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 1sxi_1_M DATA FIRST_RESID 60 DATA SEQUENCE TTTVGVIIPD ISNIFYAELA RGIEDIATXY KYNIILSNSD QNQDKELHLL DATA SEQUENCE NNXLGKQVDG IIFXSGNVTE EHVEELKKSP VPVVLAASIE STNQIPSVTI DATA SEQUENCE DYEQAAFDAV QSLIDSGHKN IAFVSGTLEE PINHAKKVKG YKRALTESGL DATA SEQUENCE PVRDSYIVEG DYTYDSGIEA VEKLLEEDEK PTAIFVGTDE XALGVIHGAQ DATA SEQUENCE DRGLNVPNDL EIIGFDNTRL STXVRPQLTS VVQPXYDIGA VAXRLLTKYX DATA SEQUENCE NKETVDSSIV QLPHRIEFRQ STK 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 60 T HA 0.000 nan 4.350 nan 0.000 0.228 60 T C 0.000 174.663 174.700 -0.062 0.000 1.109 60 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 60 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 61 T N 2.891 117.380 114.554 -0.109 0.000 2.870 61 T HA 0.513 4.863 4.350 -0.000 0.000 0.300 61 T C -0.498 174.065 174.700 -0.228 0.000 0.989 61 T CA 0.770 62.718 62.100 -0.252 0.000 1.139 61 T CB 0.459 69.017 68.868 -0.517 0.000 0.920 61 T HN 0.518 nan 8.240 nan 0.000 0.537 62 T N 3.793 118.231 114.554 -0.193 0.000 2.952 62 T HA 0.532 4.882 4.350 -0.000 0.000 0.305 62 T C -1.261 173.389 174.700 -0.083 0.000 1.064 62 T CA -0.658 61.385 62.100 -0.094 0.000 1.008 62 T CB 1.449 70.293 68.868 -0.041 0.000 1.078 62 T HN 0.664 nan 8.240 nan 0.000 0.459 63 V N 3.780 123.683 119.914 -0.018 0.000 2.581 63 V HA 0.941 5.061 4.120 -0.000 0.000 0.303 63 V C 0.262 176.366 176.094 0.016 0.000 1.041 63 V CA -0.045 62.257 62.300 0.005 0.000 0.907 63 V CB 1.450 33.312 31.823 0.065 0.000 0.994 63 V HN 1.134 nan 8.190 nan 0.000 0.442 64 G N 4.953 113.757 108.800 0.007 0.000 2.437 64 G HA2 0.538 4.498 3.960 -0.000 0.000 0.315 64 G HA3 0.538 4.498 3.960 -0.000 0.000 0.315 64 G C -0.781 174.133 174.900 0.023 0.000 1.210 64 G CA -0.202 44.904 45.100 0.011 0.000 0.943 64 G HN 1.210 nan 8.290 nan 0.000 0.471 65 V N 4.222 124.152 119.914 0.026 0.000 2.567 65 V HA 0.624 4.744 4.120 -0.000 0.000 0.289 65 V C -0.198 175.913 176.094 0.028 0.000 1.049 65 V CA -0.875 61.443 62.300 0.030 0.000 0.969 65 V CB 1.091 32.922 31.823 0.014 0.000 0.995 65 V HN 0.539 nan 8.190 nan 0.000 0.471 66 I N 8.326 128.931 120.570 0.058 0.000 2.412 66 I HA 0.347 4.517 4.170 -0.000 0.000 0.279 66 I C -0.054 176.019 176.117 -0.073 0.000 1.063 66 I CA -0.520 60.815 61.300 0.058 0.000 1.193 66 I CB 1.048 39.194 38.000 0.244 0.000 1.370 66 I HN 0.607 nan 8.210 nan 0.000 0.479 67 I N 6.077 126.562 120.570 -0.142 0.000 2.488 67 I HA 0.430 4.600 4.170 -0.000 0.000 0.299 67 I C -1.925 174.007 176.117 -0.307 0.000 0.984 67 I CA -2.375 58.728 61.300 -0.328 0.000 1.250 67 I CB 1.103 38.926 38.000 -0.295 0.000 1.389 67 I HN 0.232 nan 8.210 nan 0.000 0.488 68 P HA -0.045 nan 4.420 nan 0.000 0.226 68 P C -0.180 177.044 177.300 -0.127 0.000 1.153 68 P CA 1.004 63.955 63.100 -0.247 0.000 0.777 68 P CB 0.280 31.828 31.700 -0.254 0.000 0.794 69 D N -0.678 119.642 120.400 -0.133 0.000 2.192 69 D HA 0.006 4.646 4.640 -0.000 0.000 0.200 69 D C 0.361 176.689 176.300 0.047 0.000 1.281 69 D CA -0.469 53.532 54.000 0.002 0.000 0.895 69 D CB 0.016 40.863 40.800 0.078 0.000 1.643 69 D HN -0.276 nan 8.370 nan 0.000 0.510 70 I N 2.593 123.177 120.570 0.023 0.000 2.850 70 I HA -0.121 4.049 4.170 -0.000 0.000 0.266 70 I C 0.957 177.113 176.117 0.066 0.000 1.257 70 I CA 1.281 62.606 61.300 0.041 0.000 1.465 70 I CB -0.337 37.674 38.000 0.018 0.000 1.091 70 I HN 0.372 nan 8.210 nan 0.000 0.467 71 S N -0.591 115.152 115.700 0.072 0.000 2.618 71 S HA 0.088 4.558 4.470 -0.000 0.000 0.242 71 S C 0.424 175.079 174.600 0.091 0.000 0.972 71 S CA -0.626 57.615 58.200 0.069 0.000 1.004 71 S CB -0.966 62.266 63.200 0.054 0.000 0.778 71 S HN 0.562 nan 8.310 nan 0.000 0.459 72 N N 1.397 120.176 118.700 0.132 0.000 2.558 72 N HA 0.262 5.002 4.740 -0.000 0.000 0.242 72 N C 1.054 176.639 175.510 0.125 0.000 0.979 72 N CA -0.747 52.392 53.050 0.150 0.000 0.931 72 N CB 0.540 39.179 38.487 0.253 0.000 1.122 72 N HN 0.183 nan 8.380 nan 0.000 0.508 73 I N 2.607 123.230 120.570 0.088 0.000 2.285 73 I HA -0.341 3.829 4.170 -0.000 0.000 0.254 73 I C 1.522 177.701 176.117 0.104 0.000 1.093 73 I CA 1.556 62.903 61.300 0.077 0.000 1.368 73 I CB -1.087 36.947 38.000 0.057 0.000 1.054 73 I HN 0.548 nan 8.210 nan 0.000 0.435 74 F N 0.789 120.683 119.950 -0.094 0.000 1.990 74 F HA -0.255 4.272 4.527 -0.000 0.000 0.294 74 F C 2.567 178.271 175.800 -0.159 0.000 1.177 74 F CA 1.420 59.303 58.000 -0.196 0.000 1.167 74 F CB -0.477 38.272 39.000 -0.419 0.000 0.971 74 F HN -0.042 nan 8.300 nan 0.000 0.483 75 Y N 1.013 121.138 120.300 -0.292 0.000 2.181 75 Y HA -0.277 4.273 4.550 -0.000 0.000 0.284 75 Y C 2.558 178.332 175.900 -0.210 0.000 1.179 75 Y CA 1.087 58.952 58.100 -0.392 0.000 1.179 75 Y CB -1.572 36.774 38.460 -0.189 0.000 0.973 75 Y HN 0.268 nan 8.280 nan 0.000 0.519 76 A N -0.051 122.792 122.820 0.038 0.000 1.908 76 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 76 A C 2.119 179.709 177.584 0.010 0.000 1.181 76 A CA 2.002 54.059 52.037 0.033 0.000 0.627 76 A CB -0.616 18.412 19.000 0.047 0.000 0.818 76 A HN 0.351 nan 8.150 nan 0.000 0.445 77 E N -0.530 119.666 120.200 -0.005 0.000 2.153 77 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 77 E C 1.878 178.486 176.600 0.014 0.000 0.988 77 E CA 0.941 57.359 56.400 0.030 0.000 0.811 77 E CB -0.289 29.438 29.700 0.046 0.000 0.746 77 E HN 0.634 nan 8.360 nan 0.000 0.466 78 L N -0.513 120.651 121.223 -0.099 0.000 2.007 78 L HA -0.052 4.288 4.340 -0.000 0.000 0.205 78 L C 2.111 178.922 176.870 -0.098 0.000 1.073 78 L CA 1.579 56.342 54.840 -0.129 0.000 0.744 78 L CB -0.384 41.527 42.059 -0.247 0.000 0.898 78 L HN 0.161 nan 8.230 nan 0.000 0.435 79 A N -0.471 122.313 122.820 -0.061 0.000 2.019 79 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 79 A C 2.300 179.864 177.584 -0.034 0.000 1.164 79 A CA 1.232 53.245 52.037 -0.040 0.000 0.644 79 A CB -0.656 18.336 19.000 -0.014 0.000 0.805 79 A HN 0.408 nan 8.150 nan 0.000 0.449 80 R N -0.037 120.459 120.500 -0.008 0.000 2.316 80 R HA -0.052 4.287 4.340 -0.000 0.000 0.202 80 R C 1.786 178.091 176.300 0.007 0.000 1.029 80 R CA 1.017 57.141 56.100 0.040 0.000 1.018 80 R CB -0.654 29.706 30.300 0.100 0.000 0.888 80 R HN 0.521 nan 8.270 nan 0.000 0.471 81 G N -0.052 108.630 108.800 -0.197 0.000 2.559 81 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.209 81 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.209 81 G C 1.549 176.239 174.900 -0.349 0.000 1.151 81 G CA -0.142 44.569 45.100 -0.649 0.000 0.824 81 G HN 0.212 nan 8.290 nan 0.000 0.543 82 I N 0.820 121.274 120.570 -0.192 0.000 2.194 82 I HA -0.202 3.968 4.170 -0.000 0.000 0.246 82 I C 2.597 178.687 176.117 -0.045 0.000 1.093 82 I CA 1.487 62.734 61.300 -0.089 0.000 1.355 82 I CB -0.194 37.783 38.000 -0.038 0.000 1.046 82 I HN 0.207 nan 8.210 nan 0.000 0.413 83 E N 1.249 121.428 120.200 -0.035 0.000 2.038 83 E HA -0.261 4.088 4.350 -0.000 0.000 0.195 83 E C 1.691 178.287 176.600 -0.008 0.000 1.000 83 E CA 1.961 58.362 56.400 0.001 0.000 0.803 83 E CB 0.045 29.754 29.700 0.015 0.000 0.750 83 E HN 0.412 nan 8.360 nan 0.000 0.448 84 D N -0.005 120.382 120.400 -0.022 0.000 2.123 84 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 84 D C 1.679 177.934 176.300 -0.076 0.000 0.992 84 D CA 0.790 54.781 54.000 -0.015 0.000 0.833 84 D CB -0.113 40.724 40.800 0.061 0.000 0.954 84 D HN 0.207 nan 8.370 nan 0.000 0.455 85 I N 0.568 121.079 120.570 -0.099 0.000 2.676 85 I HA -0.084 4.086 4.170 -0.000 0.000 0.259 85 I C 2.128 178.167 176.117 -0.130 0.000 1.194 85 I CA 0.513 61.727 61.300 -0.143 0.000 1.473 85 I CB -0.965 37.001 38.000 -0.057 0.000 1.096 85 I HN -0.092 nan 8.210 nan 0.000 0.443 86 A N -0.161 122.634 122.820 -0.042 0.000 1.943 86 A HA 0.011 4.331 4.320 -0.000 0.000 0.213 86 A C 1.620 179.187 177.584 -0.029 0.000 1.181 86 A CA 0.584 52.622 52.037 0.003 0.000 0.653 86 A CB -0.602 18.465 19.000 0.113 0.000 0.833 86 A HN 0.326 nan 8.150 nan 0.000 0.451 90 K N -0.408 119.974 120.400 -0.031 0.000 4.405 90 K HA -0.228 4.092 4.320 -0.000 0.000 0.287 90 K C -1.481 175.316 176.600 0.328 0.000 0.905 90 K CA 0.937 57.284 56.287 0.101 0.000 0.867 90 K CB -2.146 30.414 32.500 0.100 0.000 1.652 90 K HN 0.160 nan 8.250 nan 0.000 0.435 91 Y N 0.916 121.263 120.300 0.079 0.000 2.598 91 Y HA 0.457 5.007 4.550 -0.000 0.000 0.340 91 Y C 0.508 176.434 175.900 0.044 0.000 1.038 91 Y CA -2.153 55.985 58.100 0.064 0.000 1.100 91 Y CB 1.883 40.391 38.460 0.079 0.000 1.281 91 Y HN 0.344 nan 8.280 nan 0.000 0.488 92 N N 0.864 119.668 118.700 0.175 0.000 2.456 92 N HA 0.621 5.361 4.740 -0.000 0.000 0.296 92 N C -1.291 174.270 175.510 0.084 0.000 1.102 92 N CA -0.466 52.642 53.050 0.098 0.000 0.924 92 N CB 1.632 40.150 38.487 0.051 0.000 1.186 92 N HN 0.343 nan 8.380 nan 0.000 0.492 93 I N 2.086 122.695 120.570 0.065 