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 2ja7_1_C DATA FIRST_RESID 2 DATA SEQUENCE SEEGPQVKIR EASKDNVDFI LSNVDLAMAN SLRRVMIAEI PTLAIDSVEV DATA SEQUENCE ETNTTVLADE FIAHRLGLIP LQSMDIEQLE YSRDCFCEDH CDKCSVVLTL DATA SEQUENCE QAFGESESTT NVYSKDLVIV SNLMGRNIGH PIIQDKEGNG VLICKLRKGQ DATA SEQUENCE ELKLTCVAKK GIAKEHAKWG PAAAIEFEYD PWNKLKHTDY WYEQDSAKEW DATA SEQUENCE PQSKNCEYED PPNEGDPFDY KAQADTFYMN VESVGSIPVD QVVVRGIDTL DATA SEQUENCE QKKVASILLA LTQMDQD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.597 174.600 -0.005 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.003 0.000 0.593 3 E N 1.222 121.422 120.200 0.000 0.000 2.349 3 E HA 0.763 5.113 4.350 -0.000 0.000 0.262 3 E C -0.253 176.347 176.600 -0.000 0.000 1.088 3 E CA -0.202 56.199 56.400 0.001 0.000 0.899 3 E CB 0.684 30.385 29.700 0.002 0.000 1.044 3 E HN 0.498 nan 8.360 nan 0.000 0.420 4 E N -1.078 119.122 120.200 0.001 0.000 1.872 4 E HA 0.174 4.523 4.350 -0.000 0.000 0.238 4 E C -0.401 176.201 176.600 0.003 0.000 1.762 4 E CA -0.220 56.181 56.400 0.001 0.000 1.053 4 E CB -0.221 29.478 29.700 -0.002 0.000 1.469 4 E HN 0.510 nan 8.360 nan 0.000 0.556 5 G N 0.830 109.632 108.800 0.003 0.000 2.518 5 G HA2 0.254 4.214 3.960 -0.000 0.000 0.284 5 G HA3 0.254 4.214 3.960 -0.000 0.000 0.284 5 G C -2.163 172.742 174.900 0.008 0.000 1.362 5 G CA -0.320 44.784 45.100 0.007 0.000 1.065 5 G HN 0.390 nan 8.290 nan 0.000 0.561 6 P HA -0.152 nan 4.420 nan 0.000 0.258 6 P C -0.489 176.817 177.300 0.012 0.000 1.102 6 P CA 1.263 64.376 63.100 0.022 0.000 0.757 6 P CB 0.059 31.772 31.700 0.022 0.000 0.681 7 Q N 0.832 120.642 119.800 0.017 0.000 2.359 7 Q HA 0.662 5.002 4.340 -0.000 0.000 0.275 7 Q C -0.273 175.733 176.000 0.011 0.000 1.082 7 Q CA -1.259 54.548 55.803 0.005 0.000 0.849 7 Q CB 2.266 31.008 28.738 0.007 0.000 1.377 7 Q HN 0.187 nan 8.270 nan 0.000 0.452 8 V N 0.343 120.251 119.914 -0.010 0.000 3.113 8 V HA 0.521 4.641 4.120 -0.000 0.000 0.316 8 V C -0.656 175.449 176.094 0.019 0.000 1.125 8 V CA -0.873 61.423 62.300 -0.007 0.000 1.026 8 V CB 2.000 33.749 31.823 -0.125 0.000 1.080 8 V HN 0.705 nan 8.190 nan 0.000 0.444 9 K N 1.624 122.059 120.400 0.060 0.000 3.306 9 K HA 0.437 4.757 4.320 -0.000 0.000 0.169 9 K C -0.893 175.772 176.600 0.109 0.000 1.110 9 K CA -0.338 55.993 56.287 0.074 0.000 0.783 9 K CB 0.843 33.396 32.500 0.088 0.000 0.958 9 K HN 0.568 nan 8.250 nan 0.000 0.581 10 I N 1.820 122.447 120.570 0.095 0.000 3.114 10 I HA -0.272 3.898 4.170 -0.000 0.000 0.320 10 I C 1.303 177.496 176.117 0.127 0.000 1.230 10 I CA 0.826 62.210 61.300 0.140 0.000 1.440 10 I CB -0.089 37.959 38.000 0.079 0.000 1.334 10 I HN 0.346 nan 8.210 nan 0.000 0.532 11 R N 5.002 125.582 120.500 0.133 0.000 0.889 11 R HA 0.238 4.578 4.340 -0.000 0.000 0.066 11 R C 0.133 176.491 176.300 0.097 0.000 0.815 11 R CA -0.692 55.472 56.100 0.105 0.000 2.116 11 R CB 0.091 30.423 30.300 0.053 0.000 0.734 11 R HN 0.567 nan 8.270 nan 0.000 0.766 12 E N 0.066 120.315 120.200 0.081 0.000 2.436 12 E HA 0.210 4.560 4.350 -0.000 0.000 0.262 12 E C -0.928 175.718 176.600 0.077 0.000 1.063 12 E CA 0.134 56.576 56.400 0.071 0.000 0.944 12 E CB 0.623 30.358 29.700 0.057 0.000 0.950 12 E HN 0.459 nan 8.360 nan 0.000 0.444 13 A N 1.629 124.488 122.820 0.066 0.000 2.540 13 A HA 0.557 4.877 4.320 -0.000 0.000 0.297 13 A C -0.633 176.982 177.584 0.052 0.000 1.056 13 A CA -0.441 51.636 52.037 0.068 0.000 0.700 13 A CB 1.535 20.576 19.000 0.068 0.000 1.280 13 A HN 0.591 nan 8.150 nan 0.000 0.398 14 S N 1.155 116.886 115.700 0.051 0.000 3.359 14 S HA 0.529 4.999 4.470 -0.000 0.000 0.323 14 S C 0.733 175.355 174.600 0.037 0.000 1.143 14 S CA 0.134 58.358 58.200 0.039 0.000 0.989 14 S CB 0.901 64.122 63.200 0.036 0.000 1.375 14 S HN 0.808 nan 8.310 nan 0.000 0.728 15 K N -0.086 120.333 120.400 0.030 0.000 2.356 15 K HA 0.168 4.488 4.320 -0.000 0.000 0.195 15 K C -0.426 176.193 176.600 0.031 0.000 1.037 15 K CA 0.736 57.039 56.287 0.027 0.000 1.014 15 K CB 0.014 32.526 32.500 0.020 0.000 0.815 15 K HN 0.541 nan 8.250 nan 0.000 0.507 16 D N 0.435 120.855 120.400 0.034 0.000 2.673 16 D HA 0.187 4.827 4.640 -0.000 0.000 0.278 16 D C -0.897 175.429 176.300 0.043 0.000 1.393 16 D CA -0.118 53.904 54.000 0.035 0.000 0.805 16 D CB 0.538 41.355 40.800 0.028 0.000 1.110 16 D HN 0.072 nan 8.370 nan 0.000 0.476 17 N N -0.180 118.551 118.700 0.052 0.000 2.935 17 N HA 0.166 4.906 4.740 -0.000 0.000 0.248 17 N C -1.147 174.416 175.510 0.088 0.000 1.276 17 N CA -0.319 52.768 53.050 0.063 0.000 0.906 17 N CB 2.785 41.301 38.487 0.049 0.000 1.564 17 N HN -0.282 nan 8.380 nan 0.000 0.500 18 V N 0.889 120.877 119.914 0.123 0.000 2.637 18 V HA 0.058 4.178 4.120 -0.000 0.000 0.296 18 V C -0.363 175.886 176.094 0.257 0.000 1.118 18 V CA -0.598 61.823 62.300 0.202 0.000 1.230 18 V CB 0.597 32.576 31.823 0.260 0.000 1.360 18 V HN 0.602 nan 8.190 nan 0.000 0.620 19 D N 3.027 123.496 120.400 0.115 0.000 2.586 19 D HA 0.141 4.781 4.640 -0.000 0.000 0.234 19 D C -0.364 176.012 176.300 0.126 0.000 1.132 19 D CA 0.857 54.871 54.000 0.025 0.000 0.860 19 D CB 0.368 41.175 40.800 0.012 0.000 1.159 19 D HN 0.386 nan 8.370 nan 0.000 0.490 20 F N 1.470 121.422 119.950 0.002 0.000 2.779 20 F HA 0.568 5.095 4.527 -0.000 0.000 0.316 20 F C -1.474 174.304 175.800 -0.037 0.000 1.164 20 F CA -1.325 56.668 58.000 -0.011 0.000 0.924 20 F CB 0.842 39.843 39.000 0.001 0.000 1.348 20 F HN 0.080 nan 8.300 nan 0.000 0.467 21 I N 2.802 123.566 120.570 0.323 0.000 2.382 21 I HA 0.400 4.570 4.170 -0.000 0.000 0.286 21 I C -1.319 174.938 176.117 0.232 0.000 1.002 21 I CA -0.685 60.682 61.300 0.112 0.000 1.135 21 I CB 1.774 39.764 38.000 -0.017 0.000 1.288 21 I HN 0.551 nan 8.210 nan 0.000 0.448 22 L N 7.268 128.625 121.223 0.225 0.000 2.275 22 L HA 0.475 4.815 4.340 -0.000 0.000 0.288 22 L C -0.000 176.954 176.870 0.140 0.000 1.046 22 L CA 0.236 55.220 54.840 0.240 0.000 0.805 22 L CB 1.068 43.332 42.059 0.342 0.000 1.193 22 L HN 0.706 nan 8.230 nan 0.000 0.426 23 S N 2.403 118.158 115.700 0.091 0.000 2.570 23 S HA 0.522 4.992 4.470 -0.000 0.000 0.286 23 S C -0.247 174.389 174.600 0.060 0.000 1.099 23 S CA -0.792 57.433 58.200 0.042 0.000 0.913 23 S CB 1.557 64.749 63.200 -0.013 0.000 1.085 23 S HN 0.710 nan 8.310 nan 0.000 0.480 24 N N -0.650 118.078 118.700 0.048 0.000 2.753 24 N HA -0.155 4.585 4.740 -0.000 0.000 0.252 24 N C -0.535 175.022 175.510 0.079 0.000 1.071 24 N CA 0.875 53.954 53.050 0.048 0.000 0.690 24 N CB -1.764 36.738 38.487 0.026 0.000 0.906 24 N HN 1.615 nan 8.380 nan 0.000 0.552 25 V N -2.879 117.122 119.914 0.144 0.000 3.206 25 V HA 0.758 4.878 4.120 -0.000 0.000 0.305 25 V C -0.281 175.905 176.094 0.154 0.000 1.257 25 V CA -1.063 61.308 62.300 0.119 0.000 1.057 25 V CB 1.953 33.826 31.823 0.083 0.000 1.075 25 V HN 0.154 nan 8.190 nan 0.000 0.443 26 D N 1.064 121.504 120.400 0.066 0.000 2.255 26 D HA 0.463 5.103 4.640 -0.000 0.000 0.249 26 D C 0.845 177.147 176.300 0.003 0.000 1.078 26 D CA -0.453 53.586 54.000 0.065 0.000 0.896 26 D CB 1.697 42.514 40.800 0.028 0.000 1.194 26 D HN 0.652 nan 8.370 nan 0.000 0.429 27 L N 3.051 124.323 121.223 0.082 0.000 2.021 27 L HA -0.239 4.101 4.340 -0.000 0.000 0.215 27 L C 1.964 178.761 176.870 -0.121 0.000 1.074 27 L CA 2.224 57.032 54.840 -0.053 0.000 0.760 27 L CB -1.001 41.107 42.059 0.081 0.000 0.889 27 L HN 0.566 nan 8.230 nan 0.000 0.433 28 A N -0.328 122.468 122.820 -0.039 0.000 1.882 28 A HA -0.420 3.900 4.320 -0.000 0.000 0.220 28 A C 2.483 180.019 177.584 -0.079 0.000 1.253 28 A CA 3.202 55.213 52.037 -0.043 0.000 0.664 28 A CB -1.096 17.892 19.000 -0.019 0.000 0.838 28 A HN 0.670 nan 8.150 nan 0.000 0.460 29 M N -0.490 119.061 119.600 -0.081 0.000 2.108 29 M HA -0.215 4.265 4.480 -0.000 0.000 0.257 29 M C 2.164 178.393 176.300 -0.118 0.000 1.071 29 M CA 2.265 57.516 55.300 -0.082 0.000 1.093 29 M CB -0.319 32.243 32.600 -0.063 0.000 1.345 29 M HN 0.489 nan 8.290 nan 0.000 0.403 30 A N 0.354 123.024 122.820 -0.249 0.000 1.851 30 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 30 A C 1.879 179.459 177.584 -0.005 0.000 1.195 30 A CA 2.398 54.286 52.037 -0.248 0.000 0.622 30 A CB -1.354 17.153 19.000 -0.821 0.000 0.831 30 A HN 0.706 nan 8.150 nan 0.000 0.444 31 N N -0.162 118.488 118.700 -0.082 0.000 2.025 31 N HA -0.144 4.596 4.740 -0.000 0.000 0.194 31 N C 1.871 177.298 175.510 -0.139 0.000 1.044 31 N CA 2.150 55.050 53.050 -0.250 0.000 0.851 31 N CB -0.339 37.978 38.487 -0.283 0.000 1.036 31 N HN 0.365 nan 8.380 nan 0.000 0.422 32 S N 0.312 115.956 115.700 -0.094 0.000 2.390 32 S HA -0.233 4.237 4.470 -0.000 0.000 0.234 32 S C 1.739 176.316 174.600 -0.039 0.000 1.063 32 S CA 1.534 59.699 58.200 -0.059 0.000 1.108 32 S CB -0.812 62.362 63.200 -0.044 0.000 0.975 32 S HN 0.422 nan 8.310 nan 0.000 0.442 33 L N 2.342 123.551 121.223 -0.023 0.000 1.961 33 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 33 L C 2.313 179.193 176.870 0.016 0.000 1.072 33 L CA 2.251 57.098 54.840 0.012 0.000 0.749 33 L CB -1.229 40.855 42.059 0.042 0.000 0.889 33 L HN 0.293 nan 8.230 nan 0.000 0.432 34 R N -0.343 120.165 120.500 0.014 0.000 2.227 34 R HA -0.323 4.017 4.340 -0.000 0.000 0.246 34 R C 2.305 178.590 176.300 -0.025 0.000 1.119 34 R CA 3.024 59.119 56.100 -0.007 0.000 0.930 34 R CB -0.448 29.754 30.300 -0.164 0.000 0.912 34 R HN 0.507 nan 