 122.820 -0.005 0.000 2.522 178 A HA 0.517 4.853 4.320 0.026 0.000 0.256 178 A C 0.706 178.315 177.584 0.042 0.000 1.086 178 A CA 0.729 52.763 52.037 -0.006 0.000 0.763 178 A CB -0.216 18.787 19.000 0.004 0.000 1.024 178 A HN 0.538 nan 8.150 nan 0.000 0.502 179 T N -0.071 114.526 114.554 0.072 0.000 2.665 179 T HA 0.711 5.077 4.350 0.026 0.000 0.303 179 T C -0.635 174.125 174.700 0.100 0.000 1.334 179 T CA -0.960 61.192 62.100 0.087 0.000 1.011 179 T CB 0.982 69.911 68.868 0.101 0.000 1.573 179 T HN 1.132 nan 8.240 nan 0.000 0.492 180 R N 0.468 121.017 120.500 0.081 0.000 2.534 180 R HA 0.783 5.139 4.340 0.026 0.000 0.301 180 R C -0.767 175.562 176.300 0.047 0.000 0.961 180 R CA -1.023 55.120 56.100 0.072 0.000 0.871 180 R CB 1.023 31.363 30.300 0.067 0.000 1.170 180 R HN 0.628 nan 8.270 nan 0.000 0.446 181 L N 3.792 125.025 121.223 0.016 0.000 2.466 181 L HA 0.283 4.639 4.340 0.026 0.000 0.257 181 L C -1.343 175.536 176.870 0.015 0.000 1.189 181 L CA -2.238 52.589 54.840 -0.022 0.000 0.813 181 L CB 0.630 42.610 42.059 -0.131 0.000 1.118 181 L HN 0.501 nan 8.230 nan 0.000 0.471 182 P HA -0.214 nan 4.420 nan 0.000 0.218 182 P C 0.558 177.875 177.300 0.028 0.000 1.154 182 P CA 1.604 64.728 63.100 0.041 0.000 0.872 182 P CB 0.110 31.845 31.700 0.058 0.000 0.790 183 K N -1.935 118.477 120.400 0.020 0.000 2.437 183 K HA 0.265 4.601 4.320 0.026 0.000 0.198 183 K C 1.135 177.740 176.600 0.009 0.000 1.024 183 K CA 0.675 56.968 56.287 0.010 0.000 1.148 183 K CB -0.151 32.349 32.500 -0.001 0.000 0.860 183 K HN 0.202 nan 8.250 nan 0.000 0.515 184 G N 0.996 109.807 108.800 0.019 0.000 2.213 184 G HA2 -0.233 3.743 3.960 0.026 0.000 0.236 184 G HA3 -0.233 3.743 3.960 0.026 0.000 0.236 184 G C 0.339 175.262 174.900 0.040 0.000 0.991 184 G CA -0.055 45.063 45.100 0.031 0.000 0.629 184 G HN 0.298 nan 8.290 nan 0.000 0.517 185 T N 2.548 117.115 114.554 0.022 0.000 2.901 185 T HA 0.516 4.881 4.350 0.026 0.000 0.301 185 T C 0.897 175.641 174.700 0.073 0.000 1.012 185 T CA 0.034 62.155 62.100 0.035 0.000 1.135 185 T CB 1.132 70.000 68.868 0.000 0.000 0.936 185 T HN 0.373 nan 8.240 nan 0.000 0.539 186 L N 3.267 124.562 121.223 0.119 0.000 2.395 186 L HA 0.557 4.913 4.340 0.026 0.000 0.269 186 L C -0.407 176.565 176.870 0.170 0.000 1.133 186 L CA -0.721 54.201 54.840 0.137 0.000 0.812 186 L CB 0.376 42.529 42.059 0.157 0.000 1.125 186 L HN 0.681 nan 8.230 nan 0.000 0.452 187 Y N 1.820 122.116 120.300 -0.008 0.000 2.552 187 Y HA 0.420 4.986 4.550 0.026 0.000 0.337 187 Y C -1.202 174.684 175.900 -0.024 0.000 1.094 187 Y