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 2o20_1_D DATA FIRST_RESID 63 DATA SEQUENCE TTTVGVILPT ITSTYFAAIT RGVDDIASMY KYNMILANSD NDVEKEEKVL DATA SEQUENCE ETFLSKQVDG IVYMGSSLDE KIRTSLKNSR TPVVLVGTID GDKEIPSVNI DATA SEQUENCE DYHLAAYQST KKLIDSGNKK IAYIMGSLKD VENTERMVGY QEALLEANIE DATA SEQUENCE FDENLVFEGN YSYEQGKALA ERLLERGATS AVVSHDTVAV GLLSAMMDKG DATA SEQUENCE VKVPEDFEII SGANSPITQY TYPTLTSVNQ PLYDLGAVAM RLLTKLMLKE DATA SEQUENCE DVEQNQLVLD HEIFSRRSTK 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 63 T HA 0.000 nan 4.350 nan 0.000 0.228 63 T C 0.000 174.663 174.700 -0.061 0.000 1.109 63 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 63 T CB 0.000 68.873 68.868 0.009 0.000 0.612 64 T N 4.951 119.428 114.554 -0.128 0.000 2.867 64 T HA 0.396 4.746 4.350 -0.000 0.000 0.297 64 T C 0.225 174.797 174.700 -0.213 0.000 0.989 64 T CA 0.424 62.331 62.100 -0.321 0.000 1.159 64 T CB 0.475 68.804 68.868 -0.898 0.000 0.928 64 T HN 0.657 nan 8.240 nan 0.000 0.538 65 T N 3.704 118.146 114.554 -0.186 0.000 2.812 65 T HA 0.476 4.826 4.350 -0.000 0.000 0.282 65 T C -0.261 174.341 174.700 -0.163 0.000 0.990 65 T CA -0.544 61.480 62.100 -0.127 0.000 0.960 65 T CB 1.152 69.956 68.868 -0.107 0.000 0.948 65 T HN 0.316 nan 8.240 nan 0.000 0.438 66 V N 2.740 122.580 119.914 -0.123 0.000 2.435 66 V HA 0.738 4.858 4.120 -0.000 0.000 0.290 66 V C 0.764 176.706 176.094 -0.254 0.000 1.030 66 V CA -0.739 61.479 62.300 -0.137 0.000 0.881 66 V CB 1.743 33.556 31.823 -0.015 0.000 0.983 66 V HN 1.001 nan 8.190 nan 0.000 0.445 67 G N 3.246 111.780 108.800 -0.444 0.000 2.343 67 G HA2 0.578 4.538 3.960 -0.000 0.000 0.319 67 G HA3 0.578 4.538 3.960 -0.000 0.000 0.319 67 G C -0.993 173.807 174.900 -0.166 0.000 1.126 67 G CA -0.354 44.243 45.100 -0.839 0.000 0.889 67 G HN 0.548 nan 8.290 nan 0.000 0.457 68 V N 4.043 124.004 119.914 0.078 0.000 2.409 68 V HA 0.384 4.503 4.120 -0.000 0.000 0.291 68 V C -0.052 176.204 176.094 0.271 0.000 1.020 68 V CA -0.587 61.817 62.300 0.173 0.000 0.848 68 V CB 1.313 33.184 31.823 0.079 0.000 0.990 68 V HN 0.625 nan 8.190 nan 0.000 0.430 69 I N 6.931 127.629 120.570 0.213 0.000 2.321 69 I HA 0.631 4.801 4.170 -0.000 0.000 0.291 69 I C -0.366 175.652 176.117 -0.164 0.000 0.998 69 I CA -0.465 60.869 61.300 0.057 0.000 1.227 69 I CB 1.238 39.291 38.000 0.088 0.000 1.368 69 I HN 0.552 nan 8.210 nan 0.000 0.466 70 L N 4.135 125.239 121.223 -0.198 0.000 2.415 70 L HA 0.666 5.006 4.340 -0.000 0.000 0.256 70 L C -2.593 174.073 176.870 -0.340 0.000 1.010 70 L CA -1.746 52.863 54.840 -0.386 0.000 0.826 70 L CB 1.685 43.578 42.059 -0.277 0.000 1.405 70 L HN 0.079 nan 8.230 nan 0.000 0.410 71 P HA -0.066 nan 4.420 nan 0.000 0.214 71 P C 0.205 177.434 177.300 -0.117 0.000 1.163 71 P CA 1.353 64.293 63.100 -0.267 0.000 0.883 71 P CB 0.155 31.690 31.700 -0.275 0.000 0.788 72 T N -2.788 111.732 114.554 -0.058 0.000 3.047 72 T HA 0.308 4.658 4.350 -0.000 0.000 0.340 72 T C 0.565 175.313 174.700 0.079 0.000 1.421 72 T CA -0.680 61.433 62.100 0.021 0.000 1.090 72 T CB 0.438 69.333 68.868 0.046 0.000 1.292 72 T HN -0.045 nan 8.240 nan 0.000 0.480 73 I N 1.665 122.278 120.570 0.072 0.000 3.176 73 I HA 0.131 4.301 4.170 -0.000 0.000 0.275 73 I C 2.013 178.197 176.117 0.112 0.000 1.298 73 I CA 1.350 62.707 61.300 0.095 0.000 1.445 73 I CB -0.642 37.401 38.000 0.072 0.000 1.075 73 I HN 0.686 nan 8.210 nan 0.000 0.482 74 T N -1.904 112.715 114.554 0.109 0.000 3.085 74 T HA 0.010 4.360 4.350 -0.000 0.000 0.263 74 T C 1.172 175.963 174.700 0.152 0.000 1.127 74 T CA 0.426 62.596 62.100 0.117 0.000 1.103 74 T CB -0.449 68.479 68.868 0.100 0.000 0.921 74 T HN 0.353 nan 8.240 nan 0.000 0.510 75 S N 2.569 118.383 115.700 0.190 0.000 2.466 75 S HA 0.169 4.639 4.470 -0.000 0.000 0.286 75 S C 1.690 176.418 174.600 0.213 0.000 1.221 75 S CA 0.087 58.427 58.200 0.234 0.000 1.091 75 S CB 0.384 63.826 63.200 0.404 0.000 0.956 75 S HN 0.608 nan 8.310 nan 0.000 0.501 76 T N 3.587 118.248 114.554 0.178 0.000 2.881 76 T HA -0.186 4.163 4.350 -0.000 0.000 0.270 76 T C 1.432 176.210 174.700 0.131 0.000 1.068 76 T CA 1.345 63.539 62.100 0.156 0.000 1.131 76 T CB -0.666 68.301 68.868 0.164 0.000 0.871 76 T HN 0.793 nan 8.240 nan 0.000 0.479 77 Y N 1.267 121.549 120.300 -0.030 0.000 2.089 77 Y HA -0.025 4.525 4.550 -0.000 0.000 0.282 77 Y C 1.875 177.690 175.900 -0.143 0.000 1.139 77 Y CA 1.436 59.439 58.100 -0.162 0.000 1.123 77 Y CB -0.529 37.709 38.460 -0.370 0.000 0.980 77 Y HN 0.192 nan 8.280 nan 0.000 0.493 78 F N -0.124 119.945 119.950 0.198 0.000 2.259 78 F HA -0.006 4.521 4.527 -0.000 0.000 0.298 78 F C 2.510 178.316 175.800 0.011 0.000 1.088 78 F CA 0.947 58.995 58.000 0.080 0.000 1.358 78 F CB -1.131 37.952 39.000 0.138 0.000 1.040 78 F HN 0.170 nan 8.300 nan 0.000 0.505 79 A N -0.049 122.894 122.820 0.205 0.000 1.969 79 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 79 A C 2.423 180.055 177.584 0.079 0.000 1.169 79 A CA 1.476 53.591 52.037 0.129 0.000 0.635 79 A CB -1.130 17.946 19.000 0.126 0.000 0.810 79 A HN 0.270 nan 8.150 nan 0.000 0.445 80 A N 0.061 122.905 122.820 0.040 0.000 1.930 80 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 80 A C 2.094 179.677 177.584 -0.001 0.000 1.175 80 A CA 1.470 53.523 52.037 0.026 0.000 0.627 80 A CB -0.542 18.446 19.000 -0.019 0.000 0.815 80 A HN 0.497 nan 8.150 nan 0.000 0.443 81 I N -0.561 119.963 120.570 -0.076 0.000 2.202 81 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 81 I C 2.554 178.639 176.117 -0.052 0.000 1.091 81 I CA 1.702 62.948 61.300 -0.089 0.000 1.368 81 I CB -0.782 37.165 38.000 -0.088 0.000 1.058 81 I HN 0.230 nan 8.210 nan 0.000 0.410 82 T N 0.401 114.962 114.554 0.013 0.000 2.737 82 T HA -0.248 4.102 4.350 -0.000 0.000 0.269 82 T C 1.976 176.675 174.700 -0.002 0.000 1.040 82 T CA 1.603 63.715 62.100 0.019 0.000 1.142 82 T CB -0.324 68.578 68.868 0.057 0.000 0.861 82 T HN 0.177 nan 8.240 nan 0.000 0.456 83 R N 1.502 122.016 120.500 0.024 0.000 2.096 83 R HA 0.015 4.355 4.340 -0.000 0.000 0.235 83 R C 2.489 178.779 176.300 -0.016 0.000 1.127 83 R CA 1.856 57.992 56.100 0.060 0.000 0.968 83 R CB -1.187 29.199 30.300 0.142 0.000 0.861 83 R HN 0.403 nan 8.270 nan 0.000 0.440 84 G N -0.417 108.231 108.800 -0.254 0.000 2.421 84 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 84 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 84 G C 1.433 176.085 174.900 -0.414 0.000 1.171 84 G CA 0.940 45.543 45.100 -0.830 0.000 0.775 84 G HN 0.230 nan 8.290 nan 0.000 0.543 85 V N 1.257 121.044 119.914 -0.211 0.000 2.295 85 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 85 V C 2.476 178.531 176.094 -0.066 0.000 1.049 85 V CA 2.300 64.539 62.300 -0.101 0.000 1.024 85 V CB -0.553 31.250 31.823 -0.034 0.000 0.648 85 V HN 0.400 nan 8.190 nan 0.000 0.447 86 D N 0.190 120.563 120.400 -0.046 0.000 2.116 86 D HA -0.222 4.418 4.640 -0.000 0.000 0.193 86 D C 1.777 178.055 176.300 -0.037 0.000 0.998 86 D CA 1.637 55.626 54.000 -0.018 0.000 0.836 86 D CB -0.173 40.631 40.800 0.008 0.000 0.951 86 D HN 0.414 nan 8.370 nan 0.000 0.449 87 D N -0.524 119.849 120.400 -0.045 0.000 2.144 87 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 87 D C 1.998 178.222 176.300 -0.126 0.000 0.984 87 D CA 0.510 54.490 54.000 -0.034 0.000 0.834 87 D CB -0.075 40.773 40.800 0.080 0.000 0.955 87 D HN 0.314 nan 8.370 nan 0.000 0.465 88 I N 0.711 121.179 120.570 -0.170 0.000 2.500 88 I HA -0.071 4.099 4.170 -0.000 0.000 0.252 88 I C 2.353 178.264 176.117 -0.342 0.000 1.142 88 I CA 0.411 61.531 61.300 -0.300 0.000 1.451 88 I CB -1.166 36.720 38.000 -0.190 0.000 1.093 88 I HN -0.126 nan 8.210 nan 0.000 0.430 89 A N 0.843 123.584 122.820 -0.133 0.000 1.858 89 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 89 A C 2.527 180.028 177.584 -0.138 0.000 1.190 89 A CA 2.154 54.160 52.037 -0.052 0.000 0.617 89 A CB -0.819 18.215 19.000 0.056 0.000 0.827 89 A HN 0.413 nan 8.150 nan 0.000 0.443 90 S N -0.821 114.811 115.700 -0.113 0.000 2.442 90 S HA -0.135 4.335 4.470 -0.000 0.000 0.236 90 S C 1.899 176.400 174.600 -0.165 0.000 1.007 90 S CA 1.453 59.594 58.200 -0.099 0.000 0.965 90 S CB -0.361 62.805 63.200 -0.058 0.000 0.773 90 S HN 0.627 nan 8.310 nan 0.000 0.504 91 M N 0.405 119.830 119.600 -0.292 0.000 2.077 91 M HA -0.107 4.373 4.480 -0.000 0.000 0.261 91 M C 0.888 176.979 176.300 -0.348 0.000 1.070 91 M CA 1.632 56.708 55.300 -0.375 0.000 1.125 91 M CB -0.138 32.096 32.600 -0.610 0.000 1.339 91 M HN 0.292 nan 8.290 nan 0.000 0.409 92 Y N 1.236 121.324 120.300 -0.353 0.000 2.502 92 Y HA 0.167 4.717 4.550 -0.000 0.000 0.295 92 Y C 0.440 176.032 175.900 -0.514 0.000 1.193 92 Y CA 0.020 57.781 58.100 -0.564 0.000 1.295 92 Y CB -0.753 37.030 38.460 -1.130 0.000 1.059 92 Y HN 0.292 nan 8.280 nan 0.000 0.514 93 K N -1.281 119.020 120.400 -0.166 0.000 3.129 93 K HA -0.231 4.089 4.320 -0.000 0.000 0.273 93 K C -1.168 175.518 176.600 0.144 0.000 1.123 93 K CA 0.376 56.657 56.287 -0.011 0.000 0.800 93 K CB -2.342 30.179 32.500 0.034 0.000 1.238 93 K HN 0.215 nan 8.250 nan 0.000 0.492 94 Y N 1.213 121.552 120.300 0.066 0.000 2.301 94 Y HA 0.262 4.812 4.550 -0.000 0.000 0.325 94 Y C 1.310 177.219 175.900 0.015 0.000 1.203 94 Y CA -1.642 56.483 58.100 0.043 0.000 1.255 94 Y CB 0.499 38.994 38.460 0.059 0.000 1.232 94 Y HN 0.025 nan 8.280 nan 0.000 0.501 95 N N 2.037 120.834 118.700 0.162 0.000 2.513 95 N HA 0.355 5.095 4.740 -0.000 0.000 0.274 95 N C -0.764 174.770 175.510 0.041 0.000 1.189 95 N CA -0.427 52.665 53.050 0.070 0.000 0.975 95 N CB 0.568 39.072 38.487 0.028 0.000 1.157 95 N HN 0.302 nan 8.380 nan 0.000 0.465 96 M N 2.490 122.100 119.600 0.017 