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 2qwh_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 0.000 176.572 176.519 0.089 0.000 1.175 12 W CA 0.000 57.397 57.345 0.086 0.000 1.226 12 W CB 0.000 29.482 29.460 0.036 0.000 1.126 83 D N 0.280 120.687 120.400 0.012 0.000 2.350 83 D HA 0.444 5.085 4.640 0.002 0.000 0.238 83 D C -0.616 175.735 176.300 0.085 0.000 0.989 83 D CA -0.481 53.507 54.000 -0.021 0.000 0.921 83 D CB 1.030 41.861 40.800 0.051 0.000 1.297 83 D HN -0.166 nan 8.370 nan 0.000 0.490 84 F N 1.311 121.345 119.950 0.140 0.000 2.572 84 F HA 0.065 4.594 4.527 0.003 0.000 0.370 84 F C 1.359 177.255 175.800 0.160 0.000 1.103 84 F CA -0.258 57.840 58.000 0.163 0.000 1.286 84 F CB -0.063 38.999 39.000 0.103 0.000 1.105 84 F HN 0.150 nan 8.300 nan 0.000 0.583 85 N N 2.742 121.714 118.700 0.452 0.000 2.518 85 N HA 0.114 4.855 4.740 0.002 0.000 0.266 85 N C -1.103 174.482 175.510 0.125 0.000 1.196 85 N CA -0.095 53.119 53.050 0.272 0.000 0.947 85 N CB 0.295 38.918 38.487 0.226 0.000 1.098 85 N HN 0.414 nan 8.380 nan 0.000 0.450 86 N N 2.805 121.553 118.700 0.081 0.000 2.314 86 N HA 0.270 5.011 4.740 0.002 0.000 0.294 86 N C -0.862 174.810 175.510 0.271 0.000 1.029 86 N CA -0.478 52.603 53.050 0.052 0.000 0.845 86 N CB 1.462 39.937 38.487 -0.019 0.000 1.321 86 N HN 0.460 nan 8.380 nan 0.000 0.481 87 L N 1.846 123.380 121.223 0.518 0.000 2.451 87 L HA 0.102 4.443 4.340 0.002 0.000 0.272 87 L C 1.664 178.715 176.870 0.303 0.000 1.258 87 L CA -0.018 55.074 54.840 0.419 0.000 1.132 87 L CB -0.853 41.381 42.059 0.291 0.000 1.361 87 L HN 0.659 nan 8.230 nan 0.000 0.438 88 T N -2.451 112.228 114.554 0.210 0.000 3.037 88 T HA 0.120 4.472 4.350 0.002 0.000 0.251 88 T C 0.817 175.465 174.700 -0.086 0.000 1.079 88 T CA -0.059 62.082 62.100 0.067 0.000 1.067 88 T CB 0.232 69.130 68.868 0.050 0.000 0.948 88 T HN 0.337 nan 8.240 nan 0.000 0.496 89 K N 0.737 120.935 120.400 -0.338 0.000 2.139 89 K HA 0.661 4.983 4.320 0.002 0.000 0.243 89 K C 0.347 176.735 176.600 -0.353 0.000 0.983 89 K CA -0.993 54.972 56.287 -0.535 0.000 0.890 89 K CB 1.454 33.327 32.500 -1.045 0.000 1.090 89 K HN 0.225 nan 8.250 nan 0.000 0.445 90 G N 0.592 109.265 108.800 -0.212 0.000 2.521 90 G HA2 0.452 4.414 3.960 0.002 0.000 0.323 90 G HA3 0.452 4.414 3.960 0.002 0.000 0.323 90 G C -0.369 174.508 174.900 -0.038 0.000 1.211 90 G CA -0.965 44.108 45.100 -0.044 0.000 0.979 90 G HN 0.365 nan 8.290 nan 0.000 0.490 91 L N -0.372 120.886 121.223 0.058 0.000 2.467 91 L HA 0.160 4.502 4.340 0.002 0.000 0.270 91 L C 0.517 177.359 176.870 -0.048 0.000 1.205 91 L CA -0.639 54.218 54.840 0.028 0.000 0.828 91 L CB 0.393 42.467 42.059 0.025 0.000 1.101 91 L HN 0.369 nan 8.230 nan 0.000 0.479 92 c N 0.683 119.226 118.600 -0.095 0.000 2.580 92 c HA 0.187 4.758 4.570 0.002 0.000 0.371 92 c C 0.970 174.973 174.090 -0.145 0.000 1.308 92 c CA -0.584 55.673 56.329 -0.120 0.000 2.428 92 c CB 0.402 42.825 42.510 -0.146 0.000 2.529 92 c HN 0.697 nan 8.230 nan 0.000 0.657 93 T N 2.582 117.059 114.554 -0.128 0.000 2.834 93 T HA 0.252 4.603 4.350 0.002 0.000 0.298 93 T C -0.037 174.519 174.700 -0.239 0.000 0.966 93 T CA 0.391 62.420 62.100 -0.118 0.000 1.141 93 T CB -0.099 68.725 68.868 -0.073 0.000 0.905 93 T HN 0.368 nan 8.240 nan 0.000 0.535 94 I N 4.216 124.632 120.570 -0.257 0.000 2.287 94 I HA 0.241 4.413 4.170 0.002 0.000 0.290 94 I C 1.029 176.911 176.117 -0.392 0.000 1.069 94 I CA -0.222 60.728 61.300 -0.584 0.000 1.237 94 I CB 0.319 37.759 38.000 -0.934 0.000 1.418 94 I HN 0.705 nan 8.210 nan 0.000 0.481 95 N N 2.961 121.332 118.700 -0.549 0.000 2.356 95 N HA 0.058 4.799 4.740 0.002 0.000 0.178 95 N C -0.022 175.157 175.510 -0.552 0.000 1.075 95 N CA 0.022 52.669 53.050 -0.670 0.000 0.889 95 N CB 0.462 38.108 38.487 -1.403 0.000 0.999 95 N HN 0.711 nan 8.380 nan 0.000 0.464 96 S N -1.294 113.998 115.700 -0.680 0.000 2.660 96 S HA 0.395 4.866 4.470 0.002 0.000 0.264 96 S C -2.311 171.752 174.600 -0.895 0.000 1.131 96 S CA -1.135 56.751 58.200 -0.524 0.000 0.846 96 S CB 0.829 63.954 63.200 -0.125 0.000 1.151 96 S HN 0.169 nan 8.310 nan 0.000 0.486 97 W N 1.834 123.045 121.300 -0.149 0.000 2.785 97 W HA 0.653 5.314 4.660 0.002 0.000 0.333 97 W C 0.188 176.702 176.519 -0.009 0.000 1.062 97 W CA -0.400 56.862 57.345 -0.138 0.000 1.233 97 W CB 1.259 30.700 29.460 -0.032 0.000 1.413 97 W HN 0.886 nan 8.180 nan 0.000 0.489 98 H N 1.227 120.387 119.070 0.150 0.000 2.567 98 H HA 0.577 5.135 4.556 0.002 0.000 0.345 98 H C -0.577 174.816 175.328 0.108 0.000 1.169 98 H CA -1.179 54.952 56.048 0.139 0.000 1.227 98 H CB 1.999 31.803 29.762 0.070 0.000 1.607 98 H HN 0.434 nan 8.280 nan 0.000 0.534 99 I N 2.879 123.594 120.570 0.243 0.000 2.598 99 I HA -0.091 4.081 4.170 0.002 0.000 0.284 99 I C -0.018 176.215 176.117 0.193 0.000 1.140 99 I CA 0.130 61.407 61.300 -0.039 0.000 1.420 99 I CB -0.177 37.661 38.000 -0.270 0.000 1.387 99 I HN 0.652 nan 8.210 nan 0.000 0.553 100 Y N 7.010 127.255 120.300 -0.091 0.000 2.447 100 Y HA 0.580 5.131 4.550 0.002 0.000 0.286 100 Y C 0.855 176.774 175.900 0.031 0.000 1.153 100 Y CA 0.784 58.907 58.100 0.038 0.000 1.241 100 Y CB 0.092 38.566 38.460 0.022 0.000 1.284 100 Y HN 0.514 nan 8.280 nan 0.000 0.520 101 G N 0.478 109.308 108.800 0.049 0.000 2.718 101 G HA2 0.508 4.470 3.960 0.002 0.000 0.295 101 G HA3 0.508 4.470 3.960 0.002 0.000 0.295 101 G C -2.023 172.972 174.900 0.159 0.000 1.421 101 G CA -0.881 44.238 45.100 0.032 0.000 0.902 101 G HN 0.038 nan 8.290 nan 0.000 0.501 102 K N 0.391 120.890 120.400 0.165 0.000 2.571 102 K HA 0.304 4.625 4.320 0.002 0.000 0.252 102 K C -0.664 176.085 176.600 0.248 0.000 0.956 102 K CA -0.594 55.804 56.287 0.184 0.000 0.822 102 K CB 1.789 34.326 32.500 0.062 0.000 1.286 102 K HN 0.528 nan 8.250 nan 0.000 0.439 103 D N 2.581 123.189 120.400 0.348 0.000 2.389 103 D HA -0.024 4.618 4.640 0.002 0.000 0.206 103 D C -0.279 176.133 176.300 0.187 0.000 1.055 103 D CA 0.044 54.225 54.000 0.301 0.000 0.856 103 D CB 0.046 41.145 40.800 0.499 0.000 0.957 103 D HN 0.630 nan 8.370 nan 0.000 0.509 104 N N 0.510 119.310 118.700 0.167 0.000 2.710 104 N HA -0.242 4.500 4.740 0.002 0.000 0.249 104 N C 1.099 176.673 175.510 0.107 0.000 1.059 104 N CA 0.725 53.855 53.050 0.134 0.000 0.720 104 N CB -1.077 37.485 38.487 0.124 0.000 0.983 104 N HN 0.469 nan 8.380 nan 0.000 0.544 105 A N -0.064 122.814 122.820 0.097 0.000 1.908 105 A HA -0.133 4.188 4.320 0.002 0.000 0.218 105 A C 2.213 179.807 177.584 0.018 0.000 1.181 105 A CA 2.023 54.078 52.037 0.030 0.000 0.627 105 A CB -0.310 18.685 19.000 -0.010 0.000 0.818 105 A HN 0.227 nan 8.150 nan 0.000 0.445 106 V N -0.380 119.565 119.914 0.051 0.000 2.427 106 V HA -0.229 3.892 4.120 0.002 0.000 0.248 106 V C 2.576 178.812 176.094 0.237 0.000 1.051 106 V CA 2.089 64.440 62.300 0.084 0.000 1.048 106 V CB -0.851 31.023 31.823 0.086 0.000 0.666 106 V HN 0.503 nan 8.190 nan 0.000 0.456 107 R N -0.060 120.557 120.500 0.195 0.000 2.082 107 R HA -0.112 4.229 4.340 0.002 0.000 0.234 107 R C 2.296 178.671 176.300 0.126 0.000 1.136 107 R CA 2.011 58.225 56.100 0.191 0.000 0.935 107 R CB -0.484 29.905 30.300 0.147 0.000 0.842 107 R HN 0.409 nan 8.270 nan 0.000 0.430 108 I N -0.150 120.471 120.570 0.084 0.000 2.286 108 I HA -0.185 3.987 4.170 0.002 0.000 0.248 108 I C 2.374 178.503 176.117 0.019 0.000 1.115 108 I CA 1.465 62.788 61.300 0.039 0.000 1.392 108 I CB -0.544 37.472 38.000 0.027 0.000 1.065 108 I HN 0.368 nan 8.210 nan 0.000 0.418 109 G N -0.026 108.794 108.800 0.033 0.000 2.559 109 G HA2 -0.221 3.741 3.960 0.002 0.000 0.216 109 G HA3 -0.221 3.741 3.960 0.002 0.000 0.216 109 G C 1.531 176.472 174.900 0.067 0.000 1.126 109 G CA 0.174 45.280 45.100 0.010 0.000 0.778 109 G HN 0.336 nan 8.290 nan 0.000 0.543 110 E N 0.846 121.090 120.200 0.074 0.000 2.265 110 E HA -0.146 4.205 4.350 0.002 0.000 0.196 110 E C 0.312 176.809 176.600 -0.171 0.000 0.996 110 E CA 1.071 57.344 56.400 -0.213 0.000 0.832 110 E CB 0.055 29.476 29.700 -0.466 0.000 0.756 110 E HN 0.418 nan 8.360 nan 0.000 0.491 111 D N -0.251 120.094 120.400 -0.091 0.000 2.940 111 D HA 0.122 4.763 4.640 0.002 0.000 0.366 111 D C -1.486 174.790 176.300 -0.041 0.000 1.446 111 D CA -0.040 53.914 54.000 -0.077 0.000 0.780 111 D CB 0.167 40.909 40.800 -0.097 0.000 1.206 111 D HN 0.057 nan 8.370 nan 0.000 0.454 112 S N -1.141 114.539 115.700 -0.032 0.000 2.595 112 S HA 0.286 4.758 4.470 0.002 0.000 0.270 112 S C -1.226 173.347 174.600 -0.045 0.000 1.145 112 S CA -1.044 57.145 58.200 -0.018 0.000 0.825 112 S CB 0.946 64.140 63.200 -0.011 0.000 1.107 112 S HN -0.127 nan 8.310 nan 0.000 0.461 113 D N 1.613 121.985 120.400 -0.046 0.000 2.662 113 D HA 0.306 4.947 4.640 0.002 0.000 0.228 113 D C -0.220 175.932 176.300 -0.246 0.000 1.093 113 D CA 0.236 54.145 54.000 -0.152 0.000 1.075 113 D CB -0.206 40.472 40.800 -0.204 0.000 1.122 113 D HN 0.399 nan 8.370 nan 0.000 0.475 114 V N 1.809 121.601 119.914 -0.203 0.000 2.439 114 V HA 0.202 4.323 4.120 0.002 0.000 0.282 114 V C 0.798 176.728 176.094 -0.273 0.000 1.039 114 V CA -0.843 61.306 62.300 -0.253 0.000 0.913 114 V CB 1.554 33.254 31.823 -0.205 0.000 0.983 114 V HN 0.218 nan 8.190 nan 0.000 0.460 115 L N 4.596 125.624 121.223 -0.323 0.000 2.439 115 L HA 0.292 4.633 4.340 0.002 0.000 0.269 115 L C 0.036 176.744 176.870 -0.270 0.000 1.179 115 L CA -0.271 54.398 54.840 -0.285 0.000 0.828 115 L CB 1.014 42.892 42.059 -0.301 0.000 1.106 115 L HN 0.344 nan 8.230 nan 0.000 0.467 116 V N 2.088 121.875 119.914 -0.212 0.000 2.555 116 V HA 0.294 4.415 4.120 0.002 0.000 0.286 116 V C 0.585 176.599 176.094 -0.135 0.000 1.044 116 V CA 0.011 62.199 62.300 -0.187 0.000 1.026 116 V CB 1.027 32.773 31.823 -0.127 0.000 0.981 116 V HN 1.022 nan 8.190 nan 0.000 0.480 117 T N 3.612 118.095 114.554 -0.119 0.000 2.716 117 T HA 0.833 5.185 4.350 0.002 0.000 0.286 117 T C -0.549 174.131 174.700 -0.033 0.000 1.052 117 T CA -0.985 61.074 62.100 -0.069 0.000 1.024 117 T CB 2.565 71.381 68.868 -0.086 0.000 1.349 117 T HN 0.582 nan 8.240 nan 0.000 0.525 118 R N -0.810 119.683 120.500 -0.011 0.000 2.829 118 R HA 0.342 4.684 4.340 0.002 0.000 0.284 118 R C -1.399 174.899 176.300 -0.003 0.000 1.006 118 R CA -0.725 55.355 56.100 -0.034 0.000 0.844 118 R CB 0.799 31.055 30.300 -0.073 0.000 1.309 118 R HN 0.902 nan 8.270 nan 0.000 0.494 119 E N -0.110 120.057 120.200 -0.054 0.000 2.252 119 E HA -0.156 4.195 4.350 0.002 0.000 0.218 119 E C -2.491 174.213 176.600 0.173 0.000 1.253 119 E CA 0.729 57.177 56.400 0.080 0.000 0.705 119 E CB -1.113 28.670 29.700 0.138 0.000 1.172 119 E HN 0.255 nan 8.360 nan 0.000 0.369 120 P HA 0.336 nan 4.420 nan 0.000 0.278 120 P C -0.551 176.527 177.300 -0.370 0.000 1.266 120 P CA -0.207 62.828 63.100 -0.108 0.000 0.807 120 P CB 0.734 32.338 31.700 -0.160 0.000 1.094 121 Y N -3.120 116.697 120.300 -0.805 0.000 2.818 121 Y HA 0.644 5.196 4.550 0.002 0.000 0.341 121 Y C -1.774 173.632 175.900 -0.823 0.000 1.283 121 Y CA -1.294 56.044 58.100 -1.269 0.000 1.075 121 Y CB 0.095 38.199 38.460 -0.594 0.000 1.370 121 Y HN 0.136 nan 8.280 nan 0.000 0.448 122 V N 0.844 120.420 119.914 -0.562 0.000 2.914 122 V HA 0.845 4.967 4.120 0.002 0.000 0.314 122 V C -0.747 175.087 176.094 -0.434 0.000 1.084 122 V CA -0.450 61.469 62.300 -0.635 0.000 0.963 122 V CB 1.640 32.689 31.823 -1.289 0.000 1.025 122 V HN 0.890 nan 8.190 nan 0.000 0.432 123 S N 1.230 116.805 115.700 -0.210 0.000 2.543 123 S HA 0.578 5.049 4.470 0.002 0.000 0.273 123 S C -1.068 173.613 174.600 0.136 0.000 1.152 123 S CA -0.390 57.778 58.200 -0.054 0.000 0.910 123 S CB 1.268 64.247 63.200 -0.368 0.000 1.105 123 S HN 0.852 nan 8.310 nan 0.000 0.465 124 c N 3.101 121.850 118.600 0.247 0.000 2.391 124 c HA 0.767 5.338 4.570 0.002 0.000 0.339 124 c C -0.020 174.082 174.090 0.020 0.000 1.205 124 c CA -0.660 55.803 56.329 0.223 0.000 1.937 124 c CB 0.828 43.573 42.510 0.391 0.000 2.341 124 c HN 0.871 nan 8.230 nan 0.000 0.516 125 D N 1.215 121.471 120.400 -0.239 0.000 2.442 125 D HA 0.367 5.009 4.640 0.002 0.000 0.254 125 D C -1.783 173.911 176.300 -1.010 0.000 1.069 125 D CA -1.711 51.833 54.000 -0.759 0.000 1.017 125 D CB 0.581 41.132 40.800 -0.414 0.000 1.172 125 D HN 0.141 nan 8.370 nan 0.000 0.561 126 P HA -0.063 nan 4.420 nan 0.000 0.222 126 P C 0.250 177.333 177.300 -0.361 0.000 1.147 126 P CA 1.135 63.601 63.100 -1.056 0.000 0.790 126 P CB 0.250 31.366 31.700 -0.973 0.000 0.780 127 D N -2.606 117.611 120.400 -0.305 0.000 2.500 127 D HA 0.104 4.745 4.640 0.002 0.000 0.217 127 D C 0.227 176.471 176.300 -0.094 0.000 1.159 127 D CA 0.118 54.035 54.000 -0.139 0.000 0.828 127 D CB 0.457 41.184 40.800 -0.123 0.000 1.039 127 D HN 0.149 nan 8.370 nan 0.000 0.512 128 E N -0.645 119.490 120.200 -0.108 0.000 2.380 128 E HA 0.407 4.759 4.350 0.002 0.000 0.281 128 E C -1.816 174.771 176.600 -0.022 0.000 0.999 128 E CA -0.742 55.620 56.400 -0.062 0.000 0.800 128 E CB 2.040 31.688 29.700 -0.087 0.000 1.228 128 E HN 0.026 nan 8.360 nan 0.000 0.436 129 c N 2.631 121.241 118.600 0.015 0.000 2.379 129 c HA 0.683 5.254 4.570 0.002 0.000 0.323 129 c C -0.219 173.841 174.090 -0.049 0.000 1.262 129 c CA -0.540 55.836 56.329 0.079 0.000 1.581 129 c CB 0.525 