CA -0.685 57.394 58.100 -0.034 0.000 1.028 187 Y CB 1.771 40.190 38.460 -0.068 0.000 1.321 187 Y HN 0.588 nan 8.280 nan 0.000 0.456 188 Q N 3.145 122.310 119.800 -1.058 0.000 2.295 188 Q HA 0.284 4.640 4.340 0.026 0.000 0.268 188 Q C -0.748 174.622 176.000 -1.049 0.000 1.010 188 Q CA -0.318 54.993 55.803 -0.821 0.000 0.856 188 Q CB 2.507 31.041 28.738 -0.341 0.000 1.349 188 Q HN 0.952 nan 8.270 nan 0.000 0.412 189 T N 1.703 115.834 114.554 -0.705 0.000 2.708 189 T HA -0.045 4.320 4.350 0.026 0.000 0.266 189 T C -0.066 174.532 174.700 -0.171 0.000 1.037 189 T CA 1.224 63.144 62.100 -0.299 0.000 1.146 189 T CB 0.006 68.857 68.868 -0.027 0.000 0.865 189 T HN 0.473 nan 8.240 nan 0.000 0.435 190 D N -0.551 119.763 120.400 -0.142 0.000 2.990 190 D HA 0.276 4.932 4.640 0.026 0.000 0.227 190 D C 0.537 176.812 176.300 -0.042 0.000 1.249 190 D CA -0.290 53.665 54.000 -0.074 0.000 0.891 190 D CB 2.644 43.416 40.800 -0.047 0.000 1.647 190 D HN -0.147 nan 8.370 nan 0.000 0.530 191 V N 2.088 122.017 119.914 0.025 0.000 2.453 191 V HA 0.197 4.333 4.120 0.026 0.000 0.247 191 V C 1.267 177.416 176.094 0.091 0.000 1.048 191 V CA 1.561 63.927 62.300 0.110 0.000 1.049 191 V CB -0.803 31.210 31.823 0.317 0.000 0.672 191 V HN 0.899 nan 8.190 nan 0.000 0.457 192 G N -0.457 108.382 108.800 0.066 0.000 2.555 192 G HA2 -0.104 3.871 3.960 0.026 0.000 0.686 192 G HA3 -0.104 3.871 3.960 0.026 0.000 0.686 192 G C -0.780 174.197 174.900 0.128 0.000 1.275 192 G CA -0.120 44.983 45.100 0.006 0.000 0.871 192 G HN 0.264 nan 8.290 nan 0.000 0.603 193 M N 0.914 120.621 119.600 0.177 0.000 2.367 193 M HA 0.691 5.186 4.480 0.026 0.000 0.339 193 M C 0.815 177.321 176.300 0.342 0.000 1.177 193 M CA -0.113 55.310 55.300 0.204 0.000 1.068 193 M CB 1.422 34.039 32.600 0.029 0.000 1.602 193 M HN 1.196 nan 8.290 nan 0.000 0.457 194 T N 1.452 116.126 114.554 0.199 0.000 2.821 194 T HA 0.821 5.187 4.350 0.026 0.000 0.307 194 T C -0.210 174.595 174.700 0.176 0.000 1.034 194 T CA -0.224 61.994 62.100 0.197 0.000 0.953 194 T CB 0.828 69.668 68.868 -0.046 0.000 0.968 194 T HN 0.977 nan 8.240 nan 0.000 0.462 195 G N 1.127 110.080 108.800 0.257 0.000 2.335 195 G HA2 0.436 4.411 3.960 0.026 0.000 0.291 195 G HA3 0.436 4.411 3.960 0.026 0.000 0.291 195 G C -0.916 174.129 174.900 0.240 0.000 1.261 195 G CA -0.416 44.790 45.100 0.176 0.000 0.871 195 G HN 0.705 nan 8.290 nan 0.000 0.491 196 T N -0.192 114.462 114.554 0.165 0.000 2.794 196 T HA 0.432 4.797 4.350 0.026 0.000 0.296 196 T C 0.249 175.053 174.700 0.173 0.000 0.949 196 T CA -0.027 62.217 62.100 