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 2qwg_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 0.000 176.570 176.519 0.085 0.000 1.175 12 W CA 0.000 57.397 57.345 0.087 0.000 1.226 12 W CB 0.000 29.481 29.460 0.035 0.000 1.126 83 D N 0.184 120.580 120.400 -0.007 0.000 2.419 83 D HA 0.448 5.090 4.640 0.002 0.000 0.234 83 D C -0.657 175.666 176.300 0.039 0.000 1.014 83 D CA -0.506 53.461 54.000 -0.054 0.000 0.919 83 D CB 1.111 41.928 40.800 0.029 0.000 1.366 83 D HN -0.182 nan 8.370 nan 0.000 0.490 84 F N 1.316 121.350 119.950 0.139 0.000 2.572 84 F HA 0.064 4.593 4.527 0.003 0.000 0.370 84 F C 1.368 177.262 175.800 0.157 0.000 1.103 84 F CA -0.241 57.856 58.000 0.162 0.000 1.286 84 F CB -0.081 38.981 39.000 0.103 0.000 1.105 84 F HN 0.143 nan 8.300 nan 0.000 0.583 85 N N 2.810 121.778 118.700 0.446 0.000 2.530 85 N HA 0.114 4.855 4.740 0.002 0.000 0.273 85 N C -1.085 174.503 175.510 0.131 0.000 1.173 85 N CA -0.118 53.092 53.050 0.267 0.000 0.967 85 N CB 0.292 38.905 38.487 0.210 0.000 1.109 85 N HN 0.414 nan 8.380 nan 0.000 0.453 86 N N 2.818 121.565 118.700 0.078 0.000 2.284 86 N HA 0.276 5.018 4.740 0.002 0.000 0.300 86 N C -0.830 174.843 175.510 0.272 0.000 1.047 86 N CA -0.485 52.591 53.050 0.043 0.000 0.821 86 N CB 1.455 39.914 38.487 -0.047 0.000 1.337 86 N HN 0.464 nan 8.380 nan 0.000 0.482 87 L N 1.843 123.388 121.223 0.536 0.000 2.451 87 L HA 0.105 4.446 4.340 0.002 0.000 0.272 87 L C 1.603 178.663 176.870 0.318 0.000 1.258 87 L CA -0.010 55.084 54.840 0.424 0.000 1.132 87 L CB -0.858 41.369 42.059 0.280 0.000 1.361 87 L HN 0.661 nan 8.230 nan 0.000 0.438 88 T N -2.466 112.222 114.554 0.223 0.000 3.044 88 T HA 0.130 4.481 4.350 0.002 0.000 0.250 88 T C 0.788 175.442 174.700 -0.077 0.000 1.081 88 T CA -0.104 62.043 62.100 0.077 0.000 1.040 88 T CB 0.229 69.130 68.868 0.054 0.000 0.962 88 T HN 0.344 nan 8.240 nan 0.000 0.506 89 K N 0.772 120.979 120.400 -0.321 0.000 2.139 89 K HA 0.663 4.984 4.320 0.002 0.000 0.243 89 K C 0.350 176.754 176.600 -0.327 0.000 0.983 89 K CA -1.048 54.926 56.287 -0.520 0.000 0.890 89 K CB 1.446 33.320 32.500 -1.044 0.000 1.090 89 K HN 0.204 nan 8.250 nan 0.000 0.445 90 G N 0.604 109.284 108.800 -0.199 0.000 2.511 90 G HA2 0.446 4.408 3.960 0.002 0.000 0.316 90 G HA3 0.446 4.408 3.960 0.002 0.000 0.316 90 G C -0.343 174.539 174.900 -0.030 0.000 1.210 90 G CA -0.953 44.126 45.100 -0.036 0.000 0.969 90 G HN 0.359 nan 8.290 nan 0.000 0.492 91 L N -0.399 120.861 121.223 0.061 0.000 2.452 91 L HA 0.181 4.523 4.340 0.002 0.000 0.267 91 L C 0.488 177.330 176.870 -0.046 0.000 1.188 91 L CA -0.683 54.176 54.840 0.032 0.000 0.821 91 L CB 0.546 42.621 42.059 0.028 0.000 1.102 91 L HN 0.368 nan 8.230 nan 0.000 0.470 92 c N 0.669 119.212 118.600 -0.095 0.000 2.595 92 c HA 0.187 4.758 4.570 0.002 0.000 0.384 92 c C 0.942 174.944 174.090 -0.146 0.000 1.289 92 c CA -0.588 55.668 56.329 -0.121 0.000 2.372 92 c CB 0.416 42.837 42.510 -0.150 0.000 2.593 92 c HN 0.696 nan 8.230 nan 0.000 0.639 93 T N 2.733 117.210 114.554 -0.129 0.000 2.834 93 T HA 0.237 4.589 4.350 0.002 0.000 0.298 93 T C -0.022 174.535 174.700 -0.238 0.000 0.966 93 T CA 0.389 62.417 62.100 -0.119 0.000 1.141 93 T CB -0.111 68.711 68.868 -0.077 0.000 0.905 93 T HN 0.367 nan 8.240 nan 0.000 0.535 94 I N 4.260 124.680 120.570 -0.250 0.000 2.287 94 I HA 0.229 4.400 4.170 0.002 0.000 0.290 94 I C 1.053 176.955 176.117 -0.358 0.000 1.069 94 I CA -0.177 60.790 61.300 -0.554 0.000 1.237 94 I CB 0.291 37.772 38.000 -0.865 0.000 1.418 94 I HN 0.713 nan 8.210 nan 0.000 0.481 95 N N 2.953 121.331 118.700 -0.537 0.000 2.322 95 N HA 0.068 4.810 4.740 0.002 0.000 0.181 95 N C -0.070 175.117 175.510 -0.539 0.000 1.088 95 N CA -0.002 52.661 53.050 -0.645 0.000 0.885 95 N CB 0.495 38.179 38.487 -1.338 0.000 1.013 95 N HN 0.706 nan 8.380 nan 0.000 0.472 96 S N -1.247 114.045 115.700 -0.680 0.000 2.669 96 S HA 0.395 4.866 4.470 0.002 0.000 0.266 96 S C -2.326 171.740 174.600 -0.890 0.000 1.149 96 S CA -1.123 56.754 58.200 -0.539 0.000 0.842 96 S CB 0.821 63.944 63.200 -0.128 0.000 1.160 96 S HN 0.175 nan 8.310 nan 0.000 0.487 97 W N 1.983 123.193 121.300 -0.149 0.000 2.739 97 W HA 0.634 5.295 4.660 0.002 0.000 0.331 97 W C 0.187 176.694 176.519 -0.020 0.000 1.049 97 W CA -0.395 56.869 57.345 -0.135 0.000 1.234 97 W CB 1.266 30.709 29.460 -0.027 0.000 1.404 97 W HN 0.875 nan 8.180 nan 0.000 0.477 98 H N 1.315 120.474 119.070 0.147 0.000 2.567 98 H HA 0.575 5.133 4.556 0.002 0.000 0.345 98 H C -0.509 174.884 175.328 0.109 0.000 1.169 98 H CA -1.169 54.962 56.048 0.140 0.000 1.227 98 H CB 1.925 31.730 29.762 0.071 0.000 1.607 98 H HN 0.448 nan 8.280 nan 0.000 0.534 99 I N 2.607 123.281 120.570 0.174 0.000 2.618 99 I HA -0.093 4.078 4.170 0.002 0.000 0.284 99 I C 0.005 176.201 176.117 0.132 0.000 1.146 99 I CA 0.191 61.436 61.300 -0.092 0.000 1.425 99 I CB -0.053 37.770 38.000 -0.295 0.000 1.383 99 I HN 0.650 nan 8.210 nan 0.000 0.562 100 Y N 6.776 126.997 120.300 -0.132 0.000 2.576 100 Y HA 0.583 5.134 4.550 0.002 0.000 0.282 100 Y C 0.753 176.664 175.900 0.018 0.000 1.139 100 Y CA 0.676 58.784 58.100 0.013 0.000 1.265 100 Y CB 0.119 38.580 38.460 0.002 0.000 1.376 100 Y HN 0.512 nan 8.280 nan 0.000 0.511 101 G N 0.645 109.437 108.800 -0.013 0.000 2.718 101 G HA2 0.512 4.474 3.960 0.002 0.000 0.295 101 G HA3 0.512 4.474 3.960 0.002 0.000 0.295 101 G C -2.019 172.956 174.900 0.125 0.000 1.421 101 G CA -0.873 44.227 45.100 -0.001 0.000 0.902 101 G HN 0.025 nan 8.290 nan 0.000 0.501 102 K N 0.445 120.935 120.400 0.150 0.000 2.571 102 K HA 0.297 4.618 4.320 0.002 0.000 0.252 102 K C -0.645 176.098 176.600 0.238 0.000 0.956 102 K CA -0.607 55.775 56.287 0.159 0.000 0.822 102 K CB 1.843 34.376 32.500 0.055 0.000 1.286 102 K HN 0.545 nan 8.250 nan 0.000 0.439 103 D N 2.527 123.118 120.400 0.318 0.000 2.389 103 D HA -0.026 4.616 4.640 0.002 0.000 0.206 103 D C -0.259 176.152 176.300 0.184 0.000 1.055 103 D CA 0.058 54.237 54.000 0.298 0.000 0.856 103 D CB 0.065 41.169 40.800 0.505 0.000 0.957 103 D HN 0.621 nan 8.370 nan 0.000 0.509 104 N N 0.489 119.285 118.700 0.161 0.000 2.710 104 N HA -0.240 4.502 4.740 0.002 0.000 0.249 104 N C 1.102 176.676 175.510 0.107 0.000 1.059 104 N CA 0.732 53.861 53.050 0.132 0.000 0.720 104 N CB -1.106 37.456 38.487 0.125 0.000 0.983 104 N HN 0.470 nan 8.380 nan 0.000 0.544 105 A N -0.040 122.838 122.820 0.096 0.000 1.883 105 A HA -0.135 4.187 4.320 0.002 0.000 0.217 105 A C 2.212 179.808 177.584 0.020 0.000 1.186 105 A CA 2.047 54.104 52.037 0.033 0.000 0.624 105 A CB -0.355 18.642 19.000 -0.005 0.000 0.822 105 A HN 0.220 nan 8.150 nan 0.000 0.444 106 V N -0.352 119.592 119.914 0.050 0.000 2.358 106 V HA -0.239 3.882 4.120 0.002 0.000 0.246 106 V C 2.583 178.822 176.094 0.242 0.000 1.047 106 V CA 2.138 64.486 62.300 0.078 0.000 1.035 106 V CB -0.871 30.998 31.823 0.076 0.000 0.658 106 V HN 0.501 nan 8.190 nan 0.000 0.452 107 R N -0.128 120.493 120.500 0.203 0.000 2.070 107 R HA -0.098 4.243 4.340 0.002 0.000 0.232 107 R C 2.300 178.683 176.300 0.139 0.000 1.138 107 R CA 1.946 58.168 56.100 0.205 0.000 0.936 107 R CB -0.441 29.952 30.300 0.155 0.000 0.839 107 R HN 0.419 nan 8.270 nan 0.000 0.429 108 I N -0.274 120.352 120.570 0.093 0.000 2.286 108 I HA -0.167 4.004 4.170 0.002 0.000 0.248 108 I C 2.321 178.454 176.117 0.026 0.000 1.115 108 I CA 1.399 62.727 61.300 0.046 0.000 1.392 108 I CB -0.506 37.513 38.000 0.032 0.000 1.065 108 I HN 0.352 nan 8.210 nan 0.000 0.418 109 G N 0.007 108.831 108.800 0.040 0.000 2.625 109 G HA2 -0.212 3.749 3.960 0.002 0.000 0.214 109 G HA3 -0.212 3.749 3.960 0.002 0.000 0.214 109 G C 1.522 176.466 174.900 0.074 0.000 1.132 109 G CA 0.138 45.247 45.100 0.015 0.000 0.782 109 G HN 0.322 nan 8.290 nan 0.000 0.538 110 E N 0.870 121.116 120.200 0.077 0.000 2.204 110 E HA -0.132 4.219 4.350 0.002 0.000 0.194 110 E C 0.326 176.825 176.600 -0.167 0.000 0.989 110 E CA 1.022 57.302 56.400 -0.200 0.000 0.824 110 E CB 0.079 29.519 29.700 -0.432 0.000 0.756 110 E HN 0.426 nan 8.360 nan 0.000 0.477 111 D N -0.182 120.165 120.400 -0.087 0.000 2.940 111 D HA 0.119 4.760 4.640 0.002 0.000 0.366 111 D C -1.473 174.804 176.300 -0.039 0.000 1.446 111 D CA -0.078 53.877 54.000 -0.074 0.000 0.780 111 D CB 0.177 40.921 40.800 -0.093 0.000 1.206 111 D HN 0.049 nan 8.370 nan 0.000 0.454 112 S N -1.137 114.545 115.700 -0.030 0.000 2.595 112 S HA 0.307 4.779 4.470 0.002 0.000 0.270 112 S C -1.246 173.329 174.600 -0.042 0.000 1.145 112 S CA -1.070 57.120 58.200 -0.016 0.000 0.825 112 S CB 1.024 64.219 63.200 -0.008 0.000 1.107 112 S HN -0.109 nan 8.310 nan 0.000 0.461 113 D N 1.638 122.013 120.400 -0.041 0.000 2.600 113 D HA 0.326 4.967 4.640 0.002 0.000 0.226 113 D C -0.319 175.834 176.300 -0.245 0.000 1.119 113 D CA 0.207 54.121 54.000 -0.143 0.000 1.051 113 D CB -0.040 40.657 40.800 -0.171 0.000 1.106 113 D HN 0.392 nan 8.370 nan 0.000 0.491 114 V N 2.102 121.894 119.914 -0.204 0.000 2.394 114 V HA 0.216 4.337 4.120 0.002 0.000 0.282 114 V C 0.793 176.722 176.094 -0.275 0.000 1.031 114 V CA -0.872 61.275 62.300 -0.255 0.000 0.881 114 V CB 1.592 33.292 31.823 -0.206 0.000 0.982 114 V HN 0.233 nan 8.190 nan 0.000 0.451 115 L N 4.554 125.581 121.223 -0.326 0.000 2.439 115 L HA 0.266 4.607 4.340 0.002 0.000 0.269 115 L C 0.085 176.793 176.870 -0.271 0.000 1.179 115 L CA -0.177 54.491 54.840 -0.286 0.000 0.828 115 L CB 0.885 42.761 42.059 -0.305 0.000 1.106 115 L HN 0.347 nan 8.230 nan 0.000 0.467 116 V N 2.033 121.818 119.914 -0.216 0.000 2.555 116 V HA 0.325 4.446 4.120 0.002 0.000 0.286 116 V C 0.560 176.571 176.094 -0.138 0.000 1.044 116 V CA 0.003 62.185 62.300 -0.196 0.000 1.026 116 V CB 1.160 32.899 31.823 -0.141 0.000 0.981 116 V HN 1.027 nan 8.190 nan 0.000 0.480 117 T N 3.558 118.042 114.554 -0.117 0.000 2.696 117 T HA 0.823 5.174 4.350 0.002 0.000 0.291 117 T C -0.599 174.087 174.700 -0.024 0.000 1.095 117 T CA -1.003 61.059 62.100 -0.062 0.000 1.026 117 T CB 2.533 71.358 68.868 -0.072 0.000 1.390 117 T HN 0.581 nan 8.240 nan 0.000 0.513 118 R N -0.724 119.779 120.500 0.006 0.000 2.780 118 R HA 0.364 4.705 4.340 0.002 0.000 0.280 118 R C -1.396 174.925 176.300 0.034 0.000 1.016 118 R CA -0.731 55.364 56.100 -0.007 0.000 0.854 118 R CB 1.003 31.273 30.300 -0.050 0.000 1.293 118 R HN 0.918 nan 8.270 nan 0.000 0.483 119 E N -0.116 120.090 120.200 0.010 0.000 2.252 119 E HA -0.154 4.197 4.350 0.002 0.000 0.218 119 E C -2.491 174.240 176.600 0.218 0.000 1.253 119 E CA 0.682 57.170 56.400 0.147 0.000 0.705 119 E CB -1.082 28.724 29.700 0.177 0.000 1.172 119 E HN 0.266 nan 8.360 nan 0.000 0.369 120 P HA 0.328 nan 4.420 nan 0.000 0.277 120 P C -0.523 176.592 177.300 -0.308 0.000 1.271 120 P CA -0.170 62.894 63.100 -0.061 0.000 0.795 120 P CB 0.719 32.339 31.700 -0.134 0.000 1.101 121 Y N -3.359 116.460 120.300 -0.801 0.000 2.895 121 Y HA 0.648 5.199 4.550 0.002 0.000 0.339 121 Y C -1.845 173.578 175.900 -0.795 0.000 1.363 121 Y CA -1.280 56.048 58.100 -1.287 0.000 1.085 121 Y CB 0.054 38.155 38.460 -0.598 0.000 1.500 121 Y HN 0.138 nan 8.280 nan 0.000 0.442 122 V N 0.834 120.448 119.914 -0.500 0.000 2.876 122 V HA 0.826 4.948 4.120 0.002 0.000 0.312 122 V C -0.832 175.037 176.094 -0.375 0.000 1.085 122 V CA -0.431 61.527 62.300 -0.571 0.000 0.945 122 V CB 1.663 32.734 31.823 -1.253 0.000 1.017 122 V HN 0.893 nan 8.190 nan 0.000 0.428 123 S N 1.481 117.074 115.700 -0.179 0.000 2.533 123 S HA 0.614 5.085 4.470 0.002 0.000 0.271 123 S C -1.039 173.644 174.600 0.138 0.000 1.143 123 S CA -0.366 57.817 58.200 -0.028 0.000 0.891 123 S CB 1.325 64.323 63.200 -0.336 0.000 1.105 123 S HN 0.850 nan 8.310 nan 0.000 0.468 124 c N 3.004 121.752 118.600 0.247 0.000 2.397 124 c HA 0.768 5.339 4.570 0.002 0.000 0.343 124 c C -0.044 174.046 174.090 0.000 0.000 1.188 124 c CA -0.660 55.795 56.329 0.211 0.000 1.992 124 c CB 0.877 43.614 42.510 0.378 0.000 2.358 124 c HN 0.871 nan 8.230 nan 0.000 0.518 125 D N 1.108 121.350 120.400 -0.263 0.000 2.442 125 D HA 0.377 5.018 4.640 0.002 0.000 0.254 125 D C -1.793 173.875 176.300 -1.053 0.000 1.069 125 D CA -1.681 51.845 54.000 -0.791 0.000 1.017 125 D CB 0.635 41.169 40.800 -0.442 0.000 1.172 125 D HN 0.139 nan 8.370 nan 0.000 0.561 126 P HA -0.056 nan 4.420 nan 0.000 0.222 126 P C 0.220 177.292 177.300 -0.380 0.000 1.147 126 P CA 1.117 63.559 63.100 -1.097 0.000 0.790 126 P CB 0.241 31.352 31.700 -0.983 0.000 0.780 127 D N -2.440 117.768 120.400 -0.320 0.000 2.469 127 D HA 0.106 4.747 4.640 0.002 0.000 0.215 127 D C 0.175 176.412 176.300 -0.104 0.000 1.154 127 D CA 0.072 53.983 54.000 -0.149 0.000 0.832 127 D CB 0.434 41.158 40.800 -0.127 0.000 1.008 127 D HN 0.154 nan 8.370 nan 0.000 0.506 128 E N -0.606 119.523 120.200 -0.118 0.000 2.388 128 E HA 0.362 4.714 4.350 0.002 0.000 0.282 128 E C -1.838 174.738 176.600 -0.040 0.000 1.026 128 E CA -0.725 55.631 56.400 -0.074 0.000 0.820 128 E CB 1.802 31.444 29.700 -0.097 0.000 1.226 128 E HN 0.039 nan 8.360 nan 0.000 0.432 129 c N 2.727 121.323 118.600 -0.006 0.000 2.382 129 c HA 0.705 5.276 4.570 0.002 0.000 0.327 129 c C -0.177 173.857 174.090 -0.093 0.000 1.250 129 c CA -0.537 55.819 56.329 0.046 0.000 1.707 129 c CB 0.542 