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 3m7n_1_G DATA FIRST_RESID 4 DATA SEQUENCE DILVDIKRDY VLSKLRDNER IDGRGFDEFR KVEIIPNVIE KAEGSALVKL DATA SEQUENCE GDTQVVVGVK MQPGEPYPDT PDRGVIIVNA ELVPLASPTF EPGPPDENSI DATA SEQUENCE ELARVVDRGI RESEAVDLSK LVIEEGEKVW IVFVDIHALD DDGNLLDASA DATA SEQUENCE LAAIAALMNT KVPAERFDLG EDYLLPVRDL PVSVTSLIVG NKYLVDPSRE DATA SEQUENCE EMSVGDTTLT ITTDKDDNVV AMQKSGGYLL DEKLFDELLD VSINCARKLR DATA SEQUENCE EKFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.295 176.300 -0.008 0.000 2.045 4 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 4 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 5 I N 1.525 122.091 120.570 -0.007 0.000 2.142 5 I HA -0.184 3.986 4.170 -0.000 0.000 0.240 5 I C 2.358 178.472 176.117 -0.006 0.000 1.078 5 I CA 1.006 62.303 61.300 -0.005 0.000 1.343 5 I CB -0.320 37.677 38.000 -0.006 0.000 1.046 5 I HN 0.133 nan 8.210 nan 0.000 0.405 6 L N 0.168 121.385 121.223 -0.010 0.000 2.081 6 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 6 L C 2.594 179.459 176.870 -0.008 0.000 1.080 6 L CA 1.088 55.920 54.840 -0.013 0.000 0.754 6 L CB -0.606 41.440 42.059 -0.020 0.000 0.893 6 L HN 0.130 nan 8.230 nan 0.000 0.433 7 V N -0.472 119.437 119.914 -0.008 0.000 2.407 7 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 7 V C 2.114 178.212 176.094 0.006 0.000 1.055 7 V CA 1.838 64.136 62.300 -0.004 0.000 1.049 7 V CB -0.549 31.269 31.823 -0.008 0.000 0.662 7 V HN 0.448 nan 8.190 nan 0.000 0.455 8 D N 0.141 120.545 120.400 0.006 0.000 2.097 8 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 8 D C 2.171 178.483 176.300 0.020 0.000 0.989 8 D CA 1.223 55.230 54.000 0.012 0.000 0.827 8 D CB -0.156 40.649 40.800 0.008 0.000 0.966 8 D HN 0.270 nan 8.370 nan 0.000 0.456 9 I N 0.944 121.524 120.570 0.018 0.000 2.226 9 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 9 I C 2.291 178.439 176.117 0.052 0.000 1.100 9 I CA 0.982 62.299 61.300 0.028 0.000 1.374 9 I CB -0.836 37.171 38.000 0.012 0.000 1.057 9 I HN -0.030 nan 8.210 nan 0.000 0.413 10 K N 1.489 121.913 120.400 0.039 0.000 2.097 10 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 10 K C 2.262 178.922 176.600 0.101 0.000 1.049 10 K CA 1.270 57.596 56.287 0.066 0.000 0.933 10 K CB -0.360 32.156 32.500 0.026 0.000 0.717 10 K HN 0.137 nan 8.250 nan 0.000 0.442 11 R N 0.382 120.917 120.500 0.058 0.000 2.096 11 R HA -0.185 4.155 4.340 -0.000 0.000 0.240 11 R C 1.295 177.625 176.300 0.051 0.000 1.139 11 R CA 2.216 58.344 56.100 0.046 0.000 0.952 11 R CB -0.429 29.886 30.300 0.025 0.000 0.854 11 R HN 0.230 nan 8.270 nan 0.000 0.436 12 D N -0.459 119.976 120.400 0.059 0.000 2.106 12 D HA -0.218 4.421 4.640 -0.000 0.000 0.191 12 D C 1.618 177.961 176.300 0.073 0.000 0.997 12 D CA 1.408 55.442 54.000 0.056 0.000 0.834 12 D CB -0.532 40.303 40.800 0.060 0.000 0.956 12 D HN 0.308 nan 8.370 nan 0.000 0.448 13 Y N 1.225 121.523 120.300 -0.004 0.000 2.165 13 Y HA -0.220 4.330 4.550 0.001 0.000 0.286 13 Y C 2.202 178.101 175.900 -0.001 0.000 1.155 13 Y CA 1.120 59.217 58.100 -0.004 0.000 1.164 13 Y CB -0.276 38.180 38.460 -0.007 0.000 0.978 13 Y HN -0.179 nan 8.280 nan 0.000 0.513 14 V N 0.333 120.275 119.914 0.047 0.000 2.343 14 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 14 V C 2.385 178.433 176.094 -0.076 0.000 1.051 14 V CA 2.020 64.305 62.300 -0.027 0.000 1.036 14 V CB -0.748 31.099 31.823 0.040 0.000 0.654 14 V HN 0.429 nan 8.190 nan 0.000 0.451 15 L N -0.155 121.039 121.223 -0.048 0.000 2.093 15 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 15 L C 2.714 179.540 176.870 -0.074 0.000 1.085 15 L CA 1.604 56.417 54.840 -0.045 0.000 0.755 15 L CB -0.690 41.355 42.059 -0.024 0.000 0.904 15 L HN 0.385 nan 8.230 nan 0.000 0.435 16 S N 0.044 115.677 115.700 -0.112 0.000 2.370 16 S HA -0.178 4.291 4.470 -0.000 0.000 0.226 16 S C 2.048 176.556 174.600 -0.152 0.000 1.033 16 S CA 1.326 59.449 58.200 -0.129 0.000 1.011 16 S CB -0.009 63.097 63.200 -0.156 0.000 0.852 16 S HN 0.296 nan 8.310 nan 0.000 0.457 17 K N 0.854 121.116 120.400 -0.230 0.000 2.228 17 K HA 0.131 4.451 4.320 -0.000 0.000 0.202 17 K C 2.114 178.688 176.600 -0.044 0.000 1.051 17 K CA 0.289 56.468 56.287 -0.180 0.000 0.960 17 K CB -0.553 31.779 32.500 -0.280 0.000 0.743 17 K HN 0.406 nan 8.250 nan 0.000 0.458 18 L N 1.143 122.354 121.223 -0.020 0.000 2.017 18 L HA -0.186 4.153 4.340 -0.000 0.000 0.208 18 L C 2.501 179.371 176.870 0.001 0.000 1.073 18 L CA 1.367 56.234 54.840 0.046 0.000 0.745 18 L CB -0.153 41.906 42.059 -0.001 0.000 0.894 18 L HN 0.192 nan 8.230 nan 0.000 0.432 19 R N -0.126 120.355 120.500 -0.031 0.000 2.103 19 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 19 R C 1.188 177.475 176.300 -0.023 0.000 1.142 19 R CA 1.651 57.729 56.100 -0.036 0.000 0.960 19 R CB -0.379 29.899 30.300 -0.038 0.000 0.858 19 R HN 0.427 nan 8.270 nan 0.000 0.439 20 D N 0.283 120.674 120.400 -0.015 0.000 2.324 20 D HA 0.007 4.647 4.640 -0.000 0.000 0.235 20 D C -0.403 175.920 176.300 0.038 0.000 1.095 20 D CA 0.190 54.188 54.000 -0.003 0.000 0.871 20 D CB -0.414 40.374 40.800 -0.021 0.000 0.906 20 D HN 0.166 nan 8.370 nan 0.000 0.522 21 N N 1.486 120.231 118.700 0.076 0.000 2.714 21 N HA -0.215 4.525 4.740 -0.000 0.000 0.253 21 N C -1.074 174.648 175.510 0.354 0.000 1.024 21 N CA 0.801 53.979 53.050 0.213 0.000 0.726 21 N CB -0.802 37.748 38.487 0.106 0.000 0.908 21 N HN 0.507 nan 8.380 nan 0.000 0.542 22 E N -1.110 119.230 120.200 0.234 0.000 2.335 22 E HA 0.418 4.768 4.350 -0.000 0.000 0.280 22 E C -0.913 175.590 176.600 -0.161 0.000 0.918 22 E CA -1.087 55.266 56.400 -0.078 0.000 0.765 22 E CB 1.668 31.325 29.700 -0.072 0.000 1.218 22 E HN 0.094 nan 8.360 nan 0.000 0.425 23 R N 1.729 121.991 120.500 -0.397 0.000 2.539 23 R HA 0.255 4.595 4.340 -0.000 0.000 0.275 23 R C 1.583 177.802 176.300 -0.135 0.000 1.077 23 R CA -0.125 55.825 56.100 -0.250 0.000 1.097 23 R CB 0.699 30.798 30.300 -0.334 0.000 1.018 23 R HN 0.728 nan 8.270 nan 0.000 0.483 24 I N -0.874 119.661 120.570 -0.058 0.000 2.502 24 I HA -0.231 3.939 4.170 -0.000 0.000 0.258 24 I C 0.701 176.844 176.117 0.044 0.000 1.172 24 I CA 1.602 62.927 61.300 0.042 0.000 1.430 24 I CB -0.318 37.793 38.000 0.185 0.000 1.086 24 I HN 0.596 nan 8.210 nan 0.000 0.440 25 D N 0.409 120.799 120.400 -0.017 0.000 2.440 25 D HA 0.175 4.815 4.640 -0.000 0.000 0.216 25 D C 1.524 177.793 176.300 -0.052 0.000 1.150 25 D CA 0.245 54.234 54.000 -0.019 0.000 0.832 25 D CB 0.209 40.998 40.800 -0.018 0.000 0.992 25 D HN 0.462 nan 8.370 nan 0.000 0.502 26 G N 0.978 109.726 108.800 -0.088 0.000 2.168 26 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.263 26 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.263 26 G C 0.375 175.192 174.900 -0.138 0.000 0.977 26 G CA 0.157 45.191 45.100 -0.109 0.000 0.659 26 G HN 0.471 nan 8.290 nan 0.000 0.533 27 R N 0.271 120.677 120.500 -0.156 0.000 2.738 27 R HA 0.457 4.797 4.340 -0.000 0.000 0.268 27 R C 1.321 177.463 176.300 -0.264 0.000 1.062 27 R CA 0.576 56.582 56.100 -0.158 0.000 1.158 27 R CB 0.317 30.540 30.300 -0.128 0.000 1.046 27 R HN 0.332 nan 8.270 nan 0.000 0.493 28 G N 0.643 109.330 108.800 -0.188 0.000 2.444 28 G HA2 0.131 4.091 3.960 -0.000 0.000 0.268 28 G HA3 0.131 4.091 3.960 -0.000 0.000 0.268 28 G C 0.141 174.916 174.900 -0.209 0.000 1.203 28 G CA -0.618 44.356 45.100 -0.212 0.000 0.835 28 G HN 0.611 nan 8.290 nan 0.000 0.543 29 F N 0.077 119.991 119.950 -0.060 0.000 2.411 29 F HA -0.076 4.452 4.527 0.002 0.000 0.299 29 F C 2.064 177.873 175.800 0.014 0.000 1.077 29 F CA 1.319 59.263 58.000 -0.092 0.000 1.439 29 F CB 0.276 39.123 39.000 -0.254 0.000 1.085 29 F HN 0.482 nan 8.300 nan 0.000 0.564 30 D N -0.385 120.125 120.400 0.185 0.000 2.501 30 D HA 0.002 4.642 4.640 -0.000 0.000 0.226 30 D C -0.015 176.373 176.300 0.147 0.000 1.198 30 D CA -0.035 54.093 54.000 0.213 0.000 0.830 30 D CB -0.511 40.430 40.800 0.235 0.000 1.014 30 D HN 0.371 nan 8.370 nan 0.000 0.496 31 E N 0.555 120.799 120.200 0.074 0.000 2.129 31 E HA 0.243 4.593 4.350 -0.000 0.000 0.268 31 E C -0.957 175.677 176.600 0.056 0.000 0.900 31 E CA -0.724 55.726 56.400 0.084 0.000 0.755 31 E CB 0.713 30.430 29.700 0.029 0.000 1.117 31 E HN -0.144 nan 8.360 nan 0.000 0.410 32 F N 2.904 122.873 119.950 0.032 0.000 2.506 32 F HA 0.160 4.687 4.527 0.000 0.000 0.351 32 F C 1.265 177.075 175.800 0.017 0.000 1.136 32 F CA 0.175 58.193 58.000 0.030 0.000 1.298 32 F CB 0.622 39.643 39.000 0.035 0.000 1.145 32 F HN 0.462 nan 8.300 nan 0.000 0.593 33 R N 1.302 121.897 120.500 0.158 0.000 2.822 33 R HA 0.127 4.467 4.340 -0.000 0.000 0.277 33 R C -0.318 176.061 176.300 0.132 0.000 1.102 33 R CA -0.764 55.399 56.100 0.105 0.000 1.207 33 R CB 0.127 30.465 30.300 0.065 0.000 1.139 33 R HN 0.466 nan 8.270 nan 0.000 0.557 34 K N 0.621 121.068 120.400 0.078 0.000 2.472 34 K HA 0.024 4.344 4.320 -0.000 0.000 