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 2qwd_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 0.037 0.000 1.126 83 D N 0.246 120.645 120.400 -0.003 0.000 2.350 83 D HA 0.448 5.089 4.640 0.002 0.000 0.238 83 D C -0.656 175.679 176.300 0.058 0.000 0.989 83 D CA -0.484 53.492 54.000 -0.040 0.000 0.921 83 D CB 1.087 41.914 40.800 0.044 0.000 1.297 83 D HN -0.178 nan 8.370 nan 0.000 0.490 84 F N 1.307 121.341 119.950 0.141 0.000 2.529 84 F HA 0.079 4.608 4.527 0.003 0.000 0.365 84 F C 1.346 177.245 175.800 0.166 0.000 1.102 84 F CA -0.308 57.792 58.000 0.166 0.000 1.271 84 F CB -0.023 39.040 39.000 0.106 0.000 1.120 84 F HN 0.151 nan 8.300 nan 0.000 0.579 85 N N 2.724 121.699 118.700 0.459 0.000 2.518 85 N HA 0.111 4.853 4.740 0.002 0.000 0.266 85 N C -1.097 174.500 175.510 0.146 0.000 1.196 85 N CA -0.094 53.128 53.050 0.287 0.000 0.947 85 N CB 0.290 38.922 38.487 0.241 0.000 1.098 85 N HN 0.417 nan 8.380 nan 0.000 0.450 86 N N 2.744 121.506 118.700 0.102 0.000 2.284 86 N HA 0.280 5.022 4.740 0.002 0.000 0.300 86 N C -0.854 174.830 175.510 0.291 0.000 1.047 86 N CA -0.483 52.621 53.050 0.090 0.000 0.821 86 N CB 1.458 39.949 38.487 0.006 0.000 1.337 86 N HN 0.461 nan 8.380 nan 0.000 0.482 87 L N 1.797 123.337 121.223 0.529 0.000 2.382 87 L HA 0.117 4.459 4.340 0.002 0.000 0.259 87 L C 1.629 178.678 176.870 0.299 0.000 1.291 87 L CA -0.043 55.049 54.840 0.420 0.000 1.176 87 L CB -0.830 41.393 42.059 0.274 0.000 1.373 87 L HN 0.661 nan 8.230 nan 0.000 0.426 88 T N -2.569 112.110 114.554 0.209 0.000 3.065 88 T HA 0.119 4.470 4.350 0.002 0.000 0.252 88 T C 0.794 175.438 174.700 -0.093 0.000 1.099 88 T CA -0.043 62.096 62.100 0.064 0.000 1.063 88 T CB 0.191 69.089 68.868 0.050 0.000 0.948 88 T HN 0.330 nan 8.240 nan 0.000 0.506 89 K N 0.791 120.982 120.400 -0.348 0.000 2.123 89 K HA 0.657 4.978 4.320 0.002 0.000 0.248 89 K C 0.408 176.799 176.600 -0.349 0.000 0.969 89 K CA -0.987 54.975 56.287 -0.542 0.000 0.882 89 K CB 1.564 33.426 32.500 -1.063 0.000 1.080 89 K HN 0.219 nan 8.250 nan 0.000 0.441 90 G N 0.814 109.495 108.800 -0.199 0.000 2.511 90 G HA2 0.434 4.396 3.960 0.002 0.000 0.316 90 G HA3 0.434 4.396 3.960 0.002 0.000 0.316 90 G C -0.352 174.531 174.900 -0.028 0.000 1.210 90 G CA -0.935 44.142 45.100 -0.038 0.000 0.969 90 G HN 0.366 nan 8.290 nan 0.000 0.492 91 L N -0.457 120.805 121.223 0.064 0.000 2.452 91 L HA 0.193 4.535 4.340 0.002 0.000 0.267 91 L C 0.476 177.324 176.870 -0.037 0.000 1.188 91 L CA -0.720 54.144 54.840 0.040 0.000 0.821 91 L CB 0.589 42.675 42.059 0.045 0.000 1.102 91 L HN 0.365 nan 8.230 nan 0.000 0.470 92 c N 0.663 119.212 118.600 -0.084 0.000 2.595 92 c HA 0.181 4.753 4.570 0.002 0.000 0.384 92 c C 0.955 174.964 174.090 -0.135 0.000 1.289 92 c CA -0.560 55.702 56.329 -0.112 0.000 2.372 92 c CB 0.380 42.806 42.510 -0.140 0.000 2.593 92 c HN 0.695 nan 8.230 nan 0.000 0.639 93 T N 2.844 117.327 114.554 -0.119 0.000 2.834 93 T HA 0.249 4.600 4.350 0.002 0.000 0.298 93 T C -0.013 174.553 174.700 -0.223 0.000 0.966 93 T CA 0.364 62.400 62.100 -0.108 0.000 1.141 93 T CB -0.091 68.738 68.868 -0.065 0.000 0.905 93 T HN 0.371 nan 8.240 nan 0.000 0.535 94 I N 4.205 124.637 120.570 -0.230 0.000 2.287 94 I HA 0.236 4.408 4.170 0.002 0.000 0.290 94 I C 0.984 176.892 176.117 -0.348 0.000 1.069 94 I CA -0.233 60.748 61.300 -0.532 0.000 1.237 94 I CB 0.314 37.815 38.000 -0.831 0.000 1.418 94 I HN 0.709 nan 8.210 nan 0.000 0.481 95 N N 2.980 121.358 118.700 -0.537 0.000 2.322 95 N HA 0.062 4.804 4.740 0.002 0.000 0.181 95 N C -0.043 175.107 175.510 -0.600 0.000 1.088 95 N CA -0.004 52.645 53.050 -0.668 0.000 0.885 95 N CB 0.502 38.198 38.487 -1.318 0.000 1.013 95 N HN 0.719 nan 8.380 nan 0.000 0.472 96 S N -1.313 113.952 115.700 -0.725 0.000 2.660 96 S HA 0.397 4.869 4.470 0.002 0.000 0.264 96 S C -2.321 171.709 174.600 -0.950 0.000 1.131 96 S CA -1.131 56.719 58.200 -0.582 0.000 0.846 96 S CB 0.803 63.908 63.200 -0.159 0.000 1.151 96 S HN 0.167 nan 8.310 nan 0.000 0.486 97 W N 1.904 123.110 121.300 -0.158 0.000 2.739 97 W HA 0.659 5.320 4.660 0.002 0.000 0.331 97 W C 0.176 176.689 176.519 -0.010 0.000 1.049 97 W CA -0.384 56.882 57.345 -0.132 0.000 1.234 97 W CB 1.271 30.713 29.460 -0.029 0.000 1.404 97 W HN 0.890 nan 8.180 nan 0.000 0.477 98 H N 1.151 120.300 119.070 0.131 0.000 2.567 98 H HA 0.590 5.147 4.556 0.002 0.000 0.345 98 H C -0.612 174.772 175.328 0.093 0.000 1.169 98 H CA -1.175 54.948 56.048 0.126 0.000 1.227 98 H CB 1.945 31.744 29.762 0.062 0.000 1.607 98 H HN 0.447 nan 8.280 nan 0.000 0.534 99 I N 2.634 123.307 120.570 0.170 0.000 2.556 99 I HA -0.080 4.092 4.170 0.002 0.000 0.284 99 I C 0.027 176.213 176.117 0.116 0.000 1.114 99 I CA 0.136 61.373 61.300 -0.105 0.000 1.418 99 I CB -0.090 37.715 38.000 -0.327 0.000 1.394 99 I HN 0.640 nan 8.210 nan 0.000 0.552 100 Y N 6.939 127.150 120.300 -0.149 0.000 2.576 100 Y HA 0.580 5.131 4.550 0.002 0.000 0.282 100 Y C 0.820 176.728 175.900 0.014 0.000 1.139 100 Y CA 0.736 58.833 58.100 -0.005 0.000 1.265 100 Y CB 0.126 38.575 38.460 -0.019 0.000 1.376 100 Y HN 0.509 nan 8.280 nan 0.000 0.511 101 G N 0.486 109.295 108.800 0.016 0.000 2.718 101 G HA2 0.511 4.472 3.960 0.002 0.000 0.295 101 G HA3 0.511 4.472 3.960 0.002 0.000 0.295 101 G C -2.008 172.986 174.900 0.157 0.000 1.421 101 G CA -0.876 44.237 45.100 0.021 0.000 0.902 101 G HN 0.017 nan 8.290 nan 0.000 0.501 102 K N 0.485 120.992 120.400 0.177 0.000 2.575 102 K HA 0.264 4.585 4.320 0.002 0.000 0.255 102 K C -0.674 176.076 176.600 0.250 0.000 0.953 102 K CA -0.560 55.843 56.287 0.193 0.000 0.840 102 K CB 1.745 34.291 32.500 0.078 0.000 1.303 102 K HN 0.554 nan 8.250 nan 0.000 0.438 103 D N 2.542 123.154 120.400 0.353 0.000 2.389 103 D HA -0.023 4.619 4.640 0.002 0.000 0.206 103 D C -0.197 176.217 176.300 0.189 0.000 1.055 103 D CA 0.096 54.278 54.000 0.304 0.000 0.856 103 D CB 0.076 41.180 40.800 0.506 0.000 0.957 103 D HN 0.627 nan 8.370 nan 0.000 0.509 104 N N 0.411 119.213 118.700 0.170 0.000 2.721 104 N HA -0.239 4.502 4.740 0.002 0.000 0.249 104 N C 1.106 176.682 175.510 0.110 0.000 1.072 104 N CA 0.716 53.847 53.050 0.136 0.000 0.710 104 N CB -1.131 37.431 38.487 0.125 0.000 0.993 104 N HN 0.460 nan 8.380 nan 0.000 0.547 105 A N 0.026 122.906 122.820 0.099 0.000 1.892 105 A HA -0.158 4.163 4.320 0.002 0.000 0.218 105 A C 2.214 179.813 177.584 0.024 0.000 1.188 105 A CA 2.151 54.208 52.037 0.033 0.000 0.631 105 A CB -0.410 18.588 19.000 -0.004 0.000 0.822 105 A HN 0.223 nan 8.150 nan 0.000 0.447 106 V N -0.350 119.598 119.914 0.057 0.000 2.358 106 V HA -0.246 3.876 4.120 0.002 0.000 0.246 106 V C 2.583 178.828 176.094 0.253 0.000 1.047 106 V CA 2.153 64.510 62.300 0.095 0.000 1.035 106 V CB -0.887 30.995 31.823 0.097 0.000 0.658 106 V HN 0.504 nan 8.190 nan 0.000 0.452 107 R N -0.066 120.558 120.500 0.206 0.000 2.070 107 R HA -0.103 4.239 4.340 0.002 0.000 0.232 107 R C 2.302 178.682 176.300 0.134 0.000 1.138 107 R CA 1.987 58.208 56.100 0.201 0.000 0.936 107 R CB -0.489 29.902 30.300 0.153 0.000 0.839 107 R HN 0.409 nan 8.270 nan 0.000 0.429 108 I N -0.099 120.525 120.570 0.090 0.000 2.286 108 I HA -0.183 3.989 4.170 0.002 0.000 0.248 108 I C 2.358 178.489 176.117 0.023 0.000 1.115 108 I CA 1.467 62.793 61.300 0.043 0.000 1.392 108 I CB -0.521 37.496 38.000 0.029 0.000 1.065 108 I HN 0.361 nan 8.210 nan 0.000 0.418 109 G N -0.076 108.747 108.800 0.039 0.000 2.625 109 G HA2 -0.212 3.749 3.960 0.002 0.000 0.214 109 G HA3 -0.212 3.749 3.960 0.002 0.000 0.214 109 G C 1.528 176.472 174.900 0.073 0.000 1.132 109 G CA 0.153 45.263 45.100 0.017 0.000 0.782 109 G HN 0.333 nan 8.290 nan 0.000 0.538 110 E N 0.830 121.072 120.200 0.071 0.000 2.268 110 E HA -0.131 4.220 4.350 0.002 0.000 0.195 110 E C 0.309 176.801 176.600 -0.181 0.000 0.995 110 E CA 0.998 57.257 56.400 -0.234 0.000 0.836 110 E CB 0.078 29.494 29.700 -0.473 0.000 0.763 110 E HN 0.413 nan 8.360 nan 0.000 0.491 111 D N -0.210 120.135 120.400 -0.092 0.000 2.940 111 D HA 0.114 4.756 4.640 0.002 0.000 0.366 111 D C -1.469 174.807 176.300 -0.040 0.000 1.446 111 D CA -0.064 53.889 54.000 -0.077 0.000 0.780 111 D CB 0.186 40.928 40.800 -0.096 0.000 1.206 111 D HN 0.050 nan 8.370 nan 0.000 0.454 112 S N -1.239 114.442 115.700 -0.031 0.000 2.595 112 S HA 0.312 4.783 4.470 0.002 0.000 0.270 112 S C -1.164 173.409 174.600 -0.044 0.000 1.145 112 S CA -1.052 57.138 58.200 -0.017 0.000 0.825 112 S CB 1.036 64.231 63.200 -0.009 0.000 1.107 112 S HN -0.119 nan 8.310 nan 0.000 0.461 113 D N 1.607 121.980 120.400 -0.046 0.000 2.671 113 D HA 0.303 4.944 4.640 0.002 0.000 0.228 113 D C -0.283 175.867 176.300 -0.250 0.000 1.102 113 D CA 0.200 54.109 54.000 -0.152 0.000 1.044 113 D CB -0.148 40.534 40.800 -0.197 0.000 1.113 113 D HN 0.383 nan 8.370 nan 0.000 0.480 114 V N 1.898 121.689 119.914 -0.205 0.000 2.407 114 V HA 0.188 4.310 4.120 0.002 0.000 0.278 114 V C 0.842 176.771 176.094 -0.275 0.000 1.037 114 V CA -0.828 61.319 62.300 -0.254 0.000 0.900 114 V CB 1.459 33.159 31.823 -0.205 0.000 0.983 114 V HN 0.217 nan 8.190 nan 0.000 0.459 115 L N 4.658 125.686 121.223 -0.325 0.000 2.461 115 L HA 0.257 4.599 4.340 0.002 0.000 0.272 115 L C 0.083 176.792 176.870 -0.268 0.000 1.197 115 L CA -0.167 54.503 54.840 -0.283 0.000 0.836 115 L CB 0.831 42.712 42.059 -0.297 0.000 1.105 115 L HN 0.345 nan 8.230 nan 0.000 0.477 116 V N 1.753 121.540 119.914 -0.211 0.000 2.583 116 V HA 0.346 4.467 4.120 0.002 0.000 0.287 116 V C 0.539 176.552 176.094 -0.134 0.000 1.051 116 V CA -0.030 62.156 62.300 -0.191 0.000 1.010 116 V CB 1.123 32.865 31.823 -0.135 0.000 0.988 116 V HN 1.024 nan 8.190 nan 0.000 0.478 117 T N 3.414 117.900 114.554 -0.114 0.000 2.696 117 T HA 0.823 5.174 4.350 0.002 0.000 0.291 117 T C -0.613 174.072 174.700 -0.025 0.000 1.095 117 T CA -0.998 61.065 62.100 -0.061 0.000 1.026 117 T CB 2.553 71.380 68.868 -0.068 0.000 1.390 117 T HN 0.587 nan 8.240 nan 0.000 0.513 118 R N -0.730 119.770 120.500 0.000 0.000 2.780 118 R HA 0.364 4.705 4.340 0.002 0.000 0.280 118 R C -1.396 174.912 176.300 0.014 0.000 1.016 118 R CA -0.720 55.369 56.100 -0.019 0.000 0.854 118 R CB 0.958 31.221 30.300 -0.062 0.000 1.293 118 R HN 0.914 nan 8.270 nan 0.000 0.483 119 E N -0.210 119.975 120.200 -0.026 0.000 2.271 119 E HA -0.151 4.200 4.350 0.002 0.000 0.223 119 E C -2.510 174.206 176.600 0.193 0.000 1.223 119 E CA 0.719 57.180 56.400 0.103 0.000 0.704 119 E CB -1.098 28.688 29.700 0.143 0.000 1.194 119 E HN 0.268 nan 8.360 nan 0.000 0.375 120 P HA 0.377 nan 4.420 nan 0.000 0.279 120 P C -0.573 176.527 177.300 -0.335 0.000 1.276 120 P CA -0.258 62.799 63.100 -0.072 0.000 0.801 120 P CB 0.804 32.426 31.700 -0.130 0.000 1.127 121 Y N -3.259 116.557 120.300 -0.806 0.000 2.895 121 Y HA 0.649 5.201 4.550 0.002 0.000 0.339 121 Y C -1.716 173.699 175.900 -0.807 0.000 1.363 121 Y CA -1.302 56.026 58.100 -1.287 0.000 1.085 121 Y CB 0.072 38.158 38.460 -0.623 0.000 1.500 121 Y HN 0.130 nan 8.280 nan 0.000 0.442 122 V N 0.712 120.313 119.914 -0.522 0.000 2.914 122 V HA 0.845 4.967 4.120 0.002 0.000 0.314 122 V C -0.745 175.121 176.094 -0.381 0.000 1.084 122 V CA -0.475 61.469 62.300 -0.595 0.000 0.963 122 V CB 1.617 32.657 31.823 -1.305 0.000 1.025 122 V HN 0.890 nan 8.190 nan 0.000 0.432 123 S N 1.160 116.759 115.700 -0.169 0.000 2.543 123 S HA 0.581 5.052 4.470 0.002 0.000 0.273 123 S C -1.068 173.621 174.600 0.149 0.000 1.152 123 S CA -0.379 57.809 58.200 -0.020 0.000 0.910 123 S CB 1.280 64.287 63.200 -0.322 0.000 1.105 123 S HN 0.858 nan 8.310 nan 0.000 0.465 124 c N 3.031 121.779 118.600 0.246 0.000 2.391 124 c HA 0.780 5.352 4.570 0.002 0.000 0.339 124 c C -0.094 174.014 174.090 0.030 0.000 1.205 124 c CA -0.629 55.835 56.329 0.224 0.000 1.937 124 c CB 0.852 43.598 42.510 0.393 0.000 2.341 124 c HN 0.870 nan 8.230 nan 0.000 0.516 125 D N 1.115 121.364 120.400 -0.251 0.000 2.392 125 D HA 0.382 5.024 4.640 0.002 0.000 0.246 125 D C -1.795 173.891 176.300 -1.025 0.000 1.013 125 D CA -1.685 51.834 54.000 -0.801 0.000 0.993 125 D CB 0.800 41.337 40.800 -0.439 0.000 1.219 125 D HN 0.128 nan 8.370 nan 0.000 0.538 126 P HA -0.084 nan 4.420 nan 0.000 0.219 126 P C 0.317 177.393 177.300 -0.373 0.000 1.146 126 P CA 1.175 63.627 63.100 -1.079 0.000 0.808 126 P CB 0.246 31.373 31.700 -0.955 0.000 0.779 127 D N -2.554 117.658 120.400 -0.314 0.000 2.433 127 D HA 0.091 4.732 4.640 0.002 0.000 0.211 127 D C 0.302 176.543 176.300 -0.098 0.000 1.114 127 D CA 0.151 54.063 54.000 -0.146 0.000 0.837 127 D CB 0.465 41.190 40.800 -0.126 0.000 0.984 127 D HN 0.170 nan 8.370 nan 0.000 0.505 128 E N -0.752 119.381 120.200 -0.111 0.000 2.388 128 E HA 0.387 4.738 4.350 0.002 0.000 0.280 128 E C -1.846 174.735 176.600 -0.032 0.000 1.019 128 E CA -0.753 55.606 56.400 -0.068 0.000 0.806 128 E CB 1.950 31.595 29.700 -0.092 0.000 1.246 128 E HN 0.023 nan 8.360 nan 0.000 0.443 129 c N 2.398 120.998 118.600 -0.000 0.000 2.417 129 c HA 0.690 5.261 4.570 0.002 0.000 0.324 129 c C -0.248 173.798 174.090 -0.072 0.000 1.240 129 c CA -0.537 55.827 56.329 0.057 0.000 1.632 129 c CB 0.603 43.248 42.510 0.226 0.000 2.241 129 c HN 0.621 nan 8.230 nan 0.000 0.499 130 R N 1.256 121.718 