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 3klq_1_A DATA FIRST_RESID 3 DATA SEQUENCE STVQTSISVE NVLERAGDST PFSVALESID AMKTIEEITI AGSGKASFSP DATA SEQUENCE LTFTTVGQYT YRVYQKPSQN KDYQADTTVF DVLVYVTYDE DGTLVAKVIS DATA SEQUENCE RRAGDEEKSA ITFKPKRLVK PIPPRQPDFP KTPLPLA 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.634 174.600 0.057 0.000 1.055 3 S CA 0.000 58.239 58.200 0.066 0.000 1.107 3 S CB 0.000 63.263 63.200 0.105 0.000 0.593 4 T N -0.107 114.474 114.554 0.046 0.000 2.883 4 T HA 0.848 5.198 4.350 0.000 0.000 0.301 4 T C -1.124 173.603 174.700 0.044 0.000 1.158 4 T CA -0.765 61.360 62.100 0.041 0.000 1.007 4 T CB 1.522 70.402 68.868 0.020 0.000 1.186 4 T HN 1.085 nan 8.240 nan 0.000 0.499 5 V N 0.622 120.576 119.914 0.067 0.000 3.007 5 V HA 0.688 4.808 4.120 0.000 0.000 0.311 5 V C -1.746 174.418 176.094 0.117 0.000 1.120 5 V CA -0.588 61.757 62.300 0.075 0.000 0.980 5 V CB 2.295 34.152 31.823 0.057 0.000 1.033 5 V HN 1.123 nan 8.190 nan 0.000 0.429 6 Q N 1.763 121.615 119.800 0.086 0.000 2.413 6 Q HA 0.707 5.047 4.340 0.000 0.000 0.276 6 Q C -1.333 174.725 176.000 0.097 0.000 1.099 6 Q CA -0.602 55.244 55.803 0.072 0.000 0.814 6 Q CB 2.505 31.248 28.738 0.009 0.000 1.379 6 Q HN 0.787 nan 8.270 nan 0.000 0.436 7 T N -0.006 114.611 114.554 0.105 0.000 2.933 7 T HA 0.445 4.795 4.350 0.000 0.000 0.305 7 T C -1.374 173.355 174.700 0.048 0.000 1.092 7 T CA -0.446 61.708 62.100 0.090 0.000 1.008 7 T CB 1.419 70.367 68.868 0.133 0.000 1.102 7 T HN 0.414 nan 8.240 nan 0.000 0.469 8 S N 3.831 119.553 115.700 0.037 0.000 2.448 8 S HA 0.516 4.986 4.470 0.000 0.000 0.320 8 S C 0.004 174.635 174.600 0.051 0.000 1.071 8 S CA -0.571 57.652 58.200 0.038 0.000 1.113 8 S CB 0.143 63.357 63.200 0.024 0.000 0.972 8 S HN 0.606 nan 8.310 nan 0.000 0.465 9 I N 2.916 123.537 120.570 0.084 0.000 2.416 9 I HA 0.213 4.383 4.170 0.000 0.000 0.288 9 I C 0.595 176.812 176.117 0.167 0.000 1.051 9 I CA 0.062 61.429 61.300 0.112 0.000 1.375 9 I CB 1.070 39.118 38.000 0.081 0.000 1.407 9 I HN 0.447 nan 8.210 nan 0.000 0.516 10 S N 6.207 121.951 115.700 0.073 0.000 2.501 10 S HA 0.803 5.273 4.470 0.000 0.000 0.301 10 S C -0.574 174.013 174.600 -0.022 0.000 1.096 10 S CA -0.590 57.616 58.200 0.010 0.000 1.063 10 S CB 1.416 64.605 63.200 -0.018 0.000 1.042 10 S HN 0.467 nan 8.310 nan 0.000 0.494 11 V N 1.725 121.606 119.914 -0.056 0.000 3.160 11 V HA 0.806 4.926 4.120 0.000 0.000 0.310 11 V C -1.019 175.025 176.094 -0.083 0.000 1.181 11 V CA -0.839 61.413 62.300 -0.080 0.000 1.047 11 V CB 1.724 33.575 31.823 0.047 0.000 1.068 11 V HN 0.944 nan 8.190 nan 0.000 0.441 12 E N 1.571 121.710 120.200 -0.102 0.000 2.248 12 E HA 0.526 4.876 4.350 0.000 0.000 0.267 12 E C -1.447 175.156 176.600 0.006 0.000 0.877 12 E CA -0.740 55.623 56.400 -0.062 0.000 0.759 12 E CB 2.013 31.660 29.700 -0.089 0.000 1.182 12 E HN 0.879 nan 8.360 nan 0.000 0.418 13 N N 2.587 121.298 118.700 0.017 0.000 2.400 13 N HA 0.381 5.121 4.740 0.000 0.000 0.288 13 N C -1.816 173.677 175.510 -0.029 0.000 1.024 13 N CA -0.441 52.620 53.050 0.017 0.000 0.894 13 N CB 1.748 40.228 38.487 -0.011 0.000 1.173 13 N HN 0.174 nan 8.380 nan 0.000 0.487 14 V N 4.468 124.356 119.914 -0.043 0.000 2.409 14 V HA 0.395 4.516 4.120 0.000 0.000 0.290 14 V C -0.087 175.975 176.094 -0.054 0.000 1.017 14 V CA -0.728 61.550 62.300 -0.037 0.000 0.841 14 V CB 1.013 32.825 31.823 -0.019 0.000 1.003 14 V HN 0.557 nan 8.190 nan 0.000 0.426 15 L N 3.808 125.009 121.223 -0.037 0.000 2.399 15 L HA 0.476 4.816 4.340 0.000 0.000 0.265 15 L C 1.700 178.592 176.870 0.036 0.000 1.089 15 L CA -0.485 54.354 54.840 -0.002 0.000 0.802 15 L CB 1.542 43.621 42.059 0.033 0.000 1.180 15 L HN 0.782 nan 8.230 nan 0.000 0.454 16 E N 1.213 121.454 120.200 0.067 0.000 2.285 16 E HA -0.116 4.234 4.350 0.000 0.000 0.194 16 E C 0.692 177.324 176.600 0.053 0.000 0.997 16 E CA 0.544 56.977 56.400 0.054 0.000 0.845 16 E CB 0.291 30.024 29.700 0.054 0.000 0.782 16 E HN 0.452 nan 8.360 nan 0.000 0.491 17 R N 1.270 121.814 120.500 0.073 0.000 2.343 17 R HA 0.460 4.800 4.340 0.000 0.000 0.320 17 R C -0.846 175.486 176.300 0.054 0.000 0.956 17 R CA -0.293 55.844 56.100 0.062 0.000 0.836 17 R CB 1.425 31.771 30.300 0.076 0.000 1.151 17 R HN 0.084 nan 8.270 nan 0.000 0.450 18 A N 2.455 125.297 122.820 0.037 0.000 2.498 18 A HA 0.389 4.709 4.320 0.000 0.000 0.239 18 A C 1.261 178.866 177.584 0.034 0.000 1.068 18 A CA 0.828 52.883 52.037 0.030 0.000 0.766 18 A CB -0.008 19.004 19.000 0.021 0.000 1.003 18 A HN 1.152 nan 8.150 nan 0.000 0.497 19 G N 1.208 110.026 108.800 0.031 0.000 2.205 19 G HA2 -0.240 3.721 3.960 0.000 0.000 0.261 