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 1l7g_1_A DATA FIRST_RESID 82 DATA SEQUENCE RDFNNLTKGL cTINSWHIYG KDNAVRIGED SDVLVTRGPY 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 LGRTISIASR 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 0.000 176.274 176.300 -0.043 0.000 0.893 82 R CA 0.000 56.100 56.100 0.000 0.000 0.921 82 R CB 0.000 30.312 30.300 0.020 0.000 0.687 83 D N 1.085 121.487 120.400 0.003 0.000 2.299 83 D HA 0.388 5.030 4.640 0.002 0.000 0.243 83 D C -0.368 175.964 176.300 0.053 0.000 0.982 83 D CA -0.359 53.615 54.000 -0.043 0.000 0.924 83 D CB 1.200 42.018 40.800 0.031 0.000 1.238 83 D HN 0.162 nan 8.370 nan 0.000 0.484 84 F N 1.022 121.053 119.950 0.136 0.000 2.563 84 F HA -0.005 4.524 4.527 0.003 0.000 0.363 84 F C 1.465 177.362 175.800 0.162 0.000 1.123 84 F CA -0.377 57.721 58.000 0.163 0.000 1.307 84 F CB 0.322 39.387 39.000 0.108 0.000 1.115 84 F HN 0.166 nan 8.300 nan 0.000 0.592 85 N N 2.574 121.546 118.700 0.453 0.000 2.518 85 N HA 0.079 4.821 4.740 0.002 0.000 0.266 85 N C -1.114 174.472 175.510 0.127 0.000 1.196 85 N CA -0.121 53.099 53.050 0.285 0.000 0.947 85 N CB 0.363 39.004 38.487 0.257 0.000 1.098 85 N HN 0.414 nan 8.380 nan 0.000 0.450 86 N N 2.639 121.383 118.700 0.073 0.000 2.314 86 N HA 0.294 5.035 4.740 0.002 0.000 0.304 86 N C -0.793 174.865 175.510 0.246 0.000 1.073 86 N CA -0.478 52.581 53.050 0.015 0.000 0.822 86 N CB 1.395 39.861 38.487 -0.034 0.000 1.280 86 N HN 0.454 nan 8.380 nan 0.000 0.489 87 L N 1.772 123.304 121.223 0.515 0.000 2.384 87 L HA 0.140 4.482 4.340 0.002 0.000 0.258 87 L C 1.587 178.647 176.870 0.317 0.000 1.266 87 L CA -0.093 55.005 54.840 0.429 0.000 1.162 87 L CB -0.737 41.510 42.059 0.314 0.000 1.375 87 L HN 0.669 nan 8.230 nan 0.000 0.420 88 T N -2.872 111.814 114.554 0.219 0.000 3.065 88 T HA 0.115 4.466 4.350 0.002 0.000 0.252 88 T C 0.841 175.504 174.700 -0.060 0.000 1.099 88 T CA 0.049 62.197 62.100 0.080 0.000 1.063 88 T CB 0.222 69.122 68.868 0.054 0.000 0.948 88 T HN 0.307 nan 8.240 nan 0.000 0.506 89 K N 0.584 120.817 120.400 -0.277 0.000 2.139 89 K HA 0.661 4.982 4.320 0.002 0.000 0.243 89 K C 0.384 176.813 176.600 -0.285 0.000 0.983 89 K CA -0.993 55.009 56.287 -0.475 0.000 0.890 89 K CB 1.505 33.379 32.500 -1.044 0.000 1.090 89 K HN 0.224 nan 8.250 nan 0.000 0.445 90 G N 0.446 109.136 108.800 -0.183 0.000 2.552 90 G HA2 0.452 4.414 3.960 0.002 0.000 0.318 90 G HA3 0.452 4.414 3.960 0.002 0.000 0.318 90 G C -0.459 174.437 174.900 -0.007 0.000 1.240 90 G CA -0.936 44.152 45.100 -0.020 0.000 1.002 90 G HN 0.352 nan 8.290 nan 0.000 0.493 91 L N -0.236 121.032 121.223 0.075 0.000 2.439 91 L HA 0.176 4.517 4.340 0.002 0.000 0.269 91 L C 0.504 177.351 176.870 -0.038 0.000 1.179 91 L CA -0.694 54.171 54.840 0.042 0.000 0.828 91 L CB 0.588 42.667 42.059 0.033 0.000 1.106 91 L HN 0.376 nan 8.230 nan 0.000 0.467 92 c N 0.971 119.519 118.600 -0.086 0.000 2.656 92 c HA 0.128 4.699 4.570 0.002 0.000 0.391 92 c C 1.024 175.029 174.090 -0.141 0.000 1.300 92 c CA -0.552 55.707 56.329 -0.115 0.000 2.302 92 c CB 0.189 42.614 42.510 -0.143 0.000 2.655 92 c HN 0.691 nan 8.230 nan 0.000 0.656 93 T N 2.853 117.331 114.554 -0.127 0.000 2.834 93 T HA 0.230 4.581 4.350 0.002 0.000 0.298 93 T C 0.009 174.566 174.700 -0.237 0.000 0.966 93 T CA 0.391 62.418 62.100 -0.122 0.000 1.141 93 T CB -0.140 68.681 68.868 -0.078 0.000 0.905 93 T HN 0.361 nan 8.240 nan 0.000 0.535 94 I N 4.384 124.801 120.570 -0.255 0.000 2.291 94 I HA 0.220 4.391 4.170 0.002 0.000 0.292 94 I C 1.063 176.944 176.117 -0.394 0.000 1.064 94 I CA -0.124 60.840 61.300 -0.560 0.000 1.269 94 I CB 0.340 37.823 38.000 -0.862 0.000 1.418 94 I HN 0.720 nan 8.210 nan 0.000 0.485 95 N N 3.079 121.439 118.700 -0.567 0.000 2.250 95 N HA 0.084 4.825 4.740 0.002 0.000 0.190 95 N C -0.171 175.007 175.510 -0.554 0.000 1.116 95 N CA -0.062 52.593 53.050 -0.658 0.000 0.881 95 N CB 0.540 38.233 38.487 -1.322 0.000 1.006 95 N HN 0.711 nan 8.380 nan 0.000 0.491 96 S N -1.223 114.057 115.700 -0.701 0.000 2.663 96 S HA 0.380 4.851 4.470 0.002 0.000 0.264 96 S C -2.327 171.776 174.600 -0.828 0.000 1.112 96 S CA -1.126 56.754 58.200 -0.535 0.000 0.823 96 S CB 0.777 63.907 63.200 -0.117 0.000 1.111 96 S HN 0.173 nan 8.310 nan 0.000 0.476 97 W N 1.802 123.016 121.300 -0.143 0.000 2.702 97 W HA 0.672 5.333 4.660 0.002 0.000 0.331 97 W C 0.155 176.684 176.519 0.017 0.000 1.049 97 W CA -0.384 56.893 57.345 -0.114 0.000 1.230 97 W CB 1.316 30.766 29.460 -0.017 0.000 1.408 97 W HN 0.887 nan 8.180 nan 0.000 0.492 98 H N 1.219 120.389 119.070 0.168 0.000 2.573 98 H HA 0.574 5.131 4.556 0.002 0.000 0.351 98 H C -0.602 174.787 175.328 0.101 0.000 1.163 98 H CA -1.211 54.923 56.048 0.142 0.000 1.205 98 H CB 1.943 31.751 29.762 0.077 0.000 1.605 98 H HN 0.457 nan 8.280 nan 0.000 0.525 99 I N 2.714 123.397 120.570 0.188 0.000 2.683 99 I HA -0.090 4.082 4.170 0.002 0.000 0.286 99 I C 0.125 176.303 176.117 0.102 0.000 1.175 99 I CA 0.266 61.511 61.300 -0.092 0.000 1.429 99 I CB -0.090 37.741 38.000 -0.282 0.000 1.371 99 I HN 0.691 nan 8.210 nan 0.000 0.569 100 Y N 6.419 126.626 120.300 -0.156 0.000 2.576 100 Y HA 0.551 5.102 4.550 0.002 0.000 0.282 100 Y C 0.860 176.767 175.900 0.011 0.000 1.139 100 Y CA 0.618 58.711 58.100 -0.012 0.000 1.265 100 Y CB 0.459 38.898 38.460 -0.035 0.000 1.376 100 Y HN 0.546 nan 8.280 nan 0.000 0.511 101 G N 0.624 109.419 108.800 -0.008 0.000 2.704 101 G HA2 0.502 4.463 3.960 0.002 0.000 0.293 101 G HA3 0.502 4.463 3.960 0.002 0.000 0.293 101 G C -2.118 172.853 174.900 0.119 0.000 1.421 101 G CA -0.843 44.259 45.100 0.003 0.000 0.870 101 G HN 0.005 nan 8.290 nan 0.000 0.492 102 K N 0.288 120.786 120.400 0.164 0.000 2.575 102 K HA 0.263 4.584 4.320 0.002 0.000 0.255 102 K C -0.706 176.044 176.600 0.248 0.000 0.953 102 K CA -0.544 55.848 56.287 0.175 0.000 0.840 102 K CB 1.784 34.321 32.500 0.062 0.000 1.303 102 K HN 0.555 nan 8.250 nan 0.000 0.438 103 D N 2.520 123.122 120.400 0.336 0.000 2.389 103 D HA -0.020 4.621 4.640 0.002 0.000 0.206 103 D C -0.207 176.208 176.300 0.192 0.000 1.055 103 D CA 0.133 54.319 54.000 0.309 0.000 0.856 103 D CB 0.072 41.184 40.800 0.520 0.000 0.957 103 D HN 0.638 nan 8.370 nan 0.000 0.509 104 N N 0.360 119.162 118.700 0.170 0.000 2.721 104 N HA -0.220 4.521 4.740 0.002 0.000 0.249 104 N C 1.017 176.593 175.510 0.112 0.000 1.072 104 N CA 0.737 53.870 53.050 0.138 0.000 0.710 104 N CB -1.173 37.391 38.487 0.128 0.000 0.993 104 N HN 0.468 nan 8.380 nan 0.000 0.547 105 A N -0.170 122.710 122.820 0.100 0.000 1.902 105 A HA -0.074 4.248 4.320 0.002 0.000 0.217 105 A C 2.190 179.791 177.584 0.029 0.000 1.181 105 A CA 1.884 53.943 52.037 0.037 0.000 0.623 105 A CB -0.229 18.770 19.000 -0.001 0.000 0.818 105 A HN 0.206 nan 8.150 nan 0.000 0.443 106 V N -0.185 119.767 119.914 0.064 0.000 2.358 106 V HA -0.233 3.888 4.120 0.002 0.000 0.246 106 V C 2.585 178.823 176.094 0.240 0.000 1.047 106 V CA 2.083 64.441 62.300 0.097 0.000 1.035 106 V CB -0.855 31.027 31.823 0.099 0.000 0.658 106 V HN 0.505 nan 8.190 nan 0.000 0.452 107 R N -0.081 120.541 120.500 0.203 0.000 2.080 107 R HA -0.122 4.219 4.340 0.002 0.000 0.236 107 R C 2.272 178.648 176.300 0.127 0.000 1.137 107 R CA 1.940 58.158 56.100 0.196 0.000 0.943 107 R CB -0.459 29.932 30.300 0.151 0.000 0.846 107 R HN 0.418 nan 8.270 nan 0.000 0.431 108 I N -0.219 120.402 120.570 0.086 0.000 2.252 108 I HA -0.151 4.020 4.170 0.002 0.000 0.245 108 I C 2.405 178.532 176.117 0.017 0.000 1.102 108 I CA 1.365 62.688 61.300 0.039 0.000 1.385 108 I CB -0.521 37.495 38.000 0.026 0.000 1.064 108 I HN 0.344 nan 8.210 nan 0.000 0.414 109 G N 0.043 108.860 108.800 0.027 0.000 2.535 109 G HA2 -0.236 3.726 3.960 0.002 0.000 0.218 109 G HA3 -0.236 3.726 3.960 0.002 0.000 0.218 109 G C 1.537 176.469 174.900 0.052 0.000 1.122 109 G CA 0.229 45.331 45.100 0.003 0.000 0.769 109 G HN 0.324 nan 8.290 nan 0.000 0.549 110 E N 0.828 121.063 120.200 0.059 0.000 2.204 110 E HA -0.148 4.203 4.350 0.002 0.000 0.195 110 E C 0.383 176.875 176.600 -0.180 0.000 0.990 110 E CA 1.119 57.380 56.400 -0.232 0.000 0.821 110 E CB 0.046 29.485 29.700 -0.435 0.000 0.750 110 E HN 0.425 nan 8.360 nan 0.000 0.477 111 D N -0.227 120.114 120.400 -0.097 0.000 2.940 111 D HA 0.116 4.758 4.640 0.002 0.000 0.366 111 D C -1.450 174.823 176.300 -0.044 0.000 1.446 111 D CA -0.088 53.863 54.000 -0.080 0.000 0.780 111 D CB 0.174 40.916 40.800 -0.096 0.000 1.206 111 D HN 0.047 nan 8.370 nan 0.000 0.454 112 S N -1.187 114.491 115.700 -0.037 0.000 2.587 112 S HA 0.353 4.824 4.470 0.002 0.000 0.269 112 S C -1.230 173.339 174.600 -0.050 0.000 1.154 112 S CA -1.053 57.134 58.200 -0.022 0.000 0.824 112 S CB 1.176 64.368 63.200 -0.014 0.000 1.118 112 S HN -0.109 nan 8.310 nan 0.000 0.462 113 D N 1.644 122.012 120.400 -0.054 0.000 2.608 113 D HA 0.342 4.984 4.640 0.002 0.000 0.224 113 D C -0.384 175.765 176.300 -0.252 0.000 1.123 113 D CA 0.135 54.041 54.000 -0.157 0.000 1.030 113 D CB 0.218 40.899 40.800 -0.198 0.000 1.093 113 D HN 0.374 nan 8.370 nan 0.000 0.497 114 V N 2.149 121.939 119.914 -0.207 0.000 2.407 114 V HA 0.210 4.331 4.120 0.002 0.000 0.278 114 V C 0.783 176.715 176.094 -0.270 0.000 1.037 114 V CA -0.832 61.316 62.300 -0.253 0.000 0.900 114 V CB 1.600 33.302 31.823 -0.201 0.000 0.983 114 V HN 0.248 nan 8.190 nan 0.000 0.459 115 L N 4.717 125.750 121.223 -0.317 0.000 2.426 115 L HA 0.260 4.602 4.340 0.002 0.000 0.271 115 L C 0.084 176.800 176.870 -0.256 0.000 1.169 115 L CA -0.215 54.460 54.840 -0.274 0.000 0.836 115 L CB 0.956 42.840 42.059 -0.291 0.000 1.112 115 L HN 0.353 nan 8.230 nan 0.000 0.465 116 V N 2.181 121.974 119.914 -0.201 0.000 2.637 116 V HA 0.237 4.359 4.120 0.002 0.000 0.296 116 V C 0.625 176.647 176.094 -0.120 0.000 1.046 116 V CA 0.029 62.224 62.300 -0.175 0.000 1.066 116 V CB 0.966 32.718 31.823 -0.118 0.000 0.968 116 V HN 1.016 nan 8.190 nan 0.000 0.483 117 T N 3.522 118.018 114.554 -0.098 0.000 2.716 117 T HA 0.833 5.185 4.350 0.002 0.000 0.286 117 T C -0.585 174.109 174.700 -0.011 0.000 1.052 117 T CA -1.039 61.034 62.100 -0.045 0.000 1.024 117 T CB 2.488 71.327 68.868 -0.048 0.000 1.349 117 T HN 0.586 nan 8.240 nan 0.000 0.525 118 R N -1.692 118.815 120.500 0.012 0.000 2.765 118 R HA 0.495 4.836 4.340 0.002 0.000 0.277 118 R C -0.391 175.923 176.300 0.024 0.000 1.028 118 R CA -0.185 55.909 56.100 -0.009 0.000 0.860 118 R CB 1.160 31.426 30.300 -0.056 0.000 1.270 118 R HN 1.594 nan 8.270 nan 0.000 0.484 119 G N 2.110 110.903 108.800 -0.012 0.000 2.333 119 G HA2 -0.182 3.780 3.960 0.002 0.000 0.296 119 G HA3 -0.182 3.780 3.960 0.002 0.000 0.296 119 G C -2.256 172.762 174.900 0.196 0.000 1.059 119 G CA -0.156 45.019 45.100 0.125 0.000 1.050 119 G HN 0.346 nan 8.290 nan 0.000 0.508 120 P HA 0.653 nan 4.420 nan 0.000 0.278 120 P C -0.347 176.754 177.300 -0.331 0.000 1.266 120 P CA -0.252 62.795 63.100 -0.087 0.000 0.807 120 P CB 0.925 32.532 31.700 -0.155 0.000 1.094 121 Y N -3.150 116.696 120.300 -0.756 0.000 2.818 121 Y HA 0.654 5.205 4.550 0.002 0.000 0.341 121 Y C -1.817 173.629 175.900 -0.757 0.000 1.283 121 Y CA -1.319 56.080 58.100 -1.169 0.000 1.075 121 Y CB 0.108 38.217 38.460 -0.586 0.000 1.370 121 Y HN 0.127 nan 8.280 nan 0.000 0.448 122 V N 0.924 120.539 119.914 -0.499 0.000 2.876 122 V HA 0.830 4.952 4.120 0.002 0.000 0.312 122 V C -0.764 175.095 176.094 -0.391 0.000 1.085 122 V CA -0.445 61.499 62.300 -0.594 0.000 0.945 122 V CB 1.602 32.624 31.823 -1.336 0.000 1.017 122 V HN 0.890 nan 8.190 nan 0.000 0.428 123 S N 1.589 117.182 115.700 -0.178 0.000 2.535 123 S HA 0.614 5.085 4.470 0.002 0.000 0.272 123 S C -1.075 173.608 174.600 0.137 0.000 1.149 123 S CA -0.355 57.827 58.200 -0.029 0.000 0.888 123 S CB 1.368 64.398 63.200 -0.284 0.000 1.110 123 S HN 0.843 nan 8.310 nan 0.000 0.463 124 c N 3.025 121.770 118.600 0.242 0.000 2.391 124 c HA 0.756 5.328 4.570 0.002 0.000 0.339 124 c C -0.098 174.018 174.090 0.042 0.000 1.205 124 c CA -0.653 55.809 56.329 0.222 0.000 1.937 124 c CB 0.922 43.666 42.510 0.391 0.000 2.341 124 c HN 0.877 nan 8.230 nan 0.000 0.516 125 D N 1.350 121.614 120.400 -0.227 0.000 2.440 125 D HA 0.363 5.005 4.640 0.002 0.000 0.258 125 D C -1.771 173.941 176.300 -0.979 0.000 1.092 125 D CA -1.662 51.873 54.000 -0.776 0.000 1.016 125 D CB 0.480 41.002 40.800 -0.464 0.000 1.141 125 D HN 0.152 nan 8.370 nan 0.000 0.552 126 P HA -0.053 nan 4.420 nan 0.000 0.220 126 P C 0.060 177.152 177.300 -0.347 0.000 1.148 126 P CA 1.130 63.624 63.100 -1.010 0.000 0.803 126 P CB 0.226 31.370 31.700 -0.927 0.000 0.782 127 D N -2.682 117.542 120.400 -0.293 0.000 2.469 127 D HA 0.129 4.771 4.640 0.002 0.000 0.213 127 D C 0.234 176.477 176.300 -0.094 0.000 1.135 127 D CA -0.038 53.880 54.000 -0.136 0.000 0.834 127 D CB 0.234 40.962 40.800 -0.119 0.000 1.009 127 D HN 0.144 nan 8.370 nan 0.000 0.507 128 E N -0.897 119.241 120.200 -0.103 0.000 2.388 128 E HA 0.412 4.763 4.350 0.002 0.000 0.281 128 E C -1.773 174.811 176.600 -0.025 0.000 1.046 128 E CA -0.786 55.577 56.400 -0.062 0.000 0.825 128 E CB 1.736 31.384 29.700 -0.087 0.000 1.243 128 E HN 0.052 nan 8.360 nan 0.000 0.438 129 c N 2.205 120.808 118.600 0.004 0.000 2.456 129 c HA 0.716 5.287 4.570 0.002 