0.280 34 K C -0.919 175.718 176.600 0.061 0.000 1.028 34 K CA 0.083 56.406 56.287 0.058 0.000 1.045 34 K CB 0.308 32.828 32.500 0.033 0.000 0.902 34 K HN 0.231 nan 8.250 nan 0.000 0.478 35 V N 4.316 124.255 119.914 0.042 0.000 2.547 35 V HA 0.348 4.468 4.120 -0.000 0.000 0.299 35 V C -0.476 175.607 176.094 -0.019 0.000 1.040 35 V CA -0.558 61.754 62.300 0.020 0.000 0.913 35 V CB 1.536 33.356 31.823 -0.005 0.000 0.992 35 V HN 0.908 nan 8.190 nan 0.000 0.449 36 E N 3.563 123.745 120.200 -0.030 0.000 2.287 36 E HA 0.523 4.873 4.350 -0.000 0.000 0.274 36 E C -1.735 174.821 176.600 -0.073 0.000 0.896 36 E CA -0.502 55.867 56.400 -0.050 0.000 0.788 36 E CB 1.735 31.420 29.700 -0.025 0.000 1.244 36 E HN 0.645 nan 8.360 nan 0.000 0.408 37 I N 5.722 126.219 120.570 -0.122 0.000 2.390 37 I HA 0.328 4.498 4.170 -0.000 0.000 0.283 37 I C -0.867 175.181 176.117 -0.116 0.000 1.016 37 I CA -0.831 60.376 61.300 -0.154 0.000 1.151 37 I CB 1.013 38.820 38.000 -0.322 0.000 1.293 37 I HN 0.422 nan 8.210 nan 0.000 0.458 38 I N 8.731 129.259 120.570 -0.071 0.000 2.330 38 I HA 0.388 4.558 4.170 -0.000 0.000 0.286 38 I C -2.268 173.827 176.117 -0.038 0.000 1.025 38 I CA -1.959 59.311 61.300 -0.050 0.000 1.197 38 I CB 0.595 38.577 38.000 -0.031 0.000 1.358 38 I HN 0.253 nan 8.210 nan 0.000 0.467 39 P HA 0.260 nan 4.420 nan 0.000 0.275 39 P C -0.262 177.030 177.300 -0.014 0.000 1.266 39 P CA -0.439 62.648 63.100 -0.022 0.000 0.793 39 P CB 0.274 31.962 31.700 -0.021 0.000 1.074 40 N N -2.295 116.401 118.700 -0.007 0.000 2.693 40 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 40 N C 0.443 175.949 175.510 -0.007 0.000 1.119 40 N CA 0.004 53.050 53.050 -0.007 0.000 0.717 40 N CB -1.799 36.683 38.487 -0.008 0.000 1.071 40 N HN 0.068 nan 8.380 nan 0.000 0.555 41 V N -0.619 119.291 119.914 -0.007 0.000 2.913 41 V HA -0.078 4.042 4.120 -0.000 0.000 0.260 41 V C 0.810 176.899 176.094 -0.009 0.000 1.098 41 V CA 1.240 63.535 62.300 -0.008 0.000 1.121 41 V CB -0.194 31.625 31.823 -0.006 0.000 0.714 41 V HN 0.317 nan 8.190 nan 0.000 0.487 42 I N 0.682 121.248 120.570 -0.007 0.000 2.668 42 I HA 0.302 4.472 4.170 -0.000 0.000 0.276 42 I C -0.053 176.060 176.117 -0.006 0.000 1.139 42 I CA -0.777 60.517 61.300 -0.009 0.000 1.133 42 I CB 0.942 38.935 38.000 -0.011 0.000 1.327 42 I HN 0.123 nan 8.210 nan 0.000 0.520 43 E N 4.625 124.820 120.200 -0.008 0.000 2.438 43 E HA 0.182 4.532 4.350 -0.000 0.000 0.261 43 E C 0.711 177.307 176.600 -0.006 0.000 1.103 43 E CA -0.064 56.332 56.400 -0.007 0.000 0.959 43 E CB 0.306 30.001 29.700 -0.008 0.000 0.958 43 E HN 0.359 nan 8.360 nan 0.000 0.447 44 K N -1.544 118.854 120.400 -0.003 0.000 2.925 44 K HA -0.181 4.139 4.320 -0.000 0.000 0.386 44 K C 0.166 176.771 176.600 0.009 0.000 0.550 44 K CA 0.942 57.229 56.287 -0.001 0.000 1.700 44 K CB -1.311 31.186 32.500 -0.005 0.000 0.970 44 K HN 0.624 nan 8.250 nan 0.000 0.445 45 A N 2.079 124.904 122.820 0.008 0.000 2.371 45 A HA 0.226 4.545 4.320 -0.000 0.000 0.257 45 A C 1.237 178.830 177.584 0.015 0.000 1.089 45 A CA 0.142 52.190 52.037 0.018 0.000 0.794 45 A CB 0.305 19.314 19.000 0.016 0.000 1.029 45 A HN 0.289 nan 8.150 nan 0.000 0.488 46 E N 1.574 121.788 120.200 0.023 0.000 2.285 46 E HA 0.084 4.434 4.350 -0.000 0.000 0.194 46 E C 0.807 177.395 176.600 -0.019 0.000 0.997 46 E CA 1.022 57.420 56.400 -0.004 0.000 0.845 46 E CB -0.154 29.541 29.700 -0.009 0.000 0.782 46 E HN 0.706 nan 8.360 nan 0.000 0.491 47 G N 0.292 109.091 108.800 -0.001 0.000 2.704 47 G HA2 0.502 4.462 3.960 -0.000 0.000 0.293 47 G HA3 0.502 4.462 3.960 -0.000 0.000 0.293 47 G C -1.124 173.785 174.900 0.015 0.000 1.421 47 G CA -0.111 44.989 45.100 -0.000 0.000 0.870 47 G HN 0.236 nan 8.290 nan 0.000 0.492 48 S N -1.459 114.250 115.700 0.016 0.000 2.622 48 S HA 0.888 5.358 4.470 -0.000 0.000 0.275 48 S C -0.901 173.709 174.600 0.017 0.000 1.112 48 S CA 0.029 58.241 58.200 0.020 0.000 0.837 48 S CB 1.153 64.361 63.200 0.013 0.000 1.082 48 S HN 2.633 nan 8.310 nan 0.000 0.456 49 A N 0.639 123.472 122.820 0.021 0.000 2.594 49 A HA 0.755 5.075 4.320 -0.000 0.000 0.296 49 A C -1.783 175.810 177.584 0.017 0.000 1.061 49 A CA -0.648 51.397 52.037 0.014 0.000 0.689 49 A CB 1.340 20.353 19.000 0.021 0.000 1.280 49 A HN 1.966 nan 8.150 nan 0.000 0.406 50 L N 1.816 123.042 121.223 0.004 0.000 2.329 50 L HA 0.881 5.221 4.340 -0.000 0.000 0.279 50 L C -1.248 175.623 176.870 0.002 0.000 1.014 50 L CA -0.442 54.404 54.840 0.011 0.000 0.814 50 L CB 1.908 43.971 42.059 0.007 0.000 1.257 50 L HN 0.548 nan 8.230 nan 0.000 0.424 51 V N 4.627 124.552 119.914 0.017 0.000 2.588 51 V HA 0.539 4.659 4.120 -0.000 0.000 0.304 51 V C -0.614 175.497 176.094 0.028 0.000 1.042 51 V CA -0.781 61.527 62.300 0.013 0.000 0.877 51 V CB 1.884 33.724 31.823 0.029 0.000 0.996 51 V HN 0.773 nan 8.190 nan 0.000 0.425 52 K N 4.825 125.238 120.400 0.020 0.000 2.221 52 K HA 0.776 5.095 4.320 -0.000 0.000 0.258 52 K C -1.328 175.299 176.600 0.045 0.000 0.944 52 K CA -0.877 55.430 56.287 0.033 0.000 0.823 52 K CB 2.662 35.176 32.500 0.023 0.000 1.113 52 K HN 0.411 nan 8.250 nan 0.000 0.431 53 L N 2.028 123.290 121.223 0.064 0.000 2.471 53 L HA 0.378 4.717 4.340 -0.000 0.000 0.263 53 L C 0.315 177.230 176.870 0.076 0.000 0.985 53 L CA 0.590 55.486 54.840 0.093 0.000 0.868 53 L CB 0.987 43.125 42.059 0.132 0.000 1.203 53 L HN 0.977 nan 8.230 nan 0.000 0.429 54 G N 3.984 112.822 108.800 0.064 0.000 2.611 54 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.301 54 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.301 54 G C 0.369 175.290 174.900 0.036 0.000 1.233 54 G CA 0.577 45.703 45.100 0.043 0.000 0.993 54 G HN 0.616 nan 8.290 nan 0.000 0.553 55 D N 1.218 121.636 120.400 0.031 0.000 2.325 55 D HA 0.253 4.893 4.640 -0.000 0.000 0.225 55 D C 0.922 177.246 176.300 0.039 0.000 1.096 55 D CA 0.751 54.768 54.000 0.029 0.000 0.844 55 D CB 0.065 40.877 40.800 0.020 0.000 0.925 55 D HN 0.295 nan 8.370 nan 0.000 0.513 56 T N 1.471 116.054 114.554 0.049 0.000 2.780 56 T HA 0.296 4.646 4.350 -0.000 0.000 0.294 56 T C 0.173 174.911 174.700 0.064 0.000 0.949 56 T CA -0.336 61.801 62.100 0.062 0.000 1.074 56 T CB 1.266 70.177 68.868 0.071 0.000 0.910 56 T HN -0.034 nan 8.240 nan 0.000 0.501 57 Q N 2.024 121.865 119.800 0.069 0.000 2.356 57 Q HA 0.749 5.088 4.340 -0.000 0.000 0.270 57 Q C -1.345 174.699 176.000 0.074 0.000 1.058 57 Q CA -1.003 54.839 55.803 0.064 0.000 0.802 57 Q CB 2.744 31.516 28.738 0.056 0.000 1.303 57 Q HN 0.393 nan 8.270 nan 0.000 0.444 58 V N 1.170 121.124 119.914 0.067 0.000 2.891 58 V HA 0.495 4.615 4.120 -0.000 0.000 0.304 58 V C -0.753 175.381 176.094 0.067 0.000 1.171 58 V CA -0.859 61.485 62.300 0.072 0.000 0.943 58 V CB 2.102 33.965 31.823 0.067 0.000 1.037 58 V HN 0.551 nan 8.190 nan 0.000 0.427 59 V N 3.616 123.579 119.914 0.081 0.000 2.680 59 V HA 0.718 4.838 4.120 -0.000 0.000 0.309 59 V C -0.633 175.508 176.094 0.078 0.000 1.052 59 V CA -0.685 61.654 62.300 0.065 0.000 0.908 59 V CB 2.272 34.124 31.823 0.048 0.000 1.001 59 V HN 0.648 nan 8.190 nan 0.000 0.431 60 V N 2.548 122.498 119.914 0.061 0.000 2.531 60 V HA 0.778 4.898 4.120 -0.000 0.000 0.301 60 V C 0.439 176.565 176.094 0.054 0.000 1.034 60 V CA -0.333 62.007 62.300 0.066 0.000 0.865 60 V CB 1.842 33.704 31.823 0.064 0.000 0.995 60 V HN 1.001 nan 8.190 nan 0.000 0.424 61 G N 3.051 111.886 108.800 0.059 0.000 2.388 61 G HA2 0.654 4.614 3.960 -0.000 0.000 0.330 61 G HA3 0.654 4.614 3.960 -0.000 0.000 0.330 61 G C -1.121 173.820 174.900 0.067 0.000 1.142 61 G CA -0.524 44.606 45.100 0.050 0.000 0.908 61 G HN 0.551 nan 8.290 nan 0.000 0.473 62 V N 2.594 122.545 119.914 0.060 0.000 2.495 62 V HA 0.560 4.680 4.120 -0.000 0.000 0.298 62 V C -0.555 175.594 176.094 0.092 0.000 1.031 62 V CA -0.958 61.389 62.300 0.078 0.000 0.871 62 V CB 1.752 33.602 31.823 0.046 0.000 0.988 62 V HN 0.606 nan 8.190 nan 0.000 0.432 63 K N 4.940 125.435 120.400 0.158 0.000 2.375 63 K HA 0.759 5.079 4.320 -0.000 0.000 0.249 63 K C -1.112 175.645 176.600 0.263 0.000 0.942 63 K CA -0.623 55.779 56.287 0.192 0.000 0.806 63 K CB 2.675 35.285 32.500 0.183 0.000 1.227 63 K HN 0.601 nan 8.250 nan 0.000 0.430 64 M N 2.441 122.190 119.600 0.249 0.000 2.327 64 M HA 0.301 4.781 4.480 -0.000 0.000 0.298 64 M C -0.780 175.757 176.300 0.395 0.000 1.065 64 M CA -0.690 54.779 55.300 0.281 0.000 0.916 64 M CB 2.602 35.243 32.600 0.068 0.000 1.630 64 M HN 0.497 nan 8.290 nan 0.000 0.442 65 Q N 1.660 121.646 119.800 0.309 0.000 2.418 65 Q HA 0.727 5.066 4.340 -0.000 0.000 0.282 65 Q C -3.167 172.633 176.000 -0.333 0.000 1.044 65 Q CA -2.168 53.577 55.803 -0.097 0.000 0.813 65 Q CB 2.462 31.260 28.738 0.100 0.000 1.428 65 Q HN 0.215 nan 8.270 nan 0.000 0.402 66 P HA 0.468 nan 4.420 nan 0.000 0.274 66 P C -0.547 176.538 177.300 -0.358 0.000 1.231 66 P CA 0.138 62.796 63.100 -0.737 0.000 0.790 66 P CB 1.010 