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 2qad_1_E DATA FIRST_RESID 90 DATA SEQUENCE TENFNMWKNN MVEQMHEDII SLWDQSLKPc VKLTGGXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXS VITQAcPKVS FEPIPIHYcA PAGFAILKcN DKKFNGTGPc DATA SEQUENCE TNVSTVQcTH GIRPVVSTQL LLNGSLAEEE IVIRSENFTN NAKTIIVQLN DATA SEQUENCE ESVVINcTRP NNNTRKSINI XXGPGRALYT TGIIGDIRQA HcNLSKTQWE DATA SEQUENCE NTLEQIAIKL KEQFGNNKTI IFNPSSGGDP EIVTHSFNcG GEFFYcNSTQ DATA SEQUENCE LFTWNDXXXX XXXXXXXXXX XXXNITLPcR IKQIINMWQE VGKAMYAPPI DATA SEQUENCE RGQIRcSSNI TGLLLTRDGG KDTNGTEIFR PGGGDMRDNW RSELYKYKVV DATA SEQUENCE KIE 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 90 T HA 0.000 nan 4.350 nan 0.000 0.228 90 T C 0.000 174.651 174.700 -0.082 0.000 1.109 90 T CA 0.000 62.070 62.100 -0.049 0.000 1.349 90 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 91 E N 3.949 124.065 120.200 -0.139 0.000 2.325 91 E HA 0.402 4.752 4.350 -0.000 0.000 0.248 91 E C -0.566 175.815 176.600 -0.365 0.000 0.912 91 E CA -0.643 55.612 56.400 -0.242 0.000 0.782 91 E CB 0.706 30.226 29.700 -0.300 0.000 1.264 91 E HN 0.568 nan 8.360 nan 0.000 0.417 92 N N 3.717 122.283 118.700 -0.223 0.000 2.520 92 N HA 0.164 4.904 4.740 -0.000 0.000 0.273 92 N C -1.076 174.352 175.510 -0.136 0.000 1.155 92 N CA 0.094 53.063 53.050 -0.134 0.000 0.967 92 N CB 0.305 38.785 38.487 -0.012 0.000 1.092 92 N HN 0.214 nan 8.380 nan 0.000 0.457 93 F N 1.591 121.627 119.950 0.143 0.000 2.492 93 F HA 0.389 4.916 4.527 -0.000 0.000 0.327 93 F C 0.535 176.424 175.800 0.148 0.000 1.079 93 F CA -1.035 57.064 58.000 0.165 0.000 0.967 93 F CB 1.239 40.411 39.000 0.286 0.000 1.169 93 F HN 0.384 nan 8.300 nan 0.000 0.472 94 N N 2.997 121.906 118.700 0.349 0.000 2.594 94 N HA 0.193 4.933 4.740 -0.000 0.000 0.280 94 N C 0.213 175.789 175.510 0.109 0.000 1.156 94 N CA -0.357 52.822 53.050 0.215 0.000 0.831 94 N CB 1.032 39.639 38.487 0.199 0.000 1.379 94 N HN 0.662 nan 8.380 nan 0.000 0.536 95 M N 0.214 119.783 119.600 -0.052 0.000 2.394 95 M HA 0.196 4.676 4.480 -0.000 0.000 0.264 95 M C 0.441 176.546 176.300 -0.324 0.000 1.073 95 M CA 0.944 56.096 55.300 -0.247 0.000 1.111 95 M CB -0.057 32.294 32.600 -0.414 0.000 1.401 95 M HN 0.354 nan 8.290 nan 0.000 0.448 96 W N 1.649 122.987 121.300 0.065 0.000 2.523 96 W HA 0.152 4.812 4.660 -0.001 0.000 0.278 96 W C 1.508 178.051 176.519 0.040 0.000 1.236 96 W CA 0.167 57.533 57.345 0.036 0.000 1.306 96 W CB 0.242 29.706 29.460 0.008 0.000 1.101 96 W HN 0.076 nan 8.180 nan 0.000 0.577 97 K N 1.551 122.092 120.400 0.234 0.000 3.129 97 K HA 0.081 4.401 4.320 -0.000 0.000 0.224 97 K C -0.025 176.644 176.600 0.116 0.000 1.249 97 K CA -0.216 56.165 56.287 0.157 0.000 1.177 97 K CB -0.495 32.091 32.500 0.143 0.000 1.393 97 K HN -0.141 nan 8.250 nan 0.000 0.459 98 N N 0.413 119.167 118.700 0.090 0.000 2.413 98 N HA 0.112 4.852 4.740 -0.000 0.000 0.266 98 N C -0.124 175.420 175.510 0.057 0.000 1.238 98 N CA -0.008 53.081 53.050 0.067 0.000 0.972 98 N CB 1.146 39.651 38.487 0.029 0.000 1.210 98 N HN 0.367 nan 8.380 nan 0.000 0.547 99 N N 0.221 118.948 118.700 0.045 0.000 2.168 99 N HA 0.130 4.870 4.740 -0.000 0.000 0.216 99 N C 0.937 176.449 175.510 0.004 0.000 1.259 99 N CA 0.016 53.088 53.050 0.037 0.000 0.902 99 N CB 0.533 39.049 38.487 0.050 0.000 1.079 99 N HN 0.444 nan 8.380 nan 0.000 0.507 100 M N 0.280 119.847 119.600 -0.053 0.000 2.254 100 M HA -0.032 4.448 4.480 -0.000 0.000 0.265 100 M C 1.994 178.132 176.300 -0.271 0.000 1.066 100 M CA 0.991 56.123 55.300 -0.280 0.000 1.123 100 M CB -0.049 32.261 32.600 -0.482 0.000 1.388 100 M HN -0.080 nan 8.290 nan 0.000 0.425 101 V N 0.541 120.396 119.914 -0.098 0.000 2.407 101 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 101 V C 2.316 178.475 176.094 0.108 0.000 1.055 101 V CA 2.118 64.438 62.300 0.032 0.000 1.049 101 V CB -0.609 31.267 31.823 0.088 0.000 0.662 101 V HN 0.429 nan 8.190 nan 0.000 0.455 102 E N -0.257 119.981 120.200 0.063 0.000 2.112 102 E HA -0.169 4.181 4.350 -0.000 0.000 0.190 102 E C 2.105 178.759 176.600 0.091 0.000 0.979 102 E CA 0.934 57.386 56.400 0.087 0.000 0.814 102 E CB -0.174 29.557 29.700 0.052 0.000 0.762 102 E HN 0.546 nan 8.360 nan 0.000 0.460 103 Q N 0.301 120.119 119.800 0.029 0.000 1.993 103 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 103 Q C 2.276 178.280 176.000 0.006 0.000 0.984 103 Q CA 2.393 58.221 55.803 0.042 0.000 0.837 103 Q CB -0.474 28.322 28.738 0.097 0.000 0.902 103 Q HN 0.492 nan 8.270 nan 0.000 0.423 104 M N -1.010 118.511 119.600 -0.132 0.000 2.082 104 M HA -0.280 4.200 4.480 -0.000 0.000 0.258 104 M C 1.977 178.126 176.300 -0.251 0.000 1.069 104 M CA 2.461 57.603 55.300 -0.263 0.000 1.102 104 M CB -0.514 31.784 32.600 -0.503 0.000 1.336 104 M HN 0.472 nan 8.290 nan 0.000 0.404 105 H N 0.192 119.162 119.070 -0.166 0.000 2.289 105 H HA -0.173 4.383 4.556 -0.000 0.000 0.296 105 H C 1.668 177.050 175.328 0.089 0.000 1.091 105 H CA 2.764 58.891 56.048 0.132 0.000 1.274 105 H CB -0.165 29.811 29.762 0.358 0.000 1.364 105 H HN 0.607 nan 8.280 nan 0.000 0.490 106 E N -0.496 119.799 120.200 0.158 0.000 2.338 106 E HA -0.133 4.217 4.350 -0.000 0.000 0.197 106 E C 1.406 178.007 176.600 0.002 0.000 1.007 106 E CA 0.820 57.264 56.400 0.073 0.000 0.849 106 E CB 0.175 29.933 29.700 0.096 0.000 0.774 106 E HN 0.625 nan 8.360 nan 0.000 0.506 107 D N 0.533 120.924 120.400 -0.015 0.000 2.149 107 D HA -0.028 4.612 4.640 -0.000 0.000 0.206 107 D C 2.047 178.341 176.300 -0.011 0.000 0.967 107 D CA 0.556 54.549 54.000 -0.011 0.000 0.848 107 D CB 0.002 40.795 40.800 -0.012 0.000 0.998 107 D HN 0.148 nan 8.370 nan 0.000 0.474 108 I N 1.217 121.744 120.570 -0.072 0.000 2.264 108 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 108 I C 2.401 178.567 176.117 0.082 0.000 1.111 108 I CA 0.801 62.098 61.300 -0.006 0.000 1.382 108 I CB -0.117 37.786 38.000 -0.161 0.000 1.060 108 I HN -0.034 nan 8.210 nan 0.000 0.418 109 I N -0.284 120.255 120.570 -0.051 0.000 2.226 109 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 109 I C 2.737 178.858 176.117 0.006 0.000 1.100 109 I CA 1.328 62.521 61.300 -0.178 0.000 1.374 109 I CB -0.322 37.467 38.000 -0.351 0.000 1.057 109 I HN 0.171 nan 8.210 nan 0.000 0.413 110 S N 0.685 116.401 115.700 0.028 0.000 2.399 110 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 110 S C 2.031 176.715 174.600 0.139 0.000 1.022 110 S CA 0.990 59.229 58.200 0.065 0.000 0.983 110 S CB -0.093 63.133 63.200 0.044 0.000 0.803 110 S HN 0.219 nan 8.310 nan 0.000 0.480 111 L N 0.078 121.425 121.223 0.206 0.000 1.994 111 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 111 L C 2.190 179.266 176.870 0.344 0.000 1.071 111 L CA 1.653 56.661 54.840 0.279 0.000 0.745 111 L CB -1.928 40.349 42.059 0.362 0.000 0.892 111 L HN 0.494 nan 8.230 nan 0.000 0.431 112 W N 0.654 122.004 121.300 0.085 0.000 2.318 112 W HA -0.212 4.448 4.660 -0.000 0.000 0.313 112 W C 1.729 178.258 176.519 0.016 0.000 1.221 112 W CA 0.879 58.238 57.345 0.023 0.000 1.266 112 W CB -0.805 28.712 29.460 0.095 0.000 1.150 112 W HN 0.176 nan 8.180 nan 0.000 0.496 113 D N -0.289 120.263 120.400 0.253 0.000 2.494 113 D HA -0.015 4.625 4.640 -0.000 0.000 0.249 113 D C 0.986 177.345 176.300 0.098 0.000 1.223 113 D CA 0.692 54.776 54.000 0.140 0.000 0.865 113 D CB -0.264 40.586 40.800 0.084 0.000 0.974 113 D HN 0.428 nan 8.370 nan 0.000 0.491 114 Q N -1.825 118.035 119.800 0.100 0.000 1.985 114 Q HA 0.139 4.479 4.340 -0.000 0.000 0.221 114 Q C 0.489 176.528 176.000 0.064 0.000 0.728 114 Q CA 0.022 55.870 55.803 0.075 0.000 0.882 114 Q CB 0.950 29.735 28.738 0.078 0.000 1.203 114 Q HN -0.062 nan 8.270 nan 0.000 0.441 115 S N 0.323 116.057 115.700 0.056 0.000 2.843 115 S HA 0.404 4.874 4.470 -0.000 0.000 0.249 115 S C -0.328 174.235 174.600 -0.062 0.000 1.047 115 S CA -0.116 58.108 58.200 0.039 0.000 1.042 115 S CB 0.797 64.070 63.200 0.122 0.000 0.936 115 S HN 0.221 nan 8.310 nan 0.000 0.531 116 L N 1.578 122.763 121.223 -0.064 0.000 2.378 116 L HA 0.250 4.590 4.340 -0.000 0.000 0.256 116 L C -1.602 175.317 176.870 0.082 0.000 1.316 116 L CA -0.048 54.719 54.840 -0.121 0.000 0.835 116 L CB 0.489 42.261 42.059 -0.478 0.000 0.987 116 L HN -0.093 nan 8.230 nan 0.000 0.534 117 K N 2.517 122.985 120.400 0.114 0.000 2.258 117 K HA 0.543 4.863 4.320 -0.000 0.000 0.284 117 K C -2.498 174.228 176.600 0.210 0.000 1.051 117 K CA -1.692 54.680 56.287 0.142 0.000 0.923 117 K CB 1.323 33.867 32.500 0.074 0.000 1.046 117 K HN 0.125 nan 8.250 nan 0.000 0.474 118 P HA 0.203 nan 4.420 nan 0.000 0.278 118 P C 0.266 177.472 177.300 -0.157 0.000 1.238 118 P CA -0.503 62.437 63.100 -0.267 0.000 0.794 118 P CB 0.655 32.001 31.700 -0.589 0.000 0.955 119 c N 0.950 119.449 118.600 -0.169 0.000 2.500 119 c HA 0.266 4.836 4.570 -0.000 0.000 0.273 119 c C 1.024 175.058 174.090 -0.093 0.000 1.428 119 c CA -0.138 56.144 56.329 -0.078 0.000 1.766 119 c CB -1.002 41.484 42.510 -0.040 0.000 1.817 119 c HN 0.497 nan 8.230 nan 0.000 0.543 120 V N 1.601 121.425 119.914 -0.149 0.000 2.839 120 V HA 0.353 4.473 4.120 -0.000 0.000 0.284 120 V C -1.427 174.578 176.094 -0.148 0.000 1.397 120 V CA -0.621 61.610 62.300 -0.116 0.000 0.938 120 V CB 1.196 32.969 31.823 -0.084 0.000 1.112 120 V HN 0.523 nan 8.190 nan 0.000 0.443 121 K N 5.627 125.961 120.400 -0.111 0.000 2.207 121 K HA 0.842 5.162 4.320 -0.000 0.000 0.255 121 K C -1.438 175.120 176.600 -0.070 0.000 0.941 121 K CA -0.947 55.278 56.287 -0.103 0.000 0.825 121 K CB 2.567 35.016 32.500 -0.085 0.000 1.119 121 K HN 0.595 nan 8.250 nan 0.000 0.430 122 L N 2.486 123.672 121.223 -0.063 0.000 2.353 122 L HA 0.416 4.756 4.340 -0.000 0.000 0.270 122 L C -1.521 175.325 176.870 -0.040 0.000 1.003 122 L CA 0.358 55.170 54.840 -0.047 0.000 0.862 122 L CB 1.280 43.313 42.059 -0.044 0.000 1.221 122 L HN 0.962 nan 8.230 nan 0.000 0.430 123 T N 0.211 114.744 114.554 -0.036 0.000 2.894 123 T HA 0.632 4.982 4.350 -0.000 0.000 0.309 123 T C 0.531 175.215 174.700 -0.026 0.000 1.208 123 T CA -0.390 61.691 62.100 -0.032 0.000 1.016 123 T CB 1.596 70.441 68.868 -0.038 0.000 1.192 123 T HN 1.138 nan 8.240 nan 0.000 0.491 124 G N 0.489 109.275 108.800 -0.023 0.000 2.283 124 G HA2 0.268 4.228 3.960 -0.000 0.000 0.280 124 G HA3 0.268 4.228 3.960 -0.000 0.000 0.280 124 G C 1.058 175.947 174.900 -0.017 0.000 1.029 124 G CA 0.689 45.777 45.100 -0.019 0.000 0.840 124 G HN 2.540 nan 8.290 nan 0.000 0.505 200 V N 3.545 123.446 119.914 -0.023 0.000 2.680 200 V HA 0.740 4.860 4.120 -0.000 0.000 0.309 200 V C -1.374 174.704 176.094 -0.027 0.000 1.052 200 V CA -0.662 61.621 62.300 -0.028 0.000 0.908 200 V CB 1.473 33.278 31.823 -0.029 0.000 1.001 200 V HN 0.818 nan 8.190 nan 0.000 0.431 201 I N 4.940 125.491 120.570 -0.032 0.000 