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 1nue_1_F DATA FIRST_RESID 2 DATA SEQUENCE ANLERTFIAI KPDGVQRGLV GEIIKRFEQK GFRLVAMKFL RASEEHLKQH DATA SEQUENCE YIDLKDRPFF PGLVKYMNSG PVVAMVWEGL NVVKTGRVML GETNPADSKP DATA SEQUENCE GTIRGDFCIQ VGRNIIHGSD SVKSAEKEIS LWFKPEELVD YKSCAHDWVY DATA SEQUENCE E 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.551 177.584 -0.056 0.000 1.274 2 A CA 0.000 52.007 52.037 -0.049 0.000 0.836 2 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 3 N N 0.920 119.593 118.700 -0.046 0.000 2.399 3 N HA 0.591 5.331 4.740 -0.000 0.000 0.280 3 N C -0.941 174.546 175.510 -0.038 0.000 1.008 3 N CA -0.234 52.790 53.050 -0.042 0.000 0.894 3 N CB 1.573 40.042 38.487 -0.031 0.000 1.273 3 N HN 0.627 nan 8.380 nan 0.000 0.486 4 L N 0.533 121.732 121.223 -0.039 0.000 2.431 4 L HA 0.362 4.702 4.340 -0.000 0.000 0.260 4 L C 1.188 178.057 176.870 -0.002 0.000 1.098 4 L CA -0.718 54.105 54.840 -0.029 0.000 0.800 4 L CB 0.760 42.796 42.059 -0.039 0.000 1.210 4 L HN 0.429 nan 8.230 nan 0.000 0.465 5 E N 1.196 121.404 120.200 0.014 0.000 2.437 5 E HA 0.041 4.391 4.350 -0.000 0.000 0.263 5 E C -0.948 175.662 176.600 0.017 0.000 1.030 5 E CA -0.056 56.355 56.400 0.019 0.000 0.934 5 E CB 0.597 30.313 29.700 0.028 0.000 0.943 5 E HN 0.329 nan 8.360 nan 0.000 0.444 6 R N 2.348 122.856 120.500 0.014 0.000 2.750 6 R HA 0.439 4.779 4.340 -0.000 0.000 0.281 6 R C -0.681 175.636 176.300 0.028 0.000 0.972 6 R CA -0.836 55.272 56.100 0.013 0.000 0.912 6 R CB 2.048 32.353 30.300 0.007 0.000 1.187 6 R HN 0.524 nan 8.270 nan 0.000 0.464 7 T N 0.803 115.376 114.554 0.032 0.000 2.896 7 T HA 0.530 4.880 4.350 -0.000 0.000 0.297 7 T C -1.659 173.115 174.700 0.125 0.000 1.108 7 T CA -0.591 61.547 62.100 0.063 0.000 1.004 7 T CB 1.149 70.010 68.868 -0.011 0.000 1.159 7 T HN 0.382 nan 8.240 nan 0.000 0.499 8 F N 5.339 125.310 119.950 0.034 0.000 2.404 8 F HA 0.698 5.224 4.527 -0.000 0.000 0.354 8 F C -0.999 174.817 175.800 0.026 0.000 1.122 8 F CA -1.129 56.904 58.000 0.055 0.000 1.080 8 F CB 0.491 39.560 39.000 0.116 0.000 1.131 8 F HN 0.324 nan 8.300 nan 0.000 0.471 9 I N 5.683 125.825 120.570 -0.713 0.000 2.474 9 I HA 0.608 4.778 4.170 -0.000 0.000 0.294 9 I C -0.500 175.066 176.117 -0.919 0.000 1.005 9 I CA -0.842 60.088 61.300 -0.618 0.000 1.113 9 I CB 1.275 39.014 38.000 -0.435 0.000 1.289 9 I HN 0.749 nan 8.210 nan 0.000 0.436 10 A N 7.285 129.746 122.820 -0.598 0.000 2.359 10 A HA 0.735 5.054 4.320 -0.000 0.000 0.303 10 A C -0.667 176.820 177.584 -0.161 0.000 1.066 10 A CA -0.515 51.230 52.037 -0.486 0.000 0.730 10 A CB 1.063 19.743 19.000 -0.534 0.000 1.211 10 A HN 0.620 nan 8.150 nan 0.000 0.439 11 I N 3.031 123.542 120.570 -0.099 0.000 2.337 11 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 11 I C 0.480 176.600 176.117 0.006 0.000 1.046 11 I CA -0.219 61.081 61.300 -0.000 0.000 1.324 11 I CB 1.067 39.090 38.000 0.039 0.000 1.409 11 I HN 0.659 nan 8.210 nan 0.000 0.494 12 K N 7.257 127.679 120.400 0.037 0.000 2.149 12 K HA 0.145 4.464 4.320 -0.000 0.000 0.245 12 K C -1.566 175.043 176.600 0.015 0.000 1.024 12 K CA -1.186 55.103 56.287 0.003 0.000 0.899 12 K CB 0.168 32.701 32.500 0.054 0.000 1.038 12 K HN 0.242 nan 8.250 nan 0.000 0.496 13 P HA -0.248 nan 4.420 nan 0.000 0.217 13 P C 0.498 177.865 177.300 0.111 0.000 1.151 13 P CA 1.513 64.624 63.100 0.019 0.000 0.849 13 P CB 0.045 31.726 31.700 -0.032 0.000 0.787 14 D N -1.249 119.270 120.400 0.198 0.000 2.219 14 D HA -0.083 4.557 4.640 -0.000 0.000 0.205 14 D C 2.133 178.496 176.300 0.106 0.000 0.970 14 D CA 1.525 55.630 54.000 0.174 0.000 0.851 14 D CB -1.427 39.501 40.800 0.214 0.000 0.943 14 D HN 0.174 nan 8.370 nan 0.000 0.488 15 G N 0.915 109.773 108.800 0.096 0.000 2.403 15 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.216 15 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.216 15 G C 1.873 176.796 174.900 0.039 0.000 1.154 15 G CA 0.812 45.942 45.100 0.049 0.000 0.784 15 G HN 0.281 nan 8.290 nan 0.000 0.538 16 V N 0.462 120.422 119.914 0.077 0.000 2.307 16 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 16 V C 2.954 179.093 176.094 0.076 0.000 1.045 16 V CA 1.698 64.059 62.300 0.103 0.000 1.024 16 V CB -0.428 31.513 31.823 0.196 0.000 0.651 16 V HN 0.270 nan 8.190 nan 0.000 0.449 17 Q N 0.196 120.043 119.800 0.077 0.000 2.135 17 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 17 Q C 2.197 178.220 176.000 0.037 0.000 0.981 17 Q CA 1.398 57.238 55.803 0.062 0.000 0.856 17 Q CB -0.292 28.488 28.738 0.070 0.000 0.902 17 Q HN 0.595 nan 8.270 nan 0.000 0.425 18 R N -0.394 120.122 120.500 0.027 0.000 2.320 18 R HA 0.126 4.466 4.340 -0.000 0.000 0.211 18 R C 0.715 176.995 176.300 -0.032 0.000 0.931 18 R CA 0.448 56.548 56.100 0.001 0.000 1.071 18 R CB 0.110 30.411 30.300 0.002 0.000 1.025 18 R HN 0.285 nan 8.270 nan 0.000 0.495 19 G N 1.499 110.284 108.800 -0.025 0.000 2.295 19 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.287 19 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.287 19 G C 0.294 175.139 174.900 -0.093 0.000 1.055 19 G CA -0.004 45.070 45.100 -0.044 0.000 0.922 19 G HN 0.359 nan 8.290 nan 0.000 0.503 20 L N -0.604 120.550 121.223 -0.115 0.000 2.808 20 L HA 0.172 4.512 4.340 -0.000 0.000 0.246 20 L C 2.382 179.181 176.870 -0.119 0.000 1.153 20 L CA -0.264 54.450 54.840 -0.210 0.000 0.956 20 L CB 0.501 42.349 42.059 -0.352 0.000 1.270 20 L HN 0.198 nan 8.230 nan 0.000 0.528 21 V N 0.589 120.474 119.914 -0.050 0.000 2.295 21 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 21 V C 2.564 178.667 176.094 0.015 0.000 1.049 21 V CA 2.380 64.678 62.300 -0.003 0.000 1.024 21 V CB -0.969 30.852 31.823 -0.003 0.000 0.648 21 V HN 0.599 nan 8.190 nan 0.000 0.447 22 G N -0.510 108.286 108.800 -0.005 0.000 2.402 22 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 22 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 22 G C 1.506 176.425 174.900 0.031 0.000 1.162 22 G CA 0.955 46.067 45.100 0.019 0.000 0.777 22 G HN 0.517 nan 8.290 nan 0.000 0.539 23 E N 0.688 120.879 120.200 -0.014 0.000 2.077 23 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 23 E C 2.396 179.027 176.600 0.053 0.000 0.989 23 E CA 0.820 57.217 56.400 -0.005 0.000 0.800 23 E CB -0.352 29.275 29.700 -0.122 0.000 0.746 23 E HN 0.518 nan 8.360 nan 0.000 0.452 24 I N -0.061 120.540 120.570 0.053 0.000 2.233 24 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 24 I C 2.265 178.522 176.117 0.233 0.000 1.093 24 I CA 0.818 62.206 61.300 0.146 0.000 1.380 24 I CB -0.207 37.878 38.000 0.141 0.000 1.067 24 I HN 0.132 nan 8.210 nan 0.000 0.413 25 I N 0.863 121.569 120.570 0.226 0.000 2.226 25 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 25 I C 2.629 178.898 176.117 0.255 0.000 1.100 25 I CA 1.415 62.912 61.300 0.329 0.000 1.374 25 I CB -0.419 37.771 38.000 0.316 0.000 1.057 25 I HN 0.227 nan 8.210 nan 0.000 0.413 26 K N 1.341 121.835 120.400 0.158 0.000 2.103 26 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 26 K C 2.263 178.881 176.600 0.030 0.000 1.048 26 K CA 1.361 57.709 56.287 0.102 0.000 0.930 26 K CB -0.023 32.518 32.500 0.069 0.000 0.716 26 K HN 0.247 nan 8.250 nan 0.000 0.444 27 R N -0.639 119.850 120.500 -0.018 0.000 2.096 27 R HA -0.107 4.232 4.340 -0.000 0.000 0.235 27 R C 2.199 178.286 176.300 -0.356 0.000 1.127 27 R CA 1.565 57.556 56.100 -0.181 0.000 0.968 27 R CB -0.287 29.873 30.300 -0.234 0.000 0.861 27 R HN 0.217 nan 8.270 nan 0.000 0.440 28 F N 0.995 120.777 119.950 -0.281 0.000 2.234 28 F HA -0.049 4.478 4.527 -0.000 0.000 0.296 28 F C 2.270 177.894 175.800 -0.293 0.000 1.089 28 F CA 1.038 58.733 58.000 -0.508 0.000 1.343 28 F CB -0.115 37.972 39.000 -1.521 0.000 1.040 28 F HN 0.005 nan 8.300 nan 0.000 0.498 29 E N 0.016 120.255 120.200 0.064 0.000 2.051 29 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 29 E C 2.110 178.751 176.600 0.068 0.000 0.991 29 E CA 1.321 57.853 56.400 0.220 0.000 0.799 29 E CB -0.296 29.558 29.700 0.256 0.000 0.748 29 E HN 0.529 nan 8.360 nan 0.000 0.449 30 Q N 0.546 120.338 119.800 -0.012 0.000 2.170 30 Q HA -0.192 4.148 4.340 -0.000 0.000 0.203 30 Q C 2.028 177.947 176.000 -0.136 0.000 0.976 30 Q CA 1.092 56.857 55.803 -0.062 0.000 0.858 30 Q CB -0.085 28.607 28.738 -0.076 0.000 0.907 30 Q HN -0.047 nan 8.270 nan 0.000 0.433 31 K N -0.206 120.066 120.400 -0.213 0.000 2.211 31 K HA -0.084 4.236 4.320 -0.000 0.000 0.203 31 K C 1.012 177.343 176.600 -0.449 0.000 1.050 31 K CA 1.496 57.566 56.287 -0.361 0.000 0.945 31 K CB -0.008 32.202 32.500 -0.485 0.000 0.732 31 K HN 0.291 nan 8.250 nan 0.000 0.451 32 G N -1.626 106.991 108.800 -0.306 0.000 2.175 32 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.182 32 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.182 32 G C -0.207 174.630 174.900 -0.105 0.000 1.003 32 G CA -0.215 44.744 45.100 -0.236 0.000 0.666 32 G HN 0.108 nan 8.290 nan 0.000 0.506 33 F N 0.975 121.035 119.950 0.185 0.000 2.406 33 F HA 0.668 5.195 4.527 -0.000 0.000 0.327 33 F C 1.104 177.211 175.800 0.512 0.000 1.153 33 F CA -0.803 57.404 58.000 0.345 0.000 1.218 33 F CB 0.747 39.976 39.000 0.381 0.000 1.215 33 F HN 0.103 nan 8.300 nan 0.000 0.570 34 R N 2.223 123.115 120.500 0.654 0.000 2.346 34 R HA 0.510 4.849 4.340 -0.000 0.000 0.311 34 R C -1.326 175.062 176.300 0.147 0.000 0.983 34 R CA -1.010 55.307 56.100 0.362 0.000 0.880 34 R CB 0.985 31.349 30.300 0.106 0.000 1.100 34 R HN 0.620 nan 8.270 nan 0.000 0.453 35 L N 5.746 126.864 121.223 -0.176 0.000 2.361 35 L HA 0.135 4.475 4.340 -0.000 0.000 0.278 35 L C -0.017 176.672 176.870 -0.302 0.000 1.113 35 L CA 0.481 54.850 54.840 -0.785 0.000 0.849 35 L CB 1.627 43.180 42.059 -0.842 0.000 1.155 35 L HN 0.652 nan 8.230 nan 0.000 0.452 36 V N 4.542 124.226 119.914 -0.384 0.000 2.922 36 V HA 0.526 4.645 4.120 -0.000 0.000 0.242 36 V C 0.695 176.632 176.094 -0.261 0.000 1.094 36 V CA 0.749 62.915 62.300 -0.224 0.000 1.106 36 V CB -0.103 31.586 31.823 -0.223 0.000 0.799 36 V HN 0.895 nan 8.190 nan 0.000 0.474 37 A N 0.114 122.677 122.820 -0.427 0.000 2.594 37 A HA 0.892 5.211 4.320 -0.000 0.000 0.295 37 A C -1.123 176.254 177.584 -0.345 0.000 1.071 37 A CA -0.398 51.358 52.037 -0.469 0.000 0.685 37 A CB 2.262 20.663 19.000 -0.998 0.000 1.285 37 A HN 0.190 nan 8.150 nan 0.000 0.405 38 M N 1.769 121.350 119.600 -0.032 0.000 2.346 38 M HA 0.516 4.996 4.480 -0.000 0.000 0.287 38 M C -1.988 174.475 176.300 0.271 0.000 1.100 38 M CA -0.260 55.126 55.300 0.144 0.000 0.950 38 M CB 1.755 34.345 32.600 -0.017 0.000 1.815 38 M HN 0.918 nan 8.290 nan 0.000 0.497 