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 1cug_1_A DATA FIRST_RESID 17 DATA SEQUENCE ETTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AASIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcKTGDL VcTGSLIVAA PHLAYGPDAR GPAPEFLIEK VRAVRGS 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.602 176.600 0.004 0.000 1.382 17 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 17 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 18 T N -2.690 111.868 114.554 0.006 0.000 3.118 18 T HA 0.017 nan 4.350 nan 0.000 0.260 18 T C -0.729 173.987 174.700 0.027 0.000 1.139 18 T CA 0.839 62.949 62.100 0.017 0.000 1.085 18 T CB 0.128 69.006 68.868 0.016 0.000 0.934 18 T HN -0.262 7.980 8.240 0.003 0.000 0.518 19 T N 3.502 118.066 114.554 0.018 0.000 2.815 19 T HA 0.160 nan 4.350 nan 0.000 0.289 19 T C -1.200 173.508 174.700 0.013 0.000 1.000 19 T CA -0.183 61.927 62.100 0.017 0.000 0.958 19 T CB 1.080 69.951 68.868 0.004 0.000 0.944 19 T HN -0.380 7.824 8.240 0.011 0.043 0.442 20 R N 5.179 125.690 120.500 0.020 0.000 2.532 20 R HA 0.257 nan 4.340 nan 0.000 0.297 20 R C -1.735 174.560 176.300 -0.009 0.000 0.984 20 R CA -1.502 54.605 56.100 0.012 0.000 0.884 20 R CB 2.854 33.180 30.300 0.044 0.000 1.182 20 R HN 0.238 8.526 8.270 0.031 0.000 0.442 21 D N 5.432 125.803 120.400 -0.048 0.000 2.957 21 D HA 0.241 nan 4.640 nan 0.000 0.352 21 D C -0.207 175.997 176.300 -0.161 0.000 1.352 21 D CA -0.139 53.812 54.000 -0.082 0.000 0.831 21 D CB 1.300 42.054 40.800 -0.077 0.000 1.147 21 D HN 0.495 8.833 8.370 -0.054 0.000 0.467 22 D N 1.730 122.026 120.400 -0.172 0.000 2.144 22 D HA -0.252 nan 4.640 nan 0.000 0.199 22 D C 1.828 177.710 176.300 -0.696 0.000 0.984 22 D CA 3.716 57.476 54.000 -0.399 0.000 0.834 22 D CB -0.229 40.424 40.800 -0.244 0.000 0.955 22 D HN 0.076 8.397 8.370 -0.081 0.000 0.465 23 L N -0.775 120.259 121.223 -0.315 0.000 2.027 23 L HA -0.247 nan 4.340 nan 0.000 0.206 23 L C 1.050 177.760 176.870 -0.267 0.000 1.074 23 L CA 3.345 58.057 54.840 -0.213 0.000 0.745 23 L CB -0.296 41.790 42.059 0.045 0.000 0.898 23 L HN -0.336 7.810 8.230 -0.140 0.000 0.433 24 I N -2.349 118.106 120.570 -0.191 0.000 2.226 24 I HA -0.503 nan 4.170 nan 0.000 0.245 24 I C 1.818 177.822 176.117 -0.189 0.000 1.100 24 I CA 3.499 64.712 61.300 -0.145 0.000 1.374 24 I CB -0.297 37.643 38.000 -0.101 0.000 1.057 24 I HN -0.361 7.753 8.210 -0.161 0.000 0.413 25 N N -2.219 116.325 118.700 -0.260 0.000 2.416 25 N HA -0.052 nan 4.740 nan 0.000 0.177 25 N C 1.038 176.348 175.510 -0.333 0.000 1.036 25 N CA 0.401 53.303 53.050 -0.246 0.000 0.901 25 N CB 0.009 38.363 38.487 -0.221 0.000 0.976 25 N HN -0.163 8.046 8.380 -0.285 0.000 0.444 26 G N 0.756 109.179 108.800 -0.629 0.000 2.414 26 G HA2 -0.141 nan 3.960 nan 0.000 0.236 26 G HA3 -0.141 nan 3.960 nan 0.000 0.236 26 G C -2.003 172.762 174.900 -0.224 0.000 1.293 26 G CA -0.044 44.552 45.100 -0.839 0.000 0.869 26 G HN -0.455 7.259 8.290 -0.719 0.145 0.556 27 N N 1.831 120.563 118.700 0.054 0.000 2.430 27 N HA -0.015 nan 4.740 nan 0.000 0.265 27 N C 0.891 176.570 175.510 0.282 0.000 1.100 27 N CA 0.661 53.800 53.050 0.147 0.000 0.961 27 N CB 1.011 39.575 38.487 0.129 0.000 1.075 27 N HN 0.165 8.612 8.380 0.113 0.000 0.478 28 S N 6.710 122.527 115.700 0.195 0.000 2.419 28 S HA -0.241 nan 4.470 nan 0.000 0.233 28 S C 1.116 175.791 174.600 0.126 0.000 1.016 28 S CA 2.669 60.979 58.200 0.184 0.000 0.974 28 S CB 0.020 63.289 63.200 0.114 0.000 0.786 28 S HN 0.791 9.177 8.310 0.127 0.000 0.492 29 A N -0.239 122.644 122.820 0.105 0.000 2.119 29 A HA 0.034 nan 4.320 nan 0.000 0.217 29 A C 0.078 177.702 177.584 0.067 0.000 1.153 29 A CA 1.466 53.545 52.037 0.069 0.000 0.692 29 A CB -0.074 18.959 19.000 0.056 0.000 0.799 29 A HN 0.013 8.199 8.150 0.107 0.028 0.458 30 S N -2.677 113.089 115.700 0.109 0.000 2.300 30 S HA 0.169 nan 4.470 nan 0.000 0.172 30 S C -0.555 174.079 174.600 0.056 0.000 1.484 30 S CA -0.870 57.380 58.200 0.083 0.000 1.265 30 S CB 0.191 63.457 63.200 0.110 0.000 1.313 30 S HN -0.438 7.805 8.310 0.170 0.169 0.387 31 c N 1.407 119.958 118.600 -0.082 0.000 2.679 31 c HA -0.079 nan 4.570 nan 0.000 0.417 31 c C 0.740 174.440 174.090 -0.650 0.000 1.302 31 c CA 1.301 57.360 56.329 -0.450 0.000 1.973 31 c CB 0.127 42.462 42.510 -0.291 0.000 2.715 31 c HN 0.171 8.376 8.230 -0.041 0.000 0.628 32 A N 3.634 125.681 122.820 -1.289 0.000 2.313 32 A HA 0.081 nan 4.320 nan 0.000 0.261 32 A C -0.556 176.703 177.584 -0.541 0.000 1.090 32 A CA -0.301 51.201 52.037 -0.893 0.000 0.807 32 A CB 0.832 19.100 19.000 -1.220 0.000 1.055 32 A HN 0.337 7.065 8.150 -2.369 0.000 0.492 33 D N -0.963 119.220 120.400 -0.362 0.000 2.234 33 D HA 0.017 nan 4.640 nan 0.000 0.205 33 D C -0.426 175.695 176.300 -0.298 0.000 0.962 33 D CA 2.360 56.194 54.000 -0.277 0.000 0.855 33 D CB 1.007 41.672 40.800 -0.224 0.000 0.951 33 D HN -0.258 7.917 8.370 -0.325 0.000 0.500 34 V N -1.871 117.832 119.914 -0.351 0.000 2.656 34 V HA 0.641 nan 4.120 nan 0.000 0.307 34 V C -1.846 174.159 176.094 -0.148 0.000 1.051 34 V CA -0.924 61.190 62.300 -0.310 0.000 0.893 34 V CB 2.973 34.434 31.823 -0.603 0.000 0.999 34 V HN -0.638 7.303 8.190 -0.369 0.028 0.426 35 I N 4.056 124.619 120.570 -0.010 0.000 2.447 35 I HA 0.668 nan 4.170 nan 0.000 0.287 35 I C -2.163 174.098 176.117 0.240 0.000 1.023 35 I CA -1.265 60.119 61.300 0.140 0.000 1.083 35 I CB 2.792 40.879 38.000 0.146 0.000 1.245 35 I HN 0.462 8.664 8.210 -0.013 0.000 0.434 36 F N 8.958 128.975 119.950 0.111 0.000 2.411 36 F HA 0.665 nan 4.527 nan 0.000 0.352 36 F C -2.594 173.273 175.800 0.112 0.000 1.123 36 F CA -2.476 55.599 58.000 0.124 0.000 1.044 36 F CB 2.686 41.769 39.000 0.138 0.000 1.135 36 F HN 0.790 9.321 8.300 0.385 0.000 0.461 37 I N 8.201 128.533 120.570 -0.398 0.000 2.389 37 I HA 0.476 nan 4.170 nan 0.000 0.288 37 I C -2.647 173.091 176.117 -0.632 0.000 0.999 37 I CA -1.069 59.947 61.300 -0.474 0.000 1.129 37 I CB 2.019 39.696 38.000 -0.538 0.000 1.288 37 I HN 0.405 8.476 8.210 -0.232 0.000 0.444 38 Y N 9.097 129.008 120.300 -0.648 0.000 2.442 38 Y HA 0.477 nan 4.550 nan 0.000 0.344 38 Y C -2.953 172.843 175.900 -0.174 0.000 0.976 38 Y CA -2.066 55.754 58.100 -0.466 0.000 1.040 38 Y CB 4.432 42.593 38.460 -0.499 0.000 1.228 38 Y HN 0.473 8.576 8.280 -0.296 0.000 0.451 39 A N 6.252 128.607 122.820 -0.775 0.000 2.303 39 A HA 0.601 nan 4.320 nan 0.000 0.320 39 A C -2.145 175.142 177.584 -0.494 0.000 1.192 39 A CA -1.982 49.786 52.037 -0.448 0.000 0.821 39 A CB 2.270 21.029 19.000 -0.401 0.000 1.188 39 A HN 0.696 8.282 8.150 -0.940 0.000 0.492 40 R N 2.346 122.859 120.500 0.022 0.000 2.652 40 R HA 0.415 nan 4.340 nan 0.000 0.271 40 R C 0.255 176.673 176.300 0.196 0.000 1.129 40 R CA -0.977 55.239 56.100 0.194 0.000 1.200 40 R CB 0.952 31.398 30.300 0.245 0.000 1.146 40 R HN 0.400 8.792 