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 5nn9_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 LGRTISIDSR 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 0.000 176.282 176.300 -0.031 0.000 0.893 82 R CA 0.000 56.102 56.100 0.004 0.000 0.921 82 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 83 D N 0.089 120.495 120.400 0.011 0.000 2.531 83 D HA 0.377 5.018 4.640 0.002 0.000 0.244 83 D C -1.037 175.318 176.300 0.091 0.000 1.090 83 D CA -0.707 53.267 54.000 -0.045 0.000 0.989 83 D CB 1.479 42.290 40.800 0.019 0.000 1.433 83 D HN -0.124 nan 8.370 nan 0.000 0.492 84 F N 1.465 121.494 119.950 0.132 0.000 2.484 84 F HA 0.156 4.685 4.527 0.003 0.000 0.360 84 F C 1.306 177.203 175.800 0.163 0.000 1.101 84 F CA -0.468 57.626 58.000 0.157 0.000 1.251 84 F CB -0.108 38.952 39.000 0.100 0.000 1.132 84 F HN 0.181 nan 8.300 nan 0.000 0.570 85 N N 2.776 121.732 118.700 0.427 0.000 2.479 85 N HA 0.062 4.803 4.740 0.002 0.000 0.257 85 N C -1.032 174.568 175.510 0.150 0.000 1.232 85 N CA 0.202 53.420 53.050 0.280 0.000 0.920 85 N CB 0.263 38.904 38.487 0.257 0.000 1.105 85 N HN 0.462 nan 8.380 nan 0.000 0.444 86 N N 2.357 121.134 118.700 0.128 0.000 2.249 86 N HA 0.275 5.016 4.740 0.002 0.000 0.296 86 N C -1.021 174.662 175.510 0.289 0.000 1.051 86 N CA -0.494 52.646 53.050 0.151 0.000 0.815 86 N CB 1.432 39.964 38.487 0.074 0.000 1.487 86 N HN 0.435 nan 8.380 nan 0.000 0.475 87 L N 1.791 123.290 121.223 0.460 0.000 2.415 87 L HA 0.146 4.487 4.340 0.002 0.000 0.269 87 L C 1.404 178.423 176.870 0.248 0.000 1.244 87 L CA 0.132 55.181 54.840 0.348 0.000 1.113 87 L CB -0.470 41.718 42.059 0.216 0.000 1.352 87 L HN 0.532 nan 8.230 nan 0.000 0.433 88 T N 0.395 115.060 114.554 0.185 0.000 3.054 88 T HA 0.063 4.414 4.350 0.002 0.000 0.259 88 T C 0.863 175.517 174.700 -0.078 0.000 1.092 88 T CA 0.796 62.928 62.100 0.052 0.000 1.121 88 T CB 0.134 69.036 68.868 0.056 0.000 0.912 88 T HN 0.406 nan 8.240 nan 0.000 0.489 89 K N 0.288 120.528 120.400 -0.267 0.000 2.238 89 K HA 0.627 4.948 4.320 0.002 0.000 0.239 89 K C 0.265 176.715 176.600 -0.250 0.000 0.987 89 K CA -0.892 55.139 56.287 -0.427 0.000 0.857 89 K CB 1.697 33.633 32.500 -0.939 0.000 1.154 89 K HN 0.112 nan 8.250 nan 0.000 0.439 90 G N 0.465 109.171 108.800 -0.158 0.000 2.531 90 G HA2 0.449 4.410 3.960 0.002 0.000 0.313 90 G HA3 0.449 4.410 3.960 0.002 0.000 0.313 90 G C -0.520 174.376 174.900 -0.008 0.000 1.238 90 G CA -0.903 44.186 45.100 -0.018 0.000 0.994 90 G HN 0.344 nan 8.290 nan 0.000 0.493 91 L N -0.217 121.050 121.223 0.073 0.000 2.439 91 L HA 0.181 4.522 4.340 0.002 0.000 0.269 91 L C 0.545 177.402 176.870 -0.022 0.000 1.179 91 L CA -0.716 54.157 54.840 0.055 0.000 0.828 91 L CB 0.678 42.781 42.059 0.074 0.000 1.106 91 L HN 0.422 nan 8.230 nan 0.000 0.467 92 c N 0.488 119.047 118.600 -0.068 0.000 2.639 92 c HA 0.244 4.815 4.570 0.002 0.000 0.360 92 c C 0.996 175.021 174.090 -0.109 0.000 1.351 92 c CA -0.819 55.454 56.329 -0.093 0.000 2.408 92 c CB 0.284 42.722 42.510 -0.120 0.000 2.517 92 c HN 0.817 nan 8.230 nan 0.000 0.696 93 T N -0.258 114.234 114.554 -0.103 0.000 2.794 93 T HA 0.515 4.866 4.350 0.002 0.000 0.296 93 T C -0.581 174.001 174.700 -0.197 0.000 0.949 93 T CA -0.258 61.785 62.100 -0.096 0.000 1.101 93 T CB -0.035 68.801 68.868 -0.053 0.000 0.905 93 T HN 0.412 nan 8.240 nan 0.000 0.516 94 I N 3.926 124.371 120.570 -0.208 0.000 2.281 94 I HA 0.244 4.415 4.170 0.002 0.000 0.293 94 I C 0.999 176.967 176.117 -0.249 0.000 1.085 94 I CA -0.377 60.639 61.300 -0.473 0.000 1.257 94 I CB 0.057 37.596 38.000 -0.767 0.000 1.430 94 I HN 0.761 nan 8.210 nan 0.000 0.489 95 N N 2.859 121.309 118.700 -0.416 0.000 2.325 95 N HA 0.055 4.796 4.740 0.002 0.000 0.182 95 N C -0.138 175.112 175.510 -0.434 0.000 1.088 95 N CA 0.055 52.806 53.050 -0.498 0.000 0.879 95 N CB 0.442 38.291 38.487 -1.064 0.000 0.983 95 N HN 0.727 nan 8.380 nan 0.000 0.471 96 S N -1.646 113.722 115.700 -0.553 0.000 2.660 96 S HA 0.413 4.884 4.470 0.002 0.000 0.264 96 S C -2.212 171.966 174.600 -0.703 0.000 1.131 96 S CA -1.150 56.813 58.200 -0.394 0.000 0.846 96 S CB 0.951 64.104 63.200 -0.078 0.000 1.151 96 S HN 0.146 nan 8.310 nan 0.000 0.486 97 W N 1.232 122.465 121.300 -0.112 0.000 2.864 97 W HA 0.720 5.381 4.660 0.002 0.000 0.343 97 W C -0.097 176.433 176.519 0.018 0.000 1.109 97 W CA -0.391 56.892 57.345 -0.105 0.000 1.192 97 W CB 1.227 30.668 29.460 -0.031 0.000 1.426 97 W HN 0.925 nan 8.180 nan 0.000 0.529 98 H N 0.234 119.407 119.070 0.173 0.000 2.690 98 H HA 0.599 5.156 4.556 0.002 0.000 0.368 98 H C -0.400 174.960 175.328 0.053 0.000 1.150 98 H CA -1.269 54.849 56.048 0.116 0.000 1.174 98 H CB 1.388 31.185 29.762 0.058 0.000 1.684 98 H HN 0.417 nan 8.280 nan 0.000 0.538 99 I N 1.825 122.441 120.570 0.076 0.000 2.752 99 I HA -0.083 4.088 4.170 0.002 0.000 0.289 99 I C 0.570 176.721 176.117 0.057 0.000 1.197 99 I CA 0.141 61.331 61.300 -0.185 0.000 1.432 99 I CB -0.309 37.408 38.000 -0.472 0.000 1.359 99 I HN 0.625 nan 8.210 nan 0.000 0.571 100 Y N 4.857 125.062 120.300 -0.159 0.000 2.583 100 Y HA 0.585 5.136 4.550 0.002 0.000 0.270 100 Y C 1.098 176.987 175.900 -0.019 0.000 1.113 100 Y CA 0.607 58.684 58.100 -0.038 0.000 1.307 100 Y CB 0.262 38.688 38.460 -0.057 0.000 1.369 100 Y HN 0.632 nan 8.280 nan 0.000 0.506 101 G N 0.592 109.352 108.800 -0.066 0.000 2.660 101 G HA2 0.538 4.499 3.960 0.002 0.000 0.294 101 G HA3 0.538 4.499 3.960 0.002 0.000 0.294 101 G C -1.969 173.018 174.900 0.145 0.000 1.369 101 G CA -0.858 44.219 45.100 -0.038 0.000 0.912 101 G HN 0.060 nan 8.290 nan 0.000 0.479 102 K N 0.283 120.798 120.400 0.191 0.000 2.571 102 K HA 0.264 4.585 4.320 0.002 0.000 0.252 102 K C -0.777 175.974 176.600 0.252 0.000 0.956 102 K CA -0.577 55.816 56.287 0.177 0.000 0.822 102 K CB 1.811 34.361 32.500 0.083 0.000 1.286 102 K HN 0.548 nan 8.250 nan 0.000 0.439 103 D N 2.435 123.003 120.400 0.280 0.000 2.417 103 D HA -0.012 4.629 4.640 0.002 0.000 0.207 103 D C -0.250 176.147 176.300 0.162 0.000 1.075 103 D CA 0.033 54.207 54.000 0.289 0.000 0.851 103 D CB 0.084 41.154 40.800 0.448 0.000 0.976 103 D HN 0.621 nan 8.370 nan 0.000 0.505 104 N N 0.484 119.262 118.700 0.129 0.000 2.710 104 N HA -0.242 4.499 4.740 0.002 0.000 0.249 104 N C 1.128 176.686 175.510 0.080 0.000 1.059 104 N CA 0.737 53.850 53.050 0.105 0.000 0.720 104 N CB -1.148 37.400 38.487 0.102 0.000 0.983 104 N HN 0.466 nan 8.380 nan 0.000 0.544 105 A N -0.046 122.808 122.820 0.058 0.000 1.892 105 A HA -0.137 4.185 4.320 0.002 0.000 0.218 105 A C 2.148 179.732 177.584 -0.001 0.000 1.188 105 A CA 2.085 54.121 52.037 -0.001 0.000 0.631 105 A CB -0.271 18.698 19.000 -0.052 0.000 0.822 105 A HN 0.227 nan 8.150 nan 0.000 0.447 106 V N -0.707 119.231 119.914 0.039 0.000 3.129 106 V HA -0.113 4.008 4.120 0.002 0.000 0.259 106 V C 2.449 178.692 176.094 0.248 0.000 1.116 106 V CA 1.623 63.976 62.300 0.087 0.000 1.127 106 V CB -0.808 31.061 31.823 0.077 0.000 0.742 106 V HN 0.475 nan 8.190 nan 0.000 0.474 107 R N 0.216 120.824 120.500 0.180 0.000 2.055 107 R HA 0.029 4.370 4.340 0.002 0.000 0.228 107 R C 2.278 178.643 176.300 0.109 0.000 1.143 107 R CA 1.605 57.808 56.100 0.172 0.000 0.945 107 R CB -0.338 30.040 30.300 0.129 0.000 0.841 107 R HN 0.367 nan 8.270 nan 0.000 0.429 108 I N 0.115 120.728 120.570 0.070 0.000 2.361 108 I HA -0.163 4.009 4.170 0.002 0.000 0.251 108 I C 2.276 178.404 176.117 0.019 0.000 1.133 108 I CA 1.327 62.646 61.300 0.032 0.000 1.413 108 I CB -0.480 37.533 38.000 0.021 0.000 1.073 108 I HN 0.368 nan 8.210 nan 0.000 0.424 109 G N 0.025 108.845 108.800 0.033 0.000 2.559 109 G HA2 -0.218 3.743 3.960 0.002 0.000 0.216 109 G HA3 -0.218 3.743 3.960 0.002 0.000 0.216 109 G C 1.542 176.495 174.900 0.089 0.000 1.126 109 G CA 0.170 45.278 45.100 0.014 0.000 0.778 109 G HN 0.329 nan 8.290 nan 0.000 0.543 110 E N 0.743 121.000 120.200 0.096 0.000 2.274 110 E HA -0.109 4.242 4.350 0.002 0.000 0.194 110 E C 0.274 176.817 176.600 -0.095 0.000 0.996 110 E CA 0.915 57.252 56.400 -0.104 0.000 0.840 110 E CB 0.112 29.557 29.700 -0.424 0.000 0.772 110 E HN 0.391 nan 8.360 nan 0.000 0.491 111 D N -0.248 120.121 120.400 -0.052 0.000 3.007 111 D HA 0.204 4.845 4.640 0.002 0.000 0.363 111 D C -1.418 174.868 176.300 -0.024 0.000 1.474 111 D CA -0.181 53.790 54.000 -0.049 0.000 0.767 111 D CB 0.270 41.026 40.800 -0.074 0.000 1.227 111 D HN -0.161 nan 8.370 nan 0.000 0.471 112 S N -0.677 115.013 115.700 -0.017 0.000 2.625 112 S HA 0.345 4.816 4.470 0.002 0.000 0.271 112 S C -1.554 173.030 174.600 -0.026 0.000 1.161 112 S CA -0.872 57.324 58.200 -0.006 0.000 0.820 112 S CB 1.578 64.772 63.200 -0.010 0.000 1.137 112 S HN 0.011 nan 8.310 nan 0.000 0.470 113 D N 2.193 122.579 120.400 -0.023 0.000 2.524 113 D HA 0.372 5.013 4.640 0.002 0.000 0.222 113 D C -0.784 175.396 176.300 -0.200 0.000 1.142 113 D CA 0.116 54.048 54.000 -0.113 0.000 0.973 113 D CB 0.473 41.194 40.800 -0.131 0.000 1.025 113 D HN 0.092 nan 8.370 nan 0.000 0.519 114 V N 2.544 122.350 119.914 -0.179 0.000 2.427 114 V HA 0.296 4.417 4.120 0.002 0.000 0.286 114 V C 0.714 176.655 176.094 -0.254 0.000 1.034 114 V CA -0.848 61.315 62.300 -0.228 0.000 0.893 114 V CB 1.742 33.453 31.823 -0.185 0.000 0.982 114 V HN 0.274 nan 8.190 nan 0.000 0.452 115 L N 4.247 125.291 121.223 -0.298 0.000 2.452 115 L HA 0.323 4.664 4.340 0.002 0.000 0.267 115 L C 0.028 176.744 176.870 -0.256 0.000 1.188 115 L CA -0.213 54.468 54.840 -0.265 0.000 0.821 115 L CB 0.921 42.814 42.059 -0.277 0.000 1.102 115 L HN 0.335 nan 8.230 nan 0.000 0.470 116 V N 1.363 121.156 119.914 -0.203 0.000 2.546 116 V HA 0.408 4.529 4.120 0.002 0.000 0.284 116 V C 0.472 176.487 176.094 -0.132 0.000 1.050 116 V CA -0.108 62.076 62.300 -0.193 0.000 0.981 116 V CB 1.369 33.102 31.823 -0.150 0.000 0.990 116 V HN 1.028 nan 8.190 nan 0.000 0.474 117 T N 3.429 117.916 114.554 -0.113 0.000 2.716 117 T HA 0.828 5.179 4.350 0.002 0.000 0.286 117 T C -0.508 174.176 174.700 -0.026 0.000 1.052 117 T CA -0.961 61.104 62.100 -0.058 0.000 1.024 117 T CB 2.575 71.404 68.868 -0.065 0.000 1.349 117 T HN 0.582 nan 8.240 nan 0.000 0.525 118 R N -0.929 119.573 120.500 0.002 0.000 2.855 118 R HA 0.382 4.723 4.340 0.002 0.000 0.274 118 R C -1.391 174.927 176.300 0.030 0.000 0.997 118 R CA -0.797 55.294 56.100 -0.014 0.000 0.856 118 R CB 0.696 30.959 30.300 -0.062 0.000 1.378 118 R HN 0.840 nan 8.270 nan 0.000 0.462 119 E N 0.320 120.521 120.200 0.001 0.000 2.230 119 E HA -0.148 4.203 4.350 0.002 0.000 0.206 119 E C -2.500 174.212 176.600 0.187 0.000 1.309 119 E CA 0.605 57.087 56.400 0.136 0.000 0.697 119 E CB -1.125 28.689 29.700 0.189 0.000 1.146 119 E HN 0.227 nan 8.360 nan 0.000 0.363 120 P HA 0.256 nan 4.420 nan 0.000 0.276 120 P C -0.587 176.499 177.300 -0.356 0.000 1.244 120 P CA -0.111 62.930 63.100 -0.097 0.000 0.801 120 P CB 0.608 32.192 31.700 -0.193 0.000 1.006 121 Y N -1.948 117.941 120.300 -0.686 0.000 2.853 121 Y HA 0.715 5.266 4.550 0.002 0.000 0.326 121 Y C -1.364 174.214 175.900 -0.536 0.000 1.384 121 Y CA -1.494 56.002 58.100 -1.007 0.000 1.077 121 Y CB 0.090 38.312 38.460 -0.397 0.000 1.395 121 Y HN 0.128 nan 8.280 nan 0.000 0.451 122 V N 0.612 120.392 119.914 -0.223 0.000 3.001 122 V HA 0.831 4.952 4.120 0.002 0.000 0.314 122 V C -0.770 175.233 176.094 -0.152 0.000 1.099 122 V CA -0.538 61.588 62.300 -0.290 0.000 0.989 122 V CB 1.735 33.052 31.823 -0.843 0.000 1.040 122 V HN 0.866 nan 8.190 nan 0.000 0.434 123 S N 1.038 116.698 115.700 -0.067 0.000 2.543 123 S HA 0.529 5.001 4.470 0.002 0.000 0.273 123 S C -1.048 173.634 174.600 0.136 0.000 1.152 123 S CA -0.418 57.801 58.200 0.032 0.000 0.910 123 S CB 1.128 64.203 63.200 -0.209 0.000 1.105 123 S HN 0.830 nan 8.310 nan 0.000 0.465 124 c N 3.100 121.834 118.600 0.223 0.000 2.365 124 c HA 0.765 5.337 4.570 0.002 0.000 0.349 124 c C 0.029 174.202 174.090 0.139 0.000 1.191 124 c CA -0.627 55.834 56.329 0.220 0.000 2.114 124 c CB 0.836 43.555 42.510 0.348 0.000 2.367 124 c HN 0.856 nan 8.230 nan 0.000 0.530 125 D N 1.007 121.345 120.400 -0.104 0.000 2.384 125 D HA 0.366 5.007 4.640 0.002 0.000 0.250 125 D C -1.743 174.045 176.300 -0.853 0.000 1.029 125 D CA -1.687 51.986 54.000 -0.546 0.000 0.990 125 D CB 0.821 41.434 40.800 -0.312 0.000 1.175 125 D HN 0.140 nan 8.370 nan 0.000 0.532 126 P HA -0.085 nan 4.420 nan 0.000 0.219 126 P C -0.029 177.049 177.300 -0.369 0.000 1.146 126 P CA 1.297 63.733 63.100 -1.107 0.000 0.808 126 P CB 0.239 31.317 31.700 -1.037 0.000 0.779 127 D N -2.568 117.656 120.400 -0.293 0.000 2.469 127 D HA 0.058 4.699 4.640 0.002 0.000 0.213 127 D C 0.171 176.419 176.300 -0.086 0.000 1.135 127 D CA -0.167 53.754 54.000 -0.132 0.000 0.834 127 D CB -0.132 40.600 40.800 -0.114 0.000 1.009 127 D HN 0.280 nan 8.370 nan 0.000 0.507 128 E N -1.202 118.942 120.200 -0.093 0.000 2.390 128 E HA 0.511 4.862 4.350 0.002 0.000 0.280 128 E C -1.377 175.205 176.600 -0.031 0.000 0.992 128 E CA -1.081 55.286 56.400 -0.055 0.000 0.790 128 E CB 0.970 30.622 29.700 -0.080 0.000 1.248 128 E HN -0.030 nan 8.360 nan 0.000 0.447 129 c N 1.378 119.975 118.600 -0.005 0.000 2.370 129 c HA 0.706 5.278 4.570 0.002 0.000 0.354 129 c C 0.011 174.022 174.090 -0.132 