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 2gju_1_D DATA FIRST_RESID 1 DATA SEQUENCE MVYVAVLANI AGNFPALTAA LEKIEELKEE GYEIEKYYIL GNIVGLFPYP DATA SEQUENCE REVIEAIKNL AKTSNVKVIR GKYDQLIAMS DPHAGDPKYI DKLEIPDHLK DATA SEQUENCE ATLKYTWEKL GHEGREYLRD LPIYLVDKIG KNEIFGVYGS PVNPFDGEIL DATA SEQUENCE PDQPTSYYEA IMRPVKEYEM LLVASPRYPL DAMTMYGRVV CPGSIGFPPA DATA SEQUENCE REHKATFALV DAETLKVKFI EVEYDKKIIE DRIKLEKLPE EVIKILYHGG DATA SEQUENCE KA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.257 55.300 -0.072 0.000 0.988 1 M CB 0.000 32.474 32.600 -0.210 0.000 1.302 2 V N 1.235 121.052 119.914 -0.161 0.000 2.394 2 V HA 0.557 4.680 4.120 0.006 0.000 0.282 2 V C -1.296 174.659 176.094 -0.232 0.000 1.031 2 V CA -0.255 61.990 62.300 -0.091 0.000 0.881 2 V CB 1.130 32.903 31.823 -0.084 0.000 0.982 2 V HN 0.653 nan 8.190 nan 0.000 0.451 3 Y N 2.310 122.592 120.300 -0.030 0.000 2.570 3 Y HA 0.681 5.235 4.550 0.006 0.000 0.345 3 Y C -0.086 175.739 175.900 -0.125 0.000 1.014 3 Y CA -1.019 57.058 58.100 -0.039 0.000 1.063 3 Y CB 2.314 40.801 38.460 0.046 0.000 1.272 3 Y HN 0.318 nan 8.280 nan 0.000 0.477 4 V N 2.193 122.116 119.914 0.015 0.000 2.417 4 V HA 0.663 4.786 4.120 0.006 0.000 0.291 4 V C -0.287 175.711 176.094 -0.160 0.000 1.024 4 V CA -0.965 61.220 62.300 -0.192 0.000 0.861 4 V CB 1.192 32.822 31.823 -0.321 0.000 0.985 4 V HN 0.846 nan 8.190 nan 0.000 0.436 5 A N 5.188 127.844 122.820 -0.274 0.000 2.320 5 A HA 0.707 5.031 4.320 0.006 0.000 0.287 5 A C -0.458 177.122 177.584 -0.006 0.000 1.181 5 A CA -0.302 51.654 52.037 -0.136 0.000 0.831 5 A CB 0.622 19.436 19.000 -0.311 0.000 1.102 5 A HN 0.706 nan 8.150 nan 0.000 0.513 6 V N 4.377 124.374 119.914 0.138 0.000 2.378 6 V HA 0.464 4.587 4.120 0.006 0.000 0.288 6 V C -0.633 175.618 176.094 0.262 0.000 1.016 6 V CA -0.299 62.134 62.300 0.222 0.000 0.840 6 V CB 0.830 32.795 31.823 0.236 0.000 0.994 6 V HN 0.757 nan 8.190 nan 0.000 0.431 7 L N 3.785 125.148 121.223 0.232 0.000 2.323 7 L HA 1.040 5.384 4.340 0.006 0.000 0.265 7 L C 0.095 177.079 176.870 0.190 0.000 1.012 7 L CA -0.339 54.627 54.840 0.209 0.000 0.820 7 L CB 2.073 44.202 42.059 0.117 0.000 1.334 7 L HN 0.817 nan 8.230 nan 0.000 0.427 8 A N 0.592 123.522 122.820 0.184 0.000 2.612 8 A HA 0.637 4.961 4.320 0.006 0.000 0.293 8 A C -0.748 176.945 177.584 0.181 0.000 1.075 8 A CA -0.601 51.541 52.037 0.175 0.000 0.680 8 A CB 1.109 20.206 19.000 0.161 0.000 1.279 8 A HN 0.644 nan 8.150 nan 0.000 0.411 9 N N -0.020 118.806 118.700 0.209 0.000 2.671 9 N HA -0.144 4.599 4.740 0.006 0.000 0.261 9 N C 0.688 176.336 175.510 0.230 0.000 1.053 9 N CA 1.019 54.221 53.050 0.253 0.000 0.732 9 N CB -0.750 37.898 38.487 0.268 0.000 0.887 9 N HN 0.641 nan 8.380 nan 0.000 0.546 10 I N 0.263 120.938 120.570 0.176 0.000 2.353 10 I HA -0.165 4.009 4.170 0.006 0.000 0.248 10 I C 1.632 177.858 176.117 0.181 0.000 1.119 10 I CA 1.130 62.511 61.300 0.136 0.000 1.417 10 I CB -0.195 37.866 38.000 0.103 0.000 1.078 10 I HN 0.485 nan 8.210 nan 0.000 0.421 11 A N 1.025 123.964 122.820 0.198 0.000 2.799 11 A HA -0.204 4.120 4.320 0.006 0.000 0.287 11 A C 1.490 179.222 177.584 0.245 0.000 1.484 11 A CA 0.862 53.021 52.037 0.203 0.000 0.813 11 A CB -2.046 17.036 19.000 0.137 0.000 1.009 11 A HN 1.186 nan 8.150 nan 0.000 0.545 12 G N -1.678 107.258 108.800 0.226 0.000 2.176 12 G HA2 -0.267 3.697 3.960 0.006 0.000 0.253 12 G HA3 -0.267 3.697 3.960 0.006 0.000 0.253 12 G C 0.003 175.130 174.900 0.378 0.000 0.979 12 G CA 0.714 45.977 45.100 0.271 0.000 0.641 12 G HN 1.693 nan 8.290 nan 0.000 0.530 13 N N 0.583 119.442 118.700 0.264 0.000 2.555 13 N HA 0.339 5.082 4.740 0.006 0.000 0.244 13 N C 1.048 176.511 175.510 -0.078 0.000 1.114 13 N CA -0.640 52.442 53.050 0.053 0.000 0.963 13 N CB -0.156 38.186 38.487 -0.240 0.000 1.276 13 N HN 0.136 nan 8.380 nan 0.000 0.510 14 F N 6.157 125.908 119.950 -0.332 0.000 2.102 14 F HA 0.093 4.623 4.527 0.006 0.000 0.298 14 F C -0.951 174.584 175.800 -0.442 0.000 1.105 14 F CA 0.716 58.472 58.000 -0.407 0.000 1.239 14 F CB -1.064 37.631 39.000 -0.510 0.000 0.991 14 F HN 0.383 nan 8.300 nan 0.000 0.474 15 P HA -0.214 nan 4.420 nan 0.000 0.216 15 P C 1.599 178.573 177.300 -0.543 0.000 1.153 15 P CA 2.664 65.396 63.100 -0.614 0.000 0.858 15 P CB -0.365 31.109 31.700 -0.378 0.000 0.789 16 A N -0.843 121.559 122.820 -0.698 0.000 1.898 16 A HA -0.166 4.158 4.320 0.006 0.000 0.216 16 A C 2.131 179.460 177.584 -0.426 0.000 1.181 16 A CA 1.422 52.958 52.037 -0.834 0.000 0.620 16 A CB -1.655 16.683 19.000 -1.103 0.000 0.819 16 A HN 0.163 nan 8.150 nan 0.000 0.442 17 L N -0.093 120.922 121.223 -0.347 0.000 2.042 17 L HA -0.126 4.218 4.340 0.006 0.000 0.210 17 L C 2.392 179.091 176.870 -0.285 0.000 1.076 17 L CA 2.859 57.558 54.840 -0.234 0.000 0.749 17 L CB -1.135 40.857 42.059 -0.113 0.000 0.893 17 L HN 0.359 nan 8.230 nan 0.000 0.432 18 T N -0.022 114.263 114.554 -0.448 0.000 2.746 18 T HA -0.164 4.189 4.350 0.006 0.000 0.267 18 T C 1.925 176.467 174.700 -0.264 0.000 1.039 18 T CA 1.391 63.237 62.100 -0.425 0.000 1.142 18 T CB -0.576 67.891 68.868 -0.669 0.000 0.866 18 T HN 0.553 nan 8.240 nan 0.000 0.444 19 A N 1.426 124.106 122.820 -0.234 0.000 1.908 19 A HA 0.086 4.409 4.320 0.006 0.000 0.218 19 A C 2.626 180.165 177.584 -0.076 0.000 1.181 19 A CA 1.960 53.931 52.037 -0.111 0.000 0.627 19 A CB -1.095 17.885 19.000 -0.032 0.000 0.818 19 A HN 0.520 nan 8.150 nan 0.000 0.445 20 A N -0.246 122.500 122.820 -0.122 0.000 1.873 20 A HA -0.008 4.315 4.320 0.006 0.000 0.215 20 A C 2.154 179.565 177.584 -0.288 0.000 1.186 20 A CA 1.438 53.363 52.037 -0.187 0.000 0.616 20 A CB -0.637 18.173 19.000 -0.317 0.000 0.823 20 A HN 0.466 nan 8.150 nan 0.000 0.442 21 L N -0.730 120.349 121.223 -0.240 0.000 2.131 21 L HA -0.203 4.141 4.340 0.006 0.000 0.210 21 L C 2.546 179.354 176.870 -0.103 0.000 1.092 21 L CA 1.550 56.285 54.840 -0.175 0.000 0.759 21 L CB -0.608 41.359 42.059 -0.154 0.000 0.903 21 L HN 0.495 nan 8.230 nan 0.000 0.435 22 E N 0.064 120.206 120.200 -0.096 0.000 2.106 22 E HA -0.242 4.112 4.350 0.006 0.000 0.192 22 E C 2.067 178.653 176.600 -0.023 0.000 0.984 22 E CA 0.843 57.210 56.400 -0.055 0.000 0.806 22 E CB 0.090 29.754 29.700 -0.061 0.000 0.750 22 E HN 0.171 nan 8.360 nan 0.000 0.458 23 K N 1.418 121.814 120.400 -0.007 0.000 2.097 23 K HA -0.110 4.213 4.320 0.006 0.000 0.206 23 K C 1.724 178.349 176.600 0.042 0.000 1.049 23 K CA 1.097 57.411 56.287 0.046 0.000 0.933 23 K CB -0.257 32.332 32.500 0.148 0.000 0.717 23 K HN 0.083 nan 8.250 nan 0.000 0.442 24 I N 0.767 121.343 120.570 0.011 0.000 2.286 24 I HA -0.211 3.963 4.170 0.006 0.000 0.248 24 I C 2.010 178.135 176.117 0.012 0.000 1.115 24 I CA 1.034 62.334 61.300 0.001 0.000 1.392 24 I CB -0.232 37.742 38.000 -0.042 0.000 1.065 24 I HN 0.225 nan 8.210 nan 0.000 0.418 25 E N 0.533 120.741 120.200 0.014 0.000 2.153 25 E HA -0.259 4.094 4.350 0.006 0.000 0.194 25 E C 1.942 178.556 176.600 0.024 0.000 0.988 25 E CA 1.076 57.490 56.400 0.024 0.000 0.811 25 E CB -0.108 29.599 29.700 0.011 0.000 0.746 25 E HN 0.545 nan 8.360 nan 0.000 0.466 26 E N 0.379 120.589 120.200 0.016 0.000 2.072 26 E HA -0.086 4.268 4.350 0.006 0.000 0.190 26 E C 2.214 178.833 176.600 0.031 0.000 0.982 26 E CA 0.369 56.781 56.400 0.020 0.000 0.803 26 E CB 0.044 29.751 29.700 0.012 0.000 0.755 26 E HN 0.155 nan 8.360 nan 0.000 0.453 27 L N 0.618 121.846 121.223 0.008 0.000 2.201 27 L HA -0.144 4.199 4.340 0.006 0.000 0.212 27 L C 2.376 179.330 176.870 0.141 0.000 1.105 27 L CA 0.937 55.782 54.840 0.008 0.000 0.775 27 L CB -0.178 41.730 42.059 -0.252 0.000 0.913 27 L HN 0.051 nan 8.230 nan 0.000 0.440 28 K N 0.341 120.795 120.400 0.089 0.000 2.209 28 K HA -0.199 4.124 4.320 0.006 0.000 0.204 28 K C 1.724 178.382 176.600 0.097 0.000 1.048 28 K CA 1.472 57.823 56.287 0.108 0.000 0.940 28 K CB -0.002 32.541 32.500 0.072 0.000 0.729 28 K HN 0.461 nan 8.250 nan 0.000 0.451 29 E N 0.470 120.717 120.200 0.078 0.000 2.489 29 E HA -0.064 4.290 4.350 0.006 0.000 0.193 29 E C 0.407 177.048 176.600 0.068 0.000 1.057 29 E CA 0.352 56.788 56.400 0.060 0.000 0.866 29 E CB 0.312 30.037 29.700 0.042 0.000 0.916 29 E HN 0.237 nan 8.360 nan 0.000 0.500 30 E N 0.040 120.307 120.200 0.113 0.000 2.558 30 E HA 0.181 4.535 4.350 0.006 0.000 0.205 30 E C 0.368 177.027 176.600 0.098 0.000 1.006 30 E CA 0.146 56.619 56.400 0.122 0.000 0.961 30 E CB 1.111 30.915 29.700 0.173 0.000 1.044 30 E HN 0.460 nan 8.360 nan 0.000 0.465 31 G N 0.994 109.833 108.800 0.066 0.000 2.163 31 G HA2 -0.257 3.707 3.960 0.006 0.000 0.213 31 G HA3 -0.257 3.707 3.960 0.006 0.000 0.213 31 G C -0.439 174.389 174.900 -0.120 0.000 0.991 