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 2afm_1_A DATA FIRST_RESID 33 DATA SEQUENCE ASAWPEEKNY HQPAILNSSA LRQIAEGTSI SEMWQNDLQP LLIERYPGSP DATA SEQUENCE GSYAARQHIM QRIQRLQADW VLEIDTFLSQ TPYGYRSFSN IISTLNPTAK DATA SEQUENCE RHLVLACHYD SKYFSHWNNR VFVGATDSAV PCAMMLELAR ALDKKLLSLK DATA SEQUENCE XXXXXXPDLS LQLIFFDGEE AFLHWSPQDS LYGSRHLAAK MASTPHPPGA DATA SEQUENCE RGTSQLHGMD LLVLLDLIGA PNPTFPNFFP NSARWFERLQ AIEHELHELG DATA SEQUENCE LLKDHSLEGR YFQNYSYGGV IQDDHIPFLR RGVPVLHLIP SPFPEVWHTM DATA SEQUENCE DDNEENLDES TIDNLNKILQ VFVLEYLHL 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 33 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A C 0.000 177.596 177.584 0.019 0.000 1.274 33 A CA 0.000 52.048 52.037 0.018 0.000 0.836 33 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 34 S N 1.018 116.754 115.700 0.061 0.000 2.599 34 S HA 0.257 4.703 4.470 -0.040 0.000 0.303 34 S C 1.288 175.891 174.600 0.006 0.000 1.267 34 S CA 0.783 59.042 58.200 0.098 0.000 1.055 34 S CB 0.415 63.778 63.200 0.272 0.000 0.790 34 S HN 1.953 nan 8.310 nan 0.000 0.500 35 A N 6.728 129.567 122.820 0.032 0.000 2.462 35 A HA 0.216 4.512 4.320 -0.040 0.000 0.261 35 A C 1.471 179.062 177.584 0.011 0.000 1.323 35 A CA -0.207 51.817 52.037 -0.021 0.000 0.913 35 A CB -0.534 18.483 19.000 0.027 0.000 1.028 35 A HN 1.032 nan 8.150 nan 0.000 0.511 36 W N 0.123 121.447 121.300 0.040 0.000 2.350 36 W HA -0.057 4.579 4.660 -0.040 0.000 0.289 36 W C -1.935 174.624 176.519 0.066 0.000 1.215 36 W CA 1.194 58.570 57.345 0.051 0.000 1.236 36 W CB -1.923 27.559 29.460 0.037 0.000 1.130 36 W HN 0.270 nan 8.180 nan 0.000 0.541 37 P HA -0.084 nan 4.420 nan 0.000 0.234 37 P C 0.966 178.182 177.300 -0.139 0.000 1.167 37 P CA 1.775 64.540 63.100 -0.558 0.000 0.763 37 P CB -0.238 30.944 31.700 -0.863 0.000 0.835 38 E N -0.515 119.659 120.200 -0.044 0.000 2.442 38 E HA -0.052 4.274 4.350 -0.040 0.000 0.195 38 E C 1.461 178.168 176.600 0.177 0.000 1.030 38 E CA 0.143 56.580 56.400 0.061 0.000 0.869 38 E CB -0.107 29.665 29.700 0.120 0.000 0.857 38 E HN 0.415 nan 8.360 nan 0.000 0.505 39 E N 1.554 121.894 120.200 0.232 0.000 2.118 39 E HA -0.247 4.079 4.350 -0.040 0.000 0.195 39 E C 1.914 178.669 176.600 0.258 0.000 0.992 39 E CA 1.397 57.975 56.400 0.296 0.000 0.804 39 E CB -0.134 29.730 29.700 0.273 0.000 0.741 39 E HN 0.260 nan 8.360 nan 0.000 0.458 40 K N 0.763 121.283 120.400 0.201 0.000 2.211 40 K HA -0.170 4.126 4.320 -0.040 0.000 0.204 40 K C 1.348 178.065 176.600 0.195 0.000 1.047 40 K CA 1.846 58.264 56.287 0.219 0.000 0.935 40 K CB -0.353 32.265 32.500 0.196 0.000 0.728 40 K HN 0.128 nan 8.250 nan 0.000 0.452 41 N N -0.362 118.333 118.700 -0.009 0.000 2.309 41 N HA -0.110 4.606 4.740 -0.040 0.000 0.182 41 N C 0.629 175.877 175.510 -0.437 0.000 1.018 41 N CA 0.932 53.817 53.050 -0.274 0.000 0.876 41 N CB -0.040 38.099 38.487 -0.581 0.000 0.972 41 N HN 0.260 nan 8.380 nan 0.000 0.434 42 Y N -0.619 119.779 120.300 0.165 0.000 2.467 42 Y HA 0.156 4.682 4.550 -0.039 0.000 0.250 42 Y C 0.597 176.581 175.900 0.141 0.000 1.155 42 Y CA -0.500 57.671 58.100 0.118 0.000 1.249 42 Y CB -0.367 38.144 38.460 0.084 0.000 1.146 42 Y HN 0.126 nan 8.280 nan 0.000 0.524 43 H N 2.649 121.841 119.070 0.204 0.000 3.034 43 H HA 0.047 4.579 4.556 -0.040 0.000 0.324 43 H C -0.388 175.057 175.328 0.196 0.000 1.015 43 H CA 0.635 56.783 56.048 0.166 0.000 1.429 43 H CB 0.683 30.509 29.762 0.107 0.000 1.429 43 H HN 0.176 nan 8.280 nan 0.000 0.585 44 Q N 5.681 125.266 119.800 -0.358 0.000 2.348 44 Q HA 0.385 4.701 4.340 -0.040 0.000 0.271 44 Q C -2.344 173.524 176.000 -0.221 0.000 1.067 44 Q CA -1.986 53.696 55.803 -0.202 0.000 0.839 44 Q CB 2.212 30.876 28.738 -0.123 0.000 1.354 44 Q HN 0.617 nan 8.270 nan 0.000 0.447 45 P HA 0.324 nan 4.420 nan 0.000 0.278 45 P C -1.286 175.868 177.300 -0.243 0.000 1.258 45 P CA -0.502 62.575 63.100 -0.039 0.000 0.811 45 P CB 0.889 32.634 31.700 0.074 0.000 1.063 46 A N 3.107 125.672 122.820 -0.424 0.000 2.322 46 A HA 0.443 4.740 4.320 -0.040 0.000 0.327 46 A C 0.431 177.889 177.584 -0.210 0.000 1.394 46 A CA -0.767 50.990 52.037 -0.466 0.000 0.921 46 A CB -0.761 17.795 19.000 -0.740 0.000 1.153 46 A HN 0.440 nan 8.150 nan 0.000 0.523 47 I N 2.950 123.436 120.570 -0.139 0.000 2.618 47 I HA 0.032 4.178 4.170 -0.040 0.000 0.284 47 I C 0.121 176.206 176.117 -0.053 0.000 1.146 47 I CA 0.153 61.409 61.300 -0.072 0.000 1.425 47 I CB 0.724 38.693 38.000 -0.051 0.000 1.383 47 I HN 0.472 nan 8.210 nan 0.000 0.562 48 L N 6.308 127.515 121.223 -0.026 0.000 2.380 48 L HA 0.171 4.487 4.340 -0.040 0.000 0.273 48 L C 0.328 177.195 176.870 -0.005 0.000 1.138 48 L CA -0.638 54.194 54.840 -0.013 0.000 0.832 48 L CB 0.321 42.383 42.059 0.004 0.000 1.124 48 L HN 0.696 nan 8.230 nan 0.000 0.454 49 N N 0.797 119.494 118.700 -0.006 0.000 2.364 49 N HA 0.095 4.811 4.740 -0.040 0.000 0.264 49 N C 0.658 176.172 175.510 0.007 0.000 1.263 49 N CA -0.556 52.494 53.050 -0.000 0.000 0.959 49 N CB 0.407 38.891 38.487 -0.004 0.000 1.204 49 N HN 0.450 nan 8.380 nan 0.000 0.550 50 S N -0.552 115.153 115.700 0.010 0.000 2.365 50 S HA -0.240 4.207 4.470 -0.040 0.000 0.225 50 S C 1.797 176.403 174.600 0.009 0.000 1.039 50 S CA 1.588 59.794 58.200 0.011 0.000 1.033 50 S CB -0.716 62.490 63.200 0.010 0.000 0.887 50 S HN 0.742 nan 8.310 nan 0.000 0.447 51 S N 1.544 117.249 115.700 0.007 0.000 2.370 51 S HA -0.098 4.348 4.470 -0.040 0.000 0.226 51 S C 2.027 176.632 174.600 0.009 0.000 1.033 51 S CA 1.276 59.480 58.200 0.007 0.000 1.011 51 S CB -0.492 62.711 63.200 0.005 0.000 0.852 51 S HN 0.538 nan 8.310 nan 0.000 0.457 52 A N 1.206 124.032 122.820 0.009 0.000 1.930 52 A HA 0.137 4.433 4.320 -0.040 0.000 0.217 52 A C 2.237 179.832 177.584 0.018 0.000 1.175 52 A CA 1.237 53.281 52.037 0.012 0.000 0.627 52 A CB -0.690 18.315 19.000 0.008 0.000 0.815 52 A HN 0.582 nan 8.150 nan 0.000 0.443 53 L N -1.005 120.229 121.223 0.019 0.000 2.056 53 L HA -0.178 4.138 4.340 -0.040 0.000 0.207 53 L C 2.850 179.734 176.870 0.022 0.000 1.078 53 L CA 1.341 56.196 54.840 0.025 0.000 0.749 53 L CB -0.471 41.603 42.059 0.025 0.000 0.901 53 L HN 0.357 nan 8.230 nan 0.000 0.433 54 R N -0.345 120.165 120.500 0.016 0.000 2.096 54 R HA -0.224 4.093 4.340 -0.040 0.000 0.235 54 R C 2.256 178.567 176.300 0.018 0.000 1.127 54 R CA 1.485 57.594 56.100 0.014 0.000 0.968 54 R CB -0.366 29.939 30.300 0.009 0.000 0.861 54 R HN 0.460 nan 8.270 nan 0.000 0.440 55 Q N 0.735 120.547 119.800 0.019 0.000 2.084 55 Q HA -0.170 4.146 4.340 -0.040 0.000 0.202 55 Q C 1.929 177.946 176.000 0.029 0.000 0.978 55 Q CA 1.303 57.119 55.803 0.022 0.000 0.844 55 Q CB 0.151 28.900 28.738 0.020 0.000 0.898 55 Q HN 0.206 nan 8.270 nan 0.000 0.426 56 I N 0.971 121.560 120.570 0.033 0.000 2.252 56 I HA -0.188 3.958 4.170 -0.040 0.000 0.245 56 I C 2.458 178.602 176.117 0.044 0.000 1.102 56 I CA 1.320 62.645 61.300 0.042 0.000 1.385 56 I CB -1.854 36.174 38.000 0.047 0.000 1.064 56 I HN 0.261 nan 8.210 nan 0.000 0.414 57 A N 0.448 123.291 122.820 0.038 0.000 1.902 57 A HA -0.171 4.125 4.320 -0.040 0.000 0.217 57 A C 2.137 179.743 177.584 0.036 0.000 1.181 57 A CA 1.404 53.464 52.037 0.038 0.000 0.623 57 A CB -0.421 18.595 19.000 0.027 0.000 0.818 57 A HN 0.363 nan 8.150 nan 0.000 0.443 58 E N -0.587 119.631 120.200 0.030 0.000 2.358 58 E HA -0.048 4.278 4.350 -0.040 0.000 0.195 58 E C 1.873 178.493 176.600 0.033 0.000 1.010 58 E CA 0.836 57.253 56.400 0.028 0.000 0.856 58 E CB -0.383 29.330 29.700 0.022 0.000 0.795 58 E HN 0.585 nan 8.360 nan 0.000 0.504 59 G N 0.473 109.296 108.800 0.038 0.000 2.985 59 G HA2 -0.068 3.868 3.960 -0.040 0.000 0.209 59 G HA3 -0.068 3.868 3.960 -0.040 0.000 0.209 59 G C 0.706 175.635 174.900 0.048 0.000 1.165 59 G CA 0.277 45.401 45.100 0.041 0.000 0.776 59 G HN 0.117 nan 8.290 nan 0.000 0.541 60 T N -0.579 114.006 114.554 0.053 0.000 2.855 60 T HA 0.552 4.878 4.350 -0.040 0.000 0.281 60 T C -0.681 174.056 174.700 0.063 0.000 1.007 60 T CA -0.443 61.694 62.100 0.062 0.000 1.009 60 T CB 1.616 70.526 68.868 0.070 0.000 0.983 60 T HN -0.017 nan 8.240 nan 0.000 0.455 61 S N 4.324 120.066 115.700 0.070 0.000 2.733 61 S HA 0.339 4.785 4.470 -0.040 0.000 0.307 61 S C 0.931 175.592 174.600 0.101 0.000 1.127 61 S CA -0.815 57.429 58.200 0.073 0.000 1.097 61 S CB 0.580 63.818 63.200 0.063 0.000 1.003 61 S HN 0.705 nan 8.310 nan 0.000 0.477 62 I N 5.711 126.348 120.570 0.112 0.000 2.394 62 I HA -0.078 4.068 4.170 -0.040 0.000 0.251 62 I C 2.296 178.541 176.117 0.214 0.000 1.136 62 I CA 2.250 63.655 61.300 0.175 0.000 1.425 62 I CB -0.334 37.763 38.000 0.162 0.000 1.079 62 I HN 0.807 nan 8.210 nan 0.000 0.425 63 S N -0.422 115.351 115.700 0.122 0.000 2.383 63 S HA -0.117 4.329 4.470 -0.040 0.000 0.227 63 S C 1.894 176.590 174.600 0.160 0.000 1.026 63 S CA 0.841 59.110 58.200 0.114 0.000 0.981 63 S CB -0.586 62.634 63.200 0.033 0.000 0.818 63 S HN 0.477 nan 8.310 nan 0.000 0.472 64 E N 1.252 121.525 120.200 0.122 0.000 2.072 64 E HA -0.075 4.251 4.350 -0.040 0.000 0.191 64 E C 2.001 178.676 176.600 0.125 0.000 0.985 64 E CA 1.082 57.545 56.400 0.106 0.000 0.801 64 E CB -0.439 29.306 29.700 0.075 0.000 0.750 64 E HN 0.638 nan 8.360 nan 0.000 0.452 65 M N -0.221 119.464 119.600 0.141 0.000 2.080 65 M HA -0.176 4.281 4.480 -0.040 0.000 0.260 65 M C 2.173 178.551 176.300 0.131 0.000 1.068 65 M CA 1.535 56.906 55.300 0.118 0.000 1.109 65 M CB -0.257 32.414 32.600 0.118 0.000 1.342 65 M HN 0.197 nan 8.290 nan 0.000 0.405 66 W N 1.162 122.476 121.300 0.023 0.000 2.333 66 W HA -0.288 4.347 4.660 -0.041 0.000 0.316 66 W C 2.369 178.893 176.519 0.008 0.000 1.215 66 W CA 2.339 59.693 57.345 0.015 0.000 1.278 66 W CB -0.742 28.726 29.460 0.012 0.000 1.154 66 W HN 0.492 nan 8.180 nan 0.000 0.486 67 Q N -0.262 119.695 119.800 0.262 0.000 2.062 67 Q HA -0.152 4.164 4.340 -0.040 0.000 0.196 67 Q C 1.678 177.722 176.000 0.074 0.000 0.967 67 Q CA 1.423 57.318 55.803 0.152 0.000 0.832 67 Q CB -0.268 28.548 28.738 0.130 0.000 0.899 67 Q HN 0.128 nan 8.270 nan 0.000 0.442 68 N N 0.172 118.919 118.700 0.078 0.000 2.395 68 N HA -0.036 4.680 4.740 -0.040 0.000 0.175 68 N C 0.556 176.139 175.510 0.122 0.000 1.029 68 N CA 0.901 53.997 53.050 0.076 0.000 0.897 68 N CB 0.299 38.825 38.487 0.065 0.000 0.991 68 N HN 0.285 nan 8.380 nan 0.000 0.441 69 D N -0.218 120.235 120.400 0.088 0.000 2.514 69 D HA 0.060 4.677 4.640 -0.040 0.000 0.249 69 D C 1.808 178.154 176.300 0.077 0.000 1.036 69 D CA -0.047 54.037 54.000 0.139 0.000 0.911 69 D CB 0.467 41.293 40.800 0.044 0.000 1.145 69 D HN 0.031 nan 8.370 nan 0.000 0.495 70 L N 1.206 122.373 121.223 -0.092 0.000 2.084 70 L HA 0.039 4.355 4.340 -0.040 0.000 0.202 70 L C 2.159 178.874 176.870 -0.259 0.000 1.074 70 L CA 1.610 56.307 54.840 -0.238 0.000 0.757 70 L CB -0.484 41.267 42.059 -0.513 0.000 0.918 70 L HN -0.153 nan 8.230 nan 0.000 0.444 71 Q N -0.146 119.515 119.800 -0.231 0.000 2.152 71 Q HA -0.184 4.132 4.340 -0.040 0.000 0.206 71 Q C -0.549 175.329 176.000 -0.204 0.000 0.985 71 Q CA 2.186 57.884 55.803 -0.176 0.000 0.863 71 Q CB -1.114 27.584 28.738 -0.066 0.000 0.904 71 Q HN 0.466 nan 8.270 nan 0.000 0.422 72 