43.183 42.510 0.218 0.000 2.272 129 c HN 0.626 nan 8.230 nan 0.000 0.506 130 R N 1.161 121.611 120.500 -0.084 0.000 2.837 130 R HA 0.647 4.988 4.340 0.002 0.000 0.271 130 R C -1.296 174.841 176.300 -0.271 0.000 0.993 130 R CA -0.642 55.279 56.100 -0.298 0.000 0.931 130 R CB 1.400 31.484 30.300 -0.361 0.000 1.206 130 R HN 0.448 nan 8.270 nan 0.000 0.474 131 F N 1.126 120.537 119.950 -0.898 0.000 2.375 131 F HA 0.394 4.923 4.527 0.002 0.000 0.333 131 F C -0.031 174.817 175.800 -1.586 0.000 1.104 131 F CA -0.681 56.609 58.000 -1.183 0.000 1.149 131 F CB 0.485 38.566 39.000 -1.531 0.000 1.190 131 F HN 0.303 nan 8.300 nan 0.000 0.533 132 Y N -0.137 119.496 120.300 -1.112 0.000 2.581 132 Y HA 0.736 5.287 4.550 0.002 0.000 0.345 132 Y C -0.162 175.383 175.900 -0.592 0.000 1.036 132 Y CA -1.165 56.377 58.100 -0.931 0.000 1.042 132 Y CB 2.060 39.665 38.460 -1.425 0.000 1.289 132 Y HN 0.716 nan 8.280 nan 0.000 0.471 133 A N 0.910 123.723 122.820 -0.011 0.000 2.522 133 A HA 0.609 4.931 4.320 0.002 0.000 0.291 133 A C -2.405 175.267 177.584 0.146 0.000 1.039 133 A CA -0.897 51.223 52.037 0.138 0.000 0.643 133 A CB 0.750 19.922 19.000 0.287 0.000 1.310 133 A HN 0.633 nan 8.150 nan 0.000 0.436 134 L N 2.131 123.432 121.223 0.131 0.000 2.270 134 L HA 0.436 4.777 4.340 0.002 0.000 0.286 134 L C 0.953 177.857 176.870 0.057 0.000 1.059 134 L CA -0.327 54.576 54.840 0.104 0.000 0.839 134 L CB 1.223 43.362 42.059 0.133 0.000 1.221 134 L HN 0.780 nan 8.230 nan 0.000 0.431 135 S N 1.928 117.642 115.700 0.023 0.000 2.584 135 S HA 0.067 4.538 4.470 0.002 0.000 0.270 135 S C 0.794 175.403 174.600 0.015 0.000 1.346 135 S CA -0.190 57.995 58.200 -0.024 0.000 1.018 135 S CB 0.864 64.029 63.200 -0.057 0.000 0.899 135 S HN 0.617 nan 8.310 nan 0.000 0.542 136 Q N 1.379 121.180 119.800 0.001 0.000 2.219 136 Q HA 0.198 4.539 4.340 0.002 0.000 0.209 136 Q C 1.035 177.074 176.000 0.065 0.000 0.854 136 Q CA 0.607 56.442 55.803 0.052 0.000 0.960 136 Q CB 0.548 29.311 28.738 0.042 0.000 1.116 136 Q HN 1.164 nan 8.270 nan 0.000 0.500 137 G N 1.932 110.740 108.800 0.013 0.000 2.272 137 G HA2 -0.248 3.713 3.960 0.002 0.000 0.280 137 G HA3 -0.248 3.713 3.960 0.002 0.000 0.280 137 G C 0.042 174.900 174.900 -0.070 0.000 1.067 137 G CA 1.036 46.131 45.100 -0.008 0.000 0.902 137 G HN 0.351 nan 8.290 nan 0.000 0.500 138 T N -1.388 113.119 114.554 -0.078 0.000 2.827 138 T HA 0.665 5.016 4.350 0.002 0.000 0.328 138 T C 0.302 174.940 174.700 -0.104 0.000 1.598 138 T CA 0.832 62.888 62.100 -0.074 0.000 1.043 138 T CB 0.941 69.807 68.868 -0.003 0.000 1.447 138 T HN 1.297 nan 8.240 nan 0.000 0.491 139 T N 1.410 115.902 114.554 -0.102 0.000 2.849 139 T HA 0.510 4.861 4.350 0.002 0.000 0.284 139 T C 1.924 176.527 174.700 -0.160 0.000 1.004 139 T CA -0.714 61.300 62.100 -0.145 0.000 1.021 139 T CB 0.428 69.222 68.868 -0.123 0.000 1.013 139 T HN 0.543 nan 8.240 nan 0.000 0.527 140 I N 0.030 120.455 120.570 -0.242 0.000 2.252 140 I HA -0.095 4.076 4.170 0.002 0.000 0.245 140 I C 2.750 178.716 176.117 -0.252 0.000 1.102 140 I CA 0.900 61.946 61.300 -0.424 0.000 1.385 140 I CB -0.332 37.319 38.000 -0.581 0.000 1.064 140 I HN 0.463 nan 8.210 nan 0.000 0.414 141 R N 1.388 121.848 120.500 -0.067 0.000 2.276 141 R HA 0.138 4.479 4.340 0.002 0.000 0.203 141 R C 0.948 177.270 176.300 0.037 0.000 1.017 141 R CA 0.163 56.292 56.100 0.049 0.000 1.010 141 R CB -0.782 29.546 30.300 0.047 0.000 0.900 141 R HN 0.317 nan 8.270 nan 0.000 0.469 142 G N 0.601 109.402 108.800 0.001 0.000 2.544 142 G HA2 -0.004 3.957 3.960 0.002 0.000 0.242 142 G HA3 -0.004 3.957 3.960 0.002 0.000 0.242 142 G C 0.528 175.437 174.900 0.016 0.000 1.247 142 G CA -0.423 44.688 45.100 0.018 0.000 0.840 142 G HN 0.098 nan 8.290 nan 0.000 0.578 143 K N 0.006 120.377 120.400 -0.049 0.000 2.209 143 K HA -0.093 4.229 4.320 0.002 0.000 0.204 143 K C 1.636 178.131 176.600 -0.174 0.000 1.048 143 K CA 0.911 57.121 56.287 -0.128 0.000 0.940 143 K CB -0.030 32.336 32.500 -0.223 0.000 0.729 143 K HN 0.578 nan 8.250 nan 0.000 0.451 144 H N 0.012 119.064 119.070 -0.031 0.000 2.563 144 H HA 0.002 4.559 4.556 0.002 0.000 0.272 144 H C 2.012 177.337 175.328 -0.005 0.000 1.005 144 H CA 1.079 57.101 56.048 -0.043 0.000 1.171 144 H CB 0.115 29.826 29.762 -0.085 0.000 1.351 144 H HN 0.254 nan 8.280 nan 0.000 0.602 145 S N 0.380 116.145 115.700 0.108 0.000 2.481 145 S HA -0.121 4.351 4.470 0.002 0.000 0.231 145 S C 1.110 175.832 174.600 0.203 0.000 0.996 145 S CA -0.084 58.192 58.200 0.127 0.000 0.942 145 S CB -0.254 62.995 63.200 0.082 0.000 0.768 145 S HN 0.192 nan 8.310 nan 0.000 0.520 146 N N 2.032 120.818 118.700 0.144 0.000 2.438 146 N HA 0.339 5.080 4.740 0.002 0.000 0.267 146 N C 1.019 176.584 175.510 0.092 0.000 1.222 146 N CA 1.260 54.381 53.050 0.119 0.000 0.930 146 N CB 0.110 38.549 38.487 -0.081 0.000 1.083 146 N HN 0.516 nan 8.380 nan 0.000 0.476 147 G N 2.075 110.943 108.800 0.115 0.000 2.201 147 G HA2 -0.291 3.670 3.960 0.002 0.000 0.212 147 G HA3 -0.291 3.670 3.960 0.002 0.000 0.212 147 G C 0.807 175.677 174.900 -0.051 0.000 0.994 147 G CA 0.454 45.565 45.100 0.019 0.000 0.644 147 G HN 0.731 nan 8.290 nan 0.000 0.508 148 T N -0.521 114.064 114.554 0.052 0.000 3.139 148 T HA 0.160 4.511 4.350 0.002 0.000 0.267 148 T C 2.125 176.818 174.700 -0.012 0.000 1.164 148 T CA 1.065 63.199 62.100 0.056 0.000 1.075 148 T CB 0.016 68.945 68.868 0.101 0.000 0.904 148 T HN 0.675 nan 8.240 nan 0.000 0.540 149 I N 0.480 120.968 120.570 -0.137 0.000 2.546 149 I HA -0.054 4.117 4.170 0.002 0.000 0.255 149 I C 0.511 176.561 176.117 -0.113 0.000 1.163 149 I CA 0.432 61.639 61.300 -0.155 0.000 1.457 149 I CB -0.121 37.753 38.000 -0.211 0.000 1.092 149 I HN 0.262 nan 8.210 nan 0.000 0.434 150 H N 2.062 121.143 119.070 0.019 0.000 2.897 150 H HA -0.001 4.556 4.556 0.002 0.000 0.347 150 H C 0.614 175.928 175.328 -0.022 0.000 1.068 150 H CA 0.251 56.294 56.048 -0.008 0.000 1.426 150 H CB 0.562 30.326 29.762 0.003 0.000 1.410 150 H HN 0.305 nan 8.280 nan 0.000 0.597 151 D N 2.371 122.814 120.400 0.071 0.000 2.162 151 D HA -0.035 4.607 4.640 0.002 0.000 0.205 151 D C 0.168 176.426 176.300 -0.071 0.000 0.964 151 D CA 1.040 55.032 54.000 -0.013 0.000 0.847 151 D CB 0.628 41.387 40.800 -0.067 0.000 0.988 151 D HN 0.411 nan 8.370 nan 0.000 0.480 152 R N 0.688 121.058 120.500 -0.217 0.000 2.435 152 R HA 0.377 4.718 4.340 0.002 0.000 0.308 152 R C -0.563 175.610 176.300 -0.212 0.000 0.975 152 R CA -0.289 55.554 56.100 -0.428 0.000 0.867 152 R CB 1.980 31.562 30.300 -1.197 0.000 1.171 152 R HN -0.015 nan 8.270 nan 0.000 0.470 153 S N 1.188 116.873 115.700 -0.024 0.000 2.697 153 S HA 0.209 4.680 4.470 0.002 0.000 0.289 153 S C 0.312 174.804 174.600 -0.180 0.000 1.149 153 S CA -0.956 57.167 58.200 -0.128 0.000 0.850 153 S CB 1.994 65.141 63.200 -0.088 0.000 1.151 153 S HN 0.469 nan 8.310 nan 0.000 0.491 154 Q N -0.465 118.989 119.800 -0.576 0.000 2.482 154 Q HA 0.206 4.548 4.340 0.002 0.000 0.209 154 Q C -0.043 175.646 176.000 -0.518 0.000 0.961 154 Q CA 0.941 56.445 55.803 -0.498 0.000 0.945 154 Q CB -0.447 28.001 28.738 -0.483 0.000 1.012 154 Q HN 0.771 nan 8.270 nan 0.000 0.515 155 Y N -0.590 119.747 120.300 0.061 0.000 2.457 155 Y HA 0.258 4.809 4.550 0.002 0.000 0.263 155 Y C 0.369 176.284 175.900 0.025 0.000 1.164 155 Y CA -0.434 57.679 58.100 0.022 0.000 1.274 155 Y CB 0.101 38.560 38.460 -0.003 0.000 1.097 155 Y HN -0.106 nan 8.280 nan 0.000 0.523 156 R N 1.078 121.632 120.500 0.089 0.000 2.528 156 R HA 0.773 5.115 4.340 0.002 0.000 0.271 156 R C -0.477 175.850 176.300 0.044 0.000 1.056 156 R CA -0.378 55.777 56.100 0.092 0.000 1.117 156 R CB 1.128 31.515 30.300 0.146 0.000 1.085 156 R HN 0.134 nan 8.270 nan 0.000 0.530 157 A N 1.522 124.358 122.820 0.027 0.000 2.594 157 A HA 0.321 4.643 4.320 0.002 0.000 0.296 157 A C -1.699 175.881 177.584 -0.007 0.000 1.061 157 A CA -0.786 51.241 52.037 -0.017 0.000 0.689 157 A CB 1.304 20.279 19.000 -0.042 0.000 1.280 157 A HN 0.532 nan 8.150 nan 0.000 0.406 158 L N 2.966 124.171 121.223 -0.030 0.000 2.319 158 L HA 0.719 5.060 4.340 0.002 0.000 0.280 158 L C -0.238 176.617 176.870 -0.025 0.000 1.099 158 L CA 0.168 55.015 54.840 0.011 0.000 0.828 158 L CB 0.006 42.080 42.059 0.026 0.000 1.150 158 L HN 0.590 nan 8.230 nan 0.000 0.442 159 I N 1.956 122.535 120.570 0.015 0.000 2.785 159 I HA 0.861 5.032 4.170 0.002 0.000 0.302 159 I C -0.427 175.661 176.117 -0.049 0.000 1.069 159 I CA -0.618 60.681 61.300 -0.002 0.000 1.045 159 I CB 2.193 40.214 38.000 0.035 0.000 1.236 159 I HN 0.657 nan 8.210 nan 0.000 0.429 160 S N 2.767 118.356 115.700 -0.186 0.000 2.599 160 S HA 0.886 5.357 4.470 0.002 0.000 0.287 160 S C -1.340 173.184 174.600 -0.128 0.000 1.105 160 S CA -0.562 57.276 58.200 -0.603 0.000 0.899 160 S CB 1.640 64.069 63.200 -1.284 0.000 1.100 160 S HN 1.063 nan 8.310 nan 0.000 0.482 161 W N -1.096 119.965 121.300 -0.399 0.000 3.066 161 W HA 0.712 5.373 4.660 0.002 0.000 0.330 161 W C -3.639 172.717 176.519 -0.272 0.000 1.253 161 W CA -2.153 55.033 57.345 -0.265 0.000 1.187 161 W CB -0.322 29.024 29.460 -0.191 0.000 1.434 161 W HN 0.507 nan 8.180 nan 0.000 0.572 162 P HA 0.039 nan 4.420 nan 0.000 0.266 162 P C -0.134 176.880 177.300 -0.476 0.000 1.195 162 P CA 0.015 62.959 63.100 -0.260 0.000 0.768 162 P CB 0.515 32.140 31.700 -0.125 0.000 0.838 163 L N 3.584 124.436 121.223 -0.619 0.000 2.615 163 L HA -0.115 4.226 4.340 0.002 0.000 0.284 163 L C 0.764 177.132 176.870 -0.837 0.000 1.237 163 L CA 1.503 55.740 54.840 -1.005 0.000 0.905 163 L CB -0.734 40.904 42.059 -0.702 0.000 1.149 163 L HN 0.546 nan 8.230 nan 0.000 0.499 164 S N 1.031 116.002 115.700 -1.216 0.000 2.981 164 S HA -0.208 4.264 4.470 0.002 0.000 0.274 164 S C 0.677 175.231 174.600 -0.076 0.000 1.297 164 S CA 1.194 59.150 58.200 -0.406 0.000 1.266 164 S CB -1.350 61.694 63.200 -0.261 0.000 1.542 164 S HN 0.777 nan 8.310 nan 0.000 0.674 165 S N 2.280 117.957 115.700 -0.039 0.000 2.652 165 S HA 0.563 5.035 4.470 0.002 0.000 0.270 165 S C -2.060 172.724 174.600 0.306 0.000 1.243 165 S CA -0.972 57.302 58.200 0.124 0.000 0.999 165 S CB 1.002 64.279 63.200 0.128 0.000 0.973 165 S HN 0.276 nan 8.310 nan 0.000 0.544 166 P HA 0.325 nan 4.420 nan 0.000 0.281 166 P C -2.901 174.035 177.300 -0.606 0.000 1.264 166 P CA -2.365 60.694 63.100 -0.068 0.000 0.824 166 P CB -0.022 31.627 31.700 -0.084 0.000 1.092 167 P HA 0.054 nan 4.420 nan 0.000 0.268 167 P C 0.106 176.960 177.300 -0.744 0.000 1.541 167 P CA 0.360 62.500 63.100 -1.601 0.000 1.093 167 P CB -0.510 29.971 31.700 -2.032 0.000 1.551 168 T N -1.011 113.234 114.554 -0.516 0.000 2.927 168 T HA 0.191 4.542 4.350 0.002 0.000 0.281 168 T C 1.115 175.553 174.700 -0.436 0.000 0.998 168 T CA -0.698 61.164 62.100 -0.396 0.000 1.019 168 T CB 0.622 69.334 68.868 -0.261 0.000 1.061 168 T HN -0.034 nan 8.240 nan 0.000 0.518 169 V N 2.937 122.484 119.914 -0.612 0.000 3.494 169 V HA -0.108 4.013 4.120 0.002 0.000 0.272 169 V C 2.184 177.973 176.094 -0.509 0.000 1.233 169 V CA 1.227 63.146 62.300 -0.634 0.000 1.205 169 V CB -2.795 28.526 31.823 -0.837 0.000 0.958 169 V HN 1.056 nan 8.190 nan 0.000 0.495 170 N N -0.396 118.309 118.700 0.008 0.000 2.645 170 N HA -0.228 4.514 4.740 0.002 0.000 0.214 170 N C 0.515 176.026 175.510 0.002 0.000 1.045 170 N CA 0.755 53.813 53.050 0.013 0.000 0.967 170 N CB -0.289 38.213 38.487 0.024 0.000 0.968 170 N HN 0.501 nan 8.380 nan 0.000 0.470 171 S N 0.424 116.087 115.700 -0.061 0.000 2.513 171 S HA 0.151 4.623 4.470 0.002 0.000 0.276 171 S C -0.041 174.536 174.600 -0.039 0.000 1.254 171 S CA -0.842 57.335 58.200 -0.039 0.000 1.053 171 S CB 1.501 64.608 63.200 -0.155 0.000 0.958 171 S HN 0.291 nan 8.310 nan 0.000 0.491 172 R N 3.115 123.596 120.500 -0.032 0.000 2.295 172 R HA 0.394 4.735 4.340 0.002 0.000 0.324 172 R C -1.263 174.980 176.300 -0.096 0.000 0.968 172 R CA -0.463 55.595 56.100 -0.070 0.000 0.837 172 R CB 0.658 30.906 30.300 -0.086 0.000 1.133 172 R HN 0.452 nan 8.270 nan 0.000 0.450 173 V N 5.513 125.363 119.914 -0.105 0.000 2.470 173 V HA 0.048 4.169 4.120 0.002 0.000 0.276 173 V C 1.020 176.987 176.094 -0.211 0.000 1.040 173 V CA -0.035 62.182 62.300 -0.139 0.000 1.008 173 V CB 1.379 33.124 31.823 -0.131 0.000 0.990 173 V HN 0.838 nan 8.190 nan 0.000 0.477 174 E N 2.791 122.850 120.200 -0.234 0.000 2.140 174 E HA 0.089 4.440 4.350 0.002 0.000 0.191 174 E C 0.476 176.666 176.600 -0.683 0.000 0.973 174 E CA 0.925 57.130 56.400 -0.325 0.000 0.829 174 E CB 0.390 30.000 29.700 -0.151 0.000 0.781 174 E HN 0.928 nan 8.360 nan 0.000 0.466 175 c N -1.083 117.186 118.600 -0.552 0.000 3.176 175 c HA 0.469 5.040 4.570 0.002 0.000 0.343 175 c C -1.008 172.914 174.090 -0.279 0.000 1.332 175 c CA -1.403 54.537 56.329 -0.648 0.000 1.200 175 c CB 0.457 42.454 42.510 -0.856 0.000 1.440 175 c HN 0.014 nan 8.230 nan 0.000 0.458 176 I N 2.455 122.923 120.570 -0.170 0.000 2.353 176 I HA 0.791 4.962 4.170 0.002 0.000 0.293 176 I C 0.866 176.913 176.117 -0.117 0.000 0.992 176 I CA 1.210 62.455 61.300 -0.092 0.000 1.268 176 I CB 0.504 38.482 38.000 -0.036 0.000 1.387 176 I HN 1.501 nan 8.210 nan 0.000 0.478 177 G N 6.473 115.198 108.800 -0.124 0.000 2.337 177 G HA2 0.111 4.072 3.960 