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 1eov_1_A DATA FIRST_RESID 71 DATA SEQUENCE AKDNYGKLPL IQSRDSDRTG QKRVKFVDLD EAKDSDKEVL FRARVHNTRQ DATA SEQUENCE QGATLAFLTL RQQASLIQGL VKANKEGTIS KNMVKWAGSL NLESIVLVRG DATA SEQUENCE IVKKVDEPIK SATVQNLEIH ITKIYTISET PEALPILLED ASRSEAEAEA DATA SEQUENCE AGLPVVNLDT RLDYRVIDLR TVTNQAIFRI QAGVCELFRE YLATKKFTEV DATA SEQUENCE HTPKLLGAPS EGGSSVFEVT YFKGKAYLAQ SPQFNKQQLI VADFERVYEI DATA SEQUENCE GPVFRAENSN THRHMTEFTG LDMEMAFEEH YHEVLDTLSE LFVFIFSELP DATA SEQUENCE KRFAHEIELV RKQYPVEEFK LPKDGKMVRL TYKEGIEMLR AAGKEIGDFE DATA SEQUENCE DLSTENEKFL GKLVRDKYDT DFYILDKFPL EIRPFYTMPD PANPKYSNSY DATA SEQUENCE DFFMRGEEIL SGAQRIHDHA LLQERMKAHG LSPEDPGLKD YCDGFSYGCP DATA SEQUENCE PHAGGGIGLE RVVMFYLDLK NIRRASLFPR DPKRLRP 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 71 A HA 0.000 nan 4.320 nan 0.000 0.244 71 A C 0.000 177.601 177.584 0.029 0.000 1.274 71 A CA 0.000 52.044 52.037 0.012 0.000 0.836 71 A CB 0.000 19.010 19.000 0.017 0.000 0.831 72 K N 1.023 121.401 120.400 -0.036 0.000 3.045 72 K HA 0.226 4.545 4.320 -0.001 0.000 0.211 72 K C -0.657 175.761 176.600 -0.302 0.000 1.141 72 K CA -0.260 55.928 56.287 -0.164 0.000 1.036 72 K CB 0.754 33.138 32.500 -0.194 0.000 0.851 72 K HN 0.485 nan 8.250 nan 0.000 0.462 73 D N 0.321 120.637 120.400 -0.140 0.000 2.469 73 D HA 0.087 4.726 4.640 -0.001 0.000 0.215 73 D C 0.400 176.726 176.300 0.044 0.000 1.154 73 D CA 0.174 54.130 54.000 -0.074 0.000 0.832 73 D CB 0.617 41.397 40.800 -0.032 0.000 1.008 73 D HN 0.123 nan 8.370 nan 0.000 0.506 74 N N 0.230 118.910 118.700 -0.033 0.000 2.236 74 N HA 0.036 4.775 4.740 -0.001 0.000 0.196 74 N C -0.189 175.134 175.510 -0.311 0.000 1.114 74 N CA 0.104 53.116 53.050 -0.064 0.000 0.859 74 N CB 1.090 39.573 38.487 -0.008 0.000 0.982 74 N HN 0.341 nan 8.380 nan 0.000 0.493 75 Y N -2.644 117.378 120.300 -0.464 0.000 2.689 75 Y HA 0.679 5.229 4.550 -0.001 0.000 0.333 75 Y C -0.003 175.494 175.900 -0.671 0.000 1.208 75 Y CA -0.976 56.657 58.100 -0.778 0.000 1.055 75 Y CB 0.859 38.847 38.460 -0.787 0.000 1.304 75 Y HN 0.004 nan 8.280 nan 0.000 0.455 76 G N 1.212 109.432 108.800 -0.967 0.000 2.371 76 G HA2 0.091 4.050 3.960 -0.001 0.000 0.663 76 G HA3 0.091 4.050 3.960 -0.001 0.000 0.663 76 G C -1.883 173.061 174.900 0.074 0.000 1.311 76 G CA -0.844 43.899 45.100 -0.596 0.000 0.985 76 G HN 0.880 nan 8.290 nan 0.000 0.566 77 K N -0.114 120.379 120.400 0.155 0.000 2.368 77 K HA 0.497 4.816 4.320 -0.001 0.000 0.282 77 K C 0.313 176.967 176.600 0.091 0.000 1.035 77 K CA -0.658 55.751 56.287 0.203 0.000 0.973 77 K CB 0.525 33.129 32.500 0.172 0.000 0.957 77 K HN 0.449 nan 8.250 nan 0.000 0.474 78 L N 6.002 127.277 121.223 0.087 0.000 2.468 78 L HA 0.405 4.744 4.340 -0.001 0.000 0.254 78 L C -2.042 174.817 176.870 -0.019 0.000 1.171 78 L CA -2.020 52.804 54.840 -0.027 0.000 0.809 78 L CB 0.109 42.143 42.059 -0.040 0.000 1.155 78 L HN 0.679 nan 8.230 nan 0.000 0.473 79 P HA 0.099 nan 4.420 nan 0.000 0.269 79 P C -0.973 176.319 177.300 -0.014 0.000 1.215 79 P CA -0.366 62.713 63.100 -0.034 0.000 0.780 79 P CB 0.300 31.968 31.700 -0.053 0.000 0.898 80 L N 3.491 124.711 121.223 -0.005 0.000 2.499 80 L HA 0.069 4.408 4.340 -0.001 0.000 0.273 80 L C -0.181 176.687 176.870 -0.003 0.000 1.195 80 L CA 0.551 55.392 54.840 0.003 0.000 0.882 80 L CB -0.468 41.594 42.059 0.005 0.000 1.133 80 L HN 0.225 nan 8.230 nan 0.000 0.483 81 I N 6.406 126.977 120.570 0.002 0.000 2.389 81 I HA 0.048 4.217 4.170 -0.001 0.000 0.295 81 I C 0.705 176.823 176.117 0.001 0.000 1.117 81 I CA 0.490 61.789 61.300 -0.001 0.000 1.317 81 I CB 0.043 38.046 38.000 0.005 0.000 1.431 81 I HN 0.762 nan 8.210 nan 0.000 0.521 82 Q N 3.279 123.077 119.800 -0.003 0.000 2.159 82 Q HA 0.174 4.513 4.340 -0.001 0.000 0.217 82 Q C 0.231 176.230 176.000 -0.003 0.000 0.818 82 Q CA -0.123 55.679 55.803 -0.002 0.000 1.008 82 Q CB 0.771 29.507 28.738 -0.004 0.000 1.148 82 Q HN 0.770 nan 8.270 nan 0.000 0.491 83 S N 1.263 116.961 115.700 -0.004 0.000 3.749 83 S HA -0.162 4.307 4.470 -0.001 0.000 0.348 83 S C 0.037 174.633 174.600 -0.007 0.000 1.045 83 S CA 0.523 58.720 58.200 -0.004 0.000 1.051 83 S CB -1.000 62.199 63.200 -0.001 0.000 0.898 83 S HN 0.432 nan 8.310 nan 0.000 0.472 84 R N 1.913 122.407 120.500 -0.010 0.000 2.442 84 R HA 0.250 4.589 4.340 -0.001 0.000 0.291 84 R C 0.892 177.185 176.300 -0.012 0.000 1.069 84 R CA -0.012 56.081 56.100 -0.012 0.000 1.022 84 R CB 0.206 30.496 30.300 -0.016 0.000 0.976 84 R HN 0.147 nan 8.270 nan 0.000 0.443 85 D N 1.805 122.199 120.400 -0.010 0.000 2.123 85 D HA -0.190 4.450 4.640 -0.001 0.000 0.196 85 D C 1.305 177.599 176.300 -0.011 0.000 0.992 85 D CA 2.241 56.236 54.000 -0.009 0.000 0.833 85 D CB -0.108 40.688 40.800 -0.007 0.000 0.954 85 D HN 0.695 nan 8.370 nan 0.000 0.455 86 S N 0.304 115.996 115.700 -0.014 0.000 2.474 86 S HA -0.133 4.336 4.470 -0.001 0.000 0.235 86 S C 1.183 175.771 174.600 -0.021 0.000 0.997 86 S CA 0.796 58.986 58.200 -0.016 0.000 0.949 86 S CB -0.044 63.146 63.200 -0.017 0.000 0.766 86 S HN -0.018 nan 8.310 nan 0.000 0.517 87 D N 1.332 121.719 120.400 -0.023 0.000 2.349 87 D HA 0.152 4.791 4.640 -0.001 0.000 0.224 87 D C 0.427 176.711 176.300 -0.026 0.000 1.029 87 D CA 0.152 54.133 54.000 -0.031 0.000 0.879 87 D CB 0.009 40.788 40.800 -0.035 0.000 0.906 87 D HN 0.434 nan 8.370 nan 0.000 0.528 88 R N 0.011 120.501 120.500 -0.017 0.000 2.347 88 R HA 0.163 4.502 4.340 -0.001 0.000 0.304 88 R C 1.384 177.677 176.300 -0.011 0.000 1.072 88 R CA 0.247 56.340 56.100 -0.012 0.000 0.980 88 R CB 0.918 31.214 30.300 -0.006 0.000 0.986 88 R HN 0.109 nan 8.270 nan 0.000 0.448 89 T N -1.084 113.465 114.554 -0.008 0.000 3.034 89 T HA 0.140 4.489 4.350 -0.001 0.000 0.248 89 T C 1.451 176.152 174.700 0.002 0.000 1.040 89 T CA 0.581 62.678 62.100 -0.005 0.000 1.107 89 T CB 0.419 69.284 68.868 -0.006 0.000 0.932 89 T HN 0.747 nan 8.240 nan 0.000 0.474 90 G N 1.398 110.201 108.800 0.006 0.000 2.225 90 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.254 90 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.254 90 G C -0.000 174.909 174.900 0.016 0.000 0.988 90 G CA 0.159 45.265 45.100 0.010 0.000 0.625 90 G HN 0.728 nan 8.290 nan 0.000 0.527 91 Q N 1.586 121.397 119.800 0.018 0.000 2.247 91 Q HA 0.315 4.654 4.340 -0.001 0.000 0.288 91 Q C 0.802 176.822 176.000 0.033 0.000 1.079 91 Q CA 0.640 56.459 55.803 0.026 0.000 0.932 91 Q CB 0.387 29.141 28.738 0.028 0.000 1.133 91 Q HN 0.718 nan 8.270 nan 0.000 0.377 92 K N 3.212 123.634 120.400 0.038 0.000 2.350 92 K HA 0.266 4.585 4.320 -0.001 0.000 0.279 92 K C -0.431 176.207 176.600 0.062 0.000 1.027 92 K CA -0.247 56.066 56.287 0.044 0.000 0.969 92 K CB 0.987 33.511 32.500 0.040 0.000 0.954 92 K HN 0.403 nan 8.250 nan 0.000 0.474 93 R N 1.342 121.882 120.500 0.067 0.000 2.598 93 R HA 0.364 4.703 4.340 -0.001 0.000 0.279 93 R C 0.058 176.418 176.300 0.101 0.000 0.984 93 R CA -0.986 55.175 56.100 0.101 0.000 0.999 93 R CB 1.732 32.089 30.300 0.094 0.000 1.114 93 R HN 0.679 nan 8.270 nan 0.000 0.493 94 V N -1.444 118.559 119.914 0.149 0.000 3.177 94 V HA 0.623 4.743 4.120 -0.001 0.000 0.319 94 V C -0.768 175.333 176.094 0.011 0.000 1.125 94 V CA -1.082 61.275 62.300 0.093 0.000 1.029 94 V CB 2.022 33.917 31.823 0.121 0.000 1.119 94 V HN 0.484 nan 8.190 nan 0.000 0.452 95 K N 1.325 121.691 120.400 -0.055 0.000 2.292 95 K HA 0.491 4.810 4.320 -0.001 0.000 0.257 95 K C 0.354 176.884 176.600 -0.117 0.000 0.940 95 K CA -0.665 55.502 56.287 -0.201 0.000 0.811 95 K CB 1.530 33.952 32.500 -0.130 0.000 1.120 95 K HN 0.663 nan 8.250 nan 0.000 0.428 96 F N 0.779 120.635 119.950 -0.157 0.000 2.091 96 F HA -0.236 4.291 4.527 -0.001 0.000 0.299 96 F C 2.198 177.939 175.800 -0.099 0.000 1.103 96 F CA 0.792 58.689 58.000 -0.171 0.000 1.228 96 F CB -1.461 37.422 39.000 -0.194 0.000 0.984 96 F HN 0.252 nan 8.300 nan 0.000 0.477 97 V N 0.452 120.419 119.914 0.089 0.000 2.527 97 V HA -0.307 3.812 4.120 -0.001 0.000 0.255 97 V C 1.774 177.869 176.094 0.003 0.000 1.081 97 V CA 2.191 64.506 62.300 0.025 0.000 1.092 97 V CB -0.662 31.156 31.823 -0.008 0.000 0.673 97 V HN 0.333 nan 8.190 nan 0.000 0.470 98 D N -0.457 119.947 120.400 0.008 0.000 2.333 98 D HA 0.127 4.767 4.640 -0.001 0.000 0.208 98 D C 0.846 177.154 176.300 0.013 0.000 0.984 98 D CA 0.100 54.103 54.000 0.004 0.000 0.873 98 D CB 0.058 40.859 40.800 0.003 0.000 0.935 98 D HN 0.355 nan 8.370 nan 0.000 0.521 99 L N 2.113 123.352 121.223 0.027 0.000 2.534 99 L HA 0.016 4.355 4.340 -0.001 0.000 0.271 99 L C 0.742 177.615 176.870 0.006 0.000 1.178 99 L CA 0.256 55.110 54.840 0.023 0.000 0.907 99 L CB 0.287 42.363 42.059 0.028 0.000 1.164 99 L HN -0.137 nan 8.230 nan 0.000 0.482 100 D N 2.787 123.189 120.400 0.003 0.000 2.225 100 D HA 0.003 4.643 4.640 -0.001 0.000 0.248 100 D C 0.822 177.118 176.300 -0.006 0.000 1.096 100 D CA -0.363 53.635 54.000 -0.004 0.000 0.863 100 D CB 1.813 42.611 40.800 -0.003 0.000 1.156 100 D HN 0.588 nan 8.370 nan 0.000 0.450 101 E N 3.627 123.821 120.200 -0.010 0.000 2.055 101 E HA -0.274 4.076 4.350 -0.001 0.000 0.209 101 E C 1.434 178.028 176.600 -0.009 0.000 1.036 101 E CA 2.580 58.973 56.400 -0.011 0.000 0.849 101 E CB -0.209 29.484 29.700 -0.011 0.000 0.767 101 E HN 0.548 nan 8.360 nan 0.000 0.461 102 A N 0.253 123.069 122.820 -0.007 0.000 1.835 102 A HA -0.052 4.267 4.320 -0.001 0.000 0.213 102 A C 2.022 179.604 177.584 -0.004 0.000 1.210 102 A CA 1.523 53.556 52.037 -0.006 0.000 0.605 102 A CB -0.474 18.523 19.000 -0.005 0.000 0.860 102 A HN 0.242 nan 8.150 nan 0.000 0.447 103 K N -0.148 120.251 120.400 -0.002 0.000 2.520 103 K HA -0.119 4.201 4.320 -0.001 0.000 0.197 103 K C 0.186 176.788 176.600 0.003 0.000 1.044 103 K CA 1.283 57.570 56.287 0.001 0.000 0.938 103 K CB -0.033 32.468 32.500 0.002 0.000 0.767 103 K HN 0.413 nan 8.250 nan 0.000 0.481 104 D N -0.377 120.024 120.400 0.002 0.000 2.500 104 D HA 0.001 4.640 4.640 -0.001 0.000 0.217 104 D C -0.245 176.055 176.300 -0.001 0.000 1.159 104 D CA 0.109 54.112 54.000 0.006 0.000 0.828 104 D CB 0.628 41.435 40.800 0.012 0.000 1.039 104 D HN -0.041 nan 8.370 nan 0.000 0.512 105 S N 0.968 116.663 115.700 -0.009 0.000 2.549 105 S HA -0.038 4.431 4.470 -0.001 0.000 0.286 105 S C 0.677 175.264 174.600 -0.022 0.000 1.314 105 S CA 0.395 58.583 58.200 -0.021 0.000 1.062 105 S CB 0.388 63.575 63.200 -0.022 0.000 0.865 105 S HN 0.164 nan 8.310 nan 0.000 0.498 106 D N 0.692 121.068 120.400 -0.039 0.000 3.046 106 D HA -0.133 4.506 4.640 -0.001 0.000 0.210 106 D C -0.314 175.977 176.300 -0.015 0.000 1.124 106 D CA 1.161 55.138 54.000 -0.039 0.000 0.986 106 D CB -0.989 39.793 40.800 -0.031 0.000 1.118 106 D HN 0.639 nan 8.370 nan 0.000 0.416 107 K N 0.711 121.110 120.400 -0.000 0.000 2.185 107 K HA 0.285 4.605 4.320 -0.001 0.000 0.271 107 K C 0.454 177.075 176.600 0.036 0.000 1.013 107 K CA -0.360 55.939 56.287 0.019 0.000 0.943 107 K CB 0.959 33.474 32.500 0.026 0.000 0.998 107 K HN -0.011 nan 8.250 nan 0.000 0.468 108 E N 1.893 122.120 120.200 0.044 0.000 2.313 108 E HA 0.209 4.558 4.350 -0.001 0.000 0.276 108 E C -1.097 175.557 176.600 0.090 0.000 1.031 108 E CA -0.622 55.814 56.400 0.061 0.000 0.857 108 E CB 0.839 30.568 29.700 0.048 0.000 1.040 108 E HN 0.341 nan 8.360 nan 0.000 0.408 109 V N 2.296 122.287 119.914 0.129 0.000 3.007 109 V HA 0.725 4.844 4.120 -0.001 0.000 0.311 109 V C -1.498 174.712 176.094 0.194 0.000 1.120 109 V CA -1.202 61.212 62.300 0.189 0.000 0.980 109 V CB 1.665 33.654 31.823 0.276 0.000 1.033 109 V HN 0.653 nan 8.190 nan 0.000 0.429 110 L N 4.292 125.635 121.223 0.199 0.000 2.385 110 L HA 0.988 5.328 4.340 -0.001 0.000 0.273 110 L C -0.967 176.028 176.870 0.208 0.000 0.990 110 L CA -0.299 54.598 54.840 0.095 0.000 0.821 110 L CB 1.596 43.692 42.059 0.062 0.000 1.279 110 L HN 0.975 nan 8.230 nan 0.000 0.412 111 F N 2.137 122.157 119.950 0.116 0.000 2.713 111 F HA 0.679 5.205 4.527 -0.001 0.000 0.311 111 F C -1.176 174.686 175.800 0.104 0.000 1.141 111 F CA -1.162 56.894 58.000 0.095 0.000 0.939 111 F CB 1.219 40.289 39.000 0.117 0.000 1.325 111 F HN 0.575 nan 8.300 nan 0.000 0.453 112 R N 1.950 122.628 120.500 0.296 0.000 2.604 112 R HA 0.950 5.289 4.340 -0.001 0.000 0.287 112 R C -1.434 175.051 176.300 0.309 0.000 0.970 112 R CA -0.393 55.833 56.100 0.210 0.000 0.946 112 R CB 1.726 32.100 30.300 0.123 0.000 1.127 112 R HN 1.442 nan 8.270 nan 0.000 0.473 113 A N 2.882 125.876 122.820 0.289 0.000 2.566 113 A HA 0.503 4.822 4.320 -0.001 0.000 0.290 113 A C -1.506 176.218 177.584 0.233 0.000 1.071 113 A CA -0.969 51.241 52.037 0.289 0.000 0.658 113 A CB 1.328 20.648 19.000 0.534 0.000 1.285 113 A HN 0.642 nan 8.150 nan 0.000 0.427 114 R N 0.138 120.766 120.500 0.213 0.000 2.486 114 R HA 0.510 4.849 4.340 -0.001 0.000 0.286 114 R C -0.863 175.554 176.300 0.196 0.000 0.999 114 R CA -0.611 55.593 56.100 0.175 0.000 0.993 114 R CB 1.604 31.998 30.300 0.157 0.000 1.084 114 R HN 0.459 nan 8.270 nan 0.000 0.487 115 V N 3.906 123.904 119.914 0.140 0.000 2.370 115 V HA -0.014 4.105 4.120 -0.001 0.000 0.257 115 V C 1.395 177.563 176.094 0.124 0.000 1.064 115 V CA 0.160 62.532 62.300 0.120 0.000 0.975 115 V CB 0.300 32.149 31.823 0.044 0.000 1.067 115 V HN 0.776 nan 8.190 nan 0.000 0.485 116 H N 4.588 123.700 119.070 0.071 0.000 2.403 116 H HA 0.111 4.666 4.556 -0.001 0.000 0.298 116 H C 0.943 176.292 175.328 0.035 0.000 1.059 116 H CA 1.598 57.680 56.048 0.056 0.000 1.363 116 H CB 0.427 30.230 29.762 0.069 0.000 1.410 116 H HN 0.655 nan 8.280 nan 0.000 0.528 117 N N -1.001 117.779 118.700 0.134 0.000 2.636 117 N HA 0.221 4.961 4.740 -0.001 0.000 0.261 117 N C -1.958 173.594 175.510 0.070 0.000 1.195 117 N CA -0.017 53.071 53.050 0.063 0.000 0.902 117 N CB 1.633 40.180 38.487 0.101 0.000 1.627 117 N HN 0.231 nan 8.380 nan 0.000 0.491 118 T N -0.702 113.874 114.554 0.038 0.000 2.933 118 T HA 0.685 5.034 4.350 -0.001 0.000 0.305 118 T C -0.952 173.775 174.700 0.045 0.000 1.092 118 T CA -0.843 61.282 62.100 0.042 0.000 1.008 118 T CB 1.870 70.734 68.868 -0.007 0.000 1.102 118 T HN 0.587 nan 8.240 nan 0.000 0.469 119 R N 1.152 121.706 120.500 0.090 0.000 2.584 119 R HA 0.409 4.748 4.340 -0.001 0.000 0.276 119 R C -1.582 174.800 176.300 0.137 0.000 1.046 119 R CA -0.565 55.593 56.100 0.095 0.000 0.906 119 R CB 2.267 32.623 30.300 0.093 0.000 1.215 119 R HN 0.852 nan 8.270 nan 0.000 0.449 120 Q N 2.888 122.738 119.800 0.083 0.000 2.314 120 Q HA 0.165 4.505 4.340 -0.001 0.000 0.259 120 Q C -1.209 174.854 176.000 0.105 0.000 0.951 120 Q CA -0.337 55.508 55.803 0.070 0.000 0.909 120 Q CB 1.591 30.341 28.738 0.019 0.000 1.236 120 Q HN 0.545 nan 8.270 nan 0.000 0.444 121 Q N 3.873 123.768 119.800 0.159 0.000 2.563 121 Q HA 0.446 4.785 4.340 -0.001 0.000 0.232 121 Q C -0.087 175.967 176.000 0.089 0.000 1.106 121 Q CA 0.464 56.370 55.803 0.171 0.000 0.913 121 Q CB 0.342 29.308 28.738 0.380 0.000 1.175 121 Q HN 1.008 nan 8.270 nan 0.000 0.540 122 G N 2.021 110.851 108.800 0.049 0.000 2.964 122 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.229 122 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.229 122 G C 0.076 174.980 174.900 0.008 0.000 1.395 122 G CA -0.056 45.059 45.100 0.024 0.000 1.060 122 G HN 1.094 nan 8.290 nan 0.000 0.568 123 A N -2.302 120.514 122.820 -0.007 0.000 2.654 123 A HA 0.632 4.952 4.320 -0.001 0.000 0.203 123 A C 1.072 178.635 177.584 -0.035 0.000 1.306 123 A CA 1.707 53.733 52.037 -0.017 0.000 1.041 123 A CB -0.019 18.976 19.000 -0.010 0.000 1.217 123 A HN 1.885 nan 8.150 nan 0.000 0.510 124 T N -0.473 114.056 114.554 -0.043 0.000 3.043 124 T HA 0.551 4.901 4.350 -0.001 0.000 0.272 124 T C -0.147 174.488 174.700 -0.108 0.000 0.990 124 T CA 0.333 62.395 62.100 -0.065 0.000 0.897 124 T CB -0.246 68.593 68.868 -0.049 0.000 1.111 124 T HN 0.215 nan 8.240 nan 0.000 0.529 125 L N 1.769 122.924 121.223 -0.115 0.000 2.408 125 L HA 0.834 5.174 4.340 -0.001 0.000 0.268 125 L C -1.079 175.661 176.870 -0.217 0.000 0.986 125 L CA -1.108 53.596 54.840 -0.226 0.000 0.820 125 L CB 2.173 44.098 42.059 -0.224 0.000 1.303 125 L HN 0.108 nan 8.230 nan 0.000 0.411 126 A N 3.102 125.717 122.820 -0.342 0.000 2.402 126 A HA 0.774 5.094 4.320 -0.001 0.000 0.291 126 A C -1.455 175.936 177.584 -0.322 0.000 1.051 126 A CA -0.315 51.602 52.037 -0.199 0.000 0.716 126 A CB 0.779 19.712 19.000 -0.112 0.000 1.223 126 A HN 0.455 nan 8.150 nan 0.000 0.425 127 F N 2.044 121.980 119.950 -0.024 0.000 2.421 127 F HA 0.693 5.219 4.527 -0.001 0.000 0.337 127 F C 0.144 175.941 175.800 -0.005 0.000 1.105 127 F CA -0.457 57.534 58.000 -0.016 0.000 1.049 127 F CB 1.652 40.643 39.000 -0.015 0.000 1.139 127 F HN 0.361 nan 8.300 nan 0.000 0.479 128 L N 2.383 123.706 121.223 0.167 0.000 2.408 128 L HA 0.538 4.878 4.340 -0.001 0.000 0.268 128 L C -0.771 176.170 176.870 0.120 0.000 0.986 128 L CA -0.788 54.124 54.840 0.120 0.000 0.820 128 L CB 2.397 44.509 42.059 0.087 0.000 1.303 128 L HN 0.484 nan 8.230 nan 0.000 0.411 129 T N 3.834 118.462 114.554 0.123 0.000 2.743 129 T HA 0.558 4.907 4.350 -0.001 0.000 0.292 129 T C -0.093 174.692 174.700 0.142 0.000 0.972 129 T CA -0.376 61.785 62.100 0.102 0.000 0.967 