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 1w4t_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMTPLTPEQT HAYLHHIGID DPGPPSLANL DRLIDAHLRR VAFENLDVLL DATA SEQUENCE DRPIEIDADK VFAKVVEGSR GGYCFELNSL FARLLLALGY ELELLVARVR DATA SEQUENCE WGLPDDAPLT QQSHLMLRLY LAEGEFLVDV GFGSANPPRA LPLPGDEADA DATA SEQUENCE GQVHCVRLVD PHAGLYESAV RGRSGWLPLY RFDLRPQLWI DYIPRNWYTS DATA SEQUENCE THPHSVFRQG LKAAITEGDL RLTLADGLFG QRAGNGETLQ RQLRDVEELL DATA SEQUENCE DILQTRFRLR LDPASEVPAL ARRLAGLI 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.372 175.328 0.074 0.000 0.993 0 H CA 0.000 56.188 56.048 0.233 0.000 1.023 0 H CB 0.000 29.831 29.762 0.115 0.000 1.292 1 M N 4.007 123.601 119.600 -0.009 0.000 2.725 1 M HA 0.435 4.915 4.480 0.000 0.000 0.322 1 M C 0.387 176.619 176.300 -0.112 0.000 1.393 1 M CA -0.329 54.845 55.300 -0.210 0.000 1.452 1 M CB -0.562 31.929 32.600 -0.182 0.000 1.242 1 M HN 0.987 nan 8.290 nan 0.000 0.487 2 T N 2.713 117.200 114.554 -0.111 0.000 2.925 2 T HA 0.819 5.169 4.350 0.000 0.000 0.285 2 T C -2.641 172.005 174.700 -0.090 0.000 1.021 2 T CA -1.775 60.282 62.100 -0.073 0.000 1.042 2 T CB 1.077 69.918 68.868 -0.046 0.000 1.037 2 T HN 0.447 nan 8.240 nan 0.000 0.481 3 P HA 0.226 nan 4.420 nan 0.000 0.272 3 P C -0.321 176.938 177.300 -0.068 0.000 1.240 3 P CA -0.709 62.350 63.100 -0.068 0.000 0.791 3 P CB 0.408 32.075 31.700 -0.054 0.000 0.978 4 L N 1.003 122.192 121.223 -0.056 0.000 2.476 4 L HA 0.163 4.503 4.340 0.000 0.000 0.264 4 L C 1.547 178.365 176.870 -0.087 0.000 1.224 4 L CA 0.477 55.272 54.840 -0.074 0.000 0.821 4 L CB -0.753 41.297 42.059 -0.015 0.000 1.101 4 L HN 0.550 nan 8.230 nan 0.000 0.488 5 T N -0.797 113.681 114.554 -0.126 0.000 2.828 5 T HA 0.231 4.581 4.350 0.000 0.000 0.290 5 T C -1.838 172.821 174.700 -0.069 0.000 1.019 5 T CA -1.322 60.722 62.100 -0.094 0.000 1.031 5 T CB 0.575 69.377 68.868 -0.110 0.000 1.001 5 T HN 0.440 nan 8.240 nan 0.000 0.531 6 P HA -0.108 nan 4.420 nan 0.000 0.216 6 P C 1.494 178.846 177.300 0.086 0.000 1.153 6 P CA 1.192 64.301 63.100 0.015 0.000 0.858 6 P CB 0.070 31.807 31.700 0.061 0.000 0.789 7 E N -0.371 119.862 120.200 0.056 0.000 2.077 7 E HA -0.227 4.123 4.350 0.000 0.000 0.193 7 E C 2.123 178.765 176.600 0.071 0.000 0.989 7 E CA 1.360 57.809 56.400 0.082 0.000 0.800 7 E CB -0.478 29.233 29.700 0.017 0.000 0.746 7 E HN 0.241 nan 8.360 nan 0.000 0.452 8 Q N -0.602 119.144 119.800 -0.090 0.000 2.050 8 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 8 Q C 2.259 178.364 176.000 0.176 0.000 0.980 8 Q CA 1.968 57.636 55.803 -0.225 0.000 0.840 8 Q CB -0.113 28.231 28.738 -0.657 0.000 0.898 8 Q HN 0.314 nan 8.270 nan 0.000 0.424 9 T N -0.085 114.517 114.554 0.079 0.000 2.665 9 T HA -0.211 4.139 4.350 0.000 0.000 0.268 9 T C 1.423 176.172 174.700 0.082 0.000 1.035 9 T CA 1.884 64.022 62.100 0.063 0.000 1.151 9 T CB -0.406 68.388 68.868 -0.123 0.000 0.862 9 T HN 0.432 nan 8.240 nan 0.000 0.438 10 H N 0.524 119.691 119.070 0.162 0.000 2.389 10 H HA 0.238 4.794 4.556 0.000 0.000 0.299 10 H C 2.476 177.947 175.328 0.238 0.000 1.081 10 H CA 1.050 57.196 56.048 0.163 0.000 1.345 10 H CB -0.213 29.609 29.762 0.101 0.000 1.393 10 H HN 0.378 nan 8.280 nan 0.000 0.520 11 A N 0.298 123.350 122.820 0.388 0.000 1.933 11 A HA -0.224 4.096 4.320 0.000 0.000 0.218 11 A C 2.091 179.935 177.584 0.434 0.000 1.175 11 A CA 1.373 53.638 52.037 0.379 0.000 0.628 11 A CB -1.007 18.236 19.000 0.405 0.000 0.814 11 A HN 0.637 nan 8.150 nan 0.000 0.444 12 Y N 0.064 120.551 120.300 0.313 0.000 2.163 12 Y HA -0.160 4.390 4.550 0.000 0.000 0.288 12 Y C 2.178 178.221 175.900 0.238 0.000 1.136 12 Y CA 1.120 59.370 58.100 0.250 0.000 1.147 12 Y CB -0.118 38.514 38.460 0.287 0.000 0.987 12 Y HN 0.215 nan 8.280 nan 0.000 0.509 13 L N -0.428 121.001 121.223 0.343 0.000 2.013 13 L HA -0.348 3.992 4.340 0.000 0.000 0.212 13 L C 2.694 179.700 176.870 0.226 0.000 1.073 13 L CA 1.789 56.744 54.840 0.192 0.000 0.753 13 L CB -0.998 41.141 42.059 0.134 0.000 0.890 13 L HN 0.445 nan 8.230 nan 0.000 0.432 14 H N -0.843 118.351 119.070 0.206 0.000 2.353 14 H HA -0.245 4.311 4.556 -0.000 0.000 0.300 14 H C 2.273 177.699 175.328 0.163 0.000 1.090 14 H CA 1.992 58.138 56.048 0.163 0.000 1.327 14 H CB -0.091 29.768 29.762 0.161 0.000 1.383 14 H HN 0.448 nan 8.280 nan 0.000 0.508 15 H N 1.212 120.369 119.070 0.145 0.000 2.352 15 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 15 H C 2.172 177.495 175.328 -0.009 0.000 1.097 15 H CA 1.899 57.981 56.048 0.057 0.000 1.311 15 H CB 0.014 29.835 29.762 0.099 0.000 1.377 15 H HN 0.576 nan 8.280 nan 0.000 0.504 16 I N -3.183 117.408 120.570 0.035 0.000 3.793 16 I HA 0.316 4.486 4.170 0.000 0.000 0.315 16 I C 1.288 177.360 176.117 -0.075 0.000 1.275 16 I CA 0.600 61.868 61.300 -0.053 0.000 1.214 16 I CB 0.610 38.650 38.000 0.066 0.000 1.018 16 I HN 0.275 nan 8.210 nan 0.000 0.439 17 G N 2.200 110.941 108.800 -0.098 0.000 2.132 17 G HA2 -0.158 3.802 3.960 0.000 0.000 0.228 17 G HA3 -0.158 3.802 3.960 0.000 0.000 0.228 17 G C -0.123 174.754 174.900 -0.038 0.000 1.000 17 G CA -0.133 44.902 45.100 -0.109 0.000 0.693 17 G HN 0.332 nan 8.290 nan 0.000 0.515 18 I N 0.959 121.531 120.570 0.004 0.000 2.339 18 I HA 0.316 4.486 4.170 0.000 0.000 0.290 18 I C 0.755 176.910 176.117 0.063 0.000 0.994 18 I CA -0.517 60.800 61.300 0.029 0.000 1.191 18 I CB 1.460 39.479 38.000 0.031 0.000 1.343 18 I HN -0.014 nan 8.210 nan 0.000 0.458 19 D N 3.340 123.777 120.400 0.063 0.000 2.214 19 D HA -0.072 4.568 4.640 0.000 0.000 0.217 19 D C 0.232 176.589 176.300 0.095 0.000 0.973 19 D CA 1.360 55.416 54.000 0.093 0.000 0.880 19 D CB 0.508 41.352 40.800 0.073 0.000 1.031 19 D HN 0.534 nan 8.370 nan 0.000 0.468 20 D N 0.067 120.506 120.400 0.064 0.000 2.461 20 D HA 0.186 4.826 4.640 0.000 0.000 0.240 20 D C -1.656 174.667 176.300 0.039 0.000 1.094 20 D CA -1.703 52.330 54.000 0.055 0.000 0.868 20 D CB 1.813 42.639 40.800 0.043 0.000 1.062 20 D HN -0.023 nan 8.370 nan 0.000 0.530 21 P HA 0.156 nan 4.420 nan 0.000 0.225 21 P C 0.687 178.001 177.300 0.024 0.000 1.156 21 P CA 0.483 63.599 63.100 0.027 0.000 0.787 21 P CB 0.115 31.825 31.700 0.016 0.000 0.802 22 G N 1.434 110.240 108.800 0.010 0.000 2.828 22 G HA2 -0.123 3.837 3.960 0.000 0.000 0.463 22 G HA3 -0.123 3.837 3.960 0.000 0.000 0.463 22 G C -2.835 172.045 174.900 -0.033 0.000 1.394 22 G CA -0.431 44.666 45.100 -0.005 0.000 0.862 22 G HN 0.252 nan 8.290 nan 0.000 0.540 23 P HA 0.446 nan 4.420 nan 0.000 0.276 23 P C -2.680 174.506 177.300 -0.190 0.000 1.261 23 P CA -1.467 61.559 63.100 -0.122 0.000 0.800 23 P CB 0.031 31.674 31.700 -0.096 0.000 1.066 24 P HA 0.082 nan 4.420 nan 0.000 0.262 24 P C -0.238 176.945 177.300 -0.195 0.000 1.199 24 P CA 0.878 63.594 63.100 -0.641 0.000 0.763 24 P CB 0.020 31.165 31.700 -0.925 0.000 0.790 25 S N 2.279 117.983 115.700 0.008 0.000 2.611 25 S HA 0.272 4.742 4.470 0.000 0.000 0.268 25 S C 0.257 174.873 174.600 0.028 0.000 1.156 25 S CA -0.785 57.430 58.200 0.025 0.000 0.817 25 S CB 0.582 63.779 63.200 -0.005 0.000 1.122 25 S HN 0.201 nan 8.310 nan 0.000 0.466 26 L N 1.711 122.881 121.223 -0.088 0.000 2.046 26 L HA 0.236 4.576 4.340 0.000 0.000 0.208 26 L C 2.680 179.460 176.870 -0.149 0.000 1.077 26 L CA 2.744 57.428 54.840 -0.259 0.000 0.747 26 L CB -1.416 40.417 42.059 -0.376 0.000 0.896 26 L HN 0.997 nan 8.230 nan 0.000 0.432 27 A N -0.309 122.468 122.820 -0.073 0.000 1.908 27 A HA -0.236 4.084 4.320 0.000 0.000 0.218 27 A C 2.106 179.677 177.584 -0.023 0.000 1.181 27 A CA 2.000 54.012 52.037 -0.042 0.000 0.627 27 A CB -0.813 18.175 19.000 -0.019 0.000 0.818 27 A HN 0.615 nan 8.150 nan 0.000 0.445 28 N N -0.392 118.313 118.700 0.007 0.000 2.188 28 N HA -0.103 4.637 4.740 0.000 0.000 0.184 28 N C 1.591 177.126 175.510 0.041 0.000 1.018 28 N CA 1.327 54.403 53.050 0.042 0.000 0.858 28 N CB -0.539 37.995 38.487 0.078 0.000 0.989 28 N HN 0.411 nan 8.380 nan 0.000 0.426 29 L N 1.799 123.033 121.223 0.018 0.000 2.012 29 L HA -0.135 4.205 4.340 0.000 0.000 0.210 29 L C 1.341 178.166 176.870 -0.075 0.000 1.073 29 L CA 1.887 56.656 54.840 -0.118 0.000 0.748 29 L CB -0.751 41.172 42.059 -0.228 0.000 0.891 29 L HN -0.017 nan 8.230 nan 0.000 0.431 30 D N -0.797 119.554 120.400 -0.083 0.000 2.178 30 D HA -0.165 4.475 4.640 0.000 0.000 0.201 30 D C 2.349 178.634 176.300 -0.025 0.000 0.980 30 D CA 0.857 54.819 54.000 -0.063 0.000 0.842 30 D CB -0.039 40.718 40.800 -0.072 0.000 0.948 30 D HN 0.326 nan 8.370 nan 0.000 0.472 31 R N -0.145 120.348 120.500 -0.011 0.000 2.075 31 R HA 0.001 4.341 4.340 0.000 0.000 0.232 31 R C 2.419 178.735 176.300 0.027 0.000 1.126 31 R CA 0.561 56.663 56.100 0.004 0.000 0.963 31 R CB -0.166 30.140 30.300 0.009 0.000 0.858 31 R HN 0.181 nan 8.270 nan 0.000 0.435 32 L N 0.238 121.491 121.223 0.050 0.000 2.017 32 L HA -0.209 4.131 4.340 0.000 0.000 0.208 32 L C 2.359 179.331 176.870 0.170 0.000 1.073 32 L CA 1.346 56.263 54.840 0.129 0.000 0.745 32 L CB -0.387 41.745 42.059 0.122 0.000 0.894 32 L HN 0.220 nan 8.230 nan 0.000 0.432 33 I N 0.029 120.664 120.570 0.108 0.000 2.163 33 I HA -0.346 3.824 4.170 0.000 0.000 0.243 33 I C 2.216 178.297 176.117 -0.060 0.000 1.085 33 I CA 1.858 63.114 61.300 -0.074 0.000 1.347 33 I CB -0.333 37.614 38.000 -0.088 0.000 1.044 33 I HN 0.333 nan 8.210 nan 0.000 0.408 34 D N 0.644 121.029 120.400 -0.025 0.000 2.144 34 D HA -0.170 4.470 4.640 0.000 0.000 0.199 34 D C 2.151 178.446 176.300 -0.010 0.000 0.984 34 D CA 1.380 55.366 54.000 -0.023 0.000 0.834 34 D CB 0.098 40.886 40.800 -0.020 0.000 0.955 34 D HN 0.321 nan 8.370 