0.000 2.326 96 M HA 0.461 4.941 4.480 -0.000 0.000 0.306 96 M C -1.086 175.200 176.300 -0.023 0.000 1.054 96 M CA -0.399 54.899 55.300 -0.004 0.000 0.922 96 M CB 1.801 34.412 32.600 0.020 0.000 1.632 96 M HN 0.388 nan 8.290 nan 0.000 0.436 97 I N 4.248 124.778 120.570 -0.067 0.000 2.410 97 I HA 0.448 4.618 4.170 -0.000 0.000 0.286 97 I C -0.905 175.234 176.117 0.036 0.000 1.009 97 I CA -0.664 60.613 61.300 -0.037 0.000 1.111 97 I CB 2.212 40.143 38.000 -0.114 0.000 1.262 97 I HN 0.550 nan 8.210 nan 0.000 0.443 98 L N 6.458 127.732 121.223 0.085 0.000 2.287 98 L HA 0.826 5.165 4.340 -0.000 0.000 0.287 98 L C -0.330 176.622 176.870 0.136 0.000 1.022 98 L CA -0.197 54.709 54.840 0.110 0.000 0.814 98 L CB 1.259 43.359 42.059 0.068 0.000 1.217 98 L HN 0.765 nan 8.230 nan 0.000 0.420 99 A N 4.672 127.589 122.820 0.162 0.000 2.355 99 A HA 0.561 4.881 4.320 -0.000 0.000 0.317 99 A C -1.099 176.495 177.584 0.018 0.000 1.094 99 A CA -0.802 51.290 52.037 0.091 0.000 0.764 99 A CB 0.948 19.994 19.000 0.076 0.000 1.230 99 A HN 0.740 nan 8.150 nan 0.000 0.448 100 N N 1.883 120.581 118.700 -0.004 0.000 2.439 100 N HA 0.147 4.886 4.740 -0.000 0.000 0.249 100 N C 1.018 176.496 175.510 -0.053 0.000 1.003 100 N CA 0.433 53.464 53.050 -0.032 0.000 0.942 100 N CB 1.768 40.248 38.487 -0.011 0.000 1.115 100 N HN 0.754 nan 8.380 nan 0.000 0.505 101 S N 0.775 116.423 115.700 -0.086 0.000 2.458 101 S HA -0.054 4.416 4.470 -0.000 0.000 0.223 101 S C 0.346 174.902 174.600 -0.073 0.000 1.019 101 S CA 0.241 58.391 58.200 -0.084 0.000 0.937 101 S CB 0.089 63.230 63.200 -0.098 0.000 0.788 101 S HN 0.555 nan 8.310 nan 0.000 0.511 102 D N 1.749 122.103 120.400 -0.077 0.000 2.837 102 D HA -0.202 4.438 4.640 -0.000 0.000 0.230 102 D C -0.327 175.927 176.300 -0.077 0.000 1.152 102 D CA 0.994 54.957 54.000 -0.063 0.000 0.736 102 D CB -2.447 38.330 40.800 -0.039 0.000 1.084 102 D HN 0.748 nan 8.370 nan 0.000 0.429 103 N N 0.244 118.882 118.700 -0.103 0.000 2.701 103 N HA -0.222 4.518 4.740 -0.000 0.000 0.250 103 N C -0.674 174.791 175.510 -0.074 0.000 1.046 103 N CA 1.206 54.195 53.050 -0.101 0.000 0.733 103 N CB -0.243 38.159 38.487 -0.142 0.000 0.973 103 N HN 0.370 nan 8.380 nan 0.000 0.541 104 D N -0.047 120.319 120.400 -0.057 0.000 2.349 104 D HA 0.250 4.890 4.640 -0.000 0.000 0.232 104 D C 1.040 177.318 176.300 -0.037 0.000 1.071 104 D CA -0.519 53.454 54.000 -0.046 0.000 0.832 104 D CB 1.422 42.197 40.800 -0.042 0.000 1.086 104 D HN -0.104 nan 8.370 nan 0.000 0.504 105 V N 3.923 123.817 119.914 -0.033 0.000 2.407 105 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 105 V C 2.270 178.342 176.094 -0.037 0.000 1.055 105 V CA 1.627 63.909 62.300 -0.030 0.000 1.049 105 V CB -0.431 31.373 31.823 -0.030 0.000 0.662 105 V HN 0.565 nan 8.190 nan 0.000 0.455 106 E N 0.795 120.974 120.200 -0.035 0.000 2.058 106 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 106 E C 2.267 178.841 176.600 -0.043 0.000 0.997 106 E CA 1.774 58.152 56.400 -0.036 0.000 0.801 106 E CB -0.285 29.397 29.700 -0.030 0.000 0.746 106 E HN 0.523 nan 8.360 nan 0.000 0.450 107 K N 0.037 120.410 120.400 -0.045 0.000 2.097 107 K HA -0.159 4.161 4.320 -0.000 0.000 0.205 107 K C 1.979 178.534 176.600 -0.075 0.000 1.050 107 K CA 1.426 57.680 56.287 -0.055 0.000 0.938 107 K CB -0.010 32.460 32.500 -0.050 0.000 0.718 107 K HN 0.169 nan 8.250 nan 0.000 0.442 108 E N 0.468 120.629 120.200 -0.065 0.000 2.077 108 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 108 E C 1.878 178.417 176.600 -0.102 0.000 0.989 108 E CA 1.237 57.593 56.400 -0.072 0.000 0.800 108 E CB 0.062 29.754 29.700 -0.013 0.000 0.746 108 E HN 0.369 nan 8.360 nan 0.000 0.452 109 E N 0.712 120.864 120.200 -0.079 0.000 2.118 109 E HA -0.231 4.118 4.350 -0.000 0.000 0.195 109 E C 2.051 178.599 176.600 -0.087 0.000 0.992 109 E CA 0.989 57.342 56.400 -0.077 0.000 0.804 109 E CB -0.036 29.630 29.700 -0.056 0.000 0.741 109 E HN 0.074 nan 8.360 nan 0.000 0.458 110 K N 0.699 121.047 120.400 -0.086 0.000 2.103 110 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 110 K C 2.061 178.589 176.600 -0.121 0.000 1.052 110 K CA 0.650 56.889 56.287 -0.080 0.000 0.945 110 K CB 0.170 32.633 32.500 -0.061 0.000 0.722 110 K HN -0.073 nan 8.250 nan 0.000 0.443 111 V N 1.636 121.435 119.914 -0.192 0.000 2.358 111 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 111 V C 2.235 178.012 176.094 -0.528 0.000 1.047 111 V CA 1.515 63.598 62.300 -0.362 0.000 1.035 111 V CB -0.310 31.250 31.823 -0.439 0.000 0.658 111 V HN 0.339 nan 8.190 nan 0.000 0.452 112 L N -0.476 120.521 121.223 -0.376 0.000 2.083 112 L HA -0.213 4.126 4.340 -0.000 0.000 0.209 112 L C 2.558 179.386 176.870 -0.069 0.000 1.083 112 L CA 1.624 56.325 54.840 -0.231 0.000 0.752 112 L CB -0.579 41.406 42.059 -0.123 0.000 0.899 112 L HN 0.408 nan 8.230 nan 0.000 0.433 113 E N -0.423 119.737 120.200 -0.068 0.000 2.049 113 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 113 E C 2.071 178.685 176.600 0.023 0.000 1.007 113 E CA 2.064 58.454 56.400 -0.016 0.000 0.809 113 E CB -0.074 29.611 29.700 -0.026 0.000 0.749 113 E HN 0.449 nan 8.360 nan 0.000 0.450 114 T N 0.770 115.330 114.554 0.009 0.000 2.708 114 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 114 T C 1.501 176.338 174.700 0.228 0.000 1.037 114 T CA 0.956 63.106 62.100 0.084 0.000 1.146 114 T CB -0.309 68.596 68.868 0.062 0.000 0.865 114 T HN 0.069 nan 8.240 nan 0.000 0.435 115 F N 0.881 120.833 119.950 0.004 0.000 2.126 115 F HA -0.002 4.525 4.527 -0.000 0.000 0.299 115 F C 2.149 177.948 175.800 -0.001 0.000 1.096 115 F CA 0.083 58.085 58.000 0.004 0.000 1.255 115 F CB -1.302 37.703 39.000 0.009 0.000 0.997 115 F HN 0.083 nan 8.300 nan 0.000 0.479 116 L N 0.218 121.559 121.223 0.196 0.000 2.056 116 L HA -0.181 4.158 4.340 -0.000 0.000 0.207 116 L C 2.706 179.616 176.870 0.067 0.000 1.078 116 L CA 2.036 56.936 54.840 0.099 0.000 0.749 116 L CB -1.090 41.007 42.059 0.063 0.000 0.901 116 L HN 0.220 nan 8.230 nan 0.000 0.433 117 S N -1.614 114.127 115.700 0.068 0.000 2.423 117 S HA -0.180 4.290 4.470 -0.000 0.000 0.231 117 S C 1.894 176.520 174.600 0.044 0.000 1.014 117 S CA 0.924 59.151 58.200 0.047 0.000 0.965 117 S CB -0.430 62.795 63.200 0.042 0.000 0.785 117 S HN 0.459 nan 8.310 nan 0.000 0.495 118 K N 0.050 120.486 120.400 0.061 0.000 2.426 118 K HA 0.197 4.517 4.320 -0.000 0.000 0.193 118 K C -0.063 176.541 176.600 0.007 0.000 1.028 118 K CA 0.098 56.406 56.287 0.035 0.000 1.047 118 K CB -0.012 32.514 32.500 0.043 0.000 0.821 118 K HN 0.229 nan 8.250 nan 0.000 0.513 119 Q N 0.496 120.306 119.800 0.016 0.000 2.430 119 Q HA -0.143 4.197 4.340 -0.000 0.000 0.365 119 Q C -0.755 175.221 176.000 -0.041 0.000 1.399 119 Q CA 0.199 55.999 55.803 -0.005 0.000 1.050 119 Q CB -1.244 27.488 28.738 -0.010 0.000 1.201 119 Q HN 0.288 nan 8.270 nan 0.000 0.320 120 V N -1.043 118.837 119.914 -0.057 0.000 2.775 120 V HA 0.317 4.437 4.120 -0.000 0.000 0.299 120 V C 1.044 177.082 176.094 -0.093 0.000 1.062 120 V CA 0.347 62.573 62.300 -0.122 0.000 1.063 120 V CB 1.618 33.302 31.823 -0.232 0.000 0.994 120 V HN 0.496 nan 8.190 nan 0.000 0.483 121 D N 2.905 123.231 120.400 -0.123 0.000 2.249 121 D HA 0.229 4.869 4.640 -0.000 0.000 0.205 121 D C 0.780 177.024 176.300 -0.094 0.000 0.962 121 D CA 1.599 55.529 54.000 -0.117 0.000 0.860 121 D CB 0.820 41.513 40.800 -0.177 0.000 0.955 121 D HN 0.921 nan 8.370 nan 0.000 0.505 122 G N 0.064 108.808 108.800 -0.094 0.000 2.698 122 G HA2 0.585 4.545 3.960 -0.000 0.000 0.293 122 G HA3 0.585 4.545 3.960 -0.000 0.000 0.293 122 G C -1.537 173.343 174.900 -0.034 0.000 1.437 122 G CA -0.622 44.451 45.100 -0.046 0.000 0.852 122 G HN -0.022 nan 8.290 nan 0.000 0.499 123 I N 0.391 120.982 120.570 0.034 0.000 2.582 123 I HA 0.442 4.612 4.170 -0.000 0.000 0.292 123 I C -0.626 175.566 176.117 0.125 0.000 1.066 123 I CA -1.167 60.194 61.300 0.100 0.000 1.053 123 I CB 2.556 40.676 38.000 0.201 0.000 1.241 123 I HN 0.163 nan 8.210 nan 0.000 0.421 124 V N 5.965 125.965 119.914 0.143 0.000 2.384 124 V HA 0.287 4.407 4.120 -0.000 0.000 0.287 124 V C -1.006 175.208 176.094 0.199 0.000 1.020 124 V CA -0.675 61.713 62.300 0.147 0.000 0.850 124 V CB 1.416 33.296 31.823 0.095 0.000 0.987 124 V HN 0.502 nan 8.190 nan 0.000 0.436 125 Y N 6.162 126.512 120.300 0.082 0.000 2.331 125 Y HA 0.763 5.313 4.550 -0.000 0.000 0.338 125 Y C -0.281 175.656 175.900 0.063 0.000 0.992 125 Y CA -0.823 57.315 58.100 0.063 0.000 1.121 125 Y CB 1.625 40.115 38.460 0.050 0.000 1.184 125 Y HN 0.607 nan 8.280 nan 0.000 0.469 126 M N 5.370 124.542 119.600 -0.714 0.000 2.465 126 M HA 0.750 5.230 4.480 -0.000 0.000 0.316 126 M C -0.317 175.374 176.300 -1.016 0.000 1.121 126 M CA -0.647 54.320 55.300 -0.555 0.000 0.934 126 M CB 2.473 34.906 32.600 -0.277 0.000 1.692 126 M HN 0.882 nan 8.290 nan 0.000 0.444 127 G N -0.024 108.491 108.800 -0.476 0.000 2.355 127 G HA2 0.269 4.228 3.960 -0.000 0.000 0.296 127 G HA3 0.269 4.228 3.960 -0.000 0.000 0.296 127 G C 0.023 174.998 174.900 0.125 0.000 1.507 127 G CA -0.178 44.754 45.100 -0.280 0.000 0.823 127 G HN 0.724 nan 8.290 nan 0.000 0.569 128 S N -1.025 114.747 115.700 0.119 0.000 2.402 128 S HA 0.261 4.731 4.470 -0.000 0.000 0.229 128 S C 1.189 175.892 174.600 0.172 0.000 1.021 128 S CA 1.659 59.966 58.200 0.179 0.000 0.974 128 S CB -0.348 62.850 63.200 -0.003 0.000 0.800 128 S HN 2.123 nan 8.310 nan 0.000 0.484 129 S N -0.158 115.633 115.700 0.151 0.000 2.588 129 S HA 0.654 5.124 4.470 -0.000 0.000 0.269 129 S C -1.462 173.238 174.600 0.165 0.000 1.157 129 S CA -1.070 57.216 58.200 0.144 0.000 0.824 129 S CB 1.366 64.619 63.200 0.088 0.000 