39 K N 2.541 123.126 120.400 0.308 0.000 2.556 39 K HA 0.631 4.951 4.320 -0.000 0.000 0.274 39 K C -2.222 174.522 176.600 0.240 0.000 0.966 39 K CA -0.859 55.567 56.287 0.232 0.000 0.865 39 K CB 2.192 34.805 32.500 0.188 0.000 1.444 39 K HN 0.475 nan 8.250 nan 0.000 0.433 40 F N 3.335 123.305 119.950 0.034 0.000 2.467 40 F HA 0.644 5.171 4.527 -0.000 0.000 0.336 40 F C -1.217 174.589 175.800 0.009 0.000 1.123 40 F CA -0.737 57.274 58.000 0.018 0.000 0.964 40 F CB 1.173 40.181 39.000 0.014 0.000 1.136 40 F HN 0.663 nan 8.300 nan 0.000 0.447 41 L N 3.390 124.398 121.223 -0.359 0.000 2.720 41 L HA 0.626 4.965 4.340 -0.000 0.000 0.261 41 L C -1.712 174.949 176.870 -0.348 0.000 1.046 41 L CA -1.262 53.396 54.840 -0.304 0.000 0.886 41 L CB 2.067 44.039 42.059 -0.146 0.000 1.493 41 L HN 0.608 nan 8.230 nan 0.000 0.407 42 R N 1.712 122.056 120.500 -0.260 0.000 2.215 42 R HA 0.768 5.108 4.340 -0.000 0.000 0.336 42 R C -0.540 175.654 176.300 -0.178 0.000 0.996 42 R CA -0.116 55.861 56.100 -0.206 0.000 0.847 42 R CB 1.456 31.658 30.300 -0.165 0.000 1.127 42 R HN 0.937 nan 8.270 nan 0.000 0.465 43 A N 3.381 126.107 122.820 -0.156 0.000 2.401 43 A HA 0.252 4.572 4.320 -0.000 0.000 0.259 43 A C 0.234 177.721 177.584 -0.162 0.000 1.103 43 A CA -0.332 51.561 52.037 -0.239 0.000 0.789 43 A CB 0.556 19.437 19.000 -0.198 0.000 1.035 43 A HN 0.907 nan 8.150 nan 0.000 0.491 44 S N 1.629 117.226 115.700 -0.173 0.000 2.600 44 S HA 0.145 4.615 4.470 -0.000 0.000 0.265 44 S C 0.708 175.284 174.600 -0.039 0.000 1.325 44 S CA 0.122 58.269 58.200 -0.088 0.000 1.002 44 S CB 0.728 63.879 63.200 -0.081 0.000 0.921 44 S HN 0.727 nan 8.310 nan 0.000 0.554 45 E N 0.466 120.649 120.200 -0.028 0.000 2.110 45 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 45 E C 1.736 178.337 176.600 0.002 0.000 0.988 45 E CA 1.113 57.504 56.400 -0.014 0.000 0.804 45 E CB -0.028 29.663 29.700 -0.016 0.000 0.745 45 E HN 0.639 nan 8.360 nan 0.000 0.458 46 E N -0.039 120.159 120.200 -0.002 0.000 2.072 46 E HA -0.197 4.152 4.350 -0.000 0.000 0.191 46 E C 1.878 178.460 176.600 -0.029 0.000 0.985 46 E CA 1.057 57.454 56.400 -0.004 0.000 0.801 46 E CB -0.466 29.225 29.700 -0.016 0.000 0.750 46 E HN 0.417 nan 8.360 nan 0.000 0.452 47 H N 0.602 119.579 119.070 -0.154 0.000 2.290 47 H HA -0.037 4.518 4.556 -0.000 0.000 0.298 47 H C 2.155 177.349 175.328 -0.224 0.000 1.087 47 H CA 1.702 57.588 56.048 -0.270 0.000 1.291 47 H CB -0.209 29.304 29.762 -0.415 0.000 1.369 47 H HN 0.027 nan 8.280 nan 0.000 0.492 48 L N 0.062 121.275 121.223 -0.017 0.000 2.131 48 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 48 L C 2.450 179.414 176.870 0.157 0.000 1.092 48 L CA 1.353 56.239 54.840 0.076 0.000 0.759 48 L CB -0.241 41.888 42.059 0.117 0.000 0.903 48 L HN 0.256 nan 8.230 nan 0.000 0.435 49 K N -0.778 119.691 120.400 0.115 0.000 2.097 49 K HA -0.159 4.160 4.320 -0.000 0.000 0.205 49 K C 2.274 178.992 176.600 0.197 0.000 1.050 49 K CA 0.880 57.333 56.287 0.276 0.000 0.938 49 K CB -0.058 32.583 32.500 0.236 0.000 0.718 49 K HN 0.223 nan 8.250 nan 0.000 0.442 50 Q N 0.120 119.922 119.800 0.003 0.000 2.020 50 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 50 Q C 2.148 178.091 176.000 -0.095 0.000 0.982 50 Q CA 1.773 57.520 55.803 -0.094 0.000 0.838 50 Q CB -0.407 28.180 28.738 -0.251 0.000 0.899 50 Q HN 0.482 nan 8.270 nan 0.000 0.423 51 H N -0.916 118.002 119.070 -0.253 0.000 2.352 51 H HA -0.173 4.383 4.556 -0.000 0.000 0.299 51 H C 0.551 175.780 175.328 -0.165 0.000 1.097 51 H CA 1.765 57.654 56.048 -0.264 0.000 1.311 51 H CB 0.025 29.599 29.762 -0.312 0.000 1.377 51 H HN 0.177 nan 8.280 nan 0.000 0.504 52 Y N -0.612 119.785 120.300 0.162 0.000 2.607 52 Y HA 0.147 4.697 4.550 -0.000 0.000 0.266 52 Y C 1.750 177.812 175.900 0.269 0.000 1.178 52 Y CA -0.244 58.001 58.100 0.243 0.000 1.226 52 Y CB -0.236 38.471 38.460 0.412 0.000 1.144 52 Y HN 0.262 nan 8.280 nan 0.000 0.528 53 I N 1.125 121.836 120.570 0.234 0.000 2.143 53 I HA -0.420 3.750 4.170 -0.000 0.000 0.245 53 I C 2.106 178.202 176.117 -0.036 0.000 1.068 53 I CA 2.297 63.639 61.300 0.070 0.000 1.326 53 I CB -0.010 37.991 38.000 0.001 0.000 1.028 53 I HN 0.339 nan 8.210 nan 0.000 0.412 54 D N 0.438 120.846 120.400 0.015 0.000 2.384 54 D HA -0.203 4.437 4.640 -0.000 0.000 0.222 54 D C 1.629 177.912 176.300 -0.027 0.000 0.976 54 D CA 0.985 54.980 54.000 -0.009 0.000 0.915 54 D CB -0.279 40.539 40.800 0.030 0.000 0.896 54 D HN 0.474 nan 8.370 nan 0.000 0.523 55 L N 0.217 121.426 121.223 -0.023 0.000 2.808 55 L HA 0.122 4.461 4.340 -0.000 0.000 0.246 55 L C 2.219 178.748 176.870 -0.568 0.000 1.153 55 L CA -0.274 54.516 54.840 -0.084 0.000 0.956 55 L CB 0.208 42.402 42.059 0.226 0.000 1.270 55 L HN -0.054 nan 8.230 nan 0.000 0.528 56 K N -0.735 119.078 120.400 -0.978 0.000 2.286 56 K HA -0.186 4.133 4.320 -0.000 0.000 0.203 56 K C 0.252 176.312 176.600 -0.899 0.000 1.045 56 K CA 1.526 56.792 56.287 -1.701 0.000 0.935 56 K CB -0.098 31.876 32.500 -0.877 0.000 0.737 56 K HN 0.213 nan 8.250 nan 0.000 0.460 57 D N 0.485 120.582 120.400 -0.504 0.000 2.368 57 D HA 0.077 4.717 4.640 -0.000 0.000 0.218 57 D C -0.108 176.039 176.300 -0.255 0.000 1.112 57 D CA 0.035 53.860 54.000 -0.292 0.000 0.834 57 D CB 0.323 41.005 40.800 -0.196 0.000 0.953 57 D