nan 0.000 0.465 35 A N -0.875 121.951 122.820 0.011 0.000 1.930 35 A HA -0.154 4.166 4.320 0.000 0.000 0.217 35 A C 2.063 179.654 177.584 0.011 0.000 1.175 35 A CA 1.778 53.819 52.037 0.006 0.000 0.627 35 A CB -1.017 17.996 19.000 0.021 0.000 0.815 35 A HN 0.474 nan 8.150 nan 0.000 0.443 36 H N -0.273 118.765 119.070 -0.054 0.000 2.357 36 H HA 0.032 4.588 4.556 0.000 0.000 0.301 36 H C 1.776 177.063 175.328 -0.068 0.000 1.082 36 H CA 1.800 57.810 56.048 -0.063 0.000 1.342 36 H CB -0.156 29.464 29.762 -0.237 0.000 1.389 36 H HN 0.363 nan 8.280 nan 0.000 0.511 37 L N -0.184 121.068 121.223 0.048 0.000 2.191 37 L HA -0.143 4.197 4.340 0.000 0.000 0.212 37 L C 2.364 179.228 176.870 -0.009 0.000 1.103 37 L CA 1.231 56.086 54.840 0.025 0.000 0.769 37 L CB -0.197 41.858 42.059 -0.006 0.000 0.908 37 L HN 0.290 nan 8.230 nan 0.000 0.438 38 R N -0.937 119.541 120.500 -0.037 0.000 2.161 38 R HA -0.053 4.287 4.340 0.000 0.000 0.213 38 R C 2.236 178.485 176.300 -0.085 0.000 1.055 38 R CA 0.398 56.464 56.100 -0.058 0.000 0.996 38 R CB 0.016 30.281 30.300 -0.058 0.000 0.901 38 R HN 0.096 nan 8.270 nan 0.000 0.456 39 R N 0.188 120.618 120.500 -0.116 0.000 2.146 39 R HA 0.114 4.454 4.340 0.000 0.000 0.206 39 R C -0.241 175.980 176.300 -0.132 0.000 1.049 39 R CA 0.754 56.755 56.100 -0.165 0.000 1.029 39 R CB 0.727 30.881 30.300 -0.244 0.000 0.949 39 R HN -0.120 nan 8.270 nan 0.000 0.471 40 V N 2.078 121.906 119.914 -0.144 0.000 2.326 40 V HA 0.615 4.735 4.120 0.000 0.000 0.281 40 V C -0.292 175.822 176.094 0.033 0.000 1.015 40 V CA -0.980 61.266 62.300 -0.090 0.000 0.823 40 V CB 0.867 32.507 31.823 -0.306 0.000 1.009 40 V HN 0.361 nan 8.190 nan 0.000 0.436 41 A N 4.631 127.510 122.820 0.098 0.000 2.407 41 A HA 0.549 4.869 4.320 0.000 0.000 0.248 41 A C -0.426 177.284 177.584 0.210 0.000 1.082 41 A CA -0.174 51.989 52.037 0.209 0.000 0.785 41 A CB 0.115 19.297 19.000 0.305 0.000 1.020 41 A HN 0.767 nan 8.150 nan 0.000 0.489 42 F N 1.870 121.904 119.950 0.139 0.000 2.504 42 F HA 0.434 4.961 4.527 0.000 0.000 0.369 42 F C 0.507 176.364 175.800 0.094 0.000 1.082 42 F CA 0.730 58.800 58.000 0.118 0.000 1.216 42 F CB 0.444 39.519 39.000 0.126 0.000 1.108 42 F HN 0.759 nan 8.300 nan 0.000 0.554 43 E N 2.906 122.878 120.200 -0.379 0.000 2.388 43 E HA 0.229 4.579 4.350 0.000 0.000 0.280 43 E C -1.489 174.885 176.600 -0.377 0.000 1.019 43 E CA -0.994 55.266 56.400 -0.233 0.000 0.806 43 E CB 0.768 30.393 29.700 -0.124 0.000 1.246 43 E HN 0.412 nan 8.360 nan 0.000 0.443 44 N N 2.253 120.828 118.700 -0.208 0.000 2.416 44 N HA 0.143 4.883 4.740 0.000 0.000 0.267 44 N C 0.212 175.632 175.510 -0.150 0.000 1.294 44 N CA -0.312 52.607 53.050 -0.218 0.000 0.891 44 N CB -0.055 38.447 38.487 0.024 0.000 1.238 44 N HN 0.600 nan 8.380 nan 0.000 0.508 45 L N -0.006 121.126 121.223 -0.151 0.000 2.042 45 L HA -0.148 4.192 4.340 0.000 0.000 0.210 45 L C 1.430 178.233 176.870 -0.112 0.000 1.076 45 L CA 1.444 56.217 54.840 -0.112 0.000 0.749 45 L CB -0.294 41.701 42.059 -0.106 0.000 0.893 45 L HN 0.067 nan 8.230 nan 0.000 0.432 46 D N -0.400 119.913 120.400 -0.145 0.000 2.149 46 D HA -0.152 4.488 4.640 0.000 0.000 0.198 46 D C 2.280 178.507 176.300 -0.121 0.000 0.990 46 D CA 1.056 54.978 54.000 -0.130 0.000 0.839 46 D CB -0.165 40.545 40.800 -0.151 0.000 0.948 46 D HN 0.099 nan 8.370 nan 0.000 0.460 47 V N 0.780 120.607 119.914 -0.145 0.000 2.407 47 V HA -0.197 3.923 4.120 0.000 0.000 0.248 47 V C 2.505 178.566 176.094 -0.054 0.000 1.055 47 V CA 1.069 63.312 62.300 -0.094 0.000 1.049 47 V CB -0.430 31.360 31.823 -0.054 0.000 0.662 47 V HN 0.244 nan 8.190 nan 0.000 0.455 48 L N -0.727 120.467 121.223 -0.047 0.000 2.217 48 L HA -0.061 4.279 4.340 0.000 0.000 0.211 48 L C 2.094 178.939 176.870 -0.042 0.000 1.107 48 L CA 1.095 55.915 54.840 -0.034 0.000 0.783 48 L CB -0.395 41.647 42.059 -0.029 0.000 0.919 48 L HN 0.312 nan 8.230 nan 0.000 0.442 49 L N -0.520 120.672 121.223 -0.051 0.000 2.599 49 L HA -0.040 4.300 4.340 0.000 0.000 0.230 49 L C 0.122 176.965 176.870 -0.045 0.000 1.141 49 L CA 0.077 54.889 54.840 -0.046 0.000 0.877 49 L CB -0.354 41.676 42.059 -0.049 0.000 1.009 49 L HN 0.244 nan 8.230 nan 0.000 0.447 50 D N -0.362 120.007 120.400 -0.052 0.000 3.041 50 D HA -0.173 4.467 4.640 0.000 0.000 0.220 50 D C 0.349 176.621 176.300 -0.046 0.000 1.157 50 D CA 0.738 54.705 54.000 -0.054 0.000 0.876 50 D CB -0.699 40.073 40.800 -0.045 0.000 1.107 50 D HN 0.292 nan 8.370 nan 0.000 0.422 51 R N 0.662 121.133 120.500 -0.049 0.000 2.459 51 R HA 0.390 4.730 4.340 0.000 0.000 0.281 51 R C -2.137 174.145 176.300 -0.031 0.000 1.050 51 R CA -1.324 54.755 56.100 -0.035 0.000 1.055 51 R CB 0.537 30.810 30.300 -0.044 0.000 1.045 51 R HN 0.052 nan 8.270 nan 0.000 0.495 52 P HA 0.081 nan 4.420 nan 0.000 0.271 52 P C -0.364 176.951 177.300 0.026 0.000 1.216 52 P CA -0.050 63.081 63.100 0.052 0.000 0.776 52 P CB 0.679 32.450 31.700 0.118 0.000 0.881 53 I N 3.025 123.617 120.570 0.036 0.000 2.291 53 I HA 0.205 4.375 4.170 0.000 0.000 0.292 53 I C 0.944 177.127 176.117 0.109 0.000 1.064 53 I CA -0.162 61.150 61.300 0.019 0.000 1.269 53 I CB -0.438 37.544 38.000 -0.031 0.000 1.418 53 I HN 0.303 nan 8.210 nan 0.000 0.485 54 E N 6.463 126.716 120.200 0.089 0.000 2.197 54 E HA 0.316 4.666 4.350 0.000 0.000 0.281 54 E C 0.806 177.496 176.600 0.151 0.000 0.995 54 E CA -0.343 56.127 56.400 0.116 0.000 0.808 54 E CB 2.106 31.859 29.700 0.088 0.000 1.093 54 E HN 0.625 nan 8.360 nan 0.000 0.394 55 I N -1.822 118.865 120.570 0.196 0.000 3.974 55 I HA 0.250 4.420 4.170 0.000 0.000 0.334 55 I C -0.290 176.066 176.117 0.398 0.000 1.437 55 I CA -0.448 61.041 61.300 0.314 0.000 1.113 55 I CB 0.291 38.517 38.000 0.377 0.000 1.063 55 I HN 0.152 nan 8.210 nan 0.000 0.400 56 D N 2.472 123.032 120.400 0.266 0.000 2.382 56 D HA 0.177 4.817 4.640 0.000 0.000 0.240 56 D C 1.364 177.769 176.300 0.174 0.000 1.146 56 D CA 0.587 54.734 54.000 0.245 0.000 0.897 56 D CB 2.024 42.921 40.800 0.161 0.000 1.197 56 D HN 0.261 nan 8.370 nan 0.000 0.432 57 A N 2.541 125.434 122.820 0.122 0.000 1.859 57 A HA -0.237 4.083 4.320 0.000 0.000 0.217 57 A C 1.577 179.213 177.584 0.086 0.000 1.198 57 A CA 1.653 53.726 52.037 0.061 0.000 0.629 57 A CB -0.329 18.667 19.000 -0.007 0.000 0.830 57 A HN 0.500 nan 8.150 nan 0.000 0.446 58 D N -0.404 120.035 120.400 0.064 0.000 2.178 58 D HA -0.087 4.553 4.640 0.000 0.000 0.201 58 D C 1.942 178.312 176.300 0.118 0.000 0.980 58 D CA 0.976 55.021 54.000 0.075 0.000 0.842 58 D CB -0.117 40.700 40.800 0.028 0.000 0.948 58 D HN 0.309 nan 8.370 nan 0.000 0.472 59 K N 0.382 120.840 120.400 0.096 0.000 2.025 59 K HA -0.007 4.313 4.320 0.000 0.000 0.207 59 K C 2.226 178.866 176.600 0.065 0.000 1.049 59 K CA 0.383 56.717 56.287 0.078 0.000 0.933 59 K CB -0.630 31.915 32.500 0.074 0.000 0.714 59 K HN 0.117 nan 8.250 nan 0.000 0.438 60 V N 1.225 121.190 119.914 0.084 0.000 2.358 60 V HA -0.200 3.920 4.120 0.000 0.000 0.246 60 V C 2.146 178.237 176.094 -0.004 0.000 1.047 60 V CA 1.390 63.718 62.300 0.046 0.000 1.035 60 V CB -0.594 31.279 31.823 0.083 0.000 0.658 60 V HN 0.109 nan 8.190 nan 0.000 0.452 61 F N 1.692 121.585 119.950 -0.095 0.000 2.091 61 F HA -0.265 4.262 4.527 -0.000 0.000 0.299 61 F C 2.322 178.028 175.800 -0.157 0.000 1.103 61 F CA 1.871 59.774 58.000 -0.162 0.000 1.228 61 F CB -0.464 38.461 39.000 -0.124 0.000 0.984 61 F HN 0.085 nan 8.300 nan 0.000 0.477 62 A N -0.160 122.685 122.820 0.043 0.000 1.933 62 A HA -0.226 4.094 4.320 0.000 0.000 0.218 62 A C 2.266 179.761 177.584 -0.148 0.000 1.175 62 A CA 1.856 53.869 52.037 -0.039 0.000 0.628 62 A CB -0.825 18.206 19.000 0.051 0.000 0.814 62 A HN 0.502 nan 8.150 nan 0.000 0.444 63 K N -0.464 119.862 120.400 -0.124 0.000 2.001 63 K HA -0.080 4.240 4.320 0.000 0.000 0.208 63 K C 1.821 178.298 176.600 -0.205 0.000 1.048 63 K CA 1.758 57.965 56.287 -0.132 0.000 0.932 63 K CB -0.227 32.217 32.500 -0.095 0.000 0.715 63 K HN 0.227 nan 8.250 nan 0.000 0.437 64 V N 0.201 119.946 119.914 -0.281 0.000 2.273 64 V HA -0.157 3.963 4.120 0.000 0.000 0.242 64 V C 2.249 177.989 176.094 -0.590 0.000 1.035 64 V CA 1.313 63.411 62.300 -0.336 0.000 1.013 64 V CB 0.090 31.732 31.823 -0.301 0.000 0.652 64 V HN 0.149 nan 8.190 nan 0.000 0.452 65 V N -0.137 119.256 119.914 -0.868 0.000 2.331 65 V HA -0.131 3.989 4.120 0.000 0.000 0.242 65 V C 2.316 177.947 176.094 -0.773 0.000 1.034 65 V CA 1.728 63.336 62.300 -1.154 0.000 1.027 65 V CB -0.538 30.426 31.823 -1.431 0.000 0.667 65 V HN 0.574 nan 8.190 nan 0.000 0.457 66 E N 0.333 120.184 120.200 -0.581 0.000 2.216 66 E HA -0.042 4.308 4.350 0.000 0.000 0.192 66 E C 2.084 178.573 176.600 -0.186 0.000 0.988 66 E CA 1.025 57.261 56.400 -0.275 0.000 0.834 66 E CB -0.199 29.411 29.700 -0.149 0.000 0.772 66 E HN 0.611 nan 8.360 nan 0.000 0.479 67 G N 0.259 108.933 108.800 -0.209 0.000 3.020 67 G HA2 -0.045 3.915 3.960 0.000 0.000 0.217 67 G HA3 -0.045 3.915 3.960 0.000 0.000 0.217 67 G C 0.460 175.305 174.900 -0.091 0.000 1.144 67 G CA 0.178 45.205 45.100 -0.122 0.000 0.760 67 G HN 0.117 nan 8.290 nan 0.000 0.548 68 S N -0.405 115.225 115.700 -0.118 0.000 3.706 68 S HA -0.157 4.313 4.470 0.000 0.000 0.363 68 S C 0.572 175.175 174.600 0.004 0.000 0.999 68 S CA 0.514 58.728 58.200 0.024 0.000 1.143 68 S CB -0.822 62.429 63.200 0.085 0.000 0.902 68 S HN 0.492 nan 8.310 nan 0.000 0.476 69 R N -0.416 120.053 120.500 -0.052 0.000 2.919 69 R HA 0.783 5.123 4.340 0.000 0.000 0.260 69 R C 0.925 177.198 176.300 -0.045 0.000 1.067 69 R CA -0.110 55.961 56.100 -0.049 0.000 1.003 69 R CB 1.146 31.399 30.300 -0.078 0.000 1.192 69 R HN 0.316 nan 8.270 nan 0.000 0.488 70 G N -1.262 107.510 108.800 -0.047 0.000 3.039 70 G HA2 0.696 4.656 3.960 0.000 0.000 0.159 70 G HA3 0.696 4.656 3.960 0.000 0.000 0.159 70 G C -0.500 174.335 174.900 -0.108 0.000 1.284 70 G CA -0.077 45.000 45.100 -0.039 0.000 0.996 70 G HN 0.688 nan 8.290 nan 0.000 0.592 71 G N -2.163 106.542 108.800 -0.158 0.000 2.348 71 G HA2 0.527 4.487 3.960 0.000 0.000 0.296 71 G HA3 0.527 4.487 3.960 0.000 0.000 0.296 71 G C -1.024 173.632 174.900 -0.407 0.000 1.258 71 G CA -0.108 44.817 45.100 -0.292 0.000 0.868 71 G HN 1.110 nan 8.290 nan 0.000 0.488 72 Y N -2.179 117.832 120.300 -0.481 0.000 2.853 72 Y HA 0.471 5.021 4.550 0.000 0.000 0.332 72 Y C 2.304 178.077 175.900 -0.212 0.000 1.229 72 Y CA -0.230 57.472 58.100 -0.664 0.000 1.177 72 Y CB 0.496 38.365 38.460 -0.985 0.000 1.435 72 Y HN 0.899 nan 8.280 nan 0.000 0.659 73 C N -0.903 118.405 119.300 0.013 0.000 2.425 73 C HA -0.092 4.368 4.460 0.000 0.000 0.277 73 C C 2.127 177.018 174.990 -0.165 0.000 1.280 73 C CA 0.463 59.432 59.018 -0.082 0.000 1.744 73 C CB -2.044 25.602 27.740 -0.155 0.000 1.989 73 C HN 0.796 nan 8.230 nan 0.000 0.491 74 F N 1.808 121.820 119.950 0.104 0.000 2.407 74 F HA 0.026 4.553 4.527 -0.000 0.000 0.299 74 F C 2.658 178.612 175.800 0.257 0.000 1.097 74 F CA 1.641 59.739 58.000 0.164 0.000 1.422 74 F CB -0.402 38.708 39.000 0.182 0.000 1.067 74 F HN 0.330 nan 8.300 nan 0.000 0.539 75 E N 0.500 120.937 120.200 0.396 0.000 2.030 75 E HA -0.065 4.285 4.350 0.000 0.000 0.189 75 E C 2.273 178.980 176.600 0.180 0.000 0.974 75 E CA 0.745 57.296 56.400 0.252 0.000 0.807 75 E CB -0.212 29.569 29.700 0.133 0.000 0.771 75 E HN 0.328 nan 8.360 nan 0.000 0.451 76 L N 1.320 122.641 121.223 0.164 0.000 2.027 76 L HA -0.131 4.209 4.340 0.000 0.000 0.206 76 L C 2.083 179.027 176.870 0.122 0.000 1.074 76 L CA 0.755 55.702 54.840 0.178 0.000 0.745 76 L CB -0.433 41.747 42.059 0.203 0.000 0.898 76 L HN 0.138 nan 8.230 nan 0.000 0.433 77 N N -0.235 118.505 118.700 0.066 0.000 2.331 77 N HA -0.119 4.621 4.740 0.000 0.000 0.180 77 N C 2.117 177.636 175.510 0.015 0.000 1.019 77 N CA 1.516 54.578 53.050 0.020 0.000 0.881 77 N CB -0.078 38.362 38.487 -0.078 0.000 0.972 77 N HN 0.366 nan 8.380 nan 0.000 0.435 78 S N 0.586 116.292 115.700 0.009 0.000 2.371 78 S HA -0.047 4.423 4.470 0.000 0.000 0.224 78 S C 2.000 176.543 174.600 -0.095 0.000 1.029 78 S CA 0.409 58.508 58.200 -0.168 0.000 0.978 78 S CB -0.577 62.462 63.200 -0.269 0.000 0.833 78 S HN 0.174 nan 8.310 nan 0.000 0.466 79 L N 0.374 121.635 121.223 0.062 0.000 2.083 79 L HA 0.167 4.507 4.340 0.000 0.000 0.209 79 L C 2.112 179.170 176.870 0.312 0.000 1.083 79 L CA 1.549 56.483 54.840 0.155 0.000 0.752 79 L CB -1.014 41.143 42.059 0.164 0.000 0.899 79 L HN 0.335 nan 8.230 nan 0.000 0.433 80 F N 0.245 120.253 119.950 0.097 0.000 2.146 80 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 80 F C 2.352 178.100 175.800 -0.085 0.000 1.096 80 F CA 1.109 59.098 58.000 -0.017 0.000 1.275 80 F CB -0.734 38.119 39.000 -0.245 0.000 1.008 80 F HN 0.161 nan 8.300 nan 0.000 0.480 81 A N 0.543 123.330 122.820 -0.055 0.000 1.908 81 A HA -0.232 4.088 4.320 0.000 0.000 0.218 81 A C 2.362 179.839 177.584 -0.179 0.000 1.181 81 A CA 1.917 53.853 52.037 -0.169 0.000 0.627 81 A CB -0.708 18.198 19.000 -0.157 0.000 0.818 81 A HN 0.445 nan 8.150 nan 0.000 0.445 82 R N -1.313 119.112 120.500 -0.126 0.000 2.115 82 R HA -0.053 4.287 4.340 0.000 0.000 0.230 82 R C 2.102 178.364 176.300 -0.062 0.000 1.111 82 R CA 1.202 57.246 56.100 -0.094 0.000 0.976 82 R CB -0.500 29.761 30.300 -0.064 0.000 0.870 82 R HN 0.503 nan 8.270 nan 0.000 0.445 83 L N 1.258 122.451 121.223 -0.050 0.000 1.994 83 L HA -0.137 4.203 4.340 0.000 0.000 0.208 83 L C 1.941 178.669 176.870 -0.236 0.000 1.071 83 L CA 1.691 56.449 54.840 -0.136 0.000 0.745 83 L CB -0.488 41.368 42.059 -0.338 0.000 0.892 83 L HN 0.107 nan 8.230 nan 0.000 0.431 84 L N -1.153 119.831 121.223 -0.398 0.000 2.042 84 L HA -0.265 4.075 4.340 0.000 0.000 0.210 84 L C 2.585 179.438 176.870 -0.029 0.000 1.076 84 L CA 1.373 56.033 54.840 -0.300 0.000 0.749 84 L CB -0.726 41.008 42.059 -0.543 0.000 0.893 84 L HN 0.332 nan 8.230 nan 0.000 0.432 85 L N -0.246 120.933 121.223 -0.073 0.000 2.046 85 L HA -0.196 4.144 4.340 0.000 0.000 0.208 85 L C 2.864 179.717 176.870 -0.027 0.000 1.077 85 L CA 1.193 56.017 54.840 -0.028 0.000 0.747 85 L CB -0.695 41.332 42.059 -0.054 0.000 0.896 85 L HN 0.254 nan 8.230 nan 0.000 0.432 86 A N -0.257 122.535 122.820 -0.048 0.000 2.015 86 A HA -0.080 4.240 4.320 0.000 0.000 0.219 86 A C 2.099 179.652 177.584 -0.052 0.000 1.163 86 A CA 1.088 53.094 52.037 -0.052 0.000 0.646 86 A CB -0.492 18.473 19.000 -0.058 0.000 0.806 86 A HN 0.405 nan 8.150 nan 0.000 0.448 87 L N -1.405 119.802 121.223 -0.027 0.000 2.599 87 L HA 0.194 4.534 4.340 0.000 0.000 0.230 87 L C 1.589 178.406 176.870 -0.087 0.000 1.141 87 L CA 0.572 55.400 54.840 -0.020 0.000 0.877 87 L CB -0.095 42.011 42.059 0.077 0.000 1.009 87 L HN 0.578 nan 8.230 nan 0.000 0.447 88 G N -1.516 107.246 108.800 -0.062 0.000 2.159 88 G HA2 -0.279 3.681 3.960 0.000 0.000 0.227 88 G HA3 -0.279 3.681 3.960 0.000 0.000 0.227 88 G C -0.054 174.754 174.900 -0.154 0.000 0.986 88 G CA -0.595 44.430 45.100 -0.125 0.000 0.651 88 G HN 0.201 nan 8.290 nan 0.000 0.523 89 Y N 0.820 121.079 120.300 -0.069 0.000 2.326 89 Y HA 0.507 5.057 4.550 -0.000 0.000 0.333 89 Y C 0.919 176.810 175.900 -0.014 0.000 1.240 89 Y CA 0.005 58.078 58.100 -0.044 0.000 1.365 89 Y CB 0.775 39.188 38.460 -0.079 0.000 1.289 89 Y HN 0.253 nan 8.280 nan 0.000 0.548 90 E N 3.520 123.836 120.200 0.193 0.000 2.197 90 E HA 0.564 4.914 4.350 0.000 0.000 0.281 90 E C -1.728 175.032 176.600 0.267 0.000 0.995 90 E CA -0.717 55.786 56.400 0.172 0.000 0.808 90 E CB 0.635 30.419 29.700 0.141 0.000 1.093 90 E HN 0.535 nan 8.360 nan 0.000 0.394 91 L N 0.755 122.111 121.223 0.221 0.000 2.568 91 L HA 0.641 4.981 4.340 0.000 0.000 0.257 91 L C -1.214 175.780 176.870 0.207 0.000 1.024 91 L CA -0.809 54.163 54.840 0.220 0.000 0.854 91 L CB 1.841 43.944 42.059 0.073 0.000 1.460 91 L HN 0.459 nan 8.230 nan 0.000 0.409 92 E N 0.963 121.280 120.200 0.196 0.000 2.312 92 E HA 0.694 5.044 4.350 0.000 0.000 0.267 92 E C -1.441 175.218 176.600 0.099 0.000 0.894 92 E CA -0.945 55.555 56.400 0.167 0.000 0.773 92 E CB 2.696 32.542 29.700 0.243 0.000 1.241 92 E HN 0.581 nan 8.360 nan 0.000 0.432 93 L N 2.592 123.890 121.223 0.126 0.000 2.350 93 L HA 0.468 4.808 4.340 0.000 0.000 0.275 93 L C -0.256 176.711 176.870 0.161 0.000 1.099 93 L CA -0.382 54.541 54.840 0.138 0.000 0.808 93 L CB 0.210 42.421 42.059 0.253 0.000 1.149 93 L HN 0.282 nan 8.230 nan 0.000 0.442 94 L N 2.695 123.981 121.223 0.105 0.000 2.301 94 L HA 0.737 5.077 4.340 0.000 0.000 0.264 94 L C -0.661 176.292 176.870 0.140 0.000 1.016 94 L CA -0.926 53.964 54.840 0.083 0.000 0.821 94 L CB 2.528 44.539 42.059 -0.080 0.000 1.346 94 L HN 0.304 nan 8.230 nan 0.000 0.429 95 V N 0.463 120.454 119.914 0.129 0.000 2.876 95 V HA 0.941 5.061 4.120 0.000 0.000 0.312 95 V C -0.981 175.178 176.094 0.109 0.000 1.085 95 V CA -0.190 62.199 62.300 0.147 0.000 0.945 95 V CB 1.976 33.881 31.823 0.137 0.000 1.017 95 V HN 0.907 nan 8.190 nan 0.000 0.428 96 A N 5.651 128.523 122.820 0.087 0.000 2.527 96 A HA 0.885 5.205 4.320 0.000 0.000 0.293 96 A C -0.910 176.784 177.584 0.184 0.000 1.117 96 A CA -0.957 51.172 52.037 0.152 0.000 0.723 96 A CB 1.761 20.750 19.000 -0.018 0.000 1.313 96 A HN 0.816 nan 8.150 nan 0.000 0.411 97 R N 0.541 121.182 120.500 0.235 0.000 2.294 97 R HA 0.513 4.853 4.340 0.000 0.000 0.319 97 R C -1.053 175.411 176.300 0.272 0.000 0.984 97 R CA -0.565 55.662 56.100 0.211 0.000 0.861 97 R CB 1.625 32.028 30.300 0.172 0.000 1.104 97 R HN 0.423 nan 8.270 nan 0.000 0.451 98 V N 4.338 124.414 119.914 0.270 0.000 2.583 98 V HA 0.171 4.291 4.120 0.000 0.000 0.287 98 V C 1.006 177.280 176.094 0.300 0.000 1.051 98 V CA -0.104 62.408 62.300 0.354 0.000 1.010 98 V CB 1.311 33.358 31.823 0.374 0.000 0.988 98 V HN 0.741 nan 8.190 nan 0.000 0.478 99 R N 2.288 122.993 120.500 0.343 0.000 2.531 99 R HA 0.079 4.419 4.340 0.000 0.000 0.316 99 R C 0.258 176.738 176.300 0.300 0.000 0.955 99 R CA -0.298 55.957 56.100 0.259 0.000 1.120 99 R CB 0.230 30.660 30.300 0.217 0.000 1.361 99 R HN 0.823 nan 8.270 nan 0.000 0.534 100 W N 2.461 123.881 121.300 0.199 0.000 2.489 100 W HA 0.112 4.772 4.660 -0.000 0.000 0.327 100 W C 0.358 176.934 176.519 0.096 0.000 1.436 100 W CA 1.733 59.183 57.345 0.175 0.000 1.315 100 W CB 0.396 30.032 29.460 0.293 0.000 1.373 100 W HN 0.536 nan 8.180 nan 0.000 0.557 101 G N 4.085 112.537 108.800 -0.579 0.000 2.157 101 G HA2 -0.291 3.669 3.960 0.000 0.000 0.248 101 G HA3 -0.291 3.669 3.960 0.000 0.000 0.248 101 G C -0.844 173.916 174.900 -0.233 0.000 0.979 101 G CA -0.173 44.602 45.100 -0.541 0.000 0.650 101 G HN 0.398 nan 8.290 nan 0.000 0.529 102 L N 2.057 123.208 121.223 -0.121 0.000 2.317 102 L HA 0.633 4.973 4.340 0.000 0.000 0.281 102 L C -1.395 175.448 176.870 -0.046 0.000 1.024 102 L CA -2.589 52.220 54.840 -0.051 0.000 0.810 102 L CB 1.060 43.126 42.059 0.013 0.000 1.240 102 L HN -0.005 nan 8.230 nan 0.000 0.427 103 P HA 0.102 nan 4.420 nan 0.000 0.272 103 P C -0.236 177.062 177.300 -0.003 0.000 1.223 103 P CA -0.295 62.789 63.100 -0.027 0.000 0.784 103 P CB 0.907 32.590 31.700 -0.027 0.000 0.923 104 D N 0.578 120.982 120.400 0.005 0.000 2.351 104 D HA -0.122 4.518 4.640 0.000 0.000 0.216 104 D C 1.021 177.328 176.300 0.011 0.000 0.968 104 D CA 