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 2qwb_1_A DATA FIRST_RESID 12 DATA SEQUENCE WXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXYXX XXXXXXXXXX RDFNNLTKGL cTINSWHIYG KDNAVRIGED DATA SEQUENCE SDVLVTREPY VScDPDEcRF YALSQGTTIR GKHSNGTIHD RSQYRALISW DATA SEQUENCE PLSSPPTVNS RVEcIGWSST ScHDGKTRMS IcISGPNNNA SAVIWYNRRP DATA SEQUENCE VTEINTWARN ILRTQESEcV cHNGVcPVVF TDGSATGPAE TRIYYFKEGK DATA SEQUENCE ILKWEPLAGT AKHIEEcScY GERAEITcTc KDNWQGSNRP VIRIDPVAMT DATA SEQUENCE HTSQYIcSPV LTDNPRPNDP TVXGKcNDPY PGNNNNGVKG FSYLDGVNTW DATA SEQUENCE LGRTISIASR SGYEMLKVPN ALTDDKSKPT QXGQTIVLNT DWSGYSGSFM DATA SEQUENCE DAEGEcYRAc FYVELIRGRP KEDKVWWTSN SIVSMcSSTE FLGQWDWPDG DATA SEQUENCE 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 12 W HA 0.000 nan 4.660 nan 0.000 0.303 12 W C 0.000 176.571 176.519 0.087 0.000 1.175 12 W CA 0.000 57.395 57.345 0.084 0.000 1.226 12 W CB 0.000 29.482 29.460 0.036 0.000 1.126 83 D N 0.201 120.603 120.400 0.003 0.000 2.350 83 D HA 0.454 5.096 4.640 0.002 0.000 0.238 83 D C -0.663 175.675 176.300 0.063 0.000 0.989 83 D CA -0.494 53.484 54.000 -0.036 0.000 0.921 83 D CB 1.054 41.880 40.800 0.043 0.000 1.297 83 D HN -0.176 nan 8.370 nan 0.000 0.490 84 F N 1.286 121.320 119.950 0.140 0.000 2.563 84 F HA 0.084 4.613 4.527 0.003 0.000 0.363 84 F C 1.368 177.266 175.800 0.164 0.000 1.123 84 F CA -0.261 57.838 58.000 0.166 0.000 1.307 84 F CB -0.013 39.052 39.000 0.108 0.000 1.115 84 F HN 0.156 nan 8.300 nan 0.000 0.592 85 N N 2.571 121.546 118.700 0.459 0.000 2.518 85 N HA 0.120 4.862 4.740 0.002 0.000 0.266 85 N C -1.103 174.488 175.510 0.134 0.000 1.196 85 N CA -0.093 53.124 53.050 0.278 0.000 0.947 85 N CB 0.300 38.927 38.487 0.234 0.000 1.098 85 N HN 0.424 nan 8.380 nan 0.000 0.450 86 N N 2.604 121.356 118.700 0.086 0.000 2.284 86 N HA 0.288 5.029 4.740 0.002 0.000 0.300 86 N C -0.933 174.738 175.510 0.269 0.000 1.047 86 N CA -0.486 52.599 53.050 0.058 0.000 0.821 86 N CB 1.471 39.944 38.487 -0.023 0.000 1.337 86 N HN 0.449 nan 8.380 nan 0.000 0.482 87 L N 1.789 123.327 121.223 0.526 0.000 2.448 87 L HA 0.140 4.481 4.340 0.002 0.000 0.278 87 L C 1.633 178.688 176.870 0.308 0.000 1.201 87 L CA -0.040 55.047 54.840 0.411 0.000 1.036 87 L CB -0.665 41.560 42.059 0.277 0.000 1.325 87 L HN 0.672 nan 8.230 nan 0.000 0.441 88 T N -2.237 112.447 114.554 0.217 0.000 3.044 88 T HA 0.148 4.499 4.350 0.002 0.000 0.250 88 T C 0.777 175.425 174.700 -0.087 0.000 1.081 88 T CA -0.142 62.001 62.100 0.072 0.000 1.040 88 T CB 0.234 69.133 68.868 0.053 0.000 0.962 88 T HN 0.339 nan 8.240 nan 0.000 0.506 89 K N 0.755 120.948 120.400 -0.344 0.000 2.139 89 K HA 0.665 4.987 4.320 0.002 0.000 0.243 89 K C 0.381 176.766 176.600 -0.359 0.000 0.983 89 K CA -1.014 54.944 56.287 -0.549 0.000 0.890 89 K CB 1.431 33.292 32.500 -1.064 0.000 1.090 89 K HN 0.215 nan 8.250 nan 0.000 0.445 90 G N 0.600 109.268 108.800 -0.219 0.000 2.511 90 G HA2 0.447 4.408 3.960 0.002 0.000 0.316 90 G HA3 0.447 4.408 3.960 0.002 0.000 0.316 90 G C -0.388 174.483 174.900 -0.049 0.000 1.210 90 G CA -0.943 44.125 45.100 -0.054 0.000 0.969 90 G HN 0.357 nan 8.290 nan 0.000 0.492 91 L N -0.397 120.854 121.223 0.047 0.000 2.452 91 L HA 0.184 4.526 4.340 0.002 0.000 0.267 91 L C 0.480 177.318 176.870 -0.052 0.000 1.188 91 L CA -0.683 54.170 54.840 0.021 0.000 0.821 91 L CB 0.597 42.667 42.059 0.019 0.000 1.102 91 L HN 0.367 nan 8.230 nan 0.000 0.470 92 c N 0.720 119.261 118.600 -0.099 0.000 2.595 92 c HA 0.173 4.744 4.570 0.002 0.000 0.384 92 c C 0.953 174.954 174.090 -0.148 0.000 1.289 92 c CA -0.582 55.674 56.329 -0.123 0.000 2.372 92 c CB 0.385 42.807 42.510 -0.148 0.000 2.593 92 c HN 0.694 nan 8.230 nan 0.000 0.639 93 T N 2.895 117.372 114.554 -0.128 0.000 2.853 93 T HA 0.224 4.576 4.350 0.002 0.000 0.298 93 T C -0.016 174.542 174.700 -0.236 0.000 0.978 93 T CA 0.409 62.438 62.100 -0.119 0.000 1.152 93 T CB -0.125 68.696 68.868 -0.079 0.000 0.914 93 T HN 0.367 nan 8.240 nan 0.000 0.539 94 I N 4.236 124.657 120.570 -0.249 0.000 2.287 94 I HA 0.233 4.405 4.170 0.002 0.000 0.290 94 I C 1.058 176.958 176.117 -0.362 0.000 1.069 94 I CA -0.165 60.804 61.300 -0.552 0.000 1.237 94 I CB 0.331 37.792 38.000 -0.898 0.000 1.418 94 I HN 0.709 nan 8.210 nan 0.000 0.481 95 N N 3.033 121.410 118.700 -0.538 0.000 2.282 95 N HA 0.077 4.818 4.740 0.002 0.000 0.185 95 N C -0.095 175.092 175.510 -0.539 0.000 1.099 95 N CA -0.024 52.635 53.050 -0.652 0.000 0.878 95 N CB 0.503 38.175 38.487 -1.359 0.000 0.993 95 N HN 0.723 nan 8.380 nan 0.000 0.481 96 S N -1.253 114.045 115.700 -0.671 0.000 2.660 96 S HA 0.385 4.856 4.470 0.002 0.000 0.264 96 S C -2.334 171.738 174.600 -0.880 0.000 1.131 96 S CA -1.121 56.768 58.200 -0.519 0.000 0.846 96 S CB 0.817 63.950 63.200 -0.110 0.000 1.151 96 S HN 0.174 nan 8.310 nan 0.000 0.486 97 W N 1.983 123.201 121.300 -0.136 0.000 2.739 97 W HA 0.639 5.301 4.660 0.002 0.000 0.331 97 W C 0.173 176.688 176.519 -0.006 0.000 1.049 97 W CA -0.395 56.880 57.345 -0.118 0.000 1.234 97 W CB 1.266 30.719 29.460 -0.012 0.000 1.404 97 W HN 0.885 nan 8.180 nan 0.000 0.477 98 H N 1.246 120.409 119.070 0.154 0.000 2.595 98 H HA 0.582 5.139 4.556 0.002 0.000 0.346 98 H C -0.522 174.874 175.328 0.114 0.000 1.181 98 H CA -1.139 54.996 56.048 0.144 0.000 1.242 98 H CB 1.901 31.709 29.762 0.077 0.000 1.652 98 H HN 0.436 nan 8.280 nan 0.000 0.548 99 I N 2.473 123.151 120.570 0.181 0.000 2.618 99 I HA -0.079 4.093 4.170 0.002 0.000 0.284 99 I C 0.053 176.241 176.117 0.118 0.000 1.146 99 I CA 0.134 61.380 61.300 -0.089 0.000 1.425 99 I CB -0.071 37.763 38.000 -0.277 0.000 1.383 99 I HN 0.656 nan 8.210 nan 0.000 0.562 100 Y N 6.796 127.008 120.300 -0.147 0.000 2.576 100 Y HA 0.583 5.134 4.550 0.002 0.000 0.282 100 Y C 0.778 176.691 175.900 0.020 0.000 1.139 100 Y CA 0.729 58.831 58.100 0.004 0.000 1.265 100 Y CB 0.186 38.644 38.460 -0.004 0.000 1.376 100 Y HN 0.517 nan 8.280 nan 0.000 0.511 101 G N 0.606 109.438 108.800 0.054 0.000 2.718 101 G HA2 0.507 4.469 3.960 0.002 0.000 0.295 101 G HA3 0.507 4.469 3.960 0.002 0.000 0.295 101 G C -2.042 172.963 174.900 0.175 0.000 1.421 101 G CA -0.882 44.252 45.100 0.055 0.000 0.902 101 G HN 0.024 nan 8.290 nan 0.000 0.501 102 K N 0.454 120.967 120.400 0.188 0.000 2.571 102 K HA 0.291 4.612 4.320 0.002 0.000 0.252 102 K C -0.631 176.127 176.600 0.263 0.000 0.956 102 K CA -0.596 55.807 56.287 0.193 0.000 0.822 102 K CB 1.784 34.330 32.500 0.075 0.000 1.286 102 K HN 0.540 nan 8.250 nan 0.000 0.439 103 D N 2.488 123.102 120.400 0.356 0.000 2.389 103 D HA -0.025 4.617 4.640 0.002 0.000 0.206 103 D C -0.247 176.167 176.300 0.189 0.000 1.055 103 D CA 0.066 54.254 54.000 0.313 0.000 0.856 103 D CB 0.072 41.182 40.800 0.517 0.000 0.957 103 D HN 0.614 nan 8.370 nan 0.000 0.509 104 N N 0.449 119.249 118.700 0.167 0.000 2.716 104 N HA -0.229 4.513 4.740 0.002 0.000 0.250 104 N C 1.065 176.640 175.510 0.107 0.000 1.033 104 N CA 0.736 53.866 53.050 0.133 0.000 0.727 104 N CB -1.129 37.433 38.487 0.124 0.000 0.950 104 N HN 0.471 nan 8.380 nan 0.000 0.541 105 A N -0.173 122.704 122.820 0.095 0.000 1.908 105 A HA -0.120 4.202 4.320 0.002 0.000 0.218 105 A C 2.194 179.789 177.584 0.018 0.000 1.181 105 A CA 1.994 54.049 52.037 0.030 0.000 0.627 105 A CB -0.279 18.715 19.000 -0.010 0.000 0.818 105 A HN 0.222 nan 8.150 nan 0.000 0.445 106 V N -0.299 119.646 119.914 0.051 0.000 2.358 106 V HA -0.233 3.889 4.120 0.002 0.000 0.246 106 V C 2.582 178.824 176.094 0.247 0.000 1.047 106 V CA 2.100 64.452 62.300 0.086 0.000 1.035 106 V CB -0.863 31.009 31.823 0.082 0.000 0.658 106 V HN 0.505 nan 8.190 nan 0.000 0.452 107 R N -0.055 120.566 120.500 0.203 0.000 2.082 107 R HA -0.111 4.231 4.340 0.002 0.000 0.234 107 R C 2.291 178.672 176.300 0.135 0.000 1.136 107 R CA 1.972 58.193 56.100 0.202 0.000 0.935 107 R CB -0.500 29.892 30.300 0.154 0.000 0.842 107 R HN 0.398 nan 8.270 nan 0.000 0.430 108 I N -0.037 120.586 120.570 0.089 0.000 2.286 108 I HA -0.183 3.989 4.170 0.002 0.000 0.248 108 I C 2.359 178.489 176.117 0.022 0.000 1.115 108 I CA 1.475 62.800 61.300 0.042 0.000 1.392 108 I CB -0.486 37.531 38.000 0.028 0.000 1.065 108 I HN 0.362 nan 8.210 nan 0.000 0.418 109 G N -0.151 108.671 108.800 0.037 0.000 2.625 109 G HA2 -0.217 3.745 3.960 0.002 0.000 0.214 109 G HA3 -0.217 3.745 3.960 0.002 0.000 0.214 109 G C 1.533 176.472 174.900 0.066 0.000 1.132 109 G CA 0.172 45.280 45.100 0.013 0.000 0.782 109 G HN 0.323 nan 8.290 nan 0.000 0.538 110 E N 0.854 121.093 120.200 0.064 0.000 2.204 110 E HA -0.135 4.216 4.350 0.002 0.000 0.194 110 E C 0.345 176.830 176.600 -0.191 0.000 0.989 110 E CA 1.021 57.275 56.400 -0.244 0.000 0.824 110 E CB 0.065 29.499 29.700 -0.443 0.000 0.756 110 E HN 0.406 nan 8.360 nan 0.000 0.477 111 D N -0.198 120.142 120.400 -0.100 0.000 2.940 111 D HA 0.125 4.766 4.640 0.002 0.000 0.366 111 D C -1.478 174.796 176.300 -0.044 0.000 1.446 111 D CA -0.070 53.880 54.000 -0.083 0.000 0.780 111 D CB 0.183 40.924 40.800 -0.099 0.000 1.206 111 D HN 0.052 nan 8.370 nan 0.000 0.454 112 S N -1.134 114.545 115.700 -0.035 0.000 2.595 112 S HA 0.288 4.759 4.470 0.002 0.000 0.270 112 S C -1.240 173.332 174.600 -0.047 0.000 1.145 112 S CA -1.049 57.139 58.200 -0.021 0.000 0.825 112 S CB 1.024 64.216 63.200 -0.012 0.000 1.107 112 S HN -0.119 nan 8.310 nan 0.000 0.461 113 D N 1.717 122.089 120.400 -0.046 0.000 2.597 113 D HA 0.301 4.942 4.640 0.002 0.000 0.228 113 D C -0.240 175.913 176.300 -0.244 0.000 1.120 113 D CA 0.258 54.170 54.000 -0.147 0.000 1.083 113 D CB -0.151 40.538 40.800 -0.185 0.000 1.116 113 D HN 0.402 nan 8.370 nan 0.000 0.487 114 V N 2.027 121.819 119.914 -0.204 0.000 2.427 114 V HA 0.217 4.339 4.120 0.002 0.000 0.286 114 V C 0.798 176.729 176.094 -0.272 0.000 1.034 114 V CA -0.889 61.259 62.300 -0.254 0.000 0.893 114 V CB 1.636 33.334 31.823 -0.208 0.000 0.982 114 V HN 0.225 nan 8.190 nan 0.000 0.452 115 L N 4.509 125.539 121.223 -0.321 0.000 2.439 115 L HA 0.276 4.617 4.340 0.002 0.000 0.269 115 L C 0.058 176.768 176.870 -0.267 0.000 1.179 115 L CA -0.208 54.463 54.840 -0.282 0.000 0.828 115 L CB 0.935 42.815 42.059 -0.298 0.000 1.106 115 L HN 0.354 nan 8.230 nan 0.000 0.467 116 V N 2.024 121.813 119.914 -0.209 0.000 2.614 116 V HA 0.337 4.459 4.120 0.002 0.000 0.291 116 V C 0.558 176.573 176.094 -0.131 0.000 1.049 116 V CA -0.030 62.158 62.300 -0.186 0.000 1.038 116 V CB 1.150 32.896 31.823 -0.128 0.000 0.980 116 V HN 1.023 nan 8.190 nan 0.000 0.481 117 T N 3.404 117.891 114.554 -0.112 0.000 2.696 117 T HA 0.827 5.179 4.350 0.002 0.000 0.291 117 T C -0.636 174.049 174.700 -0.025 0.000 1.095 117 T CA -1.008 61.057 62.100 -0.060 0.000 1.026 117 T CB 2.544 71.369 68.868 -0.073 0.000 1.390 117 T HN 0.594 nan 8.240 nan 0.000 0.513 118 R N -0.666 119.834 120.500 -0.000 0.000 2.829 118 R HA 0.351 4.693 4.340 0.002 0.000 0.283 118 R C -1.411 174.896 176.300 0.012 0.000 1.013 118 R CA -0.684 55.402 56.100 -0.023 0.000 0.848 118 R CB 0.999 31.260 30.300 -0.065 0.000 1.291 118 R HN 0.931 nan 8.270 nan 0.000 0.496 119 E N -0.407 119.774 120.200 -0.031 0.000 2.340 119 E HA -0.147 4.204 4.350 0.002 0.000 0.240 119 E C -2.511 174.214 176.600 0.209 0.000 1.154 119 E CA 0.752 57.221 56.400 0.115 0.000 0.717 119 E CB -1.079 28.719 29.700 0.163 0.000 1.250 119 E HN 0.291 nan 8.360 nan 0.000 0.386 120 P HA 0.345 nan 4.420 nan 0.000 0.279 120 P C -0.524 176.591 177.300 -0.309 0.000 1.276 120 P CA -0.193 62.869 63.100 -0.063 0.000 0.801 120 P CB 0.748 32.373 31.700 -0.125 0.000 1.127 121 Y N -3.383 116.461 120.300 -0.760 0.000 2.895 121 Y HA 0.637 5.188 4.550 0.002 0.000 0.339 121 Y C -1.808 173.631 175.900 -0.768 0.000 1.363 121 Y CA -1.290 56.086 58.100 -1.207 0.000 1.085 121 Y CB 0.089 38.188 38.460 -0.602 0.000 1.500 121 Y HN 0.131 nan 8.280 nan 0.000 0.442 122 V N 0.869 120.480 119.914 -0.505 0.000 2.876 122 V HA 0.834 4.956 4.120 0.002 0.000 0.312 122 V C -0.753 175.121 176.094 -0.366 0.000 1.085 122 V CA -0.425 61.532 62.300 -0.571 0.000 0.945 122 V CB 1.562 32.623 31.823 -1.269 0.000 1.017 122 V HN 0.898 nan 8.190 nan 0.000 0.428 123 S N 1.545 117.159 115.700 -0.143 0.000 2.535 123 S HA 0.619 5.091 4.470 0.002 0.000 0.272 123 S C -1.048 173.648 174.600 0.161 0.000 1.149 123 S CA -0.364 57.832 58.200 -0.007 0.000 0.888 123 S CB 1.356 64.351 63.200 -0.342 0.000 1.110 123 S HN 0.858 nan 8.310 nan 0.000 0.463 124 c N 2.960 121.711 118.600 0.252 0.000 2.397 124 c HA 0.778 5.350 4.570 0.002 0.000 0.343 124 c C -0.144 173.958 174.090 0.020 0.000 1.188 124 c CA -0.662 55.800 56.329 0.221 0.000 1.992 124 c CB 0.937 43.681 42.510 0.391 0.000 2.358 124 c HN 0.875 nan 8.230 nan 0.000 0.518 125 D N 1.098 121.348 120.400 -0.250 0.000 2.384 125 D HA 0.377 5.018 4.640 0.002 0.000 0.250 125 D C -1.782 173.893 176.300 -1.042 0.000 1.029 125 D CA -1.704 51.828 54.000 -0.780 0.000 0.990 125 D CB 0.712 41.250 40.800 -0.437 0.000 1.175 125 D HN 0.131 nan 8.370 nan 0.000 0.532 126 P HA -0.084 nan 4.420 nan 0.000 0.219 126 P C 0.285 177.356 177.300 -0.383 0.000 1.146 126 P CA 1.192 63.636 63.100 -1.093 0.000 0.808 126 P CB 0.242 31.347 31.700 -0.991 0.000 0.779 127 D N -2.496 117.711 120.400 -0.322 0.000 2.469 127 D HA 0.090 4.731 4.640 0.002 0.000 0.213 127 D C 0.252 176.491 176.300 -0.103 0.000 1.135 127 D CA 0.116 54.026 