2.545 201 I HA 0.571 4.741 4.170 -0.000 0.000 0.292 201 I C -0.296 175.799 176.117 -0.037 0.000 1.040 201 I CA -0.445 60.837 61.300 -0.029 0.000 1.068 201 I CB 2.557 40.541 38.000 -0.026 0.000 1.251 201 I HN 0.739 nan 8.210 nan 0.000 0.424 202 T N 2.520 117.056 114.554 -0.031 0.000 2.863 202 T HA 0.794 5.144 4.350 -0.000 0.000 0.285 202 T C -0.911 173.775 174.700 -0.024 0.000 1.009 202 T CA -0.739 61.341 62.100 -0.034 0.000 0.989 202 T CB 2.007 70.858 68.868 -0.029 0.000 1.004 202 T HN 0.711 nan 8.240 nan 0.000 0.455 203 Q N 1.231 121.016 119.800 -0.024 0.000 2.522 203 Q HA 0.702 5.042 4.340 -0.000 0.000 0.285 203 Q C -0.864 175.132 176.000 -0.006 0.000 0.982 203 Q CA -1.624 54.172 55.803 -0.012 0.000 0.805 203 Q CB 1.553 30.286 28.738 -0.008 0.000 1.457 203 Q HN 0.969 nan 8.270 nan 0.000 0.394 204 A N 0.593 123.414 122.820 0.002 0.000 2.507 204 A HA 0.386 4.706 4.320 -0.000 0.000 0.235 204 A C 0.409 178.004 177.584 0.019 0.000 1.070 204 A CA 0.256 52.299 52.037 0.009 0.000 0.768 204 A CB -0.255 18.751 19.000 0.010 0.000 1.011 204 A HN 1.148 nan 8.150 nan 0.000 0.502 205 c N 0.275 118.894 118.600 0.031 0.000 3.418 205 c HA 0.563 5.133 4.570 -0.000 0.000 0.238 205 c C -2.784 171.338 174.090 0.053 0.000 1.205 205 c CA -2.154 54.209 56.329 0.056 0.000 1.376 205 c CB -0.668 41.894 42.510 0.086 0.000 1.826 205 c HN 0.645 nan 8.230 nan 0.000 0.513 206 P HA 0.097 nan 4.420 nan 0.000 0.261 206 P C 0.202 177.517 177.300 0.024 0.000 1.203 206 P CA 0.822 63.937 63.100 0.026 0.000 0.767 206 P CB 0.556 32.268 31.700 0.020 0.000 0.785 207 K N 2.407 122.817 120.400 0.017 0.000 2.484 207 K HA 0.199 4.519 4.320 -0.000 0.000 0.280 207 K C -0.121 176.473 176.600 -0.010 0.000 1.013 207 K CA 0.137 56.425 56.287 0.001 0.000 1.029 207 K CB 0.475 32.971 32.500 -0.007 0.000 0.902 207 K HN 0.221 nan 8.250 nan 0.000 0.481 208 V N 1.620 121.519 119.914 -0.024 0.000 2.925 208 V HA 0.233 4.353 4.120 -0.000 0.000 0.311 208 V C -0.579 175.499 176.094 -0.026 0.000 1.104 208 V CA -0.646 61.644 62.300 -0.017 0.000 0.954 208 V CB 2.468 34.292 31.823 0.001 0.000 1.022 208 V HN 0.738 nan 8.190 nan 0.000 0.427 209 S N 6.143 121.832 115.700 -0.020 0.000 3.530 209 S HA 0.315 4.785 4.470 -0.000 0.000 0.279 209 S C -0.440 174.149 174.600 -0.018 0.000 1.280 209 S CA -0.120 58.062 58.200 -0.030 0.000 0.946 209 S CB -0.667 62.508 63.200 -0.041 0.000 1.501 209 S HN 0.550 nan 8.310 nan 0.000 0.498 210 F N 3.118 122.965 119.950 -0.172 0.000 2.495 210 F HA 0.294 4.821 4.527 0.000 0.000 0.365 210 F C 0.492 176.202 175.800 -0.151 0.000 1.090 210 F CA -0.147 57.739 58.000 -0.191 0.000 1.235 210 F CB 0.424 39.237 39.000 -0.311 0.000 1.119 210 F HN 0.389 nan 8.300 nan 0.000 0.562 211 E N 7.108 126.797 120.200 -0.852 0.000 2.275 211 E HA 0.358 4.707 4.350 -0.000 0.000 0.270 211 E C -2.680 173.485 176.600 -0.725 0.000 0.882 211 E CA -2.663 53.379 56.400 -0.597 0.000 0.758 211 E CB 1.797 31.316 29.700 -0.302 0.000 1.195 211 E HN 0.308 nan 8.360 nan 0.000 0.419 212 P HA 0.040 nan 4.420 nan 0.000 0.259 212 P C -0.749 176.437 177.300 -0.190 0.000 1.211 212 P CA 0.441 63.407 63.100 -0.223 0.000 0.810 212 P CB -0.065 31.605 31.700 -0.050 0.000 0.815 213 I N 5.238 125.694 120.570 -0.189 0.000 2.355 213 I HA 0.389 4.559 4.170 -0.000 0.000 0.288 213 I C -2.334 173.708 176.117 -0.125 0.000 0.999 213 I CA -3.117 58.092 61.300 -0.152 0.000 1.163 213 I CB 1.662 39.566 38.000 -0.160 0.000 1.316 213 I HN 0.146 nan 8.210 nan 0.000 0.454 214 P HA 0.002 nan 4.420 nan 0.000 0.265 214 P C -0.942 176.184 177.300 -0.291 0.000 1.167 214 P CA 0.510 63.489 63.100 -0.201 0.000 0.760 214 P CB 0.194 31.779 31.700 -0.191 0.000 0.783 215 I N -0.800 119.548 120.570 -0.370 0.000 2.686 215 I HA 0.485 4.655 4.170 -0.000 0.000 0.295 215 I C -0.829 175.014 176.117 -0.457 0.000 1.114 215 I CA -0.906 60.170 61.300 -0.373 0.000 1.038 215 I CB 2.531 40.413 38.000 -0.198 0.000 1.238 215 I HN 0.247 nan 8.210 nan 0.000 0.420 216 H N 4.407 123.450 119.070 -0.047 0.000 2.511 216 H HA 0.282 4.838 4.556 -0.000 0.000 0.328 216 H C -1.523 173.798 175.328 -0.013 0.000 1.044 216 H CA -0.556 55.466 56.048 -0.042 0.000 1.212 216 H CB 1.832 31.571 29.762 -0.038 0.000 1.428 216 H HN 0.657 nan 8.280 nan 0.000 0.483 217 Y N 2.641 122.903 120.300 -0.065 0.000 2.436 217 Y HA 0.179 4.729 4.550 -0.000 0.000 0.336 217 Y C -0.442 175.417 175.900 -0.068 0.000 1.049 217 Y CA -0.594 57.444 58.100 -0.103 0.000 1.294 217 Y CB 0.435 38.787 38.460 -0.180 0.000 1.179 217 Y HN 0.566 nan 8.280 nan 0.000 0.520 218 c N 6.470 124.773 118.600 -0.495 0.000 2.346 218 c HA 0.745 5.315 4.570 -0.000 0.000 0.326 218 c C 0.332 174.141 174.090 -0.468 0.000 1.224 218 c CA -1.317 54.799 56.329 -0.355 0.000 1.408 218 c CB -0.335 42.077 42.510 -0.163 0.000 2.089 218 c HN 1.066 nan 8.230 nan 0.000 0.456 219 A N 6.141 128.752 122.820 -0.349 0.000 2.520 219 A HA 0.537 4.857 4.320 -0.000 0.000 0.235 219 A C -1.639 175.889 177.584 -0.094 0.000 1.065 219 A CA -0.229 51.676 52.037 -0.221 0.000 0.764 219 A CB -0.180 18.804 19.000 -0.027 0.000 1.002 219 A HN 0.721 nan 8.150 nan 0.000 0.502 220 P HA 0.339 nan 4.420 nan 0.000 0.279 220 P C -0.280 177.127 177.300 0.180 0.000 1.282 220 P CA -0.205 62.926 63.100 0.051 0.000 0.788 220 P CB 0.483 32.203 31.700 0.033 0.000 1.139 221 A N -0.069 122.826 122.820 0.125 0.000 2.526 221 A HA 0.387 4.707 4.320 -0.000 0.000 0.267 221 A C 1.333 178.974 177.584 0.095 0.000 1.095 221 A CA 0.878 52.968 52.037 0.089 0.000 0.775 221 A CB -1.883 17.146 19.000 0.049 0.000 1.036 221 A HN 0.884 nan 8.150 nan 0.000 0.510 222 G N 1.335 110.142 108.800 0.010 0.000 2.192 222 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.193 222 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.193 222 G C -0.111 174.551 174.900 -0.396 0.000 0.999 222 G CA 0.032 45.016 45.100 -0.194 0.000 0.659 222 G HN 0.685 nan 8.290 nan 0.000 0.503 223 F N 0.866 120.812 119.950 -0.007 0.000 2.598 223 F HA 0.856 5.383 4.527 -0.000 0.000 0.327 223 F C 0.458 176.258 175.800 0.001 0.000 1.057 223 F CA -0.340 57.661 58.000 0.002 0.000 0.957 223 F CB 2.293 41.293 39.000 0.001 0.000 1.278 223 F HN 0.372 nan 8.300 nan 0.000 0.484 224 A N 1.510 124.462 122.820 0.220 0.000 2.498 224 A HA 0.849 5.169 4.320 -0.000 0.000 0.298 224 A C -1.140 176.538 177.584 0.158 0.000 1.075 224 A CA -0.672 51.447 52.037 0.138 0.000 0.714 224 A CB 1.129 20.182 19.000 0.089 0.000 1.299 224 A HN 0.655 nan 8.150 nan 0.000 0.407 225 I N 0.778 121.432 120.570 0.140 0.000 2.566 225 I HA 0.465 4.635 4.170 -0.000 0.000 0.303 225 I C -0.761 175.466 176.117 0.184 0.000 0.983 225 I CA -0.590 60.823 61.300 0.188 0.000 1.235 225 I CB 1.409 39.533 38.000 0.207 0.000 1.386 225 I HN 0.428 nan 8.210 nan 0.000 0.494 226 L N 4.876 126.222 121.223 0.204 0.000 2.376 226 L HA 0.473 4.813 4.340 -0.000 0.000 0.275 226 L C -0.343 176.531 176.870 0.006 0.000 0.987 226 L CA -0.629 54.301 54.840 0.149 0.000 0.828 226 L CB 1.664 43.864 42.059 0.235 0.000 1.249 226 L HN 0.543 nan 8.230 nan 0.000 0.409 227 K N 2.503 122.833 120.400 -0.118 0.000 2.183 227 K HA 0.369 4.689 4.320 -0.000 0.000 0.274 227 K C -0.963 175.430 176.600 -0.345 0.000 1.009 227 K CA -0.438 55.587 56.287 -0.437 0.000 0.888 227 K CB 1.685 33.929 32.500 -0.427 0.000 1.078 227 K HN 0.694 nan 8.250 nan 0.000 0.459 228 c N 5.006 123.277 118.600 -0.548 0.000 2.255 228 c HA 0.432 5.002 4.570 -0.000 0.000 0.326 228 c C -0.621 173.189 174.090 -0.467 0.000 1.258 228 c CA -0.670 55.396 56.329 -0.438 0.000 1.676 228 c CB -1.294 40.848 42.510 -0.612 0.000 2.314 228 c HN 0.844 nan 8.230 nan 0.000 0.509 229 N N 4.098 122.632 118.700 -0.277 0.000 3.228 229 N HA 0.327 5.067 4.740 -0.000 0.000 0.289 229 N C -1.626 173.809 175.510 -0.125 0.000 1.419 229 N CA -0.177 52.749 53.050 -0.207 0.000 1.088 229 N CB 0.356 38.752 38.487 -0.151 0.000 1.357 229 N HN 0.649 nan 8.380 nan 0.000 0.504 230 D N 0.475 120.800 120.400 -0.125 0.000 2.278 230 D HA 0.205 4.845 4.640 -0.000 0.000 0.245 230 D C -0.169 176.171 176.300 0.067 0.000 1.052 230 D CA -0.527 53.468 54.000 -0.008 0.000 0.834 230 D CB 1.276 42.102 40.800 0.044 0.000 1.194 230 D HN 0.052 nan 8.370 nan 0.000 0.481 231 K N 1.533 121.974 120.400 0.067 0.000 2.412 231 K HA 0.121 4.441 4.320 -0.000 0.000 0.281 231 K C 0.061 176.736 176.600 0.123 0.000 1.027 231 K CA -0.288 56.048 56.287 0.082 0.000 0.989 231 K CB 0.328 32.860 32.500 0.053 0.000 0.935 231 K HN 0.240 nan 8.250 nan 0.000 0.475 232 K N 2.375 122.857 120.400 0.137 0.000 3.939 232 K HA -0.192 4.128 4.320 -0.000 0.000 0.281 232 K C -1.344 175.385 176.600 0.216 0.000 0.981 232 K CA 0.172 56.544 56.287 0.141 0.000 0.833 232 K CB -1.313 31.241 32.500 0.090 0.000 1.501 232 K HN 0.513 nan 8.250 nan 0.000 0.445 233 F N 2.090 122.104 119.950 0.106 0.000 2.427 233 F HA 0.304 4.831 4.527 -0.000 0.000 0.352 233 F C 1.627 177.509 175.800 0.138 0.000 1.100 233 F CA -0.419 57.662 58.000 0.134 0.000 1.191 233 F CB 0.460 39.570 39.000 0.184 0.000 1.128 233 F HN 0.486 nan 8.300 nan 0.000 0.533 234 N N 3.153 121.578 118.700 -0.458 0.000 2.132 234 N HA -0.175 4.565 4.740 -0.000 0.000 0.191 234 N C 1.451 176.603 175.510 -0.597 0.000 1.015 234 N CA 1.420 54.209 53.050 -0.434 0.000 0.864 234 N CB -0.167 38.129 38.487 -0.318 0.000 1.006 234 N HN 1.033 nan 8.380 nan 0.000 0.430 235 G N -1.078 106.850 108.800 -1.453 0.000 2.254 235 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.225 235 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.225 235 G C 0.247 174.916 174.900 -0.384 0.000 1.003 235 G CA 0.579 45.284 45.100 -0.658 0.000 0.622 235 G HN 0.583 nan 8.290 nan 0.000 0.507 236 T N -0.919 113.399 114.554 -0.393 0.000 2.932 236 T HA 0.723 5.073 4.350 -0.000 0.000 0.318 236 T C -0.143 174.593 174.700 0.059 0.000 1.265 236 T CA 1.479 63.594 62.100 0.025 0.000 1.036 236 T CB 1.144 70.089 68.868 0.128 0.000 1.209 236 T HN 2.378 nan 8.240 nan 0.000 0.484 237 G N 3.920 112.839 108.800 0.199 0.000 2.784 237 G HA2 0.045 4.005 3.960 -0.000 0.000 0.686 237 G HA3 0.045 4.005 3.960 -0.000 0.000 0.686 237 G C -3.166 171.872 174.900 0.230 0.000 1.156 237 G CA -0.893 44.304 45.100 0.161 0.000 0.757 237 G HN 0.772 nan 8.290 nan 0.000 0.642 238 P HA 0.232 nan 4.420 nan 0.000 0.259 238 P C 0.638 178.011 177.300 0.122 0.000 1.155 238 P CA 0.144 63.260 63.100 0.026 0.000 0.759 238 P CB 0.464 32.168 31.700 0.006 0.000 0.753 239 c N 3.358 121.990 118.600 0.053 0.000 2.345 239 c HA 0.582 5.152 4.570 -0.000 0.000 0.370 239 c C 1.910 176.015 174.090 0.024 0.000 1.209 239 c CA 0.607 57.007 56.329 0.119 0.000 2.133 239 c CB 0.738 43.352 42.510 0.173 0.000 2.293 239 c HN 0.796 nan 8.230 nan 0.000 0.544 240 T N -0.857 113.715 114.554 0.030 0.000 3.058 240 T HA 0.199 4.548 4.350 -0.000 0.000 0.247 240 T C 0.439 175.136 174.700 -0.005 0.000 0.987 240 T CA 0.130 62.235 62.100 0.009 0.000 1.062 240 T CB -0.254 68.627 68.868 0.021 0.000 1.048 240 T HN 0.626 nan 8.240 nan 0.000 0.468 241 N N 2.524 121.218 118.700 -0.010 0.000 3.324 241 N HA 0.383 5.123 4.740 -0.000 0.000 0.302 241 N C -0.512 174.974 175.510 -0.040 0.000 1.360 241 N CA -0.043 52.993 53.050 -0.025 0.000 1.190 241 N CB 1.237 39.707 38.487 -0.028 0.000 1.462 241 N HN 0.301 nan 8.380 nan 0.000 0.532 242 V N 0.438 120.340 119.914 -0.021 0.000 3.083 242 V HA 0.528 4.648 4.120 -0.000 0.000 0.306 242 V C 0.164 176.247 176.094 -0.018 0.000 1.077 242 V CA -0.131 62.165 62.300 -0.007 0.000 1.073 242 V CB 1.743 33.593 31.823 0.046 0.000 1.081 242 V HN 0.473 nan 8.190 nan 0.000 0.474 243 S N 2.401 118.090 115.700 -0.018 0.000 2.537 243 S HA 0.615 5.084 4.470 -0.000 0.000 0.270 243 S C -0.592 174.013 174.600 0.008 0.000 1.142 243 S CA -0.008 58.182 58.200 -0.017 0.000 0.870 243 S CB 1.840 65.014 63.200 -0.043 0.000 1.112 243 S HN 1.399 nan 8.310 nan 0.000 0.466 244 T N 0.589 115.155 114.554 0.019 0.000 2.922 244 T HA 0.792 5.142 4.350 -0.000 0.000 0.285 244 T C 0.486 175.211 174.700 0.042 0.000 1.005 244 T CA 0.030 62.154 62.100 0.040 0.000 1.061 244 T CB 0.767 69.656 68.868 0.035 0.000 1.007 244 T HN 1.710 nan 8.240 nan 0.000 0.502 245 V N 0.625 120.579 119.914 0.067 0.000 3.069 245 V HA 0.713 4.832 4.120 -0.000 0.000 0.312 245 V C 0.362 176.490 176.094 0.055 0.000 1.369 245 V CA -0.711 61.627 62.300 0.064 0.000 1.047 245 V CB 1.103 32.990 31.823 0.108 0.000 1.098 245 V HN 0.901 nan 8.190 nan 0.000 0.473 246 Q N -0.601 119.221 119.800 0.037 0.000 2.586 246 Q HA 0.471 4.811 4.340 -0.000 0.000 0.243 246 Q C 0.192 176.187 176.000 -0.008 0.000 0.846 246 Q CA 1.025 56.837 55.803 0.014 0.000 0.959 246 Q CB 0.594 29.329 28.738 -0.005 0.000 1.227 246 Q HN 0.951 nan 8.270 nan 0.000 0.611 247 c N 0.768 119.363 118.600 -0.008 0.000 2.779 247 c HA 0.793 5.363 4.570 -0.000 0.000 0.314 247 c C -0.093 174.008 174.090 0.020 0.000 1.231 247 c CA -0.344 55.972 56.329 -0.022 0.000 1.652 247 c CB 1.458 43.937 42.510 -0.053 0.000 2.198 247 c HN 0.579 nan 8.230 nan 0.000 0.483 248 T N -1.528 113.019 114.554 -0.011 0.000 2.913 248 T HA 0.410 4.759 4.350 -0.000 0.000 0.287 248 T C -0.112 174.705 174.700 0.194 0.000 1.008 248 T CA -0.262 61.811 62.100 -0.045 0.000 1.067 248 T CB 0.234 68.844 68.868 -0.430 0.000 0.996 248 T HN 0.921 nan 8.240 nan 0.000 0.513 249 H N 0.470 119.612 119.070 0.119 0.000 3.001 249 H HA 0.397 4.953 4.556 -0.000 0.000 0.334 249 H C 1.013 176.456 175.328 0.192 0.000 1.034 249 H CA -0.712 55.433 56.048 0.162 0.000 1.420 249 H CB -0.129 29.721 29.762 0.147 0.000 1.405 249 H HN 0.969 nan 8.280 nan 0.000 0.593 250 G N 3.757 112.662 108.800 0.174 0.000 2.187 250 G HA2 0.124 4.084 3.960 -0.000 0.000 0.239 250 G HA3 0.124 4.084 3.960 -0.000 0.000 0.239 250 G C -0.318 174.401 174.900 -0.302 0.000 1.200 250 G CA -0.304 44.737 45.100 -0.098 0.000 0.888 250 G HN 0.590 nan 8.290 nan 0.000 0.482 251 I N 1.899 122.296 120.570 -0.289 0.000 2.603 251 I HA 0.398 4.568 4.170 -0.000 0.000 0.300 251 I C 0.372 176.401 176.117 -0.147 0.000 1.017 251 I CA -0.956 60.211 61.300 -0.223 0.000 1.098 251 I CB 2.218 40.110 38.000 -0.180 0.000 1.279 251 I HN 0.449 nan 8.210 nan 0.000 0.437 252 R N 5.815 126.271 120.500 -0.073 0.000 2.215 252 R HA 0.321 4.661 4.340 -0.000 0.000 0.336 252 R C -2.128 174.205 176.300 0.055 0.000 0.996 252 R CA -1.412 54.671 56.100 -0.028 0.000 0.847 252 R CB 0.968 31.256 30.300 -0.020 0.000 1.127 252 R HN 0.320 nan 8.270 nan 0.000 0.465 253 P HA 0.002 nan 4.420 nan 0.000 0.244 253 P C -0.463 177.037 177.300 0.333 0.000 1.723 253 P CA 0.027 63.238 63.100 0.184 0.000 1.110 253 P CB 0.117 31.851 31.700 0.056 0.000 1.972 254 V N 3.485 123.580 119.914 0.302 0.000 2.372 254 V HA 0.037 4.157 4.120 -0.000 0.000 0.261 254 V C 0.930 177.103 176.094 0.132 0.000 1.055 254 V CA -0.460 61.963 62.300 0.205 0.000 0.930 254 V CB 1.138 33.028 31.823 0.112 0.000 1.031 254 V HN 0.117 nan 8.190 nan 0.000 0.479 255 V N 6.306 126.289 119.914 0.115 0.000 2.370 255 V HA 0.439 4.559 4.120 -0.000 0.000 0.257 255 V C 0.476 176.546 176.094 -0.039 0.000 1.064 255 V CA 0.319 62.522 62.300 -0.161 0.000 0.975 255 V CB 0.277 31.864 31.823 -0.395 0.000 1.067 255 V HN 1.084 nan 8.190 nan 0.000 0.485 256 S N 2.644 118.309 115.700 -0.058 0.000 2.570 256 S HA 0.799 5.269 4.470 -0.000 0.000 0.270 256 S C -0.472 174.168 174.600 0.066 0.000 1.149 256 S CA -0.473 57.787 58.200 0.100 0.000 0.837 256 S CB 2.314 65.634 63.200 0.200 0.000 1.124 256 S HN 0.747 nan 8.310 nan 0.000 0.465 257 T N -1.591 113.076 114.554 0.190 0.000 2.940 257 T HA 0.651 5.001 4.350 -0.000 0.000 0.288 257 T C 0.517 175.327 174.700 0.184 0.000 1.045 257 T CA -0.157 62.029 62.100 0.143 0.000 1.018 257 T CB 1.271 70.223 68.868 0.139 0.000 1.151 257 T HN 0.859 nan 8.240 nan 0.000 0.529 258 Q N -1.022 118.833 119.800 0.092 0.000 2.231 258 Q HA -0.213 4.127 4.340 -0.000 0.000 0.162 258 Q C -0.417 175.604 176.000 0.035 0.000 2.377 258 Q CA 1.816 57.658 55.803 0.066 0.000 0.925 258 Q CB -1.331 27.497 28.738 0.149 0.000 0.899 258 Q HN 0.717 nan 8.270 nan 0.000 0.759 259 L N 0.826 121.992 121.223 -0.095 0.000 2.438 259 L HA 0.520 4.860 4.340 -0.000 0.000 0.270 259 L C -0.601 176.215 176.870 -0.090 0.000 0.972 259 L CA -0.596 54.154 54.840 -0.151 0.000 0.831 259 L CB 1.643 43.431 42.059 -0.452 0.000 1.273 259 L HN -0.017 nan 8.230 nan 0.000 0.405 260 L N 3.894 125.095 121.223 -0.036 0.000 2.326 260 L HA 0.472 4.812 4.340 -0.000 0.000 0.278 260 L C -0.709 176.145 176.870 -0.026 0.000 1.092 260 L CA -0.481 54.348 54.840 -0.019 0.000 0.810 260 L CB 1.105 43.165 42.059 0.002 0.000 1.153 260 L HN 0.321 nan 8.230 nan 0.000 0.439 261 L N 2.809 124.021 121.223 -0.018 0.000 2.323 261 L HA 0.456 4.795 4.340 -0.000 0.000 0.265 261 L C 0.063 176.928 176.870 -0.007 0.000 1.012 261 L CA -0.604 54.214 54.840 -0.036 0.000 0.820 261 L CB 1.366 43.381 42.059 -0.074 0.000 1.334 261 L HN 0.503 nan 8.230 nan 0.000 0.427 262 N N 0.847 119.536 118.700 -0.019 0.000 2.686 262 N HA -0.166 4.574 4.740 -0.000 0.000 0.261 262 N C -0.075 175.445 175.510 0.015 0.000 1.001 262 N CA 1.078 54.123 53.050 -0.007 0.000 0.764 262 N CB -0.953 37.524 38.487 -0.017 0.000 0.898 262 N HN 0.902 nan 8.380 nan 0.000 0.544 263 G N -1.288 107.530 108.800 0.031 0.000 2.816 263 G HA2 0.661 4.621 3.960 -0.000 0.000 0.288 263 G HA3 0.661 4.621 3.960 -0.000 0.000 0.288 263 G C -0.298 174.650 174.900 0.080 0.000 1.334 263 G CA -0.113 45.023 45.100 0.059 0.000 0.978 263 G HN 0.296 nan 8.290 nan 0.000 0.493 264 S N -1.016 114.764 115.700 0.134 0.000 2.592 264 S HA 0.657 5.126 4.470 -0.000 0.000 0.271 264 S C -0.250 174.428 174.600 0.131 0.000 1.326 264 S CA -0.310 57.991 58.200 0.168 0.000 1.024 264 S CB 1.035 64.415 63.200 0.299 0.000 0.921 264 S HN 0.441 nan 8.310 nan 0.000 0.527 265 L N 1.022 122.307 121.223 0.103 0.000 2.260 265 L HA 0.830 5.170 4.340 -0.000 0.000 0.265 265 L C 0.400 177.313 176.870 0.073 0.000 1.015 265 L CA -1.053 53.829 54.840 0.070 0.000 0.826 265 L CB 0.704 42.788 42.059 0.042 0.000 1.373 265 L HN 0.900 nan 8.230 nan 0.000 0.450 266 A N -0.515 122.334 122.820 0.048 0.000 2.327 266 A HA 0.428 4.748 4.320 -0.000 0.000 0.283 266 A C 0.875 178.480 177.584 0.036 0.000 1.127 266 A CA -0.200 51.867 52.037 0.050 0.000 0.810 266 A CB 0.144 19.164 19.000 0.033 0.000 1.066 266 A HN 0.900 nan 8.150 nan 0.000 0.492 267 E N 1.708 121.930 120.200 0.037 0.000 2.107 267 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 267 E C 0.762 177.373 176.600 0.018 0.000 0.982 267 E CA 1.338 57.753 56.400 0.025 0.000 0.809 267 E CB -0.015 29.698 29.700 0.022 0.000 0.756 267 E HN 0.828 nan 8.360 nan 0.000 0.459 268 E N 1.282 121.495 120.200 0.022 0.000 3.145 268 E HA 0.030 4.380 4.350 -0.000 0.000 0.412 268 E C 0.783 177.388 176.600 0.008 0.000 0.371 268 E CA 0.130 56.540 56.400 0.016 0.000 2.392 268 E CB 0.126 29.840 29.700 0.022 0.000 2.126 268 E HN 0.283 nan 8.360 nan 0.000 0.483 269 E N 0.767 120.971 120.200 0.008 0.000 2.601 269 E HA 0.366 4.716 4.350 -0.000 0.000 0.250 269 E C -0.418 176.178 176.600 -0.006 0.000 1.099 269 E CA -0.732 55.666 56.400 -0.003 0.000 0.968 269 E CB 0.593 30.291 29.700 -0.003 0.000 1.290 269 E HN 0.062 nan 8.360 nan 0.000 0.505 270 I N 0.368 120.927 120.570 -0.019 0.000 2.696 270 I HA 0.089 4.259 4.170 -0.000 0.000 0.284 270 I C -0.309 175.803 176.117 -0.009 0.000 1.129 270 I CA -0.335 60.951 61.300 -0.025 0.000 1.410 270 I CB 0.668 38.640 38.000 -0.047 0.000 1.399 270 I HN 0.201 nan 8.210 nan 0.000 0.579 271 V N 6.283 126.191 119.914 -0.009 0.000 2.419 271 V HA 0.375 4.495 4.120 -0.000 0.000 0.287 271 V C -0.101 176.003 176.094 0.016 0.000 1.017 271 V CA -0.603 61.699 62.300 0.003 0.000 0.844 271 V CB 1.118 32.932 31.823 -0.016 0.000 1.011 271 V HN 0.580 nan 8.190 nan 0.000 0.429 272 I N 2.552 123.164 120.570 0.071 0.000 2.325 272 I HA 0.661 4.830 4.170 -0.000 0.000 0.291 272 I C 0.080 176.340 176.117 0.238 0.000 1.019 272 I CA -0.280 61.109 61.300 0.149 0.000 1.302 272 I CB 0.557 38.681 38.000 0.205 0.000 1.401 272 I HN 0.451 nan 8.210 nan 0.000 0.485 273 R N 4.011 124.608 120.500 0.162 0.000 2.740 273 R HA 0.749 5.088 4.340 -0.000 0.000 0.282 273 R C -0.782 175.561 176.300 0.072 0.000 0.969 273 R CA -0.763 55.422 56.100 0.140 0.000 0.918 273 R CB 2.387 32.716 30.300 0.049 0.000 1.175 273 R HN 0.826 nan 8.270 nan 0.000 0.464 274 S N -0.401 115.199 115.700 -0.167 0.000 2.607 274 S HA 0.131 4.601 4.470 -0.000 0.000 0.273 274 S C 0.174 174.445 174.600 -0.550 0.000 1.148 274 S CA -0.669 57.270 58.200 -0.435 0.000 0.833 274 S CB 2.037 64.596 63.200 -1.068 0.000 1.130 274 S HN 0.777 nan 8.310 nan 0.000 0.470 275 E N 0.877 120.341 120.200 -1.227 0.000 2.086 275 E HA 0.078 4.428 4.350 -0.000 0.000 0.190 275 E C -0.170 176.026 176.600 -0.673 0.000 0.975 275 E CA 0.521 56.061 56.400 -1.434 0.000 0.813 275 E CB 0.141 28.831 29.700 -1.683 0.000 0.768 275 E HN 0.454 nan 8.360 nan 0.000 0.457 276 N N -0.874 117.491 118.700 -0.558 0.000 2.549 276 N HA 0.086 4.826 4.740 -0.000 0.000 0.290 276 N C -0.649 174.722 175.510 -0.232 0.000 1.122 276 N CA -0.314 52.548 53.050 -0.313 0.000 0.885 276 N CB 0.541 38.904 38.487 -0.206 0.000 1.455 276 N HN -0.104 nan 8.380 nan 0.000 0.521 277 F N 1.080 120.989 119.950 -0.070 0.000 2.146 277 F HA -0.061 4.466 4.527 0.000 0.000 0.298 277 F C 2.250 178.089 175.800 0.065 0.000 1.096 277 F CA 1.264 59.267 58.000 0.005 0.000 1.275 277 F CB -0.337 38.554 39.000 -0.181 0.000 1.008 277 F HN 0.449 nan 8.300 nan 0.000 0.480 278 T N -0.971 113.674 114.554 0.152 0.000 2.867 278 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 278 T C 0.949 175.703 174.700 0.089 0.000 1.057 278 T CA 0.635 62.801 