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 3ho7_1_B DATA FIRST_RESID 90 DATA SEQUENCE TGRLNIAVLP TIAPYLLPRV FPIWKKELAG LEIHVSEMQT SRCLASLLSG DATA SEQUENCE EIDMAIIASK AETEGLEDDL LYYEEFLGYV SRCEPLFEQD VIRTTEVNPH DATA SEQUENCE RLWLLDEGHc FRDQLVRFcQ MKGLHERQTA YSGGSMEAFM RLVESGQGIT DATA SEQUENCE FIPQLTVEQL SPSQKELVRP FGMPRPVREV RLAVRQDYSR RKLREQLIGL DATA SEQUENCE LRSAVPSDMH KLQTGQHLAH 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 90 T HA 0.000 nan 4.350 nan 0.000 0.228 90 T C 0.000 174.678 174.700 -0.037 0.000 1.109 90 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 90 T CB 0.000 68.843 68.868 -0.041 0.000 0.612 91 G N 1.552 110.332 108.800 -0.034 0.000 2.343 91 G HA2 0.248 4.209 3.960 0.002 0.000 0.562 91 G HA3 0.248 4.209 3.960 0.002 0.000 0.562 91 G C -1.571 173.316 174.900 -0.021 0.000 1.269 91 G CA -0.630 44.454 45.100 -0.027 0.000 1.011 91 G HN 0.427 nan 8.290 nan 0.000 0.498 92 R N -0.768 119.729 120.500 -0.004 0.000 2.637 92 R HA 0.770 5.111 4.340 0.002 0.000 0.291 92 R C -1.496 174.816 176.300 0.021 0.000 0.963 92 R CA -0.895 55.221 56.100 0.027 0.000 0.901 92 R CB 1.524 31.861 30.300 0.062 0.000 1.160 92 R HN 1.114 nan 8.270 nan 0.000 0.457 93 L N 3.949 125.182 121.223 0.017 0.000 2.404 93 L HA 0.493 4.834 4.340 0.002 0.000 0.272 93 L C -1.759 175.120 176.870 0.014 0.000 0.980 93 L CA -0.506 54.328 54.840 -0.010 0.000 0.836 93 L CB 1.855 43.851 42.059 -0.105 0.000 1.238 93 L HN 0.623 nan 8.230 nan 0.000 0.408 94 N N 6.111 124.825 118.700 0.024 0.000 2.419 94 N HA 0.479 5.220 4.740 0.002 0.000 0.264 94 N C -1.075 174.432 175.510 -0.005 0.000 1.031 94 N CA -0.004 53.063 53.050 0.028 0.000 0.951 94 N CB 2.099 40.589 38.487 0.005 0.000 1.101 94 N HN 0.728 nan 8.380 nan 0.000 0.488 95 I N 1.162 121.741 120.570 0.014 0.000 2.499 95 I HA 0.546 4.717 4.170 0.002 0.000 0.288 95 I C -0.900 175.251 176.117 0.058 0.000 1.048 95 I CA -0.717 60.593 61.300 0.017 0.000 1.062 95 I CB 1.313 39.327 38.000 0.023 0.000 1.238 95 I HN 0.451 nan 8.210 nan 0.000 0.426 96 A N 6.736 129.574 122.820 0.030 0.000 2.306 96 A HA 0.866 5.187 4.320 0.002 0.000 0.330 96 A C -1.244 176.358 177.584 0.031 0.000 1.146 96 A CA -0.455 51.600 52.037 0.030 0.000 0.827 96 A CB 1.532 20.533 19.000 0.001 0.000 1.178 96 A HN 0.494 nan 8.150 nan 0.000 0.490 97 V N 2.331 122.260 119.914 0.025 0.000 2.760 97 V HA 0.293 4.414 4.120 0.002 0.000 0.309 97 V C -0.683 175.394 176.094 -0.027 0.000 1.077 97 V CA -0.677 61.627 62.300 0.008 0.000 0.910 97 V CB 1.549 33.391 31.823 0.033 0.000 1.008 97 V HN 0.809 nan 8.190 nan 0.000 0.424 98 L N 6.287 127.480 121.223 -0.049 0.000 2.514 98 L HA 0.195 4.535 4.340 0.002 0.000 0.280 98 L C -1.330 175.500 176.870 -0.068 0.000 1.223 98 L CA -0.729 54.071 54.840 -0.067 0.000 0.864 98 L CB 0.107 42.114 42.059 -0.086 0.000 1.118 98 L HN 0.433 nan 8.230 nan 0.000 0.494 99 P HA -0.114 nan 4.420 nan 0.000 0.222 99 P C 1.184 178.429 177.300 -0.092 0.000 1.147 99 P CA 1.122 64.166 63.100 -0.093 0.000 0.790 99 P CB 0.019 31.670 31.700 -0.081 0.000 0.780 100 T N -4.811 109.723 114.554 -0.032 0.000 3.129 100 T HA 0.151 4.501 4.350 0.002 0.000 0.251 100 T C 1.409 176.234 174.700 0.208 0.000 1.117 100 T CA 0.465 62.616 62.100 0.084 0.000 1.034 100 T CB -0.745 68.149 68.868 0.042 0.000 0.968 100 T HN 0.055 nan 8.240 nan 0.000 0.526 101 I N -0.072 120.528 120.570 0.049 0.000 3.971 101 I HA 0.338 4.509 4.170 0.002 0.000 0.303 101 I C 2.848 178.909 176.117 -0.093 0.000 1.233 101 I CA 0.336 61.695 61.300 0.099 0.000 1.346 101 I CB -0.254 37.773 38.000 0.046 0.000 1.273 101 I HN 0.216 nan 8.210 nan 0.000 0.448 102 A N 2.577 125.276 122.820 -0.201 0.000 1.859 102 A HA -0.152 4.169 4.320 0.002 0.000 0.217 102 A C -0.267 177.067 177.584 -0.417 0.000 1.198 102 A CA 2.149 54.035 52.037 -0.251 0.000 0.629 102 A CB -2.130 16.753 19.000 -0.195 0.000 0.830 102 A HN 0.235 nan 8.150 nan 0.000 0.446 103 P HA -0.122 nan 4.420 nan 0.000 0.223 103 P C 0.393 177.335 177.300 -0.596 0.000 1.144 103 P CA 1.209 63.887 63.100 -0.704 0.000 0.783 103 P CB -0.134 31.007 31.700 -0.932 0.000 0.771 104 Y N -2.666 117.557 120.300 -0.128 0.000 2.535 104 Y HA 0.240 4.791 4.550 0.001 0.000 0.266 104 Y C 1.964 177.778 175.900 -0.143 0.000 1.088 104 Y CA -0.189 57.837 58.100 -0.123 0.000 1.285 104 Y CB -0.921 37.483 38.460 -0.093 0.000 1.166 104 Y HN -0.163 nan 8.280 nan 0.000 0.525 105 L N -0.461 120.728 121.223 -0.056 0.000 2.286 105 L HA 0.195 4.536 4.340 0.002 0.000 0.203 105 L C 1.726 178.449 176.870 -0.245 0.000 1.068 105 L CA 1.253 56.040 54.840 -0.089 0.000 0.811 105 L CB -0.532 41.534 42.059 0.012 0.000 0.989 105 L HN 0.108 nan 8.230 nan 0.000 0.467 106 L N 0.259 121.259 121.223 -0.373 0.000 2.046 106 L HA -0.097 4.244 4.340 0.002 0.000 0.208 106 L C -0.250 176.110 176.870 -0.851 0.000 1.077 106 L CA 1.143 55.556 54.840 -0.711 0.000 0.747 106 L CB -2.009 39.511 42.059 -0.899 0.000 0.896 106 L HN 0.231 nan 8.230 nan 0.000 0.432 107 P HA -0.152 nan 4.420 nan 0.000 0.219 107 P C 1.438 178.577 177.300 -0.268 0.000 1.146 107 P CA 1.343 64.203 63.100 -0.401 0.000 0.808 107 P CB -0.052 31.496 31.700 -0.254 0.000 0.779 108 R N -0.589 119.759 120.500 -0.254 0.000 2.073 108 R HA -0.045 4.296 4.340 0.002 0.000 0.229 108 R C 2.156 178.336 176.300 -0.199 0.000 1.120 108 R CA 1.650 57.641 56.100 -0.183 0.000 0.967 108 R CB -0.985 29.219 30.300 -0.160 0.000 0.862 108 R HN 0.213 nan 8.270 nan 0.000 0.436 109 V N -2.366 117.363 119.914 -0.310 0.000 2.599 109 V HA -0.027 4.094 4.120 0.002 0.000 0.245 109 V C 1.899 177.752 176.094 -0.403 0.000 1.046 109 V CA 0.956 62.983 62.300 -0.454 0.000 1.065 109 V CB -0.705 30.652 31.823 -0.776 0.000 0.703 109 V HN -0.027 nan 8.190 nan 0.000 0.464 110 F N 1.800 121.444 119.950 -0.509 0.000 2.115 110 F HA -0.000 4.528 4.527 0.001 0.000 0.300 110 F C 0.234 175.979 175.800 -0.091 0.000 1.092 110 F CA 1.590 59.437 58.000 -0.254 0.000 1.245 110 F CB -2.571 36.344 39.000 -0.140 0.000 0.995 110 F HN 0.328 nan 8.300 nan 0.000 0.481 111 P HA -0.102 nan 4.420 nan 0.000 0.220 111 P C 1.976 179.310 177.300 0.056 0.000 1.148 111 P CA 1.383 64.520 63.100 0.061 0.000 0.803 111 P CB -0.030 31.683 31.700 0.021 0.000 0.782 112 I N -2.402 118.183 120.570 0.026 0.000 2.277 112 I HA -0.149 4.022 4.170 0.002 0.000 0.243 112 I C 2.143 178.378 176.117 0.196 0.000 1.094 112 I CA 1.029 62.368 61.300 0.065 0.000 1.393 112 I CB -0.654 37.354 38.000 0.013 0.000 1.078 112 I HN -0.028 nan 8.210 nan 0.000 0.417 113 W N 1.651 122.977 121.300 0.044 0.000 2.363 113 W HA -0.188 4.473 4.660 0.001 0.000 0.296 113 W C 2.630 179.136 176.519 -0.022 0.000 1.212 113 W CA 0.977 58.325 57.345 0.004 0.000 1.260 113 W CB -0.927 28.518 29.460 -0.025 0.000 1.131 113 W HN 0.067 nan 8.180 nan 0.000 0.530 114 K N 1.428 121.957 120.400 0.215 0.000 2.057 114 K HA -0.211 4.109 4.320 0.002 0.000 0.207 114 K C 2.065 178.711 176.600 0.076 0.000 1.049 114 K CA 2.269 58.618 56.287 0.103 0.000 0.931 114 K CB -0.517 32.025 32.500 0.070 0.000 0.714 114 K HN 0.169 nan 8.250 nan 0.000 0.440 115 K N -0.180 120.269 120.400 0.081 0.000 2.057 115 K HA -0.102 4.219 4.320 0.002 0.000 0.206 115 K C 1.307 177.943 176.600 0.060 0.000 1.050 115 K CA 1.552 57.875 56.287 0.060 0.000 0.935 115 K CB -0.056 32.475 32.500 0.052 0.000 0.715 115 K HN 0.020 nan 8.250 nan 0.000 0.439 116 E N 0.450 120.704 120.200 0.089 0.000 2.400 116 E HA 0.080 4.431 4.350 0.002 0.000 0.195 116 E C 1.087 177.719 176.600 0.052 0.000 1.012 116 E CA 0.448 56.895 56.400 0.078 0.000 0.875 116 E CB 0.513 30.280 29.700 0.112 0.000 0.859 116 E HN 0.378 nan 8.360 nan 0.000 0.498 117 L N 1.032 122.284 121.223 0.049 0.000 3.218 117 L HA 0.370 4.711 4.340 0.002 0.000 