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 2q23_1_A DATA FIRST_RESID 54 DATA SEQUENCE AALTRLSQPG LAFLKcAFAP PDFNTDPGKG IPDRFEGKVV SRKDVLNQSI DATA SEQUENCE SFTAGQDTFI LIAPTPGVAY WSASVPAGTF PTSATTFNPV NYPGFTSMFG DATA SEQUENCE TTSTSRSDQV SSFRYASMNV GIYPTSNLMQ FAGSITVWKC PVKLSTVQFP DATA SEQUENCE VATDPATSSL VHTLVGLDGV LAVGPDNFSE SFIKGVFSQS ACNEPDFEFN DATA SEQUENCE DILEGIQTLP PANVSLGSTG QPFTMDSGAE ATSGVVGWGN MDTIVIRVSA DATA SEQUENCE PEGAVNSAIL KAWScIEYRP NPNAMLYQFG HDSPPLDEVA LQEYRTVARS DATA SEQUENCE LPVAVIAAQT ASMWERVKSI IKSSL 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 54 A HA 0.000 nan 4.320 nan 0.000 0.244 54 A C 0.000 177.585 177.584 0.001 0.000 1.274 54 A CA 0.000 52.038 52.037 0.001 0.000 0.836 54 A CB 0.000 19.002 19.000 0.003 0.000 0.831 55 A N -0.902 121.919 122.820 0.000 0.000 5.108 55 A HA -0.126 4.194 4.320 -0.000 0.000 0.258 55 A C 0.807 178.391 177.584 0.000 0.000 2.283 55 A CA 1.020 53.057 52.037 0.000 0.000 0.714 55 A CB -1.549 17.451 19.000 0.001 0.000 1.031 55 A HN 1.641 nan 8.150 nan 0.000 0.324 56 L N -0.112 121.112 121.223 0.001 0.000 2.854 56 L HA 0.224 4.564 4.340 -0.000 0.000 0.249 56 L C 1.632 178.503 176.870 0.002 0.000 1.091 56 L CA 1.994 56.834 54.840 0.000 0.000 0.935 56 L CB -0.241 41.818 42.059 -0.001 0.000 1.367 56 L HN 1.337 nan 8.230 nan 0.000 0.524 57 T N 0.295 114.852 114.554 0.004 0.000 4.678 57 T HA 0.122 4.472 4.350 -0.000 0.000 0.230 57 T C 0.218 174.923 174.700 0.009 0.000 0.757 57 T CA -0.025 62.079 62.100 0.007 0.000 0.966 57 T CB -0.806 68.065 68.868 0.006 0.000 1.424 57 T HN 0.190 nan 8.240 nan 0.000 0.886 58 R N 1.715 122.222 120.500 0.010 0.000 2.510 58 R HA 0.514 4.854 4.340 -0.000 0.000 0.287 58 R C -1.106 175.203 176.300 0.016 0.000 1.084 58 R CA -1.426 54.683 56.100 0.014 0.000 0.934 58 R CB 0.595 30.901 30.300 0.010 0.000 1.201 58 R HN 0.395 nan 8.270 nan 0.000 0.431 59 L N 1.527 122.767 121.223 0.028 0.000 2.375 59 L HA 0.682 5.022 4.340 -0.000 0.000 0.271 59 L C 0.398 177.284 176.870 0.028 0.000 1.107 59 L CA -0.525 54.335 54.840 0.032 0.000 0.806 59 L CB 0.812 42.907 42.059 0.060 0.000 1.146 59 L HN 0.695 nan 8.230 nan 0.000 0.447 60 S N 1.056 116.765 115.700 0.014 0.000 2.596 60 S HA 0.090 4.560 4.470 -0.000 0.000 0.260 60 S C 0.878 175.490 174.600 0.021 0.000 1.336 60 S CA 0.376 58.579 58.200 0.005 0.000 0.993 60 S CB 0.404 63.593 63.200 -0.017 0.000 0.923 60 S HN 0.881 nan 8.310 nan 0.000 0.567 61 Q N 1.295 121.102 119.800 0.012 0.000 2.046 61 Q HA -0.022 4.318 4.340 -0.000 0.000 0.200 61 Q C -0.647 175.367 176.000 0.023 0.000 0.975 61 Q CA 1.265 57.080 55.803 0.021 0.000 0.836 61 Q CB -1.135 27.607 28.738 0.007 0.000 0.896 61 Q HN 0.731 nan 8.270 nan 0.000 0.428 62 P HA -0.131 nan 4.420 nan 0.000 0.219 62 P C 1.075 178.398 177.300 0.038 0.000 1.146 62 P CA 1.961 65.059 63.100 -0.004 0.000 0.808 62 P CB -0.267 31.404 31.700 -0.049 0.000 0.779 63 G N 0.060 108.881 108.800 0.035 0.000 2.430 63 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 63 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 63 G C 1.490 176.504 174.900 0.189 0.000 1.146 63 G CA 0.215 45.361 45.100 0.077 0.000 0.793 63 G HN 0.231 nan 8.290 nan 0.000 0.537 64 L N 1.352 122.662 121.223 0.146 0.000 2.056 64 L HA 0.240 4.580 4.340 -0.000 0.000 0.207 64 L C 3.010 179.985 176.870 0.175 0.000 1.078 64 L CA 2.021 56.972 54.840 0.186 0.000 0.749 64 L CB -0.639 41.508 42.059 0.147 0.000 0.901 64 L HN 0.202 nan 8.230 nan 0.000 0.433 65 A N -0.370 122.517 122.820 0.112 0.000 1.851 65 A HA -0.318 4.002 4.320 -0.000 0.000 0.216 65 A C 2.316 179.955 177.584 0.091 0.000 1.195 65 A CA 2.067 54.140 52.037 0.059 0.000 0.622 65 A CB -1.463 17.563 19.000 0.043 0.000 0.831 65 A HN 0.589 nan 8.150 nan 0.000 0.444 66 F N 0.692 120.640 119.950 -0.004 0.000 2.141 66 F HA -0.244 4.283 4.527 -0.000 0.000 0.300 66 F C 1.833 177.666 175.800 0.054 0.000 1.079 66 F CA 2.062 60.052 58.000 -0.017 0.000 1.264 66 F CB -0.247 38.705 39.000 -0.079 0.000 1.011 66 F HN 0.168 nan 8.300 nan 0.000 0.487 67 L N -0.241 121.095 121.223 0.188 0.000 2.109 67 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 67 L C 2.466 179.472 176.870 0.227 0.000 1.086 67 L CA 1.385 56.392 54.840 0.279 0.000 0.760 67 L CB -0.629 41.739 42.059 0.516 0.000 0.910 67 L HN 0.101 nan 8.230 nan 0.000 0.437 68 K N -0.894 119.513 120.400 0.010 0.000 2.031 68 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 68 K C 2.293 178.771 176.600 -0.203 0.000 1.049 68 K CA 1.393 57.477 56.287 -0.337 0.000 0.939 68 K CB -0.390 31.781 32.500 -0.547 0.000 0.717 68 K HN 0.290 nan 8.250 nan 0.000 0.438 69 c N 0.950 119.459 118.600 -0.151 0.000 2.388 69 c HA -0.178 4.392 4.570 -0.000 0.000 0.277 69 c C 2.860 176.879 174.090 -0.117 0.000 1.210 69 c CA 1.451 57.729 56.329 -0.086 0.000 1.743 69 c CB -0.920 41.547 42.510 -0.072 0.000 2.047 69 c HN 0.585 nan 8.230 nan 0.000 0.458 70 A N -1.132 121.461 122.820 -0.378 0.000 1.986 70 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 70 A C 1.485 178.631 177.584 -0.731 0.000 1.171 70 A CA 2.133 53.760 52.037 -0.682 0.000 0.640 70 A CB -0.603 17.695 19.000 -1.171 0.000 0.811 70 A HN 0.707 nan 8.150 nan 0.000 0.451 71 F N -2.403 117.635 119.950 0.147 0.000 2.798 71 F HA 0.595 5.122 4.527 -0.000 0.000 0.328 71 F C 0.646 176.643 175.800 0.327 0.000 1.098 71 F CA -0.116 58.025 58.000 0.235 0.000 1.172 71 F CB 0.250 39.394 39.000 0.240 0.000 1.072 71 F HN 0.217 nan 8.300 nan 0.000 0.555 72 A N 0.007 123.032 122.820 0.341 0.000 2.435 72 A HA 0.785 5.105 4.320 -0.000 0.000 0.304 72 A C -2.659 175.117 177.584 0.320 0.000 1.064 72 A CA -1.960 50.223 52.037 0.243 0.000 0.727 72 A CB 0.840 19.711 19.000 -0.214 0.000 1.284 72 A HN -0.135 nan 8.150 nan 0.000 0.415 73 P HA 0.012 nan 4.420 nan 0.000 0.271 73 P C -2.147 175.011 177.300 -0.237 0.000 1.197 73 P CA -0.152 62.974 63.100 0.042 0.000 0.777 73 P CB 0.106 31.839 31.700 0.056 0.000 0.827 74 P HA 0.042 nan 4.420 nan 0.000 0.257 74 P C 0.333 177.386 177.300 -0.413 0.000 1.325 74 P CA 0.558 63.284 63.100 -0.624 0.000 0.850 74 P CB 0.119 31.312 31.700 -0.846 0.000 1.324 75 D N -0.202 119.932 120.400 -0.443 0.000 2.097 75 D HA -0.072 4.568 4.640 -0.000 0.000 0.197 75 D C 0.149 176.017 176.300 -0.721 0.000 0.984 75 D CA 1.125 54.739 54.000 -0.644 0.000 0.826 75 D CB -0.375 39.880 40.800 -0.908 0.000 0.973 75 D HN 0.156 nan 8.370 nan 0.000 0.460 76 F N 1.044 120.870 119.950 -0.207 0.000 2.405 76 F HA 0.247 4.774 4.527 -0.000 0.000 0.358 76 F C 0.539 176.235 175.800 -0.174 0.000 1.151 76 F CA -1.015 56.881 58.000 -0.175 0.000 1.161 76 F CB -0.622 38.256 39.000 -0.204 0.000 1.245 76 F HN -0.240 nan 8.300 nan 0.000 0.545 77 N N 0.877 119.540 118.700 -0.063 0.000 3.037 77 N HA -0.197 4.543 4.740 -0.000 0.000 0.246 77 N C 0.044 175.526 175.510 -0.048 0.000 1.842 77 N CA 0.788 53.797 53.050 -0.068 0.000 1.003 77 N CB -1.347 37.106 38.487 -0.057 0.000 1.433 77 N HN 0.689 nan 8.380 nan 0.000 0.615 78 T N -2.676 111.850 114.554 -0.048 0.000 2.288 78 T HA -0.231 4.119 4.350 -0.000 0.000 0.190 78 T C 0.026 174.699 174.700 -0.045 0.000 1.069 78 T CA -0.244 61.824 62.100 -0.052 0.000 1.315 78 T CB 0.263 69.086 68.868 -0.075 0.000 1.007 78 T HN 0.188 nan 8.240 nan 0.000 0.447 79 D N 5.018 125.392 120.400 -0.044 0.000 2.336 79 D HA 0.244 4.884 4.640 -0.000 0.000 0.249 79 D C -0.836 175.453 176.300 -0.018 0.000 1.213 79 D CA -2.315 51.669 54.000 -0.026 0.000 0.870 79 D CB 1.226 42.010 40.800 -0.027 0.000 1.076 79 D HN 0.334 nan 8.370 nan 0.000 0.483 80 P HA 0.107 nan 4.420 nan 0.000 0.244 80 P C 0.593 177.924 177.300 0.051 0.000 1.211 80 P CA 0.116 63.232 63.100 0.027 0.000 0.760 80 P CB -0.183 31.539 31.700 0.036 0.000 0.961 81 G N 1.528 110.349 108.800 0.035 0.000 2.915 81 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.337 81 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.337 81 G C 0.344 175.266 174.900 0.038 0.000 1.477 81 G CA -0.363 44.761 45.100 0.039 0.000 0.916 81 G HN 0.216 nan 8.290 nan 0.000 0.550 82 K N 1.191 121.574 120.400 -0.028 0.000 2.551 82 K HA 0.347 4.667 4.320 -0.000 0.000 0.192 82 K C 1.651 178.303 176.600 0.087 0.000 1.027 82 K CA 1.177 57.379 56.287 -0.142 0.000 1.059 82 K CB -0.340 31.935 32.500 -0.375 0.000 0.831 82 K HN 1.775 nan 8.250 nan 0.000 0.508 83 G N 1.267 110.135 108.800 0.113 0.000 2.460 83 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.207 83 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.207 83 G C -0.759 174.216 174.900 0.126 0.000 1.170 83 G CA -0.825 44.367 45.100 0.155 0.000 1.151 83 G HN 0.115 nan 8.290 nan 0.000 0.575 84 I N 3.655 124.241 120.570 0.027 0.000 2.304 84 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 84 I C -1.632 174.249 176.117 -0.393 0.000 1.018 84 I CA -1.835 59.299 61.300 -0.276 0.000 1.260 84 I CB 1.932 39.726 38.000 -0.344 0.000 1.390 84 I HN 0.256 nan 8.210 nan 0.000 0.475 85 P HA 0.045 nan 4.420 nan 0.000 0.225 85 P C -1.207 175.821 177.300 -0.453 0.000 1.768 85 P CA 0.028 62.862 63.100 -0.443 0.000 0.943 85 P CB -0.350 31.091 31.700 -0.432 0.000 1.936 86 D N -0.464 119.720 120.400 -0.361 0.000 2.497 86 D HA 0.199 4.839 4.640 -0.000 0.000 0.243 86 D C 1.276 177.507 176.300 -0.115 0.000 1.039 86 D CA -1.005 52.833 54.000 -0.271 0.000 1.052 86 D CB 1.117 41.731 40.800 -0.310 0.000 1.344 86 D HN -0.216 nan 8.370 nan 0.000 0.553 87 R N -0.800 119.663 120.500 -0.061 0.000 2.228 87 R HA -0.184 4.156 4.340 -0.000 0.000 0.264 87 R C 0.613 176.946 176.300 0.054 0.000 1.179 87 R CA 0.776 56.874 56.100 -0.003 0.000 0.998 87 R CB -0.855 29.459 30.300 0.023 0.000 0.885 87 R HN 0.462 nan 8.270 nan 0.000 0.466 88 F N 1.441 121.357 119.950 -0.058 0.000 2.495 88 F HA 0.016 4.543 4.527 -0.000 0.000 0.365 88 F C 0.741 176.547 175.800 0.011 0.000 1.090 88 F CA 0.051 58.052 58.000 0.002 0.000 1.235 88 F CB 0.655 39.673 39.000 0.030 0.000 1.119 88 F HN -0.135 nan 8.300 nan 0.000 0.562 89 E N 3.305 122.989 120.200 -0.859 0.000 2.968 89 E HA 0.233 4.583 4.350 -0.000 0.000 0.202 89 E C 0.456 176.592 176.600 -0.773 0.000 0.979 89 E CA -0.390 55.627 56.400 -0.637 0.000 1.192 89 E CB 0.351 29.873 29.700 -0.296 0.000 1.059 89 E HN 0.833 nan 8.360 nan 0.000 0.470 90 G N 0.770 108.623 108.800 -1.577 0.000 2.588 90 G HA2 0.151 4.111 3.960 -0.000 0.000 0.281 90 G HA3 0.151 4.111 3.960 -0.000 0.000 0.281 90 G C -0.318 174.486 174.900 -0.160 0.000 1.236 90 G CA -0.494 44.228 45.100 -0.630 0.000 0.969 90 G HN 0.011 nan 8.290 nan 0.000 0.504 91 K N -0.700 119.710 120.400 0.017 0.000 2.412 91 K HA 0.369 4.689 4.320 -0.000 0.000 0.281 91 K C 0.017 176.668 176.600 0.084 0.000 1.027 91 K CA -0.039 56.260 56.287 0.019 0.000 0.989 91 K CB 0.514 32.997 32.500 -0.028 0.000 0.935 91 K HN 0.574 nan 8.250 nan 0.000 0.475 92 V N 0.581 120.516 119.914 0.035 0.000 3.159 92 V HA 0.689 4.809 4.120 -0.000 0.000 0.308 92 V C -1.215 174.786 176.094 -0.155 0.000 1.190 92 V CA -1.084 61.246 62.300 0.050 0.000 1.037 92 V CB 2.144 34.111 31.823 0.240 0.000 1.060 92 V HN 0.335 nan 8.190 nan 0.000 0.437 93 V N 2.434 122.310 119.914 -0.063 0.000 2.444 93 V HA 0.688 4.808 4.120 -0.000 0.000 0.294 93 V C 0.289 176.387 176.094 0.007 0.000 1.022 93 V CA 0.125 62.358 62.300 -0.112 0.000 0.850 93 V CB 1.602 33.425 31.823 -0.001 0.000 0.992 93 V HN 1.228 nan 8.190 nan 0.000 0.426 94 S N 5.454 121.123 115.700 -0.053 0.000 2.508 