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 1xuq_1_B DATA FIRST_RESID 3 DATA SEQUENCE KHELPNLPYA YDALEPHFDK ETMNIHHTKH HNTYITNLNA ALEGHAELAD DATA SEQUENCE KSVEELVANL NEVPEAIRTA VRNNGGGHAN HTFFWTILSP NGGGQPVGEL DATA SEQUENCE ATAIEAKFGS FDAFKEEFAK AGATRFGSGW AWLVVNNGEL EVTSTPNQDS DATA SEQUENCE PLTEGKTPVI GLDVWEHAYY LNYQNRRPDY IGAFWNVVDW NAAEKRYQEA 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.517 176.600 -0.139 0.000 0.988 3 K CA 0.000 56.245 56.287 -0.071 0.000 0.838 3 K CB 0.000 32.445 32.500 -0.091 0.000 1.064 4 H N 2.174 121.257 119.070 0.022 0.000 2.580 4 H HA 0.334 4.891 4.556 0.002 0.000 0.322 4 H C -0.629 174.678 175.328 -0.034 0.000 1.082 4 H CA 0.240 56.301 56.048 0.022 0.000 1.383 4 H CB 1.328 31.071 29.762 -0.031 0.000 1.450 4 H HN 0.241 nan 8.280 nan 0.000 0.505 5 E N 1.489 121.766 120.200 0.129 0.000 2.277 5 E HA 0.221 4.572 4.350 0.002 0.000 0.266 5 E C -0.724 175.911 176.600 0.059 0.000 0.901 5 E CA -1.157 55.276 56.400 0.055 0.000 0.782 5 E CB 2.543 32.279 29.700 0.060 0.000 1.228 5 E HN 0.226 nan 8.360 nan 0.000 0.424 6 L N 4.163 125.368 121.223 -0.030 0.000 2.361 6 L HA 0.290 4.631 4.340 0.002 0.000 0.278 6 L C -2.218 174.688 176.870 0.060 0.000 1.113 6 L CA -1.241 53.553 54.840 -0.078 0.000 0.849 6 L CB 0.213 42.138 42.059 -0.223 0.000 1.155 6 L HN 0.341 nan 8.230 nan 0.000 0.452 7 P HA 0.149 nan 4.420 nan 0.000 0.275 7 P C -1.029 176.382 177.300 0.186 0.000 1.227 7 P CA -0.233 62.982 63.100 0.193 0.000 0.781 7 P CB 0.507 32.371 31.700 0.274 0.000 0.906 8 N N 0.858 119.598 118.700 0.067 0.000 2.453 8 N HA 0.137 4.878 4.740 0.002 0.000 0.253 8 N C 0.194 175.551 175.510 -0.255 0.000 1.252 8 N CA -0.565 52.465 53.050 -0.033 0.000 0.917 8 N CB 0.263 38.715 38.487 -0.057 0.000 1.117 8 N HN 0.360 nan 8.380 nan 0.000 0.442 9 L N 2.363 123.227 121.223 -0.598 0.000 2.483 9 L HA 0.088 4.429 4.340 0.002 0.000 0.276 9 L C -1.177 175.265 176.870 -0.712 0.000 1.213 9 L CA -1.187 53.122 54.840 -0.885 0.000 0.843 9 L CB 0.359 41.684 42.059 -1.223 0.000 1.107 9 L HN 0.530 nan 8.230 nan 0.000 0.487 10 P HA 0.041 nan 4.420 nan 0.000 0.253 10 P C -1.276 175.742 177.300 -0.469 0.000 1.260 10 P CA 0.613 63.394 63.100 -0.532 0.000 0.800 10 P CB 0.042 31.558 31.700 -0.307 0.000 1.162 11 Y N -3.496 116.697 120.300 -0.179 0.000 2.689 11 Y HA 0.726 5.277 4.550 0.001 0.000 0.333 11 Y C -0.228 175.537 175.900 -0.226 0.000 1.208 11 Y CA -2.904 55.104 58.100 -0.154 0.000 1.055 11 Y CB -0.030 38.362 38.460 -0.113 0.000 1.304 11 Y HN -0.159 nan 8.280 nan 0.000 0.455 12 A N 0.132 122.998 122.820 0.077 0.000 2.429 12 A HA 0.227 4.548 4.320 0.002 0.000 0.242 12 A C -0.020 177.574 177.584 0.016 0.000 1.088 12 A CA -0.116 51.928 52.037 0.012 0.000 0.784 12 A CB -0.329 18.712 19.000 0.069 0.000 1.038 12 A HN 0.870 nan 8.150 nan 0.000 0.501 13 Y N -0.101 120.247 120.300 0.081 0.000 2.421 13 Y HA -0.146 4.405 4.550 0.002 0.000 0.292 13 Y C 1.681 177.646 175.900 0.108 0.000 1.136 13 Y CA 1.839 59.992 58.100 0.088 0.000 1.255 13 Y CB 0.068 38.560 38.460 0.055 0.000 0.991 13 Y HN 0.779 nan 8.280 nan 0.000 0.552 14 D N -1.320 119.202 120.400 0.203 0.000 2.363 14 D HA 0.121 4.762 4.640 0.002 0.000 0.214 14 D C 1.620 177.967 176.300 0.079 0.000 1.093 14 D CA 0.594 54.675 54.000 0.135 0.000 0.837 14 D CB -0.351 40.512 40.800 0.106 0.000 0.948 14 D HN 0.168 nan 8.370 nan 0.000 0.507 15 A N 0.491 123.348 122.820 0.061 0.000 2.066 15 A HA 0.068 4.388 4.320 0.002 0.000 0.218 15 A C 1.952 179.488 177.584 -0.080 0.000 1.157 15 A CA 0.520 52.549 52.037 -0.013 0.000 0.670 15 A CB -0.478 18.510 19.000 -0.020 0.000 0.804 15 A HN 0.342 nan 8.150 nan 0.000 0.453 16 L N 0.002 121.188 121.223 -0.061 0.000 2.653 16 L HA 0.148 4.489 4.340 0.002 0.000 0.231 16 L C 0.006 176.907 176.870 0.050 0.000 1.153 16 L CA -0.299 54.508 54.840 -0.054 0.000 0.933 16 L CB -0.203 41.798 42.059 -0.096 0.000 1.175 16 L HN 0.268 nan 8.230 nan 0.000 0.473 17 E N 2.119 122.335 120.200 0.027 0.000 2.366 17 E HA 0.097 4.448 4.350 0.002 0.000 0.266 17 E C -1.449 175.030 176.600 -0.203 0.000 1.051 17 E CA -1.252 55.130 56.400 -0.030 0.000 0.884 17 E CB 1.055 30.754 29.700 -0.003 0.000 1.006 17 E HN 0.009 nan 8.360 nan 0.000 0.417 18 P HA 0.018 nan 4.420 nan 0.000 0.257 18 P C 0.570 177.780 177.300 -0.151 0.000 1.281 18 P CA 0.539 63.498 63.100 -0.234 0.000 0.826 18 P CB 0.279 31.855 31.700 -0.208 0.000 1.237 19 H N -0.131 119.017 119.070 0.130 0.000 2.307 19 H HA 0.073 4.630 4.556 0.001 0.000 0.303 19 H C 0.274 175.939 175.328 0.562 0.000 1.073 19 H CA 0.850 57.023 56.048 0.208 0.000 1.338 19 H CB -0.339 29.371 29.762 -0.087 0.000 1.389 19 H HN 0.123 nan 8.280 nan 0.000 0.503 20 F N 3.010 123.155 119.950 0.324 0.000 2.449 20 F HA 0.179 4.708 4.527 0.003 0.000 0.342 20 F C 0.322 176.255 175.800 0.222 0.000 1.127 20 F CA -2.246 55.960 58.000 0.342 0.000 0.975 20 F CB 0.986 40.199 39.000 0.356 0.000 1.146 20 F HN 0.076 nan 8.300 nan 0.000 0.444 21 D N 2.689 123.304 120.400 0.359 0.000 2.339 21 D HA 0.068 4.709 4.640 0.002 0.000 0.245 21 D C 0.811 177.247 176.300 0.227 0.000 1.115 21 D CA -0.365 53.757 54.000 0.205 0.000 0.917 21 D CB 1.604 42.473 40.800 0.114 0.000 1.192 21 D HN 0.691 nan 8.370 nan 0.000 0.428 22 K N 1.094 121.600 120.400 0.176 0.000 2.148 22 K HA -0.185 4.136 4.320 0.002 0.000 0.204 22 K C 1.092 177.793 176.600 0.170 0.000 1.050 22 K CA 0.928 57.333 56.287 0.197 0.000 0.942 22 K CB -0.056 32.537 32.500 0.154 0.000 0.724 22 K HN 0.211 nan 8.250 nan 0.000 0.446 23 E N 1.232 121.505 120.200 0.120 0.000 2.051 23 E HA -0.117 4.234 4.350 0.002 0.000 0.192 23 E C 2.078 178.759 176.600 0.135 0.000 0.991 23 E CA 2.136 58.590 56.400 0.091 0.000 0.799 23 E CB -0.646 29.092 29.700 0.063 0.000 0.748 23 E HN 0.343 nan 8.360 nan 0.000 0.449 24 T N 1.058 115.715 114.554 0.172 0.000 2.684 24 T HA -0.161 4.190 4.350 0.002 0.000 0.267 24 T C 1.735 176.644 174.700 0.347 0.000 1.036 24 T CA 1.450 63.685 62.100 0.226 0.000 1.148 24 T CB -0.144 68.844 68.868 0.200 0.000 0.863 24 T HN 0.062 nan 8.240 nan 0.000 0.436 25 M N 1.716 121.543 119.600 0.379 0.000 2.082 25 M HA -0.129 4.352 4.480 0.002 0.000 0.258 25 M C 2.242 178.805 176.300 0.440 0.000 1.069 25 M CA 1.349 56.919 55.300 0.450 0.000 1.102 25 M CB -1.556 31.308 32.600 0.440 0.000 1.336 25 M HN 0.399 nan 8.290 nan 0.000 0.404 26 N N 0.770 119.639 118.700 0.281 0.000 2.025 26 N HA -0.156 4.584 4.740 0.002 0.000 0.194 26 N C 1.774 177.357 175.510 0.121 0.000 1.044 26 N CA 1.579 54.637 53.050 0.013 0.000 0.851 26 N CB 0.002 38.381 38.487 -0.179 0.000 1.036 26 N HN 0.300 nan 8.380 nan 0.000 0.422 27 I N 0.032 120.697 120.570 0.158 0.000 2.252 27 I HA -0.228 3.943 4.170 0.002 0.000 0.245 27 I C 2.536 178.853 176.117 0.333 0.000 1.102 27 I CA 0.964 62.362 61.300 0.164 0.000 1.385 27 I CB -0.608 37.476 38.000 0.139 0.000 1.064 27 I HN 0.345 nan 8.210 nan 0.000 0.414 28 H N -0.328 118.939 119.070 0.329 0.000 2.353 28 H HA -0.229 4.329 4.556 0.004 0.000 0.300 28 H C 2.396 178.035 175.328 0.518 0.000 1.090 28 H CA 1.703 58.006 56.048 0.425 0.000 1.327 28 H CB 0.169 30.254 29.762 0.539 0.000 1.383 28 H HN 0.406 nan 8.280 nan 0.000 0.508 29 H N -0.546 118.732 119.070 0.347 0.000 2.306 29 H HA -0.080 4.476 4.556 0.001 0.000 0.307 29 H C 2.262 177.683 175.328 0.155 0.000 1.061 29 H CA 1.683 57.831 56.048 0.166 0.000 1.359 29 H CB 0.124 29.787 29.762 -0.165 0.000 1.407 29 H HN 0.458 nan 8.280 nan 0.000 0.517 30 T N -1.477 113.075 114.554 -0.004 0.000 3.067 30 T HA 0.059 4.410 4.350 0.002 0.000 0.261 30 T C 1.505 176.137 174.700 -0.114 0.000 1.110 30 T CA 0.361 62.376 62.100 -0.143 0.000 1.113 30 T CB 0.262 69.072 68.868 -0.097 0.000 0.917 30 T HN 0.241 nan 8.240 nan 0.000 0.499 31 K N -0.187 120.172 120.400 -0.068 0.000 2.313 31 K HA 0.209 4.530 4.320 0.002 0.000 0.215 31 K C 2.273 178.738 176.600 -0.224 0.000 1.109 31 K CA 0.175 56.363 56.287 -0.165 0.000 0.895 31 K CB -0.346 32.024 32.500 -0.217 0.000 1.234 31 K HN 0.318 nan 8.250 nan 0.000 0.463 32 H N 0.879 119.864 119.070 -0.142 0.000 2.270 32 H HA -0.126 4.430 4.556 -0.000 0.000 0.299 32 H C 2.213 177.362 175.328 -0.298 0.000 1.077 32 H CA 1.827 57.680 56.048 -0.325 0.000 1.294 32 H CB -0.257 29.291 29.762 -0.357 0.000 1.371 32 H HN 0.405 nan 8.280 nan 0.000 0.491 33 H N 0.600 119.664 119.070 -0.009 0.000 2.321 33 H HA -0.104 4.452 4.556 0.001 0.000 0.300 33 H C 2.416 177.775 175.328 0.051 0.000 1.087 33 H CA 0.772 56.894 56.048 0.122 0.000 1.319 33 H CB 0.197 30.166 29.762 0.345 0.000 1.379 33 H HN 0.276 nan 8.280 nan 0.000 0.501 34 N N -0.421 118.274 118.700 -0.009 0.000 2.094 34 N HA -0.155 4.586 4.740 0.002 0.000 0.191 34 N C 1.487 176.939 175.510 -0.096 0.000 1.023 34 N CA 1.847 54.825 53.050 -0.120 0.000 0.857 34 N CB -0.037 38.353 38.487 -0.162 0.000 1.013 34 N HN 0.342 nan 8.380 nan 0.000 0.426 35 T N 0.025 114.488 114.554 -0.152 0.000 2.821 35 T HA -0.097 4.254 4.350 0.002 0.000 0.267 35 T C 1.380 176.010 174.700 -0.116 0.000 1.046 35 T CA 0.938 62.927 62.100 -0.186 0.000 1.139 35 T CB -0.346 68.340 68.868 -0.302 0.000 0.871 35 T HN 0.295 nan 8.240 nan 0.000 0.454 36 Y N 1.262 121.564 120.300 0.004 0.000 2.165 36 Y HA -0.039 4.512 4.550 0.002 0.000 0.286 36 Y C 2.202 178.089 175.900 -0.023 0.000 1.155 36 Y CA 0.244 58.360 58.100 0.026 0.000 1.164 36 Y CB -0.768 37.748 38.460 0.094 0.000 0.978 36 Y HN 0.238 nan 8.280 nan 0.000 0.513 37 I N -1.075 119.542 120.570 0.078 0.000 2.202 37 I HA -0.300 3.871 4.170 0.002 0.000 0.242 37 I C 2.217 178.303 176.117 -0.051 0.000 1.091 37 I CA 1.669 62.905 61.300 -0.107 0.000 1.368 37 I CB -0.731 37.138 38.000 -0.219 0.000 1.058 37 I HN 0.168 nan 8.210 nan 0.000 0.410 38 T N 0.640 115.171 114.554 -0.037 0.000 2.684 38 T HA -0.206 4.145 4.350 0.002 0.000 0.267 38 T C 1.609 176.307 174.700 -0.003 0.000 1.036 38 T CA 1.972 64.056 62.100 -0.027 0.000 1.148 38 T CB -0.530 68.312 68.868 -0.043 0.000 0.863 38 T HN 0.437 nan 8.240 nan 0.000 0.436 39 N N 0.413 119.121 118.700 0.012 0.000 2.270 39 N HA 0.009 4.750 4.740 0.002 0.000 0.181 39 N C 1.749 177.280 175.510 0.035 0.000 1.016 39 N CA 0.354 53.423 53.050 0.031 0.000 0.870 39 N CB -0.138 38.383 38.487 0.057 0.000 0.979 39 N HN 0.127 nan 8.380 nan 0.000 0.431 40 L N 1.909 123.149 121.223 0.028 0.000 1.994 40 L HA -0.111 4.230 4.340 0.002 0.000 0.208 40 L C 1.618 178.501 176.870 0.023 0.000 1.071 40 L CA 1.715 56.554 54.840 -0.001 0.000 0.745 40 L CB -0.673 41.339 42.059 -0.079 0.000 0.892 40 L HN 0.113 nan 8.230 nan 0.000 0.431 41 N N 0.123 118.847 118.700 0.041 0.000 2.149 41 N HA -0.154 4.587 4.740 0.002 0.000 0.188 41 N C 1.813 177.359 175.510 0.060 0.000 1.019 41 N CA 1.555 54.652 53.050 0.078 0.000 0.857 41 N CB -0.483 38.043 38.487 0.065 0.000 0.997 41 N HN 0.545 nan 8.380 nan 0.000 0.426 42 A N 0.931 123.775 122.820 0.040 0.000 1.902 42 A HA 0.022 4.343 4.320 0.002 0.000 0.217 42 A C 2.333 179.945 177.584 0.046 0.000 1.181 42 A CA 1.932 53.993 52.037 0.039 0.000 0.623 42 A CB -0.779 18.237 19.000 0.027 0.000 0.818 42 A HN 0.319 nan 8.150 nan 0.000 0.443 43 A N -0.627 122.212 122.820 0.032 0.000 2.015 43 A HA 0.115 4.436 4.320 0.002 0.000 0.219 43 A C 1.917 179.495 177.584 -0.010 0.000 1.163 43 A CA 1.161 53.203 52.037 0.009 0.000 0.646 43 A CB -0.451 18.542 19.000 -0.012 0.000 0.806 43 A HN 0.458 nan 8.150 nan 0.000 0.448 44 L N -0.126 121.115 121.223 0.029 0.000 2.599 44 L HA 0.052 4.393 4.340 0.002 0.000 0.230 44 L C 0.130 177.105 176.870 0.175 0.000 1.141 44 L CA -0.157 54.728 54.840 0.074 0.000 0.877 44 L CB -0.280 41.841 42.059 0.104 0.000 1.009 44 L HN 0.358 nan 8.230 nan 0.000 0.447 45 E N 0.540 120.829 120.200 0.148 0.000 2.415 45 E HA 0.178 4.529 4.350 0.002 0.000 0.260 45 E C 1.064 177.776 176.600 0.186 0.000 1.016 45 E CA 0.744 57.224 56.400 0.132 0.000 0.924 45 E CB 0.390 30.141 29.700 0.085 0.000 0.961 45 E HN 0.318 nan 8.360 nan 0.000 0.459 46 G N 3.792 112.653 108.800 0.102 0.000 2.194 46 G HA2 -0.246 3.715 3.960 0.002 0.000 0.236 46 G HA3 -0.246 3.715 3.960 0.002 0.000 0.236 46 G C 0.096 174.870 174.900 -0.211 0.000 0.987 46 G CA -0.333 44.742 45.100 -0.041 0.000 0.635 46 G HN 0.731 nan 8.290 nan 0.000 0.520 47 H N 0.028 119.114 119.070 0.027 0.000 2.429 47 H HA 0.568 5.125 4.556 0.002 0.000 0.237 47 H C 1.693 177.039 175.328 0.031 0.000 1.378 47 H CA 0.213 56.279 56.048 0.029 0.000 1.170 47 H CB 0.631 30.414 29.762 0.034 0.000 1.671 47 H HN 0.396 nan 8.280 nan 0.000 0.541 48 A N 1.487 124.360 122.820 0.089 0.000 2.024 48 A HA -0.250 4.071 4.320 0.002 0.000 0.220 48 A C 2.251 179.870 177.584 0.058 0.000 1.164 48 A CA 1.774 53.849 52.037 0.063 0.000 0.643 48 A CB -0.041 18.977 19.000 0.031 0.000 0.806 48 A HN 0.569 nan 8.150 nan 0.000 0.451 49 E N 0.385 120.621 120.200 0.060 0.000 2.051 49 E HA -0.145 4.206 4.350 0.002 0.000 0.192 49 E C 1.783 178.424 176.600 0.069 0.000 0.991 49 E CA 1.263 57.695 56.400 0.053 0.000 0.799 49 E CB -0.727 29.000 29.700 0.045 0.000 0.748 49 E HN 0.505 nan 8.360 nan 0.000 0.449 50 L N 0.355 121.639 121.223 0.101 0.000 2.046 50 L HA -0.093 4.248 4.340 0.002 0.000 0.208 50 L C 2.492 179.424 176.870 0.104 0.000 1.077 50 L CA 1.161 56.061 54.840 0.099 0.000 0.747 50 L CB -0.522 41.601 42.059 0.107 0.000 0.896 50 L HN 0.350 nan 8.230 nan 0.000 0.432 51 A N -1.148 121.739 122.820 0.110 0.000 2.178 51 A HA -0.202 4.119 4.320 0.002 0.000 0.218 51 A C 1.644 179.245 177.584 0.028 0.000 1.157 51 A CA 1.464 53.565 52.037 0.106 0.000 0.689 51 A CB -0.367 18.688 19.000 0.091 0.000 0.787 51 A HN 0.404 nan 8.150 nan 0.000 0.465 52 D N -0.244 120.173 120.400 0.028 0.000 2.339 52 D HA 0.057 4.697 4.640 0.002 0.000 0.217 52 D C 0.164 176.474 176.300 0.016 0.000 1.050 52 D CA 0.235 54.233 54.000 -0.002 0.000 0.856 52 D CB 0.221 41.024 40.800 0.005 0.000 0.922 52 D HN 0.462 nan 8.370 nan 0.000 0.518 53 K N 1.156 121.589 120.400 0.054 0.000 2.202 53 K HA 0.149 