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 3eqb_1_A DATA FIRST_RESID 61 DATA SEQUENCE MELKDDDFEK ISELGAGNGG VVFKVSHKPS GLVMARKLIH LEIKPAIRNQ DATA SEQUENCE IIRELQVLHE CNSPYIVGFY GAFYSDGEIS ICMEHMDGGS LDQVLKKAGR DATA SEQUENCE IPEQILGKVS IAVIKGLTYL REKHKIMHRD VKPSNILVNS RGEIKLCDFG DATA SEQUENCE VSGQLIDSMA XXXVGTRSYM SPERLQGTHY SVQSDIWSMG LSLVEMAVGR DATA SEQUENCE YPIPPPDAKE LELMFXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXPPMAI DATA SEQUENCE FELLDYIVNE PPPKLPSGVF SLEFQDFVNK CLIKNPAERA DLKQLMVHAF DATA SEQUENCE IKRSDAEEVD FAGWLCSTIG LN 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 61 M HA 0.000 nan 4.480 nan 0.000 0.227 61 M C 0.000 176.325 176.300 0.042 0.000 1.140 61 M CA 0.000 55.320 55.300 0.033 0.000 0.988 61 M CB 0.000 32.629 32.600 0.047 0.000 1.302 62 E N 2.523 122.746 120.200 0.039 0.000 2.373 62 E HA 0.368 4.718 4.350 0.001 0.000 0.267 62 E C -1.154 175.465 176.600 0.030 0.000 1.032 62 E CA -0.395 56.035 56.400 0.050 0.000 0.889 62 E CB 0.868 30.592 29.700 0.040 0.000 0.984 62 E HN 0.317 nan 8.360 nan 0.000 0.425 63 L N 3.209 124.458 121.223 0.042 0.000 2.334 63 L HA 0.368 4.709 4.340 0.001 0.000 0.277 63 L C -0.048 176.663 176.870 -0.265 0.000 1.075 63 L CA 0.202 55.041 54.840 -0.003 0.000 0.804 63 L CB 0.841 43.031 42.059 0.217 0.000 1.174 63 L HN 0.430 nan 8.230 nan 0.000 0.438 64 K N 0.618 120.806 120.400 -0.355 0.000 2.443 64 K HA 0.238 4.558 4.320 0.001 0.000 0.251 64 K C 0.197 176.511 176.600 -0.476 0.000 0.972 64 K CA -0.633 55.349 56.287 -0.509 0.000 0.833 64 K CB 1.954 34.327 32.500 -0.211 0.000 1.317 64 K HN 0.520 nan 8.250 nan 0.000 0.441 65 D N 0.482 120.639 120.400 -0.405 0.000 2.144 65 D HA -0.181 4.460 4.640 0.001 0.000 0.199 65 D C 0.988 177.359 176.300 0.118 0.000 0.984 65 D CA 1.786 55.779 54.000 -0.013 0.000 0.834 65 D CB 0.349 41.203 40.800 0.091 0.000 0.955 65 D HN 0.599 nan 8.370 nan 0.000 0.465 66 D N -0.512 119.897 120.400 0.015 0.000 2.323 66 D HA -0.111 4.530 4.640 0.001 0.000 0.209 66 D C 0.806 177.092 176.300 -0.024 0.000 0.973 66 D CA 0.338 54.342 54.000 0.006 0.000 0.874 66 D CB -0.505 40.278 40.800 -0.027 0.000 0.930 66 D HN 0.192 nan 8.370 nan 0.000 0.521 67 D N -0.518 119.833 120.400 -0.081 0.000 2.378 67 D HA 0.082 4.722 4.640 0.001 0.000 0.227 67 D C -0.199 175.889 176.300 -0.352 0.000 1.012 67 D CA 0.233 54.079 54.000 -0.257 0.000 0.905 67 D CB -0.179 40.404 40.800 -0.362 0.000 0.895 67 D HN 0.223 nan 8.370 nan 0.000 0.532 68 F N 0.065 120.010 119.950 -0.009 0.000 2.557 68 F HA 0.452 4.979 4.527 0.001 0.000 0.336 68 F C 0.480 176.269 175.800 -0.019 0.000 1.058 68 F CA -1.006 57.009 58.000 0.024 0.000 0.988 68 F CB 1.683 40.727 39.000 0.073 0.000 1.275 68 F HN -0.400 nan 8.300 nan 0.000 0.488 69 E N 1.031 121.353 120.200 0.203 0.000 2.343 69 E HA 0.216 4.567 4.350 0.001 0.000 0.286 69 E C -1.628 175.002 176.600 0.051 0.000 0.915 69 E CA -0.817 55.626 56.400 0.073 0.000 0.784 69 E CB 1.370 31.082 29.700 0.020 0.000 1.251 69 E HN 0.471 nan 8.360 nan 0.000 0.407 70 K N 4.126 124.510 120.400 -0.027 0.000 2.412 70 K HA 0.188 4.509 4.320 0.001 0.000 0.281 70 K C 0.646 177.246 176.600 -0.001 0.000 1.027 70 K CA 0.248 56.500 56.287 -0.059 0.000 0.989 70 K CB 0.870 33.248 32.500 -0.203 0.000 0.935 70 K HN 0.491 nan 8.250 nan 0.000 0.475 71 I N 0.546 121.141 120.570 0.042 0.000 2.681 71 I HA -0.126 4.044 4.170 0.001 0.000 0.247 71 I C 0.945 177.100 176.117 0.063 0.000 1.091 71 I CA 0.559 61.883 61.300 0.040 0.000 1.442 71 I CB 0.304 38.322 38.000 0.031 0.000 1.219 71 I HN 0.723 nan 8.210 nan 0.000 0.451 72 S N -0.967 114.803 115.700 0.116 0.000 2.929 72 S HA 0.399 4.869 4.470 0.001 0.000 0.311 72 S C -0.936 173.824 174.600 0.267 0.000 1.213 72 S CA -0.856 57.434 58.200 0.150 0.000 0.908 72 S CB 2.155 65.414 63.200 0.099 0.000 1.287 72 S HN 0.143 nan 8.310 nan 0.000 0.594 73 E N -0.236 120.082 120.200 0.196 0.000 2.176 73 E HA 0.532 4.882 4.350 0.001 0.000 0.267 73 E C -0.496 176.120 176.600 0.028 0.000 0.893 73 E CA -0.559 55.912 56.400 0.118 0.000 0.761 73 E CB 1.334 31.081 29.700 0.079 0.000 1.133 73 E HN 0.608 nan 8.360 nan 0.000 0.409 74 L N 3.323 124.531 121.223 -0.025 0.000 2.607 74 L HA 0.422 4.762 4.340 0.001 0.000 0.228 74 L C 0.833 177.677 176.870 -0.043 0.000 1.123 74 L CA 0.439 55.279 54.840 0.000 0.000 0.890 74 L CB 0.338 42.420 42.059 0.038 0.000 1.103 74 L HN 0.738 nan 8.230 nan 0.000 0.468 75 G N -0.582 108.159 108.800 -0.099 0.000 2.347 75 G HA2 0.411 4.371 3.960 0.001 0.000 0.477 75 G HA3 0.411 4.371 3.960 0.001 0.000 0.477 75 G C -1.587 173.226 174.900 -0.144 0.000 1.349 75 G CA -0.367 44.678 45.100 -0.091 0.000 1.000 75 G HN 0.234 nan 8.290 nan 0.000 0.605 76 A N -1.563 121.193 122.820 -0.106 0.000 2.529 76 A HA 1.207 5.528 4.320 0.001 0.000 0.296 76 A C 0.123 177.669 177.584 -0.064 0.000 1.205 76 A CA 0.108 52.079 52.037 -0.110 0.000 0.671 76 A CB 1.294 20.218 19.000 -0.127 0.000 1.301 76 A HN 2.853 nan 8.150 nan 0.000 0.450 77 G N 0.518 109.286 108.800 -0.053 0.000 2.681 77 G HA2 0.424 4.384 3.960 0.001 0.000 0.210 77 G HA3 0.424 4.384 3.960 0.001 0.000 0.210 77 G C -0.550 174.338 174.900 -0.021 0.000 3.399 77 G CA 0.216 45.298 45.100 -0.031 0.000 0.649 77 G HN 1.409 nan 8.290 nan 0.000 0.428 78 N N -0.455 118.235 118.700 -0.018 0.000 3.197 78 N HA -0.141 4.600 4.740 0.001 0.000 0.246 78 N C 1.003 176.511 175.510 -0.002 0.000 1.139 78 N CA 1.422 54.467 53.050 -0.008 0.000 0.747 78 N CB -1.113 37.373 38.487 -0.002 0.000 1.117 78 N HN 1.744 nan 8.380 nan 0.000 0.552 79 G N -0.612 108.187 108.800 -0.002 0.000 4.386 79 G HA2 0.403 4.364 3.960 0.001 0.000 0.183 79 G HA3 0.403 4.364 3.960 0.001 0.000 0.183 79 G C 0.153 175.072 174.900 0.031 0.000 1.226 79 G CA 0.476 45.585 45.100 0.016 0.000 0.926 79 G HN 1.020 nan 8.290 nan 0.000 0.306 80 G N -0.580 108.224 108.800 0.005 0.000 2.409 80 G HA2 0.525 4.485 3.960 0.001 0.000 0.231 80 G HA3 0.525 4.485 3.960 0.001 0.000 0.231 80 G C -1.058 173.805 174.900 -0.062 0.000 3.185 80 G CA 0.238 45.323 45.100 -0.025 0.000 0.941 80 G HN 1.454 nan 8.290 nan 0.000 0.556 81 V N 0.146 120.003 119.914 -0.095 0.000 3.036 81 V HA 0.661 4.782 4.120 0.001 0.000 0.288 81 V C -0.624 175.287 176.094 -0.305 0.000 1.407 81 V CA -0.882 61.296 62.300 -0.203 0.000 0.983 81 V CB 2.266 33.961 31.823 -0.214 0.000 1.128 81 V HN 0.820 nan 8.190 nan 0.000 0.439 82 V N 4.187 123.830 119.914 -0.452 0.000 2.577 82 V HA 0.628 4.749 4.120 0.001 0.000 0.303 82 V C -1.105 174.711 176.094 -0.464 0.000 1.042 82 V CA -0.490 61.608 62.300 -0.337 0.000 0.872 82 V CB 1.799 33.536 31.823 -0.144 0.000 0.998 82 V HN 0.677 nan 8.190 nan 0.000 0.423 83 F N 2.332 122.290 119.950 0.013 0.000 2.492 83 F HA 0.538 5.066 4.527 0.001 0.000 0.327 83 F C 0.405 176.240 175.800 0.058 0.000 1.079 83 F CA -0.820 57.197 58.000 0.029 0.000 0.967 83 F CB 1.718 40.725 39.000 0.012 0.000 1.169 83 F HN 0.275 nan 8.300 nan 0.000 0.472 84 K N 3.120 123.679 120.400 0.265 0.000 2.349 84 K HA 0.500 4.821 4.320 0.001 0.000 0.288 84 K C -0.830 175.867 176.600 0.162 0.000 1.058 84 K CA -0.303 56.097 56.287 0.189 0.000 0.953 84 K CB 0.479 33.049 32.500 0.117 0.000 0.997 84 K HN 0.603 nan 8.250 nan 0.000 0.477 85 V N -0.141 119.866 119.914 0.154 0.000 3.155 85 V HA 0.640 4.760 4.120 0.001 0.000 0.313 85 V C -0.852 175.340 176.094 0.163 0.000 1.162 85 V CA -0.951 61.452 62.300 0.170 0.000 1.048 85 V CB 1.782 33.746 31.823 0.235 0.000 1.092 85 V HN 0.650 nan 8.190 nan 0.000 0.447 86 S N -0.025 115.781 115.700 0.177 0.000 2.552 86 S HA 0.409 4.880 4.470 0.001 0.000 0.314 86 S C -0.636 174.028 174.600 0.107 0.000 1.099 86 S CA -0.537 57.724 58.200 0.103 0.000 1.070 86 S CB 0.403 63.619 63.200 0.027 0.000 0.998 86 S HN 1.163 nan 8.310 nan 0.000 0.474 87 H N 5.362 124.366 119.070 -0.110 0.000 2.872 87 H HA 0.282 4.839 4.556 0.001 0.000 0.273 87 H C 0.930 176.075 175.328 -0.305 0.000 1.205 87 H CA -0.233 55.572 56.048 -0.404 0.000 1.342 87 H CB 0.450 29.957 29.762 -0.424 0.000 1.469 87 H HN 0.736 nan 8.280 nan 0.000 0.487 88 K N 3.900 124.012 120.400 -0.480 0.000 2.044 88 K HA -0.136 4.185 4.320 0.001 0.000 0.210 88 K C -0.845 175.497 176.600 -0.430 0.000 1.049 88 K CA 1.675 57.747 56.287 -0.357 0.000 0.927 88 K CB -0.715 31.629 32.500 -0.260 0.000 0.713 88 K HN 0.510 nan 8.250 nan 0.000 0.443 89 P HA -0.154 nan 4.420 nan 0.000 0.218 89 P C 1.220 178.315 177.300 -0.341 0.000 1.148 89 P CA 1.598 64.412 63.100 -0.476 0.000 0.822 89 P CB 0.102 31.475 31.700 -0.546 0.000 0.784 90 S N -3.349 112.125 115.700 -0.377 0.000 2.514 90 S HA 0.371 4.841 4.470 0.001 0.000 0.223 90 S C 1.772 176.317 174.600 -0.090 0.000 1.046 90 S CA 0.625 58.754 58.200 -0.119 0.000 0.914 90 S CB -0.386 62.866 63.200 0.086 0.000 0.807 90 S HN 0.256 nan 8.310 nan 0.000 0.497 91 G N 1.305 110.034 108.800 -0.119 0.000 2.234 91 G HA2 -0.205 3.755 3.960 0.001 0.000 0.235 91 G HA3 -0.205 3.755 3.960 0.001 0.000 0.235 91 G C 0.014 174.886 174.900 -0.047 0.000 0.997 91 G CA 0.088 45.141 45.100 -0.078 0.000 0.623 91 G HN 0.514 nan 8.290 nan 0.000 0.514 92 L N 1.337 122.537 121.223 -0.039 0.000 2.485 92 L HA 0.394 4.735 4.340 0.001 0.000 0.275 92 L C 1.054 177.912 176.870 -0.020 0.000 1.207 92 L CA -0.387 54.425 54.840 -0.047 0.000 0.855 92 L CB 1.040 43.011 42.059 -0.146 0.000 1.114 92 L HN -0.002 nan 8.230 nan 0.000 0.485 93 V N 4.681 124.589 119.914 -0.009 0.000 2.546 93 V HA 0.332 4.453 4.120 0.001 0.000 0.284 93 V C 0.406 176.539 176.094 0.065 0.000 1.050 93 V CA -0.032 62.270 62.300 0.005 0.000 0.981 93 V CB 1.446 33.222 31.823 -0.078 0.000 0.990 93 V HN 0.691 nan 8.190 nan 0.000 0.474 94 M N 3.184 122.858 119.600 0.123 0.000 2.691 94 M HA 0.745 5.226 4.480 0.001 0.000 0.293 94 M C -0.524 175.915 176.300 0.233 0.000 1.259 94 M CA -0.715 54.707 55.300 0.204 0.000 0.827 94 M CB 2.360 35.075 32.600 0.192 0.000 1.753 94 M HN 0.594 nan 8.290 nan 0.000 0.465 95 A N 1.625 124.592 122.820 0.245 0.000 2.271 95 A HA 0.661 4.982 4.320 0.001 0.000 