0.239 0.000 1.101 196 T CB 0.207 69.190 68.868 0.191 0.000 0.905 196 T HN 0.359 nan 8.240 nan 0.000 0.516 197 Y N 3.033 123.386 120.300 0.087 0.000 2.490 197 Y HA 0.182 4.748 4.550 0.025 0.000 0.281 197 Y C 0.967 176.791 175.900 -0.126 0.000 1.174 197 Y CA -0.098 57.981 58.100 -0.036 0.000 1.295 197 Y CB -0.166 38.248 38.460 -0.076 0.000 1.062 197 Y HN 0.755 nan 8.280 nan 0.000 0.522 198 H N -0.057 119.075 119.070 0.104 0.000 2.799 198 H HA 0.386 4.957 4.556 0.026 0.000 0.225 198 H C 0.153 175.492 175.328 0.017 0.000 1.904 198 H CA -0.005 56.075 56.048 0.053 0.000 1.344 198 H CB -0.286 29.500 29.762 0.039 0.000 1.744 198 H HN 0.175 nan 8.280 nan 0.000 0.542 199 S N -0.221 115.507 115.700 0.047 0.000 2.655 199 S HA 0.343 4.829 4.470 0.026 0.000 0.273 199 S C -1.273 173.298 174.600 -0.048 0.000 1.177 199 S CA -1.067 57.141 58.200 0.014 0.000 0.918 199 S CB 1.012 64.215 63.200 0.004 0.000 1.217 199 S HN 0.178 nan 8.310 nan 0.000 0.492 200 I N 2.648 123.185 120.570 -0.056 0.000 2.437 200 I HA 0.409 4.595 4.170 0.026 0.000 0.279 200 I C 0.218 176.171 176.117 -0.274 0.000 1.028 200 I CA -0.892 60.291 61.300 -0.194 0.000 1.142 200 I CB 1.212 39.072 38.000 -0.235 0.000 1.266 200 I HN 0.892 nan 8.210 nan 0.000 0.461 201 I N 3.584 123.981 120.570 -0.287 0.000 6.697 201 I HA -0.332 3.853 4.170 0.026 0.000 0.126 201 I C 0.723 176.705 176.117 -0.225 0.000 1.764 201 I CA 0.793 61.900 61.300 -0.323 0.000 2.245 201 I CB -1.895 35.951 38.000 -0.257 0.000 3.404 201 I HN 0.927 nan 8.210 nan 0.000 0.228 202 G N 0.821 109.528 108.800 -0.155 0.000 2.336 202 G HA2 -0.161 3.815 3.960 0.026 0.000 0.233 202 G HA3 -0.161 3.815 3.960 0.026 0.000 0.233 202 G C 0.685 175.677 174.900 0.154 0.000 1.053 202 G CA 0.007 45.114 45.100 0.012 0.000 0.625 202 G HN 1.869 nan 8.290 nan 0.000 0.511 203 G N 0.116 109.062 108.800 0.243 0.000 2.504 203 G HA2 0.541 4.516 3.960 0.026 0.000 0.288 203 G HA3 0.541 4.516 3.960 0.026 0.000 0.288 203 G C -0.147 174.759 174.900 0.011 0.000 1.182 203 G CA -0.056 45.033 45.100 -0.017 0.000 0.894 203 G HN 0.482 nan 8.290 nan 0.000 0.521 204 E N -0.252 119.867 120.200 -0.134 0.000 2.415 204 E HA 0.057 4.423 4.350 0.026 0.000 0.263 204 E C 1.431 178.065 176.600 0.057 0.000 0.995 204 E CA -0.489 55.884 56.400 -0.046 0.000 0.915 204 E CB 1.410 31.050 29.700 -0.100 0.000 0.951 204 E HN 0.177 nan 8.360 nan 0.000 0.449 205 V N 3.898 123.853 119.914 0.069 0.000 2.220 205 V HA -0.326 3.809 4.120 0.026 0.000 0.250 205 V C 2.079 178.241 176.094 0.113 0.000 1.056 205 V CA 1.841 64.200 62.300 0.099 0.000 1.016 205 V