8.270 nan 0.000 0.435 35 R N -0.123 120.342 120.500 -0.060 0.000 2.082 35 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 35 R C 2.446 178.743 176.300 -0.005 0.000 1.136 35 R CA 1.965 58.042 56.100 -0.039 0.000 0.935 35 R CB -0.933 29.337 30.300 -0.050 0.000 0.842 35 R HN 0.164 nan 8.270 nan 0.000 0.430 36 V N 2.075 121.988 119.914 -0.002 0.000 2.277 36 V HA -0.351 3.769 4.120 -0.000 0.000 0.253 36 V C 2.534 178.645 176.094 0.028 0.000 1.067 36 V CA 2.283 64.590 62.300 0.012 0.000 1.047 36 V CB -0.630 31.200 31.823 0.011 0.000 0.649 36 V HN 0.343 nan 8.190 nan 0.000 0.447 37 M N -0.815 118.806 119.600 0.035 0.000 2.065 37 M HA -0.171 4.309 4.480 -0.000 0.000 0.259 37 M C 2.222 178.552 176.300 0.050 0.000 1.069 37 M CA 2.138 57.468 55.300 0.050 0.000 1.110 37 M CB -0.637 32.003 32.600 0.067 0.000 1.328 37 M HN 0.271 nan 8.290 nan 0.000 0.405 38 I N 0.168 120.762 120.570 0.041 0.000 2.091 38 I HA -0.299 3.871 4.170 -0.000 0.000 0.239 38 I C 2.424 178.574 176.117 0.056 0.000 1.061 38 I CA 1.828 63.153 61.300 0.042 0.000 1.317 38 I CB -0.566 37.449 38.000 0.025 0.000 1.031 38 I HN 0.330 nan 8.210 nan 0.000 0.401 39 A N -0.697 122.153 122.820 0.051 0.000 2.192 39 A HA 0.120 4.440 4.320 -0.000 0.000 0.208 39 A C 1.672 179.297 177.584 0.068 0.000 1.220 39 A CA -0.079 51.999 52.037 0.068 0.000 0.900 39 A CB 0.057 19.091 19.000 0.057 0.000 0.937 39 A HN 0.380 nan 8.150 nan 0.000 0.487 40 E N -0.262 119.968 120.200 0.050 0.000 2.476 40 E HA 0.264 4.614 4.350 -0.000 0.000 0.196 40 E C -0.604 176.024 176.600 0.048 0.000 1.029 40 E CA -0.169 56.257 56.400 0.043 0.000 0.896 40 E CB 0.458 30.174 29.700 0.026 0.000 1.012 40 E HN 0.506 nan 8.360 nan 0.000 0.475 41 I N 3.607 124.210 120.570 0.055 0.000 2.322 41 I HA 0.133 4.303 4.170 -0.000 0.000 0.292 41 I C -2.283 173.865 176.117 0.052 0.000 1.060 41 I CA -2.314 59.017 61.300 0.051 0.000 1.309 41 I CB 0.597 38.628 38.000 0.051 0.000 1.415 41 I HN -0.289 nan 8.210 nan 0.000 0.492 42 P HA 0.024 nan 4.420 nan 0.000 0.261 42 P C -0.529 176.764 177.300 -0.011 0.000 1.173 42 P CA 0.520 63.604 63.100 -0.026 0.000 0.760 42 P CB 0.584 32.248 31.700 -0.060 0.000 0.783 43 T N 2.026 116.582 114.554 0.003 0.000 2.654 43 T HA 0.643 4.993 4.350 -0.000 0.000 0.289 43 T C -0.970 173.807 174.700 0.129 0.000 1.062 43 T CA -0.590 61.568 62.100 0.096 0.000 1.041 43 T CB 0.785 69.779 68.868 0.210 0.000 1.417 43 T HN 0.264 nan 8.240 nan 0.000 0.510 44 L N 0.203 121.539 121.223 0.187 0.000 2.371 44 L HA 0.918 5.258 4.340 -0.000 0.000 0.262 44 L C -1.583 175.414 176.870 0.212 0.000 1.006 44 L CA -0.478 54.482 54.840 0.199 0.000 0.818 44 L CB 1.637 43.741 42.059 0.075 0.000 1.354 44 L HN 0.976 nan 8.230 nan 0.000 0.415 45 A N 3.671 126.623 122.820 0.219 0.000 2.583 45 A HA 0.499 4.819 4.320 -0.000 0.000 0.292 45 A C -1.324 176.260 177.584 0.000 0.000 1.045 45 A CA -0.673 51.357 52.037 -0.011 0.000 0.672 45 A CB 0.655 19.450 19.000 -0.342 0.000 1.283 45 A HN 0.642 nan 8.150 nan 0.000 0.419 46 I N 1.181 121.701 120.570 -0.083 0.000 2.587 46 I HA 0.106 4.276 4.170 -0.000 0.000 0.284 46 I C 0.398 176.474 176.117 -0.068 0.000 1.134 46 I CA 0.855 62.121 61.300 -0.057 0.000 1.410 46 I CB 0.593 38.548 38.000 -0.074 0.000 1.392 46 I HN 0.786 nan 8.210 nan 0.000 0.545 47 D N 3.710 124.119 120.400 0.016 0.000 2.563 47 D HA 0.154 4.794 4.640 -0.000 0.000 0.237 47 D C -0.414 175.912 176.300 0.042 0.000 1.282 47 D CA 0.061 54.100 54.000 0.064 0.000 0.816 47 D CB 0.602 41.560 40.800 0.264 0.000 1.066 47 D HN 0.360 nan 8.370 nan 0.000 0.501 48 S N -0.013 115.687 115.700 0.001 0.000 2.550 48 S HA 0.348 4.818 4.470 -0.000 0.000 0.274 48 S C -1.583 173.008 174.600 -0.015 0.000 1.110 48 S CA -0.612 57.583 58.200 -0.008 0.000 1.013 48 S CB 0.594 63.771 63.200 -0.039 0.000 1.152 48 S HN -0.062 nan 8.310 nan 0.000 0.450 49 V N 4.472 124.385 119.914 -0.003 0.000 2.513 49 V HA 0.557 4.677 4.120 -0.000 0.000 0.299 49 V C 0.405 176.501 176.094 0.003 0.000 1.035 49 V CA -0.544 61.754 62.300 -0.003 0.000 0.889 49 V CB 1.832 33.656 31.823 0.002 0.000 0.988 49 V HN 0.903 nan 8.190 nan 0.000 0.440 50 E N 2.306 122.507 120.200 0.002 0.000 3.105 50 E HA 0.273 4.623 4.350 -0.000 0.000 0.219 50 E C -0.539 176.062 176.600 0.003 0.000 1.064 50 E CA -0.319 56.084 56.400 0.006 0.000 1.342 50 E CB 1.117 30.825 29.700 0.012 0.000 1.295 50 E HN 0.616 nan 8.360 nan 0.000 0.438 51 V N 2.264 122.178 119.914 0.000 0.000 2.890 51 V HA -0.240 3.880 4.120 -0.000 0.000 0.294 51 V C 1.466 177.555 176.094 -0.008 0.000 1.165 51 V CA 1.352 63.648 62.300 -0.005 0.000 1.302 51 V CB -0.006 31.816 31.823 -0.002 0.000 0.820 51 V HN 0.594 nan 8.190 nan 0.000 0.468 52 E N 3.142 123.333 120.200 -0.015 0.000 2.110 52 E HA 0.041 4.391 4.350 -0.000 0.000 0.193 52 E C 0.355 176.939 176.600 -0.028 0.000 0.950 52 E CA 0.982 57.372 56.400 -0.017 0.000 0.840 52 E CB 0.637 30.326 29.700 -0.018 0.000 0.809 52 E HN 0.778 nan 8.360 nan 0.000 0.465 53 T N 0.339 114.868 114.554 -0.041 0.000 2.993 53 T HA 0.399 4.748 4.350 -0.000 0.000 0.312 53 T C -1.411 173.251 174.700 -0.063 0.000 1.115 53 T CA -0.856 61.211 62.100 -0.056 0.000 1.027 53 T CB 1.582 70.403 68.868 -0.079 0.000 1.116 53 T HN 0.150 nan 8.240 nan 0.000 0.464 54 N N 0.193 118.859 118.700 -0.058 0.000 2.406 54 N HA 0.479 5.219 4.740 -0.000 0.000 0.283 54 N C -0.397 175.083 175.510 -0.051 0.000 1.074 54 N CA -0.610 52.407 53.050 -0.055 0.000 0.916 54 N CB 1.734 40.201 38.487 -0.034 0.000 1.639 54 N HN 0.437 nan 8.380 nan 0.000 0.485 55 T N 0.242 114.761 114.554 -0.057 0.000 3.087 55 T HA 0.173 4.523 4.350 -0.000 0.000 0.283 55 T C 0.168 174.848 174.700 -0.033 0.000 0.956 55 T CA -0.013 62.061 62.100 -0.044 0.000 0.894 55 T CB -0.072 68.763 68.868 -0.054 0.000 1.160 55 T HN 0.589 nan 8.240 nan 0.000 0.532 56 T N 1.804 116.334 114.554 -0.039 0.000 2.589 56 T HA 0.127 4.477 4.350 -0.000 0.000 0.342 56 T C 1.759 176.444 174.700 -0.025 0.000 1.044 56 T CA -0.243 61.833 62.100 -0.040 0.000 1.020 56 T CB 0.546 69.376 68.868 -0.062 0.000 1.070 56 T HN -0.027 nan 8.240 nan 0.000 0.524 57 V N -0.588 119.308 119.914 -0.030 0.000 3.354 57 V HA 0.135 4.255 4.120 -0.000 0.000 0.258 57 V C 0.801 176.903 176.094 0.013 0.000 1.159 57 V CA 0.351 62.648 62.300 -0.006 0.000 1.125 57 V CB -0.603 31.215 31.823 -0.009 0.000 0.774 57 V HN 0.535 nan 8.190 nan 0.000 0.464 58 L N 1.675 122.876 121.223 -0.038 0.000 2.331 58 L HA 0.548 4.888 4.340 -0.000 0.000 0.278 58 L C 0.584 177.498 176.870 0.074 0.000 1.106 58 L CA 0.370 55.187 54.840 -0.038 0.000 0.824 58 L CB 0.730 42.605 42.059 -0.307 0.000 1.142 58 L HN 0.260 nan 8.230 nan 0.000 0.443 59 A N 3.038 125.992 122.820 0.223 0.000 2.351 59 A HA 0.199 4.519 4.320 -0.000 0.000 0.257 59 A C 1.160 178.830 177.584 0.144 0.000 1.087 59 A CA -0.470 51.657 52.037 0.149 0.000 0.798 59 A CB 0.273 19.353 19.000 0.134 0.000 1.033 59 A HN 0.873 nan 8.150 nan 0.000 0.488 60 D N 1.290 121.737 120.400 0.078 0.000 2.355 60 D HA -0.276 4.364 4.640 -0.000 0.000 0.192 60 D C 1.624 177.980 176.300 0.093 0.000 1.014 60 D CA 2.141 56.178 54.000 0.061 0.000 0.862 60 D CB -0.223 40.599 40.800 0.037 0.000 0.986 60 D HN 0.873 nan 8.370 nan 0.000 0.456 61 E N 0.891 121.146 120.200 0.091 0.000 2.331 61 E HA -0.192 4.158 4.350 -0.000 0.000 0.199 61 E C 2.124 178.837 176.600 0.187 0.000 1.008 61 E CA 0.600 57.058 56.400 0.097 0.000 0.843 61 E CB -0.922 28.803 29.700 0.042 0.000 0.761 61 E HN 0.528 nan 8.360 nan 0.000 0.507 62 F N 1.331 121.296 119.950 0.026 0.000 2.039 62 F HA -0.111 4.416 4.527 -0.000 0.000 0.294 62 F C 2.468 178.298 175.800 0.051 0.000 1.130 62 F CA 0.865 58.893 58.000 0.046 0.000 1.189 62 F CB -0.016 38.997 39.000 0.021 0.000 0.983 62 F HN -0.136 nan 8.300 nan 0.000 0.471 63 I N 0.807 121.485 120.570 0.180 0.000 2.151 63 I HA -0.399 3.771 4.170 -0.000 0.000 0.243 63 I C 2.769 178.919 176.117 0.057 0.000 1.080 63 I CA 1.287 62.590 61.300 0.005 0.000 1.339 63 I CB -1.005 36.972 38.000 -0.038 0.000 1.039 63 I HN 0.270 nan 8.210 nan 0.000 0.409 64 A N 0.041 122.916 122.820 0.091 0.000 1.927 64 A HA -0.342 3.978 4.320 -0.000 0.000 0.220 64 A C 2.321 179.970 177.584 0.108 0.000 1.185 64 A CA 2.346 54.428 52.037 0.076 0.000 0.639 64 A CB -1.357 17.690 19.000 0.079 0.000 0.820 64 A HN 0.638 nan 8.150 nan 0.000 0.451 65 H N -0.416 118.693 119.070 0.065 0.000 2.326 65 H HA -0.096 4.460 4.556 -0.000 0.000 0.301 65 H C 2.373 177.707 175.328 0.010 0.000 1.081 65 H CA 1.430 57.506 56.048 0.048 0.000 1.334 65 H CB -0.032 29.790 29.762 0.100 0.000 1.385 65 H HN 0.498 nan 8.280 nan 0.000 0.504 66 R N 0.493 120.938 120.500 -0.090 0.000 2.083 66 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 66 R C 2.720 178.906 176.300 -0.190 0.000 1.137 66 R CA 1.382 57.350 56.100 -0.219 0.000 0.951 66 R CB -0.558 29.664 30.300 -0.129 0.000 0.851 66 R HN 0.352 nan 8.270 nan 0.000 0.434 67 L N 0.488 121.642 121.223 -0.114 0.000 2.137 67 L HA -0.183 4.157 4.340 -0.000 0.000 0.213 67 L C 2.594 179.379 176.870 -0.141 0.000 1.085 67 L CA 1.525 56.303 54.840 -0.103 0.000 0.760 67 L CB -1.040 40.981 42.059 -0.064 0.000 0.893 67 L HN 0.421 nan 8.230 nan 0.000 0.434 68 G N 0.182 108.875 108.800 -0.179 0.000 2.404 68 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.215 68 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.215 68 G C 1.477 176.186 174.900 -0.319 0.000 1.174 68 G CA 0.433 