0.000 2.447 93 I HA 0.347 4.517 4.170 -0.000 0.000 0.287 93 I C -1.098 175.038 176.117 0.032 0.000 1.023 93 I CA -0.687 60.644 61.300 0.052 0.000 1.083 93 I CB 1.390 39.423 38.000 0.056 0.000 1.245 93 I HN 0.302 nan 8.210 nan 0.000 0.434 94 I N 7.235 127.819 120.570 0.023 0.000 2.362 94 I HA 0.383 4.553 4.170 -0.000 0.000 0.289 94 I C -0.233 175.892 176.117 0.013 0.000 0.994 94 I CA -0.213 61.096 61.300 0.015 0.000 1.158 94 I CB 1.458 39.464 38.000 0.009 0.000 1.315 94 I HN 0.312 nan 8.210 nan 0.000 0.451 95 L N 4.996 126.225 121.223 0.010 0.000 2.376 95 L HA 0.835 5.175 4.340 -0.000 0.000 0.267 95 L C -0.184 176.687 176.870 0.003 0.000 1.035 95 L CA -0.311 54.532 54.840 0.005 0.000 0.800 95 L CB 1.704 43.763 42.059 0.001 0.000 1.290 95 L HN 0.688 nan 8.230 nan 0.000 0.462 96 S N -1.041 114.658 115.700 -0.003 0.000 2.582 96 S HA 0.386 4.856 4.470 -0.000 0.000 0.296 96 S C -1.332 173.260 174.600 -0.013 0.000 1.118 96 S CA -1.058 57.141 58.200 -0.002 0.000 0.947 96 S CB -0.184 63.020 63.200 0.007 0.000 1.131 96 S HN 0.609 nan 8.310 nan 0.000 0.453 97 N N 1.582 120.271 118.700 -0.017 0.000 2.525 97 N HA 0.373 5.113 4.740 -0.000 0.000 0.271 97 N C 1.096 176.593 175.510 -0.022 0.000 1.194 97 N CA -0.013 53.020 53.050 -0.029 0.000 0.964 97 N CB 1.027 39.503 38.487 -0.018 0.000 1.126 97 N HN 0.820 nan 8.380 nan 0.000 0.452 98 S N 0.168 115.852 115.700 -0.028 0.000 2.524 98 S HA 0.069 4.539 4.470 -0.000 0.000 0.222 98 S C 0.123 174.719 174.600 -0.007 0.000 1.040 98 S CA -0.242 57.953 58.200 -0.009 0.000 0.915 98 S CB 0.319 63.527 63.200 0.012 0.000 0.831 98 S HN 0.585 nan 8.310 nan 0.000 0.492 99 D N 1.401 121.797 120.400 -0.007 0.000 3.012 99 D HA -0.181 4.459 4.640 -0.000 0.000 0.222 99 D C -0.402 175.912 176.300 0.024 0.000 1.167 99 D CA 1.281 55.288 54.000 0.011 0.000 0.854 99 D CB -2.031 38.772 40.800 0.005 0.000 1.107 99 D HN 0.753 nan 8.370 nan 0.000 0.421 100 Q N -0.496 119.316 119.800 0.021 0.000 2.744 100 Q HA -0.266 4.074 4.340 -0.000 0.000 0.143 100 Q C 0.033 176.069 176.000 0.060 0.000 1.449 100 Q CA 1.768 57.597 55.803 0.045 0.000 0.564 100 Q CB -0.941 27.834 28.738 0.062 0.000 0.704 100 Q HN 0.821 nan 8.270 nan 0.000 0.316 101 N N -0.836 117.913 118.700 0.082 0.000 3.171 101 N HA 0.053 4.793 4.740 -0.000 0.000 0.239 101 N C 0.262 175.849 175.510 0.129 0.000 1.275 101 N CA -0.687 52.414 53.050 0.085 0.000 0.920 101 N CB 0.655 39.169 38.487 0.045 0.000 1.554 101 N HN 0.292 nan 8.380 nan 0.000 0.504 102 Q N 1.089 120.976 119.800 0.145 0.000 2.047 102 Q HA -0.274 4.065 4.340 -0.000 0.000 0.211 102 Q C 0.321 176.408 176.000 0.144 0.000 1.005 102 Q CA 2.462 58.382 55.803 0.195 0.000 0.866 102 Q CB -0.565 28.251 28.738 0.130 0.000 0.938 102 Q HN 0.822 nan 8.270 nan 0.000 0.414 103 D N -0.283 120.178 120.400 0.100 0.000 2.324 103 D HA 0.049 4.689 4.640 -0.000 0.000 0.235 103 D C 0.345 176.694 176.300 0.082 0.000 1.095 103 D CA 0.325 54.390 54.000 0.108 0.000 0.871 103 D CB 0.115 40.968 40.800 0.088 0.000 0.906 103 D HN 0.347 nan 8.370 nan 0.000 0.522 104 K N -0.900 119.531 120.400 0.052 0.000 2.517 104 K HA 0.194 4.514 4.320 -0.000 0.000 0.210 104 K C 1.013 177.645 176.600 0.053 0.000 1.166 104 K CA -0.096 56.184 56.287 -0.012 0.000 1.030 104 K CB 1.322 33.788 32.500 -0.058 0.000 0.974 104 K HN -0.018 nan 8.250 nan 0.000 0.585 105 E N 0.730 120.975 120.200 0.075 0.000 2.110 105 E HA -0.020 4.330 4.350 -0.000 0.000 0.194 105 E C 1.267 177.844 176.600 -0.039 0.000 0.944 105 E CA 0.354 56.795 56.400 0.069 0.000 0.899 105 E CB 0.220 29.980 29.700 0.101 0.000 0.907 105 E HN 0.073 nan 8.360 nan 0.000 0.473 106 L N -0.074 121.091 121.223 -0.096 0.000 2.622 106 L HA 0.047 4.387 4.340 -0.000 0.000 0.233 106 L C 1.954 178.800 176.870 -0.041 0.000 1.156 106 L CA 1.402 56.157 54.840 -0.141 0.000 0.866 106 L CB -0.698 41.289 42.059 -0.120 0.000 0.980 106 L HN 0.159 nan 8.230 nan 0.000 0.448 107 H N 0.299 119.330 119.070 -0.065 0.000 2.399 107 H HA 0.123 4.678 4.556 -0.000 0.000 0.300 107 H C 1.762 177.062 175.328 -0.047 0.000 1.048 107 H CA 1.274 57.297 56.048 -0.042 0.000 1.370 107 H CB 0.368 30.119 29.762 -0.019 0.000 1.428 107 H HN 0.351 nan 8.280 nan 0.000 0.534 108 L N 0.959 122.286 121.223 0.173 0.000 2.291 108 L HA -0.085 4.255 4.340 -0.000 0.000 0.214 108 L C 2.549 179.419 176.870 -0.000 0.000 1.120 108 L CA 0.572 55.470 54.840 0.097 0.000 0.799 108 L CB -0.847 41.250 42.059 0.064 0.000 0.925 108 L HN 0.228 nan 8.230 nan 0.000 0.446 109 L N -0.369 120.813 121.223 -0.068 0.000 2.005 109 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 109 L C 2.263 179.069 176.870 -0.107 0.000 1.072 109 L CA 1.710 56.468 54.840 -0.138 0.000 0.744 109 L CB -0.811 41.103 42.059 -0.242 0.000 0.895 109 L HN 0.301 nan 8.230 nan 0.000 0.433 110 N N 0.415 119.051 118.700 -0.108 0.000 2.025 110 N HA -0.166 4.574 4.740 -0.000 0.000 0.194 110 N C 0.654 176.117 175.510 -0.079 0.000 1.044 110 N CA 1.354 54.341 53.050 -0.105 0.000 0.851 110 N CB -1.009 37.395 38.487 -0.139 0.000 1.036 110 N HN 0.575 nan 8.380 nan 0.000 0.422 114 G N 0.761 109.533 108.800 -0.046 0.000 2.396 114 G HA2 -0.120 3.839 3.960 -0.000 0.000 0.214 114 G HA3 -0.120 3.839 3.960 -0.000 0.000 0.214 114 G C 1.099 175.981 174.900 -0.031 0.000 1.166 114 G CA 0.296 45.374 45.100 -0.038 0.000 0.793 114 G HN 0.127 nan 8.290 nan 0.000 0.533 115 K N 1.094 121.478 120.400 -0.027 0.000 2.720 115 K HA -0.017 4.303 4.320 -0.000 0.000 0.206 115 K C 0.060 176.646 176.600 -0.024 0.000 1.000 115 K CA 0.202 56.476 56.287 -0.021 0.000 1.067 115 K CB -0.088 32.403 32.500 -0.014 0.000 0.861 115 K HN 0.222 nan 8.250 nan 0.000 0.492 116 Q N -1.015 118.767 119.800 -0.030 0.000 2.449 116 Q HA -0.148 4.192 4.340 -0.000 0.000 0.351 116 Q C -0.545 175.432 176.000 -0.040 0.000 1.456 116 Q CA 0.819 56.602 55.803 -0.034 0.000 0.951 116 Q CB -2.575 26.145 28.738 -0.029 0.000 1.153 116 Q HN 0.291 nan 8.270 nan 0.000 0.341 117 V N -2.322 117.565 119.914 -0.045 0.000 2.680 117 V HA 0.541 4.661 4.120 -0.000 0.000 0.309 117 V C 0.639 176.695 176.094 -0.063 0.000 1.052 117 V CA -0.747 61.522 62.300 -0.052 0.000 0.908 117 V CB 2.116 33.915 31.823 -0.041 0.000 1.001 117 V HN 0.105 nan 8.190 nan 0.000 0.431 118 D N 2.762 123.112 120.400 -0.084 0.000 2.323 118 D HA 0.385 5.024 4.640 -0.000 0.000 0.209 118 D C 0.863 177.122 176.300 -0.068 0.000 0.973 118 D CA 1.668 55.614 54.000 -0.091 0.000 0.874 118 D CB 0.356 41.067 40.800 -0.148 0.000 0.930 118 D HN 1.094 nan 8.370 nan 0.000 0.521 119 G N -0.644 108.122 108.800 -0.057 0.000 2.601 119 G HA2 0.598 4.558 3.960 -0.000 0.000 0.291 119 G HA3 0.598 4.558 3.960 -0.000 0.000 0.291 119 G C -1.727 173.159 174.900 -0.024 0.000 1.456 119 G CA -0.818 44.260 45.100 -0.036 0.000 0.804 119 G HN 0.020 nan 8.290 nan 0.000 0.499 120 I N 1.069 121.625 120.570 -0.022 0.000 2.569 120 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 120 I C -0.594 175.542 176.117 0.033 0.000 1.088 120 I CA -0.924 60.375 61.300 -0.002 0.000 1.047 120 I CB 2.134 40.115 38.000 -0.032 0.000 1.237 120 I HN 0.190 nan 8.210 nan 0.000 0.421 121 I N 5.290 125.898 120.570 0.062 0.000 2.499 121 I HA 0.447 4.617 4.170 -0.000 0.000 0.296 121 I C -0.400 175.816 176.117 0.164 0.000 0.992 121 I CA -0.201 61.149 61.300 0.085 0.000 1.297 121 I CB 1.291 39.324 38.000 0.055 0.000 1.410 121 I HN 0.523 nan 8.210 nan 0.000 0.507 125 G N 2.022 110.836 108.800 0.023 0.000 2.744 125 G HA2 0.160 4.120 3.960 -0.000 0.000 0.211 125 G HA3 0.160 4.120 3.960 -0.000 0.000 0.211 125 G C 0.329 175.277 174.900 0.080 0.000 1.143 125 G CA 0.087 45.239 45.100 0.088 0.000 0.788 125 G HN 0.672 nan 8.290 nan 0.000 0.534 126 N N 0.197 118.952 118.700 0.091 0.000 2.747 126 N HA 0.089 4.829 4.740 -0.000 0.000 0.262 126 N C -1.379 174.215 175.510 0.140 0.000 1.261 126 N CA -0.270 52.833 53.050 0.088 0.000 0.809 126 N CB 1.822 40.340 38.487 0.052 0.000 1.450 126 N HN -0.193 nan 8.380 nan 0.000 0.560 127 V N 3.189 123.199 119.914 0.159 0.000 2.267 127 V HA 0.140 4.260 4.120 -0.000 0.000 0.254 127 V C 1.401 177.495 176.094 -0.000 0.000 1.144 127 V CA -0.438 62.047 62.300 0.308 0.000 0.992 127 V CB -0.057 31.948 31.823 0.303 0.000 1.199 127 V HN 0.684 nan 8.190 nan 0.000 0.493 128 T N 1.116 115.377 114.554 -0.488 0.000 2.795 128 T HA 0.027 4.377 4.350 -0.000 0.000 0.314 128 T C 1.347 175.973 174.700 -0.124 0.000 1.069 128 T CA 0.259 62.141 62.100 -0.363 0.000 1.071 128 T CB 0.844 69.388 68.868 -0.540 0.000 0.988 128 T HN 0.737 nan 8.240 nan 0.000 0.543 129 E N 0.714 120.880 120.200 -0.057 0.000 2.338 129 E HA -0.203 4.146 4.350 -0.000 0.000 0.197 129 E C 1.610 178.223 176.600 0.021 0.000 1.007 129 E CA 1.373 57.775 56.400 0.004 0.000 0.849 129 E CB -0.431 29.272 29.700 0.004 0.000 0.774 129 E HN 0.957 nan 8.360 nan 0.000 0.506 130 E N 0.574 120.772 120.200 -0.003 0.000 2.150 130 