19 G HA3 -0.240 3.721 3.960 0.000 0.000 0.261 19 G C 0.207 175.133 174.900 0.042 0.000 0.980 19 G CA 0.503 45.622 45.100 0.031 0.000 0.632 19 G HN 1.093 nan 8.290 nan 0.000 0.533 20 D N 1.258 121.694 120.400 0.060 0.000 2.434 20 D HA 0.395 5.035 4.640 0.000 0.000 0.252 20 D C 1.514 177.850 176.300 0.059 0.000 1.185 20 D CA 0.749 54.799 54.000 0.083 0.000 0.886 20 D CB 0.697 41.577 40.800 0.132 0.000 1.148 20 D HN 0.470 nan 8.370 nan 0.000 0.483 21 S N 1.394 117.120 115.700 0.043 0.000 2.575 21 S HA 0.082 4.552 4.470 0.000 0.000 0.237 21 S C 0.487 175.083 174.600 -0.007 0.000 0.975 21 S CA -0.638 57.574 58.200 0.019 0.000 0.960 21 S CB -0.106 63.100 63.200 0.009 0.000 0.822 21 S HN 0.328 nan 8.310 nan 0.000 0.472 22 T N 5.603 120.143 114.554 -0.023 0.000 2.908 22 T HA 0.224 4.574 4.350 0.000 0.000 0.301 22 T C -2.608 171.986 174.700 -0.177 0.000 1.019 22 T CA -0.225 61.780 62.100 -0.158 0.000 1.152 22 T CB 0.378 69.025 68.868 -0.367 0.000 0.966 22 T HN 0.298 nan 8.240 nan 0.000 0.540 23 P HA 0.525 nan 4.420 nan 0.000 0.282 23 P C -0.898 176.097 177.300 -0.508 0.000 1.249 23 P CA -0.470 62.494 63.100 -0.226 0.000 0.806 23 P CB 0.536 32.127 31.700 -0.183 0.000 0.984 24 F N -0.276 119.594 119.950 -0.133 0.000 2.588 24 F HA 0.483 5.010 4.527 0.001 0.000 0.314 24 F C 0.320 176.042 175.800 -0.131 0.000 1.069 24 F CA -0.403 57.517 58.000 -0.133 0.000 0.931 24 F CB 1.997 40.914 39.000 -0.138 0.000 1.260 24 F HN 0.079 nan 8.300 nan 0.000 0.465 25 S N 1.219 116.934 115.700 0.025 0.000 2.532 25 S HA 0.820 5.290 4.470 0.000 0.000 0.301 25 S C -1.036 173.496 174.600 -0.114 0.000 1.083 25 S CA -0.800 57.368 58.200 -0.052 0.000 1.025 25 S CB 1.994 65.159 63.200 -0.058 0.000 1.056 25 S HN 0.526 nan 8.310 nan 0.000 0.494 26 V N -0.506 119.327 119.914 -0.134 0.000 2.789 26 V HA 1.026 5.146 4.120 0.000 0.000 0.311 26 V C -0.438 175.657 176.094 0.001 0.000 1.073 26 V CA -1.073 61.123 62.300 -0.174 0.000 0.921 26 V CB 1.193 32.937 31.823 -0.133 0.000 1.009 26 V HN 0.993 nan 8.190 nan 0.000 0.426 27 A N 4.105 126.808 122.820 -0.195 0.000 2.350 27 A HA 0.916 5.236 4.320 0.000 0.000 0.324 27 A C -1.036 176.444 177.584 -0.174 0.000 1.118 27 A CA -0.718 51.210 52.037 -0.182 0.000 0.783 27 A CB 1.613 20.283 19.000 -0.550 0.000 1.236 27 A HN 1.609 nan 8.150 nan 0.000 0.457 28 L N 2.153 123.179 121.223 -0.327 0.000 2.305 28 L HA 0.617 4.957 4.340 0.000 0.000 0.284 28 L C -0.050 176.747 176.870 -0.121 0.000 1.013 28 L CA -0.055 54.482 54.840 -0.504 0.000 0.819 28 L CB 1.217 42.523 42.059 -1.255 0.000 1.227 28 L HN 0.812 nan 8.230 nan 0.000 0.417 29 E N 2.350 122.596 120.200 0.076 0.000 2.227 29 E HA 0.498 4.848 4.350 0.000 0.000 0.268 29 E C -1.224 175.499 176.600 0.205 0.000 0.907 29 E CA -0.860 55.630 56.400 0.149 0.000 0.786 29 E CB 1.764 31.579 29.700 0.191 0.000 1.191 29 E HN 0.476 nan 8.360 nan 0.000 0.411 30 S N 3.393 119.165 115.700 0.121 0.000 2.452 30 S HA 0.180 4.650 4.470 0.000 0.000 0.284 30 S C 1.028 175.581 174.600 -0.078 0.000 1.171 30 S CA -0.792 57.359 58.200 -0.082 0.000 1.064 30 S CB 0.251 63.403 63.200 -0.079 0.000 0.967 30 S HN 0.574 nan 8.310 nan 0.000 0.484 31 I N 3.882 124.379 120.570 -0.122 0.000 2.439 31 I HA -0.048 4.122 4.170 0.000 0.000 0.251 31 I C 1.792 177.868 176.117 -0.068 0.000 1.139 31 I CA 0.941 62.204 61.300 -0.061 0.000 1.438 31 I CB -1.090 36.883 38.000 -0.045 0.000 1.085 31 I HN 0.638 nan 8.210 nan 0.000 0.427 32 D N 1.465 121.799 120.400 -0.110 0.000 2.149 32 D HA -0.130 4.510 4.640 0.000 0.000 0.198 32 D C 2.070 178.354 176.300 -0.026 0.000 0.990 32 D CA 1.645 55.611 54.000 -0.058 0.000 0.839 32 D CB 0.175 40.954 40.800 -0.036 0.000 0.948 32 D HN 0.343 nan 8.370 nan 0.000 0.460 33 A N 0.112 122.914 122.820 -0.030 0.000 2.147 33 A HA 0.109 4.429 4.320 0.000 0.000 0.211 33 A C 0.893 178.477 177.584 0.001 0.000 1.160 33 A CA 0.051 52.086 52.037 -0.003 0.000 0.781 33 A CB 0.041 19.046 19.000 0.007 0.000 0.842 33 A HN 0.038 nan 8.150 nan 0.000 0.475 34 M N -0.678 118.920 119.600 -0.003 0.000 2.249 34 M HA -0.156 4.325 4.480 0.000 0.000 0.198 34 M C -0.699 175.614 176.300 0.022 0.000 0.394 34 M CA 1.144 56.449 55.300 0.009 0.000 0.427 34 M CB -2.270 30.333 32.600 0.006 0.000 1.307 34 M HN 0.508 nan 8.290 nan 0.000 0.924 35 K N -0.915 119.504 120.400 0.031 0.000 2.477 35 K HA 0.547 4.867 4.320 0.000 0.000 0.255 35 K C 0.012 176.648 176.600 0.060 0.000 0.952 35 K CA -0.724 55.588 56.287 0.041 0.000 0.826 35 K CB 1.767 34.286 32.500 0.032 0.000 1.331 35 K HN 0.035 nan 8.250 nan 0.000 0.437 36 T N 2.747 117.339 114.554 0.065 0.000 2.779 36 T HA 0.106 4.456 4.350 0.000 0.000 0.296 36 T C 1.378 176.104 174.700 