8.270 0.203 0.000 0.581 41 G N -2.509 106.413 108.800 0.203 0.000 2.588 41 G HA2 0.117 nan 3.960 nan 0.000 0.281 41 G HA3 0.117 nan 3.960 nan 0.000 0.281 41 G C -0.951 173.953 174.900 0.007 0.000 1.236 41 G CA -1.790 43.300 45.100 -0.016 0.000 0.969 41 G HN 0.189 9.046 8.290 0.348 -0.359 0.504 42 S N -0.633 115.048 115.700 -0.031 0.000 2.549 42 S HA -0.138 nan 4.470 nan 0.000 0.286 42 S C 0.667 175.260 174.600 -0.011 0.000 1.314 42 S CA 2.329 60.516 58.200 -0.022 0.000 1.062 42 S CB 0.236 63.434 63.200 -0.004 0.000 0.865 42 S HN 0.171 8.431 8.310 -0.083 0.000 0.498 43 T N 2.520 117.048 114.554 -0.043 0.000 6.885 43 T HA -0.340 nan 4.350 nan 0.000 0.286 43 T C 0.023 174.718 174.700 -0.009 0.000 2.119 43 T CA 1.635 63.719 62.100 -0.027 0.000 3.358 43 T CB -1.210 67.658 68.868 0.000 0.000 1.764 43 T HN 0.534 8.725 8.240 -0.082 0.000 1.202 44 E N 0.948 121.149 120.200 0.002 0.000 2.374 44 E HA 0.070 nan 4.350 nan 0.000 0.260 44 E C -0.157 176.445 176.600 0.004 0.000 1.101 44 E CA -0.006 56.415 56.400 0.034 0.000 0.907 44 E CB 1.501 31.260 29.700 0.098 0.000 1.014 44 E HN -0.729 7.552 8.360 -0.013 0.071 0.427 45 T N -2.153 112.411 114.554 0.017 0.000 2.847 45 T HA 0.162 nan 4.350 nan 0.000 0.279 45 T C 0.866 175.574 174.700 0.015 0.000 0.984 45 T CA -1.038 61.065 62.100 0.005 0.000 0.988 45 T CB 1.531 70.402 68.868 0.006 0.000 1.040 45 T HN 0.144 8.403 8.240 0.032 0.000 0.528 46 G N 1.660 110.463 108.800 0.005 0.000 2.581 46 G HA2 -0.332 nan 3.960 nan 0.000 0.291 46 G HA3 -0.332 nan 3.960 nan 0.000 0.291 46 G C -0.698 174.216 174.900 0.023 0.000 1.277 46 G CA 1.120 46.228 45.100 0.013 0.000 0.959 46 G HN 0.166 8.453 8.290 -0.005 0.000 0.554 47 N N -0.546 118.184 118.700 0.049 0.000 2.171 47 N HA 0.156 nan 4.740 nan 0.000 0.212 47 N C 0.403 176.009 175.510 0.160 0.000 1.184 47 N CA -0.198 52.901 53.050 0.082 0.000 0.888 47 N CB 1.767 40.291 38.487 0.061 0.000 1.038 47 N HN 0.000 8.408 8.380 0.046 0.000 0.517 48 L N -2.359 118.957 121.223 0.155 0.000 2.717 48 L HA 0.227 nan 4.340 nan 0.000 0.239 48 L C 0.032 177.039 176.870 0.229 0.000 1.086 48 L CA 0.063 55.035 54.840 0.220 0.000 0.897 48 L CB 1.179 43.290 42.059 0.085 0.000 1.214 48 L HN 0.021 8.311 8.230 0.101 0.000 0.508 49 G N -1.370 107.519 108.800 0.149 0.000 2.564 49 G HA2 -0.446 nan 3.960 nan 0.000 0.273 49 G HA3 -0.446 nan 3.960 nan 0.000 0.273 49 G C -0.040 174.898 174.900 0.063 0.000 1.242 49 G CA 0.796 45.974 45.100 0.130 0.000 0.951 49 G HN -0.409 7.947 8.290 0.110 0.000 0.564 50 T N -3.006 111.577 114.554 0.047 0.000 2.978 50 T HA -0.005 nan 4.350 nan 0.000 0.262 50 T C 1.238 175.857 174.700 -0.135 0.000 1.063 50 T CA 2.171 64.246 62.100 -0.043 0.000 1.140 50 T CB 0.368 69.203 68.868 -0.055 0.000 0.886 50 T HN -0.178 8.526 8.240 0.106 -0.401 0.470 51 L N -0.443 120.668 121.223 -0.187 0.000 2.357 51 L HA 0.301 nan 4.340 nan 0.000 0.211 51 L C 1.739 178.398 176.870 -0.353 0.000 1.075 51 L CA 0.908 55.544 54.840 -0.339 0.000 0.830 51 L CB -0.017 41.687 42.059 -0.592 0.000 0.996 51 L HN -0.403 7.776 8.230 -0.085 0.000 0.467 52 G N -0.062 108.488 108.800 -0.417 0.000 2.476 52 G HA2 -0.238 nan 3.960 nan 0.000 0.218 52 G HA3 -0.238 nan 3.960 nan 0.000 0.218 52 G C -1.847 172.914 174.900 -0.232 0.000 1.164 52 G CA 3.345 48.096 45.100 -0.581 0.000 0.768 52 G HN -0.273 7.881 8.290 -0.226 0.000 0.560 53 P HA -0.201 nan 4.420 nan 0.000 0.215 53 P C 2.009 179.260 177.300 -0.082 0.000 1.153 53 P CA 3.367 66.424 63.100 -0.073 0.000 0.853 53 P CB -0.275 31.393 31.700 -0.054 0.000 0.788 54 S N -1.191 114.441 115.700 -0.115 0.000 2.368 54 S HA -0.302 nan 4.470 nan 0.000 0.225 54 S C 2.264 176.801 174.600 -0.105 0.000 1.030 54 S CA 3.639 61.774 58.200 -0.107 0.000 0.999 54 S CB -0.401 62.720 63.200 -0.132 0.000 0.844 54 S HN -0.632 7.595 8.310 -0.138 0.000 0.459 55 I N 1.177 121.668 120.570 -0.131 0.000 2.202 55 I HA -0.489 nan 4.170 nan 0.000 0.242 55 I C 1.361 177.389 176.117 -0.148 0.000 1.091 55 I CA 3.677 64.894 61.300 -0.138 0.000 1.368 55 I CB -0.238 37.671 38.000 -0.150 0.000 1.058 55 I HN -0.766 7.344 8.210 -0.167 0.000 0.410 56 A N -0.291 122.475 122.820 -0.090 0.000 1.892 56 A HA -0.437 nan 4.320 nan 0.000 0.218 56 A C 2.026 179.599 177.584 -0.019 0.000 1.188 56 A CA 3.595 55.620 52.037 -0.021 0.000 0.631 56 A CB -1.017 18.012 19.000 0.048 0.000 0.822 56 A HN 0.333 8.435 8.150 -0.081 0.000 0.447 57 S N -1.992 113.689 115.700 -0.031 0.000 2.370 57 S HA -0.404 nan 4.470 nan 0.000 0.226 57 S C 2.206 176.782 174.600 -0.040 0.000 1.033 57 S CA 4.619 62.803 58.200 -0.026 0.000 1.011 57 S CB -0.535 62.645 63.200 -0.033 0.000 0.852 57 S HN 0.136 8.421 8.310 -0.041 0.000 0.457 58 N N 1.618 120.281 118.700 -0.062 0.000 2.270 58 N HA -0.166 nan 4.740 nan 0.000 0.181 58 N C 2.073 177.522 175.510 -0.101 0.000 1.016 58 N CA 2.824 55.826 53.050 -0.079 0.000 0.870 58 N CB -0.054 38.386 38.487 -0.079 0.000 0.979 58 N HN -0.782 7.544 8.380 -0.069 0.013 0.431 59 L N 0.184 121.362 121.223 -0.076 0.000 2.056 59 L HA -0.372 nan 4.340 nan 0.000 0.207 59 L C 1.655 178.551 176.870 0.043 0.000 1.078 59 L CA 3.670 58.504 54.840 -0.010 0.000 0.749 59 L CB -0.361 41.724 42.059 0.043 0.000 0.901 59 L HN 0.020 8.117 8.230 -0.081 0.084 0.433 60 E N -0.434 119.792 120.200 0.044 0.000 2.110 60 E HA -0.410 nan 4.350 nan 0.000 0.193 60 E C 2.999 179.601 176.600 0.003 0.000 0.988 60 E CA 3.370 59.807 56.400 0.063 0.000 0.804 60 E CB -0.366 29.366 29.700 0.054 0.000 0.745 60 E HN 0.125 8.499 8.360 0.023 0.000 0.458 61 S N 0.286 115.956 115.700 -0.049 0.000 2.382 61 S HA -0.290 nan 4.470 nan 0.000 0.228 61 S C 1.447 175.965 174.600 -0.138 0.000 1.027 61 S CA 2.627 60.782 58.200 -0.075 0.000 0.991 61 S CB -0.066 63.086 63.200 -0.080 0.000 0.823 61 S HN -0.289 7.916 8.310 -0.049 0.075 0.469 62 A N 0.212 122.873 122.820 -0.266 0.000 1.898 62 A HA -0.097 nan 4.320 nan 0.000 0.214 62 A C 1.376 178.649 177.584 -0.518 0.000 1.183 62 A CA 2.718 54.456 52.037 -0.499 0.000 0.622 62 A CB 0.264 18.749 19.000 -0.858 0.000 0.824 62 A HN -0.538 7.361 8.150 -0.253 0.099 0.444 63 F N -5.575 114.362 119.950 -0.021 0.000 2.720 63 F HA 0.055 nan 4.527 nan 0.000 0.301 63 F C -0.278 175.515 175.800 -0.012 0.000 1.103 63 F CA -0.753 57.235 58.000 -0.020 0.000 1.291 63 F CB 1.507 40.492 39.000 -0.025 0.000 1.086 63 F HN -0.187 7.984 8.300 -0.214 0.000 0.592 64 G N -0.812 108.062 108.800 0.124 0.000 2.705 64 G HA2 -0.279 nan 3.960 nan 0.000 0.686 64 G HA3 -0.279 nan 3.960 nan 0.000 0.686 64 G C 0.207 175.174 174.900 0.111 0.000 1.285 64 G CA -0.773 44.380 45.100 0.089 0.000 0.800 64 G HN -0.444 7.790 8.290 0.070 0.097 0.611 65 K N 0.815 121.269 120.400 0.090 0.000 2.044 65 K HA -0.311 nan 4.320 nan 0.000 0.210 65 K C 1.623 178.308 176.600 0.141 0.000 1.049 65 K CA 2.699 59.051 56.287 0.109 0.000 0.927 65 K CB -0.339 32.212 32.500 0.086 0.000 0.713 65 