0.941 54.952 54.000 0.017 0.000 0.899 104 D CB -0.101 40.712 40.800 0.021 0.000 0.907 104 D HN 0.381 nan 8.370 nan 0.000 0.514 105 D N 0.767 121.169 120.400 0.003 0.000 2.183 105 D HA -0.028 4.612 4.640 0.000 0.000 0.203 105 D C 1.016 177.318 176.300 0.003 0.000 0.969 105 D CA 0.341 54.342 54.000 0.001 0.000 0.842 105 D CB -0.028 40.769 40.800 -0.005 0.000 0.957 105 D HN 0.081 nan 8.370 nan 0.000 0.484 106 A N 2.493 125.315 122.820 0.005 0.000 2.520 106 A HA 0.226 4.546 4.320 0.000 0.000 0.235 106 A C -1.807 175.785 177.584 0.014 0.000 1.065 106 A CA -0.707 51.335 52.037 0.007 0.000 0.764 106 A CB -0.244 18.760 19.000 0.008 0.000 1.002 106 A HN 0.021 nan 8.150 nan 0.000 0.502 107 P HA 0.239 nan 4.420 nan 0.000 0.274 107 P C -0.120 177.193 177.300 0.023 0.000 1.256 107 P CA -0.643 62.465 63.100 0.013 0.000 0.795 107 P CB 0.319 32.023 31.700 0.007 0.000 1.038 108 L N 1.122 122.358 121.223 0.022 0.000 2.573 108 L HA 0.047 4.387 4.340 0.000 0.000 0.290 108 L C 0.790 177.678 176.870 0.030 0.000 1.247 108 L CA 1.410 56.268 54.840 0.030 0.000 0.876 108 L CB -0.344 41.728 42.059 0.022 0.000 1.123 108 L HN 0.648 nan 8.230 nan 0.000 0.505 109 T N 1.472 116.054 114.554 0.047 0.000 2.942 109 T HA 0.489 4.839 4.350 0.000 0.000 0.289 109 T C -0.238 174.484 174.700 0.036 0.000 1.044 109 T CA -0.997 61.131 62.100 0.047 0.000 1.023 109 T CB 1.035 69.954 68.868 0.084 0.000 1.123 109 T HN 0.600 nan 8.240 nan 0.000 0.512 110 Q N 0.735 120.538 119.800 0.005 0.000 2.373 110 Q HA 0.162 4.502 4.340 0.000 0.000 0.255 110 Q C -0.047 175.971 176.000 0.030 0.000 0.980 110 Q CA -0.225 55.556 55.803 -0.037 0.000 0.882 110 Q CB 0.623 29.267 28.738 -0.157 0.000 1.249 110 Q HN 0.559 nan 8.270 nan 0.000 0.438 111 Q N 0.986 120.803 119.800 0.028 0.000 2.262 111 Q HA 0.032 4.372 4.340 0.000 0.000 0.272 111 Q C -0.006 176.060 176.000 0.110 0.000 1.076 111 Q CA 0.324 56.173 55.803 0.077 0.000 0.905 111 Q CB 0.432 29.198 28.738 0.046 0.000 1.182 111 Q HN 0.664 nan 8.270 nan 0.000 0.390 112 S N 1.311 117.134 115.700 0.205 0.000 2.967 112 S HA 0.062 4.532 4.470 0.000 0.000 0.236 112 S C -0.985 173.848 174.600 0.390 0.000 0.804 112 S CA -0.599 57.800 58.200 0.331 0.000 1.223 112 S CB 0.177 63.532 63.200 0.259 0.000 1.268 112 S HN 0.705 nan 8.310 nan 0.000 0.573 113 H N 0.773 119.934 119.070 0.152 0.000 2.759 113 H HA 0.710 5.266 4.556 -0.000 0.000 0.354 113 H C -1.162 174.165 175.328 -0.002 0.000 1.074 113 H CA -0.592 55.416 56.048 -0.067 0.000 1.226 113 H CB 1.548 31.212 29.762 -0.164 0.000 1.648 113 H HN 0.352 nan 8.280 nan 0.000 0.529 114 L N 6.396 127.300 121.223 -0.531 0.000 2.312 114 L HA 0.564 4.904 4.340 0.000 0.000 0.281 114 L C -0.892 175.543 176.870 -0.725 0.000 1.070 114 L CA -0.281 54.345 54.840 -0.356 0.000 0.805 114 L CB 0.694 42.596 42.059 -0.262 0.000 1.174 114 L HN 0.811 nan 8.230 nan 0.000 0.434 115 M N 4.403 123.736 119.600 -0.445 0.000 2.843 115 M HA 0.558 5.038 4.480 0.000 0.000 0.273 115 M C -2.106 174.070 176.300 -0.206 0.000 1.286 115 M CA -0.728 54.357 55.300 -0.357 0.000 0.807 115 M CB 1.559 33.928 32.600 -0.385 0.000 1.684 115 M HN 0.504 nan 8.290 nan 0.000 0.458 116 L N 0.998 122.130 121.223 -0.152 0.000 2.354 116 L HA 0.682 5.022 4.340 0.000 0.000 0.269 116 L C -0.325 176.479 176.870 -0.110 0.000 1.005 116 L CA -0.745 54.036 54.840 -0.098 0.000 0.819 116 L CB 2.234 44.258 42.059 -0.060 0.000 1.311 116 L HN 0.821 nan 8.230 nan 0.000 0.423 117 R N 2.812 123.252 120.500 -0.100 0.000 2.265 117 R HA 0.558 4.898 4.340 0.000 0.000 0.328 117 R C -1.478 174.702 176.300 -0.200 0.000 0.969 117 R CA -0.626 55.366 56.100 -0.180 0.000 0.832 117 R CB 1.007 31.181 30.300 -0.209 0.000 1.139 117 R HN 0.474 nan 8.270 nan 0.000 0.457 118 L N 5.337 126.452 121.223 -0.179 0.000 2.317 118 L HA 0.386 4.726 4.340 0.000 0.000 0.281 118 L C -1.016 175.794 176.870 -0.100 0.000 1.024 118 L CA -0.667 54.148 54.840 -0.041 0.000 0.810 118 L CB 1.533 43.624 42.059 0.054 0.000 1.240 118 L HN 0.729 nan 8.230 nan 0.000 0.427 119 Y N 4.121 124.503 120.300 0.136 0.000 2.587 119 Y HA 0.433 4.983 4.550 -0.000 0.000 0.328 119 Y C 0.178 176.167 175.900 0.148 0.000 0.980 119 Y CA -0.296 57.875 58.100 0.119 0.000 1.272 119 Y CB 1.252 39.753 38.460 0.068 0.000 1.094 119 Y HN 0.359 nan 8.280 nan 0.000 0.503 120 L N 1.390 122.802 121.223 0.314 0.000 2.352 120 L HA 0.525 4.865 4.340 0.000 0.000 0.269 120 L C 1.372 178.361 176.870 0.200 0.000 1.034 120 L CA -0.618 54.377 54.840 0.257 0.000 0.806 120 L CB 1.617 43.857 42.059 0.302 0.000 1.244 120 L HN 0.693 nan 8.230 nan 0.000 0.447 121 A N 0.958 123.857 122.820 0.130 0.000 1.948 121 A HA -0.169 4.151 4.320 0.000 0.000 0.220 121 A C 1.721 179.374 177.584 0.115 0.000 1.177 121 A CA 1.790 53.885 52.037 0.097 0.000 0.636 121 A CB -0.459 18.574 19.000 0.055 0.000 0.815 121 A HN 0.850 nan 8.150 nan 0.000 0.449 122 E N -0.639 119.656 120.200 0.158 0.000 2.502 122 E HA 0.350 4.700 4.350 0.000 0.000 0.194 122 E C 0.797 177.519 176.600 0.205 0.000 1.062 122 E CA 0.755 57.259 56.400 0.174 0.000 0.867 122 E CB -0.287 29.527 29.700 0.190 0.000 0.888 122 E HN 0.792 nan 8.360 nan 0.000 0.510 123 G N 0.367 109.289 108.800 0.204 0.000 2.369 123 G HA2 0.015 3.975 3.960 0.000 0.000 0.293 123 G HA3 0.015 3.975 3.960 0.000 0.000 0.293 123 G C -1.768 173.078 174.900 -0.091 0.000 1.301 123 G CA -0.957 44.137 45.100 -0.011 0.000 0.913 123 G HN 0.053 nan 8.290 nan 0.000 0.540 124 E N -0.774 119.192 120.200 -0.391 0.000 2.214 124 E HA 0.691 5.041 4.350 0.000 0.000 0.274 124 E C -1.255 174.878 176.600 -0.778 0.000 0.977 124 E CA -0.389 55.776 56.400 -0.392 0.000 0.827 124 E CB 1.787 31.288 29.700 -0.332 0.000 1.130 124 E HN 0.288 nan 8.360 nan 0.000 0.394 125 F N 1.125 120.988 119.950 -0.145 0.000 2.588 125 F HA 0.339 4.866 4.527 0.000 0.000 0.310 125 F C -0.750 174.968 175.800 -0.136 0.000 1.082 125 F CA -1.025 56.912 58.000 -0.105 0.000 0.929 125 F CB 1.249 40.207 39.000 -0.071 0.000 1.254 125 F HN 0.251 nan 8.300 nan 0.000 0.455 126 L N 3.148 124.406 121.223 0.058 0.000 2.275 126 L HA 0.767 5.107 4.340 0.000 0.000 0.288 126 L C -1.093 175.782 176.870 0.008 0.000 1.046 126 L CA -0.401 54.426 54.840 -0.021 0.000 0.805 126 L CB 1.188 43.221 42.059 -0.042 0.000 1.193 126 L HN 0.396 nan 8.230 nan 0.000 0.426 127 V N 4.381 124.279 119.914 -0.026 0.000 2.540 127 V HA 0.566 4.686 4.120 0.000 0.000 0.302 127 V C -1.029 175.045 176.094 -0.034 0.000 1.035 127 V CA -0.583 61.708 62.300 -0.015 0.000 0.873 127 V CB 1.796 33.625 31.823 0.011 0.000 0.992 127 V HN 0.732 nan 8.190 nan 0.000 0.428 128 D N 2.699 123.072 120.400 -0.044 0.000 2.890 128 D HA 0.401 5.041 4.640 0.000 0.000 0.233 128 D C -0.025 176.222 176.300 -0.089 0.000 1.306 128 D CA -0.229 53.756 54.000 -0.024 0.000 0.929 128 D CB 2.468 43.319 40.800 0.086 0.000 1.512 128 D HN 0.388 nan 8.370 nan 0.000 0.568 129 V N 1.405 121.232 119.914 -0.146 0.000 3.253 129 V HA 0.609 4.729 4.120 0.000 0.000 0.320 129 V C 0.833 176.955 176.094 0.046 0.000 1.442 129 V CA 0.462 62.647 62.300 -0.192 0.000 1.097 129 V CB 0.892 32.338 31.823 -0.628 0.000 1.008 129 V HN 0.516 nan 8.190 nan 0.000 0.463 130 G N -0.946 107.956 108.800 0.169 0.000 4.238 130 G HA2 0.219 4.179 3.960 0.000 0.000 0.292 130 G HA3 0.219 4.179 3.960 0.000 0.000 0.292 130 G C 0.275 175.483 174.900 0.513 0.000 1.036 130 G CA 0.147 45.460 45.100 0.355 0.000 0.812 130 G HN 0.334 nan 8.290 nan 0.000 0.489 131 F N 1.619 121.642 119.950 0.122 0.000 2.749 131 F HA 0.410 4.937 4.527 0.000 0.000 0.300 131 F C 1.553 177.042 175.800 -0.518 0.000 1.103 131 F CA 0.776 58.711 58.000 -0.108 0.000 1.342 131 F CB 0.616 39.551 39.000 -0.109 0.000 1.098 131 F HN 0.384 nan 8.300 nan 0.000 0.586 132 G N 0.290 108.731 108.800 -0.598 0.000 2.496 132 G HA2 -0.373 3.587 3.960 0.000 0.000 0.243 132 G HA3 -0.373 3.587 3.960 0.000 0.000 0.243 132 G C 0.933 175.587 174.900 -0.410 0.000 1.176 132 G CA 0.199 44.709 45.100 -0.983 0.000 0.940 132 G HN 0.358 nan 8.290 nan 0.000 0.573 133 S N 0.193 115.668 115.700 -0.375 0.000 2.368 133 S HA -0.022 4.448 4.470 0.000 0.000 0.226 133 S C 2.406 176.933 174.600 -0.122 0.000 1.044 133 S CA 2.815 60.931 58.200 -0.140 0.000 1.062 133 S CB -0.624 62.539 63.200 -0.061 0.000 0.931 133 S HN 2.076 nan 8.310 nan 0.000 0.440 134 A N 1.235 123.912 122.820 -0.237 0.000 2.370 134 A HA 0.297 4.617 4.320 0.000 0.000 0.238 134 A C 0.627 178.192 177.584 -0.031 0.000 1.289 134 A CA -0.405 51.484 52.037 -0.246 0.000 0.885 134 A CB -0.501 17.957 19.000 -0.903 0.000 0.961 134 A HN 0.587 nan 8.150 nan 0.000 0.499 135 N N 1.660 120.363 118.700 0.006 0.000 2.458 135 N HA 0.084 4.825 4.740 0.000 0.000 0.258 135 N C -2.759 172.638 175.510 -0.187 0.000 1.219 135 N CA -0.842 52.211 53.050 0.005 0.000 0.902 135 N CB 0.793 39.289 38.487 0.014 0.000 1.076 135 N HN 0.054 nan 8.380 nan 0.000 0.455 136 P HA 0.141 nan 4.420 nan 0.000 0.272 136 P C -2.125 174.982 177.300 -0.321 0.000 1.223 136 P CA -0.974 61.672 63.100 -0.756 0.000 0.784 136 P CB 0.234 31.533 31.700 -0.669 0.000 0.923 137 P HA 0.055 nan 4.420 nan 0.000 0.255 137 P C -0.043 177.201 177.300 -0.093 0.000 1.248 137 P CA 0.741 63.774 63.100 -0.112 0.000 0.807 137 P CB 0.524 32.191 31.700 -0.055 0.000 1.150 138 R N -2.032 118.402 120.500 -0.110 0.000 2.762 138 R HA 0.728 5.068 4.340 0.000 0.000 0.271 138 R C -1.307 174.949 176.300 -0.073 0.000 1.038 138 R CA -1.021 55.032 56.100 -0.077 0.000 0.906 138 R CB 0.281 30.554 30.300 -0.045 0.000 1.259 138 R HN -0.213 nan 8.270 nan 0.000 0.457 139 A N 1.448 124.231 122.820 -0.061 0.000 2.401 139 A HA 0.478 4.798 4.320 0.000 0.000 0.259 139 A C -0.191 