0.002 0.000 0.298 177 G HA3 0.111 4.072 3.960 0.002 0.000 0.298 177 G C -0.986 173.847 174.900 -0.112 0.000 1.335 177 G CA -0.639 44.301 45.100 -0.267 0.000 0.875 177 G HN 0.635 nan 8.290 nan 0.000 0.579 178 W N -0.045 121.259 121.300 0.006 0.000 2.818 178 W HA 0.635 5.297 4.660 0.003 0.000 0.403 178 W C 0.048 176.588 176.519 0.034 0.000 0.991 178 W CA -0.002 57.351 57.345 0.014 0.000 1.925 178 W CB 0.329 29.789 29.460 -0.001 0.000 1.166 178 W HN 0.943 nan 8.180 nan 0.000 0.605 179 S N 1.703 117.498 115.700 0.157 0.000 2.548 179 S HA 0.557 5.028 4.470 0.002 0.000 0.278 179 S C -0.731 173.881 174.600 0.019 0.000 1.150 179 S CA 0.096 58.394 58.200 0.163 0.000 0.907 179 S CB 1.384 64.735 63.200 0.252 0.000 1.108 179 S HN 0.294 nan 8.310 nan 0.000 0.459 180 S N 2.137 117.860 115.700 0.039 0.000 2.672 180 S HA 0.881 5.352 4.470 0.002 0.000 0.271 180 S C -0.780 173.774 174.600 -0.077 0.000 1.171 180 S CA -0.256 57.947 58.200 0.006 0.000 0.817 180 S CB 1.489 64.747 63.200 0.097 0.000 1.150 180 S HN 1.148 nan 8.310 nan 0.000 0.478 181 T N -0.281 114.225 114.554 -0.080 0.000 2.802 181 T HA 0.757 5.109 4.350 0.002 0.000 0.311 181 T C -1.796 172.877 174.700 -0.046 0.000 1.405 181 T CA 0.080 62.066 62.100 -0.189 0.000 1.016 181 T CB 1.382 70.106 68.868 -0.240 0.000 1.352 181 T HN 1.574 nan 8.240 nan 0.000 0.498 182 S N 0.233 115.900 115.700 -0.054 0.000 2.558 182 S HA 0.713 5.184 4.470 0.002 0.000 0.277 182 S C -1.492 173.100 174.600 -0.014 0.000 1.143 182 S CA -0.222 57.972 58.200 -0.009 0.000 0.865 182 S CB 0.219 63.407 63.200 -0.021 0.000 1.102 182 S HN 1.555 nan 8.310 nan 0.000 0.454 183 c N 2.721 121.351 118.600 0.050 0.000 3.284 183 c HA 0.681 5.252 4.570 0.002 0.000 0.338 183 c C -1.102 173.113 174.090 0.209 0.000 1.237 183 c CA -0.877 55.531 56.329 0.133 0.000 1.276 183 c CB 0.864 43.459 42.510 0.143 0.000 1.601 183 c HN 1.002 nan 8.230 nan 0.000 0.494 184 H N 1.568 120.763 119.070 0.209 0.000 2.458 184 H HA 0.362 4.919 4.556 0.002 0.000 0.330 184 H C -0.035 175.527 175.328 0.390 0.000 1.111 184 H CA 0.616 56.781 56.048 0.195 0.000 1.245 184 H CB 1.995 31.733 29.762 -0.040 0.000 1.456 184 H HN 0.958 nan 8.280 nan 0.000 0.488 185 D N 2.029 122.677 120.400 0.412 0.000 2.349 185 D HA 0.127 4.768 4.640 0.002 0.000 0.214 185 D C 1.417 178.168 176.300 0.751 0.000 1.063 185 D CA 0.622 54.950 54.000 0.546 0.000 0.847 185 D CB 0.550 41.614 40.800 0.441 0.000 0.933 185 D HN 0.852 nan 8.370 nan 0.000 0.513 186 G N 0.441 109.798 108.800 0.928 0.000 2.376 186 G HA2 -0.296 3.665 3.960 0.002 0.000 0.208 186 G HA3 -0.296 3.665 3.960 0.002 0.000 0.208 186 G C 1.221 176.411 174.900 0.483 0.000 1.032 186 G CA 0.169 45.726 45.100 0.762 0.000 0.641 186 G HN 0.364 nan 8.290 nan 0.000 0.503 187 K N -0.497 120.112 120.400 0.348 0.000 2.172 187 K HA 0.399 4.721 4.320 0.002 0.000 0.203 187 K C 0.936 177.529 176.600 -0.011 0.000 1.040 187 K CA 1.369 57.731 56.287 0.125 0.000 0.974 187 K CB 0.450 32.947 32.500 -0.005 0.000 0.857 187 K HN 0.319 nan 8.250 nan 0.000 0.464 188 T N -0.713 113.628 114.554 -0.354 0.000 2.739 188 T HA 0.284 4.635 4.350 0.002 0.000 0.303 188 T C -1.840 172.276 174.700 -0.974 0.000 1.389 188 T CA -0.818 60.841 62.100 -0.735 0.000 1.001 188 T CB 1.612 70.132 68.868 -0.581 0.000 1.436 188 T HN 0.093 nan 8.240 nan 0.000 0.500 189 R N 1.805 121.899 120.500 -0.676 0.000 2.428 189 R HA 0.697 5.038 4.340 0.002 0.000 0.294 189 R C -0.519 175.720 176.300 -0.102 0.000 1.000 189 R CA -0.624 55.293 56.100 -0.305 0.000 0.960 189 R CB 1.077 31.330 30.300 -0.078 0.000 1.076 189 R HN 0.700 nan 8.270 nan 0.000 0.475 190 M N 3.060 122.715 119.600 0.092 0.000 2.227 190 M HA 0.340 4.822 4.480 0.002 0.000 0.335 190 M C -1.470 174.889 176.300 0.098 0.000 1.053 190 M CA -0.177 55.236 55.300 0.188 0.000 0.973 190 M CB 1.865 34.591 32.600 0.209 0.000 1.623 190 M HN 0.580 nan 8.290 nan 0.000 0.434 191 S N 5.553 121.323 115.700 0.117 0.000 2.521 191 S HA 0.719 5.190 4.470 0.002 0.000 0.295 191 S C -0.907 173.741 174.600 0.080 0.000 1.098 191 S CA -0.672 57.568 58.200 0.068 0.000 0.999 191 S CB 1.543 64.753 63.200 0.018 0.000 1.034 191 S HN 0.711 nan 8.310 nan 0.000 0.483 192 I N 1.870 122.454 120.570 0.024 0.000 2.466 192 I HA 0.477 4.648 4.170 0.002 0.000 0.289 192 I C -0.978 175.146 176.117 0.011 0.000 1.026 192 I CA -0.449 60.872 61.300 0.036 0.000 1.078 192 I CB 1.704 39.694 38.000 -0.018 0.000 1.249 192 I HN 0.500 nan 8.210 nan 0.000 0.429 193 c N 6.666 125.278 118.600 0.020 0.000 2.547 193 c HA 0.632 5.203 4.570 0.002 0.000 0.313 193 c C -0.089 173.920 174.090 -0.135 0.000 1.191 193 c CA -0.603 55.684 56.329 -0.070 0.000 1.474 193 c CB 1.414 43.865 42.510 -0.099 0.000 2.081 193 c HN 0.550 nan 8.230 nan 0.000 0.476 194 I N 3.157 123.541 120.570 -0.311 0.000 2.441 194 I HA 0.630 4.802 4.170 0.002 0.000 0.295 194 I C 0.295 175.782 176.117 -1.051 0.000 0.994 194 I CA 0.390 61.376 61.300 -0.523 0.000 1.144 194 I CB 1.803 39.499 38.000 -0.506 0.000 1.314 194 I HN 0.829 nan 8.210 nan 0.000 0.445 195 S N 3.621 118.815 115.700 -0.843 0.000 2.685 195 S HA 1.018 5.489 4.470 0.002 0.000 0.282 195 S C -0.454 173.991 174.600 -0.258 0.000 1.159 195 S CA -0.274 57.399 58.200 -0.878 0.000 0.833 195 S CB 2.235 65.189 63.200 -0.410 0.000 1.151 195 S HN 1.335 nan 8.310 nan 0.000 0.485 196 G N 0.303 109.216 108.800 0.188 0.000 2.355 196 G HA2 0.282 4.244 3.960 0.002 0.000 0.619 196 G HA3 0.282 4.244 3.960 0.002 0.000 0.619 196 G C -3.519 171.611 174.900 0.382 0.000 1.337 196 G CA -0.372 44.871 45.100 0.238 0.000 0.993 196 G HN 0.764 nan 8.290 nan 0.000 0.599 197 P HA 0.232 nan 4.420 nan 0.000 0.274 197 P C 0.534 177.880 177.300 0.076 0.000 1.256 197 P CA -0.355 62.793 63.100 0.080 0.000 0.795 197 P CB 0.676 32.395 31.700 0.032 0.000 1.038 198 N N 1.148 119.834 118.700 -0.024 0.000 2.094 198 N HA -0.182 4.559 4.740 0.002 0.000 0.191 198 N C 1.134 176.636 175.510 -0.014 0.000 1.023 198 N CA 1.672 54.692 53.050 -0.049 0.000 0.857 198 N CB -0.916 37.513 38.487 -0.095 0.000 1.013 198 N HN 0.576 nan 8.380 nan 0.000 0.426 199 N N -0.855 117.839 118.700 -0.011 0.000 2.268 199 N HA 0.050 4.791 4.740 0.002 0.000 0.204 199 N C -0.275 175.233 175.510 -0.004 0.000 1.124 199 N CA 0.136 53.178 53.050 -0.014 0.000 0.838 199 N CB 0.100 38.578 38.487 -0.016 0.000 0.994 199 N HN -0.047 nan 8.380 nan 0.000 0.489 200 N N -0.265 118.445 118.700 0.017 0.000 2.527 200 N HA 0.270 5.011 4.740 0.002 0.000 0.279 200 N C -1.111 174.415 175.510 0.028 0.000 1.571 200 N CA -0.157 52.901 53.050 0.014 0.000 0.858 200 N CB 0.970 39.466 38.487 0.014 0.000 1.422 200 N HN 0.351 nan 8.380 nan 0.000 0.491 201 A N 0.479 123.327 122.820 0.046 0.000 2.313 201 A HA 0.715 5.036 4.320 0.002 0.000 0.261 201 A C 0.327 177.874 177.584 -0.062 0.000 1.090 201 A CA -0.016 52.048 52.037 0.045 0.000 0.807 201 A CB 0.340 19.444 19.000 0.172 0.000 1.055 201 A HN 0.326 nan 8.150 nan 0.000 0.492 202 S N -0.794 114.837 115.700 -0.115 0.000 2.533 202 S HA 0.710 5.181 4.470 0.002 0.000 0.271 202 S C -0.582 173.930 174.600 -0.146 0.000 1.143 202 S CA -0.122 58.007 58.200 -0.117 0.000 0.891 202 S CB 1.228 64.384 63.200 -0.072 0.000 1.105 202 S HN 1.934 nan 8.310 nan 0.000 0.468 203 A N 1.467 124.216 122.820 -0.119 0.000 2.310 203 A HA 0.826 5.147 4.320 0.002 0.000 0.299 203 A C -0.090 177.473 177.584 -0.035 0.000 1.147 203 A CA -0.732 51.265 52.037 -0.067 0.000 0.818 203 A CB 0.983 19.977 19.000 -0.010 0.000 1.096 203 A HN 1.921 nan 8.150 nan 0.000 0.495 204 V N 3.584 123.511 119.914 0.022 0.000 2.483 204 V HA 0.640 4.761 4.120 0.002 0.000 0.297 204 V C -1.259 174.912 176.094 0.130 0.000 1.027 204 V CA -0.645 61.679 62.300 0.041 0.000 0.855 204 V CB 1.022 32.869 31.823 0.039 0.000 0.995 204 V HN 0.639 nan 8.190 nan 0.000 0.424 205 I N 7.757 128.327 120.570 -0.000 0.000 2.312 205 I HA 0.461 4.632 4.170 0.002 0.000 0.291 205 I C -0.471 175.645 176.117 -0.002 0.000 1.031 205 I CA 0.209 61.493 61.300 -0.026 0.000 1.293 205 I CB 0.905 38.752 38.000 -0.254 0.000 1.403 205 I HN 0.613 nan 8.210 nan 0.000 0.484 206 W N 6.931 128.204 121.300 -0.045 0.000 2.496 206 W HA 0.537 5.198 4.660 0.002 0.000 0.327 206 W C -0.710 175.862 176.519 0.088 0.000 1.086 206 W CA -0.577 56.777 57.345 0.015 0.000 1.222 206 W CB 0.890 30.351 29.460 0.000 0.000 1.304 206 W HN 0.290 nan 8.180 nan 0.000 0.547 207 Y N 3.325 123.707 120.300 0.137 0.000 2.396 207 Y HA 0.234 4.786 4.550 0.002 0.000 0.332 207 Y C 0.370 176.319 175.900 0.081 0.000 1.034 207 Y CA -1.488 56.660 58.100 0.079 0.000 1.057 207 Y CB 1.245 39.727 38.460 0.037 0.000 1.220 207 Y HN 0.598 nan 8.280 nan 0.000 0.440 208 N N 3.977 122.444 118.700 -0.388 0.000 2.754 208 N HA -0.255 4.486 4.740 0.002 0.000 0.248 208 N C -0.197 175.303 175.510 -0.016 0.000 1.093 208 N CA 1.595 54.489 53.050 -0.260 0.000 0.699 208 N CB -0.673 37.664 38.487 -0.248 0.000 1.016 208 N HN 0.919 nan 8.380 nan 0.000 0.552 209 R N -2.764 117.793 120.500 0.095 0.000 3.875 209 R HA -0.245 4.096 4.340 0.002 0.000 0.321 209 R C -0.500 176.068 176.300 0.446 0.000 1.196 209 R CA 1.505 57.758 56.100 0.256 0.000 0.868 209 R CB -1.634 28.739 30.300 0.122 0.000 1.333 209 R HN 0.514 nan 8.270 nan 0.000 0.522 210 R N 0.514 121.197 120.500 0.305 0.000 2.750 210 R HA 0.398 4.739 4.340 0.002 0.000 0.281 210 R C -2.499 173.563 176.300 -0.396 0.000 0.972 210 R CA -2.089 54.009 56.100 -0.003 0.000 0.912 210 R CB 2.093 32.382 30.300 -0.018 0.000 1.187 210 R HN -0.145 nan 8.270 nan 0.000 0.464 211 P HA 0.048 nan 4.420 nan 0.000 0.276 211 P C -0.126 176.904 177.300 -0.451 0.000 1.235 211 P CA -0.017 62.434 63.100 -1.082 0.000 0.772 211 P CB 1.464 32.487 31.700 -1.129 0.000 0.871 212 V N 2.455 122.190 119.914 -0.299 0.000 3.058 212 V HA 0.141 4.262 4.120 0.002 0.000 0.233 212 V C 0.907 176.944 176.094 -0.096 0.000 1.255 212 V CA 1.236 63.457 62.300 -0.133 0.000 1.267 212 V CB 0.128 31.928 31.823 -0.040 0.000 1.049 212 V HN 0.520 nan 8.190 nan 0.000 0.486 213 T N 0.724 115.225 114.554 -0.089 0.000 2.906 213 T HA 0.728 5.079 4.350 0.002 0.000 0.295 213 T C -1.302 173.369 174.700 -0.049 0.000 1.061 213 T CA -0.423 61.659 62.100 -0.030 0.000 1.000 213 T CB 2.591 71.496 68.868 0.061 0.000 1.103 213 T HN 0.225 nan 8.240 nan 0.000 0.486 214 E N 0.996 121.179 120.200 -0.027 0.000 2.293 214 E HA 0.665 5.016 4.350 0.002 0.000 0.270 214 E C -1.079 175.502 176.600 -0.031 0.000 0.879 214 E CA -0.527 55.850 56.400 -0.039 0.000 0.756 214 E CB 2.046 31.719 29.700 -0.045 0.000 1.208 214 E HN 0.469 nan 8.360 nan 0.000 0.428 215 I N 1.722 122.253 120.570 -0.064 0.000 2.447 215 I HA 0.324 4.495 4.170 0.002 0.000 0.287 215 I C -0.296 175.788 176.117 -0.054 0.000 1.023 215 I CA -0.759 60.495 61.300 -0.077 0.000 1.083 215 I CB 1.623 39.485 38.000 -0.229 0.000 1.245 215 I HN 0.401 nan 8.210 nan 0.000 0.434 216 N N 3.255 121.955 118.700 -0.001 0.000 2.524 216 N HA 0.123 4.865 4.740 0.002 0.000 0.283 216 N C -0.052 175.461 175.510 0.005 0.000 1.142 216 N CA -0.171 52.875 53.050 -0.006 0.000 0.984 216 N CB 1.354 39.851 38.487 0.016 0.000 1.155 216 N HN 0.587 nan 8.380 nan 0.000 0.467 217 T N 2.049 116.548 114.554 -0.092 0.000 2.923 217 T HA -0.090 4.262 4.350 0.002 0.000 0.304 217 T C 0.967 175.627 174.700 -0.065 0.000 1.044 217 T CA 0.469 62.432 62.100 -0.229 0.000 1.141 217 T CB 0.002 68.764 68.868 -0.176 0.000 1.023 217 T HN 0.674 nan 8.240 nan 0.000 0.533 218 W N 3.391 124.643 121.300 -0.079 0.000 3.013 218 W HA 0.604 5.266 4.660 0.002 0.000 0.280 218 W C 1.367 177.865 176.519 -0.034 0.000 1.249 218 W CA 0.072 57.374 57.345 -0.071 0.000 1.577 218 W CB -0.076 29.308 29.460 -0.127 0.000 1.057 218 W HN 0.674 nan 8.180 nan 0.000 0.613 219 A N 0.986 123.730 122.820 -0.128 0.000 2.469 219 A HA 0.347 4.668 4.320 0.002 0.000 0.245 219 A C 1.236 178.780 177.584 -0.066 0.000 1.221 219 A CA -0.291 51.729 52.037 -0.029 0.000 0.946 219 A CB -0.143 18.840 19.000 -0.029 0.000 1.049 219 A HN 0.145 nan 8.150 nan 0.000 0.529 220 R N -0.127 120.309 120.500 -0.106 0.000 3.525 220 R HA -0.189 4.152 4.340 0.002 0.000 0.276 220 R C -0.438 175.822 176.300 -0.066 0.000 1.116 220 R CA 1.282 57.340 56.100 -0.070 0.000 0.745 220 R CB -2.885 27.398 30.300 -0.028 0.000 1.185 220 R HN 0.762 nan 8.270 nan 0.000 0.454 221 N N 0.400 119.042 118.700 -0.096 0.000 2.710 221 N HA 0.233 4.974 4.740 0.002 0.000 0.244 221 N C -0.241 175.229 175.510 -0.067 0.000 1.321 221 N CA -0.465 52.543 53.050 -0.070 0.000 0.758 221 N CB 0.537 38.991 38.487 -0.056 0.000 1.284 221 N HN 0.270 nan 8.380 nan 0.000 0.530 222 I N 1.529 122.079 120.570 -0.033 0.000 7.316 222 I HA -0.300 3.871 4.170 0.002 0.000 0.126 222 I C -0.134 176.029 176.117 0.078 0.000 1.806 222 I CA 0.144 61.464 61.300 0.033 0.000 2.125 222 I CB -0.931 37.035 38.000 -0.057 0.000 3.572 222 I HN 0.509 nan 8.210 nan 0.000 0.196 223 L N 6.232 127.470 121.223 0.026 0.000 2.578 223 L HA 0.235 4.576 4.340 0.002 0.000 0.279 223 L C 0.822 177.762 176.870 0.115 0.000 1.227 223 L CA 0.879 55.637 54.840 -0.137 0.000 0.900 223 L CB 0.202 42.088 42.059 -0.289 0.000 1.144 223 L HN 0.555 nan 8.230 nan 0.000 0.496 224 R N 2.366 122.938 120.500 0.118 0.000 2.734 224 R HA 0.711 5.053 4.340 0.002 0.000 0.271 224 R C -0.955 175.419 176.300 0.124 0.000 1.021 224 R CA -0.764 55.452 56.100 0.193 0.000 0.893 224 R CB 1.358 31.791 30.300 0.221 0.000 1.244 224 R HN 0.561 nan 8.270 nan 0.000 0.464 225 T N -1.323 113.243 114.554 0.019 0.000 2.591 225 T HA 0.172 4.524 4.350 0.002 0.000 0.274 225 T C 0.609 175.233 174.700 -0.128 0.000 0.945 225 T CA -0.377 61.614 62.100 -0.182 0.000 1.087 225 T CB 1.497 70.049 68.868 -0.526 0.000 1.416 225 T HN 0.653 nan 8.240 nan 0.000 0.514 226 Q N 0.132 119.804 119.800 -0.213 0.000 2.045 226 Q HA -0.114 4.228 4.340 0.002 0.000 0.206 226 Q C -0.028 175.893 176.000 -0.132 0.000 0.991 226 Q CA 1.830 57.529 55.803 -0.173 0.000 0.851 226 Q CB -0.013 28.590 28.738 -0.225 0.000 0.911 226 Q HN 0.620 nan 8.270 nan 0.000 0.418 227 E N -0.881 119.212 120.200 -0.178 0.000 3.547 227 E HA -0.141 4.210 4.350 0.002 0.000 0.309 227 E C -0.536 175.820 176.600 -0.407 0.000 0.855 227 E CA 1.120 57.447 56.400 -0.122 0.000 1.122 227 E CB -2.036 27.754 29.700 0.150 0.000 1.569 227 E HN 0.467 nan 8.360 nan 0.000 0.429 228 S N -1.259 114.025 115.700 -0.693 0.000 2.656 228 S HA 0.513 4.985 4.470 0.002 0.000 0.273 228 S C -0.327 173.825 174.600 -0.745 0.000 1.168 228 S CA -0.571 57.139 58.200 -0.816 0.000 0.817 228 S CB 2.171 65.329 63.200 -0.069 0.000 1.146 228 S HN 0.212 nan 8.310 nan 0.000 0.475 229 E N 0.086 120.073 120.200 -0.355 0.000 2.398 229 E HA 0.413 4.765 4.350 0.002 0.000 0.263 229 E C 0.464 177.018 176.600 -0.076 0.000 1.046 229 E CA -0.852 55.462 56.400 -0.144 0.000 0.908 229 E CB 0.075 29.807 29.700 0.052 0.000 0.963 229 E HN 0.814 nan 8.360 nan 0.000 0.431 230 c N 1.713 120.282 118.600 -0.051 0.000 2.411 230 c HA 0.755 5.326 4.570 0.002 0.000 0.358 230 c C 0.192 174.313 174.090 0.051 0.000 1.349 230 c CA -0.932 55.389 56.329 -0.014 0.000 2.326 230 c CB 0.055 42.564 42.510 -0.001 0.000 2.166 230 c HN 0.608 nan 8.230 nan 0.000 0.609 231 V N -0.434 119.515 119.914 0.058 0.000 2.789 231 V HA 0.558 4.680 4.120 0.002 0.000 0.311 231 V C -0.245 175.917 176.094 0.114 0.000 1.073 231 V CA -0.236 62.114 62.300 0.083 0.000 0.921 231 V CB 1.355 33.200 31.823 0.037 0.000 1.009 231 V HN 1.197 nan 8.190 nan 0.000 0.426 232 c N 2.695 121.386 118.600 0.152 0.000 2.562 232 c HA 0.748 5.320 4.570 0.002 0.000 0.332 232 c C -0.371 173.842 174.090 0.206 0.000 1.201 232 c CA -0.520 55.914 56.329 0.175 0.000 1.803 232 c CB 1.206 43.843 42.510 0.211 0.000 2.328 232 c HN 1.022 nan 8.230 nan 0.000 0.500 233 H N 2.087 121.197 119.070 0.067 0.000 3.149 233 H HA 0.185 4.742 4.556 0.003 0.000 0.334 233 H C -0.168 175.178 175.328 0.028 0.000 1.000 233 H CA 0.013 56.100 56.048 0.065 0.000 1.415 233 H CB 0.810 30.609 29.762 0.061 0.000 1.819 233 H HN 0.874 nan 8.280 nan 0.000 0.486 234 N N 3.353 121.875 118.700 -0.297 0.000 2.727 234 N HA -0.221 4.521 4.740 0.002 0.000 0.249 234 N C 1.076 176.334 175.510 -0.419 0.000 1.048 234 N CA 2.303 55.227 53.050 -0.211 0.000 0.714 234 N CB -1.228 37.118 38.487 -0.236 0.000 0.959 234 N HN 1.161 nan 8.380 nan 0.000 0.544 235 G N -3.020 105.370 108.800 -0.683 0.000 2.268 235 G HA2 -0.291 3.670 3.960 0.002 0.000 0.240 235 G HA3 -0.291 3.670 3.960 0.002 0.000 0.240 235 G C 0.033 174.679 174.900 -0.423 0.000 1.010 235 G CA 0.217 44.577 45.100 -1.234 0.000 0.618 235 G HN 0.839 nan 8.290 nan 0.000 0.516 236 V N 1.478 121.293 119.914 -0.164 0.000 2.432 236 V HA 0.465 4.586 4.120 0.002 0.000 0.271 236 V C 0.520 176.686 176.094 0.121 0.000 1.046 236 V CA -0.169 62.148 62.300 0.028 0.000 0.945 236 V CB 1.210 33.090 31.823 0.095 0.000 0.992 236 V HN 0.487 nan 8.190 nan 0.000 0.471 237 c N 7.608 126.309 118.600 0.169 0.000 2.362 237 c HA 0.450 5.022 4.570 0.002 0.000 0.309 237 c C -2.350 171.875 174.090 0.224 0.000 1.110 237 c CA -1.536 54.908 56.329 0.192 0.000 1.485 237 c CB 0.320 42.950 42.510 0.200 0.000 1.949 237 c HN 0.616 nan 8.230 nan 0.000 0.419 238 P HA 0.448 nan 4.420 nan 0.000 0.275 238 P C -0.688 176.613 177.300 0.002 0.000 1.228 238 P CA 0.003 63.057 63.100 -0.077 0.000 0.786 238 P CB 0.869 32.436 31.700 -0.221 0.000 0.927 239 V N 2.936 122.865 119.914 0.025 0.000 2.808 239 V HA 0.294 4.416 4.120 0.002 0.000 0.308 239 V C -0.296 175.772 176.094 -0.044 0.000 1.099 239 V CA -0.758 61.543 62.300 0.001 0.000 0.920 239 V CB 2.523 34.419 31.823 0.121 0.000 1.014 239 V HN 0.175 nan 8.190 nan 0.000 0.425 240 V N 4.708 124.517 119.914 -0.174 0.000 2.394 240 V HA 0.579 4.700 4.120 0.002 0.000 0.282 240 V C -0.634 175.365 176.094 -0.158 0.000 1.031 240 V CA -0.256 61.997 62.300 -0.078 0.000 0.881 240 V CB 1.171 32.937 31.823 -0.094 0.000 0.982 240 V HN 0.652 nan 8.190 nan 0.000 0.451 241 F N 1.655 121.694 119.950 0.148 0.000 2.575 241 F HA 0.771 5.300 4.527 0.002 0.000 0.330 241 F C 0.529 176.451 175.800 0.203 0.000 1.056 241 F CA -0.555 57.562 58.000 0.194 0.000 0.964 241 F CB 2.400 41.635 39.000 0.391 0.000 1.258 241 F HN 0.322 nan 8.300 nan 0.000 0.484 242 T N 0.547 115.296 114.554 0.325 0.000 2.912 242 T HA 0.416 4.767 4.350 0.002 0.000 0.299 242 T C -1.994 172.733 174.700 0.045 0.000 1.052 242 T CA -0.693 61.524 62.100 0.194 0.000 0.996 242 T CB 2.074 70.974 68.868 0.053 0.000 1.070 242 T HN 0.461 nan 8.240 nan 0.000 0.465 243 D N 0.327 120.713 120.400 -0.022 0.000 2.964 243 D HA 0.648 5.290 4.640 0.002 0.000 0.234 243 D C 0.066 176.312 176.300 -0.090 0.000 1.223 243 D CA 0.552 54.386 54.000 -0.276 0.000 0.889 243 D CB 1.796 41.992 40.800 -1.008 0.000 1.609 243 D HN 0.991 nan 8.370 nan 0.000 0.523 244 G N 1.260 110.018 108.800 -0.071 0.000 2.373 244 G HA2 0.122 4.084 3.960 0.002 0.000 0.634 244 G HA3 0.122 4.084 3.960 0.002 0.000 0.634 244 G C -0.563 174.345 174.900 0.012 0.000 1.267 244 G CA -0.219 44.871 45.100 -0.016 0.000 1.008 244 G HN 0.613 nan 8.290 nan 0.000 0.497 245 S N -0.352 115.354 115.700 0.009 0.000 2.558 245 S HA 0.451 4.923 4.470 0.002 0.000 0.291 245 S C 1.554 176.225 174.600 0.119 0.000 1.306 245 S CA 1.046 59.248 58.200 0.003 0.000 1.056 245 S CB 0.779 63.926 63.200 -0.088 0.000 0.836 245 S HN 2.151 nan 8.310 nan 0.000 0.504 246 A N 2.985 125.845 122.820 0.067 0.000 2.308 246 A HA 0.250 4.572 4.320 0.002 0.000 0.217 246 A C 1.318 178.820 177.584 -0.136 0.000 1.216 246 A CA 0.630 52.735 52.037 0.112 0.000 0.864 246 A CB -0.099 18.957 19.000 0.094 0.000 0.902 246 A HN 0.990 nan 8.150 nan 0.000 0.499 247 T N -3.971 110.463 114.554 -0.200 0.000 3.442 247 T HA 0.553 4.904 4.350 0.002 0.000 0.295 247 T C 0.275 174.554 174.700 -0.702 0.000 1.007 247 T CA 0.295 62.232 62.100 -0.273 0.000 0.962 247 T CB 0.181 68.983 68.868 -0.111 0.000 1.187 247 T HN 0.874 nan 8.240 nan 0.000 0.490 248 G N 1.532 109.772 108.800 -0.933 0.000 2.550 248 G HA2 0.651 4.612 3.960 0.002 0.000 0.293 248 G HA3 0.651 4.612 3.960 0.002 0.000 0.293 248 G C -3.352 170.992 174.900 -0.927 0.000 1.402 248 G CA -1.240 43.008 45.100 -1.419 0.000 0.784 248 G HN 0.012 nan 8.290 nan 0.000 0.482 249 P HA 0.436 nan 4.420 nan 0.000 0.268 249 P C -0.230 177.079 177.300 0.016 0.000 1.205 249 P CA 0.354 63.393 63.100 -0.101 0.000 0.771 249 P CB 1.610 33.304 31.700 -0.010 0.000 0.858 250 A N 2.516 125.410 122.820 0.123 0.000 2.483 250 A HA 0.517 4.838 4.320 0.002 0.000 0.286 250 A C -0.781 176.872 177.584 0.116 0.000 1.207 250 A CA -0.678 51.411 52.037 0.088 0.000 0.764 250 A CB 1.099 20.135 19.000 0.060 0.000 1.341 250 A HN 0.493 nan 8.150 nan 0.000 0.428 251 E N 1.035 121.337 120.200 0.170 0.000 2.103 251 E HA 0.374 4.726 4.350 0.002 0.000 0.254 251 E C -1.030 175.797 176.600 0.380 0.000 0.940 251 E CA -0.186 56.384 56.400 0.283 0.000 0.771 251 E CB 1.110 31.062 29.700 0.420 0.000 1.153 251 E HN 0.490 nan 8.360 nan 0.000 0.428 252 T N 3.012 117.703 114.554 0.228 0.000 2.845 252 T HA 0.419 4.771 4.350 0.002 0.000 0.288 252 T C 0.057 174.861 174.700 0.172 0.000 0.980 252 T CA -0.496 61.733 62.100 0.216 0.000 1.071 252 T CB 0.857 69.783 68.868 0.096 0.000 0.941 252 T HN 0.253 nan 8.240 nan 0.000 0.487 253 R N 1.900 122.522 120.500 0.203 0.000 2.744 253 R HA 0.577 4.918 4.340 0.002 0.000 0.279 253 R C -1.012 175.363 176.300 0.124 0.000 0.977 253 R CA -1.015 55.117 56.100 0.052 0.000 0.906 253 R CB 1.730 31.827 30.300 -0.338 0.000 1.197 253 R HN 0.419 nan 8.270 nan 0.000 0.463 254 I N 2.807 123.356 120.570 -0.036 0.000 2.355 254 I HA 0.295 4.466 4.170 0.002 0.000 0.288 254 I C -0.678 175.291 176.117 -0.247 0.000 0.999 254 I CA -0.732 60.466 61.300 -0.170 0.000 1.163 254 I CB 0.655 38.398 38.000 -0.427 0.000 1.316 254 I HN 0.494 nan 8.210 nan 0.000 0.454 255 Y N 5.469 125.632 120.300 -0.230 0.000 2.361 255 Y HA 0.418 4.970 4.550 0.002 0.000 0.332 255 Y C -0.513 175.010 175.900 -0.628 0.000 1.101 255 Y CA -0.270 57.609 58.100 -0.368 0.000 1.137 255 Y CB 1.574 39.739 38.460 -0.492 0.000 1.207 255 Y HN 0.321 nan 8.280 nan 0.000 0.463 256 Y N 3.568 123.730 120.300 -0.229 0.000 2.388 256 Y HA 0.417 4.969 4.550 0.002 0.000 0.328 256 Y C -1.032 174.760 175.900 -0.181 0.000 0.963 256 Y CA -0.975 57.053 58.100 -0.121 0.000 1.240 256 Y CB 0.389 38.804 38.460 -0.074 0.000 1.118 256 Y HN 0.379 nan 8.280 nan 0.000 0.484 257 F N 2.161 122.230 119.950 0.198 0.000 2.432 257 F HA 0.622 5.151 4.527 0.002 0.000 0.329 257 F C 0.029 175.841 175.800 0.020 0.000 1.076 257 F CA -1.135 56.933 58.000 0.113 0.000 1.018 257 F CB 1.723 40.778 39.000 0.091 0.000 1.201 257 F HN 0.183 nan 8.300 nan 0.000 0.489 258 K N 1.197 121.685 120.400 0.148 0.000 2.601 258 K HA 0.296 4.618 4.320 0.002 0.000 0.249 258 K C -0.821 175.668 176.600 -0.185 0.000 0.966 258 K CA -0.378 55.876 56.287 -0.055 0.000 0.827 258 K CB 0.876 33.335 32.500 -0.070 0.000 1.178 258 K HN 0.719 nan 8.250 nan 0.000 0.437 259 E N 2.742 122.648 120.200 -0.490 0.000 2.476 259 E HA -0.263 4.088 4.350 0.002 0.000 0.251 259 E C 0.485 176.579 176.600 -0.845 0.000 1.130 259 E CA 0.827 56.542 56.400 -1.143 0.000 0.736 259 E CB -1.447 27.987 29.700 -0.443 0.000 1.298 259 E HN 1.149 nan 8.360 nan 0.000 0.400 260 G N -0.256 108.236 108.800 -0.514 0.000 2.189 260 G HA2 -0.383 3.578 3.960 0.002 0.000 0.267 260 G HA3 -0.383 3.578 3.960 0.002 0.000 0.267 260 G C 0.168 175.084 174.900 0.027 0.000 0.975 260 G CA 1.008 46.008 45.100 -0.167 0.000 0.644 260 G HN 0.284 nan 8.290 nan 0.000 0.537 261 K N -0.262 120.188 120.400 0.083 0.000 2.156 261 K HA 0.653 4.974 4.320 0.002 0.000 0.254 261 K C 0.213 176.984 176.600 0.284 0.000 0.950 261 K CA -1.041 55.343 56.287 0.162 0.000 0.849 261 K CB 1.820 34.358 32.500 0.064 0.000 1.100 261 K HN 0.159 nan 8.250 nan 0.000 0.434 262 I N 3.662 124.384 120.570 0.253 0.000 2.452 262 I HA -0.041 4.130 4.170 0.002 0.000 0.287 262 I C 1.222 177.388 176.117 0.083 0.000 1.079 262 I CA 0.048 61.438 61.300 0.152 0.000 1.387 262 I CB 0.350 38.466 38.000 0.193 0.000 1.404 262 I HN 0.490 nan 8.210 nan 0.000 0.522 263 L N 5.693 126.945 121.223 0.048 0.000 2.202 263 L HA 0.205 4.546 4.340 0.002 0.000 0.205 263 L C 0.850 177.709 176.870 -0.018 0.000 1.083 263 L CA 0.688 55.539 54.840 0.018 0.000 0.790 263 L CB -0.090 41.977 42.059 0.014 0.000 0.942 263 L HN 0.595 nan 8.230 nan 0.000 0.452 264 K N -0.347 120.054 120.400 0.002 0.000 2.660 264 K HA 0.202 4.524 4.320 0.002 0.000 0.285 264 K C -2.271 174.343 176.600 0.023 0.000 0.997 264 K CA -0.766 55.488 56.287 -0.056 0.000 0.861 264 K CB 1.685 34.102 32.500 -0.139 0.000 1.469 264 K HN 0.091 nan 8.250 nan 0.000 0.395 265 W N 1.976 123.094 121.300 -0.303 0.000 3.107 265 W HA 0.633 5.294 4.660 0.002 0.000 0.331 265 W C -1.472 174.863 176.519 -0.308 0.000 1.204 265 W CA -0.660 56.351 57.345 -0.557 0.000 1.184 265 W CB 1.195 29.783 29.460 -1.453 0.000 1.421 265 W HN 0.586 nan 8.180 nan 0.000 0.544 266 E N 2.634 122.926 120.200 0.153 0.000 2.312 266 E HA 0.427 4.779 4.350 0.002 0.000 0.267 266 E C -2.468 174.320 176.600 0.313 0.000 0.894 266 E CA -2.080 54.371 56.400 0.087 0.000 0.773 266 E CB 3.327 33.151 29.700 0.207 0.000 1.241 266 E HN 0.041 nan 8.360 nan 0.000 0.432 267 P HA 0.052 nan 4.420 nan 0.000 0.275 267 P C -0.458 176.985 177.300 0.239 0.000 1.228 267 P CA -0.594 62.653 63.100 0.245 0.000 0.786 267 P CB 0.720 32.537 31.700 0.195 0.000 0.927 268 L N 2.132 123.471 121.223 0.194 0.000 2.525 268 L HA 0.339 4.680 4.340 0.002 0.000 0.278 268 L C -0.173 176.863 176.870 0.276 0.000 1.218 268 L CA 0.675 55.671 54.840 0.261 0.000 0.878 268 L CB -0.578 41.572 42.059 0.152 0.000 1.127 268 L HN 0.597 nan 8.230 nan 0.000 0.492 269 A N 3.031 126.057 122.820 0.344 0.000 2.486 269 A HA 0.982 5.303 4.320 0.002 0.000 0.289 269 A C 0.196 177.803 177.584 0.037 0.000 1.176 269 A CA -0.069 52.011 52.037 0.071 0.000 0.757 269 A CB 0.820 19.756 19.000 -0.107 0.000 1.337 269 A HN 1.910 nan 8.150 nan 0.000 0.423 270 G N -1.148 107.651 108.800 -0.001 0.000 2.472 270 G HA2 0.182 4.144 3.960 0.002 0.000 0.205 270 G HA3 0.182 4.144 3.960 0.002 0.000 0.205 270 G C 0.518 175.449 174.900 0.051 0.000 1.270 270 G CA 0.730 45.836 45.100 0.009 0.000 0.974 270 G HN 2.090 nan 8.290 nan 0.000 0.542 271 T N -1.255 113.338 114.554 0.065 0.000 3.069 271 T HA 0.652 5.003 4.350 0.002 0.000 0.252 271 T C 1.213 176.021 174.700 0.180 0.000 1.053 271 T CA 1.525 63.698 62.100 0.123 0.000 0.964 271 T CB 0.332 69.287 68.868 0.143 0.000 1.005 271 T HN 2.146 nan 8.240 nan 0.000 0.532 272 A N 1.969 124.810 122.820 0.035 0.000 2.520 272 A HA 0.424 4.746 