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 3a11_1_B DATA FIRST_RESID -3 DATA SEQUENCE EGRHMAVVKE VLEIAEKIKN MEIRGAGKIA RSAAYALQLQ AEKSKATNVD DATA SEQUENCE EFWKEMKQAA KILFETRPTA VSLPNALRYV MHRGKIAYSS GADLEQLRFV DATA SEQUENCE IINAAKEFIH NSEKALERIG EFGAKRIEDG DVIMTHCHSK AAISVMKTAW DATA SEQUENCE EQGKDIKVIV TETRPKWQGK ITAKELASYG IPVIYVVDSA ARHYMKMTDK DATA SEQUENCE VVMGADSITV NGAVINKIGT ALIALTAKEH RVWTMIAAET YKFHPETMLG DATA SEQUENCE QXXXXEMRDP TEVIPEDELK TWPKNIEVWN PAFDVTPPEY VDVIITERGI DATA SEQUENCE IPPYAAIDIL REEFGWALKY TEPWED 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 E HA 0.000 nan 4.350 nan 0.000 0.291 -3 E C 0.000 176.627 176.600 0.045 0.000 1.382 -3 E CA 0.000 56.419 56.400 0.031 0.000 0.976 -3 E CB 0.000 29.716 29.700 0.026 0.000 0.812 -2 G N 3.377 112.220 108.800 0.072 0.000 2.350 -2 G HA2 -0.322 3.638 3.960 0.001 0.000 0.298 -2 G HA3 -0.322 3.638 3.960 0.001 0.000 0.298 -2 G C -0.138 174.845 174.900 0.139 0.000 1.037 -2 G CA 1.151 46.333 45.100 0.136 0.000 1.074 -2 G HN 0.235 nan 8.290 nan 0.000 0.511 -1 R N 0.468 121.017 120.500 0.082 0.000 2.308 -1 R HA 0.627 4.968 4.340 0.001 0.000 0.305 -1 R C 0.415 176.754 176.300 0.066 0.000 1.053 -1 R CA -0.086 56.008 56.100 -0.010 0.000 0.957 -1 R CB 0.506 30.803 30.300 -0.004 0.000 1.022 -1 R HN 0.891 nan 8.270 nan 0.000 0.461 0 H N 1.248 120.327 119.070 0.015 0.000 2.969 0 H HA 0.166 4.723 4.556 0.001 0.000 0.304 0 H C -1.505 173.827 175.328 0.008 0.000 1.400 0 H CA -0.975 55.081 56.048 0.014 0.000 1.182 0 H CB 0.531 30.307 29.762 0.022 0.000 1.865 0 H HN 0.549 nan 8.280 nan 0.000 0.512 1 M N 2.028 121.719 119.600 0.151 0.000 2.185 1 M HA 0.525 5.005 4.480 0.001 0.000 0.357 1 M C 0.975 177.381 176.300 0.178 0.000 1.260 1 M CA 0.219 55.572 55.300 0.087 0.000 1.124 1 M CB 1.091 33.722 32.600 0.052 0.000 1.600 1 M HN 0.919 nan 8.290 nan 0.000 0.467 2 A N 5.108 127.986 122.820 0.097 0.000 1.842 2 A HA -0.031 4.290 4.320 0.001 0.000 0.217 2 A C 0.618 178.225 177.584 0.038 0.000 1.206 2 A CA 1.386 53.479 52.037 0.094 0.000 0.630 2 A CB -0.668 18.342 19.000 0.017 0.000 0.839 2 A HN 0.634 nan 8.150 nan 0.000 0.447 3 V N 0.699 120.608 119.914 -0.007 0.000 2.465 3 V HA 0.323 4.444 4.120 0.001 0.000 0.279 3 V C 0.098 176.177 176.094 -0.025 0.000 1.045 3 V CA -0.687 61.588 62.300 -0.042 0.000 0.938 3 V CB 1.293 33.078 31.823 -0.065 0.000 0.986 3 V HN 0.282 nan 8.190 nan 0.000 0.467 4 V N 5.904 125.796 119.914 -0.036 0.000 2.811 4 V HA 0.058 4.179 4.120 0.001 0.000 0.302 4 V C 1.572 177.644 176.094 -0.037 0.000 1.063 4 V CA -0.295 61.988 62.300 -0.028 0.000 1.088 4 V CB 0.730 32.530 31.823 -0.038 0.000 0.982 4 V HN 1.039 nan 8.190 nan 0.000 0.485 5 K N 3.186 123.571 120.400 -0.025 0.000 2.127 5 K HA -0.226 4.094 4.320 0.001 0.000 0.208 5 K C 1.453 178.031 176.600 -0.036 0.000 1.047 5 K CA 1.917 58.189 56.287 -0.025 0.000 0.927 5 K CB -0.241 32.251 32.500 -0.015 0.000 0.716 5 K HN 0.751 nan 8.250 nan 0.000 0.450 6 E N 1.551 121.723 120.200 -0.048 0.000 2.118 6 E HA -0.151 4.200 4.350 0.001 0.000 0.195 6 E C 2.320 178.877 176.600 -0.072 0.000 0.992 6 E CA 1.279 57.642 56.400 -0.063 0.000 0.804 6 E CB -0.706 28.934 29.700 -0.099 0.000 0.741 6 E HN 0.235 nan 8.360 nan 0.000 0.458 7 V N 2.000 121.864 119.914 -0.083 0.000 2.358 7 V HA -0.218 3.903 4.120 0.001 0.000 0.246 7 V C 2.548 178.600 176.094 -0.070 0.000 1.047 7 V CA 1.417 63.664 62.300 -0.089 0.000 1.035 7 V CB -0.546 31.217 31.823 -0.101 0.000 0.658 7 V HN 0.183 nan 8.190 nan 0.000 0.452 8 L N -0.261 120.927 121.223 -0.058 0.000 2.201 8 L HA -0.138 4.202 4.340 0.001 0.000 0.212 8 L C 2.505 179.353 176.870 -0.037 0.000 1.105 8 L CA 1.603 56.414 54.840 -0.047 0.000 0.775 8 L CB -0.554 41.481 42.059 -0.039 0.000 0.913 8 L HN 0.436 nan 8.230 nan 0.000 0.440 9 E N 1.101 121.282 120.200 -0.032 0.000 2.046 9 E HA -0.175 4.176 4.350 0.001 0.000 0.190 9 E C 2.359 178.950 176.600 -0.016 0.000 0.982 9 E CA 0.931 57.319 56.400 -0.020 0.000 0.800 9 E CB 0.067 29.759 29.700 -0.015 0.000 0.756 9 E HN 0.446 nan 8.360 nan 0.000 0.449 10 I N 1.102 121.660 120.570 -0.020 0.000 2.226 10 I HA -0.239 3.931 4.170 0.001 0.000 0.245 10 I C 2.579 178.684 176.117 -0.019 0.000 1.100 10 I CA 0.994 62.289 61.300 -0.008 0.000 1.374 10 I CB -0.276 37.720 38.000 -0.007 0.000 1.057 10 I HN 0.168 nan 8.210 nan 0.000 0.413 11 A N 0.207 123.004 122.820 -0.037 0.000 1.933 11 A HA -0.205 4.116 4.320 0.001 0.000 0.218 11 A C 2.246 179.809 177.584 -0.035 0.000 1.175 11 A CA 1.452 53.462 52.037 -0.045 0.000 0.628 11 A CB -0.413 18.550 19.000 -0.061 0.000 0.814 11 A HN 0.339 nan 8.150 nan 0.000 0.444 12 E N 0.372 120.555 120.200 -0.029 0.000 2.023 12 E HA -0.196 4.154 4.350 0.001 0.000 0.196 12 E C 1.975 178.565 176.600 -0.016 0.000 1.003 12 E CA 1.503 57.890 56.400 -0.023 0.000 0.809 12 E CB -0.357 29.332 29.700 -0.018 0.000 0.755 12 E HN 0.665 nan 8.360 nan 0.000 0.449 13 K N 0.277 120.671 120.400 -0.010 0.000 2.152 13 K HA -0.098 4.223 4.320 0.001 0.000 0.206 13 K C 2.270 178.867 176.600 -0.004 0.000 1.048 13 K CA 0.945 57.230 56.287 -0.003 0.000 0.933 13 K CB -0.159 32.344 32.500 0.005 0.000 0.721 13 K HN 0.157 nan 8.250 nan 0.000 0.447 14 I N 0.940 121.504 120.570 -0.010 0.000 2.500 14 I HA -0.205 3.965 4.170 0.001 0.000 0.252 14 I C 2.533 178.640 176.117 -0.017 0.000 1.142 14 I CA 0.902 62.196 61.300 -0.011 0.000 1.451 14 I CB -0.076 37.913 38.000 -0.018 0.000 1.093 14 I HN 0.118 nan 8.210 nan 0.000 0.430 15 K N 1.062 121.448 120.400 -0.023 0.000 2.062 15 K HA -0.117 4.203 4.320 0.001 0.000 0.205 15 K C 1.530 178.118 176.600 -0.020 0.000 1.051 15 K CA 1.280 57.550 56.287 -0.027 0.000 0.941 15 K CB 0.080 32.560 32.500 -0.033 0.000 0.719 15 K HN 0.228 nan 8.250 nan 0.000 0.440 16 N N 0.504 119.195 118.700 -0.015 0.000 2.461 16 N HA -0.048 4.692 4.740 0.001 0.000 0.188 16 N C 0.378 175.884 175.510 -0.007 0.000 1.134 16 N CA 0.631 53.675 53.050 -0.011 0.000 0.878 16 N CB 0.236 38.718 38.487 -0.009 0.000 0.972 16 N HN 0.214 nan 8.380 nan 0.000 0.456 17 M N -0.548 119.049 119.600 -0.005 0.000 2.943 17 M HA -0.251 4.230 4.480 0.001 0.000 0.198 17 M C 0.577 176.880 176.300 0.004 0.000 0.606 17 M CA 0.691 55.991 55.300 0.000 0.000 0.744 17 M CB -1.143 31.457 32.600 0.001 0.000 2.671 17 M HN 0.118 nan 8.290 nan 0.000 0.342 18 E N -0.015 120.187 120.200 0.003 0.000 2.265 18 E HA -0.008 4.343 4.350 0.001 0.000 0.196 18 E C 0.158 176.765 176.600 0.010 0.000 0.996 18 E CA 0.866 57.269 56.400 0.006 0.000 0.832 18 E CB 0.126 29.829 29.700 0.005 0.000 0.756 18 E HN 0.619 nan 8.360 nan 0.000 0.491 19 I N 1.109 121.685 120.570 0.011 0.000 2.378 19 I HA 0.319 4.489 4.170 0.001 0.000 0.291 19 I C -0.087 176.040 176.117 0.017 0.000 0.992 19 I CA -0.449 60.861 61.300 0.015 0.000 1.154 19 I CB 1.488 39.498 38.000 0.016 0.000 1.315 19 I HN -0.149 nan 8.210 nan 0.000 0.448 20 R N 3.441 123.954 120.500 0.023 0.000 2.808 20 R HA 0.790 5.131 4.340 0.001 0.000 0.272 20 R C -0.834 175.490 176.300 0.039 0.000 0.995 20 R CA -0.977 55.141 56.100 0.030 0.000 0.917 20 R CB 2.436 32.753 30.300 0.030 0.000 1.217 20 R HN 0.860 nan 8.270 nan 0.000 0.471 21 G N -0.058 108.771 108.800 0.049 0.000 2.906 21 G HA2 0.057 4.017 3.960 0.001 0.000 0.686 21 G HA3 0.057 4.017 3.960 0.001 0.000 0.686 21 G C 0.325 175.271 174.900 0.077 0.000 1.170 21 G CA -0.313 44.826 45.100 0.064 0.000 0.775 21 G HN 0.717 nan 8.290 nan 0.000 0.630 22 A N 1.020 123.906 122.820 0.109 0.000 1.917 22 A HA 0.171 4.491 4.320 0.001 0.000 0.219 22 A C 2.808 180.494 177.584 0.170 0.000 1.182 22 A CA 3.036 55.172 52.037 0.165 0.000 0.633 22 A CB -0.851 18.286 19.000 0.229 0.000 0.819 22 A HN 2.356 nan 8.150 nan 0.000 0.448 23 G N -0.593 108.314 108.800 0.180 0.000 2.414 23 G HA2 -0.193 3.768 3.960 0.001 0.000 0.215 23 G HA3 -0.193 3.768 3.960 0.001 0.000 0.215 23 G C 1.679 176.578 174.900 -0.001 0.000 1.188 23 G CA 1.006 46.163 45.100 0.096 0.000 0.783 23 G HN 0.571 nan 8.290 nan 0.000 0.537 24 K N -0.012 120.404 120.400 0.027 0.000 2.063 24 K HA 0.015 4.335 4.320 0.001 0.000 0.208 24 K C 2.449 179.058 176.600 0.014 0.000 1.048 24 K CA 1.020 57.317 56.287 0.016 0.000 0.928 24 K CB -0.262 32.252 32.500 0.023 0.000 0.713 24 K HN 0.325 nan 8.250 nan 0.000 0.442 25 I N 1.052 121.632 120.570 0.016 0.000 2.142 25 I HA -0.280 3.891 4.170 0.001 0.000 0.240 25 I C 2.577 178.690 176.117 -0.005 0.000 1.078 25 I CA 1.206 62.512 61.300 0.010 0.000 1.343 25 I CB -0.499 37.511 38.000 0.017 0.000 1.046 25 I HN 0.154 nan 8.210 nan 0.000 0.405 26 A N 0.569 123.372 122.820 -0.029 0.000 1.940 26 A HA -0.247 4.073 4.320 0.001 0.000 0.219 26 A C 2.372 180.011 177.584 0.091 0.000 1.176 26 A CA 1.794 53.807 52.037 -0.040 0.000 0.631 26 A CB -0.595 18.279 19.000 -0.209 0.000 0.814 26 A HN 0.294 nan 8.150 nan 0.000 0.446 27 R N -0.431 120.114 120.500 0.075 0.000 2.075 27 R HA -0.046 4.295 4.340 0.001 0.000 0.232 27 R C 2.527 178.892 176.300 0.108 0.000 1.126 27 R CA 1.637 57.804 56.100 0.113 0.000 0.963 27 R CB -0.250 30.061 30.300 0.019 0.000 0.858 27 R HN 0.511 nan 8.270 nan 0.000 0.435 28 S N 0.075 115.819 115.700 0.073 0.000 2.383 28 S HA -0.101 4.370 4.470 0.001 0.000 0.227 28 S C 1.921 176.567 174.600 0.076 0.000 1.026 28 S CA 1.076 59.338 58.200 0.103 0.000 0.981 28 S CB -0.126 63.111 63.200 0.063 0.000 0.818 28 S HN 0.503 nan 8.310 nan 0.000 0.472 29 A N 1.636 124.459 122.820 0.006 0.000 1.898 29 A HA 0.168 4.488 4.320 0.001 0.000 0.216 29 A C 2.356 179.900 177.584 -0.067 0.000 1.181 29 A CA 1.594 53.596 52.037 -0.058 0.000 0.620 29 A CB -1.067 17.867 19.000 -0.109 0.000 0.819 29 A HN 0.501 nan 8.150 nan 0.000 0.442 30 A N -1.566 121.217 122.820 -0.062 0.000 1.902 30 A HA -0.119 4.201 4.320 0.001 0.000 0.217 30 A C 2.150 179.795 177.584 0.102 0.000 1.181 30 A CA 1.702 53.713 52.037 -0.044 0.000 0.623 30 A CB -0.792 18.193 19.000 -0.025 0.000 0.818 30 A HN 0.665 nan 8.150 nan 0.000 0.443 31 Y N 0.747 121.049 120.300 0.002 0.000 2.224 31 Y HA -0.058 4.493 4.550 0.001 0.000 0.289 31 Y C 2.638 178.536 175.900 -0.004 0.000 1.146 31 Y CA 0.687 58.796 58.100 0.014 0.000 1.182 31 Y CB -0.746 37.726 38.460 0.019 0.000 0.983 31 Y HN 0.321 nan 8.280 nan 0.000 0.524 32 A N 0.346 123.127 122.820 -0.065 0.000 1.865 32 A HA -0.182 4.139 4.320 0.001 0.000 0.217 32 A C 2.358 179.852 177.584 -0.150 0.000 1.191 32 A CA 1.918 53.858 52.037 -0.161 0.000 0.623 32 A CB -1.210 17.727 19.000 -0.104 0.000 0.826 32 A HN 0.498 nan 8.150 nan 0.000 0.444 33 L N -0.767 120.397 121.223 -0.099 0.000 2.127 33 L HA -0.252 4.089 4.340 0.001 0.000 0.211 33 L C 2.880 179.730 176.870 -0.034 0.000 1.089 33 L CA 1.758 56.551 54.840 -0.078 0.000 0.757 33 L CB -0.574 41.451 42.059 -0.057 0.000 0.899 33 L HN 0.629 nan 8.230 nan 0.000 0.434 34 Q N 0.550 120.335 119.800 -0.026 0.000 2.016 34 Q HA -0.186 4.155 4.340 0.001 0.000 0.200 34 Q C 2.432 178.397 176.000 -0.059 0.000 0.978 34 Q CA 1.359 57.167 55.803 0.008 0.000 0.833 34 Q CB 0.010 28.799 28.738 0.085 0.000 0.895 34 Q HN 0.505 nan 8.270 nan 0.000 0.427 35 L N 0.624 121.719 121.223 -0.213 0.000 2.042 35 L HA -0.238 4.102 4.340 0.001 0.000 0.210 35 L C 2.717 179.532 176.870 -0.092 0.000 1.076 35 L CA 1.446 56.158 54.840 -0.212 0.000 0.749 35 L CB -0.557 41.285 42.059 -0.362 0.000 0.893 35 L HN 0.353 nan 8.230 nan 0.000 0.432 36 Q N 0.555 120.303 119.800 -0.086 0.000 2.061 36 Q HA -0.206 4.135 4.340 0.001 0.000 0.204 36 Q C 2.152 178.188 176.000 0.059 0.000 0.984 36 Q CA 2.376 58.151 55.803 -0.048 0.000 0.846 36 Q CB -0.326 28.350 28.738 -0.103 0.000 0.902 36 Q HN 0.426 nan 8.270 nan 0.000 0.421 37 A N 0.132 123.022 122.820 0.115 0.000 1.969 37 A HA -0.157 4.164 4.320 0.001 0.000 0.218 37 A C 1.831 179.543 177.584 0.213 0.000 1.169 37 A CA 1.540 53.778 52.037 0.335 0.000 0.635 37 A CB -0.450 18.747 19.000 0.328 0.000 0.810 37 A HN 0.578 nan 8.150 nan 0.000 0.445 38 E N -0.500 119.757 120.200 0.096 0.000 2.230 38 E HA -0.042 4.309 4.350 0.001 0.000 0.192 38 E C 1.094 177.717 176.600 0.039 0.000 0.987 38 E CA 0.798 57.230 56.400 0.055 0.000 0.841 38 E CB 0.022 29.737 29.700 0.026 0.000 0.783 38 E HN 0.554 nan 8.360 nan 0.000 0.481 39 K N 0.581 121.002 120.400 0.035 0.000 2.402 39 K HA 0.157 4.478 4.320 0.001 0.000 0.204 39 K C 0.374 176.984 176.600 0.016 0.000 1.056 39 K CA -0.137 56.159 56.287 0.015 0.000 1.069 39 K CB 1.119 33.615 32.500 -0.007 0.000 0.888 39 K HN -0.151 nan 8.250 nan 0.000 0.546 40 S N 1.400 117.142 115.700 0.070 0.000 2.558 40 S HA -0.004 4.466 4.470 0.001 0.000 0.293 40 S C 0.674 175.236 174.600 -0.064 0.000 1.292 40 S CA 0.213 58.449 58.200 0.059 0.000 1.063 40 S CB 0.493 63.890 63.200 0.328 0.000 0.831 40 S HN 0.093 nan 8.310 nan 0.000 0.499 41 K N 3.031 123.263 120.400 -0.281 0.000 2.437 41 K HA 0.418 4.738 4.320 0.001 0.000 0.205 41 K C 0.461 176.732 176.600 -0.548 0.000 1.026 41 K CA 0.066 56.119 56.287 -0.391 0.000 1.153 41 K CB 0.162 32.440 32.500 -0.371 0.000 0.863 41 K HN 0.651 nan 8.250 nan 0.000 0.502 42 A N 0.056 122.672 122.820 -0.339 0.000 2.406 42 A HA 0.166 4.487 4.320 0.001 0.000 0.243 42 A C 0.996 178.590 177.584 0.017 0.000 1.082 42 A CA 0.474 52.471 52.037 -0.067 0.000 0.786 42 A CB 0.150 19.249 19.000 0.166 0.000 1.029 42 A HN 0.394 nan 8.150 nan 0.000 0.495 43 T N -1.924 112.683 114.554 0.089 0.000 3.043 43 T HA 0.233 4.583 4.350 0.001 0.000 0.272 43 T C -0.066 174.677 174.700 0.071 0.000 0.990 43 T CA 0.051 62.190 62.100 0.065 0.000 0.897 43 T CB -0.497 68.416 68.868 0.075 0.000 1.111 43 T HN 0.880 nan 8.240 nan 0.000 0.529 44 N N 0.070 118.835 118.700 0.109 0.000 2.371 44 N HA 0.178 4.918 4.740 0.001 0.000 0.280 44 N C 0.608 176.231 175.510 0.189 0.000 1.084 44 N CA -0.623 52.499 53.050 0.119 0.000 0.892 44 N CB 1.880 40.439 38.487 0.119 0.000 1.653 44 N HN -0.129 nan 8.380 nan 0.000 0.480 45 V N 1.136 121.162 119.914 0.187 0.000 2.363 45 V HA -0.323 3.797 4.120 0.001 0.000 0.254 45 V C 1.327 177.695 176.094 0.456 0.000 1.074 45 V CA 2.480 64.965 62.300 0.308 0.000 1.069 45 V CB -0.400 31.577 31.823 0.258 0.000 0.659 45 V HN 0.692 nan 8.190 nan 0.000 0.455 46 D N -0.677 119.951 120.400 0.379 0.000 2.097 46 D HA -0.213 4.428 4.640 0.001 0.000 0.197 46 D C 2.051 178.511 176.300 0.268 0.000 0.984 46 D CA 1.786 56.013 54.000 0.378 0.000 0.826 46 D CB -0.174 40.800 40.800 0.290 0.000 0.973 46 D HN 0.760 nan 8.370 nan 0.000 0.460 47 E N 0.033 120.372 120.200 0.232 0.000 2.072 47 E HA -0.182 4.169 4.350 0.001 0.000 0.191 47 E C 2.080 178.791 176.600 0.184 0.000 0.985 47 E CA 0.458 56.967 56.400 0.181 0.000 0.801 47 E CB -0.200 29.614 29.700 0.190 0.000 0.750 47 E HN 0.145 nan 8.360 nan 0.000 0.452 48 F N 1.061 121.077 119.950 0.110 0.000 2.069 48 F HA -0.217 4.310 4.527 0.001 0.000 0.298 48 F C 2.125 177.987 175.800 0.102 0.000 1.113 48 F CA 2.049 60.106 58.000 0.095 0.000 1.214 48 F CB -0.658 38.417 39.000 0.125 0.000 0.978 48 F HN 0.232 nan 8.300 nan 0.000 0.474 49 W N 1.796 123.038 121.300 -0.096 0.000 2.342 49 W HA -0.266 4.395 4.660 0.001 0.000 0.297 49 W C 2.344 178.671 176.519 -0.321 0.000 1.213 49 W CA 1.725 58.860 57.345 -0.350 0.000 1.251 49 W CB -0.319 28.739 29.460 -0.670 0.000 1.136 49 W HN 0.130 nan 8.180 nan 0.000 0.526 50 K N 0.664 120.897 120.400 -0.277 0.000 2.057 50 K HA -0.209 4.112 4.320 0.001 0.000 0.206 50 K C 1.855 178.263 176.600 -0.320 0.000 1.050 50 K CA 1.982 58.090 56.287 -0.297 0.000 0.935 50 K CB -0.280 32.164 32.500 -0.093 0.000 0.715 50 K HN 0.166 nan 8.250 nan 0.000 0.439 51 E N 0.053 120.094 120.200 -0.265 0.000 2.150 51 E HA -0.202 4.149 4.350 0.001 0.000 0.193 51 E C 1.968 178.348 176.600 -0.367 0.000 0.985 51 E CA 1.019 57.274 56.400 -0.242 0.000 0.814 51 E CB -0.096 29.513 29.700 -0.152 0.000 0.752 51 E HN 0.226 nan 8.360 nan 0.000 0.466 52 M N 1.461 120.720 119.600 -0.568 0.000 2.117 52 M HA -0.151 4.330 4.480 0.001 0.000 0.262 52 M C 1.752 177.717 176.300 -0.557 0.000 1.065 52 M CA 1.714 56.648 55.300 -0.610 0.000 1.114 52 M CB 0.060 32.203 32.600 -0.761 0.000 1.361 52 M HN -0.158 nan 8.290 nan 0.000 0.408 53 K N -0.849 119.139 120.400 -0.687 0.000 2.211 53 K HA -0.146 4.174 4.320 0.001 0.000 0.203 53 K C 2.005 178.447 176.600 -0.262 0.000 1.050 53 K CA 1.227 57.229 56.287 -0.475 0.000 0.945 53 K CB -0.146 32.039 32.500 -0.525 0.000 0.732 53 K HN 0.557 nan 8.250 nan 0.000 0.451 54 Q N 0.248 119.894 119.800 -0.257 0.000 2.083 54 Q HA -0.075 4.266 4.340 0.001 0.000 0.198 54 Q C 2.273 178.164 176.000 -0.181 0.000 0.969 54 Q CA 1.198 56.900 55.803 -0.169 0.000 0.838 54 Q CB -0.151 28.503 28.738 -0.139 0.000 0.900 54 Q HN 0.303 nan 8.270 nan 0.000 0.436 55 A N 1.568 124.256 122.820 -0.219 0.000 1.865 55 A HA -0.196 4.125 4.320 0.001 0.000 0.217 55 A C 2.358 179.788 177.584 -0.257 0.000 1.191 55 A CA 1.879 53.791 52.037 -0.210 0.000 0.623 55 A CB -0.976 17.895 19.000 -0.215 0.000 0.826 55 A HN 0.402 nan 8.150 nan 0.000 0.444 56 A N -0.509 122.106 122.820 -0.342 0.000 1.902 56 A HA -0.196 4.124 4.320 0.001 0.000 0.217 56 A C 2.146 179.338 177.584 -0.653 0.000 1.181 56 A CA 2.125 53.836 52.037 -0.545 0.000 0.623 56 A CB -0.487 18.131 19.000 -0.638 0.000 0.818 56 A HN 0.572 nan 8.150 nan 0.000 0.443 57 K N -0.363 119.770 120.400 -0.446 0.000 2.097 57 K HA -0.085 4.235 4.320 0.001 0.000 0.206 57 K C 1.769 178.306 176.600 -0.105 0.000 1.049 57 K CA 1.504 57.674 56.287 -0.196 0.000 0.933 57 K CB -0.299 32.209 32.500 0.014 0.000 0.717 57 K HN 0.545 nan 8.250 nan 0.000 0.442 58 I N 0.863 121.352 120.570 -0.135 0.000 2.202 58 I HA -0.292 3.878 4.170 0.001 0.000 0.242 58 I C 2.107 178.156 176.117 -0.114 0.000 1.091 58 I CA 1.050 62.289 61.300 -0.103 0.000 1.368 58 I CB -0.186 37.754 38.000 -0.100 0.000 1.058 58 I HN 0.158 nan 8.210 nan 0.000 0.410 59 L N -0.367 120.762 121.223 -0.157 0.000 2.056 59 L HA -0.227 4.114 4.340 0.001 0.000 0.207 59 L C 2.558 179.368 176.870 -0.100 0.000 1.078 59 L CA 1.195 55.949 54.840 -0.143 0.000 0.749 59 L CB -0.645 41.300 42.059 -0.190 0.000 0.901 59 L HN 0.196 nan 8.230 nan 0.000 0.433 60 F N 1.223 120.968 119.950 -0.341 0.000 2.202 60 F HA -0.198 4.330 4.527 0.001 0.000 0.301 60 F C 2.180 177.925 175.800 -0.092 0.000 1.082 60 F CA 1.510 59.357 58.000 -0.255 0.000 1.313 60 F CB -0.228 38.572 39.000 -0.333 0.000 1.024 60 F HN 0.117 nan 8.300 nan 0.000 0.495 61 E N -0.870 119.213 120.200 -0.194 0.000 2.478 61 E HA -0.058 4.293 4.350 0.001 0.000 0.194 61 E C 2.051 178.544 176.600 -0.177 0.000 1.045 61 E CA 0.813 57.060 56.400 -0.256 0.000 0.868 61 E CB -0.044 29.572 29.700 -0.140 0.000 0.885 61 E HN 0.521 nan 8.360 nan 0.000 0.505 62 T N -0.490 113.985 114.554 -0.132 0.000 2.708 62 T HA -0.103 4.247 4.350 0.001 0.000 0.266 62 T C 1.220 175.866 174.700 -0.091 0.000 1.037 62 T CA 0.736 62.780 62.100 -0.092 0.000 1.146 62 T CB 0.027 68.854 68.868 -0.069 0.000 0.865 62 T HN -0.059 nan 8.240 nan 0.000 0.435 63 R N 1.346 121.786 120.500 -0.101 0.000 2.680 63 R HA 0.291 4.632 4.340 0.001 0.000 0.278 63 R C -2.691 173.551 176.300 -0.096 0.000 1.582 63 R CA -1.488 54.565 56.100 -0.079 0.000 1.177 63 R CB 1.922 32.200 30.300 -0.037 0.000 1.232 63 R HN 0.182 nan 8.270 nan 0.000 0.528 64 P HA -0.030 nan 4.420 nan 0.000 0.234 64 P C 0.769 178.056 177.300 -0.021 0.000 1.167 64 P CA 0.983 63.997 63.100 -0.144 0.000 0.763 64 P CB 0.516 32.111 31.700 -0.175 0.000 0.835 65 T N -1.402 113.144 114.554 -0.014 0.000 3.051 65 T HA 0.220 4.571 4.350 0.001 0.000 0.255 65 T C 0.916 175.621 174.700 0.008 0.000 1.085 65 T CA 0.001 62.106 62.100 0.009 0.000 1.109 65 T CB -0.169 68.706 68.868 0.011 0.000 0.921 65 T HN 0.004 nan 8.240 nan 0.000 0.488 66 A N 1.174 124.002 122.820 0.013 0.000 2.451 66 A HA 0.430 4.750 4.320 0.001 0.000 0.266 66 A C 1.528 179.132 177.584 0.034 0.000 1.119 66 A CA -0.227 51.822 52.037 0.021 0.000 0.786 66 A CB 0.286 19.301 19.000 0.024 0.000 1.061 66 A HN 0.207 nan 8.150 nan 0.000 0.503 67 V N 3.221 123.128 119.914 -0.012 0.000 2.649 67 V HA -0.111 4.009 4.120 0.001 0.000 0.248 67 V C 2.397 178.539 176.094 0.080 0.000 1.054 67 V CA 2.725 64.999 62.300 -0.042 0.000 1.073 67 V CB -0.280 31.392 31.823 -0.252 0.000 0.699 67 V HN 1.110 nan 8.190 nan 0.000 0.463 68 S N 0.144 115.908 115.700 0.107 0.000 2.428 68 S HA -0.146 4.325 4.470 0.001 0.000 0.230 68 S C 1.935 176.573 174.600 0.063 0.000 1.014 68 S CA 1.388 59.687 58.200 0.164 0.000 0.957 68 S CB -0.513 62.828 63.200 0.235 0.000 0.784 68 S HN 0.495 nan 8.310 nan 0.000 0.499 69 L N 3.896 125.150 121.223 0.053 0.000 1.956 69 L HA 0.005 4.345 4.340 0.001 0.000 0.216 69 L C -0.878 176.003 176.870 0.018 0.000 1.073 69 L CA 2.266 57.119 54.840 0.021 0.000 0.762 69 L CB -1.705 40.382 42.059 0.046 0.000 0.889 69 L HN 0.169 nan 8.230 nan 0.000 0.433 70 P HA -0.131 nan 4.420 nan 0.000 0.220 70 P C 0.904 178.207 177.300 0.004 0.000 1.148 70 P CA 1.440 64.626 63.100 0.142 0.000 0.803 70 P CB -0.315 31.590 31.700 0.343 0.000 0.782 71 N N 0.167 118.790 118.700 -0.128 0.000 2.270 71 N HA -0.054 4.686 4.740 0.001 0.000 0.181 71 N C 1.870 177.202 175.510 -0.296 0.000 1.016 71 N CA 1.269 54.033 53.050 -0.477 0.000 0.870 71 N CB -0.684 37.267 38.487 -0.893 0.000 0.979 71 N HN 0.109 nan 8.380 nan 0.000 0.431 72 A N 1.068 123.698 122.820 -0.317 0.000 1.930 72 A HA -0.007 4.314 4.320 0.001 0.000 0.217 72 A C 2.340 179.690 177.584 -0.389 0.000 1.175 72 A CA 0.741 52.315 52.037 -0.772 0.000 0.627 72 A CB -0.574 18.002 19.000 -0.707 0.000 0.815 72 A HN 0.181 nan 8.150 nan 0.000 0.443 73 L N -1.074 120.024 121.223 -0.208 0.000 2.056 73 L HA -0.167 4.173 4.340 0.001 0.000 0.207 73 L C 2.878 179.853 176.870 0.176 0.000 1.078 73 L CA 1.322 56.079 54.840 -0.139 0.000 0.749 73 L CB -0.474 41.304 42.059 -0.469 0.000 0.901 73 L HN 0.359 nan 8.230 nan 0.000 0.433 74 R N -1.100 119.578 120.500 0.297 0.000 2.075 74 R HA -0.207 4.134 4.340 0.001 0.000 0.232 74 R C 2.293 178.843 176.300 0.418 0.000 1.126 74 R CA 1.638 57.976 56.100 0.397 0.000 0.963 74 R CB -0.602 29.877 30.300 0.298 0.000 0.858 74 R HN 0.256 nan 8.270 nan 0.000 0.435 75 Y N 1.306 121.814 120.300 0.348 0.000 2.081 75 Y HA -0.304 4.246 4.550 0.001 0.000 0.280 75 Y C 2.186 178.244 175.900 0.262 0.000 1.163 75 Y CA 1.725 60.061 58.100 0.393 0.000 1.135 75 Y CB -0.132 38.572 38.460 0.407 0.000 0.970 75 Y HN -0.216 nan 8.280 nan 0.000 0.498 76 V N -0.222 119.910 119.914 0.363 0.000 2.323 76 V HA -0.310 3.811 4.120 0.001 0.000 0.244 76 V C 2.297 178.538 176.094 