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 1hez_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRTSQSIS SYLNWYQQKP GKAPKLLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYSTPRTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.314 176.300 0.024 0.000 2.045 1 D CA 0.000 54.016 54.000 0.026 0.000 0.868 1 D CB 0.000 40.813 40.800 0.022 0.000 0.688 2 I N 3.751 124.336 120.570 0.025 0.000 2.304 2 I HA 0.140 4.312 4.170 0.002 0.000 0.291 2 I C 0.512 176.642 176.117 0.021 0.000 1.018 2 I CA -0.712 60.599 61.300 0.019 0.000 1.260 2 I CB 1.216 39.226 38.000 0.017 0.000 1.390 2 I HN 0.093 nan 8.210 nan 0.000 0.475 3 Q N 7.291 127.106 119.800 0.025 0.000 2.294 3 Q HA 0.436 4.777 4.340 0.002 0.000 0.257 3 Q C -0.731 175.292 176.000 0.038 0.000 0.955 3 Q CA -0.569 55.254 55.803 0.033 0.000 0.936 3 Q CB 1.781 30.539 28.738 0.034 0.000 1.188 3 Q HN 0.498 nan 8.270 nan 0.000 0.420 4 M N 2.305 121.932 119.600 0.045 0.000 2.188 4 M HA 0.324 4.806 4.480 0.002 0.000 0.357 4 M C -0.372 175.969 176.300 0.069 0.000 1.204 4 M CA -0.168 55.162 55.300 0.049 0.000 1.095 4 M CB 0.985 33.609 32.600 0.040 0.000 1.604 4 M HN 0.416 nan 8.290 nan 0.000 0.464 5 T N 3.959 118.556 114.554 0.072 0.000 2.934 5 T HA 0.386 4.737 4.350 0.002 0.000 0.328 5 T C 0.040 174.799 174.700 0.099 0.000 1.068 5 T CA -0.594 61.555 62.100 0.081 0.000 1.018 5 T CB 0.967 69.877 68.868 0.069 0.000 1.009 5 T HN 0.516 nan 8.240 nan 0.000 0.471 6 Q N 1.429 121.297 119.800 0.112 0.000 2.260 6 Q HA 0.716 5.057 4.340 0.002 0.000 0.238 6 Q C -0.397 175.683 176.000 0.133 0.000 0.948 6 Q CA -0.647 55.243 55.803 0.145 0.000 0.895 6 Q CB 1.230 30.068 28.738 0.166 0.000 1.218 6 Q HN 0.465 nan 8.270 nan 0.000 0.470 7 S N 1.517 117.308 115.700 0.151 0.000 2.546 7 S HA 0.509 4.980 4.470 0.002 0.000 0.272 7 S C -2.562 172.107 174.600 0.114 0.000 1.140 7 S CA -0.936 57.333 58.200 0.116 0.000 0.920 7 S CB 1.990 65.247 63.200 0.095 0.000 1.083 7 S HN 0.461 nan 8.310 nan 0.000 0.476 8 P HA 0.429 nan 4.420 nan 0.000 0.284 8 P C 0.157 177.511 177.300 0.089 0.000 1.292 8 P CA -0.589 62.559 63.100 0.081 0.000 0.800 8 P CB 0.879 32.620 31.700 0.068 0.000 1.188 9 S N -0.688 115.058 115.700 0.078 0.000 2.383 9 S HA -0.012 4.459 4.470 0.002 0.000 0.227 9 S C 1.049 175.698 174.600 0.082 0.000 1.026 9 S CA 1.056 59.302 58.200 0.076 0.000 0.981 9 S CB -0.506 62.732 63.200 0.064 0.000 0.818 9 S HN 0.764 nan 8.310 nan 0.000 0.472 10 S N -0.090 115.660 115.700 0.083 0.000 2.541 10 S HA 0.745 5.216 4.470 0.002 0.000 0.271 10 S C -1.268 173.394 174.600 0.103 0.000 1.133 10 S CA -1.014 57.246 58.200 0.100 0.000 0.876 10 S CB 2.104 65.358 63.200 0.091 0.000 1.105 10 S HN 0.244 nan 8.310 nan 0.000 0.470 11 L N 0.773 122.073 121.223 0.129 0.000 2.445 11 L HA 0.830 5.171 4.340 0.002 0.000 0.262 11 L C -1.302 175.669 176.870 0.168 0.000 0.974 11 L CA -0.091 54.824 54.840 0.125 0.000 0.822 11 L CB 2.394 44.515 42.059 0.104 0.000 1.339 11 L HN 0.792 nan 8.230 nan 0.000 0.409 12 S N 3.352 119.148 115.700 0.160 0.000 2.474 12 S HA 0.921 5.392 4.470 0.002 0.000 0.321 12 S C -0.502 174.204 174.600 0.177 0.000 1.080 12 S CA -0.238 58.081 58.200 0.199 0.000 1.106 12 S CB 1.317 64.651 63.200 0.224 0.000 0.984 12 S HN 0.898 nan 8.310 nan 0.000 0.464 13 A N 2.640 125.596 122.820 0.227 0.000 2.515 13 A HA 0.872 5.193 4.320 0.002 0.000 0.296 13 A C -0.213 177.519 177.584 0.247 0.000 1.094 13 A CA -0.856 51.299 52.037 0.196 0.000 0.718 13 A CB 1.303 20.395 19.000 0.153 0.000 1.307 13 A HN 0.704 nan 8.150 nan 0.000 0.408 14 S N -0.048 115.748 115.700 0.160 0.000 2.654 14 S HA 0.609 5.081 4.470 0.002 0.000 0.283 14 S C 0.119 174.818 174.600 0.165 0.000 1.180 14 S CA -0.749 57.538 58.200 0.146 0.000 1.021 14 S CB 1.279 64.517 63.200 0.062 0.000 1.018 14 S HN 0.829 nan 8.310 nan 0.000 0.532 15 V N 1.731 121.747 119.914 0.171 0.000 2.814 15 V HA 0.349 4.470 4.120 0.002 0.000 0.307 15 V C 1.543 177.654 176.094 0.028 0.000 1.089 15 V CA 1.651 64.020 62.300 0.115 0.000 1.212 15 V CB -0.111 31.774 31.823 0.103 0.000 0.912 15 V HN 1.494 nan 8.190 nan 0.000 0.497 16 G N 3.409 112.195 108.800 -0.022 0.000 2.147 16 G HA2 -0.198 3.763 3.960 0.002 0.000 0.244 16 G HA3 -0.198 3.763 3.960 0.002 0.000 0.244 16 G C -0.237 174.632 174.900 -0.052 0.000 1.005 16 G CA 0.219 45.293 45.100 -0.043 0.000 0.713 16 G HN 0.758 nan 8.290 nan 0.000 0.515 17 D N -0.769 119.596 120.400 -0.059 0.000 2.253 17 D HA 0.554 5.195 4.640 0.002 0.000 0.249 17 D C 0.694 176.933 176.300 -0.102 0.000 1.049 17 D CA -0.480 53.486 54.000 -0.058 0.000 0.929 17 D CB 0.618 41.404 40.800 -0.023 0.000 1.176 17 D HN 0.222 nan 8.370 nan 0.000 0.437 18 R N 1.427 121.875 120.500 -0.087 0.000 2.196 18 R HA 0.420 4.761 4.340 0.002 0.000 0.340 18 R C -1.300 174.932 176.300 -0.113 0.000 1.043 18 R CA -0.434 55.600 56.100 -0.110 0.000 0.883 18 R CB 0.277 30.527 30.300 -0.084 0.000 1.078 18 R HN 0.169 nan 8.270 nan 0.000 0.462 19 V N 3.479 123.296 119.914 -0.161 0.000 2.459 19 V HA 0.414 4.536 4.120 0.002 0.000 0.295 19 V C -0.183 175.802 176.094 -0.183 0.000 1.029 19 V CA -0.591 61.612 62.300 -0.162 0.000 0.874 19 V CB 2.092 33.792 31.823 -0.205 0.000 0.985 19 V HN 0.733 nan 8.190 nan 0.000 0.438 20 T N 6.147 120.620 114.554 -0.135 0.000 2.890 20 T HA 0.593 4.944 4.350 0.002 0.000 0.295 20 T C -0.360 174.287 174.700 -0.090 0.000 0.993 20 T CA -0.219 61.803 62.100 -0.131 0.000 0.979 20 T CB 0.822 69.640 68.868 -0.084 0.000 0.967 20 T HN 0.637 nan 8.240 nan 0.000 0.441 21 I N -0.013 120.486 120.570 -0.118 0.000 2.822 21 I HA 0.817 4.988 4.170 0.002 0.000 0.312 21 I C -0.140 176.049 176.117 0.120 0.000 1.011 21 I CA -0.760 60.537 61.300 -0.005 0.000 1.105 21 I CB 2.034 40.033 38.000 -0.001 0.000 1.291 21 I HN 0.291 nan 8.210 nan 0.000 0.474 22 T N 1.974 116.661 114.554 0.220 0.000 2.949 22 T HA 0.545 4.896 4.350 0.002 0.000 0.287 22 T C -1.170 173.759 174.700 0.382 0.000 1.034 22 T CA -0.415 61.858 62.100 0.287 0.000 1.018 22 T CB 1.459 70.424 68.868 0.163 0.000 1.135 22 T HN 0.829 nan 8.240 nan 0.000 0.532 23 c N 2.508 121.303 118.600 0.326 0.000 3.097 23 c HA 0.583 5.154 4.570 0.002 0.000 0.422 23 c C -1.238 172.999 174.090 0.246 0.000 0.999 23 c CA -0.643 55.818 56.329 0.219 0.000 1.235 23 c CB -0.311 42.214 42.510 0.026 0.000 1.615 23 c HN 1.007 nan 8.230 nan 0.000 0.553 24 R N 2.716 123.315 120.500 0.164 0.000 2.892 24 R HA 0.896 5.238 4.340 0.002 0.000 0.265 24 R C -0.181 176.191 176.300 0.120 0.000 1.025 24 R CA -0.375 55.808 56.100 0.139 0.000 0.982 24 R CB 2.236 32.580 30.300 0.073 0.000 1.185 24 R HN 0.793 nan 8.270 nan 0.000 0.484 25 T N -2.781 111.836 114.554 0.106 0.000 2.924 25 T HA 0.229 4.580 4.350 0.002 0.000 0.291 25 T C 0.946 175.667 174.700 0.035 0.000 1.045 25 T CA -0.661 61.484 62.100 0.076 0.000 1.015 25 T CB 1.756 70.685 68.868 0.102 0.000 1.103 25 T HN 0.562 nan 8.240 nan 0.000 0.496 26 S N 1.148 116.862 115.700 0.023 0.000 2.357 26 S HA -0.004 4.467 4.470 0.002 0.000 0.221 26 S C 0.699 175.296 174.600 -0.006 0.000 1.031 26 S CA 0.220 58.426 58.200 0.010 0.000 0.982 26 S CB -0.700 62.507 63.200 0.012 0.000 0.853 26 S HN 0.931 nan 8.310 nan 0.000 0.458 27 Q N 0.473 120.262 119.800 -0.018 0.000 2.416 27 Q HA 0.680 5.021 4.340 0.002 0.000 0.279 27 Q C -0.859 175.092 176.000 -0.082 0.000 1.101 27 Q CA -0.879 54.894 55.803 -0.050 0.000 0.830 27 Q CB 1.436 30.139 28.738 -0.059 0.000 