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 1hzd_1_E DATA FIRST_RESID 74 DATA SEQUENCE EDELRVRHLE EENRGIVVLG INRAYGKNSL SKNLIKMLSK AVDALKSDKK DATA SEQUENCE VRTIIIRSEV PGIFCAGADL KERAKMSSSE VGPFVSKIRA VINDIANLPV DATA SEQUENCE PTIAAIDGLA LGGGLELALA CDIRVAASSA KMGLVETKLA IIPGGGGTQR DATA SEQUENCE LPRAIGMSLA KELIFSARVL DGKEAKAVGL ISHVLEQNQE GDAAYRKALD DATA SEQUENCE LAREFLPQGP VAMRVAKLAI NQGMEVDLVT GLAIEEACYA QTIPTKDRLE DATA SEQUENCE GLLAFKEKRP PRYKGE 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 74 E HA 0.000 nan 4.350 nan 0.000 0.291 74 E C 0.000 176.618 176.600 0.029 0.000 1.382 74 E CA 0.000 56.417 56.400 0.029 0.000 0.976 74 E CB 0.000 29.716 29.700 0.027 0.000 0.812 75 D N 1.000 121.422 120.400 0.036 0.000 2.370 75 D HA 0.163 4.782 4.640 -0.036 0.000 0.230 75 D C 1.135 177.450 176.300 0.025 0.000 1.143 75 D CA 0.152 54.168 54.000 0.027 0.000 0.834 75 D CB 0.654 41.471 40.800 0.028 0.000 0.944 75 D HN 0.322 nan 8.370 nan 0.000 0.504 76 E N -0.514 119.706 120.200 0.034 0.000 2.204 76 E HA -0.040 4.289 4.350 -0.036 0.000 0.195 76 E C -0.164 176.420 176.600 -0.026 0.000 0.990 76 E CA 0.503 56.913 56.400 0.015 0.000 0.821 76 E CB 0.209 29.932 29.700 0.039 0.000 0.750 76 E HN 0.264 nan 8.360 nan 0.000 0.477 77 L N 0.799 122.012 121.223 -0.017 0.000 2.406 77 L HA 0.367 4.686 4.340 -0.036 0.000 0.270 77 L C -1.309 175.549 176.870 -0.020 0.000 0.982 77 L CA -0.337 54.485 54.840 -0.031 0.000 0.843 77 L CB 1.476 43.521 42.059 -0.023 0.000 1.225 77 L HN -0.218 nan 8.230 nan 0.000 0.412 78 R N 3.742 124.223 120.500 -0.032 0.000 2.346 78 R HA 0.767 5.086 4.340 -0.036 0.000 0.311 78 R C -1.270 175.017 176.300 -0.020 0.000 0.983 78 R CA -0.833 55.255 56.100 -0.021 0.000 0.880 78 R CB 2.101 32.383 30.300 -0.029 0.000 1.100 78 R HN 0.408 nan 8.270 nan 0.000 0.453 79 V N 4.303 124.217 119.914 -0.001 0.000 2.378 79 V HA 0.415 4.513 4.120 -0.036 0.000 0.288 79 V C -0.163 175.938 176.094 0.011 0.000 1.016 79 V CA -0.784 61.511 62.300 -0.009 0.000 0.840 79 V CB 1.453 33.285 31.823 0.015 0.000 0.994 79 V HN 0.683 nan 8.190 nan 0.000 0.431 80 R N 3.280 123.762 120.500 -0.030 0.000 2.494 80 R HA 0.537 4.856 4.340 -0.036 0.000 0.305 80 R C -0.751 175.513 176.300 -0.059 0.000 0.959 80 R CA -0.712 55.393 56.100 0.010 0.000 0.864 80 R CB 1.678 31.990 30.300 0.020 0.000 1.159 80 R HN 0.685 nan 8.270 nan 0.000 0.446 81 H N 4.406 123.494 119.070 0.030 0.000 2.724 81 H HA 0.184 4.719 4.556 -0.036 0.000 0.278 81 H C 0.297 175.644 175.328 0.032 0.000 1.159 81 H CA -0.301 55.766 56.048 0.031 0.000 1.254 81 H CB 0.710 30.487 29.762 0.025 0.000 1.412 81 H HN 0.280 nan 8.280 nan 0.000 0.488 82 L N 2.531 123.808 121.223 0.090 0.000 2.474 82 L HA 0.072 4.390 4.340 -0.036 0.000 0.259 82 L C 1.145 178.058 176.870 0.072 0.000 1.232 82 L CA 0.416 55.300 54.840 0.072 0.000 0.821 82 L CB 0.454 42.543 42.059 0.049 0.000 1.108 82 L HN 0.683 nan 8.230 nan 0.000 0.495 83 E N -0.820 119.410 120.200 0.051 0.000 2.296 83 E HA 0.430 4.758 4.350 -0.036 0.000 0.224 83 E C -0.560 176.055 176.600 0.025 0.000 0.949 83 E CA -0.885 55.539 56.400 0.041 0.000 0.879 83 E CB 1.204 30.928 29.700 0.040 0.000 1.922 83 E HN 0.597 nan 8.360 nan 0.000 0.437 84 E N -0.068 120.144 120.200 0.020 0.000 3.289 84 E HA -0.265 4.064 4.350 -0.036 0.000 0.386 84 E C 0.924 177.528 176.600 0.007 0.000 1.526 84 E CA 1.680 58.087 56.400 0.011 0.000 1.519 84 E CB -1.003 28.702 29.700 0.009 0.000 1.657 84 E HN 0.589 nan 8.360 nan 0.000 0.479 85 E N 0.648 120.848 120.200 0.000 0.000 2.516 85 E HA -0.016 4.313 4.350 -0.036 0.000 0.199 85 E C 0.671 177.265 176.600 -0.010 0.000 1.069 85 E CA 0.463 56.858 56.400 -0.007 0.000 0.876 85 E CB -0.153 29.537 29.700 -0.016 0.000 0.843 85 E HN 0.224 nan 8.360 nan 0.000 0.530 86 N N 0.797 119.496 118.700 -0.002 0.000 2.200 86 N HA 0.018 4.737 4.740 -0.036 0.000 0.224 86 N C -0.249 175.273 175.510 0.019 0.000 1.179 86 N CA -0.067 52.981 53.050 -0.002 0.000 0.877 86 N CB 0.426 38.910 38.487 -0.006 0.000 1.072 86 N HN 0.185 nan 8.380 nan 0.000 0.519 87 R N 0.107 120.623 120.500 0.026 0.000 2.480 87 R HA 0.347 4.665 4.340 -0.036 0.000 0.303 87 R C 0.931 177.260 176.300 0.049 0.000 0.985 87 R CA 0.854 56.979 56.100 0.042 0.000 1.051 87 R CB -0.101 30.221 30.300 0.036 0.000 0.935 87 R HN 0.042 nan 8.270 nan 0.000 0.410 88 G N 2.902 111.742 108.800 0.066 0.000 2.278 88 G HA2 -0.224 3.715 3.960 -0.036 0.000 0.210 88 G HA3 -0.224 3.715 3.960 -0.036 0.000 0.210 88 G C 0.143 175.077 174.900 0.058 0.000 1.000 88 G CA -0.296 44.846 45.100 0.070 0.000 0.635 88 G HN 0.554 nan 8.290 nan 0.000 0.495 89 I N 2.095 122.688 120.570 0.038 0.000 2.371 89 I HA 0.482 4.631 4.170 -0.036 0.000 0.290 89 I C 0.160 176.272 176.117 -0.008 0.000 1.028 89 I CA -0.782 60.528 61.300 0.017 0.000 1.345 89 I CB 1.631 39.630 38.000 -0.002 0.000 1.407 89 I HN -0.092 nan 8.210 nan 0.000 0.501 90 V N 7.455 127.343 119.914 -0.043 0.000 2.459 90 V HA 0.380 4.479 4.120 -0.036 0.000 0.295 90 V C -0.030 176.026 176.094 -0.065 0.000 1.029 90 V CA -0.683 61.528 62.300 -0.149 0.000 0.874 90 V CB 2.068 33.729 31.823 -0.270 0.000 0.985 90 V HN 0.378 nan 8.190 nan 0.000 0.438 91 V N 5.808 125.692 119.914 -0.051 0.000 2.417 91 V HA 0.468 4.567 4.120 -0.036 0.000 0.291 91 V C -0.502 175.580 176.094 -0.021 0.000 1.024 91 V CA -0.599 61.714 62.300 0.022 0.000 0.861 91 V CB 1.690 33.572 31.823 0.098 0.000 0.985 91 V HN 0.633 nan 8.190 nan 0.000 0.436 92 L N 5.015 126.236 121.223 -0.005 0.000 2.294 92 L HA 0.844 5.163 4.340 -0.036 0.000 0.283 92 L C 0.368 177.216 176.870 -0.038 0.000 1.015 92 L CA 0.193 55.019 54.840 -0.024 0.000 0.831 92 L CB 0.993 43.044 42.059 -0.013 0.000 1.217 92 L HN 0.706 nan 8.230 nan 0.000 0.420 93 G N 5.920 114.680 108.800 -0.065 0.000 2.416 93 G HA2 0.560 4.498 3.960 -0.036 0.000 0.324 93 G HA3 0.560 4.498 3.960 -0.036 0.000 0.324 93 G C -0.694 174.138 174.900 -0.114 0.000 1.194 93 G CA -0.549 44.490 45.100 -0.101 0.000 0.922 93 G HN 0.565 nan 8.290 nan 0.000 0.467 94 I N 2.232 122.707 120.570 -0.159 0.000 2.371 94 I HA 0.188 4.336 4.170 -0.036 0.000 0.290 94 I C 0.237 176.256 176.117 -0.163 0.000 1.028 94 I CA -0.374 60.822 61.300 -0.173 0.000 1.345 94 I CB 1.328 39.175 38.000 -0.255 0.000 1.407 94 I HN 0.462 nan 8.210 nan 0.000 0.501 95 N N 7.531 126.147 118.700 -0.140 0.000 2.790 95 N HA 0.253 4.972 4.740 -0.036 0.000 0.256 95 N C -0.570 174.813 175.510 -0.213 0.000 1.409 95 N CA -0.379 52.583 53.050 -0.147 0.000 0.799 95 N CB 0.610 39.045 38.487 -0.086 0.000 1.170 95 N HN 0.633 nan 8.380 nan 0.000 0.507 96 R N 2.133 122.429 120.500 -0.341 0.000 2.638 96 R HA 0.312 4.630 4.340 -0.036 0.000 0.269 96 R C 0.754 176.582 176.300 -0.786 0.000 1.393 96 R CA -0.113 55.614 56.100 -0.620 0.000 1.531 96 R CB -0.013 30.102 30.300 -0.308 0.000 1.327 96 R HN 0.404 nan 8.270 nan 0.000 0.709 97 A N 0.848 123.198 122.820 -0.783 0.000 1.927 97 A HA -0.258 4.040 4.320 -0.036 0.000 0.220 97 A C 1.236 178.615 177.584 -0.341 0.000 1.185 97 A CA 1.597 53.370 52.037 -0.440 0.000 0.639 97 A CB -0.712 18.154 19.000 -0.223 0.000 0.820 97 A HN 0.745 nan 8.150 nan 0.000 0.451 98 Y N -1.217 119.075 120.300 -0.013 0.000 2.465 98 Y HA 0.144 4.673 4.550 -0.035 0.000 0.289 98 Y C 1.894 177.789 175.900 -0.009 0.000 1.150 98 Y CA 0.379 58.473 58.100 -0.010 0.000 1.293 98 Y CB -0.660 37.794 38.460 -0.011 0.000 0.977 98 Y HN 0.231 nan 8.280 nan 0.000 0.556 99 G N -0.570 108.193 108.800 -0.061 0.000 3.969 99 G HA2 0.290 4.229 3.960 -0.036 0.000 0.291 99 G HA3 0.290 4.229 3.960 -0.036 0.000 0.291 99 G C 0.035 174.903 174.900 -0.054 0.000 1.016 99 G CA -0.751 44.340 45.100 -0.015 0.000 0.819 99 G HN 0.062 nan 8.290 nan 0.000 0.493 100 K N 0.609 120.959 120.400 -0.083 0.000 3.035 100 K HA -0.188 4.111 4.320 -0.036 0.000 0.262 100 K C 0.803 177.349 176.600 -0.090 0.000 1.024 100 K CA 0.682 56.927 56.287 -0.070 0.000 0.748 100 K CB -1.776 30.709 32.500 -0.025 0.000 1.247 100 K HN 0.365 nan 8.250 nan 0.000 0.482 101 N N -1.668 116.944 118.700 -0.146 0.000 2.708 101 N HA -0.215 4.503 4.740 -0.036 0.000 0.249 101 N C -0.442 175.006 175.510 -0.103 0.000 1.097 101 N CA 1.403 54.359 53.050 -0.156 0.000 0.710 101 N CB -1.377 36.996 38.487 -0.191 0.000 1.032 101 N HN 0.750 nan 8.380 nan 0.000 0.551 102 S N -0.721 114.944 115.700 -0.059 0.000 2.579 102 S HA 0.277 4.726 4.470 -0.036 0.000 0.275 102 S C 0.795 175.398 174.600 0.005 0.000 1.345 102 S CA -0.638 57.554 58.200 -0.014 0.000 1.031 102 S CB 0.966 64.172 63.200 0.010 0.000 0.892 102 S HN 0.285 nan 8.310 nan 0.000 0.529 103 L N 3.264 124.513 121.223 0.043 0.000 2.384 103 L HA 0.192 4.510 4.340 -0.036 0.000 0.258 103 L C 1.005 177.986 176.870 0.185 0.000 1.266 103 L CA -0.504 54.385 54.840 0.082 0.000 1.162 103 L CB -0.929 41.171 42.059 0.067 0.000 1.375 103 L HN 0.845 nan 8.230 nan 0.000 0.420 104 S N 0.413 116.187 115.700 0.123 0.000 2.614 104 S HA 0.237 4.686 4.470 -0.036 0.000 0.265 104 S C 1.120 175.827 174.600 0.178 0.000 1.303 104 S CA -0.787 57.479 58.200 0.110 0.000 1.000 104 S CB 1.489 64.717 63.200 0.047 0.000 0.935 104 S HN 0.478 nan 8.310 nan 0.000 0.551 105 K N 1.001 121.466 120.400 0.107 0.000 2.044 105 K HA -0.202 4.097 4.320 -0.036 0.000 0.210 105 K C 2.088 178.768 176.600 0.133 0.000 1.049 105 K CA 1.674 58.072 56.287 0.185 0.000 0.927 105 K CB -0.432 32.083 32.500 0.025 0.000 0.713 105 K HN 0.661 nan 8.250 