K HN 0.348 8.639 8.250 0.068 0.000 0.443 66 D N -3.660 116.808 120.400 0.114 0.000 2.349 66 D HA -0.002 nan 4.640 nan 0.000 0.224 66 D C 0.674 177.000 176.300 0.042 0.000 1.029 66 D CA 1.196 55.265 54.000 0.115 0.000 0.879 66 D CB -0.682 40.169 40.800 0.086 0.000 0.906 66 D HN 0.125 8.549 8.370 0.090 0.000 0.528 67 G N -1.869 106.962 108.800 0.053 0.000 2.662 67 G HA2 -0.015 nan 3.960 nan 0.000 0.212 67 G HA3 -0.015 nan 3.960 nan 0.000 0.212 67 G C -1.993 172.867 174.900 -0.067 0.000 1.141 67 G CA 0.383 45.485 45.100 0.002 0.000 0.797 67 G HN -0.378 7.756 8.290 0.096 0.214 0.531 68 V N -1.725 118.208 119.914 0.032 0.000 2.760 68 V HA 0.623 nan 4.120 nan 0.000 0.309 68 V C -1.976 174.258 176.094 0.233 0.000 1.077 68 V CA -1.958 60.365 62.300 0.039 0.000 0.910 68 V CB 2.416 34.329 31.823 0.149 0.000 1.008 68 V HN -0.814 7.445 8.190 0.114 0.000 0.424 69 W N 7.277 128.612 121.300 0.060 0.000 2.429 69 W HA 0.400 nan 4.660 nan 0.000 0.314 69 W C -1.163 175.428 176.519 0.120 0.000 1.062 69 W CA -3.946 53.441 57.345 0.070 0.000 1.211 69 W CB 1.963 31.449 29.460 0.043 0.000 1.305 69 W HN 0.613 8.889 8.180 0.160 0.000 0.476 70 I N 4.031 124.799 120.570 0.329 0.000 2.321 70 I HA 0.471 nan 4.170 nan 0.000 0.291 70 I C -1.747 174.463 176.117 0.155 0.000 0.998 70 I CA -2.264 59.209 61.300 0.288 0.000 1.227 70 I CB -0.142 38.006 38.000 0.246 0.000 1.368 70 I HN 0.431 9.170 8.210 0.281 -0.360 0.466 71 Q N 8.158 128.018 119.800 0.098 0.000 2.303 71 Q HA 0.528 nan 4.340 nan 0.000 0.267 71 Q C -1.494 174.483 176.000 -0.038 0.000 1.011 71 Q CA -2.019 53.787 55.803 0.005 0.000 0.740 71 Q CB 3.311 32.036 28.738 -0.022 0.000 1.250 71 Q HN 0.836 9.166 8.270 0.100 0.000 0.458 72 G N 3.578 112.382 108.800 0.007 0.000 2.476 72 G HA2 0.495 nan 3.960 nan 0.000 0.286 72 G HA3 0.495 nan 3.960 nan 0.000 0.286 72 G C -1.711 173.186 174.900 -0.005 0.000 1.177 72 G CA -1.394 43.730 45.100 0.040 0.000 0.870 72 G HN 0.214 8.512 8.290 0.014 0.000 0.528 73 V N 2.085 122.004 119.914 0.009 0.000 2.339 73 V HA 0.125 nan 4.120 nan 0.000 0.261 73 V C -0.552 175.614 176.094 0.121 0.000 1.058 73 V CA 0.280 62.585 62.300 0.009 0.000 0.897 73 V CB -1.517 30.266 31.823 -0.067 0.000 1.052 73 V HN -0.135 8.075 8.190 0.033 0.000 0.480 74 G N 4.283 113.121 108.800 0.063 0.000 3.410 74 G HA2 0.288 nan 3.960 nan 0.000 0.189 74 G HA3 0.288 nan 3.960 nan 0.000 0.189 74 G C -0.514 174.421 174.900 0.057 0.000 1.404 74 G CA -0.493 44.642 45.100 0.057 0.000 0.898 74 G HN -0.422 7.880 8.290 0.021 0.000 0.650 75 G N 1.384 110.198 108.800 0.023 0.000 2.634 75 G HA2 -0.426 nan 3.960 nan 0.000 0.318 75 G HA3 -0.426 nan 3.960 nan 0.000 0.318 75 G C 0.896 175.814 174.900 0.030 0.000 1.207 75 G CA 1.107 46.219 45.100 0.019 0.000 0.987 75 G HN -0.123 8.173 8.290 0.009 0.000 0.547 76 A N 3.962 126.810 122.820 0.046 0.000 2.119 76 A HA -0.020 nan 4.320 nan 0.000 0.216 76 A C -0.087 177.563 177.584 0.110 0.000 1.152 76 A CA 0.809 52.880 52.037 0.056 0.000 0.708 76 A CB 0.368 19.395 19.000 0.046 0.000 0.805 76 A HN -0.307 8.164 8.150 0.046 -0.293 0.460 77 Y N 0.507 120.792 120.300 -0.025 0.000 2.585 77 Y HA -0.092 nan 4.550 nan 0.000 0.354 77 Y C -0.542 175.346 175.900 -0.020 0.000 1.024 77 Y CA -1.977 56.108 58.100 -0.026 0.000 1.321 77 Y CB -0.240 38.197 38.460 -0.039 0.000 1.151 77 Y HN -0.393 7.962 8.280 0.191 0.039 0.525 78 R N 7.618 128.000 120.500 -0.197 0.000 2.276 78 R HA -0.089 nan 4.340 nan 0.000 0.196 78 R C -0.812 175.231 176.300 -0.428 0.000 0.961 78 R CA -0.328 55.619 56.100 -0.254 0.000 1.024 78 R CB -0.166 30.069 30.300 -0.109 0.000 0.940 78 R HN -0.132 8.134 8.270 -0.007 0.000 0.480 79 A N -1.218 121.131 122.820 -0.785 0.000 2.739 79 A HA -0.244 nan 4.320 nan 0.000 0.296 79 A C -0.834 176.627 177.584 -0.205 0.000 1.488 79 A CA 0.432 52.090 52.037 -0.631 0.000 0.746 79 A CB -1.566 17.048 19.000 -0.644 0.000 1.047 79 A HN 0.131 7.681 8.150 -0.924 0.045 0.477 80 T N 1.127 115.618 114.554 -0.105 0.000 2.779 80 T HA 0.067 nan 4.350 nan 0.000 0.296 80 T C 1.093 175.786 174.700 -0.011 0.000 0.938 80 T CA 0.296 62.368 62.100 -0.045 0.000 1.119 80 T CB 0.459 69.313 68.868 -0.023 0.000 0.891 80 T HN -0.036 8.152 8.240 -0.086 0.000 0.526 81 L N 8.370 129.585 121.223 -0.013 0.000 2.021 81 L HA -0.284 nan 4.340 nan 0.000 0.215 81 L C 1.609 178.481 176.870 0.003 0.000 1.074 81 L CA 3.428 58.267 54.840 -0.001 0.000 0.760 81 L CB -0.431 41.628 42.059 -0.001 0.000 0.889 81 L HN 0.641 8.858 8.230 -0.021 0.000 0.433 82 G N -4.795 104.006 108.800 0.001 0.000 2.462 82 G HA2 -0.338 nan 3.960 nan 0.000 0.220 82 G HA3 -0.338 nan 3.960 nan 0.000 0.220 82 G C 1.288 176.193 174.900 0.008 0.000 1.121 82 G CA 2.002 47.104 45.100 0.002 0.000 0.758 82 G HN 0.325 8.614 8.290 -0.002 0.000 0.559 83 D N 1.452 121.863 120.400 0.017 0.000 2.378 83 D HA -0.105 nan 4.640 nan 0.000 0.222 83 D C 2.245 178.560 176.300 0.025 0.000 0.980 83 D CA 2.106 56.123 54.000 0.028 0.000 0.907 83 D CB -0.649 40.182 40.800 0.052 0.000 0.899 83 D HN -0.361 7.879 8.370 0.017 0.140 0.527 84 N N 0.047 118.758 118.700 0.017 0.000 2.289 84 N HA -0.251 nan 4.740 nan 0.000 0.184 84 N C 0.280 175.787 175.510 -0.005 0.000 1.016 84 N CA 2.660 55.713 53.050 0.006 0.000 0.872 84 N CB -0.074 38.410 38.487 -0.006 0.000 0.973 84 N HN -0.222 8.106 8.380 0.015 0.061 0.433 85 A N -3.009 119.809 122.820 -0.004 0.000 2.208 85 A HA 0.029 nan 4.320 nan 0.000 0.209 85 A C 0.221 177.802 177.584 -0.005 0.000 1.161 85 A CA -0.085 51.947 52.037 -0.008 0.000 0.782 85 A CB 0.445 19.440 19.000 -0.007 0.000 0.816 85 A HN -0.670 7.442 8.150 0.000 0.038 0.477 86 L N -0.920 120.303 121.223 0.000 0.000 2.464 86 L HA 0.111 nan 4.340 nan 0.000 0.264 86 L C -0.546 176.322 176.870 -0.003 0.000 1.199 86 L CA -1.858 52.983 54.840 0.001 0.000 0.818 86 L CB -0.896 41.168 42.059 0.007 0.000 1.102 86 L HN -0.660 7.401 8.230 0.004 0.171 0.473 87 P HA -0.313 nan 4.420 nan 0.000 0.219 87 P C 0.689 177.984 177.300 -0.008 0.000 1.161 87 P CA 2.887 65.983 63.100 -0.007 0.000 0.909 87 P CB -0.001 31.696 31.700 -0.004 0.000 0.793 88 R N -6.411 114.087 120.500 -0.005 0.000 2.334 88 R HA 0.022 nan 4.340 nan 0.000 0.220 88 R C 0.440 176.739 176.300 -0.002 0.000 0.917 88 R CA -0.363 55.734 56.100 -0.004 0.000 1.073 88 R CB -0.187 30.112 30.300 -0.002 0.000 1.056 88 R HN 0.119 8.388 8.270 -0.002 0.000 0.506 89 G N -2.182 106.616 108.800 -0.003 0.000 2.157 89 G HA2 -0.251 nan 3.960 nan 0.000 0.248 89 G HA3 -0.251 nan 3.960 nan 0.000 0.248 89 G C -2.005 172.903 174.900 0.013 0.000 0.979 89 G CA 0.182 45.283 45.100 0.001 0.000 0.650 89 G HN 0.098 8.193 8.290 -0.004 0.193 0.529 90 T N -3.199 111.363 114.554 0.013 0.000 2.677 90 T HA 0.197 nan 4.350 nan 0.000 0.305 90 T C -2.029 172.686 174.700 0.025 0.000 1.569 90 T CA -1.054 61.063 62.100 0.029 0.000 0.984 90 T CB 2.009 70.875 68.868 -0.004 0.000 1.629 90 T