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 1bsy_1_A DATA FIRST_RESID 1 DATA SEQUENCE LIVTQTMKGL DIQKVAGTWY SLAMAASDIS LLDAQSAPLR VYVEELKPTP DATA SEQUENCE EGDLEILLQK WENDEcAQKK IIAEKTKIPA VFKIDALNEN KVLVLDTDYK DATA SEQUENCE KYLLFcMENS AEPEQSLVcQ CLVRTPEVDD EALEKFDKAL KALPMHIRLS DATA SEQUENCE FNPTQLEEQc HI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.873 176.870 0.005 0.000 1.165 1 L CA 0.000 54.845 54.840 0.009 0.000 0.813 1 L CB 0.000 42.063 42.059 0.006 0.000 0.961 2 I N -1.518 119.055 120.570 0.004 0.000 4.676 2 I HA 0.185 4.355 4.170 0.002 0.000 0.306 2 I C 0.151 176.264 176.117 -0.006 0.000 1.178 2 I CA -0.152 61.146 61.300 -0.004 0.000 1.335 2 I CB 0.668 38.664 38.000 -0.008 0.000 1.541 2 I HN -0.054 nan 8.210 nan 0.000 0.469 3 V N 3.514 123.428 119.914 0.001 0.000 2.421 3 V HA 0.023 4.144 4.120 0.002 0.000 0.271 3 V C 1.466 177.564 176.094 0.007 0.000 1.031 3 V CA 0.760 63.061 62.300 0.003 0.000 1.032 3 V CB 0.274 32.107 31.823 0.016 0.000 1.009 3 V HN 0.504 nan 8.190 nan 0.000 0.477 4 T N 1.167 115.721 114.554 0.001 0.000 3.129 4 T HA 0.113 4.464 4.350 0.002 0.000 0.251 4 T C 0.490 175.195 174.700 0.010 0.000 1.117 4 T CA 0.182 62.284 62.100 0.003 0.000 1.034 4 T CB 0.013 68.879 68.868 -0.003 0.000 0.968 4 T HN 0.603 nan 8.240 nan 0.000 0.526 5 Q N 0.770 120.579 119.800 0.016 0.000 2.322 5 Q HA 0.537 4.878 4.340 0.002 0.000 0.265 5 Q C -1.240 174.782 176.000 0.037 0.000 0.985 5 Q CA -0.335 55.484 55.803 0.026 0.000 0.849 5 Q CB 1.920 30.675 28.738 0.029 0.000 1.274 5 Q HN 0.187 nan 8.270 nan 0.000 0.449 6 T N 2.725 117.302 114.554 0.037 0.000 2.909 6 T HA 0.399 4.750 4.350 0.002 0.000 0.299 6 T C -0.932 173.794 174.700 0.043 0.000 1.073 6 T CA -0.538 61.588 62.100 0.043 0.000 0.999 6 T CB 1.281 70.168 68.868 0.031 0.000 1.098 6 T HN 0.491 nan 8.240 nan 0.000 0.477 7 M N 3.029 122.659 119.600 0.049 0.000 2.144 7 M HA 0.380 4.861 4.480 0.002 0.000 0.356 7 M C -0.409 175.918 176.300 0.045 0.000 1.217 7 M CA -0.431 54.894 55.300 0.042 0.000 1.087 7 M CB 0.604 33.222 32.600 0.031 0.000 1.609 7 M HN 0.404 nan 8.290 nan 0.000 0.467 8 K N 2.302 122.727 120.400 0.042 0.000 2.276 8 K HA 0.346 4.667 4.320 0.002 0.000 0.283 8 K C 0.605 177.242 176.600 0.062 0.000 1.044 8 K CA 0.279 56.592 56.287 0.043 0.000 0.944 8 K CB 0.761 33.284 32.500 0.037 0.000 1.012 8 K HN 0.997 nan 8.250 nan 0.000 0.472 9 G N 2.674 111.513 108.800 0.065 0.000 2.256 9 G HA2 -0.240 3.721 3.960 0.002 0.000 0.272 9 G HA3 -0.240 3.721 3.960 0.002 0.000 0.272 9 G C -0.328 174.658 174.900 0.142 0.000 1.076 9 G CA -0.270 44.882 45.100 0.086 0.000 0.882 9 G HN 0.481 nan 8.290 nan 0.000 0.497 10 L N 0.495 121.804 121.223 0.145 0.000 2.416 10 L HA 0.625 4.966 4.340 0.002 0.000 0.272 10 L C 0.006 177.002 176.870 0.210 0.000 1.161 10 L CA -0.345 54.632 54.840 0.228 0.000 0.845 10 L CB 1.215 43.391 42.059 0.194 0.000 1.119 10 L HN 0.175 nan 8.230 nan 0.000 0.464 11 D N 4.736 125.290 120.400 0.257 0.000 2.462 11 D HA 0.147 4.788 4.640 0.002 0.000 0.249 11 D C 1.270 177.632 176.300 0.103 0.000 1.117 11 D CA -0.316 53.727 54.000 0.072 0.000 0.900 11 D CB 0.455 41.176 40.800 -0.131 0.000 1.039 11 D HN 0.599 nan 8.370 nan 0.000 0.516 12 I N 0.081 120.743 120.570 0.153 0.000 2.657 12 I HA -0.230 3.941 4.170 0.002 0.000 0.261 12 I C 1.542 177.707 176.117 0.080 0.000 1.212 12 I CA 0.716 62.107 61.300 0.153 0.000 1.453 12 I CB -0.091 38.016 38.000 0.180 0.000 1.092 12 I HN 0.133 nan 8.210 nan 0.000 0.452 13 Q N 2.115 121.931 119.800 0.026 0.000 2.170 13 Q HA -0.126 4.215 4.340 0.002 0.000 0.203 13 Q C 1.954 177.935 176.000 -0.031 0.000 0.976 13 Q CA 1.535 57.334 55.803 -0.007 0.000 0.858 13 Q CB -0.303 28.417 28.738 -0.029 0.000 0.907 13 Q HN 0.666 nan 8.270 nan 0.000 0.433 14 K N 0.609 120.947 120.400 -0.104 0.000 2.486 14 K HA -0.001 4.320 4.320 0.002 0.000 0.194 14 K C 1.597 178.269 176.600 0.119 0.000 1.033 14 K CA 0.535 56.716 56.287 -0.178 0.000 1.004 14 K CB 0.311 32.366 32.500 -0.743 0.000 0.798 14 K HN 0.104 nan 8.250 nan 0.000 0.495 15 V N -2.363 117.701 119.914 0.249 0.000 3.444 15 V HA 0.361 4.482 4.120 0.002 0.000 0.308 15 V C 0.492 176.806 176.094 0.368 0.000 1.371 15 V CA -0.660 61.901 62.300 0.434 0.000 1.141 15 V CB -0.403 31.629 31.823 0.347 0.000 1.037 15 V HN 0.034 nan 8.190 nan 0.000 0.433 16 A N 0.549 123.468 122.820 0.166 0.000 2.407 16 A HA 0.747 5.068 4.320 0.002 0.000 0.248 16 A C 0.982 178.575 177.584 0.015 0.000 1.082 16 A CA 0.846 52.937 52.037 0.089 0.000 0.785 16 A CB -0.282 18.733 19.000 0.026 0.000 1.020 16 A HN 2.046 nan 8.150 nan 0.000 0.489 17 G N 0.143 108.937 108.800 -0.010 0.000 2.342 17 G HA2 0.170 4.131 3.960 0.002 0.000 0.220 17 G HA3 0.170 4.131 3.960 0.002 0.000 0.220 17 G C -0.213 174.578 174.900 -0.182 0.000 1.243 17 G CA -0.275 44.750 45.100 -0.125 0.000 1.083 17 G HN 1.174 nan 8.290 nan 0.000 0.500 18 T N 0.716 115.085 114.554 -0.308 0.000 2.851 18 T HA 0.516 4.867 4.350 0.002 0.000 0.298 18 T C -0.716 173.676 174.700 -0.512 0.000 0.977 18 T CA 0.879 62.786 62.100 -0.321 0.000 1.126 18 T CB 0.360 69.068 68.868 -0.267 0.000 0.916 18 T HN 0.486 nan 8.240 nan 0.000 0.529 19 W N 1.463 122.629 121.300 -0.223 0.000 3.127 19 W HA 0.522 5.182 4.660 0.000 0.000 0.330 19 W C -1.448 174.894 176.519 -0.296 0.000 1.187 19 W CA -1.114 56.140 57.345 -0.152 0.000 1.198 19 W CB 1.553 30.982 29.460 -0.051 0.000 1.408 19 W HN 0.534 nan 8.180 nan 0.000 0.529 20 Y N 1.137 121.666 120.300 0.381 0.000 2.350 20 Y HA 0.349 4.901 4.550 0.003 0.000 0.338 20 Y C 0.365 176.424 175.900 0.264 0.000 0.961 20 Y CA -0.999 57.260 