43.189 42.510 0.257 0.000 2.221 129 c HN 0.631 nan 8.230 nan 0.000 0.497 130 R N 1.283 121.760 120.500 -0.040 0.000 2.837 130 R HA 0.647 4.988 4.340 0.002 0.000 0.271 130 R C -1.260 174.920 176.300 -0.200 0.000 0.993 130 R CA -0.659 55.298 56.100 -0.237 0.000 0.931 130 R CB 1.414 31.524 30.300 -0.316 0.000 1.206 130 R HN 0.443 nan 8.270 nan 0.000 0.474 131 F N 1.159 120.586 119.950 -0.872 0.000 2.375 131 F HA 0.390 4.918 4.527 0.003 0.000 0.333 131 F C -0.057 174.803 175.800 -1.566 0.000 1.104 131 F CA -0.695 56.598 58.000 -1.179 0.000 1.149 131 F CB 0.526 38.604 39.000 -1.537 0.000 1.190 131 F HN 0.306 nan 8.300 nan 0.000 0.533 132 Y N -0.051 119.559 120.300 -1.149 0.000 2.553 132 Y HA 0.726 5.277 4.550 0.002 0.000 0.347 132 Y C -0.144 175.380 175.900 -0.627 0.000 1.019 132 Y CA -1.142 56.383 58.100 -0.958 0.000 1.032 132 Y CB 2.039 39.662 38.460 -1.397 0.000 1.284 132 Y HN 0.706 nan 8.280 nan 0.000 0.466 133 A N 1.028 123.834 122.820 -0.024 0.000 2.515 133 A HA 0.669 4.990 4.320 0.002 0.000 0.292 133 A C -2.416 175.245 177.584 0.128 0.000 1.065 133 A CA -0.877 51.230 52.037 0.116 0.000 0.641 133 A CB 0.864 20.026 19.000 0.271 0.000 1.306 133 A HN 0.627 nan 8.150 nan 0.000 0.441 134 L N 1.932 123.222 121.223 0.112 0.000 2.264 134 L HA 0.482 4.823 4.340 0.002 0.000 0.287 134 L C 0.859 177.757 176.870 0.047 0.000 1.039 134 L CA -0.397 54.498 54.840 0.092 0.000 0.829 134 L CB 1.433 43.565 42.059 0.122 0.000 1.211 134 L HN 0.767 nan 8.230 nan 0.000 0.427 135 S N 1.936 117.646 115.700 0.016 0.000 2.584 135 S HA 0.093 4.565 4.470 0.002 0.000 0.270 135 S C 0.742 175.350 174.600 0.013 0.000 1.346 135 S CA -0.260 57.923 58.200 -0.027 0.000 1.018 135 S CB 0.878 64.042 63.200 -0.061 0.000 0.899 135 S HN 0.626 nan 8.310 nan 0.000 0.542 136 Q N 1.567 121.368 119.800 0.002 0.000 2.219 136 Q HA 0.193 4.534 4.340 0.002 0.000 0.209 136 Q C 1.043 177.085 176.000 0.069 0.000 0.854 136 Q CA 0.568 56.404 55.803 0.055 0.000 0.960 136 Q CB 0.498 29.265 28.738 0.047 0.000 1.116 136 Q HN 1.160 nan 8.270 nan 0.000 0.500 137 G N 1.957 110.768 108.800 0.018 0.000 2.295 137 G HA2 -0.252 3.709 3.960 0.002 0.000 0.287 137 G HA3 -0.252 3.709 3.960 0.002 0.000 0.287 137 G C 0.034 174.898 174.900 -0.060 0.000 1.055 137 G CA 1.069 46.168 45.100 -0.001 0.000 0.922 137 G HN 0.349 nan 8.290 nan 0.000 0.503 138 T N -1.362 113.149 114.554 -0.071 0.000 2.907 138 T HA 0.644 4.996 4.350 0.002 0.000 0.344 138 T C 0.296 174.935 174.700 -0.101 0.000 1.675 138 T CA 0.826 62.885 62.100 -0.069 0.000 1.076 138 T CB 0.901 69.773 68.868 0.006 0.000 1.483 138 T HN 1.342 nan 8.240 nan 0.000 0.487 139 T N 1.538 116.030 114.554 -0.103 0.000 2.849 139 T HA 0.501 4.853 4.350 0.002 0.000 0.284 139 T C 1.963 176.568 174.700 -0.158 0.000 1.004 139 T CA -0.691 61.321 62.100 -0.146 0.000 1.021 139 T CB 0.383 69.175 68.868 -0.127 0.000 1.013 139 T HN 0.551 nan 8.240 nan 0.000 0.527 140 I N -0.035 120.390 120.570 -0.241 0.000 2.252 140 I HA -0.084 4.087 4.170 0.002 0.000 0.245 140 I C 2.750 178.708 176.117 -0.265 0.000 1.102 140 I CA 0.854 61.900 61.300 -0.424 0.000 1.385 140 I CB -0.386 37.253 38.000 -0.603 0.000 1.064 140 I HN 0.463 nan 8.210 nan 0.000 0.414 141 R N 1.437 121.891 120.500 -0.076 0.000 2.240 141 R HA 0.146 4.488 4.340 0.002 0.000 0.203 141 R C 0.961 177.283 176.300 0.037 0.000 1.011 141 R CA 0.165 56.293 56.100 0.047 0.000 1.007 141 R CB -0.719 29.611 30.300 0.049 0.000 0.911 141 R HN 0.319 nan 8.270 nan 0.000 0.468 142 G N 0.657 109.458 108.800 0.002 0.000 2.491 142 G HA2 0.005 3.966 3.960 0.002 0.000 0.242 142 G HA3 0.005 3.966 3.960 0.002 0.000 0.242 142 G C 0.517 175.430 174.900 0.023 0.000 1.266 142 G CA -0.431 44.682 45.100 0.021 0.000 0.844 142 G HN 0.097 nan 8.290 nan 0.000 0.571 143 K N 0.131 120.512 120.400 -0.032 0.000 2.209 143 K HA -0.102 4.220 4.320 0.002 0.000 0.204 143 K C 1.583 178.080 176.600 -0.171 0.000 1.048 143 K CA 0.962 57.180 56.287 -0.115 0.000 0.940 143 K CB -0.034 32.346 32.500 -0.201 0.000 0.729 143 K HN 0.584 nan 8.250 nan 0.000 0.451 144 H N 0.153 119.208 119.070 -0.026 0.000 2.563 144 H HA 0.006 4.563 4.556 0.003 0.000 0.272 144 H C 2.018 177.350 175.328 0.006 0.000 1.005 144 H CA 1.062 57.089 56.048 -0.034 0.000 1.171 144 H CB 0.113 29.829 29.762 -0.077 0.000 1.351 144 H HN 0.265 nan 8.280 nan 0.000 0.602 145 S N 0.349 116.114 115.700 0.109 0.000 2.481 145 S HA -0.122 4.349 4.470 0.002 0.000 0.231 145 S C 1.122 175.848 174.600 0.210 0.000 0.996 145 S CA -0.075 58.206 58.200 0.135 0.000 0.942 145 S CB -0.231 63.027 63.200 0.097 0.000 0.768 145 S HN 0.198 nan 8.310 nan 0.000 0.520 146 N N 2.060 120.851 118.700 0.152 0.000 2.438 146 N HA 0.331 5.072 4.740 0.002 0.000 0.267 146 N C 1.016 176.593 175.510 0.111 0.000 1.222 146 N CA 1.286 54.418 53.050 0.137 0.000 0.930 146 N CB 0.132 38.583 38.487 -0.059 0.000 1.083 146 N HN 0.532 nan 8.380 nan 0.000 0.476 147 G N 2.078 110.959 108.800 0.134 0.000 2.179 147 G HA2 -0.288 3.674 3.960 0.002 0.000 0.220 147 G HA3 -0.288 3.674 3.960 0.002 0.000 0.220 147 G C 0.780 175.666 174.900 -0.022 0.000 0.990 147 G CA 0.477 45.605 45.100 0.046 0.000 0.646 147 G HN 0.739 nan 8.290 nan 0.000 0.517 148 T N -0.665 113.924 114.554 0.059 0.000 3.228 148 T HA 0.212 4.563 4.350 0.002 0.000 0.261 148 T C 2.118 176.808 174.700 -0.016 0.000 1.171 148 T CA 0.997 63.132 62.100 0.058 0.000 1.056 148 T CB 0.047 68.975 68.868 0.100 0.000 0.938 148 T HN 0.654 nan 8.240 nan 0.000 0.539 149 I N 0.506 120.990 120.570 -0.144 0.000 2.546 149 I HA -0.051 4.121 4.170 0.002 0.000 0.255 149 I C 0.473 176.507 176.117 -0.138 0.000 1.163 149 I CA 0.437 61.635 61.300 -0.171 0.000 1.457 149 I CB -0.110 37.748 38.000 -0.237 0.000 1.092 149 I HN 0.264 nan 8.210 nan 0.000 0.434 150 H N 1.999 121.079 119.070 0.018 0.000 2.928 150 H HA 0.005 4.562 4.556 0.002 0.000 0.338 150 H C 0.598 175.912 175.328 -0.023 0.000 1.047 150 H CA 0.185 56.228 56.048 -0.009 0.000 1.435 150 H CB 0.634 30.397 29.762 0.001 0.000 1.428 150 H HN 0.288 nan 8.280 nan 0.000 0.590 151 D N 2.431 122.875 120.400 0.073 0.000 2.137 151 D HA -0.039 4.603 4.640 0.002 0.000 0.202 151 D C 0.180 176.434 176.300 -0.076 0.000 0.970 151 D CA 1.080 55.072 54.000 -0.014 0.000 0.837 151 D CB 0.591 41.351 40.800 -0.067 0.000 0.981 151 D HN 0.418 nan 8.370 nan 0.000 0.475 152 R N 0.603 120.969 120.500 -0.222 0.000 2.422 152 R HA 0.372 4.713 4.340 0.002 0.000 0.307 152 R C -0.541 175.628 176.300 -0.220 0.000 1.004 152 R CA -0.290 55.550 56.100 -0.432 0.000 0.882 152 R CB 1.930 31.508 30.300 -1.203 0.000 1.164 152 R HN -0.022 nan 8.270 nan 0.000 0.489 153 S N 1.175 116.850 115.700 -0.042 0.000 2.661 153 S HA 0.206 4.677 4.470 0.002 0.000 0.285 153 S C 0.324 174.802 174.600 -0.203 0.000 1.138 153 S CA -0.962 57.149 58.200 -0.149 0.000 0.855 153 S CB 2.001 65.127 63.200 -0.122 0.000 1.136 153 S HN 0.468 nan 8.310 nan 0.000 0.484 154 Q N -0.418 119.027 119.800 -0.591 0.000 2.482 154 Q HA 0.192 4.533 4.340 0.002 0.000 0.209 154 Q C -0.029 175.677 176.000 -0.490 0.000 0.961 154 Q CA 0.970 56.481 55.803 -0.488 0.000 0.945 154 Q CB -0.468 28.000 28.738 -0.450 0.000 1.012 154 Q HN 0.777 nan 8.270 nan 0.000 0.515 155 Y N -0.557 119.781 120.300 0.064 0.000 2.457 155 Y HA 0.255 4.807 4.550 0.002 0.000 0.263 155 Y C 0.388 176.305 175.900 0.028 0.000 1.164 155 Y CA -0.453 57.662 58.100 0.025 0.000 1.274 155 Y CB 0.064 38.524 38.460 0.000 0.000 1.097 155 Y HN -0.101 nan 8.280 nan 0.000 0.523 156 R N 1.100 121.653 120.500 0.088 0.000 2.528 156 R HA 0.764 5.105 4.340 0.002 0.000 0.271 156 R C -0.467 175.863 176.300 0.050 0.000 1.056 156 R CA -0.343 55.812 56.100 0.092 0.000 1.117 156 R CB 1.062 31.448 30.300 0.142 0.000 1.085 156 R HN 0.138 nan 8.270 nan 0.000 0.530 157 A N 1.501 124.340 122.820 0.031 0.000 2.594 157 A HA 0.316 4.638 4.320 0.002 0.000 0.296 157 A C -1.675 175.906 177.584 -0.006 0.000 1.061 157 A CA -0.787 51.243 52.037 -0.011 0.000 0.689 157 A CB 1.294 20.272 19.000 -0.036 0.000 1.280 157 A HN 0.530 nan 8.150 nan 0.000 0.406 158 L N 3.026 124.233 121.223 -0.026 0.000 2.360 158 L HA 0.729 5.070 4.340 0.002 0.000 0.276 158 L C -0.235 176.619 176.870 -0.028 0.000 1.121 158 L CA 0.192 55.038 54.840 0.010 0.000 0.845 158 L CB 0.042 42.117 42.059 0.026 0.000 1.143 158 L HN 0.600 nan 8.230 nan 0.000 0.452 159 I N 1.879 122.454 120.570 0.009 0.000 2.785 159 I HA 0.859 5.031 4.170 0.002 0.000 0.302 159 I C -0.491 175.591 176.117 -0.058 0.000 1.069 159 I CA -0.631 60.665 61.300 -0.008 0.000 1.045 159 I CB 2.213 40.234 38.000 0.034 0.000 1.236 159 I HN 0.659 nan 8.210 nan 0.000 0.429 160 S N 2.654 118.231 115.700 -0.205 0.000 2.570 160 S HA 0.879 5.351 4.470 0.002 0.000 0.286 160 S C -1.336 173.176 174.600 -0.147 0.000 1.099 160 S CA -0.571 57.245 58.200 -0.639 0.000 0.913 160 S CB 1.559 63.974 63.200 -1.308 0.000 1.085 160 S HN 1.053 nan 8.310 nan 0.000 0.480 161 W N -0.984 120.086 121.300 -0.383 0.000 3.074 161 W HA 0.726 5.388 4.660 0.003 0.000 0.332 161 W C -3.633 172.737 176.519 -0.248 0.000 1.253 161 W CA -2.236 54.959 57.345 -0.251 0.000 1.180 161 W CB -0.343 29.008 29.460 -0.182 0.000 1.445 161 W HN 0.489 nan 8.180 nan 0.000 0.573 162 P HA 0.012 nan 4.420 nan 0.000 0.266 162 P C -0.126 176.904 177.300 -0.449 0.000 1.195 162 P CA 0.020 62.980 63.100 -0.233 0.000 0.768 162 P CB 0.474 32.105 31.700 -0.115 0.000 0.838 163 L N 3.605 124.484 121.223 -0.573 0.000 2.640 163 L HA -0.117 4.225 4.340 0.002 0.000 0.280 163 L C 0.718 177.078 176.870 -0.851 0.000 1.229 163 L CA 1.493 55.771 54.840 -0.937 0.000 0.919 163 L CB -0.895 40.788 42.059 -0.627 0.000 1.168 163 L HN 0.541 nan 8.230 nan 0.000 0.496 164 S N 1.140 116.047 115.700 -1.322 0.000 2.981 164 S HA -0.205 4.267 4.470 0.002 0.000 0.274 164 S C 0.689 175.214 174.600 -0.125 0.000 1.297 164 S CA 1.199 59.093 58.200 -0.510 0.000 1.266 164 S CB -1.366 61.650 63.200 -0.307 0.000 1.542 164 S HN 0.774 nan 8.310 nan 0.000 0.674 165 S N 2.205 117.867 115.700 -0.064 0.000 2.652 165 S HA 0.586 5.058 4.470 0.002 0.000 0.270 165 S C -2.112 172.656 174.600 0.280 0.000 1.243 165 S CA -1.022 57.242 58.200 0.107 0.000 0.999 165 S CB 1.077 64.342 63.200 0.108 0.000 0.973 165 S HN 0.267 nan 8.310 nan 0.000 0.544 166 P HA 0.321 nan 4.420 nan 0.000 0.281 166 P C -2.900 174.024 177.300 -0.627 0.000 1.264 166 P CA -2.368 60.677 63.100 -0.092 0.000 0.824 166 P CB -0.033 31.610 31.700 -0.096 0.000 1.092 167 P HA 0.039 nan 4.420 nan 0.000 0.268 167 P C 0.120 176.991 177.300 -0.716 0.000 1.485 167 P CA 0.451 62.626 63.100 -1.542 0.000 1.102 167 P CB -0.611 29.901 31.700 -1.979 0.000 1.501 168 T N -1.086 113.170 114.554 -0.497 0.000 2.927 168 T HA 0.191 4.542 4.350 0.002 0.000 0.281 168 T C 1.124 175.573 174.700 -0.419 0.000 0.998 168 T CA -0.728 61.142 62.100 -0.383 0.000 1.019 168 T CB 0.689 69.409 68.868 -0.247 0.000 1.061 168 T HN -0.032 nan 8.240 nan 0.000 0.518 169 V N 2.968 122.532 119.914 -0.584 0.000 3.456 169 V HA -0.135 3.987 4.120 0.002 0.000 0.271 169 V C 2.150 177.944 176.094 -0.499 0.000 1.242 169 V CA 1.302 63.234 62.300 -0.613 0.000 1.209 169 V CB -2.840 28.479 31.823 -0.840 0.000 0.961 169 V HN 1.071 nan 8.190 nan 0.000 0.521 170 N N -0.431 118.278 118.700 0.016 0.000 2.575 170 N HA -0.231 4.510 4.740 0.002 0.000 0.218 170 N C 0.449 175.961 175.510 0.003 0.000 1.033 170 N CA 0.767 53.827 53.050 0.015 0.000 0.972 170 N CB -0.316 38.185 38.487 0.024 0.000 1.012 170 N HN 0.507 nan 8.380 nan 0.000 0.501 171 S N 0.312 115.979 115.700 -0.054 0.000 2.499 171 S HA 0.190 4.661 4.470 0.002 0.000 0.279 171 S C -0.099 174.476 174.600 -0.042 0.000 1.219 171 S CA -0.881 57.296 58.200 -0.037 0.000 1.062 171 S CB 1.610 64.724 63.200 -0.143 0.000 0.978 171 S HN 0.285 nan 8.310 nan 0.000 0.489 172 R N 2.989 123.466 120.500 -0.038 0.000 2.338 172 R HA 0.413 4.755 4.340 0.002 0.000 0.317 172 R C -1.261 174.979 176.300 -0.102 0.000 0.968 172 R CA -0.455 55.600 56.100 -0.075 0.000 0.849 172 R CB 0.678 30.923 30.300 -0.092 0.000 1.128 172 R HN 0.456 nan 8.270 nan 0.000 0.448 173 V N 5.457 125.304 119.914 -0.112 0.000 2.455 173 V HA 0.055 4.177 4.120 0.002 0.000 0.273 173 V C 0.998 176.959 176.094 -0.222 0.000 1.045 173 V CA -0.069 62.143 62.300 -0.145 0.000 0.976 173 V CB 1.405 33.147 31.823 -0.135 0.000 0.993 173 V HN 0.838 nan 8.190 nan 0.000 0.475 174 E N 2.741 122.796 120.200 -0.243 0.000 2.190 174 E HA 0.085 4.437 4.350 0.002 0.000 0.191 174 E C 0.477 176.660 176.600 -0.695 0.000 0.978 174 E CA 0.905 57.102 56.400 -0.338 0.000 0.839 174 E CB 0.403 30.008 29.700 -0.159 0.000 0.787 174 E HN 0.924 nan 8.360 nan 0.000 0.473 175 c N -1.046 117.223 118.600 -0.553 0.000 3.176 175 c HA 0.490 5.062 4.570 0.002 0.000 0.343 175 c C -1.011 172.924 174.090 -0.257 0.000 1.332 175 c CA -1.401 54.549 56.329 -0.631 0.000 1.200 175 c CB 0.504 42.552 42.510 -0.770 0.000 1.440 175 c HN 0.008 nan 8.230 nan 0.000 0.458 176 I N 2.444 122.931 120.570 -0.139 0.000 2.353 176 I HA 0.804 4.976 4.170 0.002 0.000 0.293 176 I C 0.860 176.921 176.117 -0.093 0.000 0.992 176 I CA 1.141 62.399 61.300 -0.071 0.000 1.268 176 I CB 0.505 38.495 38.000 -0.017 0.000 1.387 176 I HN 1.500 nan 8.210 nan 0.000 0.478 177 G N 6.415 115.156 108.800 -0.099 0.000 2.337 177 G HA2 0.113 4.075 3.960 0.002 