0.043 0.000 0.938 36 T CA -0.281 61.860 62.100 0.068 0.000 1.119 36 T CB 0.274 69.187 68.868 0.075 0.000 0.891 36 T HN 0.334 nan 8.240 nan 0.000 0.526 37 I N 1.755 122.342 120.570 0.028 0.000 2.400 37 I HA 0.206 4.376 4.170 0.000 0.000 0.248 37 I C 1.160 177.279 176.117 0.003 0.000 1.109 37 I CA 1.091 62.398 61.300 0.011 0.000 1.425 37 I CB -0.364 37.635 38.000 -0.002 0.000 1.094 37 I HN 0.691 nan 8.210 nan 0.000 0.425 38 E N 0.152 120.351 120.200 -0.002 0.000 2.388 38 E HA 0.300 4.650 4.350 0.000 0.000 0.280 38 E C -1.360 175.331 176.600 0.152 0.000 1.019 38 E CA -0.436 56.012 56.400 0.080 0.000 0.806 38 E CB 1.859 31.651 29.700 0.153 0.000 1.246 38 E HN 0.098 nan 8.360 nan 0.000 0.443 39 E N 3.134 123.421 120.200 0.145 0.000 2.222 39 E HA 0.520 4.870 4.350 0.000 0.000 0.267 39 E C -0.477 176.175 176.600 0.087 0.000 0.884 39 E CA -0.748 55.735 56.400 0.138 0.000 0.764 39 E CB 2.186 31.910 29.700 0.039 0.000 1.169 39 E HN 0.437 nan 8.360 nan 0.000 0.413 40 I N -1.462 119.109 120.570 0.003 0.000 2.785 40 I HA 0.651 4.821 4.170 0.000 0.000 0.302 40 I C -0.552 175.492 176.117 -0.122 0.000 1.069 40 I CA -0.726 60.501 61.300 -0.123 0.000 1.045 40 I CB 2.428 40.231 38.000 -0.329 0.000 1.236 40 I HN 0.301 nan 8.210 nan 0.000 0.429 41 T N 5.096 119.589 114.554 -0.102 0.000 2.829 41 T HA 0.614 4.964 4.350 0.000 0.000 0.280 41 T C -1.018 173.638 174.700 -0.074 0.000 0.999 41 T CA -0.555 61.498 62.100 -0.078 0.000 0.983 41 T CB 1.292 70.120 68.868 -0.066 0.000 0.968 41 T HN 0.623 nan 8.240 nan 0.000 0.446 42 I N 4.113 124.657 120.570 -0.043 0.000 2.465 42 I HA 0.729 4.899 4.170 0.000 0.000 0.291 42 I C -0.155 175.967 176.117 0.010 0.000 1.014 42 I CA -1.017 60.267 61.300 -0.027 0.000 1.093 42 I CB 1.410 39.394 38.000 -0.027 0.000 1.267 42 I HN 0.765 nan 8.210 nan 0.000 0.431 43 A N 6.378 129.193 122.820 -0.007 0.000 2.415 43 A HA 0.642 4.962 4.320 0.000 0.000 0.309 43 A C 0.729 178.327 177.584 0.022 0.000 1.356 43 A CA 0.645 52.681 52.037 -0.003 0.000 0.998 43 A CB -0.751 18.237 19.000 -0.019 0.000 1.145 43 A HN 1.456 nan 8.150 nan 0.000 0.545 44 G N 2.065 110.904 108.800 0.065 0.000 2.512 44 G HA2 -0.147 3.813 3.960 0.000 0.000 0.254 44 G HA3 -0.147 3.813 3.960 0.000 0.000 0.254 44 G C 0.271 175.194 174.900 0.038 0.000 1.199 44 G CA -0.036 45.103 45.100 0.065 0.000 0.941 44 G HN 1.359 nan 8.290 nan 0.000 0.569 45 S N 0.787 116.496 115.700 0.015 0.000 2.537 45 S HA 0.733 5.203 4.470 0.000 0.000 0.275 45 S C 0.618 175.213 174.600 -0.008 0.000 1.272 45 S CA 0.739 58.937 58.200 -0.004 0.000 1.050 45 S CB 1.104 64.302 63.200 -0.003 0.000 0.961 45 S HN 2.166 nan 8.310 nan 0.000 0.496 46 G N 2.147 110.938 108.800 -0.016 0.000 2.328 46 G HA2 0.368 4.328 3.960 0.000 0.000 0.295 46 G HA3 0.368 4.328 3.960 0.000 0.000 0.295 46 G C -2.077 172.803 174.900 -0.033 0.000 1.413 46 G CA -0.853 44.233 45.100 -0.023 0.000 0.817 46 G HN 0.399 nan 8.290 nan 0.000 0.546 47 K N -0.347 120.028 120.400 -0.041 0.000 2.098 47 K HA 0.881 5.201 4.320 0.000 0.000 0.258 47 K C -0.181 176.378 176.600 -0.070 0.000 0.973 47 K CA -0.257 55.998 56.287 -0.053 0.000 0.898 47 K CB 1.831 34.303 32.500 -0.048 0.000 1.057 47 K HN 1.334 nan 8.250 nan 0.000 0.447 48 A N 0.717 123.480 122.820 -0.095 0.000 2.566 48 A HA 0.502 4.822 4.320 0.000 0.000 0.297 48 A C -0.922 176.558 177.584 -0.173 0.000 1.059 48 A CA -0.719 51.234 52.037 -0.141 0.000 0.691 48 A CB 1.125 20.012 19.000 -0.188 0.000 1.282 48 A HN 0.647 nan 8.150 nan 0.000 0.401 49 S N 0.877 116.481 115.700 -0.160 0.000 2.501 49 S HA 0.838 5.308 4.470 0.000 0.000 0.301 49 S C -0.401 174.083 174.600 -0.194 0.000 1.096 49 S CA -0.550 57.575 58.200 -0.125 0.000 1.063 49 S CB 0.682 63.861 63.200 -0.035 0.000 1.042 49 S HN 0.465 nan 8.310 nan 0.000 0.494 50 F N 1.786 121.710 119.950 -0.043 0.000 2.485 50 F HA 0.283 4.810 4.527 -0.000 0.000 0.327 50 F C 1.604 177.372 175.800 -0.054 0.000 1.203 50 F CA 0.030 58.000 58.000 -0.051 0.000 1.295 50 F CB 0.346 39.308 39.000 -0.064 0.000 1.191 50 F HN 0.592 nan 8.300 nan 0.000 0.588 51 S N 2.904 118.694 115.700 0.150 0.000 2.563 51 S HA 0.073 4.543 4.470 0.000 0.000 0.284 51 S C -2.248 172.371 174.600 0.032 0.000 1.331 51 S CA -0.933 57.300 58.200 0.056 0.000 1.047 51 S CB -0.203 63.018 63.200 0.034 0.000 0.859 51 S HN 0.270 nan 8.310 nan 0.000 0.514 52 P HA 0.178 nan 4.420 nan 0.000 0.271 52 P C -0.845 176.398 177.300 -0.097 0.000 1.216 52 P CA -0.156 62.925 63.100 -0.032 0.000 0.776 52 P CB 0.342 32.025 31.700 -0.030 0.000 0.881 53 L N 2.504 123.638 121.223 -0.147 0.000 2.312 53 L HA 0.355 4.695 4.340 0.000 0.000 0.281 53 L C 0.833 177.440 176.870 -0.438 0.000 1.070 53 L