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 2hln_1_H DATA FIRST_RESID 3 DATA SEQUENCE NLPNIVILAT GGTIAXXXXX XXXXXXXXXX XXGVETLIQA VPELKTLANI DATA SEQUENCE KGEQVASIGS ENMTSDVLLT LSKRVNELLA RSDVDGVVIT HGTDTLDESP DATA SEQUENCE YFLNLTVKSD KPVVFVAAMR PATAISADGP MNLYGAVKVA ADKNSRGRGV DATA SEQUENCE LVVLNDRIGS ARFISKTNAS TLDTFKAPEE GYLGVIIGDK IYYQTRLDKV DATA SEQUENCE HTTRSVFDVT NVDKLPAVDI IYGYQDDPEY MYDASIKHGV KGIVYAGMGA DATA SEQUENCE GSVSKRGDAG IRKAESKGIV VVRSSRTGSG IVPPDAGQPG LVADSLSPAK DATA SEQUENCE SRILLMLALT KTTNPAVIQD YFHAY 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.506 175.510 -0.007 0.000 1.280 3 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 3 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 4 L N 2.916 124.134 121.223 -0.009 0.000 2.421 4 L HA 0.600 4.940 4.340 0.000 0.000 0.263 4 L C -1.807 175.054 176.870 -0.015 0.000 1.122 4 L CA -1.602 53.230 54.840 -0.013 0.000 0.804 4 L CB 0.596 42.646 42.059 -0.014 0.000 1.150 4 L HN 0.412 nan 8.230 nan 0.000 0.457 5 P HA 0.136 nan 4.420 nan 0.000 0.277 5 P C -1.343 175.944 177.300 -0.021 0.000 1.276 5 P CA -0.481 62.607 63.100 -0.019 0.000 0.788 5 P CB 0.441 32.127 31.700 -0.023 0.000 1.114 6 N N 0.689 119.377 118.700 -0.020 0.000 2.479 6 N HA 0.343 5.083 4.740 0.000 0.000 0.261 6 N C -0.923 174.572 175.510 -0.025 0.000 0.979 6 N CA -0.204 52.833 53.050 -0.021 0.000 0.930 6 N CB 0.528 39.005 38.487 -0.016 0.000 1.172 6 N HN 0.204 nan 8.380 nan 0.000 0.499 7 I N 1.927 122.480 120.570 -0.030 0.000 2.474 7 I HA 0.413 4.583 4.170 0.000 0.000 0.294 7 I C -0.030 176.066 176.117 -0.035 0.000 1.005 7 I CA -0.928 60.351 61.300 -0.036 0.000 1.113 7 I CB 1.730 39.703 38.000 -0.045 0.000 1.289 7 I HN 0.021 nan 8.210 nan 0.000 0.436 8 V N 6.693 126.583 119.914 -0.039 0.000 2.417 8 V HA 0.452 4.572 4.120 0.000 0.000 0.291 8 V C 0.251 176.315 176.094 -0.051 0.000 1.024 8 V CA -0.595 61.682 62.300 -0.039 0.000 0.861 8 V CB 2.038 33.840 31.823 -0.034 0.000 0.985 8 V HN 0.426 nan 8.190 nan 0.000 0.436 9 I N 5.876 126.418 120.570 -0.047 0.000 2.304 9 I HA 0.291 4.461 4.170 0.000 0.000 0.291 9 I C -0.830 175.253 176.117 -0.056 0.000 1.018 9 I CA -0.456 60.811 61.300 -0.056 0.000 1.260 9 I CB 1.220 39.194 38.000 -0.043 0.000 1.390 9 I HN 0.353 nan 8.210 nan 0.000 0.475 10 L N 7.070 128.246 121.223 -0.078 0.000 2.264 10 L HA 0.459 4.799 4.340 0.000 0.000 0.287 10 L C 0.506 177.339 176.870 -0.062 0.000 1.039 10 L CA -0.034 54.764 54.840 -0.070 0.000 0.829 10 L CB 1.113 43.121 42.059 -0.085 0.000 1.211 10 L HN 0.618 nan 8.230 nan 0.000 0.427 11 A N 1.804 124.601 122.820 -0.039 0.000 2.366 11 A HA 0.545 4.865 4.320 0.000 0.000 0.272 11 A C 0.994 178.565 177.584 -0.022 0.000 1.135 11 A CA 0.249 52.270 52.037 -0.027 0.000 0.804 11 A CB 0.204 19.191 19.000 -0.022 0.000 1.064 11 A HN 0.834 nan 8.150 nan 0.000 0.499 12 T N -0.576 113.968 114.554 -0.018 0.000 2.959 12 T HA 0.548 4.898 4.350 0.000 0.000 0.254 12 T C 0.931 175.587 174.700 -0.074 0.000 1.003 12 T CA 0.969 63.051 62.100 -0.030 0.000 0.950 12 T CB 0.082 68.958 68.868 0.014 0.000 1.090 12 T HN 2.249 nan 8.240 nan 0.000 0.503 13 G N 0.057 108.818 108.800 -0.066 0.000 2.292 13 G HA2 0.470 4.430 3.960 0.000 0.000 0.194 13 G HA3 0.470 4.430 3.960 0.000 0.000 0.194 13 G C 0.072 174.938 174.900 -0.057 0.000 1.329 13 G CA 0.001 45.058 45.100 -0.071 0.000 1.100 13 G HN 1.691 nan 8.290 nan 0.000 0.470 14 G N -2.421 106.342 108.800 -0.062 0.000 2.746 14 G HA2 0.287 4.247 3.960 0.000 0.000 0.685 14 G HA3 0.287 4.247 3.960 0.000 0.000 0.685 14 G C 0.709 175.608 174.900 -0.001 0.000 1.350 14 G CA 0.914 46.000 45.100 -0.022 0.000 0.837 14 G HN 2.063 nan 8.290 nan 0.000 0.564 15 T N -0.245 114.319 114.554 0.016 0.000 3.113 15 T HA 0.138 4.488 4.350 0.000 0.000 0.256 15 T C 2.394 177.106 174.700 0.020 0.000 1.131 15 T CA 1.464 63.574 62.100 0.017 0.000 1.074 15 T CB -0.367 68.514 68.868 0.023 0.000 0.944 15 T HN 0.664 nan 8.240 nan 0.000 0.516 16 I N 0.662 121.248 120.570 0.027 0.000 2.394 16 I HA 0.125 4.295 4.170 0.000 0.000 0.251 16 I C 1.207 177.334 176.117 0.017 0.000 1.136 16 I CA 0.409 61.725 61.300 0.027 0.000 1.425 16 I CB -0.286 37.736 38.000 0.036 0.000 1.079 16 I HN 0.257 nan 8.210 nan 0.000 0.425 36 V N 1.294 121.204 119.914 -0.008 0.000 2.992 36 V HA 0.118 4.238 4.120 0.000 0.000 0.250 36 V C 1.821 177.912 176.094 -0.006 0.000 1.090 36 V CA 1.716 64.011 62.300 -0.008 0.000 1.101 36 V CB 0.244 32.059 31.823 -0.013 0.000 0.743 36 V HN 0.675 nan 8.190 nan 0.000 0.468 37 E N 0.092 120.289 120.200 -0.005 0.000 2.418 37 E HA -0.080 4.270 4.350 0.000 0.000 0.197 37 E C 2.065 178.665 176.600 -0.000 0.000 1.026 37 E CA 1.280 57.678 56.400 -0.003 0.000 0.862 37 E CB -0.153 29.545 29.700 -0.004 0.000 0.799 37 E HN 0.618 nan 8.360 nan 0.000 0.518 38 T N 1.209 115.763 114.554 -0.000 0.000 2.904 38 T HA 0.012 4.362 4.350 0.000 0.000 0.267 38 T C 2.044 176.747 174.700 0.005 0.000 1.059 38 T CA 0.502 62.603 62.100 0.002 0.000 1.137 38 T CB 0.061 68.930 68.868 0.001 0.000 0.879 38 T HN 0.114 nan 8.240 nan 0.000 0.467 39 L N 0.218 121.445 121.223 0.005 0.000 2.095 39 L HA 0.136 4.476 4.340 0.000 0.000 0.204 39 L C 2.375 179.253 176.870 0.013 0.000 1.080 39 L CA 0.915 55.761 54.840 0.010 0.000 0.759 39 L CB -0.522 41.543 42.059 0.010 0.000 0.914 39 L HN 0.233 nan 8.230 nan 0.000 0.439 40 I N -0.369 120.206 120.570 0.009 0.000 2.286 40 I HA -0.257 3.913 4.170 0.000 0.000 0.248 40 I C 2.554 178.679 176.117 0.013 0.000 1.115 40 I CA 1.065 62.371 61.300 0.010 0.000 1.392 40 I CB -0.309 37.693 38.000 0.003 0.000 1.065 40 I HN 0.368 nan 8.210 nan 0.000 0.418 41 Q N 0.553 120.359 119.800 0.010 0.000 2.245 41 Q HA 0.032 4.372 4.340 0.000 0.000 0.201 41 Q C 2.398 178.404 176.000 0.011 0.000 0.955 41 Q CA 1.306 57.114 55.803 0.009 0.000 0.870 41 Q CB -0.160 28.582 28.738 0.006 0.000 0.945 41 Q HN 0.540 nan 8.270 nan 0.000 0.461 42 A N 0.448 123.275 122.820 0.012 0.000 2.014 42 A HA 0.031 4.351 4.320 0.000 0.000 0.218 42 A C 1.057 178.651 177.584 0.017 0.000 1.163 42 A CA 0.550 52.595 52.037 0.012 0.000 0.652 42 A CB 0.360 19.367 19.000 0.012 0.000 0.808 42 A HN 0.108 nan 8.150 nan 0.000 0.449 43 V N 1.504 121.434 119.914 0.027 0.000 2.266 43 V HA 0.213 4.333 4.120 0.000 0.000 0.271 43 V C -1.845 174.277 176.094 0.048 0.000 1.032 43 V CA -0.950 61.374 62.300 0.041 0.000 0.806 43 V CB 1.327 33.191 31.823 0.068 0.000 1.052 43 V HN 0.284 nan 8.190 nan 0.000 0.449 44 P HA -0.026 nan 4.420 nan 0.000 0.233 44 P C 0.867 178.201 177.300 0.056 0.000 1.167 44 P CA 0.670 63.791 63.100 0.035 0.000 0.770 44 P CB 0.675 32.387 31.700 0.019 0.000 0.837 45 E N -0.178 120.071 120.200 0.081 0.000 2.347 45 E HA -0.015 4.335 4.350 0.000 0.000 0.196 45 E C 1.998 178.738 176.600 0.234 0.000 1.008 45 E CA 0.446 56.933 56.400 0.145 0.000 0.852 45 E CB -0.894 28.861 29.700 0.091 0.000 0.783 45 E HN 0.267 nan 8.360 nan 0.000 0.505 46 L N 0.977 122.300 121.223 0.166 0.000 2.083 46 L HA -0.178 4.162 4.340 0.000 0.000 0.209 46 L C 2.101 178.990 176.870 0.032 0.000 1.083 46 L CA 1.389 56.279 54.840 0.084 0.000 0.752 46 L CB -0.524 41.565 42.059 0.050 0.000 0.899 46 L HN 0.192 nan 8.230 nan 0.000 0.433 47 K N -0.148 120.276 120.400 0.039 0.000 2.574 47 K HA -0.062 4.258 4.320 0.000 0.000 0.193 47 K C 1.402 178.014 176.600 0.021 0.000 1.035 47 K CA 1.360 57.659 56.287 0.020 0.000 0.982 47 K CB -0.378 32.133 32.500 0.018 0.000 0.795 47 K HN 0.343 nan 8.250 nan 0.000 0.491 48 T N -2.209 112.367 114.554 0.038 0.000 3.022 48 T HA 0.197 4.547 4.350 0.000 0.000 0.250 48 T C 1.641 176.346 174.700 0.009 0.000 1.060 48 T CA -0.262 61.859 62.100 0.036 0.000 1.013 48 T CB -0.043 68.867 68.868 0.071 0.000 0.982 48 T HN 0.146 nan 8.240 nan 0.000 0.508 49 L N 0.595 121.803 121.223 -0.024 0.000 2.189 49 L HA 0.642 4.982 4.340 0.000 0.000 0.199 49 L C 1.245 178.078 176.870 -0.061 0.000 1.074 49 L CA 0.494 55.285 54.840 -0.081 0.000 0.783 49 L CB -0.188 41.755 42.059 -0.193 0.000 0.955 49 L HN 0.462 nan 8.230 nan 0.000 0.460 50 A N -1.160 121.630 122.820 -0.050 0.000 2.566 50 A HA 0.441 4.761 4.320 0.000 0.000 0.290 50 A C -1.438 176.130 177.584 -0.027 0.000 1.071 50 A CA -0.765 51.249 52.037 -0.038 0.000 0.658 50 A CB 0.683 19.654 19.000 -0.047 0.000 1.285 50 A HN 0.043 nan 8.150 nan 0.000 0.427 51 N N 0.727 119.414 118.700 -0.022 0.000 2.475 51 N HA 0.428 5.168 4.740 0.000 0.000 0.267 51 N C -0.796 174.702 175.510 -0.020 0.000 1.169 51 N CA 0.492 53.532 53.050 -0.017 0.000 0.947 51 N CB 0.491 38.970 38.487 -0.014 0.000 1.061 51 N HN 0.531 nan 8.380 nan 0.000 0.466 52 I N 1.824 122.384 120.570 -0.017 0.000 2.474 52 I HA 0.339 4.509 4.170 0.000 0.000 0.294 52 I C 0.177 176.284 176.117 -0.016 0.000 1.005 52 I CA -0.628 60.660 61.300 -0.019 0.000 1.113 52 I CB 1.597 39.585 38.000 -0.019 0.000 1.289 52 I HN 0.119 nan 8.210 nan 0.000 0.436 53 K N 3.464 123.853 120.400 -0.019 0.000 2.422 53 K HA 0.686 5.006 4.320 0.000 0.000 0.251 53 K C -0.510 176.078 176.600 -0.020 0.000 0.933 53 K CA -0.702 55.575 56.287 -0.017 0.000 0.798 53 K CB 2.723 35.213 32.500 -0.016 0.000 1.238 53 K HN 0.793 nan 8.250 nan 0.000 0.428 54 G N 1.499 110.288 108.800 -0.018 0.000 2.448 54 G HA2 0.543 4.503 3.960 0.000 0.000 0.324 54 G HA3 0.543 4.503 3.960 0.000 0.000 0.324 54 G C -1.097 173.792 174.900 -0.019 0.000 1.203 54 G CA -0.351 44.737 45.100 -0.020 0.000 0.954 54 G HN 0.528 nan 8.290 nan 0.000 0.480 55 E N -0.205 119.981 120.200 -0.023 0.000 2.367 55 E HA 0.318 4.668 4.350 0.000 0.000 0.273 55 E C -1.317 175.270 176.600 -0.021 0.000 0.903 55 E CA -0.857 55.531 56.400 -0.020 0.000 0.764 55 E CB 2.733 32.420 29.700 -0.021 0.000 1.252 55 E HN 0.340 nan 8.360 nan 0.000 0.446 56 Q N 1.889 121.678 119.800 -0.018 0.000 2.425 56 Q HA 0.229 4.569 4.340 0.000 0.000 0.254 56 Q C -0.324 175.666 176.000 -0.017 0.000 1.032 56 Q CA -0.080 55.712 55.803 -0.018 0.000 0.798 56 Q CB 1.216 29.945 28.738 -0.015 0.000 1.210 56 Q HN 0.466 nan 8.270 nan 0.000 0.491 57 V N 1.876 121.779 119.914 -0.018 0.000 2.346 57 V HA 0.263 4.383 4.120 0.000 0.000 0.244 57 V C 0.640 176.726 176.094 -0.014 0.000 1.037 57 V CA 1.513 63.805 62.300 -0.014 0.000 1.029 57 V CB -0.310 31.506 31.823 -0.011 0.000 0.663 57 V HN 0.761 nan 8.190 nan 0.000 0.454 58 A N -1.381 121.428 122.820 -0.018 0.000 2.593 58 A HA 0.736 5.056 4.320 0.000 0.000 0.290 58 A C -0.336 177.230 177.584 -0.029 0.000 1.126 58 A CA 0.187 52.210 52.037 -0.023 0.000 0.695 58 A CB 1.757 20.741 19.000 -0.026 0.000 1.290 58 A HN 0.009 nan 8.150 nan 0.000 0.414 59 S N 0.524 116.206 115.700 -0.031 0.000 2.300 59 S HA 0.536 5.006 4.470 0.000 0.000 0.172 59 S C -0.592 173.985 174.600 -0.037 0.000 1.484 59 S CA -0.271 57.909 58.200 -0.032 0.000 1.265 59 S CB -1.133 62.054 63.200 -0.023 0.000 1.313 59 S HN 1.047 nan 8.310 nan 0.000 0.387 60 I N -1.128 119.410 120.570 -0.053 0.000 2.934 60 I HA 0.898 5.068 4.170 0.000 0.000 0.306 60 I C 0.397 176.465 176.117 -0.080 0.000 1.110 60 I CA -1.451 59.815 61.300 -0.056 0.000 1.019 60 I CB 1.428 39.398 38.000 -0.050 0.000 1.227 60 I HN 0.255 nan 8.210 nan 0.000 0.434 61 G N 1.329 110.091 108.800 -0.064 0.000 2.483 61 G HA2 0.277 4.237 3.960 0.000 0.000 0.248 61 G HA3 0.277 4.237 3.960 0.000 0.000 0.248 61 G C 0.936 175.782 174.900 -0.091 0.000 1.248 61 G CA 0.054 45.113 45.100 -0.068 0.000 0.838 61 G HN 0.955 nan 8.290 nan 0.000 0.566 62 S N 0.452 116.084 115.700 -0.114 0.000 2.440 62 S HA -0.179 4.291 4.470 0.000 0.000 0.238 62 S C 1.837 176.437 174.600 0.001 0.000 1.010 62 S CA 1.611 59.756 58.200 -0.092 0.000 0.972 62 S CB -0.150 63.055 63.200 0.009 0.000 0.774 62 S HN 0.782 nan 8.310 nan 0.000 0.501 63 E N 2.122 122.320 120.200 -0.003 0.000 2.204 63 E HA -0.119 4.231 4.350 0.000 0.000 0.194 63 E C 0.733 177.329 176.600 -0.006 0.000 0.989 63 E CA 0.924 57.326 56.400 0.003 0.000 0.824 63 E CB -0.610 29.088 29.700 -0.002 0.000 0.756 63 E HN 0.550 nan 8.360 nan 0.000 0.477 64 N N 0.371 119.060 118.700 -0.019 0.000 2.230 64 N HA 0.088 4.828 4.740 0.000 0.000 0.202 64 N C -0.005 175.491 175.510 -0.024 0.000 1.119 64 N CA -0.182 52.855 53.050 -0.021 0.000 0.851 64 N CB 0.110 38.583 38.487 -0.024 0.000 0.990 64 N HN 0.178 nan 8.380 nan 0.000 0.497 65 M N 1.883 121.470 119.600 -0.021 0.000 2.246 65 M HA 0.050 4.530 4.480 0.000 0.000 0.350 65 M C 0.308 176.601 176.300 -0.013 0.000 1.406 65 M CA 0.012 55.304 55.300 -0.013 0.000 1.089 65 M CB 0.217 32.838 32.600 0.035 0.000 1.782 65 M HN 0.133 nan 8.290 nan 0.000 0.457 66 T N 0.993 115.528 114.554 -0.033 0.000 2.940 66 T HA 0.544 4.894 4.350 0.000 0.000 0.288 66 T C 0.953 175.597 174.700 -0.094 0.000 1.045 66 T CA -0.310 61.762 62.100 -0.046 0.000 1.018 66 T CB 1.063 69.910 68.868 -0.035 0.000 1.151 66 T HN 0.717 nan 8.240 nan 0.000 0.529 67 S N -0.077 115.565 115.700 -0.097 0.000 2.423 67 S HA -0.114 4.356 4.470 0.000 0.000 0.231 67 S C 1.134 175.643 174.600 -0.151 0.000 1.014 67 S CA 0.883 58.985 58.200 -0.163 0.000 0.965 67 S CB -0.678 62.482 63.200 -0.066 0.000 0.785 67 S HN 0.714 nan 8.310 nan 0.000 0.495 68 D N 1.767 122.119 120.400 -0.079 0.000 2.144 68 D HA -0.019 4.621 4.640 0.000 0.000 0.200 68 D C 2.046 178.308 176.300 -0.064 0.000 0.978 68 D CA 0.939 54.909 54.000 -0.050 0.000 0.833 68 D CB -0.410 40.373 40.800 -0.027 0.000 0.961 68 D HN 0.388 nan 8.370 nan 0.000 0.470 69 V N 0.985 120.851 119.914 -0.079 0.000 2.591 69 V HA -0.122 3.998 4.120 0.000 0.000 0.249 69 V C 2.586 178.620 176.094 -0.101 0.000 1.053 69 V CA 0.738 62.999 62.300 -0.065 0.000 1.068 69 V CB -0.361 31.435 31.823 -0.045 0.000 0.689 69 V HN 0.172 nan 8.190 nan 0.000 0.462 70 L N -0.616 120.472 121.223 -0.225 0.000 2.083 70 L HA -0.177 4.163 4.340 0.000 0.000 0.209 70 L C 2.405 179.104 176.870 -0.286 0.000 1.083 70 L CA 1.458 56.042 54.840 -0.427 0.000 0.752 70 L CB -0.525 40.895 42.059 -1.066 0.000 0.899 70 L HN 0.310 nan 8.230 nan 0.000 0.433 71 L N -0.851 120.274 121.223 -0.164 0.000 2.017 71 L HA -0.198 4.142 4.340 0.000 0.000 0.208 71 L C 2.642 179.536 176.870 0.039 0.000 1.073 71 L CA 1.639 56.502 54.840 0.039 0.000 0.745 71 L CB -0.910 41.177 42.059 0.047 0.000 0.894 71 L HN 0.241 nan 8.230 nan 0.000 0.432 72 T N 0.222 114.777 114.554 0.001 0.000 2.788 72 T HA -0.198 4.152 4.350 0.000 0.000 0.268 72 T C 1.799 176.508 174.700 0.016 0.000 1.044 72 T CA 1.355 63.460 62.100 0.008 0.000 1.139 72 T CB -0.253 68.612 68.868 -0.005 0.000 0.867 72 T HN 0.111 nan 8.240 nan 0.000 0.454 73 L N 0.999 122.229 121.223 0.012 0.000 2.027 73 L HA 0.051 4.391 4.340 0.000 0.000 0.206 73 L C 2.629 179.536 176.870 0.062 0.000 1.074 73 L CA 1.779 56.637 54.840 0.030 0.000 0.745 73 L CB -1.026 41.060 42.059 0.045 0.000 0.898 73 L HN 0.175 nan 8.230 nan 0.000 0.433 74 S N -0.880 114.886 115.700 0.110 0.000 2.368 74 S HA -0.214 4.256 4.470 0.000 0.000 0.225 74 S C 2.040 176.696 174.600 0.094 0.000 1.030 74 S CA 1.553 59.846 58.200 0.156 0.000 0.999 74 S CB -0.197 63.180 63.200 0.296 0.000 0.844 74 S HN 0.534 nan 8.310 nan 0.000 0.459 75 K N 0.285 120.730 120.400 0.076 0.000 2.057 75 K HA -0.040 4.280 4.320 0.000 0.000 0.206 75 K C 2.431 179.050 176.600 0.031 0.000 1.050 75 K CA 1.269 57.585 56.287 0.049 0.000 0.935 75 K CB -0.195 32.330 32.500 0.041 0.000 0.715 75 K HN 0.118 nan 8.250 nan 0.000 0.439 76 R N 1.289 121.803 120.500 0.025 0.000 2.092 76 R HA -0.062 4.278 4.340 0.000 0.000 0.231 76 R C 1.865 178.168 176.300 0.005 0.000 1.119 76 R CA 1.134 57.240 56.100 0.010 0.000 0.970 76 R CB -0.616 29.686 30.300 0.002 0.000 0.864 76 R HN -0.027 nan 8.270 nan 0.000 0.440 77 V N 1.363 121.284 119.914 0.012 0.000 2.307 77 V HA -0.231 3.889 4.120 0.000 0.000 0.245 77 V C 1.826 177.926 176.094 0.011 0.000 1.045 77 V CA 2.077 64.380 62.300 0.004 0.000 1.024 77 V CB -0.607 31.224 31.823 0.013 0.000 0.651 77 V HN 0.381 nan 8.190 nan 0.000 0.449 78 N N 0.682 119.396 118.700 0.023 0.000 2.166 78 N HA -0.193 4.547 4.740 0.000 0.000 0.186 78 N C 1.869 177.385 175.510 0.011 0.000 1.019 78 N CA 1.809 54.870 53.050 0.020 0.000 0.856 78 N CB -0.277 38.225 38.487 0.025 0.000 0.993 78 N HN 0.820 nan 8.380 nan 0.000 0.426 79 E N 0.506 120.712 120.200 0.010 0.000 2.216 79 E HA -0.051 4.299 4.350 0.000 0.000 0.192 79 E C 1.954 178.554 176.600 0.001 0.000 0.988 79 E CA 0.473 56.876 56.400 0.005 0.000 0.834 79 E CB -0.341 29.362 29.700 0.006 0.000 0.772 79 E HN 0.274 nan 8.360 nan 0.000 0.479 80 L N 0.690 121.912 121.223 -0.002 0.000 2.095 80 L HA -0.056 4.284 4.340 0.000 0.000 0.204 80 L C 2.556 179.422 176.870 -0.006 0.000 1.080 80 L CA 0.735 55.570 54.840 -0.007 0.000 0.759 80 L CB -0.226 41.825 42.059 -0.013 0.000 0.914 80 L HN 0.172 nan 8.230 nan 0.000 0.439 81 L N -0.433 120.788 121.223 -0.004 0.000 2.362 81 L HA -0.123 4.217 4.340 0.000 0.000 0.219 81 L C 2.671 179.541 176.870 -0.001 0.000 1.134 81 L CA 0.666 55.504 54.840 -0.002 0.000 0.807 81 L CB -0.632 41.429 42.059 0.002 0.000 0.927 81 L HN 0.228 nan 8.230 nan 0.000 0.447 82 A N -0.012 122.808 122.820 0.000 0.000 2.014 82 A HA -0.042 4.278 4.320 0.000 0.000 0.218 82 A C 1.305 178.888 177.584 -0.002 0.000 1.163 82 A CA 0.350 52.387 52.037 0.000 0.000 0.652 82 A CB -0.201 18.800 19.000 0.001 0.000 0.808 82 A HN 0.278 nan 8.150 nan 0.000 0.449 83 R N -0.050 120.448 120.500 -0.003 0.000 2.641 83 R HA 0.298 4.638 4.340 0.000 0.000 0.269 83 R C 0.695 176.992 176.300 -0.005 0.000 1.074 83 R CA 0.246 56.343 56.100 -0.004 0.000 1.133 83 R CB 0.466 30.763 30.300 -0.005 0.000 1.029 83 R HN 0.240 nan 8.270 nan 0.000 0.488 84 S N 0.992 116.689 115.700 -0.005 0.000 2.527 84 S HA -0.085 4.385 4.470 0.000 0.000 0.222 84 S C 0.763 175.359 174.600 -0.007 0.000 0.985 84 S CA 0.727 58.924 58.200 -0.005 0.000 0.921 84 S CB 0.003 63.200 63.200 -0.005 0.000 0.772 84 S HN 0.709 nan 8.310 nan 0.000 0.529 85 D N 0.889 121.285 120.400 -0.007 0.000 2.328 85 D HA 0.053 4.693 4.640 0.000 0.000 0.221 85 D C -0.030 176.264 176.300 -0.011 0.000 1.072 85 D CA 0.054 54.049 54.000 -0.008 0.000 0.850 85 D CB -0.062 40.733 40.800 -0.008 0.000 0.922 85 D HN 0.105 nan 8.370 nan 0.000 0.516 86 V N 1.399 121.306 119.914 -0.011 0.000 2.407 86 V HA 0.166 4.286 4.120 0.000 0.000 0.291 86 V C 0.165 176.251 176.094 -0.013 0.000 1.018 86 V CA -0.661 61.631 62.300 -0.014 0.000 0.842 86 V CB 1.972 33.787 31.823 -0.014 0.000 0.996 86 V HN -0.097 nan 8.190 nan 0.000 0.426 87 D N 3.263 123.654 120.400 -0.015 0.000 2.327 87 D HA 0.271 4.911 4.640 0.000 0.000 0.205 87 D C 0.836 177.127 176.300 -0.015 0.000 0.989 87 D CA 1.083 55.074 54.000 -0.014 0.000 0.873 87 D CB 1.458 42.249 40.800 -0.015 0.000 0.955 87 D HN 0.724 nan 8.370 nan 0.000 0.515 88 G N -0.532 108.256 108.800 -0.020 0.000 2.576 88 G HA2 0.453 4.413 3.960 0.000 0.000 0.290 88 G HA3 0.453 4.413 3.960 0.000 0.000 0.290 88 G C -1.863 173.017 174.900 -0.035 0.000 1.442 88 G CA -0.442 44.644 45.100 -0.023 0.000 0.792 88 G HN -0.078 nan 8.290 nan 0.000 0.491 89 V N 0.156 120.044 119.914 -0.044 0.000 2.577 89 V HA 0.618 4.738 4.120 0.000 0.000 0.303 89 V C -0.371 175.662 176.094 -0.101 0.000 1.042 89 V CA -0.682 61.576 62.300 -0.070 0.000 0.872 89 V CB 1.730 33.508 31.823 -0.074 0.000 0.998 89 V HN 0.673 nan 8.190 nan 0.000 0.423 90 V N 6.271 126.118 119.914 -0.111 0.000 2.435 90 V HA 0.549 4.669 4.120 0.000 0.000 0.290 90 V C -0.288 175.691 176.094 -0.191 0.000 1.030 90 V CA -0.419 61.801 62.300 -0.133 0.000 0.881 90 V CB 1.845 33.617 31.823 -0.086 0.000 0.983 90 V HN 0.681 nan 8.190 nan 0.000 0.445 91 I N 4.160 124.547 120.570 -0.305 0.000 2.411 91 I HA 0.299 4.469 4.170 0.000 0.000 0.284 91 I C 0.395 176.407 176.117 -0.175 0.000 1.012 91 I CA -0.411 60.670 61.300 -0.364 0.000 1.119 91 I CB 2.075 39.557 38.000 -0.862 0.000 1.261 91 I HN 0.685 nan 8.210 nan 0.000 0.448 92 T N 2.441 116.961 114.554 -0.056 0.000 2.779 92 T HA 0.308 4.658 4.350 0.000 0.000 0.296 92 T C -0.341 174.432 174.700 0.122 0.000 0.938 92 T CA -0.169 61.951 62.100 0.033 0.000 1.119 92 T CB 0.886 69.761 68.868 0.011 0.000 0.891 92 T HN 0.541 nan 8.240 nan 0.000 0.526 93 H N 1.253 120.370 119.070 0.078 0.000 2.941 93 H HA 0.581 5.138 4.556 0.000 0.000 0.344 93 H C 0.295 175.681 175.328 0.095 0.000 1.235 93 H CA -0.459 55.664 56.048 0.125 0.000 1.149 93 H CB 1.954 31.889 29.762 0.289 0.000 1.885 93 H HN 0.920 nan 8.280 nan 0.000 0.558 94 G N -0.610 108.182 108.800 -0.013 0.000 2.562 94 G HA2 0.238 4.198 3.960 0.000 0.000 0.275 94 G HA3 0.238 4.198 3.960 0.000 0.000 0.275 94 G C 0.936 176.020 174.900 0.306 0.000 1.196 94 G CA 0.233 45.393 45.100 0.100 0.000 0.908 94 G HN 0.649 nan 8.290 nan 0.000 0.524 95 T N -2.559 112.146 114.554 0.251 0.000 3.044 95 T HA 0.001 4.351 4.350 0.000 0.000 0.255 95 T C 1.414 176.303 174.700 0.316 0.000 1.073 95 T CA 1.172 63.500 62.100 0.380 0.000 1.125 95 T CB -0.020 69.088 68.868 0.400 0.000 0.908 95 T HN 0.294 nan 8.240 nan 0.000 0.480 96 D N 2.881 123.391 120.400 0.183 0.000 2.133 96 D HA -0.084 4.556 4.640 0.000 0.000 0.195 96 D C 1.821 178.196 176.300 0.125 0.000 0.997 96 D CA 2.092 56.159 54.000 0.113 0.000 0.840 96 D CB -0.456 40.383 40.800 0.064 0.000 0.947 96 D HN 0.711 nan 8.370 nan 0.000 0.452 97 T N -1.821 112.840 114.554 0.179 0.000 3.331 97 T HA 0.217 4.567 4.350 0.000 0.000 0.282 97 T C 1.041 175.825 174.700 0.141 0.000 1.010 97 T CA -0.423 61.771 62.100 0.156 0.000 0.928 97 T CB -0.182 68.771 68.868 0.141 0.000 1.154 97 T HN -0.116 nan 8.240 nan 