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 3b2u_1_G DATA FIRST_RESID 1 DATA SEQUENCE EIVMTQSPAT LSLSPGERAT LScRASQSVS SYLAWYQQKP GQAPRLLIYD DATA SEQUENCE ASNRATGIPA RFSGSGSGTD FTLTISSLEP EDFAVYYcHQ YGSTPLTFGG DATA SEQUENCE GTKAEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.600 176.600 0.000 0.000 1.382 1 E CA 0.000 56.401 56.400 0.002 0.000 0.976 1 E CB 0.000 29.704 29.700 0.007 0.000 0.812 2 I N 1.902 122.466 120.570 -0.010 0.000 2.363 2 I HA 0.174 4.344 4.170 -0.001 0.000 0.292 2 I C -0.234 175.880 176.117 -0.005 0.000 1.075 2 I CA -0.896 60.397 61.300 -0.013 0.000 1.333 2 I CB 0.803 38.783 38.000 -0.033 0.000 1.415 2 I HN 0.264 nan 8.210 nan 0.000 0.502 3 V N 7.773 127.694 119.914 0.011 0.000 2.488 3 V HA 0.224 4.343 4.120 -0.001 0.000 0.277 3 V C 0.508 176.619 176.094 0.029 0.000 1.046 3 V CA -0.304 62.011 62.300 0.026 0.000 0.986 3 V CB 1.171 33.014 31.823 0.033 0.000 0.989 3 V HN 0.577 nan 8.190 nan 0.000 0.475 4 M N 5.013 124.636 119.600 0.038 0.000 2.101 4 M HA 0.344 4.824 4.480 -0.001 0.000 0.340 4 M C 0.041 176.386 176.300 0.074 0.000 1.057 4 M CA -0.270 55.055 55.300 0.041 0.000 0.984 4 M CB 1.172 33.785 32.600 0.023 0.000 1.560 4 M HN 0.766 nan 8.290 nan 0.000 0.435 5 T N 1.528 116.129 114.554 0.078 0.000 2.771 5 T HA 0.652 5.002 4.350 -0.001 0.000 0.281 5 T C -0.183 174.586 174.700 0.114 0.000 0.982 5 T CA -0.848 61.308 62.100 0.093 0.000 0.978 5 T CB 1.654 70.569 68.868 0.078 0.000 0.930 5 T HN 0.607 nan 8.240 nan 0.000 0.447 6 Q N 1.714 121.593 119.800 0.131 0.000 2.274 6 Q HA 0.680 5.020 4.340 -0.001 0.000 0.260 6 Q C -0.412 175.669 176.000 0.135 0.000 0.974 6 Q CA -0.928 54.971 55.803 0.160 0.000 0.876 6 Q CB 2.052 30.905 28.738 0.192 0.000 1.297 6 Q HN 0.936 nan 8.270 nan 0.000 0.446 7 S N 1.117 116.900 115.700 0.138 0.000 2.570 7 S HA 0.663 5.132 4.470 -0.001 0.000 0.270 7 S C -2.818 171.842 174.600 0.100 0.000 1.149 7 S CA -1.278 56.985 58.200 0.105 0.000 0.837 7 S CB 1.701 64.952 63.200 0.085 0.000 1.124 7 S HN 0.341 nan 8.310 nan 0.000 0.465 8 P HA 0.286 nan 4.420 nan 0.000 0.274 8 P C 0.658 178.008 177.300 0.083 0.000 1.264 8 P CA -0.123 63.020 63.100 0.072 0.000 0.795 8 P CB 0.282 32.017 31.700 0.060 0.000 1.064 9 A N -0.495 122.370 122.820 0.074 0.000 2.123 9 A HA 0.131 4.450 4.320 -0.001 0.000 0.214 9 A C 0.781 178.414 177.584 0.081 0.000 1.152 9 A CA 1.188 53.271 52.037 0.077 0.000 0.728 9 A CB -0.504 18.535 19.000 0.066 0.000 0.814 9 A HN 0.580 nan 8.150 nan 0.000 0.464 10 T N -0.480 114.122 114.554 0.081 0.000 2.933 10 T HA 0.617 4.967 4.350 -0.001 0.000 0.305 10 T C -1.162 173.598 174.700 0.100 0.000 1.092 10 T CA -0.303 61.855 62.100 0.096 0.000 1.008 10 T CB 1.612 70.531 68.868 0.084 0.000 1.102 10 T HN 0.129 nan 8.240 nan 0.000 0.469 11 L N 1.852 123.151 121.223 0.126 0.000 2.410 11 L HA 0.561 4.900 4.340 -0.001 0.000 0.270 11 L C -0.287 176.688 176.870 0.175 0.000 0.983 11 L CA -0.779 54.135 54.840 0.123 0.000 0.822 11 L CB 2.307 44.425 42.059 0.098 0.000 1.285 11 L HN 0.569 nan 8.230 nan 0.000 0.409 12 S N 4.603 120.402 115.700 0.164 0.000 2.420 12 S HA 0.727 5.197 4.470 -0.001 0.000 0.313 12 S C -0.343 174.370 174.600 0.189 0.000 1.079 12 S CA -0.441 57.878 58.200 0.199 0.000 1.104 12 S CB 0.506 63.826 63.200 0.199 0.000 0.969 12 S HN 0.342 nan 8.310 nan 0.000 0.471 13 L N 1.324 122.708 121.223 0.268 0.000 2.322 13 L HA 0.643 4.982 4.340 -0.001 0.000 0.252 13 L C -0.175 176.879 176.870 0.307 0.000 1.055 13 L CA -0.730 54.268 54.840 0.263 0.000 0.849 13 L CB 2.231 44.426 42.059 0.225 0.000 1.446 13 L HN 0.415 nan 8.230 nan 0.000 0.416 14 S N -0.073 115.777 115.700 0.250 0.000 2.536 14 S HA 0.522 4.991 4.470 -0.001 0.000 0.298 14 S C -2.634 172.114 174.600 0.246 0.000 1.083 14 S CA -1.156 57.166 58.200 0.203 0.000 0.995 14 S CB 2.145 65.392 63.200 0.078 0.000 1.058 14 S HN 0.232 nan 8.310 nan 0.000 0.488 15 P HA 0.146 nan 4.420 nan 0.000 0.258 15 P C 0.857 178.199 177.300 0.070 0.000 1.172 15 P CA 1.279 64.483 63.100 0.174 0.000 0.762 15 P CB 0.097 31.880 31.700 0.138 0.000 0.764 16 G N 2.331 111.143 108.800 0.020 0.000 2.259 16 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.217 16 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.217 16 G C 0.039 174.923 174.900 -0.026 0.000 1.001 16 G CA -0.405 44.689 45.100 -0.010 0.000 0.627 16 G HN 0.530 nan 8.290 nan 0.000 0.501 17 E N 0.636 120.828 120.200 -0.012 0.000 2.349 17 E HA 0.506 4.856 4.350 -0.001 0.000 0.262 17 E C 0.496 177.057 176.600 -0.064 0.000 1.088 17 E CA -0.749 55.638 56.400 -0.023 0.000 0.899 17 E CB 1.074 30.780 29.700 0.009 0.000 1.044 17 E HN 0.339 nan 8.360 nan 0.000 0.420 18 R N 0.678 121.137 120.500 -0.068 0.000 2.441 18 R HA 0.405 4.745 4.340 -0.001 0.000 0.284 18 R C -1.216 175.020 176.300 -0.107 0.000 1.070 18 R CA -0.154 55.885 56.100 -0.101 0.000 1.047 18 R CB 0.690 30.938 30.300 -0.087 0.000 1.016 18 R HN 0.520 nan 8.270 nan 0.000 0.477 19 A N 2.632 125.357 122.820 -0.159 0.000 2.331 19 A HA 0.435 4.755 4.320 -0.001 0.000 0.320 19 A C -0.748 176.727 177.584 -0.182 0.000 1.138 19 A CA -0.663 51.276 52.037 -0.163 0.000 0.790 19 A CB 1.495 20.363 19.000 -0.219 0.000 1.206 19 A HN 0.783 nan 8.150 nan 0.000 0.470 20 T N 1.163 115.634 114.554 -0.138 0.000 2.815 20 T HA 0.658 5.007 4.350 -0.001 0.000 0.289 20 T C -0.491 174.139 174.700 -0.116 0.000 1.000 20 T CA -0.525 61.491 62.100 -0.141 0.000 0.958 20 T CB 0.219 69.033 68.868 -0.090 0.000 0.944 20 T HN 0.504 nan 8.240 nan 0.000 0.442 21 L N 2.181 123.300 121.223 -0.173 0.000 2.331 21 L HA 0.779 5.119 4.340 -0.001 0.000 0.275 21 L C 0.418 177.328 176.870 0.067 0.000 1.022 21 L CA -1.135 53.660 54.840 -0.076 0.000 0.812 21 L CB 1.765 43.741 42.059 -0.138 0.000 1.257 21 L HN 0.693 nan 8.230 nan 0.000 0.435 22 S N 1.114 116.929 115.700 0.191 0.000 2.509 22 S HA 0.625 5.094 4.470 -0.001 0.000 0.297 22 S C -0.929 173.893 174.600 0.369 0.000 1.118 22 S CA -0.483 57.872 58.200 0.259 0.000 1.074 22 S CB 1.438 64.729 63.200 0.152 0.000 1.038 22 S HN 0.785 nan 8.310 nan 0.000 0.498 23 c N 6.485 125.319 118.600 0.390 0.000 2.551 23 c HA 0.688 5.257 4.570 -0.001 0.000 0.332 23 c C -1.073 173.175 174.090 0.263 0.000 1.139 23 c CA -0.603 55.894 56.329 0.281 0.000 1.328 23 c CB 0.734 43.312 42.510 0.114 0.000 1.903 23 c HN 0.966 nan 8.230 nan 0.000 0.459 24 R N 3.509 124.115 120.500 0.176 0.000 2.562 24 R HA 0.764 5.103 4.340 -0.001 0.000 0.298 24 R C -0.313 176.063 176.300 0.126 0.000 0.961 24 R CA -0.131 56.061 56.100 0.153 0.000 0.881 24 R CB 2.065 32.425 30.300 0.101 0.000 1.159 24 R HN 0.928 nan 8.270 nan 0.000 0.450 25 A N 1.079 123.984 122.820 0.141 0.000 2.324 25 A HA 0.305 4.624 4.320 -0.001 0.000 0.330 25 A C 1.051 178.670 177.584 0.058 0.000 1.165 25 A CA -0.407 51.683 52.037 0.089 0.000 0.813 25 A CB 1.044 20.115 19.000 0.118 0.000 1.197 25 A HN 0.835 nan 8.150 nan 0.000 0.484 26 S N 1.632 117.354 115.700 0.037 0.000 2.414 26 S HA 0.004 4.474 4.470 -0.001 0.000 0.227 26 S C 0.630 175.242 174.600 0.021 0.000 1.022 26 S CA 0.900 59.116 58.200 0.027 0.000 0.958 26 S CB -0.232 62.982 63.200 0.023 0.000 0.797 26 S HN 0.771 nan 8.310 nan 0.000 0.493 27 Q N 0.639 120.451 119.800 0.019 0.000 2.496 27 Q HA 0.603 4.942 4.340 -0.001 0.000 0.286 27 Q C -0.755 175.260 176.000 0.024 0.000 1.103 27 Q CA -0.743 55.069 55.803 0.016 0.000 0.813 27 Q CB 1.600 30.344 28.738 0.009 0.000 1.444 27 Q HN 