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 3bnv_1_G DATA FIRST_RESID 25 DATA SEQUENCE VRAELLTCPE LNTSLAGTII EIDKNYAKSI LITTSEXVAD DQGLIFDAFI DATA SEQUENCE FAAANYVAQA SINKEFSVII GSKCFFYAPL KLGDVLELEA HALFDETSKK DATA SEQUENCE RDVKVVGHVK EIKXFEGTIQ VVSTDEHIFK 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 25 V HA 0.000 nan 4.120 nan 0.000 0.244 25 V C 0.000 176.076 176.094 -0.031 0.000 1.182 25 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 25 V CB 0.000 31.808 31.823 -0.024 0.000 1.184 26 R N 1.595 122.085 120.500 -0.017 0.000 2.317 26 R HA 0.470 4.810 4.340 0.000 0.000 0.208 26 R C 1.606 177.903 176.300 -0.005 0.000 0.914 26 R CA 0.937 57.034 56.100 -0.005 0.000 1.060 26 R CB -0.011 30.296 30.300 0.011 0.000 1.015 26 R HN 0.588 nan 8.270 nan 0.000 0.498 27 A N 1.493 124.307 122.820 -0.010 0.000 2.014 27 A HA -0.066 4.254 4.320 0.000 0.000 0.218 27 A C 1.778 179.356 177.584 -0.009 0.000 1.163 27 A CA 0.913 52.945 52.037 -0.008 0.000 0.652 27 A CB -0.071 18.924 19.000 -0.009 0.000 0.808 27 A HN 0.191 nan 8.150 nan 0.000 0.449 28 E N -0.666 119.525 120.200 -0.015 0.000 2.190 28 E HA 0.070 4.420 4.350 0.000 0.000 0.191 28 E C 0.792 177.383 176.600 -0.014 0.000 0.978 28 E CA -0.146 56.244 56.400 -0.017 0.000 0.839 28 E CB -0.256 29.428 29.700 -0.026 0.000 0.787 28 E HN 0.622 nan 8.360 nan 0.000 0.473 29 L N 1.223 122.437 121.223 -0.015 0.000 2.490 29 L HA -0.038 4.303 4.340 0.000 0.000 0.274 29 L C 0.731 177.601 176.870 -0.000 0.000 1.201 29 L CA 0.180 55.014 54.840 -0.009 0.000 0.869 29 L CB 0.400 42.457 42.059 -0.003 0.000 1.123 29 L HN 0.026 nan 8.230 nan 0.000 0.484 30 L N 2.679 123.901 121.223 -0.001 0.000 2.766 30 L HA 0.196 4.536 4.340 0.000 0.000 0.241 30 L C 0.665 177.520 176.870 -0.024 0.000 1.080 30 L CA -0.096 54.735 54.840 -0.016 0.000 0.909 30 L CB 0.374 42.422 42.059 -0.019 0.000 1.277 30 L HN 0.582 nan 8.230 nan 0.000 0.510 31 T N -0.410 114.149 114.554 0.007 0.000 2.913 31 T HA 0.099 4.449 4.350 0.000 0.000 0.297 31 T C 0.617 175.353 174.700 0.059 0.000 1.029 31 T CA -0.257 61.853 62.100 0.018 0.000 1.104 31 T CB 0.885 69.781 68.868 0.047 0.000 0.964 31 T HN 0.268 nan 8.240 nan 0.000 0.532 32 C N 3.694 122.995 119.300 0.002 0.000 4.167 32 C HA -0.073 4.387 4.460 0.000 0.000 0.302 32 C C -0.357 174.613 174.990 -0.033 0.000 1.384 32 C CA -0.468 58.529 59.018 -0.035 0.000 2.041 32 C CB -2.119 25.567 27.740 -0.090 0.000 1.303 32 C HN 0.790 nan 8.230 nan 0.000 0.718 33 P HA -0.107 nan 4.420 nan 0.000 0.221 33 P C 0.918 178.205 177.300 -0.021 0.000 1.145 33 P CA 1.763 64.855 63.100 -0.013 0.000 0.795 33 P CB 0.271 31.955 31.700 -0.027 0.000 0.775 34 E N -1.603 118.574 120.200 -0.038 0.000 2.538 34 E HA 0.146 4.496 4.350 0.000 0.000 0.207 34 E C 0.133 176.698 176.600 -0.059 0.000 1.002 34 E CA -0.530 55.849 56.400 -0.034 0.000 0.952 34 E CB -0.496 29.193 29.700 -0.018 0.000 1.031 34 E HN -0.006 nan 8.360 nan 0.000 0.476 35 L N 1.807 122.961 121.223 -0.114 0.000 2.525 35 L HA 0.098 4.438 4.340 0.000 0.000 0.278 35 L C -0.053 176.734 176.870 -0.139 0.000 1.218 35 L CA 0.215 54.944 54.840 -0.185 0.000 0.878 35 L CB 0.385 42.190 42.059 -0.423 0.000 1.127 35 L HN -0.044 nan 8.230 nan 0.000 0.492 36 N N 2.727 121.370 118.700 -0.094 0.000 2.400 36 N HA -0.053 4.687 4.740 0.000 0.000 0.267 36 N C 0.939 176.422 175.510 -0.046 0.000 1.208 36 N CA 0.723 53.745 53.050 -0.046 0.000 0.951 36 N CB 0.632 39.115 38.487 -0.007 0.000 1.227 36 N HN 0.814 nan 8.380 nan 0.000 0.488 37 T N 1.045 115.584 114.554 -0.025 0.000 3.051 37 T HA -0.013 4.337 4.350 0.000 0.000 0.269 37 T C 1.183 175.908 174.700 0.043 0.000 1.127 37 T CA 1.189 63.303 62.100 0.024 0.000 1.107 37 T CB 0.106 69.013 68.868 0.065 0.000 0.898 37 T HN 0.434 nan 8.240 nan 0.000 0.517 38 S N 0.266 115.982 115.700 0.026 0.000 2.527 38 S HA 0.238 4.708 4.470 0.000 0.000 0.222 38 S C 1.346 175.964 174.600 0.030 0.000 0.985 38 S CA 0.246 58.460 58.200 0.023 0.000 0.921 38 S CB 0.072 63.278 63.200 0.010 0.000 0.772 38 S HN 0.350 nan 8.310 nan 0.000 0.529 39 L N -0.361 120.899 121.223 0.061 0.000 2.642 39 L HA 0.449 4.789 4.340 0.000 0.000 0.233 39 L C 1.811 178.794 176.870 0.188 0.000 1.077 39 L CA 0.530 55.453 54.840 0.139 0.000 0.879 39 L CB 0.046 42.224 42.059 0.198 0.000 1.151 39 L HN 0.248 nan 8.230 nan 0.000 0.495 40 A N -1.066 121.814 