58.100 0.264 0.000 1.100 20 Y CB 2.015 40.579 38.460 0.174 0.000 1.179 20 Y HN 0.129 nan 8.280 nan 0.000 0.454 21 S N 4.381 120.320 115.700 0.399 0.000 2.700 21 S HA 0.014 4.485 4.470 0.002 0.000 0.321 21 S C 1.074 175.893 174.600 0.366 0.000 1.161 21 S CA -0.390 57.983 58.200 0.288 0.000 1.078 21 S CB -0.036 63.274 63.200 0.183 0.000 1.302 21 S HN 0.661 nan 8.310 nan 0.000 0.540 22 L N 3.541 124.933 121.223 0.281 0.000 2.109 22 L HA 0.314 4.655 4.340 0.002 0.000 0.207 22 L C 0.731 177.790 176.870 0.315 0.000 1.086 22 L CA 1.337 56.348 54.840 0.285 0.000 0.760 22 L CB -0.414 41.743 42.059 0.163 0.000 0.910 22 L HN 0.594 nan 8.230 nan 0.000 0.437 23 A N -0.940 121.961 122.820 0.136 0.000 2.539 23 A HA 0.743 5.064 4.320 0.002 0.000 0.296 23 A C -0.964 176.652 177.584 0.053 0.000 1.073 23 A CA -0.558 51.548 52.037 0.114 0.000 0.700 23 A CB 1.322 20.363 19.000 0.068 0.000 1.296 23 A HN 0.122 nan 8.150 nan 0.000 0.405 24 M N 0.382 120.097 119.600 0.192 0.000 2.550 24 M HA 0.747 5.228 4.480 0.002 0.000 0.292 24 M C -0.535 175.884 176.300 0.198 0.000 1.221 24 M CA -0.463 54.934 55.300 0.161 0.000 0.873 24 M CB 2.657 35.340 32.600 0.139 0.000 1.727 24 M HN 1.227 nan 8.290 nan 0.000 0.459 25 A N 1.282 124.190 122.820 0.146 0.000 2.566 25 A HA 0.956 5.277 4.320 0.002 0.000 0.297 25 A C -1.880 175.704 177.584 -0.000 0.000 1.059 25 A CA -0.487 51.582 52.037 0.053 0.000 0.691 25 A CB 1.531 20.523 19.000 -0.013 0.000 1.282 25 A HN 1.015 nan 8.150 nan 0.000 0.401 26 A N 0.202 123.009 122.820 -0.022 0.000 2.566 26 A HA 0.777 5.098 4.320 0.002 0.000 0.292 26 A C 0.790 178.347 177.584 -0.046 0.000 1.112 26 A CA 0.228 52.248 52.037 -0.027 0.000 0.707 26 A CB 0.841 19.839 19.000 -0.004 0.000 1.302 26 A HN 1.938 nan 8.150 nan 0.000 0.409 27 S N -0.421 115.252 115.700 -0.045 0.000 2.527 27 S HA 0.089 4.560 4.470 0.002 0.000 0.222 27 S C 0.131 174.781 174.600 0.083 0.000 0.985 27 S CA 0.848 59.011 58.200 -0.063 0.000 0.921 27 S CB -0.024 63.142 63.200 -0.057 0.000 0.772 27 S HN 0.675 nan 8.310 nan 0.000 0.529 28 D N 0.174 120.616 120.400 0.071 0.000 2.629 28 D HA 0.430 5.070 4.640 0.002 0.000 0.250 28 D C 0.828 177.166 176.300 0.062 0.000 1.126 28 D CA -0.532 53.521 54.000 0.088 0.000 0.852 28 D CB 1.624 42.457 40.800 0.054 0.000 1.335 28 D HN 0.043 nan 8.370 nan 0.000 0.518 29 I N 1.636 122.244 120.570 0.063 0.000 2.264 29 I HA -0.284 3.887 4.170 0.002 0.000 0.248 29 I C 2.225 178.358 176.117 0.026 0.000 1.111 29 I CA 1.055 62.379 61.300 0.040 0.000 1.382 29 I CB -0.187 37.827 38.000 0.024 0.000 1.060 29 I HN 0.350 nan 8.210 nan 0.000 0.418 30 S N 0.643 116.358 115.700 0.023 0.000 2.547 30 S HA -0.006 4.465 4.470 0.002 0.000 0.235 30 S C 1.720 176.333 174.600 0.022 0.000 0.980 30 S CA 0.629 58.841 58.200 0.020 0.000 0.941 30 S CB -0.490 62.720 63.200 0.017 0.000 0.763 30 S HN 0.451 nan 8.310 nan 0.000 0.532 31 L N -0.436 120.800 121.223 0.022 0.000 2.354 31 L HA 0.326 4.667 4.340 0.002 0.000 0.212 31 L C 1.930 178.809 176.870 0.015 0.000 1.091 31 L CA 0.642 55.493 54.840 0.018 0.000 0.828 31 L CB -0.125 41.944 42.059 0.015 0.000 0.973 31 L HN 0.325 nan 8.230 nan 0.000 0.461 32 L N -1.732 119.502 121.223 0.019 0.000 2.731 32 L HA 0.088 4.429 4.340 0.002 0.000 0.240 32 L C 1.438 178.326 176.870 0.030 0.000 1.120 32 L CA -0.264 54.589 54.840 0.022 0.000 0.913 32 L CB 0.108 42.182 42.059 0.025 0.000 1.213 32 L HN 0.076 nan 8.230 nan 0.000 0.515 33 D N 1.773 122.188 120.400 0.025 0.000 2.708 33 D HA -0.209 4.432 4.640 0.002 0.000 0.217 33 D C 1.067 177.380 176.300 0.022 0.000 1.094 33 D CA 1.930 55.942 54.000 0.021 0.000 0.941 33 D CB 0.112 40.923 40.800 0.018 0.000 1.220 33 D HN 0.335 nan 8.370 nan 0.000 0.495 34 A N -1.001 121.832 122.820 0.022 0.000 2.298 34 A HA 0.368 4.688 4.320 0.002 0.000 0.302 34 A C 1.054 178.650 177.584 0.019 0.000 1.177 34 A CA -0.054 51.989 52.037 0.010 0.000 0.912 34 A CB 0.750 19.752 19.000 0.004 0.000 1.331 34 A HN 0.158 nan 8.150 nan 0.000 0.504 35 Q N 0.004 119.782 119.800 -0.036 0.000 2.167 35 Q HA -0.096 4.245 4.340 0.002 0.000 0.202 35 Q C 1.786 177.828 176.000 0.069 0.000 0.970 35 Q CA 2.451 58.221 55.803 -0.054 0.000 0.855 35 Q CB -0.239 28.264 28.738 -0.392 0.000 0.911 35 Q HN 0.812 nan 8.270 nan 0.000 0.438 36 S N -0.990 114.762 115.700 0.087 0.000 2.593 36 S HA 0.409 4.880 4.470 0.002 0.000 0.217 36 S C 0.726 175.400 174.600 0.123 0.000 0.966 36 S CA -0.000 58.319 58.200 0.199 0.000 0.914 36 S CB -0.082 63.252 63.200 0.225 0.000 0.776 36 S HN 0.409 nan 8.310 nan 0.000 0.523 37 A N 3.966 126.834 122.820 0.080 0.000 2.540 37 A HA 0.341 4.662 4.320 0.002 0.000 0.239 37 A C -0.205 177.408 177.584 0.049 0.000 1.061 37 A CA -1.095 50.974 52.037 0.054 0.000 0.758 37 A CB -0.010 19.012 19.000 0.037 0.000 0.991 37 A HN 0.282 nan 8.150 nan 0.000 0.502 38 P HA -0.206 nan 4.420 nan 0.000 0.219 38 P C 0.639 177.950 177.300 0.018 0.000 1.161 38 P CA 1.511 64.630 63.100 0.033 0.000 0.909 38 P CB 0.067 31.784 31.700 0.027 0.000 0.793 39 L N -1.582 119.644 121.223 0.005 0.000 2.848 39 L HA 0.246 4.587 4.340 0.002 0.000 0.240 39 L C 1.194 178.028 176.870 -0.059 0.000 1.232 39 L CA -0.170 54.661 54.840 -0.015 0.000 1.031 39 L CB -0.386 41.671 42.059 -0.004 0.000 1.338 39 L HN -0.220 nan 8.230 nan 0.000 0.509 40 R N 1.363 121.821 120.500 -0.070 0.000 2.825 40 R HA 0.376 4.716 4.340 0.002 0.000 0.261 40 R C -0.861 175.240 176.300 -0.332 0.000 1.341 40 R CA -0.270 55.728 56.100 -0.170 0.000 1.353 40 R CB -0.031 30.238 30.300 -0.051 0.000 1.191 40 R HN 0.085 nan 8.270 nan 0.000 0.590 41 V N 0.347 120.011 119.914 -0.417 