1.126 129 S HN 0.304 nan 8.310 nan 0.000 0.464 130 L N 2.580 123.856 121.223 0.089 0.000 2.262 130 L HA 0.493 4.833 4.340 -0.000 0.000 0.288 130 L C -0.167 176.672 176.870 -0.052 0.000 1.035 130 L CA -0.097 54.718 54.840 -0.041 0.000 0.820 130 L CB 0.664 42.668 42.059 -0.092 0.000 1.204 130 L HN 0.885 nan 8.230 nan 0.000 0.424 131 D N 2.551 122.910 120.400 -0.069 0.000 2.362 131 D HA -0.060 4.580 4.640 -0.000 0.000 0.242 131 D C 0.716 176.978 176.300 -0.064 0.000 1.132 131 D CA -0.074 53.895 54.000 -0.050 0.000 0.907 131 D CB 1.571 42.344 40.800 -0.044 0.000 1.195 131 D HN 0.742 nan 8.370 nan 0.000 0.429 132 E N 2.812 122.986 120.200 -0.042 0.000 2.118 132 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 132 E C 1.581 178.152 176.600 -0.047 0.000 0.992 132 E CA 1.728 58.104 56.400 -0.040 0.000 0.804 132 E CB 0.101 29.786 29.700 -0.026 0.000 0.741 132 E HN 0.443 nan 8.360 nan 0.000 0.458 133 K N -0.179 120.192 120.400 -0.048 0.000 2.057 133 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 133 K C 1.957 178.517 176.600 -0.066 0.000 1.049 133 K CA 1.304 57.562 56.287 -0.049 0.000 0.931 133 K CB -0.125 32.349 32.500 -0.044 0.000 0.714 133 K HN 0.193 nan 8.250 nan 0.000 0.440 134 I N 1.687 122.202 120.570 -0.092 0.000 2.315 134 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 134 I C 2.507 178.547 176.117 -0.128 0.000 1.117 134 I CA 1.416 62.637 61.300 -0.132 0.000 1.404 134 I CB -1.162 36.707 38.000 -0.218 0.000 1.071 134 I HN 0.243 nan 8.210 nan 0.000 0.419 135 R N 0.956 121.389 120.500 -0.111 0.000 2.066 135 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 135 R C 2.042 178.308 176.300 -0.057 0.000 1.131 135 R CA 2.017 58.066 56.100 -0.086 0.000 0.955 135 R CB -1.155 29.104 30.300 -0.068 0.000 0.851 135 R HN 0.146 nan 8.270 nan 0.000 0.432 136 T N 0.828 115.354 114.554 -0.048 0.000 2.788 136 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 136 T C 1.946 176.626 174.700 -0.033 0.000 1.044 136 T CA 1.615 63.694 62.100 -0.034 0.000 1.139 136 T CB -0.318 68.533 68.868 -0.029 0.000 0.867 136 T HN 0.517 nan 8.240 nan 0.000 0.454 137 S N 1.322 116.997 115.700 -0.042 0.000 2.353 137 S HA -0.086 4.384 4.470 -0.000 0.000 0.222 137 S C 2.077 176.660 174.600 -0.029 0.000 1.035 137 S CA 1.120 59.298 58.200 -0.037 0.000 1.025 137 S CB -0.625 62.545 63.200 -0.050 0.000 0.902 137 S HN 0.482 nan 8.310 nan 0.000 0.440 138 L N 0.977 122.176 121.223 -0.039 0.000 2.079 138 L HA -0.095 4.244 4.340 -0.000 0.000 0.210 138 L C 2.955 179.815 176.870 -0.016 0.000 1.081 138 L CA 1.335 56.159 54.840 -0.025 0.000 0.752 138 L CB -0.488 41.546 42.059 -0.042 0.000 0.896 138 L HN 0.260 nan 8.230 nan 0.000 0.433 139 K N 0.088 120.475 120.400 -0.021 0.000 2.057 139 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 139 K C 1.473 178.067 176.600 -0.011 0.000 1.049 139 K CA 1.115 57.393 56.287 -0.015 0.000 0.931 139 K CB -0.466 32.024 32.500 -0.017 0.000 0.714 139 K HN 0.334 nan 8.250 nan 0.000 0.440 140 N N 0.721 119.414 118.700 -0.012 0.000 2.434 140 N HA -0.038 4.702 4.740 -0.000 0.000 0.196 140 N C 1.156 176.663 175.510 -0.005 0.000 1.183 140 N CA 0.455 53.499 53.050 -0.009 0.000 0.849 140 N CB 0.383 38.864 38.487 -0.011 0.000 0.992 140 N HN 0.225 nan 8.380 nan 0.000 0.460 141 S N -0.476 115.223 115.700 -0.002 0.000 2.613 141 S HA 0.170 4.639 4.470 -0.000 0.000 0.235 141 S C 0.811 175.412 174.600 0.002 0.000 1.073 141 S CA -0.261 57.941 58.200 0.003 0.000 0.899 141 S CB 0.807 64.013 63.200 0.011 0.000 0.818 141 S HN 0.026 nan 8.310 nan 0.000 0.484 142 R N 1.101 121.601 120.500 0.000 0.000 3.951 142 R HA -0.098 4.241 4.340 -0.000 0.000 0.352 142 R C -0.730 175.571 176.300 0.001 0.000 1.178 142 R CA 1.165 57.265 56.100 -0.001 0.000 0.949 142 R CB -3.373 26.925 30.300 -0.003 0.000 1.452 142 R HN 0.611 nan 8.270 nan 0.000 0.540 143 T N 2.964 117.521 114.554 0.007 0.000 2.901 143 T HA 0.313 4.663 4.350 -0.000 0.000 0.301 143 T C -2.077 172.630 174.700 0.011 0.000 1.012 143 T CA -0.891 61.215 62.100 0.009 0.000 1.135 143 T CB 1.096 69.978 68.868 0.024 0.000 0.936 143 T HN -0.056 nan 8.240 nan 0.000 0.539 144 P HA 0.218 nan 4.420 nan 0.000 0.261 144 P C -0.845 176.471 177.300 0.027 0.000 1.183 144 P CA -0.093 63.013 63.100 0.010 0.000 0.761 144 P CB 0.380 32.079 31.700 -0.002 0.000 0.785 145 V N 4.909 124.845 119.914 0.037 0.000 2.841 145 V HA 0.584 4.703 4.120 -0.000 0.000 0.310 145 V C -1.144 174.990 176.094 0.067 0.000 1.090 145 V CA -0.774 61.562 62.300 0.059 0.000 0.930 145 V CB 2.602 34.457 31.823 0.054 0.000 1.014 145 V HN 0.159 nan 8.190 nan 0.000 0.425 146 V N 6.881 126.850 119.914 0.093 0.000 2.588 146 V HA 0.524 4.644 4.120 -0.000 0.000 0.304 146 V C -0.364 175.817 176.094 0.146 0.000 1.042 146 V CA -0.644 61.716 62.300 0.100 0.000 0.877 146 V CB 1.769 33.644 31.823 0.086 0.000 0.996 146 V HN 0.803 nan 8.190 nan 0.000 0.425 147 L N 4.714 126.030 121.223 0.155 0.000 2.292 147 L HA 0.684 5.024 4.340 -0.000 0.000 0.284 147 L C -0.632 176.347 176.870 0.183 0.000 1.065 147 L CA -0.712 54.258 54.840 0.218 0.000 0.806 147 L CB 1.494 43.684 42.059 0.217 0.000 1.175 147 L HN 0.358 nan 8.230 nan 0.000 0.431 148 V N 1.668 121.696 119.914 0.189 0.000 2.444 148 V HA 0.630 4.750 4.120 -0.000 0.000 0.294 148 V C 0.798 177.041 176.094 0.247 0.000 1.022 148 V CA 0.142 62.547 62.300 0.174 0.000 0.850 148 V CB 0.996 32.895 31.823 0.126 0.000 0.992 148 V HN 1.059 nan 8.190 nan 0.000 0.426 149 G N 3.541 112.504 108.800 0.272 0.000 2.217 149 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.246 149 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.246 149 G C 0.350 175.458 174.900 0.347 0.000 0.990 149 G CA 0.460 45.783 45.100 0.373 0.000 0.627 149 G HN 0.976 nan 8.290 nan 0.000 0.522 150 T N -0.111 114.619 114.554 0.293 0.000 2.887 150 T HA 0.736 5.086 4.350 -0.000 0.000 0.292 150 T C -0.822 174.008 174.700 0.217 0.000 1.087 150 T CA -0.508 61.736 62.100 0.239 0.000 1.009 150 T CB 1.344 70.358 68.868 0.244 0.000 1.203 150 T HN 0.533 nan 8.240 nan 0.000 0.518 151 I N 2.263 122.934 120.570 0.168 0.000 2.545 151 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 151 I C -0.794 175.381 176.117 0.096 0.000 1.040 151 I CA -1.051 60.332 61.300 0.139 0.000 1.068 151 I CB 2.076 40.162 38.000 0.144 0.000 1.251 151 I HN 0.584 nan 8.210 nan 0.000 0.424 152 D N 3.829 124.275 120.400 0.076 0.000 2.390 152 D HA 0.146 4.786 4.640 -0.000 0.000 0.249 152 D C 1.270 177.593 176.300 0.038 0.000 1.144 152 D CA 0.267 54.294 54.000 0.045 0.000 0.880 152 D CB 1.850 42.669 40.800 0.033 0.000 1.182 152 D HN 0.688 nan 8.370 nan 0.000 0.451 153 G N 3.322 112.138 108.800 0.026 0.000 2.469 153 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 153 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 153 G C 1.012 175.922 174.900 0.017 0.000 1.150 153 G CA 0.556 45.668 45.100 0.021 0.000 0.763 153 G HN 0.635 nan 8.290 nan 0.000 0.561 154 D N 0.627 121.035 120.400 0.012 0.000 2.347 154 D HA 0.017 4.657 4.640 -0.000 0.000 0.215 154 D C 0.729 177.037 176.300 0.013 0.000 0.976 154 D CA 0.447 54.453 54.000 0.009 0.000 0.884 154 D CB 0.046 40.848 40.800 0.004 0.000 0.915 154 D HN 0.321 nan 8.370 nan 0.000 0.526 155 K N 0.240 120.652 120.400 0.021 0.000 3.129 155 K HA -0.233 4.087 4.320 -0.000 0.000 0.273 155 K C 0.851 177.464 176.600 0.022 0.000 1.123 155 K CA 0.950 57.253 56.287 0.026 0.000 0.800 155 K CB -1.492 31.023 32.500 0.025 0.000 1.238 155 K HN 0.513 nan 8.250 nan 0.000 0.492 156 E N -0.225 119.987 120.200 0.019 0.000 2.364 156 E HA 0.139 4.489 4.350 -0.000 0.000 0.203 156 E C 0.558 177.169 176.600 0.018 0.000 0.888 156 E CA -0.372 56.037 56.400 0.015 0.000 0.989 156 E CB 0.223 29.928 29.700 0.008 0.000 0.985 156 E HN 0.307 nan 8.360 nan 0.000 0.499 157 I N 3.773 124.356 120.570 0.021 0.000 2.556 157 I HA 0.142 4.312 4.170 -0.000 0.000 0.284 157 I C -2.135 174.006 176.117 0.040 0.000 1.114 157 I CA -2.303 59.012 61.300 0.025 0.000 1.418 157 I CB 0.308 38.320 38.000 0.020 0.000 1.394 157 I HN -0.096 nan 8.210 nan 0.000 0.552 158 P HA 0.017 nan 4.420 nan 0.000 0.265 158 P C -0.842 176.499 177.300 0.069 0.000 1.187 158 P CA 0.074 63.204 63.100 0.050 0.000 0.766 158 P CB 0.561 32.288 31.700 0.045 0.000 0.820 159 S N 0.546 116.290 115.700 0.072 0.000 2.550 159 S HA 0.661 5.130 4.470 -0.000 0.000 0.270 159 S C -1.198 173.450 174.600 0.082 0.000 1.145 159 S CA -0.793 57.463 58.200 0.093 0.000 0.852 159 S CB 1.096 64.361 63.200 0.109 0.000 1.119 159 S HN 0.089 nan 8.310 nan 0.000 0.465 160 V N 2.479 122.448 119.914 0.092 0.000 2.483 160 V HA 0.656 4.776 4.120 -0.000 0.000 0.297 160 V C -0.643 175.499 176.094 0.079 0.000 1.027 160 V CA -0.530 61.811 62.300 0.068 0.000 0.855 160 V CB 1.099 32.953 31.823 0.052 0.000 0.995 160 V HN 0.965 nan 8.190 nan 0.000 0.424 161 N N 2.690 121.412 118.700 0.037 0.000 2.610 161 N HA 0.596 5.335 4.740 -0.000 0.000 0.264 161 N C -0.732 174.684 175.510 -0.156 0.000 1.348 161 N CA -0.645 52.394 53.050 -0.017 0.000 0.819 161 N CB 3.090 41.602 38.487 0.042 0.000 1.521 161 N HN 0.727 nan 8.380 nan 0.000 0.497 162 I N -1.827 118.532 120.570 -0.352 0.000 3.156 162 I HA 0.334 4.504 4.170 -0.000 0.000 0.306 162 I C 0.343 176.124 176.117 -0.559 0.000 1.048 162 I CA -0.299 60.778 61.300 -0.372 0.000 1.207 162 I CB 0.493 38.294 38.000 -0.330 0.000 1.456 162 I HN 0.258 nan 8.210 nan 0.000 0.616 163 D N 1.788 122.018 120.400 -0.284 0.000 2.374 163 D HA 0.104 4.744 4.640 -0.000 0.000 0.240 163 D C 0.376 176.552 176.300 -0.208 0.000 1.229 163 D CA 0.104 54.003 54.000 -0.168 0.000 0.895 163 D CB 0.209 41.032 40.800 0.038 0.000 1.046 163 D HN 0.538 nan 8.370 nan 0.000 0.498 164 Y N 2.080 122.384 