0.000 1.218 129 c CA -0.484 55.849 56.329 0.008 0.000 2.154 129 c CB 0.207 42.793 42.510 0.126 0.000 2.391 129 c HN 0.645 nan 8.230 nan 0.000 0.540 130 R N 0.547 120.954 120.500 -0.154 0.000 2.808 130 R HA 0.603 4.944 4.340 0.002 0.000 0.272 130 R C -1.471 174.563 176.300 -0.443 0.000 0.995 130 R CA -0.630 55.244 56.100 -0.377 0.000 0.917 130 R CB 1.396 31.447 30.300 -0.416 0.000 1.217 130 R HN 0.460 nan 8.270 nan 0.000 0.471 131 F N 1.339 120.731 119.950 -0.931 0.000 2.385 131 F HA 0.417 4.945 4.527 0.002 0.000 0.336 131 F C -0.161 174.604 175.800 -1.725 0.000 1.100 131 F CA -0.787 56.475 58.000 -1.229 0.000 1.116 131 F CB 0.658 38.781 39.000 -1.462 0.000 1.166 131 F HN 0.306 nan 8.300 nan 0.000 0.511 132 Y N 0.399 120.044 120.300 -1.091 0.000 2.545 132 Y HA 0.753 5.304 4.550 0.002 0.000 0.348 132 Y C -0.102 175.474 175.900 -0.540 0.000 1.002 132 Y CA -1.126 56.434 58.100 -0.900 0.000 1.039 132 Y CB 2.052 39.768 38.460 -1.241 0.000 1.271 132 Y HN 0.703 nan 8.280 nan 0.000 0.467 133 A N 1.050 123.886 122.820 0.028 0.000 2.544 133 A HA 0.660 4.981 4.320 0.002 0.000 0.291 133 A C -2.571 175.108 177.584 0.158 0.000 1.055 133 A CA -0.709 51.426 52.037 0.163 0.000 0.651 133 A CB 0.885 20.071 19.000 0.311 0.000 1.296 133 A HN 0.454 nan 8.150 nan 0.000 0.431 134 L N 1.684 122.988 121.223 0.135 0.000 2.255 134 L HA 0.532 4.873 4.340 0.002 0.000 0.289 134 L C 1.078 177.988 176.870 0.067 0.000 1.046 134 L CA 0.246 55.150 54.840 0.107 0.000 0.816 134 L CB 0.698 42.835 42.059 0.130 0.000 1.197 134 L HN 0.790 nan 8.230 nan 0.000 0.427 135 S N 2.069 117.794 115.700 0.041 0.000 2.580 135 S HA 0.100 4.571 4.470 0.002 0.000 0.266 135 S C 0.863 175.482 174.600 0.031 0.000 1.354 135 S CA -0.044 58.157 58.200 0.001 0.000 1.008 135 S CB 0.584 63.772 63.200 -0.021 0.000 0.898 135 S HN 0.657 nan 8.310 nan 0.000 0.555 136 Q N 1.089 120.897 119.800 0.014 0.000 2.217 136 Q HA 0.203 4.544 4.340 0.002 0.000 0.217 136 Q C 0.986 177.026 176.000 0.066 0.000 0.844 136 Q CA 0.639 56.477 55.803 0.058 0.000 0.957 136 Q CB 0.830 29.595 28.738 0.045 0.000 1.127 136 Q HN 1.164 nan 8.270 nan 0.000 0.503 137 G N 1.924 110.735 108.800 0.017 0.000 2.212 137 G HA2 -0.212 3.750 3.960 0.002 0.000 0.255 137 G HA3 -0.212 3.750 3.960 0.002 0.000 0.255 137 G C -0.012 174.852 174.900 -0.060 0.000 1.062 137 G CA 0.641 45.739 45.100 -0.003 0.000 0.815 137 G HN 0.261 nan 8.290 nan 0.000 0.497 138 T N -1.200 113.315 114.554 -0.065 0.000 2.830 138 T HA 0.670 5.021 4.350 0.002 0.000 0.322 138 T C -0.003 174.639 174.700 -0.098 0.000 1.501 138 T CA -0.137 61.930 62.100 -0.056 0.000 1.036 138 T CB 1.596 70.464 68.868 -0.001 0.000 1.379 138 T HN 1.119 nan 8.240 nan 0.000 0.493 139 T N -0.838 113.659 114.554 -0.095 0.000 2.874 139 T HA 0.578 4.929 4.350 0.002 0.000 0.281 139 T C 1.638 176.234 174.700 -0.174 0.000 0.994 139 T CA -1.024 60.992 62.100 -0.141 0.000 1.015 139 T CB 0.404 69.203 68.868 -0.115 0.000 1.028 139 T HN 0.550 nan 8.240 nan 0.000 0.523 140 I N -0.437 119.976 120.570 -0.262 0.000 2.286 140 I HA -0.099 4.072 4.170 0.002 0.000 0.248 140 I C 2.629 178.583 176.117 -0.272 0.000 1.115 140 I CA 1.266 62.291 61.300 -0.458 0.000 1.392 140 I CB -0.358 37.280 38.000 -0.603 0.000 1.065 140 I HN 0.505 nan 8.210 nan 0.000 0.418 141 R N 1.178 121.622 120.500 -0.094 0.000 2.359 141 R HA 0.202 4.544 4.340 0.002 0.000 0.231 141 R C 0.532 176.843 176.300 0.019 0.000 0.913 141 R CA -0.076 56.037 56.100 0.022 0.000 1.075 141 R CB -0.024 30.306 30.300 0.049 0.000 1.087 141 R HN 0.272 nan 8.270 nan 0.000 0.515 142 G N -0.302 108.492 108.800 -0.010 0.000 2.476 142 G HA2 0.107 4.068 3.960 0.002 0.000 0.286 142 G HA3 0.107 4.068 3.960 0.002 0.000 0.286 142 G C -0.056 174.841 174.900 -0.004 0.000 1.177 142 G CA -0.571 44.531 45.100 0.003 0.000 0.870 142 G HN 0.201 nan 8.290 nan 0.000 0.528 143 K N -0.205 120.151 120.400 -0.073 0.000 2.360 143 K HA -0.070 4.251 4.320 0.002 0.000 0.201 143 K C 1.323 177.815 176.600 -0.180 0.000 1.046 143 K CA 0.806 57.011 56.287 -0.136 0.000 0.945 143 K CB 0.007 32.371 32.500 -0.228 0.000 0.750 143 K HN 0.545 nan 8.250 nan 0.000 0.464 144 H N -0.277 118.783 119.070 -0.017 0.000 2.543 144 H HA 0.046 4.604 4.556 0.002 0.000 0.269 144 H C 1.858 177.195 175.328 0.014 0.000 1.005 144 H CA 0.813 56.845 56.048 -0.027 0.000 1.146 144 H CB 0.245 29.959 29.762 -0.080 0.000 1.353 144 H HN 0.244 nan 8.280 nan 0.000 0.595 145 S N 0.454 116.224 115.700 0.117 0.000 2.447 145 S HA -0.137 4.334 4.470 0.002 0.000 0.233 145 S C 1.140 175.880 174.600 0.234 0.000 1.006 145 S CA 0.047 58.328 58.200 0.136 0.000 0.957 145 S CB -0.295 62.951 63.200 0.077 0.000 0.773 145 S HN 0.207 nan 8.310 nan 0.000 0.507 146 N N 1.998 120.825 118.700 0.212 0.000 2.416 146 N HA 0.366 5.108 4.740 0.002 0.000 0.265 146 N C 0.878 176.521 175.510 0.223 0.000 1.195 146 N CA 1.087 54.289 53.050 0.252 0.000 0.943 146 N CB 0.008 38.574 38.487 0.132 0.000 1.115 146 N HN 0.524 nan 8.380 nan 0.000 0.481 147 G N 2.060 111.016 108.800 0.260 0.000 2.192 147 G HA2 -0.259 3.702 3.960 0.002 0.000 0.193 147 G HA3 -0.259 3.702 3.960 0.002 0.000 0.193 147 G C 0.713 175.753 174.900 0.234 0.000 0.999 147 G CA 0.306 45.567 45.100 0.269 0.000 0.659 147 G HN 0.691 nan 8.290 nan 0.000 0.503 148 T N -0.591 114.066 114.554 0.172 0.000 3.215 148 T HA 0.309 4.661 4.350 0.002 0.000 0.254 148 T C 2.109 176.833 174.700 0.040 0.000 1.149 148 T CA 0.766 62.943 62.100 0.129 0.000 1.042 148 T CB 0.174 69.118 68.868 0.126 0.000 0.966 148 T HN 0.501 nan 8.240 nan 0.000 0.534 149 I N 0.721 121.252 120.570 -0.066 0.000 2.394 149 I HA -0.091 4.080 4.170 0.002 0.000 0.251 149 I C 0.644 176.626 176.117 -0.225 0.000 1.136 149 I CA 0.740 61.928 61.300 -0.187 0.000 1.425 149 I CB -0.105 37.721 38.000 -0.290 0.000 1.079 149 I HN 0.329 nan 8.210 nan 0.000 0.425 150 H N 1.683 120.761 119.070 0.013 0.000 2.815 150 H HA 0.001 4.558 4.556 0.002 0.000 0.350 150 H C 0.334 175.652 175.328 -0.018 0.000 1.080 150 H CA 0.116 56.160 56.048 -0.007 0.000 1.433 150 H CB 0.876 30.641 29.762 0.005 0.000 1.432 150 H HN 0.244 nan 8.280 nan 0.000 0.592 151 D N 2.252 122.679 120.400 0.045 0.000 2.289 151 D HA 0.004 4.645 4.640 0.002 0.000 0.207 151 D C 0.393 176.664 176.300 -0.049 0.000 0.966 151 D CA 0.967 54.961 54.000 -0.009 0.000 0.868 151 D CB 0.752 41.525 40.800 -0.045 0.000 0.943 151 D HN 0.440 nan 8.370 nan 0.000 0.514 152 R N -0.400 120.009 120.500 -0.153 0.000 2.686 152 R HA 0.548 4.889 4.340 0.002 0.000 0.283 152 R C -0.567 175.645 176.300 -0.147 0.000 0.978 152 R CA -0.479 55.414 56.100 -0.345 0.000 0.897 152 R CB 2.547 32.277 30.300 -0.950 0.000 1.192 152 R HN -0.008 nan 8.270 nan 0.000 0.457 153 S N 0.653 116.340 115.700 -0.021 0.000 2.688 153 S HA 0.038 4.510 4.470 0.002 0.000 0.269 153 S C -0.455 174.073 174.600 -0.120 0.000 1.060 153 S CA -0.935 57.226 58.200 -0.065 0.000 0.844 153 S CB 1.148 64.351 63.200 0.004 0.000 1.095 153 S HN 0.546 nan 8.310 nan 0.000 0.466 154 Q N -0.331 119.172 119.800 -0.494 0.000 2.444 154 Q HA 0.262 4.603 4.340 0.002 0.000 0.206 154 Q C 0.168 175.829 176.000 -0.565 0.000 0.948 154 Q CA 0.979 56.474 55.803 -0.513 0.000 0.946 154 Q CB -0.408 28.009 28.738 -0.535 0.000 1.027 154 Q HN 0.730 nan 8.270 nan 0.000 0.513 155 Y N -0.445 119.886 120.300 0.051 0.000 2.457 155 Y HA 0.245 4.796 4.550 0.002 0.000 0.263 155 Y C 0.337 176.251 175.900 0.023 0.000 1.164 155 Y CA -0.433 57.677 58.100 0.017 0.000 1.274 155 Y CB 0.162 38.618 38.460 -0.008 0.000 1.097 155 Y HN -0.117 nan 8.280 nan 0.000 0.523 156 R N 1.252 121.812 120.500 0.101 0.000 2.490 156 R HA 0.711 5.052 4.340 0.002 0.000 0.278 156 R C -0.414 175.916 176.300 0.051 0.000 1.069 156 R CA -0.213 55.945 56.100 0.097 0.000 1.080 156 R CB 0.962 31.350 30.300 0.145 0.000 1.030 156 R HN 0.151 nan 8.270 nan 0.000 0.491 157 A N 2.019 124.859 122.820 0.033 0.000 2.594 157 A HA 0.358 4.679 4.320 0.002 0.000 0.295 157 A C -1.570 176.016 177.584 0.003 0.000 1.071 157 A CA -0.793 51.240 52.037 -0.008 0.000 0.685 157 A CB 1.433 20.414 19.000 -0.031 0.000 1.285 157 A HN 0.533 nan 8.150 nan 0.000 0.405 158 L N 2.673 123.883 121.223 -0.021 0.000 2.360 158 L HA 0.695 5.036 4.340 0.002 0.000 0.276 158 L C -0.275 176.593 176.870 -0.004 0.000 1.121 158 L CA 0.206 55.055 54.840 0.015 0.000 0.845 158 L CB 0.015 42.080 42.059 0.011 0.000 1.143 158 L HN 0.578 nan 8.230 nan 0.000 0.452 159 I N 1.868 122.464 120.570 0.044 0.000 2.828 159 I HA 0.853 5.024 4.170 0.002 0.000 0.302 159 I C -0.579 175.535 176.117 -0.005 0.000 1.101 159 I CA -0.613 60.709 61.300 0.035 0.000 1.031 159 I CB 2.276 40.322 38.000 0.077 0.000 1.231 159 I HN 0.632 nan 8.210 nan 0.000 0.427 160 S N 2.897 118.510 115.700 -0.145 0.000 2.548 160 S HA 0.832 5.303 4.470 0.002 0.000 0.286 160 S C -1.302 173.218 174.600 -0.134 0.000 1.098 160 S CA -0.620 57.262 58.200 -0.530 0.000 0.930 160 S CB 1.289 63.837 63.200 -1.086 0.000 1.070 160 S HN 0.988 nan 8.310 nan 0.000 0.480 161 W N -0.295 120.792 121.300 -0.355 0.000 3.029 161 W HA 0.791 5.452 4.660 0.002 0.000 0.339 161 W C -3.463 172.910 176.519 -0.243 0.000 1.198 161 W CA -2.632 54.575 57.345 -0.230 0.000 1.148 161 W CB -0.455 28.916 29.460 -0.148 0.000 1.451 161 W HN 0.452 nan 8.180 nan 0.000 0.564 162 P HA -0.002 nan 4.420 nan 0.000 0.266 162 P C -0.297 176.801 177.300 -0.336 0.000 1.195 162 P CA -0.079 62.908 63.100 -0.189 0.000 0.768 162 P CB 0.486 32.131 31.700 -0.092 0.000 0.838 163 L N 3.251 124.181 121.223 -0.489 0.000 2.584 163 L HA -0.011 4.330 4.340 0.002 0.000 0.272 163 L C 0.532 177.024 176.870 -0.631 0.000 1.195 163 L CA 1.290 55.636 54.840 -0.824 0.000 0.920 163 L CB -0.809 40.868 42.059 -0.637 0.000 1.173 163 L HN 0.512 nan 8.230 nan 0.000 0.489 164 S N 1.535 116.757 115.700 -0.798 0.000 3.315 164 S HA -0.170 4.301 4.470 0.002 0.000 0.283 164 S C 0.465 175.103 174.600 0.064 0.000 1.279 164 S CA 1.003 59.095 58.200 -0.179 0.000 0.984 164 S CB -1.452 61.638 63.200 -0.182 0.000 1.184 164 S HN 0.814 nan 8.310 nan 0.000 0.653 165 S N 2.141 117.918 115.700 0.129 0.000 2.687 165 S HA 0.663 5.134 4.470 0.002 0.000 0.283 165 S C -2.256 172.502 174.600 0.262 0.000 1.170 165 S CA -1.058 57.251 58.200 0.181 0.000 1.008 165 S CB 1.432 64.722 63.200 0.151 0.000 1.026 165 S HN 0.286 nan 8.310 nan 0.000 0.541 166 P HA 0.320 nan 4.420 nan 0.000 0.284 166 P C -2.932 173.998 177.300 -0.615 0.000 1.258 166 P CA -2.366 60.627 63.100 -0.178 0.000 0.824 166 P CB 0.243 31.873 31.700 -0.117 0.000 1.038 167 P HA 0.064 nan 4.420 nan 0.000 0.267 167 P C 0.157 177.083 177.300 -0.623 0.000 1.328 167 P CA 0.535 62.841 63.100 -1.324 0.000 0.990 167 P CB 0.031 30.741 31.700 -1.650 0.000 1.168 168 T N 2.678 116.972 114.554 -0.432 0.000 2.983 168 T HA 0.092 4.443 4.350 0.002 0.000 0.225 168 T C 0.447 174.945 174.700 -0.336 0.000 0.929 168 T CA 0.028 61.944 62.100 -0.308 0.000 1.413 168 T CB -0.567 68.196 68.868 -0.174 0.000 2.852 168 T HN 0.191 nan 8.240 nan 0.000 0.430 169 Y N 1.611 121.869 120.300 -0.069 0.000 4.468 169 Y HA -0.329 4.222 4.550 0.002 0.000 0.286 169 Y C 1.426 177.297 175.900 -0.048 0.000 0.913 169 Y CA 1.754 59.823 58.100 -0.052 0.000 2.313 169 Y CB -1.901 36.531 38.460 -0.047 0.000 1.337 169 Y HN 0.678 nan 8.280 nan 0.000 0.539 170 N N -1.670 117.041 118.700 0.018 0.000 2.197 170 N HA 0.228 4.969 4.740 0.002 0.000 0.228 170 N C -0.561 174.957 175.510 0.013 0.000 1.212 170 N CA 0.176 53.239 53.050 0.021 0.000 0.883 170 N CB 0.546 39.049 38.487 0.026 0.000 1.107 170 N HN 0.040 nan 8.380 nan 0.000 0.519 171 S N 0.650 116.339 115.700 -0.019 0.000 2.541 171 S HA 0.295 4.766 4.470 0.002 0.000 0.283 171 S C -0.531 174.060 174.600 -0.016 0.000 1.196 171 S CA -0.768 57.433 58.200 0.003 0.000 1.062 171 S CB 1.849 65.019 63.200 -0.050 0.000 1.009 171 S HN 0.264 nan 8.310 nan 0.000 0.502 172 R N 2.103 122.588 120.500 -0.025 0.000 2.294 172 R HA 0.467 4.808 4.340 0.002 0.000 0.319 172 R C -1.246 175.015 176.300 -0.065 0.000 0.984 172 R CA -0.424 55.645 56.100 -0.052 0.000 0.861 172 R CB 0.710 30.967 30.300 -0.070 0.000 1.104 172 R HN 0.466 nan 8.270 nan 0.000 0.451 173 V N 4.980 124.849 119.914 -0.075 0.000 2.461 173 V HA 0.076 4.197 4.120 0.002 0.000 0.275 173 V C 0.888 176.881 176.094 -0.168 0.000 1.047 173 V CA -0.170 62.068 62.300 -0.103 0.000 0.955 173 V CB 1.528 33.294 31.823 -0.095 0.000 0.988 173 V HN 0.840 nan 8.190 nan 0.000 0.471 174 E N 2.485 122.566 120.200 -0.200 0.000 2.127 174 E HA 0.113 4.464 4.350 0.002 0.000 0.191 174 E C 0.427 176.642 176.600 -0.641 0.000 0.964 174 E CA 0.985 57.206 56.400 -0.299 0.000 0.832 174 E CB 0.497 30.108 29.700 -0.149 0.000 0.790 174 E HN 0.920 nan 8.360 nan 0.000 0.465 175 c N -0.990 117.287 118.600 -0.539 0.000 3.197 175 c HA 0.487 5.058 4.570 0.002 0.000 0.343 175 c C -0.951 172.969 174.090 -0.284 0.000 1.291 175 c CA -1.342 54.592 56.329 -0.657 0.000 1.191 175 c CB 0.505 42.515 42.510 -0.833 0.000 1.444 175 c HN 0.035 nan 8.230 nan 0.000 0.468 176 I N 2.552 123.018 120.570 -0.173 0.000 2.331 176 I HA 0.766 4.937 4.170 0.002 0.000 0.292 176 I C 0.813 176.859 176.117 -0.118 0.000 0.998 176 I CA 1.186 62.427 61.300 -0.099 0.000 1.267 176 I CB 0.663 38.635 38.000 -0.047 0.000 1.386 176 I HN 1.397 nan 8.210 nan 0.000 0.476 177 G N 6.758 