31 G CA -0.478 44.593 45.100 -0.049 0.000 0.653 31 G HN 0.223 nan 8.290 nan 0.000 0.518 32 Y N 1.103 121.415 120.300 0.020 0.000 2.369 32 Y HA 0.582 5.136 4.550 0.006 0.000 0.337 32 Y C 0.526 176.469 175.900 0.072 0.000 0.961 32 Y CA -0.806 57.319 58.100 0.041 0.000 1.186 32 Y CB 1.320 39.695 38.460 -0.142 0.000 1.139 32 Y HN 0.227 nan 8.280 nan 0.000 0.494 33 E N 3.926 124.275 120.200 0.249 0.000 2.194 33 E HA 0.308 4.662 4.350 0.006 0.000 0.284 33 E C -0.929 175.751 176.600 0.135 0.000 1.035 33 E CA -0.485 56.002 56.400 0.144 0.000 0.836 33 E CB 0.579 30.328 29.700 0.082 0.000 1.070 33 E HN 0.444 nan 8.360 nan 0.000 0.401 34 I N 5.574 126.171 120.570 0.044 0.000 2.310 34 I HA 0.020 4.194 4.170 0.006 0.000 0.287 34 I C 1.239 177.296 176.117 -0.100 0.000 1.073 34 I CA 0.087 61.341 61.300 -0.076 0.000 1.216 34 I CB 0.467 38.332 38.000 -0.225 0.000 1.415 34 I HN 0.748 nan 8.210 nan 0.000 0.480 35 E N 6.682 126.834 120.200 -0.080 0.000 2.208 35 E HA -0.093 4.261 4.350 0.006 0.000 0.193 35 E C 0.170 176.732 176.600 -0.063 0.000 0.988 35 E CA 0.857 57.225 56.400 -0.054 0.000 0.828 35 E CB 0.395 30.069 29.700 -0.043 0.000 0.763 35 E HN 0.689 nan 8.360 nan 0.000 0.478 36 K N -1.617 118.682 120.400 -0.169 0.000 2.658 36 K HA 0.329 4.652 4.320 0.006 0.000 0.293 36 K C -1.800 174.634 176.600 -0.278 0.000 1.026 36 K CA -0.971 55.252 56.287 -0.106 0.000 0.871 36 K CB 0.718 33.182 32.500 -0.059 0.000 1.524 36 K HN -0.055 nan 8.250 nan 0.000 0.400 37 Y N 0.166 120.407 120.300 -0.099 0.000 2.409 37 Y HA 0.459 5.012 4.550 0.006 0.000 0.343 37 Y C -1.150 174.786 175.900 0.060 0.000 0.973 37 Y CA -0.734 57.323 58.100 -0.071 0.000 1.064 37 Y CB 1.712 40.165 38.460 -0.011 0.000 1.207 37 Y HN 0.394 nan 8.280 nan 0.000 0.452 38 Y N 3.559 123.966 120.300 0.178 0.000 2.328 38 Y HA 0.540 5.094 4.550 0.006 0.000 0.337 38 Y C -0.350 175.623 175.900 0.122 0.000 0.966 38 Y CA -1.948 56.223 58.100 0.118 0.000 1.136 38 Y CB 1.099 39.607 38.460 0.080 0.000 1.170 38 Y HN 0.424 nan 8.280 nan 0.000 0.470 39 I N 5.695 126.417 120.570 0.254 0.000 2.382 39 I HA 0.269 4.443 4.170 0.006 0.000 0.285 39 I C -0.953 175.245 176.117 0.136 0.000 1.007 39 I CA -0.700 60.705 61.300 0.175 0.000 1.142 39 I CB 1.139 39.219 38.000 0.132 0.000 1.289 39 I HN 0.296 nan 8.210 nan 0.000 0.453 40 L N 5.249 126.558 121.223 0.144 0.000 2.325 40 L HA 0.564 4.907 4.340 0.006 0.000 0.279 40 L C 1.037 178.013 176.870 0.178 0.000 1.054 40 L CA 0.138 55.061 54.840 0.138 0.000 0.804 40 L CB 1.373 43.515 42.059 0.139 0.000 1.200 40 L HN 0.594 nan 8.230 nan 0.000 0.436 41 G N 1.369 110.288 108.800 0.197 0.000 2.716 41 G HA2 0.010 3.974 3.960 0.006 0.000 0.251 41 G HA3 0.010 3.974 3.960 0.006 0.000 0.251 41 G C -0.016 175.085 174.900 0.335 0.000 1.224 41 G CA -0.633 44.572 45.100 0.176 0.000 0.891 41 G HN 0.644 nan 8.290 nan 0.000 0.561 42 N N 0.134 118.964 118.700 0.216 0.000 2.483 42 N HA 0.009 4.753 4.740 0.006 0.000 0.264 42 N C 1.397 176.973 175.510 0.110 0.000 1.197 42 N CA -0.480 52.585 53.050 0.025 0.000 0.927 42 N CB 1.473 39.927 38.487 -0.055 0.000 1.065 42 N HN 0.168 nan 8.380 nan 0.000 0.461 43 I N 1.113 121.740 120.570 0.095 0.000 2.277 43 I HA -0.088 4.086 4.170 0.006 0.000 0.243 43 I C 1.325 177.518 176.117 0.126 0.000 1.094 43 I CA 1.181 62.551 61.300 0.116 0.000 1.393 43 I CB -0.784 37.289 38.000 0.122 0.000 1.078 43 I HN 0.334 nan 8.210 nan 0.000 0.417 44 V N -2.773 117.216 119.914 0.126 0.000 3.145 44 V HA 0.955 5.078 4.120 0.006 0.000 0.311 44 V C 0.601 176.795 176.094 0.167 0.000 1.238 44 V CA 0.036 62.416 62.300 0.134 0.000 1.066 44 V CB 1.112 32.992 31.823 0.096 0.000 1.144 44 V HN 0.401 nan 8.190 nan 0.000 0.465 45 G N -0.691 108.176 108.800 0.112 0.000 2.481 45 G HA2 -0.147 3.816 3.960 0.006 0.000 0.200 45 G HA3 -0.147 3.816 3.960 0.006 0.000 0.200 45 G C 0.176 174.974 174.900 -0.170 0.000 1.012 45 G CA 0.642 45.751 45.100 0.015 0.000 0.676 45 G HN 1.263 nan 8.290 nan 0.000 0.488 46 L N -0.118 121.011 121.223 -0.157 0.000 2.590 46 L HA 0.734 5.078 4.340 0.006 0.000 0.181 46 L C 0.566 177.136 176.870 -0.500 0.000 1.134 46 L CA 0.332 54.912 54.840 -0.434 0.000 0.850 46 L CB -0.199 41.450 42.059 -0.683 0.000 1.172 46 L HN 0.076 nan 8.230 nan 0.000 0.498 47 F N 1.981 121.905 119.950 -0.043 0.000 2.389 47 F HA 0.345 4.877 4.527 0.007 0.000 0.337 47 F C -1.286 174.530 175.800 0.026 0.000 1.112 47 F CA -1.943 56.059 58.000 0.003 0.000 1.192 47 F CB -0.158 38.900 39.000 0.097 0.000 1.185 47 F HN 0.094 nan 8.300 nan 0.000 0.552 48 P HA -0.132 nan 4.420 nan 0.000 0.274 48 P C -0.631 176.619 177.300 -0.084 0.000 1.370 48 P CA 1.168 64.200 63.100 -0.113 0.000 0.760 48 P CB -0.615 30.825 31.700 -0.434 0.000 1.308 49 Y N 0.078 120.497 120.300 0.198 0.000 2.669 49 Y HA 0.254 4.807 4.550 0.006 0.000 0.302 49 Y C -0.974 174.943 175.900 0.029 0.000 1.000 49 Y CA -2.190 55.972 58.100 0.104 0.000 1.222 49 Y CB 0.261 38.800 38.460 0.132 0.000 1.209 49 Y HN 0.063 nan 8.280 nan 0.000 0.571 50 P HA -0.228 nan 4.420 nan 0.000 0.215 50 P C 1.043 178.312 177.300 -0.053 0.000 1.157 50 P CA 1.723 64.855 63.100 0.052 0.000 0.868 50 P CB 0.384 32.100 31.700 0.027 0.000 0.788 51 R N 0.125 120.569 120.500 -0.094 0.000 2.073 51 R HA -0.140 4.203 4.340 0.006 0.000 0.234 51 R C 2.481 178.646 176.300 -0.224 0.000 1.134 51 R CA 1.646 57.649 56.100 -0.162 0.000 0.952 51 R CB -0.694 29.514 30.300 -0.153 0.000 0.850 51 R HN 0.244 nan 8.270 nan 0.000 0.433 52 E N 0.275 120.308 120.200 -0.278 0.000 2.110 52 E HA -0.127 4.226 4.350 0.006 0.000 0.193 52 E C 2.026 178.319 176.600 -0.510 0.000 0.988 52 E CA 1.004 57.044 56.400 -0.600 0.000 0.804 52 E CB -0.182 28.858 29.700 -1.100 0.000 0.745 52 E HN 0.042 nan 8.360 nan 0.000 0.458 53 V N 0.933 120.717 119.914 -0.216 0.000 2.295 53 V HA -0.255 3.869 4.120 0.006 0.000 0.246 53 V C 2.152 178.186 176.094 -0.101 0.000 1.049 53 V CA 1.649 63.934 62.300 -0.025 0.000 1.024 53 V CB -0.380 31.481 31.823 0.063 0.000 0.648 53 V HN 0.279 nan 8.190 nan 0.000 0.447 54 I N -0.531 119.926 120.570 -0.189 0.000 2.286 54 I HA -0.184 3.989 4.170 0.006 0.000 0.248 54 I C 2.658 178.572 176.117 -0.339 0.000 1.115 54 I CA 1.230 62.320 61.300 -0.351 0.000 1.392 54 I CB -0.392 37.301 38.000 -0.510 0.000 1.065 54 I HN 0.334 nan 8.210 nan 0.000 0.418 55 E N 0.963 121.000 120.200 -0.271 0.000 2.051 55 E HA -0.213 4.141 4.350 0.006 0.000 0.192 55 E C 2.350 178.862 176.600 -0.146 0.000 0.991 55 E CA 1.513 57.785 56.400 -0.213 0.000 0.799 55 E CB -0.276 29.299 29.700 -0.208 0.000 0.748 55 E HN 0.493 nan 8.360 nan 0.000 0.449 56 A N 1.194 123.949 122.820 -0.108 0.000 1.908 56 A HA -0.174 4.150 4.320 0.006 0.000 0.218 56 A C 2.339 179.886 177.584 -0.062 0.000 1.181 56 A CA 1.304 53.330 52.037 -0.019 0.000 0.627 56 A CB -0.675 18.405 19.000 0.133 0.000 0.818 56 A HN 0.182 nan 8.150 nan 0.000 0.445 57 I N -0.701 119.823 120.570 -0.077 0.000 2.202 57 I HA -0.264 3.909 4.170 0.006 0.000 0.242 57 I C 2.483 178.563 176.117 -0.061 0.000 1.091 57 I CA 1.636 62.895 61.300 -0.068 0.000 1.368 57 I CB -0.308 37.683 38.000 -0.015 0.000 1.058 57 I HN 0.277 nan 8.210 nan 0.000 0.410 58 K N 0.643 120.992 120.400 -0.084 0.000 2.063 58 K HA -0.182 4.141 4.320 0.006 0.000 0.208 58 K C 1.934 178.507 176.600 -0.046 0.000 1.048 58 K CA 1.617 57.875 56.287 -0.048 0.000 0.928 58 K CB -0.258 32.181 32.500 -0.102 0.000 0.713 58 K HN 0.252 nan 8.250 nan 0.000 0.442 59 N N 1.104 119.765 118.700 -0.065 0.000 2.084 59 N HA -0.162 4.581 4.740 0.006 0.000 0.190 59 N C 1.717 177.190 175.510 -0.061 0.000 1.030 59 N CA 0.861 53.879 53.050 -0.053 0.000 0.849 59 N CB -0.361 38.096 38.487 -0.050 0.000 1.012 59 N HN 0.045 nan 8.380 nan 0.000 0.423 60 L N 1.058 122.224 121.223 -0.095 0.000 2.046 60 L HA -0.027 4.316 4.340 0.006 0.000 0.208 60 L C 1.928 178.726 176.870 -0.121 0.000 1.077 60 L CA 1.604 56.351 54.840 -0.154 0.000 0.747 60 L CB -0.876 41.018 42.059 -0.275 0.000 0.896 60 L HN 0.150 nan 8.230 nan 0.000 0.432 61 A N -1.147 121.626 122.820 -0.077 0.000 2.125 61 A HA -0.189 4.134 4.320 0.006 0.000 0.219 61 A C 2.259 179.842 177.584 -0.002 0.000 1.156 61 A CA 1.567 53.590 52.037 -0.024 0.000 0.671 61 A CB -0.531 18.478 19.000 0.015 0.000 0.794 61 A HN 0.540 nan 8.150 nan 0.000 0.459 62 K N -0.843 119.550 120.400 -0.012 0.000 2.167 62 K HA -0.058 4.266 4.320 0.006 0.000 0.203 62 K C 1.629 178.232 176.600 0.005 0.000 1.052 62 K CA 1.616 57.902 56.287 -0.001 0.000 0.956 62 K CB -0.025 32.471 32.500 -0.007 0.000 0.735 62 K HN 0.672 nan 8.250 nan 0.000 0.451 63 T N -2.876 111.679 114.554 0.002 0.000 3.044 63 T HA 0.224 4.577 4.350 0.006 0.000 0.260 63 T C 0.547 175.269 174.700 0.037 0.000 1.019 63 T CA -0.514 