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 1z6b_1_A DATA FIRST_RESID 84 DATA SEQUENCE DTSIDIEDIK KILPHRYPFL LVDKVIYMQP NKTIIGLKQV STNEPFFNGH DATA SEQUENCE FPQKQIMPGV LQIEALAQLA GILCLKSDXX XXNNLFLFAG VDGVRWKKPV DATA SEQUENCE LPGDTLTMQA NLISFKSSLG IAKLSGVGYV NGKVVINISE MTFALS 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 84 D HA 0.000 nan 4.640 nan 0.000 0.175 84 D C 0.000 176.304 176.300 0.007 0.000 2.045 84 D CA 0.000 54.011 54.000 0.018 0.000 0.868 84 D CB 0.000 40.804 40.800 0.007 0.000 0.688 85 T N -0.176 114.357 114.554 -0.034 0.000 8.547 85 T HA -0.256 4.094 4.350 0.000 0.000 0.354 85 T C 0.173 174.834 174.700 -0.065 0.000 1.814 85 T CA 2.006 64.052 62.100 -0.090 0.000 2.663 85 T CB -1.927 66.811 68.868 -0.216 0.000 2.776 85 T HN 0.679 nan 8.240 nan 0.000 1.256 86 S N 0.272 115.962 115.700 -0.017 0.000 2.603 86 S HA 0.680 5.150 4.470 0.000 0.000 0.268 86 S C -0.085 174.507 174.600 -0.012 0.000 1.317 86 S CA -0.684 57.515 58.200 -0.002 0.000 1.012 86 S CB 1.046 64.257 63.200 0.018 0.000 0.926 86 S HN 0.528 nan 8.310 nan 0.000 0.539 87 I N 1.992 122.558 120.570 -0.008 0.000 2.534 87 I HA 0.315 4.485 4.170 0.000 0.000 0.288 87 I C -0.825 175.293 176.117 0.001 0.000 1.077 87 I CA -0.933 60.362 61.300 -0.009 0.000 1.051 87 I CB 2.090 40.079 38.000 -0.018 0.000 1.234 87 I HN 0.789 nan 8.210 nan 0.000 0.425 88 D N 4.733 125.135 120.400 0.003 0.000 2.423 88 D HA 0.135 4.775 4.640 0.000 0.000 0.255 88 D C 0.897 177.204 176.300 0.011 0.000 1.174 88 D CA -0.529 53.476 54.000 0.008 0.000 1.008 88 D CB 1.242 42.047 40.800 0.008 0.000 1.101 88 D HN 0.433 nan 8.370 nan 0.000 0.516 89 I N -0.062 120.518 120.570 0.015 0.000 2.286 89 I HA -0.211 3.959 4.170 0.000 0.000 0.248 89 I C 1.755 177.885 176.117 0.023 0.000 1.115 89 I CA 1.515 62.828 61.300 0.021 0.000 1.392 89 I CB -0.451 37.563 38.000 0.025 0.000 1.065 89 I HN 0.328 nan 8.210 nan 0.000 0.418 90 E N 0.261 120.472 120.200 0.018 0.000 2.106 90 E HA -0.181 4.169 4.350 0.000 0.000 0.192 90 E C 1.761 178.371 176.600 0.017 0.000 0.984 90 E CA 1.220 57.631 56.400 0.018 0.000 0.806 90 E CB -0.445 29.263 29.700 0.013 0.000 0.750 90 E HN 0.558 nan 8.360 nan 0.000 0.458 91 D N 0.478 120.885 120.400 0.012 0.000 2.213 91 D HA 0.023 4.663 4.640 0.000 0.000 0.205 91 D C 2.164 178.470 176.300 0.011 0.000 0.961 91 D CA 0.235 54.240 54.000 0.009 0.000 0.853 91 D CB -0.065 40.736 40.800 0.001 0.000 0.967 91 D HN 0.159 nan 8.370 nan 0.000 0.496 92 I N 1.071 121.649 120.570 0.013 0.000 2.208 92 I HA -0.276 3.895 4.170 0.000 0.000 0.245 92 I C 2.182 178.322 176.117 0.038 0.000 1.097 92 I CA 1.232 62.543 61.300 0.018 0.000 1.363 92 I CB -0.069 37.942 38.000 0.017 0.000 1.051 92 I HN -0.090 nan 8.210 nan 0.000 0.413 93 K N 0.665 121.091 120.400 0.042 0.000 2.209 93 K HA -0.152 4.168 4.320 0.000 0.000 0.204 93 K C 1.948 178.577 176.600 0.049 0.000 1.048 93 K CA 1.080 57.401 56.287 0.056 0.000 0.940 93 K CB -0.019 32.511 32.500 0.051 0.000 0.729 93 K HN 0.300 nan 8.250 nan 0.000 0.451 94 K N 0.197 120.618 120.400 0.034 0.000 2.296 94 K HA 0.015 4.335 4.320 0.000 0.000 0.200 94 K C 1.783 178.400 176.600 0.028 0.000 1.048 94 K CA 0.731 57.034 56.287 0.027 0.000 0.966 94 K CB 0.172 32.682 32.500 0.016 0.000 0.754 94 K HN 0.114 nan 8.250 nan 0.000 0.466 95 I N 0.540 121.128 120.570 0.030 0.000 2.385 95 I HA -0.060 4.110 4.170 0.000 0.000 0.244 95 I C 0.806 176.961 176.117 0.063 0.000 1.089 95 I CA 0.358 61.674 61.300 0.026 0.000 1.410 95 I CB 0.226 38.227 38.000 0.001 0.000 1.117 95 I HN -0.040 nan 8.210 nan 0.000 0.429 96 L N 2.150 123.435 121.223 0.104 0.000 2.343 96 L HA 0.238 4.578 4.340 0.000 0.000 0.275 96 L C -1.472 175.502 176.870 0.173 0.000 1.056 96 L CA -1.476 53.491 54.840 0.213 0.000 0.804 96 L CB 0.918 43.161 42.059 0.306 0.000 1.203 96 L HN -0.093 nan 8.230 nan 0.000 0.440 97 P HA -0.042 nan 4.420 nan 0.000 0.231 97 P C 0.024 177.317 177.300 -0.013 0.000 1.168 97 P CA 0.596 63.699 63.100 0.005 0.000 0.779 97 P CB 0.098 31.742 31.700 -0.092 0.000 0.844 98 H N 0.508 119.614 119.070 0.059 0.000 2.815 98 H HA 0.342 4.898 4.556 0.000 0.000 0.350 98 H C 1.029 176.408 175.328 0.086 0.000 1.080 98 H CA 0.574 56.666 56.048 0.074 0.000 1.433 98 H CB 0.383 30.198 29.762 0.088 0.000 1.432 98 H HN -0.096 nan 8.280 nan 0.000 0.592 99 R N 0.868 121.500 120.500 0.219 0.000 2.831 99 R HA 0.165 4.505 4.340 0.000 0.000 0.266 99 R C -1.085 175.351 176.300 0.225 0.000 1.051 99 R CA -1.294 54.919 56.100 0.188 0.000 0.943 99 R CB 0.757 31.140 30.300 0.138 0.000 1.228 99 R HN 0.640 nan 8.270 nan 0.000 0.467 100 Y N 3.901 124.261 120.300 0.099 0.000 2.810 100 Y HA 0.046 4.596 4.550 0.000 0.000 0.332 100 Y C -1.232 174.738 175.900 0.117 0.000 1.243 100 Y CA -0.270 57.889 58.100 0.099 0.000 1.537 100 Y CB 0.566 39.065 38.460 0.064 0.000 1.265 100 Y HN 0.275 nan 8.280 nan 0.000 0.572 101 P HA 0.187 nan 