122.820 0.100 0.000 2.469 40 A HA 0.662 4.982 4.320 0.000 0.000 0.245 40 A C 0.994 178.678 177.584 0.166 0.000 1.221 40 A CA 0.379 52.475 52.037 0.098 0.000 0.946 40 A CB 0.002 18.978 19.000 -0.041 0.000 1.049 40 A HN 0.323 nan 8.150 nan 0.000 0.529 41 G N -1.012 107.874 108.800 0.144 0.000 2.655 41 G HA2 0.290 4.250 3.960 0.000 0.000 0.680 41 G HA3 0.290 4.250 3.960 0.000 0.000 0.680 41 G C -0.139 174.882 174.900 0.203 0.000 1.302 41 G CA 0.009 45.192 45.100 0.138 0.000 0.872 41 G HN 1.648 nan 8.290 nan 0.000 0.540 42 T N -1.532 113.086 114.554 0.107 0.000 2.863 42 T HA 0.703 5.053 4.350 0.000 0.000 0.285 42 T C 0.218 174.891 174.700 -0.045 0.000 1.009 42 T CA -0.620 61.530 62.100 0.085 0.000 0.989 42 T CB 1.156 70.058 68.868 0.057 0.000 1.004 42 T HN 0.956 nan 8.240 nan 0.000 0.455 43 I N 5.120 125.606 120.570 -0.141 0.000 2.441 43 I HA 0.296 4.466 4.170 0.000 0.000 0.287 43 I C 1.354 177.394 176.117 -0.128 0.000 1.049 43 I CA -0.464 60.699 61.300 -0.228 0.000 1.381 43 I CB 1.150 38.928 38.000 -0.370 0.000 1.409 43 I HN 0.780 nan 8.210 nan 0.000 0.523 44 I N 2.602 123.100 120.570 -0.119 0.000 4.227 44 I HA 0.381 4.552 4.170 0.000 0.000 0.334 44 I C 0.165 176.218 176.117 -0.108 0.000 1.341 44 I CA -0.013 61.233 61.300 -0.090 0.000 1.123 44 I CB 0.378 38.339 38.000 -0.064 0.000 1.097 44 I HN 0.689 nan 8.210 nan 0.000 0.399 45 E N 2.514 122.629 120.200 -0.140 0.000 2.380 45 E HA 0.563 4.913 4.350 0.000 0.000 0.281 45 E C -1.320 175.156 176.600 -0.207 0.000 0.999 45 E CA -1.000 55.293 56.400 -0.178 0.000 0.800 45 E CB 2.426 31.998 29.700 -0.213 0.000 1.228 45 E HN 0.398 nan 8.360 nan 0.000 0.436 46 I N -0.847 119.599 120.570 -0.207 0.000 2.994 46 I HA 0.811 4.981 4.170 0.000 0.000 0.306 46 I C -1.539 174.466 176.117 -0.187 0.000 1.195 46 I CA -0.653 60.541 61.300 -0.176 0.000 1.001 46 I CB 2.583 40.512 38.000 -0.117 0.000 1.244 46 I HN 0.595 nan 8.210 nan 0.000 0.437 47 D N 1.847 122.172 120.400 -0.124 0.000 2.725 47 D HA 0.222 4.862 4.640 0.000 0.000 0.292 47 D C -1.586 174.715 176.300 0.002 0.000 1.288 47 D CA -0.570 53.381 54.000 -0.083 0.000 0.784 47 D CB 2.006 42.719 40.800 -0.146 0.000 1.308 47 D HN 0.782 nan 8.370 nan 0.000 0.429 48 K N 1.188 121.591 120.400 0.004 0.000 2.453 48 K HA 0.155 4.475 4.320 0.000 0.000 0.280 48 K C 0.003 176.616 176.600 0.022 0.000 1.045 48 K CA 0.290 56.580 56.287 0.004 0.000 1.059 48 K CB -0.036 32.451 32.500 -0.022 0.000 0.901 48 K HN 0.379 nan 8.250 nan 0.000 0.475 49 N N 0.975 119.691 118.700 0.026 0.000 2.800 49 N HA -0.274 4.466 4.740 0.000 0.000 0.250 49 N C -1.337 174.206 175.510 0.056 0.000 1.078 49 N CA 1.358 54.426 53.050 0.029 0.000 0.804 49 N CB -1.493 36.973 38.487 -0.034 0.000 1.135 49 N HN 0.820 nan 8.380 nan 0.000 0.565 50 Y N -0.317 119.926 120.300 -0.096 0.000 2.470 50 Y HA 0.590 5.140 4.550 0.000 0.000 0.341 50 Y C -1.062 174.734 175.900 -0.172 0.000 1.021 50 Y CA -0.599 57.399 58.100 -0.170 0.000 1.025 50 Y CB 1.857 40.234 38.460 -0.138 0.000 1.266 50 Y HN 0.142 nan 8.280 nan 0.000 0.448 51 A N 5.412 128.363 122.820 0.219 0.000 2.589 51 A HA 0.659 4.979 4.320 0.000 0.000 0.296 51 A C -2.119 175.465 177.584 0.000 0.000 1.062 51 A CA -0.923 51.123 52.037 0.014 0.000 0.686 51 A CB 2.289 21.238 19.000 -0.085 0.000 1.282 51 A HN 0.631 nan 8.150 nan 0.000 0.404 52 K N 0.847 121.199 120.400 -0.080 0.000 2.427 52 K HA 0.764 5.084 4.320 0.000 0.000 0.252 52 K C -1.024 175.509 176.600 -0.112 0.000 0.931 52 K CA -0.220 56.024 56.287 -0.071 0.000 0.793 52 K CB 1.895 34.359 32.500 -0.061 0.000 1.211 52 K HN 0.746 nan 8.250 nan 0.000 0.426 53 S N 2.533 118.173 115.700 -0.100 0.000 2.661 53 S HA 0.633 5.103 4.470 0.000 0.000 0.285 53 S C -1.100 173.466 174.600 -0.056 0.000 1.138 53 S CA -0.793 57.345 58.200 -0.104 0.000 0.855 53 S CB 1.094 64.205 63.200 -0.148 0.000 1.136 53 S HN 0.508 nan 8.310 nan 0.000 0.484 54 I N 1.797 122.346 120.570 -0.035 0.000 2.498 54 I HA 0.479 4.649 4.170 0.000 0.000 0.290 54 I C -1.516 174.605 176.117 0.007 0.000 1.032 54 I CA -0.787 60.506 61.300 -0.010 0.000 1.073 54 I CB 1.778 39.775 38.000 -0.004 0.000 1.251 54 I HN 0.331 nan 8.210 nan 0.000 0.426 55 L N 7.118 128.347 121.223 0.010 0.000 2.316 55 L HA 0.546 4.886 4.340 0.000 0.000 0.280 55 L C -0.771 176.110 176.870 0.019 0.000 1.006 55 L CA -0.416 54.438 54.840 0.022 0.000 0.836 55 L