CB -0.411 31.448 31.823 0.059 0.000 0.639 205 V HN 0.738 nan 8.190 nan 0.000 0.446 206 E N -0.139 120.097 120.200 0.059 0.000 2.219 206 E HA -0.202 4.164 4.350 0.026 0.000 0.198 206 E C 2.290 178.914 176.600 0.040 0.000 0.998 206 E CA 1.832 58.261 56.400 0.048 0.000 0.818 206 E CB -0.395 29.316 29.700 0.019 0.000 0.741 206 E HN 0.691 nan 8.360 nan 0.000 0.477 207 T N 0.256 114.813 114.554 0.005 0.000 2.701 207 T HA -0.110 4.256 4.350 0.026 0.000 0.263 207 T C 1.596 176.260 174.700 -0.061 0.000 1.040 207 T CA 0.916 62.970 62.100 -0.077 0.000 1.147 207 T CB -0.343 68.407 68.868 -0.196 0.000 0.865 207 T HN 0.096 nan 8.240 nan 0.000 0.426 208 F N 0.766 120.737 119.950 0.036 0.000 2.186 208 F HA 0.046 4.589 4.527 0.026 0.000 0.299 208 F C 2.017 177.965 175.800 0.247 0.000 1.090 208 F CA 0.342 58.424 58.000 0.137 0.000 1.307 208 F CB -0.459 38.656 39.000 0.192 0.000 1.019 208 F HN 0.056 nan 8.300 nan 0.000 0.489 209 L N 0.219 121.654 121.223 0.353 0.000 2.046 209 L HA -0.099 4.256 4.340 0.026 0.000 0.208 209 L C 2.437 179.433 176.870 0.211 0.000 1.077 209 L CA 2.038 57.044 54.840 0.277 0.000 0.747 209 L CB -1.530 40.619 42.059 0.150 0.000 0.896 209 L HN 0.085 nan 8.230 nan 0.000 0.432 210 A N -0.722 122.167 122.820 0.115 0.000 1.972 210 A HA -0.209 4.127 4.320 0.026 0.000 0.219 210 A C 2.392 179.993 177.584 0.028 0.000 1.169 210 A CA 1.535 53.604 52.037 0.053 0.000 0.635 210 A CB -0.443 18.561 19.000 0.007 0.000 0.810 210 A HN 0.483 nan 8.150 nan 0.000 0.446 211 R N -1.609 118.889 120.500 -0.002 0.000 2.062 211 R HA -0.066 4.290 4.340 0.026 0.000 0.231 211 R C 1.844 178.059 176.300 -0.142 0.000 1.136 211 R CA 1.694 57.715 56.100 -0.132 0.000 0.948 211 R CB -0.514 29.616 30.300 -0.284 0.000 0.845 211 R HN 0.558 nan 8.270 nan 0.000 0.430 212 F N 0.903 120.898 119.950 0.076 0.000 2.234 212 F HA -0.117 4.425 4.527 0.026 0.000 0.299 212 F C 2.160 177.984 175.800 0.039 0.000 1.087 212 F CA 1.007 59.045 58.000 0.064 0.000 1.340 212 F CB -0.190 38.854 39.000 0.074 0.000 1.031 212 F HN -0.053 nan 8.300 nan 0.000 0.500 213 L N -0.701 120.639 121.223 0.195 0.000 2.068 213 L HA -0.128 4.227 4.340 0.026 0.000 0.204 213 L C 2.624 179.533 176.870 0.064 0.000 1.076 213 L CA 1.784 56.693 54.840 0.115 0.000 0.753 213 L CB -1.062 41.053 42.059 0.093 0.000 0.910 213 L HN 0.231 nan 8.230 nan 0.000 0.439 214 T N -3.781 110.796 114.554 0.038 0.000 3.035 214 T HA 0.127 4.493 4.350 0.026 0.000 0.259 214 T C 1.546 176.247 174.700 0.002 0.000 1.078 214 T CA 0.616 62.725 62.100 0.015 0.000 1.132 214 T CB 0.294 69.164 68.868 0.003 