129 T CB 0.790 69.731 68.868 0.123 0.000 0.926 129 T HN 0.267 nan 8.240 nan 0.000 0.459 130 L N 3.535 124.821 121.223 0.105 0.000 2.289 130 L HA 0.599 4.939 4.340 -0.001 0.000 0.285 130 L C 0.538 177.595 176.870 0.312 0.000 1.049 130 L CA -0.831 54.149 54.840 0.234 0.000 0.804 130 L CB 1.292 43.539 42.059 0.313 0.000 1.195 130 L HN 0.397 nan 8.230 nan 0.000 0.428 131 R N 2.552 123.255 120.500 0.339 0.000 2.562 131 R HA 0.430 4.769 4.340 -0.001 0.000 0.298 131 R C -1.108 175.318 176.300 0.209 0.000 0.961 131 R CA -0.553 55.719 56.100 0.286 0.000 0.881 131 R CB 1.443 31.861 30.300 0.197 0.000 1.159 131 R HN 0.630 nan 8.270 nan 0.000 0.450 132 Q N 3.738 123.598 119.800 0.099 0.000 2.616 132 Q HA 0.155 4.495 4.340 -0.001 0.000 0.250 132 Q C -0.498 175.492 176.000 -0.018 0.000 0.991 132 Q CA -0.409 55.333 55.803 -0.102 0.000 0.707 132 Q CB 1.871 30.296 28.738 -0.521 0.000 1.247 132 Q HN 0.797 nan 8.270 nan 0.000 0.491 133 Q N 0.187 120.006 119.800 0.032 0.000 1.786 133 Q HA -0.323 4.016 4.340 -0.001 0.000 0.369 133 Q C 0.496 176.539 176.000 0.073 0.000 0.796 133 Q CA 1.482 57.317 55.803 0.054 0.000 0.877 133 Q CB -1.262 27.500 28.738 0.041 0.000 3.276 133 Q HN 0.734 nan 8.270 nan 0.000 0.718 134 A N 0.423 123.291 122.820 0.080 0.000 2.265 134 A HA 0.263 4.582 4.320 -0.001 0.000 0.213 134 A C 0.382 178.032 177.584 0.111 0.000 1.255 134 A CA 0.898 52.990 52.037 0.092 0.000 0.862 134 A CB 0.130 19.191 19.000 0.103 0.000 0.852 134 A HN 0.250 nan 8.150 nan 0.000 0.484 135 S N -0.314 115.451 115.700 0.108 0.000 2.473 135 S HA 0.732 5.201 4.470 -0.001 0.000 0.307 135 S C -0.896 173.821 174.600 0.195 0.000 1.094 135 S CA -0.482 57.813 58.200 0.159 0.000 1.070 135 S CB 0.597 63.904 63.200 0.177 0.000 1.019 135 S HN 0.307 nan 8.310 nan 0.000 0.480 136 L N 5.124 126.415 121.223 0.113 0.000 2.381 136 L HA 0.690 5.029 4.340 -0.001 0.000 0.274 136 L C -0.620 176.183 176.870 -0.111 0.000 0.988 136 L CA -0.524 54.318 54.840 0.004 0.000 0.824 136 L CB 1.850 43.828 42.059 -0.135 0.000 1.263 136 L HN 0.613 nan 8.230 nan 0.000 0.410 137 I N 1.952 122.335 120.570 -0.312 0.000 2.730 137 I HA 0.343 4.512 4.170 -0.001 0.000 0.298 137 I C -0.777 175.164 176.117 -0.293 0.000 1.089 137 I CA -0.640 60.380 61.300 -0.466 0.000 1.041 137 I CB 2.562 39.907 38.000 -1.091 0.000 1.235 137 I HN 0.603 nan 8.210 nan 0.000 0.423 138 Q N 3.999 123.697 119.800 -0.169 0.000 2.286 138 Q HA 0.575 4.914 4.340 -0.001 0.000 0.257 138 Q C -0.694 175.295 176.000 -0.018 0.000 0.941 138 Q CA -0.146 55.634 55.803 -0.039 0.000 0.912 138 Q CB 1.556 30.308 28.738 0.022 0.000 1.192 138 Q HN 0.739 nan 8.270 nan 0.000 0.410 139 G N 3.159 111.986 108.800 0.045 0.000 2.513 139 G HA2 0.579 4.538 3.960 -0.001 0.000 0.317 139 G HA3 0.579 4.538 3.960 -0.001 0.000 0.317 139 G C -2.016 172.908 174.900 0.040 0.000 1.277 139 G CA -0.571 44.570 45.100 0.069 0.000 0.955 139 G HN 0.602 nan 8.290 nan 0.000 0.484 140 L N 2.860 124.073 121.223 -0.017 0.000 2.381 140 L HA 0.721 5.060 4.340 -0.001 0.000 0.274 140 L C -0.791 175.959 176.870 -0.200 0.000 0.988 140 L CA -1.068 53.656 54.840 -0.194 0.000 0.824 140 L CB 2.139 44.025 42.059 -0.288 0.000 1.263 140 L HN 0.460 nan 8.230 nan 0.000 0.410 141 V N 5.947 125.725 119.914 -0.228 0.000 2.313 141 V HA 0.536 4.656 4.120 -0.001 0.000 0.278 141 V C -0.670 175.289 176.094 -0.225 0.000 1.017 141 V CA -0.423 61.773 62.300 -0.173 0.000 0.823 141 V CB 1.042 32.800 31.823 -0.109 0.000 1.010 141 V HN 0.918 nan 8.190 nan 0.000 0.443 142 K N 6.353 126.627 120.400 -0.209 0.000 2.339 142 K HA 0.770 5.089 4.320 -0.001 0.000 0.264 142 K C 0.152 176.676 176.600 -0.126 0.000 0.986 142 K CA -0.260 55.911 56.287 -0.193 0.000 0.866 142 K CB 1.493 33.859 32.500 -0.223 0.000 1.103 142 K HN 0.948 nan 8.250 nan 0.000 0.441 143 A N 4.357 127.112 122.820 -0.108 0.000 2.598 143 A HA -0.054 4.266 4.320 -0.001 0.000 0.239 143 A C -0.097 177.453 177.584 -0.058 0.000 1.032 143 A CA 0.197 52.188 52.037 -0.077 0.000 0.760 143 A CB -0.124 18.837 19.000 -0.066 0.000 0.946 143 A HN 0.850 nan 8.150 nan 0.000 0.512 144 N N 0.654 119.328 118.700 -0.043 0.000 2.445 144 N HA 0.140 4.879 4.740 -0.001 0.000 0.264 144 N C 1.139 176.638 175.510 -0.019 0.000 1.227 144 N CA -0.204 52.830 53.050 -0.027 0.000 0.963 144 N CB 1.274 39.751 38.487 -0.017 0.000 1.188 144 N HN 0.781 nan 8.380 nan 0.000 0.491 145 K N 0.870 121.263 120.400 -0.012 0.000 2.098 145 K HA -0.021 4.298 4.320 -0.001 0.000 0.203 145 K C 0.597 177.194 176.600 -0.004 0.000 1.051 145 K CA 1.040 57.323 56.287 -0.008 0.000 0.957 145 K CB 0.140 32.638 32.500 -0.004 0.000 0.738 145 K HN 0.308 nan 8.250 nan 0.000 0.447 146 E N -0.201 119.998 120.200 -0.002 0.000 2.333 146 E HA -0.027 4.322 4.350 -0.001 0.000 0.198 146 E C 1.132 177.732 176.600 0.000 0.000 1.007 146 E CA 1.074 57.474 56.400 0.000 0.000 0.845 146 E CB -0.119 29.583 29.700 0.003 0.000 0.766 146 E HN 0.637 nan 8.360 nan 0.000 0.507 147 G N -0.365 108.434 108.800 -0.002 0.000 2.199 147 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.254 147 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.254 147 G C 1.356 176.259 174.900 0.004 0.000 0.982 147 G CA 0.969 46.069 45.100 -0.000 0.000 0.632 147 G HN 0.440 nan 8.290 nan 0.000 0.529 148 T N -0.859 113.697 114.554 0.003 0.000 2.737 148 T HA 0.181 4.530 4.350 -0.001 0.000 0.265 148 T C 1.528 176.233 174.700 0.008 0.000 1.038 148 T CA 1.262 63.367 62.100 0.008 0.000 1.144 148 T CB 0.005 68.877 68.868 0.007 0.000 0.866 148 T HN 0.505 nan 8.240 nan 0.000 0.434 149 I N 2.741 123.305 120.570 -0.010 0.000 2.268 149 I HA 0.254 4.423 4.170 -0.001 0.000 0.290 149 I C 0.778 176.868 176.117 -0.045 0.000 1.125 149 I CA -0.529 60.752 61.300 -0.033 0.000 1.236 149 I CB 0.351 38.321 38.000 -0.050 0.000 1.469 149 I HN 0.211 nan 8.210 nan 0.000 0.512 150 S N 4.260 119.940 115.700 -0.033 0.000 2.611 150 S HA 0.047 4.516 4.470 -0.001 0.000 0.252 150 S C 1.315 175.868 174.600 -0.079 0.000 1.369 150 S CA 0.344 58.524 58.200 -0.034 0.000 0.975 150 S CB 0.701 63.910 63.200 0.015 0.000 0.937 150 S HN 0.595 nan 8.310 nan 0.000 0.584 151 K N 0.625 120.992 120.400 -0.056 0.000 2.379 151 K HA 0.126 4.446 4.320 -0.001 0.000 0.194 151 K C 1.584 178.142 176.600 -0.071 0.000 1.031 151 K CA 0.292 56.542 56.287 -0.060 0.000 1.037 151 K CB -0.152 32.329 32.500 -0.033 0.000 0.824 151 K HN 0.561 nan 8.250 nan 0.000 0.516 152 N N 0.797 119.452 118.700 -0.074 0.000 2.333 152 N HA -0.028 4.711 4.740 -0.001 0.000 0.178 152 N C 1.796 177.139 175.510 -0.279 0.000 1.018 152 N CA 0.377 53.389 53.050 -0.063 0.000 0.882 152 N CB 0.124 38.642 38.487 0.052 0.000 0.984 152 N HN 0.089 nan 8.380 nan 0.000 0.434 153 M N 0.867 120.132 119.600 -0.560 0.000 2.099 153 M HA -0.114 4.365 4.480 -0.001 0.000 0.262 153 M C 1.836 177.919 176.300 -0.362 0.000 1.067 153 M CA 1.298 55.971 55.300 -1.045 0.000 1.124 153 M CB 0.056 32.196 32.600 -0.767 0.000 1.353 153 M HN -0.058 nan 8.290 nan 0.000 0.410 154 V N 0.894 120.682 119.914 -0.211 0.000 2.343 154 V HA -0.309 3.810 4.120 -0.001 0.000 0.247 154 V C 2.349 178.404 176.094 -0.065 0.000 1.051 154 V CA 2.185 64.415 62.300 -0.117 0.000 1.036 154 V CB -0.753 31.006 31.823 -0.107 0.000 0.654 154 V HN 0.539 nan 8.190 nan 0.000 0.451 155 K N -1.459 118.913 120.400 -0.047 0.000 2.097 155 K HA -0.243 4.077 4.320 -0.001 0.000 0.205 155 K C 2.006 178.626 176.600 0.033 0.000 1.050 155 K CA 1.717 58.001 56.287 -0.005 0.000 0.938 155 K CB -0.275 32.232 32.500 0.013 0.000 0.718 155 K HN 0.564 nan 8.250 nan 0.000 0.442 156 W N 1.147 122.353 121.300 -0.157 0.000 2.355 156 W HA -0.161 4.499 4.660 -0.001 0.000 0.309 156 W C 1.915 178.387 176.519 -0.079 0.000 1.206 156 W CA 2.307 59.591 57.345 -0.101 0.000 1.284 156 W CB -0.372 28.995 29.460 -0.155 0.000 1.145 156 W HN 0.157 nan 8.180 nan 0.000 0.502 157 A N 0.413 123.274 122.820 0.068 0.000 1.898 157 A HA -0.019 4.301 4.320 -0.001 0.000 0.216 157 A C 2.165 179.662 177.584 -0.145 0.000 1.181 157 A CA 1.748 53.738 52.037 -0.079 0.000 0.620 157 A CB -1.654 17.372 19.000 0.043 0.000 0.819 157 A HN 0.418 nan 8.150 nan 0.000 0.442 158 G N -1.575 107.172 108.800 -0.088 0.000 2.679 158 G HA2 0.075 4.035 3.960 -0.001 0.000 0.212 158 G HA3 0.075 4.035 3.960 -0.001 0.000 0.212 158 G C 1.274 176.120 174.900 -0.090 0.000 1.137 158 G CA 1.123 46.184 45.100 -0.065 0.000 0.787 158 G HN 0.523 nan 8.290 nan 0.000 0.534 159 S N -0.395 115.213 115.700 -0.154 0.000 2.593 159 S HA 0.362 4.831 4.470 -0.001 0.000 0.236 159 S C 0.748 175.201 174.600 -0.247 0.000 0.991 159 S CA -0.640 57.464 58.200 -0.160 0.000 0.963 159 S CB -0.190 62.938 63.200 -0.119 0.000 0.865 159 S HN 0.161 nan 8.310 nan 0.000 0.488 160 L N 3.038 124.064 121.223 -0.328 0.000 2.455 160 L HA 0.208 4.548 4.340 -0.001 0.000 0.272 160 L C 0.106 176.862 176.870 -0.190 0.000 1.174 160 L CA -0.475 54.150 54.840 -0.358 0.000 0.869 160 L CB 0.166 41.992 42.059 -0.390 0.000 1.130 160 L HN 0.220 nan 8.230 nan 0.000 0.474 161 N N 3.861 122.468 118.700 -0.154 0.000 2.458 161 N HA 0.140 4.879 4.740 -0.001 0.000 0.258 161 N C -0.149 175.319 175.510 -0.071 0.000 1.219 161 N CA -0.047 52.948 53.050 -0.092 0.000 0.902 161 N CB 0.593 39.040 38.487 -0.067 0.000 1.076 161 N HN 0.406 nan 8.380 nan 0.000 0.455 162 L N 2.294 123.482 121.223 -0.060 0.000 2.514 162 L HA -0.073 4.266 4.340 -0.001 0.000 0.280 162 L C 1.023 177.875 176.870 -0.030 0.000 1.223 162 L CA 0.438 55.249 54.840 -0.049 0.000 0.864 162 L CB 0.193 42.213 42.059 -0.066 0.000 1.118 162 L HN 0.573 nan 8.230 nan 0.000 0.494 163 E N -0.250 119.946 120.200 -0.007 0.000 3.927 163 E HA -0.161 4.189 4.350 -0.001 0.000 0.330 163 E C 0.008 176.627 176.600 0.031 0.000 0.751 163 E CA 0.772 57.184 56.400 0.020 0.000 1.254 163 E CB -1.310 28.394 29.700 0.007 0.000 1.643 163 E HN 0.681 nan 8.360 nan 0.000 0.430 164 S N 0.028 115.739 115.700 0.019 0.000 2.584 164 S HA 0.382 4.851 4.470 -0.001 0.000 0.270 164 S C 0.961 175.598 174.600 0.061 0.000 1.346 164 S CA -0.142 58.074 58.200 0.027 0.000 1.018 164 S CB 0.799 63.994 63.200 -0.008 0.000 0.899 164 S HN 0.156 nan 8.310 nan 0.000 0.542 165 I N 2.539 123.155 120.570 0.077 0.000 2.377 165 I HA 0.445 4.614 4.170 -0.001 0.000 0.293 165 I C -0.234 175.955 176.117 0.121 0.000 0.987 165 I CA -0.694 60.667 61.300 0.101 0.000 1.185 165 I CB 1.354 39.408 38.000 0.091 0.000 1.341 165 I HN 0.336 nan 8.210 nan 0.000 0.455 166 V N 4.324 124.323 119.914 0.142 0.000 3.001 166 V HA 0.603 4.722 4.120 -0.001 0.000 0.314 166 V C -0.997 175.176 176.094 0.131 0.000 1.099 166 V CA -1.009 61.386 62.300 0.158 0.000 0.989 166 V CB 2.197 34.114 31.823 0.157 0.000 1.040 166 V HN 0.530 nan 8.190 nan 0.000 0.434 167 L N 3.438 124.746 121.223 0.141 0.000 2.272 167 L HA 0.802 5.142 4.340 -0.001 0.000 0.289 167 L C -0.530 176.330 176.870 -0.017 0.000 1.032 167 L CA -0.002 54.887 54.840 0.082 0.000 0.810 167 L CB 1.202 43.370 42.059 0.182 0.000 1.205 167 L HN 0.680 nan 8.230 nan 0.000 0.422 168 V N 5.799 125.520 119.914 -0.322 0.000 2.656 168 V HA 0.626 4.745 4.120 -0.001 0.000 0.307 168 V C -0.290 175.507 176.094 -0.495 0.000 1.051 168 V CA -0.781 61.237 62.300 -0.470 0.000 0.893 168 V CB 1.980 33.374 31.823 -0.716 0.000 0.999 168 V HN 0.769 nan 8.190 nan 0.000 0.426 169 R N 1.899 122.266 120.500 -0.222 0.000 2.599 169 R HA 0.805 5.144 4.340 -0.001 0.000 0.295 169 R C -0.276 176.011 176.300 -0.022 0.000 0.963 169 R CA -0.026 56.020 56.100 -0.090 0.000 0.883 169 R CB 2.145 32.438 30.300 -0.012 0.000 1.171 169 R HN 1.015 nan 8.270 nan 0.000 0.450 170 G N 2.658 111.494 108.800 0.060 0.000 2.430 170 G HA2 0.373 4.332 3.960 -0.001 0.000 0.300 170 G HA3 0.373 4.332 3.960 -0.001 0.000 0.300 170 G C -1.905 173.065 174.900 0.117 0.000 1.330 170 G CA -0.720 44.440 45.100 0.100 0.000 0.813 170 G HN 0.386 nan 8.290 nan 0.000 0.487 171 I N 0.243 120.872 120.570 0.098 0.000 2.441 171 I HA 0.429 4.598 4.170 -0.001 0.000 0.295 171 I C 0.357 176.476 176.117 0.002 0.000 0.994 171 I CA -0.892 60.433 61.300 0.042 0.000 1.144 171 I CB 2.016 40.011 38.000 -0.008 0.000 1.314 171 I HN 0.226 nan 8.210 nan 0.000 0.445 172 V N 6.453 126.369 119.914 0.002 0.000 2.439 172 V HA 0.226 4.345 4.120 -0.001 0.000 0.271 172 V C 0.344 176.379 176.094 -0.099 0.000 1.040 172 V CA -0.374 61.911 62.300 -0.024 0.000 1.002 172 V CB -0.187 31.637 31.823 0.002 0.000 1.000 172 V HN 0.504 nan 8.190 nan 0.000 0.477 173 K N 4.561 124.867 120.400 -0.156 0.000 2.207 173 K HA 0.520 4.839 4.320 -0.001 0.000 0.255 173 K C -0.174 176.372 176.600 -0.089 0.000 0.941 173 K CA -0.787 55.375 56.287 -0.209 0.000 0.825 173 K CB 2.383 34.581 32.500 -0.505 0.000 1.119 173 K HN 0.571 nan 8.250 nan 0.000 0.430 174 K N 0.691 121.053 120.400 -0.063 0.000 2.138 174 K HA 0.434 4.754 4.320 -0.001 0.000 0.251 174 K C -0.140 176.457 176.600 -0.005 0.000 1.015 174 K CA -0.695 55.576 56.287 -0.027 0.000 0.917 174 K CB 0.713 33.200 32.500 -0.021 0.000 1.021 174 K HN 0.144 nan 8.250 nan 0.000 0.485 175 V N 1.434 121.351 119.914 0.005 0.000 2.888 175 V HA 0.022 4.142 4.120 -0.001 0.000 0.309 175 V C -0.355 175.748 176.094 0.015 0.000 1.114 175 V CA -0.698 61.615 62.300 0.022 0.000 0.940 175 V CB 2.010 33.852 31.823 0.032 0.000 1.021 175 V HN 0.758 nan 8.190 nan 0.000 0.426 176 D N 0.879 121.291 120.400 0.019 0.000 2.113 176 D HA -0.021 4.618 4.640 -0.001 0.000 0.206 176 D C 0.428 176.734 176.300 0.010 0.000 0.979 176 D CA 0.957 54.965 54.000 0.013 0.000 0.862 176 D CB 0.134 40.943 40.800 0.015 0.000 1.013 176 D HN 0.549 nan 8.370 nan 0.000 0.455 177 E N 1.956 122.163 120.200 0.012 0.000 2.104 177 E HA 0.171 4.521 4.350 -0.001 0.000 0.278 177 E C -2.225 174.378 176.600 0.004 0.000 1.127 177 E CA -1.665 54.738 56.400 0.006 0.000 0.897 177 E CB 0.126 29.829 29.700 0.005 0.000 1.043 177 E HN 0.146 nan 8.360 nan 0.000 0.410 178 P HA -0.004 nan 4.420 nan 0.000 0.264 178 P C -0.292 177.003 177.300 -0.008 0.000 1.193 178 P CA -0.080 63.018 63.100 -0.003 0.000 0.763 178 P CB 0.279 31.976 31.700 -0.004 0.000 0.810 179 I N 4.103 124.668 120.570 -0.009 0.000 2.406 179 I HA 0.022 4.191 4.170 -0.001 0.000 0.293 179 I C 1.565 177.670 176.117 -0.020 0.000 1.101 179 I CA 0.572 61.862 61.300 -0.016 0.000 1.334 179 I CB 0.079 38.072 38.000 -0.012 0.000 1.421 179 I HN 0.278 nan 8.210 nan 0.000 0.513 180 K N 2.836 123.223 120.400 -0.022 0.000 2.283 180 K HA -0.093 4.227 4.320 -0.001 0.000 0.202 180 K C 1.726 178.315 176.600 -0.019 0.000 1.048 180 K CA 1.299 57.575 56.287 -0.019 0.000 0.948 180 K CB -0.058 32.431 32.500 -0.019 0.000 0.742 180 K HN 0.725 nan 8.250 nan 0.000 0.458 181 S N -0.056 115.630 115.700 -0.024 0.000 2.660 181 S HA 0.194 4.663 4.470 -0.001 0.000 0.223 181 S C 0.525 175.107 174.600 -0.031 0.000 0.963 181 S CA -0.219 57.969 58.200 -0.019 0.000 0.932 181 S CB 0.041 63.231 63.200 -0.016 0.000 0.775 181 S HN 0.217 nan 8.310 nan 0.000 0.531 182 A N 1.063 123.862 122.820 -0.035 0.000 2.437 182 A HA 0.731 5.050 4.320 -0.001 0.000 0.292 182 A C 1.022 178.590 177.584 -0.026 0.000 1.173 182 A CA -0.095 51.913 52.037 -0.049 0.000 0.785 182 A CB 0.694 19.654 19.000 -0.065 0.000 1.351 182 A HN 0.301 nan 8.150 nan 0.000 0.431 183 T N -2.713 111.833 114.554 -0.015 0.000 3.033 183 T HA 0.136 4.485 4.350 -0.001 0.000 0.248 183 T C 0.310 175.018 174.700 0.014 0.000 1.040 183 T CA 0.900 63.017 62.100 0.028 0.000 1.133 183 T CB -0.301 68.614 68.868 0.079 0.000 0.895 183 T HN 0.414 nan 8.240 nan 0.000 0.465 184 V N 2.916 122.821 119.914 -0.016 0.000 2.322 184 V HA 0.275 4.394 4.120 -0.001 0.000 0.258 184 V C 0.862 176.927 176.094 -0.049 0.000 1.074 184 V CA -0.212 62.066 62.300 -0.036 0.000 0.909 184 V CB 0.472 32.257 31.823 -0.063 0.000 1.090 184 V HN 0.485 nan 8.190 nan 0.000 0.486 185 Q N 2.258 122.041 119.800 -0.028 0.000 2.391 185 Q HA 0.074 4.413 4.340 -0.001 0.000 0.211 185 Q C 1.311 177.299 176.000 -0.020 0.000 0.908 185 Q CA 0.609 56.398 55.803 -0.023 0.000 0.920 185 Q CB 0.296 29.027 28.738 -0.012 0.000 1.056 185 Q HN 0.791 nan 8.270 nan 0.000 0.523 186 N N -0.175 118.513 118.700 -0.020 0.000 2.398 186 N HA 0.122 4.861 4.740 -0.001 0.000 0.188 186 N C -0.369 175.130 175.510 -0.018 0.000 1.122 186 N CA 0.092 53.133 53.050 -0.015 0.000 0.866 186 N CB 0.514 38.993 38.487 -0.013 0.000 0.970 186 N HN 0.031 nan 8.380 nan 0.000 0.462 187 L N -0.164 121.041 121.223 -0.031 0.000 2.301 187 L HA 0.523 4.862 4.340 -0.001 0.000 0.264 187 L C -0.439 176.407 176.870 -0.039 0.000 1.016 187 L CA -0.798 54.020 54.840 -0.037 0.000 0.821 187 L CB 2.357 44.385 42.059 -0.051 0.000 1.346 187 L HN -0.002 nan 8.230 nan 0.000 0.429 188 E N 0.863 121.051 120.200 -0.020 0.000 2.413 188 E HA 0.493 4.842 4.350 -0.001 0.000 0.277 188 E C -1.830 174.800 176.600 0.050 0.000 0.958 188 E CA -0.702 55.712 56.400 0.023 0.000 0.779 188 E CB 2.565 32.330 29.700 0.108 0.000 1.278 188 E HN 0.320 nan 8.360 nan 0.000 0.456 189 I N 3.154 123.781 120.570 0.094 0.000 2.382 189 I HA 0.235 4.404 4.170 -0.001 0.000 0.286 189 I C -0.482 175.788 176.117 0.256 0.000 1.002 189 I CA -0.375 61.016 61.300 0.152 0.000 1.135 189 I CB 1.097 39.202 38.000 0.174 0.000 1.288 189 I HN 0.577 nan 8.210 nan 0.000 0.448 190 H N 6.675 125.766 119.070 0.035 0.000 2.761 190 H HA 0.397 4.953 4.556 -0.001 0.000 0.284 190 H C -0.052 175.288 175.328 0.020 0.000 1.105 190 H CA -0.585 55.468 56.048 0.010 0.000 1.352 190 H CB 1.269 31.032 29.762 0.003 0.000 1.423 190 H HN 0.415 nan 8.280 nan 0.000 0.464 191 I N 3.345 123.971 120.570 0.094 0.000 2.452 191 I HA -0.071 4.098 4.170 -0.001 0.000 0.287 191 I C 1.682 177.805 176.117 0.010 0.000 1.079 191 I CA 0.075 61.403 61.300 0.047 0.000 1.387 191 I CB 1.252 39.264 38.000 0.019 0.000 1.404 191 I HN 0.692 nan 8.210 nan 0.000 0.522 192 T N 2.398 116.957 114.554 0.007 0.000 3.040 192 T HA 0.214 4.563 4.350 -0.001 0.000 0.252 192 T C 0.657 175.329 174.700 -0.047 0.000 1.064 192 T CA 0.221 62.317 62.100 -0.007 0.000 1.110 192 T CB 0.298 69.174 68.868 0.014 0.000 0.921 192 T HN 0.493 nan 8.240 nan 0.000 0.480 193 K N 0.259 120.608 120.400 -0.086 0.000 2.523 193 K HA 0.698 5.018 4.320 -0.001 0.000 0.257 193 K C -1.933 174.493 176.600 -0.291 0.000 0.932 193 K CA -0.751 55.409 56.287 -0.213 0.000 0.812 193 K CB 2.981 35.381 32.500 -0.167 0.000 1.326 193 K HN 0.248 nan 8.250 nan 0.000 0.433 194 I N 2.518 122.801 120.570 -0.478 0.000 2.627 194 I HA 0.390 4.559 4.170 -0.001 0.000 0.288 194 I C -1.959 173.967 176.117 -0.319 0.000 1.202 194 I CA -0.546 60.593 61.300 -0.268 0.000 1.050 194 I CB 1.147 39.174 38.000 0.045 0.000 1.264 194 I HN 0.611 nan 8.210 nan 0.000 0.429 195 Y N 3.453 123.865 120.300 0.187 0.000 2.570 195 Y HA 0.584 5.134 4.550 -0.001 0.000 0.345 195 Y C 0.305 176.379 175.900 0.289 0.000 1.014 195 Y CA -0.965 57.269 58.100 0.223 0.000 1.063 195 Y CB 2.016 40.517 38.460 0.069 0.000 1.272 195 Y HN 0.500 nan 8.280 nan 0.000 0.477 196 T N -0.725 114.139 114.554 0.516 0.000 2.771 196 T HA 0.455 4.804 4.350 -0.001 0.000 0.291 196 T C 0.570 175.402 174.700 0.220 0.000 0.954 196 T CA -0.437 61.859 62.100 0.326 0.000 1.045 196 T CB 0.765 69.815 68.868 0.304 0.000 0.917 196 T HN 0.680 nan 8.240 nan 0.000 0.484 197 I N 1.367 122.032 120.570 0.158 0.000 2.731 197 I HA 0.129 4.299 4.170 -0.001 0.000 0.260 197 I C 1.225 177.395 176.117 0.088 0.000 1.138 197 I CA 0.314 61.679 61.300 0.108 0.000 1.461 197 I CB 0.476 38.532 38.000 0.093 0.000 1.128 197 I HN 0.617 nan 8.210 nan 0.000 0.438 198 S N 0.784 116.537 115.700 0.088 0.000 2.736 198 S HA 0.333 4.802 4.470 -0.001 0.000 0.285 198 S C -0.895 173.743 174.600 0.064 0.000 1.163 198 S CA -0.651 57.590 58.200 0.069 0.000 1.025 198 S CB 0.782 64.017 63.200 0.058 0.000 1.030 198 S HN 0.084 nan 8.310 nan 0.000 0.486 199 E N 2.337 122.572 120.200 0.059 0.000 2.231 199 E HA 0.462 4.811 4.350 -0.001 0.000 0.277 199 E C 0.040 176.655 176.600 0.026 0.000 0.999 199 E CA -0.661 55.764 56.400 0.042 0.000 0.827 199 E CB 1.501 31.233 29.700 0.053 0.000 1.101 199 E HN 0.688 nan 8.360 nan 0.000 0.393 200 T N -0.217 114.343 114.554 0.009 0.000 2.936 200 T HA 0.507 4.857 4.350 -0.001 0.000 0.282 200 T C -2.449 172.247 174.700 -0.006 0.000 1.003 200 T CA -2.233 59.869 62.100 0.003 0.000 1.005 200 T CB 1.265 70.131 68.868 -0.003 0.000 1.097 200 T HN 0.089 nan 8.240 nan 0.000 0.532 201 P HA 0.291 nan 4.420 nan 0.000 0.272 201 P C 0.490 177.776 177.300 -0.024 0.000 1.240 201 P CA -0.401 62.692 63.100 -0.012 0.000 0.791 201 P CB 0.427 32.120 31.700 -0.013 0.000 0.978 202 E N 0.426 120.612 120.200 -0.024 0.000 2.086 202 E HA -0.092 4.257 4.350 -0.001 0.000 0.200 202 E C 0.617 177.194 176.600 -0.038 0.000 1.012 202 E CA 1.747 58.129 56.400 -0.031 0.000 0.812 202 E CB -0.591 29.094 29.700 -0.024 0.000 0.743 202 E HN 0.511 nan 8.360 nan 0.000 0.453 203 A N -0.074 122.722 122.820 -0.040 0.000 2.414 203 A HA 0.646 4.965 4.320 -0.001 0.000 0.306 203 A C -0.894 176.652 177.584 -0.064 0.000 1.054 203 A CA -0.727 51.279 52.037 -0.052 0.000 0.724 203 A CB 1.076 20.047 19.000 -0.050 0.000 1.267 203 A HN 0.097 nan 8.150 nan 0.000 0.418 204 L N 1.920 123.093 121.223 -0.083 0.000 2.332 204 L HA 0.418 4.757 4.340 -0.001 0.000 0.269 204 L C -1.401 175.357 176.870 -0.186 0.000 1.016 204 L CA -1.998 52.775 54.840 -0.112 0.000 0.809 204 L CB 1.614 43.619 42.059 -0.090 0.000 1.280 204 L HN 0.524 nan 8.230 nan 0.000 0.447 205 P HA -0.091 nan 4.420 nan 0.000 0.217 205 P C -0.368 176.671 177.300 -0.435 0.000 1.148 205 P CA 1.297 64.047 63.100 -0.584 0.000 0.828 205 P CB 0.074 30.915 31.700 -1.432 0.000 0.783 206 I N -6.017 114.381 120.570 -0.286 0.000 2.894 206 I HA 0.379 4.548 4.170 -0.001 0.000 0.302 206 I C -1.078 174.986 176.117 -0.089 0.000 1.188 206 I CA -1.568 59.649 61.300 -0.138 0.000 1.014 206 I CB 2.201 40.168 38.000 -0.055 0.000 1.242 206 I HN -0.400 nan 8.210 nan 0.000 0.430 207 L N 3.975 125.160 121.223 -0.063 0.000 2.309 207 L HA 0.358 4.697 4.340 -0.001 0.000 0.282 207 L C 0.654 177.490 176.870 -0.056 0.000 1.036 207 L CA -0.769 54.032 54.840 -0.065 0.000 0.806 207 L CB 1.872 43.893 42.059 -0.062 0.000 1.220 207 L HN 0.682 nan 8.230 nan 0.000 0.429 208 L N 1.776 122.948 121.223 -0.086 0.000 2.191 208 L HA -0.156 4.184 4.340 -0.001 0.000 0.212 208 L C 2.386 179.212 176.870 -0.073 0.000 1.103 208 L CA 1.345 56.136 54.840 -0.082 0.000 0.769 208 L CB -0.576 41.383 42.059 -0.166 0.000 0.908 208 L HN 0.721 nan 8.230 nan 0.000 0.438 209 E N -0.188 119.953 120.200 -0.098 0.000 2.051 209 E HA -0.245 4.105 4.350 -0.001 0.000 0.192 209 E C 1.431 178.023 176.600 -0.014 0.000 0.991 209 E CA 1.579 57.950 56.400 -0.048 0.000 0.799 209 E CB 0.110 29.779 29.700 -0.052 0.000 0.748 209 E HN 0.488 nan 8.360 nan 0.000 0.449 210 D N 0.059 120.448 120.400 -0.018 0.000 2.123 210 D HA -0.081 4.558 4.640 -0.001 0.000 0.200 210 D C 1.806 178.110 176.300 0.007 0.000 0.976 210 D CA 1.240 55.236 54.000 -0.006 0.000 0.831 210 D CB -0.296 40.499 40.800 -0.007 0.000 0.974 210 D HN 0.281 nan 8.370 nan 0.000 0.469 211 A N 0.506 123.334 122.820 0.014 0.000 2.015 211 A HA -0.079 4.241 4.320 -0.001 0.000 0.219 211 A C 2.277 179.886 177.584 0.043 0.000 1.163 211 A CA 1.230 53.288 52.037 0.036 0.000 0.646 211 A CB -0.232 18.795 19.000 0.046 0.000 0.806 211 A HN 0.114 nan 8.150 nan 0.000 0.448 212 S N -1.137 114.589 115.700 0.044 0.000 2.527 212 S HA 0.087 4.556 4.470 -0.001 0.000 0.222 212 S C 0.998 175.608 174.600 0.018 0.000 0.985 212 S CA -0.110 58.124 58.200 0.057 0.000 0.921 212 S CB -0.151 63.115 63.200 0.110 0.000 0.772 212 S HN 0.572 nan 8.310 nan 0.000 0.529 213 R N 2.434 122.936 120.500 0.003 0.000 2.347 213 R HA 0.212 4.551 4.340 -0.001 0.000 0.304 213 R C 0.071 176.337 176.300 -0.057 0.000 1.072 213 R CA 0.057 56.144 56.100 -0.021 0.000 0.980 213 R CB 0.458 30.750 30.300 -0.014 0.000 0.986 213 R HN 0.057 nan 8.270 nan 0.000 0.448 214 S N 2.514 118.159 115.700 -0.092 0.000 2.516 214 S HA -0.036 4.433 4.470 -0.001 0.000 0.282 214 S C 1.239 175.769 174.600 -0.116 0.000 1.286 214 S CA -0.327 57.775 58.200 -0.163 0.000 1.066 214 S CB 0.969 64.062 63.200 -0.178 0.000 0.884 214 S HN 0.802 nan 8.310 nan 0.000 0.491 215 E N 5.541 125.668 120.200 -0.121 0.000 2.164 215 E HA -0.242 4.108 4.350 -0.001 0.000 0.206 215 E C 1.783 178.355 176.600 -0.047 0.000 1.032 215 E CA 2.454 58.818 56.400 -0.060 0.000 0.832 215 E CB -0.641 29.037 29.700 -0.037 0.000 0.742 215 E HN 0.757 nan 8.360 nan 0.000 0.460 216 A N 0.442 123.223 122.820 -0.064 0.000 1.873 216 A HA -0.168 4.151 4.320 -0.001 0.000 0.215 216 A C 2.261 179.823 177.584 -0.038 0.000 1.186 216 A CA 1.628 53.639 52.037 -0.043 0.000 0.616 216 A CB -0.781 18.191 19.000 -0.048 0.000 0.823 216 A HN 0.467 nan 8.150 nan 0.000 0.442 217 E N -0.123 120.047 120.200 -0.049 0.000 2.204 217 E HA -0.106 4.244 4.350 -0.001 0.000 0.195 217 E C 1.960 178.544 176.600 -0.027 0.000 0.990 217 E CA 0.884 57.261 56.400 -0.037 0.000 0.821 217 E CB -0.205 29.469 29.700 -0.043 0.000 0.750 217 E HN 0.557 nan 8.360 nan 0.000 0.477 218 A N 1.073 123.877 122.820 -0.028 0.000 1.873 218 A HA -0.183 4.137 4.320 -0.001 0.000 0.215 218 A C 1.906 179.482 177.584 -0.013 0.000 1.186 218 A CA 1.445 53.471 52.037 -0.018 0.000 0.616 218 A CB -0.361 18.630 19.000 -0.016 0.000 0.823 218 A HN 0.297 nan 8.150 nan 0.000 0.442 219 E N -0.133 120.060 120.200 -0.012 0.000 2.106 219 E HA -0.058 4.292 4.350 -0.001 0.000 0.192 219 E C 2.239 178.834 176.600 -0.008 0.000 0.984 219 E CA 0.779 57.175 56.400 -0.007 0.000 0.806 219 E CB -0.291 29.406 29.700 -0.005 0.000 0.750 219 E HN 0.592 nan 8.360 nan 0.000 0.458 220 A N 1.342 124.155 122.820 -0.012 0.000 2.024 220 A HA -0.093 4.226 4.320 -0.001 0.000 0.220 220 A C 2.208 179.785 177.584 -0.010 0.000 1.164 220 A CA 1.651 53.681 52.037 -0.011 0.000 0.643 220 A CB -0.306 18.685 19.000 -0.015 0.000 0.806 220 A HN 0.263 nan 8.150 nan 0.000 0.451 221 A N -1.985 120.828 122.820 -0.011 0.000 2.348 221 A HA 0.454 4.773 4.320 -0.001 0.000 0.224 221 A C 1.650 179.229 177.584 -0.008 0.000 1.227 221 A CA 1.000 53.031 52.037 -0.010 0.000 0.885 221 A CB -0.799 18.195 19.000 -0.011 0.000 0.933 221 A HN 1.816 nan 8.150 nan 0.000 0.506 222 G N -0.340 108.456 108.800 -0.006 0.000 2.225 222 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.267 222 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.267 222 G C 0.052 174.950 174.900 -0.003 0.000 1.024 222 G CA 0.695 45.793 45.100 -0.004 0.000 0.784 222 G HN 0.476 nan 8.290 nan 0.000 0.507 223 L N 1.037 122.257 121.223 -0.005 0.000 2.343 223 L HA 0.476 4.815 4.340 -0.001 0.000 0.275 223 L C -1.134 175.735 176.870 -0.001 0.000 1.056 223 L CA -2.266 52.572 54.840 -0.004 0.000 0.804 223 L CB 1.048 43.103 42.059 -0.006 0.000 1.203 223 L HN -0.015 nan 8.230 nan 0.000 0.440 224 P HA 0.063 nan 4.420 nan 0.000 0.269 224 P C -0.843 176.460 177.300 0.005 0.000 1.209 224 P CA -0.165 62.937 63.100 0.004 0.000 0.776 224 P CB 0.973 32.676 31.700 0.005 0.000 0.876 225 V N 3.058 122.978 119.914 0.009 0.000 2.472 225 V HA 0.161 4.280 4.120 -0.001 0.000 0.290 225 V C 0.561 176.666 176.094 0.018 0.000 1.037 225 V CA -0.807 61.499 62.300 0.011 0.000 0.908 225 V CB 1.791 33.621 31.823 0.012 0.000 0.985 225 V HN 0.269 nan 8.190 nan 0.000 0.454 226 V N 5.200 125.126 119.914 0.021 0.000 2.389 226 V HA 0.191 4.310 4.120 -0.001 0.000 0.264 226 V C 0.479 176.596 176.094 0.038 0.000 1.049 226 V CA -0.769 61.550 62.300 0.033 0.000 0.932 226 V CB 0.519 32.363 31.823 0.035 0.000 1.011 226 V HN 1.109 nan 8.190 nan 0.000 0.475 227 N N 4.639 123.362 118.700 0.040 0.000 2.326 227 N HA 0.081 4.820 4.740 -0.001 0.000 0.239 227 N C 0.808 176.343 175.510 0.041 0.000 1.301 227 N CA -0.525 52.547 53.050 0.037 0.000 0.909 227 N CB 0.511 39.018 38.487 0.034 0.000 1.156 227 N HN 0.321 nan 8.380 nan 0.000 0.462 228 L N -0.341 120.898 121.223 0.028 0.000 2.046 228 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 228 L C 1.296 178.185 176.870 0.032 0.000 1.077 228 L CA 1.859 56.714 54.840 0.025 0.000 0.747 228 L CB -1.040 41.012 42.059 -0.011 0.000 0.896 228 L HN 0.603 nan 8.230 nan 0.000 0.432 229 D N -1.309 119.108 120.400 0.028 0.000 2.144 229 D HA -0.162 4.477 4.640 -0.001 0.000 0.199 229 D C 1.921 178.245 176.300 0.039 0.000 0.984 229 D CA 1.798 55.816 54.000 0.029 0.000 0.834 229 D CB 0.057 40.873 40.800 0.028 0.000 0.955 229 D HN 0.400 nan 8.370 nan 0.000 0.465 230 T N 0.676 115.268 114.554 0.064 0.000 2.857 230 T HA -0.064 4.286 4.350 -0.001 0.000 0.266 230 T C 2.032 176.820 174.700 0.147 0.000 1.048 230 T CA 0.697 62.864 62.100 0.112 0.000 1.139 230 T CB 0.111 69.049 68.868 0.116 0.000 0.874 230 T HN 0.127 nan 8.240 nan 0.000 0.455 231 R N 0.472 121.038 120.500 0.108 0.000 2.090 231 R HA 0.142 4.481 4.340 -0.001 0.000 0.228 231 R C 2.316 178.674 176.300 0.096 0.000 1.110 231 R CA 0.859 57.030 56.100 0.117 0.000 0.973 231 R CB -0.344 30.011 30.300 0.091 0.000 0.869 231 R HN 0.347 nan 8.270 nan 0.000 0.440 232 L N 0.491 121.749 121.223 0.058 0.000 2.217 232 L HA -0.116 4.223 4.340 -0.001 0.000 0.211 232 L C 1.321 178.186 176.870 -0.008 0.000 1.107 232 L CA 0.788 55.652 54.840 0.041 0.000 0.783 232 L CB -0.334 41.747 42.059 0.036 0.000 0.919 232 L HN 0.119 nan 8.230 nan 0.000 0.442 233 D N -0.336 120.016 120.400 -0.080 0.000 2.219 233 D HA -0.145 4.494 4.640 -0.001 0.000 0.205 233 D C 0.417 176.353 176.300 -0.607 0.000 0.970 233 D CA 1.415 55.220 54.000 -0.324 0.000 0.851 233 D CB 0.089 40.654 40.800 -0.390 0.000 0.943 233 D HN 0.325 nan 8.370 nan 0.000 0.488 234 Y N -0.361 119.973 120.300 0.056 0.000 2.578 234 Y HA 0.255 4.804 4.550 -0.001 0.000 0.317 234 Y C 1.367 177.310 175.900 0.071 0.000 0.940 234 Y CA -0.707 57.427 58.100 0.056 0.000 1.174 234 Y CB 0.414 38.897 38.460 0.040 0.000 1.198 234 Y HN -0.313 nan 8.280 nan 0.000 0.597 235 R N 1.107 121.694 120.500 0.145 0.000 2.113 235 R HA -0.187 4.152 4.340 -0.001 0.000 0.244 235 R C 2.065 178.447 176.300 0.137 0.000 1.142 235 R CA 2.400 58.583 56.100 0.138 0.000 0.953 235 R CB -0.911 29.499 30.300 0.184 0.000 0.860 235 R HN 0.411 nan 8.270 nan 0.000 0.438 236 V N -1.565 118.466 119.914 0.196 0.000 2.568 236 V HA -0.156 3.963 4.120 -0.001 0.000 0.253 236 V C 2.087 178.249 176.094 0.113 0.000 1.072 236 V CA 1.962 64.357 62.300 0.158 0.000 1.084 236 V CB -0.614 31.309 31.823 0.167 0.000 0.676 236 V HN 0.280 nan 8.190 nan 0.000 0.469 237 I N 0.701 121.347 120.570 0.128 0.000 2.494 237 I HA -0.049 4.120 4.170 -0.001 0.000 0.250 237 I C 2.394 178.564 176.117 0.087 0.000 1.112 237 I CA 1.740 63.098 61.300 0.097 0.000 1.438 237 I CB -0.472 37.580 38.000 0.087 0.000 1.111 237 I HN 0.325 nan 8.210 nan 0.000 0.431 238 D N 1.463 121.924 120.400 0.102 0.000 2.178 238 D HA -0.166 4.473 4.640 -0.001 0.000 0.201 238 D C 2.125 178.475 176.300 0.084 0.000 0.980 238 D CA 1.183 55.238 54.000 0.092 0.000 0.842 238 D CB -0.060 40.801 40.800 0.101 0.000 0.948 238 D HN 0.232 nan 8.370 nan 0.000 0.472 239 L N -0.297 120.960 121.223 0.056 0.000 2.456 239 L HA 0.017 4.356 4.340 -0.001 0.000 0.224 239 L C 2.198 179.109 176.870 0.069 0.000 1.148 239 L CA 0.516 55.377 54.840 0.035 0.000 0.825 239 L CB -0.163 41.848 42.059 -0.081 0.000 0.937 239 L HN 0.014 nan 8.230 nan 0.000 0.450 240 R N -0.492 120.055 120.500 0.079 0.000 2.276 240 R HA -0.011 4.329 4.340 -0.001 0.000 0.203 240 R C 0.992 177.364 176.300 0.119 0.000 1.017 240 R CA 0.472 56.628 56.100 0.094 0.000 1.010 240 R CB -0.373 29.983 30.300 0.094 0.000 0.900 240 R HN 0.379 nan 8.270 nan 0.000 0.469 241 T N -1.236 113.390 114.554 0.120 0.000 2.903 241 T HA 0.015 4.364 4.350 -0.001 0.000 0.314 241 T C 1.776 176.546 174.700 0.118 0.000 1.078 241 T CA -0.139 62.040 62.100 0.133 0.000 1.114 241 T CB 1.302 70.241 68.868 0.119 0.000 0.987 241 T HN 0.012 nan 8.240 nan 0.000 0.548 242 V N 0.296 120.271 119.914 0.103 0.000 2.407 242 V HA -0.133 3.986 4.120 -0.001 0.000 0.248 242 V C 2.290 178.424 176.094 0.067 0.000 1.055 242 V CA 2.058 64.403 62.300 0.073 0.000 1.049 242 V CB -1.917 29.931 31.823 0.042 0.000 0.662 242 V HN 1.008 nan 8.190 nan 0.000 0.455 243 T N 1.078 115.677 114.554 0.075 0.000 2.746 243 T HA -0.165 4.184 4.350 -0.001 0.000 0.267 243 T C 1.790 176.544 174.700 0.089 0.000 1.039 243 T CA 2.352 64.502 62.100 0.084 0.000 1.142 243 T CB -0.653 68.289 68.868 0.124 0.000 0.866 243 T HN 0.703 nan 8.240 nan 0.000 0.444 244 N N 0.361 119.135 118.700 0.124 0.000 2.244 244 N HA -0.072 4.667 4.740 -0.001 0.000 0.183 244 N C 2.172 177.814 175.510 0.221 0.000 1.016 244 N CA 0.543 53.700 53.050 0.179 0.000 0.866 244 N CB 0.018 38.635 38.487 0.216 0.000 0.980 244 N HN 0.265 nan 8.380 nan 0.000 0.430 245 Q N 0.556 120.448 119.800 0.153 0.000 2.119 245 Q HA -0.049 4.291 4.340 -0.001 0.000 0.201 245 Q C 2.134 178.201 176.000 0.111 0.000 0.972 245 Q CA 1.122 57.010 55.803 0.141 0.000 0.847 245 Q CB -0.265 28.536 28.738 0.105 0.000 0.903 245 Q HN 0.412 nan 8.270 nan 0.000 0.433 246 A N 0.996 123.854 122.820 0.063 0.000 1.873 246 A HA -0.114 4.205 4.320 -0.001 0.000 0.215 246 A C 2.159 179.710 177.584 -0.054 0.000 1.186 246 A CA 0.859 52.907 52.037 0.018 0.000 0.616 246 A CB -0.636 18.358 19.000 -0.009 0.000 0.823 246 A HN 0.281 nan 8.150 nan 0.000 0.442 247 I N -1.582 118.916 120.570 -0.120 0.000 2.194 247 I HA -0.269 3.901 4.170 -0.001 0.000 0.246 247 I C 1.937 177.760 176.117 -0.491 0.000 1.093 247 I CA 1.593 62.685 61.300 -0.347 0.000 1.355 247 I CB -0.373 37.308 38.000 -0.531 0.000 1.046 247 I HN 0.309 nan 8.210 nan 0.000 0.413 248 F N 0.406 120.311 119.950 -0.077 0.000 2.710 248 F HA 0.045 4.571 4.527 -0.001 0.000 0.298 248 F C 2.448 178.194 175.800 -0.090 0.000 1.137 248 F CA 0.472 58.418 58.000 -0.089 0.000 1.444 248 F CB -0.352 38.600 39.000 -0.080 0.000 1.111 248 F HN -0.116 nan 8.300 nan 0.000 0.580 249 R N -0.034 120.478 120.500 0.021 0.000 2.075 249 R HA 0.001 4.340 4.340 -0.001 0.000 0.226 249 R C 2.131 178.271 176.300 -0.267 0.000 1.114 249 R CA 1.129 57.227 56.100 -0.003 0.000 0.972 249 R CB -0.355 30.006 30.300 0.103 0.000 0.869 249 R HN 0.268 nan 8.270 nan 0.000 0.437 250 I N 0.961 121.300 120.570 -0.384 0.000 2.179 250 I HA -0.331 3.838 4.170 -0.001 0.000 0.242 250 I C 2.797 178.611 176.117 -0.505 0.000 1.088 250 I CA 1.402 62.307 61.300 -0.658 0.000 1.357 250 I CB -0.283 37.484 38.000 -0.388 0.000 1.051 250 I HN 0.240 nan 8.210 nan 0.000 0.409 251 Q N 1.173 120.779 119.800 -0.324 0.000 2.061 251 Q HA -0.256 4.083 4.340 -0.001 0.000 0.204 251 Q C 2.283 178.182 176.000 -0.169 0.000 0.984 251 Q CA 2.217 57.884 