115.486 108.800 -0.120 0.000 2.316 177 G HA2 0.148 4.110 3.960 0.002 0.000 0.296 177 G HA3 0.148 4.110 3.960 0.002 0.000 0.296 177 G C -0.674 174.167 174.900 -0.097 0.000 1.399 177 G CA -0.689 44.265 45.100 -0.243 0.000 0.833 177 G HN 0.619 nan 8.290 nan 0.000 0.565 178 W N 0.037 121.341 121.300 0.008 0.000 3.132 178 W HA 0.604 5.265 4.660 0.002 0.000 0.364 178 W C 0.030 176.572 176.519 0.039 0.000 1.129 178 W CA 0.110 57.467 57.345 0.020 0.000 1.815 178 W CB 0.276 29.741 29.460 0.009 0.000 1.099 178 W HN 0.683 nan 8.180 nan 0.000 0.605 179 S N 1.442 117.245 115.700 0.172 0.000 2.541 179 S HA 0.628 5.099 4.470 0.002 0.000 0.271 179 S C -0.692 173.929 174.600 0.034 0.000 1.133 179 S CA -0.092 58.212 58.200 0.175 0.000 0.876 179 S CB 1.761 65.102 63.200 0.235 0.000 1.105 179 S HN 0.248 nan 8.310 nan 0.000 0.470 180 S N 1.579 117.303 115.700 0.040 0.000 2.595 180 S HA 0.806 5.277 4.470 0.002 0.000 0.270 180 S C -0.947 173.615 174.600 -0.063 0.000 1.145 180 S CA -0.497 57.710 58.200 0.011 0.000 0.825 180 S CB 1.476 64.728 63.200 0.086 0.000 1.107 180 S HN 0.956 nan 8.310 nan 0.000 0.461 181 T N -0.047 114.456 114.554 -0.084 0.000 2.840 181 T HA 0.771 5.122 4.350 0.002 0.000 0.317 181 T C -1.773 172.886 174.700 -0.069 0.000 1.401 181 T CA -0.007 61.977 62.100 -0.192 0.000 1.028 181 T CB 1.564 70.284 68.868 -0.247 0.000 1.317 181 T HN 1.538 nan 8.240 nan 0.000 0.495 182 S N 0.800 116.465 115.700 -0.058 0.000 2.542 182 S HA 0.741 5.212 4.470 0.002 0.000 0.276 182 S C -1.299 173.287 174.600 -0.023 0.000 1.148 182 S CA -0.365 57.814 58.200 -0.035 0.000 0.886 182 S CB 0.231 63.388 63.200 -0.072 0.000 1.109 182 S HN 1.413 nan 8.310 nan 0.000 0.458 183 c N 2.856 121.468 118.600 0.020 0.000 3.239 183 c HA 0.688 5.259 4.570 0.002 0.000 0.329 183 c C -0.999 173.179 174.090 0.148 0.000 1.252 183 c CA -0.901 55.489 56.329 0.102 0.000 1.323 183 c CB 0.955 43.532 42.510 0.112 0.000 1.663 183 c HN 0.998 nan 8.230 nan 0.000 0.487 184 H N 1.796 120.976 119.070 0.183 0.000 2.489 184 H HA 0.322 4.879 4.556 0.002 0.000 0.322 184 H C 0.089 175.613 175.328 0.326 0.000 1.091 184 H CA 0.583 56.737 56.048 0.176 0.000 1.291 184 H CB 1.776 31.553 29.762 0.026 0.000 1.436 184 H HN 0.944 nan 8.280 nan 0.000 0.480 185 D N 2.393 122.940 120.400 0.245 0.000 2.339 185 D HA 0.102 4.743 4.640 0.002 0.000 0.217 185 D C 1.472 178.169 176.300 0.663 0.000 1.050 185 D CA 0.611 54.875 54.000 0.441 0.000 0.856 185 D CB 0.341 41.352 40.800 0.352 0.000 0.922 185 D HN 0.848 nan 8.370 nan 0.000 0.518 186 G N 0.287 109.592 108.800 0.842 0.000 2.259 186 G HA2 -0.315 3.646 3.960 0.002 0.000 0.217 186 G HA3 -0.315 3.646 3.960 0.002 0.000 0.217 186 G C 1.202 176.365 174.900 0.438 0.000 1.001 186 G CA 0.284 45.785 45.100 0.668 0.000 0.627 186 G HN 0.407 nan 8.290 nan 0.000 0.501 187 K N -0.656 119.963 120.400 0.365 0.000 2.172 187 K HA 0.372 4.693 4.320 0.002 0.000 0.203 187 K C 1.041 177.681 176.600 0.068 0.000 1.040 187 K CA 1.303 57.690 56.287 0.166 0.000 0.974 187 K CB 0.469 33.019 32.500 0.082 0.000 0.857 187 K HN 0.344 nan 8.250 nan 0.000 0.464 188 T N -0.625 113.819 114.554 -0.184 0.000 2.671 188 T HA 0.326 4.677 4.350 0.002 0.000 0.300 188 T C -1.806 172.443 174.700 -0.752 0.000 1.238 188 T CA -0.806 60.995 62.100 -0.497 0.000 1.020 188 T CB 1.666 70.281 68.868 -0.422 0.000 1.503 188 T HN 0.095 nan 8.240 nan 0.000 0.497 189 R N 1.482 121.653 120.500 -0.549 0.000 2.474 189 R HA 0.710 5.051 4.340 0.002 0.000 0.295 189 R C -0.559 175.663 176.300 -0.130 0.000 0.980 189 R CA -0.632 55.296 56.100 -0.286 0.000 0.934 189 R CB 1.170 31.398 30.300 -0.120 0.000 1.101 189 R HN 0.701 nan 8.270 nan 0.000 0.469 190 M N 2.975 122.594 119.600 0.031 0.000 2.294 190 M HA 0.374 4.855 4.480 0.002 0.000 0.335 190 M C -1.403 174.927 176.300 0.050 0.000 1.079 190 M CA -0.173 55.203 55.300 0.127 0.000 0.982 190 M CB 1.846 34.531 32.600 0.142 0.000 1.651 190 M HN 0.631 nan 8.290 nan 0.000 0.437 191 S N 5.172 120.918 115.700 0.076 0.000 2.547 191 S HA 0.669 5.140 4.470 0.002 0.000 0.281 191 S C -1.009 173.623 174.600 0.055 0.000 1.118 191 S CA -0.654 57.562 58.200 0.028 0.000 0.947 191 S CB 1.671 64.862 63.200 -0.015 0.000 1.053 191 S HN 0.709 nan 8.310 nan 0.000 0.482 192 I N 2.117 122.688 120.570 0.003 0.000 2.410 192 I HA 0.433 4.604 4.170 0.002 0.000 0.286 192 I C -0.722 175.396 176.117 0.001 0.000 1.009 192 I CA -0.350 60.967 61.300 0.028 0.000 1.111 192 I CB 1.279 39.273 38.000 -0.009 0.000 1.262 192 I HN 0.497 nan 8.210 nan 0.000 0.443 193 c N 6.679 125.279 118.600 0.000 0.000 2.529 193 c HA 0.672 5.244 4.570 0.002 0.000 0.329 193 c C -0.031 173.987 174.090 -0.119 0.000 1.194 193 c CA -0.591 55.689 56.329 -0.081 0.000 1.779 193 c CB 1.575 44.014 42.510 -0.118 0.000 2.322 193 c HN 0.551 nan 8.230 nan 0.000 0.500 194 I N 2.596 122.990 120.570 -0.294 0.000 2.498 194 I HA 0.574 4.745 4.170 0.002 0.000 0.290 194 I C -0.061 175.474 176.117 -0.970 0.000 1.032 194 I CA 0.251 61.249 61.300 -0.503 0.000 1.073 194 I CB 1.869 39.564 38.000 -0.509 0.000 1.251 194 I HN 0.802 nan 8.210 nan 0.000 0.426 195 S N 3.460 118.700 115.700 -0.766 0.000 2.588 195 S HA 1.021 5.492 4.470 0.002 0.000 0.275 195 S C -0.539 173.949 174.600 -0.187 0.000 1.130 195 S CA -0.530 57.272 58.200 -0.665 0.000 0.855 195 S CB 2.503 65.530 63.200 -0.289 0.000 1.116 195 S HN 1.261 nan 8.310 nan 0.000 0.472 196 G N 0.490 109.417 108.800 0.212 0.000 2.361 196 G HA2 0.440 4.401 3.960 0.002 0.000 0.305 196 G HA3 0.440 4.401 3.960 0.002 0.000 0.305 196 G C -3.650 171.444 174.900 0.323 0.000 1.367 196 G CA -0.763 44.480 45.100 0.238 0.000 0.951 196 G HN 0.738 nan 8.290 nan 0.000 0.615 197 P HA 0.230 nan 4.420 nan 0.000 0.271 197 P C 0.729 178.083 177.300 0.090 0.000 1.233 197 P CA -0.511 62.637 63.100 0.080 0.000 0.789 197 P CB 0.547 32.269 31.700 0.037 0.000 0.951 198 N N 1.395 120.097 118.700 0.003 0.000 2.149 198 N HA -0.159 4.582 4.740 0.002 0.000 0.188 198 N C 1.036 176.546 175.510 0.000 0.000 1.019 198 N CA 1.360 54.395 53.050 -0.024 0.000 0.857 198 N CB -0.687 37.756 38.487 -0.073 0.000 0.997 198 N HN 0.555 nan 8.380 nan 0.000 0.426 199 N N -0.746 117.953 118.700 -0.002 0.000 2.268 199 N HA 0.035 4.776 4.740 0.002 0.000 0.204 199 N C -0.372 175.138 175.510 -0.001 0.000 1.124 199 N CA 0.160 53.204 53.050 -0.009 0.000 0.838 199 N CB 0.105 38.585 38.487 -0.012 0.000 0.994 199 N HN -0.067 nan 8.380 nan 0.000 0.489 200 N N -0.240 118.471 118.700 0.018 0.000 2.528 200 N HA 0.247 4.988 4.740 0.002 0.000 0.266 200 N C -1.311 174.216 175.510 0.027 0.000 1.528 200 N CA -0.147 52.912 53.050 0.015 0.000 0.959 200 N CB 0.868 39.365 38.487 0.015 0.000 1.430 200 N HN 0.357 nan 8.380 nan 0.000 0.511 201 A N 0.189 123.030 122.820 0.035 0.000 2.257 201 A HA 0.850 5.171 4.320 0.002 0.000 0.289 201 A C 0.139 177.692 177.584 -0.052 0.000 1.095 201 A CA -0.104 51.952 52.037 0.032 0.000 0.836 201 A CB 0.516 19.599 19.000 0.139 0.000 1.111 201 A HN 0.304 nan 8.150 nan 0.000 0.497 202 S N -1.323 114.319 115.700 -0.097 0.000 2.550 202 S HA 0.758 5.229 4.470 0.002 0.000 0.270 202 S C -0.669 173.851 174.600 -0.133 0.000 1.145 202 S CA -0.149 57.990 58.200 -0.101 0.000 0.852 202 S CB 1.423 64.587 63.200 -0.061 0.000 1.119 202 S HN 1.923 nan 8.310 nan 0.000 0.465 203 A N 0.854 123.612 122.820 -0.104 0.000 2.330 203 A HA 0.866 5.187 4.320 0.002 0.000 0.327 203 A C -0.561 177.013 177.584 -0.017 0.000 1.155 203 A CA -0.951 51.050 52.037 -0.060 0.000 0.803 203 A CB 1.320 20.302 19.000 -0.029 0.000 1.208 203 A HN 1.696 nan 8.150 nan 0.000 0.477 204 V N 3.677 123.618 119.914 0.044 0.000 2.588 204 V HA 0.681 4.802 4.120 0.002 0.000 0.304 204 V C -1.341 174.858 176.094 0.176 0.000 1.042 204 V CA -0.703 61.636 62.300 0.066 0.000 0.877 204 V CB 1.366 33.220 31.823 0.051 0.000 0.996 204 V HN 0.674 nan 8.190 nan 0.000 0.425 205 I N 7.442 128.048 120.570 0.060 0.000 2.297 205 I HA 0.403 4.574 4.170 0.002 0.000 0.291 205 I C -0.602 175.555 176.117 0.067 0.000 1.033 205 I CA 0.169 61.491 61.300 0.036 0.000 1.253 205 I CB 0.884 38.813 38.000 -0.117 0.000 1.396 205 I HN 0.607 nan 8.210 nan 0.000 0.476 206 W N 7.066 128.347 121.300 -0.031 0.000 2.351 206 W HA 0.432 5.093 4.660 0.002 0.000 0.311 206 W C -0.521 176.042 176.519 0.073 0.000 1.168 206 W CA -0.365 56.988 57.345 0.013 0.000 1.200 206 W CB 0.615 30.070 29.460 -0.008 0.000 1.221 206 W HN 0.303 nan 8.180 nan 0.000 0.519 207 Y N 3.819 124.184 120.300 0.109 0.000 2.386 207 Y HA 0.246 4.797 4.550 0.002 0.000 0.334 207 Y C 0.215 176.156 175.900 0.068 0.000 1.002 207 Y CA -1.730 56.408 58.100 0.063 0.000 1.068 207 Y CB 1.114 39.590 38.460 0.027 0.000 1.203 207 Y HN 0.570 nan 8.280 nan 0.000 0.443 208 N N 4.688 123.113 118.700 -0.459 0.000 2.696 208 N HA -0.241 4.500 4.740 0.002 0.000 0.256 208 N C -0.162 175.320 175.510 -0.047 0.000 1.031 208 N CA 1.408 54.283 53.050 -0.290 0.000 0.730 208 N CB -0.497 37.797 38.487 -0.321 0.000 0.894 208 N HN 0.900 nan 8.380 nan 0.000 0.544 209 R N -2.102 118.431 120.500 0.056 0.000 3.826 209 R HA -0.269 4.073 4.340 0.002 0.000 0.295 209 R C -0.467 176.039 176.300 0.344 0.000 1.200 209 R CA 1.535 57.761 56.100 0.210 0.000 0.818 209 R CB -1.382 28.985 30.300 0.111 0.000 1.216 209 R HN 0.611 nan 8.270 nan 0.000 0.513 210 R N 0.272 120.902 120.500 0.216 0.000 2.686 210 R HA 0.348 4.689 4.340 0.002 0.000 0.283 210 R C -2.474 173.502 176.300 -0.539 0.000 0.978 210 R CA -2.083 53.960 56.100 -0.094 0.000 0.897 210 R CB 2.061 32.325 30.300 -0.061 0.000 1.192 210 R HN -0.151 nan 8.270 nan 0.000 0.457 211 P HA -0.026 nan 4.420 nan 0.000 0.264 211 P C -0.105 176.932 177.300 -0.439 0.000 1.193 211 P CA 0.193 62.669 63.100 -1.040 0.000 0.763 211 P CB 1.086 32.226 31.700 -0.934 0.000 0.810 212 V N 2.292 122.041 119.914 -0.276 0.000 3.102 212 V HA 0.142 4.263 4.120 0.002 0.000 0.225 212 V C 0.899 176.952 176.094 -0.069 0.000 1.301 212 V CA 1.121 63.353 62.300 -0.112 0.000 1.308 212 V CB 0.141 31.950 31.823 -0.023 0.000 1.129 212 V HN 0.474 nan 8.190 nan 0.000 0.502 213 T N 0.976 115.505 114.554 -0.042 0.000 2.908 213 T HA 0.738 5.090 4.350 0.002 0.000 0.290 213 T C -1.285 173.409 174.700 -0.010 0.000 1.034 213 T CA -0.337 61.768 62.100 0.008 0.000 1.010 213 T CB 2.405 71.334 68.868 0.102 0.000 1.068 213 T HN 0.247 nan 8.240 nan 0.000 0.481 214 E N 1.123 121.321 120.200 -0.004 0.000 2.292 214 E HA 0.674 5.025 4.350 0.002 0.000 0.272 214 E C -1.010 175.575 176.600 -0.025 0.000 0.881 214 E CA -0.483 55.904 56.400 -0.022 0.000 0.754 214 E CB 1.898 31.581 29.700 -0.028 0.000 1.201 214 E HN 0.453 nan 8.360 nan 0.000 0.425 215 I N 1.352 121.886 120.570 -0.061 0.000 2.785 215 I HA 0.450 4.622 4.170 0.002 0.000 0.302 215 I C -0.317 175.766 176.117 -0.058 0.000 1.069 215 I CA -0.941 60.309 61.300 -0.084 0.000 1.045 215 I CB 2.040 39.894 38.000 -0.244 0.000 1.236 215 I HN 0.371 nan 8.210 nan 0.000 0.429 216 N N 1.419 120.115 118.700 -0.008 0.000 2.402 216 N HA 0.261 5.003 4.740 0.002 0.000 0.294 216 N C -0.718 174.808 175.510 0.026 0.000 1.203 216 N CA -0.314 52.733 53.050 -0.005 0.000 0.838 216 N CB 2.210 40.705 38.487 0.014 0.000 1.306 216 N HN 0.560 nan 8.380 nan 0.000 0.510 217 T N 0.967 115.487 114.554 -0.056 0.000 2.934 217 T HA 0.005 4.356 4.350 0.002 0.000 0.306 217 T C 0.918 175.612 174.700 -0.009 0.000 1.042 217 T CA 0.425 62.423 62.100 -0.170 0.000 1.145 217 T CB 0.011 68.793 68.868 -0.143 0.000 0.982 217 T HN 0.623 nan 8.240 nan 0.000 0.544 218 W N 3.472 124.724 121.300 -0.080 0.000 2.792 218 W HA 0.550 5.211 4.660 0.002 0.000 0.262 218 W C 1.591 178.087 176.519 -0.039 0.000 1.212 218 W CA 0.178 57.480 57.345 -0.071 0.000 1.433 218 W CB -0.136 29.253 29.460 -0.119 0.000 1.004 218 W HN 0.647 nan 8.180 nan 0.000 0.608 219 A N 0.738 123.460 122.820 -0.163 0.000 2.390 219 A HA 0.384 4.705 4.320 0.002 0.000 0.232 219 A C 1.193 178.724 177.584 -0.088 0.000 1.233 219 A CA -0.187 51.817 52.037 -0.055 0.000 0.907 219 A CB -0.349 18.619 19.000 -0.054 0.000 0.967 219 A HN 0.228 nan 8.150 nan 0.000 0.512 220 R N -0.456 119.969 120.500 -0.126 0.000 3.656 220 R HA -0.144 4.198 4.340 0.002 0.000 0.297 220 R C -0.466 175.793 176.300 -0.068 0.000 1.166 220 R CA 1.049 57.102 56.100 -0.078 0.000 0.799 220 R CB -2.429 27.851 30.300 -0.034 0.000 1.285 220 R HN 0.654 nan 8.270 nan 0.000 0.477 221 N N 0.687 119.329 118.700 -0.096 0.000 2.747 221 N HA 0.142 4.883 4.740 0.002 0.000 0.262 221 N C -0.321 175.145 175.510 -0.074 0.000 1.261 221 N CA -0.415 52.593 53.050 -0.070 0.000 0.809 221 N CB 0.656 39.108 38.487 -0.059 0.000 1.450 221 N HN 0.213 nan 8.380 nan 0.000 0.560 222 I N 1.948 122.495 120.570 -0.038 0.000 6.382 222 I HA -0.311 3.860 4.170 0.002 0.000 0.126 222 I C -0.023 176.118 176.117 0.040 0.000 1.458 222 I CA 0.283 61.599 61.300 0.025 0.000 2.495 222 I CB -0.632 37.341 38.000 -0.046 0.000 2.764 222 I HN 0.502 nan 8.210 nan 0.000 0.289 223 L N 7.722 128.962 121.223 0.028 0.000 2.530 223 L HA 0.262 4.603 4.340 0.002 0.000 0.273 223 L C 0.565 177.497 176.870 0.103 0.000 1.141 223 L CA 0.660 55.430 54.840 -0.117 0.000 0.905 223 L CB 0.132 42.046 42.059 -0.242 0.000 1.202 223 L HN 0.434 nan 8.230 nan 0.000 0.473 224 R N 2.702 123.271 120.500 0.116 0.000 2.912 224 R HA 0.869 5.210 4.340 0.002 0.000 0.262 224 R