HN -0.888 7.302 8.240 0.007 0.054 0.494 91 S N 0.145 115.871 115.700 0.044 0.000 2.632 91 S HA 0.323 nan 4.470 nan 0.000 0.271 91 S C 1.530 176.141 174.600 0.018 0.000 1.260 91 S CA -0.463 57.758 58.200 0.035 0.000 1.010 91 S CB 1.809 65.041 63.200 0.053 0.000 0.965 91 S HN 0.404 8.759 8.310 0.075 0.000 0.534 92 S N 3.455 119.163 115.700 0.014 0.000 2.383 92 S HA -0.240 nan 4.470 nan 0.000 0.227 92 S C 1.595 176.201 174.600 0.010 0.000 1.026 92 S CA 3.723 61.928 58.200 0.007 0.000 0.981 92 S CB -0.314 62.891 63.200 0.007 0.000 0.818 92 S HN 0.552 8.872 8.310 0.016 0.000 0.472 93 A N 1.041 123.873 122.820 0.020 0.000 1.908 93 A HA -0.181 nan 4.320 nan 0.000 0.218 93 A C 1.834 179.435 177.584 0.030 0.000 1.181 93 A CA 2.794 54.847 52.037 0.026 0.000 0.627 93 A CB -1.065 17.956 19.000 0.034 0.000 0.818 93 A HN 0.113 8.277 8.150 0.023 0.000 0.445 94 A N -1.504 121.340 122.820 0.040 0.000 1.898 94 A HA -0.279 nan 4.320 nan 0.000 0.216 94 A C 1.988 179.529 177.584 -0.071 0.000 1.181 94 A CA 2.849 54.894 52.037 0.014 0.000 0.620 94 A CB -0.690 18.325 19.000 0.025 0.000 0.819 94 A HN -0.370 7.728 8.150 0.050 0.083 0.442 95 I N -1.372 119.165 120.570 -0.054 0.000 2.226 95 I HA -0.590 nan 4.170 nan 0.000 0.245 95 I C 1.712 177.817 176.117 -0.019 0.000 1.100 95 I CA 4.051 65.323 61.300 -0.047 0.000 1.374 95 I CB -0.323 37.660 38.000 -0.027 0.000 1.057 95 I HN -0.506 7.685 8.210 -0.032 0.000 0.413 96 R N -0.518 119.978 120.500 -0.007 0.000 2.096 96 R HA -0.447 nan 4.340 nan 0.000 0.235 96 R C 1.966 178.266 176.300 0.001 0.000 1.127 96 R CA 4.056 60.158 56.100 0.004 0.000 0.968 96 R CB -0.292 30.013 30.300 0.007 0.000 0.861 96 R HN -0.096 8.171 8.270 -0.005 0.000 0.440 97 E N -0.315 119.880 120.200 -0.009 0.000 2.051 97 E HA -0.295 nan 4.350 nan 0.000 0.192 97 E C 2.224 178.794 176.600 -0.050 0.000 0.991 97 E CA 2.759 59.149 56.400 -0.017 0.000 0.799 97 E CB -0.459 29.243 29.700 0.003 0.000 0.748 97 E HN -0.452 7.809 8.360 -0.007 0.095 0.449 98 M N 0.103 119.656 119.600 -0.078 0.000 2.175 98 M HA -0.309 nan 4.480 nan 0.000 0.264 98 M C 2.045 178.333 176.300 -0.020 0.000 1.063 98 M CA 3.796 59.020 55.300 -0.128 0.000 1.119 98 M CB 0.046 32.554 32.600 -0.153 0.000 1.377 98 M HN -0.399 7.843 8.290 -0.080 0.000 0.415 99 L N -2.189 119.081 121.223 0.078 0.000 2.046 99 L HA -0.410 nan 4.340 nan 0.000 0.208 99 L C 2.044 178.985 176.870 0.118 0.000 1.077 99 L CA 2.917 57.856 54.840 0.165 0.000 0.747 99 L CB -0.487 41.623 42.059 0.085 0.000 0.896 99 L HN 0.393 8.645 8.230 0.036 0.000 0.432 100 G N -1.719 107.106 108.800 0.042 0.000 2.432 100 G HA2 -0.337 nan 3.960 nan 0.000 0.219 100 G HA3 -0.337 nan 3.960 nan 0.000 0.219 100 G C 1.121 176.026 174.900 0.008 0.000 1.135 100 G CA 2.058 47.173 45.100 0.025 0.000 0.767 100 G HN -0.089 8.211 8.290 0.023 0.003 0.550 101 L N 1.198 122.388 121.223 -0.055 0.000 2.072 101 L HA -0.315 nan 4.340 nan 0.000 0.205 101 L C 2.032 178.850 176.870 -0.088 0.000 1.079 101 L CA 2.656 57.424 54.840 -0.119 0.000 0.752 101 L CB -0.169 41.743 42.059 -0.244 0.000 0.906 101 L HN -0.571 7.496 8.230 -0.075 0.118 0.436 102 F N -0.862 119.081 119.950 -0.012 0.000 2.134 102 F HA -0.468 nan 4.527 nan 0.000 0.299 102 F C 2.398 178.203 175.800 0.007 0.000 1.097 102 F CA 4.317 62.314 58.000 -0.005 0.000 1.264 102 F CB -0.790 38.197 39.000 -0.022 0.000 1.001 102 F HN -0.311 7.952 8.300 -0.062 0.000 0.479 103 Q N -1.594 118.320 119.800 0.191 0.000 2.079 103 Q HA -0.412 nan 4.340 nan 0.000 0.200 103 Q C 2.557 178.608 176.000 0.085 0.000 0.974 103 Q CA 3.460 59.331 55.803 0.113 0.000 0.840 103 Q CB -0.275 28.511 28.738 0.080 0.000 0.898 103 Q HN 0.107 8.491 8.270 0.190 0.000 0.430 104 Q N -0.459 119.382 119.800 0.068 0.000 2.084 104 Q HA -0.362 nan 4.340 nan 0.000 0.202 104 Q C 2.341 178.392 176.000 0.085 0.000 0.978 104 Q CA 3.023 58.861 55.803 0.058 0.000 0.844 104 Q CB -0.185 28.572 28.738 0.032 0.000 0.898 104 Q HN 0.029 8.160 8.270 0.059 0.174 0.426 105 A N -0.671 122.210 122.820 0.101 0.000 1.902 105 A HA -0.347 nan 4.320 nan 0.000 0.217 105 A C 2.053 179.704 177.584 0.111 0.000 1.181 105 A CA 3.113 55.228 52.037 0.129 0.000 0.623 105 A CB -0.838 18.248 19.000 0.142 0.000 0.818 105 A HN 0.254 8.384 8.150 0.090 0.074 0.443 106 N N -3.621 115.143 118.700 0.106 0.000 2.166 106 N HA -0.269 nan 4.740 nan 0.000 0.186 106 N C 1.583 177.129 175.510 0.060 0.000 1.019 106 N CA 2.765 55.861 53.050 0.077 0.000 0.856 106 N CB 0.246 38.777 38.487 0.074 0.000 0.993 106 N HN -0.150 8.305 8.380 0.125 0.000 0.426 107 T N 0.302 114.894 114.554 0.063 0.000 2.809 107 T HA -0.100 nan 4.350 nan 0.000 0.260 107 T C 1.070 175.806 174.700 0.060 0.000 1.039 107 T CA 2.556 64.688 62.100 0.053 0.000 1.141 107 T CB 0.105 69.002 68.868 0.049 0.000 0.869 107 T HN -0.395 7.872 8.240 0.072 0.016 0.437 108 K N 0.489 120.938 120.400 0.082 0.000 2.057 108 K HA -0.154 nan 4.320 nan 0.000 0.206 108 K C -0.472 176.187 176.600 0.098 0.000 1.050 108 K CA 2.644 58.996 56.287 0.108 0.000 0.935 108 K CB 1.274 33.871 32.500 0.161 0.000 0.715 108 K HN 0.055 8.358 8.250 0.087 0.000 0.439 109 c N -1.363 117.284 118.600 0.079 0.000 3.188 109 c HA 0.499 nan 4.570 nan 0.000 0.230 109 c C -1.097 172.996 174.090 0.005 0.000 1.239 109 c CA -2.982 53.358 56.329 0.018 0.000 1.494 109 c CB -1.275 41.212 42.510 -0.040 0.000 1.798 109 c HN -0.105 8.180 8.230 0.091 0.000 0.458 110 P HA -0.163 nan 4.420 nan 0.000 0.221 110 P C -0.210 177.085 177.300 -0.010 0.000 1.145 110 P CA 2.167 65.271 63.100 0.007 0.000 0.795 110 P CB -0.058 31.647 31.700 0.009 0.000 0.775 111 D N -2.548 117.834 120.400 -0.029 0.000 2.349 111 D HA 0.052 nan 4.640 nan 0.000 0.214 111 D C -0.938 175.325 176.300 -0.062 0.000 1.063 111 D CA -0.332 53.643 54.000 -0.041 0.000 0.847 111 D CB -0.396 40.377 40.800 -0.045 0.000 0.933 111 D HN 0.210 8.516 8.370 -0.035 0.043 0.513 112 A N -0.086 122.691 122.820 -0.072 0.000 2.371 112 A HA 0.263 nan 4.320 nan 0.000 0.257 112 A C -0.044 177.503 177.584 -0.061 0.000 1.089 112 A CA -0.024 51.952 52.037 -0.102 0.000 0.794 112 A CB 0.597 19.518 19.000 -0.131 0.000 1.029 112 A HN -0.635 7.429 8.150 -0.058 0.051 0.488 113 T N 3.947 118.451 114.554 -0.084 0.000 2.856 113 T HA 0.292 nan 4.350 nan 0.000 0.292 113 T C -0.756 173.938 174.700 -0.011 0.000 0.980 113 T CA 0.707 62.778 62.100 -0.049 0.000 1.091 113 T CB 0.522 69.340 68.868 -0.084 0.000 0.936 113 T HN 0.304 8.466 8.240 -0.131 0.000 0.503 114 L N 4.576 125.833 121.223 0.057 0.000 2.344 114 L HA 1.042 nan 4.340 nan 0.000 0.272 114 L C -1.339 175.638 176.870 0.177 0.000 1.035 114 L CA -1.142 53.780 54.840 0.137 0.000 0.807 114 L CB 1.670 43.852 42.059 0.204 0.000 1.237 114 L HN 0.183 8.447 8.230 0.056 0.000 0.442 115 I N -6.273 114.459 120.570 0.270 0.000 2.894 115 I HA 0.937 nan 4.170 nan 0.000 0.302 115 I C -2.295 174.098 176.117 0.459 0.000 