0.206 nan 8.270 nan 0.000 0.443 28 S N -0.199 115.514 115.700 0.022 0.000 2.568 28 S HA 0.160 4.630 4.470 -0.001 0.000 0.282 28 S C 0.372 174.995 174.600 0.039 0.000 1.338 28 S CA -0.028 58.191 58.200 0.032 0.000 1.045 28 S CB 0.313 63.524 63.200 0.018 0.000 0.873 28 S HN 0.688 nan 8.310 nan 0.000 0.516 29 V N 1.754 121.706 119.914 0.062 0.000 3.111 29 V HA 0.397 4.516 4.120 -0.001 0.000 0.343 29 V C 0.698 176.802 176.094 0.016 0.000 1.417 29 V CA 0.391 62.711 62.300 0.034 0.000 1.142 29 V CB -1.061 30.727 31.823 -0.059 0.000 1.114 29 V HN 1.089 nan 8.190 nan 0.000 0.520 30 S N 2.424 118.126 115.700 0.004 0.000 4.137 30 S HA -0.364 4.105 4.470 -0.001 0.000 0.550 30 S C 1.394 175.907 174.600 -0.145 0.000 1.887 30 S CA 3.388 61.512 58.200 -0.127 0.000 4.230 30 S CB -1.631 61.399 63.200 -0.283 0.000 0.378 30 S HN 2.345 nan 8.310 nan 0.000 0.490 31 S N -0.042 115.359 115.700 -0.498 0.000 2.650 31 S HA 0.378 4.848 4.470 -0.001 0.000 0.240 31 S C 0.253 174.590 174.600 -0.439 0.000 1.007 31 S CA -0.094 57.911 58.200 -0.325 0.000 0.984 31 S CB -0.129 62.915 63.200 -0.260 0.000 0.910 31 S HN 0.633 nan 8.310 nan 0.000 0.509 32 Y N 1.795 121.900 120.300 -0.324 0.000 2.994 32 Y HA 0.528 5.078 4.550 -0.001 0.000 0.393 32 Y C 0.074 175.264 175.900 -1.182 0.000 1.118 32 Y CA -0.851 56.757 58.100 -0.820 0.000 1.906 32 Y CB -0.152 37.803 38.460 -0.841 0.000 1.925 32 Y HN 0.293 nan 8.280 nan 0.000 0.446 33 L N 1.081 121.972 121.223 -0.552 0.000 2.334 33 L HA 0.907 5.246 4.340 -0.001 0.000 0.273 33 L C -0.542 176.252 176.870 -0.126 0.000 1.013 33 L CA -0.583 53.933 54.840 -0.540 0.000 0.816 33 L CB 1.481 42.919 42.059 -1.035 0.000 1.278 33 L HN 0.178 nan 8.230 nan 0.000 0.431 34 A N 2.922 125.690 122.820 -0.087 0.000 2.454 34 A HA 0.783 5.103 4.320 -0.001 0.000 0.302 34 A C -2.145 175.371 177.584 -0.113 0.000 1.079 34 A CA -0.471 51.617 52.037 0.084 0.000 0.731 34 A CB 0.865 20.088 19.000 0.373 0.000 1.299 34 A HN 0.700 nan 8.150 nan 0.000 0.413 35 W N -0.097 121.199 121.300 -0.007 0.000 2.736 35 W HA 0.688 5.348 4.660 -0.001 0.000 0.335 35 W C -1.219 175.222 176.519 -0.130 0.000 1.059 35 W CA -0.033 57.353 57.345 0.068 0.000 1.226 35 W CB 1.722 31.236 29.460 0.090 0.000 1.416 35 W HN 0.620 nan 8.180 nan 0.000 0.505 36 Y N 1.209 121.812 120.300 0.506 0.000 2.477 36 Y HA 0.333 4.883 4.550 -0.001 0.000 0.347 36 Y C -0.149 175.911 175.900 0.267 0.000 0.981 36 Y CA -1.264 57.033 58.100 0.329 0.000 1.033 36 Y CB 2.410 41.049 38.460 0.298 0.000 1.245 36 Y HN 0.294 nan 8.280 nan 0.000 0.455 37 Q N 2.895 122.823 119.800 0.213 0.000 2.312 37 Q HA 0.436 4.776 4.340 -0.001 0.000 0.263 37 Q C -1.544 174.437 176.000 -0.032 0.000 0.995 37 Q CA -0.835 54.899 55.803 -0.115 0.000 0.853 37 Q CB 1.966 30.575 28.738 -0.215 0.000 1.300 37 Q HN 0.796 nan 8.270 nan 0.000 0.448 38 Q N 3.302 123.042 119.800 -0.101 0.000 2.292 38 Q HA 0.384 4.724 4.340 -0.001 0.000 0.270 38 Q C -1.550 174.427 176.000 -0.040 0.000 1.024 38 Q CA -0.556 55.244 55.803 -0.005 0.000 0.768 38 Q CB 1.621 30.434 28.738 0.124 0.000 1.250 38 Q HN 0.534 nan 8.270 nan 0.000 0.447 39 K N 3.293 123.685 120.400 -0.014 0.000 2.139 39 K HA 0.571 4.891 4.320 -0.001 0.000 0.243 39 K C -2.532 174.077 176.600 0.015 0.000 0.983 39 K CA -2.043 54.246 56.287 0.004 0.000 0.890 39 K CB 1.096 33.603 32.500 0.012 0.000 1.090 39 K HN 0.415 nan 8.250 nan 0.000 0.445 40 P HA 0.021 nan 4.420 nan 0.000 0.271 40 P C 0.437 177.745 177.300 0.013 0.000 1.216 40 P CA 0.413 63.527 63.100 0.023 0.000 0.771 40 P CB 0.502 32.219 31.700 0.028 0.000 0.864 41 G N 1.156 109.961 108.800 0.008 0.000 2.175 41 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.265 41 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.265 41 G C 0.054 174.951 174.900 -0.006 0.000 0.979 41 G CA 0.096 45.196 45.100 -0.000 0.000 0.663 41 G HN 0.609 nan 8.290 nan 0.000 0.533 42 Q N -0.645 119.152 119.800 -0.005 0.000 2.378 42 Q HA 0.767 5.107 4.340 -0.001 0.000 0.276 42 Q C 0.246 176.233 176.000 -0.020 0.000 1.083 42 Q CA -0.432 55.365 55.803 -0.009 0.000 0.856 42 Q CB 1.828 30.565 28.738 -0.001 0.000 1.383 42 Q HN 0.636 nan 8.270 nan 0.000 0.458 43 A N 1.152 123.957 122.820 -0.025 0.000 2.286 43 A HA 0.566 4.886 4.320 -0.001 0.000 0.286 43 A C -2.286 175.284 177.584 -0.023 0.000 1.097 43 A CA -1.319 50.691 52.037 -0.046 0.000 0.821 43 A CB -0.363 18.608 19.000 -0.050 0.000 1.076 43 A HN 0.393 nan 8.150 nan 0.000 0.490 44 P HA 0.369 nan 4.420 nan 0.000 0.265 44 P C -0.167 177.220 177.300 0.144 0.000 1.193 44 P CA 0.452 63.575 63.100 0.038 0.000 0.765 44 P CB 0.260 31.877 31.700 -0.138 0.000 0.823 45 R N 3.030 123.644 120.500 0.191 0.000 2.295 45 R HA 0.396 4.735 4.340 -0.001 0.000 0.324 45 R C -0.459 175.952 176.300 0.185 0.000 0.968 45 R CA -0.955 55.241 56.100 0.160 0.000 0.837 45 R CB 0.008 30.336 30.300 0.047 0.000 1.133 45 R HN 0.607 nan 8.270 nan 0.000 0.450 46 L N 3.114 124.413 121.223 0.126 0.000 2.513 46 L HA 0.194 4.534 4.340 -0.001 0.000 0.272 46 L C 0.585 177.375 176.870 -0.134 0.000 1.187 46 L CA 0.487 55.199 54.840 -0.213 0.000 0.895 46 L CB 0.429 42.399 42.059 -0.148 0.000 1.147 46 L HN 0.836 nan 8.230 nan 0.000 0.483 47 L N 5.310 126.443 121.223 -0.150 0.000 2.433 47 L HA 0.323 4.662 4.340 -0.001 0.000 0.200 47 L C -0.004 176.863 176.870 -0.005 0.000 1.059 47 L CA -0.085 54.681 54.840 -0.123 0.000 0.835 47 L CB 0.020 41.967 42.059 -0.188 0.000 1.076 47 L HN 0.436 nan 8.230 nan 0.000 0.481 48 I N -0.313 120.302 120.570 0.074 0.000 2.647 48 I HA 0.340 4.510 4.170 -0.001 0.000 0.295 48 I C -1.043 175.192 176.117 0.197 0.000 1.078 48 I CA -0.701 60.685 61.300 0.144 0.000 1.048 48 I CB 1.855 40.004 38.000 0.249 0.000 1.239 48 I HN 0.027 nan 8.210 nan 0.000 0.421 49 Y N 0.989 121.345 120.300 0.094 0.000 2.605 49 Y HA 0.530 5.079 4.550 -0.001 0.000 0.343 49 Y C -0.077 175.925 175.900 0.170 0.000 1.036 49 Y CA -1.280 56.899 58.100 0.132 0.000 1.065 49 Y CB 0.811 39.319 38.460 0.080 0.000 1.288 49 Y HN 0.589 nan 8.280 nan 0.000 0.481 50 D N 1.168 121.775 120.400 0.345 0.000 2.733 50 D HA -0.298 4.341 4.640 -0.001 0.000 0.232 50 D C 1.245 177.556 176.300 0.019 0.000 1.161 50 D CA 1.859 55.966 54.000 0.179 0.000 0.653 50 D CB -1.230 39.688 40.800 0.196 0.000 1.052 50 D HN 1.480 nan 8.370 nan 0.000 0.424 51 A N -1.618 121.231 122.820 0.049 0.000 2.070 51 A HA -0.399 3.921 4.320 -0.001 0.000 0.231 51 A C 1.894 179.550 177.584 0.120 0.000 0.501 51 A CA 2.894 55.001 52.037 0.116 0.000 1.119 51 A CB -1.906 17.199 19.000 0.176 0.000 1.430 51 A HN 1.078 nan 8.150 nan 0.000 0.706 52 S N -0.711 114.994 115.700 0.009 0.000 2.526 52 S HA 0.253 4.723 4.470 -0.001 0.000 0.220 52 S C 0.263 174.800 174.600 -0.106 0.000 1.017 52 S CA 0.288 58.478 58.200 -0.018 0.000 0.930 52 S CB -0.151 63.041 63.200 -0.014 0.000 0.856 52 S HN 0.676 nan 8.310 nan 0.000 0.497 53 N N 2.893 121.427 118.700 -0.276 0.000 2.411 53 N HA 0.144 4.884 4.740 -0.001 0.000 0.259 53 N C -0.498 174.811 175.510 -0.334 0.000 1.103 53 N CA -0.105 52.664 53.050 -0.468 0.000 0.954 53 N CB 0.884 38.672 38.487 -1.164 0.000 1.085 53 N HN 0.327 nan 8.380 nan 0.000 0.485 54 R N 2.396 122.828 120.500 -0.113 0.000 2.296 54 R HA 0.209 4.549 4.340 -0.001 0.000 0.323 54 R C -0.076 176.295 176.300 0.118 0.000 1.067 54 R CA -0.469 55.640 56.100 0.014 0.000 0.946 54 R CB 0.339 30.661 30.300 0.037 0.000 0.991 54 R HN 0.539 nan 8.270 nan 0.000 0.448 