45.375 45.100 -0.263 0.000 0.780 68 G HN 0.179 nan 8.290 nan 0.000 0.537 69 L N 0.960 121.990 121.223 -0.321 0.000 2.141 69 L HA 0.153 4.493 4.340 -0.000 0.000 0.209 69 L C 1.469 178.226 176.870 -0.187 0.000 1.094 69 L CA 0.315 54.988 54.840 -0.278 0.000 0.763 69 L CB -0.441 41.447 42.059 -0.285 0.000 0.908 69 L HN 0.139 nan 8.230 nan 0.000 0.437 70 I N 3.553 124.027 120.570 -0.160 0.000 2.948 70 I HA -0.050 4.120 4.170 -0.000 0.000 0.284 70 I C -1.591 174.474 176.117 -0.087 0.000 1.181 70 I CA -1.106 60.133 61.300 -0.101 0.000 1.372 70 I CB -0.324 37.626 38.000 -0.083 0.000 1.443 70 I HN 0.050 nan 8.210 nan 0.000 0.554 71 P HA 0.054 nan 4.420 nan 0.000 0.265 71 P C -0.821 176.470 177.300 -0.016 0.000 1.187 71 P CA 0.271 63.346 63.100 -0.042 0.000 0.766 71 P CB 0.945 32.632 31.700 -0.022 0.000 0.820 72 L N 1.363 122.584 121.223 -0.004 0.000 2.323 72 L HA 0.401 4.741 4.340 -0.000 0.000 0.265 72 L C 0.549 177.443 176.870 0.040 0.000 1.012 72 L CA -1.240 53.611 54.840 0.018 0.000 0.820 72 L CB 1.578 43.640 42.059 0.004 0.000 1.334 72 L HN 0.277 nan 8.230 nan 0.000 0.427 73 Q N 1.132 120.971 119.800 0.065 0.000 2.361 73 Q HA 0.263 4.603 4.340 -0.000 0.000 0.276 73 Q C -0.528 175.504 176.000 0.053 0.000 1.022 73 Q CA 0.385 56.233 55.803 0.075 0.000 0.898 73 Q CB 0.826 29.646 28.738 0.137 0.000 1.246 73 Q HN 0.580 nan 8.270 nan 0.000 0.410 74 S N 2.920 118.647 115.700 0.046 0.000 2.584 74 S HA 0.173 4.643 4.470 -0.000 0.000 0.189 74 S C 0.230 174.845 174.600 0.025 0.000 0.869 74 S CA -0.471 57.749 58.200 0.033 0.000 1.097 74 S CB -0.524 62.699 63.200 0.039 0.000 1.677 74 S HN 0.770 nan 8.310 nan 0.000 0.460 75 M N 1.386 121.003 119.600 0.028 0.000 2.325 75 M HA 0.152 4.632 4.480 -0.000 0.000 0.265 75 M C 0.283 176.591 176.300 0.014 0.000 1.094 75 M CA 1.444 56.757 55.300 0.022 0.000 1.161 75 M CB 0.193 32.808 32.600 0.024 0.000 1.358 75 M HN 0.232 nan 8.290 nan 0.000 0.446 76 D N 0.907 121.316 120.400 0.014 0.000 2.319 76 D HA 0.007 4.647 4.640 -0.000 0.000 0.230 76 D C 1.702 177.998 176.300 -0.007 0.000 1.094 76 D CA 0.131 54.135 54.000 0.007 0.000 0.856 76 D CB 0.107 40.914 40.800 0.013 0.000 0.915 76 D HN 0.320 nan 8.370 nan 0.000 0.517 77 I N 1.619 122.181 120.570 -0.014 0.000 2.181 77 I HA -0.292 3.878 4.170 -0.000 0.000 0.247 77 I C 1.701 177.781 176.117 -0.061 0.000 1.081 77 I CA 1.453 62.726 61.300 -0.045 0.000 1.340 77 I CB -0.574 37.395 38.000 -0.051 0.000 1.036 77 I HN 0.127 nan 8.210 nan 0.000 0.417 78 E N 0.394 120.572 120.200 -0.036 0.000 2.526 78 E HA -0.201 4.149 4.350 -0.000 0.000 0.206 78 E C 0.754 177.345 176.600 -0.016 0.000 1.139 78 E CA 0.236 56.621 56.400 -0.026 0.000 0.913 78 E CB -0.264 29.432 29.700 -0.006 0.000 0.868 78 E HN 0.689 nan 8.360 nan 0.000 0.564 79 Q N 0.077 119.865 119.800 -0.021 0.000 2.248 79 Q HA 0.261 4.601 4.340 -0.000 0.000 0.324 79 Q C -0.610 175.384 176.000 -0.011 0.000 0.867 79 Q CA -0.271 55.528 55.803 -0.007 0.000 1.101 79 Q CB 0.263 29.002 28.738 0.002 0.000 1.328 79 Q HN 0.025 nan 8.270 nan 0.000 0.408 80 L N 0.799 122.002 121.223 -0.033 0.000 2.457 80 L HA 0.393 4.733 4.340 -0.000 0.000 0.259 80 L C -0.730 176.106 176.870 -0.057 0.000 1.377 80 L CA -0.020 54.800 54.840 -0.035 0.000 0.887 80 L CB 1.227 43.257 42.059 -0.048 0.000 1.085 80 L HN 0.233 nan 8.230 nan 0.000 0.509 81 E N 1.945 122.146 120.200 0.001 0.000 2.812 81 E HA -0.152 4.198 4.350 -0.000 0.000 0.276 81 E C -0.872 175.755 176.600 0.044 0.000 0.946 81 E CA 0.926 57.355 56.400 0.050 0.000 0.971 81 E CB 0.254 30.009 29.700 0.093 0.000 0.960 81 E HN 0.386 nan 8.360 nan 0.000 0.479 82 Y N 1.846 122.128 120.300 -0.030 0.000 2.544 82 Y HA -0.104 4.446 4.550 -0.000 0.000 0.330 82 Y C 1.760 177.637 175.900 -0.039 0.000 1.136 82 Y CA 0.350 58.417 58.100 -0.055 0.000 1.417 82 Y CB 0.579 38.987 38.460 -0.086 0.000 1.229 82 Y HN 0.524 nan 8.280 nan 0.000 0.532 83 S N 2.880 118.651 115.700 0.118 0.000 2.407 83 S HA -0.390 4.080 4.470 -0.000 0.000 0.244 83 S C 1.861 176.489 174.600 0.047 0.000 1.077 83 S CA 2.196 60.444 58.200 0.081 0.000 1.159 83 S CB -0.484 62.758 63.200 0.071 0.000 1.045 83 S HN 0.837 nan 8.310 nan 0.000 0.438 84 R N 1.501 122.021 120.500 0.034 0.000 2.417 84 R HA -0.073 4.267 4.340 -0.000 0.000 0.220 84 R C 0.459 176.711 176.300 -0.079 0.000 1.128 84 R CA 1.705 57.786 56.100 -0.032 0.000 1.048 84 R CB -0.417 29.846 30.300 -0.062 0.000 0.835 84 R HN 0.345 nan 8.270 nan 0.000 0.483 85 D N -0.670 119.701 120.400 -0.048 0.000 2.489 85 D HA 0.036 4.676 4.640 -0.000 0.000 0.231 85 D C -0.198 176.012 176.300 -0.149 0.000 1.114 85 D CA -0.094 53.837 54.000 -0.115 0.000 0.842 85 D CB 0.219 41.002 40.800 -0.029 0.000 1.133 85 D HN 0.209 nan 8.370 nan 0.000 0.506 86 C N 2.031 121.315 119.300 -0.027 0.000 2.566 86 C HA 0.163 4.623 4.460 -0.000 0.000 0.393 86 C C 1.539 176.556 174.990 0.044 0.000 1.309 86 C CA -0.439 58.624 59.018 0.075 0.000 1.801 86 C CB -1.738 26.066 27.740 0.106 0.000 2.493 86 C HN 0.117 nan 8.230 nan 0.000 0.575 87 F N 3.974 123.937 119.950 0.021 0.000 2.608 87 F HA 0.009 4.536 4.527 -0.000 0.000 0.293 87 F C 1.865 177.673 175.800 0.013 0.000 1.163 87 F CA 0.290 58.299 58.000 0.015 0.000 1.488 87 F CB -1.205 37.801 39.000 0.009 0.000 1.116 87 F HN 0.760 nan 8.300 nan 0.000 0.613 88 C N 0.044 119.434 119.300 0.150 0.000 2.307 88 C HA 0.356 4.816 4.460 -0.000 0.000 0.340 88 C C 0.646 175.672 174.990 0.059 0.000 1.275 88 C CA -1.528 57.544 59.018 0.091 0.000 1.811 88 C CB 0.252 28.027 27.740 0.059 0.000 2.372 88 C HN 0.540 nan 8.230 nan 0.000 0.531 89 E N 3.125 123.353 120.200 0.047 0.000 2.757 89 E HA -0.084 4.266 4.350 -0.000 0.000 0.238 89 E C 0.696 177.327 176.600 0.052 0.000 1.057 89 E CA 1.463 57.887 56.400 0.039 0.000 0.952 89 E CB -0.076 29.642 29.700 0.030 0.000 0.934 89 E HN 0.965 nan 8.360 nan 0.000 0.518 90 D N 2.821 123.267 120.400 0.077 0.000 3.507 90 D HA -0.299 4.341 4.640 -0.000 0.000 0.208 90 D C -0.473 175.981 176.300 0.256 0.000 1.223 90 D CA 2.699 56.786 54.000 0.144 0.000 2.248 90 D CB -1.031 39.873 40.800 0.174 0.000 1.247 90 D HN 1.025 nan 8.370 nan 0.000 0.475 91 H N -2.427 116.661 119.070 0.030 0.000 2.905 91 H HA 0.502 5.058 4.556 -0.000 0.000 0.260 91 H C -0.857 174.490 175.328 0.032 0.000 1.403 91 H CA -0.666 55.401 56.048 0.032 0.000 1.290 91 H CB 0.397 30.178 29.762 0.032 0.000 1.840 91 H HN 0.680 nan 8.280 nan 0.000 0.466 92 C N 0.261 119.581 119.300 0.033 0.000 3.306 92 C HA 0.375 4.835 4.460 -0.000 0.000 0.335 92 C C 0.807 175.829 174.990 0.054 0.000 1.382 92 C CA -0.219 58.775 59.018 -0.041 0.000 1.254 92 C CB 1.343 29.068 27.740 -0.025 0.000 1.555 92 C HN 1.009 nan 8.230 nan 0.000 0.463 93 D N 0.098 120.513 120.400 0.026 0.000 2.322 93 D HA -0.197 4.443 4.640 -0.000 0.000 0.210 93 D C 1.373 177.696 176.300 0.038 0.000 0.983 93 D CA 1.419 55.441 54.000 0.037 0.000 0.902 93 D CB -0.036 40.774 40.800 0.018 0.000 0.905 93 D HN 0.681 nan 8.370 nan 0.000 0.483 94 K N 0.327 120.752 120.400 0.041 0.000 2.487 94 K HA -0.013 4.307 4.320 -0.000 0.000 0.192 94 K C 1.286 177.918 176.600 0.052 0.000 1.027 94 K CA 0.445 56.759 56.287 0.044 0.000 1.054 94 K CB 0.158 32.689 32.500 0.051 0.000 0.824 94 K HN 0.353 nan 8.250 nan 0.000 0.510 95 C N -2.911 116.427 119.300 0.063 0.000 4.343 95 C HA 0.333 4.793 4.460 -0.000 0.000 0.364 95 C C -0.013 175.012 174.990 0.058 0.000 1.825 95 C CA -0.295 58.758 59.018 0.058 0.000 1.833 95 C CB -0.340 27.449 27.740 0.082 0.000 3.065 95 C HN 0.151 nan 8.230 nan 0.000 0.632 96 S N -0.020 115.731 115.700 0.085 0.000 2.607 96 S HA 0.828 5.298 4.470 -0.000 0.000 0.273 96 S C -1.351 173.290 174.600 0.069 0.000 1.148 96 S CA -0.425 57.824 58.200 0.082 0.000 0.833 96 S CB 1.614 64.894 63.200 0.132 0.000 1.130 96 S HN 0.553 nan 8.310 nan 0.000 0.470 97 V N 1.322 121.258 119.914 0.037 0.000 2.555 97 V HA 0.661 4.781 4.120 -0.000 0.000 0.302 97 V C -0.569 175.536 176.094 0.017 0.000 1.038 97 V CA -0.651 61.656 62.300 0.013 0.000 0.887 97 V CB 1.671 33.480 31.823 -0.023 0.000 0.991 97 V HN 0.843 nan 8.190 nan 0.000 0.434 98 V N 5.387 125.314 119.914 0.021 0.000 2.581 98 V HA 0.569 4.689 4.120 -0.000 0.000 0.303 98 V C -0.316 175.778 176.094 -0.001 0.000 1.041 98 V CA -0.568 61.748 62.300 0.026 0.000 0.907 98 V CB 1.807 33.667 31.823 0.062 0.000 0.994 98 V HN 0.566 nan 8.190 nan 0.000 0.442 99 L N 2.960 124.181 121.223 -0.004 0.000 2.370 99 L HA 0.697 5.037 4.340 -0.000 0.000 0.266 99 L C -0.143 176.727 176.870 -0.001 0.000 1.002 99 L CA -0.295 54.539 54.840 -0.009 0.000 0.818 99 L CB 2.613 44.661 42.059 -0.018 0.000 1.325 99 L HN 0.628 nan 8.230 nan 0.000 0.418 100 T N 2.069 116.625 114.554 0.002 0.000 2.940 100 T HA 0.792 5.142 4.350 -0.000 0.000 0.288 100 T C -1.206 173.497 174.700 0.005 0.000 1.045 100 T CA -0.557 61.546 62.100 0.005 0.000 1.018 100 T CB 2.506 71.380 68.868 0.011 0.000 1.151 100 T HN 0.318 nan 8.240 nan 0.000 0.529 101 L N 1.532 122.757 121.223 0.003 0.000 2.565 101 L HA 0.461 4.801 4.340 -0.000 0.000 0.261 101 L C -1.803 175.068 176.870 0.001 0.000 0.932 101 L CA -0.184 54.658 54.840 0.003 0.000 0.878 101 L CB 2.077 44.132 42.059 -0.007 0.000 1.333 101 L HN 0.687 nan 8.230 nan 0.000 0.409 102 Q N 3.479 123.286 119.800 0.011 0.000 2.284 102 Q HA 0.898 5.238 4.340 -0.000 0.000 0.269 102 Q C -1.513 174.506 176.000 0.031 0.000 1.026 102 Q CA -0.839 54.971 55.803 0.012 0.000 0.831 102 Q CB 