C -0.186 176.197 176.300 0.139 0.000 1.057 224 R CA -0.653 55.559 56.100 0.188 0.000 0.981 224 R CB 1.051 31.469 30.300 0.198 0.000 1.201 224 R HN 0.479 nan 8.270 nan 0.000 0.484 225 T N -1.929 112.654 114.554 0.048 0.000 2.550 225 T HA 0.192 4.543 4.350 0.002 0.000 0.256 225 T C 0.290 174.918 174.700 -0.119 0.000 0.866 225 T CA -0.390 61.629 62.100 -0.136 0.000 1.163 225 T CB 0.810 69.442 68.868 -0.393 0.000 1.460 225 T HN 0.552 nan 8.240 nan 0.000 0.498 226 Q N 0.018 119.700 119.800 -0.197 0.000 2.079 226 Q HA -0.011 4.331 4.340 0.002 0.000 0.200 226 Q C -0.174 175.747 176.000 -0.131 0.000 0.974 226 Q CA 1.283 56.984 55.803 -0.171 0.000 0.840 226 Q CB 0.042 28.645 28.738 -0.225 0.000 0.898 226 Q HN 0.599 nan 8.270 nan 0.000 0.430 227 E N -0.284 119.828 120.200 -0.147 0.000 2.868 227 E HA -0.151 4.201 4.350 0.002 0.000 0.278 227 E C -0.668 175.717 176.600 -0.358 0.000 1.009 227 E CA 1.220 57.555 56.400 -0.108 0.000 0.856 227 E CB -2.115 27.663 29.700 0.131 0.000 1.428 227 E HN 0.477 nan 8.360 nan 0.000 0.423 228 S N -2.022 113.272 115.700 -0.675 0.000 2.636 228 S HA 0.460 4.931 4.470 0.002 0.000 0.268 228 S C -0.318 173.815 174.600 -0.777 0.000 1.159 228 S CA -0.681 56.951 58.200 -0.947 0.000 0.815 228 S CB 1.798 64.924 63.200 -0.122 0.000 1.130 228 S HN 0.232 nan 8.310 nan 0.000 0.471 229 E N 0.169 120.125 120.200 -0.406 0.000 2.413 229 E HA 0.367 4.718 4.350 0.002 0.000 0.263 229 E C 0.598 177.149 176.600 -0.083 0.000 1.015 229 E CA -0.713 55.602 56.400 -0.141 0.000 0.916 229 E CB 0.061 29.803 29.700 0.070 0.000 0.947 229 E HN 0.835 nan 8.360 nan 0.000 0.440 230 c N 1.971 120.535 118.600 -0.062 0.000 2.480 230 c HA 0.721 5.292 4.570 0.002 0.000 0.344 230 c C 0.195 174.304 174.090 0.033 0.000 1.380 230 c CA -0.920 55.391 56.329 -0.029 0.000 2.386 230 c CB -0.021 42.470 42.510 -0.031 0.000 2.210 230 c HN 0.592 nan 8.230 nan 0.000 0.640 231 V N -0.155 119.783 119.914 0.041 0.000 2.709 231 V HA 0.514 4.636 4.120 0.002 0.000 0.308 231 V C -0.178 175.971 176.094 0.092 0.000 1.062 231 V CA -0.247 62.093 62.300 0.067 0.000 0.901 231 V CB 1.077 32.919 31.823 0.032 0.000 1.003 231 V HN 1.201 nan 8.190 nan 0.000 0.425 232 c N 3.143 121.819 118.600 0.128 0.000 2.470 232 c HA 0.708 5.279 4.570 0.002 0.000 0.341 232 c C -0.198 173.999 174.090 0.177 0.000 1.190 232 c CA -0.523 55.889 56.329 0.139 0.000 1.904 232 c CB 1.025 43.618 42.510 0.139 0.000 2.354 232 c HN 1.027 nan 8.230 nan 0.000 0.509 233 H N 2.112 121.208 119.070 0.043 0.000 2.840 233 H HA 0.196 4.753 4.556 0.002 0.000 0.340 233 H C 0.037 175.371 175.328 0.010 0.000 1.004 233 H CA -0.058 56.017 56.048 0.046 0.000 1.288 233 H CB 0.768 30.561 29.762 0.052 0.000 1.607 233 H HN 0.851 nan 8.280 nan 0.000 0.522 234 N N 3.346 121.827 118.700 -0.366 0.000 2.710 234 N HA -0.236 4.505 4.740 0.002 0.000 0.249 234 N C 1.037 176.278 175.510 -0.448 0.000 1.059 234 N CA 2.244 55.134 53.050 -0.267 0.000 0.720 234 N CB -1.163 37.145 38.487 -0.299 0.000 0.983 234 N HN 1.135 nan 8.380 nan 0.000 0.544 235 G N -3.386 104.998 108.800 -0.692 0.000 2.284 235 G HA2 -0.259 3.702 3.960 0.002 0.000 0.216 235 G HA3 -0.259 3.702 3.960 0.002 0.000 0.216 235 G C -0.060 174.599 174.900 -0.401 0.000 1.009 235 G CA 0.015 44.435 45.100 -1.133 0.000 0.625 235 G HN 0.681 nan 8.290 nan 0.000 0.501 236 V N 1.777 121.601 119.914 -0.150 0.000 2.432 236 V HA 0.453 4.574 4.120 0.002 0.000 0.271 236 V C 0.486 176.647 176.094 0.111 0.000 1.046 236 V CA -0.114 62.206 62.300 0.034 0.000 0.945 236 V CB 1.126 33.013 31.823 0.106 0.000 0.992 236 V HN 0.530 nan 8.190 nan 0.000 0.471 237 c N 7.614 126.311 118.600 0.162 0.000 2.301 237 c HA 0.430 5.001 4.570 0.002 0.000 0.313 237 c C -2.362 171.854 174.090 0.211 0.000 1.121 237 c CA -1.708 54.723 56.329 0.169 0.000 1.507 237 c CB 0.249 42.852 42.510 0.154 0.000 1.975 237 c HN 0.628 nan 8.230 nan 0.000 0.425 238 P HA 0.333 nan 4.420 nan 0.000 0.271 238 P C -0.535 176.751 177.300 -0.024 0.000 1.216 238 P CA 0.173 63.207 63.100 -0.110 0.000 0.771 238 P CB 0.716 32.251 31.700 -0.275 0.000 0.864 239 V N 3.962 123.895 119.914 0.031 0.000 2.735 239 V HA 0.354 4.476 4.120 0.002 0.000 0.310 239 V C -0.032 176.012 176.094 -0.082 0.000 1.061 239 V CA -0.814 61.460 62.300 -0.043 0.000 0.913 239 V CB 2.544 34.363 31.823 -0.007 0.000 1.005 239 V HN 0.204 nan 8.190 nan 0.000 0.428 240 V N 3.960 123.755 119.914 -0.198 0.000 2.472 240 V HA 0.600 4.722 4.120 0.002 0.000 0.290 240 V C -0.755 175.231 176.094 -0.180 0.000 1.037 240 V CA -0.342 61.897 62.300 -0.101 0.000 0.908 240 V CB 1.394 33.148 31.823 -0.115 0.000 0.985 240 V HN 0.669 nan 8.190 nan 0.000 0.454 241 F N 1.090 121.114 119.950 0.123 0.000 2.588 241 F HA 0.682 5.210 4.527 0.002 0.000 0.314 241 F C 0.279 176.187 175.800 0.179 0.000 1.069 241 F CA -0.478 57.626 58.000 0.174 0.000 0.931 241 F CB 2.662 41.875 39.000 0.355 0.000 1.260 241 F HN 0.327 nan 8.300 nan 0.000 0.465 242 T N 1.278 115.998 114.554 0.277 0.000 2.881 242 T HA 0.341 4.692 4.350 0.002 0.000 0.290 242 T C -1.887 172.815 174.700 0.003 0.000 1.000 242 T CA -0.666 61.524 62.100 0.150 0.000 0.978 242 T CB 1.639 70.524 68.868 0.027 0.000 0.997 242 T HN 0.405 nan 8.240 nan 0.000 0.443 243 D N 1.192 121.541 120.400 -0.085 0.000 2.629 243 D HA 0.693 5.334 4.640 0.002 0.000 0.250 243 D C 0.220 176.426 176.300 -0.157 0.000 1.126 243 D CA 0.412 54.206 54.000 -0.342 0.000 0.852 243 D CB 1.576 41.719 40.800 -1.095 0.000 1.335 243 D HN 0.921 nan 8.370 nan 0.000 0.518 244 G N 1.477 110.209 108.800 -0.113 0.000 2.270 244 G HA2 0.099 4.060 3.960 0.002 0.000 0.268 244 G HA3 0.099 4.060 3.960 0.002 0.000 0.268 244 G C -0.715 174.171 174.900 -0.023 0.000 1.312 244 G CA -0.246 44.819 45.100 -0.058 0.000 1.050 244 G HN 0.516 nan 8.290 nan 0.000 0.474 245 S N -0.221 115.470 115.700 -0.014 0.000 2.568 245 S HA 0.488 4.959 4.470 0.002 0.000 0.282 245 S C 1.467 176.138 174.600 0.118 0.000 1.338 245 S CA 1.043 59.243 58.200 0.000 0.000 1.045 245 S CB 0.915 64.074 63.200 -0.069 0.000 0.873 245 S HN 2.071 nan 8.310 nan 0.000 0.516 246 A N 3.461 126.337 122.820 0.094 0.000 2.308 246 A HA 0.304 4.625 4.320 0.002 0.000 0.217 246 A C 1.307 178.864 177.584 -0.045 0.000 1.216 246 A CA 0.109 52.244 52.037 0.163 0.000 0.864 246 A CB 0.073 19.139 19.000 0.109 0.000 0.902 246 A HN 0.728 nan 8.150 nan 0.000 0.499 247 T N -0.412 114.070 114.554 -0.119 0.000 3.288 247 T HA 0.509 4.860 4.350 0.002 0.000 0.293 247 T C 0.267 174.677 174.700 -0.484 0.000 1.008 247 T CA 0.629 62.619 62.100 -0.184 0.000 0.929 247 T CB 0.260 69.082 68.868 -0.077 0.000 1.152 247 T HN 0.793 nan 8.240 nan 0.000 0.517 248 G N 1.568 109.874 108.800 -0.823 0.000 2.341 248 G HA2 0.450 4.411 3.960 0.002 0.000 0.299 248 G HA3 0.450 4.411 3.960 0.002 0.000 0.299 248 G C -3.277 170.970 174.900 -1.088 0.000 1.274 248 G CA -0.825 43.406 45.100 -1.449 0.000 0.853 248 G HN -0.128 nan 8.290 nan 0.000 0.493 249 P HA 0.452 nan 4.420 nan 0.000 0.266 249 P C -0.088 177.164 177.300 -0.081 0.000 1.195 249 P CA 0.731 63.678 63.100 -0.255 0.000 0.768 249 P CB 1.275 32.890 31.700 -0.142 0.000 0.838 250 A N 2.392 125.223 122.820 0.018 0.000 2.475 250 A HA 0.596 4.918 4.320 0.002 0.000 0.281 250 A C -1.036 176.586 177.584 0.063 0.000 1.263 250 A CA -0.534 51.509 52.037 0.011 0.000 0.776 250 A CB 1.155 20.124 19.000 -0.052 0.000 1.347 250 A HN 0.473 nan 8.150 nan 0.000 0.443 251 E N 0.551 120.821 120.200 0.117 0.000 2.149 251 E HA 0.440 4.791 4.350 0.002 0.000 0.255 251 E C -1.285 175.520 176.600 0.341 0.000 0.888 251 E CA -0.252 56.290 56.400 0.237 0.000 0.742 251 E CB 1.681 31.595 29.700 0.356 0.000 1.164 251 E HN 0.504 nan 8.360 nan 0.000 0.422 252 T N 3.070 117.754 114.554 0.216 0.000 2.829 252 T HA 0.497 4.849 4.350 0.002 0.000 0.282 252 T C -0.181 174.612 174.700 0.155 0.000 0.990 252 T CA -0.573 61.652 62.100 0.209 0.000 1.028 252 T CB 0.875 69.797 68.868 0.089 0.000 0.951 252 T HN 0.264 nan 8.240 nan 0.000 0.460 253 R N 1.887 122.490 120.500 0.173 0.000 2.686 253 R HA 0.562 4.903 4.340 0.002 0.000 0.283 253 R C -1.251 175.102 176.300 0.088 0.000 0.978 253 R CA -0.892 55.224 56.100 0.026 0.000 0.897 253 R CB 1.744 31.840 30.300 -0.339 0.000 1.192 253 R HN 0.418 nan 8.270 nan 0.000 0.457 254 I N 2.812 123.354 120.570 -0.047 0.000 2.315 254 I HA 0.228 4.399 4.170 0.002 0.000 0.291 254 I C -0.768 175.238 176.117 -0.184 0.000 1.006 254 I CA -0.213 61.000 61.300 -0.145 0.000 1.265 254 I CB 0.531 38.300 38.000 -0.385 0.000 1.387 254 I HN 0.390 nan 8.210 nan 0.000 0.475 255 Y N 5.905 126.115 120.300 -0.150 0.000 2.330 255 Y HA 0.454 5.005 4.550 0.002 0.000 0.336 255 Y C -0.728 174.896 175.900 -0.460 0.000 1.036 255 Y CA -0.306 57.654 58.100 -0.234 0.000 1.125 255 Y CB 1.053 39.319 38.460 -0.324 0.000 1.194 255 Y HN 0.359 nan 8.280 nan 0.000 0.469 256 Y N 3.777 123.988 120.300 -0.149 0.000 2.342 256 Y HA 0.433 4.984 4.550 0.002 0.000 0.338 256 Y C -0.947 174.874 175.900 -0.132 0.000 0.965 256 Y CA -1.007 57.055 58.100 -0.064 0.000 1.159 256 Y CB 0.470 38.906 38.460 -0.040 0.000 1.157 256 Y HN 0.389 nan 8.280 nan 0.000 0.486 257 F N 2.536 122.602 119.950 0.193 0.000 2.450 257 F HA 0.554 5.082 4.527 0.002 0.000 0.332 257 F C 0.041 175.855 175.800 0.023 0.000 1.093 257 F CA -1.084 56.983 58.000 0.112 0.000 1.003 257 F CB 1.755 40.807 39.000 0.087 0.000 1.151 257 F HN 0.200 nan 8.300 nan 0.000 0.474 258 K N 2.233 122.729 120.400 0.161 0.000 2.507 258 K HA 0.254 4.575 4.320 0.002 0.000 0.252 258 K C -0.672 175.858 176.600 -0.117 0.000 0.943 258 K CA -0.402 55.875 56.287 -0.017 0.000 0.808 258 K CB 0.887 33.359 32.500 -0.046 0.000 1.142 258 K HN 0.779 nan 8.250 nan 0.000 0.426 259 E N 2.501 122.490 120.200 -0.352 0.000 2.269 259 E HA -0.286 4.065 4.350 0.002 0.000 0.223 259 E C 0.518 176.672 176.600 -0.743 0.000 1.244 259 E CA 0.662 56.499 56.400 -0.937 0.000 0.713 259 E CB -1.462 27.966 29.700 -0.453 0.000 1.178 259 E HN 1.177 nan 8.360 nan 0.000 0.370 260 G N 0.177 108.715 108.800 -0.436 0.000 2.245 260 G HA2 -0.417 3.544 3.960 0.002 0.000 0.264 260 G HA3 -0.417 3.544 3.960 0.002 0.000 0.264 260 G C 0.326 175.286 174.900 0.100 0.000 0.985 260 G CA 0.922 45.952 45.100 -0.117 0.000 0.625 260 G HN 0.401 nan 8.290 nan 0.000 0.536 261 K N 0.361 120.829 120.400 0.113 0.000 2.098 261 K HA 0.681 5.002 4.320 0.002 0.000 0.258 261 K C 0.117 176.867 176.600 0.250 0.000 0.973 261 K CA -0.996 55.387 56.287 0.160 0.000 0.898 261 K CB 0.582 33.123 32.500 0.068 0.000 1.057 261 K HN 0.154 nan 8.250 nan 0.000 0.447 262 I N 5.567 126.247 120.570 0.182 0.000 2.352 262 I HA 0.006 4.177 4.170 0.002 0.000 0.290 262 I C 0.998 177.143 176.117 0.048 0.000 1.036 262 I CA -0.164 61.175 61.300 0.066 0.000 1.336 262 I CB 0.941 39.017 38.000 0.127 0.000 1.407 262 I HN 0.678 nan 8.210 nan 0.000 0.497 263 L N 6.002 127.240 121.223 0.025 0.000 2.168 263 L HA 0.150 4.491 4.340 0.002 0.000 0.203 263 L C 0.792 177.641 176.870 -0.036 0.000 1.078 263 L CA 0.792 55.634 54.840 0.004 0.000 0.780 263 L CB -0.075 41.990 42.059 0.010 0.000 0.939 263 L HN 0.596 nan 8.230 nan 0.000 0.451 264 K N -0.449 119.935 120.400 -0.026 0.000 2.642 264 K HA 0.214 4.535 4.320 0.002 0.000 0.290 264 K C -2.276 174.309 176.600 -0.026 0.000 1.006 264 K CA -0.879 55.348 56.287 -0.099 0.000 0.869 264 K CB 1.526 33.921 32.500 -0.174 0.000 1.499 264 K HN 0.087 nan 8.250 nan 0.000 0.403 265 W N 1.480 122.611 121.300 -0.281 0.000 3.107 265 W HA 0.595 5.256 4.660 0.002 0.000 0.331 265 W C -1.544 174.811 176.519 -0.274 0.000 1.204 265 W CA -0.668 56.389 57.345 -0.480 0.000 1.184 265 W CB 1.108 29.786 29.460 -1.303 0.000 1.421 265 W HN 0.641 nan 8.180 nan 0.000 0.544 266 E N 2.743 123.042 120.200 0.165 0.000 2.312 266 E HA 0.437 4.788 4.350 0.002 0.000 0.267 266 E C -2.475 174.313 176.600 0.312 0.000 0.894 266 E CA -2.075 54.413 56.400 0.147 0.000 0.773 266 E CB 3.056 32.886 29.700 0.217 0.000 1.241 266 E HN 0.033 nan 8.360 nan 0.000 0.432 267 P HA 0.014 nan 4.420 nan 0.000 0.274 267 P C -0.073 177.368 177.300 0.236 0.000 1.231 267 P CA -0.508 62.723 63.100 0.220 0.000 0.790 267 P CB 0.826 32.649 31.700 0.205 0.000 0.951 268 L N 1.449 122.781 121.223 0.181 0.000 2.593 268 L HA 0.126 4.468 4.340 0.002 0.000 0.287 268 L C 0.139 177.182 176.870 0.288 0.000 1.243 268 L CA 0.951 55.940 54.840 0.249 0.000 0.890 268 L CB -0.177 41.964 42.059 0.137 0.000 1.134 268 L HN 0.578 nan 8.230 nan 0.000 0.502 269 A N 3.227 126.276 122.820 0.382 0.000 2.532 269 A HA 0.875 5.196 4.320 0.002 0.000 0.290 269 A C 0.068 177.678 177.584 0.044 0.000 1.143 269 A CA 0.217 52.303 52.037 0.081 0.000 0.728 269 A CB 1.515 20.432 19.000 -0.138 0.000 1.317 269 A HN 1.437 nan 8.150 nan 0.000 0.414 270 G N -0.710 108.092 108.800 0.004 0.000 2.451 270 G HA2 0.151 4.113 3.960 0.002 0.000 0.208 270 G HA3 0.151 4.113 3.960 0.002 0.000 0.208 270 G C 0.575 175.500 174.900 0.042 0.000 1.248 270 G CA 0.744 45.848 45.100 0.007 0.000 0.989 270 G HN 2.132 nan 8.290 nan 0.000 0.559 271 T N -1.092 113.492 114.554 0.051 0.000 3.069 271 T HA 0.674 5.025 4.350 0.002 0.000 0.252 271 T C 1.048 175.817 174.700 0.117 0.000 1.053 271 T CA 1.497 63.652 62.100 0.092 0.000 0.964 271 T CB 0.384 69.322 68.868 0.115 0.000 1.005 271 T HN 2.082 nan 8.240 nan 0.000 0.532 272 A N 1.508 