1.402 27 Q HN 0.072 nan 8.270 nan 0.000 0.445 28 S N 0.619 116.246 115.700 -0.121 0.000 2.537 28 S HA 0.149 4.621 4.470 0.002 0.000 0.286 28 S C 0.543 174.938 174.600 -0.341 0.000 1.299 28 S CA -0.415 57.696 58.200 -0.148 0.000 1.067 28 S CB -0.091 63.033 63.200 -0.126 0.000 0.864 28 S HN 0.642 nan 8.310 nan 0.000 0.494 29 I N 1.752 122.216 120.570 -0.176 0.000 4.009 29 I HA 0.352 4.523 4.170 0.002 0.000 0.331 29 I C 0.671 176.853 176.117 0.108 0.000 1.462 29 I CA -0.584 60.585 61.300 -0.218 0.000 1.117 29 I CB -0.380 37.647 38.000 0.044 0.000 1.091 29 I HN 0.634 nan 8.210 nan 0.000 0.410 30 S N 2.309 118.050 115.700 0.069 0.000 4.155 30 S HA -0.320 4.151 4.470 0.002 0.000 0.576 30 S C 1.178 175.850 174.600 0.119 0.000 1.870 30 S CA 2.143 60.415 58.200 0.120 0.000 4.248 30 S CB -1.543 61.798 63.200 0.235 0.000 0.215 30 S HN 0.892 nan 8.310 nan 0.000 0.460 31 S N -0.033 115.605 115.700 -0.104 0.000 2.666 31 S HA 0.333 4.804 4.470 0.002 0.000 0.239 31 S C 0.153 174.561 174.600 -0.320 0.000 1.031 31 S CA -0.277 57.824 58.200 -0.166 0.000 1.015 31 S CB -0.004 63.013 63.200 -0.305 0.000 0.981 31 S HN 0.573 nan 8.310 nan 0.000 0.547 32 Y N 2.527 122.869 120.300 0.070 0.000 2.851 32 Y HA 0.539 5.090 4.550 0.001 0.000 0.369 32 Y C 0.070 175.887 175.900 -0.139 0.000 1.226 32 Y CA -0.748 57.357 58.100 0.009 0.000 1.949 32 Y CB -0.340 38.171 38.460 0.086 0.000 2.059 32 Y HN 0.305 nan 8.280 nan 0.000 0.420 33 L N 1.640 122.713 121.223 -0.248 0.000 2.334 33 L HA 0.608 4.949 4.340 0.002 0.000 0.276 33 L C -1.052 175.637 176.870 -0.302 0.000 1.014 33 L CA -0.417 54.130 54.840 -0.488 0.000 0.815 33 L CB 1.241 42.572 42.059 -1.213 0.000 1.268 33 L HN 0.196 nan 8.230 nan 0.000 0.428 34 N N 2.966 121.492 118.700 -0.290 0.000 2.262 34 N HA 0.458 5.199 4.740 0.002 0.000 0.295 34 N C -1.934 173.448 175.510 -0.213 0.000 1.161 34 N CA -0.298 52.665 53.050 -0.144 0.000 0.767 34 N CB 1.633 40.106 38.487 -0.024 0.000 1.499 34 N HN 0.529 nan 8.380 nan 0.000 0.476 35 W N 0.634 121.868 121.300 -0.110 0.000 2.736 35 W HA 0.550 5.211 4.660 0.002 0.000 0.335 35 W C -0.721 175.721 176.519 -0.128 0.000 1.059 35 W CA -0.471 56.905 57.345 0.052 0.000 1.226 35 W CB 1.006 30.519 29.460 0.087 0.000 1.416 35 W HN 0.374 nan 8.180 nan 0.000 0.505 36 Y N 0.572 121.163 120.300 0.485 0.000 2.553 36 Y HA 0.394 4.945 4.550 0.002 0.000 0.347 36 Y C -0.233 175.840 175.900 0.287 0.000 1.019 36 Y CA -1.477 56.823 58.100 0.334 0.000 1.032 36 Y CB 2.253 40.892 38.460 0.299 0.000 1.284 36 Y HN 0.303 nan 8.280 nan 0.000 0.466 37 Q N 2.499 122.452 119.800 0.255 0.000 2.337 37 Q HA 0.436 4.777 4.340 0.002 0.000 0.266 37 Q C -1.628 174.365 176.000 -0.012 0.000 1.023 37 Q CA -0.814 54.934 55.803 -0.091 0.000 0.829 37 Q CB 2.248 30.904 28.738 -0.135 0.000 1.306 37 Q HN 0.820 nan 8.270 nan 0.000 0.449 38 Q N 3.178 122.931 119.800 -0.077 0.000 2.305 38 Q HA 0.415 4.756 4.340 0.002 0.000 0.271 38 Q C -1.674 174.314 176.000 -0.020 0.000 1.046 38 Q CA -0.565 55.252 55.803 0.022 0.000 0.798 38 Q CB 1.880 30.708 28.738 0.149 0.000 1.286 38 Q HN 0.532 nan 8.270 nan 0.000 0.435 39 K N 3.367 123.767 120.400 -0.000 0.000 2.208 39 K HA 0.517 4.838 4.320 0.002 0.000 0.247 39 K C -2.577 174.036 176.600 0.023 0.000 0.953 39 K CA -2.136 54.158 56.287 0.011 0.000 0.837 39 K CB 1.530 34.040 32.500 0.016 0.000 1.131 39 K HN 0.421 nan 8.250 nan 0.000 0.431 40 P HA -0.127 nan 4.420 nan 0.000 0.257 40 P C 0.498 177.807 177.300 0.015 0.000 1.162 40 P CA 1.339 64.454 63.100 0.025 0.000 0.762 40 P CB 0.193 31.910 31.700 0.027 0.000 0.753 41 G N 1.684 110.490 108.800 0.010 0.000 2.184 41 G HA2 -0.235 3.726 3.960 0.002 0.000 0.264 41 G HA3 -0.235 3.726 3.960 0.002 0.000 0.264 41 G C 0.111 175.010 174.900 -0.002 0.000 0.975 41 G CA 0.115 45.216 45.100 0.002 0.000 0.642 41 G HN 0.498 nan 8.290 nan 0.000 0.536 42 K N 0.380 120.782 120.400 0.002 0.000 2.166 42 K HA 0.858 5.179 4.320 0.002 0.000 0.245 42 K C 0.579 177.176 176.600 -0.005 0.000 0.967 42 K CA -0.123 56.165 56.287 0.001 0.000 0.863 42 K CB 1.482 33.986 32.500 0.008 0.000 1.107 42 K HN 0.633 nan 8.250 nan 0.000 0.436 43 A N 2.187 125.003 122.820 -0.008 0.000 2.296 43 A HA 0.495 4.816 4.320 0.002 0.000 0.264 43 A C -2.106 175.480 177.584 0.004 0.000 1.097 43 A CA -1.001 51.025 52.037 -0.018 0.000 0.811 43 A CB -0.636 18.355 19.000 -0.015 0.000 1.072 43 A HN 0.423 nan 8.150 nan 0.000 0.495 44 P HA 0.288 nan 4.420 nan 0.000 0.272 44 P C -0.763 176.618 177.300 0.136 0.000 1.230 44 P CA -0.084 63.056 63.100 0.066 0.000 0.788 44 P CB 0.471 32.165 31.700 -0.010 0.000 0.949 45 K N 1.647 122.162 120.400 0.192 0.000 2.463 45 K HA 0.336 4.657 4.320 0.002 0.000 0.255 45 K C -0.905 175.806 176.600 0.184 0.000 0.942 45 K CA -1.024 55.353 56.287 0.149 0.000 0.814 45 K CB 1.075 33.609 32.500 0.057 0.000 1.122 45 K HN 0.295 nan 8.250 nan 0.000 0.425 46 L N 5.231 126.531 121.223 0.129 0.000 2.499 46 L HA 0.048 4.389 4.340 0.002 0.000 0.273 46 L C 0.046 176.860 176.870 -0.093 0.000 1.195 46 L CA 0.826 55.599 54.840 -0.111 0.000 0.882 46 L CB 0.223 42.210 42.059 -0.119 0.000 1.133 46 L HN 0.806 nan 8.230 nan 0.000 0.483 47 L N 5.024 126.182 121.223 -0.109 0.000 2.515 47 L HA 0.371 4.712 4.340 0.002 0.000 0.202 47 L C 0.225 177.092 176.870 -0.005 0.000 1.056 47 L CA 0.087 54.866 54.840 -0.102 0.000 0.847 47 L CB 0.247 42.203 42.059 -0.172 0.000 1.131 47 L HN 0.490 nan 8.230 nan 0.000 0.484 48 I N -0.817 119.802 120.570 0.082 0.000 2.769 48 I HA 0.305 4.476 4.170 0.002 0.000 0.298 48 I C -1.420 174.840 176.117 0.238 0.000 1.128 48 I CA -0.905 60.490 61.300 0.158 0.000 1.031 48 I CB 2.534 40.619 38.000 0.142 0.000 1.235 48 I HN -0.055 nan 8.210 nan 0.000 0.423 49 Y N 2.701 123.021 120.300 0.033 0.000 2.615 49 Y HA 0.753 5.304 4.550 0.002 0.000 0.341 49 Y C 0.260 176.179 175.900 0.030 0.000 1.089 49 Y CA -1.513 56.593 58.100 0.010 0.000 1.049 49 Y CB 1.214 39.666 38.460 -0.013 0.000 1.296 49 Y HN 0.765 nan 8.280 nan 0.000 0.470 50 A N 0.926 123.778 122.820 0.055 0.000 2.822 50 A HA 0.093 4.414 4.320 0.002 0.000 0.287 50 A C 1.619 179.150 177.584 -0.089 0.000 1.479 50 A CA 2.323 54.325 52.037 -0.058 0.000 0.779 50 A CB -2.231 16.713 19.000 -0.092 0.000 1.022 50 A HN 2.821 nan 8.150 nan 0.000 0.532 51 A N -3.106 119.698 122.820 -0.027 0.000 3.870 51 A HA -0.157 4.164 4.320 0.002 0.000 0.246 51 A C 2.010 179.664 177.584 0.117 0.000 0.669 51 A CA 2.728 54.824 52.037 0.099 0.000 1.221 51 A CB -2.246 16.858 19.000 0.173 0.000 1.199 51 A HN 2.585 nan 8.150 nan 0.000 0.685 52 S N -2.214 113.471 115.700 -0.026 0.000 2.998 52 S HA 0.509 4.980 4.470 0.002 0.000 0.256 52 S C -0.014 174.494 174.600 -0.154 0.000 0.970 52 S CA 0.815 58.985 58.200 -0.051 0.000 1.238 52 S CB -0.050 63.136 63.200 -0.023 0.000 1.170 52 S HN 1.070 nan 8.310 nan 0.000 0.663 53 S N 2.540 118.029 115.700 -0.352 0.000 2.422 53 S HA 0.550 5.021 4.470 0.002 0.000 0.298 53 S C -0.320 174.064 174.600 -0.360 0.000 1.118 53 S CA -0.487 57.403 58.200 -0.517 0.000 1.083 53 S CB 0.778 63.322 63.200 -1.092 0.000 0.971 53 S HN 0.415 nan 8.310 nan 0.000 0.478 54 L N 3.653 124.819 121.223 -0.096 0.000 2.455 54 L HA 0.186 4.527 4.340 0.002 0.000 0.272 54 L C 0.534 177.516 176.870 0.187 0.000 1.174 54 L CA 0.337 55.201 54.840 0.040 0.000 0.869 54 L CB 0.455 42.536 42.059 0.035 0.000 1.130 54 L HN 0.632 nan 8.230 nan 0.000 0.474 55 Q N 2.351 122.271 119.800 