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 2q4f_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAAAALRDQL TALLSSMFSQ GLVDEQFQQL QMLQDXXXTP GFVSEVVTLF DATA SEQUENCE CDDADRIINE IATLLEQPVV NFDKVDAYVH QLKGSSASVG AQKVKFTCMQ DATA SEQUENCE FRQFCQDKSR DGCLMALAVV RNDFYDLRNK FQTMLQLEQQ IQA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.605 174.600 0.008 0.000 1.055 1 S CA 0.000 58.204 58.200 0.007 0.000 1.107 1 S CB 0.000 63.204 63.200 0.007 0.000 0.593 2 A N 0.425 123.250 122.820 0.009 0.000 1.791 2 A HA 0.885 5.204 4.320 -0.002 0.000 0.177 2 A C 2.016 179.607 177.584 0.012 0.000 1.851 2 A CA 1.188 53.231 52.037 0.010 0.000 1.130 2 A CB -1.341 17.665 19.000 0.009 0.000 0.958 2 A HN 1.360 nan 8.150 nan 0.000 0.637 3 A N 0.547 123.373 122.820 0.011 0.000 1.849 3 A HA 0.066 4.385 4.320 -0.002 0.000 0.217 3 A C 2.486 180.079 177.584 0.014 0.000 1.202 3 A CA 3.213 55.258 52.037 0.013 0.000 0.629 3 A CB -1.455 17.553 19.000 0.012 0.000 0.834 3 A HN 1.548 nan 8.150 nan 0.000 0.447 4 A N -0.382 122.445 122.820 0.012 0.000 1.971 4 A HA -0.039 4.280 4.320 -0.002 0.000 0.222 4 A C 2.502 180.095 177.584 0.014 0.000 1.182 4 A CA 2.841 54.885 52.037 0.012 0.000 0.649 4 A CB -1.162 17.844 19.000 0.010 0.000 0.818 4 A HN 1.353 nan 8.150 nan 0.000 0.458 5 A N -0.774 122.054 122.820 0.013 0.000 1.972 5 A HA 0.011 4.330 4.320 -0.002 0.000 0.219 5 A C 2.172 179.766 177.584 0.017 0.000 1.169 5 A CA 1.503 53.548 52.037 0.014 0.000 0.635 5 A CB -0.481 18.527 19.000 0.012 0.000 0.810 5 A HN 0.504 nan 8.150 nan 0.000 0.446 6 L N -1.498 119.736 121.223 0.018 0.000 2.044 6 L HA -0.097 4.242 4.340 -0.002 0.000 0.205 6 L C 2.809 179.695 176.870 0.026 0.000 1.075 6 L CA 1.236 56.090 54.840 0.022 0.000 0.747 6 L CB -0.447 41.625 42.059 0.022 0.000 0.903 6 L HN 0.288 nan 8.230 nan 0.000 0.435 7 R N -0.048 120.467 120.500 0.024 0.000 2.105 7 R HA -0.176 4.163 4.340 -0.002 0.000 0.239 7 R C 1.859 178.176 176.300 0.028 0.000 1.135 7 R CA 1.511 57.627 56.100 0.027 0.000 0.967 7 R CB -0.273 30.040 30.300 0.023 0.000 0.861 7 R HN 0.321 nan 8.270 nan 0.000 0.442 8 D N 0.140 120.554 120.400 0.023 0.000 2.144 8 D HA -0.134 4.505 4.640 -0.002 0.000 0.200 8 D C 1.897 178.213 176.300 0.026 0.000 0.978 8 D CA 1.145 55.158 54.000 0.022 0.000 0.833 8 D CB 0.020 40.831 40.800 0.018 0.000 0.961 8 D HN 0.271 nan 8.370 nan 0.000 0.470 9 Q N -0.337 119.479 119.800 0.027 0.000 2.016 9 Q HA -0.089 4.250 4.340 -0.002 0.000 0.200 9 Q C 2.216 178.239 176.000 0.039 0.000 0.978 9 Q CA 0.592 56.413 55.803 0.029 0.000 0.833 9 Q CB -0.135 28.619 28.738 0.027 0.000 0.895 9 Q HN 0.192 nan 8.270 nan 0.000 0.427 10 L N 0.463 121.712 121.223 0.043 0.000 2.012 10 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 10 L C 2.156 179.067 176.870 0.068 0.000 1.073 10 L CA 1.975 56.850 54.840 0.059 0.000 0.748 10 L CB -0.773 41.321 42.059 0.059 0.000 0.891 10 L HN 0.120 nan 8.230 nan 0.000 0.431 11 T N -0.191 114.396 114.554 0.055 0.000 2.746 11 T HA -0.131 4.218 4.350 -0.002 0.000 0.267 11 T C 1.876 176.608 174.700 0.054 0.000 1.039 11 T CA 1.294 63.426 62.100 0.055 0.000 1.142 11 T CB -0.457 68.433 68.868 0.037 0.000 0.866 11 T HN 0.572 nan 8.240 nan 0.000 0.444 12 A N 2.121 124.967 122.820 0.044 0.000 1.858 12 A HA -0.007 4.312 4.320 -0.002 0.000 0.216 12 A C 2.256 179.867 177.584 0.046 0.000 1.190 12 A CA 1.120 53.180 52.037 0.039 0.000 0.617 12 A CB -0.939 18.079 19.000 0.030 0.000 0.827 12 A HN 0.398 nan 8.150 nan 0.000 0.443 13 L N 0.403 121.654 121.223 0.048 0.000 1.971 13 L HA -0.202 4.137 4.340 -0.002 0.000 0.215 13 L C 2.406 179.314 176.870 0.062 0.000 1.072 13 L CA 2.414 57.282 54.840 0.047 0.000 0.758 13 L CB -1.446 40.645 42.059 0.052 0.000 0.889 13 L HN 0.490 nan 8.230 nan 0.000 0.433 14 L N -0.419 120.863 121.223 0.098 0.000 2.051 14 L HA -0.269 4.070 4.340 -0.002 0.000 0.214 14 L C 2.657 179.626 176.870 0.164 0.000 1.076 14 L CA 1.692 56.624 54.840 0.153 0.000 0.758 14 L CB -0.985 41.199 42.059 0.209 0.000 0.890 14 L HN 0.274 nan 8.230 nan 0.000 0.433 15 S N -0.639 115.130 115.700 0.115 0.000 2.419 15 S HA -0.183 4.286 4.470 -0.002 0.000 0.233 15 S C 2.187 176.852 174.600 0.108 0.000 1.016 15 S CA 1.277 59.541 58.200 0.108 0.000 0.974 15 S CB -0.219 63.018 63.200 0.062 0.000 0.786 15 S HN 0.672 nan 8.310 nan 0.000 0.492 16 S N 1.997 117.738 115.700 0.069 0.000 2.363 16 S HA -0.201 4.268 4.470 -0.002 0.000 0.218 16 S C 1.888 176.498 174.600 0.017 0.000 1.035 16 S CA 1.620 59.839 58.200 0.031 0.000 1.043 16 S CB -0.820 62.382 63.200 0.004 0.000 0.986 16 S HN 0.485 nan 8.310 nan 0.000 0.423 17 M N 0.172 119.755 119.600 -0.029 0.000 2.622 17 M HA -0.242 4.237 4.480 -0.002 0.000 0.257 17 M C 2.173 178.373 176.300 -0.166 0.000 1.047 17 M CA 2.558 57.761 55.300 -0.161 0.000 1.054 17 M CB -1.062 31.380 32.600 -0.264 0.000 1.295 17 M HN 0.389 nan 8.290 