61.595 62.100 0.016 0.000 0.921 63 T CB 0.584 69.458 68.868 0.010 0.000 1.053 63 T HN -0.184 nan 8.240 nan 0.000 0.533 64 S N 1.675 117.397 115.700 0.038 0.000 2.627 64 S HA 0.554 5.028 4.470 0.006 0.000 0.283 64 S C -1.122 173.537 174.600 0.099 0.000 1.127 64 S CA -0.869 57.388 58.200 0.095 0.000 0.863 64 S CB 1.589 64.880 63.200 0.153 0.000 1.121 64 S HN 0.296 nan 8.310 nan 0.000 0.479 65 N N 1.939 120.727 118.700 0.146 0.000 2.415 65 N HA 0.301 5.044 4.740 0.006 0.000 0.250 65 N C -1.410 174.210 175.510 0.184 0.000 1.127 65 N CA 0.002 53.131 53.050 0.131 0.000 0.945 65 N CB 0.067 38.619 38.487 0.108 0.000 1.196 65 N HN 0.309 nan 8.380 nan 0.000 0.499 66 V N 4.470 124.465 119.914 0.135 0.000 2.444 66 V HA 0.372 4.495 4.120 0.006 0.000 0.294 66 V C -0.065 176.115 176.094 0.143 0.000 1.022 66 V CA -0.835 61.552 62.300 0.145 0.000 0.850 66 V CB 1.509 33.353 31.823 0.036 0.000 0.992 66 V HN 0.441 nan 8.190 nan 0.000 0.426 67 K N 3.963 124.487 120.400 0.207 0.000 2.307 67 K HA 0.765 5.088 4.320 0.006 0.000 0.263 67 K C -1.247 175.428 176.600 0.125 0.000 0.973 67 K CA -0.606 55.772 56.287 0.151 0.000 0.846 67 K CB 2.413 35.017 32.500 0.172 0.000 1.100 67 K HN 0.448 nan 8.250 nan 0.000 0.438 68 V N 4.512 124.462 119.914 0.060 0.000 2.680 68 V HA 0.560 4.684 4.120 0.006 0.000 0.309 68 V C -0.162 175.929 176.094 -0.006 0.000 1.052 68 V CA -1.012 61.318 62.300 0.050 0.000 0.908 68 V CB 1.654 33.520 31.823 0.071 0.000 1.001 68 V HN 0.711 nan 8.190 nan 0.000 0.431 69 I N 1.224 121.793 120.570 -0.001 0.000 2.608 69 I HA 0.758 4.932 4.170 0.006 0.000 0.295 69 I C 0.022 176.146 176.117 0.011 0.000 1.049 69 I CA -1.097 60.183 61.300 -0.034 0.000 1.063 69 I CB 1.967 39.915 38.000 -0.087 0.000 1.248 69 I HN 0.779 nan 8.210 nan 0.000 0.424 70 R N 3.611 124.119 120.500 0.012 0.000 2.641 70 R HA 0.718 5.062 4.340 0.006 0.000 0.269 70 R C 0.020 176.368 176.300 0.080 0.000 1.074 70 R CA -0.308 55.815 56.100 0.038 0.000 1.133 70 R CB 0.596 30.910 30.300 0.023 0.000 1.029 70 R HN 0.899 nan 8.270 nan 0.000 0.488 71 G N 0.659 109.400 108.800 -0.098 0.000 2.820 71 G HA2 0.184 4.148 3.960 0.006 0.000 0.291 71 G HA3 0.184 4.148 3.960 0.006 0.000 0.291 71 G C -0.045 174.521 174.900 -0.556 0.000 1.323 71 G CA -0.809 43.953 45.100 -0.564 0.000 1.055 71 G HN 0.626 nan 8.290 nan 0.000 0.520 72 K N -0.967 118.867 120.400 -0.943 0.000 2.020 72 K HA -0.172 4.152 4.320 0.006 0.000 0.212 72 K C 2.068 178.570 176.600 -0.163 0.000 1.050 72 K CA 1.977 58.038 56.287 -0.377 0.000 0.929 72 K CB -0.724 31.695 32.500 -0.135 0.000 0.714 72 K HN 0.476 nan 8.250 nan 0.000 0.443 73 Y N 1.823 121.988 120.300 -0.225 0.000 2.165 73 Y HA -0.191 4.362 4.550 0.005 0.000 0.286 73 Y C 2.048 177.866 175.900 -0.137 0.000 1.155 73 Y CA 1.303 59.322 58.100 -0.135 0.000 1.164 73 Y CB -0.950 37.460 38.460 -0.083 0.000 0.978 73 Y HN 0.270 nan 8.280 nan 0.000 0.513 74 D N -0.304 120.097 120.400 0.001 0.000 2.144 74 D HA -0.188 4.456 4.640 0.006 0.000 0.199 74 D C 2.085 178.317 176.300 -0.115 0.000 0.984 74 D CA 1.451 55.430 54.000 -0.035 0.000 0.834 74 D CB -0.263 40.510 40.800 -0.045 0.000 0.955 74 D HN 0.328 nan 8.370 nan 0.000 0.465 75 Q N 0.889 120.517 119.800 -0.287 0.000 2.119 75 Q HA -0.045 4.299 4.340 0.006 0.000 0.201 75 Q C 2.218 178.087 176.000 -0.219 0.000 0.972 75 Q CA 0.865 56.410 55.803 -0.431 0.000 0.847 75 Q CB -0.440 27.635 28.738 -1.105 0.000 0.903 75 Q HN 0.286 nan 8.270 nan 0.000 0.433 76 L N -0.324 120.825 121.223 -0.124 0.000 2.265 76 L HA -0.131 4.212 4.340 0.006 0.000 0.215 76 L C 2.061 179.018 176.870 0.144 0.000 1.117 76 L CA 0.810 55.655 54.840 0.009 0.000 0.782 76 L CB -0.305 41.758 42.059 0.007 0.000 0.914 76 L HN 0.303 nan 8.230 nan 0.000 0.441 77 I N -0.812 119.829 120.570 0.118 0.000 2.556 77 I HA -0.092 4.082 4.170 0.006 0.000 0.251 77 I C 2.741 178.950 176.117 0.154 0.000 1.105 77 I CA 0.763 62.208 61.300 0.242 0.000 1.436 77 I CB -0.342 37.764 38.000 0.177 0.000 1.139 77 I HN 0.091 nan 8.210 nan 0.000 0.438 78 A N 1.871 124.705 122.820 0.025 0.000 1.940 78 A HA -0.249 4.075 4.320 0.006 0.000 0.219 78 A C 2.399 179.957 177.584 -0.043 0.000 1.176 78 A CA 2.078 54.096 52.037 -0.031 0.000 0.631 78 A CB -0.803 18.152 19.000 -0.076 0.000 0.814 78 A HN 0.599 nan 8.150 nan 0.000 0.446 79 M N 0.367 119.936 119.600 -0.052 0.000 2.549 79 M HA 0.004 4.487 4.480 0.006 0.000 0.260 79 M C 1.024 177.242 176.300 -0.136 0.000 1.076 79 M CA 1.023 56.277 55.300 -0.077 0.000 1.090 79 M CB -0.839 31.720 32.600 -0.067 0.000 1.418 79 M HN 0.388 nan 8.290 nan 0.000 0.486 80 S N 1.189 116.781 115.700 -0.179 0.000 2.579 80 S HA 0.049 4.523 4.470 0.006 0.000 0.275 80 S C 0.047 174.531 174.600 -0.192 0.000 1.345 80 S CA -0.726 57.229 58.200 -0.409 0.000 1.031 80 S CB 0.553 63.478 63.200 -0.459 0.000 0.892 80 S HN 0.450 nan 8.310 nan 0.000 0.529 81 D N 1.939 122.214 120.400 -0.208 0.000 2.487 81 D HA 0.091 4.735 4.640 0.006 0.000 0.243 81 D C -1.300 174.966 176.300 -0.057 0.000 1.154 81 D CA -1.506 52.435 54.000 -0.099 0.000 0.876 81 D CB 0.957 41.722 40.800 -0.058 0.000 1.161 81 D HN 0.268 nan 8.370 nan 0.000 0.478 82 P HA -0.138 nan 4.420 nan 0.000 0.218 82 P C 0.424 177.560 177.300 -0.274 0.000 1.146 82 P CA 1.223 64.170 63.100 -0.254 0.000 0.813 82 P CB 0.103 31.539 31.700 -0.440 0.000 0.778 83 H N -1.562 117.555 119.070 0.079 0.000 2.507 83 H HA 0.461 5.020 4.556 0.006 0.000 0.294 83 H C 0.658 176.052 175.328 0.110 0.000 1.064 83 H CA -0.742 55.342 56.048 0.061 0.000 1.138 83 H CB -0.379 29.394 29.762 0.020 0.000 1.515 83 H HN 0.050 nan 8.280 nan 0.000 0.547 84 A N 0.491 123.468 122.820 0.262 0.000 2.498 84 A HA 0.333 4.657 4.320 0.006 0.000 0.239 84 A C 1.735 179.508 177.584 0.315 0.000 1.068 84 A CA 0.422 52.605 52.037 0.244 0.000 0.766 84 A CB 0.229 19.383 19.000 0.257 0.000 1.003 84 A HN 0.457 nan 8.150 nan 0.000 0.497 85 G N 0.538 109.438 108.800 0.166 0.000 2.551 85 G HA2 0.326 4.290 3.960 0.006 0.000 0.216 85 G HA3 0.326 4.290 3.960 0.006 0.000 0.216 85 G C 0.081 175.082 174.900 0.168 0.000 1.137 85 G CA 0.958 46.161 45.100 0.172 0.000 0.798 85 G HN 0.993 nan 8.290 nan 0.000 0.536 86 D N -2.662 117.695 120.400 -0.071 0.000 2.639 86 D HA 0.336 4.979 4.640 0.006 0.000 0.271 86 D C -2.674 173.087 176.300 -0.899 0.000 1.254 86 D CA -1.481 52.306 54.000 -0.357 0.000 0.810 86 D CB 1.451 42.156 40.800 -0.158 0.000 1.351 86 D HN -0.123 nan 8.370 nan 0.000 0.427 87 P HA 0.167 nan 4.420 nan 0.000 0.254 87 P C 0.234 177.209 177.300 -0.541 0.000 1.494 87 P CA -0.158 62.367 63.100 -0.958 0.000 0.961 87 P CB 0.236 31.438 31.700 -0.829 0.000 1.493 88 K N 0.052 120.259 120.400 -0.321 0.000 2.360 88 K HA -0.154 4.170 4.320 0.006 0.000 0.201 88 K C 1.882 178.368 176.600 -0.190 0.000 1.046 88 K CA 1.351 57.507 56.287 -0.220 0.000 0.940 88 K CB -0.594 31.829 32.500 -0.129 0.000 0.748 88 K HN 0.364 nan 8.250 nan 0.000 0.465 89 Y N -0.736 119.428 120.300 -0.227 0.000 2.333 89 Y HA -0.093 4.460 4.550 0.005 0.000 0.290 89 Y C 1.575 177.388 175.900 -0.145 0.000 1.144 89 Y CA 0.652 58.655 58.100 -0.162 0.000 1.228 89 Y CB -0.723 37.645 38.460 -0.154 0.000 0.985 89 Y HN -0.073 nan 8.280 nan 0.000 0.542 90 I N 1.139 121.121 120.570 -0.979 0.000 2.454 90 I HA -0.256 3.918 4.170 0.006 0.000 0.254 90 I C 1.522 177.424 176.117 -0.358 0.000 1.156 90 I CA 1.471 62.322 61.300 -0.750 0.000 1.433 90 I CB -0.418 37.121 38.000 -0.768 0.000 1.082 90 I HN 0.280 nan 8.210 nan 0.000 0.432 91 D N 1.019 121.255 120.400 -0.273 0.000 2.350 91 D HA -0.107 4.537 4.640 0.006 0.000 0.216 91 D C 1.843 178.072 176.300 -0.117 0.000 0.968 91 D CA 0.794 54.692 54.000 -0.170 0.000 0.894 91 D CB 0.013 40.731 40.800 -0.137 0.000 0.909 91 D HN 0.399 nan 8.370 nan 0.000 0.520 92 K N 0.212 120.549 120.400 -0.104 0.000 2.361 92 K HA 0.113 4.436 4.320 0.006 0.000 0.196 92 K C 1.118 177.690 176.600 -0.046 0.000 1.039 92 K CA -0.030 56.225 56.287 -0.054 0.000 1.001 92 K CB 0.721 33.208 32.500 -0.020 0.000 0.795 92 K HN 0.179 nan 8.250 nan 0.000 0.495 93 L N 1.662 122.840 121.223 -0.074 0.000 2.439 93 L HA 0.066 4.409 4.340 0.006 0.000 0.269 93 L C 0.640 177.481 176.870 -0.049 0.000 1.179 93 L CA -0.197 54.609 54.840 -0.055 0.000 0.828 93 L CB 0.249 42.257 42.059 -0.085 0.000 1.106 93 L HN -0.034 nan 8.230 nan 0.000 0.467 94 E N 3.211 123.398 120.200 -0.022 0.000 2.346 94 E HA 0.214 4.567 4.350 0.006 0.000 0.317 94 E C -0.668 175.925 176.600 -0.012 0.000 1.404 94 E CA 0.014 56.408 56.400 -0.010 0.000 1.534 94 E CB -0.272 29.435 29.700 0.011 0.000 1.309 94 E HN 0.356 nan 8.360 nan 0.000 0.499 95 I N -2.841 117.703 120.570 -0.044 0.000 2.934 95 I HA 0.694 4.867 4.170 0.006 0.000 0.306 95 I C -2.408 173.660 176.117 -0.082 