55 A N 3.631 126.565 122.820 0.190 0.000 2.507 55 A HA 0.063 4.382 4.320 -0.001 0.000 0.235 55 A C 0.285 177.939 177.584 0.116 0.000 1.070 55 A CA 0.205 52.373 52.037 0.220 0.000 0.768 55 A CB 0.064 19.147 19.000 0.138 0.000 1.011 55 A HN 0.880 nan 8.150 nan 0.000 0.502 56 T N -0.254 114.358 114.554 0.096 0.000 2.934 56 T HA 0.433 4.783 4.350 -0.001 0.000 0.306 56 T C 1.379 176.105 174.700 0.044 0.000 1.042 56 T CA 0.472 62.610 62.100 0.063 0.000 1.145 56 T CB 0.786 69.680 68.868 0.044 0.000 0.982 56 T HN 2.470 nan 8.240 nan 0.000 0.544 57 G N 2.922 111.748 108.800 0.043 0.000 2.383 57 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.229 57 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.229 57 G C 0.242 175.169 174.900 0.045 0.000 1.089 57 G CA -0.074 45.049 45.100 0.038 0.000 0.640 57 G HN 1.507 nan 8.290 nan 0.000 0.510 58 I N 1.793 122.387 120.570 0.039 0.000 2.648 58 I HA 0.607 4.776 4.170 -0.001 0.000 0.284 58 I C -1.629 174.564 176.117 0.127 0.000 1.153 58 I CA -1.697 59.628 61.300 0.042 0.000 1.426 58 I CB 0.437 38.395 38.000 -0.070 0.000 1.381 58 I HN 0.043 nan 8.210 nan 0.000 0.571 59 P HA 0.133 nan 4.420 nan 0.000 0.271 59 P C 0.294 177.718 177.300 0.207 0.000 1.233 59 P CA -0.253 62.971 63.100 0.207 0.000 0.789 59 P CB 0.734 32.569 31.700 0.225 0.000 0.951 60 A N 2.066 124.942 122.820 0.092 0.000 2.125 60 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 60 A C 1.871 179.450 177.584 -0.009 0.000 1.156 60 A CA 1.218 53.281 52.037 0.043 0.000 0.671 60 A CB -0.907 18.100 19.000 0.013 0.000 0.794 60 A HN 0.666 nan 8.150 nan 0.000 0.459 61 R N -1.737 118.711 120.500 -0.086 0.000 2.280 61 R HA 0.095 4.434 4.340 -0.001 0.000 0.207 61 R C -0.573 175.505 176.300 -0.369 0.000 1.043 61 R CA 0.190 56.132 56.100 -0.264 0.000 1.006 61 R CB -0.392 29.675 30.300 -0.388 0.000 0.885 61 R HN 0.356 nan 8.270 nan 0.000 0.467 62 F N 1.502 121.409 119.950 -0.070 0.000 2.408 62 F HA 0.357 4.884 4.527 -0.001 0.000 0.344 62 F C 0.367 176.110 175.800 -0.095 0.000 1.112 62 F CA -0.413 57.529 58.000 -0.097 0.000 1.096 62 F CB 1.847 40.812 39.000 -0.059 0.000 1.129 62 F HN -0.004 nan 8.300 nan 0.000 0.486 63 S N 2.326 118.049 115.700 0.038 0.000 2.543 63 S HA 0.818 5.288 4.470 -0.001 0.000 0.273 63 S C -0.922 173.632 174.600 -0.077 0.000 1.152 63 S CA -0.445 57.744 58.200 -0.018 0.000 0.910 63 S CB 1.403 64.578 63.200 -0.042 0.000 1.105 63 S HN 1.016 nan 8.310 nan 0.000 0.465 64 G N 1.278 110.057 108.800 -0.035 0.000 2.605 64 G HA2 0.841 4.800 3.960 -0.001 0.000 0.296 64 G HA3 0.841 4.800 3.960 -0.001 0.000 0.296 64 G C -0.642 174.307 174.900 0.082 0.000 1.304 64 G CA -0.203 44.891 45.100 -0.010 0.000 0.941 64 G HN 1.795 nan 8.290 nan 0.000 0.475 65 S N -1.447 114.352 115.700 0.165 0.000 2.703 65 S HA 0.926 5.396 4.470 -0.001 0.000 0.273 65 S C 0.045 174.779 174.600 0.223 0.000 1.178 65 S CA 0.431 58.725 58.200 0.156 0.000 0.838 65 S CB 1.256 64.490 63.200 0.056 0.000 1.178 65 S HN 2.776 nan 8.310 nan 0.000 0.494 66 G N -0.078 108.765 108.800 0.072 0.000 2.603 66 G HA2 0.438 4.398 3.960 -0.001 0.000 0.686 66 G HA3 0.438 4.398 3.960 -0.001 0.000 0.686 66 G C -0.380 174.396 174.900 -0.207 0.000 1.286 66 G CA 0.295 45.309 45.100 -0.143 0.000 0.871 66 G HN 2.447 nan 8.290 nan 0.000 0.568 67 S N -1.368 114.004 115.700 -0.547 0.000 2.643 67 S HA 0.945 5.415 4.470 -0.001 0.000 0.270 67 S C 1.350 175.657 174.600 -0.489 0.000 1.166 67 S CA 0.730 58.730 58.200 -0.334 0.000 0.815 67 S CB 1.244 64.361 63.200 -0.138 0.000 1.139 67 S HN 3.101 nan 8.310 nan 0.000 0.472 68 G N 1.519 110.237 108.800 -0.136 0.000 3.729 68 G HA2 -0.404 3.555 3.960 -0.001 0.000 0.327 68 G HA3 -0.404 3.555 3.960 -0.001 0.000 0.327 68 G C 1.033 175.920 174.900 -0.022 0.000 1.293 68 G CA 2.038 47.091 45.100 -0.077 0.000 1.011 68 G HN 2.145 nan 8.290 nan 0.000 0.673 69 T N -2.670 111.793 114.554 -0.152 0.000 2.978 69 T HA 0.444 4.794 4.350 -0.001 0.000 0.248 69 T C 0.342 174.972 174.700 -0.116 0.000 1.018 69 T CA 1.158 63.237 62.100 -0.034 0.000 1.026 69 T CB 0.761 69.617 68.868 -0.021 0.000 1.032 69 T HN 0.497 nan 8.240 nan 0.000 0.485 70 D N 0.396 120.516 120.400 -0.467 0.000 2.391 70 D HA 0.645 5.285 4.640 -0.001 0.000 0.245 70 D C -1.513 174.396 176.300 -0.651 0.000 1.069 70 D CA -0.581 53.211 54.000 -0.346 0.000 0.831 70 D CB 1.035 41.719 40.800 -0.193 0.000 1.204 70 D HN 0.168 nan 8.370 nan 0.000 0.503 71 F N 0.600 120.612 119.950 0.104 0.000 2.599 71 F HA 0.574 5.100 4.527 -0.001 0.000 0.311 71 F C 0.044 176.024 175.800 0.300 0.000 1.076 71 F CA -0.699 57.417 58.000 0.195 0.000 0.937 71 F CB 2.625 41.748 39.000 0.206 0.000 1.282 71 F HN -0.022 nan 8.300 nan 0.000 0.460 72 T N 2.819 117.661 114.554 0.480 0.000 2.991 72 T HA 0.479 4.828 4.350 -0.001 0.000 0.303 72 T C -1.661 173.013 174.700 -0.044 0.000 1.015 72 T CA -0.451 61.781 62.100 0.221 0.000 1.007 72 T CB 1.740 70.652 68.868 0.073 0.000 1.034 72 T HN 0.474 nan 8.240 nan 0.000 0.446 73 L N 3.350 124.247 121.223 -0.543 0.000 2.282 73 L HA 0.712 5.052 4.340 -0.001 0.000 0.288 73 L C -0.382 176.204 176.870 -0.474 0.000 1.033 73 L CA 0.260 54.592 54.840 -0.848 0.000 0.807 73 L CB 1.276 42.292 42.059 -1.739 0.000 1.209 73 L HN 0.639 nan 8.230 nan 0.000 0.423 74 T N 6.534 120.892 114.554 -0.327 0.000 2.779 74 T HA 0.561 4.911 4.350 -0.001 0.000 0.280 74 T C -0.136 174.398 174.700 -0.275 0.000 0.987 74 T CA -0.095 61.854 62.100 -0.251 0.000 0.966 74 T CB 0.724 69.491 68.868 -0.168 0.000 0.933 74 T HN 0.421 nan 8.240 nan 0.000 0.442 75 I N 3.140 123.515 120.570 -0.325 0.000 2.328 75 I HA 0.176 4.346 4.170 -0.001 0.000 0.287 75 I C 1.621 177.550 176.117 -0.313 0.000 1.012 75 I CA -0.503 60.545 61.300 -0.421 0.000 1.195 75 I CB 1.581 39.273 38.000 -0.512 0.000 1.350 75 I HN 0.760 nan 8.210 nan 0.000 0.464 76 S N 2.990 118.522 115.700 -0.280 0.000 2.383 76 S HA -0.046 4.424 4.470 -0.001 0.000 0.227 76 S C 0.925 175.424 174.600 -0.168 0.000 1.026 76 S CA 0.440 58.528 58.200 -0.188 0.000 0.981 76 S CB 0.104 63.215 63.200 -0.148 0.000 0.818 76 S HN 0.549 nan 8.310 nan 0.000 0.472 77 S N 0.385 115.965 115.700 -0.200 0.000 2.673 77 S HA 0.497 4.966 4.470 -0.001 0.000 0.256 77 S C -0.743 173.745 174.600 -0.187 0.000 1.141 77 S CA -0.771 57.335 58.200 -0.156 0.000 1.109 77 S CB 0.202 63.336 63.200 -0.110 0.000 1.101 77 S HN 0.437 nan 8.310 nan 0.000 0.471 78 L N 4.147 125.255 121.223 -0.191 0.000 2.540 78 L HA 0.209 4.549 4.340 -0.001 0.000 0.276 78 L C 0.738 177.535 176.870 -0.122 0.000 1.212 78 L CA 0.404 55.105 54.840 -0.231 0.000 0.893 78 L CB 0.311 42.193 42.059 -0.295 0.000 1.138 78 L HN 0.528 nan 8.230 nan 0.000 0.491 79 E N 4.266 124.398 120.200 -0.114 0.000 2.227 79 E HA 0.251 4.601 4.350 -0.001 0.000 0.268 79 E C -1.710 174.940 176.600 0.083 0.000 0.990 79 E CA -1.968 54.429 56.400 -0.005 0.000 0.856 79 E CB 1.032 30.732 29.700 -0.000 0.000 1.159 79 E HN 0.262 nan 8.360 nan 0.000 0.401 80 P HA -0.212 nan 4.420 nan 0.000 0.217 80 P C 0.957 178.416 177.300 0.264 0.000 1.148 80 P CA 1.446 64.695 63.100 0.247 0.000 0.834 80 P CB 0.282 32.063 31.700 0.134 0.000 0.783 81 E N -1.176 119.120 120.200 0.161 0.000 2.502 81 E HA -0.082 4.268 4.350 -0.001 0.000 0.194 81 E C 0.378 177.070 176.600 0.153 0.000 1.062 81 E CA 0.747 57.235 56.400 0.147 0.000 0.867 81 E CB -0.597 29.170 29.700 0.112 0.000 0.888 81 E HN 0.280 nan 8.360 nan 0.000 0.510 82 D N 0.507 