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 130 E C 1.754 178.442 176.600 0.147 0.000 0.985 130 E CA 0.776 57.205 56.400 0.049 0.000 0.814 130 E CB -0.190 29.534 29.700 0.039 0.000 0.752 130 E HN 0.599 nan 8.360 nan 0.000 0.466 131 H N -0.085 118.999 119.070 0.023 0.000 2.299 131 H HA -0.118 4.438 4.556 -0.000 0.000 0.302 131 H C 2.446 177.772 175.328 -0.004 0.000 1.078 131 H CA 1.630 57.688 56.048 0.017 0.000 1.323 131 H CB 0.108 29.919 29.762 0.082 0.000 1.381 131 H HN 0.113 nan 8.280 nan 0.000 0.498 132 V N 0.704 120.713 119.914 0.158 0.000 2.219 132 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 132 V C 2.287 178.404 176.094 0.039 0.000 1.053 132 V CA 2.204 64.553 62.300 0.081 0.000 1.009 132 V CB -0.803 31.062 31.823 0.070 0.000 0.636 132 V HN 0.445 nan 8.190 nan 0.000 0.445 133 E N 0.887 121.110 120.200 0.038 0.000 2.108 133 E HA -0.348 4.002 4.350 -0.000 0.000 0.203 133 E C 2.239 178.840 176.600 0.001 0.000 1.022 133 E CA 2.495 58.906 56.400 0.018 0.000 0.823 133 E CB -0.241 29.471 29.700 0.020 0.000 0.744 133 E HN 0.839 nan 8.360 nan 0.000 0.456 134 E N -0.791 119.410 120.200 0.003 0.000 2.371 134 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 134 E C 2.015 178.570 176.600 -0.075 0.000 1.012 134 E CA 0.028 56.409 56.400 -0.032 0.000 0.860 134 E CB 0.139 29.823 29.700 -0.026 0.000 0.811 134 E HN 0.144 nan 8.360 nan 0.000 0.502 135 L N 1.512 122.693 121.223 -0.069 0.000 2.121 135 L HA -0.036 4.304 4.340 -0.000 0.000 0.200 135 L C 1.709 178.531 176.870 -0.081 0.000 1.077 135 L CA 1.672 56.444 54.840 -0.113 0.000 0.766 135 L CB -0.270 41.732 42.059 -0.094 0.000 0.931 135 L HN -0.042 nan 8.230 nan 0.000 0.452 136 K N -0.648 119.726 120.400 -0.042 0.000 2.585 136 K HA -0.147 4.173 4.320 -0.000 0.000 0.194 136 K C 1.225 177.803 176.600 -0.037 0.000 1.037 136 K CA 0.957 57.223 56.287 -0.035 0.000 0.964 136 K CB -0.266 32.228 32.500 -0.010 0.000 0.787 136 K HN 0.304 nan 8.250 nan 0.000 0.488 137 K N 0.776 121.148 120.400 -0.047 0.000 2.355 137 K HA 0.127 4.447 4.320 -0.000 0.000 0.198 137 K C -0.282 176.283 176.600 -0.057 0.000 1.039 137 K CA -0.178 56.082 56.287 -0.044 0.000 1.075 137 K CB 0.790 33.267 32.500 -0.038 0.000 0.870 137 K HN -0.026 nan 8.250 nan 0.000 0.540 138 S N 3.632 119.285 115.700 -0.078 0.000 2.673 138 S HA -0.026 4.443 4.470 -0.000 0.000 0.308 138 S C -1.426 173.133 174.600 -0.069 0.000 1.246 138 S CA -0.614 57.533 58.200 -0.088 0.000 1.077 138 S CB 0.499 63.629 63.200 -0.116 0.000 0.814 138 S HN 0.232 nan 8.310 nan 0.000 0.503 139 P HA -0.056 nan 4.420 nan 0.000 0.229 139 P C 0.261 177.533 177.300 -0.047 0.000 1.150 139 P CA 0.766 63.838 63.100 -0.047 0.000 0.765 139 P CB -0.287 31.386 31.700 -0.045 0.000 0.783 140 V N -4.067 115.811 119.914 -0.060 0.000 2.864 140 V HA 0.651 4.771 4.120 -0.000 0.000 0.314 140 V C -2.838 173.209 176.094 -0.078 0.000 1.073 140 V CA -3.208 59.056 62.300 -0.059 0.000 0.956 140 V CB 1.689 33.476 31.823 -0.061 0.000 1.023 140 V HN -0.235 nan 8.190 nan 0.000 0.435 141 P HA 0.284 nan 4.420 nan 0.000 0.271 141 P C -0.838 176.362 177.300 -0.167 0.000 1.218 141 P CA 0.044 63.048 63.100 -0.160 0.000 0.780 141 P CB 1.501 33.114 31.700 -0.145 0.000 0.901 142 V N 3.758 123.543 119.914 -0.215 0.000 2.577 142 V HA 0.341 4.460 4.120 -0.000 0.000 0.303 142 V C -0.018 175.990 176.094 -0.144 0.000 1.042 142 V CA -0.782 61.435 62.300 -0.139 0.000 0.872 142 V CB 2.243 33.995 31.823 -0.118 0.000 0.998 142 V HN 0.488 nan 8.190 nan 0.000 0.423 143 V N 6.780 126.660 119.914 -0.055 0.000 2.531 143 V HA 0.614 4.734 4.120 -0.000 0.000 0.301 143 V C -0.392 175.747 176.094 0.075 0.000 1.034 143 V CA -0.424 61.868 62.300 -0.013 0.000 0.865 143 V CB 1.671 33.497 31.823 0.006 0.000 0.995 143 V HN 0.756 nan 8.190 nan 0.000 0.424 144 L N 5.644 126.926 121.223 0.099 0.000 2.464 144 L HA 0.755 5.095 4.340 -0.000 0.000 0.264 144 L C 0.477 177.399 176.870 0.087 0.000 1.199 144 L CA 0.314 55.225 54.840 0.118 0.000 0.818 144 L CB 1.145 43.280 42.059 0.127 0.000 1.102 144 L HN 0.897 nan 8.230 nan 0.000 0.473 145 A N 1.424 124.283 122.820 0.064 0.000 2.488 145 A HA 0.627 4.947 4.320 -0.000 0.000 0.298 145 A C 0.339 177.985 177.584 0.103 0.000 1.044 145 A CA 0.044 52.127 52.037 0.075 0.000 0.693 145 A CB 1.521 20.547 19.000 0.044 0.000 1.272 145 A HN 1.213 nan 8.150 nan 0.000 0.402 146 A N 0.904 123.830 122.820 0.176 0.000 3.367 146 A HA -0.153 4.167 4.320 -0.000 0.000 0.270 146 A C 0.818 178.528 177.584 0.210 0.000 1.135 146 A CA 1.985 54.192 52.037 0.283 0.000 0.990 146 A CB -2.368 16.806 19.000 0.291 0.000 1.026 146 A HN 1.752 nan 8.150 nan 0.000 0.763 147 S N -0.882 114.898 115.700 0.132 0.000 2.593 147 S HA 0.733 5.203 4.470 -0.000 0.000 0.297 147 S C 0.114 174.769 174.600 0.092 0.000 1.112 147 S CA -0.043 58.192 58.200 0.058 0.000 1.043 147 S CB 1.721 64.914 63.200 -0.012 0.000 1.054 147 S HN 1.214 nan 8.310 nan 0.000 0.516 148 I N 0.153 120.754 120.570 0.053 0.000 2.525 148 I HA 0.845 5.015 4.170 -0.000 0.000 0.301 148 I C -0.706 175.463 176.117 0.087 0.000 0.992 148 I CA -0.624 60.727 61.300 0.084 0.000 1.162 148 I CB 1.773 39.807 38.000 0.056 0.000 1.332 148 I HN 0.724 nan 8.210 nan 0.000 0.458 149 E N 2.594 122.852 120.200 0.097 0.000 3.152 149 E HA 0.179 4.529 4.350 -0.000 0.000 0.320 149 E C -1.288 175.362 176.600 0.084 0.000 1.108 149 E CA -0.462 55.994 56.400 0.094 0.000 1.032 149 E CB -0.206 29.561 29.700 0.112 0.000 1.351 149 E HN 0.482 nan 8.360 nan 0.000 0.391 150 S N 1.364 117.109 115.700 0.076 0.000 2.965 150 S HA 0.022 4.492 4.470 -0.000 0.000 0.322 150 S C 0.309 174.946 174.600 0.061 0.000 1.010 150 S CA 1.132 59.373 58.200 0.068 0.000 1.797 150 S CB -0.353 62.883 63.200 0.060 0.000 1.410 150 S HN 0.610 nan 8.310 nan 0.000 0.640 151 T N 1.338 115.930 114.554 0.062 0.000 3.286 151 T HA 0.079 4.429 4.350 -0.000 0.000 0.271 151 T C 0.220 174.954 174.700 0.057 0.000 0.847 151 T CA -0.412 61.721 62.100 0.055 0.000 0.826 151 T CB -0.025 68.875 68.868 0.054 0.000 1.250 151 T HN 0.454 nan 8.240 nan 0.000 0.686 152 N N 1.662 120.402 118.700 0.066 0.000 2.693 152 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 152 N C 0.619 176.168 175.510 0.065 0.000 1.119 152 N CA 0.836 53.927 53.050 0.069 0.000 0.717 152 N CB -0.971 37.554 38.487 0.064 0.000 1.071 152 N HN 0.535 nan 8.380 nan 0.000 0.555 153 Q N -0.658 119.179 119.800 0.061 0.000 2.403 153 Q HA 0.240 4.580 4.340 -0.000 0.000 0.203 153 Q C -0.157 175.871 176.000 0.048 0.000 0.932 153 Q CA 0.566 56.401 55.803 0.052 0.000 0.945 153 Q CB 0.451 29.217 28.738 0.047 0.000 1.045 153 Q HN 0.497 nan 8.270 nan 0.000 0.511 154 I N 0.850 121.453 120.570 0.055 0.000 2.571 154 I HA 0.305 4.475 4.170 -0.000 0.000 0.289 154 I C -2.454 173.692 176.117 0.048 0.000 1.115 154 I CA -2.611 58.711 61.300 0.037 0.000 1.045 154 I CB 2.153 40.183 38.000 0.050 0.000 1.238 154 I HN -0.205 nan 8.210 nan 0.000 0.424 155 P HA -0.057 nan 4.420 nan 0.000 0.263 155 P C -0.819 176.528 177.300 0.078 0.000 1.168 155 P CA 0.469 63.611 63.100 0.071 0.000 0.759 155 P CB 0.350 32.049 31.700 -0.001 0.000 0.782 156 S N 1.314 117.076 115.700 0.104 0.000 2.570 156 S HA 0.407 4.877 4.470 -0.000 0.000 0.286 156 S C -1.131 173.535 174.600 0.110 0.000 1.143 156 S CA -0.893 57.371 58.200 0.106 0.000 0.921 156 S CB 0.870 64.136 63.200 0.110 0.000 1.108 156 S HN 0.310 nan 8.310 nan 0.000 0.456 157 V N 3.531 123.510 119.914 0.109 0.000 2.472 157 V HA 0.942 5.062 4.120 -0.000 0.000 0.290 157 V C -0.111 176.061 176.094 0.129 0.000 1.037 157 V CA 0.961 63.323 62.300 0.104 0.000 0.908 157 V CB 1.000 32.876 31.823 0.088 0.000 0.985 157 V HN 1.581 nan 8.190 nan 0.000 0.454 158 T N 4.626 119.255 114.554 0.125 0.000 2.646 158 T HA 0.561 4.911 4.350 -0.000 0.000 0.297 158 T C -0.528 174.187 174.700 0.025 0.000 1.363 158 T CA -0.103 62.095 62.100 0.164 0.000 1.056 158 T CB 0.871 69.907 68.868 0.281 0.000 1.779 158 T HN 1.406 nan 8.240 nan 0.000 0.459 159 I N -1.965 118.485 120.570 -0.201 0.000 3.174 159 I HA 0.638 4.808 4.170 -0.000 0.000 0.313 159 I C -1.412 174.443 176.117 -0.436 0.000 1.155 159 I CA -0.978 60.137 61.300 -0.308 0.000 0.977 159 I CB 2.352 40.137 38.000 -0.359 0.000 1.248 159 I HN 0.592 nan 8.210 nan 0.000 0.453 160 D N 2.374 122.633 120.400 -0.235 0.000 2.441 160 D HA 0.088 4.728 4.640 -0.000 0.000 0.243 160 D C 0.503 176.645 176.300 -0.264 0.000 1.257 160 D CA 0.434 54.337 54.000 -0.161 0.000 1.027 160 D CB 0.049 40.820 40.800 -0.049 0.000 1.084 160 D HN 0.580 nan 8.370 nan 0.000 0.514 161 Y N 1.461 121.779 120.300 0.030 0.000 2.114 161 Y HA -0.189 4.361 4.550 -0.000 0.000 0.284 161 Y C 2.457 178.397 175.900 0.066 0.000 1.143 161 Y CA 0.952 59.103 58.100 0.084 0.000 1.135 161 Y CB -0.077 38.413 38.460 0.051 0.000 0.980 161 Y HN 0.355 nan 8.280 nan 0.000 0.499 162 E N 0.760 121.068 120.200 0.180 0.000 2.114 162 E