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 2vcv_1_C DATA FIRST_RESID 4 DATA SEQUENCE KPKLHYFNGR GRMEPIRWLL AAAGVEFEEK FIGSAEDLGK LRNDGSLMFQ DATA SEQUENCE QVPMVEIDGM KLVQTRAILN YIASKYNLYG KDIKERALID MYTEGMADLN DATA SEQUENCE EMILLLPLCR PEEKDAKIAL IKEKTKSRYF PAFEKVLQSH GQDYLVGNKL DATA SEQUENCE SRADISLVEL LYYVEELDSS LISNFPLLKA LKTRISNLPT VKKFLQPGSP DATA SEQUENCE RKPPADAKAL EEARKIFRF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.651 176.600 0.085 0.000 0.988 4 K CA 0.000 56.330 56.287 0.071 0.000 0.838 4 K CB 0.000 32.526 32.500 0.043 0.000 1.064 5 P HA 0.048 nan 4.420 nan 0.000 0.268 5 P C -1.244 176.107 177.300 0.085 0.000 1.205 5 P CA -0.181 62.981 63.100 0.103 0.000 0.771 5 P CB 0.526 32.292 31.700 0.111 0.000 0.858 6 K N 3.032 123.454 120.400 0.037 0.000 2.358 6 K HA 0.394 4.715 4.320 0.000 0.000 0.260 6 K C -0.959 175.583 176.600 -0.096 0.000 0.956 6 K CA -0.427 55.832 56.287 -0.046 0.000 0.834 6 K CB 0.408 32.859 32.500 -0.082 0.000 1.102 6 K HN 0.366 nan 8.250 nan 0.000 0.431 7 L N 5.463 126.601 121.223 -0.141 0.000 2.257 7 L HA 0.337 4.677 4.340 0.000 0.000 0.290 7 L C -0.098 176.674 176.870 -0.163 0.000 1.044 7 L CA -0.779 53.992 54.840 -0.115 0.000 0.810 7 L CB 0.749 42.726 42.059 -0.136 0.000 1.193 7 L HN 0.551 nan 8.230 nan 0.000 0.425 8 H N 4.220 123.330 119.070 0.068 0.000 2.597 8 H HA 0.446 5.003 4.556 0.001 0.000 0.303 8 H C -1.220 174.291 175.328 0.305 0.000 1.057 8 H CA -0.178 55.955 56.048 0.142 0.000 1.261 8 H CB 1.560 31.396 29.762 0.123 0.000 1.397 8 H HN 0.502 nan 8.280 nan 0.000 0.461 9 Y N 2.393 122.836 120.300 0.238 0.000 2.779 9 Y HA 0.126 4.676 4.550 -0.000 0.000 0.340 9 Y C -1.097 175.037 175.900 0.389 0.000 1.252 9 Y CA -1.622 56.625 58.100 0.245 0.000 1.072 9 Y CB 0.876 39.352 38.460 0.027 0.000 1.343 9 Y HN 0.415 nan 8.280 nan 0.000 0.450 10 F N 0.867 120.853 119.950 0.060 0.000 2.399 10 F HA 0.395 4.922 4.527 -0.000 0.000 0.313 10 F C 0.451 176.414 175.800 0.271 0.000 1.202 10 F CA -0.769 57.347 58.000 0.194 0.000 1.192 10 F CB 0.297 39.396 39.000 0.164 0.000 1.256 10 F HN 0.419 nan 8.300 nan 0.000 0.558 11 N N 1.312 120.149 118.700 0.228 0.000 2.549 11 N HA 0.424 5.165 4.740 0.000 0.000 0.267 11 N C -0.386 175.149 175.510 0.041 0.000 1.182 11 N CA 0.467 53.366 53.050 -0.252 0.000 1.019 11 N CB -0.235 37.875 38.487 -0.628 0.000 1.380 11 N HN 1.057 nan 8.380 nan 0.000 0.505 12 G N 1.590 110.337 108.800 -0.089 0.000 2.338 12 G HA2 0.115 4.075 3.960 0.000 0.000 0.295 12 G HA3 0.115 4.075 3.960 0.000 0.000 0.295 12 G C 0.420 175.256 174.900 -0.107 0.000 1.461 12 G CA -0.682 44.422 45.100 0.007 0.000 0.817 12 G HN 0.357 nan 8.290 nan 0.000 0.556 13 R N -0.119 120.407 120.500 0.044 0.000 2.126 13 R HA 0.215 4.556 4.340 0.000 0.000 0.224 13 R C 2.243 178.548 176.300 0.008 0.000 1.128 13 R CA 2.183 58.309 56.100 0.043 0.000 0.895 13 R CB -0.875 29.451 30.300 0.044 0.000 0.817 13 R HN 1.663 nan 8.270 nan 0.000 0.435 14 G N 0.218 109.096 108.800 0.131 0.000 2.634 14 G HA2 -0.400 3.561 3.960 0.000 0.000 0.309 14 G HA3 -0.400 3.561 3.960 0.000 0.000 0.309 14 G C 0.480 175.381 174.900 0.001 0.000 1.265 14 G CA 0.822 46.058 45.100 0.226 0.000 0.998 14 G HN 0.451 nan 8.290 nan 0.000 0.551 15 R N -0.632 119.807 120.500 -0.102 0.000 2.280 15 R HA 0.272 4.612 4.340 0.000 0.000 0.195 15 R C 2.423 178.501 176.300 -0.370 0.000 0.935 15 R CA 0.873 56.857 56.100 -0.192 0.000 1.033 15 R CB -0.034 30.204 30.300 -0.104 0.000 0.964 15 R HN 0.403 nan 8.270 nan 0.000 0.489 16 M N 0.939 120.094 119.600 -0.743 0.000 2.506 16 M HA -0.002 4.478 4.480 0.000 0.000 0.260 16 M C 1.687 177.825 176.300 -0.270 0.000 1.104 16 M CA 1.395 56.308 55.300 -0.645 0.000 1.112 16 M CB 0.210 32.188 32.600 -1.038 0.000 1.401 16 M HN -0.129 nan 8.290 nan 0.000 0.473 17 E N 0.439 120.567 120.200 -0.121 0.000 2.077 17 E HA -0.103 4.247 4.350 0.000 0.000 0.193 17 E C -0.957 175.765 176.600 0.202 0.000 0.989 17 E CA 1.607 58.085 56.400 0.131 0.000 0.800 17 E CB -1.163 28.696 29.700 0.265 0.000 0.746 17 E HN 0.323 nan 8.360 nan 0.000 0.452 18 P HA -0.126 nan 4.420 nan 0.000 0.218 18 P C 0.968 178.261 177.300 -0.013 0.000 1.148 18 P CA 1.246 64.351 63.100 0.008 0.000 0.822 18 P CB -0.011 31.653 31.700 -0.061 0.000 0.784 19 I N -1.194 119.328 120.570 -0.080 0.000 2.353 19 I HA -0.155 4.015 4.170 0.000 0.000 0.248 19 I C 2.559 178.521 176.117 -0.258 0.000 1.119 19 I CA 1.092 62.298 61.300 -0.158 0.000 1.417 19 I CB -0.383 37.504 38.000 -0.188 0.000 1.078 19 I HN -0.167 nan 8.210 nan 0.000 0.421 20 R N -0.005 120.356 120.500 -0.232 0.000 2.080 20 R HA -0.208 4.132 4.340 0.000 0.000 0.236 20 R C 2.153 178.174 176.300 -0.465 0.000 1.137 20 R CA 2.063 57.973 56.100 -0.316 0.000 0.943 20 R CB -0.561 29.787 30.300 0.080 0.000 0.846 20 R HN 0.305 nan 8.270 nan 0.000 0.431 21 W N 0.812 121.802 121.300 -0.518 0.000 2.318 21 W HA -0.214 4.447 4.660 0.001 0.000 0.313 21 W C 2.138 178.354 176.519 -0.507 0.000 1.221 21 W CA 0.936 57.867 57.345 -0.691 0.000 1.266 21 W CB -0.646 28.644 29.460 -0.284 0.000 1.150 21 W HN 0.102 nan 8.180 nan 0.000 0.496 22 L N -0.148 121.020 121.223 -0.092 0.000 2.005 22 L HA -0.142 4.198 4.340 0.000 0.000 0.207 22 L C 2.248 179.007 176.870 -0.186 0.000 1.072 22 L CA 1.817 56.588 54.840 -0.115 0.000 0.744 22 L CB -1.328 40.673 42.059 -0.096 0.000 0.895 22 L HN -0.024 nan 8.230 nan 0.000 0.433 23 L N -0.653 120.438 121.223 -0.221 0.000 2.013 23 L HA -0.289 4.051 4.340 0.000 0.000 0.212 23 L C 2.639 179.411 176.870 -0.162 0.000 1.073 23 L CA 1.555 56.273 54.840 -0.202 0.000 0.753 23 L CB -0.933 41.010 42.059 -0.194 0.000 0.890 23 L HN 0.416 nan 8.230 nan 0.000 0.432 24 A N -0.301 122.412 122.820 -0.178 0.000 1.877 24 A HA -0.173 4.147 4.320 0.000 0.000 0.216 24 A C 2.504 179.960 177.584 -0.212 0.000 1.186 24 A CA 1.733 53.651 52.037 -0.198 0.000 0.620 24 A CB -0.792 17.918 19.000 -0.483 0.000 0.822 24 A HN 0.428 nan 8.150 nan 0.000 0.443 25 A N -0.310 122.366 122.820 -0.240 0.000 1.978 25 A HA 0.171 4.491 4.320 0.000 0.000 0.220 25 A C 2.294 179.808 177.584 -0.117 0.000 1.170 25 A CA 1.905 53.866 52.037 -0.127 0.000 0.636 25 A CB -0.769 18.198 19.000 -0.055 0.000 0.810 25 A HN 1.117 nan 8.150 nan 0.000 0.448 26 A N -1.810 120.902 122.820 -0.181 0.000 2.238 26 A HA 0.403 4.723 4.320 0.000 0.000 0.208 26 A C 1.768 179.199 177.584 -0.255 0.000 1.177 26 A CA 1.189 53.080 52.037 -0.245 0.000 0.804 26 A CB -0.943 17.788 19.000 -0.449 0.000 0.823 26 A HN 1.909 nan 8.150 nan 0.000 0.482 27 G N -1.407 107.283 108.800 -0.184 0.000 2.147 27 G HA2 -0.177 3.784 3.960 0.000 0.000 0.244 27 G HA3 -0.177 3.784 3.960 0.000 0.000 0.244 27 G C 0.011 174.828 174.900 -0.138 0.000 1.005 27 G CA 0.156 45.178 45.100 -0.131 0.000 0.713 27 G HN 0.859 nan 8.290 nan 0.000 0.515 28 V N 1.360 121.170 119.914 -0.173 0.000 2.350 28 V HA 0.332 4.452 4.120 0.000 0.000 0.276 28 V C 0.658 176.762 176.094 0.017 0.000 1.028 28 V CA -0.908 61.322 62.300 -0.117 0.000 0.860 28 V CB 1.309 32.991 31.823 -0.234 0.000 0.990 28 V HN 0.429 nan 8.190 nan 0.000 0.453 29 E N 5.415 125.603 120.200 -0.019 0.000 2.376 29 E HA 0.371 4.722 4.350 0.000 0.000 0.266 29 E C -0.804 175.804 176.600 0.014 0.000 1.009 29 E CA 0.087 56.437 56.400 -0.083 0.000 0.902 29 E CB 0.646 30.294 29.700 -0.086 0.000 0.972 29 E HN 0.622 nan 8.360 nan 0.000 0.439 30 F N -0.833 119.092 119.950 -0.041 0.000 2.588 30 F HA 0.556 5.083 4.527 0.001 0.000 0.314 30 F C -0.348 175.419 175.800 -0.055 0.000 1.069 30 F CA -1.384 56.591 58.000 -0.043 0.000 0.931 30 F CB 1.144 40.116 39.000 -0.046 0.000 1.260 30 F HN 0.172 nan 8.300 nan 0.000 