0.000 0.298 177 G HA3 0.113 4.075 3.960 0.002 0.000 0.298 177 G C -0.959 173.901 174.900 -0.066 0.000 1.335 177 G CA -0.617 44.347 45.100 -0.226 0.000 0.875 177 G HN 0.638 nan 8.290 nan 0.000 0.579 178 W N -0.080 121.226 121.300 0.010 0.000 2.818 178 W HA 0.632 5.294 4.660 0.003 0.000 0.403 178 W C 0.042 176.584 176.519 0.038 0.000 0.991 178 W CA 0.025 57.381 57.345 0.018 0.000 1.925 178 W CB 0.358 29.819 29.460 0.001 0.000 1.166 178 W HN 0.952 nan 8.180 nan 0.000 0.605 179 S N 1.734 117.546 115.700 0.188 0.000 2.548 179 S HA 0.544 5.016 4.470 0.002 0.000 0.278 179 S C -0.757 173.863 174.600 0.033 0.000 1.150 179 S CA 0.068 58.377 58.200 0.181 0.000 0.907 179 S CB 1.378 64.734 63.200 0.260 0.000 1.108 179 S HN 0.289 nan 8.310 nan 0.000 0.459 180 S N 2.224 117.956 115.700 0.053 0.000 2.643 180 S HA 0.885 5.357 4.470 0.002 0.000 0.270 180 S C -0.762 173.799 174.600 -0.065 0.000 1.166 180 S CA -0.301 57.910 58.200 0.019 0.000 0.815 180 S CB 1.559 64.825 63.200 0.110 0.000 1.139 180 S HN 1.096 nan 8.310 nan 0.000 0.472 181 T N -0.258 114.252 114.554 -0.075 0.000 2.769 181 T HA 0.769 5.120 4.350 0.002 0.000 0.306 181 T C -1.793 172.877 174.700 -0.050 0.000 1.400 181 T CA 0.045 62.028 62.100 -0.194 0.000 1.007 181 T CB 1.418 70.136 68.868 -0.250 0.000 1.392 181 T HN 1.582 nan 8.240 nan 0.000 0.500 182 S N 0.244 115.902 115.700 -0.070 0.000 2.556 182 S HA 0.672 5.143 4.470 0.002 0.000 0.280 182 S C -1.529 173.055 174.600 -0.027 0.000 1.141 182 S CA -0.269 57.921 58.200 -0.016 0.000 0.883 182 S CB 0.097 63.293 63.200 -0.007 0.000 1.103 182 S HN 1.541 nan 8.310 nan 0.000 0.453 183 c N 2.987 121.611 118.600 0.040 0.000 3.241 183 c HA 0.671 5.243 4.570 0.002 0.000 0.348 183 c C -1.019 173.190 174.090 0.198 0.000 1.180 183 c CA -0.869 55.534 56.329 0.123 0.000 1.273 183 c CB 0.828 43.418 42.510 0.132 0.000 1.620 183 c HN 1.002 nan 8.230 nan 0.000 0.510 184 H N 1.836 121.024 119.070 0.198 0.000 2.489 184 H HA 0.330 4.887 4.556 0.002 0.000 0.322 184 H C 0.063 175.620 175.328 0.381 0.000 1.091 184 H CA 0.741 56.900 56.048 0.184 0.000 1.291 184 H CB 1.872 31.604 29.762 -0.051 0.000 1.436 184 H HN 0.952 nan 8.280 nan 0.000 0.480 185 D N 2.112 122.741 120.400 0.381 0.000 2.349 185 D HA 0.124 4.765 4.640 0.002 0.000 0.214 185 D C 1.438 178.179 176.300 0.735 0.000 1.063 185 D CA 0.574 54.888 54.000 0.524 0.000 0.847 185 D CB 0.501 41.551 40.800 0.417 0.000 0.933 185 D HN 0.846 nan 8.370 nan 0.000 0.513 186 G N 0.400 109.747 108.800 0.911 0.000 2.339 186 G HA2 -0.301 3.661 3.960 0.002 0.000 0.209 186 G HA3 -0.301 3.661 3.960 0.002 0.000 0.209 186 G C 1.212 176.396 174.900 0.474 0.000 1.015 186 G CA 0.186 45.741 45.100 0.758 0.000 0.635 186 G HN 0.372 nan 8.290 nan 0.000 0.499 187 K N -0.583 120.028 120.400 0.351 0.000 2.190 187 K HA 0.393 4.715 4.320 0.002 0.000 0.202 187 K C 0.904 177.504 176.600 -0.000 0.000 1.045 187 K CA 1.315 57.678 56.287 0.127 0.000 0.976 187 K CB 0.564 33.056 32.500 -0.013 0.000 0.849 187 K HN 0.307 nan 8.250 nan 0.000 0.468 188 T N -0.679 113.670 114.554 -0.342 0.000 2.711 188 T HA 0.282 4.633 4.350 0.002 0.000 0.302 188 T C -1.850 172.263 174.700 -0.979 0.000 1.373 188 T CA -0.794 60.874 62.100 -0.720 0.000 1.000 188 T CB 1.645 70.180 68.868 -0.555 0.000 1.483 188 T HN 0.082 nan 8.240 nan 0.000 0.499 189 R N 1.754 121.854 120.500 -0.667 0.000 2.474 189 R HA 0.701 5.043 4.340 0.002 0.000 0.295 189 R C -0.567 175.678 176.300 -0.093 0.000 0.980 189 R CA -0.641 55.280 56.100 -0.299 0.000 0.934 189 R CB 1.141 31.395 30.300 -0.077 0.000 1.101 189 R HN 0.698 nan 8.270 nan 0.000 0.469 190 M N 3.067 122.726 119.600 0.097 0.000 2.227 190 M HA 0.341 4.823 4.480 0.002 0.000 0.335 190 M C -1.462 174.894 176.300 0.094 0.000 1.053 190 M CA -0.170 55.245 55.300 0.191 0.000 0.973 190 M CB 1.837 34.557 32.600 0.199 0.000 1.623 190 M HN 0.574 nan 8.290 nan 0.000 0.434 191 S N 5.675 121.442 115.700 0.112 0.000 2.521 191 S HA 0.704 5.176 4.470 0.002 0.000 0.295 191 S C -0.890 173.760 174.600 0.082 0.000 1.098 191 S CA -0.673 57.566 58.200 0.066 0.000 0.999 191 S CB 1.499 64.710 63.200 0.018 0.000 1.034 191 S HN 0.708 nan 8.310 nan 0.000 0.483 192 I N 1.935 122.521 120.570 0.026 0.000 2.466 192 I HA 0.467 4.639 4.170 0.002 0.000 0.289 192 I C -0.936 175.193 176.117 0.018 0.000 1.026 192 I CA -0.450 60.873 61.300 0.038 0.000 1.078 192 I CB 1.622 39.609 38.000 -0.022 0.000 1.249 192 I HN 0.490 nan 8.210 nan 0.000 0.429 193 c N 6.754 125.373 118.600 0.031 0.000 2.498 193 c HA 0.631 5.203 4.570 0.002 0.000 0.316 193 c C -0.040 173.975 174.090 -0.125 0.000 1.209 193 c CA -0.587 55.708 56.329 -0.056 0.000 1.518 193 c CB 1.350 43.815 42.510 -0.074 0.000 2.147 193 c HN 0.560 nan 8.230 nan 0.000 0.483 194 I N 3.242 123.632 120.570 -0.300 0.000 2.441 194 I HA 0.618 4.789 4.170 0.002 0.000 0.295 194 I C 0.264 175.750 176.117 -1.051 0.000 0.994 194 I CA 0.399 61.383 61.300 -0.526 0.000 1.144 194 I CB 1.762 39.453 38.000 -0.515 0.000 1.314 194 I HN 0.817 nan 8.210 nan 0.000 0.445 195 S N 3.661 118.835 115.700 -0.877 0.000 2.651 195 S HA 1.017 5.489 4.470 0.002 0.000 0.279 195 S C -0.502 173.918 174.600 -0.299 0.000 1.148 195 S CA -0.310 57.357 58.200 -0.889 0.000 0.837 195 S CB 2.338 65.311 63.200 -0.379 0.000 1.138 195 S HN 1.294 nan 8.310 nan 0.000 0.478 196 G N 0.423 109.333 108.800 0.184 0.000 2.351 196 G HA2 0.317 4.279 3.960 0.002 0.000 0.353 196 G HA3 0.317 4.279 3.960 0.002 0.000 0.353 196 G C -3.553 171.582 174.900 0.392 0.000 1.358 196 G CA -0.394 44.856 45.100 0.249 0.000 0.995 196 G HN 0.757 nan 8.290 nan 0.000 0.611 197 P HA 0.228 nan 4.420 nan 0.000 0.274 197 P C 0.499 177.850 177.300 0.084 0.000 1.246 197 P CA -0.352 62.800 63.100 0.087 0.000 0.795 197 P CB 0.755 32.477 31.700 0.035 0.000 1.006 198 N N 1.521 120.210 118.700 -0.019 0.000 2.091 198 N HA -0.200 4.541 4.740 0.002 0.000 0.193 198 N C 1.157 176.663 175.510 -0.007 0.000 1.021 198 N CA 1.784 54.809 53.050 -0.042 0.000 0.862 198 N CB -0.958 37.473 38.487 -0.092 0.000 1.018 198 N HN 0.589 nan 8.380 nan 0.000 0.429 199 N N -0.759 117.937 118.700 -0.008 0.000 2.322 199 N HA 0.031 4.772 4.740 0.002 0.000 0.194 199 N C -0.276 175.232 175.510 -0.004 0.000 1.126 199 N CA 0.167 53.209 53.050 -0.013 0.000 0.845 199 N CB 0.082 38.559 38.487 -0.016 0.000 0.976 199 N HN -0.032 nan 8.380 nan 0.000 0.475 200 N N -0.288 118.423 118.700 0.018 0.000 2.527 200 N HA 0.266 5.007 4.740 0.002 0.000 0.279 200 N C -1.116 174.410 175.510 0.026 0.000 1.571 200 N CA -0.160 52.898 53.050 0.012 0.000 0.858 200 N CB 0.955 39.450 38.487 0.014 0.000 1.422 200 N HN 0.352 nan 8.380 nan 0.000 0.491 201 A N 0.470 123.316 122.820 0.044 0.000 2.346 201 A HA 0.718 5.040 4.320 0.002 0.000 0.252 201 A C 0.344 177.885 177.584 -0.072 0.000 1.089 201 A CA 0.018 52.077 52.037 0.036 0.000 0.797 201 A CB 0.331 19.420 19.000 0.148 0.000 1.047 201 A HN 0.338 nan 8.150 nan 0.000 0.494 202 S N -0.982 114.642 115.700 -0.128 0.000 2.533 202 S HA 0.719 5.190 4.470 0.002 0.000 0.271 202 S C -0.637 173.871 174.600 -0.153 0.000 1.143 202 S CA -0.129 57.995 58.200 -0.126 0.000 0.891 202 S CB 1.271 64.423 63.200 -0.080 0.000 1.105 202 S HN 1.967 nan 8.310 nan 0.000 0.468 203 A N 1.314 124.060 122.820 -0.122 0.000 2.305 203 A HA 0.837 5.158 4.320 0.002 0.000 0.322 203 A C -0.169 177.394 177.584 -0.035 0.000 1.187 203 A CA -0.783 51.214 52.037 -0.066 0.000 0.825 203 A CB 1.094 20.095 19.000 0.001 0.000 1.164 203 A HN 1.915 nan 8.150 nan 0.000 0.498 204 V N 3.544 123.470 119.914 0.020 0.000 2.444 204 V HA 0.675 4.797 4.120 0.002 0.000 0.294 204 V C -1.186 174.982 176.094 0.123 0.000 1.022 204 V CA -0.629 61.691 62.300 0.034 0.000 0.850 204 V CB 0.993 32.820 31.823 0.006 0.000 0.992 204 V HN 0.636 nan 8.190 nan 0.000 0.426 205 I N 7.732 128.302 120.570 -0.001 0.000 2.304 205 I HA 0.454 4.626 4.170 0.002 0.000 0.291 205 I C -0.544 175.572 176.117 -0.000 0.000 1.018 205 I CA 0.198 61.483 61.300 -0.026 0.000 1.260 205 I CB 0.965 38.810 38.000 -0.257 0.000 1.390 205 I HN 0.619 nan 8.210 nan 0.000 0.475 206 W N 6.897 128.172 121.300 -0.042 0.000 2.496 206 W HA 0.514 5.175 4.660 0.002 0.000 0.327 206 W C -0.664 175.907 176.519 0.088 0.000 1.086 206 W CA -0.543 56.811 57.345 0.016 0.000 1.222 206 W CB 0.821 30.282 29.460 0.001 0.000 1.304 206 W HN 0.282 nan 8.180 nan 0.000 0.547 207 Y N 3.374 123.761 120.300 0.145 0.000 2.396 207 Y HA 0.240 4.791 4.550 0.002 0.000 0.332 207 Y C 0.364 176.316 175.900 0.087 0.000 1.034 207 Y CA -1.577 56.572 58.100 0.082 0.000 1.057 207 Y CB 1.238 39.722 38.460 0.039 0.000 1.220 207 Y HN 0.598 nan 8.280 nan 0.000 0.440 208 N N 4.049 122.507 118.700 -0.403 0.000 2.735 208 N HA -0.253 4.489 4.740 0.002 0.000 0.248 208 N C -0.257 175.237 175.510 -0.027 0.000 1.083 208 N CA 1.559 54.442 53.050 -0.277 0.000 0.703 208 N CB -0.658 37.666 38.487 -0.271 0.000 1.005 208 N HN 0.908 nan 8.380 nan 0.000 0.550 209 R N -2.760 117.790 120.500 0.084 0.000 3.770 209 R HA -0.246 4.096 4.340 0.002 0.000 0.305 209 R C -0.540 176.026 176.300 0.443 0.000 1.184 209 R CA 1.498 57.738 56.100 0.233 0.000 0.823 209 R CB -1.723 28.639 30.300 0.104 0.000 1.285 209 R HN 0.541 nan 8.270 nan 0.000 0.499 210 R N 0.434 121.144 120.500 0.351 0.000 2.744 210 R HA 0.398 4.740 4.340 0.002 0.000 0.279 210 R C -2.561 173.545 176.300 -0.324 0.000 0.977 210 R CA -2.090 54.045 56.100 0.058 0.000 0.906 210 R CB 2.222 32.526 30.300 0.006 0.000 1.197 210 R HN -0.148 nan 8.270 nan 0.000 0.463 211 P HA 0.055 nan 4.420 nan 0.000 0.282 211 P C -0.102 176.938 177.300 -0.433 0.000 1.262 211 P CA -0.053 62.415 63.100 -1.053 0.000 0.773 211 P CB 1.481 32.488 31.700 -1.155 0.000 0.879 212 V N 2.539 122.287 119.914 -0.277 0.000 2.996 212 V HA 0.140 4.261 4.120 0.002 0.000 0.235 212 V C 0.930 176.972 176.094 -0.087 0.000 1.205 212 V CA 1.277 63.506 62.300 -0.119 0.000 1.225 212 V CB 0.088 31.897 31.823 -0.023 0.000 0.995 212 V HN 0.522 nan 8.190 nan 0.000 0.484 213 T N 0.596 115.101 114.554 -0.082 0.000 2.906 213 T HA 0.716 5.067 4.350 0.002 0.000 0.295 213 T C -1.300 173.373 174.700 -0.045 0.000 1.061 213 T CA -0.432 61.654 62.100 -0.024 0.000 1.000 213 T CB 2.628 71.540 68.868 0.074 0.000 1.103 213 T HN 0.214 nan 8.240 nan 0.000 0.486 214 E N 0.969 121.153 120.200 -0.027 0.000 2.293 214 E HA 0.681 5.032 4.350 0.002 0.000 0.270 214 E C -1.083 175.497 176.600 -0.035 0.000 0.879 214 E CA -0.525 55.851 56.400 -0.041 0.000 0.756 214 E CB 2.085 31.756 29.700 -0.049 0.000 1.208 214 E HN 0.462 nan 8.360 nan 0.000 0.428 215 I N 1.794 122.321 120.570 -0.071 0.000 2.478 215 I HA 0.304 4.475 4.170 0.002 0.000 0.287 215 I C -0.348 175.728 176.117 -0.069 0.000 1.042 215 I CA -0.699 60.546 61.300 -0.092 0.000 1.067 215 I CB 1.618 39.461 38.000 -0.261 0.000 1.233 215 I HN 0.407 nan 8.210 nan 0.000 0.431 216 N N 3.259 121.951 118.700 -0.014 0.000 2.513 216 N HA 0.128 4.870 4.740 0.002 0.000 0.274 216 N C -0.022 175.481 175.510 -0.012 0.000 1.189 216 N CA -0.178 52.861 53.050 -0.018 0.000 0.975 216 N CB 1.307 39.798 38.487 0.007 0.000 1.157 216 N HN 0.572 nan 8.380 nan 0.000 0.465 217 T N 1.943 116.433 114.554 -0.106 0.000 2.923 217 T HA -0.075 4.276 4.350 0.002 0.000 0.304 217 T C 0.893 175.538 174.700 -0.092 0.000 1.044 217 T CA 0.400 62.351 62.100 -0.247 0.000 1.141 217 T CB -0.005 68.752 68.868 -0.185 0.000 1.023 217 T HN 0.675 nan 8.240 nan 0.000 0.533 218 W N 3.381 124.632 121.300 -0.083 0.000 3.058 218 W HA 0.632 5.293 4.660 0.002 0.000 0.306 218 W C 1.211 177.708 176.519 -0.037 0.000 1.188 218 W CA 0.019 57.319 57.345 -0.075 0.000 1.651 218 W CB -0.077 29.305 29.460 -0.131 0.000 1.051 218 W HN 0.680 nan 8.180 nan 0.000 0.592 219 A N 0.870 123.594 122.820 -0.161 0.000 2.508 219 A HA 0.354 4.675 4.320 0.002 0.000 0.250 219 A C 1.228 178.764 177.584 -0.080 0.000 1.208 219 A CA -0.354 51.650 52.037 -0.055 0.000 0.960 219 A CB -0.135 18.834 19.000 -0.053 0.000 1.099 219 A HN 0.148 nan 8.150 nan 0.000 0.542 220 R N -0.092 120.337 120.500 -0.118 0.000 3.422 220 R HA -0.184 4.158 4.340 0.002 0.000 0.267 220 R C -0.417 175.842 176.300 -0.068 0.000 1.074 220 R CA 1.242 57.297 56.100 -0.075 0.000 0.718 220 R CB -2.677 27.604 30.300 -0.033 0.000 1.157 220 R HN 0.746 nan 8.270 nan 0.000 0.440 221 N N 0.441 119.084 118.700 -0.095 0.000 2.751 221 N HA 0.185 4.927 4.740 0.002 0.000 0.238 221 N C -0.295 175.177 175.510 -0.062 0.000 1.351 221 N CA -0.455 52.554 53.050 -0.068 0.000 0.751 221 N CB 0.536 38.989 38.487 -0.057 0.000 1.342 221 N HN 0.273 nan 8.380 nan 0.000 0.540 222 I N 1.508 122.064 120.570 -0.024 0.000 7.174 222 I HA -0.302 3.870 4.170 0.002 0.000 0.126 222 I C -0.118 176.056 176.117 0.095 0.000 1.730 222 I CA 0.180 61.510 61.300 0.051 0.000 2.263 222 I CB -0.927 37.046 38.000 -0.045 0.000 3.407 222 I HN 0.502 nan 8.210 nan 0.000 0.233 223 L N 6.670 127.921 121.223 0.046 0.000 2.540 223 L HA 0.253 4.594 4.340 0.002 0.000 0.276 223 L C 0.815 177.764 176.870 0.132 0.000 1.212 223 L CA 0.843 55.614 54.840 -0.116 0.000 0.893 223 L CB 0.222 42.110 42.059 -0.285 0.000 1.138 223 L HN 0.547 nan 8.230 nan 0.000 0.491 224 R N 2.456 123.035 120.500 0.133 0.000 2.734 224 R HA 0.710 5.051 4.340 0.002 0.000 0.271 224 R C -0.904 175.475 176.300 0.132 0.000 1.021 224 R CA -0.692 