0.000 0.325 129 c C -0.197 173.853 174.090 -0.066 0.000 1.217 129 c CA -0.541 55.821 56.329 0.056 0.000 1.687 129 c CB 0.779 43.418 42.510 0.215 0.000 2.270 129 c HN 0.646 nan 8.230 nan 0.000 0.499 130 R N 0.903 121.369 120.500 -0.056 0.000 2.867 130 R HA 0.665 5.007 4.340 0.002 0.000 0.268 130 R C -1.403 174.754 176.300 -0.239 0.000 1.014 130 R CA -0.653 55.287 56.100 -0.267 0.000 0.946 130 R CB 1.335 31.421 30.300 -0.355 0.000 1.208 130 R HN 0.445 nan 8.270 nan 0.000 0.477 131 F N 1.088 120.502 119.950 -0.893 0.000 2.385 131 F HA 0.418 4.946 4.527 0.002 0.000 0.336 131 F C -0.129 174.714 175.800 -1.595 0.000 1.100 131 F CA -0.869 56.404 58.000 -1.211 0.000 1.116 131 F CB 0.623 38.650 39.000 -1.622 0.000 1.166 131 F HN 0.298 nan 8.300 nan 0.000 0.511 132 Y N 0.210 119.847 120.300 -1.105 0.000 2.570 132 Y HA 0.755 5.306 4.550 0.002 0.000 0.345 132 Y C -0.089 175.445 175.900 -0.610 0.000 1.014 132 Y CA -1.142 56.404 58.100 -0.923 0.000 1.063 132 Y CB 2.071 39.704 38.460 -1.378 0.000 1.272 132 Y HN 0.700 nan 8.280 nan 0.000 0.477 133 A N 0.931 123.740 122.820 -0.018 0.000 2.544 133 A HA 0.640 4.961 4.320 0.002 0.000 0.291 133 A C -2.319 175.345 177.584 0.134 0.000 1.055 133 A CA -0.907 51.201 52.037 0.118 0.000 0.651 133 A CB 0.823 19.992 19.000 0.282 0.000 1.296 133 A HN 0.645 nan 8.150 nan 0.000 0.431 134 L N 2.027 123.326 121.223 0.127 0.000 2.268 134 L HA 0.422 4.763 4.340 0.002 0.000 0.289 134 L C 0.972 177.881 176.870 0.064 0.000 1.064 134 L CA -0.289 54.614 54.840 0.106 0.000 0.824 134 L CB 1.181 43.320 42.059 0.134 0.000 1.202 134 L HN 0.749 nan 8.230 nan 0.000 0.433 135 S N 1.824 117.544 115.700 0.033 0.000 2.576 135 S HA 0.053 4.524 4.470 0.002 0.000 0.272 135 S C 0.826 175.442 174.600 0.027 0.000 1.352 135 S CA -0.194 58.000 58.200 -0.009 0.000 1.021 135 S CB 0.771 63.949 63.200 -0.038 0.000 0.887 135 S HN 0.623 nan 8.310 nan 0.000 0.542 136 Q N 1.361 121.170 119.800 0.016 0.000 2.219 136 Q HA 0.196 4.537 4.340 0.002 0.000 0.209 136 Q C 1.008 177.054 176.000 0.076 0.000 0.854 136 Q CA 0.572 56.415 55.803 0.067 0.000 0.960 136 Q CB 0.576 29.352 28.738 0.062 0.000 1.116 136 Q HN 1.147 nan 8.270 nan 0.000 0.500 137 G N 2.018 110.832 108.800 0.023 0.000 2.272 137 G HA2 -0.249 3.712 3.960 0.002 0.000 0.280 137 G HA3 -0.249 3.712 3.960 0.002 0.000 0.280 137 G C 0.026 174.891 174.900 -0.058 0.000 1.067 137 G CA 1.048 46.149 45.100 0.002 0.000 0.902 137 G HN 0.346 nan 8.290 nan 0.000 0.500 138 T N -1.366 113.149 114.554 -0.065 0.000 2.827 138 T HA 0.678 5.030 4.350 0.002 0.000 0.328 138 T C 0.356 175.000 174.700 -0.093 0.000 1.598 138 T CA 0.873 62.937 62.100 -0.061 0.000 1.043 138 T CB 1.021 69.898 68.868 0.014 0.000 1.447 138 T HN 1.336 nan 8.240 nan 0.000 0.491 139 T N 1.411 115.909 114.554 -0.094 0.000 2.816 139 T HA 0.473 4.825 4.350 0.002 0.000 0.282 139 T C 1.563 176.168 174.700 -0.157 0.000 0.993 139 T CA -0.468 61.547 62.100 -0.141 0.000 0.994 139 T CB 0.669 69.461 68.868 -0.126 0.000 1.025 139 T HN 0.628 nan 8.240 nan 0.000 0.529 140 I N -0.026 120.404 120.570 -0.234 0.000 2.353 140 I HA -0.036 4.135 4.170 0.002 0.000 0.248 140 I C 2.390 178.355 176.117 -0.254 0.000 1.119 140 I CA 0.841 61.896 61.300 -0.409 0.000 1.417 140 I CB 0.037 37.663 38.000 -0.624 0.000 1.078 140 I HN 0.461 nan 8.210 nan 0.000 0.421 141 R N 1.334 121.787 120.500 -0.080 0.000 2.236 141 R HA 0.121 4.462 4.340 0.002 0.000 0.208 141 R C 0.929 177.245 176.300 0.026 0.000 1.036 141 R CA 0.485 56.604 56.100 0.032 0.000 1.001 141 R CB -0.994 29.324 30.300 0.029 0.000 0.896 141 R HN 0.387 nan 8.270 nan 0.000 0.464 142 G N 0.666 109.463 108.800 -0.006 0.000 2.554 142 G HA2 -0.038 3.924 3.960 0.002 0.000 0.238 142 G HA3 -0.038 3.924 3.960 0.002 0.000 0.238 142 G C 0.533 175.442 174.900 0.015 0.000 1.259 142 G CA -0.404 44.705 45.100 0.015 0.000 0.843 142 G HN 0.115 nan 8.290 nan 0.000 0.582 143 K N -0.106 120.265 120.400 -0.047 0.000 2.283 143 K HA -0.076 4.245 4.320 0.002 0.000 0.202 143 K C 1.606 178.096 176.600 -0.184 0.000 1.048 143 K CA 0.839 57.047 56.287 -0.130 0.000 0.948 143 K CB -0.018 32.351 32.500 -0.217 0.000 0.742 143 K HN 0.584 nan 8.250 nan 0.000 0.458 144 H N 0.045 119.100 119.070 -0.024 0.000 2.563 144 H HA 0.007 4.564 4.556 0.002 0.000 0.272 144 H C 2.033 177.366 175.328 0.008 0.000 1.005 144 H CA 1.035 57.064 56.048 -0.033 0.000 1.171 144 H CB 0.143 29.858 29.762 -0.078 0.000 1.351 144 H HN 0.251 nan 8.280 nan 0.000 0.602 145 S N 0.431 116.198 115.700 0.113 0.000 2.447 145 S HA -0.129 4.342 4.470 0.002 0.000 0.233 145 S C 1.153 175.886 174.600 0.221 0.000 1.006 145 S CA -0.021 58.263 58.200 0.140 0.000 0.957 145 S CB -0.264 62.994 63.200 0.097 0.000 0.773 145 S HN 0.201 nan 8.310 nan 0.000 0.507 146 N N 2.223 121.024 118.700 0.169 0.000 2.434 146 N HA 0.307 5.048 4.740 0.002 0.000 0.268 146 N C 0.972 176.564 175.510 0.136 0.000 1.256 146 N CA 1.316 54.461 53.050 0.158 0.000 0.914 146 N CB 0.051 38.519 38.487 -0.032 0.000 1.088 146 N HN 0.578 nan 8.380 nan 0.000 0.478 147 G N 2.097 110.993 108.800 0.159 0.000 2.163 147 G HA2 -0.266 3.695 3.960 0.002 0.000 0.213 147 G HA3 -0.266 3.695 3.960 0.002 0.000 0.213 147 G C 0.706 175.639 174.900 0.056 0.000 0.991 147 G CA 0.450 45.610 45.100 0.099 0.000 0.653 147 G HN 0.713 nan 8.290 nan 0.000 0.518 148 T N -0.929 113.683 114.554 0.097 0.000 3.215 148 T HA 0.302 4.654 4.350 0.002 0.000 0.254 148 T C 2.127 176.838 174.700 0.019 0.000 1.149 148 T CA 0.792 62.948 62.100 0.092 0.000 1.042 148 T CB 0.185 69.127 68.868 0.124 0.000 0.966 148 T HN 0.571 nan 8.240 nan 0.000 0.534 149 I N 0.700 121.212 120.570 -0.096 0.000 2.493 149 I HA -0.079 4.092 4.170 0.002 0.000 0.254 149 I C 0.505 176.546 176.117 -0.126 0.000 1.160 149 I CA 0.569 61.782 61.300 -0.146 0.000 1.445 149 I CB -0.126 37.741 38.000 -0.221 0.000 1.086 149 I HN 0.271 nan 8.210 nan 0.000 0.433 150 H N 1.884 120.967 119.070 0.023 0.000 2.928 150 H HA -0.021 4.536 4.556 0.002 0.000 0.338 150 H C 0.558 175.875 175.328 -0.018 0.000 1.047 150 H CA 0.227 56.274 56.048 -0.002 0.000 1.435 150 H CB 0.730 30.499 29.762 0.010 0.000 1.428 150 H HN 0.260 nan 8.280 nan 0.000 0.590 151 D N 2.334 122.780 120.400 0.077 0.000 2.183 151 D HA -0.025 4.616 4.640 0.002 0.000 0.205 151 D C 0.269 176.530 176.300 -0.066 0.000 0.962 151 D CA 1.094 55.090 54.000 -0.008 0.000 0.849 151 D CB 0.580 41.341 40.800 -0.065 0.000 0.978 151 D HN 0.418 nan 8.370 nan 0.000 0.488 152 R N 0.276 120.659 120.500 -0.195 0.000 2.467 152 R HA 0.355 4.697 4.340 0.002 0.000 0.299 152 R C -0.696 175.473 176.300 -0.219 0.000 1.120 152 R CA -0.275 55.566 56.100 -0.433 0.000 0.940 152 R CB 1.928 31.531 30.300 -1.162 0.000 1.161 152 R HN -0.034 nan 8.270 nan 0.000 0.506 153 S N 1.085 116.774 115.700 -0.019 0.000 2.667 153 S HA 0.221 4.693 4.470 0.002 0.000 0.292 153 S C 0.416 174.929 174.600 -0.145 0.000 1.126 153 S CA -0.930 57.207 58.200 -0.105 0.000 0.881 153 S CB 2.114 65.279 63.200 -0.058 0.000 1.132 153 S HN 0.452 nan 8.310 nan 0.000 0.492 154 Q N -0.273 119.194 119.800 -0.554 0.000 2.515 154 Q HA 0.185 4.526 4.340 0.002 0.000 0.212 154 Q C 0.016 175.713 176.000 -0.505 0.000 0.970 154 Q CA 1.120 56.617 55.803 -0.511 0.000 0.941 154 Q CB -0.533 27.883 28.738 -0.538 0.000 0.998 154 Q HN 0.826 nan 8.270 nan 0.000 0.518 155 Y N -0.715 119.623 120.300 0.064 0.000 2.485 155 Y HA 0.271 4.822 4.550 0.002 0.000 0.260 155 Y C 0.393 176.311 175.900 0.029 0.000 1.173 155 Y CA -0.656 57.458 58.100 0.024 0.000 1.252 155 Y CB 0.390 38.849 38.460 -0.001 0.000 1.123 155 Y HN -0.129 nan 8.280 nan 0.000 0.524 156 R N 1.432 121.988 120.500 0.093 0.000 2.500 156 R HA 0.794 5.136 4.340 0.002 0.000 0.277 156 R C -0.574 175.752 176.300 0.043 0.000 1.026 156 R CA -0.503 55.654 56.100 0.095 0.000 1.058 156 R CB 1.344 31.736 30.300 0.154 0.000 1.078 156 R HN 0.149 nan 8.270 nan 0.000 0.509 157 A N 1.613 124.449 122.820 0.027 0.000 2.604 157 A HA 0.349 4.670 4.320 0.002 0.000 0.295 157 A C -1.673 175.908 177.584 -0.006 0.000 1.067 157 A CA -0.781 51.245 52.037 -0.018 0.000 0.683 157 A CB 1.400 20.375 19.000 -0.042 0.000 1.281 157 A HN 0.533 nan 8.150 nan 0.000 0.407 158 L N 2.790 123.995 121.223 -0.030 0.000 2.361 158 L HA 0.681 5.022 4.340 0.002 0.000 0.278 158 L C -0.248 176.607 176.870 -0.025 0.000 1.113 158 L CA 0.156 55.001 54.840 0.008 0.000 0.849 158 L CB -0.117 41.952 42.059 0.016 0.000 1.155 158 L HN 0.566 nan 8.230 nan 0.000 0.452 159 I N 2.064 122.642 120.570 0.014 0.000 2.740 159 I HA 0.871 5.043 4.170 0.002 0.000 0.303 159 I C -0.343 175.745 176.117 -0.048 0.000 1.044 159 I CA -0.588 60.713 61.300 0.002 0.000 1.064 159 I CB 2.177 40.201 38.000 0.040 0.000 1.249 159 I HN 0.653 nan 8.210 nan 0.000 0.433 160 S N 2.719 118.311 115.700 -0.180 0.000 2.599 160 S HA 0.882 5.353 4.470 0.002 0.000 0.287 160 S C -1.331 173.208 174.600 -0.102 0.000 1.105 160 S CA -0.591 57.265 58.200 -0.573 0.000 0.899 160 S CB 1.594 64.039 63.200 -1.259 0.000 1.100 160 S HN 1.065 nan 8.310 nan 0.000 0.482 161 W N -1.171 119.893 121.300 -0.392 0.000 3.066 161 W HA 0.710 5.371 4.660 0.003 0.000 0.330 161 W C -3.655 172.704 176.519 -0.268 0.000 1.253 161 W CA -2.185 55.005 57.345 -0.258 0.000 1.187 161 W CB -0.307 29.042 29.460 -0.186 0.000 1.434 161 W HN 0.500 nan 8.180 nan 0.000 0.572 162 P HA 0.018 nan 4.420 nan 0.000 0.265 162 P C -0.089 176.950 177.300 -0.434 0.000 1.193 162 P CA 0.071 63.039 63.100 -0.219 0.000 0.765 162 P CB 0.482 32.119 31.700 -0.106 0.000 0.823 163 L N 3.840 124.718 121.223 -0.576 0.000 2.640 163 L HA -0.131 4.211 4.340 0.002 0.000 0.280 163 L C 0.822 177.184 176.870 -0.847 0.000 1.229 163 L CA 1.561 55.831 54.840 -0.949 0.000 0.919 163 L CB -0.848 40.841 42.059 -0.616 0.000 1.168 163 L HN 0.555 nan 8.230 nan 0.000 0.496 164 S N 0.650 115.577 115.700 -1.288 0.000 2.929 164 S HA -0.210 4.261 4.470 0.002 0.000 0.271 164 S C 0.541 175.080 174.600 -0.102 0.000 1.295 164 S CA 1.225 59.149 58.200 -0.460 0.000 1.277 164 S CB -1.769 61.273 63.200 -0.263 0.000 1.557 164 S HN 1.073 nan 8.310 nan 0.000 0.666 165 S N 1.850 117.516 115.700 -0.057 0.000 2.645 165 S HA 0.671 5.142 4.470 0.002 0.000 0.266 165 S C -2.475 172.283 174.600 0.263 0.000 1.258 165 S CA -1.284 56.973 58.200 0.095 0.000 0.990 165 S CB 0.829 64.084 63.200 0.090 0.000 0.967 165 S HN 0.191 nan 8.310 nan 0.000 0.556 166 P HA 0.379 nan 4.420 nan 0.000 0.279 166 P C -2.824 174.084 177.300 -0.654 0.000 1.252 166 P CA -2.384 60.655 63.100 -0.101 0.000 0.811 166 P CB -0.334 31.304 31.700 -0.103 0.000 1.035 167 P HA 0.035 nan 4.420 nan 0.000 0.268 167 P C 0.376 177.223 177.300 -0.755 0.000 1.541 167 P CA 0.288 62.403 63.100 -1.642 0.000 1.093 167 P CB -0.248 30.252 31.700 -2.000 0.000 1.551 168 T N 0.643 114.884 114.554 -0.521 0.000 3.130 168 T HA 0.016 4.367 4.350 0.002 0.000 0.206 168 T C 0.986 175.435 174.700 -0.418 0.000 0.785 168 T CA 0.126 61.987 62.100 -0.397 0.000 1.861 168 T CB -0.964 67.744 68.868 -0.267 0.000 2.815 168 T HN 0.151 nan 8.240 nan 0.000 0.379 169 Y N 2.815 123.059 120.300 -0.094 0.000 4.048 169 Y HA -0.338 4.213 4.550 0.002 0.000 0.222 169 Y C 1.612 177.471 175.900 -0.069 0.000 1.143 169 Y CA 1.742 59.798 58.100 -0.073 0.000 1.778 169 Y CB -2.288 36.133 38.460 -0.064 0.000 1.293 169 Y HN 0.842 nan 8.280 nan 0.000 0.613 170 N N -2.246 116.456 118.700 0.003 0.000 2.159 170 N HA 0.203 4.945 4.740 0.002 0.000 0.217 170 N C -0.365 175.139 175.510 -0.010 0.000 1.223 170 N CA 0.107 53.160 53.050 0.005 0.000 0.896 170 N CB 0.447 38.940 38.487 0.010 0.000 1.064 170 N HN 0.004 nan 8.380 nan 0.000 0.518 171 S N 1.185 116.846 115.700 -0.065 0.000 2.475 171 S HA 0.209 4.680 4.470 0.002 0.000 0.281 171 S C -0.482 174.093 174.600 -0.042 0.000 1.198 171 S CA -0.725 57.448 58.200 -0.045 0.000 1.063 171 S CB 1.378 64.490 63.200 -0.148 0.000 0.972 171 S HN 0.271 nan 8.310 nan 0.000 0.486 172 R N 3.222 123.701 120.500 -0.035 0.000 2.255 172 R HA 0.387 4.728 4.340 0.002 0.000 0.326 172 R C -1.204 175.040 176.300 -0.094 0.000 0.986 172 R CA -0.422 55.636 56.100 -0.069 0.000 0.847 172 R CB 0.694 30.943 30.300 -0.084 0.000 1.111 172 R HN 0.442 nan 8.270 nan 0.000 0.452 173 V N 5.562 125.415 119.914 -0.102 0.000 2.455 173 V HA 0.035 4.156 4.120 0.002 0.000 0.273 173 V C 1.043 177.012 176.094 -0.208 0.000 1.045 173 V CA 0.030 62.249 62.300 -0.136 0.000 0.976 173 V CB 1.397 33.144 31.823 -0.127 0.000 0.993 173 V HN 0.819 nan 8.190 nan 0.000 0.475 174 E N 2.829 122.892 120.200 -0.229 0.000 2.140 174 E HA 0.076 4.428 4.350 0.002 0.000 0.191 174 E C 0.471 176.674 176.600 -0.663 0.000 0.973 174 E CA 0.916 57.123 56.400 -0.322 0.000 0.829 174 E CB 0.346 29.958 29.700 -0.147 0.000 0.781 174 E HN 0.923 nan 8.360 nan 0.000 0.466 175 c N -1.125 117.144 118.600 -0.552 0.000 3.176 175 c HA 0.501 5.073 4.570 0.002 0.000 0.343 175 c C -1.040 172.878 174.090 -0.286 0.000 1.332 175 c CA -1.379 54.545 56.329 -0.675 0.000 1.200 175 c CB 0.537 42.520 42.510 -0.878 0.000 1.440 175 c HN 0.009 nan 8.230 nan 0.000 0.458 176 I N 2.341 122.811 120.570 -0.166 0.000 2.359 176 I HA 0.814 4.985 4.170 0.002 0.000 0.294 176 I C 0.802 176.842 176.117 -0.128 0.000 0.987 176 I CA 0.977 62.219 61.300 -0.096 0.000 1.225 176 I CB 0.518 38.494 38.000 -0.039 0.000 1.366 176 I HN 1.476 nan 