nan 0.000 0.462 18 F N 0.352 120.254 119.950 -0.079 0.000 2.186 18 F HA -0.137 4.389 4.527 -0.001 0.000 0.299 18 F C 2.940 178.726 175.800 -0.023 0.000 1.090 18 F CA 1.630 59.609 58.000 -0.036 0.000 1.307 18 F CB -0.835 38.170 39.000 0.009 0.000 1.019 18 F HN 0.273 nan 8.300 nan 0.000 0.489 19 S N -0.797 114.989 115.700 0.143 0.000 2.474 19 S HA -0.167 4.302 4.470 -0.002 0.000 0.235 19 S C 1.451 176.066 174.600 0.025 0.000 0.997 19 S CA 0.777 59.024 58.200 0.078 0.000 0.949 19 S CB -0.507 62.730 63.200 0.060 0.000 0.766 19 S HN 0.528 nan 8.310 nan 0.000 0.517 20 Q N 0.401 120.193 119.800 -0.014 0.000 2.247 20 Q HA 0.344 4.683 4.340 -0.002 0.000 0.204 20 Q C 1.197 177.158 176.000 -0.065 0.000 0.872 20 Q CA 0.170 55.948 55.803 -0.041 0.000 0.951 20 Q CB 0.368 29.070 28.738 -0.058 0.000 1.099 20 Q HN 0.721 nan 8.270 nan 0.000 0.501 21 G N 1.027 109.780 108.800 -0.079 0.000 2.168 21 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.263 21 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.263 21 G C 0.742 175.538 174.900 -0.173 0.000 0.977 21 G CA 0.429 45.471 45.100 -0.098 0.000 0.659 21 G HN 0.388 nan 8.290 nan 0.000 0.533 22 L N -0.467 120.610 121.223 -0.244 0.000 2.141 22 L HA 0.157 4.496 4.340 -0.002 0.000 0.209 22 L C 1.602 178.221 176.870 -0.417 0.000 1.094 22 L CA 1.682 56.343 54.840 -0.299 0.000 0.763 22 L CB -0.411 41.447 42.059 -0.335 0.000 0.908 22 L HN 0.512 nan 8.230 nan 0.000 0.437 23 V N -3.744 115.794 119.914 -0.628 0.000 3.040 23 V HA 0.616 4.735 4.120 -0.002 0.000 0.312 23 V C -1.127 174.404 176.094 -0.937 0.000 1.115 23 V CA -1.073 60.767 62.300 -0.766 0.000 0.998 23 V CB 2.035 33.265 31.823 -0.989 0.000 1.042 23 V HN 0.134 nan 8.190 nan 0.000 0.433 24 D N 0.489 120.615 120.400 -0.457 0.000 2.712 24 D HA 0.328 4.967 4.640 -0.002 0.000 0.252 24 D C 0.830 177.352 176.300 0.370 0.000 1.123 24 D CA 0.079 54.048 54.000 -0.052 0.000 1.109 24 D CB 0.759 41.577 40.800 0.029 0.000 1.313 24 D HN 0.703 nan 8.370 nan 0.000 0.629 25 E N -0.715 119.705 120.200 0.368 0.000 2.273 25 E HA -0.282 4.067 4.350 -0.002 0.000 0.198 25 E C 1.528 178.263 176.600 0.225 0.000 1.002 25 E CA 1.446 58.028 56.400 0.304 0.000 0.828 25 E CB -0.360 29.446 29.700 0.176 0.000 0.747 25 E HN 0.302 nan 8.360 nan 0.000 0.491 26 Q N -0.233 119.673 119.800 0.177 0.000 2.119 26 Q HA -0.085 4.253 4.340 -0.002 0.000 0.201 26 Q C 1.967 178.059 176.000 0.153 0.000 0.972 26 Q CA 1.125 56.996 55.803 0.114 0.000 0.847 26 Q CB -0.461 28.308 28.738 0.051 0.000 0.903 26 Q HN 0.467 nan 8.270 nan 0.000 0.433 27 F N 2.667 122.692 119.950 0.126 0.000 2.134 27 F HA -0.199 4.327 4.527 -0.001 0.000 0.299 27 F C 2.522 178.453 175.800 0.218 0.000 1.097 27 F CA 1.597 59.696 58.000 0.164 0.000 1.264 27 F CB -0.169 38.946 39.000 0.191 0.000 1.001 27 F HN 0.082 nan 8.300 nan 0.000 0.479 28 Q N 0.834 120.822 119.800 0.313 0.000 2.077 28 Q HA -0.297 4.042 4.340 -0.002 0.000 0.206 28 Q C 2.023 178.004 176.000 -0.031 0.000 0.989 28 Q CA 2.433 58.282 55.803 0.076 0.000 0.853 28 Q CB -0.682 28.105 28.738 0.082 0.000 0.907 28 Q HN 0.628 nan 8.270 nan 0.000 0.418 29 Q N 0.150 119.957 119.800 0.012 0.000 2.135 29 Q HA -0.118 4.221 4.340 -0.002 0.000 0.204 29 Q C 2.441 178.432 176.000 -0.015 0.000 0.981 29 Q CA 1.479 57.283 55.803 0.001 0.000 0.856 29 Q CB -0.131 28.623 28.738 0.026 0.000 0.902 29 Q HN 0.412 nan 8.270 nan 0.000 0.425 30 L N 0.441 121.624 121.223 -0.068 0.000 2.046 30 L HA -0.257 4.082 4.340 -0.002 0.000 0.208 30 L C 2.459 179.303 176.870 -0.043 0.000 1.077 30 L CA 1.429 56.247 54.840 -0.038 0.000 0.747 30 L CB -0.434 41.469 42.059 -0.260 0.000 0.896 30 L HN 0.326 nan 8.230 nan 0.000 0.432 31 Q N -0.719 118.957 119.800 -0.206 0.000 2.084 31 Q HA -0.208 4.131 4.340 -0.002 0.000 0.202 31 Q C 2.356 178.327 176.000 -0.048 0.000 0.978 31 Q CA 1.443 57.163 55.803 -0.138 0.000 0.844 31 Q CB -0.138 28.497 28.738 -0.171 0.000 0.898 31 Q HN 0.486 nan 8.270 nan 0.000 0.426 32 M N 0.049 119.621 119.600 -0.047 0.000 2.065 32 M HA -0.195 4.284 4.480 -0.002 0.000 0.259 32 M C 2.133 178.413 176.300 -0.033 0.000 1.069 32 M CA 1.263 56.543 55.300 -0.033 0.000 1.110 32 M CB -0.822 31.762 32.600 -0.026 0.000 1.328 32 M HN 0.222 nan 8.290 nan 0.000 0.405 33 L N 0.640 121.854 121.223 -0.016 0.000 1.971 33 L HA -0.247 4.092 4.340 -0.002 0.000 0.215 33 L C 2.691 179.471 176.870 -0.150 0.000 1.072 33 L CA 2.036 56.826 54.840 -0.084 0.000 0.758 33 L CB -1.515 40.539 42.059 -0.008 0.000 0.889 33 L HN 0.441 nan 8.230 nan 0.000 0.433 34 Q N -0.988 118.818 119.800 0.010 0.000 2.217 34 Q HA -0.174 4.165 4.340 -0.002 0.000 0.209 34 Q C 0.254 176.230 176.000 -0.040 0.000 0.988 34 Q CA 1.389 57.211 55.803 0.031 0.000 0.878 34 Q CB 0.132 28.959 28.738 0.149 0.000 0.909 34 Q HN 0.509 nan 8.270 nan 0.000 0.424 40 P HA 0.129 nan 4.420 nan 0.000 0.225 40 P C 1.175 178.517 