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 3npo_1_A DATA FIRST_RESID 1 DATA SEQUENCE LIVTQTMKGL DIQKVAGTWY SLAMAASDIS LLDAQSAPLR VYVEELKPTP DATA SEQUENCE EGDLEILLQK WENGEcAQKK IIAEKTKIPA VFKIDALNEN KVLVLDTDYK DATA SEQUENCE KYLLFcMENS AEPEQSLAcQ 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 0.000 176.874 176.870 0.007 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 0.007 0.000 0.961 2 I N -1.904 118.671 120.570 0.008 0.000 3.366 2 I HA 0.263 4.438 4.170 0.009 0.000 0.267 2 I C 0.828 176.946 176.117 0.001 0.000 1.149 2 I CA 0.498 61.800 61.300 0.003 0.000 1.436 2 I CB -0.128 37.874 38.000 0.004 0.000 1.379 2 I HN -0.228 nan 8.210 nan 0.000 0.460 3 V N 3.398 123.316 119.914 0.007 0.000 2.470 3 V HA 0.169 4.295 4.120 0.009 0.000 0.276 3 V C 0.907 177.008 176.094 0.012 0.000 1.040 3 V CA 0.379 62.684 62.300 0.008 0.000 1.008 3 V CB 0.323 32.157 31.823 0.020 0.000 0.990 3 V HN 0.548 nan 8.190 nan 0.000 0.477 4 T N 1.059 115.618 114.554 0.007 0.000 3.487 4 T HA 0.292 4.647 4.350 0.009 0.000 0.287 4 T C -0.172 174.534 174.700 0.011 0.000 1.004 4 T CA -0.403 61.702 62.100 0.008 0.000 0.977 4 T CB -0.066 68.804 68.868 0.003 0.000 1.180 4 T HN 0.628 nan 8.240 nan 0.000 0.490 5 Q N 1.980 121.790 119.800 0.017 0.000 2.320 5 Q HA 0.548 4.894 4.340 0.009 0.000 0.268 5 Q C -1.050 174.972 176.000 0.037 0.000 1.023 5 Q CA -0.457 55.361 55.803 0.024 0.000 0.744 5 Q CB 1.483 30.234 28.738 0.021 0.000 1.246 5 Q HN 0.569 nan 8.270 nan 0.000 0.462 6 T N 0.493 115.069 114.554 0.036 0.000 2.901 6 T HA 0.549 4.904 4.350 0.009 0.000 0.293 6 T C -0.323 174.402 174.700 0.042 0.000 1.084 6 T CA -0.993 61.134 62.100 0.044 0.000 1.008 6 T CB 1.315 70.206 68.868 0.037 0.000 1.170 6 T HN 0.618 nan 8.240 nan 0.000 0.509 7 M N 2.577 122.205 119.600 0.045 0.000 2.143 7 M HA 0.323 4.808 4.480 0.009 0.000 0.348 7 M C -0.152 176.174 176.300 0.043 0.000 1.375 7 M CA -0.092 55.229 55.300 0.036 0.000 1.124 7 M CB -0.012 32.598 32.600 0.017 0.000 1.669 7 M HN 0.434 nan 8.290 nan 0.000 0.469 8 K N 4.068 124.493 120.400 0.042 0.000 2.350 8 K HA 0.348 4.673 4.320 0.009 0.000 0.279 8 K C 0.839 177.477 176.600 0.063 0.000 1.027 8 K CA 0.700 57.014 56.287 0.045 0.000 0.969 8 K CB 0.265 32.789 32.500 0.040 0.000 0.954 8 K HN 1.063 nan 8.250 nan 0.000 0.474 9 G N 1.923 110.761 108.800 0.065 0.000 2.179 9 G HA2 -0.263 3.702 3.960 0.009 0.000 0.257 9 G HA3 -0.263 3.702 3.960 0.009 0.000 0.257 9 G C 0.001 174.980 174.900 0.130 0.000 1.010 9 G CA 0.116 45.266 45.100 0.083 0.000 0.736 9 G HN 0.537 nan 8.290 nan 0.000 0.513 10 L N 0.921 122.223 121.223 0.131 0.000 2.601 10 L HA 0.460 4.805 4.340 0.009 0.000 0.277 10 L C 0.170 177.166 176.870 0.211 0.000 1.219 10 L CA 0.034 54.993 54.840 0.197 0.000 0.915 10 L CB 0.811 42.964 42.059 0.155 0.000 1.160 10 L HN 0.206 nan 8.230 nan 0.000 0.494 11 D N 4.560 125.138 120.400 0.298 0.000 2.473 11 D HA 0.069 4.714 4.640 0.009 0.000 0.226 11 D C 0.960 177.379 176.300 0.198 0.000 1.089 11 D CA -0.305 53.782 54.000 0.146 0.000 0.883 11 D CB 0.523 41.303 40.800 -0.035 0.000 1.029 11 D HN 0.603 nan 8.370 nan 0.000 0.517 12 I N 2.913 123.596 120.570 0.187 0.000 2.850 12 I HA -0.181 3.994 4.170 0.009 0.000 0.266 12 I C 1.725 177.920 176.117 0.130 0.000 1.257 12 I CA 1.093 62.510 61.300 0.195 0.000 1.465 12 I CB 0.142 38.297 38.000 0.258 0.000 1.091 12 I HN 0.395 nan 8.210 nan 0.000 0.467 13 Q N 0.344 120.193 119.800 0.082 0.000 2.187 13 Q HA -0.071 4.274 4.340 0.009 0.000 0.199 13 Q C 1.952 177.976 176.000 0.040 0.000 0.957 13 Q CA 1.069 56.898 55.803 0.043 0.000 0.857 13 Q CB -0.155 28.589 28.738 0.010 0.000 0.929 13 Q HN 0.514 nan 8.270 nan 0.000 0.453 14 K N 0.641 121.055 120.400 0.024 0.000 2.432 14 K HA 0.006 4.332 4.320 0.009 0.000 0.196 14 K C 1.756 178.508 176.600 0.252 0.000 1.038 14 K CA 0.740 57.028 56.287 0.002 0.000 0.986 14 K CB 0.257 32.511 32.500 -0.410 0.000 0.782 14 K HN 0.136 nan 8.250 nan 0.000 0.485 15 V N -1.386 118.726 119.914 0.331 0.000 3.573 15 V HA 0.217 4.343 4.120 0.009 0.000 0.270 15 V C 0.886 177.216 176.094 0.393 0.000 1.221 15 V CA -0.190 62.379 62.300 0.448 0.000 1.163 15 V CB -0.907 31.095 31.823 0.298 0.000 0.847 15 V HN 0.063 nan 8.190 nan 0.000 0.468 16 A N 0.648 123.584 122.820 0.193 0.000 2.561 16 A HA 0.532 4.858 4.320 0.009 0.000 0.234 16 A C 1.134 178.750 177.584 0.053 0.000 1.055 16 A CA 1.125 53.228 52.037 0.111 0.000 0.756 16 A CB -0.898 18.129 19.000 0.045 0.000 0.986 16 A HN 2.139 nan 8.150 nan 0.000 0.505 17 G N 0.596 109.409 108.800 0.021 0.000 2.341 17 G HA2 0.159 4.124 3.960 0.009 0.000 0.196 17 G HA3 0.159 4.124 3.960 0.009 0.000 0.196 17 G C -0.150 174.663 174.900 -0.146 0.000 1.231 17 G CA -0.197 44.850 45.100 -0.089 0.000 1.155 17 G HN 1.298 nan 8.290 nan 0.000 0.529 18 T N 0.738 115.127 114.554 -0.275 0.000 2.869 18 T HA 0.559 4.915 4.350 0.009 0.000 0.295 18 T C -0.732 173.746 174.700 -0.369 0.000 0.987 18 T CA 0.736 62.702 62.100 -0.223 0.000 1.109 18 T CB 0.657 69.440 68.868 -0.143 0.000 0.932 18 T HN 0.499 nan 8.240 nan 0.000 0.518 19 W N 0.981 122.264 121.300 -0.028 0.000 3.083 19 W HA 0.559 5.224 4.660 0.009 0.000 0.333 19 W C -1.419 175.071 176.519 -0.050 0.000 1.217 19 W CA -1.103 56.279 57.345 0.061 0.000 1.170 19 W CB 1.493 30.991 29.460 0.063 0.000 1.437 19 W HN 0.556 nan 8.180 nan 0.000 0.557 20 Y N 0.823 121.346 120.300 0.371 0.000 2.350 20 Y HA 0.317 4.874 4.550 0.012 0.000 0.338 20 Y C 0.390 176.460 175.900 0.284 0.000 0.961 20 Y CA -1.014 57.250 58.100 0.272 0.000 1.100 20 Y CB 2.046 40.612 38.460 0.177 0.000 1.179 20 Y HN 