120.970 120.400 0.104 0.000 2.339 82 D HA 0.057 4.697 4.640 -0.001 0.000 0.217 82 D C -0.338 175.981 176.300 0.032 0.000 1.050 82 D CA 0.022 54.077 54.000 0.091 0.000 0.856 82 D CB -0.288 40.510 40.800 -0.002 0.000 0.922 82 D HN 0.133 nan 8.370 nan 0.000 0.518 83 F N 1.429 121.468 119.950 0.148 0.000 2.468 83 F HA 0.389 4.916 4.527 -0.001 0.000 0.356 83 F C 0.985 176.846 175.800 0.103 0.000 1.167 83 F CA -0.246 57.835 58.000 0.134 0.000 1.135 83 F CB 0.333 39.382 39.000 0.082 0.000 1.197 83 F HN -0.138 nan 8.300 nan 0.000 0.569 84 A N 1.957 124.910 122.820 0.220 0.000 2.806 84 A HA 0.824 5.143 4.320 -0.001 0.000 0.310 84 A C -1.498 176.060 177.584 -0.043 0.000 1.169 84 A CA -0.693 51.365 52.037 0.035 0.000 0.621 84 A CB 0.666 19.599 19.000 -0.112 0.000 1.412 84 A HN 0.137 nan 8.150 nan 0.000 0.576 85 V N 0.057 119.841 119.914 -0.216 0.000 2.547 85 V HA 0.599 4.718 4.120 -0.001 0.000 0.299 85 V C -1.454 174.348 176.094 -0.486 0.000 1.040 85 V CA -0.243 61.918 62.300 -0.232 0.000 0.913 85 V CB 1.167 32.888 31.823 -0.171 0.000 0.992 85 V HN 0.652 nan 8.190 nan 0.000 0.449 86 Y N 2.945 123.154 120.300 -0.152 0.000 2.361 86 Y HA 0.649 5.198 4.550 -0.001 0.000 0.337 86 Y C -0.694 175.174 175.900 -0.053 0.000 0.965 86 Y CA -0.621 57.495 58.100 0.027 0.000 1.091 86 Y CB 1.750 40.301 38.460 0.152 0.000 1.182 86 Y HN 0.530 nan 8.280 nan 0.000 0.450 87 Y N 1.911 122.502 120.300 0.485 0.000 2.429 87 Y HA 0.546 5.095 4.550 -0.001 0.000 0.342 87 Y C 0.372 176.495 175.900 0.371 0.000 1.004 87 Y CA -1.283 57.055 58.100 0.395 0.000 1.075 87 Y CB 1.310 39.953 38.460 0.305 0.000 1.214 87 Y HN 0.755 nan 8.280 nan 0.000 0.455 88 c N 0.724 119.452 118.600 0.213 0.000 2.362 88 c HA 0.798 5.367 4.570 -0.001 0.000 0.363 88 c C -0.463 173.688 174.090 0.102 0.000 1.220 88 c CA -0.583 55.590 56.329 -0.260 0.000 2.379 88 c CB 0.590 42.564 42.510 -0.895 0.000 2.351 88 c HN 1.008 nan 8.230 nan 0.000 0.582 89 H N 0.841 119.795 119.070 -0.193 0.000 3.240 89 H HA 0.481 5.036 4.556 -0.001 0.000 0.329 89 H C -0.866 174.318 175.328 -0.239 0.000 1.024 89 H CA 0.038 55.938 56.048 -0.247 0.000 1.487 89 H CB 0.846 30.512 29.762 -0.159 0.000 1.909 89 H HN 0.923 nan 8.280 nan 0.000 0.465 90 Q N 3.720 123.090 119.800 -0.717 0.000 2.235 90 Q HA 0.290 4.630 4.340 -0.001 0.000 0.250 90 Q C -1.012 174.546 176.000 -0.737 0.000 0.909 90 Q CA -0.415 54.993 55.803 -0.658 0.000 0.910 90 Q CB 0.966 29.461 28.738 -0.405 0.000 1.223 90 Q HN 0.758 nan 8.270 nan 0.000 0.432 91 Y N -0.033 119.982 120.300 -0.476 0.000 2.768 91 Y HA 0.598 5.147 4.550 -0.001 0.000 0.249 91 Y C 0.962 176.743 175.900 -0.198 0.000 1.146 91 Y CA -0.587 57.317 58.100 -0.327 0.000 1.171 91 Y CB 0.176 38.508 38.460 -0.212 0.000 1.249 91 Y HN 0.656 nan 8.280 nan 0.000 0.567 92 G N 0.362 109.008 108.800 -0.256 0.000 2.494 92 G HA2 0.209 4.169 3.960 -0.001 0.000 0.216 92 G HA3 0.209 4.169 3.960 -0.001 0.000 0.216 92 G C 0.157 174.985 174.900 -0.120 0.000 1.140 92 G CA 0.416 45.400 45.100 -0.194 0.000 0.801 92 G HN 0.260 nan 8.290 nan 0.000 0.536 93 S N -1.095 114.550 115.700 -0.092 0.000 2.541 93 S HA 0.508 4.977 4.470 -0.001 0.000 0.280 93 S C -0.585 173.985 174.600 -0.051 0.000 1.112 93 S CA -0.492 57.672 58.200 -0.059 0.000 0.925 93 S CB 2.061 65.237 63.200 -0.041 0.000 1.067 93 S HN 0.082 nan 8.310 nan 0.000 0.479 94 T N 4.196 118.730 114.554 -0.033 0.000 2.897 94 T HA 0.436 4.786 4.350 -0.001 0.000 0.294 94 T C -2.151 172.539 174.700 -0.015 0.000 1.004 94 T CA -1.297 60.791 62.100 -0.021 0.000 1.106 94 T CB -0.054 68.805 68.868 -0.014 0.000 0.949 94 T HN 0.399 nan 8.240 nan 0.000 0.520 95 P HA 0.274 nan 4.420 nan 0.000 0.274 95 P C -0.363 176.928 177.300 -0.015 0.000 1.231 95 P CA -0.566 62.533 63.100 -0.002 0.000 0.790 95 P CB 0.528 32.235 31.700 0.011 0.000 0.951 96 L N 1.822 123.041 121.223 -0.006 0.000 2.490 96 L HA 0.235 4.574 4.340 -0.001 0.000 0.274 96 L C 1.094 177.943 176.870 -0.035 0.000 1.201 96 L CA 0.299 55.117 54.840 -0.037 0.000 0.869 96 L CB -0.060 42.037 42.059 0.063 0.000 1.123 96 L HN 0.600 nan 8.230 nan 0.000 0.484 97 T N -1.009 113.461 114.554 -0.140 0.000 2.896 97 T HA 0.708 5.057 4.350 -0.001 0.000 0.297 97 T C -0.736 173.879 174.700 -0.142 0.000 1.108 97 T CA -0.729 61.346 62.100 -0.042 0.000 1.004 97 T CB 1.800 70.661 68.868 -0.012 0.000 1.159 97 T HN 0.179 nan 8.240 nan 0.000 0.499 98 F N -0.043 119.959 119.950 0.087 0.000 2.579 98 F HA 0.720 5.246 4.527 -0.001 0.000 0.324 98 F C 1.197 177.048 175.800 0.084 0.000 1.058 98 F CA -0.666 57.394 58.000 0.099 0.000 0.944 98 F CB 1.734 40.741 39.000 0.012 0.000 1.245 98 F HN 1.029 nan 8.300 nan 0.000 0.477 99 G N -0.006 108.987 108.800 0.322 0.000 2.684 99 G HA2 0.369 4.328 3.960 -0.001 0.000 0.255 99 G HA3 0.369 4.328 3.960 -0.001 0.000 0.255 99 G C 0.938 176.046 174.900 0.345 0.000 1.219 99 G CA -0.162 45.093 45.100 0.260 0.000 0.901 99 G HN 0.936 nan 8.290 nan 0.000 0.548 100 G N -1.440 107.515 108.800 0.257 0.000 2.623 100 G HA2 0.479 4.439 3.960 -0.001 0.000 0.214 100 G HA3 0.479 4.439 3.960 -0.001 0.000 0.214 100 G C 0.931 175.992 174.900 0.269 0.000 1.138 100 G CA 0.915 46.162 45.100 0.245 0.000 0.794 100 G HN 1.986 nan 8.290 nan 0.000 0.535 101 G N -1.792 107.124 108.800 0.194 0.000 2.784 101 G HA2 0.177 4.136 3.960 -0.001 0.000 0.686 101 G HA3 0.177 4.136 3.960 -0.001 0.000 0.686 101 G C -0.667 174.235 174.900 0.004 0.000 1.156 101 G CA -0.370 44.671 45.100 -0.099 0.000 0.757 101 G HN 0.511 nan 8.290 nan 0.000 0.642 102 T N 2.584 117.146 114.554 0.013 0.000 2.809 102 T HA 0.530 4.879 4.350 -0.001 0.000 0.284 102 T C 0.147 174.913 174.700 0.111 0.000 0.992 102 T CA -0.608 61.549 62.100 0.095 0.000 0.957 102 T CB 1.570 70.529 68.868 0.151 0.000 0.942 102 T HN 0.665 nan 8.240 nan 0.000 0.439 103 K N 2.474 122.939 120.400 0.109 0.000 2.227 103 K HA 0.643 4.963 4.320 -0.001 0.000 0.280 103 K C -0.529 176.192 176.600 0.201 0.000 1.041 103 K CA -0.598 55.772 56.287 0.138 0.000 0.905 103 K CB 0.838 33.408 32.500 0.116 0.000 1.068 103 K HN 0.676 nan 8.250 nan 0.000 0.470 104 A N 4.794 127.775 122.820 0.269 0.000 2.294 104 A HA 0.180 4.499 4.320 -0.001 0.000 0.316 104 A C -0.328 177.552 177.584 0.493 0.000 1.359 104 A CA -0.508 51.723 52.037 0.323 0.000 0.956 104 A CB 0.315 19.466 19.000 0.251 0.000 1.155 104 A HN 0.870 nan 8.150 nan 0.000 0.544 105 E N 3.080 123.526 120.200 0.411 0.000 2.222 105 E HA 0.530 4.880 4.350 -0.001 0.000 0.267 105 E C -1.043 175.638 176.600 0.134 0.000 0.963 105 E CA -0.683 55.889 56.400 0.287 0.000 0.837 105 E CB 1.044 30.897 29.700 0.254 0.000 1.183 105 E HN 0.616 nan 8.360 nan 0.000 0.403 106 I N 3.302 123.753 120.570 -0.199 0.000 2.352 106 I HA 0.144 4.313 4.170 -0.001 0.000 0.290 106 I C 0.305 176.297 176.117 -0.208 0.000 1.036 106 I CA -0.502 60.492 61.300 -0.511 0.000 1.336 106 I CB 0.776 38.382 38.000 -0.657 0.000 1.407 106 I HN 0.376 nan 8.210 nan 0.000 0.497 107 K N 7.424 127.746 120.400 -0.130 0.000 2.237 107 K HA 0.514 4.833 4.320 -0.001 0.000 0.270 107 K C -0.454 175.987 176.600 -0.264 0.000 1.015 107 K CA -0.121 56.128 56.287 -0.064 0.000 0.949 107 K CB 0.829 33.360 32.500 0.051 0.000 0.976 107 K HN 0.740 nan 8.250 nan 0.000 0.472 108 R N -0.313 119.932 120.500 -0.424 0.000 2.741 108 R HA 0.339 4.678 4.340 -0.001 0.000 0.274 108 R C -1.156 174.989 176.300 -0.258 0.000 1.029 108 R CA -0.720 55.134 56.100 -0.411 0.000 0.880 108 R CB -0.330 