124.337 122.820 0.015 0.000 2.440 272 A HA 0.438 4.759 4.320 0.002 0.000 0.251 272 A C 1.221 178.865 177.584 0.099 0.000 1.089 272 A CA -0.501 51.476 52.037 -0.100 0.000 0.779 272 A CB 0.429 19.285 19.000 -0.240 0.000 1.022 272 A HN 0.374 nan 8.150 nan 0.000 0.492 273 K N 0.084 120.625 120.400 0.235 0.000 2.305 273 K HA 0.013 4.334 4.320 0.002 0.000 0.199 273 K C 0.221 177.089 176.600 0.447 0.000 1.047 273 K CA 0.796 57.270 56.287 0.312 0.000 0.976 273 K CB 0.073 32.699 32.500 0.210 0.000 0.765 273 K HN 0.818 nan 8.250 nan 0.000 0.474 274 H N -0.489 118.726 119.070 0.242 0.000 3.123 274 H HA 0.206 4.763 4.556 0.002 0.000 0.346 274 H C -1.839 173.569 175.328 0.133 0.000 1.138 274 H CA -0.620 55.578 56.048 0.250 0.000 1.273 274 H CB 1.180 31.180 29.762 0.397 0.000 1.926 274 H HN -0.181 nan 8.280 nan 0.000 0.524 275 I N 3.434 123.927 120.570 -0.128 0.000 2.498 275 I HA 0.322 4.494 4.170 0.002 0.000 0.290 275 I C -0.257 175.809 176.117 -0.084 0.000 1.032 275 I CA -0.359 60.907 61.300 -0.056 0.000 1.073 275 I CB 1.841 39.809 38.000 -0.053 0.000 1.251 275 I HN 0.671 nan 8.210 nan 0.000 0.426 276 E N 3.824 124.032 120.200 0.013 0.000 2.366 276 E HA 0.396 4.747 4.350 0.002 0.000 0.278 276 E C -1.203 175.393 176.600 -0.006 0.000 0.923 276 E CA -0.470 55.946 56.400 0.027 0.000 0.761 276 E CB 1.520 31.292 29.700 0.120 0.000 1.231 276 E HN 0.510 nan 8.360 nan 0.000 0.443 277 E N 1.013 121.197 120.200 -0.026 0.000 2.246 277 E HA -0.243 4.109 4.350 0.002 0.000 0.173 277 E C -0.931 175.622 176.600 -0.079 0.000 1.532 277 E CA 0.274 56.633 56.400 -0.068 0.000 0.672 277 E CB -1.525 28.103 29.700 -0.119 0.000 1.078 277 E HN 0.347 nan 8.360 nan 0.000 0.338 278 c N 1.923 120.475 118.600 -0.080 0.000 2.632 278 c HA 0.220 4.791 4.570 0.002 0.000 0.415 278 c C 1.086 175.139 174.090 -0.063 0.000 1.332 278 c CA -0.247 56.038 56.329 -0.073 0.000 1.874 278 c CB 0.529 42.985 42.510 -0.090 0.000 2.596 278 c HN 0.446 nan 8.230 nan 0.000 0.590 279 S N 2.190 117.877 115.700 -0.022 0.000 2.433 279 S HA 0.497 4.968 4.470 0.002 0.000 0.310 279 S C -0.345 174.267 174.600 0.019 0.000 1.097 279 S CA -0.431 57.782 58.200 0.022 0.000 1.103 279 S CB 0.438 63.695 63.200 0.095 0.000 0.992 279 S HN 0.854 nan 8.310 nan 0.000 0.469 280 c N 3.478 122.085 118.600 0.012 0.000 2.614 280 c HA 0.895 5.466 4.570 0.002 0.000 0.320 280 c C -0.649 173.478 174.090 0.063 0.000 1.200 280 c CA -0.944 55.364 56.329 -0.034 0.000 1.700 280 c CB 0.371 42.835 42.510 -0.076 0.000 2.275 280 c HN 0.957 nan 8.230 nan 0.000 0.492 281 Y N -0.577 119.689 120.300 -0.055 0.000 2.677 281 Y HA 0.895 5.446 4.550 0.002 0.000 0.334 281 Y C -0.199 175.695 175.900 -0.010 0.000 1.154 281 Y CA -1.085 57.003 58.100 -0.020 0.000 1.070 281 Y CB 0.929 39.400 38.460 0.019 0.000 1.294 281 Y HN 0.858 nan 8.280 nan 0.000 0.475 282 G N 0.206 109.068 108.800 0.102 0.000 2.612 282 G HA2 0.686 4.647 3.960 0.002 0.000 0.298 282 G HA3 0.686 4.647 3.960 0.002 0.000 0.298 282 G C -1.952 173.083 174.900 0.225 0.000 1.336 282 G CA -1.068 44.059 45.100 0.046 0.000 0.953 282 G HN 0.919 nan 8.290 nan 0.000 0.482 283 E N -0.697 119.642 120.200 0.231 0.000 2.388 283 E HA 0.523 4.874 4.350 0.002 0.000 0.280 283 E C -0.253 176.446 176.600 0.164 0.000 1.019 283 E CA -1.212 55.388 56.400 0.333 0.000 0.806 283 E CB 0.880 30.808 29.700 0.381 0.000 1.246 283 E HN 0.540 nan 8.360 nan 0.000 0.443 284 R N 1.564 122.140 120.500 0.126 0.000 3.034 284 R HA -0.114 4.227 4.340 0.002 0.000 0.237 284 R C 0.155 176.447 176.300 -0.013 0.000 0.861 284 R CA 0.728 56.856 56.100 0.047 0.000 0.588 284 R CB -2.211 28.112 30.300 0.038 0.000 1.035 284 R HN 1.404 nan 8.270 nan 0.000 0.488 285 A N -0.504 122.267 122.820 -0.082 0.000 2.832 285 A HA -0.283 4.039 4.320 0.002 0.000 0.280 285 A C 0.287 177.730 177.584 -0.235 0.000 1.464 285 A CA 1.889 53.739 52.037 -0.311 0.000 0.804 285 A CB -0.916 17.919 19.000 -0.275 0.000 1.020 285 A HN 0.716 nan 8.150 nan 0.000 0.563 286 E N -0.912 119.214 120.200 -0.123 0.000 2.314 286 E HA 0.722 5.073 4.350 0.002 0.000 0.272 286 E C -0.860 175.687 176.600 -0.088 0.000 0.884 286 E CA -0.857 55.494 56.400 -0.081 0.000 0.753 286 E CB 1.306 30.979 29.700 -0.045 0.000 1.213 286 E HN 0.466 nan 8.360 nan 0.000 0.432 287 I N 2.660 123.170 120.570 -0.099 0.000 2.404 287 I HA 0.309 4.480 4.170 0.002 0.000 0.293 287 I C -0.537 175.443 176.117 -0.228 0.000 0.992 287 I CA -0.598 60.606 61.300 -0.160 0.000 1.149 287 I CB 2.174 40.121 38.000 -0.088 0.000 1.315 287 I HN 0.431 nan 8.210 nan 0.000 0.446 288 T N 4.772 119.061 114.554 -0.441 0.000 2.786 288 T HA 0.380 4.732 4.350 0.002 0.000 0.283 288 T C -0.622 173.854 174.700 -0.375 0.000 0.992 288 T CA -0.337 61.501 62.100 -0.437 0.000 0.954 288 T CB 0.757 69.224 68.868 -0.669 0.000 0.934 288 T HN 0.505 nan 8.240 nan 0.000 0.440 289 c N 3.064 121.545 118.600 -0.198 0.000 2.382 289 c HA 0.740 5.312 4.570 0.002 0.000 0.327 289 c C 0.681 174.719 174.090 -0.087 0.000 1.250 289 c CA -0.735 55.515 56.329 -0.132 0.000 1.707 289 c CB 1.011 43.455 42.510 -0.110 0.000 2.272 289 c HN 0.843 nan 8.230 nan 0.000 0.506 290 T N 2.239 116.765 114.554 -0.047 0.000 2.779 290 T HA 0.550 4.901 4.350 0.002 0.000 0.280 290 T C -0.099 174.584 174.700 -0.028 0.000 0.987 290 T CA -0.199 61.881 62.100 -0.033 0.000 0.966 290 T CB 0.617 69.476 68.868 -0.014 0.000 0.933 290 T HN 0.825 nan 8.240 nan 0.000 0.442 291 c N 1.799 120.376 118.600 -0.038 0.000 3.082 291 c HA 0.747 5.318 4.570 0.002 0.000 0.384 291 c C 0.093 174.178 174.090 -0.008 0.000 1.832 291 c CA -1.111 55.199 56.329 -0.033 0.000 1.605 291 c CB 1.372 43.854 42.510 -0.047 0.000 2.303 291 c HN 0.873 nan 8.230 nan 0.000 0.473 292 R N 1.322 121.831 120.500 0.014 0.000 2.409 292 R HA 0.305 4.647 4.340 0.002 0.000 0.313 292 R C -1.584 174.802 176.300 0.144 0.000 0.953 292 R CA -0.087 56.048 56.100 0.058 0.000 0.849 292 R CB 0.836 31.153 30.300 0.028 0.000 1.171 292 R HN 0.855 nan 8.270 nan 0.000 0.458 293 D N 3.228 123.735 120.400 0.178 0.000 2.316 293 D HA 0.014 4.655 4.640 0.002 0.000 0.245 293 D C -0.096 176.335 176.300 0.219 0.000 1.171 293 D CA 0.129 54.297 54.000 0.280 0.000 0.856 293 D CB 1.069 42.045 40.800 0.294 0.000 1.090 293 D HN 0.659 nan 8.370 nan 0.000 0.476 294 N N 3.632 122.461 118.700 0.215 0.000 2.409 294 N HA -0.087 4.654 4.740 0.002 0.000 0.174 294 N C 1.396 176.884 175.510 -0.037 0.000 1.037 294 N CA -0.053 53.025 53.050 0.046 0.000 0.898 294 N CB 0.027 38.562 38.487 0.079 0.000 1.010 294 N HN 0.505 nan 8.380 nan 0.000 0.445 295 W N 2.394 123.413 121.300 -0.468 0.000 2.353 295 W HA -0.116 4.545 4.660 0.002 0.000 0.319 295 W C 1.289 177.745 176.519 -0.106 0.000 1.207 295 W CA 2.083 59.248 57.345 -0.300 0.000 1.291 295 W CB -0.232 29.004 29.460 -0.373 0.000 1.159 295 W HN 0.242 nan 8.180 nan 0.000 0.478 296 Q N -1.111 118.614 119.800 -0.126 0.000 1.906 296 Q HA 0.296 4.637 4.340 0.002 0.000 0.199 296 Q C 0.041 175.961 176.000 -0.133 0.000 0.816 296 Q CA 0.251 55.928 55.803 -0.210 0.000 0.951 296 Q CB -0.091 28.351 28.738 -0.494 0.000 1.246 296 Q HN 0.137 nan 8.270 nan 0.000 0.407 297 G N 0.011 108.807 108.800 -0.008 0.000 2.461 297 G HA2 0.460 4.421 3.960 0.002 0.000 0.323 297 G HA3 0.460 4.421 3.960 0.002 0.000 0.323 297 G C 0.006 174.952 174.900 0.075 0.000 1.229 297 G CA -0.464 44.647 45.100 0.018 0.000 0.941 297 G HN 0.056 nan 8.290 nan 0.000 0.477 298 S N 0.858 116.606 115.700 0.080 0.000 2.524 298 S HA 0.021 4.492 4.470 0.002 0.000 0.216 298 S C 1.013 175.653 174.600 0.066 0.000 0.987 298 S CA -0.277 57.974 58.200 0.086 0.000 0.909 298 S CB -0.117 63.157 63.200 0.123 0.000 0.781 298 S HN 0.816 nan 8.310 nan 0.000 0.521 299 N N 2.029 120.777 118.700 0.081 0.000 2.508 299 N HA 0.235 4.976 4.740 0.002 0.000 0.285 299 N C -0.642 174.989 175.510 0.201 0.000 1.144 299 N CA -0.498 52.600 53.050 0.081 0.000 0.978 299 N CB 0.703 39.218 38.487 0.046 0.000 1.180 299 N HN 0.019 nan 8.380 nan 0.000 0.484 300 R N 0.320 120.918 120.500 0.163 0.000 2.428 300 R HA 0.452 4.793 4.340 0.002 0.000 0.294 300 R C -2.225 174.135 176.300 0.101 0.000 1.000 300 R CA -1.619 54.560 56.100 0.131 0.000 0.960 300 R CB 1.259 31.578 30.300 0.031 0.000 1.076 300 R HN 0.542 nan 8.270 nan 0.000 0.475 301 P HA 0.129 nan 4.420 nan 0.000 0.274 301 P C -0.668 176.525 177.300 -0.177 0.000 1.231 301 P CA -0.254 62.622 63.100 -0.374 0.000 0.790 301 P CB 1.047 32.458 31.700 -0.481 0.000 0.951 302 V N 4.221 124.037 119.914 -0.163 0.000 2.588 302 V HA 0.379 4.500 4.120 0.002 0.000 0.304 302 V C 0.257 176.307 176.094 -0.074 0.000 1.042 302 V CA -0.631 61.616 62.300 -0.089 0.000 0.877 302 V CB 1.778 33.571 31.823 -0.051 0.000 0.996 302 V HN 0.373 nan 8.190 nan 0.000 0.425 303 I N 5.020 125.553 120.570 -0.061 0.000 2.377 303 I HA 0.559 4.730 4.170 0.002 0.000 0.293 303 I C 0.094 176.195 176.117 -0.026 0.000 0.987 303 I CA -0.649 60.640 61.300 -0.018 0.000 1.185 303 I CB 1.576 39.557 38.000 -0.032 0.000 1.341 303 I HN 0.398 nan 8.210 nan 0.000 0.455 304 R N 6.508 127.013 120.500 0.008 0.000 2.295 304 R HA 0.645 4.986 4.340 0.002 0.000 0.324 304 R C -0.988 175.339 176.300 0.044 0.000 0.968 304 R CA -0.673 55.420 56.100 -0.011 0.000 0.837 304 R CB 1.784 32.075 30.300 -0.014 0.000 1.133 304 R HN 0.538 nan 8.270 nan 0.000 0.450 305 I N 1.634 122.219 120.570 0.026 0.000 2.441 305 I HA 0.150 4.322 4.170 0.002 0.000 0.295 305 I C -0.236 175.919 176.117 0.062 0.000 0.994 305 I CA -0.689 60.663 61.300 0.087 0.000 1.144 305 I CB 1.824 39.862 38.000 0.062 0.000 1.314 305 I HN 0.386 nan 8.210 nan 0.000 0.445 306 D N 8.335 128.792 120.400 0.095 0.000 2.412 306 D HA 0.246 4.887 4.640 0.002 0.000 0.224 306 D C -1.671 174.686 176.300 0.095 0.000 1.093 306 D CA -2.411 51.620 54.000 0.051 0.000 0.850 306 D CB 1.699 42.511 40.800 0.021 0.000 1.046 306 D HN 0.209 nan 8.370 nan 0.000 0.507 307 P HA -0.091 nan 4.420 nan 0.000 0.225 307 P C 1.250 178.615 177.300 0.107 0.000 1.156 307 P CA 0.284 63.482 63.100 0.163 0.000 0.787 307 P CB 0.695 32.500 31.700 0.175 0.000 0.802 308 V N 1.081 121.039 119.914 0.073 0.000 2.302 308 V HA -0.060 4.062 4.120 0.002 0.000 0.243 308 V C 2.793 178.869 176.094 -0.029 0.000 1.036 308 V CA 2.143 64.474 62.300 0.050 0.000 1.020 308 V CB -1.650 30.212 31.823 0.066 0.000 0.657 308 V HN 0.075 nan 8.190 nan 0.000 0.453 309 A N -1.145 121.648 122.820 -0.045 0.000 2.167 309 A HA 0.124 4.445 4.320 0.002 0.000 0.214 309 A C 1.330 178.812 177.584 -0.170 0.000 1.151 309 A CA 0.432 52.418 52.037 -0.085 0.000 0.735 309 A CB -0.581 18.384 19.000 -0.058 0.000 0.802 309 A HN 0.544 nan 8.150 nan 0.000 0.467 310 M N 0.587 120.052 119.600 -0.225 0.000 2.253 310 M HA -0.166 4.315 4.480 0.002 0.000 0.195 310 M C 0.021 176.119 176.300 -0.338 0.000 0.512 310 M CA 0.898 55.854 55.300 -0.574 0.000 0.442 310 M CB -2.379 29.625 32.600 -0.992 0.000 1.189 310 M HN 0.627 nan 8.290 nan 0.000 0.923 311 T N -2.774 111.769 114.554 -0.019 0.000 2.887 311 T HA 0.921 5.272 4.350 0.002 0.000 0.292 311 T C -0.505 174.325 174.700 0.217 0.000 1.087 311 T CA -0.828 61.324 62.100 0.086 0.000 1.009 311 T CB 2.747 71.601 68.868 -0.024 0.000 1.203 311 T HN 0.527 nan 8.240 nan 0.000 0.518 312 H N -1.162 117.952 119.070 0.074 0.000 2.990 312 H HA 0.785 5.342 4.556 0.002 0.000 0.343 312 H C -1.429 173.911 175.328 0.020 0.000 1.270 312 H CA -0.965 55.114 56.048 0.052 0.000 1.118 312 H CB 1.478 31.278 29.762 0.062 0.000 1.861 312 H HN 0.915 nan 8.280 nan 0.000 0.544 313 T N -0.103 114.461 114.554 0.015 0.000 2.864 313 T HA 0.540 4.891 4.350 0.002 0.000 0.299 313 T C -0.472 174.266 174.700 0.063 0.000 1.166 313 T CA -0.784 61.288 62.100 -0.047 0.000 1.007 313 T CB 1.560 70.404 68.868 -0.041 0.000 1.219 313 T HN 0.875 nan 8.240 nan 0.000 0.506 314 S N 0.220 115.942 115.700 0.035 0.000 2.599 314 S HA 0.850 5.321 4.470 0.002 0.000 0.287 314 S C -1.011 173.578 174.600 -0.018 0.000 1.105 314 S CA -0.736 57.468 58.200 0.007 0.000 0.899 314 S CB 2.627 65.828 63.200 0.002 0.000 1.100 314 S HN 1.013 nan 8.310 nan 0.000 0.482 315 Q N -0.326 119.437 119.800 -0.061 0.000 2.814 315 Q HA 0.497 4.838 4.340 0.002 0.000 0.322 315 Q C -2.068 173.869 176.000 -0.105 0.000 0.861 315 Q CA -0.759 55.039 55.803 -0.008 0.000 0.773 315 Q CB 1.499 30.253 28.738 0.027 0.000 1.423 315 Q HN 0.794 nan 8.270 nan 0.000 0.495 316 Y N -0.228 120.082 120.300 0.017 0.000 2.587 316 Y HA 0.505 5.056 4.550 0.002 0.000 0.337 316 Y C -0.091 175.810 175.900 0.002 0.000 1.065 316 Y CA -0.752 57.356 58.100 0.012 0.000 1.126 316 Y CB 1.292 39.761 38.460 0.016 0.000 1.279 316 Y HN 0.452 nan 8.280 nan 0.000 0.489 317 I N 1.955 122.629 120.570 0.172 0.000 2.436 317 I HA -0.073 4.098 4.170 0.002 0.000 0.289 317 I C 0.516 176.672 176.117 0.065 0.000 1.083 317 I CA 0.048 61.394 61.300 0.077 0.000 1.372 317 I CB 0.399 38.421 38.000 0.037 0.000 1.408 317 I HN 0.848 nan 8.210 nan 0.000 0.516 318 c N 3.205 121.829 118.600 0.041 0.000 2.403 318 c HA -0.149 4.423 4.570 0.002 0.000 0.277 318 c C 1.885 175.957 174.090 -0.029 0.000 1.248 318 c CA 0.288 56.624 56.329 0.012 0.000 1.762 318 c CB -0.980 41.534 42.510 0.006 0.000 2.014 318 c HN 0.866 nan 8.230 nan 0.000 0.486 319 S N 1.759 117.436 115.700 -0.039 0.000 2.571 319 S HA -0.029 4.443 4.470 0.002 0.000 0.298 319 