CB 1.387 43.461 42.059 0.025 0.000 1.221 55 L HN 0.559 nan 8.230 nan 0.000 0.418 56 I N 4.907 125.486 120.570 0.015 0.000 2.312 56 I HA 0.346 4.516 4.170 0.000 0.000 0.291 56 I C 0.408 176.522 176.117 -0.005 0.000 1.031 56 I CA 0.233 61.538 61.300 0.007 0.000 1.293 56 I CB 1.110 39.113 38.000 0.005 0.000 1.403 56 I HN 0.816 nan 8.210 nan 0.000 0.484 57 T N 3.498 118.049 114.554 -0.006 0.000 2.916 57 T HA 0.491 4.841 4.350 0.000 0.000 0.303 57 T C 0.325 174.997 174.700 -0.047 0.000 1.025 57 T CA -0.125 61.958 62.100 -0.028 0.000 1.142 57 T CB 0.364 69.227 68.868 -0.008 0.000 0.947 57 T HN 0.787 nan 8.240 nan 0.000 0.544 58 T N -1.347 113.153 114.554 -0.090 0.000 2.907 58 T HA 0.498 4.848 4.350 0.000 0.000 0.290 58 T C 1.354 175.991 174.700 -0.105 0.000 1.066 58 T CA -0.331 61.718 62.100 -0.085 0.000 1.012 58 T CB 1.500 70.319 68.868 -0.082 0.000 1.184 58 T HN 0.705 nan 8.240 nan 0.000 0.522 59 S N -0.536 115.119 115.700 -0.075 0.000 2.500 59 S HA -0.060 4.410 4.470 0.000 0.000 0.239 59 S C 0.712 175.257 174.600 -0.091 0.000 0.989 59 S CA 0.379 58.539 58.200 -0.067 0.000 0.951 59 S CB -0.846 62.330 63.200 -0.041 0.000 0.759 59 S HN 0.931 nan 8.310 nan 0.000 0.523 63 A N 1.820 124.688 122.820 0.080 0.000 2.044 63 A HA 0.603 4.923 4.320 0.000 0.000 0.213 63 A C 0.562 178.157 177.584 0.018 0.000 1.169 63 A CA 1.706 53.775 52.037 0.054 0.000 0.724 63 A CB -0.470 18.623 19.000 0.154 0.000 0.840 63 A HN 1.514 nan 8.150 nan 0.000 0.463 64 D N -2.467 117.950 120.400 0.027 0.000 2.752 64 D HA 0.327 4.967 4.640 0.000 0.000 0.313 64 D C -0.693 175.613 176.300 0.011 0.000 1.225 64 D CA 0.033 54.042 54.000 0.016 0.000 0.976 64 D CB 0.099 40.914 40.800 0.025 0.000 1.443 64 D HN -0.051 nan 8.370 nan 0.000 0.515 65 D N -1.478 118.927 120.400 0.008 0.000 2.325 65 D HA 0.033 4.673 4.640 0.000 0.000 0.234 65 D C 0.788 177.094 176.300 0.010 0.000 1.122 65 D CA 0.160 54.163 54.000 0.006 0.000 0.850 65 D CB 0.344 41.146 40.800 0.002 0.000 0.921 65 D HN 0.275 nan 8.370 nan 0.000 0.513 66 Q N -0.286 119.524 119.800 0.017 0.000 2.247 66 Q HA 0.324 4.664 4.340 0.000 0.000 0.211 66 Q C 1.294 177.308 176.000 0.024 0.000 0.861 66 Q CA 0.662 56.477 55.803 0.020 0.000 0.949 66 Q CB 0.377 29.130 28.738 0.025 0.000 1.115 66 Q HN 0.328 nan 8.270 nan 0.000 0.507 67 G N 0.452 109.265 108.800 0.023 0.000 2.141 67 G HA2 -0.271 3.689 3.960 0.000 0.000 0.242 67 G HA3 -0.271 3.689 3.960 0.000 0.000 0.242 67 G C -0.355 174.569 174.900 0.039 0.000 0.982 67 G CA 0.203 45.317 45.100 0.024 0.000 0.662 67 G HN 0.307 nan 8.290 nan 0.000 0.527 68 L N 1.971 123.225 121.223 0.052 0.000 2.410 68 L HA 0.577 4.917 4.340 0.000 0.000 0.273 68 L C 0.410 177.341 176.870 0.101 0.000 1.152 68 L CA -0.583 54.302 54.840 0.076 0.000 0.855 68 L CB 0.299 42.407 42.059 0.082 0.000 1.129 68 L HN 0.117 nan 8.230 nan 0.000 0.463 69 I N 6.054 126.696 120.570 0.119 0.000 2.342 69 I HA 0.121 4.292 4.170 0.000 0.000 0.291 69 I C 0.142 176.419 176.117 0.267 0.000 1.010 69 I CA -0.331 61.061 61.300 0.154 0.000 1.308 69 I CB 0.672 38.742 38.000 0.117 0.000 1.400 69 I HN 0.594 nan 8.210 nan 0.000 0.488 70 F N 5.800 125.859 119.950 0.182 0.000 2.602 70 F HA -0.073 4.454 4.527 0.000 0.000 0.385 70 F C 1.402 177.347 175.800 0.242 0.000 1.063 70 F CA -0.093 58.043 58.000 0.225 0.000 1.233 70 F CB 0.621 39.832 39.000 0.352 0.000 1.067 70 F HN 0.538 nan 8.300 nan 0.000 0.564 71 D N 4.221 124.401 120.400 -0.367 0.000 2.182 71 D HA -0.202 4.438 4.640 0.000 0.000 0.201 71 D C 2.105 178.234 176.300 -0.285 0.000 0.986 71 D CA 1.481 55.293 54.000 -0.314 0.000 0.847 71 D CB -0.288 40.170 40.800 -0.570 0.000 0.942 71 D HN 0.638 nan 8.370 nan 0.000 0.467 72 A N -0.041 122.344 122.820 -0.725 0.000 2.070 72 A HA -0.129 4.191 4.320 0.000 0.000 0.220 72 A C 1.831 179.321 177.584 -0.157 0.000 1.159 72 A CA 0.709 52.497 52.037 -0.415 0.000 0.656 72 A CB -0.825 17.839 19.000 -0.560 0.000 0.800 72 A HN 0.147 nan 8.150 nan 0.000 0.453 73 F N 0.132 120.110 119.950 0.046 0.000 2.325 73 F HA -0.047 4.480 4.527 0.000 0.000 0.299 73 F C 2.115 177.929 175.800 0.024 0.000 1.090 73 F CA 1.149 59.196 58.000 0.079 0.000 1.392 73 F CB -0.339 38.722 39.000 0.102 0.000 1.053 73 F HN 0.422 nan 8.300 nan 0.000 0.521 74 I N -2.557 118.113 120.570 0.165 0.000 2.406 74 I HA -0.185 3.985 4.170 0.000 0.000 0.249 74 I C 2.375 178.366 