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 3mqh_1_F DATA FIRST_RESID 1 DATA SEQUENCE MATIHPTAIV DEGARIGAHS RIWHWVHICG GAEIGEGCSL GQNVFVGNRV DATA SEQUENCE RIGNRVKIQN NVSVYDNVFL EDDVFCGPSM VFTNVYNPRA AIERKSEYRD DATA SEQUENCE TIVRQGATLG ANCTVVCGAT IGRYAFVGAG AVVNKDVPDF ALVVGVPARQ DATA SEQUENCE IGWMSRHGEQ LDLPLRGNAE ATCPHTGERY ILTDGVCRLA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.215 176.300 -0.142 0.000 1.140 1 M CA 0.000 55.222 55.300 -0.130 0.000 0.988 1 M CB 0.000 32.541 32.600 -0.098 0.000 1.302 2 A N 1.195 123.940 122.820 -0.127 0.000 2.406 2 A HA 0.737 5.079 4.320 0.037 0.000 0.243 2 A C 0.496 177.998 177.584 -0.138 0.000 1.082 2 A CA 0.330 52.292 52.037 -0.125 0.000 0.786 2 A CB -0.110 18.823 19.000 -0.111 0.000 1.029 2 A HN 1.789 nan 8.150 nan 0.000 0.495 3 T N 1.922 116.379 114.554 -0.162 0.000 2.743 3 T HA 0.503 4.875 4.350 0.037 0.000 0.293 3 T C -0.243 174.287 174.700 -0.284 0.000 0.945 3 T CA 0.416 62.388 62.100 -0.214 0.000 1.030 3 T CB -0.179 68.546 68.868 -0.239 0.000 0.912 3 T HN 0.379 nan 8.240 nan 0.000 0.483 4 I N 3.286 123.702 120.570 -0.257 0.000 2.411 4 I HA 0.210 4.402 4.170 0.037 0.000 0.284 4 I C 0.562 176.521 176.117 -0.264 0.000 1.012 4 I CA -0.935 60.223 61.300 -0.237 0.000 1.119 4 I CB 1.137 39.044 38.000 -0.156 0.000 1.261 4 I HN 0.615 nan 8.210 nan 0.000 0.448 5 H N 8.099 126.937 119.070 -0.387 0.000 3.064 5 H HA 0.016 4.594 4.556 0.037 0.000 0.329 5 H C -1.744 173.420 175.328 -0.273 0.000 1.020 5 H CA -0.458 55.352 56.048 -0.398 0.000 1.402 5 H CB 1.425 30.864 29.762 -0.538 0.000 1.379 5 H HN 0.360 nan 8.280 nan 0.000 0.594 6 P HA -0.138 nan 4.420 nan 0.000 0.219 6 P C 1.335 178.565 177.300 -0.118 0.000 1.146 6 P CA 1.937 64.846 63.100 -0.318 0.000 0.808 6 P CB 0.072 31.560 31.700 -0.353 0.000 0.779 7 T N -4.054 110.504 114.554 0.008 0.000 3.085 7 T HA 0.249 4.621 4.350 0.037 0.000 0.263 7 T C 0.954 175.688 174.700 0.056 0.000 1.127 7 T CA 0.093 62.207 62.100 0.023 0.000 1.103 7 T CB -0.625 68.052 68.868 -0.317 0.000 0.921 7 T HN 0.016 nan 8.240 nan 0.000 0.510 8 A N 1.128 123.968 122.820 0.034 0.000 2.366 8 A HA 0.650 4.992 4.320 0.037 0.000 0.249 8 A C -0.017 177.616 177.584 0.081 0.000 1.084 8 A CA -0.572 51.508 52.037 0.071 0.000 0.794 8 A CB 0.018 19.033 19.000 0.025 0.000 1.034 8 A HN 0.582 nan 8.150 nan 0.000 0.491 9 I N 1.780 122.429 120.570 0.131 0.000 2.448 9 I HA 0.263 4.455 4.170 0.037 0.000 0.281 9 I C -1.016 175.211 176.117 0.183 0.000 1.027 9 I CA -0.422 60.960 61.300 0.137 0.000 1.111 9 I CB 1.811 39.881 38.000 0.116 0.000 1.236 9 I HN 0.244 nan 8.210 nan 0.000 0.452 10 V N 5.273 125.243 119.914 0.094 0.000 2.334 10 V HA 0.265 4.407 4.120 0.037 0.000 0.281 10 V C -0.189 175.941 176.094 0.060 0.000 1.016 10 V CA -0.737 61.595 62.300 0.054 0.000 0.832 10 V CB 1.320 33.138 31.823 -0.007 0.000 0.999 10 V HN 0.550 nan 8.190 nan 0.000 0.439 11 D N 2.955 123.406 120.400 0.086 0.000 2.372 11 D HA 0.156 4.817 4.640 0.037 0.000 0.243 11 D C 0.348 176.667 176.300 0.032 0.000 1.121 11 D CA -0.179 53.871 54.000 0.084 0.000 0.898 11 D CB 0.942 41.820 40.800 0.131 0.000 1.202 11 D HN 0.571 nan 8.370 nan 0.000 0.428 12 E N -0.098 120.119 120.200 0.028 0.000 2.529 12 E HA 0.252 4.624 4.350 0.037 0.000 0.259 12 E C 1.072 177.676 176.600 0.006 0.000 0.966 12 E CA 1.065 57.472 56.400 0.011 0.000 0.937 12 E CB 0.169 29.876 29.700 0.013 0.000 0.923 12 E HN 0.598 nan 8.360 nan 0.000 0.468 13 G N 2.562 111.358 108.800 -0.005 0.000 2.284 13 G HA2 -0.207 3.775 3.960 0.037 0.000 0.216 13 G HA3 -0.207 3.775 3.960 0.037 0.000 0.216 13 G C 0.389 175.277 174.900 -0.020 0.000 1.009 13 G CA 0.041 45.135 45.100 -0.009 0.000 0.625 13 G HN 0.988 nan 8.290 nan 0.000 0.501 14 A N 0.861 123.664 122.820 -0.028 0.000 2.498 14 A HA 0.650 4.992 4.320 0.037 0.000 0.239 14 A C 0.635 178.192 177.584 -0.044 0.000 1.068 14 A CA 0.479 52.488 52.037 -0.046 0.000 0.766 14 A CB 0.164 19.127 19.000 -0.062 0.000 1.003 14 A HN 0.519 nan 8.150 nan 0.000 0.497 15 R N 1.380 121.851 120.500 -0.047 0.000 2.387 15 R HA 0.613 4.975 4.340 0.037 0.000 0.314 15 R C -1.206 175.063 176.300 -0.053 0.000 0.958 15 R CA -0.185 55.889 56.100 -0.044 0.000 0.846 15 R CB 1.347 31.626 30.300 -0.034 0.000 1.147 15 R HN 0.690 nan 8.270 nan 0.000 0.447 16 I N 1.525 122.061 120.570 -0.056 0.000 2.499 16 I HA 0.311 4.503 4.170 0.037 0.000 0.288 16 I C 0.666 176.746 176.117 -0.062 0.000 1.048 16 I CA -0.892 60.372 61.300 -0.061 0.000 1.062 16 I CB 2.232 40.189 38.000 -0.071 0.000 1.238 16 I HN 0.653 nan 8.210 nan 0.000 0.426 17 G N 3.636 112.404 108.800 -0.053 0.000 2.606 17 G HA2 0.502 4.484 3.960 0.037 0.000 0.252 17 G HA3 0.502 4.484 3.960 0.037 0.000 0.252 17 G C 0.226 175.073 174.900 -0.088 0.000 1.206 17 G CA -0.365 44.702 45.100 -0.056 0.000 0.861 17 G HN 0.836 nan 8.290 nan 0.000 0.561 18 A N 0.495 123.231 122.820 -0.141 0.000 2.603 18 A HA 0.298 4.640 4.320 0.037 0.000 0.235 18 A C 1.062 178.495 177.584 -0.252 0.000 1.035 18 A CA 1.060 52.901 52.037 -0.325 0.000 0.755 18 A CB -0.320 18.394 19.000 -0.476 0.000 0.954 18 A HN 1.404 nan 8.150 nan 0.000 0.511 19 H N -0.384 118.668 119.070 -0.030 0.000 3.415 19 H HA -0.139 4.439 4.556 0.036 0.000 0.213 19 H C 0.447 175.759 175.328 -0.025 0.000 1.091 19 H CA 0.788 56.822 56.048 -0.023 0.000 1.182 19 H CB -2.113 27.646 29.762 -0.005 0.000 1.160 19 H HN 0.619 nan 8.280 nan 0.000 0.319 20 S N 0.721 116.435 115.700 0.023 0.000 2.592 20 S HA 0.510 5.002 4.470 0.037 0.000 0.271 20 S C 0.892 175.457 174.600 -0.059 0.000 1.326 20 S CA -0.494 57.704 58.200 -0.004 0.000 1.024 20 S CB 1.491 64.674 63.200 -0.028 0.000 0.921 20 S HN 0.228 nan 8.310 nan 0.000 0.527 21 R N 1.584 122.042 120.500 -0.070 0.000 2.476 21 R HA 0.490 4.852 4.340 0.037 0.000 0.305 21 R C -1.251 174.887 176.300 -0.269 0.000 0.965 21 R CA -0.584 55.379 56.100 -0.230 0.000 0.867 21 R CB 1.077 31.297 30.300 -0.133 0.000 1.176 21 R HN 0.382 nan 8.270 nan 0.000 0.447 22 I N 2.731 123.063 120.570 -0.397 0.000 2.389 22 I HA 0.326 4.518 4.170 0.037 0.000 0.288 22 I C -0.222 175.684 176.117 -0.351 0.000 0.999 22 I CA -1.065 60.094 61.300 -0.236 0.000 1.129 22 I CB 0.877 38.787 38.000 -0.150 0.000 1.288 22 I HN 0.577 nan 8.210 nan 0.000 0.444 23 W N 3.653 124.929 121.300 -0.039 0.000 2.600 23 W HA 0.353 5.035 4.660 0.036 0.000 0.517 23 W C 0.378 176.790 176.519 -0.178 0.000 1.750 23 W CA -0.332 56.954 57.345 -0.098 0.000 1.805 23 W CB 0.026 29.490 29.460 0.007 0.000 2.314 23 W HN 0.330 nan 8.180 nan 0.000 0.726 24 H N 0.745 119.779 119.070 -0.061 0.000 2.964 24 H HA -0.065 4.513 4.556 0.036 0.000 