S C -0.764 173.767 174.600 -0.116 0.000 1.280 319 S CA -0.437 57.721 58.200 -0.070 0.000 1.052 319 S CB 0.652 63.811 63.200 -0.067 0.000 0.799 319 S HN 0.410 nan 8.310 nan 0.000 0.501 320 P HA 0.048 nan 4.420 nan 0.000 0.241 320 P C 0.065 177.250 177.300 -0.192 0.000 1.191 320 P CA 0.195 63.170 63.100 -0.208 0.000 0.771 320 P CB -0.059 31.537 31.700 -0.173 0.000 0.929 321 V N 2.707 122.537 119.914 -0.139 0.000 2.393 321 V HA -0.031 4.090 4.120 0.002 0.000 0.257 321 V C 1.012 177.029 176.094 -0.129 0.000 1.040 321 V CA 0.310 62.536 62.300 -0.123 0.000 1.097 321 V CB -0.953 30.807 31.823 -0.105 0.000 1.101 321 V HN 0.012 nan 8.190 nan 0.000 0.479 322 L N 5.207 126.347 121.223 -0.138 0.000 2.371 322 L HA 0.371 4.712 4.340 0.002 0.000 0.272 322 L C 1.160 177.978 176.870 -0.086 0.000 1.124 322 L CA 0.020 54.790 54.840 -0.116 0.000 0.816 322 L CB 1.199 43.185 42.059 -0.122 0.000 1.129 322 L HN 0.746 nan 8.230 nan 0.000 0.448 323 T N -4.072 110.442 114.554 -0.066 0.000 3.144 323 T HA 0.157 4.509 4.350 0.002 0.000 0.290 323 T C 0.120 174.795 174.700 -0.042 0.000 0.966 323 T CA -0.545 61.507 62.100 -0.079 0.000 0.907 323 T CB 0.173 68.974 68.868 -0.113 0.000 1.152 323 T HN 0.391 nan 8.240 nan 0.000 0.532 324 D N 2.035 122.432 120.400 -0.004 0.000 2.451 324 D HA 0.379 5.020 4.640 0.002 0.000 0.259 324 D C -0.482 175.836 176.300 0.031 0.000 1.201 324 D CA -0.385 53.630 54.000 0.024 0.000 1.028 324 D CB 1.024 41.853 40.800 0.048 0.000 1.095 324 D HN 0.250 nan 8.370 nan 0.000 0.539 325 N N 0.295 119.028 118.700 0.055 0.000 2.455 325 N HA 0.264 5.005 4.740 0.002 0.000 0.285 325 N C -3.042 172.513 175.510 0.075 0.000 1.080 325 N CA -1.235 51.852 53.050 0.062 0.000 0.932 325 N CB 2.250 40.784 38.487 0.077 0.000 1.610 325 N HN 0.016 nan 8.380 nan 0.000 0.493 326 P HA 0.360 nan 4.420 nan 0.000 0.274 326 P C -0.930 176.397 177.300 0.044 0.000 1.256 326 P CA -0.080 63.051 63.100 0.052 0.000 0.795 326 P CB 0.693 32.422 31.700 0.048 0.000 1.038 327 R N -0.904 119.618 120.500 0.038 0.000 2.692 327 R HA 0.611 4.952 4.340 0.002 0.000 0.269 327 R C -3.058 173.266 176.300 0.040 0.000 1.030 327 R CA -1.954 54.170 56.100 0.041 0.000 0.882 327 R CB 0.477 30.793 30.300 0.027 0.000 1.250 327 R HN 0.187 nan 8.270 nan 0.000 0.465 328 P HA 0.088 nan 4.420 nan 0.000 0.277 328 P C -0.760 176.562 177.300 0.036 0.000 1.271 328 P CA -0.512 62.622 63.100 0.058 0.000 0.795 328 P CB 0.457 32.215 31.700 0.096 0.000 1.101 329 N N 0.326 119.041 118.700 0.025 0.000 2.340 329 N HA 0.013 4.754 4.740 0.002 0.000 0.236 329 N C -0.095 175.401 175.510 -0.024 0.000 1.296 329 N CA 0.272 53.321 53.050 -0.001 0.000 0.896 329 N CB -0.095 38.391 38.487 -0.001 0.000 1.127 329 N HN 0.403 nan 8.380 nan 0.000 0.442 330 D N 1.443 121.810 120.400 -0.054 0.000 2.425 330 D HA 0.155 4.797 4.640 0.002 0.000 0.247 330 D C -1.366 174.877 176.300 -0.095 0.000 1.147 330 D CA -0.525 53.414 54.000 -0.102 0.000 0.879 330 D CB 0.438 41.183 40.800 -0.091 0.000 1.179 330 D HN 0.330 nan 8.370 nan 0.000 0.456 331 P HA 0.200 nan 4.420 nan 0.000 0.312 331 P C 0.319 177.565 177.300 -0.090 0.000 1.308 331 P CA -0.333 62.707 63.100 -0.100 0.000 0.743 331 P CB 0.841 32.457 31.700 -0.140 0.000 1.364 332 T N -1.672 112.847 114.554 -0.057 0.000 3.034 332 T HA 0.163 4.514 4.350 0.002 0.000 0.248 332 T C 0.867 175.533 174.700 -0.057 0.000 1.040 332 T CA 0.395 62.465 62.100 -0.049 0.000 1.107 332 T CB -0.138 68.715 68.868 -0.026 0.000 0.932 332 T HN 0.351 nan 8.240 nan 0.000 0.474 336 K N -0.648 119.744 120.400 -0.014 0.000 2.565 336 K HA 0.451 4.772 4.320 0.002 0.000 0.249 336 K C -0.070 176.531 176.600 0.001 0.000 0.958 336 K CA -0.773 55.515 56.287 0.001 0.000 0.806 336 K CB 1.997 34.495 32.500 -0.005 0.000 1.194 336 K HN 0.448 nan 8.250 nan 0.000 0.434 337 c N 1.689 120.305 118.600 0.027 0.000 2.492 337 c HA 0.030 4.601 4.570 0.002 0.000 0.279 337 c C 1.220 175.394 174.090 0.140 0.000 1.335 337 c CA 0.344 56.718 56.329 0.074 0.000 1.734 337 c CB -0.686 41.855 42.510 0.051 0.000 2.027 337 c HN 0.862 nan 8.230 nan 0.000 0.496 338 N N -0.418 118.343 118.700 0.102 0.000 2.170 338 N HA 0.136 4.878 4.740 0.002 0.000 0.222 338 N C -0.945 174.630 175.510 0.109 0.000 1.218 338 N CA 0.103 53.251 53.050 0.163 0.000 0.889 338 N CB 0.548 39.091 38.487 0.094 0.000 1.083 338 N HN 0.437 nan 8.380 nan 0.000 0.520 339 D N 0.627 120.968 120.400 -0.099 0.000 2.671 339 D HA 0.234 4.875 4.640 0.002 0.000 0.232 339 D C -2.679 173.194 176.300 -0.713 0.000 1.114 339 D CA -1.497 52.348 54.000 -0.257 0.000 0.858 339 D CB 2.797 43.498 40.800 -0.164 0.000 1.544 339 D HN -0.101 nan 8.370 nan 0.000 0.471 340 P HA -0.057 nan 4.420 nan 0.000 0.266 340 P C -0.755 176.332 177.300 -0.354 0.000 1.195 340 P CA -0.004 62.660 63.100 -0.726 0.000 0.768 340 P CB 0.429 31.883 31.700 -0.409 0.000 0.838 341 Y N 5.851 125.950 120.300 -0.334 0.000 2.365 341 Y HA 0.259 4.810 4.550 0.002 0.000 0.340 341 Y C -1.785 174.020 175.900 -0.159 0.000 1.016 341 Y CA -2.117 55.861 58.100 -0.203 0.000 1.196 341 Y CB 0.486 38.857 38.460 -0.149 0.000 1.167 341 Y HN 0.332 nan 8.280 nan 0.000 0.509 342 P HA 0.397 nan 4.420 nan 0.000 0.276 342 P C 0.024 177.165 177.300 -0.265 0.000 1.252 342 P CA 0.677 63.558 63.100 -0.366 0.000 0.802 342 P CB 2.044 33.528 31.700 -0.361 0.000 1.035 343 G N 0.324 109.044 108.800 -0.134 0.000 4.083 343 G HA2 -0.119 3.842 3.960 0.002 0.000 0.179 343 G HA3 -0.119 3.842 3.960 0.002 0.000 0.179 343 G C -0.114 174.773 174.900 -0.022 0.000 2.061 343 G CA -0.245 44.823 45.100 -0.054 0.000 1.122 343 G HN 0.739 nan 8.290 nan 0.000 0.350 344 N N 0.931 119.628 118.700 -0.004 0.000 2.459 344 N HA 0.610 5.351 4.740 0.002 0.000 0.288 344 N C -1.434 174.077 175.510 0.000 0.000 1.186 344 N CA -0.317 52.737 53.050 0.007 0.000 0.917 344 N CB 1.761 40.264 38.487 0.026 0.000 1.219 344 N HN 0.397 nan 8.380 nan 0.000 0.525 345 N N 0.071 118.780 118.700 0.015 0.000 2.242 345 N HA 0.301 5.042 4.740 0.002 0.000 0.292 345 N C -1.322 174.219 175.510 0.051 0.000 1.125 345 N CA -0.575 52.493 53.050 0.030 0.000 0.783 345 N CB 1.346 39.855 38.487 0.036 0.000 1.558 345 N HN 0.650 nan 8.380 nan 0.000 0.472 346 N N 0.377 119.121 118.700 0.073 0.000 2.756 346 N HA -0.250 4.492 4.740 0.002 0.000 0.248 346 N C -1.473 174.067 175.510 0.049 0.000 1.062 346 N CA 0.437 53.524 53.050 0.061 0.000 0.696 346 N CB -0.826 37.695 38.487 0.057 0.000 0.946 346 N HN 0.606 nan 8.380 nan 0.000 0.548 347 N N -1.230 117.503 118.700 0.055 0.000 3.185 347 N HA 0.766 5.507 4.740 0.002 0.000 0.238 347 N C -0.704 174.852 175.510 0.076 0.000 1.451 347 N CA 0.260 53.348 53.050 0.064 0.000 0.888 347 N CB 1.407 39.928 38.487 0.057 0.000 1.413 347 N HN 0.198 nan 8.380 nan 0.000 0.511 348 G N -0.662 108.195 108.800 0.094 0.000 2.428 348 G HA2 0.568 4.530 3.960 0.002 0.000 0.305 348 G HA3 0.568 4.530 3.960 0.002 0.000 0.305 348 G C -1.960 173.014 174.900 0.124 0.000 1.260 348 G CA 0.183 45.340 45.100 0.095 0.000 0.853 348 G HN 0.992 nan 8.290 nan 0.000 0.480 349 V N -0.445 119.528 119.914 0.099 0.000 3.204 349 V HA 0.713 4.835 4.120 0.002 0.000 0.298 349 V C -0.965 175.085 176.094 -0.073 0.000 1.328 349 V CA -0.846 61.523 62.300 0.114 0.000 1.035 349 V CB 2.095 34.040 31.823 0.203 0.000 1.095 349 V HN 1.032 nan 8.190 nan 0.000 0.442 350 K N 2.684 122.846 120.400 -0.397 0.000 2.249 350 K HA 0.720 5.041 4.320 0.002 0.000 0.280 350 K C -0.054 176.498 176.600 -0.080 0.000 1.033 350 K CA 0.603 56.656 56.287 -0.389 0.000 0.946 350 K CB 1.162 33.137 32.500 -0.874 0.000 1.005 350 K HN 1.038 nan 8.250 nan 0.000 0.469 351 G N 2.241 111.047 108.800 0.009 0.000 2.870 351 G HA2 0.689 4.650 3.960 0.002 0.000 0.299 351 G HA3 0.689 4.650 3.960 0.002 0.000 0.299 351 G C -1.558 173.454 174.900 0.187 0.000 1.324 351 G CA -0.839 44.338 45.100 0.128 0.000 0.808 351 G HN 0.650 nan 8.290 nan 0.000 0.535 352 F N -1.369 118.561 119.950 -0.034 0.000 2.831 352 F HA 0.880 5.408 4.527 0.002 0.000 0.318 352 F C -0.430 175.346 175.800 -0.040 0.000 1.174 352 F CA -0.947 57.021 58.000 -0.053 0.000 0.918 352 F CB 1.471 40.429 39.000 -0.069 0.000 1.364 352 F HN 1.093 nan 8.300 nan 0.000 0.475 353 S N -0.690 114.844 115.700 -0.277 0.000 2.615 353 S HA 0.701 5.173 4.470 0.002 0.000 0.269 353 S C -2.365 172.198 174.600 -0.062 0.000 1.161 353 S CA -0.783 57.257 58.200 -0.267 0.000 0.817 353 S CB 1.706 64.822 63.200 -0.141 0.000 1.131 353 S HN 0.806 nan 8.310 nan 0.000 0.467 354 Y N 0.666 121.057 120.300 0.152 0.000 2.376 354 Y HA 0.524 5.075 4.550 0.002 0.000 0.326 354 Y C -0.630 175.385 175.900 0.192 0.000 0.970 354 Y CA -0.679 57.497 58.100 0.127 0.000 1.248 354 Y CB 1.547 40.057 38.460 0.083 0.000 1.117 354 Y HN 0.569 nan 8.280 nan 0.000 0.476 355 L N 4.372 125.783 121.223 0.313 0.000 2.272 355 L HA 0.359 4.700 4.340 0.002 0.000 0.284 355 L C -0.526 176.483 176.870 0.231 0.000 1.045 355 L CA -0.106 54.869 54.840 0.224 0.000 0.842 355 L CB 0.779 42.935 42.059 0.160 0.000 1.224 355 L HN 0.588 nan 8.230 nan 0.000 0.430 356 D N 2.675 123.190 120.400 0.191 0.000 3.060 356 D HA 0.376 5.017 4.640 0.002 0.000 0.326 356 D C 0.699 177.066 176.300 0.112 0.000 1.253 356 D CA 0.623 54.722 54.000 0.166 0.000 0.737 356 D CB 0.655 41.573 40.800 0.197 0.000 1.260 356 D HN 0.620 nan 8.370 nan 0.000 0.542 357 G N -0.065 108.785 108.800 0.084 0.000 2.611 357 G HA2 -0.390 3.571 3.960 0.002 0.000 0.301 357 G HA3 -0.390 3.571 3.960 0.002 0.000 0.301 357 G C 1.297 176.222 174.900 0.041 0.000 1.233 357 G CA 0.168 45.300 45.100 0.054 0.000 0.993 357 G HN 0.566 nan 8.290 nan 0.000 0.553 358 V N 1.533 121.466 119.914 0.031 0.000 2.688 358 V HA -0.094 4.027 4.120 0.002 0.000 0.256 358 V C 1.800 177.907 176.094 0.021 0.000 1.084 358 V CA 2.499 64.809 62.300 0.015 0.000 1.103 358 V CB -0.519 31.314 31.823 0.018 0.000 0.688 358 V HN 0.665 nan 8.190 nan 0.000 0.480 359 N N 0.518 119.259 118.700 0.068 0.000 3.209 359 N HA 0.061 4.803 4.740 0.002 0.000 0.309 359 N C -0.469 175.169 175.510 0.212 0.000 1.384 359 N CA 0.089 53.218 53.050 0.132 0.000 1.173 359 N CB 0.015 38.574 38.487 0.121 0.000 1.460 359 N HN 0.257 nan 8.380 nan 0.000 0.534 360 T N 0.467 115.091 114.554 0.117 0.000 2.786 360 T HA 0.343 4.694 4.350 0.002 0.000 0.283 360 T C -0.966 173.799 174.700 0.108 0.000 0.992 360 T CA -0.304 61.896 62.100 0.166 0.000 0.954 360 T CB 0.526 69.442 68.868 0.079 0.000 0.934 360 T HN 0.197 nan 8.240 nan 0.000 0.440 361 W N 3.049 124.438 121.300 0.147 0.000 2.666 361 W HA 0.700 5.361 4.660 0.002 0.000 0.334 361 W C -0.861 175.669 176.519 0.018 0.000 1.051 361 W CA -0.869 56.563 57.345 0.145 0.000 1.224 361 W CB 1.228 30.892 29.460 0.340 0.000 1.405 361 W HN 0.352 nan 8.180 nan 0.000 0.513 362 L N 2.830 124.131 121.223 0.130 0.000 2.362 362 L HA 0.898 5.239 4.340 0.002 0.000 0.271 362 L C 0.465 177.188 176.870 -0.245 0.000 1.002 362 L CA -1.104 53.656 54.840 -0.133 0.000 0.818 362 L CB 1.555 43.532 42.059 -0.137 0.000 1.298 362 L HN 0.549 nan 8.230 nan 0.000 0.420 363 G N 1.551 110.030 108.800 -0.535 0.000 2.432 363 G HA2 0.854 4.815 3.960 0.002 0.000 0.331 363 G HA3 0.854 4.815 3.960 0.002 0.000 0.331 363 G C -1.054 173.523 174.900 -0.538 0.000 1.170 363 G CA -0.535 44.257 45.100 -0.513 0.000 0.943 363 G HN 0.777 nan 8.290 nan 0.000 0.483 364 R N -1.123 118.877 120.500 -0.833 0.000 2.712 364 R HA 0.614 4.956 4.340 0.002 0.000 0.272 364 R C -0.325 175.578 176.300 -0.662 0.000 1.032 364 R CA -0.876 54.868 56.100 -0.593 0.000 0.874 364 R CB 0.295 30.414 30.300 -0.301 0.000 1.256 364 R HN 0.646 nan 8.270 nan 0.000 0.468 365 T N -0.772 113.629 114.554 -0.255 0.000 2.926 365 T HA 0.251 4.602 4.350 0.002 0.000 0.307 365 T C 1.289 175.934 174.700 -0.092 0.000 1.059 365 T CA -0.600 61.449 62.100 -0.084 0.000 1.122 365 T CB 0.516 69.420 68.868 0.060 0.000 0.972 365 T HN 0.551 nan 8.240 nan 0.000 0.545 366 I N 1.020 121.564 120.570 -0.043 0.000 2.233 366 I HA -0.049 4.123 4.170 0.002 0.000 0.243 366 I C 1.996 178.104 176.117 -0.014 0.000 1.093 366 I CA 0.619 61.900 61.300 -0.033 0.000 1.380 366 I CB -0.269 37.724 38.000 -0.011 0.000 1.067 366 I HN 0.704 nan 8.210 nan 0.000 0.413 367 S N 1.532 117.237 115.700 0.008 0.000 2.537 367 S HA 0.060 4.531 4.470 0.002 0.000 0.286 367 S C 1.151 175.765 174.600 0.022 0.000 1.299 367 S CA -0.413 57.798 58.200 0.019 0.000 1.067 367 S CB 0.462 63.688 63.200 0.044 0.000 0.864 367 S HN 0.341 nan 8.310 nan 0.000 0.494 368 I N 1.397 121.978 120.570 0.018 0.000 3.428 368 I HA 0.161 4.332 4.170 0.002 0.000 0.286 368 I C 0.547 176.686 176.117 0.036 0.000 1.287 368 I CA 0.626 61.938 61.300 0.020 0.000 1.396 368 I CB -0.064 37.944 38.000 0.013 0.000 1.062 368 I HN 0.465 nan 8.210 nan 0.000 0.471 369 D N 1.304 121.732 120.400 0.046 0.000 2.431 369 D HA 0.111 4.752 4.640 0.002 0.000 0.227 369 D C 0.880 177.227 176.300 0.079 0.000 1.030 369 D CA 0.733 54.766 54.000 0.055 0.000 0.897 369 D CB 0.688 41.519 40.800 0.051 0.000 1.058 369 D HN 0.526 nan 8.370 nan 0.000 0.500 370 S N -0.376 115.386 115.700 0.104 0.000 2.607 370 S HA 0.483 4.954 4.470 0.002 0.000 0.273 370 S C -0.511 174.196 174.600 0.177 0.000 1.148 370 S CA -1.025 57.265 58.200 0.150 0.000 0.833 370 S CB 2.043 65.370 63.200 0.211 0.000 1.130 370 S HN -0.116 nan 8.310 nan 0.000 0.470 371 R N 