0.200 0.000 2.443 55 Q HA 0.273 4.614 4.340 0.002 0.000 0.232 55 Q C -0.341 175.711 176.000 0.087 0.000 1.026 55 Q CA -0.174 55.734 55.803 0.175 0.000 0.924 55 Q CB 0.887 29.663 28.738 0.063 0.000 1.256 55 Q HN 0.707 nan 8.270 nan 0.000 0.519 56 S N 1.026 116.761 115.700 0.058 0.000 2.562 56 S HA 0.477 4.948 4.470 0.002 0.000 0.281 56 S C 0.759 175.372 174.600 0.021 0.000 1.333 56 S CA -0.215 58.008 58.200 0.038 0.000 1.052 56 S CB 0.631 63.847 63.200 0.027 0.000 0.884 56 S HN 1.443 nan 8.310 nan 0.000 0.506 57 G N 0.673 109.486 108.800 0.022 0.000 2.182 57 G HA2 -0.179 3.782 3.960 0.002 0.000 0.248 57 G HA3 -0.179 3.782 3.960 0.002 0.000 0.248 57 G C -0.231 174.676 174.900 0.011 0.000 1.042 57 G CA -0.059 45.051 45.100 0.017 0.000 0.775 57 G HN 1.051 nan 8.290 nan 0.000 0.501 58 V N 0.861 120.783 119.914 0.014 0.000 2.407 58 V HA 0.426 4.548 4.120 0.002 0.000 0.291 58 V C -1.405 174.734 176.094 0.074 0.000 1.018 58 V CA -1.700 60.596 62.300 -0.006 0.000 0.842 58 V CB 1.758 33.545 31.823 -0.060 0.000 0.996 58 V HN 0.168 nan 8.190 nan 0.000 0.426 59 P HA -0.076 nan 4.420 nan 0.000 0.267 59 P C 0.985 178.408 177.300 0.206 0.000 1.175 59 P CA 0.524 63.741 63.100 0.196 0.000 0.763 59 P CB 0.470 32.340 31.700 0.284 0.000 0.795 60 S N 2.434 118.197 115.700 0.104 0.000 2.522 60 S HA -0.116 4.356 4.470 0.002 0.000 0.227 60 S C 1.466 176.082 174.600 0.026 0.000 0.986 60 S CA 0.264 58.502 58.200 0.064 0.000 0.929 60 S CB -0.533 62.682 63.200 0.025 0.000 0.769 60 S HN 0.547 nan 8.310 nan 0.000 0.529 61 R N 0.032 120.519 120.500 -0.020 0.000 2.189 61 R HA 0.097 4.438 4.340 0.002 0.000 0.223 61 R C -0.229 175.924 176.300 -0.245 0.000 1.092 61 R CA 0.373 56.375 56.100 -0.163 0.000 0.989 61 R CB -0.750 29.392 30.300 -0.263 0.000 0.876 61 R HN 0.375 nan 8.270 nan 0.000 0.457 62 F N 2.020 121.911 119.950 -0.100 0.000 2.484 62 F HA 0.175 4.703 4.527 0.002 0.000 0.360 62 F C 0.432 176.148 175.800 -0.140 0.000 1.101 62 F CA 0.365 58.282 58.000 -0.138 0.000 1.251 62 F CB 1.222 40.158 39.000 -0.106 0.000 1.132 62 F HN -0.005 nan 8.300 nan 0.000 0.570 63 S N 0.586 116.269 115.700 -0.028 0.000 2.607 63 S HA 0.869 5.340 4.470 0.002 0.000 0.273 63 S C -0.380 174.143 174.600 -0.129 0.000 1.148 63 S CA -0.932 57.229 58.200 -0.066 0.000 0.833 63 S CB 1.960 65.112 63.200 -0.079 0.000 1.130 63 S HN 0.873 nan 8.310 nan 0.000 0.470 64 G N 0.016 108.773 108.800 -0.071 0.000 2.619 64 G HA2 0.733 4.694 3.960 0.002 0.000 0.296 64 G HA3 0.733 4.694 3.960 0.002 0.000 0.296 64 G C -1.302 173.629 174.900 0.051 0.000 1.334 64 G CA -0.526 44.564 45.100 -0.018 0.000 0.934 64 G HN 0.652 nan 8.290 nan 0.000 0.476 65 S N -1.812 113.974 115.700 0.143 0.000 2.588 65 S HA 0.927 5.398 4.470 0.002 0.000 0.269 65 S C -0.094 174.647 174.600 0.236 0.000 1.157 65 S CA 0.348 58.626 58.200 0.130 0.000 0.824 65 S CB 1.766 64.999 63.200 0.054 0.000 1.126 65 S HN 2.425 nan 8.310 nan 0.000 0.464 66 G N 0.925 109.796 108.800 0.118 0.000 2.515 66 G HA2 0.400 4.361 3.960 0.002 0.000 0.686 66 G HA3 0.400 4.361 3.960 0.002 0.000 0.686 66 G C -0.907 173.977 174.900 -0.027 0.000 1.274 66 G CA -0.136 44.936 45.100 -0.047 0.000 0.874 66 G HN 1.833 nan 8.290 nan 0.000 0.631 67 S N -0.705 114.755 115.700 -0.401 0.000 2.558 67 S HA 0.905 5.377 4.470 0.002 0.000 0.277 67 S C 0.988 175.416 174.600 -0.288 0.000 1.143 67 S CA 0.719 58.844 58.200 -0.124 0.000 0.865 67 S CB 1.341 64.515 63.200 -0.043 0.000 1.102 67 S HN 3.111 nan 8.310 nan 0.000 0.454 68 G N 2.222 110.999 108.800 -0.039 0.000 4.026 68 G HA2 -0.360 3.601 3.960 0.002 0.000 0.309 68 G HA3 -0.360 3.601 3.960 0.002 0.000 0.309 68 G C 0.926 175.786 174.900 -0.068 0.000 1.411 68 G CA 1.430 46.493 45.100 -0.060 0.000 1.037 68 G HN 2.229 nan 8.290 nan 0.000 0.687 69 T N -1.846 112.575 114.554 -0.222 0.000 2.959 69 T HA 0.476 4.827 4.350 0.002 0.000 0.254 69 T C 0.137 174.688 174.700 -0.250 0.000 1.003 69 T CA 1.120 63.140 62.100 -0.133 0.000 0.950 69 T CB 0.705 69.528 68.868 -0.076 0.000 1.090 69 T HN 0.524 nan 8.240 nan 0.000 0.503 70 D N 0.479 120.536 120.400 -0.573 0.000 2.375 70 D HA 0.671 5.313 4.640 0.002 0.000 0.247 70 D C -1.260 174.559 176.300 -0.802 0.000 1.061 70 D CA -0.404 53.330 54.000 -0.445 0.000 0.834 70 D CB 1.452 42.117 40.800 -0.225 0.000 1.247 70 D HN 0.204 nan 8.370 nan 0.000 0.489 71 F N -0.025 119.985 119.950 0.100 0.000 2.629 71 F HA 0.690 5.218 4.527 0.002 0.000 0.316 71 F C 0.204 176.176 175.800 0.287 0.000 1.081 71 F CA -0.785 57.327 58.000 0.186 0.000 0.954 71 F CB 2.274 41.395 39.000 0.203 0.000 1.337 71 F HN 0.199 nan 8.300 nan 0.000 0.474 72 T N -0.116 114.739 114.554 0.503 0.000 2.896 72 T HA 0.746 5.097 4.350 0.002 0.000 0.297 72 T C -1.636 173.079 174.700 0.024 0.000 1.108 72 T CA -0.802 61.464 62.100 0.277 0.000 1.004 72 T CB 2.059 70.978 68.868 0.086 0.000 1.159 72 T HN 0.801 nan 8.240 nan 0.000 0.499 73 L N 0.922 121.899 121.223 -0.410 0.000 2.410 73 L HA 0.778 5.119 4.340 0.002 0.000 0.270 73 L C -1.243 175.355 176.870 -0.455 0.000 0.983 73 L CA -0.336 54.008 54.840 -0.827 0.000 0.822 73 L CB 2.190 43.225 42.059 -1.707 0.000 1.285 73 L HN 0.941 nan 8.230 nan 0.000 0.409 74 T N 5.474 119.819 114.554 -0.348 0.000 2.893 74 T HA 0.592 4.943 4.350 0.002 0.000 0.293 74 T C -0.607 173.896 174.700 -0.328 0.000 1.027 74 T CA -0.294 61.638 62.100 -0.280 0.000 0.988 74 T CB 1.697 70.453 68.868 -0.188 0.000 1.043 74 T HN 0.397 nan 8.240 nan 0.000 0.461 75 I N 2.757 123.104 120.570 -0.371 0.000 2.466 75 I HA 0.174 4.345 4.170 0.002 0.000 0.279 75 I C 1.501 177.414 176.117 -0.340 0.000 1.033 75 I CA -0.634 60.367 61.300 -0.499 0.000 1.123 75 I CB 1.805 39.418 38.000 -0.645 0.000 1.237 75 I HN 0.782 nan 8.210 nan 0.000 0.460 76 S N 2.817 118.348 115.700 -0.281 0.000 2.402 76 S HA -0.133 4.338 4.470 0.002 0.000 0.233 76 S C 0.922 175.414 174.600 -0.179 0.000 1.030 76 S CA 0.807 58.893 58.200 -0.191 0.000 1.003 76 S CB -0.049 63.060 63.200 -0.151 0.000 0.813 76 S HN 0.586 nan 8.310 nan 0.000 0.477 77 S N -0.039 115.527 115.700 -0.223 0.000 2.706 77 S HA 0.439 4.910 4.470 0.002 0.000 0.270 77 S C -0.770 173.690 174.600 -0.232 0.000 1.163 77 S CA -0.771 57.319 58.200 -0.184 0.000 1.042 77 S CB 0.577 63.699 63.200 -0.130 0.000 1.079 77 S HN 0.441 nan 8.310 nan 0.000 0.474 78 L N 4.677 125.760 121.223 -0.232 0.000 2.513 78 L HA 0.208 4.549 4.340 0.002 0.000 0.272 78 L C -0.009 176.729 176.870 -0.220 0.000 1.187 78 L CA 0.194 54.855 54.840 -0.300 0.000 0.895 78 L CB 0.478 42.341 42.059 -0.327 0.000 1.147 78 L HN 0.626 nan 8.230 nan 0.000 0.483 79 Q N 6.159 125.825 119.800 -0.224 0.000 2.274 79 Q HA 0.289 4.630 4.340 0.002 0.000 0.260 79 Q C -1.496 174.473 176.000 -0.052 0.000 0.974 79 Q CA -2.193 53.551 55.803 -0.098 0.000 0.876 79 Q CB 1.275 29.980 28.738 -0.055 0.000 1.297 79 Q HN 0.360 nan 8.270 nan 0.000 0.446 80 P HA -0.267 nan 4.420 nan 0.000 0.219 80 P C 0.136 177.562 177.300 0.210 0.000 1.153 80 P CA 1.785 65.009 63.100 0.205 0.000 0.865 80 P CB 0.308 32.084 31.700 0.126 0.000 0.788 81 E N -0.931 119.336 120.200 0.111 0.000 2.502 81 E HA -0.025 4.326 4.350 0.002 0.000 0.194 81 E C 0.709 177.382 176.600 0.121 0.000 1.062 81 E CA 0.229 56.699 56.400 0.116 0.000 0.867 81 E CB -0.554 29.201 29.700 0.091 0.000 0.888 81 E HN 0.233 nan 8.360 nan 0.000 0.510 82 D N 0.346 120.771 120.400 0.041 0.000 2.340 82 D HA 0.055 4.696 4.640 0.002 0.000 0.217 