120.300 0.007 0.000 2.314 164 Y HA -0.135 4.415 4.550 -0.000 0.000 0.293 164 Y C 2.407 178.321 175.900 0.023 0.000 1.129 164 Y CA 0.820 58.906 58.100 -0.022 0.000 1.201 164 Y CB -0.523 37.930 38.460 -0.011 0.000 0.999 164 Y HN 0.635 nan 8.280 nan 0.000 0.541 165 H N 0.134 119.284 119.070 0.134 0.000 2.319 165 H HA -0.185 4.371 4.556 -0.000 0.000 0.299 165 H C 2.136 177.540 175.328 0.127 0.000 1.092 165 H CA 1.955 58.064 56.048 0.101 0.000 1.302 165 H CB -0.357 29.442 29.762 0.062 0.000 1.373 165 H HN 0.352 nan 8.280 nan 0.000 0.497 166 L N 1.180 122.548 121.223 0.241 0.000 2.027 166 L HA -0.039 4.301 4.340 -0.000 0.000 0.206 166 L C 2.840 179.846 176.870 0.226 0.000 1.074 166 L CA 2.045 57.043 54.840 0.264 0.000 0.745 166 L CB -1.316 40.937 42.059 0.324 0.000 0.898 166 L HN 0.341 nan 8.230 nan 0.000 0.433 167 A N -0.533 122.296 122.820 0.015 0.000 1.908 167 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 167 A C 2.452 180.086 177.584 0.083 0.000 1.181 167 A CA 2.043 54.026 52.037 -0.089 0.000 0.627 167 A CB -1.182 17.580 19.000 -0.397 0.000 0.818 167 A HN 0.563 nan 8.150 nan 0.000 0.445 168 A N -1.435 121.457 122.820 0.121 0.000 1.877 168 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 168 A C 2.164 179.873 177.584 0.207 0.000 1.186 168 A CA 1.715 53.892 52.037 0.233 0.000 0.620 168 A CB -0.883 18.204 19.000 0.144 0.000 0.822 168 A HN 0.799 nan 8.150 nan 0.000 0.443 169 Y N 0.605 120.903 120.300 -0.003 0.000 2.145 169 Y HA -0.266 4.284 4.550 -0.000 0.000 0.286 169 Y C 2.484 178.414 175.900 0.050 0.000 1.145 169 Y CA 2.434 60.530 58.100 -0.008 0.000 1.148 169 Y CB -0.442 37.969 38.460 -0.082 0.000 0.981 169 Y HN 0.436 nan 8.280 nan 0.000 0.507 170 Q N -0.563 119.271 119.800 0.057 0.000 2.119 170 Q HA -0.148 4.192 4.340 -0.000 0.000 0.201 170 Q C 2.448 178.411 176.000 -0.061 0.000 0.972 170 Q CA 1.710 57.497 55.803 -0.027 0.000 0.847 170 Q CB -0.173 28.654 28.738 0.148 0.000 0.903 170 Q HN 0.391 nan 8.270 nan 0.000 0.433 171 S N 0.182 115.880 115.700 -0.003 0.000 2.356 171 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 171 S C 2.062 176.633 174.600 -0.047 0.000 1.032 171 S CA 1.634 59.820 58.200 -0.024 0.000 1.005 171 S CB -0.355 62.832 63.200 -0.021 0.000 0.867 171 S HN 0.418 nan 8.310 nan 0.000 0.449 172 T N 1.759 116.305 114.554 -0.013 0.000 2.777 172 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 172 T C 1.824 176.462 174.700 -0.103 0.000 1.040 172 T CA 1.162 63.268 62.100 0.010 0.000 1.141 172 T CB -0.182 68.774 68.868 0.147 0.000 0.868 172 T HN 0.350 nan 8.240 nan 0.000 0.444 173 K N 1.146 121.404 120.400 -0.237 0.000 2.097 173 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 173 K C 2.366 178.878 176.600 -0.146 0.000 1.049 173 K CA 1.321 57.449 56.287 -0.265 0.000 0.933 173 K CB -0.094 32.115 32.500 -0.485 0.000 0.717 173 K HN 0.202 nan 8.250 nan 0.000 0.442 174 K N 0.718 121.050 120.400 -0.113 0.000 2.063 174 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 174 K C 2.076 178.635 176.600 -0.068 0.000 1.048 174 K CA 1.346 57.590 56.287 -0.071 0.000 0.928 174 K CB -0.054 32.415 32.500 -0.052 0.000 0.713 174 K HN 0.145 nan 8.250 nan 0.000 0.442 175 L N 0.572 121.750 121.223 -0.075 0.000 2.093 175 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 175 L C 2.372 179.200 176.870 -0.070 0.000 1.085 175 L CA 0.903 55.697 54.840 -0.078 0.000 0.755 175 L CB -0.335 41.675 42.059 -0.083 0.000 0.904 175 L HN 0.217 nan 8.230 nan 0.000 0.435 176 I N 0.047 120.576 120.570 -0.068 0.000 2.226 176 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 176 I C 1.892 177.977 176.117 -0.053 0.000 1.100 176 I CA 1.267 62.530 61.300 -0.061 0.000 1.374 176 I CB -0.319 37.639 38.000 -0.070 0.000 1.057 176 I HN 0.254 nan 8.210 nan 0.000 0.413 177 D N 0.060 120.426 120.400 -0.056 0.000 2.312 177 D HA -0.086 4.554 4.640 -0.000 0.000 0.211 177 D C 2.101 178.378 176.300 -0.037 0.000 0.964 177 D CA 1.264 55.239 54.000 -0.042 0.000 0.877 177 D CB -0.067 40.708 40.800 -0.041 0.000 0.924 177 D HN 0.350 nan 8.370 nan 0.000 0.515 178 S N -1.119 114.554 115.700 -0.044 0.000 2.631 178 S HA 0.330 4.799 4.470 -0.000 0.000 0.217 178 S C 1.573 176.148 174.600 -0.042 0.000 0.958 178 S CA 0.362 58.538 58.200 -0.041 0.000 0.920 178 S CB 0.415 63.586 63.200 -0.048 0.000 0.776 178 S HN 0.244 nan 8.310 nan 0.000 0.517 179 G N 1.363 110.138 108.800 -0.041 0.000 2.144 179 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.218 179 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.218 179 G C -0.287 174.588 174.900 -0.042 0.000 0.988 179 G CA -0.396 44.683 45.100 -0.036 0.000 0.659 179 G HN 0.523 nan 8.290 nan 0.000 0.522 180 N N 0.391 119.058 118.700 -0.055 0.000 2.514 180 N HA 0.338 5.078 4.740 -0.000 0.000 0.277 180 N C 0.797 176.281 175.510 -0.043 0.000 1.126 180 N CA 0.049 53.062 53.050 -0.062 0.000 0.978 180 N CB 1.193 39.625 38.487 -0.092 0.000 1.106 180 N HN 0.098 nan 8.380 nan 0.000 0.461 181 K N 1.302 121.682 120.400 -0.033 0.000 2.387 181 K HA 0.143 4.462 4.320 -0.000 0.000 0.197 181 K C -0.102 176.492 176.600 -0.009 0.000 1.127 181 K CA 0.632 56.906 56.287 -0.020 0.000 0.950 181 K CB 0.694 33.185 32.500 -0.015 0.000 1.017 181 K HN 0.404 nan 8.250 nan 0.000 0.519 182 K N 1.609 122.005 120.400 -0.006 0.000 2.404 182 K HA 0.425 4.745 4.320 -0.000 0.000 0.257 182 K C -0.641 175.973 176.600 0.024 0.000 1.026 182 K CA -0.187 56.112 56.287 0.020 0.000 0.951 182 K CB 1.228 33.745 32.500 0.029 0.000 1.203 182 K HN -0.075 nan 8.250 nan 0.000 0.446 183 I N 2.507 123.124 120.570 0.079 0.000 2.389 183 I HA 0.293 4.463 4.170 -0.000 0.000 0.288 183 I C 0.074 176.329 176.117 0.230 0.000 0.999 183 I CA -0.709 60.654 61.300 0.105 0.000 1.129 183 I CB 1.818 39.902 38.000 0.141 0.000 1.288 183 I HN 0.542 nan 8.210 nan 0.000 0.444 184 A N 6.152 129.066 122.820 0.156 0.000 2.322 184 A HA 0.493 4.813 4.320 -0.000 0.000 0.269 184 A C -1.319 176.303 177.584 0.064 0.000 1.094 184 A CA -0.092 52.074 52.037 0.215 0.000 0.807 184 A CB 0.422 19.594 19.000 0.286 0.000 1.047 184 A HN 0.698 nan 8.150 nan 0.000 0.487 185 Y N 1.075 121.306 120.300 -0.114 0.000 2.331 185 Y HA 0.556 5.105 4.550 -0.000 0.000 0.334 185 Y C -0.612 175.267 175.900 -0.035 0.000 0.960 185 Y CA -0.509 57.441 58.100 -0.249 0.000 1.130 185 Y CB 1.464 39.482 38.460 -0.737 0.000 1.164 185 Y HN 0.536 nan 8.280 nan 0.000 0.458 186 I N 7.847 128.523 120.570 0.175 0.000 2.330 186 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 186 I C -0.362 175.854 176.117 0.166 0.000 1.001 186 I CA -0.329 61.068 61.300 0.163 0.000 1.193 186 I CB 0.876 38.892 38.000 0.027 0.000 1.345 186 I HN 0.616 nan 8.210 nan 0.000 0.461 187 M N 4.109 123.777 119.600 0.112 0.000 2.704 187 M HA 0.808 5.287 4.480 -0.000 0.000 0.284 187 M C 0.048 176.280 176.300 -0.113 0.000 1.275 187 M CA -0.768 54.549 55.300 0.029 0.000 0.811 187 M CB 1.418 34.012 32.600 -0.011 0.000 1.741 187 M HN 0.381 nan 8.290 nan 0.000 0.458 188 G N 0.129 108.824 108.800 -0.175 0.000 2.546 188 G HA2 0.354 4.314 3.960 -0.000 0.000 0.239 188 G HA3 0.354 4.314 3.960 -0.000 0.000 0.239 188 G C -0.706 174.137 174.900 -0.094 0.000 1.476 188 G CA -0.542 44.319 45.100 -0.397 0.000 1.064 188 G HN 0.806 nan 8.290 nan 0.000 0.561 189 S N -1.113 114.641 115.700 0.089 0.000 2.533 189 S HA 0.053 4.523 4.470 -0.000 0.000 0.282 189 S C 1.085 175.707 174.600 0.037 0.000 1.304 189 S CA -0.658 57.600 58.200 0.097 0.000 1.063 189 S CB 0.545 63.841 63.200 0.160 0.000 0.881 189 S HN 0.376 nan 8.310 nan 0.000 0.493 190 L N 5.279 126.511 121.223 0.014 0.000 2.599 190 L HA 0.270 4.610 4.340 -0.000 0.000 0.230 190 L C 1.795 178.667 176.870 0.003 0.000 1.141 190 L CA 1.148 55.984 54.840 -0.007 0.000 0.877 190 L CB -0.530 41.521 42.059 -0.013 0.000 1.009 190 L HN 0.690 nan 8.230 nan 0.000 0.447 191 K N -0.647 119.765 120.400 0.020 0.000 2.432 191 K HA 0.037 4.357 4.320 -0.000 0.000 0.196 191 K C -0.254 176.358 176.600 0.020 0.000 1.038 191 K CA 0.119 56.418 56.287 0.020 0.000 0.986 191 K CB 0.111 32.626 32.500 0.026 0.000 0.782 191 K HN 0.295 nan 8.250 nan 0.000 0.485 192 D N 0.417 120.829 120.400 0.020 0.000 2.175 192 D HA 0.044 4.684 4.640 -0.000 0.000 0.248 192 D C 1.332 177.627 176.300 -0.007 0.000 1.047 192 D CA -0.372 53.639 54.000 0.017 0.000 0.883 192 D CB 2.027 42.846 40.800 0.032 0.000 1.180 192 D HN -0.337 nan 8.370 nan 0.000 0.438 193 V N 2.057 121.973 119.914 0.004 0.000 2.343 193 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 193 V C 2.357 178.442 176.094 -0.015 0.000 1.051 193 V CA 1.703 64.009 62.300 0.010 0.000 1.036 193 V CB -0.614 31.233 31.823 0.040 0.000 0.654 193 V HN 0.629 nan 8.190 nan 0.000 0.451 194 E N 0.838 120.986 120.200 -0.086 0.000 2.130 194 E HA -0.284 4.066 4.350 -0.000 0.000 0.196 194 E C 1.624 178.065 176.600 -0.265 0.000 0.998 194 E CA 1.875 58.084 56.400 -0.317 0.000 0.806 194 E CB -0.663 28.624 29.700 -0.688 0.000 0.738 194 E HN 0.634 nan 8.360 nan 0.000 0.459 195 N N 0.697 119.293 118.700 -0.174 0.000 2.368 195 N HA -0.052 4.688 4.740 -0.000 0.000 0.176 195 N C 2.083 177.518 175.510 -0.125 0.000 1.021 195 N CA 1.888 54.842 53.050 -0.159 0.000 0.888 195 N CB -0.300 38.119 38.487 -0.114 0.000 0.995 195 N HN 0.480 nan 8.380 nan 0.000 0.437 196 T N -0.377 114.135 114.554 -0.070 0.000 2.833 196 T HA -0.018 4.331 4.350 -0.000 0.000 0.269 196 T C 1.558 176.245 174.700 -0.022 0.000 1.054 196 T CA 0.868 62.941 62.100 -0.045 0.000 1.135 196 T CB -0.031 68.825 68.868 -0.020 0.000 0.869 196 T HN 0.016 nan 8.240 nan 0.000 0.466 197 E N 1.465 121.671 120.200 0.010 0.000 2.072 197 E HA -0.031 4.319 4.350 -0.000 0.000 0.191 197 E C 2.498 179.126 176.600 0.046 0.000 0.985 197 