32.196 31.700 -0.857 0.000 0.951 67 G N 0.124 108.751 108.800 -0.288 0.000 2.559 67 G HA2 0.268 4.228 3.960 -0.000 0.000 0.291 67 G HA3 0.268 4.228 3.960 -0.000 0.000 0.291 67 G C -1.455 173.332 174.900 -0.188 0.000 1.424 67 G CA -0.567 44.419 45.100 -0.190 0.000 0.786 67 G HN 0.302 nan 8.290 nan 0.000 0.485 68 E N 0.645 120.742 120.200 -0.171 0.000 2.392 68 E HA 0.274 4.624 4.350 -0.000 0.000 0.264 68 E C -2.055 174.408 176.600 -0.228 0.000 1.024 68 E CA -0.897 55.401 56.400 -0.170 0.000 0.903 68 E CB 1.276 30.887 29.700 -0.149 0.000 0.963 68 E HN 0.139 nan 8.360 nan 0.000 0.432 69 P HA 0.148 nan 4.420 nan 0.000 0.281 69 P C -0.771 176.427 177.300 -0.169 0.000 1.249 69 P CA -0.352 62.656 63.100 -0.153 0.000 0.810 69 P CB 0.285 31.951 31.700 -0.057 0.000 1.008 70 Y N 1.548 121.833 120.300 -0.026 0.000 2.610 70 Y HA -0.003 4.547 4.550 -0.000 0.000 0.332 70 Y C -0.875 175.016 175.900 -0.015 0.000 1.201 70 Y CA -0.714 57.375 58.100 -0.019 0.000 1.465 70 Y CB -0.596 37.853 38.460 -0.018 0.000 1.283 70 Y HN 0.485 nan 8.280 nan 0.000 0.563 71 P HA -0.249 nan 4.420 nan 0.000 0.218 71 P C 0.786 178.125 177.300 0.065 0.000 1.154 71 P CA 2.082 65.224 63.100 0.070 0.000 0.872 71 P CB 0.245 31.985 31.700 0.065 0.000 0.790 72 D N -0.599 119.851 120.400 0.082 0.000 2.156 72 D HA -0.129 4.510 4.640 -0.000 0.000 0.190 72 D C 1.041 177.368 176.300 0.046 0.000 0.998 72 D CA 1.980 56.010 54.000 0.050 0.000 0.842 72 D CB -1.764 39.057 40.800 0.035 0.000 0.974 72 D HN 0.270 nan 8.370 nan 0.000 0.447 73 T N -1.678 112.915 114.554 0.065 0.000 3.149 73 T HA 0.463 4.813 4.350 -0.000 0.000 0.373 73 T C -2.518 172.210 174.700 0.047 0.000 1.364 73 T CA -1.740 60.389 62.100 0.049 0.000 1.110 73 T CB 1.746 70.642 68.868 0.047 0.000 1.127 73 T HN -0.159 nan 8.240 nan 0.000 0.576 74 P HA 0.206 nan 4.420 nan 0.000 0.255 74 P C 0.234 177.539 177.300 0.009 0.000 1.301 74 P CA 0.327 63.435 63.100 0.013 0.000 0.817 74 P CB 0.162 31.866 31.700 0.006 0.000 1.259 75 D N 0.029 120.439 120.400 0.017 0.000 2.535 75 D HA 0.080 4.720 4.640 -0.000 0.000 0.229 75 D C 0.165 176.480 176.300 0.025 0.000 1.238 75 D CA -0.191 53.819 54.000 0.017 0.000 0.824 75 D CB 0.423 41.232 40.800 0.014 0.000 1.045 75 D HN 0.120 nan 8.370 nan 0.000 0.500 76 R N -1.503 119.016 120.500 0.031 0.000 2.707 76 R HA 0.708 5.048 4.340 -0.000 0.000 0.272 76 R C 0.325 176.653 176.300 0.047 0.000 1.011 76 R CA -1.028 55.096 56.100 0.041 0.000 0.893 76 R CB 0.646 30.969 30.300 0.039 0.000 1.233 76 R HN -0.103 nan 8.270 nan 0.000 0.464 77 G N 0.691 109.528 108.800 0.062 0.000 2.631 77 G HA2 0.409 4.369 3.960 -0.000 0.000 0.271 77 G HA3 0.409 4.369 3.960 -0.000 0.000 0.271 77 G C -0.794 174.137 174.900 0.052 0.000 1.302 77 G CA -0.598 44.543 45.100 0.069 0.000 1.002 77 G HN 0.315 nan 8.290 nan 0.000 0.519 78 V N 0.096 120.028 119.914 0.030 0.000 2.656 78 V HA 0.437 4.556 4.120 -0.000 0.000 0.307 78 V C -0.277 175.793 176.094 -0.040 0.000 1.051 78 V CA -0.508 61.806 62.300 0.023 0.000 0.893 78 V CB 1.817 33.666 31.823 0.044 0.000 0.999 78 V HN 0.553 nan 8.190 nan 0.000 0.426 79 I N 5.225 125.776 120.570 -0.031 0.000 2.389 79 I HA 0.527 4.697 4.170 -0.000 0.000 0.288 79 I C -0.851 175.231 176.117 -0.058 0.000 0.999 79 I CA -0.350 60.916 61.300 -0.057 0.000 1.129 79 I CB 1.659 39.643 38.000 -0.026 0.000 1.288 79 I HN 0.431 nan 8.210 nan 0.000 0.444 80 I N 6.941 127.455 120.570 -0.094 0.000 2.418 80 I HA 0.385 4.555 4.170 -0.000 0.000 0.287 80 I C -0.632 175.517 176.117 0.053 0.000 1.008 80 I CA -0.862 60.424 61.300 -0.024 0.000 1.104 80 I CB 2.040 40.016 38.000 -0.040 0.000 1.264 80 I HN 0.149 nan 8.210 nan 0.000 0.438 81 V N 5.792 125.739 119.914 0.056 0.000 2.384 81 V HA 0.422 4.542 4.120 -0.000 0.000 0.287 81 V C -0.303 175.832 176.094 0.069 0.000 1.020 81 V CA -0.529 61.810 62.300 0.065 0.000 0.850 81 V CB 1.411 33.258 31.823 0.039 0.000 0.987 81 V HN 0.736 nan 8.190 nan 0.000 0.436 82 N N 1.857 120.605 118.700 0.080 0.000 2.380 82 N HA 0.901 5.641 4.740 -0.000 0.000 0.290 82 N C -0.851 174.675 175.510 0.027 0.000 1.236 82 N CA -0.452 52.631 53.050 0.055 0.000 0.780 82 N CB 2.207 40.737 38.487 0.072 0.000 1.438 82 N HN 0.885 nan 8.380 nan 0.000 0.491 83 A N 0.331 123.145 122.820 -0.009 0.000 2.475 83 A HA 0.591 4.911 4.320 -0.000 0.000 0.301 83 A C -1.464 176.054 177.584 -0.111 0.000 1.059 83 A CA -0.583 51.422 52.037 -0.055 0.000 0.710 83 A CB 1.196 20.157 19.000 -0.064 0.000 1.288 83 A HN 0.638 nan 8.150 nan 0.000 0.408 84 E N 1.439 121.519 120.200 -0.199 0.000 2.182 84 E HA 0.353 4.703 4.350 -0.000 0.000 0.258 84 E C -1.328 175.014 176.600 -0.431 0.000 0.879 84 E CA -0.731 55.490 56.400 -0.297 0.000 0.754 84 E CB 1.616 31.106 29.700 -0.351 0.000 1.162 84 E HN 0.365 nan 8.360 nan 0.000 0.419 85 L N 4.227 125.173 121.223 -0.462 0.000 2.648 85 L HA 0.087 4.427 4.340 -0.000 0.000 0.238 85 L C 0.052 176.504 176.870 -0.697 0.000 1.316 85 L CA -0.288 54.068 54.840 -0.808 0.000 1.241 85 L CB -0.453 40.916 42.059 -1.150 0.000 1.499 85 L HN 0.349 nan 8.230 nan 0.000 0.411 86 V N -0.119 119.561 119.914 -0.391 0.000 2.814 86 V HA 0.077 4.197 4.120 -0.000 0.000 0.307 86 V C -1.198 174.958 176.094 0.102 0.000 1.089 86 V CA -0.988 61.234 62.300 -0.129 0.000 1.212 86 V CB -0.094 31.677 31.823 -0.086 0.000 0.912 86 V HN 0.377 nan 8.190 nan 0.000 0.497 87 P HA -0.113 nan 4.420 nan 0.000 0.227 87 P C 1.486 178.898 177.300 0.186 0.000 1.145 87 P CA 0.775 64.007 63.100 0.219 0.000 0.769 87 P CB 0.036 31.810 31.700 0.124 0.000 0.769 88 L N -0.462 120.861 121.223 0.167 0.000 2.046 88 L HA -0.125 4.214 4.340 -0.000 0.000 0.208 88 L C 2.169 179.136 176.870 0.160 0.000 1.077 88 L CA 1.929 56.854 54.840 0.140 0.000 0.747 88 L CB -0.954 41.189 42.059 0.140 0.000 0.896 88 L HN -0.073 nan 8.230 nan 0.000 0.432 89 A N -1.420 121.559 122.820 0.266 0.000 2.066 89 A HA 0.114 4.434 4.320 -0.000 0.000 0.218 89 A C 1.014 178.672 177.584 0.124 0.000 1.157 89 A CA 0.880 53.084 52.037 0.278 0.000 0.670 89 A CB -0.460 18.811 19.000 0.451 0.000 0.804 89 A HN 0.587 nan 8.150 nan 0.000 0.453 90 S N -3.134 112.569 115.700 0.004 0.000 2.597 90 S HA 0.420 4.890 4.470 -0.000 0.000 0.274 90 S C -2.885 171.605 174.600 -0.182 0.000 1.132 90 S CA -0.304 57.771 58.200 -0.208 0.000 0.835 90 S CB 1.043 63.959 63.200 -0.472 0.000 1.092 90 S HN -0.077 nan 8.310 nan 0.000 0.457 91 P HA 0.066 nan 4.420 nan 0.000 0.236 91 P C 1.038 178.273 177.300 -0.107 0.000 1.172 91 P CA 0.935 63.984 63.100 -0.085 0.000 0.759 91 P CB -0.315 31.345 31.700 -0.068 0.000 0.843 92 T N -0.874 113.544 114.554 -0.226 0.000 2.939 92 T HA 0.092 4.441 4.350 -0.000 0.000 0.254 92 T C 0.659 175.300 174.700 -0.098 0.000 1.041 92 T CA 0.144 62.114 62.100 -0.217 0.000 1.142 92 T CB -0.485 68.176 68.868 -0.345 0.000 0.874 92 T HN 0.023 nan 8.240 nan 0.000 0.452 93 F N 2.375 122.325 119.950 0.001 0.000 2.602 93 F HA 0.230 4.757 4.527 -0.000 0.000 0.367 93 F C 0.811 176.611 175.800 -0.001 0.000 1.126 93 F CA -0.778 57.220 58.000 -0.003 0.000 1.321 93 F CB 0.358 39.352 39.000 -0.009 0.000 1.094 93 F HN 0.076 nan 8.300 nan 0.000 0.594 94 E N 4.789 125.113 120.200 0.206 0.000 2.195 94 E HA 0.337 4.687 4.350 -0.000 0.000 0.271 94 E C -2.148 174.496 176.600 0.073 0.000 0.923 94 E CA -1.961 54.503 56.400 0.106 0.000 0.790 94 E CB 1.656 31.402 29.700 0.077 0.000 1.155 94 E HN 0.143 nan 8.360 nan 0.000 0.402 95 P HA -0.016 nan 4.420 nan 0.000 0.218 95 P C 0.406 177.720 177.300 0.022 0.000 1.146 95 P CA 1.187 64.309 63.100 0.037 0.000 0.813 95 P CB -0.063 31.657 31.700 0.034 0.000 0.778 96 G N 1.143 109.957 108.800 0.023 0.000 2.680 96 G HA2 0.132 4.092 3.960 -0.000 0.000 0.274 96 G HA3 0.132 4.092 3.960 -0.000 0.000 0.274 96 G C -1.914 172.988 174.900 0.004 0.000 1.292 96 G CA -0.588 44.521 45.100 0.015 0.000 1.007 96 G HN 0.125 nan 8.290 nan 0.000 0.578 97 P HA 0.253 nan 4.420 nan 0.000 0.274 97 P C -2.596 174.698 177.300 -0.010 0.000 1.246 97 P CA -1.171 61.928 63.100 -0.002 0.000 0.795 97 P CB -0.349 31.353 31.700 0.004 0.000 1.006 98 P HA -0.023 nan 4.420 nan 0.000 0.255 98 P C 0.131 177.423 177.300 -0.014 0.000 1.173 98 P CA 0.697 63.782 63.100 -0.025 0.000 0.780 98 P CB -0.086 31.604 31.700 -0.017 0.000 0.758 99 D N 2.035 122.425 120.400 -0.016 0.000 2.466 99 D HA 0.050 4.689 4.640 -0.000 0.000 0.262 99 D C 0.982 177.284 176.300 0.003 0.000 1.177 99 D CA -0.532 53.469 54.000 0.001 0.000 1.035 99 D CB 1.042 41.851 40.800 0.015 0.000 1.105 99 D HN 0.301 nan 8.370 nan 0.000 0.551 100 E N -0.025 120.183 120.200 0.014 0.000 2.103 100 E HA -0.346 4.003 4.350 -0.000 0.000 0.229 100 E C 1.642 178.252 176.600 0.017 0.000 1.061 100 E CA 2.497 58.907 56.400 0.018 0.000 0.916 100 E CB -0.089 29.628 29.700 0.027 0.000 0.806 100 E HN 0.449 nan 8.360 nan 0.000 0.489 101 N N -0.261 118.455 118.700 0.027 0.000 2.094 101 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 101 N C 1.844 177.352 175.510 -0.003 