120.500 -0.063 0.000 2.837 130 R HA 0.650 4.991 4.340 0.002 0.000 0.271 130 R C -1.284 174.874 176.300 -0.238 0.000 0.993 130 R CA -0.643 55.297 56.100 -0.266 0.000 0.931 130 R CB 1.393 31.469 30.300 -0.373 0.000 1.206 130 R HN 0.443 nan 8.270 nan 0.000 0.474 131 F N 1.317 120.720 119.950 -0.910 0.000 2.384 131 F HA 0.386 4.915 4.527 0.003 0.000 0.338 131 F C -0.091 174.724 175.800 -1.643 0.000 1.103 131 F CA -0.747 56.524 58.000 -1.215 0.000 1.157 131 F CB 0.568 38.625 39.000 -1.571 0.000 1.167 131 F HN 0.312 nan 8.300 nan 0.000 0.529 132 Y N 0.170 119.784 120.300 -1.143 0.000 2.576 132 Y HA 0.748 5.299 4.550 0.002 0.000 0.346 132 Y C -0.108 175.429 175.900 -0.605 0.000 1.018 132 Y CA -1.127 56.401 58.100 -0.953 0.000 1.050 132 Y CB 2.043 39.658 38.460 -1.409 0.000 1.280 132 Y HN 0.698 nan 8.280 nan 0.000 0.474 133 A N 0.860 123.666 122.820 -0.024 0.000 2.490 133 A HA 0.627 4.948 4.320 0.002 0.000 0.292 133 A C -2.418 175.249 177.584 0.138 0.000 1.047 133 A CA -0.889 51.226 52.037 0.129 0.000 0.632 133 A CB 0.778 19.951 19.000 0.289 0.000 1.323 133 A HN 0.628 nan 8.150 nan 0.000 0.448 134 L N 2.040 123.336 121.223 0.122 0.000 2.264 134 L HA 0.456 4.798 4.340 0.002 0.000 0.287 134 L C 0.897 177.800 176.870 0.055 0.000 1.039 134 L CA -0.376 54.523 54.840 0.099 0.000 0.829 134 L CB 1.328 43.464 42.059 0.127 0.000 1.211 134 L HN 0.781 nan 8.230 nan 0.000 0.427 135 S N 1.892 117.607 115.700 0.024 0.000 2.584 135 S HA 0.071 4.543 4.470 0.002 0.000 0.270 135 S C 0.791 175.401 174.600 0.018 0.000 1.346 135 S CA -0.202 57.986 58.200 -0.020 0.000 1.018 135 S CB 0.847 64.016 63.200 -0.052 0.000 0.899 135 S HN 0.619 nan 8.310 nan 0.000 0.542 136 Q N 1.438 121.241 119.800 0.005 0.000 2.219 136 Q HA 0.194 4.536 4.340 0.002 0.000 0.209 136 Q C 1.046 177.090 176.000 0.072 0.000 0.854 136 Q CA 0.591 56.428 55.803 0.057 0.000 0.960 136 Q CB 0.513 29.281 28.738 0.051 0.000 1.116 136 Q HN 1.156 nan 8.270 nan 0.000 0.500 137 G N 1.976 110.788 108.800 0.020 0.000 2.272 137 G HA2 -0.251 3.710 3.960 0.002 0.000 0.280 137 G HA3 -0.251 3.710 3.960 0.002 0.000 0.280 137 G C 0.036 174.899 174.900 -0.061 0.000 1.067 137 G CA 1.057 46.156 45.100 -0.001 0.000 0.902 137 G HN 0.354 nan 8.290 nan 0.000 0.500 138 T N -1.432 113.080 114.554 -0.070 0.000 2.831 138 T HA 0.657 5.009 4.350 0.002 0.000 0.333 138 T C 0.272 174.913 174.700 -0.099 0.000 1.684 138 T CA 0.859 62.919 62.100 -0.066 0.000 1.049 138 T CB 0.923 69.797 68.868 0.011 0.000 1.518 138 T HN 1.353 nan 8.240 nan 0.000 0.491 139 T N 1.343 115.837 114.554 -0.100 0.000 2.874 139 T HA 0.531 4.883 4.350 0.002 0.000 0.281 139 T C 1.923 176.525 174.700 -0.163 0.000 0.994 139 T CA -0.698 61.315 62.100 -0.145 0.000 1.015 139 T CB 0.447 69.239 68.868 -0.126 0.000 1.028 139 T HN 0.545 nan 8.240 nan 0.000 0.523 140 I N 0.044 120.466 120.570 -0.247 0.000 2.252 140 I HA -0.095 4.077 4.170 0.002 0.000 0.245 140 I C 2.804 178.765 176.117 -0.260 0.000 1.102 140 I CA 0.877 61.914 61.300 -0.439 0.000 1.385 140 I CB -0.364 37.281 38.000 -0.592 0.000 1.064 140 I HN 0.465 nan 8.210 nan 0.000 0.414 141 R N 1.446 121.903 120.500 -0.070 0.000 2.236 141 R HA 0.109 4.451 4.340 0.002 0.000 0.208 141 R C 1.027 177.347 176.300 0.033 0.000 1.036 141 R CA 0.258 56.386 56.100 0.046 0.000 1.001 141 R CB -0.915 29.412 30.300 0.044 0.000 0.896 141 R HN 0.341 nan 8.270 nan 0.000 0.464 142 G N 0.717 109.516 108.800 -0.002 0.000 2.554 142 G HA2 -0.035 3.926 3.960 0.002 0.000 0.238 142 G HA3 -0.035 3.926 3.960 0.002 0.000 0.238 142 G C 0.517 175.427 174.900 0.017 0.000 1.259 142 G CA -0.394 44.717 45.100 0.018 0.000 0.843 142 G HN 0.122 nan 8.290 nan 0.000 0.582 143 K N 0.041 120.416 120.400 -0.041 0.000 2.209 143 K HA -0.087 4.235 4.320 0.002 0.000 0.204 143 K C 1.644 178.138 176.600 -0.177 0.000 1.048 143 K CA 0.885 57.098 56.287 -0.124 0.000 0.940 143 K CB -0.026 32.345 32.500 -0.216 0.000 0.729 143 K HN 0.585 nan 8.250 nan 0.000 0.451 144 H N 0.040 119.095 119.070 -0.024 0.000 2.563 144 H HA 0.001 4.558 4.556 0.003 0.000 0.272 144 H C 1.993 177.326 175.328 0.008 0.000 1.005 144 H CA 1.091 57.120 56.048 -0.032 0.000 1.171 144 H CB 0.124 29.841 29.762 -0.074 0.000 1.351 144 H HN 0.253 nan 8.280 nan 0.000 0.602 145 S N 0.370 116.136 115.700 0.109 0.000 2.481 145 S HA -0.117 4.355 4.470 0.002 0.000 0.231 145 S C 1.097 175.827 174.600 0.217 0.000 0.996 145 S CA -0.110 58.169 58.200 0.133 0.000 0.942 145 S CB -0.239 63.005 63.200 0.073 0.000 0.768 145 S HN 0.196 nan 8.310 nan 0.000 0.520 146 N N 2.002 120.796 118.700 0.158 0.000 2.452 146 N HA 0.346 5.088 4.740 0.002 0.000 0.266 146 N C 1.016 176.603 175.510 0.127 0.000 1.209 146 N CA 1.260 54.398 53.050 0.147 0.000 0.929 146 N CB 0.174 38.628 38.487 -0.055 0.000 1.063 146 N HN 0.500 nan 8.380 nan 0.000 0.472 147 G N 2.075 110.971 108.800 0.160 0.000 2.179 147 G HA2 -0.288 3.673 3.960 0.002 0.000 0.220 147 G HA3 -0.288 3.673 3.960 0.002 0.000 0.220 147 G C 0.779 175.693 174.900 0.023 0.000 0.990 147 G CA 0.489 45.644 45.100 0.092 0.000 0.646 147 G HN 0.752 nan 8.290 nan 0.000 0.517 148 T N -0.688 113.916 114.554 0.084 0.000 3.228 148 T HA 0.227 4.579 4.350 0.002 0.000 0.261 148 T C 2.125 176.823 174.700 -0.004 0.000 1.171 148 T CA 0.978 63.122 62.100 0.074 0.000 1.056 148 T CB 0.055 68.989 68.868 0.110 0.000 0.938 148 T HN 0.626 nan 8.240 nan 0.000 0.539 149 I N 0.561 121.054 120.570 -0.128 0.000 2.493 149 I HA -0.064 4.107 4.170 0.002 0.000 0.254 149 I C 0.571 176.593 176.117 -0.158 0.000 1.160 149 I CA 0.508 61.704 61.300 -0.174 0.000 1.445 149 I CB -0.122 37.730 38.000 -0.247 0.000 1.086 149 I HN 0.285 nan 8.210 nan 0.000 0.433 150 H N 1.850 120.932 119.070 0.019 0.000 2.897 150 H HA -0.004 4.554 4.556 0.002 0.000 0.347 150 H C 0.555 175.868 175.328 -0.025 0.000 1.068 150 H CA 0.224 56.267 56.048 -0.009 0.000 1.426 150 H CB 0.640 30.402 29.762 -0.000 0.000 1.410 150 H HN 0.271 nan 8.280 nan 0.000 0.597 151 D N 2.101 122.543 120.400 0.071 0.000 2.183 151 D HA -0.022 4.620 4.640 0.002 0.000 0.205 151 D C 0.205 176.458 176.300 -0.078 0.000 0.962 151 D CA 1.053 55.042 54.000 -0.017 0.000 0.849 151 D CB 0.660 41.418 40.800 -0.069 0.000 0.978 151 D HN 0.427 nan 8.370 nan 0.000 0.488 152 R N 0.382 120.755 120.500 -0.213 0.000 2.483 152 R HA 0.420 4.761 4.340 0.002 0.000 0.303 152 R C -0.608 175.566 176.300 -0.210 0.000 0.987 152 R CA -0.336 55.518 56.100 -0.411 0.000 0.881 152 R CB 2.128 31.694 30.300 -1.224 0.000 1.177 152 R HN -0.033 nan 8.270 nan 0.000 0.451 153 S N 1.203 116.882 115.700 -0.035 0.000 2.685 153 S HA 0.202 4.674 4.470 0.002 0.000 0.282 153 S C 0.197 174.679 174.600 -0.196 0.000 1.159 153 S CA -0.963 57.147 58.200 -0.151 0.000 0.833 153 S CB 1.960 65.079 63.200 -0.135 0.000 1.151 153 S HN 0.489 nan 8.310 nan 0.000 0.485 154 Q N -0.418 119.034 119.800 -0.580 0.000 2.482 154 Q HA 0.217 4.558 4.340 0.002 0.000 0.209 154 Q C -0.223 175.480 176.000 -0.495 0.000 0.961 154 Q CA 0.882 56.396 55.803 -0.482 0.000 0.945 154 Q CB -0.455 28.015 28.738 -0.445 0.000 1.012 154 Q HN 0.757 nan 8.270 nan 0.000 0.515 155 Y N -0.595 119.743 120.300 0.064 0.000 2.524 155 Y HA 0.301 4.852 4.550 0.002 0.000 0.266 155 Y C 0.228 176.145 175.900 0.028 0.000 1.180 155 Y CA -0.541 57.575 58.100 0.025 0.000 1.244 155 Y CB 0.099 38.559 38.460 0.000 0.000 1.125 155 Y HN -0.112 nan 8.280 nan 0.000 0.524 156 R N 1.062 121.615 120.500 0.087 0.000 2.573 156 R HA 0.844 5.185 4.340 0.002 0.000 0.272 156 R C -0.566 175.764 176.300 0.049 0.000 1.009 156 R CA -0.657 55.498 56.100 0.091 0.000 1.059 156 R CB 1.469 31.852 30.300 0.137 0.000 1.112 156 R HN 0.131 nan 8.270 nan 0.000 0.517 157 A N 1.544 124.383 122.820 0.031 0.000 2.594 157 A HA 0.338 4.660 4.320 0.002 0.000 0.296 157 A C -1.683 175.900 177.584 -0.002 0.000 1.061 157 A CA -0.782 51.250 52.037 -0.010 0.000 0.689 157 A CB 1.375 20.353 19.000 -0.036 0.000 1.280 157 A HN 0.548 nan 8.150 nan 0.000 0.406 158 L N 2.998 124.208 121.223 -0.022 0.000 2.360 158 L HA 0.712 5.053 4.340 0.002 0.000 0.276 158 L C -0.247 176.610 176.870 -0.023 0.000 1.121 158 L CA 0.217 55.065 54.840 0.014 0.000 0.845 158 L CB -0.056 42.019 42.059 0.027 0.000 1.143 158 L HN 0.594 nan 8.230 nan 0.000 0.452 159 I N 1.948 122.528 120.570 0.016 0.000 2.892 159 I HA 0.876 5.048 4.170 0.002 0.000 0.306 159 I C -0.428 175.661 176.117 -0.047 0.000 1.078 159 I CA -0.613 60.688 61.300 0.001 0.000 1.032 159 I CB 2.207 40.231 38.000 0.040 0.000 1.229 159 I HN 0.661 nan 8.210 nan 0.000 0.435 160 S N 2.379 117.969 115.700 -0.184 0.000 2.599 160 S HA 0.891 5.362 4.470 0.002 0.000 0.287 160 S C -1.364 173.162 174.600 -0.124 0.000 1.105 160 S CA -0.575 57.259 58.200 -0.610 0.000 0.899 160 S CB 1.650 64.099 63.200 -1.252 0.000 1.100 160 S HN 1.085 nan 8.310 nan 0.000 0.482 161 W N -1.304 119.766 121.300 -0.383 0.000 3.066 161 W HA 0.707 5.369 4.660 0.003 0.000 0.330 161 W C -3.669 172.696 176.519 -0.255 0.000 1.253 161 W CA -2.108 55.085 57.345 -0.253 0.000 1.187 161 W CB -0.339 29.011 29.460 -0.183 0.000 1.434 161 W HN 0.512 nan 8.180 nan 0.000 0.572 162 P HA 0.028 nan 4.420 nan 0.000 0.266 162 P C -0.103 176.931 177.300 -0.443 0.000 1.195 162 P CA 0.029 62.989 63.100 -0.234 0.000 0.768 162 P CB 0.486 32.117 31.700 -0.115 0.000 0.838 163 L N 3.674 124.549 121.223 -0.581 0.000 2.640 163 L HA -0.122 4.220 4.340 0.002 0.000 0.280 163 L C 0.735 177.085 176.870 -0.867 0.000 1.229 163 L CA 1.509 55.775 54.840 -0.957 0.000 0.919 163 L CB -0.864 40.809 42.059 -0.644 0.000 1.168 163 L HN 0.547 nan 8.230 nan 0.000 0.496 164 S N 1.122 116.005 115.700 -1.361 0.000 2.929 164 S HA -0.209 4.263 4.470 0.002 0.000 0.271 164 S C 0.720 175.237 174.600 -0.139 0.000 1.295 164 S CA 1.204 59.078 58.200 -0.542 0.000 1.277 164 S CB -1.358 61.649 63.200 -0.321 0.000 1.557 164 S HN 0.785 nan 8.310 nan 0.000 0.666 165 S N 2.287 117.939 115.700 -0.080 0.000 2.645 165 S HA 0.552 5.024 4.470 0.002 0.000 0.266 165 S C -2.086 172.684 174.600 0.283 0.000 1.258 165 S CA -0.957 57.304 58.200 0.101 0.000 0.990 165 S CB 0.898 64.168 63.200 0.115 0.000 0.967 165 S HN 0.277 nan 8.310 nan 0.000 0.556 166 P HA 0.315 nan 4.420 nan 0.000 0.282 166 P C -2.887 174.027 177.300 -0.643 0.000 1.259 166 P CA -2.336 60.705 63.100 -0.099 0.000 0.826 166 P CB -0.079 31.564 31.700 -0.095 0.000 1.064 167 P HA 0.053 nan 4.420 nan 0.000 0.271 167 P C 0.020 176.884 177.300 -0.727 0.000 1.380 167 P CA 0.384 62.538 63.100 -1.575 0.000 0.992 167 P CB -0.508 29.993 31.700 -1.998 0.000 1.230 168 T N -1.073 113.177 114.554 -0.508 0.000 2.944 168 T HA 0.205 4.557 4.350 0.002 0.000 0.284 168 T C 1.086 175.535 174.700 -0.419 0.000 1.010 168 T CA -0.737 61.129 62.100 -0.389 0.000 1.025 168 T CB 0.706 69.420 68.868 -0.257 0.000 1.079 168 T HN -0.037 nan 8.240 nan 0.000 0.516 169 V N 2.917 122.480 119.914 -0.585 0.000 3.494 169 V HA -0.122 3.999 4.120 0.002 0.000 0.272 169 V C 2.192 177.991 176.094 -0.493 0.000 1.233 169 V CA 1.277 63.209 62.300 -0.612 0.000 1.205 169 V CB -2.821 28.505 31.823 -0.828 0.000 0.958 169 V HN 1.068 nan 8.190 nan 0.000 0.495 170 N N -0.399 118.305 118.700 0.006 0.000 2.645 170 N HA -0.232 4.509 4.740 0.002 0.000 0.214 170 N C 0.503 176.013 175.510 0.000 0.000 1.045 170 N CA 0.800 53.856 53.050 0.011 0.000 0.967 170 N CB -0.284 38.215 38.487 0.020 0.000 0.968 170 N HN 0.507 nan 8.380 nan 0.000 0.470 171 S N 0.304 115.969 115.700 -0.058 0.000 2.513 171 S HA 0.178 4.649 4.470 0.002 0.000 0.276 171 S C -0.079 174.499 174.600 -0.037 0.000 1.254 171 S CA -0.870 57.310 58.200 -0.032 0.000 1.053 171 S CB 1.597 64.716 63.200 -0.134 0.000 0.958 171 S HN 0.288 nan 8.310 nan 0.000 0.491 172 R N 2.973 123.452 120.500 -0.034 0.000 2.295 172 R HA 0.397 4.739 4.340 0.002 0.000 0.324 172 R C -1.276 174.966 176.300 -0.098 0.000 0.968 172 R CA -0.453 55.603 56.100 -0.072 0.000 0.837 172 R CB 0.653 30.899 30.300 -0.089 0.000 1.133 172 R HN 0.458 nan 8.270 nan 0.000 0.450 173 V N 5.531 125.380 119.914 -0.108 0.000 2.470 173 V HA 0.035 4.157 4.120 0.002 0.000 0.276 173 V C 1.018 176.981 176.094 -0.219 0.000 1.040 173 V CA 0.004 62.219 62.300 -0.142 0.000 1.008 173 V CB 1.370 33.112 31.823 -0.135 0.000 0.990 173 V HN 0.835 nan 8.190 nan 0.000 0.477 174 E N 2.835 122.893 120.200 -0.236 0.000 2.140 174 E HA 0.073 4.425 4.350 0.002 0.000 0.191 174 E C 0.485 176.676 176.600 -0.682 0.000 0.973 174 E CA 0.927 57.128 56.400 -0.331 0.000 0.829 174 E CB 0.310 29.918 29.700 -0.154 0.000 0.781 174 E HN 0.927 nan 8.360 nan 0.000 0.466 175 c N -1.071 117.204 118.600 -0.542 0.000 3.197 175 c HA 0.462 5.033 4.570 0.002 0.000 0.343 175 c C -0.918 173.019 174.090 -0.255 0.000 1.291 175 c CA -1.434 54.519 56.329 -0.626 0.000 1.191 175 c CB 0.441 42.495 42.510 -0.760 0.000 1.444 175 c HN 0.014 nan 8.230 nan 0.000 0.468 176 I N 2.552 123.038 120.570 -0.140 0.000 2.365 176 I HA 0.771 4.942 4.170 0.002 0.000 0.291 176 I C 0.899 176.960 176.117 -0.092 0.000 1.004 176 I CA 1.265 62.523 61.300 -0.070 0.000 1.311 176 I CB 0.436 38.426 38.000 -0.016 0.000 1.401 176 I HN 1.480 nan 8.210 nan 0.000 0.491 177 G N 6.605 115.345 108.800 -0.100 0.000 2.337 177 G HA2 0.115 4.076 3.960 0.002 0.000 0.298 177 G HA3 0.115 4.076 3.960 0.002 0.000 0.298 177 G C -0.872 