0.246 0.000 1.041 76 V CA 1.877 64.342 62.300 0.275 0.000 1.025 76 V CB -0.583 31.345 31.823 0.175 0.000 0.656 76 V HN 0.408 nan 8.190 nan 0.000 0.451 77 M N -0.198 119.574 119.600 0.287 0.000 2.159 77 M HA -0.146 4.334 4.480 0.001 0.000 0.263 77 M C 2.250 178.774 176.300 0.374 0.000 1.063 77 M CA 1.950 57.482 55.300 0.388 0.000 1.110 77 M CB -1.621 31.249 32.600 0.449 0.000 1.374 77 M HN 0.562 nan 8.290 nan 0.000 0.411 78 H N 0.794 119.987 119.070 0.206 0.000 2.352 78 H HA -0.070 4.487 4.556 0.001 0.000 0.299 78 H C 2.016 177.382 175.328 0.063 0.000 1.097 78 H CA 2.071 58.190 56.048 0.119 0.000 1.311 78 H CB 0.039 29.848 29.762 0.078 0.000 1.377 78 H HN 0.306 nan 8.280 nan 0.000 0.504 79 R N -0.766 119.683 120.500 -0.084 0.000 2.189 79 R HA 0.035 4.375 4.340 0.001 0.000 0.218 79 R C 2.525 178.776 176.300 -0.081 0.000 1.074 79 R CA 0.760 56.763 56.100 -0.161 0.000 0.991 79 R CB -0.056 30.196 30.300 -0.080 0.000 0.883 79 R HN 0.463 nan 8.270 nan 0.000 0.457 80 G N 1.262 110.082 108.800 0.034 0.000 2.396 80 G HA2 -0.252 3.708 3.960 0.001 0.000 0.214 80 G HA3 -0.252 3.708 3.960 0.001 0.000 0.214 80 G C 1.420 176.096 174.900 -0.372 0.000 1.166 80 G CA 0.301 45.402 45.100 0.001 0.000 0.793 80 G HN 0.121 nan 8.290 nan 0.000 0.533 81 K N 0.610 120.869 120.400 -0.235 0.000 2.152 81 K HA 0.052 4.373 4.320 0.001 0.000 0.206 81 K C 2.211 178.671 176.600 -0.234 0.000 1.048 81 K CA 0.945 57.064 56.287 -0.280 0.000 0.933 81 K CB -0.425 32.142 32.500 0.112 0.000 0.721 81 K HN 0.385 nan 8.250 nan 0.000 0.447 82 I N 0.105 120.534 120.570 -0.235 0.000 2.133 82 I HA -0.223 3.948 4.170 0.001 0.000 0.238 82 I C 2.278 178.294 176.117 -0.169 0.000 1.074 82 I CA 1.151 62.327 61.300 -0.207 0.000 1.342 82 I CB -0.438 37.409 38.000 -0.254 0.000 1.053 82 I HN 0.279 nan 8.210 nan 0.000 0.404 83 A N 0.157 122.888 122.820 -0.148 0.000 1.883 83 A HA -0.314 4.007 4.320 0.001 0.000 0.217 83 A C 2.295 179.795 177.584 -0.138 0.000 1.186 83 A CA 1.875 53.851 52.037 -0.102 0.000 0.624 83 A CB -1.167 17.811 19.000 -0.036 0.000 0.822 83 A HN 0.536 nan 8.150 nan 0.000 0.444 84 Y N 1.340 121.419 120.300 -0.367 0.000 2.070 84 Y HA -0.222 4.329 4.550 0.001 0.000 0.280 84 Y C 2.759 178.480 175.900 -0.299 0.000 1.148 84 Y CA 1.957 59.791 58.100 -0.444 0.000 1.125 84 Y CB -0.657 37.196 38.460 -1.011 0.000 0.975 84 Y HN 0.291 nan 8.280 nan 0.000 0.492 85 S N -0.366 115.117 115.700 -0.362 0.000 2.419 85 S HA -0.174 4.297 4.470 0.001 0.000 0.233 85 S C 1.877 176.316 174.600 -0.268 0.000 1.016 85 S CA 1.238 59.246 58.200 -0.321 0.000 0.974 85 S CB -0.727 62.392 63.200 -0.136 0.000 0.786 85 S HN 0.653 nan 8.310 nan 0.000 0.492 86 S N 0.679 116.248 115.700 -0.218 0.000 2.701 86 S HA 0.334 4.805 4.470 0.001 0.000 0.220 86 S C 1.274 175.775 174.600 -0.165 0.000 0.954 86 S CA 0.446 58.551 58.200 -0.158 0.000 0.936 86 S CB -0.461 62.670 63.200 -0.116 0.000 0.777 86 S HN 0.735 nan 8.310 nan 0.000 0.518 87 G N 0.461 109.116 108.800 -0.240 0.000 2.176 87 G HA2 -0.091 3.870 3.960 0.001 0.000 0.252 87 G HA3 -0.091 3.870 3.960 0.001 0.000 0.252 87 G C 0.254 175.065 174.900 -0.147 0.000 1.024 87 G CA -0.071 44.904 45.100 -0.208 0.000 0.755 87 G HN 1.292 nan 8.290 nan 0.000 0.507 88 A N 0.020 122.758 122.820 -0.137 0.000 2.386 88 A HA 0.577 4.898 4.320 0.001 0.000 0.248 88 A C 0.682 178.243 177.584 -0.039 0.000 1.082 88 A CA 0.520 52.515 52.037 -0.069 0.000 0.789 88 A CB 0.370 19.347 19.000 -0.039 0.000 1.025 88 A HN 0.921 nan 8.150 nan 0.000 0.490 89 D N 0.659 121.045 120.400 -0.024 0.000 2.388 89 D HA 0.155 4.796 4.640 0.001 0.000 0.254 89 D C 1.270 177.565 176.300 -0.009 0.000 1.111 89 D CA -0.883 53.111 54.000 -0.009 0.000 0.993 89 D CB 0.287 41.074 40.800 -0.022 0.000 1.118 89 D HN 0.202 nan 8.370 nan 0.000 0.502 90 L N 0.065 121.276 121.223 -0.020 0.000 2.011 90 L HA -0.277 4.064 4.340 0.001 0.000 0.225 90 L C 2.006 178.775 176.870 -0.168 0.000 1.084 90 L CA 2.500 57.273 54.840 -0.113 0.000 0.791 90 L CB -1.008 40.983 42.059 -0.112 0.000 0.898 90 L HN 0.852 nan 8.230 nan 0.000 0.440 91 E N -0.661 119.478 120.200 -0.101 0.000 2.035 91 E HA -0.307 4.043 4.350 0.001 0.000 0.204 91 E C 2.054 178.641 176.600 -0.021 0.000 1.025 91 E CA 2.156 58.513 56.400 -0.072 0.000 0.835 91 E CB -0.200 29.468 29.700 -0.055 0.000 0.764 91 E HN 0.657 nan 8.360 nan 0.000 0.457 92 Q N -0.084 119.707 119.800 -0.015 0.000 2.077 92 Q HA -0.219 4.122 4.340 0.001 0.000 0.206 92 Q C 2.376 178.437 176.000 0.103 0.000 0.989 92 Q CA 1.613 57.434 55.803 0.029 0.000 0.853 92 Q CB -0.287 28.447 28.738 -0.006 0.000 0.907 92 Q HN 0.310 nan 8.270 nan 0.000 0.418 93 L N 0.916 122.176 121.223 0.061 0.000 2.046 93 L HA -0.151 4.190 4.340 0.001 0.000 0.208 93 L C 2.245 179.213 176.870 0.164 0.000 1.077 93 L CA 1.714 56.633 54.840 0.131 0.000 0.747 93 L CB -0.344 41.835 42.059 0.199 0.000 0.896 93 L HN 0.036 nan 8.230 nan 0.000 0.432 94 R N -1.664 118.807 120.500 -0.048 0.000 2.083 94 R HA -0.231 4.109 4.340 0.001 0.000 0.237 94 R C 2.297 178.680 176.300 0.137 0.000 1.137 94 R CA 2.027 58.105 56.100 -0.036 0.000 0.951 94 R CB -0.657 29.504 30.300 -0.231 0.000 0.851 94 R HN 0.400 nan 8.270 nan 0.000 0.434 95 F N 0.894 120.851 119.950 0.011 0.000 2.095 95 F HA -0.241 4.286 4.527 0.001 0.000 0.298 95 F C 2.090 177.934 175.800 0.074 0.000 1.104 95 F CA 1.404 59.427 58.000 0.038 0.000 1.232 95 F CB -0.299 38.709 39.000 0.013 0.000 0.987 95 F HN -0.250 nan 8.300 nan 0.000 0.475 96 V N 1.046 121.096 119.914 0.225 0.000 2.287 96 V HA -0.351 3.769 4.120 0.001 0.000 0.248 96 V C 2.428 178.563 176.094 0.069 0.000 1.053 96 V CA 2.249 64.628 62.300 0.132 0.000 1.027 96 V CB -0.623 31.292 31.823 0.153 0.000 0.646 96 V HN 0.395 nan 8.190 nan 0.000 0.447 97 I N -0.525 120.132 120.570 0.145 0.000 2.142 97 I HA -0.253 3.917 4.170 0.001 0.000 0.240 97 I C 2.335 178.515 176.117 0.106 0.000 1.078 97 I CA 1.900 63.306 61.300 0.176 0.000 1.343 97 I CB -0.374 37.801 38.000 0.292 0.000 1.046 97 I HN 0.236 nan 8.210 nan 0.000 0.405 98 I N 0.779 121.383 120.570 0.057 0.000 2.194 98 I HA -0.365 3.806 4.170 0.001 0.000 0.246 98 I C 2.479 178.559 176.117 -0.062 0.000 1.093 98 I CA 1.548 62.851 61.300 0.005 0.000 1.355 98 I CB -0.652 37.330 38.000 -0.031 0.000 1.046 98 I HN 0.420 nan 8.210 nan 0.000 0.413 99 N N 1.183 119.753 118.700 -0.217 0.000 2.142 99 N HA -0.153 4.587 4.740 0.001 0.000 0.186 99 N C 1.952 177.467 175.510 0.009 0.000 1.023 99 N CA 1.462 54.374 53.050 -0.230 0.000 0.852 99 N CB 0.121 38.307 38.487 -0.501 0.000 0.998 99 N HN 0.338 nan 8.380 nan 0.000 0.424 100 A N 1.126 124.004 122.820 0.096 0.000 1.877 100 A HA -0.014 4.307 4.320 0.001 0.000 0.216 100 A C 2.431 180.226 177.584 0.351 0.000 1.186 100 A CA 1.932 54.144 52.037 0.291 0.000 0.620 100 A CB -1.034 18.134 19.000 0.280 0.000 0.822 100 A HN 0.446 nan 8.150 nan 0.000 0.443 101 A N -0.255 122.711 122.820 0.242 0.000 1.908 101 A HA -0.193 4.128 4.320 0.001 0.000 0.218 101 A C 2.123 179.840 177.584 0.222 0.000 1.181 101 A CA 1.927 54.102 52.037 0.229 0.000 0.627 101 A CB -0.473 18.628 19.000 0.169 0.000 0.818 101 A HN 0.560 nan 8.150 nan 0.000 0.445 102 K N -0.711 119.784 120.400 0.157 0.000 2.026 102 K HA -0.182 4.139 4.320 0.001 0.000 0.208 102 K C 2.128 178.808 176.600 0.134 0.000 1.048 102 K CA 1.597 57.958 56.287 0.124 0.000 0.929 102 K CB -0.171 32.365 32.500 0.059 0.000 0.713 102 K HN 0.655 nan 8.250 nan 0.000 0.439 103 E N 0.146 120.432 120.200 0.144 0.000 2.058 103 E HA -0.212 4.139 4.350 0.001 0.000 0.194 103 E C 1.812 178.459 176.600 0.078 0.000 0.997 103 E CA 1.189 57.675 56.400 0.143 0.000 0.801 103 E CB -0.103 29.727 29.700 0.216 0.000 0.746 103 E HN 0.235 nan 8.360 nan 0.000 0.450 104 F N 0.870 120.749 119.950 -0.118 0.000 2.134 104 F HA -0.157 4.371 4.527 0.001 0.000 0.299 104 F C 1.902 177.626 175.800 -0.127 0.000 1.097 104 F CA 1.384 59.195 58.000 -0.316 0.000 1.264 104 F CB -0.046 38.726 39.000 -0.379 0.000 1.001 104 F HN -0.009 nan 8.300 nan 0.000 0.479 105 I N -0.593 120.040 120.570 0.106 0.000 2.315 105 I HA -0.300 3.870 4.170 0.001 0.000 0.248 105 I C 2.383 178.466 176.117 -0.056 0.000 1.117 105 I CA 1.643 62.961 61.300 0.030 0.000 1.404 105 I CB -0.703 37.354 38.000 0.096 0.000 1.071 105 I HN 0.213 nan 8.210 nan 0.000 0.419 106 H N 1.144 120.169 119.070 -0.075 0.000 2.321 106 H HA -0.201 4.356 4.556 0.001 0.000 0.300 106 H C 2.025 177.297 175.328 -0.093 0.000 1.087 106 H CA 2.302 58.310 56.048 -0.065 0.000 1.319 106 H CB -0.166 29.577 29.762 -0.032 0.000 1.379 106 H HN 0.225 nan 8.280 nan 0.000 0.501 107 N N -0.598 118.019 118.700 -0.139 0.000 2.166 107 N HA -0.175 4.566 4.740 0.001 0.000 0.186 107 N C 2.083 177.463 175.510 -0.218 0.000 1.019 107 N CA 1.436 54.376 53.050 -0.182 0.000 0.856 107 N CB -0.362 38.025 38.487 -0.168 0.000 0.993 107 N HN 0.293 nan 8.380 nan 0.000 0.426 108 S N -0.150 115.370 115.700 -0.300 0.000 2.371 108 S HA -0.062 4.409 4.470 0.001 0.000 0.224 108 S C 1.580 176.114 174.600 -0.109 0.000 1.029 108 S CA 1.022 59.115 58.200 -0.178 0.000 0.978 108 S CB -0.382 62.583 63.200 -0.391 0.000 0.833 108 S HN 0.409 nan 8.310 nan 0.000 0.466 109 E N 0.252 120.352 120.200 -0.167 0.000 2.160 109 E HA -0.105 4.246 4.350 0.001 0.000 0.195 109 E C 1.482 177.989 176.600 -0.156 0.000 0.991 109 E CA 0.890 57.204 56.400 -0.145 0.000 0.810 109 E CB 0.066 29.668 29.700 -0.162 0.000 0.742 109 E HN 0.340 nan 8.360 nan 0.000 0.466 110 K N -0.281 119.986 120.400 -0.221 0.000 2.374 110 K HA 0.216 4.537 4.320 0.001 0.000 0.196 110 K C 1.584 178.129 176.600 -0.091 0.000 1.023 110 K CA 0.386 56.567 56.287 -0.178 0.000 1.103 110 K CB 0.564 32.911 32.500 -0.254 0.000 0.848 110 K HN 0.025 nan 8.250 nan 0.000 0.528 111 A N 1.790 124.573 122.820 -0.061 0.000 1.883 111 A HA -0.136 4.185 4.320 0.001 0.000 0.217 111 A C 2.204 179.786 177.584 -0.003 0.000 1.186 111 A CA 1.266 53.292 52.037 -0.018 0.000 0.624 111 A CB -0.607 18.397 19.000 0.006 0.000 0.822 111 A HN 0.194 nan 8.150 nan 0.000 0.444 112 L N -0.912 120.309 121.223 -0.004 0.000 2.017 112 L HA -0.216 4.125 4.340 0.001 0.000 0.208 112 L C 2.723 179.588 176.870 -0.008 0.000 1.073 112 L CA 1.913 56.753 54.840 0.001 0.000 0.745 112 L CB -0.572 41.490 42.059 0.004 0.000 0.894 112 L HN 0.661 nan 8.230 nan 0.000 0.432 113 E N 0.556 120.740 120.200 -0.027 0.000 2.058 113 E HA -0.258 4.093 4.350 0.001 0.000 0.194 113 E C 2.342 178.910 176.600 -0.054 0.000 0.997 113 E CA 1.330 57.703 56.400 -0.044 0.000 0.801 113 E CB 0.052 29.717 29.700 -0.057 0.000 0.746 113 E HN 0.355 nan 8.360 nan 0.000 0.450 114 R N 0.012 120.487 120.500 -0.042 0.000 2.092 114 R HA -0.030 4.311 4.340 0.001 0.000 0.231 114 R C 2.519 178.852 176.300 0.055 0.000 1.119 114 R CA 1.301 57.369 56.100 -0.054 0.000 0.970 114 R CB -0.201 30.111 30.300 0.020 0.000 0.864 114 R HN 0.316 nan 8.270 nan 0.000 0.440 115 I N -0.061 120.576 120.570 0.113 0.000 2.315 115 I HA -0.174 3.997 4.170 0.001 0.000 0.248 115 I C 2.475 178.660 176.117 0.113 0.000 1.117 115 I CA 1.321 62.721 61.300 0.166 0.000 1.404 115 I CB -0.560 37.490 38.000 0.084 0.000 1.071 115 I HN 0.319 nan 8.210 nan 0.000 0.419 116 G N 0.286 109.109 108.800 0.039 0.000 2.446 116 G HA2 -0.281 