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 4nn9_1_A DATA FIRST_RESID 82 DATA SEQUENCE RDFNNLTKGL cTINSWHIYG KDNAVRIGED SDVLVTREPY VScDPDEcRF DATA SEQUENCE YALSQGTTIR GKHSNGTIHD RSQYRALISW PLSSPPTYNS RVEcIGWSST DATA SEQUENCE ScHDGKTRMS IcISGPNNNA SAVIWYNRRP VTEINTWARN ILRTQESEcV DATA SEQUENCE cHNGVcPVVF TDGSATGPAE TRIYYFKEGK ILKWEPLAGT AKHIEEcScY DATA SEQUENCE GERAEITcTc RDNWQGSNRP VIRIDPVAMT HTSQYIcSPV LTDNPRPNDP DATA SEQUENCE TVXGKcNDPY PGNNNNGVKG FSYLDGVNTW LGRTISRASR SGYEMLKVPN DATA SEQUENCE ALTDDKSKPT QXGQTIVLNT DWSGYSGSFM WAEGEcYRAc FYVELIRGRP DATA SEQUENCE KEDKVWWTSN SIVSMcSSTE FLGQWDWPDG AKIEYFL 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 82 R HA 0.000 nan 4.340 nan 0.000 0.208 82 R C 0.000 176.281 176.300 -0.032 0.000 0.893 82 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 82 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 83 D N 0.600 121.011 120.400 0.018 0.000 2.527 83 D HA 0.456 5.097 4.640 0.002 0.000 0.233 83 D C -0.655 175.705 176.300 0.100 0.000 1.063 83 D CA -0.678 53.308 54.000 -0.023 0.000 0.880 83 D CB 1.414 42.235 40.800 0.034 0.000 1.457 83 D HN -0.219 nan 8.370 nan 0.000 0.475 84 F N 1.557 121.583 119.950 0.126 0.000 2.629 84 F HA 0.007 4.535 4.527 0.003 0.000 0.369 84 F C 1.414 177.302 175.800 0.148 0.000 1.125 84 F CA 0.015 58.102 58.000 0.146 0.000 1.330 84 F CB -0.151 38.905 39.000 0.094 0.000 1.071 84 F HN 0.243 nan 8.300 nan 0.000 0.595 85 N N 2.551 121.497 118.700 0.410 0.000 2.525 85 N HA 0.155 4.896 4.740 0.002 0.000 0.271 85 N C -1.183 174.378 175.510 0.086 0.000 1.194 85 N CA -0.166 53.029 53.050 0.243 0.000 0.964 85 N CB 0.353 38.964 38.487 0.207 0.000 1.126 85 N HN 0.433 nan 8.380 nan 0.000 0.452 86 N N 2.542 121.265 118.700 0.039 0.000 2.295 86 N HA 0.258 4.999 4.740 0.002 0.000 0.293 86 N C -0.962 174.653 175.510 0.175 0.000 1.040 86 N CA -0.473 52.563 53.050 -0.024 0.000 0.840 86 N CB 1.511 39.953 38.487 -0.075 0.000 1.468 86 N HN 0.468 nan 8.380 nan 0.000 0.478 87 L N 1.924 123.380 121.223 0.389 0.000 2.505 87 L HA 0.072 4.413 4.340 0.002 0.000 0.275 87 L C 1.473 178.513 176.870 0.283 0.000 1.264 87 L CA 0.171 55.237 54.840 0.377 0.000 1.148 87 L CB -0.732 41.519 42.059 0.320 0.000 1.377 87 L HN 0.530 nan 8.230 nan 0.000 0.442 88 T N 0.189 114.858 114.554 0.193 0.000 2.937 88 T HA 0.014 4.365 4.350 0.002 0.000 0.260 88 T C 1.045 175.700 174.700 -0.075 0.000 1.051 88 T CA 0.889 63.022 62.100 0.056 0.000 1.141 88 T CB 0.193 69.087 68.868 0.042 0.000 0.879 88 T HN 0.422 nan 8.240 nan 0.000 0.459 89 K N 0.475 120.688 120.400 -0.313 0.000 2.132 89 K HA 0.586 4.907 4.320 0.002 0.000 0.241 89 K C 0.285 176.689 176.600 -0.326 0.000 1.000 89 K CA -0.749 55.249 56.287 -0.482 0.000 0.911 89 K CB 1.128 33.046 32.500 -0.971 0.000 1.093 89 K HN 0.187 nan 8.250 nan 0.000 0.460 90 G N 0.306 108.977 108.800 -0.215 0.000 2.552 90 G HA2 0.503 4.464 3.960 0.002 0.000 0.324 90 G HA3 0.503 4.464 3.960 0.002 0.000 0.324 90 G C -0.672 174.203 174.900 -0.041 0.000 1.217 90 G CA -0.947 44.121 45.100 -0.053 0.000 0.989 90 G HN 0.343 nan 8.290 nan 0.000 0.490 91 L N 0.017 121.269 121.223 0.049 0.000 2.371 91 L HA 0.236 4.577 4.340 0.002 0.000 0.272 91 L C 0.593 177.444 176.870 -0.031 0.000 1.124 91 L CA -0.864 53.996 54.840 0.033 0.000 0.816 91 L CB 0.755 42.838 42.059 0.040 0.000 1.129 91 L HN 0.441 nan 8.230 nan 0.000 0.448 92 c N 0.482 119.040 118.600 -0.070 0.000 2.713 92 c HA 0.261 4.832 4.570 0.002 0.000 0.330 92 c C 1.055 175.085 174.090 -0.100 0.000 1.416 92 c CA -0.754 55.522 56.329 -0.088 0.000 2.351 92 c CB -0.013 42.431 42.510 -0.110 0.000 2.388 92 c HN 0.839 nan 8.230 nan 0.000 0.729 93 T N -0.676 113.819 114.554 -0.097 0.000 2.799 93 T HA 0.583 4.934 4.350 0.002 0.000 0.286 93 T C -0.635 173.959 174.700 -0.177 0.000 0.973 93 T CA -0.371 61.678 62.100 -0.085 0.000 1.035 93 T CB 0.175 69.020 68.868 -0.038 0.000 0.932 93 T HN 0.421 nan 8.240 nan 0.000 0.469 94 I N 3.859 124.323 120.570 -0.177 0.000 2.269 94 I HA 0.235 4.406 4.170 0.002 0.000 0.293 94 I C 0.928 176.928 176.117 -0.196 0.000 1.106 94 I CA -0.393 60.657 61.300 -0.416 0.000 1.248 94 I CB -0.148 37.483 38.000 -0.616 0.000 1.444 94 I HN 0.774 nan 8.210 nan 0.000 0.497 95 N N 2.841 121.314 118.700 -0.378 0.000 2.325 95 N HA 0.038 4.779 4.740 0.002 0.000 0.182 95 N C 0.026 175.251 175.510 -0.476 0.000 1.088 95 N CA 0.010 52.765 53.050 -0.492 0.000 0.879 95 N CB 0.451 38.314 38.487 -1.040 0.000 0.983 95 N HN 0.721 nan 8.380 nan 0.000 0.471 96 S N -1.467 113.896 115.700 -0.561 0.000 2.663 96 S HA 0.391 4.862 4.470 0.002 0.000 0.264 96 S C -2.285 171.858 174.600 -0.761 0.000 1.112 96 S CA -1.118 56.822 58.200 -0.434 0.000 0.823 96 S CB 0.654 63.785 63.200 -0.115 0.000 1.111 96 S HN 0.146 nan 8.310 nan 0.000 0.476 97 W N 1.602 122.826 121.300 -0.127 0.000 2.761 97 W HA 0.704 5.365 4.660 0.002 0.000 0.340 97 W C 0.158 176.682 176.519 0.009 0.000 1.072 97 W CA -0.349 56.929 57.345 -0.112 0.000 1.215 97 W CB 1.306 30.741 29.460 -0.040 0.000 1.420 97 W HN 0.897 nan 8.180 nan 0.000 0.519 98 H N 0.434 119.585 119.070 0.134 0.000 2.621 98 H HA 0.651 5.209 4.556 0.002 0.000 0.360 98 H C -0.336 175.023 175.328 0.051 0.000 1.163 98 H CA -1.245 54.865 56.048 0.104 0.000 1.194 98 H CB 1.309 31.102 29.762 0.052 0.000 1.649 98 H HN 0.377 nan 8.280 nan 0.000 0.532 99 I N 1.296 121.924 120.570 0.096 0.000 2.692 99 I HA -0.039 4.132 4.170 0.002 0.000 0.284 99 I C 0.586 176.759 176.117 0.094 0.000 1.159 99 I CA 0.011 61.222 61.300 -0.148 0.000 1.423 99 I CB -0.190 37.558 38.000 -0.419 0.000 1.380 99 I HN 0.610 nan 8.210 nan 0.000 0.580 100 Y N 4.090 124.320 120.300 -0.118 0.000 2.687 100 Y HA 0.617 5.168 4.550 0.002 0.000 0.246 100 Y C 1.048 176.952 175.900 0.008 0.000 1.061 100 Y CA 0.509 58.610 58.100 0.001 0.000 1.400 100 Y CB 0.084 38.540 38.460 -0.006 0.000 1.325 100 Y HN 0.596 nan 8.280 nan 0.000 0.498 101 G N 0.838 109.637 108.800 -0.000 0.000 2.563 101 G HA2 0.534 4.495 3.960 0.002 0.000 0.302 101 G HA3 0.534 4.495 3.960 0.002 0.000 0.302 101 G C -1.928 173.082 174.900 0.184 0.000 1.301 101 G CA -0.813 44.305 45.100 0.030 0.000 0.965 101 G HN 0.127 nan 8.290 nan 0.000 0.480 102 K N 0.397 120.906 120.400 0.181 0.000 2.553 102 K HA 0.293 4.614 4.320 0.002 0.000 0.250 102 K C -0.591 176.164 176.600 0.258 0.000 0.953 102 K CA -0.663 55.738 56.287 0.190 0.000 0.800 102 K CB 1.857 34.428 32.500 0.118 0.000 1.243 102 K HN 0.532 nan 8.250 nan 0.000 0.435 103 D N 2.720 123.308 120.400 0.314 0.000 2.379 103 D HA -0.029 4.612 4.640 0.002 0.000 0.208 103 D C -0.360 176.050 176.300 0.183 0.000 1.065 103 D CA 0.052 54.234 54.000 0.304 0.000 0.848 103 D CB 0.054 41.147 40.800 0.488 0.000 0.949 103 D HN 0.633 nan 8.370 nan 0.000 0.509 104 N N 0.445 119.236 118.700 0.152 0.000 2.727 104 N HA -0.228 4.514 4.740 0.002 0.000 0.249 104 N C 1.071 176.639 175.510 0.097 0.000 1.048 104 N CA 0.735 53.859 53.050 0.123 0.000 0.714 104 N CB -1.235 37.322 38.487 0.116 0.000 0.959 104 N HN 0.463 nan 8.380 nan 0.000 0.544 105 A N -0.123 122.745 122.820 0.080 0.000 1.908 105 A HA -0.105 4.216 4.320 0.002 0.000 0.218 105 A C 2.193 179.783 177.584 0.010 0.000 1.181 105 A CA 2.004 54.052 52.037 0.018 0.000 0.627 105 A CB -0.229 18.756 19.000 -0.025 0.000 0.818 105 A HN 0.223 nan 8.150 nan 0.000 0.445 106 V N -0.436 119.508 119.914 0.050 0.000 2.488 106 V HA -0.192 3.929 4.120 0.002 0.000 0.246 106 V C 2.538 178.774 176.094 0.235 0.000 1.046 106 V CA 1.896 64.245 62.300 0.082 0.000 1.053 106 V CB -0.829 31.054 31.823 0.099 0.000 0.679 106 V HN 0.500 nan 8.190 nan 0.000 0.458 107 R N 0.101 120.722 120.500 0.201 0.000 2.097 107 R HA -0.157 4.184 4.340 0.002 0.000 0.236 107 R C 2.232 178.605 176.300 0.121 0.000 1.135 107 R CA 2.080 58.292 56.100 0.187 0.000 0.934 107 R CB -0.476 29.907 30.300 0.139 0.000 0.846 107 R HN 0.418 nan 8.270 nan 0.000 0.431 108 I N -0.270 120.348 120.570 0.080 0.000 2.394 108 I HA -0.121 4.050 4.170 0.002 0.000 0.251 108 I C 2.370 178.502 176.117 0.026 0.000 1.136 108 I CA 1.131 62.454 61.300 0.038 0.000 1.425 108 I CB -0.499 37.517 38.000 0.026 0.000 1.079 108 I HN 0.354 nan 8.210 nan 0.000 0.425 109 G N 0.223 109.047 108.800 0.039 0.000 2.498 109 G HA2 -0.243 3.718 3.960 0.002 0.000 0.219 109 G HA3 -0.243 3.718 3.960 0.002 0.000 0.219 109 G C 1.534 176.489 174.900 0.091 0.000 1.119 109 G CA 0.258 45.371 45.100 0.022 0.000 0.766 109 G HN 0.323 nan 8.290 nan 0.000 0.552 110 E N 0.598 120.856 120.200 0.097 0.000 2.409 110 E HA -0.107 4.244 4.350 0.002 0.000 0.198 110 E C 0.273 176.816 176.600 -0.094 0.000 1.024 110 E CA 0.875 57.209 56.400 -0.111 0.000 0.861 110 E CB 0.102 29.548 29.700 -0.423 0.000 0.788 110 E HN 0.418 nan 8.360 nan 0.000 0.521 111 D N -0.463 119.909 120.400 -0.046 0.000 3.279 111 D HA 0.174 4.816 4.640 0.002 0.000 0.336 111 D C -1.447 174.840 176.300 -0.021 0.000 1.512 111 D CA -0.146 53.827 54.000 -0.045 0.000 0.754 111 D CB 0.199 40.958 40.800 -0.068 0.000 1.278 111 D HN -0.160 nan 8.370 nan 0.000 0.553 112 S N -0.664 115.028 115.700 -0.013 0.000 2.625 112 S HA 0.322 4.794 4.470 0.002 0.000 0.271 112 S C -1.542 173.048 174.600 -0.017 0.000 1.161 112 S CA -0.887 57.312 58.200 -0.002 0.000 0.820 112 S CB 1.597 64.793 63.200 -0.008 0.000 1.137 112 S HN 0.020 nan 8.310 nan 0.000 0.470 113 D N 2.241 122.640 120.400 -0.003 0.000 2.563 113 D HA 0.317 4.958 4.640 0.002 0.000 0.222 113 D C -0.659 175.527 176.300 -0.191 0.000 1.145 113 D CA 0.140 54.090 54.000 -0.085 0.000 1.001 113 D CB 0.368 41.134 40.800 -0.057 0.000 1.049 113 D HN 0.085 nan 8.370 nan 0.000 0.515 114 V N 2.134 121.944 119.914 -0.173 0.000 2.427 114 V HA 0.264 4.385 4.120 0.002 0.000 0.286 114 V C 0.766 176.710 176.094 -0.250 0.000 1.034 114 V CA -0.818 61.346 62.300 -0.228 0.000 0.893 114 V CB 1.840 33.550 31.823 -0.189 0.000 0.982 114 V HN 0.258 nan 8.190 nan 0.000 0.452 115 L N 4.179 125.225 121.223 -0.295 0.000 2.452 115 L HA 0.310 4.651 4.340 0.002 0.000 0.267 115 L C 0.021 176.740 176.870 -0.251 0.000 1.188 115 L CA -0.192 54.491 54.840 -0.262 0.000 0.821 115 L CB 1.128 43.020 42.059 -0.278 0.000 1.102 115 L HN 0.344 nan 8.230 nan 0.000 0.470 116 V N 1.764 121.558 119.914 -0.200 0.000 2.498 116 V HA 0.321 4.442 4.120 0.002 0.000 0.279 116 V C 0.507 176.525 176.094 -0.127 0.000 1.048 116 V CA -0.080 62.107 62.300 -0.188 0.000 0.967 116 V CB 1.247 32.985 31.823 -0.142 0.000 0.988 116 V HN 1.012 nan 8.190 nan 0.000 0.473 117 T N 3.915 118.405 114.554 -0.106 0.000 2.693 117 T HA 0.822 5.173 4.350 0.002 0.000 0.278 117 T C -0.380 174.311 174.700 -0.014 0.000 0.994 117 T CA -0.911 61.161 62.100 -0.046 0.000 1.033 117 T CB 2.621 71.464 68.868 -0.042 0.000 1.342 117 T HN 0.561 nan 8.240 nan 0.000 0.538 118 R N -0.944 119.565 120.500 0.016 0.000 2.944 118 R HA 0.327 4.668 4.340 0.002 0.000 0.270 118 R C -1.255 175.073 176.300 0.046 0.000 0.989 118 R CA -0.726 55.375 56.100 0.001 0.000 0.853 118 R CB 0.615 30.888 30.300 -0.044 0.000 1.430 118 R HN 0.845 nan 8.270 nan 0.000 0.450 119 E N 0.807 121.020 120.200 0.023 0.000 2.149 119 E HA -0.169 4.183 4.350 0.002 0.000 0.191 119 E C -2.385 174.344 176.600 0.214 0.000 1.384 119 E CA 0.612 57.103 56.400 0.152 0.000 0.698 119 E CB -1.080 28.742 29.700 0.203 0.000 1.086 119 E HN 0.230 nan 8.360 nan 0.000 0.338 120 P HA 0.176 nan 4.420 nan 0.000 0.272 120 P C -0.457 176.693 177.300 -0.250 0.000 1.240 120 P CA 0.015 63.093 63.100 -0.036 0.000 0.791 120 P CB 0.574 32.205 31.700 -0.116 0.000 0.978 121 Y N -2.905 116.967 120.300 -0.714 0.000 2.852 121 Y HA 0.626 5.177 4.550 0.002 0.000 0.350 121 Y C -1.920 173.605 175.900 -0.624 0.000 1.272 121 Y CA -1.313 56.123 58.100 -1.107 0.000 1.086 121 Y CB 0.075 38.246 38.460 -0.482 0.000 1.408 121 Y HN 0.152 nan 8.280 nan 0.000 0.447 122 V N 1.106 120.838 119.914 -0.302 0.000 2.876 122 V HA 0.816 4.937 4.120 0.002 0.000 0.312 122 V C -0.812 175.092 176.094 -0.316 0.000 1.085 122 V CA -0.424 61.640 62.300 -0.393 0.000 0.945 122 V CB 1.727 33.003 31.823 -0.911 0.000 1.017 122 V HN 0.882 nan 8.190 nan 0.000 0.428 123 S N 1.845 117.410 115.700 -0.224 0.000 2.536 123 S HA 0.638 5.109 4.470 0.002 0.000 0.271 123 S C -1.065 173.563 174.600 0.048 0.000 1.134 123 S CA -0.367 57.769 58.200 -0.107 0.000 0.897 123 S CB 1.392 64.383 63.200 -0.349 0.000 1.094 123 S HN 0.824 nan 8.310 nan 0.000 0.473 124 c N 2.923 121.620 118.600 0.161 0.000 2.435 124 c HA 0.708 5.279 4.570 0.002 0.000 0.333 124 c C -0.054 174.062 174.090 0.044 0.000 1.202 124 c CA -0.778 55.649 56.329 0.163 0.000 1.830 124 c CB 0.883 43.576 42.510 0.304 0.000 2.326 124 c HN 0.855 nan 8.230 nan 0.000 0.507 125 D N 1.614 121.897 120.400 -0.195 0.000 2.387 125 D HA 0.327 4.968 4.640 0.002 0.000 0.255 125 D C -1.592 174.140 176.300 -0.947 0.000 1.081 125 D CA -1.686 51.918 54.000 -0.660 0.000 0.994 125 D CB 0.609 41.163 40.800 -0.410 0.000 1.127 125 D HN 0.179 nan 8.370 nan 0.000 0.513 126 P HA -0.130 nan 4.420 nan 0.000 0.217 126 P C 0.064 177.143 177.300 -0.368 0.000 1.148 126 P CA 1.453 63.937 63.100 -1.028 0.000 0.828 126 P CB 0.238 31.427 31.700 -0.852 0.000 0.783 127 D N -2.698 117.520 120.400 -0.302 0.000 2.479 127 D HA 0.036 4.677 4.640 0.002 0.000 0.221 127 D C 0.337 176.575 176.300 -0.104 0.000 1.104 127 D CA -0.055 53.857 54.000 -0.146 0.000 0.849 127 D CB -0.167 40.557 40.800 -0.126 0.000 1.072 127 D HN 0.289 nan 8.370 nan 0.000 0.502 128 E N -1.125 119.002 120.200 -0.123 0.000 2.413 128 E HA 0.577 4.928 4.350 0.002 0.000 0.277 128 E C -1.344 175.225 176.600 -0.051 0.000 0.958 128 E CA -1.127 55.228 56.400 -0.075 0.000 0.779 128 E CB 1.361 31.006 29.700 -0.092 0.000 1.278 128 E HN -0.045 nan 8.360 nan 0.000 0.456 129 c N 1.129 119.720 118.600 -0.016 0.000 2.358 129 c HA 0.664 5.236 4.570 0.002 0.000 0.342 129 c C -0.093 173.933 174.090 -0.106 0.000 1.234 129 c CA -0.428 55.907 56.329 0.009 0.000 1.969 129 c CB 0.118 42.708 42.510 0.133 0.000 2.346 129 c HN 0.624 nan 8.230 nan 0.000 0.525 130 R N 1.015 121.451 120.500 -0.107 0.000 2.795 130 R HA 0.601 4.942 4.340 0.002 0.000 0.275 130 R C -1.339 174.804 176.300 -0.262 0.000 0.981 130 R CA -0.629 55.302 56.100 -0.281 0.000 0.917 130 R CB 1.451 31.557 30.300 -0.323 0.000 1.202 130 R HN 0.458 nan 8.270 nan 0.000 0.469 131 F N 1.330 120.809 119.950 -0.784 0.000 2.375 131 F HA 0.420 4.949 4.527 0.002 0.000 0.333 131 F C -0.124 174.812 175.800 -1.439 0.000 1.104 131 F CA -0.701 56.674 58.000 -1.041 0.000 1.149 131 F CB 0.645 38.810 39.000 -1.391 0.000 1.190 131 F HN 0.316 nan 8.300 nan 0.000 0.533 132 Y N 0.002 119.680 120.300 -1.035 0.000 2.553 132 Y HA 0.723 5.274 4.550 0.002 0.000 0.347 132 Y C -0.257 175.343 175.900 -0.499 0.000 1.019 132 Y CA -1.232 56.349 58.100 -0.865 0.000 1.032 132 Y CB 2.033 39.740 38.460 -1.255 0.000 1.284 132 Y HN 0.690 nan 8.280 nan 0.000 0.466 133 A N 1.106 123.944 122.820 0.029 0.000 2.567 133 A HA 0.644 4.966 4.320 0.002 0.000 0.291 133 A C -2.572 175.107 177.584 0.157 0.000 1.048 133 A CA -0.676 51.459 52.037 0.164 0.000 0.661 133 A CB 0.988 20.162 19.000 0.290 0.000 1.288 133 A HN 0.470 nan 8.150 nan 0.000 0.424 134 L N 1.668 122.980 121.223 0.149 0.000 2.260 134 L HA 0.530 4.872 4.340 0.002 0.000 0.289 134 L C 1.063 177.980 176.870 0.079 0.000 1.057 134 L CA 0.386 55.299 54.840 0.121 0.000 0.811 134 L CB 0.856 43.005 42.059 0.150 0.000 1.184 134 L HN 0.816 nan 8.230 nan 0.000 0.429 135 S N 2.464 118.194 115.700 0.049 0.000 2.600 135 S HA 0.142 4.613 4.470 0.002 0.000 0.265 135 S C 0.764 175.383 174.600 0.031 0.000 1.325 135 S CA -0.152 58.052 58.200 0.007 0.000 1.002 135 S CB 0.651 63.840 63.200 -0.019 0.000 0.921 135 S HN 0.663 nan 8.310 nan 0.000 0.554 136 Q N 1.180 120.988 119.800 0.012 0.000 2.247 136 Q HA 0.201 4.542 4.340 0.002 0.000 0.211 136 Q C 1.079 177.115 176.000 0.060 0.000 0.861 136 Q CA 0.648 56.483 55.803 0.053 0.000 0.949 136 Q CB 0.718 29.479 28.738 0.038 0.000 1.115 136 Q HN 1.178 nan 8.270 nan 0.000 0.507 137 G N 1.853 110.660 108.800 0.012 0.000 2.160 137 G HA2 -0.229 3.732 3.960 0.002 0.000 0.244 137 G HA3 -0.229 3.732 3.960 0.002 0.000 0.244 137 G C 0.112 174.970 174.900 -0.069 0.000 1.022 137 G CA 0.760 45.855 45.100 -0.009 0.000 0.741 137 G HN 0.306 nan 8.290 nan 0.000 0.508 138 T N -1.093 113.419 114.554 -0.070 0.000 2.816 138 T HA 0.748 5.099 4.350 0.002 0.000 0.299 138 T C 0.079 174.718 174.700 -0.101 0.000 1.230 138 T CA -0.097 61.963 62.100 -0.068 0.000 1.007 138 T CB 1.840 70.700 68.868 -0.013 0.000 1.289 138 T HN 0.984 nan 8.240 nan 0.000 0.508 139 T N -1.104 113.391 114.554 -0.098 0.000 2.902 139 T HA 0.586 4.937 4.350 0.002 0.000 0.280 139 T C 1.553 176.153 174.700 -0.168 0.000 0.992 139 T CA -0.999 61.016 62.100 -0.140 0.000 1.015 139 T CB 0.463 69.260 68.868 -0.118 0.000 1.044 139 T HN 0.521 nan 8.240 nan 0.000 0.520 140 I N -0.222 120.198 120.570 -0.251 0.000 2.163 140 I HA -0.120 4.051 4.170 0.002 0.000 0.243 140 I C 2.834 178.804 176.117 -0.245 0.000 1.085 140 I CA 1.273 62.316 61.300 -0.428 0.000 1.347 140 I CB -0.337 37.336 38.000 -0.545 0.000 1.044 140 I HN 0.525 nan 8.210 nan 0.000 0.408 141 R N 1.275 121.729 120.500 -0.078 0.000 2.276 141 R HA 0.093 4.434 4.340 0.002 0.000 0.203 141 R C 0.859 177.171 176.300 0.020 0.000 1.017 141 R CA 0.154 56.273 56.100 0.030 0.000 1.010 141 R CB -0.505 29.822 30.300 0.045 0.000 0.900 141 R HN 0.344 nan 8.270 nan 0.000 0.469 142 G N -0.154 108.641 108.800 -0.008 0.000 2.569 142 G HA2 0.034 3.996 3.960 0.002 0.000 0.249 142 G HA3 0.034 3.996 3.960 0.002 0.000 0.249 142 G C 0.116 175.026 174.900 0.016 0.000 1.216 142 G CA -0.513 44.595 45.100 0.014 0.000 0.845 142 G HN 0.141 nan 8.290 nan 0.000 0.568 143 K N -0.087 120.289 120.400 -0.040 0.000 2.211 143 K HA -0.077 4.244 4.320 0.002 0.000 0.203 143 K C 1.335 177.860 176.600 -0.125 0.000 1.050 143 K CA 0.859 57.077 56.287 -0.116 0.000 0.945 143 K CB 0.011 32.360 32.500 -0.251 0.000 0.732 143 K HN 0.621 nan 8.250 nan 0.000 0.451 144 H N 0.367 119.421 119.070 -0.027 0.000 2.547 144 H HA 0.060 4.617 4.556 0.002 0.000 0.274 144 H C 1.774 177.102 175.328 0.000 0.000 1.024 144 H CA 0.568 56.596 56.048 -0.033 0.000 1.155 144 H CB 0.193 29.909 29.762 -0.076 0.000 1.344 144 H HN 0.207 nan 8.280 nan 0.000 0.598 145 S N 0.400 116.168 115.700 0.113 0.000 2.515 145 S HA -0.123 4.348 4.470 0.002 0.000 0.231 145 S C 1.044 175.762 174.600 0.197 0.000 0.987 145 S CA -0.131 58.140 58.200 0.118 0.000 0.936 145 S CB -0.276 62.958 63.200 0.057 0.000 0.766 145 S HN 0.209 nan 8.310 nan 0.000 0.528 146 N N 1.813 120.614 118.700 0.170 0.000 2.416 146 N HA 0.388 5.130 4.740 0.002 0.000 0.265 146 N C 0.892 176.498 175.510 0.161 0.000 1.195 146 N CA 1.031 54.199 53.050 0.197 0.000 0.943 146 N CB 0.152 38.667 38.487 0.048 0.000 1.115 146 N HN 0.459 nan 8.380 nan 0.000 0.481 147 G N 2.076 110.978 108.800 0.169 0.000 2.255 147 G HA2 -0.261 3.700 3.960 0.002 0.000 0.196 147 G HA3 -0.261 3.700 3.960 0.002 0.000 0.196 147 G C 0.695 175.591 174.900 -0.007 0.000 0.998 147 G CA 0.278 45.434 45.100 0.095 0.000 0.656 147 G HN 0.715 nan 8.290 nan 0.000 0.490 148 T N -0.438 114.144 114.554 0.048 0.000 3.308 148 T HA 0.314 4.665 4.350 0.002 0.000 0.255 148 T C 2.041 176.716 174.700 -0.041 0.000 1.162 148 T CA 0.780 62.902 62.100 0.037 0.000 1.031 148 T CB 0.096 69.011 68.868 0.078 0.000 0.973 148 T HN 0.516 nan 8.240 nan 0.000 0.544 149 I N 0.558 121.018 120.570 -0.184 0.000 2.546 149 I HA -0.052 4.119 4.170 0.002 0.000 0.255 149 I C 0.481 176.487 176.117 -0.186 0.000 1.163 149 I CA 0.509 61.680 61.300 -0.215 0.000 1.457 149 I CB -0.093 37.738 38.000 -0.281 0.000 1.092 149 I HN 0.296 nan 8.210 nan 0.000 0.434 150 H N 1.537 120.614 119.070 0.011 0.000 2.815 150 H HA 0.006 4.563 4.556 0.002 0.000 0.350 150 H C 0.457 175.769 175.328 -0.026 0.000 1.080 150 H CA 0.144 56.185 56.048 -0.012 0.000 1.433 150 H CB 0.793 30.556 29.762 0.002 0.000 1.432 150 H HN 0.200 nan 8.280 nan 0.000 0.592 151 D N 1.996 122.437 120.400 0.068 0.000 2.271 151 D HA 0.017 4.659 4.640 0.002 0.000 0.206 151 D C 0.295 176.545 176.300 -0.083 0.000 0.967 151 D CA 0.800 54.793 54.000 -0.012 0.000 0.867 151 D CB 0.747 41.521 40.800 -0.044 0.000 0.960 151 D HN 0.408 nan 8.370 nan 0.000 0.509 152 R N -0.250 120.126 120.500 -0.208 0.000 2.621 152 R HA 0.527 4.868 4.340 0.002 0.000 0.292 152 R C -0.519 175.644 176.300 -0.228 0.000 0.969 152 R CA -0.407 55.411 56.100 -0.470 0.000 0.887 152 R CB 2.427 32.112 30.300 -1.025 0.000 1.180 152 R HN -0.033 nan 8.270 nan 0.000 0.450 153 S N 1.167 116.832 115.700 -0.058 0.000 2.643 153 S HA 0.087 4.558 4.470 0.002 0.000 0.266 153 S C -0.475 174.049 174.600 -0.125 0.000 1.130 153 S CA -0.845 57.306 58.200 -0.082 0.000 0.817 153 S CB 1.473 64.661 63.200 -0.020 0.000 1.107 153 S HN 0.519 nan 8.310 nan 0.000 0.471 154 Q N -0.211 119.260 119.800 -0.549 0.000 2.403 154 Q HA 0.299 4.640 4.340 0.002 0.000 0.203 154 Q C 0.150 175.868 176.000 -0.470 0.000 0.932 154 Q CA 0.842 56.355 55.803 -0.484 0.000 0.945 154 Q CB -0.319 28.116 28.738 -0.506 0.000 1.045 154 Q HN 0.734 nan 8.270 nan 0.000 0.511 155 Y N -0.226 120.113 120.300 0.066 0.000 2.457 155 Y HA 0.230 4.781 4.550 0.002 0.000 0.263 155 Y C 0.364 176.284 175.900 0.033 0.000 1.164 155 Y CA -0.387 57.729 58.100 0.026 0.000 1.274 155 Y CB 0.086 38.548 38.460 0.003 0.000 1.097 155 Y HN -0.099 nan 8.280 nan 0.000 0.523 156 R N 1.049 121.618 120.500 0.114 0.000 2.531 156 R HA 0.695 5.036 4.340 0.002 0.000 0.273 156 R C -0.328 176.008 176.300 0.061 0.000 1.070 156 R CA -0.132 56.031 56.100 0.105 0.000 1.112 156 R CB 0.909 31.303 30.300 0.156 0.000 1.049 156 R HN 0.143 nan 8.270 nan 0.000 0.508 157 A N 1.703 124.547 122.820 0.039 0.000 2.609 157 A HA 0.414 4.735 4.320 0.002 0.000 0.291 157 A C -1.715 175.872 177.584 0.005 0.000 1.096 157 A CA -0.779 51.256 52.037 -0.003 0.000 0.684 157 A CB 1.453 20.435 19.000 -0.030 0.000 1.282 157 A HN 0.507 nan 8.150 nan 0.000 0.412 158 L N 2.062 123.272 121.223 -0.022 0.000 2.281 158 L HA 0.720 5.061 4.340 0.002 0.000 0.285 158 L C -0.372 176.482 176.870 -0.027 0.000 1.074 158 L CA -0.036 54.812 54.840 0.013 0.000 0.817 158 L CB 0.093 42.168 42.059 0.028 0.000 1.168 158 L HN 0.575 nan 8.230 nan 0.000 0.434 159 I N 1.838 122.412 120.570 0.006 0.000 2.957 159 I HA 0.900 5.072 4.170 0.002 0.000 0.310 159 I C -0.270 175.794 176.117 -0.088 0.000 1.063 159 I CA -0.599 60.692 61.300 -0.015 0.000 1.033 159 I CB 2.163 40.187 38.000 0.040 0.000 1.230 159 I HN 0.629 nan 8.210 nan 0.000 0.447 160 S N 1.441 117.022 115.700 -0.198 0.000 2.599 160 S HA 0.872 5.343 4.470 0.002 0.000 0.287 160 S C -1.407 173.119 174.600 -0.124 0.000 1.105 160 S CA -0.652 57.210 58.200 -0.563 0.000 0.899 160 S CB 1.508 64.071 63.200 -1.061 0.000 1.100 160 S HN 1.024 nan 8.310 nan 0.000 0.482 161 W N -1.516 119.581 121.300 -0.338 0.000 3.025 161 W HA 0.740 5.401 4.660 0.002 0.000 0.343 161 W C -3.558 172.826 176.519 -0.227 0.000 1.246 161 W CA -2.284 54.929 57.345 -0.219 0.000 1.178 161 W CB -0.504 28.870 29.460 -0.144 0.000 1.463 161 W HN 0.510 nan 8.180 nan 0.000 0.578 162 P HA -0.011 nan 4.420 nan 0.000 0.265 162 P C -0.212 176.876 177.300 -0.354 0.000 1.187 162 P CA 0.006 62.994 63.100 -0.186 0.000 0.766 162 P CB 0.425 32.074 31.700 -0.084 0.000 0.820 163 L N 3.286 124.212 121.223 -0.495 0.000 2.559 163 L HA -0.029 4.312 4.340 0.002 0.000 0.274 163 L C 0.686 177.181 176.870 -0.624 0.000 1.205 163 L CA 1.233 55.584 54.840 -0.816 0.000 0.907 163 L CB -0.798 40.908 42.059 -0.588 0.000 1.153 163 L HN 0.518 nan 8.230 nan 0.000 0.490 164 S N 1.564 116.759 115.700 -0.842 0.000 3.476 164 S HA -0.186 4.285 4.470 0.002 0.000 0.309 164 S C 0.508 175.127 174.600 0.032 0.000 1.222 164 S CA 1.111 59.181 58.200 -0.216 0.000 0.922 164 S CB -1.313 61.782 63.200 -0.176 0.000 1.023 164 S HN 0.820 nan 8.310 nan 0.000 0.591 165 S N 1.768 117.531 115.700 0.106 0.000 2.690 165 S HA 0.705 5.176 4.470 0.002 0.000 0.291 165 S C -2.347 172.441 174.600 0.313 0.000 1.138 165 S CA -1.136 57.174 58.200 0.183 0.000 1.013 165 S CB 1.549 64.849 63.200 0.167 0.000 1.053 165 S HN 0.232 nan 8.310 nan 0.000 0.539 166 P HA 0.345 nan 4.420 nan 0.000 0.282 166 P C -2.891 173.991 177.300 -0.696 0.000 1.259 166 P CA -2.448 60.551 63.100 -0.168 0.000 0.826 166 P CB -0.034 31.603 31.700 -0.105 0.000 1.064 167 P HA 0.055 nan 4.420 nan 0.000 0.263 167 P C 0.109 177.012 177.300 -0.663 0.000 1.601 167 P CA 0.482 62.716 63.100 -1.444 0.000 1.161 167 P CB -0.112 30.566 31.700 -1.704 0.000 1.730 168 T N 2.564 116.841 114.554 -0.461 0.000 4.042 168 T HA 0.051 4.402 4.350 0.002 0.000 0.252 168 T C 0.479 174.965 174.700 -0.357 0.000 0.951 168 T CA 0.125 62.035 62.100 -0.318 0.000 1.528 168 T CB -0.625 68.136 68.868 -0.178 0.000 2.404 168 T HN 0.224 nan 8.240 nan 0.000 0.398 169 Y N 1.450 121.706 120.300 -0.073 0.000 4.832 169 Y HA -0.325 4.226 4.550 0.002 0.000 0.207 169 Y C 1.417 177.286 175.900 -0.051 0.000 0.973 169 Y CA 1.598 59.665 58.100 -0.056 0.000 1.814 169 Y CB -2.025 36.405 38.460 -0.050 0.000 1.586 169 Y HN 0.679 nan 8.280 nan 0.000 0.541 170 N N -2.038 116.666 118.700 0.007 0.000 2.170 170 N HA 0.220 4.961 4.740 0.002 0.000 0.222 170 N C -0.361 175.157 175.510 0.012 0.000 1.218 170 N CA 0.196 53.257 53.050 0.018 0.000 0.889 170 N CB 0.558 39.059 38.487 0.023 0.000 1.083 170 N HN 0.042 nan 8.380 nan 0.000 0.520 171 S N 0.634 116.319 115.700 -0.025 0.000 2.578 171 S HA 0.333 4.804 4.470 0.002 0.000 0.283 171 S C -0.656 173.928 174.600 -0.027 0.000 1.195 171 S CA -0.755 57.442 58.200 -0.005 0.000 1.050 171 S CB 1.744 64.905 63.200 -0.065 0.000 1.012 171 S HN 0.273 nan 8.310 nan 0.000 0.511 172 R N 1.937 122.414 120.500 -0.038 0.000 2.439 172 R HA 0.446 4.787 4.340 0.002 0.000 0.310 172 R C -1.543 174.703 176.300 -0.090 0.000 0.955 172 R CA -0.461 55.597 56.100 -0.069 0.000 0.853 172 R CB 0.909 31.155 30.300 -0.089 0.000 1.171 172 R HN 0.480 nan 8.270 nan 0.000 0.449 173 V N 5.581 125.438 119.914 -0.095 0.000 2.439 173 V HA 0.031 4.152 4.120 0.002 0.000 0.271 173 V C 1.078 177.055 176.094 -0.194 0.000 1.040 173 V CA 0.034 62.259 62.300 -0.125 0.000 1.002 173 V CB 1.274 33.029 31.823 -0.114 0.000 1.000 173 V HN 0.823 nan 8.190 nan 0.000 0.477 174 E N 2.991 123.062 120.200 -0.215 0.000 2.112 174 E HA 0.014 4.365 4.350 0.002 0.000 0.190 174 E C 0.586 176.796 176.600 -0.650 0.000 0.979 174 E CA 1.110 57.324 56.400 -0.310 0.000 0.814 174 E CB 0.203 29.803 29.700 -0.167 0.000 0.762 174 E HN 0.940 nan 8.360 nan 0.000 0.460 175 c N -1.559 116.710 118.600 -0.552 0.000 3.034 175 c HA 0.499 5.070 4.570 0.002 0.000 0.336 175 c C -1.132 172.792 174.090 -0.275 0.000 1.304 175 c CA -1.367 54.563 56.329 -0.664 