0.279 117 L C 0.213 177.067 176.870 -0.027 0.000 1.287 117 L CA -0.604 54.225 54.840 -0.019 0.000 1.024 117 L CB 0.636 42.635 42.059 -0.101 0.000 1.409 117 L HN -0.155 nan 8.230 nan 0.000 0.580 118 A N 0.020 122.837 122.820 -0.005 0.000 2.520 118 A HA 0.440 4.761 4.320 0.002 0.000 0.245 118 A C 1.395 178.963 177.584 -0.026 0.000 1.072 118 A CA 1.049 53.079 52.037 -0.012 0.000 0.761 118 A CB -0.005 18.995 19.000 -0.001 0.000 1.004 118 A HN 0.733 nan 8.150 nan 0.000 0.499 119 G N 0.700 109.479 108.800 -0.035 0.000 2.213 119 G HA2 -0.125 3.836 3.960 0.002 0.000 0.226 119 G HA3 -0.125 3.836 3.960 0.002 0.000 0.226 119 G C -0.008 174.862 174.900 -0.051 0.000 0.992 119 G CA 0.264 45.342 45.100 -0.037 0.000 0.632 119 G HN 1.423 nan 8.290 nan 0.000 0.511 120 L N 1.811 122.991 121.223 -0.071 0.000 2.275 120 L HA 0.715 5.056 4.340 0.002 0.000 0.288 120 L C 0.363 177.162 176.870 -0.119 0.000 1.046 120 L CA -0.870 53.914 54.840 -0.094 0.000 0.805 120 L CB 1.418 43.403 42.059 -0.123 0.000 1.193 120 L HN 0.267 nan 8.230 nan 0.000 0.426 121 E N 5.113 125.252 120.200 -0.101 0.000 2.259 121 E HA 0.360 4.711 4.350 0.002 0.000 0.281 121 E C -1.180 175.313 176.600 -0.179 0.000 1.037 121 E CA -0.243 56.077 56.400 -0.134 0.000 0.854 121 E CB 0.621 30.287 29.700 -0.055 0.000 1.051 121 E HN 0.584 nan 8.360 nan 0.000 0.409 122 I N 4.564 124.952 120.570 -0.304 0.000 2.436 122 I HA 0.236 4.407 4.170 0.002 0.000 0.289 122 I C -0.468 175.417 176.117 -0.387 0.000 1.010 122 I CA -0.787 60.333 61.300 -0.301 0.000 1.098 122 I CB 1.526 39.308 38.000 -0.364 0.000 1.266 122 I HN 0.473 nan 8.210 nan 0.000 0.434 123 H N 5.900 124.920 119.070 -0.082 0.000 2.718 123 H HA 0.370 4.926 4.556 0.001 0.000 0.295 123 H C -0.815 174.516 175.328 0.004 0.000 1.051 123 H CA -0.488 55.541 56.048 -0.033 0.000 1.260 123 H CB 1.820 31.566 29.762 -0.027 0.000 1.403 123 H HN 0.220 nan 8.280 nan 0.000 0.488 124 V N 3.434 123.421 119.914 0.122 0.000 2.481 124 V HA 0.284 4.405 4.120 0.002 0.000 0.286 124 V C 0.335 176.512 176.094 0.139 0.000 1.042 124 V CA -0.408 61.995 62.300 0.170 0.000 0.928 124 V CB 1.476 33.477 31.823 0.297 0.000 0.986 124 V HN 0.837 nan 8.190 nan 0.000 0.462 125 S N 2.695 118.459 115.700 0.106 0.000 2.540 125 S HA 0.570 5.041 4.470 0.002 0.000 0.275 125 S C -0.964 173.663 174.600 0.044 0.000 1.123 125 S CA -1.045 57.196 58.200 0.069 0.000 0.907 125 S CB 1.707 64.938 63.200 0.051 0.000 1.081 125 S HN 0.674 nan 8.310 nan 0.000 0.476 126 E N 1.953 122.166 120.200 0.023 0.000 2.289 126 E HA 0.450 4.801 4.350 0.002 0.000 0.278 126 E C -0.651 175.942 176.600 -0.011 0.000 1.032 126 E CA 0.107 56.504 56.400 -0.005 0.000 0.854 126 E CB 0.834 30.517 29.700 -0.028 0.000 1.046 126 E HN 0.565 nan 8.360 nan 0.000 0.409 127 M N 1.779 121.366 119.600 -0.021 0.000 2.531 127 M HA 0.214 4.695 4.480 0.002 0.000 0.286 127 M C -0.570 175.704 176.300 -0.043 0.000 1.232 127 M CA -0.769 54.516 55.300 -0.025 0.000 0.877 127 M CB 2.572 35.161 32.600 -0.019 0.000 1.726 127 M HN 0.334 nan 8.290 nan 0.000 0.463 128 Q N -0.029 119.748 119.800 -0.040 0.000 2.317 128 Q HA 0.269 4.610 4.340 0.002 0.000 0.229 128 Q C 0.668 176.623 176.000 -0.075 0.000 0.984 128 Q CA -0.199 55.569 55.803 -0.059 0.000 0.911 128 Q CB 1.070 29.790 28.738 -0.030 0.000 1.217 128 Q HN 0.709 nan 8.270 nan 0.000 0.501 129 T N 0.185 114.654 114.554 -0.141 0.000 2.759 129 T HA -0.162 4.189 4.350 0.002 0.000 0.269 129 T C 1.853 176.524 174.700 -0.047 0.000 1.042 129 T CA 1.753 63.747 62.100 -0.176 0.000 1.140 129 T CB -0.084 68.500 68.868 -0.473 0.000 0.864 129 T HN 0.464 nan 8.240 nan 0.000 0.455 130 S N 0.821 116.529 115.700 0.014 0.000 2.368 130 S HA -0.063 4.408 4.470 0.002 0.000 0.225 130 S C 2.178 176.792 174.600 0.024 0.000 1.030 130 S CA 0.960 59.192 58.200 0.053 0.000 0.999 130 S CB -0.188 63.057 63.200 0.074 0.000 0.844 130 S HN 0.446 nan 8.310 nan 0.000 0.459 131 R N -0.015 120.490 120.500 0.007 0.000 2.090 131 R HA -0.000 4.341 4.340 0.002 0.000 0.228 131 R C 2.499 178.795 176.300 -0.008 0.000 1.110 131 R CA 1.147 57.248 56.100 0.002 0.000 0.973 131 R CB -0.600 29.699 30.300 -0.001 0.000 0.869 131 R HN 0.397 nan 8.270 nan 0.000 0.440 132 C N 0.794 120.082 119.300 -0.021 0.000 2.413 132 C HA -0.097 4.364 4.460 0.002 0.000 0.276 132 C C 2.612 177.589 174.990 -0.022 0.000 1.236 132 C CA 0.691 59.692 59.018 -0.029 0.000 1.735 132 C CB -0.914 26.796 27.740 -0.049 0.000 2.031 132 C HN 0.434 nan 8.230 nan 0.000 0.474 133 L N 1.033 122.250 121.223 -0.011 0.000 2.005 133 L HA -0.131 4.210 4.340 0.002 0.000 0.207 133 L C 2.948 179.820 176.870 0.003 0.000 1.072 133 L CA 1.770 56.610 54.840 0.000 0.000 0.744 133 L CB -1.113 40.960 42.059 0.023 0.000 0.895 133 L HN 0.324 nan 8.230 nan 0.000 0.433 134 A N -0.391 122.435 122.820 0.009 0.000 1.940 134 A HA -0.194 4.127 4.320 0.002 0.000 0.219 134 A C 2.495 180.080 177.584 0.002 0.000 1.176 134 A CA 2.169 54.211 52.037 0.009 0.000 0.631 134 A CB -0.599 18.408 19.000 0.013 0.000 0.814 134 A HN 0.395 nan 8.150 nan 0.000 0.446 135 S N -0.353 115.345 115.700 -0.003 0.000 2.402 135 S HA -0.004 4.466 4.470 0.002 0.000 0.229 135 S C 1.763 176.356 174.600 -0.011 0.000 1.021 135 S CA 1.087 59.283 58.200 -0.007 0.000 0.974 135 S CB -0.358 62.835 63.200 -0.011 0.000 0.800 135 S HN 0.512 nan 8.310 nan 0.000 0.484 136 L N 0.877 122.089 121.223 -0.017 0.000 2.027 136 L HA -0.049 4.292 4.340 0.002 0.000 0.206 136 L C 2.110 178.977 176.870 -0.005 0.000 1.074 136 L CA 1.116 55.942 54.840 -0.024 0.000 0.745 136 L CB -0.501 41.535 42.059 -0.038 0.000 0.898 136 L HN 0.290 nan 8.230 nan 0.000 0.433 137 L N -0.555 120.668 121.223 0.000 0.000 2.201 137 L HA -0.138 4.203 4.340 0.002 0.000 0.212 137 L C 2.698 179.574 176.870 0.010 0.000 1.105 137 L CA 1.250 56.095 54.840 0.008 0.000 0.775 137 L CB -0.429 41.636 42.059 0.009 0.000 0.913 137 L HN 0.376 nan 8.230 nan 0.000 0.440 138 S N -1.173 114.530 115.700 0.006 0.000 2.478 138 S HA 0.121 4.592 4.470 0.002 0.000 0.222 138 S C 1.662 176.267 174.600 0.007 0.000 1.008 138 S CA 0.537 58.740 58.200 0.006 0.000 0.928 138 S CB 0.543 63.745 63.200 0.003 0.000 0.781 138 S HN 0.498 nan 8.310 nan 0.000 0.518 139 G N 1.431 110.237 108.800 0.010 0.000 2.195 139 G HA2 -0.356 3.605 3.960 0.002 0.000 0.246 139 G HA3 -0.356 3.605 3.960 0.002 0.000 0.246 139 G C 0.659 175.562 174.900 0.006 0.000 0.984 139 G CA 0.630 45.740 45.100 0.017 0.000 0.633 139 G HN 0.585 nan 8.290 nan 0.000 0.525 140 E N 0.504 120.702 120.200 -0.003 0.000 2.114 140 E HA -0.087 4.264 4.350 0.002 0.000 0.199 140 E C 1.487 178.078 176.600 -0.015 0.000 1.008 140 E CA 1.486 57.879 56.400 -0.012 0.000 0.810 140 E CB -0.195 29.498 29.700 -0.012 0.000 0.739 140 E HN 0.945 nan 8.360 nan 0.000 0.456 141 I N -2.987 117.576 120.570 -0.013 0.000 2.957 141 I HA 0.320 4.491 4.170 0.002 0.000 0.310 141 I C -0.194 175.906 176.117 -0.029 0.000 1.063 141 I CA -1.014 60.275 61.300 -0.019 0.000 1.033 141 I CB 1.982 39.967 38.000 -0.024 0.000 1.230 141 I HN -0.274 nan 8.210 nan 0.000 0.447 142 D N 2.659 123.028 120.400 -0.051 0.000 2.379 142 D HA 0.271 4.912 4.640 0.002 0.000 0.218 142 D C 0.229 176.330 176.300 -0.332 0.000 1.006 142 D CA 1.268 55.197 54.000 -0.119 0.000 0.893 142 D CB 0.663 41.472 40.800 0.015 0.000 1.019 142 D HN 0.499 nan 8.370 nan 0.000 0.503 143 M N -0.101 119.373 119.600 -0.209 0.000 2.575 143 M HA 0.635 5.116 4.480 0.002 0.000 0.284 143 M C -1.583 174.658 176.300 -0.099 0.000 1.253 143 M CA -0.894 54.285 55.300 -0.201 0.000 0.861 143 M CB 3.468 35.954 32.600 -0.190 0.000 1.733 143 M HN -0.205 nan 8.290 nan 0.000 0.462 144 A N 1.982 124.751 122.820 -0.086 0.000 2.408 144 A HA 0.771 5.092 4.320 0.002 0.000 0.295 144 A