4.420 nan 0.000 0.253 101 P C -0.799 176.463 177.300 -0.063 0.000 1.863 101 P CA 0.209 62.886 63.100 -0.705 0.000 1.145 101 P CB -0.257 30.878 31.700 -0.941 0.000 1.666 102 F N 0.608 120.507 119.950 -0.085 0.000 2.811 102 F HA 0.314 4.841 4.527 0.000 0.000 0.342 102 F C -0.280 175.551 175.800 0.051 0.000 1.203 102 F CA -0.538 57.456 58.000 -0.011 0.000 1.173 102 F CB 0.771 39.775 39.000 0.006 0.000 1.094 102 F HN -0.144 nan 8.300 nan 0.000 0.510 103 L N 1.755 123.024 121.223 0.077 0.000 2.280 103 L HA 0.507 4.847 4.340 0.000 0.000 0.287 103 L C -0.659 176.186 176.870 -0.042 0.000 1.023 103 L CA 0.149 55.010 54.840 0.035 0.000 0.819 103 L CB 0.906 43.036 42.059 0.118 0.000 1.212 103 L HN 0.201 nan 8.230 nan 0.000 0.420 104 L N 6.056 127.208 121.223 -0.118 0.000 3.289 104 L HA 0.388 4.728 4.340 0.000 0.000 0.291 104 L C -0.830 175.998 176.870 -0.069 0.000 1.279 104 L CA -0.185 54.587 54.840 -0.113 0.000 1.025 104 L CB 0.820 42.747 42.059 -0.220 0.000 1.413 104 L HN 0.329 nan 8.230 nan 0.000 0.593 105 V N -0.544 119.342 119.914 -0.047 0.000 2.407 105 V HA 0.259 4.379 4.120 0.000 0.000 0.291 105 V C 0.060 176.156 176.094 0.003 0.000 1.018 105 V CA -0.446 61.840 62.300 -0.023 0.000 0.842 105 V CB 1.894 33.696 31.823 -0.035 0.000 0.996 105 V HN 0.115 nan 8.190 nan 0.000 0.426 106 D N 2.684 123.094 120.400 0.017 0.000 2.301 106 D HA 0.116 4.756 4.640 0.000 0.000 0.206 106 D C 0.664 176.977 176.300 0.022 0.000 0.979 106 D CA 0.840 54.855 54.000 0.026 0.000 0.874 106 D CB 0.820 41.641 40.800 0.035 0.000 0.968 106 D HN 0.469 nan 8.370 nan 0.000 0.510 107 K N 0.310 120.722 120.400 0.020 0.000 2.569 107 K HA 0.277 4.597 4.320 0.000 0.000 0.259 107 K C -1.772 174.840 176.600 0.019 0.000 0.932 107 K CA -0.432 55.866 56.287 0.019 0.000 0.833 107 K CB 2.504 35.018 32.500 0.024 0.000 1.340 107 K HN -0.320 nan 8.250 nan 0.000 0.429 108 V N 6.104 126.026 119.914 0.014 0.000 2.383 108 V HA 0.219 4.339 4.120 0.000 0.000 0.275 108 V C 1.179 177.291 176.094 0.030 0.000 1.036 108 V CA -0.339 61.970 62.300 0.016 0.000 0.889 108 V CB 0.947 32.765 31.823 -0.008 0.000 0.985 108 V HN 0.789 nan 8.190 nan 0.000 0.459 109 I N 2.658 123.264 120.570 0.059 0.000 3.265 109 I HA 0.376 4.546 4.170 0.000 0.000 0.282 109 I C 0.285 176.489 176.117 0.145 0.000 1.207 109 I CA 0.616 61.963 61.300 0.080 0.000 1.449 109 I CB 0.310 38.352 38.000 0.071 0.000 1.121 109 I HN 0.518 nan 8.210 nan 0.000 0.442 110 Y N 1.454 121.750 120.300 -0.006 0.000 2.519 110 Y HA 0.685 5.235 4.550 0.000 0.000 0.336 110 Y C -1.478 174.416 175.900 -0.010 0.000 1.089 110 Y CA -1.340 56.755 58.100 -0.008 0.000 1.025 110 Y CB 1.681 40.136 38.460 -0.008 0.000 1.318 110 Y HN 0.077 nan 8.280 nan 0.000 0.452 111 M N 5.761 124.901 119.600 -0.766 0.000 2.365 111 M HA 0.359 4.839 4.480 0.000 0.000 0.287 111 M C -2.283 173.597 176.300 -0.701 0.000 1.154 111 M CA -0.408 54.566 55.300 -0.545 0.000 0.941 111 M CB 2.232 34.680 32.600 -0.253 0.000 1.704 111 M HN 0.784 nan 8.290 nan 0.000 0.479 112 Q N 5.536 125.097 119.800 -0.398 0.000 2.394 112 Q HA 0.462 4.802 4.340 0.000 0.000 0.261 112 Q C -2.590 173.357 176.000 -0.088 0.000 1.023 112 Q CA -1.683 53.994 55.803 -0.210 0.000 0.720 112 Q CB 2.080 30.792 28.738 -0.043 0.000 1.241 112 Q HN 0.371 nan 8.270 nan 0.000 0.483 113 P HA -0.066 nan 4.420 nan 0.000 0.263 113 P C -0.542 176.754 177.300 -0.007 0.000 1.175 113 P CA 0.913 63.987 63.100 -0.043 0.000 0.761 113 P CB 0.314 31.993 31.700 -0.036 0.000 0.794 114 N N -0.773 117.935 118.700 0.013 0.000 2.863 114 N HA -0.258 4.482 4.740 0.000 0.000 0.245 114 N C 0.654 176.185 175.510 0.034 0.000 1.001 114 N CA 1.694 54.769 53.050 0.042 0.000 0.901 114 N CB -0.989 37.529 38.487 0.050 0.000 1.124 114 N HN 0.398 nan 8.380 nan 0.000 0.582 115 K N -1.454 118.960 120.400 0.022 0.000 2.550 115 K HA 0.401 4.721 4.320 0.000 0.000 0.225 115 K C 0.126 176.752 176.600 0.043 0.000 1.361 115 K CA 1.163 57.473 56.287 0.039 0.000 0.801 115 K CB 0.832 33.366 32.500 0.056 0.000 1.698 115 K HN 0.098 nan 8.250 nan 0.000 0.411 116 T N -0.666 113.923 114.554 0.058 0.000 2.769 116 T HA 0.590 4.940 4.350 0.000 0.000 0.306 116 T C -1.878 172.872 174.700 0.083 0.000 1.400 116 T CA -0.621 61.530 62.100 0.085 0.000 1.007 116 T CB 0.787 69.737 68.868 0.137 0.000 1.392 116 T HN 0.180 nan 8.240 nan 0.000 0.500 117 I N 2.255 122.884 120.570 0.097 0.000 2.752 117 I HA 0.659 4.829 4.170 0.000 0.000 0.295 117 I C -1.845 174.352 176.117 0.132 0.000 1.219 117 I CA -1.173 60.177 61.300 0.084 0.000 1.030 117 I CB 1.736 39.732 38.000 -0.007 0.000 1.259 117 I HN 0.682 nan 8.210 nan 0.000 0.423 118 I N 6.060 126.729 120.570 0.165 0.000 2.533 118 I HA 0.704 4.874 4.170 0.000 0.000 0.290 118 I C 0.028 176.203 176.117 0.097 0.000 1.056 118 I CA -0.314 61.068 61.300 0.136 0.000 1.057 118 I CB 1.921 40.009 38.000 0.146 0.000 1.240 118 I HN 0.684 nan 8.210 nan 