0.465 31 E N 1.032 121.322 120.200 0.149 0.000 2.214 31 E HA 0.401 4.751 4.350 0.000 0.000 0.274 31 E C -1.181 175.441 176.600 0.036 0.000 0.977 31 E CA -0.923 55.491 56.400 0.024 0.000 0.827 31 E CB 1.864 31.542 29.700 -0.037 0.000 1.130 31 E HN 0.653 nan 8.360 nan 0.000 0.394 32 E N 1.732 121.857 120.200 -0.126 0.000 2.212 32 E HA 0.299 4.649 4.350 0.000 0.000 0.268 32 E C -0.866 175.388 176.600 -0.576 0.000 0.902 32 E CA -0.787 55.402 56.400 -0.351 0.000 0.779 32 E CB 2.189 31.606 29.700 -0.471 0.000 1.172 32 E HN 0.127 nan 8.360 nan 0.000 0.409 33 K N 3.236 123.302 120.400 -0.556 0.000 2.394 33 K HA 0.302 4.622 4.320 0.000 0.000 0.260 33 K C -1.378 175.062 176.600 -0.267 0.000 0.967 33 K CA -0.530 55.507 56.287 -0.417 0.000 0.855 33 K CB 0.518 32.841 32.500 -0.294 0.000 1.101 33 K HN 0.251 nan 8.250 nan 0.000 0.433 34 F N 4.419 124.418 119.950 0.080 0.000 2.412 34 F HA 0.317 4.844 4.527 0.000 0.000 0.348 34 F C 0.661 176.544 175.800 0.138 0.000 1.102 34 F CA -0.801 57.275 58.000 0.126 0.000 1.196 34 F CB 0.606 39.677 39.000 0.119 0.000 1.144 34 F HN 0.314 nan 8.300 nan 0.000 0.541 35 I N 3.090 123.890 120.570 0.383 0.000 2.329 35 I HA 0.149 4.319 4.170 0.000 0.000 0.295 35 I C 1.234 177.457 176.117 0.178 0.000 1.109 35 I CA 0.297 61.741 61.300 0.240 0.000 1.297 35 I CB 0.378 38.520 38.000 0.236 0.000 1.433 35 I HN 0.901 nan 8.210 nan 0.000 0.509 36 G N 4.157 113.030 108.800 0.121 0.000 2.662 36 G HA2 0.060 4.020 3.960 0.000 0.000 0.212 36 G HA3 0.060 4.020 3.960 0.000 0.000 0.212 36 G C 0.423 175.321 174.900 -0.003 0.000 1.141 36 G CA 0.324 45.468 45.100 0.074 0.000 0.797 36 G HN 0.587 nan 8.290 nan 0.000 0.531 37 S N -1.900 113.780 115.700 -0.034 0.000 2.588 37 S HA 0.664 5.135 4.470 0.000 0.000 0.275 37 S C 0.963 175.490 174.600 -0.121 0.000 1.130 37 S CA 0.216 58.373 58.200 -0.072 0.000 0.855 37 S CB 1.642 64.819 63.200 -0.037 0.000 1.116 37 S HN 0.489 nan 8.310 nan 0.000 0.472 38 A N 1.022 123.760 122.820 -0.138 0.000 1.978 38 A HA -0.073 4.247 4.320 0.000 0.000 0.220 38 A C 1.816 179.347 177.584 -0.088 0.000 1.170 38 A CA 2.081 54.031 52.037 -0.145 0.000 0.636 38 A CB -1.216 17.712 19.000 -0.120 0.000 0.810 38 A HN 0.917 nan 8.150 nan 0.000 0.448 39 E N 0.407 120.572 120.200 -0.058 0.000 2.097 39 E HA -0.190 4.160 4.350 0.000 0.000 0.196 39 E C 1.596 178.184 176.600 -0.020 0.000 1.000 39 E CA 1.573 57.954 56.400 -0.031 0.000 0.804 39 E CB -0.201 29.488 29.700 -0.020 0.000 0.740 39 E HN 0.596 nan 8.360 nan 0.000 0.454 40 D N -0.158 120.231 120.400 -0.019 0.000 2.078 40 D HA -0.155 4.485 4.640 0.000 0.000 0.193 40 D C 1.938 178.244 176.300 0.009 0.000 0.990 40 D CA 0.726 54.732 54.000 0.010 0.000 0.827 40 D CB -0.444 40.375 40.800 0.031 0.000 0.975 40 D HN 0.079 nan 8.370 nan 0.000 0.451 41 L N 0.929 122.134 121.223 -0.030 0.000 2.042 41 L HA -0.039 4.301 4.340 0.000 0.000 0.210 41 L C 2.170 179.043 176.870 0.005 0.000 1.076 41 L CA 2.119 56.952 54.840 -0.013 0.000 0.749 41 L CB -0.925 41.069 42.059 -0.109 0.000 0.893 41 L HN 0.081 nan 8.230 nan 0.000 0.432 42 G N -0.991 107.800 108.800 -0.015 0.000 2.418 42 G HA2 -0.330 3.630 3.960 0.000 0.000 0.217 42 G HA3 -0.330 3.630 3.960 0.000 0.000 0.217 42 G C 1.723 176.623 174.900 0.001 0.000 1.158 42 G CA 0.828 45.925 45.100 -0.005 0.000 0.771 42 G HN 0.440 nan 8.290 nan 0.000 0.545 43 K N -0.110 120.291 120.400 0.001 0.000 2.097 43 K HA 0.067 4.387 4.320 0.000 0.000 0.206 43 K C 2.475 179.074 176.600 -0.001 0.000 1.049 43 K CA 0.737 57.026 56.287 0.003 0.000 0.933 43 K CB -0.227 32.279 32.500 0.010 0.000 0.717 43 K HN 0.336 nan 8.250 nan 0.000 0.442 44 L N 0.270 121.494 121.223 0.001 0.000 2.093 44 L HA -0.130 4.211 4.340 0.000 0.000 0.208 44 L C 2.538 179.399 176.870 -0.016 0.000 1.085 44 L CA 1.118 55.946 54.840 -0.021 0.000 0.755 44 L CB -0.218 41.833 42.059 -0.014 0.000 0.904 44 L HN 0.148 nan 8.230 nan 0.000 0.435 45 R N -0.083 120.420 120.500 0.005 0.000 2.092 45 R HA -0.090 4.250 4.340 0.000 0.000 0.231 45 R C 1.652 177.950 176.300 -0.003 0.000 1.119 45 R CA 1.397 57.503 56.100 0.009 0.000 0.970 45 R CB -0.313 30.003 30.300 0.027 0.000 0.864 45 R HN 0.514 nan 8.270 nan 0.000 0.440 46 N N 0.218 118.915 118.700 -0.004 0.000 2.467 46 N HA -0.058 4.682 4.740 0.000 0.000 0.184 46 N C 0.443 175.944 175.510 -0.014 0.000 1.106 46 N CA 0.004 53.050 53.050 -0.007 0.000 0.892 46 N CB 0.256 38.741 38.487 -0.004 0.000 0.969 46 N HN 0.119 nan 8.380 nan 0.000 0.454 47 D N 0.315 120.703 120.400 -0.020 0.000 2.224 47 D HA -0.006 4.634 4.640 0.000 0.000 0.205 47 D C 1.547 177.827 176.300 -0.034 0.000 0.965 47 D CA 0.852 54.836 54.000 -0.028 0.000 0.852 47 D CB -0.121 40.655 40.800 -0.041 0.000 0.947 47 D HN 0.333 nan 8.370 nan 0.000 0.494 48 G N 0.010 108.787 108.800 -0.038 0.000 2.136 48 G HA2 -0.295 3.665 3.960 0.000 0.000 0.242 48 G HA3 -0.295 3.665 3.960 0.000 0.000 0.242 48 G C 1.179 176.040 174.900 -0.065 0.000 0.989 48 G CA 0.711 45.782 45.100 -0.048 0.000 0.682 48 G HN 0.309 nan 8.290 nan 0.000 0.522 49 S N -0.710 114.948 115.700 -0.070 0.000 2.478 49 S HA 0.290 4.760 4.470 0.000 0.000 0.222 49 S C 0.976 175.522 174.600 -0.090 0.000 1.008 49 S CA 0.333 58.478 58.200 -0.091 0.000 0.928 49 S CB 0.162 63.285 63.200 -0.127 0.000 0.781 49 S HN 0.479 nan 8.310 nan 0.000 0.518 50 L N 2.034 123.215 121.223 -0.070 0.000 2.283 50 L HA 0.408 4.748 4.340 0.000 0.000 0.281 50 L C 1.061 177.868 176.870 -0.105 0.000 1.033 50 L CA -0.191 54.620 54.840 -0.049 0.000 0.848 50 L CB 0.810 42.877 42.059 0.013 0.000 1.226 50 L HN 0.179 nan 8.230 nan 0.000 0.429 51 M N 2.234 121.704 119.600 -0.218 0.000 2.144 51 M HA -0.163 4.318 4.480 0.000 0.000 0.260 51 M C 0.389 176.311 176.300 -0.631 0.000 1.067 51 M CA 2.294 57.300 55.300 -0.490 0.000 1.095 51 M CB 0.159 32.317 32.600 -0.736 0.000 1.365 51 M HN 0.477 nan 8.290 nan 0.000 0.406 52 F N 0.916 120.880 119.950 0.023 0.000 2.735 52 F HA 0.209 4.736 4.527 0.000 0.000 0.304 52 F C 0.782 176.607 175.800 0.042 0.000 1.119 52 F CA -0.450 57.568 58.000 0.030 0.000 1.280 52 F CB -0.402 38.616 39.000 0.030 0.000 0.994 52 F HN 0.328 nan 8.300 nan 0.000 0.520 53 Q N -0.213 119.663 119.800 0.126 0.000 2.407 53 Q HA -0.307 4.033 4.340 0.000 0.000 0.277 53 Q C -0.932 175.162 176.000 0.157 0.000 1.161 53 Q CA 1.106 56.976 55.803 0.112 0.000 0.924 53 Q CB -2.279 26.515 28.738 0.093 0.000 1.318 53 Q HN 0.592 nan 8.270 nan 0.000 0.513 54 Q N 0.002 119.913 119.800 0.184 0.000 2.351 54 Q HA 0.782 5.122 4.340 0.000 0.000 0.273 54 Q C 0.012 176.132 176.000 0.199 0.000 1.077 54 Q CA -0.428 55.493 55.803 0.197 0.000 0.843 54 Q CB 2.476 31.324 28.738 0.183 0.000 1.367 54 Q HN 0.314 nan 8.270 nan 0.000 0.449 55 V N -2.261 117.793 119.914 0.234 0.000 3.096 55 V HA 0.653 4.773 4.120 0.000 0.000 0.319 55 V C -2.565 173.696 176.094 0.277 0.000 1.103 55 V CA -2.679 59.789 62.300 0.280 0.000 1.016 55 V CB 0.729 32.795 31.823 0.406 0.000 1.090 55 V HN 0.594 nan 8.190 nan 0.000 0.449 56 P HA 0.238 nan 4.420 nan 0.000 0.266 56 P C -0.637 176.748 177.300 0.142 0.000 1.195 56 P CA 0.144 63.340 63.100 0.160 0.000 0.768 56 P CB 0.233 31.883 31.700 -0.083 0.000 0.838 57 M N 3.116 122.817 119.600 0.167 0.000 2.386 57 M HA 0.403 4.883 4.480 0.000 0.000 0.293 57 M C -1.968 174.428 176.300 0.160 0.000 1.120 57 M CA -0.873 54.500 55.300 0.122 0.000 0.909 57 M CB 2.299 34.943 32.600 0.072 0.000 1.661 57 M HN -0.003 nan 8.290 nan 0.000 0.452 58 V N 4.141 124.114 119.914 0.097 0.000 2.531 58 V HA 0.395 4.516 4.120 0.000 0.000 0.301 58 V C -0.496 175.643 176.094 0.075 0.000 1.034 58 V CA -0.782 61.572 62.300 0.091 0.000 