0.000 0.516 98 L N 1.375 122.703 121.223 0.176 0.000 2.650 98 L HA 0.265 4.605 4.340 0.000 0.000 0.235 98 L C 0.891 177.765 176.870 0.006 0.000 1.149 98 L CA 0.951 55.789 54.840 -0.003 0.000 0.887 98 L CB -0.464 41.642 42.059 0.078 0.000 1.021 98 L HN 0.156 nan 8.230 nan 0.000 0.441 99 D N -0.983 119.463 120.400 0.076 0.000 2.240 99 D HA -0.068 4.572 4.640 0.000 0.000 0.206 99 D C 1.796 178.098 176.300 0.004 0.000 0.963 99 D CA 0.769 54.804 54.000 0.058 0.000 0.863 99 D CB 0.383 41.221 40.800 0.064 0.000 0.973 99 D HN 0.356 nan 8.370 nan 0.000 0.501 100 E N 0.139 120.336 120.200 -0.004 0.000 2.065 100 E HA 0.073 4.423 4.350 0.000 0.000 0.191 100 E C 2.135 178.716 176.600 -0.032 0.000 0.960 100 E CA 0.492 56.907 56.400 0.026 0.000 0.824 100 E CB -0.180 29.544 29.700 0.040 0.000 0.793 100 E HN -0.095 nan 8.360 nan 0.000 0.459 101 S N 1.492 117.081 115.700 -0.185 0.000 2.368 101 S HA -0.153 4.317 4.470 0.000 0.000 0.226 101 S C -0.876 173.429 174.600 -0.492 0.000 1.044 101 S CA 1.994 59.992 58.200 -0.337 0.000 1.062 101 S CB -1.310 61.546 63.200 -0.573 0.000 0.931 101 S HN 0.184 nan 8.310 nan 0.000 0.440 102 P HA -0.059 nan 4.420 nan 0.000 0.219 102 P C 1.145 178.334 177.300 -0.184 0.000 1.150 102 P CA 0.816 63.418 63.100 -0.830 0.000 0.814 102 P CB -0.065 31.166 31.700 -0.780 0.000 0.787 103 Y N -0.912 119.263 120.300 -0.209 0.000 2.439 103 Y HA -0.080 4.470 4.550 0.000 0.000 0.292 103 Y C 2.049 177.904 175.900 -0.075 0.000 1.130 103 Y CA 0.710 58.737 58.100 -0.123 0.000 1.254 103 Y CB -0.868 37.522 38.460 -0.117 0.000 1.000 103 Y HN -0.168 nan 8.280 nan 0.000 0.554 104 F N -0.216 119.596 119.950 -0.229 0.000 2.084 104 F HA -0.178 4.349 4.527 0.000 0.000 0.296 104 F C 1.661 177.333 175.800 -0.213 0.000 1.111 104 F CA 1.595 59.439 58.000 -0.261 0.000 1.224 104 F CB -0.461 38.455 39.000 -0.139 0.000 0.991 104 F HN -0.001 nan 8.300 nan 0.000 0.471 105 L N 0.537 121.864 121.223 0.173 0.000 2.291 105 L HA -0.128 4.212 4.340 0.000 0.000 0.214 105 L C 1.902 178.777 176.870 0.009 0.000 1.120 105 L CA 1.184 56.109 54.840 0.142 0.000 0.799 105 L CB -1.406 40.833 42.059 0.299 0.000 0.925 105 L HN 0.187 nan 8.230 nan 0.000 0.446 106 N N -0.499 118.162 118.700 -0.064 0.000 2.381 106 N HA -0.129 4.611 4.740 0.000 0.000 0.182 106 N C 1.523 176.980 175.510 -0.087 0.000 1.025 106 N CA 1.176 54.193 53.050 -0.055 0.000 0.888 106 N CB 0.066 38.519 38.487 -0.057 0.000 0.965 106 N HN 0.337 nan 8.380 nan 0.000 0.438 107 L N -1.549 119.512 121.223 -0.271 0.000 2.515 107 L HA 0.171 4.511 4.340 0.000 0.000 0.223 107 L C 1.742 178.506 176.870 -0.176 0.000 1.079 107 L CA 0.976 55.663 54.840 -0.255 0.000 0.857 107 L CB -0.081 41.593 42.059 -0.641 0.000 1.050 107 L HN 0.242 nan 8.230 nan 0.000 0.476 108 T N -3.871 110.548 114.554 -0.224 0.000 3.014 108 T HA 0.175 4.525 4.350 0.000 0.000 0.250 108 T C 0.741 175.424 174.700 -0.027 0.000 1.060 108 T CA -0.109 61.903 62.100 -0.148 0.000 1.040 108 T CB -0.067 68.660 68.868 -0.235 0.000 0.971 108 T HN -0.097 nan 8.240 nan 0.000 0.497 109 V N 2.941 122.859 119.914 0.007 0.000 2.637 109 V HA 0.233 4.353 4.120 0.000 0.000 0.296 109 V C 0.812 176.925 176.094 0.032 0.000 1.046 109 V CA -0.116 62.206 62.300 0.037 0.000 1.066 109 V CB 0.968 32.827 31.823 0.060 0.000 0.968 109 V HN 0.330 nan 8.190 nan 0.000 0.483 110 K N 2.389 122.804 120.400 0.025 0.000 2.455 110 K HA 0.271 4.591 4.320 0.000 0.000 0.206 110 K C 0.290 176.900 176.600 0.016 0.000 1.027 110 K CA 0.104 56.401 56.287 0.017 0.000 1.113 110 K CB 1.031 33.536 32.500 0.009 0.000 0.850 110 K HN 0.567 nan 8.250 nan 0.000 0.503 111 S N 0.357 116.072 115.700 0.025 0.000 2.607 111 S HA 0.220 4.690 4.470 0.000 0.000 0.303 111 S C 0.367 174.984 174.600 0.029 0.000 1.086 111 S CA -0.488 57.725 58.200 0.021 0.000 0.995 111 S CB 1.798 65.008 63.200 0.016 0.000 1.084 111 S HN 0.098 nan 8.310 nan 0.000 0.507 112 D N 1.653 122.065 120.400 0.020 0.000 2.289 112 D HA 0.098 4.738 4.640 0.000 0.000 0.207 112 D C 0.011 176.323 176.300 0.021 0.000 0.966 112 D CA 0.745 54.759 54.000 0.022 0.000 0.868 112 D CB 0.123 40.928 40.800 0.009 0.000 0.943 112 D HN 0.478 nan 8.370 nan 0.000 0.514 113 K N 1.251 121.660 120.400 0.015 0.000 2.382 113 K HA 0.195 4.515 4.320 0.000 0.000 0.275 113 K C -2.393 174.216 176.600 0.015 0.000 1.009 113 K CA -1.385 54.908 56.287 0.010 0.000 0.970 113 K CB 0.440 32.942 32.500 0.003 0.000 0.934 113 K HN 0.045 nan 8.250 nan 0.000 0.479 114 P HA 0.017 nan 4.420 nan 0.000 0.271 114 P C -0.953 176.354 177.300 0.011 0.000 1.226 114 P CA -0.200 62.911 63.100 0.019 0.000 0.765 114 P CB 0.606 32.318 31.700 0.021 0.000 0.835 115 V N 5.395 125.325 119.914 0.027 0.000 2.334 115 V HA 0.225 4.345 4.120 0.000 0.000 0.281 115 V C 0.023 176.140 176.094 0.038 0.000 1.016 115 V CA -0.518 61.788 62.300 0.010 0.000 0.832 115 V CB 1.739 33.592 31.823 0.050 0.000 0.999 115 V HN 0.220 nan 8.190 nan 0.000 0.439 116 V N 5.814 125.712 119.914 -0.026 0.000 2.326 116 V HA 0.458 4.578 4.120 0.000 0.000 0.281 116 V C -0.293 175.780 176.094 -0.035 0.000 1.015 116 V CA -0.567 61.745 62.300 0.020 0.000 0.823 116 V CB 1.055 32.881 31.823 0.006 0.000 1.009 116 V HN 0.603 nan 8.190 nan 0.000 0.436 117 F N 3.645 123.570 119.950 -0.041 0.000 2.429 117 F HA 0.578 5.105 4.527 0.000 0.000 0.348 117 F C 0.362 176.122 175.800 -0.066 0.000 1.109 117 F CA 0.140 58.107 58.000 -0.056 0.000 1.232 117 F CB 1.520 40.456 39.000 -0.107 0.000 1.157 117 F HN 0.318 nan 8.300 nan 0.000 0.564 118 V N 2.251 122.232 119.914 0.112 0.000 2.971 118 V HA 0.933 5.053 4.120 0.000 0.000 0.309 118 V C -1.179 174.957 176.094 0.070 0.000 1.130 118 V CA -0.309 62.019 62.300 0.048 0.000 0.964 118 V CB 1.739 33.572 31.823 0.017 0.000 1.029 118 V HN 1.044 nan 8.190 nan 0.000 0.427 119 A N 3.985 126.828 122.820 0.039 0.000 2.534 119 A HA 1.099 5.419 4.320 0.000 0.000 0.300 119 A C -0.850 176.775 177.584 0.069 0.000 1.223 119 A CA -0.245 51.834 52.037 0.070 0.000 0.666 119 A CB 1.523 20.580 19.000 0.096 0.000 1.316 119 A HN 2.381 nan 8.150 nan 0.000 0.468 120 A N -0.935 121.939 122.820 0.090 0.000 2.547 120 A HA 0.607 4.927 4.320 0.000 0.000 0.297 120 A C -0.093 177.551 177.584 0.100 0.000 1.056 120 A CA -0.420 51.668 52.037 0.084 0.000 0.688 120 A CB 0.968 20.003 19.000 0.058 0.000 1.282 120 A HN 0.679 nan 8.150 nan 0.000 0.400 121 M N 0.388 120.047 119.600 0.097 0.000 2.486 121 M HA 0.151 4.631 4.480 0.000 0.000 0.264 121 M C 0.686 177.019 176.300 0.055 0.000 1.125 121 M CA 1.123 56.474 55.300 0.086 0.000 1.144 121 M CB -0.597 32.055 32.600 0.086 0.000 1.353 121 M HN 0.693 nan 8.290 nan 0.000 0.466 122 R N 1.082 121.609 120.500 0.046 0.000 2.460 122 R HA 0.395 4.735 4.340 0.000 0.000 0.303 122 R C -2.299 174.018 176.300 0.029 0.000 0.968 122 R CA -1.757 54.362 56.100 0.032 0.000 0.889 122 R CB 0.781 31.097 30.300 0.026 0.000 1.123 122 R HN -0.025 nan 8.270 nan 0.000 0.455 123 P HA -0.062 nan 4.420 nan 0.000 0.268 123 P C 0.043 177.353 177.300 0.016 0.000 1.208 123 P CA 0.158 63.269 63.100 0.018 0.000 0.777 123 P CB 0.705 32.412 31.700 0.012 0.000 0.875 124 A N 2.418 125.247 122.820 0.014 0.000 2.076 124 A HA -0.128 4.192 4.320 0.000 0.000 0.220 124 A C 1.541 179.131 177.584 0.009 0.000 1.160 124 A CA 2.075 54.120 52.037 0.013 0.000 0.653 124 A CB -1.465 17.542 19.000 0.011 0.000 0.801 124 A HN 0.670 nan 8.150 nan 0.000 0.455 125 T N -3.128 111.430 114.554 0.008 0.000 3.223 125 T HA 0.659 5.009 4.350 0.000 0.000 0.259 125 T C 0.341 175.044 174.700 0.005 0.000 1.015 125 T CA 0.225 62.328 62.100 0.005 0.000 0.908 125 T CB -0.139 68.731 68.868 0.004 0.000 1.054 125 T HN 0.534 nan 8.240 nan 0.000 0.567 126 A N 1.218 124.043 122.820 0.007 0.000 2.269 126 A HA 0.773 5.093 4.320 0.000 0.000 0.327 126 A C 0.142 177.730 177.584 0.006 0.000 1.112 126 A CA -1.108 50.933 52.037 0.007 0.000 0.865 126 A CB 0.493 19.498 19.000 0.009 0.000 1.227 126 A HN 0.576 nan 8.150 nan 0.000 0.498 127 I N 1.294 121.866 120.570 0.005 0.000 2.517 127 I HA 0.094 4.264 4.170 0.000 0.000 0.285 127 I C 0.317 176.437 176.117 0.004 0.000 1.106 127 I CA 0.508 61.810 61.300 0.003 0.000 1.402 127 I CB 0.062 38.063 38.000 0.002 0.000 1.399 127 I HN 0.690 nan 8.210 nan 0.000 0.535 128 S N 3.943 119.645 115.700 0.003 0.000 3.797 128 S HA -0.161 4.309 4.470 0.000 0.000 0.374 128 S C 0.389 174.994 174.600 0.008 0.000 0.970 128 S CA 0.295 58.496 58.200 0.003 0.000 1.177 128 S CB -1.142 62.059 63.200 0.002 0.000 0.891 128 S HN 0.918 nan 8.310 nan 0.000 0.491 129 A N 1.448 124.273 122.820 0.009 0.000 2.524 129 A HA 0.365 4.685 4.320 0.000 0.000 0.250 129 A C 1.307 178.901 177.584 0.017 0.000 1.078 129 A CA 0.281 52.327 52.037 0.015 0.000 0.761 129 A CB 0.236 19.245 19.000 0.014 0.000 1.012 129 A HN 0.596 nan 8.150 nan 0.000 0.500 130 D N 3.076 123.491 120.400 0.025 0.000 2.317 130 D HA -0.050 4.590 4.640 0.000 0.000 0.211 130 D C 1.514 177.835 176.300 0.034 0.000 0.966 130 D CA 1.037 55.055 54.000 0.030 0.000 0.876 130 D CB -0.798 40.026 40.800 0.040 0.000 0.927 130 D HN 0.549 nan 8.370 nan 0.000 0.519 131 G N 2.221 111.041 108.800 0.034 0.000 2.599 131 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 131 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 131 G C -0.543 174.380 174.900 0.039 0.000 1.193 131 G CA 1.211 46.333 45.100 0.036 0.000 0.778 131 G HN 0.343 nan 8.290 nan 0.000 0.589 132 P HA -0.151 nan 4.420 nan 0.000 0.214 132 P C 2.010 179.348 177.300 0.064 0.000 1.163 132 P CA 1.632 64.756 63.100 0.040 0.000 0.889 132 P CB -0.133 31.578 31.700 0.019 0.000 0.790 133 M N -0.912 118.715 119.600 0.045 0.000 2.200 133 M HA -0.065 4.415 4.480 0.000 0.000 0.265 133 M C 1.365 177.725 176.300 0.100 0.000 1.066 133 M CA 1.713 57.049 55.300 0.061 0.000 1.127 133 M CB -1.228 31.381 32.600 0.015 0.000 1.379 133 M HN -0.220 nan 8.290 nan 0.000 0.420 134 N N 0.129 118.869 118.700 0.066 0.000 2.166 134 N HA -0.127 4.613 4.740 0.000 0.000 0.186 134 N C 1.563 177.106 175.510 0.056 0.000 1.019 134 N CA 1.269 54.351 53.050 0.053 0.000 0.856 134 N CB -0.646 37.864 38.487 0.039 0.000 0.993 134 N HN 0.342 nan 8.380 nan 0.000 0.426 135 L N -0.130 121.131 121.223 0.065 0.000 2.056 135 L HA -0.084 4.256 4.340 0.000 0.000 0.207 135 L C 2.060 178.967 176.870 0.062 0.000 1.078 135 L CA 1.456 56.326 54.840 0.050 0.000 0.749 135 L CB -0.978 41.110 42.059 0.048 0.000 0.901 135 L HN 0.184 nan 8.230 nan 0.000 0.433 136 Y N 0.046 120.341 120.300 -0.009 0.000 2.181 136 Y HA -0.125 4.425 4.550 0.000 0.000 0.288 136 Y C 2.246 178.138 175.900 -0.013 0.000 1.146 136 Y CA 1.963 60.057 58.100 -0.010 0.000 1.164 136 Y CB -0.686 37.769 38.460 -0.009 0.000 0.982 136 Y HN 0.208 nan 8.280 nan 0.000 0.515 137 G N -0.283 108.586 108.800 0.115 0.000 2.421 137 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 137 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 137 G C 1.818 176.684 174.900 -0.056 0.000 1.171 137 G CA 0.955 46.071 45.100 0.026 0.000 0.775 137 G HN 0.597 nan 8.290 nan 0.000 0.543 138 A N 0.103 122.903 122.820 -0.034 0.000 1.902 138 A HA 0.051 4.371 4.320 0.000 0.000 0.217 138 A C 2.602 180.144 177.584 -0.070 0.000 1.181 138 A CA 1.929 53.943 52.037 -0.038 0.000 0.623 138 A CB -0.654 18.334 19.000 -0.022 0.000 0.818 138 A HN 0.271 nan 8.150 nan 0.000 0.443 139 V N 0.139 119.989 119.914 -0.107 0.000 2.358 139 V HA -0.238 3.882 4.120 0.000 0.000 0.246 139 V C 2.513 178.508 176.094 -0.166 0.000 1.047 139 V CA 2.278 64.500 62.300 -0.130 0.000 1.035 139 V CB -0.624 31.114 31.823 -0.142 0.000 0.658 139 V HN 0.671 nan 8.190 nan 0.000 0.452 140 K N 0.004 120.251 120.400 -0.255 0.000 2.057 140 K HA -0.153 4.167 4.320 0.000 0.000 0.207 140 K C 2.071 178.600 176.600 -0.117 0.000 1.049 140 K CA 1.541 57.682 56.287 -0.244 0.000 0.931 140 K CB -0.139 32.161 32.500 -0.333 0.000 0.714 140 K HN 0.333 nan 8.250 nan 0.000 0.440 141 V N 1.164 121.029 119.914 -0.081 0.000 2.358 141 V HA -0.219 3.901 4.120 0.000 0.000 0.246 141 V C 2.382 178.482 176.094 0.009 0.000 1.047 141 V CA 1.981 64.275 62.300 -0.010 0.000 1.035 141 V CB -0.580 31.250 31.823 0.011 0.000 0.658 141 V HN 0.480 nan 8.190 nan 0.000 0.452 142 A N -0.283 122.524 122.820 -0.021 0.000 2.015 142 A HA 0.056 4.376 4.320 0.000 0.000 0.219 142 A C 2.175 179.745 177.584 -0.024 0.000 1.163 142 A CA 1.643 53.669 52.037 -0.019 0.000 0.646 142 A CB -0.445 18.533 19.000 -0.037 0.000 0.806 142 A HN 0.577 nan 8.150 nan 0.000 0.448 143 A N -0.906 121.889 122.820 -0.042 0.000 2.275 143 A HA 0.214 4.534 4.320 0.000 0.000 0.212 143 A C 0.515 178.084 177.584 -0.026 0.000 1.201 143 A CA 0.337 52.350 52.037 -0.041 0.000 0.843 143 A CB -0.156 18.805 19.000 -0.064 0.000 0.873 143 A HN 0.355 nan 8.150 nan 0.000 0.492 144 D N 0.081 120.476 120.400 -0.009 0.000 2.249 144 D HA 0.267 4.907 4.640 0.000 0.000 0.246 144 D C 0.799 177.112 176.300 0.021 0.000 1.114 144 D CA -0.147 53.860 54.000 0.012 0.000 0.854 144 D CB 1.026 41.851 40.800 0.042 0.000 1.132 144 D HN 0.128 nan 8.370 nan 0.000 0.461 145 K N 2.410 122.817 120.400 0.011 0.000 2.283 145 K HA -0.124 4.196 4.320 0.000 0.000 0.202 145 K C 1.164 177.765 176.600 0.001 0.000 1.048 145 K CA 0.467 56.756 56.287 0.004 0.000 0.948 145 K CB 0.137 32.636 32.500 -0.002 0.000 0.742 145 K HN 0.256 nan 8.250 nan 0.000 0.458 146 N N 0.430 119.141 118.700 0.019 0.000 2.515 146 N HA -0.027 4.713 4.740 0.000 0.000 0.185 146 N C 0.665 176.131 175.510 -0.075 0.000 1.109 146 N CA 0.597 53.645 53.050 -0.002 0.000 0.903 146 N CB 0.185 38.706 38.487 0.058 0.000 0.969 146 N HN -0.083 nan 8.380 nan 0.000 0.450 147 S N -0.424 115.275 115.700 -0.003 0.000 2.575 147 S HA 0.196 4.666 4.470 0.000 0.000 0.215 147 S C 0.423 174.986 174.600 -0.062 0.000 0.966 147 S CA -0.187 57.998 58.200 -0.026 0.000 0.911 147 S CB 0.294 63.577 63.200 0.138 0.000 0.780 147 S HN 0.288 nan 8.310 nan 0.000 0.514 148 R N 0.707 121.176 120.500 -0.051 0.000 2.539 148 R HA 0.420 4.760 4.340 0.000 0.000 0.275 148 R C 1.144 177.424 176.300 -0.035 0.000 1.077 148 R CA 0.422 56.505 56.100 -0.028 0.000 1.097 148 R CB 0.121 30.412 30.300 -0.015 0.000 1.018 148 R HN 0.215 nan 8.270 nan 0.000 0.483 149 G N 1.677 110.483 108.800 0.011 0.000 2.249 149 G HA2 -0.331 3.629 3.960 0.000 0.000 0.273 149 G HA3 -0.331 3.629 3.960 0.000 0.000 0.273 149 G C 0.426 175.375 174.900 0.082 0.000 1.036 149 G CA 0.332 45.468 45.100 0.061 0.000 0.824 149 G HN 0.674 nan 8.290 nan 0.000 0.504 150 R N -0.444 120.059 120.500 0.005 0.000 2.535 150 R HA 0.470 4.810 4.340 0.000 0.000 0.323 150 R C 1.372 177.517 176.300 -0.258 0.000 0.979 150 R CA 0.300 56.344 56.100 -0.094 0.000 1.120 150 R CB 0.722 30.931 30.300 -0.150 0.000 1.306 150 R HN 1.504 nan 8.270 nan 0.000 0.540 151 G N 0.864 109.504 108.800 -0.266 0.000 2.760 151 G HA2 -0.252 3.708 3.960 0.000 0.000 0.246 151 G HA3 -0.252 3.708 3.960 0.000 0.000 0.246 151 G C -0.365 174.481 174.900 -0.090 0.000 1.359 151 G CA -0.772 44.114 45.100 -0.356 0.000 0.861 151 G HN -0.001 nan 8.290 nan 0.000 0.541 152 V N 0.886 120.782 119.914 -0.030 0.000 2.637 152 V HA 0.426 4.546 4.120 0.000 0.000 0.296 152 V C 1.134 177.264 176.094 0.060 0.000 1.046 152 V CA 0.267 62.605 62.300 0.063 0.000 1.066 152 V CB 0.741 32.637 31.823 0.121 0.000 0.968 152 V HN 0.642 nan 8.190 nan 0.000 0.483 153 L N 5.163 126.450 121.223 0.108 0.000 2.334 153 L HA 0.699 5.039 4.340 0.000 0.000 0.272 153 L C -0.631 176.312 176.870 0.122 0.000 1.020 153 L CA -0.853 54.050 54.840 0.105 0.000 0.812 153 L CB 1.947 44.074 42.059 0.113 0.000 1.264 153 L HN 0.297 nan 8.230 nan 0.000 0.439 154 V N 2.852 122.810 119.914 0.073 0.000 2.443 154 V HA 0.360 4.480 4.120 0.000 0.000 0.293 154 V C -0.336 175.753 176.094 -0.010 0.000 1.021 154 V CA -0.550 61.757 62.300 0.012 0.000 0.848 154 V CB 2.072 33.840 31.823 -0.092 0.000 0.998 154 V HN 0.431 nan 8.190 nan 0.000 0.424 155 V N 7.205 127.107 119.914 -0.020 0.000 2.350 155 V HA 0.640 4.760 4.120 0.000 0.000 0.285 155 V C -0.562 175.504 176.094 -0.047 0.000 1.014 155 V CA -0.304 61.978 62.300 -0.029 0.000 0.831 155 V CB 1.363 33.181 31.823 -0.009 0.000 1.000 155 V HN 0.656 nan 8.190 nan 0.000 0.433 156 L N 3.574 124.767 121.223 -0.050 0.000 2.466 156 L HA 0.576 4.916 4.340 0.000 0.000 0.258 156 L C 0.231 177.097 176.870 -0.006 0.000 0.973 156 L CA -0.509 54.323 54.840 -0.013 0.000 0.826 156 L CB 1.778 43.842 42.059 0.007 0.000 1.372 156 L HN 0.548 nan 8.230 nan 0.000 0.409 157 N N 1.957 120.664 118.700 0.012 0.000 2.727 157 N HA -0.226 4.514 4.740 0.000 0.000 0.249 157 N C -0.142 175.335 175.510 -0.056 0.000 1.048 157 N CA 1.220 54.268 53.050 -0.004 0.000 0.714 157 N CB -0.792 37.709 38.487 0.024 0.000 0.959 157 N HN 0.803 nan 8.380 nan 0.000 0.544 158 D N -3.008 117.363 120.400 -0.049 0.000 3.046 158 D HA -0.226 4.414 4.640 0.000 0.000 0.210 158 D C -0.289 175.924 176.300 -0.145 0.000 1.124 158 D CA 1.193 55.154 54.000 -0.065 0.000 0.986 158 D CB -0.505 40.267 40.800 -0.047 0.000 1.118 158 D HN 0.534 nan 8.370 nan 0.000 0.416 159 R N 0.106 120.473 120.500 -0.222 0.000 2.668 159 R HA 0.698 5.038 4.340 0.000 0.000 0.279 159 R C 0.519 176.698 176.300 -0.203 0.000 0.976 159 R CA -0.703 55.151 56.100 -0.409 0.000 0.978 159 R CB 0.959 30.715 30.300 -0.907 0.000 1.133 159 R HN 0.093 nan 8.270 nan 0.000 0.484 160 I N 1.188 121.684 120.570 -0.123 0.000 2.464 160 I HA 0.317 4.487 4.170 0.000 0.000 0.277 160 I C 0.574 176.810 176.117 0.199 0.000 1.040 160 I CA -0.592 60.728 61.300 0.033 0.000 1.153 160 I CB 1.814 39.822 38.000 0.014 0.000 1.274 160 I HN 0.535 nan 8.210 nan 0.000 0.469 161 G N 3.010 111.948 108.800 0.229 0.000 2.412 161 G HA2 0.389 4.349 3.960 0.000 0.000 0.318 161 G HA3 0.389 4.349 3.960 0.000 0.000 0.318 161 G C -0.479 174.536 174.900 0.192 0.000 1.146 161 G CA -0.341 44.946 45.100 0.313 0.000 0.882 161 G HN 0.453 nan 8.290 nan 0.000 0.501 162 S N 0.156 115.973 115.700 0.196 0.000 2.545 162 S HA 0.410 4.880 4.470 0.000 0.000 0.275 162 S C 1.648 176.260 174.600 0.019 0.000 1.299 162 S CA 0.139 58.391 58.200 0.086 0.000 1.048 162 S CB 1.026 64.269 63.200 0.072 0.000 0.938 162 S HN 1.038 nan 8.310 nan 0.000 0.496 163 A N 4.721 127.527 122.820 -0.024 0.000 2.024 163 A HA -0.084 4.236 4.320 0.000 0.000 0.220 163 A C 2.061 179.623 177.584 -0.037 0.000 1.164 163 A CA 1.714 53.738 52.037 -0.021 0.000 0.643 163 A CB -0.526 18.475 19.000 0.000 0.000 0.806 163 A HN 0.836 nan 8.150 nan 0.000 0.451 164 R N -1.291 119.104 120.500 -0.174 0.000 2.115 164 R HA 0.023 4.363 4.340 0.000 0.000 0.226 164 R C 1.029 177.030 176.300 -0.499 0.000 1.100 164 R CA 1.742 57.586 56.100 -0.425 0.000 0.980 164 R CB -0.497 29.414 30.300 -0.648 0.000 0.875 164 R HN 0.474 nan 8.270 nan 0.000 0.445 165 F N -1.064 118.862 119.950 -0.040 0.000 2.537 165 F HA 0.342 4.869 4.527 0.000 0.000 0.277 165 F C 0.759 176.547 175.800 -0.020 0.000 1.013 165 F CA -0.958 57.016 58.000 -0.044 0.000 1.332 165 F CB -0.685 38.296 39.000 -0.030 0.000 1.108 165 F HN -0.178 nan 8.300 nan 0.000 0.679 166 I N 1.553 122.248 120.570 0.208 0.000 2.845 166 I HA 0.136 4.306 4.170 0.000 0.000 0.296 166 I C 0.408 176.652 176.117 0.212 0.000 1.216 166 I CA 0.236 61.661 61.300 0.208 0.000 1.438 166 I CB 0.080 38.216 38.000 0.226 0.000 1.342 166 I HN 0.270 nan 8.210 nan 0.000 0.577 167 S N 5.799 121.654 115.700 0.259 0.000 2.565 167 S HA 0.426 4.896 4.470 0.000 0.000 0.269 167 S C -0.743 173.853 174.600 -0.007 0.000 1.153 167 S CA -1.226 57.092 58.200 0.196 0.000 0.835 167 S CB 1.004 64.243 63.200 0.065 0.000 1.122 167 S HN 0.616 nan 8.310 nan 0.000 0.462 168 K N 1.415 121.640 120.400 -0.291 0.000 2.315 168 K HA 0.243 4.564 4.320 0.000 0.000 0.291 168 K C 1.186 177.590 176.600 -0.327 0.000 1.074 168 K CA 0.452 56.293 56.287 -0.743 0.000 0.936 168 K CB 0.077 32.184 32.500 -0.655 0.000 1.049 168 K HN 0.816 nan 8.250 nan 0.000 0.471 169 T N 0.516 114.908 114.554 -0.269 0.000 3.051 169 T HA 0.029 4.379 4.350 0.000 0.000 0.255 169 T C 0.605 175.236 174.700 -0.116 0.000 1.085 169 T CA -0.061 61.958 62.100 -0.134 0.000 1.109 169 T CB 0.082 68.903 68.868 -0.078 0.000 0.921 169 T HN 0.400 nan 8.240 nan 0.000 0.488 170 N N 0.018 118.630 118.700 -0.147 0.000 2.238 170 N HA 0.572 5.312 4.740 0.000 0.000 0.302 170 N C 1.021 176.466 175.510 -0.109 0.000 1.072 170 N CA 0.110 53.100 53.050 -0.100 0.000 0.792 170 N CB 2.163 40.609 38.487 -0.067 0.000 1.425 170 N HN 0.096 nan 8.380 nan 0.000 0.478 171 A N 2.101 124.876 122.820 -0.074 0.000 1.908 171 A HA -0.064 4.256 4.320 0.000 0.000 0.218 171 A C 1.263 178.818 177.584 -0.047 0.000 1.181 171 A CA 1.902 53.901 52.037 -0.062 0.000 0.627 171 A CB -0.076 18.895 19.000 -0.047 0.000 0.818 171 A HN 0.632 nan 8.150 nan 0.000 0.445 172 S N -1.959 113.719 115.700 -0.036 0.000 2.817 172 S HA 0.117 4.587 4.470 0.000 0.000 0.262 172 S C 0.532 175.129 174.600 -0.004 0.000 1.051 172 S CA 0.205 58.396 58.200 -0.016 0.000 1.185 172 S CB 0.260 63.454 63.200 -0.010 0.000 1.152 172 S HN 0.798 nan 8.310 nan 0.000 0.653 173 T N 0.323 114.871 114.554 -0.011 0.000 2.828 173 T HA 0.488 4.838 4.350 0.000 0.000 0.290 173 T C 1.287 176.003 174.700 0.027 0.000 1.019 173 T CA -0.590 61.513 62.100 0.006 0.000 1.031 173 T CB 0.489 69.358 68.868 0.002 0.000 1.001 173 T HN 0.064 nan 8.240 nan 0.000 0.531 174 L N 0.651 121.897 121.223 0.039 0.000 2.217 174 L HA 0.032 4.372 4.340 0.000 0.000 0.211 174 L C 1.916 178.839 176.870 0.089 0.000 1.107 174 L CA 1.172 