82 D C -0.662 175.653 176.300 0.025 0.000 1.081 82 D CA 0.026 54.064 54.000 0.064 0.000 0.842 82 D CB 0.002 40.753 40.800 -0.081 0.000 0.934 82 D HN 0.115 nan 8.370 nan 0.000 0.511 83 F N 1.417 121.458 119.950 0.152 0.000 2.438 83 F HA 0.477 5.005 4.527 0.002 0.000 0.360 83 F C 0.910 176.768 175.800 0.096 0.000 1.118 83 F CA -0.316 57.764 58.000 0.135 0.000 1.164 83 F CB 0.719 39.761 39.000 0.069 0.000 1.131 83 F HN -0.118 nan 8.300 nan 0.000 0.527 84 A N 1.844 124.819 122.820 0.258 0.000 3.287 84 A HA 0.743 5.064 4.320 0.002 0.000 0.299 84 A C -0.939 176.620 177.584 -0.041 0.000 1.086 84 A CA -0.760 51.298 52.037 0.034 0.000 0.586 84 A CB 0.548 19.459 19.000 -0.148 0.000 1.539 84 A HN 0.307 nan 8.150 nan 0.000 0.694 85 T N 0.614 115.027 114.554 -0.237 0.000 2.855 85 T HA 0.665 5.017 4.350 0.002 0.000 0.281 85 T C -1.699 172.700 174.700 -0.502 0.000 1.007 85 T CA 0.190 62.148 62.100 -0.237 0.000 1.009 85 T CB 0.687 69.430 68.868 -0.207 0.000 0.983 85 T HN 0.366 nan 8.240 nan 0.000 0.455 86 Y N 1.307 121.538 120.300 -0.115 0.000 2.331 86 Y HA 0.498 5.049 4.550 0.002 0.000 0.334 86 Y C -0.742 175.161 175.900 0.005 0.000 0.960 86 Y CA -1.198 56.946 58.100 0.073 0.000 1.130 86 Y CB 1.032 39.625 38.460 0.222 0.000 1.164 86 Y HN 0.580 nan 8.280 nan 0.000 0.458 87 Y N 2.209 122.779 120.300 0.450 0.000 2.341 87 Y HA 0.482 5.033 4.550 0.002 0.000 0.337 87 Y C 0.410 176.537 175.900 0.378 0.000 1.014 87 Y CA -1.355 56.962 58.100 0.363 0.000 1.111 87 Y CB 1.048 39.655 38.460 0.246 0.000 1.194 87 Y HN 0.727 nan 8.280 nan 0.000 0.462 88 c N 2.544 121.274 118.600 0.217 0.000 2.405 88 c HA 0.748 5.319 4.570 0.002 0.000 0.365 88 c C -0.359 173.700 174.090 -0.052 0.000 1.233 88 c CA -0.707 55.455 56.329 -0.279 0.000 2.230 88 c CB 0.744 42.728 42.510 -0.878 0.000 2.443 88 c HN 0.908 nan 8.230 nan 0.000 0.556 89 Q N 1.536 121.243 119.800 -0.155 0.000 2.397 89 Q HA 0.378 4.720 4.340 0.002 0.000 0.275 89 Q C -1.342 174.498 176.000 -0.268 0.000 1.090 89 Q CA -0.253 55.395 55.803 -0.258 0.000 0.809 89 Q CB 1.963 30.491 28.738 -0.351 0.000 1.362 89 Q HN 0.921 nan 8.270 nan 0.000 0.431 90 Q N 1.656 121.297 119.800 -0.264 0.000 2.271 90 Q HA 0.341 4.682 4.340 0.002 0.000 0.258 90 Q C -0.946 174.986 176.000 -0.114 0.000 0.936 90 Q CA 0.019 55.730 55.803 -0.153 0.000 0.909 90 Q CB 1.507 30.187 28.738 -0.095 0.000 1.253 90 Q HN 0.795 nan 8.270 nan 0.000 0.440 91 S N 2.866 118.560 115.700 -0.010 0.000 2.819 91 S HA 0.038 4.509 4.470 0.002 0.000 0.249 91 S C 0.810 175.405 174.600 -0.008 0.000 1.030 91 S CA -0.392 57.794 58.200 -0.023 0.000 1.052 91 S CB -0.288 62.904 63.200 -0.013 0.000 1.017 91 S HN 0.684 nan 8.310 nan 0.000 0.576 92 Y N 3.883 124.166 120.300 -0.028 0.000 2.293 92 Y HA 0.111 4.662 4.550 0.002 0.000 0.291 92 Y C 0.642 176.500 175.900 -0.069 0.000 1.137 92 Y CA 1.286 59.372 58.100 -0.024 0.000 1.202 92 Y CB 0.116 38.627 38.460 0.085 0.000 0.990 92 Y HN 0.525 nan 8.280 nan 0.000 0.537 93 S N -1.598 114.131 115.700 0.048 0.000 2.615 93 S HA 0.354 4.826 4.470 0.002 0.000 0.268 93 S C -0.567 174.031 174.600 -0.002 0.000 1.146 93 S CA -0.550 57.635 58.200 -0.025 0.000 0.818 93 S CB 0.907 64.154 63.200 0.079 0.000 1.111 93 S HN 0.344 nan 8.310 nan 0.000 0.465 94 T N -0.020 114.520 114.554 -0.023 0.000 2.909 94 T HA 0.725 5.076 4.350 0.002 0.000 0.289 94 T C -2.693 172.008 174.700 0.003 0.000 1.005 94 T CA -1.219 60.869 62.100 -0.020 0.000 1.084 94 T CB -0.108 68.743 68.868 -0.028 0.000 0.975 94 T HN 0.540 nan 8.240 nan 0.000 0.509 95 P HA 0.279 nan 4.420 nan 0.000 0.275 95 P C -0.182 177.103 177.300 -0.025 0.000 1.227 95 P CA -0.669 62.427 63.100 -0.008 0.000 0.781 95 P CB 0.471 32.174 31.700 0.004 0.000 0.906 96 R N 1.763 122.232 120.500 -0.052 0.000 2.343 96 R HA 0.197 4.538 4.340 0.002 0.000 0.326 96 R C 0.244 176.454 176.300 -0.150 0.000 1.055 96 R CA 0.175 56.203 56.100 -0.121 0.000 0.961 96 R CB -0.040 30.166 30.300 -0.156 0.000 0.978 96 R HN 0.581 nan 8.270 nan 0.000 0.443 97 T N 0.288 114.749 114.554 -0.154 0.000 2.867 97 T HA 0.516 4.867 4.350 0.002 0.000 0.282 97 T C 0.013 174.596 174.700 -0.196 0.000 1.000 97 T CA -0.590 61.455 62.100 -0.092 0.000 1.042 97 T CB 0.972 69.830 68.868 -0.017 0.000 0.973 97 T HN 0.211 nan 8.240 nan 0.000 0.465 98 F N 0.322 120.254 119.950 -0.029 0.000 2.509 98 F HA 0.706 5.235 4.527 0.003 0.000 0.334 98 F C 1.228 177.047 175.800 0.031 0.000 1.060 98 F CA -0.562 57.427 58.000 -0.019 0.000 0.997 98 F CB 1.441 40.398 39.000 -0.071 0.000 1.271 98 F HN 0.953 nan 8.300 nan 0.000 0.488 99 G N -0.151 108.842 108.800 0.323 0.000 2.462 99 G HA2 0.321 4.283 3.960 0.002 0.000 0.319 99 G HA3 0.321 4.283 3.960 0.002 0.000 0.319 99 G C 0.237 175.323 174.900 0.311 0.000 1.171 99 G CA -0.516 44.724 45.100 0.233 0.000 0.920 99 G HN 0.583 nan 8.290 nan 0.000 0.499 100 Q N 0.032 119.964 119.800 0.220 0.000 2.096 100 Q HA 0.156 4.497 4.340 0.002 0.000 0.204 100 Q C 0.985 177.140 176.000 0.259 0.000 0.982 100 Q CA 1.386 57.319 55.803 0.217 0.000 0.850 100 Q CB -0.586 28.235 28.738 0.139 0.000 0.901 100 Q HN 1.774 nan 8.270 nan 0.000 0.422 101 G N -0.751 108.128 108.800 0.131 0.000 2.392 101 G HA2 0.024 3.985 3.960 0.002 0.000 0.677 101 G HA3 0.024 3.985 3.960 0.002 0.000 0.677 101 G C -1.262 173.620 174.900 -0.029 0.000 1.334 101 G CA -0.333 44.663 45.100 -0.172 0.000 0.961 101 G HN 0.163 nan 8.290 nan 0.000 0.616 102 T N 0.835 115.372 114.554 -0.028 0.000 2.937 102 T HA 0.539 4.891 4.350 0.002 0.000 0.297 102 T C -0.272 174.495 174.700 0.111 0.000 0.991 102 T CA -0.561 61.597 62.100 0.097 0.000 0.990 102 T CB 1.444 70.422 68.868 0.183 0.000 0.991 102 T HN 0.655 nan 8.240 nan 0.000 0.440 103 K N 3.556 124.022 120.400 0.109 0.000 2.240 103 K HA 0.610 4.931 4.320 0.002 0.000 0.271 103 K C -0.934 175.789 176.600 0.205 0.000 1.018 103 K CA -0.553 55.817 56.287 0.138 0.000 0.874 103 K CB 0.869 33.435 32.500 0.110 0.000 1.098 103 K HN 0.328 nan 8.250 nan 0.000 0.458 104 V N 5.010 125.096 119.914 0.286 0.000 2.347 104 V HA 0.202 4.324 4.120 0.002 0.000 0.280 104 V C -0.365 176.019 176.094 0.483 0.000 1.021 104 V CA -0.649 61.860 62.300 0.347 0.000 0.847 104 V CB 1.009 33.031 31.823 0.331 0.000 0.990 104 V HN 0.877 nan 8.190 nan 0.000 0.444 105 E N 5.026 125.455 120.200 0.382 0.000 2.281 105 E HA 0.666 5.017 4.350 0.002 0.000 0.262 105 E C -0.740 175.817 176.600 -0.072 0.000 0.933 105 E CA -0.966 55.541 56.400 0.178 0.000 0.809 105 E CB 1.771 31.592 29.700 0.202 0.000 1.242 105 E HN 0.495 nan 8.360 nan 0.000 0.418 106 I N 1.795 121.960 120.570 -0.674 0.000 2.505 106 I HA 0.091 4.262 4.170 0.002 0.000 0.287 106 I C 0.516 176.426 176.117 -0.345 0.000 1.104 106 I CA -0.305 60.520 61.300 -0.791 0.000 1.387 106 I CB 0.190 37.644 38.000 -0.910 0.000 1.404 106 I HN 0.516 nan 8.210 nan 0.000 0.528 107 K N 8.264 128.582 120.400 -0.137 0.000 2.218 107 K HA 0.485 4.806 4.320 0.002 0.000 0.276 107 K C -0.157 176.299 176.600 -0.241 0.000 1.022 107 K CA -0.378 55.864 56.287 -0.076 0.000 0.946 107 K CB 0.921 33.468 32.500 0.078 0.000 1.000 107 K HN 0.801 nan 8.250 nan 0.000 0.468 108 R N -0.025 120.259 120.500 -0.360 0.000 2.826 108 R HA 0.242 4.583 4.340 0.002 0.000 0.269 108 R C -1.304 174.938 176.300 -0.097 0.000 1.031 108 R CA -0.934 54.992 56.100 -0.291 0.000 0.900 108 R CB 0.151 30.186 30.300 -0.442 0.000 1.318 108 R HN 0.610 nan 8.270 nan 0.000 0.447 109 T N -0.385 