55.528 56.100 0.200 0.000 0.893 224 R CB 1.400 31.838 30.300 0.231 0.000 1.244 224 R HN 0.577 nan 8.270 nan 0.000 0.464 225 T N -1.331 113.240 114.554 0.029 0.000 2.573 225 T HA 0.162 4.514 4.350 0.002 0.000 0.259 225 T C 0.610 175.240 174.700 -0.117 0.000 0.886 225 T CA -0.336 61.665 62.100 -0.164 0.000 1.110 225 T CB 1.341 69.891 68.868 -0.530 0.000 1.421 225 T HN 0.651 nan 8.240 nan 0.000 0.523 226 Q N 0.133 119.811 119.800 -0.203 0.000 2.061 226 Q HA -0.075 4.266 4.340 0.002 0.000 0.204 226 Q C -0.017 175.911 176.000 -0.119 0.000 0.984 226 Q CA 1.632 57.337 55.803 -0.163 0.000 0.846 226 Q CB -0.004 28.603 28.738 -0.218 0.000 0.902 226 Q HN 0.630 nan 8.270 nan 0.000 0.421 227 E N -0.702 119.407 120.200 -0.152 0.000 3.413 227 E HA -0.149 4.202 4.350 0.002 0.000 0.300 227 E C -0.475 175.916 176.600 -0.349 0.000 0.891 227 E CA 1.166 57.520 56.400 -0.076 0.000 1.050 227 E CB -2.086 27.731 29.700 0.195 0.000 1.534 227 E HN 0.473 nan 8.360 nan 0.000 0.436 228 S N -1.309 113.971 115.700 -0.700 0.000 2.656 228 S HA 0.495 4.966 4.470 0.002 0.000 0.273 228 S C -0.289 173.812 174.600 -0.833 0.000 1.168 228 S CA -0.573 57.093 58.200 -0.890 0.000 0.817 228 S CB 2.191 65.340 63.200 -0.085 0.000 1.146 228 S HN 0.221 nan 8.310 nan 0.000 0.475 229 E N 0.076 120.006 120.200 -0.451 0.000 2.415 229 E HA 0.373 4.725 4.350 0.002 0.000 0.262 229 E C 0.467 177.000 176.600 -0.111 0.000 1.038 229 E CA -0.765 55.516 56.400 -0.197 0.000 0.921 229 E CB 0.006 29.717 29.700 0.017 0.000 0.950 229 E HN 0.816 nan 8.360 nan 0.000 0.438 230 c N 1.694 120.249 118.600 -0.075 0.000 2.411 230 c HA 0.771 5.342 4.570 0.002 0.000 0.358 230 c C 0.157 174.269 174.090 0.037 0.000 1.349 230 c CA -0.941 55.369 56.329 -0.032 0.000 2.326 230 c CB 0.090 42.589 42.510 -0.019 0.000 2.166 230 c HN 0.606 nan 8.230 nan 0.000 0.609 231 V N -0.427 119.516 119.914 0.048 0.000 2.789 231 V HA 0.562 4.684 4.120 0.002 0.000 0.311 231 V C -0.282 175.876 176.094 0.106 0.000 1.073 231 V CA -0.235 62.111 62.300 0.076 0.000 0.921 231 V CB 1.313 33.157 31.823 0.035 0.000 1.009 231 V HN 1.194 nan 8.190 nan 0.000 0.426 232 c N 2.761 121.448 118.600 0.144 0.000 2.529 232 c HA 0.734 5.305 4.570 0.002 0.000 0.329 232 c C -0.370 173.836 174.090 0.193 0.000 1.194 232 c CA -0.548 55.879 56.329 0.163 0.000 1.779 232 c CB 1.180 43.805 42.510 0.192 0.000 2.322 232 c HN 1.021 nan 8.230 nan 0.000 0.500 233 H N 2.219 121.322 119.070 0.055 0.000 3.096 233 H HA 0.196 4.754 4.556 0.003 0.000 0.335 233 H C -0.086 175.249 175.328 0.012 0.000 0.990 233 H CA 0.023 56.103 56.048 0.053 0.000 1.393 233 H CB 0.838 30.633 29.762 0.055 0.000 1.742 233 H HN 0.878 nan 8.280 nan 0.000 0.501 234 N N 3.366 121.855 118.700 -0.351 0.000 2.727 234 N HA -0.221 4.520 4.740 0.002 0.000 0.249 234 N C 1.049 176.270 175.510 -0.481 0.000 1.048 234 N CA 2.243 55.137 53.050 -0.259 0.000 0.714 234 N CB -1.240 37.087 38.487 -0.266 0.000 0.959 234 N HN 1.155 nan 8.380 nan 0.000 0.544 235 G N -3.068 105.276 108.800 -0.760 0.000 2.241 235 G HA2 -0.285 3.677 3.960 0.002 0.000 0.244 235 G HA3 -0.285 3.677 3.960 0.002 0.000 0.244 235 G C 0.015 174.640 174.900 -0.457 0.000 0.998 235 G CA 0.218 44.521 45.100 -1.329 0.000 0.621 235 G HN 0.829 nan 8.290 nan 0.000 0.519 236 V N 1.482 121.284 119.914 -0.186 0.000 2.385 236 V HA 0.467 4.589 4.120 0.002 0.000 0.269 236 V C 0.505 176.663 176.094 0.105 0.000 1.043 236 V CA -0.229 62.080 62.300 0.015 0.000 0.906 236 V CB 1.207 33.084 31.823 0.090 0.000 0.995 236 V HN 0.475 nan 8.190 nan 0.000 0.467 237 c N 7.665 126.355 118.600 0.151 0.000 2.301 237 c HA 0.465 5.037 4.570 0.002 0.000 0.313 237 c C -2.355 171.855 174.090 0.200 0.000 1.121 237 c CA -1.542 54.890 56.329 0.173 0.000 1.507 237 c CB 0.358 42.974 42.510 0.178 0.000 1.975 237 c HN 0.611 nan 8.230 nan 0.000 0.425 238 P HA 0.475 nan 4.420 nan 0.000 0.278 238 P C -0.721 176.569 177.300 -0.016 0.000 1.238 238 P CA -0.063 62.980 63.100 -0.095 0.000 0.794 238 P CB 0.919 32.473 31.700 -0.243 0.000 0.955 239 V N 2.986 122.906 119.914 0.010 0.000 2.760 239 V HA 0.290 4.412 4.120 0.002 0.000 0.309 239 V C -0.289 175.783 176.094 -0.037 0.000 1.077 239 V CA -0.760 61.539 62.300 -0.002 0.000 0.910 239 V CB 2.513 34.409 31.823 0.121 0.000 1.008 239 V HN 0.181 nan 8.190 nan 0.000 0.424 240 V N 4.803 124.624 119.914 -0.156 0.000 2.394 240 V HA 0.569 4.690 4.120 0.002 0.000 0.282 240 V C -0.632 175.390 176.094 -0.120 0.000 1.031 240 V CA -0.254 62.009 62.300 -0.063 0.000 0.881 240 V CB 1.130 32.904 31.823 -0.081 0.000 0.982 240 V HN 0.651 nan 8.190 nan 0.000 0.451 241 F N 1.690 121.729 119.950 0.149 0.000 2.579 241 F HA 0.753 5.281 4.527 0.002 0.000 0.324 241 F C 0.494 176.424 175.800 0.216 0.000 1.058 241 F CA -0.503 57.618 58.000 0.202 0.000 0.944 241 F CB 2.510 41.754 39.000 0.406 0.000 1.245 241 F HN 0.327 nan 8.300 nan 0.000 0.477 242 T N 0.829 115.584 114.554 0.334 0.000 2.916 242 T HA 0.387 4.739 4.350 0.002 0.000 0.298 242 T C -1.972 172.758 174.700 0.051 0.000 1.031 242 T CA -0.709 61.510 62.100 0.199 0.000 0.993 242 T CB 1.965 70.864 68.868 0.052 0.000 1.045 242 T HN 0.448 nan 8.240 nan 0.000 0.454 243 D N 0.563 120.947 120.400 -0.027 0.000 2.964 243 D HA 0.654 5.296 4.640 0.002 0.000 0.234 243 D C 0.083 176.322 176.300 -0.102 0.000 1.223 243 D CA 0.495 54.324 54.000 -0.285 0.000 0.889 243 D CB 1.801 41.985 40.800 -1.026 0.000 1.609 243 D HN 0.981 nan 8.370 nan 0.000 0.523 244 G N 1.328 110.080 108.800 -0.079 0.000 2.331 244 G HA2 0.122 4.084 3.960 0.002 0.000 0.479 244 G HA3 0.122 4.084 3.960 0.002 0.000 0.479 244 G C -0.516 174.389 174.900 0.008 0.000 1.262 244 G CA -0.204 44.881 45.100 -0.024 0.000 1.029 244 G HN 0.585 nan 8.290 nan 0.000 0.487 245 S N -0.501 115.202 115.700 0.005 0.000 2.559 245 S HA 0.447 4.918 4.470 0.002 0.000 0.282 245 S C 1.528 176.203 174.600 0.125 0.000 1.336 245 S CA 1.099 59.301 58.200 0.003 0.000 1.037 245 S CB 0.764 63.909 63.200 -0.092 0.000 0.853 245 S HN 2.168 nan 8.310 nan 0.000 0.523 246 A N 2.355 125.208 122.820 0.055 0.000 2.390 246 A HA 0.289 4.611 4.320 0.002 0.000 0.232 246 A C 1.203 178.703 177.584 -0.140 0.000 1.233 246 A CA 0.553 52.636 52.037 0.077 0.000 0.907 246 A CB 0.029 19.071 19.000 0.070 0.000 0.967 246 A HN 0.991 nan 8.150 nan 0.000 0.512 247 T N -3.978 110.460 114.554 -0.194 0.000 3.442 247 T HA 0.556 4.908 4.350 0.002 0.000 0.295 247 T C 0.292 174.598 174.700 -0.656 0.000 1.007 247 T CA 0.343 62.290 62.100 -0.254 0.000 0.962 247 T CB 0.155 68.964 68.868 -0.099 0.000 1.187 247 T HN 1.019 nan 8.240 nan 0.000 0.490 248 G N 1.577 109.789 108.800 -0.980 0.000 2.488 248 G HA2 0.625 4.586 3.960 0.002 0.000 0.301 248 G HA3 0.625 4.586 3.960 0.002 0.000 0.301 248 G C -3.353 170.925 174.900 -1.035 0.000 1.339 248 G CA -1.090 43.078 45.100 -1.554 0.000 0.803 248 G HN 0.037 nan 8.290 nan 0.000 0.482 249 P HA 0.458 nan 4.420 nan 0.000 0.269 249 P C -0.248 177.041 177.300 -0.018 0.000 1.209 249 P CA 0.377 63.386 63.100 -0.152 0.000 0.776 249 P CB 1.672 33.349 31.700 -0.039 0.000 0.876 250 A N 2.169 125.038 122.820 0.082 0.000 2.524 250 A HA 0.525 4.847 4.320 0.002 0.000 0.286 250 A C -0.909 176.734 177.584 0.097 0.000 1.203 250 A CA -0.680 51.392 52.037 0.058 0.000 0.736 250 A CB 1.130 20.139 19.000 0.015 0.000 1.322 250 A HN 0.501 nan 8.150 nan 0.000 0.424 251 E N 0.969 121.265 120.200 0.161 0.000 2.070 251 E HA 0.405 4.756 4.350 0.002 0.000 0.261 251 E C -1.050 175.772 176.600 0.370 0.000 0.926 251 E CA -0.223 56.342 56.400 0.276 0.000 0.760 251 E CB 1.311 31.261 29.700 0.416 0.000 1.133 251 E HN 0.492 nan 8.360 nan 0.000 0.420 252 T N 3.129 117.817 114.554 0.223 0.000 2.837 252 T HA 0.435 4.787 4.350 0.002 0.000 0.285 252 T C 0.018 174.823 174.700 0.174 0.000 0.984 252 T CA -0.499 61.730 62.100 0.215 0.000 1.049 252 T CB 0.861 69.788 68.868 0.099 0.000 0.947 252 T HN 0.256 nan 8.240 nan 0.000 0.472 253 R N 1.860 122.484 120.500 0.206 0.000 2.744 253 R HA 0.562 4.904 4.340 0.002 0.000 0.279 253 R C -1.044 175.335 176.300 0.132 0.000 0.977 253 R CA -0.969 55.162 56.100 0.051 0.000 0.906 253 R CB 1.748 31.840 30.300 -0.348 0.000 1.197 253 R HN 0.429 nan 8.270 nan 0.000 0.463 254 I N 2.934 123.489 120.570 -0.026 0.000 2.355 254 I HA 0.291 4.462 4.170 0.002 0.000 0.288 254 I C -0.726 175.257 176.117 -0.223 0.000 0.999 254 I CA -0.705 60.505 61.300 -0.149 0.000 1.163 254 I CB 0.715 38.470 38.000 -0.408 0.000 1.316 254 I HN 0.495 nan 8.210 nan 0.000 0.454 255 Y N 5.451 125.629 120.300 -0.202 0.000 2.342 255 Y HA 0.402 4.954 4.550 0.002 0.000 0.334 255 Y C -0.465 175.079 175.900 -0.593 0.000 1.067 255 Y CA -0.274 57.626 58.100 -0.334 0.000 1.128 255 Y CB 1.499 39.686 38.460 -0.454 0.000 1.200 255 Y HN 0.322 nan 8.280 nan 0.000 0.464 256 Y N 3.862 124.034 120.300 -0.213 0.000 2.402 256 Y HA 0.413 4.964 4.550 0.002 0.000 0.332 256 Y C -0.956 174.848 175.900 -0.161 0.000 0.960 256 Y CA -0.967 57.068 58.100 -0.109 0.000 1.228 256 Y CB 0.301 38.718 38.460 -0.072 0.000 1.120 256 Y HN 0.386 nan 8.280 nan 0.000 0.491 257 F N 2.117 122.176 119.950 0.183 0.000 2.432 257 F HA 0.621 5.149 4.527 0.002 0.000 0.329 257 F C 0.022 175.829 175.800 0.012 0.000 1.076 257 F CA -1.168 56.894 58.000 0.103 0.000 1.018 257 F CB 1.744 40.792 39.000 0.079 0.000 1.201 257 F HN 0.172 nan 8.300 nan 0.000 0.489 258 K N 1.267 121.757 120.400 0.149 0.000 2.615 258 K HA 0.287 4.609 4.320 0.002 0.000 0.249 258 K C -0.910 175.583 176.600 -0.179 0.000 0.977 258 K CA -0.377 55.880 56.287 -0.050 0.000 0.833 258 K CB 0.834 33.299 32.500 -0.058 0.000 1.208 258 K HN 0.731 nan 8.250 nan 0.000 0.443 259 E N 2.739 122.644 120.200 -0.491 0.000 2.389 259 E HA -0.257 4.094 4.350 0.002 0.000 0.243 259 E C 0.512 176.615 176.600 -0.829 0.000 1.154 259 E CA 0.773 56.495 56.400 -1.131 0.000 0.723 259 E CB -1.456 27.999 29.700 -0.408 0.000 1.261 259 E HN 1.155 nan 8.360 nan 0.000 0.390 260 G N -0.257 108.214 108.800 -0.549 0.000 2.189 260 G HA2 -0.396 3.565 3.960 0.002 0.000 0.267 260 G HA3 -0.396 3.565 3.960 0.002 0.000 0.267 260 G C 0.236 175.158 174.900 0.038 0.000 0.975 260 G CA 1.112 46.108 45.100 -0.174 0.000 0.644 260 G HN 0.300 nan 8.290 nan 0.000 0.537 261 K N -0.252 120.200 120.400 0.087 0.000 2.118 261 K HA 0.651 4.973 4.320 0.002 0.000 0.254 261 K C 0.289 177.065 176.600 0.293 0.000 0.961 261 K CA -0.982 55.407 56.287 0.169 0.000 0.876 261 K CB 1.657 34.199 32.500 0.069 0.000 1.077 261 K HN 0.169 nan 8.250 nan 0.000 0.440 262 I N 3.712 124.428 120.570 0.243 0.000 2.396 262 I HA -0.027 4.144 4.170 0.002 0.000 0.289 262 I C 1.183 177.344 176.117 0.073 0.000 1.056 262 I CA 0.010 61.387 61.300 0.128 0.000 1.365 262 I CB 0.419 38.517 38.000 0.163 0.000 1.407 262 I HN 0.488 nan 8.210 nan 0.000 0.509 263 L N 5.650 126.898 121.223 0.042 0.000 2.202 263 L HA 0.204 4.545 4.340 0.002 0.000 0.205 263 L C 0.851 177.707 176.870 -0.024 0.000 1.083 263 L CA 0.713 55.562 54.840 0.015 0.000 0.790 263 L CB -0.104 41.964 42.059 0.016 0.000 0.942 263 L HN 0.593 nan 8.230 nan 0.000 0.452 264 K N -0.338 120.057 120.400 -0.007 0.000 2.685 264 K HA 0.211 4.532 4.320 0.002 0.000 0.290 264 K C -2.293 174.314 176.600 0.012 0.000 1.018 264 K CA -0.773 55.470 56.287 -0.074 0.000 0.860 264 K CB 1.738 34.139 32.500 -0.165 0.000 1.498 264 K HN 0.092 nan 8.250 nan 0.000 0.390 265 W N 2.023 123.148 121.300 -0.292 0.000 3.127 265 W HA 0.591 5.252 4.660 0.002 0.000 0.330 265 W C -1.494 174.836 176.519 -0.314 0.000 1.187 265 W CA -0.621 56.406 57.345 -0.529 0.000 1.198 265 W CB 1.097 29.703 29.460 -1.423 0.000 1.408 265 W HN 0.579 nan 8.180 nan 0.000 0.529 266 E N 3.129 123.381 120.200 0.086 0.000 2.277 266 E HA 0.457 4.808 4.350 0.002 0.000 0.266 266 E C -2.431 174.318 176.600 0.248 0.000 0.901 266 E CA -2.062 54.352 56.400 0.023 0.000 0.782 266 E CB 3.157 32.953 29.700 0.160 0.000 1.228 266 E HN 0.048 nan 8.360 nan 0.000 0.424 267 P HA 0.064 nan 4.420 nan 0.000 0.277 267 P C -0.467 176.962 177.300 0.215 0.000 1.240 267 P CA -0.630 62.604 63.100 0.222 0.000 0.798 267 P CB 0.731 32.544 31.700 0.187 0.000 0.979 268 L N 1.959 123.292 121.223 0.183 0.000 2.543 268 L HA 0.327 4.668 4.340 0.002 0.000 0.285 268 L C -0.153 176.878 176.870 0.268 0.000 1.236 268 L CA 0.741 55.738 54.840 0.261 0.000 0.871 268 L CB -0.600 41.554 42.059 0.158 0.000 1.121 268 L HN 0.607 nan 8.230 nan 0.000 0.501 269 A N 2.939 125.947 122.820 0.313 0.000 2.483 269 A HA 0.976 5.297 4.320 0.002 0.000 0.286 269 A C 0.161 177.757 177.584 0.020 0.000 1.207 269 A CA -0.091 51.984 52.037 0.062 0.000 0.764 269 A CB 0.793 19.738 19.000 -0.091 0.000 1.341 269 A HN 1.935 nan 8.150 nan 0.000 0.428 270 G N -1.245 107.549 108.800 -0.011 0.000 2.582 270 G HA2 0.186 4.147 3.960 0.002 0.000 0.222 270 G HA3 0.186 4.147 3.960 0.002 0.000 0.222 270 G C 0.525 175.451 174.900 0.044 0.000 1.311 270 G CA 0.701 45.800 45.100 -0.002 0.000 0.915 270 G HN 2.096 nan 8.290 nan 0.000 0.528 271 T N -1.258 113.331 114.554 0.058 0.000 3.086 271 T HA 0.626 4.977 4.350 0.002 0.000 0.250 271 T C 1.267 176.073 174.700 0.176 0.000 1.074 271 T CA 1.542 63.712 62.100 0.118 0.000 0.988 271 T CB 0.240 69.192 68.868 0.140 0.000 0.988 271 T HN 2.156 nan 8.240 nan 0.000 0.530 272 A N 1.941 124.782 122.820 0.035 0.000 2.524 272 A HA 0.411 4.732 4.320 