E CA 0.819 57.274 56.400 0.092 0.000 0.801 197 E CB -0.245 29.554 29.700 0.166 0.000 0.750 197 E HN 0.579 nan 8.360 nan 0.000 0.452 198 R N 0.090 120.548 120.500 -0.071 0.000 2.081 198 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 198 R C 2.372 178.488 176.300 -0.306 0.000 1.131 198 R CA 1.603 57.571 56.100 -0.221 0.000 0.960 198 R CB -0.312 29.747 30.300 -0.402 0.000 0.856 198 R HN 0.080 nan 8.270 nan 0.000 0.436 199 M N 0.460 119.907 119.600 -0.256 0.000 2.080 199 M HA -0.158 4.322 4.480 -0.000 0.000 0.260 199 M C 1.912 178.193 176.300 -0.032 0.000 1.068 199 M CA 1.668 56.880 55.300 -0.146 0.000 1.109 199 M CB -0.171 32.364 32.600 -0.109 0.000 1.342 199 M HN -0.043 nan 8.290 nan 0.000 0.405 200 V N -0.010 119.894 119.914 -0.017 0.000 2.287 200 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 200 V C 2.483 178.581 176.094 0.006 0.000 1.053 200 V CA 2.047 64.372 62.300 0.042 0.000 1.027 200 V CB -1.984 29.945 31.823 0.177 0.000 0.646 200 V HN 0.690 nan 8.190 nan 0.000 0.447 201 G N -1.516 107.180 108.800 -0.173 0.000 2.402 201 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.216 201 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.216 201 G C 1.538 176.463 174.900 0.041 0.000 1.162 201 G CA 1.035 45.916 45.100 -0.366 0.000 0.777 201 G HN 0.558 nan 8.290 nan 0.000 0.539 202 Y N 1.290 121.562 120.300 -0.046 0.000 2.128 202 Y HA -0.204 4.346 4.550 -0.000 0.000 0.284 202 Y C 2.974 178.917 175.900 0.071 0.000 1.154 202 Y CA 2.387 60.525 58.100 0.064 0.000 1.149 202 Y CB -0.377 38.118 38.460 0.059 0.000 0.976 202 Y HN 0.298 nan 8.280 nan 0.000 0.505 203 Q N -0.073 119.700 119.800 -0.045 0.000 2.084 203 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 203 Q C 2.315 178.271 176.000 -0.073 0.000 0.978 203 Q CA 1.852 57.557 55.803 -0.163 0.000 0.844 203 Q CB -0.295 28.314 28.738 -0.214 0.000 0.898 203 Q HN 0.675 nan 8.270 nan 0.000 0.426 204 E N 0.415 120.626 120.200 0.020 0.000 2.070 204 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 204 E C 1.875 178.577 176.600 0.170 0.000 1.004 204 E CA 1.185 57.645 56.400 0.100 0.000 0.805 204 E CB -0.090 29.697 29.700 0.144 0.000 0.744 204 E HN 0.358 nan 8.360 nan 0.000 0.451 205 A N 0.951 123.882 122.820 0.185 0.000 1.898 205 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 205 A C 2.230 179.795 177.584 -0.032 0.000 1.181 205 A CA 1.100 53.168 52.037 0.051 0.000 0.620 205 A CB -0.598 18.297 19.000 -0.176 0.000 0.819 205 A HN 0.312 nan 8.150 nan 0.000 0.442 206 L N -1.126 120.037 121.223 -0.100 0.000 2.017 206 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 206 L C 2.584 179.430 176.870 -0.041 0.000 1.073 206 L CA 1.315 56.089 54.840 -0.110 0.000 0.745 206 L CB -0.633 41.311 42.059 -0.192 0.000 0.894 206 L HN 0.452 nan 8.230 nan 0.000 0.432 207 L N 0.427 121.638 121.223 -0.020 0.000 2.042 207 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 207 L C 2.504 179.385 176.870 0.018 0.000 1.076 207 L CA 1.866 56.708 54.840 0.003 0.000 0.749 207 L CB -0.601 41.460 42.059 0.004 0.000 0.893 207 L HN 0.297 nan 8.230 nan 0.000 0.432 208 E N -0.706 119.518 120.200 0.040 0.000 2.160 208 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 208 E C 1.691 178.308 176.600 0.028 0.000 0.991 208 E CA 1.047 57.479 56.400 0.054 0.000 0.810 208 E CB -0.103 29.668 29.700 0.117 0.000 0.742 208 E HN 0.593 nan 8.360 nan 0.000 0.466 209 A N 0.545 123.369 122.820 0.008 0.000 2.308 209 A HA 0.085 4.405 4.320 -0.000 0.000 0.217 209 A C 0.719 178.299 177.584 -0.006 0.000 1.216 209 A CA 0.428 52.462 52.037 -0.006 0.000 0.864 209 A CB -0.110 18.875 19.000 -0.025 0.000 0.902 209 A HN 0.423 nan 8.150 nan 0.000 0.499 210 N N -0.745 117.954 118.700 -0.001 0.000 2.740 210 N HA -0.152 4.588 4.740 -0.000 0.000 0.248 210 N C -0.740 174.768 175.510 -0.003 0.000 1.062 210 N CA 0.711 53.762 53.050 0.001 0.000 0.704 210 N CB -1.685 36.804 38.487 0.002 0.000 0.968 210 N HN 0.549 nan 8.380 nan 0.000 0.547 211 I N 0.572 121.136 120.570 -0.010 0.000 2.339 211 I HA 0.153 4.323 4.170 -0.000 0.000 0.290 211 I C 0.882 176.998 176.117 -0.000 0.000 0.994 211 I CA -0.722 60.570 61.300 -0.013 0.000 1.191 211 I CB 1.367 39.348 38.000 -0.031 0.000 1.343 211 I HN 0.182 nan 8.210 nan 0.000 0.458 212 E N 5.697 125.902 120.200 0.009 0.000 2.384 212 E HA 0.035 4.384 4.350 -0.000 0.000 0.266 212 E C -0.835 175.794 176.600 0.049 0.000 1.012 212 E CA -0.465 55.956 56.400 0.034 0.000 0.901 212 E CB 0.804 30.517 29.700 0.021 0.000 0.967 212 E HN 0.381 nan 8.360 nan 0.000 0.435 213 F N 4.141 124.063 119.950 -0.047 0.000 2.484 213 F HA 0.136 4.663 4.527 -0.000 0.000 0.360 213 F C -0.267 175.533 175.800 0.000 0.000 1.101 213 F CA -0.070 57.905 58.000 -0.042 0.000 1.251 213 F CB 0.789 39.766 39.000 -0.038 0.000 1.132 213 F HN 0.311 nan 8.300 nan 0.000 0.570 214 D N 4.947 124.824 120.400 -0.872 0.000 2.542 214 D HA 0.114 4.754 4.640 -0.000 0.000 0.252 214 D C 0.624 176.353 176.300 -0.952 0.000 1.222 214 D CA -0.346 53.248 54.000 -0.677 0.000 0.895 214 D CB 1.048 41.676 40.800 -0.286 0.000 1.207 214 D HN 0.757 nan 8.370 nan 0.000 0.558 215 E N 2.417 122.118 120.200 -0.832 0.000 2.204 215 E HA -0.210 4.139 4.350 -0.000 0.000 0.195 215 E C 0.404 176.803 176.600 -0.335 0.000 0.990 215 E CA 0.959 57.071 56.400 -0.480 0.000 0.821 215 E CB -0.287 29.339 29.700 -0.123 0.000 0.750 215 E HN 0.426 nan 8.360 nan 0.000 0.477 216 N N 0.539 119.055 118.700 -0.306 0.000 2.512 216 N HA 0.000 4.740 4.740 -0.000 0.000 0.183 216 N C 1.193 176.464 175.510 -0.399 0.000 1.073 216 N CA 0.489 53.361 53.050 -0.295 0.000 0.911 216 N CB 0.058 38.447 38.487 -0.163 0.000 0.964 216 N HN 0.205 nan 8.380 nan 0.000 0.447 217 L N 0.380 121.421 121.223 -0.304 0.000 2.607 217 L HA 0.200 4.540 4.340 -0.000 0.000 0.228 217 L C -0.253 176.504 176.870 -0.189 0.000 1.123 217 L CA -0.053 54.708 54.840 -0.132 0.000 0.890 217 L CB 0.386 42.494 42.059 0.082 0.000 1.103 217 L HN -0.033 nan 8.230 nan 0.000 0.468 218 V N 0.417 120.099 119.914 -0.386 0.000 2.370 218 V HA 0.269 4.389 4.120 -0.000 0.000 0.279 218 V C -0.544 175.272 176.094 -0.464 0.000 1.029 218 V CA -0.210 61.942 62.300 -0.247 0.000 0.870 218 V CB 1.083 32.865 31.823 -0.068 0.000 0.984 218 V HN 0.004 nan 8.190 nan 0.000 0.451 219 F N 3.856 123.805 119.950 -0.002 0.000 2.382 219 F HA 0.487 5.014 4.527 -0.000 0.000 0.361 219 F C 0.563 176.350 175.800 -0.021 0.000 1.109 219 F CA -0.656 57.341 58.000 -0.006 0.000 1.031 219 F CB 1.189 40.186 39.000 -0.005 0.000 1.234 219 F HN 0.623 nan 8.300 nan 0.000 0.445 220 E N 0.792 121.043 120.200 0.085 0.000 2.239 220 E HA 0.717 5.067 4.350 -0.000 0.000 0.261 220 E C 0.720 177.328 176.600 0.014 0.000 1.016 220 E CA -0.888 55.527 56.400 0.024 0.000 0.882 220 E CB 1.748 31.449 29.700 0.002 0.000 1.190 220 E HN 0.728 nan 8.360 nan 0.000 0.415 221 G N 1.333 110.108 108.800 -0.042 0.000 2.137 221 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.237 221 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.237 221 G C -0.772 174.071 174.900 -0.094 0.000 1.002 221 G CA -0.049 45.057 45.100 0.010 0.000 0.702 221 G HN 0.491 nan 8.290 nan 0.000 0.515 222 N N -0.412 118.058 118.700 -0.383 0.000 2.446 222 N HA 0.635 5.375 4.740 -0.000 0.000 0.265 222 N C -0.066 175.069 175.510 -0.625 0.000 0.975 222 N CA -0.350 52.513 53.050 -0.312 0.000 0.928 222 N CB 1.359 39.762 38.487 -0.139 0.000 1.160 222 N HN 0.212 nan 8.380 nan 0.000 0.495 223 Y N -0.935 119.253 120.300 -0.186 0.000 2.460 223 Y HA 0.095 4.645 4.550 -0.000 0.000 0.276 223 Y C 1.040 176.780 175.900 -0.266 0.000 1.119 223 Y CA -0.264 57.606 58.100 -0.382 0.000 1.181 223 Y CB 0.506 38.766 38.460 -0.334 0.000 1.304 223 Y HN 0.386 nan 8.280 nan 0.000 0.536 224 S N -1.483 114.210 115.700 -0.011 0.000 2.621 224 S HA 0.278 4.748 4.470 -0.000 0.000 0.302 224 S C 0.433 175.023 174.600 -0.016 0.000 1.093 224 S CA -0.643 57.544 58.200 -0.022 0.000 1.017 224 S CB 0.901 64.131 63.200 0.050 0.000 1.077 224 S HN 0.242 nan 8.310 nan 0.000 0.517 225 Y N 0.569 120.880 120.300 0.019 0.000 2.139 225 Y HA -0.174 4.376 4.550 -0.000 0.000 0.282 225 Y C 2.744 178.643 175.900 -0.002 0.000 1.179 225 Y CA 1.910 60.017 58.100 0.011 0.000 1.161 225 Y CB -0.131 38.339 38.460 0.017 0.000 0.970 225 Y HN 0.643 nan 8.280 nan 0.000 0.511 226 E N 0.079 120.383 120.200 0.173 0.000 2.107 226 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 226 E C 2.070 178.698 176.600 0.046 0.000 0.982 226 E CA 0.902 57.355 56.400 0.089 0.000 0.809 226 E CB -0.237 29.505 29.700 0.071 0.000 0.756 226 E HN 0.638 nan 8.360 nan 0.000 0.459 227 Q N -0.320 119.503 119.800 0.039 0.000 2.124 227 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 227 Q C 2.187 178.176 176.000 -0.018 0.000 0.977 227 Q CA 1.341 57.150 55.803 0.010 0.000 0.850 227 Q CB -0.287 28.457 28.738 0.010 0.000 0.901 227 Q HN 0.282 nan 8.270 nan 0.000 0.429 228 G N 1.439 110.233 108.800 -0.011 0.000 2.440 228 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 228 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 228 G C 1.334 176.206 174.900 -0.046 0.000 1.154 228 G CA 0.617 45.698 45.100 -0.032 0.000 0.767 228 G HN 0.166 nan 8.290 nan 0.000 0.552 229 K N 0.640 121.032 120.400 -0.014 0.000 2.032 229 K HA -0.050 4.270 4.320 -0.000 0.000 0.209 229 K C 2.856 179.421 176.600 -0.057 0.000 1.048 229 K CA 1.203 57.471 56.287 -0.032 0.000 0.927 229 K CB -0.307 32.189 32.500 -0.008 0.000 0.712 229 K HN 0.290 nan 8.250 nan 0.000 0.441 230 A N 1.039 123.832 122.820 -0.045 0.000 2.119 230 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 230 A C 1.992 179.525 177.584 -0.085 0.000 1.153 230 A CA 0.812 52.819 52.037 -0.049 0.000 0.692 230 A