nan 0.000 0.443 106 N N 1.141 119.885 118.700 0.074 0.000 2.188 106 N HA -0.147 4.571 4.740 -0.036 0.000 0.184 106 N C 1.847 177.389 175.510 0.054 0.000 1.018 106 N CA 0.753 53.836 53.050 0.056 0.000 0.858 106 N CB 0.068 38.579 38.487 0.040 0.000 0.989 106 N HN 0.062 nan 8.380 nan 0.000 0.426 107 L N 2.254 123.511 121.223 0.057 0.000 2.109 107 L HA -0.001 4.318 4.340 -0.036 0.000 0.207 107 L C 2.234 179.124 176.870 0.032 0.000 1.086 107 L CA 1.086 55.946 54.840 0.034 0.000 0.760 107 L CB -0.672 41.398 42.059 0.018 0.000 0.910 107 L HN 0.277 nan 8.230 nan 0.000 0.437 108 I N -3.586 117.021 120.570 0.061 0.000 2.493 108 I HA -0.189 3.960 4.170 -0.036 0.000 0.254 108 I C 2.186 178.320 176.117 0.027 0.000 1.160 108 I CA 1.142 62.462 61.300 0.034 0.000 1.445 108 I CB -0.617 37.401 38.000 0.030 0.000 1.086 108 I HN 0.134 nan 8.210 nan 0.000 0.433 109 K N 1.098 121.525 120.400 0.045 0.000 2.025 109 K HA -0.041 4.258 4.320 -0.036 0.000 0.207 109 K C 2.224 178.837 176.600 0.022 0.000 1.049 109 K CA 1.760 58.068 56.287 0.035 0.000 0.933 109 K CB -0.220 32.305 32.500 0.042 0.000 0.714 109 K HN 0.348 nan 8.250 nan 0.000 0.438 110 M N 0.547 120.160 119.600 0.021 0.000 2.086 110 M HA -0.190 4.268 4.480 -0.036 0.000 0.261 110 M C 2.283 178.587 176.300 0.007 0.000 1.067 110 M CA 1.218 56.526 55.300 0.014 0.000 1.116 110 M CB -0.340 32.267 32.600 0.012 0.000 1.348 110 M HN 0.094 nan 8.290 nan 0.000 0.407 111 L N -0.221 121.003 121.223 0.001 0.000 2.042 111 L HA -0.174 4.144 4.340 -0.036 0.000 0.210 111 L C 2.628 179.497 176.870 -0.002 0.000 1.076 111 L CA 1.907 56.743 54.840 -0.007 0.000 0.749 111 L CB -0.815 41.234 42.059 -0.016 0.000 0.893 111 L HN 0.218 nan 8.230 nan 0.000 0.432 112 S N -1.166 114.534 115.700 0.001 0.000 2.383 112 S HA -0.225 4.224 4.470 -0.036 0.000 0.227 112 S C 2.182 176.786 174.600 0.007 0.000 1.026 112 S CA 1.500 59.701 58.200 0.001 0.000 0.981 112 S CB -0.245 62.955 63.200 0.001 0.000 0.818 112 S HN 0.492 nan 8.310 nan 0.000 0.472 113 K N 0.464 120.870 120.400 0.011 0.000 2.025 113 K HA 0.007 4.305 4.320 -0.036 0.000 0.207 113 K C 2.225 178.836 176.600 0.017 0.000 1.049 113 K CA 1.136 57.431 56.287 0.014 0.000 0.933 113 K CB -0.486 32.023 32.500 0.016 0.000 0.714 113 K HN 0.373 nan 8.250 nan 0.000 0.438 114 A N 0.701 123.530 122.820 0.015 0.000 1.933 114 A HA -0.104 4.195 4.320 -0.036 0.000 0.218 114 A C 2.223 179.818 177.584 0.018 0.000 1.175 114 A CA 1.480 53.528 52.037 0.018 0.000 0.628 114 A CB -0.541 18.465 19.000 0.010 0.000 0.814 114 A HN 0.185 nan 8.150 nan 0.000 0.444 115 V N 0.314 120.235 119.914 0.012 0.000 2.307 115 V HA -0.226 3.873 4.120 -0.036 0.000 0.245 115 V C 2.183 178.287 176.094 0.015 0.000 1.045 115 V CA 2.386 64.693 62.300 0.012 0.000 1.024 115 V CB -0.835 30.992 31.823 0.007 0.000 0.651 115 V HN 0.510 nan 8.190 nan 0.000 0.449 116 D N 0.441 120.849 120.400 0.014 0.000 2.123 116 D HA -0.149 4.470 4.640 -0.036 0.000 0.196 116 D C 2.166 178.478 176.300 0.020 0.000 0.992 116 D CA 1.666 55.674 54.000 0.014 0.000 0.833 116 D CB -0.333 40.474 40.800 0.012 0.000 0.954 116 D HN 0.430 nan 8.370 nan 0.000 0.455 117 A N 0.123 122.959 122.820 0.025 0.000 1.898 117 A HA -0.088 4.210 4.320 -0.036 0.000 0.216 117 A C 2.210 179.819 177.584 0.043 0.000 1.181 117 A CA 0.828 52.886 52.037 0.034 0.000 0.620 117 A CB -0.762 18.263 19.000 0.041 0.000 0.819 117 A HN 0.227 nan 8.150 nan 0.000 0.442 118 L N -0.608 120.640 121.223 0.043 0.000 2.265 118 L HA -0.196 4.123 4.340 -0.036 0.000 0.215 118 L C 2.472 179.365 176.870 0.038 0.000 1.117 118 L CA 1.265 56.133 54.840 0.047 0.000 0.782 118 L CB -0.332 41.745 42.059 0.031 0.000 0.914 118 L HN 0.378 nan 8.230 nan 0.000 0.441 119 K N -0.058 120.359 120.400 0.028 0.000 2.001 119 K HA -0.124 4.175 4.320 -0.036 0.000 0.208 119 K C 2.215 178.829 176.600 0.023 0.000 1.048 119 K CA 1.778 58.078 56.287 0.022 0.000 0.932 119 K CB -0.249 32.261 32.500 0.015 0.000 0.715 119 K HN 0.349 nan 8.250 nan 0.000 0.437 120 S N 1.028 116.742 115.700 0.024 0.000 2.547 120 S HA -0.092 4.357 4.470 -0.036 0.000 0.235 120 S C 0.637 175.254 174.600 0.028 0.000 0.980 120 S CA 0.232 58.445 58.200 0.022 0.000 0.941 120 S CB -0.271 62.940 63.200 0.018 0.000 0.763 120 S HN 0.169 nan 8.310 nan 0.000 0.532 121 D N 2.599 123.024 120.400 0.042 0.000 2.417 121 D HA 0.045 4.664 4.640 -0.036 0.000 0.250 121 D C 1.063 177.393 176.300 0.049 0.000 1.166 121 D CA 0.034 54.068 54.000 0.058 0.000 0.881 121 D CB 0.876 41.735 40.800 0.097 0.000 1.164 121 D HN 0.297 nan 8.370 nan 0.000 0.467 122 K N 4.024 124.449 120.400 0.042 0.000 2.284 122 K HA -0.058 4.241 4.320 -0.036 0.000 0.198 122 K C 1.507 178.134 176.600 0.044 0.000 1.048 122 K CA 0.343 56.651 56.287 0.035 0.000 0.987 122 K CB -0.079 32.435 32.500 0.023 0.000 0.800 122 K HN 0.418 nan 8.250 nan 0.000 0.486 123 K N 1.199 121.634 120.400 0.057 0.000 2.296 123 K HA 0.088 4.387 4.320 -0.036 0.000 0.200 123 K C 0.546 177.196 176.600 0.084 0.000 1.048 123 K CA 0.076 56.403 56.287 0.066 0.000 0.966 123 K CB -0.237 32.303 32.500 0.066 0.000 0.754 123 K HN -0.177 nan 8.250 nan 0.000 0.466 124 V N 2.832 122.804 119.914 0.096 0.000 2.694 124 V HA -0.032 4.067 4.120 -0.036 0.000 0.306 124 V C 1.130 177.265 176.094 0.069 0.000 1.054 124 V CA 0.316 62.667 62.300 0.085 0.000 1.161 124 V CB 0.712 32.578 31.823 0.072 0.000 0.916 124 V HN 0.406 nan 8.190 nan 0.000 0.490 125 R N 1.708 122.252 120.500 0.073 0.000 2.369 125 R HA 0.254 4.573 4.340 -0.036 0.000 0.210 125 R C -0.133 176.232 176.300 0.109 0.000 0.881 125 R CA 0.218 56.368 56.100 0.084 0.000 1.031 125 R CB 1.048 31.403 30.300 0.092 0.000 1.184 125 R HN 0.728 nan 8.270 nan 0.000 0.581 126 T N 0.847 115.461 114.554 0.100 0.000 3.159 126 T HA 0.429 4.758 4.350 -0.036 0.000 0.343 126 T C -1.093 173.652 174.700 0.075 0.000 1.364 126 T CA -0.507 61.670 62.100 0.128 0.000 1.102 126 T CB 2.293 71.272 68.868 0.186 0.000 1.263 126 T HN -0.059 nan 8.240 nan 0.000 0.477 127 I N 3.004 123.620 120.570 0.077 0.000 2.474 127 I HA 0.571 4.720 4.170 -0.036 0.000 0.294 127 I C -0.656 175.503 176.117 0.070 0.000 1.005 127 I CA -0.955 60.376 61.300 0.050 0.000 1.113 127 I CB 1.763 39.786 38.000 0.039 0.000 1.289 127 I HN 0.464 nan 8.210 nan 0.000 0.436 128 I N 6.684 127.297 120.570 0.071 0.000 2.389 128 I HA 0.426 4.575 4.170 -0.036 0.000 0.288 128 I C -0.491 175.700 176.117 0.124 0.000 0.999 128 I CA -0.508 60.858 61.300 0.111 0.000 1.129 128 I CB 1.777 39.862 38.000 0.142 0.000 1.288 128 I HN 0.337 nan 8.210 nan 0.000 0.444 129 I N 6.969 127.628 120.570 0.150 0.000 2.321 129 I HA 0.449 4.598 4.170 -0.036 0.000 0.291 129 I C -0.101 176.172 176.117 0.260 0.000 0.998 129 I CA -0.481 60.913 61.300 0.156 0.000 1.227 129 I CB 1.148 39.252 38.000 0.173 0.000 1.368 129 I HN 0.656 nan 8.210 nan 0.000 0.466 130 R N 3.759 124.350 120.500 0.153 0.000 2.781 130 R HA 0.617 4.935 4.340 -0.036 0.000 0.268 130 R C -1.269 175.007 176.300 -0.040 0.000 1.047 130 R CA -0.869 55.346 56.100 0.192 0.000 0.925 130 R CB 1.009 31.398 30.300 0.149 0.000 1.246 130 R HN 0.364 nan 8.270 nan 0.000 0.456 131 S N -0.612 115.074 115.700 -0.024 0.000 2.475 131 S HA 0.310 4.758 4.470 -0.036 0.000 0.298 131 S C -0.169 174.360 174.600 -0.119 0.000 1.119 131 S CA -0.670 57.459 58.200 -0.118 0.000 1.085 131 S CB 1.103 64.248 63.200 -0.092 0.000 1.028 131 S HN 0.567 nan 8.310 nan 0.000 0.489 132 E N 2.402 122.521 120.200 -0.135 0.000 2.502 132 E HA 0.088 4.417 4.350 -0.036 0.000 0.194 132 E C -0.092 176.452 176.600 -0.093 0.000 1.062 132 E CA 0.339 56.664 56.400 -0.125 0.000 0.867 132 E CB 0.178 29.812 29.700 -0.111 0.000 0.888 132 E HN 0.415 nan 8.360 nan 0.000 0.510 133 V N 3.163 123.025 119.914 -0.088 0.000 2.347 133 V HA 0.222 4.320 4.120 -0.036 0.000 0.280 133 V C -2.333 173.740 176.094 -0.034 0.000 1.021 133 V CA -2.156 60.104 62.300 -0.067 0.000 0.847 133 V CB 1.323 33.091 31.823 -0.092 0.000 0.990 133 V HN -0.104 nan 8.190 nan 0.000 0.444 134 P HA 0.221 nan 4.420 nan 0.000 0.264 134 P C 1.043 178.348 177.300 0.008 0.000 1.193 134 P CA 1.251 64.351 63.100 0.000 0.000 0.763 134 P CB 0.690 32.390 31.700 0.000 0.000 0.810 135 G N 2.371 111.185 108.800 0.023 0.000 2.184 135 G HA2 -0.245 3.694 3.960 -0.036 0.000 0.264 135 G HA3 -0.245 3.694 3.960 -0.036 0.000 0.264 135 G C 0.059 174.982 174.900 0.038 0.000 0.975 135 G CA -0.139 44.977 45.100 0.028 0.000 0.642 135 G HN 0.517 nan 8.290 nan 0.000 0.536 136 I N -0.768 119.828 120.570 0.042 0.000 2.548 136 I HA 0.442 4.591 4.170 -0.036 0.000 0.287 136 I C 0.646 176.817 176.117 0.090 0.000 1.103 136 I CA -1.041 60.290 61.300 0.053 0.000 1.049 136 I CB 1.537 39.537 38.000 -0.000 0.000 1.232 136 I HN -0.028 nan 8.210 nan 0.000 0.429 137 F N 5.602 125.539 119.950 -0.022 0.000 2.204 137 F HA 0.356 4.861 4.527 -0.035 0.000 0.276 137 F C 0.617 176.402 175.800 -0.025 0.000 1.085 137 F CA 0.234 58.222 58.000 -0.020 0.000 1.160 137 F CB 0.593 39.589 39.000 -0.007 0.000 1.091 137 F HN 0.461 nan 8.300 nan 0.000 0.522 138 C N 0.778 120.090 119.300 0.019 0.000 3.018 138 C HA 0.631 5.069 4.460 -0.036 0.000 0.413 138 C C 0.836 175.853 174.990 0.045 0.000 1.015 138 C CA -0.455 58.515 59.018 -0.079 0.000 1.233 138 C CB 0.019 27.637 27.740 -0.203 0.000 1.630 138 C HN 0.711 nan 8.230 nan 0.000 0.532 139 A N 3.683 126.512 122.820 0.015 0.000 2.209 139 A HA 0.534 4.832 4.320 -0.036 0.000 