56.050 54.840 0.063 0.000 0.783 174 L CB -0.404 41.683 42.059 0.048 0.000 0.919 174 L HN 0.815 nan 8.230 nan 0.000 0.442 175 D N -1.992 118.450 120.400 0.071 0.000 2.395 175 D HA -0.081 4.559 4.640 0.000 0.000 0.226 175 D C 1.616 177.975 176.300 0.099 0.000 1.146 175 D CA 0.256 54.313 54.000 0.095 0.000 0.830 175 D CB 0.007 40.851 40.800 0.073 0.000 0.958 175 D HN -0.029 nan 8.370 nan 0.000 0.501 176 T N -0.437 114.148 114.554 0.051 0.000 2.737 176 T HA -0.144 4.206 4.350 0.000 0.000 0.269 176 T C 0.301 174.919 174.700 -0.137 0.000 1.040 176 T CA 0.660 62.709 62.100 -0.084 0.000 1.142 176 T CB -0.541 68.199 68.868 -0.214 0.000 0.861 176 T HN 0.110 nan 8.240 nan 0.000 0.456 177 F N 2.739 122.746 119.950 0.095 0.000 2.462 177 F HA 0.422 4.949 4.527 0.000 0.000 0.360 177 F C 0.763 176.687 175.800 0.207 0.000 1.134 177 F CA -0.168 57.908 58.000 0.126 0.000 1.148 177 F CB 0.438 39.514 39.000 0.127 0.000 1.147 177 F HN 0.016 nan 8.300 nan 0.000 0.550 178 K N 1.881 122.416 120.400 0.225 0.000 2.399 178 K HA 0.923 5.243 4.320 0.000 0.000 0.260 178 K C -1.193 175.394 176.600 -0.022 0.000 1.049 178 K CA -1.475 54.869 56.287 0.095 0.000 0.890 178 K CB 2.273 34.796 32.500 0.040 0.000 1.430 178 K HN 0.346 nan 8.250 nan 0.000 0.459 179 A N 1.444 124.153 122.820 -0.185 0.000 2.969 179 A HA 0.331 4.651 4.320 0.000 0.000 0.303 179 A C -2.504 174.957 177.584 -0.206 0.000 1.198 179 A CA -1.005 50.940 52.037 -0.154 0.000 0.819 179 A CB 0.401 19.320 19.000 -0.135 0.000 1.385 179 A HN 0.381 nan 8.150 nan 0.000 0.479 180 P HA -0.201 nan 4.420 nan 0.000 0.217 180 P C 1.066 178.286 177.300 -0.135 0.000 1.151 180 P CA 1.519 64.547 63.100 -0.119 0.000 0.849 180 P CB 0.414 32.068 31.700 -0.076 0.000 0.787 181 E N -1.192 118.916 120.200 -0.153 0.000 2.447 181 E HA -0.016 4.334 4.350 0.000 0.000 0.195 181 E C 1.001 177.446 176.600 -0.258 0.000 1.028 181 E CA 0.669 56.968 56.400 -0.169 0.000 0.876 181 E CB 0.200 29.816 29.700 -0.140 0.000 0.885 181 E HN 0.395 nan 8.360 nan 0.000 0.500 182 E N -0.647 119.349 120.200 -0.339 0.000 2.536 182 E HA 0.255 4.605 4.350 0.000 0.000 0.220 182 E C 0.851 177.270 176.600 -0.301 0.000 0.876 182 E CA 0.462 56.584 56.400 -0.464 0.000 1.190 182 E CB 0.929 30.003 29.700 -1.043 0.000 1.191 182 E HN 0.168 nan 8.360 nan 0.000 0.557 183 G N 0.490 109.106 108.800 -0.306 0.000 2.569 183 G HA2 -0.307 3.653 3.960 0.000 0.000 0.259 183 G HA3 -0.307 3.653 3.960 0.000 0.000 0.259 183 G C -0.667 173.987 174.900 -0.410 0.000 1.263 183 G CA 0.000 44.878 45.100 -0.371 0.000 0.928 183 G HN 0.149 nan 8.290 nan 0.000 0.572 184 Y N -0.756 119.579 120.300 0.059 0.000 2.528 184 Y HA 0.633 5.183 4.550 0.000 0.000 0.335 184 Y C 1.658 177.630 175.900 0.119 0.000 1.093 184 Y CA -0.947 57.209 58.100 0.094 0.000 1.134 184 Y CB 1.458 39.962 38.460 0.074 0.000 1.253 184 Y HN 0.368 nan 8.280 nan 0.000 0.478 185 L N 1.067 122.488 121.223 0.331 0.000 2.109 185 L HA 0.151 4.491 4.340 0.000 0.000 0.207 185 L C 0.969 178.042 176.870 0.338 0.000 1.086 185 L CA 1.105 56.135 54.840 0.318 0.000 0.760 185 L CB -0.287 41.975 42.059 0.339 0.000 0.910 185 L HN 0.846 nan 8.230 nan 0.000 0.437 186 G N -1.126 107.796 108.800 0.204 0.000 2.559 186 G HA2 0.506 4.466 3.960 0.000 0.000 0.291 186 G HA3 0.506 4.466 3.960 0.000 0.000 0.291 186 G C -1.709 173.151 174.900 -0.068 0.000 1.424 186 G CA -0.014 45.075 45.100 -0.017 0.000 0.786 186 G HN -0.137 nan 8.290 nan 0.000 0.485 187 V N -2.356 117.510 119.914 -0.080 0.000 3.102 187 V HA 0.843 4.963 4.120 0.000 0.000 0.312 187 V C -0.595 175.488 176.094 -0.017 0.000 1.135 187 V CA -1.265 60.992 62.300 -0.070 0.000 1.022 187 V CB 1.959 33.754 31.823 -0.047 0.000 1.056 187 V HN 0.758 nan 8.190 nan 0.000 0.436 188 I N 3.849 124.409 120.570 -0.015 0.000 2.405 188 I HA 0.517 4.687 4.170 0.000 0.000 0.280 188 I C -1.096 175.066 176.117 0.076 0.000 1.027 188 I CA -0.259 61.061 61.300 0.033 0.000 1.161 188 I CB 1.272 39.276 38.000 0.006 0.000 1.300 188 I HN 0.380 nan 8.210 nan 0.000 0.463 189 I N 4.333 125.006 120.570 0.170 0.000 2.498 189 I HA 0.365 4.535 4.170 0.000 0.000 0.290 189 I C 1.010 177.231 176.117 0.174 0.000 1.032 189 I CA -0.574 60.807 61.300 0.135 0.000 1.073 189 I CB 1.422 39.458 38.000 0.059 0.000 1.251 189 I HN 0.802 nan 8.210 nan 0.000 0.426 190 G N 4.935 113.792 108.800 0.094 0.000 2.323 190 G HA2 -0.289 3.671 3.960 0.000 0.000 0.292 190 G HA3 -0.289 3.671 3.960 0.000 0.000 0.292 190 G C 0.508 175.458 174.900 0.084 0.000 1.040 190 G CA 0.913 46.061 45.100 0.079 0.000 0.942 190 G HN 0.951 nan 8.290 nan 0.000 0.506 191 D N -1.860 118.594 120.400 0.090 0.000 2.800 191 D HA -0.160 4.480 4.640 0.000 0.000 0.232 191 D C 0.446 176.784 176.300 0.064 0.000 1.137 191 D CA 2.124 56.193 54.000 0.115 0.000 0.718 191 D CB -0.859 40.004 40.800 0.105 0.000 1.084 191 D HN 0.913 nan 8.370 nan 0.000 0.432 192 K N -0.273 120.149 120.400 0.036 0.000 2.508 192 K HA 0.593 4.913 4.320 0.000 0.000 0.260 192 K C -0.294 176.194 176.600 -0.187 0.000 0.949 192 K CA -0.935 55.284 56.287 -0.114 0.000 0.834 192 K CB 1.728 34.104 32.500 -0.208 0.000 1.365 192 K HN -0.004 nan 8.250 nan 0.000 0.437 193 I N 2.421 122.799 120.570 -0.321 0.000 2.354 193 I HA 0.286 4.456 4.170 0.000 0.000 0.292 193 I C -1.102 174.737 176.117 -0.463 0.000 0.989 193 I CA -0.733 60.383 61.300 -0.307 0.000 1.188 193 I CB 0.712 38.566 38.000 -0.244 0.000 1.342 193 I HN 0.456 nan 8.210 nan 0.000 0.457 194 Y N 5.692 125.877 120.300 -0.191 0.000 2.447 194 Y HA 0.377 4.927 4.550 0.000 0.000 0.325 194 Y C -0.538 175.271 175.900 -0.152 0.000 0.976 194 Y CA -0.664 57.373 58.100 -0.105 0.000 1.280 194 Y CB 0.700 39.129 38.460 -0.051 0.000 1.104 194 Y HN 0.375 nan 8.280 nan 0.000 0.486 195 Y N 2.567 122.946 120.300 0.131 0.000 2.335 195 Y HA 0.104 4.654 4.550 0.000 0.000 0.331 195 Y C 1.181 177.151 175.900 0.116 0.000 1.094 195 Y CA 0.350 58.515 58.100 0.108 0.000 1.253 195 Y CB 1.131 39.632 38.460 0.068 0.000 1.203 195 Y HN 0.658 nan 8.280 nan 0.000 0.508 196 Q N 0.975 120.945 119.800 0.282 0.000 2.581 196 Q HA 0.115 4.455 4.340 0.000 0.000 0.222 196 Q C 0.099 176.198 176.000 0.166 0.000 0.904 196 Q CA 0.637 56.554 55.803 0.189 0.000 0.923 196 Q CB 0.752 29.582 28.738 0.154 0.000 1.117 196 Q HN 0.749 nan 8.270 nan 0.000 0.618 197 T N -1.146 113.519 114.554 0.185 0.000 2.907 197 T HA 0.692 5.042 4.350 0.000 0.000 0.290 197 T C -0.750 174.038 174.700 0.147 0.000 1.066 197 T CA -0.987 61.198 62.100 0.143 0.000 1.012 197 T CB 2.403 71.343 68.868 0.119 0.000 1.184 197 T HN -0.050 nan 8.240 nan 0.000 0.522 198 R N 0.251 120.820 120.500 0.115 0.000 2.670 198 R HA 0.544 4.884 4.340 0.000 0.000 0.289 198 R C -1.052 175.329 176.300 0.135 0.000 0.965 198 R CA -1.081 55.077 56.100 0.096 0.000 0.899 198 R CB 1.887 32.224 30.300 0.061 0.000 1.173 198 R HN 0.595 nan 8.270 nan 0.000 0.456 199 L N 2.504 123.800 121.223 0.121 0.000 2.477 199 L HA 0.043 4.383 4.340 0.000 0.000 0.272 199 L C 0.010 176.979 176.870 0.165 0.000 1.157 199 L CA 0.661 55.591 54.840 0.150 0.000 0.889 199 L CB 0.236 42.275 42.059 -0.033 0.000 1.158 199 L HN 0.513 nan 8.230 nan 0.000 0.473 200 D N 4.724 125.239 120.400 0.193 0.000 3.168 200 D HA 0.222 4.862 4.640 0.000 0.000 0.255 200 D C -0.599 175.779 176.300 0.131 0.000 1.314 200 D CA 0.046 54.133 54.000 0.144 0.000 0.900 200 D CB -0.022 40.852 40.800 0.124 0.000 1.072 200 D HN 0.363 nan 8.370 nan 0.000 0.487 201 K N -0.601 119.876 120.400 0.127 0.000 2.495 201 K HA 0.394 4.714 4.320 0.000 0.000 0.268 201 K C -0.764 175.860 176.600 0.040 0.000 1.008 201 K CA -0.989 55.341 56.287 0.072 0.000 0.882 201 K CB 1.759 34.301 32.500 0.071 0.000 1.443 201 K HN -0.198 nan 8.250 nan 0.000 0.447 202 V N 2.468 122.283 119.914 -0.165 0.000 2.555 202 V HA 0.247 4.367 4.120 0.000 0.000 0.286 202 V C -0.161 175.878 176.094 -0.092 0.000 1.044 202 V CA 0.014 62.111 62.300 -0.337 0.000 1.026 202 V CB 0.038 31.369 31.823 -0.819 0.000 0.981 202 V HN 0.952 nan 8.190 nan 0.000 0.480 203 H N 0.494 119.542 119.070 -0.036 0.000 2.948 203 H HA 0.603 5.159 4.556 0.000 0.000 0.315 203 H C 0.445 175.799 175.328 0.042 0.000 1.360 203 H CA -0.193 55.885 56.048 0.051 0.000 1.125 203 H CB 0.803 30.576 29.762 0.019 0.000 1.844 203 H HN 0.744 nan 8.280 nan 0.000 0.529 204 T N -2.014 112.663 114.554 0.206 0.000 12.544 204 T HA -0.421 3.929 4.350 0.000 0.000 0.384 204 T C 1.862 176.580 174.700 0.030 0.000 1.479 204 T CA 3.929 66.104 62.100 0.125 0.000 2.168 204 T CB -2.525 66.465 68.868 0.203 0.000 2.571 204 T HN 1.542 nan 8.240 nan 0.000 0.480 205 T N -0.003 114.548 114.554 -0.004 0.000 2.946 205 T HA -0.060 4.290 4.350 0.000 0.000 0.271 205 T C 1.819 176.488 174.700 -0.052 0.000 1.104 205 T CA 1.663 63.746 62.100 -0.027 0.000 1.114 205 T CB -0.457 68.393 68.868 -0.029 0.000 0.867 205 T HN 0.798 nan 8.240 nan 0.000 0.513 206 R N 0.563 121.006 120.500 -0.095 0.000 2.397 206 R HA 0.352 4.692 4.340 0.000 0.000 0.241 206 R C 0.688 176.975 176.300 -0.023 0.000 0.914 206 R CA -0.158 55.887 56.100 -0.091 0.000 1.071 206 R CB 0.493 30.695 30.300 -0.164 0.000 1.116 206 R HN 0.279 nan 8.270 nan 0.000 0.524 207 S N 0.511 116.241 115.700 0.050 0.000 2.565 207 S HA 0.105 4.575 4.470 0.000 0.000 0.274 207 S C 1.316 175.944 174.600 0.046 0.000 1.309 207 S CA -0.675 57.645 58.200 0.201 0.000 1.043 207 S CB 1.404 64.765 63.200 0.268 0.000 0.939 207 S HN 0.150 nan 8.310 nan 0.000 0.504 208 V N 2.649 122.518 119.914 -0.076 0.000 3.608 208 V HA 0.435 4.555 4.120 0.000 0.000 0.269 208 V C 0.059 175.922 176.094 -0.386 0.000 1.245 208 V CA 0.061 62.212 62.300 -0.248 0.000 1.138 208 V CB -1.092 30.567 31.823 -0.275 0.000 0.841 208 V HN 0.658 nan 8.190 nan 0.000 0.451 209 F N 2.470 122.300 119.950 -0.201 0.000 2.471 209 F HA 0.605 5.132 4.527 0.000 0.000 0.365 209 F C 0.286 175.965 175.800 -0.200 0.000 1.095 209 F CA -0.412 57.421 58.000 -0.279 0.000 1.174 209 F CB 0.408 39.137 39.000 -0.451 0.000 1.105 209 F HN 0.072 nan 8.300 nan 0.000 0.535 210 D N 2.709 123.107 120.400 -0.003 0.000 2.593 210 D HA 0.371 5.011 4.640 0.000 0.000 0.251 210 D C -0.152 176.142 176.300 -0.010 0.000 1.140 210 D CA -0.472 53.519 54.000 -0.016 0.000 0.855 210 D CB 1.846 42.634 40.800 -0.020 0.000 1.267 210 D HN 0.282 nan 8.370 nan 0.000 0.532 211 V N 1.342 121.252 119.914 -0.007 0.000 3.085 211 V HA 0.244 4.364 4.120 0.000 0.000 0.345 211 V C 1.357 177.475 176.094 0.040 0.000 1.397 211 V CA -0.099 62.214 62.300 0.021 0.000 1.165 211 V CB -0.026 31.824 31.823 0.045 0.000 1.153 211 V HN 0.444 nan 8.190 nan 0.000 0.495 212 T N 1.706 116.276 114.554 0.026 0.000 2.684 212 T HA -0.119 4.231 4.350 0.000 0.000 0.267 212 T C 1.305 176.020 174.700 0.026 0.000 1.036 212 T CA 