0.328 24 H C -0.298 174.963 175.328 -0.111 0.000 1.030 24 H CA 0.320 56.034 56.048 -0.555 0.000 1.445 24 H CB -0.199 28.953 29.762 -1.015 0.000 1.449 24 H HN 0.279 nan 8.280 nan 0.000 0.581 25 W N 0.716 122.116 121.300 0.166 0.000 5.361 25 W HA -0.207 4.475 4.660 0.036 0.000 0.385 25 W C -1.138 175.467 176.519 0.143 0.000 1.458 25 W CA 0.116 57.546 57.345 0.141 0.000 0.922 25 W CB -2.360 27.172 29.460 0.119 0.000 2.606 25 W HN 0.236 nan 8.180 nan 0.000 1.450 26 V N 0.698 120.772 119.914 0.268 0.000 2.546 26 V HA 0.259 4.401 4.120 0.037 0.000 0.284 26 V C 0.757 177.000 176.094 0.248 0.000 1.050 26 V CA -0.163 62.267 62.300 0.216 0.000 0.981 26 V CB 1.747 33.645 31.823 0.126 0.000 0.990 26 V HN 0.173 nan 8.190 nan 0.000 0.474 27 H N 5.455 124.611 119.070 0.143 0.000 2.539 27 H HA 0.572 5.150 4.556 0.037 0.000 0.332 27 H C -1.276 174.038 175.328 -0.023 0.000 1.031 27 H CA -0.873 55.248 56.048 0.122 0.000 1.206 27 H CB 1.341 31.248 29.762 0.242 0.000 1.446 27 H HN 0.540 nan 8.280 nan 0.000 0.496 28 I N 5.413 125.802 120.570 -0.301 0.000 2.406 28 I HA 0.168 4.360 4.170 0.037 0.000 0.290 28 I C 0.203 176.040 176.117 -0.466 0.000 0.999 28 I CA -0.640 60.387 61.300 -0.454 0.000 1.124 28 I CB 1.440 39.306 38.000 -0.223 0.000 1.289 28 I HN 0.541 nan 8.210 nan 0.000 0.441 29 C N 3.585 122.571 119.300 -0.524 0.000 2.500 29 C HA 0.259 4.741 4.460 0.037 0.000 0.367 29 C C 2.000 176.919 174.990 -0.118 0.000 1.283 29 C CA -0.216 58.657 59.018 -0.241 0.000 2.456 29 C CB 0.879 28.512 27.740 -0.178 0.000 2.457 29 C HN 1.027 nan 8.230 nan 0.000 0.632 30 G N 0.499 109.282 108.800 -0.028 0.000 2.534 30 G HA2 0.061 4.043 3.960 0.037 0.000 0.217 30 G HA3 0.061 4.043 3.960 0.037 0.000 0.217 30 G C 1.451 176.336 174.900 -0.025 0.000 1.128 30 G CA 0.914 46.006 45.100 -0.014 0.000 0.784 30 G HN 0.967 nan 8.290 nan 0.000 0.542 31 G N 0.171 108.953 108.800 -0.030 0.000 2.777 31 G HA2 0.393 4.375 3.960 0.037 0.000 0.211 31 G HA3 0.393 4.375 3.960 0.037 0.000 0.211 31 G C 0.861 175.736 174.900 -0.041 0.000 1.149 31 G CA 0.653 45.739 45.100 -0.022 0.000 0.785 31 G HN 0.638 nan 8.290 nan 0.000 0.536 32 A N 0.184 122.955 122.820 -0.082 0.000 2.445 32 A HA 0.513 4.855 4.320 0.037 0.000 0.242 32 A C 0.074 177.616 177.584 -0.070 0.000 1.075 32 A CA -0.106 51.870 52.037 -0.102 0.000 0.777 32 A CB 0.394 19.293 19.000 -0.169 0.000 1.013 32 A HN 0.276 nan 8.150 nan 0.000 0.493 33 E N 1.543 121.709 120.200 -0.056 0.000 2.191 33 E HA 0.590 4.962 4.350 0.037 0.000 0.263 33 E C -1.561 175.011 176.600 -0.047 0.000 0.881 33 E CA -0.326 56.050 56.400 -0.040 0.000 0.757 33 E CB 0.856 30.549 29.700 -0.012 0.000 1.147 33 E HN 0.591 nan 8.360 nan 0.000 0.414 34 I N 3.265 123.805 120.570 -0.051 0.000 2.545 34 I HA 0.412 4.604 4.170 0.037 0.000 0.292 34 I C 0.759 176.856 176.117 -0.034 0.000 1.040 34 I CA -0.841 60.429 61.300 -0.050 0.000 1.068 34 I CB 2.062 40.022 38.000 -0.067 0.000 1.251 34 I HN 0.618 nan 8.210 nan 0.000 0.424 35 G N 4.037 112.824 108.800 -0.021 0.000 2.504 35 G HA2 0.345 4.327 3.960 0.037 0.000 0.257 35 G HA3 0.345 4.327 3.960 0.037 0.000 0.257 35 G C -0.376 174.523 174.900 -0.001 0.000 1.451 35 G CA -0.405 44.691 45.100 -0.008 0.000 1.059 35 G HN 0.631 nan 8.290 nan 0.000 0.550 36 E N -0.770 119.442 120.200 0.020 0.000 2.277 36 E HA 0.430 4.802 4.350 0.037 0.000 0.274 36 E C 0.717 177.360 176.600 0.071 0.000 1.022 36 E CA 0.177 56.606 56.400 0.048 0.000 0.853 36 E CB 1.253 31.004 29.700 0.085 0.000 1.086 36 E HN 0.877 nan 8.360 nan 0.000 0.397 37 G N 1.621 110.484 108.800 0.105 0.000 2.179 37 G HA2 -0.308 3.674 3.960 0.037 0.000 0.257 37 G HA3 -0.308 3.674 3.960 0.037 0.000 0.257 37 G C 0.252 175.193 174.900 0.069 0.000 1.010 37 G CA 0.036 45.197 45.100 0.101 0.000 0.736 37 G HN 0.533 nan 8.290 nan 0.000 0.513 38 C N -0.295 119.034 119.300 0.047 0.000 2.500 38 C HA 0.808 5.290 4.460 0.037 0.000 0.367 38 C C 1.107 176.127 174.990 0.050 0.000 1.283 38 C CA 0.424 59.462 59.018 0.032 0.000 2.456 38 C CB 1.540 29.282 27.740 0.003 0.000 2.457 38 C HN 0.739 nan 8.230 nan 0.000 0.632 39 S N 0.653 116.387 115.700 0.057 0.000 2.571 39 S HA 0.753 5.245 4.470 0.037 0.000 0.284 39 S C -1.537 173.121 174.600 0.097 0.000 1.128 39 S CA -0.460 57.814 58.200 0.124 0.000 0.970 39 S CB 0.441 63.740 63.200 0.164 0.000 1.039 39 S HN 0.491 nan 8.310 nan 0.000 0.485 40 L N 4.466 125.786 121.223 0.162 0.000 2.342 40 L HA 0.624 4.985 4.340 0.037 0.000 0.276 40 L C 0.907 177.926 176.870 0.248 0.000 0.997 40 L CA -0.033 54.877 54.840 0.116 0.000 0.838 40 L CB 1.378 43.464 42.059 0.044 0.000 1.224 40 L HN 0.815 nan 8.230 nan 0.000 0.416 41 G N 1.375 110.266 108.800 0.152 0.000 2.588 41 G HA2 0.228 4.210 3.960 0.037 0.000 0.278 41 G HA3 0.228 4.210 3.960 0.037 0.000 0.278 41 G C -0.354 174.648 174.900 0.170 0.000 1.307 41 G CA -0.468 44.709 45.100 0.129 0.000 1.016 41 G HN 0.597 nan 8.290 nan 0.000 0.503 42 Q N -0.551 119.338 119.800 0.148 0.000 2.304 42 Q HA -0.078 4.284 4.340 0.037 0.000 0.315 42 Q C 0.935 177.054 176.000 0.198 0.000 1.075 42 Q CA 1.061 56.992 55.803 0.213 0.000 0.988 42 Q CB 0.008 28.841 28.738 0.160 0.000 1.146 42 Q HN 0.744 nan 8.270 nan 0.000 0.383 43 N N 1.383 120.242 118.700 0.266 0.000 2.753 43 N HA -0.198 4.564 4.740 0.037 0.000 0.251 43 N C -1.167 174.444 175.510 0.170 0.000 1.097 43 N CA 0.831 54.015 53.050 0.224 0.000 0.786 43 N CB -1.137 37.450 38.487 0.166 0.000 1.137 43 N HN 0.316 nan 8.380 nan 0.000 0.566 44 V N 0.839 120.840 119.914 0.145 0.000 2.901 44 V HA 0.172 4.314 4.120 0.037 0.000 0.307 44 V C 0.518 176.698 176.094 0.144 0.000 1.084 44 V CA 0.745 63.105 62.300 0.099 0.000 1.184 44 V CB 0.222 32.074 31.823 0.049 0.000 0.941 44 V HN 0.271 nan 8.190 nan 0.000 0.493 45 F N 4.728 124.644 119.950 -0.057 0.000 2.520 45 F HA 0.722 5.270 4.527 0.035 0.000 0.322 45 F C -0.606 175.088 175.800 -0.175 0.000 1.103 45 F CA -0.667 57.276 58.000 -0.095 0.000 0.926 45 F CB 1.774 40.713 39.000 -0.102 0.000 1.154 45 F HN 0.202 nan 8.300 nan 0.000 0.453 46 V N 5.793 124.929 119.914 -1.296 0.000 2.577 46 V HA 0.629 4.771 4.120 0.037 0.000 0.303 46 V C 0.464 175.775 176.094 -1.305 0.000 1.042 46 V CA -0.545 61.139 62.300 -1.028 0.000 0.872 46 V CB 1.115 32.618 31.823 -0.535 0.000 0.998 46 V HN 1.049 nan 8.190 nan 0.000 0.423 47 G N 2.501 110.805 108.800 -0.827 0.000 2.553 47 G HA2 0.155 4.137 3.960 0.037 0.000 0.278 47 G HA3 0.155 4.137 3.960 0.037 0.000 0.278 47 G C 0.684 175.454 174.900 -0.217 0.000 1.349 47 G CA -0.314 44.586 45.100 -0.333 0.000 1.037 47 G HN 0.627 nan 8.290 nan 0.000 0.508 48 N N -0.611 118.055 118.700 -0.056 