94 S HA 0.767 5.237 4.470 -0.000 0.000 0.284 94 S C -0.484 174.147 174.600 0.052 0.000 1.192 94 S CA -0.812 57.422 58.200 0.055 0.000 1.070 94 S CB 1.673 64.950 63.200 0.127 0.000 1.004 94 S HN 0.739 nan 8.310 nan 0.000 0.493 95 R N 0.778 121.317 120.500 0.065 0.000 2.670 95 R HA 0.483 4.823 4.340 -0.000 0.000 0.289 95 R C -1.327 174.975 176.300 0.004 0.000 0.965 95 R CA -0.761 55.365 56.100 0.043 0.000 0.899 95 R CB 1.218 31.598 30.300 0.134 0.000 1.173 95 R HN 0.631 nan 8.270 nan 0.000 0.456 96 K N 2.932 123.322 120.400 -0.017 0.000 2.423 96 K HA 0.194 4.514 4.320 -0.000 0.000 0.234 96 K C -1.279 175.290 176.600 -0.053 0.000 1.051 96 K CA -0.422 55.857 56.287 -0.014 0.000 1.021 96 K CB 0.540 33.036 32.500 -0.007 0.000 1.474 96 K HN 0.413 nan 8.250 nan 0.000 0.474 97 D N 2.521 122.830 120.400 -0.151 0.000 2.348 97 D HA 0.145 4.785 4.640 -0.000 0.000 0.253 97 D C -0.649 175.477 176.300 -0.289 0.000 1.161 97 D CA 0.093 53.868 54.000 -0.374 0.000 0.876 97 D CB 1.207 41.499 40.800 -0.846 0.000 1.160 97 D HN 0.148 nan 8.370 nan 0.000 0.459 98 V N 4.112 124.053 119.914 0.045 0.000 2.623 98 V HA 0.308 4.428 4.120 -0.000 0.000 0.304 98 V C -0.301 176.086 176.094 0.488 0.000 1.054 98 V CA -0.851 61.662 62.300 0.355 0.000 0.882 98 V CB 2.672 34.606 31.823 0.185 0.000 1.002 98 V HN 0.369 nan 8.190 nan 0.000 0.424 99 L N 4.212 125.792 121.223 0.594 0.000 2.349 99 L HA 0.654 4.994 4.340 -0.000 0.000 0.278 99 L C -0.999 176.023 176.870 0.253 0.000 0.996 99 L CA -0.323 54.724 54.840 0.344 0.000 0.825 99 L CB 1.825 43.969 42.059 0.143 0.000 1.243 99 L HN 0.716 nan 8.230 nan 0.000 0.412 100 N N 3.450 122.254 118.700 0.174 0.000 2.444 100 N HA 0.375 5.115 4.740 -0.000 0.000 0.262 100 N C -1.113 174.464 175.510 0.112 0.000 0.974 100 N CA -0.325 52.806 53.050 0.134 0.000 0.933 100 N CB 1.257 39.792 38.487 0.080 0.000 1.137 100 N HN 0.460 nan 8.380 nan 0.000 0.498 101 Q N 0.942 120.813 119.800 0.117 0.000 2.304 101 Q HA 0.283 4.623 4.340 -0.000 0.000 0.270 101 Q C -1.151 174.890 176.000 0.070 0.000 1.035 101 Q CA -0.422 55.440 55.803 0.099 0.000 0.781 101 Q CB 2.045 30.878 28.738 0.160 0.000 1.261 101 Q HN 0.496 nan 8.270 nan 0.000 0.444 102 S N 3.992 119.719 115.700 0.044 0.000 2.489 102 S HA 0.686 5.156 4.470 -0.000 0.000 0.277 102 S C -0.156 174.433 174.600 -0.018 0.000 1.230 102 S CA -0.542 57.673 58.200 0.026 0.000 1.053 102 S CB -0.006 63.209 63.200 0.025 0.000 0.955 102 S HN 0.541 nan 8.310 nan 0.000 0.488 103 I N 1.885 122.409 120.570 -0.076 0.000 2.686 103 I HA 0.661 4.831 4.170 -0.000 0.000 0.295 103 I C -0.990 174.944 176.117 -0.304 0.000 1.114 103 I CA -0.570 60.603 61.300 -0.213 0.000 1.038 103 I CB 2.361 40.155 38.000 -0.343 0.000 1.238 103 I HN 0.412 nan 8.210 nan 0.000 0.420 104 S N 5.721 121.263 115.700 -0.263 0.000 2.474 104 S HA 0.553 5.023 4.470 -0.000 0.000 0.321 104 S C -0.708 173.757 174.600 -0.225 0.000 1.080 104 S CA -0.357 57.743 58.200 -0.168 0.000 1.106 104 S CB 0.538 63.707 63.200 -0.052 0.000 0.984 104 S HN 0.436 nan 8.310 nan 0.000 0.464 105 F N 2.822 122.777 119.950 0.007 0.000 2.444 105 F HA 0.196 4.723 4.527 -0.000 0.000 0.360 105 F C 1.685 177.464 175.800 -0.034 0.000 1.106 105 F CA -0.703 57.288 58.000 -0.015 0.000 1.170 105 F CB 0.312 39.274 39.000 -0.064 0.000 1.113 105 F HN 0.438 nan 8.300 nan 0.000 0.521 106 T N 1.698 116.328 114.554 0.127 0.000 2.867 106 T HA 0.453 4.803 4.350 -0.000 0.000 0.297 106 T C 0.474 175.209 174.700 0.057 0.000 0.989 106 T CA -0.932 61.208 62.100 0.066 0.000 1.159 106 T CB 0.664 69.558 68.868 0.043 0.000 0.928 106 T HN 0.756 nan 8.240 nan 0.000 0.538 107 A N 3.090 125.926 122.820 0.026 0.000 2.455 107 A HA 0.541 4.861 4.320 -0.000 0.000 0.244 107 A C 1.864 179.449 177.584 0.001 0.000 1.099 107 A CA 0.040 52.078 52.037 0.003 0.000 0.786 107 A CB -1.213 17.782 19.000 -0.009 0.000 1.051 107 A HN 2.424 nan 8.150 nan 0.000 0.508 108 G N -1.170 107.622 108.800 -0.012 0.000 2.205 108 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.269 108 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.269 108 G C 0.231 175.127 174.900 -0.006 0.000 0.977 108 G CA 1.131 46.224 45.100 -0.013 0.000 0.652 108 G HN 0.955 nan 8.290 nan 0.000 0.539 109 Q N -0.262 119.544 119.800 0.010 0.000 2.394 109 Q HA 0.462 4.802 4.340 -0.000 0.000 0.273 109 Q C -1.665 174.368 176.000 0.055 0.000 1.089 109 Q CA -0.949 54.870 55.803 0.028 0.000 0.812 109 Q CB 1.654 30.415 28.738 0.038 0.000 1.353 109 Q HN 0.156 nan 8.270 nan 0.000 0.438 110 D N 1.977 122.431 120.400 0.089 0.000 2.359 110 D HA 0.206 4.846 4.640 -0.000 0.000 0.230 110 D C -0.802 175.680 176.300 0.303 0.000 1.118 110 D CA 0.069 54.169 54.000 0.168 0.000 0.844 110 D CB 1.190 42.131 40.800 0.235 0.000 1.059 110 D HN 0.255 nan 8.370 nan 0.000 0.493 111 T N 2.447 117.152 114.554 0.250 0.000 2.806 111 T HA 0.334 4.684 4.350 -0.000 0.000 0.290 111 T C -0.036 174.895 174.700 0.386 0.000 0.966 111 T CA -0.356 61.951 62.100 0.345 0.000 1.060 111 T CB 0.389 69.498 68.868 0.402 0.000 0.927 111 T HN 0.052 nan 8.240 nan 0.000 0.485 112 F N 2.837 122.899 119.950 0.186 0.000 2.388 112 F HA 0.513 5.040 4.527 -0.000 0.000 0.358 112 F C 0.299 176.311 175.800 0.352 0.000 1.122 112 F CA -1.569 56.582 58.000 0.252 0.000 1.056 112 F CB 0.717 39.925 39.000 0.348 0.000 1.155 112 F HN 0.351 nan 8.300 nan 0.000 0.461 113 I N 5.091 125.811 120.570 0.251 0.000 2.377 113 I HA 0.358 4.528 4.170 -0.000 0.000 0.293 113 I C -0.671 175.517 176.117 0.117 0.000 0.987 113 I CA -0.681 60.768 61.300 0.248 0.000 1.185 113 I CB 1.635 39.686 38.000 0.084 0.000 1.341 113 I HN 0.307 nan 8.210 nan 0.000 0.455 114 L N 6.606 127.935 121.223 0.176 0.000 2.325 114 L HA 0.497 4.837 4.340 -0.000 0.000 0.281 114 L C -0.509 176.450 176.870 0.148 0.000 1.004 114 L CA -0.747 54.115 54.840 0.037 0.000 0.823 114 L CB 1.958 43.953 42.059 -0.106 0.000 1.236 114 L HN 0.421 nan 8.230 nan 0.000 0.415 115 I N 3.392 123.979 120.570 0.028 0.000 2.307 115 I HA 0.491 4.661 4.170 -0.000 0.000 0.287 115 I C 0.363 176.454 176.117 -0.043 0.000 1.054 115 I CA -0.032 61.288 61.300 0.033 0.000 1.218 115 I CB 1.074 39.036 38.000 -0.064 0.000 1.398 115 I HN 0.566 nan 8.210 nan 0.000 0.475 116 A N 9.272 132.075 122.820 -0.030 0.000 2.384 116 A HA 0.809 5.128 4.320 -0.000 0.000 0.312 116 A C -2.292 175.023 177.584 -0.448 0.000 1.113 116 A CA -1.479 50.372 52.037 -0.310 0.000 0.779 116 A CB 1.436 20.172 19.000 -0.439 0.000 1.307 116 A HN 0.498 nan 8.150 nan 0.000 0.436 117 P HA 0.015 nan 4.420 nan 0.000 0.271 117 P C -0.062 176.941 177.300 -0.495 0.000 1.601 117 P CA 0.552 63.096 63.100 -0.926 0.000 0.856 117 P CB -1.156 29.925 31.700 -1.031 0.000 1.820 118 T N -1.892 112.531 114.554 -0.218 0.000 2.929 118 T HA 0.407 4.757 4.350 -0.000 0.000 0.331 118 T C -2.759 172.015 174.700 0.123 0.000 1.120 118 T CA -2.989 59.100 62.100 -0.018 0.000 0.973 118 T CB 0.308 69.284 68.868 0.180 0.000 1.036 118 T HN -0.070 nan 8.240 nan 0.000 0.502 119 P HA 0.158 nan 4.420 nan 0.000 0.261 119 P C 1.324 178.602 177.300 -0.037 0.000 1.165 119 P CA 1.495 64.541 63.100 -0.089 0.000 0.759 119 P CB 0.058 31.488 31.700 -0.451 0.000 0.772 120 G N 1.481 110.432 108.800 0.252 0.000 2.299 120 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.237 120 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.237 120 G C 0.018 175.212 174.900 0.491 0.000 1.027 120 G CA 0.118 45.452 45.100 0.389 0.000 0.619 120 G HN 0.832 nan 8.290 nan 0.000 0.513 121 V N -1.040 119.059 119.914 0.308 0.000 2.407 121 V HA 0.878 4.998 4.120 -0.000 0.000 0.291 121 V C 1.201 177.201 176.094 -0.157 0.000 1.018 121 V CA 0.171 62.466 62.300 -0.009 0.000 0.842 121 V CB 0.883 32.536 31.823 -0.282 0.000 0.996 121 V HN 1.726 nan 8.190 nan 0.000 0.426 122 A N 5.793 128.235 122.820 -0.630 0.000 1.852 122 A HA 0.040 4.360 4.320 -0.000 0.000 0.217 122 A C 0.907 178.440 177.584 -0.085 0.000 1.215 122 A CA 2.506 54.090 52.037 -0.754 0.000 0.641 122 A CB -0.769 17.855 19.000 -0.627 0.000 0.838 122 A HN 1.802 nan 8.150 nan 0.000 0.450 123 Y N -6.407 113.731 120.300 -0.271 0.000 2.715 123 Y HA 0.651 5.201 4.550 -0.000 0.000 0.331 123 Y C -1.426 174.357 175.900 -0.194 0.000 1.197 123 Y CA -2.259 55.789 58.100 -0.087 0.000 1.079 123 Y CB 0.481 38.927 38.460 -0.023 0.000 1.298 123 Y HN 0.180 nan 8.280 nan 0.000 0.477 124 W N 1.369 122.764 121.300 0.160 0.000 2.785 124 W HA 0.730 5.390 4.660 -0.000 0.000 0.333 124 W C -0.786 175.966 176.519 0.389 0.000 1.062 124 W CA -0.466 56.962 57.345 0.139 0.000 1.233 124 W CB 2.297 31.823 29.460 0.110 0.000 1.413 124 W HN 0.788 nan 8.180 nan 0.000 0.489 125 S N 1.246 117.335 115.700 0.649 0.000 2.651 125 S HA 0.993 5.463 4.470 -0.000 0.000 0.279 125 S C -0.868 173.979 174.600 0.413 0.000 1.148 125 S CA -0.605 58.002 58.200 0.679 0.000 0.837 125 S CB 2.248 65.755 63.200 0.511 0.000 1.138 125 S HN 1.312 nan 8.310 nan 0.000 0.478 126 A N 0.642 123.533 122.820 0.118 0.000 2.583 126 A HA 0.807 5.127 4.320 -0.000 0.000 0.292 126 A C -0.620 176.892 177.584 -0.120 0.000 1.045 126 A CA -0.302 51.570 52.037 -0.274 0.000 0.672 126 A CB 0.726 19.072 19.000 -1.090 0.000 1.283 126 A HN 2.061 nan 8.150 nan 0.000 0.419 127 S N -0.533 115.100 115.700 -0.113 0.000 2.634 127 S HA 0.944 5.414 4.470 -0.000 0.000 0.296 127 S C -0.262 174.282 174.600 -0.092 0.000 1.104 127 S CA -0.105 58.088 58.200 -0.012 0.000 0.920 127 S CB 1.354 64.590 63.200 0.060 0.000 1.111 127 S HN 2.334 nan 8.310 nan 0.000 0.493 128 V N -3.621 116.265 119.914 -0.045 0.000 3.206 128 V HA 0.789 4.909 4.120 -0.000 0.000 0.305 128 V C -3.180 172.892 176.094 -0.036 0.000 1.257 128 V CA -2.758 59.490 62.300 -0.086 0.000 1.057 128 V CB 1.490 33.208 31.823 -0.175 0.000 1.075 128 V HN 0.808 nan 8.190 nan 0.000 0.443 129 P HA 0.242 nan 4.420 nan 0.000 0.271 129 P C 0.099 177.373 177.300 -0.044 0.000 1.216 129 P CA 0.626 63.702 63.100 -0.039 0.000 0.771 129 P CB 0.802 32.475 31.700 -0.046 0.000 0.864 130 A N 3.125 125.927 122.820 -0.029 0.000 2.598 130 A HA 0.297 4.617 4.320 -0.000 0.000 0.239 130 A C 1.584 179.124 177.584 -0.073 0.000 1.032 130 A CA 1.054 53.069 52.037 -0.037 0.000 0.760 130 A CB -1.529 17.453 19.000 -0.031 0.000 0.946 130 A HN 0.939 nan 8.150 nan 0.000 0.512 131 G N 1.338 110.072 108.800 -0.111 0.000 2.175 131 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.244 131 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.244 131 G C 0.527 175.259 174.900 -0.280 0.000 0.982 131 G CA 1.061 46.062 45.100 -0.165 0.000 0.641 131 G HN 2.381 nan 8.290 nan 0.000 0.527 132 T N -1.977 112.395 114.554 -0.303 0.000 2.883 132 T HA 0.834 5.184 4.350 -0.000 0.000 0.284 132 T C -0.490 173.887 174.700 -0.538 0.000 1.041 132 T CA -0.959 60.923 62.100 -0.362 0.000 1.007 132 T CB 2.410 71.180 68.868 -0.164 0.000 1.220 132 T HN 0.523 nan 8.240 nan 0.000 0.552 133 F N -0.074 119.846 119.950 -0.051 0.000 2.576 133 F HA 0.598 5.125 4.527 -0.000 0.000 0.313 133 F C -2.332 173.277 175.800 -0.318 0.000 1.078 133 F CA -2.476 55.396 58.000 -0.212 0.000 0.921 133 F CB 1.651 40.684 39.000 0.055 0.000 1.232 133 F HN 0.407 nan 8.300 nan 0.000 0.459 134 P HA -0.077 nan 4.420 nan 0.000 0.271 134 P C -0.408 176.866 177.300 -0.043 0.000 1.179 134 P CA 0.598 63.498 63.100 -0.332 0.000 0.766 134 P CB 0.440 31.853 31.700 -0.479 0.000 0.789 135 T N -0.803 113.736 114.554 -0.024 0.000 2.769 135 T HA 