CB -0.340 18.646 19.000 -0.024 0.000 0.799 230 A HN 0.158 nan 8.150 nan 0.000 0.458 231 L N -1.172 119.975 121.223 -0.127 0.000 2.395 231 L HA -0.048 4.292 4.340 -0.000 0.000 0.218 231 L C 2.908 179.625 176.870 -0.256 0.000 1.130 231 L CA 0.545 55.249 54.840 -0.226 0.000 0.826 231 L CB -0.344 41.535 42.059 -0.301 0.000 0.941 231 L HN 0.434 nan 8.230 nan 0.000 0.451 232 A N 0.477 123.174 122.820 -0.205 0.000 1.917 232 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 232 A C 2.092 179.560 177.584 -0.193 0.000 1.182 232 A CA 1.973 53.869 52.037 -0.236 0.000 0.633 232 A CB -0.320 18.554 19.000 -0.211 0.000 0.819 232 A HN 0.363 nan 8.150 nan 0.000 0.448 233 E N -0.524 119.597 120.200 -0.132 0.000 2.107 233 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 233 E C 2.248 178.811 176.600 -0.061 0.000 0.982 233 E CA 0.846 57.196 56.400 -0.083 0.000 0.809 233 E CB -0.114 29.554 29.700 -0.053 0.000 0.756 233 E HN 0.394 nan 8.360 nan 0.000 0.459 234 R N -0.023 120.425 120.500 -0.085 0.000 2.115 234 R HA -0.031 4.309 4.340 -0.000 0.000 0.230 234 R C 2.059 178.352 176.300 -0.013 0.000 1.111 234 R CA 0.657 56.744 56.100 -0.022 0.000 0.976 234 R CB -0.616 29.674 30.300 -0.017 0.000 0.870 234 R HN 0.200 nan 8.270 nan 0.000 0.445 235 L N 0.493 121.620 121.223 -0.160 0.000 2.044 235 L HA -0.046 4.294 4.340 -0.000 0.000 0.205 235 L C 2.432 179.339 176.870 0.062 0.000 1.075 235 L CA 1.396 56.211 54.840 -0.043 0.000 0.747 235 L CB -0.768 41.237 42.059 -0.090 0.000 0.903 235 L HN 0.039 nan 8.230 nan 0.000 0.435 236 L N -0.460 120.760 121.223 -0.004 0.000 2.056 236 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 236 L C 2.576 179.470 176.870 0.041 0.000 1.078 236 L CA 1.466 56.320 54.840 0.024 0.000 0.749 236 L CB -0.736 41.300 42.059 -0.039 0.000 0.901 236 L HN 0.455 nan 8.230 nan 0.000 0.433 237 E N 0.655 120.874 120.200 0.031 0.000 2.160 237 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 237 E C 1.834 178.468 176.600 0.057 0.000 0.991 237 E CA 1.154 57.577 56.400 0.039 0.000 0.810 237 E CB -0.208 29.513 29.700 0.034 0.000 0.742 237 E HN 0.478 nan 8.360 nan 0.000 0.466 238 R N 0.025 120.576 120.500 0.085 0.000 2.317 238 R HA 0.124 4.463 4.340 -0.000 0.000 0.208 238 R C 0.942 177.292 176.300 0.084 0.000 0.914 238 R CA 0.452 56.606 56.100 0.090 0.000 1.060 238 R CB 0.535 30.915 30.300 0.134 0.000 1.015 238 R HN 0.414 nan 8.270 nan 0.000 0.498 239 G N 1.259 110.110 108.800 0.086 0.000 2.153 239 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.252 239 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.252 239 G C 0.285 175.245 174.900 0.099 0.000 0.994 239 G CA 0.183 45.332 45.100 0.082 0.000 0.698 239 G HN 0.515 nan 8.290 nan 0.000 0.521 240 A N 0.055 122.962 122.820 0.144 0.000 2.540 240 A HA 0.593 4.913 4.320 -0.000 0.000 0.239 240 A C 1.540 179.215 177.584 0.151 0.000 1.061 240 A CA 1.610 53.737 52.037 0.149 0.000 0.758 240 A CB 0.248 19.383 19.000 0.224 0.000 0.991 240 A HN 1.626 nan 8.150 nan 0.000 0.502 241 T N -1.327 113.180 114.554 -0.078 0.000 3.044 241 T HA 0.424 4.774 4.350 -0.000 0.000 0.260 241 T C 0.389 174.551 174.700 -0.897 0.000 1.019 241 T CA 0.546 62.488 62.100 -0.263 0.000 0.921 241 T CB -0.566 68.227 68.868 -0.124 0.000 1.053 241 T HN 1.547 nan 8.240 nan 0.000 0.533 242 S N -0.245 114.917 115.700 -0.898 0.000 2.611 242 S HA 0.822 5.292 4.470 -0.000 0.000 0.268 242 S C -1.570 172.753 174.600 -0.461 0.000 1.156 242 S CA -0.698 56.941 58.200 -0.935 0.000 0.817 242 S CB 1.444 64.376 63.200 -0.446 0.000 1.122 242 S HN 1.025 nan 8.310 nan 0.000 0.466 243 A N 0.705 123.363 122.820 -0.269 0.000 2.517 243 A HA 0.727 5.047 4.320 -0.000 0.000 0.297 243 A C -1.104 176.369 177.584 -0.185 0.000 1.050 243 A CA -0.730 51.245 52.037 -0.102 0.000 0.694 243 A CB 1.452 20.491 19.000 0.065 0.000 1.277 243 A HN 1.225 nan 8.150 nan 0.000 0.400 244 V N 1.635 121.336 119.914 -0.355 0.000 2.509 244 V HA 0.583 4.703 4.120 -0.000 0.000 0.284 244 V C -0.235 175.491 176.094 -0.613 0.000 1.047 244 V CA -0.392 61.561 62.300 -0.579 0.000 0.952 244 V CB 1.369 32.581 31.823 -1.019 0.000 0.988 244 V HN 0.683 nan 8.190 nan 0.000 0.469 245 V N 3.528 123.219 119.914 -0.372 0.000 2.569 245 V HA 0.247 4.367 4.120 -0.000 0.000 0.301 245 V C 0.873 176.881 176.094 -0.143 0.000 1.044 245 V CA 0.156 62.337 62.300 -0.198 0.000 0.874 245 V CB 1.727 33.487 31.823 -0.105 0.000 1.002 245 V HN 1.004 nan 8.190 nan 0.000 0.424 246 S N 2.714 118.363 115.700 -0.085 0.000 2.383 246 S HA -0.017 4.452 4.470 -0.000 0.000 0.227 246 S C 0.684 175.066 174.600 -0.363 0.000 1.026 246 S CA 0.804 58.896 58.200 -0.180 0.000 0.981 246 S CB -0.199 62.877 63.200 -0.206 0.000 0.818 246 S HN 0.760 nan 8.310 nan 0.000 0.472 247 H N 1.447 120.428 119.070 -0.148 0.000 2.459 247 H HA 0.332 4.888 4.556 -0.000 0.000 0.332 247 H C 0.037 175.270 175.328 -0.158 0.000 1.094 247 H CA -0.517 55.418 56.048 -0.189 0.000 1.224 247 H CB 1.437 31.084 29.762 -0.191 0.000 1.449 247 H HN 0.216 nan 8.280 nan 0.000 0.484 248 D N 1.533 121.897 120.400 -0.059 0.000 2.144 248 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 248 D C 1.949 178.203 176.300 -0.076 0.000 0.984 248 D CA 1.834 55.807 54.000 -0.045 0.000 0.834 248 D CB -0.083 40.709 40.800 -0.014 0.000 0.955 248 D HN 0.662 nan 8.370 nan 0.000 0.465 249 T N -0.856 113.585 114.554 -0.188 0.000 2.788 249 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 249 T C 2.259 176.814 174.700 -0.242 0.000 1.044 249 T CA 0.997 62.814 62.100 -0.471 0.000 1.139 249 T CB -0.753 67.634 68.868 -0.801 0.000 0.867 249 T HN -0.013 nan 8.240 nan 0.000 0.454 250 V N 2.253 122.096 119.914 -0.119 0.000 2.358 250 V HA -0.043 4.077 4.120 -0.000 0.000 0.246 250 V C 3.257 179.341 176.094 -0.018 0.000 1.047 250 V CA 1.522 63.791 62.300 -0.051 0.000 1.035 250 V CB -1.461 30.336 31.823 -0.044 0.000 0.658 250 V HN 0.675 nan 8.190 nan 0.000 0.452 251 A N -0.193 122.617 122.820 -0.017 0.000 1.902 251 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 251 A C 2.394 179.999 177.584 0.035 0.000 1.181 251 A CA 1.983 54.019 52.037 -0.001 0.000 0.623 251 A CB -0.636 18.358 19.000 -0.011 0.000 0.818 251 A HN 0.331 nan 8.150 nan 0.000 0.443 252 V N -0.140 119.816 119.914 0.071 0.000 2.358 252 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 252 V C 2.810 178.997 176.094 0.154 0.000 1.047 252 V CA 1.925 64.310 62.300 0.142 0.000 1.035 252 V CB -1.377 30.599 31.823 0.256 0.000 0.658 252 V HN 0.608 nan 8.190 nan 0.000 0.452 253 G N -0.229 108.685 108.800 0.189 0.000 2.421 253 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 253 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 253 G C 1.592 176.514 174.900 0.038 0.000 1.171 253 G CA 1.164 46.350 45.100 0.143 0.000 0.775 253 G HN 0.428 nan 8.290 nan 0.000 0.543 254 L N 0.101 121.326 121.223 0.003 0.000 2.012 254 L HA 0.010 4.350 4.340 -0.000 0.000 0.210 254 L C 2.578 179.408 176.870 -0.068 0.000 1.073 254 L CA 1.644 56.448 54.840 -0.060 0.000 0.748 254 L CB -0.572 41.445 42.059 -0.069 0.000 0.891 254 L HN 0.202 nan 8.230 nan 0.000 0.431 255 L N -0.997 120.216 121.223 -0.017 0.000 2.012 255 L HA -0.211 4.128 4.340 -0.000 0.000 0.210 255 L C 2.516 179.379 176.870 -0.012 0.000 1.073 255 L CA 2.183 57.019 54.840 -0.008 0.000 0.748 255 L CB -0.992 41.084 42.059 0.029 0.000 0.891 255 L HN 0.324 nan 8.230 nan 0.000 0.431 256 S N -0.298 115.408 115.700 0.009 0.000 2.370 256 S HA -0.178 4.292 4.470 -0.000 0.000 0.226 256 S C 2.077 176.663 174.600 -0.022 0.000 1.033 256 S CA 1.157 59.360 58.200 0.006 0.000 1.011 256 S CB -0.625 62.585 63.200 0.016 0.000 0.852 256 S HN 0.697 nan 8.310 nan 0.000 0.457 257 A N 1.701 124.494 122.820 -0.044 0.000 1.902 257 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 257 A C 2.132 179.659 177.584 -0.095 0.000 1.181 257 A CA 1.376 53.372 52.037 -0.069 0.000 0.623 257 A CB -0.505 18.442 19.000 -0.087 0.000 0.818 257 A HN 0.353 nan 8.150 nan 0.000 0.443 258 M N -0.975 118.547 119.600 -0.131 0.000 2.086 258 M HA -0.106 4.374 4.480 -0.000 0.000 0.261 258 M C 2.236 178.488 176.300 -0.080 0.000 1.067 258 M CA 1.392 56.597 55.300 -0.158 0.000 1.116 258 M CB -1.170 31.296 32.600 -0.224 0.000 1.348 258 M HN 0.342 nan 8.290 nan 0.000 0.407 259 M N -0.171 119.404 119.600 -0.043 0.000 2.117 259 M HA -0.184 4.296 4.480 -0.000 0.000 0.262 259 M C 1.706 177.999 176.300 -0.011 0.000 1.065 259 M CA 1.411 56.706 55.300 -0.009 0.000 1.114 259 M CB -1.517 31.094 32.600 0.019 0.000 1.361 259 M HN 0.238 nan 8.290 nan 0.000 0.408 260 D N 0.691 121.079 120.400 -0.020 0.000 2.158 260 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 260 D C 1.712 177.995 176.300 -0.027 0.000 0.995 260 D CA 1.204 55.190 54.000 -0.022 0.000 0.846 260 D CB 0.034 40.817 40.800 -0.028 0.000 0.941 260 D HN 0.395 nan 8.370 nan 0.000 0.456 261 K N -0.867 119.508 120.400 -0.041 0.000 2.426 261 K HA 0.120 4.440 4.320 -0.000 0.000 0.193 261 K C 1.129 177.711 176.600 -0.030 0.000 1.028 261 K CA 0.518 56.779 56.287 -0.043 0.000 1.047 261 K CB 0.642 33.102 32.500 -0.067 0.000 0.821 261 K HN 0.134 nan 8.250 nan 0.000 0.513 262 G N 1.361 110.149 108.800 -0.021 0.000 2.136 262 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.242 262 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.242 262 G C 0.083 174.978 174.900 -0.007 0.000 0.989 262 G CA -0.047 45.048 45.100 -0.009 0.000 0.682 262 G HN 0.107 nan 8.290 nan 0.000 0.522 263 V N 0.365 120.267 119.914 -0.020 0.000 2.614 263 V HA 0.328 4.448 4.120 -0.000 0.000 0.291 263 V C 0.937 177.041 176.094 0.017 0.000 1.049 263 V CA -0.060 62.236 62.300 -0.008 0.000 1.038 263 V CB 1.408 33.201 31.823 -0.050 0.000 0.980 263 V HN 