54.000 -0.151 0.000 0.834 127 D CB 0.386 41.108 40.800 -0.130 0.000 1.009 127 D HN 0.181 nan 8.370 nan 0.000 0.507 128 E N -0.593 119.539 120.200 -0.114 0.000 2.400 128 E HA 0.356 4.707 4.350 0.002 0.000 0.285 128 E C -1.808 174.772 176.600 -0.035 0.000 1.005 128 E CA -0.740 55.618 56.400 -0.070 0.000 0.816 128 E CB 1.699 31.342 29.700 -0.094 0.000 1.220 128 E HN 0.023 nan 8.360 nan 0.000 0.426 129 c N 2.744 121.346 118.600 0.003 0.000 2.411 129 c HA 0.718 5.289 4.570 0.002 0.000 0.330 129 c C -0.142 173.904 174.090 -0.074 0.000 1.224 129 c CA -0.505 55.861 56.329 0.061 0.000 1.770 129 c CB 0.551 43.201 42.510 0.234 0.000 2.297 129 c HN 0.644 nan 8.230 nan 0.000 0.507 130 R N 1.019 121.477 120.500 -0.069 0.000 2.808 130 R HA 0.626 4.968 4.340 0.002 0.000 0.272 130 R C -1.369 174.767 176.300 -0.272 0.000 0.995 130 R CA -0.649 55.279 56.100 -0.287 0.000 0.917 130 R CB 1.351 31.424 30.300 -0.380 0.000 1.217 130 R HN 0.444 nan 8.270 nan 0.000 0.471 131 F N 1.254 120.643 119.950 -0.935 0.000 2.375 131 F HA 0.395 4.924 4.527 0.002 0.000 0.333 131 F C -0.046 174.741 175.800 -1.688 0.000 1.104 131 F CA -0.746 56.506 58.000 -1.245 0.000 1.149 131 F CB 0.525 38.581 39.000 -1.573 0.000 1.190 131 F HN 0.309 nan 8.300 nan 0.000 0.533 132 Y N 0.084 119.704 120.300 -1.133 0.000 2.576 132 Y HA 0.755 5.306 4.550 0.002 0.000 0.346 132 Y C -0.083 175.456 175.900 -0.601 0.000 1.018 132 Y CA -1.133 56.402 58.100 -0.942 0.000 1.050 132 Y CB 2.036 39.646 38.460 -1.417 0.000 1.280 132 Y HN 0.706 nan 8.280 nan 0.000 0.474 133 A N 0.744 123.548 122.820 -0.026 0.000 2.490 133 A HA 0.610 4.932 4.320 0.002 0.000 0.292 133 A C -2.427 175.240 177.584 0.139 0.000 1.047 133 A CA -0.908 51.205 52.037 0.127 0.000 0.632 133 A CB 0.673 19.841 19.000 0.280 0.000 1.323 133 A HN 0.625 nan 8.150 nan 0.000 0.448 134 L N 1.975 123.272 121.223 0.124 0.000 2.259 134 L HA 0.471 4.812 4.340 0.002 0.000 0.288 134 L C 0.920 177.824 176.870 0.057 0.000 1.051 134 L CA -0.365 54.536 54.840 0.103 0.000 0.824 134 L CB 1.355 43.494 42.059 0.133 0.000 1.206 134 L HN 0.765 nan 8.230 nan 0.000 0.429 135 S N 1.790 117.505 115.700 0.026 0.000 2.584 135 S HA 0.066 4.537 4.470 0.002 0.000 0.270 135 S C 0.797 175.410 174.600 0.020 0.000 1.346 135 S CA -0.205 57.983 58.200 -0.020 0.000 1.018 135 S CB 0.823 63.995 63.200 -0.048 0.000 0.899 135 S HN 0.620 nan 8.310 nan 0.000 0.542 136 Q N 1.432 121.236 119.800 0.007 0.000 2.219 136 Q HA 0.195 4.536 4.340 0.002 0.000 0.209 136 Q C 1.009 177.051 176.000 0.070 0.000 0.854 136 Q CA 0.593 56.431 55.803 0.058 0.000 0.960 136 Q CB 0.513 29.280 28.738 0.048 0.000 1.116 136 Q HN 1.150 nan 8.270 nan 0.000 0.500 137 G N 2.020 110.831 108.800 0.019 0.000 2.314 137 G HA2 -0.248 3.714 3.960 0.002 0.000 0.292 137 G HA3 -0.248 3.714 3.960 0.002 0.000 0.292 137 G C 0.004 174.869 174.900 -0.059 0.000 1.059 137 G CA 1.053 46.153 45.100 -0.000 0.000 0.982 137 G HN 0.347 nan 8.290 nan 0.000 0.505 138 T N -1.433 113.077 114.554 -0.073 0.000 2.831 138 T HA 0.648 5.000 4.350 0.002 0.000 0.333 138 T C 0.313 174.953 174.700 -0.100 0.000 1.684 138 T CA 0.848 62.906 62.100 -0.070 0.000 1.049 138 T CB 0.817 69.684 68.868 -0.001 0.000 1.518 138 T HN 1.398 nan 8.240 nan 0.000 0.491 139 T N 1.536 116.030 114.554 -0.099 0.000 2.849 139 T HA 0.520 4.872 4.350 0.002 0.000 0.284 139 T C 1.917 176.522 174.700 -0.158 0.000 1.004 139 T CA -0.697 61.318 62.100 -0.142 0.000 1.021 139 T CB 0.408 69.203 68.868 -0.121 0.000 1.013 139 T HN 0.545 nan 8.240 nan 0.000 0.527 140 I N 0.075 120.503 120.570 -0.238 0.000 2.252 140 I HA -0.083 4.088 4.170 0.002 0.000 0.245 140 I C 2.808 178.771 176.117 -0.258 0.000 1.102 140 I CA 0.846 61.895 61.300 -0.420 0.000 1.385 140 I CB -0.316 37.344 38.000 -0.566 0.000 1.064 140 I HN 0.474 nan 8.210 nan 0.000 0.414 141 R N 1.394 121.848 120.500 -0.076 0.000 2.236 141 R HA 0.103 4.444 4.340 0.002 0.000 0.208 141 R C 0.953 177.272 176.300 0.032 0.000 1.036 141 R CA 0.187 56.311 56.100 0.041 0.000 1.001 141 R CB -0.873 29.449 30.300 0.038 0.000 0.896 141 R HN 0.310 nan 8.270 nan 0.000 0.464 142 G N 0.698 109.497 108.800 -0.002 0.000 2.491 142 G HA2 -0.016 3.945 3.960 0.002 0.000 0.242 142 G HA3 -0.016 3.945 3.960 0.002 0.000 0.242 142 G C 0.535 175.447 174.900 0.020 0.000 1.266 142 G CA -0.411 44.701 45.100 0.019 0.000 0.844 142 G HN 0.114 nan 8.290 nan 0.000 0.571 143 K N 0.236 120.613 120.400 -0.038 0.000 2.152 143 K HA -0.108 4.213 4.320 0.002 0.000 0.206 143 K C 1.669 178.172 176.600 -0.162 0.000 1.048 143 K CA 1.028 57.245 56.287 -0.117 0.000 0.933 143 K CB -0.052 32.321 32.500 -0.212 0.000 0.721 143 K HN 0.591 nan 8.250 nan 0.000 0.447 144 H N 0.229 119.281 119.070 -0.030 0.000 2.567 144 H HA -0.011 4.546 4.556 0.002 0.000 0.276 144 H C 2.012 177.338 175.328 -0.004 0.000 1.016 144 H CA 1.152 57.173 56.048 -0.044 0.000 1.186 144 H CB 0.044 29.753 29.762 -0.088 0.000 1.351 144 H HN 0.270 nan 8.280 nan 0.000 0.605 145 S N 0.304 116.067 115.700 0.105 0.000 2.481 145 S HA -0.115 4.357 4.470 0.002 0.000 0.231 145 S C 1.098 175.822 174.600 0.207 0.000 0.996 145 S CA -0.146 58.132 58.200 0.129 0.000 0.942 145 S CB -0.217 63.032 63.200 0.083 0.000 0.768 145 S HN 0.194 nan 8.310 nan 0.000 0.520 146 N N 2.081 120.872 118.700 0.151 0.000 2.438 146 N HA 0.330 5.071 4.740 0.002 0.000 0.267 146 N C 1.024 176.604 175.510 0.117 0.000 1.222 146 N CA 1.296 54.429 53.050 0.138 0.000 0.930 146 N CB 0.111 38.560 38.487 -0.064 0.000 1.083 146 N HN 0.521 nan 8.380 nan 0.000 0.476 147 G N 2.083 110.975 108.800 0.153 0.000 2.179 147 G HA2 -0.287 3.675 3.960 0.002 0.000 0.220 147 G HA3 -0.287 3.675 3.960 0.002 0.000 0.220 147 G C 0.771 175.697 174.900 0.044 0.000 0.990 147 G CA 0.488 45.643 45.100 0.092 0.000 0.646 147 G HN 0.749 nan 8.290 nan 0.000 0.517 148 T N -0.728 113.882 114.554 0.093 0.000 3.228 148 T HA 0.235 4.587 4.350 0.002 0.000 0.261 148 T C 2.117 176.823 174.700 0.011 0.000 1.171 148 T CA 0.968 63.117 62.100 0.083 0.000 1.056 148 T CB 0.061 68.996 68.868 0.111 0.000 0.938 148 T HN 0.631 nan 8.240 nan 0.000 0.539 149 I N 0.513 121.020 120.570 -0.105 0.000 2.546 149 I HA -0.056 4.115 4.170 0.002 0.000 0.255 149 I C 0.528 176.557 176.117 -0.147 0.000 1.163 149 I CA 0.476 61.681 61.300 -0.159 0.000 1.457 149 I CB -0.108 37.750 38.000 -0.236 0.000 1.092 149 I HN 0.275 nan 8.210 nan 0.000 0.434 150 H N 2.088 121.171 119.070 0.021 0.000 2.928 150 H HA -0.001 4.557 4.556 0.002 0.000 0.338 150 H C 0.525 175.842 175.328 -0.018 0.000 1.047 150 H CA 0.186 56.230 56.048 -0.005 0.000 1.435 150 H CB 0.668 30.431 29.762 0.002 0.000 1.428 150 H HN 0.289 nan 8.280 nan 0.000 0.590 151 D N 2.533 122.983 120.400 0.083 0.000 2.213 151 D HA -0.025 4.617 4.640 0.002 0.000 0.205 151 D C 0.293 176.561 176.300 -0.054 0.000 0.961 151 D CA 1.007 55.011 54.000 0.007 0.000 0.853 151 D CB 0.724 41.507 40.800 -0.028 0.000 0.967 151 D HN 0.415 nan 8.370 nan 0.000 0.496 152 R N 0.171 120.564 120.500 -0.180 0.000 2.532 152 R HA 0.485 4.826 4.340 0.002 0.000 0.297 152 R C -0.584 175.596 176.300 -0.201 0.000 0.984 152 R CA -0.378 55.495 56.100 -0.377 0.000 0.884 152 R CB 2.303 31.954 30.300 -1.082 0.000 1.182 152 R HN -0.020 nan 8.270 nan 0.000 0.442 153 S N 1.151 116.828 115.700 -0.038 0.000 2.625 153 S HA 0.154 4.625 4.470 0.002 0.000 0.271 153 S C -0.043 174.463 174.600 -0.158 0.000 1.161 153 S CA -0.965 57.173 58.200 -0.103 0.000 0.820 153 S CB 1.836 65.024 63.200 -0.021 0.000 1.137 153 S HN 0.509 nan 8.310 nan 0.000 0.470 154 Q N -0.330 119.142 119.800 -0.547 0.000 2.482 154 Q HA 0.227 4.569 4.340 0.002 0.000 0.209 154 Q C -0.132 175.527 176.000 -0.570 0.000 0.961 154 Q CA 0.952 56.443 55.803 -0.521 0.000 0.945 154 Q CB -0.469 27.948 28.738 -0.534 0.000 1.012 154 Q HN 0.751 nan 8.270 nan 0.000 0.515 155 Y N -0.736 119.604 120.300 0.067 0.000 2.485 155 Y HA 0.282 4.833 4.550 0.002 0.000 0.260 155 Y C 0.338 176.258 175.900 0.034 0.000 1.173 155 Y CA -0.490 57.628 58.100 0.030 0.000 1.252 155 Y CB 0.165 38.628 38.460 0.005 0.000 1.123 155 Y HN -0.111 nan 8.280 nan 0.000 0.524 156 R N 1.112 121.674 120.500 0.103 0.000 2.532 156 R HA 0.811 5.152 4.340 0.002 0.000 0.272 156 R C -0.511 175.824 176.300 0.058 0.000 1.032 156 R CA -0.494 55.668 56.100 0.104 0.000 1.089 156 R CB 1.216 31.608 30.300 0.155 0.000 1.098 156 R HN 0.135 nan 8.270 nan 0.000 0.526 157 A N 1.326 124.170 122.820 0.039 0.000 2.605 157 A HA 0.320 4.642 4.320 0.002 0.000 0.294 157 A C -1.734 175.852 177.584 0.003 0.000 1.062 157 A CA -0.781 51.253 52.037 -0.004 0.000 0.682 157 A CB 1.304 20.286 19.000 -0.030 0.000 1.278 157 A HN 0.512 nan 8.150 nan 0.000 0.410 158 L N 2.826 124.038 121.223 -0.020 0.000 2.361 158 L HA 0.695 5.036 4.340 0.002 0.000 0.278 158 L C -0.247 176.612 176.870 -0.020 0.000 1.113 158 L CA 0.162 55.011 54.840 0.016 0.000 0.849 158 L CB -0.103 41.971 42.059 0.025 0.000 1.155 158 L HN 0.569 nan 8.230 nan 0.000 0.452 159 I N 2.027 122.608 120.570 0.018 0.000 2.785 159 I HA 0.849 5.020 4.170 0.002 0.000 0.302 159 I C -0.350 175.747 176.117 -0.033 0.000 1.069 159 I CA -0.609 60.694 61.300 0.004 0.000 1.045 159 I CB 2.188 40.212 38.000 0.041 0.000 1.236 159 I HN 0.639 nan 8.210 nan 0.000 0.429 160 S N 2.945 118.531 115.700 -0.189 0.000 2.599 160 S HA 0.893 5.364 4.470 0.002 0.000 0.294 160 S C -1.300 173.214 174.600 -0.143 0.000 1.094 160 S CA -0.572 57.256 58.200 -0.621 0.000 0.931 160 S CB 1.586 64.054 63.200 -1.221 0.000 1.093 160 S HN 1.057 nan 8.310 nan 0.000 0.488 161 W N -1.208 119.854 121.300 -0.396 0.000 3.066 161 W HA 0.699 5.361 4.660 0.003 0.000 0.330 161 W C -3.661 172.698 176.519 -0.267 0.000 1.253 161 W CA -2.136 55.052 57.345 -0.262 0.000 1.187 161 W CB -0.334 29.012 29.460 -0.190 0.000 1.434 161 W HN 0.506 nan 8.180 nan 0.000 0.572 162 P HA 0.032 nan 4.420 nan 0.000 0.266 162 P C -0.120 176.905 177.300 -0.459 0.000 1.195 162 P CA -0.011 62.942 63.100 -0.244 0.000 0.768 162 P CB 0.508 32.133 31.700 -0.125 0.000 0.838 163 L N 3.478 124.341 121.223 -0.600 0.000 2.640 163 L HA -0.116 4.226 4.340 0.002 0.000 0.280 163 L C 0.703 177.038 176.870 -0.891 0.000 1.229 163 L CA 1.477 55.723 54.840 -0.991 0.000 0.919 163 L CB -0.797 40.861 42.059 -0.669 0.000 1.168 163 L HN 0.542 nan 8.230 nan 0.000 0.496 164 S N 1.158 116.021 115.700 -1.395 0.000 3.127 164 S HA -0.206 4.266 4.470 0.002 0.000 0.281 164 S C 0.658 175.187 174.600 -0.118 0.000 1.293 164 S CA 1.173 59.068 58.200 -0.508 0.000 1.156 164 S CB -1.380 61.641 63.200 -0.298 0.000 1.389 164 S HN 0.784 nan 8.310 nan 0.000 0.672 165 S N 2.171 117.831 115.700 -0.068 0.000 2.652 165 S HA 0.580 5.051 4.470 0.002 0.000 0.270 165 S C -2.106 172.665 174.600 0.285 0.000 1.243 165 S CA -1.047 57.217 58.200 0.106 0.000 0.999 165 S CB 1.037 64.307 63.200 0.117 0.000 0.973 165 S HN 0.261 nan 8.310 nan 0.000 0.544 166 P HA 0.306 nan 4.420 nan 0.000 0.279 166 P C -2.880 174.049 177.300 -0.618 0.000 1.252 166 P CA -2.308 60.735 63.100 -0.094 0.000 0.811 166 P CB -0.105 31.536 31.700 -0.097 0.000 1.035 167 P HA 0.033 nan 4.420 nan 0.000 0.268 167 P C 0.114 176.983 177.300 -0.718 0.000 1.485 167 P CA 0.468 62.642 63.100 -1.544 0.000 1.102 167 P CB -0.583 29.988 31.700 -1.883 0.000 1.501 168 T N -1.019 113.233 114.554 -0.503 0.000 2.944 168 T HA 0.203 4.555 4.350 0.002 0.000 0.284 168 T C 1.064 175.511 174.700 -0.421 0.000 1.010 168 T CA -0.732 61.135 62.100 -0.389 0.000 1.025 168 T CB 0.710 69.424 68.868 -0.257 0.000 1.079 168 T HN -0.037 nan 8.240 nan 0.000 0.516 169 V N 2.937 122.496 119.914 -0.593 0.000 3.494 169 V HA -0.095 4.026 4.120 0.002 0.000 0.272 169 V C 2.128 177.917 176.094 -0.509 0.000 1.233 169 V CA 1.179 63.110 62.300 -0.616 0.000 1.205 169 V CB -2.804 28.528 31.823 -0.818 0.000 0.958 169 V HN 1.063 nan 8.190 nan 0.000 0.495 170 N N -0.446 118.261 118.700 0.012 0.000 2.575 170 N HA -0.231 4.510 4.740 0.002 0.000 0.218 170 N C 0.483 175.992 175.510 -0.002 0.000 1.033 170 N CA 0.793 53.851 53.050 0.012 0.000 0.972 170 N CB -0.299 38.200 38.487 0.021 0.000 1.012 170 N HN 0.499 nan 8.380 nan 0.000 0.501 171 S N 0.295 115.960 115.700 -0.059 0.000 2.513 171 S HA 0.183 4.654 4.470 0.002 0.000 0.276 171 S C -0.082 174.496 174.600 -0.038 0.000 1.254 171 S CA -0.884 57.294 58.200 -0.037 0.000 1.053 171 S CB 1.572 64.687 63.200 -0.141 0.000 0.958 171 S HN 0.291 nan 8.310 nan 0.000 0.491 172 R N 3.032 123.513 120.500 -0.032 0.000 2.295 172 R HA 0.398 4.740 4.340 0.002 0.000 0.324 172 R C -1.287 174.958 176.300 -0.092 0.000 0.968 172 R CA -0.452 55.607 56.100 -0.068 0.000 0.837 172 R CB 0.658 30.908 30.300 -0.083 0.000 1.133 172 R HN 0.459 nan 8.270 nan 0.000 0.450 173 V N 5.478 125.331 119.914 -0.102 0.000 2.508 173 V HA 0.040 4.162 4.120 0.002 0.000 0.281 173 V C 1.052 177.022 176.094 -0.206 0.000 1.041 173 V CA -0.016 62.204 62.300 -0.134 0.000 1.016 173 V CB 1.375 33.123 31.823 -0.126 0.000 0.984 173 V HN 0.832 nan 8.190 nan 0.000 0.478 174 E N 2.733 122.795 120.200 -0.229 0.000 2.140 174 E HA 0.079 4.430 4.350 0.002 0.000 0.191 174 E C 0.480 176.670 176.600 -0.682 0.000 0.973 174 E CA 0.976 57.179 56.400 -0.327 0.000 0.829 174 E CB 0.377 29.983 29.700 -0.156 0.000 0.781 174 E HN 0.925 nan 8.360 nan 0.000 0.466 175 c N -0.888 117.388 118.600 -0.539 0.000 3.253 175 c HA 0.497 5.069 4.570 0.002 0.000 0.342 175 c C -0.870 173.067 174.090 -0.254 0.000 1.306 175 c CA -1.413 54.539 56.329 -0.628 0.000 1.207 175 c CB 0.521 42.563 42.510 -0.780 0.000 1.479 175 c HN 0.022 nan 8.230 nan 0.000 0.469 176 I N 2.539 123.026 120.570 -0.138 0.000 2.342 176 I HA 0.765 4.936 4.170 0.002 0.000 0.291 176 I C 0.866 176.931 176.117 -0.086 0.000 1.010 176 I CA 1.108 62.368 61.300 -0.066 0.000 1.308 176 I CB 0.395 38.387 38.000 -0.014 0.000 1.400 176 I HN 1.421 nan 8.210 nan 0.000 0.488 177 G N 6.619 115.364 108.800 -0.091 0.000 2.320 177 G HA2 0.173 4.134 3.960 0.002 0.000 0.297 177 G HA3 0.173 4.134 3.960 0.002 0.000 0.297 177 G C -0.987 173.881 174.900 -0.054 0.000 1.344 177 G CA -0.656 44.317 45.100 -0.212 0.000 0.851 177 G HN 0.624 nan 8.290 nan 0.000 0.567 178 W N -0.047 121.263 121.300 0.015 0.000 2.653 178 W HA 0.632 5.294 4.660 0.003 0.000 0.391 178 W C -0.003 176.543 176.519 0.045 0.000 0.962 178 W CA -0.024 57.336 57.345 0.024 0.000 1.900 178 W CB 0.366 29.831 29.460 0.008 0.000 1.176 178 W HN 0.905 nan 8.180 nan 0.000 0.582 179 S N 1.749 117.565 115.700 0.192 0.000 2.548 179 S HA 0.524 4.996 4.470 0.002 0.000 0.278 179 S C -0.780 173.845 174.600 0.042 0.000 1.150 179 S CA 0.077 58.390 58.200 0.189 0.000 0.907 179 S CB 1.309 64.665 63.200 0.261 0.000 1.108 179 S HN 0.297 nan 8.310 nan 0.000 0.459 180 S N 2.261 117.999 115.700 0.063 0.000 2.643 180 S HA 0.885 5.356 4.470 0.002 0.000 0.270 180 S C -0.768 173.802 174.600 -0.050 0.000 1.166 180 S CA -0.283 57.934 58.200 0.028 0.000 0.815 180 S CB 1.587 64.854 63.200 0.112 0.000 1.139 180 S HN 1.091 nan 8.310 nan 0.000 0.472 181 T N -0.242 114.275 114.554 -0.063 0.000 2.769 181 T HA 0.780 5.132 4.350 0.002 0.000 0.306 181 T C -1.720 172.953 174.700 -0.044 0.000 1.400 181 T CA 0.055 62.048 62.100 -0.178 0.000 1.007 181 T CB 1.430 70.150 68.868 -0.245 0.000 1.392 181 T HN 1.588 nan 8.240 nan 0.000 0.500 182 S N 0.145 115.805 115.700 -0.067 0.000 2.558 182 S HA 0.681 5.153 4.470 0.002 0.000 0.277 182 S C -1.559 173.021 174.600 -0.034 0.000 1.143 182 S CA -0.242 57.941 58.200 -0.028 0.000 0.865 182 S CB 0.145 63.317 63.200 -0.046 0.000 1.102 182 S HN 1.565 nan 8.310 nan 0.000 0.454 183 c N 2.813 121.433 118.600 0.033 0.000 3.284 183 c HA 0.668 5.240 4.570 0.002 0.000 0.338 183 c C -1.060 173.146 174.090 0.192 0.000 1.237 183 c CA -0.879 55.521 56.329 0.118 0.000 1.276 183 c CB 0.804 43.391 42.510 0.129 0.000 1.601 183 c HN 1.007 nan 8.230 nan 0.000 0.494 184 H N 1.718 120.906 119.070 0.196 0.000 2.473 184 H HA 0.340 4.897 4.556 0.002 0.000 0.327 184 H C 0.048 175.604 175.328 0.379 0.000 1.105 184 H CA 0.720 56.878 56.048 0.183 0.000 1.280 184 H CB 1.923 31.657 29.762 -0.047 0.000 1.450 184 H HN 0.953 nan 8.280 nan 0.000 0.492 185 D N 2.080 122.700 120.400 0.367 0.000 2.349 185 D HA 0.119 4.760 4.640 0.002 0.000 0.214 185 D C 1.431 178.169 176.300 0.730 0.000 1.063 185 D CA 0.603 54.913 54.000 0.516 0.000 0.847 185 D CB 0.504 41.554 40.800 0.416 0.000 0.933 185 D HN 0.850 nan 8.370 nan 0.000 0.513 186 G N 0.361 109.702 108.800 0.901 0.000 2.339 186 G HA2 -0.295 3.666 3.960 0.002 0.000 0.209 186 G HA3 -0.295 3.666 3.960 0.002 0.000 0.209 186 G C 1.210 176.396 174.900 0.478 0.000 1.015 186 G CA 0.202 45.761 45.100 0.766 0.000 0.635 186 G HN 0.372 nan 8.290 nan 0.000 0.499 187 K N -0.606 120.001 120.400 0.346 0.000 2.172 187 K HA 0.384 4.706 4.320 0.002 0.000 0.203 187 K C 0.924 177.520 176.600 -0.007 0.000 1.040 187 K CA 1.312 57.673 56.287 0.123 0.000 0.974 187 K CB 0.512 33.004 32.500 -0.014 0.000 0.857 187 K HN 0.305 nan 8.250 nan 0.000 0.464 188 T N -0.639 113.706 114.554 -0.349 0.000 2.731 188 T HA 0.299 4.650 4.350 0.002 0.000 0.300 188 T C -1.807 172.321 174.700 -0.954 0.000 1.283 188 T CA -0.792 60.889 62.100 -0.698 0.000 1.005 188 T CB 1.720 70.266 68.868 -0.538 0.000 1.420 188 T HN 0.082 nan 8.240 nan 0.000 0.503 189 R N 1.665 121.777 120.500 -0.646 0.000 2.486 189 R HA 0.702 5.043 4.340 0.002 0.000 0.286 189 R C -0.599 175.628 176.300 -0.121 0.000 0.999 189 R CA -0.655 55.264 56.100 -0.302 0.000 0.993 189 R CB 1.160 31.414 30.300 -0.078 0.000 1.084 189 R HN 0.695 nan 8.270 nan 0.000 0.487 190 M N 2.917 122.563 119.600 0.077 0.000 2.227 190 M HA 0.351 4.833 4.480 0.002 0.000 0.335 190 M C -1.507 174.846 176.300 0.088 0.000 1.053 190 M CA -0.216 55.194 55.300 0.183 0.000 0.973 190 M CB 1.919 34.649 32.600 0.217 0.000 1.623 190 M HN 0.585 nan 8.290 nan 0.000 0.434 191 S N 5.426 121.188 115.700 0.103 0.000 2.526 191 S HA 0.726 5.197 4.470 0.002 0.000 0.293 191 S C -0.914 173.727 174.600 0.069 0.000 1.092 191 S CA -0.679 57.552 58.200 0.051 0.000 0.980 191 S CB 1.662 64.861 63.200 -0.000 0.000 1.048 191 S HN 0.712 nan 8.310 nan 0.000 0.483 192 I N 1.638 122.220 120.570 0.020 0.000 2.498 192 I HA 0.494 4.666 4.170 0.002 0.000 0.290 192 I C -0.975 175.153 176.117 0.019 0.000 1.032 192 I CA -0.452 60.871 61.300 0.038 0.000 1.073 192 I CB 1.727 39.721 38.000 -0.010 0.000 1.251 192 I HN 0.498 nan 8.210 nan 0.000 0.426 193 c N 6.542 125.161 118.600 0.030 0.000 2.547 193 c HA 0.624 5.196 4.570 0.002 0.000 0.313 193 c C -0.131 173.886 174.090 -0.122 0.000 1.191 193 c CA -0.600 55.697 56.329 -0.053 0.000 1.474 193 c CB 1.462 43.928 42.510 -0.074 0.000 2.081 193 c HN 0.551 nan 8.230 nan 0.000 0.476 194 I N 3.227 123.621 120.570 -0.293 0.000 2.404 194 I HA 0.599 4.771 4.170 0.002 0.000 0.293 194 I C 0.299 175.796 176.117 -1.034 0.000 0.992 194 I CA 0.414 61.402 61.300 -0.520 0.000 1.149 194 I CB 1.713 39.393 38.000 -0.533 0.000 1.315 194 I HN 0.811 nan 8.210 nan 0.000 0.446 195 S N 3.896 119.091 115.700 -0.842 0.000 2.697 195 S HA 1.024 5.496 4.470 0.002 0.000 0.289 195 S C -0.447 173.968 174.600 -0.309 0.000 1.149 195 S CA -0.274 57.405 58.200 -0.868 0.000 0.850 195 S CB 2.356 65.334 63.200 -0.370 0.000 1.151 195 S HN 1.281 nan 8.310 nan 0.000 0.491 196 G N 0.394 109.292 108.800 0.163 0.000 2.347 196 G HA2 0.297 4.259 3.960 0.002 0.000 0.477 196 G HA3 0.297 4.259 3.960 0.002 0.000 0.477 196 G C -3.534 171.599 174.900 0.389 0.000 1.349 196 G CA -0.396 44.843 45.100 0.232 0.000 1.000 196 G HN 0.756 nan 8.290 nan 0.000 0.605 197 P HA 0.239 nan 4.420 nan 0.000 0.274 197 P C 0.489 177.845 177.300 0.092 0.000 1.256 197 P CA -0.375 62.780 63.100 0.091 0.000 0.795 197 P CB 0.724 32.445 31.700 0.036 0.000 1.038 198 N N 1.185 119.877 118.700 -0.013 0.000 2.094 198 N HA -0.180 4.561 4.740 0.002 0.000 0.191 198 N C 1.172 176.681 175.510 -0.003 0.000 1.023 198 N CA 1.616 54.645 53.050 -0.036 0.000 0.857 198 N CB -0.917 37.516 38.487 -0.091 0.000 1.013 198 N HN 0.576 nan 8.380 nan 0.000 0.426 199 N N -0.678 118.018 118.700 -0.006 0.000 2.314 199 N HA 0.026 4.767 4.740 0.002 0.000 0.200 199 N C -0.326 175.181 175.510 -0.005 0.000 1.135 199 N CA 0.178 53.221 53.050 -0.012 0.000 0.835 199 N CB 0.054 38.532 38.487 -0.015 0.000 0.989 199 N HN -0.048 nan 8.380 nan 0.000 0.478 200 N N -0.188 118.522 118.700 0.017 0.000 2.577 200 N HA 0.265 5.006 4.740 0.002 0.000 0.285 200 N C -1.214 174.310 175.510 0.023 0.000 1.658 200 N CA -0.166 52.890 53.050 0.010 0.000 0.865 200 N CB 0.963 39.457 38.487 0.012 0.000 1.419 200 N HN 0.351 nan 8.380 nan 0.000 0.495 201 A N 0.427 123.269 122.820 0.036 0.000 2.313 201 A HA 0.755 5.077 4.320 0.002 0.000 0.261 201 A C 0.303 177.837 177.584 -0.084 0.000 1.090 201 A CA -0.066 51.986 52.037 0.025 0.000 0.807 201 A CB 0.398 19.476 19.000 0.130 0.000 1.055 201 A HN 0.349 nan 8.150 nan 0.000 0.492 202 S N -0.913 114.703 115.700 -0.139 0.000 2.533 202 S HA 0.720 5.191 4.470 0.002 0.000 0.271 202 S C -0.659 173.844 174.600 -0.163 0.000 1.143 202 S CA -0.109 58.010 58.200 -0.135 0.000 0.891 202 S CB 1.279 64.428 63.200 -0.085 0.000 1.105 202 S HN 1.972 nan 8.310 nan 0.000 0.468 203 A N 1.406 124.146 122.820 -0.134 0.000 2.305 203 A HA 0.828 5.150 4.320 0.002 0.000 0.322 203 A C -0.216 177.343 177.584 -0.041 0.000 1.187 203 A CA -0.808 51.181 52.037 -0.079 0.000 0.825 203 A CB 1.137 20.122 19.000 -0.025 0.000 1.164 203 A HN 1.894 nan 8.150 nan 0.000 0.498 204 V N 3.951 123.876 119.914 0.018 0.000 2.407 204 V HA 0.643 4.764 4.120 0.002 0.000 0.291 204 V C -1.177 174.999 176.094 0.135 0.000 1.018 204 V CA -0.620 61.701 62.300 0.034 0.000 0.842 204 V CB 0.863 32.692 31.823 0.010 0.000 0.996 204 V HN 0.631 nan 8.190 nan 0.000 0.426 205 I N 7.961 128.538 120.570 0.012 0.000 2.312 205 I HA 0.435 4.606 4.170 0.002 0.000 0.291 205 I C -0.423 175.708 176.117 0.024 0.000 1.031 205 I CA 0.237 61.528 61.300 -0.014 0.000 1.293 205 I CB 0.784 38.633 38.000 -0.253 0.000 1.403 205 I HN 0.607 nan 8.210 nan 0.000 0.484 206 W N 6.857 128.132 121.300 -0.041 0.000 2.496 206 W HA 0.529 5.190 4.660 0.002 0.000 0.327 206 W C -0.640 175.934 176.519 0.092 0.000 1.086 206 W CA -0.531 56.825 57.345 0.018 0.000 1.222 206 W CB 0.814 30.275 29.460 0.001 0.000 1.304 206 W HN 0.288 nan 8.180 nan 0.000 0.547 207 Y N 3.160 123.555 120.300 0.159 0.000 2.433 207 Y HA 0.228 4.779 4.550 0.002 0.000 0.337 207 Y C 0.362 176.318 175.900 0.093 0.000 1.026 207 Y CA -1.518 56.636 58.100 0.091 0.000 1.037 207 Y CB 1.242 39.729 38.460 0.045 0.000 1.245 207 Y HN 0.600 nan 8.280 nan 0.000 0.443 208 N N 3.983 122.418 118.700 -0.442 0.000 2.735 208 N HA -0.257 4.485 4.740 0.002 0.000 0.248 208 N C -0.182 175.311 175.510 -0.029 0.000 1.083 208 N CA 1.622 54.498 53.050 -0.290 0.000 0.703 208 N CB -0.662 37.660 38.487 -0.274 0.000 1.005 208 N HN 0.921 nan 8.380 nan 0.000 0.550 209 R N -2.858 117.691 120.500 0.082 0.000 3.878 209 R HA -0.240 4.101 4.340 0.002 0.000 0.330 209 R C -0.519 176.049 176.300 0.447 0.000 1.186 209 R CA 1.486 57.728 56.100 0.238 0.000 0.885 209 R CB -1.652 28.711 30.300 0.105 0.000 1.377 209 R HN 0.512 nan 8.270 nan 0.000 0.523 210 R N 0.597 121.298 120.500 0.335 0.000 2.686 210 R HA 0.383 4.725 4.340 0.002 0.000 0.286 210 R C -2.489 173.621 176.300 -0.317 0.000 0.969 210 R CA -2.062 54.064 56.100 0.043 0.000 0.898 210 R CB 2.149 32.451 30.300 0.003 0.000 1.183 210 R HN -0.142 nan 8.270 nan 0.000 0.456 211 P HA 0.038 nan 4.420 nan 0.000 0.276 211 P C -0.124 176.918 177.300 -0.430 0.000 1.235 211 P CA -0.005 62.458 63.100 -1.061 0.000 0.772 211 P CB 1.485 32.465 31.700 -1.200 0.000 0.871 212 V N 2.479 122.231 119.914 -0.268 0.000 2.996 212 V HA 0.140 4.261 4.120 0.002 0.000 0.235 212 V C 0.926 176.970 176.094 -0.083 0.000 1.205 212 V CA 1.258 63.490 62.300 -0.113 0.000 1.225 212 V CB 0.188 32.000 31.823 -0.018 0.000 0.995 212 V HN 0.533 nan 8.190 nan 0.000 0.484 213 T N 0.688 115.195 114.554 -0.079 0.000 2.906 213 T HA 0.712 5.063 4.350 0.002 0.000 0.295 213 T C -1.329 173.343 174.700 -0.046 0.000 1.061 213 T CA -0.421 61.665 62.100 -0.023 0.000 1.000 213 T CB 2.606 71.517 68.868 0.072 0.000 1.103 213 T HN 0.225 nan 8.240 nan 0.000 0.486 214 E N 1.090 121.273 120.200 -0.029 0.000 2.293 214 E HA 0.674 5.025 4.350 0.002 0.000 0.270 214 E C -1.078 175.499 176.600 -0.039 0.000 0.879 214 E CA -0.526 55.848 56.400 -0.044 0.000 0.756 214 E CB 2.066 31.735 29.700 -0.052 0.000 1.208 214 E HN 0.462 nan 8.360 nan 0.000 0.428 215 I N 1.744 122.268 120.570 -0.076 0.000 2.478 215 I HA 0.315 4.487 4.170 0.002 0.000 0.287 215 I C -0.324 175.747 176.117 -0.077 0.000 1.042 215 I CA -0.741 60.502 61.300 -0.095 0.000 1.067 215 I CB 1.649 39.496 38.000 -0.254 0.000 1.233 215 I HN 0.410 nan 8.210 nan 0.000 0.431 216 N N 3.166 121.853 118.700 -0.021 0.000 2.513 216 N HA 0.118 4.860 4.740 0.002 0.000 0.274 216 N C -0.034 175.462 175.510 -0.023 0.000 1.189 216 N CA -0.150 52.886 53.050 -0.025 0.000 0.975 216 N CB 1.314 39.803 38.487 0.003 0.000 1.157 216 N HN 0.583 nan 8.380 nan 0.000 0.465 217 T N 1.997 116.481 114.554 -0.116 0.000 2.933 217 T HA -0.070 4.282 4.350 0.002 0.000 0.306 217 T C 0.942 175.577 174.700 -0.109 0.000 1.045 217 T CA 0.365 62.309 62.100 -0.261 0.000 1.143 217 T CB -0.006 68.746 68.868 -0.195 0.000 1.003 217 T HN 0.669 nan 8.240 nan 0.000 0.540 218 W N 3.496 124.749 121.300 -0.079 0.000 3.013 218 W HA 0.612 5.273 4.660 0.002 0.000 0.280 218 W C 1.294 177.794 176.519 -0.032 0.000 1.249 218 W CA 0.052 57.355 57.345 -0.069 0.000 1.577 218 W CB -0.087 29.301 29.460 -0.120 0.000 1.057 218 W HN 0.681 nan 8.180 nan 0.000 0.613 219 A N 0.907 123.622 122.820 -0.175 0.000 2.508 219 A HA 0.352 4.674 4.320 0.002 0.000 0.250 219 A C 1.224 178.761 177.584 -0.080 0.000 1.208 219 A CA -0.349 51.656 52.037 -0.053 0.000 0.960 219 A CB -0.208 18.764 19.000 -0.046 0.000 1.099 219 A HN 0.168 nan 8.150 nan 0.000 0.542 220 R N -0.129 120.300 120.500 -0.120 0.000 3.416 220 R HA -0.192 4.149 4.340 0.002 0.000 0.263 220 R C -0.374 175.886 176.300 -0.068 0.000 1.053 220 R CA 1.250 57.304 56.100 -0.077 0.000 0.705 220 R CB -2.643 27.637 30.300 -0.033 0.000 1.124 220 R HN 0.739 nan 8.270 nan 0.000 0.444 221 N N 0.452 119.095 118.700 -0.095 0.000 2.751 221 N HA 0.207 4.948 4.740 0.002 0.000 0.238 221 N C -0.334 175.141 175.510 -0.059 0.000 1.351 221 N CA -0.474 52.537 53.050 -0.065 0.000 0.751 221 N CB 0.544 39.001 38.487 -0.051 0.000 1.342 221 N HN 0.272 nan 8.380 nan 0.000 0.540 222 I N 1.515 122.074 120.570 -0.019 0.000 7.316 222 I HA -0.299 3.872 4.170 0.002 0.000 0.126 222 I C -0.156 176.019 176.117 0.096 0.000 1.806 222 I CA 0.136 61.472 61.300 0.061 0.000 2.125 222 I CB -0.881 37.102 38.000 -0.029 0.000 3.572 222 I HN 0.512 nan 8.210 nan 0.000 0.196 223 