0.000 2.715 41 V HA 0.657 4.778 4.120 0.002 0.000 0.310 41 V C -1.130 174.575 176.094 -0.647 0.000 1.054 41 V CA -1.088 60.980 62.300 -0.388 0.000 0.928 41 V CB 1.572 33.324 31.823 -0.118 0.000 1.007 41 V HN 0.385 nan 8.190 nan 0.000 0.437 42 Y N 1.900 122.143 120.300 -0.094 0.000 2.341 42 Y HA 0.675 5.225 4.550 0.001 0.000 0.338 42 Y C 0.237 176.111 175.900 -0.043 0.000 0.965 42 Y CA -1.018 56.992 58.100 -0.151 0.000 1.108 42 Y CB 1.942 40.214 38.460 -0.313 0.000 1.180 42 Y HN 0.559 nan 8.280 nan 0.000 0.458 43 V N 4.304 124.285 119.914 0.112 0.000 2.530 43 V HA 0.086 4.207 4.120 0.002 0.000 0.282 43 V C 0.530 176.675 176.094 0.085 0.000 1.048 43 V CA -0.003 62.346 62.300 0.082 0.000 0.997 43 V CB 1.264 33.126 31.823 0.064 0.000 0.987 43 V HN 0.863 nan 8.190 nan 0.000 0.477 44 E N 2.817 123.043 120.200 0.044 0.000 2.152 44 E HA 0.234 4.585 4.350 0.002 0.000 0.195 44 E C 0.399 176.994 176.600 -0.008 0.000 0.934 44 E CA 0.402 56.800 56.400 -0.003 0.000 0.869 44 E CB 0.788 30.488 29.700 -0.000 0.000 0.842 44 E HN 0.782 nan 8.360 nan 0.000 0.472 45 E N -0.111 120.105 120.200 0.027 0.000 2.372 45 E HA 0.411 4.762 4.350 0.002 0.000 0.279 45 E C -1.443 175.197 176.600 0.067 0.000 0.946 45 E CA -0.324 56.106 56.400 0.050 0.000 0.769 45 E CB 1.869 31.567 29.700 -0.004 0.000 1.230 45 E HN -0.089 nan 8.360 nan 0.000 0.442 46 L N 3.453 124.759 121.223 0.138 0.000 2.305 46 L HA 0.508 4.849 4.340 0.002 0.000 0.284 46 L C -0.708 176.183 176.870 0.034 0.000 1.013 46 L CA -0.593 54.283 54.840 0.061 0.000 0.819 46 L CB 1.293 43.417 42.059 0.109 0.000 1.227 46 L HN 0.304 nan 8.230 nan 0.000 0.417 47 K N 5.330 125.720 120.400 -0.018 0.000 2.572 47 K HA 0.378 4.698 4.320 0.002 0.000 0.244 47 K C -2.650 173.935 176.600 -0.025 0.000 0.965 47 K CA -1.639 54.639 56.287 -0.014 0.000 0.943 47 K CB 2.063 34.553 32.500 -0.017 0.000 1.154 47 K HN 0.235 nan 8.250 nan 0.000 0.447 48 P HA -0.006 nan 4.420 nan 0.000 0.282 48 P C -0.010 177.295 177.300 0.007 0.000 1.274 48 P CA -0.148 62.951 63.100 -0.003 0.000 0.770 48 P CB 0.802 32.513 31.700 0.017 0.000 0.867 49 T N 1.473 116.034 114.554 0.012 0.000 2.899 49 T HA 0.226 4.577 4.350 0.002 0.000 0.295 49 T C -1.163 173.549 174.700 0.020 0.000 1.033 49 T CA -1.656 60.451 62.100 0.013 0.000 1.084 49 T CB 0.167 69.043 68.868 0.013 0.000 0.979 49 T HN 0.245 nan 8.240 nan 0.000 0.532 50 P HA -0.073 nan 4.420 nan 0.000 0.221 50 P C 0.892 178.202 177.300 0.018 0.000 1.145 50 P CA 0.977 64.085 63.100 0.013 0.000 0.795 50 P CB 0.149 31.853 31.700 0.006 0.000 0.775 51 E N -0.729 119.484 120.200 0.020 0.000 2.268 51 E HA 0.052 4.403 4.350 0.002 0.000 0.195 51 E C 1.615 178.235 176.600 0.033 0.000 0.995 51 E CA 1.373 57.786 56.400 0.022 0.000 0.836 51 E CB -0.640 29.073 29.700 0.022 0.000 0.763 51 E HN 0.369 nan 8.360 nan 0.000 0.491 52 G N 0.130 108.959 108.800 0.049 0.000 2.211 52 G HA2 -0.180 3.781 3.960 0.002 0.000 0.201 52 G HA3 -0.180 3.781 3.960 0.002 0.000 0.201 52 G C -0.102 174.882 174.900 0.141 0.000 0.997 52 G CA 0.006 45.153 45.100 0.078 0.000 0.652 52 G HN 0.178 nan 8.290 nan 0.000 0.500 53 D N -0.362 120.106 120.400 0.112 0.000 2.380 53 D HA 0.586 5.227 4.640 0.002 0.000 0.254 53 D C 0.182 176.534 176.300 0.087 0.000 1.288 53 D CA 0.059 54.142 54.000 0.138 0.000 1.008 53 D CB 1.151 41.997 40.800 0.076 0.000 1.099 53 D HN 0.346 nan 8.370 nan 0.000 0.537 54 L N 0.132 121.355 121.223 -0.000 0.000 2.504 54 L HA 0.224 4.565 4.340 0.002 0.000 0.265 54 L C -0.898 175.895 176.870 -0.128 0.000 0.975 54 L CA -0.337 54.420 54.840 -0.139 0.000 0.864 54 L CB 1.358 43.155 42.059 -0.437 0.000 1.212 54 L HN 0.190 nan 8.230 nan 0.000 0.416 55 E N 5.675 125.825 120.200 -0.083 0.000 2.257 55 E HA 0.343 4.693 4.350 0.002 0.000 0.278 55 E C -0.767 175.778 176.600 -0.090 0.000 1.049 55 E CA -0.040 56.319 56.400 -0.068 0.000 0.876 55 E CB 1.101 30.777 29.700 -0.039 0.000 1.035 55 E HN 0.512 nan 8.360 nan 0.000 0.419 56 I N 4.453 124.963 120.570 -0.100 0.000 2.336 56 I HA 0.232 4.403 4.170 0.002 0.000 0.292 56 I C -0.227 175.851 176.117 -0.064 0.000 0.991 56 I CA -0.540 60.694 61.300 -0.111 0.000 1.227 56 I CB 0.881 38.787 38.000 -0.157 0.000 1.366 56 I HN 0.315 nan 8.210 nan 0.000 0.466 57 L N 7.681 128.877 121.223 -0.044 0.000 2.295 57 L HA 0.487 4.828 4.340 0.002 0.000 0.281 57 L C -0.378 176.488 176.870 -0.007 0.000 1.018 57 L CA -0.590 54.238 54.840 -0.021 0.000 0.841 57 L CB 0.927 42.977 42.059 -0.014 0.000 1.218 57 L HN 0.457 nan 8.230 nan 0.000 0.424 58 L N 1.368 122.592 121.223 0.002 0.000 2.230 58 L HA 0.690 5.031 4.340 0.002 0.000 0.255 58 L C -1.105 175.798 176.870 0.056 0.000 1.039 58 L CA -0.859 53.999 54.840 0.030 0.000 0.846 58 L CB 1.684 43.752 42.059 0.016 0.000 1.419 58 L HN 0.535 nan 8.230 nan 0.000 0.435 59 Q N 0.187 120.054 119.800 0.111 0.000 2.394 59 Q HA 0.687 5.028 4.340 0.002 0.000 0.273 59 Q C -1.366 174.768 176.000 0.222 0.000 1.089 59 Q CA -0.753 55.139 55.803 0.148 0.000 0.812 59 Q CB 3.467 32.303 28.738 0.163 0.000 1.353 59 Q HN 0.598 nan 8.270 nan 0.000 0.438 60 K N 0.849 121.366 120.400 0.196 0.000 2.551 60 K HA 0.263 4.584 4.320 0.002 0.000 0.269 60 K C -1.756 175.000 176.600 0.261 0.000 0.949 60 K CA -0.676 55.749 56.287 0.229 0.000 0.849 60 K CB 1.847 34.416 32.500 0.115 0.000 1.411 60 K HN 0.700 nan 8.250 nan 0.000 0.432 61 W N 5.366 126.730 121.300 0.107 0.000 2.360 61 W HA 0.160 4.822 4.660 0.002 0.000 0.344 61 W C 0.153 176.702 176.519 0.051 0.000 1.025 61 W CA 0.116 57.506 57.345 0.076 0.000 1.480 61 W CB 0.940 30.454 29.460 0.090 0.000 1.350 61 W HN 0.858 nan 8.180 nan 