C -1.190 176.363 177.584 -0.052 0.000 1.040 144 A CA -0.594 51.411 52.037 -0.053 0.000 0.707 144 A CB 0.988 19.953 19.000 -0.058 0.000 1.235 144 A HN 0.857 nan 8.150 nan 0.000 0.418 145 I N 4.653 125.206 120.570 -0.028 0.000 2.281 145 I HA 0.299 4.470 4.170 0.002 0.000 0.293 145 I C 0.134 176.205 176.117 -0.076 0.000 1.085 145 I CA 0.034 61.308 61.300 -0.043 0.000 1.257 145 I CB -0.038 37.964 38.000 0.003 0.000 1.430 145 I HN 0.662 nan 8.210 nan 0.000 0.489 146 I N 2.366 122.871 120.570 -0.108 0.000 3.237 146 I HA 0.834 5.005 4.170 0.002 0.000 0.308 146 I C 0.336 176.364 176.117 -0.148 0.000 1.093 146 I CA -0.898 60.322 61.300 -0.132 0.000 1.001 146 I CB 2.108 40.027 38.000 -0.136 0.000 1.245 146 I HN 0.385 nan 8.210 nan 0.000 0.485 147 A N 1.683 124.411 122.820 -0.154 0.000 2.793 147 A HA 0.696 5.017 4.320 0.002 0.000 0.301 147 A C 0.042 177.604 177.584 -0.037 0.000 1.172 147 A CA 0.226 52.198 52.037 -0.107 0.000 0.973 147 A CB -0.885 18.071 19.000 -0.072 0.000 1.164 147 A HN 0.910 nan 8.150 nan 0.000 0.542 148 S N -1.178 114.501 115.700 -0.035 0.000 2.627 148 S HA 0.447 4.918 4.470 0.002 0.000 0.268 148 S C -1.232 173.388 174.600 0.034 0.000 1.130 148 S CA -1.060 57.183 58.200 0.072 0.000 0.819 148 S CB 0.564 63.920 63.200 0.260 0.000 1.100 148 S HN 0.244 nan 8.310 nan 0.000 0.465 149 K N 0.847 121.281 120.400 0.057 0.000 2.322 149 K HA 0.548 4.869 4.320 0.002 0.000 0.283 149 K C 1.427 178.064 176.600 0.060 0.000 1.042 149 K CA 0.033 56.337 56.287 0.028 0.000 0.958 149 K CB 1.040 33.547 32.500 0.011 0.000 0.984 149 K HN 0.716 nan 8.250 nan 0.000 0.473 150 A N 3.770 126.609 122.820 0.032 0.000 1.917 150 A HA -0.222 4.099 4.320 0.002 0.000 0.219 150 A C 0.378 177.997 177.584 0.058 0.000 1.182 150 A CA 1.466 53.531 52.037 0.046 0.000 0.633 150 A CB -0.542 18.467 19.000 0.014 0.000 0.819 150 A HN 1.018 nan 8.150 nan 0.000 0.448 151 E N -0.669 119.551 120.200 0.034 0.000 2.269 151 E HA -0.152 4.199 4.350 0.002 0.000 0.223 151 E C -0.809 175.807 176.600 0.027 0.000 1.244 151 E CA 0.652 57.067 56.400 0.025 0.000 0.713 151 E CB -2.041 27.675 29.700 0.027 0.000 1.178 151 E HN 0.531 nan 8.360 nan 0.000 0.370 152 T N 0.335 114.903 114.554 0.023 0.000 2.921 152 T HA 0.258 4.609 4.350 0.002 0.000 0.297 152 T C -0.500 174.208 174.700 0.014 0.000 1.013 152 T CA -0.876 61.237 62.100 0.022 0.000 0.990 152 T CB 1.787 70.671 68.868 0.028 0.000 1.023 152 T HN 0.203 nan 8.240 nan 0.000 0.447 153 E N 1.449 121.657 120.200 0.013 0.000 2.558 153 E HA 0.355 4.706 4.350 0.002 0.000 0.255 153 E C 1.353 177.959 176.600 0.011 0.000 0.968 153 E CA 1.716 58.123 56.400 0.011 0.000 0.939 153 E CB -0.323 29.383 29.700 0.010 0.000 0.921 153 E HN 0.934 nan 8.360 nan 0.000 0.477 154 G N 3.399 112.206 108.800 0.011 0.000 2.234 154 G HA2 -0.227 3.734 3.960 0.002 0.000 0.235 154 G HA3 -0.227 3.734 3.960 0.002 0.000 0.235 154 G C -0.032 174.875 174.900 0.012 0.000 0.997 154 G CA 0.151 45.259 45.100 0.013 0.000 0.623 154 G HN 0.462 nan 8.290 nan 0.000 0.514 155 L N 0.946 122.174 121.223 0.008 0.000 2.333 155 L HA 0.804 5.145 4.340 0.002 0.000 0.269 155 L C 0.242 177.111 176.870 -0.001 0.000 1.010 155 L CA -0.950 53.891 54.840 0.001 0.000 0.818 155 L CB 1.855 43.912 42.059 -0.002 0.000 1.306 155 L HN 0.540 nan 8.230 nan 0.000 0.430 156 E N 0.387 120.582 120.200 -0.010 0.000 2.446 156 E HA 0.692 5.043 4.350 0.002 0.000 0.276 156 E C -2.090 174.493 176.600 -0.028 0.000 0.969 156 E CA -0.933 55.460 56.400 -0.012 0.000 0.800 156 E CB 2.672 32.370 29.700 -0.004 0.000 1.341 156 E HN 0.595 nan 8.360 nan 0.000 0.460 157 D N -0.458 119.923 120.400 -0.031 0.000 2.599 157 D HA 0.428 5.069 4.640 0.002 0.000 0.252 157 D C -1.410 174.860 176.300 -0.051 0.000 1.232 157 D CA -0.680 53.291 54.000 -0.048 0.000 0.819 157 D CB 1.455 42.224 40.800 -0.053 0.000 1.401 157 D HN 0.291 nan 8.370 nan 0.000 0.429 158 D N 0.119 120.479 120.400 -0.066 0.000 2.619 158 D HA 0.319 4.959 4.640 0.002 0.000 0.241 158 D C -0.705 175.531 176.300 -0.108 0.000 1.087 158 D CA -0.644 53.314 54.000 -0.070 0.000 0.851 158 D CB 2.629 43.396 40.800 -0.055 0.000 1.474 158 D HN 0.367 nan 8.370 nan 0.000 0.478 159 L N 2.058 123.206 121.223 -0.123 0.000 2.455 159 L HA 0.099 4.440 4.340 0.002 0.000 0.272 159 L C 0.316 177.072 176.870 -0.190 0.000 1.174 159 L CA 0.393 55.115 54.840 -0.198 0.000 0.869 159 L CB 0.270 42.201 42.059 -0.213 0.000 1.130 159 L HN 0.468 nan 8.230 nan 0.000 0.474 160 L N 4.931 125.996 121.223 -0.263 0.000 2.356 160 L HA 0.245 4.586 4.340 0.002 0.000 0.193 160 L C -0.516 176.340 176.870 -0.024 0.000 1.087 160 L CA 0.007 54.745 54.840 -0.171 0.000 0.817 160 L CB -0.109 41.809 42.059 -0.236 0.000 1.035 160 L HN 0.777 nan 8.230 nan 0.000 0.482 161 Y N -4.160 116.065 120.300 -0.125 0.000 2.741 161 Y HA 0.507 5.057 4.550 0.001 0.000 0.339 161 Y C -1.452 174.287 175.900 -0.268 0.000 1.226 161 Y CA -2.215 55.829 58.100 -0.092 0.000 1.072 161 Y CB 0.247 38.752 38.460 0.074 0.000 1.331 161 Y HN -0.167 nan 8.280 nan 0.000 0.453 162 Y N 0.819 121.282 120.300 0.271 0.000 2.352 162 Y HA 0.577 5.127 4.550 0.001 0.000 0.326 162 Y C 0.003 176.023 175.900 0.200 0.000 1.166 162 Y CA -0.602 57.590 58.100 0.153 0.000 1.182 162 Y CB 1.886 40.395 38.460 0.081 0.000 1.216 162 Y HN 0.683 nan 8.280 nan 0.000 0.474 163 E N 2.100 122.448 120.200 0.247 0.000 2.274 163 E HA 0.208 4.559 4.350 0.002 0.000 0.269 163 E C -1.384 175.191 176.600 -0.041 0.000 0.891 163 E CA -0.605 55.854 56.400 0.098 0.000 0.784 163 E CB 1.177 30.934 29.700 0.095 0.000 1.225 163 E HN 0.687 nan 8.360 nan 0.000 0.412 164 E N 2.634 122.825 120.200 -0.015 0.000 2.398 164 E HA 0.104 4.455 4.350 0.002 0.000 0.263 164 E C -0.724 175.838 176.600 -0.063 0.000 1.046 164 E CA 0.093 56.501 56.400 0.013 0.000 0.908 164 E CB 0.671 30.421 29.700 0.082 0.000 0.963 164 E HN 0.285 nan 8.360 nan 0.000 0.431 165 F N 2.533 122.554 119.950 0.119 0.000 2.396 165 F HA 0.265 4.793 4.527 0.001 0.000 0.343 165 F C 0.288 176.300 175.800 0.353 0.000 1.104 165 F CA -0.296 57.827 58.000 0.205 0.000 1.161 165 F CB 0.512 39.588 39.000 0.127 0.000 1.146 165 F HN 0.123 nan 8.300 nan 0.000 0.522 166 L N 2.197 123.741 121.223 0.535 0.000 2.341 166 L HA 0.643 4.984 4.340 0.002 0.000 0.267 166 L C 0.466 177.616 176.870 0.468 0.000 1.009 166 L CA -1.222 53.886 54.840 0.447 0.000 0.819 166 L CB 1.769 43.969 42.059 0.235 0.000 1.323 166 L HN 0.684 nan 8.230 nan 0.000 0.425 167 G N 0.053 109.007 108.800 0.256 0.000 2.442 167 G HA2 0.265 4.226 3.960 0.002 0.000 0.249 167 G HA3 0.265 4.226 3.960 0.002 0.000 0.249 167 G C -1.574 173.424 174.900 0.163 0.000 1.263 167 G CA 0.127 45.296 45.100 0.115 0.000 0.846 167 G HN 0.436 nan 8.290 nan 0.000 0.555 168 Y N 2.459 122.701 120.300 -0.096 0.000 2.426 168 Y HA 0.470 5.021 4.550 0.001 0.000 0.325 168 Y C -0.618 175.243 175.900 -0.065 0.000 0.989 168 Y CA -0.941 57.135 58.100 -0.040 0.000 1.284 168 Y CB 1.665 40.130 38.460 0.009 0.000 1.104 168 Y HN 0.352 nan 8.280 nan 0.000 0.481 169 V N 5.070 124.893 119.914 -0.151 0.000 2.487 169 V HA 0.402 4.523 4.120 0.002 0.000 0.298 169 V C -0.017 176.088 176.094 0.019 0.000 1.028 169 V CA -0.918 61.342 62.300 -0.068 0.000 0.860 169 V CB 1.797 33.607 31.823 -0.022 0.000 0.991 169 V HN 0.784 nan 8.190 nan 0.000 0.427 170 S N 5.196 120.886 115.700 -0.016 0.000 2.593 170 S HA 0.228 4.699 4.470 0.002 0.000 0.269 170 S C 0.998 175.496 174.600 -0.170 0.000 1.334 170 S CA -0.194 57.962 58.200 -0.074 0.000 1.015 170 S CB 0.613 63.772 63.200 -0.068 0.000 0.912 170 S HN 0.673 nan 8.310 nan 0.000 0.541 171 R N 1.335 121.526 120.500 -0.515 0.000 2.285 171 R HA 0.025 4.366 4.340 0.002 0.000 0.213 171 R C 1.553 177.479 176.300 -0.623 0.000 