0.000 2.173 48 N HA -0.053 4.709 4.740 0.037 0.000 0.184 48 N C 1.364 176.861 175.510 -0.022 0.000 1.025 48 N CA 0.381 53.411 53.050 -0.033 0.000 0.852 48 N CB 0.058 38.563 38.487 0.031 0.000 0.998 48 N HN 0.303 nan 8.380 nan 0.000 0.427 49 R N 1.813 122.316 120.500 0.004 0.000 4.496 49 R HA 0.239 4.601 4.340 0.037 0.000 0.211 49 R C -1.272 174.971 176.300 -0.096 0.000 1.738 49 R CA 0.054 56.171 56.100 0.029 0.000 1.528 49 R CB -0.483 29.875 30.300 0.096 0.000 1.414 49 R HN -0.112 nan 8.270 nan 0.000 0.812 50 V N 2.386 122.237 119.914 -0.105 0.000 2.808 50 V HA 0.460 4.602 4.120 0.037 0.000 0.308 50 V C -0.496 175.564 176.094 -0.056 0.000 1.099 50 V CA -0.926 61.235 62.300 -0.232 0.000 0.920 50 V CB 2.498 34.156 31.823 -0.275 0.000 1.014 50 V HN 0.463 nan 8.190 nan 0.000 0.425 51 R N 4.144 124.666 120.500 0.037 0.000 2.513 51 R HA 0.776 5.138 4.340 0.037 0.000 0.301 51 R C -1.417 174.900 176.300 0.029 0.000 0.968 51 R CA -0.521 55.637 56.100 0.097 0.000 0.872 51 R CB 2.404 32.837 30.300 0.222 0.000 1.177 51 R HN 0.604 nan 8.270 nan 0.000 0.444 52 I N 1.646 122.205 120.570 -0.019 0.000 2.498 52 I HA 0.372 4.564 4.170 0.037 0.000 0.290 52 I C 0.854 176.962 176.117 -0.016 0.000 1.032 52 I CA -0.600 60.678 61.300 -0.038 0.000 1.073 52 I CB 2.198 40.153 38.000 -0.076 0.000 1.251 52 I HN 0.727 nan 8.210 nan 0.000 0.426 53 G N 4.851 113.647 108.800 -0.007 0.000 2.514 53 G HA2 0.168 4.150 3.960 0.037 0.000 0.245 53 G HA3 0.168 4.150 3.960 0.037 0.000 0.245 53 G C -0.108 174.794 174.900 0.004 0.000 1.488 53 G CA -0.471 44.630 45.100 0.001 0.000 1.063 53 G HN 0.579 nan 8.290 nan 0.000 0.557 54 N N -0.164 118.544 118.700 0.014 0.000 2.498 54 N HA 0.291 5.052 4.740 0.037 0.000 0.287 54 N C 0.526 176.055 175.510 0.032 0.000 1.097 54 N CA -0.396 52.669 53.050 0.025 0.000 0.973 54 N CB 1.483 39.990 38.487 0.034 0.000 1.153 54 N HN 0.655 nan 8.380 nan 0.000 0.472 55 R N -0.235 120.290 120.500 0.041 0.000 3.423 55 R HA -0.149 4.213 4.340 0.037 0.000 0.271 55 R C -1.367 174.962 176.300 0.048 0.000 1.093 55 R CA 0.107 56.239 56.100 0.053 0.000 0.730 55 R CB -1.633 28.705 30.300 0.062 0.000 1.190 55 R HN 0.339 nan 8.270 nan 0.000 0.437 56 V N 1.853 121.782 119.914 0.025 0.000 2.406 56 V HA 0.219 4.361 4.120 0.037 0.000 0.272 56 V C 0.595 176.679 176.094 -0.017 0.000 1.043 56 V CA 0.052 62.355 62.300 0.004 0.000 0.915 56 V CB 1.540 33.353 31.823 -0.017 0.000 0.988 56 V HN 0.153 nan 8.190 nan 0.000 0.466 57 K N 6.101 126.467 120.400 -0.056 0.000 2.316 57 K HA 0.607 4.949 4.320 0.037 0.000 0.267 57 K C -0.980 175.403 176.600 -0.362 0.000 1.025 57 K CA -0.284 55.916 56.287 -0.145 0.000 0.896 57 K CB 1.559 34.018 32.500 -0.069 0.000 1.124 57 K HN 0.557 nan 8.250 nan 0.000 0.451 58 I N 3.861 124.292 120.570 -0.231 0.000 2.354 58 I HA 0.126 4.318 4.170 0.037 0.000 0.286 58 I C 0.254 176.258 176.117 -0.188 0.000 1.007 58 I CA -0.941 60.228 61.300 -0.218 0.000 1.167 58 I CB 1.249 39.190 38.000 -0.098 0.000 1.320 58 I HN 0.382 nan 8.210 nan 0.000 0.458 59 Q N 3.772 123.422 119.800 -0.251 0.000 2.414 59 Q HA 0.279 4.640 4.340 0.037 0.000 0.206 59 Q C -0.182 175.773 176.000 -0.075 0.000 1.058 59 Q CA -0.556 55.154 55.803 -0.154 0.000 1.025 59 Q CB 0.345 28.992 28.738 -0.151 0.000 1.196 59 Q HN 0.418 nan 8.270 nan 0.000 0.586 60 N N 2.062 120.734 118.700 -0.047 0.000 2.345 60 N HA -0.063 4.699 4.740 0.037 0.000 0.243 60 N C -0.062 175.444 175.510 -0.007 0.000 1.246 60 N CA 0.353 53.398 53.050 -0.008 0.000 0.863 60 N CB 0.029 38.511 38.487 -0.009 0.000 1.096 60 N HN 0.443 nan 8.380 nan 0.000 0.446 61 N N -1.832 116.882 118.700 0.022 0.000 2.818 61 N HA -0.158 4.604 4.740 0.037 0.000 0.250 61 N C -1.293 174.216 175.510 -0.002 0.000 1.108 61 N CA 0.387 53.447 53.050 0.017 0.000 0.745 61 N CB -1.499 36.991 38.487 0.005 0.000 1.104 61 N HN 0.204 nan 8.380 nan 0.000 0.557 62 V N 0.680 120.592 119.914 -0.004 0.000 2.394 62 V HA 0.390 4.532 4.120 0.037 0.000 0.282 62 V C 0.513 176.607 176.094 0.000 0.000 1.031 62 V CA -0.456 61.837 62.300 -0.012 0.000 0.881 62 V CB 2.024 33.838 31.823 -0.016 0.000 0.982 62 V HN 0.168 nan 8.190 nan 0.000 0.451 63 S N 3.874 119.545 115.700 -0.049 0.000 2.448 63 S HA 0.389 4.881 4.470 0.037 0.000 0.320 63 S C -0.183 174.240 174.600 -0.295 0.000 1.071 63 S CA -0.456 57.618 58.200 -0.211 0.000 1.113 63 S CB 1.268 64.140 63.200 -0.546 0.000 0.972 63 S HN 0.463 nan 8.310 nan 0.000 0.465 64 V N 5.560 125.332 119.914 -0.237 0.000 2.299 64 V HA 0.242 4.384 4.120 0.037 0.000 0.255 64 V C -0.562 175.342 176.094 -0.317 0.000 1.100 64 V CA -0.488 61.627 62.300 -0.308 0.000 0.938 64 V CB -1.103 30.522 31.823 -0.330 0.000 1.139 64 V HN 0.690 nan 8.190 nan 0.000 0.490 65 Y N 1.203 121.454 120.300 -0.083 0.000 2.295 65 Y HA 0.290 4.862 4.550 0.035 0.000 0.331 65 Y C 1.091 176.869 175.900 -0.203 0.000 1.311 65 Y CA -1.039 57.042 58.100 -0.032 0.000 1.430 65 Y CB 0.348 38.776 38.460 -0.054 0.000 1.339 65 Y HN 0.525 nan 8.280 nan 0.000 0.552 66 D N 1.001 121.450 120.400 0.081 0.000 2.571 66 D HA -0.051 4.611 4.640 0.037 0.000 0.231 66 D C 0.316 176.518 176.300 -0.164 0.000 1.133 66 D CA 1.159 55.142 54.000 -0.029 0.000 0.862 66 D CB 0.034 40.936 40.800 0.170 0.000 1.179 66 D HN 0.610 nan 8.370 nan 0.000 0.474 67 N N -0.936 117.596 118.700 -0.279 0.000 2.979 67 N HA -0.157 4.604 4.740 0.037 0.000 0.234 67 N C -1.032 174.064 175.510 -0.689 0.000 0.938 67 N CA 0.510 53.363 53.050 -0.329 0.000 0.961 67 N CB -0.719 37.788 38.487 0.034 0.000 1.089 67 N HN 0.155 nan 8.380 nan 0.000 0.576 68 V N 1.067 120.461 119.914 -0.866 0.000 2.439 68 V HA 0.586 4.728 4.120 0.037 0.000 0.282 68 V C -0.231 175.193 176.094 -1.117 0.000 1.039 68 V CA -0.179 61.617 62.300 -0.841 0.000 0.913 68 V CB 0.742 32.052 31.823 -0.855 0.000 0.983 68 V HN 0.089 nan 8.190 nan 0.000 0.460 69 F N 5.037 124.866 119.950 -0.201 0.000 2.507 69 F HA 0.639 5.186 4.527 0.034 0.000 0.328 69 F C -0.245 175.473 175.800 -0.135 0.000 1.136 69 F CA -0.704 57.212 58.000 -0.141 0.000 0.930 69 F CB 1.553 40.503 39.000 -0.082 0.000 1.166 69 F HN 0.153 nan 8.300 nan 0.000 0.436 70 L N 3.532 124.762 121.223 0.012 0.000 2.319 70 L HA 0.469 4.831 4.340 0.037 0.000 0.281 70 L C 0.127 177.002 176.870 0.008 0.000 1.005 70 L CA -0.653 54.178 54.840 -0.014 0.000 0.828 70 L CB 1.557 43.579 42.059 -0.063 0.000 1.227 70 L HN 0.636 nan 8.230 nan 0.000 0.415 71 E N 1.329 121.532 120.200 0.005 0.000 2.421 71 E HA 0.082 4.454 4.350 0.037 0.000 0.253 71 E C -0.697 175.892 176.600 -0.019 0.000 1.277 71 E CA -0.737 55.658 56.400 -0.009 0.000 0.968 71 E CB 0.740 30.424 29.700 -0.026 0.000 