0.000 1.197 175 c CB 0.587 42.609 42.510 -0.813 0.000 1.373 175 c HN 0.024 nan 8.230 nan 0.000 0.459 176 I N 2.257 122.732 120.570 -0.158 0.000 2.412 176 I HA 0.850 5.022 4.170 0.002 0.000 0.296 176 I C 0.735 176.787 176.117 -0.108 0.000 0.987 176 I CA 1.095 62.344 61.300 -0.086 0.000 1.180 176 I CB 0.929 38.909 38.000 -0.033 0.000 1.340 176 I HN 1.555 nan 8.210 nan 0.000 0.455 177 G N 6.116 114.846 108.800 -0.116 0.000 2.350 177 G HA2 0.085 4.046 3.960 0.002 0.000 0.305 177 G HA3 0.085 4.046 3.960 0.002 0.000 0.305 177 G C -0.793 174.048 174.900 -0.098 0.000 1.479 177 G CA -0.679 44.273 45.100 -0.247 0.000 0.949 177 G HN 0.685 nan 8.290 nan 0.000 0.651 178 W N 0.170 121.481 121.300 0.018 0.000 2.991 178 W HA 0.632 5.293 4.660 0.002 0.000 0.391 178 W C 0.007 176.554 176.519 0.048 0.000 1.054 178 W CA 0.043 57.405 57.345 0.027 0.000 1.856 178 W CB 0.435 29.901 29.460 0.009 0.000 1.132 178 W HN 0.768 nan 8.180 nan 0.000 0.601 179 S N 1.524 117.351 115.700 0.211 0.000 2.541 179 S HA 0.640 5.112 4.470 0.002 0.000 0.271 179 S C -0.642 174.000 174.600 0.069 0.000 1.133 179 S CA -0.048 58.272 58.200 0.200 0.000 0.876 179 S CB 1.797 65.140 63.200 0.238 0.000 1.105 179 S HN 0.268 nan 8.310 nan 0.000 0.470 180 S N 1.607 117.351 115.700 0.073 0.000 2.615 180 S HA 0.823 5.294 4.470 0.002 0.000 0.268 180 S C -0.944 173.635 174.600 -0.035 0.000 1.146 180 S CA -0.450 57.779 58.200 0.048 0.000 0.818 180 S CB 1.449 64.725 63.200 0.127 0.000 1.111 180 S HN 1.008 nan 8.310 nan 0.000 0.465 181 T N -0.113 114.423 114.554 -0.030 0.000 2.886 181 T HA 0.730 5.081 4.350 0.002 0.000 0.330 181 T C -1.834 172.868 174.700 0.002 0.000 1.488 181 T CA -0.070 61.957 62.100 -0.122 0.000 1.054 181 T CB 1.504 70.256 68.868 -0.194 0.000 1.348 181 T HN 1.368 nan 8.240 nan 0.000 0.489 182 S N 0.804 116.513 115.700 0.017 0.000 2.535 182 S HA 0.782 5.253 4.470 0.002 0.000 0.272 182 S C -1.194 173.415 174.600 0.016 0.000 1.149 182 S CA -0.368 57.845 58.200 0.023 0.000 0.888 182 S CB 0.344 63.547 63.200 0.004 0.000 1.110 182 S HN 1.344 nan 8.310 nan 0.000 0.463 183 c N 2.636 121.272 118.600 0.059 0.000 3.285 183 c HA 0.724 5.295 4.570 0.002 0.000 0.325 183 c C -1.028 173.170 174.090 0.181 0.000 1.304 183 c CA -0.908 55.500 56.329 0.132 0.000 1.319 183 c CB 1.078 43.672 42.510 0.140 0.000 1.640 183 c HN 0.985 nan 8.230 nan 0.000 0.477 184 H N 1.336 120.525 119.070 0.198 0.000 2.472 184 H HA 0.411 4.968 4.556 0.002 0.000 0.338 184 H C -0.273 175.270 175.328 0.358 0.000 1.133 184 H CA 0.361 56.522 56.048 0.189 0.000 1.216 184 H CB 2.030 31.799 29.762 0.011 0.000 1.497 184 H HN 0.950 nan 8.280 nan 0.000 0.500 185 D N 2.023 122.564 120.400 0.234 0.000 2.363 185 D HA 0.140 4.781 4.640 0.002 0.000 0.214 185 D C 1.397 178.089 176.300 0.652 0.000 1.093 185 D CA 0.532 54.800 54.000 0.447 0.000 0.837 185 D CB 0.391 41.429 40.800 0.396 0.000 0.948 185 D HN 0.876 nan 8.370 nan 0.000 0.507 186 G N 0.905 110.198 108.800 0.821 0.000 2.345 186 G HA2 -0.351 3.610 3.960 0.002 0.000 0.218 186 G HA3 -0.351 3.610 3.960 0.002 0.000 0.218 186 G C 1.254 176.412 174.900 0.430 0.000 1.058 186 G CA 0.293 45.810 45.100 0.695 0.000 0.632 186 G HN 0.404 nan 8.290 nan 0.000 0.508 187 K N -0.325 120.263 120.400 0.313 0.000 2.099 187 K HA 0.366 4.688 4.320 0.002 0.000 0.203 187 K C 1.061 177.664 176.600 0.006 0.000 1.047 187 K CA 1.411 57.767 56.287 0.116 0.000 0.963 187 K CB 0.330 32.825 32.500 -0.010 0.000 0.759 187 K HN 0.400 nan 8.250 nan 0.000 0.451 188 T N -0.776 113.599 114.554 -0.299 0.000 2.693 188 T HA 0.274 4.625 4.350 0.002 0.000 0.304 188 T C -1.883 172.361 174.700 -0.760 0.000 1.471 188 T CA -0.837 60.942 62.100 -0.535 0.000 0.993 188 T CB 1.518 70.115 68.868 -0.451 0.000 1.554 188 T HN 0.103 nan 8.240 nan 0.000 0.496 189 R N 1.647 121.857 120.500 -0.484 0.000 2.474 189 R HA 0.724 5.065 4.340 0.002 0.000 0.295 189 R C -0.531 175.746 176.300 -0.038 0.000 0.980 189 R CA -0.649 55.325 56.100 -0.210 0.000 0.934 189 R CB 1.181 31.457 30.300 -0.040 0.000 1.101 189 R HN 0.704 nan 8.270 nan 0.000 0.469 190 M N 3.156 122.821 119.600 0.109 0.000 2.227 190 M HA 0.373 4.855 4.480 0.002 0.000 0.335 190 M C -1.427 174.924 176.300 0.086 0.000 1.053 190 M CA -0.164 55.238 55.300 0.170 0.000 0.973 190 M CB 1.812 34.518 32.600 0.176 0.000 1.623 190 M HN 0.631 nan 8.290 nan 0.000 0.434 191 S N 5.365 121.123 115.700 0.097 0.000 2.542 191 S HA 0.748 5.219 4.470 0.002 0.000 0.293 191 S C -0.918 173.725 174.600 0.071 0.000 1.089 191 S CA -0.715 57.519 58.200 0.057 0.000 0.961 191 S CB 1.736 64.943 63.200 0.012 0.000 1.062 191 S HN 0.714 nan 8.310 nan 0.000 0.483 192 I N 1.449 122.042 120.570 0.039 0.000 2.499 192 I HA 0.460 4.631 4.170 0.002 0.000 0.288 192 I C -1.101 175.042 176.117 0.044 0.000 1.048 192 I CA -0.438 60.899 61.300 0.062 0.000 1.062 192 I CB 1.766 39.787 38.000 0.034 0.000 1.238 192 I HN 0.516 nan 8.210 nan 0.000 0.426 193 c N 6.466 125.095 118.600 0.048 0.000 2.626 193 c HA 0.629 5.200 4.570 0.002 0.000 0.310 193 c C -0.133 173.896 174.090 -0.102 0.000 1.191 193 c CA -0.604 55.701 56.329 -0.040 0.000 1.517 193 c CB 1.755 44.215 42.510 -0.084 0.000 2.102 193 c HN 0.539 nan 8.230 nan 0.000 0.479 194 I N 3.159 123.573 120.570 -0.261 0.000 2.378 194 I HA 0.559 4.731 4.170 0.002 0.000 0.291 194 I C 0.329 175.847 176.117 -0.998 0.000 0.992 194 I CA 0.420 61.425 61.300 -0.492 0.000 1.154 194 I CB 1.540 39.271 38.000 -0.449 0.000 1.315 194 I HN 0.826 nan 8.210 nan 0.000 0.448 195 S N 4.110 119.348 115.700 -0.769 0.000 2.740 195 S HA 1.035 5.506 4.470 0.002 0.000 0.300 195 S C -0.384 174.063 174.600 -0.255 0.000 1.147 195 S CA -0.358 57.356 58.200 -0.810 0.000 0.871 195 S CB 2.439 65.413 63.200 -0.377 0.000 1.173 195 S HN 1.199 nan 8.310 nan 0.000 0.510 196 G N 0.198 109.089 108.800 0.151 0.000 2.339 196 G HA2 0.357 4.318 3.960 0.002 0.000 0.381 196 G HA3 0.357 4.318 3.960 0.002 0.000 0.381 196 G C -3.558 171.521 174.900 0.299 0.000 1.400 196 G CA -0.488 44.727 45.100 0.193 0.000 1.002 196 G HN 0.748 nan 8.290 nan 0.000 0.633 197 P HA 0.289 nan 4.420 nan 0.000 0.274 197 P C 0.586 177.936 177.300 0.083 0.000 1.256 197 P CA -0.479 62.671 63.100 0.083 0.000 0.795 197 P CB 0.731 32.450 31.700 0.031 0.000 1.038 198 N N 0.926 119.625 118.700 -0.002 0.000 2.137 198 N HA -0.177 4.564 4.740 0.002 0.000 0.190 198 N C 1.099 176.602 175.510 -0.011 0.000 1.017 198 N CA 1.427 54.458 53.050 -0.031 0.000 0.859 198 N CB -0.619 37.820 38.487 -0.080 0.000 1.002 198 N HN 0.553 nan 8.380 nan 0.000 0.428 199 N N -1.131 117.563 118.700 -0.010 0.000 2.235 199 N HA 0.063 4.804 4.740 0.002 0.000 0.209 199 N C -0.515 174.989 175.510 -0.010 0.000 1.122 199 N CA 0.082 53.122 53.050 -0.018 0.000 0.845 199 N CB 0.170 38.646 38.487 -0.019 0.000 1.004 199 N HN -0.079 nan 8.380 nan 0.000 0.499 200 N N -0.044 118.660 118.700 0.008 0.000 2.609 200 N HA 0.249 4.990 4.740 0.002 0.000 0.251 200 N C -1.585 173.934 175.510 0.015 0.000 1.526 200 N CA -0.132 52.920 53.050 0.003 0.000 0.931 200 N CB 0.837 39.327 38.487 0.006 0.000 1.460 200 N HN 0.364 nan 8.380 nan 0.000 0.526 201 A N 0.177 123.006 122.820 0.015 0.000 2.282 201 A HA 0.864 5.185 4.320 0.002 0.000 0.319 201 A C 0.068 177.613 177.584 -0.066 0.000 1.121 201 A CA -0.248 51.801 52.037 0.020 0.000 0.836 201 A CB 0.690 19.766 19.000 0.127 0.000 1.146 201 A HN 0.321 nan 8.150 nan 0.000 0.494 202 S N -0.590 115.045 115.700 -0.108 0.000 2.564 202 S HA 0.800 5.272 4.470 0.002 0.000 0.274 202 S C -0.482 174.028 174.600 -0.151 0.000 1.124 202 S CA -0.179 57.950 58.200 -0.119 0.000 0.869 202 S CB 1.563 64.718 63.200 -0.076 0.000 1.105 202 S HN 1.827 nan 8.310 nan 0.000 0.472 203 A N 0.905 123.642 122.820 -0.139 0.000 2.312 203 A HA 0.846 5.167 4.320 0.002 0.000 0.326 203 A C -0.345 177.209 177.584 -0.049 0.000 1.172 203 A CA -0.889 51.091 52.037 -0.095 0.000 0.821 203 A CB 1.069 20.008 19.000 -0.103 0.000 1.166 203 A HN 1.765 nan 8.150 nan 0.000 0.493 204 V N 3.327 123.251 119.914 0.018 0.000 2.638 204 V HA 0.688 4.810 4.120 0.002 0.000 0.306 204 V C -1.526 174.647 176.094 0.131 0.000 1.052 204 V CA -0.671 61.644 62.300 0.025 0.000 0.885 204 V CB 1.356 33.183 31.823 0.007 0.000 0.999 204 V HN 0.665 nan 8.190 nan 0.000 0.424 205 I N 7.320 127.903 120.570 0.021 0.000 2.312 205 I HA 0.485 4.656 4.170 0.002 0.000 0.290 205 I C -0.657 175.486 176.117 0.044 0.000 1.008 205 I CA -0.061 61.249 61.300 0.018 0.000 1.226 205 I CB 1.219 39.117 38.000 -0.169 0.000 1.371 205 I HN 0.638 nan 8.210 nan 0.000 0.468 206 W N 7.054 128.337 121.300 -0.029 0.000 2.390 206 W HA 0.464 5.125 4.660 0.002 0.000 0.312 206 W C -0.626 175.942 176.519 0.081 0.000 1.123 206 W CA -0.429 56.927 57.345 0.017 0.000 1.202 206 W CB 0.809 30.269 29.460 0.001 0.000 1.251 206 W HN 0.301 nan 8.180 nan 0.000 0.511 207 Y N 3.775 124.149 120.300 0.123 0.000 2.406 207 Y HA 0.269 4.820 4.550 0.002 0.000 0.340 207 Y C 0.352 176.302 175.900 0.083 0.000 0.975 207 Y CA -1.796 56.349 58.100 0.074 0.000 1.056 207 Y CB 1.192 39.674 38.460 0.037 0.000 1.210 207 Y HN 0.579 nan 8.280 nan 0.000 0.448 208 N N 4.445 122.894 118.700 -0.418 0.000 2.714 208 N HA -0.247 4.494 4.740 0.002 0.000 0.253 208 N C -0.045 175.446 175.510 -0.033 0.000 1.024 208 N CA 1.425 54.310 53.050 -0.274 0.000 0.726 208 N CB -0.537 37.752 38.487 -0.328 0.000 0.908 208 N HN 0.896 nan 8.380 nan 0.000 0.542 209 R N -2.644 117.900 120.500 0.074 0.000 3.946 209 R HA -0.269 4.072 4.340 0.002 0.000 0.329 209 R C -0.396 176.127 176.300 0.372 0.000 1.209 209 R CA 1.681 57.906 56.100 0.209 0.000 0.909 209 R CB -1.363 29.000 30.300 0.105 0.000 1.355 209 R HN 0.601 nan 8.270 nan 0.000 0.539 210 R N 0.324 120.976 120.500 0.253 0.000 2.750 210 R HA 0.381 4.722 4.340 0.002 0.000 0.281 210 R C -2.490 173.602 176.300 -0.346 0.000 0.972 210 R CA -2.083 54.014 56.100 -0.005 0.000 0.912 210 R CB 1.755 32.038 30.300 -0.029 0.000 1.187 210 R HN -0.165 nan 8.270 nan 0.000 0.464 211 P HA -0.006 nan 4.420 nan 0.000 0.267 211 P C -0.088 176.992 177.300 -0.367 0.000 1.209 211 P CA 0.139 62.707 63.100 -0.886 0.000 0.763 211 P CB 1.040 32.178 31.700 -0.936 0.000 0.816 212 V N 2.235 122.012 119.914 -0.229 0.000 3.137 212 V HA 0.141 4.262 4.120 0.002 0.000 0.236 212 V C 0.854 176.908 176.094 -0.068 0.000 1.260 212 V CA 1.175 63.419 62.300 -0.094 0.000 1.244 212 V CB 0.211 32.030 31.823 -0.006 0.000 1.016 212 V HN 0.485 nan 8.190 nan 0.000 0.477 213 T N 0.906 115.423 114.554 -0.061 0.000 2.900 213 T HA 0.729 5.081 4.350 0.002 0.000 0.295 213 T C -1.279 173.400 174.700 -0.035 0.000 1.044 213 T CA -0.392 61.702 62.100 -0.011 0.000 0.995 213 T CB 2.576 71.490 68.868 0.077 0.000 1.072 213 T HN 0.233 nan 8.240 nan 0.000 0.473 214 E N 1.096 121.283 120.200 -0.023 0.000 2.340 214 E HA 0.724 5.075 4.350 0.002 0.000 0.273 214 E C -1.056 175.521 176.600 -0.038 0.000 0.891 214 E CA -0.591 55.785 56.400 -0.040 0.000 0.757 214 E CB 2.042 31.715 29.700 -0.045 0.000 1.231 214 E HN 0.464 nan 8.360 nan 0.000 0.439 215 I N 1.382 121.908 120.570 -0.073 0.000 2.569 215 I HA 0.344 4.515 4.170 0.002 0.000 0.290 215 I C -0.534 175.544 176.117 -0.065 0.000 1.088 215 I CA -0.753 60.493 61.300 -0.090 0.000 1.047 215 I CB 1.867 39.717 38.000 -0.250 0.000 1.237 215 I HN 0.380 nan 8.210 nan 0.000 0.421 216 N N 2.596 121.291 118.700 -0.008 0.000 2.489 216 N HA 0.248 4.989 4.740 0.002 0.000 0.284 216 N C -0.344 175.182 175.510 0.026 0.000 1.158 216 N CA -0.249 52.796 53.050 -0.009 0.000 0.965 216 N CB 1.813 40.305 38.487 0.009 0.000 1.195 216 N HN 0.547 nan 8.380 nan 0.000 0.506 217 T N 1.140 115.656 114.554 -0.064 0.000 2.934 217 T HA 0.002 4.353 4.350 0.002 0.000 0.306 217 T C 0.978 175.680 174.700 0.003 0.000 1.042 217 T CA 0.247 62.241 62.100 -0.177 0.000 1.145 217 T CB 0.032 68.797 68.868 -0.172 0.000 0.982 217 T HN 0.636 nan 8.240 nan 0.000 0.544 218 W N 3.551 124.795 121.300 -0.093 0.000 2.735 218 W HA 0.530 5.191 4.660 0.002 0.000 0.264 218 W C 1.566 178.055 176.519 -0.049 0.000 1.233 218 W CA 0.152 57.447 57.345 -0.083 0.000 1.408 218 W CB -0.062 29.319 29.460 -0.132 0.000 1.038 218 W HN 0.656 nan 8.180 nan 0.000 0.603 219 A N 0.667 123.416 122.820 -0.118 0.000 2.431 219 A HA 0.387 4.708 4.320 0.002 0.000 0.239 219 A C 1.112 178.642 177.584 -0.089 0.000 1.230 219 A CA -0.328 51.680 52.037 -0.049 0.000 0.928 219 A CB -0.360 18.610 19.000 -0.049 0.000 1.006 219 A HN 0.222 nan 8.150 nan 0.000 0.520 220 R N -0.205 120.219 120.500 -0.127 0.000 3.525 220 R HA -0.160 4.181 4.340 0.002 0.000 0.276 220 R C -0.380 175.873 176.300 -0.079 0.000 1.116 220 R CA 1.095 57.142 56.100 -0.088 0.000 0.745 220 R CB -2.307 27.969 30.300 -0.041 0.000 1.185 220 R HN 0.665 nan 8.270 nan 0.000 0.454 221 N N 0.665 119.300 118.700 -0.107 0.000 2.664 221 N HA 0.149 4.891 4.740 0.002 0.000 0.268 221 N C -0.429 175.031 175.510 -0.082 0.000 1.222 221 N CA -0.473 52.529 53.050 -0.079 0.000 0.805 221 N CB 0.675 39.122 38.487 -0.066 0.000 1.399 221 N HN 0.215 nan 8.380 nan 0.000 0.547 222 I N 1.972 122.513 120.570 -0.049 0.000 4.803 222 I HA -0.316 3.855 4.170 0.002 0.000 0.126 222 I C -0.054 176.074 176.117 0.018 0.000 1.178 222 I CA 0.238 61.543 61.300 0.008 0.000 2.663 222 I CB -0.564 37.406 38.000 -0.050 0.000 1.913 222 I HN 0.501 nan 8.210 nan 0.000 0.326 223 L N 7.683 128.906 121.223 -0.000 0.000 2.500 223 L HA 0.306 