1.068 171 R CA 0.983 56.364 56.100 -1.199 0.000 1.004 171 R CB -0.752 28.987 30.300 -0.935 0.000 0.873 171 R HN 0.683 nan 8.270 nan 0.000 0.467 172 C N 1.013 120.131 119.300 -0.303 0.000 2.594 172 C HA 0.099 4.560 4.460 0.002 0.000 0.265 172 C C 0.508 175.441 174.990 -0.095 0.000 1.351 172 C CA -0.226 58.692 59.018 -0.167 0.000 1.744 172 C CB -0.546 27.130 27.740 -0.107 0.000 1.890 172 C HN 0.320 nan 8.230 nan 0.000 0.551 173 E N 1.652 121.815 120.200 -0.061 0.000 2.301 173 E HA 0.167 4.518 4.350 0.002 0.000 0.275 173 E C -1.676 174.947 176.600 0.038 0.000 1.030 173 E CA -1.943 54.453 56.400 -0.008 0.000 0.852 173 E CB 0.186 29.885 29.700 -0.001 0.000 1.060 173 E HN 0.052 nan 8.360 nan 0.000 0.401 174 P HA -0.148 nan 4.420 nan 0.000 0.216 174 P C 1.392 178.718 177.300 0.043 0.000 1.154 174 P CA 1.062 64.178 63.100 0.026 0.000 0.865 174 P CB 0.182 31.886 31.700 0.006 0.000 0.789 175 L N -2.780 118.459 121.223 0.027 0.000 2.349 175 L HA -0.159 4.182 4.340 0.002 0.000 0.220 175 L C 2.238 179.120 176.870 0.020 0.000 1.130 175 L CA 0.788 55.631 54.840 0.005 0.000 0.791 175 L CB -0.647 41.391 42.059 -0.034 0.000 0.918 175 L HN -0.076 nan 8.230 nan 0.000 0.444 176 F N 1.318 121.228 119.950 -0.066 0.000 2.269 176 F HA -0.248 4.280 4.527 0.002 0.000 0.301 176 F C 2.379 178.150 175.800 -0.049 0.000 1.082 176 F CA 1.765 59.725 58.000 -0.065 0.000 1.360 176 F CB 0.043 39.002 39.000 -0.067 0.000 1.041 176 F HN 0.273 nan 8.300 nan 0.000 0.512 177 E N -0.725 119.530 120.200 0.092 0.000 2.481 177 E HA -0.045 4.306 4.350 0.002 0.000 0.195 177 E C 0.441 177.012 176.600 -0.048 0.000 1.047 177 E CA -0.017 56.401 56.400 0.029 0.000 0.867 177 E CB -0.195 29.541 29.700 0.060 0.000 0.858 177 E HN 0.326 nan 8.360 nan 0.000 0.513 178 Q N 0.918 120.675 119.800 -0.071 0.000 2.256 178 Q HA 0.109 4.450 4.340 0.002 0.000 0.232 178 Q C 0.282 176.213 176.000 -0.115 0.000 0.965 178 Q CA -0.197 55.562 55.803 -0.074 0.000 0.908 178 Q CB 1.053 29.759 28.738 -0.054 0.000 1.209 178 Q HN 0.137 nan 8.270 nan 0.000 0.489 179 D N -0.209 120.140 120.400 -0.084 0.000 2.213 179 D HA 0.018 4.659 4.640 0.002 0.000 0.205 179 D C 0.682 176.933 176.300 -0.083 0.000 0.961 179 D CA 0.870 54.819 54.000 -0.085 0.000 0.853 179 D CB 0.701 41.470 40.800 -0.051 0.000 0.967 179 D HN 0.374 nan 8.370 nan 0.000 0.496 180 V N -1.838 118.033 119.914 -0.071 0.000 3.078 180 V HA 0.386 4.507 4.120 0.002 0.000 0.311 180 V C -0.190 175.841 176.094 -0.106 0.000 1.138 180 V CA -1.267 60.989 62.300 -0.073 0.000 1.007 180 V CB 2.308 34.119 31.823 -0.020 0.000 1.045 180 V HN -0.234 nan 8.190 nan 0.000 0.432 181 I N 2.447 122.897 120.570 -0.201 0.000 2.752 181 I HA 0.293 4.464 4.170 0.002 0.000 0.287 181 I C 0.611 176.683 176.117 -0.074 0.000 1.188 181 I CA 0.603 61.751 61.300 -0.255 0.000 1.427 181 I CB 0.064 37.622 38.000 -0.737 0.000 1.365 181 I HN 0.761 nan 8.210 nan 0.000 0.585 182 R N 4.512 125.016 120.500 0.007 0.000 2.473 182 R HA 0.305 4.646 4.340 0.002 0.000 0.303 182 R C 0.824 177.209 176.300 0.142 0.000 1.002 182 R CA -0.533 55.610 56.100 0.072 0.000 0.884 182 R CB 1.278 31.598 30.300 0.034 0.000 1.173 182 R HN 0.599 nan 8.270 nan 0.000 0.464 183 T N 1.013 115.678 114.554 0.185 0.000 2.527 183 T HA -0.322 4.028 4.350 0.002 0.000 0.258 183 T C 2.125 176.920 174.700 0.157 0.000 1.175 183 T CA 2.927 65.144 62.100 0.195 0.000 1.168 183 T CB -0.385 68.502 68.868 0.033 0.000 0.860 183 T HN 0.815 nan 8.240 nan 0.000 0.429 184 T N 0.911 115.512 114.554 0.077 0.000 2.778 184 T HA -0.144 4.207 4.350 0.002 0.000 0.269 184 T C 1.491 176.229 174.700 0.062 0.000 1.050 184 T CA 1.508 63.640 62.100 0.054 0.000 1.137 184 T CB -0.444 68.441 68.868 0.028 0.000 0.860 184 T HN 0.559 nan 8.240 nan 0.000 0.468 185 E N 0.654 120.893 120.200 0.064 0.000 2.437 185 E HA 0.206 4.557 4.350 0.002 0.000 0.189 185 E C -0.482 176.141 176.600 0.038 0.000 1.054 185 E CA -0.248 56.177 56.400 0.041 0.000 0.874 185 E CB 0.491 30.204 29.700 0.022 0.000 1.011 185 E HN 0.350 nan 8.360 nan 0.000 0.474 186 V N 2.975 122.939 119.914 0.083 0.000 2.353 186 V HA 0.031 4.152 4.120 0.002 0.000 0.264 186 V C 0.193 176.299 176.094 0.020 0.000 1.049 186 V CA -0.732 61.597 62.300 0.047 0.000 0.896 186 V CB 0.472 32.377 31.823 0.136 0.000 1.025 186 V HN 0.165 nan 8.190 nan 0.000 0.475 187 N N 9.046 127.727 118.700 -0.032 0.000 2.427 187 N HA 0.126 4.867 4.740 0.002 0.000 0.269 187 N C -0.972 174.473 175.510 -0.109 0.000 1.235 187 N CA -1.816 51.219 53.050 -0.026 0.000 0.934 187 N CB 1.359 39.842 38.487 -0.008 0.000 1.121 187 N HN 0.283 nan 8.380 nan 0.000 0.480 188 P HA -0.145 nan 4.420 nan 0.000 0.222 188 P C 0.454 177.519 177.300 -0.392 0.000 1.147 188 P CA 1.368 64.296 63.100 -0.287 0.000 0.790 188 P CB 0.075 31.563 31.700 -0.353 0.000 0.780 189 H N -0.362 118.607 119.070 -0.168 0.000 2.547 189 H HA 0.167 4.724 4.556 0.001 0.000 0.272 189 H C 1.089 176.233 175.328 -0.306 0.000 0.989 189 H CA 0.647 56.580 56.048 -0.192 0.000 1.214 189 H CB 0.191 29.879 29.762 -0.122 0.000 1.389 189 H HN 0.223 nan 8.280 nan 0.000 0.577 190 R N 0.523 120.864 120.500 -0.264 0.000 2.690 190 R HA 0.178 4.519 4.340 0.002 0.000 0.419 190 R C -0.821 175.088 176.300 -0.652 0.000 1.090 190 R CA -0.309 55.529 56.100 -0.436 0.000 1.064 190 R CB 0.712 30.869 30.300 -0.238 0.000 1.391 190 R HN -0.072 nan 8.270 nan 0.000 0.586 191 L N 0.411 121.219 121.223 -0.692 0.000 2.329 191 L HA 0.474 4.815 4.340 0.002 0.000 0.279 191 L C -1.353 175.031 176.870 -0.810 0.000 1.014 191 L CA -0.675 53.766 54.840 -0.664 0.000 0.814 191 L CB 0.788 42.605 42.059 -0.403 0.000 1.257 191 L HN 0.071 nan 8.230 nan 0.000 0.424 192 W N 6.633 127.653 121.300 -0.467 0.000 2.329 192 W HA 0.638 5.299 4.660 0.001 0.000 0.312 192 W C -0.894 175.364 176.519 -0.435 0.000 1.054 192 W CA -0.500 56.373 57.345 -0.785 0.000 1.245 192 W CB 0.949 29.502 29.460 -1.511 0.000 1.255 192 W HN 0.222 nan 8.180 nan 0.000 0.436 193 L N 4.306 125.607 121.223 0.131 0.000 2.346 193 L HA 0.520 4.861 4.340 0.002 0.000 0.276 193 L C -0.140 177.164 176.870 0.722 0.000 1.006 193 L CA -1.162 53.964 54.840 0.477 0.000 0.817 193 L CB 1.404 43.642 42.059 0.299 0.000 1.272 193 L HN 0.282 nan 8.230 nan 0.000 0.421 194 L N 2.668 124.372 121.223 0.802 0.000 2.331 194 L HA 0.161 4.502 4.340 0.002 0.000 0.278 194 L C 0.913 177.935 176.870 0.253 0.000 1.106 194 L CA -0.515 54.532 54.840 0.346 0.000 0.824 194 L CB 0.918 42.955 42.059 -0.037 0.000 1.142 194 L HN 0.610 nan 8.230 nan 0.000 0.443 195 D N 1.258 121.774 120.400 0.194 0.000 2.126 195 D HA -0.210 4.431 4.640 0.002 0.000 0.190 195 D C 1.472 177.891 176.300 0.197 0.000 1.001 195 D CA 1.883 55.995 54.000 0.186 0.000 0.841 195 D CB 0.251 41.139 40.800 0.146 0.000 0.949 195 D HN 0.621 nan 8.370 nan 0.000 0.446 196 E N -0.794 119.498 120.200 0.154 0.000 2.372 196 E HA 0.149 4.500 4.350 0.002 0.000 0.201 196 E C 2.113 178.792 176.600 0.131 0.000 0.938 196 E CA 0.288 56.800 56.400 0.187 0.000 0.944 196 E CB 0.318 30.061 29.700 0.070 0.000 0.937 196 E HN 0.206 nan 8.360 nan 0.000 0.495 197 G N 0.644 109.461 108.800 0.028 0.000 2.442 197 G HA2 -0.252 3.709 3.960 0.002 0.000 0.219 197 G HA3 -0.252 3.709 3.960 0.002 0.000 0.219 197 G C 1.061 175.960 174.900 -0.000 0.000 1.141 197 G CA 1.145 46.202 45.100 -0.073 0.000 0.763 197 G HN 0.305 nan 8.290 nan 0.000 0.554 198 H N -2.875 116.358 119.070 0.272 0.000 3.091 198 H HA 0.223 4.780 4.556 0.001 0.000 0.249 198 H C 0.877 176.266 175.328 0.102 0.000 0.985 198 H CA -0.072 56.065 56.048 0.148 0.000 1.177 198 H CB 0.853 30.728 29.762 0.188 0.000 1.456 198 H HN 0.304 nan 8.280 nan 0.000 0.467 199 c N 1.489 120.252 118.600 0.271 0.000 2.849 199 c HA 0.213 4.784 4.570 0.002 