4.320 0.002 0.000 0.245 272 A C 1.251 178.913 177.584 0.130 0.000 1.072 272 A CA -0.456 51.510 52.037 -0.119 0.000 0.761 272 A CB 0.380 19.244 19.000 -0.227 0.000 1.004 272 A HN 0.152 nan 8.150 nan 0.000 0.499 273 K N 0.558 121.133 120.400 0.291 0.000 2.356 273 K HA 0.088 4.410 4.320 0.002 0.000 0.195 273 K C -0.040 176.834 176.600 0.458 0.000 1.037 273 K CA 0.842 57.332 56.287 0.338 0.000 1.014 273 K CB -0.013 32.647 32.500 0.267 0.000 0.815 273 K HN 0.891 nan 8.250 nan 0.000 0.507 274 H N -0.763 118.468 119.070 0.269 0.000 3.129 274 H HA 0.351 4.909 4.556 0.002 0.000 0.342 274 H C -1.598 173.821 175.328 0.152 0.000 1.092 274 H CA -0.503 55.707 56.048 0.270 0.000 1.310 274 H CB 0.996 31.007 29.762 0.414 0.000 1.932 274 H HN -0.214 nan 8.280 nan 0.000 0.507 275 I N 4.035 124.476 120.570 -0.215 0.000 2.465 275 I HA 0.387 4.559 4.170 0.002 0.000 0.291 275 I C -0.587 175.461 176.117 -0.114 0.000 1.014 275 I CA -0.638 60.603 61.300 -0.098 0.000 1.093 275 I CB 1.642 39.601 38.000 -0.069 0.000 1.267 275 I HN 0.641 nan 8.210 nan 0.000 0.431 276 E N 4.278 124.484 120.200 0.009 0.000 2.356 276 E HA 0.279 4.630 4.350 0.002 0.000 0.275 276 E C -0.846 175.758 176.600 0.006 0.000 0.904 276 E CA -0.723 55.700 56.400 0.039 0.000 0.757 276 E CB 2.014 31.794 29.700 0.134 0.000 1.232 276 E HN 0.474 nan 8.360 nan 0.000 0.442 277 E N 0.261 120.457 120.200 -0.006 0.000 2.202 277 E HA -0.213 4.138 4.350 0.002 0.000 0.169 277 E C -0.616 175.945 176.600 -0.064 0.000 1.536 277 E CA 0.282 56.657 56.400 -0.042 0.000 0.664 277 E CB -1.397 28.262 29.700 -0.068 0.000 1.064 277 E HN 0.347 nan 8.360 nan 0.000 0.327 278 c N 1.807 120.365 118.600 -0.070 0.000 2.653 278 c HA 0.194 4.765 4.570 0.002 0.000 0.421 278 c C 1.143 175.199 174.090 -0.058 0.000 1.334 278 c CA -0.317 55.973 56.329 -0.066 0.000 1.885 278 c CB 0.579 43.041 42.510 -0.081 0.000 2.645 278 c HN 0.466 nan 8.230 nan 0.000 0.601 279 S N 1.833 117.522 115.700 -0.019 0.000 2.438 279 S HA 0.508 4.979 4.470 0.002 0.000 0.316 279 S C -0.290 174.323 174.600 0.022 0.000 1.084 279 S CA -0.439 57.776 58.200 0.024 0.000 1.107 279 S CB 0.382 63.643 63.200 0.100 0.000 0.981 279 S HN 0.862 nan 8.310 nan 0.000 0.466 280 c N 3.178 121.787 118.600 0.015 0.000 2.719 280 c HA 0.931 5.502 4.570 0.002 0.000 0.327 280 c C -0.793 173.344 174.090 0.078 0.000 1.238 280 c CA -1.015 55.302 56.329 -0.020 0.000 1.727 280 c CB 0.565 43.032 42.510 -0.071 0.000 2.256 280 c HN 0.956 nan 8.230 nan 0.000 0.489 281 Y N -1.136 119.146 120.300 -0.030 0.000 2.656 281 Y HA 0.783 5.335 4.550 0.002 0.000 0.334 281 Y C -0.439 175.472 175.900 0.019 0.000 1.179 281 Y CA -0.812 57.292 58.100 0.007 0.000 1.050 281 Y CB 0.925 39.418 38.460 0.055 0.000 1.308 281 Y HN 0.917 nan 8.280 nan 0.000 0.456 282 G N 0.860 109.724 108.800 0.107 0.000 2.519 282 G HA2 0.680 4.641 3.960 0.002 0.000 0.307 282 G HA3 0.680 4.641 3.960 0.002 0.000 0.307 282 G C -1.903 173.137 174.900 0.233 0.000 1.266 282 G CA -1.069 44.055 45.100 0.040 0.000 0.970 282 G HN 0.965 nan 8.290 nan 0.000 0.481 283 E N -0.466 119.873 120.200 0.231 0.000 2.378 283 E HA 0.504 4.856 4.350 0.002 0.000 0.283 283 E C -0.182 176.525 176.600 0.178 0.000 0.979 283 E CA -1.149 55.456 56.400 0.343 0.000 0.795 283 E CB 0.971 30.907 29.700 0.394 0.000 1.221 283 E HN 0.538 nan 8.360 nan 0.000 0.428 284 R N 2.039 122.630 120.500 0.150 0.000 3.109 284 R HA -0.137 4.204 4.340 0.002 0.000 0.241 284 R C 0.194 176.495 176.300 0.002 0.000 0.882 284 R CA 0.720 56.859 56.100 0.065 0.000 0.604 284 R CB -2.193 28.135 30.300 0.046 0.000 1.040 284 R HN 1.502 nan 8.270 nan 0.000 0.480 285 A N -0.579 122.204 122.820 -0.063 0.000 2.826 285 A HA -0.283 4.038 4.320 0.002 0.000 0.274 285 A C 0.294 177.743 177.584 -0.226 0.000 1.443 285 A CA 1.929 53.772 52.037 -0.324 0.000 0.833 285 A CB -0.911 17.899 19.000 -0.316 0.000 1.023 285 A HN 0.712 nan 8.150 nan 0.000 0.600 286 E N -0.891 119.246 120.200 -0.106 0.000 2.272 286 E HA 0.714 5.066 4.350 0.002 0.000 0.269 286 E C -0.889 175.655 176.600 -0.093 0.000 0.877 286 E CA -0.869 55.484 56.400 -0.078 0.000 0.755 286 E CB 1.217 30.893 29.700 -0.039 0.000 1.192 286 E HN 0.461 nan 8.360 nan 0.000 0.422 287 I N 3.041 123.547 120.570 -0.108 0.000 2.378 287 I HA 0.265 4.437 4.170 0.002 0.000 0.291 287 I C -0.517 175.454 176.117 -0.243 0.000 0.992 287 I CA -0.411 60.786 61.300 -0.172 0.000 1.154 287 I CB 2.070 40.017 38.000 -0.088 0.000 1.315 287 I HN 0.425 nan 8.210 nan 0.000 0.448 288 T N 5.033 119.291 114.554 -0.494 0.000 2.779 288 T HA 0.382 4.733 4.350 0.002 0.000 0.280 288 T C -0.692 173.776 174.700 -0.386 0.000 0.987 288 T CA -0.336 61.489 62.100 -0.458 0.000 0.966 288 T CB 0.789 69.295 68.868 -0.605 0.000 0.933 288 T HN 0.493 nan 8.240 nan 0.000 0.442 289 c N 3.324 121.812 118.600 -0.186 0.000 2.345 289 c HA 0.631 5.203 4.570 0.002 0.000 0.323 289 c C 0.645 174.696 174.090 -0.065 0.000 1.276 289 c CA -0.812 55.450 56.329 -0.112 0.000 1.543 289 c CB 0.676 43.127 42.510 -0.099 0.000 2.211 289 c HN 0.863 nan 8.230 nan 0.000 0.493 290 T N 2.887 117.425 114.554 -0.026 0.000 2.756 290 T HA 0.470 4.822 4.350 0.002 0.000 0.290 290 T C 0.212 174.898 174.700 -0.023 0.000 0.985 290 T CA -0.221 61.868 62.100 -0.019 0.000 0.955 290 T CB 0.357 69.224 68.868 -0.002 0.000 0.930 290 T HN 0.823 nan 8.240 nan 0.000 0.451 291 c N 2.185 120.761 118.600 -0.040 0.000 2.880 291 c HA 0.791 5.363 4.570 0.002 0.000 0.387 291 c C 0.118 174.200 174.090 -0.013 0.000 2.619 291 c CA -0.998 55.311 56.329 -0.034 0.000 1.790 291 c CB 0.773 43.256 42.510 -0.045 0.000 2.560 291 c HN 0.854 nan 8.230 nan 0.000 0.452 292 K N 1.085 121.494 120.400 0.014 0.000 2.507 292 K HA 0.284 4.606 4.320 0.002 0.000 0.251 292 K C -1.908 174.787 176.600 0.158 0.000 0.943 292 K CA -0.060 56.265 56.287 0.063 0.000 0.794 292 K CB 1.294 33.813 32.500 0.032 0.000 1.188 292 K HN 0.727 nan 8.250 nan 0.000 0.428 293 D N 3.648 124.169 120.400 0.202 0.000 2.441 293 D HA 0.065 4.706 4.640 0.002 0.000 0.221 293 D C 0.394 176.845 176.300 0.252 0.000 1.156 293 D CA -0.028 54.162 54.000 0.315 0.000 0.896 293 D CB 0.811 41.821 40.800 0.350 0.000 1.028 293 D HN 0.763 nan 8.370 nan 0.000 0.509 294 N N 3.218 122.092 118.700 0.290 0.000 2.331 294 N HA -0.129 4.613 4.740 0.002 0.000 0.180 294 N C 1.352 176.903 175.510 0.067 0.000 1.019 294 N CA 0.736 53.869 53.050 0.138 0.000 0.881 294 N CB 0.000 38.577 38.487 0.149 0.000 0.972 294 N HN 0.482 nan 8.380 nan 0.000 0.435 295 W N 0.984 122.105 121.300 -0.298 0.000 2.381 295 W HA -0.044 4.618 4.660 0.002 0.000 0.321 295 W C 1.459 177.929 176.519 -0.082 0.000 1.196 295 W CA 1.768 58.961 57.345 -0.253 0.000 1.304 295 W CB -0.458 28.780 29.460 -0.369 0.000 1.166 295 W HN 0.187 nan 8.180 nan 0.000 0.473 296 Q N -1.676 118.017 119.800 -0.179 0.000 2.384 296 Q HA 0.236 4.577 4.340 0.002 0.000 0.264 296 Q C 0.947 176.862 176.000 -0.141 0.000 0.825 296 Q CA 0.413 56.038 55.803 -0.298 0.000 0.984 296 Q CB 0.596 28.945 28.738 -0.650 0.000 1.183 296 Q HN 0.102 nan 8.270 nan 0.000 0.537 297 G N 0.120 108.900 108.800 -0.034 0.000 2.370 297 G HA2 0.269 4.230 3.960 0.002 0.000 0.272 297 G HA3 0.269 4.230 3.960 0.002 0.000 0.272 297 G C 0.125 175.078 174.900 0.088 0.000 1.208 297 G CA -0.240 44.880 45.100 0.033 0.000 0.856 297 G HN 0.023 nan 8.290 nan 0.000 0.500 298 S N 0.993 116.748 115.700 0.091 0.000 2.502 298 S HA 0.031 4.503 4.470 0.002 0.000 0.215 298 S C 1.077 175.723 174.600 0.078 0.000 1.009 298 S CA -0.354 57.901 58.200 0.092 0.000 0.908 298 S CB -0.043 63.223 63.200 0.111 0.000 0.801 298 S HN 0.847 nan 8.310 nan 0.000 0.505 299 N N 1.854 120.617 118.700 0.106 0.000 2.463 299 N HA 0.216 4.957 4.740 0.002 0.000 0.270 299 N C -0.595 175.039 175.510 0.206 0.000 1.205 299 N CA -0.443 52.669 53.050 0.103 0.000 0.974 299 N CB 0.469 39.011 38.487 0.092 0.000 1.197 299 N HN 0.013 nan 8.380 nan 0.000 0.504 300 R N 0.163 120.760 120.500 0.162 0.000 2.312 300 R HA 0.398 4.739 4.340 0.002 0.000 0.311 300 R C -2.155 174.194 176.300 0.081 0.000 1.004 300 R CA -1.652 54.520 56.100 0.119 0.000 0.902 300 R CB 1.256 31.567 30.300 0.020 0.000 1.073 300 R HN 0.550 nan 8.270 nan 0.000 0.457 301 P HA 0.048 nan 4.420 nan 0.000 0.271 301 P C -0.645 176.533 177.300 -0.203 0.000 1.218 301 P CA -0.098 62.725 63.100 -0.462 0.000 0.780 301 P CB 0.993 32.370 31.700 -0.538 0.000 0.901 302 V N 4.219 124.020 119.914 -0.187 0.000 2.638 302 V HA 0.405 4.527 4.120 0.002 0.000 0.306 302 V C 0.271 176.323 176.094 -0.070 0.000 1.052 302 V CA -0.569 61.676 62.300 -0.091 0.000 0.885 302 V CB 1.947 33.744 31.823 -0.044 0.000 0.999 302 V HN 0.390 nan 8.190 nan 0.000 0.424 303 I N 4.493 125.032 120.570 -0.050 0.000 2.389 303 I HA 0.545 4.716 4.170 0.002 0.000 0.288 303 I C -0.062 176.046 176.117 -0.015 0.000 0.999 303 I CA -0.502 60.795 61.300 -0.005 0.000 1.129 303 I CB 1.726 39.713 38.000 -0.021 0.000 1.288 303 I HN 0.479 nan 8.210 nan 0.000 0.444 304 R N 6.298 126.811 120.500 0.021 0.000 2.338 304 R HA 0.698 5.040 4.340 0.002 0.000 0.317 304 R C -1.006 175.328 176.300 0.057 0.000 0.968 304 R CA -0.364 55.734 56.100 -0.002 0.000 0.849 304 R CB 1.624 31.921 30.300 -0.006 0.000 1.128 304 R HN 0.525 nan 8.270 nan 0.000 0.448 305 I N 1.284 121.874 120.570 0.033 0.000 2.474 305 I HA 0.221 4.392 4.170 0.002 0.000 0.294 305 I C -0.583 175.577 176.117 0.071 0.000 1.005 305 I CA -0.791 60.569 61.300 0.101 0.000 1.113 305 I CB 2.023 40.074 38.000 0.086 0.000 1.289 305 I HN 0.444 nan 8.210 nan 0.000 0.436 306 D N 8.143 128.602 120.400 0.098 0.000 2.412 306 D HA 0.245 4.887 4.640 0.002 0.000 0.224 306 D C -1.859 174.482 176.300 0.068 0.000 1.093 306 D CA -2.251 51.770 54.000 0.035 0.000 0.850 306 D CB 1.750 42.554 40.800 0.006 0.000 1.046 306 D HN 0.222 nan 8.370 nan 0.000 0.507 307 P HA -0.017 nan 4.420 nan 0.000 0.249 307 P C 1.071 178.419 177.300 0.080 0.000 1.229 307 P CA 0.063 63.246 63.100 0.138 0.000 0.788 307 P CB 0.867 32.660 31.700 0.155 0.000 1.072 308 V N 0.695 120.629 119.914 0.033 0.000 2.436 308 V HA 0.041 4.162 4.120 0.002 0.000 0.240 308 V C 2.709 178.773 176.094 -0.049 0.000 1.040 308 V CA 1.851 64.170 62.300 0.031 0.000 1.052 308 V CB -1.355 30.500 31.823 0.054 0.000 0.707 308 V HN 0.047 nan 8.190 nan 0.000 0.469 309 A N -0.932 121.848 122.820 -0.067 0.000 2.066 309 A HA 0.041 4.363 4.320 0.002 0.000 0.218 309 A C 1.364 178.822 177.584 -0.211 0.000 1.157 309 A CA 0.778 52.751 52.037 -0.106 0.000 0.670 309 A CB -0.515 18.440 19.000 -0.075 0.000 0.804 309 A HN 0.540 nan 8.150 nan 0.000 0.453 310 M N 0.296 119.728 119.600 -0.281 0.000 2.298 310 M HA -0.155 4.326 4.480 0.002 0.000 0.196 310 M C -0.013 176.000 176.300 -0.479 0.000 0.531 310 M CA 0.865 55.718 55.300 -0.745 0.000 0.459 310 M CB -2.510 29.459 32.600 -1.052 0.000 1.279 310 M HN 0.656 nan 8.290 nan 0.000 0.915 311 T N -2.694 111.814 114.554 -0.078 0.000 2.887 311 T HA 0.937 5.289 4.350 0.002 0.000 0.292 311 T C -0.552 174.281 174.700 0.222 0.000 1.087 311 T CA -0.710 61.431 62.100 0.067 0.000 1.009 311 T CB 2.921 71.769 68.868 -0.033 0.000 1.203 311 T HN 0.540 nan 8.240 nan 0.000 0.518 312 H N -1.089 118.018 119.070 0.063 0.000 2.960 312 H HA 0.768 5.325 4.556 0.002 0.000 0.323 312 H C -1.327 174.013 175.328 0.020 0.000 1.326 312 H CA -0.673 55.405 56.048 0.051 0.000 1.124 312 H CB 1.306 31.111 29.762 0.072 0.000 1.853 312 H HN 1.036 nan 8.280 nan 0.000 0.536 313 T N -1.174 113.356 114.554 -0.040 0.000 2.865 313 T HA 0.632 4.984 4.350 0.002 0.000 0.294 313 T C -0.558 174.172 174.700 0.049 0.000 1.119 313 T CA -0.508 61.534 62.100 -0.097 0.000 1.007 313 T CB 1.625 70.464 68.868 -0.049 0.000 1.225 313 T HN 1.034 nan 8.240 nan 0.000 0.515 314 S N 0.194 115.906 115.700 0.020 0.000 2.541 314 S HA 0.783 5.254 4.470 0.002 0.000 0.271 314 S C -1.009 173.584 174.600 -0.010 0.000 1.133 314 S CA -0.655 57.557 58.200 0.019 0.000 0.876 314 S CB 2.166 65.392 63.200 0.043 0.000 1.105 314 S HN 1.379 nan 8.310 nan 0.000 0.470 315 Q N 0.957 120.725 119.800 -0.054 0.000 2.813 315 Q HA 0.617 4.958 4.340 0.002 0.000 0.338 315 Q C -1.928 174.000 176.000 -0.120 0.000 0.785 315 Q CA -1.037 54.764 55.803 -0.003 0.000 0.834 315 Q CB 0.553 29.323 28.738 0.053 0.000 1.329 315 Q HN 0.673 nan 8.270 nan 0.000 0.511 316 Y N -0.157 120.158 120.300 0.025 0.000 2.587 316 Y HA 0.548 5.099 4.550 0.002 0.000 0.337 316 Y C -0.076 175.831 175.900 0.011 0.000 1.065 316 Y CA -1.121 56.992 58.100 0.021 0.000 1.126 316 Y CB 1.716 40.191 38.460 0.025 0.000 1.279 316 Y HN 0.466 nan 8.280 nan 0.000 0.489 317 I N 1.982 122.654 120.570 0.171 0.000 2.581 317 I HA -0.127 4.044 4.170 0.002 0.000 0.285 317 I C 0.549 176.715 176.117 0.081 0.000 1.129 317 I CA 0.121 61.472 61.300 0.085 0.000 1.397 317 I CB 0.402 38.425 38.000 0.039 0.000 1.399 317 I HN 0.844 nan 8.210 nan 0.000 0.537 318 c N 3.544 122.176 118.600 0.054 0.000 2.425 318 c HA -0.126 4.446 4.570 0.002 0.000 0.277 318 c C 1.916 175.997 174.090 -0.015 0.000 1.280 318 c CA 0.357 56.703 56.329 0.029 0.000 1.744 318 c CB -0.791 41.732 42.510 0.021 0.000 1.989 318 c HN 0.875 nan 8.230 nan 0.000 0.491 319 S N 1.698 117.381 115.700 -0.030 0.000 2.599 319 S HA -0.031 4.441 4.470 0.002 0.000 0.303 319 S C -0.806 173.723 174.600 -0.118 0.000 1.267 319 S CA -0.512 