4.470 4.320 0.002 0.000 0.264 53 K C 0.714 177.378 176.600 0.106 0.000 1.010 53 K CA -0.261 56.068 56.287 0.070 0.000 0.940 53 K CB 1.125 33.673 32.500 0.080 0.000 0.983 53 K HN -0.058 nan 8.250 nan 0.000 0.475 54 S N 0.259 116.016 115.700 0.095 0.000 2.579 54 S HA -0.020 4.450 4.470 0.002 0.000 0.275 54 S C 1.178 175.879 174.600 0.169 0.000 1.345 54 S CA -0.755 57.524 58.200 0.131 0.000 1.031 54 S CB 1.345 64.591 63.200 0.076 0.000 0.892 54 S HN 0.464 nan 8.310 nan 0.000 0.529 55 V N 2.174 122.219 119.914 0.219 0.000 2.407 55 V HA -0.122 3.999 4.120 0.002 0.000 0.248 55 V C 2.242 178.348 176.094 0.020 0.000 1.055 55 V CA 2.443 64.819 62.300 0.127 0.000 1.049 55 V CB -1.089 30.777 31.823 0.071 0.000 0.662 55 V HN 0.982 nan 8.190 nan 0.000 0.455 56 E N 0.168 120.369 120.200 0.001 0.000 2.058 56 E HA -0.250 4.101 4.350 0.002 0.000 0.194 56 E C 2.220 178.799 176.600 -0.034 0.000 0.997 56 E CA 1.855 58.230 56.400 -0.041 0.000 0.801 56 E CB -0.324 29.356 29.700 -0.033 0.000 0.746 56 E HN 0.736 nan 8.360 nan 0.000 0.450 57 E N 0.073 120.272 120.200 -0.002 0.000 2.077 57 E HA -0.200 4.151 4.350 0.002 0.000 0.193 57 E C 2.006 178.607 176.600 0.001 0.000 0.989 57 E CA 0.657 57.057 56.400 -0.001 0.000 0.800 57 E CB -0.050 29.660 29.700 0.017 0.000 0.746 57 E HN 0.132 nan 8.360 nan 0.000 0.452 58 L N 0.421 121.656 121.223 0.021 0.000 2.012 58 L HA -0.185 4.156 4.340 0.002 0.000 0.210 58 L C 2.223 179.085 176.870 -0.014 0.000 1.073 58 L CA 1.494 56.345 54.840 0.019 0.000 0.748 58 L CB -0.387 41.700 42.059 0.046 0.000 0.891 58 L HN 0.022 nan 8.230 nan 0.000 0.431 59 V N -0.544 119.348 119.914 -0.036 0.000 2.591 59 V HA -0.096 4.025 4.120 0.002 0.000 0.249 59 V C 2.664 178.715 176.094 -0.072 0.000 1.053 59 V CA 1.147 63.410 62.300 -0.063 0.000 1.068 59 V CB -0.866 30.900 31.823 -0.096 0.000 0.689 59 V HN 0.566 nan 8.190 nan 0.000 0.462 60 A N 0.340 123.117 122.820 -0.071 0.000 1.972 60 A HA -0.127 4.194 4.320 0.002 0.000 0.219 60 A C 1.416 178.970 177.584 -0.050 0.000 1.169 60 A CA 1.490 53.484 52.037 -0.072 0.000 0.635 60 A CB -0.310 18.650 19.000 -0.066 0.000 0.810 60 A HN 0.593 nan 8.150 nan 0.000 0.446 61 N N 0.599 119.279 118.700 -0.034 0.000 2.699 61 N HA 0.183 4.924 4.740 0.002 0.000 0.317 61 N C 0.472 175.971 175.510 -0.017 0.000 1.661 61 N CA -0.331 52.706 53.050 -0.022 0.000 0.979 61 N CB 1.011 39.491 38.487 -0.012 0.000 1.329 61 N HN 0.174 nan 8.380 nan 0.000 0.497 62 L N 1.726 122.934 121.223 -0.025 0.000 2.042 62 L HA -0.190 4.151 4.340 0.002 0.000 0.210 62 L C 1.923 178.786 176.870 -0.013 0.000 1.076 62 L CA 1.685 56.512 54.840 -0.021 0.000 0.749 62 L CB -0.704 41.339 42.059 -0.027 0.000 0.893 62 L HN 0.488 nan 8.230 nan 0.000 0.432 63 N N -0.139 118.554 118.700 -0.012 0.000 2.133 63 N HA -0.292 4.449 4.740 0.002 0.000 0.193 63 N C 1.029 176.540 175.510 0.000 0.000 1.012 63 N CA 1.699 54.746 53.050 -0.006 0.000 0.871 63 N CB -0.457 38.026 38.487 -0.006 0.000 1.011 63 N HN 0.532 nan 8.380 nan 0.000 0.435 64 E N 0.507 120.708 120.200 0.002 0.000 2.489 64 E HA 0.132 4.483 4.350 0.002 0.000 0.193 64 E C -0.315 176.293 176.600 0.014 0.000 1.057 64 E CA -0.249 56.157 56.400 0.009 0.000 0.866 64 E CB 0.591 30.297 29.700 0.010 0.000 0.916 64 E HN 0.138 nan 8.360 nan 0.000 0.500 65 V N 3.569 123.485 119.914 0.004 0.000 2.508 65 V HA 0.086 4.207 4.120 0.002 0.000 0.281 65 V C -2.106 173.989 176.094 0.002 0.000 1.041 65 V CA -1.844 60.453 62.300 -0.005 0.000 1.016 65 V CB 0.477 32.285 31.823 -0.025 0.000 0.984 65 V HN 0.012 nan 8.190 nan 0.000 0.478 66 P HA -0.058 nan 4.420 nan 0.000 0.260 66 P C 0.971 178.283 177.300 0.019 0.000 1.172 66 P CA 0.375 63.501 63.100 0.043 0.000 0.760 66 P CB 0.504 32.272 31.700 0.114 0.000 0.773 67 E N 3.945 124.160 120.200 0.025 0.000 2.136 67 E HA -0.305 4.046 4.350 0.002 0.000 0.202 67 E C 1.785 178.396 176.600 0.018 0.000 1.019 67 E CA 2.243 58.654 56.400 0.018 0.000 0.819 67 E CB -0.361 29.352 29.700 0.021 0.000 0.739 67 E HN 0.493 nan 8.360 nan 0.000 0.458 68 A N 1.071 123.910 122.820 0.031 0.000 1.948 68 A HA -0.186 4.135 4.320 0.002 0.000 0.220 68 A C 2.232 179.825 177.584 0.014 0.000 1.177 68 A CA 1.936 53.994 52.037 0.035 0.000 0.636 68 A CB -0.650 18.389 19.000 0.065 0.000 0.815 68 A HN 0.483 nan 8.150 nan 0.000 0.449 69 I N -5.182 115.377 120.570 -0.020 0.000 4.025 69 I HA 0.344 4.515 4.170 0.002 0.000 0.336 69 I C 1.707 177.794 176.117 -0.048 0.000 1.390 69 I CA -0.020 61.246 61.300 -0.058 0.000 1.099 69 I CB 0.151 38.047 38.000 -0.173 0.000 1.049 69 I HN 0.127 nan 8.210 nan 0.000 0.394 70 R N 1.429 121.913 120.500 -0.026 0.000 2.073 70 R HA -0.099 4.242 4.340 0.002 0.000 0.234 70 R C 1.969 178.267 176.300 -0.003 0.000 1.134 70 R CA 2.310 58.399 56.100 -0.017 0.000 0.952 70 R CB -0.260 30.036 30.300 -0.006 0.000 0.850 70 R HN 0.372 nan 8.270 nan 0.000 0.433 71 T N 0.449 115.008 114.554 0.009 0.000 2.746 71 T HA -0.127 4.224 4.350 0.002 0.000 0.267 71 T C 1.724 176.444 174.700 0.033 0.000 1.039 71 T CA 1.366 63.481 62.100 0.025 0.000 1.142 71 T CB -0.233 68.654 68.868 0.033 0.000 0.866 71 T HN 0.445 nan 8.240 nan 0.000 0.444 72 A N 0.695 123.529 122.820 0.024 0.000 1.969 72 A HA -0.016 4.305 4.320 0.002 0.000 0.218 72 A C 2.533 180.130 177.584 0.022 0.000 1.169 72 A CA 1.169 53.225 52.037 0.032 0.000 0.635 72 A CB -0.766 18.246 19.000 0.020 0.000 0.810 72 A HN 0.377 nan 8.150 nan 0.000 0.445 73 V N -0.227 119.684 119.914 -0.005 0.000 2.379 73 V HA -0.189 3.932 4.120 0.002 0.000 0.245 73 V C 2.568 178.655 176.094 -0.012 0.000 1.044 73 V CA 1.980 64.270 62.300 -0.017 0.000 1.036 73 V CB -0.778 31.023 31.823 -0.036 0.000 0.664 73 V HN 0.663 nan 8.190 nan 0.000 0.453 74 R N 0.454 120.953 120.500 -0.003 0.000 2.096 74 R HA -0.220 4.121 4.340 0.002 0.000 0.240 74 R C 2.184 178.490 176.300 0.010 0.000 1.139 74 R CA 2.318 58.417 56.100 -0.001 0.000 0.952 74 R CB -0.214 30.094 30.300 0.014 0.000 0.854 74 R HN 0.512 nan 8.270 nan 0.000 0.436 75 N N 0.085 118.812 118.700 0.044 0.000 2.173 75 N HA -0.064 4.677 4.740 0.002 0.000 0.184 75 N C 1.273 176.804 175.510 0.035 0.000 1.025 75 N CA 1.196 54.296 53.050 0.083 0.000 0.852 75 N CB -0.323 38.253 38.487 0.149 0.000 0.998 75 N HN 0.316 nan 8.380 nan 0.000 0.427 76 N N 0.146 118.887 118.700 0.068 0.000 2.336 76 N HA 0.010 4.751 4.740 0.002 0.000 0.177 76 N C 1.788 177.308 175.510 0.016 0.000 1.018 76 N CA 0.825 53.936 53.050 0.102 0.000 0.878 76 N CB -0.273 38.307 38.487 0.155 0.000 0.997 76 N HN 0.215 nan 8.380 nan 0.000 0.433 77 G N 0.949 109.741 108.800 -0.013 0.000 2.418 77 G HA2 -0.186 3.775 3.960 0.002 0.000 0.217 77 G HA3 -0.186 3.775 3.960 0.002 0.000 0.217 77 G C 1.594 176.459 174.900 -0.058 0.000 1.158 77 G CA 1.157 46.237 45.100 -0.033 0.000 0.771 77 G HN 0.378 nan 8.290 nan 0.000 0.545 78 G N 0.999 109.743 108.800 -0.094 0.000 2.491 78 G HA2 -0.044 3.917 3.960 0.002 0.000 0.218 78 G HA3 -0.044 3.917 3.960 0.002 0.000 0.218 78 G C 