177.300 0.071 0.000 1.148 40 P CA 0.794 63.923 63.100 0.050 0.000 0.779 40 P CB -0.134 31.584 31.700 0.029 0.000 0.780 41 G N -1.586 107.267 108.800 0.088 0.000 3.453 41 G HA2 -0.003 3.956 3.960 -0.002 0.000 0.263 41 G HA3 -0.003 3.956 3.960 -0.002 0.000 0.263 41 G C 0.780 175.744 174.900 0.107 0.000 1.060 41 G CA -0.329 44.815 45.100 0.074 0.000 0.793 41 G HN 0.057 nan 8.290 nan 0.000 0.532 42 F N 1.580 121.517 119.950 -0.023 0.000 2.043 42 F HA -0.207 4.319 4.527 -0.001 0.000 0.297 42 F C 2.429 178.206 175.800 -0.038 0.000 1.121 42 F CA 1.956 59.938 58.000 -0.030 0.000 1.199 42 F CB -0.358 38.620 39.000 -0.036 0.000 0.968 42 F HN 0.014 nan 8.300 nan 0.000 0.478 43 V N -0.201 119.636 119.914 -0.129 0.000 2.332 43 V HA -0.332 3.787 4.120 -0.002 0.000 0.248 43 V C 2.518 178.477 176.094 -0.224 0.000 1.055 43 V CA 2.172 64.303 62.300 -0.282 0.000 1.038 43 V CB -1.117 30.638 31.823 -0.113 0.000 0.651 43 V HN 0.422 nan 8.190 nan 0.000 0.450 44 S N -0.680 114.953 115.700 -0.111 0.000 2.383 44 S HA -0.189 4.279 4.470 -0.002 0.000 0.229 44 S C 1.966 176.482 174.600 -0.139 0.000 1.030 44 S CA 1.283 59.426 58.200 -0.095 0.000 1.002 44 S CB -0.278 62.900 63.200 -0.037 0.000 0.829 44 S HN 0.601 nan 8.310 nan 0.000 0.467 45 E N 0.812 120.924 120.200 -0.147 0.000 2.107 45 E HA -0.017 4.332 4.350 -0.002 0.000 0.191 45 E C 2.296 178.782 176.600 -0.190 0.000 0.982 45 E CA 0.568 56.889 56.400 -0.132 0.000 0.809 45 E CB -0.548 29.108 29.700 -0.073 0.000 0.756 45 E HN 0.324 nan 8.360 nan 0.000 0.459 46 V N 1.023 120.731 119.914 -0.343 0.000 2.343 46 V HA -0.200 3.919 4.120 -0.002 0.000 0.247 46 V C 2.506 178.474 176.094 -0.211 0.000 1.051 46 V CA 1.265 63.361 62.300 -0.340 0.000 1.036 46 V CB -0.387 31.077 31.823 -0.598 0.000 0.654 46 V HN 0.065 nan 8.190 nan 0.000 0.451 47 V N -0.333 119.410 119.914 -0.285 0.000 2.453 47 V HA -0.218 3.901 4.120 -0.002 0.000 0.247 47 V C 2.537 178.445 176.094 -0.311 0.000 1.048 47 V CA 2.403 64.427 62.300 -0.459 0.000 1.049 47 V CB -0.737 30.647 31.823 -0.732 0.000 0.672 47 V HN 0.622 nan 8.190 nan 0.000 0.457 48 T N 0.711 115.146 114.554 -0.197 0.000 2.746 48 T HA -0.181 4.168 4.350 -0.002 0.000 0.267 48 T C 1.865 176.535 174.700 -0.051 0.000 1.039 48 T CA 1.830 63.865 62.100 -0.107 0.000 1.142 48 T CB -0.303 68.521 68.868 -0.074 0.000 0.866 48 T HN 0.307 nan 8.240 nan 0.000 0.444 49 L N 0.915 122.116 121.223 -0.037 0.000 2.005 49 L HA 0.102 4.441 4.340 -0.002 0.000 0.207 49 L C 2.038 178.938 176.870 0.051 0.000 1.072 49 L CA 1.635 56.477 54.840 0.003 0.000 0.744 49 L CB -1.352 40.709 42.059 0.003 0.000 0.895 49 L HN 0.238 nan 8.230 nan 0.000 0.433 50 F N 0.051 119.963 119.950 -0.064 0.000 2.091 50 F HA -0.320 4.206 4.527 -0.002 0.000 0.299 50 F C 2.684 178.537 175.800 0.089 0.000 1.103 50 F CA 1.855 59.860 58.000 0.008 0.000 1.228 50 F CB -1.192 37.823 39.000 0.026 0.000 0.984 50 F HN 0.345 nan 8.300 nan 0.000 0.477 51 C N 1.040 120.351 119.300 0.018 0.000 2.367 51 C HA -0.281 4.178 4.460 -0.002 0.000 0.276 51 C C 2.698 177.690 174.990 0.003 0.000 1.195 51 C CA 2.198 61.256 59.018 0.066 0.000 1.756 51 C CB -1.388 26.387 27.740 0.058 0.000 2.046 51 C HN 0.615 nan 8.230 nan 0.000 0.453 52 D N -0.127 120.256 120.400 -0.030 0.000 2.077 52 D HA -0.112 4.527 4.640 -0.002 0.000 0.196 52 D C 1.970 178.200 176.300 -0.118 0.000 0.986 52 D CA 1.562 55.534 54.000 -0.047 0.000 0.829 52 D CB -0.887 39.900 40.800 -0.022 0.000 0.983 52 D HN 0.631 nan 8.370 nan 0.000 0.453 53 D N 0.517 120.848 120.400 -0.116 0.000 2.218 53 D HA -0.106 4.533 4.640 -0.002 0.000 0.204 53 D C 1.791 177.954 176.300 -0.228 0.000 0.976 53 D CA 0.969 54.898 54.000 -0.118 0.000 0.853 53 D CB 0.235 41.010 40.800 -0.041 0.000 0.939 53 D HN 0.089 nan 8.370 nan 0.000 0.481 54 A N 0.988 123.554 122.820 -0.423 0.000 1.855 54 A HA -0.190 4.128 4.320 -0.002 0.000 0.215 54 A C 2.036 179.194 177.584 -0.711 0.000 1.191 54 A CA 1.923 53.559 52.037 -0.669 0.000 0.613 54 A CB -0.742 17.551 19.000 -1.178 0.000 0.829 54 A HN 0.348 nan 8.150 nan 0.000 0.442 55 D N -0.873 119.098 120.400 -0.716 0.000 2.178 55 D HA -0.178 4.461 4.640 -0.002 0.000 0.202 55 D C 2.032 178.148 176.300 -0.308 0.000 0.974 55 D CA 1.266 54.919 54.000 -0.578 0.000 0.841 55 D CB -0.184 40.452 40.800 -0.274 0.000 0.953 55 D HN 0.427 nan 8.370 nan 0.000 0.478 56 R N 0.107 120.463 120.500 -0.239 0.000 2.091 56 R HA -0.113 4.226 4.340 -0.002 0.000 0.238 56 R C 2.254 178.420 176.300 -0.223 0.000 1.136 56 R CA 1.462 57.456 56.100 -0.176 0.000 0.959 56 R CB -0.318 29.909 30.300 -0.122 0.000 0.856 56 R HN 0.314 nan 8.270 nan 0.000 0.437 57 I N 0.439 120.869 120.570 -0.234 0.000 2.252 57 I HA -0.261 3.908 4.170 -0.002 0.000 0.245 57 I C 2.249 178.187 176.117 -0.299 0.000 1.102 57 I CA 1.066 62.220 61.300 -0.244 0.000 1.385 57 I CB -0.178 37.760 38.000 -0.104 0.000 1.064 57 I HN 0.198 