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 1smv_1_C DATA FIRST_RESID 39 DATA SEQUENCE QAGISMAPSA QGAMVRIRNP AVSSSRGAIT VLHCELTAEI GVTDSIVVSS DATA SEQUENCE ELVMPYTVGT WLRGVADNWS KYSWLSVRYT YIPSCPSSTA GSIHMGFQYD DATA SEQUENCE MADTVPVSVN KLSNLRGYVS GQVWSGSAGL cFINNSRcSD TSTAISTTLD DATA SEQUENCE VSELGKKWYP YKTSADYATA VGVDVNIATD LVPARLVIAL LDGSSSTAVA DATA SEQUENCE AGRIYDTYTI QMIEPTASAL NL 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 39 Q HA 0.000 nan 4.340 nan 0.000 0.214 39 Q C 0.000 176.004 176.000 0.006 0.000 1.003 39 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 39 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 40 A N 0.529 123.353 122.820 0.006 0.000 2.404 40 A HA 0.558 4.878 4.320 0.000 0.000 0.273 40 A C 1.140 178.728 177.584 0.008 0.000 1.144 40 A CA 0.941 52.981 52.037 0.006 0.000 0.806 40 A CB -0.206 18.797 19.000 0.005 0.000 1.080 40 A HN 1.054 nan 8.150 nan 0.000 0.509 41 G N 1.783 110.588 108.800 0.009 0.000 2.213 41 G HA2 -0.186 3.774 3.960 0.000 0.000 0.236 41 G HA3 -0.186 3.774 3.960 0.000 0.000 0.236 41 G C 0.121 175.029 174.900 0.013 0.000 0.991 41 G CA 0.136 45.242 45.100 0.011 0.000 0.629 41 G HN 0.746 nan 8.290 nan 0.000 0.517 42 I N 2.089 122.667 120.570 0.013 0.000 2.428 42 I HA 0.574 4.744 4.170 0.000 0.000 0.296 42 I C 0.330 176.459 176.117 0.020 0.000 0.985 42 I CA -0.429 60.880 61.300 0.016 0.000 1.260 42 I CB 1.820 39.828 38.000 0.013 0.000 1.389 42 I HN 0.259 nan 8.210 nan 0.000 0.484 43 S N 6.583 122.298 115.700 0.025 0.000 2.564 43 S HA 0.722 5.192 4.470 0.000 0.000 0.274 43 S C -0.843 173.780 174.600 0.038 0.000 1.124 43 S CA -1.039 57.181 58.200 0.034 0.000 0.869 43 S CB 2.430 65.656 63.200 0.042 0.000 1.105 43 S HN 0.366 nan 8.310 nan 0.000 0.472 44 M N 1.829 121.455 119.600 0.045 0.000 2.204 44 M HA 0.530 5.010 4.480 0.000 0.000 0.293 44 M C -0.488 175.850 176.300 0.063 0.000 0.994 44 M CA -0.663 54.661 55.300 0.041 0.000 0.925 44 M CB 1.433 34.049 32.600 0.027 0.000 1.577 44 M HN 0.944 nan 8.290 nan 0.000 0.439 45 A N 6.080 128.938 122.820 0.063 0.000 2.409 45 A HA 0.731 5.051 4.320 0.000 0.000 0.267 45 A C -1.859 175.735 177.584 0.017 0.000 1.127 45 A CA -0.741 51.347 52.037 0.084 0.000 0.795 45 A CB -0.481 18.549 19.000 0.050 0.000 1.061 45 A HN 0.610 nan 8.150 nan 0.000 0.502 46 P HA 0.271 nan 4.420 nan 0.000 0.279 46 P C 0.802 178.052 177.300 -0.083 0.000 1.276 46 P CA -0.411 62.689 63.100 -0.001 0.000 0.801 46 P CB 1.502 33.232 31.700 0.051 0.000 1.127 47 S N -0.788 114.869 115.700 -0.073 0.000 2.387 47 S HA 0.229 4.699 4.470 0.000 0.000 0.226 47 S C 0.656 175.188 174.600 -0.114 0.000 1.026 47 S CA 0.847 58.982 58.200 -0.109 0.000 0.972 47 S CB -0.467 62.692 63.200 -0.068 0.000 0.814 47 S HN 0.847 nan 8.310 nan 0.000 0.477 48 A N 0.180 122.974 122.820 -0.042 0.000 2.594 48 A HA 0.627 4.947 4.320 0.000 0.000 0.296 48 A C -1.483 176.136 177.584 0.058 0.000 1.061 48 A CA -0.793 51.248 52.037 0.007 0.000 0.689 48 A CB 0.989 19.987 19.000 -0.002 0.000 1.280 48 A HN 0.386 nan 8.150 nan 0.000 0.406 49 Q N 0.120 119.987 119.800 0.111 0.000 2.235 49 Q HA 0.605 4.945 4.340 0.000 0.000 0.256 49 Q C 0.109 176.142 176.000 0.054 0.000 0.951 49 Q CA -0.568 55.292 55.803 0.095 0.000 0.890 49 Q CB 2.213 31.031 28.738 0.133 0.000 1.279 49 Q HN 0.949 nan 8.270 nan 0.000 0.444 50 G N -0.079 108.739 108.800 0.029 0.000 2.513 50 G HA2 0.688 4.648 3.960 0.000 0.000 0.317 50 G HA3 0.688 4.648 3.960 0.000 0.000 0.317 50 G C -1.483 173.413 174.900 -0.007 0.000 1.277 50 G CA -0.577 44.528 45.100 0.009 0.000 0.955 50 G HN 0.575 nan 8.290 nan 0.000 0.484 51 A N 3.018 125.826 122.820 -0.019 0.000 2.476 51 A HA 0.613 4.933 4.320 0.000 0.000 0.280 51 A C -0.473 177.080 177.584 -0.051 0.000 1.081 51 A CA -0.561 51.452 52.037 -0.040 0.000 0.753 51 A CB 1.539 20.510 19.000 -0.047 0.000 1.248 51 A HN 0.624 nan 8.150 nan 0.000 0.424 52 M N 4.179 123.744 119.600 -0.059 0.000 2.151 52 M HA 0.254 4.734 4.480 0.000 0.000 0.349 52 M C -0.709 175.534 176.300 -0.096 0.000 1.284 52 M CA -0.236 55.026 55.300 -0.062 0.000 1.173 52 M CB 0.238 32.808 32.600 -0.050 0.000 1.469 52 M HN 0.438 nan 8.290 nan 0.000 0.439 53 V N 6.356 126.199 119.914 -0.119 0.000 2.508 53 V HA 0.326 4.446 4.120 0.000 0.000 0.281 53 V C 0.412 176.416 176.094 -0.151 0.000 1.041 53 V CA -0.156 62.024 62.300 -0.200 0.000 1.016 53 V CB 0.967 32.600 31.823 -0.316 0.000 0.984 53 V HN 0.757 nan 8.190 nan 0.000 0.478 54 R N 5.410 125.814 120.500 -0.159 0.000 2.575 54 R HA 0.467 4.807 4.340 0.000 0.000 0.292 54 R C -1.227 174.998 176.300 -0.125 0.000 1.246 54 R CA -0.535 55.497 56.100 -0.113 0.000 0.973 54 R CB 0.845 31.094 30.300 -0.085 0.000 1.187 54 R HN 0.705 nan 8.270 nan 0.000 0.478 55 I N 3.864 124.361 120.570 -0.122 0.000 2.441 55 I HA 0.299 4.469 4.170 0.000 0.000 0.287 55 I C 1.190 177.267 176.117 -0.068 0.000 1.049 55 I CA -0.103 61.125 61.300 -0.120 0.000 1.381 55 I CB 1.116 39.032 38.000 -0.140 0.000 1.409 55 I HN 0.692 nan 8.210 nan 0.000 0.523 56 R N 4.429 124.899 120.500 -0.050 0.000 2.541 56 R HA 0.378 4.718 4.340 0.000 0.000 0.263 56 R C -0.203 176.095 176.300 -0.004 0.000 1.112 56 R CA -0.645 55.437 56.100 -0.031 0.000 1.170 56 R CB -0.188 30.090 30.300 -0.037 0.000 1.167 56 R HN 0.727 nan 8.270 nan 0.000 0.582 57 N N 1.814 120.482 118.700 -0.053 0.000 2.458 57 N HA 0.176 4.916 4.740 0.000 0.000 0.258 57 N C -2.102 173.293 175.510 -0.191 0.000 1.219 57 N CA -0.538 52.435 53.050 -0.127 0.000 0.902 57 N CB 0.735 39.158 38.487 -0.107 0.000 1.076 57 N HN 0.600 nan 8.380 nan 0.000 0.455 58 P HA 0.043 nan 4.420 nan 0.000 0.266 58 P C -1.321 175.870 177.300 -0.181 0.000 1.195 58 P CA -0.238 62.528 63.100 -0.556 0.000 0.768 58 P CB 0.605 31.690 31.700 -1.025 0.000 0.838 59 A N 3.426 126.203 122.820 -0.072 0.000 2.249 59 A HA 0.552 4.872 4.320 0.000 0.000 0.314 59 A C -0.310 177.294 177.584 0.033 0.000 1.290 59 A CA -0.532 51.499 52.037 -0.009 0.000 0.893 59 A CB 0.455 19.454 19.000 -0.001 0.000 1.165 59 A HN 0.347 nan 8.150 nan 0.000 0.530 60 V N 2.148 122.090 119.914 0.047 0.000 2.735 60 V HA 0.851 4.971 4.120 0.000 0.000 0.310 60 V C -0.062 176.059 176.094 0.044 0.000 1.061 60 V CA -0.275 62.060 62.300 0.058 0.000 0.913 60 V CB 1.716 33.599 31.823 0.100 0.000 1.005 60 V HN 1.238 nan 8.190 nan 0.000 0.428 61 S N 1.504 117.221 115.700 0.029 0.000 2.542 61 S HA 0.605 5.075 4.470 0.000 0.000 0.276 61 S C -0.787 173.829 174.600 0.026 0.000 1.148 61 S CA -0.678 57.542 58.200 0.033 0.000 0.886 61 S CB 1.712 64.930 63.200 0.030 0.000 1.109 61 S HN 1.032 nan 8.310 nan 0.000 0.458 62 S N 1.642 117.368 115.700 0.044 0.000 2.429 62 S HA 0.823 5.293 4.470 0.000 0.000 0.302 62 S C 0.626 175.254 174.600 0.046 0.000 1.115 62 S CA -0.166 58.064 58.200 0.050 0.000 1.095 62 S CB 0.821 64.074 63.200 0.088 0.000 0.987 62 S HN 1.326 nan 8.310 nan 0.000 0.474 63 S N 2.933 118.658 115.700 0.041 0.000 2.397 63 S HA 0.544 5.014 4.470 0.000 0.000 0.261 63 S C 0.520 175.146 174.600 0.044 0.000 1.187 63 S CA -0.714 57.511 58.200 0.041 0.000 1.023 63 S CB 0.311 63.538 63.200 0.044 0.000 1.103 63 S HN 0.643 nan 8.310 nan 0.000 0.474 64 R N 0.681 121.206 120.500 0.041 0.000 2.522 64 R HA 0.465 4.805 4.340 0.000 0.000 0.290 64 R C 0.607 176.928 176.300 0.035 0.000 1.216 64 R CA 0.655 56.777 56.100 0.037 0.000 1.250 64 R CB -0.117 30.201 30.300 0.030 0.000 1.143 64 R HN 1.098 nan 8.270 nan 0.000 0.553 65 G N 1.643 110.467 108.800 0.041 0.000 2.905 65 G HA2 -0.246 3.714 3.960 0.000 0.000 0.199 65 G HA3 -0.246 3.714 3.960 0.000 0.000 0.199 65 G C -0.130 174.797 174.900 0.046 0.000 1.370 65 G CA -0.148 44.969 45.100 0.030 0.000 0.966 65 G HN 0.682 nan 8.290 nan 0.000 0.522 66 A N 0.417 123.263 122.820 0.044 0.000 2.327 66 A HA 0.764 5.084 4.320 0.000 