0.138 nan 8.280 nan 0.000 0.454 21 S N 4.412 120.358 115.700 0.411 0.000 3.829 21 S HA -0.015 4.460 4.470 0.009 0.000 0.250 21 S C 1.221 176.082 174.600 0.435 0.000 1.263 21 S CA -0.323 58.078 58.200 0.336 0.000 0.955 21 S CB -0.258 63.076 63.200 0.224 0.000 1.611 21 S HN 0.657 nan 8.310 nan 0.000 0.483 22 L N 2.714 124.120 121.223 0.305 0.000 2.083 22 L HA 0.175 4.521 4.340 0.009 0.000 0.209 22 L C 0.748 177.797 176.870 0.298 0.000 1.083 22 L CA 1.514 56.523 54.840 0.282 0.000 0.752 22 L CB -0.348 41.793 42.059 0.138 0.000 0.899 22 L HN 0.561 nan 8.230 nan 0.000 0.433 23 A N -1.031 121.838 122.820 0.081 0.000 2.556 23 A HA 0.763 5.088 4.320 0.009 0.000 0.294 23 A C -1.068 176.466 177.584 -0.084 0.000 1.091 23 A CA -0.632 51.401 52.037 -0.005 0.000 0.704 23 A CB 1.288 20.220 19.000 -0.113 0.000 1.300 23 A HN 0.121 nan 8.150 nan 0.000 0.406 24 M N 0.545 120.205 119.600 0.100 0.000 2.501 24 M HA 0.716 5.201 4.480 0.009 0.000 0.293 24 M C -0.445 175.988 176.300 0.222 0.000 1.192 24 M CA -0.483 54.900 55.300 0.137 0.000 0.886 24 M CB 2.495 35.171 32.600 0.127 0.000 1.710 24 M HN 1.089 nan 8.290 nan 0.000 0.457 25 A N 1.634 124.586 122.820 0.220 0.000 2.539 25 A HA 1.052 5.377 4.320 0.009 0.000 0.296 25 A C -1.683 175.918 177.584 0.030 0.000 1.073 25 A CA -0.524 51.568 52.037 0.092 0.000 0.700 25 A CB 1.947 20.945 19.000 -0.002 0.000 1.296 25 A HN 1.098 nan 8.150 nan 0.000 0.405 26 A N -0.259 122.567 122.820 0.011 0.000 2.612 26 A HA 0.689 5.014 4.320 0.009 0.000 0.293 26 A C 0.660 178.267 177.584 0.038 0.000 1.075 26 A CA 0.317 52.364 52.037 0.017 0.000 0.680 26 A CB 0.492 19.506 19.000 0.023 0.000 1.279 26 A HN 2.013 nan 8.150 nan 0.000 0.411 27 S N -0.380 115.351 115.700 0.050 0.000 2.461 27 S HA 0.108 4.583 4.470 0.009 0.000 0.228 27 S C 0.236 174.914 174.600 0.130 0.000 1.005 27 S CA 1.385 59.650 58.200 0.107 0.000 0.942 27 S CB -0.115 63.128 63.200 0.071 0.000 0.776 27 S HN 0.823 nan 8.310 nan 0.000 0.514 28 D N -0.355 120.083 120.400 0.062 0.000 2.787 28 D HA 0.436 5.081 4.640 0.009 0.000 0.246 28 D C 0.733 177.051 176.300 0.029 0.000 1.150 28 D CA -0.797 53.215 54.000 0.019 0.000 0.864 28 D CB 1.067 41.865 40.800 -0.004 0.000 1.481 28 D HN 0.043 nan 8.370 nan 0.000 0.509 29 I N 1.878 122.462 120.570 0.024 0.000 2.194 29 I HA -0.295 3.880 4.170 0.009 0.000 0.246 29 I C 2.196 178.322 176.117 0.016 0.000 1.093 29 I CA 1.675 62.990 61.300 0.025 0.000 1.355 29 I CB -0.213 37.797 38.000 0.017 0.000 1.046 29 I HN 0.491 nan 8.210 nan 0.000 0.413 30 S N 0.780 116.484 115.700 0.008 0.000 2.500 30 S HA -0.074 4.402 4.470 0.009 0.000 0.239 30 S C 1.832 176.440 174.600 0.014 0.000 0.989 30 S CA 0.732 58.938 58.200 0.009 0.000 0.951 30 S CB -0.660 62.542 63.200 0.004 0.000 0.759 30 S HN 0.460 nan 8.310 nan 0.000 0.523 31 L N -0.270 120.962 121.223 0.015 0.000 2.313 31 L HA 0.247 4.592 4.340 0.009 0.000 0.214 31 L C 1.783 178.662 176.870 0.016 0.000 1.119 31 L CA 0.840 55.690 54.840 0.016 0.000 0.809 31 L CB -0.191 41.877 42.059 0.017 0.000 0.933 31 L HN 0.357 nan 8.230 nan 0.000 0.449 32 L N -2.248 118.987 121.223 0.020 0.000 3.217 32 L HA 0.115 4.460 4.340 0.009 0.000 0.288 32 L C 1.203 178.093 176.870 0.034 0.000 1.202 32 L CA -0.276 54.580 54.840 0.025 0.000 1.027 32 L CB 0.327 42.405 42.059 0.031 0.000 1.427 32 L HN -0.005 nan 8.230 nan 0.000 0.600 33 D N 2.089 122.504 120.400 0.026 0.000 2.321 33 D HA -0.160 4.486 4.640 0.009 0.000 0.194 33 D C 1.033 177.345 176.300 0.021 0.000 1.013 33 D CA 1.833 55.846 54.000 0.021 0.000 0.863 33 D CB 0.222 41.031 40.800 0.016 0.000 1.011 33 D HN 0.348 nan 8.370 nan 0.000 0.457 34 A N -0.819 122.012 122.820 0.019 0.000 2.288 34 A HA 0.335 4.660 4.320 0.009 0.000 0.328 34 A C 1.094 178.683 177.584 0.008 0.000 1.123 34 A CA -0.330 51.708 52.037 0.001 0.000 0.861 34 A CB 0.888 19.887 19.000 -0.001 0.000 1.272 34 A HN 0.163 nan 8.150 nan 0.000 0.490 35 Q N 0.218 119.976 119.800 -0.070 0.000 2.156 35 Q HA -0.228 4.117 4.340 0.009 0.000 0.211 35 Q C 1.883 177.941 176.000 0.097 0.000 0.995 35 Q CA 2.389 58.135 55.803 -0.095 0.000 0.877 35 Q CB -0.298 28.049 28.738 -0.652 0.000 0.920 35 Q HN 0.887 nan 8.270 nan 0.000 0.416 36 S N -0.577 115.185 115.700 0.104 0.000 2.575 36 S HA 0.391 4.866 4.470 0.009 0.000 0.215 36 S C 0.771 175.438 174.600 0.111 0.000 0.966 36 S CA -0.145 58.171 58.200 0.195 0.000 0.911 36 S CB 0.168 63.517 63.200 0.249 0.000 0.780 36 S HN 0.364 nan 8.310 nan 0.000 0.514 37 A N 3.351 126.213 122.820 0.070 0.000 2.613 37 A HA 0.253 4.578 4.320 0.009 0.000 0.230 37 A C -0.655 176.953 177.584 0.039 0.000 1.051 37 A CA -0.518 51.546 52.037 0.045 0.000 0.754 37 A CB -0.208 18.812 19.000 0.032 0.000 0.979 37 A HN 0.338 nan 8.150 nan 0.000 0.510 38 P HA -0.112 nan 4.420 nan 0.000 0.216 38 P C 0.812 178.118 177.300 0.011 0.000 1.150 38 P CA 0.967 64.082 63.100 0.024 0.000 0.837 38 P CB 0.096 31.809 31.700 0.022 0.000 0.786 39 L N -1.958 119.265 121.223 -0.000 0.000 2.728 39 L HA 0.229 4.575 4.340 0.009 0.000 0.238 39 L C 1.102 177.932 176.870 -0.067 0.000 1.143 39 L CA -0.143 54.688 54.840 -0.016 0.000 0.937 39 L CB -1.058 41.001 42.059 0.000 0.000 1.225 39 L HN -0.206 nan 8.230 nan 0.000 0.507 40 R N 1.072 121.520 120.500 -0.086 0.000 3.247 40 R HA 0.276 4.621 4.340 0.009 0.000 0.212 40 R C -0.724 175.309 176.300 -0.445 0.000 1.604 40 R CA -0.005 55.965 56.100 -0.218 0.000 1.279 40 R CB -0.315 29.929 30.300 -0.095 0.000 1.277 40 R HN 0.075 nan 8.270 nan 0.000 0.669 41 V N 0.422 120.056 119.914 -0.466 0.000 2.555 41 V HA 0.525 4.650 4.120 0.009 0.000 0.302 41 V C -1.077 174.683 176.094 -0.556 0.000 1.038 41 V CA -1.073 60.980 62.300 -0.412 0.000 0.887 41 V CB 1.382 33.133 31.823 -0.120 0.000 0.991 41 V HN 0.340 nan 8.190 nan 0.000 0.434 42 Y N 3.111 123.337 120.300 -0.123 0.000 2.402 42 Y HA 0.611 5.167 4.550 0.011 0.000 0.332 42 Y C 0.379 176.222 175.900 -0.095 0.000 0.960 42 Y CA -0.964 56.998 58.100 -0.229 0.000 1.228 42 Y CB 1.634 39.819 38.460 -0.458 0.000 1.120 42 Y HN 0.570 nan 8.280 nan 0.000 0.491 43 V N 4.468 124.433 119.914 0.085 0.000 2.655 43 V HA -0.011 4.115 4.120 0.009 0.000 0.300 43 V C 0.671 176.803 176.094 0.063 0.000 1.044 43 V CA 0.320 62.665 62.300 0.076 0.000 1.095 43 V CB 0.977 32.857 31.823 0.095 0.000 0.952 43 V HN 0.894 nan 8.190 nan 0.000 0.485 44 E N 3.035 123.252 120.200 0.027 0.000 2.175 44 E HA 0.200 4.556 4.350 0.009 0.000 0.195 44 E C 0.439 177.046 176.600 0.011 0.000 0.934 44 E CA 0.127 56.512 56.400 -0.025 0.000 0.870 44 E CB 0.958 30.639 29.700 -0.033 0.000 0.838 44 E HN 0.765 nan 8.360 nan 0.000 0.474 45 E N 0.630 120.863 120.200 0.054 0.000 2.354 45 E HA 0.283 4.638 4.350 0.009 0.000 0.283 45 E C -1.675 174.984 176.600 0.098 0.000 0.938 45 E CA -0.285 56.166 56.400 0.085 0.000 0.777 45 E CB 1.589 31.298 29.700 0.015 0.000 1.222 45 E HN -0.029 nan 8.360 nan 0.000 0.423 46 L N 4.300 125.637 121.223 0.191 0.000 2.275 46 L HA 0.473 4.818 4.340 0.009 0.000 0.288 46 L C -0.314 176.583 176.870 0.044 0.000 1.046 46 L CA -0.530 54.361 54.840 0.085 0.000 0.805 46 L CB 1.034 43.163 42.059 0.116 0.000 1.193 46 L HN 0.360 nan 8.230 nan 0.000 0.426 47 K N 4.726 125.115 120.400 -0.018 0.000 2.530 47 K HA 0.369 4.694 4.320 0.009 0.000 0.230 47 K C -2.683 173.895 176.600 -0.037 0.000 1.002 47 K CA -1.775 54.502 56.287 -0.017 0.000 1.014 47 K CB 1.393 33.883 32.500 -0.018 0.000 1.286 47 K HN 0.217 nan 8.250 nan 0.000 0.480 48 P HA -0.036 nan 4.420 nan 0.000 0.271 48 P C 0.160 177.461 177.300 0.003 0.000 1.220 48 P CA 0.052 63.141 63.100 -0.017 0.000 0.768 48 P CB 0.745 32.453 31.700 0.012 0.000 0.848 49 T N 0.813 115.373 114.554 0.010 0.000 2.849 49 T HA 0.292 4.647 4.350 0.009 0.000 0.284 49 T C -1.732 172.984 174.700 0.026 0.000 1.004 49 T CA -1.770 60.339 62.100 0.016 0.000 1.021 49 T CB 0.100 68.979 68.868 0.017 0.000 1.013 49 T HN 0.122 nan 8.240 nan 0.000 0.527 50 P HA -0.028 nan 4.420 nan 0.000 0.216 50 P C 0.887 178.203 177.300 0.026 0.000 1.150 50 P CA 0.959 64.071 63.100 0.020 0.000 0.837 50 P CB -0.030 31.677 31.700 0.013 0.000 0.786 51 E N -1.465 118.752 120.200 0.028 0.000 2.511 51 E HA 0.183 4.538 4.350 0.009 0.000 0.196 51 E C 1.410 178.040 176.600 0.051 0.000 1.066 51 E CA 0.796 57.216 56.400 0.032 0.000 0.871 51 E CB -0.840 28.876 29.700 0.027 0.000 0.863 51 E HN 0.213 nan 8.360 nan 0.000 0.520 52 G N 0.619 109.461 108.800 0.069 0.000 2.157 52 G HA2 -0.226 3.739 3.960 0.009 0.000 0.239 52 G HA3 -0.226 3.739 3.960 0.009 0.000 0.239 52 G C -0.205 174.819 174.900 0.206 0.000 0.982 52 G CA 0.011 45.182 45.100 0.117 0.000 0.650 52 G HN 0.215 nan 8.290 nan 0.000 0.527 53 D N -0.540 119.951 120.400 0.151 0.000 2.371 53 D HA 0.535 5.181 4.640 0.009 0.000 0.242 53 D C 0.264 176.595 176.300 0.052 0.000 1.218 53 D CA 0.029 54.132 54.000 0.171 0.000 0.945 53 D CB 1.456 42.312 40.800 0.094 0.000 1.137 53 D HN 0.250 nan 8.370 nan 0.000 0.464 54 L N 0.806 121.973 121.223 -0.093 0.000 2.372 54 L HA 0.242 4.588 4.340 0.009 0.000 0.273 54 L C -0.518 176.235 176.870 -0.196 0.000 0.989 54 L CA -0.368 54.305 54.840 -0.279 0.000 0.841 54 L CB 1.252 42.863 42.059 -0.747 0.000 1.225 54 L HN 0.205 nan 8.230 nan 0.000 0.414 55 E N 5.420 125.544 120.200 -0.127 0.000 2.301 55 E HA 0.485 4.841 4.350 0.009 0.000 0.275 55 E C -1.018 175.511 176.600 -0.118 0.000 1.030 55 E CA -0.406 55.936 56.400 -0.097 0.000 0.852 55 E CB 1.923 31.590 29.700 -0.054 0.000 1.060 55 E HN 0.488 nan 8.360 nan 0.000 0.401 56 I N 3.195 123.699 120.570 -0.110 0.000 2.439 56 I HA 0.211 4.387 4.170 0.009 0.000 0.285 56 I C -0.539 175.540 176.117 -0.065 0.000 1.021 56 I CA -0.485 60.747 61.300 -0.113 0.000 1.091 56 I CB 0.993 38.891 38.000 -0.172 0.000 1.242 56 I HN 0.248 nan 8.210 nan 0.000 0.439 57 L N 7.236 128.434 121.223 -0.040 0.000 2.290 57 L HA 0.562 4.907 4.340 0.009 0.000 0.284 57 L C -0.270 176.591 176.870 -0.014 0.000 1.078 57 L CA -0.537 54.288 54.840 -0.024 0.000 0.815 57 L CB 0.790 42.838 42.059 -0.018 0.000 1.162 57 L HN 0.477 nan 8.230 nan 0.000 0.435 58 L N 1.440 122.658 121.223 -0.007 0.000 2.409 58 L HA 0.611 4.956 4.340 0.009 0.000 0.255 58 L C -1.239 175.650 176.870 0.032 0.000 1.027 58 L CA -0.925 53.924 54.840 0.014 0.000 0.834 58 L CB 2.027 44.091 42.059 0.008 0.000 1.426 58 L HN 0.579 nan 8.230 nan 0.000 0.411 59 Q N 1.110 120.959 119.800 0.081 0.000 2.235 59 Q HA 0.627 4.972 4.340 0.009 0.000 0.256 59 Q C -0.944 175.180 176.000 0.207 0.000 0.951 59 Q CA -0.701 55.172 55.803 0.117 0.000 0.890 59 Q CB 2.206 31.007 28.738 0.104 0.000 1.279 59 Q HN 0.284 nan 8.270 nan 0.000 0.444 60 K N 1.427 121.923 120.400 0.160 0.000 2.513 60 K HA 0.206 4.532 4.320 0.009 0.000 0.251 60 K C -1.843 174.876 176.600 0.199 0.000 0.939 60 K CA -0.507 55.885 56.287 0.175 0.000 0.793 60 K CB 1.455 34.000 32.500 0.075 0.000 1.241 60 K HN 0.723 nan 8.250 nan 0.000 0.431 61 W N 6.150 127.526 121.300 0.127 0.000 2.585 61 W HA 0.100 4.761 4.660 0.002 0.000 0.337 61 W C 0.514 177.066 176.519 0.054 0.000 1.226 61 W CA 0.359 57.757 57.345 0.088 0.000 1.463 61 W CB 0.543 30.068 29.460 0.109 0.000 1.458 61 W HN 0.769 nan 8.180 nan 0.000 0.458 62 E N 2.821 122.935 120.200 -0.143 0.000 2.067 