2.608 31.360 28.738 0.023 0.000 1.322 102 Q HN 0.804 nan 8.270 nan 0.000 0.419 103 A N 2.605 125.438 122.820 0.023 0.000 2.486 103 A HA 0.885 5.205 4.320 -0.000 0.000 0.300 103 A C -1.967 175.676 177.584 0.098 0.000 1.048 103 A CA -0.486 51.587 52.037 0.061 0.000 0.696 103 A CB 1.439 20.454 19.000 0.025 0.000 1.278 103 A HN 0.708 nan 8.150 nan 0.000 0.405 104 F N 1.000 120.950 119.950 -0.001 0.000 2.591 104 F HA 0.563 5.090 4.527 -0.000 0.000 0.309 104 F C 0.712 176.512 175.800 -0.001 0.000 1.098 104 F CA -0.798 57.201 58.000 -0.002 0.000 0.937 104 F CB 2.001 41.002 39.000 0.001 0.000 1.250 104 F HN 0.808 nan 8.300 nan 0.000 0.447 105 G N 3.449 112.599 108.800 0.583 0.000 2.741 105 G HA2 0.148 4.108 3.960 -0.000 0.000 0.301 105 G HA3 0.148 4.108 3.960 -0.000 0.000 0.301 105 G C 0.115 175.041 174.900 0.043 0.000 0.834 105 G CA -0.040 45.199 45.100 0.231 0.000 1.683 105 G HN 0.833 nan 8.290 nan 0.000 0.506 106 E N 1.609 121.781 120.200 -0.046 0.000 2.057 106 E HA -0.012 4.338 4.350 -0.000 0.000 0.190 106 E C 1.993 178.551 176.600 -0.070 0.000 0.969 106 E CA 0.463 56.772 56.400 -0.151 0.000 0.812 106 E CB 0.138 29.753 29.700 -0.141 0.000 0.777 106 E HN 0.487 nan 8.360 nan 0.000 0.455 107 S N 0.859 116.544 115.700 -0.026 0.000 2.537 107 S HA -0.011 4.459 4.470 -0.000 0.000 0.286 107 S C 0.576 175.174 174.600 -0.005 0.000 1.299 107 S CA -0.181 58.012 58.200 -0.011 0.000 1.067 107 S CB 1.048 64.252 63.200 0.007 0.000 0.864 107 S HN 0.227 nan 8.310 nan 0.000 0.494 108 E N 1.890 122.085 120.200 -0.008 0.000 2.335 108 E HA 0.024 4.374 4.350 -0.000 0.000 0.191 108 E C -0.181 176.421 176.600 0.003 0.000 1.150 108 E CA 0.024 56.422 56.400 -0.003 0.000 1.001 108 E CB -0.247 29.450 29.700 -0.007 0.000 1.127 108 E HN 0.810 nan 8.360 nan 0.000 0.462 109 S N -0.721 114.984 115.700 0.007 0.000 2.605 109 S HA 0.104 4.574 4.470 -0.000 0.000 0.142 109 S C -0.436 174.172 174.600 0.014 0.000 1.452 109 S CA -0.742 57.464 58.200 0.010 0.000 1.240 109 S CB 0.615 63.820 63.200 0.009 0.000 1.538 109 S HN 0.006 nan 8.310 nan 0.000 0.394 110 T N 1.960 116.522 114.554 0.013 0.000 0.844 110 T HA -0.146 4.204 4.350 -0.000 0.000 0.740 110 T C -0.007 174.703 174.700 0.018 0.000 0.987 110 T CA 1.181 63.287 62.100 0.010 0.000 3.913 110 T CB -1.014 67.856 68.868 0.003 0.000 2.211 110 T HN 0.794 nan 8.240 nan 0.000 0.385 111 T N 6.110 120.676 114.554 0.020 0.000 2.767 111 T HA 0.376 4.726 4.350 -0.000 0.000 0.284 111 T C 0.642 175.343 174.700 0.002 0.000 0.973 111 T CA -0.772 61.347 62.100 0.033 0.000 0.996 111 T CB 0.788 69.687 68.868 0.052 0.000 0.927 111 T HN 0.560 nan 8.240 nan 0.000 0.456 112 N N 1.323 120.032 118.700 0.016 0.000 2.498 112 N HA 0.478 5.218 4.740 -0.000 0.000 0.287 112 N C -0.981 174.450 175.510 -0.131 0.000 1.097 112 N CA -0.711 52.256 53.050 -0.139 0.000 0.973 112 N CB 1.487 39.823 38.487 -0.252 0.000 1.153 112 N HN 0.242 nan 8.380 nan 0.000 0.472 113 V N 3.178 122.929 119.914 -0.273 0.000 2.313 113 V HA 0.284 4.404 4.120 -0.000 0.000 0.278 113 V C -0.941 175.007 176.094 -0.244 0.000 1.017 113 V CA -0.582 61.634 62.300 -0.140 0.000 0.823 113 V CB -0.485 31.274 31.823 -0.106 0.000 1.010 113 V HN 0.550 nan 8.190 nan 0.000 0.443 114 Y N 1.870 122.158 120.300 -0.020 0.000 2.453 114 Y HA 0.292 4.842 4.550 -0.000 0.000 0.326 114 Y C 1.836 177.724 175.900 -0.020 0.000 1.186 114 Y CA -0.178 57.908 58.100 -0.022 0.000 1.200 114 Y CB 1.696 40.147 38.460 -0.015 0.000 1.247 114 Y HN 0.636 nan 8.280 nan 0.000 0.482 115 S N 0.598 116.382 115.700 0.141 0.000 2.420 115 S HA -0.285 4.185 4.470 -0.000 0.000 0.237 115 S C 1.685 176.332 174.600 0.078 0.000 1.023 115 S CA 1.645 59.888 58.200 0.070 0.000 0.991 115 S CB -0.520 62.707 63.200 0.045 0.000 0.792 115 S HN 0.825 nan 8.310 nan 0.000 0.488 116 K N 1.539 122.001 120.400 0.102 0.000 2.103 116 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 116 K C 1.037 177.677 176.600 0.067 0.000 1.048 116 K CA 1.711 58.038 56.287 0.066 0.000 0.930 116 K CB -0.674 31.843 32.500 0.027 0.000 0.716 116 K HN 0.233 nan 8.250 nan 0.000 0.444 117 D N 1.319 121.771 120.400 0.087 0.000 2.411 117 D HA -0.046 4.594 4.640 -0.000 0.000 0.226 117 D C 0.498 176.827 176.300 0.048 0.000 0.988 117 D CA 0.657 54.699 54.000 0.070 0.000 0.938 117 D CB -0.141 40.707 40.800 0.081 0.000 0.883 117 D HN 0.302 nan 8.370 nan 0.000 0.525 118 L N 0.568 121.817 121.223 0.044 0.000 2.417 118 L HA 0.213 4.553 4.340 -0.000 0.000 0.268 118 L C 0.098 176.988 176.870 0.033 0.000 1.158 118 L CA -0.428 54.429 54.840 0.029 0.000 0.819 118 L CB 1.465 43.537 42.059 0.021 0.000 1.112 118 L HN -0.291 nan 8.230 nan 0.000 0.458 119 V N 3.623 123.548 119.914 0.020 0.000 2.531 119 V HA 0.384 4.504 4.120 -0.000 0.000 0.301 119 V C 0.076 176.170 176.094 -0.001 0.000 1.034 119 V CA -0.546 61.766 62.300 0.020 0.000 0.865 119 V CB 1.907 33.743 31.823 0.022 0.000 0.995 119 V HN 0.487 nan 8.190 nan 0.000 0.424 120 I N 4.239 124.800 120.570 -0.016 0.000 2.416 120 I HA 0.181 4.351 4.170 -0.000 0.000 0.288 120 I C 0.686 176.794 176.117 -0.014 0.000 1.051 120 I CA 0.112 61.384 61.300 -0.047 0.000 1.375 120 I CB 1.499 39.430 38.000 -0.115 0.000 1.407 120 I HN 0.455 nan 8.210 nan 0.000 0.516 121 V N 3.679 123.589 119.914 -0.007 0.000 3.556 121 V HA 0.024 4.144 4.120 -0.000 0.000 0.287 121 V C 0.843 176.943 176.094 0.010 0.000 1.422 121 V CA 0.005 62.309 62.300 0.007 0.000 1.038 121 V CB 0.089 31.920 31.823 0.014 0.000 0.850 121 V HN 0.829 nan 8.190 nan 0.000 0.437 122 S N 0.458 116.162 115.700 0.007 0.000 2.707 122 S HA 0.413 4.883 4.470 -0.000 0.000 0.276 122 S C -0.214 174.389 174.600 0.005 0.000 1.179 122 S CA -0.463 57.745 58.200 0.014 0.000 0.992 122 S CB 1.196 64.414 63.200 0.029 0.000 1.030 122 S HN 0.349 nan 8.310 nan 0.000 0.554 123 N N -0.124 118.580 118.700 0.008 0.000 2.430 123 N HA 0.218 4.958 4.740 -0.000 0.000 0.265 123 N C 0.416 175.929 175.510 0.005 0.000 1.100 123 N CA -0.335 52.719 53.050 0.007 0.000 0.961 123 N CB 0.064 38.556 38.487 0.008 0.000 1.075 123 N HN 0.656 nan 8.380 nan 0.000 0.478 124 L N 3.050 124.275 121.223 0.003 0.000 2.478 124 L HA 0.052 4.391 4.340 -0.000 0.000 0.223 124 L C 0.730 177.607 176.870 0.012 0.000 1.140 124 L CA 0.068 54.909 54.840 0.002 0.000 0.842 124 L CB -0.236 41.827 42.059 0.006 0.000 0.953 124 L HN 0.712 nan 8.230 nan 0.000 0.452 125 M N 0.081 119.689 119.600 0.013 0.000 2.682 125 M HA -0.178 4.302 4.480 -0.000 0.000 0.196 125 M C 0.871 177.182 176.300 0.017 0.000 0.542 125 M CA 1.063 56.372 55.300 0.014 0.000 0.593 125 M CB -2.646 29.962 32.600 0.013 0.000 2.183 125 M HN 0.485 nan 8.290 nan 0.000 0.663 126 G N 2.249 111.063 108.800 0.023 0.000 2.331 126 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.254 126 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.254 126 G C 0.032 174.949 174.900 0.028 0.000 0.879 126 G CA 0.640 45.757 45.100 0.028 0.000 1.287 126 G HN 1.067 nan 8.290 nan 0.000 0.383 127 R N 0.067 120.588 120.500 0.037 0.000 2.764 127 R HA 0.292 4.632 4.340 -0.000 0.000 0.250 127 R C -0.822 175.510 176.300 0.054 0.000 1.122 127 R CA -1.267 54.854 56.100 0.035 0.000 1.022 127 R CB 0.427 30.740 30.300 0.022 0.000 1.266 127 R HN 0.104 nan 8.270 nan 0.000 0.454 128 N N 2.485 121.220 118.700 0.058 0.000 2.417 128 N HA 0.245 4.985 4.740 -0.000 0.000 0.272 128 N C -0.625 174.930 175.510 0.076 0.000 1.304 128 N CA 0.673 53.775 53.050 0.086 0.000 0.906 128 N CB 0.174 38.696 38.487 0.059 0.000 1.135 128 N HN 0.594 nan 8.380 nan 0.000 0.483 129 I N -0.549 120.080 120.570 0.098 0.000 2.951 129 I HA 0.183 4.353 4.170 -0.000 0.000 0.304 129 I C 0.506 176.602 176.117 -0.035 0.000 1.550 129 I CA -0.627 60.694 61.300 0.036 0.000 0.947 129 I CB 1.239 39.243 38.000 0.006 0.000 1.351 129 I HN 0.512 nan 8.210 nan 0.000 0.548 130 G N 2.426 111.198 108.800 -0.047 0.000 2.402 130 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.300 130 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.300 130 G C -0.106 174.679 174.900 -0.192 0.000 0.987 130 G CA 0.501 45.537 45.100 -0.107 0.000 0.881 130 G HN 0.620 nan 8.290 nan 0.000 0.512 131 H N -0.045 119.031 119.070 0.009 0.000 2.504 131 H HA 0.310 4.866 4.556 -0.000 0.000 0.322 131 H C -2.313 173.016 175.328 0.003 0.000 1.055 131 H CA -2.180 53.872 56.048 0.006 0.000 1.231 131 H CB 1.705 31.470 29.762 0.006 0.000 1.417 131 H HN 0.015 nan 8.280 nan 0.000 0.472 132 P HA -0.044 nan 4.420 nan 0.000 0.257 132 P C 0.265 177.607 177.300 0.070 0.000 1.189 132 P CA 0.496 63.640 63.100 0.073 0.000 0.780 132 P CB 0.102 31.842 31.700 0.066 0.000 0.772 133 I N 5.053 125.652 120.570 0.047 0.000 2.556 133 I HA 0.146 4.315 4.170 -0.000 0.000 0.284 133 I C 0.761 176.891 176.117 0.021 0.000 1.114 133 I CA 0.197 61.518 61.300 0.034 0.000 1.418 133 I CB 0.249 38.266 38.000 0.027 0.000 1.394 133 I HN 0.177 nan 8.210 nan 0.000 0.552 134 I N 6.285 126.862 120.570 0.012 0.000 2.509 134 I HA 0.266 4.436 4.170 -0.000 0.000 0.293 134 I C 0.095 176.212 176.117 -0.001 0.000 1.020 134 I CA -0.288 61.015 61.300 0.005 0.000 1.088 134 I CB 1.939 39.936 38.000 -0.004 0.000 1.267 134 I HN 0.662 nan 8.210 nan 0.000 0.430 135 Q N 1.864 121.665 119.800 0.001 0.000 2.040 135 Q HA 0.086 4.426 4.340 -0.000 0.000 0.212 135 Q C -0.192 175.807 176.000 -0.002 0.000 0.766 135 Q CA -0.328 55.475 55.803 0.000 0.000 0.967 135 Q CB 1.193 29.934 28.738 0.006 0.000 1.202 