HA -0.349 4.001 4.350 -0.000 0.000 0.199 162 E C 2.097 178.760 176.600 0.105 0.000 1.008 162 E CA 1.976 58.453 56.400 0.128 0.000 0.810 162 E CB -0.129 29.619 29.700 0.080 0.000 0.739 162 E HN 0.475 nan 8.360 nan 0.000 0.456 163 Q N 0.295 120.106 119.800 0.019 0.000 2.016 163 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 163 Q C 2.020 178.021 176.000 0.001 0.000 0.978 163 Q CA 2.322 58.124 55.803 -0.003 0.000 0.833 163 Q CB -0.687 28.026 28.738 -0.042 0.000 0.895 163 Q HN 0.292 nan 8.270 nan 0.000 0.427 164 A N 0.649 123.322 122.820 -0.245 0.000 1.873 164 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 164 A C 2.354 179.990 177.584 0.086 0.000 1.193 164 A CA 2.510 54.435 52.037 -0.187 0.000 0.629 164 A CB -1.517 17.347 19.000 -0.227 0.000 0.826 164 A HN 0.569 nan 8.150 nan 0.000 0.447 165 A N -1.120 121.877 122.820 0.295 0.000 1.903 165 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 165 A C 2.089 179.572 177.584 -0.168 0.000 1.191 165 A CA 1.967 54.115 52.037 0.185 0.000 0.638 165 A CB -0.848 18.321 19.000 0.282 0.000 0.823 165 A HN 0.861 nan 8.150 nan 0.000 0.451 166 F N 1.505 121.383 119.950 -0.120 0.000 2.046 166 F HA -0.228 4.299 4.527 -0.000 0.000 0.297 166 F C 1.845 177.553 175.800 -0.153 0.000 1.123 166 F CA 2.361 60.282 58.000 -0.132 0.000 1.199 166 F CB -0.480 38.483 39.000 -0.061 0.000 0.972 166 F HN 0.279 nan 8.300 nan 0.000 0.474 167 D N 0.986 121.454 120.400 0.113 0.000 2.133 167 D HA -0.265 4.375 4.640 -0.000 0.000 0.192 167 D C 2.404 178.583 176.300 -0.202 0.000 1.001 167 D CA 1.758 55.763 54.000 0.008 0.000 0.844 167 D CB -1.099 39.790 40.800 0.148 0.000 0.944 167 D HN 0.434 nan 8.370 nan 0.000 0.447 168 A N 0.605 123.252 122.820 -0.288 0.000 1.869 168 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 168 A C 2.431 179.752 177.584 -0.439 0.000 1.203 168 A CA 2.323 54.115 52.037 -0.407 0.000 0.638 168 A CB -1.112 17.460 19.000 -0.713 0.000 0.831 168 A HN 0.240 nan 8.150 nan 0.000 0.450 169 V N -0.516 119.026 119.914 -0.620 0.000 2.809 169 V HA -0.154 3.966 4.120 -0.000 0.000 0.256 169 V C 2.399 178.279 176.094 -0.358 0.000 1.080 169 V CA 2.680 64.731 62.300 -0.415 0.000 1.102 169 V CB -0.312 31.301 31.823 -0.351 0.000 0.705 169 V HN 0.682 nan 8.190 nan 0.000 0.475 170 Q N 0.477 119.968 119.800 -0.515 0.000 2.119 170 Q HA -0.132 4.208 4.340 -0.000 0.000 0.201 170 Q C 2.400 178.285 176.000 -0.191 0.000 0.972 170 Q CA 2.266 57.789 55.803 -0.466 0.000 0.847 170 Q CB -0.686 27.640 28.738 -0.687 0.000 0.903 170 Q HN 0.661 nan 8.270 nan 0.000 0.433 171 S N -0.930 114.702 115.700 -0.113 0.000 2.399 171 S HA -0.048 4.422 4.470 -0.000 0.000 0.231 171 S C 1.706 176.327 174.600 0.035 0.000 1.022 171 S CA 0.922 59.133 58.200 0.018 0.000 0.983 171 S CB -0.199 63.103 63.200 0.170 0.000 0.803 171 S HN 0.505 nan 8.310 nan 0.000 0.480 172 L N 0.644 121.875 121.223 0.014 0.000 2.156 172 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 172 L C 2.207 179.150 176.870 0.122 0.000 1.095 172 L CA 0.837 55.732 54.840 0.092 0.000 0.770 172 L CB -0.394 41.684 42.059 0.032 0.000 0.914 172 L HN 0.371 nan 8.230 nan 0.000 0.439 173 I N -0.069 120.512 120.570 0.019 0.000 2.252 173 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 173 I C 1.898 178.017 176.117 0.003 0.000 1.102 173 I CA 1.125 62.431 61.300 0.010 0.000 1.385 173 I CB -0.347 37.621 38.000 -0.054 0.000 1.064 173 I HN 0.250 nan 8.210 nan 0.000 0.414 174 D N 0.108 120.501 120.400 -0.012 0.000 2.218 174 D HA -0.137 4.503 4.640 -0.000 0.000 0.204 174 D C 1.755 178.041 176.300 -0.024 0.000 0.976 174 D CA 0.955 54.943 54.000 -0.020 0.000 0.853 174 D CB -0.222 40.563 40.800 -0.025 0.000 0.939 174 D HN 0.044 nan 8.370 nan 0.000 0.481 175 S N -0.648 115.052 115.700 -0.000 0.000 2.767 175 S HA 0.333 4.803 4.470 -0.000 0.000 0.253 175 S C 1.303 175.834 174.600 -0.115 0.000 1.082 175 S CA 0.369 58.558 58.200 -0.019 0.000 1.148 175 S CB -0.893 62.346 63.200 0.066 0.000 0.808 175 S HN 0.389 nan 8.310 nan 0.000 0.466 176 G N 1.655 110.396 108.800 -0.098 0.000 2.200 176 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.267 176 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.267 176 G C 0.033 174.825 174.900 -0.179 0.000 0.993 176 G CA 0.346 45.362 45.100 -0.140 0.000 0.701 176 G HN 0.669 nan 8.290 nan 0.000 0.524 177 H N -0.221 118.855 119.070 0.010 0.000 2.511 177 H HA 0.417 4.973 4.556 -0.000 0.000 0.346 177 H C 0.984 176.326 175.328 0.024 0.000 1.128 177 H CA 0.252 56.317 56.048 0.027 0.000 1.342 177 H CB 1.146 30.933 29.762 0.041 0.000 1.470 177 H HN 0.327 nan 8.280 nan 0.000 0.546 178 K N 1.563 122.066 120.400 0.171 0.000 2.562 178 K HA 0.146 4.465 4.320 -0.000 0.000 0.201 178 K C -0.320 176.354 176.600 0.123 0.000 1.131 178 K CA -0.020 56.327 56.287 0.101 0.000 1.059 178 K CB 0.657 33.190 32.500 0.055 0.000 0.913 178 K HN 0.376 nan 8.250 nan 0.000 0.563 179 N N 1.449 120.270 118.700 0.202 0.000 2.687 179 N HA 0.267 5.007 4.740 -0.000 0.000 0.275 179 N C -1.180 174.545 175.510 0.358 0.000 1.789 179 N CA -0.258 52.977 53.050 0.309 0.000 0.806 179 N CB 0.747 39.446 38.487 0.354 0.000 1.256 179 N HN 0.028 nan 8.380 nan 0.000 0.500 180 I N 0.624 121.374 120.570 0.300 0.000 2.472 180 I HA 0.612 4.782 4.170 -0.000 0.000 0.290 180 I C 0.493 176.907 176.117 0.496 0.000 1.016 180 I CA -0.751 60.721 61.300 0.288 0.000 1.348 180 I CB 1.205 39.336 38.000 0.219 0.000 1.417 180 I HN 0.168 nan 8.210 nan 0.000 0.521 181 A N 6.471 129.495 122.820 0.340 0.000 2.354 181 A HA 0.708 5.028 4.320 -0.000 0.000 0.321 181 A C -1.245 176.427 177.584 0.146 0.000 1.125 181 A CA -0.507 51.690 52.037 0.266 0.000 0.799 181 A CB 1.425 20.415 19.000 -0.016 0.000 1.293 181 A HN 0.709 nan 8.150 nan 0.000 0.452 182 F N 1.820 121.563 119.950 -0.345 0.000 2.477 182 F HA 0.564 5.091 4.527 -0.000 0.000 0.335 182 F C -1.068 174.548 175.800 -0.308 0.000 1.130 182 F CA -0.873 56.840 58.000 -0.478 0.000 0.948 182 F CB 1.577 39.979 39.000 -0.996 0.000 1.154 182 F HN 0.313 nan 8.300 nan 0.000 0.439 183 V N 5.769 125.574 119.914 -0.182 0.000 2.313 183 V HA 0.308 4.428 4.120 -0.000 0.000 0.278 183 V C -0.258 175.431 176.094 -0.675 0.000 1.017 183 V CA -0.353 61.722 62.300 -0.374 0.000 0.823 183 V CB 1.076 32.786 31.823 -0.188 0.000 1.010 183 V HN 0.767 nan 8.190 nan 0.000 0.443 184 S N 3.708 118.837 115.700 -0.951 0.000 2.638 184 S HA 0.888 5.358 4.470 -0.000 0.000 0.302 184 S C 0.224 174.556 174.600 -0.447 0.000 1.096 184 S CA -0.233 57.416 58.200 -0.918 0.000 0.953 184 S CB 1.960 64.296 63.200 -1.440 0.000 1.107 184 S HN 0.850 nan 8.310 nan 0.000 0.503 185 G N 0.278 108.937 108.800 -0.235 0.000 2.588 185 G HA2 0.468 4.428 3.960 -0.000 0.000 0.281 185 G HA3 0.468 4.428 3.960 -0.000 0.000 0.281 185 G C -0.284 174.376 174.900 -0.399 0.000 1.236 185 G CA -0.626 44.281 45.100 -0.321 0.000 0.969 185 G HN 0.982 nan 8.290 nan 0.000 0.504 186 T N 0.380 114.590 114.554 -0.573 0.000 2.499 186 T HA -0.160 4.189 4.350 -0.000 0.000 0.208 186 T C 1.699 176.284 174.700 -0.192 0.000 1.023 186 T CA 0.358 62.251 62.100 -0.346 0.000 1.166 186 T CB 0.171 68.835 68.868 -0.339 0.000 0.998 186 T HN 0.362 nan 8.240 nan 0.000 0.447 187 L N 2.393 123.528 121.223 -0.146 0.000 2.093 187 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 187 L C 2.824 179.677 176.870 -0.028 0.000 1.085 187 L CA 1.303 56.096 54.840 -0.077 0.000 0.755 187 L CB -0.316 41.697 42.059 -0.078 0.000 0.904 187 L HN 0.783 nan 8.230 nan 0.000 0.435 188 E N 0.220 120.379 120.200 -0.069 0.000 2.204 188 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 188 E C 0.259 176.858 176.600 -0.003 0.000 0.989 188 E CA 0.389 56.736 56.400 -0.089 0.000 0.824 188 E CB -0.482 29.161 29.700 -0.094 0.000 0.756 188 E HN 0.517 nan 8.360 nan 0.000 0.477 189 E N 3.691 123.913 120.200 0.037 0.000 2.493 189 E HA -0.022 4.328 4.350 -0.000 0.000 0.255 189 E C -1.485 175.244 176.600 0.215 0.000 0.999 189 E CA -1.167 55.288 56.400 0.092 0.000 0.934 189 E CB 0.707 30.451 29.700 0.074 0.000 0.940 189 E HN 0.096 nan 8.360 nan 0.000 0.473 190 P HA -0.247 nan 4.420 nan 0.000 0.218 190 P C 1.365 178.628 177.300 -0.062 0.000 1.154 190 P CA 1.130 64.347 63.100 0.194 0.000 0.872 190 P CB 0.135 31.927 31.700 0.153 0.000 0.790 191 I N -0.363 120.184 120.570 -0.039 0.000 2.530 191 I HA -0.232 3.938 4.170 -0.000 0.000 0.257 191 I C 1.491 177.553 176.117 -0.092 0.000 1.179 191 I CA 1.612 62.835 61.300 -0.128 0.000 1.440 191 I CB -0.806 37.065 38.000 -0.216 0.000 1.087 191 I HN -0.099 nan 8.210 nan 0.000 0.440 192 N N -1.223 117.463 118.700 -0.024 0.000 2.517 192 N HA -0.056 4.684 4.740 -0.000 0.000 0.202 192 N C 1.827 177.366 175.510 0.049 0.000 1.042 192 N CA 0.764 53.831 53.050 0.030 0.000 0.952 192 N CB -0.502 37.984 38.487 -0.001 0.000 1.211 192 N HN 0.427 nan 8.380 nan 0.000 0.458 193 H N 0.203 119.295 119.070 