0.317 95 A C -0.805 176.851 177.584 0.119 0.000 1.245 95 A CA -0.529 51.622 52.037 0.190 0.000 0.857 95 A CB 0.621 19.718 19.000 0.161 0.000 1.175 95 A HN 0.844 nan 8.150 nan 0.000 0.512 96 R N 2.640 123.195 120.500 0.092 0.000 2.295 96 R HA 0.401 4.742 4.340 0.001 0.000 0.324 96 R C -0.671 175.643 176.300 0.023 0.000 0.968 96 R CA -0.411 55.692 56.100 0.005 0.000 0.837 96 R CB 0.810 31.062 30.300 -0.081 0.000 1.133 96 R HN 0.730 nan 8.270 nan 0.000 0.450 97 K N 5.713 126.092 120.400 -0.034 0.000 2.213 97 K HA 0.302 4.623 4.320 0.001 0.000 0.270 97 K C -1.203 175.358 176.600 -0.066 0.000 1.002 97 K CA -0.537 55.721 56.287 -0.048 0.000 0.868 97 K CB 0.904 33.371 32.500 -0.056 0.000 1.093 97 K HN 0.485 nan 8.250 nan 0.000 0.454 98 L N 6.222 127.428 121.223 -0.028 0.000 2.287 98 L HA 0.473 4.814 4.340 0.001 0.000 0.287 98 L C -0.454 176.415 176.870 -0.003 0.000 1.022 98 L CA -0.639 54.191 54.840 -0.016 0.000 0.814 98 L CB 1.318 43.421 42.059 0.074 0.000 1.217 98 L HN 0.547 nan 8.230 nan 0.000 0.420 99 I N 2.313 122.876 120.570 -0.010 0.000 2.382 99 I HA 0.225 4.396 4.170 0.001 0.000 0.285 99 I C -0.267 175.885 176.117 0.060 0.000 1.007 99 I CA -0.632 60.681 61.300 0.022 0.000 1.142 99 I CB 1.322 39.319 38.000 -0.005 0.000 1.289 99 I HN 0.554 nan 8.210 nan 0.000 0.453 100 H N 7.183 126.262 119.070 0.015 0.000 2.722 100 H HA 0.504 5.061 4.556 0.001 0.000 0.328 100 H C -1.036 174.318 175.328 0.044 0.000 1.067 100 H CA 0.341 56.411 56.048 0.037 0.000 1.447 100 H CB 0.623 30.403 29.762 0.029 0.000 1.469 100 H HN 0.438 nan 8.280 nan 0.000 0.544 101 L N 5.479 126.620 121.223 -0.138 0.000 2.568 101 L HA 0.173 4.513 4.340 0.001 0.000 0.262 101 L C -0.675 176.160 176.870 -0.059 0.000 0.980 101 L CA -0.495 54.328 54.840 -0.027 0.000 0.882 101 L CB 1.754 43.805 42.059 -0.014 0.000 1.198 101 L HN 0.713 nan 8.230 nan 0.000 0.425 102 E N 6.192 126.402 120.200 0.017 0.000 2.159 102 E HA 0.422 4.772 4.350 0.001 0.000 0.272 102 E C -0.366 176.233 176.600 -0.001 0.000 1.138 102 E CA 0.163 56.578 56.400 0.025 0.000 0.915 102 E CB 0.992 30.743 29.700 0.084 0.000 1.028 102 E HN 0.476 nan 8.360 nan 0.000 0.423 103 I N -1.142 119.406 120.570 -0.035 0.000 3.021 103 I HA 0.383 4.554 4.170 0.001 0.000 0.305 103 I C -1.565 174.500 176.117 -0.087 0.000 1.434 103 I CA -1.319 59.947 61.300 -0.055 0.000 0.969 103 I CB 1.873 39.832 38.000 -0.070 0.000 1.328 103 I HN 0.115 nan 8.210 nan 0.000 0.486 104 K N 3.937 124.293 120.400 -0.073 0.000 2.249 104 K HA 0.382 4.702 4.320 0.001 0.000 0.280 104 K C -1.942 174.593 176.600 -0.108 0.000 1.033 104 K CA -1.224 55.020 56.287 -0.072 0.000 0.946 104 K CB 0.998 33.473 32.500 -0.042 0.000 1.005 104 K HN 0.358 nan 8.250 nan 0.000 0.469 105 P HA -0.402 nan 4.420 nan 0.000 0.216 105 P C 0.979 178.223 177.300 -0.093 0.000 1.151 105 P CA 2.254 65.280 63.100 -0.123 0.000 0.953 105 P CB 0.068 31.730 31.700 -0.064 0.000 0.789 106 A N -0.217 122.569 122.820 -0.056 0.000 1.920 106 A HA -0.326 3.995 4.320 0.001 0.000 0.229 106 A C 2.230 179.786 177.584 -0.047 0.000 1.516 106 A CA 3.227 55.240 52.037 -0.040 0.000 0.714 106 A CB -2.054 16.928 19.000 -0.028 0.000 0.845 106 A HN 0.410 nan 8.150 nan 0.000 0.493 107 I N -1.778 118.757 120.570 -0.059 0.000 2.141 107 I HA -0.152 4.018 4.170 0.001 0.000 0.236 107 I C 2.017 178.086 176.117 -0.079 0.000 1.071 107 I CA 1.859 63.124 61.300 -0.058 0.000 1.345 107 I CB -0.816 37.151 38.000 -0.055 0.000 1.066 107 I HN 0.368 nan 8.210 nan 0.000 0.406 108 R N 2.006 122.427 120.500 -0.132 0.000 2.416 108 R HA 0.020 4.360 4.340 0.001 0.000 0.207 108 R C 0.664 176.876 176.300 -0.147 0.000 1.220 108 R CA 0.860 56.850 56.100 -0.183 0.000 1.194 108 R CB -1.578 28.499 30.300 -0.371 0.000 0.892 108 R HN 0.578 nan 8.270 nan 0.000 0.481 109 N N -0.445 118.207 118.700 -0.080 0.000 2.503 109 N HA -0.054 4.686 4.740 0.001 0.000 0.210 109 N C 1.101 176.608 175.510 -0.006 0.000 1.077 109 N CA 0.289 53.321 53.050 -0.029 0.000 0.855 109 N CB -0.007 38.468 38.487 -0.019 0.000 1.323 109 N HN 0.387 nan 8.380 nan 0.000 0.452 110 Q N 1.513 121.302 119.800 -0.018 0.000 2.030 110 Q HA -0.058 4.283 4.340 0.001 0.000 0.204 110 Q C 2.076 178.072 176.000 -0.007 0.000 0.986 110 Q CA 1.304 57.102 55.803 -0.008 0.000 0.843 110 Q CB 0.006 28.735 28.738 -0.015 0.000 0.904 110 Q HN 0.257 nan 8.270 nan 0.000 0.420 111 I N 0.538 121.096 120.570 -0.020 0.000 2.068 111 I HA -0.374 3.796 4.170 0.001 0.000 0.238 111 I C 2.430 178.546 176.117 -0.003 0.000 1.046 111 I CA 1.511 62.799 61.300 -0.020 0.000 1.306 111 I CB -0.590 37.389 38.000 -0.034 0.000 1.023 111 I HN 0.336 nan 8.210 nan 0.000 0.399 112 I N 0.250 120.829 120.570 0.015 0.000 2.236 112 I HA -0.350 3.820 4.170 0.001 0.000 0.249 112 I C 2.838 178.994 176.117 0.066 0.000 1.102 112 I CA 1.514 62.849 61.300 0.058 0.000 1.365 112 I CB -0.384 37.670 38.000 0.091 0.000 1.051 112 I HN 0.225 nan 8.210 nan 0.000 0.420 113 R N 0.744 121.272 120.500 0.047 0.000 2.115 113 R HA -0.153 4.188 4.340 0.001 0.000 0.230 113 R C 1.973 178.297 176.300 0.041 0.000 1.111 113 R CA 1.317 57.449 56.100 0.053 0.000 0.976 113 R CB 0.009 30.333 30.300 0.040 0.000 0.870 113 R HN 0.405 nan 8.270 nan 0.000 0.445 114 E N -0.019 120.190 120.200 0.015 0.000 2.285 114 E HA -0.073 4.277 4.350 0.001 0.000 0.194 114 E C 1.663 178.241 176.600 -0.037 0.000 0.997 114 E CA 0.452 56.850 56.400 -0.003 0.000 0.845 114 E CB 0.195 29.888 29.700 -0.012 0.000 0.782 114 E HN 0.349 nan 8.360 nan 0.000 0.491 115 L N 0.993 122.189 121.223 -0.045 0.000 2.395 115 L HA -0.107 4.234 4.340 0.001 0.000 0.218 115 L C 2.051 178.801 176.870 -0.198 0.000 1.130 115 L CA 0.291 55.045 54.840 -0.143 0.000 0.826 115 L CB -0.039 41.974 42.059 -0.078 0.000 0.941 115 L HN 0.094 nan 8.230 nan 0.000 0.451 116 Q N -0.091 119.707 119.800 -0.003 0.000 2.291 116 Q HA -0.144 4.197 4.340 0.001 0.000 0.206 116 Q C 2.394 178.433 176.000 0.065 0.000 0.976 116 Q CA 1.644 57.524 55.803 0.128 0.000 0.875 116 Q CB -0.600 28.264 28.738 0.211 0.000 0.927 116 Q HN 0.607 nan 8.270 nan 0.000 0.450 117 V N -2.166 117.734 119.914 -0.023 0.000 2.594 117 V HA -0.185 3.935 4.120 0.001 0.000 0.253 117 V C 2.145 178.179 176.094 -0.100 0.000 1.069 117 V CA 1.102 63.405 62.300 0.005 0.000 1.082 117 V CB -1.010 30.831 31.823 0.029 0.000 0.680 117 V HN 0.185 nan 8.190 nan 0.000 0.469 118 L N -0.032 120.958 121.223 -0.388 0.000 2.189 118 L HA -0.212 4.129 4.340 0.001 0.000 0.214 118 L C 2.649 179.365 176.870 -0.258 0.000 1.097 118 L CA 2.242 56.700 54.840 -0.637 0.000 0.764 118 L CB -0.947 40.102 42.059 -1.683 0.000 0.900 118 L HN 0.419 nan 8.230 nan 0.000 0.436 119 H N -0.880 118.231 119.070 0.069 0.000 2.421 119 H HA -0.137 4.419 4.556 0.001 0.000 0.298 119 H C 1.803 177.233 175.328 0.170 0.000 1.087 119 H CA 0.888 57.109 56.048 0.288 0.000 1.330 119 H CB 0.311 30.242 29.762 0.281 0.000 1.388 119 H HN 0.153 nan 8.280 nan 0.000 0.526 120 E N -0.403 119.950 120.200 0.254 0.000 2.502 120 E HA 0.028 4.378 4.350 0.001 0.000 0.194 120 E C -0.186 176.573 176.600 0.265 0.000 1.062 120 E CA -0.001 56.555 56.400 0.260 0.000 0.867 120 E CB -0.039 29.840 29.700 0.298 0.000 0.888 120 E HN 0.299 nan 8.360 nan 0.000 0.510 121 C N 2.938 122.304 119.300 0.110 0.000 2.210 121 C HA 0.310 4.770 4.460 0.001 0.000 0.377 121 C C -0.114 174.932 174.990 0.093 0.000 1.037 121 C CA -1.047 58.018 59.018 0.080 0.000 1.405 121 C CB -1.605 26.125 27.740 -0.016 0.000 1.802 121 C HN 0.126 nan 8.230 nan 0.000 0.495 122 N N 2.312 121.085 118.700 0.121 0.000 2.479 122 N HA 0.499 5.240 4.740 0.001 0.000 0.261 122 N C -0.724 174.588 175.510 -0.329 0.000 0.979 122 N CA 0.102 53.126 53.050 -0.043 0.000 0.930 122 N CB 1.914 40.437 38.487 0.059 0.000 1.172 122 N HN 0.594 nan 8.380 nan 0.000 0.499 123 S N 1.892 117.358 115.700 -0.390 0.000 2.560 123 S HA 0.373 4.843 4.470 0.001 0.000 0.283 123 S C -2.387 172.012 174.600 -0.335 0.000 1.141 123 S CA -0.918 56.985 58.200 -0.494 0.000 0.902 123 S CB 1.457 64.082 63.200 -0.958 0.000 1.104 123 S HN 0.156 nan 8.310 nan 0.000 0.454 124 P HA 0.018 nan 4.420 nan 0.000 0.226 124 P C 0.139 177.057 177.300 -0.637 0.000 1.146 124 P CA 1.072 63.836 63.100 -0.560 0.000 0.773 124 P CB -0.317 30.916 31.700 -0.778 0.000 0.772 125 Y N -1.652 118.576 120.300 -0.120 0.000 2.531 125 Y HA 0.250 4.801 4.550 0.001 0.000 0.249 125 Y C 0.773 176.640 175.900 -0.055 0.000 1.168 125 Y CA -0.649 57.403 58.100 -0.079 0.000 1.226 125 Y CB 0.419 38.839 38.460 -0.067 0.000 1.177 125 Y HN -0.198 nan 8.280 nan 0.000 0.527 126 I N 0.699 121.269 120.570 -0.001 0.000 2.406 126 I HA 0.204 4.374 4.170 0.001 0.000 0.290 126 I C -0.027 176.121 176.117 0.052 0.000 0.999 126 I CA -1.909 59.423 61.300 0.052 0.000 1.124 126 I CB 1.396 39.390 38.000 -0.010 0.000 1.289 126 I HN -0.283 nan 8.210 nan 0.000 0.441 127 V N 5.835 125.816 119.914 0.111 0.000 2.644 127 V HA 0.127 4.248 4.120 0.001 0.000 0.305 127 V C 1.283 177.396 176.094 0.032 0.000 1.053 127 V CA 0.006 62.343 62.300 0.061 0.000 1.186 127 V CB 0.297 32.160 31.823 0.067 0.000 0.895 127 V HN 0.954 nan 8.190 nan 0.000 0.490 128 G N 4.111 112.891 108.800 -0.032 0.000 2.491 128 G HA2 0.341 4.302 3.960 0.001 0.000 0.242 128 G HA3 0.341 4.302 3.960 0.001 0.000 0.242 128 G C -0.920 173.871 174.900 -0.181 0.000 1.266 128 G CA -0.207 44.821 45.100 -0.120 0.000 0.844 128 G HN 0.640 nan 8.290 nan 0.000 0.571 129 F N 2.183 121.906 119.950 -0.378 0.000 2.495 129 F HA 0.592 5.120 4.527 0.001 0.000 0.327 129 F C 0.032 175.561 175.800 -0.452 0.000 1.103 129 F CA -1.065 56.721 58.000 -0.358 0.000 0.949 129 F CB 1.723 40.577 39.000 -0.245 0.000 1.142 129 F HN 0.446 nan 8.300 nan 0.000 0.457 130 Y N 3.144 122.995 120.300 -0.749 0.000 2.609 130 Y HA 0.603 5.153 4.550 0.001 0.000 0.281 130 Y C 1.072 176.536 175.900 -0.727 0.000 1.132 130 Y CA -0.006 57.786 58.100 -0.512 0.000 1.264 130 Y CB 0.455 38.772 38.460 -0.239 0.000 1.325 130 Y HN 0.697 nan 8.280 nan 0.000 0.514 131 G N -0.763 107.404 