CA -0.124 54.508 54.840 -0.347 0.000 0.805 53 L CB 0.798 42.598 42.059 -0.431 0.000 1.174 53 L HN 0.302 nan 8.230 nan 0.000 0.434 54 T N 2.583 116.798 114.554 -0.564 0.000 2.797 54 T HA 0.599 4.949 4.350 0.000 0.000 0.279 54 T C -0.711 173.587 174.700 -0.670 0.000 0.991 54 T CA -0.279 61.570 62.100 -0.418 0.000 0.979 54 T CB 0.743 69.476 68.868 -0.224 0.000 0.943 54 T HN 0.102 nan 8.240 nan 0.000 0.444 55 F N 1.485 121.361 119.950 -0.123 0.000 2.495 55 F HA 0.438 4.965 4.527 0.000 0.000 0.327 55 F C 1.493 177.235 175.800 -0.096 0.000 1.103 55 F CA -0.978 56.921 58.000 -0.168 0.000 0.949 55 F CB 2.063 40.937 39.000 -0.211 0.000 1.142 55 F HN 0.623 nan 8.300 nan 0.000 0.457 56 T N -3.191 111.415 114.554 0.086 0.000 3.040 56 T HA 0.209 4.559 4.350 0.000 0.000 0.266 56 T C 0.262 175.011 174.700 0.081 0.000 1.005 56 T CA 0.297 62.435 62.100 0.062 0.000 0.906 56 T CB -0.103 68.782 68.868 0.029 0.000 1.082 56 T HN 0.653 nan 8.240 nan 0.000 0.531 57 T N 0.141 114.768 114.554 0.121 0.000 2.916 57 T HA 0.663 5.013 4.350 0.000 0.000 0.305 57 T C -0.226 174.549 174.700 0.124 0.000 1.119 57 T CA -0.539 61.631 62.100 0.117 0.000 1.008 57 T CB 1.753 70.707 68.868 0.143 0.000 1.129 57 T HN 0.521 nan 8.240 nan 0.000 0.480 58 V N 0.449 120.363 119.914 0.001 0.000 2.924 58 V HA 0.883 5.003 4.120 0.000 0.000 0.305 58 V C 0.828 176.895 176.094 -0.045 0.000 1.073 58 V CA 0.619 62.848 62.300 -0.118 0.000 1.098 58 V CB 0.179 31.857 31.823 -0.242 0.000 1.000 58 V HN 1.782 nan 8.190 nan 0.000 0.484 59 G N 2.578 111.280 108.800 -0.163 0.000 2.359 59 G HA2 0.344 4.304 3.960 0.000 0.000 0.293 59 G HA3 0.344 4.304 3.960 0.000 0.000 0.293 59 G C -1.542 173.125 174.900 -0.387 0.000 1.300 59 G CA -0.299 44.644 45.100 -0.260 0.000 0.888 59 G HN 1.147 nan 8.290 nan 0.000 0.541 60 Q N -0.469 119.044 119.800 -0.479 0.000 2.333 60 Q HA 0.716 5.056 4.340 0.000 0.000 0.267 60 Q C -1.716 173.906 176.000 -0.630 0.000 1.012 60 Q CA -0.821 54.794 55.803 -0.313 0.000 0.824 60 Q CB 1.413 30.100 28.738 -0.084 0.000 1.290 60 Q HN 0.524 nan 8.270 nan 0.000 0.449 61 Y N 1.229 121.545 120.300 0.027 0.000 2.376 61 Y HA 0.435 4.985 4.550 -0.000 0.000 0.340 61 Y C -0.339 175.549 175.900 -0.021 0.000 0.965 61 Y CA -0.730 57.378 58.100 0.012 0.000 1.078 61 Y CB 2.606 41.176 38.460 0.185 0.000 1.193 61 Y HN 0.454 nan 8.280 nan 0.000 0.452 62 T N 3.567 118.043 114.554 -0.129 0.000 2.807 62 T HA 0.600 4.950 4.350 0.000 0.000 0.279 62 T C -1.209 173.277 174.700 -0.357 0.000 0.993 62 T CA -0.762 61.275 62.100 -0.106 0.000 0.970 62 T CB 0.476 69.306 68.868 -0.063 0.000 0.950 62 T HN 0.402 nan 8.240 nan 0.000 0.441 63 Y N 1.193 121.553 120.300 0.100 0.000 2.634 63 Y HA 0.739 5.289 4.550 -0.000 0.000 0.340 63 Y C 0.406 176.363 175.900 0.095 0.000 1.058 63 Y CA -1.486 56.664 58.100 0.084 0.000 1.081 63 Y CB 1.856 40.351 38.460 0.059 0.000 1.295 63 Y HN 0.580 nan 8.280 nan 0.000 0.487 64 R N -0.416 120.250 120.500 0.277 0.000 2.799 64 R HA 0.935 5.275 4.340 0.000 0.000 0.270 64 R C -2.398 174.083 176.300 0.301 0.000 1.010 64 R CA -0.999 55.266 56.100 0.275 0.000 0.916 64 R CB 1.852 32.292 30.300 0.234 0.000 1.228 64 R HN 0.411 nan 8.270 nan 0.000 0.469 65 V N 1.955 122.100 119.914 0.385 0.000 2.638 65 V HA 0.560 4.680 4.120 0.000 0.000 0.306 65 V C -1.392 175.086 176.094 0.641 0.000 1.052 65 V CA -0.594 61.944 62.300 0.397 0.000 0.885 65 V CB 1.440 33.479 31.823 0.361 0.000 0.999 65 V HN 0.846 nan 8.190 nan 0.000 0.424 66 Y N 1.539 122.050 120.300 0.352 0.000 2.655 66 Y HA 0.745 5.295 4.550 -0.000 0.000 0.336 66 Y C -0.726 175.074 175.900 -0.168 0.000 1.154 66 Y CA -1.276 56.972 58.100 0.247 0.000 1.055 66 Y CB 1.744 40.309 38.460 0.175 0.000 1.295 66 Y HN 0.543 nan 8.280 nan 0.000 0.465 67 Q N 2.546 122.144 119.800 -0.336 0.000 2.271 67 Q HA 0.374 4.714 4.340 0.000 0.000 0.258 67 Q C -0.956 175.019 176.000 -0.043 0.000 0.936 67 Q CA -0.990 54.515 55.803 -0.495 0.000 0.909 67 Q CB 1.143 29.454 28.738 -0.711 0.000 1.253 67 Q HN 0.573 nan 8.270 nan 0.000 0.440 68 K N 3.624 123.985 120.400 -0.065 0.000 2.219 68 K HA 0.292 4.612 4.320 0.000 0.000 0.258 68 K C -2.329 174.331 176.600 0.099 0.000 1.008 68 K CA -1.601 54.732 56.287 0.076 0.000 0.928 68 K CB -0.039 32.471 32.500 0.018 0.000 0.983 68 K HN 0.557 nan 8.250 nan 0.000 0.484 69 P HA -0.066 nan 4.420 nan 0.000 0.266 69 P C -0.232 177.113 177.300 0.074 0.000 1.193 69 P CA 0.258 63.416 63.100 0.097 0.000 0.770 69 P CB 0.422 32.167 31.700 0.074 0.000 0.836 70 S N 1.659 117.420 115.700 0.103 0.000 2.510 70 S HA -0.001 4.469 4.470 0.000 0.000 0.279 70 S C 1.295 175.864 174.600 -0.052 0.000 1.284 70 S CA -0.197 58.022 58.200 0.030 