62.100 0.110 0.000 1.136 278 T CB -0.524 68.363 68.868 0.033 0.000 0.874 278 T HN -0.041 nan 8.240 nan 0.000 0.466 279 N N 2.939 121.660 118.700 0.035 0.000 2.416 279 N HA 0.013 4.753 4.740 -0.000 0.000 0.265 279 N C 0.553 176.073 175.510 0.015 0.000 1.195 279 N CA -0.244 52.804 53.050 -0.003 0.000 0.943 279 N CB 0.441 38.891 38.487 -0.061 0.000 1.115 279 N HN 0.351 nan 8.380 nan 0.000 0.481 280 N N 2.822 121.531 118.700 0.015 0.000 2.521 280 N HA -0.013 4.727 4.740 -0.000 0.000 0.188 280 N C 0.880 176.376 175.510 -0.022 0.000 1.146 280 N CA 0.568 53.620 53.050 0.003 0.000 0.893 280 N CB 0.158 38.632 38.487 -0.022 0.000 0.975 280 N HN 0.377 nan 8.380 nan 0.000 0.451 281 A N -0.500 122.300 122.820 -0.032 0.000 2.218 281 A HA 0.128 4.448 4.320 -0.000 0.000 0.209 281 A C 0.525 178.075 177.584 -0.057 0.000 1.168 281 A CA 0.173 52.185 52.037 -0.041 0.000 0.804 281 A CB 0.086 19.061 19.000 -0.042 0.000 0.834 281 A HN -0.003 nan 8.150 nan 0.000 0.482 282 K N 1.873 122.227 120.400 -0.076 0.000 2.183 282 K HA 0.339 4.659 4.320 -0.000 0.000 0.274 282 K C 0.048 176.592 176.600 -0.094 0.000 1.009 282 K CA -0.127 56.081 56.287 -0.131 0.000 0.888 282 K CB 1.230 33.589 32.500 -0.234 0.000 1.078 282 K HN 0.399 nan 8.250 nan 0.000 0.459 283 T N -0.116 114.388 114.554 -0.084 0.000 2.860 283 T HA 0.355 4.704 4.350 -0.000 0.000 0.299 283 T C 0.694 175.391 174.700 -0.004 0.000 1.045 283 T CA -0.625 61.467 62.100 -0.014 0.000 1.071 283 T CB 0.544 69.423 68.868 0.018 0.000 0.985 283 T HN 0.270 nan 8.240 nan 0.000 0.537 284 I N 2.795 123.405 120.570 0.067 0.000 2.405 284 I HA 0.255 4.425 4.170 -0.000 0.000 0.280 284 I C 0.078 176.261 176.117 0.109 0.000 1.027 284 I CA -0.964 60.395 61.300 0.099 0.000 1.161 284 I CB 0.921 39.026 38.000 0.174 0.000 1.300 284 I HN 0.620 nan 8.210 nan 0.000 0.463 285 I N 6.821 127.469 120.570 0.130 0.000 2.483 285 I HA 0.076 4.245 4.170 -0.000 0.000 0.291 285 I C 0.307 176.461 176.117 0.062 0.000 1.112 285 I CA -0.023 61.334 61.300 0.096 0.000 1.350 285 I CB 0.732 38.788 38.000 0.094 0.000 1.419 285 I HN 0.132 nan 8.210 nan 0.000 0.523 286 V N 7.474 127.417 119.914 0.047 0.000 2.333 286 V HA 0.202 4.322 4.120 -0.000 0.000 0.274 286 V C 0.361 176.455 176.094 -0.001 0.000 1.028 286 V CA -0.582 61.733 62.300 0.025 0.000 0.851 286 V CB 1.306 33.144 31.823 0.024 0.000 1.000 286 V HN 0.708 nan 8.190 nan 0.000 0.456 287 Q N 4.784 124.569 119.800 -0.026 0.000 2.303 287 Q HA 0.566 4.906 4.340 -0.000 0.000 0.257 287 Q C -0.882 175.102 176.000 -0.028 0.000 0.941 287 Q CA -0.531 55.251 55.803 -0.035 0.000 0.931 287 Q CB 1.212 29.902 28.738 -0.079 0.000 1.215 287 Q HN 0.691 nan 8.270 nan 0.000 0.437 288 L N 3.059 124.270 121.223 -0.021 0.000 2.439 288 L HA 0.213 4.553 4.340 -0.000 0.000 0.261 288 L C 1.456 178.316 176.870 -0.016 0.000 1.153 288 L CA -0.433 54.388 54.840 -0.032 0.000 0.808 288 L CB 0.525 42.563 42.059 -0.035 0.000 1.126 288 L HN 0.812 nan 8.230 nan 0.000 0.460 289 N N 0.335 119.021 118.700 -0.024 0.000 2.282 289 N HA -0.024 4.716 4.740 -0.000 0.000 0.185 289 N C -0.089 175.414 175.510 -0.010 0.000 1.099 289 N CA 0.108 53.152 53.050 -0.010 0.000 0.878 289 N CB 0.757 39.237 38.487 -0.012 0.000 0.993 289 N HN 0.629 nan 8.380 nan 0.000 0.481 290 E N 1.391 121.579 120.200 -0.021 0.000 2.343 290 E HA 0.218 4.568 4.350 -0.000 0.000 0.260 290 E C -1.213 175.379 176.600 -0.014 0.000 0.908 290 E CA -0.624 55.766 56.400 -0.018 0.000 0.814 290 E CB 1.193 30.877 29.700 -0.028 0.000 1.302 290 E HN 0.204 nan 8.360 nan 0.000 0.408 291 S N 2.338 118.036 115.700 -0.003 0.000 2.525 291 S HA 0.306 4.776 4.470 -0.000 0.000 0.285 291 S C 0.318 174.921 174.600 0.006 0.000 1.283 291 S CA -0.792 57.410 58.200 0.003 0.000 1.072 291 S CB 0.743 63.944 63.200 0.001 0.000 0.867 291 S HN 0.319 nan 8.310 nan 0.000 0.492 292 V N 4.017 123.948 119.914 0.027 0.000 2.509 292 V HA 0.304 4.424 4.120 -0.000 0.000 0.284 292 V C 0.252 176.345 176.094 -0.002 0.000 1.047 292 V CA -0.844 61.480 62.300 0.041 0.000 0.952 292 V CB 1.388 33.299 31.823 0.146 0.000 0.988 292 V HN 0.829 nan 8.190 nan 0.000 0.469 293 V N 6.081 125.982 119.914 -0.021 0.000 2.509 293 V HA 0.465 4.585 4.120 -0.000 0.000 0.284 293 V C -0.075 175.969 176.094 -0.083 0.000 1.047 293 V CA -0.310 61.959 62.300 -0.051 0.000 0.952 293 V CB 1.538 33.336 31.823 -0.042 0.000 0.988 293 V HN 0.733 nan 8.190 nan 0.000 0.469 294 I N 4.065 124.567 120.570 -0.113 0.000 2.465 294 I HA 0.526 4.695 4.170 -0.000 0.000 0.291 294 I C -0.831 175.206 176.117 -0.133 0.000 1.014 294 I CA -0.517 60.698 61.300 -0.143 0.000 1.093 294 I CB 1.814 39.697 38.000 -0.196 0.000 1.267 294 I HN 0.567 nan 8.210 nan 0.000 0.431 295 N N 6.821 125.455 118.700 -0.110 0.000 2.621 295 N HA 0.329 5.069 4.740 -0.000 0.000 0.237 295 N C -1.239 174.202 175.510 -0.116 0.000 0.997 295 N CA -0.278 52.712 53.050 -0.099 0.000 0.918 295 N CB 1.101 39.553 38.487 -0.058 0.000 1.122 295 N HN 0.423 nan 8.380 nan 0.000 0.510 296 c N 0.530 119.029 118.600 -0.169 0.000 2.370 296 c HA 0.829 5.399 4.570 -0.000 0.000 0.354 296 c C 0.918 174.849 174.090 -0.265 0.000 1.218 296 c CA -0.408 55.786 56.329 -0.225 0.000 2.154 296 c CB 1.016 43.376 42.510 -0.251 0.000 2.391 296 c HN 0.666 nan 8.230 nan 0.000 0.540 297 T N 2.117 116.481 114.554 -0.316 0.000 3.289 297 T HA 0.291 4.641 4.350 -0.000 0.000 0.370 297 T C -1.351 173.230 174.700 -0.198 0.000 1.546 297 T CA -0.593 61.371 62.100 -0.228 0.000 1.144 297 T CB 0.699 69.455 68.868 -0.187 0.000 1.379 297 T HN 0.831 nan 8.240 nan 0.000 0.478 298 R N 5.163 125.678 120.500 0.025 0.000 2.198 298 R HA 0.439 4.779 4.340 -0.000 0.000 0.339 298 R C -2.235 174.090 176.300 0.041 0.000 1.020 298 R CA -1.940 54.195 56.100 0.059 0.000 0.864 298 R CB 0.815 31.181 30.300 0.111 0.000 1.105 298 R HN 0.465 nan 8.270 nan 0.000 0.463 299 P HA -0.061 nan 4.420 nan 0.000 0.269 299 P C -0.715 176.622 177.300 0.062 0.000 1.211 299 P CA 0.176 63.333 63.100 0.096 0.000 0.781 299 P CB 0.579 32.377 31.700 0.162 0.000 0.877 300 N N 0.673 119.403 118.700 0.050 0.000 2.378 300 N HA 0.034 4.774 4.740 -0.000 0.000 0.243 300 N C 0.851 176.382 175.510 0.034 0.000 1.137 300 N CA -0.206 52.865 53.050 0.035 0.000 0.862 300 N CB -0.569 37.934 38.487 0.027 0.000 1.116 300 N HN 0.236 nan 8.380 nan 0.000 0.499 301 N N 0.191 118.916 118.700 0.043 0.000 2.396 301 N HA -0.040 4.700 4.740 -0.000 0.000 0.180 301 N C 0.999 176.526 175.510 0.028 0.000 1.028 301 N CA 0.648 53.721 53.050 0.037 0.000 0.893 301 N CB 0.114 38.628 38.487 0.045 0.000 0.967 301 N HN 0.375 nan 8.380 nan 0.000 0.440 302 N N -0.187 118.529 118.700 0.026 0.000 2.132 302 N HA -0.058 4.682 4.740 -0.000 0.000 0.187 302 N C 0.365 175.885 175.510 0.016 0.000 1.038 302 N CA 0.956 54.019 53.050 0.021 0.000 0.846 302 N CB -0.900 37.599 38.487 0.020 0.000 1.012 302 N HN 0.250 nan 8.380 nan 0.000 0.429 303 T N 1.095 115.658 114.554 0.015 0.000 2.814 303 T HA 0.292 4.642 4.350 -0.000 0.000 0.297 303 T C 0.283 174.991 174.700 0.014 0.000 0.956 303 T CA -0.551 61.557 62.100 0.013 0.000 1.123 303 T CB 1.016 69.891 68.868 0.012 0.000 0.902 303 T HN -0.074 nan 8.240 nan 0.000 0.528 304 R N 3.475 123.982 120.500 0.013 0.000 2.369 304 R HA 0.326 4.666 4.340 -0.000 0.000 0.310 304 R C 0.107 176.415 176.300 0.014 0.000 1.141 304 R CA -0.297 55.811 56.100 0.013 0.000 1.116 304 R CB 0.519 30.826 30.300 0.012 0.000 1.135 304 R HN 0.692 nan 8.270 nan 0.000 0.529 305 K N 0.797 121.206 120.400 0.015 0.000 2.087 305 K HA 0.451 4.771 4.320 -0.000 0.000 0.255 305 K C 0.188 176.799 176.600 0.018 0.000 0.988 305 K CA -0.341 55.956 56.287 0.018 0.000 0.915 305 K CB 1.505 34.016 32.500 0.019 0.000 1.043 305 K HN 0.614 nan 8.250 nan 0.000 0.457 306 S N 0.627 116.340 115.700 0.023 0.000 2.615 306 S HA 0.557 5.027 4.470 -0.000 0.000 0.268 306 S C -1.345 173.272 174.600 0.029 0.000 1.146 306 S CA -1.008 57.205 58.200 0.022 0.000 0.818 306 S CB 0.763 63.974 63.200 0.019 0.000 1.111 306 S HN 0.466 nan 8.310 nan 0.000 0.465 307 I N 1.344 121.929 120.570 0.024 0.000 2.569 307 I HA 0.382 4.552 4.170 -0.000 0.000 0.290 307 I C -0.547 175.582 176.117 0.020 0.000 1.088 307 I CA -0.711 60.605 61.300 0.027 0.000 1.047 307 I CB 2.220 40.231 38.000 0.018 0.000 1.237 307 I HN 0.700 nan 8.210 nan 0.000 0.421 308 N N 5.912 124.627 118.700 0.025 0.000 2.442 308 N HA 0.442 5.182 4.740 -0.000 0.000 0.265 308 N C -0.679 174.835 175.510 0.005 0.000 1.138 308 N CA -0.133 52.927 53.050 0.018 0.000 0.956 308 N CB 1.324 39.827 38.487 0.027 0.000 1.067 308 N HN 0.382 nan 8.380 nan 0.000 0.474 313 P HA 0.395 nan 4.420 nan 0.000 0.271 313 P C 0.971 178.267 177.300 -0.006 0.000 1.220 313 P CA 1.536 64.632 63.100 -0.006 0.000 0.768 313 P CB 1.095 32.793 31.700 -0.004 0.000 0.848 314 G N 1.808 110.603 108.800 -0.009 0.000 2.168 314 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.263 314 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.263 314 G C 0.432 175.325 174.900 -0.011 0.000 0.977 314 G CA 0.035 45.129 45.100 -0.009 0.000 0.659 314 G HN 0.660 nan 8.290 nan 0.000 0.533 315 R N 0.986 121.477 120.500 -0.016 0.000 2.340 315 R HA 0.692 5.032 4.340 -0.000 0.000 0.300 315 R C 0.753 177.023 176.300 -0.050 0.000 1.069 315 R CA 0.637 56.725 56.100 -0.020 0.000 0.984 315 R CB 0.421 30.713 30.300 -0.014 0.000 1.003 315 R HN 0.677 nan 8.270 nan 0.000 0.459 316 A N 4.297 127.075 122.820 -0.070 0.000 2.257 316 A HA 0.460 4.780 4.320 -0.000 0.000 0.289 316 A C -0.541 176.909 177.584 -0.224 0.000 1.095 316 A CA -0.599 51.332 52.037 -0.177 0.000 0.836 316 A CB 0.504 19.358 19.000 -0.244 0.000 1.111 316 A HN 0.714 nan 8.150 nan 0.000 0.497 317 L N 1.608 122.623 121.223 -0.347 0.000 2.426 317 L HA 0.334 4.674 4.340 -0.000 0.000 0.255 317 L C -1.290 175.408 176.870 -0.286 0.000 1.080 317 L CA -0.256 54.443 54.840 -0.235 0.000 0.960 317 L CB -0.441 41.531 42.059 -0.146 0.000 1.326 317 L HN 0.632 nan 8.230 nan 0.000 0.441 318 Y N 0.192 120.492 120.300 0.001 0.000 2.545 318 Y HA 0.589 5.139 4.550 -0.000 0.000 0.324 318 Y C 0.778 176.679 175.900 0.001 0.000 1.220 318 Y CA -0.969 57.132 58.100 0.001 0.000 1.290 318 Y CB 1.755 40.216 38.460 0.001 0.000 1.355 318 Y HN 0.149 nan 8.280 nan 0.000 0.516 319 T N 0.416 115.089 114.554 0.198 0.000 2.848 319 T HA 0.340 4.689 4.350 -0.000 0.000 0.285 319 T C -0.773 173.969 174.700 0.071 0.000 0.995 319 T CA -1.043 61.116 62.100 0.100 0.000 0.970 319 T CB 0.810 69.719 68.868 0.070 0.000 0.976 319 T HN 0.612 nan 8.240 nan 0.000 0.441 320 T N 0.664 115.248 114.554 0.049 0.000 2.762 320 T HA 0.638 4.988 4.350 -0.000 0.000 0.303 320 T C 0.528 175.239 174.700 0.020 0.000 0.977 320 T CA -0.805 61.312 62.100 0.028 0.000 0.961 320 T CB 0.652 69.535 68.868 0.025 0.000 0.944 320 T HN 0.659 nan 8.240 nan 0.000 0.481 321 G N 2.837 111.645 