29.645 30.300 -0.541 0.000 1.264 108 R HN 0.637 nan 8.270 nan 0.000 0.465 109 T N -0.956 113.524 114.554 -0.123 0.000 2.900 109 T HA 0.302 4.652 4.350 -0.001 0.000 0.307 109 T C 0.588 175.379 174.700 0.151 0.000 1.065 109 T CA -0.737 61.378 62.100 0.026 0.000 1.105 109 T CB 0.702 69.582 68.868 0.019 0.000 0.979 109 T HN 0.387 nan 8.240 nan 0.000 0.544 110 V N 2.122 122.177 119.914 0.235 0.000 2.694 110 V HA 0.419 4.539 4.120 -0.001 0.000 0.306 110 V C 0.802 177.035 176.094 0.233 0.000 1.054 110 V CA 0.415 62.901 62.300 0.310 0.000 1.161 110 V CB -0.326 31.632 31.823 0.226 0.000 0.916 110 V HN 1.275 nan 8.190 nan 0.000 0.490 111 A N 4.462 127.447 122.820 0.275 0.000 2.381 111 A HA 0.842 5.162 4.320 -0.001 0.000 0.299 111 A C -0.139 177.480 177.584 0.059 0.000 1.049 111 A CA -0.164 51.966 52.037 0.155 0.000 0.715 111 A CB 1.443 20.531 19.000 0.146 0.000 1.222 111 A HN 1.334 nan 8.150 nan 0.000 0.428 112 A N 3.509 126.322 122.820 -0.012 0.000 2.322 112 A HA 0.789 5.108 4.320 -0.001 0.000 0.269 112 A C -2.389 175.131 177.584 -0.107 0.000 1.094 112 A CA -1.374 50.572 52.037 -0.151 0.000 0.807 112 A CB -0.183 18.776 19.000 -0.069 0.000 1.047 112 A HN 0.587 nan 8.150 nan 0.000 0.487 113 P HA 0.261 nan 4.420 nan 0.000 0.284 113 P C -0.684 176.586 177.300 -0.050 0.000 1.253 113 P CA -0.301 62.778 63.100 -0.033 0.000 0.800 113 P CB 1.111 32.721 31.700 -0.151 0.000 0.961 114 S N 1.171 116.885 115.700 0.023 0.000 2.481 114 S HA 0.248 4.718 4.470 -0.001 0.000 0.276 114 S C 0.377 174.883 174.600 -0.158 0.000 1.247 114 S CA -0.565 57.590 58.200 -0.076 0.000 1.053 114 S CB 0.078 63.337 63.200 0.100 0.000 0.925 114 S HN 0.219 nan 8.310 nan 0.000 0.491 115 V N 4.703 124.372 119.914 -0.409 0.000 2.427 115 V HA 0.551 4.671 4.120 -0.001 0.000 0.286 115 V C -0.648 175.053 176.094 -0.655 0.000 1.034 115 V CA -0.484 61.611 62.300 -0.343 0.000 0.893 115 V CB 0.333 32.004 31.823 -0.253 0.000 0.982 115 V HN 0.757 nan 8.190 nan 0.000 0.452 116 F N 4.351 124.246 119.950 -0.092 0.000 2.565 116 F HA 0.664 5.191 4.527 -0.001 0.000 0.313 116 F C -0.228 175.392 175.800 -0.300 0.000 1.091 116 F CA -0.597 57.275 58.000 -0.213 0.000 0.915 116 F CB 1.997 40.851 39.000 -0.245 0.000 1.208 116 F HN 0.311 nan 8.300 nan 0.000 0.453 117 I N 2.759 123.207 120.570 -0.204 0.000 2.509 117 I HA 0.570 4.740 4.170 -0.001 0.000 0.293 117 I C -1.720 174.214 176.117 -0.304 0.000 1.020 117 I CA -0.723 60.517 61.300 -0.099 0.000 1.088 117 I CB 1.476 39.570 38.000 0.156 0.000 1.267 117 I HN 0.453 nan 8.210 nan 0.000 0.430 118 F N 7.718 127.820 119.950 0.253 0.000 2.467 118 F HA 0.561 5.088 4.527 -0.001 0.000 0.336 118 F C -2.114 173.682 175.800 -0.006 0.000 1.123 118 F CA -2.167 55.880 58.000 0.078 0.000 0.964 118 F CB 1.288 40.320 39.000 0.052 0.000 1.136 118 F HN 0.263 nan 8.300 nan 0.000 0.447 119 P HA 0.184 nan 4.420 nan 0.000 0.274 119 P C -2.654 174.548 177.300 -0.164 0.000 1.246 119 P CA -1.422 61.382 63.100 -0.492 0.000 0.795 119 P CB 0.096 31.233 31.700 -0.939 0.000 1.006 120 P HA 0.073 nan 4.420 nan 0.000 0.277 120 P C -0.040 177.158 177.300 -0.170 0.000 1.240 120 P CA -0.061 62.903 63.100 -0.227 0.000 0.798 120 P CB 0.469 31.903 31.700 -0.444 0.000 0.979 121 S N -0.614 115.011 115.700 -0.125 0.000 2.632 121 S HA 0.326 4.796 4.470 -0.001 0.000 0.271 121 S C 1.424 175.984 174.600 -0.066 0.000 1.260 121 S CA 0.247 58.397 58.200 -0.084 0.000 1.010 121 S CB -0.099 63.059 63.200 -0.070 0.000 0.965 121 S HN 0.520 nan 8.310 nan 0.000 0.534 122 D N 0.824 121.201 120.400 -0.038 0.000 2.149 122 D HA -0.031 4.609 4.640 -0.001 0.000 0.198 122 D C 2.146 178.432 176.300 -0.022 0.000 0.990 122 D CA 2.054 56.043 54.000 -0.018 0.000 0.839 122 D CB -1.588 39.209 40.800 -0.006 0.000 0.948 122 D HN 0.944 nan 8.370 nan 0.000 0.460 123 E N -0.182 120.000 120.200 -0.030 0.000 2.110 123 E HA -0.233 4.116 4.350 -0.001 0.000 0.193 123 E C 2.050 178.630 176.600 -0.034 0.000 0.988 123 E CA 1.637 58.019 56.400 -0.029 0.000 0.804 123 E CB -0.833 28.848 29.700 -0.032 0.000 0.745 123 E HN 0.781 nan 8.360 nan 0.000 0.458 124 Q N -0.925 118.845 119.800 -0.049 0.000 2.016 124 Q HA -0.094 4.246 4.340 -0.001 0.000 0.200 124 Q C 2.198 178.167 176.000 -0.051 0.000 0.978 124 Q CA 1.248 57.016 55.803 -0.058 0.000 0.833 124 Q CB -0.177 28.510 28.738 -0.086 0.000 0.895 124 Q HN 0.437 nan 8.270 nan 0.000 0.427 125 L N 1.513 122.705 121.223 -0.053 0.000 2.197 125 L HA -0.222 4.117 4.340 -0.001 0.000 0.215 125 L C 2.596 179.464 176.870 -0.004 0.000 1.095 125 L CA 2.468 57.292 54.840 -0.027 0.000 0.764 125 L CB -1.235 40.826 42.059 0.004 0.000 0.897 125 L HN 0.314 nan 8.230 nan 0.000 0.436 126 K N -0.974 119.422 120.400 -0.008 0.000 2.442 126 K HA -0.051 4.268 4.320 -0.001 0.000 0.198 126 K C 2.128 178.725 176.600 -0.006 0.000 1.042 126 K CA 1.237 57.522 56.287 -0.003 0.000 0.958 126 K CB -0.954 31.543 32.500 -0.005 0.000 0.766 126 K HN 0.631 nan 8.250 nan 0.000 0.474 127 S N -2.290 113.402 115.700 -0.013 0.000 2.517 127 S HA 0.365 4.834 4.470 -0.001 0.000 0.214 127 S C 1.739 176.334 174.600 -0.009 0.000 0.991 127 S CA 0.944 59.136 58.200 -0.013 0.000 0.906 127 S CB 0.143 63.330 63.200 -0.021 0.000 0.789 127 S HN 1.540 nan 8.310 nan 0.000 0.513 128 G N 0.956 109.753 108.800 -0.005 0.000 2.141 128 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.231 128 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.231 128 G C 0.091 174.991 174.900 -0.000 0.000 0.984 128 G CA 0.168 45.270 45.100 0.004 0.000 0.660 128 G HN 1.287 nan 8.290 nan 0.000 0.525 129 T N -2.198 112.344 114.554 -0.020 0.000 2.900 129 T HA 0.875 5.224 4.350 -0.001 0.000 0.295 129 T C -0.336 174.316 174.700 -0.082 0.000 1.044 129 T CA 0.122 62.201 62.100 -0.035 0.000 0.995 129 T CB 2.464 71.310 68.868 -0.036 0.000 1.072 129 T HN 1.735 nan 8.240 nan 0.000 0.473 130 A N 1.659 124.410 122.820 -0.115 0.000 2.331 130 A HA 0.769 5.089 4.320 -0.001 0.000 0.320 130 A C -0.123 177.333 177.584 -0.214 0.000 1.138 130 A CA -0.805 51.079 52.037 -0.254 0.000 0.790 130 A CB 1.142 19.852 19.000 -0.483 0.000 1.206 130 A HN 0.783 nan 8.150 nan 0.000 0.470 131 S N 0.847 116.421 115.700 -0.210 0.000 2.449 131 S HA 0.610 5.080 4.470 -0.001 0.000 0.310 131 S C -0.507 174.013 174.600 -0.133 0.000 1.096 131 S CA -0.489 57.620 58.200 -0.150 0.000 1.095 131 S CB 1.434 64.576 63.200 -0.096 0.000 1.007 131 S HN 0.609 nan 8.310 nan 0.000 0.474 132 V N 3.373 123.219 119.914 -0.113 0.000 2.540 132 V HA 0.599 4.718 4.120 -0.001 0.000 0.302 132 V C -0.357 175.819 176.094 0.136 0.000 1.035 132 V CA -0.759 61.559 62.300 0.029 0.000 0.873 132 V CB 1.778 33.620 31.823 0.032 0.000 0.992 132 V HN 0.645 nan 8.190 nan 0.000 0.428 133 V N 5.285 125.425 119.914 0.376 0.000 2.495 133 V HA 0.620 4.739 4.120 -0.001 0.000 0.298 133 V C -0.453 176.032 176.094 0.651 0.000 1.031 133 V CA -0.273 62.320 62.300 0.488 0.000 0.871 133 V CB 1.579 33.605 31.823 0.338 0.000 0.988 133 V HN 1.069 nan 8.190 nan 0.000 0.432 134 c N 7.328 126.284 118.600 0.593 0.000 2.355 134 c HA 0.798 5.367 4.570 -0.001 0.000 0.332 134 c C -0.473 173.793 174.090 0.293 0.000 1.255 134 c CA -0.713 55.800 56.329 0.306 0.000 1.792 134 c CB 0.653 43.142 42.510 -0.036 0.000 2.300 134 c HN 0.980 nan 8.230 nan 0.000 0.515 135 L N 6.500 127.892 121.223 0.283 0.000 2.349 135 L HA 0.706 5.046 4.340 -0.001 0.000 0.278 135 L C -1.334 175.690 176.870 0.257 0.000 0.996 135 L