173.985 174.900 -0.071 0.000 1.335 177 G CA -0.604 44.360 45.100 -0.225 0.000 0.875 177 G HN 0.637 nan 8.290 nan 0.000 0.579 178 W N -0.143 121.162 121.300 0.009 0.000 2.846 178 W HA 0.626 5.288 4.660 0.003 0.000 0.391 178 W C 0.055 176.595 176.519 0.036 0.000 1.011 178 W CA 0.074 57.429 57.345 0.016 0.000 1.832 178 W CB 0.393 29.852 29.460 -0.000 0.000 1.151 178 W HN 0.916 nan 8.180 nan 0.000 0.582 179 S N 1.716 117.524 115.700 0.180 0.000 2.543 179 S HA 0.554 5.025 4.470 0.002 0.000 0.273 179 S C -0.723 173.895 174.600 0.030 0.000 1.152 179 S CA 0.038 58.345 58.200 0.178 0.000 0.910 179 S CB 1.439 64.790 63.200 0.252 0.000 1.105 179 S HN 0.272 nan 8.310 nan 0.000 0.465 180 S N 2.260 117.989 115.700 0.049 0.000 2.643 180 S HA 0.884 5.356 4.470 0.002 0.000 0.270 180 S C -0.755 173.806 174.600 -0.066 0.000 1.166 180 S CA -0.362 57.847 58.200 0.015 0.000 0.815 180 S CB 1.575 64.839 63.200 0.106 0.000 1.139 180 S HN 1.045 nan 8.310 nan 0.000 0.472 181 T N -0.276 114.235 114.554 -0.071 0.000 2.769 181 T HA 0.773 5.125 4.350 0.002 0.000 0.306 181 T C -1.720 172.959 174.700 -0.035 0.000 1.400 181 T CA -0.034 61.959 62.100 -0.179 0.000 1.007 181 T CB 1.458 70.179 68.868 -0.245 0.000 1.392 181 T HN 1.437 nan 8.240 nan 0.000 0.500 182 S N 0.052 115.722 115.700 -0.048 0.000 2.558 182 S HA 0.712 5.184 4.470 0.002 0.000 0.277 182 S C -1.596 172.994 174.600 -0.017 0.000 1.143 182 S CA -0.224 57.968 58.200 -0.013 0.000 0.865 182 S CB 0.260 63.431 63.200 -0.048 0.000 1.102 182 S HN 1.563 nan 8.310 nan 0.000 0.454 183 c N 2.679 121.309 118.600 0.050 0.000 3.283 183 c HA 0.649 5.221 4.570 0.002 0.000 0.359 183 c C -1.132 173.089 174.090 0.218 0.000 1.160 183 c CA -0.880 55.530 56.329 0.136 0.000 1.232 183 c CB 0.744 43.340 42.510 0.142 0.000 1.571 183 c HN 1.003 nan 8.230 nan 0.000 0.522 184 H N 1.688 120.884 119.070 0.211 0.000 2.473 184 H HA 0.362 4.920 4.556 0.002 0.000 0.327 184 H C 0.028 175.593 175.328 0.395 0.000 1.105 184 H CA 0.760 56.928 56.048 0.200 0.000 1.280 184 H CB 1.986 31.732 29.762 -0.026 0.000 1.450 184 H HN 0.957 nan 8.280 nan 0.000 0.492 185 D N 1.958 122.611 120.400 0.422 0.000 2.349 185 D HA 0.129 4.770 4.640 0.002 0.000 0.214 185 D C 1.422 178.169 176.300 0.745 0.000 1.063 185 D CA 0.569 54.894 54.000 0.541 0.000 0.847 185 D CB 0.511 41.567 40.800 0.428 0.000 0.933 185 D HN 0.850 nan 8.370 nan 0.000 0.513 186 G N 0.339 109.692 108.800 0.921 0.000 2.339 186 G HA2 -0.300 3.662 3.960 0.002 0.000 0.209 186 G HA3 -0.300 3.662 3.960 0.002 0.000 0.209 186 G C 1.203 176.383 174.900 0.466 0.000 1.015 186 G CA 0.215 45.773 45.100 0.763 0.000 0.635 186 G HN 0.375 nan 8.290 nan 0.000 0.499 187 K N -0.662 119.938 120.400 0.335 0.000 2.225 187 K HA 0.387 4.708 4.320 0.002 0.000 0.204 187 K C 0.903 177.477 176.600 -0.043 0.000 1.047 187 K CA 1.280 57.632 56.287 0.108 0.000 0.970 187 K CB 0.586 33.075 32.500 -0.017 0.000 0.939 187 K HN 0.301 nan 8.250 nan 0.000 0.472 188 T N -0.613 113.711 114.554 -0.383 0.000 2.731 188 T HA 0.302 4.654 4.350 0.002 0.000 0.300 188 T C -1.819 172.305 174.700 -0.959 0.000 1.283 188 T CA -0.785 60.869 62.100 -0.744 0.000 1.005 188 T CB 1.718 70.250 68.868 -0.560 0.000 1.420 188 T HN 0.082 nan 8.240 nan 0.000 0.503 189 R N 1.673 121.782 120.500 -0.652 0.000 2.540 189 R HA 0.707 5.049 4.340 0.002 0.000 0.287 189 R C -0.593 175.647 176.300 -0.100 0.000 0.980 189 R CA -0.655 55.275 56.100 -0.283 0.000 0.966 189 R CB 1.171 31.434 30.300 -0.061 0.000 1.106 189 R HN 0.695 nan 8.270 nan 0.000 0.480 190 M N 2.910 122.567 119.600 0.096 0.000 2.294 190 M HA 0.354 4.836 4.480 0.002 0.000 0.335 190 M C -1.494 174.867 176.300 0.101 0.000 1.079 190 M CA -0.219 55.196 55.300 0.192 0.000 0.982 190 M CB 1.932 34.669 32.600 0.229 0.000 1.651 190 M HN 0.583 nan 8.290 nan 0.000 0.437 191 S N 5.604 121.373 115.700 0.116 0.000 2.521 191 S HA 0.704 5.176 4.470 0.002 0.000 0.295 191 S C -0.893 173.758 174.600 0.084 0.000 1.098 191 S CA -0.673 57.567 58.200 0.067 0.000 0.999 191 S CB 1.547 64.757 63.200 0.016 0.000 1.034 191 S HN 0.705 nan 8.310 nan 0.000 0.483 192 I N 1.877 122.464 120.570 0.029 0.000 2.466 192 I HA 0.480 4.651 4.170 0.002 0.000 0.289 192 I C -0.920 175.210 176.117 0.021 0.000 1.026 192 I CA -0.459 60.865 61.300 0.041 0.000 1.078 192 I CB 1.649 39.638 38.000 -0.017 0.000 1.249 192 I HN 0.496 nan 8.210 nan 0.000 0.429 193 c N 6.645 125.266 118.600 0.035 0.000 2.498 193 c HA 0.632 5.204 4.570 0.002 0.000 0.316 193 c C -0.081 173.935 174.090 -0.123 0.000 1.209 193 c CA -0.590 55.707 56.329 -0.053 0.000 1.518 193 c CB 1.406 43.873 42.510 -0.072 0.000 2.147 193 c HN 0.554 nan 8.230 nan 0.000 0.483 194 I N 3.154 123.545 120.570 -0.299 0.000 2.441 194 I HA 0.616 4.788 4.170 0.002 0.000 0.295 194 I C 0.283 175.779 176.117 -1.035 0.000 0.994 194 I CA 0.427 61.414 61.300 -0.523 0.000 1.144 194 I CB 1.753 39.434 38.000 -0.532 0.000 1.314 194 I HN 0.814 nan 8.210 nan 0.000 0.445 195 S N 3.679 118.865 115.700 -0.856 0.000 2.651 195 S HA 1.019 5.491 4.470 0.002 0.000 0.279 195 S C -0.478 173.953 174.600 -0.282 0.000 1.148 195 S CA -0.287 57.398 58.200 -0.857 0.000 0.837 195 S CB 2.284 65.263 63.200 -0.368 0.000 1.138 195 S HN 1.321 nan 8.310 nan 0.000 0.478 196 G N 0.452 109.360 108.800 0.179 0.000 2.340 196 G HA2 0.298 4.260 3.960 0.002 0.000 0.527 196 G HA3 0.298 4.260 3.960 0.002 0.000 0.527 196 G C -3.542 171.591 174.900 0.389 0.000 1.381 196 G CA -0.409 44.833 45.100 0.237 0.000 1.001 196 G HN 0.757 nan 8.290 nan 0.000 0.626 197 P HA 0.227 nan 4.420 nan 0.000 0.274 197 P C 0.526 177.878 177.300 0.086 0.000 1.246 197 P CA -0.366 62.787 63.100 0.087 0.000 0.795 197 P CB 0.688 32.410 31.700 0.036 0.000 1.006 198 N N 1.342 120.032 118.700 -0.017 0.000 2.137 198 N HA -0.188 4.553 4.740 0.002 0.000 0.190 198 N C 1.146 176.652 175.510 -0.006 0.000 1.017 198 N CA 1.652 54.678 53.050 -0.040 0.000 0.859 198 N CB -0.891 37.541 38.487 -0.091 0.000 1.002 198 N HN 0.583 nan 8.380 nan 0.000 0.428 199 N N -0.816 117.880 118.700 -0.006 0.000 2.270 199 N HA 0.038 4.780 4.740 0.002 0.000 0.198 199 N C -0.263 175.245 175.510 -0.003 0.000 1.117 199 N CA 0.137 53.181 53.050 -0.011 0.000 0.845 199 N CB 0.095 38.573 38.487 -0.015 0.000 0.980 199 N HN -0.053 nan 8.380 nan 0.000 0.486 200 N N -0.231 118.480 118.700 0.018 0.000 2.527 200 N HA 0.270 5.012 4.740 0.002 0.000 0.279 200 N C -1.090 174.434 175.510 0.025 0.000 1.571 200 N CA -0.157 52.900 53.050 0.013 0.000 0.858 200 N CB 1.022 39.518 38.487 0.014 0.000 1.422 200 N HN 0.353 nan 8.380 nan 0.000 0.491 201 A N 0.477 123.322 122.820 0.042 0.000 2.313 201 A HA 0.730 5.051 4.320 0.002 0.000 0.261 201 A C 0.354 177.894 177.584 -0.074 0.000 1.090 201 A CA 0.001 52.058 52.037 0.033 0.000 0.807 201 A CB 0.351 19.440 19.000 0.149 0.000 1.055 201 A HN 0.330 nan 8.150 nan 0.000 0.492 202 S N -1.071 114.552 115.700 -0.129 0.000 2.537 202 S HA 0.721 5.192 4.470 0.002 0.000 0.270 202 S C -0.656 173.850 174.600 -0.156 0.000 1.142 202 S CA -0.130 57.993 58.200 -0.129 0.000 0.870 202 S CB 1.234 64.385 63.200 -0.080 0.000 1.112 202 S HN 2.004 nan 8.310 nan 0.000 0.466 203 A N 1.209 123.953 122.820 -0.127 0.000 2.312 203 A HA 0.855 5.177 4.320 0.002 0.000 0.326 203 A C -0.230 177.329 177.584 -0.042 0.000 1.172 203 A CA -0.781 51.213 52.037 -0.072 0.000 0.821 203 A CB 1.209 20.204 19.000 -0.008 0.000 1.166 203 A HN 1.943 nan 8.150 nan 0.000 0.493 204 V N 3.522 123.445 119.914 0.014 0.000 2.483 204 V HA 0.656 4.778 4.120 0.002 0.000 0.297 204 V C -1.258 174.901 176.094 0.108 0.000 1.027 204 V CA -0.623 61.689 62.300 0.020 0.000 0.855 204 V CB 0.956 32.776 31.823 -0.005 0.000 0.995 204 V HN 0.637 nan 8.190 nan 0.000 0.424 205 I N 7.793 128.352 120.570 -0.018 0.000 2.312 205 I HA 0.450 4.621 4.170 0.002 0.000 0.291 205 I C -0.460 175.653 176.117 -0.007 0.000 1.031 205 I CA 0.224 61.501 61.300 -0.039 0.000 1.293 205 I CB 0.863 38.691 38.000 -0.287 0.000 1.403 205 I HN 0.613 nan 8.210 nan 0.000 0.484 206 W N 6.886 128.161 121.300 -0.042 0.000 2.496 206 W HA 0.519 5.180 4.660 0.002 0.000 0.327 206 W C -0.665 175.907 176.519 0.089 0.000 1.086 206 W CA -0.557 56.798 57.345 0.016 0.000 1.222 206 W CB 0.787 30.247 29.460 0.000 0.000 1.304 206 W HN 0.286 nan 8.180 nan 0.000 0.547 207 Y N 3.348 123.734 120.300 0.145 0.000 2.396 207 Y HA 0.236 4.787 4.550 0.002 0.000 0.332 207 Y C 0.354 176.306 175.900 0.087 0.000 1.034 207 Y CA -1.532 56.619 58.100 0.085 0.000 1.057 207 Y CB 1.196 39.681 38.460 0.042 0.000 1.220 207 Y HN 0.600 nan 8.280 nan 0.000 0.440 208 N N 4.056 122.501 118.700 -0.426 0.000 2.754 208 N HA -0.251 4.490 4.740 0.002 0.000 0.248 208 N C -0.170 175.322 175.510 -0.029 0.000 1.093 208 N CA 1.572 54.451 53.050 -0.285 0.000 0.699 208 N CB -0.667 37.658 38.487 -0.271 0.000 1.016 208 N HN 0.926 nan 8.380 nan 0.000 0.552 209 R N -2.788 117.761 120.500 0.081 0.000 3.875 209 R HA -0.245 4.097 4.340 0.002 0.000 0.321 209 R C -0.526 176.034 176.300 0.432 0.000 1.196 209 R CA 1.526 57.765 56.100 0.232 0.000 0.868 209 R CB -1.590 28.772 30.300 0.103 0.000 1.333 209 R HN 0.525 nan 8.270 nan 0.000 0.522 210 R N 0.490 121.185 120.500 0.325 0.000 2.686 210 R HA 0.390 4.731 4.340 0.002 0.000 0.286 210 R C -2.539 173.576 176.300 -0.309 0.000 0.969 210 R CA -2.071 54.058 56.100 0.048 0.000 0.898 210 R CB 2.150 32.453 30.300 0.005 0.000 1.183 210 R HN -0.149 nan 8.270 nan 0.000 0.456 211 P HA 0.048 nan 4.420 nan 0.000 0.276 211 P C -0.094 176.949 177.300 -0.427 0.000 1.235 211 P CA -0.037 62.444 63.100 -1.032 0.000 0.772 211 P CB 1.459 32.456 31.700 -1.172 0.000 0.871 212 V N 2.414 122.162 119.914 -0.277 0.000 3.090 212 V HA 0.142 4.264 4.120 0.002 0.000 0.237 212 V C 0.886 176.926 176.094 -0.090 0.000 1.209 212 V CA 1.236 63.464 62.300 -0.120 0.000 1.209 212 V CB 0.210 32.018 31.823 -0.026 0.000 0.971 212 V HN 0.525 nan 8.190 nan 0.000 0.477 213 T N 0.674 115.173 114.554 -0.092 0.000 2.906 213 T HA 0.708 5.059 4.350 0.002 0.000 0.295 213 T C -1.334 173.332 174.700 -0.056 0.000 1.061 213 T CA -0.437 61.642 62.100 -0.035 0.000 1.000 213 T CB 2.658 71.560 68.868 0.056 0.000 1.103 213 T HN 0.218 nan 8.240 nan 0.000 0.486 214 E N 1.059 121.239 120.200 -0.033 0.000 2.293 214 E HA 0.692 5.043 4.350 0.002 0.000 0.270 214 E C -1.056 175.523 176.600 -0.035 0.000 0.879 214 E CA -0.551 55.822 56.400 -0.045 0.000 0.756 214 E CB 2.092 31.761 29.700 -0.052 0.000 1.208 214 E HN 0.463 nan 8.360 nan 0.000 0.428 215 I N 1.718 122.246 120.570 -0.069 0.000 2.478 215 I HA 0.312 4.484 4.170 0.002 0.000 0.287 215 I C -0.368 175.713 176.117 -0.061 0.000 1.042 215 I CA -0.728 60.524 61.300 -0.081 0.000 1.067 215 I CB 1.676 39.536 38.000 -0.233 0.000 1.233 215 I HN 0.414 nan 8.210 nan 0.000 0.431 216 N N 3.170 121.867 118.700 -0.005 0.000 2.515 216 N HA 0.143 4.884 4.740 0.002 0.000 0.279 216 N C -0.061 175.449 175.510 0.000 0.000 1.164 216 N CA -0.188 52.856 53.050 -0.010 0.000 0.982 216 N CB 1.364 39.859 38.487 0.013 0.000 1.170 216 N HN 0.577 nan 8.380 nan 0.000 0.474 217 T N 1.759 116.255 114.554 -0.096 0.000 2.933 217 T HA -0.062 4.289 4.350 0.002 0.000 0.306 217 T C 0.859 175.522 174.700 -0.061 0.000 1.045 217 T CA 0.386 62.346 62.100 -0.234 0.000 1.143 217 T CB 0.019 68.776 68.868 -0.185 0.000 1.003 217 T HN 0.679 nan 8.240 nan 0.000 0.540 218 W N 3.226 124.479 121.300 -0.078 0.000 3.058 218 W HA 0.639 5.300 4.660 0.002 0.000 0.306 218 W C 1.188 177.687 176.519 -0.034 0.000 1.188 218 W CA 0.024 57.327 57.345 -0.070 0.000 1.651 218 W CB -0.077 29.308 29.460 -0.124 0.000 1.051 218 W HN 0.677 nan 8.180 nan 0.000 0.592 219 A N 0.892 123.625 122.820 -0.145 0.000 2.508 219 A HA 0.355 4.677 4.320 0.002 0.000 0.250 219 A C 1.251 178.790 177.584 -0.074 0.000 1.208 219 A CA -0.352 51.656 52.037 -0.048 0.000 0.960 219 A CB -0.174 18.790 19.000 -0.059 0.000 1.099 219 A HN 0.156 nan 8.150 nan 0.000 0.542 220 R N -0.124 120.311 120.500 -0.109 0.000 3.516 220 R HA -0.192 4.149 4.340 0.002 0.000 0.271 220 R C -0.367 175.895 176.300 -0.065 0.000 1.098 220 R CA 1.263 57.321 56.100 -0.070 0.000 0.732 220 R CB -2.596 27.687 30.300 -0.028 0.000 1.152 220 R HN 0.746 nan 8.270 nan 0.000 0.455 221 N N 0.389 119.033 118.700 -0.093 0.000 2.751 221 N HA 0.193 4.935 4.740 0.002 0.000 0.238 221 N C -0.317 175.156 175.510 -0.062 0.000 1.351 221 N CA -0.453 52.558 53.050 -0.066 0.000 0.751 221 N CB 0.530 38.985 38.487 -0.053 0.000 1.342 221 N HN 0.267 nan 8.380 nan 0.000 0.540 222 I N 1.394 121.949 120.570 -0.024 0.000 7.316 222 I HA -0.301 3.871 4.170 0.002 0.000 0.126 222 I C -0.118 176.052 176.117 0.087 0.000 1.806 222 I CA 0.138 61.466 61.300 0.046 0.000 2.125 222 I CB -0.953 37.019 38.000 -0.047 0.000 3.572 222 I HN 0.502 nan 8.210 nan 0.000 0.196 223 L N 6.230 127.472 121.223 0.033 0.000 2.578 223 L HA 0.231 4.572 4.340 0.002 0.000 0.279 223 L C 0.833 177.784 176.870 0.135 0.000 1.227 223 L CA 0.868 55.635 54.840 -0.122 0.000 0.900 223 L CB 0.202 42.091 42.059 -0.283 0.000 1.144 223 L HN 0.550 nan 8.230 nan 0.000 0.496 224 R N 2.486 123.066 120.500 0.134 0.000 2.710 224 R HA 0.692 5.034 4.340 0.002 0.000 0.270 224 R C -0.913 175.465 176.300 0.130 0.000 1.021 224 R CA -0.713 55.508 56.100 0.202 0.000 0.889 224 R CB 1.415 31.847 