nan 8.210 nan 0.000 0.414 58 I N 1.136 121.539 120.570 -0.278 0.000 2.208 58 I HA -0.324 3.845 4.170 -0.002 0.000 0.245 58 I C 2.209 178.216 176.117 -0.184 0.000 1.097 58 I CA 1.380 62.550 61.300 -0.215 0.000 1.363 58 I CB -0.521 37.333 38.000 -0.243 0.000 1.051 58 I HN 0.338 nan 8.210 nan 0.000 0.413 59 N N 0.521 119.104 118.700 -0.194 0.000 2.142 59 N HA -0.168 4.571 4.740 -0.002 0.000 0.186 59 N C 1.728 177.107 175.510 -0.219 0.000 1.023 59 N CA 1.132 54.087 53.050 -0.159 0.000 0.852 59 N CB -0.390 38.019 38.487 -0.129 0.000 0.998 59 N HN 0.383 nan 8.380 nan 0.000 0.424 60 E N 1.012 121.005 120.200 -0.345 0.000 2.110 60 E HA -0.074 4.275 4.350 -0.002 0.000 0.193 60 E C 2.185 178.496 176.600 -0.481 0.000 0.988 60 E CA 0.508 56.599 56.400 -0.515 0.000 0.804 60 E CB -0.177 28.923 29.700 -1.000 0.000 0.745 60 E HN 0.432 nan 8.360 nan 0.000 0.458 61 I N 0.941 121.259 120.570 -0.420 0.000 2.252 61 I HA -0.223 3.946 4.170 -0.002 0.000 0.245 61 I C 2.515 178.554 176.117 -0.130 0.000 1.102 61 I CA 0.916 62.074 61.300 -0.236 0.000 1.385 61 I CB -0.298 37.598 38.000 -0.173 0.000 1.064 61 I HN -0.012 nan 8.210 nan 0.000 0.414 62 A N 0.278 123.031 122.820 -0.111 0.000 1.933 62 A HA -0.204 4.115 4.320 -0.002 0.000 0.218 62 A C 2.377 179.913 177.584 -0.080 0.000 1.175 62 A CA 2.409 54.408 52.037 -0.063 0.000 0.628 62 A CB -1.030 17.940 19.000 -0.049 0.000 0.814 62 A HN 0.374 nan 8.150 nan 0.000 0.444 63 T N 0.410 114.896 114.554 -0.113 0.000 2.777 63 T HA -0.054 4.295 4.350 -0.002 0.000 0.266 63 T C 1.781 176.423 174.700 -0.095 0.000 1.040 63 T CA 1.418 63.459 62.100 -0.099 0.000 1.141 63 T CB -0.361 68.441 68.868 -0.110 0.000 0.868 63 T HN 0.388 nan 8.240 nan 0.000 0.444 64 L N 0.486 121.639 121.223 -0.116 0.000 2.083 64 L HA 0.003 4.342 4.340 -0.002 0.000 0.209 64 L C 2.239 179.022 176.870 -0.145 0.000 1.083 64 L CA 1.072 55.843 54.840 -0.115 0.000 0.752 64 L CB -0.539 41.456 42.059 -0.108 0.000 0.899 64 L HN 0.250 nan 8.230 nan 0.000 0.433 65 L N -0.725 120.424 121.223 -0.123 0.000 2.478 65 L HA -0.090 4.249 4.340 -0.002 0.000 0.223 65 L C 1.796 178.622 176.870 -0.073 0.000 1.140 65 L CA 0.604 55.376 54.840 -0.114 0.000 0.842 65 L CB -0.244 41.787 42.059 -0.046 0.000 0.953 65 L HN 0.279 nan 8.230 nan 0.000 0.452 66 E N -0.903 119.259 120.200 -0.064 0.000 2.479 66 E HA 0.015 4.364 4.350 -0.002 0.000 0.193 66 E C 0.252 176.827 176.600 -0.041 0.000 1.049 66 E CA -0.184 56.190 56.400 -0.043 0.000 0.870 66 E CB 0.425 30.101 29.700 -0.039 0.000 0.944 66 E HN 0.356 nan 8.360 nan 0.000 0.492 67 Q N 0.280 120.047 119.800 -0.054 0.000 2.340 67 Q HA 0.086 4.425 4.340 -0.002 0.000 0.249 67 Q C -1.726 174.260 176.000 -0.023 0.000 0.957 67 Q CA -1.616 54.163 55.803 -0.040 0.000 0.882 67 Q CB 0.340 29.049 28.738 -0.049 0.000 1.235 67 Q HN -0.054 nan 8.270 nan 0.000 0.439 68 P HA -0.141 nan 4.420 nan 0.000 0.216 68 P C -0.080 177.230 177.300 0.016 0.000 1.153 68 P CA 1.115 64.218 63.100 0.004 0.000 0.858 68 P CB 0.323 32.027 31.700 0.005 0.000 0.789 69 V N 0.016 119.938 119.914 0.012 0.000 2.384 69 V HA 0.176 4.295 4.120 -0.002 0.000 0.287 69 V C 0.023 176.115 176.094 -0.002 0.000 1.020 69 V CA -0.840 61.480 62.300 0.033 0.000 0.850 69 V CB 2.098 33.944 31.823 0.038 0.000 0.987 69 V HN -0.303 nan 8.190 nan 0.000 0.436 70 V N 4.230 124.140 119.914 -0.008 0.000 2.498 70 V HA 0.268 4.387 4.120 -0.002 0.000 0.279 70 V C 0.526 176.510 176.094 -0.183 0.000 1.048 70 V CA -0.519 61.640 62.300 -0.236 0.000 0.967 70 V CB 1.546 32.956 31.823 -0.688 0.000 0.988 70 V HN 0.883 nan 8.190 nan 0.000 0.473 71 N N 3.987 122.577 118.700 -0.184 0.000 2.719 71 N HA 0.211 4.950 4.740 -0.002 0.000 0.243 71 N C 0.471 175.926 175.510 -0.093 0.000 1.104 71 N CA -0.197 52.824 53.050 -0.049 0.000 0.981 71 N CB -0.025 38.451 38.487 -0.019 0.000 1.290 71 N HN 0.515 nan 8.380 nan 0.000 0.513 72 F N 0.502 120.488 119.950 0.060 0.000 2.451 72 F HA -0.050 4.476 4.527 -0.002 0.000 0.299 72 F C 1.833 177.669 175.800 0.060 0.000 1.101 72 F CA 0.554 58.601 58.000 0.078 0.000 1.436 72 F CB 0.241 39.294 39.000 0.089 0.000 1.074 72 F HN 0.385 nan 8.300 nan 0.000 0.553 73 D N 0.327 120.834 120.400 0.178 0.000 2.117 73 D HA -0.202 4.437 4.640 -0.002 0.000 0.197 73 D C 2.096 178.420 176.300 0.040 0.000 0.987 73 D CA 1.229 55.286 54.000 0.095 0.000 0.829 73 D CB -0.221 40.616 40.800 0.062 0.000 0.961 73 D HN 0.299 nan 8.370 nan 0.000 0.460 74 K N 0.885 121.302 120.400 0.029 0.000 2.167 74 K HA -0.046 4.273 4.320 -0.002 0.000 0.203 74 K C 2.117 178.759 176.600 0.070 0.000 1.052 74 K CA 0.294 56.586 56.287 0.009 0.000 0.956 74 K CB 0.242 32.772 32.500 0.050 0.000 0.735 74 K HN -0.121 nan 8.250 nan 0.000 0.451 75 V N 1.651 121.600 119.914 0.058 0.000 2.295 75 V HA -0.243 3.876 4.120 -0.002 0.000 0.246 75 V C 2.038 178.131 176.094 -0.001 0.000 1.049 75 V CA 2.119 64.442 