0.212 139 A C 1.577 179.185 177.584 0.039 0.000 1.158 139 A CA 1.834 53.891 52.037 0.033 0.000 0.742 139 A CB -0.803 18.208 19.000 0.018 0.000 0.790 139 A HN 2.764 nan 8.150 nan 0.000 0.472 140 G N -1.699 107.122 108.800 0.036 0.000 2.451 140 G HA2 0.346 4.284 3.960 -0.036 0.000 0.208 140 G HA3 0.346 4.284 3.960 -0.036 0.000 0.208 140 G C 0.225 175.157 174.900 0.053 0.000 1.248 140 G CA -0.349 44.778 45.100 0.045 0.000 0.989 140 G HN 1.599 nan 8.290 nan 0.000 0.559 141 A N -0.026 122.840 122.820 0.077 0.000 2.445 141 A HA 0.494 4.792 4.320 -0.036 0.000 0.242 141 A C 0.510 178.148 177.584 0.090 0.000 1.075 141 A CA 0.861 52.974 52.037 0.127 0.000 0.777 141 A CB 0.286 19.395 19.000 0.183 0.000 1.013 141 A HN 0.915 nan 8.150 nan 0.000 0.493 142 D N 2.198 122.650 120.400 0.086 0.000 2.338 142 D HA 0.156 4.774 4.640 -0.036 0.000 0.255 142 D C 0.900 177.211 176.300 0.018 0.000 1.237 142 D CA -0.109 53.912 54.000 0.036 0.000 0.883 142 D CB 0.537 41.346 40.800 0.016 0.000 1.087 142 D HN 0.497 nan 8.370 nan 0.000 0.485 143 L N 3.869 125.104 121.223 0.020 0.000 2.265 143 L HA -0.171 4.147 4.340 -0.036 0.000 0.215 143 L C 2.479 179.346 176.870 -0.005 0.000 1.117 143 L CA 0.648 55.495 54.840 0.013 0.000 0.782 143 L CB -0.213 41.856 42.059 0.017 0.000 0.914 143 L HN 0.291 nan 8.230 nan 0.000 0.441 144 K N 0.552 120.945 120.400 -0.010 0.000 1.985 144 K HA -0.156 4.143 4.320 -0.036 0.000 0.210 144 K C 1.921 178.496 176.600 -0.043 0.000 1.047 144 K CA 1.481 57.756 56.287 -0.019 0.000 0.932 144 K CB -0.356 32.136 32.500 -0.013 0.000 0.716 144 K HN 0.426 nan 8.250 nan 0.000 0.439 145 E N 0.419 120.577 120.200 -0.071 0.000 2.085 145 E HA -0.216 4.112 4.350 -0.036 0.000 0.194 145 E C 2.160 178.681 176.600 -0.131 0.000 0.994 145 E CA 0.902 57.226 56.400 -0.126 0.000 0.801 145 E CB -0.148 29.424 29.700 -0.213 0.000 0.743 145 E HN 0.061 nan 8.360 nan 0.000 0.453 146 R N 1.294 121.733 120.500 -0.102 0.000 2.105 146 R HA -0.111 4.208 4.340 -0.036 0.000 0.239 146 R C 1.972 178.250 176.300 -0.036 0.000 1.135 146 R CA 1.574 57.638 56.100 -0.061 0.000 0.967 146 R CB -0.610 29.688 30.300 -0.003 0.000 0.861 146 R HN 0.174 nan 8.270 nan 0.000 0.442 147 A N -0.046 122.757 122.820 -0.030 0.000 2.066 147 A HA -0.058 4.241 4.320 -0.036 0.000 0.218 147 A C 1.504 179.073 177.584 -0.025 0.000 1.157 147 A CA 1.256 53.282 52.037 -0.019 0.000 0.670 147 A CB -0.157 18.835 19.000 -0.013 0.000 0.804 147 A HN 0.328 nan 8.150 nan 0.000 0.453 148 K N -0.756 119.619 120.400 -0.041 0.000 2.410 148 K HA 0.314 4.613 4.320 -0.036 0.000 0.200 148 K C -0.289 176.282 176.600 -0.048 0.000 1.023 148 K CA 0.003 56.265 56.287 -0.042 0.000 1.149 148 K CB 0.268 32.738 32.500 -0.049 0.000 0.859 148 K HN 0.448 nan 8.250 nan 0.000 0.514 149 M N 1.510 121.081 119.600 -0.048 0.000 2.205 149 M HA 0.153 4.612 4.480 -0.036 0.000 0.344 149 M C -0.069 176.222 176.300 -0.016 0.000 1.085 149 M CA -0.626 54.648 55.300 -0.043 0.000 1.001 149 M CB 1.804 34.368 32.600 -0.059 0.000 1.626 149 M HN -0.002 nan 8.290 nan 0.000 0.442 150 S N 1.196 116.890 115.700 -0.009 0.000 2.576 150 S HA 0.107 4.555 4.470 -0.036 0.000 0.276 150 S C 1.239 175.845 174.600 0.011 0.000 1.339 150 S CA -0.211 57.990 58.200 0.001 0.000 1.039 150 S CB 1.001 64.202 63.200 0.001 0.000 0.902 150 S HN 0.853 nan 8.310 nan 0.000 0.516 151 S N 2.049 117.756 115.700 0.013 0.000 2.400 151 S HA -0.250 4.198 4.470 -0.036 0.000 0.234 151 S C 1.888 176.504 174.600 0.026 0.000 1.049 151 S CA 1.588 59.800 58.200 0.020 0.000 1.039 151 S CB -1.569 61.641 63.200 0.017 0.000 0.856 151 S HN 1.232 nan 8.310 nan 0.000 0.465 152 S N 1.283 116.996 115.700 0.022 0.000 2.481 152 S HA 0.031 4.479 4.470 -0.036 0.000 0.231 152 S C 1.520 176.141 174.600 0.035 0.000 0.996 152 S CA 0.730 58.945 58.200 0.025 0.000 0.942 152 S CB -0.404 62.807 63.200 0.019 0.000 0.768 152 S HN 0.741 nan 8.310 nan 0.000 0.520 153 E N 0.594 120.817 120.200 0.037 0.000 2.340 153 E HA 0.107 4.436 4.350 -0.036 0.000 0.194 153 E C 1.802 178.460 176.600 0.096 0.000 0.996 153 E CA 0.334 56.766 56.400 0.054 0.000 0.869 153 E CB 0.017 29.732 29.700 0.026 0.000 0.835 153 E HN 0.348 nan 8.360 nan 0.000 0.493 154 V N 1.075 121.039 119.914 0.084 0.000 2.237 154 V HA -0.224 3.875 4.120 -0.036 0.000 0.245 154 V C 2.391 178.565 176.094 0.133 0.000 1.046 154 V CA 2.199 64.572 62.300 0.122 0.000 1.007 154 V CB -1.119 30.753 31.823 0.081 0.000 0.638 154 V HN 0.413 nan 8.190 nan 0.000 0.445 155 G N 0.675 109.523 108.800 0.081 0.000 2.491 155 G HA2 -0.235 3.704 3.960 -0.036 0.000 0.218 155 G HA3 -0.235 3.704 3.960 -0.036 0.000 0.218 155 G C -0.191 174.741 174.900 0.053 0.000 1.180 155 G CA 1.384 46.518 45.100 0.056 0.000 0.774 155 G HN 0.514 nan 8.290 nan 0.000 0.562 156 P HA -0.080 nan 4.420 nan 0.000 0.217 156 P C 1.555 178.898 177.300 0.072 0.000 1.150 156 P CA 0.647 63.783 63.100 0.059 0.000 0.832 156 P CB -0.107 31.634 31.700 0.068 0.000 0.787 157 F N 0.062 120.015 119.950 0.006 0.000 2.146 157 F HA -0.137 4.369 4.527 -0.035 0.000 0.298 157 F C 1.857 177.661 175.800 0.006 0.000 1.096 157 F CA 1.228 59.231 58.000 0.006 0.000 1.275 157 F CB -0.842 38.161 39.000 0.006 0.000 1.008 157 F HN -0.314 nan 8.300 nan 0.000 0.480 158 V N -0.569 119.260 119.914 -0.141 0.000 2.515 158 V HA -0.238 3.861 4.120 -0.036 0.000 0.250 158 V C 2.431 178.412 176.094 -0.189 0.000 1.058 158 V CA 1.983 64.163 62.300 -0.200 0.000 1.064 158 V CB -0.916 30.895 31.823 -0.020 0.000 0.675 158 V HN 0.339 nan 8.190 nan 0.000 0.461 159 S N -0.789 114.840 115.700 -0.117 0.000 2.423 159 S HA -0.171 4.277 4.470 -0.036 0.000 0.231 159 S C 1.990 176.516 174.600 -0.123 0.000 1.014 159 S CA 1.273 59.420 58.200 -0.088 0.000 0.965 159 S CB -0.194 62.980 63.200 -0.043 0.000 0.785 159 S HN 0.591 nan 8.310 nan 0.000 0.495 160 K N 1.027 121.315 120.400 -0.188 0.000 2.155 160 K HA 0.094 4.392 4.320 -0.036 0.000 0.203 160 K C 1.831 178.294 176.600 -0.228 0.000 1.052 160 K CA 0.848 57.023 56.287 -0.187 0.000 0.948 160 K CB -0.118 32.267 32.500 -0.191 0.000 0.728 160 K HN 0.294 nan 8.250 nan 0.000 0.448 161 I N 0.426 120.787 120.570 -0.347 0.000 2.252 161 I HA -0.235 3.914 4.170 -0.036 0.000 0.245 161 I C 2.647 178.677 176.117 -0.145 0.000 1.102 161 I CA 0.898 62.036 61.300 -0.270 0.000 1.385 161 I CB -0.173 37.636 38.000 -0.318 0.000 1.064 161 I HN 0.188 nan 8.210 nan 0.000 0.414 162 R N 1.053 121.475 120.500 -0.129 0.000 2.081 162 R HA -0.175 4.143 4.340 -0.036 0.000 0.235 162 R C 2.362 178.628 176.300 -0.058 0.000 1.131 162 R CA 1.609 57.664 56.100 -0.075 0.000 0.960 162 R CB -0.209 30.054 30.300 -0.062 0.000 0.856 162 R HN 0.353 nan 8.270 nan 0.000 0.436 163 A N 0.097 122.878 122.820 -0.065 0.000 1.873 163 A HA -0.092 4.207 4.320 -0.036 0.000 0.215 163 A C 2.233 179.794 177.584 -0.038 0.000 1.186 163 A CA 1.526 53.536 52.037 -0.045 0.000 0.616 163 A CB -0.498 18.476 19.000 -0.044 0.000 0.823 163 A HN 0.217 nan 8.150 nan 0.000 0.442 164 V N 0.388 120.273 119.914 -0.049 0.000 2.343 164 V HA -0.255 3.844 4.120 -0.036 0.000 0.247 164 V C 2.398 178.477 176.094 -0.024 0.000 1.051 164 V CA 1.904 64.183 62.300 -0.035 0.000 1.036 164 V CB -0.722 31.075 31.823 -0.043 0.000 0.654 164 V HN 0.558 nan 8.190 nan 0.000 0.451 165 I N 0.737 121.290 120.570 -0.029 0.000 2.361 165 I HA -0.237 3.911 4.170 -0.036 0.000 0.251 165 I C 2.395 178.508 176.117 -0.006 0.000 1.133 165 I CA 1.913 63.206 61.300 -0.012 0.000 1.413 165 I CB -0.492 37.500 38.000 -0.013 0.000 1.073 165 I HN 0.414 nan 8.210 nan 0.000 0.424 166 N N 0.987 119.678 118.700 -0.014 0.000 2.270 166 N HA -0.185 4.533 4.740 -0.036 0.000 0.181 166 N C 1.433 176.940 175.510 -0.005 0.000 1.016 166 N CA 1.292 54.337 53.050 -0.009 0.000 0.870 166 N CB 0.006 38.485 38.487 -0.013 0.000 0.979 166 N HN 0.159 nan 8.380 nan 0.000 0.431 167 D N 0.124 120.520 120.400 -0.007 0.000 2.144 167 D HA -0.082 4.537 4.640 -0.036 0.000 0.199 167 D C 1.871 178.173 176.300 0.004 0.000 0.984 167 D CA 0.687 54.686 54.000 -0.002 0.000 0.834 167 D CB -0.140 40.657 40.800 -0.004 0.000 0.955 167 D HN 0.412 nan 8.370 nan 0.000 0.465 168 I N 1.051 121.624 120.570 0.006 0.000 2.286 168 I HA -0.242 3.907 4.170 -0.036 0.000 0.248 168 I C 2.372 178.500 176.117 0.018 0.000 1.115 168 I CA 0.861 62.170 61.300 0.015 0.000 1.392 168 I CB -0.116 37.897 38.000 0.022 0.000 1.065 168 I HN -0.075 nan 8.210 nan 0.000 0.418 169 A N 0.521 123.349 122.820 0.012 0.000 2.019 169 A HA -0.153 4.145 4.320 -0.036 0.000 0.219 169 A C 1.813 179.401 177.584 0.007 0.000 1.164 169 A CA 1.508 53.551 52.037 0.010 0.000 0.644 169 A CB -0.430 18.573 19.000 0.005 0.000 0.805 169 A HN 0.416 nan 8.150 nan 0.000 0.449 170 N N -0.151 118.551 118.700 0.005 0.000 2.322 170 N HA 0.170 4.889 4.740 -0.036 0.000 0.194 170 N C -0.037 175.476 175.510 0.005 0.000 1.126 170 N CA -0.026 53.026 53.050 0.002 0.000 0.845 170 N CB -0.078 38.409 38.487 -0.000 0.000 0.976 170 N HN 0.433 nan 8.380 nan 0.000 0.475 171 L N 1.724 122.953 121.223 0.010 0.000 2.543 171 L HA -0.026 4.293 4.340 -0.036 0.000 0.285 171 L C -0.860 176.015 176.870 0.010 0.000 1.236 171 L CA -0.853 53.995 54.840 0.013 0.000 0.871 171 L CB 0.312 42.383 42.059 0.021 0.000 1.121 171 L HN -0.076 nan 8.230 nan 0.000 0.501 172 P HA -0.118 nan 4.420 nan 0.000 0.216 172 P C 0.111 177.412 177.300 0.001 0.000 1.150 172 P CA 0.805 63.907 63.100 0.003 0.000 0.837 172 P CB 