4.647 4.340 0.002 0.000 0.272 223 L C 0.527 177.449 176.870 0.088 0.000 1.149 223 L CA 0.632 55.386 54.840 -0.142 0.000 0.897 223 L CB 0.226 42.109 42.059 -0.293 0.000 1.178 223 L HN 0.426 nan 8.230 nan 0.000 0.473 224 R N 2.720 123.285 120.500 0.109 0.000 2.867 224 R HA 0.845 5.186 4.340 0.002 0.000 0.268 224 R C -0.224 176.196 176.300 0.199 0.000 1.014 224 R CA -0.698 55.522 56.100 0.200 0.000 0.946 224 R CB 1.186 31.597 30.300 0.185 0.000 1.208 224 R HN 0.546 nan 8.270 nan 0.000 0.477 225 T N -1.679 112.942 114.554 0.112 0.000 2.573 225 T HA 0.184 4.535 4.350 0.002 0.000 0.259 225 T C 0.391 175.044 174.700 -0.078 0.000 0.886 225 T CA -0.442 61.620 62.100 -0.062 0.000 1.110 225 T CB 0.946 69.645 68.868 -0.282 0.000 1.421 225 T HN 0.576 nan 8.240 nan 0.000 0.523 226 Q N 0.127 119.827 119.800 -0.166 0.000 2.084 226 Q HA -0.041 4.300 4.340 0.002 0.000 0.202 226 Q C -0.132 175.789 176.000 -0.131 0.000 0.978 226 Q CA 1.342 57.053 55.803 -0.153 0.000 0.844 226 Q CB 0.000 28.617 28.738 -0.202 0.000 0.898 226 Q HN 0.630 nan 8.270 nan 0.000 0.426 227 E N -0.162 119.938 120.200 -0.166 0.000 2.868 227 E HA -0.163 4.189 4.350 0.002 0.000 0.278 227 E C -0.381 175.944 176.600 -0.460 0.000 1.009 227 E CA 1.200 57.496 56.400 -0.172 0.000 0.856 227 E CB -2.149 27.603 29.700 0.086 0.000 1.428 227 E HN 0.469 nan 8.360 nan 0.000 0.423 228 S N -1.533 113.770 115.700 -0.661 0.000 2.752 228 S HA 0.495 4.966 4.470 0.002 0.000 0.284 228 S C -0.300 173.890 174.600 -0.682 0.000 1.189 228 S CA -0.493 57.196 58.200 -0.851 0.000 0.835 228 S CB 2.218 65.329 63.200 -0.149 0.000 1.192 228 S HN 0.237 nan 8.310 nan 0.000 0.506 229 E N 0.012 120.034 120.200 -0.297 0.000 2.390 229 E HA 0.446 4.798 4.350 0.002 0.000 0.261 229 E C 0.455 177.017 176.600 -0.062 0.000 1.076 229 E CA -0.827 55.513 56.400 -0.099 0.000 0.905 229 E CB 0.383 30.125 29.700 0.071 0.000 0.984 229 E HN 0.851 nan 8.360 nan 0.000 0.427 230 c N 1.238 119.818 118.600 -0.033 0.000 2.478 230 c HA 0.815 5.386 4.570 0.002 0.000 0.379 230 c C 0.070 174.187 174.090 0.045 0.000 1.470 230 c CA -0.848 55.474 56.329 -0.012 0.000 2.066 230 c CB 0.125 42.627 42.510 -0.013 0.000 2.001 230 c HN 0.574 nan 8.230 nan 0.000 0.550 231 V N -0.322 119.623 119.914 0.051 0.000 2.841 231 V HA 0.543 4.665 4.120 0.002 0.000 0.310 231 V C -0.371 175.780 176.094 0.095 0.000 1.090 231 V CA -0.220 62.124 62.300 0.073 0.000 0.930 231 V CB 1.320 33.168 31.823 0.041 0.000 1.014 231 V HN 1.206 nan 8.190 nan 0.000 0.425 232 c N 3.086 121.761 118.600 0.124 0.000 2.529 232 c HA 0.719 5.290 4.570 0.002 0.000 0.329 232 c C -0.354 173.835 174.090 0.164 0.000 1.194 232 c CA -0.604 55.807 56.329 0.137 0.000 1.779 232 c CB 1.146 43.745 42.510 0.148 0.000 2.322 232 c HN 1.019 nan 8.230 nan 0.000 0.500 233 H N 2.338 121.426 119.070 0.031 0.000 2.840 233 H HA 0.214 4.771 4.556 0.002 0.000 0.340 233 H C 0.031 175.351 175.328 -0.013 0.000 1.004 233 H CA 0.002 56.068 56.048 0.030 0.000 1.288 233 H CB 0.790 30.574 29.762 0.036 0.000 1.607 233 H HN 0.889 nan 8.280 nan 0.000 0.522 234 N N 3.498 122.005 118.700 -0.322 0.000 2.707 234 N HA -0.245 4.496 4.740 0.002 0.000 0.253 234 N C 1.040 176.267 175.510 -0.471 0.000 0.998 234 N CA 2.261 55.155 53.050 -0.259 0.000 0.751 234 N CB -1.147 37.180 38.487 -0.266 0.000 0.920 234 N HN 1.137 nan 8.380 nan 0.000 0.539 235 G N -3.068 105.275 108.800 -0.762 0.000 2.308 235 G HA2 -0.255 3.706 3.960 0.002 0.000 0.221 235 G HA3 -0.255 3.706 3.960 0.002 0.000 0.221 235 G C -0.055 174.575 174.900 -0.451 0.000 1.032 235 G CA -0.005 44.342 45.100 -1.256 0.000 0.623 235 G HN 0.740 nan 8.290 nan 0.000 0.506 236 V N 1.775 121.580 119.914 -0.182 0.000 2.406 236 V HA 0.474 4.595 4.120 0.002 0.000 0.272 236 V C 0.419 176.569 176.094 0.094 0.000 1.043 236 V CA -0.248 62.058 62.300 0.011 0.000 0.915 236 V CB 1.191 33.059 31.823 0.074 0.000 0.988 236 V HN 0.522 nan 8.190 nan 0.000 0.466 237 c N 7.709 126.399 118.600 0.149 0.000 2.250 237 c HA 0.438 5.009 4.570 0.002 0.000 0.319 237 c C -2.325 171.890 174.090 0.208 0.000 1.124 237 c CA -1.626 54.805 56.329 0.170 0.000 1.527 237 c CB 0.223 42.831 42.510 0.164 0.000 2.001 237 c HN 0.627 nan 8.230 nan 0.000 0.435 238 P HA 0.362 nan 4.420 nan 0.000 0.276 238 P C -0.612 176.664 177.300 -0.041 0.000 1.230 238 P CA 0.115 63.166 63.100 -0.082 0.000 0.776 238 P CB 0.755 32.329 31.700 -0.209 0.000 0.888 239 V N 3.936 123.834 119.914 -0.027 0.000 2.789 239 V HA 0.350 4.471 4.120 0.002 0.000 0.311 239 V C 0.010 176.002 176.094 -0.170 0.000 1.073 239 V CA -0.799 61.443 62.300 -0.097 0.000 0.921 239 V CB 2.474 34.264 31.823 -0.054 0.000 1.009 239 V HN 0.213 nan 8.190 nan 0.000 0.426 240 V N 3.939 123.704 119.914 -0.248 0.000 2.532 240 V HA 0.623 4.744 4.120 0.002 0.000 0.295 240 V C -0.797 175.166 176.094 -0.218 0.000 1.041 240 V CA -0.404 61.808 62.300 -0.146 0.000 0.926 240 V CB 1.480 33.222 31.823 -0.135 0.000 0.992 240 V HN 0.681 nan 8.190 nan 0.000 0.457 241 F N 0.672 120.703 119.950 0.135 0.000 2.569 241 F HA 0.595 5.124 4.527 0.002 0.000 0.312 241 F C 0.281 176.195 175.800 0.190 0.000 1.109 241 F CA -0.421 57.689 58.000 0.184 0.000 0.919 241 F CB 2.507 41.729 39.000 0.371 0.000 1.211 241 F HN 0.356 nan 8.300 nan 0.000 0.446 242 T N 1.601 116.315 114.554 0.267 0.000 2.888 242 T HA 0.445 4.796 4.350 0.002 0.000 0.284 242 T C -1.679 173.021 174.700 0.000 0.000 1.017 242 T CA -0.607 61.583 62.100 0.150 0.000 1.022 242 T CB 1.665 70.552 68.868 0.033 0.000 1.013 242 T HN 0.452 nan 8.240 nan 0.000 0.465 243 D N 0.318 120.658 120.400 -0.099 0.000 2.936 243 D HA 0.621 5.262 4.640 0.002 0.000 0.238 243 D C 0.033 176.230 176.300 -0.172 0.000 1.248 243 D CA 0.352 54.137 54.000 -0.357 0.000 0.903 243 D CB 1.639 41.791 40.800 -1.081 0.000 1.544 243 D HN 0.918 nan 8.370 nan 0.000 0.543 244 G N 1.366 110.090 108.800 -0.127 0.000 2.316 244 G HA2 0.097 4.058 3.960 0.002 0.000 0.349 244 G HA3 0.097 4.058 3.960 0.002 0.000 0.349 244 G C -0.681 174.200 174.900 -0.031 0.000 1.274 244 G CA -0.259 44.801 45.100 -0.067 0.000 1.018 244 G HN 0.560 nan 8.290 nan 0.000 0.486 245 S N -0.073 115.610 115.700 -0.029 0.000 2.563 245 S HA 0.409 4.880 4.470 0.002 0.000 0.294 245 S C 1.588 176.229 174.600 0.068 0.000 1.279 245 S CA 1.069 59.255 58.200 -0.023 0.000 1.069 245 S CB 0.586 63.732 63.200 -0.089 0.000 0.828 245 S HN 2.118 nan 8.310 nan 0.000 0.497 246 A N 4.168 127.024 122.820 0.060 0.000 2.251 246 A HA 0.240 4.561 4.320 0.002 0.000 0.209 246 A C 1.492 179.054 177.584 -0.037 0.000 1.187 246 A CA 0.491 52.600 52.037 0.120 0.000 0.823 246 A CB -0.026 19.018 19.000 0.074 0.000 0.846 246 A HN 0.763 nan 8.150 nan 0.000 0.486 247 T N -1.066 113.415 114.554 -0.121 0.000 3.262 247 T HA 0.465 4.817 4.350 0.002 0.000 0.300 247 T C 0.352 174.769 174.700 -0.471 0.000 0.959 247 T CA 0.565 62.553 62.100 -0.186 0.000 0.936 247 T CB 0.373 69.195 68.868 -0.077 0.000 1.169 247 T HN 0.636 nan 8.240 nan 0.000 0.532 248 G N 1.488 109.857 108.800 -0.719 0.000 2.634 248 G HA2 0.580 4.541 3.960 0.002 0.000 0.309 248 G HA3 0.580 4.541 3.960 0.002 0.000 0.309 248 G C -3.207 171.042 174.900 -1.085 0.000 1.299 248 G CA -1.017 43.353 45.100 -1.217 0.000 0.798 248 G HN -0.163 nan 8.290 nan 0.000 0.490 249 P HA 0.401 nan 4.420 nan 0.000 0.265 249 P C -0.203 177.035 177.300 -0.104 0.000 1.187 249 P CA 0.597 63.530 63.100 -0.277 0.000 0.766 249 P CB 1.141 32.748 31.700 -0.155 0.000 0.820 250 A N 2.639 125.458 122.820 -0.003 0.000 2.486 250 A HA 0.563 4.884 4.320 0.002 0.000 0.289 250 A C -0.959 176.653 177.584 0.047 0.000 1.176 250 A CA -0.611 51.425 52.037 -0.000 0.000 0.757 250 A CB 1.204 20.176 19.000 -0.047 0.000 1.337 250 A HN 0.488 nan 8.150 nan 0.000 0.423 251 E N 0.799 121.057 120.200 0.096 0.000 2.102 251 E HA 0.440 4.791 4.350 0.002 0.000 0.263 251 E C -1.127 175.652 176.600 0.298 0.000 0.894 251 E CA -0.306 56.217 56.400 0.205 0.000 0.746 251 E CB 1.558 31.445 29.700 0.312 0.000 1.129 251 E HN 0.496 nan 8.360 nan 0.000 0.416 252 T N 3.327 118.000 114.554 0.199 0.000 2.829 252 T HA 0.476 4.828 4.350 0.002 0.000 0.282 252 T C -0.061 174.730 174.700 0.153 0.000 0.990 252 T CA -0.633 61.584 62.100 0.194 0.000 1.028 252 T CB 0.905 69.817 68.868 0.073 0.000 0.951 252 T HN 0.272 nan 8.240 nan 0.000 0.460 253 R N 1.638 122.238 120.500 0.166 0.000 2.744 253 R HA 0.592 4.934 4.340 0.002 0.000 0.279 253 R C -1.311 175.020 176.300 0.052 0.000 0.977 253 R CA -0.962 55.156 56.100 0.030 0.000 0.906 253 R CB 1.683 31.818 30.300 -0.275 0.000 1.197 253 R HN 0.386 nan 8.270 nan 0.000 0.463 254 I N 2.608 123.128 120.570 -0.084 0.000 2.330 254 I HA 0.234 4.405 4.170 0.002 0.000 0.289 254 I C -0.804 175.155 176.117 -0.263 0.000 1.001 254 I CA -0.335 60.840 61.300 -0.207 0.000 1.193 254 I CB 0.615 38.352 38.000 -0.439 0.000 1.345 254 I HN 0.399 nan 8.210 nan 0.000 0.461 255 Y N 5.889 126.072 120.300 -0.195 0.000 2.308 255 Y HA 0.400 4.951 4.550 0.002 0.000 0.329 255 Y C -0.625 174.953 175.900 -0.536 0.000 1.111 255 Y CA -0.037 57.889 58.100 -0.289 0.000 1.179 255 Y CB 0.888 39.162 38.460 -0.311 0.000 1.201 255 Y HN 0.370 nan 8.280 nan 0.000 0.483 256 Y N 3.833 124.020 120.300 -0.190 0.000 2.342 256 Y HA 0.417 4.968 4.550 0.002 0.000 0.338 256 Y C -0.898 174.887 175.900 -0.193 0.000 0.965 256 Y CA -0.853 57.182 58.100 -0.108 0.000 1.159 256 Y CB 0.488 38.908 38.460 -0.066 0.000 1.157 256 Y HN 0.390 nan 8.280 nan 0.000 0.486 257 F N 2.324 122.384 119.950 0.184 0.000 2.470 257 F HA 0.608 5.136 4.527 0.002 0.000 0.329 257 F C -0.058 175.753 175.800 0.019 0.000 1.072 257 F CA -1.162 56.901 58.000 0.106 0.000 0.989 257 F CB 1.856 40.901 39.000 0.074 0.000 1.193 257 F HN 0.186 nan 8.300 nan 0.000 0.481 258 K N 1.465 121.960 120.400 0.158 0.000 2.565 258 K HA 0.263 4.584 4.320 0.002 0.000 0.249 258 K C -0.832 175.703 176.600 -0.109 0.000 0.958 258 K CA -0.418 55.861 56.287 -0.014 0.000 0.806 258 K CB 0.998 33.477 32.500 -0.035 0.000 1.194 258 K HN 0.759 nan 8.250 nan 0.000 0.434 259 E N 2.382 122.380 120.200 -0.338 0.000 2.360 259 E HA -0.288 4.063 4.350 0.002 0.000 0.238 259 E C 0.542 176.640 176.600 -0.836 0.000 1.186 259 E CA 0.864 56.708 56.400 -0.926 0.000 0.719 259 E CB -1.357 28.139 29.700 -0.341 0.000 1.236 259 E HN 1.150 nan 8.360 nan 0.000 0.386 260 G N 0.007 108.503 108.800 -0.506 0.000 2.225 260 G HA2 -0.405 3.557 3.960 0.002 0.000 0.254 260 G HA3 -0.405 3.557 3.960 0.002 0.000 0.254 260 G C 0.277 175.216 174.900 0.065 0.000 0.988 260 G CA 0.744 45.740 45.100 -0.174 0.000 0.625 260 G HN 0.382 nan 8.290 nan 0.000 0.527 261 K N 0.505 120.974 120.400 0.115 0.000 2.123 261 K HA 0.706 5.027 4.320 0.002 0.000 0.259 261 K C 0.300 177.064 176.600 0.274 0.000 0.960 261 K CA -1.053 55.339 56.287 0.175 0.000 0.872 261 K CB 0.745 33.293 32.500 0.080 0.000 1.079 261 K HN 0.173 nan 8.250 nan 0.000 0.440 262 I N 5.098 125.801 120.570 0.222 0.000 2.474 262 I HA 0.010 4.181 4.170 0.002 0.000 0.287 262 I C 0.906 177.062 176.117 0.065 0.000 1.048 262 I CA -0.142 61.218 61.300 0.100 0.000 1.383 262 I CB 0.914 39.009 38.000 0.158 0.000 1.412 262 I HN 0.667 nan 8.210 nan 0.000 0.531 263 L N 5.133 126.374 121.223 0.029 0.000 2.425 263 L HA 0.291 4.632 4.340 0.002 0.000 0.215 263 L C 0.581 177.437 176.870 -0.023 0.000 1.065 263 L CA 0.408 55.256 54.840 0.013 0.000 0.842 263 L CB 0.175 42.243 42.059 0.015 0.000 1.033 263 L HN 0.568 nan 8.230 nan 0.000 0.474 264 K N -0.049 120.348 120.400 -0.005 0.000 2.675 264 K HA 0.208 4.529 4.320 0.002 0.000 0.280 264 K C -2.303 174.292 176.600 -0.007 0.000 0.993 264 K CA -0.736 55.512 56.287 -0.065 0.000 0.863 264 K CB 1.632 34.065 32.500 -0.112 0.000 1.438 264 K HN 0.074 nan 8.250 nan 0.000 0.389 265 W N 1.912 123.058 121.300 -0.257 0.000 3.083 265 W HA 0.649 5.310 4.660 0.002 0.000 0.333 265 W C -1.468 174.887 176.519 -0.273 0.000 1.217 265 W CA -0.700 56.361 57.345 -0.473 0.000 1.170 265 W CB 1.124 29.825 29.460 -1.265 0.000 1.437 265 W HN 0.592 nan 8.180 nan 0.000 0.557 266 E N 2.055 122.344 120.200 0.149 0.000 2.367 266 E HA 0.441 4.793 4.350 0.002 0.000 0.273 266 E C -2.613 174.145 176.600 0.264 0.000 0.903 266 E CA -1.996 54.478 56.400 0.124 0.000 0.764 266 E CB 3.360 33.174 29.700 0.190 0.000 1.252 266 E HN 0.014 nan 8.360 nan 0.000 0.446 267 P HA 0.122 nan 4.420 nan 0.000 0.278 267 P C -0.226 177.198 177.300 0.207 0.000 1.258 267 P CA -0.571 62.648 63.100 0.198 0.000 0.811 267 P CB 0.958 32.773 31.700 0.191 0.000 1.063 268 L N 0.632 121.952 121.223 0.161 0.000 2.485 268 L HA 0.268 4.609 4.340 0.002 0.000 0.275 268 L C 0.366 177.393 176.870 0.262 0.000 1.207 268 L CA 0.348 55.318 54.840 0.217 0.000 0.855 268 L CB 0.208 42.338 42.059 0.119 0.000 1.114 268 L HN 0.540 nan 8.230 nan 0.000 0.485 269 A N 2.897 125.938 122.820 0.367 0.000 2.435 269 A HA 0.888 5.209 4.320 0.002 0.000 0.296 269 A C 0.019 177.634 177.584 0.053 0.000 1.147 269 A CA 0.192 52.279 52.037 0.084 0.000 0.775 269 A CB 1.493 20.410 19.000 -0.139 0.000 1.340 269 A HN 1.158 nan 8.150 nan 0.000 0.427 270 G N -0.771 108.036 108.800 0.011 0.000 2.512 270 G HA2 0.111 4.072 3.960 0.002 0.000 0.210 270 G HA3 0.111 4.072 3.960 0.002 0.000 0.210 270 G C 0.573 175.500 174.900 0.045 0.000 1.295 270 G CA 0.758 45.866 45.100 0.013 0.000 0.934 270 G HN 2.119 nan 8.290 nan 0.000 0.554 271 T N -1.166 113.419 114.554 0.052 0.000 3.069 