0.000 0.423 119 G N 5.182 114.026 108.800 0.072 0.000 2.870 119 G HA2 0.852 4.812 3.960 0.000 0.000 0.299 119 G HA3 0.852 4.812 3.960 0.000 0.000 0.299 119 G C -1.610 173.323 174.900 0.056 0.000 1.324 119 G CA -0.585 44.547 45.100 0.052 0.000 0.808 119 G HN 0.535 nan 8.290 nan 0.000 0.535 120 L N -2.900 118.350 121.223 0.045 0.000 2.479 120 L HA 0.881 5.221 4.340 0.000 0.000 0.255 120 L C -0.928 175.966 176.870 0.040 0.000 1.026 120 L CA -1.119 53.751 54.840 0.050 0.000 0.842 120 L CB 2.377 44.467 42.059 0.051 0.000 1.444 120 L HN 0.508 nan 8.230 nan 0.000 0.409 121 K N 1.754 122.182 120.400 0.048 0.000 2.426 121 K HA 0.434 4.754 4.320 0.000 0.000 0.254 121 K C -1.361 175.279 176.600 0.066 0.000 0.936 121 K CA -0.444 55.871 56.287 0.047 0.000 0.801 121 K CB 1.797 34.317 32.500 0.033 0.000 1.139 121 K HN 0.792 nan 8.250 nan 0.000 0.424 122 Q N 2.390 122.231 119.800 0.069 0.000 2.267 122 Q HA 0.266 4.606 4.340 0.000 0.000 0.255 122 Q C -0.471 175.595 176.000 0.110 0.000 0.923 122 Q CA -0.491 55.359 55.803 0.078 0.000 0.925 122 Q CB 1.757 30.531 28.738 0.061 0.000 1.195 122 Q HN 0.326 nan 8.270 nan 0.000 0.417 123 V N 2.051 122.045 119.914 0.133 0.000 2.328 123 V HA 0.342 4.462 4.120 0.000 0.000 0.278 123 V C 0.174 176.382 176.094 0.189 0.000 1.021 123 V CA -0.405 62.025 62.300 0.217 0.000 0.838 123 V CB 1.362 33.337 31.823 0.254 0.000 0.999 123 V HN 0.654 nan 8.190 nan 0.000 0.447 124 S N 2.713 118.542 115.700 0.215 0.000 2.532 124 S HA 0.334 4.804 4.470 0.000 0.000 0.301 124 S C 1.209 175.855 174.600 0.076 0.000 1.083 124 S CA 0.057 58.318 58.200 0.101 0.000 1.025 124 S CB 1.999 65.239 63.200 0.068 0.000 1.056 124 S HN 0.853 nan 8.310 nan 0.000 0.494 125 T N 2.576 117.065 114.554 -0.109 0.000 2.849 125 T HA -0.106 4.244 4.350 0.000 0.000 0.270 125 T C 1.094 175.782 174.700 -0.020 0.000 1.066 125 T CA 1.593 63.569 62.100 -0.207 0.000 1.130 125 T CB -0.583 68.158 68.868 -0.212 0.000 0.864 125 T HN 0.556 nan 8.240 nan 0.000 0.481 126 N N 1.754 120.457 118.700 0.004 0.000 2.509 126 N HA 0.082 4.822 4.740 0.000 0.000 0.239 126 N C -0.688 174.825 175.510 0.006 0.000 1.215 126 N CA 0.053 53.108 53.050 0.008 0.000 0.882 126 N CB 0.036 38.525 38.487 0.004 0.000 1.189 126 N HN 0.560 nan 8.380 nan 0.000 0.490 127 E N -0.293 119.885 120.200 -0.036 0.000 2.183 127 E HA 0.202 4.552 4.350 0.000 0.000 0.271 127 E C -1.635 174.746 176.600 -0.366 0.000 0.919 127 E CA -2.042 54.213 56.400 -0.241 0.000 0.781 127 E CB 1.656 31.017 29.700 -0.565 0.000 1.140 127 E HN 0.162 nan 8.360 nan 0.000 0.402 128 P HA -0.179 nan 4.420 nan 0.000 0.218 128 P C 1.108 178.325 177.300 -0.137 0.000 1.148 128 P CA 1.290 64.327 63.100 -0.105 0.000 0.822 128 P CB -0.063 31.623 31.700 -0.023 0.000 0.784 129 F N -3.036 116.845 119.950 -0.116 0.000 2.407 129 F HA 0.097 4.625 4.527 0.000 0.000 0.299 129 F C 1.852 177.568 175.800 -0.141 0.000 1.097 129 F CA 0.175 58.065 58.000 -0.182 0.000 1.422 129 F CB -1.901 36.904 39.000 -0.325 0.000 1.067 129 F HN -0.299 nan 8.300 nan 0.000 0.539 130 F N 1.516 121.311 119.950 -0.258 0.000 2.293 130 F HA -0.076 4.452 4.527 0.000 0.000 0.300 130 F C 2.024 177.820 175.800 -0.007 0.000 1.086 130 F CA 0.869 58.822 58.000 -0.078 0.000 1.375 130 F CB -0.985 37.901 39.000 -0.190 0.000 1.045 130 F HN 0.024 nan 8.300 nan 0.000 0.516 131 N N -0.183 118.604 118.700 0.145 0.000 2.244 131 N HA -0.081 4.659 4.740 0.000 0.000 0.183 131 N C 2.123 177.699 175.510 0.111 0.000 1.016 131 N CA 1.252 54.368 53.050 0.109 0.000 0.866 131 N CB -0.652 37.877 38.487 0.070 0.000 0.980 131 N HN 0.283 nan 8.380 nan 0.000 0.430 132 G N -2.337 106.527 108.800 0.108 0.000 2.939 132 G HA2 -0.089 3.871 3.960 0.000 0.000 0.210 132 G HA3 -0.089 3.871 3.960 0.000 0.000 0.210 132 G C 0.207 175.134 174.900 0.044 0.000 1.160 132 G CA 0.125 45.281 45.100 0.094 0.000 0.770 132 G HN 0.337 nan 8.290 nan 0.000 0.543 133 H N -0.747 118.228 119.070 -0.159 0.000 2.562 133 H HA 0.393 4.949 4.556 0.000 0.000 0.230 133 H C -1.607 173.435 175.328 -0.477 0.000 1.415 133 H CA -0.563 55.054 56.048 -0.719 0.000 1.454 133 H CB -0.248 29.147 29.762 -0.612 0.000 1.716 133 H HN 0.017 nan 8.280 nan 0.000 0.538 134 F N 1.173 121.204 119.950 0.134 0.000 2.603 134 F HA 0.345 4.872 4.527 -0.000 0.000 0.317 134 F C -1.437 174.400 175.800 0.061 0.000 1.066 134 F CA -2.345 55.672 58.000 0.027 0.000 0.941 134 F CB 1.199 40.147 39.000 -0.087 0.000 1.291 134 F HN 0.108 nan 8.300 nan 0.000 0.472 135 P HA -0.213 nan 4.420 nan 0.000 0.217 135 P C 0.812 178.177 177.300 0.108 0.000 1.158 135 P CA 2.042 65.223 63.100 0.134 0.000 0.887 135 P CB 0.154 31.916 31.700 0.105 0.000 0.792 136 Q N -1.771 118.094 119.800 0.109 0.000 2.424 136 Q HA 0.082 4.422 4.340 0.000 0.000 0.204 136 Q C 0.607 176.652 176.000 0.075 0.000 0.933 136 Q CA 0.465 56.306 55.803 0.064 0.000 0.929 136 Q CB 0.316 29.070 28.738 0.026 0.000 1.037 