1.040 71 E HN 0.443 nan 8.360 nan 0.000 0.512 72 D N 1.241 121.631 120.400 -0.016 0.000 2.419 72 D HA -0.033 4.629 4.640 0.037 0.000 0.236 72 D C -0.191 176.096 176.300 -0.021 0.000 1.165 72 D CA 0.595 54.593 54.000 -0.005 0.000 0.882 72 D CB 0.237 41.044 40.800 0.012 0.000 1.201 72 D HN 0.328 nan 8.370 nan 0.000 0.443 73 D N -0.779 119.628 120.400 0.011 0.000 3.012 73 D HA -0.161 4.501 4.640 0.037 0.000 0.222 73 D C -0.368 175.943 176.300 0.019 0.000 1.167 73 D CA 0.423 54.442 54.000 0.032 0.000 0.854 73 D CB -1.296 39.529 40.800 0.042 0.000 1.107 73 D HN 0.069 nan 8.370 nan 0.000 0.421 74 V N 0.218 120.136 119.914 0.006 0.000 2.775 74 V HA 0.365 4.507 4.120 0.037 0.000 0.299 74 V C 0.358 176.503 176.094 0.085 0.000 1.062 74 V CA -0.295 62.019 62.300 0.024 0.000 1.063 74 V CB 1.217 33.043 31.823 0.005 0.000 0.994 74 V HN 0.140 nan 8.190 nan 0.000 0.483 75 F N 3.863 123.786 119.950 -0.046 0.000 2.477 75 F HA 0.524 5.072 4.527 0.035 0.000 0.335 75 F C -0.212 175.552 175.800 -0.059 0.000 1.130 75 F CA -0.532 57.440 58.000 -0.046 0.000 0.948 75 F CB 0.946 39.907 39.000 -0.066 0.000 1.154 75 F HN 0.419 nan 8.300 nan 0.000 0.439 76 C N 5.498 124.514 119.300 -0.474 0.000 2.251 76 C HA 0.671 5.153 4.460 0.037 0.000 0.323 76 C C 1.003 175.735 174.990 -0.430 0.000 1.241 76 C CA -0.791 58.058 59.018 -0.281 0.000 1.601 76 C CB -0.169 27.487 27.740 -0.141 0.000 2.251 76 C HN 1.049 nan 8.230 nan 0.000 0.488 77 G N 4.245 112.966 108.800 -0.132 0.000 2.651 77 G HA2 0.448 4.430 3.960 0.037 0.000 0.260 77 G HA3 0.448 4.430 3.960 0.037 0.000 0.260 77 G C -2.481 172.380 174.900 -0.066 0.000 1.216 77 G CA -0.628 44.485 45.100 0.021 0.000 0.913 77 G HN 0.535 nan 8.290 nan 0.000 0.535 78 P HA 0.063 nan 4.420 nan 0.000 0.263 78 P C 0.168 177.441 177.300 -0.044 0.000 1.195 78 P CA 0.524 63.604 63.100 -0.034 0.000 0.762 78 P CB 0.984 32.680 31.700 -0.006 0.000 0.799 79 S N -0.933 114.736 115.700 -0.053 0.000 3.476 79 S HA -0.227 4.265 4.470 0.037 0.000 0.309 79 S C 0.703 175.254 174.600 -0.082 0.000 1.222 79 S CA 1.284 59.453 58.200 -0.052 0.000 0.922 79 S CB -2.217 60.962 63.200 -0.034 0.000 1.023 79 S HN 0.752 nan 8.310 nan 0.000 0.591 80 M N -0.320 119.206 119.600 -0.124 0.000 2.198 80 M HA 0.644 5.146 4.480 0.037 0.000 0.315 80 M C -0.237 175.914 176.300 -0.248 0.000 1.134 80 M CA -0.133 55.048 55.300 -0.197 0.000 1.171 80 M CB 0.346 32.792 32.600 -0.256 0.000 1.413 80 M HN -0.016 nan 8.290 nan 0.000 0.467 81 V N 2.453 122.183 119.914 -0.306 0.000 2.525 81 V HA 0.547 4.689 4.120 0.037 0.000 0.299 81 V C -0.989 174.938 176.094 -0.278 0.000 1.034 81 V CA -0.397 61.781 62.300 -0.203 0.000 0.863 81 V CB 1.080 32.861 31.823 -0.071 0.000 0.999 81 V HN 0.790 nan 8.190 nan 0.000 0.423 82 F N 2.300 122.275 119.950 0.042 0.000 2.450 82 F HA 0.812 5.359 4.527 0.033 0.000 0.328 82 F C 0.850 176.750 175.800 0.167 0.000 1.068 82 F CA -0.348 57.693 58.000 0.069 0.000 1.007 82 F CB 2.179 41.201 39.000 0.038 0.000 1.251 82 F HN 0.582 nan 8.300 nan 0.000 0.492 83 T N -1.938 112.803 114.554 0.312 0.000 2.887 83 T HA 0.455 4.827 4.350 0.037 0.000 0.292 83 T C -0.317 174.402 174.700 0.033 0.000 1.087 83 T CA -0.698 61.478 62.100 0.127 0.000 1.009 83 T CB 1.945 70.848 68.868 0.058 0.000 1.203 83 T HN 0.602 nan 8.240 nan 0.000 0.518 84 N N -1.223 117.391 118.700 -0.143 0.000 2.075 84 N HA 0.181 4.942 4.740 0.037 0.000 0.226 84 N C -0.774 174.658 175.510 -0.130 0.000 1.343 84 N CA -0.174 52.728 53.050 -0.245 0.000 0.881 84 N CB 0.484 38.586 38.487 -0.642 0.000 1.100 84 N HN 0.460 nan 8.380 nan 0.000 0.495 85 V N 2.000 121.877 119.914 -0.061 0.000 2.459 85 V HA 0.275 4.417 4.120 0.037 0.000 0.295 85 V C 0.263 176.427 176.094 0.117 0.000 1.029 85 V CA -0.815 61.536 62.300 0.084 0.000 0.874 85 V CB 1.504 33.382 31.823 0.092 0.000 0.985 85 V HN 0.168 nan 8.190 nan 0.000 0.438 86 Y N 4.518 124.836 120.300 0.029 0.000 2.220 86 Y HA -0.037 4.535 4.550 0.037 0.000 0.291 86 Y C 1.438 177.347 175.900 0.015 0.000 1.129 86 Y CA 1.644 59.757 58.100 0.023 0.000 1.161 86 Y CB 0.567 39.046 38.460 0.032 0.000 0.997 86 Y HN 0.791 nan 8.280 nan 0.000 0.522 87 N N 0.127 118.893 118.700 0.110 0.000 2.723 87 N HA 0.226 4.988 4.740 0.037 0.000 0.290 87 N C -3.342 172.185 175.510 0.028 0.000 1.882 87 N CA -1.695 51.370 53.050 0.026 0.000 0.851 87 N CB 0.001 38.554 38.487 0.110 0.000 1.234 87 N HN 0.069 nan 8.380 nan 0.000 0.491 88 P HA 0.252 nan 4.420 nan 0.000 0.271 88 P C -0.468 176.832 177.300 -0.000 0.000 1.216 88 P CA -0.091 63.014 63.100 0.008 0.000 0.776 88 P CB 1.066 32.757 31.700 -0.016 0.000 0.881 89 R N 1.480 121.985 120.500 0.008 0.000 2.538 89 R HA 0.414 4.776 4.340 0.037 0.000 0.292 89 R C 0.900 177.201 176.300 0.002 0.000 1.008 89 R CA -0.731 55.371 56.100 0.002 0.000 0.896 89 R CB 1.913 32.218 30.300 0.007 0.000 1.187 89 R HN 0.493 nan 8.270 nan 0.000 0.440 90 A N 2.159 124.976 122.820 -0.004 0.000 1.940 90 A HA -0.153 4.189 4.320 0.037 0.000 0.219 90 A C 1.602 179.185 177.584 -0.001 0.000 1.176 90 A CA 2.208 54.242 52.037 -0.005 0.000 0.631 90 A CB -0.157 18.837 19.000 -0.009 0.000 0.814 90 A HN 0.710 nan 8.150 nan 0.000 0.446 91 A N -1.216 121.604 122.820 -0.000 0.000 2.238 91 A HA 0.444 4.786 4.320 0.037 0.000 0.208 91 A C 0.636 178.222 177.584 0.003 0.000 1.177 91 A CA 0.175 52.212 52.037 0.001 0.000 0.804 91 A CB -0.290 18.710 19.000 -0.000 0.000 0.823 91 A HN 0.406 nan 8.150 nan 0.000 0.482 92 I N 0.756 121.329 120.570 0.006 0.000 2.464 92 I HA 0.151 4.343 4.170 0.037 0.000 0.277 92 I C -0.089 176.036 176.117 0.012 0.000 1.040 92 I CA -0.422 60.884 61.300 0.009 0.000 1.153 92 I CB 1.242 39.250 38.000 0.013 0.000 1.274 92 I HN 0.177 nan 8.210 nan 0.000 0.469 93 E N 6.607 126.811 120.200 0.006 0.000 2.415 93 E HA 0.102 4.474 4.350 0.037 0.000 0.263 93 E C -0.018 176.585 176.600 0.004 0.000 0.995 93 E CA 0.230 56.634 56.400 0.006 0.000 0.915 93 E CB 0.718 30.415 29.700 -0.004 0.000 0.951 93 E HN 0.527 nan 8.360 nan 0.000 0.449 94 R N 3.828 124.342 120.500 0.024 0.000 2.662 94 R HA 0.128 4.490 4.340 0.037 0.000 0.396 94 R C 1.162 177.435 176.300 -0.046 0.000 1.096 94 R CA -0.161 55.955 56.100 0.026 0.000 1.081 94 R CB 0.446 30.798 30.300 0.087 0.000 1.382 94 R HN 0.427 nan 8.270 nan 0.000 0.580 95 K N 0.299 120.599 120.400 -0.168 0.000 2.209 95 K HA -0.101 4.241 4.320 0.037 0.000 0.204 95 K C 1.784 177.987 176.600 -0.660 0.000 1.048 95 K CA 1.748 57.687 56.287 -0.579 0.000 0.940 95 K CB 0.110 32.411 32.500 -0.331 0.000 0.729 95 K HN 0.097 nan 8.250 nan 0.000 0.451 96 S N 0.403 115.924 115.700 -0.298 0.000 2.603 96 S HA 0.006 4.498 