0.000 0.900 214 T HN 0.457 nan 8.240 nan 0.000 0.480 215 G N 1.502 110.294 108.800 -0.012 0.000 2.155 215 G HA2 -0.260 3.715 3.960 0.026 0.000 0.257 215 G HA3 -0.260 3.715 3.960 0.026 0.000 0.257 215 G C 0.069 174.946 174.900 -0.039 0.000 0.983 215 G CA 0.159 45.242 45.100 -0.030 0.000 0.676 215 G HN 0.732 nan 8.290 nan 0.000 0.528 216 R N 0.766 121.241 120.500 -0.041 0.000 2.589 216 R HA 0.533 4.888 4.340 0.026 0.000 0.293 216 R C -2.205 174.060 176.300 -0.057 0.000 0.963 216 R CA -1.951 54.126 56.100 -0.039 0.000 0.905 216 R CB 1.681 31.966 30.300 -0.025 0.000 1.144 216 R HN 0.093 nan 8.270 nan 0.000 0.459 217 P HA -0.122 nan 4.420 nan 0.000 0.264 217 P C -1.187 176.073 177.300 -0.066 0.000 1.183 217 P CA 0.422 63.487 63.100 -0.059 0.000 0.763 217 P CB 0.741 32.419 31.700 -0.035 0.000 0.807 218 Q N 3.357 123.101 119.800 -0.094 0.000 2.294 218 Q HA 0.318 4.674 4.340 0.026 0.000 0.264 218 Q C -2.251 173.685 176.000 -0.107 0.000 0.992 218 Q CA -1.951 53.790 55.803 -0.104 0.000 0.747 218 Q CB 2.006 30.661 28.738 -0.138 0.000 1.262 218 Q HN 0.443 nan 8.270 nan 0.000 0.452 219 P HA -0.026 nan 4.420 nan 0.000 0.264 219 P C -0.250 177.027 177.300 -0.039 0.000 1.183 219 P CA -0.117 62.968 63.100 -0.024 0.000 0.763 219 P CB 0.439 32.133 31.700 -0.010 0.000 0.807 220 F N 4.336 124.216 119.950 -0.116 0.000 2.572 220 F HA 0.106 4.649 4.527 0.026 0.000 0.370 220 F C 0.750 176.506 175.800 -0.074 0.000 1.103 220 F CA 0.322 58.246 58.000 -0.126 0.000 1.286 220 F CB 0.483 39.427 39.000 -0.093 0.000 1.105 220 F HN 0.238 nan 8.300 nan 0.000 0.583 221 R N 5.149 125.083 120.500 -0.944 0.000 2.473 221 R HA 0.516 4.872 4.340 0.026 0.000 0.303 221 R C -0.807 174.976 176.300 -0.860 0.000 1.002 221 R CA -0.989 54.750 56.100 -0.603 0.000 0.884 221 R CB 1.520 31.624 30.300 -0.328 0.000 1.173 221 R HN 0.774 nan 8.270 nan 0.000 0.464 222 A N 2.470 125.037 122.820 -0.422 0.000 2.488 222 A HA 0.455 4.791 4.320 0.026 0.000 0.249 222 A C 0.408 177.929 177.584 -0.105 0.000 1.083 222 A CA -0.105 51.861 52.037 -0.117 0.000 0.768 222 A CB 0.333 19.448 19.000 0.190 0.000 1.017 222 A HN 0.792 nan 8.150 nan 0.000 0.496 223 A N 2.984 125.764 122.820 -0.067 0.000 2.351 223 A HA 0.582 4.917 4.320 0.026 0.000 0.257 223 A C 0.162 177.753 177.584 0.012 0.000 1.087 223 A CA -0.314 51.706 52.037 -0.027 0.000 0.798 223 A CB 0.304 19.306 19.000 0.002 0.000 1.033 223 A HN 0.834 nan 8.150 nan 0.000 0.488 224 Q N -0.393 119.412 119.800 0.008 0.000 2.387 224 Q HA 0.757 5.112 4.340 0.026 0.000 0.273 224 Q C 0.022 176.021 176.000 -0.001 0.000 1.089 224 