1.838 176.593 174.900 -0.240 0.000 1.180 78 G CA 1.511 46.520 45.100 -0.153 0.000 0.774 78 G HN 0.624 nan 8.290 nan 0.000 0.562 79 G N -0.093 108.468 108.800 -0.398 0.000 2.476 79 G HA2 -0.316 3.645 3.960 0.002 0.000 0.218 79 G HA3 -0.316 3.645 3.960 0.002 0.000 0.218 79 G C 1.660 176.463 174.900 -0.163 0.000 1.164 79 G CA 1.577 46.238 45.100 -0.731 0.000 0.768 79 G HN 0.558 nan 8.290 nan 0.000 0.560 80 H N 1.293 120.304 119.070 -0.099 0.000 2.326 80 H HA 0.148 4.705 4.556 0.001 0.000 0.301 80 H C 2.714 178.080 175.328 0.064 0.000 1.081 80 H CA 1.796 57.924 56.048 0.133 0.000 1.334 80 H CB -0.582 29.257 29.762 0.128 0.000 1.385 80 H HN 0.270 nan 8.280 nan 0.000 0.504 81 A N 0.730 123.487 122.820 -0.105 0.000 1.883 81 A HA -0.221 4.100 4.320 0.002 0.000 0.217 81 A C 2.316 179.782 177.584 -0.197 0.000 1.186 81 A CA 1.828 53.752 52.037 -0.187 0.000 0.624 81 A CB -0.507 18.383 19.000 -0.184 0.000 0.822 81 A HN 0.537 nan 8.150 nan 0.000 0.444 82 N N -0.492 118.013 118.700 -0.325 0.000 2.084 82 N HA -0.134 4.607 4.740 0.002 0.000 0.190 82 N C 1.537 176.733 175.510 -0.522 0.000 1.030 82 N CA 1.878 54.559 53.050 -0.617 0.000 0.849 82 N CB -0.665 37.101 38.487 -1.202 0.000 1.012 82 N HN 0.738 nan 8.380 nan 0.000 0.423 83 H N -0.286 118.548 119.070 -0.394 0.000 2.403 83 H HA 0.103 4.659 4.556 0.001 0.000 0.298 83 H C 1.937 176.943 175.328 -0.538 0.000 1.059 83 H CA 1.437 57.147 56.048 -0.564 0.000 1.363 83 H CB -0.385 28.905 29.762 -0.786 0.000 1.410 83 H HN 0.122 nan 8.280 nan 0.000 0.528 84 T N 1.009 115.548 114.554 -0.026 0.000 2.635 84 T HA -0.241 4.110 4.350 0.002 0.000 0.267 84 T C 1.738 176.541 174.700 0.172 0.000 1.040 84 T CA 1.616 63.869 62.100 0.255 0.000 1.156 84 T CB -0.619 68.341 68.868 0.155 0.000 0.863 84 T HN 0.262 nan 8.240 nan 0.000 0.430 85 F N 1.341 121.280 119.950 -0.018 0.000 2.063 85 F HA -0.206 4.321 4.527 0.001 0.000 0.298 85 F C 1.961 177.830 175.800 0.116 0.000 1.109 85 F CA 1.430 59.457 58.000 0.045 0.000 1.212 85 F CB -0.648 38.369 39.000 0.029 0.000 0.973 85 F HN 0.125 nan 8.300 nan 0.000 0.480 86 F N 0.158 120.070 119.950 -0.064 0.000 2.065 86 F HA -0.261 4.267 4.527 0.001 0.000 0.298 86 F C 1.930 177.689 175.800 -0.068 0.000 1.112 86 F CA 1.981 59.909 58.000 -0.120 0.000 1.212 86 F CB -1.300 37.555 39.000 -0.242 0.000 0.975 86 F HN 0.127 nan 8.300 nan 0.000 0.476 87 W N -0.030 121.357 121.300 0.146 0.000 2.350 87 W HA -0.192 4.468 4.660 -0.000 0.000 0.289 87 W C 2.491 179.000 176.519 -0.016 0.000 1.215 87 W CA 1.229 58.587 57.345 0.022 0.000 1.236 87 W CB -1.133 28.347 29.460 0.034 0.000 1.130 87 W HN 0.138 nan 8.180 nan 0.000 0.541 88 T N -1.231 113.382 114.554 0.098 0.000 3.129 88 T HA 0.011 4.362 4.350 0.002 0.000 0.251 88 T C 1.079 175.703 174.700 -0.127 0.000 1.117 88 T CA 0.523 62.623 62.100 -0.000 0.000 1.034 88 T CB -0.539 68.312 68.868 -0.027 0.000 0.968 88 T HN 0.161 nan 8.240 nan 0.000 0.526 89 I N -1.134 119.303 120.570 -0.222 0.000 3.914 89 I HA 0.534 4.705 4.170 0.002 0.000 0.333 89 I C -0.253 175.749 176.117 -0.193 0.000 1.449 89 I CA -0.896 60.259 61.300 -0.243 0.000 1.135 89 I CB -0.281 37.520 38.000 -0.331 0.000 1.073 89 I HN 0.092 nan 8.210 nan 0.000 0.401 90 L N -0.036 121.109 121.223 -0.129 0.000 2.319 90 L HA 0.849 5.190 4.340 0.002 0.000 0.267 90 L C -0.009 176.762 176.870 -0.165 0.000 1.011 90 L CA -0.823 53.901 54.840 -0.193 0.000 0.818 90 L CB 1.900 43.842 42.059 -0.195 0.000 1.316 90 L HN 0.172 nan 8.230 nan 0.000 0.432 91 S N -0.043 115.466 115.700 -0.319 0.000 2.558 91 S HA 0.433 4.904 4.470 0.002 0.000 0.277 91 S C -2.477 171.932 174.600 -0.318 0.000 1.143 91 S CA -0.789 57.239 58.200 -0.287 0.000 0.865 91 S CB 1.946 65.073 63.200 -0.122 0.000 1.102 91 S HN 0.408 nan 8.310 nan 0.000 0.454 92 P HA 0.023 nan 4.420 nan 0.000 0.229 92 P C 0.432 177.672 177.300 -0.100 0.000 1.160 92 P CA 0.739 63.735 63.100 -0.173 0.000 0.777 92 P CB -0.219 31.409 31.700 -0.119 0.000 0.814 93 N N -0.066 118.581 118.700 -0.088 0.000 2.279 93 N HA 0.073 4.814 4.740 0.002 0.000 0.226 93 N C 0.725 176.193 175.510 -0.069 0.000 1.126 93 N CA -0.181 52.835 53.050 -0.057 0.000 0.846 93 N CB 0.259 38.727 38.487 -0.031 0.000 1.050 93 N HN 0.014 nan 8.380 nan 0.000 0.502 94 G N -0.794 107.933 108.800 -0.120 0.000 2.574 94 G HA2 0.572 4.533 3.960 0.002 0.000 0.248 94 G HA3 0.572 4.533 3.960 0.002 0.000 0.248 94 G C 0.178 175.017 174.900 -0.101 0.000 1.422 94 G CA 0.204 45.219 45.100 -0.141 0.000 1.051 94 G HN 0.339 nan 8.290 nan 0.000 0.560 95 G N -2.593 106.150 108.800 -0.095 0.000 2.760 95 G HA2 0.493 4.454 3.960 0.002 0.000 0.246 95 G HA3 0.493 4.454 3.960 0.002 0.000 0.246 95 G C 0.840 175.839 174.900 0.165 0.000 1.359 95 G CA 0.453 45.562 45.100 0.015 0.000 0.861 95 G HN 2.805 nan 8.290 nan 0.000 0.541 96 G N -1.438 107.446 108.800 0.140 0.000 2.642 96 G HA2 0.244 4.205 3.960 0.002 0.000 0.231 96 G HA3 0.244 4.205 3.960 0.002 0.000 0.231 96 G C 0.019 174.847 174.900 -0.120 0.000 1.338 96 G CA 0.651 45.781 45.100 0.050 0.000 0.883 96 G HN 1.577 nan 8.290 nan 0.000 0.570 97 Q N 0.587 120.176 119.800 -0.352 0.000 2.306 97 Q HA 0.444 4.785 4.340 0.002 0.000 0.241 97 Q C -2.042 173.268 176.000 -1.150 0.000 0.948 97 Q CA -1.323 53.974 55.803 -0.844 0.000 0.886 97 Q CB 0.418 28.841 28.738 -0.525 0.000 1.227 97 Q HN 0.399 nan 8.270 nan 0.000 0.457 98 P HA 0.003 nan 4.420 nan 0.000 0.269 98 P C -0.534 176.387 177.300 -0.631 0.000 1.217 98 P CA -0.083 62.150 63.100 -1.445 0.000 0.783 98 P CB 0.536 31.325 31.700 -1.518 0.000 0.898 99 V N -2.010 117.712 119.914 -0.322 0.000 3.113 99 V HA 0.949 5.070 4.120 0.002 0.000 0.316 99 V C 0.347 176.377 176.094 -0.107 0.000 1.125 99 V CA -0.015 62.183 62.300 -0.170 0.000 1.026 99 V CB 0.930 32.708 31.823 -0.074 0.000 1.080 99 V HN 0.969 nan 8.190 nan 0.000 0.444 100 G N 1.462 110.222 108.800 -0.067 0.000 2.601 100 G HA2 -0.214 3.747 3.960 0.002 0.000 0.252 100 G HA3 -0.214 3.747 3.960 0.002 0.000 0.252 100 G C 0.300 175.191 174.900 -0.016 0.000 1.294 100 G CA 0.684 45.775 45.100 -0.015 0.000 0.912 100 G HN 1.068 nan 8.290 nan 0.000 0.574 101 E N -0.479 119.756 120.200 0.058 0.000 2.152 101 E HA -0.030 4.321 4.350 0.002 0.000 0.192 101 E C 2.636 179.231 176.600 -0.009 0.000 0.983 101 E CA 0.983 57.438 56.400 0.092 0.000 0.818 101 E CB -0.043 29.788 29.700 0.218 0.000 0.758 101 E HN 0.392 nan 8.360 nan 0.000 0.467 102 L N 1.541 122.693 121.223 -0.118 0.000 2.043 102 L HA -0.213 4.128 4.340 0.002 0.000 0.212 102 L C 2.249 178.903 176.870 -0.361 0.000 1.075 102 L CA 2.155 56.668 54.840 -0.545 0.000 0.752 102 L CB -0.765 41.082 42.059 -0.352 0.000 0.891 102 L HN 0.043 nan 8.230 nan 0.000 0.432 103 A N -1.641 121.018 122.820 -0.269 0.000 1.883 103 A HA -0.234 4.087 4.320 0.002 0.000 0.217 103 A C 2.273 179.732 177.584 -0.209 0.000 1.186 103 A CA 2.485 54.336 52.037 -0.310 0.000 0.624 103 A CB -1.293 17.523 19.000 -0.307 0.000 0.822 103 A HN 0.539 nan 8.150 nan 0.000 