0.000 0.382 62 E N 2.124 122.323 120.200 -0.002 0.000 2.065 62 E HA -0.120 4.231 4.350 0.002 0.000 0.191 62 E C 0.947 177.522 176.600 -0.042 0.000 0.960 62 E CA 0.737 57.138 56.400 0.001 0.000 0.824 62 E CB 0.463 30.145 29.700 -0.030 0.000 0.793 62 E HN 0.374 nan 8.360 nan 0.000 0.459 63 N N 0.357 118.945 118.700 -0.186 0.000 2.219 63 N HA 0.000 4.741 4.740 0.002 0.000 0.238 63 N C 0.033 175.408 175.510 -0.225 0.000 1.061 63 N CA 0.819 53.773 53.050 -0.160 0.000 1.162 63 N CB 0.153 38.539 38.487 -0.168 0.000 1.518 63 N HN -0.104 nan 8.380 nan 0.000 0.609 64 D N -0.338 119.818 120.400 -0.407 0.000 2.996 64 D HA 0.141 4.782 4.640 0.002 0.000 0.343 64 D C -1.497 174.359 176.300 -0.739 0.000 1.574 64 D CA -0.079 53.714 54.000 -0.345 0.000 0.773 64 D CB 0.350 41.154 40.800 0.006 0.000 1.241 64 D HN 0.398 nan 8.370 nan 0.000 0.469 65 E N -1.357 118.126 120.200 -1.195 0.000 2.390 65 E HA 0.330 4.681 4.350 0.002 0.000 0.277 65 E C -1.024 174.978 176.600 -0.998 0.000 0.939 65 E CA -1.054 54.785 56.400 -0.934 0.000 0.769 65 E CB 1.126 30.568 29.700 -0.430 0.000 1.251 65 E HN -0.005 nan 8.360 nan 0.000 0.450 66 c N 2.783 121.050 118.600 -0.555 0.000 2.305 66 c HA 0.594 5.165 4.570 0.002 0.000 0.378 66 c C 0.564 174.588 174.090 -0.109 0.000 1.047 66 c CA -0.061 56.169 56.329 -0.164 0.000 1.385 66 c CB -2.240 40.302 42.510 0.053 0.000 1.825 66 c HN 0.589 nan 8.230 nan 0.000 0.508 67 A N 5.161 127.909 122.820 -0.120 0.000 2.388 67 A HA 0.392 4.713 4.320 0.002 0.000 0.257 67 A C 0.006 177.583 177.584 -0.012 0.000 1.095 67 A CA 0.046 52.040 52.037 -0.072 0.000 0.791 67 A CB 0.333 19.284 19.000 -0.081 0.000 1.029 67 A HN 0.876 nan 8.150 nan 0.000 0.489 68 Q N 1.267 121.059 119.800 -0.013 0.000 2.290 68 Q HA 0.339 4.680 4.340 0.002 0.000 0.259 68 Q C -0.699 175.301 176.000 -0.001 0.000 0.941 68 Q CA -0.145 55.660 55.803 0.003 0.000 0.912 68 Q CB 1.405 30.142 28.738 -0.001 0.000 1.244 68 Q HN 0.678 nan 8.270 nan 0.000 0.441 69 K N 2.010 122.414 120.400 0.006 0.000 2.281 69 K HA 0.470 4.791 4.320 0.002 0.000 0.242 69 K C -0.815 175.782 176.600 -0.005 0.000 0.971 69 K CA -0.810 55.477 56.287 -0.000 0.000 0.834 69 K CB 1.987 34.489 32.500 0.004 0.000 1.181 69 K HN 0.217 nan 8.250 nan 0.000 0.435 70 K N 2.991 123.385 120.400 -0.010 0.000 2.559 70 K HA 0.362 4.683 4.320 0.002 0.000 0.249 70 K C -1.130 175.458 176.600 -0.020 0.000 0.958 70 K CA -0.315 55.962 56.287 -0.017 0.000 0.901 70 K CB 0.645 33.136 32.500 -0.016 0.000 1.124 70 K HN 0.505 nan 8.250 nan 0.000 0.437 71 I N 4.678 125.231 120.570 -0.030 0.000 2.498 71 I HA 0.405 4.576 4.170 0.002 0.000 0.301 71 I C -0.123 175.968 176.117 -0.043 0.000 0.984 71 I CA -1.133 60.148 61.300 -0.032 0.000 1.204 71 I CB 1.674 39.650 38.000 -0.039 0.000 1.362 71 I HN 0.561 nan 8.210 nan 0.000 0.471 72 I N 4.419 124.970 120.570 -0.031 0.000 2.418 72 I HA 0.542 4.713 4.170 0.002 0.000 0.287 72 I C -0.403 175.703 176.117 -0.018 0.000 1.008 72 I CA -0.406 60.876 61.300 -0.030 0.000 1.104 72 I CB 1.267 39.260 38.000 -0.013 0.000 1.264 72 I HN 0.672 nan 8.210 nan 0.000 0.438 73 A N 6.697 129.495 122.820 -0.037 0.000 2.253 73 A HA 0.521 4.842 4.320 0.002 0.000 0.316 73 A C -0.450 177.214 177.584 0.134 0.000 1.327 73 A CA -0.500 51.547 52.037 0.017 0.000 0.917 73 A CB 0.294 19.241 19.000 -0.090 0.000 1.162 73 A HN 0.780 nan 8.150 nan 0.000 0.535 74 E N 1.969 122.259 120.200 0.150 0.000 2.313 74 E HA 0.280 4.631 4.350 0.002 0.000 0.276 74 E C 0.091 176.817 176.600 0.210 0.000 1.031 74 E CA -0.400 56.092 56.400 0.154 0.000 0.857 74 E CB 0.935 30.681 29.700 0.076 0.000 1.040 74 E HN 0.710 nan 8.360 nan 0.000 0.408 75 K N 0.879 121.373 120.400 0.157 0.000 2.276 75 K HA 0.242 4.562 4.320 0.002 0.000 0.259 75 K C 0.053 176.569 176.600 -0.139 0.000 1.001 75 K CA -0.469 55.760 56.287 -0.098 0.000 0.927 75 K CB 0.745 33.189 32.500 -0.094 0.000 0.969 75 K HN 0.546 nan 8.250 nan 0.000 0.490 76 T N -1.633 112.767 114.554 -0.256 0.000 2.762 76 T HA 0.286 4.637 4.350 0.002 0.000 0.272 76 T C 0.835 175.446 174.700 -0.148 0.000 0.982 76 T CA -0.941 61.068 62.100 -0.152 0.000 1.013 76 T CB 1.013 69.804 68.868 -0.129 0.000 1.309 76 T HN 0.605 nan 8.240 nan 0.000 0.572 77 K N -0.611 119.730 120.400 -0.098 0.000 2.152 77 K HA 0.059 4.380 4.320 0.002 0.000 0.206 77 K C 0.111 176.655 176.600 -0.094 0.000 1.048 77 K CA 1.024 57.264 56.287 -0.078 0.000 0.933 77 K CB -0.477 31.992 32.500 -0.051 0.000 0.721 77 K HN 0.438 nan 8.250 nan 0.000 0.447 78 I N 2.024 122.524 120.570 -0.117 0.000 2.352 78 I HA 0.032 4.203 4.170 0.002 0.000 0.290 78 I C -1.494 174.506 176.117 -0.195 0.000 1.036 78 I CA -2.022 59.209 61.300 -0.115 0.000 1.336 78 I CB 1.213 39.161 38.000 -0.087 0.000 1.407 78 I HN -0.038 nan 8.210 nan 0.000 0.497 79 P HA -0.150 nan 4.420 nan 0.000 0.225 79 P C 0.832 178.022 177.300 -0.182 0.000 1.148 79 P CA 0.978 63.976 63.100 -0.170 0.000 0.779 79 P CB 0.375 32.044 31.700 -0.052 0.000 0.780 80 A N -0.806 121.947 122.820 -0.112 0.000 2.303 80 A HA 0.277 4.598 4.320 0.002 0.000 0.217 80 A C 0.905 178.519 177.584 0.049 0.000 1.205 80 A CA 0.156 52.215 52.037 0.038 0.000 0.875 80 A CB 0.167 19.211 19.000 0.072 0.000 0.910 80 A HN 0.045 nan 8.150 nan 0.000 0.501 81 V N 0.566 120.374 119.914 -0.177 0.000 2.483 81 V HA 0.619 4.740 4.120 0.002 0.000 0.295 81 V C -0.843 175.055 176.094 -0.326 0.000 1.035 81 V CA -0.397 61.857 62.300 -0.077 0.000 0.896 81 V CB 1.064 32.856 31.823 -0.053 0.000 0.986 81 V HN 0.316 nan 8.190 nan 0.000 0.447 82 F N 2.116 122.065 119.950 -0.001 0.000 2.620 82 F HA 0.653 5.178 4.527 -0.002 0.000 0.320 82 