108.800 -1.055 0.000 2.338 131 G HA2 0.562 4.523 3.960 0.001 0.000 0.295 131 G HA3 0.562 4.523 3.960 0.001 0.000 0.295 131 G C -1.996 172.800 174.900 -0.173 0.000 1.461 131 G CA -0.273 44.447 45.100 -0.634 0.000 0.817 131 G HN 0.273 nan 8.290 nan 0.000 0.556 132 A N -0.464 122.478 122.820 0.203 0.000 2.401 132 A HA 1.055 5.376 4.320 0.001 0.000 0.310 132 A C -0.813 176.939 177.584 0.281 0.000 1.075 132 A CA -0.577 51.571 52.037 0.185 0.000 0.746 132 A CB 1.235 20.363 19.000 0.214 0.000 1.277 132 A HN 2.125 nan 8.150 nan 0.000 0.425 133 F N -1.045 118.971 119.950 0.110 0.000 2.711 133 F HA 0.729 5.256 4.527 0.001 0.000 0.313 133 F C -1.284 174.605 175.800 0.148 0.000 1.141 133 F CA -1.335 56.741 58.000 0.126 0.000 0.941 133 F CB 1.117 40.183 39.000 0.109 0.000 1.349 133 F HN 0.642 nan 8.300 nan 0.000 0.464 134 Y N 0.825 121.250 120.300 0.209 0.000 2.377 134 Y HA 0.669 5.220 4.550 0.002 0.000 0.339 134 Y C -0.808 175.213 175.900 0.201 0.000 1.011 134 Y CA -0.576 57.577 58.100 0.087 0.000 1.093 134 Y CB 1.826 40.316 38.460 0.051 0.000 1.201 134 Y HN 0.889 nan 8.280 nan 0.000 0.455 135 S N 5.175 120.462 115.700 -0.687 0.000 2.680 135 S HA 0.196 4.667 4.470 0.001 0.000 0.262 135 S C -1.567 172.676 174.600 -0.595 0.000 1.138 135 S CA -0.642 57.295 58.200 -0.438 0.000 1.072 135 S CB 0.260 63.478 63.200 0.030 0.000 1.097 135 S HN 0.903 nan 8.310 nan 0.000 0.468 136 D N 3.855 123.920 120.400 -0.559 0.000 3.163 136 D HA -0.103 4.537 4.640 0.001 0.000 0.207 136 D C 1.160 177.298 176.300 -0.270 0.000 1.209 136 D CA 2.584 56.405 54.000 -0.298 0.000 0.905 136 D CB -0.900 39.836 40.800 -0.107 0.000 0.832 136 D HN 1.553 nan 8.370 nan 0.000 0.387 137 G N 1.878 110.533 108.800 -0.241 0.000 2.143 137 G HA2 -0.277 3.683 3.960 0.001 0.000 0.248 137 G HA3 -0.277 3.683 3.960 0.001 0.000 0.248 137 G C -0.091 174.621 174.900 -0.312 0.000 0.991 137 G CA 0.447 45.467 45.100 -0.135 0.000 0.689 137 G HN 0.586 nan 8.290 nan 0.000 0.522 138 E N -0.571 119.487 120.200 -0.237 0.000 2.304 138 E HA 0.469 4.820 4.350 0.001 0.000 0.277 138 E C -0.311 176.251 176.600 -0.064 0.000 0.898 138 E CA -0.874 55.450 56.400 -0.128 0.000 0.764 138 E CB 2.068 31.713 29.700 -0.092 0.000 1.216 138 E HN 0.615 nan 8.360 nan 0.000 0.419 139 I N -0.980 119.610 120.570 0.033 0.000 2.428 139 I HA 0.518 4.688 4.170 0.001 0.000 0.296 139 I C -0.417 175.584 176.117 -0.194 0.000 0.985 139 I CA 0.170 61.461 61.300 -0.014 0.000 1.260 139 I CB 1.804 39.830 38.000 0.042 0.000 1.389 139 I HN 0.142 nan 8.210 nan 0.000 0.484 140 S N 6.452 121.891 115.700 -0.434 0.000 2.473 140 S HA 0.701 5.171 4.470 0.001 0.000 0.307 140 S C -0.466 173.891 174.600 -0.405 0.000 1.094 140 S CA -0.478 57.388 58.200 -0.557 0.000 1.070 140 S CB 0.917 63.420 63.200 -1.163 0.000 1.019 140 S HN 0.544 nan 8.310 nan 0.000 0.480 141 I N 2.595 123.043 120.570 -0.202 0.000 2.389 141 I HA 0.385 4.556 4.170 0.001 0.000 0.288 141 I C -0.724 175.371 176.117 -0.037 0.000 0.999 141 I CA -0.446 60.827 61.300 -0.046 0.000 1.129 141 I CB 1.345 39.354 38.000 0.016 0.000 1.288 141 I HN 0.502 nan 8.210 nan 0.000 0.444 142 C N 7.712 126.999 119.300 -0.022 0.000 2.295 142 C HA 0.749 5.209 4.460 0.001 0.000 0.331 142 C C 0.228 175.275 174.990 0.096 0.000 1.280 142 C CA -0.727 58.312 59.018 0.036 0.000 1.746 142 C CB -0.090 27.706 27.740 0.093 0.000 2.328 142 C HN 0.764 nan 8.230 nan 0.000 0.521 143 M N 0.644 120.351 119.600 0.178 0.000 2.658 143 M HA 0.581 5.061 4.480 0.001 0.000 0.295 143 M C -0.434 176.041 176.300 0.291 0.000 1.248 143 M CA -0.560 54.825 55.300 0.141 0.000 0.843 143 M CB 1.241 33.887 32.600 0.076 0.000 1.749 143 M HN 0.662 nan 8.290 nan 0.000 0.464 144 E N 2.196 122.499 120.200 0.172 0.000 2.708 144 E HA -0.154 4.197 4.350 0.001 0.000 0.260 144 E C -0.838 175.901 176.600 0.232 0.000 0.937 144 E CA 0.282 56.843 56.400 0.268 0.000 0.953 144 E CB 0.439 30.192 29.700 0.088 0.000 0.915 144 E HN 0.653 nan 8.360 nan 0.000 0.487 145 H N 6.679 125.854 119.070 0.174 0.000 2.819 145 H HA 0.076 4.632 4.556 0.001 0.000 0.303 145 H C -0.701 174.686 175.328 0.098 0.000 1.058 145 H CA -0.254 55.866 56.048 0.120 0.000 1.471 145 H CB 0.492 30.321 29.762 0.111 0.000 1.480 145 H HN 0.469 nan 8.280 nan 0.000 0.517 146 M N 5.466 124.840 119.600 -0.377 0.000 2.061 146 M HA 0.036 4.516 4.480 0.001 0.000 0.346 146 M C 0.538 176.569 176.300 -0.448 0.000 1.112 146 M CA -0.647 54.496 55.300 -0.262 0.000 1.021 146 M CB 1.104 33.647 32.600 -0.095 0.000 1.530 146 M HN 0.669 nan 8.290 nan 0.000 0.437 147 D N 1.260 121.498 120.400 -0.270 0.000 2.363 147 D HA -0.023 4.618 4.640 0.001 0.000 0.226 147 D C 1.361 177.647 176.300 -0.023 0.000 1.020 147 D CA 0.513 54.453 54.000 -0.101 0.000 0.892 147 D CB -0.137 40.778 40.800 0.191 0.000 0.900 147 D HN 0.734 nan 8.370 nan 0.000 0.531 148 G N -0.887 107.898 108.800 -0.026 0.000 2.887 148 G HA2 0.410 4.370 3.960 0.001 0.000 0.211 148 G HA3 0.410 4.370 3.960 0.001 0.000 0.211 148 G C 1.013 175.920 174.900 0.011 0.000 1.152 148 G CA 0.183 45.293 45.100 0.016 0.000 0.769 148 G HN 0.682 nan 8.290 nan 0.000 0.541 149 G N 0.103 108.887 108.800 -0.026 0.000 2.562 149 G HA2 -0.047 3.913 3.960 0.001 0.000 0.250 149 G HA3 -0.047 3.913 3.960 0.001 0.000 0.250 149 G C 0.228 175.143 174.900 0.025 0.000 1.269 149 G CA 0.162 45.254 45.100 -0.013 0.000 0.919 149 G HN 1.418 nan 8.290 nan 0.000 0.574 150 S N -0.589 115.131 115.700 0.032 0.000 2.593 150 S HA 0.704 5.175 4.470 0.001 0.000 0.297 150 S C 1.534 176.179 174.600 0.074 0.000 1.112 150 S CA -0.246 57.983 58.200 0.048 0.000 1.043 150 S CB 1.949 65.166 63.200 0.028 0.000 1.054 150 S HN 0.817 nan 8.310 nan 0.000 0.516 151 L N 1.203 122.480 121.223 0.090 0.000 2.127 151 L HA -0.154 4.186 4.340 0.001 0.000 0.211 151 L C 2.570 179.501 176.870 0.101 0.000 1.089 151 L CA 1.804 56.716 54.840 0.121 0.000 0.757 151 L CB -0.728 41.401 42.059 0.117 0.000 0.899 151 L HN 0.890 nan 8.230 nan 0.000 0.434 152 D N -0.340 120.101 120.400 0.067 0.000 2.144 152 D HA -0.267 4.374 4.640 0.001 0.000 0.199 152 D C 1.845 178.183 176.300 0.063 0.000 0.984 152 D CA 1.292 55.332 54.000 0.066 0.000 0.834 152 D CB -0.243 40.585 40.800 0.047 0.000 0.955 152 D HN 0.429 nan 8.370 nan 0.000 0.465 153 Q N 0.230 120.061 119.800 0.051 0.000 2.050 153 Q HA -0.112 4.229 4.340 0.001 0.000 0.202 153 Q C 2.675 178.702 176.000 0.044 0.000 0.980 153 Q CA 1.897 57.723 55.803 0.039 0.000 0.840 153 Q CB -0.143 28.612 28.738 0.027 0.000 0.898 153 Q HN 0.394 nan 8.270 nan 0.000 0.424 154 V N -0.539 119.415 119.914 0.066 0.000 2.626 154 V HA -0.179 3.942 4.120 0.001 0.000 0.252 154 V C 1.975 178.127 176.094 0.097 0.000 1.067 154 V CA 1.339 63.677 62.300 0.065 0.000 1.081 154 V CB -0.427 31.462 31.823 0.111 0.000 0.686 154 V HN 0.295 nan 8.190 nan 0.000 0.468 155 L N 0.642 121.938 121.223 0.123 0.000 2.083 155 L HA -0.064 4.277 4.340 0.001 0.000 0.209 155 L C 2.554 179.477 176.870 0.089 0.000 1.083 155 L CA 1.978 56.897 54.840 0.132 0.000 0.752 155 L CB -0.811 41.325 42.059 0.128 0.000 0.899 155 L HN 0.326 nan 8.230 nan 0.000 0.433 156 K N -0.279 120.158 120.400 0.062 0.000 1.978 156 K HA -0.192 4.129 4.320 0.001 0.000 0.214 156 K C 2.005 178.620 176.600 0.025 0.000 1.049 156 K CA 1.886 58.197 56.287 0.040 0.000 0.939 156 K CB -0.308 32.209 32.500 0.028 0.000 0.721 156 K HN 0.338 nan 8.250 nan 0.000 0.441 157 K N 0.475 120.879 120.400 0.008 0.000 2.147 157 K HA -0.095 4.226 4.320 0.001 0.000 0.205 157 K C 2.081 178.670 176.600 -0.019 0.000 1.049 157 K CA 1.245 57.521 56.287 -0.019 0.000 0.936 157 K CB -0.101 32.369 32.500 -0.050 0.000 0.722 157 K HN 0.153 nan 8.250 nan 0.000 0.446 158 A N 0.608 123.437 122.820 0.015 0.000 2.123 158 A HA 0.178 4.499 4.320 0.001 0.000 0.214 158 A C 1.811 179.450 177.584 0.092 0.000 1.152 158 A CA 1.197 53.268 52.037 0.056 0.000 0.728 158 A CB -0.458 18.649 19.000 0.177 0.000 0.814 158 A HN 0.418 nan 8.150 nan 0.000 0.464 159 G N -0.778 108.064 108.800 0.069 0.000 4.236 159 G HA2 -0.343 3.618 3.960 0.001 0.000 0.222 159 G HA3 -0.343 3.618 3.960 0.001 0.000 0.222 159 G C 0.584 175.539 174.900 0.093 0.000 1.354 159 G CA 0.860 45.996 45.100 0.060 0.000 0.966 159 G HN 0.724 nan 8.290 nan 0.000 0.624 160 R N -0.436 120.149 120.500 0.140 0.000 2.771 160 R HA 0.694 5.035 4.340 0.001 0.000 0.274 160 R C -0.922 175.533 176.300 0.259 0.000 0.987 160 R CA -0.867 55.343 56.100 0.184 0.000 0.908 160 R CB 1.595 32.003 30.300 0.179 0.000 1.213 160 R HN 0.260 nan 8.270 nan 0.000 0.468 161 I N 3.474 124.189 120.570 0.241 0.000 2.354 161 I HA 0.321 4.492 4.170 0.001 0.000 0.292 161 I C -2.072 174.112 176.117 0.111 0.000 0.989 161 I CA -2.397 59.016 61.300 0.190 0.000 1.188 161 I CB 1.876 39.961 38.000 0.142 0.000 1.342 161 I HN 0.256 nan 8.210 nan 0.000 0.457 162 P HA -0.032 nan 4.420 nan 0.000 0.268 162 P C 0.636 177.936 177.300 -0.001 0.000 1.208 162 P CA 0.003 63.109 63.100 0.010 0.000 0.777 162 P CB 0.699 32.317 31.700 -0.136 0.000 0.875 163 E N 1.763 122.029 120.200 0.109 0.000 2.085 163 E HA -0.289 4.062 4.350 0.001 0.000 0.194 163 E C 1.391 177.896 176.600 -0.157 0.000 0.994 163 E CA 1.316 57.721 56.400 0.009 0.000 0.801 163 E CB -0.081 29.727 29.700 0.181 0.000 0.743 163 E HN 0.376 nan 8.360 nan 0.000 0.453 164 Q N 0.076 119.795 119.800 -0.134 0.000 2.124 164 Q HA -0.162 4.179 4.340 0.001 0.000 0.202 164 Q C 2.370 178.240 176.000 -0.217 0.000 0.977 164 Q CA 0.997 56.688 55.803 -0.186 0.000 0.850 164 Q CB -0.119 28.533 28.738 -0.144 0.000 0.901 164 Q HN 0.468 nan 8.270 nan 0.000 0.429 165 I N 0.966 121.389 120.570 -0.246 0.000 2.252 165 I HA -0.200 3.970 4.170 0.001 0.000 0.245 165 I C 2.418 178.445 176.117 -0.150 0.000 1.102 165 I CA 0.963 62.124 61.300 -0.231 0.000 1.385 165 I CB -0.832 36.847 38.000 -0.535 0.000 1.064 165 I HN 0.182 nan 8.210 nan 0.000 0.414 166 L N 0.611 121.750 121.223 -0.140 0.000 2.265 166 L HA -0.124 4.216 4.340 0.001 0.000 0.215 166 L C 2.599 179.417 176.870 -0.087 0.000 1.117 166 L