176.117 -0.209 0.000 1.122 74 I CA 1.255 62.527 61.300 -0.046 0.000 1.431 74 I CB -0.730 37.233 38.000 -0.063 0.000 1.087 74 I HN 0.062 nan 8.210 nan 0.000 0.424 75 F N 2.396 122.297 119.950 -0.082 0.000 2.095 75 F HA -0.211 4.316 4.527 0.000 0.000 0.298 75 F C 2.567 178.329 175.800 -0.062 0.000 1.104 75 F CA 2.096 60.076 58.000 -0.034 0.000 1.232 75 F CB -0.287 38.778 39.000 0.109 0.000 0.987 75 F HN 0.177 nan 8.300 nan 0.000 0.475 76 A N 0.482 123.293 122.820 -0.015 0.000 1.892 76 A HA -0.224 4.096 4.320 0.000 0.000 0.218 76 A C 2.394 179.913 177.584 -0.108 0.000 1.188 76 A CA 2.233 54.230 52.037 -0.067 0.000 0.631 76 A CB -1.671 17.345 19.000 0.026 0.000 0.822 76 A HN 0.543 nan 8.150 nan 0.000 0.447 77 A N -0.372 122.400 122.820 -0.079 0.000 1.902 77 A HA 0.139 4.459 4.320 0.000 0.000 0.217 77 A C 2.531 180.026 177.584 -0.149 0.000 1.181 77 A CA 2.280 54.282 52.037 -0.058 0.000 0.623 77 A CB -1.076 17.881 19.000 -0.072 0.000 0.818 77 A HN 1.161 nan 8.150 nan 0.000 0.443 78 A N 0.254 122.877 122.820 -0.329 0.000 1.902 78 A HA -0.238 4.082 4.320 0.000 0.000 0.217 78 A C 2.067 179.481 177.584 -0.283 0.000 1.181 78 A CA 2.008 53.851 52.037 -0.323 0.000 0.623 78 A CB -0.711 18.048 19.000 -0.402 0.000 0.818 78 A HN 0.580 nan 8.150 nan 0.000 0.443 79 N N -0.971 117.462 118.700 -0.446 0.000 2.069 79 N HA -0.220 4.520 4.740 0.000 0.000 0.191 79 N C 1.656 177.124 175.510 -0.069 0.000 1.031 79 N CA 2.130 54.971 53.050 -0.348 0.000 0.852 79 N CB -0.603 37.642 38.487 -0.404 0.000 1.018 79 N HN 0.703 nan 8.380 nan 0.000 0.423 80 Y N 0.274 120.468 120.300 -0.177 0.000 2.089 80 Y HA -0.189 4.361 4.550 0.000 0.000 0.282 80 Y C 2.492 178.337 175.900 -0.092 0.000 1.139 80 Y CA 1.247 59.283 58.100 -0.108 0.000 1.123 80 Y CB -0.285 38.125 38.460 -0.083 0.000 0.980 80 Y HN -0.046 nan 8.280 nan 0.000 0.493 81 V N 0.597 120.460 119.914 -0.084 0.000 2.515 81 V HA -0.251 3.869 4.120 0.000 0.000 0.250 81 V C 2.321 178.346 176.094 -0.116 0.000 1.058 81 V CA 1.775 63.956 62.300 -0.199 0.000 1.064 81 V CB -0.866 30.857 31.823 -0.167 0.000 0.675 81 V HN 0.558 nan 8.190 nan 0.000 0.461 82 A N -1.167 121.610 122.820 -0.072 0.000 1.877 82 A HA -0.290 4.030 4.320 0.000 0.000 0.216 82 A C 2.140 179.709 177.584 -0.024 0.000 1.186 82 A CA 2.105 54.115 52.037 -0.045 0.000 0.620 82 A CB -0.615 18.360 19.000 -0.042 0.000 0.822 82 A HN 0.647 nan 8.150 nan 0.000 0.443 83 Q N -0.996 118.803 119.800 -0.003 0.000 2.167 83 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 83 Q C 2.339 178.340 176.000 0.001 0.000 0.970 83 Q CA 1.105 56.920 55.803 0.019 0.000 0.855 83 Q CB -0.316 28.458 28.738 0.061 0.000 0.911 83 Q HN 0.699 nan 8.270 nan 0.000 0.438 84 A N 0.619 123.409 122.820 -0.050 0.000 1.972 84 A HA -0.186 4.134 4.320 0.000 0.000 0.219 84 A C 2.164 179.708 177.584 -0.067 0.000 1.169 84 A CA 1.724 53.699 52.037 -0.104 0.000 0.635 84 A CB -0.449 18.393 19.000 -0.264 0.000 0.810 84 A HN 0.464 nan 8.150 nan 0.000 0.446 85 S N -0.622 115.048 115.700 -0.050 0.000 2.453 85 S HA -0.060 4.410 4.470 0.000 0.000 0.231 85 S C 1.640 176.243 174.600 0.004 0.000 1.005 85 S CA 1.224 59.412 58.200 -0.019 0.000 0.949 85 S CB -0.283 62.904 63.200 -0.022 0.000 0.774 85 S HN 0.537 nan 8.310 nan 0.000 0.510 86 I N 1.620 122.193 120.570 0.005 0.000 3.081 86 I HA 0.295 4.465 4.170 0.000 0.000 0.274 86 I C 0.330 176.457 176.117 0.016 0.000 1.178 86 I CA 0.317 61.629 61.300 0.019 0.000 1.460 86 I CB -0.460 37.555 38.000 0.026 0.000 1.137 86 I HN 0.243 nan 8.210 nan 0.000 0.443 87 N N 1.564 120.268 118.700 0.007 0.000 2.725 87 N HA -0.198 4.542 4.740 0.000 0.000 0.251 87 N C -0.887 174.633 175.510 0.017 0.000 1.031 87 N CA 0.505 53.558 53.050 0.005 0.000 0.720 87 N CB -0.889 37.594 38.487 -0.006 0.000 0.930 87 N HN 0.253 nan 8.380 nan 0.000 0.543 88 K N 0.554 120.969 120.400 0.025 0.000 2.123 88 K HA 0.202 4.522 4.320 0.000 0.000 0.259 88 K C 1.089 177.706 176.600 0.028 0.000 0.960 88 K CA -0.571 55.744 56.287 0.048 0.000 0.872 88 K CB 1.060 33.600 32.500 0.066 0.000 1.079 88 K HN 0.258 nan 8.250 nan 0.000 0.440 89 E N 1.186 121.415 120.200 0.048 0.000 2.106 89 E HA -0.076 4.275 4.350 0.000 0.000 0.192 89 E C -0.397 176.018 176.600 -0.309 0.000 0.984 89 E CA 1.123 57.449 56.400 -0.124 0.000 0.806 89 E CB 0.188 29.821 29.700 -0.111 0.000 0.750 89 E HN 0.329 nan 8.360 