0.444 104 T N 0.230 114.699 114.554 -0.142 0.000 2.746 104 T HA 0.002 4.353 4.350 0.002 0.000 0.267 104 T C 2.194 176.851 174.700 -0.071 0.000 1.039 104 T CA 1.550 63.599 62.100 -0.084 0.000 1.142 104 T CB -0.437 68.406 68.868 -0.042 0.000 0.866 104 T HN 0.605 nan 8.240 nan 0.000 0.444 105 A N 0.864 123.624 122.820 -0.101 0.000 1.969 105 A HA 0.026 4.347 4.320 0.002 0.000 0.218 105 A C 2.272 179.821 177.584 -0.059 0.000 1.169 105 A CA 1.023 53.009 52.037 -0.084 0.000 0.635 105 A CB -0.707 18.205 19.000 -0.147 0.000 0.810 105 A HN 0.512 nan 8.150 nan 0.000 0.445 106 I N -0.530 119.996 120.570 -0.073 0.000 2.202 106 I HA -0.247 3.924 4.170 0.002 0.000 0.242 106 I C 2.510 178.728 176.117 0.169 0.000 1.091 106 I CA 1.501 62.861 61.300 0.099 0.000 1.368 106 I CB -0.396 37.521 38.000 -0.137 0.000 1.058 106 I HN 0.423 nan 8.210 nan 0.000 0.410 107 E N 0.839 121.061 120.200 0.037 0.000 2.070 107 E HA -0.276 4.075 4.350 0.002 0.000 0.197 107 E C 2.288 178.911 176.600 0.038 0.000 1.004 107 E CA 1.516 57.943 56.400 0.045 0.000 0.805 107 E CB -0.218 29.477 29.700 -0.009 0.000 0.744 107 E HN 0.541 nan 8.360 nan 0.000 0.451 108 A N 1.501 124.321 122.820 -0.001 0.000 1.855 108 A HA -0.182 4.139 4.320 0.002 0.000 0.215 108 A C 2.116 179.660 177.584 -0.067 0.000 1.191 108 A CA 1.199 53.221 52.037 -0.025 0.000 0.613 108 A CB -0.254 18.729 19.000 -0.028 0.000 0.829 108 A HN -0.045 nan 8.150 nan 0.000 0.442 109 K N -0.899 119.415 120.400 -0.142 0.000 2.025 109 K HA -0.039 4.282 4.320 0.002 0.000 0.207 109 K C 1.351 177.669 176.600 -0.471 0.000 1.049 109 K CA 1.505 57.561 56.287 -0.385 0.000 0.933 109 K CB -0.364 31.738 32.500 -0.664 0.000 0.714 109 K HN 0.522 nan 8.250 nan 0.000 0.438 110 F N -1.059 118.937 119.950 0.078 0.000 2.749 110 F HA 0.179 4.708 4.527 0.002 0.000 0.300 110 F C 1.685 177.529 175.800 0.072 0.000 1.103 110 F CA 0.429 58.495 58.000 0.111 0.000 1.342 110 F CB 0.686 39.811 39.000 0.208 0.000 1.098 110 F HN 0.287 nan 8.300 nan 0.000 0.586 111 G N 0.328 109.223 108.800 0.158 0.000 3.079 111 G HA2 -0.254 3.707 3.960 0.002 0.000 0.214 111 G HA3 -0.254 3.707 3.960 0.002 0.000 0.214 111 G C 0.334 175.294 174.900 0.100 0.000 1.335 111 G CA 0.124 45.285 45.100 0.102 0.000 0.822 111 G HN 0.714 nan 8.290 nan 0.000 0.545 112 S N -1.154 114.631 115.700 0.141 0.000 2.615 112 S HA 0.657 5.127 4.470 0.002 0.000 0.269 112 S C 0.328 175.021 174.600 0.156 0.000 1.161 112 S CA 0.385 58.649 58.200 0.107 0.000 0.817 112 S CB 1.301 64.532 63.200 0.052 0.000 1.131 112 S HN 1.371 nan 8.310 nan 0.000 0.467 113 F N 1.709 121.619 119.950 -0.065 0.000 2.146 113 F HA 0.063 4.591 4.527 0.002 0.000 0.298 113 F C 1.560 177.294 175.800 -0.110 0.000 1.096 113 F CA 1.879 59.806 58.000 -0.121 0.000 1.275 113 F CB -0.727 38.116 39.000 -0.262 0.000 1.008 113 F HN 0.659 nan 8.300 nan 0.000 0.480 114 D N 0.580 120.798 120.400 -0.305 0.000 2.149 114 D HA -0.160 4.481 4.640 0.002 0.000 0.198 114 D C 2.396 178.527 176.300 -0.280 0.000 0.990 114 D CA 1.589 55.348 54.000 -0.401 0.000 0.839 114 D CB -0.654 40.011 40.800 -0.224 0.000 0.948 114 D HN 0.384 nan 8.370 nan 0.000 0.460 115 A N 0.247 123.003 122.820 -0.106 0.000 1.898 115 A HA -0.123 4.198 4.320 0.002 0.000 0.216 115 A C 2.080 179.639 177.584 -0.040 0.000 1.181 115 A CA 0.927 52.949 52.037 -0.025 0.000 0.620 115 A CB -0.941 18.109 19.000 0.084 0.000 0.819 115 A HN 0.273 nan 8.150 nan 0.000 0.442 116 F N 1.061 120.904 119.950 -0.178 0.000 2.095 116 F HA -0.186 4.343 4.527 0.002 0.000 0.298 116 F C 2.074 177.684 175.800 -0.316 0.000 1.104 116 F CA 2.234 59.977 58.000 -0.428 0.000 1.232 116 F CB -0.295 38.386 39.000 -0.532 0.000 0.987 116 F HN 0.107 nan 8.300 nan 0.000 0.475 117 K N 0.208 120.123 120.400 -0.807 0.000 2.063 117 K HA -0.224 4.097 4.320 0.002 0.000 0.208 117 K C 2.026 178.391 176.600 -0.392 0.000 1.048 117 K CA 2.076 57.807 56.287 -0.925 0.000 0.928 117 K CB -0.375 31.358 32.500 -1.277 0.000 0.713 117 K HN 0.462 nan 8.250 nan 0.000 0.442 118 E N 0.565 120.583 120.200 -0.304 0.000 2.077 118 E HA -0.231 4.120 4.350 0.002 0.000 0.193 118 E C 2.086 178.636 176.600 -0.082 0.000 0.989 118 E CA 1.244 57.565 56.400 -0.132 0.000 0.800 118 E CB 0.040 29.681 29.700 -0.098 0.000 0.746 118 E HN 0.336 nan 8.360 nan 0.000 0.452 119 E N 0.207 120.339 120.200 -0.115 0.000 2.072 119 E HA -0.201 4.150 4.350 0.002 0.000 0.191 119 E C 1.828 178.402 176.600 -0.044 0.000 0.985 119 E CA 0.769 57.145 56.400 -0.040 0.000 0.801 119 E CB -0.145 29.579 29.700 0.040 0.000 0.750 119 E HN 0.220 nan 8.360 nan 0.000 0.452 120 F N 0.920 120.677 119.950 -0.322 0.000 2.134 120 F HA -0.118 4.410 4.527 0.002 0.000 0.299 120 F C 2.126 177.889 175.800 -0.062 0.000 1.097 120 F CA 1.611 59.493 58.000 -0.196 0.000 1.264 120 F CB -0.325 38.486 39.000 -0.314 0.000 1.001 120 F HN 0.132 nan 8.300 nan 0.000 0.479 121 A N -0.084 122.860 122.820 0.205 0.000 1.933 121 A HA -0.224 4.097 4.320 0.002 0.000 0.218 121 A C 2.068 179.637 177.584 -0.024 0.000 1.175 121 A CA 1.891 53.996 52.037 0.115 0.000 0.628 121 A CB -0.696 18.404 19.000 0.167 0.000 0.814 121 A HN 0.367 nan 8.150 nan 0.000 0.444 122 K N 0.487 120.870 120.400 -0.028 0.000 2.057 122 K HA 0.077 4.398 4.320 0.002 0.000 0.206 122 K C 1.937 178.495 176.600 -0.070 0.000 1.050 122 K CA 1.685 57.949 56.287 -0.038 0.000 0.935 122 K CB -0.696 31.795 32.500 -0.016 0.000 0.715 122 K HN 0.280 nan 8.250 nan 0.000 0.439 123 A N 0.207 122.960 122.820 -0.111 0.000 1.902 123 A HA -0.028 4.293 4.320 0.002 0.000 0.217 123 A C 2.447 179.907 177.584 -0.208 0.000 1.181 123 A CA 1.943 53.891 52.037 -0.148 0.000 0.623 123 A CB -1.416 17.470 19.000 -0.189 0.000 0.818 123 A HN 0.488 nan 8.150 nan 0.000 0.443 124 G N -0.633 107.984 108.800 -0.305 0.000 2.421 124 G HA2 0.021 3.982 3.960 0.002 0.000 0.216 124 G HA3 0.021 3.982 3.960 0.002 0.000 0.216 124 G C 1.739 176.531 174.900 -0.180 0.000 1.171 124 G CA 1.416 46.337 45.100 -0.297 0.000 0.775 124 G HN 0.809 nan 8.290 nan 0.000 0.543 125 A N -0.081 122.662 122.820 -0.127 0.000 1.930 125 A HA 0.055 4.376 4.320 0.002 0.000 0.217 125 A C 2.415 179.976 177.584 -0.040 0.000 1.175 125 A CA 2.235 54.223 52.037 -0.083 0.000 0.627 125 A CB -0.601 18.366 19.000 -0.056 0.000 0.815 125 A HN 0.271 nan 8.150 nan 0.000 0.443 126 T N -0.706 113.827 114.554 -0.034 0.000 3.088 126 T HA 0.052 4.402 4.350 0.002 0.000 0.259 126 T C 0.997 175.717 174.700 0.033 0.000 1.122 126 T CA 0.420 62.525 62.100 0.008 0.000 1.095 126 T CB -0.217 68.646 68.868 -0.007 0.000 0.930 126 T HN 0.385 nan 8.240 nan 0.000 0.508 127 R N 2.065 122.559 120.500 -0.011 0.000 2.345 127 R HA 0.181 4.522 4.340 0.002 0.000 0.331 127 R C -1.038 175.272 176.300 0.018 0.000 1.067 127 R CA -0.968 55.128 56.100 -0.006 0.000 0.962 127 R CB -1.382 28.875 30.300 -0.071 0.000 0.987 127 R HN 0.090 nan 8.270 nan 0.000 0.451 128 F N 5.241 125.140 119.950 -0.083 0.000 2.420 128 F HA 0.507 5.034 4.527 0.001 0.000 0.352 