CA 1.159 55.957 54.840 -0.069 0.000 0.782 166 L CB -0.977 41.067 42.059 -0.024 0.000 0.914 166 L HN 0.289 nan 8.230 nan 0.000 0.441 167 G N 0.016 108.704 108.800 -0.187 0.000 2.402 167 G HA2 -0.270 3.690 3.960 0.001 0.000 0.216 167 G HA3 -0.270 3.690 3.960 0.001 0.000 0.216 167 G C 1.701 176.410 174.900 -0.318 0.000 1.162 167 G CA 0.643 45.509 45.100 -0.390 0.000 0.777 167 G HN 0.265 nan 8.290 nan 0.000 0.539 168 K N -0.045 120.204 120.400 -0.252 0.000 2.062 168 K HA 0.035 4.355 4.320 0.001 0.000 0.205 168 K C 2.571 179.041 176.600 -0.218 0.000 1.051 168 K CA 0.827 56.973 56.287 -0.235 0.000 0.941 168 K CB -0.214 32.145 32.500 -0.236 0.000 0.719 168 K HN 0.129 nan 8.250 nan 0.000 0.440 169 V N 0.923 120.725 119.914 -0.187 0.000 2.282 169 V HA -0.293 3.828 4.120 0.001 0.000 0.249 169 V C 2.136 178.188 176.094 -0.070 0.000 1.057 169 V CA 2.232 64.460 62.300 -0.120 0.000 1.032 169 V CB -0.525 31.274 31.823 -0.039 0.000 0.645 169 V HN 0.360 nan 8.190 nan 0.000 0.447 170 S N -0.277 115.397 115.700 -0.043 0.000 2.370 170 S HA -0.150 4.320 4.470 0.001 0.000 0.226 170 S C 1.868 176.441 174.600 -0.045 0.000 1.033 170 S CA 1.744 59.951 58.200 0.011 0.000 1.011 170 S CB -0.387 62.827 63.200 0.023 0.000 0.852 170 S HN 0.501 nan 8.310 nan 0.000 0.457 171 I N 1.656 122.149 120.570 -0.128 0.000 2.179 171 I HA -0.251 3.919 4.170 0.001 0.000 0.242 171 I C 2.704 178.677 176.117 -0.240 0.000 1.088 171 I CA 1.149 62.349 61.300 -0.167 0.000 1.357 171 I CB -0.533 37.358 38.000 -0.182 0.000 1.051 171 I HN 0.275 nan 8.210 nan 0.000 0.409 172 A N 0.378 123.078 122.820 -0.200 0.000 1.859 172 A HA -0.209 4.111 4.320 0.001 0.000 0.217 172 A C 2.432 179.906 177.584 -0.183 0.000 1.198 172 A CA 2.238 54.154 52.037 -0.201 0.000 0.629 172 A CB -1.203 17.802 19.000 0.007 0.000 0.830 172 A HN 0.233 nan 8.150 nan 0.000 0.446 173 V N 0.217 120.083 119.914 -0.079 0.000 2.252 173 V HA -0.323 3.797 4.120 0.001 0.000 0.249 173 V C 2.454 178.514 176.094 -0.056 0.000 1.056 173 V CA 2.328 64.605 62.300 -0.038 0.000 1.022 173 V CB -0.732 31.086 31.823 -0.008 0.000 0.641 173 V HN 0.587 nan 8.190 nan 0.000 0.445 174 I N -0.734 119.801 120.570 -0.059 0.000 2.361 174 I HA -0.247 3.924 4.170 0.001 0.000 0.251 174 I C 2.468 178.524 176.117 -0.101 0.000 1.133 174 I CA 1.550 62.825 61.300 -0.042 0.000 1.413 174 I CB -0.379 37.623 38.000 0.002 0.000 1.073 174 I HN 0.282 nan 8.210 nan 0.000 0.424 175 K N 0.501 120.750 120.400 -0.252 0.000 2.228 175 K HA -0.019 4.301 4.320 0.001 0.000 0.202 175 K C 2.158 178.678 176.600 -0.133 0.000 1.051 175 K CA 1.059 57.154 56.287 -0.321 0.000 0.960 175 K CB -0.209 31.764 32.500 -0.878 0.000 0.743 175 K HN 0.409 nan 8.250 nan 0.000 0.458 176 G N 1.323 110.067 108.800 -0.094 0.000 2.394 176 G HA2 -0.193 3.767 3.960 0.001 0.000 0.214 176 G HA3 -0.193 3.767 3.960 0.001 0.000 0.214 176 G C 1.347 176.280 174.900 0.055 0.000 1.176 176 G CA 0.284 45.416 45.100 0.054 0.000 0.786 176 G HN 0.007 nan 8.290 nan 0.000 0.533 177 L N 1.232 122.467 121.223 0.019 0.000 2.012 177 L HA -0.070 4.271 4.340 0.001 0.000 0.210 177 L C 3.157 180.038 176.870 0.019 0.000 1.073 177 L CA 2.021 56.871 54.840 0.017 0.000 0.748 177 L CB -1.312 40.759 42.059 0.019 0.000 0.891 177 L HN 0.172 nan 8.230 nan 0.000 0.431 178 T N -1.838 112.731 114.554 0.025 0.000 2.746 178 T HA -0.266 4.085 4.350 0.001 0.000 0.267 178 T C 1.757 176.484 174.700 0.045 0.000 1.039 178 T CA 1.644 63.758 62.100 0.024 0.000 1.142 178 T CB -0.465 68.414 68.868 0.019 0.000 0.866 178 T HN 0.353 nan 8.240 nan 0.000 0.444 179 Y N 1.692 121.985 120.300 -0.011 0.000 2.145 179 Y HA -0.093 4.458 4.550 0.001 0.000 0.286 179 Y C 2.027 177.944 175.900 0.028 0.000 1.145 179 Y CA 1.224 59.338 58.100 0.024 0.000 1.148 179 Y CB -0.508 37.982 38.460 0.050 0.000 0.981 179 Y HN 0.108 nan 8.280 nan 0.000 0.507 180 L N -0.123 121.098 121.223 -0.002 0.000 2.083 180 L HA -0.205 4.136 4.340 0.001 0.000 0.209 180 L C 2.627 179.431 176.870 -0.109 0.000 1.083 180 L CA 1.668 56.430 54.840 -0.130 0.000 0.752 180 L CB -0.472 41.444 42.059 -0.239 0.000 0.899 180 L HN 0.174 nan 8.230 nan 0.000 0.433 181 R N 0.196 120.648 120.500 -0.079 0.000 2.055 181 R HA -0.123 4.218 4.340 0.001 0.000 0.228 181 R C 2.237 178.485 176.300 -0.087 0.000 1.143 181 R CA 1.306 57.371 56.100 -0.059 0.000 0.945 181 R CB -0.202 30.080 30.300 -0.030 0.000 0.841 181 R HN 0.133 nan 8.270 nan 0.000 0.429 182 E N 0.695 120.830 120.200 -0.108 0.000 2.072 182 E HA -0.136 4.215 4.350 0.001 0.000 0.191 182 E C 1.628 178.112 176.600 -0.194 0.000 0.985 182 E CA 1.375 57.703 56.400 -0.120 0.000 0.801 182 E CB 0.009 29.656 29.700 -0.088 0.000 0.750 182 E HN 0.400 nan 8.360 nan 0.000 0.452 183 K N -0.723 119.483 120.400 -0.323 0.000 2.361 183 K HA 0.078 4.399 4.320 0.001 0.000 0.194 183 K C 1.139 177.329 176.600 -0.682 0.000 1.032 183 K CA 0.308 56.304 56.287 -0.484 0.000 1.048 183 K CB 0.501 32.608 32.500 -0.655 0.000 0.842 183 K HN 0.192 nan 8.250 nan 0.000 0.526 184 H N -0.299 118.622 119.070 -0.249 0.000 3.680 184 H HA 0.175 4.731 4.556 0.001 0.000 0.260 184 H C -0.536 174.730 175.328 -0.104 0.000 1.183 184 H CA -0.047 55.908 56.048 -0.155 0.000 1.159 184 H CB 0.922 30.593 29.762 -0.151 0.000 1.567 184 H HN -0.036 nan 8.280 nan 0.000 0.648 185 K N 1.439 121.824 120.400 -0.025 0.000 3.244 185 K HA -0.143 4.177 4.320 0.001 0.000 0.270 185 K C -0.244 176.356 176.600 -0.000 0.000 1.016 185 K CA 0.794 57.067 56.287 -0.023 0.000 0.754 185 K CB -1.828 30.656 32.500 -0.027 0.000 1.326 185 K HN 0.506 nan 8.250 nan 0.000 0.465 186 I N -2.105 118.464 120.570 -0.002 0.000 2.619 186 I HA 0.513 4.683 4.170 0.001 0.000 0.292 186 I C -0.032 176.089 176.117 0.008 0.000 1.100 186 I CA -1.484 59.821 61.300 0.008 0.000 1.043 186 I CB 1.857 39.868 38.000 0.019 0.000 1.239 186 I HN 0.155 nan 8.210 nan 0.000 0.420 187 M N 2.926 122.552 119.600 0.044 0.000 2.288 187 M HA 0.400 4.881 4.480 0.001 0.000 0.334 187 M C 0.501 176.882 176.300 0.135 0.000 1.150 187 M CA -0.093 55.258 55.300 0.086 0.000 1.118 187 M CB 1.346 34.009 32.600 0.105 0.000 1.501 187 M HN 0.794 nan 8.290 nan 0.000 0.462 188 H N 1.620 120.737 119.070 0.079 0.000 2.276 188 H HA 0.047 4.604 4.556 0.001 0.000 0.301 188 H C 0.605 176.029 175.328 0.160 0.000 1.073 188 H CA 3.012 59.146 56.048 0.143 0.000 1.311 188 H CB 0.351 30.183 29.762 0.116 0.000 1.379 188 H HN 0.898 nan 8.280 nan 0.000 0.494 189 R N -1.888 118.838 120.500 0.378 0.000 3.224 189 R HA -0.155 4.186 4.340 0.001 0.000 0.473 189 R C -0.684 175.789 176.300 0.287 0.000 0.599 189 R CA 1.023 57.287 56.100 0.274 0.000 1.436 189 R CB -1.641 28.775 30.300 0.193 0.000 2.091 189 R HN 0.429 nan 8.270 nan 0.000 0.386 190 D N 0.598 121.301 120.400 0.506 0.000 3.256 190 D HA 0.200 4.840 4.640 0.001 0.000 0.332 190 D C -1.045 175.320 176.300 0.108 0.000 1.327 190 D CA -0.101 54.083 54.000 0.306 0.000 0.735 190 D CB 0.893 41.845 40.800 0.253 0.000 1.280 190 D HN -0.019 nan 8.370 nan 0.000 0.572 191 V N 2.695 122.513 119.914 -0.160 0.000 2.488 191 V HA 0.445 4.566 4.120 0.001 0.000 0.277 191 V C 0.347 176.278 176.094 -0.272 0.000 1.046 191 V CA 0.313 62.364 62.300 -0.414 0.000 0.986 191 V CB 0.865 32.487 31.823 -0.335 0.000 0.989 191 V HN 0.369 nan 8.190 nan 0.000 0.475 192 K N 3.745 123.951 120.400 -0.325 0.000 2.685 192 K HA 0.412 4.732 4.320 0.001 0.000 0.290 192 K C -2.937 173.477 176.600 -0.309 0.000 1.018 192 K CA -1.492 54.474 56.287 -0.535 0.000 0.860 192 K CB 1.015 32.896 32.500 -1.030 0.000 1.498 192 K HN 0.079 nan 8.250 nan 0.000 0.390 193 P HA -0.278 nan 4.420 nan 0.000 0.217 193 P C 1.191 178.464 177.300 -0.044 0.000 1.148 193 P CA 2.114 65.167 63.100 -0.077 0.000 0.834 193 P CB 0.061 31.756 31.700 -0.009 0.000 0.783 194 S N -2.655 113.003 115.700 -0.070 0.000 2.527 194 S HA 0.037 4.507 4.470 0.001 0.000 0.222 194 S C 1.360 175.955 174.600 -0.007 0.000 0.985 194 S CA 0.365 58.551 58.200 -0.024 0.000 0.921 194 S CB -0.792 62.394 63.200 -0.022 0.000 0.772 194 S HN 0.025 nan 8.310 nan 0.000 0.529 195 N N 1.148 119.841 118.700 -0.013 0.000 2.238 195 N HA 0.404 5.145 4.740 0.001 0.000 0.222 195 N C -0.857 174.696 175.510 0.072 0.000 1.133 195 N CA 0.017 53.100 53.050 0.055 0.000 0.854 195 N CB 0.430 38.993 38.487 0.128 0.000 1.041 195 N HN 0.513 nan 8.380 nan 0.000 0.510 196 I N 1.358 121.949 120.570 0.035 0.000 2.382 196 I HA 0.251 4.421 4.170 0.001 0.000 0.285 196 I C -0.871 175.285 176.117 0.064 0.000 1.007 196 I CA -0.767 60.564 61.300 0.052 0.000 1.142 196 I CB 1.301 39.319 38.000 0.030 0.000 1.289 196 I HN -0.328 nan 8.210 nan 0.000 0.453 197 L N 7.543 128.808 121.223 0.071 0.000 2.334 197 L HA 0.662 5.002 4.340 0.001 0.000 0.275 197 L C 0.016 176.936 176.870 0.084 0.000 1.036 197 L CA -0.745 54.134 54.840 0.064 0.000 0.807 197 L CB 1.811 43.894 42.059 0.040 0.000 1.231 197 L HN 0.376 nan 8.230 nan 0.000 0.438 198 V N -0.094 119.884 119.914 0.106 0.000 2.962 198 V HA 0.906 5.026 4.120 0.001 0.000 0.313 198 V C -0.803 175.369 176.094 0.130 0.000 1.099 198 V CA -0.781 61.623 62.300 0.173 0.000 0.971 198 V CB 2.047 34.081 31.823 0.351 0.000 1.028 198 V HN 0.936 nan 8.190 nan 0.000 0.430 199 N N 0.466 119.259 118.700 0.155 0.000 2.629 199 N HA 0.431 5.172 4.740 0.001 0.000 0.279 199 N C 0.639 176.232 175.510 0.137 0.000 1.344 199 N CA -0.240 52.874 53.050 0.106 0.000 0.789 199 N CB 1.334 39.863 38.487 0.069 0.000 1.508 199 N HN 0.753 nan 8.380 nan 0.000 0.516 200 S N -0.576 115.181 115.700 0.095 0.000 2.447 200 S HA -0.100 4.370 4.470 0.001 0.000 0.233 200 S C 0.975 175.634 174.600 0.098 0.000 1.006 200 S CA 0.359 58.608 58.200 0.082 0.000 0.957 200 S CB -0.484 62.750 63.200 0.057 0.000 0.773 200 S HN 0.605 nan 8.310 nan 0.000 0.507 201 R N 1.317 121.876 120.500 0.099 0.000 2.328 201 R HA 0.214 4.555 4.340 0.001 0.000 0.206 201 R C 1.493 177.867 176.300 0.123 0.000 0.990 201 R CA 0.430 56.584 56.100 0.090 0.000 1.085 201 R CB -0.778 29.560 30.300 0.063 0.000 0.998 201 R HN 0.598 nan 