108.800 0.014 0.000 2.400 321 G HA2 0.715 4.675 3.960 -0.000 0.000 0.333 321 G HA3 0.715 4.675 3.960 -0.000 0.000 0.333 321 G C -0.866 174.038 174.900 0.006 0.000 1.143 321 G CA -1.030 44.077 45.100 0.011 0.000 0.914 321 G HN 0.845 nan 8.290 nan 0.000 0.480 322 I N 1.231 121.805 120.570 0.006 0.000 2.619 322 I HA 0.325 4.495 4.170 -0.000 0.000 0.292 322 I C 0.428 176.549 176.117 0.007 0.000 1.100 322 I CA -0.721 60.583 61.300 0.007 0.000 1.043 322 I CB 2.482 40.485 38.000 0.006 0.000 1.239 322 I HN 0.675 nan 8.210 nan 0.000 0.420 323 I N 0.625 121.201 120.570 0.009 0.000 4.439 323 I HA 0.550 4.720 4.170 -0.000 0.000 0.331 323 I C 0.490 176.614 176.117 0.011 0.000 1.345 323 I CA -0.110 61.195 61.300 0.009 0.000 1.193 323 I CB 1.079 39.085 38.000 0.010 0.000 1.221 323 I HN 0.498 nan 8.210 nan 0.000 0.429 324 G N 0.611 109.419 108.800 0.014 0.000 2.630 324 G HA2 0.321 4.281 3.960 -0.000 0.000 0.296 324 G HA3 0.321 4.281 3.960 -0.000 0.000 0.296 324 G C -1.759 173.151 174.900 0.017 0.000 1.285 324 G CA -0.350 44.760 45.100 0.017 0.000 0.958 324 G HN 0.067 nan 8.290 nan 0.000 0.479 325 D N 0.630 121.042 120.400 0.020 0.000 2.348 325 D HA 0.010 4.650 4.640 -0.000 0.000 0.259 325 D C 1.850 178.160 176.300 0.017 0.000 1.296 325 D CA -0.545 53.465 54.000 0.017 0.000 0.931 325 D CB 0.395 41.207 40.800 0.020 0.000 1.067 325 D HN 0.369 nan 8.370 nan 0.000 0.503 326 I N 1.128 121.703 120.570 0.009 0.000 3.369 326 I HA -0.013 4.157 4.170 -0.000 0.000 0.288 326 I C 0.894 177.005 176.117 -0.011 0.000 1.321 326 I CA 0.514 61.816 61.300 0.004 0.000 1.358 326 I CB 0.088 38.087 38.000 -0.001 0.000 1.038 326 I HN 0.144 nan 8.210 nan 0.000 0.516 327 R N 0.779 121.272 120.500 -0.011 0.000 2.437 327 R HA 0.214 4.554 4.340 -0.000 0.000 0.257 327 R C 0.458 176.744 176.300 -0.023 0.000 0.927 327 R CA -0.148 55.930 56.100 -0.038 0.000 1.078 327 R CB 0.386 30.666 30.300 -0.034 0.000 1.161 327 R HN 0.514 nan 8.270 nan 0.000 0.529 328 Q N 1.312 121.126 119.800 0.023 0.000 2.303 328 Q HA 0.537 4.877 4.340 -0.000 0.000 0.257 328 Q C -1.207 174.866 176.000 0.120 0.000 0.941 328 Q CA -0.247 55.596 55.803 0.067 0.000 0.931 328 Q CB 1.514 30.296 28.738 0.072 0.000 1.215 328 Q HN 0.121 nan 8.270 nan 0.000 0.437 329 A N 3.707 126.623 122.820 0.160 0.000 2.726 329 A HA 0.880 5.200 4.320 -0.000 0.000 0.248 329 A C -1.423 176.307 177.584 0.242 0.000 1.249 329 A CA -0.326 51.819 52.037 0.181 0.000 0.846 329 A CB 1.022 20.183 19.000 0.269 0.000 1.391 329 A HN 1.036 nan 8.150 nan 0.000 0.497 330 H N -3.886 115.264 119.070 0.133 0.000 3.005 330 H HA 0.594 5.150 4.556 -0.000 0.000 0.311 330 H C -1.411 173.943 175.328 0.043 0.000 1.366 330 H CA -0.971 55.125 56.048 0.081 0.000 1.210 330 H CB 0.366 30.159 29.762 0.051 0.000 1.894 330 H HN 0.667 nan 8.280 nan 0.000 0.520 331 c N 1.756 120.424 118.600 0.113 0.000 2.707 331 c HA 0.659 5.229 4.570 -0.000 0.000 0.313 331 c C -0.642 173.471 174.090 0.037 0.000 1.209 331 c CA -0.751 55.591 56.329 0.021 0.000 1.635 331 c CB 1.247 43.747 42.510 -0.018 0.000 2.206 331 c HN 0.801 nan 8.230 nan 0.000 0.485 332 N N 1.141 119.839 118.700 -0.003 0.000 2.361 332 N HA 0.854 5.594 4.740 -0.000 0.000 0.302 332 N C -1.275 174.187 175.510 -0.080 0.000 1.074 332 N CA -0.353 52.685 53.050 -0.021 0.000 0.850 332 N CB 1.201 39.694 38.487 0.009 0.000 1.228 332 N HN 0.557 nan 8.380 nan 0.000 0.491 333 L N 0.242 121.406 121.223 -0.099 0.000 2.445 333 L HA 0.432 4.772 4.340 -0.000 0.000 0.262 333 L C -0.335 176.492 176.870 -0.072 0.000 0.974 333 L CA -0.970 53.793 54.840 -0.128 0.000 0.822 333 L CB 2.087 43.987 42.059 -0.264 0.000 1.339 333 L HN 0.538 nan 8.230 nan 0.000 0.409 334 S N 0.703 116.381 115.700 -0.037 0.000 2.457 334 S HA 0.033 4.502 4.470 -0.000 0.000 0.294 334 S C 0.808 175.423 174.600 0.024 0.000 1.201 334 S CA -0.575 57.622 58.200 -0.004 0.000 1.112 334 S CB 1.016 64.219 63.200 0.005 0.000 1.018 334 S HN 0.674 nan 8.310 nan 0.000 0.511 335 K N 4.074 124.485 120.400 0.017 0.000 2.034 335 K HA -0.239 4.081 4.320 -0.000 0.000 0.214 335 K C 2.059 178.693 176.600 0.058 0.000 1.051 335 K CA 2.635 58.948 56.287 0.042 0.000 0.931 335 K CB -1.351 31.167 32.500 0.030 0.000 0.715 335 K HN 0.802 nan 8.250 nan 0.000 0.446 336 T N -1.168 113.405 114.554 0.031 0.000 2.708 336 T HA -0.190 4.160 4.350 -0.000 0.000 0.266 336 T C 1.965 176.664 174.700 -0.002 0.000 1.037 336 T CA 1.484 63.593 62.100 0.014 0.000 1.146 336 T CB -0.497 68.375 68.868 0.007 0.000 0.865 336 T HN 0.381 nan 8.240 nan 0.000 0.435 337 Q N -0.428 119.382 119.800 0.015 0.000 2.030 337 Q HA -0.097 4.243 4.340 -0.000 0.000 0.204 337 Q C 2.138 178.136 176.000 -0.003 0.000 0.986 337 Q CA 1.548 57.354 55.803 0.005 0.000 0.843 337 Q CB -0.337 28.418 28.738 0.029 0.000 0.904 337 Q HN 0.706 nan 8.270 nan 0.000 0.420 338 W N 1.939 123.140 121.300 -0.164 0.000 2.363 338 W HA -0.208 4.451 4.660 -0.000 0.000 0.296 338 W C 1.786 178.122 176.519 -0.305 0.000 1.212 338 W CA 1.498 58.705 57.345 -0.230 0.000 1.260 338 W CB 0.042 29.365 29.460 -0.228 0.000 1.131 338 W HN 0.296 nan 8.180 nan 0.000 0.530 339 E N 0.546 120.629 120.200 -0.195 0.000 2.031 339 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 339 E C 1.662 177.966 176.600 -0.492 0.000 0.994 339 E CA 1.563 57.740 56.400 -0.372 0.000 0.800 339 E CB -0.687 28.939 29.700 -0.123 0.000 0.752 339 E HN 0.423 nan 8.360 nan 0.000 0.447 340 N N -0.692 117.833 118.700 -0.291 0.000 2.443 340 N HA -0.094 4.646 4.740 -0.000 0.000 0.184 340 N C 1.489 176.799 175.510 -0.334 0.000 1.037 340 N CA 1.173 54.072 53.050 -0.252 0.000 0.896 340 N CB 0.073 38.477 38.487 -0.138 0.000 0.959 340 N HN 0.119 nan 8.380 nan 0.000 0.442 341 T N 0.889 115.170 114.554 -0.456 0.000 2.852 341 T HA 0.059 4.408 4.350 -0.000 0.000 0.256 341 T C 1.962 176.245 174.700 -0.695 0.000 1.038 341 T CA 0.437 62.221 62.100 -0.527 0.000 1.141 341 T CB -0.050 68.459 68.868 -0.599 0.000 0.869 341 T HN 0.112 nan 8.240 nan 0.000 0.439 342 L N 1.355 121.962 121.223 -1.027 0.000 1.994 342 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 342 L C 2.860 179.256 176.870 -0.790 0.000 1.071 342 L CA 1.816 55.958 54.840 -1.164 0.000 0.745 342 L CB -0.697 40.350 42.059 -1.687 0.000 0.892 342 L HN 0.502 nan 8.230 nan 0.000 0.431 343 E N -0.689 119.042 120.200 -0.783 0.000 2.401 343 E HA -0.243 4.107 4.350 -0.000 0.000 0.199 343 E C 1.880 178.392 176.600 -0.147 0.000 1.023 343 E CA 0.770 56.982 56.400 -0.314 0.000 0.859 343 E CB -0.047 29.545 29.700 -0.181 0.000 0.780 343 E HN 0.501 nan 8.360 nan 0.000 0.523 344 Q N 0.400 120.065 119.800 -0.226 0.000 2.250 344 Q HA 0.099 4.439 4.340 -0.000 0.000 0.200 344 Q C 2.307 178.240 176.000 -0.111 0.000 0.941 344 Q CA 0.668 56.386 55.803 -0.142 0.000 0.872 344 Q CB 0.139 28.782 28.738 -0.160 0.000 0.965 344 Q HN 0.482 nan 8.270 nan 0.000 0.480 345 I N 0.514 120.991 120.570 -0.154 0.000 2.252 345 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 345 I C 2.300 178.413 176.117 -0.008 0.000 1.102 345 I CA 1.000 62.251 61.300 -0.083 0.000 1.385 345 I CB -0.479 37.466 38.000 -0.092 0.000 1.064 345 I HN -0.013 nan 8.210 nan 0.000 0.414 346 A N 1.315 124.178 122.820 0.072 0.000 1.978 346 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 346 A C 2.247 179.870 177.584 0.064 0.000 1.170 346 A CA 1.348 53.461 52.037 0.128 0.000 0.636 346 A CB -0.546 18.648 19.000 0.323 0.000 0.810 346 A HN 0.316 nan 8.150 nan 0.000 0.448 347 I N -0.361 120.232 120.570 0.039 0.000 2.252 347 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 347 I C 2.092 178.216 176.117 0.011 0.000 1.102 347 I CA 1.298 62.614 61.300 0.027 0.000 1.385 347 I CB -1.020 36.986 38.000 0.011 0.000 1.064 347 I HN 0.197 nan 8.210 nan 0.000 0.414 348 K N 0.721 121.118 120.400 -0.005 0.000 2.217 348 K HA 0.017 4.337 4.320 -0.000 0.000 0.202 348 K C 2.162 178.761 176.600 -0.002 0.000 1.051 348 K CA 0.767 57.049 56.287 -0.008 0.000 0.952 348 K CB -0.257 32.236 32.500 -0.012 0.000 0.736 348 K HN 0.349 nan 8.250 nan 0.000 0.453 349 L N 0.378 121.596 121.223 -0.008 0.000 2.095 349 L HA -0.081 4.259 4.340 -0.000 0.000 0.204 349 L C 2.259 179.189 176.870 0.100 0.000 1.080 349 L CA 1.027 55.877 54.840 0.016 0.000 0.759 349 L CB -0.315 41.638 42.059 -0.176 0.000 0.914 349 L HN 0.050 nan 8.230 nan 0.000 0.439 350 K N 0.596 121.032 120.400 0.061 0.000 2.147 350 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 350 K C 0.776 177.409 176.600 0.055 0.000 1.049 350 K CA 1.060 57.391 56.287 0.074 0.000 0.936 350 K CB -0.030 32.504 32.500 0.057 0.000 0.722 350 K HN 0.393 nan 8.250 nan 0.000 0.446 351 E N 0.496 120.711 120.200 0.026 0.000 2.351 351 E HA -0.014 4.336 4.350 -0.000 0.000 0.236 351 E C 0.745 177.314 176.600 -0.052 0.000 1.341 351 E CA -0.064 56.331 56.400 -0.008 0.000 1.579 351 E CB 0.470 30.162 29.700 -0.013 0.000 1.393 351 E HN 0.130 nan 8.360 nan 0.000 0.438 352 Q N -1.517 118.258 119.800 -0.042 0.000 2.038 352 Q HA 0.118 4.458 4.340 -0.000 0.000 0.202 352 Q C 0.546 176.370 176.000 -0.294 0.000 0.690 352 Q CA 0.385 56.059 55.803 -0.216 0.000 0.834 352 Q CB 0.314 28.889 28.738 -0.273 0.000 1.250 352 Q HN 0.372 nan 8.270 nan 0.000 0.430 353 F N 0.007 119.889 119.950 -0.114 0.000 2.727 353 F HA 0.527 5.054 4.527 -0.000 0.000 0.302 353 F C 0.915 176.694 175.800 -0.034 0.000 1.107 353 F CA 0.667 58.633 58.000 -0.057 0.000 1.277 353 F CB 1.910 40.913 39.000 0.005 0.000 1.079 353 F HN 0.099 nan 8.300 nan 0.000 0.594 354 G N 0.458 109.333 108.800 0.126 0.000 2.435 354 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.603 354 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.603 354 G C -0.349 174.588 174.900 0.062 0.000 1.496 354 G CA -0.822 44.318 45.100 0.067 0.000 0.896 354 G HN -0.107 nan 8.290 nan 0.000 0.657 355 N N 0.458 119.180 118.700 0.036 0.000 2.270 355 N HA -0.079 4.661 4.740 -0.000 0.000 0.181 355 N C 1.816 177.344 175.510 0.030 0.000 1.016 355 N CA 1.057 54.126 53.050 0.032 0.000 0.870 355 N CB -0.001 38.498 38.487 0.020 0.000 0.979 355 N HN 0.503 nan 8.380 nan 0.000 0.431 356 N N 0.662 119.378 118.700 0.027 0.000 2.512 356 N HA -0.039 4.700 4.740 -0.000 0.000 0.183 356 N C 0.311 175.835 175.510 0.024 0.000 1.073 356 N CA 0.475 53.537 53.050 0.021 0.000 0.911 356 N CB 0.103 38.599 38.487 0.015 0.000 0.964 356 N HN 0.159 nan 8.380 nan 0.000 0.447 357 K N -0.049 120.374 120.400 0.037 0.000 2.258 357 K HA 0.173 4.493 4.320 -0.000 0.000 0.264 357 K C -0.564 176.053 176.600 0.028 0.000 1.007 357 K CA 0.169 56.478 56.287 0.037 0.000 0.941 357 K CB 0.576 33.116 32.500 0.067 0.000 0.966 357 K HN -0.116 nan 8.250 nan 0.000 0.480 358 T N 3.750 118.310 114.554 0.011 0.000 2.859 358 T HA 0.513 4.863 4.350 -0.000 0.000 0.281 358 T C -0.516 174.192 174.700 0.014 0.000 1.005 358 T CA -0.745 61.360 62.100 