2.326 64.442 62.100 0.027 0.000 1.148 212 T CB -0.323 68.555 68.868 0.017 0.000 0.863 212 T HN 0.567 nan 8.240 nan 0.000 0.436 213 N N 1.410 120.122 118.700 0.021 0.000 2.327 213 N HA 0.218 4.958 4.740 0.000 0.000 0.231 213 N C -0.982 174.541 175.510 0.023 0.000 1.130 213 N CA 0.015 53.076 53.050 0.019 0.000 0.845 213 N CB 0.500 38.995 38.487 0.013 0.000 1.073 213 N HN 0.201 nan 8.380 nan 0.000 0.496 214 V N 0.832 120.764 119.914 0.031 0.000 2.370 214 V HA 0.203 4.323 4.120 0.000 0.000 0.283 214 V C 0.457 176.575 176.094 0.039 0.000 1.023 214 V CA -0.550 61.771 62.300 0.036 0.000 0.857 214 V CB 2.066 33.915 31.823 0.044 0.000 0.985 214 V HN 0.011 nan 8.190 nan 0.000 0.443 215 D N 2.482 122.902 120.400 0.032 0.000 2.277 215 D HA 0.105 4.745 4.640 0.000 0.000 0.209 215 D C 0.711 177.029 176.300 0.029 0.000 0.970 215 D CA 0.856 54.873 54.000 0.028 0.000 0.874 215 D CB 0.599 41.412 40.800 0.021 0.000 0.982 215 D HN 0.472 nan 8.370 nan 0.000 0.504 216 K N 0.515 120.934 120.400 0.032 0.000 2.482 216 K HA 0.410 4.730 4.320 0.000 0.000 0.251 216 K C -1.231 175.394 176.600 0.041 0.000 0.936 216 K CA -0.502 55.805 56.287 0.033 0.000 0.791 216 K CB 1.636 34.152 32.500 0.027 0.000 1.213 216 K HN -0.143 nan 8.250 nan 0.000 0.428 217 L N 4.211 125.463 121.223 0.047 0.000 2.360 217 L HA 0.498 4.838 4.340 0.000 0.000 0.271 217 L C -1.956 174.942 176.870 0.046 0.000 1.057 217 L CA -2.260 52.613 54.840 0.055 0.000 0.803 217 L CB 1.090 43.199 42.059 0.084 0.000 1.207 217 L HN 0.576 nan 8.230 nan 0.000 0.445 218 P HA 0.117 nan 4.420 nan 0.000 0.269 218 P C -0.933 176.395 177.300 0.046 0.000 1.209 218 P CA -0.331 62.795 63.100 0.044 0.000 0.776 218 P CB 0.634 32.361 31.700 0.043 0.000 0.876 219 A N 2.577 125.426 122.820 0.048 0.000 2.366 219 A HA 0.482 4.802 4.320 0.000 0.000 0.272 219 A C -0.404 177.212 177.584 0.052 0.000 1.135 219 A CA -0.159 51.906 52.037 0.047 0.000 0.804 219 A CB 0.035 19.064 19.000 0.048 0.000 1.064 219 A HN 0.372 nan 8.150 nan 0.000 0.499 220 V N 3.835 123.779 119.914 0.050 0.000 2.577 220 V HA 0.335 4.455 4.120 0.000 0.000 0.303 220 V C -1.021 175.102 176.094 0.049 0.000 1.042 220 V CA -0.843 61.492 62.300 0.058 0.000 0.872 220 V CB 1.899 33.763 31.823 0.069 0.000 0.998 220 V HN 0.934 nan 8.190 nan 0.000 0.423 221 D N 3.318 123.747 120.400 0.047 0.000 2.268 221 D HA 0.667 5.307 4.640 0.000 0.000 0.249 221 D C -0.463 175.863 176.300 0.043 0.000 1.008 221 D CA -0.211 53.807 54.000 0.031 0.000 0.939 221 D CB 2.278 43.084 40.800 0.010 0.000 1.170 221 D HN 0.361 nan 8.370 nan 0.000 0.468 222 I N 1.523 122.114 120.570 0.036 0.000 2.410 222 I HA 0.346 4.516 4.170 0.000 0.000 0.286 222 I C -0.447 175.700 176.117 0.050 0.000 1.009 222 I CA -0.573 60.760 61.300 0.056 0.000 1.111 222 I CB 1.374 39.412 38.000 0.064 0.000 1.262 222 I HN 0.063 nan 8.210 nan 0.000 0.443 223 I N 6.178 126.783 120.570 0.058 0.000 2.362 223 I HA 0.260 4.430 4.170 0.000 0.000 0.289 223 I C -0.575 175.650 176.117 0.179 0.000 0.994 223 I CA -0.800 60.527 61.300 0.044 0.000 1.158 223 I CB 1.374 39.239 38.000 -0.225 0.000 1.315 223 I HN 0.438 nan 8.210 nan 0.000 0.451 224 Y N 4.637 124.993 120.300 0.093 0.000 2.397 224 Y HA 0.437 4.987 4.550 0.000 0.000 0.335 224 Y C 0.790 176.826 175.900 0.227 0.000 1.213 224 Y CA -0.058 58.123 58.100 0.134 0.000 1.391 224 Y CB 1.308 39.875 38.460 0.178 0.000 1.293 224 Y HN 0.552 nan 8.280 nan 0.000 0.557 225 G N 5.255 113.885 108.800 -0.283 0.000 2.370 225 G HA2 0.495 4.455 3.960 0.000 0.000 0.317 225 G HA3 0.495 4.455 3.960 0.000 0.000 0.317 225 G C -1.985 172.908 174.900 -0.013 0.000 1.162 225 G CA -0.364 44.661 45.100 -0.124 0.000 0.922 225 G HN 0.702 nan 8.290 nan 0.000 0.454 226 Y N -1.215 119.099 120.300 0.024 0.000 2.725 226 Y HA 0.547 5.097 4.550 0.000 0.000 0.333 226 Y C -0.189 175.747 175.900 0.060 0.000 1.242 226 Y CA -1.637 56.495 58.100 0.053 0.000 1.059 226 Y CB 0.643 39.197 38.460 0.157 0.000 1.306 226 Y HN 0.454 nan 8.280 nan 0.000 0.454 227 Q N 1.566 121.498 119.800 0.220 0.000 2.330 227 Q HA 0.120 4.460 4.340 0.000 0.000 0.279 227 Q C -0.748 175.316 176.000 0.106 0.000 1.024 227 Q CA 1.043 56.915 55.803 0.115 0.000 0.900 227 Q CB 0.095 28.904 28.738 0.118 0.000 1.221 227 Q HN 0.730 nan 8.270 nan 0.000 0.396 228 D N 1.315 121.724 120.400 0.015 0.000 2.870 228 D HA -0.137 4.504 4.640 0.000 0.000 0.228 228 D C -0.771 175.474 176.300 -0.091 0.000 1.147 228 D CA 1.143 55.146 54.000 0.005 0.000 0.757 228 D CB -1.027 39.819 40.800 0.077 0.000 1.091 228 D HN 0.714 nan 8.370 nan 0.000 0.429 229 D N 0.330 120.543 120.400 -0.312 0.000 2.450 229 D HA 0.171 4.811 4.640 0.000 0.000 0.247 229 D C -2.182 173.938 176.300 -0.299 0.000 1.162 229 D CA -1.059 52.584 54.000 -0.595 0.000 0.879 229 D CB 0.425 40.773 40.800 -0.754 0.000 1.163 229 D HN 0.086 nan 8.370 nan 0.000 0.472 230 P HA 0.048 nan 4.420 nan 0.000 0.271 230 P C 0.315 177.412 177.300 -0.338 0.000 1.216 230 P CA -0.131 62.675 63.100 -0.490 0.000 0.771 230 P CB 1.157 32.203 31.700 -1.090 0.000 0.864 231 E N 2.732 122.824 120.200 -0.180 0.000 2.299 231 E HA -0.159 4.191 4.350 0.000 0.000 0.193 231 E C 1.142 177.818 176.600 0.127 0.000 0.998 231 E CA 0.496 56.924 56.400 0.046 0.000 0.851 231 E CB -0.290 29.424 29.700 0.023 0.000 0.795 231 E HN 0.545 nan 8.360 nan 0.000 0.492 232 Y N -1.190 119.185 120.300 0.125 0.000 2.574 232 Y HA -0.018 4.532 4.550 0.000 0.000 0.294 232 Y C 1.827 177.781 175.900 0.090 0.000 1.142 232 Y CA 0.276 58.436 58.100 0.101 0.000 1.314 232 Y CB -0.362 38.140 38.460 0.070 0.000 0.991 232 Y HN 0.008 nan 8.280 nan 0.000 0.555 233 M N -0.428 119.152 119.600 -0.034 0.000 2.229 233 M HA -0.127 4.353 4.480 0.000 0.000 0.264 233 M C 1.457 177.703 176.300 -0.090 0.000 1.063 233 M CA 1.377 56.634 55.300 -0.072 0.000 1.114 233 M CB -1.250 31.201 32.600 -0.248 0.000 1.387 233 M HN 0.439 nan 8.290 nan 0.000 0.420 234 Y N 0.932 121.243 120.300 0.018 0.000 2.220 234 Y HA -0.180 4.370 4.550 0.000 0.000 0.291 234 Y C 2.239 178.172 175.900 0.055 0.000 1.129 234 Y CA 1.057 59.171 58.100 0.024 0.000 1.161 234 Y CB -0.627 37.822 38.460 -0.018 0.000 0.997 234 Y HN 0.265 nan 8.280 nan 0.000 0.522 235 D N -0.054 120.485 120.400 0.232 0.000 2.144 235 D HA -0.173 4.467 4.640 0.000 0.000 0.199 235 D C 2.209 178.606 176.300 0.163 0.000 0.984 235 D CA 1.361 55.465 54.000 0.173 0.000 0.834 235 D CB -0.493 40.408 40.800 0.169 0.000 0.955 235 D HN 0.355 nan 8.370 nan 0.000 0.465 236 A N 0.342 123.266 122.820 0.175 0.000 1.930 236 A HA -0.116 4.204 4.320 0.000 0.000 0.217 236 A C 2.405 180.116 177.584 0.212 0.000 1.175 236 A CA 1.545 53.699 52.037 0.194 0.000 0.627 236 A CB -0.380 18.713 19.000 0.155 0.000 0.815 236 A HN 0.150 nan 8.150 nan 0.000 0.443 237 S N -0.234 115.546 115.700 0.133 0.000 2.387 237 S HA -0.025 4.445 4.470 0.000 0.000 0.226 237 S C 1.767 176.453 174.600 0.143 0.000 1.026 237 S CA 1.200 59.470 58.200 0.116 0.000 0.972 237 S CB -0.406 62.837 63.200 0.071 0.000 0.814 237 S HN 0.557 nan 8.310 nan 0.000 0.477 238 I N 1.305 121.956 120.570 0.136 0.000 2.202 238 I HA -0.152 4.018 4.170 0.000 0.000 0.242 238 I C 2.330 178.500 176.117 0.088 0.000 1.091 238 I CA 0.945 62.308 61.300 0.106 0.000 1.368 238 I CB -0.258 37.799 38.000 0.094 0.000 1.058 238 I HN 0.105 nan 8.210 nan 0.000 0.410 239 K N 0.354 120.809 120.400 0.092 0.000 2.147 239 K HA -0.177 4.143 4.320 0.000 0.000 0.205 239 K C 1.616 178.164 176.600 -0.088 0.000 1.049 239 K CA 1.553 57.841 56.287 0.001 0.000 0.936 239 K CB -0.589 31.898 32.500 -0.023 0.000 0.722 239 K HN 0.466 nan 8.250 nan 0.000 0.446 240 H N -0.641 118.451 119.070 0.036 0.000 2.536 240 H HA 0.186 4.742 4.556 0.000 0.000 0.276 240 H C 0.599 175.946 175.328 0.032 0.000 1.019 240 H CA 0.451 56.518 56.048 0.032 0.000 1.159 240 H CB 0.029 29.809 29.762 0.031 0.000 1.373 240 H HN 0.333 nan 8.280 nan 0.000 0.584 241 G N 1.534 110.396 108.800 0.104 0.000 2.371 241 G HA2 -0.273 3.687 3.960 0.000 0.000 0.299 241 G HA3 -0.273 3.687 3.960 0.000 0.000 0.299 241 G C 0.439 175.389 174.900 0.082 0.000 1.014 241 G CA 0.379 45.524 45.100 0.076 0.000 1.097 241 G HN 0.481 nan 8.290 nan 0.000 0.512 242 V N -2.836 117.134 119.914 0.093 0.000 3.003 242 V HA 0.608 4.728 4.120 0.000 0.000 0.305 242 V C 1.341 177.477 176.094 0.071 0.000 1.078 242 V CA -0.167 62.180 62.300 0.079 0.000 1.083 242 V CB 1.374 33.243 31.823 0.077 0.000 1.039 242 V HN 0.124 nan 8.190 nan 0.000 0.481 243 K N 2.173 122.613 120.400 0.066 0.000 2.262 243 K HA 0.322 4.642 4.320 0.000 0.000 0.200 243 K C 0.692 177.336 176.600 0.072 0.000 1.049 243 K CA 1.115 57.441 56.287 0.064 0.000 0.979 243 K CB 0.317 32.853 32.500 0.060 0.000 0.773 243 K HN 1.003 nan 8.250 nan 0.000 0.474 244 G N 0.475 109.321 108.800 0.076 0.000 2.690 244 G HA2 0.665 4.625 3.960 0.000 0.000 0.293 244 G HA3 0.665 4.625 3.960 0.000 0.000 0.293 244 G C -1.350 173.603 174.900 0.089 0.000 1.399 244 G CA -0.631 44.521 45.100 0.086 0.000 0.890 244 G HN -0.014 nan 8.290 nan 0.000 0.485 245 I N 0.849 121.478 120.570 0.098 0.000 2.499 245 I HA 0.323 4.493 4.170 0.000 0.000 0.288 245 I C -0.617 175.572 176.117 0.120 0.000 1.048 245 I CA -1.036 60.328 61.300 0.107 0.000 1.062 245 I CB 2.458 40.538 38.000 0.134 0.000 1.238 245 I HN 0.120 nan 8.210 nan 0.000 0.426 246 V N 6.233 126.218 119.914 0.117 0.000 2.370 246 V HA 0.184 4.304 4.120 0.000 0.000 0.279 246 V C -0.784 175.408 176.094 0.163 0.000 1.029 246 V CA -0.594 61.780 62.300 0.123 0.000 0.870 246 V CB 1.252 33.140 31.823 0.108 0.000 0.984 246 V HN 0.491 nan 8.190 nan 0.000 0.451 247 Y N 4.994 125.314 120.300 0.033 0.000 2.454 247 Y HA 0.600 5.151 4.550 0.000 0.000 0.345 247 Y C 0.599 176.497 175.900 -0.003 0.000 0.970 247 Y CA -1.291 56.829 58.100 0.033 0.000 1.204 247 Y CB 0.879 39.379 38.460 0.066 0.000 1.122 247 Y HN 0.680 nan 8.280 nan 0.000 0.514 248 A N 6.025 128.622 122.820 -0.371 0.000 3.026 248 A HA 0.432 4.752 4.320 0.000 0.000 0.272 248 A C 0.948 177.996 177.584 -0.894 0.000 1.782 248 A CA 0.242 52.009 52.037 -0.449 0.000 1.451 248 A CB -1.303 17.587 19.000 -0.183 0.000 1.081 248 A HN 0.975 nan 8.150 nan 0.000 0.611 249 G N 0.799 108.919 108.800 -1.134 0.000 2.606 249 G HA2 0.420 4.380 3.960 0.000 0.000 0.252 249 G HA3 0.420 4.380 3.960 0.000 0.000 0.252 249 G C 0.224 174.842 174.900 -0.471 0.000 1.206 249 G CA -0.711 43.735 45.100 -1.091 0.000 0.861 249 G HN 0.612 nan 8.290 nan 0.000 0.561 250 M N 1.664 121.110 119.600 -0.256 0.000 2.217 250 M HA 0.335 4.815 4.480 0.000 0.000 0.352 250 M C 1.367 177.617 176.300 -0.085 0.000 1.376 250 M CA 1.279 56.496 55.300 -0.138 0.000 1.107 250 M CB 0.532 33.104 32.600 -0.047 0.000 1.723 250 M HN 1.093 nan 8.290 nan 0.000 0.461 251 G N 