F C 0.077 175.874 175.800 -0.005 0.000 1.069 82 F CA -1.066 56.928 58.000 -0.010 0.000 0.953 82 F CB 2.012 40.994 39.000 -0.029 0.000 1.322 82 F HN 0.201 nan 8.300 nan 0.000 0.479 83 K N 1.513 122.025 120.400 0.186 0.000 2.270 83 K HA 0.701 5.022 4.320 0.002 0.000 0.255 83 K C -1.368 175.283 176.600 0.084 0.000 0.936 83 K CA -0.479 55.869 56.287 0.101 0.000 0.809 83 K CB 1.915 34.450 32.500 0.057 0.000 1.131 83 K HN 0.491 nan 8.250 nan 0.000 0.427 84 I N 2.081 122.686 120.570 0.058 0.000 2.433 84 I HA 0.156 4.327 4.170 0.002 0.000 0.292 84 I C -0.391 175.743 176.117 0.030 0.000 1.001 84 I CA -0.842 60.480 61.300 0.036 0.000 1.119 84 I CB 1.883 39.900 38.000 0.027 0.000 1.289 84 I HN 0.619 nan 8.210 nan 0.000 0.438 85 D N 4.605 125.019 120.400 0.023 0.000 2.313 85 D HA 0.751 5.392 4.640 0.002 0.000 0.247 85 D C -0.218 176.091 176.300 0.015 0.000 1.094 85 D CA 0.306 54.317 54.000 0.018 0.000 0.925 85 D CB 1.248 42.057 40.800 0.015 0.000 1.188 85 D HN 0.801 nan 8.370 nan 0.000 0.430 86 A N 1.245 124.074 122.820 0.014 0.000 2.908 86 A HA 0.202 4.523 4.320 0.002 0.000 0.272 86 A C 0.010 177.601 177.584 0.012 0.000 1.010 86 A CA -0.073 51.972 52.037 0.012 0.000 0.545 86 A CB -1.032 17.976 19.000 0.013 0.000 1.617 86 A HN 0.674 nan 8.150 nan 0.000 0.770 87 L N -0.389 120.841 121.223 0.012 0.000 2.375 87 L HA 0.319 4.660 4.340 0.002 0.000 0.215 87 L C 0.440 177.318 176.870 0.013 0.000 1.108 87 L CA 1.057 55.904 54.840 0.011 0.000 0.830 87 L CB -0.659 41.406 42.059 0.010 0.000 0.959 87 L HN 0.527 nan 8.230 nan 0.000 0.457 88 N N 1.535 120.244 118.700 0.015 0.000 2.408 88 N HA 0.062 4.803 4.740 0.002 0.000 0.257 88 N C -0.648 174.873 175.510 0.019 0.000 1.064 88 N CA -0.068 52.992 53.050 0.017 0.000 0.952 88 N CB 1.278 39.776 38.487 0.019 0.000 1.093 88 N HN 0.335 nan 8.380 nan 0.000 0.490 89 E N 1.647 121.859 120.200 0.019 0.000 2.110 89 E HA 0.066 4.417 4.350 0.002 0.000 0.300 89 E C -0.635 175.981 176.600 0.027 0.000 1.278 89 E CA -0.434 55.979 56.400 0.021 0.000 1.365 89 E CB -0.087 29.624 29.700 0.017 0.000 1.283 89 E HN 0.400 nan 8.360 nan 0.000 0.490 90 N N 2.397 121.117 118.700 0.032 0.000 2.488 90 N HA 0.133 4.874 4.740 0.002 0.000 0.274 90 N C -0.407 175.136 175.510 0.054 0.000 1.111 90 N CA 0.217 53.292 53.050 0.042 0.000 0.974 90 N CB 1.182 39.695 38.487 0.043 0.000 1.089 90 N HN 0.148 nan 8.380 nan 0.000 0.465 91 K N 0.556 120.995 120.400 0.064 0.000 2.208 91 K HA 0.589 4.910 4.320 0.002 0.000 0.247 91 K C -0.806 175.863 176.600 0.115 0.000 0.953 91 K CA -0.772 55.565 56.287 0.083 0.000 0.837 91 K CB 1.948 34.488 32.500 0.067 0.000 1.131 91 K HN 0.135 nan 8.250 nan 0.000 0.431 92 V N 3.532 123.540 119.914 0.156 0.000 2.555 92 V HA 0.443 4.564 4.120 0.002 0.000 0.302 92 V C -1.176 175.057 176.094 0.233 0.000 1.038 92 V CA -0.921 61.490 62.300 0.185 0.000 0.887 92 V CB 1.453 33.334 31.823 0.096 0.000 0.991 92 V HN 0.490 nan 8.190 nan 0.000 0.434 93 L N 5.141 126.507 121.223 0.237 0.000 2.386 93 L HA 0.639 4.980 4.340 0.002 0.000 0.271 93 L C -0.382 176.625 176.870 0.227 0.000 0.993 93 L CA -0.473 54.492 54.840 0.208 0.000 0.819 93 L CB 2.049 44.192 42.059 0.140 0.000 1.294 93 L HN 0.342 nan 8.230 nan 0.000 0.414 94 V N 4.195 124.226 119.914 0.195 0.000 2.350 94 V HA 0.279 4.400 4.120 0.002 0.000 0.276 94 V C 1.076 177.239 176.094 0.114 0.000 1.028 94 V CA -0.362 62.030 62.300 0.153 0.000 0.860 94 V CB 1.214 33.109 31.823 0.120 0.000 0.990 94 V HN 0.691 nan 8.190 nan 0.000 0.453 95 L N 1.987 123.277 121.223 0.111 0.000 2.127 95 L HA 0.321 4.662 4.340 0.002 0.000 0.203 95 L C 0.598 177.513 176.870 0.076 0.000 1.080 95 L CA 0.957 55.851 54.840 0.090 0.000 0.768 95 L CB 0.066 42.184 42.059 0.097 0.000 0.924 95 L HN 0.658 nan 8.230 nan 0.000 0.444 96 D N -1.880 118.566 120.400 0.077 0.000 2.648 96 D HA 0.414 5.055 4.640 0.002 0.000 0.244 96 D C -1.207 175.065 176.300 -0.046 0.000 1.244 96 D CA -0.114 53.924 54.000 0.062 0.000 0.772 96 D CB 2.205 43.116 40.800 0.184 0.000 1.379 96 D HN -0.142 nan 8.370 nan 0.000 0.428 97 T N 0.367 114.764 114.554 -0.262 0.000 3.343 97 T HA 0.309 4.660 4.350 0.002 0.000 0.383 97 T C -1.337 172.897 174.700 -0.776 0.000 1.615 97 T CA -0.344 61.369 62.100 -0.645 0.000 1.153 97 T CB 0.760 69.289 68.868 -0.566 0.000 1.434 97 T HN 0.403 nan 8.240 nan 0.000 0.476 98 D N 2.430 122.342 120.400 -0.814 0.000 2.395 98 D HA 0.133 4.774 4.640 0.002 0.000 0.213 98 D C 0.911 177.133 176.300 -0.129 0.000 1.110 98 D CA 0.040 53.801 54.000 -0.397 0.000 0.835 98 D CB -0.284 40.411 40.800 -0.175 0.000 0.965 98 D HN 0.693 nan 8.370 nan 0.000 0.505 99 Y N 0.658 120.935 120.300 -0.038 0.000 3.035 99 Y HA -0.442 4.109 4.550 0.001 0.000 0.474 99 Y C 1.921 177.859 175.900 0.064 0.000 1.222 99 Y CA 2.005 60.156 58.100 0.086 0.000 2.575 99 Y CB -1.653 36.835 38.460 0.047 0.000 0.874 99 Y HN 0.361 nan 8.280 nan 0.000 0.516 100 K N 0.375 120.871 120.400 0.160 0.000 2.166 100 K HA 0.123 4.444 4.320 0.002 0.000 0.201 100 K C 1.564 178.194 176.600 0.050 0.000 1.052 100 K CA 1.475 57.803 56.287 0.068 0.000 0.969 100 K CB 0.056 32.599 32.500 0.071 0.000 0.761 100 K HN 0.365 nan 8.250 nan 0.000 0.459 101 K N -0.221 120.247 120.400 0.112 0.000 2.266 101 K HA 0.120 4.441 4.320 0.002 0.000 0.209 101 K C 0.288 177.130 176.600 0.403 0.000 1.065 101 K CA 0.297 56.713 56.287 0.215 0.000 0.946 101 K CB 0.278 32.956 32.500 0.296 0.000 1.069 101 K HN 0.166 nan 8.250 nan 0.000 0.472 102 Y N -0.754 119.740 120.300 0.323 0.000 2.698 102 Y HA 0.754 5.305 4.550 0.002 0.000 0.332 102 Y C -1.225 174.750 175.900 0.125 0.000 1.119 102 Y