0.000 0.283 66 A C -0.447 177.141 177.584 0.006 0.000 1.127 66 A CA 0.081 52.143 52.037 0.041 0.000 0.810 66 A CB 0.583 19.650 19.000 0.111 0.000 1.066 66 A HN 0.808 nan 8.150 nan 0.000 0.492 67 I N 1.164 121.671 120.570 -0.105 0.000 2.474 67 I HA 0.409 4.580 4.170 0.000 0.000 0.294 67 I C 0.066 176.063 176.117 -0.201 0.000 1.005 67 I CA 0.363 61.559 61.300 -0.173 0.000 1.113 67 I CB 2.439 40.210 38.000 -0.382 0.000 1.289 67 I HN 0.596 nan 8.210 nan 0.000 0.436 68 T N 4.988 119.484 114.554 -0.097 0.000 2.807 68 T HA 0.691 5.041 4.350 0.000 0.000 0.279 68 T C -0.520 174.173 174.700 -0.011 0.000 0.993 68 T CA -0.569 61.507 62.100 -0.041 0.000 0.970 68 T CB 1.707 70.585 68.868 0.016 0.000 0.950 68 T HN 0.183 nan 8.240 nan 0.000 0.441 69 V N 3.732 123.671 119.914 0.041 0.000 2.715 69 V HA 0.634 4.755 4.120 0.000 0.000 0.310 69 V C -0.687 175.517 176.094 0.183 0.000 1.054 69 V CA -0.837 61.541 62.300 0.130 0.000 0.928 69 V CB 2.022 33.972 31.823 0.212 0.000 1.007 69 V HN 0.727 nan 8.190 nan 0.000 0.437 70 L N 4.025 125.324 121.223 0.128 0.000 2.439 70 L HA 0.711 5.051 4.340 0.000 0.000 0.270 70 L C -1.002 175.861 176.870 -0.012 0.000 0.972 70 L CA -0.105 54.756 54.840 0.036 0.000 0.836 70 L CB 1.718 43.791 42.059 0.022 0.000 1.255 70 L HN 0.808 nan 8.230 nan 0.000 0.404 71 H N 1.593 120.364 119.070 -0.498 0.000 2.932 71 H HA 0.603 5.159 4.556 0.000 0.000 0.307 71 H C -1.677 173.256 175.328 -0.658 0.000 1.391 71 H CA -0.879 54.880 56.048 -0.481 0.000 1.130 71 H CB 1.816 31.445 29.762 -0.222 0.000 1.836 71 H HN 0.576 nan 8.280 nan 0.000 0.522 72 C N 1.370 120.192 119.300 -0.797 0.000 2.626 72 C HA 0.674 5.134 4.460 0.000 0.000 0.310 72 C C -0.940 173.771 174.990 -0.464 0.000 1.191 72 C CA -0.530 58.186 59.018 -0.504 0.000 1.517 72 C CB 1.334 28.878 27.740 -0.327 0.000 2.102 72 C HN 0.703 nan 8.230 nan 0.000 0.479 73 E N 1.095 121.254 120.200 -0.068 0.000 2.366 73 E HA 0.366 4.716 4.350 0.000 0.000 0.278 73 E C -1.403 175.278 176.600 0.134 0.000 0.923 73 E CA -0.734 55.694 56.400 0.047 0.000 0.761 73 E CB 2.264 32.055 29.700 0.151 0.000 1.231 73 E HN 0.597 nan 8.360 nan 0.000 0.443 74 L N 1.581 122.843 121.223 0.066 0.000 2.410 74 L HA 0.138 4.478 4.340 0.000 0.000 0.273 74 L C 0.656 177.455 176.870 -0.118 0.000 1.152 74 L CA 0.649 55.340 54.840 -0.249 0.000 0.855 74 L CB 0.815 42.689 42.059 -0.308 0.000 1.129 74 L HN 0.641 nan 8.230 nan 0.000 0.463 75 T N 3.318 117.797 114.554 -0.125 0.000 3.038 75 T HA 0.441 4.791 4.350 0.000 0.000 0.244 75 T C -0.003 174.686 174.700 -0.019 0.000 1.016 75 T CA 0.515 62.615 62.100 -0.000 0.000 1.098 75 T CB 0.293 69.238 68.868 0.128 0.000 0.954 75 T HN 0.704 nan 8.240 nan 0.000 0.469 76 A N 0.522 123.303 122.820 -0.064 0.000 2.594 76 A HA 0.705 5.026 4.320 0.000 0.000 0.295 76 A C -1.496 176.048 177.584 -0.066 0.000 1.071 76 A CA -0.733 51.276 52.037 -0.047 0.000 0.685 76 A CB 1.341 20.327 19.000 -0.023 0.000 1.285 76 A HN 0.108 nan 8.150 nan 0.000 0.405 77 E N 0.865 121.041 120.200 -0.039 0.000 2.204 77 E HA 0.555 4.905 4.350 0.000 0.000 0.276 77 E C -0.977 175.631 176.600 0.013 0.000 0.974 77 E CA -0.451 55.934 56.400 -0.025 0.000 0.815 77 E CB 1.770 31.456 29.700 -0.023 0.000 1.119 77 E HN 0.459 nan 8.360 nan 0.000 0.393 78 I N 0.993 121.594 120.570 0.051 0.000 2.569 78 I HA 0.533 4.703 4.170 0.000 0.000 0.296 78 I C 0.352 176.515 176.117 0.078 0.000 1.028 78 I CA -0.625 60.725 61.300 0.084 0.000 1.082 78 I CB 1.664 39.783 38.000 0.198 0.000 1.264 78 I HN 0.479 nan 8.210 nan 0.000 0.429 79 G N 4.746 113.577 108.800 0.052 0.000 2.719 79 G HA2 0.666 4.626 3.960 0.000 0.000 0.298 79 G HA3 0.666 4.626 3.960 0.000 0.000 0.298 79 G C -1.191 173.730 174.900 0.034 0.000 1.411 79 G CA -0.428 44.700 45.100 0.046 0.000 0.991 79 G HN 0.365 nan 8.290 nan 0.000 0.509 80 V N 0.003 119.940 119.914 0.039 0.000 2.850 80 V HA 0.946 5.066 4.120 0.000 0.000 0.315 80 V C 0.441 176.550 176.094 0.026 0.000 1.064 80 V CA -0.590 61.728 62.300 0.030 0.000 0.979 80 V CB 1.252 33.099 31.823 0.040 0.000 1.039 80 V HN 1.120 nan 8.190 nan 0.000 0.452 81 T N -1.742 112.823 114.554 0.019 0.000 2.804 81 T HA 0.397 4.747 4.350 0.000 0.000 0.290 81 T C 0.273 174.982 174.700 0.015 0.000 1.099 81 T CA 0.066 62.175 62.100 0.015 0.000 1.011 81 T CB 1.733 70.606 68.868 0.008 0.000 1.291 81 T HN 0.726 nan 8.240 nan 0.000 0.523 82 D N -0.170 120.237 120.400 0.012 0.000 2.317 82 D HA 0.177 4.817 4.640 0.000 0.000 0.211 82 D C 0.978 177.280 176.300 0.004 0.000 0.966 82 D CA 0.545 54.552 54.000 0.011 0.000 0.876 82 D CB -0.633 40.173 40.800 0.011 0.000 0.927 82 D HN 0.845 nan 8.370 nan 0.000 0.519 83 S N 0.143 115.843 115.700 -0.001 0.000 2.638 83 S HA 0.559 5.029 4.470 0.000 0.000 0.298 83 S C -0.071 174.520 174.600 -0.015 0.000 1.111 83 S CA -0.966 57.229 58.200 -0.008 0.000 1.027 83 S CB 1.030 64.225 63.200 -0.008 0.000 1.064 83 S HN 0.213 nan 8.310 nan 0.000 0.525 84 I N 2.135 122.689 120.570 -0.026 0.000 2.588 84 I HA 0.439 4.609 4.170 0.000 0.000 0.283 84 I C -1.176 174.921 176.117 -0.033 0.000 1.119 84 I CA -0.178 61.099 61.300 -0.039 0.000 1.419 84 I CB 0.818 38.781 38.000 -0.061 0.000 1.394 84 I HN 0.300 nan 8.210 nan 0.000 0.562 85 V N 7.989 127.883 119.914 -0.033 0.000 2.482 85 V HA 0.300 4.420 4.120 0.000 0.000 0.295 85 V C -0.297 175.774 176.094 -0.038 0.000 1.026 85 V CA -0.600 61.683 62.300 -0.029 0.000 0.856 85 V CB 1.632 33.443 31.823 -0.020 0.000 1.001 85 V HN 0.456 nan 8.190 nan 0.000 0.424 86 V N 3.607 123.497 119.914 -0.040 0.000 2.532 86 V HA 0.751 4.871 4.120 0.000 0.000 0.295 86 V C 0.225 176.291 176.094 -0.047 0.000 1.041 86 V CA -0.105 62.166 62.300 -0.049 0.000 0.926 86 V CB 1.882 33.675 31.823 -0.050 0.000 0.992 86 V HN 0.869 nan 8.190 nan 0.000 0.457 87 S N 2.609 118.272 115.700 -0.061 0.000 2.595 87 S HA 0.866 5.336 4.470 0.000 0.000 0.281 87 S C -0.647 173.899 174.600 -0.089 0.000 1.117 87 S CA -0.226 57.936 58.200 -0.063 0.000 0.873 87 S CB 2.030 65.194 63.200 -0.061 0.000 1.108 87 S HN 1.103 nan 8.310 nan 0.000 0.477 88 S N 1.910 117.560 115.700 -0.083 0.000 2.569 88 S HA 0.719 5.189 4.470 0.000 0.000 0.280 88 S C -1.506 173.032 174.600 -0.103 0.000 1.111 88 S CA -0.774 57.361 58.200 -0.108 0.000 0.887 88 S CB 1.908 65.061 63.200 -0.078 0.000 1.095 88 S HN 0.703 nan 8.310 nan 0.000 0.476 89 E N 1.416 121.533 120.200 -0.139 0.000 2.260 89 E HA 0.358 4.708 4.350 0.000 0.000 0.266 89 E C -1.196 175.354 176.600 -0.084 0.000 0.887 89 E CA -0.541 55.795 56.400 -0.106 0.000 0.777 89 E CB 1.471 31.084 29.700 -0.146 0.000 1.205 89 E HN 0.704 nan 8.360 nan 0.000 0.414 90 L N 3.101 124.290 121.223 -0.056 0.000 2.416 90 L HA 0.140 4.480 4.340 0.000 0.000 0.272 90 L C 0.791 177.661 176.870 -0.000 0.000 1.161 90 L CA -0.311 54.493 54.840 -0.060 0.000 0.845 90 L CB 0.904 42.872 42.059 -0.150 0.000 1.119 90 L HN 0.321 nan 8.230 nan 0.000 0.464 91 V N 6.718 126.651 119.914 0.031 0.000 2.174 91 V HA 0.351 4.471 4.120 0.000 0.000 0.259 91 V C 0.008 176.262 176.094 0.266 0.000 1.261 91 V CA -0.309 62.043 62.300 0.088 0.000 1.137 91 V CB -0.006 31.819 31.823 0.004 0.000 1.290 91 V HN 0.755 nan 8.190 nan 0.000 0.486 92 M N 4.229 123.961 119.600 0.220 0.000 2.501 92 M HA 0.676 5.156 4.480 0.000 0.000 0.293 92 M C -2.491 173.837 176.300 0.046 0.000 1.192 92 M CA -1.825 53.571 55.300 0.160 0.000 0.886 92 M CB 1.911 34.483 32.600 -0.046 0.000 1.710 92 M HN 0.017 nan 8.290 nan 0.000 0.457 93 P HA -0.239 nan 4.420 nan 0.000 0.219 93 P C 1.117 178.333 177.300 -0.141 0.000 1.158 93 P CA 1.952 64.868 63.100 -0.306 0.000 0.895 93 P CB -0.292 31.074 31.700 -0.557 0.000 0.792 94 Y N 0.294 120.410 120.300 -0.308 0.000 2.165 94 Y HA -0.228 4.322 4.550 0.000 0.000 0.286 94 Y C 2.197 178.045 175.900 -0.087 0.000 1.155 94 Y CA 2.426 60.411 