135 Q HN 0.633 nan 8.270 nan 0.000 0.446 136 D N 1.754 122.152 120.400 -0.003 0.000 2.419 136 D HA -0.074 4.566 4.640 -0.000 0.000 0.236 136 D C 0.739 177.029 176.300 -0.017 0.000 1.165 136 D CA 0.618 54.614 54.000 -0.006 0.000 0.882 136 D CB 1.175 41.968 40.800 -0.010 0.000 1.201 136 D HN 0.010 nan 8.370 nan 0.000 0.443 137 K N 2.360 122.750 120.400 -0.016 0.000 1.965 137 K HA -0.234 4.086 4.320 -0.000 0.000 0.218 137 K C 1.632 178.212 176.600 -0.034 0.000 1.048 137 K CA 1.540 57.815 56.287 -0.019 0.000 0.960 137 K CB -0.075 32.416 32.500 -0.014 0.000 0.732 137 K HN 0.371 nan 8.250 nan 0.000 0.444 138 E N -0.824 119.347 120.200 -0.048 0.000 2.019 138 E HA -0.140 4.210 4.350 -0.000 0.000 0.208 138 E C 0.935 177.488 176.600 -0.078 0.000 1.030 138 E CA 1.974 58.332 56.400 -0.070 0.000 0.856 138 E CB -0.204 29.434 29.700 -0.104 0.000 0.781 138 E HN 0.692 nan 8.360 nan 0.000 0.471 139 G N -0.756 107.985 108.800 -0.098 0.000 2.500 139 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.227 139 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.227 139 G C -0.163 174.664 174.900 -0.122 0.000 1.157 139 G CA 0.067 45.115 45.100 -0.087 0.000 0.945 139 G HN 0.208 nan 8.290 nan 0.000 0.518 140 N N 0.295 118.895 118.700 -0.165 0.000 2.129 140 N HA 0.191 4.931 4.740 -0.000 0.000 0.222 140 N C 1.150 176.654 175.510 -0.010 0.000 1.303 140 N CA 0.316 53.234 53.050 -0.220 0.000 0.897 140 N CB 0.760 38.787 38.487 -0.767 0.000 1.093 140 N HN 1.162 nan 8.380 nan 0.000 0.501 141 G N 2.108 110.919 108.800 0.018 0.000 2.969 141 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.303 141 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.303 141 G C 0.329 175.311 174.900 0.136 0.000 0.230 141 G CA 0.575 45.723 45.100 0.080 0.000 1.225 141 G HN 0.587 nan 8.290 nan 0.000 0.295 142 V N 2.107 122.085 119.914 0.107 0.000 4.190 142 V HA -0.206 3.914 4.120 -0.000 0.000 0.437 142 V C 0.546 176.661 176.094 0.036 0.000 0.680 142 V CA 0.724 63.057 62.300 0.054 0.000 1.799 142 V CB -1.136 30.696 31.823 0.015 0.000 2.188 142 V HN 1.842 nan 8.190 nan 0.000 0.488 143 L N 5.949 127.152 121.223 -0.034 0.000 2.515 143 L HA 0.321 4.661 4.340 -0.000 0.000 0.281 143 L C 1.127 177.865 176.870 -0.219 0.000 1.131 143 L CA 0.548 55.238 54.840 -0.249 0.000 0.905 143 L CB 0.141 42.032 42.059 -0.280 0.000 1.246 143 L HN 0.520 nan 8.230 nan 0.000 0.463 144 I N 3.640 124.082 120.570 -0.214 0.000 2.113 144 I HA -0.179 3.991 4.170 -0.000 0.000 0.238 144 I C 1.077 177.062 176.117 -0.220 0.000 1.070 144 I CA 1.724 62.916 61.300 -0.180 0.000 1.332 144 I CB -0.019 37.900 38.000 -0.136 0.000 1.044 144 I HN 0.860 nan 8.210 nan 0.000 0.402 145 C N -1.057 118.102 119.300 -0.236 0.000 3.275 145 C HA 0.447 4.907 4.460 -0.000 0.000 0.340 145 C C -1.622 173.247 174.990 -0.202 0.000 1.366 145 C CA -1.242 57.642 59.018 -0.224 0.000 1.227 145 C CB 1.274 28.885 27.740 -0.215 0.000 1.512 145 C HN 0.207 nan 8.230 nan 0.000 0.461 146 K N 1.376 121.680 120.400 -0.161 0.000 2.328 146 K HA 0.902 5.222 4.320 -0.000 0.000 0.246 146 K C -1.161 175.394 176.600 -0.076 0.000 0.955 146 K CA -0.528 55.689 56.287 -0.117 0.000 0.817 146 K CB 1.949 34.388 32.500 -0.102 0.000 1.208 146 K HN 0.822 nan 8.250 nan 0.000 0.432 147 L N -1.608 119.590 121.223 -0.043 0.000 2.472 147 L HA 0.596 4.936 4.340 -0.000 0.000 0.260 147 L C 0.038 176.914 176.870 0.010 0.000 0.963 147 L CA -1.265 53.566 54.840 -0.016 0.000 0.829 147 L CB 1.904 43.958 42.059 -0.009 0.000 1.348 147 L HN 0.519 nan 8.230 nan 0.000 0.408 148 R N 1.038 121.548 120.500 0.016 0.000 1.006 148 R HA 0.268 4.608 4.340 -0.000 0.000 0.064 148 R C 1.136 177.466 176.300 0.050 0.000 0.561 148 R CA -0.093 56.023 56.100 0.026 0.000 2.109 148 R CB 0.154 30.465 30.300 0.018 0.000 0.629 148 R HN 0.770 nan 8.270 nan 0.000 0.779 149 K N -0.663 119.766 120.400 0.048 0.000 2.155 149 K HA -0.187 4.133 4.320 -0.000 0.000 0.230 149 K C 1.180 177.854 176.600 0.122 0.000 0.880 149 K CA 1.893 58.217 56.287 0.062 0.000 1.043 149 K CB -0.813 31.718 32.500 0.051 0.000 0.619 149 K HN 0.640 nan 8.250 nan 0.000 0.681 150 G N 1.603 110.497 108.800 0.157 0.000 4.420 150 G HA2 0.110 4.070 3.960 -0.000 0.000 0.299 150 G HA3 0.110 4.070 3.960 -0.000 0.000 0.299 150 G C -0.650 174.355 174.900 0.176 0.000 1.343 150 G CA -0.263 45.029 45.100 0.320 0.000 1.272 150 G HN 0.248 nan 8.290 nan 0.000 0.610 151 Q N 0.635 120.503 119.800 0.114 0.000 2.279 151 Q HA 0.304 4.644 4.340 -0.000 0.000 0.256 151 Q C -0.514 175.432 176.000 -0.089 0.000 0.937 151 Q CA -0.054 55.748 55.803 -0.001 0.000 0.933 151 Q CB 2.236 30.978 28.738 0.007 0.000 1.189 151 Q HN 0.554 nan 8.270 nan 0.000 0.417 152 E N 2.352 122.424 120.200 -0.214 0.000 2.249 152 E HA 0.629 4.979 4.350 -0.000 0.000 0.263 152 E C -1.683 174.813 176.600 -0.173 0.000 0.950 152 E CA -0.948 55.258 56.400 -0.323 0.000 0.827 152 E CB 1.302 30.691 29.700 -0.519 0.000 1.220 152 E HN 0.353 nan 8.360 nan 0.000 0.411 153 L N 2.256 123.391 121.223 -0.147 0.000 2.737 153 L HA 0.384 4.724 4.340 -0.000 0.000 0.261 153 L C -1.909 174.917 176.870 -0.073 0.000 0.949 153 L CA -0.110 54.676 54.840 -0.091 0.000 0.952 153 L CB 1.348 43.367 42.059 -0.068 0.000 1.337 153 L HN 0.415 nan 8.230 nan 0.000 0.430 154 K N 5.857 126.219 120.400 -0.064 0.000 2.450 154 K HA 0.658 4.978 4.320 -0.000 0.000 0.257 154 K C -0.900 175.682 176.600 -0.029 0.000 0.953 154 K CA -0.567 55.694 56.287 -0.043 0.000 0.844 154 K CB 1.819 34.292 32.500 -0.046 0.000 1.103 154 K HN 0.527 nan 8.250 nan 0.000 0.429 155 L N 0.490 121.701 121.223 -0.020 0.000 2.790 155 L HA 0.618 4.958 4.340 -0.000 0.000 0.219 155 L C -0.200 176.666 176.870 -0.006 0.000 2.006 155 L CA -0.848 53.983 54.840 -0.014 0.000 2.500 155 L CB 1.488 43.538 42.059 -0.016 0.000 2.732 155 L HN 0.512 nan 8.230 nan 0.000 0.605 156 T N -0.021 114.531 114.554 -0.004 0.000 3.864 156 T HA 0.089 4.439 4.350 -0.000 0.000 0.314 156 T C -0.975 173.725 174.700 -0.001 0.000 0.726 156 T CA -0.675 61.427 62.100 0.003 0.000 0.952 156 T CB -0.171 68.704 68.868 0.012 0.000 1.294 156 T HN 0.496 nan 8.240 nan 0.000 0.455 157 C N 2.407 121.703 119.300 -0.007 0.000 2.328 157 C HA 0.970 5.430 4.460 -0.000 0.000 0.378 157 C C 0.245 175.222 174.990 -0.022 0.000 1.249 157 C CA -0.642 58.366 59.018 -0.017 0.000 2.204 157 C CB 1.144 28.870 27.740 -0.023 0.000 2.218 157 C HN 0.746 nan 8.230 nan 0.000 0.564 158 V N 0.996 120.886 119.914 -0.040 0.000 2.655 158 V HA 0.652 4.772 4.120 -0.000 0.000 0.301 158 V C -0.000 176.072 176.094 -0.036 0.000 1.082 158 V CA -0.288 61.971 62.300 -0.069 0.000 0.899 158 V CB 1.227 32.934 31.823 -0.193 0.000 1.014 158 V HN 1.133 nan 8.190 nan 0.000 0.429 159 A N 4.989 127.803 122.820 -0.009 0.000 2.295 159 A HA 0.957 5.277 4.320 -0.000 0.000 0.318 159 A C -0.258 177.362 177.584 0.059 0.000 1.134 159 A CA -0.511 51.548 52.037 0.036 0.000 0.827 159 A CB 1.191 20.207 19.000 0.027 0.000 1.136 159 A HN 0.831 nan 8.150 nan 0.000 0.493 160 K N 0.439 120.925 120.400 0.142 0.000 2.469 160 K HA 0.361 4.681 4.320 -0.000 0.000 0.268 160 K C 0.002 176.662 176.600 0.100 0.000 1.027 160 K CA -0.917 55.432 56.287 0.103 0.000 0.893 160 K CB 2.066 34.634 32.500 0.113 0.000 1.460 160 K HN 0.661 nan 8.250 nan 0.000 0.449 161 K N 0.274 120.602 120.400 -0.121 0.000 2.592 161 K HA 0.204 4.524 4.320 -0.000 0.000 0.241 161 K C -0.000 176.210 176.600 -0.650 0.000 1.108 161 K CA 1.460 57.531 56.287 -0.360 0.000 1.213 161 K CB -0.365 31.643 32.500 -0.820 0.000 1.607 161 K HN 0.816 nan 8.250 nan 0.000 0.509 162 G N 0.166 108.510 108.800 -0.760 0.000 2.719 162 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.686 162 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.686 162 G C -0.584 173.706 174.900 -1.017 0.000 1.201 162 G CA -0.273 44.062 45.100 -1.273 0.000 0.768 162 G HN 0.552 nan 8.290 nan 0.000 0.629 163 I N -0.462 119.840 120.570 -0.447 0.000 2.957 163 I HA 0.760 4.930 4.170 -0.000 0.000 0.310 163 I C 1.500 177.752 176.117 0.225 0.000 1.063 163 I CA -0.895 60.397 61.300 -0.013 0.000 1.033 163 I CB 1.489 39.501 38.000 0.020 0.000 1.230 163 I HN 1.140 nan 8.210 nan 0.000 0.447 164 A N 2.256 125.231 122.820 0.258 0.000 2.093 164 A HA -0.198 4.122 4.320 -0.000 0.000 0.222 164 A C 2.124 179.838 177.584 0.217 0.000 1.162 164 A CA 1.779 53.973 52.037 0.262 0.000 0.655 164 A CB -0.728 18.374 19.000 0.170 0.000 0.805 164 A HN 0.856 nan 8.150 nan 0.000 0.461 165 K N -0.847 119.641 120.400 0.146 0.000 2.025 165 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 165 K C 1.976 178.655 176.600 0.131 0.000 1.049 165 K CA 1.369 57.716 56.287 0.100 0.000 0.933 165 K CB -0.142 32.385 32.500 0.045 0.000 0.714 165 K HN 0.579 nan 8.250 nan 0.000 0.438 166 E N -0.569 119.730 120.200 0.164 0.000 2.204 166 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 166 E C -0.123 176.734 176.600 0.429 0.000 0.989 166 E CA 0.825 57.356 56.400 0.219 0.000 0.824 166 E CB 0.194 29.956 29.700 0.104 0.000 0.756 166 E HN 0.291 nan 8.360 nan 0.000 0.477 167 H N -3.787 115.530 119.070 0.412 0.000 2.988 167 H HA 0.185 4.741 4.556 -0.000 0.000 0.284 167 H C -0.267 175.214 175.328 0.256 0.000 1.284 167 H CA 0.087 56.314 56.048 0.299 0.000 1.431 167 H CB 0.753 30.650 29.762 0.226 0.000 1.954 167 H HN -0.060 nan 8.280 nan 0.000 0.509 168 A N 3.303 126.419 122.820 0.493 0.000 2.067 168 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 