0.865 58 V CB 2.042 33.876 31.823 0.018 0.000 0.995 58 V HN 0.787 nan 8.190 nan 0.000 0.424 59 E N 4.958 125.230 120.200 0.120 0.000 2.105 59 E HA 0.554 4.904 4.350 0.000 0.000 0.285 59 E C -0.777 175.852 176.600 0.048 0.000 1.055 59 E CA -0.114 56.331 56.400 0.076 0.000 0.843 59 E CB 1.971 31.745 29.700 0.123 0.000 1.067 59 E HN 0.574 nan 8.360 nan 0.000 0.398 60 I N 2.896 123.471 120.570 0.009 0.000 2.586 60 I HA 0.086 4.256 4.170 0.000 0.000 0.288 60 I C -1.168 174.946 176.117 -0.006 0.000 1.147 60 I CA -0.411 60.908 61.300 0.031 0.000 1.047 60 I CB 1.263 39.301 38.000 0.063 0.000 1.244 60 I HN 0.371 nan 8.210 nan 0.000 0.429 61 D N 5.781 126.212 120.400 0.052 0.000 2.708 61 D HA -0.193 4.448 4.640 0.000 0.000 0.236 61 D C 0.982 177.282 176.300 0.000 0.000 1.146 61 D CA 1.737 55.767 54.000 0.049 0.000 0.662 61 D CB -1.150 39.722 40.800 0.119 0.000 1.059 61 D HN 1.265 nan 8.370 nan 0.000 0.428 62 G N -1.228 107.569 108.800 -0.005 0.000 2.162 62 G HA2 -0.351 3.610 3.960 0.000 0.000 0.260 62 G HA3 -0.351 3.610 3.960 0.000 0.000 0.260 62 G C 0.338 175.212 174.900 -0.044 0.000 0.976 62 G CA 0.664 45.754 45.100 -0.016 0.000 0.655 62 G HN 0.455 nan 8.290 nan 0.000 0.533 63 M N -0.344 119.210 119.600 -0.077 0.000 2.336 63 M HA 0.423 4.904 4.480 0.000 0.000 0.342 63 M C 0.213 176.465 176.300 -0.080 0.000 1.128 63 M CA -0.455 54.780 55.300 -0.108 0.000 1.016 63 M CB 1.814 34.289 32.600 -0.208 0.000 1.665 63 M HN -0.012 nan 8.290 nan 0.000 0.445 64 K N 3.448 123.806 120.400 -0.071 0.000 2.229 64 K HA 0.439 4.759 4.320 0.000 0.000 0.247 64 K C -1.021 175.541 176.600 -0.063 0.000 1.117 64 K CA -0.125 56.127 56.287 -0.057 0.000 1.036 64 K CB 0.303 32.765 32.500 -0.063 0.000 1.654 64 K HN 0.585 nan 8.250 nan 0.000 0.405 65 L N 2.902 124.089 121.223 -0.060 0.000 2.319 65 L HA 0.289 4.629 4.340 0.000 0.000 0.280 65 L C -0.200 176.668 176.870 -0.003 0.000 1.099 65 L CA -0.448 54.360 54.840 -0.053 0.000 0.828 65 L CB 1.135 43.141 42.059 -0.088 0.000 1.150 65 L HN 0.213 nan 8.230 nan 0.000 0.442 66 V N 3.607 123.533 119.914 0.020 0.000 3.046 66 V HA 0.492 4.612 4.120 0.000 0.000 0.316 66 V C -0.951 175.209 176.094 0.111 0.000 1.104 66 V CA -0.398 61.947 62.300 0.074 0.000 1.006 66 V CB 2.019 33.890 31.823 0.080 0.000 1.058 66 V HN 0.831 nan 8.190 nan 0.000 0.440 67 Q N 1.799 121.671 119.800 0.121 0.000 2.344 67 Q HA -0.127 4.213 4.340 0.000 0.000 0.269 67 Q C 0.832 176.858 176.000 0.042 0.000 1.142 67 Q CA 0.840 56.698 55.803 0.091 0.000 0.604 67 Q CB -1.310 27.497 28.738 0.115 0.000 0.724 67 Q HN 1.062 nan 8.270 nan 0.000 0.319 68 T N 1.916 116.476 114.554 0.011 0.000 2.624 68 T HA -0.257 4.094 4.350 0.000 0.000 0.268 68 T C 1.708 176.402 174.700 -0.011 0.000 1.041 68 T CA 1.994 64.080 62.100 -0.023 0.000 1.159 68 T CB -0.016 68.822 68.868 -0.050 0.000 0.863 68 T HN 0.442 nan 8.240 nan 0.000 0.434 69 R N 0.692 121.192 120.500 0.001 0.000 2.127 69 R HA 0.002 4.342 4.340 0.000 0.000 0.238 69 R C 2.779 179.101 176.300 0.037 0.000 1.134 69 R CA 1.233 57.338 56.100 0.009 0.000 0.975 69 R CB -0.432 29.877 30.300 0.015 0.000 0.865 69 R HN 0.413 nan 8.270 nan 0.000 0.447 70 A N 0.851 123.704 122.820 0.054 0.000 1.929 70 A HA -0.094 4.226 4.320 0.000 0.000 0.216 70 A C 2.074 179.715 177.584 0.095 0.000 1.176 70 A CA 1.013 53.098 52.037 0.080 0.000 0.628 70 A CB -0.272 18.774 19.000 0.078 0.000 0.816 70 A HN 0.158 nan 8.150 nan 0.000 0.444 71 I N -0.526 120.081 120.570 0.062 0.000 2.252 71 I HA -0.211 3.959 4.170 0.000 0.000 0.245 71 I C 2.374 178.544 176.117 0.089 0.000 1.102 71 I CA 0.903 62.245 61.300 0.070 0.000 1.385 71 I CB -0.237 37.773 38.000 0.017 0.000 1.064 71 I HN 0.268 nan 8.210 nan 0.000 0.414 72 L N 0.331 121.569 121.223 0.026 0.000 2.027 72 L HA -0.207 4.133 4.340 0.000 0.000 0.206 72 L C 2.334 179.184 176.870 -0.034 0.000 1.074 72 L CA 1.242 56.068 54.840 -0.024 0.000 0.745 72 L CB -0.714 41.304 42.059 -0.069 0.000 0.898 72 L HN 0.278 nan 8.230 nan 0.000 0.433 73 N N -0.496 118.205 118.700 0.002 0.000 2.094 73 N HA -0.282 4.458 4.740 0.000 0.000 0.191 73 N C 1.684 177.288 175.510 0.157 0.000 1.023 73 N CA 1.584 54.677 53.050 0.072 0.000 0.857 73 N CB -0.569 38.037 38.487 0.198 0.000 1.013 73 N HN 0.356 nan 8.380 nan 0.000 0.426 74 Y N 1.194 121.529 120.300 0.059 0.000 2.145 74 Y HA -0.044 4.506 4.550 0.000 0.000 0.286 74 Y C 2.152 178.088 175.900 0.060 0.000 1.145 74 Y CA 1.318 59.453 58.100 0.058 0.000 1.148 74 Y CB -0.345 38.138 38.460 0.039 0.000 0.981 74 Y HN -0.011 nan 8.280 nan 0.000 0.507 75 I N 0.147 120.762 120.570 0.075 0.000 2.179 75 I HA -0.314 3.856 4.170 0.000 0.000 0.242 75 I C 2.697 178.859 176.117 0.075 0.000 1.088 75 I CA 1.238 62.593 61.300 0.093 0.000 1.357 75 I CB -0.814 37.266 38.000 0.133 0.000 1.051 75 I HN 0.333 nan 8.210 nan 0.000 0.409 76 A N 0.069 122.887 122.820 -0.003 0.000 1.908 76 A HA -0.210 4.111 4.320 0.000 0.000 0.218 76 A C 2.498 180.118 177.584 0.060 0.000 1.181 76 A CA 2.290 54.307 52.037 -0.034 0.000 0.627 76 A CB -0.778 18.052 19.000 -0.283 0.000 0.818 76 A HN 0.377 nan 8.150 nan 0.000 0.445 77 S N -0.663 115.098 115.700 0.101 0.000 2.348 77 S HA -0.169 4.301 4.470 0.000 0.000 0.221 77 S C 2.045 176.560 174.600 -0.141 0.000 1.033 77 S CA 1.648 59.879 58.200 0.052 0.000 1.010 77 S CB -0.280 62.934 63.200 0.023 0.000 0.891 77 S HN 0.678 nan 8.310 nan 0.000 0.442 78 K N -0.140 120.054 120.400 -0.343 0.000 2.152 78 K HA -0.128 4.192 4.320 0.000 0.000 0.206 78 K C 0.547 176.789 176.600 -0.597 0.000 1.048 78 K CA 1.345 57.291 56.287 -0.568 0.000 0.933 78 K CB -0.113 31.860 32.500 -0.878 0.000 0.721 78 K HN 0.424 nan 8.250 nan 0.000 0.447 79 Y N 0.463 120.697 120.300 -0.111 0.000 2.607 79 Y HA 0.247 4.798 4.550 0.001 0.000 0.266 79 Y C -0.451 175.415 175.900 -0.056 0.000 1.178 79 Y CA -0.341 57.715 58.100 -0.074 0.000 1.226 79 Y CB -0.178 38.242 38.460 -0.067 0.000 1.144 79 Y HN 0.172 nan 8.280 nan 0.000 0.528 80 N N 0.158 118.874 118.700 0.028 0.000 2.735 80 N HA -0.226 4.514 4.740 0.000 0.000 0.248 80 N C -0.272 175.256 175.510 0.030 0.000 1.083 80 N CA 0.393 53.454 53.050 0.019 0.000 0.703 80 N CB -1.448 37.036 38.487 -0.004 0.000 1.005 80 N HN 0.358 nan 8.380 nan 0.000 0.550 81 L N -0.512 120.742 121.223 0.051 0.000 2.872 81 L HA 0.198 4.538 4.340 0.000 0.000 0.245 81 L C 0.325 177.224 176.870 0.047 0.000 1.211 81 L CA -0.026 54.825 54.840 0.018 0.000 1.013 81 L CB 0.131 42.185 42.059 -0.009 0.000 1.326 81 L HN 0.282 nan 8.230 nan 0.000 0.525 82 Y N 0.754 121.026 120.300 -0.045 0.000 2.719 82 Y HA 0.500 5.050 4.550 0.001 0.000 0.251 82 Y C 0.922 176.789 175.900 -0.056 0.000 1.159 82 Y CA -0.621 57.451 58.100 -0.048 0.000 1.166 82 Y CB 0.306 38.738 38.460 -0.046 0.000 1.219 82 Y HN 0.161 nan 8.280 nan 0.000 0.551 83 G N 1.552 110.419 108.800 0.111 0.000 2.795 83 G HA2 -0.285 3.675 3.960 0.000 0.000 0.664 83 G HA3 -0.285 3.675 3.960 0.000 0.000 0.664 83 G C 0.549 175.439 174.900 -0.016 0.000 1.381 83 G CA -0.104 45.011 45.100 0.025 0.000 0.853 83 G HN 0.426 nan 8.290 nan 0.000 0.545 84 K N -0.525 119.853 120.400 -0.036 0.000 2.354 84 K HA 0.425 4.745 4.320 0.000 0.000 0.194 84 K C 0.473 177.039 176.600 -0.056 0.000 1.038 84 K CA 1.159 57.420 56.287 -0.044 0.000 1.052 84 K CB 0.429 32.905 32.500 -0.039 0.000 0.861 84 K HN 0.915 nan 8.250 nan 0.000 0.535 85 D N -0.979 119.382 120.400 -0.065 0.000 2.692 85 D HA 0.022 4.662 4.640 0.000 0.000 0.303 85 D C 0.546 176.790 176.300 -0.093 0.000 1.278 85 D CA -0.836 53.120 54.000 -0.073 0.000 0.852 85 D CB 0.141 40.910 40.800 -0.052 0.000 1.375 85 D HN -0.071 nan 8.370 nan 0.000 0.453 86 