62 E HA -0.030 4.325 4.350 0.009 0.000 0.194 62 E C 0.206 176.782 176.600 -0.039 0.000 0.950 62 E CA 0.387 56.759 56.400 -0.047 0.000 0.872 62 E CB 0.244 29.904 29.700 -0.068 0.000 0.877 62 E HN 0.257 nan 8.360 nan 0.000 0.470 63 N N -0.252 118.361 118.700 -0.144 0.000 2.735 63 N HA 0.168 4.913 4.740 0.009 0.000 0.312 63 N C -0.283 175.181 175.510 -0.076 0.000 1.843 63 N CA 0.455 53.470 53.050 -0.058 0.000 0.945 63 N CB 1.296 39.756 38.487 -0.044 0.000 1.299 63 N HN 0.401 nan 8.380 nan 0.000 0.489 64 G N 1.418 110.205 108.800 -0.022 0.000 2.155 64 G HA2 -0.286 3.679 3.960 0.009 0.000 0.257 64 G HA3 -0.286 3.679 3.960 0.009 0.000 0.257 64 G C -0.085 174.590 174.900 -0.375 0.000 0.983 64 G CA 0.812 45.970 45.100 0.096 0.000 0.676 64 G HN 0.601 nan 8.290 nan 0.000 0.528 65 E N -1.678 118.003 120.200 -0.864 0.000 2.340 65 E HA 0.547 4.902 4.350 0.009 0.000 0.273 65 E C -0.204 175.677 176.600 -1.198 0.000 0.891 65 E CA -0.966 54.870 56.400 -0.941 0.000 0.757 65 E CB 1.260 30.703 29.700 -0.429 0.000 1.231 65 E HN 0.458 nan 8.360 nan 0.000 0.439 66 c N 3.117 121.148 118.600 -0.949 0.000 2.520 66 c HA 0.652 5.227 4.570 0.009 0.000 0.369 66 c C 0.411 174.357 174.090 -0.240 0.000 1.244 66 c CA -0.045 56.016 56.329 -0.448 0.000 1.677 66 c CB -1.915 40.502 42.510 -0.155 0.000 2.324 66 c HN 0.636 nan 8.230 nan 0.000 0.557 67 A N 5.236 127.955 122.820 -0.169 0.000 2.303 67 A HA 0.600 4.926 4.320 0.009 0.000 0.317 67 A C -0.394 177.163 177.584 -0.045 0.000 1.149 67 A CA -0.356 51.617 52.037 -0.108 0.000 0.822 67 A CB 0.621 19.560 19.000 -0.101 0.000 1.131 67 A HN 0.875 nan 8.150 nan 0.000 0.493 68 Q N 1.114 120.888 119.800 -0.044 0.000 2.296 68 Q HA 0.467 4.813 4.340 0.009 0.000 0.257 68 Q C -0.814 175.173 176.000 -0.021 0.000 0.942 68 Q CA 0.514 56.301 55.803 -0.026 0.000 0.939 68 Q CB 0.510 29.230 28.738 -0.031 0.000 1.198 68 Q HN 0.597 nan 8.270 nan 0.000 0.429 69 K N 3.008 123.400 120.400 -0.013 0.000 2.426 69 K HA 0.448 4.773 4.320 0.009 0.000 0.251 69 K C -1.293 175.297 176.600 -0.017 0.000 0.941 69 K CA -0.932 55.347 56.287 -0.013 0.000 0.808 69 K CB 2.025 34.521 32.500 -0.007 0.000 1.265 69 K HN 0.362 nan 8.250 nan 0.000 0.432 70 K N 3.816 124.204 120.400 -0.019 0.000 2.450 70 K HA 0.358 4.683 4.320 0.009 0.000 0.257 70 K C -1.022 175.562 176.600 -0.026 0.000 0.953 70 K CA -0.648 55.624 56.287 -0.024 0.000 0.844 70 K CB 0.845 33.331 32.500 -0.023 0.000 1.103 70 K HN 0.417 nan 8.250 nan 0.000 0.429 71 I N 5.136 125.684 120.570 -0.037 0.000 2.460 71 I HA 0.387 4.562 4.170 0.009 0.000 0.298 71 I C 0.061 176.148 176.117 -0.050 0.000 0.989 71 I CA -1.019 60.258 61.300 -0.040 0.000 1.173 71 I CB 1.502 39.473 38.000 -0.048 0.000 1.338 71 I HN 0.662 nan 8.210 nan 0.000 0.456 72 I N 4.877 125.426 120.570 -0.034 0.000 2.355 72 I HA 0.515 4.690 4.170 0.009 0.000 0.288 72 I C 0.010 176.116 176.117 -0.018 0.000 0.999 72 I CA -0.470 60.810 61.300 -0.032 0.000 1.163 72 I CB 1.259 39.252 38.000 -0.012 0.000 1.316 72 I HN 0.693 nan 8.210 nan 0.000 0.454 73 A N 7.371 130.165 122.820 -0.044 0.000 2.279 73 A HA 0.399 4.724 4.320 0.009 0.000 0.306 73 A C -0.144 177.528 177.584 0.147 0.000 1.300 73 A CA -0.456 51.591 52.037 0.017 0.000 0.925 73 A CB 0.144 19.082 19.000 -0.104 0.000 1.152 73 A HN 0.764 nan 8.150 nan 0.000 0.544 74 E N 2.186 122.486 120.200 0.167 0.000 2.313 74 E HA 0.171 4.526 4.350 0.009 0.000 0.276 74 E C 0.009 176.748 176.600 0.233 0.000 1.031 74 E CA -0.438 56.065 56.400 0.172 0.000 0.857 74 E CB 1.029 30.780 29.700 0.085 0.000 1.040 74 E HN 0.739 nan 8.360 nan 0.000 0.408 75 K N 1.143 121.659 120.400 0.194 0.000 2.380 75 K HA 0.109 4.435 4.320 0.009 0.000 0.267 75 K C 0.137 176.646 176.600 -0.151 0.000 0.990 75 K CA -0.215 56.032 56.287 -0.067 0.000 0.946 75 K CB 0.647 33.135 32.500 -0.019 0.000 0.937 75 K HN 0.503 nan 8.250 nan 0.000 0.491 76 T N -0.700 113.671 114.554 -0.305 0.000 2.768 76 T HA 0.312 4.668 4.350 0.009 0.000 0.268 76 T C 0.675 175.275 174.700 -0.166 0.000 0.969 76 T CA -0.790 61.201 62.100 -0.182 0.000 1.008 76 T CB 1.039 69.810 68.868 -0.162 0.000 1.371 76 T HN 0.521 nan 8.240 nan 0.000 0.587 77 K N -0.305 120.028 120.400 -0.111 0.000 2.288 77 K HA 0.368 4.693 4.320 0.009 0.000 0.201 77 K C 0.323 176.868 176.600 -0.092 0.000 1.048 77 K CA 0.447 56.684 56.287 -0.083 0.000 0.956 77 K CB -0.610 31.858 32.500 -0.053 0.000 0.746 77 K HN 0.567 nan 8.250 nan 0.000 0.461 78 I N 1.851 122.351 120.570 -0.118 0.000 2.325 78 I HA 0.108 4.283 4.170 0.009 0.000 0.291 78 I C -1.685 174.319 176.117 -0.188 0.000 1.019 78 I CA -2.021 59.211 61.300 -0.113 0.000 1.302 78 I CB 1.523 39.470 38.000 -0.087 0.000 1.401 78 I HN -0.091 nan 8.210 nan 0.000 0.485 79 P HA -0.092 nan 4.420 nan 0.000 0.226 79 P C 0.928 178.144 177.300 -0.141 0.000 1.153 79 P CA 0.623 63.635 63.100 -0.147 0.000 0.777 79 P CB 0.310 31.992 31.700 -0.029 0.000 0.794 80 A N -1.207 121.567 122.820 -0.077 0.000 2.308 80 A HA 0.249 4.575 4.320 0.009 0.000 0.217 80 A C 0.537 178.138 177.584 0.028 0.000 1.216 80 A CA 0.251 52.312 52.037 0.039 0.000 0.864 80 A CB -0.078 18.958 19.000 0.060 0.000 0.902 80 A HN 0.027 nan 8.150 nan 0.000 0.499 81 V N 0.189 119.980 119.914 -0.204 0.000 2.540 81 V HA 0.612 4.737 4.120 0.009 0.000 0.302 81 V C -0.980 174.856 176.094 -0.430 0.000 1.035 81 V CA -0.530 61.686 62.300 -0.140 0.000 0.873 81 V CB 1.222 32.995 31.823 -0.083 0.000 0.992 81 V HN 0.316 nan 8.190 nan 0.000 0.428 82 F N 2.945 122.895 119.950 -0.001 0.000 2.611 82 F HA 0.732 5.264 4.527 0.008 0.000 0.324 82 F C 0.068 175.865 175.800 -0.004 0.000 