0.002 0.000 0.250 272 A C 1.270 178.939 177.584 0.141 0.000 1.078 272 A CA -0.478 51.496 52.037 -0.104 0.000 0.761 272 A CB 0.373 19.241 19.000 -0.221 0.000 1.012 272 A HN 0.135 nan 8.150 nan 0.000 0.500 273 K N 0.574 121.157 120.400 0.306 0.000 2.356 273 K HA 0.083 4.404 4.320 0.002 0.000 0.195 273 K C 0.047 176.938 176.600 0.484 0.000 1.037 273 K CA 0.921 57.419 56.287 0.353 0.000 1.014 273 K CB -0.077 32.576 32.500 0.256 0.000 0.815 273 K HN 0.895 nan 8.250 nan 0.000 0.507 274 H N -0.953 118.288 119.070 0.286 0.000 3.086 274 H HA 0.383 4.941 4.556 0.003 0.000 0.353 274 H C -1.587 173.836 175.328 0.158 0.000 1.134 274 H CA -0.537 55.678 56.048 0.278 0.000 1.248 274 H CB 1.097 31.104 29.762 0.408 0.000 1.878 274 H HN -0.218 nan 8.280 nan 0.000 0.527 275 I N 3.772 124.250 120.570 -0.153 0.000 2.498 275 I HA 0.386 4.557 4.170 0.002 0.000 0.290 275 I C -0.558 175.511 176.117 -0.080 0.000 1.032 275 I CA -0.427 60.840 61.300 -0.055 0.000 1.073 275 I CB 1.775 39.750 38.000 -0.041 0.000 1.251 275 I HN 0.724 nan 8.210 nan 0.000 0.426 276 E N 3.966 124.185 120.200 0.032 0.000 2.372 276 E HA 0.278 4.629 4.350 0.002 0.000 0.279 276 E C -1.046 175.565 176.600 0.017 0.000 0.946 276 E CA -0.728 55.702 56.400 0.048 0.000 0.769 276 E CB 2.197 31.980 29.700 0.139 0.000 1.230 276 E HN 0.492 nan 8.360 nan 0.000 0.442 277 E N 0.252 120.453 120.200 0.002 0.000 2.197 277 E HA -0.232 4.120 4.350 0.002 0.000 0.184 277 E C -0.807 175.760 176.600 -0.055 0.000 1.439 277 E CA 0.094 56.473 56.400 -0.035 0.000 0.688 277 E CB -1.524 28.134 29.700 -0.071 0.000 1.090 277 E HN 0.334 nan 8.360 nan 0.000 0.341 278 c N 1.463 120.028 118.600 -0.059 0.000 2.648 278 c HA 0.151 4.723 4.570 0.002 0.000 0.419 278 c C 1.166 175.226 174.090 -0.050 0.000 1.352 278 c CA -0.200 56.096 56.329 -0.055 0.000 1.816 278 c CB 0.361 42.829 42.510 -0.070 0.000 2.598 278 c HN 0.401 nan 8.230 nan 0.000 0.598 279 S N 2.239 117.932 115.700 -0.011 0.000 2.422 279 S HA 0.472 4.944 4.470 0.002 0.000 0.308 279 S C -0.234 174.381 174.600 0.025 0.000 1.097 279 S CA -0.468 57.748 58.200 0.026 0.000 1.099 279 S CB 0.359 63.619 63.200 0.100 0.000 0.976 279 S HN 0.858 nan 8.310 nan 0.000 0.471 280 c N 3.258 121.865 118.600 0.012 0.000 2.562 280 c HA 0.933 5.504 4.570 0.002 0.000 0.332 280 c C -0.658 173.477 174.090 0.073 0.000 1.201 280 c CA -1.021 55.295 56.329 -0.021 0.000 1.803 280 c CB 0.343 42.810 42.510 -0.071 0.000 2.328 280 c HN 0.950 nan 8.230 nan 0.000 0.500 281 Y N -1.121 119.160 120.300 -0.032 0.000 2.656 281 Y HA 0.790 5.342 4.550 0.002 0.000 0.334 281 Y C -0.434 175.481 175.900 0.026 0.000 1.179 281 Y CA -0.822 57.283 58.100 0.008 0.000 1.050 281 Y CB 0.962 39.449 38.460 0.046 0.000 1.308 281 Y HN 0.921 nan 8.280 nan 0.000 0.456 282 G N 0.847 109.717 108.800 0.118 0.000 2.563 282 G HA2 0.684 4.645 3.960 0.002 0.000 0.302 282 G HA3 0.684 4.645 3.960 0.002 0.000 0.302 282 G C -1.927 173.123 174.900 0.250 0.000 1.301 282 G CA -1.070 44.060 45.100 0.050 0.000 0.965 282 G HN 0.978 nan 8.290 nan 0.000 0.480 283 E N -0.497 119.842 120.200 0.232 0.000 2.378 283 E HA 0.499 4.851 4.350 0.002 0.000 0.283 283 E C -0.181 176.516 176.600 0.162 0.000 0.979 283 E CA -1.145 55.452 56.400 0.329 0.000 0.795 283 E CB 0.916 30.842 29.700 0.377 0.000 1.221 283 E HN 0.546 nan 8.360 nan 0.000 0.428 284 R N 1.979 122.555 120.500 0.127 0.000 3.158 284 R HA -0.136 4.205 4.340 0.002 0.000 0.244 284 R C 0.214 176.511 176.300 -0.006 0.000 0.900 284 R CA 0.722 56.852 56.100 0.051 0.000 0.618 284 R CB -2.218 28.104 30.300 0.036 0.000 1.061 284 R HN 1.525 nan 8.270 nan 0.000 0.471 285 A N -0.595 122.184 122.820 -0.069 0.000 2.816 285 A HA -0.284 4.037 4.320 0.002 0.000 0.270 285 A C 0.297 177.742 177.584 -0.232 0.000 1.413 285 A CA 1.952 53.794 52.037 -0.325 0.000 0.866 285 A CB -0.895 17.916 19.000 -0.316 0.000 1.032 285 A HN 0.709 nan 8.150 nan 0.000 0.642 286 E N -0.865 119.268 120.200 -0.111 0.000 2.272 286 E HA 0.711 5.063 4.350 0.002 0.000 0.269 286 E C -0.858 175.684 176.600 -0.096 0.000 0.877 286 E CA -0.854 55.497 56.400 -0.082 0.000 0.755 286 E CB 1.170 30.843 29.700 -0.044 0.000 1.192 286 E HN 0.459 nan 8.360 nan 0.000 0.422 287 I N 3.108 123.613 120.570 -0.108 0.000 2.378 287 I HA 0.262 4.433 4.170 0.002 0.000 0.291 287 I C -0.468 175.506 176.117 -0.238 0.000 0.992 287 I CA -0.423 60.776 61.300 -0.169 0.000 1.154 287 I CB 2.053 40.000 38.000 -0.088 0.000 1.315 287 I HN 0.424 nan 8.210 nan 0.000 0.448 288 T N 4.963 119.227 114.554 -0.483 0.000 2.794 288 T HA 0.400 4.752 4.350 0.002 0.000 0.280 288 T C -0.698 173.779 174.700 -0.371 0.000 0.987 288 T CA -0.343 61.482 62.100 -0.458 0.000 0.993 288 T CB 0.865 69.352 68.868 -0.636 0.000 0.939 288 T HN 0.500 nan 8.240 nan 0.000 0.449 289 c N 3.139 121.634 118.600 -0.175 0.000 2.369 289 c HA 0.627 5.198 4.570 0.002 0.000 0.322 289 c C 0.553 174.611 174.090 -0.054 0.000 1.258 289 c CA -0.817 55.452 56.329 -0.101 0.000 1.487 289 c CB 0.857 43.314 42.510 -0.088 0.000 2.165 289 c HN 0.873 nan 8.230 nan 0.000 0.483 290 T N 2.856 117.401 114.554 -0.015 0.000 2.756 290 T HA 0.472 4.824 4.350 0.002 0.000 0.290 290 T C 0.227 174.919 174.700 -0.013 0.000 0.985 290 T CA -0.214 61.880 62.100 -0.009 0.000 0.955 290 T CB 0.341 69.214 68.868 0.008 0.000 0.930 290 T HN 0.825 nan 8.240 nan 0.000 0.451 291 c N 2.246 120.829 118.600 -0.029 0.000 2.942 291 c HA 0.790 5.361 4.570 0.002 0.000 0.353 291 c C 0.113 174.201 174.090 -0.003 0.000 2.933 291 c CA -0.981 55.335 56.329 -0.023 0.000 1.840 291 c CB 0.750 43.242 42.510 -0.030 0.000 2.833 291 c HN 0.822 nan 8.230 nan 0.000 0.440 292 K N 1.067 121.482 120.400 0.025 0.000 2.482 292 K HA 0.300 4.621 4.320 0.002 0.000 0.251 292 K C -2.089 174.610 176.600 0.165 0.000 0.936 292 K CA -0.062 56.268 56.287 0.071 0.000 0.791 292 K CB 1.540 34.063 32.500 0.038 0.000 1.213 292 K HN 0.755 nan 8.250 nan 0.000 0.428 293 D N 3.517 124.041 120.400 0.207 0.000 2.467 293 D HA 0.095 4.736 4.640 0.002 0.000 0.220 293 D C 0.325 176.762 176.300 0.228 0.000 1.103 293 D CA -0.102 54.085 54.000 0.312 0.000 0.886 293 D CB 0.930 41.942 40.800 0.353 0.000 1.025 293 D HN 0.742 nan 8.370 nan 0.000 0.514 294 N N 3.209 122.046 118.700 0.230 0.000 2.270 294 N HA -0.120 4.622 4.740 0.002 0.000 0.181 294 N C 1.323 176.845 175.510 0.020 0.000 1.016 294 N CA 0.744 53.840 53.050 0.077 0.000 0.870 294 N CB 0.015 38.549 38.487 0.078 0.000 0.979 294 N HN 0.477 nan 8.380 nan 0.000 0.431 295 W N 1.057 122.136 121.300 -0.368 0.000 2.352 295 W HA -0.072 4.589 4.660 0.002 0.000 0.322 295 W C 1.457 177.923 176.519 -0.089 0.000 1.208 295 W CA 1.802 58.986 57.345 -0.268 0.000 1.286 295 W CB -0.495 28.771 29.460 -0.322 0.000 1.167 295 W HN 0.196 nan 8.180 nan 0.000 0.469 296 Q N -1.845 117.878 119.800 -0.129 0.000 2.384 296 Q HA 0.235 4.576 4.340 0.002 0.000 0.264 296 Q C 0.927 176.847 176.000 -0.133 0.000 0.825 296 Q CA 0.425 56.063 55.803 -0.274 0.000 0.984 296 Q CB 0.584 28.941 28.738 -0.634 0.000 1.183 296 Q HN 0.103 nan 8.270 nan 0.000 0.537 297 G N 0.112 108.893 108.800 -0.031 0.000 2.390 297 G HA2 0.281 4.243 3.960 0.002 0.000 0.270 297 G HA3 0.281 4.243 3.960 0.002 0.000 0.270 297 G C 0.097 175.048 174.900 0.085 0.000 1.211 297 G CA -0.246 44.868 45.100 0.023 0.000 0.842 297 G HN 0.012 nan 8.290 nan 0.000 0.519 298 S N 0.876 116.627 115.700 0.085 0.000 2.511 298 S HA 0.036 4.507 4.470 0.002 0.000 0.214 298 S C 1.032 175.676 174.600 0.073 0.000 0.997 298 S CA -0.374 57.879 58.200 0.087 0.000 0.908 298 S CB -0.068 63.195 63.200 0.104 0.000 0.803 298 S HN 0.841 nan 8.310 nan 0.000 0.504 299 N N 1.737 120.498 118.700 0.101 0.000 2.495 299 N HA 0.219 4.961 4.740 0.002 0.000 0.280 299 N C -0.617 175.022 175.510 0.214 0.000 1.168 299 N CA -0.456 52.654 53.050 0.102 0.000 0.978 299 N CB 0.474 39.013 38.487 0.087 0.000 1.191 299 N HN 0.005 nan 8.380 nan 0.000 0.497 300 R N 0.314 120.911 120.500 0.162 0.000 2.297 300 R HA 0.371 4.712 4.340 0.002 0.000 0.308 300 R C -2.120 174.232 176.300 0.088 0.000 1.029 300 R CA -1.620 54.554 56.100 0.124 0.000 0.929 300 R CB 1.074 31.388 30.300 0.024 0.000 1.046 300 R HN 0.546 nan 8.270 nan 0.000 0.461 301 P HA 0.032 nan 4.420 nan 0.000 0.268 301 P C -0.660 176.522 177.300 -0.196 0.000 1.205 301 P CA -0.038 62.793 63.100 -0.449 0.000 0.771 301 P CB 1.001 32.402 31.700 -0.498 0.000 0.858 302 V N 4.715 124.520 119.914 -0.183 0.000 2.638 302 V HA 0.406 4.528 4.120 0.002 0.000 0.306 302 V C 0.299 176.355 176.094 -0.064 0.000 1.052 302 V CA -0.581 61.667 62.300 -0.086 0.000 0.885 302 V CB 1.975 33.773 31.823 -0.042 0.000 0.999 302 V HN 0.405 nan 8.190 nan 0.000 0.424 303 I N 4.677 125.222 120.570 -0.041 0.000 2.389 303 I HA 0.535 4.707 4.170 0.002 0.000 0.288 303 I C 0.030 176.143 176.117 -0.006 0.000 0.999 303 I CA -0.459 60.845 61.300 0.008 0.000 1.129 303 I CB 1.576 39.578 38.000 0.003 0.000 1.288 303 I HN 0.441 nan 8.210 nan 0.000 0.444 304 R N 6.771 127.285 120.500 0.024 0.000 2.295 304 R HA 0.669 5.010 4.340 0.002 0.000 0.324 304 R C -0.992 175.343 176.300 0.058 0.000 0.968 304 R CA -0.633 55.466 56.100 -0.001 0.000 0.837 304 R CB 1.777 32.070 30.300 -0.011 0.000 1.133 304 R HN 0.531 nan 8.270 nan 0.000 0.450 305 I N 1.588 122.181 120.570 0.038 0.000 2.441 305 I HA 0.168 4.339 4.170 0.002 0.000 0.295 305 I C -0.319 175.840 176.117 0.070 0.000 0.994 305 I CA -0.741 60.622 61.300 0.104 0.000 1.144 305 I CB 1.894 39.944 38.000 0.083 0.000 1.314 305 I HN 0.410 nan 8.210 nan 0.000 0.445 306 D N 8.407 128.865 120.400 0.096 0.000 2.412 306 D HA 0.234 4.875 4.640 0.002 0.000 0.224 306 D C -1.802 174.540 176.300 0.071 0.000 1.093 306 D CA -2.322 51.699 54.000 0.034 0.000 0.850 306 D CB 1.667 42.471 40.800 0.007 0.000 1.046 306 D HN 0.225 nan 8.370 nan 0.000 0.507 307 P HA -0.038 nan 4.420 nan 0.000 0.245 307 P C 1.101 178.457 177.300 0.092 0.000 1.212 307 P CA 0.115 63.300 63.100 0.143 0.000 0.774 307 P CB 0.822 32.616 31.700 0.156 0.000 0.999 308 V N 0.710 120.649 119.914 0.041 0.000 2.436 308 V HA 0.036 4.158 4.120 0.002 0.000 0.240 308 V C 2.706 178.776 176.094 -0.041 0.000 1.040 308 V CA 1.825 64.147 62.300 0.037 0.000 1.052 308 V CB -1.393 30.464 31.823 0.056 0.000 0.707 308 V HN 0.046 nan 8.190 nan 0.000 0.469 309 A N -0.838 121.947 122.820 -0.059 0.000 2.119 309 A HA 0.031 4.353 4.320 0.002 0.000 0.217 309 A C 1.349 178.814 177.584 -0.198 0.000 1.153 309 A CA 0.714 52.692 52.037 -0.099 0.000 0.692 309 A CB -0.566 18.393 19.000 -0.069 0.000 0.799 309 A HN 0.546 nan 8.150 nan 0.000 0.458 310 M N 0.378 119.824 119.600 -0.256 0.000 2.298 310 M HA -0.160 4.321 4.480 0.002 0.000 0.196 310 M C -0.002 176.001 176.300 -0.494 0.000 0.531 310 M CA 0.905 55.789 55.300 -0.694 0.000 0.459 310 M CB -2.495 29.498 32.600 -1.011 0.000 1.279 310 M HN 0.658 nan 8.290 nan 0.000 0.915 311 T N -2.667 111.840 114.554 -0.078 0.000 2.865 311 T HA 0.942 5.293 4.350 0.002 0.000 0.294 311 T C -0.561 174.281 174.700 0.237 0.000 1.119 311 T CA -0.735 61.409 62.100 0.072 0.000 1.007 311 T CB 2.945 71.797 68.868 -0.027 0.000 1.225 311 T HN 0.552 nan 8.240 nan 0.000 0.515 312 H N -1.115 117.991 119.070 0.060 0.000 2.948 312 H HA 0.767 5.324 4.556 0.002 0.000 0.315 312 H C -1.327 174.012 175.328 0.019 0.000 1.360 312 H CA -0.607 55.471 56.048 0.050 0.000 1.125 312 H CB 1.266 31.072 29.762 0.074 0.000 1.844 312 H HN 1.054 nan 8.280 nan 0.000 0.529 313 T N -1.253 113.239 114.554 -0.105 0.000 2.865 313 T HA 0.638 4.990 4.350 0.002 0.000 0.294 313 T C -0.585 174.114 174.700 -0.002 0.000 1.119 313 T CA -0.473 61.536 62.100 -0.152 0.000 1.007 313 T CB 1.640 70.463 68.868 -0.074 0.000 1.225 313 T HN 1.068 nan 8.240 nan 0.000 0.515 314 S N 0.255 115.947 115.700 -0.014 0.000 2.541 314 S HA 0.776 5.248 4.470 0.002 0.000 0.271 314 S C -0.994 173.592 174.600 -0.022 0.000 1.133 314 S CA -0.628 57.573 58.200 0.002 0.000 0.876 314 S CB 2.141 65.361 63.200 0.033 0.000 1.105 314 S HN 1.374 nan 8.310 nan 0.000 0.470 315 Q N 1.090 120.852 119.800 -0.062 0.000 2.833 315 Q HA 0.616 4.958 4.340 0.002 0.000 0.340 315 Q C -1.876 174.040 176.000 -0.141 0.000 0.800 315 Q CA -1.034 54.759 55.803 -0.018 0.000 0.821 315 Q CB 0.574 29.339 28.738 0.045 0.000 1.340 315 Q HN 0.673 nan 8.270 nan 0.000 0.515 316 Y N -0.190 120.125 120.300 0.026 0.000 2.587 316 Y HA 0.551 5.103 4.550 0.003 0.000 0.337 316 Y C -0.089 175.819 175.900 0.013 0.000 1.065 316 Y CA -1.107 57.007 58.100 0.023 0.000 1.126 316 Y CB 1.700 40.176 38.460 0.026 0.000 1.279 316 Y HN 0.460 nan 8.280 nan 0.000 0.489 317 I N 1.833 122.506 120.570 0.171 0.000 2.517 317 I HA -0.106 4.066 4.170 0.002 0.000 0.285 317 I C 0.528 176.694 176.117 0.081 0.000 1.106 317 I CA 0.076 61.427 61.300 0.085 0.000 1.402 317 I CB 0.470 38.493 38.000 0.040 0.000 1.399 317 I HN 0.839 nan 8.210 nan 0.000 0.535 318 c N 3.452 122.084 118.600 0.054 0.000 2.425 318 c HA -0.127 4.445 4.570 0.002 0.000 0.277 318 c C 1.895 175.978 174.090 -0.012 0.000 1.280 318 c CA 0.356 56.703 56.329 0.030 0.000 1.744 318 c CB -0.809 41.714 42.510 0.022 0.000 1.989 318 c HN 0.871 nan 8.230 nan 0.000 0.491 319 S N 1.697 117.381 115.700 -0.027 0.000 2.573 319 S HA -0.024 4.448 4.470 0.002 0.000 0.297 319 S C -0.742 173.790 174.600 -0.115 0.000 1.280 319 S CA -0.574 57.588 