58.100 -0.193 0.000 1.164 94 Y CB -0.836 37.459 38.460 -0.275 0.000 0.978 94 Y HN 0.067 nan 8.280 nan 0.000 0.513 95 T N -4.459 110.164 114.554 0.115 0.000 3.037 95 T HA 0.046 4.396 4.350 0.000 0.000 0.251 95 T C 1.779 176.510 174.700 0.051 0.000 1.079 95 T CA 0.696 62.850 62.100 0.090 0.000 1.067 95 T CB -0.586 68.330 68.868 0.080 0.000 0.948 95 T HN 0.092 nan 8.240 nan 0.000 0.496 96 V N 1.443 121.384 119.914 0.046 0.000 2.427 96 V HA 0.280 4.400 4.120 0.000 0.000 0.248 96 V C 1.510 177.634 176.094 0.049 0.000 1.051 96 V CA 1.562 63.892 62.300 0.051 0.000 1.048 96 V CB -0.723 31.105 31.823 0.009 0.000 0.666 96 V HN 0.852 nan 8.190 nan 0.000 0.456 97 G N -1.830 106.985 108.800 0.025 0.000 2.703 97 G HA2 0.411 4.371 3.960 0.000 0.000 0.294 97 G HA3 0.411 4.371 3.960 0.000 0.000 0.294 97 G C 0.392 175.330 174.900 0.063 0.000 1.451 97 G CA 0.387 45.541 45.100 0.090 0.000 0.869 97 G HN 0.086 nan 8.290 nan 0.000 0.516 98 T N -2.100 112.511 114.554 0.095 0.000 2.867 98 T HA -0.141 4.209 4.350 0.000 0.000 0.268 98 T C 1.696 176.486 174.700 0.150 0.000 1.057 98 T CA 1.612 63.754 62.100 0.071 0.000 1.136 98 T CB -0.038 68.882 68.868 0.087 0.000 0.874 98 T HN 0.466 nan 8.240 nan 0.000 0.466 99 W N 1.343 122.689 121.300 0.077 0.000 2.452 99 W HA 0.286 4.946 4.660 0.000 0.000 0.313 99 W C 2.031 178.612 176.519 0.103 0.000 1.176 99 W CA 0.041 57.453 57.345 0.113 0.000 1.350 99 W CB -0.803 28.782 29.460 0.208 0.000 1.148 99 W HN 0.151 nan 8.180 nan 0.000 0.498 100 L N 1.960 123.362 121.223 0.300 0.000 2.021 100 L HA -0.267 4.073 4.340 0.000 0.000 0.215 100 L C 2.697 179.535 176.870 -0.054 0.000 1.074 100 L CA 2.756 57.647 54.840 0.086 0.000 0.760 100 L CB -1.199 40.854 42.059 -0.011 0.000 0.889 100 L HN 0.154 nan 8.230 nan 0.000 0.433 101 R N -0.725 119.739 120.500 -0.061 0.000 2.112 101 R HA -0.206 4.134 4.340 0.000 0.000 0.242 101 R C 2.106 178.385 176.300 -0.035 0.000 1.137 101 R CA 2.020 58.064 56.100 -0.092 0.000 0.944 101 R CB -1.041 29.070 30.300 -0.314 0.000 0.857 101 R HN 0.558 nan 8.270 nan 0.000 0.435 102 G N -0.506 108.209 108.800 -0.142 0.000 2.448 102 G HA2 -0.091 3.869 3.960 0.000 0.000 0.218 102 G HA3 -0.091 3.869 3.960 0.000 0.000 0.218 102 G C 1.365 176.128 174.900 -0.228 0.000 1.135 102 G CA 0.592 45.589 45.100 -0.171 0.000 0.784 102 G HN 0.248 nan 8.290 nan 0.000 0.543 103 V N 1.372 121.093 119.914 -0.321 0.000 2.302 103 V HA 0.008 4.128 4.120 0.000 0.000 0.243 103 V C 3.245 179.351 176.094 0.021 0.000 1.036 103 V CA 1.719 63.870 62.300 -0.249 0.000 1.020 103 V CB -0.746 30.787 31.823 -0.483 0.000 0.657 103 V HN 0.393 nan 8.190 nan 0.000 0.453 104 A N 0.367 123.186 122.820 -0.002 0.000 2.076 104 A HA -0.235 4.085 4.320 0.000 0.000 0.220 104 A C 1.990 179.483 177.584 -0.151 0.000 1.160 104 A CA 2.089 54.176 52.037 0.085 0.000 0.653 104 A CB -1.198 17.875 19.000 0.121 0.000 0.801 104 A HN 0.658 nan 8.150 nan 0.000 0.455 105 D N -0.125 119.978 120.400 -0.496 0.000 2.310 105 D HA -0.134 4.506 4.640 0.000 0.000 0.212 105 D C 1.462 177.475 176.300 -0.478 0.000 0.965 105 D CA 1.265 54.669 54.000 -0.994 0.000 0.879 105 D CB -0.945 39.497 40.800 -0.595 0.000 0.921 105 D HN 0.751 nan 8.370 nan 0.000 0.510 106 N N -1.223 117.326 118.700 -0.251 0.000 2.461 106 N HA 0.102 4.842 4.740 0.000 0.000 0.188 106 N C -0.141 175.056 175.510 -0.522 0.000 1.134 106 N CA 0.102 52.901 53.050 -0.417 0.000 0.878 106 N CB 0.308 38.421 38.487 -0.624 0.000 0.972 106 N HN 0.545 nan 8.380 nan 0.000 0.456 107 W N -0.510 120.690 121.300 -0.166 0.000 2.761 107 W HA 0.298 4.958 4.660 0.000 0.000 0.340 107 W C 0.708 177.205 176.519 -0.037 0.000 1.072 107 W CA -0.845 56.455 57.345 -0.075 0.000 1.215 107 W CB 1.589 31.036 29.460 -0.022 0.000 1.420 107 W HN -0.113 nan 8.180 nan 0.000 0.519 108 S N 1.050 116.862 115.700 0.186 0.000 2.371 108 S HA -0.026 4.444 4.470 0.000 0.000 0.224 108 S C 0.482 175.220 174.600 0.230 0.000 1.029 108 S CA 1.111 59.400 58.200 0.149 0.000 0.978 108 S CB 0.156 63.396 63.200 0.067 0.000 0.833 108 S HN 0.275 nan 8.310 nan 0.000 0.466 109 K N -0.470 120.073 120.400 0.237 0.000 2.466 109 K HA 0.557 4.877 4.320 0.000 0.000 0.260 109 K C -1.465 175.369 176.600 0.390 0.000 1.011 109 K CA -0.838 55.606 56.287 0.261 0.000 0.871 109 K CB 2.169 34.737 32.500 0.114 0.000 1.404 109 K HN 0.275 nan 8.250 nan 0.000 0.450 110 Y N -2.806 117.691 120.300 0.329 0.000 2.705 110 Y HA 0.693 5.243 4.550 0.000 0.000 0.332 110 Y C -1.118 174.888 175.900 0.176 0.000 1.221 110 Y CA -1.077 57.168 58.100 0.241 0.000 1.059 110 Y CB 1.792 40.206 38.460 -0.076 0.000 1.298 110 Y HN 0.461 nan 8.280 nan 0.000 0.459 111 S N 0.239 115.949 115.700 0.016 0.000 2.572 111 S HA 0.457 4.927 4.470 0.000 0.000 0.274 111 S C -2.224 172.350 174.600 -0.044 0.000 1.150 111 S CA -0.658 57.372 58.200 -0.283 0.000 0.944 111 S CB 0.528 63.202 63.200 -0.877 0.000 1.071 111 S HN 0.676 nan 8.310 nan 0.000 0.479 112 W N 5.286 126.636 121.300 0.084 0.000 2.345 112 W HA 0.381 5.041 4.660 0.000 0.000 0.308 112 W C 1.175 177.695 176.519 0.002 0.000 1.273 112 W CA -0.565 56.825 57.345 0.074 0.000 1.243 112 W CB 0.707 30.204 29.460 0.061 0.000 1.260 112 W HN 0.589 nan 8.180 nan 0.000 0.509 113 L N 2.709 124.110 121.223 0.296 0.000 2.298 113 L HA 0.112 4.452 4.340 0.000 0.000 0.209 113 L C 0.933 177.878 176.870 0.125 0.000 1.084 113 L CA 0.742 55.671 54.840 0.149 0.000 0.816 113 L CB 0.081 42.210 42.059 0.116 0.000 0.967 113 L HN 0.416 nan 8.230 nan 0.000 0.460 114 S N -0.883 114.914 115.700 0.161 0.000 2.560 114 S HA 0.522 4.992 4.470 0.000 0.000 0.283 114 S C -1.399 173.194 174.600 -0.012 0.000 1.141 114 S CA -0.583 57.646 58.200 0.048 0.000 0.902 114 S CB 1.684 64.904 63.200 0.033 0.000 1.104 114 S HN -0.208 nan 8.310 nan 0.000 0.454 115 V N 4.747 124.560 119.914 -0.167 0.000 2.612 115 V HA 0.673 4.793 4.120 0.000 0.000 0.301 115 V C -0.294 175.649 176.094 -0.252 0.000 1.059 115 V CA -0.651 61.452 62.300 -0.328 0.000 0.886 115 V CB 1.735 33.177 31.823 -0.635 0.000 1.007 115 V HN 0.923 nan 8.190 nan 0.000 0.426 116 R N 3.581 123.904 120.500 -0.294 0.000 2.628 116 R HA 0.638 4.978 4.340 0.000 0.000 0.288 116 R C -2.138 173.975 176.300 -0.312 0.000 0.980 116 R CA -0.597 55.372 56.100 -0.218 0.000 0.891 116 R CB 2.013 32.176 30.300 -0.229 0.000 1.188 116 R HN 0.617 nan 8.270 nan 0.000 0.450 117 Y N 1.598 121.878 120.300 -0.033 0.000 2.335 117 Y HA 0.357 4.907 4.550 0.000 0.000 0.338 117 Y C -0.235 175.653 175.900 -0.020 0.000 0.977 117 Y CA -0.385 57.704 58.100 -0.018 0.000 1.114 117 Y CB 2.659 41.090 38.460 -0.047 0.000 1.182 117 Y HN 0.451 nan 8.280 nan 0.000 0.463 118 T N 3.188 117.845 114.554 0.171 0.000 2.824 118 T HA 0.227 4.577 4.350 0.000 0.000 0.282 118 T C -1.495 173.345 174.700 0.233 0.000 0.993 118 T CA -0.747 61.454 62.100 0.168 0.000 0.967 118 T CB 0.748 69.721 68.868 0.174 0.000 0.960 118 T HN 0.433 nan 8.240 nan 0.000 0.441 119 Y N 4.352 124.698 120.300 0.076 0.000 2.320 119 Y HA 0.602 5.152 4.550 0.000 0.000 0.334 119 Y C -0.904 175.044 175.900 0.080 0.000 1.055 119 Y CA -1.298 56.837 58.100 0.059 0.000 1.143 119 Y CB 0.519 38.971 38.460 -0.013 0.000 1.193 119 Y HN 0.436 nan 8.280 nan 0.000 0.477 120 I N 9.112 129.383 120.570 -0.498 0.000 2.418 120 I HA 0.313 4.484 4.170 0.000 0.000 0.287 120 I C -2.463 173.232 176.117 -0.703 0.000 1.008 120 I CA -2.638 58.443 61.300 -0.364 0.000 1.104 120 I CB 1.750 39.719 38.000 -0.053 0.000 1.264 120 I HN 0.528 nan 8.210 nan 0.000 0.438 121 P HA 0.207 nan 4.420 nan 0.000 0.276 121 P C -0.017 177.223 177.300 -0.100 0.000 1.244 121 P CA -0.199 62.742 63.100 -0.265 0.000 0.801 121 P CB 1.296 33.020 31.700 0.040 0.000 1.006 122 S N -1.240 114.452 115.700 -0.014 0.000 3.082 122 S HA 0.275 4.745 4.470 0.000 0.000 0.253 122 S C 0.348 174.978 