1.061 82 F CA -0.869 57.125 58.000 -0.010 0.000 0.954 82 F CB 2.112 41.094 39.000 -0.029 0.000 1.301 82 F HN 0.398 nan 8.300 nan 0.000 0.482 83 K N 1.866 122.372 120.400 0.176 0.000 2.427 83 K HA 0.693 5.018 4.320 0.009 0.000 0.252 83 K C -1.811 174.839 176.600 0.084 0.000 0.931 83 K CA -0.425 55.920 56.287 0.097 0.000 0.793 83 K CB 2.137 34.666 32.500 0.049 0.000 1.211 83 K HN 0.691 nan 8.250 nan 0.000 0.426 84 I N 2.068 122.674 120.570 0.060 0.000 2.377 84 I HA 0.129 4.305 4.170 0.009 0.000 0.293 84 I C -0.014 176.121 176.117 0.030 0.000 0.987 84 I CA -0.791 60.533 61.300 0.039 0.000 1.185 84 I CB 1.617 39.634 38.000 0.030 0.000 1.341 84 I HN 0.633 nan 8.210 nan 0.000 0.455 85 D N 4.791 125.206 120.400 0.024 0.000 2.389 85 D HA 0.608 5.253 4.640 0.009 0.000 0.247 85 D C -0.398 175.912 176.300 0.016 0.000 1.128 85 D CA 0.560 54.571 54.000 0.018 0.000 0.884 85 D CB 1.228 42.037 40.800 0.015 0.000 1.194 85 D HN 0.732 nan 8.370 nan 0.000 0.441 86 A N 3.283 126.112 122.820 0.015 0.000 2.438 86 A HA 0.144 4.469 4.320 0.009 0.000 0.301 86 A C 0.712 178.304 177.584 0.012 0.000 1.101 86 A CA -0.593 51.452 52.037 0.013 0.000 0.621 86 A CB -0.159 18.849 19.000 0.015 0.000 1.350 86 A HN 0.523 nan 8.150 nan 0.000 0.496 87 L N 0.113 121.343 121.223 0.011 0.000 1.976 87 L HA -0.185 4.160 4.340 0.009 0.000 0.223 87 L C 1.055 177.931 176.870 0.011 0.000 1.081 87 L CA 2.555 57.401 54.840 0.010 0.000 0.784 87 L CB -0.213 41.852 42.059 0.009 0.000 0.896 87 L HN 0.935 nan 8.230 nan 0.000 0.438 88 N N 0.408 119.115 118.700 0.012 0.000 2.455 88 N HA 0.091 4.836 4.740 0.009 0.000 0.280 88 N C -0.834 174.686 175.510 0.017 0.000 1.055 88 N CA -0.467 52.591 53.050 0.014 0.000 0.961 88 N CB 1.143 39.638 38.487 0.014 0.000 1.121 88 N HN 0.233 nan 8.380 nan 0.000 0.476 89 E N 1.939 122.149 120.200 0.018 0.000 2.204 89 E HA 0.432 4.787 4.350 0.009 0.000 0.276 89 E C -1.047 175.570 176.600 0.027 0.000 0.974 89 E CA -0.781 55.632 56.400 0.022 0.000 0.815 89 E CB 0.823 30.535 29.700 0.020 0.000 1.119 89 E HN 0.415 nan 8.360 nan 0.000 0.393 90 N N 2.773 121.493 118.700 0.035 0.000 2.321 90 N HA 0.255 5.000 4.740 0.009 0.000 0.299 90 N C -1.056 174.488 175.510 0.056 0.000 1.048 90 N CA -0.849 52.227 53.050 0.043 0.000 0.836 90 N CB 1.748 40.262 38.487 0.045 0.000 1.269 90 N HN 0.420 nan 8.380 nan 0.000 0.486 91 K N 0.671 121.108 120.400 0.061 0.000 2.249 91 K HA 0.380 4.705 4.320 0.009 0.000 0.280 91 K C -0.500 176.167 176.600 0.111 0.000 1.033 91 K CA -0.413 55.921 56.287 0.079 0.000 0.946 91 K CB 1.095 33.632 32.500 0.062 0.000 1.005 91 K HN 0.200 nan 8.250 nan 0.000 0.469 92 V N 5.273 125.273 119.914 0.145 0.000 2.427 92 V HA 0.324 4.449 4.120 0.009 0.000 0.286 92 V C -0.348 175.877 176.094 0.218 0.000 1.034 92 V CA -0.786 61.621 62.300 0.178 0.000 0.893 92 V CB 1.036 32.914 31.823 0.093 0.000 0.982 92 V HN 0.547 nan 8.190 nan 0.000 0.452 93 L N 5.359 126.714 121.223 0.221 0.000 2.356 93 L HA 0.548 4.893 4.340 0.009 0.000 0.277 93 L C -0.411 176.589 176.870 0.217 0.000 0.996 93 L CA -0.758 54.197 54.840 0.193 0.000 0.822 93 L CB 1.916 44.055 42.059 0.133 0.000 1.256 93 L HN 0.314 nan 8.230 nan 0.000 0.413 94 V N 4.795 124.824 119.914 0.192 0.000 2.405 94 V HA 0.116 4.242 4.120 0.009 0.000 0.264 94 V C 1.470 177.629 176.094 0.108 0.000 1.048 94 V CA -0.169 62.217 62.300 0.144 0.000 0.966 94 V CB 1.190 33.078 31.823 0.109 0.000 1.015 94 V HN 0.661 nan 8.190 nan 0.000 0.477 95 L N 2.195 123.484 121.223 0.110 0.000 2.131 95 L HA 0.263 4.608 4.340 0.009 0.000 0.206 95 L C 0.519 177.433 176.870 0.073 0.000 1.087 95 L CA 0.955 55.847 54.840 0.087 0.000 0.767 95 L CB 0.001 42.117 42.059 0.095 0.000 0.917 95 L HN 0.688 nan 8.230 nan 0.000 0.441 96 D N -1.674 118.764 120.400 0.064 0.000 2.721 96 D HA 0.273 4.919 4.640 0.009 0.000 0.221 96 D C -1.204 175.050 176.300 -0.076 0.000 1.208 96 D CA -0.079 53.952 54.000 0.051 0.000 0.755 96 D CB 1.719 42.630 40.800 0.184 0.000 1.732 96 D HN -0.129 nan 8.370 nan 0.000 0.490 97 T N 0.913 115.268 114.554 -0.332 0.000 2.942 97 T HA 0.420 4.775 4.350 0.009 0.000 0.327 97 T C -0.905 173.287 174.700 -0.847 0.000 1.360 97 T CA -0.474 61.194 62.100 -0.719 0.000 1.055 97 T CB 1.183 69.696 68.868 -0.591 0.000 1.261 97 T HN 0.357 nan 8.240 nan 0.000 0.485 98 D N 1.886 121.738 120.400 -0.914 0.000 2.363 98 D HA 0.126 4.772 4.640 0.009 0.000 0.214 98 D C 0.747 176.979 176.300 -0.114 0.000 1.093 98 D CA -0.010 53.744 54.000 -0.410 0.000 0.837 98 D CB -0.382 40.321 40.800 -0.162 0.000 0.948 98 D HN 0.691 nan 8.370 nan 0.000 0.507 99 Y N 0.594 120.889 120.300 -0.009 0.000 2.802 99 Y HA -0.439 4.116 4.550 0.008 0.000 0.485 99 Y C 1.729 177.686 175.900 0.094 0.000 1.190 99 Y CA 2.144 60.316 58.100 0.120 0.000 2.757 99 Y CB -1.588 36.909 38.460 0.061 0.000 0.919 99 Y HN 0.300 nan 8.280 nan 0.000 0.540 100 K N 0.114 120.620 120.400 0.178 0.000 2.284 100 K HA 0.229 4.555 4.320 0.009 0.000 0.198 100 K C 1.435 178.063 176.600 0.047 0.000 1.048 100 K CA 1.194 57.526 56.287 0.075 0.000 0.987 100 K CB 0.211 32.759 32.500 0.079 0.000 0.800 100 K HN 0.291 nan 8.250 nan 0.000 0.486 101 K N -0.072 120.405 120.400 0.128 0.000 2.418 101 K HA 0.131 4.456 4.320 0.009 0.000 0.208 101 K C -0.087 176.755 176.600 0.403 0.000 1.261 101 K CA 0.130 56.540 56.287 0.206 0.000 0.874 101 K CB 0.535 33.176 32.500 0.236 0.000 1.451 101 K HN 0.137 nan 8.250 nan 0.000 0.466 102 Y N -0.176 120.314 120.300 0.317 0.000 2.570 102 Y HA 0.755 5.309 4.550 0.008 0.000 0.345 102 Y C -1.156 174.846 175.900 0.172 0.000 1.014 102 Y CA -1.463 56.821 58.100 