271 T HA 0.662 5.013 4.350 0.002 0.000 0.252 271 T C 1.060 175.830 174.700 0.116 0.000 1.053 271 T CA 1.497 63.654 62.100 0.095 0.000 0.964 271 T CB 0.313 69.254 68.868 0.121 0.000 1.005 271 T HN 2.091 nan 8.240 nan 0.000 0.532 272 A N 1.399 124.216 122.820 -0.005 0.000 2.401 272 A HA 0.468 4.789 4.320 0.002 0.000 0.259 272 A C 1.182 178.812 177.584 0.076 0.000 1.103 272 A CA -0.554 51.389 52.037 -0.156 0.000 0.789 272 A CB 0.500 19.340 19.000 -0.267 0.000 1.035 272 A HN 0.367 nan 8.150 nan 0.000 0.491 273 K N 0.034 120.563 120.400 0.215 0.000 2.262 273 K HA 0.038 4.359 4.320 0.002 0.000 0.200 273 K C 0.187 177.049 176.600 0.437 0.000 1.049 273 K CA 0.667 57.148 56.287 0.323 0.000 0.979 273 K CB 0.133 32.808 32.500 0.292 0.000 0.773 273 K HN 0.823 nan 8.250 nan 0.000 0.474 274 H N -0.260 118.962 119.070 0.253 0.000 3.086 274 H HA 0.244 4.801 4.556 0.002 0.000 0.353 274 H C -1.754 173.654 175.328 0.134 0.000 1.134 274 H CA -0.611 55.588 56.048 0.251 0.000 1.248 274 H CB 1.236 31.233 29.762 0.391 0.000 1.878 274 H HN -0.177 nan 8.280 nan 0.000 0.527 275 I N 3.064 123.483 120.570 -0.252 0.000 2.608 275 I HA 0.345 4.516 4.170 0.002 0.000 0.295 275 I C -0.417 175.630 176.117 -0.117 0.000 1.049 275 I CA -0.468 60.772 61.300 -0.100 0.000 1.063 275 I CB 1.986 39.940 38.000 -0.077 0.000 1.248 275 I HN 0.671 nan 8.210 nan 0.000 0.424 276 E N 3.141 123.339 120.200 -0.003 0.000 2.378 276 E HA 0.327 4.678 4.350 0.002 0.000 0.283 276 E C -1.249 175.352 176.600 0.002 0.000 0.979 276 E CA -0.398 56.023 56.400 0.034 0.000 0.795 276 E CB 1.280 31.065 29.700 0.141 0.000 1.221 276 E HN 0.526 nan 8.360 nan 0.000 0.428 277 E N 1.207 121.398 120.200 -0.016 0.000 2.183 277 E HA -0.241 4.111 4.350 0.002 0.000 0.196 277 E C -0.800 175.757 176.600 -0.072 0.000 1.364 277 E CA 0.585 56.950 56.400 -0.058 0.000 0.700 277 E CB -1.597 28.037 29.700 -0.110 0.000 1.106 277 E HN 0.405 nan 8.360 nan 0.000 0.347 278 c N 1.415 119.971 118.600 -0.074 0.000 2.632 278 c HA 0.209 4.780 4.570 0.002 0.000 0.415 278 c C 1.161 175.213 174.090 -0.063 0.000 1.332 278 c CA -0.445 55.843 56.329 -0.068 0.000 1.874 278 c CB 0.571 43.031 42.510 -0.084 0.000 2.596 278 c HN 0.382 nan 8.230 nan 0.000 0.590 279 S N 2.140 117.824 115.700 -0.026 0.000 2.422 279 S HA 0.423 4.894 4.470 0.002 0.000 0.298 279 S C -0.111 174.495 174.600 0.010 0.000 1.118 279 S CA -0.437 57.768 58.200 0.008 0.000 1.083 279 S CB 0.210 63.453 63.200 0.072 0.000 0.971 279 S HN 0.855 nan 8.310 nan 0.000 0.478 280 c N 3.311 121.912 118.600 0.003 0.000 2.595 280 c HA 0.913 5.485 4.570 0.002 0.000 0.338 280 c C -0.533 173.605 174.090 0.080 0.000 1.219 280 c CA -1.011 55.307 56.329 -0.018 0.000 1.811 280 c CB 0.292 42.764 42.510 -0.062 0.000 2.313 280 c HN 0.938 nan 8.230 nan 0.000 0.499 281 Y N -1.070 119.203 120.300 -0.046 0.000 2.655 281 Y HA 0.845 5.397 4.550 0.002 0.000 0.336 281 Y C -0.329 175.580 175.900 0.016 0.000 1.154 281 Y CA -0.986 57.113 58.100 -0.003 0.000 1.055 281 Y CB 1.068 39.553 38.460 0.040 0.000 1.295 281 Y HN 0.905 nan 8.280 nan 0.000 0.465 282 G N 0.650 109.547 108.800 0.161 0.000 2.620 282 G HA2 0.679 4.640 3.960 0.002 0.000 0.301 282 G HA3 0.679 4.640 3.960 0.002 0.000 0.301 282 G C -1.965 173.092 174.900 0.261 0.000 1.347 282 G CA -1.040 44.111 45.100 0.084 0.000 0.971 282 G HN 0.925 nan 8.290 nan 0.000 0.488 283 E N -0.424 119.929 120.200 0.255 0.000 2.388 283 E HA 0.525 4.876 4.350 0.002 0.000 0.280 283 E C -0.214 176.494 176.600 0.179 0.000 1.019 283 E CA -1.240 55.368 56.400 0.346 0.000 0.806 283 E CB 0.789 30.723 29.700 0.390 0.000 1.246 283 E HN 0.538 nan 8.360 nan 0.000 0.443 284 R N 1.555 122.139 120.500 0.139 0.000 2.828 284 R HA -0.099 4.242 4.340 0.002 0.000 0.233 284 R C 0.145 176.455 176.300 0.018 0.000 0.821 284 R CA 0.756 56.896 56.100 0.067 0.000 0.563 284 R CB -2.150 28.177 30.300 0.044 0.000 1.117 284 R HN 1.384 nan 8.270 nan 0.000 0.508 285 A N -0.395 122.416 122.820 -0.015 0.000 2.799 285 A HA -0.284 4.037 4.320 0.002 0.000 0.287 285 A C 0.342 177.794 177.584 -0.220 0.000 1.484 285 A CA 1.918 53.809 52.037 -0.245 0.000 0.813 285 A CB -0.922 17.933 19.000 -0.241 0.000 1.009 285 A HN 0.738 nan 8.150 nan 0.000 0.545 286 E N -1.121 119.016 120.200 -0.104 0.000 2.367 286 E HA 0.765 5.116 4.350 0.002 0.000 0.273 286 E C -1.021 175.529 176.600 -0.082 0.000 0.903 286 E CA -0.910 55.441 56.400 -0.082 0.000 0.764 286 E CB 1.408 31.079 29.700 -0.049 0.000 1.252 286 E HN 0.488 nan 8.360 nan 0.000 0.446 287 I N 2.139 122.650 120.570 -0.098 0.000 2.465 287 I HA 0.304 4.475 4.170 0.002 0.000 0.291 287 I C -0.778 175.205 176.117 -0.223 0.000 1.014 287 I CA -0.548 60.661 61.300 -0.151 0.000 1.093 287 I CB 2.348 40.301 38.000 -0.078 0.000 1.267 287 I HN 0.407 nan 8.210 nan 0.000 0.431 288 T N 4.660 118.957 114.554 -0.430 0.000 2.791 288 T HA 0.388 4.739 4.350 0.002 0.000 0.288 288 T C -0.614 173.860 174.700 -0.378 0.000 0.999 288 T CA -0.358 61.477 62.100 -0.442 0.000 0.952 288 T CB 0.653 69.110 68.868 -0.686 0.000 0.938 288 T HN 0.484 nan 8.240 nan 0.000 0.444 289 c N 2.931 121.414 118.600 -0.195 0.000 2.376 289 c HA 0.783 5.354 4.570 0.002 0.000 0.335 289 c C 0.653 174.697 174.090 -0.077 0.000 1.229 289 c CA -0.734 55.523 56.329 -0.120 0.000 1.867 289 c CB 1.013 43.460 42.510 -0.105 0.000 2.319 289 c HN 0.838 nan 8.230 nan 0.000 0.515 290 T N 2.049 116.580 114.554 -0.038 0.000 2.815 290 T HA 0.484 4.835 4.350 0.002 0.000 0.289 290 T C -0.075 174.610 174.700 -0.024 0.000 1.000 290 T CA -0.234 61.852 62.100 -0.025 0.000 0.958 290 T CB 0.464 69.330 68.868 -0.003 0.000 0.944 290 T HN 0.831 nan 8.240 nan 0.000 0.442 291 c N 1.951 120.530 118.600 -0.036 0.000 2.768 291 c HA 0.775 5.346 4.570 0.002 0.000 0.411 291 c C 0.300 174.388 174.090 -0.003 0.000 1.793 291 c CA -1.151 55.160 56.329 -0.030 0.000 1.747 291 c CB 0.873 43.356 42.510 -0.044 0.000 2.128 291 c HN 0.878 nan 8.230 nan 0.000 0.472 292 R N 1.232 121.747 120.500 0.024 0.000 2.476 292 R HA 0.267 4.608 4.340 0.002 0.000 0.305 292 R C -1.570 174.824 176.300 0.156 0.000 0.965 292 R CA -0.098 56.042 56.100 0.067 0.000 0.867 292 R CB 1.018 31.340 30.300 0.036 0.000 1.176 292 R HN 0.875 nan 8.270 nan 0.000 0.447 293 D N 3.868 124.386 120.400 0.196 0.000 2.374 293 D HA -0.016 4.625 4.640 0.002 0.000 0.240 293 D C 0.100 176.549 176.300 0.248 0.000 1.229 293 D CA 0.154 54.343 54.000 0.315 0.000 0.895 293 D CB 0.736 41.732 40.800 0.327 0.000 1.046 293 D HN 0.676 nan 8.370 nan 0.000 0.498 294 N N 3.494 122.336 118.700 0.238 0.000 2.396 294 N HA -0.130 4.611 4.740 0.002 0.000 0.180 294 N C 1.286 176.740 175.510 -0.093 0.000 1.028 294 N CA 0.272 53.325 53.050 0.006 0.000 0.893 294 N CB 0.066 38.580 38.487 0.044 0.000 0.967 294 N HN 0.533 nan 8.380 nan 0.000 0.440 295 W N 1.964 122.946 121.300 -0.529 0.000 2.381 295 W HA -0.122 4.539 4.660 0.002 0.000 0.321 295 W C 1.817 178.273 176.519 -0.106 0.000 1.196 295 W CA 2.000 59.154 57.345 -0.320 0.000 1.304 295 W CB -0.365 28.911 29.460 -0.307 0.000 1.166 295 W HN 0.222 nan 8.180 nan 0.000 0.473 296 Q N -1.405 118.324 119.800 -0.118 0.000 2.040 296 Q HA 0.293 4.635 4.340 0.002 0.000 0.212 296 Q C 0.530 176.459 176.000 -0.118 0.000 0.766 296 Q CA 0.329 56.006 55.803 -0.210 0.000 0.967 296 Q CB 0.209 28.637 28.738 -0.517 0.000 1.202 296 Q HN 0.120 nan 8.270 nan 0.000 0.446 297 G N 0.289 109.084 108.800 -0.008 0.000 2.389 297 G HA2 0.440 4.401 3.960 0.002 0.000 0.328 297 G HA3 0.440 4.401 3.960 0.002 0.000 0.328 297 G C -0.022 174.919 174.900 0.070 0.000 1.133 297 G CA -0.428 44.676 45.100 0.007 0.000 0.891 297 G HN 0.067 nan 8.290 nan 0.000 0.485 298 S N 0.304 116.057 115.700 0.088 0.000 2.524 298 S HA 0.054 4.525 4.470 0.002 0.000 0.215 298 S C 0.869 175.502 174.600 0.054 0.000 0.986 298 S CA -0.457 57.794 58.200 0.085 0.000 0.911 298 S CB -0.064 63.205 63.200 0.115 0.000 0.805 298 S HN 0.809 nan 8.310 nan 0.000 0.501 299 N N 2.037 120.775 118.700 0.062 0.000 2.493 299 N HA 0.245 4.987 4.740 0.002 0.000 0.275 299 N C -0.567 175.044 175.510 0.169 0.000 1.186 299 N CA -0.429 52.654 53.050 0.055 0.000 0.978 299 N CB 0.599 39.099 38.487 0.021 0.000 1.184 299 N HN 0.040 nan 8.380 nan 0.000 0.487 300 R N 0.112 120.703 120.500 0.152 0.000 2.474 300 R HA 0.441 4.782 4.340 0.002 0.000 0.295 300 R C -2.169 174.203 176.300 0.121 0.000 0.980 300 R CA -1.682 54.504 56.100 0.143 0.000 0.934 300 R CB 1.291 31.613 30.300 0.038 0.000 1.101 300 R HN 0.538 nan 8.270 nan 0.000 0.469 301 P HA 0.095 nan 4.420 nan 0.000 0.275 301 P C -0.771 176.434 177.300 -0.159 0.000 1.228 301 P CA -0.196 62.704 63.100 -0.333 0.000 0.786 301 P CB 1.045 32.464 31.700 -0.468 0.000 0.927 302 V N 4.198 124.023 119.914 -0.149 0.000 2.577 302 V HA 0.380 4.501 4.120 0.002 0.000 0.303 302 V C 0.290 176.342 176.094 -0.071 0.000 1.042 302 V CA -0.579 61.673 62.300 -0.080 0.000 0.872 302 V CB 1.832 33.630 31.823 -0.040 0.000 0.998 302 V HN 0.390 nan 8.190 nan 0.000 0.423 303 I N 4.824 125.358 120.570 -0.061 0.000 2.354 303 I HA 0.530 4.701 4.170 0.002 0.000 0.292 303 I C 0.190 176.290 176.117 -0.029 0.000 0.989 303 I CA -0.483 60.802 61.300 -0.025 0.000 1.188 303 I CB 1.377 39.344 38.000 -0.055 0.000 1.342 303 I HN 0.437 nan 8.210 nan 0.000 0.457 304 R N 6.657 127.161 120.500 0.007 0.000 2.338 304 R HA 0.686 5.027 4.340 0.002 0.000 0.317 304 R C -0.980 175.344 176.300 0.040 0.000 0.968 304 R CA -0.667 55.425 56.100 -0.014 0.000 0.849 304 R CB 1.856 32.147 30.300 -0.014 0.000 1.128 304 R HN 0.539 nan 8.270 nan 0.000 0.448 305 I N 1.471 122.053 120.570 0.020 0.000 2.474 305 I HA 0.185 4.356 4.170 0.002 0.000 0.294 305 I C -0.514 175.632 176.117 0.050 0.000 1.005 305 I CA -0.775 60.574 61.300 0.081 0.000 1.113 305 I CB 2.064 40.103 38.000 0.065 0.000 1.289 305 I HN 0.411 nan 8.210 nan 0.000 0.436 306 D N 7.984 128.427 120.400 0.072 0.000 2.392 306 D HA 0.275 4.916 4.640 0.002 0.000 0.228 306 D C -1.806 174.512 176.300 0.030 0.000 1.074 306 D CA -2.380 51.625 54.000 0.007 0.000 0.838 306 D CB 1.971 42.761 40.800 -0.017 0.000 1.067 306 D HN 0.206 nan 8.370 nan 0.000 0.511 307 P HA -0.064 nan 4.420 nan 0.000 0.231 307 P C 1.192 178.497 177.300 0.008 0.000 1.168 307 P CA 0.199 63.338 63.100 0.065 0.000 0.779 307 P CB 0.822 32.568 31.700 0.077 0.000 0.844 308 V N 1.066 120.964 119.914 -0.026 0.000 2.331 308 V HA -0.026 4.095 4.120 0.002 0.000 0.242 308 V C 2.806 178.858 176.094 -0.071 0.000 1.034 308 V CA 1.990 64.285 62.300 -0.008 0.000 1.027 308 V CB -1.595 30.236 31.823 0.013 0.000 0.667 308 V HN 0.053 nan 8.190 nan 0.000 0.457 309 A N -0.915 121.854 122.820 -0.086 0.000 2.119 309 A HA 0.044 4.366 4.320 0.002 0.000 0.217 309 A C 1.304 178.763 177.584 -0.208 0.000 1.153 309 A CA 0.605 52.572 52.037 -0.117 0.000 0.692 309 A CB -0.630 18.318 19.000 -0.088 0.000 0.799 309 A HN 0.562 nan 8.150 nan 0.000 0.458 310 M N 0.464 119.890 119.600 -0.290 0.000 2.573 310 M HA -0.163 4.318 4.480 0.002 0.000 0.184 310 M C -0.312 175.752 176.300 -0.394 0.000 0.953 310 M CA 0.880 55.762 55.300 -0.696 0.000 0.592 310 M CB -2.375 29.616 32.600 -1.016 0.000 1.151 310 M HN 0.549 nan 8.290 nan 0.000 0.850 311 T N -2.485 112.037 114.554 -0.054 0.000 2.778 311 T HA 0.930 5.281 4.350 0.002 0.000 0.293 311 T C -0.519 174.315 174.700 0.223 0.000 1.144 311 T CA -0.911 61.238 62.100 0.082 0.000 1.010 311 T CB 2.582 71.430 68.868 -0.033 0.000 1.325 311 T HN 0.578 nan 8.240 nan 0.000 0.515 312 H N -1.273 117.834 119.070 0.060 0.000 2.933 312 H HA 0.795 5.353 4.556 0.002 0.000 0.310 312 H C -1.552 173.783 175.328 0.011 0.000 1.351 312 H CA -0.955 55.117 56.048 0.040 0.000 1.137 312 H CB 1.201 30.992 29.762 0.049 0.000 1.853 312 H HN 0.915 nan 8.280 nan 0.000 0.539 313 T N -0.189 114.392 114.554 0.045 0.000 2.821 313 T HA 0.528 4.879 4.350 0.002 0.000 0.306 313 T C -0.675 174.080 174.700 0.092 0.000 1.313 313 T CA -0.639 61.448 62.100 -0.022 0.000 1.012 313 T CB 1.495 70.342 68.868 -0.036 0.000 1.298 313 T HN 0.939 nan 8.240 nan 0.000 0.502 314 S N 0.225 115.956 115.700 0.052 0.000 2.599 314 S HA 0.869 5.340 4.470 0.002 0.000 0.287 314 S C -1.092 173.498 174.600 -0.017 0.000 1.105 314 S CA -0.709 57.497 58.200 0.010 0.000 0.899 314 S CB 2.717 65.918 63.200 0.001 0.000 1.100 314 S HN 1.097 nan 8.310 nan 0.000 0.482 315 Q N -0.126 119.638 119.800 -0.060 0.000 2.782 315 Q HA 0.463 4.804 4.340 0.002 0.000 0.308 315 Q C -2.110 173.841 176.000 -0.082 0.000 0.883 315 Q CA -0.738 55.066 55.803 0.001 0.000 0.755 315 Q CB 1.383 30.140 28.738 0.033 0.000 1.454 315 Q HN 0.797 nan 8.270 nan 0.000 0.452 316 Y N -0.127 120.185 120.300 0.021 0.000 2.567 316 Y HA 0.506 5.058 4.550 0.002 0.000 0.333 316 Y C 0.056 175.960 175.900 0.006 0.000 1.106 316 Y CA -0.757 57.353 58.100 0.017 0.000 1.157 316 Y CB 1.383 39.855 38.460 0.019 0.000 1.277 316 Y HN 0.456 nan 8.280 nan 0.000 0.490 317 I N 1.982 122.655 120.570 0.171 0.000 2.517 317 I HA -0.121 4.050 4.170 0.002 0.000 0.285 317 I C 0.640 176.798 176.117 0.067 0.000 1.106 317 I CA 0.032 61.381 61.300 0.081 0.000 1.402 317 I CB 0.375 38.398 38.000 0.038 0.000 1.399 317 I HN 0.847 nan 8.210 nan 0.000 0.535 318 c N 3.381 122.007 118.600 0.044 0.000 2.401 318 c HA -0.159 4.412 4.570 0.002 0.000 0.276 318 c C 1.926 176.002 174.090 -0.023 0.000 1.233 318 c CA 0.559 56.897 56.329 0.015 0.000 1.753 318 c CB -0.879 41.638 