3.680 3.960 0.001 0.000 0.217 116 G HA3 -0.281 3.680 3.960 0.001 0.000 0.217 116 G C 1.538 176.437 174.900 -0.001 0.000 1.168 116 G CA 0.827 45.937 45.100 0.016 0.000 0.771 116 G HN 0.338 nan 8.290 nan 0.000 0.551 117 E N -0.442 119.715 120.200 -0.073 0.000 2.072 117 E HA 0.012 4.363 4.350 0.001 0.000 0.191 117 E C 2.138 178.666 176.600 -0.119 0.000 0.985 117 E CA 0.611 56.920 56.400 -0.151 0.000 0.801 117 E CB -0.190 29.332 29.700 -0.297 0.000 0.750 117 E HN 0.434 nan 8.360 nan 0.000 0.452 118 F N -0.145 119.812 119.950 0.011 0.000 2.186 118 F HA -0.005 4.522 4.527 0.001 0.000 0.299 118 F C 2.276 178.101 175.800 0.041 0.000 1.090 118 F CA 1.310 59.323 58.000 0.022 0.000 1.307 118 F CB -0.858 38.153 39.000 0.018 0.000 1.019 118 F HN 0.101 nan 8.300 nan 0.000 0.489 119 G N -0.717 108.217 108.800 0.224 0.000 2.394 119 G HA2 -0.116 3.844 3.960 0.001 0.000 0.215 119 G HA3 -0.116 3.844 3.960 0.001 0.000 0.215 119 G C 1.903 176.881 174.900 0.130 0.000 1.165 119 G CA 0.691 45.892 45.100 0.169 0.000 0.784 119 G HN 0.425 nan 8.290 nan 0.000 0.535 120 A N 0.947 123.819 122.820 0.087 0.000 1.972 120 A HA -0.003 4.318 4.320 0.001 0.000 0.219 120 A C 2.235 179.848 177.584 0.047 0.000 1.169 120 A CA 1.836 53.907 52.037 0.058 0.000 0.635 120 A CB -0.345 18.670 19.000 0.025 0.000 0.810 120 A HN 0.382 nan 8.150 nan 0.000 0.446 121 K N -0.950 119.484 120.400 0.056 0.000 2.218 121 K HA -0.112 4.208 4.320 0.001 0.000 0.205 121 K C 1.735 178.349 176.600 0.024 0.000 1.046 121 K CA 1.045 57.357 56.287 0.042 0.000 0.933 121 K CB -0.079 32.468 32.500 0.079 0.000 0.728 121 K HN 0.171 nan 8.250 nan 0.000 0.454 122 R N 0.412 120.941 120.500 0.047 0.000 2.334 122 R HA 0.149 4.489 4.340 0.001 0.000 0.216 122 R C 0.044 176.341 176.300 -0.005 0.000 0.905 122 R CA 0.145 56.241 56.100 -0.006 0.000 1.064 122 R CB 0.385 30.729 30.300 0.074 0.000 1.046 122 R HN 0.062 nan 8.270 nan 0.000 0.508 123 I N 1.437 122.027 120.570 0.032 0.000 2.385 123 I HA 0.251 4.421 4.170 0.001 0.000 0.294 123 I C 0.340 176.468 176.117 0.017 0.000 0.988 123 I CA -0.566 60.759 61.300 0.042 0.000 1.265 123 I CB 1.434 39.477 38.000 0.072 0.000 1.388 123 I HN -0.126 nan 8.210 nan 0.000 0.480 124 E N 2.598 122.807 120.200 0.015 0.000 2.235 124 E HA 0.218 4.569 4.350 0.001 0.000 0.265 124 E C -0.977 175.636 176.600 0.022 0.000 0.940 124 E CA -0.846 55.557 56.400 0.004 0.000 0.819 124 E CB 1.712 31.405 29.700 -0.011 0.000 1.206 124 E HN 0.466 nan 8.360 nan 0.000 0.409 125 D N -0.176 120.230 120.400 0.010 0.000 2.455 125 D HA 0.154 4.794 4.640 0.001 0.000 0.241 125 D C 0.855 177.173 176.300 0.029 0.000 1.138 125 D CA 1.811 55.821 54.000 0.016 0.000 0.877 125 D CB 0.397 41.193 40.800 -0.007 0.000 1.187 125 D HN 0.585 nan 8.370 nan 0.000 0.451 126 G N 2.805 111.636 108.800 0.052 0.000 2.176 126 G HA2 -0.251 3.709 3.960 0.001 0.000 0.253 126 G HA3 -0.251 3.709 3.960 0.001 0.000 0.253 126 G C 0.021 174.955 174.900 0.058 0.000 0.979 126 G CA 0.089 45.221 45.100 0.054 0.000 0.641 126 G HN 0.643 nan 8.290 nan 0.000 0.530 127 D N 0.190 120.628 120.400 0.065 0.000 2.424 127 D HA 0.434 5.075 4.640 0.001 0.000 0.244 127 D C 0.482 176.823 176.300 0.069 0.000 1.134 127 D CA 0.121 54.159 54.000 0.064 0.000 0.881 127 D CB 1.627 42.467 40.800 0.067 0.000 1.191 127 D HN 0.107 nan 8.370 nan 0.000 0.445 128 V N 4.766 124.714 119.914 0.057 0.000 2.350 128 V HA 0.305 4.426 4.120 0.001 0.000 0.276 128 V C 0.409 176.534 176.094 0.052 0.000 1.028 128 V CA -0.537 61.790 62.300 0.046 0.000 0.860 128 V CB 0.735 32.577 31.823 0.032 0.000 0.990 128 V HN 0.346 nan 8.190 nan 0.000 0.453 129 I N 5.720 126.320 120.570 0.051 0.000 2.404 129 I HA 0.485 4.656 4.170 0.001 0.000 0.293 129 I C -0.082 176.061 176.117 0.042 0.000 0.992 129 I CA -0.324 61.011 61.300 0.058 0.000 1.149 129 I CB 1.745 39.787 38.000 0.070 0.000 1.315 129 I HN 0.515 nan 8.210 nan 0.000 0.446 130 M N 5.732 125.358 119.600 0.043 0.000 2.336 130 M HA 0.437 4.918 4.480 0.001 0.000 0.342 130 M C -0.565 175.763 176.300 0.047 0.000 1.128 130 M CA 0.075 55.396 55.300 0.035 0.000 1.016 130 M CB 1.784 34.398 32.600 0.024 0.000 1.665 130 M HN 0.685 nan 8.290 nan 0.000 0.445 131 T N 2.443 117.032 114.554 0.059 0.000 2.831 131 T HA 0.522 4.872 4.350 0.001 0.000 0.287 131 T C -1.860 172.933 174.700 0.154 0.000 1.070 131 T CA -0.405 61.747 62.100 0.086 0.000 1.010 131 T CB 1.488 70.401 68.868 0.074 0.000 1.264 131 T HN 0.841 nan 8.240 nan 0.000 0.532 132 H N -0.417 118.664 119.070 0.019 0.000 3.012 132 H HA 0.424 4.980 4.556 0.001 0.000 0.367 132 H C 0.308 175.663 175.328 0.045 0.000 1.211 132 H CA -0.197 55.865 56.048 0.023 0.000 1.139 132 H CB 1.839 31.611 29.762 0.015 0.000 1.838 132 H HN 1.043 nan 8.280 nan 0.000 0.550 133 C N 1.972 121.045 119.300 -0.379 0.000 0.168 133 C HA -0.319 4.141 4.460 0.001 0.000 0.017 133 C C -0.051 174.958 174.990 0.032 0.000 0.171 133 C CA 1.540 60.435 59.018 -0.205 0.000 0.499 133 C CB -1.510 26.142 27.740 -0.146 0.000 3.212 133 C HN 1.050 nan 8.230 nan 0.000 1.118 134 H N 0.514 119.568 119.070 -0.026 0.000 2.917 134 H HA 0.576 5.132 4.556 0.001 0.000 0.279 134 H C -0.497 174.846 175.328 0.025 0.000 1.211 134 H CA 0.816 56.871 56.048 0.012 0.000 1.534 134 H CB 0.792 30.565 29.762 0.017 0.000 1.581 134 H HN 0.808 nan 8.280 nan 0.000 0.510 135 S N 3.957 119.496 115.700 -0.267 0.000 2.433 135 S HA 0.242 4.712 4.470 0.001 0.000 0.310 135 S C 0.921 175.374 174.600 -0.245 0.000 1.097 135 S CA -0.733 57.347 58.200 -0.201 0.000 1.103 135 S CB 0.755 63.911 63.200 -0.073 0.000 0.992 135 S HN 0.797 nan 8.310 nan 0.000 0.469 136 K N 3.338 123.613 120.400 -0.208 0.000 2.057 136 K HA -0.102 4.219 4.320 0.001 0.000 0.207 136 K C 2.248 178.820 176.600 -0.046 0.000 1.049 136 K CA 1.499 57.717 56.287 -0.115 0.000 0.931 136 K CB -0.308 32.170 32.500 -0.036 0.000 0.714 136 K HN 0.724 nan 8.250 nan 0.000 0.440 137 A N 1.604 124.404 122.820 -0.034 0.000 1.877 137 A HA -0.123 4.198 4.320 0.001 0.000 0.216 137 A C 2.401 179.985 177.584 0.000 0.000 1.186 137 A CA 1.890 53.922 52.037 -0.009 0.000 0.620 137 A CB -0.729 18.265 19.000 -0.009 0.000 0.822 137 A HN 0.333 nan 8.150 nan 0.000 0.443 138 A N -0.123 122.690 122.820 -0.011 0.000 1.877 138 A HA -0.076 4.245 4.320 0.001 0.000 0.216 138 A C 2.120 179.716 177.584 0.019 0.000 1.186 138 A CA 1.520 53.563 52.037 0.009 0.000 0.620 138 A CB -0.652 18.351 19.000 0.005 0.000 0.822 138 A HN 0.485 nan 8.150 nan 0.000 0.443 139 I N -0.446 120.124 120.570 -0.001 0.000 2.264 139 I HA -0.236 3.935 4.170 0.001 0.000 0.248 139 I C 2.821 178.971 176.117 0.054 0.000 1.111 139 I CA 1.464 62.790 61.300 0.044 0.000 1.382 139 I CB -0.181 37.844 38.000 0.041 0.000 1.060 139 I HN 0.427 nan 8.210 nan 0.000 0.418 140 S N 0.380 116.095 115.700 0.026 0.000 2.368 140 S HA -0.144 4.327 4.470 0.001 0.000 0.225 140 S C 2.109 176.719 174.600 0.016 0.000 1.030 140 S CA 1.393 59.598 58.200 0.008 0.000 0.999 140 S CB -0.223 62.980 63.200 0.005 0.000 0.844 140 S HN 0.243 nan 8.310 nan 0.000 0.459 141 V N 1.914 121.850 119.914 0.037 0.000 2.343 141 V HA -0.199 3.921 4.120 0.001 0.000 0.247 141 V C 2.428 178.560 176.094 0.065 0.000 1.051 141 V CA 2.237 64.569 62.300 0.054 0.000 1.036 141 V CB -0.609 31.257 31.823 0.072 0.000 0.654 141 V HN 0.537 nan 8.190 nan 0.000 0.451 142 M N -0.623 119.019 119.600 0.069 0.000 2.156 142 M HA -0.156 4.324 4.480 0.001 0.000 0.264 142 M C 2.319 178.682 176.300 0.105 0.000 1.067 142 M CA 1.806 57.160 55.300 0.091 0.000 1.131 142 M CB -0.442 32.208 32.600 0.083 0.000 1.368 142 M HN 0.153 nan 8.290 nan 0.000 0.416 143 K N -0.190 120.237 120.400 0.045 0.000 2.097 143 K HA -0.106 4.215 4.320 0.001 0.000 0.205 143 K C 1.736 178.355 176.600 0.032 0.000 1.050 143 K CA 1.509 57.780 56.287 -0.027 0.000 0.938 143 K CB 0.035 32.333 32.500 -0.338 0.000 0.718 143 K HN 0.216 nan 8.250 nan 0.000 0.442 144 T N 0.571 115.132 114.554 0.012 0.000 2.737 144 T HA -0.101 4.249 4.350 0.001 0.000 0.265 144 T C 1.825 176.548 174.700 0.037 0.000 1.038 144 T CA 1.303 63.407 62.100 0.006 0.000 1.144 144 T CB -0.249 68.612 68.868 -0.011 0.000 0.866 144 T HN 0.397 nan 8.240 nan 0.000 0.434 145 A N 1.206 124.071 122.820 0.075 0.000 1.902 145 A HA -0.095 4.226 4.320 0.001 0.000 0.217 145 A C 2.156 179.809 177.584 0.116 0.000 1.181 145 A CA 1.199 53.285 52.037 0.082 0.000 0.623 145 A CB -1.050 18.011 19.000 0.102 0.000 0.818 145 A HN 0.773 nan 8.150 nan 0.000 0.443 146 W N 0.829 122.120 121.300 -0.015 0.000 2.374 146 W HA -0.132 4.529 4.660 0.001 0.000 0.288 146 W C 1.373 177.878 176.519 -0.023 0.000 1.218 146 W CA 1.740 59.080 57.345 -0.008 0.000 1.245 146 W CB -0.049 29.414 29.460 0.005 0.000 1.126 146 W HN 0.505 nan 8.180 nan 0.000 0.545 147 E N -0.075 120.131 120.200 0.011 0.000 2.435 147 E HA -0.143 4.208 4.350 0.001 0.000 0.195 147 E C 1.825 178.351 176.600 -0.124 0.000 1.029 147 E CA 0.567 56.911 56.400 -0.093 0.000 0.865 147 E CB -0.051 29.635 29.700 -0.023 0.000 0.833 147 E HN 0.409 nan 8.360 nan 0.000 0.510 148 Q N -0.730 119.011 119.800 -0.098 0.000 2.365 148 Q HA 0.102 4.443 4.340 0.001 0.000 0.203 148 Q C 0.710 176.634 176.000 -0.127 0.000 0.929 148 Q CA 0.393 56.141 55.803 -0.091 0.000 0.948 148 Q CB 0.899 29.603 28.738 -0.056 0.000 1.043 148 Q HN 0.344 nan 8.270 nan 0.000 0.505 149 G N 1.590 110.265 108.800 -0.210 0.000 2.141 149 G HA2 -0.268 3.693 3.960 0.001 0.000 0.242 149 G HA3 -0.268 3.693 3.960 0.001 0.000 0.242 149 G C -0.216 174.551 174.900 -0.222 0.000 0.982 149 G CA -0.291 44.658 45.100 -0.251 0.000 0.662 149 G HN 0.216 nan 8.290 nan 0.000 0.527 150 K N 1.308 121.608 120.400 -0.166 0.000 2.262 150 K HA 0.373 4.693 4.320 0.001 0.000 0.282 150 K C -0.819 175.768 176.600 -0.021 0.000 1.066 150 K CA -0.763 55.484 56.287 -0.067 0.000 0.901 150 K CB 0.953 33.456 32.500 0.004 0.000 1.089 150 K HN 0.070 nan 8.250 nan 0.000 0.476 151 D N 3.887 124.285 120.400 -0.003 0.000 2.383 151 D HA 0.193 4.834 4.640 0.001 0.000 0.252 151 D C 0.145 176.598 176.300 0.254 0.000 1.166 151 D CA 0.080 54.175 54.000 0.158 0.000 0.879 151 D CB 0.500 41.363 40.800 0.105 0.000 1.164 151 D HN 0.439 nan 8.370 nan 0.000 0.462 152 I N -1.783 119.033 120.570 0.411 0.000 2.865 152 I HA 0.546 4.716 4.170 0.001 0.000 0.302 152 I C -0.770 175.440 176.117 0.155 0.000 1.140 152 I CA -1.125 60.315 61.300 0.233 0.000 1.021 152 I CB 2.658 40.784 38.000 0.210 0.000 1.233 152 I HN -0.063 nan 8.210 nan 0.000 0.427 153 K N 3.249 123.697 120.400 0.080 0.000 2.324 153 K HA 0.745 5.066 4.320 0.001 0.000 0.253 153 K C -1.806 174.800 176.600 0.010 0.000 0.932 153 K CA -0.689 55.611 56.287 0.022 0.000 0.799 153 K CB 2.451 34.962 32.500 0.019 0.000 1.154 153 K HN 0.621 nan 8.250 nan 0.000 0.425 154 V N 5.731 125.635 119.914 -0.016 0.000 2.409 154 V HA 0.362 4.482 4.120 0.001 0.000 0.291 154 V C -0.065 176.023 176.094 -0.011 0.000 1.020 154 V CA -0.794 61.504 62.300 -0.003 0.000 0.848 154 V CB 1.368 33.191 31.823 -0.000 0.000 0.990 154 V HN 0.720 nan 8.190 nan 0.000 0.430 155 I N 5.416 125.978 120.570 -0.013 0.000 2.322 155 I HA 0.241 4.411 4.170 0.001 0.000 0.292 155 I C -0.263 175.850 176.117 -0.007 0.000 1.060 155 I CA -0.226 61.052 61.300 -0.036 0.000 