L N 6.532 127.777 121.223 0.037 0.000 2.578 223 L HA 0.211 4.552 4.340 0.002 0.000 0.279 223 L C 0.837 177.782 176.870 0.125 0.000 1.227 223 L CA 0.880 55.645 54.840 -0.125 0.000 0.900 223 L CB 0.173 42.063 42.059 -0.281 0.000 1.144 223 L HN 0.544 nan 8.230 nan 0.000 0.496 224 R N 2.518 123.095 120.500 0.128 0.000 2.739 224 R HA 0.693 5.035 4.340 0.002 0.000 0.271 224 R C -0.885 175.498 176.300 0.137 0.000 1.010 224 R CA -0.740 55.479 56.100 0.198 0.000 0.897 224 R CB 1.437 31.869 30.300 0.220 0.000 1.236 224 R HN 0.568 nan 8.270 nan 0.000 0.466 225 T N -1.174 113.406 114.554 0.043 0.000 2.573 225 T HA 0.167 4.519 4.350 0.002 0.000 0.259 225 T C 0.684 175.316 174.700 -0.113 0.000 0.886 225 T CA -0.340 61.672 62.100 -0.145 0.000 1.110 225 T CB 1.357 69.945 68.868 -0.465 0.000 1.421 225 T HN 0.646 nan 8.240 nan 0.000 0.523 226 Q N 0.129 119.808 119.800 -0.202 0.000 2.061 226 Q HA -0.069 4.272 4.340 0.002 0.000 0.204 226 Q C -0.019 175.907 176.000 -0.124 0.000 0.984 226 Q CA 1.558 57.261 55.803 -0.167 0.000 0.846 226 Q CB 0.012 28.615 28.738 -0.226 0.000 0.902 226 Q HN 0.621 nan 8.270 nan 0.000 0.421 227 E N -0.658 119.449 120.200 -0.155 0.000 3.413 227 E HA -0.146 4.206 4.350 0.002 0.000 0.300 227 E C -0.471 175.907 176.600 -0.370 0.000 0.891 227 E CA 1.147 57.498 56.400 -0.083 0.000 1.050 227 E CB -2.046 27.763 29.700 0.181 0.000 1.534 227 E HN 0.474 nan 8.360 nan 0.000 0.436 228 S N -1.281 114.002 115.700 -0.695 0.000 2.656 228 S HA 0.512 4.983 4.470 0.002 0.000 0.273 228 S C -0.235 173.865 174.600 -0.833 0.000 1.168 228 S CA -0.610 57.057 58.200 -0.889 0.000 0.817 228 S CB 2.249 65.389 63.200 -0.100 0.000 1.146 228 S HN 0.219 nan 8.310 nan 0.000 0.475 229 E N -0.024 119.902 120.200 -0.457 0.000 2.415 229 E HA 0.389 4.740 4.350 0.002 0.000 0.262 229 E C 0.409 176.943 176.600 -0.110 0.000 1.038 229 E CA -0.826 55.456 56.400 -0.197 0.000 0.921 229 E CB 0.067 29.776 29.700 0.014 0.000 0.950 229 E HN 0.811 nan 8.360 nan 0.000 0.438 230 c N 1.522 120.079 118.600 -0.073 0.000 2.411 230 c HA 0.768 5.340 4.570 0.002 0.000 0.358 230 c C 0.158 174.269 174.090 0.035 0.000 1.349 230 c CA -0.938 55.371 56.329 -0.033 0.000 2.326 230 c CB 0.088 42.587 42.510 -0.018 0.000 2.166 230 c HN 0.600 nan 8.230 nan 0.000 0.609 231 V N -0.455 119.486 119.914 0.045 0.000 2.841 231 V HA 0.553 4.675 4.120 0.002 0.000 0.310 231 V C -0.303 175.852 176.094 0.103 0.000 1.090 231 V CA -0.231 62.113 62.300 0.073 0.000 0.930 231 V CB 1.385 33.226 31.823 0.029 0.000 1.014 231 V HN 1.192 nan 8.190 nan 0.000 0.425 232 c N 2.793 121.479 118.600 0.142 0.000 2.529 232 c HA 0.734 5.306 4.570 0.002 0.000 0.329 232 c C -0.372 173.838 174.090 0.201 0.000 1.194 232 c CA -0.530 55.898 56.329 0.166 0.000 1.779 232 c CB 1.153 43.783 42.510 0.199 0.000 2.322 232 c HN 1.018 nan 8.230 nan 0.000 0.500 233 H N 2.251 121.356 119.070 0.057 0.000 3.096 233 H HA 0.189 4.747 4.556 0.003 0.000 0.335 233 H C -0.167 175.172 175.328 0.018 0.000 0.990 233 H CA 0.011 56.093 56.048 0.056 0.000 1.393 233 H CB 0.785 30.580 29.762 0.055 0.000 1.742 233 H HN 0.879 nan 8.280 nan 0.000 0.501 234 N N 3.377 121.895 118.700 -0.305 0.000 2.727 234 N HA -0.216 4.526 4.740 0.002 0.000 0.249 234 N C 1.077 176.323 175.510 -0.439 0.000 1.048 234 N CA 2.217 55.128 53.050 -0.232 0.000 0.714 234 N CB -1.248 37.084 38.487 -0.258 0.000 0.959 234 N HN 1.159 nan 8.380 nan 0.000 0.544 235 G N -2.886 105.481 108.800 -0.722 0.000 2.253 235 G HA2 -0.296 3.666 3.960 0.002 0.000 0.251 235 G HA3 -0.296 3.666 3.960 0.002 0.000 0.251 235 G C 0.050 174.681 174.900 -0.448 0.000 0.998 235 G CA 0.289 44.616 45.100 -1.289 0.000 0.621 235 G HN 0.842 nan 8.290 nan 0.000 0.524 236 V N 1.398 121.204 119.914 -0.179 0.000 2.385 236 V HA 0.472 4.594 4.120 0.002 0.000 0.269 236 V C 0.486 176.646 176.094 0.109 0.000 1.043 236 V CA -0.221 62.090 62.300 0.018 0.000 0.906 236 V CB 1.243 33.120 31.823 0.090 0.000 0.995 236 V HN 0.473 nan 8.190 nan 0.000 0.467 237 c N 7.584 126.277 118.600 0.156 0.000 2.362 237 c HA 0.455 5.026 4.570 0.002 0.000 0.309 237 c C -2.374 171.839 174.090 0.205 0.000 1.110 237 c CA -1.584 54.851 56.329 0.177 0.000 1.485 237 c CB 0.377 42.997 42.510 0.184 0.000 1.949 237 c HN 0.613 nan 8.230 nan 0.000 0.419 238 P HA 0.437 nan 4.420 nan 0.000 0.275 238 P C -0.654 176.633 177.300 -0.022 0.000 1.228 238 P CA 0.008 63.042 63.100 -0.110 0.000 0.786 238 P CB 0.850 32.399 31.700 -0.251 0.000 0.927 239 V N 3.079 122.994 119.914 0.002 0.000 2.841 239 V HA 0.311 4.432 4.120 0.002 0.000 0.310 239 V C -0.281 175.765 176.094 -0.080 0.000 1.090 239 V CA -0.775 61.510 62.300 -0.025 0.000 0.930 239 V CB 2.564 34.443 31.823 0.093 0.000 1.014 239 V HN 0.180 nan 8.190 nan 0.000 0.425 240 V N 4.598 124.391 119.914 -0.202 0.000 2.394 240 V HA 0.570 4.691 4.120 0.002 0.000 0.282 240 V C -0.675 175.322 176.094 -0.161 0.000 1.031 240 V CA -0.275 61.965 62.300 -0.100 0.000 0.881 240 V CB 1.100 32.862 31.823 -0.103 0.000 0.982 240 V HN 0.650 nan 8.190 nan 0.000 0.451 241 F N 1.692 121.727 119.950 0.142 0.000 2.556 241 F HA 0.756 5.284 4.527 0.002 0.000 0.327 241 F C 0.504 176.441 175.800 0.227 0.000 1.059 241 F CA -0.538 57.582 58.000 0.200 0.000 0.953 241 F CB 2.472 41.710 39.000 0.396 0.000 1.227 241 F HN 0.315 nan 8.300 nan 0.000 0.478 242 T N 0.855 115.613 114.554 0.340 0.000 2.916 242 T HA 0.387 4.738 4.350 0.002 0.000 0.298 242 T C -1.943 172.793 174.700 0.059 0.000 1.031 242 T CA -0.702 61.525 62.100 0.212 0.000 0.993 242 T CB 1.924 70.826 68.868 0.058 0.000 1.045 242 T HN 0.457 nan 8.240 nan 0.000 0.454 243 D N 0.629 121.026 120.400 -0.004 0.000 2.964 243 D HA 0.670 5.311 4.640 0.002 0.000 0.234 243 D C 0.117 176.365 176.300 -0.087 0.000 1.223 243 D CA 0.487 54.316 54.000 -0.284 0.000 0.889 243 D CB 1.847 41.998 40.800 -1.083 0.000 1.609 243 D HN 0.970 nan 8.370 nan 0.000 0.523 244 G N 1.281 110.038 108.800 -0.070 0.000 2.331 244 G HA2 0.114 4.076 3.960 0.002 0.000 0.479 244 G HA3 0.114 4.076 3.960 0.002 0.000 0.479 244 G C -0.525 174.387 174.900 0.020 0.000 1.262 244 G CA -0.193 44.900 45.100 -0.010 0.000 1.029 244 G HN 0.593 nan 8.290 nan 0.000 0.487 245 S N -0.422 115.290 115.700 0.019 0.000 2.559 245 S HA 0.449 4.920 4.470 0.002 0.000 0.282 245 S C 1.567 176.246 174.600 0.132 0.000 1.336 245 S CA 1.070 59.276 58.200 0.011 0.000 1.037 245 S CB 0.794 63.941 63.200 -0.089 0.000 0.853 245 S HN 2.145 nan 8.310 nan 0.000 0.523 246 A N 2.349 125.203 122.820 0.056 0.000 2.303 246 A HA 0.261 4.582 4.320 0.002 0.000 0.217 246 A C 1.312 178.820 177.584 -0.127 0.000 1.205 246 A CA 0.657 52.745 52.037 0.086 0.000 0.875 246 A CB 0.003 19.044 19.000 0.067 0.000 0.910 246 A HN 0.992 nan 8.150 nan 0.000 0.501 247 T N -3.968 110.462 114.554 -0.206 0.000 3.393 247 T HA 0.551 4.902 4.350 0.002 0.000 0.298 247 T C 0.282 174.517 174.700 -0.775 0.000 1.004 247 T CA 0.345 62.267 62.100 -0.296 0.000 0.956 247 T CB 0.172 68.968 68.868 -0.119 0.000 1.182 247 T HN 0.956 nan 8.240 nan 0.000 0.497 248 G N 1.569 109.766 108.800 -1.005 0.000 2.550 248 G HA2 0.640 4.601 3.960 0.002 0.000 0.293 248 G HA3 0.640 4.601 3.960 0.002 0.000 0.293 248 G C -3.356 170.996 174.900 -0.914 0.000 1.402 248 G CA -1.194 43.015 45.100 -1.485 0.000 0.784 248 G HN 0.014 nan 8.290 nan 0.000 0.482 249 P HA 0.436 nan 4.420 nan 0.000 0.268 249 P C -0.213 177.107 177.300 0.034 0.000 1.205 249 P CA 0.353 63.414 63.100 -0.065 0.000 0.771 249 P CB 1.608 33.326 31.700 0.030 0.000 0.858 250 A N 2.542 125.448 122.820 0.143 0.000 2.483 250 A HA 0.532 4.854 4.320 0.002 0.000 0.286 250 A C -0.780 176.883 177.584 0.131 0.000 1.207 250 A CA -0.687 51.412 52.037 0.104 0.000 0.764 250 A CB 1.100 20.142 19.000 0.069 0.000 1.341 250 A HN 0.498 nan 8.150 nan 0.000 0.428 251 E N 0.889 121.203 120.200 0.191 0.000 2.070 251 E HA 0.403 4.755 4.350 0.002 0.000 0.261 251 E C -1.068 175.760 176.600 0.381 0.000 0.926 251 E CA -0.203 56.374 56.400 0.295 0.000 0.760 251 E CB 1.301 31.262 29.700 0.435 0.000 1.133 251 E HN 0.490 nan 8.360 nan 0.000 0.420 252 T N 3.216 117.907 114.554 0.228 0.000 2.837 252 T HA 0.441 4.792 4.350 0.002 0.000 0.285 252 T C 0.000 174.798 174.700 0.163 0.000 0.984 252 T CA -0.535 61.693 62.100 0.213 0.000 1.049 252 T CB 0.830 69.759 68.868 0.101 0.000 0.947 252 T HN 0.261 nan 8.240 nan 0.000 0.472 253 R N 1.866 122.477 120.500 0.185 0.000 2.795 253 R HA 0.585 4.927 4.340 0.002 0.000 0.275 253 R C -1.043 175.335 176.300 0.130 0.000 0.981 253 R CA -1.011 55.118 56.100 0.049 0.000 0.917 253 R CB 1.757 31.849 30.300 -0.346 0.000 1.202 253 R HN 0.415 nan 8.270 nan 0.000 0.469 254 I N 2.852 123.416 120.570 -0.010 0.000 2.355 254 I HA 0.289 4.461 4.170 0.002 0.000 0.288 254 I C -0.771 175.222 176.117 -0.206 0.000 0.999 254 I CA -0.708 60.506 61.300 -0.142 0.000 1.163 254 I CB 0.794 38.557 38.000 -0.395 0.000 1.316 254 I HN 0.496 nan 8.210 nan 0.000 0.454 255 Y N 5.535 125.708 120.300 -0.210 0.000 2.342 255 Y HA 0.404 4.956 4.550 0.002 0.000 0.334 255 Y C -0.474 175.062 175.900 -0.606 0.000 1.067 255 Y CA -0.306 57.591 58.100 -0.339 0.000 1.128 255 Y CB 1.501 39.683 38.460 -0.463 0.000 1.200 255 Y HN 0.318 nan 8.280 nan 0.000 0.464 256 Y N 3.732 123.901 120.300 -0.219 0.000 2.402 256 Y HA 0.415 4.967 4.550 0.002 0.000 0.332 256 Y C -0.999 174.797 175.900 -0.173 0.000 0.960 256 Y CA -0.949 57.080 58.100 -0.117 0.000 1.228 256 Y CB 0.359 38.775 38.460 -0.074 0.000 1.120 256 Y HN 0.386 nan 8.280 nan 0.000 0.491 257 F N 2.271 122.337 119.950 0.192 0.000 2.425 257 F HA 0.597 5.125 4.527 0.002 0.000 0.331 257 F C 0.031 175.841 175.800 0.016 0.000 1.085 257 F CA -1.142 56.924 58.000 0.110 0.000 1.028 257 F CB 1.755 40.809 39.000 0.090 0.000 1.177 257 F HN 0.187 nan 8.300 nan 0.000 0.487 258 K N 1.530 122.018 120.400 0.146 0.000 2.601 258 K HA 0.305 4.626 4.320 0.002 0.000 0.249 258 K C -0.790 175.699 176.600 -0.185 0.000 0.966 258 K CA -0.361 55.894 56.287 -0.053 0.000 0.827 258 K CB 0.784 33.245 32.500 -0.064 0.000 1.178 258 K HN 0.729 nan 8.250 nan 0.000 0.437 259 E N 2.707 122.610 120.200 -0.496 0.000 2.476 259 E HA -0.262 4.090 4.350 0.002 0.000 0.251 259 E C 0.521 176.606 176.600 -0.858 0.000 1.130 259 E CA 0.789 56.487 56.400 -1.170 0.000 0.736 259 E CB -1.451 27.978 29.700 -0.451 0.000 1.298 259 E HN 1.156 nan 8.360 nan 0.000 0.400 260 G N -0.329 108.164 108.800 -0.511 0.000 2.184 260 G HA2 -0.385 3.576 3.960 0.002 0.000 0.264 260 G HA3 -0.385 3.576 3.960 0.002 0.000 0.264 260 G C 0.213 175.140 174.900 0.046 0.000 0.975 260 G CA 0.931 45.938 45.100 -0.155 0.000 0.642 260 G HN 0.271 nan 8.290 nan 0.000 0.536 261 K N -0.111 120.338 120.400 0.081 0.000 2.123 261 K HA 0.635 4.956 4.320 0.002 0.000 0.259 261 K C 0.270 177.037 176.600 0.279 0.000 0.960 261 K CA -0.945 55.437 56.287 0.159 0.000 0.872 261 K CB 1.667 34.204 32.500 0.062 0.000 1.079 261 K HN 0.180 nan 8.250 nan 0.000 0.440 262 I N 4.067 124.784 120.570 0.245 0.000 2.436 262 I HA -0.045 4.127 4.170 0.002 0.000 0.289 262 I C 1.219 177.383 176.117 0.079 0.000 1.083 262 I CA 0.056 61.442 61.300 0.143 0.000 1.372 262 I CB 0.331 38.440 38.000 0.183 0.000 1.408 262 I HN 0.497 nan 8.210 nan 0.000 0.516 263 L N 5.729 126.981 121.223 0.048 0.000 2.249 263 L HA 0.185 4.526 4.340 0.002 0.000 0.207 263 L C 0.868 177.726 176.870 -0.021 0.000 1.090 263 L CA 0.709 55.559 54.840 0.018 0.000 0.802 263 L CB -0.153 41.915 42.059 0.016 0.000 0.947 263 L HN 0.598 nan 8.230 nan 0.000 0.453 264 K N -0.250 120.149 120.400 -0.002 0.000 2.660 264 K HA 0.203 4.524 4.320 0.002 0.000 0.285 264 K C -2.294 174.317 176.600 0.018 0.000 0.997 264 K CA -0.778 55.469 56.287 -0.065 0.000 0.861 264 K CB 1.635 34.038 32.500 -0.162 0.000 1.469 264 K HN 0.093 nan 8.250 nan 0.000 0.395 265 W N 2.168 123.290 121.300 -0.297 0.000 3.127 265 W HA 0.606 5.267 4.660 0.002 0.000 0.330 265 W C -1.506 174.831 176.519 -0.304 0.000 1.187 265 W CA -0.630 56.392 57.345 -0.538 0.000 1.198 265 W CB 1.166 29.764 29.460 -1.436 0.000 1.408 265 W HN 0.585 nan 8.180 nan 0.000 0.529 266 E N 3.179 123.455 120.200 0.128 0.000 2.312 266 E HA 0.426 4.777 4.350 0.002 0.000 0.267 266 E C -2.436 174.337 176.600 0.288 0.000 0.894 266 E CA -2.093 54.343 56.400 0.059 0.000 0.773 266 E CB 3.161 32.983 29.700 0.203 0.000 1.241 266 E HN 0.049 nan 8.360 nan 0.000 0.432 267 P HA 0.035 nan 4.420 nan 0.000 0.275 267 P C -0.400 177.042 177.300 0.236 0.000 1.228 267 P CA -0.580 62.665 63.100 0.241 0.000 0.786 267 P CB 0.710 32.523 31.700 0.188 0.000 0.927 268 L N 2.203 123.544 121.223 0.197 0.000 2.525 268 L HA 0.319 4.660 4.340 0.002 0.000 0.278 268 L C -0.117 176.913 176.870 0.267 0.000 1.218 268 L CA 0.745 55.742 54.840 0.261 0.000 0.878 268 L CB -0.561 41.592 42.059 0.157 0.000 1.127 268 L HN 0.607 nan 8.230 nan 0.000 0.492 269 A N 2.988 126.003 122.820 0.324 0.000 2.486 269 A HA 0.971 5.292 4.320 0.002 0.000 0.289 269 A C 0.152 177.758 177.584 0.037 0.000 1.176 269 A CA -0.073 52.003 52.037 0.064 0.000 0.757 269 A CB 0.850 19.771 19.000 -0.131 0.000 1.337 269 A HN 1.901 nan 8.150 nan 0.000 0.423 270 G N -1.143 107.655 108.800 -0.003 0.000 2.582 270 G HA2 0.187 4.149 3.960 0.002 0.000 0.222 270 G HA3 0.187 4.149 3.960 0.002 0.000 0.222 270 G C 0.493 175.422 174.900 0.048 0.000 1.311 270 G CA 0.711 45.816 45.100 0.008 0.000 0.915 270 G HN 2.081 nan 8.290 nan 0.000 0.528 271 T