P HA -0.111 nan 4.420 nan 0.000 0.226 72 P C 0.605 177.668 177.300 -0.395 0.000 1.153 72 P CA 1.068 63.909 63.100 -0.432 0.000 0.777 72 P CB 0.090 31.290 31.700 -0.835 0.000 0.794 73 L N -1.934 119.103 121.223 -0.310 0.000 2.585 73 L HA 0.102 4.419 4.340 -0.040 0.000 0.226 73 L C 0.984 177.777 176.870 -0.129 0.000 1.113 73 L CA 0.042 54.780 54.840 -0.170 0.000 0.876 73 L CB -0.237 41.769 42.059 -0.090 0.000 1.072 73 L HN -0.090 nan 8.230 nan 0.000 0.468 74 L N 3.188 124.321 121.223 -0.151 0.000 2.533 74 L HA 0.247 4.564 4.340 -0.040 0.000 0.239 74 L C -0.096 176.714 176.870 -0.100 0.000 1.376 74 L CA 0.104 54.865 54.840 -0.132 0.000 1.240 74 L CB -0.694 41.282 42.059 -0.138 0.000 1.487 74 L HN 0.218 nan 8.230 nan 0.000 0.419 75 I N -3.310 117.213 120.570 -0.078 0.000 3.095 75 I HA 0.460 4.607 4.170 -0.040 0.000 0.310 75 I C -0.328 175.788 176.117 -0.001 0.000 1.196 75 I CA -1.068 60.207 61.300 -0.041 0.000 0.985 75 I CB 2.057 40.034 38.000 -0.039 0.000 1.250 75 I HN 0.020 nan 8.210 nan 0.000 0.446 76 E N 3.522 123.750 120.200 0.046 0.000 2.366 76 E HA 0.170 4.496 4.350 -0.040 0.000 0.266 76 E C -0.363 176.283 176.600 0.077 0.000 1.015 76 E CA -0.277 56.203 56.400 0.133 0.000 0.906 76 E CB 0.547 30.382 29.700 0.225 0.000 0.979 76 E HN 0.725 nan 8.360 nan 0.000 0.443 77 R N 3.887 124.445 120.500 0.096 0.000 2.583 77 R HA 0.111 4.427 4.340 -0.040 0.000 0.329 77 R C -0.970 175.335 176.300 0.009 0.000 1.166 77 R CA -0.673 55.431 56.100 0.007 0.000 1.264 77 R CB -0.533 29.802 30.300 0.057 0.000 1.324 77 R HN 0.400 nan 8.270 nan 0.000 0.684 78 Y N -0.530 119.829 120.300 0.099 0.000 2.426 78 Y HA 0.509 5.035 4.550 -0.040 0.000 0.344 78 Y C -2.259 173.647 175.900 0.011 0.000 1.256 78 Y CA -3.006 55.128 58.100 0.058 0.000 1.451 78 Y CB -0.278 38.269 38.460 0.145 0.000 1.342 78 Y HN 0.000 nan 8.280 nan 0.000 0.600 79 P HA 0.075 nan 4.420 nan 0.000 0.262 79 P C 0.788 178.035 177.300 -0.087 0.000 1.182 79 P CA 2.130 65.202 63.100 -0.046 0.000 0.761 79 P CB 0.554 32.202 31.700 -0.087 0.000 0.795 80 G N 1.786 110.469 108.800 -0.196 0.000 2.199 80 G HA2 -0.253 3.683 3.960 -0.040 0.000 0.254 80 G HA3 -0.253 3.683 3.960 -0.040 0.000 0.254 80 G C 0.427 175.207 174.900 -0.199 0.000 0.982 80 G CA 0.339 45.326 45.100 -0.189 0.000 0.632 80 G HN 0.804 nan 8.290 nan 0.000 0.529 81 S N 0.242 115.725 115.700 -0.361 0.000 2.645 81 S HA 0.640 5.086 4.470 -0.040 0.000 0.266 81 S C -0.847 173.635 174.600 -0.198 0.000 1.258 81 S CA -0.494 57.438 58.200 -0.447 0.000 0.990 81 S CB 2.044 64.644 63.200 -1.000 0.000 0.967 81 S HN -0.014 nan 8.310 nan 0.000 0.556 82 P HA 0.071 nan 4.420 nan 0.000 0.218 82 P C 1.638 178.954 177.300 0.026 0.000 1.149 82 P CA 1.350 64.434 63.100 -0.027 0.000 0.817 82 P CB -0.431 31.255 31.700 -0.023 0.000 0.785 83 G N -0.705 108.071 108.800 -0.040 0.000 2.422 83 G HA2 -0.234 3.702 3.960 -0.040 0.000 0.218 83 G HA3 -0.234 3.702 3.960 -0.040 0.000 0.218 83 G C 1.820 176.735 174.900 0.025 0.000 1.140 83 G CA 0.922 46.017 45.100 -0.009 0.000 0.775 83 G HN 0.291 nan 8.290 nan 0.000 0.545 84 S N -0.640 115.061 115.700 0.001 0.000 2.356 84 S HA -0.180 4.266 4.470 -0.040 0.000 0.223 84 S C 2.097 176.802 174.600 0.175 0.000 1.032 84 S CA 1.495 59.757 58.200 0.103 0.000 1.005 84 S CB -0.466 62.746 63.200 0.020 0.000 0.867 84 S HN 0.489 nan 8.310 nan 0.000 0.449 85 Y N 2.059 122.364 120.300 0.008 0.000 2.145 85 Y HA -0.031 4.495 4.550 -0.039 0.000 0.286 85 Y C 2.431 178.327 175.900 -0.008 0.000 1.145 85 Y CA 1.379 59.479 58.100 -0.001 0.000 1.148 85 Y CB -0.979 37.462 38.460 -0.031 0.000 0.981 85 Y HN 0.315 nan 8.280 nan 0.000 0.507 86 A N 0.404 123.232 122.820 0.014 0.000 1.902 86 A HA -0.123 4.174 4.320 -0.040 0.000 0.217 86 A C 2.421 179.942 177.584 -0.105 0.000 1.181 86 A CA 1.944 53.939 52.037 -0.070 0.000 0.623 86 A CB -1.491 17.514 19.000 0.008 0.000 0.818 86 A HN 0.607 nan 8.150 nan 0.000 0.443 87 A N -0.360 122.438 122.820 -0.037 0.000 1.898 87 A HA -0.145 4.151 4.320 -0.040 0.000 0.216 87 A C 2.234 179.713 177.584 -0.175 0.000 1.181 87 A CA 1.757 53.783 52.037 -0.017 0.000 0.620 87 A CB -0.471 18.617 19.000 0.145 0.000 0.819 87 A HN 0.555 nan 8.150 nan 0.000 0.442 88 R N -0.862 119.486 120.500 -0.252 0.000 2.081 88 R HA -0.153 4.163 4.340 -0.040 0.000 0.235 88 R C 2.271 178.319 176.300 -0.419 0.000 1.131 88 R CA 1.620 57.447 56.100 -0.455 0.000 0.960 88 R CB -0.210 29.896 30.300 -0.323 0.000 0.856 88 R HN 0.476 nan 8.270 nan 0.000 0.436 89 Q N -0.571 118.977 119.800 -0.420 0.000 2.124 89 Q HA -0.209 4.107 4.340 -0.040 0.000 0.202 89 Q C 1.962 177.815 176.000 -0.245 0.000 0.977 89 Q CA 1.851 57.434 55.803 -0.367 0.000 0.850 89 Q CB -0.521 27.961 28.738 -0.428 0.000 0.901 89 Q HN 0.574 nan 8.270 nan 0.000 0.429 90 H N 0.720 119.616 119.070 -0.289 0.000 2.321 90 H HA -0.026 4.506 4.556 -0.040 0.000 0.300 90 H C 1.976 177.122 175.328 -0.302 0.000 1.087 90 H CA 1.687 57.589 56.048 -0.244 0.000 1.319 90 H CB -0.273 29.367 29.762 -0.204 0.000 1.379 90 H HN 0.132 nan 8.280 nan 0.000 0.501 91 I N -0.111 120.122 120.570 -0.561 0.000 2.179 91 I HA -0.311 3.836 4.170 -0.040 0.000 0.242 91 I C 2.488 178.232 176.117 -0.621 0.000 1.088 91 I CA 1.663 62.506 61.300 -0.762 0.000 1.357 91 I CB -0.268 37.140 38.000 -0.986 0.000 1.051 91 I HN 0.362 nan 8.210 nan 0.000 0.409 92 M N -0.358 118.952 119.600 -0.484 0.000 2.117 92 M HA -0.259 4.197 4.480 -0.040 0.000 0.262 92 M C 2.361 178.491 176.300 -0.285 0.000 1.065 92 M CA 1.873 56.962 55.300 -0.351 0.000 1.114 92 M CB -0.466 31.970 32.600 -0.274 0.000 1.361 92 M HN 0.242 nan 8.290 nan 0.000 0.408 93 Q N -0.355 119.282 119.800 -0.272 0.000 2.084 93 Q HA -0.113 4.203 4.340 -0.040 0.000 0.202 93 Q C 2.193 178.063 176.000 -0.215 0.000 0.978 93 Q CA 0.995 56.678 55.803 -0.199 0.000 0.844 93 Q CB -0.076 28.571 28.738 -0.152 0.000 0.898 93 Q HN 0.367 nan 8.270 nan 0.000 0.426 94 R N 0.327 120.631 120.500 -0.328 0.000 2.115 94 R HA -0.045 4.271 4.340 -0.040 0.000 0.230 94 R C 2.056 178.203 176.300 -0.255 0.000 1.111 94 R CA 0.998 56.918 56.100 -0.300 0.000 0.976 94 R CB -0.360 29.673 30.300 -0.446 0.000 0.870 94 R HN 0.368 nan 8.270 nan 0.000 0.445 95 I N 0.755 121.135 120.570 -0.317 0.000 2.333 95 I HA -0.210 3.936 4.170 -0.040 0.000 0.246 95 I C 2.279 178.299 176.117 -0.162 0.000 1.106 95 I CA 0.946 62.043 61.300 -0.339 0.000 1.411 95 I CB -0.216 37.493 38.000 -0.484 0.000 1.082 95 I HN 0.127 nan 8.210 nan 0.000 0.420 96 Q N 0.816 120.540 119.800 -0.127 0.000 2.170 96 Q HA -0.213 4.103 4.340 -0.040 0.000 0.203 96 Q C 2.102 178.096 176.000 -0.009 0.000 0.976 96 Q CA 1.312 57.090 55.803 -0.042 0.000 0.858 96 Q CB -0.211 28.492 28.738 -0.058 0.000 0.907 96 Q HN 0.573 nan 8.270 nan 0.000 0.433 97 R N 0.148 120.629 120.500 -0.033 0.000 2.280 97 R HA 0.042 4.358 4.340 -0.040 0.000 0.207 97 R C 0.420 176.735 176.300 0.025 0.000 1.043 97 R CA 0.130 56.225 56.100 -0.008 0.000 1.006 97 R CB -0.309 29.976 30.300 -0.025 0.000 0.885 97 R HN 0.086 nan 8.270 nan 0.000 0.467 98 L N 1.646 122.902 121.223 0.055 0.000 2.453 98 L HA 0.099 4.415 4.340 -0.040 0.000 0.261 98 L C 1.409 178.355 176.870 0.126 0.000 1.179 98 L CA -0.315 54.592 54.840 0.111 0.000 0.813 98 L CB 0.891 43.066 42.059 0.194 0.000 1.110 98 L HN 0.132 nan 8.230 nan 0.000 0.466 99 Q N 1.431 121.293 119.800 0.102 0.000 2.123 99 Q HA 0.024 4.340 4.340 -0.040 0.000 0.199 99 Q C 0.732 176.765 176.000 0.054 0.000 0.966 99 Q CA 0.730 56.573 55.803 0.067 0.000 0.845 99 Q CB -0.006 28.757 28.738 0.043 0.000 0.907 99 Q HN 0.786 nan 8.270 nan 0.000 0.439 100 A N 1.669 124.527 122.820 0.062 0.000 2.507 100 A HA -0.061 4.235 4.320 -0.040 0.000 0.235 100 A C 0.042 177.565 177.584 -0.102 0.000 1.070 100 A CA -0.085 51.903 52.037 -0.082 0.000 0.768 100 A CB 0.160 19.023 19.000 -0.228 0.000 1.011 100 A HN 0.099 nan 8.150 nan 0.000 0.502 101 D N 1.241 121.521 120.400 -0.201 0.000 2.934 101 D HA 0.146 4.762 4.640 -0.040 0.000 0.237 101 D C -0.652 175.584 176.300 -0.107 0.000 1.158 101 D CA -0.108 53.824 54.000 -0.113 0.000 0.971 101 D CB -0.600 40.138 40.800 -0.103 0.000 1.123 101 D HN 0.410 nan 8.370 nan 0.000 0.467 102 W N 0.575 121.875 121.300 -0.000 0.000 2.251 102 W HA 0.198 4.834 4.660 -0.040 0.000 0.327 102 W C 0.231 176.745 176.519 -0.008 0.000 1.361 102 W CA -0.683 56.660 57.345 -0.003 0.000 1.234 102 W CB 0.747 30.202 29.460 -0.008 0.000 1.212 102 W HN -0.143 nan 8.180 nan 0.000 0.557 103 V N 6.115 126.186 119.914 0.261 0.000 2.347 103 V HA 0.301 4.397 4.120 -0.040 0.000 0.280 103 V C 0.043 176.219 176.094 0.136 0.000 1.021 103 V CA -0.951 61.435 62.300 0.144 0.000 0.847 103 V CB 0.636 32.511 31.823 0.086 0.000 0.990 103 V HN 0.338 nan 8.190 nan 0.000 0.444 104 L N 5.312 126.587 121.223 0.086 0.000 2.289 104 L HA 0.592 4.908 4.340 -0.040 0.000 0.285 104 L C 0.091 176.979 176.870 0.030 0.000 1.049 104 L CA -0.167 54.697 54.840 0.039 0.000 0.804 104 L CB 1.310 43.361 42.059 -0.012 0.000 1.195 104 L HN 0.641 nan 8.230 nan 0.000 0.428 105 E N 3.854 124.071 120.200 0.029 0.000 2.272 105 E HA 0.491 4.818 4.350 -0.040 0.000 0.269 105 E C -1.277 175.349 176.600 0.045 0.000 0.877 105 E CA -0.831 55.593 56.400 0.040 0.000 0.755 105 E CB 2.907 32.637 29.700 0.050 0.000 1.192 105 E HN 0.258 nan 8.360 nan 0.000 0.422 106 I N 2.339 122.943 120.570 0.056 0.000 2.330 106 I HA 0.163 4.309 4.170 -0.040 0.000 0.289 106 I C -0.403 175.792 176.117 0.130 0.000 1.001 106 I CA -0.891 60.456 61.300 0.078 0.000 1.193 106 I CB 0.996 39.029 38.000 0.055 0.000 1.345 106 I HN 0.535 nan 8.210 nan 0.000 0.461 107 D N 5.380 125.895 120.400 0.193 0.000 2.467 107 D HA 0.266 4.883 4.640 -0.040 0.000 0.220 107 D C -0.569 175.932 176.300 0.335 0.000 1.103 107 D CA -0.030 54.133 54.000 0.272 0.000 0.886 107 D CB 0.720 41.714 40.800 0.322 0.000 1.025 107 D HN 0.378 nan 8.370 nan 0.000 0.514 108 T N 4.134 118.835 114.554 0.246 0.000 2.829 108 T HA 0.612 4.938 4.350 -0.040 0.000 0.282 108 T C -0.449 174.360 174.700 0.181 0.000 0.990 108 T CA -0.447 61.749 62.100 0.160 0.000 1.028 108 T CB 0.377 69.294 68.868 0.082 0.000 0.951 108 T HN 0.360 nan 8.240 nan 0.000 0.460 109 F N 0.664 120.586 119.950 -0.046 0.000 2.741 109 F HA 0.748 5.251 4.527 -0.040 0.000 0.313 109 F C -2.135 173.674 175.800 0.016 0.000 1.153 109 F CA -1.693 56.240 58.000 -0.110 0.000 0.931 109 F CB 0.883 39.569 39.000 -0.524 0.000 1.335 109 F HN 0.312 nan 8.300 nan 0.000 0.460 110 L N 1.896 123.197 121.223 0.131 0.000 2.334 110 L HA 0.768 5.085 4.340 -0.040 0.000 0.275 110 L C -0.160 176.840 176.870 0.217 0.000 1.036 110 L CA -0.805 54.082 54.840 0.077 0.000 0.807 110 L CB 1.809 43.865 42.059 -0.005 0.000 1.231 110 L HN 0.871 nan 8.230 nan 0.000 0.438 111 S N 0.897 116.713 115.700 0.193 0.000 2.556 111 S HA 0.363 4.810 4.470 -0.040 0.000 0.271 111 S C -1.034 173.646 174.600 0.134 0.000 1.135 111 S CA -0.650 57.667 58.200 0.195 0.000 0.858 111 S CB 1.977 65.369 63.200 0.320 0.000 1.114 111 S HN 0.550 nan 8.310 nan 0.000 0.468 112 Q N 1.578 121.440 119.800 0.103 0.000 2.394 112 Q HA 0.625 4.942 4.340 -0.040 0.000 0.248 112 Q C -0.064 176.079 176.000 0.239 0.000 0.992 112 Q CA 0.347 56.276 55.803 0.210 0.000 0.888 112 Q CB 0.865 29.718 28.738 0.191 