30.300 0.221 0.000 1.243 224 R HN 0.578 nan 8.270 nan 0.000 0.464 225 T N -1.201 113.372 114.554 0.033 0.000 2.551 225 T HA 0.168 4.519 4.350 0.002 0.000 0.249 225 T C 0.651 175.278 174.700 -0.122 0.000 0.851 225 T CA -0.314 61.689 62.100 -0.162 0.000 1.149 225 T CB 1.318 69.888 68.868 -0.496 0.000 1.456 225 T HN 0.647 nan 8.240 nan 0.000 0.514 226 Q N 0.128 119.800 119.800 -0.213 0.000 2.061 226 Q HA -0.068 4.273 4.340 0.002 0.000 0.204 226 Q C -0.004 175.921 176.000 -0.126 0.000 0.984 226 Q CA 1.608 57.309 55.803 -0.170 0.000 0.846 226 Q CB 0.021 28.624 28.738 -0.224 0.000 0.902 226 Q HN 0.618 nan 8.270 nan 0.000 0.421 227 E N -0.762 119.339 120.200 -0.165 0.000 3.763 227 E HA -0.146 4.205 4.350 0.002 0.000 0.319 227 E C -0.484 175.879 176.600 -0.396 0.000 0.804 227 E CA 1.140 57.479 56.400 -0.102 0.000 1.196 227 E CB -2.058 27.742 29.700 0.165 0.000 1.607 227 E HN 0.473 nan 8.360 nan 0.000 0.431 228 S N -1.263 114.010 115.700 -0.712 0.000 2.656 228 S HA 0.508 4.980 4.470 0.002 0.000 0.273 228 S C -0.259 173.839 174.600 -0.837 0.000 1.168 228 S CA -0.632 57.006 58.200 -0.936 0.000 0.817 228 S CB 2.166 65.300 63.200 -0.109 0.000 1.146 228 S HN 0.217 nan 8.310 nan 0.000 0.475 229 E N -0.001 119.936 120.200 -0.439 0.000 2.415 229 E HA 0.374 4.725 4.350 0.002 0.000 0.262 229 E C 0.468 177.011 176.600 -0.095 0.000 1.038 229 E CA -0.808 55.489 56.400 -0.171 0.000 0.921 229 E CB -0.004 29.718 29.700 0.037 0.000 0.950 229 E HN 0.809 nan 8.360 nan 0.000 0.438 230 c N 1.738 120.302 118.600 -0.060 0.000 2.517 230 c HA 0.770 5.342 4.570 0.002 0.000 0.357 230 c C 0.172 174.289 174.090 0.045 0.000 1.485 230 c CA -0.920 55.396 56.329 -0.021 0.000 2.148 230 c CB 0.039 42.546 42.510 -0.006 0.000 2.019 230 c HN 0.611 nan 8.230 nan 0.000 0.576 231 V N -0.568 119.379 119.914 0.055 0.000 2.925 231 V HA 0.565 4.686 4.120 0.002 0.000 0.311 231 V C -0.324 175.835 176.094 0.109 0.000 1.104 231 V CA -0.248 62.100 62.300 0.079 0.000 0.954 231 V CB 1.329 33.173 31.823 0.034 0.000 1.022 231 V HN 1.195 nan 8.190 nan 0.000 0.427 232 c N 2.609 121.296 118.600 0.146 0.000 2.529 232 c HA 0.741 5.313 4.570 0.002 0.000 0.329 232 c C -0.395 173.815 174.090 0.201 0.000 1.194 232 c CA -0.527 55.903 56.329 0.169 0.000 1.779 232 c CB 1.207 43.839 42.510 0.202 0.000 2.322 232 c HN 1.026 nan 8.230 nan 0.000 0.500 233 H N 2.222 121.329 119.070 0.061 0.000 3.096 233 H HA 0.193 4.751 4.556 0.003 0.000 0.335 233 H C -0.079 175.263 175.328 0.023 0.000 0.990 233 H CA 0.014 56.098 56.048 0.060 0.000 1.393 233 H CB 0.825 30.621 29.762 0.058 0.000 1.742 233 H HN 0.874 nan 8.280 nan 0.000 0.501 234 N N 3.351 121.851 118.700 -0.334 0.000 2.721 234 N HA -0.222 4.520 4.740 0.002 0.000 0.249 234 N C 1.045 176.293 175.510 -0.436 0.000 1.072 234 N CA 2.261 55.164 53.050 -0.245 0.000 0.710 234 N CB -1.221 37.100 38.487 -0.276 0.000 0.993 234 N HN 1.154 nan 8.380 nan 0.000 0.547 235 G N -3.166 105.235 108.800 -0.665 0.000 2.268 235 G HA2 -0.279 3.682 3.960 0.002 0.000 0.240 235 G HA3 -0.279 3.682 3.960 0.002 0.000 0.240 235 G C -0.008 174.633 174.900 -0.431 0.000 1.010 235 G CA 0.166 44.536 45.100 -1.218 0.000 0.618 235 G HN 0.811 nan 8.290 nan 0.000 0.516 236 V N 1.531 121.342 119.914 -0.172 0.000 2.385 236 V HA 0.472 4.594 4.120 0.002 0.000 0.269 236 V C 0.489 176.651 176.094 0.112 0.000 1.043 236 V CA -0.200 62.112 62.300 0.020 0.000 0.906 236 V CB 1.205 33.083 31.823 0.090 0.000 0.995 236 V HN 0.498 nan 8.190 nan 0.000 0.467 237 c N 7.520 126.216 118.600 0.159 0.000 2.362 237 c HA 0.446 5.018 4.570 0.002 0.000 0.309 237 c C -2.349 171.866 174.090 0.208 0.000 1.110 237 c CA -1.607 54.831 56.329 0.182 0.000 1.485 237 c CB 0.315 42.941 42.510 0.193 0.000 1.949 237 c HN 0.610 nan 8.230 nan 0.000 0.419 238 P HA 0.397 nan 4.420 nan 0.000 0.275 238 P C -0.631 176.661 177.300 -0.014 0.000 1.228 238 P CA 0.088 63.124 63.100 -0.107 0.000 0.786 238 P CB 0.786 32.344 31.700 -0.236 0.000 0.927 239 V N 3.172 123.095 119.914 0.014 0.000 2.760 239 V HA 0.293 4.414 4.120 0.002 0.000 0.309 239 V C -0.270 175.808 176.094 -0.027 0.000 1.077 239 V CA -0.765 61.540 62.300 0.008 0.000 0.910 239 V CB 2.542 34.437 31.823 0.120 0.000 1.008 239 V HN 0.173 nan 8.190 nan 0.000 0.424 240 V N 4.684 124.505 119.914 -0.155 0.000 2.394 240 V HA 0.575 4.697 4.120 0.002 0.000 0.282 240 V C -0.658 175.368 176.094 -0.113 0.000 1.031 240 V CA -0.257 62.009 62.300 -0.057 0.000 0.881 240 V CB 1.117 32.891 31.823 -0.082 0.000 0.982 240 V HN 0.652 nan 8.190 nan 0.000 0.451 241 F N 1.669 121.706 119.950 0.146 0.000 2.579 241 F HA 0.760 5.288 4.527 0.002 0.000 0.324 241 F C 0.495 176.421 175.800 0.210 0.000 1.058 241 F CA -0.541 57.574 58.000 0.192 0.000 0.944 241 F CB 2.475 41.698 39.000 0.372 0.000 1.245 241 F HN 0.320 nan 8.300 nan 0.000 0.477 242 T N 0.759 115.509 114.554 0.327 0.000 2.912 242 T HA 0.395 4.747 4.350 0.002 0.000 0.299 242 T C -1.964 172.759 174.700 0.039 0.000 1.052 242 T CA -0.703 61.513 62.100 0.195 0.000 0.996 242 T CB 1.989 70.888 68.868 0.051 0.000 1.070 242 T HN 0.451 nan 8.240 nan 0.000 0.465 243 D N 0.533 120.913 120.400 -0.033 0.000 2.964 243 D HA 0.658 5.300 4.640 0.002 0.000 0.234 243 D C 0.050 176.295 176.300 -0.091 0.000 1.223 243 D CA 0.467 54.297 54.000 -0.284 0.000 0.889 243 D CB 1.821 42.005 40.800 -1.027 0.000 1.609 243 D HN 0.986 nan 8.370 nan 0.000 0.523 244 G N 1.257 110.017 108.800 -0.068 0.000 2.331 244 G HA2 0.136 4.097 3.960 0.002 0.000 0.402 244 G HA3 0.136 4.097 3.960 0.002 0.000 0.402 244 G C -0.545 174.366 174.900 0.017 0.000 1.275 244 G CA -0.221 44.872 45.100 -0.012 0.000 1.003 244 G HN 0.556 nan 8.290 nan 0.000 0.500 245 S N -0.563 115.143 115.700 0.010 0.000 2.559 245 S HA 0.437 4.908 4.470 0.002 0.000 0.282 245 S C 1.569 176.235 174.600 0.111 0.000 1.336 245 S CA 1.103 59.302 58.200 -0.001 0.000 1.037 245 S CB 0.743 63.882 63.200 -0.102 0.000 0.853 245 S HN 2.150 nan 8.310 nan 0.000 0.523 246 A N 2.393 125.238 122.820 0.042 0.000 2.348 246 A HA 0.271 4.592 4.320 0.002 0.000 0.224 246 A C 1.309 178.804 177.584 -0.147 0.000 1.227 246 A CA 0.619 52.697 52.037 0.069 0.000 0.885 246 A CB -0.031 19.009 19.000 0.067 0.000 0.933 246 A HN 0.996 nan 8.150 nan 0.000 0.506 247 T N -4.237 110.183 114.554 -0.223 0.000 3.393 247 T HA 0.546 4.898 4.350 0.002 0.000 0.298 247 T C 0.322 174.543 174.700 -0.798 0.000 1.004 247 T CA 0.380 62.299 62.100 -0.302 0.000 0.956 247 T CB 0.178 68.972 68.868 -0.123 0.000 1.182 247 T HN 0.943 nan 8.240 nan 0.000 0.497 248 G N 1.566 109.748 108.800 -1.030 0.000 2.550 248 G HA2 0.637 4.598 3.960 0.002 0.000 0.293 248 G HA3 0.637 4.598 3.960 0.002 0.000 0.293 248 G C -3.355 170.977 174.900 -0.948 0.000 1.402 248 G CA -1.212 42.977 45.100 -1.519 0.000 0.784 248 G HN -0.003 nan 8.290 nan 0.000 0.482 249 P HA 0.428 nan 4.420 nan 0.000 0.268 249 P C -0.200 177.112 177.300 0.020 0.000 1.204 249 P CA 0.372 63.422 63.100 -0.084 0.000 0.768 249 P CB 1.525 33.235 31.700 0.017 0.000 0.842 250 A N 2.970 125.867 122.820 0.129 0.000 2.437 250 A HA 0.540 4.861 4.320 0.002 0.000 0.288 250 A C -0.704 176.953 177.584 0.122 0.000 1.201 250 A CA -0.689 51.404 52.037 0.094 0.000 0.795 250 A CB 1.110 20.150 19.000 0.066 0.000 1.359 250 A HN 0.493 nan 8.150 nan 0.000 0.435 251 E N 0.891 121.198 120.200 0.178 0.000 2.070 251 E HA 0.388 4.739 4.350 0.002 0.000 0.261 251 E C -1.064 175.757 176.600 0.368 0.000 0.926 251 E CA -0.218 56.352 56.400 0.283 0.000 0.760 251 E CB 1.280 31.228 29.700 0.413 0.000 1.133 251 E HN 0.493 nan 8.360 nan 0.000 0.420 252 T N 3.167 117.856 114.554 0.226 0.000 2.845 252 T HA 0.415 4.767 4.350 0.002 0.000 0.288 252 T C 0.025 174.837 174.700 0.185 0.000 0.980 252 T CA -0.455 61.774 62.100 0.216 0.000 1.071 252 T CB 0.775 69.704 68.868 0.101 0.000 0.941 252 T HN 0.257 nan 8.240 nan 0.000 0.487 253 R N 1.935 122.568 120.500 0.221 0.000 2.744 253 R HA 0.569 4.910 4.340 0.002 0.000 0.279 253 R C -1.050 175.340 176.300 0.151 0.000 0.977 253 R CA -0.984 55.166 56.100 0.082 0.000 0.906 253 R CB 1.726 31.853 30.300 -0.287 0.000 1.197 253 R HN 0.416 nan 8.270 nan 0.000 0.463 254 I N 3.049 123.615 120.570 -0.007 0.000 2.382 254 I HA 0.283 4.454 4.170 0.002 0.000 0.285 254 I C -0.751 175.233 176.117 -0.221 0.000 1.007 254 I CA -0.738 60.475 61.300 -0.145 0.000 1.142 254 I CB 0.718 38.467 38.000 -0.418 0.000 1.289 254 I HN 0.497 nan 8.210 nan 0.000 0.453 255 Y N 5.544 125.714 120.300 -0.216 0.000 2.342 255 Y HA 0.396 4.947 4.550 0.002 0.000 0.334 255 Y C -0.437 175.097 175.900 -0.610 0.000 1.067 255 Y CA -0.282 57.607 58.100 -0.353 0.000 1.128 255 Y CB 1.421 39.573 38.460 -0.514 0.000 1.200 255 Y HN 0.317 nan 8.280 nan 0.000 0.464 256 Y N 3.746 123.911 120.300 -0.226 0.000 2.402 256 Y HA 0.403 4.954 4.550 0.002 0.000 0.332 256 Y C -0.963 174.828 175.900 -0.180 0.000 0.960 256 Y CA -0.970 57.055 58.100 -0.125 0.000 1.228 256 Y CB 0.265 38.679 38.460 -0.077 0.000 1.120 256 Y HN 0.385 nan 8.280 nan 0.000 0.491 257 F N 2.251 122.320 119.950 0.197 0.000 2.432 257 F HA 0.606 5.134 4.527 0.002 0.000 0.329 257 F C 0.068 175.881 175.800 0.022 0.000 1.076 257 F CA -1.129 56.940 58.000 0.114 0.000 1.018 257 F CB 1.684 40.741 39.000 0.094 0.000 1.201 257 F HN 0.188 nan 8.300 nan 0.000 0.489 258 K N 1.292 121.780 120.400 0.148 0.000 2.615 258 K HA 0.296 4.618 4.320 0.002 0.000 0.249 258 K C -0.765 175.723 176.600 -0.186 0.000 0.977 258 K CA -0.370 55.885 56.287 -0.053 0.000 0.833 258 K CB 0.851 33.312 32.500 -0.067 0.000 1.208 258 K HN 0.718 nan 8.250 nan 0.000 0.443 259 E N 2.665 122.568 120.200 -0.495 0.000 2.476 259 E HA -0.270 4.082 4.350 0.002 0.000 0.251 259 E C 0.525 176.618 176.600 -0.845 0.000 1.130 259 E CA 0.839 56.555 56.400 -1.139 0.000 0.736 259 E CB -1.424 28.011 29.700 -0.442 0.000 1.298 259 E HN 1.151 nan 8.360 nan 0.000 0.400 260 G N -0.329 108.175 108.800 -0.494 0.000 2.184 260 G HA2 -0.385 3.577 3.960 0.002 0.000 0.264 260 G HA3 -0.385 3.577 3.960 0.002 0.000 0.264 260 G C 0.210 175.134 174.900 0.040 0.000 0.975 260 G CA 0.951 45.958 45.100 -0.154 0.000 0.642 260 G HN 0.278 nan 8.290 nan 0.000 0.536 261 K N -0.206 120.241 120.400 0.079 0.000 2.118 261 K HA 0.657 4.978 4.320 0.002 0.000 0.254 261 K C 0.188 176.958 176.600 0.283 0.000 0.961 261 K CA -0.970 55.413 56.287 0.160 0.000 0.876 261 K CB 1.695 34.232 32.500 0.063 0.000 1.077 261 K HN 0.162 nan 8.250 nan 0.000 0.440 262 I N 3.697 124.417 120.570 0.250 0.000 2.379 262 I HA -0.035 4.137 4.170 0.002 0.000 0.290 262 I C 1.188 177.353 176.117 0.080 0.000 1.063 262 I CA 0.042 61.434 61.300 0.153 0.000 1.351 262 I CB 0.373 38.491 38.000 0.197 0.000 1.410 262 I HN 0.490 nan 8.210 nan 0.000 0.505 263 L N 5.685 126.935 121.223 0.045 0.000 2.202 263 L HA 0.189 4.530 4.340 0.002 0.000 0.205 263 L C 0.890 177.746 176.870 -0.024 0.000 1.083 263 L CA 0.745 55.593 54.840 0.014 0.000 0.790 263 L CB -0.146 41.919 42.059 0.010 0.000 0.942 263 L HN 0.583 nan 8.230 nan 0.000 0.452 264 K N -0.355 120.041 120.400 -0.008 0.000 2.660 264 K HA 0.207 4.528 4.320 0.002 0.000 0.285 264 K C -2.292 174.311 176.600 0.005 0.000 0.997 264 K CA -0.757 55.487 56.287 -0.072 0.000 0.861 264 K CB 1.756 34.163 32.500 -0.154 0.000 1.469 264 K HN 0.097 nan 8.250 nan 0.000 0.395 265 W N 2.111 123.230 121.300 -0.302 0.000 3.127 265 W HA 0.599 5.261 4.660 0.002 0.000 0.330 265 W C -1.511 174.820 176.519 -0.314 0.000 1.187 265 W CA -0.630 56.387 57.345 -0.546 0.000 1.198 265 W CB 1.141 29.731 29.460 -1.450 0.000 1.408 265 W HN 0.572 nan 8.180 nan 0.000 0.529 266 E N 3.179 123.435 120.200 0.095 0.000 2.288 266 E HA 0.422 4.773 4.350 0.002 0.000 0.268 266 E C -2.430 174.331 176.600 0.268 0.000 0.885 266 E CA -2.093 54.327 56.400 0.033 0.000 0.767 266 E CB 3.134 32.935 29.700 0.169 0.000 1.220 266 E HN 0.046 nan 8.360 nan 0.000 0.427 267 P HA 0.018 nan 4.420 nan 0.000 0.272 267 P C -0.392 177.042 177.300 0.222 0.000 1.223 267 P CA -0.553 62.688 63.100 0.233 0.000 0.784 267 P CB 0.701 32.512 31.700 0.186 0.000 0.923 268 L N 2.039 123.377 121.223 0.191 0.000 2.514 268 L HA 0.346 4.688 4.340 0.002 0.000 0.280 268 L C -0.135 176.890 176.870 0.259 0.000 1.223 268 L CA 0.692 55.687 54.840 0.258 0.000 0.864 268 L CB -0.489 41.666 42.059 0.161 0.000 1.118 268 L HN 0.610 nan 8.230 nan 0.000 0.494 269 A N 2.882 125.885 122.820 0.304 0.000 2.530 269 A HA 0.970 5.291 4.320 0.002 0.000 0.288 269 A C 0.109 177.707 177.584 0.023 0.000 1.172 269 A CA -0.071 52.005 52.037 0.064 0.000 0.733 269 A CB 0.873 19.822 19.000 -0.085 0.000 1.320 269 A HN 1.889 nan 8.150 nan 0.000 0.419 270 G N -1.128 107.667 108.800 -0.007 0.000 2.500 270 G HA2 0.216 4.177 3.960 0.002 0.000 0.209 270 G HA3 0.216 4.177 3.960 0.002 0.000 0.209 270 G C 0.496 175.423 174.900 0.046 0.000 1.283 270 G CA 0.686 45.786 45.100 0.001 0.000 0.960 270 G HN 2.094 nan 8.290 nan 0.000 0.528 271 T N -1.265 113.325 114.554 0.061 0.000 3.086 271 T HA 0.633 4.985 4.350 0.002 0.000 0.250 271 T C 1.224 176.030 174.700 0.177 0.000 1.074 271 T CA 1.527 63.699 62.100 0.119 0.000 0.988 271 T CB 0.265 69.216 68.868 0.139 0.000 0.988 271 T HN 2.144 nan 8.240 nan 0.000 0.530 272 A N 1.924 124.764 122.820 0.033 0.000 2.488 272 A HA 0.421 4.742 4.320 0.002 0.000 0.249 272 A C 