HN 0.058 nan 8.370 nan 0.000 0.505 58 R N 0.741 121.032 120.500 -0.348 0.000 2.459 58 R HA 0.259 4.599 4.340 -0.000 0.000 0.281 58 R C -1.476 174.602 176.300 -0.370 0.000 1.050 58 R CA -1.995 53.832 56.100 -0.454 0.000 1.055 58 R CB 0.123 29.861 30.300 -0.936 0.000 1.045 58 R HN -0.127 nan 8.270 nan 0.000 0.495 59 P HA -0.141 nan 4.420 nan 0.000 0.215 59 P C 0.920 178.214 177.300 -0.011 0.000 1.157 59 P CA 1.385 64.438 63.100 -0.079 0.000 0.868 59 P CB -0.084 31.626 31.700 0.017 0.000 0.788 60 F N -2.955 117.045 119.950 0.083 0.000 2.748 60 F HA 0.127 4.654 4.527 -0.000 0.000 0.299 60 F C 1.883 177.734 175.800 0.086 0.000 1.154 60 F CA -0.334 57.704 58.000 0.064 0.000 1.446 60 F CB -1.720 37.301 39.000 0.035 0.000 1.112 60 F HN -0.197 nan 8.300 nan 0.000 0.584 61 F N 3.161 122.960 119.950 -0.252 0.000 2.063 61 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 61 F C -0.716 175.101 175.800 0.028 0.000 1.109 61 F CA 1.847 59.782 58.000 -0.108 0.000 1.212 61 F CB -1.656 37.222 39.000 -0.203 0.000 0.973 61 F HN -0.045 nan 8.300 nan 0.000 0.480 62 P HA -0.057 nan 4.420 nan 0.000 0.217 62 P C 1.708 178.973 177.300 -0.058 0.000 1.150 62 P CA 2.063 65.127 63.100 -0.058 0.000 0.832 62 P CB -0.464 31.272 31.700 0.061 0.000 0.787 63 G N -0.018 108.797 108.800 0.025 0.000 2.408 63 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.217 63 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.217 63 G C 1.427 176.371 174.900 0.073 0.000 1.150 63 G CA 0.432 45.563 45.100 0.053 0.000 0.776 63 G HN 0.207 nan 8.290 nan 0.000 0.542 64 L N 1.186 122.450 121.223 0.070 0.000 1.989 64 L HA -0.059 4.281 4.340 -0.000 0.000 0.211 64 L C 2.881 179.755 176.870 0.008 0.000 1.071 64 L CA 1.755 56.647 54.840 0.087 0.000 0.749 64 L CB -0.842 41.226 42.059 0.014 0.000 0.890 64 L HN 0.078 nan 8.230 nan 0.000 0.431 65 V N 0.156 119.954 119.914 -0.192 0.000 2.332 65 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 65 V C 2.775 178.838 176.094 -0.053 0.000 1.055 65 V CA 1.861 64.060 62.300 -0.168 0.000 1.038 65 V CB -0.966 30.648 31.823 -0.349 0.000 0.651 65 V HN 0.433 nan 8.190 nan 0.000 0.450 66 K N -0.160 120.230 120.400 -0.017 0.000 2.009 66 K HA -0.228 4.092 4.320 -0.000 0.000 0.210 66 K C 2.214 178.864 176.600 0.083 0.000 1.049 66 K CA 2.262 58.566 56.287 0.028 0.000 0.929 66 K CB -0.749 31.777 32.500 0.044 0.000 0.714 66 K HN 0.675 nan 8.250 nan 0.000 0.440 67 Y N 1.092 121.383 120.300 -0.015 0.000 2.181 67 Y HA -0.131 4.419 4.550 -0.000 0.000 0.288 67 Y C 1.961 177.875 175.900 0.024 0.000 1.146 67 Y CA 1.413 59.515 58.100 0.003 0.000 1.164 67 Y CB -0.265 38.196 38.460 0.002 0.000 0.982 67 Y HN -0.082 nan 8.280 nan 0.000 0.515 68 M N 0.797 120.196 119.600 -0.335 0.000 2.476 68 M HA -0.150 4.329 4.480 -0.000 0.000 0.262 68 M C 1.716 177.921 176.300 -0.159 0.000 1.079 68 M CA 1.186 56.260 55.300 -0.377 0.000 1.104 68 M CB -1.085 31.444 32.600 -0.118 0.000 1.409 68 M HN 0.577 nan 8.290 nan 0.000 0.467 69 N N 0.268 118.918 118.700 -0.083 0.000 2.299 69 N HA -0.049 4.691 4.740 -0.000 0.000 0.187 69 N C 1.318 176.801 175.510 -0.044 0.000 1.099 69 N CA 0.691 53.707 53.050 -0.056 0.000 0.867 69 N CB 0.411 38.876 38.487 -0.036 0.000 0.974 69 N HN 0.285 nan 8.380 nan 0.000 0.477 70 S N -0.956 114.731 115.700 -0.022 0.000 2.474 70 S HA 0.167 4.637 4.470 -0.000 0.000 0.235 70 S C 0.931 175.530 174.600 -0.003 0.000 0.997 70 S CA 0.507 58.715 58.200 0.013 0.000 0.949 70 S CB 0.120 63.367 63.200 0.079 0.000 0.766 70 S HN 0.343 nan 8.310 nan 0.000 0.517 71 G N 0.827 109.604 108.800 -0.039 0.000 2.645 71 G HA2 0.593 4.553 3.960 -0.000 0.000 0.292 71 G HA3 0.593 4.553 3.960 -0.000 0.000 0.292 71 G C -3.450 171.379 174.900 -0.118 0.000 1.415 71 G CA -1.366 43.705 45.100 -0.048 0.000 0.785 71 G HN 0.096 nan 8.290 nan 0.000 0.483 72 P HA 0.518 nan 4.420 nan 0.000 0.274 72 P C -0.810 176.323 177.300 -0.279 0.000 1.246 72 P CA -0.324 62.533 63.100 -0.405 0.000 0.795 72 P CB 2.027 33.197 31.700 -0.883 0.000 1.006 73 V N 0.745 120.474 119.914 -0.309 0.000 2.962 73 V HA 0.247 4.367 4.120 -0.000 0.000 0.313 73 V C -0.280 175.801 176.094 -0.021 0.000 1.099 73 V CA -0.883 61.351 62.300 -0.109 0.000 0.971 73 V CB 2.641 34.434 31.823 -0.050 0.000 1.028 73 V HN 0.212 nan 8.190 nan 0.000 0.430 74 V N 3.972 123.932 119.914 0.078 0.000 2.311 74 V HA 0.658 4.777 4.120 -0.000 0.000 0.275 74 V C 0.413 176.486 176.094 -0.035 0.000 1.022 74 V CA -0.486 61.903 62.300 0.148 0.000 0.830 74 V CB 1.201 33.127 31.823 0.171 0.000 1.012 74 V HN 0.949 nan 8.190 nan 0.000 0.452 75 A N 7.314 130.119 122.820 -0.025 0.000 2.301 75 A HA 0.930 5.250 4.320 -0.000 0.000 0.298 75 A C -0.336 177.336 177.584 0.146 0.000 1.185 75 A CA -0.337 51.629 52.037 -0.118 0.000 0.830 75 A CB 0.574 19.532 19.000 -0.070 0.000 1.112 75 A HN 0.820 nan 8.150 nan 0.000 0.508 76 M N 1.758 121.319 119.600 -0.065 0.000 2.575 76 M HA 0.495 4.975 4.480 -0.000 0.000 0.284 76 M C -1.336 174.856 176.300 -0.180 0.000 1.253 76 M CA -0.666 54.582 55.300 -0.087 0.000 0.861 76 M CB 2.641 35.152 32.600 -0.150 0.000 1.733 76 M HN 0.281 nan 8.290 nan 0.000 0.462 77 V N 0.925 120.617 119.914 -0.370 0.000 2.531 77 V HA 0.492 4.612 4.120 -0.000 0.000 0.301 77 V C -1.690 174.161 176.094 -0.405 0.000 1.034 77 V CA -0.457 61.679 62.300 -0.273 0.000 