128 F C 1.116 176.844 175.800 -0.120 0.000 1.108 128 F CA 1.298 59.247 58.000 -0.086 0.000 1.162 128 F CB 0.722 39.683 39.000 -0.065 0.000 1.118 128 F HN 0.888 nan 8.300 nan 0.000 0.510 129 G N 3.266 111.671 108.800 -0.658 0.000 2.527 129 G HA2 -0.169 3.792 3.960 0.002 0.000 0.227 129 G HA3 -0.169 3.792 3.960 0.002 0.000 0.227 129 G C -0.784 173.827 174.900 -0.482 0.000 1.291 129 G CA -0.492 44.285 45.100 -0.538 0.000 0.904 129 G HN 0.820 nan 8.290 nan 0.000 0.577 130 S N 0.513 115.844 115.700 -0.614 0.000 2.584 130 S HA 0.755 5.226 4.470 0.002 0.000 0.273 130 S C 0.817 175.038 174.600 -0.632 0.000 1.311 130 S CA 1.024 58.642 58.200 -0.970 0.000 1.034 130 S CB 1.092 63.158 63.200 -1.889 0.000 0.939 130 S HN 2.257 nan 8.310 nan 0.000 0.513 131 G N 0.724 109.238 108.800 -0.477 0.000 2.360 131 G HA2 0.405 4.366 3.960 0.002 0.000 0.276 131 G HA3 0.405 4.366 3.960 0.002 0.000 0.276 131 G C -2.567 172.287 174.900 -0.076 0.000 1.256 131 G CA -0.895 44.211 45.100 0.009 0.000 0.890 131 G HN 0.561 nan 8.290 nan 0.000 0.486 132 W N -0.006 121.216 121.300 -0.131 0.000 3.032 132 W HA 0.762 5.425 4.660 0.004 0.000 0.335 132 W C 0.074 176.249 176.519 -0.572 0.000 1.154 132 W CA -0.074 56.993 57.345 -0.464 0.000 1.204 132 W CB 2.495 31.548 29.460 -0.678 0.000 1.416 132 W HN 0.920 nan 8.180 nan 0.000 0.521 133 A N 1.870 124.351 122.820 -0.565 0.000 2.337 133 A HA 0.926 5.247 4.320 0.002 0.000 0.329 133 A C -1.941 175.306 177.584 -0.562 0.000 1.146 133 A CA -0.513 51.156 52.037 -0.614 0.000 0.800 133 A CB 0.633 19.066 19.000 -0.944 0.000 1.220 133 A HN 0.649 nan 8.150 nan 0.000 0.472 134 W N 0.817 122.137 121.300 0.033 0.000 3.032 134 W HA 0.565 5.227 4.660 0.003 0.000 0.335 134 W C -0.919 175.929 176.519 0.548 0.000 1.154 134 W CA -0.617 56.948 57.345 0.366 0.000 1.204 134 W CB 1.844 31.414 29.460 0.184 0.000 1.416 134 W HN 0.542 nan 8.180 nan 0.000 0.521 135 L N 4.478 126.259 121.223 0.931 0.000 2.287 135 L HA 0.797 5.138 4.340 0.002 0.000 0.287 135 L C -0.413 176.767 176.870 0.517 0.000 1.022 135 L CA -0.837 54.438 54.840 0.726 0.000 0.814 135 L CB 0.530 43.007 42.059 0.698 0.000 1.217 135 L HN 0.349 nan 8.230 nan 0.000 0.420 136 V N 3.003 123.153 119.914 0.393 0.000 3.074 136 V HA 0.739 4.860 4.120 0.002 0.000 0.314 136 V C -0.736 175.496 176.094 0.230 0.000 1.117 136 V CA -0.857 61.584 62.300 0.236 0.000 1.014 136 V CB 1.945 33.825 31.823 0.094 0.000 1.057 136 V HN 0.393 nan 8.190 nan 0.000 0.438 137 V N 2.723 122.739 119.914 0.170 0.000 2.347 137 V HA 0.503 4.624 4.120 0.002 0.000 0.280 137 V C -0.349 175.792 176.094 0.078 0.000 1.021 137 V CA -0.168 62.226 62.300 0.156 0.000 0.847 137 V CB 0.923 32.837 31.823 0.153 0.000 0.990 137 V HN 0.981 nan 8.190 nan 0.000 0.444 138 N N 4.702 123.447 118.700 0.075 0.000 2.483 138 N HA 0.329 5.070 4.740 0.002 0.000 0.267 138 N C 0.121 175.652 175.510 0.035 0.000 0.998 138 N CA -0.287 52.786 53.050 0.039 0.000 0.918 138 N CB 0.446 38.957 38.487 0.040 0.000 1.215 138 N HN 0.540 nan 8.380 nan 0.000 0.500 139 N N 2.887 121.597 118.700 0.018 0.000 2.754 139 N HA -0.169 4.572 4.740 0.002 0.000 0.248 139 N C 0.742 176.264 175.510 0.020 0.000 1.093 139 N CA 1.501 54.559 53.050 0.013 0.000 0.699 139 N CB -1.355 37.139 38.487 0.012 0.000 1.016 139 N HN 0.991 nan 8.380 nan 0.000 0.552 140 G N -1.771 107.046 108.800 0.028 0.000 2.199 140 G HA2 -0.311 3.650 3.960 0.002 0.000 0.254 140 G HA3 -0.311 3.650 3.960 0.002 0.000 0.254 140 G C -0.260 174.690 174.900 0.084 0.000 0.982 140 G CA 0.650 45.772 45.100 0.037 0.000 0.632 140 G HN 0.421 nan 8.290 nan 0.000 0.529 141 E N -0.016 120.233 120.200 0.083 0.000 2.195 141 E HA 0.587 4.938 4.350 0.002 0.000 0.271 141 E C 0.480 177.156 176.600 0.126 0.000 0.923 141 E CA -0.768 55.684 56.400 0.086 0.000 0.790 141 E CB 1.533 31.258 29.700 0.043 0.000 1.155 141 E HN 0.320 nan 8.360 nan 0.000 0.402 142 L N 2.219 123.521 121.223 0.132 0.000 2.367 142 L HA 0.204 4.545 4.340 0.002 0.000 0.275 142 L C 0.552 177.551 176.870 0.215 0.000 1.129 142 L CA 0.426 55.390 54.840 0.207 0.000 0.839 142 L CB 0.327 42.524 42.059 0.230 0.000 1.133 142 L HN 0.309 nan 8.230 nan 0.000 0.453 143 E N 2.244 122.641 120.200 0.327 0.000 2.314 143 E HA 0.384 4.735 4.350 0.002 0.000 0.272 143 E C -1.360 175.531 176.600 0.484 0.000 0.884 143 E CA -0.794 55.817 56.400 0.352 0.000 0.753 143 E CB 3.088 32.917 29.700 0.214 0.000 1.213 143 E HN 0.192 nan 8.360 nan 0.000 0.432 144 V N 2.618 122.852 119.914 0.533 0.000 2.432 144 V HA 0.349 4.470 4.120 0.002 0.000 0.275 144 V C 0.303 176.575 176.094 0.297 0.000 1.043 144 V CA 0.117 62.693 62.300 0.461 0.000 0.925 144 V CB 1.112 33.178 31.823 0.406 0.000 0.985 144 V HN 0.878 nan 8.190 nan 0.000 0.466 145 T N 1.497 116.220 114.554 0.282 0.000 2.838 145 T HA 0.807 5.158 4.350 0.002 0.000 0.292 145 T C -0.443 174.384 174.700 0.211 0.000 1.113 145 T CA -0.405 61.825 62.100 0.216 0.000 1.008 145 T CB 2.088 71.079 68.868 0.205 0.000 1.259 145 T HN 0.815 nan 8.240 nan 0.000 0.520 146 S N -0.037 115.773 115.700 0.183 0.000 2.569 146 S HA 0.825 5.296 4.470 0.002 0.000 0.280 146 S C -0.633 174.112 174.600 0.242 0.000 1.111 146 S CA -0.497 57.815 58.200 0.186 0.000 0.887 146 S CB 1.641 64.852 63.200 0.018 0.000 1.095 146 S HN 1.475 nan 8.310 nan 0.000 0.476 147 T N -0.184 114.565 114.554 0.325 0.000 2.893 147 T HA 0.763 5.114 4.350 0.002 0.000 0.291 147 T C -3.269 171.569 174.700 0.230 0.000 1.028 147 T CA -2.112 60.156 62.100 0.280 0.000 0.995 147 T CB 1.551 70.634 68.868 0.358 0.000 1.051 147 T HN 0.524 nan 8.240 nan 0.000 0.470 148 P HA 0.260 nan 4.420 nan 0.000 0.278 148 P C 0.183 177.596 177.300 0.189 0.000 1.238 148 P CA 0.150 63.315 63.100 0.108 0.000 0.794 148 P CB 0.330 32.065 31.700 0.058 0.000 0.955 149 N N 0.688 119.477 118.700 0.148 0.000 1.293 149 N HA -0.249 4.492 4.740 0.002 0.000 0.140 149 N C 0.411 176.358 175.510 0.728 0.000 0.753 149 N CA 1.141 54.391 53.050 0.333 0.000 0.979 149 N CB -1.315 37.302 38.487 0.218 0.000 1.228 149 N HN 0.521 nan 8.380 nan 0.000 0.509 150 Q N 1.309 121.406 119.800 0.495 0.000 2.175 150 Q HA 0.249 4.590 4.340 0.002 0.000 0.225 150 Q C -1.232 174.829 176.000 0.101 0.000 0.837 150 Q CA 0.178 56.152 55.803 0.285 0.000 1.032 150 Q CB 0.004 28.781 28.738 0.065 0.000 1.137 150 Q HN 0.380 nan 8.270 nan 0.000 0.483 151 D N 1.028 121.512 120.400 0.140 0.000 2.443 151 D HA 0.038 4.679 4.640 0.002 0.000 0.239 151 D C -0.051 176.233 176.300 -0.027 0.000 1.136 151 D CA 0.460 54.487 54.000 0.045 0.000 0.879 151 D CB 0.920 41.757 40.800 0.062 0.000 1.195 151 D HN -0.107 nan 8.370 nan 0.000 0.443 152 S N 1.263 116.873 115.700 -0.151 0.000 2.472 152 S HA 0.435 4.906 4.470 0.002 0.000 0.303 152 S C -1.902 172.455 174.600 -0.405 0.000 1.099 152 S CA -1.755 56.236 58.200 -0.349 0.000 1.077 152 S CB 1.524 64.515 63.200 -0.349 0.000 1.031 152 S HN 0.023 nan 8.310 nan 0.000 0.487 153 P HA -0.067 nan 4.420 nan 0.000 0.216 153 P C 1.423 