177.460 177.584 0.111 0.000 1.103 139 A CA -0.548 51.481 52.037 -0.012 0.000 0.789 139 A CB 0.178 19.106 19.000 -0.120 0.000 1.035 139 A HN 0.493 nan 8.150 nan 0.000 0.491 140 L N 4.453 125.772 121.223 0.161 0.000 2.282 140 L HA 0.365 4.705 4.340 0.000 0.000 0.288 140 L C -2.040 174.961 176.870 0.219 0.000 1.033 140 L CA -2.168 52.773 54.840 0.168 0.000 0.807 140 L CB 1.714 43.811 42.059 0.062 0.000 1.209 140 L HN 0.503 nan 8.230 nan 0.000 0.423 141 P HA -0.045 nan 4.420 nan 0.000 0.265 141 P C -0.789 176.384 177.300 -0.211 0.000 1.193 141 P CA -0.251 62.699 63.100 -0.250 0.000 0.765 141 P CB 0.983 32.600 31.700 -0.137 0.000 0.823 142 L N 6.504 127.527 121.223 -0.334 0.000 2.301 142 L HA 0.513 4.853 4.340 0.000 0.000 0.278 142 L C -2.291 174.480 176.870 -0.164 0.000 1.022 142 L CA -2.391 52.331 54.840 -0.197 0.000 0.854 142 L CB 0.558 42.486 42.059 -0.219 0.000 1.226 142 L HN 0.237 nan 8.230 nan 0.000 0.429 143 P HA 0.509 nan 4.420 nan 0.000 0.281 143 P C -0.244 177.021 177.300 -0.058 0.000 1.281 143 P CA -0.461 62.633 63.100 -0.011 0.000 0.811 143 P CB 1.262 33.003 31.700 0.069 0.000 1.154 144 G N -0.688 108.079 108.800 -0.055 0.000 2.531 144 G HA2 0.309 4.269 3.960 0.000 0.000 0.281 144 G HA3 0.309 4.269 3.960 0.000 0.000 0.281 144 G C -1.075 173.802 174.900 -0.038 0.000 1.382 144 G CA -0.159 44.916 45.100 -0.042 0.000 1.045 144 G HN 0.530 nan 8.290 nan 0.000 0.533 145 D N -1.025 119.374 120.400 -0.002 0.000 2.453 145 D HA 0.234 4.874 4.640 0.000 0.000 0.238 145 D C 0.920 177.257 176.300 0.062 0.000 1.088 145 D CA -0.382 53.630 54.000 0.021 0.000 0.854 145 D CB 1.499 42.322 40.800 0.038 0.000 1.076 145 D HN 0.420 nan 8.370 nan 0.000 0.533 146 E N 1.958 122.195 120.200 0.062 0.000 2.333 146 E HA -0.100 4.250 4.350 0.000 0.000 0.198 146 E C 1.272 178.018 176.600 0.242 0.000 1.007 146 E CA 0.600 57.130 56.400 0.217 0.000 0.845 146 E CB 0.244 30.069 29.700 0.209 0.000 0.766 146 E HN 0.492 nan 8.360 nan 0.000 0.507 147 A N 1.112 124.014 122.820 0.136 0.000 2.251 147 A HA -0.036 4.284 4.320 0.000 0.000 0.209 147 A C 0.526 178.164 177.584 0.090 0.000 1.187 147 A CA -0.027 52.072 52.037 0.104 0.000 0.823 147 A CB 0.231 19.273 19.000 0.070 0.000 0.846 147 A HN 0.006 nan 8.150 nan 0.000 0.486 148 D N 0.205 120.668 120.400 0.105 0.000 2.396 148 D HA 0.529 5.169 4.640 0.000 0.000 0.225 148 D C 1.041 177.400 176.300 0.098 0.000 1.121 148 D CA 0.330 54.382 54.000 0.087 0.000 0.853 148 D CB 1.306 42.155 40.800 0.081 0.000 1.043 148 D HN 0.066 nan 8.370 nan 0.000 0.500 149 A N 3.213 126.074 122.820 0.068 0.000 2.067 149 A HA 0.031 4.351 4.320 0.000 0.000 0.219 149 A C 2.016 179.635 177.584 0.057 0.000 1.158 149 A CA 1.319 53.388 52.037 0.054 0.000 0.661 149 A CB -0.518 18.497 19.000 0.026 0.000 0.801 149 A HN 0.624 nan 8.150 nan 0.000 0.452 150 G N -0.932 107.905 108.800 0.060 0.000 2.498 150 G HA2 -0.110 3.850 3.960 0.000 0.000 0.219 150 G HA3 -0.110 3.850 3.960 0.000 0.000 0.219 150 G C 0.854 175.807 174.900 0.088 0.000 1.119 150 G CA 0.339 45.477 45.100 0.063 0.000 0.766 150 G HN 0.628 nan 8.290 nan 0.000 0.552 151 Q N 0.431 120.300 119.800 0.116 0.000 2.503 151 Q HA 0.367 4.708 4.340 0.000 0.000 0.227 151 Q C 0.813 176.934 176.000 0.203 0.000 1.109 151 Q CA -0.570 55.325 55.803 0.154 0.000 0.922 151 Q CB 1.746 30.576 28.738 0.153 0.000 1.249 151 Q HN 0.145 nan 8.270 nan 0.000 0.530 152 V N 0.717 120.728 119.914 0.162 0.000 2.407 152 V HA -0.115 4.005 4.120 0.000 0.000 0.245 152 V C 0.832 177.006 176.094 0.134 0.000 1.041 152 V CA 1.038 63.409 62.300 0.117 0.000 1.040 152 V CB -0.145 31.703 31.823 0.042 0.000 0.671 152 V HN 0.698 nan 8.190 nan 0.000 0.455 153 H N -0.628 118.526 119.070 0.139 0.000 2.646 153 H HA 0.407 4.963 4.556 0.000 0.000 0.325 153 H C -0.700 174.680 175.328 0.086 0.000 1.075 153 H CA 0.213 56.321 56.048 0.099 0.000 1.421 153 H CB 1.292 31.062 29.762 0.014 0.000 1.461 153 H HN 0.343 nan 8.280 nan 0.000 0.525 154 C N 4.473 123.842 119.300 0.116 0.000 2.811 154 C HA 0.305 4.765 4.460 0.000 0.000 0.352 154 C C -0.743 174.139 174.990 -0.179 0.000 1.098 154 C CA -0.593 58.378 59.018 -0.079 0.000 1.295 154 C CB 0.461 28.015 27.740 -0.310 0.000 1.758 154 C HN 0.590 nan 8.230 nan 0.000 0.488 155 V N 6.693 126.545 119.914 -0.104 0.000 2.465 155 V HA 0.600 4.720 4.120 0.000 0.000 0.279 155 V C 0.137 176.166 176.094 -0.109 0.000 1.045 155 V CA -0.144 62.130 62.300 -0.043 0.000 0.938 155 V CB 1.224 33.087 31.823 0.067 0.000 0.986 155 V HN 0.866 nan 8.190 nan 0.000 0.467 156 R N 3.719 124.137 120.500 -0.137 0.000 2.686 156 R HA 0.553 4.893 4.340 0.000 0.000 0.283 156 R C -1.326 174.860 176.300 -0.190 0.000 0.978 156 R CA -1.055 54.914 56.100 -0.220 0.000 0.897 156 R CB 2.135 32.182 30.300 -0.421 0.000 1.192 156 R HN 0.519 nan 8.270 nan 0.000 0.457 157 L N 4.024 125.075 121.223 -0.287 0.000 2.342 157 L HA 0.101 4.441 4.340 0.000 0.000 0.285 157 L C 0.772 177.406 176.870 -0.393 0.000 1.095 157 L CA 0.206 54.678 54.840 -0.614 0.000 0.843 157 L CB 1.270 42.976 42.059 -0.589 0.000 1.201 157 L HN 0.735 nan 8.230 nan 0.000 0.445 158 V N 0.370 120.067 119.914 -0.361 0.000 3.174 158 V HA 0.337 4.457 4.120 0.000 0.000 0.254 158 V C 0.295 176.287 176.094 -0.171 0.000 1.120 158 V CA 0.536 62.708 62.300 -0.214 0.000 1.114 158 V CB 0.034 31.767 31.823 -0.149 0.000 0.756 158 V HN 0.775 nan 8.190 nan 0.000 0.467 159 D N 0.236 120.512 120.400 -0.207 0.000 2.336 159 D HA 0.378 5.018 4.640 0.000 0.000 0.248 159 D C -2.347 173.871 176.300 -0.135 0.000 1.326 159 D CA -1.575 52.350 54.000 -0.125 0.000 0.973 159 D CB 2.200 42.956 40.800 -0.074 0.000 1.255 159 D HN 0.057 nan 8.370 nan 0.000 0.558 160 P HA -0.119 nan 4.420 nan 0.000 0.216 160 P C 1.281 178.559 177.300 -0.037 0.000 1.153 160 P CA 1.102 64.136 63.100 -0.110 0.000 0.848 160 P CB 0.246 31.901 31.700 -0.075 0.000 0.787 161 H N 0.297 119.321 119.070 -0.077 0.000 2.289 161 H HA -0.119 4.437 4.556 0.000 0.000 0.296 161 H C 1.638 176.939 175.328 -0.044 0.000 1.091 161 H CA 2.265 58.284 56.048 -0.049 0.000 1.274 161 H CB -0.515 29.223 29.762 -0.040 0.000 1.364 161 H HN 0.035 nan 8.280 nan 0.000 0.490 162 A N -0.454 122.453 122.820 0.145 0.000 2.251 162 A HA 0.269 4.589 4.320 0.000 0.000 0.209 162 A C 1.820 179.406 177.584 0.004 0.000 1.187 162 A CA 0.734 52.827 52.037 0.093 0.000 0.823 162 A CB -0.729 18.333 19.000 0.102 0.000 0.846 162 A HN 0.848 nan 8.150 nan 0.000 0.486 163 G N -1.041 107.730 108.800 -0.048 0.000 2.249 163 G HA2 -0.199 3.761 3.960 0.000 0.000 0.273 163 G HA3 -0.199 3.761 3.960 0.000 0.000 0.273 163 G C -0.052 174.801 174.900 -0.078 0.000 1.036 163 G CA 0.499 45.570 45.100 -0.049 0.000 0.824 163 G HN 0.807 nan 8.290 nan 0.000 0.504 164 L N 0.567 121.673 121.223 -0.195 0.000 2.265 164 L HA 0.772 5.112 4.340 0.000 0.000 0.288 164 L C -0.125 176.491 176.870 -0.423 0.000 1.058 164 L CA -1.368 53.357 54.840 -0.191 0.000 0.809 164 L CB 0.372 42.362 42.059 -0.115 0.000 1.179 164 L HN 0.164 nan 8.230 nan 0.000 0.429 165 Y N 2.596 122.583 120.300 -0.522 0.000 2.567 165 Y HA 0.625 5.175 4.550 0.000 0.000 0.333 165 Y C -0.068 175.461 175.900 -0.618 0.000 1.106 165 Y CA -0.679 57.008 58.100 -0.689 0.000 1.157 165 Y CB 1.580 39.344 38.460 -1.160 0.000 1.277 165 Y HN 0.625 nan 8.280 nan 0.000 0.490 166 E N -0.670 119.418 120.200 -0.186 0.000 2.340 166 E HA 0.526 4.876 4.350 0.000 0.000 0.273 166 E C -1.511 175.136 176.600 0.079 0.000 0.891 166 E CA -1.130 55.268 56.400 -0.004 0.000 0.757 166 E CB 2.064 31.749 29.700 -0.025 0.000 1.231 166 E HN 0.340 nan 8.360 nan 0.000 0.439 167 S N 1.287 117.022 115.700 0.058 0.000 2.430 167 S HA 0.650 5.120 4.470 0.000 0.000 0.289 167 S C -0.738 173.749 174.600 -0.189 0.000 1.143 167 S CA -0.067 58.039 58.200 -0.158 0.000 1.067 167 S CB 0.222 63.086 63.200 -0.559 0.000 0.964 167 S HN 0.650 nan 8.310 nan 0.000 0.485 168 A N 3.798 126.576 122.820 -0.071 0.000 2.479 168 A HA 0.874 5.194 4.320 0.000 0.000 0.296 168 A C -0.493 177.203 177.584 0.187 0.000 1.121 168 A CA -0.720 51.367 52.037 0.084 0.000 0.743 168 A CB 1.482 20.569 19.000 0.145 0.000 1.323 168 A HN 1.371 nan 8.150 nan 0.000 0.415 169 V N -1.496 118.584 119.914 0.276 0.000 2.769 169 V HA 0.704 4.824 4.120 0.000 0.000 0.312 169 V C 0.001 176.221 176.094 0.210 0.000 1.061 169 V CA -1.029 61.368 62.300 0.161 0.000 0.931 169 V CB 1.504 33.260 31.823 -0.112 0.000 1.010 169 V HN 0.952 nan 8.190 nan 0.000 0.433 170 R N 2.052 122.529 120.500 -0.039 0.000 2.404 170 R HA 0.497 4.837 4.340 0.000 0.000 0.315 170 R C 0.463 176.571 176.300 -0.319 0.000 1.032 170 R CA 0.742 56.502 56.100 -0.567 0.000 0.992 170 R CB 0.287 30.283 30.300 -0.506 0.000 0.959 170 R HN 1.171 nan 8.270 nan 0.000 0.428 171 G N 2.221 110.813 108.800 -0.347 0.000 2.601 171 G HA2 0.194 4.154 3.960 0.000 0.000 0.317 171 G HA3 0.194 4.154 3.960 0.000 0.000 0.317 171 G C 0.188 174.956 174.900 -0.221 0.000 1.246 171 G CA -0.610 44.372 45.100 -0.197 0.000 1.012 171 G HN 0.627 nan 8.290 nan 0.000 0.494 172 R N -0.808 119.608 120.500 -0.141 0.000 2.090 172 R HA -0.046 4.294 4.340 0.000 0.000 0.228 172 R C 2.435 178.667 176.300 -0.114 0.000 1.110 172 R CA 1.600 57.627 56.100 -0.122 0.000 0.973 172 R CB -0.034 30.215 30.300 -0.085 0.000 0.869 172 R HN 0.523 nan 8.270 nan 0.000 0.440 173 S N -0.943 114.699 115.700 -0.098 0.000 2.577 173 S HA 0.324 4.794 4.470 0.000 0.000 0.219 173 S C 0.615 175.173 174.600 -0.069 0.000 0.962 173 S CA 0.048 58.205 58.200 -0.072 0.000 0.921 173 S CB 1.072 64.240 63.200 -0.053 0.000 0.789 173 S HN 0.480 nan 8.310 nan 0.000 0.497 174 G N 0.258 108.984 108.800 -0.122 0.000 2.315 174 G HA2 0.092 