0.000 0.271 199 c C -0.071 174.148 174.090 0.216 0.000 1.519 199 c CA -0.805 55.646 56.329 0.203 0.000 1.783 199 c CB -1.805 40.819 42.510 0.190 0.000 2.869 199 c HN 0.354 nan 8.230 nan 0.000 0.527 200 F N 2.701 122.713 119.950 0.103 0.000 2.538 200 F HA 0.221 4.748 4.527 0.001 0.000 0.382 200 F C 1.348 177.198 175.800 0.083 0.000 1.069 200 F CA 0.311 58.364 58.000 0.088 0.000 1.138 200 F CB -0.072 38.982 39.000 0.090 0.000 1.068 200 F HN 0.384 nan 8.300 nan 0.000 0.556 201 R N 3.648 123.920 120.500 -0.379 0.000 3.627 201 R HA -0.260 4.081 4.340 0.002 0.000 0.281 201 R C -0.377 175.866 176.300 -0.096 0.000 1.140 201 R CA 0.950 56.883 56.100 -0.279 0.000 0.761 201 R CB -1.801 28.280 30.300 -0.365 0.000 1.181 201 R HN 0.819 nan 8.270 nan 0.000 0.472 202 D N -0.343 120.042 120.400 -0.025 0.000 2.689 202 D HA -0.238 4.402 4.640 0.002 0.000 0.237 202 D C 1.113 177.398 176.300 -0.025 0.000 1.148 202 D CA 1.560 55.556 54.000 -0.007 0.000 0.656 202 D CB -0.746 40.030 40.800 -0.040 0.000 1.050 202 D HN 0.686 nan 8.370 nan 0.000 0.426 203 Q N -0.279 119.543 119.800 0.036 0.000 2.096 203 Q HA -0.116 4.224 4.340 0.002 0.000 0.204 203 Q C 1.152 177.123 176.000 -0.048 0.000 0.982 203 Q CA 0.934 56.766 55.803 0.049 0.000 0.850 203 Q CB 0.103 28.935 28.738 0.155 0.000 0.901 203 Q HN 0.538 nan 8.270 nan 0.000 0.422 204 L N 1.551 122.721 121.223 -0.088 0.000 2.598 204 L HA 0.101 4.442 4.340 0.002 0.000 0.241 204 L C 1.256 178.042 176.870 -0.140 0.000 1.244 204 L CA -0.501 54.236 54.840 -0.172 0.000 1.198 204 L CB 0.623 42.556 42.059 -0.211 0.000 1.448 204 L HN 0.133 nan 8.230 nan 0.000 0.406 205 V N 2.766 122.583 119.914 -0.162 0.000 2.282 205 V HA -0.344 3.777 4.120 0.002 0.000 0.249 205 V C 2.836 178.809 176.094 -0.202 0.000 1.057 205 V CA 2.581 64.788 62.300 -0.154 0.000 1.032 205 V CB -0.320 31.401 31.823 -0.170 0.000 0.645 205 V HN 0.960 nan 8.190 nan 0.000 0.447 206 R N -0.799 119.491 120.500 -0.350 0.000 2.134 206 R HA -0.237 4.104 4.340 0.002 0.000 0.248 206 R C 2.044 178.064 176.300 -0.465 0.000 1.143 206 R CA 2.754 58.548 56.100 -0.510 0.000 0.957 206 R CB -0.988 28.802 30.300 -0.850 0.000 0.867 206 R HN 0.520 nan 8.270 nan 0.000 0.441 207 F N 0.565 120.468 119.950 -0.077 0.000 2.437 207 F HA 0.192 4.720 4.527 0.002 0.000 0.288 207 F C 2.567 178.340 175.800 -0.045 0.000 1.085 207 F CA -0.313 57.663 58.000 -0.041 0.000 1.430 207 F CB -0.574 38.434 39.000 0.014 0.000 1.120 207 F HN 0.027 nan 8.300 nan 0.000 0.556 208 c N -0.172 118.496 118.600 0.114 0.000 2.419 208 c HA -0.099 4.472 4.570 0.002 0.000 0.281 208 c C 1.906 176.015 174.090 0.032 0.000 1.336 208 c CA 0.885 57.260 56.329 0.077 0.000 1.770 208 c CB -0.813 41.735 42.510 0.063 0.000 1.929 208 c HN 0.419 nan 8.230 nan 0.000 0.509 209 Q N -0.856 118.940 119.800 -0.007 0.000 2.135 209 Q HA 0.318 4.659 4.340 0.002 0.000 0.231 209 Q C 0.048 176.030 176.000 -0.031 0.000 0.817 209 Q CA -0.042 55.752 55.803 -0.015 0.000 1.073 209 Q CB 0.204 28.922 28.738 -0.034 0.000 1.176 209 Q HN 0.707 nan 8.270 nan 0.000 0.478 210 M N 1.666 121.248 119.600 -0.029 0.000 2.217 210 M HA 0.118 4.599 4.480 0.002 0.000 0.354 210 M C -0.130 176.137 176.300 -0.055 0.000 1.225 210 M CA -0.077 55.202 55.300 -0.035 0.000 1.137 210 M CB 0.568 33.178 32.600 0.017 0.000 1.576 210 M HN -0.273 nan 8.290 nan 0.000 0.461 211 K N 3.368 123.740 120.400 -0.046 0.000 2.451 211 K HA 0.141 4.462 4.320 0.002 0.000 0.280 211 K C 0.874 177.411 176.600 -0.106 0.000 1.020 211 K CA 1.026 57.286 56.287 -0.044 0.000 1.008 211 K CB 0.113 32.602 32.500 -0.018 0.000 0.917 211 K HN 1.039 nan 8.250 nan 0.000 0.478 212 G N 1.707 110.440 108.800 -0.110 0.000 2.217 212 G HA2 -0.302 3.659 3.960 0.002 0.000 0.246 212 G HA3 -0.302 3.659 3.960 0.002 0.000 0.246 212 G C 0.782 175.438 174.900 -0.407 0.000 0.990 212 G CA 0.264 45.216 45.100 -0.246 0.000 0.627 212 G HN 0.538 nan 8.290 nan 0.000 0.522 213 L N 0.718 121.743 121.223 -0.329 0.000 2.151 213 L HA -0.051 4.289 4.340 0.002 0.000 0.215 213 L C 2.108 178.732 176.870 -0.410 0.000 1.084 213 L CA 3.142 57.739 54.840 -0.404 0.000 0.764 213 L CB -0.512 41.293 42.059 -0.423 0.000 0.891 213 L HN 0.592 nan 8.230 nan 0.000 0.435 214 H N -1.702 117.326 119.070 -0.070 0.000 2.622 214 H HA 0.228 4.785 4.556 0.001 0.000 0.269 214 H C 0.247 175.588 175.328 0.022 0.000 0.977 214 H CA -0.137 55.907 56.048 -0.007 0.000 1.179 214 H CB 0.140 29.915 29.762 0.021 0.000 1.458 214 H HN 0.382 nan 8.280 nan 0.000 0.531 215 E N 2.427 122.692 120.200 0.108 0.000 1.795 215 E HA 0.162 4.513 4.350 0.002 0.000 0.261 215 E C -0.212 176.564 176.600 0.292 0.000 1.238 215 E CA 0.022 56.550 56.400 0.212 0.000 1.001 215 E CB 0.179 30.079 29.700 0.333 0.000 1.065 215 E HN 0.397 nan 8.360 nan 0.000 0.418 216 R N 1.039 121.632 120.500 0.155 0.000 2.762 216 R HA 0.153 4.494 4.340 0.002 0.000 0.271 216 R C 0.428 176.773 176.300 0.076 0.000 1.038 216 R CA -0.776 55.385 56.100 0.102 0.000 0.906 216 R CB 0.479 30.812 30.300 0.056 0.000 1.259 216 R HN 0.154 nan 8.270 nan 0.000 0.457 217 Q N 0.050 119.886 119.800 0.060 0.000 2.250 217 Q HA 0.112 4.453 4.340 0.002 0.000 0.200 217 Q C -0.465 175.581 176.000 0.077 0.000 0.941 217 Q CA 1.050 56.887 55.803 0.058 0.000 0.872 217 Q CB 0.675 29.439 28.738 0.045 0.000 0.965 217 Q HN 0.550 nan 8.270 nan 0.000 0.480 218 T N 1.204 115.821 114.554 0.105 0.000 2.912 218 T HA 0.566 4.917 4.350 0.002 0.000 0.326 218 T C -1.085 173.739 174.700 0.207 0.000 1.080 218 T CA -0.387 61.799 62.100 0.143 0.000 1.000 218 T CB 1.356 70.329 68.868 0.175 0.000 1.008 218 T HN 0.248 nan 8.240 nan 0.000 0.473 219 A N 3.361 126.297 122.820 0.194 0.000 2.354 219 A HA 0.502 4.823 4.320 0.002 0.000 0.281 219 A C -0.774 177.018 177.584 0.347 0.000 1.174 219 A CA -0.316 51.880 52.037 0.265 0.000 0.828 219 A CB -0.009 19.123 19.000 0.221 0.000 1.099 219 A HN 0.744 nan 8.150 nan 0.000 0.516 220 Y N 3.018 123.530 120.300 0.353 0.000 2.434 220 Y HA 0.433 4.985 4.550 0.002 0.000 0.341 220 Y C 0.547 176.662 175.900 0.357 0.000 0.965 220 Y CA -0.826 57.505 58.100 0.385 0.000 1.205 220 Y CB 1.021 39.817 38.460 0.561 0.000 1.121 220 Y HN 0.583 nan 8.280 nan 0.000 0.507 221 S N 3.751 119.819 115.700 0.613 0.000 2.480 221 S HA 0.494 4.964 4.470 0.002 0.000 0.286 221 S C 0.681 175.476 174.600 0.325 0.000 1.180 221 S CA 0.135 58.567 58.200 0.387 0.000 1.075 221 S CB 0.289 63.641 63.200 0.253 0.000 0.996 221 S HN 1.252 nan 8.310 nan 0.000 0.487 222 G N 3.792 112.713 108.800 0.202 0.000 2.395 222 G HA2 -0.166 3.795 3.960 0.002 0.000 0.300 222 G HA3 -0.166 3.795 3.960 0.002 0.000 0.300 222 G C 0.486 175.367 174.900 -0.032 0.000 0.998 222 G CA 0.150 45.300 45.100 0.083 0.000 1.046 222 G HN 1.140 nan 8.290 nan 0.000 0.513 223 G N -0.343 108.299 108.800 -0.264 0.000 2.572 223 G HA2 0.658 4.619 3.960 0.002 0.000 0.261 223 G HA3 0.658 4.619 3.960 0.002 0.000 0.261 223 G C 0.624 175.044 174.900 -0.801 0.000 1.197 223 G CA 0.614 45.229 45.100 -0.808 0.000 0.870 223 G HN 1.569 nan 8.290 nan 0.000 0.548 224 S N 0.703 115.991 115.700 -0.687 0.000 2.646 224 S HA 0.284 4.755 4.470 0.002 0.000 0.276 224 S C 1.432 175.686 174.600 -0.578 0.000 1.222 224 S CA -0.348 57.568 58.200 -0.472 0.000 1.014 224 S CB 1.570 64.626 63.200 -0.240 0.000 0.991 224 S HN 0.553 nan 8.310 nan 0.000 0.533 225 M N 1.139 120.561 119.600 -0.297 0.000 2.108 225 M HA -0.103 4.378 4.480 0.002 0.000 0.261 225 M C 2.000 178.260 176.300 -0.066 0.000 1.066 225 M CA 2.090 57.316 55.300 -0.122 0.000 1.107 225 M CB -0.845 31.786 32.600 0.051 0.000 1.356 225 M HN 0.974 nan 8.290 nan 0.000 0.406 226 E N -0.580 119.576 120.200 -0.073 0.000 2.077 226 E HA -0.208 4.143 4.350 0.002 0.000 0.193 226 E C 1.851 178.438 