57.648 58.200 -0.067 0.000 1.055 319 S CB 0.660 63.820 63.200 -0.068 0.000 0.790 319 S HN 0.402 nan 8.310 nan 0.000 0.500 320 P HA 0.016 nan 4.420 nan 0.000 0.237 320 P C 0.027 177.201 177.300 -0.210 0.000 1.178 320 P CA 0.339 63.306 63.100 -0.221 0.000 0.766 320 P CB -0.079 31.516 31.700 -0.174 0.000 0.876 321 V N 2.693 122.515 119.914 -0.153 0.000 2.287 321 V HA 0.040 4.162 4.120 0.002 0.000 0.246 321 V C 1.000 177.009 176.094 -0.142 0.000 1.165 321 V CA -0.177 62.040 62.300 -0.138 0.000 1.088 321 V CB -0.858 30.893 31.823 -0.119 0.000 1.242 321 V HN 0.000 nan 8.190 nan 0.000 0.497 322 L N 4.572 125.700 121.223 -0.160 0.000 2.455 322 L HA 0.213 4.554 4.340 0.002 0.000 0.272 322 L C 1.388 178.196 176.870 -0.103 0.000 1.174 322 L CA 0.273 55.034 54.840 -0.133 0.000 0.869 322 L CB 0.754 42.728 42.059 -0.142 0.000 1.130 322 L HN 0.723 nan 8.230 nan 0.000 0.474 323 T N -3.653 110.851 114.554 -0.084 0.000 3.084 323 T HA 0.142 4.494 4.350 0.002 0.000 0.270 323 T C 0.263 174.926 174.700 -0.063 0.000 1.008 323 T CA -0.545 61.494 62.100 -0.102 0.000 0.900 323 T CB 0.144 68.922 68.868 -0.150 0.000 1.084 323 T HN 0.436 nan 8.240 nan 0.000 0.538 324 D N 1.913 122.302 120.400 -0.018 0.000 2.451 324 D HA 0.368 5.009 4.640 0.002 0.000 0.259 324 D C -0.541 175.772 176.300 0.021 0.000 1.201 324 D CA -0.406 53.602 54.000 0.014 0.000 1.028 324 D CB 1.149 41.977 40.800 0.046 0.000 1.095 324 D HN 0.319 nan 8.370 nan 0.000 0.539 325 N N 0.322 119.051 118.700 0.049 0.000 2.452 325 N HA 0.209 4.951 4.740 0.002 0.000 0.277 325 N C -3.017 172.541 175.510 0.079 0.000 1.078 325 N CA -1.172 51.915 53.050 0.062 0.000 0.947 325 N CB 2.599 41.133 38.487 0.079 0.000 1.655 325 N HN 0.087 nan 8.380 nan 0.000 0.490 326 P HA 0.194 nan 4.420 nan 0.000 0.271 326 P C -0.928 176.401 177.300 0.048 0.000 1.233 326 P CA 0.112 63.247 63.100 0.058 0.000 0.789 326 P CB 0.983 32.716 31.700 0.055 0.000 0.951 327 R N -0.890 119.634 120.500 0.040 0.000 2.692 327 R HA 0.651 4.993 4.340 0.002 0.000 0.269 327 R C -3.152 173.172 176.300 0.039 0.000 1.030 327 R CA -2.172 53.953 56.100 0.040 0.000 0.882 327 R CB 0.195 30.510 30.300 0.024 0.000 1.250 327 R HN 0.112 nan 8.270 nan 0.000 0.465 328 P HA 0.084 nan 4.420 nan 0.000 0.274 328 P C -0.739 176.579 177.300 0.030 0.000 1.260 328 P CA -0.566 62.571 63.100 0.062 0.000 0.793 328 P CB 0.432 32.213 31.700 0.134 0.000 1.048 329 N N 0.630 119.343 118.700 0.022 0.000 2.444 329 N HA 0.054 4.795 4.740 0.002 0.000 0.255 329 N C -0.365 175.122 175.510 -0.038 0.000 1.255 329 N CA 0.098 53.143 53.050 -0.008 0.000 0.933 329 N CB -0.078 38.407 38.487 -0.003 0.000 1.143 329 N HN 0.356 nan 8.380 nan 0.000 0.453 330 D N 1.640 121.998 120.400 -0.069 0.000 2.458 330 D HA 0.120 4.761 4.640 0.002 0.000 0.243 330 D C -1.448 174.784 176.300 -0.112 0.000 1.146 330 D CA -0.397 53.529 54.000 -0.122 0.000 0.877 330 D CB 0.443 41.176 40.800 -0.112 0.000 1.176 330 D HN 0.341 nan 8.370 nan 0.000 0.461 331 P HA 0.135 nan 4.420 nan 0.000 0.302 331 P C 0.526 177.764 177.300 -0.104 0.000 1.307 331 P CA -0.180 62.853 63.100 -0.112 0.000 0.754 331 P CB 0.566 32.178 31.700 -0.147 0.000 1.298 332 T N -4.250 110.265 114.554 -0.064 0.000 3.022 332 T HA 0.267 4.618 4.350 0.002 0.000 0.250 332 T C 0.683 175.348 174.700 -0.057 0.000 1.060 332 T CA -0.025 62.042 62.100 -0.055 0.000 1.013 332 T CB -0.309 68.540 68.868 -0.032 0.000 0.982 332 T HN 0.303 nan 8.240 nan 0.000 0.508 336 K N -0.632 119.798 120.400 0.050 0.000 2.397 336 K HA 0.468 4.789 4.320 0.002 0.000 0.253 336 K C -0.050 176.565 176.600 0.024 0.000 0.932 336 K CA -0.780 55.530 56.287 0.038 0.000 0.795 336 K CB 2.085 34.599 32.500 0.023 0.000 1.159 336 K HN 0.441 nan 8.250 nan 0.000 0.424 337 c N 1.693 120.315 118.600 0.038 0.000 2.512 337 c HA 0.041 4.613 4.570 0.002 0.000 0.276 337 c C 1.039 175.215 174.090 0.144 0.000 1.368 337 c CA 0.259 56.638 56.329 0.083 0.000 1.755 337 c CB -0.747 41.797 42.510 0.057 0.000 2.008 337 c HN 0.862 nan 8.230 nan 0.000 0.511 338 N N -0.197 118.560 118.700 0.095 0.000 2.240 338 N HA 0.161 4.903 4.740 0.002 0.000 0.240 338 N C -1.243 174.317 175.510 0.084 0.000 1.277 338 N CA 0.058 53.203 53.050 0.158 0.000 0.873 338 N CB 0.602 39.147 38.487 0.097 0.000 1.222 338 N HN 0.408 nan 8.380 nan 0.000 0.507 339 D N 0.170 120.457 120.400 -0.189 0.000 2.596 339 D HA 0.239 4.880 4.640 0.002 0.000 0.234 339 D C -2.822 172.906 176.300 -0.952 0.000 1.181 339 D CA -1.309 52.461 54.000 -0.382 0.000 0.856 339 D CB 2.848 43.510 40.800 -0.230 0.000 1.498 339 D HN -0.154 nan 8.370 nan 0.000 0.446 340 P HA -0.002 nan 4.420 nan 0.000 0.268 340 P C -0.777 176.283 177.300 -0.401 0.000 1.205 340 P CA -0.037 62.612 63.100 -0.752 0.000 0.771 340 P CB 0.418 31.886 31.700 -0.386 0.000 0.858 341 Y N 5.912 126.013 120.300 -0.332 0.000 2.336 341 Y HA 0.263 4.815 4.550 0.002 0.000 0.335 341 Y C -1.873 173.931 175.900 -0.161 0.000 1.046 341 Y CA -1.924 56.053 58.100 -0.206 0.000 1.198 341 Y CB 0.648 39.023 38.460 -0.141 0.000 1.182 341 Y HN 0.331 nan 8.280 nan 0.000 0.502 342 P HA 0.398 nan 4.420 nan 0.000 0.279 342 P C 0.042 177.201 177.300 -0.235 0.000 1.276 342 P CA 0.556 63.437 63.100 -0.366 0.000 0.801 342 P CB 1.919 33.387 31.700 -0.386 0.000 1.127 343 G N -0.616 108.107 108.800 -0.129 0.000 2.705 343 G HA2 -0.113 3.848 3.960 0.002 0.000 0.193 343 G HA3 -0.113 3.848 3.960 0.002 0.000 0.193 343 G C -0.083 174.808 174.900 -0.016 0.000 1.015 343 G CA -0.355 44.715 45.100 -0.049 0.000 0.743 343 G HN 0.606 nan 8.290 nan 0.000 0.476 344 N N 0.972 119.664 118.700 -0.013 0.000 2.397 344 N HA 0.424 5.166 4.740 0.002 0.000 0.291 344 N C -1.707 173.804 175.510 0.002 0.000 1.065 344 N CA -0.571 52.484 53.050 0.007 0.000 0.884 344 N CB 1.730 40.235 38.487 0.030 0.000 1.551 344 N HN 0.179 nan 8.380 nan 0.000 0.487 345 N N 0.466 119.176 118.700 0.018 0.000 2.404 345 N HA 0.331 5.072 4.740 0.002 0.000 0.297 345 N C -0.385 175.167 175.510 0.070 0.000 1.163 345 N CA -0.445 52.630 53.050 0.043 0.000 0.864 345 N CB 0.839 39.363 38.487 0.062 0.000 1.247 345 N HN 0.498 nan 8.380 nan 0.000 0.510 346 N N 0.004 118.768 118.700 0.108 0.000 2.699 346 N HA -0.258 4.484 4.740 0.002 0.000 0.256 346 N C -1.088 174.462 175.510 0.067 0.000 0.993 346 N CA 0.524 53.626 53.050 0.087 0.000 0.759 346 N CB -0.728 37.803 38.487 0.074 0.000 0.906 346 N HN 0.521 nan 8.380 nan 0.000 0.541 347 N N -0.660 118.084 118.700 0.073 0.000 3.322 347 N HA 0.735 5.476 4.740 0.002 0.000 0.233 347 N C -0.869 174.693 175.510 0.088 0.000 1.399 347 N CA 0.432 53.529 53.050 0.077 0.000 0.894 347 N CB 1.752 40.278 38.487 0.066 0.000 1.440 347 N HN 0.304 nan 8.380 nan 0.000 0.503 348 G N -0.714 108.146 108.800 0.100 0.000 2.316 348 G HA2 0.438 4.399 3.960 0.002 0.000 0.296 348 G HA3 0.438 4.399 3.960 0.002 0.000 0.296 348 G C -2.116 172.854 174.900 0.117 0.000 1.399 348 G CA -0.056 45.102 45.100 0.098 0.000 0.833 348 G HN 0.706 nan 8.290 nan 0.000 0.565 349 V N 0.005 119.969 119.914 0.082 0.000 2.789 349 V HA 0.755 4.877 4.120 0.002 0.000 0.311 349 V C 0.146 176.151 176.094 -0.148 0.000 1.073 349 V CA -0.989 61.351 62.300 0.068 0.000 0.921 349 V CB 1.752 33.679 31.823 0.174 0.000 1.009 349 V HN 0.994 nan 8.190 nan 0.000 0.426 350 K N 3.814 123.843 120.400 -0.618 0.000 2.451 350 K HA 0.536 4.857 4.320 0.002 0.000 0.280 350 K C 0.065 176.540 176.600 -0.208 0.000 1.020 350 K CA 0.843 56.795 56.287 -0.559 0.000 1.008 350 K CB 0.581 32.450 32.500 -1.051 0.000 0.917 350 K HN 0.982 nan 8.250 nan 0.000 0.478 351 G N 2.494 111.260 108.800 -0.056 0.000 2.827 351 G HA2 0.688 4.649 3.960 0.002 0.000 0.296 351 G HA3 0.688 4.649 3.960 0.002 0.000 0.296 351 G C -1.533 173.454 174.900 0.144 0.000 1.362 351 G CA -0.806 44.340 45.100 0.076 0.000 0.809 351 G HN 0.652 nan 8.290 nan 0.000 0.522 352 F N -1.464 118.440 119.950 -0.075 0.000 2.985 352 F HA 0.876 5.404 4.527 0.002 0.000 0.322 352 F C -0.509 175.233 175.800 -0.097 0.000 1.187 352 F CA -0.809 57.132 58.000 -0.099 0.000 0.910 352 F CB 1.515 40.436 39.000 -0.132 0.000 1.411 352 F HN 1.255 nan 8.300 nan 0.000 0.492 353 S N -0.662 114.859 115.700 -0.298 0.000 2.595 353 S HA 0.635 5.106 4.470 0.002 0.000 0.270 353 S C -2.467 172.059 174.600 -0.124 0.000 1.145 353 S CA -0.836 57.183 58.200 -0.301 0.000 0.825 353 S CB 1.275 64.375 63.200 -0.166 0.000 1.107 353 S HN 0.856 nan 8.310 nan 0.000 0.461 354 Y N 0.859 121.235 120.300 0.125 0.000 2.345 354 Y HA 0.550 5.101 4.550 0.002 0.000 0.331 354 Y C -0.464 175.537 175.900 0.168 0.000 0.959 354 Y CA -0.721 57.416 58.100 0.062 0.000 1.204 354 Y CB 1.577 40.034 38.460 -0.006 0.000 1.135 354 Y HN 0.585 nan 8.280 nan 0.000 0.477 355 L N 4.295 125.720 121.223 0.337 0.000 2.272 355 L HA 0.385 4.726 4.340 0.002 0.000 0.284 355 L C -0.519 176.504 176.870 0.254 0.000 1.045 355 L CA -0.133 54.854 54.840 0.246 0.000 0.842 355 L CB 0.746 42.917 42.059 0.186 0.000 1.224 355 L HN 0.577 nan 8.230 nan 0.000 0.430 356 D N 2.756 123.279 120.400 0.206 0.000 2.968 356 D HA 0.391 5.033 4.640 0.002 0.000 0.301 356 D C 0.720 177.092 176.300 0.121 0.000 1.226 356 D CA 0.622 54.727 54.000 0.175 0.000 0.746 356 D CB 0.667 41.585 40.800 0.196 0.000 1.278 356 D HN 0.614 nan 8.370 nan 0.000 0.544 357 G N 0.164 109.020 108.800 0.093 0.000 2.622 357 G HA2 -0.382 3.580 3.960 0.002 0.000 0.307 357 G HA3 -0.382 3.580 3.960 0.002 0.000 0.307 357 G C 1.429 176.361 174.900 0.053 0.000 1.226 357 G CA 1.280 46.417 45.100 0.062 0.000 0.997 357 G HN 0.991 nan 8.290 nan 0.000 0.551 358 V N -1.399 118.541 119.914 0.043 0.000 2.626 358 V HA 0.081 4.203 4.120 0.002 0.000 0.252 358 V C 1.749 177.872 176.094 0.047 0.000 1.067 358 V CA 2.654 64.971 62.300 0.027 0.000 1.081 358 V CB -0.576 31.262 31.823 0.025 0.000 0.686 358 V HN 0.722 nan 8.190 nan 0.000 0.468 359 N N 1.194 119.951 118.700 0.095 0.000 2.878 359 N HA 0.079 4.821 4.740 0.002 0.000 0.282 359 N C -0.228 175.435 175.510 0.254 0.000 1.284 359 N CA 0.204 53.357 53.050 0.172 0.000 1.053 359 N CB -0.779 37.785 38.487 0.129 0.000 1.382 359 N HN 0.579 nan 8.380 nan 0.000 0.529 360 T N 0.495 115.149 114.554 0.166 0.000 2.749 360 T HA 0.324 4.676 4.350 0.002 0.000 0.287 360 T C -0.892 173.902 174.700 0.156 0.000 0.970 360 T CA -0.231 61.982 62.100 0.189 0.000 0.980 360 T CB 0.417 69.332 68.868 0.080 0.000 0.924 360 T HN 0.189 nan 8.240 nan 0.000 0.456 361 W N 3.175 124.567 121.300 0.154 0.000 2.785 361 W HA 0.660 5.322 4.660 0.002 0.000 0.333 361 W C -0.948 175.577 176.519 0.009 0.000 1.062 361 W CA -0.861 56.575 57.345 0.152 0.000 1.233 361 W CB 1.166 30.848 29.460 0.370 0.000 1.413 361 W HN 0.351 nan 8.180 nan 0.000 0.489 362 L N 2.942 124.225 121.223 0.099 0.000 2.346 362 L HA 0.886 5.227 4.340 0.002 0.000 0.274 362 L C 0.584 177.270 176.870 -0.307 0.000 1.007 362 L CA -1.037 53.703 54.840 -0.166 0.000 0.818 362 L CB 1.467 43.432 42.059 -0.156 0.000 1.284 362 L HN 0.560 nan 8.230 nan 0.000 0.424 363 G N 1.872 110.303 108.800 -0.615 0.000 2.400 363 G HA2 0.843 4.804 3.960 0.002 0.000 0.333 363 G HA3 0.843 4.804 3.960 0.002 0.000 0.333 363 G C -0.992 173.564 174.900 -0.574 0.000 1.143 363 G CA -0.511 44.206 45.100 -0.638 0.000 0.914 363 G HN 0.766 nan 8.290 nan 0.000 0.480 364 R N -0.890 119.115 120.500 -0.826 0.000 2.709 364 R HA 0.595 4.936 4.340 0.002 0.000 0.270 364 R C -0.285 175.567 176.300 -0.747 0.000 1.038 364 R CA -0.907 54.843 56.100 -0.584 0.000 0.872 364 R CB 0.284 30.392 30.300 -0.321 0.000 1.259 364 R HN 0.648 nan 8.270 nan 0.000 0.473 365 T N -0.997 113.362 114.554 -0.326 0.000 2.860 365 T HA 0.287 4.639 4.350 0.002 0.000 0.299 365 T C 1.291 175.917 174.700 -0.124 0.000 1.045 365 T CA -0.674 61.349 62.100 -0.127 0.000 1.071 365 T CB 0.562 69.465 68.868 0.059 0.000 0.985 365 T HN 0.553 nan 8.240 nan 0.000 0.537 366 I N 0.707 121.244 120.570 -0.054 0.000 2.277 366 I HA -0.036 4.136 4.170 0.002 0.000 0.243 366 I C 1.989 178.095 176.117 -0.019 0.000 1.094 366 I CA 0.593 61.868 61.300 -0.042 0.000 1.393 366 I CB -0.327 37.664 38.000 -0.015 0.000 1.078 366 I HN 0.713 nan 8.210 nan 0.000 0.417 367 S N 1.459 117.167 115.700 0.012 0.000 2.549 367 S HA 0.073 4.544 4.470 0.002 0.000 0.283 367 S C 1.065 175.681 174.600 0.027 0.000 1.320 367 S CA -0.424 57.792 58.200 0.027 0.000 1.058 367 S CB 0.568 63.805 63.200 0.061 0.000 0.882 367 S HN 0.338 nan 8.310 nan 0.000 0.498 368 I N 2.250 122.833 120.570 0.021 0.000 3.728 368 I HA 0.335 4.506 4.170 0.002 0.000 0.307 368 I C 1.501 177.641 176.117 0.039 0.000 1.276 368 I CA 0.543 61.855 61.300 0.020 0.000 1.285 368 I CB -0.227 37.779 38.000 0.009 0.000 1.038 368 I HN 0.561 nan 8.210 nan 0.000 0.445 369 A N 1.002 123.853 122.820 0.052 0.000 1.993 369 A HA 0.355 4.676 4.320 0.002 0.000 0.207 369 A C 1.235 178.873 177.584 0.089 0.000 1.224 369 A CA 0.801 52.876 52.037 0.063 0.000 0.749 369 A CB -0.167 18.868 19.000 0.058 0.000 0.884 369 A HN 0.564 nan 8.150 nan 0.000 0.467 370 S N -1.488 114.286 115.700 0.123 0.000 2.685 370 S HA 0.579 5.051 4.470 0.002 0.000 0.282 370 S C -0.693 174.036 174.600 0.216 0.000 1.159 370 S CA -0.861 57.443 58.200 0.174 0.000 0.833 370 S CB 0.909 64.255 63.200 0.244 0.000 1.151 370 S HN 0.237 nan 8.310 nan 0.000 0.485 371 R N 1.144 121.795 120.500 0.252 0.000 3.247 371 R HA 0.419 4.760 