174.600 0.049 0.000 0.961 122 S CA -0.509 57.699 58.200 0.012 0.000 1.129 122 S CB -1.387 61.811 63.200 -0.004 0.000 1.083 122 S HN 0.702 nan 8.310 nan 0.000 0.605 123 C N -0.505 118.850 119.300 0.092 0.000 3.044 123 C HA 0.949 5.409 4.460 0.000 0.000 0.315 123 C C -3.084 171.970 174.990 0.106 0.000 1.320 123 C CA -2.099 56.976 59.018 0.095 0.000 1.582 123 C CB 0.649 28.462 27.740 0.122 0.000 2.039 123 C HN 0.245 nan 8.230 nan 0.000 0.466 124 P HA 0.289 nan 4.420 nan 0.000 0.276 124 P C 0.721 177.921 177.300 -0.166 0.000 1.252 124 P CA -0.242 62.835 63.100 -0.039 0.000 0.802 124 P CB 0.762 32.418 31.700 -0.073 0.000 1.035 125 S N -1.117 114.321 115.700 -0.437 0.000 2.595 125 S HA -0.116 4.354 4.470 0.000 0.000 0.235 125 S C 1.401 175.359 174.600 -1.069 0.000 0.974 125 S CA 1.045 58.445 58.200 -1.334 0.000 0.942 125 S CB -1.295 61.010 63.200 -1.493 0.000 0.766 125 S HN 0.502 nan 8.310 nan 0.000 0.536 126 S N 0.103 115.513 115.700 -0.483 0.000 2.558 126 S HA 0.104 4.574 4.470 0.000 0.000 0.217 126 S C 0.589 175.100 174.600 -0.148 0.000 0.975 126 S CA -0.283 57.750 58.200 -0.278 0.000 0.912 126 S CB -0.641 62.459 63.200 -0.167 0.000 0.776 126 S HN 0.384 nan 8.310 nan 0.000 0.526 127 T N 3.404 117.896 114.554 -0.104 0.000 2.870 127 T HA 0.586 4.936 4.350 0.000 0.000 0.300 127 T C 0.237 175.028 174.700 0.152 0.000 0.989 127 T CA 0.014 62.146 62.100 0.053 0.000 1.139 127 T CB 1.032 69.972 68.868 0.120 0.000 0.920 127 T HN 0.503 nan 8.240 nan 0.000 0.537 128 A N 2.647 125.536 122.820 0.114 0.000 2.327 128 A HA 0.841 5.161 4.320 0.000 0.000 0.283 128 A C 0.730 178.392 177.584 0.128 0.000 1.127 128 A CA 0.060 52.175 52.037 0.129 0.000 0.810 128 A CB 0.208 19.255 19.000 0.079 0.000 1.066 128 A HN 1.349 nan 8.150 nan 0.000 0.492 129 G N -0.157 108.718 108.800 0.124 0.000 2.317 129 G HA2 0.556 4.517 3.960 0.000 0.000 0.445 129 G HA3 0.556 4.517 3.960 0.000 0.000 0.445 129 G C -0.703 174.220 174.900 0.038 0.000 1.486 129 G CA -0.092 45.056 45.100 0.079 0.000 0.991 129 G HN 2.149 nan 8.290 nan 0.000 0.660 130 S N -0.384 115.321 115.700 0.009 0.000 2.564 130 S HA 0.831 5.301 4.470 0.000 0.000 0.274 130 S C -0.712 173.829 174.600 -0.099 0.000 1.124 130 S CA -0.713 57.438 58.200 -0.082 0.000 0.869 130 S CB 2.241 65.437 63.200 -0.006 0.000 1.105 130 S HN 1.726 nan 8.310 nan 0.000 0.472 131 I N 1.920 122.288 120.570 -0.337 0.000 2.603 131 I HA 0.588 4.758 4.170 0.000 0.000 0.300 131 I C -1.232 174.583 176.117 -0.504 0.000 1.017 131 I CA -0.690 60.415 61.300 -0.325 0.000 1.098 131 I CB 1.439 39.088 38.000 -0.584 0.000 1.279 131 I HN 0.835 nan 8.210 nan 0.000 0.437 132 H N 7.506 126.435 119.070 -0.235 0.000 2.759 132 H HA 0.506 5.062 4.556 0.000 0.000 0.354 132 H C -1.224 173.970 175.328 -0.224 0.000 1.074 132 H CA -0.821 55.089 56.048 -0.230 0.000 1.226 132 H CB 2.233 31.978 29.762 -0.027 0.000 1.648 132 H HN 0.470 nan 8.280 nan 0.000 0.529 133 M N 1.353 120.825 119.600 -0.213 0.000 2.572 133 M HA 0.610 5.090 4.480 0.000 0.000 0.299 133 M C -0.062 176.127 176.300 -0.186 0.000 1.205 133 M CA -0.610 54.547 55.300 -0.239 0.000 0.876 133 M CB 3.276 35.680 32.600 -0.326 0.000 1.728 133 M HN 0.823 nan 8.290 nan 0.000 0.458 134 G N 0.853 109.476 108.800 -0.295 0.000 2.523 134 G HA2 0.686 4.647 3.960 0.000 0.000 0.291 134 G HA3 0.686 4.647 3.960 0.000 0.000 0.291 134 G C -2.295 172.344 174.900 -0.435 0.000 1.450 134 G CA -0.640 44.339 45.100 -0.201 0.000 0.790 134 G HN 0.469 nan 8.290 nan 0.000 0.496 135 F N 0.020 119.927 119.950 -0.072 0.000 2.492 135 F HA 0.689 5.216 4.527 0.000 0.000 0.327 135 F C 0.574 176.204 175.800 -0.283 0.000 1.079 135 F CA -0.537 57.309 58.000 -0.258 0.000 0.967 135 F CB 2.465 41.225 39.000 -0.399 0.000 1.169 135 F HN 0.244 nan 8.300 nan 0.000 0.472 136 Q N 1.034 120.711 119.800 -0.204 0.000 2.394 136 Q HA 0.344 4.684 4.340 0.000 0.000 0.273 136 Q C -1.159 174.679 176.000 -0.270 0.000 1.089 136 Q CA -0.667 55.080 55.803 -0.095 0.000 0.812 136 Q CB 2.457 31.187 28.738 -0.013 0.000 1.353 136 Q HN 0.737 nan 8.270 nan 0.000 0.438 137 Y N -0.955 119.396 120.300 0.084 0.000 2.527 137 Y HA 0.182 4.732 4.550 0.000 0.000 0.247 137 Y C -0.063 175.881 175.900 0.074 0.000 1.138 137 Y CA -0.412 57.734 58.100 0.075 0.000 1.228 137 Y CB 1.037 39.533 38.460 0.060 0.000 1.252 137 Y HN 0.461 nan 8.280 nan 0.000 0.531 138 D N 0.032 120.547 120.400 0.192 0.000 2.454 138 D HA 0.213 4.853 4.640 0.000 0.000 0.247 138 D C 0.775 177.136 176.300 0.102 0.000 1.129 138 D CA -0.262 53.820 54.000 0.136 0.000 0.877 138 D CB 1.020 41.887 40.800 0.112 0.000 1.082 138 D HN -0.028 nan 8.370 nan 0.000 0.537 139 M N 2.733 122.395 119.600 0.104 0.000 2.331 139 M HA -0.095 4.385 4.480 0.000 0.000 0.260 139 M C 1.768 178.109 176.300 0.067 0.000 1.072 139 M CA 1.279 56.634 55.300 0.092 0.000 1.065 139 M CB -0.215 32.463 32.600 0.130 0.000 1.392 139 M HN 0.543 nan 8.290 nan 0.000 0.427 140 A N -1.057 121.798 122.820 0.059 0.000 2.119 140 A HA -0.024 4.296 4.320 0.000 0.000 0.216 140 A C 0.760 178.365 177.584 0.036 0.000 1.152 140 A CA 0.424 52.486 52.037 0.041 0.000 0.708 140 A CB -0.548 18.474 19.000 0.036 0.000 0.805 140 A HN 0.313 nan 8.150 nan 0.000 0.460 141 D N 0.669 121.095 120.400 0.044 0.000 2.368 141 D HA 0.243 4.883 4.640 0.000 0.000 0.240 141 D C 0.250 176.565 176.300 0.025 0.000 1.169 141 D CA 0.597 54.619 54.000 0.037 0.000 0.906 141 D CB 0.450 41.279 40.800 0.049 0.000 1.187 141 D HN 0.095 nan 8.370 nan 0.000 0.435 142 T N 0.588 115.152 114.554 0.017 0.000 2.913 142 T HA 0.209 4.559 4.350 0.000 0.000 0.297 142 T C 0.356 175.057 174.700 0.002 0.000 1.029 142 T CA -0.599 61.506 62.100 0.007 0.000 1.104 142 T CB 0.855 69.725 68.868 0.002 0.000 0.964 142 T HN -0.020 nan 8.240 nan 0.000 0.532 143 V N 5.925 125.836 119.914 -0.005 0.000 2.637 143 V HA 0.165 4.285 4.120 0.000 0.000 0.296 143 V C -1.777 174.305 176.094 -0.021 0.000 1.046 143 V CA -1.548 60.742 62.300 -0.015 0.000 1.066 143 V CB 0.519 32.329 31.823 -0.021 0.000 0.968 143 V HN 0.769 nan 8.190 nan 0.000 0.483 144 P HA 0.023 nan 4.420 nan 0.000 0.266 144 P C 0.227 177.503 177.300 -0.040 0.000 1.193 144 P CA 0.222 63.302 63.100 -0.034 0.000 0.770 144 P CB 0.373 32.050 31.700 -0.040 0.000 0.836 145 V N -1.121 118.767 119.914 -0.043 0.000 3.159 145 V HA 0.432 4.552 4.120 0.000 0.000 0.333 145 V C -0.170 175.890 176.094 -0.058 0.000 1.424 145 V CA 0.205 62.478 62.300 -0.045 0.000 1.125 145 V CB -0.498 31.304 31.823 -0.034 0.000 1.075 145 V HN 0.612 nan 8.190 nan 0.000 0.482 146 S N -1.422 114.234 115.700 -0.073 0.000 2.565 146 S HA 0.430 4.900 4.470 0.000 0.000 0.274 146 S C 0.114 174.638 174.600 -0.126 0.000 1.144 146 S CA 0.155 58.299 58.200 -0.094 0.000 0.849 146 S CB 1.442 64.597 63.200 -0.075 0.000 1.103 146 S HN 1.111 nan 8.310 nan 0.000 0.455 147 V N 1.536 121.345 119.914 -0.176 0.000 2.759 147 V HA -0.085 4.035 4.120 0.000 0.000 0.256 147 V C 1.900 177.896 176.094 -0.164 0.000 1.080 147 V CA 2.656 64.823 62.300 -0.222 0.000 1.101 147 V CB -1.140 30.452 31.823 -0.384 0.000 0.698 147 V HN 0.956 nan 8.190 nan 0.000 0.477 148 N N 1.031 119.654 118.700 -0.128 0.000 2.080 148 N HA -0.183 4.557 4.740 0.000 0.000 0.189 148 N C 1.811 177.239 175.510 -0.136 0.000 1.036 148 N CA 2.314 55.292 53.050 -0.120 0.000 0.846 148 N CB -0.370 38.068 38.487 -0.081 0.000 1.015 148 N HN 0.555 nan 8.380 nan 0.000 0.423 149 K N 0.122 120.458 120.400 -0.107 0.000 2.057 149 K HA -0.018 4.302 4.320 0.000 0.000 0.207 149 K C 2.090 178.620 176.600 -0.117 0.000 1.049 149 K CA 0.836 57.068 56.287 -0.092 0.000 0.931 149 K CB -0.341 32.122 32.500 -0.062 0.000 0.714 149 K HN 0.165 nan 8.250 nan 0.000 0.440 150 L N 1.019 122.167 121.223 -0.126 0.000 2.042 150 L HA -0.258 4.082 4.340 0.000 0.000 0.210 150 L C 2.319 179.003 