I N 0.137 120.655 120.570 -0.087 0.000 2.163 86 I HA -0.240 3.930 4.170 0.000 0.000 0.243 86 I C 1.858 177.930 176.117 -0.076 0.000 1.085 86 I CA 1.326 62.571 61.300 -0.092 0.000 1.347 86 I CB -0.007 37.951 38.000 -0.069 0.000 1.044 86 I HN 0.342 nan 8.210 nan 0.000 0.408 87 K N 0.233 120.600 120.400 -0.054 0.000 2.148 87 K HA -0.166 4.154 4.320 0.000 0.000 0.204 87 K C 1.930 178.499 176.600 -0.050 0.000 1.050 87 K CA 1.400 57.662 56.287 -0.041 0.000 0.942 87 K CB -0.053 32.432 32.500 -0.025 0.000 0.724 87 K HN 0.504 nan 8.250 nan 0.000 0.446 88 E N 0.339 120.507 120.200 -0.054 0.000 2.072 88 E HA -0.115 4.235 4.350 0.000 0.000 0.190 88 E C 2.038 178.607 176.600 -0.050 0.000 0.982 88 E CA 0.625 56.993 56.400 -0.054 0.000 0.803 88 E CB 0.066 29.744 29.700 -0.037 0.000 0.755 88 E HN 0.218 nan 8.360 nan 0.000 0.453 89 R N 0.736 121.199 120.500 -0.061 0.000 2.105 89 R HA -0.141 4.199 4.340 0.000 0.000 0.239 89 R C 2.403 178.706 176.300 0.004 0.000 1.135 89 R CA 1.151 57.227 56.100 -0.040 0.000 0.967 89 R CB -0.394 29.733 30.300 -0.289 0.000 0.861 89 R HN 0.101 nan 8.270 nan 0.000 0.442 90 A N 1.499 124.293 122.820 -0.043 0.000 1.883 90 A HA -0.152 4.169 4.320 0.000 0.000 0.217 90 A C 2.233 179.772 177.584 -0.074 0.000 1.186 90 A CA 1.242 53.260 52.037 -0.032 0.000 0.624 90 A CB -0.581 18.401 19.000 -0.029 0.000 0.822 90 A HN 0.175 nan 8.150 nan 0.000 0.444 91 L N -0.775 120.347 121.223 -0.167 0.000 2.017 91 L HA -0.182 4.158 4.340 0.000 0.000 0.208 91 L C 2.557 179.041 176.870 -0.643 0.000 1.073 91 L CA 1.365 55.933 54.840 -0.454 0.000 0.745 91 L CB -0.581 41.190 42.059 -0.480 0.000 0.894 91 L HN 0.387 nan 8.230 nan 0.000 0.432 92 I N -0.241 120.150 120.570 -0.299 0.000 2.142 92 I HA -0.295 3.875 4.170 0.000 0.000 0.240 92 I C 2.205 178.321 176.117 -0.002 0.000 1.078 92 I CA 1.226 62.448 61.300 -0.131 0.000 1.343 92 I CB -0.414 37.610 38.000 0.040 0.000 1.046 92 I HN 0.245 nan 8.210 nan 0.000 0.405 93 D N 0.567 121.012 120.400 0.075 0.000 2.116 93 D HA -0.265 4.376 4.640 0.000 0.000 0.193 93 D C 2.084 178.448 176.300 0.108 0.000 0.998 93 D CA 1.587 55.651 54.000 0.108 0.000 0.836 93 D CB -0.275 40.601 40.800 0.127 0.000 0.951 93 D HN 0.324 nan 8.370 nan 0.000 0.449 94 M N -0.583 119.079 119.600 0.103 0.000 2.086 94 M HA -0.232 4.248 4.480 0.000 0.000 0.261 94 M C 1.821 178.341 176.300 0.368 0.000 1.067 94 M CA 1.372 56.788 55.300 0.194 0.000 1.116 94 M CB -0.098 32.612 32.600 0.184 0.000 1.348 94 M HN -0.044 nan 8.290 nan 0.000 0.407 95 Y N 0.947 121.359 120.300 0.187 0.000 2.145 95 Y HA -0.163 4.388 4.550 0.000 0.000 0.286 95 Y C 3.069 179.106 175.900 0.229 0.000 1.145 95 Y CA 1.899 60.187 58.100 0.313 0.000 1.148 95 Y CB -1.881 36.731 38.460 0.253 0.000 0.981 95 Y HN 0.496 nan 8.280 nan 0.000 0.507 96 T N -2.306 112.397 114.554 0.250 0.000 2.904 96 T HA -0.094 4.256 4.350 0.000 0.000 0.267 96 T C 1.600 176.358 174.700 0.097 0.000 1.059 96 T CA 1.162 63.320 62.100 0.098 0.000 1.137 96 T CB -0.117 68.753 68.868 0.003 0.000 0.879 96 T HN 0.140 nan 8.240 nan 0.000 0.467 97 E N 1.555 121.834 120.200 0.131 0.000 2.077 97 E HA -0.011 4.339 4.350 0.000 0.000 0.193 97 E C 2.552 179.234 176.600 0.136 0.000 0.989 97 E CA 1.327 57.791 56.400 0.108 0.000 0.800 97 E CB -0.972 28.791 29.700 0.106 0.000 0.746 97 E HN 0.690 nan 8.360 nan 0.000 0.452 98 G N 0.783 109.723 108.800 0.232 0.000 2.432 98 G HA2 -0.244 3.716 3.960 0.000 0.000 0.219 98 G HA3 -0.244 3.716 3.960 0.000 0.000 0.219 98 G C 1.676 176.688 174.900 0.187 0.000 1.135 98 G CA 0.844 46.137 45.100 0.322 0.000 0.767 98 G HN 0.166 nan 8.290 nan 0.000 0.550 99 M N 0.743 120.461 119.600 0.197 0.000 2.132 99 M HA 0.083 4.563 4.480 0.000 0.000 0.263 99 M C 3.000 179.243 176.300 -0.094 0.000 1.065 99 M CA 1.319 56.624 55.300 0.008 0.000 1.122 99 M CB -0.127 32.440 32.600 -0.056 0.000 1.365 99 M HN 0.275 nan 8.290 nan 0.000 0.411 100 A N 0.214 123.010 122.820 -0.040 0.000 1.969 100 A HA -0.155 4.165 4.320 0.000 0.000 0.218 100 A C 1.642 179.190 177.584 -0.061 0.000 1.169 100 A CA 1.745 53.755 52.037 -0.045 0.000 0.635 100 A CB -0.587 18.403 19.000 -0.018 0.000 0.810 100 A HN 0.352 nan 8.150 nan 0.000 0.445 101 D N -0.412 119.949 120.400 -0.065 0.000 2.097 101 D HA -0.126 4.514 4.640 0.000 0.000 0.195 101 D C 1.796 178.000 176.300 -0.159 0.000 0.989 101 D CA 1.238 55.201 54.000 -0.061 0.000 0.827 101 D CB -0.339 40.486 40.800 0.042 0.000 0.966 101 D HN 0.364 nan 8.370 nan 0.000 0.456 102 L N 0.785 121.770 121.223 -0.397 0.000 2.156 102 L HA -0.007 4.333 4.340 0.000 0.000 0.208 102 L C 1.588 178.348 176.870 -0.183 0.000 1.095 102 L CA 1.377 55.966 54.840 -0.419 0.000 0.770 102 L CB -0.482 41.094 42.059 -0.805 0.000 0.914 102 L HN 0.013 nan 8.230 nan 0.000 0.439 103 N N -0.826 117.797 118.700 -0.128 0.000 2.244 103 N HA -0.249 4.491 4.740 0.000 0.000 0.183 103 N C 1.781 177.265 175.510 -0.044 0.000 1.016 103 N CA 0.905 53.934 53.050 -0.036 0.000 0.866 103 N CB 0.142 38.631 38.487 0.002 0.000 0.980 103 N HN 0.391 nan 8.380 nan 0.000 0.430 104 E N 0.712 120.879 120.200 -0.055 0.000 2.106 104 E HA -0.095 4.256 4.350 0.000 0.000 0.192 104 E C 2.052 178.627 176.600 -0.042 0.000 0.984 104 E CA 1.138 57.512 56.400 -0.044 0.000 0.806 104 E CB -0.001 29.678 29.700 -0.035 0.000 0.750 104 E HN 0.402 nan 8.360 nan 0.000 0.458 105 M N -0.380 119.193 119.600 -0.044 0.000 2.117 105 M HA -0.127 4.353 4.480 0.000 0.000 0.262 105 M C 2.141 178.419 176.300 -0.035 0.000 1.065 105 M CA 1.356 56.637 55.300 -0.032 0.000 1.114 105 M CB -0.304 32.280 32.600 -0.026 0.000 1.361 105 M HN 0.159 nan 8.290 nan 0.000 0.408 106 I N 0.043 120.587 120.570 -0.043 0.000 2.252 106 I HA -0.265 3.905 4.170 0.000 0.000 0.245 106 I C 2.395 178.472 176.117 -0.066 0.000 1.102 106 I CA 0.858 62.129 61.300 -0.048 0.000 1.385 106 I CB -0.380 37.594 38.000 -0.042 0.000 1.064 106 I HN 0.253 nan 8.210 nan 0.000 0.414 107 L N 0.498 121.678 121.223 -0.071 0.000 2.141 107 L HA -0.095 4.246 4.340 0.000 0.000 0.209 107 L C 1.910 178.742 176.870 -0.064 0.000 1.094 107 L CA 1.808 56.602 54.840 -0.076 0.000 0.763 107 L CB -0.238 41.782 42.059 -0.065 0.000 0.908 107 L HN 0.165 nan 8.230 nan 0.000 0.437 108 L N -1.173 120.018 121.223 -0.054 0.000 2.607 108 L HA 0.026 4.366 4.340 0.000 0.000 0.228 108 L C 1.903 178.752 176.870 -0.035 0.000 1.123 108 L CA -0.267 54.542 54.840 -0.052 0.000 0.890 108 L CB -0.049 41.984 42.059 -0.043 0.000 1.103 108 L HN 0.279 nan 8.230 nan 0.000 0.468 109 L N 1.660 122.865 121.223 -0.031 0.000 2.083 109 L HA -0.089 4.251 4.340 0.000 0.000 0.209 109 L C -0.224 176.642 176.870 -0.007 0.000 1.083 109 L CA 2.052 56.882 54.840 -0.017 0.000 0.752 109 L CB -1.049 40.999 42.059 -0.018 0.000 0.899 109 L HN 0.136 nan 8.230 nan 0.000 0.433 110 P HA -0.160 nan 4.420 nan 0.000 0.221 110 P C 1.955 179.271 177.300 0.027 0.000 1.150 110 P CA 1.304 64.412 63.100 0.012 0.000 0.800 110 P CB 0.011 31.720 31.700 0.015 0.000 0.787 111 L N -0.923 120.307 121.223 0.012 0.000 2.291 111 L HA -0.018 4.323 4.340 0.000 0.000 0.214 111 L C 1.219 178.108 176.870 0.032 0.000 1.120 111 L CA 0.187 55.047 54.840 0.034 0.000 0.799 111 L CB -0.673 41.388 42.059 0.004 0.000 0.925 111 L HN -0.058 nan 8.230 nan 0.000 0.446 112 C N 1.149 120.460 119.300 0.017 0.000 2.648 112 C HA 0.090 4.551 4.460 0.000 0.000 0.419 112 C C 1.267 176.269 174.990 0.020 0.000 1.352 112 C CA -0.766 58.261 59.018 0.015 0.000 1.816 112 C CB -0.461 27.284 27.740 0.008 0.000 2.598 112 C HN 0.317 nan 8.230 nan 0.000 0.598 113 R N 3.721 124.232 120.500 0.019 0.000 2.623 113 R HA 0.071 4.411 4.340 0.000 0.000 0.271 