Q CA 0.125 55.935 55.803 0.012 0.000 0.824 224 Q CB 2.061 30.800 28.738 0.001 0.000 1.367 224 Q HN 1.612 nan 8.270 nan 0.000 0.443 225 G N 0.741 109.536 108.800 -0.009 0.000 2.369 225 G HA2 0.033 4.009 3.960 0.026 0.000 0.293 225 G HA3 0.033 4.009 3.960 0.026 0.000 0.293 225 G C -1.402 173.474 174.900 -0.041 0.000 1.301 225 G CA -1.025 44.029 45.100 -0.078 0.000 0.913 225 G HN 0.232 nan 8.290 nan 0.000 0.540 226 K N 0.261 120.587 120.400 -0.124 0.000 2.448 226 K HA 0.549 4.884 4.320 0.026 0.000 0.278 226 K C 0.681 177.355 176.600 0.122 0.000 1.009 226 K CA 0.603 56.877 56.287 -0.022 0.000 0.995 226 K CB 1.002 33.464 32.500 -0.063 0.000 0.917 226 K HN 1.061 nan 8.250 nan 0.000 0.481 227 A N 3.939 126.827 122.820 0.112 0.000 2.281 227 A HA 0.629 4.964 4.320 0.026 0.000 0.329 227 A C -0.249 177.416 177.584 0.136 0.000 1.122 227 A CA -0.624 51.525 52.037 0.186 0.000 0.850 227 A CB 0.973 20.098 19.000 0.208 0.000 1.207 227 A HN 0.647 nan 8.150 nan 0.000 0.495 228 R N -0.107 120.527 120.500 0.223 0.000 2.599 228 R HA 0.390 4.746 4.340 0.026 0.000 0.295 228 R C -1.868 174.566 176.300 0.224 0.000 0.963 228 R CA -0.401 55.745 56.100 0.077 0.000 0.883 228 R CB 1.810 32.048 30.300 -0.103 0.000 1.171 228 R HN 0.658 nan 8.270 nan 0.000 0.450 229 F N 4.021 124.009 119.950 0.064 0.000 2.391 229 F HA 0.295 4.836 4.527 0.024 0.000 0.359 229 F C -0.424 175.387 175.800 0.018 0.000 1.122 229 F CA -0.257 57.867 58.000 0.207 0.000 1.120 229 F CB 0.482 39.760 39.000 0.464 0.000 1.142 229 F HN 0.371 nan 8.300 nan 0.000 0.483 230 H N 5.127 124.211 119.070 0.024 0.000 2.505 230 H HA 0.801 5.373 4.556 0.026 0.000 0.338 230 H C -0.767 174.531 175.328 -0.051 0.000 1.057 230 H CA -0.502 55.597 56.048 0.084 0.000 1.202 230 H CB 1.613 31.447 29.762 0.121 0.000 1.466 230 H HN 0.822 nan 8.280 nan 0.000 0.499 231 A N 2.209 125.183 122.820 0.255 0.000 2.581 231 A HA 0.658 4.994 4.320 0.026 0.000 0.290 231 A C -1.006 176.739 177.584 0.268 0.000 1.119 231 A CA -0.657 51.480 52.037 0.167 0.000 0.670 231 A CB 1.735 20.755 19.000 0.033 0.000 1.280 231 A HN 0.514 nan 8.150 nan 0.000 0.425 232 T N 1.494 116.185 114.554 0.228 0.000 2.921 232 T HA 0.503 4.868 4.350 0.026 0.000 0.297 232 T C -1.001 173.762 174.700 0.105 0.000 1.013 232 T CA -0.361 61.849 62.100 0.184 0.000 0.990 232 T CB 1.330 70.283 68.868 0.142 0.000 1.023 232 T HN 0.607 nan 8.240 nan 0.000 0.447 233 E N 2.370 122.623 120.200 0.088 0.000 2.249 233 E HA 0.576 4.941 4.350 0.026 0.000 0.280 233 E C -0.766 175.815 176.600 -0.032 0.000 1.016 233 E CA -0.632 55.790 56.400 0.037 