0.272 4.622 4.350 -0.000 0.000 0.306 135 T C 1.184 175.945 174.700 0.101 0.000 1.400 135 T CA 0.106 62.252 62.100 0.076 0.000 1.007 135 T CB 0.316 69.202 68.868 0.031 0.000 1.392 135 T HN 0.265 nan 8.240 nan 0.000 0.500 136 S N 1.137 116.897 115.700 0.100 0.000 2.421 136 S HA -0.234 4.236 4.470 -0.000 0.000 0.239 136 S C 2.199 176.837 174.600 0.063 0.000 1.054 136 S CA 1.707 59.959 58.200 0.086 0.000 1.035 136 S CB -0.934 62.295 63.200 0.048 0.000 0.840 136 S HN 0.980 nan 8.310 nan 0.000 0.475 137 A N 1.366 124.203 122.820 0.028 0.000 2.119 137 A HA 0.161 4.481 4.320 -0.000 0.000 0.217 137 A C 1.286 178.857 177.584 -0.021 0.000 1.153 137 A CA 0.865 52.902 52.037 -0.000 0.000 0.692 137 A CB -0.642 18.346 19.000 -0.020 0.000 0.799 137 A HN 0.503 nan 8.150 nan 0.000 0.458 138 T N 0.518 115.052 114.554 -0.033 0.000 2.909 138 T HA 0.500 4.850 4.350 -0.000 0.000 0.289 138 T C -0.328 174.349 174.700 -0.038 0.000 1.005 138 T CA -0.020 62.006 62.100 -0.124 0.000 1.084 138 T CB 1.402 70.073 68.868 -0.328 0.000 0.975 138 T HN 0.097 nan 8.240 nan 0.000 0.509 139 T N 2.522 117.010 114.554 -0.110 0.000 2.949 139 T HA 0.438 4.788 4.350 -0.000 0.000 0.300 139 T C -0.776 173.914 174.700 -0.018 0.000 0.988 139 T CA -0.490 61.630 62.100 0.034 0.000 0.993 139 T CB 0.268 69.167 68.868 0.052 0.000 0.984 139 T HN 0.376 nan 8.240 nan 0.000 0.442 140 F N 3.240 123.284 119.950 0.156 0.000 2.396 140 F HA 0.436 4.963 4.527 -0.000 0.000 0.343 140 F C 1.060 177.071 175.800 0.351 0.000 1.104 140 F CA -0.504 57.633 58.000 0.227 0.000 1.161 140 F CB 0.975 40.142 39.000 0.280 0.000 1.146 140 F HN 0.379 nan 8.300 nan 0.000 0.522 141 N N 4.357 123.312 118.700 0.426 0.000 2.314 141 N HA 0.382 5.122 4.740 -0.000 0.000 0.304 141 N C -2.885 172.586 175.510 -0.064 0.000 1.073 141 N CA -1.488 51.682 53.050 0.200 0.000 0.822 141 N CB 2.185 40.697 38.487 0.041 0.000 1.280 141 N HN 0.204 nan 8.380 nan 0.000 0.489 142 P HA 0.259 nan 4.420 nan 0.000 0.281 142 P C -0.817 176.045 177.300 -0.731 0.000 1.249 142 P CA -0.389 62.088 63.100 -1.038 0.000 0.810 142 P CB 1.374 32.189 31.700 -1.475 0.000 1.008 143 V N 2.938 122.334 119.914 -0.864 0.000 2.419 143 V HA 0.225 4.345 4.120 -0.000 0.000 0.287 143 V C 0.497 176.256 176.094 -0.558 0.000 1.017 143 V CA -0.802 61.083 62.300 -0.691 0.000 0.844 143 V CB 0.862 32.091 31.823 -0.990 0.000 1.011 143 V HN 0.537 nan 8.190 nan 0.000 0.429 144 N N 2.478 120.962 118.700 -0.360 0.000 2.354 144 N HA 0.298 5.038 4.740 -0.000 0.000 0.246 144 N C -0.885 174.572 175.510 -0.088 0.000 1.285 144 N CA -0.233 52.709 53.050 -0.179 0.000 0.925 144 N CB 0.991 39.454 38.487 -0.039 0.000 1.174 144 N HN 0.461 nan 8.380 nan 0.000 0.478 145 Y N 0.041 120.401 120.300 0.099 0.000 2.335 145 Y HA 0.275 4.825 4.550 -0.000 0.000 0.323 145 Y C -1.618 174.359 175.900 0.129 0.000 1.224 145 Y CA -1.740 56.436 58.100 0.126 0.000 1.241 145 Y CB 0.255 38.811 38.460 0.160 0.000 1.235 145 Y HN 0.358 nan 8.280 nan 0.000 0.492 146 P HA 0.038 nan 4.420 nan 0.000 0.266 146 P C 0.384 177.789 177.300 0.174 0.000 1.186 146 P CA 1.738 64.947 63.100 0.181 0.000 0.767 146 P CB 0.388 32.170 31.700 0.138 0.000 0.820 147 G N 1.806 110.690 108.800 0.139 0.000 2.155 147 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.257 147 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.257 147 G C 0.778 175.769 174.900 0.151 0.000 0.983 147 G CA 0.329 45.494 45.100 0.108 0.000 0.676 147 G HN 0.551 nan 8.290 nan 0.000 0.528 148 F N 2.083 122.102 119.950 0.116 0.000 2.111 148 F HA -0.260 4.267 4.527 -0.000 0.000 0.300 148 F C 2.785 178.697 175.800 0.187 0.000 1.088 148 F CA 3.263 61.384 58.000 0.201 0.000 1.243 148 F CB -0.273 38.806 39.000 0.132 0.000 0.996 148 F HN 0.349 nan 8.300 nan 0.000 0.483 149 T N -2.295 112.486 114.554 0.377 0.000 2.904 149 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 149 T C 2.149 176.874 174.700 0.041 0.000 1.059 149 T CA 1.012 63.255 62.100 0.238 0.000 1.137 149 T CB -0.937 68.051 68.868 0.200 0.000 0.879 149 T HN 0.452 nan 8.240 nan 0.000 0.467 150 S N 1.195 116.889 115.700 -0.010 0.000 2.423 150 S HA 0.035 4.505 4.470 -0.000 0.000 0.231 150 S C 2.066 176.542 174.600 -0.207 0.000 1.014 150 S CA 0.548 58.703 58.200 -0.076 0.000 0.965 150 S CB -0.502 62.663 63.200 -0.058 0.000 0.785 150 S HN 0.313 nan 8.310 nan 0.000 0.495 151 M N -0.227 119.152 119.600 -0.368 0.000 2.556 151 M HA 0.328 4.808 4.480 -0.000 0.000 0.264 151 M C 0.323 176.024 176.300 -1.000 0.000 1.163 151 M CA 0.890 55.700 55.300 -0.816 0.000 1.186 151 M CB -0.491 31.368 32.600 -1.235 0.000 1.321 151 M HN 0.369 nan 8.290 nan 0.000 0.485 152 F N 0.593 120.300 119.950 -0.405 0.000 2.850 152 F HA 0.493 5.020 4.527 -0.000 0.000 0.329 152 F C 1.245 176.962 175.800 -0.138 0.000 1.182 152 F CA -0.251 57.533 58.000 -0.360 0.000 1.270 152 F CB -0.319 38.285 39.000 -0.659 0.000 0.979 152 F HN 0.289 nan 8.300 nan 0.000 0.506 153 G N 1.222 110.049 108.800 0.045 0.000 2.749 153 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.242 153 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.242 153 G C 0.798 175.798 174.900 0.166 0.000 1.364 153 G CA 0.257 45.411 45.100 0.091 0.000 0.888 153 G HN 0.370 nan 8.290 nan 0.000 0.566 154 T N -2.670 111.956 114.554 0.121 0.000 2.990 154 T HA 0.423 4.773 4.350 -0.000 0.000 0.249 154 T C 1.462 176.224 174.700 0.103 0.000 1.039 154 T CA 1.673 63.842 62.100 0.114 0.000 1.036 154 T CB 0.026 68.939 68.868 0.074 0.000 0.994 154 T HN 1.746 nan 8.240 nan 0.000 0.489 155 T N 0.516 115.127 114.554 0.096 0.000 2.910 155 T HA 0.480 4.830 4.350 -0.000 0.000 0.279 155 T C 1.316 176.080 174.700 0.106 0.000 0.989 155 T CA 0.011 62.162 62.100 0.084 0.000 0.968 155 T CB 1.584 70.491 68.868 0.065 0.000 1.135 155 T HN 0.126 nan 8.240 nan 0.000 0.562 156 S N -1.148 114.608 115.700 0.093 0.000 2.575 156 S HA 0.095 4.565 4.470 -0.000 0.000 0.215 156 S C 1.290 175.948 174.600 0.095 0.000 0.966 156 S CA 0.348 58.610 58.200 0.104 0.000 0.911 156 S CB -0.817 62.438 63.200 0.091 0.000 0.780 156 S HN 0.995 nan 8.310 nan 0.000 0.514 157 T N -2.109 112.495 114.554 0.082 0.000 3.174 157 T HA 0.389 4.739 4.350 -0.000 0.000 0.269 157 T C 0.474 175.216 174.700 0.071 0.000 1.017 157 T CA -0.399 61.745 62.100 0.073 0.000 0.899 157 T CB 0.169 69.073 68.868 0.059 0.000 1.077 157 T HN 0.152 nan 8.240 nan 0.000 0.552 158 S N 0.681 116.432 115.700 0.083 0.000 2.711 158 S HA 0.348 4.818 4.470 -0.000 0.000 0.247 158 S C 1.290 175.948 174.600 0.095 0.000 1.079 158 S CA -0.597 57.648 58.200 0.075 0.000 1.050 158 S CB 0.254 63.495 63.200 0.067 0.000 0.885 158 S HN 0.205 nan 8.310 nan 0.000 0.498 159 R N 1.936 122.507 120.500 0.117 0.000 2.066 159 R HA 0.069 4.409 4.340 -0.000 0.000 0.224 159 R C 2.028 178.429 176.300 0.168 0.000 1.122 159 R CA 1.314 57.516 56.100 0.171 0.000 0.974 159 R CB -0.562 29.820 30.300 0.136 0.000 0.871 159 R HN 0.397 nan 8.270 nan 0.000 0.435 160 S N 0.149 115.916 115.700 0.113 0.000 2.906 160 S HA 0.040 4.510 4.470 -0.000 0.000 0.234 160 S C 0.477 175.098 174.600 0.035 0.000 0.973 160 S CA 0.272 58.524 58.200 0.087 0.000 1.036 160 S CB -0.000 63.251 63.200 0.084 0.000 0.798 160 S HN 0.103 nan 8.310 nan 0.000 0.498 161 D N 1.192 121.600 120.400 0.013 0.000 2.249 161 D HA 0.039 4.679 4.640 -0.000 0.000 0.205 161 D C 2.264 178.530 176.300 -0.057 0.000 0.962 161 D CA 0.873 54.863 54.000 -0.018 0.000 0.860 161 D CB 0.203 40.993 40.800 -0.015 0.000 0.955 161 D HN 0.399 nan 8.370 nan 0.000 0.505 162 Q N -0.556 119.177 119.800 -0.111 0.000 2.511 162 Q HA 0.169 4.509 4.340 -0.000 0.000 0.236 162 Q C 0.174 176.097 176.000 -0.129 0.000 0.893 162 Q CA 0.350 56.067 55.803 -0.144 0.000 0.947 162 Q CB 1.506 30.099 28.738 -0.242 0.000 1.110 162 Q HN 0.208 nan 8.270 nan 0.000 0.591 163 V N -0.436 119.387 119.914 -0.152 0.000 2.531 163 V HA 0.430 4.550 4.120 -0.000 0.000 0.301 163 V C 0.910 177.036 176.094 0.053 0.000 1.034 163 V CA -0.101 62.160 62.300 -0.065 0.000 0.865 163 V CB 1.712 33.428 31.823 -0.179 0.000 0.995 163 V HN 0.189 nan 8.190 nan 0.000 0.424 164 S N 3.237 118.979 115.700 0.070 0.000 2.461 164 S HA 0.168 4.638 4.470 -0.000 0.000 0.228 164 S C 0.790 175.482 174.600 0.153 0.000 1.005 164 S CA 0.692 58.945 58.200 0.089 0.000 0.942 164 S CB -0.391 62.835 63.200 0.043 0.000 0.776 164 S HN 1.912 nan 8.310 nan 0.000 0.514 165 S N -0.461 115.356 115.700 0.196 0.000 2.655 165 S HA 0.735 5.205 4.470 -0.000 0.000 0.266 165 S C -1.013 173.848 174.600 0.436 0.000 1.149 165 S CA -0.887 57.495 58.200 0.304 0.000 0.818 165 S CB 0.875 64.109 63.200 0.056 0.000 1.130 165 S HN 0.993 nan 8.310 nan 0.000 0.476 166 F N -1.534 118.530 119.950 0.190 0.000 2.817 166 F HA 0.903 5.430 4.527 -0.000 0.000 0.317 166 F C -1.453 174.492 175.800 0.241 0.000 1.168 166 F CA -1.247 56.843 58.000 0.150 0.000 0.911 166 F CB 1.256 40.226 39.000 -0.050 0.000 1.337 166 F HN 1.017 nan 8.300 nan 0.000 0.464 167 R N 0.733 121.148 120.500 -0.142 0.000 2.561 167 R HA 0.461 4.801 4.340 -0.000 0.000 0.266 167 R C -2.559 173.709 176.300 -0.055 0.000 1.091 167 R CA -0.916 55.058 56.100 -0.211 0.000 0.927 167 R CB 1.244 31.356 30.300 -0.313 0.000 1.240 167 R HN 0.811 nan 8.270 nan 0.000 0.449 168 Y N 1.048 121.327 120.300 -0.035 0.000 2.299 168 Y HA 0.432 4.982 4.550 -0.000 0.000 0.326 168 Y C 1.147 177.094 175.900 0.078 0.000 1.164 168 Y CA 0.577 58.690 58.100 0.020 0.000 1.234 168 Y CB 1.993 40.454 38.460 0.001 0.000 1.219 168 Y HN 0.915 nan 8.280 nan 0.000 0.497 169 A N 1.781 124.752 122.820 0.251 0.000 1.944 169 A HA 0.207 4.527 4.320 -0.000 0.000 0.207 169 A C 0.539 178.201 177.584 0.130 0.000 1.265 169 A CA 0.862 53.056 52.037 0.263 0.000 0.712 169 A CB -0.222 18.877 19.000 0.165 0.000 0.915 169 A HN 0.589 nan 8.150 nan 0.000 0.470 170 S N -1.950 113.807 115.700 0.096 0.000 2.661 170 S HA 0.774 5.244 4.470 -0.000 0.000 0.285 170 S C -0.813 173.814 174.600 0.044 0.000 1.138 170 S CA -0.542 57.664 58.200 0.009 0.000 0.855 170 S CB 1.558 64.729 63.200 -0.049 0.000 1.136 170 S HN 0.434 nan 8.310 nan 0.000 0.484 171 M N 2.371 121.918 119.600 -0.087 0.000 2.265 171 M HA 0.440 4.920 4.480 -0.000 0.000 0.251 171 M C -2.218 173.881 176.300 -0.335 0.000 1.005 171 M CA -0.176 55.038 55.300 -0.144 0.000 0.998 171 M CB 1.375 33.887 32.600 -0.146 0.000 2.070 171 M HN 0.863 nan 8.290 nan 0.000 0.476 172 N N 2.371 120.708 118.700 -0.604 0.000 2.321 172 N HA 0.772 5.512 4.740 -0.000 0.000 0.290 172 N C -1.931 173.005 175.510 -0.957 0.000 1.212 172 N CA -0.575 51.915 53.050 -0.933 0.000 0.767 172 N CB 3.214 40.873 38.487 -1.380 0.000 1.494 172 N HN 0.446 nan 8.380 nan 0.000 0.479 173 V N -0.430 119.021 119.914 -0.772 0.000 2.932 173 V HA 0.870 4.990 4.120 -0.000 0.000 0.307 173 V C -0.914 175.050 176.094 -0.217 0.000 1.147 173 V CA -0.343 61.710 62.300 -0.411 0.000 0.951 173 V CB 1.866 33.522 31.823 -0.277 0.000 1.031 173 V HN 0.785 nan 8.190 nan 0.000 0.426 174 G N 5.114 113.983 108.800 0.114 0.000 2.620 174 G HA2 0.751 4.711 3.960 -0.000 0.000 0.301 174 G HA3 0.751 4.711 3.960 -0.000 0.000 0.301 174 G C -1.725 173.169 174.900 -0.010 0.000 1.347 174 G CA -0.579 44.614 45.100 0.155 0.000 0.971 174 G HN 0.781 nan 8.290 nan 0.000 0.488 175 I N 1.232 121.625 120.570 -0.295 0.000 2.439 175 I HA 0.267 4.437 4.170 -0.000 0.000 0.283 175 I C -1.311 174.587 176.117 -0.365 0.000 1.023 175 I CA -0.689 60.524 61.300 -0.145 0.000 1.100 175 I CB 1.861 39.824 38.000 -0.062 0.000 1.238 175 I HN 0.435 nan 8.210 nan 0.000 0.445 176 Y N 7.500 127.816 120.300 0.027 0.000 2.587 176 Y HA 0.320 4.870 4.550 -0.000 0.000 0.328 176 Y C -2.061 173.815 175.900 -0.039 0.000 0.980 176 Y CA -2.791 55.299 58.100 -0.017 0.000 1.272 176 Y CB 0.737 39.207 38.460 0.017 0.000 1.094 176 Y HN 0.338 nan 8.280 nan 0.000 0.503 177 P HA -0.040 nan 4.420 nan 0.000 0.264 177 P C 0.586 177.921 177.300 0.057 0.000 1.193 177 P CA 0.271 63.320 63.100 -0.085 0.000 0.763 177 P CB 1.263 32.678 31.700 -0.476 0.000 0.810 178 T N -1.551 113.095 114.554 0.153 0.000 3.092 178 T HA 0.148 4.498 4.350 -0.000 0.000 0.258 178 T C 0.711 175.505 174.700 0.156 0.000 1.031 178 T CA -0.182 61.998 62.100 0.134 0.000 0.925 178 T CB -0.215 68.730 68.868 0.127 0.000 1.036 178 T HN 0.213 nan 8.240 nan 0.000 0.544 179 S N 3.330 119.163 115.700 0.222 0.000 2.614 179 S HA 0.432 4.902 4.470 -0.000 0.000 0.265 179 S C 0.563 175.284 174.600 0.202 0.000 1.303 179 S CA -0.782 57.567 58.200 0.249 0.000 1.000 179 S CB 0.471 63.910 63.200 0.397 0.000 0.935 179 S HN 0.829 nan 8.310 nan 0.000 0.551 180 N N 0.297 119.124 118.700 0.212 0.000 2.418 180 N HA 0.180 4.920 4.740 -0.000 0.000 0.283 180 N C 0.143 175.832 175.510 0.299 0.000 1.267 180 N CA -0.587 52.574 53.050 0.185 0.000 0.975 180 N CB -0.051 38.519 38.487 0.137 0.000 1.167 180 N HN 0.484 nan 8.380 nan 0.000 0.581 181 L N -0.979 120.398 121.223 0.257 0.000 2.660 181 L HA 0.171 4.511 4.340 -0.000 0.000 0.238 181 L C 1.061 178.140 176.870 0.348 0.000 1.161 181 L CA 0.367 55.438 54.840 0.385 0.000 0.937 181 L CB -0.812 41.389 42.059 0.236 0.000 1.122 181 L HN 0.751 nan 8.230 nan 0.000 0.435 182 M N -2.995 116.727 119.600 0.204 0.000 2.180 182 M HA 0.060 4.540 4.480 -0.000 0.000 0.289 182 M C 1.764 178.025 176.300 -0.066 0.000 1.089 182 M CA 0.185 55.491 55.300 0.010 0.000 1.120 182 M CB 0.084 32.697 32.600 0.021 0.000 1.864 182 M HN 0.024 nan 8.290 nan 0.000 0.636 183 Q N 1.866 121.698 119.800 0.054 0.000 2.172 183 Q HA 0.083 4.423 4.340 -0.000 0.000 0.200 183 Q C 0.728 176.731 176.000 0.006 0.000 0.964 183 Q CA 0.714 56.537 55.803 0.033 0.000 0.855 183 Q CB -0.798 27.994 28.738 0.091 0.000 0.918 183 Q HN 0.653 nan 8.270 nan 0.000 0.444 184 F N 0.834 120.817 119.950 0.055 0.000 2.390 184 F HA 0.673 5.200 4.527 -0.000 0.000 0.307 184 F C -0.182 175.630 175.800 0.020 0.000 1.227 184 F CA -0.494 57.528 58.000 0.037 0.000 1.179 184 F CB 0.677 39.787 39.000 0.183 0.000 1.280 184 F HN 0.104 nan 8.300 nan 0.000 0.548 185 A N 0.348 123.110 122.820 -0.096 0.000 2.550 185 A HA 0.638 4.958 4.320 -0.000 0.000 0.295 185 A C -0.308 177.320 177.584 0.073 0.000 1.001 185 A CA -0.175 51.768 52.037 -0.157 0.000 0.660 185 A CB 0.276 19.137 19.000 -0.231 0.000 1.308 185 A HN 2.636 nan 8.150 nan 0.000 0.426 186 G N -0.551 108.309 108.800 0.100 0.000 2.378 186 G HA2 0.594 4.554 3.960 -0.000 0.000 0.198 186 G HA3 0.594 4.554 3.960 -0.000 0.000 0.198 186 G C -0.046 174.941 174.900 0.145 0.000 1.223 186 G CA 0.388 45.532 45.100 0.074 0.000 1.088 186 G HN 2.947 nan 8.290 nan 0.000 0.530 187 S N -1.371 114.387 115.700 0.097 0.000 2.565 187 S HA 0.768 5.238 4.470 -0.000 0.000 0.269 187 S C -1.009 173.618 174.600 0.045 0.000 1.153 187 S CA -0.591 57.653 58.200 0.074 0.000 0.835 187 S CB 1.822 65.025 63.200 0.006 0.000 1.122 187 S HN 1.282 nan 8.310 nan 0.000 0.462 188 I N 1.646 122.213 120.570 -0.004 0.000 2.433 188 I HA 0.510 4.680 4.170 -0.000 0.000 0.292 188 I C -0.619 175.456 176.117 -0.069 0.000 1.001 188 I CA -0.481 60.808 61.300 -0.019 0.000 1.119 188 I CB 2.220 40.228 38.000 0.014 0.000 1.289 188 I HN 0.672 nan 8.210 nan 0.000 0.438 189 T N 5.352 119.914 114.554 0.013 0.000 2.881 189 T HA 0.559 4.909 4.350 -0.000 0.000 0.290 189 T C -0.468 174.376 174.700 0.240 0.000 1.000 189 T CA -0.459 61.701 62.100 0.099 0.000 0.978 189 T CB 2.193 71.174 68.868 0.188 0.000 0.997 189 T HN 0.209 nan 8.240 nan 0.000 0.443 190 V N 3.797 123.925 119.914 0.356 0.000 2.680 190 V HA 0.856 4.976 4.120 -0.000 0.000 0.309 190 V C -0.937 175.421 176.094 0.439 0.000 1.052 190 V CA -1.000 61.471 62.300 0.286 0.000 0.908 190 V CB 1.581 33.529 31.823 0.208 0.000 1.001 190 V HN 1.035 nan 8.190 nan 0.000 0.431 191 W N 2.542 123.854 121.300 0.021 0.000 3.025 191 W HA 0.835 5.495 4.660 -0.000 0.000 0.343 191 W C -1.458 175.058 176.519 -0.005 0.000 1.246 191 W CA -1.136 56.217 57.345 0.012 0.000 1.178 191 W CB 1.424 30.890 29.460 0.010 0.000 1.463 191 W HN 0.322 nan 8.180 nan 0.000 0.578 192 K N 1.354 121.897 120.400 0.239 0.000 2.259 192 K HA 0.693 5.013 4.320 -0.000 0.000 0.252 192 K C -1.503 175.170 176.600 0.123 0.000 0.936 192 K CA -0.632 55.701 56.287 0.078 0.000 0.810 192 K CB 1.997 34.519 32.500 0.036 0.000 1.143 192 K HN 0.538 nan 8.250 nan 0.000 0.427 193 C N 3.350 122.681 119.300 0.051 0.000 2.369 193 C HA 0.364 4.824 4.460 -0.000 0.000 0.322 193 C C -2.054 172.969 174.990 0.055 0.000 1.258 193 C CA -1.631 57.434 59.018 0.078 0.000 1.487 193 C CB 1.299 29.086 27.740 0.078 0.000 2.165 193 C HN 0.658 nan 8.230 nan 0.000 0.483 194 P HA 0.042 nan 4.420 nan 0.000 0.238 194 P C -0.187 177.140 177.300 0.044 0.000 1.714 194 P CA 0.406 63.531 63.100 0.042 0.000 0.908 194 P CB -0.230 31.488 31.700 0.029 0.000 1.893 195 V N 2.052 122.013 119.914 0.078 0.000 2.470 195 V HA 0.088 4.208 4.120 -0.000 0.000 0.276 195 V C 0.903 177.054 176.094 0.095 0.000 1.040 195 V CA 0.376 62.708 62.300 0.053 0.000 1.008 195 V CB 0.184 32.081 31.823 0.124 0.000 0.990 195 V HN 0.249 nan 8.190 nan 0.000 0.477 196 K N 4.225 124.566 120.400 -0.098 0.000 2.375 196 K HA 0.556 4.876 4.320 -0.000 0.000 0.249 196 K C -1.021 175.342 176.600 -0.395 0.000 0.942 196 K CA -1.092 55.122 56.287 -0.122 0.000 0.806 196 K CB 2.716 35.198 32.500 -0.029 0.000 1.227 196 K HN 0.459 nan 8.250 nan 0.000 0.430 197 L N 2.146 123.091 121.223 -0.464 0.000 2.334 197 L HA 0.187 4.527 4.340 -0.000 0.000 0.286 197 L C 0.194 176.972 176.870 -0.153 0.000 1.108 197 L CA 0.492 55.066 54.840 -0.443 0.000 0.875 197 L CB 0.533 42.341 42.059 -0.417 0.000 1.246 197 L HN 0.634 nan 8.230 nan 0.000 0.439 198 S N 2.511 118.132 115.700 -0.132 0.000 2.337 198 S HA 0.729 5.199 4.470 -0.000 0.000 0.258 198 S C 0.029 174.626 174.600 -0.005 0.000 1.178 198 S CA 0.223 58.393 58.200 -0.050 0.000 1.023 198 S CB 0.756 63.916 63.200 -0.065 0.000 1.136 198 S HN 0.812 nan 8.310 nan 0.000 0.458 199 T N -1.143 113.396 114.554 -0.025 0.000 2.982 199 T HA 0.610 4.960 4.350 -0.000 0.000 0.321 199 T C -1.259 173.416 174.700 -0.043 0.000 1.229 199 T CA -0.662 61.415 62.100 -0.038 0.000 1.044 199 T CB 0.983 69.810 68.868 -0.069 0.000 1.184 199 T HN 0.526 nan 8.240 nan 0.000 0.477 200 V N 2.332 122.224 119.914 -0.038 0.000 2.667 200 V HA 0.769 4.889 4.120 -0.000 0.000 0.308 200 V C -0.847 175.194 176.094 -0.089 0.000 1.048 200 V CA -0.654 61.642 62.300 -0.006 0.000 0.928 200 V CB 1.760 33.640 31.823 0.094 0.000 1.004 200 V HN 1.190 nan 8.190 nan 0.000 0.444 201 Q N 5.695 125.453 119.800 -0.071 0.000 2.327 201 Q HA 0.633 4.973 4.340 -0.000 0.000 0.270 201 Q C -1.701 174.248 176.000 -0.085 0.000 1.022 201 Q CA -0.609 55.088 55.803 -0.177 0.000 0.773 201 Q CB 1.541 30.213 28.738 -0.110 0.000 1.251 201 Q HN 0.758 nan 8.270 nan 0.000 0.457 202 F N 1.730 121.664 119.950 -0.027 0.000 2.626 202 F HA 0.867 5.394 4.527 -0.000 0.000 0.311 202 F C -2.913 172.875 175.800 -0.019 0.000 1.088 202 F CA -2.556 55.431 58.000 -0.022 0.000 0.949 202 F CB 1.503 40.491 39.000 -0.021 0.000 1.322 202 F HN 0.269 nan 8.300 nan 0.000 0.461 203 P HA 0.502 nan 4.420 nan 0.000 0.296 203 P C -1.434 175.995 177.300 0.215 0.000 1.310 203 P CA -0.618 62.561 63.100 0.132 0.000 0.900 203 P CB 2.452 34.196 31.700 0.074 0.000 1.111 204 V N -0.821 119.184 119.914 0.152 0.000 2.656 204 V HA 0.797 4.917 4.120 -0.000 0.000 0.307 204 V C 0.236 176.371 176.094 0.069 0.000 1.051 204 V CA -1.271 61.108 62.300 0.132 0.000 0.893 204 V CB 1.421 33.338 31.823 0.155 0.000 0.999 204 V HN 0.593 nan 8.190 nan 0.000 0.426 205 A N 3.440 126.290 122.820 0.050 0.000 3.056 205 A HA 0.590 4.910 4.320 -0.000 0.000 0.274 205 A C 0.863 178.462 177.584 0.026 0.000 1.661 205 A CA 0.291 52.347 52.037 0.031 0.000 1.363 205 A CB -1.302 17.712 19.000 0.023 0.000 1.139 205 A HN 1.283 nan 8.150 nan 0.000 0.598 206 T N -1.792 112.779 114.554 0.027 0.000 2.814 206 T HA 0.484 4.834 4.350 -0.000 0.000 0.284 206 T C -0.494 174.215 174.700 0.015 0.000 0.998 206 T CA -0.555 61.558 62.100 0.022 0.000 0.935 206 T CB 1.029 69.910 68.868 0.023 0.000 1.167 206 T HN 0.250 nan 8.240 nan 0.000 0.545 207 D N 1.760 122.167 120.400 0.012 0.000 2.440 207 D HA 0.484 5.124 4.640 -0.000 0.000 0.239 207 D C -1.737 174.567 176.300 0.008 0.000 1.084 207 D CA -1.473 52.532 54.000 0.009 0.000 0.843 207 D CB 0.729 41.534 40.800 0.008 0.000 1.097 207 D HN 0.499 nan 8.370 nan 0.000 0.531 208 P HA 0.497 nan 4.420 nan 0.000 0.293 208 P C -0.802 176.503 177.300 0.008 0.000 1.304 208 P CA -0.740 62.364 63.100 0.006 0.000 0.767 208 P CB 0.459 32.161 31.700 0.004 0.000 1.247 209 A N 0.469 123.294 122.820 0.008 0.000 2.520 209 A HA 0.481 4.801 4.320 -0.000 0.000 0.245 209 A C 0.734 178.322 177.584 0.007 0.000 1.072 209 A CA 0.384 52.427 52.037 0.011 0.000 0.761 209 A CB -0.803 18.204 19.000 0.011 0.000 1.004 209 A HN 0.721 nan 8.150 nan 0.000 0.499 210 T N -0.629 113.931 114.554 0.010 0.000 2.888 210 T HA 0.737 5.087 4.350 -0.000 0.000 0.288 210 T C -0.162 174.532 174.700 -0.010 0.000 1.063 210 T CA -0.534 61.564 62.100 -0.003 0.000 1.010 210 T CB 1.648 70.513 68.868 -0.006 0.000 1.214 210 T HN 0.663 nan 8.240 nan 0.000 0.533 211 S N -0.026 115.648 115.700 -0.044 0.000 2.500 211 S HA 0.718 5.188 4.470 -0.000 0.000 0.301 211 S C -0.607 173.889 174.600 -0.173 0.000 1.092 211 S CA -0.583 57.564 58.200 -0.089 0.000 1.030 211 S CB 1.324 64.473 63.200 -0.085 0.000 1.031 211 S HN 0.777 nan 8.310 nan 0.000 0.483 212 S N 2.203 117.694 115.700 -0.348 0.000 2.593 212 S HA 0.770 5.240 4.470 -0.000 0.000 0.297 212 S C -1.297 172.939 174.600 -0.607 0.000 1.112 212 S CA -0.524 57.358 58.200 -0.530 0.000 1.043 212 S CB 1.160 63.856 63.200 -0.841 0.000 1.054 212 S HN 0.594 nan 8.310 nan 0.000 0.516 213 L N 3.722 124.689 121.223 -0.428 0.000 2.482 213 L HA 0.689 5.029 4.340 -0.000 0.000 0.269 213 L C -1.310 175.396 176.870 -0.272 0.000 0.967 213 L CA -0.290 54.354 54.840 -0.326 0.000 0.851 213 L CB 1.404 43.331 42.059 -0.221 0.000 1.242 213 L HN 0.498 nan 8.230 nan 0.000 0.404 214 V N 0.019 119.797 119.914 -0.228 0.000 3.159 214 V HA 0.579 4.699 4.120 -0.000 0.000 0.308 214 V C -0.261 175.757 176.094 -0.127 0.000 1.190 214 V CA -1.078 61.114 62.300 -0.179 0.000 1.037 214 V CB 1.617 33.416 31.823 -0.041 0.000 1.060 214 V HN 0.604 nan 8.190 nan 0.000 0.437 215 H N 1.278 120.334 119.070 -0.022 0.000 2.972 215 H HA 0.464 5.019 4.556 -0.000 0.000 0.343 215 H C 0.270 175.560 175.328 -0.064 0.000 1.054 215 H CA 1.411 57.431 56.048 -0.045 0.000 1.412 215 H CB 1.112 30.852 29.762 -0.036 0.000 1.385 215 H HN 0.986 nan 8.280 nan 0.000 0.600 216 T N 3.735 118.305 114.554 0.026 0.000 3.395 216 T HA 0.280 4.630 4.350 -0.000 0.000 0.330 216 T C -0.633 173.955 174.700 -0.186 0.000 1.076 216 T CA -0.834 61.222 62.100 -0.073 0.000 1.070 216 T CB 0.181 69.023 68.868 -0.044 0.000 1.119 216 T HN 0.372 