168 A C 1.947 179.514 177.584 -0.027 0.000 1.158 168 A CA 1.346 53.505 52.037 0.203 0.000 0.661 168 A CB -0.529 18.576 19.000 0.175 0.000 0.801 168 A HN 0.702 nan 8.150 nan 0.000 0.452 169 K N -1.607 118.548 120.400 -0.409 0.000 2.442 169 K HA -0.174 4.146 4.320 -0.000 0.000 0.200 169 K C 1.371 177.707 176.600 -0.440 0.000 1.045 169 K CA 1.302 57.245 56.287 -0.573 0.000 0.937 169 K CB -0.198 31.707 32.500 -0.991 0.000 0.757 169 K HN 0.653 nan 8.250 nan 0.000 0.474 170 W N 1.919 123.186 121.300 -0.054 0.000 2.762 170 W HA 0.269 4.929 4.660 -0.000 0.000 0.265 170 W C 0.803 177.324 176.519 0.003 0.000 1.263 170 W CA 0.287 57.624 57.345 -0.012 0.000 1.411 170 W CB -0.500 28.975 29.460 0.025 0.000 1.065 170 W HN 0.145 nan 8.180 nan 0.000 0.609 171 G N 2.409 111.339 108.800 0.217 0.000 2.353 171 G HA2 0.097 4.057 3.960 -0.000 0.000 0.239 171 G HA3 0.097 4.057 3.960 -0.000 0.000 0.239 171 G C -1.477 173.479 174.900 0.093 0.000 1.295 171 G CA -0.385 44.800 45.100 0.142 0.000 0.884 171 G HN -0.061 nan 8.290 nan 0.000 0.537 172 P HA 0.167 nan 4.420 nan 0.000 0.272 172 P C 1.531 178.862 177.300 0.052 0.000 1.276 172 P CA 0.516 63.652 63.100 0.061 0.000 0.871 172 P CB 0.868 32.607 31.700 0.064 0.000 1.313 173 A N 1.944 124.798 122.820 0.056 0.000 1.865 173 A HA 0.057 4.377 4.320 -0.000 0.000 0.217 173 A C 2.106 179.717 177.584 0.044 0.000 1.191 173 A CA 3.213 55.282 52.037 0.053 0.000 0.623 173 A CB -1.479 17.553 19.000 0.053 0.000 0.826 173 A HN 0.271 nan 8.150 nan 0.000 0.444 174 A N -3.136 119.707 122.820 0.038 0.000 4.219 174 A HA 0.202 4.522 4.320 -0.000 0.000 0.252 174 A C 1.135 178.738 177.584 0.031 0.000 0.737 174 A CA 2.320 54.376 52.037 0.031 0.000 1.245 174 A CB -1.834 17.182 19.000 0.027 0.000 1.105 174 A HN 2.724 nan 8.150 nan 0.000 0.713 175 A N -2.174 120.667 122.820 0.036 0.000 2.612 175 A HA 0.580 4.900 4.320 -0.000 0.000 0.301 175 A C -0.884 176.725 177.584 0.041 0.000 0.918 175 A CA 0.116 52.174 52.037 0.035 0.000 0.684 175 A CB -0.104 18.914 19.000 0.031 0.000 1.217 175 A HN 1.555 nan 8.150 nan 0.000 0.392 176 I N 0.715 121.312 120.570 0.045 0.000 2.894 176 I HA 0.403 4.573 4.170 -0.000 0.000 0.302 176 I C -0.140 176.021 176.117 0.072 0.000 1.188 176 I CA -0.565 60.769 61.300 0.057 0.000 1.014 176 I CB 2.465 40.507 38.000 0.070 0.000 1.242 176 I HN 0.819 nan 8.210 nan 0.000 0.430 177 E N 3.184 123.424 120.200 0.067 0.000 2.250 177 E HA 0.589 4.939 4.350 -0.000 0.000 0.269 177 E C -1.620 175.093 176.600 0.188 0.000 1.018 177 E CA -0.560 55.892 56.400 0.086 0.000 0.873 177 E CB 2.585 32.298 29.700 0.021 0.000 1.134 177 E HN 0.330 nan 8.360 nan 0.000 0.403 178 F N 1.196 121.156 119.950 0.016 0.000 2.670 178 F HA 0.226 4.753 4.527 -0.000 0.000 0.332 178 F C -1.072 174.800 175.800 0.119 0.000 1.179 178 F CA -0.211 57.830 58.000 0.068 0.000 1.076 178 F CB 1.357 40.398 39.000 0.068 0.000 1.322 178 F HN 0.470 nan 8.300 nan 0.000 0.515 179 E N 4.298 124.446 120.200 -0.087 0.000 2.437 179 E HA 0.586 4.936 4.350 -0.000 0.000 0.280 179 E C -2.054 174.639 176.600 0.156 0.000 1.044 179 E CA -0.724 55.702 56.400 0.044 0.000 0.826 179 E CB 3.005 32.720 29.700 0.026 0.000 1.358 179 E HN 0.569 nan 8.360 nan 0.000 0.459 180 Y N -0.387 119.946 120.300 0.055 0.000 2.638 180 Y HA 0.356 4.906 4.550 -0.000 0.000 0.334 180 Y C -0.857 175.040 175.900 -0.005 0.000 1.182 180 Y CA -0.627 57.470 58.100 -0.005 0.000 1.102 180 Y CB 0.518 38.836 38.460 -0.236 0.000 1.343 180 Y HN 0.607 nan 8.280 nan 0.000 0.463 181 D N 2.063 122.579 120.400 0.193 0.000 2.699 181 D HA -0.137 4.503 4.640 -0.000 0.000 0.239 181 D C -1.436 174.859 176.300 -0.008 0.000 1.136 181 D CA 1.115 55.174 54.000 0.099 0.000 0.668 181 D CB -0.055 40.797 40.800 0.088 0.000 1.060 181 D HN 0.566 nan 8.370 nan 0.000 0.429 182 P HA -0.196 nan 4.420 nan 0.000 0.218 182 P C 0.273 177.348 177.300 -0.375 0.000 1.150 182 P CA 1.454 64.373 63.100 -0.301 0.000 0.841 182 P CB -0.117 31.307 31.700 -0.461 0.000 0.784 183 W N 0.846 122.150 121.300 0.007 0.000 2.283 183 W HA 0.317 4.977 4.660 -0.000 0.000 0.317 183 W C 0.539 177.087 176.519 0.049 0.000 1.042 183 W CA -0.961 56.400 57.345 0.026 0.000 1.348 183 W CB -0.165 29.303 29.460 0.014 0.000 1.216 183 W HN -0.193 nan 8.180 nan 0.000 0.404 184 N N 3.571 122.423 118.700 0.254 0.000 2.374 184 N HA -0.096 4.644 4.740 -0.000 0.000 0.298 184 N C 0.866 176.502 175.510 0.210 0.000 1.273 184 N CA 0.706 53.875 53.050 0.198 0.000 1.093 184 N CB 0.314 38.944 38.487 0.240 0.000 1.486 184 N HN 0.416 nan 8.380 nan 0.000 0.488 185 K N 1.298 121.789 120.400 0.153 0.000 2.211 185 K HA 0.046 4.366 4.320 -0.000 0.000 0.201 185 K C 0.908 177.558 176.600 0.084 0.000 1.052 185 K CA 0.659 57.007 56.287 0.102 0.000 0.973 185 K CB 0.282 32.798 32.500 0.028 0.000 0.766 185 K HN 0.280 nan 8.250 nan 0.000 0.466 186 L N 1.184 122.443 121.223 0.059 0.000 2.599 186 L HA 0.060 4.400 4.340 -0.000 0.000 0.230 186 L C 0.222 177.320 176.870 0.380 0.000 1.141 186 L CA 0.788 55.686 54.840 0.098 0.000 0.877 186 L CB -0.302 41.603 42.059 -0.257 0.000 1.009 186 L HN 0.055 nan 8.230 nan 0.000 0.447 187 K N -0.112 120.489 120.400 0.335 0.000 3.035 187 K HA -0.278 4.042 4.320 -0.000 0.000 0.262 187 K C 0.430 177.195 176.600 0.276 0.000 1.024 187 K CA 0.562 57.024 56.287 0.291 0.000 0.748 187 K CB -2.050 30.621 32.500 0.285 0.000 1.247 187 K HN 0.576 nan 8.250 nan 0.000 0.482 188 H N -0.437 118.680 119.070 0.077 0.000 2.572 188 H HA 0.027 4.583 4.556 -0.000 0.000 0.278 188 H C 0.284 175.567 175.328 -0.075 0.000 1.050 188 H CA 0.377 56.448 56.048 0.039 0.000 1.168 188 H CB 0.492 30.310 29.762 0.093 0.000 1.316 188 H HN 0.189 nan 8.280 nan 0.000 0.610 189 T N -0.604 113.932 114.554 -0.030 0.000 2.786 189 T HA 0.043 4.393 4.350 -0.000 0.000 0.316 189 T C -1.147 173.432 174.700 -0.201 0.000 1.503 189 T CA -0.875 61.097 62.100 -0.214 0.000 1.019 189 T CB 2.697 71.261 68.868 -0.507 0.000 1.415 189 T HN 0.073 nan 8.240 nan 0.000 0.496 190 D N 1.247 121.526 120.400 -0.203 0.000 2.400 190 D HA 0.261 4.901 4.640 -0.000 0.000 0.272 190 D C -0.760 175.512 176.300 -0.047 0.000 1.220 190 D CA -0.291 53.657 54.000 -0.086 0.000 0.897 190 D CB 0.299 41.076 40.800 -0.038 0.000 1.134 190 D HN 0.447 nan 8.370 nan 0.000 0.507 191 Y N 0.604 120.907 120.300 0.005 0.000 2.969 191 Y HA -0.144 4.406 4.550 -0.000 0.000 0.339 191 Y C 0.712 176.770 175.900 0.263 0.000 1.272 191 Y CA 0.102 58.267 58.100 0.108 0.000 1.577 191 Y CB 0.412 38.927 38.460 0.093 0.000 1.234 191 Y HN 0.378 nan 8.280 nan 0.000 0.590 192 W N 7.310 128.926 121.300 0.527 0.000 2.316 192 W HA 0.394 5.054 4.660 -0.000 0.000 0.311 192 W C -1.162 175.570 176.519 0.355 0.000 1.217 192 W CA -0.645 56.865 57.345 0.276 0.000 1.199 192 W CB 0.315 29.947 29.460 0.286 0.000 1.202 192 W HN 0.442 nan 8.180 nan 0.000 0.528 193 Y N 1.869 122.052 120.300 -0.195 0.000 2.818 193 Y HA 0.558 5.108 4.550 -0.000 0.000 0.322 193 Y C 0.088 175.630 175.900 -0.597 0.000 1.323 193 Y CA -1.972 55.976 58.100 -0.252 0.000 1.090 193 Y CB 0.835 39.286 38.460 -0.015 0.000 1.328 193 Y HN 0.502 nan 8.280 nan 0.000 0.482 194 E N -1.124 119.039 120.200 -0.062 0.000 2.444 194 E HA 0.150 4.500 4.350 -0.000 0.000 0.209 194 E C 0.309 176.796 176.600 -0.188 0.000 0.806 194 E CA 0.597 56.900 56.400 -0.162 0.000 1.240 194 E CB 0.858 30.475 29.700 -0.139 0.000 1.238 194 E HN 0.769 nan 8.360 nan 0.000 0.591 195 Q N -0.683 118.941 119.800 -0.293 0.000 2.360 195 Q HA 0.142 4.482 4.340 -0.000 0.000 0.178 195 Q C -0.716 174.968 176.000 -0.526 0.000 0.673 195 Q CA 0.126 55.709 55.803 -0.366 0.000 0.896 195 Q CB 1.299 29.922 28.738 -0.192 0.000 1.234 195 Q HN -0.129 nan 8.270 nan 0.000 0.416 196 D N -0.220 119.983 120.400 -0.328 0.000 2.593 196 D HA 0.191 4.831 4.640 -0.000 0.000 0.251 196 D C 0.350 176.627 176.300 -0.039 0.000 1.140 196 D CA 0.098 53.960 54.000 -0.230 0.000 0.855 196 D CB 1.772 42.505 40.800 -0.111 0.000 1.267 196 D HN 0.198 nan 8.370 nan 0.000 0.532 197 S N 2.686 118.455 115.700 0.115 0.000 2.356 197 S HA -0.172 4.298 4.470 -0.000 0.000 0.223 197 S C 2.098 176.790 174.600 0.153 0.000 1.032 197 S CA 1.011 59.417 58.200 0.343 0.000 1.005 197 S CB -0.301 63.186 63.200 0.478 0.000 0.867 197 S HN 0.490 nan 8.310 nan 0.000 0.449 198 A N 2.495 125.360 122.820 0.075 0.000 1.917 198 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 198 A C 2.263 179.880 177.584 0.054 0.000 1.182 198 A CA 1.854 53.918 52.037 0.045 0.000 0.633 198 A CB -0.596 18.440 19.000 0.061 0.000 0.819 198 A HN 0.619 nan 8.150 nan 0.000 0.448 199 K N -0.698 119.727 120.400 0.043 0.000 2.044 199 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 199 K C 1.964 178.584 176.600 0.034 0.000 1.049 199 K CA 1.428 57.733 56.287 0.030 0.000 0.945 199 K CB -0.176 32.326 32.500 0.003 0.000 0.724 199 K HN 0.583 nan 8.250 nan 0.000 0.440 200 E N -0.338 119.883 120.200 0.034 0.000 2.204 200 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 200 E C -0.155 176.428 176.600 -0.029 0.000 0.989 200 E CA 0.626 57.020 56.400 -0.010 0.000 0.824 200 E CB 0.076 29.760 29.700 -0.026 0.000 0.756 200 E HN 0.258 nan 8.360 nan 0.000 0.477 201 W N 2.022 123.324 121.300 0.003 0.000 2.288 201 W HA 0.251 4.911 4.660 -0.000 0.000 0.325 201 W C -2.070 174.404 176.519 -0.074 0.000 1.019 201 W CA -2.563 54.768 57.345 -0.024 0.000 1.403 201 W CB 0.819 30.198 29.460 -0.134 