0.865 77 V CB 1.566 33.193 31.823 -0.326 0.000 0.995 77 V HN 0.785 nan 8.190 nan 0.000 0.424 78 W N 2.288 123.471 121.300 -0.195 0.000 2.666 78 W HA 0.670 5.329 4.660 -0.000 0.000 0.334 78 W C 0.099 176.540 176.519 -0.131 0.000 1.051 78 W CA -0.388 56.861 57.345 -0.160 0.000 1.224 78 W CB 1.501 30.807 29.460 -0.256 0.000 1.405 78 W HN 0.522 nan 8.180 nan 0.000 0.513 79 E N 1.577 121.890 120.200 0.188 0.000 2.212 79 E HA 0.745 5.094 4.350 -0.000 0.000 0.268 79 E C -0.214 176.556 176.600 0.282 0.000 0.902 79 E CA -0.664 55.815 56.400 0.132 0.000 0.779 79 E CB 1.790 31.526 29.700 0.061 0.000 1.172 79 E HN 0.659 nan 8.360 nan 0.000 0.409 80 G N 2.043 110.985 108.800 0.236 0.000 2.325 80 G HA2 0.187 4.146 3.960 -0.000 0.000 0.297 80 G HA3 0.187 4.146 3.960 -0.000 0.000 0.297 80 G C -1.781 173.314 174.900 0.326 0.000 1.448 80 G CA -1.012 44.366 45.100 0.463 0.000 0.838 80 G HN 0.523 nan 8.290 nan 0.000 0.579 81 L N 1.051 122.517 121.223 0.405 0.000 2.562 81 L HA 0.399 4.739 4.340 -0.000 0.000 0.271 81 L C 1.015 178.053 176.870 0.280 0.000 1.167 81 L CA 0.966 55.965 54.840 0.265 0.000 0.917 81 L CB -0.776 41.475 42.059 0.321 0.000 1.187 81 L HN 0.800 nan 8.230 nan 0.000 0.482 82 N N 1.879 120.674 118.700 0.158 0.000 2.741 82 N HA -0.236 4.504 4.740 -0.000 0.000 0.250 82 N C 1.006 176.576 175.510 0.100 0.000 1.115 82 N CA 0.804 53.928 53.050 0.123 0.000 0.724 82 N CB -1.017 37.553 38.487 0.137 0.000 1.090 82 N HN 0.515 nan 8.380 nan 0.000 0.558 83 V N -0.718 119.205 119.914 0.014 0.000 2.469 83 V HA -0.213 3.907 4.120 -0.000 0.000 0.251 83 V C 1.849 177.843 176.094 -0.166 0.000 1.064 83 V CA 2.251 64.378 62.300 -0.288 0.000 1.066 83 V CB -0.089 31.423 31.823 -0.518 0.000 0.667 83 V HN 0.345 nan 8.190 nan 0.000 0.461 84 V N 0.347 120.227 119.914 -0.057 0.000 2.261 84 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 84 V C 2.510 178.605 176.094 0.002 0.000 1.047 84 V CA 2.579 64.867 62.300 -0.019 0.000 1.015 84 V CB -0.806 31.024 31.823 0.012 0.000 0.642 84 V HN 0.604 nan 8.190 nan 0.000 0.446 85 K N 0.278 120.692 120.400 0.023 0.000 2.057 85 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 85 K C 2.064 178.692 176.600 0.047 0.000 1.050 85 K CA 2.120 58.429 56.287 0.036 0.000 0.935 85 K CB -0.840 31.686 32.500 0.043 0.000 0.715 85 K HN 0.477 nan 8.250 nan 0.000 0.439 86 T N -0.447 114.151 114.554 0.072 0.000 2.821 86 T HA -0.022 4.328 4.350 -0.000 0.000 0.267 86 T C 1.734 176.492 174.700 0.096 0.000 1.046 86 T CA 1.249 63.419 62.100 0.117 0.000 1.139 86 T CB -0.575 68.451 68.868 0.265 0.000 0.871 86 T HN 0.484 nan 8.240 nan 0.000 0.454 87 G N 1.669 110.503 108.800 0.056 0.000 2.418 87 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.217 87 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.217 87 G C 1.770 176.717 174.900 0.078 0.000 1.158 87 G CA 0.209 45.375 45.100 0.110 0.000 0.771 87 G HN 0.330 nan 8.290 nan 0.000 0.545 88 R N -0.067 120.456 120.500 0.038 0.000 2.096 88 R HA -0.026 4.314 4.340 -0.000 0.000 0.235 88 R C 2.669 178.983 176.300 0.024 0.000 1.127 88 R CA 1.044 57.160 56.100 0.027 0.000 0.968 88 R CB -0.766 29.547 30.300 0.022 0.000 0.861 88 R HN 0.354 nan 8.270 nan 0.000 0.440 89 V N 1.283 121.211 119.914 0.023 0.000 2.427 89 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 89 V C 2.356 178.442 176.094 -0.014 0.000 1.051 89 V CA 1.613 63.918 62.300 0.008 0.000 1.048 89 V CB -0.359 31.471 31.823 0.012 0.000 0.666 89 V HN 0.284 nan 8.190 nan 0.000 0.456 90 M N -0.932 118.653 119.600 -0.025 0.000 2.229 90 M HA -0.087 4.393 4.480 -0.000 0.000 0.264 90 M C 2.037 178.305 176.300 -0.053 0.000 1.063 90 M CA 1.646 56.892 55.300 -0.089 0.000 1.114 90 M CB -0.309 32.158 32.600 -0.221 0.000 1.387 90 M HN 0.266 nan 8.290 nan 0.000 0.420 91 L N -0.487 120.742 121.223 0.009 0.000 2.072 91 L HA 0.053 4.393 4.340 -0.000 0.000 0.205 91 L C 1.337 178.220 176.870 0.022 0.000 1.079 91 L CA 0.927 55.792 54.840 0.042 0.000 0.752 91 L CB -1.008 41.087 42.059 0.059 0.000 0.906 91 L HN 0.545 nan 8.230 nan 0.000 0.436 92 G N -0.439 108.367 108.800 0.010 0.000 2.447 92 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.220 92 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.220 92 G C -0.845 174.064 174.900 0.016 0.000 1.261 92 G CA -0.784 44.318 45.100 0.003 0.000 1.000 92 G HN 0.035 nan 8.290 nan 0.000 0.515 93 E N -0.177 120.031 120.200 0.014 0.000 2.345 93 E HA 0.465 4.815 4.350 -0.000 0.000 0.259 93 E C 1.735 178.353 176.600 0.029 0.000 1.117 93 E CA 0.217 56.630 56.400 0.021 0.000 0.913 93 E CB 0.606 30.314 29.700 0.013 0.000 1.057 93 E HN 0.522 nan 8.360 nan 0.000 0.432 94 T N 0.762 115.337 114.554 0.036 0.000 2.699 94 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 94 T C 0.947 175.659 174.700 0.021 0.000 1.036 94 T CA 1.290 63.415 62.100 0.042 0.000 1.147 94 T CB -0.154 68.741 68.868 0.045 0.000 0.862 94 T HN 0.251 nan 8.240 nan 0.000 0.446 95 N N 1.760 120.465 118.700 0.008 0.000 2.420 95 N HA 0.178 4.917 4.740 -0.000 0.000 0.249 95 N C -2.256 173.255 175.510 0.002 0.000 1.033 95 N CA -2.438 50.609 53.050 -0.004 0.000 0.944 95 N CB 1.647 40.129 38.487 -0.009 0.000 1.113 95 N HN -0.091 nan 8.380 nan 0.000 0.502 96 P HA -0.135 nan 4.420 nan 0.000 0.217 96 P C 0.697 177.994 177.300 -0.005 0.000 1.148 96 P CA 1.276 