1.903 122.531 120.500 0.214 0.000 2.853 371 R HA 0.352 4.693 4.340 0.002 0.000 0.238 371 R C -0.196 176.315 176.300 0.351 0.000 1.538 371 R CA 0.115 56.365 56.100 0.250 0.000 1.166 371 R CB -0.619 29.820 30.300 0.230 0.000 1.201 371 R HN 0.734 nan 8.270 nan 0.000 0.606 372 S N -0.133 115.716 115.700 0.249 0.000 2.536 372 S HA 0.742 5.214 4.470 0.002 0.000 0.271 372 S C -0.018 174.636 174.600 0.090 0.000 1.134 372 S CA -0.430 57.866 58.200 0.161 0.000 0.897 372 S CB 2.191 65.395 63.200 0.007 0.000 1.094 372 S HN 0.722 nan 8.310 nan 0.000 0.473 373 G N 0.737 109.582 108.800 0.075 0.000 2.825 373 G HA2 0.072 4.033 3.960 0.002 0.000 0.684 373 G HA3 0.072 4.033 3.960 0.002 0.000 0.684 373 G C -1.178 173.838 174.900 0.194 0.000 1.528 373 G CA -0.214 44.943 45.100 0.096 0.000 0.963 373 G HN 1.654 nan 8.290 nan 0.000 0.577 374 Y N 0.579 120.928 120.300 0.083 0.000 2.552 374 Y HA 0.601 5.152 4.550 0.002 0.000 0.337 374 Y C -0.280 175.670 175.900 0.084 0.000 1.094 374 Y CA -0.134 58.019 58.100 0.088 0.000 1.028 374 Y CB 1.853 40.390 38.460 0.129 0.000 1.321 374 Y HN 1.101 nan 8.280 nan 0.000 0.456 375 E N 4.337 124.430 120.200 -0.177 0.000 2.392 375 E HA 0.506 4.857 4.350 0.002 0.000 0.279 375 E C -1.870 174.654 176.600 -0.127 0.000 0.964 375 E CA -1.234 55.151 56.400 -0.025 0.000 0.777 375 E CB 2.119 31.807 29.700 -0.021 0.000 1.249 375 E HN 0.351 nan 8.360 nan 0.000 0.449 376 M N 2.387 122.028 119.600 0.068 0.000 2.336 376 M HA 0.499 4.980 4.480 0.002 0.000 0.342 376 M C -1.034 175.468 176.300 0.336 0.000 1.128 376 M CA -0.716 54.670 55.300 0.144 0.000 1.016 376 M CB 0.967 33.627 32.600 0.101 0.000 1.665 376 M HN 0.622 nan 8.290 nan 0.000 0.445 377 L N 2.372 123.753 121.223 0.263 0.000 2.410 377 L HA 0.514 4.855 4.340 0.002 0.000 0.270 377 L C -0.088 176.654 176.870 -0.213 0.000 0.983 377 L CA -0.733 54.134 54.840 0.045 0.000 0.822 377 L CB 2.514 44.546 42.059 -0.046 0.000 1.285 377 L HN 0.616 nan 8.230 nan 0.000 0.409 378 K N 2.857 122.822 120.400 -0.726 0.000 2.285 378 K HA 0.497 4.818 4.320 0.002 0.000 0.286 378 K C -1.308 175.021 176.600 -0.452 0.000 1.072 378 K CA -0.363 55.302 56.287 -1.036 0.000 0.913 378 K CB 1.056 32.681 32.500 -1.459 0.000 1.067 378 K HN 0.390 nan 8.250 nan 0.000 0.479 379 V N 7.667 127.408 119.914 -0.289 0.000 2.305 379 V HA 0.251 4.372 4.120 0.002 0.000 0.275 379 V C -2.326 173.689 176.094 -0.131 0.000 1.020 379 V CA -2.125 60.075 62.300 -0.167 0.000 0.811 379 V CB 1.188 32.939 31.823 -0.119 0.000 1.031 379 V HN 0.809 nan 8.190 nan 0.000 0.439 380 P HA 0.161 nan 4.420 nan 0.000 0.268 380 P C 0.373 177.650 177.300 -0.039 0.000 1.204 380 P CA 0.292 63.350 63.100 -0.070 0.000 0.768 380 P CB 0.210 31.874 31.700 -0.060 0.000 0.842 381 N N 1.121 119.813 118.700 -0.014 0.000 2.740 381 N HA -0.233 4.508 4.740 0.002 0.000 0.248 381 N C 0.974 176.480 175.510 -0.007 0.000 1.062 381 N CA 0.937 53.986 53.050 -0.002 0.000 0.704 381 N CB -1.288 37.196 38.487 -0.004 0.000 0.968 381 N HN 0.519 nan 8.380 nan 0.000 0.547 382 A N 0.143 122.957 122.820 -0.010 0.000 1.940 382 A HA -0.140 4.181 4.320 0.002 0.000 0.219 382 A C 2.271 179.853 177.584 -0.003 0.000 1.176 382 A CA 1.664 53.691 52.037 -0.017 0.000 0.631 382 A CB -0.194 18.793 19.000 -0.022 0.000 0.814 382 A HN 0.345 nan 8.150 nan 0.000 0.446 383 L N 0.212 121.443 121.223 0.014 0.000 2.056 383 L HA -0.102 4.239 4.340 0.002 0.000 0.207 383 L C 2.482 179.365 176.870 0.022 0.000 1.078 383 L CA 2.944 57.798 54.840 0.023 0.000 0.749 383 L CB -0.615 41.462 42.059 0.031 0.000 0.901 383 L HN 0.523 nan 8.230 nan 0.000 0.433 384 T N -4.451 110.113 114.554 0.016 0.000 3.014 384 T HA 0.095 4.446 4.350 0.002 0.000 0.250 384 T C 0.552 175.256 174.700 0.006 0.000 1.060 384 T CA 0.052 62.160 62.100 0.014 0.000 1.040 384 T CB -0.229 68.648 68.868 0.014 0.000 0.971 384 T HN 0.301 nan 8.240 nan 0.000 0.497 385 D N 2.692 123.090 120.400 -0.003 0.000 2.414 385 D HA 0.185 4.826 4.640 0.002 0.000 0.232 385 D C -0.084 176.205 176.300 -0.018 0.000 1.070 385 D CA -0.622 53.372 54.000 -0.010 0.000 0.839 385 D CB 1.385 42.176 40.800 -0.015 0.000 1.079 385 D HN 0.213 nan 8.370 nan 0.000 0.521 386 D N 2.597 122.987 120.400 -0.017 0.000 2.324 386 D HA -0.045 4.597 4.640 0.002 0.000 0.235 386 D C 0.332 176.607 176.300 -0.041 0.000 1.095 386 D CA 0.279 54.262 54.000 -0.028 0.000 0.871 386 D CB 0.059 40.848 40.800 -0.018 0.000 0.906 386 D HN 0.341 nan 8.370 nan 0.000 0.522 387 K N 0.107 120.485 120.400 -0.037 0.000 2.506 387 K HA 0.116 4.437 4.320 0.002 0.000 0.204 387 K C -0.191 176.381 176.600 -0.047 0.000 1.045 387 K CA -0.240 56.022 56.287 -0.042 0.000 1.074 387 K CB 0.939 33.420 32.500 -0.031 0.000 0.842 387 K HN 0.087 nan 8.250 nan 0.000 0.514 388 S N 1.534 117.203 115.700 -0.051 0.000 2.474 388 S HA 0.291 4.762 4.470 0.002 0.000 0.276 388 S C 0.018 174.579 174.600 -0.067 0.000 1.227 388 S CA -0.672 57.496 58.200 -0.054 0.000 1.050 388 S CB 1.081 64.250 63.200 -0.050 0.000 0.939 388 S HN -0.052 nan 8.310 nan 0.000 0.490 389 K N 2.332 122.693 120.400 -0.065 0.000 2.139 389 K HA 0.544 4.865 4.320 0.002 0.000 0.243 389 K C -2.829 173.723 176.600 -0.081 0.000 0.983 389 K CA -2.560 53.685 56.287 -0.069 0.000 0.890 389 K CB 0.136 32.602 32.500 -0.057 0.000 1.090 389 K HN 0.324 nan 8.250 nan 0.000 0.445 390 P HA 0.100 nan 4.420 nan 0.000 0.265 390 P C 0.153 177.394 177.300 -0.097 0.000 1.193 390 P CA 0.234 63.271 63.100 -0.105 0.000 0.765 390 P CB 0.534 32.181 31.700 -0.088 0.000 0.823 391 T N 0.413 114.888 114.554 -0.132 0.000 2.990 391 T HA 0.087 4.438 4.350 0.002 0.000 0.249 391 T C 0.339 174.986 174.700 -0.089 0.000 1.039 391 T CA 0.567 62.605 62.100 -0.104 0.000 1.036 391 T CB 0.176 68.972 68.868 -0.120 0.000 0.994 391 T HN 0.452 nan 8.240 nan 0.000 0.489 395 Q N -0.293 119.757 119.800 0.417 0.000 2.313 395 Q HA 0.512 4.854 4.340 0.002 0.000 0.255 395 Q C -1.141 175.038 176.000 0.299 0.000 0.944 395 Q CA -0.518 55.510 55.803 0.374 0.000 0.881 395 Q CB 1.838 30.854 28.738 0.463 0.000 1.375 395 Q HN 0.589 nan 8.270 nan 0.000 0.422 396 T N 4.950 119.657 114.554 0.255 0.000 2.832 396 T HA 0.272 4.623 4.350 0.002 0.000 0.296 396 T C 0.827 175.703 174.700 0.293 0.000 0.968 396 T CA -0.306 61.929 62.100 0.225 0.000 1.107 396 T CB 0.541 69.513 68.868 0.172 0.000 0.916 396 T HN 0.484 nan 8.240 nan 0.000 0.517 397 I N 2.278 123.041 120.570 0.322 0.000 3.194 397 I HA 0.194 4.365 4.170 0.002 0.000 0.271 397 I C 0.467 176.799 176.117 0.358 0.000 1.150 397 I CA 0.677 62.223 61.300 0.411 0.000 1.440 397 I CB 0.105 38.394 38.000 0.482 0.000 1.276 397 I HN 0.304 nan 8.210 nan 0.000 0.457 398 V N 2.990 123.078 119.914 0.291 0.000 2.588 398 V HA 0.396 4.517 4.120 0.002 0.000 0.304 398 V C 0.041 176.212 176.094 0.129 0.000 1.042 398 V CA -0.766 61.653 62.300 0.198 0.000 0.877 398 V CB 2.613 34.569 31.823 0.221 0.000 0.996 398 V HN 0.021 nan 8.190 nan 0.000 0.425 399 L N 2.610 123.865 121.223 0.054 0.000 2.452 399 L HA 0.282 4.623 4.340 0.002 0.000 0.267 399 L C 1.731 178.588 176.870 -0.022 0.000 1.188 399 L CA 0.129 54.978 54.840 0.016 0.000 0.821 399 L CB 0.079 42.129 42.059 -0.015 0.000 1.102 399 L HN 0.751 nan 8.230 nan 0.000 0.470 400 N N 0.045 118.725 118.700 -0.033 0.000 2.258 400 N HA -0.193 4.548 4.740 0.002 0.000 0.187 400 N C 1.299 176.710 175.510 -0.166 0.000 1.012 400 N CA 1.470 54.477 53.050 -0.071 0.000 0.870 400 N CB 0.210 38.664 38.487 -0.055 0.000 0.977 400 N HN 0.859 nan 8.380 nan 0.000 0.434 401 T N -2.619 111.828 114.554 -0.177 0.000 3.160 401 T HA 0.048 4.399 4.350 0.002 0.000 0.257 401 T C -0.080 174.367 174.700 -0.422 0.000 1.147 401 T CA 0.354 62.292 62.100 -0.270 0.000 1.064 401 T CB 0.062 68.826 68.868 -0.174 0.000 0.949 401 T HN 0.055 nan 8.240 nan 0.000 0.526 402 D N -0.039 120.151 120.400 -0.351 0.000 2.419 402 D HA 0.312 4.953 4.640 0.002 0.000 0.234 402 D C -0.827 175.301 176.300 -0.286 0.000 1.014 402 D CA -0.765 53.003 54.000 -0.386 0.000 0.919 402 D CB 1.133 41.858 40.800 -0.124 0.000 1.366 402 D HN 0.359 nan 8.370 nan 0.000 0.490 403 W N 1.028 122.357 121.300 0.048 0.000 2.218 403 W HA 0.260 4.921 4.660 0.002 0.000 0.326 403 W C 1.254 177.827 176.519 0.090 0.000 1.276 403 W CA -0.345 57.035 57.345 0.059 0.000 1.210 403 W CB 0.706 30.186 29.460 0.033 0.000 1.143 403 W HN 0.301 nan 8.180 nan 0.000 0.563 404 S N 1.462 117.387 115.700 0.374 0.000 4.400 404 S HA 0.966 5.437 4.470 0.002 0.000 0.209 404 S C 0.352 175.108 174.600 0.260 0.000 1.056 404 S CA -0.108 58.267 58.200 0.292 0.000 1.814 404 S CB 0.962 64.368 63.200 0.343 0.000 0.808 404 S HN 0.960 nan 8.310 nan 0.000 0.749 405 G N -0.514 108.448 108.800 0.270 0.000 2.439 405 G HA2 0.271 4.232 3.960 0.002 0.000 0.186 405 G HA3 0.271 4.232 3.960 0.002 0.000 0.186 405 G C -1.711 173.422 174.900 0.388 0.000 1.260 405 G CA -0.797 44.455 45.100 0.253 0.000 1.020 405 G HN 0.494 nan 8.290 nan 0.000 0.470 406 Y N 1.628 122.032 120.300 0.174 0.000 2.457 406 Y HA 0.565 5.116 4.550 0.002 0.000 0.341 406 Y C 1.257 177.248 175.900 0.153 0.000 1.240 406 Y CA -0.451 57.764 58.100 0.192 0.000 1.437 406 Y CB 1.039 39.636 38.460 0.229 0.000 1.328 406 Y HN 0.825 nan 8.280 nan 0.000 0.588 407 S N -0.316 115.475 115.700 0.153 0.000 2.579 407 S HA 0.947 5.418 4.470 0.002 0.000 0.272 407 S C -0.474 173.926 174.600 -0.333 0.000 1.141 407 S CA -0.538 57.537 58.200 -0.208 0.000 0.843 407 S CB 2.295 65.510 63.200 0.026 0.000 1.122 407 S HN 1.015 nan 8.310 nan 0.000 0.468 408 G N 0.477 108.738 108.800 -0.899 0.000 2.667 408 G HA2 0.572 4.533 3.960 0.002 0.000 0.294 408 G HA3 0.572 4.533 3.960 0.002 0.000 0.294 408 G C -1.021 173.596 174.900 -0.472 0.000 1.467 408 G CA -0.602 44.227 45.100 -0.451 0.000 0.852 408 G HN 1.133 nan 8.290 nan 0.000 0.521 409 S N -0.501 115.122 115.700 -0.130 0.000 2.586 409 S HA 0.855 5.327 4.470 0.002 0.000 0.274 409 S C -0.501 174.259 174.600 0.267 0.000 1.281 409 S CA -0.561 57.635 58.200 -0.006 0.000 1.035 409 S CB 1.105 64.361 63.200 0.093 0.000 0.962 409 S HN 1.578 nan 8.310 nan 0.000 0.512 410 F N -0.828 119.190 119.950 0.113 0.000 2.645 410 F HA 0.818 5.346 4.527 0.002 0.000 0.310 410 F C -0.704 175.141 175.800 0.076 0.000 1.102 410 F CA -1.275 56.795 58.000 0.117 0.000 0.952 410 F CB 1.053 40.132 39.000 0.131 0.000 1.326 410 F HN 0.541 nan 8.300 nan 0.000 0.456 411 M N -0.509 119.109 119.600 0.030 0.000 2.514 411 M HA 0.224 4.705 4.480 0.002 0.000 0.333 411 M C -0.608 175.704 176.300 0.020 0.000 1.663 411 M CA -0.348 54.854 55.300 -0.163 0.000 1.388 411 M CB 0.639 33.135 32.600 -0.173 0.000 2.264 411 M HN 0.780 nan 8.290 nan 0.000 0.796 412 W N 0.778 122.130 121.300 0.088 0.000 4.374 412 W HA -0.202 4.459 4.660 0.001 0.000 0.313 412 W C 0.067 176.635 176.519 0.083 0.000 1.129 412 W CA 0.766 58.159 57.345 0.081 0.000 0.761 412 W CB -2.271 27.208 29.460 0.031 0.000 2.171 412 W HN 0.630 nan 8.180 nan 0.000 1.566 413 A N 0.623 123.560 122.820 0.196 0.000 2.340 413 A HA 0.434 4.756 4.320 0.002 0.000 0.268 413 A C 0.557 178.211 177.584 0.116 0.000 1.100 413 A CA -0.211 51.918 52.037 0.152 0.000 0.803 413 A CB 0.441 19.518 19.000 0.128 0.000 1.043 413 A HN 0.217 nan 8.150 nan 0.000 0.488 414 E N -0.049 120.204 120.200 0.089 0.000 2.354 414 E HA 0.493 4.844 4.350 0.002 0.000 0.269 414 E C 0.380 177.002 176.600 0.037 0.000 1.036 414 E CA 0.647 57.083 56.400 0.061 0.000 0.876 414 E CB 1.002 30.733 29.700 0.051 0.000 1.009 414 E HN 1.068 nan 8.360 nan 0.000 0.416 415 G N 1.427 110.235 108.800 0.013 0.000 2.352 415 G HA2 -0.083 3.878 3.960 0.002 0.000 0.302 415 G HA3 -0.083 3.878 3.960 0.002 0.000 0.302 415 G C -0.077 174.797 174.900 -0.042 0.000 1.370 415 G CA -0.320 44.774 45.100 -0.010 0.000 0.918 415 G HN 0.609 nan 8.290 nan 0.000 0.610 416 E N -1.836 118.328 120.200 -0.059 0.000 2.385 416 E HA 0.281 4.632 4.350 0.002 0.000 0.194 416 E C 1.101 177.614 176.600 -0.146 0.000 1.013 416 E CA 0.788 57.137 56.400 -0.084 0.000 0.866 416 E CB 0.198 29.861 29.700 -0.062 0.000 0.832 416 E HN 1.138 nan 8.360 nan 0.000 0.500 417 c N -0.962 117.548 118.600 -0.149 0.000 3.173 417 c HA 0.596 5.167 4.570 0.002 0.000 0.310 417 c C -0.960 173.050 174.090 -0.133 0.000 1.306 417 c CA -1.501 54.708 56.329 -0.201 0.000 1.426 417 c CB 0.328 42.769 42.510 -0.116 0.000 1.800 417 c HN 0.135 nan 8.230 nan 0.000 0.470 418 Y N 1.131 121.402 120.300 -0.048 0.000 2.402 418 Y HA 0.463 5.014 4.550 0.002 0.000 0.333 418 Y C 1.100 176.928 175.900 -0.120 0.000 1.076 418 Y CA 0.039 58.098 58.100 -0.068 0.000 1.299 418 Y CB 0.371 38.810 38.460 -0.035 0.000 1.197 418 Y HN 0.743 nan 8.280 nan 0.000 0.517 419 R N 2.797 123.315 120.500 0.031 0.000 2.248 419 R HA 0.586 4.927 4.340 0.002 0.000 0.328 419 R C -0.314 175.835 176.300 -0.252 0.000 1.067 419 R CA -0.456 55.568 56.100 -0.126 0.000 0.924 419 R CB 0.260 30.497 30.300 -0.105 0.000 1.013 419 R HN 0.817 nan 8.270 nan 0.000 0.454 420 A N 3.967 126.544 122.820 -0.404 0.000 2.425 420 A HA 0.363 4.684 4.320 0.002 0.000 0.249 420 A C -0.492 176.842 177.584 -0.417 0.000 1.084 420 A CA -0.357 51.316 52.037 -0.607 0.000 0.781 420 A CB 0.350 18.639 19.000 -1.184 0.000 1.019 420 A HN 0.875 nan 8.150 nan 0.000 0.490 421 c N 0.417 118.723 118.600 -0.489 0.000 3.171 421 c HA 0.894 5.465 4.570 0.002 0.000 0.308 421 c