0.009 31.713 31.700 0.006 0.000 0.786 173 V N -6.255 113.667 119.914 0.013 0.000 3.109 173 V HA 0.572 4.671 4.120 -0.036 0.000 0.317 173 V C -2.676 173.433 176.094 0.025 0.000 1.074 173 V CA -3.104 59.207 62.300 0.018 0.000 1.033 173 V CB 0.201 32.049 31.823 0.041 0.000 1.111 173 V HN -0.254 nan 8.190 nan 0.000 0.458 174 P HA 0.257 nan 4.420 nan 0.000 0.267 174 P C -0.409 176.962 177.300 0.120 0.000 1.200 174 P CA 0.428 63.559 63.100 0.051 0.000 0.772 174 P CB 0.303 32.022 31.700 0.031 0.000 0.855 175 T N 0.317 114.938 114.554 0.113 0.000 2.876 175 T HA 0.799 5.127 4.350 -0.036 0.000 0.289 175 T C -0.452 174.325 174.700 0.128 0.000 1.014 175 T CA -0.756 61.409 62.100 0.109 0.000 0.986 175 T CB 0.815 69.728 68.868 0.075 0.000 1.021 175 T HN 0.133 nan 8.240 nan 0.000 0.458 176 I N 1.431 122.071 120.570 0.118 0.000 2.533 176 I HA 0.614 4.762 4.170 -0.036 0.000 0.290 176 I C -0.137 176.039 176.117 0.099 0.000 1.056 176 I CA -1.421 59.942 61.300 0.105 0.000 1.057 176 I CB 2.092 40.141 38.000 0.083 0.000 1.240 176 I HN 0.922 nan 8.210 nan 0.000 0.423 177 A N 4.752 127.615 122.820 0.071 0.000 2.260 177 A HA 0.806 5.105 4.320 -0.036 0.000 0.308 177 A C 0.043 177.625 177.584 -0.004 0.000 1.254 177 A CA -0.466 51.606 52.037 0.059 0.000 0.874 177 A CB 0.701 19.683 19.000 -0.029 0.000 1.153 177 A HN 0.811 nan 8.150 nan 0.000 0.527 178 A N 3.884 126.757 122.820 0.090 0.000 2.366 178 A HA 0.588 4.886 4.320 -0.036 0.000 0.322 178 A C -0.200 177.378 177.584 -0.011 0.000 1.397 178 A CA -0.303 51.782 52.037 0.079 0.000 0.984 178 A CB -0.398 18.740 19.000 0.230 0.000 1.149 178 A HN 0.740 nan 8.150 nan 0.000 0.540 179 I N 2.727 123.182 120.570 -0.191 0.000 2.282 179 I HA 0.167 4.315 4.170 -0.036 0.000 0.290 179 I C -0.238 175.845 176.117 -0.057 0.000 1.090 179 I CA -0.145 60.976 61.300 -0.299 0.000 1.231 179 I CB 0.919 38.658 38.000 -0.435 0.000 1.434 179 I HN 0.544 nan 8.210 nan 0.000 0.487 180 D N 5.170 125.606 120.400 0.060 0.000 2.424 180 D HA 0.297 4.915 4.640 -0.036 0.000 0.220 180 D C 0.670 177.011 176.300 0.069 0.000 1.150 180 D CA 0.263 54.303 54.000 0.066 0.000 0.831 180 D CB 1.310 42.163 40.800 0.088 0.000 0.981 180 D HN 0.752 nan 8.370 nan 0.000 0.500 181 G N 0.043 108.891 108.800 0.080 0.000 2.500 181 G HA2 0.254 4.192 3.960 -0.036 0.000 0.299 181 G HA3 0.254 4.192 3.960 -0.036 0.000 0.299 181 G C -1.561 173.392 174.900 0.089 0.000 1.242 181 G CA -0.788 44.360 45.100 0.081 0.000 0.859 181 G HN 0.073 nan 8.290 nan 0.000 0.481 182 L N 1.365 122.642 121.223 0.090 0.000 2.513 182 L HA 0.596 4.914 4.340 -0.036 0.000 0.272 182 L C 0.547 177.505 176.870 0.147 0.000 1.187 182 L CA 0.342 55.233 54.840 0.085 0.000 0.895 182 L CB 0.490 42.585 42.059 0.060 0.000 1.147 182 L HN 1.093 nan 8.230 nan 0.000 0.483 183 A N 7.427 130.315 122.820 0.114 0.000 2.545 183 A HA 0.640 4.939 4.320 -0.036 0.000 0.300 183 A C -1.030 176.611 177.584 0.095 0.000 1.252 183 A CA -0.515 51.620 52.037 0.162 0.000 0.753 183 A CB 0.163 19.206 19.000 0.073 0.000 1.144 183 A HN 0.662 nan 8.150 nan 0.000 0.457 184 L N 2.140 123.420 121.223 0.095 0.000 2.346 184 L HA 0.698 5.017 4.340 -0.036 0.000 0.274 184 L C 1.325 178.232 176.870 0.062 0.000 1.007 184 L CA -0.065 54.812 54.840 0.062 0.000 0.818 184 L CB 1.822 43.910 42.059 0.049 0.000 1.284 184 L HN 1.050 nan 8.230 nan 0.000 0.424 185 G N 2.128 110.956 108.800 0.047 0.000 2.660 185 G HA2 -0.375 3.564 3.960 -0.036 0.000 0.321 185 G HA3 -0.375 3.564 3.960 -0.036 0.000 0.321 185 G C 0.964 175.893 174.900 0.047 0.000 1.246 185 G CA 0.566 45.691 45.100 0.042 0.000 1.000 185 G HN 0.978 nan 8.290 nan 0.000 0.550 186 G N 0.418 109.244 108.800 0.043 0.000 2.475 186 G HA2 0.113 4.051 3.960 -0.036 0.000 0.220 186 G HA3 0.113 4.051 3.960 -0.036 0.000 0.220 186 G C 1.874 176.813 174.900 0.066 0.000 1.125 186 G CA 2.130 47.252 45.100 0.037 0.000 0.755 186 G HN 1.747 nan 8.290 nan 0.000 0.565 187 G N 0.732 109.588 108.800 0.093 0.000 2.421 187 G HA2 -0.127 3.811 3.960 -0.036 0.000 0.216 187 G HA3 -0.127 3.811 3.960 -0.036 0.000 0.216 187 G C 1.705 176.768 174.900 0.273 0.000 1.171 187 G CA 1.034 46.245 45.100 0.186 0.000 0.775 187 G HN 0.427 nan 8.290 nan 0.000 0.543 188 L N 0.635 121.950 121.223 0.153 0.000 2.093 188 L HA 0.130 4.449 4.340 -0.036 0.000 0.208 188 L C 2.510 179.419 176.870 0.064 0.000 1.085 188 L CA 1.860 56.749 54.840 0.082 0.000 0.755 188 L CB -0.613 41.467 42.059 0.036 0.000 0.904 188 L HN 0.346 nan 8.230 nan 0.000 0.435 189 E N -0.523 119.714 120.200 0.061 0.000 2.150 189 E HA -0.227 4.102 4.350 -0.036 0.000 0.193 189 E C 2.244 178.877 176.600 0.055 0.000 0.985 189 E CA 1.256 57.679 56.400 0.039 0.000 0.814 189 E CB -0.222 29.492 29.700 0.023 0.000 0.752 189 E HN 0.568 nan 8.360 nan 0.000 0.466 190 L N 0.464 121.745 121.223 0.096 0.000 2.027 190 L HA -0.153 4.166 4.340 -0.036 0.000 0.206 190 L C 2.354 179.310 176.870 0.143 0.000 1.074 190 L CA 1.356 56.267 54.840 0.118 0.000 0.745 190 L CB -0.248 41.904 42.059 0.155 0.000 0.898 190 L HN 0.123 nan 8.230 nan 0.000 0.433 191 A N -0.179 122.744 122.820 0.171 0.000 1.972 191 A HA -0.173 4.126 4.320 -0.036 0.000 0.219 191 A C 2.134 179.732 177.584 0.023 0.000 1.169 191 A CA 1.439 53.516 52.037 0.066 0.000 0.635 191 A CB -0.698 18.239 19.000 -0.105 0.000 0.810 191 A HN 0.530 nan 8.150 nan 0.000 0.446 192 L N -1.102 120.135 121.223 0.023 0.000 2.291 192 L HA -0.099 4.220 4.340 -0.036 0.000 0.214 192 L C 2.868 179.747 176.870 0.015 0.000 1.120 192 L CA 0.723 55.567 54.840 0.007 0.000 0.799 192 L CB -0.314 41.746 42.059 0.001 0.000 0.925 192 L HN 0.431 nan 8.230 nan 0.000 0.446 193 A N -1.152 121.685 122.820 0.028 0.000 2.066 193 A HA -0.055 4.244 4.320 -0.036 0.000 0.218 193 A C 1.225 178.827 177.584 0.031 0.000 1.157 193 A CA 0.168 52.220 52.037 0.025 0.000 0.670 193 A CB -0.649 18.367 19.000 0.028 0.000 0.804 193 A HN 0.424 nan 8.150 nan 0.000 0.453 194 C N 0.691 120.017 119.300 0.043 0.000 2.604 194 C HA 0.191 4.630 4.460 -0.036 0.000 0.396 194 C C 1.383 176.396 174.990 0.038 0.000 1.282 194 C CA -0.505 58.544 59.018 0.050 0.000 2.292 194 C CB 0.285 28.065 27.740 0.067 0.000 2.633 194 C HN 0.595 nan 8.230 nan 0.000 0.620 195 D N 0.626 121.054 120.400 0.047 0.000 2.144 195 D HA 0.038 4.657 4.640 -0.036 0.000 0.200 195 D C 0.293 176.622 176.300 0.048 0.000 0.978 195 D CA 1.527 55.550 54.000 0.038 0.000 0.833 195 D CB 0.207 41.029 40.800 0.036 0.000 0.961 195 D HN 0.517 nan 8.370 nan 0.000 0.470 196 I N 0.081 120.696 120.570 0.075 0.000 2.582 196 I HA 0.303 4.452 4.170 -0.036 0.000 0.292 196 I C -0.361 175.789 176.117 0.055 0.000 1.066 196 I CA -0.749 60.599 61.300 0.080 0.000 1.053 196 I CB 2.579 40.674 38.000 0.158 0.000 1.241 196 I HN -0.434 nan 8.210 nan 0.000 0.421 197 R N 4.327 124.839 120.500 0.020 0.000 2.387 197 R HA 0.760 5.079 4.340 -0.036 0.000 0.314 197 R C -1.346 174.956 176.300 0.003 0.000 0.958 197 R CA -0.739 55.351 56.100 -0.016 0.000 0.846 197 R CB 2.462 32.726 30.300 -0.060 0.000 1.147 197 R HN 0.297 nan 8.270 nan 0.000 0.447 198 V N 1.974 121.889 119.914 0.001 0.000 2.604 198 V HA 0.841 4.939 4.120 -0.036 0.000 0.305 198 V C -0.578 175.499 176.094 -0.027 0.000 1.043 198 V CA -0.620 61.700 62.300 0.033 0.000 0.888 198 V CB 1.799 33.654 31.823 0.053 0.000 0.995 198 V HN 0.947 nan 8.190 nan 0.000 0.429 199 A N 3.296 126.106 122.820 -0.016 0.000 2.549 199 A HA 0.928 5.226 4.320 -0.036 0.000 0.297 199 A C -0.296 177.280 177.584 -0.012 0.000 1.061 199 A CA -0.213 51.800 52.037 -0.040 0.000 0.690 199 A CB 1.582 20.534 19.000 -0.079 0.000 1.287 199 A HN 1.480 nan 8.150 nan 0.000 0.402 200 A N 0.796 123.612 122.820 -0.008 0.000 2.462 200 A HA 0.478 4.777 4.320 -0.036 0.000 0.243 200 A C 1.496 179.079 177.584 -0.002 0.000 1.076 200 A CA 0.436 52.475 52.037 0.004 0.000 0.773 200 A CB -0.112 18.895 19.000 0.012 0.000 1.010 200 A HN 2.103 nan 8.150 nan 0.000 0.493 201 S N 0.960 116.660 115.700 0.002 0.000 2.442 201 S HA -0.150 4.299 4.470 -0.036 0.000 0.236 201 S C 1.440 176.039 174.600 -0.001 0.000 1.007 201 S CA 1.434 59.633 58.200 -0.001 0.000 0.965 201 S CB -0.551 62.650 63.200 0.002 0.000 0.773 201 S HN 1.465 nan 8.310 nan 0.000 0.504 202 S N 0.801 116.502 115.700 0.003 0.000 2.605 202 S HA 0.631 5.080 4.470 -0.036 0.000 0.217 202 S C 0.575 175.178 174.600 0.005 0.000 0.958 202 S CA -0.189 58.014 58.200 0.005 0.000 0.919 202 S CB -0.285 62.920 63.200 0.008 0.000 0.780 202 S HN 0.734 nan 8.310 nan 0.000 0.507 203 A N 2.079 124.899 122.820 -0.000 0.000 2.388 203 A HA 0.600 4.898 4.320 -0.036 0.000 0.257 203 A C 0.133 177.714 177.584 -0.004 0.000 1.095 203 A CA -0.440 51.596 52.037 -0.002 0.000 0.791 203 A CB 0.427 19.416 19.000 -0.019 0.000 1.029 203 A HN 0.256 nan 8.150 nan 0.000 0.489 204 K N 1.971 122.374 120.400 0.004 0.000 2.221 204 K HA 0.636 4.935 4.320 -0.036 0.000 0.258 204 K C -0.501 176.102 176.600 0.004 0.000 0.944 204 K CA -0.103 56.187 56.287 0.005 0.000 0.823 204 K CB 1.634 34.142 32.500 0.013 0.000 1.113 204 K HN 0.919 nan 8.250 nan 0.000 0.431 205 M N -1.011 118.588 119.600 -0.003 0.000 2.465 205 M HA 0.788 5.246 4.480 -0.036 0.000 0.284 205 M C -0.576 175.724 176.300 -0.000 0.000 1.212 205 M CA -0.751 54.547 55.300 -0.003 0.000 0.910 205 M CB 2.614 35.195 32.600 -0.031 0.000 1.725 205 M HN 0.573 nan 8.290 nan 0.000 0.477 206 G N 1.665 110.470 108.800 0.008 0.000 2.356 206 G HA2 0.522 