0.000 0.830 233 E CB 1.331 31.123 29.700 0.154 0.000 1.081 233 E HN 0.386 nan 8.360 nan 0.000 0.395 234 L N 2.450 123.579 121.223 -0.156 0.000 2.385 234 L HA 0.436 4.792 4.340 0.026 0.000 0.273 234 L C -0.960 175.594 176.870 -0.526 0.000 0.990 234 L CA -1.123 53.487 54.840 -0.384 0.000 0.821 234 L CB 1.936 43.611 42.059 -0.639 0.000 1.279 234 L HN 0.300 nan 8.230 nan 0.000 0.412 235 V N 3.553 123.227 119.914 -0.400 0.000 2.313 235 V HA 0.391 4.527 4.120 0.026 0.000 0.278 235 V C -0.742 175.248 176.094 -0.174 0.000 1.017 235 V CA -0.308 61.834 62.300 -0.263 0.000 0.823 235 V CB 0.887 32.663 31.823 -0.078 0.000 1.010 235 V HN 0.339 nan 8.190 nan 0.000 0.443 236 F N 3.023 122.833 119.950 -0.233 0.000 2.388 236 F HA 0.687 5.227 4.527 0.021 0.000 0.358 236 F C 0.319 175.930 175.800 -0.316 0.000 1.122 236 F CA -1.557 56.166 58.000 -0.462 0.000 1.056 236 F CB 1.516 39.751 39.000 -1.275 0.000 1.155 236 F HN 0.409 nan 8.300 nan 0.000 0.461 237 E N 0.383 120.672 120.200 0.149 0.000 2.263 237 E HA 0.558 4.924 4.350 0.026 0.000 0.268 237 E C 0.234 176.988 176.600 0.257 0.000 0.884 237 E CA -0.266 56.247 56.400 0.189 0.000 0.766 237 E CB 1.785 31.551 29.700 0.110 0.000 1.196 237 E HN 0.746 nan 8.360 nan 0.000 0.416 238 G N 2.710 111.681 108.800 0.285 0.000 2.246 238 G HA2 -0.151 3.825 3.960 0.026 0.000 0.273 238 G HA3 -0.151 3.825 3.960 0.026 0.000 0.273 238 G C 0.869 175.868 174.900 0.165 0.000 1.055 238 G CA 0.555 45.767 45.100 0.187 0.000 0.851 238 G HN 1.400 nan 8.290 nan 0.000 0.500 239 G N -1.460 107.478 108.800 0.230 0.000 2.168 239 G HA2 -0.254 3.721 3.960 0.026 0.000 0.257 239 G HA3 -0.254 3.721 3.960 0.026 0.000 0.257 239 G C 0.295 175.274 174.900 0.133 0.000 0.997 239 G CA 1.424 46.489 45.100 -0.058 0.000 0.708 239 G HN 1.320 nan 8.290 nan 0.000 0.520 240 R N -0.124 120.565 120.500 0.314 0.000 2.744 240 R HA 0.527 4.883 4.340 0.026 0.000 0.279 240 R C -3.016 173.420 176.300 0.227 0.000 0.977 240 R CA -2.157 54.056 56.100 0.189 0.000 0.906 240 R CB 2.072 32.446 30.300 0.123 0.000 1.197 240 R HN -0.009 nan 8.270 nan 0.000 0.463 241 P HA 0.076 nan 4.420 nan 0.000 0.276 241 P C -0.076 177.347 177.300 0.204 0.000 1.243 241 P CA -0.241 63.019 63.100 0.266 0.000 0.768 241 P CB 1.295 33.113 31.700 0.196 0.000 0.856 242 V N 2.451 122.487 119.914 0.203 0.000 2.627 242 V HA 0.426 4.561 4.120 0.026 0.000 0.239 242 V C 0.789 176.933 176.094 0.084 0.000 1.077 242 V CA 1.271 63.641 62.300 0.116 0.000 1.103 242 V CB -0.375 31.501 31.823 0.088 0.000 0.802 242 V HN 0.622 nan 8.190 nan 0.000 0.482 243 A N -0.329 122.528 