0.306 0.000 1.063 102 Y CB 1.366 39.906 38.460 0.134 0.000 1.272 102 Y HN -0.088 nan 8.280 nan 0.000 0.477 103 L N 3.768 124.958 121.223 -0.056 0.000 2.464 103 L HA 0.620 4.965 4.340 0.009 0.000 0.266 103 L C -2.009 174.843 176.870 -0.030 0.000 0.965 103 L CA -0.741 53.926 54.840 -0.288 0.000 0.833 103 L CB 1.902 43.469 42.059 -0.820 0.000 1.296 103 L HN 0.819 nan 8.230 nan 0.000 0.405 104 L N 5.317 126.594 121.223 0.090 0.000 2.322 104 L HA 0.647 4.993 4.340 0.009 0.000 0.281 104 L C -0.854 176.111 176.870 0.158 0.000 1.014 104 L CA -0.627 54.290 54.840 0.129 0.000 0.815 104 L CB 1.478 43.667 42.059 0.217 0.000 1.247 104 L HN 0.583 nan 8.230 nan 0.000 0.421 105 F N 1.200 121.156 119.950 0.010 0.000 2.645 105 F HA 0.819 5.347 4.527 0.001 0.000 0.310 105 F C -1.134 174.696 175.800 0.049 0.000 1.102 105 F CA -1.145 56.856 58.000 0.002 0.000 0.952 105 F CB 1.270 40.226 39.000 -0.073 0.000 1.326 105 F HN 0.345 nan 8.300 nan 0.000 0.456 106 c N 3.206 121.903 118.600 0.161 0.000 2.634 106 c HA 0.757 5.333 4.570 0.009 0.000 0.313 106 c C -0.524 173.702 174.090 0.227 0.000 1.198 106 c CA -0.782 55.577 56.329 0.050 0.000 1.605 106 c CB 1.709 44.244 42.510 0.042 0.000 2.196 106 c HN 1.020 nan 8.230 nan 0.000 0.486 107 M N 3.449 123.140 119.600 0.152 0.000 2.243 107 M HA 0.490 4.975 4.480 0.009 0.000 0.324 107 M C -0.593 175.759 176.300 0.087 0.000 1.031 107 M CA 0.095 55.491 55.300 0.160 0.000 0.949 107 M CB 1.124 33.836 32.600 0.186 0.000 1.615 107 M HN 0.946 nan 8.290 nan 0.000 0.430 108 E N 4.423 124.670 120.200 0.077 0.000 2.369 108 E HA 0.447 4.802 4.350 0.009 0.000 0.270 108 E C -1.607 175.020 176.600 0.044 0.000 0.909 108 E CA -1.063 55.368 56.400 0.051 0.000 0.775 108 E CB 1.564 31.289 29.700 0.042 0.000 1.270 108 E HN 0.842 nan 8.360 nan 0.000 0.445 109 N N 0.876 119.596 118.700 0.033 0.000 2.493 109 N HA 0.108 4.853 4.740 0.009 0.000 0.275 109 N C 0.032 175.556 175.510 0.023 0.000 1.186 109 N CA -0.685 52.381 53.050 0.027 0.000 0.978 109 N CB 1.502 40.002 38.487 0.022 0.000 1.184 109 N HN 0.345 nan 8.380 nan 0.000 0.487 110 S N 0.136 115.848 115.700 0.020 0.000 2.428 110 S HA -0.028 4.447 4.470 0.009 0.000 0.230 110 S C 1.153 175.761 174.600 0.012 0.000 1.014 110 S CA 0.258 58.468 58.200 0.016 0.000 0.957 110 S CB -0.341 62.868 63.200 0.014 0.000 0.784 110 S HN 0.795 nan 8.310 nan 0.000 0.499 111 A N 1.383 124.210 122.820 0.012 0.000 2.577 111 A HA 0.242 4.567 4.320 0.009 0.000 0.233 111 A C 0.401 177.990 177.584 0.010 0.000 1.076 111 A CA 0.034 52.076 52.037 0.010 0.000 0.767 111 A CB -0.264 18.742 19.000 0.009 0.000 1.017 111 A HN 0.446 nan 8.150 nan 0.000 0.511 112 E N -1.000 119.205 120.200 0.007 0.000 6.993 112 E HA -0.117 4.238 4.350 0.009 0.000 0.276 112 E C -2.624 173.979 176.600 0.004 0.000 1.113 112 E CA 1.088 57.491 56.400 0.005 0.000 1.400 112 E CB -0.450 29.253 29.700 0.005 0.000 0.936 112 E HN 0.557 nan 8.360 nan 0.000 0.285 113 P HA 0.294 nan 4.420 nan 0.000 0.238 113 P C -1.166 176.134 177.300 -0.001 0.000 1.709 113 P CA -0.325 62.776 63.100 0.001 0.000 1.174 113 P CB 0.935 32.636 31.700 0.000 0.000 2.004 114 E N 0.134 120.333 120.200 -0.001 0.000 2.702 114 E HA -0.163 4.192 4.350 0.009 0.000 0.292 114 E C 1.058 177.662 176.600 0.007 0.000 0.987 114 E CA 0.354 56.755 56.400 0.002 0.000 0.887 114 E CB -2.118 27.583 29.700 0.003 0.000 1.417 114 E HN 0.497 nan 8.360 nan 0.000 0.403 115 Q N 0.219 120.025 119.800 0.009 0.000 1.991 115 Q HA -0.215 4.130 4.340 0.009 0.000 0.213 115 Q C 0.571 176.581 176.000 0.015 0.000 1.022 115 Q CA 1.945 57.756 55.803 0.013 0.000 0.877 115 Q CB -0.187 28.562 28.738 0.018 0.000 0.970 115 Q HN 0.403 nan 8.270 nan 0.000 0.414 116 S N -0.228 115.482 115.700 0.017 0.000 3.910 116 S HA -0.114 4.361 4.470 0.009 0.000 0.807 116 S C -0.929 173.684 174.600 0.021 0.000 1.063 116 S CA 0.381 58.592 58.200 0.019 0.000 1.185 116 S CB -0.449 62.760 63.200 0.015 0.000 1.659 116 S HN 0.329 nan 8.310 nan 0.000 0.369 117 L N 4.283 125.519 121.223 0.022 0.000 2.643 117 L HA 0.804 5.150 4.340 0.009 0.000 0.256 117 L C -0.961 175.916 176.870 0.012 0.000 0.931 117 L CA 0.620 55.471 54.840 0.018 0.000 0.895 117 L CB 1.421 43.487 42.059 0.010 0.000 1.430 117 L HN 1.156 nan 8.230 nan 0.000 0.419 118 A N 3.112 125.936 122.820 0.007 0.000 2.486 118 A HA 0.903 5.228 4.320 0.009 0.000 0.300 118 A C -1.243 176.302 177.584 -0.064 0.000 1.048 118 A CA -0.425 51.604 52.037 -0.014 0.000 0.696 118 A CB 1.491 20.488 19.000 -0.005 0.000 1.278 118 A HN 0.811 nan 8.150 nan 0.000 0.405 119 c N 0.634 119.190 118.600 -0.073 0.000 2.889 119 c HA 0.833 5.408 4.570 0.009 0.000 0.307 119 c C -0.447 173.573 174.090 -0.116 0.000 1.251 119 c CA -0.595 55.651 56.329 -0.140 0.000 1.593 119 c CB 1.781 44.302 42.510 0.018 0.000 2.104 119 c HN 0.901 nan 8.230 nan 0.000 0.476 120 Q N 0.039 119.556 119.800 -0.472 0.000 2.372 120 Q HA 0.396 4.742 4.340 0.009 0.000 0.273 120 Q C -1.259 174.357 176.000 -0.641 0.000 1.078 120 Q CA -0.372 55.109 55.803 -0.536 0.000 0.806 120 Q CB 2.421 30.824 28.738 -0.557 0.000 1.332 120 Q HN 0.825 nan 8.270 nan 0.000 0.435 121 C N 4.309 122.975 119.300 -1.056 0.000 2.256 121 C HA 0.426 4.892 4.460 0.009 0.000 0.333 121 C C -0.059 174.808 174.990 -0.205 0.000 1.183 121 C CA -0.340 58.284 59.018 -0.657 0.000 1.692 121 C CB -1.228 26.007 27.740 -0.841 0.000 2.274 121 C HN 0.638 nan 8.230 nan 0.000 0.509 122 L N 7.265 128.460 121.223 -0.046 0.000 2.326 122 L HA 0.613 4.958 4.340 0.009 0.000 0.278 122 L C 0.240 177.308 176.870 0.331 0.000 1.092 122 L CA -0.239 54.671 54.840 0.117 0.000 