0.000 1.226 201 W HN -0.122 nan 8.180 nan 0.000 0.391 202 P HA -0.175 nan 4.420 nan 0.000 0.264 202 P C -0.344 176.984 177.300 0.046 0.000 1.173 202 P CA 0.424 63.597 63.100 0.122 0.000 0.761 202 P CB 0.604 32.378 31.700 0.124 0.000 0.794 203 Q N 1.329 121.110 119.800 -0.033 0.000 2.260 203 Q HA 0.400 4.739 4.340 -0.000 0.000 0.238 203 Q C -0.196 175.712 176.000 -0.154 0.000 0.948 203 Q CA -0.573 55.135 55.803 -0.159 0.000 0.895 203 Q CB 0.680 29.340 28.738 -0.132 0.000 1.218 203 Q HN 0.585 nan 8.270 nan 0.000 0.470 204 S N 1.345 116.890 115.700 -0.259 0.000 2.549 204 S HA 0.237 4.707 4.470 -0.000 0.000 0.297 204 S C 0.504 174.986 174.600 -0.198 0.000 1.115 204 S CA -0.782 57.294 58.200 -0.207 0.000 1.059 204 S CB 1.650 64.699 63.200 -0.251 0.000 1.046 204 S HN 0.845 nan 8.310 nan 0.000 0.506 205 K N 1.687 122.012 120.400 -0.126 0.000 2.360 205 K HA -0.089 4.231 4.320 -0.000 0.000 0.201 205 K C 0.793 177.335 176.600 -0.097 0.000 1.046 205 K CA 1.123 57.368 56.287 -0.070 0.000 0.940 205 K CB -0.267 32.215 32.500 -0.029 0.000 0.748 205 K HN 0.617 nan 8.250 nan 0.000 0.465 206 N N 0.335 118.875 118.700 -0.267 0.000 2.515 206 N HA -0.048 4.692 4.740 -0.000 0.000 0.191 206 N C 0.898 176.161 175.510 -0.412 0.000 1.182 206 N CA 0.308 53.055 53.050 -0.505 0.000 0.879 206 N CB -0.081 37.850 38.487 -0.926 0.000 0.984 206 N HN 0.289 nan 8.380 nan 0.000 0.453 207 C N 0.656 119.803 119.300 -0.256 0.000 2.500 207 C HA 0.004 4.464 4.460 -0.000 0.000 0.279 207 C C 2.352 177.484 174.990 0.237 0.000 1.288 207 C CA 0.118 59.026 59.018 -0.184 0.000 1.710 207 C CB -0.461 27.049 27.740 -0.382 0.000 2.052 207 C HN 0.510 nan 8.230 nan 0.000 0.488 208 E N 0.409 120.712 120.200 0.172 0.000 2.045 208 E HA -0.289 4.061 4.350 -0.000 0.000 0.212 208 E C 1.533 178.197 176.600 0.105 0.000 1.039 208 E CA 1.950 58.416 56.400 0.111 0.000 0.860 208 E CB -0.550 29.122 29.700 -0.046 0.000 0.776 208 E HN 0.735 nan 8.360 nan 0.000 0.467 209 Y N 0.874 121.213 120.300 0.065 0.000 2.723 209 Y HA -0.072 4.478 4.550 -0.000 0.000 0.286 209 Y C 0.623 176.622 175.900 0.165 0.000 1.159 209 Y CA 0.750 58.922 58.100 0.121 0.000 1.442 209 Y CB -0.319 38.256 38.460 0.191 0.000 0.959 209 Y HN 0.068 nan 8.280 nan 0.000 0.581 210 E N -0.059 120.323 120.200 0.304 0.000 2.308 210 E HA 0.139 4.489 4.350 -0.000 0.000 0.275 210 E C -1.299 175.437 176.600 0.226 0.000 0.890 210 E CA -0.812 55.752 56.400 0.275 0.000 0.754 210 E CB 1.139 31.045 29.700 0.342 0.000 1.207 210 E HN -0.028 nan 8.360 nan 0.000 0.426 211 D N 4.611 125.065 120.400 0.088 0.000 2.458 211 D HA 0.080 4.720 4.640 -0.000 0.000 0.243 211 D C -2.046 174.123 176.300 -0.218 0.000 1.146 211 D CA -0.739 53.236 54.000 -0.043 0.000 0.877 211 D CB 0.823 41.589 40.800 -0.056 0.000 1.176 211 D HN 0.246 nan 8.370 nan 0.000 0.461 212 P HA -0.022 nan 4.420 nan 0.000 0.278 212 P C -1.511 175.444 177.300 -0.575 0.000 1.270 212 P CA -0.554 61.933 63.100 -1.021 0.000 0.800 212 P CB -0.035 31.134 31.700 -0.884 0.000 1.142 213 P HA -0.192 nan 4.420 nan 0.000 0.205 213 P C -0.423 176.778 177.300 -0.165 0.000 1.203 213 P CA 1.369 64.329 63.100 -0.233 0.000 0.926 213 P CB -0.090 31.518 31.700 -0.153 0.000 0.767 214 N N -0.435 118.176 118.700 -0.149 0.000 3.226 214 N HA -0.079 4.661 4.740 -0.000 0.000 0.262 214 N C 0.511 175.985 175.510 -0.060 0.000 1.083 214 N CA 0.524 53.512 53.050 -0.103 0.000 0.671 214 N CB -1.152 37.276 38.487 -0.098 0.000 1.091 214 N HN 0.255 nan 8.380 nan 0.000 0.582 215 E N 0.584 120.757 120.200 -0.045 0.000 2.424 215 E HA -0.352 3.998 4.350 -0.000 0.000 0.227 215 E C 1.832 178.431 176.600 -0.002 0.000 0.859 215 E CA 2.356 58.748 56.400 -0.013 0.000 0.971 215 E CB -0.855 28.839 29.700 -0.011 0.000 1.027 215 E HN 0.658 nan 8.360 nan 0.000 0.536 216 G N 2.102 110.900 108.800 -0.003 0.000 2.960 216 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.269 216 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.269 216 G C 0.236 175.141 174.900 0.007 0.000 1.073 216 G CA 1.470 46.571 45.100 0.003 0.000 0.743 216 G HN 0.436 nan 8.290 nan 0.000 0.661 217 D N 2.187 122.583 120.400 -0.007 0.000 2.795 217 D HA 0.073 4.713 4.640 -0.000 0.000 0.221 217 D C -1.600 174.707 176.300 0.012 0.000 1.108 217 D CA 0.153 54.145 54.000 -0.013 0.000 0.832 217 D CB 0.342 41.120 40.800 -0.037 0.000 1.183 217 D HN 0.166 nan 8.370 nan 0.000 0.503 218 P HA 0.116 nan 4.420 nan 0.000 0.275 218 P C -0.233 177.105 177.300 0.062 0.000 1.266 218 P CA -0.589 62.542 63.100 0.051 0.000 0.793 218 P CB 0.405 32.121 31.700 0.027 0.000 1.074 219 F N 1.202 121.154 119.950 0.003 0.000 2.471 219 F HA 0.094 4.621 4.527 -0.000 0.000 0.365 219 F C 0.556 176.314 175.800 -0.070 0.000 1.095 219 F CA -0.366 57.642 58.000 0.013 0.000 1.174 219 F CB -0.138 38.911 39.000 0.081 0.000 1.105 219 F HN 0.125 nan 8.300 nan 0.000 0.535 220 D N 6.345 126.272 120.400 -0.789 0.000 2.348 220 D HA -0.061 4.579 4.640 -0.000 0.000 0.259 220 D C 0.462 176.247 176.300 -0.858 0.000 1.296 220 D CA 0.199 53.770 54.000 -0.716 0.000 0.931 220 D CB 0.209 40.716 40.800 -0.488 0.000 1.067 220 D HN 0.611 nan 8.370 nan 0.000 0.503 221 Y N 2.452 122.600 120.300 -0.254 0.000 2.347 221 Y HA 0.233 4.783 4.550 -0.000 0.000 0.294 221 Y C 1.756 177.662 175.900 0.010 0.000 1.117 221 Y CA 0.245 58.354 58.100 0.016 0.000 1.184 221 Y CB -0.404 38.213 38.460 0.262 0.000 1.047 221 Y HN 0.098 nan 8.280 nan 0.000 0.546 222 K N 1.369 121.884 120.400 0.192 0.000 2.574 222 K HA 0.228 4.548 4.320 -0.000 0.000 0.193 222 K C 0.435 177.059 176.600 0.039 0.000 1.035 222 K CA 0.358 56.747 56.287 0.171 0.000 0.982 222 K CB -0.231 32.340 32.500 0.118 0.000 0.795 222 K HN 0.369 nan 8.250 nan 0.000 0.491 223 A N 1.456 124.255 122.820 -0.034 0.000 2.409 223 A HA 0.118 4.438 4.320 -0.000 0.000 0.262 223 A C 0.187 177.770 177.584 -0.002 0.000 1.113 223 A CA -0.189 51.811 52.037 -0.062 0.000 0.790 223 A CB 0.448 19.355 19.000 -0.154 0.000 1.046 223 A HN 0.191 nan 8.150 nan 0.000 0.496 224 Q N 0.573 120.368 119.800 -0.009 0.000 3.138 224 Q HA 0.713 5.053 4.340 -0.000 0.000 0.205 224 Q C -0.396 175.574 176.000 -0.049 0.000 1.131 224 Q CA -0.548 55.263 55.803 0.013 0.000 0.558 224 Q CB 1.120 29.877 28.738 0.031 0.000 4.484 224 Q HN 0.875 nan 8.270 nan 0.000 0.324 225 A N 1.632 124.417 122.820 -0.059 0.000 2.545 225 A HA 0.382 4.702 4.320 -0.000 0.000 0.300 225 A C -1.455 175.980 177.584 -0.249 0.000 1.252 225 A CA -0.605 51.310 52.037 -0.202 0.000 0.753 225 A CB 0.377 19.207 19.000 -0.282 0.000 1.144 225 A HN 0.411 nan 8.150 nan 0.000 0.457 226 D N 1.489 121.706 120.400 -0.305 0.000 2.185 226 D HA 0.634 5.274 4.640 -0.000 0.000 0.247 226 D C -0.556 175.418 176.300 -0.544 0.000 1.027 226 D CA 0.607 54.442 54.000 -0.275 0.000 0.861 226 D CB 1.697 42.418 40.800 -0.132 0.000 1.202 226 D HN 0.523 nan 8.370 nan 0.000 0.453 227 T N 0.918 115.135 114.554 -0.562 0.000 0.630 227 T HA -0.133 4.217 4.350 -0.000 0.000 0.765 227 T C -1.136 172.872 174.700 -1.152 0.000 0.991 227 T CA -0.080 61.633 62.100 -0.646 0.000 4.032 227 T CB -1.208 67.385 68.868 -0.459 0.000 2.278 227 T HN 0.277 nan 8.240 nan 0.000 0.395 228 F N 2.857 122.490 119.950 -0.529 0.000 2.562 228 F HA 0.506 5.033 4.527 -0.000 0.000 0.319 228 F C -0.151 175.239 175.800 -0.683 0.000 1.154 228 F CA -1.168 56.484 58.000 -0.579 0.000 0.931 228 F CB 1.276 39.959 39.000 -0.529 0.000 1.198 228 F HN 0.494 nan 8.300 nan 0.000 0.444 229 Y N 3.821 124.015 120.300 -0.177 0.000 2.650 229 Y HA 0.450 5.000 4.550 -0.000 0.000 0.343 229 Y C 0.439 176.156 175.900 -0.305 0.000 1.078 229 Y CA -0.564 57.392 58.100 -0.241 0.000 1.356 229 Y CB 0.009 38.334 38.460 -0.225 0.000 1.204 229 Y HN 0.496 nan 8.280 nan 0.000 0.508 230 M N 1.788 121.157 119.600 -0.385 0.000 2.363 230 M HA 0.328 4.808 4.480 -0.000 0.000 0.280 230 M C -0.163 175.867 176.300 -0.451 0.000 1.182 230 M CA -0.581 54.461 55.300 -0.431 0.000 0.974 230 M CB 1.096 33.321 32.600 -0.626 0.000 1.452 230 M HN 0.561 nan 8.290 nan 0.000 0.507 231 N N -0.059 118.463 118.700 -0.297 0.000 3.112 231 N HA 0.210 4.950 4.740 -0.000 0.000 0.231 231 N C -2.166 173.322 175.510 -0.037 0.000 1.385 231 N CA -0.267 52.689 53.050 -0.157 0.000 0.790 231 N CB 0.827 39.271 38.487 -0.071 0.000 1.563 231 N HN 0.333 nan 8.380 nan 0.000 0.613 232 V N 2.542 122.474 119.914 0.030 0.000 2.397 232 V HA 0.206 4.326 4.120 -0.000 0.000 0.262 232 V C 1.106 177.251 176.094 0.084 0.000 1.047 232 V CA -0.125 62.235 62.300 0.100 0.000 1.003 232 V CB 0.327 32.269 31.823 0.197 0.000 1.037 232 V HN 0.612 nan 8.190 nan 0.000 0.480 233 E N 2.563 122.799 120.200 0.061 0.000 2.869 233 E HA 0.594 4.944 4.350 -0.000 0.000 0.258 233 E C -0.048 176.585 176.600 0.054 0.000 1.354 233 E CA -0.167 56.264 56.400 0.051 0.000 1.065 233 E CB 1.433 31.156 29.700 0.039 0.000 1.215 233 E HN 0.690 nan 8.360 nan 0.000 0.659 234 S N -1.257 114.469 115.700 0.044 0.000 2.567 234 S HA 0.217 4.687 4.470 -0.000 0.000 0.270 234 S C -0.075 174.545 174.600 0.032 0.000 1.152 234 S CA -0.674 57.551 58.200 0.042 0.000 0.835 234 S CB 1.313 64.539 63.200 0.044 0.000 1.115 234 S HN 0.194 nan 8.310 nan 0.000 0.459 235 V N 2.082 122.013 119.914 0.030 0.000 2.949 235 V HA 0.417 4.537 4.120 -0.000 0.000 0.245 235 V C 2.023 178.129 176.094 0.020 0.000 1.086 235 V CA 1.079 63.392 62.300 0.021 0.000 1.097 235 V CB -0.255 31.578 31.823 0.016 0.000 0.762 235 V HN 1.527 