1.188 115 I CA -1.666 59.847 61.300 0.355 0.000 1.014 115 I CB 3.866 42.075 38.000 0.347 0.000 1.242 115 I HN 0.457 8.842 8.210 0.291 0.000 0.430 116 A N 0.064 123.146 122.820 0.437 0.000 2.593 116 A HA 0.970 nan 4.320 nan 0.000 0.290 116 A C -2.204 175.600 177.584 0.367 0.000 1.126 116 A CA -1.487 50.715 52.037 0.276 0.000 0.695 116 A CB 3.621 22.771 19.000 0.250 0.000 1.290 116 A HN 0.338 8.739 8.150 0.418 0.000 0.414 117 G N -3.654 105.264 108.800 0.197 0.000 2.601 117 G HA2 0.661 nan 3.960 nan 0.000 0.291 117 G HA3 0.661 nan 3.960 nan 0.000 0.291 117 G C -2.744 172.160 174.900 0.006 0.000 1.456 117 G CA 0.164 45.459 45.100 0.324 0.000 0.804 117 G HN -0.205 8.066 8.290 -0.031 0.000 0.499 118 G N -2.628 106.200 108.800 0.047 0.000 2.703 118 G HA2 0.653 nan 3.960 nan 0.000 0.294 118 G HA3 0.653 nan 3.960 nan 0.000 0.294 118 G C -3.572 171.453 174.900 0.209 0.000 1.451 118 G CA 0.166 45.153 45.100 -0.188 0.000 0.869 118 G HN -0.069 8.355 8.290 0.223 0.000 0.516 119 Y N 2.997 123.301 120.300 0.007 0.000 2.391 119 Y HA 0.697 nan 4.550 nan 0.000 0.341 119 Y C -1.161 174.804 175.900 0.108 0.000 0.965 119 Y CA -3.313 54.870 58.100 0.139 0.000 1.067 119 Y CB 2.739 41.269 38.460 0.116 0.000 1.199 119 Y HN -0.086 8.185 8.280 -0.016 0.000 0.450 120 S N 6.896 122.486 115.700 -0.183 0.000 4.114 120 S HA -0.608 nan 4.470 nan 0.000 0.618 120 S C 0.896 175.479 174.600 -0.028 0.000 1.937 120 S CA 2.965 61.053 58.200 -0.187 0.000 4.228 120 S CB -0.628 62.188 63.200 -0.640 0.000 0.216 120 S HN 0.757 9.152 8.310 0.142 0.000 0.528 121 Q N 3.583 123.364 119.800 -0.032 0.000 2.135 121 Q HA -0.268 nan 4.340 nan 0.000 0.204 121 Q C 1.968 177.987 176.000 0.031 0.000 0.981 121 Q CA 2.825 58.656 55.803 0.046 0.000 0.856 121 Q CB -0.212 28.593 28.738 0.112 0.000 0.902 121 Q HN 0.630 8.852 8.270 -0.081 0.000 0.425 122 G N -2.861 105.953 108.800 0.023 0.000 2.448 122 G HA2 -0.266 nan 3.960 nan 0.000 0.219 122 G HA3 -0.266 nan 3.960 nan 0.000 0.219 122 G C 0.343 175.177 174.900 -0.109 0.000 1.127 122 G CA 1.441 46.485 45.100 -0.092 0.000 0.766 122 G HN 0.141 8.438 8.290 0.025 0.008 0.552 123 A N 1.882 124.700 122.820 -0.004 0.000 1.929 123 A HA -0.121 nan 4.320 nan 0.000 0.216 123 A C 1.694 179.321 177.584 0.072 0.000 1.176 123 A CA 2.705 54.754 52.037 0.020 0.000 0.628 123 A CB -0.731 18.350 19.000 0.135 0.000 0.816 123 A HN -0.296 7.633 8.150 0.027 0.238 0.444 124 A N -0.807 122.093 122.820 0.133 0.000 1.898 124 A HA -0.218 nan 4.320 nan 0.000 0.216 124 A C 1.711 179.309 177.584 0.023 0.000 1.181 124 A CA 2.849 54.970 52.037 0.140 0.000 0.620 124 A CB -0.667 18.379 19.000 0.076 0.000 0.819 124 A HN -0.476 7.665 8.150 0.111 0.076 0.442 125 L N -0.950 120.229 121.223 -0.073 0.000 2.017 125 L HA -0.346 nan 4.340 nan 0.000 0.208 125 L C 1.626 178.421 176.870 -0.125 0.000 1.073 125 L CA 2.694 57.436 54.840 -0.165 0.000 0.745 125 L CB -0.770 41.053 42.059 -0.394 0.000 0.894 125 L HN 0.107 8.291 8.230 -0.077 0.000 0.432 126 A N -1.650 121.095 122.820 -0.124 0.000 1.902 126 A HA -0.398 nan 4.320 nan 0.000 0.217 126 A C 1.822 179.356 177.584 -0.083 0.000 1.181 126 A CA 3.227 55.212 52.037 -0.088 0.000 0.623 126 A CB -1.089 17.843 19.000 -0.113 0.000 0.818 126 A HN 0.188 8.146 8.150 -0.141 0.108 0.443 127 A N -2.172 120.605 122.820 -0.072 0.000 1.902 127 A HA -0.299 nan 4.320 nan 0.000 0.217 127 A C 1.946 179.518 177.584 -0.020 0.000 1.181 127 A CA 2.863 54.875 52.037 -0.042 0.000 0.623 127 A CB -0.671 18.394 19.000 0.108 0.000 0.818 127 A HN -0.067 8.051 8.150 -0.053 0.000 0.443 128 A N -1.981 120.836 122.820 -0.005 0.000 1.902 128 A HA -0.303 nan 4.320 nan 0.000 0.217 128 A C 2.237 179.806 177.584 -0.025 0.000 1.181 128 A CA 3.036 55.066 52.037 -0.010 0.000 0.623 128 A CB -0.687 18.305 19.000 -0.013 0.000 0.818 128 A HN 0.260 8.410 8.150 -0.000 0.000 0.443 129 S N -0.314 115.371 115.700 -0.024 0.000 2.356 129 S HA -0.333 nan 4.470 nan 0.000 0.223 129 S C 2.126 176.686 174.600 -0.067 0.000 1.032 129 S CA 4.474 62.677 58.200 0.005 0.000 1.005 129 S CB -0.156 63.111 63.200 0.110 0.000 0.867 129 S HN -0.164 8.128 8.310 -0.029 0.000 0.449 130 I N 1.351 121.837 120.570 -0.139 0.000 2.286 130 I HA -0.523 nan 4.170 nan 0.000 0.248 130 I C 1.197 177.216 176.117 -0.164 0.000 1.115 130 I CA 4.203 65.338 61.300 -0.277 0.000 1.392 130 I CB -0.206 37.548 38.000 -0.409 0.000 1.065 130 I HN 0.017 8.166 8.210 -0.102 0.000 0.418 131 E N 0.591 120.737 120.200 -0.089 0.000 2.077 131 E HA -0.373 nan 4.350 nan 0.000 0.193 131 E C 2.366 178.944 176.600 -0.037 0.000 0.989 131 E CA 3.475 59.852 56.400 -0.039 0.000 0.800 131 E CB -0.219 29.474 29.700 -0.011 0.000 0.746 131 E HN -0.309 8.002 8.360 -0.082 0.000 0.452 132 D N -1.459 118.916 120.400 -0.041 0.000 2.323 132 D HA -0.088 nan 4.640 nan 0.000 0.209 132 D C 0.758 177.035 176.300 -0.038 0.000 0.973 132 D CA 1.209 55.192 54.000 -0.029 0.000 0.874 132 D CB 0.236 41.027 40.800 -0.016 0.000 0.930 132 D HN -0.563 7.696 8.370 -0.045 0.083 0.521 133 L N 0.246 121.424 121.223 -0.075 0.000 2.506 133 L HA -0.157 nan 4.340 nan 0.000 0.281 133 L C 0.157 176.989 176.870 -0.064 0.000 1.228 133 L CA 0.327 55.110 54.840 -0.094 0.000 0.850 133 L CB 0.878 42.806 42.059 -0.218 0.000 1.110 133 L HN -0.706 7.316 8.230 -0.100 0.147 0.496 134 D N 3.301 123.674 120.400 -0.045 0.000 2.455 134 D HA -0.057 nan 4.640 nan 0.000 0.241 134 D C 0.991 177.268 176.300 -0.037 0.000 1.138 134 D CA 0.550 54.533 54.000 -0.028 0.000 0.877 134 D CB 1.034 41.825 40.800 -0.015 0.000 1.187 134 D HN 0.122 8.468 8.370 -0.039 0.000 0.451 135 S N 6.117 121.803 115.700 -0.024 0.000 2.400 135 S HA -0.348 nan 4.470 nan 0.000 0.232 135 S C 1.635 176.225 174.600 -0.017 0.000 1.025 135 S CA 3.143 61.332 58.200 -0.018 0.000 0.993 135 S CB -0.069 63.126 63.200 -0.008 0.000 0.808 135 S HN 0.454 8.754 8.310 -0.017 0.000 0.478 136 A N 1.502 124.314 122.820 -0.014 0.000 1.972 136 A HA -0.189 nan 4.320 nan 0.000 0.219 136 A C 1.405 178.982 177.584 -0.012 0.000 1.169 136 A CA 2.576 54.607 52.037 -0.009 0.000 0.635 136 A CB -0.500 18.498 19.000 -0.004 0.000 0.810 136 A HN -0.298 8.021 8.150 -0.012 -0.177 0.446 137 I N -2.723 117.832 120.570 -0.025 0.000 2.494 137 I HA -0.228 nan 4.170 nan 0.000 0.250 137 I C 2.305 178.374 176.117 -0.081 0.000 1.112 137 I CA 2.437 63.715 61.300 -0.036 0.000 1.438 137 I CB 0.348 38.326 38.000 -0.037 0.000 1.111 137 I HN -0.627 7.542 8.210 -0.030 0.023 0.431 138 R N 1.141 121.575 120.500 -0.110 0.000 2.103 138 R HA -0.413 nan 4.340 nan 0.000 0.242 138 R C 2.264 178.574 176.300 0.016 0.000 1.142 138 R CA 3.876 59.908 56.100 -0.114 0.000 0.960 138 R CB -0.279 29.981 30.300 -0.067 0.000 0.858 138 R HN 0.038 8.251 8.270 -0.094 0.000 0.439 139 D N -1.476 118.934 120.400 0.016 0.000 2.351 139 D HA -0.110 nan 4.640 nan 0.000 0.216 139 D C 1.488 177.805 176.300 0.028 0.000 0.968 139 