0.000 1.023 101 N CA 1.441 54.508 53.050 0.028 0.000 0.857 101 N CB -0.726 37.797 38.487 0.061 0.000 1.013 101 N HN 0.110 nan 8.380 nan 0.000 0.426 102 S N 0.239 115.919 115.700 -0.033 0.000 2.383 102 S HA 0.062 4.531 4.470 -0.000 0.000 0.227 102 S C 1.938 176.518 174.600 -0.033 0.000 1.026 102 S CA 0.419 58.580 58.200 -0.065 0.000 0.981 102 S CB -0.175 62.962 63.200 -0.105 0.000 0.818 102 S HN 0.236 nan 8.310 nan 0.000 0.472 103 I N 1.118 121.678 120.570 -0.016 0.000 2.252 103 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 103 I C 2.649 178.768 176.117 0.002 0.000 1.102 103 I CA 1.569 62.867 61.300 -0.004 0.000 1.385 103 I CB -0.341 37.660 38.000 0.001 0.000 1.064 103 I HN 0.426 nan 8.210 nan 0.000 0.414 104 E N 1.321 121.525 120.200 0.007 0.000 2.051 104 E HA -0.255 4.095 4.350 -0.000 0.000 0.192 104 E C 2.297 178.907 176.600 0.017 0.000 0.991 104 E CA 1.153 57.562 56.400 0.016 0.000 0.799 104 E CB -0.080 29.634 29.700 0.024 0.000 0.748 104 E HN 0.406 nan 8.360 nan 0.000 0.449 105 L N 0.216 121.446 121.223 0.012 0.000 2.012 105 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 105 L C 2.363 179.241 176.870 0.013 0.000 1.073 105 L CA 1.834 56.682 54.840 0.014 0.000 0.748 105 L CB -0.334 41.725 42.059 0.000 0.000 0.891 105 L HN 0.254 nan 8.230 nan 0.000 0.431 106 A N -0.354 122.468 122.820 0.004 0.000 1.930 106 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 106 A C 2.300 179.893 177.584 0.014 0.000 1.175 106 A CA 1.539 53.582 52.037 0.010 0.000 0.627 106 A CB -0.490 18.514 19.000 0.007 0.000 0.815 106 A HN 0.485 nan 8.150 nan 0.000 0.443 107 R N -0.741 119.766 120.500 0.012 0.000 2.092 107 R HA -0.047 4.293 4.340 -0.000 0.000 0.231 107 R C 2.026 178.334 176.300 0.013 0.000 1.119 107 R CA 1.303 57.409 56.100 0.010 0.000 0.970 107 R CB -0.518 29.787 30.300 0.007 0.000 0.864 107 R HN 0.375 nan 8.270 nan 0.000 0.440 108 V N 0.600 120.526 119.914 0.020 0.000 2.261 108 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 108 V C 2.361 178.469 176.094 0.024 0.000 1.047 108 V CA 1.742 64.057 62.300 0.025 0.000 1.015 108 V CB -0.372 31.472 31.823 0.035 0.000 0.642 108 V HN 0.122 nan 8.190 nan 0.000 0.446 109 V N 0.731 120.660 119.914 0.026 0.000 2.282 109 V HA -0.352 3.768 4.120 -0.000 0.000 0.249 109 V C 2.448 178.552 176.094 0.017 0.000 1.057 109 V CA 2.501 64.816 62.300 0.025 0.000 1.032 109 V CB -0.782 31.059 31.823 0.030 0.000 0.645 109 V HN 0.757 nan 8.190 nan 0.000 0.447 110 D N -0.135 120.273 120.400 0.014 0.000 2.123 110 D HA -0.230 4.410 4.640 -0.000 0.000 0.196 110 D C 2.319 178.620 176.300 0.001 0.000 0.992 110 D CA 1.635 55.640 54.000 0.008 0.000 0.833 110 D CB 0.072 40.875 40.800 0.005 0.000 0.954 110 D HN 0.408 nan 8.370 nan 0.000 0.455 111 R N 0.055 120.557 120.500 0.003 0.000 2.073 111 R HA -0.045 4.295 4.340 -0.000 0.000 0.234 111 R C 2.664 178.964 176.300 -0.001 0.000 1.134 111 R CA 1.310 57.410 56.100 0.000 0.000 0.952 111 R CB -0.745 29.558 30.300 0.005 0.000 0.850 111 R HN 0.221 nan 8.270 nan 0.000 0.433 112 G N 1.553 110.354 108.800 0.002 0.000 2.513 112 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.219 112 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.219 112 G C 1.366 176.257 174.900 -0.014 0.000 1.160 112 G CA 0.968 46.065 45.100 -0.005 0.000 0.767 112 G HN 0.123 nan 8.290 nan 0.000 0.571 113 I N 0.767 121.331 120.570 -0.011 0.000 2.252 113 I HA -0.079 4.091 4.170 -0.000 0.000 0.245 113 I C 2.741 178.848 176.117 -0.015 0.000 1.102 113 I CA 1.445 62.736 61.300 -0.016 0.000 1.385 113 I CB -0.761 37.234 38.000 -0.008 0.000 1.064 113 I HN 0.292 nan 8.210 nan 0.000 0.414 114 R N 1.182 121.675 120.500 -0.012 0.000 2.062 114 R HA -0.125 4.215 4.340 -0.000 0.000 0.229 114 R C 2.046 178.339 176.300 -0.012 0.000 1.128 114 R CA 1.269 57.362 56.100 -0.012 0.000 0.960 114 R CB -0.005 30.287 30.300 -0.013 0.000 0.855 114 R HN 0.160 nan 8.270 nan 0.000 0.432 115 E N 0.820 121.013 120.200 -0.011 0.000 2.152 115 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 115 E C 1.968 178.560 176.600 -0.013 0.000 0.983 115 E CA 1.542 57.935 56.400 -0.010 0.000 0.818 115 E CB -0.100 29.596 29.700 -0.007 0.000 0.758 115 E HN 0.504 nan 8.360 nan 0.000 0.467 116 S N 0.235 115.924 115.700 -0.018 0.000 2.522 116 S HA -0.074 4.396 4.470 -0.000 0.000 0.227 116 S C 0.513 175.099 174.600 -0.023 0.000 0.986 116 S CA 0.447 58.632 58.200 -0.024 0.000 0.929 116 S CB -0.240 62.939 63.200 -0.035 0.000 0.769 116 S HN 0.237 nan 8.310 nan 0.000 0.529 117 E N -0.006 120.183 120.200 -0.019 0.000 2.476 117 E HA -0.265 4.085 4.350 -0.000 0.000 0.251 117 E C 1.046 177.635 176.600 -0.019 0.000 1.130 117 E CA 0.257 56.647 56.400 -0.016 0.000 0.736 117 E CB -1.866 27.827 29.700 -0.012 0.000 1.298 117 E HN 0.725 nan 8.360 nan 0.000 0.400 118 A N -0.258 122.547 122.820 -0.026 0.000 1.948 118 A HA -0.090 4.229 4.320 -0.000 0.000 0.220 118 A C 1.165 178.736 177.584 -0.022 0.000 1.177 118 A CA 1.451 53.469 52.037 -0.031 0.000 0.636 118 A CB 0.364 19.339 19.000 -0.041 0.000 0.815 118 A HN 0.146 nan 8.150 nan 0.000 0.449 119 V N 0.907 120.812 119.914 -0.016 0.000 2.459 119 V HA 0.245 4.364 4.120 -0.000 0.000 0.295 119 V C -0.584 175.509 176.094 -0.001 0.000 1.029 119 V CA -0.743 61.551 62.300 -0.010 0.000 0.874 119 V CB 1.631 33.447 31.823 -0.013 0.000 0.985 119 V HN 0.350 nan 8.190 nan 0.000 0.438 120 D N 4.229 124.632 120.400 0.005 0.000 2.508 120 D HA 0.163 4.803 4.640 -0.000 0.000 0.224 120 D C 1.316 177.630 176.300 0.024 0.000 1.171 120 D CA 0.064 54.071 54.000 0.012 0.000 1.006 120 D CB 0.407 41.215 40.800 0.014 0.000 1.073 120 D HN 0.499 nan 8.370 nan 0.000 0.513 121 L N 1.622 122.859 121.223 0.023 0.000 2.270 121 L HA -0.259 4.080 4.340 -0.000 0.000 0.217 121 L C 2.285 179.184 176.870 0.048 0.000 1.107 121 L CA 1.299 56.160 54.840 0.035 0.000 0.772 121 L CB -0.665 41.411 42.059 0.028 0.000 0.902 121 L HN 0.340 nan 8.230 nan 0.000 0.439 122 S N -0.599 115.123 115.700 0.038 0.000 2.428 122 S HA -0.139 4.331 4.470 -0.000 0.000 0.230 122 S C 1.749 176.382 174.600 0.054 0.000 1.014 122 S CA 0.460 58.684 58.200 0.040 0.000 0.957 122 S CB -0.168 63.048 63.200 0.025 0.000 0.784 122 S HN 0.413 nan 8.310 nan 0.000 0.499 123 K N 0.804 121.239 120.400 0.058 0.000 2.504 123 K HA 0.253 4.573 4.320 -0.000 0.000 0.195 123 K C 0.885 177.571 176.600 0.142 0.000 1.036 123 K CA 0.413 56.745 56.287 0.075 0.000 0.984 123 K CB -0.220 32.315 32.500 0.058 0.000 0.788 123 K HN 0.410 nan 8.250 nan 0.000 0.488 124 L N 1.075 122.393 121.223 0.159 0.000 2.741 124 L HA 0.142 4.481 4.340 -0.000 0.000 0.237 124 L C -0.153 176.891 176.870 0.291 0.000 1.178 124 L CA -0.324 54.691 54.840 0.292 0.000 0.973 124 L CB 0.614 42.808 42.059 0.226 0.000 1.255 124 L HN -0.131 nan 8.230 nan 0.000 0.498 125 V N 0.489 120.502 119.914 0.166 0.000 2.649 125 V HA 0.151 4.271 4.120 -0.000 0.000 0.292 125 V C 1.067 177.207 176.094 0.076 0.000 1.055 125 V CA 0.188 62.538 62.300 0.083 0.000 1.023 125 V CB 2.346 34.197 31.823 0.046 0.000 0.992 125 V HN 0.170 nan 8.190 nan 0.000 0.480 126 I N 1.772 122.331 120.570 -0.018 0.000 3.341 126 I HA 0.247 4.417 4.170 -0.000 0.000 0.243 126 I C 0.924 177.021 176.117 -0.034 0.000 1.094 126 I CA 0.399 61.671 61.300 -0.045 0.000 1.507 126 I CB 0.411 38.297 38.000 -0.190 0.000 1.441 126 I HN 0.624 nan 8.210 nan 0.000 0.465 127 E N 2.237 122.402 120.200 -0.058 0.000 2.220 127 E HA 0.157 4.507 4.350 -0.000 0.000 0.256 127 E C -0.719 175.859 176.600 -0.037 0.000 0.881 127 E CA -0.407 55.969 56.400 -0.040 0.000 0.766 127 E CB 1.229 30.901 29.700 -0.047 0.000 1.187 127 E HN 0.123 nan 8.360 nan 0.000 0.419 128 E N 2.359 122.547 120.200 -0.021 0.000 2.568 128 E HA 0.005 4.355 4.350 -0.000 0.000 0.262 128 E C 0.901 177.488 176.600 -0.022 0.000 0.961 128 E CA 1.707 58.098 56.400 -0.016 0.000 0.945 128 E CB 0.203 29.899 29.700 -0.006 0.000 0.924 128 E HN 0.845 nan 8.360 nan 0.000 0.467 129 G N 3.373 112.159 108.800 -0.022 0.000 2.196 129 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.268 129 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.268 129 G C 0.773 175.651 174.900 -0.038 0.000 0.975 129 G CA 0.618 45.703 45.100 -0.024 0.000 0.648 129 G HN 0.621 nan 8.290 nan 0.000 0.538 130 E N -1.001 119.169 120.200 -0.051 0.000 2.684 130 E HA 0.181 4.531 4.350 -0.000 0.000 0.204 130 E C 0.583 177.127 176.600 -0.094 0.000 0.900 130 E CA 0.528 56.889 56.400 -0.064 0.000 1.481 130 E CB 0.612 30.280 29.700 -0.054 0.000 1.468 130 E HN 0.390 nan 8.360 nan 0.000 0.778 131 K N 0.978 121.315 120.400 -0.104 0.000 2.541 131 K HA 0.532 4.852 4.320 -0.000 0.000 0.250 131 K C -1.601 174.897 176.600 -0.171 0.000 0.950 131 K CA -0.428 55.764 56.287 -0.158 0.000 0.805 131 K CB 2.350 34.748 32.500 -0.170 0.000 1.166 131 K HN -0.123 nan 8.250 nan 0.000 0.430 132 V N 3.673 123.458 119.914 -0.215 0.000 3.147 132 V HA 0.453 4.573 4.120 -0.000 0.000 0.306 132 V C -1.528 174.434 176.094 -0.220 0.000 1.209 132 V CA -0.876 61.327 62.300 -0.162 0.000 1.023 132 V CB 1.691 33.476 31.823 -0.064 0.000 1.059 132 V HN 0.778 nan 8.190 nan 0.000 0.435 133 W N 4.019 125.262 121.300 -0.095 0.000 2.266 133 W HA 0.587 5.247 4.660 -0.000 0.000 0.317 133 W C -0.246 176.188 176.519 -0.142 0.000 1.310 133 W CA -0.014 57.255 57.345 -0.126 0.000 1.207 133 W CB 0.739 30.143 29.460 -0.094 0.000 1.199 133 W HN 0.278 nan 8.180 nan 0.000 0.544 134 I N 4.022 124.633 120.570 0.068 0.000 2.321 134 I HA 0.158 4.328 4.170 -0.000 0.000 0.291 134 I C -0.329 175.691 176.117 -0.162 0.000 0.998 134 I CA -0.582 60.635 61.300 -0.138 0.000 1.227 134 I CB 0.945 38.758 38.000 -0.312 0.000 1.368 134 I HN -0.007 nan 8.210 nan 0.000 0.466 135 V N 7.478 127.278 119.914 -0.190 0.000 2.318 135 V HA 0.297 4.417 4.120 -0.000 0.000 0.271 135 V C -0.226 175.755 176.094 -0.189 0.000 1.030 135 V CA -0.477 61.757 62.300 -0.111 0.000 0.844 135 V CB -0.211 31.584 31.823 -0.047 0.000 1.015 135 V HN 0.364 nan 8.190 nan 0.000 0.460 136 F N 3.753 123.736 119.950 0.055 0.000 2.424 136 F HA 0.425 4.952 4.527 -0.000 0.000 0.356 136 F C 0.346 176.170 175.800 0.040 0.000 1.110 136 F CA -0.377 57.653 58.000 0.050 0.000 1.161 136 F CB 1.323 40.355 39.000 0.053 0.000 1.115 136 F HN 0.174 nan 8.300 nan 0.000 0.507 137 V N 4.229 124.260 119.914 0.195 0.000 2.313 137 V HA 0.246 4.365 4.120 -0.000 0.000 0.278 137 V C -0.501 175.669 176.094 0.128 0.000 1.017 137 V CA -0.740 61.636 62.300 0.127 0.000 0.823 137 V CB 1.169 33.037 31.823 0.076 0.000 1.010 137 V HN 0.637 nan 8.190 nan 0.000 0.443 138 D N 5.326 125.797 120.400 0.118 0.000 2.308 138 D HA 0.515 5.155 4.640 -0.000 0.000 0.242 138 D C -0.538 175.818 176.300 0.092 0.000 1.059 138 D CA -0.226 53.836 54.000 0.103 0.000 0.830 138 D CB 2.884 43.746 40.800 0.102 0.000 1.161 138 D HN 0.328 nan 8.370 nan 0.000 0.494 139 I N 2.231 122.844 120.570 0.072 0.000 2.336 139 I HA 0.120 4.290 4.170 -0.000 0.000 0.292 139 I C 0.115 176.264 176.117 0.054 0.000 0.991 139 I CA -0.428 60.908 61.300 0.060 0.000 1.227 139 I CB 1.328 39.343 38.000 0.025 0.000 1.366 139 I HN 0.207 nan 8.210 nan 0.000 0.466 140 H N 5.911 124.980 119.070 -0.002 0.000 2.762 140 H HA 0.530 5.086 4.556 -0.000 0.000 0.310 140 H C -0.648 174.676 175.328 -0.007 0.000 1.004 140 H CA -0.636 55.405 56.048 -0.012 0.000 1.267 140 H CB 1.701 31.461 29.762 -0.003 0.000 1.437 140 H HN 0.735 nan 8.280 nan 0.000 0.498 141 A N 4.968 127.740 122.820 -0.081 0.000 2.477 141 A HA 0.217 4.537 4.320 -0.000 0.000 0.246 141 A C 0.623 178.267 177.584 0.101 0.000 1.078 141 A CA -0.167 51.870 52.037 -0.000 0.000 0.770 141 A CB 0.385 19.335 19.000 -0.084 0.000 1.011 141 A HN 0.849 nan 8.150 nan 0.000 0.494 142 L N 0.445 121.742 121.223 0.124 0.000 2.515 142 L HA 0.288 4.627 4.340 -0.000 0.000 0.202 142 L C -0.035 176.910 176.870 0.124 0.000 1.056 142 L CA 0.310 55.230 54.840 0.133 0.000 0.847 142 L CB 0.278 42.400 42.059 0.104 0.000 1.131 142 L HN 0.590 nan 8.230 nan 0.000 0.484 143 D N -0.149 120.320 120.400 0.116 0.000 2.855 143 D HA 0.178 4.818 4.640 -0.000 0.000 0.241 143 D C -1.584 174.786 176.300 0.117 0.000 1.277 143 D CA -0.334 53.728 54.000 0.103 0.000 0.918 143 D CB 2.130 42.971 40.800 0.069 0.000 1.462 143 D HN -0.122 nan 8.370 nan 0.000 0.559 144 D N 2.135 122.610 120.400 0.126 0.000 2.467 144 D HA 0.201 4.841 4.640 -0.000 0.000 0.220 144 D C -0.280 176.053 176.300 0.054 0.000 1.103 144 D CA -0.273 53.807 54.000 0.133 0.000 0.886 144 D CB 0.736 41.646 40.800 0.184 0.000 1.025 144 D HN 0.116 nan 8.370 nan 0.000 0.514 145 D N 2.395 122.829 120.400 0.055 0.000 2.462 145 D HA 0.372 5.012 4.640 -0.000 0.000 0.221 145 D C 0.033 176.352 176.300 0.031 0.000 1.173 145 D CA 0.157 54.175 54.000 0.030 0.000 0.831 145 D CB 0.124 40.940 40.800 0.027 0.000 1.001 145 D HN 0.566 nan 8.370 nan 0.000 0.499 146 G N 1.034 109.863 108.800 0.048 0.000 2.528 146 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.681 146 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.681 146 G C -0.183 174.750 174.900 0.055 0.000 1.340 146 G CA -0.489 44.636 45.100 0.042 0.000 0.855 146 G HN 0.238 nan 8.290 nan 0.000 0.649 147 N N -0.553 118.180 118.700 0.055 0.000 2.725 147 N HA -0.180 4.560 4.740 -0.000 0.000 0.251 147 N C 1.483 177.047 175.510 0.090 0.000 1.031 147 N CA 0.663 53.752 53.050 0.065 0.000 0.720 147 N CB -0.574 37.938 38.487 0.040 0.000 0.930 147 N HN 0.680 nan 8.380 nan 0.000 0.543 148 L N -0.063 121.216 121.223 0.093 0.000 2.265 148 L HA -0.173 4.167 4.340 -0.000 0.000 0.215 148 L C 2.326 179.245 176.870 0.081 0.000 1.117 148 L CA 0.810 55.704 54.840 0.090 0.000 0.782 148 L CB -0.225 41.888 42.059 0.090 0.000 0.914 148 L HN 0.487 nan 8.230 nan 0.000 0.441 149 L N -0.111 121.161 121.223 0.082 0.000 1.970 149 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 149 L C 2.038 178.967 176.870 0.097 0.000 1.071 149 L CA 2.020 56.907 54.840 0.078 0.000 0.751 149 L CB -0.668 41.437 42.059 0.076 0.000 0.889 149 L HN 0.204 nan 8.230 nan 0.000 0.432 150 D N -0.295 120.184 120.400 0.132 0.000 2.117 150 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 150 D C 2.193 178.584 176.300 0.151 0.000 0.987 150 D CA 1.471 55.577 54.000 0.175 0.000 0.829 150 D CB -0.271 40.719 40.800 0.317 0.000 0.961 150 D HN 0.498 nan 8.370 nan 0.000 0.460 151 A N 0.553 123.459 122.820 0.143 0.000 1.908 151 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 151 A C 2.437 180.077 177.584 0.094 0.000 1.181 151 A CA 2.014 54.120 52.037 0.115 0.000 0.627 151 A CB -0.599 18.463 19.000 0.103 0.000 0.818 151 A HN 0.181 nan 8.150 nan 0.000 0.445 152 S N -0.165 115.585 115.700 0.083 0.000 2.368 152 S HA 0.015 4.484 4.470 -0.000 0.000 0.224 152 S C 2.307 176.951 174.600 0.073 0.000 1.029 152 S CA 1.089 59.330 58.200 0.069 0.000 0.988 152 S CB -0.473 62.758 63.200 0.051 0.000 0.838 152 S HN 0.799 nan 8.310 nan 0.000 0.462 153 A N 1.864 124.729 122.820 0.076 0.000 1.858 153 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 153 A C 2.035 179.673 177.584 0.089 0.000 1.190 153 A CA 1.195 53.273 52.037 0.068 0.000 0.617 153 A CB -0.810 18.227 19.000 0.061 0.000 0.827 153 A HN 0.351 nan 8.150 nan 0.000 0.443 154 L N -0.242 121.054 121.223 0.121 0.000 1.990 154 L HA -0.228 4.112 4.340 -0.000 0.000 0.213 154 L C 3.029 180.025 176.870 0.210 0.000 1.072 154 L CA 2.200 57.167 54.840 0.212 0.000 0.755 154 L CB -1.483 40.677 42.059 0.168 0.000 0.889 154 L HN 0.441 nan 8.230 nan 0.000 0.432 155 A N -1.136 121.759 122.820 0.124 0.000 1.940 155 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 155 A C 2.442 180.085 177.584 0.098 0.000 1.176 155 A CA 1.980 54.073 52.037 0.093 0.000 0.631 155 A CB -0.785 18.257 19.000 0.070 0.000 0.814 155 A HN 0.451 nan 8.150 nan 0.000 0.446 156 A N -0.682 122.193 122.820 0.091 0.000 1.897 156 A HA 0.025 4.345 4.320 -0.000 0.000 0.215 156 A C 2.074 179.703 177.584 0.075 0.000 1.181 156 A CA 1.580 53.661 52.037 0.072 0.000 0.620 156 A CB -0.466 18.567 19.000 0.056 0.000 0.821 156 A HN 0.536 nan 8.150 nan 0.000 0.443 157 I N -0.224 120.400 120.570 0.090 0.000 2.353 157 I HA -0.040 4.129 4.170 -0.000 0.000 0.248 157 I C 2.574 178.787 176.117 0.160 0.000 1.119 157 I CA 1.004 62.342 61.300 0.064 0.000 1.417 157 I CB -0.550 37.421 38.000 -0.049 0.000 1.078 157 I HN 0.280 nan 8.210 nan 0.000 0.421 158 A N 0.698 123.708 122.820 0.317 0.000 1.873 158 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 158 A C 2.520 180.182 177.584 0.129 0.000 1.193 158 A CA 2.369 54.580 52.037 0.290 0.000 0.629 158 A CB -1.465 17.624 19.000 0.148 0.000 0.826 158 A HN 0.525 nan 8.150 nan 0.000 0.447 159 A N -0.702 122.172 122.820 0.090 0.000 1.933 159 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 159 A C 2.178 179.786 177.584 0.039 0.000 1.175 159 A CA 1.494 53.563 52.037 0.053 0.000 0.628 159 A CB -0.554 18.475 19.000 0.049 0.000 0.814 159 A HN 0.487 nan 8.150 nan 0.000 0.444 160 L N -1.418 119.831 121.223 0.042 0.000 2.093 160 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 160 L C 2.665 179.543 176.870 0.014 0.000 1.085 160 L CA 1.242 56.092 54.840 0.016 0.000 0.755 160 L CB -0.380 41.684 42.059 0.010 0.000 0.904 160 L HN 0.385 nan 8.230 nan 0.000 0.435 161 M N -0.792 118.834 119.600 0.043 0.000 2.557 161 M HA -0.096 4.384 4.480 -0.000 0.000 0.259 161 M C 0.659 176.979 176.300 0.035 0.000 1.086 161 M CA 1.042 56.370 55.300 0.047 0.000 1.096 161 M CB -0.029 32.631 32.600 0.100 0.000 1.424 161 M HN 0.206 nan 8.290 nan 0.000 0.488 162 N N 0.059 118.775 118.700 0.027 0.000 2.328 162 N HA 0.145 4.885 4.740 -0.000 0.000 0.247 162 N C -0.676 174.828 175.510 -0.011 0.000 1.165 162 N CA 0.167 53.224 53.050 0.010 0.000 0.873 162 N CB 0.839 39.335 38.487 0.015 0.000 1.125 162 N HN 0.077 nan 8.380 nan 0.000 0.513 163 T N 0.830 115.368 114.554 -0.027 0.000 2.837 163 T HA 0.247 4.597 4.350 -0.000 0.000 0.285 163 