8.210 nan 0.000 0.466 177 G N 6.335 115.049 108.800 -0.143 0.000 2.337 177 G HA2 0.148 4.110 3.960 0.002 0.000 0.298 177 G HA3 0.148 4.110 3.960 0.002 0.000 0.298 177 G C -0.960 173.851 174.900 -0.148 0.000 1.335 177 G CA -0.617 44.300 45.100 -0.304 0.000 0.875 177 G HN 0.634 nan 8.290 nan 0.000 0.579 178 W N -0.207 121.097 121.300 0.007 0.000 2.684 178 W HA 0.629 5.290 4.660 0.003 0.000 0.381 178 W C -0.008 176.532 176.519 0.035 0.000 0.975 178 W CA 0.054 57.408 57.345 0.016 0.000 1.789 178 W CB 0.448 29.908 29.460 -0.001 0.000 1.161 178 W HN 0.811 nan 8.180 nan 0.000 0.564 179 S N 1.722 117.524 115.700 0.171 0.000 2.543 179 S HA 0.590 5.062 4.470 0.002 0.000 0.271 179 S C -0.674 173.942 174.600 0.027 0.000 1.148 179 S CA -0.024 58.285 58.200 0.181 0.000 0.914 179 S CB 1.664 65.026 63.200 0.271 0.000 1.096 179 S HN 0.253 nan 8.310 nan 0.000 0.471 180 S N 2.232 117.959 115.700 0.046 0.000 2.656 180 S HA 0.876 5.348 4.470 0.002 0.000 0.273 180 S C -0.826 173.728 174.600 -0.077 0.000 1.168 180 S CA -0.469 57.735 58.200 0.007 0.000 0.817 180 S CB 1.656 64.917 63.200 0.101 0.000 1.146 180 S HN 0.918 nan 8.310 nan 0.000 0.475 181 T N -0.115 114.386 114.554 -0.089 0.000 2.802 181 T HA 0.757 5.108 4.350 0.002 0.000 0.311 181 T C -1.780 172.885 174.700 -0.057 0.000 1.405 181 T CA -0.113 61.875 62.100 -0.188 0.000 1.016 181 T CB 1.548 70.267 68.868 -0.249 0.000 1.352 181 T HN 1.368 nan 8.240 nan 0.000 0.498 182 S N 0.515 116.175 115.700 -0.066 0.000 2.542 182 S HA 0.737 5.209 4.470 0.002 0.000 0.276 182 S C -1.411 173.172 174.600 -0.029 0.000 1.148 182 S CA -0.352 57.832 58.200 -0.027 0.000 0.886 182 S CB 0.226 63.391 63.200 -0.059 0.000 1.109 182 S HN 1.406 nan 8.310 nan 0.000 0.458 183 c N 2.773 121.395 118.600 0.036 0.000 3.284 183 c HA 0.674 5.245 4.570 0.002 0.000 0.338 183 c C -1.071 173.130 174.090 0.185 0.000 1.237 183 c CA -0.900 55.501 56.329 0.119 0.000 1.276 183 c CB 0.884 43.476 42.510 0.137 0.000 1.601 183 c HN 0.990 nan 8.230 nan 0.000 0.494 184 H N 1.515 120.700 119.070 0.190 0.000 2.458 184 H HA 0.362 4.919 4.556 0.002 0.000 0.330 184 H C -0.094 175.450 175.328 0.360 0.000 1.111 184 H CA 0.586 56.740 56.048 0.176 0.000 1.245 184 H CB 1.975 31.718 29.762 -0.031 0.000 1.456 184 H HN 0.958 nan 8.280 nan 0.000 0.488 185 D N 1.926 122.546 120.400 0.366 0.000 2.340 185 D HA 0.131 4.772 4.640 0.002 0.000 0.217 185 D C 1.428 178.155 176.300 0.712 0.000 1.081 185 D CA 0.542 54.852 54.000 0.515 0.000 0.842 185 D CB 0.490 41.544 40.800 0.424 0.000 0.934 185 D HN 0.853 nan 8.370 nan 0.000 0.511 186 G N 0.379 109.700 108.800 0.868 0.000 2.284 186 G HA2 -0.311 3.651 3.960 0.002 0.000 0.216 186 G HA3 -0.311 3.651 3.960 0.002 0.000 0.216 186 G C 1.204 176.357 174.900 0.422 0.000 1.009 186 G CA 0.238 45.758 45.100 0.701 0.000 0.625 186 G HN 0.386 nan 8.290 nan 0.000 0.501 187 K N -0.669 119.931 120.400 0.333 0.000 2.240 187 K HA 0.388 4.710 4.320 0.002 0.000 0.202 187 K C 0.921 177.520 176.600 -0.001 0.000 1.053 187 K CA 1.277 57.641 56.287 0.128 0.000 0.973 187 K CB 0.630 33.145 32.500 0.026 0.000 0.924 187 K HN 0.319 nan 8.250 nan 0.000 0.477 188 T N -0.658 113.699 114.554 -0.327 0.000 2.711 188 T HA 0.290 4.641 4.350 0.002 0.000 0.302 188 T C -1.852 172.252 174.700 -0.993 0.000 1.373 188 T CA -0.784 60.889 62.100 -0.711 0.000 1.000 188 T CB 1.629 70.185 68.868 -0.520 0.000 1.483 188 T HN 0.078 nan 8.240 nan 0.000 0.499 189 R N 1.615 121.691 120.500 -0.706 0.000 2.474 189 R HA 0.695 5.037 4.340 0.002 0.000 0.295 189 R C -0.488 175.713 176.300 -0.165 0.000 0.980 189 R CA -0.649 55.242 56.100 -0.349 0.000 0.934 189 R CB 1.152 31.386 30.300 -0.109 0.000 1.101 189 R HN 0.700 nan 8.270 nan 0.000 0.469 190 M N 3.046 122.673 119.600 0.045 0.000 2.205 190 M HA 0.339 4.821 4.480 0.002 0.000 0.344 190 M C -1.407 174.939 176.300 0.077 0.000 1.085 190 M CA -0.108 55.286 55.300 0.157 0.000 1.001 190 M CB 1.682 34.399 32.600 0.195 0.000 1.626 190 M HN 0.584 nan 8.290 nan 0.000 0.442 191 S N 5.686 121.444 115.700 0.097 0.000 2.526 191 S HA 0.706 5.177 4.470 0.002 0.000 0.293 191 S C -0.864 173.771 174.600 0.057 0.000 1.092 191 S CA -0.696 57.530 58.200 0.044 0.000 0.980 191 S CB 1.585 64.781 63.200 -0.006 0.000 1.048 191 S HN 0.711 nan 8.310 nan 0.000 0.483 192 I N 1.715 122.287 120.570 0.004 0.000 2.466 192 I HA 0.469 4.641 4.170 0.002 0.000 0.289 192 I C -0.965 175.150 176.117 -0.002 0.000 1.026 192 I CA -0.450 60.861 61.300 0.018 0.000 1.078 192 I CB 1.669 39.646 38.000 -0.038 0.000 1.249 192 I HN 0.505 nan 8.210 nan 0.000 0.429 193 c N 6.660 125.266 118.600 0.009 0.000 2.498 193 c HA 0.623 5.195 4.570 0.002 0.000 0.316 193 c C -0.054 173.953 174.090 -0.139 0.000 1.209 193 c CA -0.584 55.700 56.329 -0.075 0.000 1.518 193 c CB 1.383 43.830 42.510 -0.105 0.000 2.147 193 c HN 0.547 nan 8.230 nan 0.000 0.483 194 I N 3.170 123.557 120.570 -0.306 0.000 2.412 194 I HA 0.613 4.784 4.170 0.002 0.000 0.296 194 I C 0.340 175.832 176.117 -1.042 0.000 0.987 194 I CA 0.443 61.435 61.300 -0.514 0.000 1.180 194 I CB 1.736 39.453 38.000 -0.472 0.000 1.340 194 I HN 0.816 nan 8.210 nan 0.000 0.455 195 S N 3.686 118.893 115.700 -0.822 0.000 2.685 195 S HA 1.013 5.484 4.470 0.002 0.000 0.282 195 S C -0.422 174.035 174.600 -0.239 0.000 1.159 195 S CA -0.207 57.492 58.200 -0.835 0.000 0.833 195 S CB 2.166 65.129 63.200 -0.395 0.000 1.151 195 S HN 1.365 nan 8.310 nan 0.000 0.485 196 G N 0.415 109.317 108.800 0.170 0.000 2.423 196 G HA2 0.244 4.205 3.960 0.002 0.000 0.684 196 G HA3 0.244 4.205 3.960 0.002 0.000 0.684 196 G C -3.481 171.636 174.900 0.361 0.000 1.309 196 G CA -0.389 44.847 45.100 0.226 0.000 0.950 196 G HN 0.790 nan 8.290 nan 0.000 0.587 197 P HA 0.246 nan 4.420 nan 0.000 0.274 197 P C 0.621 177.960 177.300 0.064 0.000 1.246 197 P CA -0.400 62.744 63.100 0.074 0.000 0.795 197 P CB 0.579 32.295 31.700 0.028 0.000 1.006 198 N N 1.296 119.979 118.700 -0.030 0.000 2.137 198 N HA -0.182 4.560 4.740 0.002 0.000 0.190 198 N C 1.109 176.608 175.510 -0.018 0.000 1.017 198 N CA 1.619 54.638 53.050 -0.051 0.000 0.859 198 N CB -0.936 37.495 38.487 -0.093 0.000 1.002 198 N HN 0.577 nan 8.380 nan 0.000 0.428 199 N N -0.706 117.985 118.700 -0.015 0.000 2.322 199 N HA 0.027 4.768 4.740 0.002 0.000 0.194 199 N C -0.286 175.219 175.510 -0.010 0.000 1.126 199 N CA 0.188 53.227 53.050 -0.018 0.000 0.845 199 N CB 0.067 38.543 38.487 -0.019 0.000 0.976 199 N HN -0.037 nan 8.380 nan 0.000 0.475 200 N N -0.248 118.458 118.700 0.011 0.000 2.577 200 N HA 0.271 5.012 4.740 0.002 0.000 0.285 200 N C -1.322 174.201 175.510 0.022 0.000 1.658 200 N CA -0.167 52.887 53.050 0.007 0.000 0.865 200 N CB 0.883 39.376 38.487 0.009 0.000 1.419 200 N HN 0.345 nan 8.380 nan 0.000 0.495 201 A N 0.373 123.215 122.820 0.036 0.000 2.304 201 A HA 0.756 5.077 4.320 0.002 0.000 0.271 201 A C 0.299 177.847 177.584 -0.061 0.000 1.091 201 A CA -0.105 51.958 52.037 0.044 0.000 0.812 201 A CB 0.430 19.539 19.000 0.182 0.000 1.056 201 A HN 0.337 nan 8.150 nan 0.000 0.489 202 S N -0.556 115.081 115.700 -0.105 0.000 2.541 202 S HA 0.755 5.227 4.470 0.002 0.000 0.271 202 S C -0.544 173.972 174.600 -0.141 0.000 1.133 202 S CA -0.139 57.992 58.200 -0.114 0.000 0.876 202 S CB 1.434 64.590 63.200 -0.074 0.000 1.105 202 S HN 1.903 nan 8.310 nan 0.000 0.470 203 A N 1.627 124.380 122.820 -0.112 0.000 2.306 203 A HA 0.770 5.092 4.320 0.002 0.000 0.314 203 A C -0.556 177.011 177.584 -0.029 0.000 1.164 203 A CA -0.767 51.236 52.037 -0.057 0.000 0.822 203 A CB 0.680 19.679 19.000 -0.001 0.000 1.130 203 A HN 1.064 nan 8.150 nan 0.000 0.496 204 V N 3.496 123.426 119.914 0.027 0.000 2.409 204 V HA 0.330 4.451 4.120 0.002 0.000 0.291 204 V C -0.721 175.449 176.094 0.125 0.000 1.020 204 V CA -0.197 62.134 62.300 0.052 0.000 0.848 204 V CB 1.233 33.129 31.823 0.120 0.000 0.990 204 V HN 0.709 nan 8.190 nan 0.000 0.430 205 I N 4.645 125.216 120.570 0.002 0.000 2.304 205 I HA 0.380 4.552 4.170 0.002 0.000 0.291 205 I C -0.530 175.603 176.117 0.026 0.000 1.018 205 I CA 0.142 61.431 61.300 -0.018 0.000 1.260 205 I CB 0.853 38.700 38.000 -0.255 0.000 1.390 205 I HN 0.511 nan 8.210 nan 0.000 0.475 206 W N 6.723 127.995 121.300 -0.047 0.000 2.496 206 W HA 0.531 5.192 4.660 0.002 0.000 0.327 206 W C -0.685 175.884 176.519 0.083 0.000 1.086 206 W CA -0.614 56.738 57.345 0.011 0.000 1.222 206 W CB 0.790 30.246 29.460 -0.006 0.000 1.304 206 W HN 0.304 nan 8.180 nan 0.000 0.547 207 Y N 3.244 123.629 120.300 0.142 0.000 2.401 207 Y HA 0.209 4.760 4.550 0.002 0.000 0.330 207 Y C 0.363 176.311 175.900 0.080 0.000 1.071 207 Y CA -1.105 57.042 58.100 0.079 0.000 1.049 207 Y CB 1.237 39.720 38.460 0.040 0.000 1.239 207 Y HN 0.591 nan 8.280 nan 0.000 0.437 208 N N 4.104 122.558 118.700 -0.411 0.000 2.758 208 N HA -0.253 4.489 4.740 0.002 0.000 0.248 208 N C -0.277 175.221 175.510 -0.020 0.000 1.076 208 N CA 1.579 54.473 53.050 -0.260 0.000 0.696 208 N CB -0.685 37.669 38.487 -0.220 0.000 0.979 208 N HN 0.921 nan 8.380 nan 0.000 0.550 209 R N -2.550 117.997 120.500 0.079 0.000 3.758 209 R HA -0.257 4.085 4.340 0.002 0.000 0.299 209 R C -0.553 175.994 176.300 0.413 0.000 1.182 209 R CA 1.535 57.775 56.100 0.233 0.000 0.809 209 R CB -1.611 28.755 30.300 0.110 0.000 1.249 209 R HN 0.539 nan 8.270 nan 0.000 0.497 210 R N 0.268 120.949 120.500 0.302 0.000 2.686 210 R HA 0.376 4.717 4.340 0.002 0.000 0.283 210 R C -2.577 173.517 176.300 -0.344 0.000 0.978 210 R CA -2.142 53.965 56.100 0.011 0.000 0.897 210 R CB 2.120 32.411 30.300 -0.015 0.000 1.192 210 R HN -0.154 nan 8.270 nan 0.000 0.457 211 P HA 0.031 nan 4.420 nan 0.000 0.271 211 P C -0.095 176.943 177.300 -0.435 0.000 1.220 211 P CA -0.002 62.459 63.100 -1.065 0.000 0.768 211 P CB 1.338 32.353 31.700 -1.142 0.000 0.848 212 V N 2.372 122.120 119.914 -0.277 0.000 2.996 212 V HA 0.144 4.266 4.120 0.002 0.000 0.235 212 V C 0.869 176.910 176.094 -0.088 0.000 1.205 212 V CA 1.228 63.455 62.300 -0.121 0.000 1.225 212 V CB 0.103 31.908 31.823 -0.030 0.000 0.995 212 V HN 0.506 nan 8.190 nan 0.000 0.484 213 T N 0.809 115.317 114.554 -0.077 0.000 2.906 213 T HA 0.707 5.059 4.350 0.002 0.000 0.295 213 T C -1.270 173.407 174.700 -0.038 0.000 1.061 213 T CA -0.417 61.672 62.100 -0.020 0.000 1.000 213 T CB 2.577 71.490 68.868 0.074 0.000 1.103 213 T HN 0.223 nan 8.240 nan 0.000 0.486 214 E N 1.108 121.295 120.200 -0.021 0.000 2.266 214 E HA 0.693 5.045 4.350 0.002 0.000 0.268 214 E C -1.020 175.564 176.600 -0.027 0.000 0.879 214 E CA -0.560 55.820 56.400 -0.034 0.000 0.762 214 E CB 2.055 31.730 29.700 -0.043 0.000 1.199 214 E HN 0.460 nan 8.360 nan 0.000 0.422 215 I N 1.755 122.288 120.570 -0.062 0.000 2.478 215 I HA 0.292 4.463 4.170 0.002 0.000 0.287 215 I C -0.293 175.784 176.117 -0.067 0.000 1.042 215 I CA -0.661 60.589 61.300 -0.083 0.000 1.067 215 I CB 1.573 39.432 38.000 -0.234 0.000 1.233 215 I HN 0.411 nan 8.210 nan 0.000 0.431 216 N N 3.108 121.797 118.700 -0.017 0.000 2.483 216 N HA 0.129 4.870 4.740 0.002 0.000 0.269 216 N C 0.006 175.498 175.510 -0.029 0.000 1.209 216 N CA -0.167 52.869 53.050 -0.023 0.000 0.969 216 N CB 1.229 39.719 38.487 0.005 0.000 1.173 216 N HN 0.559 nan 8.380 nan 0.000 0.475 217 T N 1.514 116.003 114.554 -0.108 0.000 2.933 217 T HA -0.054 4.297 4.350 0.002 0.000 0.306 217 T C 0.922 175.573 174.700 -0.082 0.000 1.045 217 T CA 0.320 62.276 62.100 -0.238 0.000 1.143 217 T CB 0.039 68.792 68.868 -0.193 0.000 1.003 217 T HN 0.661 nan 8.240 nan 0.000 0.540 218 W N 3.311 124.558 121.300 -0.089 0.000 3.013 218 W HA 0.604 5.265 4.660 0.002 0.000 0.280 218 W C 1.301 177.794 176.519 -0.044 0.000 1.249 218 W CA 0.057 57.352 57.345 -0.082 0.000 1.577 218 W CB -0.044 29.332 29.460 -0.140 0.000 1.057 218 W HN 0.679 nan 8.180 nan 0.000 0.613 219 A N 1.026 123.762 122.820 -0.139 0.000 2.545 219 A HA 0.354 4.675 4.320 0.002 0.000 0.263 219 A C 1.148 178.684 177.584 -0.080 0.000 1.202 219 A CA -0.406 51.603 52.037 -0.046 0.000 0.959 219 A CB -0.215 18.769 19.000 -0.027 0.000 1.124 219 A HN 0.159 nan 8.150 nan 0.000 0.543 220 R N -0.014 120.418 120.500 -0.112 0.000 3.416 220 R HA -0.201 4.140 4.340 0.002 0.000 0.263 220 R C -0.429 175.829 176.300 -0.070 0.000 1.053 220 R CA 1.319 57.373 56.100 -0.075 0.000 0.705 220 R CB -2.784 27.495 30.300 -0.034 0.000 1.124 220 R HN 0.756 nan 8.270 nan 0.000 0.444 221 N N 0.293 118.934 118.700 -0.099 0.000 2.839 221 N HA 0.214 4.955 4.740 0.002 0.000 0.230 221 N C -0.381 175.083 175.510 -0.075 0.000 1.388 221 N CA -0.439 52.567 53.050 -0.074 0.000 0.747 221 N CB 0.521 38.971 38.487 -0.061 0.000 1.411 221 N HN 0.296 nan 8.380 nan 0.000 0.556 222 I N 1.228 121.771 120.570 -0.046 0.000 7.179 222 I HA -0.295 3.876 4.170 0.002 0.000 0.126 222 I C -0.148 175.999 176.117 0.049 0.000 1.827 222 I CA 0.109 61.416 61.300 0.011 0.000 2.067 222 I CB -0.948 37.009 38.000 -0.072 0.000 3.592 222 I HN 0.487 nan 8.210 nan 0.000 0.178 223 L N 5.932 127.154 121.223 -0.002 0.000 2.578 223 L HA 0.220 4.562 4.340 0.002 0.000 0.279 223 L C 0.820 177.760 176.870 0.117 0.000 1.227 223 L CA 0.968 55.726 54.840 -0.137 0.000 0.900 223 L CB 0.182 42.073 42.059 -0.279 0.000 1.144 223 L HN 0.580 nan 8.230 nan 0.000 0.496 224 R N 2.398 122.973 120.500 0.125 0.000 2.716 224 R HA 0.703 5.045 