D CA 2.590 56.606 54.000 0.026 0.000 0.899 139 D CB -0.799 40.002 40.800 0.003 0.000 0.907 139 D HN 0.104 8.460 8.370 -0.006 0.010 0.514 140 K N -1.429 118.986 120.400 0.024 0.000 2.426 140 K HA -0.006 nan 4.320 nan 0.000 0.193 140 K C -0.306 176.331 176.600 0.062 0.000 1.028 140 K CA 0.297 56.603 56.287 0.030 0.000 1.047 140 K CB 0.688 33.203 32.500 0.026 0.000 0.821 140 K HN -0.287 7.777 8.250 0.006 0.190 0.513 141 I N 0.780 121.407 120.570 0.094 0.000 2.329 141 I HA -0.088 nan 4.170 nan 0.000 0.295 141 I C -0.045 176.198 176.117 0.209 0.000 1.109 141 I CA -0.257 61.136 61.300 0.155 0.000 1.297 141 I CB -0.858 37.207 38.000 0.109 0.000 1.433 141 I HN -0.356 7.740 8.210 0.088 0.167 0.509 142 A N 8.752 131.651 122.820 0.132 0.000 2.067 142 A HA -0.111 nan 4.320 nan 0.000 0.219 142 A C -0.675 176.968 177.584 0.098 0.000 1.158 142 A CA 1.677 53.760 52.037 0.076 0.000 0.661 142 A CB 0.283 19.293 19.000 0.017 0.000 0.801 142 A HN 0.481 8.699 8.150 0.113 0.000 0.452 143 G N -6.117 102.810 108.800 0.212 0.000 2.702 143 G HA2 0.086 nan 3.960 nan 0.000 0.296 143 G HA3 0.086 nan 3.960 nan 0.000 0.296 143 G C -2.759 172.381 174.900 0.401 0.000 1.463 143 G CA -0.091 45.184 45.100 0.292 0.000 0.890 143 G HN -0.841 7.558 8.290 0.239 0.035 0.534 144 T N 2.985 117.827 114.554 0.480 0.000 2.916 144 T HA 0.772 nan 4.350 nan 0.000 0.298 144 T C -1.555 173.287 174.700 0.237 0.000 1.031 144 T CA -0.444 61.836 62.100 0.301 0.000 0.993 144 T CB 2.924 71.836 68.868 0.074 0.000 1.045 144 T HN 0.395 9.001 8.240 0.610 0.000 0.454 145 V N 0.702 120.729 119.914 0.190 0.000 2.495 145 V HA 1.098 nan 4.120 nan 0.000 0.298 145 V C -2.079 173.939 176.094 -0.127 0.000 1.031 145 V CA -2.660 59.644 62.300 0.006 0.000 0.871 145 V CB 1.328 33.199 31.823 0.080 0.000 0.988 145 V HN 0.507 8.863 8.190 0.276 0.000 0.432 146 L N 3.436 124.495 121.223 -0.274 0.000 2.356 146 L HA 0.809 nan 4.340 nan 0.000 0.277 146 L C -1.288 175.461 176.870 -0.202 0.000 0.996 146 L CA -1.212 53.490 54.840 -0.230 0.000 0.822 146 L CB 2.714 44.522 42.059 -0.417 0.000 1.256 146 L HN 0.453 8.505 8.230 -0.297 0.000 0.413 147 F N 0.547 120.540 119.950 0.071 0.000 2.469 147 F HA 0.546 nan 4.527 nan 0.000 0.332 147 F C 0.562 176.280 175.800 -0.137 0.000 1.103 147 F CA -1.585 56.310 58.000 -0.175 0.000 0.979 147 F CB 1.517 40.302 39.000 -0.358 0.000 1.137 147 F HN 0.684 9.196 8.300 0.352 0.000 0.463 148 G N 3.119 111.845 108.800 -0.124 0.000 2.393 148 G HA2 -0.548 nan 3.960 nan 0.000 0.299 148 G HA3 -0.548 nan 3.960 nan 0.000 0.299 148 G C -0.977 174.146 174.900 0.372 0.000 0.990 148 G CA 0.723 46.017 45.100 0.323 0.000 1.118 148 G HN 0.581 8.665 8.290 -0.343 0.000 0.513 149 Y N 1.404 121.785 120.300 0.134 0.000 2.754 149 Y HA -0.184 nan 4.550 nan 0.000 0.349 149 Y C 0.419 176.357 175.900 0.064 0.000 1.179 149 Y CA -2.208 55.938 58.100 0.078 0.000 1.538 149 Y CB -0.218 38.267 38.460 0.041 0.000 1.200 149 Y HN -0.647 7.850 8.280 0.361 0.000 0.522 150 T N 4.025 118.639 114.554 0.100 0.000 2.929 150 T HA -0.228 nan 4.350 nan 0.000 0.271 150 T C 0.042 174.602 174.700 -0.233 0.000 1.085 150 T CA 1.920 63.984 62.100 -0.060 0.000 1.125 150 T CB -0.437 68.421 68.868 -0.018 0.000 0.874 150 T HN 0.077 8.453 8.240 0.226 0.000 0.494 151 K N -1.957 118.115 120.400 -0.547 0.000 2.514 151 K HA 0.255 nan 4.320 nan 0.000 0.207 151 K C -0.157 175.904 176.600 -0.898 0.000 1.035 151 K CA -1.449 54.479 56.287 -0.598 0.000 1.113 151 K CB -0.939 31.318 32.500 -0.405 0.000 0.846 151 K HN -0.367 7.432 8.250 -0.687 0.039 0.491 152 N N 1.706 119.879 118.700 -0.879 0.000 2.069 152 N HA -0.334 nan 4.740 nan 0.000 0.191 152 N C 0.912 176.297 175.510 -0.209 0.000 1.031 152 N CA 4.143 56.903 53.050 -0.484 0.000 0.852 152 N CB -0.016 38.403 38.487 -0.113 0.000 1.018 152 N HN -0.336 7.576 8.380 -0.651 0.076 0.423 153 L N -1.088 120.040 121.223 -0.159 0.000 2.027 153 L HA -0.303 nan 4.340 nan 0.000 0.206 153 L C 1.620 178.438 176.870 -0.086 0.000 1.074 153 L CA 3.517 58.306 54.840 -0.086 0.000 0.745 153 L CB -0.398 41.623 42.059 -0.063 0.000 0.898 153 L HN 0.125 8.251 8.230 -0.175 0.000 0.433 154 Q N -2.566 117.164 119.800 -0.116 0.000 2.135 154 Q HA -0.377 nan 4.340 nan 0.000 0.204 154 Q C 1.137 177.096 176.000 -0.068 0.000 0.981 154 Q CA 2.913 58.664 55.803 -0.088 0.000 0.856 154 Q CB -0.370 28.309 28.738 -0.097 0.000 0.902 154 Q HN 0.280 8.459 8.270 -0.153 0.000 0.425 155 N N -4.112 114.533 118.700 -0.091 0.000 2.270 155 N HA 0.133 nan 4.740 nan 0.000 0.198 155 N C -0.948 174.573 175.510 0.018 0.000 1.117 155 N CA -0.658 52.382 53.050 -0.017 0.000 0.845 155 N CB 0.728 39.235 38.487 0.033 0.000 0.980 155 N HN -0.199 8.066 8.380 -0.171 0.013 0.486 156 R N -3.134 117.362 120.500 -0.007 0.000 3.516 156 R HA -0.395 nan 4.340 nan 0.000 0.271 156 R C 0.346 176.674 176.300 0.046 0.000 1.098 156 R CA 0.358 56.466 56.100 0.013 0.000 0.732 156 R CB -2.964 27.344 30.300 0.014 0.000 1.152 156 R HN 0.050 8.097 8.270 -0.038 0.200 0.455 157 G N -5.289 103.560 108.800 0.082 0.000 2.153 157 G HA2 -0.421 nan 3.960 nan 0.000 0.252 157 G HA3 -0.421 nan 3.960 nan 0.000 0.252 157 G C -0.653 174.354 174.900 0.179 0.000 0.994 157 G CA 0.350 45.544 45.100 0.156 0.000 0.698 157 G HN 0.405 8.606 8.290 0.040 0.113 0.521 158 R N -1.780 118.840 120.500 0.199 0.000 2.919 158 R HA 0.491 nan 4.340 nan 0.000 0.260 158 R C -1.568 174.855 176.300 0.206 0.000 1.067 158 R CA -2.410 53.783 56.100 0.156 0.000 1.003 158 R CB 3.063 33.423 30.300 0.101 0.000 1.192 158 R HN -0.523 7.718 8.270 0.192 0.144 0.488 159 I N 1.944 122.606 120.570 0.153 0.000 2.362 159 I HA 0.309 nan 4.170 nan 0.000 0.289 159 I C -1.916 174.279 176.117 0.130 0.000 0.994 159 I CA -3.363 58.011 61.300 0.124 0.000 1.158 159 I CB 1.594 39.619 38.000 0.042 0.000 1.315 159 I HN 0.358 8.664 8.210 0.161 0.000 0.451 160 P HA -0.138 nan 4.420 nan 0.000 0.262 160 P C -1.574 175.773 177.300 0.078 0.000 1.182 160 P CA 1.071 64.215 63.100 0.072 0.000 0.761 160 P CB 0.170 31.899 31.700 0.048 0.000 0.795 161 N N -3.531 115.213 118.700 0.073 0.000 2.878 161 N HA -0.441 nan 4.740 nan 0.000 0.247 161 N C -1.974 173.616 175.510 0.133 0.000 1.021 161 N CA 1.322 54.414 53.050 0.071 0.000 0.873 161 N CB -1.315 37.200 38.487 0.047 0.000 1.128 161 N HN 0.243 8.659 8.380 0.060 0.000 0.571 162 Y N 0.479 120.768 120.300 -0.018 0.000 2.425 162 Y HA 0.312 nan 4.550 nan 0.000 0.344 162 Y C -2.541 173.355 175.900 -0.007 0.000 0.969 162 Y CA -2.811 55.276 58.100 -0.021 0.000 1.052 162 Y CB 2.813 41.255 38.460 -0.030 0.000 1.215 162 Y HN -0.662 7.684 8.280 0.181 0.043 0.451 163 P HA -0.036 nan 4.420 nan 0.000 0.268 163 P C -0.479 176.693 177.300 -0.213 0.000 1.205 163 P CA -0.031 62.897 63.100 -0.287 0.000 0.771 163 P CB 0.921 32.437 31.700 -0.306 0.000 0.858 164 A N 3.996 126.766 122.820 -0.084 0.000 1.972 164 A HA -0.235 nan 4.320 nan 