0.037 0.000 2.518 193 H HA 0.130 4.686 4.556 -0.000 0.000 0.289 193 H C 0.351 175.723 175.328 0.074 0.000 1.051 193 H CA 1.547 57.626 56.048 0.051 0.000 1.280 193 H CB 0.089 29.863 29.762 0.019 0.000 1.380 193 H HN 0.235 nan 8.280 nan 0.000 0.566 194 A N -0.236 122.146 122.820 -0.730 0.000 2.624 194 A HA 0.313 4.633 4.320 -0.000 0.000 0.287 194 A C 1.238 178.718 177.584 -0.173 0.000 1.087 194 A CA -0.540 51.200 52.037 -0.495 0.000 0.964 194 A CB 0.652 19.214 19.000 -0.731 0.000 1.231 194 A HN 0.137 nan 8.150 nan 0.000 0.551 195 K N -0.573 119.785 120.400 -0.070 0.000 3.010 195 K HA 0.211 4.531 4.320 -0.000 0.000 0.205 195 K C 1.131 177.794 176.600 0.105 0.000 1.704 195 K CA 0.735 57.039 56.287 0.030 0.000 1.297 195 K CB -0.208 32.309 32.500 0.028 0.000 2.032 195 K HN 0.258 nan 8.250 nan 0.000 0.573 196 K N 1.233 121.710 120.400 0.129 0.000 2.098 196 K HA 0.087 4.406 4.320 -0.000 0.000 0.203 196 K C 1.937 178.686 176.600 0.249 0.000 1.051 196 K CA 0.893 57.296 56.287 0.194 0.000 0.957 196 K CB 0.113 32.749 32.500 0.226 0.000 0.738 196 K HN -0.160 nan 8.250 nan 0.000 0.447 197 V N 2.389 122.558 119.914 0.424 0.000 2.594 197 V HA -0.232 3.888 4.120 -0.000 0.000 0.253 197 V C 2.055 178.354 176.094 0.340 0.000 1.069 197 V CA 1.527 64.126 62.300 0.497 0.000 1.082 197 V CB -0.454 31.607 31.823 0.398 0.000 0.680 197 V HN 0.238 nan 8.190 nan 0.000 0.469 198 K N 0.881 121.410 120.400 0.214 0.000 1.973 198 K HA -0.065 4.255 4.320 -0.000 0.000 0.210 198 K C 2.354 179.049 176.600 0.159 0.000 1.045 198 K CA 1.650 58.030 56.287 0.155 0.000 0.937 198 K CB -1.249 31.309 32.500 0.097 0.000 0.721 198 K HN 0.478 nan 8.250 nan 0.000 0.438 199 G N 0.854 109.754 108.800 0.166 0.000 2.476 199 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.218 199 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.218 199 G C 1.647 176.644 174.900 0.162 0.000 1.164 199 G CA 1.219 46.447 45.100 0.212 0.000 0.768 199 G HN 0.413 nan 8.290 nan 0.000 0.560 200 Y N 1.476 121.754 120.300 -0.036 0.000 2.114 200 Y HA -0.193 4.357 4.550 -0.000 0.000 0.282 200 Y C 2.805 178.702 175.900 -0.005 0.000 1.165 200 Y CA 2.506 60.534 58.100 -0.119 0.000 1.148 200 Y CB -0.149 38.185 38.460 -0.210 0.000 0.972 200 Y HN 0.143 nan 8.280 nan 0.000 0.504 201 K N -0.107 120.249 120.400 -0.073 0.000 2.057 201 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 201 K C 2.360 178.911 176.600 -0.082 0.000 1.050 201 K CA 1.429 57.633 56.287 -0.139 0.000 0.935 201 K CB -0.233 32.318 32.500 0.085 0.000 0.715 201 K HN 0.303 nan 8.250 nan 0.000 0.439 202 R N 0.966 121.490 120.500 0.041 0.000 2.073 202 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 202 R C 2.221 178.615 176.300 0.157 0.000 1.134 202 R CA 1.482 57.646 56.100 0.107 0.000 0.952 202 R CB -0.288 30.102 30.300 0.149 0.000 0.850 202 R HN 0.174 nan 8.270 nan 0.000 0.433 203 A N 0.905 123.820 122.820 0.157 0.000 1.892 203 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 203 A C 1.996 179.509 177.584 -0.119 0.000 1.188 203 A CA 1.507 53.492 52.037 -0.086 0.000 0.631 203 A CB -0.651 17.972 19.000 -0.627 0.000 0.822 203 A HN 0.282 nan 8.150 nan 0.000 0.447 204 L N -0.787 120.310 121.223 -0.211 0.000 1.976 204 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 204 L C 2.358 179.174 176.870 -0.090 0.000 1.071 204 L CA 2.277 57.006 54.840 -0.185 0.000 0.746 204 L CB -1.250 40.634 42.059 -0.291 0.000 0.890 204 L HN 0.366 nan 8.230 nan 0.000 0.432 205 T N -0.986 113.526 114.554 -0.070 0.000 3.792 205 T HA 0.042 4.392 4.350 -0.000 0.000 0.233 205 T C 1.078 175.782 174.700 0.006 0.000 0.860 205 T CA 0.389 62.473 62.100 -0.027 0.000 0.915 205 T CB -0.422 68.436 68.868 -0.017 0.000 1.216 205 T HN 0.459 nan 8.240 nan 0.000 0.664 206 E N -1.160 119.051 120.200 0.018 0.000 2.629 206 E HA 0.157 4.507 4.350 -0.000 0.000 0.196 206 E C 1.163 177.786 176.600 0.039 0.000 0.977 206 E CA -0.012 56.418 56.400 0.050 0.000 1.663 206 E CB 0.180 29.956 29.700 0.126 0.000 2.258 206 E HN 0.322 nan 8.360 nan 0.000 1.079 207 S N -0.267 115.443 115.700 0.016 0.000 2.572 207 S HA 0.329 4.799 4.470 -0.000 0.000 0.228 207 S C 1.004 175.599 174.600 -0.009 0.000 0.963 207 S CA 0.514 58.715 58.200 0.003 0.000 0.939 207 S CB 1.147 64.335 63.200 -0.020 0.000 0.804 207 S HN 0.556 nan 8.310 nan 0.000 0.480 208 G N 1.528 110.322 108.800 -0.010 0.000 2.399 208 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 208 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 208 G C 0.110 174.995 174.900 -0.024 0.000 1.096 208 G CA -0.338 44.753 45.100 -0.014 0.000 0.650 208 G HN 0.418 nan 8.290 nan 0.000 0.512 209 L N 3.781 124.984 121.223 -0.034 0.000 2.516 209 L HA 0.254 4.594 4.340 -0.000 0.000 0.288 209 L C -0.680 176.156 176.870 -0.058 0.000 1.246 209 L CA -0.881 53.932 54.840 -0.044 0.000 0.844 209 L CB -0.099 41.932 42.059 -0.047 0.000 1.106 209 L HN 0.279 nan 8.230 nan 0.000 0.509 210 P HA 0.079 nan 4.420 nan 0.000 0.277 210 P C -0.726 176.525 177.300 -0.081 0.000 1.276 210 P CA -0.307 62.753 63.100 -0.067 0.000 0.788 210 P CB 1.089 32.742 31.700 -0.077 0.000 1.114 211 V N 1.008 120.889 119.914 -0.055 0.000 2.326 211 V HA 0.219 4.339 4.120 -0.000 0.000 0.254 211 V C 0.774 176.876 176.094 0.013 0.000 1.022 211 V CA -0.536 61.757 62.300 -0.012 0.000 1.074 211 V CB -0.485 31.350 31.823 0.020 0.000 1.305 211 V HN 0.441 nan 8.190 nan 0.000 0.506 212 R N 1.100 121.552 120.500 -0.080 0.000 2.486 212 R HA 0.002 4.342 4.340 -0.000 0.000 0.303 212 R C 0.714 177.054 176.300 0.067 0.000 0.958 212 R CA -0.112 55.915 56.100 -0.122 0.000 1.077 212 R CB 0.562 30.545 30.300 -0.528 0.000 0.921 212 R HN 0.365 nan 8.270 nan 0.000 0.406 213 D N 1.384 121.831 120.400 0.078 0.000 2.144 213 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 213 D C 1.666 178.054 176.300 0.147 0.000 0.984 213 D CA 1.757 55.827 54.000 0.117 0.000 0.834 213 D CB 0.099 40.944 40.800 0.075 0.000 0.955 213 D HN 0.571 nan 8.370 nan 0.000 0.465 214 S N -0.913 114.888 115.700 0.169 0.000 2.474 214 S HA -0.164 4.306 4.470 -0.000 0.000 0.235 214 S C 1.646 176.415 174.600 0.281 0.000 0.997 214 S CA 0.418 58.734 58.200 0.193 0.000 0.949 214 S CB -0.527 62.793 63.200 0.200 0.000 0.766 214 S HN 0.226 nan 8.310 nan 0.000 0.517 215 Y N 1.359 121.702 120.300 0.072 0.000 2.490 215 Y HA 0.460 5.010 4.550 -0.000 0.000 0.281 215 Y C 0.630 176.569 175.900 0.065 0.000 1.174 215 Y CA -1.160 56.995 58.100 0.091 0.000 1.295 215 Y CB -0.122 38.436 38.460 0.162 0.000 1.062 215 Y HN 0.291 nan 8.280 nan 0.000 0.522 216 I N 1.418 122.092 120.570 0.173 0.000 2.503 216 I HA 0.179 4.349 4.170 -0.000 0.000 0.277 216 I C 0.243 176.324 176.117 -0.061 0.000 1.078 216 I CA -0.661 60.658 61.300 0.031 0.000 1.184 216 I CB 0.274 38.337 38.000 0.105 0.000 1.353 216 I HN -0.210 nan 8.210 nan 0.000 0.490 217 V N 2.442 122.276 119.914 -0.132 0.000 3.871 217 V HA 0.592 4.712 4.120 -0.000 0.000 0.274 217 V C -0.132 175.826 176.094 -0.227 0.000 1.104 217 V CA -0.084 62.127 62.300 -0.148 0.000 0.852 217 V CB 1.490 33.236 31.823 -0.129 0.000 1.222 217 V HN 0.766 nan 8.190 nan 0.000 0.420 218 E N -1.701 118.376 120.200 -0.204 0.000 2.400 218 E HA 0.598 4.948 4.350 -0.000 0.000 0.285 218 E C -0.752 175.730 176.600 -0.196 0.000 1.005 218 E CA -0.063 56.198 56.400 -0.232 0.000 0.816 218 E CB 1.600 31.180 29.700 -0.199 0.000 1.220 218 E HN 1.245 nan 8.360 nan 0.000 0.426 219 G N 1.208 109.878 108.800 -0.217 0.000 2.921 219 G HA2 0.393 4.353 3.960 -0.000 0.000 0.291 219 G HA3 0.393 4.353 3.960 -0.000 0.000 0.291 219 G C -1.187 173.575 174.900 -0.230 0.000 1.370 219 G CA -0.451 44.543 45.100 -0.177 0.000 0.847 219 G HN 0.576 nan 8.290 nan 0.000 0.532 220 D N -0.970 119.318 120.400 -0.187 0.000 3.068 220 D HA 0.147 4.787 4.640 -0.000 0.000 0.327 220 D C -0.024 176.203 176.300 -0.122 0.000 1.361 220 D CA -0.681 53.157 54.000 -0.270 0.000 0.877 220 D CB -0.421 40.271 40.800 -0.180 0.000 1.088 220 D HN 0.737 nan 8.370 nan 0.000 0.489 221 Y N -0.453 119.805 120.300 -0.071 0.000 4.899 221 Y HA -0.332 4.218 4.550 -0.000 0.000 0.241 221 Y C 0.721 176.614 175.900 -0.012 0.000 0.976 221 Y CA 0.755 58.823 58.100 -0.052 0.000 1.952 221 Y CB -1.972 36.470 38.460 -0.031 0.000 1.496 221 Y HN 0.310 nan 8.280 nan 0.000 0.545 222 T N -3.075 111.557 114.554 0.131 0.000 2.943 222 T HA 0.280 4.629 4.350 -0.000 0.000 0.284 222 T C 0.306 175.079 174.700 0.122 0.000 1.015 222 T CA -0.284 61.886 62.100 0.116 0.000 1.042 222 T CB 1.650 70.562 68.868 0.072 0.000 1.055 222 T HN 0.181 nan 8.240 nan 0.000 0.500 223 Y N 0.991 121.307 120.300 0.027 0.000 2.403 223 Y HA -0.088 4.462 4.550 -0.000 0.000 0.291 223 Y C 1.590 177.502 175.900 0.019 0.000 1.143 223 Y CA 1.334 59.450 58.100 0.027 0.000 1.257 223 Y CB -0.510 37.975 38.460 0.041 0.000 0.984 223 Y HN 0.700 nan 8.280 nan 0.000 0.550 224 D N -1.240 119.067 120.400 -0.155 0.000 2.249 224 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 224 D C 2.166 178.365 176.300 -0.170 0.000 0.962 224 D CA 1.037 54.895 54.000 -0.237 0.000 0.860 224 D CB 0.108 40.836 40.800 -0.120 0.000 0.955 224 D HN 0.325 nan 8.370 nan 0.000 0.505 225 S N 1.001 116.639 115.700 -0.103 0.000 2.369 225 S HA -0.180 4.290 4.470 -0.000 0.000 0.225 225 S C 2.188 176.721 174.600 -0.111 0.000 1.043 225 S CA 1.559 59.702 58.200 -0.095 0.000 1.074 225 S CB -0.828 62.330 63.200 -0.071 0.000 0.962 225 S HN 0.412 nan 8.310 nan 0.000 0.433 226 G N 2.250 110.988 108.800 -0.103 0.000 2.446 226 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.217 226 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.217 226 G C 1.232 176.060 174.900 -0.121 0.000 1.168 226 G CA 0.833 45.875 45.100 -0.097 0.000 0.771 226 G HN 0.425 nan 8.290 nan 0.000 0.551 227 I N 1.108 121.562 120.570 -0.193 0.000 2.530 227 I HA -0.067 4.103 4.170 -0.000 0.000 0.257 227 I C 2.239 178.281 176.117 -0.126 0.000 1.179 227 I CA 1.011 62.204 61.300 -0.178 0.000 1.440 227 I CB -0.644 37.192 38.000 -0.273 0.000 1.087 227 I HN 0.266 nan 8.210 nan 0.000 0.440 228 E N 0.458 120.583 120.200 -0.124 0.000 2.340 228 E HA 0.118 4.468 4.350 -0.000 0.000 0.194 228 E C 2.219 178.764 176.600 -0.091 0.000 0.996 228 E CA 0.716 57.057 56.400 -0.099 0.000 0.869 228 E CB 0.327 29.968 29.700 -0.098 0.000 0.835 228 E HN 0.399 nan 8.360 nan 0.000 0.493 229 A N 1.368 124.128 122.820 -0.099 0.000 1.930 229 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 229 A C 2.471 180.000 177.584 -0.091 0.000 1.176 229 A CA 1.114 53.091 52.037 -0.100 0.000 0.632 229 A CB -0.456 18.476 19.000 -0.114 0.000 0.819 229 A HN 0.138 nan 8.150 nan 0.000 0.445 230 V N -1.281 118.585 119.914 -0.080 0.000 2.379 230 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 230 V C 1.915 177.969 176.094 -0.065 0.000 1.044 230 V CA 1.862 64.120 62.300 -0.070 0.000 1.036 230 V CB -1.292 30.501 31.823 -0.050 0.000 0.664 230 V HN 0.558 nan 8.190 nan 0.000 0.453 231 E N 0.662 120.827 120.200 -0.059 0.000 2.265 231 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 231 E C 2.104 178.674 176.600 -0.050 0.000 0.996 231 E CA 1.254 57.624 56.400 -0.050 0.000 0.832 231 E CB -0.104 29.568 29.700 -0.047 0.000 0.756 231 E HN 0.678 nan 8.360 nan 0.000 0.491 232 K N 0.605 120.969 120.400 -0.059 0.000 2.323 232 K HA 0.037 4.357 4.320 -0.000 0.000 0.197 232 K C 1.830 178.392 176.600 -0.063 0.000 1.043 232 K CA 0.099 56.354 56.287 -0.053 0.000 0.997 232 K CB 0.326 32.794 32.500 -0.055 0.000 0.807 232 K HN 0.051 nan 8.250 nan 0.000 0.497 233 L N 0.731 121.901 121.223 -0.088 0.000 2.270 233 L HA -0.004 4.336 4.340 -0.000 0.000 0.210 233 L C 1.929 178.726 176.870 -0.123 0.000 1.104 233 L CA 0.393 55.152 54.840 -0.136 0.000 0.804 233 L CB -0.024 41.932 42.059 -0.171 0.000 0.937 233 L HN 0.157 nan 8.230 nan 0.000 0.450 234 L N -0.571 120.605 121.223 -0.079 0.000 2.095 234 L HA -0.091 4.249 4.340 -0.000 0.000 0.204 234 L C 1.062 177.913 176.870 -0.033 0.000 1.080 234 L CA 0.854 55.662 54.840 -0.053 0.000 0.759 234 L CB -0.216 41.821 42.059 -0.037 0.000 0.914 234 L HN 0.190 nan 8.230 nan 0.000 0.439 235 E N 1.072 121.255 120.200 -0.029 0.000 2.676 235 E HA 0.031 4.381 4.350 -0.000 0.000 0.318 235 E C -0.371 176.227 176.600 -0.004 0.000 1.514 235 E CA -0.021 56.371 56.400 -0.013 0.000 1.667 235 E CB -0.006 29.685 29.700 -0.014 0.000 1.336 235 E HN 0.172 nan 8.360 nan 0.000 0.492 236 E N 0.072 120.274 120.200 0.003 0.000 2.222 236 E HA 0.094 4.444 4.350 -0.000 0.000 0.267 236 E C -0.182 176.456 176.600 0.064 0.000 0.884 236 E CA -0.501 55.921 56.400 0.036 0.000 0.764 236 E CB 1.164 30.879 29.700 0.024 0.000 1.169 236 E HN -0.021 nan 8.360 nan 0.000 0.413 237 D N 1.805 122.251 120.400 0.077 0.000 2.286 237 D HA -0.214 4.426 4.640 -0.000 0.000 0.195 237 D C -0.027 176.323 176.300 0.083 0.000 1.012 237 D CA 1.500 55.542 54.000 0.071 0.000 0.901 237 D CB 0.246 41.089 40.800 0.071 0.000 0.903 237 D HN 0.254 nan 8.370 nan 0.000 0.451 238 E N -0.224 120.053 120.200 0.128 0.000 2.278 238 E HA 0.179 4.529 4.350 -0.000 0.000 0.272 238 E C -0.947 175.754 176.600 0.168 0.000 0.890 238 E CA -0.559 55.929 56.400 0.146 0.000 0.770 238 E CB 1.416 31.218 29.700 0.170 0.000 1.212 238 E HN 0.012 nan 8.360 nan 0.000 0.415 239 K N 3.779 124.239 120.400 0.100 0.000 2.174 239 K HA 0.416 4.736 4.320 -0.000 0.000 0.275 239 K C -2.097 174.536 176.600 0.056 0.000 1.015 239 K CA -1.559 54.748 56.287 0.034 0.000 0.933 239 K CB 1.043 33.553 32.500 0.016 0.000 1.025 239 K HN 0.284 nan 8.250 nan 0.000 0.463 240 P HA 0.091 nan 4.420 nan 0.000 0.278 240 P C 0.039 177.352 177.300 0.021 0.000 1.258 240 P CA -0.336 62.753 63.100 -0.018 0.000 0.811 240 P CB 1.170 32.706 31.700 -0.273 0.000 1.063 241 T N -2.983 111.613 114.554 0.070 0.000 2.985 241 T HA 0.530 4.880 4.350 -0.000 0.000 0.254 241 T C 0.576 175.183 174.700 -0.155 0.000 1.021 241 T CA -0.060 62.079 62.100 0.065 0.000 0.957 241 T CB 0.041 69.082 68.868 0.288 0.000 1.047 241 T HN 0.614 nan 8.240 nan 0.000 0.511 242 A N 0.790 123.467 122.820 -0.238 0.000 2.515 242 A HA 0.813 5.133 4.320 -0.000 0.000 0.298 242 A C -1.345 176.192 177.584 -0.078 0.000 1.059 242 A CA -0.937 50.911 52.037 -0.314 0.000 0.698 242 A CB 1.336 19.944 19.000 -0.654 0.000 1.289 242 A HN 0.413 nan 8.150 nan 0.000 0.404 243 I N 1.093 121.654 120.570 -0.014 0.000 2.647 243 I HA 0.413 4.582 4.170 -0.000 0.000 0.295 243 I C -1.464 174.762 176.117 0.181 0.000 1.078 243 I CA -0.468 60.874 61.300 0.071 0.000 1.048 243 I CB 2.284 40.293 38.000 0.016 0.000 1.239 243 I HN 0.664 nan 8.210 nan 0.000 0.421 244 F N 7.267 127.256 119.950 0.066 0.000 2.375 244 F HA 0.603 5.130 4.527 -0.000 0.000 0.361 244 F C -0.744 175.196 175.800 0.234 0.000 1.117 244 F CA -0.754 57.299 58.000 0.090 0.000 1.037 244 F CB 0.894 39.897 39.000 0.005 0.000 1.192 244 F HN 0.025 nan 8.300 nan 0.000 0.452 245 V N 5.625 125.421 119.914 -0.196 0.000 2.716 245 V HA 0.429 4.548 4.120 -0.000 0.000 0.304 245 V C 1.054 176.904 176.094 -0.406 0.000 1.053 245 V CA 0.103 62.269 62.300 -0.224 0.000 0.984 245 V CB 1.508 33.278 31.823 -0.089 0.000 1.021 245 V HN 0.884 nan 8.190 nan 0.000 0.467 246 G N 1.549 110.199 108.800 -0.250 0.000 2.683 246 G HA2 0.216 4.176 3.960 -0.000 0.000 0.213 246 G HA3 0.216 4.176 3.960 -0.000 0.000 0.213 246 G C 0.500 175.306 174.900 -0.157 0.000 1.142 246 G CA 0.893 45.856 45.100 -0.227 0.000 0.793 246 G HN 0.785 nan 8.290 nan 0.000 0.534 247 T N -3.621 110.862 114.554 -0.117 0.000 2.883 247 T HA 0.422 4.772 4.350 -0.000 0.000 0.301 247 T C -0.144 174.516 174.700 -0.067 0.000 1.158 247 T CA -0.564 61.456 62.100 -0.132 0.000 1.007 247 T CB 2.340 71.091 68.868 -0.194 0.000 1.186 247 T HN -0.202 nan 8.240 nan 0.000 0.499 248 D N 0.404 120.760 120.400 -0.073 0.000 2.144 248 D HA 0.044 4.684 4.640 -0.000 0.000 0.200 248 D C 0.946 177.238 176.300 -0.013 0.000 0.978 248 D CA 1.042 55.019 54.000 -0.038 0.000 0.833 248 D CB -0.036 40.739 40.800 -0.042 0.000 0.961 248 D HN 0.808 nan 8.370 nan 0.000 0.470 252 L N 1.969 123.215 121.223 0.037 0.000 2.263 252 L HA -0.045 4.295 4.340 -0.000 0.000 0.216 252 L C 2.475 179.473 176.870 0.213 0.000 1.111 252 L CA 2.293 57.141 54.840 0.013 0.000 0.773 252 L CB -0.677 41.368 42.059 -0.023 0.000 0.906 252 L HN 0.617 nan 8.230 nan 0.000 0.439 253 G N -1.444 107.536 108.800 0.300 0.000 2.424 253 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.214 253 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.214 253 G C 1.622 176.552 174.900 0.051 0.000 1.202 253 G CA 0.778 45.974 45.100 0.160 0.000 0.793 253 G HN 0.207 nan 8.290 nan 0.000 0.534 254 V N 1.485 121.407 119.914 0.015 0.000 2.324 254 V HA -0.237 3.883 4.120 -0.000 0.000 0.250 254 V C 2.784 178.880 176.094 0.004 0.000 1.060 254 V CA 1.741 64.035 62.300 -0.010 0.000 1.042 254 V CB -0.492 31.318 31.823 -0.021 0.000 0.650 254 V HN 0.388 nan 8.190 nan 0.000 0.450 255 I N -0.995 119.572 120.570 -0.005 0.000 2.072 255 I HA -0.246 3.924 4.170 -0.000 0.000 0.235 255 I C 2.592 178.727 176.117 0.030 0.000 1.058 255 I CA 1.800 63.082 61.300 -0.030 0.000 1.320 255 I CB -0.865 37.065 38.000 -0.117 0.000 1.047 255 I HN 0.334 nan 8.210 nan 0.000 0.397 256 H N 0.814 119.935 119.070 0.085 0.000 2.394 256 H HA -0.166 4.390 4.556 -0.000 0.000 0.297 256 H C 2.283 177.630 175.328 0.032 0.000 1.113 256 H CA 1.669 57.769 56.048 0.087 0.000 1.277 256 H CB -0.931 28.944 29.762 0.190 0.000 1.370 256 H HN 0.442 nan 8.280 nan 0.000 0.506 257 G N -0.405 108.469 108.800 0.125 0.000 2.471 257 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.219 257 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.219 257 G C 1.855 176.770 174.900 0.026 0.000 1.125 257 G CA 0.807 45.928 45.100 0.034 0.000 0.775 257 G HN 0.542 nan 8.290 nan 0.000 