0.000 1.110 95 I CA -3.234 58.030 61.300 -0.060 0.000 1.019 95 I CB 1.761 39.695 38.000 -0.111 0.000 1.227 95 I HN -0.126 nan 8.210 nan 0.000 0.434 96 P HA 0.102 nan 4.420 nan 0.000 0.267 96 P C -0.317 176.896 177.300 -0.144 0.000 1.200 96 P CA 0.108 63.174 63.100 -0.057 0.000 0.772 96 P CB 0.546 32.273 31.700 0.046 0.000 0.855 97 D N 0.353 120.721 120.400 -0.053 0.000 2.116 97 D HA -0.230 4.414 4.640 0.006 0.000 0.193 97 D C 1.741 177.978 176.300 -0.105 0.000 0.998 97 D CA 1.468 55.428 54.000 -0.066 0.000 0.836 97 D CB -0.543 40.250 40.800 -0.012 0.000 0.951 97 D HN 0.624 nan 8.370 nan 0.000 0.449 98 H N 0.109 119.131 119.070 -0.081 0.000 2.387 98 H HA -0.088 4.471 4.556 0.005 0.000 0.299 98 H C 2.164 177.397 175.328 -0.158 0.000 1.090 98 H CA 0.840 56.823 56.048 -0.108 0.000 1.332 98 H CB -0.723 28.982 29.762 -0.094 0.000 1.386 98 H HN 0.173 nan 8.280 nan 0.000 0.516 99 L N 1.404 121.977 121.223 -1.083 0.000 2.093 99 L HA -0.056 4.288 4.340 0.006 0.000 0.208 99 L C 2.405 178.999 176.870 -0.460 0.000 1.085 99 L CA 1.435 55.784 54.840 -0.819 0.000 0.755 99 L CB -0.562 41.033 42.059 -0.773 0.000 0.904 99 L HN 0.091 nan 8.230 nan 0.000 0.435 100 K N -0.679 119.510 120.400 -0.353 0.000 2.057 100 K HA -0.128 4.196 4.320 0.006 0.000 0.207 100 K C 2.073 178.542 176.600 -0.218 0.000 1.049 100 K CA 1.367 57.495 56.287 -0.265 0.000 0.931 100 K CB -0.330 32.045 32.500 -0.209 0.000 0.714 100 K HN 0.460 nan 8.250 nan 0.000 0.440 101 A N 1.227 123.938 122.820 -0.182 0.000 1.858 101 A HA -0.177 4.146 4.320 0.006 0.000 0.216 101 A C 2.325 179.847 177.584 -0.103 0.000 1.190 101 A CA 2.344 54.309 52.037 -0.120 0.000 0.617 101 A CB -1.196 17.748 19.000 -0.092 0.000 0.827 101 A HN 0.500 nan 8.150 nan 0.000 0.443 102 T N -1.661 112.796 114.554 -0.162 0.000 2.867 102 T HA -0.009 4.345 4.350 0.006 0.000 0.268 102 T C 1.800 176.459 174.700 -0.068 0.000 1.057 102 T CA 1.380 63.395 62.100 -0.142 0.000 1.136 102 T CB -0.474 68.248 68.868 -0.243 0.000 0.874 102 T HN 0.276 nan 8.240 nan 0.000 0.466 103 L N 0.172 121.300 121.223 -0.158 0.000 2.109 103 L HA 0.062 4.406 4.340 0.006 0.000 0.207 103 L C 3.026 179.891 176.870 -0.008 0.000 1.086 103 L CA 1.221 55.992 54.840 -0.114 0.000 0.760 103 L CB -0.386 41.543 42.059 -0.216 0.000 0.910 103 L HN 0.213 nan 8.230 nan 0.000 0.437 104 K N -0.632 119.736 120.400 -0.054 0.000 2.097 104 K HA -0.233 4.090 4.320 0.006 0.000 0.206 104 K C 2.125 178.803 176.600 0.130 0.000 1.049 104 K CA 1.660 57.936 56.287 -0.018 0.000 0.933 104 K CB -0.301 32.143 32.500 -0.094 0.000 0.717 104 K HN 0.219 nan 8.250 nan 0.000 0.442 105 Y N 2.085 122.378 120.300 -0.011 0.000 2.145 105 Y HA -0.239 4.314 4.550 0.005 0.000 0.286 105 Y C 2.232 178.154 175.900 0.036 0.000 1.145 105 Y CA 1.877 59.980 58.100 0.005 0.000 1.148 105 Y CB -0.446 37.987 38.460 -0.044 0.000 0.981 105 Y HN -0.061 nan 8.280 nan 0.000 0.507 106 T N 0.081 114.720 114.554 0.142 0.000 2.708 106 T HA -0.269 4.084 4.350 0.006 0.000 0.266 106 T C 1.334 176.043 174.700 0.015 0.000 1.037 106 T CA 1.657 63.778 62.100 0.035 0.000 1.146 106 T CB -0.878 68.049 68.868 0.099 0.000 0.865 106 T HN 0.707 nan 8.240 nan 0.000 0.435 107 W N 1.973 123.231 121.300 -0.070 0.000 2.335 107 W HA -0.190 4.474 4.660 0.008 0.000 0.311 107 W C 2.406 178.882 176.519 -0.071 0.000 1.213 107 W CA 1.743 59.065 57.345 -0.039 0.000 1.274 107 W CB -0.160 29.306 29.460 0.010 0.000 1.148 107 W HN 0.161 nan 8.180 nan 0.000 0.498 108 E N 0.718 121.090 120.200 0.287 0.000 2.028 108 E HA -0.209 4.145 4.350 0.006 0.000 0.191 108 E C 1.967 178.466 176.600 -0.168 0.000 0.988 108 E CA 1.688 58.156 56.400 0.113 0.000 0.799 108 E CB -0.361 29.419 29.700 0.133 0.000 0.755 108 E HN -0.078 nan 8.360 nan 0.000 0.447 109 K N -0.026 120.195 120.400 -0.298 0.000 2.147 109 K HA -0.016 4.308 4.320 0.006 0.000 0.205 109 K C 2.030 178.475 176.600 -0.259 0.000 1.049 109 K CA 0.774 56.852 56.287 -0.350 0.000 0.936 109 K CB -0.360 31.787 32.500 -0.589 0.000 0.722 109 K HN 0.179 nan 8.250 nan 0.000 0.446 110 L N -0.662 120.410 121.223 -0.251 0.000 2.083 110 L HA -0.047 4.297 4.340 0.006 0.000 0.209 110 L C 1.124 177.844 176.870 -0.250 0.000 1.083 110 L CA 0.707 55.408 54.840 -0.231 0.000 0.752 110 L CB -0.791 41.133 42.059 -0.226 0.000 0.899 110 L HN 0.449 nan 8.230 nan 0.000 0.433 111 G N -1.302 107.310 108.800 -0.313 0.000 2.855 111 G HA2 -0.390 3.574 3.960 0.006 0.000 0.352 111 G HA3 -0.390 3.574 3.960 0.006 0.000 0.352 111 G C 0.212 174.940 174.900 -0.287 0.000 1.415 111 G CA 0.415 45.352 45.100 -0.271 0.000 0.871 111 G HN 0.397 nan 8.290 nan 0.000 0.543 112 H N 0.023 118.926 119.070 -0.279 0.000 2.352 112 H HA -0.048 4.511 4.556 0.006 0.000 0.299 112 H C 2.403 177.629 175.328 -0.169 0.000 1.097 112 H CA 2.622 58.529 56.048 -0.235 0.000 1.311 112 H CB -0.033 29.639 29.762 -0.150 0.000 1.377 112 H HN 0.662 nan 8.280 nan 0.000 0.504 113 E N -0.773 119.318 120.200 -0.182 0.000 2.110 113 E HA -0.131 4.223 4.350 0.006 0.000 0.193 113 E C 2.342 178.840 176.600 -0.170 0.000 0.988 113 E CA 0.953 57.245 56.400 -0.180 0.000 0.804 113 E CB -0.376 29.272 29.700 -0.086 0.000 0.745 113 E HN 0.667 nan 8.360 nan 0.000 0.458 114 G N 0.491 109.183 108.800 -0.179 0.000 2.403 114 G HA2 -0.207 3.757 3.960 0.006 0.000 0.216 114 G HA3 -0.207 3.757 3.960 0.006 0.000 0.216 114 G C 1.573 176.401 174.900 -0.121 0.000 1.154 114 G CA 0.242 45.257 45.100 -0.142 0.000 0.784 114 G HN 0.133 nan 8.290 nan 0.000 0.538 115 R N 0.205 120.563 120.500 -0.236 0.000 2.092 115 R HA 0.007 4.350 4.340 0.006 0.000 0.231 115 R C 2.348 178.528 176.300 -0.199 0.000 1.119 115 R CA 0.973 56.934 56.100 -0.232 0.000 0.970 115 R CB -0.133 29.953 30.300 -0.355 0.000 0.864 115 R HN 0.250 nan 8.270 nan 0.000 0.440 116 E N 0.213 120.242 120.200 -0.285 0.000 2.106 116 E HA -0.201 4.152 4.350 0.006 0.000 0.192 116 E C 1.686 178.213 176.600 -0.122 0.000 0.984 116 E CA 0.991 57.241 56.400 -0.251 0.000 0.806 116 E CB -0.243 29.245 29.700 -0.353 0.000 0.750 116 E HN 0.393 nan 8.360 nan 0.000 0.458 117 Y N 1.475 121.672 120.300 -0.171 0.000 2.181 117 Y HA -0.186 4.368 4.550 0.006 0.000 0.288 117 Y C 2.176 178.020 175.900 -0.094 0.000 1.146 117 Y CA 1.422 59.453 58.100 -0.116 0.000 1.164 117 Y CB -0.260 38.136 38.460 -0.107 0.000 0.982 117 Y HN -0.062 nan 8.280 nan 0.000 0.515 118 L N -0.191 121.036 121.223 0.006 0.000 2.093 118 L HA -0.201 4.143 4.340 0.006 0.000 0.208 118 L C 2.487 179.276 176.870 -0.134 0.000 1.085 118 L CA 1.382 56.188 54.840 -0.056 0.000 0.755 118 L CB -0.524 41.538 42.059 0.005 0.000 0.904 118 L HN 0.172 nan 8.230 nan 0.000 0.435 119 R N -0.172 120.250 120.500 -0.129 0.000 2.148 119 R HA -0.121 4.222 4.340 0.006 0.000 0.227 119 R C 1.375 177.595 176.300 -0.132 0.000 1.103 119 R CA 0.949 56.978 56.100 -0.119 0.000 0.983 119 R CB -0.166 30.067 30.300 -0.112 0.000 0.874 119 R HN 0.352 nan 8.270 nan 0.000 0.451 120 D N 0.381 120.666 120.400 -0.192 0.000 2.347 120 D HA 0.028 4.672 4.640 0.006 0.000 0.213 120 D C 0.316 176.487 176.300 -0.215 0.000 0.985 120 D CA 0.369 54.252 54.000 -0.194 0.000 0.879 120 D CB 0.224 40.887 40.800 -0.228 0.000 0.919 120 D HN 0.125 nan 8.370 nan 0.000 0.526 121 L N 2.220 123.294 121.223 -0.249 0.000 2.455 121 L HA 0.137 4.480 4.340 0.006 0.000 0.272 121 L C -1.974 174.830 176.870 -0.110 0.000 1.174 121 L CA -1.397 53.322 54.840 -0.203 0.000 0.869 121 L CB 0.329 42.279 42.059 -0.181 0.000 1.130 121 L HN -0.273 nan 8.230 nan 0.000 0.474 122 P HA 0.120 nan 4.420 nan 0.000 0.272 122 P C 0.584 177.826 177.300 -0.098 0.000 1.240 122 P CA -0.126 62.933 63.100 -0.069 0.000 0.791 122 P CB 0.938 32.601 31.700 -0.062 0.000 0.978 123 I N -0.870 119.603 120.570 -0.162 0.000 2.927 123 I HA 0.026 4.200 4.170 0.006 0.000 0.268 123 I C 0.148 175.878 176.117 -0.645 0.000 1.153 123 I CA 0.621 61.683 61.300 -0.398 0.000 1.459 123 I CB 0.042 37.673 38.000 -0.616 0.000 1.149 123 I HN 0.275 nan 8.210 nan 0.000 0.443 124 Y N 0.959 121.149 120.300 -0.183 0.000 2.377 124 Y HA 0.505 5.058 4.550 0.006 0.000 0.339 124 Y C -0.373 175.283 175.900 -0.406 0.000 1.011 124 Y CA -1.162 56.717 58.100 -0.368 0.000 1.093 124 Y CB 1.503 39.752 38.460 -0.352 0.000 1.201 124 Y HN -0.145 nan 8.280 nan 0.000 0.455 125 L N 4.281 125.242 121.223 -0.437 0.000 2.265 125 L HA 0.726 5.070 4.340 0.006 0.000 0.289 125 L C -1.296 175.269 176.870 -0.508 0.000 1.033 125 L CA -0.560 54.027 54.840 -0.422 0.000 0.814 125 L CB 0.786 42.562 42.059 -0.471 0.000 1.203 125 L HN 0.438 nan 8.230 nan 0.000 0.423 126 V N 5.398 125.141 119.914 -0.284 0.000 2.419 126 V HA 0.596 4.719 4.120 0.006 0.000 0.287 126 V C -0.690 175.378 176.094 -0.042 0.000 1.017 126 V CA -0.382 61.834 62.300 -0.140 0.000 0.844 126 V CB 1.157 32.983 31.823 0.005 0.000 1.011 126 V HN 0.878 nan 8.190 nan 0.000 0.429 127 D N 3.559 123.953 120.400 -0.010 0.000 2.921 127 D HA 0.576 5.219 4.640 0.006 0.000 0.329 127 D C -1.115 175.274 176.300 0.149 0.000 1.293 127 D CA -0.570 53.475 54.000 0.075 0.000 0.964 127 D CB 1.966 42.814 40.800 0.080 0.000 1.435 127 D HN 0.354 nan 8.370 nan 0.000 0.548 128 K N 0.286 120.795 120.400 0.182 0.000 2.426 128 K HA 0.630 4.954 4.320 0.006 0.000 0.251 128 K C -0.903 175.804 176.600 0.178 0.000 0.941 128 K CA -0.642 55.745 56.287 0.166 0.000 0.808 128 K CB 1.870 34.440 32.500 0.117 0.000 1.265 128 K HN 0.309 nan 8.250 nan 0.000 0.432 129 I N 3.596 124.251 120.570 0.143 0.000 2.697 129 I HA 0.235 4.409 4.170 0.006 0.000 0.279 129 I C 0.573 176.718 176.117 0.047 0.000 1.171 129 I CA -0.040 61.316 61.300 0.093 0.000 1.135 129 I CB 0.629 38.693 38.000 0.106 0.000 1.445 129 I HN 1.052 nan 8.210 nan 0.000 0.541 130 G N 4.926 113.746 108.800 0.035 0.000 2.947 130 G HA2 -0.285 3.679 3.960 0.006 0.000 0.251 130 G HA3 -0.285 3.679 3.960 0.006 0.000 0.251 130 G C 0.603 175.520 174.900 0.029 0.000 1.481 130 G CA 0.303 45.412 45.100 0.015 0.000 1.006 130 G HN 0.567 nan 8.290 nan 0.000 0.561 131 K N 0.841 121.256 120.400 0.025 0.000 2.358 131 K HA 0.311 4.634 4.320 0.006 0.000 0.200 131 K C 0.111 176.736 176.600 0.042 0.000 1.030 131 K CA -0.170 56.134 56.287 0.028 0.000 1.097 131 K CB 0.388 32.897 32.500 0.015 0.000 0.862 131 K HN 0.313 nan 8.250 nan 0.000 0.534 132 N N 2.757 121.491 118.700 0.056 0.000 2.422 132 N HA 0.103 4.846 4.740 0.006 0.000 0.266 132 N C -0.710 174.873 175.510 0.121 0.000 1.007 132 N CA -0.159 52.938 53.050 0.079 0.000 0.941 132 N CB 1.329 39.861 38.487 0.076 0.000 1.115 132 N HN 0.139 nan 8.380 nan 0.000 0.492 133 E N 1.788 122.072 120.200 0.141 0.000 2.338 133 E HA 0.269 4.623 4.350 0.006 0.000 0.272 133 E C 0.044 176.842 176.600 0.329 0.000 1.029 133 E CA -0.326 56.210 56.400 0.227 0.000 0.872 133 E CB 1.120 30.936 29.700 0.194 0.000 1.015 133 E HN 0.508 nan 8.360 nan 0.000 0.417 134 I N -0.567 120.193 120.570 0.317 0.000 2.865 134 I HA 0.600 4.773 4.170 0.006 0.000 0.302 134 I C -1.048 175.068 176.117 -0.001 0.000 1.140 134 I CA -1.101 60.326 61.300 0.211 0.000 1.021 134 I CB 1.571 39.663 38.000 0.154 0.000 1.233 134 I HN 0.260 nan 8.210 nan 0.000 0.427 135 F N 2.189 121.915 119.950 -0.374 0.000 2.551 135 F HA 0.919 5.449 4.527 0.005 0.000 0.316 135 F C -0.067 175.564 175.800 -0.282 0.000 1.089 135 F CA -0.259 57.395 58.000 -0.577 0.000 0.915 135 F CB 2.226 40.543 39.000 -1.139 0.000 1.186 135 F HN 0.862 nan 8.300 nan 0.000 0.456 136 G N 3.398 111.805 108.800 -0.657 0.000 2.682 136 G HA2 0.630 4.594 3.960 0.006 0.000 0.300 136 G HA3 0.630 4.594 3.960 0.006 0.000 0.300 136 G C -2.432 172.244 174.900 -0.372 0.000 1.391 136 G CA -0.878 44.017 45.100 -0.342 0.000 0.990 136 G HN 0.914 nan 8.290 nan 0.000 0.501 137 V N 2.051 121.893 119.914 -0.120 0.000 3.147 137 V HA 0.435 4.558 4.120 0.006 0.000 0.299 137 V C 0.528 176.616 176.094 -0.010 0.000 1.302 137 V CA -0.758 61.487 62.300 -0.092 0.000 1.015 137 V CB 1.782 33.634 31.823 0.049 0.000 1.086 137 V HN 0.895 nan 8.190 nan 0.000 0.437 138 Y N 3.988 124.208 120.300 -0.134 0.000 2.089 138 Y HA 0.073 4.626 4.550 0.005 0.000 0.282 138 Y C 1.611 177.504 175.900 -0.011 0.000 1.139 138 Y CA 2.785 60.857 58.100 -0.047 0.000 1.123 138 Y CB -0.226 38.235 38.460 0.002 0.000 0.980 138 Y HN 0.733 nan 8.280 nan 0.000 0.493 139 G N -1.069 107.691 108.800 -0.067 0.000 2.695 139 G HA2 0.248 4.211 3.960 0.006 0.000 0.219 139 G HA3 0.248 4.211 3.960 0.006 0.000 0.219 139 G C -0.267 174.598 174.900 -0.060 0.000 1.295 139 G CA 0.461 45.476 45.100 -0.141 0.000 0.882 139 G HN 0.538 nan 8.290 nan 0.000 0.570 140 S N -1.316 114.387 115.700 0.004 0.000 2.565 140 S HA 0.506 4.980 4.470 0.006 0.000 0.269 140 S C -2.675 171.961 174.600 0.059 0.000 1.153 140 S CA -0.825 57.393 58.200 0.029 0.000 0.835 140 S CB 1.872 65.083 63.200 0.017 0.000 1.122 140 S HN -0.054 nan 8.310 nan 0.000 0.462 141 P HA -0.054 nan 4.420 nan 0.000 0.218 141 P C 1.422 178.746 177.300 0.039 0.000 1.148 141 P CA 0.806 63.947 63.100 0.067 0.000 0.822 141 P CB 0.048 31.725 31.700 -0.039 0.000 0.784 142 V N -1.305 118.616 119.914 0.013 0.000 2.548 142 V HA -0.050 4.074 4.120 0.006 0.000 0.249 142 V C 1.064 177.179 176.094 0.035 0.000 1.055 142 V CA 1.267 63.573 62.300 0.010 0.000 1.065 142 V CB -0.617 31.201 31.823 -0.007 0.000 0.681 142 V HN 0.210 nan 8.190 nan 0.000 0.462 143 N N -0.950 117.774 118.700 0.041 0.000 2.621 143 N HA 0.223 4.967 4.740 0.006 0.000 0.271 143 N C -2.385 173.135 175.510 0.015 0.000 1.181 143 N CA -1.218 51.861 53.050 0.048 0.000 0.805 143 N CB 2.202 40.730 38.487 0.068 0.000 1.351 143 N HN -0.067 nan 8.380 nan 0.000 0.539 144 P HA -0.082 nan 4.420 nan 0.000 0.216 144 P C 0.598 177.689 177.300 -0.349 0.000 1.154 144 P CA 1.585 64.489 63.100 -0.327 0.000 0.865 144 P CB 0.159 31.461 31.700 -0.662 0.000 0.789 145 F N -2.076 117.962 119.950 0.147 0.000 2.653 145 F HA 0.119 4.649 4.527 0.005 0.000 0.288 145 F C 1.686 177.623 175.800 0.227 0.000 1.121 145 F CA 0.656 58.770 58.000 0.191 0.000 1.384 145 F CB -0.514 38.523 39.000 0.062 0.000 1.115 145 F HN -0.155 nan 8.300 nan 0.000 0.599 146 D N -0.303 120.279 120.400 0.303 0.000 2.379 146 D HA 0.142 4.785 4.640 0.006 0.000 0.208 146 D C 1.347 177.739 176.300 0.155 0.000 1.065 146 D CA 0.319 54.454 54.000 0.225 0.000 0.848 146 D CB 0.096 41.004 40.800 0.180 0.000 0.949 146 D HN 0.113 nan 8.370 nan 0.000 0.509 147 G N 0.885 109.758 108.800 0.122 0.000 2.441 147 G HA2 0.203 4.167 3.960 0.006 0.000 0.243 147 G HA3 0.203 4.167 3.960 0.006 0.000 0.243 147 G C -0.352 174.578 174.900 0.050 0.000 1.281 147 G CA -0.132 45.011 45.100 0.072 0.000 0.854 147 G HN -0.015 nan 8.290 nan 0.000 0.560 148 E N 1.780 122.010 120.200 0.051 0.000 2.244 148 E HA 0.324 4.678 4.350 0.006 0.000 0.260 148 E C -0.684 175.969 176.600 0.088 0.000 0.884 148 E CA -0.626 55.799 56.400 0.041 0.000 0.777 148 E CB 1.163 30.896 29.700 0.055 0.000 1.197 148 E HN 0.375 nan 8.360 nan 0.000 0.416 149 I N 5.845 126.470 120.570 0.091 0.000 2.315 149 I HA 0.214 4.388 4.170 0.006 0.000 0.291 149 I C -0.017 176.245 176.117 0.241 0.000 1.006 149 I CA -0.539 60.889 61.300 0.212 0.000 1.265 149 I CB 0.768 38.888 38.000 0.200 0.000 1.387 149 I HN 0.426 nan 8.210 nan 0.000 0.475 150 L N 8.780 130.178 121.223 0.292 0.000 2.395 150 L HA 0.438 4.782 4.340 0.006 0.000 0.269 150 L C -2.039 174.940 176.870 0.180 0.000 1.133 150 L CA -1.582 53.331 54.840 0.121 0.000 0.812 150 L CB 0.473 42.478 42.059 -0.089 0.000 1.125 150 L HN 0.368 nan 8.230 nan 0.000 0.452 151 P HA 0.163 nan 4.420 nan 0.000 0.280 151 P C -0.914 176.427 177.300 0.069 0.000 1.272 151 P CA -0.265 62.930 63.100 0.158 0.000 0.819 151 P CB 0.938 32.703 31.700 0.108 0.000 1.122 152 D N -2.120 118.331 120.400 0.084 0.000 2.870 152 D HA -0.117 4.527 4.640 0.006 0.000 0.228 152 D C 0.089 176.385 176.300 -0.007 0.000 1.147 152 D CA 1.121 55.133 54.000 0.019 0.000 0.757 152 D CB -0.926 39.833 40.800 -0.069 0.000 1.091 152 D HN 0.409 nan 8.370 nan 0.000 0.429 153 Q N -0.672 119.146 119.800 0.030 0.000 2.194 153 Q HA 0.588 4.931 4.340 0.006 0.000 0.245 153 Q C -2.080 173.923 176.000 0.005 0.000 0.993 153 Q CA -1.431 54.240 55.803 -0.220 0.000 0.930 153 Q CB 0.385 28.572 28.738 -0.919 0.000 1.238 153 Q HN 0.018 nan 8.270 nan 0.000 0.486 154 P HA 0.144 nan 4.420 nan 0.000 0.274 154 P C 0.395 177.786 177.300 0.152 0.000 1.237 154 P CA 0.019 63.156 63.100 0.062 0.000 0.793 154 P CB 0.510 32.226 31.700 0.026 0.000 0.977 155 T N -0.024 114.646 114.554 0.193 0.000 2.737 155 T HA -0.188 4.165 4.350 0.006 0.000 0.269 155 T C 1.798 176.612 174.700 0.190 0.000 1.040 155 T CA 2.156 64.405 62.100 0.249 0.000 1.142 155 T CB -0.753 68.207 68.868 0.153 0.000 0.861 155 T HN 0.632 nan 8.240 nan 0.000 0.456 156 S N 0.726 116.496 115.700 0.117 0.000 2.400 156 S HA -0.199 4.274 4.470 0.006 0.000 0.232 156 S C 1.855 176.500 174.600 0.074 0.000 1.025 156 S CA 1.074 59.326 58.200 0.087 0.000 0.993 156 S CB -0.863 62.375 63.200 0.063 0.000 0.808 156 S HN 0.652 nan 8.310 nan 0.000 0.478 157 Y N 1.580 121.809 120.300 -0.119 0.000 2.163 157 Y HA -0.106 4.446 4.550 0.005 0.000 0.288 157 Y C 2.002 177.745 175.900 -0.261 0.000 1.136 157 Y CA 1.554 59.501 58.100 -0.256 0.000 1.147 157 Y CB -0.612 37.568 38.460 -0.467 0.000 0.987 157 Y HN 0.236 nan 8.280 nan 0.000 0.509 158 Y N 0.474 120.871 120.300 0.161 0.000 2.373 158 Y HA -0.109 4.445 4.550 0.006 0.000 0.293 158 Y C 2.572 178.498 175.900 0.045 0.000 1.129 158 Y CA 1.394 59.533 58.100 0.064 