136 Q HN 0.172 nan 8.270 nan 0.000 0.511 137 K N 1.000 121.486 120.400 0.143 0.000 2.635 137 K HA 0.127 4.447 4.320 0.000 0.000 0.266 137 K C -1.465 175.272 176.600 0.229 0.000 1.033 137 K CA -0.115 56.260 56.287 0.147 0.000 0.919 137 K CB 1.209 33.787 32.500 0.129 0.000 1.289 137 K HN -0.055 nan 8.250 nan 0.000 0.463 138 Q N 4.455 124.332 119.800 0.128 0.000 2.307 138 Q HA 0.348 4.688 4.340 0.000 0.000 0.259 138 Q C -0.472 175.682 176.000 0.255 0.000 0.998 138 Q CA -0.011 55.885 55.803 0.155 0.000 0.923 138 Q CB 1.021 29.596 28.738 -0.272 0.000 1.196 138 Q HN 0.445 nan 8.270 nan 0.000 0.416 139 I N 2.589 123.477 120.570 0.529 0.000 2.548 139 I HA 0.216 4.386 4.170 0.000 0.000 0.287 139 I C -0.402 176.004 176.117 0.482 0.000 1.103 139 I CA -0.523 61.050 61.300 0.456 0.000 1.049 139 I CB 2.046 40.259 38.000 0.356 0.000 1.232 139 I HN 0.553 nan 8.210 nan 0.000 0.429 140 M N 8.285 128.108 119.600 0.373 0.000 2.269 140 M HA 0.253 4.733 4.480 0.000 0.000 0.350 140 M C -2.266 173.821 176.300 -0.355 0.000 1.429 140 M CA -0.891 54.364 55.300 -0.074 0.000 1.063 140 M CB 0.592 33.191 32.600 -0.002 0.000 1.841 140 M HN 0.146 nan 8.290 nan 0.000 0.455 141 P HA 0.026 nan 4.420 nan 0.000 0.265 141 P C 0.435 177.404 177.300 -0.552 0.000 1.193 141 P CA 0.249 62.806 63.100 -0.905 0.000 0.765 141 P CB 0.517 31.568 31.700 -1.081 0.000 0.823 142 G N 2.642 111.082 108.800 -0.600 0.000 2.442 142 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 142 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 142 G C 1.293 176.176 174.900 -0.028 0.000 1.141 142 G CA 1.091 45.775 45.100 -0.693 0.000 0.763 142 G HN 0.499 nan 8.290 nan 0.000 0.554 143 V N -1.135 118.695 119.914 -0.141 0.000 2.626 143 V HA 0.075 4.195 4.120 0.000 0.000 0.252 143 V C 2.555 178.631 176.094 -0.031 0.000 1.067 143 V CA 1.200 63.527 62.300 0.044 0.000 1.081 143 V CB -0.426 31.384 31.823 -0.020 0.000 0.686 143 V HN 0.329 nan 8.190 nan 0.000 0.468 144 L N -0.303 120.786 121.223 -0.222 0.000 2.240 144 L HA -0.046 4.294 4.340 0.000 0.000 0.211 144 L C 2.892 179.650 176.870 -0.186 0.000 1.106 144 L CA 1.247 55.894 54.840 -0.321 0.000 0.793 144 L CB -0.515 41.153 42.059 -0.653 0.000 0.927 144 L HN 0.376 nan 8.230 nan 0.000 0.446 145 Q N 0.153 119.913 119.800 -0.066 0.000 2.119 145 Q HA -0.140 4.200 4.340 0.000 0.000 0.201 145 Q C 2.276 178.337 176.000 0.102 0.000 0.972 145 Q CA 1.223 57.054 55.803 0.046 0.000 0.847 145 Q CB -0.017 28.818 28.738 0.162 0.000 0.903 145 Q HN 0.525 nan 8.270 nan 0.000 0.433 146 I N 0.737 121.409 120.570 0.169 0.000 2.226 146 I HA -0.258 3.912 4.170 0.000 0.000 0.245 146 I C 2.417 178.673 176.117 0.233 0.000 1.100 146 I CA 1.163 62.577 61.300 0.190 0.000 1.374 146 I CB -0.140 37.975 38.000 0.191 0.000 1.057 146 I HN 0.186 nan 8.210 nan 0.000 0.413 147 E N 1.495 121.786 120.200 0.151 0.000 2.106 147 E HA -0.181 4.169 4.350 0.000 0.000 0.192 147 E C 2.092 178.688 176.600 -0.007 0.000 0.984 147 E CA 1.609 58.081 56.400 0.120 0.000 0.806 147 E CB -0.132 29.554 29.700 -0.024 0.000 0.750 147 E HN 0.410 nan 8.360 nan 0.000 0.458 148 A N 0.403 123.191 122.820 -0.054 0.000 1.930 148 A HA -0.080 4.240 4.320 0.000 0.000 0.217 148 A C 2.304 179.879 177.584 -0.015 0.000 1.175 148 A CA 1.196 53.193 52.037 -0.067 0.000 0.627 148 A CB -0.688 18.274 19.000 -0.063 0.000 0.815 148 A HN 0.353 nan 8.150 nan 0.000 0.443 149 L N -0.812 120.433 121.223 0.037 0.000 2.083 149 L HA -0.200 4.140 4.340 0.000 0.000 0.209 149 L C 3.064 179.982 176.870 0.081 0.000 1.083 149 L CA 0.996 55.873 54.840 0.061 0.000 0.752 149 L CB -0.393 41.715 42.059 0.082 0.000 0.899 149 L HN 0.462 nan 8.230 nan 0.000 0.433 150 A N -0.771 122.124 122.820 0.125 0.000 1.898 150 A HA -0.233 4.087 4.320 0.000 0.000 0.216 150 A C 2.183 179.718 177.584 -0.081 0.000 1.181 150 A CA 1.403 53.493 52.037 0.090 0.000 0.620 150 A CB -0.354 18.673 19.000 0.046 0.000 0.819 150 A HN 0.453 nan 8.150 nan 0.000 0.442 151 Q N -1.165 118.592 119.800 -0.072 0.000 2.049 151 Q HA -0.091 4.249 4.340 0.000 0.000 0.198 151 Q C 2.102 178.039 176.000 -0.105 0.000 0.971 151 Q CA 1.290 57.037 55.803 -0.093 0.000 0.833 151 Q CB -0.292 28.283 28.738 -0.271 0.000 0.896 151 Q HN 0.559 nan 8.270 nan 0.000 0.434 152 L N 0.798 121.967 121.223 -0.090 0.000 2.013 152 L HA -0.231 4.109 4.340 0.000 0.000 0.212 152 L C 2.203 178.992 176.870 -0.134 0.000 1.073 152 L CA 2.103 56.893 54.840 -0.082 0.000 0.753 152 L CB -0.650 41.391 42.059 -0.031 0.000 0.890 152 L HN 0.170 nan 8.230 nan 0.000 0.432 153 A N -0.843 121.890 122.820 -0.145 0.000 1.933 153 A HA -0.113 4.207 4.320 0.000 0.000 0.218 153 A C 2.316 179.622 177.584 -0.464 0.000 1.175 153 A CA 1.608 53.522 52.037 -0.205 0.000 0.628 153 A CB -1.513 17.450 19.000 -0.061 0.000 0.814 153 A HN 0.536 nan 8.150 nan 0.000 0.444 154 G N -0.310 108.069 108.800 -0.702 0.000 2.443 154 G HA2 -0.095 3.865 3.960 