58.200 -0.064 0.000 1.061 319 S CB 0.672 63.832 63.200 -0.066 0.000 0.812 319 S HN 0.392 nan 8.310 nan 0.000 0.500 320 P HA -0.018 nan 4.420 nan 0.000 0.230 320 P C 0.123 177.300 177.300 -0.205 0.000 1.158 320 P CA 0.459 63.432 63.100 -0.212 0.000 0.769 320 P CB -0.111 31.493 31.700 -0.160 0.000 0.807 321 V N 2.699 122.522 119.914 -0.151 0.000 2.302 321 V HA 0.024 4.145 4.120 0.002 0.000 0.244 321 V C 1.017 177.025 176.094 -0.143 0.000 1.160 321 V CA -0.112 62.105 62.300 -0.138 0.000 1.127 321 V CB -0.976 30.775 31.823 -0.119 0.000 1.253 321 V HN -0.009 nan 8.190 nan 0.000 0.496 322 L N 4.634 125.759 121.223 -0.162 0.000 2.453 322 L HA 0.221 4.563 4.340 0.002 0.000 0.272 322 L C 1.399 178.204 176.870 -0.108 0.000 1.182 322 L CA 0.249 55.006 54.840 -0.138 0.000 0.858 322 L CB 0.777 42.745 42.059 -0.151 0.000 1.120 322 L HN 0.727 nan 8.230 nan 0.000 0.474 323 T N -3.745 110.757 114.554 -0.087 0.000 3.084 323 T HA 0.133 4.484 4.350 0.002 0.000 0.270 323 T C 0.292 174.955 174.700 -0.063 0.000 1.008 323 T CA -0.520 61.519 62.100 -0.103 0.000 0.900 323 T CB 0.185 68.964 68.868 -0.149 0.000 1.084 323 T HN 0.444 nan 8.240 nan 0.000 0.538 324 D N 1.917 122.306 120.400 -0.019 0.000 2.451 324 D HA 0.358 5.000 4.640 0.002 0.000 0.259 324 D C -0.538 175.773 176.300 0.018 0.000 1.201 324 D CA -0.400 53.608 54.000 0.013 0.000 1.028 324 D CB 1.135 41.962 40.800 0.043 0.000 1.095 324 D HN 0.318 nan 8.370 nan 0.000 0.539 325 N N 0.258 118.985 118.700 0.045 0.000 2.452 325 N HA 0.208 4.949 4.740 0.002 0.000 0.277 325 N C -2.996 172.557 175.510 0.073 0.000 1.078 325 N CA -1.178 51.907 53.050 0.058 0.000 0.947 325 N CB 2.582 41.115 38.487 0.077 0.000 1.655 325 N HN 0.086 nan 8.380 nan 0.000 0.490 326 P HA 0.156 nan 4.420 nan 0.000 0.271 326 P C -0.887 176.440 177.300 0.045 0.000 1.238 326 P CA 0.191 63.324 63.100 0.055 0.000 0.794 326 P CB 0.895 32.627 31.700 0.052 0.000 0.959 327 R N -1.599 118.923 120.500 0.037 0.000 2.712 327 R HA 0.632 4.974 4.340 0.002 0.000 0.272 327 R C -3.200 173.122 176.300 0.036 0.000 1.032 327 R CA -2.029 54.093 56.100 0.037 0.000 0.874 327 R CB 0.187 30.499 30.300 0.019 0.000 1.256 327 R HN 0.112 nan 8.270 nan 0.000 0.468 328 P HA 0.153 nan 4.420 nan 0.000 0.279 328 P C -0.789 176.525 177.300 0.024 0.000 1.282 328 P CA -0.686 62.448 63.100 0.057 0.000 0.788 328 P CB 0.448 32.222 31.700 0.123 0.000 1.139 329 N N 0.595 119.306 118.700 0.018 0.000 2.444 329 N HA 0.042 4.784 4.740 0.002 0.000 0.255 329 N C -0.356 175.129 175.510 -0.041 0.000 1.255 329 N CA 0.186 53.230 53.050 -0.011 0.000 0.933 329 N CB -0.112 38.372 38.487 -0.005 0.000 1.143 329 N HN 0.358 nan 8.380 nan 0.000 0.453 330 D N 1.825 122.181 120.400 -0.074 0.000 2.450 330 D HA 0.115 4.757 4.640 0.002 0.000 0.247 330 D C -1.424 174.807 176.300 -0.115 0.000 1.162 330 D CA -0.439 53.484 54.000 -0.128 0.000 0.879 330 D CB 0.464 41.196 40.800 -0.113 0.000 1.163 330 D HN 0.339 nan 8.370 nan 0.000 0.472 331 P HA 0.120 nan 4.420 nan 0.000 0.302 331 P C 0.558 177.799 177.300 -0.099 0.000 1.307 331 P CA -0.164 62.873 63.100 -0.105 0.000 0.754 331 P CB 0.558 32.184 31.700 -0.122 0.000 1.298 332 T N -4.212 110.307 114.554 -0.058 0.000 3.022 332 T HA 0.257 4.609 4.350 0.002 0.000 0.250 332 T C 0.708 175.377 174.700 -0.052 0.000 1.060 332 T CA -0.001 62.068 62.100 -0.051 0.000 1.013 332 T CB -0.316 68.535 68.868 -0.029 0.000 0.982 332 T HN 0.303 nan 8.240 nan 0.000 0.508 336 K N -0.628 119.808 120.400 0.060 0.000 2.397 336 K HA 0.464 4.786 4.320 0.002 0.000 0.253 336 K C -0.051 176.568 176.600 0.032 0.000 0.932 336 K CA -0.782 55.532 56.287 0.044 0.000 0.795 336 K CB 2.099 34.614 32.500 0.025 0.000 1.159 336 K HN 0.440 nan 8.250 nan 0.000 0.424 337 c N 1.681 120.308 118.600 0.045 0.000 2.512 337 c HA 0.040 4.611 4.570 0.002 0.000 0.276 337 c C 1.050 175.230 174.090 0.149 0.000 1.368 337 c CA 0.266 56.648 56.329 0.088 0.000 1.755 337 c CB -0.788 41.756 42.510 0.058 0.000 2.008 337 c HN 0.866 nan 8.230 nan 0.000 0.511 338 N N -0.313 118.451 118.700 0.106 0.000 2.184 338 N HA 0.147 4.889 4.740 0.002 0.000 0.234 338 N C -1.232 174.337 175.510 0.098 0.000 1.282 338 N CA 0.052 53.201 53.050 0.165 0.000 0.877 338 N CB 0.632 39.178 38.487 0.097 0.000 1.184 338 N HN 0.411 nan 8.380 nan 0.000 0.510 339 D N 0.336 120.644 120.400 -0.154 0.000 2.661 339 D HA 0.235 4.877 4.640 0.002 0.000 0.228 339 D C -2.817 172.965 176.300 -0.863 0.000 1.183 339 D CA -1.303 52.496 54.000 -0.334 0.000 0.844 339 D CB 2.902 43.575 40.800 -0.212 0.000 1.555 339 D HN -0.147 nan 8.370 nan 0.000 0.453 340 P HA -0.010 nan 4.420 nan 0.000 0.268 340 P C -0.805 176.251 177.300 -0.407 0.000 1.205 340 P CA -0.036 62.593 63.100 -0.786 0.000 0.771 340 P CB 0.449 31.908 31.700 -0.403 0.000 0.858 341 Y N 5.746 125.841 120.300 -0.341 0.000 2.365 341 Y HA 0.267 4.819 4.550 0.002 0.000 0.340 341 Y C -1.852 173.951 175.900 -0.162 0.000 1.016 341 Y CA -1.955 56.019 58.100 -0.209 0.000 1.196 341 Y CB 0.673 39.047 38.460 -0.145 0.000 1.167 341 Y HN 0.331 nan 8.280 nan 0.000 0.509 342 P HA 0.377 nan 4.420 nan 0.000 0.279 342 P C 0.093 177.267 177.300 -0.210 0.000 1.276 342 P CA 0.640 63.536 63.100 -0.340 0.000 0.801 342 P CB 1.800 33.277 31.700 -0.372 0.000 1.127 343 G N -0.708 108.021 108.800 -0.119 0.000 2.545 343 G HA2 -0.118 3.843 3.960 0.002 0.000 0.195 343 G HA3 -0.118 3.843 3.960 0.002 0.000 0.195 343 G C -0.057 174.836 174.900 -0.013 0.000 1.009 343 G CA -0.369 44.704 45.100 -0.044 0.000 0.703 343 G HN 0.611 nan 8.290 nan 0.000 0.479 344 N N 0.960 119.654 118.700 -0.010 0.000 2.336 344 N HA 0.444 5.186 4.740 0.002 0.000 0.290 344 N C -1.695 173.817 175.510 0.004 0.000 1.058 344 N CA -0.584 52.472 53.050 0.009 0.000 0.865 344 N CB 1.719 40.224 38.487 0.030 0.000 1.581 344 N HN 0.180 nan 8.380 nan 0.000 0.480 345 N N 0.455 119.166 118.700 0.019 0.000 2.362 345 N HA 0.329 5.071 4.740 0.002 0.000 0.299 345 N C -0.472 175.080 175.510 0.069 0.000 1.170 345 N CA -0.468 52.609 53.050 0.044 0.000 0.825 345 N CB 0.907 39.431 38.487 0.061 0.000 1.299 345 N HN 0.500 nan 8.380 nan 0.000 0.502 346 N N 0.112 118.876 118.700 0.106 0.000 2.699 346 N HA -0.257 4.485 4.740 0.002 0.000 0.256 346 N C -1.017 174.528 175.510 0.058 0.000 0.993 346 N CA 0.549 53.647 53.050 0.080 0.000 0.759 346 N CB -0.700 37.829 38.487 0.071 0.000 0.906 346 N HN 0.534 nan 8.380 nan 0.000 0.541 347 N N -0.801 117.936 118.700 0.062 0.000 3.355 347 N HA 0.730 5.472 4.740 0.002 0.000 0.238 347 N C -0.656 174.899 175.510 0.075 0.000 1.466 347 N CA 0.478 53.567 53.050 0.066 0.000 0.882 347 N CB 1.456 39.978 38.487 0.058 0.000 1.406 347 N HN 0.337 nan 8.380 nan 0.000 0.500 348 G N -0.780 108.071 108.800 0.084 0.000 2.356 348 G HA2 0.443 4.404 3.960 0.002 0.000 0.288 348 G HA3 0.443 4.404 3.960 0.002 0.000 0.288 348 G C -2.065 172.892 174.900 0.095 0.000 1.302 348 G CA 0.123 45.272 45.100 0.083 0.000 0.887 348 G HN 1.031 nan 8.290 nan 0.000 0.521 349 V N -0.226 119.725 119.914 0.061 0.000 3.012 349 V HA 0.747 4.868 4.120 0.002 0.000 0.307 349 V C -0.098 175.909 176.094 -0.145 0.000 1.166 349 V CA -0.731 61.587 62.300 0.030 0.000 0.974 349 V CB 1.861 33.772 31.823 0.148 0.000 1.040 349 V HN 1.100 nan 8.190 nan 0.000 0.428 350 K N 3.353 123.423 120.400 -0.551 0.000 2.451 350 K HA 0.555 4.877 4.320 0.002 0.000 0.280 350 K C 0.048 176.537 176.600 -0.185 0.000 1.020 350 K CA 0.920 56.904 56.287 -0.505 0.000 1.008 350 K CB 0.608 32.509 32.500 -0.998 0.000 0.917 350 K HN 1.028 nan 8.250 nan 0.000 0.478 351 G N 2.464 111.240 108.800 -0.041 0.000 2.827 351 G HA2 0.686 4.648 3.960 0.002 0.000 0.296 351 G HA3 0.686 4.648 3.960 0.002 0.000 0.296 351 G C -1.541 173.450 174.900 0.152 0.000 1.362 351 G CA -0.803 44.349 45.100 0.087 0.000 0.809 351 G HN 0.651 nan 8.290 nan 0.000 0.522 352 F N -1.499 118.409 119.950 -0.070 0.000 2.985 352 F HA 0.879 5.407 4.527 0.003 0.000 0.322 352 F C -0.509 175.234 175.800 -0.095 0.000 1.187 352 F CA -0.867 57.075 58.000 -0.097 0.000 0.910 352 F CB 1.509 40.426 39.000 -0.139 0.000 1.411 352 F HN 1.263 nan 8.300 nan 0.000 0.492 353 S N -0.658 114.875 115.700 -0.279 0.000 2.595 353 S HA 0.635 5.106 4.470 0.002 0.000 0.270 353 S C -2.474 172.065 174.600 -0.102 0.000 1.145 353 S CA -0.827 57.203 58.200 -0.284 0.000 0.825 353 S CB 1.246 64.352 63.200 -0.157 0.000 1.107 353 S HN 0.854 nan 8.310 nan 0.000 0.461 354 Y N 0.893 121.258 120.300 0.108 0.000 2.345 354 Y HA 0.562 5.114 4.550 0.002 0.000 0.331 354 Y C -0.451 175.545 175.900 0.160 0.000 0.959 354 Y CA -0.717 57.405 58.100 0.037 0.000 1.204 354 Y CB 1.603 40.042 38.460 -0.034 0.000 1.135 354 Y HN 0.593 nan 8.280 nan 0.000 0.477 355 L N 4.306 125.735 121.223 0.345 0.000 2.277 355 L HA 0.398 4.739 4.340 0.002 0.000 0.284 355 L C -0.552 176.474 176.870 0.260 0.000 1.028 355 L CA -0.171 54.820 54.840 0.251 0.000 0.835 355 L CB 0.849 43.023 42.059 0.192 0.000 1.215 355 L HN 0.576 nan 8.230 nan 0.000 0.425 356 D N 2.761 123.285 120.400 0.207 0.000 2.968 356 D HA 0.384 5.026 4.640 0.002 0.000 0.301 356 D C 0.705 177.078 176.300 0.121 0.000 1.226 356 D CA 0.646 54.753 54.000 0.177 0.000 0.746 356 D CB 0.667 41.587 40.800 0.199 0.000 1.278 356 D HN 0.627 nan 8.370 nan 0.000 0.544 357 G N 0.146 109.002 108.800 0.093 0.000 2.622 357 G HA2 -0.383 3.579 3.960 0.002 0.000 0.307 357 G HA3 -0.383 3.579 3.960 0.002 0.000 0.307 357 G C 1.423 176.354 174.900 0.052 0.000 1.226 357 G CA 1.312 46.449 45.100 0.062 0.000 0.997 357 G HN 0.980 nan 8.290 nan 0.000 0.551 358 V N -1.454 118.486 119.914 0.043 0.000 2.626 358 V HA 0.099 4.221 4.120 0.002 0.000 0.252 358 V C 1.715 177.838 176.094 0.048 0.000 1.067 358 V CA 2.614 64.930 62.300 0.027 0.000 1.081 358 V CB -0.556 31.282 31.823 0.026 0.000 0.686 358 V HN 0.674 nan 8.190 nan 0.000 0.468 359 N N 1.191 119.948 118.700 0.095 0.000 2.878 359 N HA 0.101 4.842 4.740 0.002 0.000 0.282 359 N C -0.267 175.393 175.510 0.251 0.000 1.284 359 N CA 0.199 53.352 53.050 0.172 0.000 1.053 359 N CB -0.700 37.865 38.487 0.130 0.000 1.382 359 N HN 0.569 nan 8.380 nan 0.000 0.529 360 T N 0.378 115.034 114.554 0.171 0.000 2.771 360 T HA 0.353 4.704 4.350 0.002 0.000 0.281 360 T C -0.950 173.846 174.700 0.160 0.000 0.982 360 T CA -0.235 61.980 62.100 0.191 0.000 0.978 360 T CB 0.527 69.444 68.868 0.082 0.000 0.930 360 T HN 0.187 nan 8.240 nan 0.000 0.447 361 W N 3.250 124.636 121.300 0.143 0.000 2.839 361 W HA 0.636 5.297 4.660 0.003 0.000 0.334 361 W C -1.048 175.474 176.519 0.005 0.000 1.064 361 W CA -0.817 56.615 57.345 0.145 0.000 1.236 361 W CB 1.195 30.873 29.460 0.362 0.000 1.405 361 W HN 0.353 nan 8.180 nan 0.000 0.478 362 L N 3.244 124.525 121.223 0.097 0.000 2.329 362 L HA 0.872 5.214 4.340 0.002 0.000 0.279 362 L C 0.653 177.338 176.870 -0.309 0.000 1.014 362 L CA -0.984 53.756 54.840 -0.167 0.000 0.814 362 L CB 1.352 43.316 42.059 -0.157 0.000 1.257 362 L HN 0.553 nan 8.230 nan 0.000 0.424 363 G N 2.090 110.509 108.800 -0.634 0.000 2.417 363 G HA2 0.829 4.790 3.960 0.002 0.000 0.334 363 G HA3 0.829 4.790 3.960 0.002 0.000 0.334 363 G C -1.002 173.542 174.900 -0.594 0.000 1.150 363 G CA -0.496 44.219 45.100 -0.641 0.000 0.923 363 G HN 0.799 nan 8.290 nan 0.000 0.485 364 R N -0.814 119.135 120.500 -0.919 0.000 2.739 364 R HA 0.467 4.808 4.340 0.002 0.000 0.266 364 R C -0.490 175.326 176.300 -0.806 0.000 1.044 364 R CA -0.752 54.950 56.100 -0.664 0.000 0.885 364 R CB 0.185 30.277 30.300 -0.346 0.000 1.260 364 R HN 0.702 nan 8.270 nan 0.000 0.477 365 T N -0.270 114.067 114.554 -0.361 0.000 2.900 365 T HA 0.250 4.602 4.350 0.002 0.000 0.307 365 T C 1.475 176.098 174.700 -0.128 0.000 1.065 365 T CA -0.614 61.403 62.100 -0.139 0.000 1.105 365 T CB 0.577 69.479 68.868 0.056 0.000 0.979 365 T HN 0.552 nan 8.240 nan 0.000 0.544 366 I N 0.803 121.338 120.570 -0.058 0.000 2.233 366 I HA -0.044 4.128 4.170 0.002 0.000 0.243 366 I C 2.016 178.120 176.117 -0.022 0.000 1.093 366 I CA 0.602 61.875 61.300 -0.045 0.000 1.380 366 I CB -0.369 37.621 38.000 -0.017 0.000 1.067 366 I HN 0.708 nan 8.210 nan 0.000 0.413 367 S N 1.373 117.078 115.700 0.009 0.000 2.560 367 S HA 0.066 4.537 4.470 0.002 0.000 0.284 367 S C 1.046 175.660 174.600 0.023 0.000 1.327 367 S CA -0.390 57.824 58.200 0.023 0.000 1.055 367 S CB 0.553 63.787 63.200 0.057 0.000 0.868 367 S HN 0.336 nan 8.310 nan 0.000 0.506 368 I N 2.115 122.696 120.570 0.019 0.000 3.728 368 I HA 0.356 4.527 4.170 0.002 0.000 0.307 368 I C 1.442 177.581 176.117 0.036 0.000 1.276 368 I CA 0.480 61.790 61.300 0.017 0.000 1.285 368 I CB -0.185 37.819 38.000 0.007 0.000 1.038 368 I HN 0.549 nan 8.210 nan 0.000 0.445 369 A N 0.956 123.806 122.820 0.050 0.000 1.993 369 A HA 0.375 4.697 4.320 0.002 0.000 0.207 369 A C 1.241 178.877 177.584 0.087 0.000 1.224 369 A CA 0.789 52.863 52.037 0.061 0.000 0.749 369 A CB -0.141 18.893 19.000 0.057 0.000 0.884 369 A HN 0.562 nan 8.150 nan 0.000 0.467 370 S N -1.448 114.323 115.700 0.119 0.000 2.720 370 S HA 0.568 5.040 4.470 0.002 0.000 0.287 370 S C -0.727 173.998 174.600 0.209 0.000 1.168 370 S CA -0.843 57.457 58.200 0.167 0.000 0.832 370 S CB 0.803 64.141 63.200 0.231 0.000 1.166 370 S HN 0.228 nan 8.310 nan 0.000 0.493 371 R N 1.142 121.793 120.500 0.252 0.000 3.247 371 R HA 0.435 4.776 4.340 