55.803 -0.227 0.000 0.846 251 Q CB -0.180 28.470 28.738 -0.147 0.000 0.902 251 Q HN 0.533 nan 8.270 nan 0.000 0.421 252 A N 0.268 123.021 122.820 -0.111 0.000 1.933 252 A HA -0.081 4.238 4.320 -0.001 0.000 0.218 252 A C 2.258 179.793 177.584 -0.082 0.000 1.175 252 A CA 1.489 53.495 52.037 -0.051 0.000 0.628 252 A CB -1.216 17.794 19.000 0.017 0.000 0.814 252 A HN 0.621 nan 8.150 nan 0.000 0.444 253 G N -0.645 108.016 108.800 -0.232 0.000 2.422 253 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.218 253 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.218 253 G C 1.475 176.279 174.900 -0.161 0.000 1.146 253 G CA 1.142 46.123 45.100 -0.199 0.000 0.769 253 G HN 0.305 nan 8.290 nan 0.000 0.547 254 V N 0.491 120.245 119.914 -0.267 0.000 2.343 254 V HA -0.211 3.909 4.120 -0.001 0.000 0.247 254 V C 3.029 179.037 176.094 -0.143 0.000 1.051 254 V CA 1.784 63.939 62.300 -0.242 0.000 1.036 254 V CB -0.613 31.038 31.823 -0.287 0.000 0.654 254 V HN 0.495 nan 8.190 nan 0.000 0.451 255 C N -0.319 118.909 119.300 -0.119 0.000 2.425 255 C HA -0.156 4.303 4.460 -0.001 0.000 0.277 255 C C 2.746 177.756 174.990 0.034 0.000 1.280 255 C CA 1.353 60.330 59.018 -0.069 0.000 1.744 255 C CB -0.865 26.842 27.740 -0.056 0.000 1.989 255 C HN 0.711 nan 8.230 nan 0.000 0.491 256 E N 0.617 120.844 120.200 0.044 0.000 2.072 256 E HA -0.153 4.196 4.350 -0.001 0.000 0.191 256 E C 2.028 178.692 176.600 0.107 0.000 0.985 256 E CA 0.962 57.414 56.400 0.087 0.000 0.801 256 E CB -0.129 29.637 29.700 0.110 0.000 0.750 256 E HN 0.608 nan 8.360 nan 0.000 0.452 257 L N 0.118 121.405 121.223 0.107 0.000 2.046 257 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 257 L C 2.457 179.430 176.870 0.171 0.000 1.077 257 L CA 1.109 56.058 54.840 0.182 0.000 0.747 257 L CB -0.494 41.591 42.059 0.043 0.000 0.896 257 L HN 0.222 nan 8.230 nan 0.000 0.432 258 F N 0.861 120.730 119.950 -0.135 0.000 2.095 258 F HA -0.226 4.301 4.527 -0.001 0.000 0.298 258 F C 2.742 178.349 175.800 -0.322 0.000 1.104 258 F CA 1.599 59.438 58.000 -0.268 0.000 1.232 258 F CB -0.126 38.675 39.000 -0.331 0.000 0.987 258 F HN -0.145 nan 8.300 nan 0.000 0.475 259 R N -0.045 120.414 120.500 -0.067 0.000 2.092 259 R HA -0.164 4.175 4.340 -0.001 0.000 0.231 259 R C 2.281 178.474 176.300 -0.178 0.000 1.119 259 R CA 1.476 57.446 56.100 -0.216 0.000 0.970 259 R CB -0.535 29.784 30.300 0.031 0.000 0.864 259 R HN 0.461 nan 8.270 nan 0.000 0.440 260 E N 0.187 120.344 120.200 -0.072 0.000 2.031 260 E HA -0.255 4.094 4.350 -0.001 0.000 0.193 260 E C 1.772 178.214 176.600 -0.264 0.000 0.994 260 E CA 1.302 57.657 56.400 -0.075 0.000 0.800 260 E CB -0.180 29.568 29.700 0.080 0.000 0.752 260 E HN 0.318 nan 8.360 nan 0.000 0.447 261 Y N 1.112 121.120 120.300 -0.487 0.000 2.145 261 Y HA -0.174 4.376 4.550 -0.001 0.000 0.286 261 Y C 1.971 177.547 175.900 -0.540 0.000 1.145 261 Y CA 1.679 59.354 58.100 -0.708 0.000 1.148 261 Y CB -0.176 37.819 38.460 -0.775 0.000 0.981 261 Y HN 0.046 nan 8.280 nan 0.000 0.507 262 L N -0.302 120.541 121.223 -0.634 0.000 2.275 262 L HA -0.155 4.184 4.340 -0.001 0.000 0.215 262 L C 2.679 179.360 176.870 -0.314 0.000 1.119 262 L CA 0.807 55.222 54.840 -0.708 0.000 0.790 262 L CB -0.805 40.630 42.059 -1.039 0.000 0.919 262 L HN 0.355 nan 8.230 nan 0.000 0.443 263 A N 0.262 122.932 122.820 -0.250 0.000 1.930 263 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 263 A C 2.451 179.948 177.584 -0.144 0.000 1.175 263 A CA 2.035 54.016 52.037 -0.092 0.000 0.627 263 A CB -0.846 18.115 19.000 -0.065 0.000 0.815 263 A HN 0.489 nan 8.150 nan 0.000 0.443 264 T N -2.943 111.432 114.554 -0.298 0.000 2.962 264 T HA -0.020 4.329 4.350 -0.001 0.000 0.270 264 T C 1.338 175.887 174.700 -0.253 0.000 1.088 264 T CA 1.284 63.212 62.100 -0.287 0.000 1.127 264 T CB -0.130 68.504 68.868 -0.391 0.000 0.883 264 T HN 0.244 nan 8.240 nan 0.000 0.493 265 K N 0.880 121.121 120.400 -0.264 0.000 2.387 265 K HA 0.174 4.494 4.320 -0.001 0.000 0.198 265 K C 0.205 176.870 176.600 0.108 0.000 1.022 265 K CA -0.054 56.194 56.287 -0.065 0.000 1.128 265 K CB 0.257 32.746 32.500 -0.018 0.000 0.853 265 K HN 0.270 nan 8.250 nan 0.000 0.523 266 K N 0.059 120.501 120.400 0.071 0.000 3.167 266 K HA -0.161 4.158 4.320 -0.001 0.000 0.272 266 K C -0.327 176.332 176.600 0.098 0.000 1.137 266 K CA 0.508 56.829 56.287 0.058 0.000 0.800 266 K CB -2.542 29.949 32.500 -0.015 0.000 1.253 266 K HN 0.053 nan 8.250 nan 0.000 0.497 267 F N 0.667 120.623 119.950 0.010 0.000 2.382 267 F HA 0.239 4.766 4.527 -0.001 0.000 0.331 267 F C 1.468 177.326 175.800 0.096 0.000 1.121 267 F CA 0.109 58.164 58.000 0.092 0.000 1.183 267 F CB 0.999 40.116 39.000 0.196 0.000 1.207 267 F HN -0.182 nan 8.300 nan 0.000 0.555 268 T N 2.088 116.750 114.554 0.179 0.000 2.779 268 T HA 0.180 4.529 4.350 -0.001 0.000 0.280 268 T C -0.468 174.116 174.700 -0.194 0.000 0.987 268 T CA -0.719 61.407 62.100 0.044 0.000 0.966 268 T CB 0.949 69.867 68.868 0.083 0.000 0.933 268 T HN 0.529 nan 8.240 nan 0.000 0.442 269 E N 2.847 122.798 120.200 -0.415 0.000 2.338 269 E HA 0.422 4.771 4.350 -0.001 0.000 0.272 269 E C -0.288 175.997 176.600 -0.525 0.000 1.029 269 E CA -0.642 55.224 56.400 -0.890 0.000 0.872 269 E CB 0.615 29.858 29.700 -0.761 0.000 1.015 269 E HN 0.479 nan 8.360 nan 0.000 0.417 270 V N 1.542 121.103 119.914 -0.588 0.000 3.126 270 V HA 0.580 4.699 4.120 -0.001 0.000 0.314 270 V C -1.302 174.391 176.094 -0.667 0.000 1.138 270 V CA -0.919 61.101 62.300 -0.466 0.000 1.034 270 V CB 1.764 33.392 31.823 -0.325 0.000 1.075 270 V HN 0.781 nan 8.190 nan 0.000 0.442 271 H N 0.791 119.799 119.070 -0.104 0.000 2.823 271 H HA 0.716 5.271 4.556 -0.001 0.000 0.332 271 H C -0.075 175.218 175.328 -0.058 0.000 0.980 271 H CA 0.104 56.114 56.048 -0.063 0.000 1.286 271 H CB 1.778 31.516 29.762 -0.041 0.000 1.541 271 H HN 1.107 nan 8.280 nan 0.000 0.521 272 T N 0.976 115.553 114.554 0.039 0.000 2.912 272 T HA 0.506 4.856 4.350 -0.001 0.000 0.288 272 T C -2.570 172.160 174.700 0.049 0.000 1.030 272 T CA -2.277 59.836 62.100 0.021 0.000 1.020 272 T CB 1.851 70.715 68.868 -0.006 0.000 1.056 272 T HN 0.284 nan 8.240 nan 0.000 0.480 273 P HA 0.291 nan 4.420 nan 0.000 0.272 273 P C -0.075 177.269 177.300 0.073 0.000 1.223 273 P CA -0.502 62.632 63.100 0.057 0.000 0.784 273 P CB 0.876 32.602 31.700 0.044 0.000 0.923 274 K N 1.051 121.506 120.400 0.091 0.000 2.352 274 K HA 0.251 4.570 4.320 -0.001 0.000 0.194 274 K C 0.719 177.373 176.600 0.091 0.000 1.038 274 K CA 0.164 56.534 56.287 0.138 0.000 1.023 274 K CB 0.065 32.699 32.500 0.223 0.000 0.840 274 K HN 0.456 nan 8.250 nan 0.000 0.519 275 L N 2.490 123.734 121.223 0.035 0.000 2.265 275 L HA 0.329 4.668 4.340 -0.001 0.000 0.288 275 L C -0.159 176.689 176.870 -0.036 0.000 1.058 275 L CA -0.393 54.424 54.840 -0.038 0.000 0.809 275 L CB 0.610 42.600 42.059 -0.114 0.000 1.179 275 L HN -0.157 nan 8.230 nan 0.000 0.429 276 L N 1.801 123.029 121.223 0.007 0.000 2.322 276 L HA 0.527 4.866 4.340 -0.001 0.000 0.269 276 L C 1.272 178.183 176.870 0.068 0.000 1.012 276 L CA -0.499 54.366 54.840 0.042 0.000 0.815 276 L CB 1.686 43.797 42.059 0.087 0.000 1.295 276 L HN 0.627 nan 8.230 nan 0.000 0.438 277 G N 0.364 109.196 108.800 0.054 0.000 2.551 277 G HA2 0.379 4.338 3.960 -0.001 0.000 0.216 277 G HA3 0.379 4.338 3.960 -0.001 0.000 0.216 277 G C 0.300 175.305 174.900 0.175 0.000 1.137 277 G CA 0.819 45.972 45.100 0.088 0.000 0.798 277 G HN 0.664 nan 8.290 nan 0.000 0.536 278 A N -0.684 122.153 122.820 0.029 0.000 2.594 278 A HA 0.720 5.039 4.320 -0.001 0.000 0.295 278 A C -2.987 174.385 177.584 -0.354 0.000 1.071 278 A CA -1.093 50.800 52.037 -0.239 0.000 0.685 278 A CB 1.030 19.943 19.000 -0.145 0.000 1.285 278 A HN -0.032 nan 8.150 nan 0.000 0.405 279 P HA 0.062 nan 4.420 nan 0.000 0.267 279 P C 1.169 178.348 177.300 -0.201 0.000 1.201 279 P CA 0.680 63.571 63.100 -0.349 0.000 0.775 279 P CB 0.702 32.186 31.700 -0.360 0.000 0.854 280 S N 0.771 116.401 115.700 -0.116 0.000 2.383 280 S HA -0.131 4.338 4.470 -0.001 0.000 0.227 280 S C 0.364 174.855 174.600 -0.181 0.000 1.026 280 S CA 0.775 58.875 58.200 -0.166 0.000 0.981 280 S CB -0.571 62.552 63.200 -0.128 0.000 0.818 280 S HN 0.695 nan 8.310 nan 0.000 0.472 281 E N -0.075 120.055 120.200 -0.117 0.000 2.361 281 E HA 0.529 4.879 4.350 -0.001 0.000 0.270 281 E C 0.537 177.080 176.600 -0.094 0.000 0.911 281 E CA -0.595 55.736 56.400 -0.115 0.000 0.818 281 E CB 0.802 30.451 29.700 -0.085 0.000 1.332 281 E HN 0.093 nan 8.360 nan 0.000 0.402 282 G N 3.132 111.864 108.800 -0.114 0.000 2.549 282 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.222 282 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.222 282 G C 1.100 175.960 174.900 -0.067 0.000 1.100 282 G CA 0.495 45.532 45.100 -0.105 0.000 0.739 282 G HN 0.644 nan 8.290 nan 0.000 0.577 283 G N -0.352 108.417 108.800 -0.051 0.000 3.286 283 G HA2 0.369 4.329 3.960 -0.001 0.000 0.213 283 G HA3 0.369 4.329 3.960 -0.001 0.000 0.213 283 G C 0.233 175.120 174.900 -0.022 0.000 1.274 283 G CA 0.619 45.701 45.100 -0.031 0.000 1.218 283 G HN 0.415 nan 8.290 nan 0.000 0.504 284 S N -1.864 113.817 115.700 -0.031 0.000 2.757 284 S HA 0.511 4.980 4.470 -0.001 0.000 0.285 284 S C -0.541 174.038 174.600 -0.035 0.000 1.196 284 S CA -0.596 57.589 58.200 -0.025 0.000 0.856 284 S CB 1.319 64.510 63.200 -0.015 0.000 1.212 284 S HN 0.113 nan 8.310 nan 0.000 0.516 285 S N 0.608 116.281 115.700 -0.045 0.000 2.545 285 S HA 0.710 5.180 4.470 -0.001 0.000 0.275 285 S C -0.798 173.730 174.600 -0.120 0.000 1.299 285 S CA -0.285 57.869 58.200 -0.077 0.000 1.048 285 S CB 0.505 63.650 63.200 -0.092 0.000 0.938 285 S HN 0.623 nan 8.310 nan 0.000 0.496 286 V N 5.130 124.967 119.914 -0.128 0.000 3.120 286 V HA 0.563 4.682 4.120 -0.001 0.000 0.303 286 V C -1.888 174.148 176.094 -0.097 0.000 1.238 286 V CA -0.889 61.340 62.300 -0.117 0.000 1.008 286 V CB 1.841 33.693 31.823 0.048 0.000 1.064 286 V HN 0.832 nan 8.190 nan 0.000 0.434 287 F N 3.560 123.553 119.950 0.072 0.000 2.424 287 F HA 0.498 5.024 4.527 -0.001 0.000 0.356 287 F C 0.524 176.305 175.800 -0.032 0.000 1.110 287 F CA -0.150 57.843 58.000 -0.012 0.000 1.161 287 F CB 0.925 39.853 39.000 -0.120 0.000 1.115 287 F HN 0.566 nan 8.300 nan 0.000 0.507 288 E N 3.078 123.347 120.200 0.114 0.000 2.216 288 E HA 0.600 4.950 4.350 -0.001 0.000 0.279 288 E C -1.548 174.945 176.600 -0.178 0.000 0.997 288 E CA -0.587 55.720 56.400 -0.154 0.000 0.817 288 E CB 1.306 30.938 29.700 -0.113 0.000 1.096 288 E HN 0.400 nan 8.360 nan 0.000 0.393 289 V N 3.332 123.066 119.914 -0.300 0.000 2.555 289 V HA 0.248 4.367 4.120 -0.001 0.000 0.302 289 V C 0.013 176.010 176.094 -0.162 0.000 1.038 289 V CA -0.926 61.258 62.300 -0.194 0.000 0.887 289 V CB 1.864 33.589 31.823 -0.162 0.000 0.991 289 V HN 0.764 nan 8.190 nan 0.000 0.434 290 T N 4.235 118.719 114.554 -0.117 0.000 2.779 290 T HA 0.271 4.620 4.350 -0.001 0.000 0.296 290 T C -0.798 173.857 174.700 -0.075 0.000 0.938 290 T CA 0.520 62.562 62.100 -0.097 0.000 1.119 290 T CB -0.256 68.546 68.868 -0.110 0.000 0.891 290 T HN 0.574 nan 8.240 nan 0.000 0.526 291 Y N 5.367 125.555 120.300 -0.187 0.000 2.749 291 Y HA 0.418 4.967 4.550 -0.001 0.000 0.343 291 Y C 0.100 175.996 175.900 -0.006 0.000 1.015 291 Y CA -1.479 56.519 58.100 -0.171 0.000 1.270 291 Y CB -0.594 37.859 38.460 -0.012 0.000 1.097 291 Y HN 0.781 nan 8.280 nan 0.000 0.571 292 F N 0.425 120.264 119.950 -0.184 0.000 2.192 292 F HA -0.472 4.054 4.527 -0.001 0.000 0.317 292 F C 1.393 177.160 175.800 -0.056 0.000 1.454 292 F CA 1.166 59.076 58.000 -0.151 0.000 0.932 292 F CB -0.544 38.331 39.000 -0.208 0.000 4.108 292 F HN 0.220 nan 8.300 nan 0.000 0.138 293 K N 1.629 122.140 120.400 0.184 0.000 2.487 293 K HA 0.290 4.609 4.320 -0.001 0.000 0.192 293 K C 0.748 177.402 176.600 0.089 0.000 1.027 293 K CA 0.958 57.300 56.287 0.093 0.000 1.054 293 K CB -0.424 32.121 32.500 0.075 0.000 0.824 293 K HN 0.592 nan 8.250 nan 0.000 0.510 294 G N 0.331 109.212 108.800 0.136 0.000 3.122 294 G HA2 0.429 4.389 3.960 -0.001 0.000 0.180 294 G HA3 0.429 4.389 3.960 -0.001 0.000 0.180 294 G C -0.764 174.197 174.900 0.101 0.000 1.279 294 G CA -0.364 44.812 45.100 0.127 0.000 0.987 294 G HN -0.137 nan 8.290 nan 0.000 0.589 295 K N -0.669 119.776 120.400 0.075 0.000 2.385 295 K HA 0.808 5.127 4.320 -0.001 0.000 0.248 295 K C -0.581 175.926 176.600 -0.154 0.000 0.955 295 K CA -0.586 55.661 56.287 -0.066 0.000 0.816 295 K CB 2.111 34.532 32.500 -0.133 0.000 1.250 295 K HN 0.748 nan 8.250 nan 0.000 0.434 296 A N 1.267 123.856 122.820 -0.384 0.000 2.532 296 A HA 0.853 5.172 4.320 -0.001 0.000 0.290 296 A C -1.787 175.375 177.584 -0.704 0.000 1.143 296 A CA -0.616 51.178 52.037 -0.404 0.000 0.728 296 A CB 1.118 19.861 19.000 -0.429 0.000 1.317 296 A HN 0.553 nan 8.150 nan 0.000 0.414 297 Y N -0.718 119.534 120.300 -0.080 0.000 2.524 297 Y HA 0.540 5.090 4.550 -0.001 0.000 0.347 297 Y C -0.260 175.617 175.900 -0.039 0.000 1.005 297 Y CA -0.688 57.390 58.100 -0.037 0.000 1.025 297 Y CB 1.797 40.248 38.460 -0.016 0.000 1.275 297 Y HN 0.547 nan 8.280 nan 0.000 0.460 298 L N 3.032 124.310 121.223 0.092 0.000 2.319 298 L HA 0.543 4.882 4.340 -0.001 0.000 0.280 298 L C 0.498 177.487 176.870 0.198 0.000 1.099 298 L CA -0.865 53.983 54.840 0.013 0.000 0.828 298 L CB 0.767 42.606 42.059 -0.366 0.000 1.150 298 L HN 0.820 nan 8.230 nan 0.000 0.442 299 A N 3.797 126.762 122.820 0.242 0.000 2.546 299 A HA 0.101 4.420 4.320 -0.001 0.000 0.243 299 A C 0.748 178.487 177.584 0.260 0.000 1.063 299 A CA 0.166 52.342 52.037 0.231 0.000 0.757 299 A CB 0.216 19.324 19.000 0.179 0.000 0.991 299 A HN 0.897 nan 8.150 nan 0.000 0.503 300 Q N 0.937 120.844 119.800 0.179 0.000 2.245 300 Q HA 0.130 4.469 4.340 -0.001 0.000 0.236 300 Q C -0.444 175.597 176.000 0.068 0.000 0.842 300 Q CA 0.284 56.167 55.803 0.133 0.000 0.945 300 Q CB 0.734 29.549 28.738 0.128 0.000 1.122 300 Q HN 0.669 nan 8.270 nan 0.000 0.506 301 S N 1.930 117.673 115.700 0.071 0.000 2.259 301 S HA 0.248 4.717 4.470 -0.001 0.000 0.181 301 S C -2.222 172.329 174.600 -0.083 0.000 1.589 301 S CA -0.777 57.390 58.200 -0.054 0.000 1.234 301 S CB 1.378 64.515 63.200 -0.104 0.000 1.119 301 S HN 0.018 nan 8.310 nan 0.000 0.458 302 P HA -0.151 nan 4.420 nan 0.000 0.219 302 P C 1.540 178.796 177.300 -0.074 0.000 1.146 302 P CA 0.997 64.070 63.100 -0.046 0.000 0.808 302 P CB 0.183 31.850 31.700 -0.056 0.000 0.779 303 Q N -1.635 118.044 119.800 -0.202 0.000 2.170 303 Q HA -0.140 4.199 4.340 -0.001 0.000 0.203 303 Q C 1.957 177.865 176.000 -0.153 0.000 0.976 303 Q CA 1.282 56.946 55.803 -0.232 0.000 0.858 303 Q CB -0.776 27.711 28.738 -0.418 0.000 0.907 303 Q HN 0.337 nan 8.270 nan 0.000 0.433 304 F N 1.260 121.194 119.950 -0.026 0.000 2.102 304 F HA -0.164 4.362 4.527 -0.001 0.000 0.298 304 F C 2.045 177.926 175.800 0.135 0.000 1.105 304 F CA 0.970 59.007 58.000 0.062 0.000 1.239 304 F CB -0.887 38.072 39.000 -0.069 0.000 0.991 304 F HN 0.189 nan 8.300 nan 0.000 0.474 305 N N -0.152 118.690 118.700 0.237 0.000 2.223 305 N HA -0.156 4.583 4.740 -0.001 0.000 0.185 305 N C 1.802 177.345 175.510 0.056 0.000 1.016 305 N CA 0.558 53.682 53.050 0.123 0.000 0.863 305 N CB 0.039 38.567 38.487 0.068 0.000 0.983 305 N HN 0.084 nan 8.380 nan 0.000 0.429 306 K N 1.296 121.726 120.400 0.050 0.000 2.057 306 K HA -0.136 4.183 4.320 -0.001 0.000 0.207 306 K C 1.905 178.519 176.600 0.023 0.000 1.049 306 K CA 1.243 57.542 56.287 0.021 0.000 0.931 306 K CB -0.388 32.135 32.500 0.038 0.000 0.714 306 K HN 0.418 nan 8.250 nan 0.000 0.440 307 Q N 0.393 120.251 119.800 0.095 0.000 2.167 307 Q HA -0.123 4.216 4.340 -0.001 0.000 0.202 307 Q C 2.060 178.009 176.000 -0.086 0.000 0.970 307 Q CA 0.885 56.724 55.803 0.060 0.000 0.855 307 Q CB 0.022 28.985 28.738 0.375 0.000 0.911 307 Q HN 0.250 nan 8.270 nan 0.000 0.438 308 Q N 0.442 120.220 119.800 -0.036 0.000 2.170 308 Q HA -0.079 4.261 4.340 -0.001 0.000 0.203 308 Q C 2.067 178.004 176.000 -0.106 0.000 0.976 308 Q CA 1.014 56.742 55.803 -0.124 0.000 0.858 308 Q CB -0.071 28.640 28.738 -0.044 0.000 0.907 308 Q HN 0.448 nan 8.270 nan 0.000 0.433 309 L N -0.192 120.972 121.223 -0.097 0.000 2.217 309 L HA -0.103 4.236 4.340 -0.001 0.000 0.211 309 L C 2.040 178.916 176.870 0.009 0.000 1.107 309 L CA 0.239 55.012 54.840 -0.111 0.000 0.783 309 L CB -0.262 41.646 42.059 -0.252 0.000 0.919 309 L HN 0.160 nan 8.230 nan 0.000 0.442 310 I N -0.609 119.917 120.570 -0.075 0.000 2.252 310 I HA -0.188 3.982 4.170 -0.001 0.000 0.245 310 I C 2.529 178.591 176.117 -0.090 0.000 1.102 310 I CA 1.208 62.444 61.300 -0.108 0.000 1.385 310 I CB -0.785 37.019 38.000 -0.327 0.000 1.064 310 I HN 0.036 nan 8.210 nan 0.000 0.414 311 V N 1.387 121.218 119.914 -0.138 0.000 2.490 311 V HA -0.180 3.939 4.120 -0.001 0.000 0.250 311 V C 2.389 178.481 176.094 -0.005 0.000 1.061 311 V CA 1.618 63.855 62.300 -0.105 0.000 1.064 311 V CB -0.945 30.735 31.823 -0.239 0.000 0.670 311 V HN 0.467 nan 8.190 nan 0.000 0.461 312 A N -1.300 121.549 122.820 0.048 0.000 2.276 312 A HA 0.070 4.390 4.320 -0.001 0.000 0.212 312 A C 0.803 178.495 177.584 0.181 0.000 1.230 312 A CA 0.612 52.739 52.037 