nan 8.240 nan 0.000 0.462 217 L N 4.910 125.949 121.223 -0.308 0.000 2.462 217 L HA 0.488 4.828 4.340 -0.000 0.000 0.272 217 L C 0.679 177.348 176.870 -0.336 0.000 1.166 217 L CA -0.636 53.923 54.840 -0.467 0.000 0.880 217 L CB 0.803 42.476 42.059 -0.644 0.000 1.142 217 L HN 0.581 nan 8.230 nan 0.000 0.473 218 V N 0.026 119.768 119.914 -0.286 0.000 2.472 218 V HA 0.848 4.968 4.120 -0.000 0.000 0.290 218 V C 0.775 176.769 176.094 -0.166 0.000 1.037 218 V CA 0.038 62.224 62.300 -0.190 0.000 0.908 218 V CB 1.070 32.815 31.823 -0.130 0.000 0.985 218 V HN 0.986 nan 8.190 nan 0.000 0.454 219 G N 2.881 111.601 108.800 -0.132 0.000 2.142 219 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.225 219 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.225 219 G C 0.183 175.034 174.900 -0.082 0.000 1.015 219 G CA 0.305 45.355 45.100 -0.084 0.000 0.716 219 G HN 0.926 nan 8.290 nan 0.000 0.508 220 L N -0.077 121.045 121.223 -0.168 0.000 2.395 220 L HA 0.099 4.439 4.340 -0.000 0.000 0.218 220 L C 2.213 179.076 176.870 -0.011 0.000 1.130 220 L CA 0.860 55.593 54.840 -0.179 0.000 0.826 220 L CB -0.120 41.583 42.059 -0.595 0.000 0.941 220 L HN 0.176 nan 8.230 nan 0.000 0.451 221 D N 0.230 120.608 120.400 -0.037 0.000 2.389 221 D HA -0.136 4.504 4.640 -0.000 0.000 0.221 221 D C 1.870 178.221 176.300 0.084 0.000 0.974 221 D CA 1.217 55.236 54.000 0.031 0.000 0.923 221 D CB 0.201 40.996 40.800 -0.009 0.000 0.892 221 D HN 0.448 nan 8.370 nan 0.000 0.518 222 G N -0.006 108.861 108.800 0.113 0.000 2.683 222 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.213 222 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.213 222 G C 1.721 176.826 174.900 0.342 0.000 1.142 222 G CA -0.083 45.120 45.100 0.172 0.000 0.793 222 G HN 0.193 nan 8.290 nan 0.000 0.534 223 V N 1.187 121.310 119.914 0.349 0.000 2.809 223 V HA 0.021 4.141 4.120 -0.000 0.000 0.256 223 V C 2.396 178.765 176.094 0.457 0.000 1.080 223 V CA 0.714 63.298 62.300 0.474 0.000 1.102 223 V CB -0.286 31.820 31.823 0.472 0.000 0.705 223 V HN 0.352 nan 8.190 nan 0.000 0.475 224 L N 0.282 121.645 121.223 0.234 0.000 2.675 224 L HA 0.298 4.638 4.340 -0.000 0.000 0.238 224 L C 0.683 177.193 176.870 -0.601 0.000 1.155 224 L CA 0.503 55.340 54.840 -0.004 0.000 0.881 224 L CB -0.649 41.464 42.059 0.089 0.000 1.008 224 L HN 0.430 nan 8.230 nan 0.000 0.443 225 A N -1.200 121.210 122.820 -0.683 0.000 2.597 225 A HA 0.536 4.856 4.320 -0.000 0.000 0.292 225 A C -1.012 176.023 177.584 -0.915 0.000 1.057 225 A CA -0.550 50.837 52.037 -1.084 0.000 0.674 225 A CB 1.047 19.729 19.000 -0.531 0.000 1.278 225 A HN -0.230 nan 8.150 nan 0.000 0.416 226 V N 1.979 121.319 119.914 -0.957 0.000 2.427 226 V HA 0.473 4.593 4.120 -0.000 0.000 0.268 226 V C 1.393 176.839 176.094 -1.078 0.000 1.046 226 V CA 0.358 61.730 62.300 -1.547 0.000 0.970 226 V CB 0.477 31.790 31.823 -0.850 0.000 1.001 226 V HN 1.313 nan 8.190 nan 0.000 0.476 227 G N 6.025 113.990 108.800 -1.391 0.000 2.630 227 G HA2 0.188 4.148 3.960 -0.000 0.000 0.236 227 G HA3 0.188 4.148 3.960 -0.000 0.000 0.236 227 G C -1.570 173.141 174.900 -0.314 0.000 1.248 227 G CA -0.586 44.175 45.100 -0.564 0.000 0.844 227 G HN 0.631 nan 8.290 nan 0.000 0.588 228 P HA 0.027 nan 4.420 nan 0.000 0.220 228 P C 0.170 177.445 177.300 -0.042 0.000 1.152 228 P CA 0.713 63.755 63.100 -0.098 0.000 0.812 228 P CB 0.355 32.013 31.700 -0.070 0.000 0.792 229 D N 0.891 121.286 120.400 -0.009 0.000 2.441 229 D HA 0.172 4.812 4.640 -0.000 0.000 0.221 229 D C 0.057 176.404 176.300 0.079 0.000 1.156 229 D CA 0.198 54.218 54.000 0.033 0.000 0.896 229 D CB -0.398 40.425 40.800 0.038 0.000 1.028 229 D HN 0.315 nan 8.370 nan 0.000 0.509 230 N N 0.095 118.847 118.700 0.088 0.000 2.610 230 N HA 0.511 5.251 4.740 -0.000 0.000 0.264 230 N C -1.664 173.970 175.510 0.206 0.000 1.348 230 N CA -0.967 52.183 53.050 0.166 0.000 0.819 230 N CB 1.322 39.864 38.487 0.091 0.000 1.521 230 N HN 0.061 nan 8.380 nan 0.000 0.497 231 F N 0.232 120.229 119.950 0.078 0.000 2.508 231 F HA 0.817 5.344 4.527 -0.000 0.000 0.325 231 F C -0.812 175.021 175.800 0.056 0.000 1.090 231 F CA -0.473 57.556 58.000 0.048 0.000 0.945 231 F CB 2.068 41.086 39.000 0.031 0.000 1.156 231 F HN 0.591 nan 8.300 nan 0.000 0.463 232 S N 4.242 119.432 115.700 -0.851 0.000 2.566 232 S HA 0.612 5.082 4.470 -0.000 0.000 0.273 232 S C -1.608 172.536 174.600 -0.760 0.000 1.157 232 S CA -0.440 57.336 58.200 -0.707 0.000 0.938 232 S CB 1.097 64.139 63.200 -0.263 0.000 1.087 232 S HN 0.790 nan 8.310 nan 0.000 0.474 233 E N 0.725 120.559 120.200 -0.610 0.000 2.403 233 E HA 0.175 4.525 4.350 -0.000 0.000 0.280 233 E C -1.104 175.415 176.600 -0.136 0.000 1.101 233 E CA -0.539 55.664 56.400 -0.328 0.000 0.856 233 E CB 1.788 31.298 29.700 -0.318 0.000 1.303 233 E HN 0.580 nan 8.360 nan 0.000 0.441 234 S N 1.055 116.734 115.700 -0.034 0.000 2.642 234 S HA -0.120 4.350 4.470 -0.000 0.000 0.308 234 S C 1.194 175.814 174.600 0.034 0.000 1.255 234 S CA 0.314 58.553 58.200 0.066 0.000 1.057 234 S CB -0.192 63.065 63.200 0.094 0.000 0.785 234 S HN 0.534 nan 8.310 nan 0.000 0.500 235 F N 5.737 125.678 119.950 -0.014 0.000 2.154 235 F HA -0.131 4.396 4.527 -0.000 0.000 0.301 235 F C 1.606 177.296 175.800 -0.184 0.000 1.087 235 F CA 1.764 59.721 58.000 -0.072 0.000 1.274 235 F CB -0.314 38.681 39.000 -0.007 0.000 1.009 235 F HN 0.694 nan 8.300 nan 0.000 0.485 236 I N 0.978 121.299 120.570 -0.416 0.000 2.567 236 I HA -0.229 3.941 4.170 -0.000 0.000 0.257 236 I C 2.021 177.861 176.117 -0.461 0.000 1.184 236 I CA 1.456 62.310 61.300 -0.742 0.000 1.451 236 I CB -0.696 36.516 38.000 -1.313 0.000 1.089 236 I HN 0.101 nan 8.210 nan 0.000 0.441 237 K N 0.477 120.702 120.400 -0.292 0.000 2.432 237 K HA 0.209 4.529 4.320 -0.000 0.000 0.196 237 K C 1.086 177.598 176.600 -0.146 0.000 1.038 237 K CA 0.557 56.752 56.287 -0.153 0.000 0.986 237 K CB -0.257 32.219 32.500 -0.041 0.000 0.782 237 K HN 0.523 nan 8.250 nan 0.000 0.485 238 G N 0.508 109.151 108.800 -0.261 0.000 2.681 238 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 238 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 238 G C -0.992 173.848 174.900 -0.099 0.000 1.353 238 G CA -0.426 44.518 45.100 -0.260 0.000 0.872 238 G HN 0.276 nan 8.290 nan 0.000 0.557 239 V N -0.828 118.984 119.914 -0.168 0.000 3.088 239 V HA 0.664 4.784 4.120 -0.000 0.000 0.272 239 V C -1.914 174.095 176.094 -0.142 0.000 1.611 239 V CA 0.044 62.277 62.300 -0.111 0.000 0.990 239 V CB 1.811 33.654 31.823 0.034 0.000 1.234 239 V HN 2.237 nan 8.190 nan 0.000 0.453 240 F N 4.857 124.625 119.950 -0.304 0.000 2.596 240 F HA 0.891 5.418 4.527 -0.000 0.000 0.311 240 F C -0.570 175.103 175.800 -0.212 0.000 1.116 240 F CA 0.549 58.429 58.000 -0.199 0.000 0.957 240 F CB 2.102 41.052 39.000 -0.083 0.000 1.250 240 F HN 0.776 nan 8.300 nan 0.000 0.444 241 S N 4.447 119.469 115.700 -1.131 0.000 2.625 241 S HA 0.748 5.218 4.470 -0.000 0.000 0.271 241 S C -2.079 172.003 174.600 -0.862 0.000 1.161 241 S CA -0.574 57.138 58.200 -0.813 0.000 0.820 241 S CB 1.809 64.740 63.200 -0.447 0.000 1.137 241 S HN 0.877 nan 8.310 nan 0.000 0.470 242 Q N 0.842 120.347 119.800 -0.492 0.000 2.511 242 Q HA 0.705 5.045 4.340 -0.000 0.000 0.289 242 Q C -1.150 174.729 176.000 -0.202 0.000 1.021 242 Q CA -0.830 54.764 55.803 -0.347 0.000 0.785 242 Q CB 1.536 30.161 28.738 -0.188 0.000 1.472 242 Q HN 0.515 nan 8.270 nan 0.000 0.411 243 S N -0.588 115.007 115.700 -0.174 0.000 2.726 243 S HA 0.969 5.439 4.470 -0.000 0.000 0.308 243 S C -1.468 173.089 174.600 -0.072 0.000 1.115 243 S CA 0.162 58.289 58.200 -0.122 0.000 0.965 243 S CB 1.698 64.806 63.200 -0.152 0.000 1.145 243 S HN 0.954 nan 8.310 nan 0.000 0.532 244 A N 0.525 123.320 122.820 -0.042 0.000 2.606 244 A HA 0.583 4.903 4.320 -0.000 0.000 0.293 244 A C -0.352 177.249 177.584 0.030 0.000 1.082 244 A CA -0.598 51.460 52.037 0.034 0.000 0.685 244 A CB 0.475 19.459 19.000 -0.026 0.000 1.284 244 A HN 1.083 nan 8.150 nan 0.000 0.408 245 C N 1.690 121.046 119.300 0.094 0.000 2.155 245 C HA 0.029 4.489 4.460 -0.000 0.000 0.396 245 C C 1.473 176.422 174.990 -0.068 0.000 1.545 245 C CA 1.122 60.062 59.018 -0.130 0.000 1.442 245 C CB -1.481 25.986 27.740 -0.456 0.000 2.553 245 C HN 0.946 nan 8.230 nan 0.000 0.598 246 N N 2.188 120.834 118.700 -0.090 0.000 2.322 246 N HA 0.160 4.900 4.740 -0.000 0.000 0.194 246 N C -0.183 175.304 175.510 -0.039 0.000 1.126 246 N CA 0.086 53.111 53.050 -0.042 0.000 0.845 246 N CB 0.126 38.597 38.487 -0.027 0.000 0.976 246 N HN 0.738 nan 8.380 nan 0.000 0.475 247 E N 0.174 120.328 120.200 -0.078 0.000 2.281 247 E HA 0.380 4.730 4.350 -0.000 0.000 0.262 247 E C -1.845 174.739 176.600 -0.027 0.000 0.933 247 E CA -2.538 53.826 56.400 -0.059 0.000 0.809 247 E CB 1.716 31.357 29.700 -0.097 0.000 1.242 247 E HN -0.060 nan 8.360 nan 0.000 0.418 248 P HA 0.028 nan 4.420 nan 0.000 0.229 248 P C -0.747 176.606 177.300 0.089 0.000 1.160 248 P CA 0.664 63.799 63.100 0.059 0.000 0.777 248 P CB 0.384 32.112 31.700 0.047 0.000 0.814 249 D N -0.872 119.554 120.400 0.042 0.000 2.756 249 D HA 0.130 4.770 4.640 -0.000 0.000 0.226 249 D C -0.879 175.437 176.300 0.026 0.000 1.186 249 D CA -1.084 52.981 54.000 0.107 0.000 0.845 249 D CB 0.264 41.105 40.800 0.068 0.000 1.610 249 D HN -0.227 nan 8.370 nan 0.000 0.465 250 F N 0.810 120.677 119.950 -0.137 0.000 2.662 250 F HA 0.176 4.703 4.527 -0.000 0.000 0.365 250 F C 1.264 176.860 175.800 -0.341 0.000 1.222 250 F CA -0.419 57.451 58.000 -0.217 0.000 1.315 250 F CB -0.582 38.269 39.000 -0.248 0.000 1.711 250 F HN 0.347 nan 8.300 nan 0.000 0.651 251 E N 0.595 120.693 120.200 -0.170 0.000 2.373 251 E HA 0.238 4.588 4.350 -0.000 0.000 0.263 251 E C -0.697 175.721 176.600 -0.303 0.000 1.073 251 E CA -0.451 55.825 56.400 -0.207 0.000 0.894 251 E CB 0.680 30.322 29.700 -0.097 0.000 1.008 251 E HN 0.119 nan 8.360 nan 0.000 0.420 252 F N 2.349 122.181 119.950 -0.197 0.000 2.375 252 F HA 0.289 4.816 4.527 -0.000 0.000 0.333 252 F C 0.126 175.778 175.800 -0.246 0.000 1.104 252 F CA -0.245 57.595 58.000 -0.266 0.000 1.149 252 F CB 1.075 39.912 39.000 -0.271 0.000 1.190 252 F HN 0.426 nan 8.300 nan 0.000 0.533 253 N N 1.210 119.811 118.700 -0.164 0.000 2.319 253 N HA 0.297 5.037 4.740 -0.000 0.000 0.305 253 N C -1.510 174.004 175.510 0.007 0.000 1.103 253 N CA -0.947 52.020 53.050 -0.138 0.000 0.815 253 N CB 1.043 39.395 38.487 -0.226 0.000 1.288 253 N HN 0.346 nan 8.380 nan 0.000 0.493 254 D N 0.545 121.032 120.400 0.145 0.000 2.362 254 D HA 0.120 4.760 4.640 -0.000 0.000 0.242 254 D C 0.323 176.842 176.300 0.365 0.000 1.132 254 D CA 0.023 54.151 54.000 0.212 0.000 0.907 254 D CB 0.968 41.861 40.800 0.154 0.000 1.195 254 D HN 0.251 nan 8.370 nan 0.000 0.429 255 I N 1.393 122.154 120.570 0.318 0.000 2.474 255 I HA 0.089 4.259 4.170 -0.000 0.000 0.287 255 I C 0.463 176.699 176.117 0.198 0.000 1.048 255 I CA -0.276 61.197 61.300 0.289 0.000 1.383 255 I CB 0.486 38.631 38.000 0.242 0.000 1.412 255 I HN 0.137 nan 8.210 nan 0.000 0.531 256 L N 6.180 127.498 121.223 0.158 0.000 2.289 256 L HA 0.287 4.626 4.340 -0.000 0.000 0.285 256 L C 0.372 177.305 176.870 0.105 0.000 1.049 256 L CA -0.646 54.268 54.840 0.123 0.000 0.804 256 L CB 0.917 43.023 42.059 0.080 0.000 1.195 256 L HN 0.450 nan 8.230 nan 0.000 0.428 257 E N 1.817 122.088 120.200 