0.008 0.000 1.025 358 T CB 0.510 69.371 68.868 -0.012 0.000 0.977 358 T HN 0.456 nan 8.240 nan 0.000 0.458 359 I N 0.917 121.511 120.570 0.040 0.000 2.412 359 I HA 0.727 4.896 4.170 -0.000 0.000 0.296 359 I C -0.608 175.542 176.117 0.055 0.000 0.987 359 I CA -0.876 60.462 61.300 0.063 0.000 1.180 359 I CB 0.718 38.779 38.000 0.101 0.000 1.340 359 I HN 0.560 nan 8.210 nan 0.000 0.455 360 I N 4.773 125.349 120.570 0.010 0.000 2.692 360 I HA 0.431 4.601 4.170 -0.000 0.000 0.293 360 I C -1.316 174.807 176.117 0.009 0.000 1.200 360 I CA -0.354 60.985 61.300 0.064 0.000 1.036 360 I CB 2.145 40.157 38.000 0.021 0.000 1.258 360 I HN 0.388 nan 8.210 nan 0.000 0.421 361 F N 3.703 123.859 119.950 0.342 0.000 2.443 361 F HA 0.531 5.057 4.527 -0.000 0.000 0.335 361 F C 0.170 176.138 175.800 0.281 0.000 1.104 361 F CA -0.488 57.727 58.000 0.359 0.000 1.013 361 F CB 1.569 40.832 39.000 0.438 0.000 1.136 361 F HN 0.367 nan 8.300 nan 0.000 0.470 362 N N 2.510 121.436 118.700 0.377 0.000 2.277 362 N HA 0.524 5.264 4.740 -0.000 0.000 0.286 362 N C -2.909 172.735 175.510 0.223 0.000 1.140 362 N CA -2.183 51.020 53.050 0.255 0.000 0.799 362 N CB 2.408 40.974 38.487 0.132 0.000 1.596 362 N HN 0.041 nan 8.380 nan 0.000 0.473 363 P HA 0.025 nan 4.420 nan 0.000 0.272 363 P C -0.447 176.891 177.300 0.064 0.000 1.248 363 P CA -0.182 63.016 63.100 0.164 0.000 0.799 363 P CB 0.392 32.198 31.700 0.178 0.000 0.997 364 S N -0.486 115.236 115.700 0.037 0.000 2.562 364 S HA 0.062 4.531 4.470 -0.000 0.000 0.281 364 S C 1.564 176.180 174.600 0.027 0.000 1.333 364 S CA 0.228 58.435 58.200 0.011 0.000 1.052 364 S CB -0.192 63.020 63.200 0.019 0.000 0.884 364 S HN 0.495 nan 8.310 nan 0.000 0.506 365 S N 4.161 119.868 115.700 0.013 0.000 2.348 365 S HA 0.300 4.770 4.470 -0.000 0.000 0.221 365 S C 1.061 175.673 174.600 0.019 0.000 1.033 365 S CA 0.581 58.788 58.200 0.012 0.000 1.010 365 S CB -0.878 62.322 63.200 -0.000 0.000 0.891 365 S HN 1.352 nan 8.310 nan 0.000 0.442 366 G N -1.723 107.088 108.800 0.020 0.000 2.321 366 G HA2 0.580 4.540 3.960 -0.000 0.000 0.296 366 G HA3 0.580 4.540 3.960 -0.000 0.000 0.296 366 G C -0.242 174.672 174.900 0.023 0.000 1.287 366 G CA -0.110 45.003 45.100 0.022 0.000 0.846 366 G HN 1.561 nan 8.290 nan 0.000 0.508 367 G N -0.987 107.826 108.800 0.021 0.000 2.362 367 G HA2 0.375 4.335 3.960 -0.000 0.000 0.517 367 G HA3 0.375 4.335 3.960 -0.000 0.000 0.517 367 G C -1.096 173.820 174.900 0.027 0.000 1.256 367 G CA 0.072 45.186 45.100 0.023 0.000 1.027 367 G HN 1.051 nan 8.290 nan 0.000 0.491 368 D N 1.431 121.850 120.400 0.032 0.000 2.506 368 D HA 0.279 4.919 4.640 -0.000 0.000 0.234 368 D C -0.992 175.339 176.300 0.052 0.000 1.143 368 D CA -0.450 53.572 54.000 0.036 0.000 0.871 368 D CB 0.667 41.497 40.800 0.050 0.000 1.190 368 D HN 0.079 nan 8.370 nan 0.000 0.459 369 P HA -0.200 nan 4.420 nan 0.000 0.217 369 P C 0.920 178.330 177.300 0.182 0.000 1.158 369 P CA 1.453 64.560 63.100 0.012 0.000 0.887 369 P CB 0.242 31.829 31.700 -0.188 0.000 0.792 370 E N -1.213 119.150 120.200 0.272 0.000 2.209 370 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 370 E C 1.925 178.656 176.600 0.218 0.000 0.993 370 E CA 0.985 57.593 56.400 0.346 0.000 0.819 370 E CB -0.729 29.122 29.700 0.250 0.000 0.745 370 E HN 0.349 nan 8.360 nan 0.000 0.477 371 I N -0.441 120.223 120.570 0.156 0.000 2.556 371 I HA -0.117 4.053 4.170 -0.000 0.000 0.251 371 I C 2.061 178.247 176.117 0.115 0.000 1.105 371 I CA 0.426 61.795 61.300 0.116 0.000 1.436 371 I CB -0.120 37.926 38.000 0.076 0.000 1.139 371 I HN 0.034 nan 8.210 nan 0.000 0.438 372 V N -1.180 118.800 119.914 0.110 0.000 2.720 372 V HA -0.071 4.049 4.120 -0.000 0.000 0.256 372 V C 0.974 177.157 176.094 0.149 0.000 1.082 372 V CA 1.295 63.657 62.300 0.103 0.000 1.101 372 V CB -1.863 30.008 31.823 0.080 0.000 0.693 372 V HN 0.554 nan 8.190 nan 0.000 0.479 373 T N -1.812 112.863 114.554 0.200 0.000 2.879 373 T HA 0.413 4.763 4.350 -0.000 0.000 0.290 373 T C -0.494 174.390 174.700 0.308 0.000 0.993 373 T CA -0.403 61.851 62.100 0.256 0.000 0.975 373 T CB 1.260 70.285 68.868 0.261 0.000 0.981 373 T HN 0.485 nan 8.240 nan 0.000 0.439 374 H N 3.677 122.883 119.070 0.226 0.000 3.342 374 H HA 0.336 4.892 4.556 -0.000 0.000 0.233 374 H C 0.486 175.973 175.328 0.265 0.000 0.967 374 H CA 0.222 56.406 56.048 0.227 0.000 1.404 374 H CB -0.488 29.404 29.762 0.218 0.000 1.560 374 H HN 0.801 nan 8.280 nan 0.000 0.510 375 S N 4.435 120.195 115.700 0.100 0.000 2.730 375 S HA 0.752 5.222 4.470 -0.000 0.000 0.284 375 S C -0.478 174.142 174.600 0.033 0.000 1.153 375 S CA -0.090 57.996 58.200 -0.190 0.000 0.995 375 S CB 1.474 64.468 63.200 -0.343 0.000 1.058 375 S HN 0.799 nan 8.310 nan 0.000 0.552 376 F N -2.345 117.482 119.950 -0.206 0.000 3.069 376 F HA 0.474 5.001 4.527 -0.000 0.000 0.333 376 F C -1.712 174.137 175.800 0.082 0.000 1.111 376 F CA -1.162 56.814 58.000 -0.041 0.000 0.868 376 F CB 0.572 39.531 39.000 -0.068 0.000 1.409 376 F HN 0.703 nan 8.300 nan 0.000 0.450 377 N N 0.846 119.715 118.700 0.282 0.000 2.399 377 N HA 0.604 5.344 4.740 -0.000 0.000 0.295 377 N C -1.927 173.707 175.510 0.206 0.000 1.048 377 N CA -0.181 52.936 53.050 0.111 0.000 0.886 377 N CB 2.130 40.669 38.487 0.086 0.000 1.185 377 N HN 1.011 nan 8.380 nan 0.000 0.487 378 c N 2.320 120.989 118.600 0.115 0.000 2.599 378 c HA 0.611 5.181 4.570 -0.000 0.000 0.354 378 c C 0.940 175.076 174.090 0.076 0.000 1.092 378 c CA 0.525 56.931 56.329 0.128 0.000 1.280 378 c CB -0.451 42.127 42.510 0.112 0.000 1.829 378 c HN 0.975 nan 8.230 nan 0.000 0.454 379 G N 3.728 112.531 108.800 0.003 0.000 2.198 379 G HA2 0.201 4.161 3.960 -0.000 0.000 0.260 379 G HA3 0.201 4.161 3.960 -0.000 0.000 0.260 379 G C 1.394 176.243 174.900 -0.086 0.000 1.025 379 G CA 1.288 46.372 45.100 -0.026 0.000 0.769 379 G HN 2.934 nan 8.290 nan 0.000 0.507 380 G N -1.864 106.845 108.800 -0.152 0.000 2.159 380 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.256 380 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.256 380 G C 0.006 174.594 174.900 -0.520 0.000 0.977 380 G CA 0.983 45.903 45.100 -0.301 0.000 0.652 380 G HN 1.078 nan 8.290 nan 0.000 0.531 381 E N -0.663 119.257 120.200 -0.467 0.000 2.227 381 E HA 0.666 5.016 4.350 -0.000 0.000 0.268 381 E C -0.793 175.415 176.600 -0.653 0.000 0.907 381 E CA -0.905 55.173 56.400 -0.536 0.000 0.786 381 E CB 1.111 30.601 29.700 -0.351 0.000 1.191 381 E HN 0.091 nan 8.360 nan 0.000 0.411 382 F N 1.543 121.304 119.950 -0.315 0.000 2.385 382 F HA 0.373 4.900 4.527 0.000 0.000 0.360 382 F C 0.112 175.590 175.800 -0.536 0.000 1.122 382 F CA -0.577 57.224 58.000 -0.332 0.000 1.090 382 F CB 0.400 39.290 39.000 -0.184 0.000 1.150 382 F HN 0.279 nan 8.300 nan 0.000 0.472 383 F N 2.327 121.918 119.950 -0.597 0.000 2.399 383 F HA 0.516 5.043 4.527 -0.000 0.000 0.328 383 F C -0.672 174.669 175.800 -0.765 0.000 1.084 383 F CA -0.769 56.824 58.000 -0.679 0.000 1.053 383 F CB 1.095 39.408 39.000 -1.144 0.000 1.209 383 F HN 0.262 nan 8.300 nan 0.000 0.502 384 Y N 0.903 121.182 120.300 -0.036 0.000 2.315 384 Y HA 0.393 4.942 4.550 -0.000 0.000 0.324 384 Y C -0.914 175.029 175.900 0.071 0.000 1.062 384 Y CA -0.969 57.136 58.100 0.009 0.000 1.159 384 Y CB 1.590 40.058 38.460 0.013 0.000 1.145 384 Y HN 0.423 nan 8.280 nan 0.000 0.442 385 c N 3.346 122.073 118.600 0.211 0.000 2.271 385 c HA 0.236 4.806 4.570 -0.000 0.000 0.323 385 c C 0.659 174.881 174.090 0.220 0.000 1.245 385 c CA -1.220 55.237 56.329 0.214 0.000 1.548 385 c CB -0.002 42.640 42.510 0.221 0.000 2.214 385 c HN 0.807 nan 8.230 nan 0.000 0.477 386 N N 2.422 121.230 118.700 0.181 0.000 2.383 386 N HA -0.092 4.648 4.740 -0.000 0.000 0.295 386 N C 0.897 176.501 175.510 0.157 0.000 1.281 386 N CA 0.230 53.376 53.050 0.161 0.000 1.048 386 N CB 0.584 39.145 38.487 0.123 0.000 1.455 386 N HN 0.856 nan 8.380 nan 0.000 0.488 387 S N 1.491 117.316 115.700 0.209 0.000 2.815 387 S HA 0.047 4.517 4.470 -0.000 0.000 0.254 387 S C 1.261 176.000 174.600 0.232 0.000 1.197 387 S CA -0.512 57.806 58.200 0.197 0.000 1.216 387 S CB 0.188 63.582 63.200 0.324 0.000 0.871 387 S HN 0.353 nan 8.310 nan 0.000 0.473 388 T N 2.289 116.949 114.554 0.177 0.000 2.812 388 T HA -0.097 4.253 4.350 -0.000 0.000 0.264 388 T C 1.734 176.523 174.700 0.149 0.000 1.042 388 T CA 1.556 63.768 62.100 0.186 0.000 1.140 388 T CB -0.242 68.708 68.868 0.138 0.000 0.870 388 T HN 0.485 nan 8.240 nan 0.000 0.445 389 Q N 0.638 120.481 119.800 0.072 0.000 2.170 389 Q HA 0.033 4.373 4.340 -0.000 0.000 0.203 389 Q C 2.208 178.209 176.000 0.001 0.000 0.976 389 Q CA 0.818 56.644 55.803 0.040 0.000 0.858 389 Q CB -0.466 28.269 28.738 -0.004 0.000 0.907 389 Q HN 0.290 nan 8.270 nan 0.000 0.433 390 L N -0.860 120.278 121.223 -0.141 0.000 1.970 390 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 390 L C 0.934 177.702 176.870 -0.170 0.000 1.071 390 L CA 1.753 56.358 54.840 -0.392 0.000 0.751 390 L CB -0.912 40.580 42.059 -0.944 0.000 0.889 390 L HN 0.260 nan 8.230 nan 0.000 0.432 391 F N -0.547 119.550 119.950 0.245 0.000 2.987 391 F HA 0.213 4.740 4.527 0.000 0.000 0.302 391 F C 0.257 176.238 175.800 0.303 0.000 1.221 391 F CA -0.263 57.904 58.000 0.278 0.000 1.307 391 F CB -0.383 38.788 39.000 0.285 0.000 1.108 391 F HN -0.159 nan 8.300 nan 0.000 0.521 392 T N 1.758 116.539 114.554 0.379 0.000 2.934 392 T HA 0.241 4.591 4.350 -0.000 0.000 0.328 392 T C -1.469 173.474 174.700 0.404 0.000 1.068 392 T CA -0.549 61.761 62.100 0.350 0.000 1.018 392 T CB 0.930 69.941 68.868 0.239 0.000 1.009 392 T HN 0.435 nan 8.240 nan 0.000 0.471 393 W N 5.354 126.782 121.300 0.213 0.000 3.827 393 W HA 0.311 4.971 4.660 -0.000 0.000 0.307 393 W C -1.861 174.786 176.519 0.214 0.000 1.204 393 W CA -0.763 56.684 57.345 0.171 0.000 1.250 393 W CB 1.085 30.602 29.460 0.095 0.000 1.281 393 W HN 0.594 nan 8.180 nan 0.000 0.494 394 N N 4.923 123.292 118.700 -0.551 0.000 2.703 394 N HA 0.134 4.874 4.740 -0.000 0.000 0.283 394 N C -0.528 174.539 175.510 -0.738 0.000 1.851 394 N CA -0.299 52.422 53.050 -0.549 0.000 0.826 394 N CB 0.330 38.699 38.487 -0.197 0.000 1.239 394 N HN 0.421 nan 8.380 nan 0.000 0.495 414 I N 2.359 122.911 120.570 -0.030 0.000 2.598 414 I HA 0.123 4.293 4.170 -0.000 0.000 0.284 414 I C 0.283 176.366 176.117 -0.057 0.000 1.140 414 I CA 0.712 61.981 61.300 -0.052 0.000 1.420 414 I CB 0.261 38.197 38.000 -0.107 0.000 1.387 414 I HN 0.406 nan 8.210 nan 0.000 0.553 415 T N 7.992 122.525 114.554 -0.035 0.000 2.848 415 T HA 0.633 4.983 4.350 -0.000 0.000 0.285 415 T C -0.233 174.469 174.700 0.003 0.000 0.995 415 T CA -0.591 61.502 62.100 -0.011 0.000 0.970 415 T CB 1.817 70.683 68.868 -0.003 0.000 0.976 415 T HN 0.428 nan 8.240 nan 0.000 0.441 416 L N 1.370 