0.149 0.000 0.844 312 A CB -0.382 18.755 19.000 0.229 0.000 0.860 312 A HN 0.556 nan 8.150 nan 0.000 0.486 313 D N -3.079 117.374 120.400 0.088 0.000 3.017 313 D HA -0.179 4.460 4.640 -0.001 0.000 0.220 313 D C 0.143 176.393 176.300 -0.084 0.000 1.141 313 D CA 0.915 54.901 54.000 -0.022 0.000 0.848 313 D CB -1.981 38.757 40.800 -0.103 0.000 1.102 313 D HN 0.494 nan 8.370 nan 0.000 0.427 314 F N 0.514 120.416 119.950 -0.080 0.000 2.615 314 F HA 0.041 4.567 4.527 -0.002 0.000 0.297 314 F C 1.873 177.606 175.800 -0.112 0.000 1.124 314 F CA 0.909 58.858 58.000 -0.085 0.000 1.451 314 F CB 0.289 39.242 39.000 -0.078 0.000 1.103 314 F HN -0.120 nan 8.300 nan 0.000 0.569 315 E N -0.235 119.981 120.200 0.028 0.000 4.586 315 E HA -0.304 4.045 4.350 -0.001 0.000 0.271 315 E C 0.294 176.808 176.600 -0.144 0.000 0.767 315 E CA 1.387 57.750 56.400 -0.062 0.000 1.491 315 E CB -0.898 28.745 29.700 -0.095 0.000 1.758 315 E HN 0.407 nan 8.360 nan 0.000 0.398 316 R N -0.443 119.944 120.500 -0.188 0.000 2.603 316 R HA 0.423 4.763 4.340 -0.001 0.000 0.280 316 R C -0.785 175.386 176.300 -0.216 0.000 1.185 316 R CA 0.022 55.824 56.100 -0.497 0.000 1.039 316 R CB 2.221 31.872 30.300 -1.081 0.000 1.247 316 R HN 0.047 nan 8.270 nan 0.000 0.413 317 V N -0.134 119.814 119.914 0.055 0.000 3.188 317 V HA 0.842 4.962 4.120 -0.001 0.000 0.305 317 V C -1.564 174.807 176.094 0.462 0.000 1.232 317 V CA -1.003 61.425 62.300 0.212 0.000 1.043 317 V CB 2.149 33.994 31.823 0.038 0.000 1.068 317 V HN 0.755 nan 8.190 nan 0.000 0.439 318 Y N -0.618 119.812 120.300 0.218 0.000 2.609 318 Y HA 0.898 5.447 4.550 -0.001 0.000 0.336 318 Y C -1.062 174.881 175.900 0.072 0.000 1.129 318 Y CA -0.865 57.345 58.100 0.182 0.000 1.040 318 Y CB 1.782 40.354 38.460 0.186 0.000 1.310 318 Y HN 1.040 nan 8.280 nan 0.000 0.460 319 E N 2.815 123.174 120.200 0.265 0.000 2.331 319 E HA 0.667 5.016 4.350 -0.001 0.000 0.275 319 E C -2.062 174.628 176.600 0.149 0.000 0.895 319 E CA -0.816 55.622 56.400 0.064 0.000 0.753 319 E CB 2.090 31.762 29.700 -0.047 0.000 1.216 319 E HN 0.777 nan 8.360 nan 0.000 0.434 320 I N 3.631 124.260 120.570 0.098 0.000 2.418 320 I HA 0.718 4.887 4.170 -0.001 0.000 0.287 320 I C 0.152 176.272 176.117 0.005 0.000 1.008 320 I CA -0.528 60.788 61.300 0.026 0.000 1.104 320 I CB 1.696 39.725 38.000 0.047 0.000 1.264 320 I HN 0.683 nan 8.210 nan 0.000 0.438 321 G N 6.813 115.580 108.800 -0.055 0.000 2.441 321 G HA2 0.403 4.362 3.960 -0.001 0.000 0.294 321 G HA3 0.403 4.362 3.960 -0.001 0.000 0.294 321 G C -3.303 171.488 174.900 -0.181 0.000 1.393 321 G CA -0.701 44.358 45.100 -0.068 0.000 0.796 321 G HN 0.270 nan 8.290 nan 0.000 0.494 322 P HA 0.413 nan 4.420 nan 0.000 0.268 322 P C -0.587 176.336 177.300 -0.628 0.000 1.205 322 P CA -0.006 62.824 63.100 -0.451 0.000 0.771 322 P CB 1.621 33.085 31.700 -0.394 0.000 0.858 323 V N 3.997 123.334 119.914 -0.962 0.000 2.709 323 V HA 0.412 4.531 4.120 -0.001 0.000 0.308 323 V C -0.159 175.329 176.094 -1.011 0.000 1.062 323 V CA -0.466 61.288 62.300 -0.911 0.000 0.901 323 V CB 1.482 32.639 31.823 -1.110 0.000 1.003 323 V HN 0.345 nan 8.190 nan 0.000 0.425 324 F N 3.285 123.162 119.950 -0.122 0.000 2.470 324 F HA 0.758 5.284 4.527 -0.001 0.000 0.329 324 F C 0.576 176.463 175.800 0.144 0.000 1.072 324 F CA -0.789 57.277 58.000 0.110 0.000 0.989 324 F CB 1.529 40.702 39.000 0.287 0.000 1.193 324 F HN 0.145 nan 8.300 nan 0.000 0.481 325 R N 1.505 122.254 120.500 0.415 0.000 2.521 325 R HA 0.425 4.764 4.340 -0.001 0.000 0.295 325 R C -0.023 176.294 176.300 0.028 0.000 1.183 325 R CA -0.473 55.745 56.100 0.198 0.000 0.957 325 R CB 1.420 31.848 30.300 0.213 0.000 1.171 325 R HN 0.796 nan 8.270 nan 0.000 0.494 326 A N 2.192 124.783 122.820 -0.381 0.000 2.238 326 A HA 0.054 4.373 4.320 -0.001 0.000 0.208 326 A C 0.332 177.719 177.584 -0.328 0.000 1.177 326 A CA 0.216 51.707 52.037 -0.909 0.000 0.804 326 A CB -0.002 18.244 19.000 -1.256 0.000 0.823 326 A HN 0.543 nan 8.150 nan 0.000 0.482 327 E N 0.656 120.774 120.200 -0.136 0.000 2.502 327 E HA -0.022 4.327 4.350 -0.001 0.000 0.261 327 E C 0.053 176.664 176.600 0.017 0.000 0.974 327 E CA 0.235 56.609 56.400 -0.044 0.000 0.936 327 E CB 0.028 29.721 29.700 -0.012 0.000 0.926 327 E HN 0.481 nan 8.360 nan 0.000 0.459 328 N N 2.113 120.831 118.700 0.031 0.000 2.807 328 N HA 0.090 4.830 4.740 -0.001 0.000 0.259 328 N C -1.401 174.158 175.510 0.081 0.000 1.149 328 N CA -0.232 52.856 53.050 0.064 0.000 1.042 328 N CB 0.026 38.544 38.487 0.052 0.000 1.367 328 N HN 0.414 nan 8.380 nan 0.000 0.516 329 S N 1.744 117.512 115.700 0.112 0.000 2.536 329 S HA 0.390 4.859 4.470 -0.001 0.000 0.271 329 S C -1.140 173.542 174.600 0.137 0.000 1.134 329 S CA -1.057 57.218 58.200 0.125 0.000 0.897 329 S CB 1.529 64.830 63.200 0.169 0.000 1.094 329 S HN 0.388 nan 8.310 nan 0.000 0.473 330 N N 1.620 120.382 118.700 0.103 0.000 2.564 330 N HA 0.630 5.370 4.740 -0.001 0.000 0.248 330 N C -0.763 174.793 175.510 0.076 0.000 0.986 330 N CA -0.279 52.831 53.050 0.101 0.000 0.921 330 N CB 1.820 40.361 38.487 0.090 0.000 1.136 330 N HN 0.879 nan 8.380 nan 0.000 0.509 331 T N -2.623 111.969 114.554 0.063 0.000 2.883 331 T HA 0.310 4.660 4.350 -0.001 0.000 0.296 331 T C 0.694 175.456 174.700 0.104 0.000 1.117 331 T CA -0.632 61.469 62.100 0.001 0.000 1.006 331 T CB 1.025 69.773 68.868 -0.200 0.000 1.191 331 T HN 0.444 nan 8.240 nan 0.000 0.508 332 H N -0.361 118.669 119.070 -0.067 0.000 2.521 332 H HA 0.082 4.637 4.556 -0.001 0.000 0.286 332 H C 1.644 176.933 175.328 -0.066 0.000 1.034 332 H CA 0.563 56.586 56.048 -0.042 0.000 1.278 332 H CB 0.326 30.076 29.762 -0.020 0.000 1.386 332 H HN 0.338 nan 8.280 nan 0.000 0.567 333 R N -0.308 120.186 120.500 -0.009 0.000 2.437 333 R HA 0.184 4.523 4.340 -0.001 0.000 0.257 333 R C -0.324 176.016 176.300 0.068 0.000 0.927 333 R CA -0.039 56.037 56.100 -0.041 0.000 1.078 333 R CB 0.678 30.951 30.300 -0.044 0.000 1.161 333 R HN 0.380 nan 8.270 nan 0.000 0.529 334 H N -0.519 118.556 119.070 0.008 0.000 2.679 334 H HA 0.521 5.077 4.556 -0.001 0.000 0.367 334 H C -0.416 174.937 175.328 0.042 0.000 1.162 334 H CA -0.981 55.068 56.048 0.000 0.000 1.181 334 H CB 2.086 31.868 29.762 0.033 0.000 1.693 334 H HN -0.210 nan 8.280 nan 0.000 0.538 335 M N 0.305 120.024 119.600 0.197 0.000 2.618 335 M HA 0.164 4.643 4.480 -0.001 0.000 0.281 335 M C 0.525 176.985 176.300 0.267 0.000 1.267 335 M CA -0.706 54.716 55.300 0.203 0.000 0.845 335 M CB 2.529 35.236 32.600 0.178 0.000 1.732 335 M HN 0.714 nan 8.290 nan 0.000 0.461 336 T N -3.331 111.399 114.554 0.293 0.000 3.081 336 T HA 0.166 4.515 4.350 -0.001 0.000 0.255 336 T C 0.246 175.214 174.700 0.447 0.000 1.113 336 T CA 0.393 62.742 62.100 0.415 0.000 1.082 336 T CB 0.191 69.350 68.868 0.485 0.000 0.939 336 T HN 0.691 nan 8.240 nan 0.000 0.506 337 E N 0.158 120.532 120.200 0.289 0.000 2.291 337 E HA 0.528 4.877 4.350 -0.001 0.000 0.276 337 E C -1.603 175.059 176.600 0.104 0.000 0.896 337 E CA -1.130 55.308 56.400 0.064 0.000 0.774 337 E CB 1.577 31.314 29.700 0.062 0.000 1.227 337 E HN 0.363 nan 8.360 nan 0.000 0.413 338 F N -0.402 119.452 119.950 -0.160 0.000 2.685 338 F HA 0.594 5.120 4.527 -0.001 0.000 0.315 338 F C -1.049 174.661 175.800 -0.150 0.000 1.126 338 F CA -0.966 56.967 58.000 -0.111 0.000 0.950 338 F CB 1.351 40.309 39.000 -0.069 0.000 1.360 338 F HN 0.065 nan 8.300 nan 0.000 0.469 339 T N 1.363 115.962 114.554 0.075 0.000 2.743 339 T HA 0.614 4.964 4.350 -0.001 0.000 0.293 339 T C 0.149 174.868 174.700 0.031 0.000 0.945 339 T CA -0.254 61.812 62.100 -0.057 0.000 1.030 339 T CB 0.769 69.624 68.868 -0.021 0.000 0.912 339 T HN 1.015 nan 8.240 nan 0.000 0.483 340 G N 2.462 111.179 108.800 -0.137 0.000 2.400 340 G HA2 0.646 4.605 3.960 -0.001 0.000 0.333 340 G HA3 0.646 4.605 3.960 -0.001 0.000 0.333 340 G C -0.816 174.020 174.900 -0.106 0.000 1.143 340 G CA -0.836 44.243 45.100 -0.034 0.000 0.914 340 G HN 0.710 nan 8.290 nan 0.000 0.480 341 L N 2.545 123.681 121.223 -0.146 0.000 2.318 341 L HA 0.411 4.750 4.340 -0.001 0.000 0.277 341 L C -1.020 175.813 176.870 -0.062 0.000 1.008 341 L CA -0.841 53.812 54.840 -0.311 0.000 0.846 341 L CB 1.411 42.908 42.059 -0.937 0.000 1.220 341 L HN 0.365 nan 8.230 nan 0.000 0.423 342 D N 5.042 125.494 120.400 0.087 0.000 2.481 342 D HA 0.675 5.314 4.640 -0.001 0.000 0.244 342 D C -0.516 175.945 176.300 0.268 0.000 1.057 342 D CA -0.437 53.651 54.000 0.147 0.000 0.848 342 D CB 2.895 43.735 40.800 0.067 0.000 1.388 342 D HN 0.346 nan 8.370 nan 0.000 0.475 343 M N -0.334 119.421 119.600 0.258 0.000 2.501 343 M HA 0.721 5.200 4.480 -0.001 0.000 0.293 343 M C -1.137 175.345 176.300 0.304 0.000 1.192 343 M CA -0.715 54.778 55.300 0.321 0.000 0.886 343 M CB 2.760 35.498 32.600 0.230 0.000 1.710 343 M HN 0.003 nan 8.290 nan 0.000 0.457 344 E N 2.823 123.235 120.200 0.353 0.000 2.290 344 E HA 0.794 5.144 4.350 -0.001 0.000 0.274 344 E C -1.821 174.942 176.600 0.272 0.000 0.889 344 E CA -0.493 56.078 56.400 0.285 0.000 0.760 344 E CB 1.888 31.700 29.700 0.187 0.000 1.206 344 E HN 0.943 nan 8.360 nan 0.000 0.419 345 M N 2.497 122.268 119.600 0.286 0.000 2.378 345 M HA 0.844 5.323 4.480 -0.001 0.000 0.289 345 M C -1.341 175.107 176.300 0.247 0.000 1.136 345 M CA -0.951 54.452 55.300 0.173 0.000 0.917 345 M CB 1.976 34.692 32.600 0.193 0.000 1.669 345 M HN 0.504 nan 8.290 nan 0.000 0.461 346 A N 3.456 126.346 122.820 0.117 0.000 2.371 346 A HA 0.750 5.069 4.320 -0.001 0.000 0.257 346 A C -0.804 176.874 177.584 0.157 0.000 1.089 346 A CA -0.343 51.741 52.037 0.078 0.000 0.794 346 A CB -0.012 18.976 19.000 -0.020 0.000 1.029 346 A HN 0.913 nan 8.150 nan 0.000 0.488 347 F N -0.915 119.084 119.950 0.081 0.000 2.640 347 F HA 0.772 5.298 4.527 -0.001 0.000 0.324 347 F C 0.497 176.330 175.800 0.056 0.000 1.077 347 F CA -1.037 57.010 58.000 0.079 0.000 0.965 347 F CB 0.851 39.925 39.000 0.123 0.000 1.351 347 F HN 0.420 nan 8.300 nan 0.000 0.487 348 E N 0.490 120.921 120.200 0.385 0.000 2.045 348 E HA 0.021 4.371 4.350 -0.001 0.000 0.190 348 E C 0.952 177.727 176.600 0.292 0.000 0.968 348 E CA 1.619 58.154 56.400 0.226 0.000 0.813 348 E CB -0.093 29.705 29.700 0.163 0.000 0.780 348 E HN 0.904 nan 8.360 nan 0.000 0.455 349 E N -1.304 119.145 120.200 0.415 0.000 2.467 349 E HA 0.096 4.445 4.350 -0.001 0.000 0.213 349 E C 0.354 177.222 176.600 0.447 0.000 0.823 349 E CA -0.013 56.603 56.400 0.359 0.000 1.233 349 E CB 1.101 30.936 29.700 0.225 0.000 1.233 349 E HN 0.051 nan 8.360 nan 0.000 0.585 350 H N -0.342 118.844 119.070 0.193 0.000 2.856 350 H HA 0.041 4.596 4.556 -0.001 0.000 0.355 350 H C -0.318 174.580 175.328 -0.716 0.000 1.079 350 H CA -0.633 55.353 56.048 -0.104 0.000 1.240 350 H CB 1.195 30.885 29.762 -0.119 0.000 1.701 350 H HN 0.093 nan 8.280 nan 0.000 0.527 351 Y N 3.020 122.663 120.300 -1.094 0.000 2.556 351 Y HA -0.099 4.450 4.550 -0.001 0.000 0.290 351 Y C 1.401 177.179 175.900 -0.203 0.000 1.149 351 Y CA 1.300 58.775 58.100 -1.041 0.000 1.329 351 Y CB -0.738 37.478 38.460 -0.408 0.000 0.975 351 Y HN 0.627 nan 8.280 nan 0.000 0.561 352 H N 0.353 119.130 119.070 -0.488 0.000 2.521 352 H HA -0.088 4.468 4.556 -0.001 0.000 0.286 352 H C 1.481 176.692 175.328 -0.195 0.000 1.034 352 H CA 0.826 56.652 56.048 -0.371 0.000 1.278 352 H CB 0.244 29.834 29.762 -0.286 0.000 1.386 352 H HN 0.610 nan 8.280 nan 0.000 0.567 353 E N 0.224 120.394 120.200 -0.049 0.000 2.077 353 E HA -0.130 4.220 4.350 -0.001 0.000 0.193 353 E C 2.256 178.886 176.600 0.051 0.000 0.989 353 E CA 1.138 57.546 56.400 0.013 0.000 0.800 353 E CB 0.210 29.944 29.700 0.057 0.000 0.746 353 E HN 0.202 nan 8.360 nan 0.000 0.452 354 V N 0.970 120.904 119.914 0.034 0.000 2.379 354 V HA -0.192 3.928 4.120 -0.001 0.000 0.245 354 V C 2.205 178.348 176.094 0.082 0.000 1.044 354 V CA 1.031 63.414 62.300 0.139 0.000 1.036 354 V CB -0.335 31.628 31.823 0.233 0.000 0.664 354 V HN 0.219 nan 8.190 nan 0.000 0.453 355 L N 0.631 121.833 121.223 -0.036 0.000 2.079 355 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 355 L C 2.071 178.933 176.870 -0.013 0.000 1.081 355 L CA 2.038 56.796 54.840 -0.136 0.000 0.752 355 L CB -0.902 40.941 42.059 -0.361 0.000 0.896 355 L HN 0.333 nan 8.230 nan 0.000 0.433 356 D N -1.550 118.838 120.400 -0.020 0.000 2.144 356 D HA -0.133 4.506 4.640 -0.001 0.000 0.200 356 D C 2.028 178.390 176.300 0.102 0.000 0.978 356 D CA 1.652 55.668 54.000 0.027 0.000 0.833 356 D CB -0.146 40.665 40.800 0.019 0.000 0.961 356 D HN 0.355 nan 8.370 nan 0.000 0.470 357 T N 1.438 116.072 114.554 0.134 0.000 2.674 357 T HA -0.064 4.285 4.350 -0.001 0.000 0.265 357 T C 2.260 177.046 174.700 0.142 0.000 1.039 357 T CA 0.558 62.775 62.100 0.195 0.000 1.150 357 T CB -0.291 68.725 68.868 0.246 0.000 0.864 357 T HN 0.103 nan 8.240 nan 0.000 0.427 358 L N 0.929 122.244 121.223 0.154 0.000 2.046 358 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 358 L C 2.905 180.007 176.870 0.387 0.000 1.077 358 L CA 1.354 56.296 54.840 0.170 0.000 0.747 358 L CB -0.706 41.445 42.059 0.154 0.000 0.896 358 L HN 0.322 nan 8.230 nan 0.000 0.432 359 S N -0.061 115.912 115.700 0.455 0.000 2.353 359 S HA -0.259 4.210 4.470 -0.001 0.000 0.222 359 S C 1.852 176.616 174.600 0.274 0.000 1.035 359 S CA 1.776 60.270 58.200 0.490 0.000 1.025 359 S CB -0.211 63.123 63.200 0.224 0.000 0.902 359 S HN 0.431 nan 8.310 nan 0.000 0.440 360 E N 0.208 120.450 120.200 0.071 0.000 2.118 360 E HA -0.156 4.193 4.350 -0.001 0.000 0.195 360 E C 2.074 178.341 176.600 -0.555 0.000 0.992 360 E CA 1.271 57.598 56.400 -0.121 0.000 0.804 360 E CB -0.318 29.359 29.700 -0.039 0.000 0.741 360 E HN 0.498 nan 8.360 nan 0.000 0.458 361 L N 0.169 120.927 121.223 -0.774 0.000 2.012 361 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 361 L C 1.943 178.433 176.870 -0.633 0.000 1.073 361 L CA 1.768 55.952 54.840 -1.094 0.000 0.748 361 L CB -0.517 41.085 42.059 -0.761 0.000 0.891 361 L HN -0.001 nan 8.230 nan 0.000 0.431 362 F N -1.213 118.586 119.950 -0.253 0.000 2.186 362 F HA -0.116 4.411 4.527 -0.001 0.000 0.299 362 F C 2.391 178.023 175.800 -0.280 0.000 1.090 362 F CA 1.497 59.298 58.000 -0.331 0.000 1.307 362 F CB -0.760 38.114 39.000 -0.210 0.000 1.019 362 F HN -0.122 nan 8.300 nan 0.000 0.489 363 V N -0.489 119.464 119.914 0.065 0.000 2.407 363 V HA -0.317 3.802 4.120 -0.001 0.000 0.248 363 V C 2.155 178.264 176.094 0.023 0.000 1.055 363 V CA 1.780 64.142 62.300 0.104 0.000 1.049 363 V CB -0.795 31.108 31.823 0.133 0.000 0.662 363 V HN 0.324 nan 8.190 nan 0.000 0.455 364 F N 0.431 120.244 119.950 -0.229 0.000 2.146 364 F HA -0.143 4.383 4.527 -0.001 0.000 0.298 364 F C 2.070 177.728 175.800 -0.236 0.000 1.096 364 F CA 1.633 59.505 58.000 -0.214 0.000 1.275 364 F CB -0.165 38.661 39.000 -0.290 0.000 1.008 364 F HN 0.057 nan 8.300 nan 0.000 0.480 365 I N -0.926 119.425 120.570 -0.364 0.000 2.252 365 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 365 I C 2.033 177.797 176.117 -0.589 0.000 1.102 365 I CA 1.168 62.130 61.300 -0.563 0.000 1.385 365 I CB -0.546 36.999 38.000 -0.759 0.000 1.064 365 I HN 0.036 nan 8.210 nan 0.000 0.414 366 F N 0.459 120.211 119.950 -0.330 0.000 2.325 366 F HA -0.093 4.433 4.527 -0.001 0.000 0.299 366 F C 2.671 178.354 175.800 -0.195 0.000 1.090 366 F CA 0.858 58.650 58.000 -0.346 0.000 1.392 366 F CB -0.822 37.990 39.000 -0.313 0.000 1.053 366 F HN -0.062 nan 8.300 nan 0.000 0.521 367 S N -0.825 114.868 115.700 -0.013 0.000 2.425 367 S HA -0.107 4.362 4.470 -0.001 0.000 0.225 367 S C 1.832 176.359 174.600 -0.122 0.000 1.024 367 S CA 0.761 58.948 58.200 -0.021 0.000 0.951 367 S CB -0.060 63.135 63.200 -0.008 0.000 0.796 367 S HN 0.220 nan 8.310 nan 0.000 0.498 368 E N 1.493 121.508 120.200 -0.307 0.000 2.230 368 E HA 0.150 4.499 4.350 -0.001 0.000 0.192 368 E C 1.775 178.281 176.600 -0.157 0.000 0.987 368 E CA 0.340 56.533 56.400 -0.345 0.000 0.841 368 E CB -0.254 29.006 29.700 -0.734 0.000 0.783 368 E HN 0.379 nan 8.360 nan 0.000 0.481 369 L N 0.611 121.764 121.223 -0.117 0.000 1.989 369 L HA -0.136 4.203 4.340 -0.001 0.000 0.211 369 L C -0.690 176.273 176.870 0.155 0.000 1.071 369 L CA 1.497 56.369 54.840 0.052 0.000 0.749 369 L CB -1.242 40.725 42.059 -0.153 0.000 0.890 369 L HN 0.184 nan 8.230 nan 0.000 0.431 370 P HA -0.179 nan 4.420 nan 0.000 0.218 370 P C 1.119 178.460 177.300 0.067 0.000 1.148 370 P CA 1.417 64.597 63.100 0.133 0.000 0.822 370 P CB 0.011 31.788 31.700 0.128 0.000 0.784 371 K N -0.825 119.580 120.400 0.009 0.000 2.296 371 K HA 0.027 4.347 4.320 -0.001 0.000 0.200 371 K C 1.907 178.444 176.600 -0.104 0.000 1.048 371 K CA 0.861 57.125 56.287 -0.039 0.000 0.966 371 K CB -0.022 32.442 32.500 -0.061 0.000 0.754 371 K HN 0.148 nan 8.250 nan 0.000 0.466 372 R N -0.892 119.506 120.500 -0.170 0.000 2.344 372 R HA 0.156 4.495 4.340 -0.001 0.000 0.209 372 R C 0.236 176.087 176.300 -0.748 0.000 0.886 372 R CA 0.195 56.011 56.100 -0.473 0.000 1.040 372 R CB 0.562 30.466 30.300 -0.660 0.000 1.114 372 R HN 0.054 nan 8.270 nan 0.000 0.547 373 F N -0.215 119.741 119.950 0.010 0.000 2.835 373 F HA 0.404 4.931 4.527 -0.001 0.000 0.342 373 F C 1.426 177.263 175.800 0.060 0.000 1.202 373 F CA -0.525 57.496 58.000 0.035 0.000 1.240 373 F CB 0.546 39.556 39.000 0.016 0.000 1.005 373 F HN -0.079 nan 8.300 nan 0.000 0.507 374 A N 0.005 122.915 122.820 0.150 0.000 1.884 374 A HA -0.335 3.984 4.320 -0.001 0.000 0.219 374 A C 2.153 179.836 177.584 0.164 0.000 1.197 374 A CA 2.680 54.801 52.037 0.139 0.000 0.637 374 A CB -0.940 18.115 19.000 0.092 0.000 0.827 374 A HN 0.541 nan 8.150 nan 0.000 0.450 375 H N -0.257 118.857 119.070 0.074 0.000 2.321 375 H HA -0.102 4.453 4.556 -0.001 0.000 0.300 375 H C 1.962 177.346 175.328 0.092 0.000 1.087 375 H CA 2.207 58.296 56.048 0.069 0.000 1.319 375 H CB -0.211 29.582 29.762 0.052 0.000 1.379 375 H HN 0.530 nan 8.280 nan 0.000 0.501 376 E N 0.178 120.410 120.200 0.055 0.000 2.051 376 E HA -0.111 4.238 4.350 -0.001 0.000 0.192 376 E C 2.514 179.112 176.600 -0.004 0.000 0.991 376 E CA 1.470 57.870 56.400 0.001 0.000 0.799 376 E CB -0.276 29.513 29.700 0.148 0.000 0.748 376 E HN 0.545 nan 8.360 nan 0.000 0.449 377 I N 0.608 121.224 120.570 0.077 0.000 2.208 377 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 377 I C 2.375 178.506 176.117 0.022 0.000 1.097 377 I CA 1.249 62.591 61.300 0.069 0.000 1.363 377 I CB -0.163 37.921 38.000 0.140 0.000 1.051 377 I HN 0.102 nan 8.210 nan 0.000 0.413 378 E N 1.185 121.392 120.200 0.012 0.000 2.072 378 E HA -0.218 4.131 4.350 -0.001 0.000 0.191 378 E C 2.040 178.617 176.600 -0.038 0.000 0.985 378 E CA 1.205 57.605 56.400 -0.000 0.000 0.801 378 E CB -0.310 29.405 29.700 0.025 0.000 0.750 378 E HN 0.178 nan 8.360 nan 0.000 0.452 379 L N 0.176 121.328 121.223 -0.118 0.000 2.013 379 L HA -0.143 4.197 4.340 -0.001 0.000 0.212 379 L C 2.355 179.205 176.870 -0.035 0.000 1.073 379 L CA 1.522 56.286 54.840 -0.127 0.000 0.753 379 L CB -1.028 40.885 42.059 -0.245 0.000 0.890 379 L HN 0.158 nan 8.230 nan 0.000 0.432 380 V N -0.455 119.456 119.914 -0.004 0.000 2.427 380 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 380 V C 2.686 178.844 176.094 0.107 0.000 1.051 380 V CA 1.623 63.969 62.300 0.076 0.000 1.048 380 V CB -0.757 31.098 31.823 0.054 0.000 0.666 380 V HN 0.468 nan 8.190 nan 0.000 0.456 381 R N 0.386 120.915 120.500 0.048 0.000 2.159 381 R HA -0.180 4.159 4.340 -0.001 0.000 0.237 381 R C 2.261 178.574 176.300 0.021 0.000 1.131 381 R CA 1.346 57.472 56.100 0.043 0.000 0.982 381 R CB -0.101 30.208 30.300 0.016 0.000 0.868 381 R HN 0.509 nan 8.270 nan 0.000 0.453 382 K N -0.306 120.093 120.400 -0.000 0.000 2.097 382 K HA -0.136 4.183 4.320 -0.001 0.000 0.205 382 K C 2.161 178.716 176.600 -0.075 0.000 1.050 382 K CA 1.208 57.479 56.287 -0.028 0.000 0.938 382 K CB 0.047 32.531 32.500 -0.027 0.000 0.718 382 K HN 0.271 nan 8.250 nan 0.000 0.442 383 Q N -0.456 119.275 119.800 -0.115 0.000 2.123 383 Q HA -0.021 4.319 4.340 -0.001 0.000 0.196 383 Q C 0.064 175.746 176.000 -0.530 0.000 0.958 383 Q CA 1.054 56.641 55.803 -0.359 0.000 0.841 383 Q CB 0.378 28.822 28.738 -0.489 0.000 0.915 383 Q HN 0.354 nan 8.270 nan 0.000 0.455 384 Y N 1.646 121.936 120.300 -0.017 0.000 2.805 384 Y HA 0.307 4.856 4.550 -0.001 0.000 0.339 384 Y C -2.084 173.806 175.900 -0.017 0.000 1.012 384 Y CA -2.833 55.258 58.100 -0.014 0.000 1.262 384 Y CB 0.766 39.215 38.460 -0.018 0.000 1.100 384 Y HN 0.030 nan 8.280 nan 0.000 0.559 385 P HA 0.094 nan 4.420 nan 0.000 0.266 385 P C -0.447 176.884 177.300 0.051 0.000 1.195 385 P CA 0.316 63.442 63.100 0.043 0.000 0.768 385 P CB 2.441 34.152 31.700 0.018 0.000 0.838 386 V N 2.213 122.142 119.914 0.026 0.000 3.108 386 V HA 0.192 4.312 4.120 -0.001 0.000 0.287 386 V C -0.751 175.340 176.094 -0.004 0.000 1.436 386 V CA -0.864 61.444 62.300 0.014 0.000 1.001 386 V CB 2.218 34.046 31.823 0.008 0.000 1.141 386 V HN 0.735 nan 8.190 nan 0.000 0.443 387 E N 3.972 124.167 120.200 -0.008 0.000 2.390 387 E HA 0.276 4.625 4.350 -0.001 0.000 0.261 387 E C -0.045 176.548 176.600 -0.011 0.000 1.076 387 E CA -0.459 55.933 56.400 -0.013 0.000 0.905 387 E CB 1.100 30.786 29.700 -0.024 0.000 0.984 387 E HN 0.751 nan 8.360 nan 0.000 0.427 388 E N 2.038 122.239 120.200 0.001 0.000 2.413 388 E HA -0.066 4.283 4.350 -0.001 0.000 0.263 388 E C -1.118 175.517 176.600 0.058 0.000 1.015 388 E CA -0.374 56.045 56.400 0.033 0.000 0.916 388 E CB 0.399 30.125 29.700 0.044 0.000 0.947 388 E HN 0.482 nan 8.360 nan 0.000 0.440 389 F N 4.485 124.401 119.950 -0.056 0.000 2.487 389 F HA 0.112 4.639 4.527 -0.001 0.000 0.364 389 F C 0.188 175.994 175.800 0.010 0.000 1.126 389 F CA 0.046 58.028 58.000 -0.030 0.000 1.135 389 F CB 0.257 39.270 39.000 0.022 0.000 1.127 389 F HN 0.249 nan 8.300 nan 0.000 0.559 390 K N 7.279 127.619 120.400 -0.100 0.000 2.312 390 K HA 0.343 4.662 4.320 -0.001 0.000 0.287 390 K C -0.689 175.916 176.600 0.008 0.000 1.062 390 K CA -0.250 56.021 56.287 -0.027 0.000 0.934 390 K CB 0.909 33.365 32.500 -0.073 0.000 1.027 390 K HN 0.601 nan 8.250 nan 0.000 0.478 391 L N 5.521 126.816 121.223 0.120 0.000 2.329 391 L HA 0.387 4.726 4.340 -0.001 0.000 0.279 391 L C -1.973 174.965 176.870 0.113 0.000 1.014 391 L CA -2.415 52.522 54.840 0.162 0.000 0.814 391 L CB 1.893 44.086 42.059 0.224 0.000 1.257 391 L HN 0.466 nan 8.230 nan 0.000 0.424 392 P HA -0.001 nan 4.420 nan 0.000 0.261 392 P C -0.226 177.123 177.300 0.082 0.000 1.203 392 P CA -0.295 62.858 63.100 0.088 0.000 0.767 392 P CB 0.650 32.406 31.700 0.094 0.000 0.785 393 K N 2.246 122.684 120.400 0.064 0.000 2.281 393 K HA -0.169 4.150 4.320 -0.001 0.000 0.203 393 K C 1.420 178.053 176.600 0.055 0.000 1.046 393 K CA 1.069 57.390 56.287 0.057 0.000 0.938 393 K CB -0.609 31.916 32.500 0.042 0.000 0.737 393 K HN 0.539 nan 8.250 nan 0.000 0.458 394 D N 0.245 120.678 120.400 0.055 0.000 2.264 394 D HA -0.122 4.517 4.640 -0.001 0.000 0.208 394 D C 1.070 177.406 176.300 0.059 0.000 0.966 394 D CA 1.314 55.345 54.000 0.051 0.000 0.864 394 D CB 0.181 41.010 40.800 0.048 0.000 0.933 394 D HN 0.354 nan 8.370 nan 0.000 0.499 395 G N 1.061 109.905 108.800 0.074 0.000 2.184 395 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.264 395 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.264 395 G C 0.397 175.348 174.900 0.086 0.000 0.975 395 G CA 0.708 45.859 45.100 0.085 0.000 0.642 395 G HN 0.477 nan 8.290 nan 0.000 0.536 396 K N 0.015 120.460 120.400 0.074 0.000 2.156 396 K HA 0.739 5.058 4.320 -0.001 0.000 0.271 396 K C 0.390 177.029 176.600 0.065 0.000 0.995 396 K CA -1.019 55.304 56.287 0.060 0.000 0.890 396 K CB 0.822 33.346 32.500 0.039 0.000 1.073 396 K HN 0.113 nan 8.250 nan 0.000 0.454 397 M N 4.978 124.614 119.600 0.060 0.000 2.227 397 M HA 0.166 4.645 4.480 -0.001 0.000 0.349 397 M C -1.193 175.083 176.300 -0.041 0.000 1.443 397 M CA -0.083 55.250 55.300 0.055 0.000 1.110 397 M CB 0.548 33.183 32.600 0.059 0.000 1.773 397 M HN 0.343 nan 8.290 nan 0.000 0.463 398 V N 7.223 127.097 119.914 -0.067 0.000 2.446 398 V HA 0.271 4.391 4.120 -0.001 0.000 0.276 398 V C 0.391 176.353 176.094 -0.220 0.000 1.030 398 V CA 0.010 62.188 62.300 -0.203 0.000 1.033 398 V CB 0.057 31.709 31.823 -0.286 0.000 0.993 398 V HN 0.744 nan 8.190 nan 0.000 0.477 399 R N 5.312 125.670 120.500 -0.235 0.000 2.561 399 R HA 0.699 5.039 4.340 -0.001 0.000 0.297 399 R C -1.591 174.604 176.300 -0.176 0.000 0.969 399 R CA -0.675 55.309 56.100 -0.193 0.000 0.879 399 R CB 1.517 31.701 30.300 -0.195 0.000 1.178 399 R HN 0.655 nan 8.270 nan 0.000 0.445 400 L N 2.606 123.766 121.223 -0.105 0.000 2.381 400 L HA 0.461 4.800 4.340 -0.001 0.000 0.268 400 L C 0.457 177.301 176.870 -0.043 0.000 0.997 400 L CA -1.024 53.756 54.840 -0.100 0.000 0.818 400 L CB 2.354 44.332 42.059 -0.135 0.000 1.310 400 L HN 0.735 nan 8.230 nan 0.000 0.416 401 T N -2.614 111.910 114.554 -0.050 0.000 2.868 401 T HA 0.075 4.425 4.350 -0.001 0.000 0.292 401 T C 0.901 175.564 174.700 -0.061 0.000 1.028 401 T CA -0.238 61.843 62.100 -0.031 0.000 1.059 401 T CB 0.879 69.719 68.868 -0.046 0.000 0.991 401 T HN 0.569 nan 8.240 nan 0.000 0.531 402 Y N 1.614 121.774 120.300 -0.233 0.000 2.207 402 Y HA -0.138 4.412 4.550 -0.001 0.000 0.287 402 Y C 2.534 178.340 175.900 -0.157 0.000 1.156 402 Y CA 2.023 59.950 58.100 -0.288 0.000 1.182 402 Y CB -0.194 38.027 38.460 -0.398 0.000 0.979 402 Y HN 0.789 nan 8.280 nan 0.000 0.521 403 K N 0.334 120.674 120.400 -0.100 0.000 2.057 403 K HA -0.219 4.100 4.320 -0.001 0.000 0.207 403 K C 1.877 178.354 176.600 -0.204 0.000 1.049 403 K CA 2.021 58.203 56.287 -0.175 0.000 0.931 403 K CB -0.164 32.253 32.500 -0.138 0.000 0.714 403 K HN 0.526 nan 8.250 nan 0.000 0.440 404 E N -0.688 119.416 120.200 -0.159 0.000 2.072 404 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 404 E C 2.017 178.518 176.600 -0.164 0.000 0.985 404 E CA 0.950 57.270 56.400 -0.133 0.000 0.801 404 E CB -0.142 29.498 29.700 -0.099 0.000 0.750 404 E HN 0.531 nan 8.360 nan 0.000 0.452 405 G N 1.463 110.139 108.800 -0.206 0.000 2.440 405 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.218 405 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.218 405 G C 1.604 176.359 174.900 -0.241 0.000 1.154 405 G CA 0.519 45.490 45.100 -0.215 0.000 0.767 405 G HN 0.119 nan 8.290 nan 0.000 0.552 406 I N 0.370 120.723 120.570 -0.362 0.000 2.252 406 I HA -0.132 4.037 4.170 -0.001 0.000 0.245 406 I C 2.683 178.686 176.117 -0.190 0.000 1.102 406 I CA 1.439 62.546 61.300 -0.320 0.000 1.385 406 I CB -0.217 37.510 38.000 -0.456 0.000 1.064 406 I HN 0.338 nan 8.210 nan 0.000 0.414 407 E N 1.081 121.179 120.200 -0.170 0.000 2.110 407 E HA -0.250 4.099 4.350 -0.001 0.000 0.193 407 E C 2.359 178.906 176.600 -0.088 0.000 0.988 407 E CA 1.275 57.607 56.400 -0.113 0.000 0.804 407 E CB -0.002 29.639 29.700 -0.098 0.000 0.745 407 E HN 0.395 nan 8.360 nan 0.000 0.458 408 M N 0.144 119.687 119.600 -0.095 0.000 2.159 408 M HA -0.159 4.320 4.480 -0.001 0.000 0.263 408 M C 2.265 178.548 176.300 -0.028 0.000 1.063 408 M CA 1.192 56.449 55.300 -0.071 0.000 1.110 408 M CB -0.085 32.457 32.600 -0.096 0.000 1.374 408 M HN 0.205 nan 8.290 nan 0.000 0.411 409 L N -0.740 120.466 121.223 -0.028 0.000 2.093 409 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 409 L C 2.590 179.459 176.870 -0.001 0.000 1.085 409 L CA 1.205 56.066 54.840 0.035 0.000 0.755 409 L CB -0.452 41.604 42.059 -0.006 0.000 0.904 409 L HN 0.236 nan 8.230 nan 0.000 0.435 410 R N -0.122 120.352 120.500 -0.043 0.000 2.062 410 R HA -0.109 4.231 4.340 -0.001 0.000 0.231 410 R C 2.435 178.715 176.300 -0.032 0.000 1.136 410 R CA 1.319 57.390 56.100 -0.049 0.000 0.948 410 R CB -0.586 29.677 30.300 -0.062 0.000 0.845 410 R HN 0.314 nan 8.270 nan 0.000 0.430 411 A N 1.223 124.027 122.820 -0.028 0.000 2.032 411 A HA -0.137 4.182 4.320 -0.001 0.000 0.221 411 A C 2.140 179.725 177.584 0.001 0.000 1.165 411 A CA 1.780 53.804 52.037 -0.022 0.000 0.645 411 A CB -0.500 18.481 19.000 -0.031 0.000 0.807 411 A HN 0.420 nan 8.150 nan 0.000 0.453 412 A N -2.113 120.730 122.820 0.038 0.000 2.238 412 A HA 0.420 4.739 4.320 -0.001 0.000 0.208 412 A C 1.793 179.396 177.584 0.033 0.000 1.177 412 A CA 1.144 53.243 52.037 0.102 0.000 0.804 412 A CB -0.885 18.314 19.000 0.332 0.000 0.823 412 A HN 1.864 nan 8.150 nan 0.000 0.482 413 G N -0.954 107.834 108.800 -0.020 0.000 2.195 413 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.246 413 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.246 413 G C 0.255 175.093 174.900 -0.103 0.000 0.984 413 G CA 0.252 45.317 45.100 -0.058 0.000 0.633 413 G HN 0.370 nan 8.290 nan 0.000 0.525 414 K N 1.164 121.483 120.400 -0.136 0.000 2.295 414 K HA 0.327 4.646 4.320 -0.001 0.000 0.270 414 K C 0.294 176.833 176.600 -0.102 0.000 1.011 414 K CA -0.301 55.886 56.287 -0.168 0.000 0.953 414 K CB 1.114 33.482 32.500 -0.221 0.000 0.956 414 K HN 0.528 nan 8.250 nan 0.000 0.477 415 E N 3.657 123.803 120.200 -0.090 0.000 2.081 415 E HA 0.238 4.587 4.350 -0.001 0.000 0.281 415 E C -0.877 175.693 176.600 -0.050 0.000 0.986 415 E CA -0.267 56.096 56.400 -0.061 0.000 0.796 415 E CB 0.378 30.049 29.700 -0.049 0.000 1.085 415 E HN 0.399 nan 8.360 nan 0.000 0.398 416 I N 3.726 124.267 120.570 -0.047 0.000 2.499 416 I HA 0.330 4.499 4.170 -0.001 0.000 0.288 416 I C 0.552 176.651 176.117 -0.031 0.000 1.048 416 I CA -0.903 60.376 61.300 -0.035 0.000 1.062 416 I CB 2.060 40.029 38.000 -0.053 0.000 1.238 416 I HN 0.562 nan 8.210 nan 0.000 0.426 417 G N 4.151 112.950 108.800 -0.001 0.000 2.599 417 G HA2 0.239 4.198 3.960 -0.001 0.000 0.264 417 G HA3 0.239 4.198 3.960 -0.001 0.000 0.264 417 G C -0.476 174.413 174.900 -0.018 0.000 1.200 417 G CA -0.477 44.625 45.100 0.002 0.000 0.896 417 G HN 0.601 nan 8.290 nan 0.000 0.536 418 D N -0.026 120.328 120.400 -0.077 0.000 2.350 418 D HA 0.179 4.818 4.640 -0.001 0.000 0.249 418 D C 0.109 176.301 176.300 -0.180 0.000 1.119 418 D CA 0.188 54.003 54.000 -0.308 0.000 0.886 418 D CB 0.875 41.348 40.800 -0.545 0.000 1.195 418 D HN 0.285 nan 8.370 nan 0.000 0.437 419 F N -1.229 118.875 119.950 0.256 0.000 2.794 419 F HA -0.235 4.291 4.527 -0.001 0.000 0.335 419 F C 0.898 176.797 175.800 0.165 0.000 0.653 419 F CA 0.458 58.551 58.000 0.154 0.000 1.266 419 F CB -1.992 37.014 39.000 0.011 0.000 1.666 419 F HN 0.420 nan 8.300 nan 0.000 0.314 420 E N 1.905 122.299 120.200 0.323 0.000 2.338 420 E HA 0.118 4.467 4.350 -0.001 0.000 0.272 420 E C 0.093 176.874 176.600 0.302 0.000 1.029 420 E CA -0.417 56.130 56.400 0.245 0.000 0.872 420 E CB 0.669 30.467 29.700 0.163 0.000 1.015 420 E HN 0.130 nan 8.360 nan 0.000 0.417 421 D N 4.287 124.821 120.400 0.224 0.000 2.348 421 D HA 0.101 4.740 4.640 -0.001 0.000 0.253 421 D C -0.234 176.205 176.300 0.231 0.000 1.161 421 D CA -0.221 53.922 54.000 0.239 0.000 0.876 421 D CB 0.567 41.458 40.800 0.153 0.000 1.160 421 D HN 0.418 nan 8.370 nan 0.000 0.459 422 L N 3.160 124.562 121.223 0.299 0.000 2.462 422 L HA 0.035 4.374 4.340 -0.001 0.000 0.272 422 L C 1.265 178.241 176.870 0.176 0.000 1.166 422 L CA -0.319 54.659 54.840 0.231 0.000 0.880 422 L CB 0.391 42.615 42.059 0.275 0.000 1.142 422 L HN 0.401 nan 8.230 nan 0.000 0.473 423 S N 1.061 116.835 115.700 0.123 0.000 2.593 423 S HA 0.081 4.550 4.470 -0.001 0.000 0.269 423 S C 1.163 175.830 174.600 0.111 0.000 1.334 423 S CA -0.530 57.730 58.200 0.100 0.000 1.015 423 S CB 1.259 64.497 63.200 0.064 0.000 0.912 423 S HN 0.643 nan 8.310 nan 0.000 0.541 424 T N 0.860 115.477 114.554 0.105 0.000 2.759 424 T HA -0.168 4.182 4.350 -0.001 0.000 0.269 424 T C 1.658 176.411 174.700 0.089 0.000 1.042 424 T CA 1.887 64.054 62.100 0.111 0.000 1.140 424 T CB -0.552 68.373 68.868 0.095 0.000 0.864 424 T HN 0.844 nan 8.240 nan 0.000 0.455 425 E N 0.873 121.113 120.200 0.067 0.000 2.038 425 E HA -0.196 4.153 4.350 -0.001 0.000 0.195 425 E C 2.061 178.707 176.600 0.077 0.000 1.000 425 E CA 1.191 57.625 56.400 0.057 0.000 0.803 425 E CB -0.046 29.668 29.700 0.024 0.000 0.750 425 E HN 0.352 nan 8.360 nan 0.000 0.448 426 N N 0.594 119.332 118.700 0.064 0.000 2.244 426 N HA -0.129 4.610 4.740 -0.001 0.000 0.183 426 N C 1.570 177.132 175.510 0.087 0.000 1.016 426 N CA 0.987 54.085 53.050 0.079 0.000 0.866 426 N CB -0.110 38.402 38.487 0.042 0.000 0.980 426 N HN 0.345 nan 8.380 nan 0.000 0.430 427 E N 0.816 121.054 120.200 0.063 0.000 2.051 427 E HA -0.185 4.164 4.350 -0.001 0.000 0.192 427 E C 1.800 178.367 176.600 -0.055 0.000 0.991 427 E CA 1.023 57.405 56.400 -0.031 0.000 0.799 427 E CB 0.001 29.773 29.700 0.119 0.000 0.748 427 E HN 0.102 nan 8.360 nan 0.000 0.449 428 K N 0.838 121.257 120.400 0.031 0.000 2.063 428 K HA -0.181 4.138 4.320 -0.001 0.000 0.208 428 K C 1.761 178.374 176.600 0.021 0.000 1.048 428 K CA 1.169 57.468 56.287 0.021 0.000 0.928 428 K CB -0.484 32.044 32.500 0.048 0.000 0.713 428 K HN 0.055 nan 8.250 nan 0.000 0.442 429 F N 0.341 120.249 119.950 -0.071 0.000 2.134 429 F HA -0.118 4.408 4.527 -0.001 0.000 0.299 429 F C 1.818 177.550 175.800 -0.114 0.000 1.097 429 F CA 1.243 59.195 58.000 -0.080 0.000 1.264 429 F CB -0.459 38.501 39.000 -0.067 0.000 1.001 429 F HN 0.113 nan 8.300 nan 0.000 0.479 430 L N 0.546 121.747 121.223 -0.037 0.000 2.083 430 L HA -0.001 4.338 4.340 -0.001 0.000 0.209 430 L C 2.433 179.123 176.870 -0.299 0.000 1.083 430 L CA 2.181 56.913 54.840 -0.180 0.000 0.752 430 L CB -1.579 40.391 42.059 -0.149 0.000 0.899 430 L HN 0.191 nan 8.230 nan 0.000 0.433 431 G N -0.623 108.051 108.800 -0.210 0.000 2.446 431 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.217 431 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.217 431 G C 1.709 176.467 174.900 -0.237 0.000 1.168 431 G CA 0.968 45.978 45.100 -0.151 0.000 0.771 431 G HN 0.488 nan 8.290 nan 0.000 0.551 432 K N 0.119 120.352 120.400 -0.279 0.000 2.057 432 K HA 0.032 4.351 4.320 -0.001 0.000 0.207 432 K C 2.525 178.907 176.600 -0.365 0.000 1.049 432 K CA 0.926 57.023 56.287 -0.316 0.000 0.931 432 K CB -0.303 31.969 32.500 -0.380 0.000 0.714 432 K HN 0.348 nan 8.250 nan 0.000 0.440 433 L N 0.710 121.653 121.223 -0.466 0.000 2.131 433 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 433 L C 2.381 179.083 176.870 -0.280 0.000 1.092 433 L CA 0.777 55.386 54.840 -0.385 0.000 0.759 433 L CB -0.324 41.511 42.059 -0.373 0.000 0.903 433 L HN 0.072 nan 8.230 nan 0.000 0.435 434 V