0.117 0.000 2.216 257 E HA 0.291 4.641 4.350 -0.000 0.000 0.279 257 E C 0.815 177.483 176.600 0.113 0.000 0.997 257 E CA 0.194 56.659 56.400 0.108 0.000 0.817 257 E CB 1.723 31.481 29.700 0.098 0.000 1.096 257 E HN 0.782 nan 8.360 nan 0.000 0.393 258 G N 3.043 111.904 108.800 0.103 0.000 2.168 258 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.257 258 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.257 258 G C 0.336 175.301 174.900 0.109 0.000 0.997 258 G CA 0.053 45.214 45.100 0.102 0.000 0.708 258 G HN 0.476 nan 8.290 nan 0.000 0.520 259 I N 0.345 120.979 120.570 0.107 0.000 2.352 259 I HA 0.213 4.383 4.170 -0.000 0.000 0.290 259 I C 0.987 177.173 176.117 0.116 0.000 1.036 259 I CA -0.089 61.274 61.300 0.104 0.000 1.336 259 I CB 1.325 39.362 38.000 0.062 0.000 1.407 259 I HN 0.075 nan 8.210 nan 0.000 0.497 260 Q N 3.582 123.450 119.800 0.113 0.000 2.342 260 Q HA 0.158 4.498 4.340 -0.000 0.000 0.261 260 Q C 0.148 176.229 176.000 0.134 0.000 0.841 260 Q CA 0.562 56.436 55.803 0.119 0.000 0.969 260 Q CB 1.564 30.357 28.738 0.092 0.000 1.136 260 Q HN 0.850 nan 8.270 nan 0.000 0.528 261 T N -1.457 113.164 114.554 0.112 0.000 2.923 261 T HA 0.629 4.979 4.350 -0.000 0.000 0.311 261 T C -1.128 173.615 174.700 0.071 0.000 1.183 261 T CA -0.734 61.429 62.100 0.105 0.000 1.020 261 T CB 1.644 70.569 68.868 0.095 0.000 1.165 261 T HN -0.136 nan 8.240 nan 0.000 0.482 262 L N 3.130 124.378 121.223 0.041 0.000 2.446 262 L HA 0.558 4.898 4.340 -0.000 0.000 0.268 262 L C -2.392 174.474 176.870 -0.007 0.000 0.975 262 L CA -2.325 52.512 54.840 -0.004 0.000 0.848 262 L CB 1.651 43.658 42.059 -0.086 0.000 1.225 262 L HN 0.544 nan 8.230 nan 0.000 0.410 263 P HA 0.195 nan 4.420 nan 0.000 0.270 263 P C -2.658 174.672 177.300 0.050 0.000 1.223 263 P CA -0.927 62.188 63.100 0.024 0.000 0.785 263 P CB 0.031 31.740 31.700 0.016 0.000 0.923 264 P HA 0.116 nan 4.420 nan 0.000 0.279 264 P C -0.486 176.854 177.300 0.067 0.000 1.282 264 P CA -0.307 62.840 63.100 0.078 0.000 0.788 264 P CB 0.354 32.111 31.700 0.095 0.000 1.139 265 A N 0.367 123.226 122.820 0.065 0.000 2.440 265 A HA 0.179 4.499 4.320 -0.000 0.000 0.251 265 A C 0.660 178.275 177.584 0.053 0.000 1.089 265 A CA 0.164 52.233 52.037 0.053 0.000 0.779 265 A CB -1.488 17.542 19.000 0.050 0.000 1.022 265 A HN 0.760 nan 8.150 nan 0.000 0.492 266 N N -0.930 117.795 118.700 0.041 0.000 2.967 266 N HA -0.141 4.599 4.740 -0.000 0.000 0.241 266 N C -0.710 174.825 175.510 0.041 0.000 0.983 266 N CA 0.518 53.592 53.050 0.039 0.000 0.918 266 N CB -1.219 37.297 38.487 0.049 0.000 1.109 266 N HN 0.441 nan 8.380 nan 0.000 0.567 267 V N 1.128 121.063 119.914 0.034 0.000 2.656 267 V HA 0.482 4.602 4.120 -0.000 0.000 0.307 267 V C 0.305 176.374 176.094 -0.042 0.000 1.051 267 V CA -0.753 61.551 62.300 0.006 0.000 0.893 267 V CB 1.936 33.809 31.823 0.082 0.000 0.999 267 V HN 0.232 nan 8.190 nan 0.000 0.426 268 S N 3.563 119.191 115.700 -0.120 0.000 2.523 268 S HA 0.361 4.831 4.470 -0.000 0.000 0.275 268 S C 0.881 175.426 174.600 -0.091 0.000 1.281 268 S CA -0.547 57.591 58.200 -0.104 0.000 1.050 268 S CB 1.369 64.485 63.200 -0.139 0.000 0.937 268 S HN 0.707 nan 8.310 nan 0.000 0.492 269 L N 3.946 125.140 121.223 -0.048 0.000 2.064 269 L HA -0.067 4.273 4.340 -0.000 0.000 0.216 269 L C 2.327 179.162 176.870 -0.058 0.000 1.077 269 L CA 2.492 57.310 54.840 -0.037 0.000 0.766 269 L CB -1.206 40.848 42.059 -0.010 0.000 0.890 269 L HN 0.950 nan 8.230 nan 0.000 0.435 270 G N -1.858 106.900 108.800 -0.069 0.000 2.462 270 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 270 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 270 G C 1.494 176.331 174.900 -0.106 0.000 1.121 270 G CA 0.961 46.015 45.100 -0.076 0.000 0.758 270 G HN 0.604 nan 8.290 nan 0.000 0.559 271 S N -0.178 115.417 115.700 -0.175 0.000 2.548 271 S HA 0.005 4.475 4.470 -0.000 0.000 0.215 271 S C 2.028 176.582 174.600 -0.076 0.000 0.976 271 S CA 1.188 59.249 58.200 -0.232 0.000 0.908 271 S CB -0.024 62.785 63.200 -0.652 0.000 0.781 271 S HN 0.434 nan 8.310 nan 0.000 0.519 272 T N -2.483 112.046 114.554 -0.042 0.000 3.057 272 T HA 0.428 4.778 4.350 -0.000 0.000 0.254 272 T C 1.735 176.423 174.700 -0.020 0.000 1.094 272 T CA 0.729 62.840 62.100 0.018 0.000 1.088 272 T CB -0.475 68.391 68.868 -0.004 0.000 0.934 272 T HN 1.083 nan 8.240 nan 0.000 0.497 273 G N 1.318 110.093 108.800 -0.041 0.000 2.168 273 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.263 273 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.263 273 G C -0.140 174.708 174.900 -0.087 0.000 0.977 273 G CA 0.254 45.323 45.100 -0.051 0.000 0.659 273 G HN 0.696 nan 8.290 nan 0.000 0.533 274 Q N -0.036 119.696 119.800 -0.114 0.000 2.259 274 Q HA 0.405 4.745 4.340 -0.000 0.000 0.246 274 Q C -1.429 174.471 176.000 -0.168 0.000 0.920 274 Q CA -1.343 54.341 55.803 -0.198 0.000 0.895 274 Q CB 1.723 30.319 28.738 -0.238 0.000 1.220 274 Q HN 0.260 nan 8.270 nan 0.000 0.439 275 P HA 0.055 nan 4.420 nan 0.000 0.261 275 P C -0.734 176.640 177.300 0.123 0.000 1.268 275 P CA 0.538 63.614 63.100 -0.040 0.000 0.833 275 P CB 0.317 32.038 31.700 0.035 0.000 1.231 276 F N -3.142 116.835 119.950 0.045 0.000 3.306 276 F HA 0.678 5.205 4.527 -0.000 0.000 0.326 276 F C -1.283 174.562 175.800 0.075 0.000 1.169 276 F CA -1.085 56.961 58.000 0.077 0.000 0.883 276 F CB 0.084 39.174 39.000 0.151 0.000 1.505 276 F HN -0.471 nan 8.300 nan 0.000 0.504 277 T N 2.503 117.367 114.554 0.516 0.000 2.887 277 T HA 0.643 4.993 4.350 -0.000 0.000 0.288 277 T C -0.801 174.119 174.700 0.367 0.000 1.021 277 T CA -0.658 61.622 62.100 0.300 0.000 1.000 277 T CB 1.668 70.647 68.868 0.185 0.000 1.034 277 T HN 0.511 nan 8.240 nan 0.000 0.467 278 M N 2.975 122.691 119.600 0.192 0.000 2.078 278 M HA 0.378 4.858 4.480 -0.000 0.000 0.320 278 M C -0.978 175.450 176.300 0.213 0.000 0.969 278 M CA -0.730 54.664 55.300 0.157 0.000 0.929 278 M CB 1.231 33.716 32.600 -0.192 0.000 1.504 278 M HN 0.564 nan 8.290 nan 0.000 0.419 279 D N 1.813 122.418 120.400 0.342 0.000 2.453 279 D HA 0.302 4.941 4.640 -0.000 0.000 0.238 279 D C 0.870 177.377 176.300 0.344 0.000 1.088 279 D CA -0.068 54.094 54.000 0.270 0.000 0.854 279 D CB 1.254 42.162 40.800 0.180 0.000 1.076 279 D HN 0.600 nan 8.370 nan 0.000 0.533 280 S N 1.913 117.805 115.700 0.320 0.000 2.481 280 S HA 0.249 4.719 4.470 -0.000 0.000 0.231 280 S C 1.457 176.062 174.600 0.010 0.000 0.996 280 S CA 0.431 58.739 58.200 0.180 0.000 0.942 280 S CB -0.280 63.030 63.200 0.183 0.000 0.768 280 S HN 0.792 nan 8.310 nan 0.000 0.520 281 G N 1.927 110.757 108.800 0.051 0.000 2.509 281 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.256 281 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.256 281 G C 0.159 175.052 174.900 -0.011 0.000 1.152 281 G CA -0.079 45.025 45.100 0.006 0.000 0.951 281 G HN 1.516 nan 8.290 nan 0.000 0.559 282 A N 0.743 123.539 122.820 -0.040 0.000 2.526 282 A HA 0.448 4.768 4.320 -0.000 0.000 0.267 282 A C 1.416 178.982 177.584 -0.030 0.000 1.095 282 A CA 1.692 53.709 52.037 -0.034 0.000 0.775 282 A CB -0.084 18.888 19.000 -0.047 0.000 1.036 282 A HN 1.315 nan 8.150 nan 0.000 0.510 283 E N 2.921 123.124 120.200 0.005 0.000 2.208 283 E HA -0.254 4.096 4.350 -0.000 0.000 0.202 283 E C 1.408 178.031 176.600 0.038 0.000 1.014 283 E CA 1.722 58.140 56.400 0.030 0.000 0.819 283 E CB -0.065 29.661 29.700 0.043 0.000 0.735 283 E HN 0.785 nan 8.360 nan 0.000 0.469 284 A N -0.101 122.732 122.820 0.020 0.000 2.379 284 A HA 0.095 4.415 4.320 -0.000 0.000 0.236 284 A C 1.478 179.070 177.584 0.013 0.000 1.272 284 A CA 0.658 52.717 52.037 0.037 0.000 0.886 284 A CB 0.061 19.081 19.000 0.032 0.000 0.962 284 A HN 0.401 nan 8.150 nan 0.000 0.504 285 T N -5.545 108.970 114.554 -0.066 0.000 3.009 285 T HA 0.454 4.804 4.350 -0.000 0.000 0.267 285 T C 0.328 174.758 174.700 -0.450 0.000 0.942 285 T CA 0.579 62.590 62.100 -0.149 0.000 0.883 285 T CB 0.134 68.927 68.868 -0.125 0.000 1.192 285 T HN 0.396 nan 8.240 nan 0.000 0.524 286 S N -1.305 114.066 115.700 -0.548 0.000 2.669 286 S HA 0.703 5.173 4.470 -0.000 0.000 0.266 286 S C -1.449 172.873 174.600 -0.463 0.000 1.149 286 S CA 0.125 57.693 58.200 -1.053 0.000 0.842 286 S CB 1.120 63.874 63.200 -0.745 0.000 1.160 286 S HN 1.388 nan 8.310 nan 0.000 0.487 287 G N -0.043 108.587 108.800 -0.283 0.000 2.340 287 G HA2 0.382 4.342 3.960 -0.000 0.000 0.300 287 G HA3 0.382 4.342 3.960 -0.000 0.000 0.300 287 G C -1.895 173.147 174.900 0.236 0.000 1.488 287 G CA -0.163 44.998 45.100 0.103 0.000 0.878 287 G HN 1.071 nan 8.290 nan 0.000 0.618 288 V N 2.182 122.243 119.914 0.245 0.000 2.322 288 V HA 0.241 4.361 4.120 -0.000 0.000 0.258 288 V C 1.647 177.805 176.094 0.106 0.000 1.074 288 V CA 0.392 62.840 62.300 0.248 0.000 0.909 288 V CB 0.782 32.749 31.823 0.241 0.000 1.090 288 V HN 1.229 nan 8.190 nan 0.000 0.486 289 V N 2.161 122.061 119.914 -0.023 0.000 3.306 289 V HA 0.584 4.704 4.120 -0.000 0.000 0.264 289 V C 0.870 176.908 176.094 -0.094 0.000 1.149 289 V CA 0.945 63.145 62.300 -0.168 0.000 1.143 289 V CB -0.539 30.907 31.823 -0.627 0.000 0.767 289 V HN 0.853 nan 8.190 nan 0.000 0.476 290 G N -2.007 106.780 108.800 -0.021 0.000 2.355 290 G HA2 0.354 4.314 3.960 -0.000 0.000 0.296 290 G HA3 0.354 4.314 3.960 -0.000 0.000 0.296 290 G C -2.428 172.650 174.900 0.296 0.000 1.507 290 G CA -0.422 44.775 45.100 0.161 0.000 0.823 290 G HN 0.234 nan 8.290 nan 0.000 0.569 291 W N 2.186 123.639 121.300 0.255 0.000 2.424 291 W HA 0.603 5.263 4.660 -0.000 0.000 0.318 291 W C 0.269 176.976 176.519 0.313 0.000 1.016 291 W CA -0.373 57.090 57.345 0.197 0.000 1.268 291 W CB 1.445 30.929 29.460 0.040 0.000 1.297 291 W HN 0.918 nan 8.180 nan 0.000 0.428 292 G N 3.325 112.239 108.800 0.189 0.000 2.563 292 G HA2 0.060 4.020 3.960 -0.000 0.000 0.283 292 G HA3 0.060 4.020 3.960 -0.000 0.000 0.283 292 G C -0.129 174.759 174.900 -0.019 0.000 1.309 292 G CA -0.610 44.631 45.100 0.236 0.000 1.022 292 G HN 0.518 nan 8.290 nan 0.000 0.501 293 N N 1.093 119.763 118.700 -0.050 0.000 3.234 293 N HA 0.261 5.001 4.740 -0.000 0.000 0.272 293 N C -0.472 174.943 175.510 -0.158 0.000 1.254 293 N CA 0.041 53.039 53.050 -0.086 0.000 1.087 293 N CB 0.775 39.204 38.487 -0.098 0.000 1.356 293 N HN 0.203 nan 8.380 nan 0.000 0.511 294 M N 0.005 119.483 119.600 -0.203 0.000 2.501 294 M HA 0.319 4.799 4.480 -0.000 0.000 0.293 294 M C -0.486 175.735 176.300 -0.131 0.000 1.192 294 M CA -0.720 54.458 55.300 -0.204 0.000 0.886 294 M CB 2.039 34.433 32.600 -0.343 0.000 1.710 294 M HN -0.014 nan 8.290 nan 0.000 0.457 295 D N 1.795 122.144 120.400 -0.085 0.000 2.399 295 D HA 0.224 4.864 4.640 -0.000 0.000 0.241 295 D C -0.184 176.072 176.300 -0.073 0.000 1.133 295 D CA 0.643 54.620 54.000 -0.039 0.000 0.890 295 D CB 0.883 41.669 40.800 -0.025 0.000 1.201 295 D HN 0.408 nan 8.370 nan 0.000 0.432 296 T N 2.186 116.722 114.554 -0.030 0.000 2.780 296 T HA 0.351 4.701 4.350 -0.000 0.000 0.294 296 T C 0.733 175.375 174.700 -0.097 0.000 0.949 296 T CA -0.472 61.592 62.100 -0.060 0.000 1.074 296 T CB 0.398 69.282 68.868 0.027 0.000 0.910 296 T HN 0.128 nan 8.240 nan 0.000 0.501 297 I N 2.830 123.318 120.570 -0.136 0.000 2.519 297 I HA 0.311 4.481 4.170 -0.000 0.000 0.287 297 I C -0.169 175.805 176.117 -0.238 0.000 1.047 297 I CA -0.718 60.477 61.300 -0.175 0.000 