176.870 -0.309 0.000 1.076 150 L CA 1.700 56.474 54.840 -0.109 0.000 0.749 150 L CB -0.453 41.591 42.059 -0.025 0.000 0.893 150 L HN 0.331 nan 8.230 nan 0.000 0.432 151 S N -0.973 114.358 115.700 -0.614 0.000 2.440 151 S HA -0.178 4.292 4.470 0.000 0.000 0.238 151 S C 1.565 175.805 174.600 -0.600 0.000 1.010 151 S CA 1.268 58.731 58.200 -1.228 0.000 0.972 151 S CB -0.526 62.193 63.200 -0.801 0.000 0.774 151 S HN 0.512 nan 8.310 nan 0.000 0.501 152 N N 0.968 119.496 118.700 -0.285 0.000 2.463 152 N HA 0.225 4.965 4.740 0.000 0.000 0.181 152 N C 0.426 175.916 175.510 -0.033 0.000 1.078 152 N CA 0.154 53.129 53.050 -0.124 0.000 0.902 152 N CB -0.142 38.297 38.487 -0.080 0.000 0.970 152 N HN 0.467 nan 8.380 nan 0.000 0.451 153 L N 1.199 122.418 121.223 -0.006 0.000 2.476 153 L HA 0.100 4.440 4.340 0.000 0.000 0.264 153 L C 1.268 178.244 176.870 0.176 0.000 1.224 153 L CA -0.376 54.526 54.840 0.104 0.000 0.821 153 L CB 0.387 42.513 42.059 0.111 0.000 1.101 153 L HN -0.031 nan 8.230 nan 0.000 0.488 154 R N 1.129 121.783 120.500 0.257 0.000 2.347 154 R HA 0.177 4.517 4.340 0.000 0.000 0.304 154 R C 0.570 177.086 176.300 0.361 0.000 1.072 154 R CA 0.811 57.084 56.100 0.288 0.000 0.980 154 R CB 0.248 30.761 30.300 0.354 0.000 0.986 154 R HN 0.859 nan 8.270 nan 0.000 0.448 155 G N 3.681 112.652 108.800 0.284 0.000 2.137 155 G HA2 -0.329 3.631 3.960 0.000 0.000 0.237 155 G HA3 -0.329 3.631 3.960 0.000 0.000 0.237 155 G C -0.107 174.899 174.900 0.176 0.000 1.002 155 G CA 0.380 45.646 45.100 0.276 0.000 0.702 155 G HN 0.726 nan 8.290 nan 0.000 0.515 156 Y N 0.832 121.164 120.300 0.054 0.000 2.597 156 Y HA 0.387 4.937 4.550 0.000 0.000 0.336 156 Y C 0.614 176.504 175.900 -0.016 0.000 1.216 156 Y CA 0.384 58.486 58.100 0.003 0.000 1.463 156 Y CB 0.878 39.349 38.460 0.019 0.000 1.303 156 Y HN 0.940 nan 8.280 nan 0.000 0.576 157 V N 2.059 121.460 119.914 -0.855 0.000 2.969 157 V HA 0.746 4.866 4.120 0.000 0.000 0.304 157 V C -0.831 174.718 176.094 -0.909 0.000 1.192 157 V CA -0.783 61.101 62.300 -0.693 0.000 0.962 157 V CB 1.554 33.173 31.823 -0.340 0.000 1.045 157 V HN 0.763 nan 8.190 nan 0.000 0.428 158 S N 1.139 116.410 115.700 -0.715 0.000 2.671 158 S HA 1.060 5.530 4.470 0.000 0.000 0.299 158 S C 0.028 174.331 174.600 -0.494 0.000 1.116 158 S CA -0.158 57.607 58.200 -0.724 0.000 0.912 158 S CB 1.924 64.782 63.200 -0.571 0.000 1.130 158 S HN 1.955 nan 8.310 nan 0.000 0.501 159 G N 0.565 109.056 108.800 -0.514 0.000 2.377 159 G HA2 0.399 4.359 3.960 0.000 0.000 0.297 159 G HA3 0.399 4.359 3.960 0.000 0.000 0.297 159 G C -2.108 172.552 174.900 -0.400 0.000 1.547 159 G CA -0.903 43.962 45.100 -0.390 0.000 0.833 159 G HN 0.544 nan 8.290 nan 0.000 0.583 160 Q N 0.037 119.576 119.800 -0.435 0.000 2.330 160 Q HA 0.233 4.573 4.340 0.000 0.000 0.279 160 Q C 1.393 177.153 176.000 -0.400 0.000 1.024 160 Q CA -0.249 55.258 55.803 -0.493 0.000 0.900 160 Q CB 2.165 30.309 28.738 -0.991 0.000 1.221 160 Q HN 0.388 nan 8.270 nan 0.000 0.396 161 V N 4.333 124.139 119.914 -0.180 0.000 2.828 161 V HA -0.174 3.947 4.120 0.000 0.000 0.260 161 V C 0.875 177.112 176.094 0.238 0.000 1.101 161 V CA 1.529 63.827 62.300 -0.003 0.000 1.123 161 V CB -0.399 31.466 31.823 0.069 0.000 0.704 161 V HN 0.901 nan 8.190 nan 0.000 0.493 162 W N -1.444 119.925 121.300 0.114 0.000 3.239 162 W HA 0.508 5.168 4.660 0.000 0.000 0.368 162 W C 0.346 176.923 176.519 0.097 0.000 1.154 162 W CA 0.237 57.644 57.345 0.103 0.000 1.860 162 W CB -0.465 29.027 29.460 0.054 0.000 1.094 162 W HN 0.277 nan 8.180 nan 0.000 0.643 163 S N -0.193 115.459 115.700 -0.080 0.000 2.810 163 S HA 0.730 5.201 4.470 0.000 0.000 0.315 163 S C 0.709 175.332 174.600 0.037 0.000 1.138 163 S CA 0.405 58.531 58.200 -0.124 0.000 0.889 163 S CB 1.356 64.257 63.200 -0.498 0.000 1.236 163 S HN 0.671 nan 8.310 nan 0.000 0.548 164 G N 0.561 109.367 108.800 0.009 0.000 2.192 164 G HA2 -0.241 3.719 3.960 0.000 0.000 0.193 164 G HA3 -0.241 3.719 3.960 0.000 0.000 0.193 164 G C 0.910 175.835 174.900 0.041 0.000 0.999 164 G CA 0.917 46.054 45.100 0.061 0.000 0.659 164 G HN 1.518 nan 8.290 nan 0.000 0.503 165 S N 0.224 115.935 115.700 0.018 0.000 2.465 165 S HA 0.239 4.709 4.470 0.000 0.000 0.241 165 S C 2.449 177.038 174.600 -0.019 0.000 1.000 165 S CA 1.490 59.687 58.200 -0.004 0.000 0.964 165 S CB -0.228 62.974 63.200 0.003 0.000 0.763 165 S HN 1.707 nan 8.310 nan 0.000 0.512 166 A N 1.482 124.295 122.820 -0.010 0.000 2.125 166 A HA 0.277 4.597 4.320 0.000 0.000 0.219 166 A C 2.130 179.676 177.584 -0.062 0.000 1.156 166 A CA 1.097 53.111 52.037 -0.038 0.000 0.671 166 A CB -1.231 17.757 19.000 -0.021 0.000 0.794 166 A HN 0.652 nan 8.150 nan 0.000 0.459 167 G N -0.854 107.960 108.800 0.023 0.000 2.920 167 G HA2 0.147 4.107 3.960 0.000 0.000 0.208 167 G HA3 0.147 4.107 3.960 0.000 0.000 0.208 167 G C 1.197 176.103 174.900 0.009 0.000 1.159 167 G CA 0.583 45.759 45.100 0.127 0.000 0.784 167 G HN 0.428 nan 8.290 nan 0.000 0.535 168 L N 1.769 122.943 121.223 -0.082 0.000 2.043 168 L HA -0.197 4.143 4.340 0.000 0.000 0.212 168 L C 2.993 179.758 176.870 -0.176 0.000 1.075 168 L CA 2.261 57.030 54.840 -0.118 0.000 0.752 168 L CB -0.809 41.178 42.059 -0.119 0.000 0.891 168 L HN 0.429 nan 8.230 nan 0.000 0.432 169 c N -1.832 116.595 118.600 -0.289 0.000 2.403 169 c HA -0.174 4.396 4.570 0.000 0.000 0.282 169 c C 2.478 176.397 174.090 -0.285 0.000 1.297 169 c CA 0.245 56.383 56.329 -0.319 0.000 1.785 169 c CB -2.177 40.091 42.510 -0.402 0.000 1.963 169 c HN 0.516 nan 8.230 nan 0.000 0.507 170 F N 1.759 121.666 119.950 -0.071 0.000 2.186 170 F HA 0.097 4.624 4.527 0.000 0.000 0.299 170 F C 2.388 178.126 175.800 -0.103 0.000 1.090 170 F CA 1.360 59.317 58.000 -0.072 0.000 1.307 170 F CB -0.629 38.340 39.000 -0.052 0.000 1.019 170 F HN 0.200 nan 8.300 nan 0.000 0.489 171 I N -0.578 120.012 120.570 0.033 0.000 2.296 171 I HA -0.174 3.996 4.170 0.000 0.000 0.242 171 I C 1.870 177.901 176.117 -0.144 0.000 1.087 171 I CA 0.865 62.102 61.300 -0.104 0.000 1.393 171 I CB -0.542 37.305 38.000 -0.255 0.000 1.093 171 I HN -0.042 nan 8.210 nan 0.000 0.421 172 N N 1.308 119.917 118.700 -0.151 0.000 2.381 172 N HA -0.141 4.599 4.740 0.000 0.000 0.182 172 N C 1.107 176.556 175.510 -0.102 0.000 1.025 172 N CA 1.340 54.308 53.050 -0.137 0.000 0.888 172 N CB -0.655 37.751 38.487 -0.135 0.000 0.965 172 N HN 0.498 nan 8.380 nan 0.000 0.438 173 N N -1.647 117.001 118.700 -0.087 0.000 2.967 173 N HA -0.229 4.511 4.740 0.000 0.000 0.241 173 N C 0.441 175.909 175.510 -0.071 0.000 0.983 173 N CA 1.009 54.021 53.050 -0.063 0.000 0.918 173 N CB -2.313 36.142 38.487 -0.053 0.000 1.109 173 N HN 0.276 nan 8.380 nan 0.000 0.567 174 S N -0.746 114.897 115.700 -0.095 0.000 2.617 174 S HA 0.678 5.148 4.470 0.000 0.000 0.255 174 S C 1.264 175.804 174.600 -0.101 0.000 1.318 174 S CA 0.244 58.388 58.200 -0.093 0.000 0.978 174 S CB 0.544 63.680 63.200 -0.107 0.000 0.961 174 S HN 1.485 nan 8.310 nan 0.000 0.582 175 R N -0.466 119.980 120.500 -0.090 0.000 2.267 175 R HA 0.416 4.756 4.340 0.000 0.000 0.319 175 R C -0.184 176.043 176.300 -0.123 0.000 1.067 175 R CA -0.551 55.497 56.100 -0.086 0.000 0.936 175 R CB -1.191 29.072 30.300 -0.061 0.000 1.006 175 R HN 0.749 nan 8.270 nan 0.000 0.452 176 c N 2.745 121.253 118.600 -0.153 0.000 2.632 176 c HA 0.590 5.160 4.570 0.000 0.000 0.415 176 c C 1.980 175.990 174.090 -0.134 0.000 1.332 176 c CA 0.514 56.715 56.329 -0.213 0.000 1.874 176 c CB 0.064 42.391 42.510 -0.304 0.000 2.596 176 c HN 1.095 nan 8.230 nan 0.000 0.590 177 S N 2.349 117.971 115.700 -0.130 0.000 2.907 177 S HA 0.515 4.985 4.470 0.000 0.000 0.166 177 S C 0.656 175.215 174.600 -0.068 0.000 0.956 177 S CA 0.722 58.873 58.200 -0.082 0.000 1.531 177 S CB -0.611 