62.300 0.038 0.000 1.024 75 V CB -0.508 31.316 31.823 0.001 0.000 0.648 75 V HN 0.440 nan 8.190 nan 0.000 0.447 76 D N 0.286 120.720 120.400 0.056 0.000 2.104 76 D HA -0.164 4.475 4.640 -0.002 0.000 0.194 76 D C 2.183 178.486 176.300 0.004 0.000 0.994 76 D CA 1.753 55.784 54.000 0.051 0.000 0.830 76 D CB -0.122 40.733 40.800 0.092 0.000 0.959 76 D HN 0.375 nan 8.370 nan 0.000 0.452 77 A N -0.563 122.231 122.820 -0.044 0.000 1.877 77 A HA -0.206 4.113 4.320 -0.002 0.000 0.216 77 A C 2.231 179.735 177.584 -0.133 0.000 1.186 77 A CA 1.331 53.298 52.037 -0.116 0.000 0.620 77 A CB -1.178 17.688 19.000 -0.225 0.000 0.822 77 A HN 0.332 nan 8.150 nan 0.000 0.443 78 Y N -0.299 119.961 120.300 -0.066 0.000 2.224 78 Y HA -0.140 4.409 4.550 -0.001 0.000 0.289 78 Y C 2.632 178.450 175.900 -0.137 0.000 1.146 78 Y CA 1.331 59.371 58.100 -0.099 0.000 1.182 78 Y CB -0.543 37.836 38.460 -0.135 0.000 0.983 78 Y HN 0.095 nan 8.280 nan 0.000 0.524 79 V N -0.343 119.529 119.914 -0.071 0.000 2.407 79 V HA -0.316 3.803 4.120 -0.002 0.000 0.248 79 V C 2.424 178.500 176.094 -0.031 0.000 1.055 79 V CA 2.304 64.493 62.300 -0.185 0.000 1.049 79 V CB -0.698 30.855 31.823 -0.450 0.000 0.662 79 V HN 0.556 nan 8.190 nan 0.000 0.455 80 H N -0.059 118.973 119.070 -0.063 0.000 2.428 80 H HA -0.144 4.410 4.556 -0.002 0.000 0.296 80 H C 2.315 177.629 175.328 -0.023 0.000 1.062 80 H CA 1.929 57.959 56.048 -0.030 0.000 1.350 80 H CB 0.188 29.931 29.762 -0.032 0.000 1.403 80 H HN 0.524 nan 8.280 nan 0.000 0.533 81 Q N 0.209 120.019 119.800 0.017 0.000 2.119 81 Q HA -0.115 4.224 4.340 -0.002 0.000 0.201 81 Q C 2.410 178.395 176.000 -0.025 0.000 0.972 81 Q CA 1.131 56.928 55.803 -0.010 0.000 0.847 81 Q CB 0.056 28.809 28.738 0.025 0.000 0.903 81 Q HN 0.406 nan 8.270 nan 0.000 0.433 82 L N 1.250 122.467 121.223 -0.010 0.000 2.141 82 L HA -0.124 4.215 4.340 -0.002 0.000 0.209 82 L C 2.281 179.160 176.870 0.016 0.000 1.094 82 L CA 1.772 56.617 54.840 0.009 0.000 0.763 82 L CB -0.432 41.611 42.059 -0.027 0.000 0.908 82 L HN 0.078 nan 8.230 nan 0.000 0.437 83 K N -0.794 119.572 120.400 -0.057 0.000 2.057 83 K HA -0.121 4.198 4.320 -0.002 0.000 0.207 83 K C 1.945 178.470 176.600 -0.126 0.000 1.049 83 K CA 1.301 57.532 56.287 -0.093 0.000 0.931 83 K CB -0.485 31.933 32.500 -0.136 0.000 0.714 83 K HN 0.503 nan 8.250 nan 0.000 0.440 84 G N 0.513 109.208 108.800 -0.174 0.000 2.402 84 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.216 84 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.216 84 G C 1.552 176.429 174.900 -0.038 0.000 1.162 84 G CA 1.125 46.144 45.100 -0.135 0.000 0.777 84 G HN 0.499 nan 8.290 nan 0.000 0.539 85 S N 0.758 116.484 115.700 0.044 0.000 2.382 85 S HA -0.095 4.374 4.470 -0.002 0.000 0.228 85 S C 2.430 177.068 174.600 0.064 0.000 1.027 85 S CA 1.763 60.052 58.200 0.148 0.000 0.991 85 S CB -0.413 62.987 63.200 0.334 0.000 0.823 85 S HN 0.238 nan 8.310 nan 0.000 0.469 86 S N 2.556 118.310 115.700 0.090 0.000 2.355 86 S HA 0.127 4.595 4.470 -0.002 0.000 0.222 86 S C 2.403 176.894 174.600 -0.182 0.000 1.031 86 S CA 0.959 59.113 58.200 -0.076 0.000 0.993 86 S CB -0.915 62.305 63.200 0.034 0.000 0.859 86 S HN 0.778 nan 8.310 nan 0.000 0.453 87 A N 1.707 124.440 122.820 -0.145 0.000 1.883 87 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 87 A C 2.337 179.858 177.584 -0.106 0.000 1.186 87 A CA 2.051 54.001 52.037 -0.145 0.000 0.624 87 A CB -1.099 17.827 19.000 -0.123 0.000 0.822 87 A HN 0.446 nan 8.150 nan 0.000 0.444 88 S N -0.784 114.861 115.700 -0.092 0.000 2.400 88 S HA -0.132 4.337 4.470 -0.002 0.000 0.232 88 S C 1.771 176.320 174.600 -0.086 0.000 1.025 88 S CA 1.666 59.828 58.200 -0.063 0.000 0.993 88 S CB -0.450 62.727 63.200 -0.038 0.000 0.808 88 S HN 0.941 nan 8.310 nan 0.000 0.478 89 V N -2.295 117.506 119.914 -0.189 0.000 3.590 89 V HA 0.606 4.724 4.120 -0.002 0.000 0.265 89 V C 1.278 177.380 176.094 0.013 0.000 1.239 89 V CA 0.566 62.776 62.300 -0.151 0.000 1.117 89 V CB -0.515 31.056 31.823 -0.419 0.000 0.818 89 V HN 0.481 nan 8.190 nan 0.000 0.451 90 G N 0.246 108.999 108.800 -0.078 0.000 2.141 90 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.231 90 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.231 90 G C 0.352 175.142 174.900 -0.185 0.000 0.984 90 G CA 0.063 45.132 45.100 -0.051 0.000 0.660 90 G HN 1.703 nan 8.290 nan 0.000 0.525 91 A N 1.048 123.725 122.820 -0.239 0.000 2.805 91 A HA 0.575 4.894 4.320 -0.002 0.000 0.301 91 A C 1.546 179.016 177.584 -0.189 0.000 1.557 91 A CA 0.932 52.833 52.037 -0.228 0.000 1.254 91 A CB -0.091 18.830 19.000 -0.132 0.000 1.114 91 A HN 0.889 nan 8.150 nan 0.000 0.553 92 Q N 2.025 121.705 119.800 -0.200 0.000 2.170 92 Q HA -0.202 4.137 4.340 -0.002 0.000 0.203 92 Q C 1.128 177.008 176.000 -0.200 0.000 0.976 92 Q CA 1.771 57.423 55.803 -0.251 0.000 0.858 92 Q