114.153 114.554 -0.028 0.000 2.919 109 T HA 0.285 4.636 4.350 0.002 0.000 0.302 109 T C 0.645 175.474 174.700 0.214 0.000 1.031 109 T CA -0.743 61.412 62.100 0.091 0.000 1.127 109 T CB 1.027 69.926 68.868 0.051 0.000 0.952 109 T HN 0.343 nan 8.240 nan 0.000 0.540 110 V N 2.462 122.534 119.914 0.263 0.000 2.539 110 V HA 0.376 4.497 4.120 0.002 0.000 0.300 110 V C 0.808 177.055 176.094 0.255 0.000 1.019 110 V CA 0.242 62.722 62.300 0.300 0.000 1.160 110 V CB -0.854 31.072 31.823 0.173 0.000 0.901 110 V HN 1.217 nan 8.190 nan 0.000 0.481 111 A N 5.078 128.094 122.820 0.327 0.000 2.356 111 A HA 0.870 5.191 4.320 0.002 0.000 0.310 111 A C 0.033 177.773 177.584 0.260 0.000 1.075 111 A CA -0.245 51.936 52.037 0.241 0.000 0.746 111 A CB 1.445 20.563 19.000 0.197 0.000 1.221 111 A HN 1.249 nan 8.150 nan 0.000 0.443 112 A N 3.815 126.742 122.820 0.178 0.000 2.316 112 A HA 0.772 5.093 4.320 0.002 0.000 0.284 112 A C -2.287 175.325 177.584 0.047 0.000 1.115 112 A CA -1.498 50.612 52.037 0.122 0.000 0.812 112 A CB -0.080 18.976 19.000 0.094 0.000 1.064 112 A HN 0.632 nan 8.150 nan 0.000 0.489 113 P HA 0.223 nan 4.420 nan 0.000 0.276 113 P C -0.477 176.783 177.300 -0.067 0.000 1.244 113 P CA -0.165 62.916 63.100 -0.031 0.000 0.801 113 P CB 1.232 32.761 31.700 -0.286 0.000 1.006 114 S N 0.772 116.446 115.700 -0.044 0.000 2.474 114 S HA 0.442 4.913 4.470 0.002 0.000 0.321 114 S C -0.010 174.344 174.600 -0.410 0.000 1.080 114 S CA -0.684 57.397 58.200 -0.199 0.000 1.106 114 S CB 0.253 63.399 63.200 -0.091 0.000 0.984 114 S HN 0.203 nan 8.310 nan 0.000 0.464 115 V N 3.396 122.996 119.914 -0.524 0.000 2.904 115 V HA 0.682 4.803 4.120 0.002 0.000 0.305 115 V C -0.558 175.000 176.094 -0.893 0.000 1.067 115 V CA -0.551 61.454 62.300 -0.491 0.000 1.044 115 V CB 0.277 31.939 31.823 -0.268 0.000 1.050 115 V HN 0.886 nan 8.190 nan 0.000 0.475 116 F N 1.655 121.603 119.950 -0.003 0.000 2.678 116 F HA 0.664 5.192 4.527 0.002 0.000 0.308 116 F C -0.529 175.234 175.800 -0.061 0.000 1.118 116 F CA -0.507 57.450 58.000 -0.073 0.000 0.959 116 F CB 1.804 40.757 39.000 -0.079 0.000 1.305 116 F HN 0.343 nan 8.300 nan 0.000 0.443 117 I N 1.755 122.320 120.570 -0.008 0.000 2.647 117 I HA 0.636 4.808 4.170 0.002 0.000 0.295 117 I C -1.843 174.131 176.117 -0.240 0.000 1.078 117 I CA -0.694 60.662 61.300 0.093 0.000 1.048 117 I CB 1.749 39.924 38.000 0.290 0.000 1.239 117 I HN 0.497 nan 8.210 nan 0.000 0.421 118 F N 7.569 127.598 119.950 0.131 0.000 2.493 118 F HA 0.579 5.107 4.527 0.002 0.000 0.329 118 F C -2.245 173.477 175.800 -0.130 0.000 1.126 118 F CA -1.968 56.012 58.000 -0.033 0.000 0.937 118 F CB 1.710 40.707 39.000 -0.005 0.000 1.146 118 F HN 0.218 nan 8.300 nan 0.000 0.442 119 P HA 0.241 nan 4.420 nan 0.000 0.284 119 P C -2.692 174.505 177.300 -0.171 0.000 1.258 119 P CA -1.834 61.008 63.100 -0.430 0.000 0.824 119 P CB 0.776 31.917 31.700 -0.932 0.000 1.038 120 P HA -0.018 nan 4.420 nan 0.000 0.267 120 P C 0.258 177.478 177.300 -0.134 0.000 1.200 120 P CA 0.295 63.265 63.100 -0.215 0.000 0.772 120 P CB 0.246 31.700 31.700 -0.410 0.000 0.855 121 S N 1.081 116.726 115.700 -0.092 0.000 2.600 121 S HA 0.069 4.541 4.470 0.002 0.000 0.265 121 S C 0.695 175.269 174.600 -0.044 0.000 1.325 121 S CA -0.190 57.977 58.200 -0.055 0.000 1.002 121 S CB 0.245 63.418 63.200 -0.044 0.000 0.921 121 S HN 0.332 nan 8.310 nan 0.000 0.554 122 D N 1.172 121.560 120.400 -0.021 0.000 2.084 122 D HA -0.124 4.518 4.640 0.002 0.000 0.196 122 D C 2.170 178.465 176.300 -0.009 0.000 0.985 122 D CA 1.608 55.605 54.000 -0.004 0.000 0.826 122 D CB -0.174 40.628 40.800 0.005 0.000 0.978 122 D HN 0.833 nan 8.370 nan 0.000 0.456 123 E N 1.046 121.238 120.200 -0.014 0.000 2.204 123 E HA -0.273 4.078 4.350 0.002 0.000 0.195 123 E C 1.909 178.496 176.600 -0.021 0.000 0.990 123 E CA 0.880 57.272 56.400 -0.014 0.000 0.821 123 E CB -0.501 29.190 29.700 -0.015 0.000 0.750 123 E HN 0.434 nan 8.360 nan 0.000 0.477 124 Q N 0.656 120.435 119.800 -0.034 0.000 2.172 124 Q HA -0.043 4.298 4.340 0.002 0.000 0.200 124 Q C 2.406 178.378 176.000 -0.047 0.000 0.964 124 Q CA 0.510 56.285 55.803 -0.047 0.000 0.855 124 Q CB 0.072 28.768 28.738 -0.070 0.000 0.918 124 Q HN 0.351 nan 8.270 nan 0.000 0.444 125 L N 0.460 121.660 121.223 -0.039 0.000 2.027 125 L HA -0.175 4.166 4.340 0.002 0.000 0.206 125 L C 2.343 179.216 176.870 0.006 0.000 1.074 125 L CA 1.281 56.111 54.840 -0.016 0.000 0.745 125 L CB -0.218 41.852 42.059 0.018 0.000 0.898 125 L HN 0.121 nan 8.230 nan 0.000 0.433 126 K N -0.164 120.239 120.400 0.006 0.000 2.281 126 K HA -0.136 4.185 4.320 0.002 0.000 0.203 126 K C 1.709 178.311 176.600 0.004 0.000 1.046 126 K CA 1.555 57.848 56.287 0.009 0.000 0.938 126 K CB -0.211 32.293 32.500 0.006 0.000 0.737 126 K HN 0.370 nan 8.250 nan 0.000 0.458 127 S N -0.794 114.903 115.700 -0.004 0.000 2.634 127 S HA 0.226 4.698 4.470 0.002 0.000 0.221 127 S C 1.297 175.894 174.600 -0.005 0.000 0.952 127 S CA 0.071 58.267 58.200 -0.006 0.000 0.930 127 S CB 0.472 63.664 63.200 -0.013 0.000 0.780 127 S HN 0.458 nan 8.310 nan 0.000 0.498 128 G N 1.247 110.048 108.800 0.002 0.000 2.253 128 G HA2 -0.276 3.686 3.960 0.002 0.000 0.251 128 G HA3 -0.276 3.686 3.960 0.002 0.000 0.251 128 G C 0.263 175.163 174.900 0.001 0.000 0.998 128 G CA 0.265 45.370 45.100 0.008 0.000 0.621 128 G HN 1.182 nan 8.290 nan 0.000 0.524 129 T N -1.510 113.032 114.554 -0.021 0.000 2.888 129 T HA 0.861 5.212 4.350 0.002 0.000 0.284 129 T C -0.263 174.383 174.700 -0.090 0.000 1.017 129 T CA 0.326 62.401 62.100 -0.041 0.000 1.022 129 T CB 2.420 71.262 68.868 -0.043 0.000 1.013 129 T HN 1.766 nan 8.240 nan 0.000 0.465 130 A N 2.083 124.821 122.820 -0.136 0.000 2.343 130 A HA 0.746 5.067 4.320 0.002 0.000 0.308 130 A C 0.021 177.434 177.584 -0.286 0.000 1.092 130 A CA -0.897 50.959 52.037 -0.301 0.000 0.751 130 A CB 1.090 19.790 19.000 -0.500 0.000 1.203 130 A HN 1.320 nan 8.150 nan 0.000 0.452 131 S N 1.647 117.184 115.700 -0.272 0.000 2.659 131 S HA 0.630 5.101 4.470 0.002 0.000 0.312 131 S C -0.605 173.890 174.600 -0.175 0.000 1.114 131 S CA -0.590 57.493 58.200 -0.196 0.000 1.063 131 S CB 0.964 64.095 63.200 -0.115 0.000 0.996 131 S HN 0.730 nan 8.310 nan 0.000 0.478 132 V N 3.469 123.275 119.914 -0.180 0.000 2.509 132 V HA 0.557 4.678 4.120 0.002 0.000 0.284 132 V C -0.118 176.096 176.094 0.199 0.000 1.047 132 V CA -0.615 61.668 62.300 -0.029 0.000 0.952 132 V CB 1.396 33.133 31.823 -0.144 0.000 0.988 132 V HN 0.818 nan 8.190 nan 0.000 0.469 133 V N 3.602 123.738 119.914 0.370 0.000 2.604 133 V HA 0.451 4.572 4.120 0.002 0.000 0.305 133 V C -0.313 176.140 176.094 0.598 0.000 1.043 133 V CA -0.494 62.071 62.300 0.440 0.000 0.888 133 V CB 1.865 33.803 31.823 0.192 0.000 0.995 133 V HN 1.035 nan 8.190 nan 0.000 0.429 134 c N 6.205 125.080 118.600 0.459 0.000 2.417 134 c HA 0.854 5.425 4.570 0.002 0.000 0.324 134 c C -0.726 173.500 174.090 0.227 0.000 1.240 134 c CA -0.547 55.933 56.329 0.252 0.000 1.632 134 c CB 0.744 43.135 42.510 -0.198 0.000 2.241 134 c HN 0.876 nan 8.230 nan 0.000 0.499 135 L N 7.077 128.478 121.223 0.297 0.000 2.372 135 L HA 0.592 4.934 4.340 0.002 0.000 0.273 135 L C -1.017 176.005 176.870 0.253 0.000 0.989 135 L CA -0.202 54.821 54.840 0.304 0.000 0.841 135 L CB 1.286 43.620 42.059 0.459 0.000 1.225 135 L HN 0.642 nan 8.230 nan 0.000 0.414 136 L N 4.021 