0.000 1.226 158 Y CB -0.699 37.849 38.460 0.148 0.000 1.000 158 Y HN 0.287 nan 8.280 nan 0.000 0.549 159 E N 0.386 120.703 120.200 0.196 0.000 2.106 159 E HA -0.183 4.171 4.350 0.006 0.000 0.192 159 E C 2.257 178.976 176.600 0.198 0.000 0.984 159 E CA 0.955 57.487 56.400 0.220 0.000 0.806 159 E CB -0.113 29.688 29.700 0.167 0.000 0.750 159 E HN 0.408 nan 8.360 nan 0.000 0.458 160 A N 0.650 123.502 122.820 0.054 0.000 2.014 160 A HA -0.055 4.269 4.320 0.006 0.000 0.218 160 A C 2.036 179.569 177.584 -0.084 0.000 1.163 160 A CA 0.719 52.744 52.037 -0.020 0.000 0.652 160 A CB -0.303 18.653 19.000 -0.073 0.000 0.808 160 A HN 0.301 nan 8.150 nan 0.000 0.449 161 I N -1.675 118.828 120.570 -0.112 0.000 2.584 161 I HA -0.124 4.050 4.170 0.006 0.000 0.255 161 I C 2.434 178.531 176.117 -0.034 0.000 1.145 161 I CA 1.120 62.354 61.300 -0.110 0.000 1.462 161 I CB -0.046 37.862 38.000 -0.153 0.000 1.102 161 I HN 0.337 nan 8.210 nan 0.000 0.433 162 M N 0.414 120.038 119.600 0.040 0.000 2.388 162 M HA -0.051 4.432 4.480 0.006 0.000 0.265 162 M C 2.175 178.446 176.300 -0.049 0.000 1.088 162 M CA 1.418 56.760 55.300 0.069 0.000 1.134 162 M CB -0.365 32.351 32.600 0.193 0.000 1.384 162 M HN -0.055 nan 8.290 nan 0.000 0.447 163 R N 0.117 120.503 120.500 -0.190 0.000 2.113 163 R HA -0.162 4.182 4.340 0.006 0.000 0.244 163 R C -1.042 175.021 176.300 -0.395 0.000 1.142 163 R CA 2.092 57.818 56.100 -0.623 0.000 0.953 163 R CB -1.568 28.363 30.300 -0.615 0.000 0.860 163 R HN 0.272 nan 8.270 nan 0.000 0.438 164 P HA -0.064 nan 4.420 nan 0.000 0.230 164 P C 0.034 177.228 177.300 -0.177 0.000 1.158 164 P CA 1.020 64.004 63.100 -0.192 0.000 0.769 164 P CB 0.246 31.854 31.700 -0.154 0.000 0.807 165 V N -3.904 115.923 119.914 -0.145 0.000 2.909 165 V HA 0.223 4.347 4.120 0.006 0.000 0.362 165 V C 1.356 177.482 176.094 0.053 0.000 1.356 165 V CA -0.519 61.748 62.300 -0.056 0.000 1.195 165 V CB -0.430 31.302 31.823 -0.152 0.000 1.256 165 V HN 0.054 nan 8.190 nan 0.000 0.567 166 K N 0.481 120.846 120.400 -0.057 0.000 2.442 166 K HA -0.097 4.227 4.320 0.006 0.000 0.198 166 K C 1.505 178.096 176.600 -0.015 0.000 1.042 166 K CA 1.621 57.909 56.287 0.003 0.000 0.958 166 K CB 0.091 32.550 32.500 -0.069 0.000 0.766 166 K HN 0.648 nan 8.250 nan 0.000 0.474 167 E N 0.476 120.592 120.200 -0.139 0.000 2.268 167 E HA -0.103 4.251 4.350 0.006 0.000 0.195 167 E C -0.522 175.865 176.600 -0.356 0.000 0.995 167 E CA 0.425 56.644 56.400 -0.303 0.000 0.836 167 E CB 0.096 29.488 29.700 -0.513 0.000 0.763 167 E HN 0.408 nan 8.360 nan 0.000 0.491 168 Y N 0.291 120.596 120.300 0.008 0.000 2.334 168 Y HA 0.158 4.712 4.550 0.006 0.000 0.328 168 Y C 1.243 177.181 175.900 0.063 0.000 1.130 168 Y CA -0.894 57.235 58.100 0.050 0.000 1.163 168 Y CB 1.223 39.732 38.460 0.081 0.000 1.207 168 Y HN -0.134 nan 8.280 nan 0.000 0.471 169 E N 1.588 121.923 120.200 0.225 0.000 2.208 169 E HA -0.069 4.285 4.350 0.006 0.000 0.193 169 E C -0.135 176.559 176.600 0.157 0.000 0.988 169 E CA 0.910 57.402 56.400 0.154 0.000 0.828 169 E CB 0.368 30.138 29.700 0.116 0.000 0.763 169 E HN 0.655 nan 8.360 nan 0.000 0.478 170 M N 0.542 120.255 119.600 0.188 0.000 2.378 170 M HA 0.275 4.758 4.480 0.006 0.000 0.289 170 M C -1.983 174.408 176.300 0.151 0.000 1.136 170 M CA -0.887 54.504 55.300 0.151 0.000 0.917 170 M CB 1.941 34.619 32.600 0.131 0.000 1.669 170 M HN -0.060 nan 8.290 nan 0.000 0.461 171 L N 6.098 127.400 121.223 0.131 0.000 2.280 171 L HA 0.626 4.969 4.340 0.006 0.000 0.287 171 L C -1.945 174.989 176.870 0.107 0.000 1.023 171 L CA -0.204 54.713 54.840 0.127 0.000 0.819 171 L CB 1.291 43.425 42.059 0.125 0.000 1.212 171 L HN 0.727 nan 8.230 nan 0.000 0.420 172 L N 6.625 127.897 121.223 0.082 0.000 2.282 172 L HA 0.748 5.092 4.340 0.006 0.000 0.288 172 L C -0.469 176.433 176.870 0.053 0.000 1.033 172 L CA -0.901 53.982 54.840 0.071 0.000 0.807 172 L CB 1.599 43.692 42.059 0.056 0.000 1.209 172 L HN 0.556 nan 8.230 nan 0.000 0.423 173 V N -0.403 119.547 119.914 0.060 0.000 3.078 173 V HA 0.779 4.902 4.120 0.006 0.000 0.311 173 V C 0.185 176.278 176.094 -0.001 0.000 1.138 173 V CA -0.344 61.968 62.300 0.020 0.000 1.007 173 V CB 1.703 33.539 31.823 0.023 0.000 1.045 173 V HN 0.742 nan 8.190 nan 0.000 0.432 174 A N 1.262 124.027 122.820 -0.093 0.000 2.035 174 A HA 0.148 4.471 4.320 0.006 0.000 0.208 174 A C 2.108 179.556 177.584 -0.226 0.000 1.206 174 A CA 1.181 53.149 52.037 -0.116 0.000 0.773 174 A CB -0.586 18.374 19.000 -0.066 0.000 0.878 174 A HN 1.647 nan 8.150 nan 0.000 0.469 175 S N 0.861 116.337 115.700 -0.372 0.000 2.423 175 S HA -0.112 4.361 4.470 0.006 0.000 0.238 175 S C -0.573 173.955 174.600 -0.120 0.000 1.028 175 S CA 1.701 59.714 58.200 -0.312 0.000 1.000 175 S CB -1.547 61.487 63.200 -0.277 0.000 0.797 175 S HN 0.409 nan 8.310 nan 0.000 0.487 176 P HA 0.064 nan 4.420 nan 0.000 0.221 176 P C 0.763 178.077 177.300 0.022 0.000 1.150 176 P CA 0.854 63.986 63.100 0.053 0.000 0.800 176 P CB -0.005 31.760 31.700 0.108 0.000 0.787 177 R N -5.218 115.232 120.500 -0.084 0.000 3.943 177 R HA -0.205 4.139 4.340 0.006 0.000 0.459 177 R C -0.353 175.751 176.300 -0.328 0.000 0.939 177 R CA 1.442 57.400 56.100 -0.236 0.000 1.515 177 R CB -2.724 27.340 30.300 -0.394 0.000 2.164 177 R HN 0.347 nan 8.270 nan 0.000 0.516 178 Y N 0.463 120.738 120.300 -0.041 0.000 2.524 178 Y HA 0.461 5.014 4.550 0.005 0.000 0.344 178 Y C -1.940 173.871 175.900 -0.149 0.000 1.012 178 Y CA -2.712 55.342 58.100 -0.078 0.000 1.068 178 Y CB 1.258 39.669 38.460 -0.081 0.000 1.249 178 Y HN -0.232 nan 8.280 nan 0.000 0.468 179 P HA 0.069 nan 4.420 nan 0.000 0.264 179 P C -1.242 175.819 177.300 -0.399 0.000 1.193 179 P CA 0.353 63.075 63.100 -0.630 0.000 0.763 179 P CB 0.435 31.250 31.700 -1.476 0.000 0.810 180 L N 3.461 124.616 121.223 -0.114 0.000 2.455 180 L HA 0.693 5.036 4.340 0.006 0.000 0.264 180 L C -1.435 175.537 176.870 0.170 0.000 0.968 180 L CA -0.288 54.546 54.840 -0.011 0.000 0.827 180 L CB 2.520 44.557 42.059 -0.036 0.000 1.317 180 L HN 0.127 nan 8.230 nan 0.000 0.407 181 D N 4.040 124.493 120.400 0.088 0.000 2.527 181 D HA 0.506 5.150 4.640 0.006 0.000 0.242 181 D C -1.404 174.885 176.300 -0.019 0.000 1.285 181 D CA 0.070 54.131 54.000 0.102 0.000 0.886 181 D CB 1.263 42.193 40.800 0.217 0.000 1.402 181 D HN 0.765 nan 8.370 nan 0.000 0.528 182 A N 3.018 125.755 122.820 -0.137 0.000 2.253 182 A HA 0.619 4.942 4.320 0.006 0.000 0.316 182 A C 0.107 177.675 177.584 -0.026 0.000 1.327 182 A CA -0.688 51.255 52.037 -0.156 0.000 0.917 182 A CB 0.478 19.173 19.000 -0.508 0.000 1.162 182 A HN 0.519 nan 8.150 nan 0.000 0.535 183 M N 3.787 123.398 119.600 0.018 0.000 2.217 183 M HA 0.484 4.968 4.480 0.006 0.000 0.354 183 M C 0.458 176.793 176.300 0.058 0.000 1.225 183 M CA 0.740 56.064 55.300 0.039 0.000 1.137 183 M CB 0.621 33.239 32.600 0.030 0.000 1.576 183 M HN 0.838 nan 8.290 nan 0.000 0.461 184 T N 1.573 116.162 114.554 0.059 0.000 2.841 184 T HA 0.444 4.797 4.350 0.006 0.000 0.296 184 T C 0.741 175.421 174.700 -0.033 0.000 1.166 184 T CA -0.510 61.616 62.100 0.044 0.000 1.007 184 T CB 0.886 69.826 68.868 0.120 0.000 1.253 184 T HN 0.865 nan 8.240 nan 0.000 0.511 185 M N -0.227 119.269 119.600 -0.173 0.000 2.549 185 M HA 0.149 4.632 4.480 0.006 0.000 0.260 185 M C 0.477 176.589 176.300 -0.314 0.000 1.076 185 M CA 1.169 56.291 55.300 -0.295 0.000 1.090 185 M CB -0.807 31.514 32.600 -0.465 0.000 1.418 185 M HN 0.673 nan 8.290 nan 0.000 0.486 186 Y N 1.075 121.395 120.300 0.033 0.000 2.467 186 Y HA 0.587 5.141 4.550 0.006 0.000 0.250 186 Y C 1.142 177.067 175.900 0.043 0.000 1.155 186 Y CA -0.112 58.005 58.100 0.029 0.000 1.249 186 Y CB 0.616 39.090 38.460 0.023 0.000 1.146 186 Y HN 0.484 nan 8.280 nan 0.000 0.524 187 G N 0.693 109.586 108.800 0.154 0.000 2.353 187 G HA2 0.019 3.983 3.960 0.006 0.000 0.424 187 G HA3 0.019 3.983 3.960 0.006 0.000 0.424 187 G C -1.518 173.451 174.900 0.116 0.000 1.320 187 G CA -1.380 43.799 45.100 0.131 0.000 0.995 187 G HN -0.015 nan 8.290 nan 0.000 0.580 188 R N -0.562 119.999 120.500 0.102 0.000 2.368 188 R HA 0.599 4.943 4.340 0.006 0.000 0.302 188 R C -0.592 175.760 176.300 0.085 0.000 1.002 188 R CA -0.685 55.463 56.100 0.080 0.000 0.929 188 R CB 2.071 32.410 30.300 0.064 0.000 1.073 188 R HN 0.367 nan 8.270 nan 0.000 0.464 189 V N 3.810 123.757 119.914 0.055 0.000 2.350 189 V HA 0.288 4.411 4.120 0.006 0.000 0.276 189 V C -0.035 176.067 176.094 0.015 0.000 1.028 189 V CA -0.592 61.740 62.300 0.052 0.000 0.860 189 V CB 1.604 33.468 31.823 0.069 0.000 0.990 189 V HN 0.455 nan 8.190 nan 0.000 0.453 190 V N 4.216 124.171 119.914 0.069 0.000 2.735 190 V HA 0.507 4.631 