178.501 177.300 -0.371 0.000 1.150 153 P CA 0.992 63.763 63.100 -0.548 0.000 0.837 153 P CB -0.018 31.189 31.700 -0.823 0.000 0.786 154 L N -1.287 119.697 121.223 -0.397 0.000 2.137 154 L HA -0.231 4.110 4.340 0.002 0.000 0.213 154 L C 2.096 178.859 176.870 -0.178 0.000 1.085 154 L CA 1.878 56.562 54.840 -0.260 0.000 0.760 154 L CB -1.616 40.293 42.059 -0.250 0.000 0.893 154 L HN 0.087 nan 8.230 nan 0.000 0.434 155 T N -1.116 113.333 114.554 -0.175 0.000 2.904 155 T HA -0.133 4.218 4.350 0.002 0.000 0.267 155 T C 1.425 176.068 174.700 -0.094 0.000 1.059 155 T CA 1.025 63.056 62.100 -0.116 0.000 1.137 155 T CB -0.135 68.673 68.868 -0.101 0.000 0.879 155 T HN 0.449 nan 8.240 nan 0.000 0.467 156 E N 0.455 120.588 120.200 -0.111 0.000 2.476 156 E HA 0.310 4.661 4.350 0.002 0.000 0.191 156 E C 1.321 177.875 176.600 -0.077 0.000 1.064 156 E CA 0.005 56.355 56.400 -0.083 0.000 0.866 156 E CB 0.030 29.679 29.700 -0.084 0.000 0.952 156 E HN 0.464 nan 8.360 nan 0.000 0.492 157 G N 1.994 110.741 108.800 -0.088 0.000 2.160 157 G HA2 -0.324 3.637 3.960 0.002 0.000 0.251 157 G HA3 -0.324 3.637 3.960 0.002 0.000 0.251 157 G C -0.027 174.826 174.900 -0.079 0.000 1.008 157 G CA 0.317 45.372 45.100 -0.074 0.000 0.724 157 G HN 0.182 nan 8.290 nan 0.000 0.514 158 K N 0.084 120.414 120.400 -0.117 0.000 2.203 158 K HA 0.619 4.940 4.320 0.002 0.000 0.251 158 K C -0.373 176.130 176.600 -0.162 0.000 0.944 158 K CA -0.502 55.717 56.287 -0.113 0.000 0.829 158 K CB 1.559 33.987 32.500 -0.119 0.000 1.125 158 K HN 0.058 nan 8.250 nan 0.000 0.430 159 T N 4.008 118.500 114.554 -0.105 0.000 2.772 159 T HA 0.286 4.636 4.350 0.002 0.000 0.288 159 T C -2.585 172.058 174.700 -0.094 0.000 0.994 159 T CA -1.820 60.214 62.100 -0.110 0.000 0.951 159 T CB 1.221 70.070 68.868 -0.032 0.000 0.933 159 T HN 0.241 nan 8.240 nan 0.000 0.447 160 P HA 0.167 nan 4.420 nan 0.000 0.267 160 P C 0.277 177.692 177.300 0.193 0.000 1.205 160 P CA -0.110 62.870 63.100 -0.201 0.000 0.765 160 P CB 0.830 31.987 31.700 -0.905 0.000 0.828 161 V N 4.379 124.533 119.914 0.400 0.000 2.743 161 V HA 0.154 4.275 4.120 0.002 0.000 0.237 161 V C 1.089 177.535 176.094 0.587 0.000 1.113 161 V CA 0.965 63.549 62.300 0.474 0.000 1.141 161 V CB -0.351 31.700 31.823 0.381 0.000 0.873 161 V HN 0.488 nan 8.190 nan 0.000 0.486 162 I N -2.161 118.780 120.570 0.618 0.000 3.174 162 I HA 0.945 5.116 4.170 0.002 0.000 0.313 162 I C -0.380 176.256 176.117 0.864 0.000 1.155 162 I CA -0.636 61.051 61.300 0.645 0.000 0.977 162 I CB 2.275 40.446 38.000 0.285 0.000 1.248 162 I HN 0.118 nan 8.210 nan 0.000 0.453 163 G N 2.205 111.490 108.800 0.808 0.000 2.673 163 G HA2 0.610 4.571 3.960 0.002 0.000 0.292 163 G HA3 0.610 4.571 3.960 0.002 0.000 0.292 163 G C -2.524 172.520 174.900 0.241 0.000 1.450 163 G CA -0.656 44.731 45.100 0.479 0.000 0.837 163 G HN 0.711 nan 8.290 nan 0.000 0.505 164 L N 0.819 121.939 121.223 -0.171 0.000 2.438 164 L HA 0.640 4.981 4.340 0.002 0.000 0.270 164 L C -1.151 175.162 176.870 -0.927 0.000 0.972 164 L CA -0.782 53.721 54.840 -0.563 0.000 0.831 164 L CB 2.194 43.778 42.059 -0.791 0.000 1.273 164 L HN 0.511 nan 8.230 nan 0.000 0.405 165 D N 3.106 122.560 120.400 -1.577 0.000 2.338 165 D HA 0.174 4.814 4.640 0.002 0.000 0.255 165 D C 0.664 176.447 176.300 -0.861 0.000 1.237 165 D CA 0.190 52.969 54.000 -2.035 0.000 0.883 165 D CB 1.129 40.654 40.800 -2.125 0.000 1.087 165 D HN 0.404 nan 8.370 nan 0.000 0.485 166 V N 1.820 121.327 119.914 -0.678 0.000 3.177 166 V HA 0.377 4.498 4.120 0.002 0.000 0.342 166 V C 0.097 176.083 176.094 -0.180 0.000 1.379 166 V CA -0.979 61.166 62.300 -0.260 0.000 1.191 166 V CB -1.147 30.538 31.823 -0.230 0.000 1.167 166 V HN 0.253 nan 8.190 nan 0.000 0.471 167 W N 1.440 122.353 121.300 -0.646 0.000 2.193 167 W HA 0.333 4.993 4.660 0.001 0.000 0.338 167 W C 1.547 177.557 176.519 -0.849 0.000 1.310 167 W CA 0.037 56.958 57.345 -0.707 0.000 1.243 167 W CB 0.240 29.101 29.460 -0.999 0.000 1.165 167 W HN 0.286 nan 8.180 nan 0.000 0.566 168 E N 0.723 120.569 120.200 -0.589 0.000 2.171 168 E HA -0.318 4.033 4.350 0.002 0.000 0.197 168 E C 2.026 178.177 176.600 -0.748 0.000 0.997 168 E CA 1.812 57.653 56.400 -0.932 0.000 0.810 168 E CB -0.280 29.061 29.700 -0.600 0.000 0.738 168 E HN 0.650 nan 8.360 nan 0.000 0.467 169 H N -0.608 118.221 119.070 -0.400 0.000 2.457 169 H HA 0.019 4.576 4.556 0.000 0.000 0.297 169 H C 1.911 176.914 175.328 -0.541 0.000 1.092 169 H CA 0.949 56.750 56.048 -0.411 0.000 1.309 169 H CB -0.116 29.311 29.762 -0.558 0.000 1.382 169 H HN 0.154 nan 8.280 nan 0.000 0.535 170 A N 1.065 123.496 122.820 -0.647 0.000 2.066 170 A HA -0.107 4.214 4.320 0.002 0.000 0.218 170 A C 1.642 178.955 177.584 -0.452 0.000 1.157 170 A CA 1.199 52.913 52.037 -0.538 0.000 0.670 170 A CB -0.621 18.071 19.000 -0.512 0.000 0.804 170 A HN 0.784 nan 8.150 nan 0.000 0.453 171 Y N -7.082 112.885 120.300 -0.556 0.000 2.590 171 Y HA 0.389 4.940 4.550 0.002 0.000 0.263 171 Y C 1.475 177.298 175.900 -0.128 0.000 1.069 171 Y CA -0.602 57.211 58.100 -0.479 0.000 1.242 171 Y CB -0.278 37.489 38.460 -1.154 0.000 1.357 171 Y HN 0.020 nan 8.280 nan 0.000 0.556 172 Y N 1.621 121.713 120.300 -0.347 0.000 2.242 172 Y HA -0.102 4.446 4.550 -0.003 0.000 0.291 172 Y C 2.031 177.899 175.900 -0.053 0.000 1.137 172 Y CA 1.951 59.928 58.100 -0.204 0.000 1.181 172 Y CB -0.136 38.154 38.460 -0.282 0.000 0.989 172 Y HN 0.209 nan 8.280 nan 0.000 0.527 173 L N -0.345 120.883 121.223 0.008 0.000 2.046 173 L HA -0.279 4.062 4.340 0.002 0.000 0.208 173 L C 2.248 179.066 176.870 -0.088 0.000 1.077 173 L CA 1.953 56.788 54.840 -0.009 0.000 0.747 173 L CB -0.506 41.570 42.059 0.028 0.000 0.896 173 L HN 0.335 nan 8.230 nan 0.000 0.432 174 N N -1.574 117.049 118.700 -0.128 0.000 2.409 174 N HA -0.066 4.675 4.740 0.002 0.000 0.174 174 N C 1.191 176.374 175.510 -0.544 0.000 1.037 174 N CA 0.440 53.282 53.050 -0.345 0.000 0.898 174 N CB 0.501 38.730 38.487 -0.429 0.000 1.010 174 N HN 0.228 nan 8.380 nan 0.000 0.445 175 Y N 0.493 120.772 120.300 -0.035 0.000 2.471 175 Y HA 0.229 4.779 4.550 0.000 0.000 0.249 175 Y C 0.778 176.569 175.900 -0.183 0.000 1.116 175 Y CA -0.425 57.652 58.100 -0.038 0.000 1.240 175 Y CB 0.420 38.913 38.460 0.054 0.000 1.251 175 Y HN -0.122 nan 8.280 nan 0.000 0.527 176 Q N 0.703 120.279 119.800 -0.373 0.000 2.059 176 Q HA -0.366 3.975 4.340 0.002 0.000 0.424 176 Q C 1.272 176.955 176.000 -0.529 0.000 0.752 176 Q CA 2.030 57.197 55.803 -1.060 0.000 0.867 176 Q CB -1.264 27.112 28.738 -0.603 0.000 3.364 176 Q HN 0.550 nan 8.270 nan 0.000 0.848 177 N N 0.933 119.536 118.700 -0.162 0.000 2.521 177 N HA -0.091 4.649 4.740 0.002 0.000 0.188 177 N C -0.168 175.395 175.510 0.089 0.000 1.146 177 N CA 0.688 53.825 53.050 0.144 0.000 0.893 177 N CB -0.029 38.538 38.487 0.134 0.000 0.975 177 N HN 0.327 nan 8.380 nan 0.000 0.451 178 R N 1.481 122.009 120.500 0.046 0.000 4.576 178 