125.332 121.223 0.146 0.000 2.268 136 L HA 0.446 4.787 4.340 0.002 0.000 0.289 136 L C -0.222 176.840 176.870 0.320 0.000 1.064 136 L CA -0.393 54.491 54.840 0.072 0.000 0.824 136 L CB 0.624 42.529 42.059 -0.257 0.000 1.202 136 L HN 0.636 nan 8.230 nan 0.000 0.433 137 N N 2.946 121.840 118.700 0.323 0.000 2.438 137 N HA 0.195 4.936 4.740 0.002 0.000 0.282 137 N C -0.304 175.388 175.510 0.303 0.000 1.037 137 N CA -0.263 52.990 53.050 0.339 0.000 0.942 137 N CB 0.584 39.318 38.487 0.411 0.000 1.136 137 N HN 0.455 nan 8.380 nan 0.000 0.481 138 N N 1.579 120.405 118.700 0.210 0.000 2.642 138 N HA -0.220 4.521 4.740 0.002 0.000 0.269 138 N C -1.613 173.990 175.510 0.155 0.000 1.073 138 N CA 1.135 54.246 53.050 0.102 0.000 0.748 138 N CB -1.286 37.253 38.487 0.085 0.000 0.894 138 N HN 0.477 nan 8.380 nan 0.000 0.548 139 F N -1.407 118.577 119.950 0.057 0.000 2.611 139 F HA 0.857 5.385 4.527 0.002 0.000 0.324 139 F C -0.558 175.390 175.800 0.248 0.000 1.061 139 F CA -1.482 56.525 58.000 0.012 0.000 0.954 139 F CB 1.453 40.259 39.000 -0.323 0.000 1.301 139 F HN 0.047 nan 8.300 nan 0.000 0.482 140 Y N 1.484 121.974 120.300 0.316 0.000 2.436 140 Y HA 0.529 5.081 4.550 0.002 0.000 0.327 140 Y C -2.942 173.259 175.900 0.502 0.000 1.138 140 Y CA -2.395 55.915 58.100 0.351 0.000 1.042 140 Y CB 2.209 40.772 38.460 0.171 0.000 1.302 140 Y HN 0.410 nan 8.280 nan 0.000 0.439 141 P HA 0.131 nan 4.420 nan 0.000 0.302 141 P C 0.230 177.506 177.300 -0.038 0.000 1.301 141 P CA 0.413 63.056 63.100 -0.763 0.000 0.770 141 P CB 0.554 31.941 31.700 -0.521 0.000 1.458 142 R N -0.342 120.015 120.500 -0.239 0.000 2.254 142 R HA 0.088 4.429 4.340 0.002 0.000 0.193 142 R C 0.560 176.879 176.300 0.031 0.000 0.929 142 R CA 0.203 56.075 56.100 -0.380 0.000 1.038 142 R CB 0.071 29.784 30.300 -0.979 0.000 1.009 142 R HN 0.368 nan 8.270 nan 0.000 0.512 143 E N 1.109 121.307 120.200 -0.002 0.000 2.415 143 E HA 0.209 4.560 4.350 0.002 0.000 0.260 143 E C -1.456 175.198 176.600 0.091 0.000 1.016 143 E CA 0.071 56.472 56.400 0.001 0.000 0.924 143 E CB 0.853 30.513 29.700 -0.067 0.000 0.961 143 E HN 0.397 nan 8.360 nan 0.000 0.459 144 A N 4.832 127.675 122.820 0.038 0.000 2.594 144 A HA 0.522 4.843 4.320 0.002 0.000 0.295 144 A C -1.378 176.164 177.584 -0.070 0.000 1.071 144 A CA -0.811 51.212 52.037 -0.022 0.000 0.685 144 A CB 1.786 20.650 19.000 -0.227 0.000 1.285 144 A HN 0.540 nan 8.150 nan 0.000 0.405 145 K N 0.948 121.289 120.400 -0.099 0.000 2.471 145 K HA 0.627 4.948 4.320 0.002 0.000 0.252 145 K C -1.327 175.192 176.600 -0.135 0.000 0.938 145 K CA -0.545 55.686 56.287 -0.094 0.000 0.796 145 K CB 1.886 34.344 32.500 -0.069 0.000 1.161 145 K HN 1.110 nan 8.250 nan 0.000 0.425 146 V N 1.281 121.107 119.914 -0.148 0.000 2.409 146 V HA 0.488 4.609 4.120 0.002 0.000 0.291 146 V C -0.968 175.007 176.094 -0.200 0.000 1.020 146 V CA -0.743 61.416 62.300 -0.234 0.000 0.848 146 V CB 1.343 32.961 31.823 -0.342 0.000 0.990 146 V HN 0.748 nan 8.190 nan 0.000 0.430 147 Q N 4.689 124.381 119.800 -0.182 0.000 2.372 147 Q HA 0.470 4.812 4.340 0.002 0.000 0.259 147 Q C -1.352 174.631 176.000 -0.029 0.000 0.993 147 Q CA -0.146 55.617 55.803 -0.068 0.000 0.854 147 Q CB 1.274 29.989 28.738 -0.038 0.000 1.231 147 Q HN 0.865 nan 8.270 nan 0.000 0.462 148 W N 3.964 125.269 121.300 0.008 0.000 2.322 148 W HA 0.422 5.083 4.660 0.002 0.000 0.307 148 W C 0.053 176.568 176.519 -0.007 0.000 1.220 148 W CA -0.639 56.717 57.345 0.018 0.000 1.210 148 W CB 1.078 30.559 29.460 0.036 0.000 1.223 148 W HN 0.279 nan 8.180 nan 0.000 0.511 149 K N 2.798 123.382 120.400 0.307 0.000 2.578 149 K HA 0.388 4.709 4.320 0.002 0.000 0.250 149 K C -1.265 175.338 176.600 0.005 0.000 0.955 149 K CA -0.781 55.569 56.287 0.105 0.000 0.825 149 K CB 2.101 34.631 32.500 0.051 0.000 1.151 149 K HN 0.125 nan 8.250 nan 0.000 0.432 150 V N 4.283 124.121 119.914 -0.126 0.000 2.304 150 V HA 0.110 4.231 4.120 0.002 0.000 0.269 150 V C -0.222 175.692 176.094 -0.301 0.000 1.036 150 V CA -0.391 61.685 62.300 -0.373 0.000 0.840 150 V CB 0.681 32.199 31.823 -0.507 0.000 1.036 150 V HN 0.906 nan 8.190 nan 0.000 0.466 151 D N 4.234 124.470 120.400 -0.273 0.000 2.739 151 D HA -0.209 4.432 4.640 0.002 0.000 0.240 151 D C 0.886 177.131 176.300 -0.091 0.000 1.114 151 D CA 1.120 55.028 54.000 -0.153 0.000 0.695 151 D CB -0.995 39.756 40.800 -0.082 0.000 1.078 151 D HN 0.994 nan 8.370 nan 0.000 0.434 152 N N -1.797 116.856 118.700 -0.080 0.000 2.778 152 N HA -0.273 4.469 4.740 0.002 0.000 0.249 152 N C -0.390 175.100 175.510 -0.033 0.000 1.069 152 N CA 1.455 54.479 53.050 -0.044 0.000 0.831 152 N CB -0.595 37.871 38.487 -0.035 0.000 1.142 152 N HN 0.599 nan 8.380 nan 0.000 0.573 153 A N 0.110 122.902 122.820 -0.047 0.000 2.253 153 A HA 0.744 5.065 4.320 0.002 0.000 0.316 153 A C 0.765 178.340 177.584 -0.016 0.000 1.327 153 A CA 0.091 52.108 52.037 -0.034 0.000 0.917 153 A CB 0.335 19.306 19.000 -0.048 0.000 1.162 153 A HN 1.029 nan 8.150 nan 0.000 0.535 154 L N 2.754 123.981 121.223 0.007 0.000 2.578 154 L HA 0.357 4.698 4.340 0.002 0.000 0.279 154 L C 0.559 177.451 176.870 0.037 0.000 1.227 154 L CA 0.233 55.093 54.840 0.034 0.000 0.900 154 L CB -0.795 41.280 42.059 0.028 0.000 1.144 154 L HN 0.844 nan 8.230 nan 0.000 0.496 155 Q N 2.192 122.039 119.800 0.078 0.000 2.205 155 Q HA 0.798 5.140 4.340 0.002 0.000 0.249 155 Q C 0.016 176.063 176.000 0.079 0.000 0.948 155 Q CA 0.265 56.107 55.803 0.065 0.000 0.895 155 Q CB 1.772 30.555 28.738 0.075 0.000 1.249 155 Q HN 1.149 nan 8.270 nan 0.000 0.458 156 S N -2.241 113.489 115.700 0.050 0.000 2.543 156 S HA 0.569 5.040 4.470 0.002 0.000 0.273 156 S C 0.299 174.921 174.600 0.037 0.000 1.152 156 S CA -0.077 58.154 58.200 0.053 0.000 0.910 156 S CB 1.411 64.635 63.200 0.040 0.000 1.105 156 S HN 0.968 nan 8.310 nan 0.000 0.465 157 G N 2.626 111.453 108.800 0.044 0.000 2.148 157 G HA2 -0.294 3.667 3.960 0.002 0.000 0.254 157 G HA3 -0.294 3.667 3.960 0.002 0.000 0.254 157 G C 0.213 175.126 174.900 0.023 0.000 0.981 157 G CA 0.557 45.676 45.100 0.032 0.000 0.670 157 G HN 1.587 nan 8.290 nan 0.000 0.528 158 N N -0.454 118.257 118.700 0.018 0.000 2.194 158 N HA 0.275 5.016 4.740 0.002 0.000 0.231 158 N C 0.269 175.768 175.510 -0.019 0.000 1.247 158 N CA 0.662 53.706 53.050 -0.011 0.000 0.884 158 N CB 0.152 38.615 38.487 -0.041 0.000 1.146 158 N HN 0.723 nan 8.380 nan 0.000 0.516 159 S N -0.521 115.207 115.700 0.046 0.000 2.568 159 S HA 0.625 5.096 4.470 0.002 0.000 0.293 159 S C -0.800 173.880 174.600 0.133 0.000 1.089 159 S CA -0.776 57.493 58.200 0.115 0.000 0.945 159 S CB 2.310 65.697 63.200 0.311 0.000 1.077 159 S HN 0.128 nan 8.310 nan 0.000 0.485 160 Q N 0.617 120.507 119.800 0.150 0.000 2.274 160 Q HA 0.358 4.699 4.340 0.002 0.000 0.268 160 Q C -1.060 175.018 176.000 0.129 0.000 1.015 160 Q CA -0.352 55.519 55.803 0.114 0.000 0.775 160 Q CB 2.460 31.242 28.738 0.074 0.000 1.256 160 Q HN 0.708 nan 8.270 nan 0.000 0.442 161 E N 0.792 121.056 120.200 0.107 0.000 2.342 161 E HA 0.505 4.856 4.350 0.002 0.000 0.257 161 E C -0.654 175.993 176.600 0.079 0.000 1.150 161 E CA -0.307 56.149 56.400 0.093 0.000 0.926 161 E CB 1.516 31.257 29.700 0.070 0.000 1.074 161 E HN 0.302 nan 8.360 nan 0.000 0.449 162 S N 0.803 116.552 115.700 0.081 0.000 2.584 162 S HA 0.309 4.780 4.470 0.002 0.000 0.280 162 S C -1.822 172.833 174.600 0.092 