1.309 155 I CB 1.314 39.283 38.000 -0.051 0.000 1.415 155 I HN 0.291 nan 8.210 nan 0.000 0.492 156 V N 5.809 125.720 119.914 -0.006 0.000 2.350 156 V HA 0.185 4.306 4.120 0.001 0.000 0.276 156 V C 0.575 176.615 176.094 -0.090 0.000 1.028 156 V CA -0.608 61.699 62.300 0.012 0.000 0.860 156 V CB 1.425 33.302 31.823 0.091 0.000 0.990 156 V HN 0.803 nan 8.190 nan 0.000 0.453 157 T N 0.546 115.086 114.554 -0.023 0.000 2.869 157 T HA 0.220 4.570 4.350 0.001 0.000 0.295 157 T C 1.076 175.721 174.700 -0.092 0.000 0.987 157 T CA -0.239 61.829 62.100 -0.052 0.000 1.109 157 T CB 1.346 70.293 68.868 0.131 0.000 0.932 157 T HN 0.792 nan 8.240 nan 0.000 0.518 158 E N 2.590 122.632 120.200 -0.264 0.000 2.136 158 E HA -0.236 4.115 4.350 0.001 0.000 0.202 158 E C 0.049 176.679 176.600 0.051 0.000 1.019 158 E CA 1.700 58.038 56.400 -0.104 0.000 0.819 158 E CB -0.662 29.015 29.700 -0.038 0.000 0.739 158 E HN 0.949 nan 8.360 nan 0.000 0.458 159 T N 1.068 115.621 114.554 -0.001 0.000 3.730 159 T HA -0.174 4.177 4.350 0.001 0.000 0.391 159 T C -0.204 174.402 174.700 -0.156 0.000 0.763 159 T CA 0.605 62.642 62.100 -0.106 0.000 2.052 159 T CB -1.027 67.660 68.868 -0.301 0.000 1.751 159 T HN 0.247 nan 8.240 nan 0.000 0.772 160 R N 1.732 122.105 120.500 -0.212 0.000 2.707 160 R HA 0.198 4.539 4.340 0.001 0.000 0.270 160 R C -0.926 175.220 176.300 -0.256 0.000 1.083 160 R CA -1.559 54.290 56.100 -0.419 0.000 1.182 160 R CB 0.166 30.206 30.300 -0.432 0.000 1.084 160 R HN 0.260 nan 8.270 nan 0.000 0.528 161 P HA 0.030 nan 4.420 nan 0.000 0.226 161 P C 0.090 177.050 177.300 -0.566 0.000 1.161 161 P CA 0.951 63.790 63.100 -0.436 0.000 0.804 161 P CB 0.329 31.889 31.700 -0.233 0.000 0.829 162 K N -0.928 119.309 120.400 -0.272 0.000 2.555 162 K HA -0.042 4.279 4.320 0.001 0.000 0.193 162 K C -0.249 176.439 176.600 0.146 0.000 1.032 162 K CA 0.142 56.398 56.287 -0.050 0.000 1.004 162 K CB -0.685 31.816 32.500 0.002 0.000 0.804 162 K HN 0.099 nan 8.250 nan 0.000 0.496 163 W N 0.011 121.317 121.300 0.011 0.000 5.121 163 W HA -0.266 4.394 4.660 0.001 0.000 0.372 163 W C 0.440 176.976 176.519 0.028 0.000 1.394 163 W CA -0.082 57.286 57.345 0.039 0.000 0.885 163 W CB -2.706 26.779 29.460 0.040 0.000 2.520 163 W HN 0.181 nan 8.180 nan 0.000 1.455 164 Q N 0.426 120.312 119.800 0.145 0.000 2.368 164 Q HA -0.039 4.301 4.340 0.001 0.000 0.210 164 Q C 2.395 178.476 176.000 0.135 0.000 0.982 164 Q CA 1.876 57.740 55.803 0.101 0.000 0.884 164 Q CB -0.624 28.151 28.738 0.062 0.000 0.933 164 Q HN 0.566 nan 8.270 nan 0.000 0.460 165 G N 0.667 109.578 108.800 0.186 0.000 2.422 165 G HA2 -0.280 3.681 3.960 0.001 0.000 0.218 165 G HA3 -0.280 3.681 3.960 0.001 0.000 0.218 165 G C 1.154 176.251 174.900 0.330 0.000 1.146 165 G CA 0.667 45.916 45.100 0.248 0.000 0.769 165 G HN 0.291 nan 8.290 nan 0.000 0.547 166 K N -0.051 120.537 120.400 0.314 0.000 2.063 166 K HA 0.008 4.329 4.320 0.001 0.000 0.208 166 K C 2.397 179.004 176.600 0.013 0.000 1.048 166 K CA 1.007 57.348 56.287 0.091 0.000 0.928 166 K CB -0.236 32.257 32.500 -0.011 0.000 0.713 166 K HN 0.343 nan 8.250 nan 0.000 0.442 167 I N 0.764 121.332 120.570 -0.003 0.000 2.179 167 I HA -0.261 3.909 4.170 0.001 0.000 0.242 167 I C 2.174 178.267 176.117 -0.039 0.000 1.088 167 I CA 1.307 62.539 61.300 -0.114 0.000 1.357 167 I CB -0.587 37.230 38.000 -0.305 0.000 1.051 167 I HN 0.178 nan 8.210 nan 0.000 0.409 168 T N 0.882 115.501 114.554 0.108 0.000 2.746 168 T HA -0.133 4.217 4.350 0.001 0.000 0.267 168 T C 2.074 176.828 174.700 0.090 0.000 1.039 168 T CA 1.434 63.655 62.100 0.203 0.000 1.142 168 T CB -0.304 68.696 68.868 0.220 0.000 0.866 168 T HN 0.470 nan 8.240 nan 0.000 0.444 169 A N 1.944 124.821 122.820 0.094 0.000 1.858 169 A HA -0.146 4.174 4.320 0.001 0.000 0.216 169 A C 2.263 179.827 177.584 -0.033 0.000 1.190 169 A CA 1.711 53.784 52.037 0.061 0.000 0.617 169 A CB -0.492 18.587 19.000 0.131 0.000 0.827 169 A HN 0.461 nan 8.150 nan 0.000 0.443 170 K N -0.623 119.739 120.400 -0.063 0.000 2.032 170 K HA -0.203 4.118 4.320 0.001 0.000 0.209 170 K C 2.179 178.685 176.600 -0.157 0.000 1.048 170 K CA 1.650 57.872 56.287 -0.109 0.000 0.927 170 K CB -0.188 32.243 32.500 -0.114 0.000 0.712 170 K HN 0.694 nan 8.250 nan 0.000 0.441 171 E N 1.087 121.190 120.200 -0.162 0.000 2.058 171 E HA -0.193 4.158 4.350 0.001 0.000 0.194 171 E C 2.039 178.360 176.600 -0.465 0.000 0.997 171 E CA 1.031 57.251 56.400 -0.300 0.000 0.801 171 E CB 0.013 29.619 29.700 -0.157 0.000 0.746 171 E HN 0.203 nan 8.360 nan 0.000 0.450 172 L N 0.290 121.381 121.223 -0.221 0.000 2.017 172 L HA -0.168 4.173 4.340 0.001 0.000 0.208 172 L C 2.707 179.458 176.870 -0.198 0.000 1.073 172 L CA 1.019 55.772 54.840 -0.146 0.000 0.745 172 L CB -0.552 41.478 42.059 -0.048 0.000 0.894 172 L HN 0.228 nan 8.230 nan 0.000 0.432 173 A N 0.347 123.065 122.820 -0.170 0.000 1.917 173 A HA -0.279 4.041 4.320 0.001 0.000 0.219 173 A C 2.543 180.034 177.584 -0.154 0.000 1.182 173 A CA 2.312 54.258 52.037 -0.151 0.000 0.633 173 A CB -0.817 18.116 19.000 -0.112 0.000 0.819 173 A HN 0.557 nan 8.150 nan 0.000 0.448 174 S N -1.290 114.287 115.700 -0.206 0.000 2.382 174 S HA -0.191 4.280 4.470 0.001 0.000 0.228 174 S C 1.722 176.267 174.600 -0.091 0.000 1.027 174 S CA 1.481 59.574 58.200 -0.180 0.000 0.991 174 S CB -0.797 62.251 63.200 -0.253 0.000 0.823 174 S HN 0.547 nan 8.310 nan 0.000 0.469 175 Y N 2.313 122.570 120.300 -0.073 0.000 2.632 175 Y HA 0.342 4.892 4.550 0.001 0.000 0.301 175 Y C 2.092 177.945 175.900 -0.077 0.000 1.172 175 Y CA -0.463 57.606 58.100 -0.051 0.000 1.328 175 Y CB -0.893 37.521 38.460 -0.077 0.000 1.016 175 Y HN 0.506 nan 8.280 nan 0.000 0.529 176 G N 0.089 108.872 108.800 -0.029 0.000 2.134 176 G HA2 -0.242 3.719 3.960 0.001 0.000 0.209 176 G HA3 -0.242 3.719 3.960 0.001 0.000 0.209 176 G C 0.004 174.600 174.900 -0.505 0.000 0.993 176 G CA -0.175 44.885 45.100 -0.067 0.000 0.669 176 G HN 0.262 nan 8.290 nan 0.000 0.519 177 I N 2.682 122.844 120.570 -0.681 0.000 2.342 177 I HA 0.289 4.460 4.170 0.001 0.000 0.291 177 I C -1.575 174.288 176.117 -0.424 0.000 1.010 177 I CA -2.257 58.492 61.300 -0.918 0.000 1.308 177 I CB 1.417 38.989 38.000 -0.714 0.000 1.400 177 I HN -0.064 nan 8.210 nan 0.000 0.488 178 P HA 0.142 nan 4.420 nan 0.000 0.271 178 P C -0.791 176.447 177.300 -0.102 0.000 1.220 178 P CA 0.010 63.025 63.100 -0.140 0.000 0.768 178 P CB 1.360 33.022 31.700 -0.064 0.000 0.848 179 V N 5.333 125.207 119.914 -0.066 0.000 2.680 179 V HA 0.414 4.535 4.120 0.001 0.000 0.309 179 V C 0.418 176.508 176.094 -0.007 0.000 1.052 179 V CA -0.714 61.567 62.300 -0.031 0.000 0.908 179 V CB 2.185 34.001 31.823 -0.013 0.000 1.001 179 V HN 0.408 nan 8.190 nan 0.000 0.431 180 I N 4.183 124.748 120.570 -0.009 0.000 2.390 180 I HA 0.332 4.503 4.170 0.001 0.000 0.283 180 I C -1.013 175.120 176.117 0.026 0.000 1.016 180 I CA -0.569 60.717 61.300 -0.023 0.000 1.151 180 I CB 1.085 39.013 38.000 -0.121 0.000 1.293 180 I HN 0.614 nan 8.210 nan 0.000 0.458 181 Y N 7.264 127.544 120.300 -0.034 0.000 2.319 181 Y HA 0.560 5.110 4.550 0.001 0.000 0.328 181 Y C -0.560 175.352 175.900 0.020 0.000 1.133 181 Y CA 0.138 58.241 58.100 0.004 0.000 1.265 181 Y CB 0.946 39.414 38.460 0.014 0.000 1.218 181 Y HN 0.273 nan 8.280 nan 0.000 0.508 182 V N 6.362 126.001 119.914 -0.457 0.000 3.087 182 V HA 0.293 4.413 4.120 0.001 0.000 0.306 182 V C -1.010 174.904 176.094 -0.300 0.000 1.187 182 V CA -1.168 61.004 62.300 -0.214 0.000 0.999 182 V CB 2.260 34.060 31.823 -0.038 0.000 1.049 182 V HN 0.601 nan 8.190 nan 0.000 0.431 183 V N 2.247 122.110 119.914 -0.084 0.000 2.775 183 V HA 0.157 4.277 4.120 0.001 0.000 0.299 183 V C 1.222 177.295 176.094 -0.034 0.000 1.062 183 V CA 0.312 62.586 62.300 -0.044 0.000 1.063 183 V CB 1.448 33.289 31.823 0.029 0.000 0.994 183 V HN 1.027 nan 8.190 nan 0.000 0.483 184 D N 2.670 123.055 120.400 -0.025 0.000 2.158 184 D HA -0.149 4.492 4.640 0.001 0.000 0.197 184 D C 2.097 178.386 176.300 -0.018 0.000 0.995 184 D CA 1.893 55.889 54.000 -0.007 0.000 0.846 184 D CB 0.066 40.876 40.800 0.017 0.000 0.941 184 D HN 0.619 nan 8.370 nan 0.000 0.456 185 S N 0.060 115.750 115.700 -0.016 0.000 2.465 185 S HA -0.089 4.381 4.470 0.001 0.000 0.241 185 S C 1.821 176.406 174.600 -0.025 0.000 1.000 185 S CA 0.805 58.992 58.200 -0.022 0.000 0.964 185 S CB 0.012 63.199 63.200 -0.021 0.000 0.763 185 S HN 0.368 nan 8.310 nan 0.000 0.512 186 A N 0.526 123.343 122.820 -0.006 0.000 2.251 186 A HA 0.585 4.906 4.320 0.001 0.000 0.209 186 A C 2.030 179.644 177.584 0.049 0.000 1.187 186 A CA 0.799 52.837 52.037 0.002 0.000 0.823 186 A CB -0.490 18.560 19.000 0.084 0.000 0.846 186 A HN 0.426 nan 8.150 nan 0.000 0.486 187 A N 0.933 123.766 122.820 0.020 0.000 1.884 187 A HA -0.256 4.065 4.320 0.001 0.000 0.219 187 A C 2.216 179.782 177.584 -0.030 0.000 1.197 187 A CA 1.952 53.992 52.037 0.004 0.000 0.637 187 A CB -0.522 18.447 19.000 -0.051 0.000 0.827 187 A HN 0.568 nan 8.150 nan 0.000 0.450 188 R N -1.700 118.770 120.500 -0.050 0.000 2.073 188 R HA -0.192 4.149 4.340 0.001 0.000 0.234 188 R C 2.329 178.559 176.300 -0.116 0.000 1.134 188 R CA 1.590 57.639 56.100 -0.085 0.000 0.952 188 R CB -0.556 29.734 30.300 -0.018 0.000 0.850 188 R HN 0.785 nan 8.270 nan 0.000 0.433 189 H N -0.626 118.321 119.070 -0.204 0.000 2.390 189 H HA -0.200 4.357 4.556 0.001 0.000 0.298 189 H C 0.515 175.610 175.328 -0.389 0.000 1.106 189 H CA 1.826 57.676 56.048 -0.330 0.000 1.297 189 H CB 0.124 29.592 29.762 -0.490 0.000 1.375 189 H HN 0.301 nan 8.280 nan 0.000 0.509 190 Y N -0.904 119.399 120.300 0.005 0.000 2.485 190 Y HA 0.064 4.614 4.550 0.001 0.000 0.260 190 Y C 2.025 177.851 175.900 -0.123 0.000 1.173 190 Y CA -0.015 58.059 58.100 -0.043 0.000 1.252 190 Y CB 0.107 38.591 38.460 0.039 0.000 1.123 190 Y HN 0.154 nan 8.280 nan 0.000 0.524 191 M N 1.162 120.685 119.600 -0.128 0.000 2.394 191 M HA -0.083 4.397 4.480 0.001 0.000 0.264 191 M C 2.031 178.163 176.300 -0.280 0.000 1.073 191 M CA 1.412 56.552 55.300 -0.266 0.000 1.111 191 M CB -0.269 32.004 32.600 -0.544 0.000 1.401 191 M HN 0.243 nan 8.290 nan 0.000 0.448 192 K N 0.041 120.305 120.400 -0.226 0.000 2.288 192 K HA -0.085 4.236 4.320 0.001 0.000 0.201 192 K C 1.323 177.927 176.600 0.006 0.000 1.048 192 K CA 1.494 57.748 56.287 -0.054 0.000 0.956 192 K CB -0.612 31.877 32.500 -0.017 0.000 0.746 192 K HN 0.589 nan 8.250 nan 0.000 0.461 193 M N -0.086 119.526 119.600 0.020 0.000 2.475 193 M HA 0.303 4.783 4.480 0.001 0.000 0.283 193 M C -0.840 175.483 176.300 0.039 0.000 1.165 193 M CA -0.357 54.970 55.300 0.045 0.000 0.976 193 M CB 0.960 33.604 32.600 0.074 0.000 1.428 193 M HN -0.243 nan 8.290 nan 0.000 0.495 194 T N 0.932 115.502 114.554 0.027 0.000 2.829 194 T HA 0.297 4.648 4.350 0.001 0.000 0.282 194 T C 0.177 174.906 174.700 0.049 0.000 0.990 194 T CA -0.580 61.539 62.100 0.032 0.000 1.028 194 T CB 1.796 70.674 68.868 0.017 0.000 0.951 194 T HN 0.208 nan 8.240 nan 0.000 0.460 195 D N 1.277 121.715 120.400 0.063 0.000 2.379 195 D HA 0.109 4.750 4.640 0.001 0.000 0.218 195 D C 0.295 176.668 176.300 0.122 0.000 1.006 195 D CA 0.652 54.701 54.000 