0.000 0.000 0.219 154 G HA3 -0.095 3.865 3.960 0.000 0.000 0.219 154 G C 1.482 175.940 174.900 -0.737 0.000 1.131 154 G CA 0.923 45.245 45.100 -1.295 0.000 0.775 154 G HN 0.482 nan 8.290 nan 0.000 0.547 155 I N -0.002 120.334 120.570 -0.388 0.000 2.142 155 I HA -0.151 4.019 4.170 0.000 0.000 0.240 155 I C 2.579 178.564 176.117 -0.220 0.000 1.078 155 I CA 0.693 61.856 61.300 -0.228 0.000 1.343 155 I CB -0.237 37.682 38.000 -0.134 0.000 1.046 155 I HN 0.176 nan 8.210 nan 0.000 0.405 156 L N 0.590 121.680 121.223 -0.222 0.000 2.042 156 L HA -0.259 4.081 4.340 0.000 0.000 0.210 156 L C 2.538 179.278 176.870 -0.218 0.000 1.076 156 L CA 1.961 56.691 54.840 -0.183 0.000 0.749 156 L CB -0.644 41.324 42.059 -0.152 0.000 0.893 156 L HN 0.318 nan 8.230 nan 0.000 0.432 157 C N -0.945 118.128 119.300 -0.379 0.000 2.446 157 C HA -0.110 4.350 4.460 0.000 0.000 0.277 157 C C 2.722 177.606 174.990 -0.176 0.000 1.275 157 C CA 0.735 59.455 59.018 -0.497 0.000 1.727 157 C CB -1.031 26.151 27.740 -0.930 0.000 2.010 157 C HN 0.571 nan 8.230 nan 0.000 0.486 158 L N 0.473 121.566 121.223 -0.217 0.000 2.093 158 L HA -0.110 4.230 4.340 0.000 0.000 0.208 158 L C 2.526 179.381 176.870 -0.026 0.000 1.085 158 L CA 1.263 56.053 54.840 -0.083 0.000 0.755 158 L CB -0.572 41.413 42.059 -0.123 0.000 0.904 158 L HN 0.295 nan 8.230 nan 0.000 0.435 159 K N -0.462 119.904 120.400 -0.057 0.000 2.432 159 K HA 0.046 4.366 4.320 0.000 0.000 0.196 159 K C 1.997 178.592 176.600 -0.009 0.000 1.038 159 K CA 0.547 56.812 56.287 -0.036 0.000 0.986 159 K CB 0.240 32.704 32.500 -0.061 0.000 0.782 159 K HN 0.213 nan 8.250 nan 0.000 0.485 160 S N 0.197 115.912 115.700 0.026 0.000 2.470 160 S HA 0.007 4.477 4.470 0.000 0.000 0.222 160 S C 0.359 175.031 174.600 0.119 0.000 1.024 160 S CA 0.228 58.476 58.200 0.079 0.000 0.931 160 S CB 0.352 63.625 63.200 0.121 0.000 0.791 160 S HN 0.292 nan 8.310 nan 0.000 0.513 167 N N 2.477 121.225 118.700 0.080 0.000 2.336 167 N HA 0.088 4.828 4.740 0.000 0.000 0.189 167 N C -0.335 175.299 175.510 0.207 0.000 1.113 167 N CA 0.024 53.145 53.050 0.118 0.000 0.858 167 N CB 0.208 38.748 38.487 0.090 0.000 0.970 167 N HN 0.342 nan 8.380 nan 0.000 0.471 168 L N 2.334 123.640 121.223 0.138 0.000 2.312 168 L HA 0.332 4.672 4.340 0.000 0.000 0.287 168 L C -0.815 176.161 176.870 0.177 0.000 1.091 168 L CA -0.553 54.339 54.840 0.087 0.000 0.846 168 L CB -0.357 41.704 42.059 0.003 0.000 1.219 168 L HN 0.123 nan 8.230 nan 0.000 0.439 169 F N 3.204 123.138 119.950 -0.028 0.000 2.458 169 F HA 0.767 5.294 4.527 -0.000 0.000 0.336 169 F C -0.831 174.988 175.800 0.032 0.000 1.114 169 F CA -1.587 56.409 58.000 -0.007 0.000 0.987 169 F CB 0.454 39.390 39.000 -0.106 0.000 1.130 169 F HN 0.062 nan 8.300 nan 0.000 0.458 170 L N 3.554 124.828 121.223 0.085 0.000 2.331 170 L HA 0.423 4.763 4.340 0.000 0.000 0.275 170 L C -0.524 176.503 176.870 0.262 0.000 1.022 170 L CA -1.027 53.850 54.840 0.063 0.000 0.812 170 L CB 1.418 43.524 42.059 0.078 0.000 1.257 170 L HN 0.537 nan 8.230 nan 0.000 0.435 171 F N 1.359 121.429 119.950 0.200 0.000 2.571 171 F HA 0.059 4.586 4.527 0.000 0.000 0.384 171 F C 0.912 176.751 175.800 0.065 0.000 1.058 171 F CA 0.258 58.370 58.000 0.187 0.000 1.200 171 F CB 1.004 40.080 39.000 0.127 0.000 1.077 171 F HN 0.539 nan 8.300 nan 0.000 0.558 172 A N 3.272 126.263 122.820 0.286 0.000 2.035 172 A HA 0.592 4.912 4.320 0.000 0.000 0.208 172 A C 0.947 178.576 177.584 0.074 0.000 1.206 172 A CA 0.782 52.903 52.037 0.139 0.000 0.773 172 A CB -0.262 18.797 19.000 0.100 0.000 0.878 172 A HN 0.839 nan 8.150 nan 0.000 0.469 173 G N -1.866 106.976 108.800 0.069 0.000 2.632 173 G HA2 0.503 4.463 3.960 0.000 0.000 0.292 173 G HA3 0.503 4.463 3.960 0.000 0.000 0.292 173 G C -1.961 172.903 174.900 -0.060 0.000 1.465 173 G CA 0.121 45.206 45.100 -0.026 0.000 0.824 173 G HN 0.848 nan 8.290 nan 0.000 0.509 174 V N 0.613 120.443 119.914 -0.139 0.000 2.777 174 V HA 0.691 4.811 4.120 0.000 0.000 0.306 174 V C -1.809 174.209 176.094 -0.127 0.000 1.112 174 V CA -0.784 61.429 62.300 -0.144 0.000 0.917 174 V CB 2.272 33.923 31.823 -0.286 0.000 1.018 174 V HN 0.778 nan 8.190 nan 0.000 0.426 175 D N 3.493 123.831 120.400 -0.104 0.000 2.575 175 D HA 0.673 5.313 4.640 0.000 0.000 0.236 175 D C 0.557 176.788 176.300 -0.116 0.000 1.075 175 D CA 0.827 54.768 54.000 -0.098 0.000 0.860 175 D CB 1.924 42.681 40.800 -0.071 0.000 1.475 175 D HN 1.238 nan 8.370 nan 0.000 0.474 176 G N 0.613 109.341 108.800 -0.121 0.000 2.314 176 G HA2 -0.194 3.766 3.960 0.000 0.000 0.292 176 G HA3 -0.194 3.766 3.960 0.000 0.000 0.292 176 G C 0.023 174.804 174.900 -0.198 0.000 1.059 176 G CA 0.004 45.026 45.100 -0.131 0.000 0.982 176 G HN 0.363 nan 8.290 nan 0.000 0.505 177 V N 0.645 120.387 119.914 -0.285 0.000 2.432 177 V HA 0.510 4.630 4.120 0.000 0.000 0.271 177 V C 0.919 176.691 176.094 -0.537 