4.340 0.002 0.000 0.271 224 R C -1.043 175.340 176.300 0.138 0.000 1.028 224 R CA -0.661 55.561 56.100 0.203 0.000 0.883 224 R CB 1.340 31.772 30.300 0.221 0.000 1.250 224 R HN 0.567 nan 8.270 nan 0.000 0.465 225 T N -1.356 113.217 114.554 0.032 0.000 2.591 225 T HA 0.183 4.534 4.350 0.002 0.000 0.274 225 T C 0.493 175.121 174.700 -0.121 0.000 0.945 225 T CA -0.377 61.618 62.100 -0.174 0.000 1.087 225 T CB 1.520 70.069 68.868 -0.531 0.000 1.416 225 T HN 0.653 nan 8.240 nan 0.000 0.514 226 Q N 0.110 119.788 119.800 -0.205 0.000 2.061 226 Q HA -0.080 4.262 4.340 0.002 0.000 0.204 226 Q C -0.054 175.871 176.000 -0.124 0.000 0.984 226 Q CA 1.682 57.386 55.803 -0.165 0.000 0.846 226 Q CB -0.000 28.605 28.738 -0.221 0.000 0.902 226 Q HN 0.637 nan 8.270 nan 0.000 0.421 227 E N -0.718 119.389 120.200 -0.156 0.000 3.413 227 E HA -0.147 4.204 4.350 0.002 0.000 0.300 227 E C -0.482 175.907 176.600 -0.350 0.000 0.891 227 E CA 1.122 57.470 56.400 -0.087 0.000 1.050 227 E CB -2.123 27.687 29.700 0.184 0.000 1.534 227 E HN 0.469 nan 8.360 nan 0.000 0.436 228 S N -1.402 113.887 115.700 -0.684 0.000 2.643 228 S HA 0.492 4.963 4.470 0.002 0.000 0.270 228 S C -0.274 173.853 174.600 -0.789 0.000 1.166 228 S CA -0.604 57.072 58.200 -0.873 0.000 0.815 228 S CB 2.194 65.340 63.200 -0.091 0.000 1.139 228 S HN 0.233 nan 8.310 nan 0.000 0.472 229 E N -0.005 119.944 120.200 -0.418 0.000 2.398 229 E HA 0.396 4.748 4.350 0.002 0.000 0.263 229 E C 0.413 176.951 176.600 -0.104 0.000 1.046 229 E CA -0.798 55.492 56.400 -0.183 0.000 0.908 229 E CB 0.124 29.841 29.700 0.028 0.000 0.963 229 E HN 0.821 nan 8.360 nan 0.000 0.431 230 c N 1.515 120.075 118.600 -0.066 0.000 2.411 230 c HA 0.762 5.334 4.570 0.002 0.000 0.358 230 c C 0.133 174.250 174.090 0.045 0.000 1.349 230 c CA -0.955 55.362 56.329 -0.020 0.000 2.326 230 c CB 0.142 42.650 42.510 -0.002 0.000 2.166 230 c HN 0.589 nan 8.230 nan 0.000 0.609 231 V N -0.167 119.780 119.914 0.056 0.000 2.709 231 V HA 0.530 4.651 4.120 0.002 0.000 0.308 231 V C -0.246 175.914 176.094 0.111 0.000 1.062 231 V CA -0.197 62.150 62.300 0.078 0.000 0.901 231 V CB 1.308 33.151 31.823 0.035 0.000 1.003 231 V HN 1.195 nan 8.190 nan 0.000 0.425 232 c N 3.194 121.882 118.600 0.147 0.000 2.529 232 c HA 0.713 5.284 4.570 0.002 0.000 0.329 232 c C -0.328 173.878 174.090 0.193 0.000 1.194 232 c CA -0.555 55.874 56.329 0.167 0.000 1.779 232 c CB 1.162 43.791 42.510 0.197 0.000 2.322 232 c HN 1.004 nan 8.230 nan 0.000 0.500 233 H N 2.324 121.432 119.070 0.063 0.000 3.018 233 H HA 0.197 4.755 4.556 0.003 0.000 0.334 233 H C -0.069 175.277 175.328 0.030 0.000 0.983 233 H CA 0.048 56.133 56.048 0.063 0.000 1.363 233 H CB 0.792 30.589 29.762 0.059 0.000 1.668 233 H HN 0.876 nan 8.280 nan 0.000 0.513 234 N N 3.413 121.900 118.700 -0.356 0.000 2.721 234 N HA -0.218 4.524 4.740 0.002 0.000 0.249 234 N C 1.060 176.332 175.510 -0.396 0.000 1.072 234 N CA 2.244 55.158 53.050 -0.227 0.000 0.710 234 N CB -1.244 37.102 38.487 -0.235 0.000 0.993 234 N HN 1.161 nan 8.380 nan 0.000 0.547 235 G N -3.061 105.359 108.800 -0.633 0.000 2.268 235 G HA2 -0.288 3.673 3.960 0.002 0.000 0.240 235 G HA3 -0.288 3.673 3.960 0.002 0.000 0.240 235 G C 0.025 174.671 174.900 -0.422 0.000 1.010 235 G CA 0.200 44.578 45.100 -1.204 0.000 0.618 235 G HN 0.828 nan 8.290 nan 0.000 0.516 236 V N 1.560 121.375 119.914 -0.165 0.000 2.408 236 V HA 0.455 4.576 4.120 0.002 0.000 0.267 236 V C 0.527 176.690 176.094 0.116 0.000 1.047 236 V CA -0.132 62.182 62.300 0.023 0.000 0.937 236 V CB 1.159 33.037 31.823 0.093 0.000 0.999 236 V HN 0.495 nan 8.190 nan 0.000 0.472 237 c N 7.712 126.411 118.600 0.166 0.000 2.301 237 c HA 0.440 5.011 4.570 0.002 0.000 0.313 237 c C -2.349 171.865 174.090 0.208 0.000 1.121 237 c CA -1.651 54.791 56.329 0.188 0.000 1.507 237 c CB 0.344 42.974 42.510 0.201 0.000 1.975 237 c HN 0.613 nan 8.230 nan 0.000 0.425 238 P HA 0.367 nan 4.420 nan 0.000 0.271 238 P C -0.612 176.683 177.300 -0.009 0.000 1.216 238 P CA 0.120 63.160 63.100 -0.100 0.000 0.776 238 P CB 0.769 32.346 31.700 -0.204 0.000 0.881 239 V N 3.631 123.553 119.914 0.014 0.000 2.686 239 V HA 0.269 4.390 4.120 0.002 0.000 0.306 239 V C -0.217 175.877 176.094 0.001 0.000 1.065 239 V CA -0.752 61.567 62.300 0.032 0.000 0.894 239 V CB 2.539 34.476 31.823 0.189 0.000 1.004 239 V HN 0.190 nan 8.190 nan 0.000 0.424 240 V N 5.070 124.907 119.914 -0.129 0.000 2.394 240 V HA 0.577 4.698 4.120 0.002 0.000 0.282 240 V C -0.594 175.442 176.094 -0.097 0.000 1.031 240 V CA -0.276 61.999 62.300 -0.041 0.000 0.881 240 V CB 1.179 32.958 31.823 -0.073 0.000 0.982 240 V HN 0.663 nan 8.190 nan 0.000 0.451 241 F N 1.538 121.580 119.950 0.153 0.000 2.579 241 F HA 0.734 5.262 4.527 0.002 0.000 0.324 241 F C 0.473 176.405 175.800 0.220 0.000 1.058 241 F CA -0.559 57.562 58.000 0.202 0.000 0.944 241 F CB 2.557 41.787 39.000 0.383 0.000 1.245 241 F HN 0.326 nan 8.300 nan 0.000 0.477 242 T N 0.638 115.391 114.554 0.333 0.000 2.893 242 T HA 0.407 4.758 4.350 0.002 0.000 0.293 242 T C -1.951 172.773 174.700 0.041 0.000 1.027 242 T CA -0.691 61.528 62.100 0.199 0.000 0.988 242 T CB 1.977 70.884 68.868 0.064 0.000 1.043 242 T HN 0.453 nan 8.240 nan 0.000 0.461 243 D N 0.302 120.682 120.400 -0.034 0.000 2.964 243 D HA 0.654 5.295 4.640 0.002 0.000 0.234 243 D C -0.033 176.203 176.300 -0.107 0.000 1.223 243 D CA 0.434 54.265 54.000 -0.282 0.000 0.889 243 D CB 1.739 41.957 40.800 -0.969 0.000 1.609 243 D HN 0.984 nan 8.370 nan 0.000 0.523 244 G N 1.137 109.887 108.800 -0.083 0.000 2.334 244 G HA2 0.196 4.157 3.960 0.002 0.000 0.315 244 G HA3 0.196 4.157 3.960 0.002 0.000 0.315 244 G C -0.713 174.183 174.900 -0.008 0.000 1.284 244 G CA -0.250 44.831 45.100 -0.031 0.000 0.985 244 G HN 0.562 nan 8.290 nan 0.000 0.504 245 S N -0.400 115.293 115.700 -0.011 0.000 2.558 245 S HA 0.449 4.921 4.470 0.002 0.000 0.288 245 S C 1.631 176.279 174.600 0.081 0.000 1.318 245 S CA 1.047 59.239 58.200 -0.013 0.000 1.056 245 S CB 0.813 63.959 63.200 -0.090 0.000 0.853 245 S HN 2.122 nan 8.310 nan 0.000 0.505 246 A N 3.141 125.993 122.820 0.054 0.000 2.218 246 A HA 0.206 4.527 4.320 0.002 0.000 0.209 246 A C 1.373 178.909 177.584 -0.080 0.000 1.168 246 A CA 0.787 52.885 52.037 0.101 0.000 0.804 246 A CB -0.245 18.796 19.000 0.067 0.000 0.834 246 A HN 1.002 nan 8.150 nan 0.000 0.482 247 T N -3.815 110.655 114.554 -0.140 0.000 3.415 247 T HA 0.564 4.915 4.350 0.002 0.000 0.282 247 T C 0.240 174.610 174.700 -0.549 0.000 1.007 247 T CA 0.263 62.244 62.100 -0.199 0.000 0.958 247 T CB 0.132 68.962 68.868 -0.064 0.000 1.171 247 T HN 1.030 nan 8.240 nan 0.000 0.500 248 G N 1.292 109.550 108.800 -0.903 0.000 2.340 248 G HA2 0.555 4.517 3.960 0.002 0.000 0.299 248 G HA3 0.555 4.517 3.960 0.002 0.000 0.299 248 G C -3.344 170.979 174.900 -0.963 0.000 1.291 248 G CA -1.048 43.090 45.100 -1.604 0.000 0.841 248 G HN 0.025 nan 8.290 nan 0.000 0.500 249 P HA 0.448 nan 4.420 nan 0.000 0.266 249 P C -0.110 177.142 177.300 -0.081 0.000 1.195 249 P CA 0.574 63.528 63.100 -0.244 0.000 0.768 249 P CB 1.276 32.890 31.700 -0.143 0.000 0.838 250 A N 2.409 125.229 122.820 0.001 0.000 2.552 250 A HA 0.545 4.866 4.320 0.002 0.000 0.288 250 A C -1.081 176.534 177.584 0.052 0.000 1.193 250 A CA -0.643 51.395 52.037 0.001 0.000 0.713 250 A CB 1.175 20.148 19.000 -0.044 0.000 1.305 250 A HN 0.479 nan 8.150 nan 0.000 0.424 251 E N 1.006 121.285 120.200 0.132 0.000 2.070 251 E HA 0.402 4.754 4.350 0.002 0.000 0.261 251 E C -1.062 175.756 176.600 0.363 0.000 0.926 251 E CA -0.242 56.311 56.400 0.255 0.000 0.760 251 E CB 1.328 31.266 29.700 0.397 0.000 1.133 251 E HN 0.476 nan 8.360 nan 0.000 0.420 252 T N 3.181 117.859 114.554 0.207 0.000 2.837 252 T HA 0.406 4.758 4.350 0.002 0.000 0.285 252 T C 0.014 174.816 174.700 0.170 0.000 0.984 252 T CA -0.484 61.739 62.100 0.206 0.000 1.049 252 T CB 0.796 69.713 68.868 0.082 0.000 0.947 252 T HN 0.251 nan 8.240 nan 0.000 0.472 253 R N 1.952 122.579 120.500 0.213 0.000 2.744 253 R HA 0.587 4.928 4.340 0.002 0.000 0.279 253 R C -1.267 175.118 176.300 0.141 0.000 0.977 253 R CA -0.963 55.174 56.100 0.063 0.000 0.906 253 R CB 1.760 31.860 30.300 -0.333 0.000 1.197 253 R HN 0.405 nan 8.270 nan 0.000 0.463 254 I N 2.595 123.158 120.570 -0.012 0.000 2.354 254 I HA 0.263 4.434 4.170 0.002 0.000 0.286 254 I C -0.827 175.155 176.117 -0.224 0.000 1.007 254 I CA -0.271 60.947 61.300 -0.138 0.000 1.167 254 I CB 0.688 38.458 38.000 -0.384 0.000 1.320 254 I HN 0.403 nan 8.210 nan 0.000 0.458 255 Y N 5.320 125.494 120.300 -0.211 0.000 2.323 255 Y HA 0.452 5.003 4.550 0.002 0.000 0.331 255 Y C -0.693 174.829 175.900 -0.630 0.000 1.092 255 Y CA -0.247 57.649 58.100 -0.340 0.000 1.150 255 Y CB 1.253 39.464 38.460 -0.415 0.000 1.200 255 Y HN 0.371 nan 8.280 nan 0.000 0.472 256 Y N 3.834 124.000 120.300 -0.224 0.000 2.478 256 Y HA 0.362 4.914 4.550 0.002 0.000 0.329 256 Y C -0.890 174.893 175.900 -0.195 0.000 0.967 256 Y CA -0.908 57.111 58.100 -0.134 0.000 1.255 256 Y CB 0.287 38.697 38.460 -0.084 0.000 1.103 256 Y HN 0.424 nan 8.280 nan 0.000 0.497 257 F N 2.391 122.456 119.950 0.192 0.000 2.399 257 F HA 0.592 5.121 4.527 0.002 0.000 0.328 257 F C 0.096 175.913 175.800 0.028 0.000 1.084 257 F CA -0.976 57.095 58.000 0.118 0.000 1.053 257 F CB 1.622 40.683 39.000 0.101 0.000 1.209 257 F HN 0.173 nan 8.300 nan 0.000 0.502 258 K N 1.405 121.898 120.400 0.155 0.000 2.581 258 K HA 0.236 4.558 4.320 0.002 0.000 0.249 258 K C -0.863 175.630 176.600 -0.178 0.000 0.966 258 K CA -0.411 55.848 56.287 -0.046 0.000 0.811 258 K CB 0.958 33.414 32.500 -0.074 0.000 1.223 258 K HN 0.756 nan 8.250 nan 0.000 0.438 259 E N 2.520 122.436 120.200 -0.474 0.000 2.476 259 E HA -0.268 4.084 4.350 0.002 0.000 0.251 259 E C 0.495 176.569 176.600 -0.877 0.000 1.130 259 E CA 0.806 56.528 56.400 -1.129 0.000 0.736 259 E CB -1.439 28.005 29.700 -0.428 0.000 1.298 259 E HN 1.160 nan 8.360 nan 0.000 0.400 260 G N -0.224 108.274 108.800 -0.503 0.000 2.184 260 G HA2 -0.386 3.576 3.960 0.002 0.000 0.264 260 G HA3 -0.386 3.576 3.960 0.002 0.000 0.264 260 G C 0.196 175.124 174.900 0.047 0.000 0.975 260 G CA 1.042 46.059 45.100 -0.139 0.000 0.642 260 G HN 0.297 nan 8.290 nan 0.000 0.536 261 K N -0.286 120.168 120.400 0.090 0.000 2.118 261 K HA 0.682 5.004 4.320 0.002 0.000 0.254 261 K C 0.242 177.012 176.600 0.283 0.000 0.961 261 K CA -1.009 55.376 56.287 0.163 0.000 0.876 261 K CB 1.737 34.277 32.500 0.066 0.000 1.077 261 K HN 0.157 nan 8.250 nan 0.000 0.440 262 I N 3.743 124.456 120.570 0.238 0.000 2.379 262 I HA -0.024 4.148 4.170 0.002 0.000 0.290 262 I C 1.124 177.288 176.117 0.079 0.000 1.063 262 I CA -0.003 61.381 61.300 0.141 0.000 1.351 262 I CB 0.414 38.529 38.000 0.192 0.000 1.410 262 I HN 0.506 nan 8.210 nan 0.000 0.505 263 L N 5.611 126.861 121.223 0.044 0.000 2.168 263 L HA 0.162 4.503 4.340 0.002 0.000 0.203 263 L C 0.920 177.777 176.870 -0.021 0.000 1.078 263 L CA 0.900 55.749 54.840 0.015 0.000 0.780 263 L CB -0.119 41.946 42.059 0.010 0.000 0.939 263 L HN 0.577 nan 8.230 nan 0.000 0.451 264 K N -0.590 119.808 120.400 -0.003 0.000 2.607 264 K HA 0.256 4.577 4.320 0.002 0.000 0.287 264 K C -2.200 174.397 176.600 -0.004 0.000 0.996 264 K CA -0.802 55.444 56.287 -0.068 0.000 0.876 264 K CB 2.020 34.432 32.500 -0.147 0.000 1.496 264 K HN 0.083 nan 8.250 nan 0.000 0.415 265 W N 1.523 122.648 121.300 -0.292 0.000 3.167 265 W HA 0.614 5.275 4.660 0.002 0.000 0.324 265 W C -1.562 174.767 176.519 -0.316 0.000 1.230 265 W CA -0.605 56.407 57.345 -0.554 0.000 1.184 265 W CB 1.092 29.680 29.460 -1.453 0.000 1.414 265 W HN 0.602 nan 8.180 nan 0.000 0.551 266 E N 2.579 122.823 120.200 0.074 0.000 2.340 266 E HA 0.417 4.768 4.350 0.002 0.000 0.273 266 E C -2.564 174.174 176.600 0.229 0.000 0.891 266 E CA -2.052 54.355 56.400 0.012 0.000 0.757 266 E CB 3.401 33.190 29.700 0.149 0.000 1.231 266 E HN 0.009 nan 8.360 nan 0.000 0.439 267 P HA 0.054 nan 4.420 nan 0.000 0.274 267 P C -0.409 177.020 177.300 0.214 0.000 1.231 267 P CA -0.656 62.573 63.100 0.214 0.000 0.790 267 P CB 0.646 32.447 31.700 0.168 0.000 0.951 268 L N 1.804 123.132 121.223 0.175 0.000 2.559 268 L HA 0.303 4.644 4.340 0.002 0.000 0.282 268 L C -0.032 177.005 176.870 0.280 0.000 1.232 268 L CA 0.741 55.728 54.840 0.245 0.000 0.885 268 L CB -0.652 41.490 42.059 0.139 0.000 1.131 268 L HN 0.601 nan 8.230 nan 0.000 0.498 269 A N 3.003 126.049 122.820 0.376 0.000 2.483 269 A HA 0.972 5.293 4.320 0.002 0.000 0.286 269 A C 0.217 177.828 177.584 0.045 0.000 1.207 269 A CA -0.086 51.994 52.037 0.071 0.000 0.764 269 A CB 0.728 19.657 19.000 -0.118 0.000 1.341 269 A HN 1.893 nan 8.150 nan 0.000 0.428 270 G N -1.206 107.594 108.800 0.000 0.000 2.587 270 G HA2 0.145 4.107 3.960 0.002 0.000 0.212 270 G HA3 0.145 4.107 3.960 0.002 0.000 0.212 270 G C 0.549 175.480 174.900 0.052 0.000 1.327 270 G CA 0.718 45.826 45.100 0.012 0.000 0.898 270 G HN 2.163 nan 8.290 nan 0.000 0.551 271 T N -1.476 113.116 114.554 0.063 0.000 3.069 271 T HA 0.651 5.003 4.350 0.002 0.000 0.252 271 T C 1.172 175.970 174.700 0.164 0.000 1.053 271 T CA 1.493 63.664 62.100 0.118 0.000 0.964 271 T CB 0.280 69.229 68.868 0.134 0.000 1.005 271 T HN 2.169 nan 8.240 nan 0.000 