0.002 0.000 0.212 371 R C -0.442 176.118 176.300 0.433 0.000 1.604 371 R CA -0.015 56.260 56.100 0.292 0.000 1.279 371 R CB -0.048 30.398 30.300 0.244 0.000 1.277 371 R HN 0.494 nan 8.270 nan 0.000 0.669 372 S N 0.799 116.686 115.700 0.312 0.000 2.557 372 S HA 0.640 5.111 4.470 0.002 0.000 0.291 372 S C -0.134 174.545 174.600 0.131 0.000 1.116 372 S CA 0.129 58.455 58.200 0.210 0.000 0.992 372 S CB 1.446 64.708 63.200 0.103 0.000 1.028 372 S HN 0.849 nan 8.310 nan 0.000 0.484 373 G N 2.671 111.541 108.800 0.117 0.000 2.880 373 G HA2 -0.121 3.841 3.960 0.002 0.000 0.617 373 G HA3 -0.121 3.841 3.960 0.002 0.000 0.617 373 G C -1.290 173.748 174.900 0.230 0.000 1.493 373 G CA -0.013 45.162 45.100 0.126 0.000 0.916 373 G HN 1.256 nan 8.290 nan 0.000 0.553 374 Y N 0.398 120.751 120.300 0.088 0.000 2.474 374 Y HA 0.527 5.078 4.550 0.003 0.000 0.326 374 Y C -0.344 175.607 175.900 0.085 0.000 1.160 374 Y CA -0.101 58.053 58.100 0.090 0.000 1.056 374 Y CB 1.503 40.045 38.460 0.138 0.000 1.330 374 Y HN 1.096 nan 8.280 nan 0.000 0.447 375 E N 4.869 124.903 120.200 -0.276 0.000 2.408 375 E HA 0.622 4.974 4.350 0.002 0.000 0.275 375 E C -1.720 174.787 176.600 -0.155 0.000 0.935 375 E CA -1.315 55.048 56.400 -0.061 0.000 0.775 375 E CB 2.402 32.074 29.700 -0.046 0.000 1.277 375 E HN 0.344 nan 8.360 nan 0.000 0.455 376 M N 2.230 121.854 119.600 0.041 0.000 2.294 376 M HA 0.467 4.948 4.480 0.002 0.000 0.335 376 M C -1.060 175.422 176.300 0.302 0.000 1.079 376 M CA -0.717 54.646 55.300 0.105 0.000 0.982 376 M CB 1.009 33.652 32.600 0.071 0.000 1.651 376 M HN 0.600 nan 8.290 nan 0.000 0.437 377 L N 2.535 123.870 121.223 0.187 0.000 2.385 377 L HA 0.516 4.858 4.340 0.002 0.000 0.273 377 L C 0.027 176.728 176.870 -0.281 0.000 0.990 377 L CA -0.716 54.108 54.840 -0.028 0.000 0.821 377 L CB 2.336 44.340 42.059 -0.092 0.000 1.279 377 L HN 0.621 nan 8.230 nan 0.000 0.412 378 K N 3.082 122.991 120.400 -0.818 0.000 2.284 378 K HA 0.459 4.781 4.320 0.002 0.000 0.287 378 K C -1.220 175.071 176.600 -0.515 0.000 1.081 378 K CA -0.350 55.226 56.287 -1.185 0.000 0.910 378 K CB 0.894 32.428 32.500 -1.611 0.000 1.088 378 K HN 0.404 nan 8.250 nan 0.000 0.478 379 V N 7.441 127.155 119.914 -0.333 0.000 2.327 379 V HA 0.235 4.357 4.120 0.002 0.000 0.272 379 V C -2.350 173.665 176.094 -0.131 0.000 1.019 379 V CA -2.128 60.059 62.300 -0.189 0.000 0.814 379 V CB 0.985 32.728 31.823 -0.134 0.000 1.040 379 V HN 0.799 nan 8.190 nan 0.000 0.440 380 P HA 0.112 nan 4.420 nan 0.000 0.261 380 P C 0.507 177.786 177.300 -0.034 0.000 1.183 380 P CA 0.557 63.619 63.100 -0.064 0.000 0.761 380 P CB 0.158 31.824 31.700 -0.056 0.000 0.785 381 N N 1.434 120.130 118.700 -0.006 0.000 2.741 381 N HA -0.256 4.485 4.740 0.002 0.000 0.250 381 N C 1.069 176.580 175.510 0.001 0.000 1.115 381 N CA 1.013 54.067 53.050 0.007 0.000 0.724 381 N CB -1.522 36.967 38.487 0.003 0.000 1.090 381 N HN 0.509 nan 8.380 nan 0.000 0.558 382 A N 0.525 123.341 122.820 -0.006 0.000 1.927 382 A HA -0.189 4.132 4.320 0.002 0.000 0.220 382 A C 2.293 179.880 177.584 0.005 0.000 1.185 382 A CA 1.877 53.906 52.037 -0.013 0.000 0.639 382 A CB -0.357 18.630 19.000 -0.022 0.000 0.820 382 A HN 0.334 nan 8.150 nan 0.000 0.451 383 L N 0.084 121.321 121.223 0.024 0.000 2.079 383 L HA -0.125 4.217 4.340 0.002 0.000 0.210 383 L C 2.403 179.293 176.870 0.032 0.000 1.081 383 L CA 2.912 57.773 54.840 0.035 0.000 0.752 383 L CB -0.464 41.623 42.059 0.047 0.000 0.896 383 L HN 0.585 nan 8.230 nan 0.000 0.433 384 T N -5.305 109.264 114.554 0.025 0.000 3.010 384 T HA 0.143 4.494 4.350 0.002 0.000 0.257 384 T C 0.440 175.148 174.700 0.013 0.000 1.020 384 T CA -0.085 62.028 62.100 0.022 0.000 0.938 384 T CB -0.156 68.725 68.868 0.022 0.000 1.049 384 T HN 0.213 nan 8.240 nan 0.000 0.522 385 D N 3.011 123.414 120.400 0.005 0.000 2.427 385 D HA 0.199 4.840 4.640 0.002 0.000 0.226 385 D C 0.262 176.555 176.300 -0.012 0.000 1.076 385 D CA -0.583 53.414 54.000 -0.004 0.000 0.849 385 D CB 1.165 41.959 40.800 -0.010 0.000 1.052 385 D HN 0.241 nan 8.370 nan 0.000 0.515 386 D N 2.586 122.981 120.400 -0.008 0.000 2.371 386 D HA -0.088 4.553 4.640 0.002 0.000 0.234 386 D C 0.424 176.707 176.300 -0.029 0.000 1.049 386 D CA 0.539 54.530 54.000 -0.015 0.000 0.907 386 D CB 0.094 40.892 40.800 -0.003 0.000 0.891 386 D HN 0.346 nan 8.370 nan 0.000 0.531 387 K N -0.154 120.228 120.400 -0.030 0.000 2.483 387 K HA 0.100 4.422 4.320 0.002 0.000 0.206 387 K C -0.081 176.492 176.600 -0.044 0.000 1.086 387 K CA -0.198 56.067 56.287 -0.037 0.000 1.052 387 K CB 1.013 33.496 32.500 -0.027 0.000 0.904 387 K HN 0.107 nan 8.250 nan 0.000 0.557 388 S N 1.589 117.262 115.700 -0.046 0.000 2.537 388 S HA 0.200 4.672 4.470 0.002 0.000 0.286 388 S C -0.006 174.553 174.600 -0.068 0.000 1.299 388 S CA -0.231 57.938 58.200 -0.053 0.000 1.067 388 S CB 1.030 64.201 63.200 -0.049 0.000 0.864 388 S HN -0.012 nan 8.310 nan 0.000 0.494 389 K N 1.828 122.185 120.400 -0.071 0.000 2.433 389 K HA 0.565 4.886 4.320 0.002 0.000 0.252 389 K C -3.089 173.455 176.600 -0.093 0.000 1.015 389 K CA -2.319 53.921 56.287 -0.079 0.000 0.860 389 K CB 1.345 33.806 32.500 -0.066 0.000 1.359 389 K HN 0.308 nan 8.250 nan 0.000 0.452 390 P HA 0.102 nan 4.420 nan 0.000 0.271 390 P C 0.336 177.567 177.300 -0.115 0.000 1.218 390 P CA 0.109 63.132 63.100 -0.128 0.000 0.780 390 P CB 0.563 32.197 31.700 -0.110 0.000 0.901 391 T N -1.717 112.745 114.554 -0.153 0.000 3.003 391 T HA 0.229 4.580 4.350 0.002 0.000 0.261 391 T C 0.288 174.932 174.700 -0.093 0.000 1.003 391 T CA -0.013 62.022 62.100 -0.109 0.000 0.917 391 T CB 0.254 69.059 68.868 -0.103 0.000 1.084 391 T HN 0.480 nan 8.240 nan 0.000 0.522 395 Q N -0.265 119.810 119.800 0.458 0.000 2.268 395 Q HA 0.566 4.908 4.340 0.002 0.000 0.266 395 Q C -1.046 175.143 176.000 0.315 0.000 1.006 395 Q CA -0.549 55.504 55.803 0.416 0.000 0.824 395 Q CB 1.982 31.049 28.738 0.548 0.000 1.306 395 Q HN 0.557 nan 8.270 nan 0.000 0.424 396 T N 4.902 119.617 114.554 0.268 0.000 2.869 396 T HA 0.270 4.622 4.350 0.002 0.000 0.295 396 T C 0.812 175.696 174.700 0.306 0.000 0.987 396 T CA -0.318 61.920 62.100 0.230 0.000 1.109 396 T CB 0.508 69.480 68.868 0.174 0.000 0.932 396 T HN 0.493 nan 8.240 nan 0.000 0.518 397 I N 2.191 122.962 120.570 0.336 0.000 3.300 397 I HA 0.213 4.384 4.170 0.002 0.000 0.279 397 I C 0.394 176.738 176.117 0.379 0.000 1.172 397 I CA 0.625 62.188 61.300 0.439 0.000 1.431 397 I CB 0.025 38.340 38.000 0.526 0.000 1.240 397 I HN 0.295 nan 8.210 nan 0.000 0.453 398 V N 2.910 123.006 119.914 0.303 0.000 2.686 398 V HA 0.379 4.501 4.120 0.002 0.000 0.306 398 V C 0.010 176.183 176.094 0.131 0.000 1.065 398 V CA -0.785 61.642 62.300 0.212 0.000 0.894 398 V CB 2.773 34.745 31.823 0.248 0.000 1.004 398 V HN 0.022 nan 8.190 nan 0.000 0.424 399 L N 2.722 123.979 121.223 0.056 0.000 2.483 399 L HA 0.205 4.546 4.340 0.002 0.000 0.275 399 L C 1.730 178.591 176.870 -0.014 0.000 1.220 399 L CA 0.261 55.109 54.840 0.014 0.000 0.833 399 L CB 0.112 42.157 42.059 -0.023 0.000 1.102 399 L HN 0.787 nan 8.230 nan 0.000 0.490 400 N N 0.171 118.855 118.700 -0.026 0.000 2.585 400 N HA -0.120 4.622 4.740 0.002 0.000 0.188 400 N C 0.813 176.236 175.510 -0.145 0.000 1.102 400 N CA 0.989 54.005 53.050 -0.057 0.000 0.920 400 N CB 0.256 38.718 38.487 -0.041 0.000 0.963 400 N HN 0.805 nan 8.380 nan 0.000 0.447 401 T N -2.917 111.543 114.554 -0.156 0.000 3.206 401 T HA 0.233 4.585 4.350 0.002 0.000 0.253 401 T C -0.385 174.114 174.700 -0.334 0.000 1.042 401 T CA -0.337 61.619 62.100 -0.240 0.000 0.931 401 T CB 0.277 69.049 68.868 -0.160 0.000 1.029 401 T HN -0.042 nan 8.240 nan 0.000 0.564 402 D N 0.198 120.409 120.400 -0.315 0.000 2.645 402 D HA 0.271 4.912 4.640 0.002 0.000 0.228 402 D C -0.957 175.193 176.300 -0.249 0.000 1.148 402 D CA -0.651 53.166 54.000 -0.305 0.000 0.860 402 D CB 1.587 42.332 40.800 -0.091 0.000 1.548 402 D HN 0.342 nan 8.370 nan 0.000 0.460 403 W N 1.389 122.726 121.300 0.062 0.000 2.238 403 W HA 0.244 4.905 4.660 0.002 0.000 0.321 403 W C 1.363 177.945 176.519 0.104 0.000 1.293 403 W CA -0.292 57.097 57.345 0.073 0.000 1.204 403 W CB 0.866 30.357 29.460 0.052 0.000 1.167 403 W HN 0.294 nan 8.180 nan 0.000 0.553 404 S N 1.806 117.760 115.700 0.423 0.000 3.986 404 S HA 0.977 5.448 4.470 0.002 0.000 0.228 404 S C 0.273 175.046 174.600 0.289 0.000 1.044 404 S CA -0.101 58.292 58.200 0.322 0.000 1.556 404 S CB 1.324 64.743 63.200 0.365 0.000 1.056 404 S HN 0.912 nan 8.310 nan 0.000 0.715 405 G N -0.573 108.404 108.800 0.295 0.000 2.534 405 G HA2 0.276 4.238 3.960 0.002 0.000 0.142 405 G HA3 0.276 4.238 3.960 0.002 0.000 0.142 405 G C -1.626 173.518 174.900 0.407 0.000 1.178 405 G CA -0.699 44.581 45.100 0.299 0.000 1.037 405 G HN 0.548 nan 8.290 nan 0.000 0.474 406 Y N 1.672 122.071 120.300 0.166 0.000 2.511 406 Y HA 0.522 5.073 4.550 0.002 0.000 0.347 406 Y C 1.238 177.201 175.900 0.104 0.000 1.257 406 Y CA -0.299 57.907 58.100 0.177 0.000 1.469 406 Y CB 1.003 39.601 38.460 0.229 0.000 1.353 406 Y HN 0.867 nan 8.280 nan 0.000 0.617 407 S N -0.360 115.412 115.700 0.120 0.000 2.537 407 S HA 0.911 5.382 4.470 0.002 0.000 0.270 407 S C -0.565 173.809 174.600 -0.376 0.000 1.142 407 S CA -0.396 57.636 58.200 -0.280 0.000 0.870 407 S CB 2.028 65.187 63.200 -0.068 0.000 1.112 407 S HN 1.046 nan 8.310 nan 0.000 0.466 408 G N 0.552 108.673 108.800 -1.132 0.000 2.649 408 G HA2 0.690 4.652 3.960 0.002 0.000 0.290 408 G HA3 0.690 4.652 3.960 0.002 0.000 0.290 408 G C -0.987 173.531 174.900 -0.638 0.000 1.426 408 G CA -0.351 44.417 45.100 -0.554 0.000 0.794 408 G HN 1.418 nan 8.290 nan 0.000 0.483 409 S N -1.030 114.555 115.700 -0.192 0.000 2.608 409 S HA 0.913 5.384 4.470 0.002 0.000 0.291 409 S C -0.673 174.110 174.600 0.305 0.000 1.146 409 S CA -0.621 57.545 58.200 -0.056 0.000 1.043 409 S CB 1.480 64.630 63.200 -0.084 0.000 1.037 409 S HN 1.861 nan 8.310 nan 0.000 0.520 410 F N -1.577 118.442 119.950 0.114 0.000 2.744 410 F HA 0.778 5.306 4.527 0.002 0.000 0.311 410 F C -1.629 174.226 175.800 0.092 0.000 1.144 410 F CA -1.292 56.778 58.000 0.116 0.000 0.938 410 F CB 1.072 40.145 39.000 0.122 0.000 1.292 410 F HN 0.627 nan 8.300 nan 0.000 0.444 411 M N 1.998 121.620 119.600 0.037 0.000 2.569 411 M HA 0.281 4.763 4.480 0.002 0.000 0.279 411 M C -1.198 175.124 176.300 0.037 0.000 1.253 411 M CA -0.664 54.542 55.300 -0.157 0.000 0.867 411 M CB 2.334 34.845 32.600 -0.147 0.000 1.727 411 M HN 0.885 nan 8.290 nan 0.000 0.467 412 D N 0.840 121.252 120.400 0.020 0.000 2.311 412 D HA 0.862 5.504 4.640 0.002 0.000 0.284 412 D C -0.640 175.656 176.300 -0.006 0.000 1.182 412 D CA 0.505 54.607 54.000 0.170 0.000 1.111 412 D CB 1.006 41.936 40.800 0.218 0.000 1.176 412 D HN 0.898 nan 8.370 nan 0.000 0.539 413 A N -1.342 121.608 122.820 0.217 0.000 2.563 413 A HA 0.224 4.546 4.320 0.002 0.000 0.527 413 A C -0.654 177.006 177.584 0.126 0.000 0.593 413 A CA -0.547 51.590 52.037 0.167 0.000 0.401 413 A CB -0.696 18.388 19.000 0.141 0.000 2.825 413 A HN 0.352 nan 8.150 nan 0.000 0.490 414 E N 0.032 120.289 120.200 0.094 0.000 2.405 414 E HA 0.618 4.969 4.350 0.002 0.000 0.253 414 E C 0.800 177.425 176.600 0.042 0.000 1.257 414 E CA 0.809 57.248 56.400 0.065 0.000 0.960 414 E CB 0.669 30.399 29.700 0.050 0.000 1.077 414 E HN 2.491 nan 8.360 nan 0.000 0.512 415 G N 0.433 109.244 108.800 0.019 0.000 2.592 415 G HA2 -0.175 3.786 3.960 0.002 0.000 0.684 415 G HA3 -0.175 3.786 3.960 0.002 0.000 0.684 415 G C -0.183 174.697 174.900 -0.033 0.000 1.291 415 G CA -0.213 44.884 45.100 -0.006 0.000 0.891 415 G HN 0.398 nan 8.290 nan 0.000 0.544 416 E N -0.968 119.198 120.200 -0.055 0.000 2.481 416 E HA 0.361 4.712 4.350 0.002 0.000 0.198 416 E C 1.004 177.512 176.600 -0.153 0.000 1.027 416 E CA 0.794 57.140 56.400 -0.089 0.000 0.900 416 E CB 0.154 29.815 29.700 -0.065 0.000 0.993 416 E HN 1.053 nan 8.360 nan 0.000 0.482 417 c N -1.635 116.874 118.600 -0.151 0.000 3.171 417 c HA 0.608 5.180 4.570 0.002 0.000 0.308 417 c C -0.914 173.095 174.090 -0.135 0.000 1.334 417 c CA -1.461 54.746 56.329 -0.202 0.000 1.473 417 c CB 0.262 42.701 42.510 -0.119 0.000 1.866 417 c HN -0.006 nan 8.230 nan 0.000 0.465 418 Y N 0.822 121.089 120.300 -0.054 0.000 2.327 418 Y HA 0.555 5.107 4.550 0.002 0.000 0.336 418 Y C 0.922 176.744 175.900 -0.131 0.000 1.035 418 Y CA -0.393 57.664 58.100 -0.072 0.000 1.165 418 Y CB 0.589 39.028 38.460 -0.034 0.000 1.181 418 Y HN 0.746 nan 8.280 nan 0.000 0.494 419 R N 2.866 123.372 120.500 0.010 0.000 2.210 419 R HA 0.596 4.938 4.340 0.002 0.000 0.338 419 R C -0.295 175.836 176.300 -0.281 0.000 1.062 419 R CA -0.522 55.485 56.100 -0.155 0.000 0.902 419 R CB 0.181 30.408 30.300 -0.122 0.000 1.050 419 R HN 0.843 nan 8.270 nan 0.000 0.461 420 A N 4.147 126.704 122.820 -0.438 0.000 2.540 420 A HA 0.197 4.518 4.320 0.002 0.000 0.239 420 A C -0.311 177.014 177.584 -0.432 0.000 1.061 420 A CA -0.133 51.484 52.037 -0.700 0.000 0.758 420 A CB 0.021 18.218 19.000 -1.337 0.000 0.991 420 A HN 0.888 nan 8.150 nan 0.000 0.502 421 c N 0.673 119.022 118.600 -0.419 0.000 3.154 421 c HA 0.955 5.527 4.570 0.002 0.000 0.312 421 c C -0.621 173.260 174.090 -0.349 0.000 1.349 421 c CA -0.415 