0.000 1.046 177 V CA -0.156 61.847 62.300 -0.495 0.000 0.945 177 V CB 1.271 32.663 31.823 -0.718 0.000 0.992 177 V HN 0.466 nan 8.190 nan 0.000 0.471 178 R N 4.219 124.424 120.500 -0.492 0.000 2.439 178 R HA 0.374 4.714 4.340 0.000 0.000 0.310 178 R C -1.387 174.716 176.300 -0.329 0.000 0.955 178 R CA -0.552 55.357 56.100 -0.318 0.000 0.853 178 R CB 1.795 32.003 30.300 -0.153 0.000 1.171 178 R HN 0.645 nan 8.270 nan 0.000 0.449 179 W N 4.198 125.487 121.300 -0.018 0.000 2.335 179 W HA 0.246 4.906 4.660 -0.000 0.000 0.307 179 W C 0.620 177.135 176.519 -0.006 0.000 1.117 179 W CA -0.667 56.669 57.345 -0.014 0.000 1.228 179 W CB 1.287 30.745 29.460 -0.003 0.000 1.240 179 W HN 0.429 nan 8.180 nan 0.000 0.468 180 K N 1.866 122.374 120.400 0.179 0.000 2.276 180 K HA 0.086 4.406 4.320 0.000 0.000 0.198 180 K C 0.345 177.010 176.600 0.108 0.000 1.052 180 K CA 0.566 56.917 56.287 0.105 0.000 0.984 180 K CB 0.908 33.438 32.500 0.049 0.000 0.836 180 K HN 0.324 nan 8.250 nan 0.000 0.490 181 K N 0.677 121.152 120.400 0.125 0.000 2.578 181 K HA 0.287 4.607 4.320 0.000 0.000 0.269 181 K C -3.010 173.653 176.600 0.106 0.000 0.941 181 K CA -1.468 54.878 56.287 0.099 0.000 0.847 181 K CB 1.991 34.539 32.500 0.080 0.000 1.397 181 K HN -0.286 nan 8.250 nan 0.000 0.422 182 P HA 0.061 nan 4.420 nan 0.000 0.268 182 P C -1.173 176.190 177.300 0.105 0.000 1.205 182 P CA -0.551 62.606 63.100 0.095 0.000 0.771 182 P CB 0.733 32.491 31.700 0.097 0.000 0.858 183 V N 4.553 124.537 119.914 0.116 0.000 2.427 183 V HA 0.356 4.476 4.120 0.000 0.000 0.286 183 V C 0.296 176.507 176.094 0.195 0.000 1.034 183 V CA -0.315 62.067 62.300 0.136 0.000 0.893 183 V CB 0.807 32.705 31.823 0.123 0.000 0.982 183 V HN 0.357 nan 8.190 nan 0.000 0.452 184 L N 5.578 126.901 121.223 0.167 0.000 2.341 184 L HA 0.569 4.910 4.340 0.000 0.000 0.267 184 L C -2.573 174.346 176.870 0.082 0.000 1.009 184 L CA -2.301 52.616 54.840 0.128 0.000 0.819 184 L CB 2.448 44.541 42.059 0.057 0.000 1.323 184 L HN 0.366 nan 8.230 nan 0.000 0.425 185 P HA 0.029 nan 4.420 nan 0.000 0.263 185 P C 0.720 177.988 177.300 -0.054 0.000 1.175 185 P CA 1.020 64.020 63.100 -0.166 0.000 0.761 185 P CB 0.562 32.005 31.700 -0.429 0.000 0.794 186 G N 1.703 110.500 108.800 -0.004 0.000 2.232 186 G HA2 -0.175 3.785 3.960 0.000 0.000 0.226 186 G HA3 -0.175 3.785 3.960 0.000 0.000 0.226 186 G C -0.045 174.876 174.900 0.036 0.000 0.996 186 G CA -0.281 44.824 45.100 0.009 0.000 0.626 186 G HN 0.505 nan 8.290 nan 0.000 0.509 187 D N 1.020 121.456 120.400 0.060 0.000 2.313 187 D HA 0.577 5.217 4.640 0.000 0.000 0.247 187 D C 0.234 176.581 176.300 0.079 0.000 1.094 187 D CA 0.481 54.524 54.000 0.073 0.000 0.925 187 D CB 1.149 42.005 40.800 0.093 0.000 1.188 187 D HN 0.043 nan 8.370 nan 0.000 0.430 188 T N 1.647 116.244 114.554 0.072 0.000 2.758 188 T HA 0.294 4.644 4.350 0.000 0.000 0.285 188 T C -0.227 174.525 174.700 0.086 0.000 0.981 188 T CA -0.582 61.562 62.100 0.073 0.000 0.965 188 T CB 0.603 69.506 68.868 0.058 0.000 0.927 188 T HN 0.063 nan 8.240 nan 0.000 0.448 189 L N 5.140 126.417 121.223 0.089 0.000 2.282 189 L HA 0.373 4.713 4.340 0.000 0.000 0.287 189 L C 0.186 177.116 176.870 0.099 0.000 1.075 189 L CA 0.152 55.050 54.840 0.096 0.000 0.839 189 L CB -0.040 42.069 42.059 0.083 0.000 1.219 189 L HN 0.558 nan 8.230 nan 0.000 0.434 190 T N 6.687 121.319 114.554 0.131 0.000 2.856 190 T HA 0.579 4.929 4.350 0.000 0.000 0.292 190 T C 0.000 174.824 174.700 0.206 0.000 0.980 190 T CA -0.151 62.035 62.100 0.145 0.000 1.091 190 T CB 0.678 69.623 68.868 0.129 0.000 0.936 190 T HN 0.541 nan 8.240 nan 0.000 0.503 191 M N 2.659 122.356 119.600 0.161 0.000 2.446 191 M HA 0.416 4.896 4.480 0.000 0.000 0.294 191 M C -0.666 175.724 176.300 0.149 0.000 1.158 191 M CA -0.728 54.662 55.300 0.149 0.000 0.899 191 M CB 2.823 35.471 32.600 0.080 0.000 1.687 191 M HN 0.491 nan 8.290 nan 0.000 0.455 192 Q N 1.733 121.633 119.800 0.167 0.000 2.337 192 Q HA 0.843 5.183 4.340 0.000 0.000 0.270 192 Q C -1.898 174.157 176.000 0.092 0.000 1.043 192 Q CA -0.565 55.321 55.803 0.138 0.000 0.794 192 Q CB 2.447 31.291 28.738 0.178 0.000 1.281 192 Q HN 0.870 nan 8.270 nan 0.000 0.446 193 A N 4.144 127.005 122.820 0.069 0.000 2.355 193 A HA 0.654 4.974 4.320 0.000 0.000 0.317 193 A C -1.234 176.377 177.584 0.045 0.000 1.094 193 A CA -0.783 51.283 52.037 0.048 0.000 0.764 193 A CB 1.116 20.134 19.000 0.030 0.000 1.230 193 A HN 0.858 nan 8.150 nan 0.000 0.448 194 N N 1.694 120.418 118.700 0.040 0.000 2.342 194 N HA 0.369 5.109 4.740 0.000 0.000 0.293 194 N C -1.355 174.170 175.510 0.025 0.000 1.026 194 N CA -0.611 52.462 53.050 0.038 0.000 0.857 194 N CB 2.496 41.008 38.487 0.041 0.000 1.256 194 N HN 0.548 nan 8.380 nan 0.000 0.484 195 L N 2.572 123.806 121.223 0.018 0.000 2.360 195 L HA 0.304 4.644 4.340 0.000 0.000 0.276 195 L C 0.722 177.609 