4.470 0.037 0.000 0.220 96 S C 0.991 175.520 174.600 -0.117 0.000 0.967 96 S CA 0.278 58.360 58.200 -0.196 0.000 0.920 96 S CB 0.106 63.243 63.200 -0.105 0.000 0.773 96 S HN 0.231 nan 8.310 nan 0.000 0.529 97 E N 0.502 120.656 120.200 -0.077 0.000 2.569 97 E HA 0.202 4.574 4.350 0.037 0.000 0.205 97 E C -0.944 175.758 176.600 0.170 0.000 1.006 97 E CA -0.550 55.874 56.400 0.040 0.000 0.985 97 E CB 0.261 29.997 29.700 0.059 0.000 1.060 97 E HN 0.451 nan 8.360 nan 0.000 0.460 98 Y N 1.673 121.991 120.300 0.029 0.000 2.597 98 Y HA 0.072 4.643 4.550 0.035 0.000 0.336 98 Y C 0.957 176.886 175.900 0.048 0.000 1.216 98 Y CA -0.164 57.958 58.100 0.037 0.000 1.463 98 Y CB 0.223 38.703 38.460 0.033 0.000 1.303 98 Y HN -0.096 nan 8.280 nan 0.000 0.576 99 R N 1.922 122.544 120.500 0.202 0.000 2.604 99 R HA 0.285 4.647 4.340 0.037 0.000 0.287 99 R C -0.958 175.419 176.300 0.129 0.000 0.970 99 R CA -1.132 55.050 56.100 0.137 0.000 0.946 99 R CB 1.191 31.551 30.300 0.101 0.000 1.127 99 R HN 0.527 nan 8.270 nan 0.000 0.473 100 D N 1.322 121.811 120.400 0.148 0.000 2.382 100 D HA 0.110 4.772 4.640 0.037 0.000 0.245 100 D C -0.341 176.044 176.300 0.143 0.000 1.120 100 D CA 0.558 54.672 54.000 0.191 0.000 0.890 100 D CB 1.210 42.164 40.800 0.257 0.000 1.201 100 D HN 0.299 nan 8.370 nan 0.000 0.433 101 T N 2.369 116.989 114.554 0.111 0.000 2.833 101 T HA 0.474 4.846 4.350 0.037 0.000 0.297 101 T C 0.300 175.076 174.700 0.126 0.000 1.015 101 T CA -0.506 61.659 62.100 0.109 0.000 0.963 101 T CB 0.421 69.355 68.868 0.109 0.000 0.955 101 T HN 0.146 nan 8.240 nan 0.000 0.449 102 I N 3.357 124.019 120.570 0.153 0.000 2.362 102 I HA 0.454 4.646 4.170 0.037 0.000 0.289 102 I C -0.475 175.703 176.117 0.101 0.000 0.994 102 I CA -1.046 60.347 61.300 0.156 0.000 1.158 102 I CB 1.715 39.789 38.000 0.123 0.000 1.315 102 I HN 0.256 nan 8.210 nan 0.000 0.451 103 V N 6.811 126.775 119.914 0.083 0.000 2.378 103 V HA 0.449 4.591 4.120 0.037 0.000 0.288 103 V C 0.315 176.417 176.094 0.014 0.000 1.016 103 V CA -0.845 61.492 62.300 0.060 0.000 0.840 103 V CB 1.282 33.161 31.823 0.093 0.000 0.994 103 V HN 0.633 nan 8.190 nan 0.000 0.431 104 R N 2.193 122.682 120.500 -0.020 0.000 2.541 104 R HA 0.341 4.703 4.340 0.037 0.000 0.263 104 R C 0.274 176.489 176.300 -0.142 0.000 1.112 104 R CA -0.708 55.356 56.100 -0.060 0.000 1.170 104 R CB 0.600 30.865 30.300 -0.059 0.000 1.167 104 R HN 0.824 nan 8.270 nan 0.000 0.582 105 Q N 0.105 119.800 119.800 -0.176 0.000 2.283 105 Q HA 0.081 4.443 4.340 0.037 0.000 0.301 105 Q C 0.539 176.166 176.000 -0.621 0.000 1.063 105 Q CA 1.421 57.066 55.803 -0.264 0.000 0.952 105 Q CB 0.166 28.794 28.738 -0.184 0.000 1.166 105 Q HN 0.816 nan 8.270 nan 0.000 0.381 106 G N 2.126 110.608 108.800 -0.530 0.000 2.205 106 G HA2 -0.331 3.651 3.960 0.037 0.000 0.261 106 G HA3 -0.331 3.651 3.960 0.037 0.000 0.261 106 G C 0.228 174.905 174.900 -0.371 0.000 0.980 106 G CA 0.076 44.731 45.100 -0.741 0.000 0.632 106 G HN 1.056 nan 8.290 nan 0.000 0.533 107 A N -0.161 122.499 122.820 -0.266 0.000 2.425 107 A HA 0.638 4.979 4.320 0.037 0.000 0.242 107 A C 0.572 178.132 177.584 -0.040 0.000 1.077 107 A CA 1.410 53.384 52.037 -0.105 0.000 0.781 107 A CB 0.427 19.383 19.000 -0.072 0.000 1.020 107 A HN 0.795 nan 8.150 nan 0.000 0.494 108 T N 2.186 116.690 114.554 -0.084 0.000 2.792 108 T HA 0.529 4.901 4.350 0.037 0.000 0.280 108 T C -0.531 173.998 174.700 -0.285 0.000 0.990 108 T CA -0.142 61.840 62.100 -0.196 0.000 0.960 108 T CB 0.519 69.076 68.868 -0.517 0.000 0.939 108 T HN 0.434 nan 8.240 nan 0.000 0.439 109 L N 3.253 124.399 121.223 -0.129 0.000 2.295 109 L HA 0.537 4.899 4.340 0.037 0.000 0.281 109 L C 1.175 177.968 176.870 -0.128 0.000 1.018 109 L CA -0.972 53.780 54.840 -0.147 0.000 0.841 109 L CB 0.992 42.977 42.059 -0.125 0.000 1.218 109 L HN 0.720 nan 8.230 nan 0.000 0.424 110 G N 2.045 110.732 108.800 -0.188 0.000 2.636 110 G HA2 0.380 4.362 3.960 0.037 0.000 0.246 110 G HA3 0.380 4.362 3.960 0.037 0.000 0.246 110 G C 0.409 175.287 174.900 -0.037 0.000 1.216 110 G CA -0.230 44.810 45.100 -0.100 0.000 0.854 110 G HN 0.803 nan 8.290 nan 0.000 0.572 111 A N 0.913 123.740 122.820 0.013 0.000 2.600 111 A HA 0.162 4.504 4.320 0.037 0.000 0.244 111 A C 1.398 178.967 177.584 -0.026 0.000 1.016 111 A CA 1.046 53.085 52.037 0.004 0.000 0.778 111 A CB -0.418 18.597 19.000 0.025 0.000 0.920 111 A HN 1.584 nan 8.150 nan 0.000 0.513 112 N N -0.927 117.744 118.700 -0.049 0.000 2.741 112 N HA -0.201 4.561 4.740 0.037 0.000 0.251 112 N C 0.224 175.695 175.510 -0.064 0.000 1.112 112 N CA 1.235 54.253 53.050 -0.053 0.000 0.750 112 N CB -2.224 36.245 38.487 -0.031 0.000 1.119 112 N HN 1.362 nan 8.380 nan 0.000 0.561 113 C N -1.813 117.434 119.300 -0.087 0.000 2.563 113 C HA 0.791 5.273 4.460 0.037 0.000 0.358 113 C C 0.811 175.724 174.990 -0.129 0.000 1.336 113 C CA -0.353 58.609 59.018 -0.094 0.000 2.454 113 C CB 0.888 28.569 27.740 -0.098 0.000 2.448 113 C HN 0.454 nan 8.230 nan 0.000 0.670 114 T N 1.258 115.747 114.554 -0.108 0.000 2.916 114 T HA 0.552 4.924 4.350 0.037 0.000 0.298 114 T C -0.857 173.792 174.700 -0.085 0.000 1.031 114 T CA -0.357 61.678 62.100 -0.109 0.000 0.993 114 T CB 1.529 70.360 68.868 -0.062 0.000 1.045 114 T HN 0.721 nan 8.240 nan 0.000 0.454 115 V N 3.274 123.138 119.914 -0.083 0.000 2.334 115 V HA 0.323 4.465 4.120 0.037 0.000 0.281 115 V C 0.245 176.376 176.094 0.062 0.000 1.016 115 V CA -0.871 61.431 62.300 0.003 0.000 0.832 115 V CB 1.446 33.290 31.823 0.034 0.000 0.999 115 V HN 0.769 nan 8.190 nan 0.000 0.439 116 V N 4.926 124.877 119.914 0.062 0.000 2.529 116 V HA 0.033 4.175 4.120 0.037 0.000 0.292 116 V C 0.959 177.143 176.094 0.149 0.000 1.028 116 V CA -0.433 61.921 62.300 0.090 0.000 1.074 116 V CB 0.586 32.454 31.823 0.076 0.000 0.958 116 V HN 1.154 nan 8.190 nan 0.000 0.481 117 C N 3.866 123.264 119.300 0.163 0.000 2.665 117 C HA 0.580 5.061 4.460 0.037 0.000 0.416 117 C C 1.631 176.721 174.990 0.167 0.000 1.305 117 C CA 0.177 59.289 59.018 0.158 0.000 1.903 117 C CB -0.683 27.131 27.740 0.124 0.000 2.704 117 C HN 1.595 nan 8.230 nan 0.000 0.629 118 G N 1.418 110.291 108.800 0.122 0.000 2.284 118 G HA2 0.166 4.148 3.960 0.037 0.000 0.216 118 G HA3 0.166 4.148 3.960 0.037 0.000 0.216 118 G C 0.337 175.288 174.900 0.085 0.000 1.009 118 G CA 0.168 45.319 45.100 0.086 0.000 0.625 118 G HN 2.068 nan 8.290 nan 0.000 0.501 119 A N 0.622 123.504 122.820 0.103 0.000 2.425 119 A HA 0.646 4.988 4.320 0.037 0.000 0.249 119 A C 0.505 178.145 177.584 0.094 0.000 1.084 119 A CA 1.308 53.401 52.037 0.093 0.000 