0.532 272 A N 1.902 124.736 122.820 0.024 0.000 2.492 272 A HA 0.440 4.761 4.320 0.002 0.000 0.254 272 A C 1.264 178.928 177.584 0.132 0.000 1.091 272 A CA -0.517 51.447 52.037 -0.123 0.000 0.768 272 A CB 0.384 19.233 19.000 -0.251 0.000 1.028 272 A HN 0.175 nan 8.150 nan 0.000 0.498 273 K N 0.856 121.442 120.400 0.311 0.000 2.356 273 K HA 0.068 4.390 4.320 0.002 0.000 0.195 273 K C 0.273 177.158 176.600 0.474 0.000 1.037 273 K CA 0.794 57.303 56.287 0.370 0.000 1.014 273 K CB 0.121 32.827 32.500 0.344 0.000 0.815 273 K HN 0.830 nan 8.250 nan 0.000 0.507 274 H N -0.365 118.881 119.070 0.293 0.000 3.086 274 H HA 0.278 4.835 4.556 0.002 0.000 0.353 274 H C -1.578 173.845 175.328 0.159 0.000 1.134 274 H CA -0.584 55.627 56.048 0.272 0.000 1.248 274 H CB 1.257 31.267 29.762 0.413 0.000 1.878 274 H HN -0.216 nan 8.280 nan 0.000 0.527 275 I N 3.842 124.349 120.570 -0.105 0.000 2.498 275 I HA 0.316 4.488 4.170 0.002 0.000 0.290 275 I C -0.327 175.792 176.117 0.003 0.000 1.032 275 I CA -0.563 60.735 61.300 -0.003 0.000 1.073 275 I CB 1.886 39.865 38.000 -0.034 0.000 1.251 275 I HN 0.553 nan 8.210 nan 0.000 0.426 276 E N 4.158 124.411 120.200 0.089 0.000 2.383 276 E HA 0.298 4.650 4.350 0.002 0.000 0.275 276 E C -0.770 175.846 176.600 0.025 0.000 0.918 276 E CA -0.720 55.731 56.400 0.084 0.000 0.764 276 E CB 1.922 31.713 29.700 0.152 0.000 1.252 276 E HN 0.460 nan 8.360 nan 0.000 0.449 277 E N 0.251 120.455 120.200 0.006 0.000 2.160 277 E HA -0.214 4.138 4.350 0.002 0.000 0.180 277 E C -0.608 175.958 176.600 -0.057 0.000 1.452 277 E CA 0.251 56.628 56.400 -0.038 0.000 0.683 277 E CB -1.422 28.229 29.700 -0.082 0.000 1.072 277 E HN 0.348 nan 8.360 nan 0.000 0.332 278 c N 1.499 120.065 118.600 -0.058 0.000 2.653 278 c HA 0.179 4.750 4.570 0.002 0.000 0.421 278 c C 1.150 175.208 174.090 -0.053 0.000 1.334 278 c CA -0.316 55.980 56.329 -0.055 0.000 1.885 278 c CB 0.521 42.990 42.510 -0.068 0.000 2.645 278 c HN 0.396 nan 8.230 nan 0.000 0.601 279 S N 2.003 117.693 115.700 -0.017 0.000 2.422 279 S HA 0.493 4.965 4.470 0.002 0.000 0.308 279 S C -0.282 174.330 174.600 0.021 0.000 1.097 279 S CA -0.457 57.754 58.200 0.018 0.000 1.099 279 S CB 0.400 63.651 63.200 0.085 0.000 0.976 279 S HN 0.855 nan 8.310 nan 0.000 0.471 280 c N 3.136 121.743 118.600 0.012 0.000 2.667 280 c HA 0.922 5.493 4.570 0.002 0.000 0.323 280 c C -0.708 173.431 174.090 0.081 0.000 1.214 280 c CA -1.014 55.305 56.329 -0.016 0.000 1.721 280 c CB 0.508 42.978 42.510 -0.066 0.000 2.275 280 c HN 0.957 nan 8.230 nan 0.000 0.491 281 Y N -1.053 119.222 120.300 -0.041 0.000 2.638 281 Y HA 0.810 5.361 4.550 0.002 0.000 0.335 281 Y C -0.391 175.518 175.900 0.016 0.000 1.155 281 Y CA -0.901 57.197 58.100 -0.002 0.000 1.046 281 Y CB 1.011 39.498 38.460 0.045 0.000 1.303 281 Y HN 0.894 nan 8.280 nan 0.000 0.460 282 G N 0.847 109.710 108.800 0.104 0.000 2.524 282 G HA2 0.664 4.625 3.960 0.002 0.000 0.310 282 G HA3 0.664 4.625 3.960 0.002 0.000 0.310 282 G C -1.928 173.106 174.900 0.224 0.000 1.279 282 G CA -1.052 44.070 45.100 0.037 0.000 0.974 282 G HN 0.953 nan 8.290 nan 0.000 0.484 283 E N -0.136 120.199 120.200 0.226 0.000 2.378 283 E HA 0.509 4.861 4.350 0.002 0.000 0.283 283 E C -0.121 176.588 176.600 0.180 0.000 0.979 283 E CA -1.156 55.449 56.400 0.341 0.000 0.795 283 E CB 0.996 30.931 29.700 0.391 0.000 1.221 283 E HN 0.517 nan 8.360 nan 0.000 0.428 284 R N 1.979 122.572 120.500 0.154 0.000 3.158 284 R HA -0.152 4.190 4.340 0.002 0.000 0.244 284 R C 0.125 176.428 176.300 0.004 0.000 0.900 284 R CA 0.704 56.844 56.100 0.068 0.000 0.618 284 R CB -2.223 28.108 30.300 0.051 0.000 1.061 284 R HN 1.523 nan 8.270 nan 0.000 0.471 285 A N -0.307 122.478 122.820 -0.059 0.000 2.799 285 A HA -0.280 4.042 4.320 0.002 0.000 0.287 285 A C 0.278 177.725 177.584 -0.230 0.000 1.484 285 A CA 1.988 53.829 52.037 -0.327 0.000 0.813 285 A CB -0.867 17.938 19.000 -0.325 0.000 1.009 285 A HN 0.720 nan 8.150 nan 0.000 0.545 286 E N -1.028 119.104 120.200 -0.112 0.000 2.292 286 E HA 0.719 5.070 4.350 0.002 0.000 0.272 286 E C -0.846 175.698 176.600 -0.094 0.000 0.881 286 E CA -0.842 55.509 56.400 -0.081 0.000 0.754 286 E CB 1.242 30.916 29.700 -0.043 0.000 1.201 286 E HN 0.456 nan 8.360 nan 0.000 0.425 287 I N 3.060 123.567 120.570 -0.106 0.000 2.378 287 I HA 0.285 4.456 4.170 0.002 0.000 0.291 287 I C -0.520 175.452 176.117 -0.242 0.000 0.992 287 I CA -0.438 60.760 61.300 -0.169 0.000 1.154 287 I CB 2.101 40.048 38.000 -0.088 0.000 1.315 287 I HN 0.432 nan 8.210 nan 0.000 0.448 288 T N 5.052 119.313 114.554 -0.488 0.000 2.779 288 T HA 0.393 4.745 4.350 0.002 0.000 0.280 288 T C -0.693 173.784 174.700 -0.373 0.000 0.987 288 T CA -0.319 61.513 62.100 -0.447 0.000 0.966 288 T CB 0.771 69.280 68.868 -0.598 0.000 0.933 288 T HN 0.498 nan 8.240 nan 0.000 0.442 289 c N 3.191 121.687 118.600 -0.174 0.000 2.379 289 c HA 0.677 5.248 4.570 0.002 0.000 0.323 289 c C 0.586 174.646 174.090 -0.051 0.000 1.262 289 c CA -0.794 55.474 56.329 -0.101 0.000 1.581 289 c CB 0.951 43.408 42.510 -0.090 0.000 2.221 289 c HN 0.859 nan 8.230 nan 0.000 0.497 290 T N 2.649 117.196 114.554 -0.013 0.000 2.758 290 T HA 0.524 4.875 4.350 0.002 0.000 0.285 290 T C 0.002 174.696 174.700 -0.011 0.000 0.981 290 T CA -0.219 61.878 62.100 -0.006 0.000 0.965 290 T CB 0.453 69.330 68.868 0.014 0.000 0.927 290 T HN 0.815 nan 8.240 nan 0.000 0.448 291 c N 1.955 120.541 118.600 -0.023 0.000 2.857 291 c HA 0.753 5.324 4.570 0.002 0.000 0.397 291 c C 0.264 174.358 174.090 0.006 0.000 1.558 291 c CA -1.207 55.112 56.329 -0.017 0.000 1.694 291 c CB 1.167 43.663 42.510 -0.023 0.000 2.120 291 c HN 0.906 nan 8.230 nan 0.000 0.475 292 R N 1.221 121.739 120.500 0.031 0.000 2.337 292 R HA 0.324 4.666 4.340 0.002 0.000 0.319 292 R C -1.437 174.957 176.300 0.157 0.000 0.954 292 R CA -0.044 56.096 56.100 0.067 0.000 0.840 292 R CB 0.670 30.986 30.300 0.027 0.000 1.164 292 R HN 0.820 nan 8.270 nan 0.000 0.472 293 D N 3.540 124.053 120.400 0.188 0.000 2.422 293 D HA -0.004 4.637 4.640 0.002 0.000 0.227 293 D C 0.171 176.586 176.300 0.192 0.000 1.190 293 D CA 0.100 54.270 54.000 0.284 0.000 0.905 293 D CB 0.577 41.590 40.800 0.354 0.000 1.034 293 D HN 0.676 nan 8.370 nan 0.000 0.507 294 N N 3.184 121.972 118.700 0.147 0.000 2.459 294 N HA -0.113 4.628 4.740 0.002 0.000 0.181 294 N C 0.998 176.501 175.510 -0.012 0.000 1.046 294 N CA 0.218 53.287 53.050 0.031 0.000 0.904 294 N CB 0.143 38.651 38.487 0.035 0.000 0.964 294 N HN 0.504 nan 8.380 nan 0.000 0.444 295 W N 1.588 122.675 121.300 -0.355 0.000 2.487 295 W HA 0.015 4.677 4.660 0.002 0.000 0.320 295 W C 1.661 178.126 176.519 -0.089 0.000 1.149 295 W CA 1.515 58.706 57.345 -0.256 0.000 1.342 295 W CB -0.511 28.776 29.460 -0.289 0.000 1.200 295 W HN -0.017 nan 8.180 nan 0.000 0.464 296 Q N -0.865 118.833 119.800 -0.170 0.000 2.353 296 Q HA 0.258 4.599 4.340 0.002 0.000 0.240 296 Q C 0.760 176.666 176.000 -0.157 0.000 0.868 296 Q CA 0.355 55.966 55.803 -0.320 0.000 0.944 296 Q CB 0.909 29.242 28.738 -0.675 0.000 1.104 296 Q HN 0.148 nan 8.270 nan 0.000 0.531 297 G N -0.231 108.545 108.800 -0.040 0.000 2.356 297 G HA2 0.313 4.275 3.960 0.002 0.000 0.298 297 G HA3 0.313 4.275 3.960 0.002 0.000 0.298 297 G C 0.006 174.948 174.900 0.070 0.000 1.145 297 G CA -0.355 44.746 45.100 0.000 0.000 0.850 297 G HN -0.010 nan 8.290 nan 0.000 0.487 298 S N 0.804 116.552 115.700 0.079 0.000 2.524 298 S HA 0.044 4.516 4.470 0.002 0.000 0.215 298 S C 0.966 175.609 174.600 0.071 0.000 0.986 298 S CA -0.442 57.809 58.200 0.084 0.000 0.911 298 S CB -0.080 63.176 63.200 0.094 0.000 0.805 298 S HN 0.828 nan 8.310 nan 0.000 0.501 299 N N 1.819 120.578 118.700 0.098 0.000 2.463 299 N HA 0.249 4.990 4.740 0.002 0.000 0.270 299 N C -0.520 175.120 175.510 0.215 0.000 1.205 299 N CA -0.443 52.667 53.050 0.101 0.000 0.974 299 N CB 0.505 39.047 38.487 0.092 0.000 1.197 299 N HN 0.015 nan 8.380 nan 0.000 0.504 300 R N -0.132 120.476 120.500 0.179 0.000 2.407 300 R HA 0.443 4.784 4.340 0.002 0.000 0.303 300 R C -2.293 174.074 176.300 0.112 0.000 0.981 300 R CA -1.696 54.490 56.100 0.145 0.000 0.905 300 R CB 1.275 31.596 30.300 0.036 0.000 1.099 300 R HN 0.507 nan 8.270 nan 0.000 0.459 301 P HA 0.098 nan 4.420 nan 0.000 0.275 301 P C -0.771 176.422 177.300 -0.179 0.000 1.228 301 P CA -0.246 62.606 63.100 -0.413 0.000 0.786 301 P CB 0.891 32.330 31.700 -0.435 0.000 0.927 302 V N 4.356 124.167 119.914 -0.172 0.000 2.531 302 V HA 0.409 4.530 4.120 0.002 0.000 0.301 302 V C 0.214 176.270 176.094 -0.062 0.000 1.034 302 V CA -0.506 61.747 62.300 -0.078 0.000 0.865 302 V CB 1.730 33.534 31.823 -0.032 0.000 0.995 302 V HN 0.389 nan 8.190 nan 0.000 0.424 303 I N 4.961 125.504 120.570 -0.045 0.000 2.378 303 I HA 0.553 4.724 4.170 0.002 0.000 0.291 303 I C 0.047 176.157 176.117 -0.012 0.000 0.992 303 I CA -0.536 60.761 61.300 -0.005 0.000 1.154 303 I CB 1.574 39.559 38.000 -0.025 0.000 1.315 303 I HN 0.427 nan 8.210 nan 0.000 0.448 304 R N 6.901 127.417 120.500 0.026 0.000 2.393 304 R HA 0.665 5.007 4.340 0.002 0.000 0.315 304 R C -1.070 175.263 176.300 0.055 0.000 0.952 304 R CA -0.701 55.400 56.100 0.002 0.000 0.842 304 R CB 2.031 32.327 30.300 -0.006 0.000 1.163 304 R HN 0.538 nan 8.270 nan 0.000 0.450 305 I N 1.645 122.233 120.570 0.030 0.000 2.433 305 I HA 0.159 4.330 4.170 0.002 0.000 0.292 305 I C -0.326 175.828 176.117 0.061 0.000 1.001 305 I CA -0.755 60.602 61.300 0.095 0.000 1.119 305 I CB 1.990 40.038 38.000 0.080 0.000 1.289 305 I HN 0.393 nan 8.210 nan 0.000 0.438 306 D N 8.657 129.106 120.400 0.081 0.000 2.396 306 D HA 0.225 4.866 4.640 0.002 0.000 0.225 306 D C -1.758 174.575 176.300 0.056 0.000 1.121 306 D CA -2.275 51.739 54.000 0.023 0.000 0.853 306 D CB 1.680 42.477 40.800 -0.004 0.000 1.043 306 D HN 0.235 nan 8.370 nan 0.000 0.500 307 P HA -0.044 nan 4.420 nan 0.000 0.241 307 P C 1.139 178.486 177.300 0.079 0.000 1.191 307 P CA 0.120 63.296 63.100 0.127 0.000 0.771 307 P CB 0.844 32.632 31.700 0.146 0.000 0.929 308 V N 0.757 120.688 119.914 0.028 0.000 2.436 308 V HA 0.025 4.146 4.120 0.002 0.000 0.240 308 V C 2.742 178.809 176.094 -0.044 0.000 1.040 308 V CA 1.863 64.182 62.300 0.031 0.000 1.052 308 V CB -1.385 30.468 31.823 0.050 0.000 0.707 308 V HN 0.049 nan 8.190 nan 0.000 0.469 309 A N -0.917 121.864 122.820 -0.065 0.000 2.066 309 A HA 0.029 4.350 4.320 0.002 0.000 0.218 309 A C 1.348 178.810 177.584 -0.203 0.000 1.157 309 A CA 0.785 52.759 52.037 -0.105 0.000 0.670 309 A CB -0.530 18.424 19.000 -0.077 0.000 0.804 309 A HN 0.546 nan 8.150 nan 0.000 0.453 310 M N 0.297 119.732 119.600 -0.275 0.000 2.298 310 M HA -0.153 4.329 4.480 0.002 0.000 0.196 310 M C -0.039 175.977 176.300 -0.473 0.000 0.531 310 M CA 0.866 55.735 55.300 -0.719 0.000 0.459 310 M CB -2.483 29.485 32.600 -1.053 0.000 1.279 310 M HN 0.661 nan 8.290 nan 0.000 0.915 311 T N -2.600 111.899 114.554 -0.093 0.000 2.883 311 T HA 0.921 5.272 4.350 0.002 0.000 0.296 311 T C -0.616 174.203 174.700 0.199 0.000 1.117 311 T CA -0.761 61.367 62.100 0.046 0.000 1.006 311 T CB 2.910 71.750 68.868 -0.048 0.000 1.191 311 T HN 0.543 nan 8.240 nan 0.000 0.508 312 H N -0.882 118.220 119.070 0.052 0.000 2.966 312 H HA 0.792 5.349 4.556 0.002 0.000 0.330 312 H C -1.254 174.083 175.328 0.015 0.000 1.292 312 H CA -0.702 55.373 56.048 0.044 0.000 1.127 312 H CB 1.381 31.183 29.762 0.066 0.000 1.863 312 H HN 1.025 nan 8.280 nan 0.000 0.543 313 T N -1.124 113.429 114.554 -0.002 0.000 2.865 313 T HA 0.647 4.998 4.350 0.002 0.000 0.294 313 T C -0.511 174.235 174.700 0.077 0.000 1.119 313 T CA -0.528 61.535 62.100 -0.061 0.000 1.007 313 T CB 1.669 70.514 68.868 -0.037 0.000 1.225 313 T HN 1.008 nan 8.240 nan 0.000 0.515 314 S N 0.188 115.911 115.700 0.038 0.000 2.556 314 S HA 0.811 5.283 4.470 0.002 0.000 0.271 314 S C -0.991 173.604 174.600 -0.007 0.000 1.135 314 S CA -0.712 57.504 58.200 0.027 0.000 0.858 314 S CB 2.257 65.479 63.200 0.037 0.000 1.114 314 S HN 1.378 nan 8.310 nan 0.000 0.468 315 Q N 0.491 120.259 119.800 -0.054 0.000 2.776 315 Q HA 0.587 4.928 4.340 0.002 0.000 0.347 315 Q C -1.933 173.986 176.000 -0.135 0.000 0.749 315 Q CA -1.036 54.760 55.803 -0.012 0.000 0.866 315 Q CB 0.504 29.274 28.738 0.053 0.000 1.270 315 Q HN 0.676 nan 8.270 nan 0.000 0.512 316 Y N -0.062 120.259 120.300 0.035 0.000 2.549 316 Y HA 0.546 5.098 4.550 0.003 0.000 0.339 316 Y C -0.062 175.850 175.900 0.020 0.000 1.053 316 Y CA -1.100 57.019 58.100 0.031 0.000 1.105 316 Y CB 1.759 40.241 38.460 0.035 0.000 1.258 316 Y HN 0.456 nan 8.280 nan 0.000 0.478 317 I N 2.105 122.778 120.570 0.171 0.000 2.662 317 I HA -0.156 4.015 4.170 0.002 0.000 0.285 317 I C 0.560 176.729 176.117 0.086 0.000 1.161 317 I CA 0.173 61.527 61.300 0.090 0.000 1.415 317 I CB 0.315 38.342 38.000 0.046 0.000 1.385 317 I HN 0.841 nan 8.210 nan 0.000 0.552 318 c N 3.586 122.222 118.600 0.059 0.000 2.422 318 c HA -0.113 4.458 4.570 0.002 0.000 0.279 318 c C 1.923 176.009 174.090 -0.008 0.000 1.305 318 c CA 0.329 56.680 56.329 0.036 0.000 1.757 318 c CB -0.791 41.736 42.510 0.028 0.000 1.962 318 c HN 0.881 nan 8.230 nan 0.000 0.499 319 S N 1.608 117.293 115.700 -0.025 0.000 2.554 319 S HA -0.009 4.462 4.470 0.002 0.000 0.290 319 S C -0.913 173.620 174.600 -0.111 0.000 1.309 319 S CA -0.499 57.664 58.200 -0.061 0.000 1.047 319 S CB 0.695 63.856 63.200 -0.064 0.000 0.828 319 S HN 0.370 nan 8.310 nan 0.000 0.509 320 P HA 0.056 nan 4.420 nan 0.000 0.241 320 P C -0.055 177.120 177.300 -0.208 0.000 1.191 320 P CA 0.256 63.227 63.100 -0.215 0.000 0.771 320 P CB -0.104 31.496 31.700 -0.167 0.000 0.929 321 V N 2.664 122.487 119.914 -0.153 0.000 2.341 321 V HA 0.034 4.155 4.120 0.002 0.000 0.248 321 V C 0.924 176.930 176.094 -0.146 0.000 1.107 321 V CA -0.094 62.121 62.300 -0.141 0.000 1.069 321 V CB -0.805 30.944 31.823 -0.122 0.000 1.177 321 V HN -0.010 nan 8.190 nan 0.000 0.492 322 L N 4.850 125.974 121.223 -0.164 0.000 2.367 322 L HA 0.295 4.637 4.340 0.002 0.000 0.275 322 L C 1.297 178.102 176.870 -0.108 0.000 1.129 322 L CA 0.131 54.887 54.840 -0.139 0.000 0.839 322 L CB 0.938 42.906 42.059 -0.152 0.000 1.133 322 L HN 0.734 nan 8.230 nan 0.000 0.453 323 T N -3.690 110.812 114.554 -0.088 0.000 3.145 323 T HA 0.149 4.501 4.350 0.002 0.000 0.281 323 T C 0.208 174.868 174.700 -0.068 0.000 1.003 323 T CA -0.553 61.483 62.100 -0.108 0.000 0.901 323 T CB 0.102 68.878 68.868 -0.152 0.000 1.112 323 T HN 0.437 nan 8.240 nan 0.000 0.535 324 D N 1.859 122.245 120.400 -0.023 0.000 2.506 324 D HA 0.390 5.031 4.640 0.002 0.000 0.272 324 D C -0.488 175.822 176.300 0.016 0.000 1.214 324 D CA -0.443 53.562 54.000 0.009 0.000 1.067 324 D CB 1.124 41.947 40.800 0.040 0.000 1.117 324 D HN 0.325 nan 8.370 nan 0.000 0.578 325 N N 0.058 118.784 118.700 0.043 0.000 2.431 325 N HA 0.198 4.939 4.740 0.002 0.000 0.275 325 N C -3.024 172.527 175.510 0.069 0.000 1.091 325 N CA -1.106 51.976 53.050 0.054 0.000 0.922 325 N CB 2.450 40.980 38.487 0.072 0.000 1.666 325 N HN 0.071 nan 8.380 nan 0.000 0.484 326 P HA 0.239 nan 4.420 nan 0.000 0.274 326 P C -0.893 176.431 177.300 0.040 0.000 1.260 326 P CA 0.107 63.237 63.100 0.050 0.000 0.793 326 P CB 0.872 32.600 31.700 0.047 0.000 1.048 327 R N -1.903 118.616 120.500 0.032 0.000 2.712 327 R HA 0.603 4.944 4.340 0.002 0.000 0.272 327 R C -3.088 173.230 176.300 0.030 0.000 1.032 327 R CA -1.967 54.152 56.100 0.032 0.000 0.874 327 R CB 0.419 30.728 30.300 0.015 0.000 1.256 327 R HN 0.155 nan 8.270 nan 0.000 0.468 328 P HA 0.116 nan 4.420 nan 0.000 0.277 328 P C -0.798 176.514 177.300 0.020 0.000 1.271 328 P CA -0.549 62.580 63.100 0.048 0.000 0.795 328 P CB 0.434 32.195 31.700 0.101 0.000 1.101 329 N N 0.625 119.332 118.700 0.013 0.000 2.416 329 N HA 0.015 4.757 4.740 0.002 0.000 0.246 329 N C -0.156 175.329 175.510 -0.041 0.000 1.260 329 N CA 0.347 53.389 53.050 -0.013 0.000 0.897 329 N CB -0.118 38.364 38.487 -0.008 0.000 1.110 329 N HN 0.365 nan 8.380 nan 0.000 0.439 330 D N 1.734 122.090 120.400 -0.073 0.000 2.458 330 D HA 0.132 4.773 4.640 0.002 0.000 0.243 330 D C -1.421 174.812 176.300 -0.112 0.000 1.146 330 D CA -0.403 53.522 54.000 -0.126 0.000 0.877 330 D CB 0.414 41.145 40.800 -0.116 0.000 1.176 330 D HN 0.344 nan 8.370 nan 0.000 0.461 331 P HA 0.179 nan 4.420 nan 0.000 0.317 331 P C 0.526 177.767 177.300 -0.099 0.000 1.307 331 P CA -0.175 62.864 63.100 -0.102 0.000 0.749 331 P CB 0.508 32.134 31.700 -0.124 0.000 1.377 332 T N -4.319 110.199 114.554 -0.060 0.000 3.001 332 T HA 0.266 4.617 4.350 0.002 0.000 0.251 332 T C 0.657 175.326 174.700 -0.053 0.000 1.040 332 T CA -0.016 62.052 62.100 -0.053 0.000 0.985 332 T CB -0.316 68.533 68.868 -0.031 0.000 1.011 332 T HN 0.266 nan 8.240 nan 0.000 0.509 336 K N -0.660 119.784 120.400 0.074 0.000 2.443 336 K HA 0.469 4.790 4.320 0.002 0.000 0.252 336 K C -0.085 176.536 176.600 0.036 0.000 0.933 336 K CA -0.784 55.532 56.287 0.049 0.000 0.792 336 K CB 2.128 34.637 32.500 0.015 0.000 1.185 336 K HN 0.442 nan 8.250 nan 0.000 0.425 337 c N 1.554 120.186 118.600 0.053 0.000 2.507 337 c HA 0.032 4.604 4.570 0.002 0.000 0.280 337 c C 1.152 175.348 174.090 0.176 0.000 1.345 337 c CA 0.307 56.698 56.329 0.102 0.000 1.736 337 c CB -0.683 41.868 42.510 0.068 0.000 2.060 337 c HN 0.859 nan 8.230 nan 0.000 0.498 338 N N -0.060 118.715 118.700 0.124 0.000 2.238 338 N HA 0.183 4.924 4.740 0.002 0.000 0.235 338 N C -1.180 174.410 175.510 0.132 0.000 1.209 338 N CA 0.120 53.275 53.050 0.174 0.000 0.879 338 N CB 0.515 39.059 38.487 0.097 0.000 1.136 338 N HN 0.407 nan 8.380 nan 0.000 0.517 339 D N -0.290 120.058 120.400 -0.086 0.000 2.623 339 D HA 0.193 4.834 4.640 0.002 0.000 0.241 339 D C -2.892 172.898 176.300 -0.850 0.000 1.241 339 D CA -1.280 52.542 54.000 -0.295 0.000 0.788 339 D CB 2.603 43.293 40.800 -0.183 0.000 1.413 339 D HN -0.196 nan 8.370 nan 0.000 0.429 340 P HA 0.035 nan 4.420 nan 0.000 0.267 340 P C -0.658 176.395 177.300 -0.412 0.000 1.205 340 P CA -0.014 62.663 63.100 -0.705 0.000 0.765 340 P CB 0.082 31.558 31.700 -0.373 0.000 0.828 341 Y N 6.850 126.936 120.300 -0.357 0.000 2.436 341 Y HA 0.199 4.750 4.550 0.002 0.000 0.336 341 Y C -1.804 173.995 175.900 -0.168 0.000 1.049 341 Y CA -1.719 56.253 58.100 -0.213 0.000 1.294 341 Y CB 0.409 38.779 38.460 -0.151 0.000 1.179 341 Y HN 0.349 nan 8.280 nan 0.000 0.520 342 P HA 0.381 nan 4.420 nan 0.000 0.279 342 P C 0.142 177.309 177.300 -0.221 0.000 1.276 342 P CA 0.568 63.447 63.100 -0.368 0.000 0.801 342 P CB 1.822 33.290 31.700 -0.387 0.000 1.127 343 G N -0.643 108.080 108.800 -0.128 0.000 2.705 343 G HA2 -0.117 3.844 3.960 0.002 0.000 0.193 343 G HA3 -0.117 3.844 3.960 0.002 0.000 0.193 343 G C -0.063 174.824 174.900 -0.023 0.000 1.015 343 G CA -0.357 44.711 45.100 -0.052 0.000 0.743 343 G HN 0.606 nan 8.290 nan 0.000 0.476 344 N N 0.889 119.577 118.700 -0.020 0.000 2.397 344 N HA 0.354 5.095 4.740 0.002 0.000 0.291 344 N C -1.591 173.915 175.510 -0.007 0.000 1.065 344 N CA -0.481 52.569 53.050 -0.001 0.000 0.884 344 N CB 1.530 40.030 38.487 0.021 0.000 1.551 344 N HN 0.278 nan 8.380 nan 0.000 0.487 345 N N 0.666 119.371 118.700 0.008 0.000 2.362 345 N HA 0.306 5.048 4.740 0.002 0.000 0.299 345 N C -0.505 175.042 175.510 0.061 0.000 1.170 345 N CA -0.460 52.608 53.050 0.031 0.000 0.825 345 N CB 1.586 40.100 38.487 0.045 0.000 1.299 345 N HN 0.530 nan 8.380 nan 0.000 0.502 346 N N 0.565 119.324 118.700 0.098 0.000 2.725 346 N HA -0.222 4.520 4.740 0.002 0.000 0.251 346 N C -1.209 174.335 175.510 0.056 0.000 1.031 346 N CA 0.477 53.575 53.050 0.080 0.000 0.720 346 N CB -0.657 37.875 38.487 0.075 0.000 0.930 346 N HN 0.558 nan 8.380 nan 0.000 0.543 347 N N -0.976 117.758 118.700 0.057 0.000 3.227 347 N HA 0.746 5.487 4.740 0.002 0.000 0.241 347 N C -0.656 174.896 175.510 0.070 0.000 1.480 347 N CA 0.486 53.574 53.050 0.062 0.000 0.886 347 N CB 1.627 40.148 38.487 0.056 0.000 1.406 347 N HN 0.255 nan 8.380 nan 0.000 0.514 348 G N -0.827 108.022 108.800 0.083 0.000 2.317 348 G HA2 0.467 4.428 3.960 0.002 0.000 0.293 348 G HA3 0.467 4.428 3.960 0.002 0.000 0.293 348 G C -2.072 172.889 174.900 0.102 0.000 1.287 348 G CA 0.146 45.295 45.100 0.081 0.000 0.850 348 G HN 0.903 nan 8.290 nan 0.000 0.515 349 V N -0.155 119.799 119.914 0.068 0.000 2.969 349 V HA 0.693 4.815 4.120 0.002 0.000 0.304 349 V C -0.238 175.771 176.094 -0.141 0.000 1.192 349 V CA -0.809 61.526 62.300 0.058 0.000 0.962 349 V CB 1.859 33.781 31.823 0.165 0.000 1.045 349 V HN 1.081 nan 8.190 nan 0.000 0.428 350 K N 3.524 123.571 120.400 -0.588 0.000 2.448 350 K HA 0.558 4.879 4.320 0.002 0.000 0.278 350 K C 0.076 176.568 176.600 -0.181 0.000 1.009 350 K CA 0.964 56.937 56.287 -0.523 0.000 0.995 350 K CB 0.701 32.604 32.500 -0.995 0.000 0.917 350 K HN 1.037 nan 8.250 nan 0.000 0.481 351 G N 2.345 111.113 108.800 -0.053 0.000 2.782 351 G HA2 0.671 4.633 3.960 0.002 0.000 0.304 351 G HA3 0.671 4.633 3.960 0.002 0.000 0.304 351 G C -1.589 173.386 174.900 0.125 0.000 1.315 351 G CA -0.804 44.334 45.100 0.063 0.000 0.791 351 G HN 0.667 nan 8.290 nan 0.000 0.519 352 F N -1.177 118.729 119.950 -0.072 0.000 2.779 352 F HA 0.868 5.397 4.527 0.002 0.000 0.316 352 F C -0.509 175.235 175.800 -0.093 0.000 1.164 352 F CA -0.737 57.203 58.000 -0.099 0.000 0.924 352 F CB 1.580 40.495 39.000 -0.141 0.000 1.348 352 F HN 1.133 nan 8.300 nan 0.000 0.467 353 S N -0.385 115.226 115.700 -0.149 0.000 2.588 353 S HA 0.700 5.171 4.470 0.002 0.000 0.269 353 S C -2.355 172.223 174.600 -0.037 0.000 1.157 353 S CA -0.809 57.276 58.200 -0.192 0.000 0.824 353 S CB 1.599 64.740 63.200 -0.099 0.000 1.126 353 S HN 0.799 nan 8.310 nan 0.000 0.464 354 Y N 0.649 121.048 120.300 0.165 0.000 2.338 354 Y HA 0.559 5.111 4.550 0.002 0.000 0.328 354 Y C -0.569 175.437 175.900 0.177 0.000 0.965 354 Y CA -0.722 57.422 58.100 0.073 0.000 1.208 354 Y CB 1.626 40.091 38.460 0.009 0.000 1.132 354 Y HN 0.559 nan 8.280 nan 0.000 0.469 355 L N 4.276 125.715 121.223 0.361 0.000 2.313 355 L HA 0.390 4.732 4.340 0.002 0.000 0.273 355 L C -0.603 176.421 176.870 0.258 0.000 1.028 355 L CA -0.186 54.809 54.840 0.259 0.000 0.871 355 L CB 0.884 43.065 42.059 0.202 0.000 1.242 355 L HN 0.574 nan 8.230 nan 0.000 0.434 356 D N 2.691 123.215 120.400 0.207 0.000 2.849 356 D HA 0.408 5.049 4.640 0.002 0.000 0.314 356 D C 0.740 177.112 176.300 0.119 0.000 1.210 356 D CA 0.608 54.713 54.000 0.175 0.000 0.756 356 D CB 0.669 41.587 40.800 0.197 0.000 1.222 356 D HN 0.605 nan 8.370 nan 0.000 0.521 357 G N 0.140 108.996 108.800 0.093 0.000 2.591 357 G HA2 -0.371 3.590 3.960 0.002 0.000 0.298 357 G HA3 -0.371 3.590 3.960 0.002 0.000 0.298 357 G C 1.400 176.330 174.900 0.051 0.000 1.195 357 G CA 1.166 46.303 45.100 0.062 0.000 0.989 357 G HN 0.985 nan 8.290 nan 0.000 0.551 358 V N -1.335 118.604 119.914 0.041 0.000 2.759 358 V HA 0.106 4.228 4.120 0.002 0.000 0.256 358 V C 1.689 177.807 176.094 0.041 0.000 1.080 358 V CA 2.625 64.940 62.300 0.025 0.000 1.101 358 V CB -0.532 31.305 31.823 0.023 0.000 0.698 358 V HN 0.734 nan 8.190 nan 0.000 0.477 359 N N 1.223 119.975 118.700 0.086 0.000 2.878 359 N HA 0.095 4.836 4.740 0.002 0.000 0.282 359 N C -0.257 175.395 175.510 0.236 0.000 1.284 359 N CA 0.188 53.333 53.050 0.158 0.000 1.053 359 N CB -0.716 37.846 38.487 0.124 0.000 1.382 359 N HN 0.574 nan 8.380 nan 0.000 0.529 360 T N 0.431 115.074 114.554 0.147 0.000 2.771 360 T HA 0.348 4.699 4.350 0.002 0.000 0.281 360 T C -0.958 173.802 174.700 0.101 0.000 0.982 360 T CA -0.235 61.968 62.100 0.171 0.000 0.978 360 T CB 0.503 69.413 68.868 0.071 0.000 0.930 360 T HN 0.188 nan 8.240 nan 0.000 0.447 361 W N 3.219 124.614 121.300 0.159 0.000 2.739 361 W HA 0.635 5.297 4.660 0.002 0.000 0.331 361 W C -1.003 175.536 176.519 0.033 0.000 1.049 361 W CA -0.825 56.621 57.345 0.169 0.000 1.234 361 W CB 1.178 30.882 29.460 0.407 0.000 1.404 361 W HN 0.353 nan 8.180 nan 0.000 0.477 362 L N 3.156 124.430 121.223 0.085 0.000 2.334 362 L HA 0.870 5.212 4.340 0.002 0.000 0.276 362 L C 0.704 177.375 176.870 -0.331 0.000 1.014 362 L CA -0.994 53.744 54.840 -0.170 0.000 0.815 362 L CB 1.290 43.250 42.059 -0.165 0.000 1.268 362 L HN 0.552 nan 8.230 nan 0.000 0.428 363 G N 1.818 110.206 108.800 -0.687 0.000 2.434 363 G HA2 0.824 4.786 3.960 0.002 0.000 0.330 363 G HA3 0.824 4.786 3.960 0.002 0.000 0.330 363 G C -0.939 173.597 174.900 -0.607 0.000 1.155 363 G CA -0.501 44.196 45.100 -0.672 0.000 0.917 363 G HN 0.803 nan 8.290 nan 0.000 0.493 364 R N -1.212 118.748 120.500 -0.901 0.000 2.728 364 R HA 0.517 4.858 4.340 0.002 0.000 0.274 364 R C -0.487 175.327 176.300 -0.810 0.000 1.032 364 R CA -0.784 54.925 56.100 -0.651 0.000 0.866 364 R CB 0.270 30.366 30.300 -0.339 0.000 1.263 364 R HN 0.687 nan 8.270 nan 0.000 0.475 365 T N -0.674 113.677 114.554 -0.338 0.000 2.898 365 T HA 0.258 4.609 4.350 0.002 0.000 0.301 365 T C 1.424 176.046 174.700 -0.130 0.000 1.049 365 T CA -0.618 61.407 62.100 -0.126 0.000 1.095 365 T CB 0.575 69.474 68.868 0.052 0.000 0.976 365 T HN 0.548 nan 8.240 nan 0.000 0.539 366 I N 0.903 121.437 120.570 -0.060 0.000 2.233 366 I HA -0.037 4.135 4.170 0.002 0.000 0.243 366 I C 1.998 178.100 176.117 -0.026 0.000 1.093 366 I CA 0.593 61.864 61.300 -0.049 0.000 1.380 366 I CB -0.310 37.678 38.000 -0.020 0.000 1.067 366 I HN 0.706 nan 8.210 nan 0.000 0.413 367 S N 1.312 117.015 115.700 0.004 0.000 2.562 367 S HA 0.086 4.557 4.470 0.002 0.000 0.281 367 S C 1.117 175.727 174.600 0.017 0.000 1.333 367 S CA -0.440 57.770 58.200 0.017 0.000 1.052 367 S CB 0.598 63.827 63.200 0.049 0.000 0.884 367 S HN 0.336 nan 8.310 nan 0.000 0.506 368 I N 2.061 122.639 120.570 0.013 0.000 3.419 368 I HA 0.327 4.498 4.170 0.002 0.000 0.286 368 I C 1.468 177.604 176.117 0.031 0.000 1.268 368 I CA 0.651 61.959 61.300 0.013 0.000 1.414 368 I CB -0.216 37.786 38.000 0.004 0.000 1.074 368 I HN 0.552 nan 8.210 nan 0.000 0.457 369 A N 0.843 123.689 122.820 0.044 0.000 2.108 369 A HA 0.376 4.697 4.320 0.002 0.000 0.206 369 A C 1.185 178.816 177.584 0.078 0.000 1.212 369 A CA 0.671 52.740 52.037 0.054 0.000 0.843 369 A CB -0.076 18.953 19.000 0.049 0.000 0.902 369 A HN 0.561 nan 8.150 nan 0.000 0.477 370 S N -1.292 114.473 115.700 0.108 0.000 2.685 370 S HA 0.572 5.044 4.470 0.002 0.000 0.282 370 S C -0.711 174.004 174.600 0.192 0.000 1.159 370 S CA -0.835 57.458 58.200 0.155 0.000 0.833 370 S CB 0.889 64.224 63.200 0.224 0.000 1.151 370 S HN 0.226 nan 8.310 nan 0.000 0.485 371 R N 1.831 122.471 120.500 