CA -1.678 56.608 58.100 0.310 0.000 1.109 102 Y CB 1.234 39.773 38.460 0.131 0.000 1.308 102 Y HN -0.098 nan 8.280 nan 0.000 0.499 103 L N 1.990 123.189 121.223 -0.040 0.000 2.614 103 L HA 0.540 4.881 4.340 0.002 0.000 0.264 103 L C -2.219 174.632 176.870 -0.031 0.000 0.940 103 L CA -0.487 54.198 54.840 -0.258 0.000 0.903 103 L CB 1.693 43.281 42.059 -0.784 0.000 1.306 103 L HN 0.765 nan 8.230 nan 0.000 0.410 104 L N 5.598 126.875 121.223 0.089 0.000 2.296 104 L HA 0.678 5.019 4.340 0.002 0.000 0.286 104 L C -0.759 176.194 176.870 0.139 0.000 1.023 104 L CA -0.610 54.288 54.840 0.096 0.000 0.812 104 L CB 1.382 43.556 42.059 0.192 0.000 1.223 104 L HN 0.599 nan 8.230 nan 0.000 0.421 105 F N 1.368 121.302 119.950 -0.026 0.000 2.645 105 F HA 0.828 5.357 4.527 0.003 0.000 0.310 105 F C -1.066 174.750 175.800 0.027 0.000 1.102 105 F CA -1.037 56.952 58.000 -0.019 0.000 0.952 105 F CB 1.234 40.180 39.000 -0.091 0.000 1.326 105 F HN 0.371 nan 8.300 nan 0.000 0.456 106 c N 2.925 121.550 118.600 0.042 0.000 2.971 106 c HA 0.825 5.396 4.570 0.002 0.000 0.310 106 c C -0.659 173.526 174.090 0.157 0.000 1.285 106 c CA -0.803 55.502 56.329 -0.041 0.000 1.593 106 c CB 1.998 44.511 42.510 0.005 0.000 2.076 106 c HN 1.039 nan 8.230 nan 0.000 0.472 107 M N 2.249 121.903 119.600 0.090 0.000 2.386 107 M HA 0.552 5.033 4.480 0.002 0.000 0.293 107 M C -1.570 174.769 176.300 0.065 0.000 1.120 107 M CA 0.039 55.416 55.300 0.129 0.000 0.909 107 M CB 1.881 34.579 32.600 0.164 0.000 1.661 107 M HN 0.962 nan 8.290 nan 0.000 0.452 108 E N 2.180 122.418 120.200 0.063 0.000 2.352 108 E HA 0.368 4.719 4.350 0.002 0.000 0.280 108 E C -1.675 174.948 176.600 0.038 0.000 0.930 108 E CA -1.098 55.326 56.400 0.040 0.000 0.765 108 E CB 1.291 31.010 29.700 0.031 0.000 1.219 108 E HN 0.558 nan 8.360 nan 0.000 0.434 109 N N 1.587 120.304 118.700 0.029 0.000 2.458 109 N HA 0.083 4.824 4.740 0.002 0.000 0.270 109 N C 0.238 175.762 175.510 0.022 0.000 1.102 109 N CA 0.080 53.146 53.050 0.026 0.000 0.967 109 N CB 1.644 40.144 38.487 0.022 0.000 1.078 109 N HN 0.527 nan 8.380 nan 0.000 0.471 110 S N 2.673 118.387 115.700 0.022 0.000 2.383 110 S HA -0.156 4.315 4.470 0.002 0.000 0.229 110 S C 1.595 176.204 174.600 0.014 0.000 1.030 110 S CA 1.607 59.818 58.200 0.018 0.000 1.002 110 S CB -0.246 62.964 63.200 0.017 0.000 0.829 110 S HN 0.762 nan 8.310 nan 0.000 0.467 111 A N 0.793 123.621 122.820 0.014 0.000 1.872 111 A HA 0.069 4.390 4.320 0.002 0.000 0.214 111 A C 0.999 178.590 177.584 0.011 0.000 1.187 111 A CA 0.795 52.839 52.037 0.011 0.000 0.614 111 A CB -0.062 18.945 19.000 0.011 0.000 0.826 111 A HN 0.352 nan 8.150 nan 0.000 0.442 112 E N -0.126 120.081 120.200 0.013 0.000 2.261 112 E HA 0.243 4.594 4.350 0.002 0.000 0.239 112 E C -2.146 174.461 176.600 0.012 0.000 0.991 112 E CA -1.884 54.523 56.400 0.012 0.000 0.847 112 E CB 0.892 30.601 29.700 0.014 0.000 1.223 112 E HN 0.295 nan 8.360 nan 0.000 0.446 113 P HA -0.122 nan 4.420 nan 0.000 0.208 113 P C 1.197 178.501 177.300 0.005 0.000 1.200 113 P CA 0.834 63.938 63.100 0.008 0.000 0.924 113 P CB 0.427 32.130 31.700 0.005 0.000 0.774 114 E N -0.538 119.664 120.200 0.005 0.000 2.219 114 E HA -0.228 4.123 4.350 0.002 0.000 0.198 114 E C 1.664 178.272 176.600 0.013 0.000 0.998 114 E CA 1.030 57.433 56.400 0.005 0.000 0.818 114 E CB -0.246 29.461 29.700 0.012 0.000 0.741 114 E HN 0.461 nan 8.360 nan 0.000 0.477 115 Q N -1.005 118.804 119.800 0.016 0.000 2.280 115 Q HA 0.115 4.456 4.340 0.002 0.000 0.201 115 Q C 0.782 176.793 176.000 0.017 0.000 0.890 115 Q CA 0.108 55.923 55.803 0.020 0.000 0.947 115 Q CB 0.922 29.672 28.738 0.019 0.000 1.081 115 Q HN -0.003 nan 8.270 nan 0.000 0.502 116 S N -0.348 115.359 115.700 0.013 0.000 2.817 116 S HA 0.121 4.592 4.470 0.002 0.000 0.262 116 S C -0.178 174.427 174.600 0.010 0.000 1.051 116 S CA -0.458 57.750 58.200 0.014 0.000 1.185 116 S CB 0.597 63.808 63.200 0.018 0.000 1.152 116 S HN 0.163 nan 8.310 nan 0.000 0.653 117 L N 3.520 124.743 121.223 -0.000 0.000 2.513 117 L HA 0.313 4.654 4.340 0.002 0.000 0.272 117 L C -0.790 176.068 176.870 -0.021 0.000 1.187 117 L CA 0.674 55.508 54.840 -0.011 0.000 0.895 117 L CB 0.354 42.397 42.059 -0.026 0.000 1.147 117 L HN 0.015 nan 8.230 nan 0.000 0.483 118 V N 4.819 124.718 119.914 -0.025 0.000 2.623 118 V HA 0.477 4.598 4.120 0.002 0.000 0.304 118 V C -0.602 175.427 176.094 -0.109 0.000 1.054 118 V CA -0.648 61.624 62.300 -0.046 0.000 0.882 118 V CB 1.735 33.540 31.823 -0.030 0.000 1.002 118 V HN 0.912 nan 8.190 nan 0.000 0.424 119 c N 3.939 122.472 118.600 -0.111 0.000 2.707 119 c HA 0.813 5.384 4.570 0.002 0.000 0.313 119 c C -0.342 173.645 174.090 -0.172 0.000 1.209 119 c CA -0.772 55.448 56.329 -0.181 0.000 1.635 119 c CB 1.939 44.460 42.510 0.017 0.000 2.206 119 c HN 0.911 nan 8.230 nan 0.000 0.485 120 Q N -0.143 119.341 119.800 -0.527 0.000 2.456 120 Q HA 0.521 4.862 4.340 0.002 0.000 0.284 120 Q C -1.445 174.083 176.000 -0.786 0.000 1.061 120 Q CA -0.455 55.003 55.803 -0.574 0.000 0.799 120 Q CB 2.419 30.837 28.738 -0.532 0.000 1.445 120 Q HN 0.817 nan 8.270 nan 0.000 0.411 121 C N 2.917 121.704 119.300 -0.855 0.000 2.293 121 C HA 0.600 5.061 4.460 0.002 0.000 0.323 121 C C -0.793 174.075 174.990 -0.203 0.000 1.240 121 C CA -0.374 58.230 59.018 -0.689 0.000 1.497 121 C CB -0.918 26.262 27.740 -0.932 0.000 2.171 121 C HN 0.633 nan 8.230 nan 0.000 0.465 122 L N 7.125 128.304 121.223 -0.073 0.000 2.309 122 L HA 0.776 5.117 4.340 0.002 0.000 0.282 122 L C 0.095 177.164 176.870 0.331 0.000 1.036 122 L CA -0.433 54.457 54.840 