0.781 119 A CB 0.372 19.430 19.000 0.096 0.000 1.019 119 A HN 0.745 nan 8.150 nan 0.000 0.490 120 T N 3.440 118.041 114.554 0.079 0.000 2.794 120 T HA 0.482 4.853 4.350 0.037 0.000 0.280 120 T C -0.155 174.586 174.700 0.069 0.000 0.987 120 T CA -0.172 61.973 62.100 0.075 0.000 0.993 120 T CB 0.507 69.412 68.868 0.061 0.000 0.939 120 T HN 0.383 nan 8.240 nan 0.000 0.449 121 I N 3.265 123.876 120.570 0.067 0.000 2.339 121 I HA 0.367 4.559 4.170 0.037 0.000 0.290 121 I C 1.174 177.307 176.117 0.026 0.000 0.994 121 I CA -0.629 60.703 61.300 0.053 0.000 1.191 121 I CB 0.668 38.702 38.000 0.057 0.000 1.343 121 I HN 0.686 nan 8.210 nan 0.000 0.458 122 G N 6.133 114.949 108.800 0.026 0.000 2.634 122 G HA2 0.254 4.236 3.960 0.037 0.000 0.255 122 G HA3 0.254 4.236 3.960 0.037 0.000 0.255 122 G C 0.154 175.000 174.900 -0.092 0.000 1.205 122 G CA -0.696 44.400 45.100 -0.006 0.000 0.884 122 G HN 0.588 nan 8.290 nan 0.000 0.549 123 R N -0.300 120.106 120.500 -0.156 0.000 2.502 123 R HA 0.051 4.413 4.340 0.037 0.000 0.292 123 R C -0.351 175.715 176.300 -0.391 0.000 0.998 123 R CA 0.351 56.277 56.100 -0.289 0.000 1.056 123 R CB -0.142 30.049 30.300 -0.183 0.000 0.939 123 R HN 0.663 nan 8.270 nan 0.000 0.411 124 Y N -1.643 118.521 120.300 -0.226 0.000 4.604 124 Y HA -0.347 4.224 4.550 0.035 0.000 0.230 124 Y C 0.811 176.692 175.900 -0.032 0.000 1.066 124 Y CA 0.493 58.510 58.100 -0.138 0.000 1.990 124 Y CB -2.211 36.176 38.460 -0.122 0.000 1.619 124 Y HN 0.817 nan 8.280 nan 0.000 0.649 125 A N -0.002 122.838 122.820 0.034 0.000 2.387 125 A HA 0.508 4.850 4.320 0.037 0.000 0.251 125 A C -0.408 177.305 177.584 0.215 0.000 1.113 125 A CA 0.559 52.684 52.037 0.147 0.000 0.794 125 A CB 0.295 19.348 19.000 0.087 0.000 1.069 125 A HN 0.531 nan 8.150 nan 0.000 0.506 126 F N 0.255 120.249 119.950 0.073 0.000 2.671 126 F HA 0.458 5.005 4.527 0.034 0.000 0.332 126 F C -0.849 174.968 175.800 0.028 0.000 1.189 126 F CA -0.584 57.448 58.000 0.054 0.000 0.988 126 F CB 1.693 40.730 39.000 0.061 0.000 1.258 126 F HN 0.301 nan 8.300 nan 0.000 0.471 127 V N 5.926 125.816 119.914 -0.039 0.000 2.348 127 V HA 0.429 4.571 4.120 0.037 0.000 0.270 127 V C 0.914 177.030 176.094 0.036 0.000 1.037 127 V CA -0.457 61.853 62.300 0.017 0.000 0.872 127 V CB 0.795 32.587 31.823 -0.052 0.000 1.002 127 V HN 0.891 nan 8.190 nan 0.000 0.464 128 G N 3.868 112.785 108.800 0.195 0.000 2.647 128 G HA2 0.362 4.344 3.960 0.037 0.000 0.234 128 G HA3 0.362 4.344 3.960 0.037 0.000 0.234 128 G C 0.537 175.489 174.900 0.086 0.000 1.252 128 G CA 0.147 45.374 45.100 0.211 0.000 0.846 128 G HN 1.195 nan 8.290 nan 0.000 0.589 129 A N 0.176 123.052 122.820 0.092 0.000 2.565 129 A HA 0.495 4.836 4.320 0.037 0.000 0.237 129 A C 1.817 179.412 177.584 0.018 0.000 1.053 129 A CA 1.316 53.376 52.037 0.039 0.000 0.755 129 A CB -0.444 18.584 19.000 0.046 0.000 0.980 129 A HN 2.686 nan 8.150 nan 0.000 0.506 130 G N 0.759 109.555 108.800 -0.006 0.000 2.189 130 G HA2 0.083 4.065 3.960 0.037 0.000 0.267 130 G HA3 0.083 4.065 3.960 0.037 0.000 0.267 130 G C 0.702 175.594 174.900 -0.014 0.000 0.975 130 G CA 0.849 45.941 45.100 -0.013 0.000 0.644 130 G HN 2.244 nan 8.290 nan 0.000 0.537 131 A N -0.893 121.921 122.820 -0.010 0.000 2.386 131 A HA 0.644 4.986 4.320 0.037 0.000 0.246 131 A C 0.379 177.950 177.584 -0.022 0.000 1.089 131 A CA 0.627 52.658 52.037 -0.009 0.000 0.790 131 A CB 0.989 19.990 19.000 0.002 0.000 1.042 131 A HN 1.164 nan 8.150 nan 0.000 0.497 132 V N 2.269 122.173 119.914 -0.016 0.000 2.349 132 V HA 0.265 4.407 4.120 0.037 0.000 0.284 132 V C -0.357 175.733 176.094 -0.006 0.000 1.014 132 V CA -0.465 61.823 62.300 -0.019 0.000 0.826 132 V CB 1.247 33.058 31.823 -0.020 0.000 1.009 132 V HN 0.608 nan 8.190 nan 0.000 0.431 133 V N 5.817 125.729 119.914 -0.003 0.000 2.432 133 V HA 0.313 4.455 4.120 0.037 0.000 0.271 133 V C 0.766 176.880 176.094 0.034 0.000 1.046 133 V CA -0.221 62.088 62.300 0.016 0.000 0.945 133 V CB 1.389 33.222 31.823 0.018 0.000 0.992 133 V HN 1.045 nan 8.190 nan 0.000 0.471 134 N N 4.073 122.799 118.700 0.043 0.000 2.299 134 N HA 0.165 4.927 4.740 0.037 0.000 0.246 134 N C -0.343 175.216 175.510 0.082 0.000 1.254 134 N CA -0.560 52.532 53.050 0.071 0.000 0.879 134 N CB 0.700 39.223 38.487 0.060 0.000 1.214 134 N HN 0.803 nan 8.380 nan 0.000 0.510 135 K N -1.245 119.194 120.400 0.066 0.000 2.555 135 K HA 0.389 4.731 4.320 0.037 0.000 0.279 135 K C -1.622 175.013 176.600 0.059 0.000 0.986 135 K CA -0.746 55.579 56.287 0.063 0.000 0.880 135 K CB 0.748 33.279 32.500 0.051 0.000 1.474 135 K HN -0.337 nan 8.250 nan 0.000 0.433 136 D N 0.905 121.341 120.400 0.059 0.000 2.449 136 D HA 0.116 4.778 4.640 0.037 0.000 0.236 136 D C -0.543 175.793 176.300 0.060 0.000 1.149 136 D CA 0.051 54.089 54.000 0.062 0.000 0.878 136 D CB 0.971 41.808 40.800 0.062 0.000 1.198 136 D HN 0.287 nan 8.370 nan 0.000 0.446 137 V N 4.301 124.254 119.914 0.065 0.000 2.357 137 V HA 0.264 4.406 4.120 0.037 0.000 0.284 137 V C -2.052 174.100 176.094 0.097 0.000 1.018 137 V CA -1.640 60.701 62.300 0.068 0.000 0.841 137 V CB 1.647 33.506 31.823 0.059 0.000 0.991 137 V HN 0.412 nan 8.190 nan 0.000 0.437 138 P HA 0.093 nan 4.420 nan 0.000 0.270 138 P C -0.494 176.951 177.300 0.241 0.000 1.223 138 P CA -0.298 62.933 63.100 0.218 0.000 0.785 138 P CB 0.390 32.298 31.700 0.346 0.000 0.923 139 D N 1.860 122.385 120.400 0.208 0.000 2.583 139 D HA -0.060 4.602 4.640 0.037 0.000 0.232 139 D C 0.646 177.149 176.300 0.338 0.000 1.128 139 D CA 0.777 54.822 54.000 0.075 0.000 0.859 139 D CB -0.425 40.409 40.800 0.057 0.000 1.169 139 D HN 0.408 nan 8.370 nan 0.000 0.481 140 F N -1.779 118.407 119.950 0.395 0.000 2.748 140 F HA -0.306 4.241 4.527 0.033 0.000 0.370 140 F C 0.996 177.111 175.800 0.525 0.000 0.620 140 F CA 0.542 58.813 58.000 0.453 0.000 1.233 140 F CB -1.780 37.449 39.000 0.382 0.000 1.708 140 F HN 0.413 nan 8.300 nan 0.000 0.298 141 A N 0.933 124.041 122.820 0.480 0.000 2.388 141 A HA 0.560 4.902 4.320 0.037 0.000 0.257 141 A C -0.293 177.363 177.584 0.120 0.000 1.095 141 A CA -0.241 51.883 52.037 0.146 0.000 0.791 141 A CB 0.659 19.646 19.000 -0.021 0.000 1.029 141 A HN 0.406 nan 8.150 nan 0.000 0.489 142 L N 4.481 125.707 121.223 0.005 0.000 2.262 142 L HA 0.587 4.949 4.340 0.037 0.000 0.288 142 L C -0.211 176.652 176.870 -0.013 0.000 1.035 142 L CA -0.238 54.632 54.840 0.050 0.000 0.820 142 L CB 1.110 43.155 42.059 -0.024 0.000 1.204 142 L HN 0.682 nan 8.230 nan 0.000 0.424 143 V N 4.689 124.633 119.914 0.051 0.000 2.555 143 V HA 0.956 5.097 4.120 0.037 0.000 0.302 