176.870 0.028 0.000 1.121 195 L CA 0.329 55.176 54.840 0.011 0.000 0.845 195 L CB 0.365 42.426 42.059 0.004 0.000 1.143 195 L HN 0.614 nan 8.230 nan 0.000 0.452 196 I N 2.043 122.631 120.570 0.030 0.000 2.512 196 I HA 0.103 4.273 4.170 0.000 0.000 0.247 196 I C 0.372 176.519 176.117 0.051 0.000 1.094 196 I CA 0.754 62.074 61.300 0.034 0.000 1.427 196 I CB 0.120 38.134 38.000 0.024 0.000 1.149 196 I HN 0.795 nan 8.210 nan 0.000 0.438 197 S N -0.624 115.118 115.700 0.071 0.000 2.547 197 S HA 0.542 5.012 4.470 0.000 0.000 0.270 197 S C -1.271 173.450 174.600 0.201 0.000 1.150 197 S CA -0.650 57.617 58.200 0.111 0.000 0.850 197 S CB 2.566 65.818 63.200 0.086 0.000 1.118 197 S HN 0.014 nan 8.310 nan 0.000 0.461 198 F N 1.619 121.580 119.950 0.017 0.000 2.585 198 F HA 0.573 5.100 4.527 -0.000 0.000 0.319 198 F C -1.274 174.534 175.800 0.013 0.000 1.165 198 F CA -1.349 56.661 58.000 0.017 0.000 0.949 198 F CB 1.990 40.992 39.000 0.004 0.000 1.218 198 F HN 0.657 nan 8.300 nan 0.000 0.453 199 K N 5.130 125.621 120.400 0.152 0.000 2.354 199 K HA 0.231 4.551 4.320 0.000 0.000 0.257 199 K C 1.122 177.580 176.600 -0.236 0.000 1.062 199 K CA 0.224 56.479 56.287 -0.052 0.000 0.971 199 K CB 1.352 33.873 32.500 0.034 0.000 1.305 199 K HN 0.797 nan 8.250 nan 0.000 0.449 200 S N 1.431 116.879 115.700 -0.421 0.000 2.435 200 S HA -0.333 4.137 4.470 0.000 0.000 0.250 200 S C 2.061 176.562 174.600 -0.166 0.000 1.065 200 S CA 2.207 60.198 58.200 -0.347 0.000 1.243 200 S CB -0.580 62.467 63.200 -0.255 0.000 1.158 200 S HN 0.542 nan 8.310 nan 0.000 0.430 201 S N 1.541 117.179 115.700 -0.105 0.000 2.393 201 S HA -0.146 4.324 4.470 0.000 0.000 0.235 201 S C 1.746 176.329 174.600 -0.027 0.000 1.061 201 S CA 2.070 60.239 58.200 -0.053 0.000 1.129 201 S CB -0.673 62.507 63.200 -0.034 0.000 1.011 201 S HN 0.557 nan 8.310 nan 0.000 0.436 202 L N -0.168 121.049 121.223 -0.010 0.000 2.554 202 L HA 0.298 4.638 4.340 0.000 0.000 0.225 202 L C 1.464 178.369 176.870 0.058 0.000 1.104 202 L CA 0.372 55.228 54.840 0.026 0.000 0.866 202 L CB -0.251 41.831 42.059 0.037 0.000 1.047 202 L HN 0.579 nan 8.230 nan 0.000 0.468 203 G N 1.837 110.677 108.800 0.067 0.000 2.225 203 G HA2 -0.271 3.689 3.960 0.000 0.000 0.264 203 G HA3 -0.271 3.689 3.960 0.000 0.000 0.264 203 G C -0.155 174.884 174.900 0.233 0.000 1.060 203 G CA 0.051 45.241 45.100 0.151 0.000 0.833 203 G HN 0.306 nan 8.290 nan 0.000 0.498 204 I N 0.085 120.806 120.570 0.251 0.000 2.509 204 I HA 0.750 4.920 4.170 0.000 0.000 0.293 204 I C 0.292 176.616 176.117 0.346 0.000 1.020 204 I CA -0.675 60.771 61.300 0.244 0.000 1.088 204 I CB 2.215 40.303 38.000 0.148 0.000 1.267 204 I HN 0.367 nan 8.210 nan 0.000 0.430 205 A N 5.670 128.637 122.820 0.245 0.000 2.449 205 A HA 0.852 5.172 4.320 0.000 0.000 0.302 205 A C -1.093 176.542 177.584 0.086 0.000 1.048 205 A CA -0.732 51.383 52.037 0.131 0.000 0.708 205 A CB 1.602 20.447 19.000 -0.258 0.000 1.274 205 A HN 0.689 nan 8.150 nan 0.000 0.410 206 K N 0.799 121.230 120.400 0.051 0.000 2.427 206 K HA 0.748 5.068 4.320 0.000 0.000 0.252 206 K C -1.751 174.862 176.600 0.022 0.000 0.931 206 K CA -0.400 55.892 56.287 0.009 0.000 0.793 206 K CB 2.205 34.709 32.500 0.007 0.000 1.211 206 K HN 0.520 nan 8.250 nan 0.000 0.426 207 L N 0.641 121.878 121.223 0.024 0.000 2.465 207 L HA 0.442 4.782 4.340 0.000 0.000 0.257 207 L C -0.290 176.599 176.870 0.031 0.000 0.988 207 L CA -0.670 54.196 54.840 0.043 0.000 0.827 207 L CB 2.104 44.216 42.059 0.088 0.000 1.397 207 L HN 0.726 nan 8.230 nan 0.000 0.410 208 S N -0.262 115.453 115.700 0.026 0.000 2.722 208 S HA 0.975 5.445 4.470 0.000 0.000 0.292 208 S C -0.247 174.368 174.600 0.025 0.000 1.135 208 S CA -0.093 58.115 58.200 0.014 0.000 1.003 208 S CB 1.844 65.046 63.200 0.003 0.000 1.067 208 S HN 0.982 nan 8.310 nan 0.000 0.546 209 G N -0.330 108.474 108.800 0.005 0.000 2.733 209 G HA2 0.604 4.564 3.960 0.000 0.000 0.297 209 G HA3 0.604 4.564 3.960 0.000 0.000 0.297 209 G C -1.805 173.066 174.900 -0.049 0.000 1.422 209 G CA -0.656 44.447 45.100 0.005 0.000 0.942 209 G HN 1.048 nan 8.290 nan 0.000 0.510 210 V N -0.035 119.840 119.914 -0.065 0.000 2.808 210 V HA 0.868 4.988 4.120 0.000 0.000 0.308 210 V C 0.371 176.313 176.094 -0.253 0.000 1.099 210 V CA -0.385 61.785 62.300 -0.216 0.000 0.920 210 V CB 2.031 33.683 31.823 -0.284 0.000 1.014 210 V HN 1.231 nan 8.190 nan 0.000 0.425 211 G N 2.192 110.787 108.800 -0.342 0.000 2.452 211 G HA2 0.743 4.703 3.960 0.000 0.000 0.324 211 G HA3 0.743 4.703 3.960 0.000 0.000 0.324 211 G C -1.854 172.853 174.900 -0.321 0.000 1.214 211 G CA -0.415 44.571 45.100 -0.189 0.000 0.947 211 G HN 0.461 nan 8.290 nan 0.000 0.478 212 Y N 0.076 120.397 120.300 0.035 0.000 2.536 212 Y HA 0.637 5.187 4.550 0.000 0.000 0.347 212 Y C -0.131 175.793 175.900 0.040 0.000 1.000 212 Y CA -1.076 57.045 58.100 0.034 0.000 1.051 