N -1.261 113.329 114.554 0.060 0.000 3.069 271 T HA 0.639 4.990 4.350 0.002 0.000 0.252 271 T C 1.253 176.057 174.700 0.173 0.000 1.053 271 T CA 1.523 63.693 62.100 0.116 0.000 0.964 271 T CB 0.293 69.244 68.868 0.138 0.000 1.005 271 T HN 2.154 nan 8.240 nan 0.000 0.532 272 A N 1.984 124.821 122.820 0.028 0.000 2.520 272 A HA 0.399 4.721 4.320 0.002 0.000 0.245 272 A C 1.254 178.920 177.584 0.138 0.000 1.072 272 A CA -0.432 51.531 52.037 -0.123 0.000 0.761 272 A CB 0.368 19.229 19.000 -0.233 0.000 1.004 272 A HN 0.156 nan 8.150 nan 0.000 0.499 273 K N 0.589 121.173 120.400 0.306 0.000 2.379 273 K HA 0.092 4.413 4.320 0.002 0.000 0.194 273 K C -0.067 176.808 176.600 0.458 0.000 1.031 273 K CA 0.800 57.286 56.287 0.333 0.000 1.037 273 K CB -0.001 32.641 32.500 0.238 0.000 0.824 273 K HN 0.884 nan 8.250 nan 0.000 0.516 274 H N -0.758 118.473 119.070 0.268 0.000 3.123 274 H HA 0.368 4.925 4.556 0.002 0.000 0.346 274 H C -1.604 173.816 175.328 0.153 0.000 1.138 274 H CA -0.509 55.702 56.048 0.270 0.000 1.273 274 H CB 1.045 31.050 29.762 0.404 0.000 1.926 274 H HN -0.208 nan 8.280 nan 0.000 0.524 275 I N 3.899 124.374 120.570 -0.157 0.000 2.498 275 I HA 0.389 4.561 4.170 0.002 0.000 0.290 275 I C -0.509 175.543 176.117 -0.107 0.000 1.032 275 I CA -0.423 60.831 61.300 -0.077 0.000 1.073 275 I CB 1.758 39.725 38.000 -0.055 0.000 1.251 275 I HN 0.716 nan 8.210 nan 0.000 0.426 276 E N 4.002 124.202 120.200 0.001 0.000 2.372 276 E HA 0.285 4.637 4.350 0.002 0.000 0.279 276 E C -1.088 175.512 176.600 -0.001 0.000 0.946 276 E CA -0.748 55.665 56.400 0.021 0.000 0.769 276 E CB 2.175 31.936 29.700 0.102 0.000 1.230 276 E HN 0.488 nan 8.360 nan 0.000 0.442 277 E N 0.350 120.542 120.200 -0.013 0.000 2.197 277 E HA -0.230 4.121 4.350 0.002 0.000 0.184 277 E C -0.859 175.702 176.600 -0.065 0.000 1.439 277 E CA 0.088 56.460 56.400 -0.047 0.000 0.688 277 E CB -1.486 28.164 29.700 -0.083 0.000 1.090 277 E HN 0.334 nan 8.360 nan 0.000 0.341 278 c N 1.436 119.994 118.600 -0.070 0.000 2.637 278 c HA 0.213 4.785 4.570 0.002 0.000 0.418 278 c C 1.154 175.210 174.090 -0.056 0.000 1.319 278 c CA -0.311 55.980 56.329 -0.064 0.000 1.949 278 c CB 0.639 43.101 42.510 -0.080 0.000 2.639 278 c HN 0.417 nan 8.230 nan 0.000 0.594 279 S N 1.827 117.518 115.700 -0.016 0.000 2.438 279 S HA 0.501 4.972 4.470 0.002 0.000 0.316 279 S C -0.309 174.304 174.600 0.023 0.000 1.084 279 S CA -0.445 57.771 58.200 0.027 0.000 1.107 279 S CB 0.403 63.667 63.200 0.106 0.000 0.981 279 S HN 0.858 nan 8.310 nan 0.000 0.466 280 c N 3.211 121.817 118.600 0.010 0.000 2.667 280 c HA 0.925 5.496 4.570 0.002 0.000 0.323 280 c C -0.755 173.375 174.090 0.067 0.000 1.214 280 c CA -1.027 55.285 56.329 -0.028 0.000 1.721 280 c CB 0.447 42.910 42.510 -0.078 0.000 2.275 280 c HN 0.954 nan 8.230 nan 0.000 0.491 281 Y N -1.065 119.218 120.300 -0.028 0.000 2.624 281 Y HA 0.788 5.339 4.550 0.002 0.000 0.334 281 Y C -0.424 175.492 175.900 0.028 0.000 1.155 281 Y CA -0.839 57.269 58.100 0.013 0.000 1.046 281 Y CB 0.972 39.472 38.460 0.067 0.000 1.316 281 Y HN 0.910 nan 8.280 nan 0.000 0.457 282 G N 0.988 109.842 108.800 0.090 0.000 2.524 282 G HA2 0.682 4.643 3.960 0.002 0.000 0.310 282 G HA3 0.682 4.643 3.960 0.002 0.000 0.310 282 G C -1.907 173.130 174.900 0.228 0.000 1.279 282 G CA -1.078 44.038 45.100 0.028 0.000 0.974 282 G HN 0.941 nan 8.290 nan 0.000 0.484 283 E N -0.371 119.964 120.200 0.225 0.000 2.363 283 E HA 0.517 4.869 4.350 0.002 0.000 0.281 283 E C -0.171 176.527 176.600 0.165 0.000 0.953 283 E CA -1.164 55.437 56.400 0.334 0.000 0.778 283 E CB 0.998 30.930 29.700 0.387 0.000 1.220 283 E HN 0.533 nan 8.360 nan 0.000 0.431 284 R N 1.936 122.516 120.500 0.134 0.000 3.158 284 R HA -0.138 4.204 4.340 0.002 0.000 0.244 284 R C 0.143 176.439 176.300 -0.005 0.000 0.900 284 R CA 0.703 56.836 56.100 0.055 0.000 0.618 284 R CB -2.207 28.116 30.300 0.039 0.000 1.061 284 R HN 1.510 nan 8.270 nan 0.000 0.471 285 A N -0.490 122.286 122.820 -0.074 0.000 2.826 285 A HA -0.278 4.043 4.320 0.002 0.000 0.274 285 A C 0.288 177.721 177.584 -0.251 0.000 1.443 285 A CA 1.949 53.773 52.037 -0.355 0.000 0.833 285 A CB -0.872 17.953 19.000 -0.290 0.000 1.023 285 A HN 0.707 nan 8.150 nan 0.000 0.600 286 E N -0.865 119.258 120.200 -0.128 0.000 2.292 286 E HA 0.685 5.037 4.350 0.002 0.000 0.272 286 E C -0.947 175.591 176.600 -0.103 0.000 0.881 286 E CA -0.852 55.494 56.400 -0.090 0.000 0.754 286 E CB 1.223 30.895 29.700 -0.047 0.000 1.201 286 E HN 0.466 nan 8.360 nan 0.000 0.425 287 I N 3.072 123.573 120.570 -0.114 0.000 2.339 287 I HA 0.264 4.436 4.170 0.002 0.000 0.290 287 I C -0.399 175.571 176.117 -0.245 0.000 0.994 287 I CA -0.415 60.778 61.300 -0.179 0.000 1.191 287 I CB 2.015 39.955 38.000 -0.101 0.000 1.343 287 I HN 0.394 nan 8.210 nan 0.000 0.458 288 T N 5.083 119.342 114.554 -0.491 0.000 2.771 288 T HA 0.382 4.733 4.350 0.002 0.000 0.281 288 T C -0.657 173.815 174.700 -0.380 0.000 0.982 288 T CA -0.325 61.508 62.100 -0.446 0.000 0.978 288 T CB 0.761 69.283 68.868 -0.576 0.000 0.930 288 T HN 0.506 nan 8.240 nan 0.000 0.447 289 c N 3.308 121.800 118.600 -0.180 0.000 2.345 289 c HA 0.620 5.191 4.570 0.002 0.000 0.323 289 c C 0.641 174.696 174.090 -0.059 0.000 1.276 289 c CA -0.823 55.442 56.329 -0.107 0.000 1.543 289 c CB 0.720 43.171 42.510 -0.098 0.000 2.211 289 c HN 0.858 nan 8.230 nan 0.000 0.493 290 T N 2.923 117.465 114.554 -0.020 0.000 2.770 290 T HA 0.454 4.806 4.350 0.002 0.000 0.297 290 T C 0.246 174.934 174.700 -0.020 0.000 0.997 290 T CA -0.216 61.876 62.100 -0.014 0.000 0.949 290 T CB 0.270 69.141 68.868 0.005 0.000 0.941 290 T HN 0.830 nan 8.240 nan 0.000 0.457 291 c N 2.265 120.843 118.600 -0.038 0.000 2.942 291 c HA 0.800 5.371 4.570 0.002 0.000 0.353 291 c C 0.100 174.183 174.090 -0.013 0.000 2.933 291 c CA -0.990 55.319 56.329 -0.033 0.000 1.840 291 c CB 0.747 43.231 42.510 -0.043 0.000 2.833 291 c HN 0.822 nan 8.230 nan 0.000 0.440 292 K N 1.107 121.515 120.400 0.013 0.000 2.482 292 K HA 0.286 4.607 4.320 0.002 0.000 0.251 292 K C -2.093 174.597 176.600 0.150 0.000 0.936 292 K CA -0.045 56.279 56.287 0.061 0.000 0.791 292 K CB 1.658 34.175 32.500 0.028 0.000 1.213 292 K HN 0.748 nan 8.250 nan 0.000 0.428 293 D N 3.596 124.116 120.400 0.201 0.000 2.456 293 D HA 0.086 4.728 4.640 0.002 0.000 0.219 293 D C 0.384 176.837 176.300 0.256 0.000 1.126 293 D CA -0.099 54.090 54.000 0.315 0.000 0.890 293 D CB 0.806 41.818 40.800 0.353 0.000 1.025 293 D HN 0.744 nan 8.370 nan 0.000 0.511 294 N N 3.186 122.071 118.700 0.307 0.000 2.244 294 N HA -0.138 4.604 4.740 0.002 0.000 0.183 294 N C 1.344 176.893 175.510 0.065 0.000 1.016 294 N CA 0.847 53.985 53.050 0.147 0.000 0.866 294 N CB -0.031 38.556 38.487 0.166 0.000 0.980 294 N HN 0.492 nan 8.380 nan 0.000 0.430 295 W N 0.970 122.075 121.300 -0.325 0.000 2.380 295 W HA -0.055 4.606 4.660 0.002 0.000 0.317 295 W C 1.404 177.869 176.519 -0.091 0.000 1.196 295 W CA 1.780 58.962 57.345 -0.272 0.000 1.307 295 W CB -0.446 28.780 29.460 -0.390 0.000 1.157 295 W HN 0.204 nan 8.180 nan 0.000 0.483 296 Q N -1.856 117.838 119.800 -0.176 0.000 2.279 296 Q HA 0.228 4.570 4.340 0.002 0.000 0.261 296 Q C 0.925 176.838 176.000 -0.145 0.000 0.796 296 Q CA 0.413 56.038 55.803 -0.296 0.000 0.971 296 Q CB 0.615 28.955 28.738 -0.664 0.000 1.179 296 Q HN 0.091 nan 8.270 nan 0.000 0.505 297 G N 0.203 108.979 108.800 -0.041 0.000 2.370 297 G HA2 0.255 4.217 3.960 0.002 0.000 0.272 297 G HA3 0.255 4.217 3.960 0.002 0.000 0.272 297 G C 0.138 175.087 174.900 0.081 0.000 1.208 297 G CA -0.204 44.910 45.100 0.024 0.000 0.856 297 G HN 0.017 nan 8.290 nan 0.000 0.500 298 S N 1.114 116.863 115.700 0.082 0.000 2.517 298 S HA 0.030 4.502 4.470 0.002 0.000 0.214 298 S C 1.060 175.700 174.600 0.067 0.000 0.991 298 S CA -0.339 57.911 58.200 0.083 0.000 0.906 298 S CB -0.069 63.192 63.200 0.102 0.000 0.789 298 S HN 0.845 nan 8.310 nan 0.000 0.513 299 N N 1.647 120.405 118.700 0.097 0.000 2.495 299 N HA 0.237 4.979 4.740 0.002 0.000 0.280 299 N C -0.648 174.987 175.510 0.209 0.000 1.168 299 N CA -0.480 52.630 53.050 0.099 0.000 0.978 299 N CB 0.517 39.059 38.487 0.092 0.000 1.191 299 N HN 0.000 nan 8.380 nan 0.000 0.497 300 R N 0.315 120.910 120.500 0.159 0.000 2.312 300 R HA 0.384 4.726 4.340 0.002 0.000 0.311 300 R C -2.127 174.225 176.300 0.087 0.000 1.004 300 R CA -1.607 54.565 56.100 0.121 0.000 0.902 300 R CB 1.119 31.431 30.300 0.021 0.000 1.073 300 R HN 0.539 nan 8.270 nan 0.000 0.457 301 P HA 0.056 nan 4.420 nan 0.000 0.271 301 P C -0.697 176.485 177.300 -0.197 0.000 1.218 301 P CA -0.108 62.723 63.100 -0.448 0.000 0.780 301 P CB 1.030 32.419 31.700 -0.520 0.000 0.901 302 V N 4.379 124.184 119.914 -0.181 0.000 2.638 302 V HA 0.402 4.524 4.120 0.002 0.000 0.306 302 V C 0.281 176.333 176.094 -0.070 0.000 1.052 302 V CA -0.559 61.688 62.300 -0.087 0.000 0.885 302 V CB 1.953 33.752 31.823 -0.041 0.000 0.999 302 V HN 0.408 nan 8.190 nan 0.000 0.424 303 I N 4.670 125.211 120.570 -0.049 0.000 2.389 303 I HA 0.536 4.708 4.170 0.002 0.000 0.288 303 I C 0.062 176.171 176.117 -0.013 0.000 0.999 303 I CA -0.431 60.866 61.300 -0.004 0.000 1.129 303 I CB 1.536 39.522 38.000 -0.023 0.000 1.288 303 I HN 0.453 nan 8.210 nan 0.000 0.444 304 R N 6.741 127.255 120.500 0.023 0.000 2.387 304 R HA 0.693 5.035 4.340 0.002 0.000 0.314 304 R C -1.042 175.291 176.300 0.055 0.000 0.958 304 R CA -0.669 55.430 56.100 -0.001 0.000 0.846 304 R CB 1.892 32.189 30.300 -0.006 0.000 1.147 304 R HN 0.523 nan 8.270 nan 0.000 0.447 305 I N 1.348 121.936 120.570 0.030 0.000 2.530 305 I HA 0.187 4.359 4.170 0.002 0.000 0.297 305 I C -0.424 175.729 176.117 0.061 0.000 1.011 305 I CA -0.755 60.602 61.300 0.094 0.000 1.107 305 I CB 2.018 40.068 38.000 0.084 0.000 1.285 305 I HN 0.410 nan 8.210 nan 0.000 0.436 306 D N 7.955 128.408 120.400 0.089 0.000 2.454 306 D HA 0.242 4.884 4.640 0.002 0.000 0.225 306 D C -1.818 174.521 176.300 0.065 0.000 1.081 306 D CA -2.297 51.720 54.000 0.029 0.000 0.864 306 D CB 1.667 42.470 40.800 0.005 0.000 1.040 306 D HN 0.223 nan 8.370 nan 0.000 0.517 307 P HA -0.046 nan 4.420 nan 0.000 0.242 307 P C 1.112 178.468 177.300 0.093 0.000 1.197 307 P CA 0.126 63.312 63.100 0.143 0.000 0.765 307 P CB 0.835 32.625 31.700 0.149 0.000 0.936 308 V N 0.814 120.755 119.914 0.045 0.000 2.436 308 V HA 0.024 4.145 4.120 0.002 0.000 0.240 308 V C 2.730 178.801 176.094 -0.039 0.000 1.040 308 V CA 1.870 64.196 62.300 0.042 0.000 1.052 308 V CB -1.420 30.442 31.823 0.064 0.000 0.707 308 V HN 0.050 nan 8.190 nan 0.000 0.469 309 A N -0.851 121.935 122.820 -0.058 0.000 2.119 309 A HA 0.037 4.358 4.320 0.002 0.000 0.217 309 A C 1.320 178.783 177.584 -0.201 0.000 1.153 309 A CA 0.681 52.659 52.037 -0.099 0.000 0.692 309 A CB -0.594 18.364 19.000 -0.071 0.000 0.799 309 A HN 0.560 nan 8.150 nan 0.000 0.458 310 M N 0.357 119.802 119.600 -0.259 0.000 2.399 310 M HA -0.159 4.322 4.480 0.002 0.000 0.191 310 M C -0.001 176.001 176.300 -0.497 0.000 0.732 310 M CA 0.878 55.758 55.300 -0.701 0.000 0.512 310 M CB -2.468 29.524 32.600 -1.014 0.000 1.191 310 M HN 0.659 nan 8.290 nan 0.000 0.894 311 T N -2.697 111.809 114.554 -0.080 0.000 2.865 311 T HA 0.937 5.288 4.350 0.002 0.000 0.294 311 T C -0.620 174.216 174.700 0.226 0.000 1.119 311 T CA -0.721 61.418 62.100 0.064 0.000 1.007 311 T CB 2.967 71.811 68.868 -0.039 0.000 1.225 311 T HN 0.579 nan 8.240 nan 0.000 0.515 312 H N -1.088 118.018 119.070 0.061 0.000 2.948 312 H HA 0.758 5.316 4.556 0.002 0.000 0.315 312 H C -1.354 173.986 175.328 0.019 0.000 1.360 312 H CA -0.610 55.468 56.048 0.049 0.000 1.125 312 H CB 1.293 31.099 29.762 0.074 0.000 1.844 312 H HN 1.062 nan 8.280 nan 0.000 0.529 313 T N -1.126 113.402 114.554 -0.043 0.000 2.838 313 T HA 0.657 5.009 4.350 0.002 0.000 0.292 313 T C -0.541 174.190 174.700 0.052 0.000 1.113 313 T CA -0.459 61.582 62.100 -0.097 0.000 1.008 313 T CB 1.608 70.443 68.868 -0.056 0.000 1.259 313 T HN 1.075 nan 8.240 nan 0.000 0.520 314 S N 0.039 115.751 115.700 0.020 0.000 2.556 314 S HA 0.779 5.251 4.470 0.002 0.000 0.271 314 S C -1.075 173.515 174.600 -0.016 0.000 1.135 314 S CA -0.676 57.533 58.200 0.015 0.000 0.858 314 S CB 2.166 65.388 63.200 0.036 0.000 1.114 314 S HN 1.393 nan 8.310 nan 0.000 0.468 315 Q N 0.718 120.481 119.800 -0.061 0.000 2.813 315 Q HA 0.612 4.953 4.340 0.002 0.000 0.338 315 Q C -1.920 174.000 176.000 -0.133 0.000 0.785 315 Q CA -1.045 54.750 55.803 -0.013 0.000 0.834 315 Q CB 0.520 29.288 28.738 0.048 0.000 1.329 315 Q HN 0.673 nan 8.270 nan 0.000 0.511 316 Y N -0.112 120.203 120.300 0.025 0.000 2.587 316 Y HA 0.547 5.098 4.550 0.003 0.000 0.337 316 Y C -0.017 175.891 175.900 0.013 0.000 1.065 316 Y CA -1.132 56.982 58.100 0.022 0.000 1.126 316 Y CB 1.643 40.118 38.460 0.025 0.000 1.279 316 Y HN 0.457 nan 8.280 nan 0.000 0.489 317 I N 1.965 122.636 120.570 0.168 0.000 2.587 317 I HA -0.132 4.039 4.170 0.002 0.000 0.284 317 I C 0.559 176.725 176.117 0.082 0.000 1.134 317 I CA 0.123 61.473 61.300 0.084 0.000 1.410 317 I CB 0.402 38.426 38.000 0.040 0.000 1.392 317 I HN 0.846 nan 8.210 nan 0.000 0.545 318 c N 3.553 122.186 118.600 0.055 0.000 2.425 318 c HA -0.126 4.445 4.570 0.002 0.000 0.277 318 c C 1.917 176.003 174.090 -0.006 0.000 1.280 318 c CA 0.373 56.722 56.329 0.034 0.000 