62.546 63.200 -0.071 0.000 0.573 177 S HN 0.856 nan 8.310 nan 0.000 0.488 178 D N 1.493 121.860 120.400 -0.056 0.000 2.411 178 D HA 0.479 5.119 4.640 0.000 0.000 0.225 178 D C 0.667 176.943 176.300 -0.039 0.000 1.156 178 D CA 0.042 54.021 54.000 -0.034 0.000 0.874 178 D CB -0.086 40.701 40.800 -0.021 0.000 1.034 178 D HN 0.526 nan 8.370 nan 0.000 0.502 179 T N -2.651 111.887 114.554 -0.026 0.000 3.188 179 T HA 0.333 4.683 4.350 0.000 0.000 0.250 179 T C 2.345 177.075 174.700 0.050 0.000 1.077 179 T CA 0.857 62.960 62.100 0.005 0.000 0.967 179 T CB 0.131 69.031 68.868 0.054 0.000 1.006 179 T HN 0.509 nan 8.240 nan 0.000 0.552 180 S N 2.481 118.194 115.700 0.022 0.000 2.392 180 S HA -0.138 4.332 4.470 0.000 0.000 0.232 180 S C 2.040 176.645 174.600 0.008 0.000 1.041 180 S CA 2.007 60.218 58.200 0.018 0.000 1.026 180 S CB -1.097 62.107 63.200 0.006 0.000 0.845 180 S HN 0.739 nan 8.310 nan 0.000 0.465 181 T N -1.442 113.112 114.554 -0.000 0.000 3.243 181 T HA 0.721 5.072 4.350 0.000 0.000 0.264 181 T C 0.239 174.933 174.700 -0.010 0.000 1.000 181 T CA 0.184 62.271 62.100 -0.022 0.000 0.901 181 T CB 0.038 68.885 68.868 -0.036 0.000 1.083 181 T HN 0.549 nan 8.240 nan 0.000 0.559 182 A N 1.343 124.185 122.820 0.037 0.000 2.316 182 A HA 0.732 5.052 4.320 0.000 0.000 0.284 182 A C 0.056 177.671 177.584 0.051 0.000 1.115 182 A CA -0.837 51.251 52.037 0.085 0.000 0.812 182 A CB 0.188 19.318 19.000 0.217 0.000 1.064 182 A HN 0.646 nan 8.150 nan 0.000 0.489 183 I N 2.290 122.896 120.570 0.059 0.000 2.361 183 I HA 0.335 4.505 4.170 0.000 0.000 0.282 183 I C 0.301 176.446 176.117 0.046 0.000 1.075 183 I CA 0.289 61.588 61.300 -0.001 0.000 1.205 183 I CB 0.664 38.652 38.000 -0.020 0.000 1.406 183 I HN 0.484 nan 8.210 nan 0.000 0.481 184 S N 3.661 119.362 115.700 0.001 0.000 2.536 184 S HA 0.680 5.151 4.470 0.000 0.000 0.271 184 S C -0.768 173.788 174.600 -0.073 0.000 1.134 184 S CA -0.359 57.822 58.200 -0.032 0.000 0.897 184 S CB 2.085 65.223 63.200 -0.103 0.000 1.094 184 S HN 0.518 nan 8.310 nan 0.000 0.473 185 T N 1.421 115.958 114.554 -0.029 0.000 2.883 185 T HA 0.846 5.196 4.350 0.000 0.000 0.296 185 T C -1.163 173.618 174.700 0.134 0.000 1.117 185 T CA -0.145 61.980 62.100 0.041 0.000 1.006 185 T CB 1.656 70.559 68.868 0.057 0.000 1.191 185 T HN 0.963 nan 8.240 nan 0.000 0.508 186 T N 0.728 115.399 114.554 0.194 0.000 2.903 186 T HA 0.629 4.979 4.350 0.000 0.000 0.299 186 T C -0.673 174.024 174.700 -0.005 0.000 1.093 186 T CA -0.899 61.271 62.100 0.116 0.000 1.002 186 T CB 1.114 69.960 68.868 -0.038 0.000 1.127 186 T HN 0.639 nan 8.240 nan 0.000 0.488 187 L N 2.354 123.426 121.223 -0.253 0.000 2.397 187 L HA 0.289 4.629 4.340 0.000 0.000 0.271 187 L C -0.007 176.696 176.870 -0.278 0.000 1.148 187 L CA -0.380 54.103 54.840 -0.595 0.000 0.825 187 L CB 0.617 42.365 42.059 -0.518 0.000 1.117 187 L HN 0.910 nan 8.230 nan 0.000 0.456 188 D N 4.315 124.585 120.400 -0.217 0.000 2.631 188 D HA 0.004 4.644 4.640 0.000 0.000 0.227 188 D C 1.302 177.569 176.300 -0.055 0.000 1.146 188 D CA -0.399 53.548 54.000 -0.088 0.000 1.009 188 D CB 0.447 41.215 40.800 -0.053 0.000 1.057 188 D HN 0.357 nan 8.370 nan 0.000 0.509 189 V N 0.606 120.491 119.914 -0.048 0.000 2.439 189 V HA -0.323 3.797 4.120 0.000 0.000 0.253 189 V C 1.937 178.037 176.094 0.011 0.000 1.074 189 V CA 2.065 64.369 62.300 0.007 0.000 1.076 189 V CB -1.311 30.532 31.823 0.035 0.000 0.664 189 V HN 0.413 nan 8.190 nan 0.000 0.461 190 S N 0.211 115.904 115.700 -0.013 0.000 2.428 190 S HA -0.060 4.410 4.470 0.000 0.000 0.230 190 S C 1.602 176.185 174.600 -0.027 0.000 1.014 190 S CA 1.161 59.349 58.200 -0.020 0.000 0.957 190 S CB -0.308 62.878 63.200 -0.023 0.000 0.784 190 S HN 0.650 nan 8.310 nan 0.000 0.499 191 E N 0.195 120.370 120.200 -0.041 0.000 2.463 191 E HA 0.353 4.703 4.350 0.000 0.000 0.193 191 E C -0.310 176.253 176.600 -0.061 0.000 1.041 191 E CA -0.259 56.098 56.400 -0.071 0.000 0.879 191 E CB -0.023 29.604 29.700 -0.123 0.000 0.997 191 E HN 0.249 nan 8.360 nan 0.000 0.478 192 L N -0.429 120.802 121.223 0.015 0.000 2.479 192 L HA 0.152 4.492 4.340 0.000 0.000 0.270 192 L C 1.919 178.851 176.870 0.102 0.000 1.236 192 L CA 0.887 55.793 54.840 0.109 0.000 0.823 192 L CB 0.172 42.350 42.059 0.197 0.000 1.098 192 L HN 0.160 nan 8.230 nan 0.000 0.500 193 G N 1.118 110.026 108.800 0.180 0.000 2.442 193 G HA2 -0.136 3.824 3.960 0.000 0.000 0.219 193 G HA3 -0.136 3.824 3.960 0.000 0.000 0.219 193 G C 0.458 175.373 174.900 0.025 0.000 1.141 193 G CA 1.187 46.358 45.100 0.120 0.000 0.763 193 G HN 0.689 nan 8.290 nan 0.000 0.554 194 K N -1.844 118.541 120.400 -0.024 0.000 2.533 194 K HA 0.463 4.783 4.320 0.000 0.000 0.284 194 K C 0.282 176.754 176.600 -0.212 0.000 1.025 194 K CA -0.805 55.371 56.287 -0.185 0.000 0.900 194 K CB 1.423 33.722 32.500 -0.337 0.000 1.519 194 K HN -0.078 nan 8.250 nan 0.000 0.432 195 K N 0.233 120.471 120.400 -0.269 0.000 2.063 195 K HA 0.107 4.427 4.320 0.000 0.000 0.204 195 K C -0.475 175.792 176.600 -0.556 0.000 1.039 195 K CA 0.507 56.546 56.287 -0.414 0.000 0.957 195 K CB 0.086 32.240 32.500 -0.575 0.000 0.764 195 K HN 0.476 nan 8.250 nan 0.000 0.447 196 W N 0.815 121.974 121.300 -0.236 0.000 2.331 196 W HA 0.292 4.952 4.660 0.000 0.000 0.306 196 W C -0.757 175.499 176.519 -0.438 0.000 1.162 196 W CA -0.799 56.384 57.345 -0.271 0.000 1.232 196 W CB 0.448 29.804 29.460 -0.173 0.000 1.235 196 W HN 0.022 nan 8.180 nan 0.000 0.479 197 Y N 4.235 124.334 120.300 -0.336 0.000 2.487 197 Y HA 0.446 4.996 4.550 0.000 0.000 0.337 197 Y C -1.703 174.015 175.900 -0.302 0.000 1.076 197 Y CA -2.737 55.132 58.100 -0.384 0.000 1.115 197 Y CB 1.522 39.604 38.460 -0.630 0.000 1.235 197 Y HN 0.133 nan 8.280 nan 0.000 0.468 198 P HA 0.042 nan 4.420 nan 0.000 0.282 198 P C -1.327 176.218 177.300 0.408 0.000 1.249 198 P CA -0.306 62.932 63.100 0.230 0.000 0.806 198 P CB 0.976 32.786 31.700 0.182 0.000 0.984 199 Y N 3.092 123.591 120.300 0.332 0.000 2.465 199 Y HA 0.285 4.835 4.550 0.000 0.000 0.331 199 Y C 0.005 176.023 175.900 0.197 0.000 1.102 199 Y CA 0.583 58.861 58.100 0.296 0.000 1.358 199 Y CB 0.426 39.012 38.460 0.209 0.000 1.213 199 Y HN 0.210 nan 8.280 nan 0.000 0.525 200 K N 3.135 123.420 120.400 -0.192 0.000 2.375 200 K HA 0.410 4.730 4.320 0.000 0.000 0.249 200 K C -0.831 175.582 176.600 -0.312 0.000 0.942 200 K CA -0.702 55.532 56.287 -0.088 0.000 0.806 200 K CB 1.596 34.105 32.500 0.015 0.000 1.227 200 K HN 0.690 nan 8.250 nan 0.000 0.430 201 T N -1.420 113.037 114.554 -0.162 0.000 2.922 201 T HA 0.205 4.555 4.350 0.000 0.000 0.285 201 T C 1.196 175.562 174.700 -0.557 0.000 1.005 201 T CA -0.134 61.706 62.100 -0.434 0.000 1.061 201 T CB 1.379 70.164 68.868 -0.138 0.000 1.007 201 T HN 0.490 nan 8.240 nan 0.000 0.502 202 S N 1.869 116.921 115.700 -1.079 0.000 2.383 202 S HA -0.148 4.322 4.470 0.000 0.000 0.229 202 S C 2.344 176.848 174.600 -0.160 0.000 1.030 202 S CA 0.781 58.689 58.200 -0.486 0.000 1.002 202 S CB -1.191 61.757 63.200 -0.420 0.000 0.829 202 S HN 1.039 nan 8.310 nan 0.000 0.467 203 A N 2.338 125.046 122.820 -0.187 0.000 1.851 203 A HA -0.168 4.153 4.320 0.000 0.000 0.216 203 A C 2.048 179.619 177.584 -0.022 0.000 1.195 203 A CA 1.999 54.000 52.037 -0.060 0.000 0.622 203 A CB -1.436 17.540 19.000 -0.040 0.000 0.831 203 A HN 0.547 nan 8.150 nan 0.000 0.444 204 D N -2.227 118.161 120.400 -0.020 0.000 2.144 204 D HA -0.189 4.451 4.640 0.000 0.000 0.199 204 D C 1.714 178.030 176.300 0.026 0.000 0.984 204 D CA 1.569 55.575 54.000 0.009 0.000 0.834 204 D CB -0.263 40.554 40.800 0.027 0.000 0.955 204 D HN 0.559 nan 8.370 nan 0.000 0.465 205 Y N 0.646 120.897 120.300 -0.082 0.000 2.163 205 Y HA -0.122 4.428 4.550 0.000 0.000 0.288 205 Y C 2.145 178.020 