122.608 121.223 0.025 0.000 2.354 416 L HA 0.861 5.201 4.340 -0.000 0.000 0.269 416 L C -3.034 173.899 176.870 0.105 0.000 1.005 416 L CA -2.931 51.938 54.840 0.048 0.000 0.819 416 L CB 1.231 43.305 42.059 0.025 0.000 1.311 416 L HN 0.246 nan 8.230 nan 0.000 0.423 417 P HA 0.323 nan 4.420 nan 0.000 0.275 417 P C -0.968 176.425 177.300 0.155 0.000 1.227 417 P CA -0.264 62.913 63.100 0.130 0.000 0.781 417 P CB 0.967 32.726 31.700 0.098 0.000 0.906 418 c N 2.665 121.372 118.600 0.179 0.000 3.236 418 c HA 0.690 5.260 4.570 -0.000 0.000 0.312 418 c C -0.411 173.779 174.090 0.166 0.000 1.374 418 c CA -0.713 55.738 56.329 0.203 0.000 1.455 418 c CB 2.325 45.003 42.510 0.279 0.000 1.834 418 c HN 0.545 nan 8.230 nan 0.000 0.460 419 R N 0.590 121.178 120.500 0.147 0.000 2.535 419 R HA 0.511 4.851 4.340 -0.000 0.000 0.274 419 R C -1.514 174.768 176.300 -0.030 0.000 1.090 419 R CA -0.479 55.653 56.100 0.053 0.000 0.930 419 R CB 1.458 31.789 30.300 0.053 0.000 1.223 419 R HN 0.637 nan 8.270 nan 0.000 0.441 420 I N 3.069 123.515 120.570 -0.207 0.000 2.496 420 I HA 0.123 4.293 4.170 -0.000 0.000 0.285 420 I C 0.251 176.342 176.117 -0.043 0.000 1.080 420 I CA 0.386 61.510 61.300 -0.293 0.000 1.404 420 I CB 0.659 38.413 38.000 -0.411 0.000 1.403 420 I HN 0.325 nan 8.210 nan 0.000 0.539 421 K N 5.061 125.523 120.400 0.104 0.000 2.267 421 K HA 0.350 4.670 4.320 -0.000 0.000 0.246 421 K C 0.090 176.795 176.600 0.175 0.000 0.954 421 K CA -0.657 55.706 56.287 0.127 0.000 0.824 421 K CB 2.338 34.909 32.500 0.119 0.000 1.167 421 K HN 0.513 nan 8.250 nan 0.000 0.431 422 Q N 0.652 120.525 119.800 0.122 0.000 2.259 422 Q HA 0.168 4.508 4.340 -0.000 0.000 0.201 422 Q C 0.051 176.143 176.000 0.153 0.000 0.938 422 Q CA 0.728 56.629 55.803 0.163 0.000 0.872 422 Q CB 0.358 29.152 28.738 0.093 0.000 0.971 422 Q HN 0.488 nan 8.270 nan 0.000 0.494 423 I N 2.902 123.514 120.570 0.071 0.000 2.282 423 I HA 0.191 4.360 4.170 -0.000 0.000 0.290 423 I C -0.511 175.622 176.117 0.027 0.000 1.090 423 I CA -0.671 60.644 61.300 0.026 0.000 1.231 423 I CB 0.258 38.251 38.000 -0.013 0.000 1.434 423 I HN 0.102 nan 8.210 nan 0.000 0.487 424 I N 2.911 123.508 120.570 0.044 0.000 2.648 424 I HA 0.534 4.704 4.170 -0.000 0.000 0.304 424 I C -0.451 175.686 176.117 0.033 0.000 1.009 424 I CA -0.651 60.681 61.300 0.053 0.000 1.114 424 I CB 1.091 39.062 38.000 -0.049 0.000 1.293 424 I HN 0.201 nan 8.210 nan 0.000 0.449 425 N N 5.546 124.283 118.700 0.063 0.000 2.422 425 N HA 0.429 5.169 4.740 -0.000 0.000 0.264 425 N C -0.530 175.033 175.510 0.088 0.000 1.063 425 N CA -0.244 52.839 53.050 0.055 0.000 0.959 425 N CB 0.823 39.345 38.487 0.058 0.000 1.087 425 N HN 0.687 nan 8.380 nan 0.000 0.483 426 M N 1.823 121.456 119.600 0.055 0.000 2.250 426 M HA -0.030 4.450 4.480 -0.000 0.000 0.337 426 M C 1.117 177.462 176.300 0.076 0.000 1.161 426 M CA 0.309 55.638 55.300 0.049 0.000 1.088 426 M CB 0.618 33.184 32.600 -0.057 0.000 1.639 426 M HN 0.732 nan 8.290 nan 0.000 0.447 427 W N 1.656 122.938 121.300 -0.030 0.000 2.630 427 W HA 0.039 4.700 4.660 0.001 0.000 0.271 427 W C 1.114 177.615 176.519 -0.030 0.000 1.244 427 W CA 0.184 57.505 57.345 -0.040 0.000 1.353 427 W CB -0.814 28.593 29.460 -0.088 0.000 1.080 427 W HN 0.663 nan 8.180 nan 0.000 0.594 428 Q N 1.547 120.660 119.800 -1.145 0.000 1.998 428 Q HA -0.194 4.145 4.340 -0.000 0.000 0.209 428 Q C 0.949 176.731 176.000 -0.364 0.000 1.002 428 Q CA 2.615 57.803 55.803 -1.026 0.000 0.858 428 Q CB -0.211 27.917 28.738 -1.018 0.000 0.932 428 Q HN 0.530 nan 8.270 nan 0.000 0.416 429 E N -1.051 118.999 120.200 -0.250 0.000 2.440 429 E HA 0.498 4.848 4.350 -0.000 0.000 0.263 429 E C -1.048 175.510 176.600 -0.070 0.000 0.938 429 E CA -0.885 55.447 56.400 -0.114 0.000 0.831 429 E CB 1.299 30.940 29.700 -0.098 0.000 1.456 429 E HN -0.150 nan 8.360 nan 0.000 0.427 430 V N 0.471 120.362 119.914 -0.039 0.000 2.427 430 V HA 0.615 4.735 4.120 -0.000 0.000 0.268 430 V C 0.464 176.543 176.094 -0.025 0.000 1.046 430 V CA 0.725 63.014 62.300 -0.020 0.000 0.970 430 V CB -0.330 31.487 31.823 -0.011 0.000 1.001 430 V HN 0.873 nan 8.190 nan 0.000 0.476 431 G N 4.751 113.539 108.800 -0.019 0.000 2.320 431 G HA2 0.319 4.279 3.960 -0.000 0.000 0.297 431 G HA3 0.319 4.279 3.960 -0.000 0.000 0.297 431 G C -1.532 173.357 174.900 -0.019 0.000 1.344 431 G CA -0.996 44.090 45.100 -0.023 0.000 0.851 431 G HN 0.504 nan 8.290 nan 0.000 0.567 432 K N -0.665 119.719 120.400 -0.027 0.000 2.238 432 K HA 0.871 5.191 4.320 -0.000 0.000 0.239 432 K C -0.334 176.232 176.600 -0.058 0.000 0.987 432 K CA -0.421 55.849 56.287 -0.030 0.000 0.857 432 K CB 2.337 34.819 32.500 -0.030 0.000 1.154 432 K HN 1.122 nan 8.250 nan 0.000 0.439 433 A N 1.407 124.180 122.820 -0.077 0.000 2.594 433 A HA 0.629 4.949 4.320 -0.000 0.000 0.295 433 A C -1.603 175.850 177.584 -0.217 0.000 1.071 433 A CA -0.708 51.222 52.037 -0.178 0.000 0.685 433 A CB 1.681 20.549 19.000 -0.220 0.000 1.285 433 A HN 0.691 nan 8.150 nan 0.000 0.405 434 M N 1.826 121.238 119.600 -0.314 0.000 2.253 434 M HA 0.633 5.113 4.480 -0.000 0.000 0.314 434 M C -1.935 174.171 176.300 -0.324 0.000 1.019 434 M CA -0.389 54.789 55.300 -0.203 0.000 0.932 434 M CB 1.364 33.905 32.600 -0.099 0.000 1.606 434 M HN 0.786 nan 8.290 nan 0.000 0.430 435 Y N 1.358 121.701 120.300 0.072 0.000 2.631 435 Y HA 0.747 5.297 4.550 0.000 0.000 0.328 435 Y C 0.560 176.494 175.900 0.056 0.000 1.118 435 Y CA -0.749 57.406 58.100 0.091 0.000 1.206 435 Y CB 1.210 39.783 38.460 0.188 0.000 1.337 435 Y HN 0.727 nan 8.280 nan 0.000 0.515 436 A N 1.726 124.682 122.820 0.227 0.000 2.406 436 A HA 0.412 4.732 4.320 -0.000 0.000 0.243 436 A C -2.452 175.185 177.584 0.088 0.000 1.082 436 A CA -1.250 50.854 52.037 0.112 0.000 0.786 436 A CB -0.647 18.402 19.000 0.081 0.000 1.029 436 A HN 0.450 nan 8.150 nan 0.000 0.495 437 P HA 0.199 nan 4.420 nan 0.000 0.271 437 P C -2.388 174.912 177.300 0.000 0.000 1.238 437 P CA -0.768 62.345 63.100 0.022 0.000 0.794 437 P CB -0.479 31.229 31.700 0.012 0.000 0.959 438 P HA 0.061 nan 4.420 nan 0.000 0.270 438 P C -0.399 176.884 177.300 -0.029 0.000 1.227 438 P CA 0.277 63.349 63.100 -0.046 0.000 0.788 438 P CB 0.068 31.733 31.700 -0.058 0.000 0.926 439 I N -1.909 118.641 120.570 -0.032 0.000 2.498 439 I HA 0.543 4.713 4.170 -0.000 0.000 0.301 439 I C 0.522 176.632 176.117 -0.013 0.000 0.984 439 I CA -1.502 59.786 61.300 -0.020 0.000 1.204 439 I CB 1.467 39.453 38.000 -0.023 0.000 1.362 439 I HN 0.293 nan 8.210 nan 0.000 0.471 440 R N 3.542 124.038 120.500 -0.007 0.000 2.811 440 R HA 0.588 4.927 4.340 -0.000 0.000 0.265 440 R C 0.527 176.827 176.300 -0.000 0.000 1.026 440 R CA 0.217 56.316 56.100 -0.002 0.000 1.142 440 R CB -0.278 30.022 30.300 0.001 0.000 1.027 440 R HN 1.181 nan 8.270 nan 0.000 0.465 441 G N 0.036 108.839 108.800 0.004 0.000 2.501 441 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.213 441 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.213 441 G C -1.269 173.637 174.900 0.011 0.000 1.158 441 G CA 0.082 45.185 45.100 0.006 0.000 1.079 441 G HN 0.836 nan 8.290 nan 0.000 0.586 442 Q N -0.299 119.507 119.800 0.010 0.000 2.413 442 Q HA 0.726 5.066 4.340 -0.000 0.000 0.276 442 Q C -1.230 174.781 176.000 0.018 0.000 1.099 442 Q CA -0.990 54.823 55.803 0.016 0.000 0.814 442 Q CB 1.797 30.542 28.738 0.013 0.000 1.379 442 Q HN 0.664 nan 8.270 nan 0.000 0.436 443 I N 2.942 123.533 120.570 0.036 0.000 2.468 443 I HA 0.500 4.670 4.170 -0.000 0.000 0.284 443 I C -0.728 175.407 176.117 0.031 0.000 1.038 443 I CA -0.539 60.796 61.300 0.058 0.000 1.083 443 I CB 1.820 39.902 38.000 0.136 0.000 1.223 443 I HN 0.484 nan 8.210 nan 0.000 0.443 444 R N 5.204 125.697 120.500 -0.012 0.000 2.621 444 R HA 0.774 5.114 4.340 -0.000 0.000 0.284 444 R C -1.897 174.360 176.300 -0.071 0.000 0.998 444 R CA -0.255 55.811 56.100 -0.058 0.000 0.895 444 R CB 2.286 32.558 30.300 -0.046 0.000 1.195 444 R HN 0.708 nan 8.270 nan 0.000 0.450 445 c N 1.823 120.356 118.600 -0.111 0.000 2.481 445 c HA 0.464 5.034 4.570 -0.000 0.000 0.324 445 c C -0.414 173.603 174.090 -0.123 0.000 1.170 445 c CA -0.558 55.708 56.329 -0.105 0.000 1.361 445 c CB 1.805 44.255 42.510 -0.100 0.000 1.977 445 c HN 0.766 nan 8.230 nan 0.000 0.459 446 S N 2.375 118.015 115.700 -0.099 0.000 2.437 446 S HA 0.833 5.302 4.470 -0.000 0.000 0.305 446 S C -0.365 174.174 174.600 -0.103 0.000 1.109 446 S CA -0.187 57.953 58.200 -0.100 0.000 1.099 446 S CB 0.541 63.697 63.200 -0.073 0.000 1.004 446 S HN 0.849 nan 8.310 nan 0.000 0.475 447 S N 4.082 119.707 115.700 -0.125 0.000 2.569 447 S HA 0.520 4.990 4.470 -0.000 0.000 0.280 447 S C -1.155 173.384 174.600 -0.102 0.000 1.111 447 S CA -1.145 56.983 58.200 -0.120 0.000 0.887 447 S CB 1.125 64.221 63.200 -0.175 0.000 1.095 447 S HN 0.709 nan 8.310 nan 0.000 0.476 448 N N 1.514 120.170 118.700 -0.073 0.000 2.444 448 N HA 0.350 5.090 4.740 -0.000 0.000 0.271 448 N C -0.623 174.855 175.510 -0.054 0.000 1.069 448 N CA -0.252 52.767 53.050 -0.052 0.000 0.965 448 N CB 0.586 39.057 38.487 -0.026 0.000 1.092 448 N HN 0.566 nan 8.380 nan 0.000 0.476 449 I N 1.984 122.527 120.570 -0.044 0.000 2.389 449 I HA -0.013 4.157 4.170 -0.000 0.000 0.295 449 I C 1.375 177.499 176.117 0.011 0.000 1.117 449 I CA 0.115 61.401 61.300 -0.023 0.000 1.317 449 I CB 0.037 38.048 38.000 0.018 0.000 1.431 449 I HN 0.421 nan 8.210 nan 0.000 0.521 450 T N 4.111 118.667 114.554 0.004 0.000 2.978 450 T HA 0.149 4.498 4.350 -0.000 0.000 0.262 450 T C 0.792 175.503 174.700 0.019 0.000 1.063 450 T CA 0.751 62.861 62.100 0.016 0.000 1.140 450 T CB 0.293 69.175 68.868 0.023 0.000 0.886 450 T HN 0.834 nan 8.240 nan 0.000 0.470 451 G N 0.272 109.085 108.800 0.023 0.000 2.559 451 G HA2 0.585 4.545 3.960 -0.000 0.000 0.291 451 G HA3 0.585 4.545 3.960 -0.000 0.000 0.291 451 G C -2.231 172.699 174.900 0.051 0.000 1.424 451 G CA -0.989 44.127 45.100 0.027 0.000 0.786 451 G HN 0.349 nan 8.290 nan 0.000 0.485 452 L N -1.481 119.784 121.223 0.069 0.000 2.401 452 L HA 0.772 5.112 4.340 -0.000 0.000 0.266 452 L C -0.690 176.230 176.870 0.082 0.000 0.991 452 L CA -1.165 53.742 54.840 0.111 0.000 0.818 452 L CB 2.152 44.350 42.059 0.233 0.000 1.321 452 L HN 0.354 nan 8.230 nan 0.000 0.413 453 L N 3.599 124.861 121.223 0.064 0.000 2.281 453 L HA 0.495 4.834 4.340 -0.000 0.000 0.285 453 L C -0.225 176.673 176.870 0.047 0.000 1.074 453 L CA -0.063 54.807 54.840 0.049 0.000 0.817 453 L CB 1.060 43.133 42.059 0.024 0.000 1.168 453 L HN 0.512 nan 8.230 nan 0.000 0.434 454 L N 2.683 123.948 121.223 0.071 0.000 2.335 454 L HA 0.747 5.087 4.340 -0.000 0.000 0.268 454 L C 0.115 177.040 176.870 0.091 0.000 1.016 454 L CA -0.542 54.352 54.840 0.089 0.000 0.805 454 L CB 2.368 44.509 42.059 0.136 0.000 1.311 