1.744 318 c CB -0.774 41.752 42.510 0.026 0.000 1.989 318 c HN 0.874 nan 8.230 nan 0.000 0.491 319 S N 1.711 117.397 115.700 -0.024 0.000 2.573 319 S HA -0.025 4.447 4.470 0.002 0.000 0.297 319 S C -0.733 173.802 174.600 -0.108 0.000 1.280 319 S CA -0.567 57.597 58.200 -0.060 0.000 1.061 319 S CB 0.671 63.833 63.200 -0.064 0.000 0.812 319 S HN 0.398 nan 8.310 nan 0.000 0.500 320 P HA -0.017 nan 4.420 nan 0.000 0.230 320 P C 0.132 177.307 177.300 -0.207 0.000 1.158 320 P CA 0.464 63.439 63.100 -0.208 0.000 0.769 320 P CB -0.076 31.529 31.700 -0.157 0.000 0.807 321 V N 2.730 122.552 119.914 -0.152 0.000 2.287 321 V HA 0.036 4.158 4.120 0.002 0.000 0.246 321 V C 0.999 177.006 176.094 -0.146 0.000 1.165 321 V CA -0.171 62.044 62.300 -0.141 0.000 1.088 321 V CB -0.908 30.842 31.823 -0.123 0.000 1.242 321 V HN -0.005 nan 8.190 nan 0.000 0.497 322 L N 4.538 125.660 121.223 -0.168 0.000 2.455 322 L HA 0.202 4.543 4.340 0.002 0.000 0.272 322 L C 1.411 178.214 176.870 -0.112 0.000 1.174 322 L CA 0.282 55.036 54.840 -0.144 0.000 0.869 322 L CB 0.696 42.656 42.059 -0.165 0.000 1.130 322 L HN 0.711 nan 8.230 nan 0.000 0.474 323 T N -3.678 110.821 114.554 -0.091 0.000 3.040 323 T HA 0.126 4.477 4.350 0.002 0.000 0.266 323 T C 0.309 174.970 174.700 -0.065 0.000 1.005 323 T CA -0.525 61.511 62.100 -0.106 0.000 0.906 323 T CB 0.187 68.964 68.868 -0.152 0.000 1.082 323 T HN 0.452 nan 8.240 nan 0.000 0.531 324 D N 1.938 122.325 120.400 -0.022 0.000 2.478 324 D HA 0.360 5.002 4.640 0.002 0.000 0.269 324 D C -0.460 175.852 176.300 0.019 0.000 1.232 324 D CA -0.393 53.614 54.000 0.012 0.000 1.059 324 D CB 1.025 41.850 40.800 0.042 0.000 1.104 324 D HN 0.318 nan 8.370 nan 0.000 0.566 325 N N 0.056 118.784 118.700 0.047 0.000 2.431 325 N HA 0.196 4.937 4.740 0.002 0.000 0.275 325 N C -3.018 172.538 175.510 0.076 0.000 1.091 325 N CA -1.130 51.956 53.050 0.061 0.000 0.922 325 N CB 2.546 41.081 38.487 0.080 0.000 1.666 325 N HN 0.089 nan 8.380 nan 0.000 0.484 326 P HA 0.175 nan 4.420 nan 0.000 0.271 326 P C -0.923 176.405 177.300 0.046 0.000 1.244 326 P CA 0.165 63.299 63.100 0.056 0.000 0.793 326 P CB 0.948 32.681 31.700 0.054 0.000 0.984 327 R N -1.173 119.349 120.500 0.036 0.000 2.692 327 R HA 0.616 4.957 4.340 0.002 0.000 0.269 327 R C -3.070 173.250 176.300 0.033 0.000 1.030 327 R CA -2.091 54.030 56.100 0.035 0.000 0.882 327 R CB 0.436 30.746 30.300 0.016 0.000 1.250 327 R HN 0.148 nan 8.270 nan 0.000 0.465 328 P HA 0.088 nan 4.420 nan 0.000 0.275 328 P C -0.756 176.553 177.300 0.015 0.000 1.266 328 P CA -0.504 62.626 63.100 0.049 0.000 0.793 328 P CB 0.402 32.166 31.700 0.106 0.000 1.074 329 N N 0.462 119.167 118.700 0.008 0.000 2.415 329 N HA 0.023 4.765 4.740 0.002 0.000 0.248 329 N C -0.163 175.315 175.510 -0.053 0.000 1.271 329 N CA 0.255 53.293 53.050 -0.020 0.000 0.913 329 N CB -0.141 38.339 38.487 -0.012 0.000 1.129 329 N HN 0.372 nan 8.380 nan 0.000 0.444 330 D N 1.605 121.955 120.400 -0.083 0.000 2.458 330 D HA 0.124 4.766 4.640 0.002 0.000 0.243 330 D C -1.421 174.805 176.300 -0.123 0.000 1.146 330 D CA -0.444 53.474 54.000 -0.137 0.000 0.877 330 D CB 0.452 41.181 40.800 -0.119 0.000 1.176 330 D HN 0.341 nan 8.370 nan 0.000 0.461 331 P HA 0.143 nan 4.420 nan 0.000 0.302 331 P C 0.507 177.745 177.300 -0.102 0.000 1.307 331 P CA -0.171 62.861 63.100 -0.113 0.000 0.754 331 P CB 0.582 32.199 31.700 -0.139 0.000 1.298 332 T N -4.245 110.274 114.554 -0.059 0.000 3.014 332 T HA 0.256 4.607 4.350 0.002 0.000 0.250 332 T C 0.729 175.399 174.700 -0.049 0.000 1.060 332 T CA -0.012 62.057 62.100 -0.051 0.000 1.040 332 T CB -0.308 68.542 68.868 -0.030 0.000 0.971 332 T HN 0.302 nan 8.240 nan 0.000 0.497 336 K N -0.579 119.870 120.400 0.082 0.000 2.426 336 K HA 0.460 4.781 4.320 0.002 0.000 0.254 336 K C -0.045 176.577 176.600 0.037 0.000 0.936 336 K CA -0.775 55.543 56.287 0.051 0.000 0.801 336 K CB 2.059 34.573 32.500 0.023 0.000 1.139 336 K HN 0.449 nan 8.250 nan 0.000 0.424 337 c N 1.644 120.273 118.600 0.048 0.000 2.504 337 c HA 0.035 4.607 4.570 0.002 0.000 0.279 337 c C 1.024 175.208 174.090 0.156 0.000 1.358 337 c CA 0.232 56.617 56.329 0.093 0.000 1.747 337 c CB -0.749 41.799 42.510 0.062 0.000 2.037 337 c HN 0.857 nan 8.230 nan 0.000 0.503 338 N N -0.031 118.734 118.700 0.108 0.000 2.305 338 N HA 0.175 4.916 4.740 0.002 0.000 0.248 338 N C -1.304 174.264 175.510 0.096 0.000 1.290 338 N CA 0.062 53.214 53.050 0.169 0.000 0.873 338 N CB 0.566 39.112 38.487 0.099 0.000 1.261 338 N HN 0.422 nan 8.380 nan 0.000 0.504 339 D N 0.221 120.518 120.400 -0.172 0.000 2.655 339 D HA 0.206 4.847 4.640 0.002 0.000 0.229 339 D C -2.882 172.866 176.300 -0.921 0.000 1.229 339 D CA -1.249 52.531 54.000 -0.367 0.000 0.807 339 D CB 2.915 43.579 40.800 -0.227 0.000 1.514 339 D HN -0.153 nan 8.370 nan 0.000 0.444 340 P HA -0.003 nan 4.420 nan 0.000 0.268 340 P C -0.772 176.280 177.300 -0.413 0.000 1.204 340 P CA -0.000 62.644 63.100 -0.760 0.000 0.768 340 P CB 0.328 31.782 31.700 -0.410 0.000 0.842 341 Y N 6.502 126.597 120.300 -0.342 0.000 2.393 341 Y HA 0.247 4.798 4.550 0.002 0.000 0.338 341 Y C -1.832 173.970 175.900 -0.163 0.000 1.029 341 Y CA -1.823 56.151 58.100 -0.211 0.000 1.239 341 Y CB 0.674 39.046 38.460 -0.145 0.000 1.170 341 Y HN 0.343 nan 8.280 nan 0.000 0.515 342 P HA 0.378 nan 4.420 nan 0.000 0.282 342 P C 0.068 177.266 177.300 -0.170 0.000 1.287 342 P CA 0.572 63.481 63.100 -0.319 0.000 0.792 342 P CB 1.797 33.280 31.700 -0.361 0.000 1.163 343 G N -0.799 107.941 108.800 -0.099 0.000 2.480 343 G HA2 -0.123 3.839 3.960 0.002 0.000 0.193 343 G HA3 -0.123 3.839 3.960 0.002 0.000 0.193 343 G C -0.073 174.826 174.900 -0.002 0.000 1.004 343 G CA -0.380 44.704 45.100 -0.028 0.000 0.696 343 G HN 0.611 nan 8.290 nan 0.000 0.478 344 N N 1.039 119.738 118.700 -0.003 0.000 2.519 344 N HA 0.351 5.092 4.740 0.002 0.000 0.291 344 N C -1.646 173.870 175.510 0.010 0.000 1.107 344 N CA -0.572 52.487 53.050 0.014 0.000 0.904 344 N CB 1.527 40.034 38.487 0.033 0.000 1.500 344 N HN 0.161 nan 8.380 nan 0.000 0.510 345 N N 0.569 119.282 118.700 0.023 0.000 2.443 345 N HA 0.314 5.055 4.740 0.002 0.000 0.293 345 N C -0.161 175.394 175.510 0.074 0.000 1.159 345 N CA -0.347 52.733 53.050 0.050 0.000 0.904 345 N CB 0.777 39.304 38.487 0.068 0.000 1.214 345 N HN 0.488 nan 8.380 nan 0.000 0.513 346 N N -0.106 118.662 118.700 0.113 0.000 2.707 346 N HA -0.258 4.484 4.740 0.002 0.000 0.253 346 N C -1.043 174.508 175.510 0.069 0.000 0.998 346 N CA 0.512 53.616 53.050 0.090 0.000 0.751 346 N CB -0.713 37.818 38.487 0.074 0.000 0.920 346 N HN 0.536 nan 8.380 nan 0.000 0.539 347 N N -0.885 117.859 118.700 0.074 0.000 3.185 347 N HA 0.758 5.499 4.740 0.002 0.000 0.238 347 N C -0.688 174.873 175.510 0.086 0.000 1.451 347 N CA 0.446 53.542 53.050 0.077 0.000 0.888 347 N CB 1.661 40.188 38.487 0.066 0.000 1.413 347 N HN 0.286 nan 8.380 nan 0.000 0.511 348 G N -0.804 108.052 108.800 0.094 0.000 2.324 348 G HA2 0.448 4.409 3.960 0.002 0.000 0.293 348 G HA3 0.448 4.409 3.960 0.002 0.000 0.293 348 G C -2.097 172.866 174.900 0.104 0.000 1.297 348 G CA 0.101 45.255 45.100 0.090 0.000 0.853 348 G HN 0.887 nan 8.290 nan 0.000 0.535 349 V N -0.156 119.798 119.914 0.066 0.000 2.932 349 V HA 0.738 4.860 4.120 0.002 0.000 0.307 349 V C -0.108 175.895 176.094 -0.151 0.000 1.147 349 V CA -0.864 61.461 62.300 0.042 0.000 0.951 349 V CB 1.840 33.763 31.823 0.166 0.000 1.031 349 V HN 1.054 nan 8.190 nan 0.000 0.426 350 K N 3.568 123.618 120.400 -0.584 0.000 2.451 350 K HA 0.551 4.873 4.320 0.002 0.000 0.280 350 K C 0.058 176.554 176.600 -0.174 0.000 1.020 350 K CA 0.880 56.861 56.287 -0.510 0.000 1.008 350 K CB 0.648 32.577 32.500 -0.951 0.000 0.917 350 K HN 1.007 nan 8.250 nan 0.000 0.478 351 G N 2.461 111.233 108.800 -0.046 0.000 2.921 351 G HA2 0.694 4.656 3.960 0.002 0.000 0.291 351 G HA3 0.694 4.656 3.960 0.002 0.000 0.291 351 G C -1.517 173.459 174.900 0.126 0.000 1.370 351 G CA -0.821 44.320 45.100 0.068 0.000 0.847 351 G HN 0.654 nan 8.290 nan 0.000 0.532 352 F N -1.497 118.411 119.950 -0.070 0.000 2.985 352 F HA 0.877 5.406 4.527 0.002 0.000 0.322 352 F C -0.494 175.248 175.800 -0.096 0.000 1.187 352 F CA -0.845 57.097 58.000 -0.097 0.000 0.910 352 F CB 1.521 40.440 39.000 -0.135 0.000 1.411 352 F HN 1.228 nan 8.300 nan 0.000 0.492 353 S N -0.653 114.869 115.700 -0.297 0.000 2.595 353 S HA 0.642 5.113 4.470 0.002 0.000 0.270 353 S C -2.479 172.056 174.600 -0.109 0.000 1.145 353 S CA -0.809 57.219 58.200 -0.287 0.000 0.825 353 S CB 1.321 64.427 63.200 -0.156 0.000 1.107 353 S HN 0.851 nan 8.310 nan 0.000 0.461 354 Y N 0.910 121.283 120.300 0.121 0.000 2.338 354 Y HA 0.548 5.100 4.550 0.002 0.000 0.328 354 Y C -0.504 175.487 175.900 0.152 0.000 0.965 354 Y CA -0.714 57.411 58.100 0.042 0.000 1.208 354 Y CB 1.560 40.017 38.460 -0.005 0.000 1.132 354 Y HN 0.594 nan 8.280 nan 0.000 0.469 355 L N 4.250 125.671 121.223 0.329 0.000 2.272 355 L HA 0.404 4.745 4.340 0.002 0.000 0.284 355 L C -0.512 176.512 176.870 0.258 0.000 1.045 355 L CA -0.178 54.810 54.840 0.248 0.000 0.842 355 L CB 0.821 42.995 42.059 0.193 0.000 1.224 355 L HN 0.554 nan 8.230 nan 0.000 0.430 356 D N 2.780 123.303 120.400 0.205 0.000 2.968 356 D HA 0.389 5.031 4.640 0.002 0.000 0.301 356 D C 0.711 177.082 176.300 0.119 0.000 1.226 356 D CA 0.629 54.733 54.000 0.173 0.000 0.746 356 D CB 0.674 41.587 40.800 0.190 0.000 1.278 356 D HN 0.624 nan 8.370 nan 0.000 0.544 357 G N 0.184 109.040 108.800 0.092 0.000 2.622 357 G HA2 -0.378 3.583 3.960 0.002 0.000 0.307 357 G HA3 -0.378 3.583 3.960 0.002 0.000 0.307 357 G C 1.421 176.352 174.900 0.051 0.000 1.226 357 G CA 1.284 46.421 45.100 0.062 0.000 0.997 357 G HN 0.996 nan 8.290 nan 0.000 0.551 358 V N -1.396 118.543 119.914 0.041 0.000 2.759 358 V HA 0.094 4.216 4.120 0.002 0.000 0.256 358 V C 1.701 177.822 176.094 0.045 0.000 1.080 358 V CA 2.637 64.953 62.300 0.026 0.000 1.101 358 V CB -0.534 31.304 31.823 0.024 0.000 0.698 358 V HN 0.713 nan 8.190 nan 0.000 0.477 359 N N 1.156 119.910 118.700 0.090 0.000 2.843 359 N HA 0.102 4.843 4.740 0.002 0.000 0.284 359 N C -0.246 175.408 175.510 0.240 0.000 1.274 359 N CA 0.178 53.324 53.050 0.160 0.000 1.045 359 N CB -0.684 37.876 38.487 0.121 0.000 1.370 359 N HN 0.566 nan 8.380 nan 0.000 0.525 360 T N 0.390 115.042 114.554 0.163 0.000 2.771 360 T HA 0.355 4.706 4.350 0.002 0.000 0.281 360 T C -0.958 173.834 174.700 0.152 0.000 0.982 360 T CA -0.216 61.995 62.100 0.186 0.000 0.978 360 T CB 0.542 69.458 68.868 0.080 0.000 0.930 360 T HN 0.187 nan 8.240 nan 0.000 0.447 361 W N 3.097 124.485 121.300 0.147 0.000 2.839 361 W HA 0.627 5.288 4.660 0.002 0.000 0.334 361 W C -1.007 175.516 176.519 0.006 0.000 1.064 361 W CA -0.803 56.631 57.345 0.147 0.000 1.236 361 W CB 1.178 30.858 29.460 0.366 0.000 1.405 361 W HN 0.346 nan 8.180 nan 0.000 0.478 362 L N 3.171 124.450 121.223 0.093 0.000 2.317 362 L HA 0.868 5.209 4.340 0.002 0.000 0.281 362 L C 0.674 177.363 176.870 -0.302 0.000 1.024 362 L CA -0.929 53.815 54.840 -0.161 0.000 0.810 362 L CB 1.309 43.275 42.059 -0.155 0.000 1.240 362 L HN 0.565 nan 8.230 nan 0.000 0.427 363 G N 2.147 110.578 108.800 -0.616 0.000 2.400 363 G HA2 0.821 4.783 3.960 0.002 0.000 0.333 363 G HA3 0.821 4.783 3.960 0.002 0.000 0.333 363 G C -1.073 173.482 174.900 -0.575 0.000 1.143 363 G CA -0.494 44.224 45.100 -0.636 0.000 0.914 363 G HN 0.777 nan 8.290 nan 0.000 0.480 364 R N -0.696 119.274 120.500 -0.883 0.000 2.753 364 R HA 0.497 4.839 4.340 0.002 0.000 0.272 364 R C -0.483 175.343 176.300 -0.790 0.000 1.034 364 R CA -0.777 54.941 56.100 -0.637 0.000 0.869 364 R CB 0.240 30.337 30.300 -0.339 0.000 1.264 364 R HN 0.682 nan 8.270 nan 0.000 0.481 365 T N -0.385 113.973 114.554 -0.326 0.000 2.900 365 T HA 0.257 4.609 4.350 0.002 0.000 0.307 365 T C 1.473 176.097 174.700 -0.126 0.000 1.065 365 T CA -0.619 61.411 62.100 -0.117 0.000 1.105 365 T CB 0.594 69.503 68.868 0.069 0.000 0.979 365 T HN 0.554 nan 8.240 nan 0.000 0.544 366 I N 0.727 121.261 120.570 -0.060 0.000 2.277 366 I HA -0.031 4.140 4.170 0.002 0.000 0.243 366 I C 1.999 178.100 176.117 -0.027 0.000 1.094 366 I CA 0.511 61.780 61.300 -0.052 0.000 1.393 366 I CB -0.338 37.647 38.000 -0.026 0.000 1.078 366 I HN 0.720 nan 8.210 nan 0.000 0.417 367 S N 1.498 117.200 115.700 0.003 0.000 2.560 367 S HA 0.072 4.543 4.470 0.002 0.000 0.284 367 S C 1.039 175.651 174.600 0.021 0.000 1.327 367 S CA -0.409 57.802 58.200 0.019 0.000 1.055 367 S CB 0.587 63.819 63.200 0.053 0.000 0.868 367 S HN 0.342 nan 8.310 nan 0.000 0.506 368 I N 1.826 122.407 120.570 0.018 0.000 3.860 368 I HA 0.367 4.538 4.170 0.002 0.000 0.319 368 I C 1.464 177.604 176.117 0.037 0.000 1.279 368 I CA 0.388 61.699 61.300 0.017 0.000 1.220 368 I CB -0.217 37.786 38.000 0.006 0.000 1.027 368 I HN 0.553 nan 8.210 nan 0.000 0.428 369 A N 1.096 123.947 122.820 0.051 0.000 1.993 369 A HA 0.353 4.674 4.320 0.002 0.000 0.207 369 A C 1.283 178.921 177.584 0.090 0.000 1.224 369 A CA 0.853 52.928 52.037 0.063 0.000 0.749 369 A CB -0.195 18.840 19.000 0.060 0.000 0.884 369 A HN 0.559 nan 8.150 nan 0.000 0.467 370 S N -1.528 114.247 115.700 0.125 0.000 2.732 370 S HA 0.590 5.061 4.470 0.002 0.000 0.293 370 S C -0.629 174.100 174.600 0.215 0.000 1.159 370 S CA -0.831 57.474 58.200 