175.900 -0.043 0.000 1.136 205 Y CA 1.985 60.050 58.100 -0.059 0.000 1.147 205 Y CB -0.609 37.800 38.460 -0.085 0.000 0.987 205 Y HN -0.006 nan 8.280 nan 0.000 0.509 206 A N -0.462 122.373 122.820 0.025 0.000 1.940 206 A HA -0.202 4.118 4.320 0.000 0.000 0.219 206 A C 2.186 179.698 177.584 -0.121 0.000 1.176 206 A CA 2.339 54.344 52.037 -0.053 0.000 0.631 206 A CB -1.340 17.683 19.000 0.037 0.000 0.814 206 A HN 0.554 nan 8.150 nan 0.000 0.446 207 T N 0.136 114.638 114.554 -0.087 0.000 2.737 207 T HA 0.044 4.394 4.350 0.000 0.000 0.265 207 T C 2.298 176.932 174.700 -0.110 0.000 1.038 207 T CA 1.508 63.564 62.100 -0.074 0.000 1.144 207 T CB -0.527 68.316 68.868 -0.042 0.000 0.866 207 T HN 0.611 nan 8.240 nan 0.000 0.434 208 A N 1.119 123.853 122.820 -0.144 0.000 1.873 208 A HA -0.110 4.210 4.320 0.000 0.000 0.218 208 A C 2.566 180.032 177.584 -0.196 0.000 1.193 208 A CA 1.655 53.602 52.037 -0.151 0.000 0.629 208 A CB -1.261 17.645 19.000 -0.156 0.000 0.826 208 A HN 0.330 nan 8.150 nan 0.000 0.447 209 V N -0.095 119.613 119.914 -0.344 0.000 2.594 209 V HA -0.178 3.942 4.120 0.000 0.000 0.253 209 V C 2.625 178.620 176.094 -0.166 0.000 1.069 209 V CA 1.850 63.961 62.300 -0.315 0.000 1.082 209 V CB -1.043 30.461 31.823 -0.531 0.000 0.680 209 V HN 0.675 nan 8.190 nan 0.000 0.469 210 G N -0.811 107.908 108.800 -0.136 0.000 2.422 210 G HA2 -0.150 3.810 3.960 0.000 0.000 0.218 210 G HA3 -0.150 3.810 3.960 0.000 0.000 0.218 210 G C 1.600 176.464 174.900 -0.059 0.000 1.140 210 G CA 1.060 46.113 45.100 -0.078 0.000 0.775 210 G HN 0.404 nan 8.290 nan 0.000 0.545 211 V N 0.176 120.052 119.914 -0.064 0.000 2.270 211 V HA 0.065 4.185 4.120 0.000 0.000 0.245 211 V C 0.700 176.770 176.094 -0.040 0.000 1.043 211 V CA 1.910 64.183 62.300 -0.044 0.000 1.014 211 V CB -0.201 31.597 31.823 -0.042 0.000 0.645 211 V HN 0.454 nan 8.190 nan 0.000 0.447 212 D N -3.070 117.299 120.400 -0.051 0.000 2.937 212 D HA 0.212 4.852 4.640 0.000 0.000 0.215 212 D C 0.141 176.410 176.300 -0.052 0.000 1.274 212 D CA -0.050 53.927 54.000 -0.038 0.000 0.869 212 D CB 2.085 42.871 40.800 -0.023 0.000 1.675 212 D HN -0.157 nan 8.370 nan 0.000 0.538 213 V N 4.142 124.032 119.914 -0.041 0.000 2.594 213 V HA -0.135 3.985 4.120 0.000 0.000 0.253 213 V C 1.291 177.378 176.094 -0.013 0.000 1.069 213 V CA 1.734 64.011 62.300 -0.039 0.000 1.082 213 V CB -0.498 31.318 31.823 -0.011 0.000 0.680 213 V HN 0.623 nan 8.190 nan 0.000 0.469 214 N N 0.187 118.887 118.700 -0.001 0.000 2.453 214 N HA -0.025 4.715 4.740 0.000 0.000 0.183 214 N C 1.565 177.089 175.510 0.023 0.000 1.041 214 N CA 1.534 54.596 53.050 0.020 0.000 0.900 214 N CB -0.185 38.314 38.487 0.020 0.000 0.961 214 N HN 0.528 nan 8.380 nan 0.000 0.443 215 I N 0.739 121.307 120.570 -0.005 0.000 2.756 215 I HA -0.150 4.020 4.170 0.000 0.000 0.262 215 I C 2.199 178.331 176.117 0.025 0.000 1.225 215 I CA 0.173 61.472 61.300 -0.002 0.000 1.472 215 I CB -0.100 37.877 38.000 -0.038 0.000 1.094 215 I HN 0.036 nan 8.210 nan 0.000 0.454 216 A N 0.517 123.354 122.820 0.028 0.000 1.930 216 A HA -0.166 4.154 4.320 0.000 0.000 0.217 216 A C 2.360 180.065 177.584 0.202 0.000 1.175 216 A CA 2.042 54.164 52.037 0.141 0.000 0.627 216 A CB -0.913 18.191 19.000 0.174 0.000 0.815 216 A HN 0.318 nan 8.150 nan 0.000 0.443 217 T N 0.090 114.735 114.554 0.151 0.000 2.685 217 T HA -0.195 4.155 4.350 0.000 0.000 0.268 217 T C 1.778 176.600 174.700 0.203 0.000 1.034 217 T CA 2.282 64.482 62.100 0.167 0.000 1.149 217 T CB -0.825 68.114 68.868 0.118 0.000 0.860 217 T HN 0.797 nan 8.240 nan 0.000 0.449 218 D N 0.425 120.921 120.400 0.160 0.000 2.312 218 D HA 0.178 4.818 4.640 0.000 0.000 0.211 218 D C 1.960 178.405 176.300 0.240 0.000 0.964 218 D CA 0.739 54.829 54.000 0.151 0.000 0.877 218 D CB -0.490 40.364 40.800 0.089 0.000 0.924 218 D HN 0.459 nan 8.370 nan 0.000 0.515 219 L N -1.168 120.235 121.223 0.300 0.000 2.609 219 L HA 0.361 4.701 4.340 0.000 0.000 0.230 219 L C 0.676 177.738 176.870 0.320 0.000 1.064 219 L CA 0.082 55.129 54.840 0.346 0.000 0.873 219 L CB 1.212 43.463 42.059 0.319 0.000 1.139 219 L HN 0.191 nan 8.230 nan 0.000 0.490 220 V N 1.339 121.390 119.914 0.229 0.000 2.709 220 V HA 0.386 4.506 4.120 0.000 0.000 0.308 220 V C -1.704 174.338 176.094 -0.085 0.000 1.062 220 V CA -1.495 60.794 62.300 -0.018 0.000 0.901 220 V CB 2.423 34.240 31.823 -0.010 0.000 1.003 220 V HN -0.140 nan 8.190 nan 0.000 0.425 221 P HA 0.197 nan 4.420 nan 0.000 0.217 221 P C 0.171 177.507 177.300 0.060 0.000 1.151 221 P CA 1.424 64.441 63.100 -0.138 0.000 0.828 221 P CB 0.621 32.181 31.700 -0.234 0.000 0.788 222 A N -0.810 122.006 122.820 -0.008 0.000 2.456 222 A HA 0.622 4.942 4.320 0.000 0.000 0.294 222 A C -1.375 176.175 177.584 -0.057 0.000 1.057 222 A CA -0.899 51.089 52.037 -0.083 0.000 0.623 222 A CB 0.747 19.568 19.000 -0.298 0.000 1.338 222 A HN 0.179 nan 8.150 nan 0.000 0.464 223 R N -0.052 120.401 120.500 -0.078 0.000 2.673 223 R HA 0.776 5.116 4.340 0.000 0.000 0.281 223 R C -1.577 174.672 176.300 -0.085 0.000 0.991 223 R CA -0.705 55.364 56.100 -0.052 0.000 0.896 223 R CB 1.498 31.764 30.300 -0.057 0.000 1.201 223 R HN 0.961 nan 8.270 nan 0.000 0.457 224 L N 2.873 123.974 121.223 -0.204 0.000 2.305 224 L HA 0.419 4.759 4.340 0.000 0.000 0.281 224 L C -1.042 175.597 176.870 -0.385 0.000 1.085 224 L CA -0.254 54.276 54.840 -0.517 0.000 0.813 224 L CB 1.677 43.244 42.059 -0.819 0.000 1.157 224 L HN 0.558 nan 8.230 nan 0.000 0.436 225 V N 6.642 126.332 119.914 -0.373 0.000 2.483 225 V HA 0.520 4.640 4.120 0.000 0.000 0.295 225 V C 0.037 175.988 176.094 -0.239 0.000 1.035 225 V CA -0.462 61.699 62.300 -0.231 0.000 0.896 225 V CB 1.663 33.396 31.823 -0.150 0.000 0.986 225 V HN 0.635 nan 8.190 nan 0.000 0.447 226 I N 3.491 123.955 120.570 -0.177 0.000 2.533 226 I HA 0.795 4.965 4.170 0.000 0.000 0.290 226 I C -0.145 175.919 176.117 -0.088 0.000 1.056 226 I CA -0.623 60.587 61.300 -0.151 0.000 1.057 226 I CB 2.055 39.958 38.000 -0.162 0.000 1.240 226 I HN 0.679 nan 8.210 nan 0.000 0.423 227 A N 7.039 129.830 122.820 -0.048 0.000 2.386 227 A HA 0.957 5.277 4.320 0.000 0.000 0.311 227 A C -1.331 176.258 177.584 0.008 0.000 1.068 227 A CA -0.442 51.574 52.037 -0.035 0.000 0.743 227 A CB 1.556 20.517 19.000 -0.064 0.000 1.258 227 A HN 0.640 nan 8.150 nan 0.000 0.429 228 L N 2.388 123.605 121.223 -0.010 0.000 2.436 228 L HA 0.821 5.161 4.340 0.000 0.000 0.268 228 L C -0.345 176.527 176.870 0.003 0.000 0.974 228 L CA -0.263 54.584 54.840 0.012 0.000 0.826 228 L CB 1.976 44.028 42.059 -0.012 0.000 1.291 228 L HN 0.929 nan 8.230 nan 0.000 0.406 229 L N -1.605 119.633 121.223 0.024 0.000 2.910 229 L HA 0.685 5.025 4.340 0.000 0.000 0.271 229 L C -1.021 175.871 176.870 0.036 0.000 1.056 229 L CA -0.859 53.987 54.840 0.011 0.000 1.006 229 L CB 1.530 43.574 42.059 -0.025 0.000 1.589 229 L HN 0.466 nan 8.230 nan 0.000 0.365 230 D N -0.716 119.702 120.400 0.030 0.000 3.079 230 D HA -0.127 4.513 4.640 0.000 0.000 0.214 230 D C 0.489 176.817 176.300 0.047 0.000 1.145 230 D CA 1.424 55.450 54.000 0.043 0.000 0.958 230 D CB -1.341 39.498 40.800 0.064 0.000 1.117 230 D HN 1.073 nan 8.370 nan 0.000 0.416 231 G N -0.250 108.573 108.800 0.039 0.000 2.588 231 G HA2 0.427 4.387 3.960 0.000 0.000 0.278 231 G HA3 0.427 4.387 3.960 0.000 0.000 0.278 231 G C 0.990 175.910 174.900 0.034 0.000 1.307 231 G CA 0.485 45.610 45.100 0.042 0.000 1.016 231 G HN 0.254 nan 8.290 nan 0.000 0.503 232 S N -2.588 113.131 115.700 0.032 0.000 2.549 232 S HA 0.483 4.953 4.470 0.000 0.000 0.225 232 S C 1.205 175.816 174.600 0.018 0.000 1.039 232 S CA 0.685 58.899 58.200 0.024 0.000 0.942 232 S CB -0.082 63.132 63.200 0.024 0.000 0.881 232 S HN 1.094 nan 8.310 nan 0.000 0.503 233 S N 0.960 116.671 