CA -0.122 54.904 54.840 0.309 0.000 0.825 135 L CB 1.225 43.534 42.059 0.416 0.000 1.243 135 L HN 0.557 nan 8.230 nan 0.000 0.412 136 L N 5.179 126.533 121.223 0.217 0.000 2.264 136 L HA 0.495 4.835 4.340 -0.001 0.000 0.287 136 L C -0.227 176.871 176.870 0.379 0.000 1.039 136 L CA 0.091 55.042 54.840 0.185 0.000 0.829 136 L CB 0.783 42.838 42.059 -0.006 0.000 1.211 136 L HN 0.625 nan 8.230 nan 0.000 0.427 137 N N 2.464 121.373 118.700 0.348 0.000 2.399 137 N HA 0.342 5.082 4.740 -0.001 0.000 0.295 137 N C -0.523 175.160 175.510 0.288 0.000 1.048 137 N CA -0.319 52.925 53.050 0.323 0.000 0.886 137 N CB 0.727 39.405 38.487 0.318 0.000 1.185 137 N HN 0.371 nan 8.380 nan 0.000 0.487 138 N N 1.379 120.197 118.700 0.197 0.000 2.667 138 N HA -0.226 4.513 4.740 -0.001 0.000 0.263 138 N C -1.419 174.191 175.510 0.166 0.000 1.038 138 N CA 0.887 54.003 53.050 0.110 0.000 0.749 138 N CB -1.505 37.033 38.487 0.085 0.000 0.892 138 N HN 0.478 nan 8.380 nan 0.000 0.546 139 F N -1.449 118.556 119.950 0.093 0.000 2.556 139 F HA 0.835 5.362 4.527 -0.001 0.000 0.327 139 F C -0.355 175.611 175.800 0.278 0.000 1.059 139 F CA -1.400 56.635 58.000 0.058 0.000 0.953 139 F CB 1.426 40.344 39.000 -0.135 0.000 1.227 139 F HN 0.055 nan 8.300 nan 0.000 0.478 140 Y N 2.460 122.957 120.300 0.329 0.000 2.482 140 Y HA 0.514 5.064 4.550 -0.001 0.000 0.334 140 Y C -2.922 173.265 175.900 0.478 0.000 1.091 140 Y CA -2.241 56.072 58.100 0.354 0.000 1.027 140 Y CB 2.455 41.010 38.460 0.158 0.000 1.306 140 Y HN 0.545 nan 8.280 nan 0.000 0.446 141 P HA 0.218 nan 4.420 nan 0.000 0.289 141 P C -0.012 177.228 177.300 -0.100 0.000 1.299 141 P CA -0.071 62.507 63.100 -0.869 0.000 0.766 141 P CB 1.216 32.497 31.700 -0.699 0.000 1.226 142 R N -0.332 120.018 120.500 -0.250 0.000 2.120 142 R HA -0.103 4.237 4.340 -0.001 0.000 0.234 142 R C 0.262 176.592 176.300 0.051 0.000 1.123 142 R CA 1.143 57.056 56.100 -0.312 0.000 0.975 142 R CB -0.612 29.197 30.300 -0.819 0.000 0.866 142 R HN 0.419 nan 8.270 nan 0.000 0.446 143 E N 0.258 120.424 120.200 -0.056 0.000 2.480 143 E HA 0.211 4.560 4.350 -0.001 0.000 0.258 143 E C -1.053 175.508 176.600 -0.065 0.000 0.984 143 E CA 0.978 57.336 56.400 -0.070 0.000 0.930 143 E CB 1.210 30.832 29.700 -0.130 0.000 0.936 143 E HN 0.420 nan 8.360 nan 0.000 0.466 144 A N 3.450 126.238 122.820 -0.053 0.000 2.555 144 A HA 0.528 4.848 4.320 -0.001 0.000 0.297 144 A C -1.040 176.490 177.584 -0.090 0.000 1.060 144 A CA -0.851 51.121 52.037 -0.108 0.000 0.710 144 A CB 1.304 20.160 19.000 -0.239 0.000 1.282 144 A HN 0.398 nan 8.150 nan 0.000 0.399 145 K N 1.309 121.647 120.400 -0.103 0.000 2.270 145 K HA 0.732 5.052 4.320 -0.001 0.000 0.255 145 K C -1.530 175.004 176.600 -0.110 0.000 0.936 145 K CA -0.515 55.723 56.287 -0.082 0.000 0.809 145 K CB 1.945 34.404 32.500 -0.069 0.000 1.131 145 K HN 0.496 nan 8.250 nan 0.000 0.427 146 V N 4.455 124.311 119.914 -0.097 0.000 2.483 146 V HA 0.304 4.423 4.120 -0.001 0.000 0.297 146 V C -0.862 175.149 176.094 -0.138 0.000 1.027 146 V CA -0.810 61.394 62.300 -0.160 0.000 0.855 146 V CB 1.679 33.404 31.823 -0.163 0.000 0.995 146 V HN 0.770 nan 8.190 nan 0.000 0.424 147 Q N 3.318 123.003 119.800 -0.191 0.000 2.340 147 Q HA 0.457 4.797 4.340 -0.001 0.000 0.268 147 Q C -1.569 174.333 176.000 -0.164 0.000 1.031 147 Q CA -0.511 55.231 55.803 -0.101 0.000 0.804 147 Q CB 2.911 31.618 28.738 -0.051 0.000 1.286 147 Q HN 0.702 nan 8.270 nan 0.000 0.448 148 W N 1.928 123.223 121.300 -0.008 0.000 2.496 148 W HA 0.426 5.086 4.660 -0.001 0.000 0.327 148 W C -0.110 176.387 176.519 -0.037 0.000 1.086 148 W CA -0.415 56.927 57.345 -0.005 0.000 1.222 148 W CB 1.398 30.872 29.460 0.022 0.000 1.304 148 W HN 0.266 nan 8.180 nan 0.000 0.547 149 K N 2.080 122.609 120.400 0.215 0.000 2.468 149 K HA 0.654 4.974 4.320 -0.001 0.000 0.252 149 K C -1.519 175.051 176.600 -0.050 0.000 0.932 149 K CA -0.992 55.321 56.287 0.044 0.000 0.794 149 K CB 2.569 35.059 32.500 -0.018 0.000 1.241 149 K HN 0.132 nan 8.250 nan 0.000 0.428 150 V N 2.627 122.432 119.914 -0.180 0.000 2.443 150 V HA 0.130 4.249 4.120 -0.001 0.000 0.293 150 V C -0.549 175.296 176.094 -0.415 0.000 1.021 150 V CA -0.768 61.281 62.300 -0.419 0.000 0.848 150 V CB 1.473 33.005 31.823 -0.485 0.000 0.998 150 V HN 0.865 nan 8.190 nan 0.000 0.424 151 D N 4.685 124.856 120.400 -0.381 0.000 2.702 151 D HA -0.215 4.424 4.640 -0.001 0.000 0.233 151 D C 1.036 177.243 176.300 -0.155 0.000 1.164 151 D CA 1.447 55.316 54.000 -0.219 0.000 0.638 151 D CB -0.707 40.005 40.800 -0.147 0.000 1.041 151 D HN 0.848 nan 8.370 nan 0.000 0.422 152 N N -3.424 115.190 118.700 -0.143 0.000 2.967 152 N HA -0.216 4.524 4.740 -0.001 0.000 0.212 152 N C 0.294 175.750 175.510 -0.089 0.000 0.884 152 N CA 1.425 54.417 53.050 -0.097 0.000 1.030 152 N CB -1.418 37.026 38.487 -0.071 0.000 1.018 152 N HN 0.561 nan 8.380 nan 0.000 0.596 153 A N 1.023 123.771 122.820 -0.120 0.000 2.404 153 A HA 0.484 4.804 4.320 -0.001 0.000 0.273 153 A C 0.552 178.094 177.584 -0.069 0.000 1.144 153 A CA -0.326 51.653 52.037 -0.097 0.000 0.806 153 A CB 0.251 19.175 19.000 -0.127 0.000 1.080 153 A HN 0.314 nan 8.150 nan 0.000 0.509 154 L N 2.864 124.067 121.223 -0.033 0.000 2.513 154 L HA 0.120 4.460 4.340 -0.001 0.000 0.272 154 L C 0.262 177.142 176.870 0.016 0.000 1.187 154 L CA 0.695 55.537 54.840 0.003 0.000 0.895 154 L CB 0.139 42.200 42.059 0.004 0.000 1.147 154 L HN 0.693 nan 8.230 nan 0.000 0.483 155 Q N 3.228 123.066 119.800 0.063 0.000 2.256 155 Q HA 0.586 4.925 4.340 -0.001 0.000 0.232 155 Q C -0.430 175.613 176.000 0.071 0.000 0.965 155 Q CA -0.158 55.680 55.803 0.059 0.000 0.908 155 Q CB 1.548 30.332 28.738 0.076 0.000 1.209 155 Q HN 0.770 nan 8.270 nan 0.000 0.489 156 S N -1.567 114.160 115.700 0.045 0.000 2.570 156 S HA 0.490 4.960 4.470 -0.001 0.000 0.286 156 S C 0.204 174.821 174.600 0.028 0.000 1.143 156 S CA 0.494 58.721 58.200 0.045 0.000 0.921 156 S CB 0.765 63.985 63.200 0.034 0.000 1.108 156 S HN 0.995 nan 8.310 nan 0.000 0.456 157 G N 3.754 112.574 108.800 0.032 0.000 2.184 157 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.264 157 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.264 157 G C 0.209 175.115 174.900 0.009 0.000 0.975 157 G CA 0.667 45.780 45.100 0.021 0.000 0.642 157 G HN 1.534 nan 8.290 nan 0.000 0.536 158 N N 0.092 118.789 118.700 -0.005 0.000 2.282 158 N HA 0.366 5.106 4.740 -0.001 0.000 0.240 158 N C 0.205 175.673 175.510 -0.070 0.000 1.182 158 N CA 0.581 53.610 53.050 -0.034 0.000 0.874 158 N CB 0.296 38.756 38.487 -0.044 0.000 1.126 158 N HN 0.916 nan 8.380 nan 0.000 0.516 159 S N -1.093 114.590 115.700 -0.029 0.000 2.595 159 S HA 0.642 5.111 4.470 -0.001 0.000 0.281 159 S C -0.953 173.675 174.600 0.047 0.000 1.117 159 S CA -0.769 57.418 58.200 -0.021 0.000 0.873 159 S CB 2.459 65.666 63.200 0.011 0.000 1.108 159 S HN 0.129 nan 8.310 nan 0.000 0.477 160 Q N 0.303 120.144 119.800 0.068 0.000 2.456 160 Q HA 0.574 4.914 4.340 -0.001 0.000 0.283 160 Q C -1.414 174.659 176.000 0.122 0.000 1.084 160 Q CA -0.842 55.011 55.803 0.083 0.000 0.801 160 Q CB 2.654 31.424 28.738 0.054 0.000 1.434 160 Q HN 0.887 nan 8.270 nan 0.000 0.419 161 E N -0.447 119.821 120.200 0.114 0.000 2.393 161 E HA 0.752 5.101 4.350 -0.001 0.000 0.273 161 E C -1.317 175.345 176.600 0.103 0.000 0.918 161 E CA -0.939 55.538 56.400 0.128 0.000 0.773 161 E CB 2.027 