0.548 258 A N 0.032 122.873 122.820 0.035 0.000 1.984 258 A HA 0.149 4.469 4.320 -0.000 0.000 0.214 258 A C 2.286 179.892 177.584 0.036 0.000 1.173 258 A CA 1.113 53.163 52.037 0.022 0.000 0.673 258 A CB -0.100 18.908 19.000 0.013 0.000 0.830 258 A HN 0.383 nan 8.150 nan 0.000 0.453 259 Q N 0.091 119.929 119.800 0.063 0.000 2.020 259 Q HA -0.143 4.197 4.340 -0.000 0.000 0.198 259 Q C 1.251 177.284 176.000 0.056 0.000 0.974 259 Q CA 1.320 57.164 55.803 0.069 0.000 0.829 259 Q CB -0.304 28.501 28.738 0.112 0.000 0.894 259 Q HN 0.560 nan 8.270 nan 0.000 0.433 260 D N 0.897 121.334 120.400 0.062 0.000 2.116 260 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 260 D C 1.907 178.218 176.300 0.019 0.000 0.998 260 D CA 1.223 55.243 54.000 0.033 0.000 0.836 260 D CB -0.130 40.684 40.800 0.022 0.000 0.951 260 D HN 0.132 nan 8.370 nan 0.000 0.449 261 R N -0.358 120.152 120.500 0.016 0.000 2.148 261 R HA 0.036 4.376 4.340 -0.000 0.000 0.227 261 R C 0.586 176.893 176.300 0.011 0.000 1.103 261 R CA 0.856 56.960 56.100 0.007 0.000 0.983 261 R CB 0.209 30.509 30.300 0.001 0.000 0.874 261 R HN 0.223 nan 8.270 nan 0.000 0.451 262 G N 0.387 109.198 108.800 0.019 0.000 2.943 262 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.250 262 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.250 262 G C -0.252 174.659 174.900 0.019 0.000 0.996 262 G CA -0.661 44.451 45.100 0.020 0.000 1.248 262 G HN 0.222 nan 8.290 nan 0.000 0.589 263 L N 0.961 122.197 121.223 0.023 0.000 3.483 263 L HA 0.271 4.611 4.340 -0.000 0.000 0.327 263 L C 0.894 177.779 176.870 0.026 0.000 1.318 263 L CA -0.835 54.019 54.840 0.022 0.000 0.979 263 L CB 0.325 42.394 42.059 0.017 0.000 1.404 263 L HN 0.607 nan 8.230 nan 0.000 0.615 264 N N 2.136 120.853 118.700 0.028 0.000 2.623 264 N HA -0.170 4.570 4.740 -0.000 0.000 0.302 264 N C -0.726 174.802 175.510 0.031 0.000 1.306 264 N CA 0.541 53.609 53.050 0.030 0.000 0.693 264 N CB 0.356 38.859 38.487 0.028 0.000 1.042 264 N HN 0.025 nan 8.380 nan 0.000 0.511 265 V N 6.542 126.474 119.914 0.029 0.000 2.472 265 V HA 0.342 4.462 4.120 -0.000 0.000 0.290 265 V C -1.042 175.071 176.094 0.031 0.000 1.037 265 V CA -0.997 61.320 62.300 0.028 0.000 0.908 265 V CB 1.798 33.631 31.823 0.017 0.000 0.985 265 V HN 0.587 nan 8.190 nan 0.000 0.454 266 P HA 0.084 nan 4.420 nan 0.000 0.261 266 P C 0.687 178.025 177.300 0.064 0.000 1.268 266 P CA 0.155 63.287 63.100 0.052 0.000 0.833 266 P CB 0.310 32.048 31.700 0.064 0.000 1.231 267 N N 1.160 119.891 118.700 0.051 0.000 2.094 267 N HA -0.152 4.587 4.740 -0.000 0.000 0.191 267 N C 0.589 176.135 175.510 0.059 0.000 1.023 267 N CA 1.546 54.626 53.050 0.050 0.000 0.857 267 N CB -0.159 38.350 38.487 0.036 0.000 1.013 267 N HN 0.247 nan 8.380 nan 0.000 0.426 268 D N -0.330 120.102 120.400 0.054 0.000 2.423 268 D HA 0.269 4.909 4.640 -0.000 0.000 0.212 268 D C 0.229 176.566 176.300 0.061 0.000 1.060 268 D CA 0.200 54.234 54.000 0.055 0.000 0.872 268 D CB 1.208 42.031 40.800 0.038 0.000 1.012 268 D HN 0.074 nan 8.370 nan 0.000 0.503 269 L N 1.202 122.454 121.223 0.050 0.000 2.562 269 L HA 0.263 4.603 4.340 -0.000 0.000 0.266 269 L C -1.127 175.750 176.870 0.012 0.000 0.949 269 L CA -0.432 54.420 54.840 0.020 0.000 0.879 269 L CB 2.646 44.706 42.059 0.003 0.000 1.278 269 L HN -0.260 nan 8.230 nan 0.000 0.404 270 E N 5.334 125.516 120.200 -0.029 0.000 2.204 270 E HA 0.610 4.960 4.350 -0.000 0.000 0.276 270 E C -0.918 175.667 176.600 -0.025 0.000 0.974 270 E CA -0.671 55.724 56.400 -0.007 0.000 0.815 270 E CB 2.665 32.375 29.700 0.016 0.000 1.119 270 E HN 0.394 nan 8.360 nan 0.000 0.393 271 I N -0.266 120.315 120.570 0.018 0.000 2.656 271 I HA 0.487 4.656 4.170 -0.000 0.000 0.292 271 I C -1.070 175.091 176.117 0.073 0.000 1.144 271 I CA -1.103 60.222 61.300 0.042 0.000 1.038 271 I CB 1.515 39.530 38.000 0.026 0.000 1.244 271 I HN 0.353 nan 8.210 nan 0.000 0.420 272 I N 3.785 124.439 120.570 0.140 0.000 2.493 272 I HA 0.721 4.891 4.170 -0.000 0.000 0.298 272 I C 0.769 177.018 176.117 0.221 0.000 0.998 272 I CA -0.132 61.270 61.300 0.170 0.000 1.137 272 I CB 1.581 39.702 38.000 0.202 0.000 1.310 272 I HN 0.894 nan 8.210 nan 0.000 0.445 273 G N 3.618 112.501 108.800 0.139 0.000 2.938 273 G HA2 0.690 4.649 3.960 -0.000 0.000 0.258 273 G HA3 0.690 4.649 3.960 -0.000 0.000 0.258 273 G C -1.829 173.191 174.900 0.200 0.000 1.356 273 G CA -0.305 44.864 45.100 0.115 0.000 1.052 273 G HN 0.331 nan 8.290 nan 0.000 0.550 274 F N -0.675 119.258 119.950 -0.029 0.000 2.588 274 F HA 0.464 4.991 4.527 -0.000 0.000 0.310 274 F C 0.319 176.044 175.800 -0.124 0.000 1.082 274 F CA -0.182 57.805 58.000 -0.021 0.000 0.929 274 F CB 2.219 41.201 39.000 -0.030 0.000 1.254 274 F HN 0.628 nan 8.300 nan 0.000 0.455 275 D N 1.337 121.725 120.400 -0.021 0.000 2.954 275 D HA -0.242 4.398 4.640 -0.000 0.000 0.238 275 D C -0.044 176.241 176.300 -0.025 0.000 0.925 275 D CA 1.333 55.318 54.000 -0.025 0.000 1.960 275 D CB -0.910 39.772 40.800 -0.197 0.000 1.294 275 D HN 0.710 nan 8.370 nan 0.000 0.616 276 N N 0.633 119.307 118.700 -0.043 0.000 2.791 276 N HA -0.155 4.585 4.740 -0.000 0.000 0.250 276 N C -0.302 175.215 175.510 0.012 0.000 1.082 276 N CA 1.786 54.815 53.050 -0.034 0.000 0.680 276 N CB -1.311 37.141 38.487 -0.058 0.000 0.918 276 N HN 0.688 nan 8.380 nan 0.000 0.555 277 T N -2.454 112.114 114.554 0.023 0.000 2.770 277 T HA 0.210 4.560 4.350 -0.000 0.000 0.281 277 T C 1.309 176.023 174.700 0.025 0.000 0.981 277 T CA 0.057 62.191 62.100 0.056 0.000 0.955 277 T CB 1.127 70.037 68.868 0.069 0.000 1.060 277 T HN 0.455 nan 8.240 nan 0.000 0.531 278 R N -0.405 120.112 120.500 0.028 0.000 2.293 278 R HA 0.004 4.343 4.340 -0.000 0.000 0.219 278 R C 2.006 178.307 176.300 0.000 0.000 1.091 278 R CA 0.695 56.802 56.100 0.012 0.000 1.004 278 R CB -0.642 29.667 30.300 0.014 0.000 0.865 278 R HN 0.746 nan 8.270 nan 0.000 0.469 279 L N 0.584 121.806 121.223 -0.002 0.000 2.046 279 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 279 L C 2.462 179.317 176.870 -0.025 0.000 1.077 279 L CA 1.805 56.635 54.840 -0.018 0.000 0.747 279 L CB -0.584 41.462 42.059 -0.022 0.000 0.896 279 L HN 0.372 nan 8.230 nan 0.000 0.432 280 S N -1.443 114.244 115.700 -0.022 0.000 2.440 280 S HA -0.125 4.344 4.470 -0.000 0.000 0.238 280 S C 1.176 175.763 174.600 -0.021 0.000 1.010 280 S CA 1.048 59.232 58.200 -0.026 0.000 0.972 280 S CB -1.124 62.060 63.200 -0.027 0.000 0.774 280 S HN 0.628 nan 8.310 nan 0.000 0.501 284 R N 1.889 122.363 120.500 -0.042 0.000 2.745 284 R HA 0.577 4.917 4.340 -0.000 0.000 0.290 284 R C -3.027 173.265 176.300 -0.014 0.000 1.260 284 R CA -1.127 54.969 56.100 -0.006 0.000 1.045 284 R CB 1.672 31.991 30.300 0.031 0.000 1.257 284 R HN 0.674 nan 8.270 nan 0.000 0.400 285 P HA 0.067 nan 4.420 nan 0.000 0.272 285 P C -0.763 176.532 177.300 -0.009 0.000 1.223 285 P CA -0.361 62.739 63.100 0.000 0.000 0.784 285 P CB 0.798 32.504 31.700 0.011 0.000 0.923 286 Q N 0.636 120.435 119.800 -0.001 0.000 2.262 286 Q HA 0.005 4.345 4.340 -0.000 0.000 0.298 286 Q C 0.159 176.156 176.000 -0.004 0.000 1.083 286 Q CA -0.126 55.675 55.803 -0.004 0.000 0.962 286 Q CB 0.015 28.755 28.738 0.004 0.000 1.104 286 Q HN 0.335 nan 8.270 nan 0.000 0.376 287 L N 3.385 124.597 121.223 -0.017 0.000 2.453 287 L HA 0.046 4.386 4.340 -0.000 0.000 0.272 287 L C -0.314 176.546 176.870 -0.016 0.000 1.182 287 L CA 0.914 55.744 54.840 -0.017 0.000 0.858 287 L CB 0.982 43.025 42.059 -0.027 0.000 1.120 287 L HN 0.465 nan 8.230 nan 0.000 0.474 288 T N 4.589 119.137 114.554 -0.009 0.000 2.743 288 T HA 0.586 4.936 4.350 -0.000 0.000 0.293 288 T C -0.274 174.385 174.700 -0.068 0.000 0.945 288 T CA -0.279 61.796 62.100 -0.042 0.000 1.030 288 T CB 0.480 69.348 68.868 0.000 0.000 0.912 288 T HN 0.826 nan 8.240 nan 0.000 0.483 289 S N 1.639 117.265 115.700 -0.124 0.000 2.588 289 S HA 0.669 5.139 4.470 -0.000 0.000 0.275 289 S C -0.464 174.006 174.600 -0.216 0.000 1.130 289 S CA -0.984 57.147 58.200 -0.115 0.000 0.855 289 S CB 0.941 64.100 63.200 -0.069 0.000 1.116 289 S HN 0.377 nan 8.310 nan 0.000 0.472 290 V N 1.866 121.620 119.914 -0.267 0.000 2.637 290 V HA 0.248 4.368 4.120 -0.000 0.000 0.296 290 V C 0.257 176.131 176.094 -0.368 0.000 1.046 290 V CA -0.463 61.592 62.300 -0.409 0.000 1.066 290 V CB 1.055 32.444 31.823 -0.723 0.000 0.968 290 V HN 0.750 nan 8.190 nan 0.000 0.483 291 V N 4.865 124.633 119.914 -0.243 0.000 2.607 291 V HA 0.319 4.439 4.120 -0.000 0.000 0.289 291 V C 0.081 176.120 176.094 -0.092 0.000 1.053 291 V CA -0.167 62.053 62.300 -0.134 0.000 0.996 291 V CB 1.381 33.157 31.823 -0.079 0.000 0.995 291 V HN 0.967 nan 8.190 nan 0.000 0.476 292 Q N 5.224 125.024 119.800 0.000 0.000 2.337 292 Q HA 0.405 4.745 4.340 -0.000 0.000 0.260 292 Q C -2.481 173.596 176.000 0.127 0.000 0.982 292 Q CA -1.436 