4.120 0.006 0.000 0.310 190 V C -0.458 175.714 176.094 0.130 0.000 1.061 190 V CA -0.589 61.774 62.300 0.106 0.000 0.913 190 V CB 2.084 33.979 31.823 0.119 0.000 1.005 190 V HN 0.945 nan 8.190 nan 0.000 0.428 191 C N 7.043 126.446 119.300 0.171 0.000 2.396 191 C HA 0.607 5.071 4.460 0.006 0.000 0.321 191 C C -1.328 173.829 174.990 0.279 0.000 1.233 191 C CA -1.582 57.534 59.018 0.162 0.000 1.440 191 C CB 2.011 29.811 27.740 0.100 0.000 2.110 191 C HN 0.805 nan 8.230 nan 0.000 0.473 192 P HA 0.203 nan 4.420 nan 0.000 0.233 192 P C 0.685 178.167 177.300 0.304 0.000 1.167 192 P CA 1.779 65.097 63.100 0.363 0.000 0.770 192 P CB 0.162 32.032 31.700 0.283 0.000 0.837 193 G N -0.471 108.431 108.800 0.169 0.000 2.466 193 G HA2 -0.069 3.894 3.960 0.006 0.000 0.316 193 G HA3 -0.069 3.894 3.960 0.006 0.000 0.316 193 G C -1.218 173.746 174.900 0.107 0.000 1.270 193 G CA -0.255 44.897 45.100 0.087 0.000 0.982 193 G HN 0.282 nan 8.290 nan 0.000 0.506 194 S N -0.575 115.195 115.700 0.117 0.000 2.478 194 S HA 0.644 5.118 4.470 0.006 0.000 0.312 194 S C 1.492 176.275 174.600 0.304 0.000 1.094 194 S CA -0.595 57.703 58.200 0.165 0.000 1.081 194 S CB 0.866 64.090 63.200 0.040 0.000 1.007 194 S HN 0.634 nan 8.310 nan 0.000 0.475 195 I N 4.004 124.718 120.570 0.240 0.000 2.235 195 I HA 0.095 4.268 4.170 0.006 0.000 0.241 195 I C 1.928 178.154 176.117 0.181 0.000 1.085 195 I CA 1.468 62.886 61.300 0.196 0.000 1.378 195 I CB -0.827 37.237 38.000 0.107 0.000 1.076 195 I HN 0.817 nan 8.210 nan 0.000 0.415 196 G N -1.370 107.513 108.800 0.139 0.000 3.829 196 G HA2 0.119 4.082 3.960 0.006 0.000 0.279 196 G HA3 0.119 4.082 3.960 0.006 0.000 0.279 196 G C 0.127 175.100 174.900 0.123 0.000 1.008 196 G CA -0.109 44.998 45.100 0.011 0.000 0.840 196 G HN 0.215 nan 8.290 nan 0.000 0.474 197 F N 2.353 122.291 119.950 -0.020 0.000 2.359 197 F HA 0.411 4.941 4.527 0.005 0.000 0.370 197 F C -2.448 173.188 175.800 -0.274 0.000 1.077 197 F CA -2.878 55.154 58.000 0.052 0.000 1.136 197 F CB 2.163 41.229 39.000 0.110 0.000 1.387 197 F HN -0.109 nan 8.300 nan 0.000 0.468 198 P HA -0.015 nan 4.420 nan 0.000 0.260 198 P C -2.115 175.077 177.300 -0.180 0.000 1.185 198 P CA -0.718 62.144 63.100 -0.397 0.000 0.763 198 P CB 0.517 32.183 31.700 -0.057 0.000 0.776 199 P HA 0.081 nan 4.420 nan 0.000 0.234 199 P C 0.077 177.373 177.300 -0.007 0.000 1.175 199 P CA 0.941 63.882 63.100 -0.264 0.000 0.801 199 P CB 0.671 31.983 31.700 -0.646 0.000 0.891 200 A N -0.252 122.611 122.820 0.071 0.000 3.201 200 A HA 0.580 4.903 4.320 0.006 0.000 0.303 200 A C -0.577 177.103 177.584 0.160 0.000 1.173 200 A CA -0.771 51.361 52.037 0.158 0.000 0.621 200 A CB 0.451 19.585 19.000 0.223 0.000 1.468 200 A HN 0.022 nan 8.150 nan 0.000 0.632 201 R N 0.095 120.694 120.500 0.165 0.000 2.583 201 R HA 0.532 4.876 4.340 0.006 0.000 0.268 201 R C -0.715 175.657 176.300 0.121 0.000 1.101 201 R CA 0.472 56.652 56.100 0.134 0.000 1.180 201 R CB -0.016 30.369 30.300 0.141 0.000 1.128 201 R HN 0.715 nan 8.270 nan 0.000 0.568 202 E N 0.064 120.312 120.200 0.081 0.000 2.328 202 E HA -0.276 4.077 4.350 0.006 0.000 0.233 202 E C -0.554 176.074 176.600 0.046 0.000 1.219 202 E CA 0.779 57.204 56.400 0.041 0.000 0.717 202 E CB -1.302 28.416 29.700 0.029 0.000 1.210 202 E HN 0.537 nan 8.360 nan 0.000 0.381 203 H N 1.266 120.325 119.070 -0.018 0.000 2.764 203 H HA 0.215 4.775 4.556 0.007 0.000 0.341 203 H C 0.008 175.322 175.328 -0.025 0.000 1.072 203 H CA 0.417 56.473 56.048 0.013 0.000 1.444 203 H CB 0.621 30.426 29.762 0.071 0.000 1.458 203 H HN 0.058 nan 8.280 nan 0.000 0.572 204 K N 2.972 122.985 120.400 -0.645 0.000 2.270 204 K HA 0.434 4.757 4.320 0.006 0.000 0.255 204 K C -0.669 175.645 176.600 -0.477 0.000 0.936 204 K CA -0.955 55.091 56.287 -0.402 0.000 0.809 204 K CB 2.060 34.447 32.500 -0.189 0.000 1.131 204 K HN 0.674 nan 8.250 nan 0.000 0.427 205 A N 2.195 125.026 122.820 0.018 0.000 2.545 205 A HA 0.131 4.454 4.320 0.006 0.000 0.253 205 A C -0.284 177.368 177.584 0.113 0.000 1.074 205 A CA 0.528 52.613 52.037 0.080 0.000 0.760 205 A CB -0.277 18.779 19.000 0.094 0.000 1.005 205 A HN 0.585 nan 8.150 nan 0.000 0.506 206 T N 3.033 117.686 114.554 0.165 0.000 2.841 206 T HA 0.717 5.071 4.350 0.006 0.000 0.283 206 T C -0.546 174.347 174.700 0.321 0.000 1.000 206 T CA -0.080 62.114 62.100 0.157 0.000 0.977 206 T CB 0.838 69.749 68.868 0.073 0.000 0.979 206 T HN 0.833 nan 8.240 nan 0.000 0.446 207 F N -0.228 119.790 119.950 0.113 0.000 2.789 207 F HA 0.936 5.466 4.527 0.006 0.000 0.319 207 F C -1.309 174.583 175.800 0.154 0.000 1.168 207 F CA -1.816 56.261 58.000 0.128 0.000 0.934 207 F CB 0.707 39.752 39.000 0.075 0.000 1.375 207 F HN 0.706 nan 8.300 nan 0.000 0.480 208 A N 0.974 123.944 122.820 0.250 0.000 2.454 208 A HA 0.867 5.191 4.320 0.006 0.000 0.302 208 A C -1.898 175.709 177.584 0.039 0.000 1.079 208 A CA -0.918 51.112 52.037 -0.011 0.000 0.731 208 A CB 1.679 20.632 19.000 -0.078 0.000 1.299 208 A HN 0.833 nan 8.150 nan 0.000 0.413 209 L N 1.773 122.931 121.223 -0.110 0.000 2.349 209 L HA 0.510 4.853 4.340 0.006 0.000 0.278 209 L C -1.051 175.862 176.870 0.072 0.000 0.996 209 L CA -0.884 53.936 54.840 -0.033 0.000 0.825 209 L CB 1.817 43.737 42.059 -0.232 0.000 1.243 209 L HN 0.433 nan 8.230 nan 0.000 0.412 210 V N 1.831 121.836 119.914 0.152 0.000 2.370 210 V HA 0.171 4.294 4.120 0.006 0.000 0.283 210 V C 0.086 176.278 176.094 0.164 0.000 1.023 210 V CA -0.661 61.718 62.300 0.132 0.000 0.857 210 V CB 1.753 33.605 31.823 0.049 0.000 0.985 210 V HN 0.640 nan 8.190 nan 0.000 0.443 211 D N 3.945 124.385 120.400 0.067 0.000 2.412 211 D HA 0.118 4.762 4.640 0.006 0.000 0.257 211 D C 1.091 177.258 176.300 -0.222 0.000 1.217 211 D CA 0.413 54.210 54.000 -0.338 0.000 0.897 211 D CB 1.827 42.485 40.800 -0.237 0.000 1.132 211 D HN 0.681 nan 8.370 nan 0.000 0.493 212 A N 4.684 127.341 122.820 -0.271 0.000 2.125 212 A HA -0.142 4.182 4.320 0.006 0.000 0.219 212 A C 1.716 179.232 177.584 -0.113 0.000 1.156 212 A CA 1.074 53.023 52.037 -0.146 0.000 0.671 212 A CB 0.061 18.979 19.000 -0.137 0.000 0.794 212 A HN 0.625 nan 8.150 nan 0.000 0.459 213 E N -1.383 118.729 120.200 -0.146 0.000 2.330 213 E HA -0.034 4.320 4.350 0.006 0.000 0.200 213 E C 1.779 178.335 176.600 -0.072 0.000 0.922 213 E CA 1.375 57.717 56.400 -0.098 0.000 0.935 213 E CB -0.084 29.552 29.700 -0.108 0.000 0.917 213 E HN 0.723 nan 8.360 nan 0.000 0.491 214 T N -1.796 112.707 114.554 -0.085 0.000 3.023 214 T HA 0.232 4.585 4.350 0.006 0.000 0.253 214 T C 1.274 175.957 174.700 -0.029 0.000 1.038 214 T CA -0.245 61.825 62.100 -0.050 0.000 0.962 214 T CB 0.296 69.135 68.868 -0.049 0.000 1.018 214 T HN 0.099 nan 8.240 nan 0.000 0.521 215 L N -0.710 120.493 121.223 -0.034 0.000 4.884 215 L HA -0.182 4.161 4.340 0.006 0.000 0.430 215 L C 0.412 177.282 176.870 -0.001 0.000 1.087 215 L CA 0.513 55.349 54.840 -0.006 0.000 1.033 215 L CB -1.360 40.708 42.059 0.016 0.000 2.030 215 L HN 0.365 nan 8.230 nan 0.000 0.762 216 K N 1.143 121.540 120.400 -0.005 0.000 2.401 216 K HA 0.371 4.695 4.320 0.006 0.000 0.278 216 K C -0.349 176.254 176.600 0.005 0.000 1.018 216 K CA 0.149 56.439 56.287 0.005 0.000 0.981 216 K CB 0.900 33.412 32.500 0.020 0.000 0.933 216 K HN 0.039 nan 8.250 nan 0.000 0.477 217 V N 5.324 125.196 119.914 -0.070 0.000 2.435 217 V HA 0.342 4.465 4.120 0.006 0.000 0.290 217 V C -0.202 175.696 176.094 -0.326 0.000 1.030 217 V CA -0.683 61.491 62.300 -0.210 0.000 0.881 217 V CB 1.308 32.935 31.823 -0.326 0.000 0.983 217 V HN 0.784 nan 8.190 nan 0.000 0.445 218 K N 4.435 124.638 120.400 -0.328 0.000 2.292 218 K HA 0.599 4.923 4.320 0.006 0.000 0.257 218 K C -1.498 174.820 176.600 -0.472 0.000 0.940 218 K CA -0.505 55.593 56.287 -0.316 0.000 0.811 218 K CB 1.202 33.620 32.500 -0.136 0.000 1.120 218 K HN 0.449 nan 8.250 nan 0.000 0.428 219 F N 4.475 124.349 119.950 -0.127 0.000 2.404 219 F HA 0.436 4.967 4.527 0.006 0.000 0.339 219 F C 0.209 175.821 175.800 -0.314 0.000 1.105 219 F CA -0.985 56.895 58.000 -0.199 0.000 1.087 219 F CB 1.096 40.028 39.000 -0.113 0.000 1.143 219 F HN 0.181 nan 8.300 nan 0.000 0.491 220 I N 2.334 122.687 120.570 -0.362 0.000 2.509 220 I HA 0.354 4.527 4.170 0.006 0.000 0.293 220 I C -0.602 175.265 176.117 -0.417 0.000 1.020 220 I CA -0.942 60.036 61.300 -0.536 0.000 1.088 220 I CB 1.784 39.161 38.000 -1.039 0.000 1.267 220 I HN 0.638 nan 8.210 nan 0.000 0.430 221 E N 4.448 124.526 120.200 -0.203 0.000 2.210 221 E HA 0.677 5.031 4.350 0.006 0.000 0.266 221 E C -1.352 175.227 176.600 -0.035 0.000 0.883 221 E CA -0.649 55.696 56.400 -0.093 0.000 0.761 221 E CB 3.092 32.748 29.700 -0.073 0.000 1.156 221 