0.000 1.162 162 S CA -0.708 57.537 58.200 0.075 0.000 0.951 162 S CB 1.395 64.633 63.200 0.064 0.000 1.108 162 S HN 0.260 nan 8.310 nan 0.000 0.464 163 V N 5.127 125.096 119.914 0.092 0.000 2.735 163 V HA 0.839 4.961 4.120 0.002 0.000 0.310 163 V C 0.497 176.657 176.094 0.109 0.000 1.061 163 V CA 0.153 62.524 62.300 0.118 0.000 0.913 163 V CB 1.902 33.797 31.823 0.120 0.000 1.005 163 V HN 1.141 nan 8.190 nan 0.000 0.428 164 T N 2.887 117.512 114.554 0.119 0.000 2.698 164 T HA 0.470 4.822 4.350 0.002 0.000 0.295 164 T C 0.072 174.849 174.700 0.129 0.000 1.007 164 T CA -0.112 62.042 62.100 0.090 0.000 0.980 164 T CB 0.983 69.883 68.868 0.054 0.000 1.036 164 T HN 0.801 nan 8.240 nan 0.000 0.526 165 E N -0.398 119.845 120.200 0.072 0.000 2.254 165 E HA 0.295 4.646 4.350 0.002 0.000 0.261 165 E C -0.019 176.542 176.600 -0.065 0.000 1.051 165 E CA -0.600 55.846 56.400 0.076 0.000 0.902 165 E CB 0.944 30.668 29.700 0.040 0.000 1.168 165 E HN 0.640 nan 8.360 nan 0.000 0.423 166 Q N 0.824 120.486 119.800 -0.229 0.000 2.414 166 Q HA -0.048 4.293 4.340 0.002 0.000 0.288 166 Q C -0.743 175.080 176.000 -0.296 0.000 1.086 166 Q CA 0.710 56.196 55.803 -0.528 0.000 0.943 166 Q CB 0.384 28.779 28.738 -0.572 0.000 1.282 166 Q HN 0.431 nan 8.270 nan 0.000 0.438 167 D N -0.767 119.451 120.400 -0.303 0.000 2.255 167 D HA 0.050 4.692 4.640 0.002 0.000 0.249 167 D C 0.608 176.808 176.300 -0.167 0.000 1.078 167 D CA -0.015 53.873 54.000 -0.187 0.000 0.896 167 D CB 0.998 41.703 40.800 -0.160 0.000 1.194 167 D HN 0.454 nan 8.370 nan 0.000 0.429 168 S N 2.588 118.222 115.700 -0.110 0.000 2.447 168 S HA -0.128 4.343 4.470 0.002 0.000 0.233 168 S C 1.261 175.812 174.600 -0.081 0.000 1.006 168 S CA 0.738 58.888 58.200 -0.085 0.000 0.957 168 S CB -0.111 63.060 63.200 -0.049 0.000 0.773 168 S HN 0.517 nan 8.310 nan 0.000 0.507 169 K N 1.236 121.585 120.400 -0.085 0.000 2.214 169 K HA 0.079 4.400 4.320 0.002 0.000 0.201 169 K C 0.647 177.193 176.600 -0.090 0.000 1.049 169 K CA 1.060 57.304 56.287 -0.072 0.000 0.978 169 K CB 0.049 32.517 32.500 -0.053 0.000 0.842 169 K HN 0.531 nan 8.250 nan 0.000 0.474 170 D N -0.957 119.373 120.400 -0.117 0.000 2.563 170 D HA 0.088 4.730 4.640 0.002 0.000 0.237 170 D C -0.347 175.829 176.300 -0.207 0.000 1.282 170 D CA -0.211 53.710 54.000 -0.133 0.000 0.816 170 D CB 0.457 41.201 40.800 -0.095 0.000 1.066 170 D HN -0.108 nan 8.370 nan 0.000 0.501 171 S N -0.648 114.895 115.700 -0.261 0.000 3.270 171 S HA -0.229 4.242 4.470 0.002 0.000 0.330 171 S C 0.860 175.181 174.600 -0.466 0.000 1.222 171 S CA 1.404 59.372 58.200 -0.386 0.000 0.971 171 S CB -2.559 60.385 63.200 -0.426 0.000 1.007 171 S HN 0.845 nan 8.310 nan 0.000 0.614 172 T N -1.583 112.754 114.554 -0.361 0.000 2.814 172 T HA 0.704 5.055 4.350 0.002 0.000 0.284 172 T C -0.051 174.314 174.700 -0.558 0.000 0.998 172 T CA -0.527 61.374 62.100 -0.332 0.000 0.935 172 T CB 0.687 69.463 68.868 -0.154 0.000 1.167 172 T HN 0.173 nan 8.240 nan 0.000 0.545 173 Y N -1.187 118.861 120.300 -0.419 0.000 2.659 173 Y HA 0.679 5.231 4.550 0.002 0.000 0.333 173 Y C 0.258 175.775 175.900 -0.637 0.000 1.064 173 Y CA -0.972 56.766 58.100 -0.604 0.000 1.141 173 Y CB 2.515 40.424 38.460 -0.919 0.000 1.316 173 Y HN 0.769 nan 8.280 nan 0.000 0.509 174 S N 1.321 116.955 115.700 -0.109 0.000 2.562 174 S HA 0.575 5.046 4.470 0.002 0.000 0.274 174 S C -1.816 172.971 174.600 0.312 0.000 1.160 174 S CA -0.658 57.660 58.200 0.196 0.000 0.933 174 S CB 1.445 64.721 63.200 0.127 0.000 1.100 174 S HN 0.571 nan 8.310 nan 0.000 0.468 175 L N 2.542 124.032 121.223 0.444 0.000 2.333 175 L HA 0.918 5.259 4.340 0.002 0.000 0.263 175 L C -0.870 176.106 176.870 0.176 0.000 1.014 175 L CA -0.312 54.695 54.840 0.278 0.000 0.820 175 L CB 2.037 44.266 42.059 0.282 0.000 1.352 175 L HN 0.740 nan 8.230 nan 0.000 0.421 176 S N 1.741 117.517 115.700 0.126 0.000 2.677 176 S HA 0.524 4.995 4.470 0.002 0.000 0.283 176 S C -1.153 173.517 174.600 0.115 0.000 1.159 176 S CA -0.485 57.782 58.200 0.112 0.000 1.001 176 S CB 1.740 64.992 63.200 0.086 0.000 1.032 176 S HN 0.631 nan 8.310 nan 0.000 0.487 177 S N 2.605 118.388 115.700 0.139 0.000 2.472 177 S HA 0.734 5.205 4.470 0.002 0.000 0.303 177 S C -0.764 174.083 174.600 0.413 0.000 1.099 177 S CA -0.319 58.014 58.200 0.221 0.000 1.077 177 S CB 1.184 64.455 63.200 0.118 0.000 1.031 177 S HN 0.803 nan 8.310 nan 0.000 0.487 178 T N 5.748 120.519 114.554 0.361 0.000 2.864 178 T HA 0.314 4.666 4.350 0.002 0.000 0.310 178 T C -0.693 174.084 174.700 0.128 0.000 1.040 178 T CA -0.479 61.780 62.100 0.266 0.000 0.977 178 T CB 0.658 69.595 68.868 0.115 0.000 0.976 178 T HN 0.552 nan 8.240 nan 0.000 0.459 179 L N 4.114 125.262 121.223 -0.125 0.000 2.319 179 L HA 0.461 4.802 4.340 0.002 0.000 0.280 179 L C -0.317 176.379 176.870 -0.291 0.000 1.099 179 L CA 0.321 54.856 54.840 -0.509 0.000 0.828 179 L CB 0.762 41.955 42.059 -1.443 0.000 1.150 179 L HN 0.581 nan 8.230 nan 0.000 0.442 180 T N 6.672 121.115 114.554 -0.185 0.000 2.824 180 T HA 0.681 5.032 4.350 0.002 0.000 0.282 180 T C -0.098 174.542 174.700 -0.100 0.000 0.993 180 T CA -0.340 61.682 62.100 -0.129 0.000 0.967 180 T CB 1.694 70.518 68.868 -0.073 0.000 0.960 180 T HN 0.473 nan 8.240 nan 0.000 0.441 181 L N 1.378 122.548 121.223 -0.088 0.000 2.322 181 L HA 0.684 5.025 4.340 0.002 0.000 0.252 181 L C 0.099 176.966 176.870 -0.005 0.000 1.055 181 L CA -1.322 53.504 54.840 -0.024 0.000 0.849 181 L CB 2.062 44.141 42.059 0.033 0.000 1.446 181 L HN 0.642 nan 8.230 nan 0.000 0.416 182 S N -1.178 114.547 115.700 0.041 0.000 2.554 182 S HA 0.239 4.710 4.470 0.002 0.000 0.278 182 S C 0.612 175.271 174.600 0.097 0.000 1.242 182 S CA -0.687 57.541 58.200 0.047 0.000 1.051 182 S CB 1.779 65.007 63.200 0.047 0.000 0.986 182 S HN 0.723 nan 8.310 nan 0.000 0.502 183 K N 1.986 122.436 120.400 0.083 0.000 2.089 183 K HA -0.233 4.089 4.320 0.002 0.000 0.210 183 K C 2.105 178.800 176.600 0.157 0.000 1.048 183 K CA 1.667 58.040 56.287 0.143 0.000 0.926 183 K CB -0.877 31.679 32.500 0.094 0.000 0.714 183 K HN 0.805 nan 8.250 nan 0.000 0.448 184 A N 1.089 123.970 122.820 0.102 0.000 1.892 184 A HA -0.247 4.075 4.320 0.002 0.000 0.218 184 A C 1.943 179.590 177.584 0.105 0.000 1.188 184 A CA 2.252 54.338 52.037 0.082 0.000 0.631 184 A CB -0.829 18.204 19.000 0.056 0.000 0.822 184 A HN 0.588 nan 8.150 nan 0.000 0.447 185 D N -2.436 118.049 120.400 0.141 0.000 2.162 185 D HA -0.128 4.514 4.640 0.002 0.000 0.203 185 D C 1.713 178.205 176.300 0.320 0.000 0.967 185 D CA 1.095 55.214 54.000 0.198 0.000 0.840 185 D CB -0.284 40.615 40.800 0.166 0.000 0.972 185 D HN 0.470 nan 8.370 nan 0.000 0.482 186 Y N 1.547 121.946 120.300 0.164 0.000 2.274 186 Y HA -0.030 4.522 4.550 0.002 0.000 0.290 186 Y C 1.343 177.396 175.900 0.256 0.000 1.145 186 Y CA 1.444 59.670 58.100 0.209 0.000 1.203 186 Y CB -0.064 38.418 38.460 0.036 0.000 0.984 186 Y HN 0.022 nan 8.280 nan 0.000 0.533 187 E N -0.443 119.791 120.200 0.056 0.000 2.445 187 E HA -0.033 4.318 4.350 0.002 0.000 0.189 187 E C 0.875 177.432 176.600 -0.071 0.000 1.069 187 E CA 0.012 56.374 56.400 -0.063 0.000 0.871 187 E CB 0.177 29.880 29.700 0.004 0.000 0.991 187 E HN 0.113 nan 8.360 nan 0.000 0.481 188 K N -0.056 120.300 120.400 -0.074 0.000 2.387 188 K HA 0.213 4.534 4.320 0.002 0.000 0.203 188 K C -0.769 175.444 176.600 -0.645 0.000 