176.600 -0.022 0.000 0.989 226 E CA 1.385 57.769 56.400 -0.027 0.000 0.800 226 E CB -0.206 29.474 29.700 -0.034 0.000 0.746 226 E HN 0.633 nan 8.360 nan 0.000 0.452 227 A N 0.704 123.468 122.820 -0.094 0.000 1.877 227 A HA -0.153 4.168 4.320 0.002 0.000 0.216 227 A C 1.931 179.543 177.584 0.047 0.000 1.186 227 A CA 1.268 53.282 52.037 -0.038 0.000 0.620 227 A CB -0.802 18.160 19.000 -0.063 0.000 0.822 227 A HN 0.337 nan 8.150 nan 0.000 0.443 228 F N -0.223 119.601 119.950 -0.209 0.000 2.126 228 F HA -0.134 4.393 4.527 0.001 0.000 0.299 228 F C 2.504 178.279 175.800 -0.041 0.000 1.096 228 F CA 0.933 58.785 58.000 -0.246 0.000 1.255 228 F CB -1.122 37.824 39.000 -0.090 0.000 0.997 228 F HN 0.159 nan 8.300 nan 0.000 0.479 229 M N -0.821 118.923 119.600 0.240 0.000 2.159 229 M HA -0.184 4.297 4.480 0.002 0.000 0.263 229 M C 2.328 178.792 176.300 0.274 0.000 1.063 229 M CA 1.314 56.802 55.300 0.314 0.000 1.110 229 M CB -0.290 32.389 32.600 0.131 0.000 1.374 229 M HN -0.090 nan 8.290 nan 0.000 0.411 230 R N 0.577 121.161 120.500 0.140 0.000 2.075 230 R HA -0.008 4.333 4.340 0.002 0.000 0.232 230 R C 2.078 178.414 176.300 0.059 0.000 1.126 230 R CA 1.219 57.373 56.100 0.090 0.000 0.963 230 R CB -1.191 29.140 30.300 0.051 0.000 0.858 230 R HN 0.422 nan 8.270 nan 0.000 0.435 231 L N 0.246 121.478 121.223 0.015 0.000 2.042 231 L HA -0.181 4.160 4.340 0.002 0.000 0.210 231 L C 2.469 179.378 176.870 0.065 0.000 1.076 231 L CA 1.120 55.943 54.840 -0.028 0.000 0.749 231 L CB -0.561 41.309 42.059 -0.315 0.000 0.893 231 L HN -0.060 nan 8.230 nan 0.000 0.432 232 V N -0.322 119.652 119.914 0.101 0.000 2.407 232 V HA -0.266 3.855 4.120 0.002 0.000 0.248 232 V C 2.241 178.315 176.094 -0.034 0.000 1.055 232 V CA 1.759 64.097 62.300 0.063 0.000 1.049 232 V CB -0.443 31.416 31.823 0.060 0.000 0.662 232 V HN 0.459 nan 8.190 nan 0.000 0.455 233 E N 0.424 120.629 120.200 0.008 0.000 2.274 233 E HA -0.108 4.243 4.350 0.002 0.000 0.194 233 E C 1.944 178.533 176.600 -0.017 0.000 0.996 233 E CA 1.169 57.560 56.400 -0.015 0.000 0.840 233 E CB -0.090 29.644 29.700 0.058 0.000 0.772 233 E HN 0.715 nan 8.360 nan 0.000 0.491 234 S N -0.788 114.912 115.700 0.001 0.000 2.597 234 S HA 0.252 4.723 4.470 0.002 0.000 0.224 234 S C 1.260 175.851 174.600 -0.014 0.000 0.955 234 S CA 0.076 58.273 58.200 -0.004 0.000 0.933 234 S CB 0.497 63.705 63.200 0.012 0.000 0.788 234 S HN 0.275 nan 8.310 nan 0.000 0.488 235 G N 0.890 109.670 108.800 -0.033 0.000 2.182 235 G HA2 -0.227 3.734 3.960 0.002 0.000 0.248 235 G HA3 -0.227 3.734 3.960 0.002 0.000 0.248 235 G C -0.284 174.617 174.900 0.002 0.000 1.042 235 G CA -0.024 45.044 45.100 -0.054 0.000 0.775 235 G HN 0.610 nan 8.290 nan 0.000 0.501 236 Q N -0.305 119.536 119.800 0.068 0.000 2.607 236 Q HA 0.535 4.876 4.340 0.002 0.000 0.247 236 Q C 0.733 176.920 176.000 0.312 0.000 1.033 236 Q CA 0.280 56.186 55.803 0.170 0.000 0.769 236 Q CB 1.236 30.104 28.738 0.218 0.000 1.169 236 Q HN 1.700 nan 8.270 nan 0.000 0.508 237 G N 1.518 110.398 108.800 0.133 0.000 2.627 237 G HA2 -0.189 3.772 3.960 0.002 0.000 0.214 237 G HA3 -0.189 3.772 3.960 0.002 0.000 0.214 237 G C -0.859 174.027 174.900 -0.023 0.000 1.331 237 G CA -0.906 44.200 45.100 0.009 0.000 0.891 237 G HN 0.449 nan 8.290 nan 0.000 0.539 238 I N -0.089 120.379 120.570 -0.170 0.000 2.647 238 I HA 0.691 4.862 4.170 0.002 0.000 0.295 238 I C 0.261 176.186 176.117 -0.320 0.000 1.078 238 I CA -0.701 60.453 61.300 -0.242 0.000 1.048 238 I CB 2.457 40.223 38.000 -0.390 0.000 1.239 238 I HN 0.817 nan 8.210 nan 0.000 0.421 239 T N 3.835 118.199 114.554 -0.317 0.000 2.778 239 T HA 0.716 5.067 4.350 0.002 0.000 0.293 239 T C -1.654 172.669 174.700 -0.629 0.000 1.144 239 T CA -0.388 61.456 62.100 -0.425 0.000 1.010 239 T CB 1.231 70.181 68.868 0.137 0.000 1.325 239 T HN 0.239 nan 8.240 nan 0.000 0.515 240 F N 2.133 122.101 119.950 0.031 0.000 2.520 240 F HA 0.713 5.241 4.527 0.002 0.000 0.322 240 F C 0.252 176.305 175.800 0.421 0.000 1.103 240 F CA -1.113 56.983 58.000 0.160 0.000 0.926 240 F CB 1.359 40.380 39.000 0.035 0.000 1.154 240 F HN 0.474 nan 8.300 nan 0.000 0.453 241 I N 0.516 121.359 120.570 0.455 0.000 2.785 241 I HA 0.706 4.877 4.170 0.002 0.000 0.302 241 I C -2.889 173.292 176.117 0.107 0.000 1.069 241 I CA -2.804 58.616 61.300 0.199 0.000 1.045 241 I CB 2.592 40.517 38.000 -0.125 0.000 1.236 241 I HN 0.206 nan 8.210 nan 0.000 0.429 242 P HA 0.062 nan 4.420 nan 0.000 0.275 242 P C -0.088 177.076 177.300 -0.227 0.000 1.228 242 P CA 0.019 62.967 63.100 -0.253 0.000 0.786 242 P CB 1.434 32.925 31.700 -0.347 0.000 0.927 243 Q N 2.827 122.537 119.800 -0.151 0.000 2.112 243 Q HA -0.166 4.175 4.340 0.002 0.000 0.206 243 Q C 1.746 177.662 176.000 -0.140 0.000 0.987 243 Q CA 1.904 57.646 55.803 -0.101 0.000 0.858 243 Q CB -0.964 27.738 28.738 -0.060 0.000 0.905 243 Q HN 0.467 nan 8.270 nan 0.000 0.420 244 L N -0.033 121.086 121.223 -0.173 0.000 2.450 244 L HA -0.141 4.200 4.340 0.002 0.000 0.224 244 L C 1.873 178.646 176.870 -0.162 0.000 1.149 244 L CA 1.272 56.021 54.840 -0.152 0.000 0.816 244 L CB -0.478 41.514 42.059 -0.113 0.000 0.932 244 L HN 0.349 nan 8.230 nan 0.000 0.449 245 T N -0.937 113.434 114.554 -0.304 0.000 2.857 245 T HA -0.111 4.240 4.350 0.002 0.000 0.266 245 T C 2.080 176.697 174.700 -0.139 0.000 1.048 245 T CA 0.818 62.737 62.100 -0.301 0.000 1.139 245 T CB -0.081 68.473 68.868 -0.524 0.000 0.874 245 T HN 0.052 nan 8.240 nan 0.000 0.455 246 V N 3.190 123.034 119.914 -0.117 0.000 2.233 246 V HA -0.263 3.858 4.120 0.002 0.000 0.252 246 V C 2.773 178.848 176.094 -0.031 0.000 1.063 246 V CA 2.144 64.412 62.300 -0.053 0.000 1.032 246 V CB -0.741 31.062 31.823 -0.032 0.000 0.645 246 V HN 0.641 nan 8.190 nan 0.000 0.446 247 E N 0.295 120.471 120.200 -0.039 0.000 2.331 247 E HA -0.292 4.059 4.350 0.002 0.000 0.199 247 E C 1.850 178.440 176.600 -0.017 0.000 1.008 247 E CA 1.434 57.818 56.400 -0.028 0.000 0.843 247 E CB -0.476 29.200 29.700 -0.040 0.000 0.761 247 E HN 0.741 nan 8.360 nan 0.000 0.507 248 Q N 0.254 120.046 119.800 -0.013 0.000 2.424 248 Q HA 0.205 4.546 4.340 0.002 0.000 0.204 248 Q C 0.629 176.636 176.000 0.011 0.000 0.933 248 Q CA -0.048 55.757 55.803 0.002 0.000 0.929 248 Q CB 0.347 29.100 28.738 0.024 0.000 1.037 248 Q HN 0.263 nan 8.270 nan 0.000 0.511 249 L N 1.617 122.847 121.223 0.012 0.000 2.417 249 L HA 0.137 4.477 4.340 0.002 0.000 0.268 249 L C 0.817 177.712 176.870 0.042 0.000 1.158 249 L CA -0.595 54.268 54.840 0.039 0.000 0.819 249 L CB 0.869 42.964 42.059 0.060 0.000 1.112 249 L HN 0.100 nan 8.230 nan 0.000 0.458 250 S N 2.115 117.847 115.700 0.053 0.000 2.606 250 S HA 0.209 4.680 4.470 0.002 0.000 0.257 250 S C -1.874 172.755 174.600 0.049 0.000 1.327 250 S CA -1.002 57.225 58.200 0.044 0.000 0.984 250 S CB 0.679 63.906 63.200 0.045 0.000 0.941 250 S HN 0.420 nan 8.310 nan 0.000 0.576 251 P HA -0.118 nan 4.420 nan 0.000 0.214 251 P C 1.957 179.286 177.300 0.048 0.000 1.163 251 P CA 1.727 64.849 63.100 0.037 0.000 0.883 251 P CB -0.305 31.411 31.700 0.028 0.000 0.788 252 S N -0.633 115.096 115.700 0.048 0.000 2.359 252 S HA -0.308 4.163 4.470 0.002 0.000 0.223 252 S C 2.067 176.710 174.600 0.072 0.000 1.039 252 S CA 1.758 59.989 58.200 0.053 0.000 1.042 252 S CB -1.019 62.206 63.200 0.043 0.000 0.915 252 S HN 0.158 nan 8.310 nan 0.000 0.439 253 Q N 0.239 120.097 119.800 0.097 0.000 2.170 253 Q HA -0.077 4.264 4.340 0.002 0.000 0.203 253 Q C 2.247 178.358 176.000 0.185 0.000 0.976 253 Q CA 1.421 57.324 55.803 0.167 0.000 0.858 253 Q CB -0.154 28.715 28.738 0.218 0.000 0.907 253 Q HN 0.567 nan 8.270 nan 0.000 0.433 254 K N 0.653 121.128 120.400 0.124 0.000 2.283 