0.082 0.000 0.893 195 D CB 0.622 41.462 40.800 0.067 0.000 1.019 195 D HN 0.293 nan 8.370 nan 0.000 0.503 196 K N 0.722 121.193 120.400 0.119 0.000 2.502 196 K HA 0.471 4.792 4.320 0.001 0.000 0.257 196 K C -1.039 175.627 176.600 0.109 0.000 0.938 196 K CA -0.702 55.682 56.287 0.161 0.000 0.819 196 K CB 3.341 35.951 32.500 0.183 0.000 1.333 196 K HN -0.259 nan 8.250 nan 0.000 0.434 197 V N 2.092 122.064 119.914 0.095 0.000 2.409 197 V HA 0.403 4.524 4.120 0.001 0.000 0.291 197 V C -0.613 175.510 176.094 0.047 0.000 1.020 197 V CA -0.862 61.468 62.300 0.050 0.000 0.848 197 V CB 1.797 33.627 31.823 0.013 0.000 0.990 197 V HN 0.445 nan 8.190 nan 0.000 0.430 198 V N 6.746 126.692 119.914 0.054 0.000 2.443 198 V HA 0.588 4.708 4.120 0.001 0.000 0.293 198 V C -0.161 175.958 176.094 0.043 0.000 1.021 198 V CA -0.282 62.048 62.300 0.051 0.000 0.848 198 V CB 1.558 33.423 31.823 0.071 0.000 0.998 198 V HN 0.851 nan 8.190 nan 0.000 0.424 199 M N 2.374 121.991 119.600 0.028 0.000 2.691 199 M HA 0.726 5.207 4.480 0.001 0.000 0.293 199 M C 0.632 176.939 176.300 0.012 0.000 1.259 199 M CA -0.479 54.842 55.300 0.036 0.000 0.827 199 M CB 2.460 35.092 32.600 0.052 0.000 1.753 199 M HN 0.695 nan 8.290 nan 0.000 0.465 200 G N 0.244 109.049 108.800 0.008 0.000 2.606 200 G HA2 0.879 4.840 3.960 0.001 0.000 0.262 200 G HA3 0.879 4.840 3.960 0.001 0.000 0.262 200 G C -1.550 173.330 174.900 -0.034 0.000 1.394 200 G CA -0.520 44.570 45.100 -0.016 0.000 1.044 200 G HN 0.862 nan 8.290 nan 0.000 0.553 201 A N -1.691 121.094 122.820 -0.058 0.000 2.589 201 A HA 0.587 4.908 4.320 0.001 0.000 0.296 201 A C -0.150 177.360 177.584 -0.124 0.000 1.062 201 A CA -0.030 51.944 52.037 -0.105 0.000 0.686 201 A CB 1.550 20.459 19.000 -0.152 0.000 1.282 201 A HN 0.560 nan 8.150 nan 0.000 0.404 202 D N 0.237 120.517 120.400 -0.200 0.000 2.216 202 D HA 0.207 4.847 4.640 0.001 0.000 0.208 202 D C 0.646 176.790 176.300 -0.261 0.000 0.960 202 D CA 1.752 55.605 54.000 -0.245 0.000 0.861 202 D CB 0.280 40.784 40.800 -0.493 0.000 0.985 202 D HN 0.856 nan 8.370 nan 0.000 0.493 203 S N -0.880 114.637 115.700 -0.305 0.000 2.578 203 S HA 0.448 4.919 4.470 0.001 0.000 0.272 203 S C -1.421 172.986 174.600 -0.320 0.000 1.145 203 S CA -1.112 56.911 58.200 -0.294 0.000 0.835 203 S CB 1.182 64.177 63.200 -0.343 0.000 1.104 203 S HN -0.022 nan 8.310 nan 0.000 0.458 204 I N 2.707 123.049 120.570 -0.380 0.000 2.433 204 I HA 0.478 4.649 4.170 0.001 0.000 0.292 204 I C 1.067 177.000 176.117 -0.306 0.000 1.001 204 I CA -0.206 60.805 61.300 -0.482 0.000 1.119 204 I CB 1.558 38.916 38.000 -1.069 0.000 1.289 204 I HN 1.059 nan 8.210 nan 0.000 0.438 205 T N 1.864 116.288 114.554 -0.217 0.000 2.788 205 T HA 0.315 4.666 4.350 0.001 0.000 0.280 205 T C 1.535 176.168 174.700 -0.112 0.000 0.984 205 T CA -0.487 61.541 62.100 -0.120 0.000 0.972 205 T CB 1.391 70.205 68.868 -0.090 0.000 1.039 205 T HN 0.410 nan 8.240 nan 0.000 0.530 206 V N -0.071 119.783 119.914 -0.101 0.000 2.568 206 V HA -0.131 3.990 4.120 0.001 0.000 0.253 206 V C 1.998 178.073 176.094 -0.031 0.000 1.072 206 V CA 1.566 63.803 62.300 -0.106 0.000 1.084 206 V CB -1.202 30.544 31.823 -0.128 0.000 0.676 206 V HN 0.819 nan 8.190 nan 0.000 0.469 207 N N 0.945 119.626 118.700 -0.030 0.000 2.467 207 N HA 0.147 4.888 4.740 0.001 0.000 0.184 207 N C 1.616 177.118 175.510 -0.013 0.000 1.106 207 N CA 1.105 54.152 53.050 -0.005 0.000 0.892 207 N CB 0.811 39.286 38.487 -0.019 0.000 0.969 207 N HN 0.798 nan 8.380 nan 0.000 0.454 208 G N 0.293 109.058 108.800 -0.058 0.000 2.141 208 G HA2 -0.253 3.708 3.960 0.001 0.000 0.242 208 G HA3 -0.253 3.708 3.960 0.001 0.000 0.242 208 G C 0.278 175.096 174.900 -0.137 0.000 0.982 208 G CA 0.193 45.234 45.100 -0.099 0.000 0.662 208 G HN 0.603 nan 8.290 nan 0.000 0.527 209 A N -0.661 122.083 122.820 -0.127 0.000 2.386 209 A HA 0.683 5.003 4.320 0.001 0.000 0.248 209 A C 0.469 177.956 177.584 -0.163 0.000 1.082 209 A CA 0.441 52.401 52.037 -0.128 0.000 0.789 209 A CB 1.019 19.957 19.000 -0.103 0.000 1.025 209 A HN 1.177 nan 8.150 nan 0.000 0.490 210 V N 3.445 123.274 119.914 -0.142 0.000 2.384 210 V HA 0.260 4.380 4.120 0.001 0.000 0.287 210 V C -0.476 175.533 176.094 -0.142 0.000 1.020 210 V CA -0.513 61.691 62.300 -0.160 0.000 0.850 210 V CB 1.234 32.979 31.823 -0.131 0.000 0.987 210 V HN 0.638 nan 8.190 nan 0.000 0.436 211 I N 4.922 125.370 120.570 -0.204 0.000 2.304 211 I HA 0.498 4.669 4.170 0.001 0.000 0.291 211 I C 0.069 176.018 176.117 -0.281 0.000 1.018 211 I CA 0.154 61.302 61.300 -0.253 0.000 1.260 211 I CB 0.818 38.583 38.000 -0.391 0.000 1.390 211 I HN 0.717 nan 8.210 nan 0.000 0.475 212 N N 3.923 122.547 118.700 -0.127 0.000 2.934 212 N HA 0.291 5.032 4.740 0.001 0.000 0.253 212 N C -0.817 174.849 175.510 0.261 0.000 1.466 212 N CA -0.755 52.296 53.050 0.003 0.000 0.858 212 N CB 1.308 39.810 38.487 0.025 0.000 1.459 212 N HN 0.285 nan 8.380 nan 0.000 0.532 213 K N 0.981 121.558 120.400 0.295 0.000 2.524 213 K HA 0.100 4.421 4.320 0.001 0.000 0.279 213 K C -0.151 176.602 176.600 0.256 0.000 0.993 213 K CA -0.111 56.341 56.287 0.276 0.000 1.030 213 K CB -0.176 32.390 32.500 0.110 0.000 0.891 213 K HN 0.516 nan 8.250 nan 0.000 0.488 214 I N 4.190 124.868 120.570 0.180 0.000 2.989 214 I HA 0.023 4.193 4.170 0.001 0.000 0.311 214 I C 1.292 177.536 176.117 0.212 0.000 1.221 214 I CA 2.396 63.783 61.300 0.146 0.000 1.449 214 I CB -0.079 37.960 38.000 0.066 0.000 1.325 214 I HN 0.866 nan 8.210 nan 0.000 0.557 215 G N 3.526 112.392 108.800 0.110 0.000 2.259 215 G HA2 -0.312 3.648 3.960 0.001 0.000 0.217 215 G HA3 -0.312 3.648 3.960 0.001 0.000 0.217 215 G C 0.963 175.743 174.900 -0.201 0.000 1.001 215 G CA 0.366 45.452 45.100 -0.023 0.000 0.627 215 G HN 0.666 nan 8.290 nan 0.000 0.501 216 T N 1.418 115.943 114.554 -0.048 0.000 2.684 216 T HA 0.099 4.450 4.350 0.001 0.000 0.267 216 T C 2.745 177.420 174.700 -0.041 0.000 1.036 216 T CA 2.666 64.737 62.100 -0.048 0.000 1.148 216 T CB -0.464 68.463 68.868 0.097 0.000 0.863 216 T HN 1.225 nan 8.240 nan 0.000 0.436 217 A N 0.932 123.758 122.820 0.011 0.000 1.933 217 A HA 0.050 4.371 4.320 0.001 0.000 0.218 217 A C 2.327 179.924 177.584 0.022 0.000 1.175 217 A CA 1.030 53.099 52.037 0.053 0.000 0.628 217 A CB -0.823 18.224 19.000 0.079 0.000 0.814 217 A HN 0.459 nan 8.150 nan 0.000 0.444 218 L N -0.590 120.616 121.223 -0.028 0.000 2.017 218 L HA -0.184 4.156 4.340 0.001 0.000 0.208 218 L C 2.524 179.339 176.870 -0.093 0.000 1.073 218 L CA 1.532 56.339 54.840 -0.055 0.000 0.745 218 L CB -0.361 41.660 42.059 -0.064 0.000 0.894 218 L HN 0.420 nan 8.230 nan 0.000 0.432 219 I N -0.388 120.105 120.570 -0.129 0.000 2.127 219 I HA -0.333 3.838 4.170 0.001 0.000 0.241 219 I C 2.750 178.809 176.117 -0.097 0.000 1.075 219 I CA 1.336 62.559 61.300 -0.129 0.000 1.334 219 I CB -0.459 37.433 38.000 -0.179 0.000 1.040 219 I HN 0.258 nan 8.210 nan 0.000 0.405 220 A N 0.605 123.383 122.820 -0.070 0.000 1.940 220 A HA -0.213 4.107 4.320 0.001 0.000 0.219 220 A C 2.396 179.883 177.584 -0.162 0.000 1.176 220 A CA 1.422 53.432 52.037 -0.046 0.000 0.631 220 A CB -0.848 18.184 19.000 0.052 0.000 0.814 220 A HN 0.465 nan 8.150 nan 0.000 0.446 221 L N -0.828 120.243 121.223 -0.254 0.000 1.989 221 L HA -0.168 4.172 4.340 0.001 0.000 0.211 221 L C 2.684 179.356 176.870 -0.331 0.000 1.071 221 L CA 2.467 56.969 54.840 -0.564 0.000 0.749 221 L CB -0.689 41.166 42.059 -0.340 0.000 0.890 221 L HN 0.462 nan 8.230 nan 0.000 0.431 222 T N -0.864 113.597 114.554 -0.154 0.000 2.995 222 T HA -0.035 4.315 4.350 0.001 0.000 0.269 222 T C 1.679 176.399 174.700 0.033 0.000 1.091 222 T CA 1.024 63.108 62.100 -0.028 0.000 1.128 222 T CB -0.003 68.849 68.868 -0.028 0.000 0.891 222 T HN 0.528 nan 8.240 nan 0.000 0.492 223 A N 1.059 123.851 122.820 -0.047 0.000 1.897 223 A HA 0.060 4.381 4.320 0.001 0.000 0.215 223 A C 2.194 179.791 177.584 0.021 0.000 1.181 223 A CA 1.825 53.857 52.037 -0.008 0.000 0.620 223 A CB -0.525 18.458 19.000 -0.029 0.000 0.821 223 A HN 0.437 nan 8.150 nan 0.000 0.443 224 K N 0.520 120.882 120.400 -0.063 0.000 2.026 224 K HA -0.165 4.156 4.320 0.001 0.000 0.208 224 K C 1.937 178.517 176.600 -0.034 0.000 1.048 224 K CA 1.974 58.226 56.287 -0.059 0.000 0.929 224 K CB -0.427 31.968 32.500 -0.176 0.000 0.713 224 K HN 0.562 nan 8.250 nan 0.000 0.439 225 E N -0.623 119.540 120.200 -0.062 0.000 2.187 225 E HA -0.250 4.101 4.350 0.001 0.000 0.199 225 E C 1.086 177.613 176.600 -0.121 0.000 1.004 225 E CA 1.305 57.660 56.400 -0.076 0.000 0.813 225 E CB -0.055 29.618 29.700 -0.046 0.000 0.736 225 E HN 0.566 nan 8.360 nan 0.000 0.468 226 H N -1.048 117.999 119.070 -0.038 0.000 2.586 226 H HA 0.193 4.749 4.556 0.001 0.000 0.273 226 H C 0.134 175.471 175.328 0.015 0.000 0.997 226 H CA 0.080 56.121 56.048 -0.012 0.000 1.177 226 H CB 0.740 30.495 29.762 -0.011 0.000 1.471 226 H HN 0.015 nan 8.280 nan 0.000 0.538 227 R N 0.180 120.750 120.500 0.115 0.000 3.651 227 R HA -0.117 4.224 4.340 0.001 0.000 0.292 227 R C -0.642 175.749 176.300 0.151 0.000 1.161 227 R CA 0.126 56.294 56.100 0.115 0.000 0.787 227 R CB -2.898 27.462 30.300 0.099 0.000 1.249 227 R HN 0.040 nan 8.270 nan 0.000 0.476 228 V N 1.318 121.317 119.914 0.142 0.000 2.461 228 V HA 0.135 4.255 4.120 0.001 0.000 0.275 228 V C 1.197 177.405 176.094 0.189 0.000 1.047 228 V CA -0.779 61.614 62.300 0.154 0.000 0.955 228 V CB 1.162 33.043 31.823 0.097 0.000 0.988 228 V HN 0.326 nan 8.190 nan 0.000 0.471 229 W N 4.985 126.306 121.300 0.035 0.000 2.443 229 W HA 0.031 4.691 4.660 0.001 0.000 0.335 229 W C -0.372 176.166 176.519 0.032 0.000 1.382 229 W CA 0.294 57.660 57.345 0.035 0.000 1.305 229 W CB 0.543 30.022 29.460 0.033 0.000 1.283 229 W HN 0.509 nan 8.180 nan 0.000 0.567 230 T N 8.464 122.787 114.554 -0.386 0.000 2.786 230 T HA 0.458 4.808 4.350 0.001 0.000 0.283 230 T C 0.057 174.526 174.700 -0.386 0.000 0.992 230 T CA -0.522 61.416 62.100 -0.271 0.000 0.954 230 T CB 1.014 69.781 68.868 -0.168 0.000 0.934 230 T HN 0.287 nan 8.240 nan 0.000 0.440 231 M N 3.979 123.471 119.600 -0.180 0.000 2.465 231 M HA 0.569 5.049 4.480 0.001 0.000 0.316 231 M C -1.063 175.203 176.300 -0.058 0.000 1.121 231 M CA -1.064 54.163 55.300 -0.121 0.000 0.934 231 M CB 2.170 34.781 32.600 0.019 0.000 1.692 231 M HN 0.238 nan 8.290 nan 0.000 0.444 232 I N 2.245 122.778 120.570 -0.062 0.000 2.389 232 I HA 0.472 4.643 4.170 0.001 0.000 0.288 232 I C -0.115 175.988 176.117 -0.024 0.000 0.999 232 I CA -0.662 60.609 61.300 -0.048 0.000 1.129 232 I CB 1.465 39.416 38.000 -0.081 0.000 1.288 232 I HN 0.783 nan 8.210 nan 0.000 0.444 233 A N 5.925 128.740 122.820 -0.008 0.000 2.269 233 A HA 0.834 5.155 4.320 0.001 0.000 0.302 233 A C -0.039 177.540 177.584 -0.009 0.000 1.266 233 A CA -0.274 51.769 52.037 0.009 0.000 0.894 233 A CB 0.423 19.436 19.000 0.021 0.000 1.147 233 A HN 0.886 nan 8.150 nan 0.000 0.537 234 A N 3.301 126.125 122.820 0.007 0.000 2.517 234 A HA 0.649 4.969 4.320 0.001 0.000 0.297 234 A C -0.721 176.876 177.584 0.020 0.000 1.050 234 A CA -0.724 51.312 52.037 -0.002 0.000 0.694 234 A CB 0.742 19.720 19.000 -0.035 0.000 1.277 234 A HN 0.753 nan 