8.270 nan 0.000 0.484 202 G N 1.644 110.569 108.800 0.207 0.000 2.162 202 G HA2 -0.307 3.653 3.960 0.001 0.000 0.260 202 G HA3 -0.307 3.653 3.960 0.001 0.000 0.260 202 G C -0.193 174.816 174.900 0.183 0.000 0.976 202 G CA 0.088 45.400 45.100 0.354 0.000 0.655 202 G HN 0.470 nan 8.290 nan 0.000 0.533 203 E N -0.248 120.016 120.200 0.106 0.000 2.331 203 E HA 0.569 4.920 4.350 0.001 0.000 0.272 203 E C 0.198 176.797 176.600 -0.002 0.000 1.036 203 E CA -0.239 56.163 56.400 0.003 0.000 0.864 203 E CB 1.264 30.957 29.700 -0.011 0.000 1.035 203 E HN 0.406 nan 8.360 nan 0.000 0.408 204 I N 2.578 123.116 120.570 -0.053 0.000 2.418 204 I HA 0.331 4.502 4.170 0.001 0.000 0.287 204 I C -0.373 175.776 176.117 0.052 0.000 1.008 204 I CA -0.613 60.670 61.300 -0.028 0.000 1.104 204 I CB 1.248 39.164 38.000 -0.140 0.000 1.264 204 I HN 0.271 nan 8.210 nan 0.000 0.438 205 K N 6.380 126.819 120.400 0.066 0.000 2.502 205 K HA 0.653 4.974 4.320 0.001 0.000 0.257 205 K C -1.360 175.313 176.600 0.122 0.000 0.938 205 K CA -0.755 55.589 56.287 0.094 0.000 0.819 205 K CB 3.043 35.580 32.500 0.062 0.000 1.333 205 K HN 0.416 nan 8.250 nan 0.000 0.434 206 L N 2.350 123.678 121.223 0.175 0.000 2.334 206 L HA 0.506 4.847 4.340 0.001 0.000 0.277 206 L C 0.312 177.395 176.870 0.354 0.000 1.075 206 L CA -0.747 54.253 54.840 0.267 0.000 0.804 206 L CB 0.657 42.912 42.059 0.327 0.000 1.174 206 L HN 0.823 nan 8.230 nan 0.000 0.438 207 C N -1.388 118.099 119.300 0.312 0.000 3.205 207 C HA 0.573 5.034 4.460 0.001 0.000 0.372 207 C C -0.071 174.915 174.990 -0.006 0.000 1.892 207 C CA -0.706 58.386 59.018 0.122 0.000 1.516 207 C CB 1.429 29.177 27.740 0.013 0.000 2.371 207 C HN 0.896 nan 8.230 nan 0.000 0.468 208 D N 0.568 120.776 120.400 -0.321 0.000 2.708 208 D HA -0.132 4.508 4.640 0.001 0.000 0.236 208 D C -0.378 175.664 176.300 -0.430 0.000 1.146 208 D CA 1.649 55.471 54.000 -0.297 0.000 0.662 208 D CB -1.417 39.348 40.800 -0.058 0.000 1.059 208 D HN 0.676 nan 8.370 nan 0.000 0.428 209 F N -1.940 117.725 119.950 -0.475 0.000 2.461 209 F HA 0.709 5.236 4.527 0.001 0.000 0.332 209 F C 1.407 177.024 175.800 -0.304 0.000 1.073 209 F CA -1.382 56.195 58.000 -0.705 0.000 1.017 209 F CB 0.596 39.137 39.000 -0.764 0.000 1.301 209 F HN -0.163 nan 8.300 nan 0.000 0.492 210 G N 0.344 109.196 108.800 0.086 0.000 3.209 210 G HA2 0.410 4.371 3.960 0.001 0.000 0.274 210 G HA3 0.410 4.371 3.960 0.001 0.000 0.274 210 G C 0.510 175.455 174.900 0.075 0.000 0.850 210 G CA -0.131 44.998 45.100 0.050 0.000 1.907 210 G HN 0.679 nan 8.290 nan 0.000 0.591 211 V N -0.012 119.924 119.914 0.037 0.000 2.591 211 V HA 0.063 4.184 4.120 0.001 0.000 0.249 211 V C 1.526 177.610 176.094 -0.017 0.000 1.053 211 V CA 1.096 63.407 62.300 0.019 0.000 1.068 211 V CB -0.231 31.558 31.823 -0.056 0.000 0.689 211 V HN 0.481 nan 8.190 nan 0.000 0.462 212 S N 0.758 116.435 115.700 -0.037 0.000 2.448 212 S HA 0.588 5.059 4.470 0.001 0.000 0.320 212 S C 1.266 175.858 174.600 -0.014 0.000 1.071 212 S CA -0.004 58.177 58.200 -0.032 0.000 1.113 212 S CB 1.047 64.217 63.200 -0.049 0.000 0.972 212 S HN 0.459 nan 8.310 nan 0.000 0.465 213 G N 3.275 112.072 108.800 -0.005 0.000 2.440 213 G HA2 -0.241 3.719 3.960 0.001 0.000 0.218 213 G HA3 -0.241 3.719 3.960 0.001 0.000 0.218 213 G C 1.206 176.104 174.900 -0.002 0.000 1.154 213 G CA 1.042 46.142 45.100 0.001 0.000 0.767 213 G HN 0.662 nan 8.290 nan 0.000 0.552 214 Q N -0.141 119.654 119.800 -0.008 0.000 2.224 214 Q HA 0.151 4.492 4.340 0.001 0.000 0.203 214 Q C 2.294 178.287 176.000 -0.013 0.000 0.970 214 Q CA 0.728 56.525 55.803 -0.011 0.000 0.865 214 Q CB -0.364 28.365 28.738 -0.016 0.000 0.922 214 Q HN 0.485 nan 8.270 nan 0.000 0.445 215 L N -0.637 120.576 121.223 -0.017 0.000 2.179 215 L HA -0.027 4.313 4.340 0.001 0.000 0.208 215 L C 1.933 178.798 176.870 -0.009 0.000 1.096 215 L CA 0.625 55.453 54.840 -0.020 0.000 0.779 215 L CB -0.142 41.896 42.059 -0.036 0.000 0.922 215 L HN 0.316 nan 8.230 nan 0.000 0.443 216 I N -0.084 120.485 120.570 -0.001 0.000 2.163 216 I HA -0.356 3.815 4.170 0.001 0.000 0.243 216 I C 2.139 178.268 176.117 0.019 0.000 1.085 216 I CA 1.385 62.695 61.300 0.016 0.000 1.347 216 I CB -0.331 37.686 38.000 0.028 0.000 1.044 216 I HN 0.296 nan 8.210 nan 0.000 0.408 217 D N 0.701 121.108 120.400 0.012 0.000 2.095 217 D HA -0.154 4.486 4.640 0.001 0.000 0.192 217 D C 2.040 178.345 176.300 0.008 0.000 0.990 217 D CA 1.588 55.595 54.000 0.011 0.000 0.836 217 D CB -0.428 40.375 40.800 0.005 0.000 0.979 217 D HN 0.145 nan 8.370 nan 0.000 0.447 218 S N -0.024 115.677 115.700 0.002 0.000 2.795 218 S HA -0.006 4.465 4.470 0.001 0.000 0.236 218 S C 1.567 176.171 174.600 0.007 0.000 0.973 218 S CA 0.394 58.595 58.200 0.001 0.000 0.982 218 S CB -0.147 63.048 63.200 -0.008 0.000 0.786 218 S HN 0.260 nan 8.310 nan 0.000 0.538 219 M N 0.032 119.638 119.600 0.010 0.000 3.049 219 M HA 0.283 4.763 4.480 0.001 0.000 0.234 219 M C 1.389 177.699 176.300 0.016 0.000 1.632 219 M CA 0.149 55.457 55.300 0.013 0.000 1.259 219 M CB -0.678 31.928 32.600 0.010 0.000 1.199 219 M HN 0.242 nan 8.290 nan 0.000 0.580 225 G N -0.324 108.470 108.800 -0.012 0.000 2.591 225 G HA2 0.391 4.351 3.960 0.001 0.000 0.104 225 G HA3 0.391 4.351 3.960 0.001 0.000 0.104 225 G C 0.117 174.987 174.900 -0.049 0.000 1.097 225 G CA 1.271 46.354 45.100 -0.028 0.000 1.076 225 G HN 1.321 nan 8.290 nan 0.000 0.485 226 T N -0.328 114.171 114.554 -0.091 0.000 3.041 226 T HA 0.383 4.733 4.350 0.001 0.000 0.276 226 T C 0.235 174.787 174.700 -0.246 0.000 0.948 226 T CA 0.362 62.390 62.100 -0.119 0.000 0.885 226 T CB 0.054 68.864 68.868 -0.098 0.000 1.175 226 T HN 0.389 nan 8.240 nan 0.000 0.529 227 R N 1.530 121.832 120.500 -0.331 0.000 2.507 227 R HA 0.513 4.854 4.340 0.001 0.000 0.298 227 R C -1.335 174.705 176.300 -0.432 0.000 1.087 227 R CA -0.304 55.367 56.100 -0.715 0.000 0.917 227 R CB 1.878 31.658 30.300 -0.866 0.000 1.173 227 R HN 0.085 nan 8.270 nan 0.000 0.472 228 S N 1.899 117.434 115.700 -0.275 0.000 2.489 228 S HA 0.331 4.801 4.470 0.001 0.000 0.291 228 S C -0.282 174.277 174.600 -0.069 0.000 1.151 228 S CA -0.437 57.719 58.200 -0.073 0.000 1.082 228 S CB 0.491 63.691 63.200 0.000 0.000 1.019 228 S HN 0.592 nan 8.310 nan 0.000 0.492 229 Y N 3.022 123.434 120.300 0.186 0.000 2.658 229 Y HA 0.369 4.919 4.550 0.001 0.000 0.276 229 Y C 0.626 176.683 175.900 0.262 0.000 1.167 229 Y CA -0.430 57.830 58.100 0.267 0.000 1.230 229 Y CB 0.150 38.721 38.460 0.184 0.000 1.144 229 Y HN 0.385 nan 8.280 nan 0.000 0.529 230 M N 1.008 120.742 119.600 0.225 0.000 2.211 230 M HA 0.200 4.680 4.480 0.001 0.000 0.356 230 M C 0.679 176.860 176.300 -0.198 0.000 1.216 230 M CA -0.316 55.008 55.300 0.040 0.000 1.134 230 M CB 1.026 33.590 32.600 -0.060 0.000 1.564 230 M HN 0.256 nan 8.290 nan 0.000 0.463 231 S N 2.912 118.378 115.700 -0.388 0.000 2.584 231 S HA 0.191 4.662 4.470 0.001 0.000 0.270 231 S C -2.073 172.077 174.600 -0.751 0.000 1.346 231 S CA -1.034 56.574 58.200 -0.987 0.000 1.018 231 S CB 0.284 63.177 63.200 -0.511 0.000 0.899 231 S HN 0.448 nan 8.310 nan 0.000 0.542 232 P HA -0.163 nan 4.420 nan 0.000 0.216 232 P C 1.678 178.784 177.300 -0.324 0.000 1.150 232 P CA 1.432 64.211 63.100 -0.535 0.000 0.837 232 P CB -0.069 31.322 31.700 -0.514 0.000 0.786 233 E N 0.327 120.361 120.200 -0.277 0.000 2.072 233 E HA -0.197 4.154 4.350 0.001 0.000 0.190 233 E C 2.157 178.681 176.600 -0.127 0.000 0.982 233 E CA 1.027 57.353 56.400 -0.122 0.000 0.803 233 E CB -0.865 28.821 29.700 -0.023 0.000 0.755 233 E HN 0.171 nan 8.360 nan 0.000 0.453 234 R N 0.689 121.034 120.500 -0.259 0.000 2.115 234 R HA 0.016 4.357 4.340 0.001 0.000 0.230 234 R C 2.649 178.738 176.300 -0.352 0.000 1.111 234 R CA 0.805 56.594 56.100 -0.518 0.000 0.976 234 R CB -0.188 29.664 30.300 -0.746 0.000 0.870 234 R HN 0.217 nan 8.270 nan 0.000 0.445 235 L N 0.179 121.245 121.223 -0.262 0.000 2.275 235 L HA -0.155 4.186 4.340 0.001 0.000 0.215 235 L C 2.082 178.877 176.870 -0.125 0.000 1.119 235 L CA 1.275 56.007 54.840 -0.180 0.000 0.790 235 L CB -0.131 41.825 42.059 -0.173 0.000 0.919 235 L HN 0.307 nan 8.230 nan 0.000 0.443 236 Q N -1.125 118.605 119.800 -0.116 0.000 2.391 236 Q HA 0.227 4.567 4.340 0.001 0.000 0.211 236 Q C 0.756 176.728 176.000 -0.047 0.000 0.908 236 Q CA 0.434 56.197 55.803 -0.067 0.000 0.920 236 Q CB 1.047 29.749 28.738 -0.059 0.000 1.056 236 Q HN 0.478 nan 8.270 nan 0.000 0.523 237 G N -0.614 108.160 108.800 -0.043 0.000 2.428 237 G HA2 0.051 4.012 3.960 0.001 0.000 0.304 237 G HA3 0.051 4.012 3.960 0.001 0.000 0.304 237 G C 0.100 175.027 174.900 0.044 0.000 1.303 237 G CA -0.002 45.073 45.100 -0.040 0.000 0.825 237 G HN -0.037 nan 8.290 nan 0.000 0.484 238 T N -2.308 112.220 114.554 -0.043 0.000 3.118 238 T HA 0.068 4.418 4.350 0.001 0.000 0.260 238 T C 0.561 175.324 174.700 0.105 0.000 1.139 238 T CA 0.916 63.050 62.100 0.057 0.000 1.085 238 T CB -0.217 68.593 68.868 -0.096 0.000 0.934 238 T HN 0.384 nan 8.240 nan 0.000 0.518 239 H N 2.124 121.287 119.070 0.156 0.000 2.799 239 H HA 0.393 4.950 4.556 0.001 0.000 0.225 239 H C -0.448 174.963 175.328 0.138 0.000 1.904 239 H CA -1.114 54.978 56.048 0.073 0.000 1.344 239 H CB -1.135 28.651 29.762 0.040 0.000 1.744 239 H HN 0.724 nan 8.280 nan 0.000 0.542 240 Y N -1.969 118.383 120.300 0.086 0.000 2.728 240 Y HA 0.683 5.233 4.550 0.001 0.000 0.330 240 Y C -0.219 175.703 175.900 0.036 0.000 1.234 240 Y CA -1.068 57.056 58.100 0.039 0.000 1.070 240 Y CB 1.260 39.726 38.460 0.011 0.000 1.300 240 Y HN 0.141 nan 8.280 nan 0.000 0.467 241 S N -0.879 114.852 115.700 0.050 0.000 3.178 241 S HA 0.155 4.626 4.470 0.001 0.000 0.300 241 S C 0.556 175.219 174.600 0.105 0.000 1.242 241 S CA 0.124 58.305 58.200 -0.033 0.000 1.291 241 S CB 0.046 63.198 63.200 -0.079 0.000 1.484 241 S HN 1.645 nan 8.310 nan 0.000 0.468 242 V N 1.773 121.722 119.914 0.057 0.000 2.469 242 V HA -0.079 4.041 4.120 0.001 0.000 