54.426 55.803 0.099 0.000 0.734 292 Q CB 2.570 31.446 28.738 0.230 0.000 1.272 292 Q HN 0.621 nan 8.270 nan 0.000 0.461 296 D N 1.608 122.070 120.400 0.103 0.000 2.107 296 D HA -0.062 4.578 4.640 -0.000 0.000 0.204 296 D C 2.027 178.317 176.300 -0.017 0.000 0.978 296 D CA 1.761 55.788 54.000 0.045 0.000 0.852 296 D CB 0.083 40.954 40.800 0.118 0.000 1.008 296 D HN 0.246 nan 8.370 nan 0.000 0.458 297 I N 1.769 122.356 120.570 0.027 0.000 2.093 297 I HA -0.293 3.877 4.170 -0.000 0.000 0.239 297 I C 2.643 178.755 176.117 -0.007 0.000 1.026 297 I CA 1.843 63.165 61.300 0.036 0.000 1.295 297 I CB -1.806 36.237 38.000 0.072 0.000 1.007 297 I HN 0.047 nan 8.210 nan 0.000 0.401 298 G N 0.221 108.986 108.800 -0.059 0.000 2.459 298 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 298 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 298 G C 1.841 176.668 174.900 -0.121 0.000 1.183 298 G CA 1.543 46.588 45.100 -0.093 0.000 0.776 298 G HN 0.576 nan 8.290 nan 0.000 0.552 299 A N -0.167 122.515 122.820 -0.229 0.000 1.933 299 A HA 0.090 4.410 4.320 -0.000 0.000 0.218 299 A C 2.627 180.171 177.584 -0.066 0.000 1.175 299 A CA 1.877 53.788 52.037 -0.209 0.000 0.628 299 A CB -0.593 18.198 19.000 -0.350 0.000 0.814 299 A HN 0.279 nan 8.150 nan 0.000 0.444 300 V N 0.138 120.033 119.914 -0.031 0.000 2.261 300 V HA -0.097 4.023 4.120 -0.000 0.000 0.246 300 V C 2.110 178.234 176.094 0.050 0.000 1.047 300 V CA 1.022 63.337 62.300 0.024 0.000 1.015 300 V CB -1.513 30.332 31.823 0.036 0.000 0.642 300 V HN 0.689 nan 8.190 nan 0.000 0.446 304 L N 1.654 122.961 121.223 0.140 0.000 2.044 304 L HA 0.070 4.410 4.340 -0.000 0.000 0.205 304 L C 1.933 178.991 176.870 0.313 0.000 1.075 304 L CA 1.657 56.612 54.840 0.191 0.000 0.747 304 L CB -0.459 41.729 42.059 0.214 0.000 0.903 304 L HN 0.228 nan 8.230 nan 0.000 0.435 305 L N -0.884 120.493 121.223 0.257 0.000 2.056 305 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 305 L C 2.300 179.307 176.870 0.228 0.000 1.078 305 L CA 2.195 57.189 54.840 0.257 0.000 0.749 305 L CB -1.219 40.927 42.059 0.144 0.000 0.901 305 L HN 0.287 nan 8.230 nan 0.000 0.433 306 T N -0.350 114.303 114.554 0.165 0.000 2.803 306 T HA -0.217 4.133 4.350 -0.000 0.000 0.269 306 T C 1.880 176.586 174.700 0.010 0.000 1.052 306 T CA 1.704 63.856 62.100 0.086 0.000 1.136 306 T CB -0.138 68.642 68.868 -0.147 0.000 0.864 306 T HN 0.368 nan 8.240 nan 0.000 0.467 307 K N -0.178 120.228 120.400 0.011 0.000 1.984 307 K HA -0.000 4.320 4.320 -0.000 0.000 0.209 307 K C 0.811 177.384 176.600 -0.045 0.000 1.046 307 K CA 0.850 57.094 56.287 -0.072 0.000 0.934 307 K CB -0.286 32.119 32.500 -0.158 0.000 0.717 307 K HN 0.341 nan 8.250 nan 0.000 0.438 311 K N 1.056 121.459 120.400 0.005 0.000 3.213 311 K HA -0.247 4.073 4.320 -0.000 0.000 0.266 311 K C -0.117 176.463 176.600 -0.033 0.000 0.911 311 K CA 1.059 57.344 56.287 -0.003 0.000 0.684 311 K CB -0.770 31.731 32.500 0.003 0.000 1.402 311 K HN 0.469 nan 8.250 nan 0.000 0.465 312 E N -0.264 119.899 120.200 -0.062 0.000 2.504 312 E HA 0.281 4.631 4.350 -0.000 0.000 0.253 312 E C 0.283 176.811 176.600 -0.120 0.000 1.151 312 E CA -0.518 55.836 56.400 -0.078 0.000 0.972 312 E CB 0.864 30.515 29.700 -0.082 0.000 1.247 312 E HN 0.298 nan 8.360 nan 0.000 0.519 313 T N -1.899 112.588 114.554 -0.111 0.000 2.829 313 T HA 0.513 4.863 4.350 -0.000 0.000 0.282 313 T C -0.312 174.290 174.700 -0.163 0.000 0.990 313 T CA -0.987 61.034 62.100 -0.131 0.000 1.028 313 T CB 0.787 69.609 68.868 -0.077 0.000 0.951 313 T HN 0.178 nan 8.240 nan 0.000 0.460 314 V N 2.753 122.535 119.914 -0.220 0.000 2.370 314 V HA 0.315 4.435 4.120 -0.000 0.000 0.279 314 V C 0.901 176.937 176.094 -0.097 0.000 1.029 314 V CA -0.910 61.269 62.300 -0.203 0.000 0.870 314 V CB 0.882 32.491 31.823 -0.357 0.000 0.984 314 V HN 0.994 nan 8.190 nan 0.000 0.451 315 D N 2.939 123.305 120.400 -0.057 0.000 2.084 315 D HA -0.084 4.556 4.640 -0.000 0.000 0.196 315 D C 0.970 177.267 176.300 -0.006 0.000 0.985 315 D CA 1.040 55.025 54.000 -0.025 0.000 0.826 315 D CB 0.265 41.057 40.800 -0.014 0.000 0.978 315 D HN 0.551 nan 8.370 nan 0.000 0.456 316 S N -0.841 114.862 115.700 0.005 0.000 2.532 316 S HA 0.312 4.782 4.470 -0.000 0.000 0.299 316 S C 0.763 175.396 174.600 0.056 0.000 1.105 316 S CA -0.344 57.874 58.200 0.030 0.000 1.018 316 S CB 1.774 64.994 63.200 0.033 0.000 1.021 316 S HN 0.208 nan 8.310 nan 0.000 0.483 317 S N 4.247 119.998 115.700 0.085 0.000 2.446 317 S HA 0.116 4.586 4.470 -0.000 0.000 0.225 317 S C 0.842 175.520 174.600 0.131 0.000 1.016 317 S CA -0.050 58.238 58.200 0.147 0.000 0.943 317 S CB -0.276 63.025 63.200 0.169 0.000 0.786 317 S HN 0.792 nan 8.310 nan 0.000 0.508 318 I N 2.000 122.627 120.570 0.096 0.000 2.362 318 I HA 0.624 4.794 4.170 -0.000 0.000 0.289 318 I C -1.355 174.809 176.117 0.078 0.000 0.994 318 I CA -0.969 60.386 61.300 0.090 0.000 1.158 318 I CB 1.424 39.473 38.000 0.082 0.000 1.315 318 I HN -0.056 nan 8.210 nan 0.000 0.451 319 V N 7.107 127.070 119.914 0.082 0.000 2.435 319 V HA 0.454 4.574 4.120 -0.000 0.000 0.290 319 V C -0.016 176.117 176.094 0.066 0.000 1.030 319 V CA -0.569 61.773 62.300 0.069 0.000 0.881 319 V CB 1.406 33.271 31.823 0.070 0.000 0.983 319 V HN 0.837 nan 8.190 nan 0.000 0.445 320 Q N 4.051 123.882 119.800 0.053 0.000 2.339 320 Q HA 0.595 4.935 4.340 -0.000 0.000 0.268 320 Q C -1.479 174.545 176.000 0.040 0.000 1.027 320 Q CA -0.488 55.342 55.803 0.045 0.000 0.759 320 Q CB 1.629 30.392 28.738 0.042 0.000 1.244 320 Q HN 0.734 nan 8.270 nan 0.000 0.464 321 L N 4.690 125.937 121.223 0.039 0.000 2.416 321 L HA 0.626 4.966 4.340 -0.000 0.000 0.262 321 L C -1.907 174.988 176.870 0.041 0.000 1.093 321 L CA -2.112 52.750 54.840 0.036 0.000 0.801 321 L CB 0.883 42.967 42.059 0.043 0.000 1.191 321 L HN 0.553 nan 8.230 nan 0.000 0.459 322 P HA 0.135 nan 4.420 nan 0.000 0.275 322 P C -1.547 175.728 177.300 -0.041 0.000 1.228 322 P CA -0.025 63.041 63.100 -0.057 0.000 0.786 322 P CB 0.667 32.309 31.700 -0.096 0.000 0.927 323 H N 1.374 120.409 119.070 -0.058 0.000 2.572 323 H HA 0.657 5.213 4.556 -0.000 0.000 0.359 323 H C -0.658 174.622 175.328 -0.080 0.000 1.134 323 H CA -0.957 55.039 56.048 -0.087 0.000 1.187 323 H CB 2.274 31.964 29.762 -0.119 0.000 1.597 323 H HN 0.494 nan 8.280 nan 0.000 0.524 324 R N 2.142 122.602 120.500 -0.067 0.000 2.950 324 R HA 0.644 4.984 4.340 -0.000 0.000 0.253 324 R C -1.185 175.041 176.300 -0.122 0.000 1.168 324 R CA -0.925 55.121 56.100 -0.089 0.000 1.014 324 R CB 1.778 32.033 30.300 -0.075 0.000 1.228 324 R HN 0.678 nan 8.270 nan 0.000 0.487 325 I N 2.349 122.810 120.570 -0.182 0.000 2.521 325 I HA 0.185 4.355 4.170 -0.000 0.000 0.277 325 I C -0.912 174.853 176.117 -0.586 0.000 1.054 325 I CA -0.662 60.383 61.300 -0.424 0.000 1.117 325 I CB 1.727 39.378 38.000 -0.583 0.000 1.217 325 I HN 0.613 nan 8.210 nan 0.000 0.469 326 E N 5.988 125.972 120.200 -0.362 0.000 2.238 326 E HA 0.184 4.534 4.350 -0.000 0.000 0.264 326 E C -1.148 175.274 176.600 -0.297 0.000 1.136 326 E CA 0.173 56.441 56.400 -0.220 0.000 0.929 326 E CB 0.191 29.822 29.700 -0.114 0.000 1.010 326 E HN 0.192 nan 8.360 nan 0.000 0.440 327 F N 4.061 124.004 119.950 -0.012 0.000 2.384 327 F HA 0.461 4.988 4.527 -0.000 0.000 0.338 327 F C 1.264 177.061 175.800 -0.004 0.000 1.103 327 F CA -0.147 57.849 58.000 -0.006 0.000 1.157 327 F CB 1.096 40.093 39.000 -0.006 0.000 1.167 327 F HN 0.421 nan 8.300 nan 0.000 0.529 328 R N 0.685 121.278 120.500 0.154 0.000 3.208 328 R HA 0.264 4.604 4.340 -0.000 0.000 0.143 328 R C 0.525 176.875 176.300 0.084 0.000 0.859 328 R CA -0.735 55.419 56.100 0.090 0.000 0.568 328 R CB 0.160 30.484 30.300 0.040 0.000 0.945 328 R HN 0.303 nan 8.270 nan 0.000 0.368 329 Q N 0.645 120.476 119.800 0.052 0.000 2.354 329 Q HA 0.033 4.373 4.340 -0.000 0.000 0.203 329 Q C 1.484 177.510 176.000 0.043 0.000 0.933 329 Q CA 1.230 57.059 55.803 0.044 0.000 0.901 329 Q CB 0.247 29.002 28.738 0.029 0.000 1.007 329 Q HN 0.542 nan 8.270 nan 0.000 0.495 330 S N -1.468 114.255 115.700 0.039 0.000 2.660 330 S HA 0.067 4.537 4.470 -0.000 0.000 0.228 330 S C 0.643 175.277 174.600 0.057 0.000 0.966 330 S CA 0.024 58.245 58.200 0.034 0.000 0.940 330 S CB -0.027 63.183 63.200 0.018 0.000 0.773 330 S HN 0.050 nan 8.310 nan 0.000 0.535 331 T N 1.224 115.826 114.554 0.080 0.000 2.916 331 T HA 0.543 4.893 4.350 -0.000 0.000 0.292 331 T C -0.659 174.097 174.700 0.094 0.000 1.055 331 T CA -0.835 61.329 62.100 0.108 0.000 1.009 331 T CB 1.856 70.828 68.868 0.172 0.000 1.118 331 T HN 0.261 nan 8.240 nan 0.000 0.497 332 K N 0.000 120.460 120.400 0.100 0.000 2.780 332 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 332 K CA 0.000 56.328 56.287 0.069 0.000 0.838 332 K CB 0.000 32.548 32.500 0.080 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543