0.000 1.059 70 S CB 0.259 63.562 63.200 0.173 0.000 0.901 70 S HN 0.350 nan 8.310 nan 0.000 0.491 71 Q N 3.601 123.305 119.800 -0.160 0.000 2.079 71 Q HA 0.038 4.378 4.340 0.000 0.000 0.200 71 Q C 0.572 176.518 176.000 -0.091 0.000 0.974 71 Q CA 1.173 56.906 55.803 -0.117 0.000 0.840 71 Q CB -0.002 28.644 28.738 -0.153 0.000 0.898 71 Q HN 0.738 nan 8.270 nan 0.000 0.430 72 N N 0.787 119.401 118.700 -0.144 0.000 2.405 72 N HA -0.032 4.708 4.740 0.000 0.000 0.260 72 N C -0.156 175.413 175.510 0.097 0.000 1.152 72 N CA 0.135 53.172 53.050 -0.022 0.000 0.948 72 N CB 0.621 39.092 38.487 -0.027 0.000 1.111 72 N HN 0.020 nan 8.380 nan 0.000 0.485 73 K N 2.131 122.576 120.400 0.074 0.000 2.504 73 K HA -0.039 4.281 4.320 0.000 0.000 0.195 73 K C 0.235 176.886 176.600 0.085 0.000 1.036 73 K CA 0.413 56.746 56.287 0.078 0.000 0.984 73 K CB 0.248 32.773 32.500 0.042 0.000 0.788 73 K HN 0.539 nan 8.250 nan 0.000 0.488 74 D N -0.155 120.304 120.400 0.098 0.000 2.350 74 D HA -0.084 4.556 4.640 0.000 0.000 0.216 74 D C 0.064 176.277 176.300 -0.145 0.000 0.968 74 D CA 0.866 54.844 54.000 -0.037 0.000 0.894 74 D CB -0.005 40.729 40.800 -0.110 0.000 0.909 74 D HN 0.220 nan 8.370 nan 0.000 0.520 75 Y N -0.385 119.970 120.300 0.092 0.000 2.509 75 Y HA 0.377 4.927 4.550 -0.000 0.000 0.341 75 Y C 0.307 176.301 175.900 0.156 0.000 1.038 75 Y CA -1.415 56.783 58.100 0.163 0.000 1.089 75 Y CB 1.420 40.086 38.460 0.343 0.000 1.241 75 Y HN -0.387 nan 8.280 nan 0.000 0.468 76 Q N 2.147 122.121 119.800 0.290 0.000 2.340 76 Q HA 0.640 4.980 4.340 0.000 0.000 0.259 76 Q C -0.794 175.349 176.000 0.239 0.000 0.964 76 Q CA -0.596 55.334 55.803 0.212 0.000 0.900 76 Q CB 1.256 30.072 28.738 0.130 0.000 1.228 76 Q HN 0.753 nan 8.270 nan 0.000 0.449 77 A N 3.853 126.820 122.820 0.245 0.000 2.466 77 A HA 0.146 4.466 4.320 0.000 0.000 0.238 77 A C -0.050 177.611 177.584 0.128 0.000 1.074 77 A CA -0.135 52.022 52.037 0.199 0.000 0.774 77 A CB 0.112 19.233 19.000 0.202 0.000 1.015 77 A HN 0.845 nan 8.150 nan 0.000 0.498 78 D N 0.961 121.424 120.400 0.104 0.000 2.383 78 D HA 0.123 4.763 4.640 0.000 0.000 0.252 78 D C 1.387 177.809 176.300 0.203 0.000 1.166 78 D CA 0.899 55.006 54.000 0.178 0.000 0.879 78 D CB 0.810 41.792 40.800 0.303 0.000 1.164 78 D HN 0.551 nan 8.370 nan 0.000 0.462 79 T N 0.090 114.745 114.554 0.168 0.000 3.144 79 T HA 0.029 4.379 4.350 0.000 0.000 0.249 79 T C 1.055 175.852 174.700 0.161 0.000 1.089 79 T CA -0.392 61.797 62.100 0.147 0.000 0.989 79 T CB -0.107 68.813 68.868 0.087 0.000 0.992 79 T HN 0.290 nan 8.240 nan 0.000 0.540 80 T N 2.122 116.804 114.554 0.214 0.000 2.928 80 T HA 0.368 4.718 4.350 0.000 0.000 0.305 80 T C -0.293 174.531 174.700 0.206 0.000 1.035 80 T CA -0.217 61.948 62.100 0.108 0.000 1.145 80 T CB 0.161 69.042 68.868 0.022 0.000 0.963 80 T HN 0.185 nan 8.240 nan 0.000 0.545 81 V N 6.377 126.291 119.914 -0.000 0.000 2.513 81 V HA 0.555 4.675 4.120 0.000 0.000 0.299 81 V C -0.514 175.519 176.094 -0.102 0.000 1.035 81 V CA -0.791 61.587 62.300 0.131 0.000 0.889 81 V CB 1.380 33.254 31.823 0.084 0.000 0.988 81 V HN 0.827 nan 8.190 nan 0.000 0.440 82 F N 1.827 121.900 119.950 0.205 0.000 2.458 82 F HA 0.481 5.008 4.527 -0.000 0.000 0.336 82 F C 0.377 176.257 175.800 0.132 0.000 1.114 82 F CA -0.705 57.370 58.000 0.125 0.000 0.987 82 F CB 1.456 40.509 39.000 0.087 0.000 1.130 82 F HN 0.410 nan 8.300 nan 0.000 0.458 83 D N 2.626 123.168 120.400 0.237 0.000 2.264 83 D HA 0.420 5.060 4.640 0.000 0.000 0.250 83 D C -0.687 175.738 176.300 0.208 0.000 1.113 83 D CA 0.071 54.183 54.000 0.187 0.000 0.871 83 D CB 2.121 42.985 40.800 0.108 0.000 1.167 83 D HN 0.102 nan 8.370 nan 0.000 0.447 84 V N 3.343 123.386 119.914 0.215 0.000 2.483 84 V HA 0.269 4.389 4.120 0.000 0.000 0.297 84 V C -0.540 175.699 176.094 0.241 0.000 1.027 84 V CA -0.807 61.618 62.300 0.209 0.000 0.855 84 V CB 1.667 33.609 31.823 0.200 0.000 0.995 84 V HN 0.283 nan 8.190 nan 0.000 0.424 85 L N 5.612 126.941 121.223 0.177 0.000 2.307 85 L HA 0.646 4.986 4.340 0.000 0.000 0.284 85 L C -0.164 176.812 176.870 0.176 0.000 1.023 85 L CA -0.284 54.659 54.840 0.170 0.000 0.810 85 L CB 1.976 44.088 42.059 0.087 0.000 1.231 85 L HN 0.425 nan 8.230 nan 0.000 0.423 86 V N 3.921 123.970 119.914 0.226 0.000 2.357 86 V HA 0.311 4.431 4.120 0.000 0.000 0.284 86 V C -1.037 175.132 176.094 0.126 0.000 1.018 86 V CA -0.800 61.579 62.300 0.132 0.000 0.841 86 V CB 1.263 33.131 31.823 0.075 0.000 0.991 86 V HN 0.499 nan 8.190 nan 0.000 0.437 87 Y N 5.250 125.507 120.300 -0.070 0.000 2.353 87 Y HA 0.636 5.186 4.550 0.000 0.000 0.340 87 Y C -0.296 175.528 175.900 -0.127 0.000 