31.813 29.700 0.143 0.000 1.275 161 E HN 0.516 nan 8.360 nan 0.000 0.451 162 S N 0.393 116.160 115.700 0.112 0.000 2.569 162 S HA 0.691 5.160 4.470 -0.001 0.000 0.280 162 S C -1.060 173.613 174.600 0.120 0.000 1.111 162 S CA -0.851 57.408 58.200 0.099 0.000 0.887 162 S CB 1.943 65.193 63.200 0.083 0.000 1.095 162 S HN 0.753 nan 8.310 nan 0.000 0.476 163 V N 1.909 121.890 119.914 0.111 0.000 2.686 163 V HA 0.735 4.855 4.120 -0.001 0.000 0.306 163 V C 0.054 176.224 176.094 0.127 0.000 1.065 163 V CA -0.080 62.301 62.300 0.134 0.000 0.894 163 V CB 1.718 33.613 31.823 0.120 0.000 1.004 163 V HN 1.339 nan 8.190 nan 0.000 0.424 164 T N 2.751 117.390 114.554 0.142 0.000 2.766 164 T HA 0.468 4.818 4.350 -0.001 0.000 0.295 164 T C 0.204 175.007 174.700 0.172 0.000 1.024 164 T CA -0.133 62.040 62.100 0.121 0.000 1.018 164 T CB 0.940 69.855 68.868 0.079 0.000 1.002 164 T HN 0.870 nan 8.240 nan 0.000 0.532 165 E N -0.138 120.126 120.200 0.105 0.000 2.376 165 E HA 0.169 4.518 4.350 -0.001 0.000 0.254 165 E C 0.231 176.808 176.600 -0.038 0.000 1.213 165 E CA -0.303 56.155 56.400 0.097 0.000 0.945 165 E CB 0.485 30.218 29.700 0.055 0.000 1.057 165 E HN 0.602 nan 8.360 nan 0.000 0.479 166 Q N 0.942 120.657 119.800 -0.142 0.000 2.395 166 Q HA -0.035 4.305 4.340 -0.001 0.000 0.271 166 Q C -0.570 175.292 176.000 -0.229 0.000 1.026 166 Q CA 0.390 55.966 55.803 -0.377 0.000 0.900 166 Q CB 0.563 29.102 28.738 -0.330 0.000 1.266 166 Q HN 0.475 nan 8.270 nan 0.000 0.430 167 D N 0.501 120.748 120.400 -0.254 0.000 2.304 167 D HA 0.041 4.681 4.640 -0.001 0.000 0.250 167 D C 0.228 176.445 176.300 -0.139 0.000 1.107 167 D CA -0.025 53.879 54.000 -0.159 0.000 0.885 167 D CB 1.303 42.016 40.800 -0.144 0.000 1.192 167 D HN 0.489 nan 8.370 nan 0.000 0.436 168 S N 3.267 118.911 115.700 -0.094 0.000 2.365 168 S HA -0.231 4.239 4.470 -0.001 0.000 0.225 168 S C 2.086 176.636 174.600 -0.084 0.000 1.039 168 S CA 2.149 60.303 58.200 -0.077 0.000 1.033 168 S CB -0.141 63.030 63.200 -0.048 0.000 0.887 168 S HN 0.733 nan 8.310 nan 0.000 0.447 169 K N 0.521 120.874 120.400 -0.077 0.000 2.211 169 K HA 0.114 4.434 4.320 -0.001 0.000 0.201 169 K C 1.602 178.145 176.600 -0.094 0.000 1.052 169 K CA 1.341 57.585 56.287 -0.073 0.000 0.973 169 K CB -0.508 31.960 32.500 -0.053 0.000 0.766 169 K HN 0.337 nan 8.250 nan 0.000 0.466 170 D N -1.567 118.766 120.400 -0.112 0.000 2.431 170 D HA 0.093 4.733 4.640 -0.001 0.000 0.227 170 D C 0.192 176.384 176.300 -0.180 0.000 1.030 170 D CA 1.263 55.191 54.000 -0.121 0.000 0.897 170 D CB 0.596 41.338 40.800 -0.098 0.000 1.058 170 D HN 0.202 nan 8.370 nan 0.000 0.500 171 S N -0.767 114.802 115.700 -0.219 0.000 3.261 171 S HA -0.181 4.289 4.470 -0.001 0.000 0.287 171 S C 0.539 174.926 174.600 -0.356 0.000 1.281 171 S CA 1.017 59.035 58.200 -0.303 0.000 1.053 171 S CB -2.371 60.628 63.200 -0.334 0.000 1.251 171 S HN 0.625 nan 8.310 nan 0.000 0.659 172 T N -1.024 113.353 114.554 -0.296 0.000 2.902 172 T HA 0.706 5.055 4.350 -0.001 0.000 0.280 172 T C -0.174 174.231 174.700 -0.491 0.000 0.992 172 T CA -0.572 61.368 62.100 -0.268 0.000 1.015 172 T CB 0.898 69.697 68.868 -0.115 0.000 1.044 172 T HN 0.187 nan 8.240 nan 0.000 0.520 173 Y N -0.255 119.847 120.300 -0.331 0.000 2.453 173 Y HA 0.599 5.149 4.550 -0.001 0.000 0.326 173 Y C 0.750 176.333 175.900 -0.528 0.000 1.186 173 Y CA -0.701 57.099 58.100 -0.500 0.000 1.200 173 Y CB 2.224 40.217 38.460 -0.779 0.000 1.247 173 Y HN 0.712 nan 8.280 nan 0.000 0.482 174 S N 2.180 117.851 115.700 -0.048 0.000 2.548 174 S HA 0.685 5.155 4.470 -0.001 0.000 0.286 174 S C -1.616 173.147 174.600 0.272 0.000 1.098 174 S CA -0.765 57.521 58.200 0.143 0.000 0.930 174 S CB 1.686 64.964 63.200 0.131 0.000 1.070 174 S HN 0.549 nan 8.310 nan 0.000 0.480 175 L N 1.821 123.289 121.223 0.408 0.000 2.422 175 L HA 0.775 5.115 4.340 -0.001 0.000 0.264 175 L C -0.787 176.233 176.870 0.249 0.000 0.984 175 L CA -0.160 54.878 54.840 0.330 0.000 0.819 175 L CB 2.112 44.411 42.059 0.401 0.000 1.330 175 L HN 0.689 nan 8.230 nan 0.000 0.410 176 S N 2.236 118.060 115.700 0.206 0.000 2.500 176 S HA 0.715 5.184 4.470 -0.001 0.000 0.301 176 S C -1.174 173.555 174.600 0.214 0.000 1.092 176 S CA -0.394 57.930 58.200 0.207 0.000 1.030 176 S CB 1.797 65.101 63.200 0.173 0.000 1.031 176 S HN 0.629 nan 8.310 nan 0.000 0.483 177 S N 2.719 118.588 115.700 0.281 0.000 2.594 177 S HA 0.679 5.149 4.470 -0.001 0.000 0.296 177 S C -1.183 173.683 174.600 0.444 0.000 1.124 177 S CA -0.405 58.014 58.200 0.366 0.000 1.011 177 S CB 1.316 64.780 63.200 0.440 0.000 1.016 177 S HN 0.751 nan 8.310 nan 0.000 0.485 178 T N 5.141 119.851 114.554 0.260 0.000 2.791 178 T HA 0.424 4.774 4.350 -0.001 0.000 0.288 178 T C -0.772 173.867 174.700 -0.102 0.000 0.999 178 T CA -0.370 61.787 62.100 0.095 0.000 0.952 178 T CB 0.870 69.771 68.868 0.055 0.000 0.938 178 T HN 0.574 nan 8.240 nan 0.000 0.444 179 L N 4.858 125.830 121.223 -0.419 0.000 2.264 179 L HA 0.681 5.021 4.340 -0.001 0.000 0.289 179 L C 0.221 176.899 176.870 -0.319 0.000 1.044 179 L CA 0.041 54.526 54.840 -0.590 0.000 0.807 179 L CB 0.912 42.203 42.059 -1.280 0.000 1.192 179 L HN 0.718 nan 8.230 nan 0.000 0.425 180 T N 3.773 118.213 114.554 -0.191 0.000 2.829 180 T HA 0.799 5.148 4.350 -0.001 0.000 0.280 180 T C -0.376 174.280 174.700 -0.073 0.000 0.999 180 T CA -0.730 61.299 62.100 -0.118 0.000 0.983 180 T CB 1.232 70.053 68.868 -0.078 0.000 0.968 180 T HN 0.555 nan 8.240 nan 0.000 0.446 181 L N 1.253 122.453 121.223 -0.040 0.000 2.397 181 L HA 0.717 5.056 4.340 -0.001 0.000 0.251 181 L C 0.274 177.163 176.870 0.032 0.000 1.064 181 L CA -1.467 53.387 54.840 0.024 0.000 0.859 181 L CB 2.113 44.236 42.059 0.107 0.000 1.468 181 L HN 0.876 nan 8.230 nan 0.000 0.411 182 S N -1.070 114.668 115.700 0.062 0.000 2.601 182 S HA 0.216 4.685 4.470 -0.001 0.000 0.271 182 S C 0.707 175.369 174.600 0.103 0.000 1.305 182 S CA -0.580 57.656 58.200 0.059 0.000 1.022 182 S CB 1.566 64.798 63.200 0.053 0.000 0.940 182 S HN 0.734 nan 8.310 nan 0.000 0.525 183 K N 1.445 121.894 120.400 0.082 0.000 2.089 183 K HA -0.225 4.094 4.320 -0.001 0.000 0.210 183 K C 2.193 178.880 176.600 0.145 0.000 1.048 183 K CA 1.582 57.942 56.287 0.121 0.000 0.926 183 K CB -0.914 31.631 32.500 0.074 0.000 0.714 183 K HN 0.812 nan 8.250 nan 0.000 0.448 184 A N 1.925 124.801 122.820 0.093 0.000 1.849 184 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 184 A C 1.833 179.463 177.584 0.076 0.000 1.202 184 A CA 2.208 54.285 52.037 0.066 0.000 0.629 184 A CB -0.811 18.215 19.000 0.043 0.000 0.834 184 A HN 0.431 nan 8.150 nan 0.000 0.447 185 D N -1.861 118.607 120.400 0.113 0.000 2.117 185 D HA -0.169 4.471 4.640 -0.001 0.000 0.197 185 D C 1.739 178.189 176.300 0.251 0.000 0.987 185 D CA 1.694 55.789 54.000 0.158 0.000 0.829 185 D CB -0.461 40.455 40.800 0.193 0.000 0.961 185 D HN 0.573 nan 8.370 nan 0.000 0.460 186 Y N 2.177 122.577 120.300 0.165 0.000 2.193 186 Y HA -0.215 4.334 4.550 -0.001 0.000 0.285 186 Y C 1.985 177.996 175.900 0.185 0.000 1.166 186 Y CA 1.502 59.722 58.100 0.200 0.000 1.181 186 Y CB 0.088 38.587 38.460 0.066 0.000 0.976 186 Y HN -0.085 nan 8.280 nan 0.000 0.520 187 E N -0.139 120.068 120.200 0.013 0.000 2.371 187 E HA -0.093 4.257 4.350 -0.001 0.000 0.194 187 E C 1.815 178.350 176.600 -0.108 0.000 1.012 187 E CA 0.582 56.933 56.400 -0.081 0.000 0.860 187 