T C 0.181 174.819 174.700 -0.103 0.000 0.984 163 T CA -0.289 61.775 62.100 -0.059 0.000 1.049 163 T CB 2.104 70.932 68.868 -0.067 0.000 0.947 163 T HN 0.007 nan 8.240 nan 0.000 0.472 164 K N 2.940 123.264 120.400 -0.127 0.000 2.394 164 K HA 0.486 4.806 4.320 -0.000 0.000 0.260 164 K C -0.861 175.561 176.600 -0.296 0.000 0.967 164 K CA -0.663 55.513 56.287 -0.184 0.000 0.855 164 K CB 0.956 33.391 32.500 -0.109 0.000 1.101 164 K HN 0.342 nan 8.250 nan 0.000 0.433 165 V N 7.048 126.635 119.914 -0.546 0.000 2.450 165 V HA 0.098 4.218 4.120 -0.000 0.000 0.281 165 V C -1.695 174.086 176.094 -0.521 0.000 1.019 165 V CA -1.114 60.700 62.300 -0.811 0.000 1.062 165 V CB 0.655 31.619 31.823 -1.431 0.000 0.979 165 V HN 0.788 nan 8.190 nan 0.000 0.477 166 P HA 0.171 nan 4.420 nan 0.000 0.225 166 P C 0.723 178.275 177.300 0.420 0.000 1.768 166 P CA 0.056 63.231 63.100 0.125 0.000 0.943 166 P CB 0.515 32.404 31.700 0.315 0.000 1.936 167 A N 1.573 124.560 122.820 0.278 0.000 1.902 167 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 167 A C 2.142 179.946 177.584 0.367 0.000 1.181 167 A CA 1.372 53.702 52.037 0.489 0.000 0.623 167 A CB -0.809 18.439 19.000 0.413 0.000 0.818 167 A HN 0.260 nan 8.150 nan 0.000 0.443 168 E N -0.727 119.604 120.200 0.218 0.000 2.077 168 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 168 E C 2.246 178.897 176.600 0.085 0.000 0.989 168 E CA 1.140 57.621 56.400 0.134 0.000 0.800 168 E CB -0.229 29.520 29.700 0.083 0.000 0.746 168 E HN 0.616 nan 8.360 nan 0.000 0.452 169 R N 0.398 120.923 120.500 0.042 0.000 2.117 169 R HA -0.169 4.171 4.340 -0.000 0.000 0.243 169 R C 1.018 177.140 176.300 -0.298 0.000 1.143 169 R CA 1.466 57.458 56.100 -0.180 0.000 0.968 169 R CB -0.131 29.970 30.300 -0.332 0.000 0.863 169 R HN 0.131 nan 8.270 nan 0.000 0.444 170 F N 0.913 120.925 119.950 0.103 0.000 2.639 170 F HA 0.224 4.751 4.527 -0.000 0.000 0.300 170 F C 0.034 175.856 175.800 0.038 0.000 1.109 170 F CA -0.261 57.770 58.000 0.052 0.000 1.335 170 F CB 0.508 39.517 39.000 0.016 0.000 1.014 170 F HN 0.037 nan 8.300 nan 0.000 0.537 171 D N 0.557 121.054 120.400 0.162 0.000 2.837 171 D HA -0.172 4.467 4.640 -0.000 0.000 0.230 171 D C 0.675 177.059 176.300 0.139 0.000 1.152 171 D CA 0.372 54.443 54.000 0.118 0.000 0.736 171 D CB -0.797 40.049 40.800 0.076 0.000 1.084 171 D HN 0.203 nan 8.370 nan 0.000 0.429 172 L N -0.182 121.165 121.223 0.207 0.000 2.741 172 L HA 0.363 4.703 4.340 -0.000 0.000 0.237 172 L C 1.593 178.596 176.870 0.222 0.000 1.178 172 L CA 1.293 56.259 54.840 0.210 0.000 0.973 172 L CB 0.031 42.259 42.059 0.282 0.000 1.255 172 L HN 0.414 nan 8.230 nan 0.000 0.498 173 G N -0.272 108.635 108.800 0.178 0.000 2.582 173 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.222 173 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.222 173 G C -0.388 174.619 174.900 0.179 0.000 1.311 173 G CA -0.896 44.298 45.100 0.156 0.000 0.915 173 G HN 0.111 nan 8.290 nan 0.000 0.528 174 E N 0.969 121.264 120.200 0.159 0.000 2.437 174 E HA 0.384 4.733 4.350 -0.000 0.000 0.263 174 E C 0.519 177.258 176.600 0.232 0.000 1.030 174 E CA 0.130 56.626 56.400 0.159 0.000 0.934 174 E CB 0.279 30.053 29.700 0.124 0.000 0.943 174 E HN 0.463 nan 8.360 nan 0.000 0.444 175 D N 1.137 121.628 120.400 0.152 0.000 2.378 175 D HA 0.178 4.817 4.640 -0.000 0.000 0.238 175 D C -0.567 175.834 176.300 0.168 0.000 1.180 175 D CA 0.694 54.744 54.000 0.083 0.000 0.895 175 D CB 0.204 41.015 40.800 0.019 0.000 1.192 175 D HN 0.371 nan 8.370 nan 0.000 0.438 176 Y N -2.350 117.932 120.300 -0.030 0.000 2.641 176 Y HA 0.386 4.936 4.550 -0.000 0.000 0.333 176 Y C -1.327 174.533 175.900 -0.068 0.000 1.174 176 Y CA -1.386 56.691 58.100 -0.038 0.000 1.057 176 Y CB 0.430 38.872 38.460 -0.030 0.000 1.322 176 Y HN 0.138 nan 8.280 nan 0.000 0.457 177 L N 3.174 124.455 121.223 0.097 0.000 2.456 177 L HA 0.135 4.475 4.340 -0.000 0.000 0.272 177 L C 0.115 176.988 176.870 0.004 0.000 1.189 177 L CA -0.541 54.298 54.840 -0.001 0.000 0.846 177 L CB 0.534 42.615 42.059 0.036 0.000 1.111 177 L HN 0.678 nan 8.230 nan 0.000 0.475 178 L N 6.585 127.738 121.223 -0.116 0.000 2.500 178 L HA 0.214 4.554 4.340 -0.000 0.000 0.272 178 L C -2.121 174.748 176.870 -0.001 0.000 1.149 178 L CA -0.934 53.849 54.840 -0.094 0.000 0.897 178 L CB -0.020 41.957 42.059 -0.137 0.000 1.178 178 L HN 0.295 nan 8.230 nan 0.000 0.473 179 P HA 0.171 nan 4.420 nan 0.000 0.271 179 P C -1.188 176.117 177.300 0.009 0.000 1.233 179 P CA -0.035 63.086 63.100 0.035 0.000 0.764 179 P CB 0.876 32.603 31.700 0.045 0.000 0.825 180 V N 5.276 125.191 119.914 0.002 0.000 2.540 180 V HA 0.429 4.549 4.120 -0.000 0.000 0.302 180 V C 1.082 177.167 176.094 -0.014 0.000 1.035 180 V CA -0.476 61.818 62.300 -0.010 0.000 0.873 180 V CB 1.929 33.745 31.823 -0.012 0.000 0.992 180 V HN 0.566 nan 8.190 nan 0.000 0.428 181 R N 1.354 121.841 120.500 -0.021 0.000 2.572 181 R HA 0.503 4.843 4.340 -0.000 0.000 0.370 181 R C -0.514 175.765 176.300 -0.036 0.000 1.005 181 R CA -0.423 55.663 56.100 -0.023 0.000 1.146 181 R CB 0.805 31.096 30.300 -0.016 0.000 1.390 181 R HN 0.589 nan 8.270 nan 0.000 0.553 182 D N 0.383 120.752 120.400 -0.051 0.000 2.622 182 D HA 0.280 4.919 4.640 -0.000 0.000 0.255 182 D C -1.611 174.621 176.300 -0.112 0.000 1.246 182 D CA -0.618 53.340 54.000 -0.070 0.000 0.795 182 D CB 2.459 43.225 40.800 -0.057 0.000 1.369 182 D HN 0.075 nan 8.370 nan 0.000 0.425 183 L N 2.709 123.844 121.223 -0.147 0.000 2.470 183 L HA 0.362 4.702 4.340 -0.000 0.000 0.253 183 L C -2.528 174.215 176.870 -0.211 0.000 1.163 183 L CA -1.607 53.086 54.840 -0.246 0.000 0.932 183 L CB 1.754 43.600 42.059 -0.354 0.000 1.213 183 L HN 0.018 nan 8.230 nan 0.000 0.485 184 P HA 0.114 nan 4.420 nan 0.000 0.267 184 P C -0.906 176.319 177.300 -0.125 0.000 1.209 184 P CA 0.146 63.182 63.100 -0.107 0.000 0.763 184 P CB 1.232 32.891 31.700 -0.068 0.000 0.816 185 V N 2.815 122.670 119.914 -0.098 0.000 2.789 185 V HA 0.562 4.682 4.120 -0.000 0.000 0.311 185 V C 0.111 176.191 176.094 -0.023 0.000 1.073 185 V CA -0.558 61.697 62.300 -0.075 0.000 0.921 185 V CB 2.191 33.951 31.823 -0.104 0.000 1.009 185 V HN 0.627 nan 8.190 nan 0.000 0.426 186 S N 3.221 118.931 115.700 0.017 0.000 2.568 186 S HA 0.880 5.349 4.470 -0.000 0.000 0.302 186 S C -1.099 173.577 174.600 0.128 0.000 1.082 186 S CA -0.636 57.599 58.200 0.059 0.000 1.009 186 S CB 2.021 65.260 63.200 0.065 0.000 1.069 186 S HN 0.543 nan 8.310 nan 0.000 0.500 187 V N 2.514 122.518 119.914 0.149 0.000 2.524 187 V HA 0.485 4.605 4.120 -0.000 0.000 0.297 187 V C -0.424 175.764 176.094 0.155 0.000 1.035 187 V CA -0.506 61.947 62.300 0.255 0.000 0.867 187 V CB 1.581 33.539 31.823 0.226 0.000 1.004 187 V HN 1.054 nan 8.190 nan 0.000 0.426 188 T N 3.434 118.074 114.554 0.142 0.000 2.824 188 T HA 0.635 4.985 4.350 -0.000 0.000 0.280 188 T C -0.122 174.584 174.700 0.010 0.000 0.995 188 T CA -0.450 61.691 62.100 0.068 0.000 1.009 188 T CB 1.501 70.409 68.868 0.067 0.000 0.955 188 T HN 0.653 nan 8.240 nan 0.000 0.452 189 S N 2.451 118.163 115.700 0.020 0.000 2.542 189 S HA 0.531 5.001 4.470 -0.000 0.000 0.293 189 S C -0.698 173.914 174.600 0.021 0.000 1.089 189 S CA -0.885 57.330 58.200 0.024 0.000 0.961 189 S CB 1.363 64.600 63.200 0.062 0.000 1.062 189 S HN 0.612 nan 8.310 nan 0.000 0.483 190 L N 2.884 124.113 121.223 0.010 0.000 2.360 190 L HA 0.400 4.740 4.340 -0.000 0.000 0.276 190 L C -1.367 175.478 176.870 -0.042 0.000 1.121 190 L CA -0.338 54.481 54.840 -0.035 0.000 0.845 190 L CB 0.308 42.352 42.059 -0.024 0.000 1.143 190 L HN 0.603 nan 8.230 nan 0.000 0.452 191 I N 5.280 125.747 120.570 -0.172 0.000 2.336 191 I HA 0.227 4.397 4.170 -0.000 0.000 0.292 191 I C -0.206 175.774 176.117 -0.229 0.000 0.991 191 I CA -0.152 61.040 61.300 -0.180 0.000 1.227 191 I CB 1.689 39.568 38.000 -0.203 0.000 1.366 191 I HN 0.154 nan 8.210 nan 0.000 0.466 192 V N 6.733 126.582 119.914 -0.108 0.000 2.340 192 V HA 0.694 4.814 4.120 -0.000 0.000 0.277 192 V C 0.772 176.837 176.094 -0.049 0.000 1.017 192 V CA 0.013 62.261 62.300 -0.087 0.000 0.820 192 V CB 0.142 31.924 31.823 -0.067 0.000 1.028 192 V HN 1.098 nan 8.190 nan 0.000 0.436 193 G N 5.382 114.174 108.800 -0.013 0.000 2.565 193 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.295 193 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.295 193 G C 0.630 175.550 174.900 0.033 0.000 1.165 193 G CA 0.652 45.762 45.100 0.017 0.000 0.977 193 G HN 0.966 nan 8.290 nan 0.000 0.546 194 N N 1.443 120.145 118.700 0.004 0.000 2.270 194 N HA 0.179 4.919 4.740 -0.000 0.000 0.198 194 N C 0.392 175.892 175.510 -0.017 0.000 1.117 194 N CA 0.697 53.755 53.050 0.015 0.000 0.845 194 N CB 0.367 38.854 38.487 0.001 0.000 0.980 194 N HN 0.738 nan 8.380 nan 0.000 0.486 195 K N 0.270 120.627 120.400 -0.072 0.000 2.208 195 K HA 0.358 4.678 4.320 -0.000 0.000 0.247 195 K C -1.092 