0.972 87 Y CA -1.028 57.014 58.100 -0.097 0.000 1.157 87 Y CB 1.658 40.074 38.460 -0.072 0.000 1.157 87 Y HN 0.399 nan 8.280 nan 0.000 0.495 88 V N 6.830 126.395 119.914 -0.582 0.000 2.370 88 V HA 0.603 4.723 4.120 0.000 0.000 0.283 88 V C 0.058 175.682 176.094 -0.783 0.000 1.023 88 V CA -0.211 61.768 62.300 -0.535 0.000 0.857 88 V CB 1.117 32.769 31.823 -0.285 0.000 0.985 88 V HN 0.926 nan 8.190 nan 0.000 0.443 89 T N 3.553 117.693 114.554 -0.690 0.000 2.626 89 T HA 0.594 4.945 4.350 0.000 0.000 0.299 89 T C -1.835 172.518 174.700 -0.578 0.000 1.181 89 T CA -0.354 61.348 62.100 -0.664 0.000 1.053 89 T CB 1.187 69.699 68.868 -0.594 0.000 1.566 89 T HN 0.313 nan 8.240 nan 0.000 0.486 90 Y N 1.955 122.200 120.300 -0.092 0.000 2.361 90 Y HA 0.472 5.022 4.550 0.000 0.000 0.332 90 Y C 0.784 176.671 175.900 -0.022 0.000 1.101 90 Y CA -0.851 57.223 58.100 -0.043 0.000 1.137 90 Y CB 0.895 39.341 38.460 -0.023 0.000 1.207 90 Y HN 0.716 nan 8.280 nan 0.000 0.463 91 D N -0.003 120.484 120.400 0.146 0.000 2.478 91 D HA 0.018 4.658 4.640 0.000 0.000 0.274 91 D C 0.795 177.148 176.300 0.088 0.000 1.234 91 D CA -0.383 53.672 54.000 0.090 0.000 1.069 91 D CB 0.245 41.081 40.800 0.060 0.000 1.113 91 D HN 0.744 nan 8.370 nan 0.000 0.571 92 E N -1.125 119.110 120.200 0.058 0.000 2.338 92 E HA -0.160 4.190 4.350 0.000 0.000 0.197 92 E C 0.140 176.759 176.600 0.031 0.000 1.007 92 E CA 0.868 57.294 56.400 0.043 0.000 0.849 92 E CB -0.267 29.452 29.700 0.032 0.000 0.774 92 E HN 0.315 nan 8.360 nan 0.000 0.506 93 D N 0.081 120.502 120.400 0.035 0.000 2.349 93 D HA 0.107 4.748 4.640 0.000 0.000 0.214 93 D C 1.050 177.358 176.300 0.013 0.000 1.063 93 D CA 0.726 54.738 54.000 0.021 0.000 0.847 93 D CB 0.942 41.756 40.800 0.022 0.000 0.933 93 D HN 0.399 nan 8.370 nan 0.000 0.513 94 G N 0.942 109.760 108.800 0.029 0.000 2.141 94 G HA2 -0.253 3.707 3.960 0.000 0.000 0.242 94 G HA3 -0.253 3.707 3.960 0.000 0.000 0.242 94 G C 0.448 175.404 174.900 0.093 0.000 0.982 94 G CA 0.208 45.297 45.100 -0.018 0.000 0.662 94 G HN 0.279 nan 8.290 nan 0.000 0.527 95 T N 1.155 115.795 114.554 0.144 0.000 2.817 95 T HA 0.499 4.849 4.350 0.000 0.000 0.293 95 T C 0.399 175.232 174.700 0.222 0.000 0.964 95 T CA -0.342 61.854 62.100 0.159 0.000 1.085 95 T CB 1.862 70.780 68.868 0.083 0.000 0.921 95 T HN 0.490 nan 8.240 nan 0.000 0.502 96 L N 6.190 127.533 121.223 0.200 0.000 2.477 96 L HA 0.399 4.739 4.340 0.000 0.000 0.272 96 L C -0.181 176.668 176.870 -0.035 0.000 1.157 96 L CA 0.321 55.164 54.840 0.004 0.000 0.889 96 L CB -0.126 41.935 42.059 0.003 0.000 1.158 96 L HN 0.522 nan 8.230 nan 0.000 0.473 97 V N 2.453 122.303 119.914 -0.107 0.000 3.040 97 V HA 1.008 5.128 4.120 0.000 0.000 0.312 97 V C -0.431 175.588 176.094 -0.125 0.000 1.115 97 V CA -0.539 61.718 62.300 -0.072 0.000 0.998 97 V CB 1.496 33.296 31.823 -0.039 0.000 1.042 97 V HN 0.996 nan 8.190 nan 0.000 0.433 98 A N 1.706 124.480 122.820 -0.077 0.000 2.319 98 A HA 0.772 5.092 4.320 0.000 0.000 0.310 98 A C -0.410 177.150 177.584 -0.040 0.000 1.152 98 A CA -0.660 51.315 52.037 -0.104 0.000 0.783 98 A CB 1.690 20.642 19.000 -0.080 0.000 1.184 98 A HN 1.172 nan 8.150 nan 0.000 0.474 99 K N 2.574 122.965 120.400 -0.015 0.000 2.235 99 K HA 0.648 4.968 4.320 0.000 0.000 0.266 99 K C -1.212 175.420 176.600 0.054 0.000 0.980 99 K CA -0.334 55.976 56.287 0.039 0.000 0.849 99 K CB 1.173 33.725 32.500 0.087 0.000 1.098 99 K HN 0.775 nan 8.250 nan 0.000 0.445 100 V N 5.770 125.712 119.914 0.045 0.000 2.459 100 V HA 0.593 4.713 4.120 0.000 0.000 0.295 100 V C -0.114 176.012 176.094 0.053 0.000 1.029 100 V CA -0.771 61.561 62.300 0.053 0.000 0.874 100 V CB 1.414 33.262 31.823 0.041 0.000 0.985 100 V HN 0.844 nan 8.190 nan 0.000 0.438 101 I N 4.056 124.665 120.570 0.066 0.000 2.499 101 I HA 0.542 4.712 4.170 0.000 0.000 0.288 101 I C -0.159 176.005 176.117 0.078 0.000 1.048 101 I CA -0.241 61.094 61.300 0.059 0.000 1.062 101 I CB 2.409 40.438 38.000 0.048 0.000 1.238 101 I HN 0.709 nan 8.210 nan 0.000 0.426 102 S N 6.213 121.960 115.700 0.078 0.000 2.536 102 S HA 0.837 5.307 4.470 0.000 0.000 0.298 102 S C -0.616 174.076 174.600 0.152 0.000 1.083 102 S CA -0.974 57.300 58.200 0.123 0.000 0.995 102 S CB 2.309 65.562 63.200 0.089 0.000 1.058 102 S HN 0.652 nan 8.310 nan 0.000 0.488 103 R N 0.417 121.043 120.500 0.210 0.000 2.707 103 R HA 0.465 4.805 4.340 0.000 0.000 0.272 103 R C -0.990 175.402 176.300 0.153 0.000 1.011 103 R CA -0.959 55.242 56.100 0.169 0.000 0.893 103 R CB 1.780 32.126 30.300 0.077 0.000 1.233 103 R HN 0.607 nan 8.270 nan 0.000 0.464 104 R N 0.886 121.371 120.500 -0.026 0.000 2.623 104 R HA 0.153 