4.052 3.960 0.000 0.000 0.296 174 G HA3 0.092 4.052 3.960 0.000 0.000 0.296 174 G C -1.756 173.043 174.900 -0.169 0.000 1.289 174 G CA -1.064 43.961 45.100 -0.125 0.000 0.996 174 G HN 0.307 nan 8.290 nan 0.000 0.487 175 W N 0.593 121.894 121.300 0.001 0.000 2.304 175 W HA 0.594 5.254 4.660 -0.000 0.000 0.313 175 W C 0.647 177.183 176.519 0.028 0.000 1.323 175 W CA -0.418 56.933 57.345 0.011 0.000 1.223 175 W CB 0.763 30.227 29.460 0.007 0.000 1.237 175 W HN 0.326 nan 8.180 nan 0.000 0.535 176 L N 7.453 128.855 121.223 0.298 0.000 2.255 176 L HA 0.337 4.677 4.340 0.000 0.000 0.289 176 L C -1.829 175.244 176.870 0.339 0.000 1.046 176 L CA -2.239 52.747 54.840 0.244 0.000 0.816 176 L CB 0.453 42.633 42.059 0.201 0.000 1.197 176 L HN 0.077 nan 8.230 nan 0.000 0.427 177 P HA 0.092 nan 4.420 nan 0.000 0.271 177 P C 0.625 178.133 177.300 0.348 0.000 1.220 177 P CA -0.230 63.002 63.100 0.220 0.000 0.768 177 P CB 1.442 33.237 31.700 0.159 0.000 0.848 178 L N 2.897 124.190 121.223 0.117 0.000 2.044 178 L HA -0.031 4.309 4.340 0.000 0.000 0.205 178 L C 0.636 177.551 176.870 0.076 0.000 1.075 178 L CA 1.642 56.478 54.840 -0.006 0.000 0.747 178 L CB -0.704 40.901 42.059 -0.758 0.000 0.903 178 L HN 0.490 nan 8.230 nan 0.000 0.435 179 Y N -2.991 117.342 120.300 0.055 0.000 2.641 179 Y HA 0.621 5.171 4.550 0.000 0.000 0.333 179 Y C -0.840 175.192 175.900 0.220 0.000 1.174 179 Y CA -1.968 56.199 58.100 0.112 0.000 1.057 179 Y CB 0.771 39.235 38.460 0.007 0.000 1.322 179 Y HN -0.181 nan 8.280 nan 0.000 0.457 180 R N 1.662 122.452 120.500 0.484 0.000 2.740 180 R HA 0.810 5.150 4.340 0.000 0.000 0.282 180 R C -1.708 174.890 176.300 0.496 0.000 0.969 180 R CA -0.867 55.463 56.100 0.384 0.000 0.918 180 R CB 2.657 33.063 30.300 0.177 0.000 1.175 180 R HN 0.851 nan 8.270 nan 0.000 0.464 181 F N -1.391 118.688 119.950 0.216 0.000 2.713 181 F HA 0.457 4.984 4.527 0.000 0.000 0.311 181 F C -1.314 174.607 175.800 0.202 0.000 1.141 181 F CA -1.365 56.745 58.000 0.184 0.000 0.939 181 F CB 1.178 40.285 39.000 0.179 0.000 1.325 181 F HN 0.485 nan 8.300 nan 0.000 0.453 182 D N 0.510 121.084 120.400 0.289 0.000 2.449 182 D HA 0.452 5.092 4.640 0.000 0.000 0.250 182 D C -0.181 176.311 176.300 0.320 0.000 1.050 182 D CA -0.816 53.322 54.000 0.229 0.000 1.024 182 D CB 1.529 42.421 40.800 0.152 0.000 1.218 182 D HN 0.688 nan 8.370 nan 0.000 0.566 183 L N -0.891 120.466 121.223 0.224 0.000 2.685 183 L HA 0.233 4.573 4.340 0.000 0.000 0.233 183 L C 1.066 178.021 176.870 0.143 0.000 1.173 183 L CA -0.438 54.506 54.840 0.174 0.000 0.961 183 L CB -0.471 41.645 42.059 0.095 0.000 1.217 183 L HN 0.291 nan 8.230 nan 0.000 0.478 184 R N 3.125 123.708 120.500 0.138 0.000 2.446 184 R HA 0.102 4.442 4.340 0.000 0.000 0.314 184 R C -2.132 174.235 176.300 0.112 0.000 1.003 184 R CA -1.314 54.850 56.100 0.107 0.000 1.018 184 R CB 0.450 30.802 30.300 0.087 0.000 0.945 184 R HN -0.064 nan 8.270 nan 0.000 0.419 185 P HA 0.007 nan 4.420 nan 0.000 0.271 185 P C -1.080 176.291 177.300 0.118 0.000 1.218 185 P CA 0.055 63.229 63.100 0.123 0.000 0.780 185 P CB 0.886 32.658 31.700 0.120 0.000 0.901 186 Q N 1.333 121.229 119.800 0.160 0.000 2.266 186 Q HA 0.483 4.823 4.340 0.000 0.000 0.261 186 Q C -0.119 176.011 176.000 0.217 0.000 0.985 186 Q CA -0.886 55.015 55.803 0.164 0.000 0.873 186 Q CB 1.789 30.665 28.738 0.229 0.000 1.306 186 Q HN 0.451 nan 8.270 nan 0.000 0.447 187 L N 0.961 122.278 121.223 0.156 0.000 2.334 187 L HA 0.237 4.577 4.340 0.000 0.000 0.277 187 L C 1.595 178.662 176.870 0.328 0.000 1.075 187 L CA -0.618 54.343 54.840 0.202 0.000 0.804 187 L CB 1.069 43.190 42.059 0.103 0.000 1.174 187 L HN 0.747 nan 8.230 nan 0.000 0.438 188 W N 3.595 125.008 121.300 0.189 0.000 2.363 188 W HA -0.187 4.473 4.660 -0.000 0.000 0.296 188 W C 1.834 178.491 176.519 0.229 0.000 1.212 188 W CA 1.259 58.761 57.345 0.262 0.000 1.260 188 W CB 0.217 29.758 29.460 0.135 0.000 1.131 188 W HN 0.698 nan 8.180 nan 0.000 0.530 189 I N -0.481 120.072 120.570 -0.028 0.000 2.614 189 I HA -0.186 3.985 4.170 0.000 0.000 0.258 189 I C 1.372 177.345 176.117 -0.241 0.000 1.189 189 I CA 1.445 62.619 61.300 -0.210 0.000 1.462 189 I CB -1.379 36.565 38.000 -0.093 0.000 1.092 189 I HN -0.231 nan 8.210 nan 0.000 0.442 190 D N 0.222 120.497 120.400 -0.208 0.000 2.371 190 D HA -0.106 4.534 4.640 0.000 0.000 0.221 190 D C 1.597 177.616 176.300 -0.469 0.000 0.986 190 D CA 1.124 54.941 54.000 -0.306 0.000 0.899 190 D CB -0.206 40.409 40.800 -0.307 0.000 0.902 190 D HN 0.517 nan 8.370 nan 0.000 0.530 191 Y N 0.176 120.247 120.300 -0.381 0.000 2.511 191 Y HA 0.147 4.697 4.550 0.000 0.000 0.279 191 Y C 2.178 177.732 175.900 -0.577 0.000 1.157 191 Y CA -0.139 57.655 58.100 -0.509 0.000 1.300 191 Y CB -0.065 38.043 38.460 -0.586 0.000 1.052 191 Y HN -0.056 nan 8.280 nan 0.000 0.529 192 I N 1.146 121.502 120.570 -0.356 0.000 2.127 192 I HA -0.234 3.936 4.170 0.000 0.000 0.241 192 I C -0.413 175.630 176.117 -0.123 0.000 1.075 192 I CA 1.196 62.346 61.300 -0.251 0.000 1.334 192 I CB -1.393 36.470 38.000 -0.228 0.000 1.040 192 I HN 0.119 nan 8.210 nan 0.000 0.405 193 P HA -0.097 nan 4.420 nan 0.000 0.221 193 P C 1.402 178.735 177.300 0.056 0.000 1.150 193 P CA 1.393 64.510 63.100 0.028 0.000 0.800 193 P CB -0.132 31.560 31.700 -0.013 0.000 0.787 194 R N -0.162 120.262 120.500 -0.127 0.000 2.066 194 R HA -0.078 4.262 4.340 0.000 0.000 0.232 194 R C 2.453 178.610 176.300 -0.239 0.000 1.131 194 R CA 1.394 57.401 56.100 -0.155 0.000 0.955 194 R CB -0.952 29.204 30.300 -0.239 0.000 0.851 194 R HN 0.266 nan 8.270 nan 0.000 0.432 195 N N 0.441 118.797 118.700 -0.575 0.000 2.166 195 N HA -0.217 4.523 4.740 0.000 0.000 0.186 195 N C 1.600 177.211 175.510 0.168 0.000 1.019 195 N CA 0.991 53.863 53.050 -0.296 0.000 0.856 195 N CB -0.069 38.275 38.487 -0.238 0.000 0.993 195 N HN 0.408 nan 8.380 nan 0.000 0.426 196 W N 1.021 122.317 121.300 -0.007 0.000 2.358 196 W HA -0.256 4.404 4.660 -0.000 0.000 0.303 196 W C 1.943 178.548 176.519 0.144 0.000 1.208 196 W CA 0.863 58.247 57.345 0.065 0.000 1.274 196 W CB -0.552 28.929 29.460 0.035 0.000 1.138 196 W HN 0.118 nan 8.180 nan 0.000 0.515 197 Y N 1.836 122.222 120.300 0.142 0.000 2.097 197 Y HA -0.308 4.243 4.550 0.000 0.000 0.282 197 Y C 2.741 178.720 175.900 0.132 0.000 1.152 197 Y CA 3.366 61.531 58.100 0.108 0.000 1.136 197 Y CB -0.766 37.768 38.460 0.123 0.000 0.975 197 Y HN -0.257 nan 8.280 nan 0.000 0.498 198 T N -0.507 114.272 114.554 0.376 0.000 2.720 198 T HA -0.216 4.134 4.350 0.000 0.000 0.268 198 T C 2.001 176.885 174.700 0.306 0.000 1.037 198 T CA 1.919 64.266 62.100 0.412 0.000 1.144 198 T CB -0.590 68.554 68.868 0.460 0.000 0.864 198 T HN 0.588 nan 8.240 nan 0.000 0.444 199 S N 0.804 116.616 115.700 0.187 0.000 2.478 199 S HA -0.009 4.461 4.470 0.000 0.000 0.222 199 S C 1.955 176.444 174.600 -0.186 0.000 1.008 199 S CA 1.082 59.324 58.200 0.071 0.000 0.928 199 S CB -0.258 62.990 63.200 0.079 0.000 0.781 199 S HN 0.656 nan 8.310 nan 0.000 0.518 200 T N -3.026 111.296 114.554 -0.387 0.000 2.993 200 T HA 0.232 4.582 4.350 0.000 0.000 0.260 200 T C 0.357 174.800 174.700 -0.428 0.000 0.939 200 T CA -0.370 61.406 62.100 -0.540 0.000 0.886 200 T CB -0.546 67.669 68.868 -1.088 0.000 1.209 200 T HN 0.444 nan 8.240 nan 0.000 0.518 201 H N 4.166 122.931 119.070 -0.509 0.000 2.848 201 H HA 0.200 4.756 4.556 0.000 0.000 0.317 201 H C -1.600 173.518 175.328 -0.350 0.000 1.046 201 H CA -1.398 54.348 56.048 -0.504 0.000 1.470 201 H CB 1.797 30.950 29.762 -1.015 0.000 1.483 201 H HN 0.074 nan 8.280 nan 0.000 0.548 202 P HA -0.153 nan 4.420 nan 0.000 0.221 202 P C 0.722 177.861 177.300 -0.268 0.000 1.145 202 P CA 1.269 64.144 63.100 -0.374 0.000 0.795 202 P CB 0.260 31.671 31.700 -0.482 0.000 0.775 203 H N -1.119 118.068 119.070 0.196 0.000 2.539 203 H HA 0.166 4.722 4.556 0.000 0.000 0.269 203 H C 0.656 176.053 175.328 0.116 0.000 0.980 203 H CA 0.053 56.211 56.048 0.185 0.000 1.152 203 H CB -0.053 29.862 29.762 0.254 0.000 1.407 203 H HN 0.111 nan 8.280 nan 0.000 0.564 204 S N 0.908 116.684 115.700 0.128 0.000 2.516 204 S HA 0.030 4.500 4.470 0.000 0.000 0.282 204 S C 1.747 176.384 174.600 0.061 0.000 1.286 204 S CA -0.440 57.819 58.200 0.098 0.000 1.066 204 S CB 0.597 63.844 63.200 0.078 0.000 0.884 204 S HN 0.050 nan 8.310 nan 0.000 0.491 205 V N 6.466 126.362 119.914 -0.029 0.000 2.546 205 V HA -0.195 3.925 4.120 0.000 0.000 0.254 205 V C 1.638 177.610 176.094 -0.203 0.000 1.076 205 V CA 1.997 64.195 62.300 -0.169 0.000 1.087 205 V CB -1.060 30.580 31.823 -0.304 0.000 0.674 205 V HN 0.946 nan 8.190 nan 0.000 0.470 206 F N -0.236 119.793 119.950 0.131 0.000 2.604 206 F HA 0.022 4.549 4.527 0.000 0.000 0.298 206 F C 2.299 178.138 175.800 0.064 0.000 1.131 206 F CA 0.737 58.818 58.000 0.135 0.000 1.457 206 F CB -0.164 38.981 39.000 0.243 0.000 1.095 206 F HN 0.015 nan 8.300 nan 0.000 0.574 207 R N -0.191 120.409 120.500 0.166 0.000 2.334 207 R HA 0.076 4.416 4.340 0.000 0.000 0.216 207 R C 1.133 177.448 176.300 0.026 0.000 0.905 207 R CA 0.207 56.346 56.100 0.066 0.000 1.064 207 R CB -0.003 30.299 30.300 0.003 0.000 1.046 207 R HN 0.397 nan 8.270 nan 0.000 0.508 208 Q N -0.416 119.402 119.800 0.029 0.000 2.281 208 Q HA 0.218 4.558 4.340 0.000 0.000 0.215 208 Q C 0.418 176.425 176.000 0.013 0.000 0.867 208 Q CA 0.032 55.841 55.803 0.010 0.000 0.940 208 Q CB 1.841 30.584 28.738 0.007 0.000 1.111 208 Q HN 0.270 nan 8.270 nan 0.000 0.513 209 G N 0.310 109.126 108.800 0.027 0.000 2.349 209 G HA2 0.300 4.260 3.960 0.000 0.000 0.294 209 G HA3 0.300 4.260 3.960 0.000 0.000 