0.810 122 L CB 1.252 43.227 42.059 -0.140 0.000 1.153 122 L HN 0.583 nan 8.230 nan 0.000 0.439 123 V N 0.652 120.869 119.914 0.505 0.000 2.960 123 V HA 0.536 4.661 4.120 0.009 0.000 0.315 123 V C 0.727 177.160 176.094 0.565 0.000 1.087 123 V CA -0.974 61.639 62.300 0.522 0.000 0.982 123 V CB 2.189 34.167 31.823 0.260 0.000 1.039 123 V HN 0.661 nan 8.190 nan 0.000 0.437 124 R N 0.989 121.646 120.500 0.261 0.000 2.119 124 R HA 0.109 4.455 4.340 0.009 0.000 0.222 124 R C 1.007 177.363 176.300 0.093 0.000 1.088 124 R CA 1.355 57.440 56.100 -0.026 0.000 0.984 124 R CB -0.284 29.868 30.300 -0.247 0.000 0.884 124 R HN 0.999 nan 8.270 nan 0.000 0.447 125 T N -0.996 113.527 114.554 -0.051 0.000 2.912 125 T HA 0.401 4.756 4.350 0.009 0.000 0.288 125 T C -2.675 171.616 174.700 -0.682 0.000 1.030 125 T CA -2.252 59.672 62.100 -0.293 0.000 1.020 125 T CB 2.931 71.707 68.868 -0.154 0.000 1.056 125 T HN -0.127 nan 8.240 nan 0.000 0.480 126 P HA 0.309 nan 4.420 nan 0.000 0.235 126 P C -0.714 176.391 177.300 -0.324 0.000 1.765 126 P CA 0.094 62.722 63.100 -0.786 0.000 1.034 126 P CB -0.396 30.958 31.700 -0.576 0.000 1.984 127 E N -0.209 119.853 120.200 -0.230 0.000 2.356 127 E HA 0.320 4.675 4.350 0.009 0.000 0.275 127 E C -0.787 175.781 176.600 -0.054 0.000 0.904 127 E CA -1.257 55.077 56.400 -0.110 0.000 0.757 127 E CB 2.468 32.118 29.700 -0.084 0.000 1.232 127 E HN -0.128 nan 8.360 nan 0.000 0.442 128 V N 2.277 122.174 119.914 -0.028 0.000 2.387 128 V HA 0.038 4.163 4.120 0.009 0.000 0.260 128 V C -0.132 175.962 176.094 0.000 0.000 1.054 128 V CA -0.068 62.229 62.300 -0.004 0.000 0.967 128 V CB 0.502 32.325 31.823 -0.001 0.000 1.036 128 V HN 0.572 nan 8.190 nan 0.000 0.481 129 D N 4.304 124.711 120.400 0.012 0.000 2.456 129 D HA 0.110 4.755 4.640 0.009 0.000 0.219 129 D C 0.907 177.206 176.300 -0.001 0.000 1.126 129 D CA -0.294 53.715 54.000 0.015 0.000 0.890 129 D CB 1.085 41.912 40.800 0.045 0.000 1.025 129 D HN 0.482 nan 8.370 nan 0.000 0.511 130 D N 2.516 122.913 120.400 -0.004 0.000 2.154 130 D HA -0.248 4.398 4.640 0.009 0.000 0.190 130 D C 1.477 177.760 176.300 -0.028 0.000 1.003 130 D CA 1.130 55.123 54.000 -0.011 0.000 0.849 130 D CB 0.159 40.954 40.800 -0.008 0.000 0.942 130 D HN 0.679 nan 8.370 nan 0.000 0.446 131 E N 0.375 120.552 120.200 -0.038 0.000 2.058 131 E HA -0.209 4.147 4.350 0.009 0.000 0.194 131 E C 1.998 178.496 176.600 -0.169 0.000 0.997 131 E CA 1.280 57.632 56.400 -0.080 0.000 0.801 131 E CB -0.042 29.621 29.700 -0.061 0.000 0.746 131 E HN 0.199 nan 8.360 nan 0.000 0.450 132 A N 1.091 123.804 122.820 -0.177 0.000 1.902 132 A HA -0.142 4.184 4.320 0.009 0.000 0.217 132 A C 2.251 179.764 177.584 -0.119 0.000 1.181 132 A CA 1.166 53.039 52.037 -0.274 0.000 0.623 132 A CB -0.665 18.279 19.000 -0.094 0.000 0.818 132 A HN 0.327 nan 8.150 nan 0.000 0.443 133 L N -0.992 120.212 121.223 -0.033 0.000 2.083 133 L HA -0.204 4.141 4.340 0.009 0.000 0.209 133 L C 2.592 179.501 176.870 0.065 0.000 1.083 133 L CA 1.559 56.432 54.840 0.054 0.000 0.752 133 L CB -0.504 41.580 42.059 0.043 0.000 0.899 133 L HN 0.489 nan 8.230 nan 0.000 0.433 134 E N 0.246 120.443 120.200 -0.005 0.000 2.031 134 E HA -0.233 4.122 4.350 0.009 0.000 0.193 134 E C 2.195 178.780 176.600 -0.026 0.000 0.994 134 E CA 1.312 57.700 56.400 -0.020 0.000 0.800 134 E CB 0.083 29.759 29.700 -0.040 0.000 0.752 134 E HN 0.363 nan 8.360 nan 0.000 0.447 135 K N -0.066 120.295 120.400 -0.065 0.000 2.063 135 K HA -0.194 4.132 4.320 0.009 0.000 0.208 135 K C 2.059 178.682 176.600 0.038 0.000 1.048 135 K CA 1.230 57.481 56.287 -0.061 0.000 0.928 135 K CB -0.291 32.087 32.500 -0.204 0.000 0.713 135 K HN 0.104 nan 8.250 nan 0.000 0.442 136 F N 2.775 122.665 119.950 -0.099 0.000 2.134 136 F HA -0.199 4.332 4.527 0.007 0.000 0.299 136 F C 1.673 177.436 175.800 -0.061 0.000 1.097 136 F CA 1.565 59.525 58.000 -0.067 0.000 1.264 136 F CB -0.213 38.752 39.000 -0.057 0.000 1.001 136 F HN -0.005 nan 8.300 nan 0.000 0.479 137 D N 0.060 120.415 120.400 -0.075 0.000 2.178 137 D HA -0.117 4.529 4.640 0.009 0.000 0.202 137 D C 2.148 178.355 176.300 -0.153 0.000 0.974 137 D CA 0.983 54.882 54.000 -0.168 0.000 0.841 137 D CB -0.118 40.640 40.800 -0.070 0.000 0.953 137 D HN 0.167 nan 8.370 nan 0.000 0.478 138 K N 0.850 121.192 120.400 -0.096 0.000 2.025 138 K HA 0.046 4.372 4.320 0.009 0.000 0.207 138 K C 1.949 178.492 176.600 -0.094 0.000 1.049 138 K CA 1.101 57.341 56.287 -0.078 0.000 0.933 138 K CB -0.563 31.909 32.500 -0.046 0.000 0.714 138 K HN 0.033 nan 8.250 nan 0.000 0.438 139 A N 0.287 123.048 122.820 -0.099 0.000 1.972 139 A HA -0.123 4.202 4.320 0.009 0.000 0.219 139 A C 1.870 179.358 177.584 -0.161 0.000 1.169 139 A CA 1.246 53.225 52.037 -0.096 0.000 0.635 139 A CB -0.442 18.527 19.000 -0.052 0.000 0.810 139 A HN 0.137 nan 8.150 nan 0.000 0.446 140 L N 0.361 121.422 121.223 -0.270 0.000 2.156 140 L HA -0.120 4.225 4.340 0.009 0.000 0.208 140 L C 2.492 179.244 176.870 -0.198 0.000 1.095 140 L CA 2.240 56.900 54.840 -0.301 0.000 0.770 140 L CB -0.645 41.133 42.059 -0.468 0.000 0.914 140 L HN 0.675 nan 8.230 nan 0.000 0.439 141 K N -0.679 119.626 120.400 -0.158 0.000 2.283 141 K HA -0.031 4.294 4.320 0.009 0.000 0.202 141 K C 1.725 178.268 176.600 -0.095 0.000 1.048 141 K CA 1.230 57.446 56.287 -0.119 0.000 0.948 141 K CB -0.300 32.142 32.500 -0.095 0.000 0.742 141 K HN 0.145 nan 8.250 nan 0.000 0.458 142 A N 1.375 124.142 122.820 -0.087 0.000 2.167 142 A HA 0.186 4.512 4.320 0.009 0.000 0.214 142 A C 0.853 178.398 177.584 -0.065 0.000 1.151 142 A CA 0.233 