4.493 4.340 0.000 0.000 0.271 104 R C 0.124 176.316 176.300 -0.179 0.000 1.043 104 R CA 0.060 55.938 56.100 -0.370 0.000 1.083 104 R CB 0.433 30.519 30.300 -0.357 0.000 0.974 104 R HN 0.652 nan 8.270 nan 0.000 0.436 105 A N 1.976 124.680 122.820 -0.193 0.000 2.546 105 A HA 0.327 4.647 4.320 0.000 0.000 0.243 105 A C 1.442 178.980 177.584 -0.076 0.000 1.063 105 A CA 0.765 52.751 52.037 -0.085 0.000 0.757 105 A CB -0.352 18.608 19.000 -0.068 0.000 0.991 105 A HN 0.951 nan 8.150 nan 0.000 0.503 106 G N 2.148 110.922 108.800 -0.044 0.000 2.253 106 G HA2 -0.215 3.745 3.960 0.000 0.000 0.251 106 G HA3 -0.215 3.745 3.960 0.000 0.000 0.251 106 G C 0.018 174.898 174.900 -0.033 0.000 0.998 106 G CA 0.504 45.582 45.100 -0.037 0.000 0.621 106 G HN 0.836 nan 8.290 nan 0.000 0.524 107 D N 0.477 120.853 120.400 -0.039 0.000 2.264 107 D HA 0.588 5.228 4.640 0.000 0.000 0.249 107 D C 1.337 177.631 176.300 -0.011 0.000 1.070 107 D CA 0.652 54.636 54.000 -0.026 0.000 0.912 107 D CB 1.042 41.823 40.800 -0.031 0.000 1.193 107 D HN 0.459 nan 8.370 nan 0.000 0.427 108 E N 0.539 120.735 120.200 -0.007 0.000 2.102 108 E HA 0.006 4.357 4.350 0.000 0.000 0.190 108 E C 0.776 177.378 176.600 0.004 0.000 0.971 108 E CA 0.508 56.906 56.400 -0.003 0.000 0.821 108 E CB -0.601 29.096 29.700 -0.006 0.000 0.777 108 E HN 0.456 nan 8.360 nan 0.000 0.460 109 E N 0.734 120.938 120.200 0.006 0.000 2.373 109 E HA 0.344 4.694 4.350 0.000 0.000 0.267 109 E C -0.176 176.441 176.600 0.027 0.000 1.032 109 E CA -0.380 56.028 56.400 0.013 0.000 0.889 109 E CB 0.788 30.494 29.700 0.011 0.000 0.984 109 E HN 0.313 nan 8.360 nan 0.000 0.425 110 K N 1.387 121.805 120.400 0.031 0.000 2.319 110 K HA 0.416 4.737 4.320 0.000 0.000 0.265 110 K C 0.373 177.008 176.600 0.058 0.000 1.000 110 K CA 0.082 56.397 56.287 0.047 0.000 0.943 110 K CB 1.171 33.691 32.500 0.035 0.000 0.950 110 K HN 0.822 nan 8.250 nan 0.000 0.485 111 S N -0.536 115.217 115.700 0.088 0.000 2.533 111 S HA 0.605 5.075 4.470 0.000 0.000 0.271 111 S C -0.834 173.803 174.600 0.061 0.000 1.143 111 S CA -0.296 57.964 58.200 0.099 0.000 0.891 111 S CB 1.484 64.792 63.200 0.179 0.000 1.105 111 S HN 1.015 nan 8.310 nan 0.000 0.468 112 A N 3.595 126.405 122.820 -0.016 0.000 2.445 112 A HA 0.512 4.832 4.320 0.000 0.000 0.242 112 A C 0.186 177.560 177.584 -0.351 0.000 1.075 112 A CA -0.238 51.722 52.037 -0.128 0.000 0.777 112 A CB -0.303 18.631 19.000 -0.110 0.000 1.013 112 A HN 0.859 nan 8.150 nan 0.000 0.493 113 I N 2.398 122.622 120.570 -0.576 0.000 2.363 113 I HA 0.248 4.418 4.170 0.000 0.000 0.292 113 I C 0.508 176.041 176.117 -0.973 0.000 1.075 113 I CA 0.419 60.953 61.300 -1.277 0.000 1.333 113 I CB 0.140 37.626 38.000 -0.855 0.000 1.415 113 I HN 0.726 nan 8.210 nan 0.000 0.502 114 T N 2.743 116.652 114.554 -1.075 0.000 2.916 114 T HA 0.667 5.017 4.350 0.000 0.000 0.298 114 T C -0.782 173.567 174.700 -0.586 0.000 1.031 114 T CA -0.710 61.044 62.100 -0.577 0.000 0.993 114 T CB 1.426 70.154 68.868 -0.233 0.000 1.045 114 T HN 0.107 nan 8.240 nan 0.000 0.454 115 F N 0.979 120.929 119.950 -0.001 0.000 2.532 115 F HA 0.661 5.188 4.527 0.000 0.000 0.321 115 F C 0.494 176.263 175.800 -0.051 0.000 1.089 115 F CA -1.060 56.956 58.000 0.026 0.000 0.926 115 F CB 2.590 41.591 39.000 0.001 0.000 1.168 115 F HN 0.511 nan 8.300 nan 0.000 0.459 116 K N 3.115 123.598 120.400 0.139 0.000 2.753 116 K HA 0.332 4.652 4.320 0.000 0.000 0.185 116 K C -2.835 173.758 176.600 -0.012 0.000 1.071 116 K CA -1.743 54.559 56.287 0.024 0.000 0.999 116 K CB 1.183 33.705 32.500 0.037 0.000 1.244 116 K HN 0.167 nan 8.250 nan 0.000 0.594 117 P HA -0.004 nan 4.420 nan 0.000 0.268 117 P C -0.698 176.630 177.300 0.046 0.000 1.205 117 P CA -0.127 62.887 63.100 -0.142 0.000 0.771 117 P CB 0.627 31.905 31.700 -0.705 0.000 0.858 118 K N 2.565 123.051 120.400 0.143 0.000 2.270 118 K HA 0.371 4.691 4.320 0.000 0.000 0.255 118 K C 0.018 176.704 176.600 0.143 0.000 0.936 118 K CA -0.801 55.567 56.287 0.134 0.000 0.809 118 K CB 2.045 34.590 32.500 0.076 0.000 1.131 118 K HN 0.379 nan 8.250 nan 0.000 0.427 119 R N 3.030 123.540 120.500 0.018 0.000 2.340 119 R HA 0.196 4.536 4.340 0.000 0.000 0.300 119 R C 0.738 176.944 176.300 -0.158 0.000 1.069 119 R CA -0.012 55.913 56.100 -0.292 0.000 0.984 119 R CB 0.356 30.429 30.300 -0.379 0.000 1.003 119 R HN 0.561 nan 8.270 nan 0.000 0.459 120 L N 4.495 125.620 121.223 -0.164 0.000 2.513 120 L HA 0.146 4.486 4.340 0.000 0.000 0.222 120 L C 0.340 177.161 176.870 -0.083 0.000 1.096 120 L CA -0.002 54.792 54.840 -0.078 0.000 0.857 120 L CB 0.547 42.586 42.059 -0.034 0.000 1.026 120 L HN 0.410 nan 8.230 nan 0.000 