42.510 0.012 0.000 2.029 318 c HN 0.875 nan 8.230 nan 0.000 0.478 319 S N 1.581 117.261 115.700 -0.034 0.000 2.558 319 S HA 0.008 4.479 4.470 0.002 0.000 0.291 319 S C -0.754 173.781 174.600 -0.108 0.000 1.306 319 S CA -0.615 57.547 58.200 -0.063 0.000 1.056 319 S CB 0.721 63.883 63.200 -0.062 0.000 0.836 319 S HN 0.400 nan 8.310 nan 0.000 0.504 320 P HA 0.025 nan 4.420 nan 0.000 0.237 320 P C -0.012 177.171 177.300 -0.194 0.000 1.178 320 P CA 0.267 63.246 63.100 -0.201 0.000 0.766 320 P CB -0.071 31.532 31.700 -0.162 0.000 0.876 321 V N 2.630 122.460 119.914 -0.141 0.000 2.381 321 V HA 0.021 4.142 4.120 0.002 0.000 0.257 321 V C 0.940 176.953 176.094 -0.135 0.000 1.057 321 V CA 0.012 62.235 62.300 -0.127 0.000 1.013 321 V CB -0.532 31.227 31.823 -0.107 0.000 1.069 321 V HN 0.000 nan 8.190 nan 0.000 0.484 322 L N 5.290 126.424 121.223 -0.148 0.000 2.331 322 L HA 0.337 4.678 4.340 0.002 0.000 0.278 322 L C 1.204 178.017 176.870 -0.095 0.000 1.106 322 L CA -0.004 54.759 54.840 -0.129 0.000 0.824 322 L CB 1.113 43.086 42.059 -0.144 0.000 1.142 322 L HN 0.749 nan 8.230 nan 0.000 0.443 323 T N -3.655 110.853 114.554 -0.077 0.000 3.091 323 T HA 0.142 4.494 4.350 0.002 0.000 0.277 323 T C 0.293 174.967 174.700 -0.042 0.000 0.996 323 T CA -0.544 61.505 62.100 -0.085 0.000 0.897 323 T CB 0.173 68.966 68.868 -0.126 0.000 1.109 323 T HN 0.397 nan 8.240 nan 0.000 0.534 324 D N 2.245 122.642 120.400 -0.005 0.000 2.440 324 D HA 0.313 4.954 4.640 0.002 0.000 0.269 324 D C -0.284 176.035 176.300 0.033 0.000 1.249 324 D CA -0.253 53.762 54.000 0.025 0.000 1.055 324 D CB 0.750 41.580 40.800 0.049 0.000 1.104 324 D HN 0.293 nan 8.370 nan 0.000 0.561 325 N N 0.053 118.787 118.700 0.057 0.000 2.554 325 N HA 0.204 4.946 4.740 0.002 0.000 0.271 325 N C -3.078 172.478 175.510 0.077 0.000 1.081 325 N CA -1.079 52.010 53.050 0.066 0.000 0.994 325 N CB 2.070 40.608 38.487 0.085 0.000 1.641 325 N HN -0.013 nan 8.380 nan 0.000 0.511 326 P HA 0.307 nan 4.420 nan 0.000 0.273 326 P C -0.895 176.433 177.300 0.048 0.000 1.250 326 P CA -0.006 63.128 63.100 0.056 0.000 0.793 326 P CB 0.582 32.313 31.700 0.052 0.000 1.011 327 R N -0.944 119.580 120.500 0.041 0.000 2.664 327 R HA 0.558 4.899 4.340 0.002 0.000 0.266 327 R C -3.128 173.199 176.300 0.045 0.000 1.046 327 R CA -1.885 54.242 56.100 0.044 0.000 0.885 327 R CB 0.585 30.901 30.300 0.026 0.000 1.254 327 R HN 0.187 nan 8.270 nan 0.000 0.465 328 P HA 0.105 nan 4.420 nan 0.000 0.275 328 P C -0.848 176.478 177.300 0.043 0.000 1.266 328 P CA -0.533 62.609 63.100 0.070 0.000 0.793 328 P CB 0.372 32.146 31.700 0.123 0.000 1.074 329 N N 0.356 119.076 118.700 0.034 0.000 2.329 329 N HA -0.010 4.731 4.740 0.002 0.000 0.237 329 N C -0.096 175.400 175.510 -0.025 0.000 1.258 329 N CA 0.593 53.646 53.050 0.005 0.000 0.866 329 N CB -0.440 38.052 38.487 0.008 0.000 1.102 329 N HN 0.312 nan 8.380 nan 0.000 0.440 330 D N 1.728 122.091 120.400 -0.061 0.000 2.390 330 D HA 0.129 4.770 4.640 0.002 0.000 0.249 330 D C -1.572 174.663 176.300 -0.108 0.000 1.144 330 D CA -0.553 53.375 54.000 -0.119 0.000 0.880 330 D CB 0.399 41.133 40.800 -0.109 0.000 1.182 330 D HN 0.370 nan 8.370 nan 0.000 0.451 331 P HA 0.176 nan 4.420 nan 0.000 0.312 331 P C 0.401 177.657 177.300 -0.073 0.000 1.308 331 P CA -0.333 62.716 63.100 -0.085 0.000 0.743 331 P CB 0.784 32.436 31.700 -0.081 0.000 1.364 332 T N -1.591 112.940 114.554 -0.039 0.000 3.040 332 T HA 0.170 4.521 4.350 0.002 0.000 0.252 332 T C 0.840 175.514 174.700 -0.043 0.000 1.064 332 T CA 0.430 62.508 62.100 -0.037 0.000 1.110 332 T CB -0.047 68.810 68.868 -0.019 0.000 0.921 332 T HN 0.131 nan 8.240 nan 0.000 0.480 336 K N -0.775 119.621 120.400 -0.007 0.000 2.443 336 K HA 0.486 4.807 4.320 0.002 0.000 0.252 336 K C -0.093 176.509 176.600 0.004 0.000 0.933 336 K CA -0.800 55.488 56.287 0.001 0.000 0.792 336 K CB 2.108 34.601 32.500 -0.011 0.000 1.185 336 K HN 0.441 nan 8.250 nan 0.000 0.425 337 c N 1.587 120.204 118.600 0.028 0.000 2.551 337 c HA 0.067 4.638 4.570 0.002 0.000 0.277 337 c C 0.864 175.033 174.090 0.132 0.000 1.349 337 c CA 0.090 56.463 56.329 0.074 0.000 1.750 337 c CB -0.764 41.777 42.510 0.053 0.000 2.058 337 c HN 0.867 nan 8.230 nan 0.000 0.518 338 N N -0.098 118.659 118.700 0.095 0.000 2.307 338 N HA 0.172 4.913 4.740 0.002 0.000 0.248 338 N C -1.330 174.239 175.510 0.099 0.000 1.322 338 N CA 0.056 53.204 53.050 0.162 0.000 0.861 338 N CB 0.588 39.134 38.487 0.099 0.000 1.303 338 N HN 0.359 nan 8.380 nan 0.000 0.498 339 D N 0.304 120.636 120.400 -0.113 0.000 2.661 339 D HA 0.247 4.888 4.640 0.002 0.000 0.228 339 D C -2.780 173.114 176.300 -0.677 0.000 1.183 339 D CA -1.334 52.510 54.000 -0.260 0.000 0.844 339 D CB 2.957 43.665 40.800 -0.153 0.000 1.555 339 D HN -0.139 nan 8.370 nan 0.000 0.453 340 P HA 0.000 nan 4.420 nan 0.000 0.269 340 P C -0.756 176.357 177.300 -0.311 0.000 1.209 340 P CA -0.067 62.667 63.100 -0.610 0.000 0.776 340 P CB 0.460 31.946 31.700 -0.357 0.000 0.876 341 Y N 5.570 125.683 120.300 -0.310 0.000 2.365 341 Y HA 0.269 4.820 4.550 0.002 0.000 0.340 341 Y C -1.823 173.986 175.900 -0.151 0.000 1.016 341 Y CA -2.138 55.846 58.100 -0.193 0.000 1.196 341 Y CB 0.625 39.001 38.460 -0.140 0.000 1.167 341 Y HN 0.322 nan 8.280 nan 0.000 0.509 342 P HA 0.393 nan 4.420 nan 0.000 0.276 342 P C 0.101 177.246 177.300 -0.258 0.000 1.261 342 P CA 0.735 63.635 63.100 -0.333 0.000 0.800 342 P CB 2.057 33.555 31.700 -0.337 0.000 1.066 343 G N 0.117 108.836 108.800 -0.135 0.000 3.898 343 G HA2 -0.134 3.827 3.960 0.002 0.000 0.196 343 G HA3 -0.134 3.827 3.960 0.002 0.000 0.196 343 G C -0.078 174.809 174.900 -0.022 0.000 1.322 343 G CA -0.243 44.821 45.100 -0.061 0.000 0.942 343 G HN 0.780 nan 8.290 nan 0.000 0.400 344 N N 0.809 119.506 118.700 -0.006 0.000 2.269 344 N HA 0.585 5.326 4.740 0.002 0.000 0.304 344 N C -1.539 173.970 175.510 -0.002 0.000 1.072 344 N CA -0.401 52.653 53.050 0.007 0.000 0.802 344 N CB 1.511 40.015 38.487 0.028 0.000 1.348 344 N HN 0.347 nan 8.380 nan 0.000 0.484 345 N N 0.813 119.519 118.700 0.011 0.000 2.272 345 N HA 0.332 5.073 4.740 0.002 0.000 0.305 345 N C -1.209 174.332 175.510 0.052 0.000 1.103 345 N CA -0.603 52.464 53.050 0.029 0.000 0.791 345 N CB 1.216 39.726 38.487 0.039 0.000 1.356 345 N HN 0.650 nan 8.380 nan 0.000 0.486 346 N N 0.398 119.142 118.700 0.074 0.000 2.746 346 N HA -0.233 4.508 4.740 0.002 0.000 0.250 346 N C -1.540 173.999 175.510 0.048 0.000 1.055 346 N CA 0.367 53.454 53.050 0.062 0.000 0.699 346 N CB -0.844 37.679 38.487 0.061 0.000 0.919 346 N HN 0.582 nan 8.380 nan 0.000 0.548 347 N N -0.957 117.774 118.700 0.053 0.000 3.521 347 N HA 0.716 5.457 4.740 0.002 0.000 0.228 347 N C -0.649 174.906 175.510 0.075 0.000 1.328 347 N CA 0.356 53.443 53.050 0.062 0.000 0.907 347 N CB 1.344 39.865 38.487 0.056 0.000 1.487 347 N HN 0.273 nan 8.380 nan 0.000 0.503 348 G N -0.584 108.272 108.800 0.093 0.000 2.364 348 G HA2 0.545 4.506 3.960 0.002 0.000 0.286 348 G HA3 0.545 4.506 3.960 0.002 0.000 0.286 348 G C -1.986 172.987 174.900 0.121 0.000 1.241 348 G CA 0.232 45.389 45.100 0.095 0.000 0.887 348 G HN 0.967 nan 8.290 nan 0.000 0.484 349 V N -0.264 119.703 119.914 0.089 0.000 3.147 349 V HA 0.677 4.798 4.120 0.002 0.000 0.299 349 V C -0.772 175.272 176.094 -0.082 0.000 1.302 349 V CA -0.857 61.491 62.300 0.081 0.000 1.015 349 V CB 2.055 33.984 31.823 0.177 0.000 1.086 349 V HN 1.015 nan 8.190 nan 0.000 0.437 350 K N 2.799 122.963 120.400 -0.393 0.000 2.368 350 K HA 0.628 4.950 4.320 0.002 0.000 0.282 350 K C 0.036 176.575 176.600 -0.102 0.000 1.035 350 K CA 0.810 56.866 56.287 -0.386 0.000 0.973 350 K CB 0.839 32.812 32.500 -0.878 0.000 0.957 350 K HN 1.003 nan 8.250 nan 0.000 0.474 351 G N 2.489 111.284 108.800 -0.008 0.000 2.870 351 G HA2 0.691 4.652 3.960 0.002 0.000 0.299 351 G HA3 0.691 4.652 3.960 0.002 0.000 0.299 351 G C -1.548 173.448 174.900 0.160 0.000 1.324 351 G CA -0.806 44.352 45.100 0.096 0.000 0.808 351 G HN 0.655 nan 8.290 nan 0.000 0.535 352 F N -1.336 118.577 119.950 -0.062 0.000 2.817 352 F HA 0.845 5.373 4.527 0.002 0.000 0.317 352 F C -0.652 175.101 175.800 -0.078 0.000 1.168 352 F CA -0.934 57.014 58.000 -0.087 0.000 0.911 352 F CB 1.526 40.454 39.000 -0.120 0.000 1.337 352 F HN 1.062 nan 8.300 nan 0.000 0.464 353 S N -0.369 115.176 115.700 -0.259 0.000 2.537 353 S HA 0.609 5.081 4.470 0.002 0.000 0.271 353 S C -2.219 172.354 174.600 -0.045 0.000 1.148 353 S CA -0.773 57.263 58.200 -0.274 0.000 0.868 353 S CB 1.307 64.413 63.200 -0.156 0.000 1.115 353 S HN 0.737 nan 8.310 nan 0.000 0.461 354 Y N 1.564 121.943 120.300 0.131 0.000 2.518 354 Y HA 0.435 4.986 4.550 0.002 0.000 0.344 354 Y C -0.063 175.931 175.900 0.157 0.000 0.982 354 Y CA -0.669 57.451 58.100 0.033 0.000 1.234 354 Y CB 0.857 39.295 38.460 -0.037 0.000 1.114 354 Y HN 0.531 nan 8.280 nan 0.000 0.515 355 L N 4.434 125.869 121.223 0.354 0.000 2.356 355 L HA 0.215 4.556 4.340 0.002 0.000 0.282 355 L C -0.286 176.740 176.870 0.260 0.000 1.132 355 L CA 0.107 55.107 54.840 0.266 0.000 0.923 355 L CB 0.151 42.335 42.059 0.208 0.000 1.278 355 L HN 0.574 nan 8.230 nan 0.000 0.436 356 D N 2.457 122.984 120.400 0.212 0.000 2.613 356 D HA 0.391 5.032 4.640 0.002 0.000 0.312 356 D C 0.860 177.229 176.300 0.115 0.000 1.202 356 D CA 0.543 54.647 54.000 0.174 0.000 0.825 356 D CB 0.716 41.629 40.800 0.187 0.000 1.113 356 D HN 0.547 nan 8.370 nan 0.000 0.502 357 G N 0.362 109.215 108.800 0.088 0.000 2.634 357 G HA2 -0.405 3.556 3.960 0.002 0.000 0.318 357 G HA3 -0.405 3.556 3.960 0.002 0.000 0.318 357 G C 1.243 176.169 174.900 0.043 0.000 1.207 357 G CA 0.449 45.583 45.100 0.057 0.000 0.987 357 G HN 0.521 nan 8.290 nan 0.000 0.547 358 V N 1.737 121.671 119.914 0.035 0.000 2.719 358 V HA 0.038 4.159 4.120 0.002 0.000 0.252 358 V C 1.796 177.901 176.094 0.019 0.000 1.065 358 V CA 2.009 64.318 62.300 0.015 0.000 1.086 358 V CB -0.326 31.506 31.823 0.015 0.000 0.700 358 V HN 0.642 nan 8.190 nan 0.000 0.467 359 N N 0.997 119.736 118.700 0.066 0.000 3.111 359 N HA 0.006 4.747 4.740 0.002 0.000 0.302 359 N C -0.286 175.349 175.510 0.208 0.000 1.317 359 N CA 0.212 53.340 53.050 0.130 0.000 1.151 359 N CB -0.333 38.225 38.487 0.118 0.000 1.456 359 N HN 0.292 nan 8.380 nan 0.000 0.547 360 T N 0.374 115.001 114.554 0.121 0.000 2.779 360 T HA 0.364 4.715 4.350 0.002 0.000 0.280 360 T C -0.979 173.803 174.700 0.137 0.000 0.987 360 T CA -0.310 61.896 62.100 0.176 0.000 0.966 360 T CB 0.632 69.553 68.868 0.089 0.000 0.933 360 T HN 0.183 nan 8.240 nan 0.000 0.442 361 W N 3.147 124.526 121.300 0.131 0.000 2.739 361 W HA 0.654 5.315 4.660 0.002 0.000 0.331 361 W C -0.998 175.517 176.519 -0.008 0.000 1.049 361 W CA -0.835 56.581 57.345 0.120 0.000 1.234 361 W CB 1.211 30.852 29.460 0.301 0.000 1.404 361 W HN 0.345 nan 8.180 nan 0.000 0.477 362 L N 3.387 124.663 121.223 0.089 0.000 2.322 362 L HA 0.817 5.158 4.340 0.002 0.000 0.281 362 L C 0.657 177.356 176.870 -0.285 0.000 1.014 362 L CA -0.983 53.761 54.840 -0.159 0.000 0.815 362 L CB 1.279 43.250 42.059 -0.146 0.000 1.247 362 L HN 0.552 nan 8.230 nan 0.000 0.421 363 G N 2.291 110.736 108.800 -0.593 0.000 2.389 363 G HA2 0.804 4.765 3.960 0.002 0.000 0.317 363 G HA3 0.804 4.765 3.960 0.002 0.000 0.317 363 G C -0.765 173.800 174.900 -0.559 0.000 1.137 363 G CA -0.467 44.259 45.100 -0.624 0.000 0.870 363 G HN 0.779 nan 8.290 nan 0.000 0.496 364 R N -0.881 119.153 120.500 -0.777 0.000 2.712 364 R HA 0.599 4.940 4.340 0.002 0.000 0.272 364 R C -0.308 175.631 176.300 -0.602 0.000 1.032 364 R CA -0.917 54.871 56.100 -0.521 0.000 0.874 364 R CB 0.247 30.378 30.300 -0.282 0.000 1.256 364 R HN 0.603 nan 8.270 nan 0.000 0.468 365 T N -0.868 113.567 114.554 -0.197 0.000 2.926 365 T HA 0.258 4.610 4.350 0.002 0.000 0.307 365 T C 1.240 175.894 174.700 -0.076 0.000 1.059 365 T CA -0.592 61.487 62.100 -0.035 0.000 1.122 365 T CB 0.558 69.486 68.868 0.099 0.000 0.972 365 T HN 0.545 nan 8.240 nan 0.000 0.545 366 I N 0.935 121.485 120.570 -0.033 0.000 2.235 366 I HA -0.039 4.132 4.170 0.002 0.000 0.241 366 I C 1.986 178.096 176.117 -0.010 0.000 1.085 366 I CA 0.525 61.806 61.300 -0.031 0.000 1.378 366 I CB -0.279 37.712 38.000 -0.014 0.000 1.076 366 I HN 0.712 nan 8.210 nan 0.000 0.415 367 S N 1.285 116.992 115.700 0.013 0.000 2.546 367 S HA -0.010 4.462 4.470 0.002 0.000 0.290 367 S C 1.193 175.811 174.600 0.029 0.000 1.262 367 S CA -0.152 58.062 58.200 0.023 0.000 1.083 367 S CB 0.233 63.462 63.200 0.049 0.000 0.859 367 S HN 0.181 nan 8.310 nan 0.000 0.495 368 R N 3.548 124.060 120.500 0.019 0.000 2.316 368 R HA 0.047 4.389 4.340 0.002 0.000 0.202 368 R C 1.633 177.957 176.300 0.039 0.000 1.029 368 R CA 1.043 57.156 56.100 0.022 0.000 1.018 368 R CB -0.083 30.225 30.300 0.014 0.000 0.888 368 R HN 0.661 nan 8.270 nan 0.000 0.471 369 A N -0.823 122.027 122.820 0.051 0.000 2.226 369 A HA 0.221 4.542 4.320 0.002 0.000 0.207 369 A C 0.598 178.233 177.584 0.085 0.000 1.293 369 A CA -0.053 52.020 52.037 0.060 0.000 0.968 369 A CB 0.825 19.856 19.000 0.051 0.000 1.044 369 A HN 0.096 nan 8.150 nan 0.000 0.493 370 S N -0.738 115.030 115.700 0.112 0.000 2.632 370 S HA 0.529 5.000 4.470 0.002 0.000 0.289 370 S C -0.850 173.867 174.600 0.195 0.000 1.115 370 S CA -0.712 57.589 58.200 0.169 0.000 0.889 370 S CB 