1.255 178.916 177.584 0.128 0.000 1.083 272 A CA -0.494 51.468 52.037 -0.125 0.000 0.768 272 A CB 0.384 19.239 19.000 -0.240 0.000 1.017 272 A HN 0.148 nan 8.150 nan 0.000 0.496 273 K N 0.600 121.176 120.400 0.294 0.000 2.356 273 K HA 0.084 4.406 4.320 0.002 0.000 0.195 273 K C -0.044 176.830 176.600 0.456 0.000 1.037 273 K CA 0.853 57.340 56.287 0.332 0.000 1.014 273 K CB -0.041 32.606 32.500 0.244 0.000 0.815 273 K HN 0.882 nan 8.250 nan 0.000 0.507 274 H N -0.814 118.415 119.070 0.264 0.000 3.087 274 H HA 0.373 4.931 4.556 0.003 0.000 0.348 274 H C -1.591 173.827 175.328 0.149 0.000 1.092 274 H CA -0.511 55.700 56.048 0.271 0.000 1.285 274 H CB 1.042 31.051 29.762 0.412 0.000 1.875 274 H HN -0.211 nan 8.280 nan 0.000 0.512 275 I N 3.897 124.357 120.570 -0.183 0.000 2.498 275 I HA 0.390 4.562 4.170 0.002 0.000 0.290 275 I C -0.540 175.509 176.117 -0.113 0.000 1.032 275 I CA -0.422 60.825 61.300 -0.088 0.000 1.073 275 I CB 1.764 39.730 38.000 -0.056 0.000 1.251 275 I HN 0.718 nan 8.210 nan 0.000 0.426 276 E N 4.096 124.298 120.200 0.002 0.000 2.372 276 E HA 0.275 4.626 4.350 0.002 0.000 0.279 276 E C -1.093 175.512 176.600 0.009 0.000 0.946 276 E CA -0.722 55.695 56.400 0.029 0.000 0.769 276 E CB 2.175 31.943 29.700 0.113 0.000 1.230 276 E HN 0.498 nan 8.360 nan 0.000 0.442 277 E N 0.294 120.492 120.200 -0.003 0.000 2.222 277 E HA -0.225 4.127 4.350 0.002 0.000 0.189 277 E C -0.851 175.716 176.600 -0.054 0.000 1.415 277 E CA 0.108 56.487 56.400 -0.034 0.000 0.689 277 E CB -1.546 28.121 29.700 -0.055 0.000 1.107 277 E HN 0.343 nan 8.360 nan 0.000 0.350 278 c N 1.456 120.019 118.600 -0.062 0.000 2.648 278 c HA 0.193 4.764 4.570 0.002 0.000 0.419 278 c C 1.157 175.217 174.090 -0.050 0.000 1.352 278 c CA -0.287 56.008 56.329 -0.057 0.000 1.816 278 c CB 0.472 42.939 42.510 -0.072 0.000 2.598 278 c HN 0.408 nan 8.230 nan 0.000 0.598 279 S N 2.046 117.740 115.700 -0.010 0.000 2.438 279 S HA 0.486 4.957 4.470 0.002 0.000 0.316 279 S C -0.261 174.359 174.600 0.033 0.000 1.084 279 S CA -0.446 57.773 58.200 0.031 0.000 1.107 279 S CB 0.372 63.635 63.200 0.104 0.000 0.981 279 S HN 0.861 nan 8.310 nan 0.000 0.466 280 c N 3.264 121.877 118.600 0.022 0.000 2.667 280 c HA 0.928 5.499 4.570 0.002 0.000 0.323 280 c C -0.709 173.433 174.090 0.086 0.000 1.214 280 c CA -1.017 55.306 56.329 -0.010 0.000 1.721 280 c CB 0.418 42.889 42.510 -0.065 0.000 2.275 280 c HN 0.949 nan 8.230 nan 0.000 0.491 281 Y N -1.075 119.208 120.300 -0.028 0.000 2.638 281 Y HA 0.801 5.352 4.550 0.002 0.000 0.335 281 Y C -0.411 175.506 175.900 0.028 0.000 1.155 281 Y CA -0.869 57.239 58.100 0.014 0.000 1.046 281 Y CB 0.973 39.474 38.460 0.068 0.000 1.303 281 Y HN 0.910 nan 8.280 nan 0.000 0.460 282 G N 0.829 109.676 108.800 0.077 0.000 2.571 282 G HA2 0.677 4.639 3.960 0.002 0.000 0.304 282 G HA3 0.677 4.639 3.960 0.002 0.000 0.304 282 G C -1.935 173.102 174.900 0.228 0.000 1.314 282 G CA -1.089 44.022 45.100 0.017 0.000 0.975 282 G HN 0.951 nan 8.290 nan 0.000 0.485 283 E N -0.354 119.978 120.200 0.220 0.000 2.378 283 E HA 0.517 4.869 4.350 0.002 0.000 0.283 283 E C -0.165 176.529 176.600 0.157 0.000 0.979 283 E CA -1.145 55.451 56.400 0.327 0.000 0.795 283 E CB 1.023 30.948 29.700 0.375 0.000 1.221 283 E HN 0.543 nan 8.360 nan 0.000 0.428 284 R N 2.045 122.619 120.500 0.124 0.000 3.158 284 R HA -0.143 4.198 4.340 0.002 0.000 0.244 284 R C 0.182 176.473 176.300 -0.015 0.000 0.900 284 R CA 0.682 56.810 56.100 0.046 0.000 0.618 284 R CB -2.234 28.087 30.300 0.034 0.000 1.061 284 R HN 1.545 nan 8.270 nan 0.000 0.471 285 A N -0.536 122.231 122.820 -0.087 0.000 2.826 285 A HA -0.284 4.037 4.320 0.002 0.000 0.274 285 A C 0.304 177.743 177.584 -0.241 0.000 1.443 285 A CA 2.005 53.831 52.037 -0.353 0.000 0.833 285 A CB -0.862 17.954 19.000 -0.307 0.000 1.023 285 A HN 0.708 nan 8.150 nan 0.000 0.600 286 E N -0.939 119.188 120.200 -0.121 0.000 2.272 286 E HA 0.704 5.056 4.350 0.002 0.000 0.269 286 E C -0.903 175.635 176.600 -0.104 0.000 0.877 286 E CA -0.858 55.489 56.400 -0.088 0.000 0.755 286 E CB 1.184 30.856 29.700 -0.048 0.000 1.192 286 E HN 0.451 nan 8.360 nan 0.000 0.422 287 I N 3.084 123.586 120.570 -0.113 0.000 2.362 287 I HA 0.253 4.424 4.170 0.002 0.000 0.289 287 I C -0.442 175.530 176.117 -0.241 0.000 0.994 287 I CA -0.356 60.839 61.300 -0.175 0.000 1.158 287 I CB 2.016 39.963 38.000 -0.089 0.000 1.315 287 I HN 0.408 nan 8.210 nan 0.000 0.451 288 T N 5.080 119.342 114.554 -0.487 0.000 2.794 288 T HA 0.403 4.754 4.350 0.002 0.000 0.280 288 T C -0.709 173.777 174.700 -0.357 0.000 0.987 288 T CA -0.328 61.509 62.100 -0.439 0.000 0.993 288 T CB 0.808 69.325 68.868 -0.585 0.000 0.939 288 T HN 0.500 nan 8.240 nan 0.000 0.449 289 c N 3.182 121.683 118.600 -0.164 0.000 2.369 289 c HA 0.628 5.199 4.570 0.002 0.000 0.322 289 c C 0.521 174.582 174.090 -0.048 0.000 1.258 289 c CA -0.839 55.434 56.329 -0.093 0.000 1.487 289 c CB 0.890 43.348 42.510 -0.086 0.000 2.165 289 c HN 0.871 nan 8.230 nan 0.000 0.483 290 T N 2.792 117.339 114.554 -0.012 0.000 2.756 290 T HA 0.471 4.823 4.350 0.002 0.000 0.290 290 T C 0.220 174.911 174.700 -0.015 0.000 0.985 290 T CA -0.221 61.873 62.100 -0.011 0.000 0.955 290 T CB 0.357 69.227 68.868 0.003 0.000 0.930 290 T HN 0.821 nan 8.240 nan 0.000 0.451 291 c N 2.244 120.825 118.600 -0.033 0.000 2.942 291 c HA 0.829 5.401 4.570 0.002 0.000 0.353 291 c C 0.063 174.146 174.090 -0.012 0.000 2.933 291 c CA -0.938 55.373 56.329 -0.029 0.000 1.840 291 c CB 0.806 43.292 42.510 -0.039 0.000 2.833 291 c HN 0.872 nan 8.230 nan 0.000 0.440 292 K N 0.963 121.371 120.400 0.014 0.000 2.501 292 K HA 0.319 4.641 4.320 0.002 0.000 0.252 292 K C -2.253 174.437 176.600 0.149 0.000 0.934 292 K CA -0.076 56.248 56.287 0.061 0.000 0.797 292 K CB 1.821 34.339 32.500 0.030 0.000 1.270 292 K HN 0.708 nan 8.250 nan 0.000 0.431 293 D N 3.336 123.856 120.400 0.200 0.000 2.485 293 D HA 0.110 4.751 4.640 0.002 0.000 0.221 293 D C 0.344 176.794 176.300 0.250 0.000 1.112 293 D CA -0.167 54.021 54.000 0.313 0.000 0.911 293 D CB 0.871 41.881 40.800 0.350 0.000 1.019 293 D HN 0.772 nan 8.370 nan 0.000 0.516 294 N N 3.135 122.010 118.700 0.292 0.000 2.188 294 N HA -0.148 4.593 4.740 0.002 0.000 0.184 294 N C 1.377 176.929 175.510 0.069 0.000 1.018 294 N CA 0.959 54.093 53.050 0.140 0.000 0.858 294 N CB -0.034 38.548 38.487 0.158 0.000 0.989 294 N HN 0.490 nan 8.380 nan 0.000 0.426 295 W N 0.985 122.093 121.300 -0.320 0.000 2.352 295 W HA -0.068 4.593 4.660 0.002 0.000 0.322 295 W C 1.471 177.936 176.519 -0.089 0.000 1.208 295 W CA 1.781 58.966 57.345 -0.267 0.000 1.286 295 W CB -0.505 28.720 29.460 -0.393 0.000 1.167 295 W HN 0.206 nan 8.180 nan 0.000 0.469 296 Q N -1.792 117.910 119.800 -0.164 0.000 2.313 296 Q HA 0.232 4.574 4.340 0.002 0.000 0.263 296 Q C 0.876 176.792 176.000 -0.139 0.000 0.820 296 Q CA 0.398 56.026 55.803 -0.292 0.000 0.974 296 Q CB 0.753 29.094 28.738 -0.662 0.000 1.156 296 Q HN 0.098 nan 8.270 nan 0.000 0.517 297 G N -0.005 108.779 108.800 -0.026 0.000 2.370 297 G HA2 0.279 4.241 3.960 0.002 0.000 0.272 297 G HA3 0.279 4.241 3.960 0.002 0.000 0.272 297 G C 0.117 175.069 174.900 0.087 0.000 1.208 297 G CA -0.235 44.888 45.100 0.039 0.000 0.856 297 G HN 0.011 nan 8.290 nan 0.000 0.500 298 S N 0.974 116.726 115.700 0.086 0.000 2.502 298 S HA 0.031 4.503 4.470 0.002 0.000 0.215 298 S C 1.068 175.711 174.600 0.073 0.000 1.009 298 S CA -0.328 57.924 58.200 0.087 0.000 0.908 298 S CB -0.050 63.214 63.200 0.106 0.000 0.801 298 S HN 0.845 nan 8.310 nan 0.000 0.505 299 N N 1.736 120.498 118.700 0.102 0.000 2.476 299 N HA 0.234 4.976 4.740 0.002 0.000 0.275 299 N C -0.640 174.993 175.510 0.205 0.000 1.190 299 N CA -0.475 52.634 53.050 0.098 0.000 0.977 299 N CB 0.503 39.041 38.487 0.086 0.000 1.200 299 N HN 0.003 nan 8.380 nan 0.000 0.515 300 R N 0.198 120.793 120.500 0.159 0.000 2.312 300 R HA 0.396 4.737 4.340 0.002 0.000 0.311 300 R C -2.155 174.199 176.300 0.089 0.000 1.004 300 R CA -1.667 54.506 56.100 0.122 0.000 0.902 300 R CB 1.200 31.513 30.300 0.021 0.000 1.073 300 R HN 0.542 nan 8.270 nan 0.000 0.457 301 P HA 0.033 nan 4.420 nan 0.000 0.269 301 P C -0.662 176.523 177.300 -0.191 0.000 1.209 301 P CA -0.050 62.781 63.100 -0.449 0.000 0.776 301 P CB 0.972 32.356 31.700 -0.526 0.000 0.876 302 V N 4.712 124.523 119.914 -0.172 0.000 2.638 302 V HA 0.399 4.520 4.120 0.002 0.000 0.306 302 V C 0.284 176.342 176.094 -0.060 0.000 1.052 302 V CA -0.561 61.692 62.300 -0.079 0.000 0.885 302 V CB 1.933 33.736 31.823 -0.033 0.000 0.999 302 V HN 0.400 nan 8.190 nan 0.000 0.424 303 I N 4.773 125.320 120.570 -0.039 0.000 2.406 303 I HA 0.547 4.718 4.170 0.002 0.000 0.290 303 I C 0.040 176.154 176.117 -0.004 0.000 0.999 303 I CA -0.476 60.829 61.300 0.009 0.000 1.124 303 I CB 1.632 39.634 38.000 0.003 0.000 1.289 303 I HN 0.434 nan 8.210 nan 0.000 0.441 304 R N 6.737 127.255 120.500 0.030 0.000 2.387 304 R HA 0.678 5.020 4.340 0.002 0.000 0.314 304 R C -1.047 175.291 176.300 0.064 0.000 0.958 304 R CA -0.640 55.463 56.100 0.005 0.000 0.846 304 R CB 1.805 32.102 30.300 -0.005 0.000 1.147 304 R HN 0.529 nan 8.270 nan 0.000 0.447 305 I N 1.516 122.110 120.570 0.040 0.000 2.441 305 I HA 0.180 4.351 4.170 0.002 0.000 0.295 305 I C -0.373 175.787 176.117 0.072 0.000 0.994 305 I CA -0.753 60.611 61.300 0.107 0.000 1.144 305 I CB 1.954 40.008 38.000 0.090 0.000 1.314 305 I HN 0.410 nan 8.210 nan 0.000 0.445 306 D N 8.327 128.786 120.400 0.099 0.000 2.412 306 D HA 0.235 4.877 4.640 0.002 0.000 0.224 306 D C -1.784 174.559 176.300 0.071 0.000 1.093 306 D CA -2.304 51.718 54.000 0.036 0.000 0.850 306 D CB 1.704 42.509 40.800 0.008 0.000 1.046 306 D HN 0.228 nan 8.370 nan 0.000 0.507 307 P HA -0.053 nan 4.420 nan 0.000 0.237 307 P C 1.145 178.500 177.300 0.091 0.000 1.178 307 P CA 0.158 63.346 63.100 0.147 0.000 0.766 307 P CB 0.818 32.615 31.700 0.163 0.000 0.876 308 V N 0.775 120.717 119.914 0.047 0.000 2.436 308 V HA 0.028 4.150 4.120 0.002 0.000 0.240 308 V C 2.727 178.793 176.094 -0.046 0.000 1.040 308 V CA 1.843 64.165 62.300 0.037 0.000 1.052 308 V CB -1.455 30.406 31.823 0.062 0.000 0.707 308 V HN 0.046 nan 8.190 nan 0.000 0.469 309 A N -0.841 121.942 122.820 -0.062 0.000 2.119 309 A HA 0.032 4.353 4.320 0.002 0.000 0.217 309 A C 1.363 178.824 177.584 -0.205 0.000 1.153 309 A CA 0.695 52.670 52.037 -0.102 0.000 0.692 309 A CB -0.610 18.348 19.000 -0.070 0.000 0.799 309 A HN 0.554 nan 8.150 nan 0.000 0.458 310 M N 0.356 119.792 119.600 -0.274 0.000 2.253 310 M HA -0.165 4.316 4.480 0.002 0.000 0.195 310 M C 0.047 176.043 176.300 -0.506 0.000 0.512 310 M CA 0.900 55.757 55.300 -0.740 0.000 0.442 310 M CB -2.445 29.526 32.600 -1.047 0.000 1.189 310 M HN 0.660 nan 8.290 nan 0.000 0.923 311 T N -2.739 111.765 114.554 -0.084 0.000 2.865 311 T HA 0.940 5.292 4.350 0.002 0.000 0.294 311 T C -0.570 174.274 174.700 0.240 0.000 1.119 311 T CA -0.706 61.439 62.100 0.075 0.000 1.007 311 T CB 2.931 71.783 68.868 -0.027 0.000 1.225 311 T HN 0.551 nan 8.240 nan 0.000 0.515 312 H N -1.142 117.966 119.070 0.064 0.000 2.948 312 H HA 0.743 5.301 4.556 0.002 0.000 0.315 312 H C -1.346 173.995 175.328 0.022 0.000 1.360 312 H CA -0.599 55.480 56.048 0.053 0.000 1.125 312 H CB 1.225 31.033 29.762 0.076 0.000 1.844 312 H HN 1.049 nan 8.280 nan 0.000 0.529 313 T N -1.157 113.340 114.554 -0.095 0.000 2.865 313 T HA 0.661 5.012 4.350 0.002 0.000 0.294 313 T C -0.516 174.193 174.700 0.015 0.000 1.119 313 T CA -0.468 61.550 62.100 -0.137 0.000 1.007 313 T CB 1.653 70.481 68.868 -0.067 0.000 1.225 313 T HN 1.065 nan 8.240 nan 0.000 0.515 314 S N 0.153 115.852 115.700 -0.003 0.000 2.541 314 S HA 0.778 5.250 4.470 0.002 0.000 0.271 314 S C -1.015 173.577 174.600 -0.014 0.000 1.133 314 S CA -0.666 57.540 58.200 0.009 0.000 0.876 314 S CB 2.159 65.379 63.200 0.033 0.000 1.105 314 S HN 1.381 nan 8.310 nan 0.000 0.470 315 Q N 0.878 120.647 119.800 -0.051 0.000 2.813 315 Q HA 0.616 4.958 4.340 0.002 0.000 0.338 315 Q C -1.950 173.993 176.000 -0.094 0.000 0.785 315 Q CA -1.039 54.767 55.803 0.005 0.000 0.834 315 Q CB 0.559 29.331 28.738 0.056 0.000 1.329 315 Q HN 0.677 nan 8.270 nan 0.000 0.511 316 Y N -0.147 120.167 120.300 0.024 0.000 2.562 316 Y HA 0.543 5.095 4.550 0.003 0.000 0.343 316 Y C -0.105 175.801 175.900 0.010 0.000 1.025 316 Y CA -1.114 56.998 58.100 0.020 0.000 1.082 316 Y CB 1.763 40.237 38.460 0.024 0.000 1.264 316 Y HN 0.470 nan 8.280 nan 0.000 0.478 317 I N 2.107 122.777 120.570 0.168 0.000 2.581 317 I HA -0.136 4.035 4.170 0.002 0.000 0.285 317 I C 0.558 176.720 176.117 0.075 0.000 1.129 317 I CA 0.153 61.502 61.300 0.081 0.000 1.397 317 I CB 0.358 38.379 38.000 0.036 0.000 1.399 317 I HN 0.848 nan 8.210 nan 0.000 0.537 318 c N 3.559 122.189 118.600 0.050 0.000 2.422 318 c HA -0.121 4.451 4.570 0.002 0.000 0.279 318 c C 1.907 175.987 174.090 -0.017 0.000 1.305 318 c CA 0.332 56.676 56.329 0.025 0.000 1.757 318 c CB -0.854 41.667 42.510 0.019 0.000 1.962 318 c HN 0.873 nan 8.230 nan 0.000 0.499 319 S N 1.716 117.397 115.700 -0.032 0.000 2.573 319 S HA -0.013 4.459 4.470 0.002 0.000 0.297 319 S C -0.780 173.749 174.600 -0.119 0.000 1.280 319 S CA -0.576 57.583 58.200 -0.069 0.000 1.061 319 S CB 0.690 63.848 63.200 -0.070 0.000 0.812 319 S HN 0.386 nan 8.310 nan 0.000 0.500 320 P HA 0.007 nan 4.420 nan 0.000 0.234 320 P C 0.036 177.213 177.300 -0.206 0.000 1.167 320 P CA 0.386 63.356 63.100 -0.216 0.000 0.763 320 P CB -0.101 31.498 31.700 -0.168 0.000 0.835 321 V N 2.690 122.512 119.914 -0.153 0.000 2.287 321 V HA 0.045 4.166 4.120 0.002 0.000 0.246 321 V C 0.996 177.003 176.094 -0.144 0.000 1.165 321 V CA -0.215 62.001 62.300 -0.140 0.000 1.088 321 V CB -0.823 30.927 31.823 -0.123 0.000 1.242 321 V HN -0.003 nan 8.190 nan 0.000 0.497 322 L N 4.622 125.748 121.223 -0.161 0.000 2.455 322 L HA 0.207 4.549 4.340 0.002 0.000 0.272 322 L C 1.371 178.176 176.870 -0.107 0.000 1.174 322 L CA 0.264 55.022 54.840 -0.136 0.000 0.869 322 L CB 0.746 42.718 42.059 -0.146 0.000 1.130 322 L HN 0.727 nan 8.230 nan 0.000 0.474 323 T N -3.619 110.882 114.554 -0.088 0.000 3.084 323 T HA 0.143 4.495 4.350 0.002 0.000 0.270 323 T C 0.242 174.902 174.700 -0.066 0.000 1.008 323 T CA -0.550 61.487 62.100 -0.105 0.000 0.900 323 T CB 0.173 68.950 68.868 -0.150 0.000 1.084 323 T HN 0.439 nan 8.240 nan 0.000 0.538 324 D N 1.828 122.215 120.400 -0.022 0.000 2.506 324 D HA 0.383 5.024 4.640 0.002 0.000 0.272 324 D C -0.530 175.780 176.300 0.016 0.000 1.214 324 D CA -0.476 53.529 54.000 0.009 0.000 1.067 324 D CB 1.144 41.968 40.800 0.040 0.000 1.117 324 D HN 0.289 nan 8.370 nan 0.000 0.578 325 N N 0.118 118.844 118.700 0.044 0.000 2.431 325 N HA 0.209 4.951 4.740 0.002 0.000 0.275 325 N C -2.992 172.562 175.510 0.074 0.000 1.091 325 N CA -1.175 51.910 53.050 0.058 0.000 0.922 325 N CB 2.565 41.097 38.487 0.075 0.000 1.666 325 N HN 0.095 nan 8.380 nan 0.000 0.484 326 P HA 0.149 nan 4.420 nan 0.000 0.270 326 P C -0.900 176.427 177.300 0.045 0.000 1.227 326 P CA 0.186 63.318 63.100 0.055 0.000 0.788 326 P CB 0.959 32.691 31.700 0.052 0.000 0.926 327 R N -0.457 120.065 120.500 0.036 0.000 2.716 327 R HA 0.622 4.963 4.340 0.002 0.000 0.271 327 R C -3.065 173.256 176.300 0.035 0.000 1.028 327 R CA -2.037 54.085 56.100 0.036 0.000 0.883 327 R CB 0.848 31.160 30.300 0.019 0.000 1.250 327 R HN 0.181 nan 8.270 nan 0.000 0.465 328 P HA 0.116 nan 4.420 nan 0.000 0.277 328 P C -0.845 176.469 177.300 0.024 0.000 1.271 328 P CA -0.554 62.578 63.100 0.052 0.000 0.795 328 P CB 0.495 32.256 31.700 0.101 0.000 1.101 329 N N 0.590 119.299 118.700 0.016 0.000 2.416 329 N HA 0.025 4.766 4.740 0.002 0.000 0.246 329 N C -0.136 175.349 175.510 -0.041 0.000 1.260 329 N CA 0.303 53.346 53.050 -0.012 0.000 0.897 329 N CB -0.150 38.333 38.487 -0.007 0.000 1.110 329 N HN 0.364 nan 8.380 nan 0.000 0.439 330 D N 1.996 122.352 120.400 -0.074 0.000 2.487 330 D HA 0.087 4.729 4.640 0.002 0.000 0.243 330 D C -1.405 174.826 176.300 -0.116 0.000 1.154 330 D CA -0.355 53.568 54.000 -0.128 0.000 0.876 330 D CB 0.404 41.136 40.800 -0.113 0.000 1.161 330 D HN 0.346 nan 8.370 nan 0.000 0.478 331 P HA 0.128 nan 4.420 nan 0.000 0.302 331 P C 0.508 177.745 177.300 -0.105 0.000 1.307 331 P CA -0.199 62.834 63.100 -0.112 0.000 0.754 331 P CB 0.585 32.202 31.700 -0.138 0.000 1.298 332 T N -4.228 110.287 114.554 -0.064 0.000 3.022 332 T HA 0.272 4.624 4.350 0.002 0.000 0.250 332 T C 0.675 175.340 174.700 -0.058 0.000 1.060 332 T CA -0.062 62.004 62.100 -0.057 0.000 1.013 332 T CB -0.303 68.545 68.868 -0.033 0.000 0.982 332 T HN 0.297 nan 8.240 nan 0.000 0.508 336 K N -0.666 119.770 120.400 0.059 0.000 2.397 336 K HA 0.469 4.791 4.320 0.002 0.000 0.253 336 K C -0.075 176.537 176.600 0.021 0.000 0.932 336 K CA -0.776 55.535 56.287 0.040 0.000 0.795 336 K CB 2.128 34.639 32.500 0.019 0.000 1.159 336 K HN 0.446 nan 8.250 nan 0.000 0.424 337 c N 1.558 120.179 118.600 0.034 0.000 2.504 337 c HA 0.041 4.613 4.570 0.002 0.000 0.279 337 c C 1.078 175.253 174.090 0.141 0.000 1.358 337 c CA 0.251 56.628 56.329 0.080 0.000 1.747 337 c CB -0.726 41.817 42.510 0.055 0.000 2.037 337 c HN 0.859 nan 8.230 nan 0.000 0.503 338 N N -0.129 118.625 118.700 0.091 0.000 2.240 338 N HA 0.163 4.905 4.740 0.002 0.000 0.240 338 N C -1.235 174.320 175.510 0.075 0.000 1.277 338 N CA 0.070 53.212 53.050 0.154 0.000 0.873 338 N CB 0.585 39.128 38.487 0.093 0.000 1.222 338 N HN 0.430 nan 8.380 nan 0.000 0.507 339 D N 0.303 120.578 120.400 -0.208 0.000 2.661 339 D HA 0.217 4.858 4.640 0.002 0.000 0.228 339 D C -2.846 172.887 176.300 -0.946 0.000 1.210 339 D CA -1.296 52.469 54.000 -0.391 0.000 0.826 339 D CB 2.937 43.597 40.800 -0.234 0.000 1.542 339 D HN -0.148 nan 8.370 nan 0.000 0.447 340 P HA -0.018 nan 4.420 nan 0.000 0.268 340 P C -0.776 176.279 177.300 -0.408 0.000 1.205 340 P CA 0.001 62.642 63.100 -0.765 0.000 0.771 340 P CB 0.394 31.865 31.700 -0.381 0.000 0.858 341 Y N 6.096 126.196 120.300 -0.333 0.000 2.359 341 Y HA 0.265 4.816 4.550 0.002 0.000 0.334 341 Y C -1.856 173.948 175.900 -0.161 0.000 1.058 341 Y CA -1.859 56.117 58.100 -0.207 0.000 1.244 341 Y CB 0.667 39.041 38.460 -0.143 0.000 1.187 341 Y HN 0.338 nan 8.280 nan 0.000 0.510 342 P HA 0.408 nan 4.420 nan 0.000 0.279 342 P C 0.012 177.188 177.300 -0.208 0.000 1.276 342 P CA 0.522 63.414 63.100 -0.346 0.000 0.801 342 P CB 1.948 33.423 31.700 -0.375 0.000 1.127 343 G N -0.657 108.073 108.800 -0.117 0.000 2.705 343 G HA2 -0.117 3.844 3.960 0.002 0.000 0.193 343 G HA3 -0.117 3.844 3.960 0.002 0.000 0.193 343 G C -0.076 174.816 174.900 -0.013 0.000 1.015 343 G CA -0.367 44.707 45.100 -0.043 0.000 0.743 343 G HN 0.605 nan 8.290 nan 0.000 0.476 344 N N 1.055 119.748 118.700 -0.011 0.000 2.397 344 N HA 0.427 5.168 4.740 0.002 0.000 0.291 344 N C -1.661 173.851 175.510 0.004 0.000 1.065 344 N CA -0.575 52.480 53.050 0.009 0.000 0.884 344 N CB 1.666 40.170 38.487 0.030 0.000 1.551 344 N HN 0.174 nan 8.380 nan 0.000 0.487 345 N N 0.512 119.224 118.700 0.020 0.000 2.404 345 N HA 0.315 5.057 4.740 0.002 0.000 0.297 345 N C -0.430 175.123 175.510 0.072 0.000 1.163 345 N CA -0.431 52.647 53.050 0.047 0.000 0.864 345 N CB 0.853 39.379 38.487 0.066 0.000 1.247 345 N HN 0.493 nan 8.380 nan 0.000 0.510 346 N N 0.175 118.941 118.700 0.110 0.000 2.686 346 N HA -0.258 4.483 4.740 0.002 0.000 0.261 346 N C -1.064 174.487 175.510 0.067 0.000 1.001 346 N CA 0.511 53.614 53.050 0.088 0.000 0.764 346 N CB -0.737 37.794 38.487 0.073 0.000 0.898 346 N HN 0.536 nan 8.380 nan 0.000 0.544 347 N N -0.689 118.055 118.700 0.073 0.000 3.348 347 N HA 0.727 5.468 4.740 0.002 0.000 0.233 347 N C -0.810 174.751 175.510 0.085 0.000 1.440 347 N CA 0.415 53.511 53.050 0.076 0.000 0.887 347 N CB 1.553 40.079 38.487 0.065 0.000 1.410 347 N HN 0.347 nan 8.380 nan 0.000 0.502 348 G N -0.767 108.089 108.800 0.094 0.000 2.324 348 G HA2 0.456 4.417 3.960 0.002 0.000 0.293 348 G HA3 0.456 4.417 3.960 0.002 0.000 0.293 348 G C -2.094 172.865 174.900 0.098 0.000 1.297 348 G CA 0.089 45.241 45.100 0.088 0.000 0.853 348 G HN 0.888 nan 8.290 nan 0.000 0.535 349 V N -0.145 119.802 119.914 0.054 0.000 2.888 349 V HA 0.754 4.875 4.120 0.002 0.000 0.309 349 V C 0.008 175.989 176.094 -0.189 0.000 1.114 349 V CA -0.908 61.397 62.300 0.008 0.000 0.940 349 V CB 1.799 33.706 31.823 0.139 0.000 1.021 349 V HN 1.043 nan 8.190 nan 0.000 0.426 350 K N 3.651 123.659 120.400 -0.653 0.000 2.451 350 K HA 0.535 4.856 4.320 0.002 0.000 0.280 350 K C 0.070 176.551 176.600 -0.199 0.000 1.020 350 K CA 0.919 56.883 56.287 -0.539 0.000 1.008 350 K CB 0.565 32.498 32.500 -0.945 0.000 0.917 350 K HN 1.012 nan 8.250 nan 0.000 0.478 351 G N 2.459 111.228 108.800 -0.052 0.000 2.827 351 G HA2 0.692 4.653 3.960 0.002 0.000 0.296 351 G HA3 0.692 4.653 3.960 0.002 0.000 0.296 351 G C -1.551 173.431 174.900 0.138 0.000 1.362 351 G CA -0.803 44.341 45.100 0.073 0.000 0.809 351 G HN 0.653 nan 8.290 nan 0.000 0.522 352 F N -1.367 118.538 119.950 -0.074 0.000 2.831 352 F HA 0.869 5.397 4.527 0.003 0.000 0.318 352 F C -0.552 175.186 175.800 -0.103 0.000 1.174 352 F CA -0.815 57.124 58.000 -0.102 0.000 0.918 352 F CB 1.515 40.431 39.000 -0.140 0.000 1.364 352 F HN 1.220 nan 8.300 nan 0.000 0.475 353 S N -0.496 115.008 115.700 -0.327 0.000 2.587 353 S HA 0.664 5.136 4.470 0.002 0.000 0.269 353 S C -2.444 172.066 174.600 -0.151 0.000 1.154 353 S CA -0.805 57.206 58.200 -0.315 0.000 0.824 353 S CB 1.434 64.535 63.200 -0.164 0.000 1.118 353 S HN 0.846 nan 8.310 nan 0.000 0.462 354 Y N 0.815 121.168 120.300 0.088 0.000 2.345 354 Y HA 0.560 5.112 4.550 0.002 0.000 0.331 354 Y C -0.533 175.453 175.900 0.143 0.000 0.959 354 Y CA -0.722 57.387 58.100 0.014 0.000 1.204 354 Y CB 1.605 40.054 38.460 -0.019 0.000 1.135 354 Y HN 0.592 nan 8.280 nan 0.000 0.477 355 L N 4.303 125.721 121.223 0.324 0.000 2.283 355 L HA 0.405 4.746 4.340 0.002 0.000 0.281 355 L C -0.539 176.485 176.870 0.256 0.000 1.033 355 L CA -0.203 54.782 54.840 0.243 0.000 0.848 355 L CB 0.862 43.032 42.059 0.185 0.000 1.226 355 L HN 0.555 nan 8.230 nan 0.000 0.429 356 D N 2.728 123.251 120.400 0.205 0.000 2.968 356 D HA 0.390 5.032 4.640 0.002 0.000 0.301 356 D C 0.727 177.098 176.300 0.119 0.000 1.226 356 D CA 0.632 54.738 54.000 0.176 0.000 0.746 356 D CB 0.676 41.595 40.800 0.198 0.000 1.278 356 D HN 0.623 nan 8.370 nan 0.000 0.544 357 G N 0.159 109.013 108.800 0.091 0.000 2.622 357 G HA2 -0.379 3.582 3.960 0.002 0.000 0.307 357 G HA3 -0.379 3.582 3.960 0.002 0.000 0.307 357 G C 1.430 176.358 174.900 0.048 0.000 1.226 357 G CA 1.317 46.453 45.100 0.060 0.000 0.997 357 G HN 0.980 nan 8.290 nan 0.000 0.551 358 V N -1.383 118.554 119.914 0.039 0.000 2.626 358 V HA 0.072 4.194 4.120 0.002 0.000 0.252 358 V C 1.724 177.841 176.094 0.038 0.000 1.067 358 V CA 2.685 64.998 62.300 0.022 0.000 1.081 358 V CB -0.576 31.260 31.823 0.023 0.000 0.686 358 V HN 0.719 nan 8.190 nan 0.000 0.468 359 N N 1.136 119.888 118.700 0.088 0.000 2.878 359 N HA 0.100 4.841 4.740 0.002 0.000 0.282 359 N C -0.263 175.391 175.510 0.239 0.000 1.284 359 N CA 0.182 53.330 53.050 0.163 0.000 1.053 359 N CB -0.703 37.862 38.487 0.130 0.000 1.382 359 N HN 0.578 nan 8.380 nan 0.000 0.529 360 T N 0.400 115.043 114.554 0.148 0.000 2.771 360 T HA 0.347 4.699 4.350 0.002 0.000 0.281 360 T C -0.942 173.829 174.700 0.118 0.000 0.982 360 T CA -0.220 61.981 62.100 0.169 0.000 0.978 360 T CB 0.512 69.420 68.868 0.067 0.000 0.930 360 T HN 0.189 nan 8.240 nan 0.000 0.447 361 W N 3.236 124.620 121.300 0.140 0.000 2.839 361 W HA 0.619 5.281 4.660 0.003 0.000 0.334 361 W C -1.004 175.508 176.519 -0.011 0.000 1.064 361 W CA -0.811 56.617 57.345 0.138 0.000 1.236 361 W CB 1.169 30.845 29.460 0.360 0.000 1.405 361 W HN 0.345 nan 8.180 nan 0.000 0.478 362 L N 3.348 124.618 121.223 0.078 0.000 2.317 362 L HA 0.862 5.204 4.340 0.002 0.000 0.281 362 L C 0.683 177.366 176.870 -0.311 0.000 1.024 362 L CA -0.920 53.813 54.840 -0.178 0.000 0.810 362 L CB 1.265 43.226 42.059 -0.163 0.000 1.240 362 L HN 0.559 nan 8.230 nan 0.000 0.427 363 G N 2.182 110.606 108.800 -0.625 0.000 2.417 363 G HA2 0.832 4.793 3.960 0.002 0.000 0.334 363 G HA3 0.832 4.793 3.960 0.002 0.000 0.334 363 G C -1.011 173.538 174.900 -0.585 0.000 1.150 363 G CA -0.502 44.232 45.100 -0.611 0.000 0.923 363 G HN 0.792 nan 8.290 nan 0.000 0.485 364 R N -0.956 118.986 120.500 -0.929 0.000 2.753 364 R HA 0.503 4.845 4.340 0.002 0.000 0.272 364 R C -0.473 175.330 176.300 -0.829 0.000 1.034 364 R CA -0.761 54.929 56.100 -0.683 0.000 0.869 364 R CB 0.222 30.309 30.300 -0.354 0.000 1.264 364 R HN 0.697 nan 8.270 nan 0.000 0.481 365 T N -0.542 113.795 114.554 -0.361 0.000 2.860 365 T HA 0.274 4.626 4.350 0.002 0.000 0.299 365 T C 1.427 176.045 174.700 -0.138 0.000 1.045 365 T CA -0.654 61.359 62.100 -0.145 0.000 1.071 365 T CB 0.597 69.493 68.868 0.046 0.000 0.985 365 T HN 0.549 nan 8.240 nan 0.000 0.537 366 I N 0.630 121.160 120.570 -0.066 0.000 2.277 366 I HA -0.027 4.144 4.170 0.002 0.000 0.243 366 I C 1.977 178.077 176.117 -0.027 0.000 1.094 366 I CA 0.515 61.785 61.300 -0.052 0.000 1.393 366 I CB -0.322 37.664 38.000 -0.023 0.000 1.078 366 I HN 0.690 nan 8.210 nan 0.000 0.417 367 S N 1.466 117.168 115.700 0.003 0.000 2.549 367 S HA 0.072 4.543 4.470 0.002 0.000 0.286 367 S C 1.073 175.685 174.600 0.020 0.000 1.314 367 S CA -0.394 57.818 58.200 0.019 0.000 1.062 367 S CB 0.512 63.744 63.200 0.054 0.000 0.865 367 S HN 0.334 nan 8.310 nan 0.000 0.498 368 I N 2.385 122.965 120.570 0.015 0.000 3.578 368 I HA 0.335 4.507 4.170 0.002 0.000 0.295 368 I C 1.449 177.587 176.117 0.035 0.000 1.280 368 I CA 0.558 61.867 61.300 0.015 0.000 1.347 368 I CB -0.190 37.813 38.000 0.005 0.000 1.051 368 I HN 0.552 nan 8.210 nan 0.000 0.460 369 A N 0.881 123.730 122.820 0.048 0.000 2.013 369 A HA 0.375 4.696 4.320 0.002 0.000 0.204 369 A C 1.245 178.880 177.584 0.086 0.000 1.262 369 A CA 0.746 52.819 52.037 0.060 0.000 0.800 369 A CB -0.135 18.898 19.000 0.055 0.000 0.909 369 A HN 0.550 nan 8.150 nan 0.000 0.472 370 S N -1.406 114.365 115.700 0.119 0.000 2.732 370 S HA 0.595 5.067 4.470 0.002 0.000 0.293 370 S C -0.638 174.089 174.600 0.211 0.000 1.159 370 S CA -0.826 57.477 58.200 0.172 0.000 0.847 370 S CB 0.911 64.259 63.200 0.247 0.000 1.169 370 S HN 0.218 nan 8.310 nan 0.000 0.501 371 R N 1.111 121.767 120.500 0.261 0.000 3.710 371 R HA 0.434 