64.379 63.100 0.005 0.000 0.828 96 P CB 0.208 31.916 31.700 0.013 0.000 0.783 97 A N -0.254 122.561 122.820 -0.007 0.000 1.978 97 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 97 A C 1.749 179.327 177.584 -0.009 0.000 1.170 97 A CA 1.918 53.950 52.037 -0.009 0.000 0.636 97 A CB -1.052 17.942 19.000 -0.009 0.000 0.810 97 A HN 0.126 nan 8.150 nan 0.000 0.448 98 D N -0.274 120.122 120.400 -0.006 0.000 2.350 98 D HA 0.109 4.749 4.640 -0.000 0.000 0.213 98 D C 0.158 176.453 176.300 -0.009 0.000 1.031 98 D CA 0.234 54.230 54.000 -0.005 0.000 0.861 98 D CB 0.134 40.934 40.800 0.000 0.000 0.926 98 D HN 0.240 nan 8.370 nan 0.000 0.520 99 S N 1.382 117.076 115.700 -0.011 0.000 2.565 99 S HA 0.183 4.652 4.470 -0.000 0.000 0.276 99 S C 0.525 175.107 174.600 -0.031 0.000 1.326 99 S CA -0.435 57.755 58.200 -0.018 0.000 1.045 99 S CB 1.500 64.690 63.200 -0.016 0.000 0.918 99 S HN -0.068 nan 8.310 nan 0.000 0.505 100 K N 2.285 122.662 120.400 -0.037 0.000 2.118 100 K HA 0.420 4.740 4.320 -0.000 0.000 0.267 100 K C -2.704 173.855 176.600 -0.069 0.000 0.991 100 K CA -2.639 53.620 56.287 -0.047 0.000 0.916 100 K CB 0.281 32.757 32.500 -0.040 0.000 1.041 100 K HN 0.263 nan 8.250 nan 0.000 0.455 101 P HA 0.010 nan 4.420 nan 0.000 0.266 101 P C 0.658 177.893 177.300 -0.107 0.000 1.195 101 P CA 0.900 63.939 63.100 -0.102 0.000 0.768 101 P CB 0.470 32.120 31.700 -0.083 0.000 0.838 102 G N 1.251 109.964 108.800 -0.144 0.000 2.284 102 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 102 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 102 G C 0.377 175.192 174.900 -0.142 0.000 1.009 102 G CA 0.200 45.220 45.100 -0.133 0.000 0.625 102 G HN 0.793 nan 8.290 nan 0.000 0.501 103 T N -0.535 113.941 114.554 -0.130 0.000 2.874 103 T HA 0.705 5.055 4.350 -0.000 0.000 0.281 103 T C 1.716 176.338 174.700 -0.130 0.000 0.994 103 T CA -0.039 61.997 62.100 -0.107 0.000 1.015 103 T CB 1.657 70.485 68.868 -0.066 0.000 1.028 103 T HN 0.230 nan 8.240 nan 0.000 0.523 104 I N 0.460 120.999 120.570 -0.051 0.000 2.179 104 I HA -0.127 4.043 4.170 -0.000 0.000 0.242 104 I C 3.060 179.219 176.117 0.071 0.000 1.088 104 I CA 1.308 62.642 61.300 0.058 0.000 1.357 104 I CB -0.273 37.823 38.000 0.161 0.000 1.051 104 I HN 0.662 nan 8.210 nan 0.000 0.409 105 R N 0.387 120.918 120.500 0.050 0.000 2.115 105 R HA -0.032 4.308 4.340 -0.000 0.000 0.226 105 R C 2.383 178.676 176.300 -0.012 0.000 1.100 105 R CA 1.127 57.260 56.100 0.056 0.000 0.980 105 R CB -0.555 29.777 30.300 0.053 0.000 0.875 105 R HN 0.423 nan 8.270 nan 0.000 0.445 106 G N 0.931 109.692 108.800 -0.064 0.000 2.432 106 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 106 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 106 G C 0.817 175.619 174.900 -0.163 0.000 1.135 106 G CA 0.848 45.892 45.100 -0.094 0.000 0.767 106 G HN 0.201 nan 8.290 nan 0.000 0.550 107 D N -0.327 119.880 120.400 -0.321 0.000 2.240 107 D HA 0.076 4.716 4.640 -0.000 0.000 0.206 107 D C 1.415 177.408 176.300 -0.512 0.000 0.963 107 D CA 0.431 54.099 54.000 -0.553 0.000 0.863 107 D CB -0.000 40.177 40.800 -1.038 0.000 0.973 107 D HN 0.370 nan 8.370 nan 0.000 0.501 108 F N 0.144 120.097 119.950 0.005 0.000 2.706 108 F HA 0.204 4.731 4.527 -0.000 0.000 0.308 108 F C 0.990 176.800 175.800 0.016 0.000 1.095 108 F CA -0.795 57.212 58.000 0.012 0.000 1.244 108 F CB -0.003 39.010 39.000 0.020 0.000 1.063 108 F HN -0.017 nan 8.300 nan 0.000 0.582 109 C N -1.925 117.465 119.300 0.150 0.000 3.340 109 C HA 0.698 5.158 4.460 -0.000 0.000 0.333 109 C C 0.920 175.940 174.990 0.049 0.000 1.464 109 C CA -0.921 58.158 59.018 0.102 0.000 1.337 109 C CB 1.160 28.965 27.740 0.109 0.000 1.740 109 C HN 0.233 nan 8.230 nan 0.000 0.450 110 I N -0.299 120.290 120.570 0.031 0.000 4.033 110 I HA 0.210 4.380 4.170 -0.000 0.000 0.296 110 I C 0.698 176.813 176.117 -0.005 0.000 1.210 110 I CA 0.345 61.651 61.300 0.010 0.000 1.341 110 I CB 0.077 38.080 38.000 0.006 0.000 1.369 110 I HN 0.757 nan 8.210 nan 0.000 0.453 111 Q N 1.011 120.803 119.800 -0.015 0.000 2.309 111 Q HA 0.253 4.593 4.340 -0.000 0.000 0.264 111 Q C 0.595 176.566 176.000 -0.049 0.000 1.008 111 Q CA -0.231 55.550 55.803 -0.037 0.000 0.853 111 Q CB 3.165 31.870 28.738 -0.054 0.000 1.314 111 Q HN 0.058 nan 8.270 nan 0.000 0.448 112 V N 3.669 123.545 119.914 -0.063 0.000 2.568 112 V HA -0.144 3.975 4.120 -0.000 0.000 0.253 112 V C 1.345 177.367 176.094 -0.121 0.000 1.072 112 V CA 2.740 64.992 62.300 -0.081 0.000 1.084 112 V CB -0.362 31.396 31.823 -0.108 0.000 0.676 112 V HN 0.966 nan 8.190 nan 0.000 0.469 113 G N -0.431 108.273 108.800 -0.160 0.000 2.650 113 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.214 113 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.214 113 G C 0.883 175.564 174.900 -0.365 0.000 1.136 113 G CA -0.120 44.834 45.100 -0.245 0.000 0.789 113 G HN 0.417 nan 8.290 nan 0.000 0.536 114 R N 0.974 121.348 120.500 -0.209 0.000 2.644 114 R HA 0.147 4.487 4.340 -0.000 0.000 0.271 114 R C -0.502 175.814 176.300 0.026 0.000 1.687 114 R CA -0.426 55.585 56.100 -0.148 0.000 1.655 114 R CB 0.282 30.501 30.300 -0.136 0.000 1.285 114 R HN 0.370 nan 8.270 nan 0.000 0.643 115 N N 1.963 120.727 118.700 0.106 0.000 2.458 115 N HA 0.017 4.757 4.740 -0.000 0.000 0.274 115 N C 1.187 176.794 