4.461 3.960 -0.036 0.000 0.294 206 G HA3 0.522 4.461 3.960 -0.036 0.000 0.294 206 G C -2.468 172.440 174.900 0.015 0.000 1.423 206 G CA -1.097 44.007 45.100 0.007 0.000 0.806 206 G HN 0.808 nan 8.290 nan 0.000 0.527 207 L N 1.445 122.675 121.223 0.011 0.000 2.345 207 L HA 0.422 4.741 4.340 -0.036 0.000 0.274 207 L C 0.950 177.834 176.870 0.022 0.000 0.999 207 L CA -0.945 53.905 54.840 0.016 0.000 0.849 207 L CB 1.816 43.879 42.059 0.006 0.000 1.220 207 L HN 0.601 nan 8.230 nan 0.000 0.422 208 V N -1.456 118.475 119.914 0.029 0.000 3.177 208 V HA 0.203 4.301 4.120 -0.036 0.000 0.342 208 V C 1.319 177.436 176.094 0.037 0.000 1.379 208 V CA -0.016 62.304 62.300 0.033 0.000 1.191 208 V CB 0.111 31.953 31.823 0.031 0.000 1.167 208 V HN 0.640 nan 8.190 nan 0.000 0.471 209 E N 2.391 122.613 120.200 0.038 0.000 2.130 209 E HA -0.202 4.126 4.350 -0.036 0.000 0.196 209 E C 2.402 179.029 176.600 0.045 0.000 0.998 209 E CA 2.433 58.857 56.400 0.041 0.000 0.806 209 E CB -0.691 29.033 29.700 0.039 0.000 0.738 209 E HN 0.921 nan 8.360 nan 0.000 0.459 210 T N -1.251 113.336 114.554 0.056 0.000 2.881 210 T HA -0.135 4.194 4.350 -0.036 0.000 0.270 210 T C 1.631 176.359 174.700 0.046 0.000 1.068 210 T CA 1.080 63.218 62.100 0.062 0.000 1.131 210 T CB -0.115 68.810 68.868 0.095 0.000 0.871 210 T HN 0.051 nan 8.240 nan 0.000 0.479 211 K N 0.459 120.884 120.400 0.042 0.000 2.362 211 K HA 0.203 4.502 4.320 -0.036 0.000 0.200 211 K C 1.530 178.146 176.600 0.027 0.000 1.046 211 K CA 0.613 56.919 56.287 0.032 0.000 0.952 211 K CB -0.135 32.383 32.500 0.030 0.000 0.753 211 K HN 0.404 nan 8.250 nan 0.000 0.466 212 L N -0.084 121.157 121.223 0.030 0.000 2.700 212 L HA 0.206 4.525 4.340 -0.036 0.000 0.234 212 L C 0.438 177.325 176.870 0.027 0.000 1.156 212 L CA -0.135 54.722 54.840 0.028 0.000 0.946 212 L CB 0.242 42.319 42.059 0.030 0.000 1.216 212 L HN 0.106 nan 8.230 nan 0.000 0.493 213 A N 0.626 123.462 122.820 0.028 0.000 2.847 213 A HA -0.233 4.065 4.320 -0.036 0.000 0.263 213 A C 0.475 178.077 177.584 0.030 0.000 1.391 213 A CA 1.583 53.636 52.037 0.026 0.000 0.866 213 A CB -2.442 16.570 19.000 0.019 0.000 1.057 213 A HN 0.568 nan 8.150 nan 0.000 0.673 214 I N -3.427 117.165 120.570 0.036 0.000 3.595 214 I HA 0.951 5.099 4.170 -0.036 0.000 0.289 214 I C 0.202 176.345 176.117 0.043 0.000 1.145 214 I CA -1.265 60.058 61.300 0.037 0.000 1.071 214 I CB 1.725 39.748 38.000 0.039 0.000 1.364 214 I HN 0.542 nan 8.210 nan 0.000 0.486 215 I N -2.699 117.896 120.570 0.041 0.000 3.042 215 I HA 0.684 4.833 4.170 -0.036 0.000 0.310 215 I C -2.851 173.285 176.117 0.031 0.000 1.117 215 I CA -2.569 58.756 61.300 0.042 0.000 1.003 215 I CB 1.799 39.826 38.000 0.044 0.000 1.228 215 I HN 0.229 nan 8.210 nan 0.000 0.443 216 P HA 0.110 nan 4.420 nan 0.000 0.261 216 P C 0.377 177.684 177.300 0.010 0.000 1.183 216 P CA 0.349 63.458 63.100 0.016 0.000 0.761 216 P CB 0.570 32.274 31.700 0.006 0.000 0.785 217 G N 2.337 111.141 108.800 0.007 0.000 3.519 217 G HA2 0.268 4.206 3.960 -0.036 0.000 0.269 217 G HA3 0.268 4.206 3.960 -0.036 0.000 0.269 217 G C 0.842 175.728 174.900 -0.023 0.000 1.028 217 G CA -0.036 45.061 45.100 -0.005 0.000 0.809 217 G HN 0.613 nan 8.290 nan 0.000 0.521 218 G N -0.571 108.218 108.800 -0.018 0.000 3.899 218 G HA2 0.444 4.383 3.960 -0.036 0.000 0.293 218 G HA3 0.444 4.383 3.960 -0.036 0.000 0.293 218 G C 1.006 175.896 174.900 -0.017 0.000 1.054 218 G CA 0.089 45.173 45.100 -0.027 0.000 0.846 218 G HN 1.186 nan 8.290 nan 0.000 0.525 219 G N -0.930 107.861 108.800 -0.015 0.000 2.179 219 G HA2 -0.158 3.780 3.960 -0.036 0.000 0.220 219 G HA3 -0.158 3.780 3.960 -0.036 0.000 0.220 219 G C 1.349 176.242 174.900 -0.011 0.000 0.990 219 G CA 0.438 45.531 45.100 -0.013 0.000 0.646 219 G HN 1.003 nan 8.290 nan 0.000 0.517 220 G N 0.654 109.449 108.800 -0.009 0.000 2.422 220 G HA2 0.004 3.943 3.960 -0.036 0.000 0.218 220 G HA3 0.004 3.943 3.960 -0.036 0.000 0.218 220 G C 1.932 176.818 174.900 -0.023 0.000 1.146 220 G CA 2.503 47.596 45.100 -0.013 0.000 0.769 220 G HN 1.491 nan 8.290 nan 0.000 0.547 221 T N -1.981 112.561 114.554 -0.020 0.000 2.929 221 T HA -0.039 4.290 4.350 -0.036 0.000 0.271 221 T C 2.115 176.798 174.700 -0.030 0.000 1.085 221 T CA 1.476 63.560 62.100 -0.027 0.000 1.125 221 T CB -0.011 68.849 68.868 -0.013 0.000 0.874 221 T HN 0.242 nan 8.240 nan 0.000 0.494 222 Q N 0.670 120.456 119.800 -0.023 0.000 2.387 222 Q HA 0.288 4.607 4.340 -0.036 0.000 0.212 222 Q C 2.563 178.549 176.000 -0.023 0.000 0.925 222 Q CA 0.595 56.385 55.803 -0.021 0.000 0.901 222 Q CB -0.101 28.628 28.738 -0.015 0.000 1.020 222 Q HN 0.535 nan 8.270 nan 0.000 0.545 223 R N 0.260 120.747 120.500 -0.021 0.000 2.119 223 R HA 0.018 4.336 4.340 -0.036 0.000 0.222 223 R C 2.210 178.494 176.300 -0.026 0.000 1.088 223 R CA 0.409 56.497 56.100 -0.020 0.000 0.984 223 R CB -0.166 30.126 30.300 -0.013 0.000 0.884 223 R HN 0.069 nan 8.270 nan 0.000 0.447 224 L N 1.773 122.976 121.223 -0.032 0.000 2.027 224 L HA -0.037 4.282 4.340 -0.036 0.000 0.206 224 L C -1.060 175.781 176.870 -0.048 0.000 1.074 224 L CA 1.879 56.694 54.840 -0.041 0.000 0.745 224 L CB -0.916 41.114 42.059 -0.048 0.000 0.898 224 L HN -0.012 nan 8.230 nan 0.000 0.433 225 P HA -0.134 nan 4.420 nan 0.000 0.217 225 P C 1.511 178.786 177.300 -0.041 0.000 1.150 225 P CA 1.533 64.600 63.100 -0.056 0.000 0.832 225 P CB -0.063 31.602 31.700 -0.058 0.000 0.787 226 R N -0.456 120.024 120.500 -0.034 0.000 2.081 226 R HA -0.040 4.279 4.340 -0.036 0.000 0.235 226 R C 2.284 178.567 176.300 -0.028 0.000 1.131 226 R CA 1.607 57.690 56.100 -0.028 0.000 0.960 226 R CB -0.943 29.343 30.300 -0.023 0.000 0.856 226 R HN 0.151 nan 8.270 nan 0.000 0.436 227 A N 1.140 123.942 122.820 -0.030 0.000 1.897 227 A HA -0.054 4.245 4.320 -0.036 0.000 0.215 227 A C 1.939 179.503 177.584 -0.035 0.000 1.181 227 A CA 1.246 53.264 52.037 -0.031 0.000 0.620 227 A CB -0.216 18.765 19.000 -0.031 0.000 0.821 227 A HN 0.470 nan 8.150 nan 0.000 0.443 228 I N -5.246 115.301 120.570 -0.038 0.000 4.147 228 I HA 0.562 4.710 4.170 -0.036 0.000 0.329 228 I C 0.584 176.678 176.117 -0.039 0.000 1.424 228 I CA 0.112 61.388 61.300 -0.039 0.000 1.127 228 I CB 0.181 38.156 38.000 -0.042 0.000 1.128 228 I HN 0.435 nan 8.210 nan 0.000 0.417 229 G N 1.996 110.772 108.800 -0.039 0.000 2.712 229 G HA2 -0.227 3.712 3.960 -0.036 0.000 0.686 229 G HA3 -0.227 3.712 3.960 -0.036 0.000 0.686 229 G C -0.106 174.764 174.900 -0.051 0.000 1.181 229 G CA 0.017 45.094 45.100 -0.039 0.000 0.762 229 G HN 0.281 nan 8.290 nan 0.000 0.641 230 M N 1.276 120.847 119.600 -0.049 0.000 2.086 230 M HA -0.069 4.390 4.480 -0.036 0.000 0.261 230 M C 2.705 178.956 176.300 -0.082 0.000 1.067 230 M CA 2.960 58.222 55.300 -0.064 0.000 1.116 230 M CB -0.319 32.255 32.600 -0.045 0.000 1.348 230 M HN 0.873 nan 8.290 nan 0.000 0.407 231 S N 0.461 116.127 115.700 -0.056 0.000 2.348 231 S HA -0.131 4.318 4.470 -0.036 0.000 0.221 231 S C 1.757 176.316 174.600 -0.069 0.000 1.033 231 S CA 1.419 59.589 58.200 -0.050 0.000 1.010 231 S CB -0.426 62.761 63.200 -0.021 0.000 0.891 231 S HN 0.560 nan 8.310 nan 0.000 0.442 232 L N 0.942 122.130 121.223 -0.058 0.000 2.131 232 L HA -0.047 4.271 4.340 -0.036 0.000 0.210 232 L C 2.803 179.619 176.870 -0.089 0.000 1.092 232 L CA 1.098 55.903 54.840 -0.059 0.000 0.759 232 L CB -0.553 41.480 42.059 -0.044 0.000 0.903 232 L HN 0.399 nan 8.230 nan 0.000 0.435 233 A N 0.010 122.764 122.820 -0.110 0.000 1.929 233 A HA -0.178 4.120 4.320 -0.036 0.000 0.216 233 A C 2.325 179.764 177.584 -0.241 0.000 1.176 233 A CA 1.385 53.340 52.037 -0.137 0.000 0.628 233 A CB -0.235 18.693 19.000 -0.119 0.000 0.816 233 A HN 0.281 nan 8.150 nan 0.000 0.444 234 K N -0.482 119.718 120.400 -0.334 0.000 2.026 234 K HA -0.168 4.130 4.320 -0.036 0.000 0.208 234 K C 2.116 178.336 176.600 -0.633 0.000 1.048 234 K CA 1.525 57.374 56.287 -0.730 0.000 0.929 234 K CB -0.141 31.942 32.500 -0.695 0.000 0.713 234 K HN 0.673 nan 8.250 nan 0.000 0.439 235 E N 1.099 121.160 120.200 -0.232 0.000 2.085 235 E HA -0.198 4.130 4.350 -0.036 0.000 0.194 235 E C 1.930 178.514 176.600 -0.026 0.000 0.994 235 E CA 1.012 57.389 56.400 -0.039 0.000 0.801 235 E CB 0.015 29.715 29.700 -0.001 0.000 0.743 235 E HN 0.209 nan 8.360 nan 0.000 0.453 236 L N 0.429 121.609 121.223 -0.072 0.000 2.056 236 L HA -0.160 4.159 4.340 -0.036 0.000 0.207 236 L C 2.506 179.360 176.870 -0.026 0.000 1.078 236 L CA 0.886 55.703 54.840 -0.038 0.000 0.749 236 L CB -0.318 41.713 42.059 -0.048 0.000 0.901 236 L HN 0.255 nan 8.230 nan 0.000 0.433 237 I N -1.132 119.384 120.570 -0.091 0.000 2.353 237 I HA -0.245 3.904 4.170 -0.036 0.000 0.248 237 I C 2.377 178.563 176.117 0.115 0.000 1.119 237 I CA 1.319 62.596 61.300 -0.038 0.000 1.417 237 I CB -0.265 37.664 38.000 -0.119 0.000 1.078 237 I HN 0.141 nan 8.210 nan 0.000 0.421 238 F N 0.959 120.911 119.950 0.003 0.000 2.186 238 F HA -0.205 4.301 4.527 -0.035 0.000 0.299 238 F C 2.732 178.534 175.800 0.004 0.000 1.090 238 F CA 1.086 59.087 58.000 0.003 0.000 1.307 238 F CB -0.156 38.845 39.000 0.002 0.000 1.019 238 F HN 0.179 nan 8.300 nan 0.000 0.489 239 S N -0.039 115.779 115.700 0.196 0.000 2.535 239 S HA 0.388 4.836 4.470 -0.036 0.000 0.214 239 S C 1.180 175.824 174.600 0.073 0.000 0.980 239 S CA 0.192 58.458 58.200 0.109 0.000 0.907 239 S CB 0.318 