175.451 176.600 -0.094 0.000 0.953 195 K CA -0.914 55.252 56.287 -0.202 0.000 0.837 195 K CB 1.433 33.727 32.500 -0.344 0.000 1.131 195 K HN 0.147 nan 8.250 nan 0.000 0.431 196 Y N -0.784 119.424 120.300 -0.152 0.000 2.485 196 Y HA 0.702 5.252 4.550 -0.001 0.000 0.345 196 Y C -1.261 174.645 175.900 0.011 0.000 0.998 196 Y CA -1.621 56.440 58.100 -0.065 0.000 1.059 196 Y CB 0.880 39.322 38.460 -0.029 0.000 1.234 196 Y HN 0.189 nan 8.280 nan 0.000 0.461 197 L N 4.139 125.492 121.223 0.217 0.000 2.388 197 L HA 0.428 4.768 4.340 -0.000 0.000 0.267 197 L C -0.556 176.397 176.870 0.138 0.000 0.995 197 L CA -0.701 54.270 54.840 0.218 0.000 0.864 197 L CB 1.311 43.464 42.059 0.157 0.000 1.216 197 L HN 0.639 nan 8.230 nan 0.000 0.430 198 V N 1.921 121.933 119.914 0.162 0.000 2.901 198 V HA 0.026 4.146 4.120 -0.000 0.000 0.307 198 V C 0.811 176.751 176.094 -0.257 0.000 1.084 198 V CA 0.039 62.320 62.300 -0.032 0.000 1.184 198 V CB 0.405 32.229 31.823 0.002 0.000 0.941 198 V HN 0.896 nan 8.190 nan 0.000 0.493 199 D N 2.655 122.766 120.400 -0.481 0.000 2.803 199 D HA -0.124 4.516 4.640 -0.000 0.000 0.233 199 D C -2.100 174.059 176.300 -0.234 0.000 1.182 199 D CA 0.032 53.699 54.000 -0.555 0.000 0.726 199 D CB -0.178 39.991 40.800 -1.051 0.000 0.987 199 D HN 0.493 nan 8.370 nan 0.000 0.412 200 P HA 0.062 nan 4.420 nan 0.000 0.265 200 P C 0.092 177.368 177.300 -0.041 0.000 1.193 200 P CA -0.157 62.909 63.100 -0.057 0.000 0.765 200 P CB 0.918 32.601 31.700 -0.029 0.000 0.823 201 S N 3.090 118.774 115.700 -0.028 0.000 2.632 201 S HA 0.195 4.665 4.470 -0.000 0.000 0.267 201 S C 1.373 175.972 174.600 -0.001 0.000 1.276 201 S CA -0.698 57.496 58.200 -0.010 0.000 0.998 201 S CB 1.205 64.400 63.200 -0.008 0.000 0.953 201 S HN 0.448 nan 8.310 nan 0.000 0.547 202 R N 0.814 121.316 120.500 0.004 0.000 2.152 202 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 202 R C 1.768 178.067 176.300 -0.002 0.000 1.117 202 R CA 1.938 58.038 56.100 0.001 0.000 0.981 202 R CB -0.859 29.438 30.300 -0.005 0.000 0.870 202 R HN 0.956 nan 8.270 nan 0.000 0.451 203 E N 0.396 120.597 120.200 0.002 0.000 2.106 203 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 203 E C 1.642 178.256 176.600 0.022 0.000 0.984 203 E CA 1.248 57.655 56.400 0.011 0.000 0.806 203 E CB 0.124 29.834 29.700 0.017 0.000 0.750 203 E HN 0.466 nan 8.360 nan 0.000 0.458 204 E N -0.159 120.051 120.200 0.017 0.000 2.106 204 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 204 E C 1.751 178.355 176.600 0.008 0.000 0.984 204 E CA 0.775 57.185 56.400 0.017 0.000 0.806 204 E CB -0.003 29.702 29.700 0.009 0.000 0.750 204 E HN 0.294 nan 8.360 nan 0.000 0.458 205 M N 1.085 120.686 119.600 0.002 0.000 2.706 205 M HA -0.096 4.384 4.480 -0.000 0.000 0.253 205 M C 2.100 178.399 176.300 -0.002 0.000 1.063 205 M CA 0.961 56.259 55.300 -0.002 0.000 1.067 205 M CB -1.098 31.503 32.600 0.001 0.000 1.423 205 M HN 0.057 nan 8.290 nan 0.000 0.530 206 S N -0.897 114.805 115.700 0.004 0.000 2.453 206 S HA -0.032 4.438 4.470 -0.000 0.000 0.231 206 S C 1.807 176.410 174.600 0.004 0.000 1.005 206 S CA 0.604 58.807 58.200 0.005 0.000 0.949 206 S CB -0.653 62.555 63.200 0.014 0.000 0.774 206 S HN 0.308 nan 8.310 nan 0.000 0.510 207 V N 1.408 121.322 119.914 0.001 0.000 2.515 207 V HA 0.302 4.422 4.120 -0.000 0.000 0.250 207 V C 1.456 177.543 176.094 -0.012 0.000 1.058 207 V CA 1.119 63.415 62.300 -0.006 0.000 1.064 207 V CB -1.202 30.612 31.823 -0.014 0.000 0.675 207 V HN 0.911 nan 8.190 nan 0.000 0.461 208 G N -0.699 108.091 108.800 -0.016 0.000 2.345 208 G HA2 0.083 4.043 3.960 -0.000 0.000 0.310 208 G HA3 0.083 4.043 3.960 -0.000 0.000 0.310 208 G C -1.347 173.539 174.900 -0.022 0.000 1.476 208 G CA -0.226 44.866 45.100 -0.013 0.000 0.978 208 G HN -0.041 nan 8.290 nan 0.000 0.656 209 D N 1.076 121.476 120.400 -0.001 0.000 3.085 209 D HA 0.333 4.973 4.640 -0.000 0.000 0.243 209 D C 1.087 177.387 176.300 0.001 0.000 1.232 209 D CA 0.362 54.367 54.000 0.008 0.000 0.913 209 D CB -0.401 40.420 40.800 0.035 0.000 1.108 209 D HN 0.610 nan 8.370 nan 0.000 0.468 210 T N -1.174 113.324 114.554 -0.093 0.000 2.853 210 T HA 0.522 4.872 4.350 -0.000 0.000 0.317 210 T C 0.384 174.867 174.700 -0.362 0.000 1.059 210 T CA -0.772 61.163 62.100 -0.274 0.000 0.954 210 T CB 1.090 69.609 68.868 -0.582 0.000 0.994 210 T HN 0.134 nan 8.240 nan 0.000 0.479 211 T N 1.182 115.687 114.554 -0.081 0.000 2.831 211 T HA 0.793 5.143 4.350 -0.000 0.000 0.287 211 T C -1.042 173.755 174.700 0.162 0.000 1.070 211 T CA -1.083 61.018 62.100 0.001 0.000 1.010 211 T CB 2.085 70.973 68.868 0.033 0.000 1.264 211 T HN 0.637 nan 8.240 nan 0.000 0.532 212 L N 0.354 121.656 121.223 0.131 0.000 2.472 212 L HA 0.660 5.000 4.340 -0.000 0.000 0.260 212 L C -1.500 175.434 176.870 0.107 0.000 0.963 212 L CA -0.468 54.471 54.840 0.164 0.000 0.829 212 L CB 2.380 44.557 42.059 0.196 0.000 1.348 212 L HN 1.024 nan 8.230 nan 0.000 0.408 213 T N 5.113 119.732 114.554 0.108 0.000 2.881 213 T HA 0.632 4.982 4.350 -0.000 0.000 0.290 213 T C -0.606 174.143 174.700 0.081 0.000 1.000 213 T CA -0.275 61.877 62.100 0.087 0.000 0.978 213 T CB 1.764 70.682 68.868 0.083 0.000 0.997 213 T HN 0.366 nan 8.240 nan 0.000 0.443 214 I N 2.295 122.902 120.570 0.061 0.000 2.545 214 I HA 0.490 4.660 4.170 -0.000 0.000 0.292 214 I C -0.310 175.829 176.117 0.036 0.000 1.040 214 I CA -0.759 60.567 61.300 0.043 0.000 1.068 214 I CB 2.453 40.451 38.000 -0.003 0.000 1.251 214 I HN 0.497 nan 8.210 nan 0.000 0.424 215 T N 3.014 117.584 114.554 0.027 0.000 2.840 215 T HA 0.483 4.832 4.350 -0.000 0.000 0.287 215 T C -0.132 174.566 174.700 -0.002 0.000 0.991 215 T CA -0.657 61.451 62.100 0.014 0.000 0.964 215 T CB 1.579 70.457 68.868 0.016 0.000 0.954 215 T HN 0.749 nan 8.240 nan 0.000 0.438 216 T N 0.029 114.573 114.554 -0.017 0.000 2.950 216 T HA 0.760 5.110 4.350 -0.000 0.000 0.288 216 T C -0.466 174.208 174.700 -0.043 0.000 1.035 216 T CA -0.965 61.119 62.100 -0.026 0.000 1.028 216 T CB 1.567 70.417 68.868 -0.030 0.000 1.109 216 T HN 0.533 nan 8.240 nan 0.000 0.514 217 D N -0.121 120.254 120.400 -0.041 0.000 2.564 217 D HA 0.318 4.958 4.640 -0.000 0.000 0.273 217 D C 1.319 177.582 176.300 -0.060 0.000 1.192 217 D CA -0.959 53.009 54.000 -0.053 0.000 1.080 217 D CB 0.624 41.400 40.800 -0.041 0.000 1.160 217 D HN 0.621 nan 8.370 nan 0.000 0.607 218 K N -0.864 119.497 120.400 -0.065 0.000 2.049 218 K HA -0.199 4.120 4.320 -0.000 0.000 0.219 218 K C 0.561 177.135 176.600 -0.043 0.000 1.056 218 K CA 2.153 58.404 56.287 -0.059 0.000 0.946 218 K CB -0.209 32.261 32.500 -0.050 0.000 0.723 218 K HN 0.430 nan 8.250 nan 0.000 0.453 219 D N 0.349 120.729 120.400 -0.033 0.000 2.325 219 D HA -0.008 4.632 4.640 -0.000 0.000 0.234 219 D C -0.435 175.852 176.300 -0.023 0.000 1.122 219 D CA 0.410 54.395 54.000 -0.025 0.000 0.850 219 D CB 0.258 41.046 40.800 -0.020 0.000 0.921 219 D HN 0.248 nan 8.370 nan 0.000 0.513 220 D N 0.075 120.458 120.400 -0.027 0.000 3.028 220 D HA -0.148 4.492 4.640 -0.000 0.000 0.207 220 D C -0.177 176.111 176.300 -0.020 0.000 1.100 220 D CA 0.560 54.545 54.000 -0.025 0.000 0.995 220 D CB -1.333 39.455 40.800 -0.021 0.000 1.108 220 D HN 0.313 nan 8.370 nan 0.000 0.421 221 N N 0.326 119.015 118.700 -0.018 0.000 2.518 221 N HA 0.201 4.940 4.740 -0.000 0.000 0.266 221 N C 0.351 175.855 175.510 -0.010 0.000 1.196 221 N CA -0.106 52.937 53.050 -0.012 0.000 0.947 221 N CB 1.011 39.492 38.487 -0.010 0.000 1.098 221 N HN -0.067 nan 8.380 nan 0.000 0.450 222 V N 2.081 121.994 119.914 -0.002 0.000 2.572 222 V HA 0.026 4.146 4.120 -0.000 0.000 0.291 222 V C 1.290 177.388 176.094 0.008 0.000 1.039 222 V CA -0.037 62.267 62.300 0.006 0.000 1.055 222 V CB 1.386 33.222 31.823 0.022 0.000 0.969 222 V HN 0.483 nan 8.190 nan 0.000 0.482 223 V N 3.559 123.476 119.914 0.006 0.000 3.612 223 V HA 0.601 4.721 4.120 -0.000 0.000 0.268 223 V C 0.471 176.571 176.094 0.009 0.000 1.365 223 V CA 0.996 63.297 62.300 0.002 0.000 1.044 223 V CB 0.793 32.611 31.823 -0.009 0.000 0.820 223 V HN 0.981 nan 8.190 nan 0.000 0.444 224 A N 0.300 123.131 122.820 0.019 0.000 2.594 224 A HA 0.834 5.154 4.320 -0.000 0.000 0.296 224 A C -1.226 176.384 177.584 0.043 0.000 1.056 224 A CA -0.446 51.606 52.037 0.026 0.000 0.693 224 A CB 1.503 20.515 19.000 0.019 0.000 1.278 224 A HN 0.103 nan 8.150 nan 0.000 0.408 225 M N 0.318 119.950 119.600 0.053 0.000 2.618 225 M HA 0.760 5.240 4.480 -0.000 0.000 0.281 225 M C -1.012 175.328 176.300 0.067 0.000 1.267 225 M CA -0.734 54.613 55.300 0.078 0.000 0.845 225 M CB 2.527 35.203 32.600 0.125 0.000 1.732 225 M HN 0.699 nan 8.290 nan 0.000 0.461 226 Q N 1.860 121.709 119.800 0.082 0.000 2.418 226 Q HA 0.307 4.647 4.340 -0.000 0.000 0.240 226 Q C -1.836 174.220 176.000 0.094 0.000 0.859 226 Q CA -0.367 55.477 55.803 0.069 0.000 0.916 226 Q CB 1.847 30.620 28.738 0.059 0.000 1.448 226 Q HN 0.590 