113 R C -1.421 174.887 176.300 0.013 0.000 1.043 113 R CA -0.648 55.462 56.100 0.017 0.000 1.083 113 R CB 0.155 30.464 30.300 0.015 0.000 0.974 113 R HN 0.514 nan 8.270 nan 0.000 0.436 114 P HA -0.211 nan 4.420 nan 0.000 0.218 114 P C 0.190 177.495 177.300 0.008 0.000 1.146 114 P CA 1.430 64.536 63.100 0.010 0.000 0.820 114 P CB 0.291 31.997 31.700 0.009 0.000 0.778 115 E N -0.386 119.819 120.200 0.008 0.000 2.107 115 E HA -0.161 4.190 4.350 0.000 0.000 0.191 115 E C 1.846 178.450 176.600 0.007 0.000 0.982 115 E CA 1.159 57.563 56.400 0.007 0.000 0.809 115 E CB -0.560 29.144 29.700 0.006 0.000 0.756 115 E HN 0.560 nan 8.360 nan 0.000 0.459 116 E N 0.582 120.787 120.200 0.007 0.000 2.472 116 E HA 0.044 4.394 4.350 0.000 0.000 0.196 116 E C 1.689 178.293 176.600 0.006 0.000 1.033 116 E CA 0.028 56.432 56.400 0.007 0.000 0.886 116 E CB 0.105 29.809 29.700 0.007 0.000 0.944 116 E HN 0.015 nan 8.360 nan 0.000 0.492 117 K N 1.433 121.837 120.400 0.007 0.000 2.009 117 K HA -0.193 4.128 4.320 0.000 0.000 0.210 117 K C 1.362 177.965 176.600 0.005 0.000 1.049 117 K CA 2.109 58.400 56.287 0.006 0.000 0.929 117 K CB -0.010 32.495 32.500 0.008 0.000 0.714 117 K HN 0.012 nan 8.250 nan 0.000 0.440 118 D N 0.125 120.529 120.400 0.006 0.000 2.265 118 D HA -0.138 4.502 4.640 0.000 0.000 0.208 118 D C 1.633 177.936 176.300 0.004 0.000 0.977 118 D CA 1.130 55.133 54.000 0.005 0.000 0.871 118 D CB -0.103 40.701 40.800 0.005 0.000 0.925 118 D HN 0.400 nan 8.370 nan 0.000 0.485 119 A N 1.022 123.844 122.820 0.004 0.000 1.898 119 A HA -0.157 4.163 4.320 0.000 0.000 0.216 119 A C 2.125 179.710 177.584 0.003 0.000 1.181 119 A CA 1.079 53.118 52.037 0.003 0.000 0.620 119 A CB -0.112 18.890 19.000 0.004 0.000 0.819 119 A HN -0.014 nan 8.150 nan 0.000 0.442 120 K N -0.182 120.220 120.400 0.002 0.000 2.057 120 K HA 0.000 4.321 4.320 0.000 0.000 0.206 120 K C 1.865 178.464 176.600 -0.001 0.000 1.050 120 K CA 1.174 57.462 56.287 0.001 0.000 0.935 120 K CB -0.594 31.906 32.500 -0.000 0.000 0.715 120 K HN 0.581 nan 8.250 nan 0.000 0.439 121 I N 1.289 121.859 120.570 -0.000 0.000 2.185 121 I HA -0.334 3.836 4.170 0.000 0.000 0.246 121 I C 2.439 178.555 176.117 -0.002 0.000 1.088 121 I CA 1.506 62.806 61.300 -0.001 0.000 1.347 121 I CB -0.393 37.609 38.000 0.002 0.000 1.041 121 I HN 0.088 nan 8.210 nan 0.000 0.415 122 A N 0.126 122.946 122.820 -0.000 0.000 1.930 122 A HA -0.171 4.149 4.320 0.000 0.000 0.217 122 A C 2.212 179.794 177.584 -0.003 0.000 1.175 122 A CA 1.409 53.446 52.037 -0.001 0.000 0.627 122 A CB -0.615 18.386 19.000 0.001 0.000 0.815 122 A HN 0.371 nan 8.150 nan 0.000 0.443 123 L N -0.319 120.904 121.223 -0.001 0.000 2.179 123 L HA 0.073 4.413 4.340 0.000 0.000 0.208 123 L C 2.160 179.032 176.870 0.004 0.000 1.096 123 L CA 1.187 56.028 54.840 0.002 0.000 0.779 123 L CB -0.332 41.730 42.059 0.006 0.000 0.922 123 L HN 0.413 nan 8.230 nan 0.000 0.443 124 I N -0.533 120.036 120.570 -0.002 0.000 2.163 124 I HA -0.350 3.820 4.170 0.000 0.000 0.243 124 I C 2.273 178.370 176.117 -0.034 0.000 1.085 124 I CA 1.437 62.730 61.300 -0.012 0.000 1.347 124 I CB -0.412 37.577 38.000 -0.020 0.000 1.044 124 I HN 0.182 nan 8.210 nan 0.000 0.408 125 K N 0.031 120.411 120.400 -0.032 0.000 2.281 125 K HA -0.203 4.117 4.320 0.000 0.000 0.203 125 K C 2.054 178.626 176.600 -0.046 0.000 1.046 125 K CA 1.021 57.281 56.287 -0.045 0.000 0.938 125 K CB -0.058 32.431 32.500 -0.019 0.000 0.737 125 K HN 0.320 nan 8.250 nan 0.000 0.458 126 E N 0.621 120.805 120.200 -0.027 0.000 2.201 126 E HA -0.052 4.299 4.350 0.000 0.000 0.193 126 E C 1.562 178.146 176.600 -0.026 0.000 0.957 126 E CA 0.481 56.870 56.400 -0.020 0.000 0.858 126 E CB 0.418 30.112 29.700 -0.010 0.000 0.816 126 E HN 0.042 nan 8.360 nan 0.000 0.475 127 K N 0.383 120.779 120.400 -0.006 0.000 2.097 127 K HA -0.055 4.265 4.320 0.000 0.000 0.206 127 K C 2.118 178.746 176.600 0.047 0.000 1.049 127 K CA 1.115 57.418 56.287 0.027 0.000 0.933 127 K CB -0.649 31.944 32.500 0.155 0.000 0.717 127 K HN 0.099 nan 8.250 nan 0.000 0.442 128 T N 1.549 116.072 114.554 -0.053 0.000 2.652 128 T HA -0.140 4.211 4.350 0.000 0.000 0.267 128 T C 1.948 176.413 174.700 -0.391 0.000 1.039 128 T CA 1.523 63.415 62.100 -0.346 0.000 1.153 128 T CB -0.022 68.514 68.868 -0.554 0.000 0.863 128 T HN 0.263 nan 8.240 nan 0.000 0.428 129 K N 0.734 121.032 120.400 -0.169 0.000 2.155 129 K HA -0.003 4.318 4.320 0.000 0.000 0.203 129 K C 2.450 179.134 176.600 0.140 0.000 1.052 129 K CA 1.431 57.751 56.287 0.054 0.000 0.948 129 K CB 0.057 32.614 32.500 0.095 0.000 0.728 129 K HN 0.399 nan 8.250 nan 0.000 0.448 130 S N -0.914 114.799 115.700 0.022 0.000 2.540 130 S HA 0.171 4.641 4.470 0.000 0.000 0.222 130 S C 1.543 176.096 174.600 -0.078 0.000 1.008 130 S CA -0.424 57.783 58.200 0.012 0.000 0.939 130 S CB 0.579 63.776 63.200 -0.006 0.000 0.865 130 S HN 0.080 nan 8.310 nan 0.000 0.499 131 R N -0.374 120.025 120.500 -0.169 0.000 2.196 131 R HA 0.440 4.780 4.340 0.000 0.000 0.186 131 R C 1.331 177.358 176.300 -0.456 0.000 1.163 131 R CA 0.473 56.347 56.100 -0.377 0.000 1.146 131 R CB -0.528 29.421 30.300 -0.585 0.000 1.113 131 R HN 0.302 nan 8.270 nan 0.000 0.513 132 Y N -0.552 119.662 120.300 -0.144 0.000 2.201 132 Y HA 0.071 4.621 4.550 0.000 0.000 0.292 132 Y C 1.886 177.753 175.900 -0.056 0.000 1.119 132 Y CA 0.952 58.966 58.100 -0.144 0.000 1.127 132 Y CB -0.340 38.131 38.460 0.019 0.000 1.019 132 Y HN -0.003 nan 8.280 nan 0.000 0.514 133 F N 0.119 119.954 119.950 -0.192 0.000 2.102 133 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 133 F C -0.497 174.981 175.800 -0.537 0.000 1.105 133 F CA 0.525 58.192 58.000 -0.555 0.000 1.239 133 F CB -2.389 35.853 39.000 -1.264 0.000 0.991 133 F HN 0.061 nan 8.300 nan 0.000 0.474 134 P HA -0.141 nan 4.420 nan 0.000 0.216 134 P C 1.633 178.888 177.300 -0.075 0.000 1.150 134 P CA 2.224 65.381 63.100 0.095 0.000 0.837 134 P CB -0.201 31.571 31.700 0.121 0.000 0.786 135 A N -1.069 121.602 122.820 -0.249 0.000 1.883 135 A HA -0.208 4.112 4.320 0.000 0.000 0.217 135 A C 1.887 179.212 177.584 -0.431 0.000 1.186 135 A CA 1.728 53.513 52.037 -0.419 0.000 0.624 135 A CB -1.775 16.824 19.000 -0.667 0.000 0.822 135 A HN 0.089 nan 8.150 nan 0.000 0.444 136 F N -0.473 119.383 119.950 -0.156 0.000 2.234 136 F HA 0.047 4.575 4.527 0.000 0.000 0.296 136 F C 2.239 177.932 175.800 -0.179 0.000 1.089 136 F CA 1.149 59.016 58.000 -0.222 0.000 1.343 136 F CB -0.771 38.099 39.000 -0.217 0.000 1.040 136 F HN 0.320 nan 8.300 nan 0.000 0.498 137 E N 1.033 121.251 120.200 0.031 0.000 2.118 137 E HA -0.228 4.122 4.350 0.000 0.000 0.195 137 E C 2.216 178.818 176.600 0.003 0.000 0.992 137 E CA 1.470 57.900 56.400 0.049 0.000 0.804 137 E CB -0.181 29.642 29.700 0.205 0.000 0.741 137 E HN 0.259 nan 8.360 nan 0.000 0.458 138 K N -0.322 120.063 120.400 -0.025 0.000 2.057 138 K HA -0.130 4.190 4.320 0.000 0.000 0.207 138 K C 1.963 178.497 176.600 -0.111 0.000 1.049 138 K CA 1.451 57.703 56.287 -0.059 0.000 0.931 138 K CB -0.054 32.403 32.500 -0.071 0.000 0.714 138 K HN 0.085 nan 8.250 nan 0.000 0.440 139 V N 1.749 121.579 119.914 -0.140 0.000 2.307 139 V HA -0.252 3.868 4.120 0.000 0.000 0.245 139 V C 2.304 178.157 176.094 -0.402 0.000 1.045 139 V CA 1.546 63.723 62.300 -0.204 0.000 1.024 139 V CB -0.341 31.378 31.823 -0.172 0.000 0.651 139 V HN 0.312 nan 8.190 nan 0.000 0.449 140 L N -0.456 120.633 121.223 -0.223 0.000 2.017 140 L HA -0.250 4.091 4.340 0.000 0.000 0.208 140 L C 2.649 179.418 176.870 -0.169 0.000 1.073 140 L CA 1.872 56.608 54.840 -0.173 0.000 0.745 140 