0.294 209 G C -2.292 172.637 174.900 0.048 0.000 1.380 209 G CA -1.016 44.099 45.100 0.025 0.000 0.811 209 G HN 0.001 nan 8.290 nan 0.000 0.519 210 L N 0.255 121.496 121.223 0.031 0.000 2.367 210 L HA 0.704 5.044 4.340 0.000 0.000 0.275 210 L C -0.074 176.837 176.870 0.069 0.000 1.129 210 L CA -0.050 54.808 54.840 0.030 0.000 0.839 210 L CB 0.380 42.426 42.059 -0.021 0.000 1.133 210 L HN 0.465 nan 8.230 nan 0.000 0.453 211 K N 5.188 125.667 120.400 0.133 0.000 2.507 211 K HA 0.845 5.165 4.320 0.000 0.000 0.251 211 K C -1.367 175.384 176.600 0.250 0.000 0.943 211 K CA -0.668 55.751 56.287 0.220 0.000 0.794 211 K CB 1.939 34.672 32.500 0.389 0.000 1.188 211 K HN 0.722 nan 8.250 nan 0.000 0.428 212 A N 1.611 124.544 122.820 0.187 0.000 2.572 212 A HA 0.932 5.252 4.320 0.000 0.000 0.295 212 A C -1.718 176.080 177.584 0.356 0.000 1.072 212 A CA -0.691 51.456 52.037 0.183 0.000 0.691 212 A CB 1.981 20.786 19.000 -0.325 0.000 1.291 212 A HN 0.725 nan 8.150 nan 0.000 0.404 213 A N 0.583 123.726 122.820 0.538 0.000 2.574 213 A HA 0.857 5.177 4.320 0.000 0.000 0.297 213 A C -1.203 176.653 177.584 0.454 0.000 1.062 213 A CA -0.229 52.112 52.037 0.506 0.000 0.686 213 A CB 1.038 20.166 19.000 0.213 0.000 1.285 213 A HN 1.823 nan 8.150 nan 0.000 0.403 214 I N 0.140 120.850 120.570 0.233 0.000 2.984 214 I HA 0.479 4.649 4.170 0.000 0.000 0.303 214 I C -0.921 175.177 176.117 -0.032 0.000 1.381 214 I CA -0.247 61.089 61.300 0.060 0.000 0.988 214 I CB 2.495 40.460 38.000 -0.059 0.000 1.307 214 I HN 0.651 nan 8.210 nan 0.000 0.460 215 T N 4.305 118.839 114.554 -0.034 0.000 2.799 215 T HA 0.355 4.705 4.350 0.000 0.000 0.286 215 T C -0.821 173.833 174.700 -0.075 0.000 0.973 215 T CA -0.279 61.793 62.100 -0.046 0.000 1.035 215 T CB 0.844 69.694 68.868 -0.030 0.000 0.932 215 T HN 0.471 nan 8.240 nan 0.000 0.469 216 E N 2.084 122.237 120.200 -0.077 0.000 2.281 216 E HA 0.474 4.824 4.350 0.000 0.000 0.266 216 E C 0.613 177.181 176.600 -0.055 0.000 0.893 216 E CA -0.216 56.137 56.400 -0.078 0.000 0.798 216 E CB 1.091 30.729 29.700 -0.103 0.000 1.245 216 E HN 0.847 nan 8.360 nan 0.000 0.410 217 G N 5.060 113.833 108.800 -0.044 0.000 2.591 217 G HA2 -0.342 3.618 3.960 0.000 0.000 0.298 217 G HA3 -0.342 3.618 3.960 0.000 0.000 0.298 217 G C 0.383 175.266 174.900 -0.028 0.000 1.195 217 G CA 0.500 45.580 45.100 -0.033 0.000 0.989 217 G HN 0.681 nan 8.290 nan 0.000 0.551 218 D N 1.204 121.589 120.400 -0.025 0.000 2.328 218 D HA 0.281 4.921 4.640 0.000 0.000 0.226 218 D C 0.990 177.278 176.300 -0.021 0.000 1.066 218 D CA 0.549 54.538 54.000 -0.019 0.000 0.861 218 D CB 0.168 40.959 40.800 -0.016 0.000 0.912 218 D HN 0.346 nan 8.370 nan 0.000 0.521 219 L N 0.055 121.259 121.223 -0.031 0.000 2.341 219 L HA 0.485 4.825 4.340 0.000 0.000 0.267 219 L C 0.083 176.932 176.870 -0.035 0.000 1.009 219 L CA -1.227 53.591 54.840 -0.037 0.000 0.819 219 L CB 2.141 44.166 42.059 -0.056 0.000 1.323 219 L HN -0.365 nan 8.230 nan 0.000 0.425 220 R N 2.231 122.718 120.500 -0.022 0.000 2.229 220 R HA 0.567 4.907 4.340 0.000 0.000 0.332 220 R C -1.374 174.925 176.300 -0.001 0.000 0.989 220 R CA -0.199 55.898 56.100 -0.005 0.000 0.842 220 R CB 0.426 30.736 30.300 0.017 0.000 1.119 220 R HN 0.504 nan 8.270 nan 0.000 0.456 221 L N 4.056 125.277 121.223 -0.004 0.000 2.334 221 L HA 0.583 4.923 4.340 0.000 0.000 0.277 221 L C 0.126 177.175 176.870 0.299 0.000 1.075 221 L CA -0.682 54.190 54.840 0.054 0.000 0.804 221 L CB 1.730 43.715 42.059 -0.124 0.000 1.174 221 L HN 0.824 nan 8.230 nan 0.000 0.438 222 T N 0.108 114.923 114.554 0.434 0.000 2.896 222 T HA 0.699 5.049 4.350 0.000 0.000 0.297 222 T C -0.992 174.021 174.700 0.521 0.000 1.108 222 T CA -0.828 61.552 62.100 0.467 0.000 1.004 222 T CB 2.163 71.170 68.868 0.231 0.000 1.159 222 T HN 0.135 nan 8.240 nan 0.000 0.499 223 L N 1.243 122.632 121.223 0.277 0.000 2.385 223 L HA 0.828 5.168 4.340 0.000 0.000 0.273 223 L C -0.426 176.503 176.870 0.098 0.000 0.990 223 L CA -1.065 53.862 54.840 0.146 0.000 0.821 223 L CB 1.587 43.580 42.059 -0.111 0.000 1.279 223 L HN 1.162 nan 8.230 nan 0.000 0.412 224 A N 2.551 125.428 122.820 0.096 0.000 2.409 224 A HA 0.705 5.025 4.320 0.000 0.000 0.300 224 A C -0.035 177.578 177.584 0.049 0.000 1.273 224 A CA -0.383 51.695 52.037 0.069 0.000 0.774 224 A CB 0.373 19.414 19.000 0.069 0.000 1.144 224 A HN 0.824 nan 8.150 nan 0.000 0.472 225 D N 1.746 122.164 120.400 0.029 0.000 3.452 225 D HA -0.257 4.383 4.640 0.000 0.000 0.164 225 D C 1.471 177.779 176.300 0.013 0.000 1.074 225 D CA 2.467 56.475 54.000 0.014 0.000 1.069 225 D CB -0.987 39.824 40.800 0.017 0.000 0.527 225 D HN 0.913 nan 8.370 nan 0.000 0.558 226 G N -0.477 108.335 108.800 0.021 0.000 2.920 226 G HA2 0.242 4.202 3.960 0.000 0.000 0.208 226 G HA3 0.242 4.202 3.960 0.000 0.000 0.208 226 G C 0.413 175.356 174.900 0.072 0.000 1.159 226 G CA 0.113 45.229 45.100 0.028 0.000 0.784 226 G HN 0.341 nan 8.290 nan 0.000 0.535 227 L N 1.150 122.427 121.223 0.090 0.000 2.261 227 L HA 0.576 4.916 4.340 0.000 0.000 0.289 227 L C -1.133 175.875 176.870 0.229 0.000 1.059 227 L CA -1.332 53.587 54.840 0.130 0.000 0.816 227 L CB 0.485 42.598 42.059 0.090 0.000 1.191 227 L HN -0.015 nan 8.230 nan 0.000 0.431 228 F N 4.877 124.864 119.950 0.062 0.000 2.405 228 F HA 0.747 5.274 4.527 0.000 0.000 0.355 228 F C 0.415 176.270 175.800 0.091 0.000 1.121 228 F CA -1.113 56.947 58.000 0.099 0.000 1.112 228 F CB 0.929 39.991 39.000 0.103 0.000 1.126 228 F HN 0.508 nan 8.300 nan 0.000 0.481 229 G N 5.033 113.816 108.800 -0.027 0.000 2.482 229 G HA2 0.578 4.538 3.960 0.000 0.000 0.317 229 G HA3 0.578 4.538 3.960 0.000 0.000 0.317 229 G C -1.808 172.925 174.900 -0.279 0.000 1.241 229 G CA -0.731 44.279 45.100 -0.149 0.000 0.967 229 G HN 0.582 nan 8.290 nan 0.000 0.482 230 Q N 0.631 120.282 119.800 -0.249 0.000 2.275 230 Q HA 0.383 4.723 4.340 0.000 0.000 0.266 230 Q C -0.734 175.207 176.000 -0.099 0.000 1.002 230 Q CA -0.665 55.015 55.803 -0.205 0.000 0.761 230 Q CB 3.037 31.611 28.738 -0.274 0.000 1.255 230 Q HN 0.570 nan 8.270 nan 0.000 0.446 231 R N 1.444 121.913 120.500 -0.051 0.000 2.393 231 R HA 0.557 4.897 4.340 0.000 0.000 0.315 231 R C 0.161 176.453 176.300 -0.013 0.000 0.952 231 R CA -0.015 56.075 56.100 -0.017 0.000 0.842 231 R CB 1.054 31.364 30.300 0.017 0.000 1.163 231 R HN 0.810 nan 8.270 nan 0.000 0.450 232 A N 2.888 125.701 122.820 -0.011 0.000 2.172 232 A HA 0.126 4.446 4.320 0.000 0.000 0.216 232 A C 1.405 178.993 177.584 0.007 0.000 1.154 232 A CA 1.236 53.268 52.037 -0.007 0.000 0.701 232 A CB -0.232 18.763 19.000 -0.009 0.000 0.789 232 A HN 1.145 nan 8.150 nan 0.000 0.465 233 G N -1.199 107.612 108.800 0.019 0.000 2.254 233 G HA2 -0.250 3.710 3.960 0.000 0.000 0.225 233 G HA3 -0.250 3.710 3.960 0.000 0.000 0.225 233 G C 0.828 175.752 174.900 0.039 0.000 1.003 233 G CA 0.494 45.617 45.100 0.037 0.000 0.622 233 G HN 0.419 nan 8.290 nan 0.000 0.507 234 N N 0.568 119.282 118.700 0.024 0.000 2.322 234 N HA 0.360 5.100 4.740 0.000 0.000 0.181 234 N C 1.725 177.244 175.510 0.014 0.000 1.088 234 N CA 1.813 54.873 53.050 0.017 0.000 0.885 234 N CB 0.523 39.016 38.487 0.009 0.000 1.013 234 N HN 1.479 nan 8.380 nan 0.000 0.472 235 G N 0.391 109.201 108.800 0.016 0.000 2.198 235 G HA2 -0.181 3.779 3.960 0.000 0.000 0.156 235 G HA3 -0.181 3.779 3.960 0.000 0.000 0.156 235 G C -0.267 174.640 174.900 0.011 0.000 1.012 235 G CA -0.491 44.623 45.100 0.023 0.000 0.692 235 G HN 0.245 nan 8.290 nan 0.000 0.492 236 E N 1.413 121.614 120.200 0.001 0.000 2.299 236 E HA 0.431 4.781 4.350 0.000 0.000 0.272 236 E C -0.544 176.049 176.600 -0.011 0.000 1.043 236 E CA 0.415 56.812 56.400 -0.006 0.000 0.895 236 E CB 0.437 30.131 29.700 -0.011 0.000 1.011 236 E HN 0.150 nan 8.360 nan 0.000 0.432 237 T N 5.222 119.767 114.554 -0.013 0.000 2.812 237 T HA 0.392 4.742 4.350 0.000 0.000 0.282 237 T C -0.114 174.564 174.700 -0.037 0.000 0.990 237 T CA -0.608 61.478 62.100 -0.024 0.000 0.960 237 T CB 0.713 69.577 68.868 -0.006 0.000 0.948 237 T HN 0.349 nan 8.240 nan 0.000 0.438 238 L N 3.264 124.448 121.223 -0.065 0.000 2.309 238 L HA 0.574 4.914 4.340 0.000 0.000 0.282 238 L C 0.132 176.944 176.870 -0.097 0.000 1.036 238 L CA -0.708 54.090 54.840 -0.072 0.000 0.806 238 L CB 1.411 43.421 42.059 -0.083 0.000 1.220 238 L HN 0.538 nan 8.230 nan 0.000 0.429 239 Q N 2.738 122.503 119.800 -0.059 0.000 2.421 239 Q HA 0.648 4.988 4.340 0.000 0.000 0.280 239 Q C -1.209 174.791 176.000 0.000 0.000 1.085 239 Q CA -0.939 54.840 55.803 -0.039 0.000 0.807 239 Q CB 3.547 32.284 28.738 -0.003 0.000 1.405 239 Q HN 0.419 nan 8.270 nan 0.000 0.419 240 R N 1.155 121.684 120.500 0.048 0.000 2.515 240 R HA 0.184 4.524 4.340 0.000 0.000 0.278 240 R C -1.354 175.021 176.300 0.125 0.000 1.107 240 R CA -0.514 55.639 56.100 0.088 0.000 0.945 240 R CB 1.463 31.839 30.300 0.127 0.000 1.219 240 R HN 0.502 nan 8.270 nan 0.000 0.434 241 Q N 3.497 123.350 119.800 0.088 0.000 2.293 241 Q HA 0.146 4.486 4.340 0.000 0.000 0.263 241 Q C -0.277 175.774 176.000 0.085 0.000 1.002 241 Q CA -0.354 55.498 55.803 0.082 0.000 0.910 241 Q CB 0.940 29.709 28.738 0.052 0.000 1.185 241 Q HN 0.359 nan 8.270 nan 0.000 0.401 242 L N 2.845 124.119 121.223 0.086 0.000 2.456 242 L HA -0.008 4.332 4.340 0.000 0.000 0.272 242 L C 1.729 178.620 176.870 0.034 0.000 1.189 242 L CA 0.687 55.563 54.840 0.059 0.000 0.846 242 L CB 0.281 42.354 42.059 0.023 0.000 1.111 242 L HN 0.609 nan 8.230 nan 0.000 0.475 243 R N 1.911 122.428 120.500 0.028 0.000 2.073 243 R HA -0.014 4.326 4.340 0.000 0.000 0.229 243 R C -0.318 