0.000 1.257 112 Q HN 0.844 nan 8.270 nan 0.000 0.462 113 T N -0.516 114.126 114.554 0.147 0.000 2.787 113 T HA 0.511 4.838 4.350 -0.040 0.000 0.297 113 T C -2.244 172.405 174.700 -0.084 0.000 1.221 113 T CA -1.515 60.632 62.100 0.078 0.000 1.006 113 T CB 1.095 69.835 68.868 -0.213 0.000 1.328 113 T HN 0.418 nan 8.240 nan 0.000 0.509 114 P HA 0.067 nan 4.420 nan 0.000 0.225 114 P C 0.034 176.952 177.300 -0.637 0.000 1.148 114 P CA 0.849 63.698 63.100 -0.419 0.000 0.779 114 P CB -0.173 31.214 31.700 -0.521 0.000 0.780 115 Y N -1.262 118.890 120.300 -0.246 0.000 2.607 115 Y HA 0.464 4.990 4.550 -0.040 0.000 0.266 115 Y C 1.588 177.357 175.900 -0.219 0.000 1.178 115 Y CA 0.125 58.063 58.100 -0.270 0.000 1.226 115 Y CB -0.181 38.029 38.460 -0.417 0.000 1.144 115 Y HN -0.086 nan 8.280 nan 0.000 0.528 116 G N -0.445 108.308 108.800 -0.077 0.000 2.660 116 G HA2 -0.238 3.698 3.960 -0.040 0.000 0.247 116 G HA3 -0.238 3.698 3.960 -0.040 0.000 0.247 116 G C -0.631 174.322 174.900 0.089 0.000 1.328 116 G CA -1.141 43.931 45.100 -0.046 0.000 0.884 116 G HN 0.199 nan 8.290 nan 0.000 0.531 117 Y N 0.947 121.212 120.300 -0.057 0.000 2.620 117 Y HA 0.379 4.905 4.550 -0.040 0.000 0.330 117 Y C 1.633 177.477 175.900 -0.094 0.000 1.186 117 Y CA -0.038 58.038 58.100 -0.040 0.000 1.467 117 Y CB 0.424 38.872 38.460 -0.020 0.000 1.262 117 Y HN 0.441 nan 8.280 nan 0.000 0.550 118 R N 1.196 121.727 120.500 0.051 0.000 2.799 118 R HA 0.397 4.714 4.340 -0.040 0.000 0.270 118 R C -1.180 174.995 176.300 -0.208 0.000 1.010 118 R CA -1.006 54.996 56.100 -0.164 0.000 0.916 118 R CB 2.192 32.257 30.300 -0.390 0.000 1.228 118 R HN 0.513 nan 8.270 nan 0.000 0.469 119 S N 0.853 116.332 115.700 -0.368 0.000 2.525 119 S HA 0.707 5.153 4.470 -0.040 0.000 0.290 119 S C -1.200 172.997 174.600 -0.671 0.000 1.152 119 S CA -0.440 57.547 58.200 -0.356 0.000 1.072 119 S CB 0.445 63.513 63.200 -0.220 0.000 1.027 119 S HN 0.357 nan 8.310 nan 0.000 0.500 120 F N 1.261 120.842 119.950 -0.615 0.000 2.603 120 F HA 0.553 5.056 4.527 -0.039 0.000 0.317 120 F C 0.194 175.746 175.800 -0.415 0.000 1.066 120 F CA -0.758 56.903 58.000 -0.564 0.000 0.941 120 F CB 2.511 40.974 39.000 -0.895 0.000 1.291 120 F HN 0.397 nan 8.300 nan 0.000 0.472 121 S N 1.932 117.718 115.700 0.143 0.000 2.789 121 S HA 0.337 4.783 4.470 -0.040 0.000 0.286 121 S C -1.005 173.857 174.600 0.436 0.000 1.153 121 S CA -0.909 57.439 58.200 0.247 0.000 1.084 121 S CB 0.641 63.956 63.200 0.191 0.000 1.036 121 S HN 0.431 nan 8.310 nan 0.000 0.484 122 N N 2.176 121.162 118.700 0.477 0.000 2.503 122 N HA 0.426 5.143 4.740 -0.040 0.000 0.267 122 N C -0.527 175.148 175.510 0.275 0.000 1.214 122 N CA -0.067 53.265 53.050 0.470 0.000 0.959 122 N CB 0.769 39.529 38.487 0.456 0.000 1.142 122 N HN 0.507 nan 8.380 nan 0.000 0.455 123 I N 2.179 122.866 120.570 0.196 0.000 2.378 123 I HA 0.358 4.504 4.170 -0.040 0.000 0.291 123 I C -0.429 175.748 176.117 0.100 0.000 0.992 123 I CA -0.614 60.725 61.300 0.065 0.000 1.154 123 I CB 1.009 38.938 38.000 -0.119 0.000 1.315 123 I HN 0.214 nan 8.210 nan 0.000 0.448 124 I N 5.064 125.667 120.570 0.054 0.000 2.436 124 I HA 0.317 4.463 4.170 -0.040 0.000 0.289 124 I C -0.080 176.059 176.117 0.036 0.000 1.010 124 I CA -0.097 61.214 61.300 0.020 0.000 1.098 124 I CB 2.042 40.042 38.000 0.001 0.000 1.266 124 I HN 0.396 nan 8.210 nan 0.000 0.434 125 S N 3.783 119.511 115.700 0.047 0.000 2.596 125 S HA 0.738 5.184 4.470 -0.040 0.000 0.318 125 S C -0.722 174.067 174.600 0.315 0.000 1.097 125 S CA -0.296 57.972 58.200 0.113 0.000 1.080 125 S CB 0.626 63.759 63.200 -0.112 0.000 0.991 125 S HN 0.618 nan 8.310 nan 0.000 0.471 126 T N 5.477 120.244 114.554 0.355 0.000 2.848 126 T HA 0.477 4.803 4.350 -0.040 0.000 0.285 126 T C -0.681 174.100 174.700 0.136 0.000 0.995 126 T CA -0.540 61.694 62.100 0.223 0.000 0.970 126 T CB 1.000 69.850 68.868 -0.029 0.000 0.976 126 T HN 0.518 nan 8.240 nan 0.000 0.441 127 L N 3.350 124.535 121.223 -0.063 0.000 2.307 127 L HA 0.445 4.761 4.340 -0.040 0.000 0.282 127 L C 0.289 177.169 176.870 0.017 0.000 1.051 127 L CA -0.833 53.855 54.840 -0.254 0.000 0.804 127 L CB 0.498 42.221 42.059 -0.560 0.000 1.197 127 L HN 0.773 nan 8.230 nan 0.000 0.431 128 N N 2.305 121.001 118.700 -0.006 0.000 2.641 128 N HA -0.143 4.573 4.740 -0.040 0.000 0.267 128 N C -2.178 173.455 175.510 0.206 0.000 1.087 128 N CA -0.085 53.001 53.050 0.060 0.000 0.731 128 N CB -0.668 37.815 38.487 -0.006 0.000 0.886 128 N HN 0.468 nan 8.380 nan 0.000 0.547 129 P HA -0.177 nan 4.420 nan 0.000 0.217 129 P C 1.645 179.083 177.300 0.230 0.000 1.148 129 P CA 1.859 65.029 63.100 0.118 0.000 0.828 129 P CB 0.046 31.784 31.700 0.062 0.000 0.783 130 T N -4.386 110.255 114.554 0.144 0.000 3.100 130 T HA 0.351 4.677 4.350 -0.040 0.000 0.253 130 T C 0.899 175.609 174.700 0.017 0.000 1.118 130 T CA -0.092 62.056 62.100 0.081 0.000 1.058 130 T CB -0.706 68.153 68.868 -0.015 0.000 0.953 130 T HN 0.038 nan 8.240 nan 0.000 0.515 131 A N 1.684 124.550 122.820 0.077 0.000 2.531 131 A HA 0.279 4.575 4.320 -0.040 0.000 0.236 131 A C 1.378 178.950 177.584 -0.020 0.000 1.062 131 A CA -0.238 51.752 52.037 -0.078 0.000 0.760 131 A CB 0.250 19.119 19.000 -0.219 0.000 0.995 131 A HN 0.478 nan 8.150 nan 0.000 0.501 132 K N 0.973 121.206 120.400 -0.278 0.000 2.097 132 K HA -0.080 4.217 4.320 -0.040 0.000 0.205 132 K C 0.400 176.945 176.600 -0.092 0.000 1.050 132 K CA 1.130 57.137 56.287 -0.466 0.000 0.938 132 K CB -0.006 31.751 32.500 -1.238 0.000 0.718 132 K HN 0.683 nan 8.250 nan 0.000 0.442 133 R N 0.283 120.710 120.500 -0.122 0.000 2.637 133 R HA 0.359 4.675 4.340 -0.040 0.000 0.291 133 R C -1.070 175.093 176.300 -0.228 0.000 0.963 133 R CA -0.609 55.500 56.100 0.014 0.000 0.901 133 R CB 1.608 31.926 30.300 0.031 0.000 1.160 133 R HN 0.065 nan 8.270 nan 0.000 0.457 134 H N 0.540 119.620 119.070 0.017 0.000 2.806 134 H HA 0.288 4.820 4.556 -0.040 0.000 0.367 134 H C -1.247 174.029 175.328 -0.088 0.000 1.136 134 H CA -0.854 55.171 56.048 -0.039 0.000 1.178 134 H CB 1.711 31.442 29.762 -0.053 0.000 1.718 134 H HN 0.241 nan 8.280 nan 0.000 0.540 135 L N 3.230 124.424 121.223 -0.050 0.000 2.305 135 L HA 0.490 4.807 4.340 -0.040 0.000 0.281 135 L C -1.131 175.665 176.870 -0.122 0.000 1.085 135 L CA -0.241 54.450 54.840 -0.248 0.000 0.813 135 L CB 0.587 42.400 42.059 -0.410 0.000 1.157 135 L HN 0.445 nan 8.230 nan 0.000 0.436 136 V N 6.623 126.438 119.914 -0.164 0.000 2.409 136 V HA 0.442 4.539 4.120 -0.040 0.000 0.291 136 V C -0.020 175.968 176.094 -0.177 0.000 1.020 136 V CA -0.613 61.598 62.300 -0.148 0.000 0.848 136 V CB 1.436 33.152 31.823 -0.178 0.000 0.990 136 V HN 0.639 nan 8.190 nan 0.000 0.430 137 L N 4.283 125.403 121.223 -0.170 0.000 2.317 137 L HA 0.968 5.284 4.340 -0.040 0.000 0.281 137 L C 0.168 176.871 176.870 -0.278 0.000 1.024 137 L CA -0.374 54.353 54.840 -0.188 0.000 0.810 137 L CB 1.723 43.690 42.059 -0.154 0.000 1.240 137 L HN 0.777 nan 8.230 nan 0.000 0.427 138 A N 1.881 124.560 122.820 -0.234 0.000 2.609 138 A HA 0.885 5.181 4.320 -0.040 0.000 0.291 138 A C -0.924 176.596 177.584 -0.106 0.000 1.096 138 A CA -0.484 51.388 52.037 -0.276 0.000 0.684 138 A CB 1.798 20.697 19.000 -0.169 0.000 1.282 138 A HN 0.976 nan 8.150 nan 0.000 0.412 139 C N -0.885 118.382 119.300 -0.054 0.000 3.284 139 C HA 0.886 5.322 4.460 -0.040 0.000 0.348 139 C C -0.786 174.418 174.990 0.357 0.000 1.448 139 C CA -0.540 58.568 59.018 0.150 0.000 1.223 139 C CB 0.505 28.271 27.740 0.044 0.000 1.588 139 C HN 1.687 nan 8.230 nan 0.000 0.451 140 H N -0.696 118.577 119.070 0.338 0.000 2.472 140 H HA 0.654 5.186 4.556 -0.040 0.000 0.338 140 H C -0.115 175.431 175.328 0.363 0.000 1.133 140 H CA -0.224 56.059 56.048 0.392 0.000 1.216 140 H CB 0.828 30.772 29.762 0.304 0.000 1.497 140 H HN 0.895 nan 8.280 nan 0.000 0.500 141 Y N 0.830 121.307 120.300 0.295 0.000 2.449 141 Y HA 0.181 4.707 4.550 -0.040 0.000 0.254 141 Y C -0.282 175.734 175.900 0.194 0.000 1.140 141 Y CA -0.802 57.399 58.100 0.167 0.000 1.272 141 Y CB -0.039 38.514 38.460 0.155 0.000 1.114 141 Y HN 0.674 nan 8.280 nan 0.000 0.525 142 D N 1.837 122.166 120.400 -0.119 0.000 2.344 142 D HA 0.222 4.838 4.640 -0.040 0.000 0.244 142 D C -0.225 176.211 176.300 0.228 0.000 1.134 142 D CA 0.059 54.032 54.000 -0.045 0.000 0.930 142 D CB 1.772 42.558 40.800 -0.024 0.000 1.175 142 D HN 0.300 nan 8.370 nan 0.000 0.437 143 S N -0.561 115.262 115.700 0.205 0.000 2.532 143 S HA 0.360 4.806 4.470 -0.040 0.000 0.301 143 S C -0.136 174.634 174.600 0.283 0.000 1.083 143 S CA -1.150 57.242 58.200 0.320 0.000 1.025 143 S CB 2.047 65.416 63.200 0.282 0.000 1.056 143 S HN 0.568 nan 8.310 nan 0.000 0.494 144 K N 1.269 121.827 120.400 0.264 0.000 2.448 144 K HA 0.047 4.344 4.320 -0.040 0.000 0.278 144 K C -0.841 175.588 176.600 -0.285 0.000 1.009 144 K CA -0.348 55.814 56.287 -0.208 0.000 0.995 144 K CB 0.132 32.226 32.500 -0.676 0.000 0.917 144 K HN 0.709 nan 8.250 nan 0.000 0.481 145 Y N 4.888 124.884 120.300 -0.507 0.000 2.465 145 Y HA 0.214 4.741 4.550 -0.039 0.000 0.331 145 Y C -1.326 174.115 175.900 -0.765 0.000 1.102 145 Y CA 0.217 58.006 58.100 -0.519 0.000 1.358 145 Y CB 0.244 38.366 38.460 -0.562 0.000 1.213 145 Y HN 0.425 nan 8.280 nan 0.000 0.525 146 F N 3.453 122.601 119.950 -1.336 0.000 2.596 146 F HA 0.299 4.802 4.527 -0.040 0.000 0.311 146 F C -0.206 175.045 175.800 -0.917 0.000 1.116 146 F CA -1.021 56.410 58.000 -0.949 0.000 0.957 146 F CB 1.615 40.355 39.000 -0.434 0.000 1.250 146 F HN 0.502 nan 8.300 nan 0.000 0.444 147 S N 1.826 117.301 115.700 -0.374 0.000 2.572 147 S HA 0.235 4.682 4.470 -0.040 0.000 0.279 147 S C -0.261 174.424 174.600 0.143 0.000 1.341 147 S CA -0.636 57.512 58.200 -0.087 0.000 1.043 147 S CB 0.195 63.434 63.200 0.065 0.000 0.887 147 S HN 0.497 nan 8.310 nan 0.000 0.516 148 H N 0.975 120.099 119.070 0.090 0.000 3.001 148 H HA 0.173 4.706 4.556 -0.040 0.000 0.334 148 H C -0.674 174.762 175.328 0.181 0.000 1.034 148 H CA -0.179 55.943 56.048 0.123 0.000 1.420 148 H CB -0.024 29.791 29.762 0.089 0.000 1.405 148 H HN 0.827 nan 8.280 nan 0.000 0.593 149 W N 3.970 125.332 121.300 0.104 0.000 2.499 149 W HA 0.267 4.904 4.660 -0.038 0.000 0.320 149 W C -0.392 176.141 176.519 0.023 0.000 1.010 149 W CA -0.730 56.640 57.345 0.041 0.000 1.267 149 W CB 0.313 29.768 29.460 -0.008 0.000 1.316 149 W HN 0.807 nan 8.180 nan 0.000 0.431 150 N N 6.132 124.490 118.700 -0.569 0.000 2.727 150 N HA -0.335 4.382 4.740 -0.040 0.000 0.249 150 N C -0.013 175.346 175.510 -0.251 0.000 1.048 150 N CA 0.821 53.518 53.050 -0.589 0.000 0.714 150 N CB -0.878 36.922 38.487 -1.145 0.000 0.959 150 N HN 0.736 nan 8.380 nan 0.000 0.544 151 N N -1.894 116.740 118.700 -0.110 0.000 2.828 151 N HA -0.184 4.532 4.740 -0.040 0.000 0.248 151 N C -0.522 174.957 175.510 -0.052 0.000 1.044 151 N CA 1.374 54.389 53.050 -0.058 0.000 0.851 151 N CB -0.597 37.849 38.487 -0.068 0.000 1.136 151 N HN 0.587 nan 8.380 nan 0.000 0.572 152 R N 0.331 120.835 120.500 0.007 0.000 2.540 152 R HA 0.681 4.998 4.340 -0.040 0.000 0.287 152 R C -0.124 176.179 176.300 0.006 0.000 0.980 152 R CA -0.627 55.497 56.100 0.039 0.000 0.966 