L CB -0.656 41.389 42.059 -0.024 0.000 0.894 140 L HN 0.344 nan 8.230 nan 0.000 0.432 141 Q N 0.347 120.080 119.800 -0.111 0.000 2.124 141 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 141 Q C 2.338 178.295 176.000 -0.072 0.000 0.977 141 Q CA 2.238 58.004 55.803 -0.061 0.000 0.850 141 Q CB -0.172 28.546 28.738 -0.033 0.000 0.901 141 Q HN 0.598 nan 8.270 nan 0.000 0.429 142 S N -0.076 115.544 115.700 -0.134 0.000 2.348 142 S HA -0.213 4.257 4.470 0.000 0.000 0.221 142 S C 1.776 176.369 174.600 -0.012 0.000 1.033 142 S CA 1.383 59.535 58.200 -0.080 0.000 1.010 142 S CB -0.899 62.249 63.200 -0.087 0.000 0.891 142 S HN 0.792 nan 8.310 nan 0.000 0.442 143 H N 0.100 119.199 119.070 0.048 0.000 2.563 143 H HA 0.481 5.037 4.556 0.000 0.000 0.264 143 H C 1.533 176.884 175.328 0.038 0.000 0.957 143 H CA -0.269 55.808 56.048 0.049 0.000 1.173 143 H CB -1.015 28.788 29.762 0.068 0.000 1.420 143 H HN 0.583 nan 8.280 nan 0.000 0.551 144 G N 0.328 109.299 108.800 0.285 0.000 2.203 144 G HA2 -0.341 3.619 3.960 0.000 0.000 0.263 144 G HA3 -0.341 3.619 3.960 0.000 0.000 0.263 144 G C -0.104 174.914 174.900 0.197 0.000 1.012 144 G CA 0.630 45.842 45.100 0.186 0.000 0.749 144 G HN 0.629 nan 8.290 nan 0.000 0.512 145 Q N -1.087 118.918 119.800 0.342 0.000 2.204 145 Q HA 0.483 4.823 4.340 0.000 0.000 0.254 145 Q C 0.310 176.328 176.000 0.032 0.000 0.981 145 Q CA -0.829 55.014 55.803 0.067 0.000 0.897 145 Q CB 0.874 29.512 28.738 -0.167 0.000 1.273 145 Q HN 0.086 nan 8.270 nan 0.000 0.464 146 D N -0.334 119.966 120.400 -0.165 0.000 2.349 146 D HA 0.042 4.682 4.640 0.000 0.000 0.224 146 D C -0.754 175.202 176.300 -0.574 0.000 1.029 146 D CA 0.867 54.629 54.000 -0.398 0.000 0.879 146 D CB 0.224 40.669 40.800 -0.592 0.000 0.906 146 D HN 0.275 nan 8.370 nan 0.000 0.528 147 Y N -0.960 119.363 120.300 0.039 0.000 2.536 147 Y HA 0.323 4.873 4.550 0.000 0.000 0.347 147 Y C 1.256 177.232 175.900 0.126 0.000 1.000 147 Y CA -0.961 57.168 58.100 0.048 0.000 1.051 147 Y CB 1.271 39.737 38.460 0.009 0.000 1.259 147 Y HN -0.373 nan 8.280 nan 0.000 0.468 148 L N 0.646 122.064 121.223 0.324 0.000 2.012 148 L HA -0.050 4.290 4.340 0.000 0.000 0.210 148 L C -0.147 177.004 176.870 0.469 0.000 1.073 148 L CA 1.141 56.223 54.840 0.402 0.000 0.748 148 L CB -0.190 42.076 42.059 0.346 0.000 0.891 148 L HN 0.346 nan 8.230 nan 0.000 0.431 149 V N -1.114 118.959 119.914 0.264 0.000 2.638 149 V HA 0.532 4.652 4.120 0.000 0.000 0.306 149 V C 0.634 176.753 176.094 0.042 0.000 1.052 149 V CA -0.312 62.073 62.300 0.143 0.000 0.885 149 V CB 1.263 33.111 31.823 0.042 0.000 0.999 149 V HN 0.411 nan 8.190 nan 0.000 0.424 150 G N 3.596 112.398 108.800 0.003 0.000 2.225 150 G HA2 -0.349 3.611 3.960 0.000 0.000 0.267 150 G HA3 -0.349 3.611 3.960 0.000 0.000 0.267 150 G C 0.572 175.444 174.900 -0.046 0.000 1.024 150 G CA 0.808 45.891 45.100 -0.030 0.000 0.784 150 G HN 1.293 nan 8.290 nan 0.000 0.507 151 N N -1.349 117.332 118.700 -0.031 0.000 2.710 151 N HA -0.270 4.470 4.740 0.000 0.000 0.249 151 N C 0.352 175.844 175.510 -0.030 0.000 1.059 151 N CA 1.988 55.082 53.050 0.074 0.000 0.720 151 N CB -0.522 37.981 38.487 0.027 0.000 0.983 151 N HN 1.220 nan 8.380 nan 0.000 0.544 152 K N -0.885 119.329 120.400 -0.310 0.000 2.555 152 K HA 0.380 4.700 4.320 0.000 0.000 0.279 152 K C -0.840 175.250 176.600 -0.850 0.000 0.986 152 K CA -0.962 54.852 56.287 -0.790 0.000 0.880 152 K CB 0.781 33.064 32.500 -0.363 0.000 1.474 152 K HN -0.039 nan 8.250 nan 0.000 0.433 153 L N 2.485 123.171 121.223 -0.894 0.000 2.540 153 L HA 0.198 4.538 4.340 0.000 0.000 0.276 153 L C -0.426 176.345 176.870 -0.165 0.000 1.212 153 L CA 1.341 55.949 54.840 -0.387 0.000 0.893 153 L CB 0.535 42.470 42.059 -0.207 0.000 1.138 153 L HN 0.871 nan 8.230 nan 0.000 0.491 154 S N 4.056 119.721 115.700 -0.059 0.000 2.732 154 S HA 0.564 5.034 4.470 0.000 0.000 0.293 154 S C 0.747 175.327 174.600 -0.033 0.000 1.159 154 S CA -0.365 57.814 58.200 -0.035 0.000 0.847 154 S CB 1.201 64.394 63.200 -0.011 0.000 1.169 154 S HN 0.716 nan 8.310 nan 0.000 0.501 155 R N 0.105 120.563 120.500 -0.070 0.000 2.189 155 R HA 0.134 4.474 4.340 0.000 0.000 0.223 155 R C 2.000 178.245 176.300 -0.092 0.000 1.092 155 R CA 1.197 57.235 56.100 -0.104 0.000 0.989 155 R CB -1.043 29.142 30.300 -0.193 0.000 0.876 155 R HN 0.611 nan 8.270 nan 0.000 0.457 156 A N 2.291 125.080 122.820 -0.053 0.000 1.883 156 A HA -0.203 4.117 4.320 0.000 0.000 0.217 156 A C 1.642 179.182 177.584 -0.074 0.000 1.186 156 A CA 1.816 53.836 52.037 -0.028 0.000 0.624 156 A CB -0.492 18.566 19.000 0.097 0.000 0.822 156 A HN 0.352 nan 8.150 nan 0.000 0.444 157 D N 0.082 120.473 120.400 -0.015 0.000 2.104 157 D HA -0.148 4.492 4.640 0.000 0.000 0.194 157 D C 1.942 178.210 176.300 -0.054 0.000 0.994 157 D CA 1.351 55.346 54.000 -0.008 0.000 0.830 157 D CB -0.301 40.559 40.800 0.100 0.000 0.959 157 D HN 0.332 nan 8.370 nan 0.000 0.452 158 I N 1.260 121.807 120.570 -0.040 0.000 2.202 158 I HA -0.173 3.998 4.170 0.000 0.000 0.242 158 I C 2.497 178.491 176.117 -0.204 0.000 1.091 158 I CA 0.883 62.162 61.300 -0.036 0.000 1.368 158 I CB -1.323 36.685 38.000 0.014 0.000 1.058 158 I HN -0.124 nan 8.210 nan 0.000 0.410 159 S N 1.082 116.651 115.700 -0.219 0.000 2.370 159 S HA -0.162 4.308 4.470 0.000 0.000 0.226 159 S C 1.977 176.353 174.600 -0.372 0.000 1.033 159 S CA 1.093 59.112 58.200 -0.302 0.000 1.011 159 S CB -0.495 62.576 63.200 -0.214 0.000 0.852 159 S HN 0.332 nan 8.310 nan 0.000 0.457 160 L N 1.781 122.799 121.223 -0.342 0.000 2.093 160 L HA 0.036 4.376 4.340 0.000 0.000 0.208 160 L C 2.166 178.825 176.870 -0.352 0.000 1.085 160 L CA 1.441 56.041 54.840 -0.400 0.000 0.755 160 L CB -0.716 41.045 42.059 -0.496 0.000 0.904 160 L HN 0.124 nan 8.230 nan 0.000 0.435 161 V N -0.199 119.537 119.914 -0.297 0.000 2.307 161 V HA -0.282 3.839 4.120 0.000 0.000 0.245 161 V C 2.548 178.438 176.094 -0.340 0.000 1.045 161 V CA 1.811 63.986 62.300 -0.208 0.000 1.024 161 V CB -0.644 31.179 31.823 -0.001 0.000 0.651 161 V HN 0.595 nan 8.190 nan 0.000 0.449 162 E N 0.011 119.665 120.200 -0.909 0.000 2.086 162 E HA -0.322 4.028 4.350 0.000 0.000 0.200 162 E C 2.175 178.196 176.600 -0.964 0.000 1.012 162 E CA 2.104 57.619 56.400 -1.475 0.000 0.812 162 E CB -0.194 28.343 29.700 -1.939 0.000 0.743 162 E HN 0.440 nan 8.360 nan 0.000 0.453 163 L N 0.888 121.748 121.223 -0.605 0.000 2.093 163 L HA -0.118 4.222 4.340 0.000 0.000 0.208 163 L C 2.211 179.008 176.870 -0.122 0.000 1.085 163 L CA 1.393 56.047 54.840 -0.309 0.000 0.755 163 L CB -0.384 41.576 42.059 -0.164 0.000 0.904 163 L HN 0.234 nan 8.230 nan 0.000 0.435 164 L N -1.812 119.316 121.223 -0.158 0.000 2.042 164 L HA -0.271 4.069 4.340 0.000 0.000 0.210 164 L C 2.483 179.295 176.870 -0.098 0.000 1.076 164 L CA 1.485 56.262 54.840 -0.106 0.000 0.749 164 L CB -0.872 41.028 42.059 -0.264 0.000 0.893 164 L HN 0.263 nan 8.230 nan 0.000 0.432 165 Y N -1.293 118.940 120.300 -0.111 0.000 2.224 165 Y HA -0.248 4.302 4.550 -0.000 0.000 0.289 165 Y C 2.520 178.495 175.900 0.125 0.000 1.146 165 Y CA 1.417 59.516 58.100 -0.001 0.000 1.182 165 Y CB -0.444 38.034 38.460 0.030 0.000 0.983 165 Y HN 0.062 nan 8.280 nan 0.000 0.524 166 Y N -1.516 118.886 120.300 0.170 0.000 2.242 166 Y HA -0.158 4.392 4.550 -0.000 0.000 0.291 166 Y C 2.485 178.431 175.900 0.077 0.000 1.137 166 Y CA 0.306 58.469 58.100 0.104 0.000 1.181 166 Y CB -1.232 37.254 38.460 0.043 0.000 0.989 166 Y HN -0.087 nan 8.280 nan 0.000 0.527 167 V N 0.014 120.068 119.914 0.233 0.000 2.379 167 V HA -0.243 3.878 4.120 0.000 0.000 