4.776 4.340 0.002 0.000 0.201 371 R C -0.451 176.112 176.300 0.437 0.000 1.641 371 R CA -0.019 56.259 56.100 0.297 0.000 1.390 371 R CB 0.022 30.473 30.300 0.252 0.000 1.341 371 R HN 0.508 nan 8.270 nan 0.000 0.728 372 S N 0.759 116.643 115.700 0.307 0.000 2.594 372 S HA 0.648 5.119 4.470 0.002 0.000 0.296 372 S C -0.145 174.523 174.600 0.114 0.000 1.124 372 S CA 0.120 58.434 58.200 0.190 0.000 1.011 372 S CB 1.405 64.659 63.200 0.089 0.000 1.016 372 S HN 0.835 nan 8.310 nan 0.000 0.485 373 G N 2.702 111.561 108.800 0.098 0.000 2.880 373 G HA2 -0.113 3.848 3.960 0.002 0.000 0.617 373 G HA3 -0.113 3.848 3.960 0.002 0.000 0.617 373 G C -1.310 173.720 174.900 0.217 0.000 1.493 373 G CA -0.053 45.114 45.100 0.111 0.000 0.916 373 G HN 1.263 nan 8.290 nan 0.000 0.553 374 Y N 0.408 120.755 120.300 0.078 0.000 2.424 374 Y HA 0.524 5.076 4.550 0.003 0.000 0.323 374 Y C -0.364 175.583 175.900 0.078 0.000 1.174 374 Y CA -0.095 58.054 58.100 0.082 0.000 1.060 374 Y CB 1.509 40.046 38.460 0.127 0.000 1.314 374 Y HN 1.086 nan 8.280 nan 0.000 0.439 375 E N 5.002 125.054 120.200 -0.246 0.000 2.408 375 E HA 0.604 4.956 4.350 0.002 0.000 0.275 375 E C -1.712 174.804 176.600 -0.140 0.000 0.935 375 E CA -1.293 55.077 56.400 -0.049 0.000 0.775 375 E CB 2.380 32.057 29.700 -0.038 0.000 1.277 375 E HN 0.354 nan 8.360 nan 0.000 0.455 376 M N 2.416 122.041 119.600 0.042 0.000 2.268 376 M HA 0.454 4.935 4.480 0.002 0.000 0.344 376 M C -1.002 175.491 176.300 0.322 0.000 1.106 376 M CA -0.687 54.673 55.300 0.099 0.000 1.010 376 M CB 0.939 33.545 32.600 0.010 0.000 1.649 376 M HN 0.597 nan 8.290 nan 0.000 0.443 377 L N 2.663 124.004 121.223 0.196 0.000 2.381 377 L HA 0.500 4.841 4.340 0.002 0.000 0.274 377 L C 0.106 176.804 176.870 -0.287 0.000 0.988 377 L CA -0.678 54.150 54.840 -0.019 0.000 0.824 377 L CB 2.232 44.238 42.059 -0.089 0.000 1.263 377 L HN 0.623 nan 8.230 nan 0.000 0.410 378 K N 3.130 123.022 120.400 -0.846 0.000 2.310 378 K HA 0.426 4.748 4.320 0.002 0.000 0.290 378 K C -1.167 175.116 176.600 -0.529 0.000 1.077 378 K CA -0.315 55.238 56.287 -1.224 0.000 0.922 378 K CB 0.811 32.341 32.500 -1.617 0.000 1.057 378 K HN 0.393 nan 8.250 nan 0.000 0.479 379 V N 7.608 127.312 119.914 -0.350 0.000 2.327 379 V HA 0.228 4.350 4.120 0.002 0.000 0.272 379 V C -2.348 173.661 176.094 -0.141 0.000 1.019 379 V CA -2.085 60.095 62.300 -0.200 0.000 0.814 379 V CB 1.018 32.755 31.823 -0.143 0.000 1.040 379 V HN 0.797 nan 8.190 nan 0.000 0.440 380 P HA 0.116 nan 4.420 nan 0.000 0.264 380 P C 0.518 177.793 177.300 -0.041 0.000 1.193 380 P CA 0.533 63.589 63.100 -0.073 0.000 0.763 380 P CB 0.173 31.836 31.700 -0.063 0.000 0.810 381 N N 1.366 120.058 118.700 -0.013 0.000 2.714 381 N HA -0.261 4.480 4.740 0.002 0.000 0.250 381 N C 1.062 176.569 175.510 -0.004 0.000 1.117 381 N CA 0.990 54.041 53.050 0.001 0.000 0.719 381 N CB -1.491 36.995 38.487 -0.001 0.000 1.081 381 N HN 0.509 nan 8.380 nan 0.000 0.557 382 A N 0.566 123.378 122.820 -0.013 0.000 1.927 382 A HA -0.191 4.131 4.320 0.002 0.000 0.220 382 A C 2.295 179.880 177.584 0.001 0.000 1.185 382 A CA 1.874 53.899 52.037 -0.019 0.000 0.639 382 A CB -0.365 18.617 19.000 -0.030 0.000 0.820 382 A HN 0.334 nan 8.150 nan 0.000 0.451 383 L N 0.119 121.354 121.223 0.020 0.000 2.079 383 L HA -0.130 4.211 4.340 0.002 0.000 0.210 383 L C 2.397 179.285 176.870 0.030 0.000 1.081 383 L CA 2.957 57.816 54.840 0.032 0.000 0.752 383 L CB -0.499 41.587 42.059 0.045 0.000 0.896 383 L HN 0.589 nan 8.230 nan 0.000 0.433 384 T N -5.289 109.278 114.554 0.022 0.000 3.010 384 T HA 0.142 4.493 4.350 0.002 0.000 0.257 384 T C 0.450 175.156 174.700 0.010 0.000 1.020 384 T CA -0.078 62.034 62.100 0.020 0.000 0.938 384 T CB -0.172 68.708 68.868 0.020 0.000 1.049 384 T HN 0.229 nan 8.240 nan 0.000 0.522 385 D N 2.980 123.381 120.400 0.002 0.000 2.427 385 D HA 0.201 4.842 4.640 0.002 0.000 0.226 385 D C 0.223 176.514 176.300 -0.015 0.000 1.076 385 D CA -0.577 53.419 54.000 -0.007 0.000 0.849 385 D CB 1.249 42.041 40.800 -0.014 0.000 1.052 385 D HN 0.246 nan 8.370 nan 0.000 0.515 386 D N 2.629 123.022 120.400 -0.012 0.000 2.352 386 D HA -0.071 4.571 4.640 0.002 0.000 0.232 386 D C 0.424 176.704 176.300 -0.033 0.000 1.055 386 D CA 0.492 54.480 54.000 -0.019 0.000 0.891 386 D CB 0.100 40.896 40.800 -0.006 0.000 0.897 386 D HN 0.342 nan 8.370 nan 0.000 0.529 387 K N -0.219 120.160 120.400 -0.034 0.000 2.520 387 K HA 0.096 4.417 4.320 0.002 0.000 0.206 387 K C -0.089 176.482 176.600 -0.048 0.000 1.122 387 K CA -0.183 56.079 56.287 -0.041 0.000 1.045 387 K CB 1.020 33.502 32.500 -0.030 0.000 0.932 387 K HN 0.110 nan 8.250 nan 0.000 0.571 388 S N 1.651 117.322 115.700 -0.049 0.000 2.537 388 S HA 0.171 4.642 4.470 0.002 0.000 0.286 388 S C 0.025 174.581 174.600 -0.072 0.000 1.299 388 S CA -0.180 57.986 58.200 -0.057 0.000 1.067 388 S CB 0.921 64.090 63.200 -0.053 0.000 0.864 388 S HN -0.025 nan 8.310 nan 0.000 0.494 389 K N 1.934 122.289 120.400 -0.074 0.000 2.433 389 K HA 0.585 4.906 4.320 0.002 0.000 0.252 389 K C -3.058 173.485 176.600 -0.096 0.000 1.015 389 K CA -2.351 53.887 56.287 -0.082 0.000 0.860 389 K CB 1.156 33.615 32.500 -0.068 0.000 1.359 389 K HN 0.305 nan 8.250 nan 0.000 0.452 390 P HA 0.112 nan 4.420 nan 0.000 0.271 390 P C 0.326 177.558 177.300 -0.114 0.000 1.218 390 P CA 0.124 63.148 63.100 -0.128 0.000 0.780 390 P CB 0.572 32.207 31.700 -0.108 0.000 0.901 391 T N -1.661 112.803 114.554 -0.151 0.000 3.003 391 T HA 0.226 4.578 4.350 0.002 0.000 0.261 391 T C 0.311 174.959 174.700 -0.087 0.000 1.003 391 T CA 0.011 62.047 62.100 -0.107 0.000 0.917 391 T CB 0.267 69.074 68.868 -0.101 0.000 1.084 391 T HN 0.461 nan 8.240 nan 0.000 0.522 395 Q N -0.214 119.858 119.800 0.453 0.000 2.281 395 Q HA 0.535 4.877 4.340 0.002 0.000 0.263 395 Q C -1.100 175.085 176.000 0.308 0.000 0.989 395 Q CA -0.527 55.518 55.803 0.404 0.000 0.852 395 Q CB 1.925 30.976 28.738 0.522 0.000 1.337 395 Q HN 0.559 nan 8.270 nan 0.000 0.418 396 T N 4.989 119.700 114.554 0.261 0.000 2.832 396 T HA 0.256 4.608 4.350 0.002 0.000 0.296 396 T C 0.906 175.786 174.700 0.300 0.000 0.968 396 T CA -0.290 61.946 62.100 0.226 0.000 1.107 396 T CB 0.466 69.436 68.868 0.170 0.000 0.916 396 T HN 0.487 nan 8.240 nan 0.000 0.517 397 I N 2.370 123.138 120.570 0.330 0.000 3.194 397 I HA 0.207 4.379 4.170 0.002 0.000 0.271 397 I C 0.476 176.817 176.117 0.374 0.000 1.150 397 I CA 0.642 62.199 61.300 0.429 0.000 1.440 397 I CB -0.123 38.178 38.000 0.502 0.000 1.276 397 I HN 0.289 nan 8.210 nan 0.000 0.457 398 V N 3.021 123.114 119.914 0.299 0.000 2.638 398 V HA 0.387 4.508 4.120 0.002 0.000 0.306 398 V C 0.023 176.194 176.094 0.128 0.000 1.052 398 V CA -0.753 61.673 62.300 0.209 0.000 0.885 398 V CB 2.758 34.726 31.823 0.240 0.000 0.999 398 V HN 0.039 nan 8.190 nan 0.000 0.424 399 L N 2.820 124.075 121.223 0.052 0.000 2.461 399 L HA 0.217 4.558 4.340 0.002 0.000 0.272 399 L C 1.740 178.595 176.870 -0.024 0.000 1.197 399 L CA 0.242 55.088 54.840 0.009 0.000 0.836 399 L CB 0.135 42.177 42.059 -0.028 0.000 1.105 399 L HN 0.778 nan 8.230 nan 0.000 0.477 400 N N 0.215 118.895 118.700 -0.034 0.000 2.519 400 N HA -0.126 4.615 4.740 0.002 0.000 0.186 400 N C 0.870 176.285 175.510 -0.158 0.000 1.062 400 N CA 1.072 54.081 53.050 -0.068 0.000 0.910 400 N CB 0.264 38.723 38.487 -0.048 0.000 0.958 400 N HN 0.804 nan 8.380 nan 0.000 0.445 401 T N -2.946 111.509 114.554 -0.166 0.000 3.206 401 T HA 0.220 4.572 4.350 0.002 0.000 0.253 401 T C -0.365 174.129 174.700 -0.343 0.000 1.042 401 T CA -0.311 61.642 62.100 -0.246 0.000 0.931 401 T CB 0.271 69.043 68.868 -0.161 0.000 1.029 401 T HN -0.052 nan 8.240 nan 0.000 0.564 402 D N 0.297 120.501 120.400 -0.328 0.000 2.671 402 D HA 0.279 4.921 4.640 0.002 0.000 0.232 402 D C -0.934 175.186 176.300 -0.301 0.000 1.114 402 D CA -0.648 53.158 54.000 -0.322 0.000 0.858 402 D CB 1.528 42.264 40.800 -0.106 0.000 1.544 402 D HN 0.350 nan 8.370 nan 0.000 0.471 403 W N 1.521 122.857 121.300 0.060 0.000 2.216 403 W HA 0.213 4.874 4.660 0.002 0.000 0.326 403 W C 1.395 177.976 176.519 0.103 0.000 1.319 403 W CA -0.277 57.111 57.345 0.071 0.000 1.213 403 W CB 0.775 30.266 29.460 0.051 0.000 1.171 403 W HN 0.280 nan 8.180 nan 0.000 0.557 404 S N 2.038 117.988 115.700 0.416 0.000 3.362 404 S HA 0.981 5.453 4.470 0.002 0.000 0.235 404 S C 0.257 175.035 174.600 0.298 0.000 1.026 404 S CA -0.128 58.266 58.200 0.323 0.000 1.257 404 S CB 1.333 64.750 63.200 0.362 0.000 1.187 404 S HN 0.862 nan 8.310 nan 0.000 0.660 405 G N -0.758 108.223 108.800 0.302 0.000 2.513 405 G HA2 0.320 4.282 3.960 0.002 0.000 0.182 405 G HA3 0.320 4.282 3.960 0.002 0.000 0.182 405 G C -1.686 173.466 174.900 0.420 0.000 1.190 405 G CA -0.768 44.519 45.100 0.310 0.000 0.987 405 G HN 0.528 nan 8.290 nan 0.000 0.479 406 Y N 1.548 121.949 120.300 0.169 0.000 2.511 406 Y HA 0.509 5.060 4.550 0.002 0.000 0.347 406 Y C 1.252 177.215 175.900 0.105 0.000 1.257 406 Y CA -0.257 57.949 58.100 0.177 0.000 1.469 406 Y CB 0.952 39.547 38.460 0.226 0.000 1.353 406 Y HN 0.811 nan 8.280 nan 0.000 0.617 407 S N -0.344 115.416 115.700 0.100 0.000 2.550 407 S HA 0.920 5.391 4.470 0.002 0.000 0.270 407 S C -0.526 173.840 174.600 -0.389 0.000 1.145 407 S CA -0.430 57.590 58.200 -0.301 0.000 0.852 407 S CB 2.090 65.240 63.200 -0.082 0.000 1.119 407 S HN 1.033 nan 8.310 nan 0.000 0.465 408 G N 0.506 108.635 108.800 -1.119 0.000 2.660 408 G HA2 0.673 4.634 3.960 0.002 0.000 0.290 408 G HA3 0.673 4.634 3.960 0.002 0.000 0.290 408 G C -1.000 173.545 174.900 -0.593 0.000 1.432 408 G CA -0.391 44.398 45.100 -0.519 0.000 0.807 408 G HN 1.362 nan 8.290 nan 0.000 0.485 409 S N -0.986 114.601 115.700 -0.189 0.000 2.608 409 S HA 0.908 5.379 4.470 0.002 0.000 0.291 409 S C -0.653 174.123 174.600 0.293 0.000 1.146 409 S CA -0.620 57.542 58.200 -0.063 0.000 1.043 409 S CB 1.408 64.556 63.200 -0.086 0.000 1.037 409 S HN 1.826 nan 8.310 nan 0.000 0.520 410 F N -1.530 118.498 119.950 0.130 0.000 2.719 410 F HA 0.777 5.306 4.527 0.002 0.000 0.309 410 F C -1.581 174.280 175.800 0.101 0.000 1.138 410 F CA -1.295 56.782 58.000 0.127 0.000 0.943 410 F CB 1.137 40.216 39.000 0.132 0.000 1.304 410 F HN 0.602 nan 8.300 nan 0.000 0.445 411 M N 2.116 121.745 119.600 0.048 0.000 2.520 411 M HA 0.280 4.761 4.480 0.002 0.000 0.283 411 M C -1.152 175.179 176.300 0.053 0.000 1.237 411 M CA -0.672 54.551 55.300 -0.128 0.000 0.885 411 M CB 2.354 34.877 32.600 -0.129 0.000 1.727 411 M HN 0.895 nan 8.290 nan 0.000 0.468 412 D N 0.931 121.354 120.400 0.039 0.000 2.311 412 D HA 0.856 5.498 4.640 0.002 0.000 0.284 412 D C -0.618 175.689 176.300 0.011 0.000 1.182 412 D CA 0.489 54.596 54.000 0.179 0.000 1.111 412 D CB 0.982 41.918 40.800 0.228 0.000 1.176 412 D HN 0.893 nan 8.370 nan 0.000 0.539 413 A N -1.375 121.580 122.820 0.225 0.000 2.563 413 A HA 0.224 4.545 4.320 0.002 0.000 0.527 413 A C -0.694 176.968 177.584 0.131 0.000 0.593 413 A CA -0.539 51.601 52.037 0.172 0.000 0.401 413 A CB -0.718 18.369 19.000 0.144 0.000 2.825 413 A HN 0.355 nan 8.150 nan 0.000 0.490 414 E N 0.017 120.275 120.200 0.097 0.000 2.351 414 E HA 0.626 4.978 4.350 0.002 0.000 0.255 414 E C 0.788 177.414 176.600 0.044 0.000 1.188 414 E CA 0.846 57.286 56.400 0.067 0.000 0.940 414 E CB 0.768 30.499 29.700 0.051 0.000 1.094 414 E HN 2.477 nan 8.360 nan 0.000 0.474 415 G N 0.547 109.359 108.800 0.021 0.000 2.592 415 G HA2 -0.168 3.793 3.960 0.002 0.000 0.684 415 G HA3 -0.168 3.793 3.960 0.002 0.000 0.684 415 G C -0.126 174.755 174.900 -0.031 0.000 1.291 415 G CA -0.226 44.872 45.100 -0.003 0.000 0.891 415 G HN 0.398 nan 8.290 nan 0.000 0.544 416 E N -1.006 119.162 120.200 -0.052 0.000 2.474 416 E HA 0.349 4.700 4.350 0.002 0.000 0.195 416 E C 1.026 177.537 176.600 -0.147 0.000 1.039 416 E CA 0.882 57.231 56.400 -0.085 0.000 0.881 416 E CB 0.170 29.833 29.700 -0.063 0.000 0.970 416 E HN 1.050 nan 8.360 nan 0.000 0.486 417 c N -1.574 116.939 118.600 -0.145 0.000 3.171 417 c HA 0.597 5.168 4.570 0.002 0.000 0.308 417 c C -0.895 173.120 174.090 -0.124 0.000 1.334 417 c CA -1.502 54.711 56.329 -0.194 0.000 1.473 417 c CB 0.197 42.641 42.510 -0.112 0.000 1.866 417 c HN -0.010 nan 8.230 nan 0.000 0.465 418 Y N 0.838 121.110 120.300 -0.046 0.000 2.327 418 Y HA 0.529 5.080 4.550 0.002 0.000 0.336 418 Y C 0.983 176.811 175.900 -0.120 0.000 1.035 418 Y CA -0.325 57.737 58.100 -0.063 0.000 1.165 418 Y CB 0.525 38.970 38.460 -0.024 0.000 1.181 418 Y HN 0.729 nan 8.280 nan 0.000 0.494 419 R N 2.925 123.436 120.500 0.019 0.000 2.210 419 R HA 0.577 4.918 4.340 0.002 0.000 0.338 419 R C -0.286 175.853 176.300 -0.268 0.000 1.062 419 R CA -0.510 55.505 56.100 -0.143 0.000 0.902 419 R CB 0.158 30.390 30.300 -0.113 0.000 1.050 419 R HN 0.846 nan 8.270 nan 0.000 0.461 420 A N 4.141 126.707 122.820 -0.423 0.000 2.540 420 A HA 0.201 4.522 4.320 0.002 0.000 0.239 420 A C -0.331 176.999 177.584 -0.424 0.000 1.061 420 A CA -0.121 51.507 52.037 -0.681 0.000 0.758 420 A CB 0.046 18.256 19.000 -1.317 0.000 0.991 420 A HN 0.882 nan 8.150 nan 0.000 0.502 421 c N 0.805 119.146 118.600 -0.432 0.000 3.154 421 c HA 0.940 5.511 4.570 0.002 0.000 0.312 421 c C -0.637 173.199 174.090 -0.424 