152 R CB 1.903 32.304 30.300 0.168 0.000 1.106 152 R HN -0.152 nan 8.270 nan 0.000 0.480 153 V N 2.954 122.840 119.914 -0.047 0.000 2.656 153 V HA 0.283 4.379 4.120 -0.040 0.000 0.307 153 V C -0.811 175.330 176.094 0.078 0.000 1.051 153 V CA -0.854 61.419 62.300 -0.046 0.000 0.893 153 V CB 1.805 33.500 31.823 -0.214 0.000 0.999 153 V HN 0.563 nan 8.190 nan 0.000 0.426 154 F N 5.272 125.246 119.950 0.039 0.000 2.445 154 F HA 0.434 4.937 4.527 -0.041 0.000 0.359 154 F C 0.891 176.736 175.800 0.076 0.000 1.101 154 F CA -0.098 57.928 58.000 0.043 0.000 1.177 154 F CB 1.423 40.510 39.000 0.145 0.000 1.110 154 F HN 0.323 nan 8.300 nan 0.000 0.522 155 V N 3.301 122.858 119.914 -0.595 0.000 3.528 155 V HA 0.385 4.481 4.120 -0.040 0.000 0.294 155 V C 0.982 176.731 176.094 -0.574 0.000 1.404 155 V CA 0.144 62.195 62.300 -0.414 0.000 1.065 155 V CB -0.351 31.337 31.823 -0.225 0.000 0.904 155 V HN 1.246 nan 8.190 nan 0.000 0.435 156 G N 1.311 109.358 108.800 -1.255 0.000 2.369 156 G HA2 -0.160 3.776 3.960 -0.040 0.000 0.286 156 G HA3 -0.160 3.776 3.960 -0.040 0.000 0.286 156 G C 0.997 175.742 174.900 -0.257 0.000 0.938 156 G CA 0.765 45.468 45.100 -0.661 0.000 1.271 156 G HN 1.402 nan 8.290 nan 0.000 0.488 157 A N 0.699 123.376 122.820 -0.239 0.000 1.877 157 A HA 0.024 4.321 4.320 -0.040 0.000 0.216 157 A C 2.663 180.196 177.584 -0.084 0.000 1.186 157 A CA 2.730 54.678 52.037 -0.148 0.000 0.620 157 A CB -0.642 18.287 19.000 -0.117 0.000 0.822 157 A HN 1.642 nan 8.150 nan 0.000 0.443 158 T N -3.553 110.989 114.554 -0.019 0.000 3.088 158 T HA 0.078 4.405 4.350 -0.040 0.000 0.259 158 T C 0.291 175.025 174.700 0.057 0.000 1.122 158 T CA 0.996 63.112 62.100 0.027 0.000 1.095 158 T CB -0.006 68.907 68.868 0.076 0.000 0.930 158 T HN 0.273 nan 8.240 nan 0.000 0.508 159 D N 0.779 121.225 120.400 0.076 0.000 2.441 159 D HA 0.377 4.994 4.640 -0.040 0.000 0.287 159 D C -0.796 175.560 176.300 0.094 0.000 1.198 159 D CA -0.503 53.604 54.000 0.178 0.000 0.894 159 D CB 0.511 41.524 40.800 0.356 0.000 1.070 159 D HN 0.061 nan 8.370 nan 0.000 0.499 160 S N 1.016 116.588 115.700 -0.214 0.000 2.617 160 S HA 0.376 4.822 4.470 -0.040 0.000 0.237 160 S C 1.252 175.785 174.600 -0.112 0.000 1.142 160 S CA -0.061 58.029 58.200 -0.183 0.000 1.167 160 S CB 0.928 63.935 63.200 -0.323 0.000 1.068 160 S HN 0.479 nan 8.310 nan 0.000 0.470 161 A N 0.772 123.538 122.820 -0.090 0.000 1.902 161 A HA -0.033 4.263 4.320 -0.040 0.000 0.217 161 A C 2.035 179.566 177.584 -0.087 0.000 1.181 161 A CA 1.647 53.636 52.037 -0.080 0.000 0.623 161 A CB -0.599 18.329 19.000 -0.121 0.000 0.818 161 A HN 0.447 nan 8.150 nan 0.000 0.443 162 V N 0.358 120.211 119.914 -0.102 0.000 2.261 162 V HA -0.154 3.942 4.120 -0.040 0.000 0.246 162 V C -0.088 175.984 176.094 -0.036 0.000 1.047 162 V CA 2.518 64.756 62.300 -0.104 0.000 1.015 162 V CB -1.391 30.376 31.823 -0.092 0.000 0.642 162 V HN 0.346 nan 8.190 nan 0.000 0.446 163 P HA -0.146 nan 4.420 nan 0.000 0.216 163 P C 1.841 179.165 177.300 0.039 0.000 1.153 163 P CA 1.715 64.825 63.100 0.017 0.000 0.858 163 P CB -0.192 31.524 31.700 0.026 0.000 0.789 164 C N -0.760 118.584 119.300 0.074 0.000 2.432 164 C HA -0.086 4.351 4.460 -0.040 0.000 0.277 164 C C 2.892 177.966 174.990 0.140 0.000 1.249 164 C CA 1.349 60.491 59.018 0.207 0.000 1.725 164 C CB -1.807 26.046 27.740 0.188 0.000 2.028 164 C HN 0.232 nan 8.230 nan 0.000 0.477 165 A N -0.109 122.734 122.820 0.038 0.000 1.933 165 A HA -0.162 4.134 4.320 -0.040 0.000 0.218 165 A C 2.113 179.707 177.584 0.016 0.000 1.175 165 A CA 1.747 53.786 52.037 0.004 0.000 0.628 165 A CB -0.544 18.412 19.000 -0.073 0.000 0.814 165 A HN 0.631 nan 8.150 nan 0.000 0.444 166 M N -1.376 118.235 119.600 0.018 0.000 2.175 166 M HA -0.113 4.343 4.480 -0.040 0.000 0.264 166 M C 2.332 178.649 176.300 0.028 0.000 1.063 166 M CA 1.604 56.920 55.300 0.027 0.000 1.119 166 M CB -0.392 32.222 32.600 0.024 0.000 1.377 166 M HN 0.409 nan 8.290 nan 0.000 0.415 167 M N -0.168 119.449 119.600 0.029 0.000 2.132 167 M HA -0.161 4.295 4.480 -0.040 0.000 0.263 167 M C 2.035 178.353 176.300 0.029 0.000 1.065 167 M CA 1.463 56.768 55.300 0.007 0.000 1.122 167 M CB -0.335 32.228 32.600 -0.062 0.000 1.365 167 M HN 0.258 nan 8.290 nan 0.000 0.411 168 L N -0.373 120.879 121.223 0.048 0.000 2.056 168 L HA -0.192 4.124 4.340 -0.040 0.000 0.207 168 L C 2.498 179.359 176.870 -0.016 0.000 1.078 168 L CA 1.129 55.952 54.840 -0.029 0.000 0.749 168 L CB -0.641 41.366 42.059 -0.087 0.000 0.901 168 L HN 0.270 nan 8.230 nan 0.000 0.433 169 E N 0.889 121.098 120.200 0.015 0.000 2.150 169 E HA -0.234 4.092 4.350 -0.040 0.000 0.193 169 E C 2.096 178.726 176.600 0.050 0.000 0.985 169 E CA 1.102 57.523 56.400 0.035 0.000 0.814 169 E CB -0.263 29.468 29.700 0.050 0.000 0.752 169 E HN 0.409 nan 8.360 nan 0.000 0.466 170 L N -0.277 120.978 121.223 0.053 0.000 2.056 170 L HA -0.045 4.271 4.340 -0.040 0.000 0.207 170 L C 2.298 179.231 176.870 0.105 0.000 1.078 170 L CA 1.759 56.645 54.840 0.076 0.000 0.749 170 L CB -0.512 41.589 42.059 0.071 0.000 0.901 170 L HN 0.233 nan 8.230 nan 0.000 0.433 171 A N -0.123 122.754 122.820 0.094 0.000 1.933 171 A HA -0.241 4.055 4.320 -0.040 0.000 0.218 171 A C 2.487 180.163 177.584 0.154 0.000 1.175 171 A CA 1.783 53.922 52.037 0.170 0.000 0.628 171 A CB -0.648 18.349 19.000 -0.006 0.000 0.814 171 A HN 0.536 nan 8.150 nan 0.000 0.444 172 R N -0.450 120.097 120.500 0.077 0.000 2.057 172 R HA -0.038 4.279 4.340 -0.040 0.000 0.229 172 R C 2.342 178.689 176.300 0.079 0.000 1.136 172 R CA 1.357 57.498 56.100 0.070 0.000 0.952 172 R CB -0.430 29.893 30.300 0.038 0.000 0.848 172 R HN 0.406 nan 8.270 nan 0.000 0.430 173 A N 1.045 123.909 122.820 0.075 0.000 1.972 173 A HA -0.078 4.218 4.320 -0.040 0.000 0.219 173 A C 1.946 179.575 177.584 0.075 0.000 1.169 173 A CA 1.102 53.182 52.037 0.070 0.000 0.635 173 A CB -0.282 18.759 19.000 0.069 0.000 0.810 173 A HN 0.369 nan 8.150 nan 0.000 0.446 174 L N -0.710 120.570 121.223 0.094 0.000 2.628 174 L HA 0.067 4.384 4.340 -0.040 0.000 0.229 174 L C 1.527 178.454 176.870 0.095 0.000 1.137 174 L CA 0.196 55.092 54.840 0.092 0.000 0.909 174 L CB -0.209 41.913 42.059 0.105 0.000 1.137 174 L HN 0.265 nan 8.230 nan 0.000 0.470 175 D N 1.556 122.020 120.400 0.108 0.000 2.116 175 D HA -0.273 4.343 4.640 -0.040 0.000 0.193 175 D C 2.146 178.483 176.300 0.061 0.000 0.998 175 D CA 1.570 55.637 54.000 0.112 0.000 0.836 175 D CB 0.259 41.128 40.800 0.114 0.000 0.951 175 D HN 0.167 nan 8.370 nan 0.000 0.449 176 K N 0.062 120.491 120.400 0.048 0.000 2.057 176 K HA -0.161 4.136 4.320 -0.040 0.000 0.207 176 K C 2.038 178.648 176.600 0.017 0.000 1.049 176 K CA 1.186 57.490 56.287 0.028 0.000 0.931 176 K CB 0.064 32.579 32.500 0.026 0.000 0.714 176 K HN 0.030 nan 8.250 nan 0.000 0.440 177 K N 0.422 120.837 120.400 0.024 0.000 2.057 177 K HA -0.061 4.236 4.320 -0.040 0.000 0.206 177 K C 2.069 178.667 176.600 -0.004 0.000 1.050 177 K CA 1.186 57.483 56.287 0.015 0.000 0.935 177 K CB -0.042 32.475 32.500 0.029 0.000 0.715 177 K HN 0.138 nan 8.250 nan 0.000 0.439 178 L N 0.724 121.944 121.223 -0.005 0.000 2.141 178 L HA -0.149 4.167 4.340 -0.040 0.000 0.209 178 L C 2.278 179.081 176.870 -0.112 0.000 1.094 178 L CA 0.306 55.106 54.840 -0.066 0.000 0.763 178 L CB -0.361 41.659 42.059 -0.066 0.000 0.908 178 L HN 0.172 nan 8.230 nan 0.000 0.437 179 L N 0.188 121.370 121.223 -0.068 0.000 2.127 179 L HA -0.201 4.115 4.340 -0.040 0.000 0.211 179 L C 2.719 179.550 176.870 -0.064 0.000 1.089 179 L CA 2.042 56.839 54.840 -0.071 0.000 0.757 179 L CB -0.591 41.450 42.059 -0.029 0.000 0.899 179 L HN 0.356 nan 8.230 nan 0.000 0.434 180 S N -1.400 114.271 115.700 -0.047 0.000 2.474 180 S HA -0.137 4.309 4.470 -0.040 0.000 0.235 180 S C 1.853 176.420 174.600 -0.054 0.000 0.997 180 S CA 1.069 59.246 58.200 -0.039 0.000 0.949 180 S CB -0.851 62.335 63.200 -0.022 0.000 0.766 180 S HN 0.543 nan 8.310 nan 0.000 0.517 181 L N 0.574 121.750 121.223 -0.080 0.000 2.552 181 L HA 0.184 4.500 4.340 -0.040 0.000 0.227 181 L C 1.604 178.417 176.870 -0.096 0.000 1.146 181 L CA 0.337 55.121 54.840 -0.092 0.000 0.858 181 L CB -0.344 41.639 42.059 -0.126 0.000 0.969 181 L HN 0.302 nan 8.230 nan 0.000 0.451 190 D N 2.137 122.471 120.400 -0.110 0.000 2.688 190 D HA 0.265 4.882 4.640 -0.040 0.000 0.228 190 D C -0.736 175.444 176.300 -0.200 0.000 1.116 190 D CA 0.072 53.978 54.000 -0.157 0.000 1.023 190 D CB -0.045 40.642 40.800 -0.188 0.000 1.100 190 D HN 0.172 nan 8.370 nan 0.000 0.487 191 L N 0.944 122.045 121.223 -0.203 0.000 2.436 191 L HA 0.620 4.936 4.340 -0.040 0.000 0.268 191 L C -0.816 175.898 176.870 -0.260 0.000 0.974 191 L CA -0.232 54.461 54.840 -0.245 0.000 0.826 191 L CB 1.927 43.865 42.059 -0.202 0.000 1.291 191 L HN 0.026 nan 8.230 nan 0.000 0.406 192 S N 3.171 118.633 115.700 -0.397 0.000 2.998 192 S HA 0.802 5.248 4.470 -0.040 0.000 0.323 192 S C -1.818 172.728 174.600 -0.090 0.000 1.141 192 S CA -0.483 57.564 58.200 -0.256 0.000 0.873 192 S CB 0.978 64.029 63.200 -0.248 0.000 1.315 192 S HN 0.751 nan 8.310 nan 0.000 0.637 193 L N 2.042 123.303 121.223 0.065 0.000 2.362 193 L HA 0.713 5.030 4.340 -0.040 0.000 0.271 193 L C -0.800 176.220 176.870 0.250 0.000 1.002 193 L CA -0.030 54.891 54.840 0.136 0.000 0.818 193 L CB 1.736 43.841 42.059 0.077 0.000 1.298 193 L HN 0.768 nan 8.230 nan 0.000 0.420 194 Q N 3.632 123.543 119.800 0.184 0.000 2.359 194 Q HA 0.658 4.974 4.340 -0.040 0.000 0.274 194 Q C -2.103 173.918 176.000 0.034 0.000 1.074 194 Q CA -0.687 55.188 55.803 0.120 0.000 0.810 194 Q CB 1.995 30.678 28.738 -0.092 0.000 1.342 194 Q HN 0.736 nan 8.270 nan 0.000 0.427 195 L N 4.401 125.619 121.223 -0.008 0.000 2.346 195 L HA 0.629 4.945 4.340 -0.040 0.000 0.276 195 L C -0.672 175.979 176.870 -0.365 0.000 1.006 195 L CA -0.803 53.877 54.840 -0.267 0.000 0.817 195 L CB 1.708 43.563 42.059 -0.340 0.000 1.272 195 L HN 0.586 nan 8.230 nan 0.000 0.421 196 I N 2.461 122.684 120.570 -0.578 0.000 2.498 196 I HA 0.366 4.513 4.170 -0.040 0.000 0.290 196 I C -1.114 174.525 176.117 -0.797 0.000 1.032 196 I CA -0.270 60.669 61.300 -0.601 0.000 1.073 196 I CB 1.986 39.521 38.000 -0.776 0.000 1.251 196 I HN 0.357 nan 8.210 nan 0.000 0.426 197 F N 5.858 125.631 119.950 -0.295 0.000 2.347 197 F HA 0.448 4.952 4.527 -0.039 0.000 0.366 197 F C -0.199 175.688 175.800 0.145 0.000 1.107 197 F CA -0.581 57.385 58.000 -0.057 0.000 1.058 197 F CB 0.601 39.553 39.000 -0.080 0.000 1.236 197 F HN 0.173 nan 8.300 nan 0.000 0.456 198 F N 1.674 121.894 119.950 0.450 0.000 2.429 198 F HA 0.206 4.709 4.527 -0.040 0.000 0.348 198 F C 0.709 176.758 175.800 0.415 0.000 1.109 198 F CA -0.360 57.895 58.000 0.425 0.000 1.232 198 F CB 0.422 39.613 39.000 0.318 0.000 1.157 198 F HN 0.360 nan 8.300 nan 0.000 0.564 199 D N 0.667 121.415 120.400 0.580 0.000 2.332 199 D HA 0.390 5.006 4.640 -0.040 0.000 0.252 199 D C 0.810 177.330 176.300 0.366 0.000 1.050 199 D CA 0.244 54.389 54.000 0.242 0.000 0.970 199 D CB 1.481 42.483 40.800 0.337 0.000 1.141 199 D HN 0.739 nan 8.370 nan 0.000 0.485 200 G N 1.928 110.918 108.800 0.317 0.000 2.283 200 G HA2 -0.304 3.633 3.960 -0.040 