0.245 167 V C 2.325 178.501 176.094 0.137 0.000 1.044 167 V CA 1.936 64.327 62.300 0.151 0.000 1.036 167 V CB -0.495 31.435 31.823 0.178 0.000 0.664 167 V HN 0.347 nan 8.190 nan 0.000 0.453 168 E N 0.190 120.474 120.200 0.140 0.000 2.118 168 E HA -0.277 4.073 4.350 0.000 0.000 0.195 168 E C 2.159 178.834 176.600 0.125 0.000 0.992 168 E CA 1.669 58.135 56.400 0.111 0.000 0.804 168 E CB -0.035 29.704 29.700 0.064 0.000 0.741 168 E HN 0.706 nan 8.360 nan 0.000 0.458 169 E N 0.128 120.427 120.200 0.166 0.000 2.072 169 E HA -0.196 4.154 4.350 0.000 0.000 0.191 169 E C 2.194 178.853 176.600 0.099 0.000 0.985 169 E CA 0.954 57.442 56.400 0.146 0.000 0.801 169 E CB -0.066 29.743 29.700 0.182 0.000 0.750 169 E HN 0.230 nan 8.360 nan 0.000 0.452 170 L N 0.616 121.894 121.223 0.091 0.000 2.044 170 L HA -0.031 4.309 4.340 0.000 0.000 0.205 170 L C 0.145 177.045 176.870 0.051 0.000 1.075 170 L CA 1.365 56.240 54.840 0.058 0.000 0.747 170 L CB 0.562 42.647 42.059 0.043 0.000 0.903 170 L HN -0.082 nan 8.230 nan 0.000 0.435 171 D N -2.107 118.329 120.400 0.059 0.000 2.688 171 D HA 0.135 4.775 4.640 0.000 0.000 0.210 171 D C 0.327 176.670 176.300 0.072 0.000 1.333 171 D CA 0.550 54.583 54.000 0.054 0.000 0.920 171 D CB 1.406 42.229 40.800 0.038 0.000 1.554 171 D HN 0.156 nan 8.370 nan 0.000 0.579 172 S N 1.137 116.878 115.700 0.069 0.000 2.562 172 S HA -0.067 4.404 4.470 0.000 0.000 0.221 172 S C 1.574 176.222 174.600 0.081 0.000 0.975 172 S CA 0.930 59.174 58.200 0.073 0.000 0.918 172 S CB -0.127 63.109 63.200 0.059 0.000 0.772 172 S HN 0.353 nan 8.310 nan 0.000 0.531 173 S N 2.205 117.952 115.700 0.078 0.000 2.446 173 S HA 0.160 4.630 4.470 0.000 0.000 0.225 173 S C 1.746 176.423 174.600 0.128 0.000 1.016 173 S CA 0.294 58.543 58.200 0.082 0.000 0.943 173 S CB -0.866 62.370 63.200 0.059 0.000 0.786 173 S HN 0.487 nan 8.310 nan 0.000 0.508 174 L N 0.781 122.094 121.223 0.150 0.000 2.079 174 L HA 0.039 4.379 4.340 0.000 0.000 0.210 174 L C 2.477 179.620 176.870 0.456 0.000 1.081 174 L CA 1.332 56.299 54.840 0.211 0.000 0.752 174 L CB -0.486 41.621 42.059 0.081 0.000 0.896 174 L HN 0.326 nan 8.230 nan 0.000 0.433 175 I N -0.405 120.437 120.570 0.453 0.000 3.428 175 I HA -0.178 3.992 4.170 0.000 0.000 0.286 175 I C 2.513 178.845 176.117 0.358 0.000 1.287 175 I CA 0.558 62.163 61.300 0.509 0.000 1.396 175 I CB 0.099 38.240 38.000 0.235 0.000 1.062 175 I HN 0.318 nan 8.210 nan 0.000 0.471 176 S N 0.824 116.652 115.700 0.213 0.000 2.400 176 S HA -0.193 4.277 4.470 0.000 0.000 0.232 176 S C 1.555 176.147 174.600 -0.014 0.000 1.025 176 S CA 1.356 59.603 58.200 0.078 0.000 0.993 176 S CB -0.406 62.822 63.200 0.046 0.000 0.808 176 S HN 0.503 nan 8.310 nan 0.000 0.478 177 N N 0.660 119.279 118.700 -0.136 0.000 2.370 177 N HA 0.207 4.947 4.740 0.000 0.000 0.198 177 N C -1.166 173.914 175.510 -0.716 0.000 1.156 177 N CA 0.234 53.010 53.050 -0.457 0.000 0.839 177 N CB 0.016 38.132 38.487 -0.618 0.000 0.989 177 N HN 0.481 nan 8.380 nan 0.000 0.468 178 F N 0.729 120.693 119.950 0.024 0.000 2.564 178 F HA 0.358 4.885 4.527 -0.000 0.000 0.361 178 F C -1.513 174.258 175.800 -0.048 0.000 1.161 178 F CA -1.981 56.011 58.000 -0.013 0.000 1.198 178 F CB 1.722 40.705 39.000 -0.027 0.000 1.424 178 F HN -0.146 nan 8.300 nan 0.000 0.517 179 P HA -0.156 nan 4.420 nan 0.000 0.217 179 P C 1.601 178.908 177.300 0.013 0.000 1.150 179 P CA 1.424 64.535 63.100 0.019 0.000 0.832 179 P CB 0.562 32.259 31.700 -0.005 0.000 0.787 180 L N -1.319 119.918 121.223 0.023 0.000 2.156 180 L HA -0.079 4.261 4.340 0.000 0.000 0.208 180 L C 2.804 179.654 176.870 -0.033 0.000 1.095 180 L CA 0.951 55.790 54.840 -0.002 0.000 0.770 180 L CB -0.866 41.197 42.059 0.006 0.000 0.914 180 L HN -0.100 nan 8.230 nan 0.000 0.439 181 L N -0.337 120.860 121.223 -0.042 0.000 2.109 181 L HA -0.175 4.165 4.340 0.000 0.000 0.207 181 L C 2.612 179.400 176.870 -0.138 0.000 1.086 181 L CA 1.207 55.958 54.840 -0.148 0.000 0.760 181 L CB -0.322 41.556 42.059 -0.302 0.000 0.910 181 L HN 0.203 nan 8.230 nan 0.000 0.437 182 K N 0.083 120.439 120.400 -0.073 0.000 2.026 182 K HA -0.161 4.159 4.320 0.000 0.000 0.208 182 K C 2.223 178.787 176.600 -0.060 0.000 1.048 182 K CA 1.491 57.740 56.287 -0.063 0.000 0.929 182 K CB -0.284 32.202 32.500 -0.023 0.000 0.713 182 K HN 0.269 nan 8.250 nan 0.000 0.439 183 A N 1.270 124.062 122.820 -0.046 0.000 1.933 183 A HA -0.150 4.170 4.320 0.000 0.000 0.218 183 A C 2.098 179.650 177.584 -0.054 0.000 1.175 183 A CA 1.131 53.143 52.037 -0.042 0.000 0.628 183 A CB -0.508 18.471 19.000 -0.035 0.000 0.814 183 A HN 0.252 nan 8.150 nan 0.000 0.444 184 L N -0.061 121.121 121.223 -0.069 0.000 2.017 184 L HA -0.148 4.192 4.340 0.000 0.000 0.208 184 L C 2.289 179.126 176.870 -0.056 0.000 1.073 184 L CA 2.607 57.403 54.840 -0.074 0.000 0.745 184 L CB -0.496 41.508 42.059 -0.091 0.000 0.894 184 L HN 0.422 nan 8.230 nan 0.000 0.432 185 K N -1.441 118.910 120.400 -0.082 0.000 2.063 185 K HA -0.174 4.146 4.320 0.000 0.000 0.208 185 K C 1.858 178.458 176.600 0.000 0.000 1.048 185 K CA 1.970 58.215 56.287 -0.070 0.000 0.928 185 K CB -0.172 32.222 32.500 -0.178 0.000 0.713 185 K HN 0.450 nan 8.250 nan 0.000 0.442 186 T N 0.449 114.995 114.554 -0.013 0.000 2.701 186 T HA -0.105 4.245 4.350 0.000 0.000 0.263 186 T C 1.859 176.578 174.700 0.031 0.000 1.040 186 T CA 1.117 63.227 62.100 0.017 0.000 1.147 186 T CB -0.172 68.696 68.868 0.000 0.000 0.865 186 T HN 0.279 nan 8.240 nan 0.000 0.426 187 R N 0.270 120.773 120.500 0.005 0.000 2.080 187 R HA -0.069 4.271 4.340 0.000 0.000 0.236 187 R C 2.434 178.759 176.300 0.042 0.000 1.137 187 R CA 1.389 57.490 56.100 0.002 0.000 0.943 187 R CB -0.412 29.858 30.300 -0.051 0.000 0.846 187 R HN 0.300 nan 8.270 nan 0.000 0.431 188 I N 0.420 121.027 120.570 0.062 0.000 2.252 188 I HA -0.187 3.983 4.170 0.000 0.000 0.245 188 I C 2.023 178.231 176.117 0.150 0.000 1.102 188 I CA 1.379 62.749 61.300 0.115 0.000 1.385 188 I CB -1.123 36.954 38.000 0.128 0.000 1.064 188 I HN 0.075 nan 8.210 nan 0.000 0.414 189 S N 1.049 116.853 115.700 0.174 0.000 2.500 189 S HA -0.071 4.399 4.470 0.000 0.000 0.239 189 S C 1.473 176.147 174.600 0.123 0.000 0.989 189 S CA 0.735 59.058 58.200 0.205 0.000 0.951 189 S CB -0.260 63.107 63.200 0.278 0.000 0.759 189 S HN 0.486 nan 8.310 nan 0.000 0.523 190 N N 0.659 119.413 118.700 0.091 0.000 2.205 190 N HA 0.217 4.957 4.740 0.000 0.000 0.201 190 N C -0.294 175.248 175.510 0.054 0.000 1.128 190 N CA 0.005 53.092 53.050 0.062 0.000 0.867 190 N CB 0.323 38.839 38.487 0.047 0.000 0.996 190 N HN 0.352 nan 8.380 nan 0.000 0.503 191 L N 2.139 123.402 121.223 0.067 0.000 2.499 191 L HA 0.059 4.399 4.340 0.000 0.000 0.273 191 L C -1.051 175.843 176.870 0.041 0.000 1.195 191 L CA -1.067 53.808 54.840 0.059 0.000 0.882 191 L CB 0.417 42.521 42.059 0.075 0.000 1.133 191 L HN -0.188 nan 8.230 nan 0.000 0.483 192 P HA -0.218 nan 4.420 nan 0.000 0.216 192 P C 1.570 178.874 177.300 0.006 0.000 1.157 192 P CA 1.823 64.932 63.100 0.014 0.000 0.880 192 P CB 0.023 31.728 31.700 0.009 0.000 0.791 193 T N -3.379 111.176 114.554 0.002 0.000 2.788 193 T HA -0.098 4.252 4.350 0.000 0.000 0.268 193 T C 1.802 176.498 174.700 -0.006 0.000 1.044 193 T CA 1.364 63.456 62.100 -0.014 0.000 1.139 193 T CB -1.434 67.413 68.868 -0.035 0.000 0.867 193 T HN -0.098 nan 8.240 nan 0.000 0.454 194 V N 1.553 121.474 119.914 0.012 0.000 2.488 194 V HA -0.005 4.116 4.120 0.000 0.000 0.246 194 V C 2.780 178.884 176.094 0.017 0.000 1.046 194 V CA 1.468 63.782 62.300 0.022 0.000 1.053 194 V CB -0.646 31.230 31.823 0.088 