nan 0.000 0.458 90 F N 0.647 120.575 119.950 -0.037 0.000 2.359 90 F HA 0.211 4.738 4.527 0.000 0.000 0.370 90 F C -0.039 175.688 175.800 -0.122 0.000 1.077 90 F CA -0.772 57.163 58.000 -0.108 0.000 1.136 90 F CB 1.382 40.322 39.000 -0.100 0.000 1.387 90 F HN -0.188 nan 8.300 nan 0.000 0.468 91 S N 1.461 117.149 115.700 -0.020 0.000 2.627 91 S HA 0.937 5.407 4.470 0.000 0.000 0.283 91 S C -1.428 173.130 174.600 -0.070 0.000 1.127 91 S CA -0.799 57.385 58.200 -0.026 0.000 0.863 91 S CB 2.351 65.550 63.200 -0.001 0.000 1.121 91 S HN 0.244 nan 8.310 nan 0.000 0.479 92 V N 1.673 121.557 119.914 -0.050 0.000 3.087 92 V HA 0.569 4.689 4.120 0.000 0.000 0.306 92 V C -0.961 175.126 176.094 -0.010 0.000 1.187 92 V CA -0.979 61.293 62.300 -0.047 0.000 0.999 92 V CB 2.099 33.876 31.823 -0.077 0.000 1.049 92 V HN 1.082 nan 8.190 nan 0.000 0.431 93 I N 3.331 123.907 120.570 0.011 0.000 2.437 93 I HA 0.585 4.755 4.170 0.000 0.000 0.298 93 I C 0.532 176.676 176.117 0.045 0.000 0.984 93 I CA -0.220 61.101 61.300 0.035 0.000 1.214 93 I CB 1.614 39.646 38.000 0.054 0.000 1.365 93 I HN 0.790 nan 8.210 nan 0.000 0.469 94 I N 2.111 122.708 120.570 0.045 0.000 4.240 94 I HA 0.674 4.844 4.170 0.000 0.000 0.331 94 I C 0.430 176.574 176.117 0.046 0.000 1.381 94 I CA -0.204 61.119 61.300 0.039 0.000 1.136 94 I CB 0.727 38.742 38.000 0.024 0.000 1.137 94 I HN 0.738 nan 8.210 nan 0.000 0.411 95 G N 0.791 109.630 108.800 0.064 0.000 2.616 95 G HA2 0.561 4.521 3.960 0.000 0.000 0.294 95 G HA3 0.561 4.521 3.960 0.000 0.000 0.294 95 G C -1.370 173.588 174.900 0.098 0.000 1.489 95 G CA 0.034 45.173 45.100 0.064 0.000 0.836 95 G HN 0.336 nan 8.290 nan 0.000 0.527 96 S N -0.455 115.305 115.700 0.099 0.000 2.579 96 S HA 0.835 5.305 4.470 0.000 0.000 0.272 96 S C -1.324 173.310 174.600 0.056 0.000 1.141 96 S CA -1.035 57.247 58.200 0.136 0.000 0.843 96 S CB 2.667 66.070 63.200 0.338 0.000 1.122 96 S HN 0.876 nan 8.310 nan 0.000 0.468 97 K N 0.989 121.409 120.400 0.033 0.000 2.668 97 K HA 0.656 4.976 4.320 0.000 0.000 0.246 97 K C -1.630 174.880 176.600 -0.150 0.000 0.976 97 K CA -0.192 56.051 56.287 -0.074 0.000 0.902 97 K CB 0.611 33.091 32.500 -0.034 0.000 1.172 97 K HN 0.936 nan 8.250 nan 0.000 0.452 98 C N 3.235 122.366 119.300 -0.281 0.000 2.614 98 C HA 0.687 5.147 4.460 0.000 0.000 0.320 98 C C -0.931 173.598 174.990 -0.767 0.000 1.200 98 C CA -1.025 57.708 59.018 -0.474 0.000 1.700 98 C CB 0.410 27.931 27.740 -0.364 0.000 2.275 98 C HN 0.728 nan 8.230 nan 0.000 0.492 99 F N 0.953 120.430 119.950 -0.789 0.000 2.518 99 F HA 0.600 5.127 4.527 0.000 0.000 0.323 99 F C -0.556 174.644 175.800 -1.000 0.000 1.129 99 F CA -0.549 57.051 58.000 -0.667 0.000 0.920 99 F CB 1.013 39.561 39.000 -0.753 0.000 1.160 99 F HN 0.386 nan 8.300 nan 0.000 0.440 100 F N 3.473 123.263 119.950 -0.267 0.000 2.325 100 F HA 0.341 4.869 4.527 0.000 0.000 0.369 100 F C 0.214 176.014 175.800 -0.000 0.000 1.095 100 F CA -1.163 56.791 58.000 -0.078 0.000 1.082 100 F CB 0.113 39.157 39.000 0.074 0.000 1.289 100 F HN 0.452 nan 8.300 nan 0.000 0.462 101 Y N 1.602 122.050 120.300 0.248 0.000 2.395 101 Y HA 0.360 4.910 4.550 0.000 0.000 0.293 101 Y C 1.227 177.226 175.900 0.165 0.000 1.123 101 Y CA 0.078 58.283 58.100 0.175 0.000 1.227 101 Y CB -0.078 38.450 38.460 0.113 0.000 1.012 101 Y HN 0.489 nan 8.280 nan 0.000 0.552 102 A N -0.302 122.714 122.820 0.327 0.000 2.566 102 A HA 0.634 4.954 4.320 0.000 0.000 0.297 102 A C -2.798 174.919 177.584 0.222 0.000 1.059 102 A CA -1.400 50.777 52.037 0.233 0.000 0.691 102 A CB 0.524 19.640 19.000 0.193 0.000 1.282 102 A HN -0.107 nan 8.150 nan 0.000 0.401 103 P HA 0.584 nan 4.420 nan 0.000 0.278 103 P C -0.700 176.685 177.300 0.141 0.000 1.238 103 P CA -0.408 62.787 63.100 0.159 0.000 0.794 103 P CB 0.443 32.215 31.700 0.121 0.000 0.955 104 L N 1.667 122.973 121.223 0.139 0.000 2.453 104 L HA 0.352 4.692 4.340 0.000 0.000 0.261 104 L C 0.901 177.824 176.870 0.089 0.000 1.179 104 L CA 0.337 55.243 54.840 0.111 0.000 0.813 104 L CB 0.169 42.292 42.059 0.106 0.000 1.110 104 L HN 0.354 nan 8.230 nan 0.000 0.466 105 K N 1.585 122.027 120.400 0.070 0.000 2.259 105 K HA 0.426 4.746 4.320 0.000 0.000 0.252 105 K C -0.993 175.630 176.600 0.039 0.000 0.936 105 K CA -1.087 55.233 56.287 0.054 0.000 0.810 105 K CB 1.443 33.972 32.500 0.048 0.000 