254 K HA -0.140 4.181 4.320 0.002 0.000 0.202 254 K C 1.535 178.177 176.600 0.070 0.000 1.048 254 K CA 0.871 57.219 56.287 0.101 0.000 0.948 254 K CB 0.083 32.619 32.500 0.060 0.000 0.742 254 K HN 0.288 nan 8.250 nan 0.000 0.458 255 E N 0.563 120.801 120.200 0.064 0.000 2.347 255 E HA -0.086 4.264 4.350 0.002 0.000 0.196 255 E C 1.367 177.979 176.600 0.021 0.000 1.008 255 E CA 0.550 56.978 56.400 0.046 0.000 0.852 255 E CB 0.091 29.852 29.700 0.100 0.000 0.783 255 E HN 0.297 nan 8.360 nan 0.000 0.505 256 L N 0.618 121.854 121.223 0.022 0.000 2.567 256 L HA 0.100 4.441 4.340 0.002 0.000 0.225 256 L C 0.463 177.296 176.870 -0.062 0.000 1.119 256 L CA -0.193 54.603 54.840 -0.072 0.000 0.871 256 L CB 0.385 42.188 42.059 -0.427 0.000 1.036 256 L HN -0.105 nan 8.230 nan 0.000 0.459 257 V N 1.914 121.859 119.914 0.051 0.000 2.555 257 V HA 0.193 4.314 4.120 0.002 0.000 0.286 257 V C 0.182 176.271 176.094 -0.009 0.000 1.044 257 V CA -0.171 62.194 62.300 0.109 0.000 1.026 257 V CB 0.815 32.713 31.823 0.125 0.000 0.981 257 V HN 0.244 nan 8.190 nan 0.000 0.480 258 R N 5.522 126.020 120.500 -0.003 0.000 2.473 258 R HA 0.412 4.753 4.340 0.002 0.000 0.303 258 R C -2.849 173.429 176.300 -0.037 0.000 1.002 258 R CA -2.133 53.927 56.100 -0.066 0.000 0.884 258 R CB 2.117 32.336 30.300 -0.135 0.000 1.173 258 R HN 0.413 nan 8.270 nan 0.000 0.464 259 P HA 0.136 nan 4.420 nan 0.000 0.272 259 P C -0.315 177.010 177.300 0.042 0.000 1.230 259 P CA -0.250 62.899 63.100 0.081 0.000 0.788 259 P CB 0.533 32.283 31.700 0.084 0.000 0.949 260 F N 0.104 120.116 119.950 0.104 0.000 2.410 260 F HA 0.365 4.892 4.527 0.001 0.000 0.334 260 F C 1.811 177.648 175.800 0.062 0.000 1.134 260 F CA 0.636 58.694 58.000 0.096 0.000 1.227 260 F CB 0.145 39.207 39.000 0.103 0.000 1.194 260 F HN 0.285 nan 8.300 nan 0.000 0.571 261 G N 2.415 111.358 108.800 0.237 0.000 2.527 261 G HA2 0.318 4.279 3.960 0.002 0.000 0.248 261 G HA3 0.318 4.279 3.960 0.002 0.000 0.248 261 G C -0.319 174.668 174.900 0.146 0.000 1.231 261 G CA -0.845 44.342 45.100 0.144 0.000 0.838 261 G HN 0.519 nan 8.290 nan 0.000 0.570 262 M N 1.537 121.190 119.600 0.087 0.000 2.249 262 M HA 0.133 4.614 4.480 0.002 0.000 0.340 262 M C -1.823 174.491 176.300 0.024 0.000 1.166 262 M CA -0.937 54.397 55.300 0.057 0.000 1.115 262 M CB 0.231 32.854 32.600 0.038 0.000 1.606 262 M HN 0.258 nan 8.290 nan 0.000 0.448 263 P HA 0.243 nan 4.420 nan 0.000 0.282 263 P C -1.144 176.166 177.300 0.016 0.000 1.262 263 P CA -0.196 62.904 63.100 -0.001 0.000 0.773 263 P CB 0.442 32.108 31.700 -0.058 0.000 0.879 264 R N 4.990 125.523 120.500 0.056 0.000 2.267 264 R HA 0.244 4.585 4.340 0.002 0.000 0.319 264 R C -2.094 174.218 176.300 0.021 0.000 1.067 264 R CA -1.627 54.512 56.100 0.064 0.000 0.936 264 R CB 0.032 30.409 30.300 0.128 0.000 1.006 264 R HN 0.411 nan 8.270 nan 0.000 0.452 265 P HA -0.002 nan 4.420 nan 0.000 0.271 265 P C -0.293 177.119 177.300 0.186 0.000 1.226 265 P CA -0.064 63.020 63.100 -0.027 0.000 0.765 265 P CB 1.067 32.571 31.700 -0.326 0.000 0.835 266 V N 1.974 122.015 119.914 0.211 0.000 3.046 266 V HA 0.770 4.891 4.120 0.002 0.000 0.316 266 V C -0.001 176.256 176.094 0.270 0.000 1.104 266 V CA -1.288 61.135 62.300 0.206 0.000 1.006 266 V CB 2.205 34.110 31.823 0.137 0.000 1.058 266 V HN 0.626 nan 8.190 nan 0.000 0.440 267 R N 1.210 121.789 120.500 0.131 0.000 2.758 267 R HA 0.740 5.081 4.340 0.002 0.000 0.265 267 R C -0.705 175.665 176.300 0.118 0.000 1.016 267 R CA -0.682 55.511 56.100 0.155 0.000 1.040 267 R CB 1.737 32.066 30.300 0.049 0.000 1.152 267 R HN 0.915 nan 8.270 nan 0.000 0.503 268 E N 1.269 121.499 120.200 0.050 0.000 2.158 268 E HA 0.343 4.694 4.350 0.002 0.000 0.271 268 E C -1.003 175.456 176.600 -0.235 0.000 0.911 268 E CA -1.071 55.240 56.400 -0.148 0.000 0.767 268 E CB 2.022 31.623 29.700 -0.166 0.000 1.120 268 E HN 0.246 nan 8.360 nan 0.000 0.405 269 V N 4.148 123.800 119.914 -0.437 0.000 2.432 269 V HA 0.388 4.509 4.120 0.002 0.000 0.275 269 V C 0.113 175.923 176.094 -0.473 0.000 1.043 269 V CA -0.369 61.621 62.300 -0.517 0.000 0.925 269 V CB 0.742 31.996 31.823 -0.949 0.000 0.985 269 V HN 0.675 nan 8.190 nan 0.000 0.466 270 R N 3.628 123.951 120.500 -0.295 0.000 2.808 270 R HA 0.663 5.004 4.340 0.002 0.000 0.272 270 R C -1.609 174.601 176.300 -0.150 0.000 0.995 270 R CA -1.089 54.882 56.100 -0.215 0.000 0.917 270 R CB 2.262 32.467 30.300 -0.159 0.000 1.217 270 R HN 0.490 nan 8.270 nan 0.000 0.471 271 L N 1.398 122.552 121.223 -0.116 0.000 2.287 271 L HA 0.638 4.979 4.340 0.002 0.000 0.287 271 L C -0.952 175.865 176.870 -0.088 0.000 1.022 271 L CA -0.080 54.709 54.840 -0.086 0.000 0.814 271 L CB 1.489 43.510 42.059 -0.062 0.000 1.217 271 L HN 0.817 nan 8.230 nan 0.000 0.420 272 A N 5.319 128.083 122.820 -0.092 0.000 2.330 272 A HA 0.847 5.168 4.320 0.002 0.000 0.327 272 A C -0.948 176.561 177.584 -0.125 0.000 1.155 272 A CA -0.175 51.809 52.037 -0.089 0.000 0.803 272 A CB 1.353 20.311 19.000 -0.070 0.000 1.208 272 A HN 1.042 nan 8.150 nan 0.000 0.477 273 V N -0.290 119.552 119.914 -0.120 0.000 3.159 273 V HA 0.631 4.752 4.120 0.002 0.000 0.308 273 V C -0.242 175.807 176.094 -0.074 0.000 1.190 273 V CA -1.425 60.770 62.300 -0.175 0.000 1.037 273 V CB 1.436 33.093 31.823 -0.276 0.000 1.060 273 V HN 0.939 nan 8.190 nan 0.000 0.437 274 R N 1.028 121.503 120.500 -0.042 0.000 2.585 274 R HA 0.115 4.456 4.340 0.002 0.000 0.275 274 R C 1.206 177.541 176.300 0.058 0.000 1.018 274 R CA 0.185 56.302 56.100 0.028 0.000 1.072 274 R CB 0.419 30.763 30.300 0.073 0.000 0.953 274 R HN 0.829 nan 8.270 nan 0.000 0.419 275 Q N 1.309 121.134 119.800 0.041 0.000 2.234 275 Q HA -0.202 4.139 4.340 0.002 0.000 0.206 275 Q C 0.695 176.732 176.000 0.061 0.000 0.980 275 Q CA 1.834 57.662 55.803 0.042 0.000 0.869 275 Q CB 0.044 28.797 28.738 0.025 0.000 0.912 275 Q HN 0.643 nan 8.270 nan 0.000 0.436 276 D N -1.719 118.722 120.400 0.069 0.000 2.340 276 D HA -0.103 4.538 4.640 0.002 0.000 0.217 276 D C -0.072 176.281 176.300 0.087 0.000 1.081 276 D CA -0.466 53.569 54.000 0.059 0.000 0.842 276 D CB -0.513 40.309 40.800 0.036 0.000 0.934 276 D HN 0.056 nan 8.370 nan 0.000 0.511 277 Y N 2.234 122.526 120.300 -0.013 0.000 2.969 277 Y HA -0.068 4.482 4.550 0.002 0.000 0.339 277 Y C 1.600 177.490 175.900 -0.016 0.000 1.272 277 Y CA 0.369 58.460 58.100 -0.016 0.000 1.577 277 Y CB 0.701 39.151 38.460 -0.017 0.000 1.234 277 Y HN 0.059 nan 8.280 nan 0.000 0.590 278 S N 3.719 119.107 115.700 -0.519 0.000 2.486 278 S HA 0.149 4.620 4.470 0.002 0.000 0.220 278 S C 0.642 174.971 174.600 -0.452 0.000 1.011 278 S CA -0.115 57.862 58.200 -0.373 0.000 0.921 278 S CB 0.156 63.204 63.200 -0.254 0.000 0.785 278 S HN 0.587 nan 8.310 nan 0.000 0.517 279 R N 2.903 122.893 120.500 -0.851 0.000 3.235 279 R HA 0.336 4.677 4.340 0.002 0.000 0.232 279 R C 1.584 177.754 176.300 -0.217 0.000 1.475 279 R CA -0.379 55.431 56.100 -0.483 0.000 1.405 279 R CB 0.104 30.154 30.300 -0.417 0.000 1.266 279 R HN 0.371 nan 8.270 nan 0.000 0.650 280 R N 1.780 122.213 120.500 -0.111 0.000 2.070 280 R HA -0.127 4.214 4.340 0.002 0.000 0.233 280 R C 0.739 177.054 176.300 0.025 0.000 1.137 280 R CA 1.317 57.419 56.100 0.003 0.000 0.945 280 R CB -0.345 29.950 30.300 -0.009 0.000 0.845 280 R HN 0.299 nan 8.270 nan 0.000 0.430 281 K N 0.753 121.151 120.400 -0.005 0.000 2.063 281 K HA -0.113 4.208 4.320 0.002 0.000 0.208 281 K C 2.217 178.827 176.600 0.017 0.000 1.048 281 K CA 1.290 57.579 56.287 0.003 0.000 0.928 281 K CB -0.338 32.155 32.500 -0.012 0.000 0.713 281 K HN 0.023 nan 8.250 nan 0.000 0.442 282 L N 1.644 122.880 121.223 0.021 0.000 2.083 282 L HA -0.153 4.188 4.340 0.002 0.000 