115.700 0.019 0.000 2.608 233 S HA 0.726 5.196 4.470 0.000 0.000 0.291 233 S C 0.786 175.394 174.600 0.012 0.000 1.146 233 S CA -0.569 57.640 58.200 0.015 0.000 1.043 233 S CB 1.041 64.250 63.200 0.015 0.000 1.037 233 S HN 0.106 nan 8.310 nan 0.000 0.520 234 S N 0.800 116.505 115.700 0.009 0.000 2.489 234 S HA 0.069 4.539 4.470 0.000 0.000 0.228 234 S C 0.573 175.177 174.600 0.008 0.000 0.995 234 S CA 0.639 58.843 58.200 0.007 0.000 0.934 234 S CB 0.026 63.229 63.200 0.005 0.000 0.771 234 S HN 0.806 nan 8.310 nan 0.000 0.522 235 T N 2.571 117.131 114.554 0.009 0.000 2.829 235 T HA 0.630 4.980 4.350 0.000 0.000 0.282 235 T C 0.081 174.789 174.700 0.013 0.000 0.990 235 T CA -0.664 61.442 62.100 0.010 0.000 1.028 235 T CB 1.532 70.405 68.868 0.009 0.000 0.951 235 T HN 0.240 nan 8.240 nan 0.000 0.460 236 A N 2.766 125.594 122.820 0.013 0.000 2.561 236 A HA 0.418 4.738 4.320 0.000 0.000 0.234 236 A C 0.053 177.650 177.584 0.022 0.000 1.055 236 A CA -0.178 51.869 52.037 0.017 0.000 0.756 236 A CB -0.072 18.937 19.000 0.015 0.000 0.986 236 A HN 0.696 nan 8.150 nan 0.000 0.505 237 V N 2.332 122.263 119.914 0.029 0.000 2.487 237 V HA 0.530 4.650 4.120 0.000 0.000 0.298 237 V C 0.704 176.826 176.094 0.045 0.000 1.028 237 V CA -0.324 61.997 62.300 0.035 0.000 0.860 237 V CB 1.298 33.145 31.823 0.039 0.000 0.991 237 V HN 1.283 nan 8.190 nan 0.000 0.427 238 A N 3.689 126.535 122.820 0.042 0.000 2.548 238 A HA 0.547 4.867 4.320 0.000 0.000 0.247 238 A C 1.127 178.756 177.584 0.075 0.000 1.067 238 A CA 0.772 52.839 52.037 0.050 0.000 0.757 238 A CB 0.366 19.388 19.000 0.036 0.000 0.996 238 A HN 1.352 nan 8.150 nan 0.000 0.504 239 A N 2.660 125.544 122.820 0.106 0.000 1.969 239 A HA 0.654 4.974 4.320 0.000 0.000 0.205 239 A C 1.191 178.889 177.584 0.191 0.000 1.364 239 A CA 1.361 53.501 52.037 0.172 0.000 0.756 239 A CB -0.164 18.958 19.000 0.204 0.000 0.988 239 A HN 2.078 nan 8.150 nan 0.000 0.490 240 G N -0.892 108.010 108.800 0.170 0.000 2.500 240 G HA2 0.515 4.475 3.960 0.000 0.000 0.299 240 G HA3 0.515 4.475 3.960 0.000 0.000 0.299 240 G C -1.429 173.448 174.900 -0.039 0.000 1.242 240 G CA -0.185 44.888 45.100 -0.044 0.000 0.859 240 G HN 0.781 nan 8.290 nan 0.000 0.481 241 R N -1.004 119.373 120.500 -0.204 0.000 2.739 241 R HA 0.735 5.075 4.340 0.000 0.000 0.271 241 R C -1.652 174.567 176.300 -0.135 0.000 1.010 241 R CA -0.909 55.109 56.100 -0.136 0.000 0.897 241 R CB 1.532 31.706 30.300 -0.209 0.000 1.236 241 R HN 0.471 nan 8.270 nan 0.000 0.466 242 I N 1.796 122.308 120.570 -0.097 0.000 2.404 242 I HA 0.393 4.563 4.170 0.000 0.000 0.293 242 I C -1.025 175.025 176.117 -0.112 0.000 0.992 242 I CA -1.075 60.235 61.300 0.017 0.000 1.149 242 I CB 1.569 39.636 38.000 0.112 0.000 1.315 242 I HN 0.497 nan 8.210 nan 0.000 0.446 243 Y N 3.485 123.822 120.300 0.062 0.000 2.446 243 Y HA 0.341 4.891 4.550 0.000 0.000 0.338 243 Y C 0.015 175.916 175.900 0.002 0.000 1.055 243 Y CA -0.571 57.541 58.100 0.021 0.000 1.101 243 Y CB 1.532 39.978 38.460 -0.022 0.000 1.221 243 Y HN 0.422 nan 8.280 nan 0.000 0.460 244 D N 1.419 121.881 120.400 0.104 0.000 2.278 244 D HA 0.316 4.956 4.640 0.000 0.000 0.245 244 D C -1.334 174.931 176.300 -0.058 0.000 1.052 244 D CA -0.279 53.659 54.000 -0.104 0.000 0.834 244 D CB 1.571 42.272 40.800 -0.166 0.000 1.194 244 D HN 0.569 nan 8.370 nan 0.000 0.481 245 T N 4.100 118.567 114.554 -0.145 0.000 2.786 245 T HA 0.479 4.829 4.350 0.000 0.000 0.283 245 T C -0.656 173.950 174.700 -0.156 0.000 0.992 245 T CA -0.563 61.423 62.100 -0.191 0.000 0.954 245 T CB 0.548 69.338 68.868 -0.130 0.000 0.934 245 T HN 0.345 nan 8.240 nan 0.000 0.440 246 Y N -0.644 119.633 120.300 -0.038 0.000 2.638 246 Y HA 0.862 5.412 4.550 0.000 0.000 0.339 246 Y C -0.682 175.289 175.900 0.118 0.000 1.084 246 Y CA -1.374 56.731 58.100 0.009 0.000 1.068 246 Y CB 1.110 39.599 38.460 0.049 0.000 1.294 246 Y HN 0.392 nan 8.280 nan 0.000 0.480 247 T N 3.459 118.238 114.554 0.376 0.000 2.937 247 T HA 0.576 4.926 4.350 0.000 0.000 0.297 247 T C -1.422 173.526 174.700 0.413 0.000 0.991 247 T CA -0.420 61.863 62.100 0.305 0.000 0.990 247 T CB 0.997 69.963 68.868 0.164 0.000 0.991 247 T HN 0.826 nan 8.240 nan 0.000 0.440 248 I N 2.281 123.065 120.570 0.355 0.000 2.689 248 I HA 0.513 4.683 4.170 0.000 0.000 0.299 248 I C -1.253 174.920 176.117 0.094 0.000 1.059 248 I CA -0.848 60.587 61.300 0.225 0.000 1.055 248 I CB 2.182 40.240 38.000 0.097 0.000 1.243 248 I HN 0.517 nan 8.210 nan 0.000 0.425 249 Q N 7.180 127.023 119.800 0.072 0.000 2.316 249 Q HA 0.593 4.933 4.340 0.000 0.000 0.264 249 Q C -1.420 174.654 176.000 0.124 0.000 0.987 249 Q CA -0.680 55.175 55.803 0.087 0.000 0.852 249 Q CB 2.575 31.409 28.738 0.160 0.000 1.287 249 Q HN 0.572 nan 8.270 nan 0.000 0.448 250 M N 3.907 123.466 119.600 -0.068 0.000 2.465 250 M HA 0.644 5.124 4.480 0.000 0.000 0.316 250 M C -0.504 175.699 176.300 -0.163 0.000 1.121 250 M CA -0.769 54.436 55.300 -0.159 0.000 0.934 250 M CB 1.873 34.081 32.600 -0.653 0.000 1.692 250 M HN 0.607 nan 8.290 nan 0.000 0.444 251 I N -1.503 119.104 120.570 0.062 0.000 3.264 251 I HA 0.535 4.705 4.170 0.000 0.000 0.315 251 I C -0.845 175.413 176.117 0.235 0.000 1.154 251 I CA -1.001 60.346 61.300 0.079 0.000 0.962 251 I CB 2.098 39.928 38.000 -0.284 0.000 1.265 251 I HN 0.901 nan 8.210 nan 0.000 0.463 252 E N -1.132 119.139 120.200 0.118 0.000 2.755 252 E HA -0.154 4.196 4.350 0.000 0.000 0.164 252 E C -2.442 174.183 176.600 0.042 0.000 1.934 252 E CA -0.358 56.072 56.400 0.050 0.000 0.658 252 E CB -1.718 27.959 29.700 -0.038 0.000 1.053 252 E HN 0.485 nan 8.360 nan 0.000 0.334 253 P HA 0.036 nan 4.420 nan 0.000 0.267 253 P C -0.192 176.978 177.300 -0.217 0.000 1.201 253 P CA 0.352 63.260 63.100 -0.320 0.000 0.775 253 P CB 1.000 32.496 31.700 -0.339 0.000 0.854 254 T N 0.231 114.621 114.554 -0.273 0.000 2.957 254 T HA 0.584 4.934 4.350 0.000 0.000 0.336 254 T C -1.322 173.250 174.700 -0.215 0.000 1.462 254 T CA -0.605 61.385 62.100 -0.183 0.000 1.073 254 T CB 0.475 69.273 68.868 -0.117 0.000 1.319 254 T HN 0.357 nan 8.240 nan 0.000 0.485 255 A N 2.398 125.123 122.820 -0.158 0.000 2.498 255 A HA 0.457 4.777 4.320 0.000 0.000 0.239 255 A C 1.809 179.306 177.584 -0.145 0.000 1.068 255 A CA 0.668 52.615 52.037 -0.150 0.000 0.766 255 A CB 0.085 19.023 19.000 -0.104 0.000 1.003 255 A HN 1.226 nan 8.150 nan 0.000 0.497 256 S N 2.433 118.039 115.700 -0.158 0.000 2.370 256 S HA -0.152 4.318 4.470 0.000 0.000 0.226 256 S C 2.040 176.589 174.600 -0.085 0.000 1.033 256 S CA 1.935 60.046 58.200 -0.148 0.000 1.011 256 S CB -0.535 62.579 63.200 -0.144 0.000 0.852 256 S HN 1.402 nan 8.310 nan 0.000 0.457 257 A N 0.836 123.619 122.820 -0.062 0.000 2.032 257 A HA -0.003 4.317 4.320 0.000 0.000 0.221 257 A C 1.975 179.548 177.584 -0.017 0.000 1.165 257 A CA 1.461 53.480 52.037 -0.030 0.000 0.645 257 A CB -0.594 18.389 19.000 -0.029 0.000 0.807 257 A HN 0.543 nan 8.150 nan 0.000 0.453 258 L N -0.404 120.801 121.223 -0.030 0.000 2.418 258 L HA 0.134 4.474 4.340 0.000 0.000 0.218 258 L C 0.773 177.647 176.870 0.005 0.000 1.125 258 L CA 0.350 55.181 54.840 -0.015 0.000 0.835 258 L CB -1.047 40.996 42.059 -0.028 0.000 0.953 258 L HN 0.304 nan 8.230 nan 0.000 0.454 259 N N 0.806 119.504 118.700 -0.004 0.000 2.405 259 N HA 0.237 4.978 4.740 0.000 0.000 0.260 259 N C -0.630 174.955 175.510 0.125 0.000 1.152 259 N CA 0.324 53.398 53.050 0.041 0.000 0.948 259 N CB 0.311 38.763 38.487 -0.057 0.000 1.111 259 N HN 0.050 nan 8.380 nan 0.000 0.485 260 L N 0.000 121.311 121.223 0.146 0.000 2.949 260 L HA 0.000 4.340 4.340 0.000 0.000 0.249 260 L CA 0.000 54.927 54.840 0.145 0.000 0.813 260 L CB 0.000 42.109 42.059 0.084 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502