0.000 1.349 421 c CA -0.470 55.485 56.329 -0.622 0.000 1.518 421 c CB 1.205 42.759 42.510 -1.593 0.000 1.934 421 c HN 1.064 nan 8.230 nan 0.000 0.462 422 F N -0.312 119.337 119.950 -0.501 0.000 2.741 422 F HA 0.771 5.299 4.527 0.002 0.000 0.311 422 F C -1.383 174.353 175.800 -0.107 0.000 1.149 422 F CA -1.227 56.478 58.000 -0.492 0.000 0.930 422 F CB 0.780 39.077 39.000 -1.172 0.000 1.312 422 F HN 0.718 nan 8.300 nan 0.000 0.450 423 Y N -0.160 120.146 120.300 0.010 0.000 2.570 423 Y HA 0.900 5.452 4.550 0.002 0.000 0.345 423 Y C -1.905 173.984 175.900 -0.019 0.000 1.014 423 Y CA -1.987 56.061 58.100 -0.087 0.000 1.063 423 Y CB 1.617 40.011 38.460 -0.111 0.000 1.272 423 Y HN 0.594 nan 8.280 nan 0.000 0.477 424 V N 1.838 121.734 119.914 -0.030 0.000 2.588 424 V HA 0.318 4.440 4.120 0.002 0.000 0.304 424 V C -0.583 175.588 176.094 0.128 0.000 1.042 424 V CA -1.030 61.210 62.300 -0.100 0.000 0.877 424 V CB 1.562 33.227 31.823 -0.264 0.000 0.996 424 V HN 0.893 nan 8.190 nan 0.000 0.425 425 E N 4.394 124.719 120.200 0.208 0.000 2.229 425 E HA 0.415 4.767 4.350 0.002 0.000 0.283 425 E C -1.195 175.503 176.600 0.163 0.000 1.030 425 E CA -0.532 55.992 56.400 0.206 0.000 0.836 425 E CB 0.937 30.787 29.700 0.249 0.000 1.068 425 E HN 0.646 nan 8.360 nan 0.000 0.401 426 L N 7.059 128.368 121.223 0.142 0.000 2.314 426 L HA 0.377 4.718 4.340 0.002 0.000 0.275 426 L C -0.083 176.882 176.870 0.159 0.000 1.068 426 L CA -0.546 54.396 54.840 0.171 0.000 0.894 426 L CB 0.269 42.427 42.059 0.165 0.000 1.275 426 L HN 0.512 nan 8.230 nan 0.000 0.432 427 I N 3.622 124.284 120.570 0.152 0.000 2.556 427 I HA 0.206 4.378 4.170 0.002 0.000 0.284 427 I C 0.286 176.443 176.117 0.068 0.000 1.114 427 I CA -0.055 61.292 61.300 0.077 0.000 1.418 427 I CB 0.298 38.298 38.000 0.000 0.000 1.394 427 I HN 0.492 nan 8.210 nan 0.000 0.552 428 R N 4.218 124.762 120.500 0.074 0.000 2.750 428 R HA 0.774 5.115 4.340 0.002 0.000 0.281 428 R C 0.185 176.472 176.300 -0.022 0.000 0.972 428 R CA -0.447 55.697 56.100 0.073 0.000 0.912 428 R CB 1.488 31.934 30.300 0.243 0.000 1.187 428 R HN 0.910 nan 8.270 nan 0.000 0.464 429 G N 1.754 110.354 108.800 -0.334 0.000 2.466 429 G HA2 -0.244 3.718 3.960 0.002 0.000 0.218 429 G HA3 -0.244 3.718 3.960 0.002 0.000 0.218 429 G C -0.860 173.756 174.900 -0.474 0.000 1.237 429 G CA -0.703 44.016 45.100 -0.636 0.000 0.954 429 G HN 0.507 nan 8.290 nan 0.000 0.580 430 R N 1.717 121.969 120.500 -0.413 0.000 2.590 430 R HA 0.330 4.671 4.340 0.002 0.000 0.274 430 R C -1.140 174.993 176.300 -0.277 0.000 1.061 430 R CA -0.558 55.340 56.100 -0.336 0.000 1.081 430 R CB 0.930 31.056 30.300 -0.289 0.000 0.984 430 R HN 0.435 nan 8.270 nan 0.000 0.448 431 P HA 0.005 nan 4.420 nan 0.000 0.245 431 P C 0.088 177.189 177.300 -0.331 0.000 1.199 431 P CA 0.566 63.502 63.100 -0.273 0.000 0.807 431 P CB 0.509 32.090 31.700 -0.199 0.000 1.002 432 K N 0.925 121.045 120.400 -0.466 0.000 2.097 432 K HA -0.022 4.300 4.320 0.002 0.000 0.205 432 K C 0.774 177.134 176.600 -0.400 0.000 1.050 432 K CA 0.981 56.936 56.287 -0.554 0.000 0.938 432 K CB -0.179 31.573 32.500 -1.247 0.000 0.718 432 K HN 0.417 nan 8.250 nan 0.000 0.442 433 E N 1.984 121.926 120.200 -0.430 0.000 2.546 433 E HA 0.021 4.372 4.350 0.002 0.000 0.227 433 E C -0.502 175.853 176.600 -0.409 0.000 1.009 433 E CA -0.221 55.982 56.400 -0.329 0.000 0.813 433 E CB 0.607 30.126 29.700 -0.301 0.000 1.269 433 E HN 0.159 nan 8.360 nan 0.000 0.432 434 D N 1.365 121.547 120.400 -0.363 0.000 2.336 434 D HA -0.084 4.558 4.640 0.002 0.000 0.229 434 D C 0.943 176.939 176.300 -0.506 0.000 1.061 434 D CA 0.158 53.888 54.000 -0.450 0.000 0.875 434 D CB 0.196 40.761 40.800 -0.392 0.000 0.904 434 D HN 0.127 nan 8.370 nan 0.000 0.525 435 K N 0.069 120.235 120.400 -0.391 0.000 2.365 435 K HA 0.024 4.346 4.320 0.002 0.000 0.199 435 K C 0.848 177.211 176.600 -0.394 0.000 1.045 435 K CA 0.593 56.685 56.287 -0.326 0.000 0.962 435 K CB 0.302 32.691 32.500 -0.185 0.000 0.759 435 K HN 0.254 nan 8.250 nan 0.000 0.469 436 V N -3.355 116.232 119.914 -0.545 0.000 2.850 436 V HA 0.271 4.393 4.120 0.002 0.000 0.315 436 V C -0.060 175.610 176.094 -0.706 0.000 1.064 436 V CA -1.009 60.916 62.300 -0.625 0.000 0.979 436 V CB 1.137 32.264 31.823 -1.160 0.000 1.039 436 V HN 0.182 nan 8.190 nan 0.000 0.452 437 W N 1.166 122.243 121.300 -0.372 0.000 3.278 437 W HA 0.362 5.024 4.660 0.002 0.000 0.308 437 W C 0.644 177.094 176.519 -0.116 0.000 1.253 437 W CA -0.555 56.672 57.345 -0.195 0.000 1.759 437 W CB 0.309 29.737 29.460 -0.054 0.000 1.093 437 W HN 0.785 nan 8.180 nan 0.000 0.648 438 W N -0.498 120.833 121.300 0.052 0.000 2.703 438 W HA 0.786 5.448 4.660 0.003 0.000 0.359 438 W C -0.773 175.681 176.519 -0.107 0.000 1.168 438 W CA -1.054 56.277 57.345 -0.023 0.000 1.177 438 W CB 0.328 29.762 29.460 -0.043 0.000 1.434 438 W HN -0.533 nan 8.180 nan 0.000 0.618 439 T N 1.400 116.181 114.554 0.379 0.000 2.928 439 T HA 0.416 4.768 4.350 0.002 0.000 0.296 439 T C -0.878 173.973 174.700 0.252 0.000 1.000 439 T CA -0.199 62.039 62.100 0.230 0.000 0.989 439 T CB 2.113 70.991 68.868 0.016 0.000 1.005 439 T HN 0.519 nan 8.240 nan 0.000 0.442 440 S N 2.088 117.939 115.700 0.252 0.000 2.973 440 S HA 0.809 5.281 4.470 0.002 0.000 0.317 440 S C -1.743 172.889 174.600 0.053 0.000 1.196 440 S CA -0.709 57.523 58.200 0.052 0.000 0.894 440 S CB 1.236 64.346 63.200 -0.151 0.000 1.292 440 S HN 0.951 nan 8.310 nan 0.000 0.614 441 N N -0.389 118.316 118.700 0.010 0.000 3.227 441 N HA 0.375 5.116 4.740 0.002 0.000 0.241 441 N C -1.581 173.952 175.510 0.039 0.000 1.480 441 N CA -0.351 52.726 53.050 0.046 0.000 0.886 441 N CB 1.081 39.594 38.487 0.043 0.000 1.406 441 N HN 0.716 nan 8.380 nan 0.000 0.514 442 S N -0.535 115.210 115.700 0.075 0.000 2.709 442 S HA 0.793 5.264 4.470 0.002 0.000 0.302 442 S C -0.678 173.966 174.600 0.073 0.000 1.127 442 S CA -0.799 57.453 58.200 0.085 0.000 0.905 442 S CB 1.356 64.622 63.200 0.109 0.000 1.151 442 S HN 0.536 nan 8.310 nan 0.000 0.510 443 I N 0.999 121.599 120.570 0.050 0.000 2.569 443 I HA 0.664 4.836 4.170 0.002 0.000 0.296 443 I C -1.025 175.081 176.117 -0.018 0.000 1.028 443 I CA -1.118 60.138 61.300 -0.072 0.000 1.082 443 I CB 2.027 39.733 38.000 -0.491 0.000 1.264 443 I HN 0.525 nan 8.210 nan 0.000 0.429 444 V N 5.324 125.225 119.914 -0.023 0.000 2.656 444 V HA 0.778 4.899 4.120 0.002 0.000 0.307 444 V C -0.635 175.396 176.094 -0.106 0.000 1.051 444 V CA -0.034 62.242 62.300 -0.039 0.000 0.893 444 V CB 2.207 34.028 31.823 -0.004 0.000 0.999 444 V HN 0.889 nan 8.190 nan 0.000 0.426 445 S N 7.637 123.261 115.700 -0.126 0.000 2.546 445 S HA 0.860 5.331 4.470 0.002 0.000 0.274 445 S C -1.084 173.335 174.600 -0.301 0.000 1.121 445 S CA -0.946 57.154 58.200 -0.167 0.000 0.887 445 S CB 2.095 65.419 63.200 0.206 0.000 1.094 445 S HN 0.682 nan 8.310 nan 0.000 0.474 446 M N 1.137 120.312 119.600 -0.707 0.000 2.658 446 M HA 0.647 5.129 4.480 0.002 0.000 0.295 446 M C -1.005 174.966 176.300 -0.547 0.000 1.248 446 M CA -0.424 54.515 55.300 -0.602 0.000 0.843 446 M CB 1.459 33.678 32.600 -0.636 0.000 1.749 446 M HN 0.864 nan 8.290 nan 0.000 0.464 447 c N 0.100 118.421 118.600 -0.465 0.000 3.080 447 c HA 0.732 5.304 4.570 0.002 0.000 0.307 447 c C 0.434 174.290 174.090 -0.389 0.000 1.311 447 c CA -0.745 55.335 56.329 -0.414 0.000 1.533 447 c CB 2.189 44.365 42.510 -0.557 0.000 1.970 447 c HN 1.000 nan 8.230 nan 0.000 0.467 448 S N 0.848 116.227 115.700 -0.535 0.000 2.617 448 S HA 0.639 5.110 4.470 0.002 0.000 0.269 448 S C -0.373 173.992 174.600 -0.392 0.000 1.292 448 S CA -0.282 57.387 58.200 -0.886 0.000 1.010 448 S CB 1.293 63.768 63.200 -1.208 0.000 0.944 448 S HN 0.950 nan 8.310 nan 0.000 0.536 449 S N -0.052 115.389 115.700 -0.431 0.000 2.542 449 S HA 0.506 4.977 4.470 0.002 0.000 0.293 449 S C 0.876 175.273 174.600 -0.339 0.000 1.089 449 S CA -0.186 57.880 58.200 -0.224 0.000 0.961 449 S CB 1.304 64.446 63.200 -0.096 0.000 1.062 449 S HN 0.978 nan 8.310 nan 0.000 0.483 450 T N 0.367 114.775 114.554 -0.242 0.000 3.113 450 T HA 0.198 4.550 4.350 0.002 0.000 0.256 450 T C 0.406 174.951 174.700 -0.259 0.000 1.131 450 T CA 0.232 62.184 62.100 -0.246 0.000 1.074 450 T CB -0.166 68.616 68.868 -0.144 0.000 0.944 450 T HN 0.491 nan 8.240 nan 0.000 0.516 451 E N 0.964 121.042 120.200 -0.204 0.000 2.312 451 E HA 0.376 4.727 4.350 0.002 0.000 0.259 451 E C -0.982 175.478 176.600 -0.233 0.000 1.122 451 E CA -0.937 55.403 56.400 -0.101 0.000 0.922 451 E CB 0.497 30.187 29.700 -0.016 0.000 1.109 451 E HN 0.369 nan 8.360 nan 0.000 0.442 452 F N 1.295 121.257 119.950 0.020 0.000 2.318 452 F HA 0.252 4.780 4.527 0.003 0.000 0.356 452 F C 0.253 176.089 175.800 0.061 0.000 1.109 452 F CA -0.332 57.698 58.000 0.050 0.000 1.234 452 F CB 0.037 39.074 39.000 0.060 0.000 1.545 452 F HN -0.006 nan 8.300 nan 0.000 0.534 453 L N 1.613 122.923 121.223 0.146 0.000 2.417 453 L HA 0.421 4.762 4.340 0.002 0.000 0.268 453 L C 1.204 178.180 176.870 0.178 0.000 1.158 453 L CA -0.615 54.313 54.840 0.146 0.000 0.819 453 L CB 0.447 42.584 42.059 0.130 0.000 1.112 453 L HN 0.537 nan 8.230 nan 0.000 0.458 454 G N 1.465 110.354 108.800 0.148 0.000 2.544 454 G HA2 0.286 4.247 3.960 0.002 0.000 0.242 454 G HA3 0.286 4.247 3.960 0.002 0.000 0.242 454 G C -0.476 174.539 174.900 0.191 0.000 1.247 454 G CA -0.446 44.739 45.100 0.140 0.000 0.840 454 G HN 0.723 nan 8.290 nan 0.000 0.578 455 Q N -0.324 119.601 119.800 0.208 0.000 2.257 455 Q HA 0.602 4.944 4.340 0.002 0.000 0.262 455 Q C -1.333 174.847 176.000 0.301 0.000 0.997 455 Q CA -1.033 54.946 55.803 0.293 0.000 0.873 455 Q CB 2.255 31.172 28.738 0.298 0.000 1.312 455 Q HN 0.509 nan 8.270 nan 0.000 0.450 456 W N 1.962 123.332 121.300 0.118 0.000 2.992 456 W HA 0.348 5.010 4.660 0.002 0.000 0.342 456 W C -1.535 174.867 176.519 -0.195 0.000 1.176 456 W CA -1.054 56.210 57.345 -0.135 0.000 1.118 456 W CB 1.780 31.000 29.460 -0.400 0.000 1.457 456 W HN 0.887 nan 8.180 nan 0.000 0.573 457 D N 0.394 120.624 120.400 -0.284 0.000 2.228 457 D HA 0.317 4.958 4.640 0.002 0.000 0.247 457 D C -1.265 174.596 176.300 -0.732 0.000 0.995 457 D CA -0.399 53.445 54.000 -0.260 0.000 0.903 457 D CB 1.524 42.251 40.800 -0.121 0.000 1.205 457 D HN 0.357 nan 8.370 nan 0.000 0.459 458 W N 1.669 122.913 121.300 -0.093 0.000 2.433 458 W HA 0.294 4.956 4.660 0.003 0.000 0.288 458 W C -2.260 174.221 176.519 -0.064 0.000 0.986 458 W CA -1.533 55.738 57.345 -0.123 0.000 1.680 458 W CB 1.293 30.740 29.460 -0.022 0.000 1.615 458 W HN 0.163 nan 8.180 nan 0.000 0.416 459 P HA 0.079 nan 4.420 nan 0.000 0.278 459 P C 0.564 177.924 177.300 0.101 0.000 1.266 459 P CA -0.053 63.082 63.100 0.058 0.000 0.807 459 P CB 1.859 33.546 31.700 -0.023 0.000 1.094 460 D N 0.772 121.245 120.400 0.122 0.000 2.116 460 D HA -0.146 4.496 4.640 0.002 0.000 0.193 460 D C 1.457 177.831 176.300 0.123 0.000 0.998 460 D CA 2.864 56.948 54.000 0.140 0.000 0.836 460 D CB -0.645 40.255 40.800 0.167 0.000 0.951 460 D HN 0.690 nan 8.370 nan 0.000 0.449 461 G N -0.964 107.895 108.800 0.098 0.000 2.195 461 G HA2 -0.167 3.794 3.960 0.002 0.000 0.246 461 G HA3 -0.167 3.794 3.960 0.002 0.000 0.246 461 G C 0.378 175.349 174.900 0.118 0.000 0.984 461 G CA 0.474 45.624 45.100 0.084 0.000 0.633 461 G HN 0.794 nan 8.290 nan 0.000 0.525 462 A N 0.236 123.155 122.820 0.166 0.000 2.316 462 A HA 0.689 5.011 4.320 0.002 0.000 0.284 462 A C 0.375 178.064 177.584 0.175 0.000 1.115 462 A CA -0.146 52.032 52.037 0.234 0.000 0.812 462 A CB 0.545 19.759 19.000 0.357 0.000 1.064 462 A HN 0.276 nan 8.150 nan 0.000 0.489 463 K N 2.825 123.294 120.400 0.114 0.000 2.281 463 K HA 0.251 4.572 4.320 0.002 0.000 0.272 463 K C 0.442 177.097 176.600 0.093 0.000 1.048 463 K CA -0.634 55.590 56.287 -0.104 0.000 0.898 463 K CB 1.037 33.115 32.500 -0.702 0.000 1.128 463 K HN 0.608 nan 8.250 nan 0.000 0.460 464 I N 3.110 123.774 120.570 0.156 0.000 2.248 464 I HA -0.327 3.844 4.170 0.002 0.000 0.248 464 I C 2.257 178.516 176.117 0.238 0.000 1.107 464 I CA 1.793 63.239 61.300 0.244 0.000 1.373 464 I CB -0.634 37.400 38.000 0.057 0.000 1.055 464 I HN 0.724 nan 8.210 nan 0.000 0.418 465 E N 0.445 120.684 120.200 0.065 0.000 2.130 465 E HA -0.285 4.067 4.350 0.002 0.000 0.196 465 E C 2.095 178.815 176.600 0.200 0.000 0.998 465 E CA 1.573 58.014 56.400 0.067 0.000 0.806 465 E CB -0.736 28.947 29.700 -0.028 0.000 0.738 465 E HN 0.391 nan 8.360 nan 0.000 0.459 466 Y N -0.089 120.282 120.300 0.118 0.000 2.333 466 Y HA -0.067 4.484 4.550 0.002 0.000 0.290 466 Y C 1.718 177.595 175.900 -0.038 0.000 1.144 466 Y CA 0.370 58.468 58.100 -0.004 0.000 1.228 466 Y CB -0.602 37.790 38.460 -0.113 0.000 0.985 466 Y HN 0.065 nan 8.280 nan 0.000 0.542 467 F N -0.738 119.386 119.950 0.290 0.000 2.811 467 F HA 0.079 4.608 4.527 0.002 0.000 0.301 467 F C 1.015 176.938 175.800 0.206 0.000 1.151 467 F CA 0.006 58.172 58.000 0.277 0.000 1.412 467 F CB -0.230 39.022 39.000 0.420 0.000 1.113 467 F HN -0.172 nan 8.300 nan 0.000 0.579 468 L N 0.000 121.399 121.223 0.294 0.000 2.949 468 L HA 0.000 4.341 4.340 0.002 0.000 0.249 468 L CA 0.000 54.955 54.840 0.191 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