8.150 nan 0.000 0.400 235 E N 0.650 120.778 120.200 -0.120 0.000 2.383 235 E HA 0.338 4.688 4.350 0.001 0.000 0.264 235 E C 1.532 178.009 176.600 -0.205 0.000 1.050 235 E CA 0.544 56.734 56.400 -0.349 0.000 0.896 235 E CB 0.582 29.729 29.700 -0.921 0.000 0.982 235 E HN 0.748 nan 8.360 nan 0.000 0.424 236 T N -0.512 113.907 114.554 -0.225 0.000 2.737 236 T HA -0.292 4.058 4.350 0.001 0.000 0.269 236 T C 1.518 176.454 174.700 0.394 0.000 1.040 236 T CA 1.678 63.743 62.100 -0.059 0.000 1.142 236 T CB -0.673 68.126 68.868 -0.116 0.000 0.861 236 T HN 0.621 nan 8.240 nan 0.000 0.456 237 Y N 0.995 121.588 120.300 0.487 0.000 2.584 237 Y HA 0.452 5.002 4.550 0.001 0.000 0.317 237 Y C 1.873 177.911 175.900 0.229 0.000 1.208 237 Y CA -0.619 57.705 58.100 0.373 0.000 1.299 237 Y CB -0.676 38.002 38.460 0.363 0.000 1.047 237 Y HN 0.141 nan 8.280 nan 0.000 0.506 238 K N 0.002 120.570 120.400 0.281 0.000 2.358 238 K HA 0.181 4.501 4.320 0.001 0.000 0.197 238 K C -0.611 176.067 176.600 0.128 0.000 1.025 238 K CA -0.304 56.070 56.287 0.144 0.000 1.104 238 K CB 0.189 32.696 32.500 0.012 0.000 0.855 238 K HN 0.191 nan 8.250 nan 0.000 0.531 239 F N 0.840 120.838 119.950 0.079 0.000 2.456 239 F HA 0.107 4.635 4.527 0.001 0.000 0.358 239 F C 0.704 176.568 175.800 0.107 0.000 1.095 239 F CA -0.409 57.637 58.000 0.076 0.000 1.216 239 F CB 0.534 39.607 39.000 0.121 0.000 1.125 239 F HN 0.019 nan 8.300 nan 0.000 0.549 240 H N 4.349 123.401 119.070 -0.030 0.000 2.622 240 H HA 0.314 4.870 4.556 0.001 0.000 0.363 240 H C -1.889 173.301 175.328 -0.230 0.000 1.151 240 H CA -2.291 53.691 56.048 -0.109 0.000 1.184 240 H CB 2.183 31.884 29.762 -0.102 0.000 1.643 240 H HN 0.154 nan 8.280 nan 0.000 0.531 241 P HA -0.006 nan 4.420 nan 0.000 0.241 241 P C -0.479 176.644 177.300 -0.295 0.000 1.191 241 P CA 0.441 63.152 63.100 -0.648 0.000 0.771 241 P CB 0.948 32.173 31.700 -0.791 0.000 0.929 242 E N 0.140 120.235 120.200 -0.175 0.000 2.330 242 E HA 0.352 4.703 4.350 0.001 0.000 0.256 242 E C 0.582 177.174 176.600 -0.013 0.000 1.146 242 E CA -0.433 55.946 56.400 -0.036 0.000 0.945 242 E CB 0.268 29.993 29.700 0.041 0.000 1.182 242 E HN -0.003 nan 8.360 nan 0.000 0.480 243 T N -1.732 112.826 114.554 0.007 0.000 2.950 243 T HA 0.484 4.835 4.350 0.001 0.000 0.288 243 T C 0.595 175.295 174.700 0.000 0.000 1.035 243 T CA -0.864 61.234 62.100 -0.003 0.000 1.028 243 T CB 0.788 69.658 68.868 0.004 0.000 1.109 243 T HN 0.367 nan 8.240 nan 0.000 0.514 244 M N -0.024 119.567 119.600 -0.015 0.000 7.319 244 M HA -0.224 4.257 4.480 0.001 0.000 0.329 244 M C 1.409 177.700 176.300 -0.016 0.000 0.480 244 M CA 1.183 56.474 55.300 -0.014 0.000 1.311 244 M CB -2.190 30.411 32.600 0.001 0.000 0.421 244 M HN 0.657 nan 8.290 nan 0.000 0.888 245 L N 0.350 121.576 121.223 0.005 0.000 2.156 245 L HA 0.034 4.375 4.340 0.001 0.000 0.208 245 L C 1.799 178.676 176.870 0.012 0.000 1.095 245 L CA 2.185 57.030 54.840 0.009 0.000 0.770 245 L CB -1.707 40.380 42.059 0.047 0.000 0.914 245 L HN 1.094 nan 8.230 nan 0.000 0.439 246 G N 0.825 109.649 108.800 0.040 0.000 2.176 246 G HA2 -0.276 3.684 3.960 0.001 0.000 0.252 246 G HA3 -0.276 3.684 3.960 0.001 0.000 0.252 246 G C 0.205 175.151 174.900 0.077 0.000 1.024 246 G CA 0.884 46.034 45.100 0.083 0.000 0.755 246 G HN 0.585 nan 8.290 nan 0.000 0.507 253 M N 3.664 123.180 119.600 -0.141 0.000 2.113 253 M HA 0.453 4.933 4.480 0.001 0.000 0.352 253 M C 0.273 176.493 176.300 -0.133 0.000 1.170 253 M CA -0.181 55.028 55.300 -0.153 0.000 1.053 253 M CB 0.744 33.237 32.600 -0.178 0.000 1.601 253 M HN 0.446 nan 8.290 nan 0.000 0.459 254 R N 0.656 121.075 120.500 -0.134 0.000 2.541 254 R HA 0.227 4.568 4.340 0.001 0.000 0.263 254 R C -0.268 175.986 176.300 -0.076 0.000 1.112 254 R CA -0.828 55.205 56.100 -0.112 0.000 1.170 254 R CB 0.646 30.869 30.300 -0.129 0.000 1.167 254 R HN 0.511 nan 8.270 nan 0.000 0.582 255 D N 1.347 121.710 120.400 -0.062 0.000 2.434 255 D HA 0.014 4.655 4.640 0.001 0.000 0.252 255 D C -1.626 174.651 176.300 -0.039 0.000 1.185 255 D CA -1.697 52.276 54.000 -0.045 0.000 0.886 255 D CB 1.085 41.861 40.800 -0.041 0.000 1.148 255 D HN 0.106 nan 8.370 nan 0.000 0.483 256 P HA -0.179 nan 4.420 nan 0.000 0.217 256 P C 1.106 178.371 177.300 -0.058 0.000 1.148 256 P CA 1.800 64.888 63.100 -0.021 0.000 0.834 256 P CB -0.043 31.654 31.700 -0.005 0.000 0.783 257 T N -4.040 110.477 114.554 -0.062 0.000 3.098 257 T HA -0.066 4.284 4.350 0.001 0.000 0.266 257 T C 1.622 176.291 174.700 -0.052 0.000 1.145 257 T CA 0.734 62.790 62.100 -0.074 0.000 1.092 257 T CB -0.633 68.198 68.868 -0.062 0.000 0.908 257 T HN 0.200 nan 8.240 nan 0.000 0.526 258 E N 0.300 120.474 120.200 -0.044 0.000 2.152 258 E HA -0.025 4.325 4.350 0.001 0.000 0.192 258 E C 1.933 178.509 176.600 -0.041 0.000 0.983 258 E CA 0.682 57.063 56.400 -0.032 0.000 0.818 258 E CB 0.075 29.747 29.700 -0.046 0.000 0.758 258 E HN 0.433 nan 8.360 nan 0.000 0.467 259 V N 0.785 120.663 119.914 -0.060 0.000 2.374 259 V HA -0.031 4.089 4.120 0.001 0.000 0.241 259 V C 0.872 176.924 176.094 -0.069 0.000 1.034 259 V CA 0.742 63.001 62.300 -0.069 0.000 1.037 259 V CB 0.249 32.042 31.823 -0.050 0.000 0.682 259 V HN 0.163 nan 8.190 nan 0.000 0.463 260 I N 1.523 122.014 120.570 -0.132 0.000 2.390 260 I HA 0.418 4.588 4.170 0.001 0.000 0.283 260 I C -2.764 173.228 176.117 -0.208 0.000 1.016 260 I CA -2.972 58.184 61.300 -0.239 0.000 1.151 260 I CB 0.751 38.416 38.000 -0.558 0.000 1.293 260 I HN 0.100 nan 8.210 nan 0.000 0.458 261 P HA -0.022 nan 4.420 nan 0.000 0.264 261 P C 1.135 178.351 177.300 -0.139 0.000 1.179 261 P CA 0.268 63.312 63.100 -0.093 0.000 0.763 261 P CB 1.086 32.759 31.700 -0.045 0.000 0.806 262 E N 2.195 122.334 120.200 -0.102 0.000 2.065 262 E HA -0.340 4.011 4.350 0.001 0.000 0.201 262 E C 0.816 177.357 176.600 -0.098 0.000 1.016 262 E CA 1.940 58.281 56.400 -0.100 0.000 0.818 262 E CB -0.202 29.461 29.700 -0.062 0.000 0.749 262 E HN 0.418 nan 8.360 nan 0.000 0.453 263 D N -0.175 120.183 120.400 -0.070 0.000 2.221 263 D HA -0.188 4.453 4.640 0.001 0.000 0.204 263 D C 1.753 178.017 176.300 -0.060 0.000 0.982 263 D CA 1.359 55.329 54.000 -0.050 0.000 0.857 263 D CB -0.168 40.614 40.800 -0.029 0.000 0.934 263 D HN 0.479 nan 8.370 nan 0.000 0.475 264 E N -0.418 119.716 120.200 -0.110 0.000 2.166 264 E HA -0.057 4.294 4.350 0.001 0.000 0.192 264 E C 1.895 178.303 176.600 -0.321 0.000 0.967 264 E CA -0.044 56.275 56.400 -0.135 0.000 0.840 264 E CB -0.045 29.577 29.700 -0.130 0.000 0.795 264 E HN 0.049 nan 8.360 nan 0.000 0.470 265 L N 2.126 123.080 121.223 -0.448 0.000 2.201 265 L HA -0.108 4.232 4.340 0.001 0.000 0.212 265 L C 2.113 178.857 176.870 -0.211 0.000 1.105 265 L CA 1.802 56.301 54.840 -0.569 0.000 0.775 265 L CB -0.333 41.459 42.059 -0.445 0.000 0.913 265 L HN 0.148 nan 8.230 nan 0.000 0.440 266 K N -2.935 117.401 120.400 -0.107 0.000 2.442 266 K HA -0.061 4.259 4.320 0.001 0.000 0.198 266 K C 1.380 178.005 176.600 0.042 0.000 1.042 266 K CA 1.428 57.704 56.287 -0.019 0.000 0.958 266 K CB -0.484 32.005 32.500 -0.018 0.000 0.766 266 K HN 0.144 nan 8.250 nan 0.000 0.474 267 T N 0.402 115.000 114.554 0.072 0.000 3.065 267 T HA 0.045 4.396 4.350 0.001 0.000 0.252 267 T C -0.586 174.322 174.700 0.347 0.000 1.099 267 T CA -0.018 62.189 62.100 0.179 0.000 1.063 267 T CB 0.011 68.995 68.868 0.193 0.000 0.948 267 T HN 0.238 nan 8.240 nan 0.000 0.506 268 W N 3.407 124.709 121.300 0.004 0.000 2.316 268 W HA 0.405 5.066 4.660 0.001 0.000 0.321 268 W C -2.231 174.288 176.519 0.001 0.000 1.203 268 W CA -3.429 53.917 57.345 0.001 0.000 1.214 268 W CB -0.309 29.152 29.460 0.001 0.000 1.169 268 W HN -0.064 nan 8.180 nan 0.000 0.561 269 P HA 0.026 nan 4.420 nan 0.000 0.266 269 P C 0.185 177.556 177.300 0.119 0.000 1.195 269 P CA 0.095 63.252 63.100 0.095 0.000 0.768 269 P CB 0.996 32.709 31.700 0.022 0.000 0.838 270 K N 1.459 121.912 120.400 0.088 0.000 2.360 270 K HA -0.141 4.180 4.320 0.001 0.000 0.201 270 K C 1.763 178.406 176.600 0.072 0.000 1.046 270 K CA 1.059 57.396 56.287 0.083 0.000 0.940 270 K CB -0.603 31.932 32.500 0.059 0.000 0.748 270 K HN 0.478 nan 8.250 nan 0.000 0.465 271 N N 0.333 119.064 118.700 0.050 0.000 2.348 271 N HA -0.077 4.663 4.740 0.001 0.000 0.185 271 N C -0.373 175.148 175.510 0.019 0.000 1.019 271 N CA 0.365 53.429 53.050 0.023 0.000 0.880 271 N CB 0.151 38.636 38.487 -0.002 0.000 0.965 271 N HN 0.131 nan 8.380 nan 0.000 0.437 272 I N 1.260 121.865 120.570 0.058 0.000 2.321 272 I HA 0.155 4.326 4.170 0.001 0.000 0.291 272 I C -0.553 175.633 176.117 0.115 0.000 0.998 272 I CA -0.334 61.009 61.300 0.071 0.000 1.227 272 I CB 1.602 39.691 38.000 0.148 0.000 1.368 272 I HN -0.028 nan 8.210 nan 0.000 0.466 273 E N 5.400 125.622 120.200 0.036 0.000 2.134 273 E HA 0.350 4.701 4.350 0.001 0.000 0.278 273 E C -1.024 175.610 176.600 0.056 0.000 0.959 273 E CA -0.660 55.792 56.400 0.087 0.000 0.783 273 E CB 2.257 32.032 29.700 0.126 0.000 1.095 273 E HN 0.293 nan 8.360 nan 0.000 0.399 274 V N 4.462 124.484 119.914 0.179 0.000 2.408 274 V HA 0.109 4.230 4.120 0.001 0.000 0.267 274 V C -0.681 175.625 176.094 0.353 0.000 1.047 274 V CA -0.466 61.939 62.300 0.175 0.000 0.937 274 V CB -0.084 31.795 31.823 0.093 0.000 0.999 274 V HN 0.595 nan 8.190 nan 0.000 0.472 275 W N 3.956 125.264 121.300 0.013 0.000 2.349 275 W HA 0.445 5.106 4.660 0.001 0.000 0.309 275 W C 0.386 176.890 176.519 -0.024 0.000 1.083 275 W CA -1.324 56.017 57.345 -0.007 0.000 1.224 275 W CB 0.789 30.249 29.460 0.000 0.000 1.256 275 W HN 0.524 nan 8.180 nan 0.000 0.461 276 N N 5.251 124.036 118.700 0.141 0.000 2.918 276 N HA 0.267 5.008 4.740 0.001 0.000 0.270 276 N C -2.713 172.776 175.510 -0.034 0.000 1.536 276 N CA -1.979 51.091 53.050 0.034 0.000 0.877 276 N CB 0.879 39.360 38.487 -0.009 0.000 1.190 276 N HN -0.026 nan 8.380 nan 0.000 0.492 277 P HA 0.110 nan 4.420 nan 0.000 0.271 277 P C 0.265 177.475 177.300 -0.150 0.000 1.216 277 P CA -0.105 62.947 63.100 -0.079 0.000 0.776 277 P CB 1.553 33.245 31.700 -0.014 0.000 0.881 278 A N 3.181 125.811 122.820 -0.318 0.000 1.874 278 A HA 0.099 4.420 4.320 0.001 0.000 0.214 278 A C 0.585 177.866 177.584 -0.505 0.000 1.189 278 A CA 1.202 52.891 52.037 -0.580 0.000 0.615 278 A CB -0.602 17.736 19.000 -1.103 0.000 0.830 278 A HN 0.520 nan 8.150 nan 0.000 0.443 279 F N -0.609 119.339 119.950 -0.003 0.000 2.618 279 F HA 0.574 5.102 4.527 0.001 0.000 0.332 279 F C -0.455 175.351 175.800 0.009 0.000 1.061 279 F CA -1.857 56.144 58.000 0.003 0.000 0.974 279 F CB 1.163 40.156 39.000 -0.012 0.000 1.310 279 F HN 0.234 nan 8.300 nan 0.000 0.491 280 D N -1.293 119.252 120.400 0.241 0.000 2.552 280 D HA 0.594 5.235 4.640 0.001 0.000 0.239 280 D C -1.602 174.752 176.300 0.090 0.000 1.139 280 D CA -0.694 53.385 54.000 0.133 0.000 0.914 280 D CB 1.655 42.515 40.800 0.099 0.000 1.461 280 D HN 0.253 nan 8.370 nan 0.000 0.462 281 V N 0.513 120.458 119.914 0.052 0.000 2.370 281 V HA 0.461 4.582 4.120 0.001 0.000 0.283 281 V C 0.051 176.148 176.094 0.004 0.000 1.023 281 V CA -0.564 61.741 62.300 0.009 0.000 0.857 281 V CB 1.300 33.121 31.823 -0.004 0.000 0.985 281 V HN 0.668 