175.988 176.300 0.010 0.000 1.120 243 R CA 1.554 57.666 56.100 0.020 0.000 0.967 243 R CB 0.121 30.433 30.300 0.021 0.000 0.862 243 R HN 0.826 nan 8.270 nan 0.000 0.436 244 D N -2.821 117.581 120.400 0.003 0.000 2.639 244 D HA 0.020 4.660 4.640 0.000 0.000 0.271 244 D C 0.521 176.813 176.300 -0.013 0.000 1.254 244 D CA -0.426 53.572 54.000 -0.004 0.000 0.810 244 D CB 0.760 41.559 40.800 -0.003 0.000 1.351 244 D HN -0.197 nan 8.370 nan 0.000 0.427 245 V N 0.460 120.364 119.914 -0.016 0.000 2.490 245 V HA -0.206 3.914 4.120 0.000 0.000 0.250 245 V C 1.978 178.055 176.094 -0.028 0.000 1.061 245 V CA 2.097 64.383 62.300 -0.025 0.000 1.064 245 V CB -0.950 30.860 31.823 -0.023 0.000 0.670 245 V HN 0.545 nan 8.190 nan 0.000 0.461 246 E N 0.307 120.494 120.200 -0.021 0.000 2.077 246 E HA -0.226 4.124 4.350 0.000 0.000 0.193 246 E C 2.222 178.807 176.600 -0.025 0.000 0.989 246 E CA 1.501 57.889 56.400 -0.020 0.000 0.800 246 E CB -0.265 29.427 29.700 -0.013 0.000 0.746 246 E HN 0.733 nan 8.360 nan 0.000 0.452 247 E N 0.269 120.454 120.200 -0.026 0.000 2.072 247 E HA -0.146 4.204 4.350 0.000 0.000 0.191 247 E C 2.035 178.595 176.600 -0.065 0.000 0.985 247 E CA 0.554 56.933 56.400 -0.034 0.000 0.801 247 E CB -0.076 29.611 29.700 -0.020 0.000 0.750 247 E HN 0.226 nan 8.360 nan 0.000 0.452 248 L N 0.527 121.709 121.223 -0.069 0.000 2.012 248 L HA -0.219 4.121 4.340 0.000 0.000 0.210 248 L C 2.303 179.115 176.870 -0.097 0.000 1.073 248 L CA 1.058 55.838 54.840 -0.100 0.000 0.748 248 L CB -0.222 41.790 42.059 -0.078 0.000 0.891 248 L HN 0.283 nan 8.230 nan 0.000 0.431 249 L N 0.209 121.392 121.223 -0.066 0.000 2.083 249 L HA -0.257 4.083 4.340 0.000 0.000 0.209 249 L C 2.237 179.083 176.870 -0.041 0.000 1.083 249 L CA 2.149 56.957 54.840 -0.053 0.000 0.752 249 L CB -1.054 40.981 42.059 -0.039 0.000 0.899 249 L HN 0.419 nan 8.230 nan 0.000 0.433 250 D N -0.520 119.858 120.400 -0.038 0.000 2.097 250 D HA -0.210 4.430 4.640 0.000 0.000 0.195 250 D C 2.242 178.529 176.300 -0.022 0.000 0.989 250 D CA 1.287 55.272 54.000 -0.025 0.000 0.827 250 D CB -0.086 40.701 40.800 -0.022 0.000 0.966 250 D HN 0.326 nan 8.370 nan 0.000 0.456 251 I N 0.026 120.563 120.570 -0.055 0.000 2.226 251 I HA -0.229 3.941 4.170 0.000 0.000 0.245 251 I C 2.371 178.545 176.117 0.095 0.000 1.100 251 I CA 0.740 62.009 61.300 -0.051 0.000 1.374 251 I CB -0.175 37.673 38.000 -0.252 0.000 1.057 251 I HN 0.173 nan 8.210 nan 0.000 0.413 252 L N -0.178 121.052 121.223 0.012 0.000 2.079 252 L HA -0.271 4.069 4.340 0.000 0.000 0.210 252 L C 2.435 179.362 176.870 0.095 0.000 1.081 252 L CA 1.563 56.422 54.840 0.032 0.000 0.752 252 L CB -0.485 41.522 42.059 -0.087 0.000 0.896 252 L HN 0.340 nan 8.230 nan 0.000 0.433 253 Q N -1.421 118.406 119.800 0.044 0.000 2.354 253 Q HA -0.081 4.259 4.340 0.000 0.000 0.203 253 Q C 2.040 178.066 176.000 0.042 0.000 0.933 253 Q CA 1.548 57.373 55.803 0.036 0.000 0.901 253 Q CB 0.207 28.951 28.738 0.010 0.000 1.007 253 Q HN 0.659 nan 8.270 nan 0.000 0.495 254 T N -1.895 112.687 114.554 0.047 0.000 3.053 254 T HA 0.109 4.459 4.350 0.000 0.000 0.236 254 T C 1.819 176.530 174.700 0.017 0.000 0.996 254 T CA -0.243 61.872 62.100 0.025 0.000 1.185 254 T CB 0.056 68.932 68.868 0.013 0.000 0.892 254 T HN -0.058 nan 8.240 nan 0.000 0.432 255 R N 0.715 121.230 120.500 0.025 0.000 2.090 255 R HA 0.246 4.586 4.340 0.000 0.000 0.228 255 R C 1.750 177.913 176.300 -0.230 0.000 1.110 255 R CA 0.802 56.848 56.100 -0.090 0.000 0.973 255 R CB -0.940 29.307 30.300 -0.089 0.000 0.869 255 R HN 0.471 nan 8.270 nan 0.000 0.440 256 F N 0.481 120.430 119.950 -0.002 0.000 2.727 256 F HA 0.257 4.784 4.527 -0.000 0.000 0.302 256 F C 0.525 176.322 175.800 -0.005 0.000 1.097 256 F CA -0.204 57.802 58.000 0.010 0.000 1.330 256 F CB 0.151 39.157 39.000 0.010 0.000 1.084 256 F HN -0.116 nan 8.300 nan 0.000 0.578 257 R N 0.100 120.665 120.500 0.108 0.000 3.776 257 R HA -0.181 4.159 4.340 0.000 0.000 0.312 257 R C -0.749 175.586 176.300 0.057 0.000 1.181 257 R CA 0.176 56.304 56.100 0.047 0.000 0.836 257 R CB -2.614 27.687 30.300 0.001 0.000 1.324 257 R HN 0.258 nan 8.270 nan 0.000 0.501 258 L N 0.754 122.020 121.223 0.072 0.000 2.312 258 L HA 0.384 4.724 4.340 0.000 0.000 0.281 258 L C 0.830 177.713 176.870 0.021 0.000 1.070 258 L CA -0.580 54.286 54.840 0.042 0.000 0.805 258 L CB 1.330 43.407 42.059 0.030 0.000 1.174 258 L HN 0.092 nan 8.230 nan 0.000 0.434 259 R N 3.886 124.392 120.500 0.011 0.000 2.202 259 R HA 0.552 4.892 4.340 0.000 0.000 0.334 259 R C -1.356 174.937 176.300 -0.012 0.000 1.036 259 R CA -0.397 55.705 56.100 0.002 0.000 0.878 259 R CB 0.522 30.825 30.300 0.004 0.000 1.067 259 R HN 0.581 nan 8.270 nan 0.000 0.457 260 L N 3.945 125.160 121.223 -0.013 0.000 2.325 260 L HA 0.308 4.648 4.340 0.000 0.000 0.281 260 L C -0.380 176.479 176.870 -0.018 0.000 1.004 260 L CA -1.015 53.813 54.840 -0.021 0.000 0.823 260 L CB 1.848 43.892 42.059 -0.024 0.000 1.236 260 L HN 0.669 nan 8.230 nan 0.000 0.415 261 D N 5.285 125.674 120.400 -0.020 0.000 2.450 261 D HA 0.042 4.682 4.640 0.000 0.000 0.247 261 D C -1.335 174.956 176.300 -0.015 0.000 1.162 261 D CA -0.917 53.073 54.000 -0.016 0.000 0.879 261 D CB 1.192 41.982 40.800 -0.017 0.000 1.163 261 D HN 0.282 nan 8.370 nan 0.000 0.472 262 P HA -0.101 nan 4.420 nan 0.000 0.225 262 P C 0.201 177.494 177.300 -0.011 0.000 1.148 262 P CA 0.768 63.862 63.100 -0.011 0.000 0.779 262 P CB 0.292 31.988 31.700 -0.008 0.000 0.780 263 A N 0.049 122.862 122.820 -0.011 0.000 1.970 263 A HA 0.076 4.396 4.320 0.000 0.000 0.204 263 A C 2.128 179.705 177.584 -0.012 0.000 1.325 263 A CA 1.053 53.084 52.037 -0.011 0.000 0.767 263 A CB -0.697 18.298 19.000 -0.009 0.000 0.949 263 A HN 0.260 nan 8.150 nan 0.000 0.481 264 S N -1.049 114.643 115.700 -0.014 0.000 2.535 264 S HA 0.212 4.682 4.470 0.000 0.000 0.214 264 S C 1.065 175.654 174.600 -0.019 0.000 0.980 264 S CA 0.784 58.975 58.200 -0.015 0.000 0.907 264 S CB 0.235 63.426 63.200 -0.015 0.000 0.790 264 S HN 0.563 nan 8.310 nan 0.000 0.510 265 E N 0.274 120.461 120.200 -0.021 0.000 2.713 265 E HA 0.197 4.547 4.350 0.000 0.000 0.201 265 E C 1.681 178.266 176.600 -0.027 0.000 0.935 265 E CA 0.371 56.756 56.400 -0.027 0.000 1.273 265 E CB 0.099 29.781 29.700 -0.030 0.000 1.221 265 E HN 0.201 nan 8.360 nan 0.000 0.547 266 V N 2.563 122.462 119.914 -0.024 0.000 2.287 266 V HA -0.180 3.940 4.120 0.000 0.000 0.248 266 V C -0.963 175.118 176.094 -0.022 0.000 1.053 266 V CA 2.207 64.493 62.300 -0.024 0.000 1.027 266 V CB -1.303 30.508 31.823 -0.020 0.000 0.646 266 V HN 0.166 nan 8.190 nan 0.000 0.447 267 P HA -0.156 nan 4.420 nan 0.000 0.215 267 P C 1.661 178.950 177.300 -0.019 0.000 1.153 267 P CA 2.116 65.205 63.100 -0.017 0.000 0.853 267 P CB -0.157 31.535 31.700 -0.015 0.000 0.788 268 A N -0.848 121.960 122.820 -0.021 0.000 1.929 268 A HA -0.114 4.206 4.320 0.000 0.000 0.216 268 A C 2.232 179.800 177.584 -0.026 0.000 1.176 268 A CA 1.187 53.211 52.037 -0.022 0.000 0.628 268 A CB -1.575 17.411 19.000 -0.023 0.000 0.816 268 A HN 0.095 nan 8.150 nan 0.000 0.444 269 L N -0.690 120.516 121.223 -0.030 0.000 2.046 269 L HA -0.211 4.129 4.340 0.000 0.000 0.208 269 L C 3.117 179.968 176.870 -0.032 0.000 1.077 269 L CA 1.045 55.865 54.840 -0.035 0.000 0.747 269 L CB -0.583 41.451 42.059 -0.041 0.000 0.896 269 L HN 0.444 nan 8.230 nan 0.000 0.432 270 A N 0.054 122.858 122.820 -0.028 0.000 1.908 270 A HA -0.278 4.042 4.320 0.000 0.000 0.218 270 A C 2.440 180.011 177.584 -0.022 0.000 1.181 270 A CA 2.044 54.066 52.037 -0.025 0.000 0.627 270 A CB -0.602 18.385 19.000 -0.021 0.000 0.818 270 A HN 0.363 nan 8.150 nan 0.000 0.445 271 R N -1.073 119.415 120.500 -0.020 0.000 2.066 271 R HA -0.078 4.262 4.340 0.000 0.000 0.232 271 R C 2.393 178.681 176.300 -0.020 0.000 1.131 271 R CA 1.084 57.173 56.100 -0.018 0.000 0.955 271 R CB -0.200 30.090 30.300 -0.017 0.000 0.851 271 R HN 0.351 nan 8.270 nan 0.000 0.432 272 R N 0.484 120.970 120.500 -0.023 0.000 2.092 272 R HA -0.072 4.268 4.340 0.000 0.000 0.231 272 R C 2.240 178.526 176.300 -0.024 0.000 1.119 272 R CA 1.042 57.127 56.100 -0.024 0.000 0.970 272 R CB -0.373 29.910 30.300 -0.028 0.000 0.864 272 R HN 0.346 nan 8.270 nan 0.000 0.440 273 L N -0.052 121.154 121.223 -0.027 0.000 2.313 273 L HA 0.043 4.383 4.340 0.000 0.000 0.214 273 L C 2.535 179.392 176.870 -0.022 0.000 1.119 273 L CA 0.563 55.386 54.840 -0.028 0.000 0.809 273 L CB -0.568 41.468 42.059 -0.038 0.000 0.933 273 L HN 0.089 nan 8.230 nan 0.000 0.449 274 A N 0.875 123.684 122.820 -0.019 0.000 1.986 274 A HA -0.187 4.133 4.320 0.000 0.000 0.220 274 A C 2.333 179.910 177.584 -0.011 0.000 1.171 274 A CA 1.903 53.932 52.037 -0.014 0.000 0.640 274 A CB -1.072 17.920 19.000 -0.013 0.000 0.811 274 A HN 0.447 nan 8.150 nan 0.000 0.451 275 G N -0.760 108.033 108.800 -0.011 0.000 2.534 275 G HA2 0.066 4.026 3.960 0.000 0.000 0.217 275 G HA3 0.066 4.026 3.960 0.000 0.000 0.217 275 G C 1.329 176.226 174.900 -0.006 0.000 1.128 275 G CA 0.732 45.827 45.100 -0.008 0.000 0.784 275 G HN 0.474 nan 8.290 nan 0.000 0.542 276 L N 0.144 121.362 121.223 -0.008 0.000 2.418 276 L HA 0.405 4.745 4.340 0.000 0.000 0.218 276 L C 1.172 178.042 176.870 -0.000 0.000 1.125 276 L CA 0.574 55.412 54.840 -0.004 0.000 0.835 276 L CB -0.619 41.436 42.059 -0.008 0.000 0.953 276 L HN 0.293 nan 8.230 nan 0.000 0.454 277 I N 0.000 120.569 120.570 -0.002 0.000 2.984 277 I HA 0.000 4.170 4.170 0.000 0.000 0.288 277 I CA 0.000 nan 61.300 nan 0.000 1.566 277 I CB 0.000 nan 38.000 nan 0.000 1.214 277 I HN 0.000 nan 8.210 nan 0.000 0.494