CB -0.264 28.423 28.738 -0.086 0.000 0.907 92 Q HN 0.741 nan 8.270 nan 0.000 0.433 93 K N 0.653 121.039 120.400 -0.025 0.000 2.062 93 K HA -0.030 4.289 4.320 -0.002 0.000 0.205 93 K C 2.160 178.799 176.600 0.065 0.000 1.051 93 K CA 1.231 57.573 56.287 0.091 0.000 0.941 93 K CB -0.038 32.499 32.500 0.062 0.000 0.719 93 K HN -0.004 nan 8.250 nan 0.000 0.440 94 V N 2.417 122.350 119.914 0.033 0.000 2.332 94 V HA -0.307 3.812 4.120 -0.002 0.000 0.248 94 V C 2.428 178.545 176.094 0.039 0.000 1.055 94 V CA 1.816 64.163 62.300 0.079 0.000 1.038 94 V CB -0.444 31.459 31.823 0.135 0.000 0.651 94 V HN 0.355 nan 8.190 nan 0.000 0.450 95 K N -0.476 119.871 120.400 -0.087 0.000 2.032 95 K HA -0.202 4.117 4.320 -0.002 0.000 0.209 95 K C 2.073 178.572 176.600 -0.169 0.000 1.048 95 K CA 2.055 58.217 56.287 -0.207 0.000 0.927 95 K CB -0.263 31.969 32.500 -0.447 0.000 0.712 95 K HN 0.393 nan 8.250 nan 0.000 0.441 96 F N 1.102 121.076 119.950 0.040 0.000 2.259 96 F HA -0.057 4.468 4.527 -0.002 0.000 0.298 96 F C 2.479 178.315 175.800 0.059 0.000 1.088 96 F CA 1.097 59.120 58.000 0.038 0.000 1.358 96 F CB -0.798 38.214 39.000 0.019 0.000 1.040 96 F HN 0.052 nan 8.300 nan 0.000 0.505 97 T N -1.308 113.382 114.554 0.227 0.000 2.821 97 T HA -0.184 4.165 4.350 -0.002 0.000 0.267 97 T C 2.192 177.040 174.700 0.247 0.000 1.046 97 T CA 1.482 63.700 62.100 0.196 0.000 1.139 97 T CB -0.901 68.072 68.868 0.176 0.000 0.871 97 T HN 0.327 nan 8.240 nan 0.000 0.454 98 C N 1.284 120.723 119.300 0.232 0.000 2.411 98 C HA 0.032 4.491 4.460 -0.002 0.000 0.279 98 C C 2.508 177.635 174.990 0.229 0.000 1.288 98 C CA 0.605 59.775 59.018 0.254 0.000 1.764 98 C CB -1.199 26.606 27.740 0.109 0.000 1.974 98 C HN 0.557 nan 8.230 nan 0.000 0.498 99 M N 0.171 119.884 119.600 0.187 0.000 2.722 99 M HA -0.090 4.389 4.480 -0.002 0.000 0.238 99 M C 1.982 178.360 176.300 0.129 0.000 1.098 99 M CA 0.881 56.281 55.300 0.167 0.000 1.062 99 M CB -0.318 32.408 32.600 0.210 0.000 1.573 99 M HN 0.516 nan 8.290 nan 0.000 0.531 100 Q N -1.121 118.761 119.800 0.136 0.000 2.322 100 Q HA 0.089 4.428 4.340 -0.002 0.000 0.250 100 Q C 1.447 177.429 176.000 -0.030 0.000 0.853 100 Q CA 0.107 55.907 55.803 -0.005 0.000 0.951 100 Q CB 0.311 29.020 28.738 -0.049 0.000 1.114 100 Q HN 0.347 nan 8.270 nan 0.000 0.523 101 F N 1.600 121.573 119.950 0.038 0.000 2.126 101 F HA -0.159 4.367 4.527 -0.001 0.000 0.299 101 F C 2.113 177.999 175.800 0.143 0.000 1.096 101 F CA 1.648 59.746 58.000 0.163 0.000 1.255 101 F CB 0.073 39.187 39.000 0.189 0.000 0.997 101 F HN 0.049 nan 8.300 nan 0.000 0.479 102 R N -0.498 120.184 120.500 0.304 0.000 2.113 102 R HA -0.284 4.055 4.340 -0.002 0.000 0.244 102 R C 2.111 178.491 176.300 0.133 0.000 1.142 102 R CA 1.831 58.048 56.100 0.196 0.000 0.953 102 R CB -0.853 29.521 30.300 0.124 0.000 0.860 102 R HN 0.260 nan 8.270 nan 0.000 0.438 103 Q N 0.433 120.245 119.800 0.021 0.000 2.045 103 Q HA -0.180 4.159 4.340 -0.002 0.000 0.206 103 Q C 1.785 177.780 176.000 -0.008 0.000 0.991 103 Q CA 1.918 57.671 55.803 -0.083 0.000 0.851 103 Q CB -0.281 28.295 28.738 -0.270 0.000 0.911 103 Q HN 0.222 nan 8.270 nan 0.000 0.418 104 F N -0.689 119.312 119.950 0.085 0.000 2.084 104 F HA -0.171 4.355 4.527 -0.001 0.000 0.296 104 F C 2.649 178.502 175.800 0.088 0.000 1.111 104 F CA 0.706 58.747 58.000 0.069 0.000 1.224 104 F CB -1.321 37.723 39.000 0.073 0.000 0.991 104 F HN 0.167 nan 8.300 nan 0.000 0.471 105 C N -0.167 119.408 119.300 0.458 0.000 2.385 105 C HA -0.271 4.188 4.460 -0.002 0.000 0.275 105 C C 2.904 177.947 174.990 0.088 0.000 1.207 105 C CA 1.666 60.931 59.018 0.412 0.000 1.760 105 C CB -1.336 26.667 27.740 0.438 0.000 2.051 105 C HN 0.567 nan 8.230 nan 0.000 0.467 106 Q N 0.163 120.017 119.800 0.091 0.000 2.226 106 Q HA -0.189 4.150 4.340 -0.002 0.000 0.204 106 Q C 0.833 176.808 176.000 -0.042 0.000 0.975 106 Q CA 1.751 57.565 55.803 0.019 0.000 0.866 106 Q CB -0.144 28.613 28.738 0.032 0.000 0.915 106 Q HN 0.586 nan 8.270 nan 0.000 0.440 107 D N 0.289 120.672 120.400 -0.030 0.000 2.339 107 D HA 0.059 4.698 4.640 -0.002 0.000 0.217 107 D C -0.465 175.719 176.300 -0.192 0.000 1.050 107 D CA 0.160 54.132 54.000 -0.047 0.000 0.856 107 D CB 0.151 40.991 40.800 0.067 0.000 0.922 107 D HN 0.130 nan 8.370 nan 0.000 0.518 108 K N 0.348 120.479 120.400 -0.449 0.000 3.730 108 K HA -0.199 4.120 4.320 -0.002 0.000 0.276 108 K C -0.760 175.445 176.600 -0.658 0.000 0.904 108 K CA 0.264 55.921 56.287 -1.051 0.000 0.741 108 K CB -1.182 30.916 32.500 -0.670 0.000 1.542 108 K HN 0.063 nan 8.250 nan 0.000 0.446 109 S N 0.408 115.883 115.700 -0.376 0.000 2.478 109 S HA 0.372 4.841 4.470 -0.002 0.000 0.312 109 S C 0.604 175.285 174.600 0.136 0.000 1.094 109 S CA -0.906 57.250 58.200 -0.073 0.000 1.081 109 S CB 1.582 64.755 63.200 -0.045 0.000 1.007 109 S HN 0.491 nan 8.310 