454 L HN 0.636 nan 8.230 nan 0.000 0.456 455 T N -1.645 112.980 114.554 0.118 0.000 2.923 455 T HA 0.563 4.912 4.350 -0.000 0.000 0.311 455 T C -0.753 174.001 174.700 0.090 0.000 1.183 455 T CA -0.982 61.169 62.100 0.084 0.000 1.020 455 T CB 2.410 71.288 68.868 0.017 0.000 1.165 455 T HN 0.770 nan 8.240 nan 0.000 0.482 456 R N 0.366 120.869 120.500 0.006 0.000 2.893 456 R HA 0.853 5.193 4.340 -0.000 0.000 0.245 456 R C -1.673 174.504 176.300 -0.206 0.000 1.192 456 R CA -0.728 55.237 56.100 -0.226 0.000 1.077 456 R CB 1.195 31.339 30.300 -0.259 0.000 1.253 456 R HN 0.774 nan 8.270 nan 0.000 0.505 457 D N -0.490 119.735 120.400 -0.291 0.000 2.312 457 D HA 0.272 4.912 4.640 -0.000 0.000 0.229 457 D C -1.137 175.055 176.300 -0.181 0.000 1.337 457 D CA -0.548 53.342 54.000 -0.184 0.000 0.964 457 D CB 1.106 41.815 40.800 -0.153 0.000 1.456 457 D HN 0.822 nan 8.370 nan 0.000 0.547 458 G N -0.003 108.725 108.800 -0.119 0.000 2.470 458 G HA2 0.613 4.573 3.960 -0.000 0.000 0.320 458 G HA3 0.613 4.573 3.960 -0.000 0.000 0.320 458 G C -0.037 174.830 174.900 -0.055 0.000 1.245 458 G CA -1.186 43.861 45.100 -0.089 0.000 0.935 458 G HN 0.565 nan 8.290 nan 0.000 0.476 459 G N 0.983 109.752 108.800 -0.051 0.000 4.106 459 G HA2 0.443 4.403 3.960 -0.000 0.000 0.344 459 G HA3 0.443 4.403 3.960 -0.000 0.000 0.344 459 G C 0.292 175.176 174.900 -0.027 0.000 1.477 459 G CA -0.678 44.400 45.100 -0.037 0.000 1.068 459 G HN 0.826 nan 8.290 nan 0.000 0.488 460 K N 2.093 122.482 120.400 -0.019 0.000 3.419 460 K HA -0.181 4.139 4.320 -0.000 0.000 0.272 460 K C -0.622 175.970 176.600 -0.014 0.000 0.973 460 K CA 0.778 57.057 56.287 -0.013 0.000 0.749 460 K CB -1.096 31.396 32.500 -0.013 0.000 1.403 460 K HN 0.659 nan 8.250 nan 0.000 0.456 461 D N -0.185 120.207 120.400 -0.013 0.000 5.148 461 D HA -0.119 4.521 4.640 -0.000 0.000 0.234 461 D C 0.077 176.364 176.300 -0.022 0.000 1.348 461 D CA 1.752 55.744 54.000 -0.013 0.000 1.228 461 D CB -0.477 40.319 40.800 -0.007 0.000 0.664 461 D HN 0.525 nan 8.370 nan 0.000 0.328 462 T N 0.246 114.780 114.554 -0.033 0.000 3.389 462 T HA 0.301 4.651 4.350 -0.000 0.000 0.238 462 T C 1.153 175.832 174.700 -0.035 0.000 1.178 462 T CA 0.136 62.212 62.100 -0.041 0.000 1.117 462 T CB 0.339 69.170 68.868 -0.062 0.000 1.177 462 T HN 0.631 nan 8.240 nan 0.000 0.653 463 N N 0.955 119.641 118.700 -0.024 0.000 1.961 463 N HA -0.236 4.504 4.740 -0.000 0.000 0.215 463 N C 0.700 176.199 175.510 -0.017 0.000 0.579 463 N CA 1.945 54.983 53.050 -0.020 0.000 4.210 463 N CB -1.398 37.076 38.487 -0.022 0.000 0.734 463 N HN 0.928 nan 8.380 nan 0.000 0.239 464 G N 0.435 109.222 108.800 -0.022 0.000 3.937 464 G HA2 0.303 4.263 3.960 -0.000 0.000 0.232 464 G HA3 0.303 4.263 3.960 -0.000 0.000 0.232 464 G C -0.779 174.106 174.900 -0.025 0.000 3.605 464 G CA 0.678 45.768 45.100 -0.017 0.000 0.702 464 G HN 0.612 nan 8.290 nan 0.000 0.296 465 T N -0.407 114.121 114.554 -0.043 0.000 3.579 465 T HA 0.486 4.836 4.350 -0.000 0.000 0.360 465 T C -1.892 172.740 174.700 -0.113 0.000 1.285 465 T CA -0.475 61.589 62.100 -0.061 0.000 1.127 465 T CB 1.769 70.605 68.868 -0.054 0.000 1.244 465 T HN 0.035 nan 8.240 nan 0.000 0.476 466 E N 4.313 124.420 120.200 -0.155 0.000 2.166 466 E HA 0.502 4.851 4.350 -0.000 0.000 0.275 466 E C -0.151 176.201 176.600 -0.413 0.000 0.941 466 E CA -0.582 55.619 56.400 -0.332 0.000 0.784 466 E CB 1.966 31.403 29.700 -0.438 0.000 1.115 466 E HN 0.653 nan 8.360 nan 0.000 0.399 467 I N 2.347 122.608 120.570 -0.516 0.000 2.498 467 I HA 0.404 4.574 4.170 -0.000 0.000 0.301 467 I C -0.445 175.245 176.117 -0.711 0.000 0.984 467 I CA -0.749 60.304 61.300 -0.412 0.000 1.204 467 I CB 0.848 38.724 38.000 -0.207 0.000 1.362 467 I HN 0.300 nan 8.210 nan 0.000 0.471 468 F N 3.567 123.381 119.950 -0.227 0.000 2.547 468 F HA 0.547 5.074 4.527 -0.000 0.000 0.316 468 F C 0.067 175.838 175.800 -0.047 0.000 1.121 468 F CA -0.664 57.220 58.000 -0.193 0.000 0.911 468 F CB 1.627 40.415 39.000 -0.355 0.000 1.179 468 F HN 0.267 nan 8.300 nan 0.000 0.443 469 R N 2.083 122.645 120.500 0.103 0.000 2.856 469 R HA 0.597 4.937 4.340 -0.000 0.000 0.258 469 R C -2.864 173.376 176.300 -0.100 0.000 1.066 469 R CA -2.253 53.850 56.100 0.005 0.000 1.045 469 R CB 1.074 31.361 30.300 -0.023 0.000 1.178 469 R HN 0.214 nan 8.270 nan 0.000 0.499 470 P HA 0.108 nan 4.420 nan 0.000 0.275 470 P C -0.459 176.758 177.300 -0.139 0.000 1.227 470 P CA 0.003 62.864 63.100 -0.398 0.000 0.781 470 P CB 1.038 32.359 31.700 -0.632 0.000 0.906 471 G N 0.769 109.528 108.800 -0.069 0.000 3.135 471 G HA2 0.734 4.694 3.960 -0.000 0.000 0.159 471 G HA3 0.734 4.694 3.960 -0.000 0.000 0.159 471 G C -0.140 174.760 174.900 -0.000 0.000 1.244 471 G CA -0.617 44.472 45.100 -0.019 0.000 0.965 471 G HN 0.802 nan 8.290 nan 0.000 0.599 472 G N -3.348 105.456 108.800 0.007 0.000 2.612 472 G HA2 0.464 4.424 3.960 -0.000 0.000 0.686 472 G HA3 0.464 4.424 3.960 -0.000 0.000 0.686 472 G C 0.684 175.591 174.900 0.012 0.000 1.274 472 G CA 0.679 45.782 45.100 0.005 0.000 0.849 472 G HN 2.457 nan 8.290 nan 0.000 0.595 473 G N -0.686 108.115 108.800 0.001 0.000 2.617 473 G HA2 0.105 4.065 3.960 -0.000 0.000 0.197 473 G HA3 0.105 4.065 3.960 -0.000 0.000 0.197 473 G C 0.053 174.968 174.900 0.025 0.000 1.017 473 G CA 0.962 46.077 45.100 0.026 0.000 0.713 473 G HN 1.654 nan 8.290 nan 0.000 0.481 474 D N 1.181 121.577 120.400 -0.006 0.000 2.274 474 D HA 0.612 5.252 4.640 -0.000 0.000 0.239 474 D C 1.747 177.981 176.300 -0.110 0.000 1.104 474 D CA -0.579 53.414 54.000 -0.012 0.000 0.840 474 D CB 0.675 41.468 40.800 -0.011 0.000 1.100 474 D HN -0.021 nan 8.370 nan 0.000 0.477 475 M N 2.844 122.377 119.600 -0.112 0.000 2.558 475 M HA 0.081 4.561 4.480 -0.000 0.000 0.255 475 M C 1.592 177.398 176.300 -0.823 0.000 1.113 475 M CA 0.586 55.587 55.300 -0.499 0.000 1.097 475 M CB -0.504 31.883 32.600 -0.355 0.000 1.426 475 M HN 0.410 nan 8.290 nan 0.000 0.488 476 R N 0.486 120.819 120.500 -0.278 0.000 2.152 476 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 476 R C 1.558 177.791 176.300 -0.112 0.000 1.117 476 R CA 1.044 57.082 56.100 -0.104 0.000 0.981 476 R CB -0.177 30.115 30.300 -0.014 0.000 0.870 476 R HN 0.357 nan 8.270 nan 0.000 0.451 477 D N 0.307 120.622 120.400 -0.142 0.000 2.103 477 D HA -0.091 4.549 4.640 -0.000 0.000 0.199 477 D C 1.390 177.611 176.300 -0.132 0.000 0.978 477 D CA 1.108 55.073 54.000 -0.059 0.000 0.829 477 D CB -0.296 40.497 40.800 -0.011 0.000 0.981 477 D HN 0.121 nan 8.370 nan 0.000 0.464 478 N N 0.296 118.792 118.700 -0.339 0.000 2.137 478 N HA -0.161 4.579 4.740 -0.000 0.000 0.190 478 N C 1.743 177.209 175.510 -0.074 0.000 1.017 478 N CA 1.015 53.856 53.050 -0.349 0.000 0.859 478 N CB -0.421 37.629 38.487 -0.729 0.000 1.002 478 N HN 0.464 nan 8.380 nan 0.000 0.428 479 W N 0.755 122.071 121.300 0.027 0.000 2.408 479 W HA 0.093 4.753 4.660 -0.001 0.000 0.311 479 W C 2.343 178.860 176.519 -0.002 0.000 1.190 479 W CA -0.405 56.945 57.345 0.009 0.000 1.321 479 W CB -0.264 29.204 29.460 0.014 0.000 1.143 479 W HN -0.082 nan 8.180 nan 0.000 0.501 480 R N 1.049 121.658 120.500 0.182 0.000 2.139 480 R HA -0.195 4.145 4.340 -0.000 0.000 0.243 480 R C 2.350 178.674 176.300 0.040 0.000 1.145 480 R CA 1.931 58.053 56.100 0.037 0.000 0.976 480 R CB -0.642 29.590 30.300 -0.114 0.000 0.866 480 R HN 0.232 nan 8.270 nan 0.000 0.449 481 S N 0.297 116.033 115.700 0.060 0.000 2.442 481 S HA -0.086 4.383 4.470 -0.000 0.000 0.236 481 S C 1.178 175.904 174.600 0.210 0.000 1.007 481 S CA 0.921 59.158 58.200 0.060 0.000 0.965 481 S CB 0.158 63.381 63.200 0.038 0.000 0.773 481 S HN 0.242 nan 8.310 nan 0.000 0.504 482 E N 0.193 120.542 120.200 0.249 0.000 2.538 482 E HA 0.371 4.721 4.350 -0.000 0.000 0.207 482 E C 0.504 177.290 176.600 0.310 0.000 1.002 482 E CA 0.023 56.606 56.400 0.306 0.000 0.952 482 E CB 0.569 30.402 29.700 0.221 0.000 1.031 482 E HN 0.517 nan 8.360 nan 0.000 0.476 483 L N 0.575 121.955 121.223 0.262 0.000 3.229 483 L HA 0.144 4.484 4.340 -0.000 0.000 0.286 483 L C 1.247 178.193 176.870 0.127 0.000 1.239 483 L CA -0.172 54.795 54.840 0.211 0.000 1.035 483 L CB 0.138 42.235 42.059 0.063 0.000 1.408 483 L HN 0.088 nan 8.230 nan 0.000 0.593 484 Y N 0.242 120.554 120.300 0.020 0.000 2.439 484 Y HA -0.062 4.488 4.550 -0.000 0.000 0.292 484 Y C 1.898 177.753 175.900 -0.075 0.000 1.130 484 Y CA 0.746 58.810 58.100 -0.059 0.000 1.254 484 Y CB -0.461 37.965 38.460 -0.057 0.000 1.000 484 Y HN 0.170 nan 8.280 nan 0.000 0.554 485 K N -1.201 118.666 120.400 -0.888 0.000 2.358 485 K HA 0.162 4.482 4.320 -0.000 0.000 0.197 485 K C -1.016 174.985 176.600 -0.999 0.000 1.025 485 K CA -0.275 55.367 56.287 -1.076 0.000 1.104 485 K CB -0.159 31.567 32.500 -1.291 0.000 0.855 485 K HN 0.216 nan 8.250 nan 0.000 0.531 486 Y N 2.120 122.135 120.300 -0.475 0.000 2.387 486 Y HA 0.368 4.918 4.550 -0.000 0.000 0.330 486 Y C -0.259 175.502 175.900 -0.232 0.000 1.133 486 Y CA -0.776 57.143 58.100 -0.302 0.000 1.152 486 Y CB 1.729 40.114 38.460 -0.125 0.000 1.215 486 Y HN -0.116 nan 8.280 nan 0.000 0.466 487 K N 2.032 122.494 120.400 0.103 0.000 2.581 487 K HA 0.550 4.870 4.320 -0.000 0.000 0.249 487 K C -2.125 174.622 176.600 0.246 0.000 0.966 487 K CA -0.720 55.697 56.287 0.217 0.000 0.811 487 K CB 2.014 34.795 32.500 0.469 0.000 1.223 487 K HN 0.572 nan 8.250 nan 0.000 0.438 488 V N 4.923 124.968 119.914 0.219 0.000 2.607 488 V HA 0.652 4.772 4.120 -0.000 0.000 0.289 488 V C -1.017 175.201 176.094 0.208 0.000 1.053 488 V CA -0.121 62.303 62.300 0.207 0.000 0.996 488 V CB 1.407 33.339 31.823 0.182 0.000 0.995 488 V HN 0.600 nan 8.190 nan 0.000 0.476 489 V N 6.076 126.137 119.914 0.244 0.000 3.147 489 V HA 0.534 4.654 4.120 -0.000 0.000 0.306 489 V C -0.550 175.745 176.094 0.334 0.000 1.209 489 V CA -1.071 61.379 62.300 0.250 0.000 1.023 489 V CB 2.430 34.355 31.823 0.170 0.000 1.059 489 V HN 1.045 nan 8.190 nan 0.000 0.435 490 K N 3.656 124.210 120.400 0.256 0.000 2.205 490 K HA 0.538 4.858 4.320 -0.000 0.000 0.279 490 K C -0.474 176.083 176.600 -0.072 0.000 1.027 490 K CA -0.423 55.870 56.287 0.011 0.000 0.932 490 K CB 0.867 33.353 32.500 -0.023 0.000 1.032 490 K HN 0.651 nan 8.250 nan 0.000 0.466 491 I N 3.903 124.363 120.570 -0.183 0.000 2.373 491 I HA 0.133 4.303 4.170 -0.000 0.000 0.287 491 I C 0.374 176.415 176.117 -0.127 0.000 1.124 491 I CA -0.301 60.932 61.300 -0.112 0.000 1.273 491 I CB 0.345 38.288 38.000 -0.094 0.000 1.578 491 I HN 0.667 nan 8.210 nan 0.000 0.572 492 E N 0.000 120.139 120.200 -0.101 0.000 2.725 492 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 492 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 492 E CB 0.000 29.662 29.700 -0.063 0.000 0.812 492 E HN 0.000 nan 8.360 nan 0.000 0.440