0.341 nan 8.190 nan 0.000 0.481 264 K N 3.431 123.854 120.400 0.039 0.000 2.312 264 K HA 0.484 4.803 4.320 -0.000 0.000 0.287 264 K C -0.866 175.772 176.600 0.063 0.000 1.062 264 K CA -0.127 56.185 56.287 0.042 0.000 0.934 264 K CB 1.177 33.698 32.500 0.035 0.000 1.027 264 K HN 0.481 nan 8.250 nan 0.000 0.478 265 V N 5.967 125.910 119.914 0.047 0.000 2.448 265 V HA 0.240 4.360 4.120 -0.000 0.000 0.295 265 V C -1.623 174.479 176.094 0.012 0.000 1.025 265 V CA -1.304 61.028 62.300 0.053 0.000 0.859 265 V CB 1.690 33.546 31.823 0.055 0.000 0.988 265 V HN 0.783 nan 8.190 nan 0.000 0.431 266 P HA 0.141 nan 4.420 nan 0.000 0.255 266 P C 0.732 178.039 177.300 0.012 0.000 1.248 266 P CA 0.131 63.239 63.100 0.013 0.000 0.807 266 P CB 0.733 32.426 31.700 -0.013 0.000 1.150 267 E N 0.641 120.851 120.200 0.018 0.000 2.058 267 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 267 E C 1.303 177.916 176.600 0.022 0.000 0.997 267 E CA 1.522 57.930 56.400 0.014 0.000 0.801 267 E CB -0.303 29.407 29.700 0.016 0.000 0.746 267 E HN 0.250 nan 8.360 nan 0.000 0.450 268 D N -1.876 118.556 120.400 0.054 0.000 2.423 268 D HA 0.145 4.785 4.640 -0.000 0.000 0.212 268 D C -0.533 175.852 176.300 0.141 0.000 1.060 268 D CA 0.220 54.266 54.000 0.078 0.000 0.872 268 D CB 0.604 41.454 40.800 0.083 0.000 1.012 268 D HN 0.006 nan 8.370 nan 0.000 0.503 269 F N 1.051 120.991 119.950 -0.018 0.000 2.581 269 F HA 0.302 4.829 4.527 -0.000 0.000 0.311 269 F C -1.068 174.715 175.800 -0.028 0.000 1.113 269 F CA -0.686 57.300 58.000 -0.023 0.000 0.935 269 F CB 2.046 41.031 39.000 -0.026 0.000 1.232 269 F HN -0.399 nan 8.300 nan 0.000 0.445 270 E N 5.909 125.919 120.200 -0.318 0.000 2.238 270 E HA 0.630 4.980 4.350 -0.000 0.000 0.267 270 E C -1.302 175.221 176.600 -0.128 0.000 0.887 270 E CA -0.831 55.481 56.400 -0.146 0.000 0.769 270 E CB 3.134 32.728 29.700 -0.176 0.000 1.187 270 E HN 0.464 nan 8.360 nan 0.000 0.416 271 I N 3.131 123.702 120.570 0.001 0.000 2.533 271 I HA 0.423 4.593 4.170 -0.000 0.000 0.290 271 I C -0.761 175.338 176.117 -0.030 0.000 1.056 271 I CA -0.673 60.639 61.300 0.020 0.000 1.057 271 I CB 1.774 39.835 38.000 0.103 0.000 1.240 271 I HN 0.340 nan 8.210 nan 0.000 0.423 272 I N 4.246 124.775 120.570 -0.069 0.000 2.418 272 I HA 0.307 4.477 4.170 -0.000 0.000 0.287 272 I C 0.158 176.220 176.117 -0.091 0.000 1.008 272 I CA -0.267 60.988 61.300 -0.075 0.000 1.104 272 I CB 2.027 39.971 38.000 -0.094 0.000 1.264 272 I HN 0.525 nan 8.210 nan 0.000 0.438 273 S N 3.341 119.006 115.700 -0.059 0.000 2.681 273 S HA 0.517 4.987 4.470 -0.000 0.000 0.270 273 S C 1.057 175.613 174.600 -0.073 0.000 1.209 273 S CA 0.035 58.197 58.200 -0.063 0.000 0.988 273 S CB 1.489 64.671 63.200 -0.030 0.000 1.006 273 S HN 0.800 nan 8.310 nan 0.000 0.558 274 G N -0.278 108.473 108.800 -0.082 0.000 2.921 274 G HA2 0.463 4.423 3.960 -0.000 0.000 0.213 274 G HA3 0.463 4.423 3.960 -0.000 0.000 0.213 274 G C 0.678 175.547 174.900 -0.053 0.000 1.143 274 G CA 0.532 45.581 45.100 -0.084 0.000 0.764 274 G HN 0.911 nan 8.290 nan 0.000 0.542 275 A N -0.199 122.606 122.820 -0.025 0.000 2.150 275 A HA 0.384 4.704 4.320 -0.000 0.000 0.191 275 A C 0.856 178.463 177.584 0.039 0.000 1.591 275 A CA 0.809 52.878 52.037 0.054 0.000 1.142 275 A CB -0.007 19.106 19.000 0.189 0.000 1.326 275 A HN 0.446 nan 8.150 nan 0.000 0.470 276 N N 0.599 119.313 118.700 0.023 0.000 2.708 276 N HA -0.149 4.590 4.740 -0.000 0.000 0.255 276 N C 0.073 175.620 175.510 0.061 0.000 1.046 276 N CA 0.812 53.883 53.050 0.036 0.000 0.715 276 N CB -1.615 36.877 38.487 0.008 0.000 0.895 276 N HN 0.827 nan 8.380 nan 0.000 0.545 277 S N -0.283 115.468 115.700 0.085 0.000 2.634 277 S HA 0.511 4.981 4.470 -0.000 0.000 0.261 277 S C -1.151 173.479 174.600 0.050 0.000 1.271 277 S CA -0.614 57.638 58.200 0.086 0.000 0.985 277 S CB 1.178 64.461 63.200 0.139 0.000 0.968 277 S HN 0.091 nan 8.310 nan 0.000 0.568 278 P HA -0.136 nan 4.420 nan 0.000 0.216 278 P C 1.591 178.875 177.300 -0.027 0.000 1.150 278 P CA 1.333 64.408 63.100 -0.042 0.000 0.843 278 P CB -0.421 31.348 31.700 0.116 0.000 0.787 279 I N -2.711 117.956 120.570 0.162 0.000 2.567 279 I HA -0.177 3.993 4.170 -0.000 0.000 0.257 279 I C 1.861 178.073 176.117 0.158 0.000 1.184 279 I CA 2.040 63.490 61.300 0.250 0.000 1.451 279 I CB -1.663 36.495 38.000 0.263 0.000 1.089 279 I HN -0.028 nan 8.210 nan 0.000 0.441 280 T N -1.665 112.935 114.554 0.076 0.000 2.904 280 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 280 T C 1.835 176.544 174.700 0.015 0.000 1.059 280 T CA 1.080 63.212 62.100 0.053 0.000 1.137 280 T CB -0.397 68.495 68.868 0.041 0.000 0.879 280 T HN 0.548 nan 8.240 nan 0.000 0.467 281 Q N -0.511 119.238 119.800 -0.084 0.000 2.245 281 Q HA 0.050 4.390 4.340 -0.000 0.000 0.201 281 Q C 1.339 177.246 176.000 -0.155 0.000 0.955 281 Q CA 0.872 56.571 55.803 -0.174 0.000 0.870 281 Q CB -0.059 28.479 28.738 -0.334 0.000 0.945 281 Q HN 0.653 nan 8.270 nan 0.000 0.461 282 Y N -0.078 120.274 120.300 0.087 0.000 2.511 282 Y HA 0.075 4.625 4.550 -0.000 0.000 0.279 282 Y C 1.324 177.287 175.900 0.105 0.000 1.157 282 Y CA 0.206 58.358 58.100 0.088 0.000 1.300 282 Y CB -0.034 38.473 38.460 0.078 0.000 1.052 282 Y HN -0.101 nan 8.280 nan 0.000 0.529 283 T N -0.492 114.194 114.554 0.220 0.000 2.788 283 T HA 0.259 4.608 4.350 -0.000 0.000 0.287 283 T C -1.507 173.323 174.700 0.218 0.000 1.007 283 T CA -0.030 62.185 62.100 0.191 0.000 1.005 283 T CB 0.479 69.430 68.868 0.138 0.000 1.012 283 T HN 0.189 nan 8.240 nan 0.000 0.530 284 Y N 2.628 122.965 120.300 0.062 0.000 2.358 284 Y HA 0.414 4.964 4.550 -0.000 0.000 0.324 284 Y C -2.222 173.699 175.900 0.036 0.000 1.123 284 Y CA -1.964 56.163 58.100 0.046 0.000 1.067 284 Y CB 1.284 39.769 38.460 0.042 0.000 1.230 284 Y HN 0.598 nan 8.280 nan 0.000 0.429 285 P HA 0.037 nan 4.420 nan 0.000 0.267 285 P C -0.374 176.791 177.300 -0.226 0.000 1.201 285 P CA 0.089 62.887 63.100 -0.504 0.000 0.775 285 P CB 0.431 31.963 31.700 -0.281 0.000 0.854 286 T N -0.256 114.163 114.554 -0.225 0.000 2.930 286 T HA 0.261 4.611 4.350 -0.000 0.000 0.306 286 T C 0.348 175.023 174.700 -0.041 0.000 1.045 286 T CA -0.676 61.382 62.100 -0.070 0.000 1.134 286 T CB 0.243 69.081 68.868 -0.049 0.000 0.961 286 T HN 0.237 nan 8.240 nan 0.000 0.545 287 L N 3.167 124.390 121.223 0.000 0.000 2.255 287 L HA 0.246 4.586 4.340 -0.000 0.000 0.289 287 L C 0.762 177.645 176.870 0.022 0.000 1.046 287 L CA -0.674 54.172 54.840 0.011 0.000 0.816 287 L CB 0.887 42.961 42.059 0.026 0.000 1.197 287 L HN 0.863 nan 8.230 nan 0.000 0.427 288 T N 2.210 116.773 114.554 0.015 0.000 2.908 288 T HA 0.097 4.447 4.350 -0.000 0.000 0.301 288 T C 0.115 174.825 174.700 0.018 0.000 1.019 288 T CA 0.428 62.546 62.100 0.029 0.000 1.152 288 T CB 0.586 69.460 68.868 0.009 0.000 0.966 288 T HN 0.576 nan 8.240 nan 0.000 0.540 289 S N 1.889 117.606 115.700 0.029 0.000 2.537 289 S HA 0.432 4.902 4.470 -0.000 0.000 0.270 289 S C -0.624 173.933 174.600 -0.072 0.000 1.142 289 S CA -0.830 57.361 58.200 -0.015 0.000 0.870 289 S CB 1.174 64.374 63.200 0.000 0.000 1.112 289 S HN 0.453 nan 8.310 nan 0.000 0.466 290 V N 4.367 124.233 119.914 -0.080 0.000 2.485 290 V HA 0.141 4.261 4.120 -0.000 0.000 0.287 290 V C 0.555 176.542 176.094 -0.179 0.000 1.022 290 V CA -0.114 62.123 62.300 -0.105 0.000 1.067 290 V CB 0.082 31.861 31.823 -0.073 0.000 0.967 290 V HN 0.788 nan 8.190 nan 0.000 0.479 291 N N 5.162 123.648 118.700 -0.357 0.000 2.439 291 N HA 0.135 4.875 4.740 -0.000 0.000 0.243 291 N C -0.094 175.320 175.510 -0.160 0.000 1.088 291 N CA -0.067 52.743 53.050 -0.400 0.000 0.940 291 N CB 0.438 38.340 38.487 -0.973 0.000 1.180 291 N HN 0.713 nan 8.380 nan 0.000 0.505 292 Q N 3.570 123.330 119.800 -0.066 0.000 2.304 292 Q HA 0.213 4.553 4.340 -0.000 0.000 0.260 292 Q C -1.992 173.995 176.000 -0.022 0.000 0.965 292 Q CA -1.683 54.109 55.803 -0.018 0.000 0.898 292 Q CB 0.947 29.708 28.738 0.037 0.000 1.196 292 Q HN 0.531 nan 8.270 nan 0.000 0.402 293 P HA 0.030 nan 4.420 nan 0.000 0.252 293 P C 0.159 177.465 177.300 0.010 0.000 1.727 293 P CA 0.177 63.291 63.100 0.022 0.000 1.134 293 P CB 0.091 31.814 31.700 0.038 0.000 1.876 294 L N 1.353 122.563 121.223 -0.021 0.000 2.017 294 L HA -0.212 4.127 4.340 -0.000 0.000 0.208 294 L C 2.379 179.230 176.870 -0.032 0.000 1.073 294 L CA 1.693 56.471 54.840 -0.104 0.000 0.745 294 L CB -1.080 40.868 42.059 -0.185 0.000 0.894 294 L HN 0.187 nan 8.230 nan 0.000 0.432 295 Y N 1.329 121.593 120.300 -0.061 0.000 2.128 295 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 295 Y C 2.339 178.225 175.900 -0.023 0.000 1.154 295 Y CA 1.917 59.997 58.100 -0.035 0.000 1.149 295 Y CB -0.127 38.321 38.460 -0.019 0.000 0.976 295 Y HN 0.234 nan 8.280 nan 0.000 0.505 296 D N 0.027 120.496 120.400 0.116 0.000 2.183 296 D HA -0.142 4.498 4.640 -0.000 0.000 0.203 296 D C 2.317 178.598 176.300 -0.033 0.000 0.969 296 D CA 1.081 55.108 54.000 0.046 0.000 0.842 296 D CB -0.370 40.489 40.800 0.097 0.000 0.957 296 D HN 0.411 nan 8.370 nan 0.000 0.484 297 L N 0.725 121.927 121.223 -0.036 0.000 2.043 297 L HA -0.150 4.189 4.340 -0.000 0.000 0.212 297 L C 2.553 179.390 176.870 -0.056 0.000 1.075 297 L CA 1.645 56.464 54.840 -0.035 0.000 0.752 297 L CB -0.736 41.301 42.059 -0.037 0.000 0.891 297 L HN 0.109 nan 8.230 nan 0.000 0.432 298 G N -0.894 107.834 108.800 -0.122 0.000 2.394 298 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.214 298 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.214 298 G C 1.775 176.581 174.900 -0.156 0.000 1.176 298 G CA 0.714 45.731 45.100 -0.138 0.000 0.786 298 G HN 0.459 nan 8.290 nan 0.000 0.533 299 