1.381 297 I CB 1.088 38.978 38.000 -0.184 0.000 1.417 297 I HN 0.226 nan 8.210 nan 0.000 0.540 298 V N 7.500 127.177 119.914 -0.395 0.000 2.376 298 V HA 0.426 4.546 4.120 -0.000 0.000 0.287 298 V C -0.078 175.631 176.094 -0.641 0.000 1.015 298 V CA -0.360 61.563 62.300 -0.628 0.000 0.834 298 V CB 1.557 32.667 31.823 -1.188 0.000 1.001 298 V HN 0.448 nan 8.190 nan 0.000 0.428 299 I N 5.270 125.591 120.570 -0.415 0.000 2.378 299 I HA 0.586 4.756 4.170 -0.000 0.000 0.291 299 I C 0.137 176.036 176.117 -0.363 0.000 0.992 299 I CA -0.559 60.565 61.300 -0.294 0.000 1.154 299 I CB 1.622 39.531 38.000 -0.152 0.000 1.315 299 I HN 0.487 nan 8.210 nan 0.000 0.448 300 R N 6.602 126.896 120.500 -0.344 0.000 2.312 300 R HA 0.493 4.833 4.340 -0.000 0.000 0.310 300 R C -1.618 174.559 176.300 -0.206 0.000 1.064 300 R CA -0.482 55.357 56.100 -0.435 0.000 0.983 300 R CB 1.118 31.129 30.300 -0.482 0.000 1.139 300 R HN 0.507 nan 8.270 nan 0.000 0.536 301 V N 3.237 123.021 119.914 -0.216 0.000 2.427 301 V HA 0.133 4.253 4.120 -0.000 0.000 0.268 301 V C 0.404 176.364 176.094 -0.224 0.000 1.046 301 V CA -0.238 61.879 62.300 -0.305 0.000 0.970 301 V CB 1.116 32.421 31.823 -0.862 0.000 1.001 301 V HN 0.679 nan 8.190 nan 0.000 0.476 302 S N 4.840 120.454 115.700 -0.144 0.000 2.420 302 S HA 0.730 5.200 4.470 -0.000 0.000 0.313 302 S C -0.032 174.495 174.600 -0.122 0.000 1.079 302 S CA -0.300 57.850 58.200 -0.084 0.000 1.104 302 S CB 0.719 63.898 63.200 -0.033 0.000 0.969 302 S HN 1.054 nan 8.310 nan 0.000 0.471 303 A N 7.210 129.964 122.820 -0.110 0.000 2.292 303 A HA 0.860 5.180 4.320 -0.000 0.000 0.319 303 A C -2.477 175.070 177.584 -0.062 0.000 1.206 303 A CA -1.634 50.332 52.037 -0.117 0.000 0.835 303 A CB 0.871 19.819 19.000 -0.087 0.000 1.164 303 A HN 0.697 nan 8.150 nan 0.000 0.505 304 P HA 0.412 nan 4.420 nan 0.000 0.325 304 P C -0.548 176.726 177.300 -0.043 0.000 1.298 304 P CA -0.528 62.544 63.100 -0.046 0.000 0.771 304 P CB 0.699 32.371 31.700 -0.047 0.000 1.389 305 E N -1.037 119.140 120.200 -0.037 0.000 2.384 305 E HA 0.371 4.721 4.350 -0.000 0.000 0.266 305 E C 1.166 177.742 176.600 -0.040 0.000 1.012 305 E CA 1.451 57.831 56.400 -0.033 0.000 0.901 305 E CB -0.786 28.897 29.700 -0.028 0.000 0.967 305 E HN 0.752 nan 8.360 nan 0.000 0.435 306 G N 2.231 111.011 108.800 -0.034 0.000 2.179 306 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 306 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 306 G C 0.339 175.212 174.900 -0.044 0.000 0.977 306 G CA 0.216 45.295 45.100 -0.036 0.000 0.641 306 G HN 0.822 nan 8.290 nan 0.000 0.533 307 A N -0.489 122.300 122.820 -0.051 0.000 2.302 307 A HA 0.750 5.070 4.320 -0.000 0.000 0.285 307 A C 0.229 177.794 177.584 -0.033 0.000 1.105 307 A CA 0.238 52.239 52.037 -0.061 0.000 0.816 307 A CB 1.418 20.366 19.000 -0.087 0.000 1.067 307 A HN 1.206 nan 8.150 nan 0.000 0.489 308 V N 3.297 123.204 119.914 -0.011 0.000 2.289 308 V HA 0.255 4.375 4.120 -0.000 0.000 0.272 308 V C -0.709 175.408 176.094 0.038 0.000 1.026 308 V CA -0.831 61.485 62.300 0.027 0.000 0.807 308 V CB 0.522 32.378 31.823 0.054 0.000 1.044 308 V HN 0.754 nan 8.190 nan 0.000 0.443 309 N N 2.859 121.532 118.700 -0.045 0.000 2.546 309 N HA 0.469 5.209 4.740 -0.000 0.000 0.238 309 N C -0.350 175.256 175.510 0.160 0.000 0.984 309 N CA -0.060 52.846 53.050 -0.239 0.000 0.935 309 N CB 1.780 39.752 38.487 -0.858 0.000 1.122 309 N HN 0.620 nan 8.380 nan 0.000 0.510 310 S N 0.463 116.361 115.700 0.331 0.000 2.537 310 S HA 0.973 5.443 4.470 -0.000 0.000 0.301 310 S C -0.189 174.705 174.600 0.489 0.000 1.092 310 S CA -0.755 57.641 58.200 0.326 0.000 1.048 310 S CB 2.188 65.504 63.200 0.193 0.000 1.053 310 S HN 0.644 nan 8.310 nan 0.000 0.501 311 A N 1.395 124.427 122.820 0.353 0.000 2.511 311 A HA 0.733 5.053 4.320 -0.000 0.000 0.293 311 A C -1.947 175.757 177.584 0.201 0.000 1.098 311 A CA -0.775 51.454 52.037 0.321 0.000 0.643 311 A CB 0.581 19.862 19.000 0.468 0.000 1.302 311 A HN 0.696 nan 8.150 nan 0.000 0.446 312 I N 1.029 121.723 120.570 0.208 0.000 2.406 312 I HA 0.485 4.655 4.170 -0.000 0.000 0.290 312 I C -0.662 175.597 176.117 0.236 0.000 0.999 312 I CA -0.488 60.922 61.300 0.184 0.000 1.124 312 I CB 1.634 39.737 38.000 0.173 0.000 1.289 312 I HN 0.673 nan 8.210 nan 0.000 0.441 313 L N 6.952 128.270 121.223 0.158 0.000 2.325 313 L HA 0.601 4.941 4.340 -0.000 0.000 0.278 313 L C -0.898 176.083 176.870 0.184 0.000 1.023 313 L CA -0.403 54.514 54.840 0.129 0.000 0.811 313 L CB 1.568 43.591 42.059 -0.060 0.000 1.249 313 L HN 0.597 nan 8.230 nan 0.000 0.431 314 K N 3.869 124.444 120.400 0.290 0.000 2.427 314 K HA 0.830 5.150 4.320 -0.000 0.000 0.252 314 K C -1.747 175.118 176.600 0.441 0.000 0.931 314 K CA -0.579 55.949 56.287 0.402 0.000 0.793 314 K CB 2.116 34.935 32.500 0.532 0.000 1.211 314 K HN 0.778 nan 8.250 nan 0.000 0.426 315 A N 3.434 126.542 122.820 0.480 0.000 2.486 315 A HA 0.786 5.106 4.320 -0.000 0.000 0.300 315 A C -2.126 175.910 177.584 0.753 0.000 1.048 315 A CA -0.762 51.502 52.037 0.378 0.000 0.696 315 A CB 0.574 19.677 19.000 0.170 0.000 1.278 315 A HN 0.816 nan 8.150 nan 0.000 0.405 316 W N 0.452 121.969 121.300 0.363 0.000 3.118 316 W HA 0.821 5.480 4.660 -0.000 0.000 0.328 316 W C -0.826 175.792 176.519 0.166 0.000 1.239 316 W CA -0.682 56.820 57.345 0.262 0.000 1.176 316 W CB 1.040 30.597 29.460 0.162 0.000 1.433 316 W HN 0.636 nan 8.180 nan 0.000 0.562 317 S N 0.754 116.575 115.700 0.202 0.000 2.588 317 S HA 0.617 5.087 4.470 -0.000 0.000 0.275 317 S C -1.740 172.907 174.600 0.079 0.000 1.130 317 S CA -0.703 57.564 58.200 0.111 0.000 0.855 317 S CB 1.827 65.075 63.200 0.081 0.000 1.116 317 S HN 0.658 nan 8.310 nan 0.000 0.472 318 c N 2.891 121.538 118.600 0.079 0.000 2.301 318 c HA 0.698 5.268 4.570 -0.000 0.000 0.323 318 c C -0.611 173.455 174.090 -0.040 0.000 1.265 318 c CA -0.409 55.942 56.329 0.037 0.000 1.503 318 c CB -1.350 41.196 42.510 0.060 0.000 2.195 318 c HN 0.710 nan 8.230 nan 0.000 0.477 319 I N 3.551 124.042 120.570 -0.132 0.000 2.582 319 I HA 0.396 4.566 4.170 -0.000 0.000 0.292 319 I C -0.258 175.707 176.117 -0.253 0.000 1.066 319 I CA -0.430 60.678 61.300 -0.319 0.000 1.053 319 I CB 2.032 39.622 38.000 -0.684 0.000 1.241 319 I HN 0.530 nan 8.210 nan 0.000 0.421 320 E N 4.754 124.849 120.200 -0.175 0.000 2.156 320 E HA 0.437 4.787 4.350 -0.000 0.000 0.279 320 E C -1.761 174.828 176.600 -0.019 0.000 0.965 320 E CA -0.508 55.904 56.400 0.020 0.000 0.789 320 E CB 1.633 31.450 29.700 0.195 0.000 1.098 320 E HN 0.345 nan 8.360 nan 0.000 0.397 321 Y N 1.615 122.007 120.300 0.154 0.000 2.409 321 Y HA 0.337 4.887 4.550 -0.000 0.000 0.343 321 Y C 0.248 176.159 175.900 0.018 0.000 0.973 321 Y CA -1.210 56.960 58.100 0.116 0.000 1.064 321 Y CB 1.355 39.849 38.460 0.057 0.000 1.207 321 Y HN 0.203 nan 8.280 nan 0.000 0.452 322 R N 4.554 125.097 120.500 0.072 0.000 2.248 322 R HA 0.234 4.574 4.340 -0.000 0.000 0.328 322 R C -2.740 173.599 176.300 0.065 0.000 1.067 322 R CA -1.652 54.426 56.100 -0.038 0.000 0.924 322 R CB 0.412 30.559 30.300 -0.256 0.000 1.013 322 R HN 0.397 nan 8.270 nan 0.000 0.454 323 P HA 0.145 nan 4.420 nan 0.000 0.281 323 P C -0.927 176.500 177.300 0.213 0.000 1.249 323 P CA -0.610 62.575 63.100 0.142 0.000 0.810 323 P CB 0.944 32.736 31.700 0.154 0.000 1.008 324 N N 2.631 121.409 118.700 0.129 0.000 2.434 324 N HA 0.165 4.905 4.740 -0.000 0.000 0.272 324 N C -1.250 174.209 175.510 -0.083 0.000 1.040 324 N CA -1.566 51.504 53.050 0.032 0.000 0.956 324 N CB 0.621 39.098 38.487 -0.017 0.000 1.108 324 N HN 0.345 nan 8.380 nan 0.000 0.481 325 P HA -0.271 nan 4.420 nan 0.000 0.218 325 P C 0.239 177.248 177.300 -0.484 0.000 1.147 325 P CA 1.615 64.212 63.100 -0.838 0.000 0.827 325 P CB 0.132 31.486 31.700 -0.576 0.000 0.778 326 N N -0.177 118.378 118.700 -0.242 0.000 2.416 326 N HA 0.066 4.806 4.740 -0.000 0.000 0.177 326 N C 0.919 176.366 175.510 -0.105 0.000 1.036 326 N CA 0.340 53.298 53.050 -0.152 0.000 0.901 326 N CB -0.861 37.564 38.487 -0.102 0.000 0.976 326 N HN 0.086 nan 8.380 nan 0.000 0.444 327 A N 0.054 122.826 122.820 -0.080 0.000 2.475 327 A HA 0.192 4.512 4.320 -0.000 0.000 0.239 327 A C 1.142 178.720 177.584 -0.009 0.000 1.087 327 A CA -0.083 51.933 52.037 -0.035 0.000 0.779 327 A CB 0.084 19.078 19.000 -0.011 0.000 1.036 327 A HN 0.275 nan 8.150 nan 0.000 0.506 328 M N 0.269 119.865 119.600 -0.007 0.000 2.435 328 M HA 0.062 4.542 4.480 -0.000 0.000 0.265 328 M C 1.416 177.738 176.300 0.036 0.000 1.104 328 M CA 1.044 56.346 55.300 0.003 0.000 1.140 328 M CB -0.750 31.855 32.600 0.008 0.000 1.372 328 M HN 0.689 nan 8.290 nan 0.000 0.456 329 L N -2.798 118.477 121.223 0.087 0.000 2.552 329 L HA 0.058 4.398 4.340 -0.000 0.000 0.227 329 L C 1.977 178.922 176.870 0.125 0.000 1.146 329 L CA 1.227 56.197 54.840 0.216 0.000 0.858 329 L CB -2.435 39.702 42.059 0.131 0.000 0.969 329 L HN 0.181 nan 8.230 nan 0.000 0.451 330 Y N 2.086 122.347 120.300 -0.066 0.000 2.256 330 Y HA -0.219 4.331 4.550 -0.000 0.000 0.288 330 Y C 2.392 178.205 175.900 -0.144 0.000 1.155 330 Y CA 1.881 59.932 58.100 -0.082 0.000 1.203 330 Y CB -0.052 38.359 38.460 -0.081 0.000 0.980 330 Y HN 0.453 nan 8.280 nan 0.000 0.530 331 Q N -1.267 118.436 119.800 -0.162 0.000 2.515 331 Q HA -0.092 4.248 4.340 -0.000 0.000 0.212 331 Q C 0.788 176.485 176.000 -0.505 0.000 0.970 331 Q CA 0.958 56.560 55.803 -0.335 0.000 0.941 331 Q CB -0.600 27.894 28.738 -0.407 0.000 0.998 331 Q HN 0.601 nan 8.270 nan 0.000 0.518 332 F N 0.632 120.524 119.950 -0.097 0.000 2.678 332 F HA 0.316 4.843 4.527 -0.000 0.000 0.305 332 F C 1.498 177.189 175.800 -0.183 0.000 1.090 332 F CA -0.532 57.408 58.000 -0.099 0.000 1.272 332 F CB 0.530 39.483 39.000 -0.080 0.000 1.060 332 F HN 0.001 nan 8.300 nan 0.000 0.576 333 G N 0.075 108.775 108.800 -0.167 0.000 2.634 333 G HA2 0.416 4.376 3.960 -0.000 0.000 0.255 333 G HA3 0.416 4.376 3.960 -0.000 0.000 0.255 333 G C -0.688 174.070 174.900 -0.235 0.000 1.205 333 G CA -0.059 44.842 45.100 -0.331 0.000 0.884 333 G HN 0.495 nan 8.290 nan 0.000 0.549 334 H N -1.787 117.235 119.070 -0.080 0.000 2.905 334 H HA 0.409 4.965 4.556 -0.000 0.000 0.280 334 H C -1.562 173.733 175.328 -0.054 0.000 1.445 334 H CA -0.910 55.101 56.048 -0.061 0.000 1.165 334 H CB 0.951 30.698 29.762 -0.025 0.000 1.857 334 H HN 0.394 nan 8.280 nan 0.000 0.567 335 D N 0.637 121.172 120.400 0.225 0.000 2.225 335 D HA 0.217 4.857 4.640 -0.000 0.000 0.249 335 D C -0.052 176.331 176.300 0.138 0.000 1.052 335 D CA -0.522 53.539 54.000 0.100 0.000 0.909 335 D CB 1.656 42.431 40.800 -0.041 0.000 1.186 335 D HN 0.507 nan 8.370 nan 0.000 0.431 336 S N 1.710 117.455 115.700 0.076 0.000 2.552 336 S HA 0.131 4.601 4.470 -0.000 0.000 0.289 336 S C -2.210 172.363 174.600 -0.044 0.000 1.304 336 S CA -1.224 57.031 58.200 0.091 0.000 1.063 336 S CB 0.270 63.565 63.200 0.159 0.000 0.848 336 S HN 0.240 nan 8.310 nan 0.000 0.499 337 P HA 0.224 nan 4.420 nan 0.000 0.271 337 P C -2.640 174.593 177.300 -0.112 0.000 1.218 337 P CA -1.513 61.523 63.100 -0.106 0.000 0.780 337 P CB -0.208 31.426 31.700 -0.109 0.000 0.901 338 P HA 0.001 nan 4.420 nan 0.000 0.270 338 P C 0.126 177.358 177.300 -0.114 0.000 1.223 338 P CA -0.380 62.658 63.100 -0.103 0.000 0.785 338 P CB 0.414 32.064 31.700 -0.084 0.000 0.923 339 L N 2.111 123.272 121.223 -0.103 0.000 2.640 339 L HA 0.009 4.349 4.340 -0.000 0.000 0.280 339 L C 0.158 176.964 176.870 -0.107 0.000 1.229 339 L CA 1.044 55.815 54.840 -0.114 0.000 0.919 339 L CB -1.187 40.823 42.059 -0.080 0.000 1.168 339 L HN 0.341 nan 8.230 nan 0.000 0.496 340 D N 3.430 123.748 120.400 -0.137 0.000 2.412 340 D HA 0.084 4.724 4.640 -0.000 0.000 0.276 340 D C 0.811 177.058 176.300 -0.088 0.000 1.196 340 D CA -0.307 53.634 54.000 -0.098 0.000 0.905 340 D CB 0.772 41.514 40.800 -0.096 0.000 1.081 340 D HN 0.746 nan 8.370 nan 0.000 0.502 341 E N 1.332 121.496 120.200 -0.060 0.000 2.284 341 E HA -0.159 4.191 4.350 -0.000 0.000 0.200 341 E C 1.360 177.953 176.600 -0.011 0.000 1.008 341 E CA 1.147 57.524 56.400 -0.038 0.000 0.829 341 E CB 0.157 29.844 29.700 -0.022 0.000 0.744 341 E HN 0.331 nan 8.360 nan 0.000 0.491 342 V N -0.070 119.842 119.914 -0.003 0.000 2.273 342 V HA -0.168 3.952 4.120 -0.000 0.000 0.242 342 V C 2.259 178.388 176.094 0.060 0.000 1.035 342 V CA 1.630 63.946 62.300 0.028 0.000 1.013 342 V CB -0.826 31.015 31.823 0.029 0.000 0.652 342 V HN 0.469 nan 8.190 nan 0.000 0.452 343 A N -0.247 122.609 122.820 0.059 0.000 1.917 343 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 343 A C 2.119 179.799 177.584 0.159 0.000 1.182 343 A CA 1.745 53.865 52.037 0.139 0.000 0.633 343 A CB -0.694 18.377 19.000 0.117 0.000 0.819 343 A HN 0.491 nan 8.150 nan 0.000 0.448 344 L N -1.151 120.074 121.223 0.003 0.000 2.551 344 L HA -0.193 4.147 4.340 -0.000 0.000 0.230 344 L C 2.293 179.260 176.870 0.161 0.000 1.163 344 L CA 1.299 56.141 54.840 0.003 0.000 0.826 344 L CB -0.469 41.524 42.059 -0.110 0.000 0.943 344 L HN 0.606 nan 8.230 nan 0.000 0.452 345 Q N -1.578 118.314 119.800 0.153 0.000 2.316 345 Q HA -0.007 4.333 4.340 -0.000 0.000 0.235 345 Q C 1.687 177.788 176.000 0.169 0.000 0.863 345 Q CA -0.077 55.816 55.803 0.149 0.000 0.939 345 Q CB 0.722 29.513 28.738 0.087 0.000 1.108 345 Q HN 0.336 nan 8.270 nan 0.000 0.522 346 E N 0.117 120.439 120.200 0.203 0.000 2.060 346 E HA -0.133 4.217 4.350 -0.000 0.000 0.189 346 E C 1.547 178.304 176.600 0.262 0.000 0.974 346 E CA 0.647 57.155 56.400 0.179 0.000 0.808 346 E CB -0.207 29.599 29.700 0.176 0.000 0.768 346 E HN 0.293 nan 8.360 nan 0.000 0.453 347 Y N 2.888 123.384 120.300 0.326 0.000 2.030 347 Y HA -0.324 4.226 4.550 -0.000 0.000 0.272 347 Y C 2.223 178.352 175.900 0.383 0.000 1.185 347 Y CA 2.180 60.589 58.100 0.515 0.000 1.120 347 Y CB -0.123 38.737 38.460 0.666 0.000 0.955 347 Y HN -0.098 nan 8.280 nan 0.000 0.495 348 R N -0.487 120.241 120.500 0.381 0.000 2.127 348 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 348 R C 2.178 178.501 176.300 0.039 0.000 1.134 348 R CA 1.789 57.993 56.100 0.174 0.000 0.975 348 R CB -1.324 29.113 30.300 0.228 0.000 0.865 348 R HN 0.422 nan 8.270 nan 0.000 0.447 349 T N 0.726 115.302 114.554 0.036 0.000 2.894 349 T HA 0.004 4.354 4.350 -0.000 0.000 0.258 349 T C 2.051 176.684 174.700 -0.111 0.000 1.043 349 T CA 0.700 62.785 62.100 -0.024 0.000 1.141 349 T CB -0.050 68.813 68.868 -0.008 0.000 0.873 349 T HN -0.063 nan 8.240 nan 0.000 0.449 350 V N 1.889 121.689 119.914 -0.190 0.000 2.287 350 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 350 V C 2.854 178.692 176.094 -0.426 0.000 1.053 350 V CA 1.917 63.968 62.300 -0.416 0.000 1.027 350 V CB -1.178 30.169 31.823 -0.793 0.000 0.646 350 V HN 0.523 nan 8.190 nan 0.000 0.447 351 A N 0.164 122.774 122.820 -0.349 0.000 1.869 351 A HA -0.338 3.982 4.320 -0.000 0.000 0.218 351 A C 2.414 179.930 177.584 -0.112 0.000 1.203 351 A CA 2.514 54.454 52.037 -0.161 0.000 0.638 351 A CB -0.757 18.145 19.000 -0.163 0.000 0.831 351 A HN 0.508 nan 8.150 nan 0.000 0.450 352 R N -0.552 119.895 120.500 -0.088 0.000 2.193 352 R HA -0.067 4.273 4.340 -0.000 0.000 0.229 352 R C 1.752 178.014 176.300 -0.064 0.000 1.110 352 R CA 1.641 57.708 56.100 -0.055 0.000 0.988 352 R CB -0.236 30.045 30.300 -0.032 0.000 0.871 352 R HN 0.475 nan 8.270 nan 0.000 0.458 353 S N 0.278 115.919 115.700 -0.097 0.000 2.478 353 S HA 0.163 4.633 4.470 -0.000 0.000 0.222 353 S C 0.651 175.198 174.600 -0.089 0.000 1.008 353 S CA -0.131 58.015 58.200 -0.091 0.000 0.928 353 S CB 0.146 63.282 63.200 -0.106 0.000 0.781 353 S HN 0.157 nan 8.310 nan 0.000 0.518 354 L N 3.055 124.213 121.223 -0.108 0.000 2.452 354 L HA 0.262 4.602 4.340 -0.000 0.000 0.267 354 L C -1.748 175.096 176.870 -0.045 0.000 1.188 354 L CA -1.687 53.107 54.840 -0.077 0.000 0.821 354 L CB -0.089 41.924 42.059 -0.076 0.000 1.102 354 L HN 0.090 nan 8.230 nan 0.000 0.470 355 P HA 0.017 nan 4.420 nan 0.000 0.274 355 P C 0.748 178.025 177.300 -0.038 0.000 1.246 355 P CA -0.457 62.630 63.100 -0.021 0.000 0.795 355 P CB 1.068 32.760 31.700 -0.014 0.000 1.006 356 V N -2.025 117.882 119.914 -0.012 0.000 2.720 356 V HA 0.181 4.301 4.120 -0.000 0.000 0.256 356 V C 0.650 176.673 176.094 -0.119 0.000 1.082 356 V CA 1.678 63.965 62.300 -0.021 0.000 1.101 356 V CB -1.317 30.543 31.823 0.062 0.000 0.693 356 V HN 0.883 nan 8.190 nan 0.000 0.479 357 A N -1.001 121.685 122.820 -0.222 0.000 2.522 357 A HA 0.729 5.049 4.320 -0.000 0.000 0.291 357 A C -0.820 176.373 177.584 -0.653 0.000 1.039 357 A CA -0.015 51.731 52.037 -0.485 0.000 0.643 357 A CB 1.116 19.710 19.000 -0.676 0.000 1.310 357 A HN 1.616 nan 8.150 nan 0.000 0.436 358 V N -1.222 118.323 119.914 -0.615 0.000 3.181 358 V HA 0.856 4.976 4.120 -0.000 0.000 0.308 358 V C 0.073 175.963 176.094 -0.340 0.000 1.214 358 V CA -0.527 61.538 62.300 -0.391 0.000 1.053 358 V CB 1.481 33.264 31.823 -0.067 0.000 1.069 358 V HN 1.823 nan 8.190 nan 0.000 0.441 359 I N 0.606 121.135 120.570 -0.068 0.000 2.779 359 I HA 0.600 4.770 4.170 -0.000 0.000 0.285 359 I C 1.523 177.636 176.117 -0.005 0.000 1.134 359 I CA 0.211 61.534 61.300 0.038 0.000 1.398 359 I CB 1.464 39.529 38.000 0.108 0.000 1.404 359 I HN 0.956 nan 8.210 nan 0.000 0.587 360 A N 4.344 127.134 122.820 -0.049 0.000 2.194 360 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 360 A C 2.217 179.820 177.584 0.031 0.000 1.162 360 A CA 1.827 53.826 52.037 -0.064 0.000 0.674 360 A CB -0.897 17.995 19.000 -0.179 0.000 0.789 360 A HN 1.081 nan 8.150 nan 0.000 0.470 361 A N -0.674 122.161 122.820 0.025 0.000 1.832 361 A HA -0.160 4.160 4.320 -0.000 0.000 0.214 361 A C 1.929 179.536 177.584 0.038 0.000 1.200 361 A CA 1.584 53.643 52.037 0.036 0.000 0.610 361 A CB -0.574 18.443 19.000 0.029 0.000 0.842 361 A HN 0.474 nan 8.150 nan 0.000 0.444 362 Q N -0.460 119.361 119.800 0.036 0.000 2.561 362 Q HA -0.064 4.276 4.340 -0.000 0.000 0.217 362 Q C 1.646 177.663 176.000 0.028 0.000 0.980 362 Q CA 1.061 56.888 55.803 0.040 0.000 0.927 362 Q CB -0.625 28.139 28.738 0.045 0.000 0.980 362 Q HN 0.660 nan 8.270 nan 0.000 0.525 363 T N -1.503 113.046 114.554 -0.009 0.000 2.977 363 T HA -0.074 4.276 4.350 -0.000 0.000 0.271 363 T C 1.300 175.939 174.700 -0.102 0.000 1.105 363 T CA 1.240 63.234 62.100 -0.177 0.000 1.116 363 T CB 0.060 68.858 68.868 -0.117 0.000 0.878 363 T HN 0.426 nan 8.240 nan 0.000 0.509 364 A N -0.460 122.378 122.820 0.030 0.000 2.127 364 A HA 0.355 4.675 4.320 -0.000 0.000 0.204 364 A C 2.052 179.728 177.584 0.152 0.000 1.243 364 A CA 0.778 52.895 52.037 0.133 0.000 0.887 364 A CB -0.348 18.710 19.000 0.097 0.000 0.933 364 A HN 0.415 nan 8.150 nan 0.000 0.479 365 S N -0.645 115.111 115.700 0.093 0.000 2.851 365 S HA 0.080 4.550 4.470 -0.000 0.000 0.227 365 S C 1.359 176.007 174.600 0.079 0.000 0.958 365 S CA 0.776 59.022 58.200 0.077 0.000 0.990 365 S CB -0.643 62.586 63.200 0.050 0.000 0.790 365 S HN 0.431 nan 8.310 nan 0.000 0.509 366 M N 0.707 120.379 119.600 0.120 0.000 2.224 366 M HA 0.256 4.736 4.480 -0.000 0.000 0.253 366 M C 1.606 178.023 176.300 0.195 0.000 1.115 366 M CA 1.155 56.546 55.300 0.151 0.000 1.168 366 M CB -1.158 31.544 32.600 0.171 0.000 1.288 366 M HN 0.614 nan 8.290 nan 0.000 0.446 367 W N 1.494 122.777 121.300 -0.028 0.000 2.313 367 W HA -0.253 4.407 4.660 -0.000 0.000 0.293 367 W C 1.331 177.813 176.519 -0.061 0.000 1.216 367 W CA 1.512 58.801 57.345 -0.094 0.000 1.223 367 W CB 0.057 29.353 29.460 -0.275 0.000 1.138 367 W HN 0.307 nan 8.180 nan 0.000 0.535 368 E N -0.046 120.106 120.200 -0.080 0.000 2.208 368 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 368 E C 2.012 178.495 176.600 -0.196 0.000 0.988 368 E CA 0.805 57.088 56.400 -0.194 0.000 0.828 368 E CB -0.427 29.237 29.700 -0.060 0.000 0.763 368 E HN 0.445 nan 8.360 nan 0.000 0.478 369 R N 0.803 121.230 120.500 -0.121 0.000 2.073 369 R HA -0.077 4.263 4.340 -0.000 0.000 0.229 369 R C 2.326 178.512 176.300 -0.189 0.000 1.120 369 R CA 0.957 56.992 56.100 -0.109 0.000 0.967 369 R CB 0.049 30.325 30.300 -0.041 0.000 0.862 369 R HN -0.025 nan 8.270 nan 0.000 0.436 370 V N 1.374 121.143 119.914 -0.242 0.000 2.270 370 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 370 V C 2.225 178.034 176.094 -0.475 0.000 1.043 370 V CA 1.830 63.925 62.300 -0.342 0.000 1.014 370 V CB -0.527 31.125 31.823 -0.285 0.000 0.645 370 V HN 0.328 nan 8.190 nan 0.000 0.447 371 K N 0.145 120.103 120.400 -0.737 0.000 2.113 371 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 371 K C 2.564 178.963 176.600 -0.334 0.000 1.047 371 K CA 1.840 57.749 56.287 -0.629 0.000 0.928 371 K CB -0.380 31.709 32.500 -0.685 0.000 0.716 371 K HN 0.442 nan 8.250 nan 0.000 0.446 372 S N 0.907 116.445 115.700 -0.270 0.000 2.356 372 S HA -0.102 4.368 4.470 -0.000 0.000 0.223 372 S C 1.900 176.413 174.600 -0.146 0.000 1.032 372 S CA 1.027 59.124 58.200 -0.172 0.000 1.005 372 S CB -0.178 62.940 63.200 -0.137 0.000 0.867 372 S HN 0.226 nan 8.310 nan 0.000 0.449 373 I N 1.080 121.553 120.570 -0.161 0.000 2.315 373 I HA -0.121 4.049 4.170 -0.000 0.000 0.248 373 I C 2.249 178.296 176.117 -0.116 0.000 1.117 373 I CA 1.047 62.267 61.300 -0.132 0.000 1.404 373 I CB -0.415 37.492 38.000 -0.155 0.000 1.071 373 I HN 0.307 nan 8.210 nan 0.000 0.419 374 I N 0.918 121.403 120.570 -0.141 0.000 2.335 374 I HA -0.281 3.889 4.170 -0.000 0.000 0.251 374 I C 2.333 178.407 176.117 -0.073 0.000 1.129 374 I CA 1.347 62.589 61.300 -0.098 0.000 1.402 374 I CB -0.155 37.772 38.000 -0.121 0.000 1.069 374 I HN 0.227 nan 8.210 nan 0.000 0.424 375 K N -0.331 120.016 120.400 -0.089 0.000 2.314 375 K HA 0.109 4.429 4.320 -0.000 0.000 0.198 375 K C 1.939 178.508 176.600 -0.052 0.000 1.045 375 K CA 0.590 56.838 56.287 -0.066 0.000 0.988 375 K CB 0.135 32.590 32.500 -0.076 0.000 0.783 375 K HN 0.135 nan 8.250 nan 0.000 0.484 376 S N 0.608 116.274 115.700 -0.057 0.000 2.558 376 S HA -0.006 4.464 4.470 -0.000 0.000 0.217 376 S C 1.465 176.044 174.600 -0.035 0.000 0.975 376 S CA 0.283 58.456 58.200 -0.044 0.000 0.912 376 S CB 0.167 63.337 63.200 -0.048 0.000 0.776 376 S HN 0.165 nan 8.310 nan 0.000 0.526 377 S N 0.543 116.222 115.700 -0.035 0.000 2.582 377 S HA 0.441 4.911 4.470 -0.000 0.000 0.234 377 S C -0.106 174.486 174.600 -0.014 0.000 0.961 377 S CA -0.283 57.904 58.200 -0.023 0.000 0.953 377 S CB -0.130 63.057 63.200 -0.022 0.000 0.800 377 S HN 0.135 nan 8.310 nan 0.000 0.471 378 L N 0.000 121.212 121.223 -0.019 0.000 2.949 378 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 378 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 378 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 378 L HN 0.000 nan 8.230 nan 0.000 0.502