N -0.340 119.383 119.914 -0.318 0.000 2.379 434 V HA -0.216 3.903 4.120 -0.001 0.000 0.245 434 V C 2.599 178.599 176.094 -0.156 0.000 1.044 434 V CA 1.463 63.603 62.300 -0.267 0.000 1.036 434 V CB -0.565 30.843 31.823 -0.692 0.000 0.664 434 V HN 0.426 nan 8.190 nan 0.000 0.453 435 R N -0.034 120.350 120.500 -0.194 0.000 2.159 435 R HA -0.209 4.130 4.340 -0.001 0.000 0.237 435 R C 1.688 177.909 176.300 -0.132 0.000 1.131 435 R CA 2.072 58.082 56.100 -0.149 0.000 0.982 435 R CB -0.113 30.089 30.300 -0.163 0.000 0.868 435 R HN 0.587 nan 8.270 nan 0.000 0.453 436 D N -0.672 119.632 120.400 -0.160 0.000 2.214 436 D HA -0.075 4.564 4.640 -0.001 0.000 0.217 436 D C 1.577 177.767 176.300 -0.183 0.000 0.973 436 D CA 0.957 54.861 54.000 -0.159 0.000 0.880 436 D CB -0.007 40.688 40.800 -0.176 0.000 1.031 436 D HN 0.070 nan 8.370 nan 0.000 0.468 437 K N -0.765 119.492 120.400 -0.238 0.000 2.283 437 K HA -0.080 4.239 4.320 -0.001 0.000 0.202 437 K C 0.460 176.694 176.600 -0.609 0.000 1.048 437 K CA 1.052 57.087 56.287 -0.420 0.000 0.948 437 K CB 0.122 32.317 32.500 -0.508 0.000 0.742 437 K HN 0.230 nan 8.250 nan 0.000 0.458 438 Y N -0.227 119.980 120.300 -0.155 0.000 2.527 438 Y HA 0.152 4.701 4.550 -0.001 0.000 0.247 438 Y C -0.333 175.506 175.900 -0.101 0.000 1.138 438 Y CA -0.599 57.425 58.100 -0.127 0.000 1.228 438 Y CB 0.826 39.196 38.460 -0.149 0.000 1.252 438 Y HN 0.071 nan 8.280 nan 0.000 0.531 439 D N 1.921 122.317 120.400 -0.006 0.000 2.697 439 D HA -0.206 4.433 4.640 -0.001 0.000 0.235 439 D C -0.442 175.852 176.300 -0.010 0.000 1.167 439 D CA 1.641 55.626 54.000 -0.025 0.000 0.656 439 D CB -0.505 40.281 40.800 -0.022 0.000 1.025 439 D HN 0.351 nan 8.370 nan 0.000 0.419 440 T N -0.299 114.237 114.554 -0.030 0.000 2.932 440 T HA 0.231 4.581 4.350 -0.001 0.000 0.318 440 T C -0.078 174.546 174.700 -0.128 0.000 1.265 440 T CA -0.592 61.481 62.100 -0.044 0.000 1.036 440 T CB 1.600 70.485 68.868 0.028 0.000 1.209 440 T HN -0.067 nan 8.240 nan 0.000 0.484 441 D N 1.756 121.989 120.400 -0.278 0.000 2.363 441 D HA 0.199 4.839 4.640 -0.001 0.000 0.214 441 D C -0.624 175.488 176.300 -0.313 0.000 1.093 441 D CA 0.247 53.964 54.000 -0.473 0.000 0.837 441 D CB 0.391 40.557 40.800 -1.056 0.000 0.948 441 D HN 0.349 nan 8.370 nan 0.000 0.507 442 F N 2.062 121.882 119.950 -0.217 0.000 2.562 442 F HA 0.325 4.851 4.527 -0.001 0.000 0.319 442 F C -1.415 174.445 175.800 0.100 0.000 1.154 442 F CA -0.945 57.043 58.000 -0.021 0.000 0.931 442 F CB 0.957 40.004 39.000 0.078 0.000 1.198 442 F HN -0.169 nan 8.300 nan 0.000 0.444 443 Y N 4.580 124.432 120.300 -0.746 0.000 2.655 443 Y HA 0.804 5.353 4.550 -0.001 0.000 0.336 443 Y C -1.930 173.553 175.900 -0.695 0.000 1.154 443 Y CA -2.116 55.612 58.100 -0.621 0.000 1.055 443 Y CB 1.042 39.276 38.460 -0.377 0.000 1.295 443 Y HN 0.397 nan 8.280 nan 0.000 0.465 444 I N 2.596 122.815 120.570 -0.585 0.000 2.441 444 I HA 0.388 4.557 4.170 -0.001 0.000 0.295 444 I C -1.364 174.663 176.117 -0.149 0.000 0.994 444 I CA -0.972 59.957 61.300 -0.618 0.000 1.144 444 I CB 1.862 39.422 38.000 -0.733 0.000 1.314 444 I HN 0.494 nan 8.210 nan 0.000 0.445 445 L N 5.972 127.218 121.223 0.037 0.000 2.298 445 L HA 0.486 4.825 4.340 -0.001 0.000 0.284 445 L C -0.721 176.301 176.870 0.254 0.000 1.013 445 L CA 0.098 55.048 54.840 0.184 0.000 0.824 445 L CB 1.051 43.323 42.059 0.355 0.000 1.221 445 L HN 0.481 nan 8.230 nan 0.000 0.418 446 D N 3.647 124.134 120.400 0.145 0.000 2.374 446 D HA 0.450 5.089 4.640 -0.001 0.000 0.239 446 D C -0.590 175.826 176.300 0.194 0.000 0.991 446 D CA -0.164 54.010 54.000 0.291 0.000 0.960 446 D CB 1.238 42.188 40.800 0.249 0.000 1.284 446 D HN 0.264 nan 8.370 nan 0.000 0.512 447 K N 1.467 122.071 120.400 0.339 0.000 3.239 447 K HA -0.162 4.157 4.320 -0.001 0.000 0.270 447 K C -0.698 176.041 176.600 0.232 0.000 1.083 447 K CA 0.289 56.738 56.287 0.270 0.000 0.782 447 K CB -2.208 30.381 32.500 0.148 0.000 1.290 447 K HN 0.347 nan 8.250 nan 0.000 0.474 448 F N 0.960 121.001 119.950 0.151 0.000 2.444 448 F HA 0.182 4.709 4.527 -0.001 0.000 0.331 448 F C -1.193 174.587 175.800 -0.032 0.000 1.167 448 F CA -1.778 56.177 58.000 -0.076 0.000 1.262 448 F CB -0.037 38.906 39.000 -0.095 0.000 1.196 448 F HN -0.044 nan 8.300 nan 0.000 0.583 449 P HA -0.037 nan 4.420 nan 0.000 0.268 449 P C 0.547 177.818 177.300 -0.049 0.000 1.204 449 P CA 0.004 63.056 63.100 -0.080 0.000 0.768 449 P CB 0.600 32.300 31.700 -0.001 0.000 0.842 450 L N 5.096 126.259 121.223 -0.101 0.000 2.079 450 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 450 L C 1.836 178.660 176.870 -0.077 0.000 1.081 450 L CA 1.841 56.637 54.840 -0.073 0.000 0.752 450 L CB -1.173 40.835 42.059 -0.084 0.000 0.896 450 L HN 0.457 nan 8.230 nan 0.000 0.433 451 E N -1.167 118.957 120.200 -0.128 0.000 2.472 451 E HA -0.183 4.167 4.350 -0.001 0.000 0.200 451 E C 1.315 177.888 176.600 -0.045 0.000 1.046 451 E CA 0.757 57.093 56.400 -0.106 0.000 0.871 451 E CB -0.204 29.393 29.700 -0.170 0.000 0.806 451 E HN 0.483 nan 8.360 nan 0.000 0.533 452 I N 0.775 121.327 120.570 -0.031 0.000 4.057 452 I HA 0.173 4.342 4.170 -0.001 0.000 0.334 452 I C 0.581 176.662 176.117 -0.060 0.000 1.308 452 I CA 0.033 61.324 61.300 -0.015 0.000 1.125 452 I CB -0.241 37.771 38.000 0.019 0.000 1.034 452 I HN 0.005 nan 8.210 nan 0.000 0.401 453 R N 1.269 121.720 120.500 -0.083 0.000 2.758 453 R HA 0.537 4.876 4.340 -0.001 0.000 0.265 453 R C -2.344 173.820 176.300 -0.226 0.000 1.016 453 R CA -2.134 53.861 56.100 -0.176 0.000 1.040 453 R CB -0.311 29.872 30.300 -0.195 0.000 1.152 453 R HN -0.149 nan 8.270 nan 0.000 0.503 454 P HA 0.020 nan 4.420 nan 0.000 0.270 454 P C 0.736 177.497 177.300 -0.897 0.000 1.223 454 P CA -0.221 62.432 63.100 -0.744 0.000 0.785 454 P CB 0.184 31.146 31.700 -1.230 0.000 0.923 455 F N 1.184 120.561 119.950 -0.956 0.000 2.147 455 F HA -0.267 4.260 4.527 -0.001 0.000 0.301 455 F C 1.657 177.260 175.800 -0.328 0.000 1.084 455 F CA 1.088 58.641 58.000 -0.744 0.000 1.268 455 F CB -1.931 36.666 39.000 -0.673 0.000 1.009 455 F HN 0.338 nan 8.300 nan 0.000 0.486 456 Y N 0.677 120.406 120.300 -0.952 0.000 2.583 456 Y HA 0.297 4.846 4.550 -0.001 0.000 0.293 456 Y C 0.537 176.274 175.900 -0.272 0.000 1.157 456 Y CA -0.734 57.047 58.100 -0.531 0.000 1.315 456 Y CB -2.217 35.886 38.460 -0.595 0.000 1.021 456 Y HN -0.074 nan 8.280 nan 0.000 0.536 457 T N 3.482 117.876 114.554 -0.267 0.000 2.853 457 T HA 0.146 4.495 4.350 -0.001 0.000 0.298 457 T C 0.026 174.678 174.700 -0.079 0.000 0.978 457 T CA -0.345 61.677 62.100 -0.131 0.000 1.152 457 T CB 0.386 69.124 68.868 -0.218 0.000 0.914 457 T HN 0.281 nan 8.240 nan 0.000 0.539 458 M N 6.287 125.849 119.600 -0.063 0.000 2.219 458 M HA 0.281 4.760 4.480 -0.001 0.000 0.353 458 M C -2.462 173.811 176.300 -0.046 0.000 1.304 458 M CA -2.059 53.211 55.300 -0.050 0.000 1.115 458 M CB 0.332 32.908 32.600 -0.040 0.000 1.664 458 M HN 0.221 nan 8.290 nan 0.000 0.459 459 P HA 0.065 nan 4.420 nan 0.000 0.272 459 P C -1.217 176.101 177.300 0.030 0.000 1.223 459 P CA -0.245 62.859 63.100 0.006 0.000 0.784 459 P CB 0.450 32.154 31.700 0.005 0.000 0.923 460 D N 2.961 123.406 120.400 0.074 0.000 2.351 460 D HA 0.035 4.675 4.640 -0.001 0.000 0.251 460 D C -1.222 175.138 176.300 0.100 0.000 1.137 460 D CA -1.880 52.186 54.000 0.111 0.000 0.879 460 D CB 0.790 41.704 40.800 0.190 0.000 1.181 460 D HN 0.203 nan 8.370 nan 0.000 0.448 461 P HA -0.096 nan 4.420 nan 0.000 0.219 461 P C 0.850 178.203 177.300 0.087 0.000 1.150 461 P CA 0.768 63.917 63.100 0.082 0.000 0.814 461 P CB 0.304 32.053 31.700 0.082 0.000 0.787 462 A N -0.585 122.296 122.820 0.102 0.000 2.021 462 A HA -0.012 4.307 4.320 -0.001 0.000 0.216 462 A C 1.189 178.844 177.584 0.118 0.000 1.163 462 A CA 0.692 52.788 52.037 0.098 0.000 0.676 462 A CB -0.838 18.218 19.000 0.092 0.000 0.818 462 A HN 0.333 nan 8.150 nan 0.000 0.453 463 N N -0.713 118.082 118.700 0.159 0.000 2.653 463 N HA 0.202 4.941 4.740 -0.001 0.000 0.261 463 N C -2.501 173.133 175.510 0.207 0.000 1.216 463 N CA -1.279 51.900 53.050 0.214 0.000 0.784 463 N CB 1.469 40.163 38.487 0.345 0.000 1.327 463 N HN -0.118 nan 8.380 nan 0.000 0.539 464 P HA -0.193 nan 4.420 nan 0.000 0.224 464 P C 0.551 177.840 177.300 -0.018 0.000 1.142 464 P CA 0.913 64.041 63.100 0.046 0.000 0.778 464 P CB 0.323 32.034 31.700 0.018 0.000 0.764 465 K N -1.190 119.183 120.400 -0.045 0.000 2.296 465 K HA 0.011 4.331 4.320 -0.001 0.000 0.200 465 K C 0.941 177.306 176.600 -0.392 0.000 1.048 465 K CA 0.580 56.692 56.287 -0.292 0.000 0.966 465 K CB -0.285 31.995 32.500 -0.367 0.000 0.754 465 K HN 0.320 nan 8.250 nan 0.000 0.466 466 Y N 0.120 120.468 120.300 0.079 0.000 2.545 466 Y HA 0.213 4.762 4.550 -0.001 0.000 0.324 466 Y C 0.930 176.864 175.900 0.057 0.000 1.220 466 Y CA -0.806 57.351 58.100 0.095 0.000 1.290 466 Y CB 1.321 39.862 38.460 0.137 0.000 1.355 466 Y HN -0.149 nan 8.280 nan 0.000 0.516 467 S N -1.226 114.621 115.700 0.244 0.000 2.618 467 S HA 0.435 4.905 4.470 -0.001 0.000 0.277 467 S C -1.233 173.428 174.600 0.103 0.000 1.138 467 S CA -1.290 56.977 58.200 0.113 0.000 0.844 467 S CB 1.169 64.394 63.200 0.041 0.000 1.127 467 S HN 0.640 nan 8.310 nan 0.000 0.474 468 N N 1.600 120.259 118.700 -0.068 0.000 3.245 468 N HA 0.292 5.031 4.740 -0.001 0.000 0.296 468 N C -0.387 174.954 175.510 -0.281 0.000 1.254 468 N CA -0.278 52.559 53.050 -0.355 0.000 1.190 468 N CB 0.308 38.284 38.487 -0.852 0.000 1.460 468 N HN 0.694 nan 8.380 nan 0.000 0.538 469 S N 0.380 116.106 115.700 0.043 0.000 2.634 469 S HA 0.725 5.194 4.470 -0.001 0.000 0.296 469 S C -0.968 173.798 174.600 0.276 0.000 1.104 469 S CA -0.789 57.365 58.200 -0.077 0.000 0.920 469 S CB 1.368 64.517 63.200 -0.084 0.000 1.111 469 S HN 0.353 nan 8.310 nan 0.000 0.493 470 Y N -1.859 118.651 120.300 0.349 0.000 2.624 470 Y HA 0.813 5.363 4.550 -0.001 0.000 0.334 470 Y C -1.929 174.172 175.900 0.335 0.000 1.155 470 Y CA -1.165 57.225 58.100 0.483 0.000 1.046 470 Y CB 0.662 39.394 38.460 0.454 0.000 1.316 470 Y HN 0.547 nan 8.280 nan 0.000 0.457 471 D N 0.972 121.728 120.400 0.592 0.000 2.780 471 D HA 0.531 5.170 4.640 -0.001 0.000 0.242 471 D C -1.606 174.761 176.300 0.112 0.000 1.135 471 D CA -0.308 53.813 54.000 0.202 0.000 0.859 471 D CB 1.740 42.529 40.800 -0.018 0.000 1.530 471 D HN 0.331 nan 8.370 nan 0.000 0.493 472 F N 1.426 121.120 119.950 -0.427 0.000 2.422 472 F HA 0.576 5.103 4.527 -0.001 0.000 0.333 472 F C -0.172 175.123 175.800 -0.841 0.000 1.095 472 F CA -0.737 56.920 58.000 -0.570 0.000 1.038 472 F CB 0.725 39.466 39.000 -0.431 0.000 1.156 472 F HN 0.151 nan 8.300 nan 0.000 0.483 473 F N 3.327 122.937 119.950 -0.566 0.000 2.540 473 F HA 0.610 5.136 4.527 -0.001 0.000 0.317 473 F C -0.154 175.518 175.800 -0.213 0.000 1.104 473 F CA -0.998 56.771 58.000 -0.385 0.000 0.913 473 F CB 1.992 40.653 39.000 -0.566 0.000 1.170 473 F HN 0.322 nan 8.300 nan 0.000 0.450 474 M N 1.943 121.663 119.600 0.199 0.000 2.259 474 M HA 0.631 5.110 4.480 -0.001 0.000 0.304 474 M C -0.312 176.051 176.300 0.104 0.000 1.019 474 M CA -0.671 54.818 55.300 0.314 0.000 0.922 474 M CB 2.195 35.151 32.600 0.593 0.000 1.600 474 M HN 0.746 nan 8.290 nan 0.000 0.433 475 R N 2.030 122.509 120.500 -0.036 0.000 3.416 475 R HA -0.182 4.158 4.340 -0.001 0.000 0.263 475 R C 0.793 177.049 176.300 -0.074 0.000 1.053 475 R CA 0.828 56.876 56.100 -0.086 0.000 0.705 475 R CB -2.508 27.773 30.300 -0.030 0.000 1.124 475 R HN 1.461 nan 8.270 nan 0.000 0.444 476 G N -0.580 108.221 108.800 0.002 0.000 2.166 476 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.260 476 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.260 476 G C -0.102 174.842 174.900 0.073 0.000 0.986 476 G CA 0.831 45.942 45.100 0.019 0.000 0.683 476 G HN 0.432 nan 8.290 nan 0.000 0.527 477 E N 0.280 120.478 120.200 -0.003 0.000 2.183 477 E HA 0.350 4.700 4.350 -0.001 0.000 0.271 477 E C -0.053 176.545 176.600 -0.004 0.000 0.919 477 E CA -0.744 55.550 56.400 -0.177 0.000 0.781 477 E CB 1.585 30.595 29.700 -1.150 0.000 1.140 477 E HN 0.505 nan 8.360 nan 0.000 0.402 478 E N 3.247 123.447 120.200 0.000 0.000 2.265 478 E HA 0.059 4.408 4.350 -0.001 0.000 0.272 478 E C 0.714 177.289 176.600 -0.042 0.000 1.067 478 E CA 0.069 56.294 56.400 -0.293 0.000 0.900 478 E CB 0.217 29.774 29.700 -0.238 0.000 1.017 478 E HN 0.561 nan 8.360 nan 0.000 0.431 479 I N 2.380 122.918 120.570 -0.054 0.000 4.288 479 I HA 0.349 4.519 4.170 -0.001 0.000 0.331 479 I C -0.274 175.874 176.117 0.050 0.000 1.322 479 I CA -0.346 61.022 61.300 0.114 0.000 1.149 479 I CB 0.563 38.717 38.000 0.256 0.000 1.112 479 I HN 0.326 nan 8.210 nan 0.000 0.403 480 L N 0.660 121.849 121.223 -0.058 0.000 2.526 480 L HA 0.626 4.965 4.340 -0.001 0.000 0.263 480 L C -1.334 175.503 176.870 -0.055 0.000 0.943 480 L CA -0.224 54.583 54.840 -0.057 0.000 0.859 480 L CB 2.283 44.225 42.059 -0.195 0.000 1.313 480 L HN 0.029 nan 8.230 nan 0.000 0.406 481 S N 2.074 117.749 115.700 -0.042 0.000 2.526 481 S HA 1.005 5.475 4.470 -0.001 0.000 0.293 481 S C -0.443 174.111 174.600 -0.077 0.000 1.092 481 S CA 0.171 58.322 58.200 -0.082 0.000 0.980 481 S CB 1.856 64.974 63.200 -0.136 0.000 1.048 481 S HN 1.042 nan 8.310 nan 0.000 0.483 482 G N 1.096 109.735 108.800 -0.268 0.000 2.548 482 G HA2 0.832 4.792 3.960 -0.001 0.000 0.301 482 G HA3 0.832 4.792 3.960 -0.001 0.000 0.301 482 G C -1.475 172.827 174.900 -0.997 0.000 1.349 482 G CA 0.068 44.935 45.100 -0.387 0.000 0.792 482 G HN 1.363 nan 8.290 nan 0.000 0.481 483 A N -0.916 121.548 122.820 -0.592 0.000 2.549 483 A HA 0.661 4.980 4.320 -0.001 0.000 0.291 483 A C -0.744 176.835 177.584 -0.010 0.000 1.034 483 A CA -0.238 51.534 52.037 -0.442 0.000 0.655 483 A CB 0.947 19.764 19.000 -0.305 0.000 1.299 483 A HN 1.122 nan 8.150 nan 0.000 0.427 484 Q N 1.240 121.009 119.800 -0.053 0.000 2.311 484 Q HA 0.323 4.662 4.340 -0.001 0.000 0.272 484 Q C -0.122 175.867 176.000 -0.019 0.000 1.012 484 Q CA 0.126 55.952 55.803 0.039 0.000 0.891 484 Q CB 0.433 29.143 28.738 -0.047 0.000 1.201 484 Q HN 0.616 nan 8.270 nan 0.000 0.391 485 R N 3.299 123.759 120.500 -0.067 0.000 2.608 485 R HA 0.447 4.786 4.340 -0.001 0.000 0.255 485 R C -0.181 176.036 176.300 -0.138 0.000 1.086 485 R CA -0.873 55.181 56.100 -0.078 0.000 1.125 485 R CB 0.742 31.009 30.300 -0.056 0.000 1.193 485 R HN 0.635 nan 8.270 nan 0.000 0.553 486 I N 3.087 123.593 120.570 -0.106 0.000 2.337 486 I HA 0.017 4.186 4.170 -0.001 0.000 0.291 486 I C 1.504 177.440 176.117 -0.302 0.000 1.046 486 I CA -0.079 61.128 61.300 -0.155 0.000 1.324 486 I CB 0.637 38.542 38.000 -0.158 0.000 1.409 486 I HN 0.699 nan 8.210 nan 0.000 0.494 487 H N 3.277 122.201 119.070 -0.244 0.000 2.648 487 H HA 0.155 4.710 4.556 -0.001 0.000 0.265 487 H C -0.109 175.206 175.328 -0.021 0.000 0.961 487 H CA -0.377 55.639 56.048 -0.053 0.000 1.185 487 H CB -0.142 29.713 29.762 0.155 0.000 1.449 487 H HN 0.560 nan 8.280 nan 0.000 0.523 488 D N 1.187 121.271 120.400 -0.527 0.000 2.313 488 D HA -0.028 4.611 4.640 -0.001 0.000 0.239 488 D C 1.556 177.765 176.300 -0.152 0.000 1.142 488 D CA -0.377 53.435 54.000 -0.313 0.000 0.847 488 D CB 0.711 41.293 40.800 -0.363 0.000 1.082 488 D HN 0.189 nan 8.370 nan 0.000 0.480 489 H N 4.114 123.130 119.070 -0.090 0.000 2.289 489 H HA -0.263 4.292 4.556 -0.001 0.000 0.296 489 H C 1.623 176.917 175.328 -0.055 0.000 1.091 489 H CA 2.144 58.164 56.048 -0.046 0.000 1.274 489 H CB 0.035 29.799 29.762 0.003 0.000 1.364 489 H HN 0.601 nan 8.280 nan 0.000 0.490 490 A N 1.250 124.090 122.820 0.033 0.000 1.865 490 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 490 A C 2.591 180.122 177.584 -0.089 0.000 1.191 490 A CA 1.773 53.801 52.037 -0.015 0.000 0.623 490 A CB -1.018 17.997 19.000 0.026 0.000 0.826 490 A HN 0.445 nan 8.150 nan 0.000 0.444 491 L N -0.835 120.331 121.223 -0.094 0.000 2.083 491 L HA -0.102 4.237 4.340 -0.001 0.000 0.209 491 L C 2.233 179.045 176.870 -0.097 0.000 1.083 491 L CA 2.058 56.844 54.840 -0.090 0.000 0.752 491 L CB -0.703 41.295 42.059 -0.101 0.000 0.899 491 L HN 0.373 nan 8.230 nan 0.000 0.433 492 L N -0.515 120.617 121.223 -0.153 0.000 2.046 492 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 492 L C 2.474 179.291 176.870 -0.089 0.000 1.077 492 L CA 1.811 56.579 54.840 -0.120 0.000 0.747 492 L CB -0.689 41.228 42.059 -0.236 0.000 0.896 492 L HN 0.432 nan 8.230 nan 0.000 0.432 493 Q N -0.795 118.890 119.800 -0.192 0.000 2.167 493 Q HA -0.244 4.096 4.340 -0.001 0.000 0.202 493 Q C 2.084 178.035 176.000 -0.082 0.000 0.970 493 Q CA 1.607 57.314 55.803 -0.160 0.000 0.855 493 Q CB -0.159 28.446 28.738 -0.221 0.000 0.911 493 Q HN 0.691 nan 8.270 nan 0.000 0.438 494 E N 0.805 120.966 120.200 -0.065 0.000 2.031 494 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 494 E C 1.961 178.559 176.600 -0.003 0.000 0.994 494 E CA 0.786 57.166 56.400 -0.033 0.000 0.800 494 E CB 0.202 29.884 29.700 -0.031 0.000 0.752 494 E HN 0.136 nan 8.360 nan 0.000 0.447 495 R N -0.018 120.498 120.500 0.027 0.000 2.115 495 R HA -0.042 4.298 4.340 -0.001 0.000 0.230 495 R C 2.340 178.727 176.300 0.145 0.000 1.111 495 R CA 1.033 57.196 56.100 0.105 