0.232 0.000 3.710 371 R HA 0.341 4.683 4.340 0.002 0.000 0.201 371 R C -0.173 176.361 176.300 0.390 0.000 1.641 371 R CA -0.026 56.234 56.100 0.266 0.000 1.390 371 R CB -0.216 30.219 30.300 0.226 0.000 1.341 371 R HN 0.689 nan 8.270 nan 0.000 0.728 372 S N -0.098 115.778 115.700 0.293 0.000 2.557 372 S HA 0.740 5.212 4.470 0.002 0.000 0.291 372 S C 0.214 174.886 174.600 0.120 0.000 1.116 372 S CA -0.203 58.117 58.200 0.200 0.000 0.992 372 S CB 2.124 65.370 63.200 0.078 0.000 1.028 372 S HN 0.681 nan 8.310 nan 0.000 0.484 373 G N 1.345 110.211 108.800 0.110 0.000 2.846 373 G HA2 0.038 3.999 3.960 0.002 0.000 0.660 373 G HA3 0.038 3.999 3.960 0.002 0.000 0.660 373 G C -1.193 173.840 174.900 0.222 0.000 1.464 373 G CA -0.239 44.932 45.100 0.118 0.000 0.891 373 G HN 1.737 nan 8.290 nan 0.000 0.552 374 Y N 0.498 120.845 120.300 0.077 0.000 2.424 374 Y HA 0.530 5.082 4.550 0.002 0.000 0.323 374 Y C -0.344 175.598 175.900 0.071 0.000 1.174 374 Y CA -0.106 58.040 58.100 0.078 0.000 1.060 374 Y CB 1.500 40.035 38.460 0.125 0.000 1.314 374 Y HN 1.077 nan 8.280 nan 0.000 0.439 375 E N 5.137 125.157 120.200 -0.300 0.000 2.408 375 E HA 0.601 4.953 4.350 0.002 0.000 0.275 375 E C -1.691 174.806 176.600 -0.172 0.000 0.935 375 E CA -1.298 55.056 56.400 -0.076 0.000 0.775 375 E CB 2.369 32.038 29.700 -0.051 0.000 1.277 375 E HN 0.358 nan 8.360 nan 0.000 0.455 376 M N 2.450 122.067 119.600 0.029 0.000 2.268 376 M HA 0.449 4.931 4.480 0.002 0.000 0.344 376 M C -0.972 175.508 176.300 0.300 0.000 1.106 376 M CA -0.666 54.691 55.300 0.095 0.000 1.010 376 M CB 0.908 33.553 32.600 0.074 0.000 1.649 376 M HN 0.597 nan 8.290 nan 0.000 0.443 377 L N 2.590 123.914 121.223 0.169 0.000 2.362 377 L HA 0.516 4.858 4.340 0.002 0.000 0.275 377 L C 0.119 176.808 176.870 -0.302 0.000 0.998 377 L CA -0.719 54.103 54.840 -0.030 0.000 0.820 377 L CB 2.259 44.260 42.059 -0.097 0.000 1.270 377 L HN 0.625 nan 8.230 nan 0.000 0.415 378 K N 3.001 122.890 120.400 -0.853 0.000 2.285 378 K HA 0.450 4.772 4.320 0.002 0.000 0.286 378 K C -1.228 175.049 176.600 -0.538 0.000 1.072 378 K CA -0.321 55.214 56.287 -1.253 0.000 0.913 378 K CB 0.864 32.391 32.500 -1.621 0.000 1.067 378 K HN 0.405 nan 8.250 nan 0.000 0.479 379 V N 7.525 127.224 119.914 -0.357 0.000 2.380 379 V HA 0.225 4.347 4.120 0.002 0.000 0.268 379 V C -2.366 173.648 176.094 -0.133 0.000 1.008 379 V CA -2.025 60.158 62.300 -0.196 0.000 0.823 379 V CB 0.999 32.737 31.823 -0.141 0.000 1.053 379 V HN 0.819 nan 8.190 nan 0.000 0.446 380 P HA 0.076 nan 4.420 nan 0.000 0.261 380 P C 0.517 177.795 177.300 -0.035 0.000 1.183 380 P CA 0.614 63.675 63.100 -0.066 0.000 0.761 380 P CB 0.142 31.808 31.700 -0.057 0.000 0.785 381 N N 1.364 120.060 118.700 -0.007 0.000 2.725 381 N HA -0.258 4.484 4.740 0.002 0.000 0.249 381 N C 1.059 176.570 175.510 0.001 0.000 1.103 381 N CA 1.027 54.081 53.050 0.007 0.000 0.707 381 N CB -1.471 37.018 38.487 0.004 0.000 1.043 381 N HN 0.524 nan 8.380 nan 0.000 0.553 382 A N 0.312 123.129 122.820 -0.006 0.000 1.948 382 A HA -0.169 4.153 4.320 0.002 0.000 0.220 382 A C 2.278 179.867 177.584 0.008 0.000 1.177 382 A CA 1.737 53.766 52.037 -0.013 0.000 0.636 382 A CB -0.274 18.712 19.000 -0.023 0.000 0.815 382 A HN 0.324 nan 8.150 nan 0.000 0.449 383 L N 0.262 121.502 121.223 0.028 0.000 2.042 383 L HA -0.128 4.213 4.340 0.002 0.000 0.210 383 L C 2.426 179.317 176.870 0.035 0.000 1.076 383 L CA 2.990 57.853 54.840 0.039 0.000 0.749 383 L CB -0.631 41.459 42.059 0.052 0.000 0.893 383 L HN 0.563 nan 8.230 nan 0.000 0.432 384 T N -4.855 109.715 114.554 0.028 0.000 3.010 384 T HA 0.140 4.491 4.350 0.002 0.000 0.257 384 T C 0.397 175.106 174.700 0.015 0.000 1.020 384 T CA -0.047 62.068 62.100 0.024 0.000 0.938 384 T CB -0.192 68.691 68.868 0.024 0.000 1.049 384 T HN 0.262 nan 8.240 nan 0.000 0.522 385 D N 2.721 123.125 120.400 0.006 0.000 2.414 385 D HA 0.211 4.853 4.640 0.002 0.000 0.232 385 D C 0.233 176.527 176.300 -0.010 0.000 1.070 385 D CA -0.657 53.341 54.000 -0.003 0.000 0.839 385 D CB 1.342 42.136 40.800 -0.009 0.000 1.079 385 D HN 0.206 nan 8.370 nan 0.000 0.521 386 D N 2.679 123.075 120.400 -0.007 0.000 2.352 386 D HA -0.061 4.580 4.640 0.002 0.000 0.232 386 D C 0.454 176.737 176.300 -0.028 0.000 1.055 386 D CA 0.480 54.472 54.000 -0.013 0.000 0.891 386 D CB 0.123 40.923 40.800 -0.000 0.000 0.897 386 D HN 0.351 nan 8.370 nan 0.000 0.529 387 K N -0.062 120.321 120.400 -0.029 0.000 2.438 387 K HA 0.099 4.420 4.320 0.002 0.000 0.206 387 K C 0.047 176.620 176.600 -0.044 0.000 1.081 387 K CA -0.161 56.104 56.287 -0.036 0.000 1.053 387 K CB 0.949 33.433 32.500 -0.026 0.000 0.908 387 K HN 0.106 nan 8.250 nan 0.000 0.556 388 S N 1.767 117.441 115.700 -0.045 0.000 2.546 388 S HA 0.131 4.602 4.470 0.002 0.000 0.290 388 S C 0.047 174.607 174.600 -0.067 0.000 1.290 388 S CA -0.151 58.018 58.200 -0.051 0.000 1.069 388 S CB 0.849 64.021 63.200 -0.047 0.000 0.846 388 S HN -0.022 nan 8.310 nan 0.000 0.495 389 K N 2.020 122.379 120.400 -0.069 0.000 2.352 389 K HA 0.590 4.911 4.320 0.002 0.000 0.240 389 K C -3.015 173.530 176.600 -0.093 0.000 1.017 389 K CA -2.405 53.835 56.287 -0.078 0.000 0.851 389 K CB 0.997 33.458 32.500 -0.065 0.000 1.261 389 K HN 0.308 nan 8.250 nan 0.000 0.451 390 P HA 0.110 nan 4.420 nan 0.000 0.271 390 P C 0.315 177.549 177.300 -0.110 0.000 1.216 390 P CA 0.078 63.102 63.100 -0.127 0.000 0.776 390 P CB 0.528 32.162 31.700 -0.110 0.000 0.881 391 T N -1.586 112.881 114.554 -0.144 0.000 3.003 391 T HA 0.221 4.573 4.350 0.002 0.000 0.261 391 T C 0.331 174.982 174.700 -0.081 0.000 1.003 391 T CA 0.039 62.080 62.100 -0.099 0.000 0.917 391 T CB 0.259 69.072 68.868 -0.091 0.000 1.084 391 T HN 0.469 nan 8.240 nan 0.000 0.522 395 Q N -0.264 119.804 119.800 0.447 0.000 2.280 395 Q HA 0.523 4.865 4.340 0.002 0.000 0.259 395 Q C -1.082 175.100 176.000 0.304 0.000 0.964 395 Q CA -0.511 55.534 55.803 0.404 0.000 0.844 395 Q CB 1.890 30.945 28.738 0.527 0.000 1.334 395 Q HN 0.574 nan 8.270 nan 0.000 0.423 396 T N 4.899 119.608 114.554 0.259 0.000 2.869 396 T HA 0.254 4.605 4.350 0.002 0.000 0.295 396 T C 0.904 175.784 174.700 0.301 0.000 0.987 396 T CA -0.264 61.971 62.100 0.224 0.000 1.109 396 T CB 0.474 69.443 68.868 0.168 0.000 0.932 396 T HN 0.485 nan 8.240 nan 0.000 0.518 397 I N 2.238 123.007 120.570 0.332 0.000 3.300 397 I HA 0.206 4.377 4.170 0.002 0.000 0.279 397 I C 0.421 176.764 176.117 0.376 0.000 1.172 397 I CA 0.632 62.192 61.300 0.434 0.000 1.431 397 I CB -0.027 38.276 38.000 0.505 0.000 1.240 397 I HN 0.290 nan 8.210 nan 0.000 0.453 398 V N 3.031 123.124 119.914 0.299 0.000 2.623 398 V HA 0.384 4.505 4.120 0.002 0.000 0.304 398 V C 0.068 176.240 176.094 0.129 0.000 1.054 398 V CA -0.738 61.687 62.300 0.209 0.000 0.882 398 V CB 2.698 34.664 31.823 0.238 0.000 1.002 398 V HN 0.036 nan 8.190 nan 0.000 0.424 399 L N 2.708 123.962 121.223 0.052 0.000 2.482 399 L HA 0.215 4.557 4.340 0.002 0.000 0.273 399 L C 1.776 178.637 176.870 -0.015 0.000 1.228 399 L CA 0.247 55.094 54.840 0.012 0.000 0.827 399 L CB 0.171 42.213 42.059 -0.029 0.000 1.099 399 L HN 0.773 nan 8.230 nan 0.000 0.494 400 N N -0.175 118.507 118.700 -0.030 0.000 2.520 400 N HA -0.124 4.618 4.740 0.002 0.000 0.185 400 N C 0.981 176.402 175.510 -0.148 0.000 1.068 400 N CA 1.085 54.098 53.050 -0.061 0.000 0.911 400 N CB 0.264 38.726 38.487 -0.043 0.000 0.961 400 N HN 0.816 nan 8.380 nan 0.000 0.446 401 T N -3.009 111.447 114.554 -0.163 0.000 3.188 401 T HA 0.189 4.541 4.350 0.002 0.000 0.250 401 T C -0.215 174.271 174.700 -0.358 0.000 1.077 401 T CA -0.198 61.752 62.100 -0.250 0.000 0.967 401 T CB 0.261 69.030 68.868 -0.165 0.000 1.006 401 T HN -0.046 nan 8.240 nan 0.000 0.552 402 D N 0.361 120.573 120.400 -0.314 0.000 2.575 402 D HA 0.297 4.939 4.640 0.002 0.000 0.236 402 D C -0.894 175.259 176.300 -0.245 0.000 1.075 402 D CA -0.654 53.165 54.000 -0.301 0.000 0.860 402 D CB 1.476 42.219 40.800 -0.096 0.000 1.475 402 D HN 0.362 nan 8.370 nan 0.000 0.474 403 W N 1.441 122.774 121.300 0.055 0.000 2.238 403 W HA 0.217 4.878 4.660 0.002 0.000 0.321 403 W C 1.378 177.954 176.519 0.096 0.000 1.293 403 W CA -0.321 57.063 57.345 0.065 0.000 1.204 403 W CB 0.763 30.249 29.460 0.043 0.000 1.167 403 W HN 0.286 nan 8.180 nan 0.000 0.553 404 S N 1.889 117.829 115.700 0.400 0.000 3.831 404 S HA 0.981 5.452 4.470 0.002 0.000 0.222 404 S C 0.265 175.031 174.600 0.276 0.000 1.036 404 S CA -0.124 58.260 58.200 0.306 0.000 1.519 404 S CB 1.297 64.701 63.200 0.341 0.000 1.039 404 S HN 0.919 nan 8.310 nan 0.000 0.690 405 G N -0.676 108.293 108.800 0.282 0.000 2.491 405 G HA2 0.298 4.259 3.960 0.002 0.000 0.183 405 G HA3 0.298 4.259 3.960 0.002 0.000 0.183 405 G C -1.678 173.460 174.900 0.396 0.000 1.221 405 G CA -0.759 44.509 45.100 0.281 0.000 0.996 405 G HN 0.537 nan 8.290 nan 0.000 0.474 406 Y N 1.553 121.952 120.300 0.165 0.000 2.511 406 Y HA 0.518 5.070 4.550 0.002 0.000 0.347 406 Y C 1.274 177.247 175.900 0.122 0.000 1.257 406 Y CA -0.252 57.954 58.100 0.177 0.000 1.469 406 Y CB 1.015 39.610 38.460 0.226 0.000 1.353 406 Y HN 0.859 nan 8.280 nan 0.000 0.617 407 S N -0.311 115.471 115.700 0.137 0.000 2.556 407 S HA 0.926 5.398 4.470 0.002 0.000 0.271 407 S C -0.543 173.867 174.600 -0.317 0.000 1.135 407 S CA -0.394 57.675 58.200 -0.218 0.000 0.858 407 S CB 2.116 65.280 63.200 -0.059 0.000 1.114 407 S HN 1.036 nan 8.310 nan 0.000 0.468 408 G N 0.483 108.670 108.800 -1.022 0.000 2.623 408 G HA2 0.665 4.626 3.960 0.002 0.000 0.290 408 G HA3 0.665 4.626 3.960 0.002 0.000 0.290 408 G C -1.022 173.544 174.900 -0.555 0.000 1.437 408 G CA -0.375 44.437 45.100 -0.479 0.000 0.798 408 G HN 1.379 nan 8.290 nan 0.000 0.488 409 S N -0.973 114.615 115.700 -0.186 0.000 2.608 409 S HA 0.912 5.384 4.470 0.002 0.000 0.291 409 S C -0.669 174.089 174.600 0.264 0.000 1.146 409 S CA -0.646 57.487 58.200 -0.112 0.000 1.043 409 S CB 1.454 64.563 63.200 -0.151 0.000 1.037 409 S HN 1.783 nan 8.310 nan 0.000 0.520 410 F N -1.398 118.609 119.950 0.095 0.000 2.719 410 F HA 0.766 5.294 4.527 0.002 0.000 0.309 410 F C -0.914 174.937 175.800 0.085 0.000 1.138 410 F CA -1.194 56.870 58.000 0.107 0.000 0.943 410 F CB 0.813 39.882 39.000 0.115 0.000 1.304 410 F HN 0.625 nan 8.300 nan 0.000 0.445 411 M N -0.774 118.868 119.600 0.071 0.000 2.612 411 M HA 0.226 4.707 4.480 0.002 0.000 0.419 411 M C -0.692 175.653 176.300 0.074 0.000 1.906 411 M CA -0.339 54.898 55.300 -0.105 0.000 1.097 411 M CB 0.707 33.229 32.600 -0.130 0.000 3.018 411 M HN 0.775 nan 8.290 nan 0.000 0.728 412 W N 1.070 122.430 121.300 0.101 0.000 4.733 412 W HA -0.208 4.453 4.660 0.002 0.000 0.328 412 W C 0.208 176.784 176.519 0.094 0.000 1.178 412 W CA 0.635 58.036 57.345 0.094 0.000 0.813 412 W CB -2.262 27.222 29.460 0.040 0.000 2.233 412 W HN 0.649 nan 8.180 nan 0.000 1.563 413 A N 0.453 123.407 122.820 0.224 0.000 2.296 413 A HA 0.411 4.732 4.320 0.002 0.000 0.264 413 A C 0.850 178.510 177.584 0.125 0.000 1.097 413 A CA -0.013 52.126 52.037 0.170 0.000 0.811 413 A CB 0.570 19.656 19.000 0.144 0.000 1.072 413 A HN 0.066 nan 8.150 nan 0.000 0.495 414 E N -0.622 119.633 120.200 0.092 0.000 2.351 414 E HA 0.531 4.883 4.350 0.002 0.000 0.255 414 E C 0.606 177.226 176.600 0.034 0.000 1.188 414 E CA 0.897 57.334 56.400 0.061 0.000 0.940 414 E CB 0.837 30.566 29.700 0.049 0.000 1.094 414 E HN 1.533 nan 8.360 nan 0.000 0.474 415 G N 0.726 109.534 108.800 0.012 0.000 2.566 415 G HA2 -0.189 3.773 3.960 0.002 0.000 0.599 415 G HA3 -0.189 3.773 3.960 0.002 0.000 0.599 415 G C -0.068 174.807 174.900 -0.041 0.000 1.292 415 G CA -0.173 44.920 45.100 -0.012 0.000 0.922 415 G HN 0.436 nan 8.290 nan 0.000 0.514 416 E N -0.995 119.168 120.200 -0.062 0.000 2.481 416 E HA 0.374 4.726 4.350 0.002 0.000 0.198 416 E C 0.905 177.413 176.600 -0.155 0.000 1.027 416 E CA 0.768 57.111 56.400 -0.093 0.000 0.900 416 E CB 0.207 29.867 29.700 -0.067 0.000 0.993 416 E HN 1.020 nan 8.360 nan 0.000 0.482 417 c N -1.540 116.967 118.600 -0.154 0.000 3.171 417 c HA 0.598 5.169 4.570 0.002 0.000 0.308 417 c C -0.924 173.076 174.090 -0.149 0.000 1.334 417 c CA -1.472 54.736 56.329 -0.202 0.000 1.473 417 c CB 0.188 42.627 42.510 -0.117 0.000 1.866 417 c HN -0.018 nan 8.230 nan 0.000 0.465 418 Y N 0.776 121.046 120.300 -0.050 0.000 2.327 418 Y HA 0.542 5.094 4.550 0.002 0.000 0.336 418 Y C 0.980 176.807 175.900 -0.122 0.000 1.035 418 Y CA -0.321 57.739 58.100 -0.067 0.000 1.165 418 Y CB 0.550 38.990 38.460 -0.032 0.000 1.181 418 Y HN 0.715 nan 8.280 nan 0.000 0.494 419 R N 2.799 123.313 120.500 0.023 0.000 2.210 419 R HA 0.569 4.911 4.340 0.002 0.000 0.338 419 R C -0.264 175.881 176.300 -0.258 0.000 1.062 419 R CA -0.498 55.521 56.100 -0.136 0.000 0.902 419 R CB 0.224 30.463 30.300 -0.102 0.000 1.050 419 R HN 0.860 nan 8.270 nan 0.000 0.461 420 A N 4.161 126.728 122.820 -0.421 0.000 2.540 420 A HA 0.195 4.516 4.320 0.002 0.000 0.239 420 A C -0.337 176.988 177.584 -0.431 0.000 1.061 420 A CA -0.128 51.500 52.037 -0.681 0.000 0.758 420 A CB 0.060 18.290 19.000 -1.284 0.000 0.991 420 A HN 0.869 nan 8.150 nan 0.000 0.502 421 c N 1.010 119.336 118.600 -0.457 0.000 2.971 421 c HA 0.922 5.494 4.570 0.002 0.000 0.310 421 c C -0.542 173.248 174.090 -0.501 