0.469 121 V N -4.111 115.727 119.914 -0.127 0.000 2.864 121 V HA 0.703 4.823 4.120 0.000 0.000 0.314 121 V C 0.195 176.232 176.094 -0.097 0.000 1.073 121 V CA -1.093 61.153 62.300 -0.091 0.000 0.956 121 V CB 1.145 32.923 31.823 -0.074 0.000 1.023 121 V HN 0.028 nan 8.190 nan 0.000 0.435 122 K N 2.736 123.100 120.400 -0.059 0.000 2.469 122 K HA 0.443 4.763 4.320 0.000 0.000 0.274 122 K C -2.349 174.222 176.600 -0.049 0.000 0.983 122 K CA -0.528 55.731 56.287 -0.046 0.000 0.974 122 K CB -1.230 31.253 32.500 -0.028 0.000 0.913 122 K HN 0.862 nan 8.250 nan 0.000 0.493 123 P HA 0.193 nan 4.420 nan 0.000 0.268 123 P C 0.195 177.490 177.300 -0.008 0.000 1.208 123 P CA 0.020 63.108 63.100 -0.020 0.000 0.777 123 P CB 0.213 31.913 31.700 -0.001 0.000 0.875 124 I N 2.486 123.058 120.570 0.003 0.000 2.618 124 I HA 0.194 4.364 4.170 0.000 0.000 0.284 124 I C -1.653 174.469 176.117 0.008 0.000 1.146 124 I CA -1.929 59.375 61.300 0.006 0.000 1.425 124 I CB -1.391 36.618 38.000 0.015 0.000 1.383 124 I HN 0.349 nan 8.210 nan 0.000 0.562 125 P HA 0.374 nan 4.420 nan 0.000 0.264 125 P C -2.397 174.907 177.300 0.006 0.000 1.193 125 P CA -0.418 62.684 63.100 0.003 0.000 0.763 125 P CB -0.339 31.361 31.700 -0.000 0.000 0.810 126 P HA 0.122 nan 4.420 nan 0.000 0.272 126 P C 0.075 177.378 177.300 0.005 0.000 1.223 126 P CA -0.419 62.686 63.100 0.008 0.000 0.784 126 P CB 0.484 32.189 31.700 0.008 0.000 0.923 127 R N 1.334 121.838 120.500 0.007 0.000 2.774 127 R HA 0.093 4.433 4.340 0.000 0.000 0.269 127 R C 0.160 176.460 176.300 0.000 0.000 1.068 127 R CA -0.560 55.543 56.100 0.006 0.000 1.180 127 R CB 0.124 30.431 30.300 0.012 0.000 1.077 127 R HN 0.484 nan 8.270 nan 0.000 0.513 128 Q N 1.620 121.417 119.800 -0.004 0.000 2.286 128 Q HA 0.085 4.425 4.340 0.000 0.000 0.290 128 Q C -1.851 174.141 176.000 -0.014 0.000 1.049 128 Q CA -1.294 54.498 55.803 -0.019 0.000 0.923 128 Q CB 0.499 29.219 28.738 -0.030 0.000 1.183 128 Q HN 0.442 nan 8.270 nan 0.000 0.383 129 P HA 0.073 nan 4.420 nan 0.000 0.271 129 P C -0.824 176.473 177.300 -0.005 0.000 1.233 129 P CA 0.263 63.356 63.100 -0.011 0.000 0.789 129 P CB 0.236 31.923 31.700 -0.022 0.000 0.951 130 D N 0.515 120.941 120.400 0.043 0.000 2.371 130 D HA 0.207 4.847 4.640 0.000 0.000 0.242 130 D C 0.154 176.529 176.300 0.125 0.000 1.218 130 D CA -0.418 53.659 54.000 0.128 0.000 0.945 130 D CB -0.181 nan 40.800 nan 0.000 1.137 130 D HN 0.305 nan 8.370 nan 0.000 0.464 131 F N 0.039 119.990 119.950 0.002 0.000 2.589 131 F HA 0.336 4.863 4.527 0.000 0.000 0.352 131 F C -1.140 174.661 175.800 0.002 0.000 1.168 131 F CA -1.158 56.843 58.000 0.002 0.000 1.353 131 F CB 0.145 39.146 39.000 0.002 0.000 1.116 131 F HN 0.280 nan 8.300 nan 0.000 0.608 132 P HA 0.133 nan 4.420 nan 0.000 0.267 132 P C -0.018 177.338 177.300 0.093 0.000 1.200 132 P CA 0.057 63.209 63.100 0.088 0.000 0.772 132 P CB 0.536 32.273 31.700 0.061 0.000 0.855 133 K N -0.332 120.104 120.400 0.060 0.000 2.374 133 K HA 0.265 4.585 4.320 0.000 0.000 0.202 133 K C 0.700 177.320 176.600 0.033 0.000 1.040 133 K CA 0.656 56.971 56.287 0.047 0.000 1.085 133 K CB -0.382 32.142 32.500 0.039 0.000 0.873 133 K HN 0.707 nan 8.250 nan 0.000 0.539 134 T N -0.944 113.630 114.554 0.032 0.000 2.932 134 T HA 0.648 4.998 4.350 0.000 0.000 0.289 134 T C -2.949 171.766 174.700 0.025 0.000 1.039 134 T CA -2.102 60.012 62.100 0.024 0.000 1.024 134 T CB 1.515 70.394 68.868 0.019 0.000 1.090 134 T HN 0.007 nan 8.240 nan 0.000 0.496 135 P HA 0.239 nan 4.420 nan 0.000 0.264 135 P C -0.383 176.929 177.300 0.019 0.000 1.193 135 P CA -0.294 62.818 63.100 0.020 0.000 0.763 135 P CB 0.224 31.933 31.700 0.014 0.000 0.810 136 L N 5.213 126.450 121.223 0.023 0.000 2.436 136 L HA 0.272 4.612 4.340 0.000 0.000 0.265 136 L C -1.525 175.354 176.870 0.014 0.000 1.168 136 L CA -1.943 52.909 54.840 0.020 0.000 0.815 136 L CB -0.528 41.546 42.059 0.025 0.000 1.109 136 L HN 0.302 nan 8.230 nan 0.000 0.462 137 P HA 0.027 nan 4.420 nan 0.000 0.266 137 P C -0.474 176.832 177.300 0.009 0.000 1.195 137 P CA -0.518 62.587 63.100 0.008 0.000 0.768 137 P CB 0.341 32.045 31.700 0.006 0.000 0.838 138 L N 2.508 123.736 121.223 0.008 0.000 2.456 138 L HA 0.336 4.676 4.340 0.000 0.000 0.272 138 L C 0.512 177.385 176.870 0.007 0.000 1.189 138 L CA -0.016 54.828 54.840 0.007 0.000 0.846 138 L CB -0.226 41.837 42.059 0.006 0.000 1.111 138 L HN 0.578 nan 8.230 nan 0.000 0.475 139 A N 0.000 122.824 122.820 0.007 0.000 2.254 139 A HA 0.000 4.320 4.320 0.000 0.000 0.244 139 A CA 0.000 52.041 52.037 0.006 0.000 0.836 139 A CB 0.000 19.004 19.000 0.007 0.000 0.831 139 A HN 0.000 nan 8.150 nan 0.000 0.486