0.000 0.280 200 G HA3 -0.304 3.633 3.960 -0.040 0.000 0.280 200 G C 0.903 175.955 174.900 0.253 0.000 1.029 200 G CA 0.789 46.121 45.100 0.387 0.000 0.840 200 G HN 0.596 nan 8.290 nan 0.000 0.505 201 E N -0.068 120.191 120.200 0.099 0.000 2.106 201 E HA -0.082 4.244 4.350 -0.040 0.000 0.192 201 E C 0.966 177.521 176.600 -0.075 0.000 0.984 201 E CA 0.826 57.193 56.400 -0.054 0.000 0.806 201 E CB 0.063 29.587 29.700 -0.293 0.000 0.750 201 E HN 0.684 nan 8.360 nan 0.000 0.458 202 E N 0.448 120.582 120.200 -0.109 0.000 2.373 202 E HA 0.305 4.631 4.350 -0.040 0.000 0.263 202 E C -0.388 176.182 176.600 -0.050 0.000 1.073 202 E CA -0.138 56.206 56.400 -0.095 0.000 0.894 202 E CB 1.205 30.797 29.700 -0.179 0.000 1.008 202 E HN 0.181 nan 8.360 nan 0.000 0.420 203 A N 2.047 124.859 122.820 -0.014 0.000 2.407 203 A HA 0.181 4.478 4.320 -0.040 0.000 0.248 203 A C 0.438 177.973 177.584 -0.082 0.000 1.082 203 A CA -0.210 51.846 52.037 0.033 0.000 0.785 203 A CB -0.006 19.037 19.000 0.071 0.000 1.020 203 A HN 0.621 nan 8.150 nan 0.000 0.489 204 F N 0.770 120.797 119.950 0.129 0.000 2.259 204 F HA 0.014 4.517 4.527 -0.039 0.000 0.298 204 F C 1.307 177.109 175.800 0.003 0.000 1.088 204 F CA 1.147 59.205 58.000 0.096 0.000 1.358 204 F CB -0.154 38.957 39.000 0.184 0.000 1.040 204 F HN 0.409 nan 8.300 nan 0.000 0.505 205 L N -2.215 119.072 121.223 0.107 0.000 2.666 205 L HA 0.259 4.576 4.340 -0.040 0.000 0.213 205 L C 0.243 177.029 176.870 -0.139 0.000 1.734 205 L CA -0.800 54.018 54.840 -0.037 0.000 2.979 205 L CB -0.356 41.700 42.059 -0.005 0.000 2.784 205 L HN -0.205 nan 8.230 nan 0.000 0.797 206 H N -1.347 117.758 119.070 0.059 0.000 2.525 206 H HA 0.089 4.622 4.556 -0.039 0.000 0.340 206 H C -1.210 174.210 175.328 0.153 0.000 1.168 206 H CA -0.948 55.174 56.048 0.122 0.000 1.247 206 H CB 1.292 31.147 29.762 0.156 0.000 1.568 206 H HN 0.360 nan 8.280 nan 0.000 0.536 207 W N 2.978 124.416 121.300 0.231 0.000 2.409 207 W HA 0.081 4.720 4.660 -0.035 0.000 0.338 207 W C -0.198 176.379 176.519 0.095 0.000 1.273 207 W CA 0.751 58.178 57.345 0.138 0.000 1.299 207 W CB 0.294 29.847 29.460 0.155 0.000 1.192 207 W HN 0.480 nan 8.180 nan 0.000 0.565 208 S N 4.165 119.188 115.700 -1.129 0.000 2.596 208 S HA 0.495 4.942 4.470 -0.040 0.000 0.270 208 S C -2.303 171.310 174.600 -1.645 0.000 1.155 208 S CA -1.361 56.026 58.200 -1.354 0.000 0.827 208 S CB 2.162 65.042 63.200 -0.533 0.000 1.130 208 S HN 0.273 nan 8.310 nan 0.000 0.467 209 P HA -0.079 nan 4.420 nan 0.000 0.216 209 P C 0.793 177.833 177.300 -0.434 0.000 1.150 209 P CA 1.448 64.188 63.100 -0.601 0.000 0.843 209 P CB 0.021 31.547 31.700 -0.290 0.000 0.787 210 Q N -1.777 117.787 119.800 -0.393 0.000 2.408 210 Q HA 0.062 4.379 4.340 -0.040 0.000 0.205 210 Q C 0.308 176.110 176.000 -0.329 0.000 0.919 210 Q CA 0.562 56.195 55.803 -0.284 0.000 0.932 210 Q CB -0.180 28.461 28.738 -0.163 0.000 1.058 210 Q HN 0.144 nan 8.270 nan 0.000 0.517 211 D N 0.819 120.991 120.400 -0.380 0.000 2.460 211 D HA 0.365 4.981 4.640 -0.040 0.000 0.268 211 D C -1.145 174.939 176.300 -0.358 0.000 1.153 211 D CA -0.282 53.575 54.000 -0.238 0.000 0.929 211 D CB 0.034 40.809 40.800 -0.041 0.000 1.015 211 D HN 0.080 nan 8.370 nan 0.000 0.502 212 S N 1.152 116.450 115.700 -0.671 0.000 2.735 212 S HA 0.155 4.601 4.470 -0.040 0.000 0.276 212 S C -0.224 174.079 174.600 -0.494 0.000 0.957 212 S CA -0.879 57.099 58.200 -0.369 0.000 0.933 212 S CB -0.300 62.850 63.200 -0.084 0.000 1.182 212 S HN 0.466 nan 8.310 nan 0.000 0.459 213 L N 0.325 121.424 121.223 -0.207 0.000 3.742 213 L HA -0.280 4.036 4.340 -0.040 0.000 0.431 213 L C 0.890 177.638 176.870 -0.204 0.000 1.220 213 L CA 0.693 55.428 54.840 -0.174 0.000 0.863 213 L CB -2.344 39.621 42.059 -0.157 0.000 1.751 213 L HN 0.814 nan 8.230 nan 0.000 0.922 214 Y N 0.378 120.605 120.300 -0.121 0.000 2.114 214 Y HA -0.161 4.365 4.550 -0.039 0.000 0.284 214 Y C 2.451 178.342 175.900 -0.014 0.000 1.143 214 Y CA 2.046 60.022 58.100 -0.205 0.000 1.135 214 Y CB -0.438 37.586 38.460 -0.727 0.000 0.980 214 Y HN 0.381 nan 8.280 nan 0.000 0.499 215 G N -0.837 108.154 108.800 0.319 0.000 2.402 215 G HA2 -0.239 3.697 3.960 -0.040 0.000 0.216 215 G HA3 -0.239 3.697 3.960 -0.040 0.000 0.216 215 G C 1.805 176.881 174.900 0.292 0.000 1.162 215 G CA 1.237 46.633 45.100 0.492 0.000 0.777 215 G HN 0.480 nan 8.290 nan 0.000 0.539 216 S N 0.451 116.139 115.700 -0.019 0.000 2.387 216 S HA 0.027 4.473 4.470 -0.040 0.000 0.226 216 S C 2.213 176.678 174.600 -0.224 0.000 1.026 216 S CA 0.691 58.747 58.200 -0.240 0.000 0.972 216 S CB -0.241 62.534 63.200 -0.709 0.000 0.814 216 S HN 0.390 nan 8.310 nan 0.000 0.477 217 R N 0.414 120.780 120.500 -0.224 0.000 2.081 217 R HA -0.071 4.246 4.340 -0.040 0.000 0.235 217 R C 2.577 178.708 176.300 -0.282 0.000 1.131 217 R CA 1.518 57.457 56.100 -0.268 0.000 0.960 217 R CB -0.657 29.512 30.300 -0.219 0.000 0.856 217 R HN 0.639 nan 8.270 nan 0.000 0.436 218 H N 0.769 119.605 119.070 -0.390 0.000 2.321 218 H HA -0.119 4.413 4.556 -0.040 0.000 0.300 218 H C 2.001 177.115 175.328 -0.357 0.000 1.087 218 H CA 1.575 57.298 56.048 -0.541 0.000 1.319 218 H CB 0.091 29.074 29.762 -1.299 0.000 1.379 218 H HN 0.108 nan 8.280 nan 0.000 0.501 219 L N 1.254 122.355 121.223 -0.203 0.000 2.109 219 L HA 0.021 4.338 4.340 -0.040 0.000 0.207 219 L C 2.742 179.509 176.870 -0.171 0.000 1.086 219 L CA 1.831 56.631 54.840 -0.068 0.000 0.760 219 L CB -1.072 41.213 42.059 0.378 0.000 0.910 219 L HN 0.332 nan 8.230 nan 0.000 0.437 220 A N -0.433 122.122 122.820 -0.441 0.000 1.902 220 A HA -0.123 4.173 4.320 -0.040 0.000 0.217 220 A C 2.440 179.746 177.584 -0.463 0.000 1.181 220 A CA 1.797 53.328 52.037 -0.842 0.000 0.623 220 A CB -1.087 17.053 19.000 -1.434 0.000 0.818 220 A HN 0.546 nan 8.150 nan 0.000 0.443 221 A N -0.417 122.155 122.820 -0.413 0.000 1.930 221 A HA -0.120 4.176 4.320 -0.040 0.000 0.217 221 A C 2.128 179.542 177.584 -0.283 0.000 1.175 221 A CA 1.882 53.728 52.037 -0.318 0.000 0.627 221 A CB -0.404 18.416 19.000 -0.301 0.000 0.815 221 A HN 0.553 nan 8.150 nan 0.000 0.443 222 K N -0.767 119.420 120.400 -0.356 0.000 2.025 222 K HA -0.074 4.222 4.320 -0.040 0.000 0.207 222 K C 2.061 178.569 176.600 -0.154 0.000 1.049 222 K CA 1.633 57.756 56.287 -0.274 0.000 0.933 222 K CB -0.247 32.039 32.500 -0.355 0.000 0.714 222 K HN 0.482 nan 8.250 nan 0.000 0.438 223 M N 0.108 119.632 119.600 -0.128 0.000 2.175 223 M HA -0.103 4.353 4.480 -0.040 0.000 0.264 223 M C 2.245 178.488 176.300 -0.096 0.000 1.063 223 M CA 1.459 56.720 55.300 -0.066 0.000 1.119 223 M CB -0.156 32.456 32.600 0.020 0.000 1.377 223 M HN 0.260 nan 8.290 nan 0.000 0.415 224 A N 0.005 122.740 122.820 -0.142 0.000 2.067 224 A HA -0.100 4.197 4.320 -0.040 0.000 0.219 224 A C 2.049 179.559 177.584 -0.123 0.000 1.158 224 A CA 1.807 53.749 52.037 -0.160 0.000 0.661 224 A CB -0.565 18.333 19.000 -0.170 0.000 0.801 224 A HN 0.564 nan 8.150 nan 0.000 0.452 225 S N -1.688 113.951 115.700 -0.101 0.000 2.575 225 S HA 0.241 4.687 4.470 -0.040 0.000 0.237 225 S C 0.097 174.677 174.600 -0.033 0.000 0.975 225 S CA -0.074 58.088 58.200 -0.064 0.000 0.960 225 S CB -0.122 63.035 63.200 -0.071 0.000 0.822 225 S HN 0.162 nan 8.310 nan 0.000 0.472 226 T N 4.760 119.298 114.554 -0.025 0.000 2.772 226 T HA 0.488 4.814 4.350 -0.040 0.000 0.288 226 T C -2.930 171.808 174.700 0.063 0.000 0.994 226 T CA -1.468 60.641 62.100 0.016 0.000 0.951 226 T CB 1.496 70.372 68.868 0.013 0.000 0.933 226 T HN 0.071 nan 8.240 nan 0.000 0.447 227 P HA 0.244 nan 4.420 nan 0.000 0.268 227 P C -0.797 176.629 177.300 0.210 0.000 1.205 227 P CA 0.010 63.188 63.100 0.130 0.000 0.771 227 P CB 0.372 32.130 31.700 0.097 0.000 0.858 228 H N 2.169 121.325 119.070 0.143 0.000 3.029 228 H HA 0.381 4.914 4.556 -0.039 0.000 0.358 228 H C -2.765 172.714 175.328 0.252 0.000 1.129 228 H CA -1.895 54.247 56.048 0.157 0.000 1.230 228 H CB 1.536 31.398 29.762 0.167 0.000 1.827 228 H HN 0.207 nan 8.280 nan 0.000 0.530 229 P HA 0.173 nan 4.420 nan 0.000 0.274 229 P C -2.596 174.584 177.300 -0.199 0.000 1.260 229 P CA -1.530 61.134 63.100 -0.728 0.000 0.793 229 P CB -0.211 31.129 31.700 -0.600 0.000 1.048 230 P HA -0.005 nan 4.420 nan 0.000 0.261 230 P C 1.041 178.332 177.300 -0.016 0.000 1.173 230 P CA 1.898 64.990 63.100 -0.014 0.000 0.760 230 P CB -0.455 31.241 31.700 -0.006 0.000 0.783 231 G N 1.854 110.662 108.800 0.015 0.000 2.199 231 G HA2 -0.207 3.729 3.960 -0.040 0.000 0.254 231 G HA3 -0.207 3.729 3.960 -0.040 0.000 0.254 231 G C 0.480 175.401 174.900 0.035 0.000 0.982 231 G CA -0.025 45.087 45.100 0.019 0.000 0.632 231 G HN 0.849 nan 8.290 nan 0.000 0.529 232 A N 0.008 122.859 122.820 0.052 0.000 2.483 232 A HA 0.644 4.940 4.320 -0.040 0.000 0.238 232 A C 1.376 179.013 177.584 0.088 0.000 1.070 232 A CA 1.041 53.133 52.037 0.091 0.000 0.770 232 A CB 0.187 19.282 19.000 0.157 0.000 1.008 232 A HN 0.514 nan 8.150 nan 0.000 0.497 233 R N 1.685 122.237 120.500 0.087 0.000 2.127 233 R HA 0.081 4.397 4.340 -0.040 0.000 0.217 233 R C 1.223 177.567 176.300 0.074 0.000 1.074 233 R CA 1.055 57.196 56.100 0.068 0.000 0.991 233 R CB 0.298 30.630 30.300 0.054 0.000 0.895 233 R HN 0.770 nan 8.270 nan 0.000 0.450 234 G N 0.732 109.589 108.800 0.095 0.000 4.596 234 G HA2 0.040 3.976 3.960 -0.040 0.000 0.276 234 G HA3 0.040 3.976 3.960 -0.040 0.000 0.276 234 G C -0.233 174.754 174.900 0.144 0.000 1.013 234 G CA -0.204 44.951 45.100 0.092 0.000 0.778 234 G HN 0.217 nan 8.290 nan 0.000 0.389 235 T N -1.050 113.634 114.554 0.217 0.000 2.887 235 T HA 0.741 5.068 4.350 -0.040 0.000 0.288 235 T C 0.070 174.979 174.700 0.348 0.000 1.021 235 T CA -0.207 62.128 62.100 0.391 0.000 1.000 235 T CB 2.169 71.245 68.868 0.346 0.000 1.034 235 T HN 0.475 nan 8.240 nan 0.000 0.467 236 S N 1.399 117.239 115.700 0.234 0.000 2.759 236 S HA 0.359 4.805 4.470 -0.040 0.000 0.310 236 S C 1.031 175.697 174.600 0.111 0.000 1.123 236 S CA -0.964 57.248 58.200 0.020 0.000 0.959 236 S CB 1.397 64.436 63.200 -0.269 0.000 1.172 236 S HN 0.748 nan 8.310 nan 0.000 0.539 237 Q N -0.241 119.593 119.800 0.056 0.000 2.226 237 Q HA 0.015 4.331 4.340 -0.040 0.000 0.204 237 Q C 1.806 177.808 176.000 0.003 0.000 0.975 237 Q CA 1.228 57.022 55.803 -0.015 0.000 0.866 237 Q CB -0.587 28.094 28.738 -0.095 0.000 0.915 237 Q HN 0.622 nan 8.270 nan 0.000 0.440 238 L N -0.565 120.616 121.223 -0.069 0.000 2.093 238 L HA -0.190 4.126 4.340 -0.040 0.000 0.208 238 L C 1.922 178.822 176.870 0.050 0.000 1.085 238 L CA 1.342 56.166 54.840 -0.026 0.000 0.755 238 L CB -0.562 41.438 42.059 -0.099 0.000 0.904 238 L HN 0.388 nan 8.230 nan 0.000 0.435 239 H N -0.875 118.259 119.070 0.106 0.000 2.456 239 H HA -0.092 4.440 4.556 -0.040 0.000 0.296 239 H C 2.200 177.646 175.328 0.197 0.000 1.079 239 H CA 0.602 56.682 56.048 0.053 0.000 1.322 239 H CB -0.051 29.669 29.762 -0.070 0.000 1.388 239 H HN 0.383 nan 8.280 nan 0.000 0.538 240 G N 0.251 109.336 108.800 0.474 0.000 2.650 240 G HA2 -0.062 3.874 3.960 -0.040 0.000 0.214 240 G HA3 -0.062 3.874 3.960 -0.040 0.000 0.214 240 G C 0.510 175.593 174.900 0.305 0.000 1.136 240 G CA -0.158 45.279 45.100 0.562 0.000 0.789 