0.083 0.000 0.806 122 L CB 1.495 43.429 42.059 -0.208 0.000 1.220 122 L HN 0.605 nan 8.230 nan 0.000 0.429 123 V N -0.020 120.233 119.914 0.564 0.000 2.914 123 V HA 0.545 4.666 4.120 0.002 0.000 0.314 123 V C 0.742 177.204 176.094 0.614 0.000 1.084 123 V CA -0.975 61.690 62.300 0.609 0.000 0.963 123 V CB 2.277 34.309 31.823 0.349 0.000 1.025 123 V HN 0.653 nan 8.190 nan 0.000 0.432 124 R N 1.181 121.851 120.500 0.284 0.000 2.075 124 R HA 0.047 4.388 4.340 0.002 0.000 0.232 124 R C 1.116 177.547 176.300 0.218 0.000 1.126 124 R CA 1.651 57.732 56.100 -0.031 0.000 0.963 124 R CB -0.512 29.672 30.300 -0.193 0.000 0.858 124 R HN 1.009 nan 8.270 nan 0.000 0.435 125 T N -0.712 113.945 114.554 0.172 0.000 2.925 125 T HA 0.375 4.726 4.350 0.002 0.000 0.285 125 T C -2.440 172.103 174.700 -0.261 0.000 1.021 125 T CA -2.078 60.045 62.100 0.039 0.000 1.042 125 T CB 2.724 71.589 68.868 -0.005 0.000 1.037 125 T HN -0.041 nan 8.240 nan 0.000 0.481 126 P HA 0.298 nan 4.420 nan 0.000 0.228 126 P C -0.519 176.594 177.300 -0.311 0.000 1.748 126 P CA -0.110 62.525 63.100 -0.775 0.000 0.909 126 P CB -0.182 30.997 31.700 -0.869 0.000 1.882 127 E N -0.590 119.507 120.200 -0.172 0.000 2.281 127 E HA 0.401 4.752 4.350 0.002 0.000 0.262 127 E C -0.589 175.993 176.600 -0.030 0.000 0.933 127 E CA -1.320 55.033 56.400 -0.078 0.000 0.809 127 E CB 2.266 31.941 29.700 -0.042 0.000 1.242 127 E HN -0.158 nan 8.360 nan 0.000 0.418 128 V N 2.351 122.259 119.914 -0.011 0.000 2.322 128 V HA 0.046 4.167 4.120 0.002 0.000 0.258 128 V C -0.350 175.756 176.094 0.020 0.000 1.074 128 V CA -0.279 62.029 62.300 0.013 0.000 0.909 128 V CB 0.537 32.367 31.823 0.011 0.000 1.090 128 V HN 0.543 nan 8.190 nan 0.000 0.486 129 D N 3.786 124.207 120.400 0.035 0.000 2.339 129 D HA 0.105 4.746 4.640 0.002 0.000 0.241 129 D C 0.771 177.082 176.300 0.020 0.000 1.183 129 D CA -0.134 53.887 54.000 0.036 0.000 0.859 129 D CB 1.399 42.239 40.800 0.065 0.000 1.067 129 D HN 0.470 nan 8.370 nan 0.000 0.484 130 D N 2.714 123.121 120.400 0.011 0.000 2.144 130 D HA -0.164 4.477 4.640 0.002 0.000 0.200 130 D C 1.469 177.760 176.300 -0.015 0.000 0.978 130 D CA 0.656 54.658 54.000 0.003 0.000 0.833 130 D CB 0.278 41.080 40.800 0.003 0.000 0.961 130 D HN 0.669 nan 8.370 nan 0.000 0.470 131 E N 0.989 121.175 120.200 -0.023 0.000 2.085 131 E HA -0.187 4.164 4.350 0.002 0.000 0.194 131 E C 1.974 178.488 176.600 -0.144 0.000 0.994 131 E CA 1.071 57.437 56.400 -0.057 0.000 0.801 131 E CB 0.069 29.750 29.700 -0.031 0.000 0.743 131 E HN 0.130 nan 8.360 nan 0.000 0.453 132 A N 1.185 123.909 122.820 -0.160 0.000 1.877 132 A HA -0.131 4.190 4.320 0.002 0.000 0.216 132 A C 2.243 179.749 177.584 -0.130 0.000 1.186 132 A CA 1.173 53.034 52.037 -0.294 0.000 0.620 132 A CB -0.686 18.239 19.000 -0.124 0.000 0.822 132 A HN 0.316 nan 8.150 nan 0.000 0.443 133 L N -0.707 120.504 121.223 -0.020 0.000 2.191 133 L HA -0.203 4.138 4.340 0.002 0.000 0.212 133 L C 2.519 179.427 176.870 0.063 0.000 1.103 133 L CA 1.403 56.290 54.840 0.079 0.000 0.769 133 L CB -0.529 41.571 42.059 0.069 0.000 0.908 133 L HN 0.489 nan 8.230 nan 0.000 0.438 134 E N 0.288 120.484 120.200 -0.007 0.000 2.028 134 E HA -0.207 4.144 4.350 0.002 0.000 0.191 134 E C 2.194 178.778 176.600 -0.027 0.000 0.988 134 E CA 1.093 57.480 56.400 -0.021 0.000 0.799 134 E CB 0.036 29.715 29.700 -0.036 0.000 0.755 134 E HN 0.373 nan 8.360 nan 0.000 0.447 135 K N 0.083 120.445 120.400 -0.064 0.000 2.103 135 K HA -0.161 4.160 4.320 0.002 0.000 0.207 135 K C 1.970 178.591 176.600 0.034 0.000 1.048 135 K CA 1.019 57.270 56.287 -0.059 0.000 0.930 135 K CB -0.190 32.199 32.500 -0.185 0.000 0.716 135 K HN 0.061 nan 8.250 nan 0.000 0.444 136 F N 2.602 122.482 119.950 -0.117 0.000 2.113 136 F HA -0.188 4.340 4.527 0.001 0.000 0.297 136 F C 1.575 177.335 175.800 -0.067 0.000 1.103 136 F CA 1.503 59.455 58.000 -0.079 0.000 1.248 136 F CB -0.257 38.703 39.000 -0.067 0.000 0.999 136 F HN -0.002 nan 8.300 nan 0.000 0.475 137 D N 0.277 120.605 120.400 -0.119 0.000 2.117 137 D HA -0.138 4.503 4.640 0.002 0.000 0.198 137 D C 2.234 178.429 176.300 -0.176 0.000 0.982 137 D CA 1.192 55.058 54.000 -0.224 0.000 0.828 137 D CB -0.239 40.494 40.800 -0.112 0.000 0.967 137 D HN 0.312 nan 8.370 nan 0.000 0.464 138 K N 0.685 121.025 120.400 -0.100 0.000 2.032 138 K HA -0.074 4.247 4.320 0.002 0.000 0.209 138 K C 2.095 178.643 176.600 -0.087 0.000 1.048 138 K CA 1.328 57.570 56.287 -0.075 0.000 0.927 138 K CB -0.132 32.342 32.500 -0.043 0.000 0.712 138 K HN 0.016 nan 8.250 nan 0.000 0.441 139 A N 0.587 123.358 122.820 -0.082 0.000 2.070 139 A HA -0.107 4.214 4.320 0.002 0.000 0.220 139 A C 1.898 179.399 177.584 -0.138 0.000 1.159 139 A CA 1.151 53.144 52.037 -0.073 0.000 0.656 139 A CB -0.232 18.759 19.000 -0.016 0.000 0.800 139 A HN 0.123 nan 8.150 nan 0.000 0.453 140 L N -0.053 121.027 121.223 -0.239 0.000 2.341 140 L HA -0.026 4.315 4.340 0.002 0.000 0.214 140 L C 2.422 179.169 176.870 -0.206 0.000 1.115 140 L CA 1.863 56.526 54.840 -0.295 0.000 0.820 140 L CB -0.314 41.444 42.059 -0.503 0.000 0.944 140 L HN 0.611 nan 8.230 nan 0.000 0.452 141 K N -0.817 119.488 120.400 -0.158 0.000 2.209 141 K HA -0.045 4.276 4.320 0.002 0.000 0.204 141 K C 1.736 178.277 176.600 -0.098 0.000 1.048 141 K CA 1.367 57.582 56.287 -0.119 0.000 0.940 141 K CB -0.438 32.008 32.500 -0.090 0.000 0.729 141 K HN 0.144 nan 8.250 nan 0.000 0.451 142 A N 1.355 124.121 122.820 -0.090 0.000 2.206 142 A HA 0.191 4.512 4.320 0.002 0.000 0.211 142 A C 0.799 178.336 177.584 -0.078 0.000 1.158 142 A CA 0.144 