143 V C -0.507 175.612 176.094 0.041 0.000 1.038 143 V CA -0.368 61.941 62.300 0.016 0.000 0.887 143 V CB 1.554 33.383 31.823 0.010 0.000 0.991 143 V HN 0.785 nan 8.190 nan 0.000 0.434 144 V N 0.567 120.490 119.914 0.014 0.000 3.114 144 V HA 1.128 5.270 4.120 0.037 0.000 0.308 144 V C 0.192 176.290 176.094 0.005 0.000 1.168 144 V CA -0.043 62.269 62.300 0.021 0.000 1.015 144 V CB 1.054 32.888 31.823 0.018 0.000 1.050 144 V HN 2.713 nan 8.190 nan 0.000 0.433 145 G N 0.526 109.330 108.800 0.005 0.000 2.497 145 G HA2 0.278 4.260 3.960 0.037 0.000 0.686 145 G HA3 0.278 4.260 3.960 0.037 0.000 0.686 145 G C -1.239 173.659 174.900 -0.003 0.000 1.288 145 G CA -0.285 44.814 45.100 -0.001 0.000 0.899 145 G HN 1.793 nan 8.290 nan 0.000 0.608 146 V N 3.216 123.127 119.914 -0.006 0.000 2.304 146 V HA 0.558 4.700 4.120 0.037 0.000 0.278 146 V C -0.944 175.146 176.094 -0.007 0.000 1.018 146 V CA -0.684 61.611 62.300 -0.008 0.000 0.814 146 V CB 0.915 32.732 31.823 -0.011 0.000 1.021 146 V HN 0.892 nan 8.190 nan 0.000 0.440 147 P HA 0.526 nan 4.420 nan 0.000 0.276 147 P C -0.326 176.974 177.300 -0.001 0.000 1.261 147 P CA -0.395 62.704 63.100 -0.002 0.000 0.800 147 P CB 1.156 32.858 31.700 0.004 0.000 1.066 148 A N 2.035 124.856 122.820 0.002 0.000 2.440 148 A HA 0.393 4.735 4.320 0.037 0.000 0.251 148 A C 0.383 177.966 177.584 -0.003 0.000 1.089 148 A CA -0.213 51.825 52.037 0.001 0.000 0.779 148 A CB -0.065 18.938 19.000 0.006 0.000 1.022 148 A HN 0.430 nan 8.150 nan 0.000 0.492 149 R N 1.206 121.699 120.500 -0.012 0.000 2.807 149 R HA 0.334 4.696 4.340 0.037 0.000 0.276 149 R C -0.681 175.590 176.300 -0.049 0.000 0.979 149 R CA -0.684 55.400 56.100 -0.026 0.000 0.928 149 R CB 1.646 31.931 30.300 -0.025 0.000 1.191 149 R HN 0.935 nan 8.270 nan 0.000 0.471 150 Q N 2.172 121.923 119.800 -0.082 0.000 2.288 150 Q HA 0.208 4.570 4.340 0.037 0.000 0.258 150 Q C 0.749 176.652 176.000 -0.161 0.000 0.957 150 Q CA 0.043 55.756 55.803 -0.150 0.000 0.919 150 Q CB 0.615 29.213 28.738 -0.234 0.000 1.185 150 Q HN 0.736 nan 8.270 nan 0.000 0.408 151 I N 0.275 120.746 120.570 -0.165 0.000 4.227 151 I HA 0.582 4.774 4.170 0.037 0.000 0.334 151 I C 0.531 176.536 176.117 -0.187 0.000 1.341 151 I CA -0.166 61.048 61.300 -0.142 0.000 1.123 151 I CB 0.996 38.945 38.000 -0.086 0.000 1.097 151 I HN 0.559 nan 8.210 nan 0.000 0.399 152 G N 0.141 108.766 108.800 -0.293 0.000 2.490 152 G HA2 0.423 4.405 3.960 0.037 0.000 0.308 152 G HA3 0.423 4.405 3.960 0.037 0.000 0.308 152 G C -2.589 172.039 174.900 -0.453 0.000 1.286 152 G CA -0.788 44.135 45.100 -0.295 0.000 0.825 152 G HN 0.171 nan 8.290 nan 0.000 0.479 153 W N -0.656 120.645 121.300 0.002 0.000 2.883 153 W HA 0.730 5.404 4.660 0.024 0.000 0.335 153 W C -0.346 176.163 176.519 -0.018 0.000 1.083 153 W CA -0.835 56.524 57.345 0.024 0.000 1.233 153 W CB 2.576 32.021 29.460 -0.025 0.000 1.412 153 W HN 0.434 nan 8.180 nan 0.000 0.490 154 M N 3.026 122.814 119.600 0.313 0.000 2.227 154 M HA 0.374 4.876 4.480 0.037 0.000 0.335 154 M C 0.281 176.699 176.300 0.197 0.000 1.053 154 M CA -0.982 54.423 55.300 0.174 0.000 0.973 154 M CB 1.283 34.004 32.600 0.202 0.000 1.623 154 M HN 0.388 nan 8.290 nan 0.000 0.434 155 S N 4.290 120.000 115.700 0.016 0.000 2.596 155 S HA 0.294 4.786 4.470 0.037 0.000 0.260 155 S C 1.065 175.812 174.600 0.244 0.000 1.336 155 S CA -0.316 57.855 58.200 -0.049 0.000 0.993 155 S CB 0.654 63.834 63.200 -0.035 0.000 0.923 155 S HN 0.800 nan 8.310 nan 0.000 0.567 156 R N 0.069 120.729 120.500 0.266 0.000 2.103 156 R HA -0.210 4.152 4.340 0.037 0.000 0.242 156 R C 2.265 178.682 176.300 0.195 0.000 1.142 156 R CA 2.126 58.286 56.100 0.100 0.000 0.960 156 R CB -1.053 29.124 30.300 -0.206 0.000 0.858 156 R HN 0.924 nan 8.270 nan 0.000 0.439 157 H N -0.328 118.795 119.070 0.090 0.000 2.426 157 H HA -0.108 4.469 4.556 0.036 0.000 0.298 157 H C 0.882 176.227 175.328 0.027 0.000 1.107 157 H CA 1.871 57.941 56.048 0.035 0.000 1.298 157 H CB -0.146 29.613 29.762 -0.005 0.000 1.377 157 H HN 0.478 nan 8.280 nan 0.000 0.519 158 G N -0.357 108.501 108.800 0.098 0.000 2.226 158 G HA2 -0.222 3.760 3.960 0.037 0.000 0.176 158 G HA3 -0.222 3.760 3.960 0.037 0.000 0.176 158 G C -0.250 174.629 174.900 -0.034 0.000 1.042 158 G CA 0.135 45.248 45.100 0.022 0.000 0.732 158 G HN 0.663 nan 8.290 nan 0.000 0.494 159 E N -0.249 119.995 120.200 0.073 0.000 2.317 159 E HA 0.479 4.851 4.350 0.037 0.000 0.270 159 E C 0.107 176.713 176.600 0.010 0.000 0.885 159 E CA -0.793 55.636 56.400 0.047 0.000 0.760 159 E CB 1.177 31.000 29.700 0.205 0.000 1.227 159 E HN 0.275 nan 8.360 nan 0.000 0.434 160 Q N 2.121 121.904 119.800 -0.028 0.000 2.364 160 Q HA 0.162 4.524 4.340 0.037 0.000 0.267 160 Q C -0.327 175.666 176.000 -0.010 0.000 0.999 160 Q CA 0.207 55.999 55.803 -0.018 0.000 0.886 160 Q CB 0.776 29.497 28.738 -0.029 0.000 1.243 160 Q HN 0.445 nan 8.270 nan 0.000 0.415 161 L N 1.670 122.883 121.223 -0.015 0.000 2.395 161 L HA 0.108 4.470 4.340 0.037 0.000 0.269 161 L C 0.447 177.322 176.870 0.008 0.000 1.133 161 L CA -0.394 54.413 54.840 -0.055 0.000 0.812 161 L CB 0.564 42.515 42.059 -0.180 0.000 1.125 161 L HN 0.550 nan 8.230 nan 0.000 0.452 162 D N 3.444 123.838 120.400 -0.010 0.000 2.608 162 D HA 0.303 4.965 4.640 0.037 0.000 0.224 162 D C -1.181 175.134 176.300 0.024 0.000 1.123 162 D CA -0.013 53.994 54.000 0.011 0.000 1.030 162 D CB -0.028 40.768 40.800 -0.007 0.000 1.093 162 D HN 0.112 nan 8.370 nan 0.000 0.497 163 L N 4.005 125.274 121.223 0.078 0.000 2.470 163 L HA 0.491 4.852 4.340 0.037 0.000 0.268 163 L C -2.425 174.582 176.870 0.229 0.000 0.964 163 L CA -1.686 53.212 54.840 0.098 0.000 0.839 163 L CB 2.146 44.213 42.059 0.014 0.000 1.276 163 L HN 0.016 nan 8.230 nan 0.000 0.403 164 P HA 0.139 nan 4.420 nan 0.000 0.272 164 P C 0.854 178.390 177.300 0.393 0.000 1.230 164 P CA -0.271 62.950 63.100 0.202 0.000 0.788 164 P CB 1.038 32.812 31.700 0.125 0.000 0.949 165 L N -0.675 120.707 121.223 0.264 0.000 2.083 165 L HA -0.076 4.286 4.340 0.037 0.000 0.209 165 L C 1.374 178.455 176.870 0.351 0.000 1.083 165 L CA 1.367 56.370 54.840 0.273 0.000 0.752 165 L CB -0.418 41.635 42.059 -0.010 0.000 0.899 165 L HN 0.330 nan 8.230 nan 0.000 0.433 166 R N -0.661 119.969 120.500 0.217 0.000 2.832 166 R HA 0.643 5.005 4.340 0.037 0.000 0.271 166 R C 0.215 176.593 176.300 0.130 0.000 0.996 166 R CA 0.087 56.287 56.100 0.166 0.000 0.977 166 R CB 1.046 31.407 30.300 0.101 0.000 1.168 166 R HN 0.177 nan 8.270 nan 0.000 0.482 167 G N 1.482 110.343 108.800 0.102 0.000 2.527 167 G HA2 -0.243 3.739 3.960 