0.000 0.219 164 A C 1.942 179.517 177.584 -0.016 0.000 1.169 164 A CA 2.804 54.823 52.037 -0.030 0.000 0.635 164 A CB -0.678 18.312 19.000 -0.016 0.000 0.810 164 A HN 0.429 8.537 8.150 -0.070 0.000 0.446 165 D N -4.601 115.781 120.400 -0.031 0.000 2.310 165 D HA -0.234 nan 4.640 nan 0.000 0.212 165 D C 1.185 177.545 176.300 0.100 0.000 0.965 165 D CA 2.364 56.379 54.000 0.025 0.000 0.879 165 D CB -0.848 39.947 40.800 -0.008 0.000 0.921 165 D HN 0.448 8.766 8.370 -0.063 0.014 0.510 166 R N -2.713 117.794 120.500 0.013 0.000 2.334 166 R HA 0.209 nan 4.340 nan 0.000 0.216 166 R C -0.980 175.549 176.300 0.382 0.000 0.905 166 R CA -0.395 55.768 56.100 0.106 0.000 1.064 166 R CB 0.758 30.925 30.300 -0.222 0.000 1.046 166 R HN -0.691 7.360 8.270 -0.120 0.147 0.508 167 T N 0.826 115.535 114.554 0.258 0.000 2.823 167 T HA 0.528 nan 4.350 nan 0.000 0.279 167 T C -1.403 173.175 174.700 -0.203 0.000 0.998 167 T CA -0.450 61.742 62.100 0.155 0.000 0.994 167 T CB 1.262 70.195 68.868 0.109 0.000 0.960 167 T HN -0.587 7.557 8.240 0.146 0.183 0.448 168 K N 6.883 127.003 120.400 -0.467 0.000 2.545 168 K HA 0.403 nan 4.320 nan 0.000 0.252 168 K C -2.216 173.998 176.600 -0.643 0.000 0.948 168 K CA -0.958 54.826 56.287 -0.838 0.000 0.827 168 K CB 3.323 34.881 32.500 -1.570 0.000 1.128 168 K HN 0.530 8.615 8.250 -0.275 0.000 0.429 169 V N 5.311 124.887 119.914 -0.563 0.000 2.435 169 V HA 0.612 nan 4.120 nan 0.000 0.290 169 V C -0.537 175.257 176.094 -0.501 0.000 1.030 169 V CA -1.098 60.972 62.300 -0.384 0.000 0.881 169 V CB 0.876 32.624 31.823 -0.125 0.000 0.983 169 V HN 0.266 8.129 8.190 -0.544 0.000 0.445 170 F N 6.758 126.633 119.950 -0.126 0.000 2.347 170 F HA 0.304 nan 4.527 nan 0.000 0.366 170 F C -1.595 174.324 175.800 0.198 0.000 1.107 170 F CA -1.485 56.542 58.000 0.044 0.000 1.058 170 F CB 1.635 40.674 39.000 0.064 0.000 1.236 170 F HN 0.901 9.184 8.300 -0.028 0.000 0.456 171 c N 5.847 124.672 118.600 0.374 0.000 2.407 171 c HA 0.299 nan 4.570 nan 0.000 0.328 171 c C -0.983 173.326 174.090 0.365 0.000 1.137 171 c CA -1.432 55.139 56.329 0.403 0.000 1.390 171 c CB 0.742 43.398 42.510 0.244 0.000 1.989 171 c HN 0.610 8.995 8.230 0.258 0.000 0.432 172 K N 7.363 128.021 120.400 0.430 0.000 2.295 172 K HA 0.107 nan 4.320 nan 0.000 0.270 172 K C 0.298 176.986 176.600 0.146 0.000 1.011 172 K CA 0.171 56.579 56.287 0.202 0.000 0.953 172 K CB 1.631 34.140 32.500 0.014 0.000 0.956 172 K HN 0.127 8.776 8.250 0.665 0.000 0.477 173 T N 2.707 117.317 114.554 0.094 0.000 2.867 173 T HA -0.128 nan 4.350 nan 0.000 0.297 173 T C 1.031 175.769 174.700 0.063 0.000 0.989 173 T CA 2.324 64.466 62.100 0.071 0.000 1.159 173 T CB -0.205 68.693 68.868 0.050 0.000 0.928 173 T HN 0.392 8.682 8.240 0.084 0.000 0.538 174 G N 7.204 116.042 108.800 0.063 0.000 2.213 174 G HA2 -0.331 nan 3.960 nan 0.000 0.236 174 G HA3 -0.331 nan 3.960 nan 0.000 0.236 174 G C -1.122 173.824 174.900 0.078 0.000 0.991 174 G CA -0.294 44.839 45.100 0.056 0.000 0.629 174 G HN 0.317 8.645 8.290 0.064 0.000 0.517 175 D N 2.230 122.701 120.400 0.119 0.000 2.402 175 D HA 0.155 nan 4.640 nan 0.000 0.235 175 D C 1.035 177.402 176.300 0.111 0.000 1.226 175 D CA -1.338 52.766 54.000 0.173 0.000 0.918 175 D CB -0.401 40.599 40.800 0.333 0.000 1.043 175 D HN -0.294 7.979 8.370 0.126 0.172 0.506 176 L N 5.304 126.559 121.223 0.052 0.000 2.187 176 L HA -0.358 nan 4.340 nan 0.000 0.213 176 L C 1.413 178.274 176.870 -0.014 0.000 1.100 176 L CA 2.410 57.258 54.840 0.013 0.000 0.765 176 L CB -0.374 41.682 42.059 -0.005 0.000 0.904 176 L HN -0.111 8.151 8.230 0.053 0.000 0.437 177 V N -5.619 114.267 119.914 -0.046 0.000 2.913 177 V HA -0.174 nan 4.120 nan 0.000 0.260 177 V C 1.711 177.797 176.094 -0.014 0.000 1.098 177 V CA 2.574 64.831 62.300 -0.071 0.000 1.121 177 V CB -1.279 30.441 31.823 -0.172 0.000 0.714 177 V HN -0.469 7.863 8.190 -0.056 -0.176 0.487 178 c N -1.154 117.476 118.600 0.049 0.000 2.562 178 c HA 0.023 nan 4.570 nan 0.000 0.266 178 c C 0.959 175.057 174.090 0.013 0.000 1.382 178 c CA 2.037 58.399 56.329 0.055 0.000 1.742 178 c CB -1.516 41.075 42.510 0.135 0.000 1.812 178 c HN -0.108 8.138 8.230 0.082 0.033 0.559 179 T N 0.547 115.104 114.554 0.005 0.000 3.228 179 T HA 0.222 nan 4.350 nan 0.000 0.278 179 T C 0.143 174.830 174.700 -0.022 0.000 1.014 179 T CA 0.199 62.298 62.100 -0.003 0.000 0.904 179 T CB -0.618 68.258 68.868 0.014 0.000 1.110 179 T HN -0.329 7.712 8.240 0.006 0.203 0.541 180 G N 0.961 109.736 108.800 -0.041 0.000 2.157 180 G HA2 -0.367 nan 3.960 nan 0.000 0.248 180 G HA3 -0.367 nan 3.960 nan 0.000 0.248 180 G C -0.960 173.915 174.900 -0.043 0.000 0.979 180 G CA 0.009 45.080 45.100 -0.049 0.000 0.650 180 G HN -0.365 7.829 8.290 -0.049 0.066 0.529 181 S N -0.383 115.292 115.700 -0.041 0.000 2.704 181 S HA 0.309 nan 4.470 nan 0.000 0.305 181 S C 0.074 174.639 174.600 -0.057 0.000 1.107 181 S CA -2.003 56.173 58.200 -0.041 0.000 0.993 181 S CB 1.225 64.407 63.200 -0.030 0.000 1.110 181 S HN -0.467 7.780 8.310 -0.040 0.040 0.534 182 L N 0.952 122.143 121.223 -0.054 0.000 2.959 182 L HA 0.230 nan 4.340 nan 0.000 0.259 182 L C -0.404 176.424 176.870 -0.070 0.000 1.185 182 L CA -0.596 54.204 54.840 -0.067 0.000 0.998 182 L CB 0.643 42.673 42.059 -0.047 0.000 1.337 182 L HN 0.291 8.496 8.230 -0.042 0.000 0.555 183 I N 1.142 121.676 120.570 -0.060 0.000 2.529 183 I HA -0.074 nan 4.170 nan 0.000 0.284 183 I C -0.221 175.855 176.117 -0.069 0.000 1.082 183 I CA -0.563 60.710 61.300 -0.045 0.000 1.406 183 I CB -0.031 37.955 38.000 -0.024 0.000 1.405 183 I HN -0.457 7.648 8.210 -0.053 0.073 0.548 184 V N 7.140 127.029 119.914 -0.041 0.000 2.348 184 V HA 0.087 nan 4.120 nan 0.000 0.270 184 V C -1.027 175.092 176.094 0.042 0.000 1.037 184 V CA -0.262 62.028 62.300 -0.017 0.000 0.872 184 V CB -0.002 31.846 31.823 0.041 0.000 1.002 184 V HN 0.237 8.414 8.190 -0.021 0.000 0.464 185 A N 7.757 130.618 122.820 0.067 0.000 2.313 185 A HA 0.420 nan 4.320 nan 0.000 0.323 185 A C -0.114 177.538 177.584 0.112 0.000 1.133 185 A CA -1.280 50.801 52.037 0.074 0.000 0.847 185 A CB 1.955 20.988 19.000 0.054 0.000 1.308 185 A HN 0.052 8.242 8.150 0.067 0.000 0.475 186 A N -0.772 122.093 122.820 0.076 0.000 1.927 186 A HA -0.183 nan 4.320 nan 0.000 0.220 186 A C -0.489 177.130 177.584 0.059 0.000 1.185 186 A CA 4.038 56.113 52.037 0.064 0.000 0.639 186 A CB -2.357 16.663 19.000 0.033 0.000 0.820 186 A HN 0.712 8.895 8.150 0.056 0.000 0.451 187 P HA -0.197 nan 4.420 nan 0.000 0.221 187 P C 1.293 178.605 177.300 0.021 0.000 1.145 187 P CA 2.392 65.494 63.100 0.003 0.000 0.795 187 P CB -0.332 31.386 31.700 0.029 0.000 0.775 188 H N -0.940 118.186 119.070 0.092 0.000 2.491 188 H HA -0.155 nan 4.556 nan 0.000 0.290 188 H C 0.754 176.293 175.328 0.351 0.000 1.050 188 H CA 2.558 58.785 56.048 0.298 0.000 1.309 188 H CB 0.135 