52.139 52.037 -0.070 0.000 0.761 142 A CB -0.293 18.675 19.000 -0.054 0.000 0.801 142 A HN 0.221 nan 8.150 nan 0.000 0.473 143 L N -0.328 120.832 121.223 -0.106 0.000 2.334 143 L HA 0.371 4.712 4.340 0.002 0.000 0.272 143 L C -2.020 174.759 176.870 -0.152 0.000 1.020 143 L CA -2.200 52.571 54.840 -0.114 0.000 0.812 143 L CB 1.292 43.278 42.059 -0.121 0.000 1.264 143 L HN -0.046 nan 8.230 nan 0.000 0.439 144 P HA 0.112 nan 4.420 nan 0.000 0.218 144 P C -0.692 176.329 177.300 -0.464 0.000 1.793 144 P CA -0.159 62.782 63.100 -0.264 0.000 0.941 144 P CB 0.122 31.726 31.700 -0.159 0.000 1.919 145 M N 1.105 120.473 119.600 -0.386 0.000 2.233 145 M HA 0.139 4.620 4.480 0.002 0.000 0.350 145 M C 1.095 177.110 176.300 -0.476 0.000 1.176 145 M CA 0.195 55.283 55.300 -0.353 0.000 1.150 145 M CB -0.068 32.396 32.600 -0.227 0.000 1.530 145 M HN 0.208 nan 8.290 nan 0.000 0.459 146 H N 1.791 120.836 119.070 -0.042 0.000 3.058 146 H HA 0.499 5.056 4.556 0.001 0.000 0.266 146 H C -0.460 174.849 175.328 -0.032 0.000 1.135 146 H CA 0.080 56.107 56.048 -0.035 0.000 1.174 146 H CB 1.423 31.169 29.762 -0.026 0.000 1.581 146 H HN 0.571 nan 8.280 nan 0.000 0.553 147 I N 0.549 121.143 120.570 0.040 0.000 2.722 147 I HA 0.337 4.508 4.170 0.002 0.000 0.292 147 I C -1.373 174.741 176.117 -0.006 0.000 1.267 147 I CA -0.737 60.576 61.300 0.021 0.000 1.036 147 I CB 2.414 40.431 38.000 0.029 0.000 1.281 147 I HN -0.125 nan 8.210 nan 0.000 0.423 148 R N 8.114 128.607 120.500 -0.012 0.000 2.502 148 R HA 0.577 4.918 4.340 0.002 0.000 0.298 148 R C -2.208 174.076 176.300 -0.026 0.000 1.018 148 R CA -0.586 55.510 56.100 -0.007 0.000 0.899 148 R CB 1.558 31.844 30.300 -0.023 0.000 1.181 148 R HN 0.653 nan 8.270 nan 0.000 0.444 149 L N 1.958 123.164 121.223 -0.029 0.000 2.325 149 L HA 0.516 4.857 4.340 0.002 0.000 0.278 149 L C 0.024 176.762 176.870 -0.221 0.000 1.023 149 L CA -0.644 54.095 54.840 -0.168 0.000 0.811 149 L CB 2.027 43.978 42.059 -0.180 0.000 1.249 149 L HN 0.521 nan 8.230 nan 0.000 0.431 150 S N 1.789 117.251 115.700 -0.395 0.000 2.547 150 S HA 0.739 5.210 4.470 0.002 0.000 0.281 150 S C -1.103 173.209 174.600 -0.480 0.000 1.118 150 S CA -0.464 57.577 58.200 -0.266 0.000 0.947 150 S CB 0.812 63.960 63.200 -0.087 0.000 1.053 150 S HN 0.297 nan 8.310 nan 0.000 0.482 151 F N 3.220 123.235 119.950 0.108 0.000 2.507 151 F HA 0.515 5.044 4.527 0.002 0.000 0.327 151 F C 0.610 176.427 175.800 0.028 0.000 1.068 151 F CA -0.912 57.146 58.000 0.098 0.000 0.965 151 F CB 1.421 40.539 39.000 0.198 0.000 1.192 151 F HN 0.701 nan 8.300 nan 0.000 0.476 152 N N 1.037 119.836 118.700 0.166 0.000 2.482 152 N HA 0.476 5.217 4.740 0.002 0.000 0.279 152 N C -2.564 172.952 175.510 0.010 0.000 1.182 152 N CA -1.997 51.089 53.050 0.061 0.000 0.969 152 N CB 0.775 39.280 38.487 0.030 0.000 1.201 152 N HN 0.095 nan 8.380 nan 0.000 0.523 153 P HA -0.208 nan 4.420 nan 0.000 0.217 153 P C 0.924 178.167 177.300 -0.096 0.000 1.162 153 P CA 2.221 65.268 63.100 -0.089 0.000 0.901 153 P CB -0.101 31.555 31.700 -0.073 0.000 0.793 154 T N -0.536 113.984 114.554 -0.057 0.000 2.665 154 T HA -0.249 4.102 4.350 0.002 0.000 0.268 154 T C 1.822 176.482 174.700 -0.066 0.000 1.035 154 T CA 1.609 63.679 62.100 -0.049 0.000 1.151 154 T CB -0.806 68.048 68.868 -0.023 0.000 0.862 154 T HN 0.358 nan 8.240 nan 0.000 0.438 155 Q N 0.262 120.025 119.800 -0.062 0.000 2.119 155 Q HA 0.082 4.423 4.340 0.002 0.000 0.201 155 Q C 2.428 178.216 176.000 -0.353 0.000 0.972 155 Q CA 0.871 56.612 55.803 -0.104 0.000 0.847 155 Q CB -0.364 28.401 28.738 0.045 0.000 0.903 155 Q HN 0.475 nan 8.270 nan 0.000 0.433 156 L N 0.804 121.806 121.223 -0.367 0.000 2.127 156 L HA -0.180 4.161 4.340 0.002 0.000 0.211 156 L C 1.935 178.701 176.870 -0.173 0.000 1.089 156 L CA 0.841 55.410 54.840 -0.451 0.000 0.757 156 L CB -0.259 41.621 42.059 -0.298 0.000 0.899 156 L HN 0.220 nan 8.230 nan 0.000 0.434 157 E N -0.255 119.876 120.200 -0.116 0.000 2.489 157 E HA 0.035 4.386 4.350 0.002 0.000 0.193 157 E C 0.222 176.818 176.600 -0.006 0.000 1.057 157 E CA 0.282 56.679 56.400 -0.005 0.000 0.866 157 E CB 0.274 29.960 29.700 -0.023 0.000 0.916 157 E HN 0.444 nan 8.360 nan 0.000 0.500 158 E N 1.258 121.426 120.200 -0.053 0.000 2.242 158 E HA 0.176 4.527 4.350 0.002 0.000 0.275 158 E C 0.257 176.858 176.600 0.002 0.000 1.002 158 E CA -0.479 55.910 56.400 -0.019 0.000 0.841 158 E CB 1.032 30.718 29.700 -0.023 0.000 1.109 158 E HN 0.007 nan 8.360 nan 0.000 0.394 159 Q N 0.188 120.003 119.800 0.026 0.000 2.300 159 Q HA 0.017 4.358 4.340 0.002 0.000 0.280 159 Q C 0.204 176.206 176.000 0.003 0.000 1.033 159 Q CA 0.193 56.016 55.803 0.033 0.000 0.903 159 Q CB 0.395 29.165 28.738 0.053 0.000 1.195 159 Q HN 0.700 nan 8.270 nan 0.000 0.386 160 c N 2.574 121.095 118.600 -0.132 0.000 4.326 160 c HA -0.177 4.394 4.570 0.002 0.000 0.284 160 c C 0.065 173.773 174.090 -0.637 0.000 1.419 160 c CA 0.575 56.612 56.329 -0.486 0.000 1.920 160 c CB -2.724 39.826 42.510 0.066 0.000 1.306 160 c HN 1.049 nan 8.230 nan 0.000 0.786 161 H N -2.239 116.476 119.070 -0.593 0.000 2.677 161 H HA -0.116 4.441 4.556 0.002 0.000 0.321 161 H C 0.535 175.754 175.328 -0.182 0.000 1.171 161 H CA 1.634 57.444 56.048 -0.396 0.000 1.139 161 H CB -1.751 27.626 29.762 -0.642 0.000 1.515 161 H HN 0.913 nan 8.280 nan 0.000 0.423 162 I N 0.000 120.557 120.570 -0.021 0.000 2.984 162 I HA 0.000 4.171 4.170 0.002 0.000 0.288 162 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 162 I CB 0.000 38.003 38.000 0.005 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494