nan 8.190 nan 0.000 0.470 236 G N 0.326 109.142 108.800 0.026 0.000 2.428 236 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.199 236 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.199 236 G C 1.189 176.106 174.900 0.028 0.000 1.005 236 G CA 0.815 45.930 45.100 0.025 0.000 0.671 236 G HN 0.592 nan 8.290 nan 0.000 0.485 237 S N -0.125 115.592 115.700 0.030 0.000 2.441 237 S HA 0.119 4.589 4.470 -0.000 0.000 0.242 237 S C 0.978 175.600 174.600 0.037 0.000 1.018 237 S CA 1.456 59.677 58.200 0.036 0.000 0.988 237 S CB 0.092 63.316 63.200 0.041 0.000 0.778 237 S HN 0.775 nan 8.310 nan 0.000 0.498 238 I N 0.848 121.440 120.570 0.036 0.000 2.802 238 I HA 0.384 4.554 4.170 -0.000 0.000 0.298 238 I C -3.036 173.101 176.117 0.032 0.000 1.176 238 I CA -2.808 58.512 61.300 0.034 0.000 1.025 238 I CB 2.614 40.636 38.000 0.036 0.000 1.243 238 I HN -0.170 nan 8.210 nan 0.000 0.424 239 P HA 0.050 nan 4.420 nan 0.000 0.271 239 P C 1.070 178.391 177.300 0.035 0.000 1.226 239 P CA -0.228 62.889 63.100 0.028 0.000 0.765 239 P CB 0.652 32.365 31.700 0.022 0.000 0.835 240 V N 2.659 122.598 119.914 0.042 0.000 2.353 240 V HA -0.375 3.745 4.120 -0.000 0.000 0.260 240 V C 1.969 178.098 176.094 0.058 0.000 1.091 240 V CA 2.443 64.777 62.300 0.056 0.000 1.088 240 V CB -1.467 30.395 31.823 0.065 0.000 0.672 240 V HN 0.595 nan 8.190 nan 0.000 0.455 241 D N 0.295 120.719 120.400 0.039 0.000 2.087 241 D HA -0.252 4.388 4.640 -0.000 0.000 0.192 241 D C 2.009 178.320 176.300 0.018 0.000 0.993 241 D CA 1.839 55.852 54.000 0.022 0.000 0.828 241 D CB -0.718 40.087 40.800 0.009 0.000 0.968 241 D HN 0.455 nan 8.370 nan 0.000 0.448 242 Q N 0.410 120.222 119.800 0.020 0.000 2.096 242 Q HA -0.072 4.268 4.340 -0.000 0.000 0.204 242 Q C 2.680 178.697 176.000 0.029 0.000 0.982 242 Q CA 0.883 56.697 55.803 0.019 0.000 0.850 242 Q CB -0.806 27.943 28.738 0.019 0.000 0.901 242 Q HN 0.329 nan 8.270 nan 0.000 0.422 243 V N 0.725 120.665 119.914 0.042 0.000 3.099 243 V HA -0.171 3.949 4.120 -0.000 0.000 0.269 243 V C 2.032 178.165 176.094 0.066 0.000 1.150 243 V CA 1.231 63.564 62.300 0.055 0.000 1.165 243 V CB -0.473 31.389 31.823 0.064 0.000 0.756 243 V HN 0.095 nan 8.190 nan 0.000 0.527 244 V N -1.937 118.011 119.914 0.057 0.000 3.484 244 V HA 0.071 4.191 4.120 -0.000 0.000 0.252 244 V C 1.926 178.027 176.094 0.011 0.000 1.282 244 V CA 0.775 63.110 62.300 0.058 0.000 1.104 244 V CB 1.055 32.912 31.823 0.058 0.000 0.868 244 V HN 0.356 nan 8.190 nan 0.000 0.457 245 V N 0.475 120.389 119.914 0.000 0.000 2.283 245 V HA -0.087 4.033 4.120 -0.000 0.000 0.239 245 V C 2.446 178.541 176.094 0.002 0.000 1.035 245 V CA 1.592 63.885 62.300 -0.012 0.000 1.018 245 V CB -0.849 30.966 31.823 -0.013 0.000 0.658 245 V HN 0.360 nan 8.190 nan 0.000 0.459 246 R N 0.855 121.362 120.500 0.011 0.000 2.170 246 R HA -0.132 4.208 4.340 -0.000 0.000 0.242 246 R C 2.357 178.669 176.300 0.020 0.000 1.145 246 R CA 1.445 57.554 56.100 0.015 0.000 0.984 246 R CB -0.892 29.419 30.300 0.020 0.000 0.869 246 R HN 0.628 nan 8.270 nan 0.000 0.455 247 G N 1.885 110.700 108.800 0.026 0.000 2.552 247 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 247 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 247 G C 1.388 176.301 174.900 0.021 0.000 1.240 247 G CA 0.901 46.020 45.100 0.031 0.000 0.796 247 G HN 0.193 nan 8.290 nan 0.000 0.568 248 I N 1.249 121.828 120.570 0.015 0.000 2.381 248 I HA -0.184 3.986 4.170 -0.000 0.000 0.255 248 I C 2.274 178.392 176.117 0.002 0.000 1.140 248 I CA 1.538 62.841 61.300 0.005 0.000 1.404 248 I CB -0.253 37.741 38.000 -0.010 0.000 1.075 248 I HN 0.202 nan 8.210 nan 0.000 0.433 249 D N 0.529 120.931 120.400 0.004 0.000 2.106 249 D HA -0.125 4.515 4.640 -0.000 0.000 0.203 249 D C 2.137 178.442 176.300 0.008 0.000 0.977 249 D CA 1.805 55.808 54.000 0.005 0.000 0.844 249 D CB -0.141 40.662 40.800 0.006 0.000 1.002 249 D HN 0.121 nan 8.370 nan 0.000 0.461 250 T N 1.069 115.631 114.554 0.014 0.000 2.607 250 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 250 T C 1.878 176.584 174.700 0.010 0.000 1.049 250 T CA 1.577 63.687 62.100 0.016 0.000 1.162 250 T CB -0.677 68.205 68.868 0.023 0.000 0.863 250 T HN 0.151 nan 8.240 nan 0.000 0.424 251 L N 1.280 122.508 121.223 0.009 0.000 2.051 251 L HA -0.187 4.153 4.340 -0.000 0.000 0.214 251 L C 2.486 179.356 176.870 0.000 0.000 1.076 251 L CA 1.980 56.822 54.840 0.003 0.000 0.758 251 L CB -0.973 41.087 42.059 0.002 0.000 0.890 251 L HN 0.332 nan 8.230 nan 0.000 0.433 252 Q N -0.465 119.336 119.800 0.001 0.000 1.993 252 Q HA -0.272 4.068 4.340 -0.000 0.000 0.202 252 Q C 2.283 178.283 176.000 -0.000 0.000 0.984 252 Q CA 2.223 58.026 55.803 -0.001 0.000 0.837 252 Q CB -0.144 28.594 28.738 -0.000 0.000 0.902 252 Q HN 0.545 nan 8.270 nan 0.000 0.423 253 K N 0.322 120.723 120.400 0.002 0.000 2.077 253 K HA -0.250 4.069 4.320 -0.000 0.000 0.213 253 K C 2.176 178.775 176.600 -0.002 0.000 1.051 253 K CA 2.070 58.359 56.287 0.002 0.000 0.929 253 K CB -0.132 32.372 32.500 0.007 0.000 0.715 253 K HN 0.187 nan 8.250 nan 0.000 0.451 254 K N 0.455 120.854 120.400 -0.003 0.000 1.987 254 K HA -0.155 4.165 4.320 -0.000 0.000 0.216 254 K C 1.973 178.568 176.600 -0.008 0.000 1.051 254 K CA 1.813 58.095 56.287 -0.008 0.000 0.942 254 K CB -0.443 32.052 32.500 -0.008 0.000 0.722 254 K HN -0.054 nan 8.250 nan 0.000 0.444 255 V N 1.354 121.264 119.914 -0.007 0.000 2.764 255 V HA -0.305 3.815 4.120 -0.000 0.000 0.261 255 V C 2.120 178.210 176.094 -0.006 0.000 1.108 255 V CA 1.938 64.234 62.300 -0.007 0.000 1.129 255 V CB -1.076 30.743 31.823 -0.006 0.000 0.701 255 V HN 0.407 nan 8.190 nan 0.000 0.495 256 A N 0.852 123.669 122.820 -0.005 0.000 1.862 256 A HA -0.080 4.240 4.320 -0.000 0.000 0.211 256 A C 2.433 180.013 177.584 -0.006 0.000 1.220 256 A CA 1.285 53.319 52.037 -0.005 0.000 0.616 256 A CB -0.797 18.201 19.000 -0.003 0.000 0.878 256 A HN 0.668 nan 8.150 nan 0.000 0.453 257 S N -0.274 115.421 115.700 -0.008 0.000 2.520 257 S HA -0.141 4.329 4.470 -0.000 0.000 0.249 257 S C 1.426 176.019 174.600 -0.012 0.000 0.983 257 S CA 1.583 59.776 58.200 -0.011 0.000 0.958 257 S CB -0.557 62.634 63.200 -0.016 0.000 0.750 257 S HN 0.267 nan 8.310 nan 0.000 0.527 258 I N 0.188 120.752 120.570 -0.010 0.000 2.494 258 I HA 0.188 4.358 4.170 -0.000 0.000 0.250 258 I C 2.112 178.225 176.117 -0.008 0.000 1.112 258 I CA 0.337 61.631 61.300 -0.010 0.000 1.438 258 I CB -0.666 37.328 38.000 -0.010 0.000 1.111 258 I HN 0.230 nan 8.210 nan 0.000 0.431 259 L N -0.327 120.892 121.223 -0.007 0.000 2.017 259 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 259 L C 2.346 179.213 176.870 -0.005 0.000 1.073 259 L CA 1.586 56.422 54.840 -0.005 0.000 0.745 259 L CB -0.942 41.115 42.059 -0.004 0.000 0.894 259 L HN 0.190 nan 8.230 nan 0.000 0.432 260 L N -0.496 120.723 121.223 -0.006 0.000 2.012 260 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 260 L C 2.468 179.334 176.870 -0.007 0.000 1.073 260 L CA 2.224 57.060 54.840 -0.005 0.000 0.748 260 L CB -1.002 41.054 42.059 -0.006 0.000 0.891 260 L HN 0.234 nan 8.230 nan 0.000 0.431 261 A N -0.936 121.879 122.820 -0.009 0.000 1.930 261 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 261 A C 2.281 179.860 177.584 -0.008 0.000 1.175 261 A CA 1.585 53.617 52.037 -0.010 0.000 0.627 261 A CB -0.900 18.093 19.000 -0.012 0.000 0.815 261 A HN 0.486 nan 8.150 nan 0.000 0.443 262 L N -0.464 120.754 121.223 -0.007 0.000 2.450 262 L HA -0.147 4.193 4.340 -0.000 0.000 0.224 262 L C 2.376 179.243 176.870 -0.005 0.000 1.149 262 L CA 1.416 56.252 54.840 -0.006 0.000 0.816 262 L CB -0.351 41.705 42.059 -0.005 0.000 0.932 262 L HN 0.420 nan 8.230 nan 0.000 0.449 263 T N -1.493 113.058 114.554 -0.005 0.000 2.904 263 T HA -0.120 4.230 4.350 -0.000 0.000 0.243 263 T C 1.506 176.204 174.700 -0.004 0.000 1.024 263 T CA 0.542 62.640 62.100 -0.004 0.000 1.158 263 T CB -0.009 68.857 68.868 -0.003 0.000 0.867 263 T HN 0.318 nan 8.240 nan 0.000 0.429 264 Q N 0.577 120.375 119.800 -0.004 0.000 2.615 264 Q HA 0.081 4.421 4.340 -0.000 0.000 0.220 264 Q C 1.613 177.610 176.000 -0.005 0.000 0.981 264 Q CA 0.696 56.496 55.803 -0.004 0.000 0.939 264 Q CB -0.290 28.445 28.738 -0.005 0.000 0.982 264 Q HN 0.451 nan 8.270 nan 0.000 0.550 265 M N -0.967 118.630 119.600 -0.005 0.000 2.306 265 M HA 0.053 4.533 4.480 -0.000 0.000 0.292 265 M C 0.260 176.557 176.300 -0.004 0.000 1.018 265 M CA 0.185 55.482 55.300 -0.005 0.000 1.007 265 M CB 0.814 33.411 32.600 -0.006 0.000 1.510 265 M HN -0.048 nan 8.290 nan 0.000 0.537 266 D N 0.265 120.663 120.400 -0.004 0.000 2.271 266 D HA -0.052 4.588 4.640 -0.000 0.000 0.206 266 D C 1.645 177.944 176.300 -0.002 0.000 0.967 266 D CA 0.785 54.783 54.000 -0.003 0.000 0.867 266 D CB 0.281 41.080 40.800 -0.002 0.000 0.960 266 D HN 0.337 nan 8.370 nan 0.000 0.509 267 Q N 0.733 120.531 119.800 -0.002 0.000 2.297 267 Q HA -0.052 4.288 4.340 -0.000 0.000 0.208 267 Q C 0.196 176.195 176.000 -0.002 0.000 0.981 267 Q CA 0.980 56.782 55.803 -0.002 0.000 0.876 267 Q CB 0.168 28.905 28.738 -0.002 0.000 0.921 267 Q HN 0.480 nan 8.270 nan 0.000 0.446 268 D N 0.000 120.398 120.400 -0.003 0.000 6.856 268 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 268 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 268 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683