1.030 188 K CA 0.091 56.195 56.287 -0.305 0.000 1.099 188 K CB 0.388 32.695 32.500 -0.322 0.000 0.863 188 K HN 0.133 nan 8.250 nan 0.000 0.529 189 H N -1.925 117.089 119.070 -0.093 0.000 2.928 189 H HA 0.351 4.908 4.556 0.002 0.000 0.371 189 H C 0.636 175.840 175.328 -0.205 0.000 1.186 189 H CA -0.802 55.136 56.048 -0.184 0.000 1.134 189 H CB 2.409 31.991 29.762 -0.300 0.000 1.824 189 H HN -0.227 nan 8.280 nan 0.000 0.554 190 K N 0.621 120.942 120.400 -0.131 0.000 2.267 190 K HA 0.254 4.575 4.320 0.002 0.000 0.213 190 K C -0.376 176.112 176.600 -0.186 0.000 1.060 190 K CA 0.389 56.608 56.287 -0.115 0.000 0.935 190 K CB 0.680 33.132 32.500 -0.079 0.000 1.096 190 K HN 0.276 nan 8.250 nan 0.000 0.468 191 V N 3.123 122.873 119.914 -0.274 0.000 2.368 191 V HA 0.184 4.306 4.120 0.002 0.000 0.266 191 V C -1.065 174.742 176.094 -0.479 0.000 1.045 191 V CA -0.418 61.712 62.300 -0.283 0.000 0.899 191 V CB 0.236 31.961 31.823 -0.164 0.000 1.006 191 V HN 0.163 nan 8.190 nan 0.000 0.470 192 Y N 3.538 123.578 120.300 -0.433 0.000 2.353 192 Y HA 0.687 5.238 4.550 0.002 0.000 0.340 192 Y C 0.485 176.291 175.900 -0.157 0.000 0.972 192 Y CA -0.227 57.661 58.100 -0.354 0.000 1.157 192 Y CB 1.596 39.699 38.460 -0.595 0.000 1.157 192 Y HN 0.710 nan 8.280 nan 0.000 0.495 193 A N 2.071 124.991 122.820 0.166 0.000 2.384 193 A HA 0.767 5.089 4.320 0.002 0.000 0.312 193 A C -1.431 176.327 177.584 0.290 0.000 1.113 193 A CA -0.704 51.447 52.037 0.190 0.000 0.779 193 A CB 1.375 20.415 19.000 0.066 0.000 1.307 193 A HN 0.794 nan 8.150 nan 0.000 0.436 194 c N 1.173 119.819 118.600 0.077 0.000 2.442 194 c HA 0.637 5.208 4.570 0.002 0.000 0.335 194 c C -0.563 173.427 174.090 -0.166 0.000 1.134 194 c CA -0.364 55.847 56.329 -0.196 0.000 1.344 194 c CB -0.140 42.125 42.510 -0.407 0.000 1.956 194 c HN 0.917 nan 8.230 nan 0.000 0.438 195 E N 4.432 124.532 120.200 -0.166 0.000 2.109 195 E HA 0.553 4.904 4.350 0.002 0.000 0.278 195 E C -1.104 175.399 176.600 -0.162 0.000 0.954 195 E CA -0.260 56.064 56.400 -0.127 0.000 0.779 195 E CB 1.291 30.945 29.700 -0.077 0.000 1.093 195 E HN 0.628 nan 8.360 nan 0.000 0.401 196 V N 4.452 124.272 119.914 -0.157 0.000 2.370 196 V HA 0.278 4.399 4.120 0.002 0.000 0.283 196 V C -0.130 175.892 176.094 -0.121 0.000 1.023 196 V CA -0.556 61.642 62.300 -0.170 0.000 0.857 196 V CB 1.693 33.392 31.823 -0.207 0.000 0.985 196 V HN 0.704 nan 8.190 nan 0.000 0.443 197 T N 4.290 118.781 114.554 -0.105 0.000 2.771 197 T HA 0.649 5.000 4.350 0.002 0.000 0.281 197 T C -0.729 173.958 174.700 -0.022 0.000 0.982 197 T CA -0.428 61.634 62.100 -0.063 0.000 0.978 197 T CB 1.034 69.863 68.868 -0.064 0.000 0.930 197 T HN 0.825 nan 8.240 nan 0.000 0.447 198 H N 0.589 119.583 119.070 -0.125 0.000 3.037 198 H HA 0.314 4.871 4.556 0.002 0.000 0.355 198 H C 0.713 176.001 175.328 -0.068 0.000 1.263 198 H CA -0.665 55.312 56.048 -0.118 0.000 1.129 198 H CB 1.973 31.640 29.762 -0.158 0.000 1.861 198 H HN 0.542 nan 8.280 nan 0.000 0.546 199 Q N 1.810 121.206 119.800 -0.673 0.000 2.224 199 Q HA -0.045 4.296 4.340 0.002 0.000 0.203 199 Q C 1.309 177.235 176.000 -0.124 0.000 0.970 199 Q CA 1.699 57.283 55.803 -0.365 0.000 0.865 199 Q CB -0.193 28.290 28.738 -0.426 0.000 0.922 199 Q HN 0.891 nan 8.270 nan 0.000 0.445 200 G N 0.324 109.172 108.800 0.080 0.000 2.572 200 G HA2 0.056 4.017 3.960 0.002 0.000 0.216 200 G HA3 0.056 4.017 3.960 0.002 0.000 0.216 200 G C 0.416 175.387 174.900 0.118 0.000 1.133 200 G CA -0.120 45.100 45.100 0.199 0.000 0.791 200 G HN 0.177 nan 8.290 nan 0.000 0.538 201 L N 1.451 122.731 121.223 0.095 0.000 2.312 201 L HA 0.227 4.568 4.340 0.002 0.000 0.281 201 L C 1.859 178.734 176.870 0.009 0.000 1.070 201 L CA -0.454 54.409 54.840 0.038 0.000 0.805 201 L CB 1.896 43.969 42.059 0.022 0.000 1.174 201 L HN 0.181 nan 8.230 nan 0.000 0.434 202 S N 0.504 116.206 115.700 0.002 0.000 2.383 202 S HA -0.037 4.434 4.470 0.002 0.000 0.227 202 S C 0.646 175.238 174.600 -0.014 0.000 1.026 202 S CA 0.477 58.673 58.200 -0.006 0.000 0.981 202 S CB -0.132 63.066 63.200 -0.004 0.000 0.818 202 S HN 0.676 nan 8.310 nan 0.000 0.472 203 S N 1.181 116.871 115.700 -0.017 0.000 2.540 203 S HA 0.659 5.131 4.470 0.002 0.000 0.275 203 S C -3.322 171.260 174.600 -0.030 0.000 1.123 203 S CA -1.707 56.480 58.200 -0.023 0.000 0.907 203 S CB 1.256 64.443 63.200 -0.021 0.000 1.081 203 S HN 0.009 nan 8.310 nan 0.000 0.476 204 P HA 0.109 nan 4.420 nan 0.000 0.263 204 P C -0.915 176.354 177.300 -0.052 0.000 1.168 204 P CA -0.068 63.004 63.100 -0.047 0.000 0.759 204 P CB 0.294 31.965 31.700 -0.047 0.000 0.782 205 V N 3.643 123.516 119.914 -0.069 0.000 2.547 205 V HA 0.466 4.588 4.120 0.002 0.000 0.299 205 V C 0.262 176.306 176.094 -0.084 0.000 1.040 205 V CA -0.143 62.111 62.300 -0.076 0.000 0.913 205 V CB 1.983 33.750 31.823 -0.093 0.000 0.992 205 V HN 0.521 nan 8.190 nan 0.000 0.449 206 T N 3.253 117.767 114.554 -0.067 0.000 2.848 206 T HA 0.773 5.124 4.350 0.002 0.000 0.285 206 T C -0.214 174.460 174.700 -0.043 0.000 0.995 206 T CA -0.683 61.383 62.100 -0.057 0.000 0.970 206 T CB 1.560 70.406 68.868 -0.036 0.000 0.976 206 T HN 0.911 nan 8.240 nan 0.000 0.441 207 K N 1.077 121.458 120.400 -0.031 0.000 2.443 207 K HA 0.907 5.228 4.320 0.002 0.000 0.252 207 K C -0.255 176.395 176.600 0.083 0.000 0.933 207 K CA -0.904 55.386 56.287 0.007 0.000 0.792 207 K CB 1.554 34.038 32.500 -0.026 0.000 1.185 207 K HN 1.008 nan 8.250 nan 0.000 0.425 208 S N -0.019 115.752 115.700 0.119 0.000 2.656 208 S HA 0.922 5.393 4.470 0.002 0.000 0.273 208 S C -0.624 174.130 174.600 0.256 0.000 1.168 208 S CA -0.471 57.831 58.200 0.169 0.000 0.817 208 S CB 0.916 64.153 63.200 0.062 0.000 1.146 208 S HN 1.654 nan 8.310 nan 0.000 0.475 209 F N -0.715 119.326 119.950 0.153 0.000 2.726 209 F HA 0.766 5.294 4.527 0.002 0.000 0.324 209 F C -1.362 174.535 175.800 0.161 0.000 1.140 209 F CA -1.211 56.870 58.000 0.134 0.000 0.964 209 F CB 1.005 40.084 39.000 0.131 0.000 1.399 209 F HN 0.623 nan 8.300 nan 0.000 0.491 210 N N 0.876 119.778 118.700 0.337 0.000 2.443 210 N HA 0.338 5.079 4.740 0.002 0.000 0.269 210 N C -1.230 174.499 175.510 0.365 0.000 0.985 210 N CA -0.963 52.203 53.050 0.193 0.000 0.921 210 N CB 1.642 40.208 38.487 0.131 0.000 1.195 210 N HN 0.626 nan 8.380 nan 0.000 0.492 211 R N 1.755 122.430 120.500 0.293 0.000 2.505 211 R HA -0.119 4.223 4.340 0.002 0.000 0.274 211 R C 1.170 177.608 176.300 0.230 0.000 0.955 211 R CA 1.764 58.060 56.100 0.328 0.000 1.109 211 R CB -0.102 30.240 30.300 0.069 0.000 0.890 211 R HN 0.885 nan 8.270 nan 0.000 0.415 212 G N 3.109 112.050 108.800 0.235 0.000 2.412 212 G HA2 -0.379 3.583 3.960 0.002 0.000 0.252 212 G HA3 -0.379 3.583 3.960 0.002 0.000 0.252 212 G C 0.511 175.486 174.900 0.125 0.000 1.038 212 G CA 0.639 45.826 45.100 0.145 0.000 0.628 212 G HN 0.771 nan 8.290 nan 0.000 0.531 213 E N 0.236 120.530 120.200 0.157 0.000 2.485 213 E HA 0.246 4.597 4.350 0.002 0.000 0.194 213 E C 0.871 177.530 176.600 0.098 0.000 1.098 213 E CA 0.261 56.734 56.400 0.121 0.000 0.878 213 E CB -0.008 29.770 29.700 0.130 0.000 0.939 213 E HN 0.614 nan 8.360 nan 0.000 0.503 214 C N 0.000 119.346 119.300 0.077 0.000 2.653 214 C HA 0.000 4.461 4.460 0.002 0.000 0.325 214 C CA 0.000 59.025 59.018 0.012 0.000 1.963 214 C CB 0.000 27.689 27.740 -0.085 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568