240 G HN 0.209 nan 8.290 nan 0.000 0.536 241 M N 1.454 121.170 119.600 0.194 0.000 2.264 241 M HA 0.200 4.656 4.480 -0.040 0.000 0.340 241 M C 0.410 176.768 176.300 0.097 0.000 1.420 241 M CA -0.346 55.017 55.300 0.105 0.000 1.254 241 M CB 1.223 33.858 32.600 0.058 0.000 1.575 241 M HN -0.094 nan 8.290 nan 0.000 0.452 242 D N 1.991 122.436 120.400 0.075 0.000 2.123 242 D HA 0.003 4.619 4.640 -0.040 0.000 0.196 242 D C -0.228 176.085 176.300 0.022 0.000 0.992 242 D CA 1.392 55.437 54.000 0.074 0.000 0.833 242 D CB 0.340 41.170 40.800 0.050 0.000 0.954 242 D HN 0.364 nan 8.370 nan 0.000 0.455 243 L N -0.712 120.456 121.223 -0.091 0.000 2.643 243 L HA 0.359 4.675 4.340 -0.040 0.000 0.257 243 L C -2.229 174.547 176.870 -0.156 0.000 0.922 243 L CA -0.866 53.902 54.840 -0.120 0.000 0.909 243 L CB 1.636 43.532 42.059 -0.273 0.000 1.424 243 L HN -0.162 nan 8.230 nan 0.000 0.422 244 L N 5.688 126.843 121.223 -0.115 0.000 2.276 244 L HA 0.679 4.995 4.340 -0.040 0.000 0.286 244 L C -1.182 175.621 176.870 -0.112 0.000 1.024 244 L CA -0.226 54.522 54.840 -0.154 0.000 0.826 244 L CB 1.449 43.389 42.059 -0.197 0.000 1.211 244 L HN 0.393 nan 8.230 nan 0.000 0.422 245 V N 6.599 126.429 119.914 -0.139 0.000 2.334 245 V HA 0.311 4.407 4.120 -0.040 0.000 0.267 245 V C -0.189 175.860 176.094 -0.075 0.000 1.040 245 V CA -0.456 61.770 62.300 -0.123 0.000 0.866 245 V CB 1.026 32.723 31.823 -0.211 0.000 1.019 245 V HN 0.630 nan 8.190 nan 0.000 0.468 246 L N 7.312 128.540 121.223 0.009 0.000 2.280 246 L HA 0.629 4.945 4.340 -0.040 0.000 0.287 246 L C -0.693 176.268 176.870 0.152 0.000 1.023 246 L CA -0.075 54.811 54.840 0.077 0.000 0.819 246 L CB 1.206 43.309 42.059 0.075 0.000 1.212 246 L HN 0.421 nan 8.230 nan 0.000 0.420 247 L N 5.264 126.547 121.223 0.100 0.000 2.289 247 L HA 0.646 4.963 4.340 -0.040 0.000 0.285 247 L C -0.342 176.628 176.870 0.166 0.000 1.049 247 L CA 0.118 55.024 54.840 0.109 0.000 0.804 247 L CB 1.262 43.345 42.059 0.040 0.000 1.195 247 L HN 0.594 nan 8.230 nan 0.000 0.428 248 D N 2.493 123.005 120.400 0.187 0.000 2.803 248 D HA 0.429 5.045 4.640 -0.040 0.000 0.218 248 D C -0.264 176.112 176.300 0.127 0.000 1.245 248 D CA -0.463 53.647 54.000 0.184 0.000 0.821 248 D CB 1.513 42.460 40.800 0.245 0.000 1.626 248 D HN 0.409 nan 8.370 nan 0.000 0.487 249 L N 1.852 123.141 121.223 0.109 0.000 3.634 249 L HA -0.219 4.097 4.340 -0.040 0.000 0.423 249 L C -0.328 176.587 176.870 0.074 0.000 1.253 249 L CA 0.490 55.374 54.840 0.074 0.000 0.885 249 L CB -1.789 40.243 42.059 -0.045 0.000 1.789 249 L HN 0.409 nan 8.230 nan 0.000 0.904 250 I N -0.284 120.343 120.570 0.094 0.000 2.460 250 I HA 0.594 4.740 4.170 -0.040 0.000 0.298 250 I C 1.234 177.385 176.117 0.057 0.000 0.989 250 I CA 0.609 61.970 61.300 0.102 0.000 1.173 250 I CB 1.652 39.742 38.000 0.149 0.000 1.338 250 I HN 0.308 nan 8.210 nan 0.000 0.456 251 G N 3.797 112.623 108.800 0.044 0.000 2.672 251 G HA2 -0.043 3.894 3.960 -0.040 0.000 0.197 251 G HA3 -0.043 3.894 3.960 -0.040 0.000 0.197 251 G C 0.111 175.047 174.900 0.061 0.000 0.995 251 G CA -0.006 45.125 45.100 0.052 0.000 0.754 251 G HN 0.839 nan 8.290 nan 0.000 0.505 252 A N 0.611 123.454 122.820 0.037 0.000 2.257 252 A HA 0.846 5.142 4.320 -0.040 0.000 0.289 252 A C -2.295 175.301 177.584 0.020 0.000 1.095 252 A CA -1.096 50.966 52.037 0.041 0.000 0.836 252 A CB 0.327 19.352 19.000 0.042 0.000 1.111 252 A HN 0.111 nan 8.150 nan 0.000 0.497 253 P HA 0.177 nan 4.420 nan 0.000 0.274 253 P C -0.679 176.635 177.300 0.023 0.000 1.231 253 P CA -0.156 62.969 63.100 0.041 0.000 0.790 253 P CB 0.235 31.963 31.700 0.047 0.000 0.951 254 N N -1.368 117.371 118.700 0.065 0.000 2.714 254 N HA -0.118 4.598 4.740 -0.040 0.000 0.252 254 N C -2.011 173.496 175.510 -0.006 0.000 1.014 254 N CA 0.421 53.512 53.050 0.070 0.000 0.735 254 N CB -1.720 36.783 38.487 0.027 0.000 0.924 254 N HN 0.438 nan 8.380 nan 0.000 0.540 255 P HA 0.137 nan 4.420 nan 0.000 0.271 255 P C -0.144 176.987 177.300 -0.281 0.000 1.218 255 P CA 0.257 63.173 63.100 -0.307 0.000 0.780 255 P CB 0.838 32.203 31.700 -0.558 0.000 0.901 256 T N -0.466 113.879 114.554 -0.349 0.000 2.847 256 T HA 0.553 4.880 4.350 -0.040 0.000 0.291 256 T C -0.580 174.009 174.700 -0.185 0.000 0.998 256 T CA -0.592 61.422 62.100 -0.144 0.000 0.967 256 T CB 0.006 68.857 68.868 -0.028 0.000 0.954 256 T HN 0.075 nan 8.240 nan 0.000 0.441 257 F N 4.879 124.874 119.950 0.075 0.000 2.405 257 F HA 0.479 4.982 4.527 -0.039 0.000 0.355 257 F C -1.972 173.886 175.800 0.097 0.000 1.121 257 F CA -2.421 55.631 58.000 0.087 0.000 1.112 257 F CB 1.484 40.555 39.000 0.119 0.000 1.126 257 F HN 0.371 nan 8.300 nan 0.000 0.481 258 P HA 0.069 nan 4.420 nan 0.000 0.279 258 P C -1.008 175.626 177.300 -1.111 0.000 1.252 258 P CA -0.692 61.705 63.100 -1.172 0.000 0.811 258 P CB 0.913 31.570 31.700 -1.739 0.000 1.035 259 N N 1.007 118.881 118.700 -1.377 0.000 2.602 259 N HA 0.137 4.854 4.740 -0.040 0.000 0.238 259 N C 0.479 175.538 175.510 -0.752 0.000 1.084 259 N CA -0.351 51.858 53.050 -1.401 0.000 0.952 259 N CB -0.360 37.210 38.487 -1.528 0.000 1.244 259 N HN 0.207 nan 8.380 nan 0.000 0.512 260 F N 1.979 121.608 119.950 -0.536 0.000 2.186 260 F HA 0.061 4.570 4.527 -0.031 0.000 0.299 260 F C 0.147 175.458 175.800 -0.815 0.000 1.090 260 F CA 0.708 58.251 58.000 -0.761 0.000 1.307 260 F CB 0.138 38.388 39.000 -1.251 0.000 1.019 260 F HN 0.311 nan 8.300 nan 0.000 0.489 261 F N -0.281 119.786 119.950 0.195 0.000 2.529 261 F HA 0.354 4.861 4.527 -0.033 0.000 0.320 261 F C -1.646 174.216 175.800 0.103 0.000 1.118 261 F CA -3.120 54.971 58.000 0.152 0.000 0.915 261 F CB 0.872 39.978 39.000 0.177 0.000 1.161 261 F HN -0.368 nan 8.300 nan 0.000 0.445 262 P HA -0.147 nan 4.420 nan 0.000 0.220 262 P C 0.708 178.111 177.300 0.171 0.000 1.148 262 P CA 1.358 64.553 63.100 0.158 0.000 0.803 262 P CB 0.130 31.898 31.700 0.113 0.000 0.782 263 N N 0.139 118.964 118.700 0.209 0.000 2.461 263 N HA -0.050 4.666 4.740 -0.040 0.000 0.188 263 N C 0.896 176.555 175.510 0.249 0.000 1.134 263 N CA 0.729 53.886 53.050 0.178 0.000 0.878 263 N CB -0.845 37.721 38.487 0.131 0.000 0.972 263 N HN 0.153 nan 8.380 nan 0.000 0.456 264 S N -3.029 112.863 115.700 0.319 0.000 2.780 264 S HA 0.525 4.972 4.470 -0.040 0.000 0.248 264 S C 1.488 176.318 174.600 0.383 0.000 1.036 264 S CA -0.090 58.367 58.200 0.430 0.000 1.061 264 S CB 0.063 63.541 63.200 0.462 0.000 1.037 264 S HN 0.310 nan 8.310 nan 0.000 0.584 265 A N 3.788 126.759 122.820 0.251 0.000 1.940 265 A HA -0.164 4.132 4.320 -0.040 0.000 0.219 265 A C 2.333 180.032 177.584 0.191 0.000 1.176 265 A CA 1.624 53.781 52.037 0.200 0.000 0.631 265 A CB -0.781 18.276 19.000 0.096 0.000 0.814 265 A HN 0.765 nan 8.150 nan 0.000 0.446 266 R N -1.832 118.696 120.500 0.047 0.000 2.148 266 R HA -0.144 4.173 4.340 -0.040 0.000 0.227 266 R C 1.800 178.022 176.300 -0.130 0.000 1.103 266 R CA 1.419 57.442 56.100 -0.128 0.000 0.983 266 R CB -0.554 29.536 30.300 -0.350 0.000 0.874 266 R HN 0.663 nan 8.270 nan 0.000 0.451 267 W N 0.182 121.651 121.300 0.281 0.000 2.523 267 W HA 0.101 4.737 4.660 -0.040 0.000 0.278 267 W C 1.943 178.638 176.519 0.293 0.000 1.236 267 W CA -0.366 57.205 57.345 0.377 0.000 1.306 267 W CB -0.247 29.502 29.460 0.480 0.000 1.101 267 W HN -0.026 nan 8.180 nan 0.000 0.577 268 F N 1.952 122.075 119.950 0.288 0.000 2.134 268 F HA -0.212 4.290 4.527 -0.041 0.000 0.299 268 F C 2.076 177.928 175.800 0.087 0.000 1.097 268 F CA 2.032 60.107 58.000 0.125 0.000 1.264 268 F CB -0.332 38.746 39.000 0.130 0.000 1.001 268 F HN -0.140 nan 8.300 nan 0.000 0.479 269 E N -0.292 120.080 120.200 0.286 0.000 2.153 269 E HA -0.210 4.116 4.350 -0.040 0.000 0.194 269 E C 2.239 178.871 176.600 0.054 0.000 0.988 269 E CA 0.718 57.211 56.400 0.154 0.000 0.811 269 E CB -0.090 29.683 29.700 0.122 0.000 0.746 269 E HN 0.250 nan 8.360 nan 0.000 0.466 270 R N 0.519 121.088 120.500 0.115 0.000 2.075 270 R HA -0.076 4.240 4.340 -0.040 0.000 0.232 270 R C 2.399 178.753 176.300 0.091 0.000 1.126 270 R CA 0.827 57.020 56.100 0.154 0.000 0.963 270 R CB -0.770 29.741 30.300 0.351 0.000 0.858 270 R HN 0.267 nan 8.270 nan 0.000 0.435 271 L N 0.940 122.127 121.223 -0.060 0.000 2.079 271 L HA -0.217 4.099 4.340 -0.040 0.000 0.210 271 L C 2.582 179.222 176.870 -0.383 0.000 1.081 271 L CA 1.424 56.002 54.840 -0.437 0.000 0.752 271 L CB -0.422 40.876 42.059 -1.268 0.000 0.896 271 L HN 0.241 nan 8.230 nan 0.000 0.433 272 Q N -0.446 119.176 119.800 -0.297 0.000 2.084 272 Q HA -0.193 4.123 4.340 -0.040 0.000 0.202 272 Q C 2.440 178.479 176.000 0.066 0.000 0.978 272 Q CA 1.580 57.361 55.803 -0.037 0.000 0.844 272 Q CB -0.242 28.515 28.738 0.031 0.000 0.898 272 Q HN 0.580 nan 8.270 nan 0.000 0.426 273 A N 0.822 123.667 122.820 0.041 0.000 1.898 273 A HA -0.136 4.160 4.320 -0.040 0.000 0.216 273 A C 2.023 179.676 177.584 0.115 0.000 1.181 273 A CA 0.938 53.020 52.037 0.074 0.000 0.620 273 A CB -0.505 18.518 19.000 0.038 0.000 0.819 273 A HN 0.270 nan 8.150 nan 0.000 0.442 274 I N -0.579 120.042 120.570 0.085 0.000 2.179 274 I HA -0.255 3.891 4.170 -0.040 0.000 0.242 274 I C 2.579 178.762 176.117 0.110 0.000 1.088 274 I CA 1.798 63.153 61.300 0.093 0.000 1.357 274 I CB -0.309 37.745 38.000 0.090 0.000 1.051 274 I HN 0.553 nan 8.210 nan 0.000 0.409 275 E N 0.492 120.766 120.200 0.124 0.000 2.085 275 E HA -0.341 3.985 4.350 -0.040 0.000 0.194 275 E C 2.158 178.851 176.600 0.154 0.000 0.994 275 E CA 1.741 58.234 56.400 0.155 0.000 0.801 275 E CB -0.128 29.742 29.700 0.285 0.000 0.743 275 E HN 0.561 nan 8.360 nan 0.000 0.453 276 H N -0.142 118.988 119.070 0.100 0.000 2.353 276 H HA -0.114 4.417 4.556 -0.041 0.000 0.300 276 H C 2.061 177.464 175.328 0.126 0.000 1.090 276 H CA 2.045 58.158 56.048 0.108 0.000 1.327 276 H CB 0.092 29.900 29.762 0.076 0.000 1.383 276 H HN 0.132 nan 8.280 nan 0.000 0.508 277 E N 0.315 120.646 120.200 0.218 0.000 2.072 277 E HA -0.090 4.236 4.350 -0.040 0.000 0.190 277 E C 2.269 178.904 176.600 0.058 0.000 0.982 277 E CA 1.082 57.565 56.400 0.139 0.000 0.803 277 E CB -0.308 29.469 29.700 0.128 0.000 0.755 277 E HN 0.573 nan 8.360 nan 0.000 0.453 278 L N 0.297 121.551 121.223 0.052 0.000 2.083 278 L HA -0.218 4.098 4.340 -0.040 0.000 0.209 278 L C 2.736 179.590 176.870 -0.028 0.000 1.083 278 L CA 1.641 56.488 54.840 0.011 0.000 0.752 278 L CB -0.713 41.353 42.059 0.011 0.000 0.899 278 L HN 0.395 nan 8.230 nan 0.000 0.433 279 H N 0.502 119.500 119.070 -0.120 0.000 2.293 279 H HA -0.170 4.365 4.556 -0.036 0.000 0.300 279 H C 1.998 177.269 175.328 -0.095 0.000 1.082 279 H CA 1.684 57.657 56.048 -0.125 0.000 1.308 279 H CB 0.299 30.005 29.762 -0.095 0.000 1.375 279 H HN 0.282 nan 8.280 nan 0.000 0.495 280 E N 0.828 120.985 120.200 -0.072 0.000 2.153 280 E HA -0.110 4.216 4.350 -0.040 0.000 0.194 280 E C 2.461 179.007 176.600 -0.089 0.000 0.988 280 E CA 0.439 56.787 56.400 -0.086 0.000 0.811 280 E CB -0.163 29.515 29.700 -0.036 0.000 0.746 280 E HN 0.542 nan 8.360 nan 0.000 0.466 281 L N -0.259 120.923 121.223 -0.068 0.000 2.599 281 L HA 0.082 4.398 4.340 -0.040 0.000 0.230 281 L C 1.199 178.025 176.870 -0.073 0.000 1.141 281 L