52.232 52.037 -0.065 0.000 0.735 142 A CB -0.179 18.790 19.000 -0.052 0.000 0.802 142 A HN 0.236 nan 8.150 nan 0.000 0.467 143 L N -0.371 120.799 121.223 -0.088 0.000 2.319 143 L HA 0.400 4.745 4.340 0.009 0.000 0.267 143 L C -2.321 174.493 176.870 -0.094 0.000 1.011 143 L CA -2.219 52.572 54.840 -0.081 0.000 0.818 143 L CB 1.876 43.878 42.059 -0.096 0.000 1.316 143 L HN -0.064 nan 8.230 nan 0.000 0.432 144 P HA 0.212 nan 4.420 nan 0.000 0.214 144 P C -0.893 176.351 177.300 -0.092 0.000 1.849 144 P CA -0.360 62.700 63.100 -0.066 0.000 1.022 144 P CB 0.332 32.049 31.700 0.029 0.000 1.912 145 M N 1.353 120.838 119.600 -0.192 0.000 2.274 145 M HA 0.230 4.715 4.480 0.009 0.000 0.344 145 M C 1.154 177.241 176.300 -0.354 0.000 1.161 145 M CA -0.011 55.189 55.300 -0.166 0.000 1.126 145 M CB 0.122 32.628 32.600 -0.158 0.000 1.522 145 M HN 0.293 nan 8.290 nan 0.000 0.461 146 H N 1.055 120.102 119.070 -0.038 0.000 3.398 146 H HA 0.460 5.020 4.556 0.008 0.000 0.260 146 H C -0.553 174.759 175.328 -0.026 0.000 1.189 146 H CA 0.120 56.150 56.048 -0.030 0.000 1.145 146 H CB 1.852 31.600 29.762 -0.024 0.000 1.599 146 H HN 0.551 nan 8.280 nan 0.000 0.615 147 I N 0.690 121.291 120.570 0.052 0.000 2.722 147 I HA 0.407 4.583 4.170 0.009 0.000 0.295 147 I C -1.341 174.778 176.117 0.003 0.000 1.161 147 I CA -0.822 60.493 61.300 0.025 0.000 1.032 147 I CB 2.718 40.738 38.000 0.034 0.000 1.244 147 I HN -0.136 nan 8.210 nan 0.000 0.421 148 R N 7.515 128.013 120.500 -0.004 0.000 2.533 148 R HA 0.635 4.980 4.340 0.009 0.000 0.288 148 R C -2.158 174.133 176.300 -0.016 0.000 1.039 148 R CA -0.583 55.522 56.100 0.008 0.000 0.909 148 R CB 1.748 32.042 30.300 -0.011 0.000 1.195 148 R HN 0.632 nan 8.270 nan 0.000 0.438 149 L N 1.232 122.444 121.223 -0.019 0.000 2.341 149 L HA 0.647 4.993 4.340 0.009 0.000 0.267 149 L C -0.146 176.581 176.870 -0.239 0.000 1.009 149 L CA -0.882 53.859 54.840 -0.165 0.000 0.819 149 L CB 2.276 44.214 42.059 -0.201 0.000 1.323 149 L HN 0.483 nan 8.230 nan 0.000 0.425 150 S N 0.380 115.796 115.700 -0.472 0.000 2.536 150 S HA 0.775 5.250 4.470 0.009 0.000 0.271 150 S C -1.414 172.832 174.600 -0.591 0.000 1.134 150 S CA -0.447 57.529 58.200 -0.373 0.000 0.897 150 S CB 1.117 64.242 63.200 -0.125 0.000 1.094 150 S HN 0.319 nan 8.310 nan 0.000 0.473 151 F N 2.854 122.849 119.950 0.074 0.000 2.546 151 F HA 0.501 5.033 4.527 0.008 0.000 0.320 151 F C 0.546 176.338 175.800 -0.014 0.000 1.076 151 F CA -1.046 56.979 58.000 0.042 0.000 0.928 151 F CB 1.343 40.375 39.000 0.054 0.000 1.189 151 F HN 0.609 nan 8.300 nan 0.000 0.465 152 N N 1.406 120.194 118.700 0.148 0.000 2.434 152 N HA 0.421 5.166 4.740 0.009 0.000 0.266 152 N C -2.489 173.032 175.510 0.018 0.000 1.223 152 N CA -1.992 51.092 53.050 0.057 0.000 0.972 152 N CB 0.215 38.721 38.487 0.032 0.000 1.207 152 N HN 0.136 nan 8.380 nan 0.000 0.525 153 P HA -0.084 nan 4.420 nan 0.000 0.219 153 P C 0.721 177.996 177.300 -0.043 0.000 1.146 153 P CA 1.499 64.568 63.100 -0.052 0.000 0.808 153 P CB 0.033 31.699 31.700 -0.056 0.000 0.779 154 T N -0.522 114.020 114.554 -0.020 0.000 2.737 154 T HA -0.176 4.179 4.350 0.009 0.000 0.265 154 T C 1.828 176.516 174.700 -0.021 0.000 1.038 154 T CA 1.317 63.410 62.100 -0.012 0.000 1.144 154 T CB -0.729 68.139 68.868 0.000 0.000 0.866 154 T HN 0.294 nan 8.240 nan 0.000 0.434 155 Q N 0.514 120.299 119.800 -0.024 0.000 2.124 155 Q HA 0.046 4.391 4.340 0.009 0.000 0.202 155 Q C 2.344 178.191 176.000 -0.254 0.000 0.977 155 Q CA 0.958 56.719 55.803 -0.069 0.000 0.850 155 Q CB -0.435 28.324 28.738 0.035 0.000 0.901 155 Q HN 0.461 nan 8.270 nan 0.000 0.429 156 L N 0.677 121.747 121.223 -0.255 0.000 2.191 156 L HA -0.162 4.184 4.340 0.009 0.000 0.212 156 L C 1.834 178.738 176.870 0.056 0.000 1.103 156 L CA 0.744 55.435 54.840 -0.249 0.000 0.769 156 L CB -0.152 41.879 42.059 -0.047 0.000 0.908 156 L HN 0.200 nan 8.230 nan 0.000 0.438 157 E N -0.319 119.906 120.200 0.042 0.000 2.479 157 E HA 0.070 4.425 4.350 0.009 0.000 0.193 157 E C 0.106 176.732 176.600 0.042 0.000 1.049 157 E CA 0.242 56.700 56.400 0.096 0.000 0.870 157 E CB 0.373 30.112 29.700 0.065 0.000 0.944 157 E HN 0.392 nan 8.360 nan 0.000 0.492 158 E N 1.277 121.481 120.200 0.007 0.000 2.191 158 E HA 0.181 4.537 4.350 0.009 0.000 0.274 158 E C 0.152 176.753 176.600 0.000 0.000 0.948 158 E CA -0.569 55.834 56.400 0.005 0.000 0.802 158 E CB 1.245 30.944 29.700 -0.001 0.000 1.137 158 E HN 0.005 nan 8.360 nan 0.000 0.397 159 Q N 0.236 120.035 119.800 -0.000 0.000 2.286 159 Q HA -0.025 4.320 4.340 0.009 0.000 0.290 159 Q C 0.320 176.284 176.000 -0.060 0.000 1.049 159 Q CA 0.294 56.084 55.803 -0.021 0.000 0.923 159 Q CB 0.252 28.990 28.738 -0.001 0.000 1.183 159 Q HN 0.709 nan 8.270 nan 0.000 0.383 160 c N 2.780 121.239 118.600 -0.235 0.000 4.259 160 c HA -0.183 4.393 4.570 0.009 0.000 0.294 160 c C 0.295 173.923 174.090 -0.769 0.000 1.459 160 c CA 0.683 56.632 56.329 -0.634 0.000 2.016 160 c CB -2.628 39.925 42.510 0.072 0.000 1.274 160 c HN 1.019 nan 8.230 nan 0.000 0.792 161 H N -2.632 116.029 119.070 -0.683 0.000 2.862 161 H HA -0.141 4.424 4.556 0.016 0.000 0.290 161 H C 0.449 175.660 175.328 -0.195 0.000 1.211 161 H CA 1.696 57.445 56.048 -0.498 0.000 1.140 161 H CB -1.497 27.728 29.762 -0.893 0.000 1.341 161 H HN 0.897 nan 8.280 nan 0.000 0.392 162 I N 0.000 120.554 120.570 -0.027 0.000 2.984 162 I HA 0.000 4.175 4.170 0.009 0.000 0.288 162 I CA 0.000 61.306 61.300 0.011 0.000 1.566 162 I CB 0.000 38.018 38.000 0.030 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494