122.820 0.063 0.000 2.594 243 A HA 0.807 5.143 4.320 0.026 0.000 0.295 243 A C -1.607 175.987 177.584 0.017 0.000 1.071 243 A CA -0.325 51.737 52.037 0.041 0.000 0.685 243 A CB 2.053 21.071 19.000 0.030 0.000 1.285 243 A HN 0.231 nan 8.150 nan 0.000 0.405 244 I N 1.270 121.859 120.570 0.031 0.000 2.569 244 I HA 0.692 4.877 4.170 0.026 0.000 0.290 244 I C -0.810 175.332 176.117 0.042 0.000 1.088 244 I CA -0.216 61.098 61.300 0.023 0.000 1.047 244 I CB 2.082 40.102 38.000 0.032 0.000 1.237 244 I HN 0.856 nan 8.210 nan 0.000 0.421 245 S N 6.009 121.744 115.700 0.059 0.000 2.720 245 S HA 0.599 5.084 4.470 0.026 0.000 0.278 245 S C -2.967 171.714 174.600 0.134 0.000 1.172 245 S CA -1.284 56.970 58.200 0.090 0.000 1.019 245 S CB 1.583 64.845 63.200 0.103 0.000 1.049 245 S HN 0.343 nan 8.310 nan 0.000 0.483 246 P HA 0.257 nan 4.420 nan 0.000 0.267 246 P C -1.323 176.124 177.300 0.245 0.000 1.200 246 P CA -0.000 63.200 63.100 0.166 0.000 0.772 246 P CB 0.124 31.893 31.700 0.116 0.000 0.855 247 Y N 2.310 122.707 120.300 0.161 0.000 2.442 247 Y HA 0.571 5.139 4.550 0.030 0.000 0.344 247 Y C -1.468 174.559 175.900 0.213 0.000 0.976 247 Y CA -0.714 57.501 58.100 0.191 0.000 1.040 247 Y CB 1.518 40.117 38.460 0.231 0.000 1.228 247 Y HN 0.093 nan 8.280 nan 0.000 0.451 248 V N 5.106 124.810 119.914 -0.351 0.000 2.789 248 V HA 0.394 4.530 4.120 0.026 0.000 0.311 248 V C -1.698 174.215 176.094 -0.303 0.000 1.073 248 V CA -1.006 61.151 62.300 -0.238 0.000 0.921 248 V CB 2.069 33.750 31.823 -0.237 0.000 1.009 248 V HN 0.803 nan 8.190 nan 0.000 0.426 249 W N 3.331 124.480 121.300 -0.252 0.000 2.968 249 W HA 0.579 5.257 4.660 0.030 0.000 0.337 249 W C -0.545 175.832 176.519 -0.236 0.000 1.060 249 W CA -0.274 56.884 57.345 -0.312 0.000 1.240 249 W CB 1.561 30.709 29.460 -0.520 0.000 1.370 249 W HN 0.556 nan 8.180 nan 0.000 0.459 250 E N 4.104 123.767 120.200 -0.894 0.000 2.200 250 E HA 0.046 4.411 4.350 0.026 0.000 0.283 250 E C -0.375 175.368 176.600 -1.429 0.000 1.015 250 E CA -0.550 55.352 56.400 -0.831 0.000 0.819 250 E CB 1.756 31.151 29.700 -0.508 0.000 1.081 250 E HN 0.557 nan 8.360 nan 0.000 0.397 251 E N 4.930 124.467 120.200 -1.105 0.000 2.384 251 E HA 0.058 4.423 4.350 0.026 0.000 0.266 251 E C -1.723 174.558 176.600 -0.531 0.000 1.012 251 E CA -1.383 54.421 56.400 -0.994 0.000 0.901 251 E CB 0.540 30.057 29.700 -0.304 0.000 0.967 251 E HN 0.225 nan 8.360 nan 0.000 0.435 252 P HA 0.000 nan 4.420 nan 0.000 0.216 252 P CA 0.000 62.994 63.100 -0.176 0.000 0.800 252 P CB 0.000 31.666 31.700 -0.056 0.000 0.726