nan 0.000 0.475 110 R N 2.792 123.390 120.500 0.162 0.000 2.310 110 R HA 0.103 4.442 4.340 -0.002 0.000 0.202 110 R C 0.020 176.327 176.300 0.013 0.000 0.933 110 R CA 0.717 56.937 56.100 0.199 0.000 1.054 110 R CB 0.092 30.500 30.300 0.179 0.000 0.985 110 R HN 0.641 nan 8.270 nan 0.000 0.489 111 D N -1.089 119.253 120.400 -0.097 0.000 2.394 111 D HA 0.035 4.674 4.640 -0.002 0.000 0.226 111 D C 1.592 177.643 176.300 -0.415 0.000 0.990 111 D CA 0.893 54.783 54.000 -0.183 0.000 0.902 111 D CB 0.030 40.749 40.800 -0.135 0.000 1.038 111 D HN 0.351 nan 8.370 nan 0.000 0.499 112 G N 0.673 109.030 108.800 -0.738 0.000 2.418 112 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.217 112 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.217 112 G C 1.847 175.912 174.900 -1.391 0.000 1.158 112 G CA 0.850 44.777 45.100 -1.955 0.000 0.771 112 G HN 0.284 nan 8.290 nan 0.000 0.545 113 C N -0.098 118.873 119.300 -0.550 0.000 2.446 113 C HA 0.168 4.627 4.460 -0.002 0.000 0.277 113 C C 2.877 177.806 174.990 -0.101 0.000 1.275 113 C CA 0.323 59.279 59.018 -0.105 0.000 1.727 113 C CB -0.988 26.959 27.740 0.345 0.000 2.010 113 C HN 0.424 nan 8.230 nan 0.000 0.486 114 L N -0.217 120.945 121.223 -0.101 0.000 2.027 114 L HA -0.147 4.192 4.340 -0.002 0.000 0.206 114 L C 2.650 179.463 176.870 -0.095 0.000 1.074 114 L CA 1.526 56.334 54.840 -0.054 0.000 0.745 114 L CB -0.375 41.659 42.059 -0.042 0.000 0.898 114 L HN 0.370 nan 8.230 nan 0.000 0.433 115 M N -1.348 118.145 119.600 -0.180 0.000 2.319 115 M HA -0.114 4.365 4.480 -0.002 0.000 0.265 115 M C 2.388 178.602 176.300 -0.144 0.000 1.068 115 M CA 1.235 56.453 55.300 -0.137 0.000 1.118 115 M CB -0.288 32.227 32.600 -0.142 0.000 1.395 115 M HN 0.308 nan 8.290 nan 0.000 0.435 116 A N 0.517 123.159 122.820 -0.296 0.000 1.883 116 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 116 A C 2.024 179.464 177.584 -0.239 0.000 1.186 116 A CA 1.468 53.265 52.037 -0.400 0.000 0.624 116 A CB -0.809 17.543 19.000 -1.079 0.000 0.822 116 A HN 0.427 nan 8.150 nan 0.000 0.444 117 L N -0.439 120.744 121.223 -0.066 0.000 2.131 117 L HA -0.037 4.302 4.340 -0.002 0.000 0.210 117 L C 2.687 179.641 176.870 0.140 0.000 1.092 117 L CA 1.790 56.775 54.840 0.242 0.000 0.759 117 L CB -0.632 41.597 42.059 0.284 0.000 0.903 117 L HN 0.368 nan 8.230 nan 0.000 0.435 118 A N -1.396 121.464 122.820 0.066 0.000 1.933 118 A HA -0.142 4.177 4.320 -0.002 0.000 0.218 118 A C 2.229 179.868 177.584 0.092 0.000 1.175 118 A CA 1.902 53.982 52.037 0.072 0.000 0.628 118 A CB -0.895 18.124 19.000 0.031 0.000 0.814 118 A HN 0.272 nan 8.150 nan 0.000 0.444 119 V N -0.574 119.386 119.914 0.075 0.000 2.379 119 V HA -0.190 3.929 4.120 -0.002 0.000 0.245 119 V C 2.534 178.706 176.094 0.131 0.000 1.044 119 V CA 1.713 64.067 62.300 0.090 0.000 1.036 119 V CB -0.726 31.141 31.823 0.074 0.000 0.664 119 V HN 0.355 nan 8.190 nan 0.000 0.453 120 V N 0.138 120.151 119.914 0.165 0.000 2.332 120 V HA -0.292 3.827 4.120 -0.002 0.000 0.248 120 V C 2.675 178.876 176.094 0.179 0.000 1.055 120 V CA 2.145 64.558 62.300 0.187 0.000 1.038 120 V CB -0.770 31.194 31.823 0.234 0.000 0.651 120 V HN 0.493 nan 8.190 nan 0.000 0.450 121 R N -0.033 120.586 120.500 0.199 0.000 2.080 121 R HA -0.170 4.169 4.340 -0.002 0.000 0.236 121 R C 2.257 178.750 176.300 0.320 0.000 1.137 121 R CA 1.737 58.021 56.100 0.307 0.000 0.943 121 R CB -0.674 29.803 30.300 0.295 0.000 0.846 121 R HN 0.521 nan 8.270 nan 0.000 0.431 122 N N 1.078 119.901 118.700 0.206 0.000 2.021 122 N HA -0.186 4.552 4.740 -0.002 0.000 0.198 122 N C 1.340 176.926 175.510 0.127 0.000 1.041 122 N CA 1.751 54.893 53.050 0.153 0.000 0.862 122 N CB -0.570 37.976 38.487 0.098 0.000 1.048 122 N HN 0.267 nan 8.380 nan 0.000 0.427 123 D N -0.321 120.146 120.400 0.111 0.000 2.144 123 D HA -0.116 4.522 4.640 -0.002 0.000 0.200 123 D C 1.820 178.145 176.300 0.041 0.000 0.978 123 D CA 0.411 54.450 54.000 0.065 0.000 0.833 123 D CB -0.431 40.415 40.800 0.078 0.000 0.961 123 D HN 0.220 nan 8.370 nan 0.000 0.470 124 F N 1.137 121.022 119.950 -0.108 0.000 2.102 124 F HA -0.230 4.296 4.527 -0.002 0.000 0.298 124 F C 2.010 177.583 175.800 -0.378 0.000 1.105 124 F CA 1.255 59.091 58.000 -0.273 0.000 1.239 124 F CB -0.564 38.167 39.000 -0.448 0.000 0.991 124 F HN -0.134 nan 8.300 nan 0.000 0.474 125 Y N 0.441 120.656 120.300 -0.142 0.000 2.373 125 Y HA -0.123 4.426 4.550 -0.001 0.000 0.293 125 Y C 2.244 178.008 175.900 -0.226 0.000 1.129 125 Y CA 1.398 59.337 58.100 -0.268 0.000 1.226 125 Y CB -0.958 37.457 38.460 -0.075 0.000 1.000 125 Y HN 0.083 nan 8.280 nan 0.000 0.549 126 D N -0.374 119.983 120.400 -0.072 0.000 2.097 126 D HA -0.151 4.488 4.640 -0.002 0.000 0.195 126 D C 2.068 178.237 176.300 -0.217 0.000 0.989 126 D CA 0.950 54.890 54.000 -0.100 0.000 0.827 126 D CB -0.295 40.457 40.800 -0.081 