0.000 0.976 495 R CB -0.535 29.839 30.300 0.124 0.000 0.870 495 R HN 0.420 nan 8.270 nan 0.000 0.445 496 M N 0.455 120.087 119.600 0.054 0.000 2.117 496 M HA -0.161 4.318 4.480 -0.001 0.000 0.262 496 M C 2.018 178.280 176.300 -0.065 0.000 1.065 496 M CA 1.755 56.996 55.300 -0.098 0.000 1.114 496 M CB -0.253 32.234 32.600 -0.189 0.000 1.361 496 M HN 0.024 nan 8.290 nan 0.000 0.408 497 K N 0.207 120.582 120.400 -0.042 0.000 2.097 497 K HA -0.034 4.285 4.320 -0.001 0.000 0.205 497 K C 2.040 178.625 176.600 -0.025 0.000 1.050 497 K CA 1.260 57.523 56.287 -0.041 0.000 0.938 497 K CB -0.227 32.248 32.500 -0.041 0.000 0.718 497 K HN 0.270 nan 8.250 nan 0.000 0.442 498 A N 0.971 123.788 122.820 -0.004 0.000 1.972 498 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 498 A C 1.465 178.996 177.584 -0.089 0.000 1.169 498 A CA 1.274 53.287 52.037 -0.040 0.000 0.635 498 A CB -0.523 18.462 19.000 -0.025 0.000 0.810 498 A HN 0.316 nan 8.150 nan 0.000 0.446 499 H N -1.062 117.973 119.070 -0.059 0.000 2.524 499 H HA 0.223 4.778 4.556 -0.001 0.000 0.280 499 H C 1.428 176.703 175.328 -0.088 0.000 1.018 499 H CA 0.490 56.501 56.048 -0.062 0.000 1.165 499 H CB -0.122 29.614 29.762 -0.044 0.000 1.411 499 H HN 0.619 nan 8.280 nan 0.000 0.569 500 G N 1.414 110.204 108.800 -0.016 0.000 2.246 500 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.273 500 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.273 500 G C -0.075 174.786 174.900 -0.065 0.000 1.055 500 G CA 0.099 45.174 45.100 -0.042 0.000 0.851 500 G HN 0.276 nan 8.290 nan 0.000 0.500 501 L N 0.089 121.253 121.223 -0.099 0.000 2.334 501 L HA 0.693 5.033 4.340 -0.001 0.000 0.276 501 L C 0.574 177.362 176.870 -0.136 0.000 1.014 501 L CA -0.838 53.904 54.840 -0.162 0.000 0.815 501 L CB 2.191 44.060 42.059 -0.317 0.000 1.268 501 L HN 0.194 nan 8.230 nan 0.000 0.428 502 S N 2.542 118.169 115.700 -0.122 0.000 2.422 502 S HA 0.354 4.824 4.470 -0.001 0.000 0.298 502 S C -1.774 172.770 174.600 -0.094 0.000 1.118 502 S CA -1.453 56.693 58.200 -0.090 0.000 1.083 502 S CB 1.155 64.314 63.200 -0.067 0.000 0.971 502 S HN 0.354 nan 8.310 nan 0.000 0.478 503 P HA -0.069 nan 4.420 nan 0.000 0.221 503 P C 0.847 178.131 177.300 -0.027 0.000 1.145 503 P CA 0.853 63.920 63.100 -0.055 0.000 0.795 503 P CB 0.206 31.881 31.700 -0.042 0.000 0.775 504 E N -0.875 119.307 120.200 -0.029 0.000 2.385 504 E HA -0.001 4.349 4.350 -0.001 0.000 0.194 504 E C 0.235 176.819 176.600 -0.027 0.000 1.013 504 E CA 0.457 56.847 56.400 -0.017 0.000 0.866 504 E CB -0.566 29.127 29.700 -0.011 0.000 0.832 504 E HN 0.379 nan 8.360 nan 0.000 0.500 505 D N 2.485 122.855 120.400 -0.048 0.000 2.472 505 D HA -0.053 4.586 4.640 -0.001 0.000 0.237 505 D C -1.231 175.036 176.300 -0.055 0.000 1.141 505 D CA -0.854 53.112 54.000 -0.058 0.000 0.875 505 D CB 0.884 41.635 40.800 -0.083 0.000 1.192 505 D HN -0.013 nan 8.370 nan 0.000 0.450 506 P HA -0.178 nan 4.420 nan 0.000 0.217 506 P C 1.385 178.645 177.300 -0.066 0.000 1.148 506 P CA 1.179 64.254 63.100 -0.042 0.000 0.828 506 P CB 0.168 31.847 31.700 -0.034 0.000 0.783 507 G N 0.177 108.915 108.800 -0.103 0.000 2.442 507 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.219 507 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.219 507 G C 1.407 176.216 174.900 -0.150 0.000 1.141 507 G CA 0.584 45.599 45.100 -0.141 0.000 0.763 507 G HN 0.317 nan 8.290 nan 0.000 0.554 508 L N -0.571 120.577 121.223 -0.125 0.000 3.229 508 L HA 0.304 4.643 4.340 -0.001 0.000 0.286 508 L C 1.964 178.850 176.870 0.026 0.000 1.239 508 L CA -0.210 54.576 54.840 -0.091 0.000 1.035 508 L CB 0.536 42.495 42.059 -0.166 0.000 1.408 508 L HN 0.129 nan 8.230 nan 0.000 0.593 509 K N 0.996 121.399 120.400 0.005 0.000 2.009 509 K HA -0.206 4.114 4.320 -0.001 0.000 0.210 509 K C 1.175 177.803 176.600 0.047 0.000 1.049 509 K CA 2.091 58.394 56.287 0.027 0.000 0.929 509 K CB 0.210 32.717 32.500 0.012 0.000 0.714 509 K HN 0.256 nan 8.250 nan 0.000 0.440 510 D N -0.250 120.178 120.400 0.046 0.000 2.097 510 D HA -0.195 4.444 4.640 -0.001 0.000 0.195 510 D C 1.817 178.144 176.300 0.045 0.000 0.989 510 D CA 1.105 55.130 54.000 0.042 0.000 0.827 510 D CB -0.577 40.252 40.800 0.048 0.000 0.966 510 D HN 0.309 nan 8.370 nan 0.000 0.456 511 Y N 1.336 121.614 120.300 -0.037 0.000 2.081 511 Y HA -0.320 4.229 4.550 -0.001 0.000 0.280 511 Y C 2.592 178.547 175.900 0.091 0.000 1.163 511 Y CA 1.537 59.636 58.100 -0.001 0.000 1.135 511 Y CB -0.750 37.706 38.460 -0.006 0.000 0.970 511 Y HN 0.038 nan 8.280 nan 0.000 0.498 512 C N 0.736 120.159 119.300 0.205 0.000 2.429 512 C HA -0.177 4.282 4.460 -0.001 0.000 0.277 512 C C 2.484 177.545 174.990 0.118 0.000 1.262 512 C CA 1.812 60.941 59.018 0.185 0.000 1.733 512 C CB -1.353 26.479 27.740 0.154 0.000 2.010 512 C HN 0.685 nan 8.230 nan 0.000 0.483 513 D N 0.133 120.519 120.400 -0.023 0.000 2.178 513 D HA -0.037 4.602 4.640 -0.001 0.000 0.201 513 D C 2.281 178.185 176.300 -0.660 0.000 0.980 513 D CA 1.499 55.358 54.000 -0.234 0.000 0.842 513 D CB -0.870 39.815 40.800 -0.193 0.000 0.948 513 D HN 0.643 nan 8.370 nan 0.000 0.472 514 G N 0.478 108.953 108.800 -0.542 0.000 2.513 514 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.219 514 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.219 514 G C 1.341 175.841 174.900 -0.667 0.000 1.160 514 G CA 0.484 45.186 45.100 -0.664 0.000 0.767 514 G HN 0.231 nan 8.290 nan 0.000 0.571 515 F N 2.067 121.865 119.950 -0.253 0.000 2.333 515 F HA -0.043 4.484 4.527 -0.001 0.000 0.300 515 F C 2.972 178.717 175.800 -0.092 0.000 1.083 515 F CA 1.285 59.223 58.000 -0.104 0.000 1.395 515 F CB -0.175 38.795 39.000 -0.049 0.000 1.056 515 F HN 0.253 nan 8.300 nan 0.000 0.529 516 S N -1.524 114.092 115.700 -0.140 0.000 2.561 516 S HA -0.122 4.347 4.470 -0.001 0.000 0.225 516 S C 1.163 175.742 174.600 -0.035 0.000 0.977 516 S CA 0.364 58.433 58.200 -0.219 0.000 0.926 516 S CB -0.831 62.065 63.200 -0.506 0.000 0.769 516 S HN 0.345 nan 8.310 nan 0.000 0.533 517 Y N 2.618 122.900 120.300 -0.030 0.000 2.470 517 Y HA 0.472 5.021 4.550 -0.001 0.000 0.284 517 Y C 1.467 177.361 175.900 -0.010 0.000 1.188 517 Y CA -1.014 57.065 58.100 -0.035 0.000 1.269 517 Y CB -0.776 37.650 38.460 -0.056 0.000 1.094 517 Y HN 0.434 nan 8.280 nan 0.000 0.518 518 G N -0.018 108.871 108.800 0.148 0.000 3.039 518 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.686 518 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.686 518 G C -1.142 173.838 174.900 0.132 0.000 1.066 518 G CA -0.984 44.192 45.100 0.127 0.000 0.774 518 G HN 0.438 nan 8.290 nan 0.000 0.591 519 C N 5.787 125.197 119.300 0.184 0.000 2.891 519 C HA 0.872 5.332 4.460 -0.001 0.000 0.342 519 C C -2.236 172.891 174.990 0.229 0.000 1.126 519 C CA -0.774 58.368 59.018 0.205 0.000 1.322 519 C CB 1.704 29.654 27.740 0.350 0.000 1.763 519 C HN 0.947 nan 8.230 nan 0.000 0.491 520 P HA 0.425 nan 4.420 nan 0.000 0.278 520 P C -2.841 174.339 177.300 -0.200 0.000 1.258 520 P CA -1.324 61.751 63.100 -0.042 0.000 0.811 520 P CB 0.649 32.306 31.700 -0.072 0.000 1.063 521 P HA 0.046 nan 4.420 nan 0.000 0.268 521 P C -0.528 176.307 177.300 -0.774 0.000 1.205 521 P CA 0.931 63.317 63.100 -1.190 0.000 0.771 521 P CB 0.235 31.115 31.700 -1.366 0.000 0.858 522 H N 0.360 119.183 119.070 -0.410 0.000 3.037 522 H HA 0.803 5.359 4.556 -0.001 0.000 0.355 522 H C -1.828 173.713 175.328 0.355 0.000 1.263 522 H CA -1.232 54.833 56.048 0.028 0.000 1.129 522 H CB 1.320 31.117 29.762 0.059 0.000 1.861 522 H HN 0.590 nan 8.280 nan 0.000 0.546 523 A N 0.271 123.402 122.820 0.519 0.000 2.566 523 A HA 0.882 5.202 4.320 -0.001 0.000 0.292 523 A C -0.443 177.386 177.584 0.409 0.000 1.112 523 A CA -0.229 52.071 52.037 0.438 0.000 0.707 523 A CB 2.045 21.370 19.000 0.542 0.000 1.302 523 A HN 1.225 nan 8.150 nan 0.000 0.409 524 G N -1.476 107.539 108.800 0.360 0.000 2.731 524 G HA2 0.861 4.821 3.960 -0.001 0.000 0.309 524 G HA3 0.861 4.821 3.960 -0.001 0.000 0.309 524 G C -0.370 174.705 174.900 0.292 0.000 1.273 524 G CA -0.043 45.239 45.100 0.305 0.000 0.798 524 G HN 2.064 nan 8.290 nan 0.000 0.509 525 G N -2.172 106.747 108.800 0.198 0.000 2.556 525 G HA2 0.688 4.647 3.960 -0.001 0.000 0.294 525 G HA3 0.688 4.647 3.960 -0.001 0.000 0.294 525 G C -0.786 174.180 174.900 0.110 0.000 1.516 525 G CA 0.491 45.681 45.100 0.151 0.000 0.824 525 G HN 1.558 nan 8.290 nan 0.000 0.535 526 G N -0.609 108.234 108.800 0.072 0.000 2.620 526 G HA2 0.855 4.814 3.960 -0.001 0.000 0.301 526 G HA3 0.855 4.814 3.960 -0.001 0.000 0.301 526 G C -0.689 174.258 174.900 0.078 0.000 1.347 526 G CA -0.441 44.701 45.100 0.070 0.000 0.971 526 G HN 1.549 nan 8.290 nan 0.000 0.488 527 I N -0.727 119.887 120.570 0.073 0.000 2.769 527 I HA 0.877 5.046 4.170 -0.001 0.000 0.298 527 I C 0.029 176.187 176.117 0.069 0.000 1.128 527 I CA -1.315 60.036 61.300 0.085 0.000 1.031 527 I CB 2.652 40.735 38.000 0.138 0.000 1.235 527 I HN 0.654 nan 8.210 nan 0.000 0.423 528 G N 3.987 112.821 108.800 0.056 0.000 2.319 528 G HA2 0.399 4.358 3.960 -0.001 0.000 0.308 528 G HA3 0.399 4.358 3.960 -0.001 0.000 0.308 528 G C 0.155 175.053 174.900 -0.003 0.000 1.117 528 G CA -0.603 44.532 45.100 0.059 0.000 0.903 528 G HN 0.796 nan 8.290 nan 0.000 0.436 529 L N 2.672 123.899 121.223 0.007 0.000 1.989 529 L HA -0.046 4.293 4.340 -0.001 0.000 0.211 529 L C 2.510 179.336 176.870 -0.073 0.000 1.071 529 L CA 2.184 56.984 54.840 -0.067 0.000 0.749 529 L CB -0.368 41.643 42.059 -0.079 0.000 0.890 529 L HN 0.576 nan 8.230 nan 0.000 0.431 530 E N -0.532 119.639 120.200 -0.049 0.000 2.110 530 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 530 E C 2.311 178.803 176.600 -0.179 0.000 0.988 530 E CA 1.317 57.661 56.400 -0.093 0.000 0.804 530 E CB -0.334 29.339 29.700 -0.044 0.000 0.745 530 E HN 0.426 nan 8.360 nan 0.000 0.458 531 R N 0.399 120.775 120.500 -0.207 0.000 2.073 531 R HA -0.128 4.211 4.340 -0.001 0.000 0.234 531 R C 2.043 178.174 176.300 -0.281 0.000 1.134 531 R CA 1.325 57.223 56.100 -0.336 0.000 0.952 531 R CB -0.241 29.908 30.300 -0.252 0.000 0.850 531 R HN 0.098 nan 8.270 nan 0.000 0.433 532 V N 0.141 120.029 119.914 -0.044 0.000 2.343 532 V HA -0.207 3.912 4.120 -0.001 0.000 0.247 532 V C 2.315 178.467 176.094 0.097 0.000 1.051 532 V CA 1.527 63.907 62.300 0.133 0.000 1.036 532 V CB -0.137 31.763 31.823 0.128 0.000 0.654 532 V HN 0.200 nan 8.190 nan 0.000 0.451 533 V N -0.326 119.563 119.914 -0.041 0.000 2.343 533 V HA -0.343 3.777 4.120 -0.001 0.000 0.247 533 V C 2.322 178.375 176.094 -0.068 0.000 1.051 533 V CA 2.527 64.790 62.300 -0.062 0.000 1.036 533 V CB -0.568 31.148 31.823 -0.178 0.000 0.654 533 V HN 0.583 nan 8.190 nan 0.000 0.451 534 M N -0.693 118.796 119.600 -0.185 0.000 2.080 534 M HA -0.205 4.275 4.480 -0.001 0.000 0.260 534 M C 2.071 178.323 176.300 -0.080 0.000 1.068 534 M CA 2.270 57.424 55.300 -0.243 0.000 1.109 534 M CB -0.215 32.132 32.600 -0.421 0.000 1.342 534 M HN 0.298 nan 8.290 nan 0.000 0.405 535 F N -0.689 119.304 119.950 0.072 0.000 2.206 535 F HA -0.116 4.410 4.527 -0.001 0.000 0.298 535 F C 2.284 178.183 175.800 0.167 0.000 1.090 535 F CA 0.888 58.962 58.000 0.124 0.000 1.323 535 F CB -1.528 37.579 39.000 0.178 0.000 1.028 535 F HN 0.228 nan 8.300 nan 0.000 0.492 536 Y N 0.494 120.943 120.300 0.249 0.000 2.224 536 Y HA -0.112 4.437 4.550 -0.001 0.000 0.289 536 Y C 1.719 177.674 175.900 0.090 0.000 1.146 536 Y CA 1.596 59.784 58.100 0.147 0.000 1.182 536 Y CB -0.345 38.152 38.460 0.063 0.000 0.983 536 Y HN -0.024 nan 8.280 nan 0.000 0.524 537 L N -0.263 120.971 121.223 0.018 0.000 2.667 537 L HA 0.114 4.454 4.340 -0.001 0.000 0.232 537 L C 0.310 177.138 176.870 -0.070 0.000 1.138 537 L CA 0.458 55.244 54.840 -0.090 0.000 0.921 537 L CB -0.131 41.865 42.059 -0.105 0.000 1.180 537 L HN 0.031 nan 8.230 nan 0.000 0.487 538 D N 1.336 121.739 120.400 0.006 0.000 2.751 538 D HA -0.191 4.448 4.640 -0.001 0.000 0.233 538 D C -0.107 176.167 176.300 -0.045 0.000 1.149 538 D CA 0.632 54.659 54.000 0.046 0.000 0.682 538 D CB -0.891 39.953 40.800 0.072 0.000 1.068 538 D HN 0.192 nan 8.370 nan 0.000 0.429 539 L N -0.103 121.000 121.223 -0.200 0.000 2.380 539 L HA 0.182 4.521 4.340 -0.001 0.000 0.273 539 L C 1.785 178.574 176.870 -0.135 0.000 1.138 539 L CA -0.446 54.164 54.840 -0.385 0.000 0.832 539 L CB 0.666 42.431 42.059 -0.490 0.000 1.124 539 L HN -0.180 nan 8.230 nan 0.000 0.454 540 K N 1.182 121.551 120.400 -0.051 0.000 2.400 540 K HA 0.105 4.424 4.320 -0.001 0.000 0.194 540 K C 0.131 176.734 176.600 0.006 0.000 1.033 540 K CA 0.373 56.682 56.287 0.037 0.000 1.021 540 K CB -0.149 32.410 32.500 0.098 0.000 0.808 540 K HN 0.497 nan 8.250 nan 0.000 0.505 541 N N 0.771 119.424 118.700 -0.079 0.000 2.346 541 N HA 0.139 4.878 4.740 -0.001 0.000 0.289 541 N C 0.465 175.909 175.510 -0.110 0.000 1.027 541 N CA -0.167 52.822 53.050 -0.101 0.000 0.864 541 N CB 1.593 39.972 38.487 -0.180 0.000 1.370 541 N HN -0.114 nan 8.380 nan 0.000 0.481 542 I N 3.660 124.172 120.570 -0.098 0.000 2.530 542 I HA -0.214 3.955 4.170 -0.001 0.000 0.257 542 I C 1.801 177.876 176.117 -0.070 0.000 1.179 542 I CA 1.219 62.447 61.300 -0.120 0.000 1.440 542 I CB 0.245 38.178 38.000 -0.112 0.000 1.087 542 I HN 0.507 nan 8.210 nan 0.000 0.440 543 R N 0.111 120.588 120.500 -0.038 0.000 2.189 543 R HA -0.093 4.247 4.340 -0.001 0.000 0.223 543 R C 2.139 178.442 176.300 0.006 0.000 1.092 543 R CA 0.810 56.910 56.100 0.001 0.000 0.989 543 R CB -0.254 30.050 30.300 0.008 0.000 0.876 543 R HN 0.399 nan 8.270 nan 0.000 0.457 544 R N 0.010 120.482 120.500 -0.047 0.000 2.235 544 R HA 0.030 4.370 4.340 -0.001 0.000 0.213 544 R C 1.308 177.553 176.300 -0.092 0.000 1.059 544 R CA 1.011 57.076 56.100 -0.058 0.000 0.997 544 R CB 0.183 30.392 30.300 -0.151 0.000 0.884 544 R HN 0.115 nan 8.270 nan 0.000 0.462 545 A N 0.232 122.985 122.820 -0.111 0.000 2.460 545 A HA 0.152 4.471 4.320 -0.001 0.000 0.258 545 A C 0.181 177.815 177.584 0.084 0.000 1.300 545 A CA -0.126 51.793 52.037 -0.196 0.000 0.913 545 A CB 0.524 19.385 19.000 -0.231 0.000 1.031 545 A HN 0.054 nan 8.150 nan 0.000 0.512 546 S N -0.603 115.241 115.700 0.240 0.000 2.532 546 S HA 0.560 5.029 4.470 -0.001 0.000 0.299 546 S C 0.924 175.575 174.600 0.084 0.000 1.105 546 S CA -0.652 57.673 58.200 0.210 0.000 1.018 546 S CB 0.703 63.960 63.200 0.095 0.000 1.021 546 S HN 0.310 nan 8.310 nan 0.000 0.483 547 L N 3.071 124.144 121.223 -0.249 0.000 1.989 547 L HA 0.058 4.397 4.340 -0.001 0.000 0.211 547 L C -0.095 176.225 176.870 -0.916 0.000 1.071 547 L CA 1.383 55.706 54.840 -0.862 0.000 0.749 547 L CB -0.159 41.319 42.059 -0.967 0.000 0.890 547 L HN 0.614 nan 8.230 nan 0.000 0.431 548 F N -0.578 119.330 119.950 -0.071 0.000 2.686 548 F HA 0.369 4.895 4.527 -0.001 0.000 0.365 548 F C -2.179 173.621 175.800 -0.001 0.000 1.196 548 F CA -2.837 55.140 58.000 -0.037 0.000 1.198 548 F CB -0.133 38.839 39.000 -0.046 0.000 1.454 548 F HN -0.202 nan 8.300 nan 0.000 0.539 549 P HA 0.131 nan 4.420 nan 0.000 0.266 549 P C -0.289 177.082 177.300 0.118 0.000 1.193 549 P CA -0.083 63.082 63.100 0.109 0.000 0.770 549 P CB 0.748 32.495 31.700 0.079 0.000 0.836 550 R N 2.288 122.859 120.500 0.119 0.000 2.575 550 R HA 0.503 4.842 4.340 -0.001 0.000 0.293 550 R C -0.591 175.792 176.300 0.139 0.000 0.983 550 R CA -0.618 55.552 56.100 0.117 0.000 0.887 550 R CB 1.865 32.238 30.300 0.121 0.000 1.184 550 R HN 0.640 nan 8.270 nan 0.000 0.445 551 D N 0.958 121.435 120.400 0.129 0.000 2.664 551 D HA 0.395 5.034 4.640 -0.001 0.000 0.292 551 D C -2.260 174.127 176.300 0.145 0.000 1.214 551 D CA -1.547 52.543 54.000 0.151 0.000 0.932 551 D CB 1.076 41.954 40.800 0.129 0.000 1.420 551 D HN 0.024 nan 8.370 nan 0.000 0.471 552 P HA -0.076 nan 4.420 nan 0.000 0.219 552 P C 0.289 177.648 177.300 0.099 0.000 1.146 552 P CA 1.370 64.556 63.100 0.142 0.000 0.808 552 P CB 0.135 31.917 31.700 0.137 0.000 0.779 553 K N -1.211 119.240 120.400 0.084 0.000 2.440 553 K HA 0.210 4.529 4.320 -0.001 0.000 0.206 553 K C 0.456 177.085 176.600 0.048 0.000 1.025 553 K CA -0.192 56.131 56.287 0.061 0.000 1.135 553 K CB 0.810 33.344 32.500 0.056 0.000 0.856 553 K HN 0.003 nan 8.250 nan 0.000 0.502 554 R N 1.001 121.533 120.500 0.054 0.000 2.510 554 R HA 0.256 4.595 4.340 -0.001 0.000 0.287 554 R C -0.618 175.702 176.300 0.034 0.000 1.084 554 R CA -0.277 55.846 56.100 0.039 0.000 0.934 554 R CB 0.831 31.159 30.300 0.047 0.000 1.201 554 R HN 0.096 nan 8.270 nan 0.000 0.431 555 L N 3.068 124.297 121.223 0.010 0.000 3.039 555 L HA 0.424 4.764 4.340 -0.001 0.000 0.269 555 L C 0.176 177.033 176.870 -0.022 0.000 1.169 555 L CA -0.068 54.768 54.840 -0.006 0.000 0.986 555 L CB 0.556 42.600 42.059 -0.026 0.000 1.377 555 L HN 0.433 nan 8.230 nan 0.000 0.575 556 R N -0.094 120.393 120.500 -0.022 0.000 2.744 556 R HA 0.520 4.859 4.340 -0.001 0.000 0.279 556 R C -2.538 173.746 176.300 -0.027 0.000 0.977 556 R CA -1.698 54.374 56.100 -0.047 0.000 0.906 556 R CB 1.410 31.672 30.300 -0.064 0.000 1.197 556 R HN -0.246 nan 8.270 nan 0.000 0.463 557 P HA 0.000 nan 4.420 nan 0.000 0.216 557 P CA 0.000 63.045 63.100 -0.091 0.000 0.800 557 P CB 0.000 31.674 31.700 -0.043 0.000 0.726