C -0.644 173.179 174.090 -0.446 0.000 1.334 421 c CA -0.538 55.408 56.329 -0.639 0.000 1.473 421 c CB 1.146 42.706 42.510 -1.583 0.000 1.866 421 c HN 1.013 nan 8.230 nan 0.000 0.465 422 F N -0.066 119.582 119.950 -0.504 0.000 2.745 422 F HA 0.880 5.408 4.527 0.002 0.000 0.316 422 F C -1.361 174.361 175.800 -0.129 0.000 1.155 422 F CA -1.193 56.496 58.000 -0.519 0.000 0.937 422 F CB 0.959 39.291 39.000 -1.114 0.000 1.361 422 F HN 0.707 nan 8.300 nan 0.000 0.472 423 Y N -0.562 119.724 120.300 -0.024 0.000 2.581 423 Y HA 0.881 5.432 4.550 0.002 0.000 0.345 423 Y C -2.145 173.754 175.900 -0.001 0.000 1.036 423 Y CA -2.086 55.971 58.100 -0.071 0.000 1.042 423 Y CB 1.510 39.949 38.460 -0.035 0.000 1.289 423 Y HN 0.621 nan 8.280 nan 0.000 0.471 424 V N 1.845 121.771 119.914 0.021 0.000 2.709 424 V HA 0.353 4.474 4.120 0.002 0.000 0.308 424 V C -0.626 175.566 176.094 0.162 0.000 1.062 424 V CA -1.005 61.276 62.300 -0.032 0.000 0.901 424 V CB 1.649 33.357 31.823 -0.191 0.000 1.003 424 V HN 0.903 nan 8.190 nan 0.000 0.425 425 E N 4.046 124.381 120.200 0.224 0.000 2.301 425 E HA 0.566 4.917 4.350 0.002 0.000 0.275 425 E C -1.455 175.229 176.600 0.140 0.000 1.030 425 E CA -0.551 55.958 56.400 0.181 0.000 0.852 425 E CB 1.171 30.994 29.700 0.203 0.000 1.060 425 E HN 0.635 nan 8.360 nan 0.000 0.401 426 L N 6.339 127.631 121.223 0.115 0.000 2.388 426 L HA 0.416 4.758 4.340 0.002 0.000 0.267 426 L C -0.495 176.444 176.870 0.116 0.000 0.995 426 L CA -0.582 54.345 54.840 0.144 0.000 0.864 426 L CB 0.897 43.041 42.059 0.141 0.000 1.216 426 L HN 0.514 nan 8.230 nan 0.000 0.430 427 I N 3.069 123.699 120.570 0.099 0.000 2.428 427 I HA 0.465 4.637 4.170 0.002 0.000 0.289 427 I C 0.090 176.194 176.117 -0.021 0.000 1.019 427 I CA -0.599 60.710 61.300 0.016 0.000 1.351 427 I CB 0.767 38.727 38.000 -0.065 0.000 1.412 427 I HN 0.496 nan 8.210 nan 0.000 0.513 428 R N 3.450 123.940 120.500 -0.017 0.000 2.837 428 R HA 0.785 5.126 4.340 0.002 0.000 0.271 428 R C 0.103 176.315 176.300 -0.148 0.000 0.993 428 R CA -0.475 55.597 56.100 -0.048 0.000 0.931 428 R CB 1.400 31.780 30.300 0.134 0.000 1.206 428 R HN 0.929 nan 8.270 nan 0.000 0.474 429 G N 1.279 109.810 108.800 -0.448 0.000 2.527 429 G HA2 -0.260 3.701 3.960 0.002 0.000 0.227 429 G HA3 -0.260 3.701 3.960 0.002 0.000 0.227 429 G C -0.803 173.784 174.900 -0.521 0.000 1.291 429 G CA -0.563 44.103 45.100 -0.723 0.000 0.904 429 G HN 0.502 nan 8.290 nan 0.000 0.577 430 R N 1.572 121.799 120.500 -0.454 0.000 2.641 430 R HA 0.342 4.683 4.340 0.002 0.000 0.269 430 R C -0.880 175.234 176.300 -0.311 0.000 1.074 430 R CA -0.767 55.107 56.100 -0.376 0.000 1.133 430 R CB 0.921 31.018 30.300 -0.339 0.000 1.029 430 R HN 0.455 nan 8.270 nan 0.000 0.488 431 P HA -0.086 nan 4.420 nan 0.000 0.224 431 P C 0.134 177.241 177.300 -0.323 0.000 1.157 431 P CA 1.095 64.025 63.100 -0.284 0.000 0.799 431 P CB 0.406 31.978 31.700 -0.214 0.000 0.809 432 K N 0.488 120.628 120.400 -0.434 0.000 2.186 432 K HA 0.041 4.362 4.320 0.002 0.000 0.202 432 K C 0.857 177.245 176.600 -0.354 0.000 1.052 432 K CA 0.737 56.756 56.287 -0.447 0.000 0.965 432 K CB -0.038 31.920 32.500 -0.904 0.000 0.746 432 K HN 0.369 nan 8.250 nan 0.000 0.457 433 E N 2.730 122.679 120.200 -0.418 0.000 2.136 433 E HA 0.002 4.354 4.350 0.002 0.000 0.246 433 E C 0.112 176.470 176.600 -0.403 0.000 1.017 433 E CA -0.223 55.977 56.400 -0.334 0.000 0.883 433 E CB 0.402 29.896 29.700 -0.344 0.000 1.199 433 E HN 0.230 nan 8.360 nan 0.000 0.447 434 D N 1.897 122.093 120.400 -0.340 0.000 2.350 434 D HA -0.178 4.464 4.640 0.002 0.000 0.216 434 D C 0.911 176.931 176.300 -0.466 0.000 0.968 434 D CA 0.554 54.315 54.000 -0.397 0.000 0.894 434 D CB 0.212 40.837 40.800 -0.291 0.000 0.909 434 D HN 0.201 nan 8.370 nan 0.000 0.520 435 K N 0.696 120.871 120.400 -0.375 0.000 2.486 435 K HA 0.047 4.368 4.320 0.002 0.000 0.194 435 K C 1.010 177.375 176.600 -0.392 0.000 1.033 435 K CA 0.199 56.296 56.287 -0.317 0.000 1.004 435 K CB 0.640 33.032 32.500 -0.180 0.000 0.798 435 K HN 0.220 nan 8.250 nan 0.000 0.495 436 V N -3.860 115.703 119.914 -0.584 0.000 2.994 436 V HA 0.332 4.453 4.120 0.002 0.000 0.318 436 V C -0.077 175.512 176.094 -0.841 0.000 1.085 436 V CA -1.076 60.833 62.300 -0.652 0.000 0.998 436 V CB 1.150 32.351 31.823 -1.036 0.000 1.063 436 V HN 0.150 nan 8.190 nan 0.000 0.447 437 W N 0.728 121.847 121.300 -0.301 0.000 3.278 437 W HA 0.372 5.033 4.660 0.002 0.000 0.308 437 W C 0.664 177.133 176.519 -0.083 0.000 1.253 437 W CA -0.439 56.820 57.345 -0.143 0.000 1.759 437 W CB 0.340 29.787 29.460 -0.022 0.000 1.093 437 W HN 0.791 nan 8.180 nan 0.000 0.648 438 W N -0.675 120.609 121.300 -0.027 0.000 2.758 438 W HA 0.762 5.423 4.660 0.002 0.000 0.355 438 W C -0.848 175.590 176.519 -0.135 0.000 1.223 438 W CA -1.091 56.221 57.345 -0.055 0.000 1.182 438 W CB 0.321 29.749 29.460 -0.054 0.000 1.464 438 W HN -0.539 nan 8.180 nan 0.000 0.630 439 T N 1.622 116.396 114.554 0.367 0.000 2.906 439 T HA 0.353 4.704 4.350 0.002 0.000 0.302 439 T C -0.696 174.158 174.700 0.256 0.000 1.002 439 T CA -0.182 62.047 62.100 0.214 0.000 0.988 439 T CB 1.694 70.566 68.868 0.008 0.000 0.972 439 T HN 0.485 nan 8.240 nan 0.000 0.447 440 S N 2.472 118.343 115.700 0.285 0.000 2.971 440 S HA 0.837 5.308 4.470 0.002 0.000 0.320 440 S C -1.501 173.116 174.600 0.027 0.000 1.111 440 S CA -0.724 57.494 58.200 0.030 0.000 0.870 440 S CB 1.189 64.255 63.200 -0.223 0.000 1.331 440 S HN 0.910 nan 8.310 nan 0.000 0.635 441 N N -0.531 118.159 118.700 -0.017 0.000 3.046 441 N HA 0.367 5.108 4.740 0.002 0.000 0.243 441 N C -1.436 174.077 175.510 0.004 0.000 1.452 441 N CA -0.431 52.627 53.050 0.014 0.000 0.882 441 N CB 1.147 39.641 38.487 0.011 0.000 1.425 441 N HN 0.657 nan 8.380 nan 0.000 0.517 442 S N -0.375 115.343 115.700 0.031 0.000 2.841 442 S HA 0.805 5.276 4.470 0.002 0.000 0.318 442 S C -0.391 174.205 174.600 -0.007 0.000 1.127 442 S CA -0.770 57.441 58.200 0.019 0.000 0.883 442 S CB 1.242 64.473 63.200 0.052 0.000 1.271 442 S HN 0.563 nan 8.310 nan 0.000 0.567 443 I N 0.424 120.955 120.570 -0.065 0.000 2.689 443 I HA 0.687 4.858 4.170 0.002 0.000 0.299 443 I C -1.216 174.857 176.117 -0.075 0.000 1.059 443 I CA -1.147 60.055 61.300 -0.164 0.000 1.055 443 I CB 2.109 39.722 38.000 -0.644 0.000 1.243 443 I HN 0.490 nan 8.210 nan 0.000 0.425 444 V N 4.193 124.084 119.914 -0.039 0.000 2.789 444 V HA 0.764 4.885 4.120 0.002 0.000 0.311 444 V C -0.616 175.431 176.094 -0.079 0.000 1.073 444 V CA -0.043 62.236 62.300 -0.036 0.000 0.921 444 V CB 2.341 34.176 31.823 0.019 0.000 1.009 444 V HN 0.942 nan 8.190 nan 0.000 0.426 445 S N 5.817 121.469 115.700 -0.079 0.000 2.627 445 S HA 0.912 5.384 4.470 0.002 0.000 0.283 445 S C -0.913 173.544 174.600 -0.238 0.000 1.127 445 S CA -0.878 57.261 58.200 -0.102 0.000 0.863 445 S CB 2.182 65.579 63.200 0.329 0.000 1.121 445 S HN 0.771 nan 8.310 nan 0.000 0.479 446 M N 0.954 120.235 119.600 -0.531 0.000 2.421 446 M HA 0.585 5.066 4.480 0.002 0.000 0.287 446 M C -1.714 174.306 176.300 -0.468 0.000 1.183 446 M CA -0.047 54.919 55.300 -0.557 0.000 0.916 446 M CB 2.206 34.283 32.600 -0.872 0.000 1.701 446 M HN 0.981 nan 8.290 nan 0.000 0.470 447 c N -0.111 118.220 118.600 -0.448 0.000 2.771 447 c HA 0.798 5.369 4.570 0.002 0.000 0.333 447 c C 0.160 174.044 174.090 -0.343 0.000 1.267 447 c CA -0.763 55.315 56.329 -0.418 0.000 1.721 447 c CB 2.229 44.394 42.510 -0.576 0.000 2.222 447 c HN 0.904 nan 8.230 nan 0.000 0.485 448 S N 0.716 116.152 115.700 -0.441 0.000 2.608 448 S HA 0.521 4.992 4.470 0.002 0.000 0.261 448 S C -0.185 174.218 174.600 -0.328 0.000 1.314 448 S CA -0.289 57.470 58.200 -0.735 0.000 0.992 448 S CB 0.927 63.630 63.200 -0.828 0.000 0.935 448 S HN 0.832 nan 8.310 nan 0.000 0.564 449 S N -0.381 115.078 115.700 -0.402 0.000 2.536 449 S HA 0.414 4.885 4.470 0.002 0.000 0.271 449 S C 0.780 175.182 174.600 -0.329 0.000 1.134 449 S CA -0.382 57.688 58.200 -0.216 0.000 0.897 449 S CB 1.172 64.319 63.200 -0.088 0.000 1.094 449 S HN 0.807 nan 8.310 nan 0.000 0.473 450 T N 0.385 114.794 114.554 -0.242 0.000 3.055 450 T HA 0.155 4.506 4.350 0.002 0.000 0.265 450 T C 0.437 174.976 174.700 -0.268 0.000 1.111 450 T CA 0.455 62.410 62.100 -0.242 0.000 1.118 450 T CB -0.193 68.590 68.868 -0.142 0.000 0.909 450 T HN 0.495 nan 8.240 nan 0.000 0.501 451 E N 1.177 121.256 120.200 -0.201 0.000 2.349 451 E HA 0.330 4.681 4.350 0.002 0.000 0.265 451 E C -0.953 175.513 176.600 -0.223 0.000 1.064 451 E CA -0.786 55.544 56.400 -0.117 0.000 0.886 451 E CB 0.443 30.126 29.700 -0.028 0.000 1.036 451 E HN 0.391 nan 8.360 nan 0.000 0.413 452 F N 1.952 121.916 119.950 0.024 0.000 2.377 452 F HA 0.208 4.736 4.527 0.002 0.000 0.360 452 F C 0.440 176.275 175.800 0.059 0.000 1.147 452 F CA -0.238 57.792 58.000 0.050 0.000 1.170 452 F CB 0.012 39.048 39.000 0.060 0.000 1.339 452 F HN 0.014 nan 8.300 nan 0.000 0.552 453 L N 2.196 123.515 121.223 0.160 0.000 2.379 453 L HA 0.585 4.926 4.340 0.002 0.000 0.269 453 L C 1.050 178.030 176.870 0.183 0.000 1.084 453 L CA -0.990 53.941 54.840 0.152 0.000 0.802 453 L CB 0.880 43.019 42.059 0.132 0.000 1.175 453 L HN 0.588 nan 8.230 nan 0.000 0.448 454 G N 0.885 109.776 108.800 0.153 0.000 2.544 454 G HA2 0.304 4.265 3.960 0.002 0.000 0.242 454 G HA3 0.304 4.265 3.960 0.002 0.000 0.242 454 G C -0.498 174.523 174.900 0.201 0.000 1.247 454 G CA -0.421 44.767 45.100 0.147 0.000 0.840 454 G HN 0.708 nan 8.290 nan 0.000 0.578 455 Q N -0.603 119.329 119.800 0.221 0.000 2.215 455 Q HA 0.600 4.941 4.340 0.002 0.000 0.256 455 Q C -1.257 174.942 176.000 0.332 0.000 0.972 455 Q CA -0.966 55.023 55.803 0.310 0.000 0.889 455 Q CB 2.162 31.083 28.738 0.304 0.000 1.281 455 Q HN 0.509 nan 8.270 nan 0.000 0.456 456 W N 1.597 123.007 121.300 0.182 0.000 3.032 456 W HA 0.329 4.990 4.660 0.002 0.000 0.341 456 W C -1.667 174.742 176.519 -0.182 0.000 1.202 456 W CA -1.044 56.260 57.345 -0.069 0.000 1.132 456 W CB 1.684 30.998 29.460 -0.244 0.000 1.465 456 W HN 0.889 nan 8.180 nan 0.000 0.576 457 D N 0.386 120.598 120.400 -0.313 0.000 2.198 457 D HA 0.292 4.933 4.640 0.002 0.000 0.247 457 D C -1.270 174.484 176.300 -0.911 0.000 1.010 457 D CA -0.347 53.434 54.000 -0.364 0.000 0.880 457 D CB 1.474 42.186 40.800 -0.146 0.000 1.209 457 D HN 0.358 nan 8.370 nan 0.000 0.451 458 W N 2.069 123.324 121.300 -0.075 0.000 2.433 458 W HA 0.294 4.955 4.660 0.002 0.000 0.288 458 W C -2.159 174.326 176.519 -0.057 0.000 0.986 458 W CA -1.520 55.761 57.345 -0.107 0.000 1.680 458 W CB 1.185 30.632 29.460 -0.022 0.000 1.615 458 W HN 0.181 nan 8.180 nan 0.000 0.416 459 P HA 0.058 nan 4.420 nan 0.000 0.276 459 P C 0.633 177.980 177.300 0.078 0.000 1.261 459 P CA 0.017 63.137 63.100 0.033 0.000 0.800 459 P CB 1.776 33.450 31.700 -0.043 0.000 1.066 460 D N 0.834 121.297 120.400 0.105 0.000 2.116 460 D HA -0.144 4.497 4.640 0.002 0.000 0.193 460 D C 1.461 177.822 176.300 0.102 0.000 0.998 460 D CA 2.939 57.009 54.000 0.117 0.000 0.836 460 D CB -0.716 40.170 40.800 0.143 0.000 0.951 460 D HN 0.701 nan 8.370 nan 0.000 0.449 461 G N -1.038 107.813 108.800 0.085 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 0.446 175.409 174.900 0.104 0.000 0.982 461 G CA 0.605 45.746 45.100 0.068 0.000 0.641 461 G HN 0.790 nan 8.290 nan 0.000 0.527 462 A N -0.014 122.900 122.820 0.157 0.000 2.313 462 A HA 0.679 5.000 4.320 0.002 0.000 0.261 462 A C 0.456 178.135 177.584 0.158 0.000 1.090 462 A CA 0.159 52.332 52.037 0.227 0.000 0.807 462 A CB 0.439 19.666 19.000 0.379 0.000 1.055 462 A HN 0.381 nan 8.150 nan 0.000 0.492 463 K N 1.898 122.362 120.400 0.108 0.000 2.316 463 K HA 0.293 4.615 4.320 0.002 0.000 0.267 463 K C 0.242 176.902 176.600 0.100 0.000 1.025 463 K CA -0.743 55.491 56.287 -0.088 0.000 0.896 463 K CB 1.309 33.452 32.500 -0.596 0.000 1.124 463 K HN 0.540 nan 8.250 nan 0.000 0.451 464 I N 2.443 123.105 120.570 0.153 0.000 2.315 464 I HA -0.255 3.916 4.170 0.002 0.000 0.251 464 I C 1.665 177.950 176.117 0.281 0.000 1.125 464 I CA 1.721 63.168 61.300 0.245 0.000 1.392 464 I CB -0.321 37.691 38.000 0.020 0.000 1.065 464 I HN 0.726 nan 8.210 nan 0.000 0.424 465 E N -0.507 119.741 120.200 0.080 0.000 2.333 465 E HA -0.227 4.124 4.350 0.002 0.000 0.198 465 E C 1.640 178.359 176.600 0.198 0.000 1.007 465 E CA 0.720 57.167 56.400 0.079 0.000 0.845 465 E CB -0.030 29.660 29.700 -0.017 0.000 0.766 465 E HN 0.482 nan 8.360 nan 0.000 0.507 466 Y N -1.311 119.048 120.300 0.097 0.000 2.561 466 Y HA -0.032 4.519 4.550 0.002 0.000 0.291 466 Y C 1.152 176.989 175.900 -0.105 0.000 1.141 466 Y CA 0.211 58.272 58.100 -0.066 0.000 1.303 466 Y CB -0.170 38.163 38.460 -0.210 0.000 1.015 466 Y HN 0.053 nan 8.280 nan 0.000 0.547 467 F N -0.963 119.138 119.950 0.250 0.000 2.727 467 F HA 0.198 4.726 4.527 0.002 0.000 0.302 467 F C 0.714 176.621 175.800 0.178 0.000 1.097 467 F CA -0.048 58.094 58.000 0.236 0.000 1.330 467 F CB 0.007 39.213 39.000 0.342 0.000 1.084 467 F HN -0.202 nan 8.300 nan 0.000 0.578 468 L N 0.000 121.385 121.223 0.271 0.000 2.949 468 L HA 0.000 4.341 4.340 0.002 0.000 0.249 468 L CA 0.000 54.950 54.840 0.183 0.000 0.813 468 L CB 0.000 42.140 42.059 0.135 0.000 0.961 468 L HN 0.000 nan 8.230 nan 0.000 0.502