212 Y CB 2.809 41.283 38.460 0.023 0.000 1.259 212 Y HN 0.374 nan 8.280 nan 0.000 0.468 213 V N 2.054 122.089 119.914 0.201 0.000 2.577 213 V HA 0.292 4.412 4.120 0.000 0.000 0.303 213 V C 0.213 176.377 176.094 0.118 0.000 1.042 213 V CA -1.275 61.107 62.300 0.136 0.000 0.872 213 V CB 1.517 33.404 31.823 0.105 0.000 0.998 213 V HN 0.997 nan 8.190 nan 0.000 0.423 214 N N 3.239 121.991 118.700 0.086 0.000 2.708 214 N HA -0.242 4.498 4.740 0.000 0.000 0.249 214 N C 1.056 176.601 175.510 0.058 0.000 1.097 214 N CA 0.891 53.976 53.050 0.059 0.000 0.710 214 N CB -0.560 37.959 38.487 0.053 0.000 1.032 214 N HN 1.576 nan 8.380 nan 0.000 0.551 215 G N -0.780 108.059 108.800 0.066 0.000 2.179 215 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 215 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 215 G C -0.106 174.880 174.900 0.143 0.000 0.977 215 G CA 0.905 46.023 45.100 0.029 0.000 0.641 215 G HN 0.513 nan 8.290 nan 0.000 0.533 216 K N 0.129 120.651 120.400 0.204 0.000 2.259 216 K HA 0.603 4.923 4.320 0.000 0.000 0.252 216 K C 0.273 177.003 176.600 0.216 0.000 0.936 216 K CA -0.938 55.469 56.287 0.200 0.000 0.810 216 K CB 2.753 35.320 32.500 0.111 0.000 1.143 216 K HN 0.011 nan 8.250 nan 0.000 0.427 217 V N 3.561 123.549 119.914 0.124 0.000 2.529 217 V HA -0.048 4.073 4.120 0.000 0.000 0.292 217 V C 1.190 177.261 176.094 -0.037 0.000 1.028 217 V CA 0.181 62.424 62.300 -0.095 0.000 1.074 217 V CB 0.766 32.508 31.823 -0.135 0.000 0.958 217 V HN 0.762 nan 8.190 nan 0.000 0.481 218 V N 3.167 123.048 119.914 -0.055 0.000 3.570 218 V HA 0.518 4.638 4.120 0.000 0.000 0.257 218 V C 0.463 176.579 176.094 0.036 0.000 1.272 218 V CA 0.454 62.770 62.300 0.027 0.000 1.079 218 V CB 0.292 32.158 31.823 0.071 0.000 0.829 218 V HN 0.627 nan 8.190 nan 0.000 0.454 219 I N 0.766 121.295 120.570 -0.067 0.000 2.692 219 I HA 0.561 4.731 4.170 0.000 0.000 0.293 219 I C -1.791 174.204 176.117 -0.203 0.000 1.200 219 I CA -0.564 60.666 61.300 -0.116 0.000 1.036 219 I CB 2.382 40.352 38.000 -0.050 0.000 1.258 219 I HN 0.193 nan 8.210 nan 0.000 0.421 220 N N 6.624 125.187 118.700 -0.229 0.000 2.321 220 N HA 0.683 5.423 4.740 0.000 0.000 0.299 220 N C -1.535 173.839 175.510 -0.226 0.000 1.048 220 N CA -0.456 52.472 53.050 -0.202 0.000 0.836 220 N CB 2.243 40.634 38.487 -0.159 0.000 1.269 220 N HN 0.392 nan 8.380 nan 0.000 0.486 221 I N 1.547 122.021 120.570 -0.159 0.000 2.468 221 I HA 0.209 4.379 4.170 0.000 0.000 0.285 221 I C 0.619 176.683 176.117 -0.089 0.000 1.039 221 I CA -0.268 60.948 61.300 -0.140 0.000 1.074 221 I CB 1.896 39.844 38.000 -0.087 0.000 1.228 221 I HN 0.550 nan 8.210 nan 0.000 0.436 222 S N 3.507 119.151 115.700 -0.092 0.000 2.356 222 S HA -0.117 4.353 4.470 0.000 0.000 0.223 222 S C 0.573 175.146 174.600 -0.045 0.000 1.032 222 S CA 1.271 59.433 58.200 -0.063 0.000 1.005 222 S CB -0.029 63.132 63.200 -0.064 0.000 0.867 222 S HN 0.738 nan 8.310 nan 0.000 0.449 223 E N -0.258 119.912 120.200 -0.051 0.000 2.349 223 E HA 0.343 4.693 4.350 0.000 0.000 0.290 223 E C -1.569 174.999 176.600 -0.053 0.000 0.901 223 E CA -0.123 56.251 56.400 -0.043 0.000 0.800 223 E CB 0.864 30.539 29.700 -0.043 0.000 1.303 223 E HN 0.126 nan 8.360 nan 0.000 0.397 224 M N 2.708 122.271 119.600 -0.062 0.000 2.238 224 M HA 0.400 4.880 4.480 0.000 0.000 0.350 224 M C -0.685 175.354 176.300 -0.435 0.000 1.138 224 M CA -0.430 54.776 55.300 -0.155 0.000 1.040 224 M CB 2.008 34.552 32.600 -0.094 0.000 1.639 224 M HN 0.370 nan 8.290 nan 0.000 0.451 225 T N 3.331 117.603 114.554 -0.471 0.000 2.797 225 T HA 0.711 5.061 4.350 0.000 0.000 0.279 225 T C -1.024 173.314 174.700 -0.604 0.000 0.991 225 T CA -0.390 61.465 62.100 -0.409 0.000 0.979 225 T CB 0.696 69.489 68.868 -0.126 0.000 0.943 225 T HN 0.278 nan 8.240 nan 0.000 0.444 226 F N 1.354 121.351 119.950 0.078 0.000 2.529 226 F HA 0.711 5.239 4.527 0.000 0.000 0.320 226 F C 0.268 176.137 175.800 0.116 0.000 1.118 226 F CA -1.204 56.851 58.000 0.092 0.000 0.915 226 F CB 1.521 40.581 39.000 0.100 0.000 1.161 226 F HN 0.649 nan 8.300 nan 0.000 0.445 227 A N 3.321 126.318 122.820 0.295 0.000 2.324 227 A HA 0.811 5.131 4.320 0.000 0.000 0.330 227 A C -0.960 176.768 177.584 0.240 0.000 1.165 227 A CA -0.693 51.479 52.037 0.225 0.000 0.813 227 A CB 0.786 19.878 19.000 0.153 0.000 1.197 227 A HN 0.822 nan 8.150 nan 0.000 0.484 228 L N 3.181 124.531 121.223 0.211 0.000 2.302 228 L HA 0.227 4.567 4.340 0.000 0.000 0.285 228 L C 1.081 178.027 176.870 0.126 0.000 1.090 228 L CA -0.316 54.639 54.840 0.190 0.000 0.866 228 L CB 0.357 42.531 42.059 0.192 0.000 1.244 228 L HN 0.904 nan 8.230 nan 0.000 0.435 229 S N 0.000 115.763 115.700 0.106 0.000 2.498 229 S HA 0.000 4.470 4.470 0.000 0.000 0.327 229 S CA 0.000 58.241 58.200 0.068 0.000 1.107 229 S CB 0.000 63.228 63.200 0.047 0.000 0.593 229 S HN 0.000 nan 8.310 nan 0.000 0.517