0.175 0.000 0.847 370 S CB 0.909 64.261 63.200 0.252 0.000 1.169 370 S HN 0.224 nan 8.310 nan 0.000 0.501 371 R N 1.224 121.878 120.500 0.257 0.000 3.688 371 R HA 0.392 4.733 4.340 0.002 0.000 0.194 371 R C -0.320 176.235 176.300 0.425 0.000 1.677 371 R CA -0.014 56.262 56.100 0.294 0.000 1.351 371 R CB -0.075 30.377 30.300 0.253 0.000 1.338 371 R HN 0.534 nan 8.270 nan 0.000 0.731 372 S N 0.826 116.713 115.700 0.310 0.000 2.557 372 S HA 0.652 5.124 4.470 0.002 0.000 0.291 372 S C 0.014 174.683 174.600 0.116 0.000 1.116 372 S CA 0.130 58.448 58.200 0.197 0.000 0.992 372 S CB 1.369 64.615 63.200 0.077 0.000 1.028 372 S HN 0.808 nan 8.310 nan 0.000 0.484 373 G N 2.720 111.577 108.800 0.096 0.000 2.888 373 G HA2 -0.118 3.843 3.960 0.002 0.000 0.441 373 G HA3 -0.118 3.843 3.960 0.002 0.000 0.441 373 G C -1.243 173.791 174.900 0.222 0.000 1.461 373 G CA 0.042 45.209 45.100 0.111 0.000 0.897 373 G HN 1.374 nan 8.290 nan 0.000 0.547 374 Y N 0.384 120.730 120.300 0.078 0.000 2.474 374 Y HA 0.532 5.084 4.550 0.002 0.000 0.326 374 Y C -0.343 175.604 175.900 0.079 0.000 1.160 374 Y CA -0.094 58.056 58.100 0.083 0.000 1.056 374 Y CB 1.565 40.103 38.460 0.130 0.000 1.330 374 Y HN 1.096 nan 8.280 nan 0.000 0.447 375 E N 4.857 124.870 120.200 -0.311 0.000 2.408 375 E HA 0.601 4.952 4.350 0.002 0.000 0.275 375 E C -1.764 174.725 176.600 -0.185 0.000 0.935 375 E CA -1.289 55.058 56.400 -0.088 0.000 0.775 375 E CB 2.373 32.036 29.700 -0.060 0.000 1.277 375 E HN 0.355 nan 8.360 nan 0.000 0.455 376 M N 2.348 121.960 119.600 0.021 0.000 2.294 376 M HA 0.462 4.944 4.480 0.002 0.000 0.335 376 M C -1.052 175.433 176.300 0.308 0.000 1.079 376 M CA -0.698 54.655 55.300 0.089 0.000 0.982 376 M CB 1.023 33.643 32.600 0.032 0.000 1.651 376 M HN 0.605 nan 8.290 nan 0.000 0.437 377 L N 2.585 123.918 121.223 0.184 0.000 2.385 377 L HA 0.509 4.850 4.340 0.002 0.000 0.273 377 L C 0.067 176.746 176.870 -0.319 0.000 0.990 377 L CA -0.712 54.103 54.840 -0.041 0.000 0.821 377 L CB 2.309 44.307 42.059 -0.101 0.000 1.279 377 L HN 0.622 nan 8.230 nan 0.000 0.412 378 K N 3.058 122.928 120.400 -0.883 0.000 2.285 378 K HA 0.439 4.761 4.320 0.002 0.000 0.286 378 K C -1.208 175.075 176.600 -0.528 0.000 1.072 378 K CA -0.340 55.206 56.287 -1.235 0.000 0.913 378 K CB 0.858 32.413 32.500 -1.575 0.000 1.067 378 K HN 0.391 nan 8.250 nan 0.000 0.479 379 V N 7.600 127.307 119.914 -0.345 0.000 2.327 379 V HA 0.238 4.359 4.120 0.002 0.000 0.272 379 V C -2.341 173.673 176.094 -0.134 0.000 1.019 379 V CA -2.098 60.085 62.300 -0.194 0.000 0.814 379 V CB 0.993 32.733 31.823 -0.138 0.000 1.040 379 V HN 0.810 nan 8.190 nan 0.000 0.440 380 P HA 0.124 nan 4.420 nan 0.000 0.264 380 P C 0.524 177.803 177.300 -0.035 0.000 1.193 380 P CA 0.476 63.537 63.100 -0.066 0.000 0.763 380 P CB 0.194 31.860 31.700 -0.056 0.000 0.810 381 N N 1.207 119.902 118.700 -0.007 0.000 2.714 381 N HA -0.265 4.476 4.740 0.002 0.000 0.250 381 N C 1.075 176.585 175.510 0.001 0.000 1.117 381 N CA 0.995 54.049 53.050 0.006 0.000 0.719 381 N CB -1.458 37.031 38.487 0.003 0.000 1.081 381 N HN 0.515 nan 8.380 nan 0.000 0.557 382 A N 0.559 123.375 122.820 -0.007 0.000 1.903 382 A HA -0.196 4.126 4.320 0.002 0.000 0.219 382 A C 2.297 179.885 177.584 0.006 0.000 1.191 382 A CA 1.872 53.901 52.037 -0.013 0.000 0.638 382 A CB -0.387 18.600 19.000 -0.023 0.000 0.823 382 A HN 0.329 nan 8.150 nan 0.000 0.451 383 L N 0.142 121.380 121.223 0.025 0.000 2.042 383 L HA -0.144 4.197 4.340 0.002 0.000 0.210 383 L C 2.422 179.312 176.870 0.033 0.000 1.076 383 L CA 2.988 57.849 54.840 0.036 0.000 0.749 383 L CB -0.536 41.553 42.059 0.049 0.000 0.893 383 L HN 0.594 nan 8.230 nan 0.000 0.432 384 T N -5.139 109.431 114.554 0.026 0.000 3.010 384 T HA 0.140 4.492 4.350 0.002 0.000 0.257 384 T C 0.432 175.141 174.700 0.014 0.000 1.020 384 T CA -0.085 62.029 62.100 0.023 0.000 0.938 384 T CB -0.169 68.713 68.868 0.023 0.000 1.049 384 T HN 0.236 nan 8.240 nan 0.000 0.522 385 D N 2.932 123.335 120.400 0.006 0.000 2.427 385 D HA 0.196 4.838 4.640 0.002 0.000 0.226 385 D C 0.168 176.462 176.300 -0.009 0.000 1.076 385 D CA -0.569 53.430 54.000 -0.003 0.000 0.849 385 D CB 1.260 42.054 40.800 -0.009 0.000 1.052 385 D HN 0.239 nan 8.370 nan 0.000 0.515 386 D N 2.593 122.990 120.400 -0.006 0.000 2.371 386 D HA -0.071 4.571 4.640 0.002 0.000 0.234 386 D C 0.472 176.757 176.300 -0.025 0.000 1.049 386 D CA 0.490 54.483 54.000 -0.011 0.000 0.907 386 D CB 0.109 40.910 40.800 0.002 0.000 0.891 386 D HN 0.336 nan 8.370 nan 0.000 0.531 387 K N -0.255 120.128 120.400 -0.028 0.000 2.483 387 K HA 0.094 4.416 4.320 0.002 0.000 0.206 387 K C -0.082 176.491 176.600 -0.044 0.000 1.086 387 K CA -0.168 56.098 56.287 -0.035 0.000 1.052 387 K CB 0.988 33.473 32.500 -0.025 0.000 0.904 387 K HN 0.113 nan 8.250 nan 0.000 0.557 388 S N 1.705 117.378 115.700 -0.045 0.000 2.537 388 S HA 0.162 4.634 4.470 0.002 0.000 0.286 388 S C 0.011 174.570 174.600 -0.069 0.000 1.299 388 S CA -0.169 58.000 58.200 -0.053 0.000 1.067 388 S CB 0.885 64.056 63.200 -0.048 0.000 0.864 388 S HN -0.019 nan 8.310 nan 0.000 0.494 389 K N 2.017 122.374 120.400 -0.072 0.000 2.395 389 K HA 0.584 4.906 4.320 0.002 0.000 0.245 389 K C -3.056 173.487 176.600 -0.095 0.000 1.017 389 K CA -2.344 53.894 56.287 -0.081 0.000 0.852 389 K CB 1.110 33.570 32.500 -0.067 0.000 1.311 389 K HN 0.302 nan 8.250 nan 0.000 0.452 390 P HA 0.128 nan 4.420 nan 0.000 0.275 390 P C 0.296 177.526 177.300 -0.117 0.000 1.228 390 P CA 0.072 63.095 63.100 -0.129 0.000 0.786 390 P CB 0.599 32.232 31.700 -0.111 0.000 0.927 391 T N -1.735 112.725 114.554 -0.156 0.000 3.003 391 T HA 0.229 4.581 4.350 0.002 0.000 0.261 391 T C 0.304 174.948 174.700 -0.093 0.000 1.003 391 T CA 0.014 62.047 62.100 -0.111 0.000 0.917 391 T CB 0.252 69.059 68.868 -0.101 0.000 1.084 391 T HN 0.461 nan 8.240 nan 0.000 0.522 395 Q N -0.257 119.812 119.800 0.448 0.000 2.281 395 Q HA 0.543 4.885 4.340 0.002 0.000 0.263 395 Q C -1.090 175.093 176.000 0.305 0.000 0.989 395 Q CA -0.533 55.514 55.803 0.406 0.000 0.852 395 Q CB 1.936 30.995 28.738 0.535 0.000 1.337 395 Q HN 0.561 nan 8.270 nan 0.000 0.418 396 T N 4.968 119.677 114.554 0.260 0.000 2.832 396 T HA 0.253 4.605 4.350 0.002 0.000 0.296 396 T C 0.910 175.792 174.700 0.303 0.000 0.968 396 T CA -0.286 61.949 62.100 0.224 0.000 1.107 396 T CB 0.462 69.431 68.868 0.168 0.000 0.916 396 T HN 0.490 nan 8.240 nan 0.000 0.517 397 I N 2.329 123.100 120.570 0.334 0.000 3.300 397 I HA 0.200 4.371 4.170 0.002 0.000 0.279 397 I C 0.458 176.805 176.117 0.383 0.000 1.172 397 I CA 0.655 62.220 61.300 0.441 0.000 1.431 397 I CB -0.089 38.225 38.000 0.524 0.000 1.240 397 I HN 0.291 nan 8.210 nan 0.000 0.453 398 V N 2.985 123.082 119.914 0.306 0.000 2.686 398 V HA 0.387 4.508 4.120 0.002 0.000 0.306 398 V C 0.025 176.195 176.094 0.128 0.000 1.065 398 V CA -0.771 61.656 62.300 0.213 0.000 0.894 398 V CB 2.751 34.721 31.823 0.245 0.000 1.004 398 V HN 0.029 nan 8.190 nan 0.000 0.424 399 L N 2.695 123.949 121.223 0.053 0.000 2.467 399 L HA 0.228 4.569 4.340 0.002 0.000 0.270 399 L C 1.700 178.555 176.870 -0.026 0.000 1.205 399 L CA 0.201 55.046 54.840 0.009 0.000 0.828 399 L CB 0.141 42.185 42.059 -0.026 0.000 1.101 399 L HN 0.787 nan 8.230 nan 0.000 0.479 400 N N 0.145 118.822 118.700 -0.038 0.000 2.585 400 N HA -0.114 4.628 4.740 0.002 0.000 0.188 400 N C 0.766 176.177 175.510 -0.164 0.000 1.102 400 N CA 0.918 53.924 53.050 -0.073 0.000 0.920 400 N CB 0.264 38.721 38.487 -0.051 0.000 0.963 400 N HN 0.790 nan 8.380 nan 0.000 0.447 401 T N -3.060 111.392 114.554 -0.171 0.000 3.206 401 T HA 0.235 4.586 4.350 0.002 0.000 0.253 401 T C -0.349 174.144 174.700 -0.345 0.000 1.042 401 T CA -0.341 61.611 62.100 -0.248 0.000 0.931 401 T CB 0.351 69.124 68.868 -0.159 0.000 1.029 401 T HN -0.047 nan 8.240 nan 0.000 0.564 402 D N 0.252 120.453 120.400 -0.332 0.000 2.671 402 D HA 0.286 4.927 4.640 0.002 0.000 0.232 402 D C -0.960 175.160 176.300 -0.301 0.000 1.114 402 D CA -0.646 53.160 54.000 -0.323 0.000 0.858 402 D CB 1.598 42.337 40.800 -0.102 0.000 1.544 402 D HN 0.328 nan 8.370 nan 0.000 0.471 403 W N 1.408 122.741 121.300 0.056 0.000 2.218 403 W HA 0.239 4.901 4.660 0.002 0.000 0.326 403 W C 1.372 177.949 176.519 0.096 0.000 1.276 403 W CA -0.270 57.114 57.345 0.066 0.000 1.210 403 W CB 0.814 30.300 29.460 0.044 0.000 1.143 403 W HN 0.278 nan 8.180 nan 0.000 0.563 404 S N 1.801 117.744 115.700 0.405 0.000 3.362 404 S HA 0.985 5.456 4.470 0.002 0.000 0.235 404 S C 0.207 174.976 174.600 0.282 0.000 1.026 404 S CA -0.147 58.239 58.200 0.309 0.000 1.257 404 S CB 1.385 64.797 63.200 0.354 0.000 1.187 404 S HN 0.906 nan 8.310 nan 0.000 0.660 405 G N -0.775 108.195 108.800 0.282 0.000 2.513 405 G HA2 0.319 4.281 3.960 0.002 0.000 0.182 405 G HA3 0.319 4.281 3.960 0.002 0.000 0.182 405 G C -1.666 173.471 174.900 0.395 0.000 1.190 405 G CA -0.766 44.506 45.100 0.287 0.000 0.987 405 G HN 0.539 nan 8.290 nan 0.000 0.479 406 Y N 1.488 121.883 120.300 0.159 0.000 2.511 406 Y HA 0.489 5.041 4.550 0.002 0.000 0.347 406 Y C 1.274 177.221 175.900 0.078 0.000 1.257 406 Y CA -0.204 57.995 58.100 0.165 0.000 1.469 406 Y CB 0.882 39.476 38.460 0.224 0.000 1.353 406 Y HN 0.864 nan 8.280 nan 0.000 0.617 407 S N -0.321 115.432 115.700 0.088 0.000 2.537 407 S HA 0.904 5.376 4.470 0.002 0.000 0.270 407 S C -0.578 173.785 174.600 -0.395 0.000 1.142 407 S CA -0.378 57.623 58.200 -0.332 0.000 0.870 407 S CB 2.012 65.162 63.200 -0.084 0.000 1.112 407 S HN 1.055 nan 8.310 nan 0.000 0.466 408 G N 0.597 108.731 108.800 -1.110 0.000 2.660 408 G HA2 0.678 4.640 3.960 0.002 0.000 0.290 408 G HA3 0.678 4.640 3.960 0.002 0.000 0.290 408 G C -0.972 173.614 174.900 -0.523 0.000 1.432 408 G CA -0.370 44.450 45.100 -0.467 0.000 0.807 408 G HN 1.414 nan 8.290 nan 0.000 0.485 409 S N -0.953 114.649 115.700 -0.163 0.000 2.608 409 S HA 0.902 5.374 4.470 0.002 0.000 0.291 409 S C -0.638 174.136 174.600 0.290 0.000 1.146 409 S CA -0.608 57.556 58.200 -0.060 0.000 1.043 409 S CB 1.387 64.524 63.200 -0.104 0.000 1.037 409 S HN 1.795 nan 8.310 nan 0.000 0.520 410 F N -1.415 118.609 119.950 0.124 0.000 2.741 410 F HA 0.803 5.331 4.527 0.002 0.000 0.311 410 F C -1.539 174.322 175.800 0.102 0.000 1.149 410 F CA -1.349 56.725 58.000 0.124 0.000 0.930 410 F CB 1.185 40.260 39.000 0.125 0.000 1.312 410 F HN 0.607 nan 8.300 nan 0.000 0.450 411 M N 1.903 121.495 119.600 -0.013 0.000 2.578 411 M HA 0.271 4.753 4.480 0.002 0.000 0.276 411 M C -1.202 175.118 176.300 0.033 0.000 1.245 411 M CA -0.657 54.537 55.300 -0.176 0.000 0.871 411 M CB 2.328 34.840 32.600 -0.148 0.000 1.722 411 M HN 0.878 nan 8.290 nan 0.000 0.473 412 D N 0.929 121.346 120.400 0.028 0.000 2.261 412 D HA 0.854 5.495 4.640 0.002 0.000 0.289 412 D C -0.658 175.651 176.300 0.014 0.000 1.162 412 D CA 0.507 54.616 54.000 0.181 0.000 1.089 412 D CB 0.980 41.917 40.800 0.229 0.000 1.162 412 D HN 0.900 nan 8.370 nan 0.000 0.521 413 A N -1.275 121.678 122.820 0.222 0.000 2.543 413 A HA 0.220 4.541 4.320 0.002 0.000 0.566 413 A C -0.614 177.047 177.584 0.129 0.000 0.505 413 A CA -0.554 51.585 52.037 0.170 0.000 0.359 413 A CB -0.688 18.398 19.000 0.143 0.000 3.106 413 A HN 0.342 nan 8.150 nan 0.000 0.489 414 E N 0.100 120.358 120.200 0.096 0.000 2.376 414 E HA 0.606 4.958 4.350 0.002 0.000 0.254 414 E C 0.841 177.466 176.600 0.042 0.000 1.213 414 E CA 0.872 57.312 56.400 0.066 0.000 0.945 414 E CB 0.635 30.364 29.700 0.050 0.000 1.057 414 E HN 2.486 nan 8.360 nan 0.000 0.479 415 G N 0.489 109.301 108.800 0.019 0.000 2.592 415 G HA2 -0.174 3.787 3.960 0.002 0.000 0.684 415 G HA3 -0.174 3.787 3.960 0.002 0.000 0.684 415 G C -0.178 174.703 174.900 -0.033 0.000 1.291 415 G CA -0.223 44.874 45.100 -0.005 0.000 0.891 415 G HN 0.395 nan 8.290 nan 0.000 0.544 416 E N -0.924 119.243 120.200 -0.055 0.000 2.474 416 E HA 0.374 4.725 4.350 0.002 0.000 0.195 416 E C 0.950 177.460 176.600 -0.150 0.000 1.039 416 E CA 0.818 57.165 56.400 -0.088 0.000 0.881 416 E CB 0.100 29.761 29.700 -0.065 0.000 0.970 416 E HN 1.077 nan 8.360 nan 0.000 0.486 417 c N -1.795 116.713 118.600 -0.153 0.000 3.241 417 c HA 0.580 5.151 4.570 0.002 0.000 0.312 417 c C -1.004 173.004 174.090 -0.138 0.000 1.350 417 c CA -1.476 54.729 56.329 -0.206 0.000 1.415 417 c CB 0.244 42.680 42.510 -0.123 0.000 1.770 417 c HN -0.010 nan 8.230 nan 0.000 0.466 418 Y N 0.929 121.196 120.300 -0.054 0.000 2.350 418 Y HA 0.535 5.086 4.550 0.002 0.000 0.340 418 Y C 0.974 176.796 175.900 -0.131 0.000 1.006 418 Y CA -0.332 57.725 58.100 -0.071 0.000 1.166 418 Y CB 0.526 38.967 38.460 -0.031 0.000 1.168 418 Y HN 0.730 nan 8.280 nan 0.000 0.502 419 R N 2.970 123.478 120.500 0.014 0.000 2.220 419 R HA 0.571 4.913 4.340 0.002 0.000 0.340 419 R C -0.262 175.874 176.300 -0.273 0.000 1.076 419 R CA -0.498 55.514 56.100 -0.147 0.000 0.920 419 R CB 0.149 30.384 30.300 -0.110 0.000 1.062 419 R HN 0.837 nan 8.270 nan 0.000 0.469 420 A N 4.175 126.733 122.820 -0.436 0.000 2.546 420 A HA 0.196 4.517 4.320 0.002 0.000 0.243 420 A C -0.316 177.026 177.584 -0.402 0.000 1.063 420 A CA -0.129 51.491 52.037 -0.695 0.000 0.757 420 A CB 0.027 18.179 19.000 -1.414 0.000 0.991 420 A HN 0.881 nan 8.150 nan 0.000 0.503 421 c N 0.874 119.229 118.600 -0.409 0.000 3.154 421 c HA 0.948 5.520 