63.568 63.200 0.083 0.000 0.790 239 S HN 0.356 nan 8.310 nan 0.000 0.510 240 A N 1.130 123.993 122.820 0.072 0.000 2.745 240 A HA -0.249 4.049 4.320 -0.036 0.000 0.296 240 A C 0.481 178.085 177.584 0.034 0.000 1.500 240 A CA 1.093 53.160 52.037 0.048 0.000 0.766 240 A CB -2.393 16.636 19.000 0.049 0.000 1.030 240 A HN 0.785 nan 8.150 nan 0.000 0.489 241 R N -0.304 120.213 120.500 0.028 0.000 2.539 241 R HA 0.504 4.823 4.340 -0.036 0.000 0.275 241 R C -0.308 176.000 176.300 0.013 0.000 1.077 241 R CA -0.082 56.030 56.100 0.020 0.000 1.097 241 R CB 0.700 31.011 30.300 0.018 0.000 1.018 241 R HN 0.328 nan 8.270 nan 0.000 0.483 242 V N 6.273 126.195 119.914 0.012 0.000 2.398 242 V HA 0.340 4.438 4.120 -0.036 0.000 0.286 242 V C 0.095 176.191 176.094 0.004 0.000 1.026 242 V CA -0.659 61.646 62.300 0.009 0.000 0.868 242 V CB 1.435 33.265 31.823 0.013 0.000 0.982 242 V HN 0.651 nan 8.190 nan 0.000 0.443 243 L N 3.744 124.966 121.223 -0.002 0.000 2.332 243 L HA 0.657 4.976 4.340 -0.036 0.000 0.269 243 L C -0.213 176.653 176.870 -0.007 0.000 1.016 243 L CA -0.879 53.958 54.840 -0.006 0.000 0.809 243 L CB 1.732 43.784 42.059 -0.012 0.000 1.280 243 L HN 0.751 nan 8.230 nan 0.000 0.447 244 D N -0.316 120.080 120.400 -0.007 0.000 2.385 244 D HA 0.257 4.876 4.640 -0.036 0.000 0.254 244 D C 1.107 177.398 176.300 -0.014 0.000 1.053 244 D CA -0.411 53.585 54.000 -0.007 0.000 0.992 244 D CB 1.150 41.948 40.800 -0.003 0.000 1.145 244 D HN 0.545 nan 8.370 nan 0.000 0.523 245 G N -0.296 108.495 108.800 -0.015 0.000 2.503 245 G HA2 -0.391 3.548 3.960 -0.036 0.000 0.221 245 G HA3 -0.391 3.548 3.960 -0.036 0.000 0.221 245 G C 1.274 176.163 174.900 -0.017 0.000 1.131 245 G CA 1.197 46.285 45.100 -0.020 0.000 0.756 245 G HN 0.595 nan 8.290 nan 0.000 0.572 246 K N 0.418 120.812 120.400 -0.011 0.000 2.057 246 K HA -0.044 4.254 4.320 -0.036 0.000 0.206 246 K C 2.381 178.973 176.600 -0.013 0.000 1.050 246 K CA 1.333 57.614 56.287 -0.010 0.000 0.935 246 K CB -0.120 32.377 32.500 -0.006 0.000 0.715 246 K HN 0.415 nan 8.250 nan 0.000 0.439 247 E N -0.044 120.148 120.200 -0.013 0.000 2.208 247 E HA -0.117 4.211 4.350 -0.036 0.000 0.193 247 E C 1.883 178.470 176.600 -0.020 0.000 0.988 247 E CA 0.730 57.122 56.400 -0.014 0.000 0.828 247 E CB 0.008 29.702 29.700 -0.011 0.000 0.763 247 E HN 0.390 nan 8.360 nan 0.000 0.478 248 A N 1.827 124.632 122.820 -0.024 0.000 1.898 248 A HA -0.218 4.081 4.320 -0.036 0.000 0.216 248 A C 2.110 179.671 177.584 -0.037 0.000 1.181 248 A CA 1.714 53.731 52.037 -0.033 0.000 0.620 248 A CB -0.277 18.699 19.000 -0.040 0.000 0.819 248 A HN 0.014 nan 8.150 nan 0.000 0.442 249 K N 0.363 120.742 120.400 -0.035 0.000 2.057 249 K HA 0.024 4.323 4.320 -0.036 0.000 0.207 249 K C 1.962 178.540 176.600 -0.036 0.000 1.049 249 K CA 1.708 57.971 56.287 -0.040 0.000 0.931 249 K CB -0.633 31.848 32.500 -0.032 0.000 0.714 249 K HN 0.298 nan 8.250 nan 0.000 0.440 250 A N 0.335 123.138 122.820 -0.027 0.000 1.940 250 A HA -0.123 4.176 4.320 -0.036 0.000 0.219 250 A C 2.097 179.666 177.584 -0.026 0.000 1.176 250 A CA 2.044 54.068 52.037 -0.023 0.000 0.631 250 A CB -0.874 18.116 19.000 -0.017 0.000 0.814 250 A HN 0.314 nan 8.150 nan 0.000 0.446 251 V N -3.771 116.126 119.914 -0.028 0.000 3.623 251 V HA 0.494 4.592 4.120 -0.036 0.000 0.271 251 V C 1.435 177.508 176.094 -0.036 0.000 1.248 251 V CA 0.748 63.030 62.300 -0.030 0.000 1.156 251 V CB -0.903 30.902 31.823 -0.029 0.000 0.870 251 V HN 1.534 nan 8.190 nan 0.000 0.453 252 G N 0.618 109.393 108.800 -0.041 0.000 2.143 252 G HA2 -0.290 3.649 3.960 -0.036 0.000 0.249 252 G HA3 -0.290 3.649 3.960 -0.036 0.000 0.249 252 G C 0.441 175.310 174.900 -0.052 0.000 0.981 252 G CA 0.494 45.565 45.100 -0.049 0.000 0.665 252 G HN 0.639 nan 8.290 nan 0.000 0.528 253 L N 0.851 122.044 121.223 -0.049 0.000 2.141 253 L HA 0.391 4.709 4.340 -0.036 0.000 0.209 253 L C 1.530 178.365 176.870 -0.059 0.000 1.094 253 L CA 2.117 56.926 54.840 -0.050 0.000 0.763 253 L CB -0.118 41.913 42.059 -0.047 0.000 0.908 253 L HN 0.698 nan 8.230 nan 0.000 0.437 254 I N -5.611 114.919 120.570 -0.066 0.000 2.846 254 I HA 0.402 4.551 4.170 -0.036 0.000 0.307 254 I C 0.623 176.672 176.117 -0.114 0.000 1.053 254 I CA -0.537 60.717 61.300 -0.076 0.000 1.050 254 I CB 1.840 39.801 38.000 -0.066 0.000 1.239 254 I HN -0.267 nan 8.210 nan 0.000 0.439 255 S N 0.300 115.899 115.700 -0.169 0.000 2.456 255 S HA 0.209 4.658 4.470 -0.036 0.000 0.224 255 S C 0.172 174.418 174.600 -0.591 0.000 1.035 255 S CA 0.375 58.353 58.200 -0.370 0.000 0.940 255 S CB -0.159 62.778 63.200 -0.439 0.000 0.799 255 S HN 0.612 nan 8.310 nan 0.000 0.508 256 H N -0.127 118.932 119.070 -0.018 0.000 2.667 256 H HA 0.637 5.171 4.556 -0.036 0.000 0.353 256 H C -1.213 174.100 175.328 -0.026 0.000 1.072 256 H CA -0.426 55.609 56.048 -0.021 0.000 1.214 256 H CB 1.682 31.429 29.762 -0.024 0.000 1.600 256 H HN 0.027 nan 8.280 nan 0.000 0.527 257 V N 5.176 125.139 119.914 0.081 0.000 2.735 257 V HA 0.592 4.690 4.120 -0.036 0.000 0.310 257 V C -1.557 174.558 176.094 0.036 0.000 1.061 257 V CA -0.696 61.626 62.300 0.037 0.000 0.913 257 V CB 1.848 33.676 31.823 0.008 0.000 1.005 257 V HN 0.574 nan 8.190 nan 0.000 0.428 258 L N 2.869 124.105 121.223 0.022 0.000 2.540 258 L HA 0.776 5.095 4.340 -0.036 0.000 0.256 258 L C -0.590 176.285 176.870 0.009 0.000 1.001 258 L CA -1.043 53.805 54.840 0.014 0.000 0.843 258 L CB 1.171 43.234 42.059 0.008 0.000 1.436 258 L HN 0.505 nan 8.230 nan 0.000 0.410 259 E N 0.986 121.190 120.200 0.007 0.000 2.452 259 E HA 0.173 4.502 4.350 -0.036 0.000 0.261 259 E C -0.389 176.216 176.600 0.009 0.000 0.987 259 E CA 0.442 56.846 56.400 0.007 0.000 0.926 259 E CB 0.543 30.246 29.700 0.005 0.000 0.934 259 E HN 0.668 nan 8.360 nan 0.000 0.452 260 Q N 2.592 122.398 119.800 0.011 0.000 2.421 260 Q HA 0.132 4.451 4.340 -0.036 0.000 0.255 260 Q C -0.693 175.316 176.000 0.014 0.000 1.013 260 Q CA -0.184 55.629 55.803 0.015 0.000 0.895 260 Q CB 0.497 29.245 28.738 0.016 0.000 1.271 260 Q HN 0.591 nan 8.270 nan 0.000 0.460 261 N N 0.737 119.448 118.700 0.019 0.000 2.483 261 N HA 0.109 4.828 4.740 -0.036 0.000 0.285 261 N C 0.295 175.816 175.510 0.018 0.000 1.210 261 N CA -0.575 52.485 53.050 0.017 0.000 0.931 261 N CB 0.404 38.902 38.487 0.018 0.000 1.220 261 N HN 0.678 nan 8.380 nan 0.000 0.542 262 Q N -0.662 119.147 119.800 0.015 0.000 2.173 262 Q HA -0.233 4.086 4.340 -0.036 0.000 0.208 262 Q C 0.554 176.564 176.000 0.017 0.000 0.989 262 Q CA 1.617 57.428 55.803 0.014 0.000 0.872 262 Q CB 0.043 28.788 28.738 0.012 0.000 0.909 262 Q HN 0.677 nan 8.270 nan 0.000 0.420 263 E N -0.902 119.311 120.200 0.022 0.000 2.285 263 E HA -0.045 4.284 4.350 -0.036 0.000 0.194 263 E C 0.923 177.539 176.600 0.026 0.000 0.997 263 E CA 0.904 57.319 56.400 0.025 0.000 0.845 263 E CB 0.086 29.807 29.700 0.035 0.000 0.782 263 E HN 0.619 nan 8.360 nan 0.000 0.491 264 G N 2.701 111.519 108.800 0.030 0.000 2.137 264 G HA2 -0.229 3.709 3.960 -0.036 0.000 0.237 264 G HA3 -0.229 3.709 3.960 -0.036 0.000 0.237 264 G C 0.044 174.972 174.900 0.046 0.000 1.002 264 G CA 0.598 45.717 45.100 0.031 0.000 0.702 264 G HN 0.378 nan 8.290 nan 0.000 0.515 265 D N -1.482 118.957 120.400 0.066 0.000 2.760 265 D HA 0.552 5.171 4.640 -0.036 0.000 0.314 265 D C 1.462 177.842 176.300 0.132 0.000 1.464 265 D CA 0.789 54.858 54.000 0.116 0.000 0.797 265 D CB -0.077 40.808 40.800 0.142 0.000 1.149 265 D HN 0.574 nan 8.370 nan 0.000 0.455 266 A N 1.051 123.915 122.820 0.075 0.000 1.883 266 A HA 0.048 4.346 4.320 -0.036 0.000 0.217 266 A C 2.388 179.995 177.584 0.039 0.000 1.186 266 A CA 2.125 54.189 52.037 0.044 0.000 0.624 266 A CB -0.771 18.244 19.000 0.025 0.000 0.822 266 A HN 0.418 nan 8.150 nan 0.000 0.444 267 A N -1.411 121.443 122.820 0.056 0.000 1.883 267 A HA -0.180 4.119 4.320 -0.036 0.000 0.217 267 A C 2.169 179.792 177.584 0.064 0.000 1.186 267 A CA 1.865 53.929 52.037 0.046 0.000 0.624 267 A CB -0.915 18.112 19.000 0.045 0.000 0.822 267 A HN 0.819 nan 8.150 nan 0.000 0.444 268 Y N 0.514 120.814 120.300 -0.000 0.000 2.224 268 Y HA -0.195 4.334 4.550 -0.035 0.000 0.289 268 Y C 2.400 178.288 175.900 -0.021 0.000 1.146 268 Y CA 1.936 60.037 58.100 0.001 0.000 1.182 268 Y CB -0.139 38.330 38.460 0.015 0.000 0.983 268 Y HN 0.171 nan 8.280 nan 0.000 0.524 269 R N 0.449 120.853 120.500 -0.160 0.000 2.092 269 R HA -0.111 4.208 4.340 -0.036 0.000 0.231 269 R C 2.148 178.311 176.300 -0.229 0.000 1.119 269 R CA 1.468 57.424 56.100 -0.241 0.000 0.970 269 R CB -0.613 29.637 30.300 -0.084 0.000 0.864 269 R HN 0.239 nan 8.270 nan 0.000 0.440 270 K N 1.180 121.486 120.400 -0.157 0.000 2.097 270 K HA 0.024 4.323 4.320 -0.036 0.000 0.205 270 K C 1.800 178.270 176.600 -0.216 0.000 1.050 270 K CA 1.496 57.682 56.287 -0.169 0.000 0.938 270 K CB -0.321 32.105 32.500 -0.123 0.000 0.718 270 K HN 0.084 nan 8.250 nan 0.000 0.442 271 A N 0.737 123.437 122.820 -0.200 0.000 1.898 271 A HA -0.065 4.234 4.320 -0.036 0.000 0.216 271 A C 2.200 179.620 177.584 -0.272 0.000 1.181 271 A CA 1.477 53.398 52.037 -0.193 0.000 0.620 271 A CB -0.652 18.288 19.000 -0.101 0.000 0.819 271 A HN 0.318 nan 8.150 nan 0.000 0.442 272 L N -0.653 120.351 121.223 -0.366 0.000 2.046 272 L HA -0.205 4.114 4.340 -0.036 0.000 0.208 272 L C 2.424 179.132 176.870 -0.270 0.000 1.077 272 L CA 1.803 56.438 54.840 -0.342 0.000 0.747 272 L CB -0.550 41.252 42.059 -0.428 0.000 0.896 272 L HN 0.442 nan 8.230 nan 0.000 0.432 273 D N 0.080 120.325 120.400 -0.258 0.000 2.097 273 D HA -0.203 4.415 4.640 -0.036 0.000 0.197 273 D C 2.059 178.191 176.300 -0.279 0.000 0.984 273 D CA 0.907 54.773 54.000 -0.223 0.000 0.826 273 D CB 0.060 40.745 40.800 -0.192 0.000 0.973 273 D HN 0.071 nan 8.370 nan 0.000 0.460 274 L N 0.603 121.621 121.223 -0.342 0.000 2.017 274 L HA -0.013 4.306 4.340 -0.036 0.000 0.208 274 L C 2.195 178.602 176.870 -0.771 0.000 1.073 274 L CA 2.204 56.759 54.840 -0.474 0.000 0.745 274 L CB -1.193 40.617 42.059 -0.415 0.000 0.894 274 L HN 0.086 nan 8.230 nan 0.000 0.432 275 A N -0.335 122.126 122.820 -0.600 0.000 1.883 275 A HA -0.265 4.034 4.320 -0.036 0.000 0.217 275 A C 2.412 179.763 177.584 -0.389 0.000 1.186 275 A CA 2.007 53.710 52.037 -0.557 0.000 0.624 275 A CB -0.660 18.189 19.000 -0.251 0.000 0.822 275 A HN 0.517 nan 8.150 nan 0.000 0.444 276 R N -0.400 119.945 120.500 -0.259 0.000 2.170 276 R HA -0.167 4.151 4.340 -0.036 0.000 0.242 276 R C 1.920 178.156 176.300 -0.107 0.000 1.145 276 R CA 1.525 57.541 56.100 -0.140 0.000 0.984 276 R CB -0.318 29.910 30.300 -0.119 0.000 0.869 276 R HN 0.702 nan 8.270 nan 0.000 0.455 277 E N -0.436 119.647 120.200 -0.195 0.000 2.268 277 E HA -0.130 4.199 4.350 -0.036 0.000 0.195 277 E C 1.395 178.102 176.600 0.179 0.000 0.995 277 E CA 0.833 57.199 56.400 -0.056 0.000 0.836 277 E CB 0.036 29.677 29.700 -0.098 0.000 0.763 277 E HN 0.451 nan 8.360 nan 0.000 0.491 278 F N -0.339 119.614 119.950 0.005 0.000 2.569 278 F HA -0.034 4.473 4.527 -0.033 0.000 0.295 278 F C 1.755 177.572 175.800 0.028 0.000 1.115 278 F CA -0.588 57.423 58.000 0.018 0.000 1.450 278 F CB 0.169 39.178 39.000 0.014 0.000 1.107 278 F HN 0.004 nan 8.300 nan 0.000 0.563 279 L N 0.988 122.324 121.223 0.188 0.000 2.013 279 L HA -0.168 4.150 4.340 -0.036 0.000 0.212 279 L C -0.611 176.332 176.870 0.121 0.000 1.073 279 L CA 2.031 56.946 54.840 0.125 0.000 0.753 279 L CB -2.280 39.819 42.059 0.066 0.000 0.890 279 L HN -0.040 nan 8.230 nan 0.000 0.432 280 P HA -0.087 nan 4.420 nan 0.000 0.231 280 P C 0.214 177.624 177.300 0.182 0.000 1.158 280 P CA 0.553 63.712 63.100 0.098 0.000 0.763 280 P CB 0.070 31.808 31.700 0.063 0.000 0.805 281 Q N -0.363 119.559 119.800 0.203 0.000 2.256 281 Q HA 0.512 4.831 4.340 -0.036 0.000 0.232 281 Q C 0.896 177.037 176.000 0.235 0.000 0.965 281 Q CA -0.221 55.721 55.803 0.231 0.000 0.908 281 Q CB -0.098 28.708 28.738 0.112 0.000 1.209 281 Q HN -0.005 nan 8.270 nan 0.000 0.489 282 G N 1.741 110.549 108.800 0.013 0.000 2.298 282 G HA2 0.147 4.085 3.960 -0.036 0.000 0.263 282 G HA3 0.147 4.085 3.960 -0.036 0.000 0.263 282 G C -1.838 172.994 174.900 -0.113 0.000 1.229 282 G CA -0.856 44.068 45.100 -0.294 0.000 0.976 282 G HN 0.485 nan 8.290 nan 0.000 0.459 283 P HA -0.130 nan 4.420 nan 0.000 0.216 283 P C 2.021 179.289 177.300 -0.054 0.000 1.150 283 P CA 0.433 63.522 63.100 -0.018 0.000 0.837 283 P CB 0.259 31.969 31.700 0.017 0.000 0.786 284 V N 0.018 119.878 119.914 -0.089 0.000 2.323 284 V HA -0.204 3.895 4.120 -0.036 0.000 0.244 284 V C 2.471 178.497 176.094 -0.113 0.000 1.041 284 V CA 2.130 64.374 62.300 -0.094 0.000 1.025 284 V CB -1.764 29.993 31.823 -0.111 0.000 0.656 284 V HN 0.089 nan 8.190 nan 0.000 0.451 285 A N -0.233 122.495 122.820 -0.153 0.000 1.902 285 A HA -0.223 4.076 4.320 -0.036 0.000 0.217 285 A C 2.255 179.773 177.584 -0.110 0.000 1.181 285 A CA 2.034 53.979 52.037 -0.153 0.000 0.623 285 A CB -0.485 18.402 19.000 -0.189 0.000 0.818 285 A HN 0.397 nan 8.150 nan 0.000 0.443 286 M N -0.517 119.024 119.600 -0.098 0.000 2.080 286 M HA -0.152 4.306 4.480 -0.036 0.000 0.260 286 M C 2.254 178.507 176.300 -0.078 0.000 1.068 286 M CA 1.635 56.880 55.300 -0.091 0.000 1.109 286 M CB -1.189 31.367 32.600 -0.074 0.000 1.342 286 M HN 0.437 nan 8.290 nan 0.000 0.405 287 R N 0.026 120.489 120.500 -0.061 0.000 2.070 287 R HA -0.105 4.214 4.340 -0.036 0.000 0.233 287 R C 2.176 178.448 176.300 -0.047 0.000 1.137 287 R CA 1.823 57.896 56.100 -0.046 0.000 0.945 287 R CB -0.836 29.443 30.300 -0.035 0.000 0.845 287 R HN 0.451 nan 8.270 nan 0.000 0.430 288 V N -1.658 118.224 119.914 -0.055 0.000 2.759 288 V HA 0.001 4.099 4.120 -0.036 0.000 0.256 288 V C 2.195 178.265 176.094 -0.040 0.000 1.080 288 V CA 1.553 63.825 62.300 -0.046 0.000 1.101 288 V CB -0.707 31.082 31.823 -0.056 0.000 0.698 288 V HN 0.245 nan 8.190 nan 0.000 0.477 289 A N 0.729 123.517 122.820 -0.052 0.000 1.898 289 A HA -0.138 4.161 4.320 -0.036 0.000 0.216 289 A C 2.386 179.942 177.584 -0.046 0.000 1.181 289 A CA 1.970 53.979 52.037 -0.046 0.000 0.620 289 A CB -0.514 18.447 19.000 -0.064 0.000 0.819 289 A HN 0.594 nan 8.150 nan 0.000 0.442 290 K N -0.183 120.186 120.400 -0.053 0.000 2.026 290 K HA -0.058 4.241 4.320 -0.036 0.000 0.208 290 K C 1.889 178.471 176.600 -0.030 0.000 1.048 290 K CA 1.288 57.547 56.287 -0.046 0.000 0.929 290 K CB -0.337 32.136 32.500 -0.045 0.000 0.713 290 K HN 0.453 nan 8.250 nan 0.000 0.439 291 L N 0.596 121.803 121.223 -0.026 0.000 1.989 291 L HA -0.226 4.092 4.340 -0.036 0.000 0.211 291 L C 2.683 179.544 176.870 -0.015 0.000 1.071 291 L CA 1.509 56.338 54.840 -0.018 0.000 0.749 291 L CB -0.697 41.352 42.059 -0.017 0.000 0.890 291 L HN 0.326 nan 8.230 nan 0.000 0.431 292 A N 0.106 122.917 122.820 -0.014 0.000 1.908 292 A HA -0.199 4.100 4.320 -0.036 0.000 0.218 292 A C 2.195 179.772 177.584 -0.012 0.000 1.181 292 A CA 1.753 53.785 52.037 -0.008 0.000 0.627 292 A CB -0.682 18.318 19.000 -0.001 0.000 0.818 292 A HN 0.382 nan 8.150 nan 0.000 0.445 293 I N -0.514 120.045 120.570 -0.018 0.000 2.133 293 I HA -0.228 3.921 4.170 -0.036 0.000 0.238 293 I C 2.288 178.395 176.117 -0.017 0.000 1.074 293 I CA 1.314 62.602 61.300 -0.019 0.000 1.342 293 I CB -0.541 37.443 38.000 -0.028 0.000 1.053 293 I HN 0.254 nan 8.210 nan 0.000 0.404 294 N N 0.768 119.458 118.700 -0.017 0.000 2.061 294 N HA -0.226 4.493 4.740 -0.036 0.000 0.193 294 N C 1.898 177.401 175.510 -0.012 0.000 1.030 294 N CA 1.554 54.596 53.050 -0.014 0.000 0.856 294 N CB -0.293 38.187 38.487 -0.013 0.000 1.023 294 N HN 0.421 nan 8.380 nan 0.000 0.424 295 Q N -0.816 118.978 119.800 -0.011 0.000 2.083 295 Q HA 0.089 4.407 4.340 -0.036 0.000 0.198 295 Q C 2.152 178.147 176.000 -0.009 0.000 0.969 295 Q CA 1.284 57.081 55.803 -0.009 0.000 0.838 295 Q CB -0.286 28.447 28.738 -0.008 0.000 0.900 295 Q HN 0.410 nan 8.270 nan 0.000 0.436 296 G N 0.328 109.122 108.800 -0.009 0.000 2.443 296 G HA2 -0.197 3.742 3.960 -0.036 0.000 0.219 296 G HA3 -0.197 3.742 3.960 -0.036 0.000 0.219 296 G C 1.353 176.247 174.900 -0.010 0.000 1.131 296 G CA 0.394 45.489 45.100 -0.009 0.000 0.775 296 G HN 0.148 nan 8.290 nan 0.000 0.547 297 M N 0.484 120.077 119.600 -0.011 0.000 2.374 297 M HA 0.064 4.522 4.480 -0.036 0.000 0.264 297 M C 1.391 177.684 176.300 -0.011 0.000 1.067 297 M CA 0.843 56.136 55.300 -0.012 0.000 1.103 297 M CB -0.233 32.359 32.600 -0.013 0.000 1.402 297 M HN 0.108 nan 8.290 nan 0.000 0.444 298 E N 0.729 120.923 120.200 -0.010 0.000 2.451 298 E HA 0.179 4.508 4.350 -0.036 0.000 0.194 298 E C 0.253 176.849 176.600 -0.008 0.000 1.027 298 E CA 0.013 56.408 56.400 -0.009 0.000 0.914 298 E CB 0.152 29.847 29.700 -0.009 0.000 1.054 298 E HN 0.338 nan 8.360 nan 0.000 0.461 299 V N -2.398 117.511 119.914 -0.008 0.000 3.182 299 V HA 0.396 4.494 4.120 -0.036 0.000 0.308 299 V C -0.289 175.800 176.094 -0.008 0.000 1.240 299 V CA -1.413 60.883 62.300 -0.007 0.000 1.063 299 V CB 1.841 33.660 31.823 -0.007 0.000 1.076 299 V HN 0.015 nan 8.190 nan 0.000 0.446 300 D N 0.717 121.113 120.400 -0.007 0.000 2.400 300 D HA -0.022 4.597 4.640 -0.036 0.000 0.238 300 D C 1.056 177.351 176.300 -0.009 0.000 1.157 300 D CA -0.283 53.712 54.000 -0.008 0.000 0.889 300 D CB 1.496 42.292 40.800 -0.007 0.000 1.199 300 D HN 0.590 nan 8.370 nan 0.000 0.436 301 L N 2.910 124.127 121.223 -0.009 0.000 2.042 301 L HA -0.211 4.108 4.340 -0.036 0.000 0.210 301 L C 2.183 179.047 176.870 -0.011 0.000 1.076 301 L CA 1.434 56.267 54.840 -0.011 0.000 0.749 301 L CB -0.593 41.459 42.059 -0.011 0.000 0.893 301 L HN 0.495 nan 8.230 nan 0.000 0.432 302 V N -1.031 118.877 119.914 -0.011 0.000 2.343 302 V HA -0.276 3.823 4.120 -0.036 0.000 0.247 302 V C 2.428 178.516 176.094 -0.010 0.000 1.051 302 V CA 2.133 64.426 62.300 -0.011 0.000 1.036 302 V CB -1.106 30.711 31.823 -0.010 0.000 0.654 302 V HN 0.510 nan 8.190 nan 0.000 0.451 303 T N 0.391 114.940 114.554 -0.009 0.000 2.821 303 T HA -0.076 4.252 4.350 -0.036 0.000 0.267 303 T C 1.927 176.623 174.700 -0.007 0.000 1.046 303 T CA 1.376 63.472 62.100 -0.007 0.000 1.139 303 T CB -0.544 68.320 68.868 -0.006 0.000 0.871 303 T HN 0.623 nan 8.240 nan 0.000 0.454 304 G N 1.356 110.151 108.800 -0.008 0.000 2.432 304 G HA2 -0.126 3.813 3.960 -0.036 0.000 0.219 304 G HA3 -0.126 3.813 3.960 -0.036 0.000 0.219 304 G C 1.444 176.339 174.900 -0.008 0.000 1.135 304 G CA 0.412 45.507 45.100 -0.008 0.000 0.767 304 G HN 0.444 nan 8.290 nan 0.000 0.550 305 L N 0.356 121.572 121.223 -0.011 0.000 2.156 305 L HA 0.035 4.354 4.340 -0.036 0.000 0.208 305 L C 3.307 180.170 176.870 -0.012 0.000 1.095 305 L CA 0.804 55.636 54.840 -0.015 0.000 0.770 305 L CB -0.291 41.757 42.059 -0.020 0.000 0.914 305 L HN 0.313 nan 8.230 nan 0.000 