CA 0.397 55.207 54.840 -0.049 0.000 0.877 281 L CB -0.281 41.766 42.059 -0.020 0.000 1.009 281 L HN 0.179 nan 8.230 nan 0.000 0.447 282 G N 0.485 109.205 108.800 -0.133 0.000 2.176 282 G HA2 -0.285 3.651 3.960 -0.040 0.000 0.252 282 G HA3 -0.285 3.651 3.960 -0.040 0.000 0.252 282 G C 0.561 175.411 174.900 -0.083 0.000 1.024 282 G CA 0.212 45.234 45.100 -0.131 0.000 0.755 282 G HN 0.380 nan 8.290 nan 0.000 0.507 283 L N -0.970 120.208 121.223 -0.075 0.000 2.607 283 L HA 0.430 4.747 4.340 -0.040 0.000 0.228 283 L C 1.225 178.077 176.870 -0.029 0.000 1.123 283 L CA 0.053 54.871 54.840 -0.037 0.000 0.890 283 L CB 0.012 42.060 42.059 -0.018 0.000 1.103 283 L HN 0.217 nan 8.230 nan 0.000 0.468 284 L N -0.274 120.915 121.223 -0.057 0.000 2.313 284 L HA 0.506 4.822 4.340 -0.040 0.000 0.268 284 L C -0.354 176.535 176.870 0.032 0.000 1.010 284 L CA -0.854 53.969 54.840 -0.029 0.000 0.814 284 L CB 1.794 43.749 42.059 -0.172 0.000 1.304 284 L HN -0.186 nan 8.230 nan 0.000 0.441 285 K N 0.504 120.960 120.400 0.093 0.000 2.292 285 K HA 0.286 4.582 4.320 -0.040 0.000 0.257 285 K C -1.017 175.679 176.600 0.160 0.000 0.940 285 K CA -0.267 56.081 56.287 0.102 0.000 0.811 285 K CB 0.986 33.534 32.500 0.080 0.000 1.120 285 K HN 0.473 nan 8.250 nan 0.000 0.428 286 D N 2.721 123.198 120.400 0.127 0.000 2.735 286 D HA -0.252 4.364 4.640 -0.040 0.000 0.235 286 D C -1.199 175.213 176.300 0.186 0.000 1.175 286 D CA 1.125 55.200 54.000 0.125 0.000 0.683 286 D CB -0.964 39.898 40.800 0.103 0.000 1.008 286 D HN 0.597 nan 8.370 nan 0.000 0.416 287 H N -0.567 118.555 119.070 0.088 0.000 2.771 287 H HA 0.536 5.070 4.556 -0.037 0.000 0.361 287 H C -0.829 174.578 175.328 0.132 0.000 1.108 287 H CA -0.202 55.900 56.048 0.090 0.000 1.201 287 H CB 1.755 31.592 29.762 0.125 0.000 1.681 287 H HN 0.128 nan 8.280 nan 0.000 0.534 288 S N 4.130 119.572 115.700 -0.430 0.000 2.599 288 S HA 0.348 4.794 4.470 -0.040 0.000 0.287 288 S C 1.046 175.279 174.600 -0.611 0.000 1.105 288 S CA -0.941 57.096 58.200 -0.273 0.000 0.899 288 S CB 1.639 64.751 63.200 -0.147 0.000 1.100 288 S HN 0.590 nan 8.310 nan 0.000 0.482 289 L N 0.775 121.676 121.223 -0.537 0.000 2.141 289 L HA -0.017 4.300 4.340 -0.040 0.000 0.209 289 L C 2.521 179.246 176.870 -0.241 0.000 1.094 289 L CA 1.044 55.635 54.840 -0.415 0.000 0.763 289 L CB -0.462 41.409 42.059 -0.315 0.000 0.908 289 L HN 0.728 nan 8.230 nan 0.000 0.437 290 E N 0.389 120.476 120.200 -0.188 0.000 2.153 290 E HA -0.141 4.185 4.350 -0.040 0.000 0.194 290 E C 1.736 178.243 176.600 -0.155 0.000 0.988 290 E CA 1.295 57.617 56.400 -0.130 0.000 0.811 290 E CB -0.160 29.482 29.700 -0.096 0.000 0.746 290 E HN 0.461 nan 8.360 nan 0.000 0.466 291 G N 2.055 110.717 108.800 -0.229 0.000 3.702 291 G HA2 0.052 3.988 3.960 -0.040 0.000 0.288 291 G HA3 0.052 3.988 3.960 -0.040 0.000 0.288 291 G C 0.429 175.114 174.900 -0.357 0.000 1.193 291 G CA -0.545 44.418 45.100 -0.228 0.000 0.952 291 G HN 0.069 nan 8.290 nan 0.000 0.544 292 R N -1.273 119.023 120.500 -0.340 0.000 2.774 292 R HA 0.169 4.486 4.340 -0.040 0.000 0.269 292 R C 0.124 176.307 176.300 -0.193 0.000 1.068 292 R CA -0.178 55.700 56.100 -0.369 0.000 1.180 292 R CB 0.480 30.706 30.300 -0.122 0.000 1.077 292 R HN 0.108 nan 8.270 nan 0.000 0.513 293 Y N -0.097 120.232 120.300 0.049 0.000 2.397 293 Y HA 0.165 4.690 4.550 -0.041 0.000 0.292 293 Y C 0.422 176.182 175.900 -0.233 0.000 1.115 293 Y CA -0.001 58.023 58.100 -0.128 0.000 1.208 293 Y CB 0.028 38.358 38.460 -0.217 0.000 1.046 293 Y HN 0.332 nan 8.280 nan 0.000 0.552 294 F N 2.154 122.320 119.950 0.359 0.000 2.293 294 F HA 0.373 4.876 4.527 -0.040 0.000 0.370 294 F C 0.189 176.186 175.800 0.328 0.000 1.090 294 F CA -1.232 56.922 58.000 0.258 0.000 1.133 294 F CB 0.220 39.097 39.000 -0.204 0.000 1.360 294 F HN -0.073 nan 8.300 nan 0.000 0.489 295 Q N 1.107 121.254 119.800 0.578 0.000 2.180 295 Q HA 0.362 4.678 4.340 -0.040 0.000 0.241 295 Q C -0.592 175.731 176.000 0.539 0.000 0.970 295 Q CA -1.183 54.887 55.803 0.445 0.000 0.919 295 Q CB 1.169 30.061 28.738 0.256 0.000 1.222 295 Q HN 0.405 nan 8.270 nan 0.000 0.482 296 N N 1.537 120.442 118.700 0.342 0.000 2.508 296 N HA 0.248 4.965 4.740 -0.040 0.000 0.253 296 N C -1.439 174.234 175.510 0.272 0.000 1.145 296 N CA -0.075 53.133 53.050 0.264 0.000 0.973 296 N CB -0.077 38.509 38.487 0.165 0.000 1.305 296 N HN 0.434 nan 8.380 nan 0.000 0.506 297 Y N -1.013 119.260 120.300 -0.045 0.000 2.457 297 Y HA 0.465 5.000 4.550 -0.026 0.000 0.322 297 Y C -1.109 174.659 175.900 -0.220 0.000 1.218 297 Y CA -1.513 56.525 58.100 -0.103 0.000 1.116 297 Y CB 0.064 38.484 38.460 -0.066 0.000 1.335 297 Y HN 0.284 nan 8.280 nan 0.000 0.452 298 S N 2.410 117.924 115.700 -0.310 0.000 2.758 298 S HA 0.766 5.212 4.470 -0.040 0.000 0.292 298 S C -1.590 172.783 174.600 -0.378 0.000 1.131 298 S CA -0.707 57.225 58.200 -0.447 0.000 0.997 298 S CB 2.279 65.330 63.200 -0.247 0.000 1.111 298 S HN 1.122 nan 8.310 nan 0.000 0.552 299 Y N -0.354 119.658 120.300 -0.481 0.000 2.301 299 Y HA 0.530 5.055 4.550 -0.041 0.000 0.325 299 Y C 0.567 176.403 175.900 -0.108 0.000 1.103 299 Y CA -0.628 57.294 58.100 -0.298 0.000 1.182 299 Y CB 0.875 39.068 38.460 -0.446 0.000 1.139 299 Y HN 0.796 nan 8.280 nan 0.000 0.443 300 G N 2.924 111.627 108.800 -0.162 0.000 2.572 300 G HA2 0.137 4.074 3.960 -0.040 0.000 0.216 300 G HA3 0.137 4.074 3.960 -0.040 0.000 0.216 300 G C 0.760 175.652 174.900 -0.013 0.000 1.133 300 G CA 0.386 45.451 45.100 -0.058 0.000 0.791 300 G HN 0.896 nan 8.290 nan 0.000 0.538 301 G N -0.625 108.066 108.800 -0.181 0.000 2.651 301 G HA2 0.393 4.330 3.960 -0.040 0.000 0.260 301 G HA3 0.393 4.330 3.960 -0.040 0.000 0.260 301 G C -0.656 174.431 174.900 0.312 0.000 1.216 301 G CA -0.307 44.792 45.100 -0.001 0.000 0.913 301 G HN 0.136 nan 8.290 nan 0.000 0.535 302 V N 0.566 120.608 119.914 0.213 0.000 2.472 302 V HA 0.375 4.471 4.120 -0.040 0.000 0.290 302 V C 0.143 176.334 176.094 0.162 0.000 1.037 302 V CA -0.340 62.078 62.300 0.196 0.000 0.908 302 V CB 1.366 33.245 31.823 0.094 0.000 0.985 302 V HN 0.468 nan 8.190 nan 0.000 0.454 303 I N 4.217 124.878 120.570 0.150 0.000 2.378 303 I HA 0.326 4.472 4.170 -0.040 0.000 0.291 303 I C -0.187 176.026 176.117 0.159 0.000 0.992 303 I CA -0.696 60.669 61.300 0.109 0.000 1.154 303 I CB 1.772 39.792 38.000 0.033 0.000 1.315 303 I HN 0.496 nan 8.210 nan 0.000 0.448 304 Q N 5.269 125.075 119.800 0.010 0.000 2.293 304 Q HA 0.273 4.590 4.340 -0.040 0.000 0.263 304 Q C -0.865 175.214 176.000 0.132 0.000 1.002 304 Q CA 0.459 56.245 55.803 -0.027 0.000 0.910 304 Q CB 1.378 29.915 28.738 -0.335 0.000 1.185 304 Q HN 0.507 nan 8.270 nan 0.000 0.401 305 D N 0.316 120.800 120.400 0.141 0.000 2.713 305 D HA 0.094 4.711 4.640 -0.040 0.000 0.306 305 D C -0.292 176.027 176.300 0.032 0.000 1.299 305 D CA -0.465 53.646 54.000 0.185 0.000 0.823 305 D CB 1.025 42.050 40.800 0.375 0.000 1.353 305 D HN 0.168 nan 8.370 nan 0.000 0.447 306 D N -0.682 119.726 120.400 0.013 0.000 2.311 306 D HA -0.154 4.462 4.640 -0.040 0.000 0.212 306 D C 1.574 177.808 176.300 -0.111 0.000 0.972 306 D CA 0.912 54.786 54.000 -0.210 0.000 0.887 306 D CB -0.090 40.453 40.800 -0.428 0.000 0.915 306 D HN 0.457 nan 8.370 nan 0.000 0.497 307 H N -0.077 118.891 119.070 -0.170 0.000 2.502 307 H HA 0.002 4.534 4.556 -0.039 0.000 0.283 307 H C 2.071 177.386 175.328 -0.022 0.000 1.015 307 H CA 0.083 56.071 56.048 -0.100 0.000 1.298 307 H CB -0.328 29.251 29.762 -0.306 0.000 1.411 307 H HN 0.068 nan 8.280 nan 0.000 0.556 308 I N 2.180 122.263 120.570 -0.812 0.000 2.151 308 I HA -0.163 3.983 4.170 -0.040 0.000 0.243 308 I C -0.504 175.441 176.117 -0.287 0.000 1.080 308 I CA 1.172 62.130 61.300 -0.571 0.000 1.339 308 I CB -2.052 35.697 38.000 -0.418 0.000 1.039 308 I HN 0.265 nan 8.210 nan 0.000 0.409 309 P HA -0.113 nan 4.420 nan 0.000 0.223 309 P C 1.784 178.828 177.300 -0.426 0.000 1.151 309 P CA 1.413 64.300 63.100 -0.355 0.000 0.787 309 P CB -0.136 31.283 31.700 -0.468 0.000 0.788 310 F N -0.923 118.925 119.950 -0.171 0.000 2.179 310 F HA 0.026 4.529 4.527 -0.040 0.000 0.292 310 F C 2.310 178.031 175.800 -0.130 0.000 1.089 310 F CA 0.448 58.377 58.000 -0.118 0.000 1.295 310 F CB -1.335 37.622 39.000 -0.073 0.000 1.041 310 F HN -0.219 nan 8.300 nan 0.000 0.487 311 L N 0.805 122.031 121.223 0.004 0.000 2.042 311 L HA -0.161 4.156 4.340 -0.040 0.000 0.210 311 L C 2.160 178.969 176.870 -0.103 0.000 1.076 311 L CA 1.840 56.614 54.840 -0.111 0.000 0.749 311 L CB -0.472 41.453 42.059 -0.223 0.000 0.893 311 L HN 0.007 nan 8.230 nan 0.000 0.432 312 R N -0.748 119.683 120.500 -0.116 0.000 2.339 312 R HA 0.030 4.347 4.340 -0.040 0.000 0.199 312 R C 1.288 177.539 176.300 -0.083 0.000 1.018 312 R CA 0.409 56.452 56.100 -0.095 0.000 1.036 312 R CB -0.131 30.107 30.300 -0.104 0.000 0.899 312 R HN 0.405 nan 8.270 nan 0.000 0.473 313 R N -0.447 120.004 120.500 -0.083 0.000 2.509 313 R HA 0.137 4.453 4.340 -0.040 0.000 0.300 313 R C 0.492 176.785 176.300 -0.012 0.000 0.985 313 R CA 0.407 56.468 56.100 -0.064 0.000 1.092 313 R CB 1.249 31.482 30.300 -0.111 0.000 1.237 313 R HN 0.292 nan 8.270 nan 0.000 0.546 314 G N 0.919 109.713 108.800 -0.009 0.000 2.132 314 G HA2 -0.232 3.704 3.960 -0.040 0.000 0.234 314 G HA3 -0.232 3.704 3.960 -0.040 0.000 0.234 314 G C 0.060 174.981 174.900 0.035 0.000 0.989 314 G CA -0.168 44.940 45.100 0.012 0.000 0.676 314 G HN 0.119 nan 8.290 nan 0.000 0.522 315 V N 1.590 121.531 119.914 0.045 0.000 2.498 315 V HA 0.425 4.521 4.120 -0.040 0.000 0.279 315 V C -1.461 174.644 176.094 0.018 0.000 1.048 315 V CA -1.410 60.931 62.300 0.069 0.000 0.967 315 V CB 1.452 33.361 31.823 0.144 0.000 0.988 315 V HN 0.130 nan 8.190 nan 0.000 0.473 316 P HA 0.247 nan 4.420 nan 0.000 0.271 316 P C -0.903 176.407 177.300 0.017 0.000 1.216 316 P CA 0.048 63.172 63.100 0.040 0.000 0.771 316 P CB 0.715 32.487 31.700 0.120 0.000 0.864 317 V N 4.563 124.471 119.914 -0.011 0.000 2.656 317 V HA 0.360 4.456 4.120 -0.040 0.000 0.307 317 V C -0.422 175.817 176.094 0.242 0.000 1.051 317 V CA -0.672 61.645 62.300 0.028 0.000 0.893 317 V CB 2.032 33.792 31.823 -0.105 0.000 0.999 317 V HN 0.312 nan 8.190 nan 0.000 0.426 318 L N 4.381 125.725 121.223 0.203 0.000 2.295 318 L HA 0.486 4.802 4.340 -0.040 0.000 0.281 318 L C -0.301 176.730 176.870 0.268 0.000 1.018 318 L CA 0.024 55.032 54.840 0.280 0.000 0.841 318 L CB 0.708 42.843 42.059 0.127 0.000 1.218 318 L HN 0.760 nan 8.230 nan 0.000 0.424 319 H N 6.118 125.338 119.070 0.251 0.000 2.741 319 H HA 0.329 4.862 4.556 -0.038 0.000 0.282 319 H C -0.591 174.883 175.328 0.243 0.000 1.122 319 H CA -0.707 55.392 56.048 0.086 0.000 1.293 319 H CB 0.726 30.331 29.762 -0.262 0.000 1.415 319 H HN 0.584 nan 8.280 nan 0.000 0.472 320 L N 8.223 129.606 121.223 0.266 0.000 2.423 320 L HA 0.249 4.565 4.340 -0.040 0.000 0.249 320 L C -0.261 176.806 176.870 0.329 0.000 1.276 320 L CA 0.105 55.046 54.840 0.169 0.000 1.199 320 L CB -0.323 41.671 42.059 -0.108 0.000 1.407 320 L HN 0.571 nan 8.230 nan 0.000 0.410 321 I N 3.267 124.022 120.570 0.308 0.000 2.498 321 I HA 0.540 4.686 4.170 -0.040 0.000 0.290 321 I C -2.311 173.920 