4.570 0.002 0.000 0.312 421 c C -0.599 173.262 174.090 -0.381 0.000 1.349 421 c CA -0.482 55.496 56.329 -0.584 0.000 1.518 421 c CB 1.168 42.739 42.510 -1.565 0.000 1.934 421 c HN 1.062 nan 8.230 nan 0.000 0.462 422 F N -0.405 119.286 119.950 -0.431 0.000 2.741 422 F HA 0.773 5.301 4.527 0.002 0.000 0.311 422 F C -1.382 174.377 175.800 -0.069 0.000 1.149 422 F CA -1.247 56.489 58.000 -0.441 0.000 0.930 422 F CB 0.788 39.095 39.000 -1.155 0.000 1.312 422 F HN 0.722 nan 8.300 nan 0.000 0.450 423 Y N -0.269 120.023 120.300 -0.014 0.000 2.576 423 Y HA 0.899 5.450 4.550 0.002 0.000 0.346 423 Y C -1.965 173.917 175.900 -0.031 0.000 1.018 423 Y CA -1.979 56.055 58.100 -0.110 0.000 1.050 423 Y CB 1.654 40.033 38.460 -0.134 0.000 1.280 423 Y HN 0.597 nan 8.280 nan 0.000 0.474 424 V N 1.885 121.784 119.914 -0.026 0.000 2.588 424 V HA 0.315 4.436 4.120 0.002 0.000 0.304 424 V C -0.581 175.582 176.094 0.114 0.000 1.042 424 V CA -1.015 61.223 62.300 -0.104 0.000 0.877 424 V CB 1.547 33.204 31.823 -0.276 0.000 0.996 424 V HN 0.891 nan 8.190 nan 0.000 0.425 425 E N 4.481 124.795 120.200 0.190 0.000 2.229 425 E HA 0.407 4.759 4.350 0.002 0.000 0.283 425 E C -1.203 175.484 176.600 0.144 0.000 1.030 425 E CA -0.521 55.992 56.400 0.189 0.000 0.836 425 E CB 0.931 30.768 29.700 0.229 0.000 1.068 425 E HN 0.642 nan 8.360 nan 0.000 0.401 426 L N 7.058 128.357 121.223 0.126 0.000 2.314 426 L HA 0.378 4.719 4.340 0.002 0.000 0.275 426 L C -0.040 176.918 176.870 0.146 0.000 1.068 426 L CA -0.539 54.395 54.840 0.157 0.000 0.894 426 L CB 0.359 42.510 42.059 0.154 0.000 1.275 426 L HN 0.511 nan 8.230 nan 0.000 0.432 427 I N 3.810 124.465 120.570 0.141 0.000 2.496 427 I HA 0.223 4.395 4.170 0.002 0.000 0.285 427 I C 0.266 176.420 176.117 0.063 0.000 1.080 427 I CA -0.098 61.243 61.300 0.069 0.000 1.404 427 I CB 0.359 38.355 38.000 -0.007 0.000 1.403 427 I HN 0.504 nan 8.210 nan 0.000 0.539 428 R N 4.157 124.698 120.500 0.068 0.000 2.750 428 R HA 0.777 5.118 4.340 0.002 0.000 0.281 428 R C 0.136 176.422 176.300 -0.023 0.000 0.972 428 R CA -0.461 55.678 56.100 0.065 0.000 0.912 428 R CB 1.554 31.988 30.300 0.223 0.000 1.187 428 R HN 0.908 nan 8.270 nan 0.000 0.464 429 G N 1.664 110.256 108.800 -0.347 0.000 2.466 429 G HA2 -0.230 3.732 3.960 0.002 0.000 0.218 429 G HA3 -0.230 3.732 3.960 0.002 0.000 0.218 429 G C -0.895 173.713 174.900 -0.486 0.000 1.237 429 G CA -0.752 43.954 45.100 -0.657 0.000 0.954 429 G HN 0.498 nan 8.290 nan 0.000 0.580 430 R N 1.616 121.864 120.500 -0.420 0.000 2.643 430 R HA 0.342 4.684 4.340 0.002 0.000 0.270 430 R C -1.188 174.944 176.300 -0.281 0.000 1.061 430 R CA -0.596 55.300 56.100 -0.341 0.000 1.107 430 R CB 0.993 31.120 30.300 -0.288 0.000 0.999 430 R HN 0.433 nan 8.270 nan 0.000 0.460 431 P HA 0.026 nan 4.420 nan 0.000 0.252 431 P C 0.089 177.192 177.300 -0.327 0.000 1.218 431 P CA 0.502 63.439 63.100 -0.272 0.000 0.807 431 P CB 0.531 32.113 31.700 -0.196 0.000 1.072 432 K N 0.946 121.069 120.400 -0.461 0.000 2.097 432 K HA -0.015 4.306 4.320 0.002 0.000 0.205 432 K C 0.767 177.125 176.600 -0.404 0.000 1.050 432 K CA 0.996 56.955 56.287 -0.547 0.000 0.938 432 K CB -0.180 31.599 32.500 -1.202 0.000 0.718 432 K HN 0.403 nan 8.250 nan 0.000 0.442 433 E N 2.083 122.020 120.200 -0.438 0.000 2.400 433 E HA 0.015 4.366 4.350 0.002 0.000 0.232 433 E C -0.450 175.904 176.600 -0.411 0.000 0.988 433 E CA -0.228 55.973 56.400 -0.331 0.000 0.823 433 E CB 0.598 30.114 29.700 -0.306 0.000 1.246 433 E HN 0.171 nan 8.360 nan 0.000 0.441 434 D N 1.433 121.616 120.400 -0.362 0.000 2.336 434 D HA -0.087 4.554 4.640 0.002 0.000 0.229 434 D C 0.935 176.931 176.300 -0.506 0.000 1.061 434 D CA 0.162 53.895 54.000 -0.445 0.000 0.875 434 D CB 0.190 40.759 40.800 -0.385 0.000 0.904 434 D HN 0.126 nan 8.370 nan 0.000 0.525 435 K N 0.069 120.232 120.400 -0.396 0.000 2.362 435 K HA 0.016 4.338 4.320 0.002 0.000 0.200 435 K C 0.824 177.174 176.600 -0.417 0.000 1.046 435 K CA 0.600 56.684 56.287 -0.339 0.000 0.952 435 K CB 0.260 32.644 32.500 -0.194 0.000 0.753 435 K HN 0.256 nan 8.250 nan 0.000 0.466 436 V N -3.516 116.059 119.914 -0.566 0.000 2.850 436 V HA 0.271 4.392 4.120 0.002 0.000 0.315 436 V C -0.021 175.640 176.094 -0.722 0.000 1.064 436 V CA -1.043 60.872 62.300 -0.640 0.000 0.979 436 V CB 1.156 32.284 31.823 -1.158 0.000 1.039 436 V HN 0.180 nan 8.190 nan 0.000 0.452 437 W N 1.150 122.240 121.300 -0.350 0.000 3.290 437 W HA 0.340 5.002 4.660 0.002 0.000 0.287 437 W C 0.692 177.142 176.519 -0.114 0.000 1.288 437 W CA -0.519 56.715 57.345 -0.185 0.000 1.725 437 W CB 0.305 29.735 29.460 -0.050 0.000 1.103 437 W HN 0.789 nan 8.180 nan 0.000 0.670 438 W N -0.472 120.862 121.300 0.055 0.000 2.703 438 W HA 0.785 5.446 4.660 0.003 0.000 0.359 438 W C -0.801 175.655 176.519 -0.105 0.000 1.168 438 W CA -1.037 56.296 57.345 -0.019 0.000 1.177 438 W CB 0.352 29.790 29.460 -0.036 0.000 1.434 438 W HN -0.534 nan 8.180 nan 0.000 0.618 439 T N 1.354 116.136 114.554 0.380 0.000 2.991 439 T HA 0.405 4.756 4.350 0.002 0.000 0.303 439 T C -0.863 173.998 174.700 0.268 0.000 1.015 439 T CA -0.215 62.026 62.100 0.235 0.000 1.007 439 T CB 2.142 71.022 68.868 0.019 0.000 1.034 439 T HN 0.535 nan 8.240 nan 0.000 0.446 440 S N 2.084 117.942 115.700 0.264 0.000 3.121 440 S HA 0.817 5.289 4.470 0.002 0.000 0.324 440 S C -1.757 172.872 174.600 0.050 0.000 1.192 440 S CA -0.652 57.581 58.200 0.054 0.000 0.937 440 S CB 1.192 64.300 63.200 -0.153 0.000 1.336 440 S HN 0.969 nan 8.310 nan 0.000 0.664 441 N N -0.381 118.321 118.700 0.004 0.000 3.355 441 N HA 0.337 5.079 4.740 0.002 0.000 0.238 441 N C -1.582 173.946 175.510 0.029 0.000 1.466 441 N CA -0.250 52.822 53.050 0.038 0.000 0.882 441 N CB 0.979 39.486 38.487 0.033 0.000 1.406 441 N HN 0.745 nan 8.380 nan 0.000 0.500 442 S N -0.506 115.232 115.700 0.064 0.000 2.709 442 S HA 0.813 5.284 4.470 0.002 0.000 0.302 442 S C -0.685 173.950 174.600 0.058 0.000 1.127 442 S CA -0.789 57.455 58.200 0.074 0.000 0.905 442 S CB 1.420 64.679 63.200 0.099 0.000 1.151 442 S HN 0.545 nan 8.310 nan 0.000 0.510 443 I N 0.909 121.497 120.570 0.030 0.000 2.509 443 I HA 0.667 4.839 4.170 0.002 0.000 0.293 443 I C -1.095 174.992 176.117 -0.051 0.000 1.020 443 I CA -1.129 60.111 61.300 -0.099 0.000 1.088 443 I CB 2.060 39.745 38.000 -0.526 0.000 1.267 443 I HN 0.534 nan 8.210 nan 0.000 0.430 444 V N 5.188 125.073 119.914 -0.048 0.000 2.656 444 V HA 0.807 4.929 4.120 0.002 0.000 0.307 444 V C -0.675 175.343 176.094 -0.126 0.000 1.051 444 V CA -0.029 62.236 62.300 -0.060 0.000 0.893 444 V CB 2.195 34.010 31.823 -0.014 0.000 0.999 444 V HN 0.891 nan 8.190 nan 0.000 0.426 445 S N 7.713 123.326 115.700 -0.146 0.000 2.546 445 S HA 0.837 5.309 4.470 0.002 0.000 0.274 445 S C -1.069 173.362 174.600 -0.282 0.000 1.121 445 S CA -0.930 57.160 58.200 -0.183 0.000 0.887 445 S CB 2.031 65.329 63.200 0.163 0.000 1.094 445 S HN 0.741 nan 8.310 nan 0.000 0.474 446 M N 1.247 120.445 119.600 -0.670 0.000 2.691 446 M HA 0.673 5.154 4.480 0.002 0.000 0.293 446 M C -0.978 175.003 176.300 -0.531 0.000 1.259 446 M CA -0.489 54.473 55.300 -0.563 0.000 0.827 446 M CB 1.448 33.711 32.600 -0.563 0.000 1.753 446 M HN 0.823 nan 8.290 nan 0.000 0.465 447 c N 0.149 118.474 118.600 -0.459 0.000 3.080 447 c HA 0.688 5.259 4.570 0.002 0.000 0.307 447 c C 0.397 174.276 174.090 -0.351 0.000 1.311 447 c CA -0.752 55.347 56.329 -0.383 0.000 1.533 447 c CB 2.206 44.417 42.510 -0.498 0.000 1.970 447 c HN 1.005 nan 8.230 nan 0.000 0.467 448 S N 0.938 116.351 115.700 -0.479 0.000 2.592 448 S HA 0.610 5.082 4.470 0.002 0.000 0.271 448 S C -0.354 174.025 174.600 -0.369 0.000 1.326 448 S CA -0.236 57.463 58.200 -0.835 0.000 1.024 448 S CB 1.238 63.759 63.200 -1.131 0.000 0.921 448 S HN 0.939 nan 8.310 nan 0.000 0.527 449 S N 0.050 115.504 115.700 -0.409 0.000 2.542 449 S HA 0.525 4.997 4.470 0.002 0.000 0.293 449 S C 0.868 175.269 174.600 -0.332 0.000 1.089 449 S CA -0.203 57.873 58.200 -0.207 0.000 0.961 449 S CB 1.332 64.486 63.200 -0.077 0.000 1.062 449 S HN 0.970 nan 8.310 nan 0.000 0.483 450 T N 0.321 114.729 114.554 -0.244 0.000 3.113 450 T HA 0.218 4.570 4.350 0.002 0.000 0.256 450 T C 0.410 174.941 174.700 -0.282 0.000 1.131 450 T CA 0.154 62.097 62.100 -0.261 0.000 1.074 450 T CB -0.140 68.633 68.868 -0.159 0.000 0.944 450 T HN 0.489 nan 8.240 nan 0.000 0.516 451 E N 0.982 121.055 120.200 -0.212 0.000 2.312 451 E HA 0.379 4.730 4.350 0.002 0.000 0.259 451 E C -1.003 175.450 176.600 -0.245 0.000 1.122 451 E CA -0.884 55.450 56.400 -0.111 0.000 0.922 451 E CB 0.501 30.195 29.700 -0.011 0.000 1.109 451 E HN 0.368 nan 8.360 nan 0.000 0.442 452 F N 1.209 121.174 119.950 0.025 0.000 2.318 452 F HA 0.257 4.786 4.527 0.003 0.000 0.356 452 F C 0.217 176.056 175.800 0.066 0.000 1.109 452 F CA -0.359 57.673 58.000 0.054 0.000 1.234 452 F CB 0.104 39.142 39.000 0.062 0.000 1.545 452 F HN -0.016 nan 8.300 nan 0.000 0.534 453 L N 1.704 123.026 121.223 0.165 0.000 2.417 453 L HA 0.436 4.778 4.340 0.002 0.000 0.268 453 L C 1.203 178.185 176.870 0.186 0.000 1.158 453 L CA -0.626 54.309 54.840 0.158 0.000 0.819 453 L CB 0.436 42.582 42.059 0.145 0.000 1.112 453 L HN 0.544 nan 8.230 nan 0.000 0.458 454 G N 1.419 110.310 108.800 0.152 0.000 2.594 454 G HA2 0.287 4.248 3.960 0.002 0.000 0.243 454 G HA3 0.287 4.248 3.960 0.002 0.000 0.243 454 G C -0.512 174.503 174.900 0.192 0.000 1.229 454 G CA -0.431 44.753 45.100 0.141 0.000 0.843 454 G HN 0.727 nan 8.290 nan 0.000 0.578 455 Q N -0.546 119.376 119.800 0.203 0.000 2.257 455 Q HA 0.593 4.935 4.340 0.002 0.000 0.262 455 Q C -1.440 174.732 176.000 0.287 0.000 0.997 455 Q CA -1.052 54.923 55.803 0.286 0.000 0.873 455 Q CB 2.302 31.218 28.738 0.296 0.000 1.312 455 Q HN 0.506 nan 8.270 nan 0.000 0.450 456 W N 2.033 123.398 121.300 0.109 0.000 2.992 456 W HA 0.360 5.021 4.660 0.002 0.000 0.342 456 W C -1.562 174.838 176.519 -0.199 0.000 1.176 456 W CA -1.031 56.227 57.345 -0.145 0.000 1.118 456 W CB 1.815 31.024 29.460 -0.418 0.000 1.457 456 W HN 0.880 nan 8.180 nan 0.000 0.573 457 D N 0.483 120.728 120.400 -0.259 0.000 2.198 457 D HA 0.302 4.944 4.640 0.002 0.000 0.247 457 D C -1.284 174.588 176.300 -0.714 0.000 1.010 457 D CA -0.410 53.442 54.000 -0.246 0.000 0.880 457 D CB 1.497 42.229 40.800 -0.112 0.000 1.209 457 D HN 0.355 nan 8.370 nan 0.000 0.451 458 W N 1.973 123.223 121.300 -0.083 0.000 2.416 458 W HA 0.297 4.958 4.660 0.003 0.000 0.294 458 W C -2.223 174.258 176.519 -0.063 0.000 0.966 458 W CA -1.550 55.725 57.345 -0.116 0.000 1.686 458 W CB 1.248 30.699 29.460 -0.015 0.000 1.612 458 W HN 0.172 nan 8.180 nan 0.000 0.420 459 P HA 0.072 nan 4.420 nan 0.000 0.278 459 P C 0.575 177.937 177.300 0.103 0.000 1.266 459 P CA -0.042 63.095 63.100 0.061 0.000 0.807 459 P CB 1.762 33.451 31.700 -0.018 0.000 1.094 460 D N 0.388 120.860 120.400 0.119 0.000 2.104 460 D HA -0.128 4.513 4.640 0.002 0.000 0.194 460 D C 1.443 177.815 176.300 0.121 0.000 0.994 460 D CA 2.803 56.884 54.000 0.135 0.000 0.830 460 D CB -0.666 40.230 40.800 0.160 0.000 0.959 460 D HN 0.687 nan 8.370 nan 0.000 0.452 461 G N -0.994 107.864 108.800 0.097 0.000 2.195 461 G HA2 -0.152 3.810 3.960 0.002 0.000 0.246 461 G HA3 -0.152 3.810 3.960 0.002 0.000 0.246 461 G C 0.377 175.348 174.900 0.119 0.000 0.984 461 G CA 0.475 45.625 45.100 0.084 0.000 0.633 461 G HN 0.786 nan 8.290 nan 0.000 0.525 462 A N 0.214 123.133 122.820 0.164 0.000 2.316 462 A HA 0.695 5.016 4.320 0.002 0.000 0.284 462 A C 0.371 178.059 177.584 0.173 0.000 1.115 462 A CA -0.154 52.023 52.037 0.234 0.000 0.812 462 A CB 0.554 19.764 19.000 0.351 0.000 1.064 462 A HN 0.279 nan 8.150 nan 0.000 0.489 463 K N 2.764 123.235 120.400 0.118 0.000 2.281 463 K HA 0.256 4.578 4.320 0.002 0.000 0.272 463 K C 0.427 177.085 176.600 0.097 0.000 1.048 463 K CA -0.641 55.583 56.287 -0.106 0.000 0.898 463 K CB 1.068 33.135 32.500 -0.722 0.000 1.128 463 K HN 0.605 nan 8.250 nan 0.000 0.460 464 I N 3.118 123.776 120.570 0.147 0.000 2.264 464 I HA -0.317 3.854 4.170 0.002 0.000 0.248 464 I C 2.268 178.532 176.117 0.245 0.000 1.111 464 I CA 1.786 63.227 61.300 0.234 0.000 1.382 464 I CB -0.615 37.410 38.000 0.042 0.000 1.060 464 I HN 0.729 nan 8.210 nan 0.000 0.418 465 E N 0.408 120.647 120.200 0.065 0.000 2.171 465 E HA -0.281 4.071 4.350 0.002 0.000 0.197 465 E C 2.071 178.792 176.600 0.201 0.000 0.997 465 E CA 1.536 57.975 56.400 0.065 0.000 0.810 465 E CB -0.687 28.994 29.700 -0.031 0.000 0.738 465 E HN 0.394 nan 8.360 nan 0.000 0.467 466 Y N -0.050 120.325 120.300 0.126 0.000 2.352 466 Y HA -0.052 4.499 4.550 0.002 0.000 0.292 466 Y C 1.730 177.604 175.900 -0.044 0.000 1.136 466 Y CA 0.350 58.447 58.100 -0.004 0.000 1.227 466 Y CB -0.603 37.788 38.460 -0.114 0.000 0.991 466 Y HN 0.062 nan 8.280 nan 0.000 0.545 467 F N -0.711 119.413 119.950 0.290 0.000 2.780 467 F HA 0.067 4.595 4.527 0.002 0.000 0.299 467 F C 1.041 176.961 175.800 0.201 0.000 1.146 467 F CA 0.031 58.194 58.000 0.273 0.000 1.428 467 F CB -0.284 38.965 39.000 0.415 0.000 1.115 467 F HN -0.167 nan 8.300 nan 0.000 0.583 468 L N 0.000 121.400 121.223 0.294 0.000 2.949 468 L HA 0.000 4.341 4.340 0.002 0.000 0.249 468 L CA 0.000 54.953 54.840 0.188 0.000 0.813 468 L CB 0.000 42.134 42.059 0.124 0.000 0.961 468 L HN 0.000 nan 8.230 nan 0.000 0.502