0.439 306 A N 0.135 122.950 122.820 -0.009 0.000 1.968 306 A HA -0.097 4.202 4.320 -0.036 0.000 0.217 306 A C 2.190 179.775 177.584 0.002 0.000 1.169 306 A CA 1.028 53.062 52.037 -0.005 0.000 0.638 306 A CB -0.434 18.564 19.000 -0.005 0.000 0.812 306 A HN 0.320 nan 8.150 nan 0.000 0.446 307 I N -0.596 119.975 120.570 0.001 0.000 2.315 307 I HA -0.227 3.921 4.170 -0.036 0.000 0.248 307 I C 2.542 178.667 176.117 0.013 0.000 1.117 307 I CA 1.648 62.951 61.300 0.005 0.000 1.404 307 I CB -0.233 37.767 38.000 0.000 0.000 1.071 307 I HN 0.544 nan 8.210 nan 0.000 0.419 308 E N 1.220 121.427 120.200 0.013 0.000 2.077 308 E HA -0.305 4.023 4.350 -0.036 0.000 0.193 308 E C 2.079 178.713 176.600 0.056 0.000 0.989 308 E CA 1.484 57.901 56.400 0.028 0.000 0.800 308 E CB -0.022 29.685 29.700 0.012 0.000 0.746 308 E HN 0.458 nan 8.360 nan 0.000 0.452 309 E N 0.029 120.247 120.200 0.031 0.000 2.038 309 E HA -0.242 4.086 4.350 -0.036 0.000 0.195 309 E C 1.943 178.587 176.600 0.074 0.000 1.000 309 E CA 1.308 57.732 56.400 0.041 0.000 0.803 309 E CB -0.222 29.482 29.700 0.007 0.000 0.750 309 E HN 0.339 nan 8.360 nan 0.000 0.448 310 A N 0.136 122.982 122.820 0.043 0.000 1.972 310 A HA -0.166 4.133 4.320 -0.036 0.000 0.219 310 A C 2.395 180.000 177.584 0.035 0.000 1.169 310 A CA 1.354 53.411 52.037 0.034 0.000 0.635 310 A CB -0.674 18.336 19.000 0.016 0.000 0.810 310 A HN 0.521 nan 8.150 nan 0.000 0.446 311 C N -2.788 116.537 119.300 0.042 0.000 2.486 311 C HA 0.025 4.464 4.460 -0.036 0.000 0.279 311 C C 2.410 177.414 174.990 0.022 0.000 1.302 311 C CA 0.818 59.849 59.018 0.021 0.000 1.720 311 C CB -1.431 26.319 27.740 0.017 0.000 2.030 311 C HN 0.737 nan 8.230 nan 0.000 0.490 312 Y N 2.344 122.624 120.300 -0.033 0.000 2.145 312 Y HA -0.155 4.387 4.550 -0.013 0.000 0.286 312 Y C 2.517 178.396 175.900 -0.035 0.000 1.145 312 Y CA 1.683 59.761 58.100 -0.037 0.000 1.148 312 Y CB -0.566 37.874 38.460 -0.034 0.000 0.981 312 Y HN 0.240 nan 8.280 nan 0.000 0.507 313 A N 0.263 123.161 122.820 0.130 0.000 1.927 313 A HA -0.340 3.958 4.320 -0.036 0.000 0.220 313 A C 2.032 179.587 177.584 -0.048 0.000 1.185 313 A CA 2.253 54.325 52.037 0.058 0.000 0.639 313 A CB -0.865 18.170 19.000 0.059 0.000 0.820 313 A HN 0.716 nan 8.150 nan 0.000 0.451 314 Q N -0.888 118.873 119.800 -0.066 0.000 2.437 314 Q HA -0.104 4.215 4.340 -0.036 0.000 0.210 314 Q C 1.977 177.895 176.000 -0.136 0.000 0.972 314 Q CA 1.549 57.302 55.803 -0.083 0.000 0.903 314 Q CB -0.321 28.379 28.738 -0.064 0.000 0.967 314 Q HN 0.938 nan 8.270 nan 0.000 0.486 315 T N -2.686 111.728 114.554 -0.233 0.000 3.051 315 T HA 0.116 4.445 4.350 -0.036 0.000 0.255 315 T C 1.787 176.333 174.700 -0.257 0.000 1.085 315 T CA -0.113 61.817 62.100 -0.284 0.000 1.109 315 T CB -0.056 68.553 68.868 -0.431 0.000 0.921 315 T HN 0.119 nan 8.240 nan 0.000 0.488 316 I N 2.491 122.920 120.570 -0.234 0.000 2.163 316 I HA -0.038 4.111 4.170 -0.036 0.000 0.243 316 I C -0.483 175.589 176.117 -0.075 0.000 1.085 316 I CA 1.214 62.437 61.300 -0.128 0.000 1.347 316 I CB -1.035 36.943 38.000 -0.036 0.000 1.044 316 I HN 0.271 nan 8.210 nan 0.000 0.408 317 P HA 0.056 nan 4.420 nan 0.000 0.253 317 P C -0.040 177.233 177.300 -0.045 0.000 1.459 317 P CA 0.332 63.407 63.100 -0.040 0.000 0.908 317 P CB -0.599 31.084 31.700 -0.029 0.000 1.470 318 T N -3.023 111.490 114.554 -0.068 0.000 2.909 318 T HA 0.307 4.636 4.350 -0.036 0.000 0.286 318 T C 1.171 175.845 174.700 -0.043 0.000 1.002 318 T CA -0.718 61.343 62.100 -0.064 0.000 1.074 318 T CB 1.874 70.679 68.868 -0.105 0.000 0.984 318 T HN -0.141 nan 8.240 nan 0.000 0.495 319 K N 0.915 121.304 120.400 -0.019 0.000 2.217 319 K HA -0.075 4.224 4.320 -0.036 0.000 0.202 319 K C 1.205 177.824 176.600 0.030 0.000 1.051 319 K CA 0.895 57.188 56.287 0.010 0.000 0.952 319 K CB -0.091 32.423 32.500 0.023 0.000 0.736 319 K HN 0.611 nan 8.250 nan 0.000 0.453 320 D N 0.912 121.312 120.400 -0.000 0.000 2.117 320 D HA -0.145 4.473 4.640 -0.036 0.000 0.197 320 D C 1.878 178.141 176.300 -0.061 0.000 0.987 320 D CA 0.896 54.892 54.000 -0.007 0.000 0.829 320 D CB -0.073 40.580 40.800 -0.246 0.000 0.961 320 D HN 0.142 nan 8.370 nan 0.000 0.460 321 R N 0.428 120.861 120.500 -0.112 0.000 2.094 321 R HA -0.118 4.201 4.340 -0.036 0.000 0.239 321 R C 2.366 178.672 176.300 0.010 0.000 1.137 321 R CA 1.063 57.109 56.100 -0.090 0.000 0.943 321 R CB -0.372 29.864 30.300 -0.106 0.000 0.850 321 R HN 0.188 nan 8.270 nan 0.000 0.433 322 L N 0.548 121.787 121.223 0.026 0.000 2.131 322 L HA -0.141 4.177 4.340 -0.036 0.000 0.210 322 L C 2.674 179.602 176.870 0.096 0.000 1.092 322 L CA 0.934 55.806 54.840 0.053 0.000 0.759 322 L CB -0.490 41.592 42.059 0.038 0.000 0.903 322 L HN 0.285 nan 8.230 nan 0.000 0.435 323 E N 0.661 120.947 120.200 0.145 0.000 2.072 323 E HA -0.151 4.178 4.350 -0.036 0.000 0.191 323 E C 2.130 178.870 176.600 0.233 0.000 0.985 323 E CA 1.308 57.822 56.400 0.189 0.000 0.801 323 E CB -0.238 29.630 29.700 0.280 0.000 0.750 323 E HN 0.436 nan 8.360 nan 0.000 0.452 324 G N 1.317 110.323 108.800 0.344 0.000 2.459 324 G HA2 -0.251 3.688 3.960 -0.036 0.000 0.217 324 G HA3 -0.251 3.688 3.960 -0.036 0.000 0.217 324 G C 1.804 176.824 174.900 0.200 0.000 1.183 324 G CA 1.007 46.297 45.100 0.317 0.000 0.776 324 G HN 0.266 nan 8.290 nan 0.000 0.552 325 L N 0.059 121.367 121.223 0.142 0.000 2.083 325 L HA 0.001 4.320 4.340 -0.036 0.000 0.209 325 L C 2.702 179.673 176.870 0.167 0.000 1.083 325 L CA 0.361 55.279 54.840 0.131 0.000 0.752 325 L CB -0.395 41.711 42.059 0.078 0.000 0.899 325 L HN 0.160 nan 8.230 nan 0.000 0.433 326 L N 0.096 121.395 121.223 0.127 0.000 2.141 326 L HA -0.114 4.205 4.340 -0.036 0.000 0.209 326 L C 2.590 179.514 176.870 0.091 0.000 1.094 326 L CA 1.969 56.868 54.840 0.098 0.000 0.763 326 L CB -0.786 41.316 42.059 0.071 0.000 0.908 326 L HN 0.237 nan 8.230 nan 0.000 0.437 327 A N -0.762 122.120 122.820 0.103 0.000 1.929 327 A HA -0.248 4.051 4.320 -0.036 0.000 0.216 327 A C 2.106 179.745 177.584 0.090 0.000 1.176 327 A CA 1.233 53.309 52.037 0.065 0.000 0.628 327 A CB -0.834 18.188 19.000 0.036 0.000 0.816 327 A HN 0.474 nan 8.150 nan 0.000 0.444 328 F N 0.709 120.673 119.950 0.023 0.000 2.113 328 F HA -0.104 4.406 4.527 -0.028 0.000 0.297 328 F C 2.185 177.994 175.800 0.015 0.000 1.103 328 F CA 2.164 60.177 58.000 0.022 0.000 1.248 328 F CB -0.125 38.894 39.000 0.032 0.000 0.999 328 F HN 0.192 nan 8.300 nan 0.000 0.475 329 K N 0.439 120.913 120.400 0.123 0.000 2.026 329 K HA -0.184 4.114 4.320 -0.036 0.000 0.208 329 K C 1.410 177.969 176.600 -0.067 0.000 1.048 329 K CA 1.919 58.221 56.287 0.025 0.000 0.929 329 K CB -0.297 32.260 32.500 0.094 0.000 0.713 329 K HN 0.342 nan 8.250 nan 0.000 0.439 330 E N 0.986 121.164 120.200 -0.036 0.000 2.416 330 E HA -0.005 4.324 4.350 -0.036 0.000 0.189 330 E C -0.851 175.701 176.600 -0.081 0.000 1.091 330 E CA -0.050 56.321 56.400 -0.048 0.000 0.889 330 E CB 0.148 29.836 29.700 -0.020 0.000 1.015 330 E HN 0.184 nan 8.360 nan 0.000 0.479 331 K N 1.555 121.867 120.400 -0.146 0.000 3.834 331 K HA -0.267 4.032 4.320 -0.036 0.000 0.276 331 K C -0.260 176.283 176.600 -0.094 0.000 0.850 331 K CA 0.700 56.887 56.287 -0.166 0.000 0.704 331 K CB -1.439 30.960 32.500 -0.168 0.000 1.644 331 K HN 0.354 nan 8.250 nan 0.000 0.440 332 R N -1.675 118.785 120.500 -0.067 0.000 2.739 332 R HA 0.532 4.851 4.340 -0.036 0.000 0.271 332 R C -3.284 172.990 176.300 -0.044 0.000 1.010 332 R CA -2.325 53.746 56.100 -0.049 0.000 0.897 332 R CB 0.966 31.239 30.300 -0.043 0.000 1.236 332 R HN -0.244 nan 8.270 nan 0.000 0.466 333 P HA 0.202 nan 4.420 nan 0.000 0.268 333 P C -2.414 174.814 177.300 -0.119 0.000 1.204 333 P CA -0.852 62.208 63.100 -0.068 0.000 0.768 333 P CB 0.203 31.867 31.700 -0.060 0.000 0.842 334 P HA 0.289 nan 4.420 nan 0.000 0.274 334 P C -0.576 176.441 177.300 -0.471 0.000 1.237 334 P CA -0.210 62.652 63.100 -0.396 0.000 0.793 334 P CB 0.806 32.096 31.700 -0.684 0.000 0.977 335 R N 2.008 122.247 120.500 -0.434 0.000 2.443 335 R HA 0.320 4.638 4.340 -0.036 0.000 0.287 335 R C -0.629 175.573 176.300 -0.163 0.000 1.425 335 R CA -0.393 55.553 56.100 -0.257 0.000 1.300 335 R CB 0.445 30.680 30.300 -0.109 0.000 1.129 335 R HN 0.562 nan 8.270 nan 0.000 0.577 336 Y N 1.083 121.391 120.300 0.013 0.000 2.307 336 Y HA 0.235 4.764 4.550 -0.035 0.000 0.324 336 Y C 1.428 177.333 175.900 0.009 0.000 1.238 336 Y CA -0.551 57.554 58.100 0.009 0.000 1.280 336 Y CB 1.460 39.925 38.460 0.008 0.000 1.248 336 Y HN 0.180 nan 8.280 nan 0.000 0.508 337 K N 1.148 121.658 120.400 0.183 0.000 2.517 337 K HA 0.277 4.576 4.320 -0.036 0.000 0.210 337 K C 0.771 177.411 176.600 0.068 0.000 1.166 337 K CA 0.471 56.816 56.287 0.098 0.000 1.030 337 K CB 1.423 33.963 32.500 0.067 0.000 0.974 337 K HN 1.073 nan 8.250 nan 0.000 0.585 338 G N 2.725 111.561 108.800 0.060 0.000 4.013 338 G HA2 -0.329 3.609 3.960 -0.036 0.000 0.255 338 G HA3 -0.329 3.609 3.960 -0.036 0.000 0.255 338 G C 0.098 174.992 174.900 -0.011 0.000 1.765 338 G CA 0.091 45.199 45.100 0.014 0.000 1.396 338 G HN 0.432 nan 8.290 nan 0.000 0.605 339 E N 0.000 120.200 120.200 -0.000 0.000 2.725 339 E HA 0.000 4.329 4.350 -0.036 0.000 0.291 339 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 339 E CB 0.000 29.701 29.700 0.001 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440