0.000 1.285 421 c CA -0.546 55.381 56.329 -0.670 0.000 1.593 421 c CB 1.083 42.631 42.510 -1.603 0.000 2.076 421 c HN 0.988 nan 8.230 nan 0.000 0.472 422 F N -0.197 119.427 119.950 -0.543 0.000 2.686 422 F HA 0.814 5.342 4.527 0.002 0.000 0.311 422 F C -1.204 174.549 175.800 -0.079 0.000 1.128 422 F CA -1.213 56.471 58.000 -0.527 0.000 0.946 422 F CB 0.862 39.157 39.000 -1.174 0.000 1.336 422 F HN 0.716 nan 8.300 nan 0.000 0.457 423 Y N -0.258 120.067 120.300 0.042 0.000 2.562 423 Y HA 0.895 5.446 4.550 0.002 0.000 0.343 423 Y C -1.835 174.077 175.900 0.021 0.000 1.025 423 Y CA -1.961 56.103 58.100 -0.059 0.000 1.082 423 Y CB 1.587 39.990 38.460 -0.095 0.000 1.264 423 Y HN 0.577 nan 8.280 nan 0.000 0.478 424 V N 1.796 121.732 119.914 0.037 0.000 2.531 424 V HA 0.275 4.397 4.120 0.002 0.000 0.301 424 V C -0.551 175.635 176.094 0.153 0.000 1.034 424 V CA -1.036 61.239 62.300 -0.042 0.000 0.865 424 V CB 1.516 33.213 31.823 -0.209 0.000 0.995 424 V HN 0.893 nan 8.190 nan 0.000 0.424 425 E N 4.630 124.970 120.200 0.232 0.000 2.223 425 E HA 0.349 4.700 4.350 0.002 0.000 0.282 425 E C -1.133 175.559 176.600 0.154 0.000 1.046 425 E CA -0.465 56.055 56.400 0.200 0.000 0.857 425 E CB 0.790 30.633 29.700 0.237 0.000 1.055 425 E HN 0.624 nan 8.360 nan 0.000 0.409 426 L N 7.096 128.400 121.223 0.135 0.000 2.287 426 L HA 0.367 4.709 4.340 0.002 0.000 0.280 426 L C -0.030 176.931 176.870 0.151 0.000 1.055 426 L CA -0.524 54.414 54.840 0.164 0.000 0.863 426 L CB 0.364 42.520 42.059 0.161 0.000 1.245 426 L HN 0.518 nan 8.230 nan 0.000 0.432 427 I N 3.982 124.637 120.570 0.141 0.000 2.496 427 I HA 0.244 4.415 4.170 0.002 0.000 0.285 427 I C 0.255 176.397 176.117 0.041 0.000 1.080 427 I CA -0.157 61.181 61.300 0.063 0.000 1.404 427 I CB 0.424 38.417 38.000 -0.012 0.000 1.403 427 I HN 0.509 nan 8.210 nan 0.000 0.539 428 R N 4.100 124.632 120.500 0.053 0.000 2.807 428 R HA 0.771 5.113 4.340 0.002 0.000 0.276 428 R C 0.138 176.401 176.300 -0.060 0.000 0.979 428 R CA -0.460 55.663 56.100 0.039 0.000 0.928 428 R CB 1.521 31.951 30.300 0.216 0.000 1.191 428 R HN 0.894 nan 8.270 nan 0.000 0.471 429 G N 1.632 110.204 108.800 -0.380 0.000 2.508 429 G HA2 -0.246 3.716 3.960 0.002 0.000 0.220 429 G HA3 -0.246 3.716 3.960 0.002 0.000 0.220 429 G C -0.803 173.804 174.900 -0.487 0.000 1.287 429 G CA -0.666 44.027 45.100 -0.678 0.000 0.916 429 G HN 0.509 nan 8.290 nan 0.000 0.574 430 R N 1.430 121.678 120.500 -0.420 0.000 2.641 430 R HA 0.343 4.685 4.340 0.002 0.000 0.269 430 R C -1.215 174.915 176.300 -0.282 0.000 1.074 430 R CA -0.655 55.239 56.100 -0.342 0.000 1.133 430 R CB 0.840 30.966 30.300 -0.290 0.000 1.029 430 R HN 0.436 nan 8.270 nan 0.000 0.488 431 P HA 0.013 nan 4.420 nan 0.000 0.251 431 P C 0.167 177.271 177.300 -0.327 0.000 1.223 431 P CA 0.612 63.549 63.100 -0.271 0.000 0.796 431 P CB 0.455 32.038 31.700 -0.194 0.000 1.068 432 K N 0.723 120.845 120.400 -0.463 0.000 2.155 432 K HA -0.005 4.317 4.320 0.002 0.000 0.203 432 K C 0.624 176.975 176.600 -0.415 0.000 1.052 432 K CA 0.907 56.858 56.287 -0.559 0.000 0.948 432 K CB 0.029 31.774 32.500 -1.259 0.000 0.728 432 K HN 0.400 nan 8.250 nan 0.000 0.448 433 E N 1.923 121.860 120.200 -0.439 0.000 2.546 433 E HA 0.012 4.364 4.350 0.002 0.000 0.227 433 E C -0.552 175.801 176.600 -0.412 0.000 1.009 433 E CA -0.211 55.987 56.400 -0.337 0.000 0.813 433 E CB 0.688 30.195 29.700 -0.321 0.000 1.269 433 E HN 0.141 nan 8.360 nan 0.000 0.432 434 D N 1.509 121.693 120.400 -0.360 0.000 2.319 434 D HA -0.052 4.589 4.640 0.002 0.000 0.230 434 D C 0.823 176.817 176.300 -0.509 0.000 1.094 434 D CA 0.052 53.784 54.000 -0.446 0.000 0.856 434 D CB 0.237 40.809 40.800 -0.380 0.000 0.915 434 D HN 0.128 nan 8.370 nan 0.000 0.517 435 K N 0.042 120.198 120.400 -0.407 0.000 2.296 435 K HA 0.040 4.361 4.320 0.002 0.000 0.200 435 K C 0.990 177.331 176.600 -0.432 0.000 1.048 435 K CA 0.562 56.637 56.287 -0.353 0.000 0.966 435 K CB 0.374 32.755 32.500 -0.198 0.000 0.754 435 K HN 0.244 nan 8.250 nan 0.000 0.466 436 V N -3.033 116.541 119.914 -0.566 0.000 2.966 436 V HA 0.259 4.380 4.120 0.002 0.000 0.317 436 V C -0.051 175.609 176.094 -0.724 0.000 1.070 436 V CA -0.923 60.989 62.300 -0.645 0.000 1.008 436 V CB 1.026 32.154 31.823 -1.158 0.000 1.070 436 V HN 0.197 nan 8.190 nan 0.000 0.457 437 W N 0.908 121.994 121.300 -0.357 0.000 3.220 437 W HA 0.378 5.039 4.660 0.002 0.000 0.328 437 W C 0.645 177.097 176.519 -0.112 0.000 1.205 437 W CA -0.599 56.635 57.345 -0.184 0.000 1.773 437 W CB 0.300 29.733 29.460 -0.044 0.000 1.086 437 W HN 0.789 nan 8.180 nan 0.000 0.622 438 W N -0.407 120.920 121.300 0.045 0.000 2.594 438 W HA 0.784 5.445 4.660 0.003 0.000 0.365 438 W C -0.760 175.694 176.519 -0.107 0.000 1.196 438 W CA -1.024 56.307 57.345 -0.023 0.000 1.258 438 W CB 0.245 29.681 29.460 -0.039 0.000 1.405 438 W HN -0.530 nan 8.180 nan 0.000 0.640 439 T N 1.487 116.254 114.554 0.356 0.000 2.879 439 T HA 0.418 4.770 4.350 0.002 0.000 0.290 439 T C -0.839 174.023 174.700 0.270 0.000 0.993 439 T CA -0.191 62.039 62.100 0.216 0.000 0.975 439 T CB 2.008 70.889 68.868 0.021 0.000 0.981 439 T HN 0.524 nan 8.240 nan 0.000 0.439 440 S N 2.215 118.078 115.700 0.273 0.000 2.973 440 S HA 0.792 5.263 4.470 0.002 0.000 0.317 440 S C -1.780 172.857 174.600 0.063 0.000 1.196 440 S CA -0.743 57.500 58.200 0.071 0.000 0.894 440 S CB 1.232 64.353 63.200 -0.133 0.000 1.292 440 S HN 0.930 nan 8.310 nan 0.000 0.614 441 N N -0.365 118.346 118.700 0.018 0.000 3.116 441 N HA 0.424 5.166 4.740 0.002 0.000 0.244 441 N C -1.428 174.109 175.510 0.045 0.000 1.485 441 N CA -0.372 52.708 53.050 0.049 0.000 0.884 441 N CB 1.193 39.706 38.487 0.044 0.000 1.415 441 N HN 0.715 nan 8.380 nan 0.000 0.524 442 S N -0.487 115.260 115.700 0.078 0.000 2.745 442 S HA 0.800 5.271 4.470 0.002 0.000 0.306 442 S C -0.586 174.056 174.600 0.070 0.000 1.137 442 S CA -0.762 57.490 58.200 0.086 0.000 0.900 442 S CB 1.292 64.558 63.200 0.109 0.000 1.176 442 S HN 0.548 nan 8.310 nan 0.000 0.520 443 I N 0.645 121.243 120.570 0.048 0.000 2.608 443 I HA 0.679 4.850 4.170 0.002 0.000 0.295 443 I C -1.153 174.950 176.117 -0.023 0.000 1.049 443 I CA -1.082 60.173 61.300 -0.074 0.000 1.063 443 I CB 2.123 39.854 38.000 -0.448 0.000 1.248 443 I HN 0.535 nan 8.210 nan 0.000 0.424 444 V N 4.654 124.548 119.914 -0.032 0.000 2.789 444 V HA 0.770 4.892 4.120 0.002 0.000 0.311 444 V C -0.964 175.062 176.094 -0.113 0.000 1.073 444 V CA -0.021 62.247 62.300 -0.053 0.000 0.921 444 V CB 2.212 34.021 31.823 -0.023 0.000 1.009 444 V HN 0.798 nan 8.190 nan 0.000 0.426 445 S N 7.111 122.728 115.700 -0.139 0.000 2.541 445 S HA 0.830 5.302 4.470 0.002 0.000 0.271 445 S C -1.077 173.361 174.600 -0.270 0.000 1.133 445 S CA -0.732 57.374 58.200 -0.157 0.000 0.876 445 S CB 1.722 65.051 63.200 0.214 0.000 1.105 445 S HN 0.771 nan 8.310 nan 0.000 0.470 446 M N 2.396 121.613 119.600 -0.639 0.000 2.658 446 M HA 0.615 5.096 4.480 0.002 0.000 0.295 446 M C -1.194 174.783 176.300 -0.539 0.000 1.248 446 M CA -0.697 54.262 55.300 -0.568 0.000 0.843 446 M CB 2.046 34.298 32.600 -0.581 0.000 1.749 446 M HN 0.640 nan 8.290 nan 0.000 0.464 447 c N 0.192 118.469 118.600 -0.540 0.000 2.971 447 c HA 0.704 5.275 4.570 0.002 0.000 0.310 447 c C 0.348 174.216 174.090 -0.369 0.000 1.285 447 c CA -0.818 55.234 56.329 -0.462 0.000 1.593 447 c CB 2.200 44.386 42.510 -0.540 0.000 2.076 447 c HN 0.987 nan 8.230 nan 0.000 0.472 448 S N 1.000 116.444 115.700 -0.428 0.000 2.603 448 S HA 0.573 5.044 4.470 0.002 0.000 0.268 448 S C -0.310 174.086 174.600 -0.340 0.000 1.317 448 S CA -0.257 57.468 58.200 -0.791 0.000 1.012 448 S CB 1.183 63.690 63.200 -1.155 0.000 0.926 448 S HN 0.906 nan 8.310 nan 0.000 0.539 449 S N -0.072 115.399 115.700 -0.381 0.000 2.536 449 S HA 0.523 4.995 4.470 0.002 0.000 0.298 449 S C 0.970 175.374 174.600 -0.327 0.000 1.083 449 S CA -0.179 57.900 58.200 -0.201 0.000 0.995 449 S CB 1.294 64.441 63.200 -0.088 0.000 1.058 449 S HN 0.977 nan 8.310 nan 0.000 0.488 450 T N 0.266 114.677 114.554 -0.239 0.000 3.113 450 T HA 0.211 4.562 4.350 0.002 0.000 0.256 450 T C 0.400 174.945 174.700 -0.257 0.000 1.131 450 T CA 0.175 62.125 62.100 -0.249 0.000 1.074 450 T CB -0.151 68.628 68.868 -0.149 0.000 0.944 450 T HN 0.506 nan 8.240 nan 0.000 0.516 451 E N 0.920 121.004 120.200 -0.193 0.000 2.312 451 E HA 0.360 4.711 4.350 0.002 0.000 0.259 451 E C -0.990 175.484 176.600 -0.210 0.000 1.122 451 E CA -0.802 55.543 56.400 -0.092 0.000 0.922 451 E CB 0.534 30.234 29.700 -0.000 0.000 1.109 451 E HN 0.398 nan 8.360 nan 0.000 0.442 452 F N 1.241 121.203 119.950 0.020 0.000 2.318 452 F HA 0.249 4.777 4.527 0.002 0.000 0.356 452 F C 0.277 176.114 175.800 0.062 0.000 1.109 452 F CA -0.386 57.643 58.000 0.049 0.000 1.234 452 F CB 0.116 39.152 39.000 0.061 0.000 1.545 452 F HN -0.020 nan 8.300 nan 0.000 0.534 453 L N 1.731 123.049 121.223 0.157 0.000 2.417 453 L HA 0.417 4.758 4.340 0.002 0.000 0.268 453 L C 1.220 178.200 176.870 0.182 0.000 1.158 453 L CA -0.636 54.295 54.840 0.153 0.000 0.819 453 L CB 0.454 42.595 42.059 0.137 0.000 1.112 453 L HN 0.543 nan 8.230 nan 0.000 0.458 454 G N 1.439 110.329 108.800 0.150 0.000 2.554 454 G HA2 0.229 4.190 3.960 0.002 0.000 0.238 454 G HA3 0.229 4.190 3.960 0.002 0.000 0.238 454 G C -0.424 174.593 174.900 0.195 0.000 1.259 454 G CA -0.424 44.761 45.100 0.141 0.000 0.843 454 G HN 0.729 nan 8.290 nan 0.000 0.582 455 Q N -0.267 119.658 119.800 0.209 0.000 2.226 455 Q HA 0.599 4.941 4.340 0.002 0.000 0.256 455 Q C -1.252 174.926 176.000 0.297 0.000 0.962 455 Q CA -1.042 54.935 55.803 0.290 0.000 0.887 455 Q CB 2.205 31.119 28.738 0.292 0.000 1.282 455 Q HN 0.520 nan 8.270 nan 0.000 0.449 456 W N 1.830 123.200 121.300 0.116 0.000 3.017 456 W HA 0.368 5.029 4.660 0.002 0.000 0.341 456 W C -1.470 174.952 176.519 -0.163 0.000 1.180 456 W CA -1.013 56.262 57.345 -0.116 0.000 1.097 456 W CB 1.760 30.976 29.460 -0.406 0.000 1.468 456 W HN 0.895 nan 8.180 nan 0.000 0.584 457 D N 0.201 120.427 120.400 -0.290 0.000 2.252 457 D HA 0.311 4.953 4.640 0.002 0.000 0.245 457 D C -1.343 174.539 176.300 -0.697 0.000 1.009 457 D CA -0.424 53.416 54.000 -0.267 0.000 0.870 457 D CB 1.574 42.295 40.800 -0.131 0.000 1.251 457 D HN 0.354 nan 8.370 nan 0.000 0.460 458 W N 1.588 122.830 121.300 -0.098 0.000 2.433 458 W HA 0.292 4.954 4.660 0.003 0.000 0.288 458 W C -2.284 174.197 176.519 -0.062 0.000 0.986 458 W CA -1.559 55.713 57.345 -0.121 0.000 1.680 458 W CB 1.312 30.766 29.460 -0.010 0.000 1.615 458 W HN 0.162 nan 8.180 nan 0.000 0.416 459 P HA 0.025 nan 4.420 nan 0.000 0.274 459 P C 0.669 178.033 177.300 0.108 0.000 1.256 459 P CA 0.065 63.200 63.100 0.059 0.000 0.795 459 P CB 1.480 33.166 31.700 -0.024 0.000 1.038 460 D N 0.331 120.806 120.400 0.125 0.000 2.117 460 D HA -0.103 4.538 4.640 0.002 0.000 0.197 460 D C 1.413 177.790 176.300 0.129 0.000 0.987 460 D CA 2.388 56.474 54.000 0.143 0.000 0.829 460 D CB -0.615 40.285 40.800 0.168 0.000 0.961 460 D HN 0.647 nan 8.370 nan 0.000 0.460 461 G N -0.844 108.019 108.800 0.105 0.000 2.175 461 G HA2 -0.172 3.789 3.960 0.002 0.000 0.244 461 G HA3 -0.172 3.789 3.960 0.002 0.000 0.244 461 G C 0.386 175.361 174.900 0.125 0.000 0.982 461 G CA 0.442 45.595 45.100 0.089 0.000 0.641 461 G HN 0.768 nan 8.290 nan 0.000 0.527 462 A N 0.154 123.078 122.820 0.173 0.000 2.302 462 A HA 0.688 5.010 4.320 0.002 0.000 0.285 462 A C 0.402 178.100 177.584 0.191 0.000 1.105 462 A CA -0.114 52.069 52.037 0.243 0.000 0.816 462 A CB 0.529 19.745 19.000 0.359 0.000 1.067 462 A HN 0.298 nan 8.150 nan 0.000 0.489 463 K N 2.651 123.139 120.400 0.148 0.000 2.281 463 K HA 0.248 4.570 4.320 0.002 0.000 0.272 463 K C 0.413 177.085 176.600 0.120 0.000 1.048 463 K CA -0.693 55.558 56.287 -0.060 0.000 0.898 463 K CB 1.081 33.216 32.500 -0.608 0.000 1.128 463 K HN 0.585 nan 8.250 nan 0.000 0.460 464 I N 3.174 123.836 120.570 0.155 0.000 2.194 464 I HA -0.312 3.860 4.170 0.002 0.000 0.246 464 I C 2.271 178.525 176.117 0.228 0.000 1.093 464 I CA 1.677 63.107 61.300 0.217 0.000 1.355 464 I CB -0.586 37.438 38.000 0.040 0.000 1.046 464 I HN 0.691 nan 8.210 nan 0.000 0.413 465 E N 0.471 120.709 120.200 0.063 0.000 2.171 465 E HA -0.272 4.080 4.350 0.002 0.000 0.197 465 E C 2.098 178.805 176.600 0.179 0.000 0.997 465 E CA 1.503 57.937 56.400 0.055 0.000 0.810 465 E CB -1.077 28.593 29.700 -0.050 0.000 0.738 465 E HN 0.438 nan 8.360 nan 0.000 0.467 466 Y N -0.060 120.316 120.300 0.127 0.000 2.352 466 Y HA -0.028 4.523 4.550 0.002 0.000 0.292 466 Y C 1.885 177.766 175.900 -0.033 0.000 1.136 466 Y CA 0.177 58.280 58.100 0.005 0.000 1.227 466 Y CB -0.753 37.646 38.460 -0.101 0.000 0.991 466 Y HN -0.006 nan 8.280 nan 0.000 0.545 467 F N -0.685 119.435 119.950 0.283 0.000 2.797 467 F HA 0.113 4.642 4.527 0.002 0.000 0.302 467 F C 0.893 176.817 175.800 0.206 0.000 1.130 467 F CA -0.040 58.124 58.000 0.274 0.000 1.387 467 F CB -0.224 39.029 39.000 0.422 0.000 1.107 467 F HN -0.177 nan 8.300 nan 0.000 0.577 468 L N 0.000 121.395 121.223 0.287 0.000 2.949 468 L HA 0.000 4.341 4.340 0.002 0.000 0.249 468 L CA 0.000 54.954 54.840 0.190 0.000 0.813 468 L CB 0.000 42.135 42.059 0.126 0.000 0.961 468 L HN 0.000 nan 8.230 nan 0.000 0.502