nan 8.270 nan 0.000 0.439 227 K N 1.978 122.426 120.400 0.082 0.000 2.174 227 K HA 0.765 5.085 4.320 -0.000 0.000 0.275 227 K C -1.012 175.654 176.600 0.109 0.000 1.015 227 K CA -0.129 56.225 56.287 0.112 0.000 0.933 227 K CB 0.826 33.345 32.500 0.032 0.000 1.025 227 K HN 0.641 nan 8.250 nan 0.000 0.463 228 S N 1.075 116.892 115.700 0.195 0.000 2.536 228 S HA 0.770 5.240 4.470 -0.000 0.000 0.271 228 S C -0.973 173.778 174.600 0.251 0.000 1.134 228 S CA -0.223 58.075 58.200 0.163 0.000 0.897 228 S CB 1.787 65.055 63.200 0.115 0.000 1.094 228 S HN 1.122 nan 8.310 nan 0.000 0.473 229 G N 0.564 109.475 108.800 0.184 0.000 2.612 229 G HA2 0.289 4.249 3.960 -0.000 0.000 0.686 229 G HA3 0.289 4.249 3.960 -0.000 0.000 0.686 229 G C -0.063 174.978 174.900 0.234 0.000 1.274 229 G CA -0.512 44.715 45.100 0.211 0.000 0.849 229 G HN 1.230 nan 8.290 nan 0.000 0.595 230 G N 0.507 109.425 108.800 0.195 0.000 3.343 230 G HA2 0.721 4.681 3.960 -0.000 0.000 0.279 230 G HA3 0.721 4.681 3.960 -0.000 0.000 0.279 230 G C -0.110 174.914 174.900 0.208 0.000 0.919 230 G CA 0.663 45.846 45.100 0.138 0.000 1.812 230 G HN 1.848 nan 8.290 nan 0.000 0.584 231 Y N -0.691 119.617 120.300 0.013 0.000 2.597 231 Y HA 0.709 5.258 4.550 -0.002 0.000 0.340 231 Y C -1.239 174.668 175.900 0.011 0.000 1.097 231 Y CA -1.891 56.217 58.100 0.013 0.000 1.037 231 Y CB 1.296 39.768 38.460 0.019 0.000 1.305 231 Y HN -0.016 nan 8.280 nan 0.000 0.463 232 L N 4.012 125.190 121.223 -0.076 0.000 2.276 232 L HA 0.375 4.715 4.340 -0.000 0.000 0.286 232 L C -0.405 176.402 176.870 -0.105 0.000 1.061 232 L CA -0.654 54.086 54.840 -0.166 0.000 0.807 232 L CB 1.366 43.399 42.059 -0.044 0.000 1.177 232 L HN 0.631 nan 8.230 nan 0.000 0.429 233 L N 4.297 125.381 121.223 -0.232 0.000 2.281 233 L HA 0.231 4.571 4.340 -0.000 0.000 0.285 233 L C 0.085 176.974 176.870 0.032 0.000 1.074 233 L CA -0.165 54.670 54.840 -0.008 0.000 0.817 233 L CB 1.134 43.156 42.059 -0.062 0.000 1.168 233 L HN 0.668 nan 8.230 nan 0.000 0.434 234 D N 3.846 124.306 120.400 0.101 0.000 2.389 234 D HA -0.071 4.569 4.640 -0.000 0.000 0.247 234 D C 0.702 177.062 176.300 0.101 0.000 1.128 234 D CA 0.035 54.082 54.000 0.078 0.000 0.884 234 D CB 1.443 42.293 40.800 0.084 0.000 1.194 234 D HN 0.707 nan 8.370 nan 0.000 0.441 235 E N 2.831 123.071 120.200 0.067 0.000 2.106 235 E HA -0.177 4.172 4.350 -0.000 0.000 0.192 235 E C 1.298 177.987 176.600 0.148 0.000 0.984 235 E CA 0.746 57.200 56.400 0.089 0.000 0.806 235 E CB 0.318 30.037 29.700 0.030 0.000 0.750 235 E HN 0.312 nan 8.360 nan 0.000 0.458 236 K N 0.797 121.259 120.400 0.103 0.000 2.026 236 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 236 K C 2.284 178.946 176.600 0.104 0.000 1.048 236 K CA 0.711 57.053 56.287 0.091 0.000 0.929 236 K CB -0.789 31.748 32.500 0.063 0.000 0.713 236 K HN 0.278 nan 8.250 nan 0.000 0.439 237 L N 0.247 121.541 121.223 0.119 0.000 2.013 237 L HA -0.236 4.103 4.340 -0.000 0.000 0.212 237 L C 2.451 179.375 176.870 0.091 0.000 1.073 237 L CA 1.468 56.384 54.840 0.126 0.000 0.753 237 L CB -0.339 41.815 42.059 0.158 0.000 0.890 237 L HN 0.049 nan 8.230 nan 0.000 0.432 238 F N 1.215 121.172 119.950 0.012 0.000 2.065 238 F HA -0.339 4.187 4.527 -0.002 0.000 0.298 238 F C 2.251 178.032 175.800 -0.031 0.000 1.112 238 F CA 2.215 60.207 58.000 -0.013 0.000 1.212 238 F CB -0.416 38.582 39.000 -0.003 0.000 0.975 238 F HN 0.234 nan 8.300 nan 0.000 0.476 239 D N 0.234 120.677 120.400 0.072 0.000 2.116 239 D HA -0.260 4.380 4.640 -0.000 0.000 0.193 239 D C 2.176 178.391 176.300 -0.142 0.000 0.998 239 D CA 1.787 55.772 54.000 -0.025 0.000 0.836 239 D CB -0.632 40.207 40.800 0.064 0.000 0.951 239 D HN 0.563 nan 8.370 nan 0.000 0.449 240 E N -0.017 120.126 120.200 -0.095 0.000 2.031 240 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 240 E C 2.099 178.557 176.600 -0.236 0.000 0.994 240 E CA 0.439 56.784 56.400 -0.093 0.000 0.800 240 E CB -0.073 29.637 29.700 0.017 0.000 0.752 240 E HN 0.022 nan 8.360 nan 0.000 0.447 241 L N 1.473 122.459 121.223 -0.394 0.000 2.191 241 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 241 L C 2.117 178.716 176.870 -0.451 0.000 1.103 241 L CA 1.215 55.707 54.840 -0.580 0.000 0.769 241 L CB -0.709 40.991 42.059 -0.598 0.000 0.908 241 L HN 0.313 nan 8.230 nan 0.000 0.438 242 L N -1.013 119.902 121.223 -0.513 0.000 1.989 242 L HA -0.262 4.078 4.340 -0.000 0.000 0.211 242 L C 2.140 178.870 176.870 -0.234 0.000 1.071 242 L CA 1.905 56.478 54.840 -0.445 0.000 0.749 242 L CB -0.381 41.387 42.059 -0.486 0.000 0.890 242 L HN 0.310 nan 8.230 nan 0.000 0.431 243 D N -0.748 119.544 120.400 -0.181 0.000 2.097 243 D HA -0.153 4.486 4.640 -0.000 0.000 0.197 243 D C 2.260 178.513 176.300 -0.078 0.000 0.984 243 D CA 1.291 55.232 54.000 -0.099 0.000 0.826 243 D CB -0.229 40.532 40.800 -0.064 0.000 0.973 243 D HN 0.210 nan 8.370 nan 0.000 0.460 244 V N 1.048 120.902 119.914 -0.100 0.000 2.287 244 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 244 V C 2.568 178.640 176.094 -0.036 0.000 1.053 244 V CA 1.743 64.012 62.300 -0.052 0.000 1.027 244 V CB -0.607 31.162 31.823 -0.090 0.000 0.646 244 V HN 0.130 nan 8.190 nan 0.000 0.447 245 S N -0.287 115.358 115.700 -0.091 0.000 2.368 245 S HA -0.086 4.384 4.470 -0.000 0.000 0.225 245 S C 1.869 176.459 174.600 -0.017 0.000 1.030 245 S CA 1.572 59.749 58.200 -0.039 0.000 0.999 245 S CB -0.330 62.820 63.200 -0.084 0.000 0.844 245 S HN 0.513 nan 8.310 nan 0.000 0.459 246 I N 1.774 122.317 120.570 -0.044 0.000 2.286 246 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 246 I C 2.057 178.165 176.117 -0.015 0.000 1.115 246 I CA 1.124 62.405 61.300 -0.032 0.000 1.392 246 I CB -0.681 37.295 38.000 -0.040 0.000 1.065 246 I HN 0.347 nan 8.210 nan 0.000 0.418 247 N N 0.407 119.103 118.700 -0.005 0.000 2.025 247 N HA -0.188 4.552 4.740 -0.000 0.000 0.194 247 N C 1.983 177.507 175.510 0.023 0.000 1.044 247 N CA 1.918 54.975 53.050 0.012 0.000 0.851 247 N CB -0.196 38.307 38.487 0.026 0.000 1.036 247 N HN 0.321 nan 8.380 nan 0.000 0.422 248 C N 0.709 120.042 119.300 0.055 0.000 2.401 248 C HA -0.119 4.341 4.460 -0.000 0.000 0.276 248 C C 2.928 177.899 174.990 -0.032 0.000 1.233 248 C CA 0.749 59.811 59.018 0.073 0.000 1.753 248 C CB -1.432 26.453 27.740 0.242 0.000 2.029 248 C HN 0.513 nan 8.230 nan 0.000 0.478 249 A N 0.142 122.946 122.820 -0.026 0.000 1.908 249 A HA -0.212 4.107 4.320 -0.000 0.000 0.218 249 A C 2.296 179.843 177.584 -0.062 0.000 1.181 249 A CA 1.609 53.608 52.037 -0.064 0.000 0.627 249 A CB -0.598 18.378 19.000 -0.041 0.000 0.818 249 A HN 0.658 nan 8.150 nan 0.000 0.445 250 R N -0.479 119.998 120.500 -0.037 0.000 2.073 250 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 250 R C 2.243 178.531 176.300 -0.021 0.000 1.134 250 R CA 1.871 57.954 56.100 -0.028 0.000 0.952 250 R CB -0.226 30.065 30.300 -0.015 0.000 0.850 250 R HN 0.526 nan 8.270 nan 0.000 0.433 251 K N 0.311 120.698 120.400 -0.021 0.000 2.026 251 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 251 K C 2.090 178.671 176.600 -0.033 0.000 1.048 251 K CA 1.193 57.470 56.287 -0.016 0.000 0.929 251 K CB -0.124 32.373 32.500 -0.004 0.000 0.713 251 K HN 0.128 nan 8.250 nan 0.000 0.439 252 L N 0.357 121.526 121.223 -0.089 0.000 2.079 252 L HA -0.189 4.150 4.340 -0.000 0.000 0.210 252 L C 2.563 179.473 176.870 0.065 0.000 1.081 252 L CA 1.138 55.921 54.840 -0.094 0.000 0.752 252 L CB -0.310 41.604 42.059 -0.241 0.000 0.896 252 L HN 0.174 nan 8.230 nan 0.000 0.433 253 R N 0.359 120.877 120.500 0.030 0.000 2.152 253 R HA -0.183 4.156 4.340 -0.000 0.000 0.232 253 R C 2.173 178.570 176.300 0.162 0.000 1.117 253 R CA 1.459 57.592 56.100 0.055 0.000 0.981 253 R CB -0.016 30.252 30.300 -0.054 0.000 0.870 253 R HN 0.559 nan 8.270 nan 0.000 0.451 254 E N 0.044 120.304 120.200 0.099 0.000 2.358 254 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 254 E C 0.923 177.576 176.600 0.087 0.000 1.010 254 E CA 0.643 57.092 56.400 0.081 0.000 0.856 254 E CB 0.033 29.755 29.700 0.036 0.000 0.795 254 E HN 0.212 nan 8.360 nan 0.000 0.504 255 K N 0.053 120.507 120.400 0.090 0.000 2.574 255 K HA -0.022 4.298 4.320 -0.000 0.000 0.193 255 K C 0.641 177.179 176.600 -0.103 0.000 1.035 255 K CA 0.619 56.893 56.287 -0.021 0.000 0.982 255 K CB -0.058 32.391 32.500 -0.084 0.000 0.795 255 K HN 0.208 nan 8.250 nan 0.000 0.491 256 F N 1.031 120.962 119.950 -0.031 0.000 2.695 256 F HA 0.079 4.606 4.527 -0.000 0.000 0.303 256 F C 0.993 176.782 175.800 -0.019 0.000 1.091 256 F CA -0.183 57.802 58.000 -0.025 0.000 1.300 256 F CB 0.445 39.429 39.000 -0.027 0.000 1.071 256 F HN -0.106 nan 8.300 nan 0.000 0.578 257 K N 0.000 120.472 120.400 0.120 0.000 2.780 257 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 257 K CA 0.000 56.327 56.287 0.067 0.000 0.838 257 K CB 0.000 32.536 32.500 0.060 0.000 1.064 257 K HN 0.000 nan 8.250 nan 0.000 0.543