0.251 242 V C 2.085 178.232 176.094 0.089 0.000 1.064 242 V CA 2.335 64.679 62.300 0.074 0.000 1.066 242 V CB -1.190 30.657 31.823 0.040 0.000 0.667 242 V HN 0.699 nan 8.190 nan 0.000 0.461 243 Q N 0.446 120.293 119.800 0.079 0.000 2.368 243 Q HA -0.140 4.200 4.340 0.001 0.000 0.210 243 Q C 2.468 178.539 176.000 0.119 0.000 0.982 243 Q CA 1.760 57.611 55.803 0.080 0.000 0.884 243 Q CB -0.540 28.237 28.738 0.064 0.000 0.933 243 Q HN 0.779 nan 8.270 nan 0.000 0.460 244 S N 0.496 116.286 115.700 0.150 0.000 2.428 244 S HA -0.101 4.370 4.470 0.001 0.000 0.230 244 S C 1.107 175.818 174.600 0.185 0.000 1.014 244 S CA 0.657 58.957 58.200 0.166 0.000 0.957 244 S CB 0.134 63.459 63.200 0.209 0.000 0.784 244 S HN 0.290 nan 8.310 nan 0.000 0.499 245 D N 1.384 121.877 120.400 0.155 0.000 2.219 245 D HA -0.038 4.603 4.640 0.001 0.000 0.205 245 D C 1.799 178.160 176.300 0.101 0.000 0.970 245 D CA 0.609 54.684 54.000 0.126 0.000 0.851 245 D CB -0.153 40.711 40.800 0.106 0.000 0.943 245 D HN 0.360 nan 8.370 nan 0.000 0.488 246 I N 0.516 121.144 120.570 0.097 0.000 2.252 246 I HA -0.205 3.966 4.170 0.001 0.000 0.245 246 I C 2.371 178.525 176.117 0.062 0.000 1.102 246 I CA 0.652 61.977 61.300 0.041 0.000 1.385 246 I CB -1.216 36.791 38.000 0.010 0.000 1.064 246 I HN 0.273 nan 8.210 nan 0.000 0.414 247 W N 2.271 123.553 121.300 -0.029 0.000 2.335 247 W HA -0.235 4.426 4.660 0.002 0.000 0.311 247 W C 2.468 178.989 176.519 0.004 0.000 1.213 247 W CA 1.959 59.288 57.345 -0.026 0.000 1.274 247 W CB -0.473 28.980 29.460 -0.010 0.000 1.148 247 W HN 0.105 nan 8.180 nan 0.000 0.498 248 S N 1.109 116.985 115.700 0.295 0.000 2.368 248 S HA -0.282 4.188 4.470 0.001 0.000 0.225 248 S C 1.923 176.543 174.600 0.034 0.000 1.030 248 S CA 1.828 60.162 58.200 0.222 0.000 0.999 248 S CB -0.748 62.573 63.200 0.200 0.000 0.844 248 S HN 0.406 nan 8.310 nan 0.000 0.459 249 M N 1.678 121.269 119.600 -0.014 0.000 2.117 249 M HA -0.082 4.398 4.480 0.001 0.000 0.262 249 M C 2.173 178.425 176.300 -0.080 0.000 1.065 249 M CA 1.787 57.064 55.300 -0.039 0.000 1.114 249 M CB -0.805 31.784 32.600 -0.018 0.000 1.361 249 M HN 0.403 nan 8.290 nan 0.000 0.408 250 G N 0.934 109.624 108.800 -0.184 0.000 2.491 250 G HA2 -0.290 3.671 3.960 0.001 0.000 0.218 250 G HA3 -0.290 3.671 3.960 0.001 0.000 0.218 250 G C 1.303 176.016 174.900 -0.312 0.000 1.180 250 G CA 1.173 46.095 45.100 -0.297 0.000 0.774 250 G HN 0.453 nan 8.290 nan 0.000 0.562 251 L N 0.991 121.990 121.223 -0.375 0.000 2.083 251 L HA 0.011 4.352 4.340 0.001 0.000 0.209 251 L C 3.052 179.903 176.870 -0.033 0.000 1.083 251 L CA 2.056 56.731 54.840 -0.276 0.000 0.752 251 L CB -0.376 41.537 42.059 -0.242 0.000 0.899 251 L HN 0.195 nan 8.230 nan 0.000 0.433 252 S N -0.616 115.115 115.700 0.051 0.000 2.368 252 S HA -0.150 4.321 4.470 0.001 0.000 0.225 252 S C 1.892 176.517 174.600 0.041 0.000 1.030 252 S CA 1.561 59.813 58.200 0.087 0.000 0.999 252 S CB -0.399 62.797 63.200 -0.007 0.000 0.844 252 S HN 0.406 nan 8.310 nan 0.000 0.459 253 L N 0.966 122.188 121.223 -0.001 0.000 2.056 253 L HA -0.032 4.308 4.340 0.001 0.000 0.207 253 L C 2.275 179.103 176.870 -0.071 0.000 1.078 253 L CA 0.736 55.591 54.840 0.025 0.000 0.749 253 L CB -0.662 41.451 42.059 0.091 0.000 0.901 253 L HN 0.169 nan 8.230 nan 0.000 0.433 254 V N -0.027 119.773 119.914 -0.188 0.000 2.594 254 V HA -0.273 3.848 4.120 0.001 0.000 0.253 254 V C 2.451 178.470 176.094 -0.125 0.000 1.069 254 V CA 1.832 63.978 62.300 -0.256 0.000 1.082 254 V CB -0.483 31.155 31.823 -0.309 0.000 0.680 254 V HN 0.517 nan 8.190 nan 0.000 0.469 255 E N -0.018 120.158 120.200 -0.041 0.000 2.046 255 E HA -0.182 4.168 4.350 0.001 0.000 0.190 255 E C 2.271 178.916 176.600 0.074 0.000 0.982 255 E CA 1.213 57.636 56.400 0.039 0.000 0.800 255 E CB -0.102 29.689 29.700 0.152 0.000 0.756 255 E HN 0.537 nan 8.360 nan 0.000 0.449 256 M N 0.300 119.951 119.600 0.085 0.000 2.229 256 M HA -0.060 4.421 4.480 0.001 0.000 0.264 256 M C 2.401 178.784 176.300 0.139 0.000 1.063 256 M CA 1.200 56.572 55.300 0.119 0.000 1.114 256 M CB -0.047 32.627 32.600 0.123 0.000 1.387 256 M HN 0.189 nan 8.290 nan 0.000 0.420 257 A N -0.331 122.551 122.820 0.103 0.000 1.933 257 A HA -0.068 4.252 4.320 0.001 0.000 0.218 257 A C 2.100 179.843 177.584 0.265 0.000 1.175 257 A CA 1.530 53.650 52.037 0.137 0.000 0.628 257 A CB -0.512 18.374 19.000 -0.190 0.000 0.814 257 A HN 0.332 nan 8.150 nan 0.000 0.444 258 V N -2.178 117.838 119.914 0.169 0.000 3.431 258 V HA 0.353 4.474 4.120 0.001 0.000 0.253 258 V C 1.855 178.028 176.094 0.132 0.000 1.184 258 V CA 1.042 63.478 62.300 0.227 0.000 1.104 258 V CB -0.037 31.874 31.823 0.148 0.000 0.799 258 V HN 1.029 nan 8.190 nan 0.000 0.462 259 G N 1.689 110.553 108.800 0.108 0.000 2.195 259 G HA2 -0.225 3.735 3.960 0.001 0.000 0.224 259 G HA3 -0.225 3.735 3.960 0.001 0.000 0.224 259 G C 0.309 175.250 174.900 0.068 0.000 0.990 259 G CA 0.212 45.359 45.100 0.078 0.000 0.639 259 G HN 0.762 nan 8.290 nan 0.000 0.514 260 R N -1.882 118.661 120.500 0.071 0.000 2.734 260 R HA 0.603 4.943 4.340 0.001 0.000 0.271 260 R C -0.281 176.079 176.300 0.101 0.000 1.021 260 R CA -1.113 55.038 56.100 0.086 0.000 0.893 260 R CB 0.675 31.011 30.300 0.060 0.000 1.244 260 R HN 0.469 nan 8.270 nan 0.000 0.464 261 Y N 3.777 124.076 120.300 -0.001 0.000 2.802 261 Y HA 0.069 4.620 4.550 0.001 0.000 0.333 261 Y C -1.584 174.277 175.900 -0.065 0.000 1.244 261 Y CA -1.142 56.935 58.100 -0.038 0.000 1.558 261 Y CB 0.808 39.226 38.460 -0.071 0.000 1.233 261 Y HN 0.528 nan 8.280 nan 0.000 0.547 262 P HA 0.054 nan 4.420 nan 0.000 0.249 262 P C -0.584 176.444 177.300 -0.452 0.000 1.241 262 P CA 0.979 63.853 63.100 -0.376 0.000 0.781 262 P CB 0.072 31.570 31.700 -0.337 0.000 1.088 263 I N 2.382 122.555 120.570 -0.661 0.000 2.478 263 I HA 0.314 4.484 4.170 0.001 0.000 0.287 263 I C -2.364 173.604 176.117 -0.248 0.000 1.042 263 I CA -2.861 58.157 61.300 -0.470 0.000 1.067 263 I CB 2.837 40.572 38.000 -0.441 0.000 1.233 263 I HN -0.247 nan 8.210 nan 0.000 0.431 264 P HA 0.265 nan 4.420 nan 0.000 0.274 264 P C -2.674 174.452 177.300 -0.290 0.000 1.231 264 P CA -1.493 61.310 63.100 -0.495 0.000 0.790 264 P CB -0.080 31.371 31.700 -0.415 0.000 0.951 265 P HA 0.184 nan 4.420 nan 0.000 0.271 265 P C -2.252 175.008 177.300 -0.066 0.000 1.218 265 P CA -1.275 61.756 63.100 -0.116 0.000 0.780 265 P CB -1.098 30.575 31.700 -0.045 0.000 0.901 266 P HA 0.113 nan 4.420 nan 0.000 0.275 266 P C -0.451 176.859 177.300 0.016 0.000 1.227 266 P CA 0.065 63.165 63.100 0.001 0.000 0.781 266 P CB 0.350 32.070 31.700 0.034 0.000 0.906 267 D N 1.031 121.441 120.400 0.017 0.000 2.383 267 D HA 0.231 4.872 4.640 0.001 0.000 0.248 267 D C 1.388 177.708 176.300 0.033 0.000 1.170 267 D CA -0.646 53.368 54.000 0.023 0.000 0.977 267 D CB 0.076 40.888 40.800 0.019 0.000 1.120 267 D HN 0.279 nan 8.370 nan 0.000 0.481 268 A N 0.610 123.449 122.820 0.031 0.000 1.971 268 A HA -0.334 3.987 4.320 0.001 0.000 0.222 268 A C 1.974 179.582 177.584 0.040 0.000 1.182 268 A CA 2.572 54.630 52.037 0.035 0.000 0.649 268 A CB -0.947 18.068 19.000 0.026 0.000 0.818 268 A HN 0.713 nan 8.150 nan 0.000 0.458 269 K N -0.419 120.000 120.400 0.032 0.000 1.984 269 K HA -0.168 4.153 4.320 0.001 0.000 0.209 269 K C 2.099 178.719 176.600 0.033 0.000 1.046 269 K CA 1.764 58.068 56.287 0.029 0.000 0.934 269 K CB -0.286 32.226 32.500 0.020 0.000 0.717 269 K HN 0.548 nan 8.250 nan 0.000 0.438 270 E N 0.249 120.467 120.200 0.031 0.000 2.118 270 E HA -0.201 4.149 4.350 0.001 0.000 0.195 270 E C 2.052 178.686 176.600 0.057 0.000 0.992 270 E CA 1.187 57.605 56.400 0.029 0.000 0.804 270 E CB -0.068 29.645 29.700 0.022 0.000 0.741 270 E HN 0.295 nan 8.360 nan 0.000 0.458 271 L N 0.483 121.761 121.223 0.093 0.000 2.013 271 L HA -0.249 4.091 4.340 0.001 0.000 0.212 271 L C 2.528 179.527 176.870 0.215 0.000 1.073 271 L CA 1.767 56.714 54.840 0.179 0.000 0.753 271 L CB -0.210 41.930 42.059 0.135 0.000 0.890 271 L HN 0.187 nan 8.230 nan 0.000 0.432 272 E N -0.453 119.822 120.200 0.125 0.000 2.158 272 E HA -0.133 4.218 4.350 0.001 0.000 0.191 272 E C 2.283 178.929 176.600 0.075 0.000 0.982 272 E CA 0.379 56.844 56.400 0.110 0.000 0.823 272 E CB 0.091 29.831 29.700 0.067 0.000 0.766 272 E HN 0.401 nan 8.360 nan 0.000 0.468 273 L N -0.072 121.176 121.223 0.041 0.000 2.093 273 L HA -0.159 4.182 4.340 0.001 0.000 0.208 273 L C 2.491 179.333 176.870 -0.047 0.000 1.085 273 L CA 1.017 55.858 54.840 0.002 0.000 0.755 273 L CB -0.254 41.803 42.059 -0.003 0.000 0.904 273 L HN 0.263 nan 8.230 nan 0.000 0.435 274 M N -1.667 117.876 119.600 -0.095 0.000 2.236 274 M HA -0.005 4.475 4.480 0.001 0.000 0.266 274 M C 0.310 176.326 176.300 -0.473 0.000 1.070 274 M CA 1.392 56.499 55.300 -0.322 0.000 1.137 274 M CB 0.185 32.507 32.600 -0.463 0.000 1.378 274 M HN -0.017 nan 8.290 nan 0.000 0.426 307 P HA 0.485 nan 4.420 nan 0.000 0.276 307 P C -0.617 176.682 177.300 -0.002 0.000 1.244 307 P CA -0.382 62.714 63.100 -0.007 0.000 0.801 307 P CB 0.863 32.557 31.700 -0.009 0.000 1.006 308 M N 0.477 120.074 119.600 -0.004 0.000 2.444 308 M HA 0.494 4.975 4.480 0.001 0.000 0.319 308 M C 0.294 176.602 176.300 0.013 0.000 1.183 308 M CA -0.776 54.527 55.300 0.004 0.000 1.032 308 M CB 1.901 34.500 32.600 -0.001 0.000 1.569 308 M HN 0.591 nan 8.290 nan 0.000 0.468 309 A N 1.892 124.732 122.820 0.034 0.000 2.313 309 A HA 0.331 4.651 4.320 0.001 0.000 0.261 309 A C 0.941 178.560 177.584 0.059 0.000 1.090 309 A CA -0.320 51.747 52.037 0.050 0.000 0.807 309 A CB 0.096 19.141 19.000 0.075 0.000 1.055 309 A HN 0.951 nan 8.150 nan 0.000 0.492 310 I N -0.407 120.204 120.570 0.068 0.000 2.179 310 I HA -0.223 3.948 4.170 0.001 0.000 0.242 310 I C 2.059 178.237 176.117 0.101 0.000 1.088 310 I CA 1.861 63.200 61.300 0.065 0.000 1.357 310 I CB -0.355 37.681 38.000 0.060 0.000 1.051 310 I HN 0.837 nan 8.210 nan 0.000 0.409 311 F N 1.646 121.601 119.950 0.009 