4.340 0.002 0.000 0.212 371 R C -0.398 176.163 176.300 0.435 0.000 1.604 371 R CA 0.000 56.273 56.100 0.288 0.000 1.279 371 R CB -0.148 30.293 30.300 0.233 0.000 1.277 371 R HN 0.501 nan 8.270 nan 0.000 0.669 372 S N 0.759 116.654 115.700 0.325 0.000 2.571 372 S HA 0.645 5.117 4.470 0.002 0.000 0.284 372 S C -0.132 174.552 174.600 0.140 0.000 1.128 372 S CA 0.139 58.480 58.200 0.235 0.000 0.970 372 S CB 1.450 64.724 63.200 0.123 0.000 1.039 372 S HN 0.843 nan 8.310 nan 0.000 0.485 373 G N 2.618 111.492 108.800 0.122 0.000 2.880 373 G HA2 -0.119 3.842 3.960 0.002 0.000 0.617 373 G HA3 -0.119 3.842 3.960 0.002 0.000 0.617 373 G C -1.282 173.756 174.900 0.230 0.000 1.493 373 G CA 0.016 45.193 45.100 0.127 0.000 0.916 373 G HN 1.281 nan 8.290 nan 0.000 0.553 374 Y N 0.372 120.722 120.300 0.083 0.000 2.424 374 Y HA 0.522 5.074 4.550 0.002 0.000 0.323 374 Y C -0.357 175.589 175.900 0.077 0.000 1.174 374 Y CA -0.101 58.049 58.100 0.084 0.000 1.060 374 Y CB 1.465 40.003 38.460 0.129 0.000 1.314 374 Y HN 1.093 nan 8.280 nan 0.000 0.439 375 E N 4.955 124.983 120.200 -0.286 0.000 2.408 375 E HA 0.627 4.979 4.350 0.002 0.000 0.275 375 E C -1.712 174.788 176.600 -0.166 0.000 0.935 375 E CA -1.314 55.043 56.400 -0.072 0.000 0.775 375 E CB 2.426 32.098 29.700 -0.047 0.000 1.277 375 E HN 0.351 nan 8.360 nan 0.000 0.455 376 M N 2.230 121.846 119.600 0.028 0.000 2.294 376 M HA 0.468 4.949 4.480 0.002 0.000 0.335 376 M C -1.071 175.415 176.300 0.311 0.000 1.079 376 M CA -0.743 54.611 55.300 0.089 0.000 0.982 376 M CB 1.030 33.649 32.600 0.032 0.000 1.651 376 M HN 0.605 nan 8.290 nan 0.000 0.437 377 L N 2.516 123.862 121.223 0.205 0.000 2.381 377 L HA 0.503 4.845 4.340 0.002 0.000 0.274 377 L C 0.029 176.723 176.870 -0.293 0.000 0.988 377 L CA -0.676 54.153 54.840 -0.018 0.000 0.824 377 L CB 2.326 44.331 42.059 -0.089 0.000 1.263 377 L HN 0.616 nan 8.230 nan 0.000 0.410 378 K N 3.066 122.943 120.400 -0.870 0.000 2.310 378 K HA 0.440 4.761 4.320 0.002 0.000 0.290 378 K C -1.193 175.088 176.600 -0.531 0.000 1.077 378 K CA -0.326 55.219 56.287 -1.237 0.000 0.922 378 K CB 0.828 32.355 32.500 -1.622 0.000 1.057 378 K HN 0.392 nan 8.250 nan 0.000 0.479 379 V N 7.643 127.351 119.914 -0.343 0.000 2.327 379 V HA 0.232 4.353 4.120 0.002 0.000 0.272 379 V C -2.337 173.677 176.094 -0.135 0.000 1.019 379 V CA -2.112 60.072 62.300 -0.193 0.000 0.814 379 V CB 1.006 32.748 31.823 -0.135 0.000 1.040 379 V HN 0.803 nan 8.190 nan 0.000 0.440 380 P HA 0.108 nan 4.420 nan 0.000 0.262 380 P C 0.519 177.797 177.300 -0.036 0.000 1.182 380 P CA 0.529 63.589 63.100 -0.067 0.000 0.761 380 P CB 0.174 31.839 31.700 -0.058 0.000 0.795 381 N N 1.320 120.016 118.700 -0.007 0.000 2.725 381 N HA -0.263 4.478 4.740 0.002 0.000 0.249 381 N C 1.071 176.581 175.510 0.001 0.000 1.103 381 N CA 0.976 54.030 53.050 0.006 0.000 0.707 381 N CB -1.467 37.022 38.487 0.003 0.000 1.043 381 N HN 0.510 nan 8.380 nan 0.000 0.553 382 A N 0.561 123.377 122.820 -0.007 0.000 1.903 382 A HA -0.200 4.122 4.320 0.002 0.000 0.219 382 A C 2.296 179.883 177.584 0.004 0.000 1.191 382 A CA 1.897 53.925 52.037 -0.014 0.000 0.638 382 A CB -0.380 18.607 19.000 -0.023 0.000 0.823 382 A HN 0.333 nan 8.150 nan 0.000 0.451 383 L N 0.121 121.358 121.223 0.024 0.000 2.042 383 L HA -0.138 4.203 4.340 0.002 0.000 0.210 383 L C 2.453 179.343 176.870 0.032 0.000 1.076 383 L CA 2.986 57.847 54.840 0.035 0.000 0.749 383 L CB -0.551 41.536 42.059 0.046 0.000 0.893 383 L HN 0.587 nan 8.230 nan 0.000 0.432 384 T N -5.014 109.556 114.554 0.025 0.000 3.023 384 T HA 0.135 4.486 4.350 0.002 0.000 0.253 384 T C 0.431 175.139 174.700 0.013 0.000 1.038 384 T CA -0.036 62.077 62.100 0.022 0.000 0.962 384 T CB -0.164 68.718 68.868 0.022 0.000 1.018 384 T HN 0.245 nan 8.240 nan 0.000 0.521 385 D N 2.897 123.299 120.400 0.004 0.000 2.427 385 D HA 0.198 4.839 4.640 0.002 0.000 0.226 385 D C 0.247 176.540 176.300 -0.013 0.000 1.076 385 D CA -0.643 53.354 54.000 -0.005 0.000 0.849 385 D CB 1.207 42.001 40.800 -0.011 0.000 1.052 385 D HN 0.212 nan 8.370 nan 0.000 0.515 386 D N 2.660 123.054 120.400 -0.010 0.000 2.371 386 D HA -0.086 4.555 4.640 0.002 0.000 0.234 386 D C 0.433 176.714 176.300 -0.032 0.000 1.049 386 D CA 0.544 54.533 54.000 -0.017 0.000 0.907 386 D CB 0.093 40.890 40.800 -0.005 0.000 0.891 386 D HN 0.352 nan 8.370 nan 0.000 0.531 387 K N -0.186 120.194 120.400 -0.033 0.000 2.483 387 K HA 0.095 4.416 4.320 0.002 0.000 0.206 387 K C -0.096 176.476 176.600 -0.047 0.000 1.086 387 K CA -0.182 56.081 56.287 -0.040 0.000 1.052 387 K CB 0.999 33.482 32.500 -0.029 0.000 0.904 387 K HN 0.110 nan 8.250 nan 0.000 0.557 388 S N 1.709 117.380 115.700 -0.048 0.000 2.537 388 S HA 0.176 4.647 4.470 0.002 0.000 0.286 388 S C 0.018 174.576 174.600 -0.070 0.000 1.299 388 S CA -0.200 57.968 58.200 -0.054 0.000 1.067 388 S CB 0.898 64.068 63.200 -0.050 0.000 0.864 388 S HN -0.029 nan 8.310 nan 0.000 0.494 389 K N 2.029 122.385 120.400 -0.072 0.000 2.395 389 K HA 0.597 4.918 4.320 0.002 0.000 0.245 389 K C -3.043 173.500 176.600 -0.094 0.000 1.017 389 K CA -2.372 53.867 56.287 -0.080 0.000 0.852 389 K CB 1.114 33.574 32.500 -0.066 0.000 1.311 389 K HN 0.303 nan 8.250 nan 0.000 0.452 390 P HA 0.122 nan 4.420 nan 0.000 0.271 390 P C 0.346 177.576 177.300 -0.117 0.000 1.218 390 P CA 0.079 63.100 63.100 -0.131 0.000 0.780 390 P CB 0.563 32.195 31.700 -0.112 0.000 0.901 391 T N -1.985 112.476 114.554 -0.155 0.000 2.975 391 T HA 0.219 4.571 4.350 0.002 0.000 0.257 391 T C 0.337 174.981 174.700 -0.093 0.000 1.003 391 T CA 0.037 62.071 62.100 -0.109 0.000 0.932 391 T CB 0.276 69.082 68.868 -0.103 0.000 1.087 391 T HN 0.458 nan 8.240 nan 0.000 0.512 395 Q N -0.259 119.809 119.800 0.446 0.000 2.313 395 Q HA 0.539 4.881 4.340 0.002 0.000 0.260 395 Q C -1.093 175.092 176.000 0.309 0.000 0.972 395 Q CA -0.532 55.516 55.803 0.408 0.000 0.886 395 Q CB 1.891 30.952 28.738 0.539 0.000 1.373 395 Q HN 0.582 nan 8.270 nan 0.000 0.416 396 T N 4.860 119.572 114.554 0.262 0.000 2.869 396 T HA 0.296 4.648 4.350 0.002 0.000 0.295 396 T C 0.820 175.701 174.700 0.301 0.000 0.987 396 T CA -0.343 61.892 62.100 0.225 0.000 1.109 396 T CB 0.551 69.519 68.868 0.168 0.000 0.932 396 T HN 0.498 nan 8.240 nan 0.000 0.518 397 I N 1.883 122.652 120.570 0.331 0.000 3.565 397 I HA 0.219 4.391 4.170 0.002 0.000 0.287 397 I C 0.410 176.753 176.117 0.378 0.000 1.193 397 I CA 0.613 62.176 61.300 0.438 0.000 1.402 397 I CB -0.018 38.292 38.000 0.517 0.000 1.284 397 I HN 0.293 nan 8.210 nan 0.000 0.454 398 V N 2.858 122.953 119.914 0.303 0.000 2.709 398 V HA 0.398 4.519 4.120 0.002 0.000 0.308 398 V C -0.002 176.169 176.094 0.129 0.000 1.062 398 V CA -0.752 61.674 62.300 0.210 0.000 0.901 398 V CB 2.888 34.858 31.823 0.246 0.000 1.003 398 V HN 0.031 nan 8.190 nan 0.000 0.425 399 L N 2.662 123.916 121.223 0.050 0.000 2.467 399 L HA 0.259 4.601 4.340 0.002 0.000 0.270 399 L C 1.677 178.536 176.870 -0.018 0.000 1.205 399 L CA 0.179 55.024 54.840 0.010 0.000 0.828 399 L CB 0.151 42.193 42.059 -0.030 0.000 1.101 399 L HN 0.767 nan 8.230 nan 0.000 0.479 400 N N 0.094 118.776 118.700 -0.029 0.000 2.585 400 N HA -0.118 4.623 4.740 0.002 0.000 0.188 400 N C 0.796 176.217 175.510 -0.148 0.000 1.102 400 N CA 0.933 53.947 53.050 -0.059 0.000 0.920 400 N CB 0.265 38.727 38.487 -0.041 0.000 0.963 400 N HN 0.793 nan 8.380 nan 0.000 0.447 401 T N -3.199 111.258 114.554 -0.160 0.000 3.206 401 T HA 0.230 4.581 4.350 0.002 0.000 0.253 401 T C -0.354 174.146 174.700 -0.334 0.000 1.042 401 T CA -0.344 61.612 62.100 -0.240 0.000 0.931 401 T CB 0.327 69.100 68.868 -0.159 0.000 1.029 401 T HN -0.058 nan 8.240 nan 0.000 0.564 402 D N 0.277 120.489 120.400 -0.315 0.000 2.732 402 D HA 0.258 4.899 4.640 0.002 0.000 0.229 402 D C -0.935 175.221 176.300 -0.240 0.000 1.152 402 D CA -0.631 53.190 54.000 -0.299 0.000 0.854 402 D CB 1.588 42.333 40.800 -0.092 0.000 1.590 402 D HN 0.350 nan 8.370 nan 0.000 0.468 403 W N 1.521 122.856 121.300 0.058 0.000 2.216 403 W HA 0.201 4.862 4.660 0.002 0.000 0.326 403 W C 1.427 178.006 176.519 0.099 0.000 1.319 403 W CA -0.276 57.110 57.345 0.068 0.000 1.213 403 W CB 0.803 30.291 29.460 0.048 0.000 1.171 403 W HN 0.298 nan 8.180 nan 0.000 0.557 404 S N 2.015 117.972 115.700 0.429 0.000 3.831 404 S HA 0.981 5.453 4.470 0.002 0.000 0.222 404 S C 0.251 175.022 174.600 0.285 0.000 1.036 404 S CA -0.107 58.285 58.200 0.321 0.000 1.519 404 S CB 1.355 64.773 63.200 0.362 0.000 1.039 404 S HN 0.903 nan 8.310 nan 0.000 0.690 405 G N -0.690 108.285 108.800 0.292 0.000 2.491 405 G HA2 0.297 4.258 3.960 0.002 0.000 0.183 405 G HA3 0.297 4.258 3.960 0.002 0.000 0.183 405 G C -1.661 173.492 174.900 0.421 0.000 1.221 405 G CA -0.738 44.540 45.100 0.296 0.000 0.996 405 G HN 0.549 nan 8.290 nan 0.000 0.474 406 Y N 1.577 121.977 120.300 0.166 0.000 2.511 406 Y HA 0.501 5.052 4.550 0.002 0.000 0.347 406 Y C 1.275 177.245 175.900 0.117 0.000 1.257 406 Y CA -0.248 57.959 58.100 0.179 0.000 1.469 406 Y CB 0.906 39.502 38.460 0.226 0.000 1.353 406 Y HN 0.866 nan 8.280 nan 0.000 0.617 407 S N -0.280 115.487 115.700 0.111 0.000 2.550 407 S HA 0.924 5.395 4.470 0.002 0.000 0.270 407 S C -0.518 173.873 174.600 -0.347 0.000 1.145 407 S CA -0.380 57.657 58.200 -0.272 0.000 0.852 407 S CB 2.119 65.280 63.200 -0.065 0.000 1.119 407 S HN 1.040 nan 8.310 nan 0.000 0.465 408 G N 0.498 108.680 108.800 -1.030 0.000 2.649 408 G HA2 0.694 4.656 3.960 0.002 0.000 0.290 408 G HA3 0.694 4.656 3.960 0.002 0.000 0.290 408 G C -1.044 173.496 174.900 -0.600 0.000 1.426 408 G CA -0.333 44.485 45.100 -0.470 0.000 0.794 408 G HN 1.436 nan 8.290 nan 0.000 0.483 409 S N -1.065 114.531 115.700 -0.173 0.000 2.593 409 S HA 0.913 5.385 4.470 0.002 0.000 0.297 409 S C -0.729 174.046 174.600 0.291 0.000 1.112 409 S CA -0.663 57.498 58.200 -0.065 0.000 1.043 409 S CB 1.581 64.742 63.200 -0.066 0.000 1.054 409 S HN 1.830 nan 8.310 nan 0.000 0.516 410 F N -1.591 118.434 119.950 0.125 0.000 2.719 410 F HA 0.797 5.325 4.527 0.002 0.000 0.309 410 F C -1.525 174.336 175.800 0.101 0.000 1.138 410 F CA -1.310 56.768 58.000 0.130 0.000 0.943 410 F CB 1.146 40.232 39.000 0.143 0.000 1.304 410 F HN 0.614 nan 8.300 nan 0.000 0.445 411 M N 1.926 121.525 119.600 -0.002 0.000 2.569 411 M HA 0.281 4.762 4.480 0.002 0.000 0.279 411 M C -1.156 175.169 176.300 0.042 0.000 1.253 411 M CA -0.661 54.538 55.300 -0.168 0.000 0.867 411 M CB 2.393 34.902 32.600 -0.152 0.000 1.727 411 M HN 0.896 nan 8.290 nan 0.000 0.467 412 D N 0.837 121.257 120.400 0.033 0.000 2.311 412 D HA 0.859 5.500 4.640 0.002 0.000 0.284 412 D C -0.681 175.639 176.300 0.032 0.000 1.182 412 D CA 0.475 54.589 54.000 0.190 0.000 1.111 412 D CB 0.995 41.931 40.800 0.227 0.000 1.176 412 D HN 0.894 nan 8.370 nan 0.000 0.539 413 A N -1.367 121.588 122.820 0.225 0.000 2.563 413 A HA 0.224 4.546 4.320 0.002 0.000 0.527 413 A C -0.638 177.018 177.584 0.121 0.000 0.593 413 A CA -0.544 51.593 52.037 0.166 0.000 0.401 413 A CB -0.702 18.381 19.000 0.138 0.000 2.825 413 A HN 0.350 nan 8.150 nan 0.000 0.490 414 E N -0.020 120.232 120.200 0.088 0.000 2.405 414 E HA 0.625 4.976 4.350 0.002 0.000 0.253 414 E C 0.788 177.407 176.600 0.033 0.000 1.257 414 E CA 0.869 57.304 56.400 0.058 0.000 0.960 414 E CB 0.793 30.520 29.700 0.044 0.000 1.077 414 E HN 2.467 nan 8.360 nan 0.000 0.512 415 G N 0.463 109.269 108.800 0.011 0.000 2.592 415 G HA2 -0.164 3.798 3.960 0.002 0.000 0.684 415 G HA3 -0.164 3.798 3.960 0.002 0.000 0.684 415 G C -0.172 174.702 174.900 -0.042 0.000 1.291 415 G CA -0.221 44.871 45.100 -0.014 0.000 0.891 415 G HN 0.400 nan 8.290 nan 0.000 0.544 416 E N -1.030 119.132 120.200 -0.065 0.000 2.481 416 E HA 0.355 4.706 4.350 0.002 0.000 0.198 416 E C 1.014 177.517 176.600 -0.162 0.000 1.027 416 E CA 0.805 57.146 56.400 -0.097 0.000 0.900 416 E CB 0.235 29.893 29.700 -0.071 0.000 0.993 416 E HN 1.042 nan 8.360 nan 0.000 0.482 417 c N -1.575 116.929 118.600 -0.160 0.000 3.171 417 c HA 0.605 5.177 4.570 0.002 0.000 0.308 417 c C -0.918 173.081 174.090 -0.151 0.000 1.334 417 c CA -1.444 54.758 56.329 -0.211 0.000 1.473 417 c CB 0.262 42.698 42.510 -0.123 0.000 1.866 417 c HN -0.007 nan 8.230 nan 0.000 0.465 418 Y N 0.856 121.122 120.300 -0.057 0.000 2.327 418 Y HA 0.538 5.090 4.550 0.002 0.000 0.336 418 Y C 0.950 176.771 175.900 -0.132 0.000 1.035 418 Y CA -0.357 57.699 58.100 -0.074 0.000 1.165 418 Y CB 0.551 38.990 38.460 -0.035 0.000 1.181 418 Y HN 0.728 nan 8.280 nan 0.000 0.494 419 R N 2.937 123.442 120.500 0.008 0.000 2.242 419 R HA 0.570 4.912 4.340 0.002 0.000 0.334 419 R C -0.255 175.878 176.300 -0.278 0.000 1.071 419 R CA -0.481 55.526 56.100 -0.156 0.000 0.922 419 R CB 0.157 30.381 30.300 -0.128 0.000 1.023 419 R HN 0.840 nan 8.270 nan 0.000 0.458 420 A N 4.181 126.741 122.820 -0.433 0.000 2.540 420 A HA 0.201 4.523 4.320 0.002 0.000 0.239 420 A C -0.319 177.014 177.584 -0.419 0.000 1.061 420 A CA -0.146 51.483 52.037 -0.680 0.000 0.758 420 A CB 0.056 18.241 19.000 -1.358 0.000 0.991 420 A HN 0.880 nan 8.150 nan 0.000 0.502 421 c N 0.788 119.134 118.600 -0.423 0.000 3.154 421 c HA 0.946 5.517 4.570 0.002 0.000 0.312 421 c C -0.622 173.225 174.090 -0.405 0.000 1.349 421 c CA -0.467 55.503 56.329 -0.599 0.000 1.518 421 c CB 1.204 42.786 42.510 -1.548 0.000 1.934 421 c HN 1.058 nan 8.230 nan 0.000 0.462 422 F N -0.334 119.339 119.950 -0.463 0.000 2.741 422 F HA 0.765 5.293 4.527 0.002 0.000 0.311 422 F C -1.400 174.353 175.800 -0.079 0.000 1.149 422 F CA -1.223 56.487 58.000 -0.483 0.000 0.930 422 F CB 0.784 39.074 39.000 -1.182 0.000 1.312 422 F HN 0.716 nan 8.300 nan 0.000 0.450 423 Y N -0.161 120.165 120.300 0.044 0.000 2.570 423 Y HA 0.896 5.448 4.550 0.002 0.000 0.345 423 Y C -1.919 173.983 175.900 0.003 0.000 1.014 423 Y CA -2.003 56.062 58.100 -0.058 0.000 1.063 423 Y CB 1.616 40.014 38.460 -0.103 0.000 1.272 423 Y HN 0.594 nan 8.280 nan 0.000 0.477 424 V N 1.981 121.900 119.914 0.008 0.000 2.588 424 V HA 0.304 4.426 4.120 0.002 0.000 0.304 424 V C -0.545 175.628 176.094 0.130 0.000 1.042 424 V CA -1.015 61.237 62.300 -0.080 0.000 0.877 424 V CB 1.543 33.201 31.823 -0.276 0.000 0.996 424 V HN 0.894 nan 8.190 nan 0.000 0.425 425 E N 4.531 124.858 120.200 0.212 0.000 2.259 425 E HA 0.389 4.740 4.350 0.002 0.000 0.281 425 E C -1.160 175.535 176.600 0.158 0.000 1.037 425 E CA -0.507 56.015 56.400 0.203 0.000 0.854 425 E CB 0.896 30.748 29.700 0.253 0.000 1.051 425 E HN 0.637 nan 8.360 nan 0.000 0.409 426 L N 7.132 128.437 121.223 0.136 0.000 2.314 426 L HA 0.373 4.714 4.340 0.002 0.000 0.275 426 L C -0.038 176.922 176.870 0.150 0.000 1.068 426 L CA -0.535 54.404 54.840 0.164 0.000 0.894 426 L CB 0.271 42.425 42.059 0.159 0.000 1.275 426 L HN 0.514 nan 8.230 nan 0.000 0.432 427 I N 3.603 124.256 120.570 0.138 0.000 2.556 427 I HA 0.198 4.370 4.170 0.002 0.000 0.284 427 I C 0.306 176.457 176.117 0.058 0.000 1.114 427 I CA -0.024 61.313 61.300 0.063 0.000 1.418 427 I CB 0.320 38.307 38.000 -0.021 0.000 1.394 427 I HN 0.502 nan 8.210 nan 0.000 0.552 428 R N 4.025 124.569 120.500 0.074 0.000 2.807 428 R HA 0.766 5.107 4.340 0.002 0.000 0.276 428 R C 0.180 176.480 176.300 -0.001 0.000 0.979 428 R CA -0.382 55.767 56.100 0.083 0.000 0.928 428 R CB 1.485 31.933 30.300 0.247 0.000 1.191 428 R HN 0.897 nan 8.270 nan 0.000 0.471 429 G N 1.604 110.215 108.800 -0.314 0.000 2.484 429 G HA2 -0.253 3.708 3.960 0.002 0.000 0.225 429 G HA3 -0.253 3.708 3.960 0.002 0.000 0.225 429 G C -0.829 173.794 174.900 -0.462 0.000 1.250 429 G CA -0.611 44.103 45.100 -0.643 0.000 0.926 429 G HN 0.502 nan 8.290 nan 0.000 0.581 430 R N 1.767 122.031 120.500 -0.393 0.000 2.594 430 R HA 0.362 4.704 4.340 0.002 0.000 0.272 430 R C -1.120 175.019 176.300 -0.269 0.000 1.074 430 R CA -0.712 55.196 56.100 -0.320 0.000 1.105 430 R CB 1.020 31.160 30.300 -0.267 0.000 1.008 430 R HN 0.439 nan 8.270 nan 0.000 0.472 431 P HA -0.009 nan 4.420 nan 0.000 0.239 431 P C 0.104 177.214 177.300 -0.317 0.000 1.188 431 P CA 0.666 63.609 63.100 -0.261 0.000 0.794 431 P CB 0.480 32.066 31.700 -0.191 0.000 0.937 432 K N 0.770 120.898 120.400 -0.455 0.000 2.148 432 K HA -0.016 4.305 4.320 0.002 0.000 0.204 432 K C 0.710 177.104 176.600 -0.343 0.000 1.050 432 K CA 0.915 56.895 56.287 -0.512 0.000 0.942 432 K CB -0.088 31.699 32.500 -1.188 0.000 0.724 432 K HN 0.419 nan 8.250 nan 0.000 0.446 433 E N 1.867 121.840 120.200 -0.379 0.000 2.751 433 E HA 0.020 4.371 4.350 0.002 0.000 0.219 433 E C -0.561 175.809 176.600 -0.384 0.000 1.060 433 E CA -0.213 56.016 56.400 -0.286 0.000 0.893 433 E CB 0.654 30.201 29.700 -0.255 0.000 1.300 433 E HN 0.152 nan 8.360 nan 0.000 0.433 434 D N 1.171 121.366 120.400 -0.342 0.000 2.336 434 D HA -0.088 4.554 4.640 0.002 0.000 0.229 434 D C 0.975 176.971 176.300 -0.506 0.000 1.061 434 D CA 0.176 53.916 54.000 -0.434 0.000 0.875 434 D CB 0.188 40.764 40.800 -0.372 0.000 0.904 434 D HN 0.127 nan 8.370 nan 0.000 0.525 435 K N 0.071 120.233 120.400 -0.396 0.000 2.288 435 K HA 0.017 4.338 4.320 0.002 0.000 0.201 435 K C 0.862 177.201 176.600 -0.435 0.000 1.048 435 K CA 0.625 56.703 56.287 -0.348 0.000 0.956 435 K CB 0.258 32.640 32.500 -0.198 0.000 0.746 435 K HN 0.262 nan 8.250 nan 0.000 0.461 436 V N -3.432 116.140 119.914 -0.570 0.000 2.850 436 V HA 0.265 4.386 4.120 0.002 0.000 0.315 436 V C -0.006 175.657 176.094 -0.718 0.000 1.064 436 V CA -0.989 60.921 62.300 -0.650 0.000 0.979 436 V CB 1.118 32.243 31.823 -1.164 0.000 1.039 436 V HN 0.192 nan 8.190 nan 0.000 0.452 437 W N 0.893 121.972 121.300 -0.368 0.000 3.278 437 W HA 0.355 5.017 4.660 0.002 0.000 0.308 437 W C 0.695 177.139 176.519 -0.124 0.000 1.253 437 W CA -0.595 56.633 57.345 -0.195 0.000 1.759 437 W CB 0.334 29.759 29.460 -0.058 0.000 1.093 437 W HN 0.787 nan 8.180 nan 0.000 0.648 438 W N -0.375 120.961 121.300 0.060 0.000 2.703 438 W HA 0.786 5.448 4.660 0.002 0.000 0.359 438 W C -0.787 175.669 176.519 -0.105 0.000 1.168 438 W CA -0.997 56.334 57.345 -0.023 0.000 1.177 438 W CB 0.314 29.748 29.460 -0.044 0.000 1.434 438 W HN -0.532 nan 8.180 nan 0.000 0.618 439 T N 1.385 116.173 114.554 0.390 0.000 2.991 439 T HA 0.399 4.750 4.350 0.002 0.000 0.303 439 T C -0.890 173.967 174.700 0.261 0.000 1.015 439 T CA -0.207 62.033 62.100 0.234 0.000 1.007 439 T CB 2.070 70.950 68.868 0.019 0.000 1.034 439 T HN 0.530 nan 8.240 nan 0.000 0.446 440 S N 2.160 118.015 115.700 0.259 0.000 3.121 440 S HA 0.816 5.287 4.470 0.002 0.000 0.324 440 S C -1.746 172.884 174.600 0.051 0.000 1.192 440 S CA -0.686 57.543 58.200 0.050 0.000 0.937 440 S CB 1.226 64.329 63.200 -0.162 0.000 1.336 440 S HN 0.950 nan 8.310 nan 0.000 0.664 441 N N -0.387 118.315 118.700 0.005 0.000 3.227 441 N HA 0.375 5.117 4.740 0.002 0.000 0.241 441 N C -1.507 174.021 175.510 0.030 0.000 1.480 441 N CA -0.296 52.778 53.050 0.040 0.000 0.886 441 N CB 1.066 39.577 38.487 0.039 0.000 1.406 441 N HN 0.728 nan 8.380 nan 0.000 0.514 442 S N -0.524 115.215 115.700 0.065 0.000 2.745 442 S HA 0.815 5.287 4.470 0.002 0.000 0.306 442 S C -0.702 173.930 174.600 0.054 0.000 1.137 442 S CA -0.766 57.477 58.200 0.071 0.000 0.900 442 S CB 1.372 64.630 63.200 0.096 0.000 1.176 442 S HN 0.546 nan 8.310 nan 0.000 0.520 443 I N 0.750 121.334 120.570 0.022 0.000 2.608 443 I HA 0.681 4.852 4.170 0.002 0.000 0.295 443 I C -1.146 174.938 176.117 -0.054 0.000 1.049 443 I CA -1.114 60.125 61.300 -0.101 0.000 1.063 443 I CB 2.117 39.806 38.000 -0.519 0.000 1.248 443 I HN 0.540 nan 8.210 nan 0.000 0.424 444 V N 4.962 124.848 119.914 -0.046 0.000 2.709 444 V HA 0.805 4.926 4.120 0.002 0.000 0.308 444 V C -0.719 175.308 176.094 -0.111 0.000 1.062 444 V CA -0.033 62.231 62.300 -0.060 0.000 0.901 444 V CB 2.222 34.036 31.823 -0.015 0.000 1.003 444 V HN 0.888 nan 8.190 nan 0.000 0.425 445 S N 7.640 123.262 115.700 -0.130 0.000 2.546 445 S HA 0.856 5.327 4.470 0.002 0.000 0.274 445 S C -1.078 173.361 174.600 -0.269 0.000 1.121 445 S CA -0.935 57.174 58.200 -0.152 0.000 0.887 445 S CB 2.099 65.436 63.200 0.228 0.000 1.094 445 S HN 0.724 nan 8.310 nan 0.000 0.474 446 M N 1.149 120.355 119.600 -0.656 0.000 2.658 446 M HA 0.642 5.123 4.480 0.002 0.000 0.295 446 M C -1.070 174.913 176.300 -0.529 0.000 1.248 446 M CA -0.441 54.523 55.300 -0.561 0.000 0.843 446 M CB 1.506 33.748 32.600 -0.597 0.000 1.749 446 M HN 0.836 nan 8.290 nan 0.000 0.464 447 c N 0.256 118.566 118.600 -0.484 0.000 2.994 447 c HA 0.700 5.271 4.570 0.002 0.000 0.304 447 c C 0.451 174.291 174.090 -0.417 0.000 1.273 447 c CA -0.756 55.312 56.329 -0.434 0.000 1.537 447 c CB 2.189 44.370 42.510 -0.549 0.000 2.001 447 c HN 1.003 nan 8.230 nan 0.000 0.471 448 S N 1.031 116.418 115.700 -0.523 0.000 2.592 448 S HA 0.605 5.076 4.470 0.002 0.000 0.271 448 S C -0.333 174.030 174.600 -0.394 0.000 1.326 448 S CA -0.241 57.433 58.200 -0.876 0.000 1.024 448 S CB 1.229 63.711 63.200 -1.196 0.000 0.921 448 S HN 0.931 nan 8.310 nan 0.000 0.527 449 S N -0.007 115.440 115.700 -0.421 0.000 2.542 449 S HA 0.528 4.999 4.470 0.002 0.000 0.293 449 S C 0.872 175.270 174.600 -0.338 0.000 1.089 449 S CA -0.179 57.891 58.200 -0.217 0.000 0.961 449 S CB 1.351 64.497 63.200 -0.090 0.000 1.062 449 S HN 0.990 nan 8.310 nan 0.000 0.483 450 T N 0.246 114.653 114.554 -0.246 0.000 3.100 450 T HA 0.228 4.580 4.350 0.002 0.000 0.253 450 T C 0.405 174.939 174.700 -0.277 0.000 1.118 450 T CA 0.123 62.067 62.100 -0.259 0.000 1.058 450 T CB -0.130 68.645 68.868 -0.156 0.000 0.953 450 T HN 0.474 nan 8.240 nan 0.000 0.515 451 E N 0.982 121.055 120.200 -0.212 0.000 2.342 451 E HA 0.379 4.730 4.350 0.002 0.000 0.257 451 E C -0.994 175.457 176.600 -0.248 0.000 1.150 451 E CA -0.905 55.431 56.400 -0.108 0.000 0.926 451 E CB 0.470 30.161 29.700 -0.015 0.000 1.074 451 E HN 0.372 nan 8.360 nan 0.000 0.449 452 F N 1.212 121.177 119.950 0.024 0.000 2.318 452 F HA 0.260 4.788 4.527 0.002 0.000 0.356 452 F C 0.225 176.064 175.800 0.065 0.000 1.109 452 F CA -0.350 57.682 58.000 0.053 0.000 1.234 452 F CB 0.091 39.129 39.000 0.063 0.000 1.545 452 F HN -0.011 nan 8.300 nan 0.000 0.534 453 L N 1.660 122.976 121.223 0.155 0.000 2.417 453 L HA 0.395 4.736 4.340 0.002 0.000 0.268 453 L C 1.225 178.206 176.870 0.184 0.000 1.158 453 L CA -0.568 54.364 54.840 0.153 0.000 0.819 453 L CB 0.399 42.542 42.059 0.140 0.000 1.112 453 L HN 0.550 nan 8.230 nan 0.000 0.458 454 G N 1.562 110.454 108.800 0.152 0.000 2.554 454 G HA2 0.266 4.228 3.960 0.002 0.000 0.238 454 G HA3 0.266 4.228 3.960 0.002 0.000 0.238 454 G C -0.431 174.585 174.900 0.193 0.000 1.259 454 G CA -0.438 44.747 45.100 0.142 0.000 0.843 454 G HN 0.732 nan 8.290 nan 0.000 0.582 455 Q N -0.419 119.507 119.800 0.209 0.000 2.248 455 Q HA 0.643 4.984 4.340 0.002 0.000 0.263 455 Q C -1.361 174.818 176.000 0.299 0.000 1.007 455 Q CA -1.050 54.927 55.803 0.291 0.000 0.877 455 Q CB 2.278 31.196 28.738 0.299 0.000 1.315 455 Q HN 0.509 nan 8.270 nan 0.000 0.454 456 W N 1.843 123.208 121.300 0.108 0.000 3.062 456 W HA 0.324 4.986 4.660 0.002 0.000 0.336 456 W C -1.699 174.696 176.519 -0.206 0.000 1.224 456 W CA -1.015 56.255 57.345 -0.125 0.000 1.159 456 W CB 1.769 31.026 29.460 -0.339 0.000 1.454 456 W HN 0.886 nan 8.180 nan 0.000 0.569 457 D N 0.487 120.699 120.400 -0.314 0.000 2.217 457 D HA 0.315 4.956 4.640 0.002 0.000 0.248 457 D C -1.191 174.613 176.300 -0.827 0.000 1.008 457 D CA -0.361 53.448 54.000 -0.318 0.000 0.914 457 D CB 1.495 42.202 40.800 -0.155 0.000 1.182 457 D HN 0.394 nan 8.370 nan 0.000 0.451 458 W N 1.708 122.943 121.300 -0.108 0.000 2.319 458 W HA 0.285 4.946 4.660 0.003 0.000 0.288 458 W C -2.222 174.259 176.519 -0.064 0.000 0.959 458 W CA -1.545 55.725 57.345 -0.125 0.000 1.784 458 W CB 1.253 30.704 29.460 -0.015 0.000 1.848 458 W HN 0.183 nan 8.180 nan 0.000 0.408 459 P HA 0.052 nan 4.420 nan 0.000 0.277 459 P C 0.574 177.937 177.300 0.105 0.000 1.271 459 P CA 0.048 63.184 63.100 0.061 0.000 0.795 459 P CB 1.726 33.413 31.700 -0.022 0.000 1.101 460 D N 0.220 120.693 120.400 0.120 0.000 2.104 460 D HA -0.114 4.528 4.640 0.002 0.000 0.194 460 D C 1.449 177.822 176.300 0.122 0.000 0.994 460 D CA 2.712 56.794 54.000 0.137 0.000 0.830 460 D CB -0.663 40.234 40.800 0.162 0.000 0.959 460 D HN 0.680 nan 8.370 nan 0.000 0.452 461 G N -0.907 107.951 108.800 0.098 0.000 2.195 461 G HA2 -0.156 3.805 3.960 0.002 0.000 0.246 461 G HA3 -0.156 3.805 3.960 0.002 0.000 0.246 461 G C 0.388 175.359 174.900 0.118 0.000 0.984 461 G CA 0.468 45.618 45.100 0.083 0.000 0.633 461 G HN 0.780 nan 8.290 nan 0.000 0.525 462 A N 0.161 123.081 122.820 0.166 0.000 2.302 462 A HA 0.694 5.016 4.320 0.002 0.000 0.285 462 A C 0.382 178.073 177.584 0.177 0.000 1.105 462 A CA -0.104 52.076 52.037 0.238 0.000 0.816 462 A CB 0.541 19.760 19.000 0.364 0.000 1.067 462 A HN 0.281 nan 8.150 nan 0.000 0.489 463 K N 2.638 123.111 120.400 0.121 0.000 2.292 463 K HA 0.256 4.577 4.320 0.002 0.000 0.270 463 K C 0.465 177.130 176.600 0.108 0.000 1.062 463 K CA -0.628 55.601 56.287 -0.097 0.000 0.916 463 K CB 1.000 33.078 32.500 -0.703 0.000 1.166 463 K HN 0.610 nan 8.250 nan 0.000 0.458 464 I N 3.056 123.725 120.570 0.165 0.000 2.248 464 I HA -0.318 3.854 4.170 0.002 0.000 0.248 464 I C 2.223 178.486 176.117 0.244 0.000 1.107 464 I CA 1.632 63.084 61.300 0.253 0.000 1.373 464 I CB -0.520 37.517 38.000 0.062 0.000 1.055 464 I HN 0.689 nan 8.210 nan 0.000 0.418 465 E N 0.688 120.928 120.200 0.067 0.000 2.147 465 E HA -0.278 4.073 4.350 0.002 0.000 0.199 465 E C 2.089 178.802 176.600 0.190 0.000 1.005 465 E CA 1.598 58.036 56.400 0.062 0.000 0.810 465 E CB -1.149 28.531 29.700 -0.033 0.000 0.736 465 E HN 0.440 nan 8.360 nan 0.000 0.460 466 Y N -0.041 120.325 120.300 0.109 0.000 2.333 466 Y HA -0.055 4.496 4.550 0.002 0.000 0.290 466 Y C 2.100 177.961 175.900 -0.064 0.000 1.144 466 Y CA 0.249 58.338 58.100 -0.019 0.000 1.228 466 Y CB -0.831 37.552 38.460 -0.129 0.000 0.985 466 Y HN -0.004 nan 8.280 nan 0.000 0.542 467 F N -0.805 119.315 119.950 0.284 0.000 2.710 467 F HA 0.048 4.577 4.527 0.002 0.000 0.298 467 F C 1.128 177.048 175.800 0.199 0.000 1.137 467 F CA 0.050 58.212 58.000 0.270 0.000 1.444 467 F CB -0.269 38.977 39.000 0.408 0.000 1.111 467 F HN -0.171 nan 8.300 nan 0.000 0.580 468 L N 0.000 121.396 121.223 0.288 0.000 2.949 468 L HA 0.000 4.341 4.340 0.002 0.000 0.249 468 L CA 0.000 54.950 54.840 0.184 0.000 0.813 468 L CB 0.000 42.130 42.059 0.119 0.000 0.961 468 L HN 0.000 nan 8.230 nan 0.000 0.502