176.117 0.189 0.000 1.032 321 I CA -2.188 59.181 61.300 0.116 0.000 1.073 321 I CB 3.230 40.986 38.000 -0.407 0.000 1.251 321 I HN 0.111 nan 8.210 nan 0.000 0.426 322 P HA 0.184 nan 4.420 nan 0.000 0.276 322 P C -1.314 175.972 177.300 -0.022 0.000 1.244 322 P CA -0.436 62.471 63.100 -0.323 0.000 0.801 322 P CB 1.447 32.828 31.700 -0.531 0.000 1.006 323 S N 1.328 116.991 115.700 -0.062 0.000 2.736 323 S HA 0.504 4.951 4.470 -0.040 0.000 0.285 323 S C -2.709 171.890 174.600 -0.001 0.000 1.163 323 S CA -1.615 56.564 58.200 -0.034 0.000 1.025 323 S CB 0.711 63.864 63.200 -0.078 0.000 1.030 323 S HN 0.255 nan 8.310 nan 0.000 0.486 324 P HA 0.299 nan 4.420 nan 0.000 0.272 324 P C -0.387 176.905 177.300 -0.014 0.000 1.240 324 P CA -0.449 62.572 63.100 -0.131 0.000 0.791 324 P CB 0.276 31.899 31.700 -0.128 0.000 0.978 325 F N -0.340 119.477 119.950 -0.222 0.000 2.485 325 F HA 0.256 4.762 4.527 -0.036 0.000 0.327 325 F C -1.337 174.406 175.800 -0.095 0.000 1.203 325 F CA -2.290 55.578 58.000 -0.220 0.000 1.295 325 F CB -2.034 36.677 39.000 -0.482 0.000 1.191 325 F HN 0.175 nan 8.300 nan 0.000 0.588 326 P HA -0.003 nan 4.420 nan 0.000 0.266 326 P C 0.478 177.896 177.300 0.196 0.000 1.193 326 P CA 0.330 63.522 63.100 0.153 0.000 0.770 326 P CB 0.434 32.236 31.700 0.170 0.000 0.836 327 E N 1.176 121.457 120.200 0.136 0.000 2.204 327 E HA -0.141 4.185 4.350 -0.040 0.000 0.195 327 E C 1.398 178.112 176.600 0.190 0.000 0.990 327 E CA 1.245 57.727 56.400 0.137 0.000 0.821 327 E CB -0.204 29.548 29.700 0.087 0.000 0.750 327 E HN 0.376 nan 8.360 nan 0.000 0.477 328 V N -1.715 118.316 119.914 0.195 0.000 3.573 328 V HA -0.002 4.094 4.120 -0.040 0.000 0.270 328 V C 0.532 176.806 176.094 0.300 0.000 1.221 328 V CA -0.402 62.019 62.300 0.202 0.000 1.163 328 V CB -1.385 30.529 31.823 0.152 0.000 0.847 328 V HN 0.244 nan 8.190 nan 0.000 0.468 329 W N 2.864 124.254 121.300 0.149 0.000 2.476 329 W HA 0.067 4.707 4.660 -0.033 0.000 0.338 329 W C 1.048 177.724 176.519 0.261 0.000 1.328 329 W CA 1.210 58.658 57.345 0.173 0.000 1.300 329 W CB -0.893 28.638 29.460 0.118 0.000 1.252 329 W HN 0.607 nan 8.180 nan 0.000 0.568 330 H N 2.506 121.384 119.070 -0.320 0.000 2.791 330 H HA -0.216 4.317 4.556 -0.038 0.000 0.302 330 H C -0.033 175.086 175.328 -0.349 0.000 1.198 330 H CA 0.777 56.507 56.048 -0.531 0.000 1.145 330 H CB -1.305 27.816 29.762 -1.068 0.000 1.385 330 H HN 0.360 nan 8.280 nan 0.000 0.409 331 T N 0.127 114.710 114.554 0.049 0.000 2.916 331 T HA 0.216 4.542 4.350 -0.040 0.000 0.292 331 T C 1.327 176.092 174.700 0.108 0.000 1.055 331 T CA -0.890 61.183 62.100 -0.044 0.000 1.009 331 T CB 1.455 70.357 68.868 0.057 0.000 1.118 331 T HN 0.105 nan 8.240 nan 0.000 0.497 332 M N 1.127 120.713 119.600 -0.023 0.000 2.539 332 M HA -0.013 4.443 4.480 -0.040 0.000 0.261 332 M C 0.792 177.129 176.300 0.061 0.000 1.069 332 M CA 1.098 56.442 55.300 0.073 0.000 1.081 332 M CB -0.682 31.951 32.600 0.055 0.000 1.412 332 M HN 0.495 nan 8.290 nan 0.000 0.482 333 D N 0.285 120.722 120.400 0.062 0.000 2.349 333 D HA -0.048 4.569 4.640 -0.040 0.000 0.224 333 D C 0.258 176.591 176.300 0.056 0.000 1.029 333 D CA 0.445 54.480 54.000 0.058 0.000 0.879 333 D CB -0.131 40.708 40.800 0.065 0.000 0.906 333 D HN 0.246 nan 8.370 nan 0.000 0.528 334 D N 1.574 122.009 120.400 0.057 0.000 2.551 334 D HA 0.021 4.637 4.640 -0.040 0.000 0.223 334 D C -0.184 176.056 176.300 -0.100 0.000 1.144 334 D CA -0.256 53.757 54.000 0.020 0.000 1.025 334 D CB -0.497 40.345 40.800 0.071 0.000 1.085 334 D HN 0.093 nan 8.370 nan 0.000 0.506 335 N N -0.233 118.443 118.700 -0.040 0.000 3.038 335 N HA 0.158 4.874 4.740 -0.040 0.000 0.307 335 N C 0.843 176.353 175.510 -0.001 0.000 1.441 335 N CA -0.762 52.256 53.050 -0.053 0.000 0.772 335 N CB 0.570 39.041 38.487 -0.028 0.000 1.651 335 N HN -0.000 nan 8.380 nan 0.000 0.593 336 E N -0.351 119.858 120.200 0.015 0.000 2.077 336 E HA -0.279 4.048 4.350 -0.040 0.000 0.193 336 E C 1.162 177.864 176.600 0.170 0.000 0.989 336 E CA 1.272 57.733 56.400 0.101 0.000 0.800 336 E CB -0.007 29.767 29.700 0.124 0.000 0.746 336 E HN 0.742 nan 8.360 nan 0.000 0.452 337 E N 0.265 120.530 120.200 0.109 0.000 2.160 337 E HA -0.216 4.111 4.350 -0.040 0.000 0.195 337 E C 1.090 177.748 176.600 0.096 0.000 0.991 337 E CA 1.490 57.947 56.400 0.096 0.000 0.810 337 E CB -0.084 29.653 29.700 0.062 0.000 0.742 337 E HN 0.308 nan 8.360 nan 0.000 0.466 338 N N -0.238 118.517 118.700 0.091 0.000 2.398 338 N HA 0.130 4.847 4.740 -0.040 0.000 0.188 338 N C -0.388 175.187 175.510 0.109 0.000 1.122 338 N CA -0.370 52.732 53.050 0.087 0.000 0.866 338 N CB 0.339 38.870 38.487 0.072 0.000 0.970 338 N HN 0.075 nan 8.380 nan 0.000 0.462 339 L N 0.375 121.693 121.223 0.159 0.000 2.436 339 L HA 0.151 4.468 4.340 -0.040 0.000 0.265 339 L C 0.196 177.197 176.870 0.217 0.000 1.168 339 L CA -0.194 54.772 54.840 0.211 0.000 0.815 339 L CB 0.532 42.789 42.059 0.330 0.000 1.109 339 L HN 0.082 nan 8.230 nan 0.000 0.462 340 D N 1.918 122.433 120.400 0.191 0.000 2.454 340 D HA 0.043 4.660 4.640 -0.040 0.000 0.225 340 D C 0.723 177.130 176.300 0.178 0.000 1.081 340 D CA -0.185 53.899 54.000 0.140 0.000 0.864 340 D CB 1.220 42.080 40.800 0.101 0.000 1.040 340 D HN 0.621 nan 8.370 nan 0.000 0.517 341 E N 2.076 122.346 120.200 0.116 0.000 2.058 341 E HA -0.240 4.086 4.350 -0.040 0.000 0.194 341 E C 1.478 178.146 176.600 0.114 0.000 0.997 341 E CA 1.698 58.143 56.400 0.076 0.000 0.801 341 E CB 0.274 29.820 29.700 -0.257 0.000 0.746 341 E HN 0.481 nan 8.360 nan 0.000 0.450 342 S N -0.642 115.107 115.700 0.081 0.000 2.402 342 S HA -0.109 4.337 4.470 -0.040 0.000 0.229 342 S C 2.052 176.750 174.600 0.163 0.000 1.021 342 S CA 1.464 59.730 58.200 0.111 0.000 0.974 342 S CB -0.482 62.781 63.200 0.104 0.000 0.800 342 S HN 0.206 nan 8.310 nan 0.000 0.484 343 T N 2.768 117.418 114.554 0.160 0.000 2.777 343 T HA 0.154 4.481 4.350 -0.040 0.000 0.266 343 T C 1.701 176.447 174.700 0.077 0.000 1.040 343 T CA 1.423 63.603 62.100 0.133 0.000 1.141 343 T CB -0.449 68.444 68.868 0.042 0.000 0.868 343 T HN 0.420 nan 8.240 nan 0.000 0.444 344 I N 1.205 121.847 120.570 0.121 0.000 2.226 344 I HA -0.155 3.991 4.170 -0.040 0.000 0.245 344 I C 2.501 178.704 176.117 0.142 0.000 1.100 344 I CA 1.254 62.632 61.300 0.131 0.000 1.374 344 I CB -0.369 37.752 38.000 0.202 0.000 1.057 344 I HN 0.160 nan 8.210 nan 0.000 0.413 345 D N 1.225 121.723 120.400 0.163 0.000 2.104 345 D HA -0.206 4.410 4.640 -0.040 0.000 0.194 345 D C 1.913 178.294 176.300 0.135 0.000 0.994 345 D CA 1.558 55.642 54.000 0.141 0.000 0.830 345 D CB -0.136 40.739 40.800 0.123 0.000 0.959 345 D HN 0.164 nan 8.370 nan 0.000 0.452 346 N N -0.123 118.676 118.700 0.165 0.000 2.069 346 N HA -0.119 4.597 4.740 -0.040 0.000 0.191 346 N C 2.032 177.667 175.510 0.208 0.000 1.031 346 N CA 0.622 53.791 53.050 0.199 0.000 0.852 346 N CB -0.462 38.234 38.487 0.349 0.000 1.018 346 N HN 0.311 nan 8.380 nan 0.000 0.423 347 L N 0.797 122.126 121.223 0.177 0.000 2.141 347 L HA -0.101 4.215 4.340 -0.040 0.000 0.209 347 L C 1.820 178.762 176.870 0.120 0.000 1.094 347 L CA 0.706 55.637 54.840 0.152 0.000 0.763 347 L CB -0.349 41.751 42.059 0.068 0.000 0.908 347 L HN 0.127 nan 8.230 nan 0.000 0.437 348 N N 0.465 119.229 118.700 0.107 0.000 2.084 348 N HA -0.168 4.548 4.740 -0.040 0.000 0.190 348 N C 1.759 177.326 175.510 0.096 0.000 1.030 348 N CA 1.274 54.379 53.050 0.092 0.000 0.849 348 N CB -0.086 38.458 38.487 0.094 0.000 1.012 348 N HN 0.332 nan 8.380 nan 0.000 0.423 349 K N 0.512 120.973 120.400 0.102 0.000 2.026 349 K HA -0.015 4.281 4.320 -0.040 0.000 0.208 349 K C 2.130 178.792 176.600 0.103 0.000 1.048 349 K CA 0.866 57.209 56.287 0.093 0.000 0.929 349 K CB -0.161 32.388 32.500 0.082 0.000 0.713 349 K HN 0.152 nan 8.250 nan 0.000 0.439 350 I N 0.893 121.537 120.570 0.124 0.000 2.226 350 I HA -0.275 3.872 4.170 -0.040 0.000 0.245 350 I C 2.340 178.528 176.117 0.118 0.000 1.100 350 I CA 0.769 62.145 61.300 0.127 0.000 1.374 350 I CB -0.164 37.946 38.000 0.183 0.000 1.057 350 I HN 0.104 nan 8.210 nan 0.000 0.413 351 L N 0.392 121.672 121.223 0.095 0.000 2.056 351 L HA -0.213 4.103 4.340 -0.040 0.000 0.207 351 L C 2.480 179.438 176.870 0.146 0.000 1.078 351 L CA 1.804 56.694 54.840 0.082 0.000 0.749 351 L CB -0.558 41.518 42.059 0.028 0.000 0.901 351 L HN 0.211 nan 8.230 nan 0.000 0.433 352 Q N -1.319 118.552 119.800 0.118 0.000 2.084 352 Q HA -0.173 4.144 4.340 -0.040 0.000 0.202 352 Q C 2.194 178.269 176.000 0.124 0.000 0.978 352 Q CA 1.852 57.724 55.803 0.115 0.000 0.844 352 Q CB -0.240 28.554 28.738 0.093 0.000 0.898 352 Q HN 0.440 nan 8.270 nan 0.000 0.426 353 V N 0.538 120.525 119.914 0.122 0.000 2.343 353 V HA -0.256 3.841 4.120 -0.040 0.000 0.247 353 V C 1.885 178.055 176.094 0.126 0.000 1.051 353 V CA 1.810 64.173 62.300 0.106 0.000 1.036 353 V CB -0.596 31.285 31.823 0.096 0.000 0.654 353 V HN 0.341 nan 8.190 nan 0.000 0.451 354 F N 0.564 120.540 119.950 0.043 0.000 2.126 354 F HA -0.221 4.283 4.527 -0.039 0.000 0.299 354 F C 2.204 178.058 175.800 0.090 0.000 1.096 354 F CA 2.020 60.056 58.000 0.061 0.000 1.255 354 F CB -0.207 38.791 39.000 -0.003 0.000 0.997 354 F HN -0.034 nan 8.300 nan 0.000 0.479 355 V N 0.598 120.659 119.914 0.244 0.000 2.358 355 V HA -0.283 3.814 4.120 -0.040 0.000 0.246 355 V C 2.403 178.555 176.094 0.096 0.000 1.047 355 V CA 1.830 64.230 62.300 0.166 0.000 1.035 355 V CB -0.616 31.306 31.823 0.165 0.000 0.658 355 V HN 0.370 nan 8.190 nan 0.000 0.452 356 L N -0.365 120.908 121.223 0.083 0.000 2.046 356 L HA -0.179 4.137 4.340 -0.040 0.000 0.208 356 L C 2.591 179.495 176.870 0.057 0.000 1.077 356 L CA 1.691 56.572 54.840 0.069 0.000 0.747 356 L CB -0.651 41.441 42.059 0.056 0.000 0.896 356 L HN 0.383 nan 8.230 nan 0.000 0.432 357 E N -0.782 119.425 120.200 0.012 0.000 2.110 357 E HA -0.264 4.062 4.350 -0.040 0.000 0.193 357 E C 2.040 178.662 176.600 0.038 0.000 0.988 357 E CA 1.385 57.774 56.400 -0.018 0.000 0.804 357 E CB -0.164 29.502 29.700 -0.057 0.000 0.745 357 E HN 0.449 nan 8.360 nan 0.000 0.458 358 Y N 1.015 121.234 120.300 -0.135 0.000 2.200 358 Y HA -0.127 4.399 4.550 -0.040 0.000 0.290 358 Y C 1.894 177.903 175.900 0.182 0.000 1.137 358 Y CA 1.229 59.285 58.100 -0.073 0.000 1.163 358 Y CB 0.134 38.340 38.460 -0.423 0.000 0.988 358 Y HN -0.061 nan 8.280 nan 0.000 0.518 359 L N -0.877 120.504 121.223 0.263 0.000 2.599 359 L HA -0.042 4.274 4.340 -0.040 0.000 0.230 359 L C -0.061 176.936 176.870 0.211 0.000 1.141 359 L CA 0.451 55.397 54.840 0.177 0.000 0.877 359 L CB -0.528 41.596 42.059 0.109 0.000 1.009 359 L HN 0.314 nan 8.230 nan 0.000 0.447 360 H N -0.887 118.197 119.070 0.024 0.000 2.819 360 H HA -0.110 4.422 4.556 -0.040 0.000 0.315 360 H C -0.339 174.990 175.328 0.001 0.000 1.242 360 H CA 0.308 56.356 56.048 0.000 0.000 1.157 360 H CB -2.023 27.741 29.762 0.003 0.000 1.451 360 H HN 0.205 nan 8.280 nan 0.000 0.430 361 L N 0.000 121.283 121.223 0.101 0.000 2.949 361 L HA 0.000 4.316 4.340 -0.040 0.000 0.249 361 L CA 0.000 54.874 54.840 0.056 0.000 0.813 361 L CB 0.000 42.088 42.059 0.049 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502