0.000 2.128 311 F HA -0.163 4.365 4.527 0.001 0.000 0.295 311 F C 2.509 178.329 175.800 0.034 0.000 1.100 311 F CA 1.610 59.619 58.000 0.015 0.000 1.260 311 F CB -0.255 38.751 39.000 0.009 0.000 1.009 311 F HN -0.001 nan 8.300 nan 0.000 0.476 312 E N 0.248 120.521 120.200 0.122 0.000 2.108 312 E HA -0.339 4.012 4.350 0.001 0.000 0.203 312 E C 2.153 178.738 176.600 -0.026 0.000 1.022 312 E CA 2.035 58.461 56.400 0.043 0.000 0.823 312 E CB -0.469 29.284 29.700 0.089 0.000 0.744 312 E HN 0.472 nan 8.360 nan 0.000 0.456 313 L N 0.504 121.717 121.223 -0.016 0.000 1.988 313 L HA -0.156 4.184 4.340 0.001 0.000 0.207 313 L C 2.224 179.081 176.870 -0.021 0.000 1.071 313 L CA 1.598 56.440 54.840 0.003 0.000 0.744 313 L CB -0.322 41.745 42.059 0.014 0.000 0.893 313 L HN 0.195 nan 8.230 nan 0.000 0.433 314 L N -0.629 120.530 121.223 -0.106 0.000 2.201 314 L HA -0.154 4.187 4.340 0.001 0.000 0.212 314 L C 2.103 178.829 176.870 -0.240 0.000 1.105 314 L CA 1.359 56.117 54.840 -0.138 0.000 0.775 314 L CB -0.794 41.186 42.059 -0.132 0.000 0.913 314 L HN 0.412 nan 8.230 nan 0.000 0.440 315 D N -0.536 119.605 120.400 -0.432 0.000 2.149 315 D HA -0.230 4.411 4.640 0.001 0.000 0.201 315 D C 2.130 178.311 176.300 -0.200 0.000 0.972 315 D CA 0.918 54.620 54.000 -0.495 0.000 0.835 315 D CB -0.003 40.291 40.800 -0.844 0.000 0.966 315 D HN 0.231 nan 8.370 nan 0.000 0.476 316 Y N 0.740 120.924 120.300 -0.194 0.000 2.114 316 Y HA -0.161 4.390 4.550 0.001 0.000 0.284 316 Y C 2.137 177.993 175.900 -0.073 0.000 1.143 316 Y CA 1.645 59.685 58.100 -0.100 0.000 1.135 316 Y CB -0.186 38.237 38.460 -0.062 0.000 0.980 316 Y HN 0.007 nan 8.280 nan 0.000 0.499 317 I N -0.479 120.193 120.570 0.170 0.000 2.145 317 I HA -0.337 3.834 4.170 0.001 0.000 0.244 317 I C 2.357 178.456 176.117 -0.030 0.000 1.075 317 I CA 1.993 63.365 61.300 0.119 0.000 1.332 317 I CB -0.631 37.405 38.000 0.061 0.000 1.033 317 I HN 0.333 nan 8.210 nan 0.000 0.410 318 V N -1.778 118.069 119.914 -0.110 0.000 3.506 318 V HA 0.122 4.243 4.120 0.001 0.000 0.263 318 V C 1.322 177.336 176.094 -0.133 0.000 1.203 318 V CA 1.285 63.494 62.300 -0.150 0.000 1.133 318 V CB -0.209 31.519 31.823 -0.158 0.000 0.802 318 V HN 0.360 nan 8.190 nan 0.000 0.459 319 N N -0.239 118.369 118.700 -0.153 0.000 2.193 319 N HA 0.231 4.972 4.740 0.001 0.000 0.210 319 N C 0.293 175.673 175.510 -0.218 0.000 1.215 319 N CA 0.084 53.039 53.050 -0.160 0.000 0.901 319 N CB 0.699 39.099 38.487 -0.145 0.000 1.060 319 N HN 0.580 nan 8.380 nan 0.000 0.508 320 E N 0.961 120.967 120.200 -0.324 0.000 2.243 320 E HA 0.407 4.758 4.350 0.001 0.000 0.260 320 E C -2.394 174.078 176.600 -0.214 0.000 0.985 320 E CA -1.758 54.374 56.400 -0.448 0.000 0.858 320 E CB 1.046 30.011 29.700 -1.224 0.000 1.210 320 E HN -0.016 nan 8.360 nan 0.000 0.411 321 P HA 0.168 nan 4.420 nan 0.000 0.272 321 P C -2.389 174.944 177.300 0.055 0.000 1.223 321 P CA -1.086 61.998 63.100 -0.026 0.000 0.784 321 P CB -0.349 31.338 31.700 -0.021 0.000 0.923 322 P HA 0.226 nan 4.420 nan 0.000 0.272 322 P C -2.291 175.005 177.300 -0.006 0.000 1.230 322 P CA -1.360 61.798 63.100 0.096 0.000 0.788 322 P CB -1.065 30.678 31.700 0.071 0.000 0.949 323 P HA 0.289 nan 4.420 nan 0.000 0.274 323 P C -0.553 176.643 177.300 -0.173 0.000 1.237 323 P CA -0.010 63.015 63.100 -0.125 0.000 0.793 323 P CB 0.921 32.502 31.700 -0.198 0.000 0.977 324 K N 0.450 120.758 120.400 -0.154 0.000 2.385 324 K HA 0.441 4.762 4.320 0.001 0.000 0.248 324 K C -0.720 175.758 176.600 -0.202 0.000 0.955 324 K CA -1.170 55.012 56.287 -0.175 0.000 0.816 324 K CB 1.382 33.815 32.500 -0.112 0.000 1.250 324 K HN 0.195 nan 8.250 nan 0.000 0.434 325 L N 3.981 125.037 121.223 -0.278 0.000 2.453 325 L HA 0.172 4.513 4.340 0.001 0.000 0.272 325 L C -2.030 174.774 176.870 -0.109 0.000 1.182 325 L CA -1.501 53.152 54.840 -0.311 0.000 0.858 325 L CB -0.215 41.514 42.059 -0.550 0.000 1.120 325 L HN 0.486 nan 8.230 nan 0.000 0.474 326 P HA 0.059 nan 4.420 nan 0.000 0.271 326 P C -0.436 176.878 177.300 0.023 0.000 1.216 326 P CA -0.263 62.842 63.100 0.007 0.000 0.776 326 P CB 0.846 32.538 31.700 -0.014 0.000 0.881 327 S N 1.281 116.966 115.700 -0.024 0.000 2.624 327 S HA 0.490 4.960 4.470 0.001 0.000 0.263 327 S C 1.465 176.020 174.600 -0.074 0.000 1.287 327 S CA 0.832 59.020 58.200 -0.021 0.000 0.990 327 S CB -0.350 62.837 63.200 -0.021 0.000 0.950 327 S HN 0.869 nan 8.310 nan 0.000 0.561 328 G N 0.867 109.631 108.800 -0.060 0.000 2.640 328 G HA2 -0.269 3.691 3.960 0.001 0.000 0.226 328 G HA3 -0.269 3.691 3.960 0.001 0.000 0.226 328 G C 0.793 175.595 174.900 -0.163 0.000 1.222 328 G CA 0.520 45.562 45.100 -0.097 0.000 0.729 328 G HN 1.469 nan 8.290 nan 0.000 0.516 329 V N 1.051 120.778 119.914 -0.312 0.000 3.542 329 V HA 0.698 4.818 4.120 0.001 0.000 0.296 329 V C -0.260 175.373 176.094 -0.768 0.000 1.364 329 V CA 0.181 62.150 62.300 -0.552 0.000 1.118 329 V CB -0.437 30.873 31.823 -0.853 0.000 0.972 329 V HN 0.339 nan 8.190 nan 0.000 0.430 330 F N 0.241 120.166 119.950 -0.043 0.000 2.578 330 F HA 0.526 5.054 4.527 0.001 0.000 0.311 330 F C 0.516 176.367 175.800 0.084 0.000 1.094 330 F CA -0.657 57.384 58.000 0.069 0.000 0.923 330 F CB 1.761 40.818 39.000 0.095 0.000 1.230 330 F HN -0.055 nan 8.300 nan 0.000 0.450 331 S N 1.982 117.881 115.700 0.331 0.000 2.559 331 S HA 0.045 4.515 4.470 0.001 0.000 0.282 331 S C 0.953 175.688 174.600 0.225 0.000 1.336 331 S CA -0.368 57.971 58.200 0.232 0.000 1.037 331 S CB 0.491 63.840 63.200 0.248 0.000 0.853 331 S HN 0.604 nan 8.310 nan 0.000 0.523 332 L N 2.529 123.844 121.223 0.152 0.000 2.275 332 L HA 0.032 4.372 4.340 0.001 0.000 0.215 332 L C 2.563 179.530 176.870 0.162 0.000 1.119 332 L CA 1.583 56.496 54.840 0.122 0.000 0.790 332 L CB -0.741 41.365 42.059 0.079 0.000 0.919 332 L HN 0.733 nan 8.230 nan 0.000 0.443 333 E N -1.374 118.961 120.200 0.226 0.000 2.107 333 E HA -0.177 4.174 4.350 0.001 0.000 0.191 333 E C 1.938 178.774 176.600 0.394 0.000 0.982 333 E CA 0.738 57.335 56.400 0.328 0.000 0.809 333 E CB -0.209 29.702 29.700 0.352 0.000 0.756 333 E HN 0.262 nan 8.360 nan 0.000 0.459 334 F N 1.996 121.964 119.950 0.030 0.000 2.075 334 F HA -0.203 4.324 4.527 0.001 0.000 0.297 334 F C 1.911 177.574 175.800 -0.229 0.000 1.113 334 F CA 1.633 59.363 58.000 -0.449 0.000 1.218 334 F CB -0.687 38.100 39.000 -0.355 0.000 0.984 334 F HN 0.030 nan 8.300 nan 0.000 0.472 335 Q N -0.681 119.093 119.800 -0.044 0.000 2.112 335 Q HA -0.294 4.047 4.340 0.001 0.000 0.206 335 Q C 1.846 177.798 176.000 -0.080 0.000 0.987 335 Q CA 2.184 57.901 55.803 -0.143 0.000 0.858 335 Q CB -0.537 28.176 28.738 -0.042 0.000 0.905 335 Q HN 0.479 nan 8.270 nan 0.000 0.420 336 D N -0.374 120.066 120.400 0.067 0.000 2.224 336 D HA -0.130 4.510 4.640 0.001 0.000 0.205 336 D C 1.432 177.792 176.300 0.100 0.000 0.965 336 D CA 0.430 54.505 54.000 0.126 0.000 0.852 336 D CB 0.000 40.946 40.800 0.243 0.000 0.947 336 D HN 0.168 nan 8.370 nan 0.000 0.494 337 F N 0.738 120.608 119.950 -0.133 0.000 2.039 337 F HA -0.156 4.372 4.527 0.001 0.000 0.294 337 F C 2.294 177.882 175.800 -0.352 0.000 1.130 337 F CA 1.953 59.675 58.000 -0.462 0.000 1.189 337 F CB -0.812 37.880 39.000 -0.513 0.000 0.983 337 F HN -0.010 nan 8.300 nan 0.000 0.471 338 V N -0.114 119.630 119.914 -0.283 0.000 2.332 338 V HA -0.300 3.821 4.120 0.001 0.000 0.248 338 V C 2.012 177.890 176.094 -0.361 0.000 1.055 338 V CA 2.430 64.493 62.300 -0.395 0.000 1.038 338 V CB -1.328 30.211 31.823 -0.472 0.000 0.651 338 V HN 0.390 nan 8.190 nan 0.000 0.450 339 N N 0.826 119.364 118.700 -0.270 0.000 2.149 339 N HA -0.107 4.633 4.740 0.001 0.000 0.188 339 N C 1.757 177.161 175.510 -0.176 0.000 1.019 339 N CA 1.624 54.557 53.050 -0.194 0.000 0.857 339 N CB -0.449 37.965 38.487 -0.121 0.000 0.997 339 N HN 0.520 nan 8.380 nan 0.000 0.426 340 K N -0.264 120.013 120.400 -0.205 0.000 2.288 340 K HA 0.067 4.388 4.320 0.001 0.000 0.201 340 K C 1.641 178.098 176.600 -0.239 0.000 1.048 340 K CA 0.343 56.518 56.287 -0.186 0.000 0.956 340 K CB -0.204 32.183 32.500 -0.188 0.000 0.746 340 K HN 0.272 nan 8.250 nan 0.000 0.461 341 C N 0.231 119.325 119.300 -0.344 0.000 2.507 341 C HA 0.136 4.596 4.460 0.001 0.000 0.280 341 C C 1.901 176.766 174.990 -0.208 0.000 1.345 341 C CA -0.002 58.822 59.018 -0.323 0.000 1.736 341 C CB -0.194 27.279 27.740 -0.445 0.000 2.060 341 C HN 0.311 nan 8.230 nan 0.000 0.498 342 L N 0.915 121.984 121.223 -0.257 0.000 2.851 342 L HA 0.342 4.682 4.340 0.001 0.000 0.237 342 L C -0.351 176.533 176.870 0.024 0.000 1.257 342 L CA 0.171 54.822 54.840 -0.315 0.000 1.061 342 L CB -0.294 41.466 42.059 -0.498 0.000 1.372 342 L HN 0.305 nan 8.230 nan 0.000 0.493 343 I N 0.283 120.911 120.570 0.096 0.000 2.352 343 I HA 0.032 4.203 4.170 0.001 0.000 0.290 343 I C 1.391 177.629 176.117 0.201 0.000 1.036 343 I CA -0.066 61.303 61.300 0.116 0.000 1.336 343 I CB 1.298 39.321 38.000 0.038 0.000 1.407 343 I HN 0.155 nan 8.210 nan 0.000 0.497 344 K N 3.424 123.928 120.400 0.174 0.000 2.211 344 K HA -0.147 4.174 4.320 0.001 0.000 0.204 344 K C 0.852 177.459 176.600 0.011 0.000 1.047 344 K CA 0.842 57.181 56.287 0.086 0.000 0.935 344 K CB -0.120 32.393 32.500 0.021 0.000 0.728 344 K HN 0.526 nan 8.250 nan 0.000 0.452 345 N N 0.856 119.572 118.700 0.028 0.000 2.414 345 N HA 0.051 4.791 4.740 0.001 0.000 0.256 345 N C -2.262 173.261 175.510 0.021 0.000 1.029 345 N CA -1.877 51.178 53.050 0.008 0.000 0.948 345 N CB 1.613 40.102 38.487 0.004 0.000 1.102 345 N HN -0.217 nan 8.380 nan 0.000 0.496 346 P HA -0.095 nan 4.420 nan 0.000 0.215 346 P C 0.770 178.085 177.300 0.023 0.000 1.153 346 P CA 1.382 64.501 63.100 0.031 0.000 0.853 346 P CB 0.200 31.920 31.700 0.034 0.000 0.788 347 A N -0.462 122.364 122.820 0.011 0.000 2.016 347 A HA -0.140 4.180 4.320 0.001 0.000 0.217 347 A C 2.272 179.859 177.584 0.004 0.000 1.162 347 A CA 1.146 53.186 52.037 0.004 0.000 0.662 347 A CB -1.022 17.975 19.000 -0.005 0.000 0.812 347 A HN 0.156 nan 8.150 nan 0.000 0.450 348 E N -0.201 120.003 120.200 0.006 0.000 2.158 348 E HA -0.069 4.282 4.350 0.001 0.000 0.191 348 E C 1.183 177.786 176.600 0.006 0.000 0.982 348 E CA -0.204 56.199 56.400 0.005 0.000 0.823 348 E CB 0.005 29.709 29.700 0.005 0.000 0.766 348 E HN 0.551 nan 8.360 nan 0.000 0.468 349 R N 0.506 121.014 120.500 0.014 0.000 2.811 349 R HA 0.115 4.456 4.340 0.001 0.000 0.265 349 R C -0.354 175.939 176.300 -0.011 0.000 1.026 349 R CA 0.331 56.436 56.100 0.009 0.000 1.142 349 R CB 0.528 30.854 30.300 0.043 0.000 1.027 349 R HN 0.009 nan 8.270 nan 0.000 0.465 350 A N 2.364 125.158 122.820 -0.043 0.000 2.386 350 A HA 0.139 4.460 4.320 0.001 0.000 0.246 350 A C -0.423 177.140 177.584 -0.035 0.000 1.089 350 A CA 0.022 52.029 52.037 -0.049 0.000 0.790 350 A CB 0.168 19.105 19.000 -0.105 0.000 1.042 350 A HN 0.912 nan 8.150 nan 0.000 0.497 351 D N -0.636 119.752 120.400 -0.020 0.000 2.621 351 D HA 0.382 5.023 4.640 0.001 0.000 0.255 351 D C 0.793 177.089 176.300 -0.007 0.000 1.122 351 D CA -0.603 53.391 54.000 -0.009 0.000 1.096 351 D CB 0.198 41.000 40.800 0.002 0.000 1.282 351 D HN 0.243 nan 8.370 nan 0.000 0.619 352 L N -0.353 120.873 121.223 0.004 0.000 2.027 352 L HA -0.079 4.262 4.340 0.001 0.000 0.206 352 L C 2.635 179.519 176.870 0.024 0.000 1.074 352 L CA 1.045 55.893 54.840 0.013 0.000 0.745 352 L CB -0.512 41.554 42.059 0.011 0.000 0.898 352 L HN 0.448 nan 8.230 nan 0.000 0.433 353 K N 0.200 120.612 120.400 0.020 0.000 2.032 353 K HA -0.304 4.017 4.320 0.001 0.000 0.218 353 K C 2.154 178.779 176.600 0.042 0.000 1.054 353 K CA 2.240 58.542 56.287 0.025 0.000 0.941 353 K CB -0.128 32.382 32.500 0.017 0.000 0.720 353 K HN 0.405 nan 8.250 nan 0.000 0.449 354 Q N 0.115 119.939 119.800 0.041 0.000 2.083 354 Q HA -0.056 4.285 4.340 0.001 0.000 0.198 354 Q C 2.242 178.309 176.000 0.111 0.000 0.969 354 Q CA 1.055 56.897 55.803 0.064 0.000 0.838 354 Q CB -0.007 28.759 28.738 0.047 0.000 0.900 354 Q HN 0.318 nan 8.270 nan 0.000 0.436 355 L N -0.105 121.168 121.223 0.082 0.000 2.191 355 L HA -0.156 4.185 4.340 0.001 0.000 0.212 355 L C 2.371 179.381 176.870 0.233 0.000 1.103 355 L CA 0.647 55.575 54.840 0.147 0.000 0.769 355 L CB -0.239 41.848 42.059 0.047 0.000 0.908 355 L HN 0.337 nan 8.230 nan 0.000 0.438 356 M N -0.065 119.617 119.600 0.136 0.000 2.374 356 M HA -0.077 4.404 4.480 0.001 0.000 0.264 356 M C 1.265 177.628 176.300 0.105 0.000 1.067 356 M CA 1.187 56.547 55.300 0.101 0.000 1.103 356 M CB 0.179 32.809 32.600 0.051 0.000 1.402 356 M HN 0.136 nan 8.290 nan 0.000 0.444 357 V N -2.284 117.709 119.914 0.132 0.000 2.988 357 V HA 0.303 4.424 4.120 0.001 0.000 0.356 357 V C 0.027 176.212 176.094 0.151 0.000 1.380 357 V CA -0.745 61.619 62.300 0.106 0.000 1.184 357 V CB -1.097 30.766 31.823 0.066 0.000 1.204 357 V HN 0.320 nan 8.190 nan 0.000 0.530 358 H N 0.782 119.928 119.070 0.126 0.000 2.481 358 H HA 0.653 5.209 4.556 0.001 0.000 0.339 358 H C 1.343 176.764 175.328 0.154 0.000 1.131 358 H CA 0.421 56.571 56.048 0.171 0.000 1.301 358 H CB 2.392 32.336 29.762 0.303 0.000 1.476 358 H HN 0.252 nan 8.280 nan 0.000 0.529 359 A N 4.997 127.674 122.820 -0.238 0.000 1.896 359 A HA -0.300 4.021 4.320 0.001 0.000 0.220 359 A C 2.201 179.878 177.584 0.154 0.000 1.206 359 A CA 1.997 54.001 52.037 -0.056 0.000 0.647 359 A CB -1.287 17.629 19.000 -0.139 0.000 0.828 359 A HN 0.799 nan 8.150 nan 0.000 0.455 360 F N 0.363 120.480 119.950 0.279 0.000 2.171 360 F HA -0.170 4.358 4.527 0.001 0.000 0.300 360 F C 1.919 177.671 175.800 -0.081 0.000 1.090 360 F CA 1.491 59.544 58.000 0.089 0.000 1.293 360 F CB -0.007 39.032 39.000 0.066 0.000 1.013 360 F HN 0.160 nan 8.300 nan 0.000 0.486 361 I N 0.778 121.336 120.570 -0.021 0.000 2.133 361 I HA -0.256 3.915 4.170 0.001 0.000 0.238 361 I C 2.261 178.277 176.117 -0.168 0.000 1.074 361 I CA 1.487 62.685 61.300 -0.170 0.000 1.342 361 I CB -1.463 36.549 38.000 0.020 0.000 1.053 361 I HN 0.127 nan 8.210 nan 0.000 0.404 362 K N 0.340 120.704 120.400 -0.060 0.000 2.044 362 K HA -0.220 4.101 4.320 0.001 0.000 0.210 362 K C 2.277 178.811 176.600 -0.111 0.000 1.049 362 K CA 1.609 57.858 56.287 -0.065 0.000 0.927 362 K CB -0.288 32.197 32.500 -0.025 0.000 0.713 362 K HN 0.164 nan 8.250 nan 0.000 0.443 363 R N 0.583 121.005 120.500 -0.129 0.000 2.091 363 R HA -0.133 4.207 4.340 0.001 0.000 0.238 363 R C 2.069 178.220 176.300 -0.248 0.000 1.136 363 R CA 2.035 58.040 56.100 -0.159 0.000 0.959 363 R CB -0.129 30.094 30.300 -0.128 0.000 0.856 363 R HN 0.107 nan 8.270 nan 0.000 0.437 364 S N 0.737 116.191 115.700 -0.410 0.000 2.387 364 S HA -0.107 4.363 4.470 0.001 0.000 0.226 364 S C 1.312 175.747 174.600 -0.275 0.000 1.026 364 S CA 1.032 58.962 58.200 -0.449 0.000 0.972 364 S CB -0.294 62.469 63.200 -0.727 0.000 0.814 364 S HN 0.375 nan 8.310 nan 0.000 0.477 365 D N 1.888 122.154 120.400 -0.224 0.000 2.106 365 D HA -0.119 4.522 4.640 0.001 0.000 0.191 365 D C 2.135 178.370 176.300 -0.108 0.000 0.997 365 D CA 1.511 55.427 54.000 -0.141 0.000 0.834 365 D CB -0.389 40.349 40.800 -0.104 0.000 0.956 365 D HN 0.343 nan 8.370 nan 0.000 0.448 366 A N 0.882 123.640 122.820 -0.103 0.000 1.883 366 A HA -0.166 4.155 4.320 0.001 0.000 0.217 366 A C 1.101 178.639 177.584 -0.077 0.000 1.186 366 A CA 1.026 53.017 52.037 -0.076 0.000 0.624 366 A CB -0.577 18.382 19.000 -0.069 0.000 0.822 366 A HN 0.309 nan 8.150 nan 0.000 0.444 367 E N 0.415 120.553 120.200 -0.104 0.000 2.459 367 E HA 0.134 4.485 4.350 0.001 0.000 0.264 367 E C -0.632 175.928 176.600 -0.068 0.000 1.055 367 E CA 0.344 56.689 56.400 -0.092 0.000 0.957 367 E CB 0.220 29.844 29.700 -0.126 0.000 0.952 367 E HN 0.539 nan 8.360 nan 0.000 0.448 368 E N 1.447 121.620 120.200 -0.046 0.000 2.114 368 E HA 0.312 4.662 4.350 0.001 0.000 0.266 368 E C -1.136 175.456 176.600 -0.013 0.000 0.896 368 E CA -0.446 55.940 56.400 -0.023 0.000 0.750 368 E CB 1.254 30.946 29.700 -0.013 0.000 1.121 368 E HN 0.124 nan 8.360 nan 0.000 0.413 369 V N 0.763 120.678 119.914 0.002 0.000 2.925 369 V HA 0.286 4.407 4.120 0.001 0.000 0.311 369 V C -0.638 175.500 176.094 0.074 0.000 1.104 369 V CA -1.147 61.169 62.300 0.026 0.000 0.954 369 V CB 2.210 34.038 31.823 0.008 0.000 1.022 369 V HN 0.530 nan 8.190 nan 0.000 0.427 370 D N 1.353 121.810 120.400 0.095 0.000 2.524 370 D HA 0.272 4.912 4.640 0.001 0.000 0.222 370 D C 0.615 177.031 176.300 0.194 0.000 1.142 370 D CA -0.370 53.706 54.000 0.126 0.000 0.973 370 D CB 0.276 41.132 40.800 0.093 0.000 1.025 370 D HN 0.468 nan 8.370 nan 0.000 0.519 371 F N 3.076 123.077 119.950 0.086 0.000 2.095 371 F HA -0.175 4.352 4.527 0.001 0.000 0.298 371 F C 2.118 178.035 175.800 0.195 0.000 1.104 371 F CA 1.792 59.877 58.000 0.142 0.000 1.232 371 F CB 0.010 39.056 39.000 0.077 0.000 0.987 371 F HN 0.367 nan 8.300 nan 0.000 0.475 372 A N 0.394 123.371 122.820 0.262 0.000 1.927 372 A HA -0.179 4.141 4.320 0.001 0.000 0.220 372 A C 2.467 180.067 177.584 0.027 0.000 1.185 372 A CA 2.050 54.165 52.037 0.130 0.000 0.639 372 A CB -1.879 17.203 19.000 0.137 0.000 0.820 372 A HN 0.553 nan 8.150 nan 0.000 0.451 373 G N -1.855 106.980 108.800 0.058 0.000 2.433 373 G HA2 -0.276 3.685 3.960 0.001 0.000 0.216 373 G HA3 -0.276 3.685 3.960 0.001 0.000 0.216 373 G C 1.418 176.324 174.900 0.010 0.000 1.186 373 G CA 1.063 46.183 45.100 0.034 0.000 0.779 373 G HN 0.735 nan 8.290 nan 0.000 0.543 374 W N 0.799 122.011 121.300 -0.147 0.000 2.342 374 W HA -0.024 4.637 4.660 0.001 0.000 0.297 374 W C 2.109 178.481 176.519 -0.246 0.000 1.213 374 W CA 1.168 58.408 57.345 -0.176 0.000 1.251 374 W CB -0.155 29.200 29.460 -0.175 0.000 1.136 374 W HN 0.105 nan 8.180 nan 0.000 0.526 375 L N 0.637 121.683 121.223 -0.295 0.000 1.994 375 L HA -0.219 4.122 4.340 0.001 0.000 0.208 375 L C 2.035 178.662 176.870 -0.406 0.000 1.071 375 L CA 2.516 57.067 54.840 -0.482 0.000 0.745 375 L CB -1.496 40.325 42.059 -0.396 0.000 0.892 375 L HN 0.162 nan 8.230 nan 0.000 0.431 376 C N -0.884 118.268 119.300 -0.246 0.000 2.466 376 C HA -0.084 4.377 4.460 0.001 0.000 0.278 376 C C 3.195 178.061 174.990 -0.206 0.000 1.288 376 C CA 0.894 59.808 59.018 -0.174 0.000 1.722 376 C CB -0.737 26.948 27.740 -0.092 0.000 2.017 376 C HN 0.710 nan 8.230 nan 0.000 0.488 377 S N 1.754 117.316 115.700 -0.230 0.000 2.380 377 S HA -0.270 4.200 4.470 0.001 0.000 0.229 377 S C 1.896 176.308 174.600 -0.314 0.000 1.050 377 S CA 3.108 61.166 58.200 -0.237 0.000 1.100 377 S CB -0.718 62.345 63.200 -0.229 0.000 0.984 377 S HN 0.764 nan 8.310 nan 0.000 0.434 378 T N 0.734 114.968 114.554 -0.534 0.000 2.995 378 T HA 0.122 4.472 4.350 0.001 0.000 0.269 378 T C 1.734 176.229 174.700 -0.343 0.000 1.091 378 T CA 1.109 62.894 62.100 -0.525 0.000 1.128 378 T CB -0.556 67.771 68.868 -0.901 0.000 0.891 378 T HN 0.806 nan 8.240 nan 0.000 0.492 379 I N -2.065 118.327 120.570 -0.297 0.000 4.081 379 I HA 0.602 4.772 4.170 0.001 0.000 0.333 379 I C 0.755 176.800 176.117 -0.120 0.000 1.413 379 I CA -0.474 60.719 61.300 -0.179 0.000 1.110 379 I CB -0.128 37.782 38.000 -0.150 0.000 1.082 379 I HN 0.195 nan 8.210 nan 0.000 0.402 380 G N 2.603 111.328 108.800 -0.125 0.000 2.392 380 G HA2 -0.236 3.724 3.960 0.001 0.000 0.256 380 G HA3 -0.236 3.724 3.960 0.001 0.000 0.256 380 G C -0.222 174.644 174.900 -0.055 0.000 0.920 380 G CA 0.638 45.689 45.100 -0.082 0.000 1.316 380 G HN 0.535 nan 8.290 nan 0.000 0.416 381 L N 0.889 122.080 121.223 -0.053 0.000 2.463 381 L HA 0.275 4.615 4.340 0.001 0.000 0.208 381 L C 1.556 178.416 176.870 -0.016 0.000 1.082 381 L CA 0.143 54.967 54.840 -0.026 0.000 0.997 381 L CB -0.164 41.882 42.059 -0.022 0.000 1.953 381 L HN 0.490 nan 8.230 nan 0.000 0.499 382 N N 0.000 118.685 118.700 -0.024 0.000 1.763 382 N HA 0.000 4.741 4.740 0.001 0.000 0.220 382 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 382 N CB 0.000 38.477 38.487 -0.016 0.000 1.341 382 N HN 0.000 nan 8.380 nan 0.000 0.667