1.143 105 K HN 0.382 nan 8.250 nan 0.000 0.427 106 L N 3.510 124.750 121.223 0.028 0.000 2.601 106 L HA 0.097 4.437 4.340 0.000 0.000 0.277 106 L C 0.945 177.823 176.870 0.013 0.000 1.219 106 L CA 2.356 57.203 54.840 0.012 0.000 0.915 106 L CB 0.176 42.237 42.059 0.003 0.000 1.160 106 L HN 1.000 nan 8.230 nan 0.000 0.494 107 G N 2.502 111.307 108.800 0.009 0.000 2.259 107 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 107 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 107 G C 0.164 175.075 174.900 0.017 0.000 1.001 107 G CA 0.037 45.143 45.100 0.011 0.000 0.627 107 G HN 0.644 nan 8.290 nan 0.000 0.501 108 D N 0.748 121.163 120.400 0.025 0.000 2.372 108 D HA 0.470 5.110 4.640 0.000 0.000 0.243 108 D C 0.556 176.874 176.300 0.031 0.000 1.121 108 D CA 0.324 54.345 54.000 0.034 0.000 0.898 108 D CB 1.828 42.656 40.800 0.048 0.000 1.202 108 D HN 0.305 nan 8.370 nan 0.000 0.428 109 V N 2.579 122.514 119.914 0.034 0.000 2.417 109 V HA 0.254 4.374 4.120 0.000 0.000 0.291 109 V C -0.013 176.107 176.094 0.043 0.000 1.024 109 V CA -1.004 61.315 62.300 0.031 0.000 0.861 109 V CB 1.498 33.336 31.823 0.025 0.000 0.985 109 V HN 0.283 nan 8.190 nan 0.000 0.436 110 L N 4.569 125.815 121.223 0.038 0.000 2.292 110 L HA 0.521 4.861 4.340 0.000 0.000 0.284 110 L C 0.122 177.008 176.870 0.028 0.000 1.065 110 L CA 0.292 55.157 54.840 0.042 0.000 0.806 110 L CB 0.991 43.063 42.059 0.022 0.000 1.175 110 L HN 0.720 nan 8.230 nan 0.000 0.431 111 E N 5.955 126.183 120.200 0.046 0.000 2.133 111 E HA 0.466 4.816 4.350 0.000 0.000 0.274 111 E C -1.303 175.286 176.600 -0.017 0.000 0.930 111 E CA -0.513 55.901 56.400 0.023 0.000 0.770 111 E CB 1.573 31.306 29.700 0.055 0.000 1.104 111 E HN 0.474 nan 8.360 nan 0.000 0.403 112 L N 2.429 123.625 121.223 -0.045 0.000 2.329 112 L HA 0.470 4.811 4.340 0.000 0.000 0.279 112 L C -0.139 176.688 176.870 -0.072 0.000 1.014 112 L CA -0.529 54.268 54.840 -0.071 0.000 0.814 112 L CB 1.727 43.733 42.059 -0.090 0.000 1.257 112 L HN 0.496 nan 8.230 nan 0.000 0.424 113 E N 1.451 121.602 120.200 -0.081 0.000 2.248 113 E HA 0.801 5.152 4.350 0.000 0.000 0.267 113 E C -1.504 175.024 176.600 -0.121 0.000 0.877 113 E CA -0.783 55.564 56.400 -0.088 0.000 0.759 113 E CB 2.099 31.755 29.700 -0.073 0.000 1.182 113 E HN 0.670 nan 8.360 nan 0.000 0.418 114 A N 3.827 126.536 122.820 -0.186 0.000 2.343 114 A HA 0.557 4.877 4.320 0.000 0.000 0.308 114 A C -1.633 175.748 177.584 -0.338 0.000 1.092 114 A CA -0.530 51.406 52.037 -0.169 0.000 0.751 114 A CB 0.763 19.706 19.000 -0.095 0.000 1.203 114 A HN 0.765 nan 8.150 nan 0.000 0.452 115 H N 0.896 119.901 119.070 -0.109 0.000 2.589 115 H HA 0.591 5.147 4.556 0.000 0.000 0.335 115 H C 0.171 175.466 175.328 -0.055 0.000 1.019 115 H CA 0.111 56.071 56.048 -0.146 0.000 1.213 115 H CB 1.915 31.563 29.762 -0.190 0.000 1.472 115 H HN 0.904 nan 8.280 nan 0.000 0.508 116 A N 3.329 126.202 122.820 0.088 0.000 2.289 116 A HA 0.323 4.643 4.320 0.000 0.000 0.298 116 A C -0.237 177.439 177.584 0.154 0.000 1.208 116 A CA -0.680 51.414 52.037 0.095 0.000 0.845 116 A CB 0.016 19.062 19.000 0.076 0.000 1.125 116 A HN 0.732 nan 8.150 nan 0.000 0.517 117 L N 4.576 125.880 121.223 0.136 0.000 2.597 117 L HA 0.398 4.738 4.340 0.000 0.000 0.271 117 L C -0.409 176.588 176.870 0.212 0.000 1.157 117 L CA 0.088 55.024 54.840 0.159 0.000 0.928 117 L CB -0.700 41.401 42.059 0.070 0.000 1.216 117 L HN 0.511 nan 8.230 nan 0.000 0.481 118 F N 2.539 122.492 119.950 0.005 0.000 2.413 118 F HA 0.610 5.137 4.527 0.000 0.000 0.359 118 F C -0.147 175.656 175.800 0.005 0.000 1.122 118 F CA -1.132 56.874 58.000 0.010 0.000 1.160 118 F CB -0.068 38.941 39.000 0.015 0.000 1.146 118 F HN 0.504 nan 8.300 nan 0.000 0.514 119 D N 2.981 123.391 120.400 0.016 0.000 2.619 119 D HA 0.113 4.753 4.640 0.000 0.000 0.241 119 D C 0.047 176.327 176.300 -0.033 0.000 1.087 119 D CA -0.200 53.767 54.000 -0.055 0.000 0.851 119 D CB 2.211 43.001 40.800 -0.017 0.000 1.474 119 D HN 0.805 nan 8.370 nan 0.000 0.478 120 E N 1.416 121.582 120.200 -0.056 0.000 2.479 120 E HA -0.009 4.341 4.350 0.000 0.000 0.193 120 E C 1.131 177.718 176.600 -0.021 0.000 1.049 120 E CA 0.489 56.868 56.400 -0.034 0.000 0.870 120 E CB 0.288 29.961 29.700 -0.046 0.000 0.944 120 E HN 0.321 nan 8.360 nan 0.000 0.492 121 T N -1.338 113.205 114.554 -0.019 0.000 2.612 121 T HA 0.020 4.370 4.350 0.000 0.000 0.259 121 T C 0.557 175.255 174.700 -0.004 0.000 1.065 121 T CA 1.330 63.423 62.100 -0.012 0.000 1.167 121 T CB -0.174 68.688 68.868 -0.010 0.000 0.863 121 T HN 0.269 nan 8.240 nan 0.000 0.407 122 S N -2.166 113.535 115.700 0.003 0.000 2.655 122 S HA 0.212 4.682 4.470 0.000 0.000 0.263 122 S C -0.305 174.302 174.600 0.012 0.000 1.091 122 S CA -0.291 57.912 58.200 0.006 0.000 0.865 122 S CB -0.117 63.084 63.200 0.002 0.000 1.146 122 S HN 0.301 nan 8.310 nan 0.000 0.482 123 K N 0.712 121.117 120.400 0.010 0.000 2.520 123 K HA -0.064 4.256 4.320 0.000 0.000 0.197 123 K C -0.041 176.567 176.600 0.014 0.000 1.044 123 K CA 0.991 57.285 56.287 0.012 0.000 0.938 123 K CB -0.504 31.998 32.500 0.004 0.000 0.767 123 K HN 0.316 nan 8.250 nan 0.000 0.481 124 K N 1.817 122.224 120.400 0.012 0.000 2.248 124 K HA 0.244 4.564 4.320 0.000 0.000 0.281 124 K C -0.190 176.422 176.600 0.020 0.000 1.054 124 K CA -0.515 55.781 56.287 0.014 0.000 0.903 124 K CB 1.044 33.550 32.500 0.011 0.000 1.077 124 K HN -0.127 nan 8.250 nan 0.000 0.474 125 R N 2.232 122.747 120.500 0.025 0.000 2.686 125 R HA 0.321 4.661 4.340 0.000 0.000 0.286 125 R C -1.100 175.221 176.300 0.034 0.000 0.969 125 R CA -0.919 55.202 56.100 0.034 0.000 0.898 125 R CB 1.658 31.983 30.300 0.042 0.000 1.183 125 R HN 0.626 nan 8.270 nan 0.000 0.456 126 D N 1.614 122.037 120.400 0.038 0.000 2.193 126 D HA 0.361 5.001 4.640 0.000 0.000 0.244 126 D C -0.383 175.945 176.300 0.046 0.000 1.064 126 D CA -0.422 53.601 54.000 0.038 0.000 0.845 126 D CB 2.331 43.152 40.800 0.034 0.000 1.148 126 D HN 0.036 nan 8.370 nan 0.000 0.464 127 V N 2.991 122.930 119.914 0.042 0.000 2.444 127 V HA 0.228 4.348 4.120 0.000 0.000 0.294 127 V C 0.080 176.199 176.094 0.041 0.000 1.022 127 V CA -0.936 61.389 62.300 0.040 0.000 0.850 127 V CB 1.790 33.627 31.823 0.024 0.000 0.992 127 V HN 0.231 nan 8.190 nan 0.000 0.426 128 K N 3.715 124.145 120.400 0.050 0.000 2.285 128 K HA 0.552 4.872 4.320 0.000 0.000 0.286 128 K C -0.630 175.995 176.600 0.041 0.000 1.072 128 K CA -0.212 56.103 56.287 0.046 0.000 0.913 128 K CB 1.606 34.134 32.500 0.048 0.000 1.067 128 K HN 0.453 nan 8.250 nan 0.000 0.479 129 V N 3.229 123.171 119.914 0.046 0.000 2.513 129 V HA 0.468 4.588 4.120 0.000 0.000 0.299 129 V C -0.508 175.640 176.094 0.090 0.000 1.035 129 V CA -0.979 61.359 62.300 0.064 0.000 0.889 129 V CB 2.164 34.046 31.823 0.099 0.000 0.988 129 V HN 0.447 nan 8.190 nan 0.000 0.440 130 V N 3.733 123.682 119.914 0.058 0.000 2.709 130 V HA 0.955 5.075 4.120 0.000 0.000 0.308 130 V C 0.002 176.090 176.094 -0.011 0.000 1.062 130 V CA 0.131 62.454 62.300 0.039 0.000 0.901 130 V CB 2.012 33.805 31.823 -0.050 0.000 1.003 130 V HN 0.990 nan 8.190 nan 0.000 0.425 131 G N 4.346 113.202 108.800 0.092 0.000 2.461 131 G HA2 0.696 4.656 3.960 0.000 0.000 0.323 131 G HA3 0.696 4.656 3.960 0.000 0.000 0.323 131 G C -1.463 173.515 174.900 0.131 0.000 1.229 131 G CA -0.383 44.750 45.100 0.054 0.000 0.941 131 G HN 0.787 nan 8.290 nan 0.000 0.477 132 H N 0.310 119.437 119.070 0.094 0.000 2.622 132 H HA 0.550 5.106 4.556 0.000 0.000 0.363 132 H C -0.728 174.641 175.328 0.069 0.000 1.151 132 H CA -0.856 55.243 56.048 0.086 0.000 1.184 132 H CB 2.271 32.072 29.762 0.067 0.000 1.643 132 H HN 0.262 nan 8.280 nan 0.000 0.531 133 V N 4.165 124.197 119.914 0.196 0.000 2.334 133 V HA 0.197 4.317 4.120 0.000 0.000 0.281 133 V C 0.455 176.593 176.094 0.074 0.000 1.016 133 V CA -0.514 61.856 62.300 0.117 0.000 0.832 133 V CB 0.613 32.496 31.823 0.100 0.000 0.999 133 V HN 0.798 nan 8.190 nan 0.000 0.439 134 K N 3.316 123.755 120.400 0.065 0.000 1.751 134 K HA -0.306 4.014 4.320 0.000 0.000 0.134 134 K C 0.809 177.406 176.600 -0.004 0.000 1.167 134 K CA 2.053 58.359 56.287 0.032 0.000 0.330 134 K CB -0.532 31.978 32.500 0.016 0.000 0.663 134 K HN 0.776 nan 8.250 nan 0.000 0.817 135 E N 0.761 120.928 120.200 -0.054 0.000 2.479 135 E HA 0.250 4.600 4.350 0.000 0.000 0.193 135 E C -0.201 176.244 176.600 -0.258 0.000 1.049 135 E CA 0.259 56.572 56.400 -0.146 0.000 0.870 135 E CB 0.127 29.773 29.700 -0.090 0.000 0.944 135 E HN 0.232 nan 8.360 nan 0.000 0.492 136 I N 1.819 122.290 120.570 -0.165 0.000 2.321 136 I HA 0.153 4.323 4.170 0.000 0.000 0.291 136 I C 0.558 176.653 176.117 -0.037 0.000 0.998 