0.000 0.966 126 D HN 0.200 nan 8.370 nan 0.000 0.456 127 L N 0.551 121.574 121.223 -0.333 0.000 2.179 127 L HA 0.053 4.392 4.340 -0.002 0.000 0.208 127 L C 2.041 178.554 176.870 -0.595 0.000 1.096 127 L CA 1.399 55.911 54.840 -0.547 0.000 0.779 127 L CB -0.406 41.241 42.059 -0.686 0.000 0.922 127 L HN -0.133 nan 8.230 nan 0.000 0.443 128 R N -0.194 119.996 120.500 -0.516 0.000 2.105 128 R HA -0.218 4.121 4.340 -0.002 0.000 0.239 128 R C 2.229 178.480 176.300 -0.081 0.000 1.135 128 R CA 1.622 57.544 56.100 -0.296 0.000 0.967 128 R CB -0.544 29.383 30.300 -0.622 0.000 0.861 128 R HN 0.652 nan 8.270 nan 0.000 0.442 129 N N 0.589 119.220 118.700 -0.115 0.000 2.025 129 N HA -0.199 4.540 4.740 -0.002 0.000 0.194 129 N C 1.069 176.564 175.510 -0.024 0.000 1.044 129 N CA 1.522 54.547 53.050 -0.042 0.000 0.851 129 N CB -0.026 38.433 38.487 -0.048 0.000 1.036 129 N HN 0.124 nan 8.380 nan 0.000 0.422 130 K N 0.043 120.390 120.400 -0.089 0.000 2.280 130 K HA -0.082 4.237 4.320 -0.002 0.000 0.202 130 K C 1.940 178.577 176.600 0.063 0.000 1.047 130 K CA 0.476 56.724 56.287 -0.065 0.000 0.942 130 K CB -0.507 31.889 32.500 -0.174 0.000 0.739 130 K HN 0.258 nan 8.250 nan 0.000 0.457 131 F N 2.206 122.108 119.950 -0.080 0.000 2.060 131 F HA -0.123 4.403 4.527 -0.002 0.000 0.295 131 F C 2.527 178.319 175.800 -0.014 0.000 1.120 131 F CA 1.063 59.038 58.000 -0.042 0.000 1.205 131 F CB -0.792 38.186 39.000 -0.036 0.000 0.986 131 F HN 0.030 nan 8.300 nan 0.000 0.470 132 Q N -0.133 119.781 119.800 0.190 0.000 2.061 132 Q HA -0.167 4.172 4.340 -0.002 0.000 0.204 132 Q C 2.207 178.251 176.000 0.074 0.000 0.984 132 Q CA 2.259 58.120 55.803 0.096 0.000 0.846 132 Q CB -1.356 27.424 28.738 0.069 0.000 0.902 132 Q HN 0.349 nan 8.270 nan 0.000 0.421 133 T N 2.016 116.611 114.554 0.068 0.000 2.635 133 T HA -0.207 4.141 4.350 -0.002 0.000 0.267 133 T C 1.785 176.523 174.700 0.064 0.000 1.040 133 T CA 1.743 63.875 62.100 0.053 0.000 1.156 133 T CB -0.346 68.547 68.868 0.041 0.000 0.863 133 T HN 0.313 nan 8.240 nan 0.000 0.430 134 M N 0.558 120.212 119.600 0.091 0.000 2.082 134 M HA -0.129 4.350 4.480 -0.002 0.000 0.258 134 M C 2.120 178.469 176.300 0.081 0.000 1.069 134 M CA 1.772 57.135 55.300 0.105 0.000 1.102 134 M CB -0.435 32.265 32.600 0.166 0.000 1.336 134 M HN 0.251 nan 8.290 nan 0.000 0.404 135 L N 0.000 121.264 121.223 0.068 0.000 2.042 135 L HA -0.288 4.051 4.340 -0.002 0.000 0.210 135 L C 2.547 179.437 176.870 0.033 0.000 1.076 135 L CA 1.735 56.596 54.840 0.035 0.000 0.749 135 L CB -0.792 41.276 42.059 0.015 0.000 0.893 135 L HN 0.459 nan 8.230 nan 0.000 0.432 136 Q N -0.176 119.646 119.800 0.037 0.000 2.050 136 Q HA -0.204 4.135 4.340 -0.002 0.000 0.202 136 Q C 2.349 178.368 176.000 0.031 0.000 0.980 136 Q CA 1.388 57.209 55.803 0.031 0.000 0.840 136 Q CB -0.249 28.507 28.738 0.030 0.000 0.898 136 Q HN 0.486 nan 8.270 nan 0.000 0.424 137 L N 0.701 121.947 121.223 0.038 0.000 2.046 137 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 137 L C 2.397 179.290 176.870 0.038 0.000 1.077 137 L CA 0.908 55.771 54.840 0.038 0.000 0.747 137 L CB -0.397 41.689 42.059 0.046 0.000 0.896 137 L HN 0.216 nan 8.230 nan 0.000 0.432 138 E N -0.092 120.134 120.200 0.043 0.000 2.153 138 E HA -0.277 4.072 4.350 -0.002 0.000 0.194 138 E C 2.079 178.696 176.600 0.029 0.000 0.988 138 E CA 1.201 57.624 56.400 0.039 0.000 0.811 138 E CB -0.027 29.698 29.700 0.043 0.000 0.746 138 E HN 0.560 nan 8.360 nan 0.000 0.466 139 Q N 0.852 120.667 119.800 0.025 0.000 2.083 139 Q HA -0.149 4.190 4.340 -0.002 0.000 0.198 139 Q C 1.825 177.836 176.000 0.019 0.000 0.969 139 Q CA 1.138 56.953 55.803 0.020 0.000 0.838 139 Q CB 0.065 28.813 28.738 0.017 0.000 0.900 139 Q HN 0.224 nan 8.270 nan 0.000 0.436 140 Q N 0.119 119.931 119.800 0.021 0.000 2.561 140 Q HA -0.081 4.258 4.340 -0.002 0.000 0.217 140 Q C 1.716 177.727 176.000 0.018 0.000 0.980 140 Q CA 0.562 56.376 55.803 0.019 0.000 0.927 140 Q CB -0.037 28.712 28.738 0.019 0.000 0.980 140 Q HN 0.510 nan 8.270 nan 0.000 0.525 141 I N 0.270 120.852 120.570 0.020 0.000 2.423 141 I HA -0.226 3.943 4.170 -0.002 0.000 0.254 141 I C 0.896 177.023 176.117 0.016 0.000 1.151 141 I CA 1.051 62.363 61.300 0.020 0.000 1.421 141 I CB 0.169 38.182 38.000 0.022 0.000 1.079 141 I HN 0.157 nan 8.210 nan 0.000 0.431 142 Q N 0.632 120.441 119.800 0.015 0.000 3.230 142 Q HA 0.480 4.819 4.340 -0.002 0.000 0.303 142 Q C -0.575 175.432 176.000 0.012 0.000 0.884 142 Q CA -0.088 55.722 55.803 0.013 0.000 0.859 142 Q CB 1.466 30.211 28.738 0.013 0.000 1.432 142 Q HN 0.273 nan 8.270 nan 0.000 0.403 143 A N 0.000 122.827 122.820 0.012 0.000 2.254 143 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 143 A CA 0.000 52.044 52.037 0.011 0.000 0.836 143 A CB 0.000 19.007 19.000 0.012 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486