A N 0.261 122.928 122.820 -0.256 0.000 1.865 299 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 299 A C 2.597 180.145 177.584 -0.060 0.000 1.191 299 A CA 2.028 53.949 52.037 -0.194 0.000 0.623 299 A CB -0.796 18.068 19.000 -0.226 0.000 0.826 299 A HN 0.274 nan 8.150 nan 0.000 0.444 300 V N -0.197 119.696 119.914 -0.035 0.000 2.427 300 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 300 V C 3.020 179.128 176.094 0.023 0.000 1.051 300 V CA 1.805 64.109 62.300 0.008 0.000 1.048 300 V CB -1.226 30.605 31.823 0.013 0.000 0.666 300 V HN 0.632 nan 8.190 nan 0.000 0.456 301 A N -0.437 122.392 122.820 0.014 0.000 1.877 301 A HA -0.266 4.053 4.320 -0.000 0.000 0.216 301 A C 2.156 179.771 177.584 0.052 0.000 1.186 301 A CA 2.411 54.470 52.037 0.037 0.000 0.620 301 A CB -0.527 18.495 19.000 0.038 0.000 0.822 301 A HN 0.454 nan 8.150 nan 0.000 0.443 302 M N -0.307 119.319 119.600 0.043 0.000 2.254 302 M HA -0.009 4.471 4.480 -0.000 0.000 0.265 302 M C 1.970 178.357 176.300 0.146 0.000 1.066 302 M CA 1.348 56.700 55.300 0.086 0.000 1.123 302 M CB -0.472 32.162 32.600 0.057 0.000 1.388 302 M HN 0.377 nan 8.290 nan 0.000 0.425 303 R N -0.801 119.774 120.500 0.125 0.000 2.115 303 R HA -0.104 4.236 4.340 -0.000 0.000 0.230 303 R C 1.997 178.358 176.300 0.102 0.000 1.111 303 R CA 1.314 57.510 56.100 0.159 0.000 0.976 303 R CB -0.668 29.705 30.300 0.121 0.000 0.870 303 R HN 0.345 nan 8.270 nan 0.000 0.445 304 L N 0.707 121.975 121.223 0.075 0.000 2.072 304 L HA -0.067 4.273 4.340 -0.000 0.000 0.205 304 L C 1.932 178.834 176.870 0.053 0.000 1.079 304 L CA 1.432 56.305 54.840 0.055 0.000 0.752 304 L CB -0.489 41.599 42.059 0.049 0.000 0.906 304 L HN 0.088 nan 8.230 nan 0.000 0.436 305 L N -0.836 120.428 121.223 0.068 0.000 2.093 305 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 305 L C 2.262 179.164 176.870 0.054 0.000 1.085 305 L CA 2.246 57.123 54.840 0.061 0.000 0.755 305 L CB -1.064 41.039 42.059 0.072 0.000 0.904 305 L HN 0.308 nan 8.230 nan 0.000 0.435 306 T N -0.253 114.352 114.554 0.086 0.000 2.720 306 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 306 T C 1.880 176.573 174.700 -0.011 0.000 1.037 306 T CA 1.860 63.992 62.100 0.053 0.000 1.144 306 T CB -0.162 68.705 68.868 -0.001 0.000 0.864 306 T HN 0.371 nan 8.240 nan 0.000 0.444 307 K N 0.629 121.027 120.400 -0.003 0.000 2.032 307 K HA -0.017 4.303 4.320 -0.000 0.000 0.209 307 K C 2.296 178.891 176.600 -0.009 0.000 1.048 307 K CA 1.181 57.462 56.287 -0.010 0.000 0.927 307 K CB -0.424 32.079 32.500 0.005 0.000 0.712 307 K HN 0.308 nan 8.250 nan 0.000 0.441 308 L N 0.427 121.651 121.223 0.001 0.000 2.046 308 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 308 L C 2.616 179.477 176.870 -0.015 0.000 1.077 308 L CA 1.170 56.009 54.840 -0.002 0.000 0.747 308 L CB -0.407 41.657 42.059 0.008 0.000 0.896 308 L HN 0.248 nan 8.230 nan 0.000 0.432 309 M N -0.400 119.186 119.600 -0.024 0.000 2.117 309 M HA -0.188 4.291 4.480 -0.000 0.000 0.262 309 M C 2.086 178.352 176.300 -0.056 0.000 1.065 309 M CA 1.689 56.958 55.300 -0.052 0.000 1.114 309 M CB -0.269 32.280 32.600 -0.085 0.000 1.361 309 M HN 0.233 nan 8.290 nan 0.000 0.408 310 L N 0.187 121.381 121.223 -0.048 0.000 2.622 310 L HA -0.065 4.275 4.340 -0.000 0.000 0.233 310 L C 0.278 177.130 176.870 -0.032 0.000 1.156 310 L CA 0.337 55.151 54.840 -0.043 0.000 0.866 310 L CB -0.584 41.447 42.059 -0.047 0.000 0.980 310 L HN 0.329 nan 8.230 nan 0.000 0.448 311 K N 0.826 121.210 120.400 -0.027 0.000 3.244 311 K HA -0.172 4.148 4.320 -0.000 0.000 0.270 311 K C -0.429 176.162 176.600 -0.015 0.000 1.016 311 K CA 0.525 56.801 56.287 -0.019 0.000 0.754 311 K CB -1.494 30.995 32.500 -0.019 0.000 1.326 311 K HN 0.493 nan 8.250 nan 0.000 0.465 312 E N 0.813 121.005 120.200 -0.014 0.000 2.204 312 E HA 0.183 4.533 4.350 -0.000 0.000 0.276 312 E C -0.360 176.237 176.600 -0.004 0.000 0.974 312 E CA -0.995 55.400 56.400 -0.010 0.000 0.815 312 E CB 1.133 30.826 29.700 -0.012 0.000 1.119 312 E HN 0.059 nan 8.360 nan 0.000 0.393 313 D N 1.616 122.014 120.400 -0.002 0.000 2.425 313 D HA 0.073 4.713 4.640 -0.000 0.000 0.247 313 D C -0.795 175.507 176.300 0.004 0.000 1.147 313 D CA 0.318 54.318 54.000 0.001 0.000 0.879 313 D CB 1.248 42.048 40.800 0.001 0.000 1.179 313 D HN 0.014 nan 8.370 nan 0.000 0.456 314 V N 4.819 124.737 119.914 0.006 0.000 2.350 314 V HA 0.017 4.137 4.120 -0.000 0.000 0.285 314 V C 1.430 177.529 176.094 0.009 0.000 1.014 314 V CA -0.617 61.689 62.300 0.010 0.000 0.831 314 V CB 1.623 33.454 31.823 0.014 0.000 1.000 314 V HN 0.522 nan 8.190 nan 0.000 0.433 315 E N 4.175 124.380 120.200 0.009 0.000 2.047 315 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 315 E C 0.801 177.407 176.600 0.010 0.000 0.987 315 E CA 0.892 57.296 56.400 0.008 0.000 0.799 315 E CB 0.291 29.995 29.700 0.007 0.000 0.752 315 E HN 0.632 nan 8.360 nan 0.000 0.449 316 Q N 1.648 121.455 119.800 0.012 0.000 2.341 316 Q HA 0.200 4.539 4.340 -0.000 0.000 0.268 316 Q C -0.434 175.577 176.000 0.018 0.000 1.013 316 Q CA -0.279 55.533 55.803 0.014 0.000 0.798 316 Q CB 1.273 30.019 28.738 0.013 0.000 1.253 316 Q HN 0.187 nan 8.270 nan 0.000 0.457 317 N N 2.103 120.816 118.700 0.021 0.000 2.325 317 N HA 0.006 4.746 4.740 -0.000 0.000 0.182 317 N C -0.514 175.016 175.510 0.033 0.000 1.088 317 N CA 0.196 53.262 53.050 0.026 0.000 0.879 317 N CB 0.494 38.996 38.487 0.025 0.000 0.983 317 N HN 0.416 nan 8.380 nan 0.000 0.471 318 Q N 1.237 121.056 119.800 0.031 0.000 2.569 318 Q HA 0.316 4.656 4.340 -0.000 0.000 0.226 318 Q C -0.597 175.421 176.000 0.031 0.000 1.136 318 Q CA -0.026 55.799 55.803 0.037 0.000 0.947 318 Q CB 1.120 29.879 28.738 0.035 0.000 1.218 318 Q HN 0.380 nan 8.270 nan 0.000 0.547 319 L N 1.375 122.618 121.223 0.033 0.000 2.334 319 L HA 0.529 4.869 4.340 -0.000 0.000 0.277 319 L C -0.004 176.875 176.870 0.016 0.000 1.075 319 L CA -0.939 53.915 54.840 0.024 0.000 0.804 319 L CB 1.261 43.336 42.059 0.027 0.000 1.174 319 L HN 0.086 nan 8.230 nan 0.000 0.438 320 V N 4.613 124.531 119.914 0.006 0.000 2.443 320 V HA 0.398 4.517 4.120 -0.000 0.000 0.293 320 V C 0.081 176.172 176.094 -0.004 0.000 1.021 320 V CA -0.432 61.862 62.300 -0.011 0.000 0.848 320 V CB 1.788 33.605 31.823 -0.011 0.000 0.998 320 V HN 0.527 nan 8.190 nan 0.000 0.424 321 L N 2.857 124.074 121.223 -0.010 0.000 2.360 321 L HA 0.573 4.912 4.340 -0.000 0.000 0.271 321 L C 0.019 176.902 176.870 0.021 0.000 1.057 321 L CA -0.801 54.041 54.840 0.005 0.000 0.803 321 L CB 1.349 43.411 42.059 0.006 0.000 1.207 321 L HN 0.510 nan 8.230 nan 0.000 0.445 322 D N 0.476 120.887 120.400 0.019 0.000 2.399 322 D HA 0.185 4.825 4.640 -0.000 0.000 0.241 322 D C -0.144 176.174 176.300 0.031 0.000 1.133 322 D CA 0.263 54.265 54.000 0.004 0.000 0.890 322 D CB 0.593 41.375 40.800 -0.030 0.000 1.201 322 D HN 0.451 nan 8.370 nan 0.000 0.432 323 H N -1.314 117.723 119.070 -0.054 0.000 2.855 323 H HA 0.674 5.230 4.556 -0.000 0.000 0.363 323 H C -0.757 174.519 175.328 -0.086 0.000 1.185 323 H CA -0.766 55.230 56.048 -0.086 0.000 1.174 323 H CB 1.611 31.316 29.762 -0.096 0.000 1.857 323 H HN 0.310 nan 8.280 nan 0.000 0.565 324 E N 0.523 120.647 120.200 -0.127 0.000 2.410 324 E HA 0.499 4.849 4.350 -0.000 0.000 0.269 324 E C -0.636 175.866 176.600 -0.163 0.000 0.937 324 E CA -0.973 55.329 56.400 -0.164 0.000 0.793 324 E CB 3.007 32.637 29.700 -0.117 0.000 1.314 324 E HN 0.414 nan 8.360 nan 0.000 0.447 325 I N 1.868 122.395 120.570 -0.071 0.000 2.354 325 I HA 0.282 4.452 4.170 -0.000 0.000 0.292 325 I C -0.981 175.182 176.117 0.078 0.000 0.989 325 I CA -0.692 60.578 61.300 -0.050 0.000 1.188 325 I CB 0.603 38.619 38.000 0.027 0.000 1.342 325 I HN 0.272 nan 8.210 nan 0.000 0.457 326 F N 3.884 123.844 119.950 0.016 0.000 2.371 326 F HA 0.283 4.810 4.527 -0.000 0.000 0.363 326 F C 0.763 176.558 175.800 -0.008 0.000 1.122 326 F CA -0.972 57.028 58.000 0.000 0.000 1.129 326 F CB 0.940 39.938 39.000 -0.004 0.000 1.173 326 F HN 0.290 nan 8.300 nan 0.000 0.489 327 S N 5.299 121.104 115.700 0.174 0.000 2.505 327 S HA 0.563 5.033 4.470 -0.000 0.000 0.276 327 S C 0.542 175.171 174.600 0.049 0.000 1.274 327 S CA -0.540 57.707 58.200 0.079 0.000 1.053 327 S CB 0.915 64.142 63.200 0.046 0.000 0.919 327 S HN 0.566 nan 8.310 nan 0.000 0.490 328 R N 1.428 121.945 120.500 0.028 0.000 3.416 328 R HA 0.489 4.829 4.340 -0.000 0.000 0.236 328 R C 0.551 176.836 176.300 -0.025 0.000 1.576 328 R CA -1.037 55.063 56.100 -0.000 0.000 1.011 328 R CB 0.202 30.507 30.300 0.007 0.000 1.670 328 R HN 0.267 nan 8.270 nan 0.000 0.519 329 R N 0.810 121.278 120.500 -0.055 0.000 2.297 329 R HA 0.034 4.374 4.340 -0.000 0.000 0.197 329 R C 1.600 177.860 176.300 -0.067 0.000 0.943 329 R CA 0.794 56.846 56.100 -0.080 0.000 1.038 329 R CB -0.108 30.099 30.300 -0.155 0.000 0.957 329 R HN 0.609 nan 8.270 nan 0.000 0.484 330 S N -0.563 115.110 115.700 -0.045 0.000 2.593 330 S HA -0.002 4.468 4.470 -0.000 0.000 0.217 330 S C 0.855 175.446 174.600 -0.017 0.000 0.966 330 S CA -0.067 58.120 58.200 -0.022 0.000 0.914 330 S CB -0.074 63.123 63.200 -0.005 0.000 0.776 330 S HN 0.238 nan 8.310 nan 0.000 0.523 331 T N -1.051 113.488 114.554 -0.024 0.000 2.924 331 T HA 0.567 4.917 4.350 -0.000 0.000 0.291 331 T C -0.494 174.189 174.700 -0.028 0.000 1.045 331 T CA -1.053 61.028 62.100 -0.031 0.000 1.015 331 T CB 1.736 70.584 68.868 -0.032 0.000 1.103 331 T HN 0.083 nan 8.240 nan 0.000 0.496 332 K N 0.000 120.381 120.400 -0.032 0.000 2.780 332 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 332 K CA 0.000 56.272 56.287 -0.026 0.000 0.838 332 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543