55.559 56.329 -0.593 0.000 1.518 421 c CB 1.232 42.792 42.510 -1.584 0.000 1.934 421 c HN 1.101 nan 8.230 nan 0.000 0.462 422 F N -0.340 119.327 119.950 -0.472 0.000 2.741 422 F HA 0.743 5.271 4.527 0.002 0.000 0.311 422 F C -1.478 174.251 175.800 -0.118 0.000 1.149 422 F CA -1.212 56.501 58.000 -0.478 0.000 0.930 422 F CB 0.741 39.066 39.000 -1.125 0.000 1.312 422 F HN 0.726 nan 8.300 nan 0.000 0.450 423 Y N -0.033 120.286 120.300 0.032 0.000 2.570 423 Y HA 0.898 5.449 4.550 0.002 0.000 0.345 423 Y C -1.943 173.952 175.900 -0.008 0.000 1.014 423 Y CA -1.998 56.055 58.100 -0.078 0.000 1.063 423 Y CB 1.622 40.007 38.460 -0.124 0.000 1.272 423 Y HN 0.596 nan 8.280 nan 0.000 0.477 424 V N 1.893 121.807 119.914 -0.002 0.000 2.588 424 V HA 0.313 4.434 4.120 0.002 0.000 0.304 424 V C -0.559 175.618 176.094 0.139 0.000 1.042 424 V CA -1.017 61.238 62.300 -0.076 0.000 0.877 424 V CB 1.537 33.210 31.823 -0.250 0.000 0.996 424 V HN 0.890 nan 8.190 nan 0.000 0.425 425 E N 4.538 124.866 120.200 0.213 0.000 2.194 425 E HA 0.388 4.740 4.350 0.002 0.000 0.284 425 E C -1.158 175.535 176.600 0.155 0.000 1.035 425 E CA -0.512 56.006 56.400 0.198 0.000 0.836 425 E CB 0.876 30.716 29.700 0.234 0.000 1.070 425 E HN 0.642 nan 8.360 nan 0.000 0.401 426 L N 7.128 128.432 121.223 0.135 0.000 2.314 426 L HA 0.364 4.706 4.340 0.002 0.000 0.275 426 L C -0.047 176.914 176.870 0.152 0.000 1.068 426 L CA -0.525 54.415 54.840 0.166 0.000 0.894 426 L CB 0.293 42.450 42.059 0.163 0.000 1.275 426 L HN 0.519 nan 8.230 nan 0.000 0.432 427 I N 3.801 124.456 120.570 0.142 0.000 2.496 427 I HA 0.201 4.373 4.170 0.002 0.000 0.285 427 I C 0.278 176.428 176.117 0.054 0.000 1.080 427 I CA -0.071 61.269 61.300 0.066 0.000 1.404 427 I CB 0.306 38.298 38.000 -0.012 0.000 1.403 427 I HN 0.491 nan 8.210 nan 0.000 0.539 428 R N 4.247 124.788 120.500 0.070 0.000 2.750 428 R HA 0.771 5.112 4.340 0.002 0.000 0.281 428 R C 0.198 176.495 176.300 -0.005 0.000 0.972 428 R CA -0.432 55.717 56.100 0.081 0.000 0.912 428 R CB 1.511 31.962 30.300 0.251 0.000 1.187 428 R HN 0.905 nan 8.270 nan 0.000 0.464 429 G N 1.800 110.407 108.800 -0.322 0.000 2.484 429 G HA2 -0.246 3.715 3.960 0.002 0.000 0.225 429 G HA3 -0.246 3.715 3.960 0.002 0.000 0.225 429 G C -0.859 173.756 174.900 -0.476 0.000 1.250 429 G CA -0.692 44.019 45.100 -0.648 0.000 0.926 429 G HN 0.506 nan 8.290 nan 0.000 0.581 430 R N 1.756 122.006 120.500 -0.416 0.000 2.590 430 R HA 0.349 4.690 4.340 0.002 0.000 0.274 430 R C -1.174 174.960 176.300 -0.276 0.000 1.061 430 R CA -0.571 55.328 56.100 -0.336 0.000 1.081 430 R CB 0.984 31.111 30.300 -0.289 0.000 0.984 430 R HN 0.426 nan 8.270 nan 0.000 0.448 431 P HA 0.028 nan 4.420 nan 0.000 0.252 431 P C 0.095 177.201 177.300 -0.323 0.000 1.218 431 P CA 0.474 63.412 63.100 -0.270 0.000 0.807 431 P CB 0.541 32.125 31.700 -0.193 0.000 1.072 432 K N 0.891 121.017 120.400 -0.457 0.000 2.148 432 K HA -0.012 4.309 4.320 0.002 0.000 0.204 432 K C 0.718 177.094 176.600 -0.373 0.000 1.050 432 K CA 0.963 56.933 56.287 -0.528 0.000 0.942 432 K CB -0.104 31.672 32.500 -1.206 0.000 0.724 432 K HN 0.407 nan 8.250 nan 0.000 0.446 433 E N 1.946 121.899 120.200 -0.411 0.000 2.546 433 E HA 0.021 4.372 4.350 0.002 0.000 0.227 433 E C -0.580 175.780 176.600 -0.400 0.000 1.009 433 E CA -0.223 55.991 56.400 -0.310 0.000 0.813 433 E CB 0.646 30.178 29.700 -0.280 0.000 1.269 433 E HN 0.157 nan 8.360 nan 0.000 0.432 434 D N 1.378 121.565 120.400 -0.354 0.000 2.328 434 D HA -0.062 4.579 4.640 0.002 0.000 0.226 434 D C 0.884 176.880 176.300 -0.507 0.000 1.066 434 D CA 0.065 53.798 54.000 -0.446 0.000 0.861 434 D CB 0.204 40.771 40.800 -0.388 0.000 0.912 434 D HN 0.123 nan 8.370 nan 0.000 0.521 435 K N 0.066 120.228 120.400 -0.395 0.000 2.365 435 K HA 0.040 4.361 4.320 0.002 0.000 0.199 435 K C 0.812 177.165 176.600 -0.411 0.000 1.045 435 K CA 0.508 56.593 56.287 -0.335 0.000 0.962 435 K CB 0.368 32.757 32.500 -0.185 0.000 0.759 435 K HN 0.257 nan 8.250 nan 0.000 0.469 436 V N -3.434 116.143 119.914 -0.562 0.000 2.850 436 V HA 0.288 4.410 4.120 0.002 0.000 0.315 436 V C -0.081 175.571 176.094 -0.738 0.000 1.064 436 V CA -1.032 60.890 62.300 -0.631 0.000 0.979 436 V CB 1.141 32.282 31.823 -1.136 0.000 1.039 436 V HN 0.179 nan 8.190 nan 0.000 0.452 437 W N 0.987 122.067 121.300 -0.366 0.000 3.278 437 W HA 0.351 5.012 4.660 0.002 0.000 0.308 437 W C 0.743 177.178 176.519 -0.140 0.000 1.253 437 W CA -0.532 56.691 57.345 -0.203 0.000 1.759 437 W CB 0.283 29.705 29.460 -0.063 0.000 1.093 437 W HN 0.785 nan 8.180 nan 0.000 0.648 438 W N -0.372 120.953 121.300 0.042 0.000 2.594 438 W HA 0.786 5.447 4.660 0.003 0.000 0.365 438 W C -0.732 175.719 176.519 -0.114 0.000 1.196 438 W CA -0.948 56.376 57.345 -0.034 0.000 1.258 438 W CB 0.191 29.617 29.460 -0.056 0.000 1.405 438 W HN -0.525 nan 8.180 nan 0.000 0.640 439 T N 1.265 116.034 114.554 0.359 0.000 2.991 439 T HA 0.399 4.750 4.350 0.002 0.000 0.303 439 T C -0.873 173.978 174.700 0.252 0.000 1.015 439 T CA -0.199 62.028 62.100 0.212 0.000 1.007 439 T CB 2.149 71.022 68.868 0.007 0.000 1.034 439 T HN 0.530 nan 8.240 nan 0.000 0.446 440 S N 2.100 117.952 115.700 0.253 0.000 3.121 440 S HA 0.812 5.284 4.470 0.002 0.000 0.324 440 S C -1.773 172.857 174.600 0.050 0.000 1.192 440 S CA -0.658 57.577 58.200 0.058 0.000 0.937 440 S CB 1.187 64.307 63.200 -0.133 0.000 1.336 440 S HN 0.971 nan 8.310 nan 0.000 0.664 441 N N -0.375 118.328 118.700 0.005 0.000 3.355 441 N HA 0.320 5.062 4.740 0.002 0.000 0.238 441 N C -1.517 174.011 175.510 0.031 0.000 1.466 441 N CA -0.266 52.807 53.050 0.038 0.000 0.882 441 N CB 0.970 39.475 38.487 0.031 0.000 1.406 441 N HN 0.725 nan 8.380 nan 0.000 0.500 442 S N -0.435 115.306 115.700 0.068 0.000 2.745 442 S HA 0.821 5.293 4.470 0.002 0.000 0.306 442 S C -0.610 174.029 174.600 0.065 0.000 1.137 442 S CA -0.768 57.479 58.200 0.078 0.000 0.900 442 S CB 1.408 64.671 63.200 0.104 0.000 1.176 442 S HN 0.549 nan 8.310 nan 0.000 0.520 443 I N 0.729 121.326 120.570 0.044 0.000 2.608 443 I HA 0.674 4.845 4.170 0.002 0.000 0.295 443 I C -1.142 174.961 176.117 -0.023 0.000 1.049 443 I CA -1.110 60.145 61.300 -0.076 0.000 1.063 443 I CB 2.097 39.807 38.000 -0.484 0.000 1.248 443 I HN 0.532 nan 8.210 nan 0.000 0.424 444 V N 5.021 124.920 119.914 -0.026 0.000 2.789 444 V HA 0.810 4.931 4.120 0.002 0.000 0.311 444 V C -0.748 175.284 176.094 -0.103 0.000 1.073 444 V CA -0.042 62.233 62.300 -0.040 0.000 0.921 444 V CB 2.233 34.055 31.823 -0.002 0.000 1.009 444 V HN 0.886 nan 8.190 nan 0.000 0.426 445 S N 7.614 123.239 115.700 -0.126 0.000 2.540 445 S HA 0.837 5.308 4.470 0.002 0.000 0.275 445 S C -1.085 173.352 174.600 -0.273 0.000 1.123 445 S CA -0.940 57.167 58.200 -0.156 0.000 0.907 445 S CB 2.002 65.333 63.200 0.218 0.000 1.081 445 S HN 0.704 nan 8.310 nan 0.000 0.476 446 M N 1.293 120.480 119.600 -0.689 0.000 2.727 446 M HA 0.667 5.149 4.480 0.002 0.000 0.300 446 M C -0.930 175.052 176.300 -0.530 0.000 1.246 446 M CA -0.460 54.494 55.300 -0.577 0.000 0.835 446 M CB 1.432 33.649 32.600 -0.638 0.000 1.755 446 M HN 0.849 nan 8.290 nan 0.000 0.473 447 c N 0.126 118.440 118.600 -0.477 0.000 3.080 447 c HA 0.694 5.265 4.570 0.002 0.000 0.307 447 c C 0.423 174.234 174.090 -0.465 0.000 1.311 447 c CA -0.793 55.259 56.329 -0.461 0.000 1.533 447 c CB 2.169 44.326 42.510 -0.588 0.000 1.970 447 c HN 1.004 nan 8.230 nan 0.000 0.467 448 S N 0.966 116.328 115.700 -0.563 0.000 2.603 448 S HA 0.625 5.096 4.470 0.002 0.000 0.268 448 S C -0.354 173.987 174.600 -0.432 0.000 1.317 448 S CA -0.251 57.404 58.200 -0.908 0.000 1.012 448 S CB 1.246 63.745 63.200 -1.169 0.000 0.926 448 S HN 0.952 nan 8.310 nan 0.000 0.539 449 S N -0.006 115.420 115.700 -0.456 0.000 2.536 449 S HA 0.512 4.984 4.470 0.002 0.000 0.287 449 S C 0.856 175.253 174.600 -0.339 0.000 1.101 449 S CA -0.178 57.887 58.200 -0.226 0.000 0.950 449 S CB 1.347 64.496 63.200 -0.086 0.000 1.056 449 S HN 0.987 nan 8.310 nan 0.000 0.481 450 T N 0.376 114.786 114.554 -0.240 0.000 3.113 450 T HA 0.200 4.552 4.350 0.002 0.000 0.256 450 T C 0.437 174.981 174.700 -0.260 0.000 1.131 450 T CA 0.216 62.166 62.100 -0.250 0.000 1.074 450 T CB -0.152 68.629 68.868 -0.145 0.000 0.944 450 T HN 0.493 nan 8.240 nan 0.000 0.516 451 E N 0.983 121.070 120.200 -0.189 0.000 2.342 451 E HA 0.366 4.717 4.350 0.002 0.000 0.257 451 E C -0.989 175.484 176.600 -0.211 0.000 1.150 451 E CA -0.850 55.501 56.400 -0.082 0.000 0.926 451 E CB 0.426 30.126 29.700 -0.000 0.000 1.074 451 E HN 0.377 nan 8.360 nan 0.000 0.449 452 F N 1.193 121.158 119.950 0.026 0.000 2.318 452 F HA 0.260 4.789 4.527 0.003 0.000 0.356 452 F C 0.209 176.048 175.800 0.066 0.000 1.109 452 F CA -0.345 57.687 58.000 0.055 0.000 1.234 452 F CB 0.120 39.158 39.000 0.063 0.000 1.545 452 F HN -0.014 nan 8.300 nan 0.000 0.534 453 L N 1.722 123.041 121.223 0.161 0.000 2.417 453 L HA 0.422 4.764 4.340 0.002 0.000 0.268 453 L C 1.225 178.205 176.870 0.183 0.000 1.158 453 L CA -0.610 54.323 54.840 0.155 0.000 0.819 453 L CB 0.460 42.603 42.059 0.140 0.000 1.112 453 L HN 0.556 nan 8.230 nan 0.000 0.458 454 G N 1.599 110.488 108.800 0.149 0.000 2.614 454 G HA2 0.254 4.216 3.960 0.002 0.000 0.239 454 G HA3 0.254 4.216 3.960 0.002 0.000 0.239 454 G C -0.472 174.543 174.900 0.191 0.000 1.240 454 G CA -0.410 44.774 45.100 0.139 0.000 0.842 454 G HN 0.735 nan 8.290 nan 0.000 0.584 455 Q N -0.558 119.364 119.800 0.202 0.000 2.301 455 Q HA 0.614 4.956 4.340 0.002 0.000 0.267 455 Q C -1.440 174.736 176.000 0.293 0.000 1.035 455 Q CA -1.084 54.891 55.803 0.286 0.000 0.856 455 Q CB 2.352 31.267 28.738 0.296 0.000 1.337 455 Q HN 0.514 nan 8.270 nan 0.000 0.450 456 W N 2.099 123.466 121.300 0.112 0.000 2.992 456 W HA 0.358 5.020 4.660 0.002 0.000 0.342 456 W C -1.559 174.849 176.519 -0.186 0.000 1.176 456 W CA -1.038 56.231 57.345 -0.127 0.000 1.118 456 W CB 1.807 31.040 29.460 -0.379 0.000 1.457 456 W HN 0.884 nan 8.180 nan 0.000 0.573 457 D N 0.487 120.719 120.400 -0.280 0.000 2.198 457 D HA 0.306 4.948 4.640 0.002 0.000 0.247 457 D C -1.275 174.577 176.300 -0.747 0.000 1.010 457 D CA -0.391 53.444 54.000 -0.275 0.000 0.880 457 D CB 1.513 42.235 40.800 -0.129 0.000 1.209 457 D HN 0.356 nan 8.370 nan 0.000 0.451 458 W N 1.904 123.146 121.300 -0.097 0.000 2.433 458 W HA 0.297 4.958 4.660 0.003 0.000 0.288 458 W C -2.263 174.219 176.519 -0.062 0.000 0.986 458 W CA -1.515 55.756 57.345 -0.124 0.000 1.680 458 W CB 1.347 30.795 29.460 -0.020 0.000 1.615 458 W HN 0.180 nan 8.180 nan 0.000 0.416 459 P HA 0.101 nan 4.420 nan 0.000 0.280 459 P C 0.549 177.914 177.300 0.108 0.000 1.272 459 P CA -0.106 63.034 63.100 0.068 0.000 0.819 459 P CB 1.879 33.571 31.700 -0.013 0.000 1.122 460 D N 0.462 120.938 120.400 0.127 0.000 2.106 460 D HA -0.141 4.501 4.640 0.002 0.000 0.191 460 D C 1.433 177.809 176.300 0.127 0.000 0.997 460 D CA 3.027 57.112 54.000 0.143 0.000 0.834 460 D CB -0.648 40.254 40.800 0.169 0.000 0.956 460 D HN 0.689 nan 8.370 nan 0.000 0.448 461 G N -1.039 107.824 108.800 0.105 0.000 2.195 461 G HA2 -0.127 3.834 3.960 0.002 0.000 0.224 461 G HA3 -0.127 3.834 3.960 0.002 0.000 0.224 461 G C 0.382 175.355 174.900 0.122 0.000 0.990 461 G CA 0.432 45.586 45.100 0.090 0.000 0.639 461 G HN 0.787 nan 8.290 nan 0.000 0.514 462 A N 0.347 123.270 122.820 0.171 0.000 2.340 462 A HA 0.681 5.003 4.320 0.002 0.000 0.268 462 A C 0.368 178.060 177.584 0.180 0.000 1.100 462 A CA -0.055 52.125 52.037 0.239 0.000 0.803 462 A CB 0.495 19.715 19.000 0.366 0.000 1.043 462 A HN 0.286 nan 8.150 nan 0.000 0.488 463 K N 2.800 123.271 120.400 0.118 0.000 2.281 463 K HA 0.259 4.581 4.320 0.002 0.000 0.272 463 K C 0.447 177.107 176.600 0.100 0.000 1.048 463 K CA -0.618 55.609 56.287 -0.100 0.000 0.898 463 K CB 1.037 33.117 32.500 -0.698 0.000 1.128 463 K HN 0.611 nan 8.250 nan 0.000 0.460 464 I N 3.120 123.792 120.570 0.171 0.000 2.248 464 I HA -0.326 3.846 4.170 0.002 0.000 0.248 464 I C 2.288 178.560 176.117 0.258 0.000 1.107 464 I CA 1.794 63.260 61.300 0.277 0.000 1.373 464 I CB -0.605 37.447 38.000 0.087 0.000 1.055 464 I HN 0.735 nan 8.210 nan 0.000 0.418 465 E N 0.524 120.768 120.200 0.073 0.000 2.147 465 E HA -0.290 4.061 4.350 0.002 0.000 0.199 465 E C 2.090 178.810 176.600 0.199 0.000 1.005 465 E CA 1.634 58.076 56.400 0.070 0.000 0.810 465 E CB -0.747 28.936 29.700 -0.029 0.000 0.736 465 E HN 0.397 nan 8.360 nan 0.000 0.460 466 Y N -0.123 120.242 120.300 0.107 0.000 2.333 466 Y HA -0.069 4.482 4.550 0.002 0.000 0.290 466 Y C 1.726 177.594 175.900 -0.053 0.000 1.144 466 Y CA 0.399 58.487 58.100 -0.019 0.000 1.228 466 Y CB -0.592 37.787 38.460 -0.134 0.000 0.985 466 Y HN 0.070 nan 8.280 nan 0.000 0.542 467 F N -0.762 119.364 119.950 0.294 0.000 2.797 467 F HA 0.082 4.610 4.527 0.002 0.000 0.302 467 F C 1.016 176.941 175.800 0.207 0.000 1.130 467 F CA -0.005 58.161 58.000 0.277 0.000 1.387 467 F CB -0.251 39.004 39.000 0.425 0.000 1.107 467 F HN -0.177 nan 8.300 nan 0.000 0.577 468 L N 0.000 121.400 121.223 0.295 0.000 2.949 468 L HA 0.000 4.341 4.340 0.002 0.000 0.249 468 L CA 0.000 54.956 54.840 0.193 0.000 0.813 468 L CB 0.000 42.136 42.059 0.128 0.000 0.961 468 L HN 0.000 nan 8.230 nan 0.000 0.502