0.209 282 L C 2.416 179.329 176.870 0.071 0.000 1.083 282 L CA 1.560 56.420 54.840 0.034 0.000 0.752 282 L CB -0.381 41.702 42.059 0.041 0.000 0.899 282 L HN 0.053 nan 8.230 nan 0.000 0.433 283 R N -0.382 120.201 120.500 0.138 0.000 2.073 283 R HA -0.238 4.103 4.340 0.002 0.000 0.234 283 R C 2.336 178.670 176.300 0.058 0.000 1.134 283 R CA 1.909 58.083 56.100 0.123 0.000 0.952 283 R CB -0.369 30.048 30.300 0.196 0.000 0.850 283 R HN 0.630 nan 8.270 nan 0.000 0.433 284 E N 0.103 120.332 120.200 0.049 0.000 2.110 284 E HA -0.278 4.072 4.350 0.002 0.000 0.193 284 E C 2.034 178.652 176.600 0.030 0.000 0.988 284 E CA 1.344 57.762 56.400 0.030 0.000 0.804 284 E CB -0.011 29.702 29.700 0.022 0.000 0.745 284 E HN 0.479 nan 8.360 nan 0.000 0.458 285 Q N -0.086 119.733 119.800 0.031 0.000 2.079 285 Q HA -0.146 4.195 4.340 0.002 0.000 0.200 285 Q C 2.201 178.236 176.000 0.058 0.000 0.974 285 Q CA 1.003 56.828 55.803 0.035 0.000 0.840 285 Q CB 0.054 28.803 28.738 0.020 0.000 0.898 285 Q HN 0.332 nan 8.270 nan 0.000 0.430 286 L N 0.635 121.888 121.223 0.050 0.000 2.141 286 L HA -0.130 4.211 4.340 0.002 0.000 0.209 286 L C 2.246 179.182 176.870 0.111 0.000 1.094 286 L CA 1.282 56.177 54.840 0.091 0.000 0.763 286 L CB -0.760 41.322 42.059 0.037 0.000 0.908 286 L HN 0.410 nan 8.230 nan 0.000 0.437 287 I N -0.518 120.087 120.570 0.058 0.000 2.202 287 I HA -0.209 3.962 4.170 0.002 0.000 0.242 287 I C 2.581 178.719 176.117 0.034 0.000 1.091 287 I CA 1.374 62.694 61.300 0.034 0.000 1.368 287 I CB -0.682 37.319 38.000 0.002 0.000 1.058 287 I HN 0.249 nan 8.210 nan 0.000 0.410 288 G N 0.995 109.816 108.800 0.035 0.000 2.421 288 G HA2 -0.181 3.780 3.960 0.002 0.000 0.216 288 G HA3 -0.181 3.780 3.960 0.002 0.000 0.216 288 G C 1.701 176.643 174.900 0.070 0.000 1.171 288 G CA 0.499 45.617 45.100 0.030 0.000 0.775 288 G HN 0.241 nan 8.290 nan 0.000 0.543 289 L N -0.125 121.169 121.223 0.119 0.000 2.017 289 L HA -0.011 4.330 4.340 0.002 0.000 0.208 289 L C 2.919 179.888 176.870 0.165 0.000 1.073 289 L CA 0.666 55.608 54.840 0.170 0.000 0.745 289 L CB -0.503 41.726 42.059 0.283 0.000 0.894 289 L HN 0.175 nan 8.230 nan 0.000 0.432 290 L N -0.594 120.746 121.223 0.195 0.000 2.131 290 L HA -0.178 4.163 4.340 0.002 0.000 0.210 290 L C 2.703 179.677 176.870 0.173 0.000 1.092 290 L CA 1.159 56.103 54.840 0.173 0.000 0.759 290 L CB -0.437 41.740 42.059 0.196 0.000 0.903 290 L HN 0.191 nan 8.230 nan 0.000 0.435 291 R N -0.378 120.206 120.500 0.141 0.000 2.193 291 R HA -0.065 4.276 4.340 0.002 0.000 0.213 291 R C 2.388 178.854 176.300 0.276 0.000 1.055 291 R CA 1.228 57.431 56.100 0.171 0.000 0.995 291 R CB -0.174 30.038 30.300 -0.148 0.000 0.893 291 R HN 0.406 nan 8.270 nan 0.000 0.459 292 S N -0.343 115.447 115.700 0.150 0.000 2.603 292 S HA 0.111 4.581 4.470 0.002 0.000 0.220 292 S C 1.760 176.400 174.600 0.066 0.000 0.967 292 S CA 0.432 58.706 58.200 0.123 0.000 0.920 292 S CB 0.565 63.817 63.200 0.086 0.000 0.773 292 S HN 0.277 nan 8.310 nan 0.000 0.529 293 A N 1.108 123.958 122.820 0.049 0.000 2.178 293 A HA 0.516 4.837 4.320 0.002 0.000 0.211 293 A C 0.950 178.484 177.584 -0.083 0.000 1.157 293 A CA 0.522 52.541 52.037 -0.030 0.000 0.780 293 A CB -0.322 18.643 19.000 -0.057 0.000 0.828 293 A HN 1.001 nan 8.150 nan 0.000 0.476 294 V N -4.511 115.351 119.914 -0.086 0.000 2.914 294 V HA 0.651 4.772 4.120 0.002 0.000 0.314 294 V C -3.277 172.692 176.094 -0.208 0.000 1.084 294 V CA -3.039 59.127 62.300 -0.224 0.000 0.963 294 V CB 1.349 32.865 31.823 -0.512 0.000 1.025 294 V HN 0.011 nan 8.190 nan 0.000 0.432 295 P HA 0.082 nan 4.420 nan 0.000 0.263 295 P C 1.053 178.114 177.300 -0.399 0.000 1.175 295 P CA 0.811 63.777 63.100 -0.224 0.000 0.761 295 P CB 0.698 32.292 31.700 -0.176 0.000 0.794 296 S N 1.012 116.489 115.700 -0.373 0.000 2.474 296 S HA -0.155 4.316 4.470 0.002 0.000 0.235 296 S C 1.181 175.539 174.600 -0.403 0.000 0.997 296 S CA 1.057 58.901 58.200 -0.593 0.000 0.949 296 S CB -0.610 62.519 63.200 -0.119 0.000 0.766 296 S HN 0.369 nan 8.310 nan 0.000 0.517 297 D N 1.528 121.797 120.400 -0.219 0.000 2.312 297 D HA 0.068 4.709 4.640 0.002 0.000 0.211 297 D C 1.556 177.823 176.300 -0.055 0.000 0.964 297 D CA 0.852 54.796 54.000 -0.093 0.000 0.877 297 D CB -0.224 40.539 40.800 -0.062 0.000 0.924 297 D HN 0.529 nan 8.370 nan 0.000 0.515 298 M N -0.733 118.787 119.600 -0.133 0.000 2.595 298 M HA 0.017 4.498 4.480 0.002 0.000 0.248 298 M C 1.375 177.806 176.300 0.218 0.000 1.119 298 M CA 0.457 55.770 55.300 0.021 0.000 1.079 298 M CB -0.108 32.442 32.600 -0.083 0.000 1.472 298 M HN 0.106 nan 8.290 nan 0.000 0.501 299 H N 0.200 119.371 119.070 0.169 0.000 2.462 299 H HA 0.066 4.623 4.556 0.001 0.000 0.292 299 H C 0.346 175.828 175.328 0.258 0.000 1.049 299 H CA 0.481 56.632 56.048 0.171 0.000 1.334 299 H CB 0.298 30.124 29.762 0.107 0.000 1.404 299 H HN 0.247 nan 8.280 nan 0.000 0.544 300 K N 0.729 121.359 120.400 0.383 0.000 2.295 300 K HA 0.305 4.626 4.320 0.002 0.000 0.239 300 K C -1.312 175.389 176.600 0.168 0.000 0.991 300 K CA -1.186 55.301 56.287 0.334 0.000 0.845 300 K CB 2.411 35.013 32.500 0.169 0.000 1.197 300 K HN -0.135 nan 8.250 nan 0.000 0.441 301 L N 2.970 124.079 121.223 -0.191 0.000 2.283 301 L HA 0.099 4.440 4.340 0.002 0.000 0.287 301 L C -0.292 176.473 176.870 -0.174 0.000 1.073 301 L CA 0.334 54.893 54.840 -0.469 0.000 0.822 301 L CB 0.358 41.965 42.059 -0.754 0.000 1.186 301 L HN 0.427 nan 8.230 nan 0.000 0.436 302 Q N 2.508 122.247 119.800 -0.101 0.000 2.318 302 Q HA 0.268 4.609 4.340 0.002 0.000 0.222 302 Q C -0.113 175.864 176.000 -0.038 0.000 1.003 302 Q CA -0.415 55.362 55.803 -0.042 0.000 0.936 302 Q CB 0.344 29.074 28.738 -0.013 0.000 1.204 302 Q HN 0.563 nan 8.270 nan 0.000 0.524 303 T N 0.690 115.234 114.554 -0.016 0.000 2.902 303 T HA 0.301 4.652 4.350 0.002 0.000 0.301 303 T C 1.036 175.738 174.700 0.003 0.000 1.012 303 T CA 1.007 63.103 62.100 -0.007 0.000 1.151 303 T CB 0.070 68.938 68.868 -0.000 0.000 0.946 303 T HN 0.801 nan 8.240 nan 0.000 0.542 304 G N 2.925 111.730 108.800 0.009 0.000 2.194 304 G HA2 -0.193 3.768 3.960 0.002 0.000 0.236 304 G HA3 -0.193 3.768 3.960 0.002 0.000 0.236 304 G C -0.014 174.906 174.900 0.032 0.000 0.987 304 G CA -0.323 44.790 45.100 0.022 0.000 0.635 304 G HN 0.673 nan 8.290 nan 0.000 0.520 305 Q N -0.305 119.504 119.800 0.016 0.000 2.245 305 Q HA 0.627 4.968 4.340 0.002 0.000 0.256 305 Q C -0.655 175.368 176.000 0.038 0.000 0.942 305 Q CA -0.682 55.130 55.803 0.015 0.000 0.896 305 Q CB 1.650 30.364 28.738 -0.040 0.000 1.272 305 Q HN 0.547 nan 8.270 nan 0.000 0.442 306 H N 1.154 120.192 119.070 -0.054 0.000 2.877 306 H HA 0.262 4.819 4.556 0.001 0.000 0.347 306 H C -1.553 173.765 175.328 -0.017 0.000 1.042 306 H CA -0.924 55.095 56.048 -0.048 0.000 1.276 306 H CB 0.925 30.663 29.762 -0.039 0.000 1.681 306 H HN 0.469 nan 8.280 nan 0.000 0.521 307 L N 4.798 125.747 121.223 -0.456 0.000 2.638 307 L HA 0.336 4.677 4.340 0.002 0.000 0.273 307 L C -0.000 176.756 176.870 -0.190 0.000 1.147 307 L CA 0.410 55.114 54.840 -0.227 0.000 0.941 307 L CB -0.987 40.979 42.059 -0.156 0.000 1.251 307 L HN 0.780 nan 8.230 nan 0.000 0.479 308 A N 6.221 129.091 122.820 0.084 0.000 2.511 308 A HA 0.338 4.659 4.320 0.002 0.000 0.242 308 A C 0.073 177.774 177.584 0.194 0.000 1.069 308 A CA 0.301 52.434 52.037 0.159 0.000 0.763 308 A CB -0.172 18.902 19.000 0.124 0.000 1.001 308 A HN 0.979 nan 8.150 nan 0.000 0.498 309 H N 0.000 119.106 119.070 0.060 0.000 2.539 309 H HA 0.000 4.557 4.556 0.001 0.000 0.296 309 H CA 0.000 56.068 56.048 0.034 0.000 1.023 309 H CB 0.000 29.778 29.762 0.027 0.000 1.292 309 H HN 0.000 nan 8.280 nan 0.000 0.496