1.055 64.395 63.200 0.234 0.000 1.116 370 S HN 0.352 nan 8.310 nan 0.000 0.486 371 R N 2.309 122.955 120.500 0.244 0.000 3.266 371 R HA 0.304 4.645 4.340 0.002 0.000 0.224 371 R C -0.495 176.027 176.300 0.371 0.000 1.525 371 R CA -0.177 56.081 56.100 0.265 0.000 1.364 371 R CB 0.011 30.454 30.300 0.238 0.000 1.276 371 R HN 0.499 nan 8.270 nan 0.000 0.660 372 S N -0.025 115.831 115.700 0.261 0.000 2.540 372 S HA 0.781 5.252 4.470 0.002 0.000 0.275 372 S C 0.065 174.723 174.600 0.097 0.000 1.123 372 S CA -0.269 58.031 58.200 0.167 0.000 0.907 372 S CB 2.255 65.445 63.200 -0.016 0.000 1.081 372 S HN 0.717 nan 8.310 nan 0.000 0.476 373 G N 0.827 109.677 108.800 0.084 0.000 2.787 373 G HA2 0.104 4.066 3.960 0.002 0.000 0.685 373 G HA3 0.104 4.066 3.960 0.002 0.000 0.685 373 G C -1.272 173.759 174.900 0.219 0.000 1.437 373 G CA -0.250 44.911 45.100 0.101 0.000 0.872 373 G HN 1.769 nan 8.290 nan 0.000 0.566 374 Y N 0.552 120.894 120.300 0.070 0.000 2.436 374 Y HA 0.538 5.089 4.550 0.002 0.000 0.327 374 Y C -0.357 175.581 175.900 0.065 0.000 1.138 374 Y CA -0.150 57.994 58.100 0.073 0.000 1.042 374 Y CB 1.567 40.096 38.460 0.116 0.000 1.302 374 Y HN 1.059 nan 8.280 nan 0.000 0.439 375 E N 5.200 125.165 120.200 -0.391 0.000 2.367 375 E HA 0.607 4.958 4.350 0.002 0.000 0.273 375 E C -1.644 174.777 176.600 -0.298 0.000 0.903 375 E CA -1.273 55.017 56.400 -0.183 0.000 0.764 375 E CB 2.414 32.053 29.700 -0.102 0.000 1.252 375 E HN 0.355 nan 8.360 nan 0.000 0.446 376 M N 2.626 122.186 119.600 -0.066 0.000 2.268 376 M HA 0.455 4.936 4.480 0.002 0.000 0.344 376 M C -1.014 175.429 176.300 0.239 0.000 1.106 376 M CA -0.683 54.613 55.300 -0.006 0.000 1.010 376 M CB 0.969 33.522 32.600 -0.079 0.000 1.649 376 M HN 0.622 nan 8.290 nan 0.000 0.443 377 L N 2.719 124.064 121.223 0.204 0.000 2.381 377 L HA 0.494 4.835 4.340 0.002 0.000 0.274 377 L C -0.011 176.807 176.870 -0.086 0.000 0.988 377 L CA -0.669 54.213 54.840 0.070 0.000 0.824 377 L CB 2.372 44.405 42.059 -0.044 0.000 1.263 377 L HN 0.620 nan 8.230 nan 0.000 0.410 378 K N 3.134 123.202 120.400 -0.554 0.000 2.276 378 K HA 0.500 4.821 4.320 0.002 0.000 0.285 378 K C -1.277 175.068 176.600 -0.425 0.000 1.062 378 K CA -0.344 55.379 56.287 -0.939 0.000 0.918 378 K CB 1.018 32.560 32.500 -1.595 0.000 1.055 378 K HN 0.391 nan 8.250 nan 0.000 0.477 379 V N 7.404 127.156 119.914 -0.269 0.000 2.385 379 V HA 0.234 4.355 4.120 0.002 0.000 0.277 379 V C -2.384 173.638 176.094 -0.121 0.000 1.012 379 V CA -2.031 60.174 62.300 -0.158 0.000 0.832 379 V CB 1.198 32.955 31.823 -0.110 0.000 1.028 379 V HN 0.819 nan 8.190 nan 0.000 0.436 380 P HA 0.123 nan 4.420 nan 0.000 0.263 380 P C 0.492 177.770 177.300 -0.037 0.000 1.195 380 P CA 0.516 63.574 63.100 -0.070 0.000 0.762 380 P CB 0.159 31.820 31.700 -0.066 0.000 0.799 381 N N 1.525 120.218 118.700 -0.011 0.000 2.725 381 N HA -0.242 4.499 4.740 0.002 0.000 0.249 381 N C 1.024 176.534 175.510 -0.001 0.000 1.103 381 N CA 0.972 54.024 53.050 0.003 0.000 0.707 381 N CB -1.327 37.160 38.487 -0.001 0.000 1.043 381 N HN 0.516 nan 8.380 nan 0.000 0.553 382 A N 0.172 122.989 122.820 -0.005 0.000 1.986 382 A HA -0.153 4.168 4.320 0.002 0.000 0.220 382 A C 2.261 179.846 177.584 0.001 0.000 1.171 382 A CA 1.692 53.722 52.037 -0.013 0.000 0.640 382 A CB -0.198 18.792 19.000 -0.018 0.000 0.811 382 A HN 0.348 nan 8.150 nan 0.000 0.451 383 L N 0.006 121.240 121.223 0.019 0.000 2.141 383 L HA -0.083 4.258 4.340 0.002 0.000 0.209 383 L C 2.382 179.267 176.870 0.025 0.000 1.094 383 L CA 2.843 57.699 54.840 0.028 0.000 0.763 383 L CB -0.423 41.659 42.059 0.038 0.000 0.908 383 L HN 0.555 nan 8.230 nan 0.000 0.437 384 T N -5.304 109.261 114.554 0.018 0.000 3.026 384 T HA 0.101 4.452 4.350 0.002 0.000 0.245 384 T C 0.741 175.445 174.700 0.007 0.000 1.004 384 T CA 0.001 62.110 62.100 0.015 0.000 1.069 384 T CB -0.362 68.516 68.868 0.016 0.000 1.005 384 T HN 0.206 nan 8.240 nan 0.000 0.472 385 D N 3.527 123.927 120.400 -0.000 0.000 2.352 385 D HA 0.091 4.732 4.640 0.002 0.000 0.245 385 D C 0.280 176.571 176.300 -0.015 0.000 1.224 385 D CA -0.270 53.725 54.000 -0.008 0.000 0.879 385 D CB 0.894 41.686 40.800 -0.013 0.000 1.057 385 D HN 0.392 nan 8.370 nan 0.000 0.491 386 D N 2.726 123.118 120.400 -0.013 0.000 2.352 386 D HA -0.080 4.561 4.640 0.002 0.000 0.232 386 D C 0.393 176.673 176.300 -0.032 0.000 1.055 386 D CA 0.308 54.295 54.000 -0.021 0.000 0.891 386 D CB 0.069 40.862 40.800 -0.011 0.000 0.897 386 D HN 0.332 nan 8.370 nan 0.000 0.529 387 K N 0.125 120.507 120.400 -0.031 0.000 2.506 387 K HA 0.104 4.425 4.320 0.002 0.000 0.204 387 K C -0.173 176.402 176.600 -0.042 0.000 1.045 387 K CA -0.236 56.029 56.287 -0.036 0.000 1.074 387 K CB 0.996 33.481 32.500 -0.027 0.000 0.842 387 K HN 0.079 nan 8.250 nan 0.000 0.514 388 S N 1.441 117.114 115.700 -0.045 0.000 2.510 388 S HA 0.270 4.742 4.470 0.002 0.000 0.279 388 S C -0.044 174.519 174.600 -0.063 0.000 1.284 388 S CA -0.527 57.643 58.200 -0.051 0.000 1.059 388 S CB 1.058 64.229 63.200 -0.047 0.000 0.901 388 S HN -0.057 nan 8.310 nan 0.000 0.491 389 K N 2.256 122.619 120.400 -0.063 0.000 2.281 389 K HA 0.617 4.938 4.320 0.002 0.000 0.242 389 K C -2.849 173.703 176.600 -0.079 0.000 0.971 389 K CA -2.461 53.785 56.287 -0.068 0.000 0.834 389 K CB 0.628 33.095 32.500 -0.056 0.000 1.181 389 K HN 0.333 nan 8.250 nan 0.000 0.435 390 P HA 0.205 nan 4.420 nan 0.000 0.272 390 P C 0.161 177.398 177.300 -0.104 0.000 1.230 390 P CA -0.054 62.981 63.100 -0.108 0.000 0.788 390 P CB 0.601 32.245 31.700 -0.092 0.000 0.949 391 T N -1.401 113.067 114.554 -0.143 0.000 2.975 391 T HA 0.141 4.492 4.350 0.002 0.000 0.261 391 T C 0.010 174.655 174.700 -0.092 0.000 0.984 391 T CA 0.297 62.330 62.100 -0.112 0.000 0.911 391 T CB 0.202 68.992 68.868 -0.131 0.000 1.127 391 T HN 0.431 nan 8.240 nan 0.000 0.514 395 Q N -0.580 119.456 119.800 0.392 0.000 2.313 395 Q HA 0.528 4.870 4.340 0.002 0.000 0.260 395 Q C -1.230 174.931 176.000 0.267 0.000 0.972 395 Q CA -0.523 55.492 55.803 0.354 0.000 0.886 395 Q CB 1.995 31.003 28.738 0.450 0.000 1.373 395 Q HN 0.597 nan 8.270 nan 0.000 0.416 396 T N 4.795 119.494 114.554 0.242 0.000 2.780 396 T HA 0.283 4.635 4.350 0.002 0.000 0.294 396 T C 0.836 175.708 174.700 0.286 0.000 0.949 396 T CA -0.380 61.846 62.100 0.211 0.000 1.074 396 T CB 0.502 69.468 68.868 0.165 0.000 0.910 396 T HN 0.461 nan 8.240 nan 0.000 0.501 397 I N 2.581 123.342 120.570 0.319 0.000 2.810 397 I HA 0.194 4.365 4.170 0.002 0.000 0.262 397 I C 0.595 176.938 176.117 0.376 0.000 1.131 397 I CA 0.678 62.234 61.300 0.428 0.000 1.453 397 I CB -0.182 38.129 38.000 0.518 0.000 1.161 397 I HN 0.306 nan 8.210 nan 0.000 0.444 398 V N 2.419 122.508 119.914 0.293 0.000 2.760 398 V HA 0.398 4.519 4.120 0.002 0.000 0.309 398 V C -0.038 176.132 176.094 0.127 0.000 1.077 398 V CA -0.730 61.690 62.300 0.200 0.000 0.910 398 V CB 3.054 35.014 31.823 0.227 0.000 1.008 398 V HN -0.000 nan 8.190 nan 0.000 0.424 399 L N 2.296 123.548 121.223 0.049 0.000 2.468 399 L HA 0.387 4.728 4.340 0.002 0.000 0.254 399 L C 1.609 178.466 176.870 -0.023 0.000 1.171 399 L CA -0.085 54.763 54.840 0.013 0.000 0.809 399 L CB 0.356 42.403 42.059 -0.019 0.000 1.155 399 L HN 0.753 nan 8.230 nan 0.000 0.473 400 N N -0.649 118.027 118.700 -0.040 0.000 2.573 400 N HA -0.120 4.622 4.740 0.002 0.000 0.187 400 N C 0.955 176.361 175.510 -0.174 0.000 1.107 400 N CA 0.964 53.968 53.050 -0.077 0.000 0.918 400 N CB 0.293 38.746 38.487 -0.057 0.000 0.966 400 N HN 0.772 nan 8.380 nan 0.000 0.448 401 T N -2.870 111.573 114.554 -0.186 0.000 3.107 401 T HA 0.141 4.492 4.350 0.002 0.000 0.249 401 T C -0.103 174.345 174.700 -0.420 0.000 1.096 401 T CA 0.002 61.937 62.100 -0.274 0.000 1.012 401 T CB 0.267 69.031 68.868 -0.174 0.000 0.977 401 T HN 0.002 nan 8.240 nan 0.000 0.527 402 D N 0.252 120.443 120.400 -0.349 0.000 2.457 402 D HA 0.283 4.924 4.640 0.002 0.000 0.240 402 D C -0.802 175.323 176.300 -0.292 0.000 1.041 402 D CA -0.712 53.068 54.000 -0.367 0.000 0.861 402 D CB 1.297 42.028 40.800 -0.115 0.000 1.394 402 D HN 0.336 nan 8.370 nan 0.000 0.473 403 W N 1.256 122.584 121.300 0.048 0.000 2.181 403 W HA 0.197 4.858 4.660 0.002 0.000 0.335 403 W C 1.468 178.037 176.519 0.084 0.000 1.310 403 W CA -0.214 57.166 57.345 0.057 0.000 1.226 403 W CB 0.620 30.101 29.460 0.034 0.000 1.155 403 W HN 0.344 nan 8.180 nan 0.000 0.565 404 S N 1.594 117.521 115.700 0.377 0.000 4.413 404 S HA 0.962 5.433 4.470 0.002 0.000 0.213 404 S C 0.337 175.082 174.600 0.242 0.000 1.104 404 S CA -0.033 58.329 58.200 0.271 0.000 1.790 404 S CB 1.161 64.532 63.200 0.285 0.000 0.973 404 S HN 1.080 nan 8.310 nan 0.000 0.757 405 G N -0.266 108.681 108.800 0.244 0.000 2.366 405 G HA2 0.250 4.211 3.960 0.002 0.000 0.190 405 G HA3 0.250 4.211 3.960 0.002 0.000 0.190 405 G C -1.819 173.293 174.900 0.352 0.000 1.299 405 G CA -0.654 44.593 45.100 0.244 0.000 1.056 405 G HN 0.575 nan 8.290 nan 0.000 0.468 406 Y N 1.872 122.258 120.300 0.143 0.000 2.336 406 Y HA 0.602 5.153 4.550 0.002 0.000 0.331 406 Y C 1.177 177.143 175.900 0.110 0.000 1.211 406 Y CA -0.586 57.609 58.100 0.159 0.000 1.346 406 Y CB 1.310 39.889 38.460 0.199 0.000 1.271 406 Y HN 0.789 nan 8.280 nan 0.000 0.538 407 S N 0.388 116.151 115.700 0.106 0.000 2.595 407 S HA 0.974 5.445 4.470 0.002 0.000 0.281 407 S C -0.355 174.010 174.600 -0.393 0.000 1.117 407 S CA -0.513 57.523 58.200 -0.274 0.000 0.873 407 S CB 2.343 65.483 63.200 -0.101 0.000 1.108 407 S HN 0.947 nan 8.310 nan 0.000 0.477 408 G N 0.308 108.480 108.800 -1.047 0.000 2.682 408 G HA2 0.674 4.635 3.960 0.002 0.000 0.290 408 G HA3 0.674 4.635 3.960 0.002 0.000 0.290 408 G C -1.210 173.345 174.900 -0.574 0.000 1.425 408 G CA -0.585 44.209 45.100 -0.510 0.000 0.807 408 G HN 1.316 nan 8.290 nan 0.000 0.482 409 S N -0.875 114.718 115.700 -0.178 0.000 2.501 409 S HA 0.883 5.354 4.470 0.002 0.000 0.301 409 S C -0.778 173.959 174.600 0.229 0.000 1.096 409 S CA -0.713 57.432 58.200 -0.091 0.000 1.063 409 S CB 1.401 64.536 63.200 -0.108 0.000 1.042 409 S HN 1.629 nan 8.310 nan 0.000 0.494 410 F N -0.553 119.463 119.950 0.110 0.000 2.686 410 F HA 0.827 5.355 4.527 0.002 0.000 0.311 410 F C -0.868 174.980 175.800 0.080 0.000 1.128 410 F CA -1.257 56.806 58.000 0.104 0.000 0.946 410 F CB 1.002 40.062 39.000 0.100 0.000 1.336 410 F HN 0.599 nan 8.300 nan 0.000 0.457 411 M N -0.822 118.777 119.600 -0.002 0.000 2.911 411 M HA 0.224 4.705 4.480 0.002 0.000 0.399 411 M C -0.827 175.500 176.300 0.045 0.000 1.769 411 M CA -0.441 54.774 55.300 -0.143 0.000 0.983 411 M CB 0.884 33.394 32.600 -0.151 0.000 2.806 411 M HN 0.772 nan 8.290 nan 0.000 0.621 412 W N 1.181 122.524 121.300 0.071 0.000 5.936 412 W HA -0.187 4.474 4.660 0.001 0.000 0.359 412 W C -0.046 176.520 176.519 0.078 0.000 1.253 412 W CA 0.687 58.078 57.345 0.077 0.000 0.980 412 W CB -2.177 27.302 29.460 0.033 0.000 2.332 412 W HN 0.614 nan 8.180 nan 0.000 1.641 413 A N 0.357 123.302 122.820 0.209 0.000 2.340 413 A HA 0.432 4.754 4.320 0.002 0.000 0.268 413 A C 0.569 178.228 177.584 0.125 0.000 1.100 413 A CA -0.280 51.853 52.037 0.160 0.000 0.803 413 A CB 0.510 19.592 19.000 0.137 0.000 1.043 413 A HN 0.250 nan 8.150 nan 0.000 0.488 414 E N -0.082 120.175 120.200 0.095 0.000 2.390 414 E HA 0.464 4.816 4.350 0.002 0.000 0.261 414 E C 0.479 177.107 176.600 0.047 0.000 1.076 414 E CA 0.954 57.395 56.400 0.068 0.000 0.905 414 E CB 0.757 30.489 29.700 0.054 0.000 0.984 414 E HN 1.151 nan 8.360 nan 0.000 0.427 415 G N 1.125 109.941 108.800 0.026 0.000 2.351 415 G HA2 -0.104 3.857 3.960 0.002 0.000 0.353 415 G HA3 -0.104 3.857 3.960 0.002 0.000 0.353 415 G C -0.073 174.812 174.900 -0.025 0.000 1.358 415 G CA -0.140 44.962 45.100 0.003 0.000 0.995 415 G HN 0.612 nan 8.290 nan 0.000 0.611 416 E N -1.839 118.335 120.200 -0.045 0.000 2.400 416 E HA 0.341 4.692 4.350 0.002 0.000 0.195 416 E C 1.167 177.690 176.600 -0.128 0.000 1.012 416 E CA 0.871 57.229 56.400 -0.070 0.000 0.875 416 E CB 0.238 29.906 29.700 -0.053 0.000 0.859 416 E HN 1.265 nan 8.360 nan 0.000 0.498 417 c N -1.017 117.502 118.600 -0.134 0.000 3.241 417 c HA 0.627 5.198 4.570 0.002 0.000 0.312 417 c C -0.964 173.046 174.090 -0.133 0.000 1.350 417 c CA -1.540 54.671 56.329 -0.196 0.000 1.415 417 c CB 0.304 42.745 42.510 -0.115 0.000 1.770 417 c HN 0.139 nan 8.230 nan 0.000 0.466 418 Y N 0.779 121.052 120.300 -0.045 0.000 2.335 418 Y HA 0.507 5.058 4.550 0.002 0.000 0.331 418 Y C 1.052 176.879 175.900 -0.122 0.000 1.094 418 Y CA -0.168 57.893 58.100 -0.066 0.000 1.253 418 Y CB 0.442 38.881 38.460 -0.035 0.000 1.203 418 Y HN 0.696 nan 8.280 nan 0.000 0.508 419 R N 2.383 122.892 120.500 0.015 0.000 2.234 419 R HA 0.610 4.952 4.340 0.002 0.000 0.324 419 R C -0.487 175.657 176.300 -0.261 0.000 1.054 419 R CA -0.549 55.467 56.100 -0.140 0.000 0.912 419 R CB 0.398 30.634 30.300 -0.108 0.000 1.030 419 R HN 0.845 nan 8.270 nan 0.000 0.455 420 A N 4.178 126.746 122.820 -0.420 0.000 2.450 420 A HA 0.345 4.666 4.320 0.002 0.000 0.255 420 A C -0.447 176.857 177.584 -0.467 0.000 1.096 420 A CA -0.363 51.274 52.037 -0.666 0.000 0.778 420 A CB 0.209 18.526 19.000 -1.138 0.000 1.031 420 A HN 0.859 nan 8.150 nan 0.000 0.494 421 c N 0.915 119.211 118.600 -0.507 0.000 3.044 421 c HA 0.944 5.515 4.570 0.002 