2.755 111.508 108.800 -0.078 0.000 2.596 251 G HA2 -0.297 3.663 3.960 0.000 0.000 0.304 251 G HA3 -0.297 3.663 3.960 0.000 0.000 0.304 251 G C 0.137 175.006 174.900 -0.051 0.000 1.189 251 G CA 0.063 45.134 45.100 -0.048 0.000 0.986 251 G HN 1.074 nan 8.290 nan 0.000 0.548 252 A N 0.882 123.686 122.820 -0.026 0.000 3.215 252 A HA 0.673 4.993 4.320 0.000 0.000 0.269 252 A C 1.824 179.406 177.584 -0.004 0.000 1.517 252 A CA 1.341 53.368 52.037 -0.017 0.000 1.221 252 A CB -1.062 17.937 19.000 -0.001 0.000 1.160 252 A HN 2.812 nan 8.150 nan 0.000 0.620 253 G N 0.333 109.116 108.800 -0.028 0.000 2.198 253 G HA2 -0.240 3.720 3.960 0.000 0.000 0.260 253 G HA3 -0.240 3.720 3.960 0.000 0.000 0.260 253 G C 0.350 175.351 174.900 0.169 0.000 1.025 253 G CA 0.417 45.539 45.100 0.036 0.000 0.769 253 G HN 0.809 nan 8.290 nan 0.000 0.507 254 S N -0.574 115.189 115.700 0.104 0.000 2.549 254 S HA 0.478 4.948 4.470 0.000 0.000 0.283 254 S C 0.724 175.440 174.600 0.193 0.000 1.320 254 S CA 0.103 58.366 58.200 0.105 0.000 1.058 254 S CB 1.820 65.047 63.200 0.045 0.000 0.882 254 S HN 1.527 nan 8.310 nan 0.000 0.498 255 V N 1.185 121.148 119.914 0.082 0.000 2.630 255 V HA 0.805 4.925 4.120 0.000 0.000 0.305 255 V C 0.327 176.396 176.094 -0.041 0.000 1.046 255 V CA -1.012 61.277 62.300 -0.019 0.000 0.934 255 V CB 1.389 33.085 31.823 -0.212 0.000 1.003 255 V HN 0.875 nan 8.190 nan 0.000 0.451 256 S N 3.080 118.746 115.700 -0.058 0.000 2.655 256 S HA 0.387 4.857 4.470 0.000 0.000 0.265 256 S C 0.809 175.352 174.600 -0.095 0.000 1.240 256 S CA -0.298 57.866 58.200 -0.061 0.000 0.986 256 S CB 0.799 63.963 63.200 -0.060 0.000 0.985 256 S HN 0.791 nan 8.310 nan 0.000 0.562 257 K N 0.397 120.752 120.400 -0.076 0.000 2.152 257 K HA -0.083 4.237 4.320 0.000 0.000 0.206 257 K C 2.384 178.918 176.600 -0.109 0.000 1.048 257 K CA 1.377 57.615 56.287 -0.082 0.000 0.933 257 K CB -0.209 32.258 32.500 -0.055 0.000 0.721 257 K HN 0.524 nan 8.250 nan 0.000 0.447 258 R N -0.232 120.203 120.500 -0.108 0.000 2.093 258 R HA -0.022 4.318 4.340 0.000 0.000 0.224 258 R C 2.502 178.675 176.300 -0.212 0.000 1.101 258 R CA 1.114 57.141 56.100 -0.122 0.000 0.979 258 R CB -0.301 29.947 30.300 -0.086 0.000 0.877 258 R HN 0.261 nan 8.270 nan 0.000 0.441 259 G N 0.872 109.535 108.800 -0.228 0.000 2.421 259 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 259 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 259 G C 1.037 175.623 174.900 -0.523 0.000 1.143 259 G CA 0.746 45.608 45.100 -0.397 0.000 0.784 259 G HN 0.222 nan 8.290 nan 0.000 0.541 260 D N 1.150 121.351 120.400 -0.333 0.000 2.117 260 D HA 0.004 4.644 4.640 0.000 0.000 0.197 260 D C 2.693 178.823 176.300 -0.284 0.000 0.987 260 D CA 1.364 55.199 54.000 -0.275 0.000 0.829 260 D CB -0.377 40.320 40.800 -0.172 0.000 0.961 260 D HN 0.213 nan 8.370 nan 0.000 0.460 261 A N -0.050 122.614 122.820 -0.259 0.000 1.929 261 A HA 0.115 4.435 4.320 0.000 0.000 0.216 261 A C 2.350 179.751 177.584 -0.305 0.000 1.176 261 A CA 1.766 53.672 52.037 -0.219 0.000 0.628 261 A CB -1.034 17.877 19.000 -0.148 0.000 0.816 261 A HN 0.349 nan 8.150 nan 0.000 0.444 262 G N -0.119 108.366 108.800 -0.525 0.000 2.408 262 G HA2 -0.126 3.834 3.960 0.000 0.000 0.217 262 G HA3 -0.126 3.834 3.960 0.000 0.000 0.217 262 G C 1.501 175.893 174.900 -0.846 0.000 1.150 262 G CA 1.059 45.665 45.100 -0.824 0.000 0.776 262 G HN 0.465 nan 8.290 nan 0.000 0.542 263 I N -0.084 120.011 120.570 -0.792 0.000 2.233 263 I HA -0.066 4.104 4.170 0.000 0.000 0.243 263 I C 2.984 178.973 176.117 -0.212 0.000 1.093 263 I CA 0.648 61.699 61.300 -0.415 0.000 1.380 263 I CB -0.153 37.630 38.000 -0.361 0.000 1.067 263 I HN 0.072 nan 8.210 nan 0.000 0.413 264 R N 0.730 121.106 120.500 -0.206 0.000 2.120 264 R HA -0.183 4.157 4.340 0.000 0.000 0.234 264 R C 2.261 178.508 176.300 -0.088 0.000 1.123 264 R CA 1.086 57.113 56.100 -0.123 0.000 0.975 264 R CB -0.251 29.981 30.300 -0.114 0.000 0.866 264 R HN 0.302 nan 8.270 nan 0.000 0.446 265 K N 0.717 121.055 120.400 -0.103 0.000 2.103 265 K HA -0.055 4.265 4.320 0.000 0.000 0.204 265 K C 2.007 178.596 176.600 -0.019 0.000 1.052 265 K CA 1.162 57.417 56.287 -0.053 0.000 0.945 265 K CB 0.006 32.476 32.500 -0.050 0.000 0.722 265 K HN 0.140 nan 8.250 nan 0.000 0.443 266 A N 1.282 124.093 122.820 -0.016 0.000 1.930 266 A HA -0.135 4.185 4.320 0.000 0.000 0.217 266 A C 1.743 179.340 177.584 0.021 0.000 1.175 266 A CA 1.365 53.421 52.037 0.033 0.000 0.627 266 A CB -0.338 18.710 19.000 0.081 0.000 0.815 266 A HN 0.421 nan 8.150 nan 0.000 0.443 267 E N 0.402 120.600 120.200 -0.004 0.000 2.150 267 E HA -0.133 4.217 4.350 0.000 0.000 0.193 267 E C 2.174 178.775 176.600 0.002 0.000 0.985 267 E CA 1.263 57.663 56.400 -0.001 0.000 0.814 267 E CB -0.165 29.524 29.700 -0.018 0.000 0.752 267 E HN 0.790 nan 8.360 nan 0.000 0.466 268 S N 0.607 116.304 115.700 -0.004 0.000 2.515 268 S HA -0.012 4.458 4.470 0.000 0.000 0.231 268 S C 1.519 176.124 174.600 0.009 0.000 0.987 268 S CA 0.545 58.745 58.200 -0.001 0.000 0.936 268 S CB 0.104 63.299 63.200 -0.008 0.000 0.766 268 S HN 0.013 nan 8.310 nan 0.000 0.528 269 K N 0.785 121.194 120.400 0.016 0.000 2.387 269 K HA 0.314 4.634 4.320 0.000 0.000 0.198 269 K C 1.315 177.932 176.600 0.028 0.000 1.022 269 K CA 0.537 56.838 56.287 0.023 0.000 1.128 269 K CB -0.051 32.468 32.500 0.031 0.000 0.853 269 K HN 0.554 nan 8.250 nan 0.000 0.523 270 G N 1.732 110.548 108.800 0.027 0.000 2.157 270 G HA2 -0.247 3.713 3.960 0.000 0.000 0.248 270 G HA3 -0.247 3.713 3.960 0.000 0.000 0.248 270 G C 0.165 175.089 174.900 0.041 0.000 0.979 270 G CA -0.180 44.939 45.100 0.031 0.000 0.650 270 G HN 0.289 nan 8.290 nan 0.000 0.529 271 I N 1.346 121.942 120.570 0.044 0.000 2.441 271 I HA 0.319 4.489 4.170 0.000 0.000 0.287 271 I C 0.818 176.967 176.117 0.053 0.000 1.049 271 I CA -0.713 60.620 61.300 0.055 0.000 1.381 271 I CB 1.435 39.474 38.000 0.065 0.000 1.409 271 I HN -0.126 nan 8.210 nan 0.000 0.523 272 V N 7.693 127.645 119.914 0.064 0.000 2.432 272 V HA 0.184 4.304 4.120 0.000 0.000 0.271 272 V C 0.224 176.355 176.094 0.062 0.000 1.046 272 V CA -0.446 61.892 62.300 0.063 0.000 0.945 272 V CB 1.236 33.111 31.823 0.086 0.000 0.992 272 V HN 0.395 nan 8.190 nan 0.000 0.471 273 V N 6.010 125.948 119.914 0.039 0.000 2.435 273 V HA 0.499 4.619 4.120 0.000 0.000 0.290 273 V C -0.131 175.959 176.094 -0.007 0.000 1.030 273 V CA -0.561 61.763 62.300 0.040 0.000 0.881 273 V CB 1.926 33.772 31.823 0.038 0.000 0.983 273 V HN 0.588 nan 8.190 nan 0.000 0.445 274 V N 5.471 125.377 119.914 -0.013 0.000 2.444 274 V HA 0.469 4.589 4.120 0.000 0.000 0.294 274 V C 0.082 176.158 176.094 -0.030 0.000 1.022 274 V CA -0.834 61.386 62.300 -0.134 0.000 0.850 274 V CB 1.798 33.436 31.823 -0.309 0.000 0.992 274 V HN 0.799 nan 8.190 nan 0.000 0.426 275 R N 2.692 123.176 120.500 -0.025 0.000 2.220 275 R HA 0.479 4.819 4.340 0.000 0.000 0.340 275 R C 0.296 176.593 176.300 -0.005 0.000 1.076 275 R CA 0.021 56.177 56.100 0.094 0.000 0.920 275 R CB 1.299 31.685 30.300 0.144 0.000 1.062 275 R HN 0.748 nan 8.270 nan 0.000 0.469 276 S N 1.302 116.985 115.700 -0.028 0.000 2.561 276 S HA 0.470 4.940 4.470 0.000 0.000 0.282 276 S C -0.348 174.178 174.600 -0.123 0.000 1.123 276 S CA -0.493 57.672 58.200 -0.058 0.000 1.011 276 S CB 1.399 64.583 63.200 -0.027 0.000 1.244 276 S HN 0.448 nan 8.310 nan 0.000 0.503 277 S N -1.005 114.627 115.700 -0.114 0.000 2.541 277 S HA 0.429 4.899 4.470 0.000 0.000 0.280 277 S C 0.357 174.870 174.600 -0.145 0.000 1.112 277 S CA -0.761 57.351 58.200 -0.146 0.000 0.925 277 S CB 1.214 64.365 63.200 -0.081 0.000 1.067 277 S HN 0.741 nan 8.310 nan 0.000 0.479 278 R N 1.732 122.106 120.500 -0.210 0.000 2.276 278 R HA 0.061 4.401 4.340 0.000 0.000 0.196 278 R C 1.569 177.837 176.300 -0.053 0.000 0.961 278 R CA 1.287 57.291 56.100 -0.161 0.000 1.024 278 R CB -1.112 28.944 30.300 -0.407 0.000 0.940 278 R HN 0.680 nan 8.270 nan 0.000 0.480 279 T N -2.414 112.102 114.554 -0.063 0.000 2.720 279 T HA -0.018 4.332 4.350 0.000 0.000 0.268 279 T C 1.776 176.466 174.700 -0.015 0.000 1.037 279 T CA 1.583 63.663 62.100 -0.032 0.000 1.144 279 T CB -0.350 68.497 68.868 -0.035 0.000 0.864 279 T HN 0.530 nan 8.240 nan 0.000 0.444 280 G N 0.285 109.076 108.800 -0.016 0.000 2.284 280 G HA2 0.008 3.968 3.960 0.000 0.000 0.201 280 G HA3 0.008 3.968 3.960 0.000 0.000 0.201 280 G C 0.307 175.199 174.900 -0.012 0.000 0.998 280 G CA 0.336 45.429 45.100 -0.010 0.000 0.651 280 G HN 1.673 nan 8.290 nan 0.000 0.489 281 S N -1.330 114.361 115.700 -0.015 0.000 2.636 281 S HA 0.926 5.396 4.470 0.000 0.000 0.268 281 S C 0.287 174.880 174.600 -0.012 0.000 1.159 281 S CA 0.661 58.852 58.200 -0.014 0.000 0.815 281 S CB 1.646 64.829 63.200 -0.028 0.000 1.130 281 S HN 2.507 nan 8.310 nan 0.000 0.471 282 G N -0.077 108.718 108.800 -0.009 0.000 2.655 282 G HA2 0.130 4.090 3.960 0.000 0.000 0.680 282 G HA3 0.130 4.090 3.960 0.000 0.000 0.680 282 G C -1.302 173.608 174.900 0.017 0.000 1.302 282 G CA -0.482 44.617 45.100 -0.003 0.000 0.872 282 G HN 1.096 nan 8.290 nan 0.000 0.540 283 I N 0.419 121.003 120.570 0.023 0.000 2.359 283 I HA 0.407 4.577 4.170 0.000 0.000 0.294 283 I C 0.715 176.854 176.117 0.037 0.000 0.987 283 I CA -0.698 60.629 61.300 0.045 0.000 1.225 283 I CB 1.299 39.332 38.000 0.054 0.000 1.366 283 I HN 0.363 nan 8.210 nan 0.000 0.466 284 V N 9.014 128.953 119.914 0.043 0.000 2.334 284 V HA 0.244 4.364 4.120 0.000 0.000 0.267 284 V C -1.886 174.241 176.094 0.055 0.000 1.040 284 V CA -1.329 60.989 62.300 0.031 0.000 0.866 284 V CB 0.991 32.821 31.823 0.011 0.000 1.019 284 V HN 0.602 nan 8.190 nan 0.000 0.468 285 P HA 0.350 nan 4.420 nan 0.000 0.277 285 P C -2.668 174.667 177.300 0.058 0.000 1.240 285 P CA -1.967 61.169 63.100 0.061 0.000 0.798 285 P CB 0.354 32.076 31.700 0.037 0.000 0.979 286 P HA 0.147 nan 4.420 nan 0.000 0.268 286 P C -0.709 176.610 177.300 0.031 0.000 1.205 286 P CA 0.649 63.786 63.100 0.060 0.000 0.771 286 P CB 0.348 32.090 31.700 0.071 0.000 0.858 287 D N 1.155 121.567 120.400 0.021 0.000 2.613 287 D HA 0.346 4.986 4.640 0.000 0.000 0.230 287 D C 0.541 176.843 176.300 0.003 0.000 1.365 287 D CA -0.642 53.364 54.000 0.010 0.000 0.976 287 D CB 1.249 42.054 40.800 0.008 0.000 1.415 287 D HN 0.204 nan 8.370 nan 0.000 0.589 288 A N 2.361 125.181 122.820 0.001 0.000 2.209 288 A HA 0.207 4.527 4.320 0.000 0.000 0.212 288 A C 1.787 179.364 177.584 -0.010 0.000 1.158 288 A CA 1.331 53.366 52.037 -0.003 0.000 0.742 288 A CB -0.140 18.859 19.000 -0.002 0.000 0.790 288 A HN 0.542 nan 8.150 nan 0.000 0.472 289 G N -1.239 107.554 108.800 -0.011 0.000 2.539 289 G HA2 0.166 