E HN 0.293 nan 8.360 nan 0.000 0.412 222 V N 2.300 122.233 119.914 0.032 0.000 2.709 222 V HA 0.251 4.375 4.120 0.006 0.000 0.308 222 V C -0.119 176.014 176.094 0.065 0.000 1.062 222 V CA -1.004 61.333 62.300 0.061 0.000 0.901 222 V CB 1.950 33.852 31.823 0.132 0.000 1.003 222 V HN 0.642 nan 8.190 nan 0.000 0.425 223 E N 2.529 122.741 120.200 0.020 0.000 2.373 223 E HA 0.505 4.858 4.350 0.006 0.000 0.263 223 E C -1.454 175.183 176.600 0.062 0.000 1.073 223 E CA -0.197 56.184 56.400 -0.031 0.000 0.894 223 E CB 1.402 31.061 29.700 -0.070 0.000 1.008 223 E HN 0.724 nan 8.360 nan 0.000 0.420 224 Y N -1.440 118.816 120.300 -0.074 0.000 2.597 224 Y HA 0.343 4.897 4.550 0.005 0.000 0.340 224 Y C -0.962 174.896 175.900 -0.071 0.000 1.097 224 Y CA -1.642 56.404 58.100 -0.089 0.000 1.037 224 Y CB 0.866 39.254 38.460 -0.120 0.000 1.305 224 Y HN 0.239 nan 8.280 nan 0.000 0.463 225 D N 1.946 122.391 120.400 0.075 0.000 2.338 225 D HA 0.201 4.845 4.640 0.006 0.000 0.255 225 D C 0.242 176.575 176.300 0.055 0.000 1.237 225 D CA -0.012 53.999 54.000 0.017 0.000 0.883 225 D CB 1.183 42.000 40.800 0.027 0.000 1.087 225 D HN 0.685 nan 8.370 nan 0.000 0.485 226 K N 2.959 123.344 120.400 -0.025 0.000 2.243 226 K HA -0.085 4.238 4.320 0.006 0.000 0.201 226 K C 1.548 178.184 176.600 0.060 0.000 1.051 226 K CA 0.349 56.619 56.287 -0.028 0.000 0.970 226 K CB 0.264 32.673 32.500 -0.151 0.000 0.755 226 K HN 0.145 nan 8.250 nan 0.000 0.465 227 K N 2.318 122.791 120.400 0.122 0.000 2.057 227 K HA -0.145 4.178 4.320 0.006 0.000 0.207 227 K C 1.876 178.549 176.600 0.122 0.000 1.049 227 K CA 1.272 57.648 56.287 0.149 0.000 0.931 227 K CB -0.326 32.240 32.500 0.110 0.000 0.714 227 K HN 0.260 nan 8.250 nan 0.000 0.440 228 I N -2.202 118.434 120.570 0.109 0.000 2.394 228 I HA -0.108 4.065 4.170 0.006 0.000 0.251 228 I C 1.890 178.119 176.117 0.187 0.000 1.136 228 I CA 1.286 62.666 61.300 0.132 0.000 1.425 228 I CB -0.287 37.786 38.000 0.122 0.000 1.079 228 I HN -0.006 nan 8.210 nan 0.000 0.425 229 I N 1.166 121.844 120.570 0.180 0.000 2.252 229 I HA -0.210 3.964 4.170 0.006 0.000 0.245 229 I C 2.742 178.952 176.117 0.156 0.000 1.102 229 I CA 1.580 63.020 61.300 0.234 0.000 1.385 229 I CB -0.504 37.572 38.000 0.126 0.000 1.064 229 I HN 0.383 nan 8.210 nan 0.000 0.414 230 E N 1.280 121.548 120.200 0.113 0.000 2.038 230 E HA -0.281 4.072 4.350 0.006 0.000 0.195 230 E C 1.669 178.328 176.600 0.100 0.000 1.000 230 E CA 1.819 58.291 56.400 0.120 0.000 0.803 230 E CB 0.062 29.876 29.700 0.190 0.000 0.750 230 E HN 0.377 nan 8.360 nan 0.000 0.448 231 D N -0.209 120.252 120.400 0.101 0.000 2.149 231 D HA -0.178 4.466 4.640 0.006 0.000 0.198 231 D C 2.051 178.381 176.300 0.050 0.000 0.990 231 D CA 0.935 54.980 54.000 0.075 0.000 0.839 231 D CB -0.213 40.635 40.800 0.081 0.000 0.948 231 D HN 0.030 nan 8.370 nan 0.000 0.460 232 R N 0.626 121.159 120.500 0.055 0.000 2.090 232 R HA 0.076 4.420 4.340 0.006 0.000 0.228 232 R C 2.171 178.422 176.300 -0.083 0.000 1.110 232 R CA 0.637 56.721 56.100 -0.027 0.000 0.973 232 R CB -0.613 29.628 30.300 -0.098 0.000 0.869 232 R HN 0.189 nan 8.270 nan 0.000 0.440 233 I N 0.448 120.994 120.570 -0.040 0.000 2.179 233 I HA -0.298 3.876 4.170 0.006 0.000 0.242 233 I C 2.046 178.121 176.117 -0.070 0.000 1.088 233 I CA 1.551 62.806 61.300 -0.075 0.000 1.357 233 I CB -0.245 37.754 38.000 -0.002 0.000 1.051 233 I HN 0.167 nan 8.210 nan 0.000 0.409 234 K N 0.426 120.814 120.400 -0.019 0.000 2.025 234 K HA -0.190 4.134 4.320 0.006 0.000 0.207 234 K C 2.132 178.720 176.600 -0.019 0.000 1.049 234 K CA 1.235 57.516 56.287 -0.010 0.000 0.933 234 K CB -0.362 32.148 32.500 0.017 0.000 0.714 234 K HN 0.126 nan 8.250 nan 0.000 0.438 235 L N 1.817 123.030 121.223 -0.016 0.000 2.079 235 L HA -0.179 4.165 4.340 0.006 0.000 0.210 235 L C 1.592 178.450 176.870 -0.020 0.000 1.081 235 L CA 1.810 56.644 54.840 -0.010 0.000 0.752 235 L CB -0.101 41.956 42.059 -0.004 0.000 0.896 235 L HN 0.111 nan 8.230 nan 0.000 0.433 236 E N 0.125 120.289 120.200 -0.059 0.000 2.489 236 E HA -0.051 4.302 4.350 0.006 0.000 0.193 236 E C 0.322 176.878 176.600 -0.074 0.000 1.057 236 E CA 0.089 56.450 56.400 -0.065 0.000 0.866 236 E CB 0.052 29.626 29.700 -0.210 0.000 0.916 236 E HN 0.453 nan 8.360 nan 0.000 0.500 237 K N 0.340 120.705 120.400 -0.060 0.000 3.071 237 K HA -0.189 4.134 4.320 0.006 0.000 0.265 237 K C -0.085 176.471 176.600 -0.073 0.000 1.060 237 K CA 0.206 56.465 56.287 -0.046 0.000 0.767 237 K CB -1.778 30.712 32.500 -0.018 0.000 1.241 237 K HN 0.143 nan 8.250 nan 0.000 0.486 238 L N 0.392 121.541 121.223 -0.123 0.000 2.456 238 L HA 0.313 4.656 4.340 0.006 0.000 0.257 238 L C -1.581 175.238 176.870 -0.084 0.000 1.162 238 L CA -2.230 52.522 54.840 -0.146 0.000 0.808 238 L CB 0.207 42.113 42.059 -0.254 0.000 1.136 238 L HN -0.138 nan 8.230 nan 0.000 0.466 239 P HA -0.071 nan 4.420 nan 0.000 0.265 239 P C 0.159 177.442 177.300 -0.027 0.000 1.187 239 P CA 0.084 63.166 63.100 -0.031 0.000 0.766 239 P CB 0.562 32.261 31.700 -0.002 0.000 0.820 240 E N 2.307 122.502 120.200 -0.008 0.000 2.160 240 E HA -0.264 4.089 4.350 0.006 0.000 0.195 240 E C 1.612 178.215 176.600 0.006 0.000 0.991 240 E CA 1.399 57.806 56.400 0.012 0.000 0.810 240 E CB -0.349 29.363 29.700 0.021 0.000 0.742 240 E HN 0.423 nan 8.360 nan 0.000 0.466 241 E N -0.360 119.822 120.200 -0.030 0.000 2.171 241 E HA -0.149 4.204 4.350 0.006 0.000 0.197 241 E C 1.768 178.286 176.600 -0.136 0.000 0.997 241 E CA 1.364 57.706 56.400 -0.095 0.000 0.810 241 E CB -0.242 29.353 29.700 -0.174 0.000 0.738 241 E HN 0.236 nan 8.360 nan 0.000 0.467 242 V N 0.561 120.404 119.914 -0.118 0.000 2.515 242 V HA -0.197 3.927 4.120 0.006 0.000 0.250 242 V C 2.293 178.388 176.094 0.003 0.000 1.058 242 V CA 1.604 63.819 62.300 -0.141 0.000 1.064 242 V CB -0.432 31.282 31.823 -0.180 0.000 0.675 242 V HN 0.317 nan 8.190 nan 0.000 0.461 243 I N -0.591 120.010 120.570 0.051 0.000 2.353 243 I HA -0.113 4.060 4.170 0.006 0.000 0.248 243 I C 2.499 178.725 176.117 0.182 0.000 1.119 243 I CA 0.952 62.325 61.300 0.123 0.000 1.417 243 I CB -0.349 37.748 38.000 0.161 0.000 1.078 243 I HN 0.197 nan 8.210 nan 0.000 0.421 244 K N 0.990 121.494 120.400 0.174 0.000 2.097 244 K HA -0.035 4.288 4.320 0.006 0.000 0.205 244 K C 2.008 178.753 176.600 0.241 0.000 1.050 244 K CA 1.366 57.819 56.287 0.276 0.000 0.938 244 K CB -0.426 32.187 32.500 0.188 0.000 0.718 244 K HN 0.355 nan 8.250 nan 0.000 0.442 245 I N 0.896 121.549 120.570 0.138 0.000 2.226 245 I HA -0.266 3.907 4.170 0.006 0.000 0.245 245 I C 2.307 178.554 176.117 0.216 0.000 1.100 245 I CA 0.531 61.935 61.300 0.173 0.000 1.374 245 I CB -0.280 37.791 38.000 0.118 0.000 1.057 245 I HN 0.009 nan 8.210 nan 0.000 0.413 246 L N 0.340 121.678 121.223 0.191 0.000 2.043 246 L HA -0.266 4.078 4.340 0.006 0.000 0.212 246 L C 2.112 178.857 176.870 -0.209 0.000 1.075 246 L CA 2.221 57.073 54.840 0.019 0.000 0.752 246 L CB -0.704 41.244 42.059 -0.185 0.000 0.891 246 L HN 0.192 nan 8.230 nan 0.000 0.432 247 Y N -2.343 117.938 120.300 -0.031 0.000 2.509 247 Y HA 0.118 4.672 4.550 0.006 0.000 0.270 247 Y C 2.036 177.651 175.900 -0.476 0.000 1.103 247 Y CA 0.640 58.568 58.100 -0.287 0.000 1.278 247 Y CB 0.003 38.188 38.460 -0.459 0.000 1.087 247 Y HN 0.287 nan 8.280 nan 0.000 0.542 248 H N -1.346 117.855 119.070 0.220 0.000 3.058 248 H HA 0.436 4.995 4.556 0.006 0.000 0.266 248 H C 1.150 176.554 175.328 0.127 0.000 1.135 248 H CA 0.629 56.769 56.048 0.154 0.000 1.174 248 H CB 0.796 30.634 29.762 0.126 0.000 1.581 248 H HN 0.250 nan 8.280 nan 0.000 0.553 249 G N 0.092 109.013 108.800 0.203 0.000 2.781 249 G HA2 0.106 4.069 3.960 0.006 0.000 0.683 249 G HA3 0.106 4.069 3.960 0.006 0.000 0.683 249 G C -0.076 174.927 174.900 0.171 0.000 1.390 249 G CA -0.345 44.852 45.100 0.162 0.000 0.850 249 G HN 0.676 nan 8.290 nan 0.000 0.557 250 G N -0.425 108.466 108.800 0.152 0.000 2.623 250 G HA2 0.865 4.828 3.960 0.006 0.000 0.290 250 G HA3 0.865 4.828 3.960 0.006 0.000 0.290 250 G C -0.639 174.299 174.900 0.064 0.000 1.437 250 G CA 0.109 45.309 45.100 0.168 0.000 0.798 250 G HN 1.252 nan 8.290 nan 0.000 0.488 251 K N -0.166 120.300 120.400 0.110 0.000 2.123 251 K HA 0.788 5.112 4.320 0.006 0.000 0.259 251 K C 0.396 177.104 176.600 0.181 0.000 0.960 251 K CA -0.226 56.082 56.287 0.035 0.000 0.872 251 K CB 2.203 34.745 32.500 0.071 0.000 1.079 251 K HN 0.745 nan 8.250 nan 0.000 0.440 252 A N 0.000 122.859 122.820 0.065 0.000 2.254 252 A HA 0.000 4.324 4.320 0.006 0.000 0.244 252 A CA 0.000 52.232 52.037 0.325 0.000 0.836 252 A CB 0.000 19.087 19.000 0.145 0.000 0.831 252 A HN 0.000 nan 8.150 nan 0.000 0.486