136 I CA -0.842 60.393 61.300 -0.109 0.000 1.227 136 I CB 1.142 39.138 38.000 -0.006 0.000 1.368 136 I HN -0.015 nan 8.210 nan 0.000 0.466 140 E N 3.631 123.284 120.200 -0.910 0.000 2.308 140 E HA 0.758 5.108 4.350 0.000 0.000 0.275 140 E C -1.252 174.904 176.600 -0.740 0.000 0.890 140 E CA -0.830 55.255 56.400 -0.524 0.000 0.754 140 E CB 2.365 31.966 29.700 -0.166 0.000 1.207 140 E HN 1.073 nan 8.360 nan 0.000 0.426 141 G N 1.327 109.903 108.800 -0.374 0.000 2.673 141 G HA2 0.477 4.438 3.960 0.000 0.000 0.292 141 G HA3 0.477 4.438 3.960 0.000 0.000 0.292 141 G C -1.302 173.587 174.900 -0.018 0.000 1.450 141 G CA -0.584 44.384 45.100 -0.221 0.000 0.837 141 G HN 0.345 nan 8.290 nan 0.000 0.505 142 T N 1.031 115.599 114.554 0.023 0.000 2.792 142 T HA 0.640 4.990 4.350 0.000 0.000 0.280 142 T C -0.260 174.479 174.700 0.065 0.000 0.990 142 T CA -0.128 62.000 62.100 0.046 0.000 0.960 142 T CB 1.137 70.035 68.868 0.050 0.000 0.939 142 T HN 0.397 nan 8.240 nan 0.000 0.439 143 I N 2.509 123.115 120.570 0.059 0.000 2.465 143 I HA 0.341 4.511 4.170 0.000 0.000 0.291 143 I C -0.014 176.133 176.117 0.050 0.000 1.014 143 I CA -0.786 60.553 61.300 0.067 0.000 1.093 143 I CB 2.360 40.383 38.000 0.038 0.000 1.267 143 I HN 0.411 nan 8.210 nan 0.000 0.431 144 Q N 4.699 124.532 119.800 0.054 0.000 2.360 144 Q HA 0.485 4.825 4.340 0.000 0.000 0.254 144 Q C -1.241 174.780 176.000 0.035 0.000 0.975 144 Q CA -0.497 55.330 55.803 0.041 0.000 0.912 144 Q CB 1.634 30.396 28.738 0.039 0.000 1.212 144 Q HN 0.445 nan 8.270 nan 0.000 0.452 145 V N 4.000 123.930 119.914 0.027 0.000 2.472 145 V HA 0.458 4.578 4.120 0.000 0.000 0.290 145 V C -0.264 175.840 176.094 0.017 0.000 1.037 145 V CA -0.691 61.621 62.300 0.020 0.000 0.908 145 V CB 1.728 33.562 31.823 0.019 0.000 0.985 145 V HN 0.461 nan 8.190 nan 0.000 0.454 146 V N 3.905 123.825 119.914 0.009 0.000 2.540 146 V HA 0.638 4.758 4.120 0.000 0.000 0.302 146 V C 0.121 176.214 176.094 -0.000 0.000 1.035 146 V CA -0.331 61.971 62.300 0.004 0.000 0.873 146 V CB 2.204 34.026 31.823 -0.002 0.000 0.992 146 V HN 1.030 nan 8.190 nan 0.000 0.428 147 S N 3.041 118.746 115.700 0.008 0.000 2.664 147 S HA 0.925 5.395 4.470 0.000 0.000 0.304 147 S C -0.216 174.387 174.600 0.004 0.000 1.099 147 S CA -0.214 57.997 58.200 0.019 0.000 1.003 147 S CB 2.235 65.460 63.200 0.041 0.000 1.092 147 S HN 0.959 nan 8.310 nan 0.000 0.525 148 T N -1.421 113.136 114.554 0.005 0.000 2.831 148 T HA 0.530 4.880 4.350 0.000 0.000 0.287 148 T C -0.320 174.316 174.700 -0.106 0.000 1.070 148 T CA -0.612 61.457 62.100 -0.051 0.000 1.010 148 T CB 0.937 69.754 68.868 -0.085 0.000 1.264 148 T HN 0.376 nan 8.240 nan 0.000 0.532 149 D N 0.152 120.455 120.400 -0.160 0.000 2.234 149 D HA 0.185 4.825 4.640 0.000 0.000 0.205 149 D C 0.429 176.436 176.300 -0.489 0.000 0.962 149 D CA 1.000 54.867 54.000 -0.221 0.000 0.855 149 D CB 0.357 41.073 40.800 -0.140 0.000 0.951 149 D HN 0.707 nan 8.370 nan 0.000 0.500 150 E N -0.790 119.097 120.200 -0.521 0.000 2.356 150 E HA 0.101 4.451 4.350 0.000 0.000 0.275 150 E C -0.673 175.654 176.600 -0.454 0.000 0.904 150 E CA -0.733 55.198 56.400 -0.782 0.000 0.757 150 E CB 1.139 30.626 29.700 -0.355 0.000 1.232 150 E HN 0.002 nan 8.360 nan 0.000 0.442 151 H N 2.857 121.737 119.070 -0.317 0.000 3.183 151 H HA -0.130 4.427 4.556 0.000 0.000 0.306 151 H C 1.175 176.483 175.328 -0.033 0.000 0.976 151 H CA 1.588 57.788 56.048 0.254 0.000 1.315 151 H CB 0.665 30.633 29.762 0.343 0.000 1.197 151 H HN 0.467 nan 8.280 nan 0.000 0.592 152 I N 3.303 123.707 120.570 -0.278 0.000 2.567 152 I HA -0.247 3.923 4.170 0.000 0.000 0.257 152 I C 2.110 178.219 176.117 -0.014 0.000 1.184 152 I CA 1.243 62.404 61.300 -0.231 0.000 1.451 152 I CB -0.530 37.212 38.000 -0.429 0.000 1.089 152 I HN 0.375 nan 8.210 nan 0.000 0.441 153 F N 0.731 120.871 119.950 0.316 0.000 2.473 153 F HA 0.163 4.690 4.527 0.000 0.000 0.294 153 F C 1.854 177.725 175.800 0.119 0.000 1.103 153 F CA -0.025 58.098 58.000 0.205 0.000 1.442 153 F CB 0.039 39.163 39.000 0.207 0.000 1.097 153 F HN -0.090 nan 8.300 nan 0.000 0.547 154 K N 0.000 120.564 120.400 0.273 0.000 2.780 154 K HA 0.000 4.320 4.320 0.000 0.000 0.191 154 K CA 0.000 56.376 56.287 0.148 0.000 0.838 154 K CB 0.000 32.567 32.500 0.112 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543