4.126 3.960 0.000 0.000 0.215 289 G HA3 0.166 4.126 3.960 0.000 0.000 0.215 289 G C 0.734 175.618 174.900 -0.026 0.000 1.141 289 G CA -0.031 45.059 45.100 -0.017 0.000 0.806 289 G HN 0.582 nan 8.290 nan 0.000 0.533 290 Q N 0.663 120.448 119.800 -0.025 0.000 2.266 290 Q HA 0.369 4.709 4.340 0.000 0.000 0.261 290 Q C -2.465 173.509 176.000 -0.044 0.000 0.985 290 Q CA -2.098 53.682 55.803 -0.038 0.000 0.873 290 Q CB 2.363 31.084 28.738 -0.028 0.000 1.306 290 Q HN 0.101 nan 8.270 nan 0.000 0.447 291 P HA 0.296 nan 4.420 nan 0.000 0.276 291 P C -0.025 177.239 177.300 -0.060 0.000 1.261 291 P CA 0.192 63.252 63.100 -0.067 0.000 0.800 291 P CB 0.659 32.301 31.700 -0.096 0.000 1.066 292 G N -0.656 108.115 108.800 -0.048 0.000 2.746 292 G HA2 -0.124 3.836 3.960 0.000 0.000 0.685 292 G HA3 -0.124 3.836 3.960 0.000 0.000 0.685 292 G C -0.824 174.050 174.900 -0.044 0.000 1.350 292 G CA -0.612 44.463 45.100 -0.041 0.000 0.837 292 G HN 0.541 nan 8.290 nan 0.000 0.564 293 L N -0.674 120.506 121.223 -0.072 0.000 2.472 293 L HA 0.765 5.106 4.340 0.000 0.000 0.256 293 L C 1.170 177.945 176.870 -0.159 0.000 1.111 293 L CA -0.931 53.842 54.840 -0.113 0.000 0.800 293 L CB 1.219 43.177 42.059 -0.168 0.000 1.286 293 L HN 0.974 nan 8.230 nan 0.000 0.479 294 V N -2.114 117.685 119.914 -0.190 0.000 2.581 294 V HA 0.627 4.747 4.120 0.000 0.000 0.303 294 V C 0.403 176.294 176.094 -0.338 0.000 1.041 294 V CA -0.535 61.661 62.300 -0.174 0.000 0.907 294 V CB 1.341 33.146 31.823 -0.031 0.000 0.994 294 V HN 0.822 nan 8.190 nan 0.000 0.442 295 A N 1.590 124.267 122.820 -0.238 0.000 2.302 295 A HA 0.284 4.604 4.320 0.000 0.000 0.219 295 A C 0.937 178.579 177.584 0.096 0.000 1.243 295 A CA 0.823 52.770 52.037 -0.149 0.000 0.856 295 A CB -1.361 17.617 19.000 -0.036 0.000 0.893 295 A HN 1.473 nan 8.150 nan 0.000 0.491 296 D N -0.804 119.625 120.400 0.048 0.000 3.996 296 D HA -0.303 4.337 4.640 0.000 0.000 0.140 296 D C 1.172 177.549 176.300 0.128 0.000 0.829 296 D CA 3.256 57.344 54.000 0.146 0.000 1.111 296 D CB -1.111 39.811 40.800 0.203 0.000 0.516 296 D HN 0.680 nan 8.370 nan 0.000 0.517 297 S N -0.587 115.200 115.700 0.145 0.000 2.650 297 S HA 0.380 4.850 4.470 0.000 0.000 0.240 297 S C 0.559 175.216 174.600 0.096 0.000 1.007 297 S CA -0.543 57.724 58.200 0.111 0.000 0.984 297 S CB -0.055 63.219 63.200 0.125 0.000 0.910 297 S HN 0.405 nan 8.310 nan 0.000 0.509 298 L N 3.610 124.896 121.223 0.105 0.000 2.416 298 L HA 0.338 4.678 4.340 0.000 0.000 0.272 298 L C 0.936 177.828 176.870 0.038 0.000 1.161 298 L CA -0.426 54.444 54.840 0.049 0.000 0.845 298 L CB 0.900 43.016 42.059 0.095 0.000 1.119 298 L HN 0.399 nan 8.230 nan 0.000 0.464 299 S N 2.769 118.464 115.700 -0.008 0.000 2.600 299 S HA 0.226 4.697 4.470 0.000 0.000 0.265 299 S C -1.852 172.761 174.600 0.021 0.000 1.325 299 S CA -1.120 57.081 58.200 0.001 0.000 1.002 299 S CB 0.828 64.022 63.200 -0.010 0.000 0.921 299 S HN 0.415 nan 8.310 nan 0.000 0.554 300 P HA -0.094 nan 4.420 nan 0.000 0.216 300 P C 1.558 178.893 177.300 0.057 0.000 1.153 300 P CA 2.021 65.146 63.100 0.041 0.000 0.858 300 P CB -0.266 31.456 31.700 0.036 0.000 0.789 301 A N -0.146 122.699 122.820 0.042 0.000 1.898 301 A HA -0.201 4.119 4.320 0.000 0.000 0.216 301 A C 2.083 179.700 177.584 0.055 0.000 1.181 301 A CA 1.710 53.775 52.037 0.046 0.000 0.620 301 A CB -0.954 18.067 19.000 0.035 0.000 0.819 301 A HN 0.157 nan 8.150 nan 0.000 0.442 302 K N -0.116 120.289 120.400 0.009 0.000 2.167 302 K HA 0.007 4.327 4.320 0.000 0.000 0.203 302 K C 2.208 178.852 176.600 0.073 0.000 1.052 302 K CA 1.177 57.443 56.287 -0.035 0.000 0.956 302 K CB -0.101 32.164 32.500 -0.392 0.000 0.735 302 K HN 0.392 nan 8.250 nan 0.000 0.451 303 S N 1.192 116.962 115.700 0.117 0.000 2.399 303 S HA -0.138 4.332 4.470 0.000 0.000 0.231 303 S C 1.888 176.641 174.600 0.256 0.000 1.022 303 S CA 1.032 59.410 58.200 0.297 0.000 0.983 303 S CB -0.122 63.268 63.200 0.317 0.000 0.803 303 S HN 0.315 nan 8.310 nan 0.000 0.480 304 R N 0.985 121.582 120.500 0.161 0.000 2.075 304 R HA -0.039 4.301 4.340 0.000 0.000 0.232 304 R C 1.893 178.249 176.300 0.093 0.000 1.126 304 R CA 1.226 57.403 56.100 0.127 0.000 0.963 304 R CB -0.263 30.095 30.300 0.096 0.000 0.858 304 R HN 0.265 nan 8.270 nan 0.000 0.435 305 I N 1.263 121.895 120.570 0.103 0.000 2.286 305 I HA -0.241 3.929 4.170 0.000 0.000 0.248 305 I C 2.310 178.347 176.117 -0.133 0.000 1.115 305 I CA 0.890 62.231 61.300 0.068 0.000 1.392 305 I CB -1.065 37.043 38.000 0.180 0.000 1.065 305 I HN 0.298 nan 8.210 nan 0.000 0.418 306 L N 0.470 121.615 121.223 -0.130 0.000 2.072 306 L HA -0.105 4.235 4.340 0.000 0.000 0.205 306 L C 2.238 178.880 176.870 -0.380 0.000 1.079 306 L CA 1.445 56.015 54.840 -0.450 0.000 0.752 306 L CB -0.745 40.985 42.059 -0.549 0.000 0.906 306 L HN 0.108 nan 8.230 nan 0.000 0.436 307 L N -0.731 120.462 121.223 -0.050 0.000 2.093 307 L HA -0.172 4.168 4.340 0.000 0.000 0.208 307 L C 2.465 179.339 176.870 0.007 0.000 1.085 307 L CA 2.044 56.951 54.840 0.113 0.000 0.755 307 L CB -0.563 41.655 42.059 0.265 0.000 0.904 307 L HN 0.444 nan 8.230 nan 0.000 0.435 308 M N -1.621 117.961 119.600 -0.029 0.000 2.159 308 M HA -0.201 4.279 4.480 0.000 0.000 0.263 308 M C 1.884 178.124 176.300 -0.100 0.000 1.063 308 M CA 1.779 57.064 55.300 -0.024 0.000 1.110 308 M CB -0.035 32.575 32.600 0.018 0.000 1.374 308 M HN 0.321 nan 8.290 nan 0.000 0.411 309 L N -0.573 120.481 121.223 -0.282 0.000 2.270 309 L HA 0.039 4.379 4.340 0.000 0.000 0.210 309 L C 2.577 179.278 176.870 -0.282 0.000 1.104 309 L CA 0.564 55.150 54.840 -0.423 0.000 0.804 309 L CB -0.688 40.812 42.059 -0.931 0.000 0.937 309 L HN 0.336 nan 8.230 nan 0.000 0.450 310 A N 0.045 122.709 122.820 -0.259 0.000 2.014 310 A HA -0.031 4.289 4.320 0.000 0.000 0.218 310 A C 2.111 179.741 177.584 0.076 0.000 1.163 310 A CA 0.886 52.904 52.037 -0.032 0.000 0.652 310 A CB -0.388 18.628 19.000 0.026 0.000 0.808 310 A HN 0.364 nan 8.150 nan 0.000 0.449 311 L N 0.172 121.422 121.223 0.045 0.000 2.478 311 L HA -0.056 4.284 4.340 0.000 0.000 0.223 311 L C 2.536 179.437 176.870 0.052 0.000 1.140 311 L CA 1.303 56.183 54.840 0.066 0.000 0.842 311 L CB -0.333 41.763 42.059 0.061 0.000 0.953 311 L HN 0.608 nan 8.230 nan 0.000 0.452 312 T N -4.328 110.248 114.554 0.036 0.000 3.067 312 T HA -0.009 4.341 4.350 0.000 0.000 0.261 312 T C 1.649 176.372 174.700 0.039 0.000 1.110 312 T CA 0.410 62.530 62.100 0.033 0.000 1.113 312 T CB 0.130 69.010 68.868 0.020 0.000 0.917 312 T HN 0.280 nan 8.240 nan 0.000 0.499 313 K N -0.094 120.338 120.400 0.054 0.000 2.329 313 K HA 0.288 4.608 4.320 0.000 0.000 0.198 313 K C 0.783 177.431 176.600 0.080 0.000 1.085 313 K CA 0.366 56.683 56.287 0.050 0.000 0.961 313 K CB 0.845 33.356 32.500 0.018 0.000 0.971 313 K HN 0.303 nan 8.250 nan 0.000 0.502 314 T N -0.976 113.646 114.554 0.114 0.000 2.718 314 T HA 0.136 4.486 4.350 0.000 0.000 0.306 314 T C -0.421 174.350 174.700 0.119 0.000 1.485 314 T CA -0.360 61.809 62.100 0.116 0.000 0.997 314 T CB 1.717 70.670 68.868 0.142 0.000 1.504 314 T HN 0.141 nan 8.240 nan 0.000 0.497 315 T N -1.018 113.595 114.554 0.097 0.000 3.058 315 T HA 0.333 4.683 4.350 0.000 0.000 0.278 315 T C 0.554 175.306 174.700 0.086 0.000 0.974 315 T CA -0.282 61.872 62.100 0.090 0.000 0.893 315 T CB -0.306 68.602 68.868 0.066 0.000 1.138 315 T HN 0.573 nan 8.240 nan 0.000 0.529 316 N N 2.958 121.708 118.700 0.083 0.000 2.440 316 N HA 0.064 4.804 4.740 0.000 0.000 0.265 316 N C -1.792 173.763 175.510 0.075 0.000 1.239 316 N CA -1.136 51.953 53.050 0.065 0.000 0.909 316 N CB 1.529 40.045 38.487 0.049 0.000 1.066 316 N HN 0.011 nan 8.380 nan 0.000 0.474 317 P HA -0.127 nan 4.420 nan 0.000 0.215 317 P C 0.864 178.200 177.300 0.060 0.000 1.153 317 P CA 1.333 64.469 63.100 0.061 0.000 0.853 317 P CB 0.131 31.854 31.700 0.039 0.000 0.788 318 A N -0.646 122.198 122.820 0.040 0.000 1.902 318 A HA -0.152 4.168 4.320 0.000 0.000 0.217 318 A C 2.336 179.923 177.584 0.005 0.000 1.181 318 A CA 1.898 53.953 52.037 0.029 0.000 0.623 318 A CB -1.690 17.320 19.000 0.015 0.000 0.818 318 A HN 0.041 nan 8.150 nan 0.000 0.443 319 V N 0.261 120.162 119.914 -0.022 0.000 2.358 319 V HA -0.241 3.879 4.120 0.000 0.000 0.246 319 V C 2.389 178.358 176.094 -0.207 0.000 1.047 319 V CA 1.919 64.131 62.300 -0.147 0.000 1.035 319 V CB -0.705 31.060 31.823 -0.097 0.000 0.658 319 V HN 0.565 nan 8.190 nan 0.000 0.452 320 I N -0.112 120.518 120.570 0.101 0.000 2.315 320 I HA -0.246 3.924 4.170 0.000 0.000 0.248 320 I C 2.609 178.960 176.117 0.391 0.000 1.117 320 I CA 1.403 62.930 61.300 0.378 0.000 1.404 320 I CB -0.334 37.881 38.000 0.359 0.000 1.071 320 I HN 0.334 nan 8.210 nan 0.000 0.419 321 Q N 1.278 121.202 119.800 0.206 0.000 2.119 321 Q HA -0.218 4.122 4.340 0.000 0.000 0.201 321 Q C 1.617 177.744 176.000 0.212 0.000 0.972 321 Q CA 1.772 57.680 55.803 0.175 0.000 0.847 321 Q CB -0.129 28.678 28.738 0.115 0.000 0.903 321 Q HN 0.393 nan 8.270 nan 0.000 0.433 322 D N -0.959 119.518 120.400 0.129 0.000 2.144 322 D HA -0.161 4.479 4.640 0.000 0.000 0.199 322 D C 1.566 177.977 176.300 0.185 0.000 0.984 322 D CA 1.128 55.196 54.000 0.113 0.000 0.834 322 D CB -0.324 40.438 40.800 -0.063 0.000 0.955 322 D HN 0.448 nan 8.370 nan 0.000 0.465 323 Y N -0.296 120.177 120.300 0.288 0.000 2.181 323 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 323 Y C 2.277 178.333 175.900 0.260 0.000 1.146 323 Y CA 0.541 58.839 58.100 0.330 0.000 1.164 323 Y CB -0.448 38.123 38.460 0.185 0.000 0.982 323 Y HN -0.088 nan 8.280 nan 0.000 0.515 324 F N -0.970 119.138 119.950 0.264 0.000 2.216 324 F HA -0.242 4.285 4.527 0.000 0.000 0.300 324 F C 2.231 178.052 175.800 0.036 0.000 1.085 324 F CA 1.365 59.417 58.000 0.086 0.000 1.326 324 F CB -0.296 38.650 39.000 -0.090 0.000 1.027 324 F HN 0.242 nan 8.300 nan 0.000 0.497 325 H N -1.627 117.647 119.070 0.340 0.000 2.525 325 H HA 0.281 4.837 4.556 0.000 0.000 0.275 325 H C 2.062 177.493 175.328 0.171 0.000 0.984 325 H CA 1.011 57.190 56.048 0.218 0.000 1.264 325 H CB -0.074 29.781 29.762 0.155 0.000 1.432 325 H HN 0.284 nan 8.280 nan 0.000 0.549 326 A N -0.212 122.784 122.820 0.294 0.000 2.035 326 A HA 0.146 4.466 4.320 0.000 0.000 0.208 326 A C 0.418 178.013 177.584 0.018 0.000 1.206 326 A CA 0.034 52.146 52.037 0.126 0.000 0.773 326 A CB 0.084 19.124 19.000 0.066 0.000 0.878 326 A HN 0.119 nan 8.150 nan 0.000 0.469 327 Y N 0.000 120.406 120.300 0.177 0.000 2.660 327 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 327 Y CA 0.000 58.194 58.100 0.157 0.000 1.940 327 Y CB 0.000 38.552 38.460 0.153 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758