175.510 0.162 0.000 1.242 115 N CA -0.363 52.757 53.050 0.116 0.000 0.904 115 N CB -0.461 38.078 38.487 0.088 0.000 1.206 115 N HN 0.633 nan 8.380 nan 0.000 0.510 116 I N -3.701 116.980 120.570 0.186 0.000 3.349 116 I HA -0.399 3.771 4.170 -0.000 0.000 0.216 116 I C -0.323 175.884 176.117 0.150 0.000 0.537 116 I CA 1.529 62.931 61.300 0.169 0.000 1.300 116 I CB -1.075 37.007 38.000 0.137 0.000 1.051 116 I HN 0.339 nan 8.210 nan 0.000 0.335 117 I N -0.746 119.920 120.570 0.160 0.000 3.006 117 I HA 0.573 4.742 4.170 -0.000 0.000 0.306 117 I C -0.868 175.355 176.117 0.176 0.000 1.250 117 I CA -0.926 60.455 61.300 0.135 0.000 0.996 117 I CB 2.125 40.195 38.000 0.117 0.000 1.261 117 I HN 0.269 nan 8.210 nan 0.000 0.442 118 H N 3.747 122.851 119.070 0.057 0.000 2.637 118 H HA 0.820 5.376 4.556 -0.000 0.000 0.363 118 H C -1.008 174.343 175.328 0.038 0.000 1.131 118 H CA -0.328 55.786 56.048 0.110 0.000 1.183 118 H CB 2.139 31.995 29.762 0.157 0.000 1.637 118 H HN 0.713 nan 8.280 nan 0.000 0.531 119 G N 2.217 110.536 108.800 -0.801 0.000 2.701 119 G HA2 0.397 4.356 3.960 -0.000 0.000 0.300 119 G HA3 0.397 4.356 3.960 -0.000 0.000 0.300 119 G C -1.079 173.528 174.900 -0.489 0.000 1.410 119 G CA -0.826 43.981 45.100 -0.487 0.000 1.014 119 G HN 0.692 nan 8.290 nan 0.000 0.509 120 S N 0.545 116.173 115.700 -0.120 0.000 2.558 120 S HA 0.102 4.572 4.470 -0.000 0.000 0.288 120 S C 0.995 175.612 174.600 0.029 0.000 1.318 120 S CA 0.398 58.645 58.200 0.080 0.000 1.056 120 S CB 1.129 64.431 63.200 0.170 0.000 0.853 120 S HN 0.812 nan 8.310 nan 0.000 0.505 121 D N -0.236 120.204 120.400 0.067 0.000 2.339 121 D HA 0.089 4.729 4.640 -0.000 0.000 0.217 121 D C 0.471 176.802 176.300 0.052 0.000 1.050 121 D CA 0.001 54.035 54.000 0.055 0.000 0.856 121 D CB -0.001 40.844 40.800 0.075 0.000 0.922 121 D HN 0.413 nan 8.370 nan 0.000 0.518 122 S N -2.026 113.708 115.700 0.057 0.000 2.587 122 S HA 0.320 4.790 4.470 -0.000 0.000 0.269 122 S C 0.552 175.181 174.600 0.050 0.000 1.154 122 S CA -0.510 57.718 58.200 0.047 0.000 0.824 122 S CB 1.311 64.537 63.200 0.044 0.000 1.118 122 S HN -0.200 nan 8.310 nan 0.000 0.462 123 V N 1.935 121.874 119.914 0.041 0.000 2.343 123 V HA -0.135 3.985 4.120 -0.000 0.000 0.247 123 V C 2.764 178.883 176.094 0.043 0.000 1.051 123 V CA 2.360 64.684 62.300 0.040 0.000 1.036 123 V CB -0.897 30.944 31.823 0.031 0.000 0.654 123 V HN 0.991 nan 8.190 nan 0.000 0.451 124 K N 0.103 120.525 120.400 0.037 0.000 2.032 124 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 124 K C 2.347 178.970 176.600 0.038 0.000 1.048 124 K CA 2.018 58.324 56.287 0.033 0.000 0.927 124 K CB -0.206 32.310 32.500 0.027 0.000 0.712 124 K HN 0.499 nan 8.250 nan 0.000 0.441 125 S N 0.659 116.388 115.700 0.048 0.000 2.368 125 S HA -0.135 4.334 4.470 -0.000 0.000 0.225 125 S C 2.076 176.723 174.600 0.079 0.000 1.030 125 S CA 1.097 59.330 58.200 0.055 0.000 0.999 125 S CB -0.325 62.922 63.200 0.077 0.000 0.844 125 S HN 0.510 nan 8.310 nan 0.000 0.459 126 A N 2.209 125.090 122.820 0.101 0.000 1.892 126 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 126 A C 2.115 179.765 177.584 0.111 0.000 1.188 126 A CA 1.544 53.662 52.037 0.135 0.000 0.631 126 A CB -0.580 18.485 19.000 0.109 0.000 0.822 126 A HN 0.340 nan 8.150 nan 0.000 0.447 127 E N -0.238 120.006 120.200 0.074 0.000 2.110 127 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 127 E C 1.986 178.618 176.600 0.054 0.000 0.988 127 E CA 1.331 57.768 56.400 0.061 0.000 0.804 127 E CB -0.326 29.398 29.700 0.041 0.000 0.745 127 E HN 0.726 nan 8.360 nan 0.000 0.458 128 K N 1.102 121.525 120.400 0.038 0.000 2.025 128 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 128 K C 1.887 178.494 176.600 0.012 0.000 1.049 128 K CA 1.229 57.523 56.287 0.013 0.000 0.933 128 K CB 0.045 32.540 32.500 -0.009 0.000 0.714 128 K HN 0.063 nan 8.250 nan 0.000 0.438 129 E N 0.600 120.812 120.200 0.020 0.000 2.077 129 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 129 E C 2.131 178.735 176.600 0.007 0.000 0.989 129 E CA 1.293 57.683 56.400 -0.018 0.000 0.800 129 E CB -0.108 29.561 29.700 -0.051 0.000 0.746 129 E HN 0.321 nan 8.360 nan 0.000 0.452 130 I N 0.996 121.630 120.570 0.106 0.000 2.208 130 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 130 I C 2.298 178.564 176.117 0.249 0.000 1.097 130 I CA 0.968 62.415 61.300 0.245 0.000 1.363 130 I CB -0.167 37.953 38.000 0.200 0.000 1.051 130 I HN 0.013 nan 8.210 nan 0.000 0.413 131 S N 0.642 116.425 115.700 0.138 0.000 2.402 131 S HA -0.137 4.333 4.470 -0.000 0.000 0.229 131 S C 1.862 176.506 174.600 0.074 0.000 1.021 131 S CA 0.974 59.236 58.200 0.103 0.000 0.974 131 S CB -0.330 62.900 63.200 0.050 0.000 0.800 131 S HN 0.306 nan 8.310 nan 0.000 0.484 132 L N 0.178 121.422 121.223 0.035 0.000 2.027 132 L HA 0.062 4.402 4.340 -0.000 0.000 0.206 132 L C 1.608 178.437 176.870 -0.068 0.000 1.074 132 L CA 1.662 56.446 54.840 -0.095 0.000 0.745 132 L CB -0.579 41.345 42.059 -0.226 0.000 0.898 132 L HN 0.363 nan 8.230 nan 0.000 0.433 133 W N -1.858 119.376 121.300 -0.110 0.000 2.812 133 W HA 0.204 4.863 4.660 -0.000 0.000 0.263 133 W C 0.208 176.495 176.519 -0.387 0.000 1.284 133 W CA -0.244 56.975 57.345 -0.211 0.000 1.430 133 W CB 0.011 29.247 29.460 -0.373 0.000 1.088 133 W HN -0.130 nan 8.180 nan 0.000 0.623 134 F N 0.494 120.587 119.950 0.237 0.000 2.565 134 F HA 0.381 4.907 4.527 -0.000 0.000 0.313 134 F C 0.320 176.175 175.800 0.091 0.000 1.091 134 F CA -1.654 56.441 58.000 0.158 0.000 0.915 134 F CB 1.290 40.383 39.000 0.154 0.000 1.208 134 F HN -0.532 nan 8.300 nan 0.000 0.453 135 K N 2.946 123.508 120.400 0.271 0.000 2.154 135 K HA 0.269 4.589 4.320 -0.000 0.000 0.264 135 K C -1.986 174.709 176.600 0.158 0.000 1.008 135 K CA -1.450 54.932 56.287 0.158 0.000 0.937 135 K CB 0.766 33.331 32.500 0.109 0.000 1.002 135 K HN 0.214 nan 8.250 nan 0.000 0.469 136 P HA -0.239 nan 4.420 nan 0.000 0.216 136 P C 0.739 178.072 177.300 0.054 0.000 1.150 136 P CA 1.236 64.376 63.100 0.068 0.000 0.837 136 P CB 0.139 31.868 31.700 0.047 0.000 0.786 137 E N 0.364 120.599 120.200 0.059 0.000 2.516 137 E HA -0.153 4.197 4.350 -0.000 0.000 0.199 137 E C 0.926 177.562 176.600 0.058 0.000 1.069 137 E CA 0.884 57.313 56.400 0.048 0.000 0.876 137 E CB -0.654 29.072 29.700 0.043 0.000 0.843 137 E HN 0.417 nan 8.360 nan 0.000 0.530 138 E N 0.705 120.958 120.200 0.089 0.000 2.474 138 E HA 0.176 4.525 4.350 -0.000 0.000 0.194 138 E C 0.266 176.866 176.600 0.000 0.000 1.041 138 E CA -0.097 56.368 56.400 0.108 0.000 0.874 138 E CB 0.353 30.227 29.700 0.289 0.000 0.914 138 E HN 0.256 nan 8.360 nan 0.000 0.498 139 L N 2.243 123.447 121.223 -0.031 0.000 2.265 139 L HA 0.244 4.584 4.340 -0.000 0.000 0.288 139 L C -0.281 176.568 176.870 -0.036 0.000 1.058 139 L CA -0.644 54.139 54.840 -0.095 0.000 0.809 139 L CB 1.315 43.321 42.059 -0.088 0.000 1.179 139 L HN -0.173 nan 8.230 nan 0.000 0.429 140 V N 2.676 122.579 119.914 -0.019 0.000 2.383 140 V HA 0.228 4.348 4.120 -0.000 0.000 0.275 140 V C -0.213 175.951 176.094 0.116 0.000 1.036 140 V CA -0.612 61.727 62.300 0.066 0.000 0.889 140 V CB 1.436 33.317 31.823 0.097 0.000 0.985 140 V HN 0.594 nan 8.190 nan 0.000 0.459 141 D N 4.711 125.164 120.400 0.089 0.000 2.193 141 D HA 0.612 5.252 4.640 -0.000 0.000 0.244 141 D C -0.684 175.699 176.300 0.137 0.000 1.064 141 D CA 0.214 54.230 54.000 0.026 0.000 0.845 141 D CB 1.835 42.624 40.800 -0.019 0.000 1.148 141 D HN 0.611 nan 8.370 nan 0.000 0.464 142 Y N -1.209 119.078 120.300 -0.021 0.000 2.689 142 Y HA 0.473 5.023 4.550 -0.000 0.000 0.333 142 Y C -1.169 174.729 175.900 -0.003 0.000 1.208 142 Y CA -1.356 56.736 58.100 -0.012 0.000 1.055 142 Y CB 1.375 39.831 38.460 -0.007 0.000 1.304 142 Y HN 0.024 nan 8.280 nan 0.000 0.455 143 K N 1.434 121.885 120.400 0.085 0.000 2.292 143 K HA 0.615 4.935 4.320 -0.000 0.000 0.257 143 K C -0.940 175.747 176.600 0.146 0.000 0.940 143 K CA -0.685 55.592 56.287 -0.017 0.000 0.811 143 K CB 1.532 33.996 32.500 -0.061 0.000 1.120 143 K HN 0.835 nan 8.250 nan 0.000 0.428 144 S N 2.203 117.990 115.700 0.144 0.000 2.549 144 S HA -0.043 4.426 4.470 -0.000 0.000 0.283 144 S C 1.503 176.241 174.600 0.229 0.000 1.320 144 S CA -0.737 57.611 58.200 0.247 0.000 1.058 144 S CB 0.324 63.679 63.200 0.259 0.000 0.882 144 S HN 0.868 nan 8.310 nan 0.000 0.498 145 C N 1.404 120.830 119.300 0.209 0.000 2.432 145 C HA 0.156 4.616 4.460 -0.000 0.000 0.282 145 C C 1.952 177.087 174.990 0.241 0.000 1.388 145 C CA 0.266 59.398 59.018 0.190 0.000 1.777 145 C CB -1.836 25.997 27.740 0.155 0.000 1.882 145 C HN 0.856 nan 8.230 nan 0.000 0.520 146 A N -0.704 122.266 122.820 0.250 0.000 2.345 146 A HA 0.157 4.477 4.320 -0.000 0.000 0.225 146 A C 1.685 179.418 177.584 0.248 0.000 1.243 146 A CA 0.641 52.858 52.037 0.300 0.000 0.875 146 A CB -1.124 18.002 19.000 0.210 0.000 0.929 146 A HN 0.790 nan 8.150 nan 0.000 0.502 147 H N 1.031 120.187 119.070 0.144 0.000 2.321 147 H HA -0.192 4.364 4.556 -0.000 0.000 0.295 147 H C 1.060 176.436 175.328 0.080 0.000 1.102 147 H CA 2.443 58.576 56.048 0.143 0.000 1.266 147 H CB 0.168 30.009 29.762 0.133 0.000 1.363 147 H HN 0.395 nan 8.280 nan 0.000 0.492 148 D N -0.976 119.449 120.400 0.041 0.000 2.348 148 D HA -0.121 4.519 4.640 -0.000 0.000 0.216 148 D C 1.179 177.202 176.300 -0.463 0.000 0.970 148 D CA 0.697 54.562 54.000 -0.226 0.000 0.889 148 D CB -0.336 40.253 40.800 -0.351 0.000 0.912 148 D HN 0.613 nan 8.370 nan 0.000 0.524 149 W N -0.017 121.267 121.300 -0.027 0.000 3.211 149 W HA 0.092 4.752 4.660 -0.000 0.000 0.292 149 W C 1.835 178.260 176.519 -0.156 0.000 1.268 149 W CA -0.182 57.124 57.345 -0.066 0.000 1.702 149 W CB 0.417 29.852 29.460 -0.042 0.000 1.092 149 W HN -0.215 nan 8.180 nan 0.000 0.643 150 V N -1.564 118.274 119.914 -0.125 0.000 3.263 150 V HA 0.072 4.191 4.120 -0.000 0.000 0.248 150 V C -0.449 175.225 176.094 -0.699 0.000 1.145 150 V CA 0.720 62.755 62.300 -0.441 0.000 1.107 150 V CB -0.291 31.152 31.823 -0.634 0.000 0.797 150 V HN -0.156 nan 8.190 nan 0.000 0.467 151 Y N 0.098 120.264 120.300 -0.223 0.000 2.499 151 Y HA 0.523 5.072 4.550 -0.000 0.000 0.347 151 Y C 0.549 176.359 175.900 -0.151 0.000 0.987 151 Y CA -1.656 56.323 58.100 -0.201 0.000 1.044 151 Y CB 1.030 39.303 38.460 -0.312 0.000 1.245 151 Y HN 0.076 nan 8.280 nan 0.000 0.461 152 E N 0.000 120.250 120.200 0.083 0.000 2.725 152 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 152 E CA 0.000 56.410 56.400 0.017 0.000 0.976 152 E CB 0.000 29.715 29.700 0.024 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440