R HA 0.153 4.494 4.340 0.002 0.000 0.185 178 R C 1.352 177.566 176.300 -0.144 0.000 1.837 178 R CA -0.223 55.882 56.100 0.008 0.000 1.520 178 R CB 0.051 30.402 30.300 0.085 0.000 1.403 178 R HN 0.253 nan 8.270 nan 0.000 0.831 179 R N 1.649 121.978 120.500 -0.285 0.000 2.096 179 R HA -0.128 4.213 4.340 0.002 0.000 0.240 179 R C -0.811 175.289 176.300 -0.333 0.000 1.139 179 R CA 1.596 57.341 56.100 -0.593 0.000 0.952 179 R CB -0.622 29.369 30.300 -0.516 0.000 0.854 179 R HN 0.234 nan 8.270 nan 0.000 0.436 180 P HA -0.122 nan 4.420 nan 0.000 0.216 180 P C 0.324 177.552 177.300 -0.120 0.000 1.150 180 P CA 1.423 64.453 63.100 -0.117 0.000 0.837 180 P CB -0.048 31.619 31.700 -0.056 0.000 0.786 181 D N -1.988 118.336 120.400 -0.127 0.000 2.117 181 D HA -0.187 4.454 4.640 0.002 0.000 0.198 181 D C 1.847 177.911 176.300 -0.393 0.000 0.982 181 D CA 1.056 54.985 54.000 -0.119 0.000 0.828 181 D CB -1.122 39.697 40.800 0.032 0.000 0.967 181 D HN 0.190 nan 8.370 nan 0.000 0.464 182 Y N 1.551 121.311 120.300 -0.900 0.000 2.081 182 Y HA -0.230 4.322 4.550 0.004 0.000 0.280 182 Y C 2.121 177.787 175.900 -0.389 0.000 1.163 182 Y CA 1.449 58.947 58.100 -1.003 0.000 1.135 182 Y CB -0.567 37.335 38.460 -0.930 0.000 0.970 182 Y HN -0.078 nan 8.280 nan 0.000 0.498 183 I N 0.306 120.595 120.570 -0.469 0.000 2.208 183 I HA -0.301 3.870 4.170 0.002 0.000 0.245 183 I C 2.715 178.640 176.117 -0.321 0.000 1.097 183 I CA 1.528 62.572 61.300 -0.427 0.000 1.363 183 I CB -1.080 36.792 38.000 -0.214 0.000 1.051 183 I HN 0.425 nan 8.210 nan 0.000 0.413 184 G N 0.470 109.202 108.800 -0.114 0.000 2.440 184 G HA2 -0.249 3.712 3.960 0.002 0.000 0.218 184 G HA3 -0.249 3.712 3.960 0.002 0.000 0.218 184 G C 1.853 176.780 174.900 0.045 0.000 1.154 184 G CA 0.820 45.979 45.100 0.097 0.000 0.767 184 G HN 0.505 nan 8.290 nan 0.000 0.552 185 A N 0.331 123.131 122.820 -0.033 0.000 1.969 185 A HA 0.085 4.405 4.320 0.002 0.000 0.218 185 A C 2.108 179.624 177.584 -0.114 0.000 1.169 185 A CA 1.461 53.531 52.037 0.055 0.000 0.635 185 A CB -0.521 18.639 19.000 0.267 0.000 0.810 185 A HN 0.437 nan 8.150 nan 0.000 0.445 186 F N -0.459 119.247 119.950 -0.406 0.000 2.250 186 F HA -0.180 4.348 4.527 0.002 0.000 0.301 186 F C 1.709 177.200 175.800 -0.515 0.000 1.077 186 F CA 1.056 58.738 58.000 -0.530 0.000 1.348 186 F CB -0.593 38.006 39.000 -0.668 0.000 1.040 186 F HN 0.439 nan 8.300 nan 0.000 0.509 187 W N 0.449 121.582 121.300 -0.278 0.000 2.465 187 W HA -0.123 4.539 4.660 0.002 0.000 0.268 187 W C 1.851 178.186 176.519 -0.307 0.000 1.242 187 W CA 0.496 57.658 57.345 -0.305 0.000 1.248 187 W CB -0.461 28.958 29.460 -0.069 0.000 1.118 187 W HN -0.074 nan 8.180 nan 0.000 0.587 188 N N 0.114 118.673 118.700 -0.235 0.000 2.467 188 N HA -0.053 4.688 4.740 0.002 0.000 0.184 188 N C 1.331 176.524 175.510 -0.528 0.000 1.106 188 N CA 1.395 54.192 53.050 -0.421 0.000 0.892 188 N CB 0.261 38.234 38.487 -0.855 0.000 0.969 188 N HN 0.256 nan 8.380 nan 0.000 0.454 189 V N -3.852 115.722 119.914 -0.566 0.000 3.411 189 V HA 0.288 4.409 4.120 0.002 0.000 0.287 189 V C 0.730 176.501 176.094 -0.537 0.000 1.543 189 V CA -0.366 61.613 62.300 -0.534 0.000 1.028 189 V CB 0.061 31.495 31.823 -0.648 0.000 0.840 189 V HN -0.162 nan 8.190 nan 0.000 0.435 190 V N 2.841 122.320 119.914 -0.724 0.000 2.655 190 V HA 0.299 4.420 4.120 0.002 0.000 0.300 190 V C -0.197 175.500 176.094 -0.661 0.000 1.044 190 V CA 0.578 62.373 62.300 -0.841 0.000 1.095 190 V CB 1.170 32.192 31.823 -1.335 0.000 0.952 190 V HN 0.635 nan 8.190 nan 0.000 0.485 191 D N 5.871 125.956 120.400 -0.526 0.000 2.467 191 D HA 0.170 4.811 4.640 0.002 0.000 0.220 191 D C 0.438 176.552 176.300 -0.311 0.000 1.103 191 D CA -0.268 53.540 54.000 -0.319 0.000 0.886 191 D CB 0.434 41.121 40.800 -0.189 0.000 1.025 191 D HN 0.658 nan 8.370 nan 0.000 0.514 192 W N 2.640 123.880 121.300 -0.101 0.000 2.465 192 W HA -0.072 4.589 4.660 0.002 0.000 0.268 192 W C 1.794 178.271 176.519 -0.069 0.000 1.242 192 W CA -0.269 57.016 57.345 -0.100 0.000 1.248 192 W CB -0.010 29.352 29.460 -0.164 0.000 1.118 192 W HN 0.350 nan 8.180 nan 0.000 0.587 193 N N 0.682 119.450 118.700 0.112 0.000 2.106 193 N HA -0.145 4.596 4.740 0.002 0.000 0.188 193 N C 1.871 177.414 175.510 0.054 0.000 1.029 193 N CA 2.033 55.125 53.050 0.069 0.000 0.848 193 N CB -1.173 37.336 38.487 0.036 0.000 1.007 193 N HN 0.103 nan 8.380 nan 0.000 0.423 194 A N 0.850 123.678 122.820 0.013 0.000 1.933 194 A HA 0.015 4.336 4.320 0.002 0.000 0.218 194 A C 2.329 179.932 177.584 0.031 0.000 1.175 194 A CA 1.971 54.009 52.037 0.002 0.000 0.628 194 A CB -0.902 18.067 19.000 -0.051 0.000 0.814 194 A HN 0.322 nan 8.150 nan 0.000 0.444 195 A N -0.138 122.698 122.820 0.027 0.000 1.902 195 A HA -0.176 4.145 4.320 0.002 0.000 0.217 195 A C 1.962 179.663 177.584 0.194 0.000 1.181 195 A CA 2.226 54.323 52.037 0.101 0.000 0.623 195 A CB -0.535 18.510 19.000 0.075 0.000 0.818 195 A HN 0.563 nan 8.150 nan 0.000 0.443 196 E N 0.420 120.731 120.200 0.185 0.000 2.070 196 E HA -0.211 4.140 4.350 0.002 0.000 0.197 196 E C 1.972 178.692 176.600 0.199 0.000 1.004 196 E CA 1.999 58.519 56.400 0.200 0.000 0.805 196 E CB -0.261 29.522 29.700 0.138 0.000 0.744 196 E HN 0.555 nan 8.360 nan 0.000 0.451 197 K N -0.117 120.363 120.400 0.134 0.000 2.032 197 K HA -0.156 4.165 4.320 0.002 0.000 0.209 197 K C 2.419 179.093 176.600 0.123 0.000 1.048 197 K CA 1.717 58.066 56.287 0.104 0.000 0.927 197 K CB -0.206 32.337 32.500 0.073 0.000 0.712 197 K HN 0.118 nan 8.250 nan 0.000 0.441 198 R N -0.607 119.987 120.500 0.156 0.000 2.096 198 R HA -0.181 4.160 4.340 0.002 0.000 0.235 198 R C 2.307 178.736 176.300 0.215 0.000 1.127 198 R CA 1.476 57.690 56.100 0.190 0.000 0.968 198 R CB -0.380 30.073 30.300 0.254 0.000 0.861 198 R HN 0.291 nan 8.270 nan 0.000 0.440 199 Y N 1.867 122.236 120.300 0.115 0.000 2.133 199 Y HA -0.213 4.338 4.550 0.002 0.000 0.287 199 Y C 2.368 178.310 175.900 0.070 0.000 1.134 199 Y CA 1.444 59.604 58.100 0.100 0.000 1.133 199 Y CB -0.161 38.360 38.460 0.102 0.000 0.987 199 Y HN -0.053 nan 8.280 nan 0.000 0.502 200 Q N 0.635 120.432 119.800 -0.005 0.000 2.061 200 Q HA -0.214 4.127 4.340 0.002 0.000 0.204 200 Q C 1.555 177.503 176.000 -0.087 0.000 0.984 200 Q CA 1.920 57.664 55.803 -0.099 0.000 0.846 200 Q CB -0.540 28.208 28.738 0.016 0.000 0.902 200 Q HN 0.665 nan 8.270 nan 0.000 0.421 201 E N 0.217 120.408 120.200 -0.013 0.000 2.382 201 E HA 0.227 4.578 4.350 0.002 0.000 0.190 201 E C -0.104 176.487 176.600 -0.015 0.000 1.125 201 E CA -0.163 56.236 56.400 -0.003 0.000 0.929 201 E CB 0.174 29.894 29.700 0.033 0.000 1.053 201 E HN 0.190 nan 8.360 nan 0.000 0.475 202 A N 0.000 122.783 122.820 -0.061 0.000 2.254 202 A HA 0.000 4.321 4.320 0.002 0.000 0.244 202 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 202 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 202 A HN 0.000 nan 8.150 nan 0.000 0.486