nan 8.190 nan 0.000 0.443 282 T N 8.173 122.718 114.554 -0.015 0.000 2.743 282 T HA 0.350 4.700 4.350 0.001 0.000 0.293 282 T C -2.480 172.172 174.700 -0.079 0.000 0.945 282 T CA -1.022 61.076 62.100 -0.004 0.000 1.030 282 T CB 1.383 70.257 68.868 0.010 0.000 0.912 282 T HN 0.416 nan 8.240 nan 0.000 0.483 283 P HA 0.114 nan 4.420 nan 0.000 0.269 283 P C -1.629 175.519 177.300 -0.253 0.000 1.209 283 P CA -1.412 61.517 63.100 -0.285 0.000 0.776 283 P CB 0.313 31.667 31.700 -0.576 0.000 0.876 284 P HA -0.191 nan 4.420 nan 0.000 0.219 284 P C 0.859 178.092 177.300 -0.112 0.000 1.146 284 P CA 1.514 64.543 63.100 -0.119 0.000 0.808 284 P CB -0.042 31.620 31.700 -0.063 0.000 0.779 285 E N -1.139 118.950 120.200 -0.186 0.000 2.472 285 E HA -0.147 4.203 4.350 0.001 0.000 0.200 285 E C 0.748 177.374 176.600 0.044 0.000 1.046 285 E CA 0.859 57.193 56.400 -0.109 0.000 0.871 285 E CB -0.835 28.779 29.700 -0.143 0.000 0.806 285 E HN 0.378 nan 8.360 nan 0.000 0.533 286 Y N 0.350 120.622 120.300 -0.046 0.000 2.507 286 Y HA 0.297 4.848 4.550 0.001 0.000 0.254 286 Y C 0.466 176.307 175.900 -0.097 0.000 1.171 286 Y CA -1.055 57.011 58.100 -0.057 0.000 1.238 286 Y CB 0.588 39.021 38.460 -0.044 0.000 1.148 286 Y HN -0.230 nan 8.280 nan 0.000 0.525 287 V N 0.936 120.855 119.914 0.007 0.000 2.444 287 V HA 0.211 4.331 4.120 0.001 0.000 0.294 287 V C 0.422 176.398 176.094 -0.196 0.000 1.022 287 V CA -0.879 61.357 62.300 -0.106 0.000 0.850 287 V CB 2.041 33.799 31.823 -0.108 0.000 0.992 287 V HN 0.120 nan 8.190 nan 0.000 0.426 288 D N 2.443 122.619 120.400 -0.374 0.000 2.091 288 D HA -0.011 4.630 4.640 0.001 0.000 0.199 288 D C 0.570 176.605 176.300 -0.441 0.000 0.980 288 D CA 1.726 55.380 54.000 -0.576 0.000 0.831 288 D CB 0.681 40.655 40.800 -1.376 0.000 0.987 288 D HN 0.528 nan 8.370 nan 0.000 0.460 289 V N -1.898 117.777 119.914 -0.398 0.000 3.147 289 V HA 0.522 4.643 4.120 0.001 0.000 0.306 289 V C -0.877 175.140 176.094 -0.129 0.000 1.209 289 V CA -1.109 61.074 62.300 -0.196 0.000 1.023 289 V CB 2.536 34.324 31.823 -0.058 0.000 1.059 289 V HN -0.122 nan 8.190 nan 0.000 0.435 290 I N 3.520 124.046 120.570 -0.072 0.000 2.378 290 I HA 0.464 4.635 4.170 0.001 0.000 0.291 290 I C -0.678 175.441 176.117 0.003 0.000 0.992 290 I CA -0.709 60.577 61.300 -0.023 0.000 1.154 290 I CB 1.870 39.893 38.000 0.038 0.000 1.315 290 I HN 0.458 nan 8.210 nan 0.000 0.448 291 I N 5.717 126.297 120.570 0.018 0.000 2.291 291 I HA 0.232 4.402 4.170 0.001 0.000 0.292 291 I C 0.474 176.602 176.117 0.018 0.000 1.064 291 I CA 0.163 61.477 61.300 0.023 0.000 1.269 291 I CB 0.403 38.452 38.000 0.081 0.000 1.418 291 I HN 0.533 nan 8.210 nan 0.000 0.485 292 T N 5.072 119.590 114.554 -0.060 0.000 2.936 292 T HA 0.237 4.587 4.350 0.001 0.000 0.282 292 T C 1.192 175.859 174.700 -0.054 0.000 1.003 292 T CA -0.447 61.607 62.100 -0.077 0.000 1.005 292 T CB 1.546 70.312 68.868 -0.171 0.000 1.097 292 T HN 0.480 nan 8.240 nan 0.000 0.532 293 E N 0.600 120.786 120.200 -0.024 0.000 2.274 293 E HA -0.081 4.270 4.350 0.001 0.000 0.194 293 E C 1.679 178.366 176.600 0.145 0.000 0.996 293 E CA 0.640 57.099 56.400 0.099 0.000 0.840 293 E CB -0.195 29.517 29.700 0.019 0.000 0.772 293 E HN 0.545 nan 8.360 nan 0.000 0.491 294 R N 0.015 120.469 120.500 -0.077 0.000 2.388 294 R HA 0.448 4.789 4.340 0.001 0.000 0.247 294 R C 0.513 176.535 176.300 -0.463 0.000 0.931 294 R CA 0.267 56.294 56.100 -0.121 0.000 1.082 294 R CB 0.286 30.514 30.300 -0.119 0.000 1.135 294 R HN 0.067 nan 8.270 nan 0.000 0.525 295 G N 0.771 108.967 108.800 -1.007 0.000 2.353 295 G HA2 -0.036 3.925 3.960 0.001 0.000 0.615 295 G HA3 -0.036 3.925 3.960 0.001 0.000 0.615 295 G C -1.102 173.369 174.900 -0.716 0.000 1.280 295 G CA -0.843 43.356 45.100 -1.502 0.000 1.000 295 G HN 0.097 nan 8.290 nan 0.000 0.516 296 I N 1.398 121.669 120.570 -0.498 0.000 2.395 296 I HA 0.585 4.755 4.170 0.001 0.000 0.289 296 I C 0.864 176.895 176.117 -0.143 0.000 1.023 296 I CA -0.527 60.658 61.300 -0.192 0.000 1.350 296 I CB 0.934 38.910 38.000 -0.040 0.000 1.409 296 I HN 0.684 nan 8.210 nan 0.000 0.507 297 I N 5.306 125.809 120.570 -0.112 0.000 2.969 297 I HA 0.677 4.847 4.170 0.001 0.000 0.307 297 I C -2.868 173.152 176.117 -0.162 0.000 1.149 297 I CA -2.448 58.776 61.300 -0.128 0.000 1.008 297 I CB 2.606 40.530 38.000 -0.127 0.000 1.232 297 I HN 0.200 nan 8.210 nan 0.000 0.435 298 P HA 0.333 nan 4.420 nan 0.000 0.276 298 P C -2.405 174.632 177.300 -0.439 0.000 1.244 298 P CA -1.448 61.390 63.100 -0.437 0.000 0.801 298 P CB 0.561 31.775 31.700 -0.809 0.000 1.006 299 P HA -0.187 nan 4.420 nan 0.000 0.216 299 P C 1.282 178.517 177.300 -0.108 0.000 1.154 299 P CA 1.791 64.792 63.100 -0.165 0.000 0.865 299 P CB -0.741 30.895 31.700 -0.107 0.000 0.789 300 Y N -2.140 118.162 120.300 0.003 0.000 2.619 300 Y HA 0.404 4.955 4.550 0.001 0.000 0.308 300 Y C 1.590 177.512 175.900 0.037 0.000 1.192 300 Y CA -0.115 57.992 58.100 0.012 0.000 1.319 300 Y CB -1.503 36.959 38.460 0.003 0.000 1.030 300 Y HN -0.145 nan 8.280 nan 0.000 0.517 301 A N 0.145 122.921 122.820 -0.074 0.000 2.348 301 A HA 0.601 4.922 4.320 0.001 0.000 0.224 301 A C 2.148 179.779 177.584 0.078 0.000 1.227 301 A CA 0.372 52.420 52.037 0.017 0.000 0.885 301 A CB -0.677 18.257 19.000 -0.110 0.000 0.933 301 A HN 0.514 nan 8.150 nan 0.000 0.506 302 A N 0.385 123.300 122.820 0.158 0.000 1.940 302 A HA -0.161 4.160 4.320 0.001 0.000 0.219 302 A C 1.949 179.661 177.584 0.214 0.000 1.176 302 A CA 1.613 53.861 52.037 0.351 0.000 0.631 302 A CB -0.494 18.665 19.000 0.265 0.000 0.814 302 A HN 0.578 nan 8.150 nan 0.000 0.446 303 I N -0.671 119.979 120.570 0.135 0.000 2.493 303 I HA -0.189 3.982 4.170 0.001 0.000 0.254 303 I C 1.392 177.598 176.117 0.147 0.000 1.160 303 I CA 1.391 62.764 61.300 0.122 0.000 1.445 303 I CB -0.148 37.953 38.000 0.169 0.000 1.086 303 I HN 0.277 nan 8.210 nan 0.000 0.433 304 D N 0.720 121.178 120.400 0.097 0.000 2.149 304 D HA -0.129 4.511 4.640 0.001 0.000 0.201 304 D C 2.194 178.482 176.300 -0.020 0.000 0.972 304 D CA 1.019 55.050 54.000 0.052 0.000 0.835 304 D CB 0.068 40.886 40.800 0.029 0.000 0.966 304 D HN 0.275 nan 8.370 nan 0.000 0.476 305 I N 1.098 121.611 120.570 -0.095 0.000 2.226 305 I HA -0.183 3.988 4.170 0.001 0.000 0.245 305 I C 2.552 178.561 176.117 -0.179 0.000 1.100 305 I CA 0.705 61.849 61.300 -0.261 0.000 1.374 305 I CB -1.013 36.604 38.000 -0.638 0.000 1.057 305 I HN 0.041 nan 8.210 nan 0.000 0.413 306 L N 0.022 121.251 121.223 0.009 0.000 2.046 306 L HA -0.226 4.115 4.340 0.001 0.000 0.208 306 L C 2.818 179.822 176.870 0.224 0.000 1.077 306 L CA 1.418 56.364 54.840 0.178 0.000 0.747 306 L CB -0.610 41.454 42.059 0.009 0.000 0.896 306 L HN 0.240 nan 8.230 nan 0.000 0.432 307 R N 0.347 120.972 120.500 0.209 0.000 2.061 307 R HA -0.190 4.151 4.340 0.001 0.000 0.230 307 R C 2.216 178.504 176.300 -0.020 0.000 1.140 307 R CA 1.654 57.840 56.100 0.143 0.000 0.940 307 R CB -0.080 30.300 30.300 0.133 0.000 0.839 307 R HN 0.130 nan 8.270 nan 0.000 0.429 308 E N 0.277 120.444 120.200 -0.055 0.000 2.110 308 E HA -0.144 4.206 4.350 0.001 0.000 0.193 308 E C 1.925 178.427 176.600 -0.163 0.000 0.988 308 E CA 1.320 57.667 56.400 -0.088 0.000 0.804 308 E CB 0.104 29.756 29.700 -0.079 0.000 0.745 308 E HN 0.343 nan 8.360 nan 0.000 0.458 309 E N -0.981 119.023 120.200 -0.326 0.000 2.102 309 E HA -0.011 4.339 4.350 0.001 0.000 0.190 309 E C 0.555 176.813 176.600 -0.570 0.000 0.971 309 E CA 0.625 56.692 56.400 -0.555 0.000 0.821 309 E CB 0.079 29.109 29.700 -1.117 0.000 0.777 309 E HN 0.282 nan 8.360 nan 0.000 0.460 310 F N -0.059 119.942 119.950 0.085 0.000 2.791 310 F HA 0.389 4.916 4.527 0.001 0.000 0.308 310 F C 1.265 176.955 175.800 -0.183 0.000 1.138 310 F CA -0.320 57.714 58.000 0.056 0.000 1.294 310 F CB 0.346 39.443 39.000 0.161 0.000 0.975 310 F HN -0.041 nan 8.300 nan 0.000 0.512 311 G N 0.370 108.898 108.800 -0.453 0.000 2.380 311 G HA2 -0.370 3.590 3.960 0.001 0.000 0.298 311 G HA3 -0.370 3.590 3.960 0.001 0.000 0.298 311 G C 0.297 174.955 174.900 -0.403 0.000 0.989 311 G CA 0.268 44.681 45.100 -1.144 0.000 0.836 311 G HN 0.571 nan 8.290 nan 0.000 0.511 312 W N 0.419 121.591 121.300 -0.213 0.000 2.190 312 W HA 0.566 5.227 4.660 0.001 0.000 0.330 312 W C 0.192 176.652 176.519 -0.098 0.000 1.299 312 W CA 0.425 57.708 57.345 -0.104 0.000 1.215 312 W CB 0.619 30.078 29.460 -0.003 0.000 1.147 312 W HN 0.770 nan 8.180 nan 0.000 0.563 313 A N 4.771 126.871 122.820 -1.200 0.000 2.564 313 A HA 0.458 4.779 4.320 0.001 0.000 0.291 313 A C -1.710 175.110 177.584 -1.273 0.000 1.102 313 A CA -0.992 50.370 52.037 -1.124 0.000 0.660 313 A CB 0.754 19.446 19.000 -0.513 0.000 1.283 313 A HN 0.592 nan 8.150 nan 0.000 0.430 314 L N 1.944 122.649 121.223 -0.863 0.000 2.415 314 L HA 0.203 4.544 4.340 0.001 0.000 0.269 314 L C -0.161 176.386 176.870 -0.538 0.000 1.244 314 L CA 0.059 54.528 54.840 -0.619 0.000 1.113 314 L CB -0.620 41.197 42.059 -0.405 0.000 1.352 314 L HN 0.476 nan 8.230 nan 0.000 0.433 315 K N 1.362 121.448 120.400 -0.524 0.000 2.313 315 K HA 0.314 4.635 4.320 0.001 0.000 0.235 315 K C 0.032 176.365 176.600 -0.445 0.000 1.035 315 K CA -0.707 55.310 56.287 -0.451 0.000 0.868 315 K CB 0.981 33.307 32.500 -0.289 0.000 1.232 315 K HN 0.049 nan 8.250 nan 0.000 0.459 316 Y N -0.060 120.181 120.300 -0.098 0.000 2.503 316 Y HA 0.002 4.553 4.550 0.001 0.000 0.277 316 Y C 1.300 177.147 175.900 -0.087 0.000 1.102 316 Y CA 0.182 58.240 58.100 -0.070 0.000 1.261 316 Y CB 0.422 38.853 38.460 -0.049 0.000 1.096 316 Y HN 0.568 nan 8.280 nan 0.000 0.546 317 T N -2.442 112.116 114.554 0.008 0.000 2.932 317 T HA 0.537 4.887 4.350 0.001 0.000 0.289 317 T C -0.578 173.978 174.700 -0.239 0.000 1.039 317 T CA -0.951 61.090 62.100 -0.099 0.000 1.024 317 T CB 2.710 71.535 68.868 -0.071 0.000 1.090 317 T HN -0.135 nan 8.240 nan 0.000 0.496 318 E N 1.722 121.646 120.200 -0.460 0.000 2.318 318 E HA 0.370 4.721 4.350 0.001 0.000 0.265 318 E C -1.483 174.724 176.600 -0.655 0.000 1.069 318 E CA -2.449 53.475 56.400 -0.794 0.000 0.893 318 E CB 0.973 29.671 29.700 -1.669 0.000 1.076 318 E HN 0.436 nan 8.360 nan 0.000 0.414 319 P HA -0.124 nan 4.420 nan 0.000 0.222 319 P C 0.124 177.457 177.300 0.056 0.000 1.142 319 P CA 1.173 64.244 63.100 -0.048 0.000 0.788 319 P CB -0.099 31.703 31.700 0.169 0.000 0.767 320 W N -0.095 121.180 121.300 -0.042 0.000 3.123 320 W HA 0.451 5.112 4.660 0.001 0.000 0.383 320 W C -0.180 176.260 176.519 -0.132 0.000 1.102 320 W CA -0.774 56.473 57.345 -0.163 0.000 1.865 320 W CB -0.697 28.641 29.460 -0.203 0.000 1.111 320 W HN -0.190 nan 8.180 nan 0.000 0.621 321 E N 1.881 121.946 120.200 -0.226 0.000 2.204 321 E HA 0.114 4.465 4.350 0.001 0.000 0.276 321 E C -0.082 176.496 176.600 -0.037 0.000 0.974 321 E CA -0.772 55.558 56.400 -0.117 0.000 0.815 321 E CB 1.487 31.066 29.700 -0.203 0.000 1.119 321 E HN -0.031 nan 8.360 nan 0.000 0.393 322 D N 0.000 120.399 120.400 -0.002 0.000 6.856 322 D HA 0.000 4.641 4.640 0.001 0.000 0.175 322 D CA 0.000 54.015 54.000 0.025 0.000 0.868 322 D CB 0.000 40.813 40.800 0.022 0.000 0.688 322 D HN 0.000 nan 8.370 nan 0.000 0.683