0.037 0.000 0.227 167 G HA3 -0.243 3.739 3.960 0.037 0.000 0.227 167 G C -1.000 173.929 174.900 0.049 0.000 1.291 167 G CA -0.635 44.504 45.100 0.066 0.000 0.904 167 G HN 0.521 nan 8.290 nan 0.000 0.577 168 N N 1.262 119.979 118.700 0.029 0.000 2.342 168 N HA 0.774 5.536 4.740 0.037 0.000 0.293 168 N C 0.146 175.656 175.510 0.001 0.000 1.026 168 N CA 0.510 53.564 53.050 0.008 0.000 0.857 168 N CB 1.728 40.218 38.487 0.005 0.000 1.256 168 N HN 1.634 nan 8.380 nan 0.000 0.484 169 A N 1.277 124.085 122.820 -0.020 0.000 2.511 169 A HA 0.645 4.987 4.320 0.037 0.000 0.293 169 A C -1.537 176.020 177.584 -0.046 0.000 1.098 169 A CA -0.667 51.357 52.037 -0.023 0.000 0.643 169 A CB 1.628 20.623 19.000 -0.008 0.000 1.302 169 A HN 0.553 nan 8.150 nan 0.000 0.446 170 E N -1.023 119.154 120.200 -0.038 0.000 2.367 170 E HA 0.708 5.080 4.350 0.037 0.000 0.273 170 E C -0.666 175.916 176.600 -0.030 0.000 0.903 170 E CA -0.679 55.696 56.400 -0.042 0.000 0.764 170 E CB 2.515 32.194 29.700 -0.035 0.000 1.252 170 E HN 1.298 nan 8.360 nan 0.000 0.446 171 A N 0.990 123.801 122.820 -0.015 0.000 2.609 171 A HA 0.763 5.105 4.320 0.037 0.000 0.291 171 A C -1.154 176.460 177.584 0.049 0.000 1.096 171 A CA -0.607 51.428 52.037 -0.004 0.000 0.684 171 A CB 2.155 21.132 19.000 -0.038 0.000 1.282 171 A HN 0.393 nan 8.150 nan 0.000 0.412 172 T N 0.486 115.060 114.554 0.033 0.000 2.861 172 T HA 0.442 4.814 4.350 0.037 0.000 0.287 172 T C -0.392 174.337 174.700 0.047 0.000 1.003 172 T CA -0.232 61.904 62.100 0.060 0.000 0.977 172 T CB 1.124 69.994 68.868 0.003 0.000 0.996 172 T HN 1.185 nan 8.240 nan 0.000 0.448 173 C N 6.628 125.996 119.300 0.113 0.000 2.629 173 C HA 0.351 4.833 4.460 0.037 0.000 0.410 173 C C -0.755 174.215 174.990 -0.033 0.000 1.339 173 C CA -1.757 57.295 59.018 0.057 0.000 1.810 173 C CB 0.027 27.871 27.740 0.173 0.000 2.549 173 C HN 0.663 nan 8.230 nan 0.000 0.589 174 P HA -0.071 nan 4.420 nan 0.000 0.229 174 P C 1.043 178.146 177.300 -0.328 0.000 1.160 174 P CA 1.500 64.451 63.100 -0.248 0.000 0.777 174 P CB -0.132 31.369 31.700 -0.331 0.000 0.814 175 H N -0.065 118.897 119.070 -0.181 0.000 2.448 175 H HA 0.049 4.626 4.556 0.036 0.000 0.292 175 H C 1.612 176.867 175.328 -0.123 0.000 1.035 175 H CA 2.220 58.126 56.048 -0.235 0.000 1.349 175 H CB -0.253 29.147 29.762 -0.603 0.000 1.425 175 H HN 0.295 nan 8.280 nan 0.000 0.539 176 T N -4.581 109.989 114.554 0.027 0.000 2.958 176 T HA 0.283 4.655 4.350 0.037 0.000 0.256 176 T C 1.730 176.432 174.700 0.003 0.000 0.983 176 T CA 0.632 62.750 62.100 0.031 0.000 0.924 176 T CB 0.592 69.494 68.868 0.056 0.000 1.136 176 T HN 0.386 nan 8.240 nan 0.000 0.506 177 G N 1.795 110.590 108.800 -0.009 0.000 2.168 177 G HA2 -0.274 3.708 3.960 0.037 0.000 0.263 177 G HA3 -0.274 3.708 3.960 0.037 0.000 0.263 177 G C -0.182 174.703 174.900 -0.026 0.000 0.977 177 G CA 0.264 45.352 45.100 -0.020 0.000 0.659 177 G HN 0.697 nan 8.290 nan 0.000 0.533 178 E N 0.412 120.602 120.200 -0.016 0.000 2.465 178 E HA 0.253 4.625 4.350 0.037 0.000 0.260 178 E C 0.874 177.395 176.600 -0.133 0.000 0.980 178 E CA 0.203 56.538 56.400 -0.110 0.000 0.927 178 E CB 0.375 30.007 29.700 -0.114 0.000 0.934 178 E HN 0.406 nan 8.360 nan 0.000 0.459 179 R N 2.528 122.874 120.500 -0.256 0.000 2.368 179 R HA 0.333 4.695 4.340 0.037 0.000 0.302 179 R C -0.986 175.047 176.300 -0.445 0.000 1.002 179 R CA -0.472 55.509 56.100 -0.198 0.000 0.929 179 R CB 0.829 31.041 30.300 -0.146 0.000 1.073 179 R HN 0.452 nan 8.270 nan 0.000 0.464 180 Y N 1.934 122.114 120.300 -0.200 0.000 2.429 180 Y HA 0.483 5.054 4.550 0.034 0.000 0.342 180 Y C 0.122 175.880 175.900 -0.236 0.000 1.004 180 Y CA -0.745 57.183 58.100 -0.286 0.000 1.075 180 Y CB 1.720 39.956 38.460 -0.374 0.000 1.214 180 Y HN 0.311 nan 8.280 nan 0.000 0.455 181 I N 4.022 124.520 120.570 -0.121 0.000 2.465 181 I HA 0.303 4.495 4.170 0.037 0.000 0.291 181 I C -1.328 174.693 176.117 -0.159 0.000 1.014 181 I CA -0.906 60.325 61.300 -0.116 0.000 1.093 181 I CB 1.926 39.868 38.000 -0.097 0.000 1.267 181 I HN 0.345 nan 8.210 nan 0.000 0.431 182 L N 6.036 127.164 121.223 -0.159 0.000 2.282 182 L HA 0.563 4.925 4.340 0.037 0.000 0.288 182 L C -0.512 176.312 176.870 -0.077 0.000 1.033 182 L CA 0.412 55.146 54.840 -0.176 0.000 0.807 182 L CB 1.563 43.508 42.059 -0.189 0.000 1.209 182 L HN 0.523 nan 8.230 nan 0.000 0.423 183 T N 3.693 118.217 114.554 -0.050 0.000 2.864 183 T HA 0.270 4.642 4.350 0.037 0.000 0.299 183 T C -0.956 173.757 174.700 0.022 0.000 1.011 183 T CA -0.409 61.686 62.100 -0.010 0.000 0.975 183 T CB 0.565 69.429 68.868 -0.006 0.000 0.962 183 T HN 0.670 nan 8.240 nan 0.000 0.448 184 D N 2.854 123.275 120.400 0.034 0.000 2.720 184 D HA -0.207 4.455 4.640 0.037 0.000 0.229 184 D C 1.311 177.667 176.300 0.093 0.000 1.198 184 D CA 1.867 55.902 54.000 0.057 0.000 0.639 184 D CB -1.063 39.767 40.800 0.050 0.000 1.003 184 D HN 1.258 nan 8.370 nan 0.000 0.411 185 G N -1.896 106.975 108.800 0.118 0.000 2.159 185 G HA2 -0.284 3.698 3.960 0.037 0.000 0.256 185 G HA3 -0.284 3.698 3.960 0.037 0.000 0.256 185 G C 0.279 175.346 174.900 0.278 0.000 0.977 185 G CA 0.243 45.480 45.100 0.229 0.000 0.652 185 G HN 0.584 nan 8.290 nan 0.000 0.531 186 V N 0.438 120.419 119.914 0.112 0.000 2.409 186 V HA 0.589 4.731 4.120 0.037 0.000 0.291 186 V C 0.609 176.619 176.094 -0.140 0.000 1.020 186 V CA -0.618 61.729 62.300 0.080 0.000 0.848 186 V CB 1.559 33.438 31.823 0.093 0.000 0.990 186 V HN 0.569 nan 8.190 nan 0.000 0.430 187 C N 7.624 126.714 119.300 -0.350 0.000 2.350 187 C HA 0.878 5.360 4.460 0.037 0.000 0.348 187 C C 0.268 175.232 174.990 -0.043 0.000 1.260 187 C CA -0.541 58.180 59.018 -0.495 0.000 1.966 187 C CB 0.007 26.997 27.740 -1.250 0.000 2.380 187 C HN 1.094 nan 8.230 nan 0.000 0.535 188 R N 4.482 124.926 120.500 -0.094 0.000 2.808 188 R HA 0.722 5.084 4.340 0.037 0.000 0.272 188 R C -1.542 174.633 176.300 -0.208 0.000 0.995 188 R CA -0.975 55.141 56.100 0.026 0.000 0.917 188 R CB 0.963 31.289 30.300 0.044 0.000 1.217 188 R HN 0.542 nan 8.270 nan 0.000 0.471 189 L N 1.929 123.025 121.223 -0.212 0.000 2.416 189 L HA 0.380 4.742 4.340 0.037 0.000 0.272 189 L C 0.172 176.871 176.870 -0.285 0.000 1.161 189 L CA 0.456 55.017 54.840 -0.465 0.000 0.845 189 L CB 1.015 42.894 42.059 -0.301 0.000 1.119 189 L HN 0.919 nan 8.230 nan 0.000 0.464 190 A N 0.000 122.617 122.820 -0.338 0.000 2.254 190 A HA 0.000 4.342 4.320 0.037 0.000 0.244 190 A CA 0.000 51.920 52.037 -0.196 0.000 0.836 190 A CB 0.000 18.894 19.000 -0.177 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486