30.055 29.762 0.264 0.000 1.392 188 H HN -0.236 8.063 8.280 0.272 0.144 0.554 189 L N -3.139 118.168 121.223 0.140 0.000 2.741 189 L HA 0.105 nan 4.340 nan 0.000 0.237 189 L C -0.453 176.373 176.870 -0.073 0.000 1.178 189 L CA -0.969 53.908 54.840 0.063 0.000 0.973 189 L CB -0.675 41.434 42.059 0.082 0.000 1.255 189 L HN -0.554 7.603 8.230 0.134 0.154 0.498 190 A N -1.631 121.056 122.820 -0.221 0.000 2.630 190 A HA 0.317 nan 4.320 nan 0.000 0.290 190 A C -0.140 177.211 177.584 -0.388 0.000 1.267 190 A CA -0.015 51.856 52.037 -0.277 0.000 0.950 190 A CB 0.016 18.871 19.000 -0.241 0.000 1.144 190 A HN -0.769 7.034 8.150 -0.307 0.163 0.527 191 Y N -2.655 117.547 120.300 -0.165 0.000 2.490 191 Y HA -0.069 nan 4.550 nan 0.000 0.281 191 Y C 1.311 177.031 175.900 -0.301 0.000 1.174 191 Y CA -0.116 57.855 58.100 -0.215 0.000 1.295 191 Y CB -0.501 37.770 38.460 -0.315 0.000 1.062 191 Y HN -0.051 8.063 8.280 -0.175 0.060 0.522 192 G N 0.997 109.699 108.800 -0.164 0.000 2.553 192 G HA2 -0.354 nan 3.960 nan 0.000 0.218 192 G HA3 -0.354 nan 3.960 nan 0.000 0.218 192 G C -1.221 173.601 174.900 -0.130 0.000 1.195 192 G CA 2.562 47.561 45.100 -0.168 0.000 0.779 192 G HN 0.603 8.730 8.290 -0.162 0.066 0.577 193 P HA -0.178 nan 4.420 nan 0.000 0.216 193 P C 0.975 178.242 177.300 -0.054 0.000 1.150 193 P CA 2.610 65.677 63.100 -0.056 0.000 0.837 193 P CB -0.330 31.350 31.700 -0.033 0.000 0.786 194 D N -2.651 117.714 120.400 -0.057 0.000 2.117 194 D HA -0.300 nan 4.640 nan 0.000 0.197 194 D C 1.741 177.958 176.300 -0.139 0.000 0.987 194 D CA 3.357 57.276 54.000 -0.134 0.000 0.829 194 D CB -0.750 39.932 40.800 -0.196 0.000 0.961 194 D HN 0.027 8.376 8.370 -0.035 0.000 0.460 195 A N -1.505 121.228 122.820 -0.144 0.000 2.015 195 A HA -0.161 nan 4.320 nan 0.000 0.219 195 A C 1.001 178.530 177.584 -0.092 0.000 1.163 195 A CA 2.222 54.169 52.037 -0.150 0.000 0.646 195 A CB -0.438 18.318 19.000 -0.407 0.000 0.806 195 A HN -0.209 7.825 8.150 -0.193 0.000 0.448 196 R N -3.515 116.932 120.500 -0.089 0.000 2.200 196 R HA -0.060 nan 4.340 nan 0.000 0.208 196 R C 0.837 177.116 176.300 -0.034 0.000 1.033 196 R CA 1.593 57.655 56.100 -0.063 0.000 1.000 196 R CB 0.533 30.797 30.300 -0.061 0.000 0.906 196 R HN -0.491 7.584 8.270 -0.100 0.136 0.462 197 G N -1.865 106.925 108.800 -0.018 0.000 2.467 197 G HA2 0.437 nan 3.960 nan 0.000 0.178 197 G HA3 0.437 nan 3.960 nan 0.000 0.178 197 G C -1.948 172.988 174.900 0.059 0.000 1.461 197 G CA 0.391 45.500 45.100 0.014 0.000 0.675 197 G HN -0.370 7.763 8.290 -0.032 0.138 0.659 198 P HA -0.142 nan 4.420 nan 0.000 0.218 198 P C 1.067 178.551 177.300 0.305 0.000 1.148 198 P CA 2.324 65.556 63.100 0.219 0.000 0.822 198 P CB -0.233 31.668 31.700 0.334 0.000 0.784 199 A N -1.249 121.656 122.820 0.141 0.000 1.841 199 A HA -0.095 nan 4.320 nan 0.000 0.214 199 A C -0.885 176.837 177.584 0.230 0.000 1.195 199 A CA 4.797 56.960 52.037 0.210 0.000 0.611 199 A CB -2.641 16.422 19.000 0.106 0.000 0.835 199 A HN 0.341 8.473 8.150 -0.030 0.000 0.443 200 P HA -0.214 nan 4.420 nan 0.000 0.218 200 P C 1.582 178.926 177.300 0.074 0.000 1.149 200 P CA 2.549 65.678 63.100 0.048 0.000 0.817 200 P CB -0.582 31.102 31.700 -0.026 0.000 0.785 201 E N -0.375 119.888 120.200 0.105 0.000 2.058 201 E HA -0.368 nan 4.350 nan 0.000 0.194 201 E C 1.953 178.640 176.600 0.145 0.000 0.997 201 E CA 3.268 59.727 56.400 0.098 0.000 0.801 201 E CB -0.229 29.539 29.700 0.114 0.000 0.746 201 E HN -0.199 8.217 8.360 0.111 0.011 0.450 202 F N 0.536 120.540 119.950 0.089 0.000 2.102 202 F HA -0.336 nan 4.527 nan 0.000 0.298 202 F C 1.480 177.332 175.800 0.086 0.000 1.105 202 F CA 3.491 61.545 58.000 0.090 0.000 1.239 202 F CB 0.246 39.319 39.000 0.121 0.000 0.991 202 F HN -0.222 8.312 8.300 0.390 0.000 0.474 203 L N -1.245 120.066 121.223 0.146 0.000 2.046 203 L HA -0.502 nan 4.340 nan 0.000 0.208 203 L C 2.190 179.077 176.870 0.029 0.000 1.077 203 L CA 3.534 58.407 54.840 0.055 0.000 0.747 203 L CB -0.325 41.801 42.059 0.111 0.000 0.896 203 L HN -0.226 8.182 8.230 0.297 0.000 0.432 204 I N -1.571 119.031 120.570 0.053 0.000 2.226 204 I HA -0.630 nan 4.170 nan 0.000 0.245 204 I C 1.824 177.959 176.117 0.029 0.000 1.100 204 I CA 4.529 65.876 61.300 0.079 0.000 1.374 204 I CB -0.403 37.543 38.000 -0.090 0.000 1.057 204 I HN 0.336 8.571 8.210 0.042 0.000 0.413 205 E N 0.406 120.572 120.200 -0.055 0.000 2.077 205 E HA -0.421 nan 4.350 nan 0.000 0.193 205 E C 2.483 179.003 176.600 -0.133 0.000 0.989 205 E CA 3.594 59.942 56.400 -0.087 0.000 0.800 205 E CB -0.174 29.463 29.700 -0.104 0.000 0.746 205 E HN -0.234 8.094 8.360 -0.053 0.000 0.452 206 K N -1.757 118.489 120.400 -0.256 0.000 2.148 206 K HA -0.210 nan 4.320 nan 0.000 0.204 206 K C 2.833 179.375 176.600 -0.098 0.000 1.050 206 K CA 2.179 58.317 56.287 -0.249 0.000 0.942 206 K CB -0.400 31.849 32.500 -0.419 0.000 0.724 206 K HN -0.194 7.849 8.250 -0.344 0.000 0.446 207 V N 0.135 120.034 119.914 -0.025 0.000 2.307 207 V HA -0.367 nan 4.120 nan 0.000 0.245 207 V C 2.009 178.121 176.094 0.030 0.000 1.045 207 V CA 4.316 66.624 62.300 0.014 0.000 1.024 207 V CB -0.615 31.248 31.823 0.068 0.000 0.651 207 V HN 0.045 8.228 8.190 -0.011 0.000 0.449 208 R N -1.312 119.227 120.500 0.064 0.000 2.148 208 R HA -0.321 nan 4.340 nan 0.000 0.227 208 R C 2.341 178.643 176.300 0.003 0.000 1.103 208 R CA 3.300 59.429 56.100 0.048 0.000 0.983 208 R CB -0.369 29.959 30.300 0.047 0.000 0.874 208 R HN 0.240 8.558 8.270 0.080 0.000 0.451 209 A N -0.624 122.183 122.820 -0.023 0.000 1.940 209 A HA -0.186 nan 4.320 nan 0.000 0.219 209 A C 1.295 178.863 177.584 -0.027 0.000 1.176 209 A CA 2.973 54.990 52.037 -0.033 0.000 0.631 209 A CB -0.336 18.630 19.000 -0.056 0.000 0.814 209 A HN 0.089 8.203 8.150 -0.034 0.015 0.446 210 V N -6.898 113.000 119.914 -0.027 0.000 3.125 210 V HA 0.094 nan 4.120 nan 0.000 0.249 210 V C 1.389 177.470 176.094 -0.021 0.000 1.113 210 V CA 1.177 63.462 62.300 -0.026 0.000 1.106 210 V CB 0.220 32.025 31.823 -0.029 0.000 0.768 210 V HN -0.597 7.563 8.190 -0.029 0.012 0.468 211 R N -1.310 119.180 120.500 -0.017 0.000 2.290 211 R HA 0.124 nan 4.340 nan 0.000 0.197 211 R C 0.803 177.101 176.300 -0.003 0.000 0.913 211 R CA 0.062 56.153 56.100 -0.016 0.000 1.040 211 R CB 0.972 31.256 30.300 -0.026 0.000 0.992 211 R HN 0.224 8.487 8.270 -0.012 0.000 0.500 212 G N -0.120 108.682 108.800 0.004 0.000 2.498 212 G HA2 -0.323 nan 3.960 nan 0.000 0.251 212 G HA3 -0.323 nan 3.960 nan 0.000 0.251 212 G C -1.694 173.219 174.900 0.022 0.000 1.170 212 G CA -0.006 45.098 45.100 0.007 0.000 0.944 212 G HN 0.097 8.293 8.290 0.002 0.095 0.567 213 S N 0.000 115.712 115.700 0.020 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.219 58.200 0.031 0.000 1.107 213 S CB 0.000 63.211 63.200 0.019 0.000 0.593 213 S HN 0.000 8.317 8.310 0.012 0.000 0.517