0.000 0.315 421 c C -0.595 173.228 174.090 -0.445 0.000 1.320 421 c CA -0.554 55.404 56.329 -0.619 0.000 1.582 421 c CB 1.187 42.809 42.510 -1.481 0.000 2.039 421 c HN 0.996 nan 8.230 nan 0.000 0.466 422 F N -0.323 119.354 119.950 -0.455 0.000 2.711 422 F HA 0.822 5.350 4.527 0.002 0.000 0.313 422 F C -1.290 174.458 175.800 -0.087 0.000 1.141 422 F CA -1.221 56.503 58.000 -0.460 0.000 0.941 422 F CB 0.844 39.292 39.000 -0.921 0.000 1.349 422 F HN 0.720 nan 8.300 nan 0.000 0.464 423 Y N -0.415 119.932 120.300 0.078 0.000 2.605 423 Y HA 0.907 5.458 4.550 0.002 0.000 0.343 423 Y C -1.994 173.939 175.900 0.055 0.000 1.036 423 Y CA -2.090 56.009 58.100 -0.001 0.000 1.065 423 Y CB 1.594 40.049 38.460 -0.009 0.000 1.288 423 Y HN 0.610 nan 8.280 nan 0.000 0.481 424 V N 1.485 121.421 119.914 0.038 0.000 2.686 424 V HA 0.315 4.436 4.120 0.002 0.000 0.306 424 V C -0.640 175.541 176.094 0.146 0.000 1.065 424 V CA -1.046 61.216 62.300 -0.063 0.000 0.894 424 V CB 1.583 33.259 31.823 -0.246 0.000 1.004 424 V HN 0.899 nan 8.190 nan 0.000 0.424 425 E N 4.104 124.428 120.200 0.207 0.000 2.313 425 E HA 0.494 4.845 4.350 0.002 0.000 0.276 425 E C -1.367 175.313 176.600 0.134 0.000 1.031 425 E CA -0.476 56.031 56.400 0.178 0.000 0.857 425 E CB 1.002 30.832 29.700 0.216 0.000 1.040 425 E HN 0.632 nan 8.360 nan 0.000 0.408 426 L N 6.581 127.875 121.223 0.118 0.000 2.366 426 L HA 0.407 4.748 4.340 0.002 0.000 0.266 426 L C -0.446 176.499 176.870 0.126 0.000 1.010 426 L CA -0.574 54.355 54.840 0.147 0.000 0.879 426 L CB 0.859 43.004 42.059 0.144 0.000 1.228 426 L HN 0.536 nan 8.230 nan 0.000 0.439 427 I N 3.598 124.234 120.570 0.111 0.000 2.474 427 I HA 0.374 4.545 4.170 0.002 0.000 0.287 427 I C 0.135 176.251 176.117 -0.001 0.000 1.048 427 I CA -0.368 60.949 61.300 0.027 0.000 1.383 427 I CB 0.591 38.557 38.000 -0.055 0.000 1.412 427 I HN 0.478 nan 8.210 nan 0.000 0.531 428 R N 3.840 124.344 120.500 0.008 0.000 2.744 428 R HA 0.776 5.117 4.340 0.002 0.000 0.279 428 R C 0.003 176.223 176.300 -0.133 0.000 0.977 428 R CA -0.563 55.522 56.100 -0.024 0.000 0.906 428 R CB 1.553 31.950 30.300 0.161 0.000 1.197 428 R HN 0.914 nan 8.270 nan 0.000 0.463 429 G N 1.585 110.110 108.800 -0.459 0.000 2.545 429 G HA2 -0.228 3.733 3.960 0.002 0.000 0.216 429 G HA3 -0.228 3.733 3.960 0.002 0.000 0.216 429 G C -0.843 173.754 174.900 -0.506 0.000 1.314 429 G CA -0.783 43.882 45.100 -0.725 0.000 0.906 429 G HN 0.509 nan 8.290 nan 0.000 0.563 430 R N 1.374 121.604 120.500 -0.450 0.000 2.679 430 R HA 0.233 4.575 4.340 0.002 0.000 0.268 430 R C -0.925 175.196 176.300 -0.299 0.000 1.044 430 R CA -0.458 55.424 56.100 -0.364 0.000 1.105 430 R CB 0.753 30.858 30.300 -0.324 0.000 0.989 430 R HN 0.463 nan 8.270 nan 0.000 0.447 431 P HA -0.084 nan 4.420 nan 0.000 0.224 431 P C 0.258 177.373 177.300 -0.308 0.000 1.157 431 P CA 1.044 63.983 63.100 -0.267 0.000 0.799 431 P CB 0.356 31.939 31.700 -0.196 0.000 0.809 432 K N 0.553 120.703 120.400 -0.417 0.000 2.103 432 K HA 0.006 4.327 4.320 0.002 0.000 0.204 432 K C 0.928 177.330 176.600 -0.331 0.000 1.052 432 K CA 0.855 56.891 56.287 -0.417 0.000 0.945 432 K CB -0.102 31.905 32.500 -0.822 0.000 0.722 432 K HN 0.360 nan 8.250 nan 0.000 0.443 433 E N 2.514 122.474 120.200 -0.401 0.000 2.490 433 E HA 0.003 4.354 4.350 0.002 0.000 0.232 433 E C -0.271 176.093 176.600 -0.393 0.000 1.091 433 E CA -0.197 56.011 56.400 -0.321 0.000 1.050 433 E CB 0.308 29.809 29.700 -0.332 0.000 1.342 433 E HN 0.229 nan 8.360 nan 0.000 0.454 434 D N 0.959 121.152 120.400 -0.344 0.000 2.332 434 D HA -0.096 4.545 4.640 0.002 0.000 0.244 434 D C 1.115 177.140 176.300 -0.459 0.000 1.136 434 D CA 0.110 53.858 54.000 -0.420 0.000 0.884 434 D CB 0.359 40.951 40.800 -0.347 0.000 0.906 434 D HN 0.029 nan 8.370 nan 0.000 0.520 435 K N 0.636 120.812 120.400 -0.374 0.000 2.400 435 K HA 0.051 4.372 4.320 0.002 0.000 0.194 435 K C 0.729 177.126 176.600 -0.337 0.000 1.033 435 K CA 0.009 56.120 56.287 -0.294 0.000 1.021 435 K CB 0.450 32.846 32.500 -0.173 0.000 0.808 435 K HN 0.232 nan 8.250 nan 0.000 0.505 436 V N -3.367 116.246 119.914 -0.501 0.000 3.093 436 V HA 0.445 4.566 4.120 0.002 0.000 0.320 436 V C -0.090 175.590 176.094 -0.690 0.000 1.093 436 V CA -0.878 61.099 62.300 -0.539 0.000 1.016 436 V CB 1.246 32.508 31.823 -0.934 0.000 1.096 436 V HN 0.172 nan 8.190 nan 0.000 0.452 437 W N 0.804 121.929 121.300 -0.291 0.000 3.239 437 W HA 0.431 5.092 4.660 0.002 0.000 0.368 437 W C 0.270 176.737 176.519 -0.088 0.000 1.154 437 W CA -0.572 56.684 57.345 -0.148 0.000 1.860 437 W CB 0.336 29.778 29.460 -0.031 0.000 1.094 437 W HN 0.789 nan 8.180 nan 0.000 0.643 438 W N -0.587 120.701 121.300 -0.020 0.000 2.820 438 W HA 0.757 5.418 4.660 0.002 0.000 0.350 438 W C -0.909 175.530 176.519 -0.133 0.000 1.116 438 W CA -1.256 56.056 57.345 -0.056 0.000 1.146 438 W CB 0.563 29.988 29.460 -0.057 0.000 1.433 438 W HN -0.520 nan 8.180 nan 0.000 0.561 439 T N 1.869 116.608 114.554 0.308 0.000 2.815 439 T HA 0.410 4.761 4.350 0.002 0.000 0.289 439 T C -0.628 174.217 174.700 0.243 0.000 1.000 439 T CA -0.183 62.041 62.100 0.206 0.000 0.958 439 T CB 1.835 70.701 68.868 -0.003 0.000 0.944 439 T HN 0.472 nan 8.240 nan 0.000 0.442 440 S N 2.306 118.183 115.700 0.295 0.000 2.911 440 S HA 0.814 5.285 4.470 0.002 0.000 0.319 440 S C -1.572 173.059 174.600 0.052 0.000 1.154 440 S CA -0.792 57.441 58.200 0.055 0.000 0.857 440 S CB 1.252 64.337 63.200 -0.192 0.000 1.279 440 S HN 0.925 nan 8.310 nan 0.000 0.593 441 N N -0.430 118.271 118.700 0.001 0.000 2.961 441 N HA 0.380 5.122 4.740 0.002 0.000 0.245 441 N C -1.285 174.239 175.510 0.023 0.000 1.404 441 N CA -0.431 52.638 53.050 0.031 0.000 0.880 441 N CB 1.263 39.768 38.487 0.029 0.000 1.461 441 N HN 0.643 nan 8.380 nan 0.000 0.510 442 S N -0.147 115.586 115.700 0.054 0.000 2.801 442 S HA 0.810 5.282 4.470 0.002 0.000 0.312 442 S C -0.315 174.302 174.600 0.028 0.000 1.112 442 S CA -0.723 57.507 58.200 0.049 0.000 0.943 442 S CB 1.105 64.351 63.200 0.078 0.000 1.269 442 S HN 0.564 nan 8.310 nan 0.000 0.558 443 I N 0.284 120.845 120.570 -0.015 0.000 2.730 443 I HA 0.667 4.838 4.170 0.002 0.000 0.298 443 I C -1.278 174.817 176.117 -0.038 0.000 1.089 443 I CA -1.104 60.127 61.300 -0.114 0.000 1.041 443 I CB 2.186 39.852 38.000 -0.556 0.000 1.235 443 I HN 0.496 nan 8.210 nan 0.000 0.423 444 V N 4.275 124.184 119.914 -0.009 0.000 2.709 444 V HA 0.734 4.855 4.120 0.002 0.000 0.308 444 V C -0.653 175.416 176.094 -0.041 0.000 1.062 444 V CA -0.049 62.246 62.300 -0.008 0.000 0.901 444 V CB 2.315 34.160 31.823 0.037 0.000 1.003 444 V HN 0.902 nan 8.190 nan 0.000 0.425 445 S N 6.015 121.695 115.700 -0.033 0.000 2.599 445 S HA 0.915 5.387 4.470 0.002 0.000 0.287 445 S C -0.821 173.655 174.600 -0.206 0.000 1.105 445 S CA -0.876 57.286 58.200 -0.064 0.000 0.899 445 S CB 2.211 65.629 63.200 0.364 0.000 1.100 445 S HN 0.727 nan 8.310 nan 0.000 0.482 446 M N 1.060 120.358 119.600 -0.503 0.000 2.433 446 M HA 0.620 5.101 4.480 0.002 0.000 0.290 446 M C -1.574 174.478 176.300 -0.413 0.000 1.173 446 M CA 0.096 55.086 55.300 -0.516 0.000 0.905 446 M CB 2.003 34.105 32.600 -0.830 0.000 1.692 446 M HN 0.987 nan 8.290 nan 0.000 0.462 447 c N -0.051 118.282 118.600 -0.445 0.000 2.822 447 c HA 0.916 5.487 4.570 0.002 0.000 0.341 447 c C -0.064 173.755 174.090 -0.451 0.000 1.301 447 c CA -0.727 55.346 56.329 -0.427 0.000 1.706 447 c CB 2.223 44.425 42.510 -0.514 0.000 2.178 447 c HN 0.923 nan 8.230 nan 0.000 0.481 448 S N 0.470 115.830 115.700 -0.567 0.000 2.693 448 S HA 0.735 5.206 4.470 0.002 0.000 0.276 448 S C -0.516 173.846 174.600 -0.397 0.000 1.192 448 S CA -0.431 57.254 58.200 -0.858 0.000 0.994 448 S CB 1.423 63.913 63.200 -1.184 0.000 1.012 448 S HN 0.904 nan 8.310 nan 0.000 0.550 449 S N -0.581 114.865 115.700 -0.423 0.000 2.549 449 S HA 0.513 4.984 4.470 0.002 0.000 0.280 449 S C 0.701 175.115 174.600 -0.310 0.000 1.109 449 S CA -0.159 57.912 58.200 -0.215 0.000 0.905 449 S CB 1.338 64.491 63.200 -0.078 0.000 1.081 449 S HN 0.972 nan 8.310 nan 0.000 0.477 450 T N 0.175 114.598 114.554 -0.219 0.000 3.113 450 T HA 0.216 4.567 4.350 0.002 0.000 0.256 450 T C 0.381 174.945 174.700 -0.227 0.000 1.131 450 T CA 0.216 62.187 62.100 -0.216 0.000 1.074 450 T CB -0.168 68.625 68.868 -0.125 0.000 0.944 450 T HN 0.499 nan 8.240 nan 0.000 0.516 451 E N 0.938 121.026 120.200 -0.186 0.000 2.312 451 E HA 0.377 4.728 4.350 0.002 0.000 0.259 451 E C -1.027 175.437 176.600 -0.226 0.000 1.122 451 E CA -0.923 55.422 56.400 -0.092 0.000 0.922 451 E CB 0.499 30.189 29.700 -0.016 0.000 1.109 451 E HN 0.362 nan 8.360 nan 0.000 0.442 452 F N 1.232 121.201 119.950 0.033 0.000 2.300 452 F HA 0.253 4.782 4.527 0.002 0.000 0.364 452 F C 0.161 176.002 175.800 0.068 0.000 1.090 452 F CA -0.355 57.681 58.000 0.060 0.000 1.200 452 F CB 0.092 39.133 39.000 0.068 0.000 1.493 452 F HN -0.015 nan 8.300 nan 0.000 0.518 453 L N 1.942 123.263 121.223 0.162 0.000 2.395 453 L HA 0.493 4.835 4.340 0.002 0.000 0.269 453 L C 1.168 178.155 176.870 0.195 0.000 1.133 453 L CA -0.743 54.192 54.840 0.158 0.000 0.812 453 L CB 0.531 42.670 42.059 0.133 0.000 1.125 453 L HN 0.551 nan 8.230 nan 0.000 0.452 454 G N 1.517 110.415 108.800 0.163 0.000 2.614 454 G HA2 0.277 4.238 3.960 0.002 0.000 0.239 454 G HA3 0.277 4.238 3.960 0.002 0.000 0.239 454 G C -0.480 174.544 174.900 0.207 0.000 1.240 454 G CA -0.431 44.763 45.100 0.157 0.000 0.842 454 G HN 0.731 nan 8.290 nan 0.000 0.584 455 Q N -0.770 119.164 119.800 0.224 0.000 2.248 455 Q HA 0.618 4.960 4.340 0.002 0.000 0.263 455 Q C -1.438 174.757 176.000 0.326 0.000 1.007 455 Q CA -1.044 54.947 55.803 0.313 0.000 0.877 455 Q CB 2.352 31.275 28.738 0.307 0.000 1.315 455 Q HN 0.505 nan 8.270 nan 0.000 0.454 456 W N 1.891 123.299 121.300 0.179 0.000 3.029 456 W HA 0.314 4.975 4.660 0.002 0.000 0.339 456 W C -1.564 174.866 176.519 -0.149 0.000 1.198 456 W CA -1.050 56.252 57.345 -0.072 0.000 1.148 456 W CB 1.835 31.124 29.460 -0.285 0.000 1.451 456 W HN 0.873 nan 8.180 nan 0.000 0.564 457 D N 0.523 120.780 120.400 -0.238 0.000 2.181 457 D HA 0.285 4.927 4.640 0.002 0.000 0.248 457 D C -1.161 174.663 176.300 -0.793 0.000 1.020 457 D CA -0.313 53.522 54.000 -0.274 0.000 0.891 457 D CB 1.450 42.176 40.800 -0.124 0.000 1.187 457 D HN 0.350 nan 8.370 nan 0.000 0.443 458 W N 1.961 123.224 121.300 -0.061 0.000 2.433 458 W HA 0.286 4.947 4.660 0.002 0.000 0.288 458 W C -2.190 174.303 176.519 -0.043 0.000 0.986 458 W CA -1.533 55.760 57.345 -0.088 0.000 1.680 458 W CB 1.218 30.680 29.460 0.003 0.000 1.615 458 W HN 0.193 nan 8.180 nan 0.000 0.416 459 P HA 0.058 nan 4.420 nan 0.000 0.276 459 P C 0.635 177.987 177.300 0.087 0.000 1.261 459 P CA 0.022 63.146 63.100 0.040 0.000 0.800 459 P CB 1.787 33.463 31.700 -0.039 0.000 1.066 460 D N 0.853 121.321 120.400 0.113 0.000 2.116 460 D HA -0.144 4.497 4.640 0.002 0.000 0.193 460 D C 1.462 177.830 176.300 0.112 0.000 0.998 460 D CA 2.943 57.019 54.000 0.127 0.000 0.836 460 D CB -0.718 40.173 40.800 0.152 0.000 0.951 460 D HN 0.700 nan 8.370 nan 0.000 0.449 461 G N -1.038 107.818 108.800 0.092 0.000 2.175 461 G HA2 -0.160 3.802 3.960 0.002 0.000 0.244 461 G HA3 -0.160 3.802 3.960 0.002 0.000 0.244 461 G C 0.446 175.413 174.900 0.111 0.000 0.982 461 G CA 0.605 45.750 45.100 0.075 0.000 0.641 461 G HN 0.790 nan 8.290 nan 0.000 0.527 462 A N -0.014 122.905 122.820 0.165 0.000 2.313 462 A HA 0.679 5.000 4.320 0.002 0.000 0.261 462 A C 0.456 178.139 177.584 0.164 0.000 1.090 462 A CA 0.159 52.337 52.037 0.235 0.000 0.807 462 A CB 0.439 19.673 19.000 0.390 0.000 1.055 462 A HN 0.381 nan 8.150 nan 0.000 0.492 463 K N 1.898 122.366 120.400 0.114 0.000 2.316 463 K HA 0.293 4.615 4.320 0.002 0.000 0.267 463 K C 0.242 176.904 176.600 0.104 0.000 1.025 463 K CA -0.743 55.494 56.287 -0.084 0.000 0.896 463 K CB 1.309 33.454 32.500 -0.592 0.000 1.124 463 K HN 0.540 nan 8.250 nan 0.000 0.451 464 I N 2.443 123.107 120.570 0.156 0.000 2.315 464 I HA -0.255 3.916 4.170 0.002 0.000 0.251 464 I C 1.665 177.954 176.117 0.287 0.000 1.125 464 I CA 1.721 63.170 61.300 0.248 0.000 1.392 464 I CB -0.321 37.690 38.000 0.019 0.000 1.065 464 I HN 0.726 nan 8.210 nan 0.000 0.424 465 E N -0.507 119.744 120.200 0.084 0.000 2.333 465 E HA -0.227 4.124 4.350 0.002 0.000 0.198 465 E C 1.640 178.362 176.600 0.202 0.000 1.007 465 E CA 0.720 57.170 56.400 0.083 0.000 0.845 465 E CB -0.030 29.662 29.700 -0.014 0.000 0.766 465 E HN 0.482 nan 8.360 nan 0.000 0.507 466 Y N -1.311 119.050 120.300 0.102 0.000 2.561 466 Y HA -0.032 4.519 4.550 0.002 0.000 0.291 466 Y C 1.152 176.992 175.900 -0.101 0.000 1.141 466 Y CA 0.211 58.274 58.100 -0.061 0.000 1.303 466 Y CB -0.170 38.166 38.460 -0.206 0.000 1.015 466 Y HN 0.053 nan 8.280 nan 0.000 0.547 467 F N -0.963 119.142 119.950 0.257 0.000 2.727 467 F HA 0.198 4.726 4.527 0.002 0.000 0.302 467 F C 0.714 176.625 175.800 0.185 0.000 1.097 467 F CA -0.048 58.098 58.000 0.243 0.000 1.330 467 F CB 0.007 39.220 39.000 0.354 0.000 1.084 467 F HN -0.202 nan 8.300 nan 0.000 0.578 468 L N 0.000 121.389 121.223 0.277 0.000 2.949 468 L HA 0.000 4.341 4.340 0.002 0.000 0.249 468 L CA 0.000 54.953 54.840 0.189 0.000 0.813 468 L CB 0.000 42.144 42.059 0.142 0.000 0.961 468 L HN 0.000 nan 8.230 nan 0.000 0.502