E CB -0.126 29.577 29.700 0.004 0.000 0.811 187 E HN 0.529 nan 8.360 nan 0.000 0.502 188 K N -0.006 120.310 120.400 -0.139 0.000 2.365 188 K HA -0.019 4.300 4.320 -0.001 0.000 0.199 188 K C 0.639 176.943 176.600 -0.493 0.000 1.045 188 K CA 0.685 56.775 56.287 -0.330 0.000 0.962 188 K CB 0.219 32.454 32.500 -0.442 0.000 0.759 188 K HN 0.148 nan 8.250 nan 0.000 0.469 189 H N -1.321 117.728 119.070 -0.034 0.000 2.797 189 H HA 0.184 4.739 4.556 -0.001 0.000 0.362 189 H C 0.386 175.690 175.328 -0.040 0.000 1.183 189 H CA -0.399 55.599 56.048 -0.084 0.000 1.197 189 H CB 2.194 31.844 29.762 -0.186 0.000 1.835 189 H HN -0.224 nan 8.280 nan 0.000 0.567 190 K N 0.149 120.574 120.400 0.041 0.000 2.353 190 K HA 0.205 4.525 4.320 -0.001 0.000 0.206 190 K C -0.382 176.253 176.600 0.058 0.000 1.191 190 K CA 0.352 56.680 56.287 0.069 0.000 0.897 190 K CB 0.622 33.140 32.500 0.030 0.000 1.283 190 K HN 0.231 nan 8.250 nan 0.000 0.477 191 V N 2.766 122.597 119.914 -0.137 0.000 2.370 191 V HA 0.326 4.445 4.120 -0.001 0.000 0.279 191 V C -1.252 174.607 176.094 -0.392 0.000 1.029 191 V CA -0.583 61.617 62.300 -0.167 0.000 0.870 191 V CB 0.855 32.607 31.823 -0.119 0.000 0.984 191 V HN 0.131 nan 8.190 nan 0.000 0.451 192 Y N 3.280 123.370 120.300 -0.350 0.000 2.345 192 Y HA 0.724 5.274 4.550 -0.001 0.000 0.331 192 Y C 0.349 176.126 175.900 -0.205 0.000 0.959 192 Y CA -0.432 57.487 58.100 -0.302 0.000 1.204 192 Y CB 1.831 39.990 38.460 -0.502 0.000 1.135 192 Y HN 0.707 nan 8.280 nan 0.000 0.477 193 A N 2.031 124.896 122.820 0.075 0.000 2.365 193 A HA 0.686 5.006 4.320 -0.001 0.000 0.318 193 A C -1.285 176.284 177.584 -0.025 0.000 1.091 193 A CA -0.714 51.334 52.037 0.018 0.000 0.763 193 A CB 1.049 20.020 19.000 -0.049 0.000 1.248 193 A HN 0.809 nan 8.150 nan 0.000 0.442 194 c N 1.951 120.428 118.600 -0.205 0.000 2.298 194 c HA 0.707 5.276 4.570 -0.001 0.000 0.323 194 c C -0.217 173.667 174.090 -0.342 0.000 1.284 194 c CA -0.304 55.712 56.329 -0.521 0.000 1.577 194 c CB -0.140 41.975 42.510 -0.659 0.000 2.249 194 c HN 0.902 nan 8.230 nan 0.000 0.497 195 E N 4.312 124.309 120.200 -0.338 0.000 2.176 195 E HA 0.654 5.004 4.350 -0.001 0.000 0.267 195 E C -1.508 174.961 176.600 -0.218 0.000 0.893 195 E CA -0.377 55.891 56.400 -0.221 0.000 0.761 195 E CB 1.695 31.302 29.700 -0.155 0.000 1.133 195 E HN 0.607 nan 8.360 nan 0.000 0.409 196 V N 3.670 123.475 119.914 -0.181 0.000 2.487 196 V HA 0.350 4.469 4.120 -0.001 0.000 0.298 196 V C -0.242 175.778 176.094 -0.124 0.000 1.028 196 V CA -0.670 61.526 62.300 -0.172 0.000 0.860 196 V CB 2.014 33.720 31.823 -0.195 0.000 0.991 196 V HN 0.722 nan 8.190 nan 0.000 0.427 197 T N 4.646 119.136 114.554 -0.108 0.000 2.824 197 T HA 0.622 4.972 4.350 -0.001 0.000 0.280 197 T C -0.839 173.840 174.700 -0.035 0.000 0.995 197 T CA -0.296 61.762 62.100 -0.071 0.000 1.009 197 T CB 0.654 69.478 68.868 -0.074 0.000 0.955 197 T HN 0.760 nan 8.240 nan 0.000 0.452 198 H N 1.713 120.711 119.070 -0.121 0.000 3.094 198 H HA 0.112 4.668 4.556 -0.001 0.000 0.346 198 H C 0.547 175.841 175.328 -0.057 0.000 1.238 198 H CA -0.460 55.523 56.048 -0.109 0.000 1.209 198 H CB 1.863 31.533 29.762 -0.153 0.000 1.911 198 H HN 0.735 nan 8.280 nan 0.000 0.540 199 Q N 1.909 121.596 119.800 -0.188 0.000 2.226 199 Q HA -0.014 4.325 4.340 -0.001 0.000 0.204 199 Q C 0.941 177.018 176.000 0.129 0.000 0.975 199 Q CA 1.543 57.327 55.803 -0.033 0.000 0.866 199 Q CB -0.163 28.511 28.738 -0.108 0.000 0.915 199 Q HN 0.657 nan 8.270 nan 0.000 0.440 200 G N 1.579 110.595 108.800 0.359 0.000 3.295 200 G HA2 0.322 4.282 3.960 -0.001 0.000 0.231 200 G HA3 0.322 4.282 3.960 -0.001 0.000 0.231 200 G C -0.240 174.723 174.900 0.105 0.000 1.277 200 G CA -0.197 45.031 45.100 0.213 0.000 1.013 200 G HN 0.203 nan 8.290 nan 0.000 0.509 201 L N -0.096 121.178 121.223 0.084 0.000 2.614 201 L HA 0.153 4.493 4.340 -0.001 0.000 0.264 201 L C 1.087 177.966 176.870 0.014 0.000 0.940 201 L CA -0.672 54.185 54.840 0.028 0.000 0.903 201 L CB 2.016 44.080 42.059 0.008 0.000 1.306 201 L HN 0.128 nan 8.230 nan 0.000 0.410 202 S N -0.286 115.416 115.700 0.004 0.000 2.383 202 S HA 0.014 4.483 4.470 -0.001 0.000 0.227 202 S C 0.778 175.370 174.600 -0.014 0.000 1.026 202 S CA 0.325 58.523 58.200 -0.004 0.000 0.981 202 S CB -0.008 63.190 63.200 -0.004 0.000 0.818 202 S HN 0.502 nan 8.310 nan 0.000 0.472 203 S N 2.545 118.233 115.700 -0.020 0.000 2.503 203 S HA 0.593 5.063 4.470 -0.001 0.000 0.301 203 S C -2.801 171.775 174.600 -0.040 0.000 1.087 203 S CA -1.301 56.881 58.200 -0.030 0.000 1.042 203 S CB 1.412 64.594 63.200 -0.031 0.000 1.043 203 S HN 0.118 nan 8.310 nan 0.000 0.489 204 P HA 0.147 nan 4.420 nan 0.000 0.265 204 P C -1.100 176.155 177.300 -0.076 0.000 1.193 204 P CA -0.250 62.811 63.100 -0.065 0.000 0.765 204 P CB 0.340 31.999 31.700 -0.068 0.000 0.823 205 V N 4.096 123.953 119.914 -0.095 0.000 2.407 205 V HA 0.261 4.380 4.120 -0.001 0.000 0.278 205 V C 0.403 176.422 176.094 -0.125 0.000 1.037 205 V CA 0.104 62.340 62.300 -0.107 0.000 0.900 205 V CB 1.341 33.089 31.823 -0.124 0.000 0.983 205 V HN 0.527 nan 8.190 nan 0.000 0.459 206 T N 6.059 120.546 114.554 -0.111 0.000 2.779 206 T HA 0.460 4.810 4.350 -0.001 0.000 0.280 206 T C -0.395 174.242 174.700 -0.105 0.000 0.987 206 T CA -0.766 61.265 62.100 -0.114 0.000 0.966 206 T CB 0.888 69.701 68.868 -0.093 0.000 0.933 206 T HN 0.421 nan 8.240 nan 0.000 0.442 207 K N 2.622 122.953 120.400 -0.115 0.000 2.292 207 K HA 0.734 5.053 4.320 -0.001 0.000 0.257 207 K C -0.302 176.281 176.600 -0.028 0.000 0.940 207 K CA -0.660 55.579 56.287 -0.079 0.000 0.811 207 K CB 2.044 34.479 32.500 -0.109 0.000 1.120 207 K HN 0.798 nan 8.250 nan 0.000 0.428 208 S N 1.274 116.987 115.700 0.022 0.000 2.671 208 S HA 0.838 5.307 4.470 -0.001 0.000 0.277 208 S C -0.839 173.855 174.600 0.157 0.000 1.165 208 S CA -0.923 57.299 58.200 0.036 0.000 0.822 208 S CB 1.306 64.487 63.200 -0.031 0.000 1.150 208 S HN 0.517 nan 8.310 nan 0.000 0.479 209 F N -1.106 118.924 119.950 0.133 0.000 2.662 209 F HA 0.799 5.326 4.527 -0.001 0.000 0.312 209 F C -1.673 174.228 175.800 0.168 0.000 1.113 209 F CA -1.107 56.968 58.000 0.125 0.000 0.951 209 F CB 0.958 40.029 39.000 0.118 0.000 1.344 209 F HN 0.454 nan 8.300 nan 0.000 0.462 210 N N 1.522 120.450 118.700 0.379 0.000 2.444 210 N HA 0.277 5.017 4.740 -0.001 0.000 0.262 210 N C -0.869 174.879 175.510 0.398 0.000 0.974 210 N CA -0.686 52.527 53.050 0.272 0.000 0.933 210 N CB 1.610 40.190 38.487 0.155 0.000 1.137 210 N HN 0.600 nan 8.380 nan 0.000 0.498 211 R N 1.121 121.849 120.500 0.380 0.000 2.486 211 R HA 0.030 4.369 4.340 -0.001 0.000 0.304 211 R C 0.798 177.211 176.300 0.188 0.000 0.913 211 R CA 1.447 57.730 56.100 0.305 0.000 1.124 211 R CB -0.404 29.949 30.300 0.088 0.000 0.891 211 R HN 0.940 nan 8.270 nan 0.000 0.410 212 G N 1.679 110.579 108.800 0.168 0.000 2.176 212 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.253 212 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.253 212 G C -0.036 174.919 174.900 0.091 0.000 0.979 212 G CA 0.134 45.297 45.100 0.104 0.000 0.641 212 G HN 0.893 nan 8.290 nan 0.000 0.530 213 A N 0.000 122.892 122.820 0.120 0.000 2.254 213 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 213 A CA 0.000 52.096 52.037 0.098 0.000 0.836 213 A CB 0.000 19.067 19.000 0.112 0.000 0.831 213 A HN 0.000 nan 8.150 nan 0.000 0.486