0.000 0.679 194 V HN 0.463 nan 8.190 nan 0.000 0.458 195 K N 0.688 121.101 120.400 0.022 0.000 2.074 195 K HA -0.285 4.035 4.320 0.000 0.000 0.209 195 K C 2.276 178.862 176.600 -0.024 0.000 1.048 195 K CA 2.029 58.319 56.287 0.005 0.000 0.926 195 K CB -0.152 32.358 32.500 0.015 0.000 0.713 195 K HN 0.412 nan 8.250 nan 0.000 0.444 196 K N -0.294 120.098 120.400 -0.014 0.000 2.097 196 K HA -0.174 4.146 4.320 0.000 0.000 0.206 196 K C 1.968 178.546 176.600 -0.038 0.000 1.049 196 K CA 1.365 57.636 56.287 -0.026 0.000 0.933 196 K CB -0.220 32.270 32.500 -0.017 0.000 0.717 196 K HN 0.136 nan 8.250 nan 0.000 0.442 197 F N 1.242 121.071 119.950 -0.203 0.000 2.325 197 F HA 0.011 4.539 4.527 0.001 0.000 0.299 197 F C 1.459 177.049 175.800 -0.350 0.000 1.090 197 F CA 0.881 58.704 58.000 -0.294 0.000 1.392 197 F CB 0.127 38.887 39.000 -0.399 0.000 1.053 197 F HN -0.042 nan 8.300 nan 0.000 0.521 198 L N -0.238 120.798 121.223 -0.312 0.000 2.395 198 L HA -0.042 4.298 4.340 0.000 0.000 0.218 198 L C 0.775 177.484 176.870 -0.267 0.000 1.130 198 L CA 0.080 54.701 54.840 -0.365 0.000 0.826 198 L CB -0.537 41.387 42.059 -0.225 0.000 0.941 198 L HN 0.043 nan 8.230 nan 0.000 0.451 199 Q N 0.540 120.217 119.800 -0.206 0.000 2.392 199 Q HA 0.128 4.469 4.340 0.000 0.000 0.262 199 Q C -2.149 173.752 176.000 -0.165 0.000 1.003 199 Q CA -1.361 54.356 55.803 -0.143 0.000 0.888 199 Q CB 0.514 29.190 28.738 -0.104 0.000 1.260 199 Q HN -0.096 nan 8.270 nan 0.000 0.435 200 P HA 0.054 nan 4.420 nan 0.000 0.267 200 P C 0.102 177.340 177.300 -0.104 0.000 1.200 200 P CA 1.089 64.126 63.100 -0.104 0.000 0.772 200 P CB 0.527 32.188 31.700 -0.065 0.000 0.855 201 G N 0.942 109.682 108.800 -0.101 0.000 2.184 201 G HA2 -0.258 3.702 3.960 0.000 0.000 0.264 201 G HA3 -0.258 3.702 3.960 0.000 0.000 0.264 201 G C 0.478 175.315 174.900 -0.105 0.000 0.975 201 G CA 0.428 45.478 45.100 -0.084 0.000 0.642 201 G HN 0.852 nan 8.290 nan 0.000 0.536 202 S N 0.043 115.642 115.700 -0.169 0.000 2.617 202 S HA 0.574 5.044 4.470 0.000 0.000 0.259 202 S C -0.661 173.840 174.600 -0.165 0.000 1.301 202 S CA -0.244 57.833 58.200 -0.204 0.000 0.984 202 S CB 1.353 64.333 63.200 -0.365 0.000 0.954 202 S HN 0.008 nan 8.310 nan 0.000 0.572 203 P HA 0.080 nan 4.420 nan 0.000 0.234 203 P C 0.301 177.636 177.300 0.059 0.000 1.167 203 P CA 0.261 63.429 63.100 0.112 0.000 0.763 203 P CB -0.065 31.841 31.700 0.343 0.000 0.835 204 R N 0.947 121.206 120.500 -0.403 0.000 2.585 204 R HA 0.071 4.411 4.340 0.000 0.000 0.275 204 R C -0.043 176.172 176.300 -0.140 0.000 1.018 204 R CA 0.441 56.242 56.100 -0.498 0.000 1.072 204 R CB 0.167 29.810 30.300 -1.096 0.000 0.953 204 R HN -0.155 nan 8.270 nan 0.000 0.419 205 K N 4.989 125.403 120.400 0.024 0.000 2.156 205 K HA 0.456 4.776 4.320 0.000 0.000 0.250 205 K C -2.303 174.333 176.600 0.061 0.000 0.955 205 K CA -1.917 54.400 56.287 0.051 0.000 0.855 205 K CB 1.405 33.958 32.500 0.088 0.000 1.101 205 K HN 0.404 nan 8.250 nan 0.000 0.434 206 P HA 0.239 nan 4.420 nan 0.000 0.274 206 P C -2.609 174.726 177.300 0.059 0.000 1.246 206 P CA -1.511 61.619 63.100 0.049 0.000 0.795 206 P CB -0.054 31.666 31.700 0.033 0.000 1.006 207 P HA 0.120 nan 4.420 nan 0.000 0.271 207 P C -0.390 176.932 177.300 0.037 0.000 1.218 207 P CA 0.040 63.151 63.100 0.018 0.000 0.780 207 P CB 0.088 31.801 31.700 0.021 0.000 0.901 208 A N 2.687 125.531 122.820 0.039 0.000 2.488 208 A HA 0.328 4.648 4.320 0.000 0.000 0.249 208 A C 0.352 177.960 177.584 0.041 0.000 1.083 208 A CA -0.105 51.971 52.037 0.064 0.000 0.768 208 A CB -0.472 18.576 19.000 0.079 0.000 1.017 208 A HN 0.609 nan 8.150 nan 0.000 0.496 209 D N 1.592 122.018 120.400 0.043 0.000 2.487 209 D HA 0.541 5.181 4.640 0.000 0.000 0.262 209 D C 1.045 177.363 176.300 0.030 0.000 1.130 209 D CA -0.070 53.949 54.000 0.031 0.000 1.038 209 D CB 0.776 41.592 40.800 0.027 0.000 1.142 209 D HN 0.360 nan 8.370 nan 0.000 0.575 210 A N -0.012 122.822 122.820 0.024 0.000 1.917 210 A HA -0.264 4.056 4.320 0.000 0.000 0.219 210 A C 1.965 179.560 177.584 0.018 0.000 1.182 210 A CA 2.419 54.469 52.037 0.022 0.000 0.633 210 A CB -0.914 18.096 19.000 0.016 0.000 0.819 210 A HN 0.711 nan 8.150 nan 0.000 0.448 211 K N -0.301 120.108 120.400 0.015 0.000 2.057 211 K HA -0.073 4.247 4.320 0.000 0.000 0.207 211 K C 2.030 178.635 176.600 0.010 0.000 1.049 211 K CA 1.385 57.677 56.287 0.009 0.000 0.931 211 K CB -0.353 32.151 32.500 0.008 0.000 0.714 211 K HN 0.342 nan 8.250 nan 0.000 0.440 212 A N 1.111 123.944 122.820 0.023 0.000 1.968 212 A HA -0.065 4.255 4.320 0.000 0.000 0.217 212 A C 2.002 179.593 177.584 0.011 0.000 1.169 212 A CA 0.902 52.956 52.037 0.027 0.000 0.638 212 A CB -0.452 18.588 19.000 0.067 0.000 0.812 212 A HN 0.387 nan 8.150 nan 0.000 0.446 213 L N 0.275 121.519 121.223 0.035 0.000 2.046 213 L HA -0.149 4.191 4.340 0.000 0.000 0.208 213 L C 2.271 179.169 176.870 0.046 0.000 1.077 213 L CA 2.608 57.494 54.840 0.077 0.000 0.747 213 L CB -0.566 41.547 42.059 0.089 0.000 0.896 213 L HN 0.609 nan 8.230 nan 0.000 0.432 214 E N -0.381 119.819 120.200 0.001 0.000 2.038 214 E HA -0.273 4.078 4.350 0.000 0.000 0.195 214 E C 1.949 178.508 176.600 -0.069 0.000 1.000 214 E CA 1.737 58.113 56.400 -0.040 0.000 0.803 214 E CB -0.180 29.502 29.700 -0.030 0.000 0.750 214 E HN 0.657 nan 8.360 nan 0.000 0.448 215 E N -0.212 119.957 120.200 -0.051 0.000 2.204 215 E HA -0.163 4.187 4.350 0.000 0.000 0.195 215 E C 1.825 178.370 176.600 -0.092 0.000 0.990 215 E CA 0.759 57.121 56.400 -0.063 0.000 0.821 215 E CB -0.048 29.630 29.700 -0.037 0.000 0.750 215 E HN 0.336 nan 8.360 nan 0.000 0.477 216 A N 0.934 123.702 122.820 -0.086 0.000 2.123 216 A HA -0.032 4.288 4.320 0.000 0.000 0.214 216 A C 1.924 179.482 177.584 -0.044 0.000 1.152 216 A CA 0.393 52.402 52.037 -0.047 0.000 0.728 216 A CB -0.036 18.895 19.000 -0.115 0.000 0.814 216 A HN 0.037 nan 8.150 nan 0.000 0.464 217 R N 0.116 120.442 120.500 -0.290 0.000 2.093 217 R HA -0.007 4.334 4.340 0.000 0.000 0.224 217 R C 1.528 177.625 176.300 -0.337 0.000 1.101 217 R CA 1.181 56.924 56.100 -0.595 0.000 0.979 217 R CB -0.185 29.802 30.300 -0.523 0.000 0.877 217 R HN 0.421 nan 8.270 nan 0.000 0.441 218 K N 0.197 120.464 120.400 -0.221 0.000 2.519 218 K HA -0.074 4.246 4.320 0.000 0.000 0.196 218 K C 1.530 178.015 176.600 -0.192 0.000 1.041 218 K CA 0.904 57.088 56.287 -0.171 0.000 0.954 218 K CB 0.125 32.549 32.500 -0.127 0.000 0.774 218 K HN 0.253 nan 8.250 nan 0.000 0.480 219 I N -1.662 118.757 120.570 -0.251 0.000 3.345 219 I HA -0.038 4.132 4.170 0.000 0.000 0.258 219 I C 1.253 177.107 176.117 -0.438 0.000 1.134 219 I CA 0.411 61.462 61.300 -0.415 0.000 1.457 219 I CB 0.138 37.750 38.000 -0.647 0.000 1.425 219 I HN -0.067 nan 8.210 nan 0.000 0.461 220 F N 0.761 120.699 119.950 -0.019 0.000 2.505 220 F HA 0.300 4.827 4.527 -0.000 0.000 0.289 220 F C 0.123 175.955 175.800 0.053 0.000 1.101 220 F CA -0.244 57.806 58.000 0.083 0.000 1.446 220 F CB 0.098 39.248 39.000 0.250 0.000 1.123 220 F HN -0.193 nan 8.300 nan 0.000 0.564 221 R N -0.012 120.501 120.500 0.023 0.000 1.592 221 R HA -0.082 4.258 4.340 0.000 0.000 0.402 221 R C -1.385 174.944 176.300 0.049 0.000 1.261 221 R CA 0.424 56.461 56.100 -0.106 0.000 0.987 221 R CB -2.038 28.249 30.300 -0.022 0.000 3.043 221 R HN 0.396 nan 8.270 nan 0.000 0.493 222 F N 0.000 119.972 119.950 0.036 0.000 2.286 222 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 222 F CA 0.000 58.013 58.000 0.022 0.000 1.383 222 F CB 0.000 39.010 39.000 0.016 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574