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 1cgs_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQSPLS LPVSLGDQAS IScRPSQSLV HSNGNTYLHW YLQKPGQSPK DATA SEQUENCE LLIYRVSNRF SGVPDRFSGS GSGTAFTLKI SRVEAEDLGV YFcSQGTHVP DATA SEQUENCE YTFGGGTKLE LKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEC 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.611 176.600 0.019 0.000 1.382 1 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 1 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 2 L N -1.998 119.230 121.223 0.008 0.000 4.849 2 L HA 0.353 4.696 4.340 0.005 0.000 0.254 2 L C -1.156 175.708 176.870 -0.010 0.000 1.090 2 L CA -1.116 53.735 54.840 0.018 0.000 1.121 2 L CB -0.394 41.703 42.059 0.063 0.000 1.875 2 L HN 0.384 nan 8.230 nan 0.000 0.526 3 V N 4.068 123.981 119.914 -0.002 0.000 3.209 3 V HA 0.232 4.355 4.120 0.005 0.000 0.305 3 V C 0.610 176.693 176.094 -0.018 0.000 1.127 3 V CA 0.590 62.887 62.300 -0.005 0.000 1.235 3 V CB 1.132 32.961 31.823 0.008 0.000 0.987 3 V HN 0.750 nan 8.190 nan 0.000 0.499 4 M N 3.390 122.982 119.600 -0.013 0.000 2.150 4 M HA 0.227 4.710 4.480 0.005 0.000 0.255 4 M C -0.523 175.788 176.300 0.017 0.000 0.963 4 M CA -0.328 54.959 55.300 -0.021 0.000 1.033 4 M CB 1.241 33.804 32.600 -0.062 0.000 2.007 4 M HN 0.672 nan 8.290 nan 0.000 0.462 5 T N 0.221 114.794 114.554 0.031 0.000 2.875 5 T HA 0.349 4.702 4.350 0.005 0.000 0.307 5 T C 0.421 175.159 174.700 0.063 0.000 1.013 5 T CA -0.531 61.596 62.100 0.046 0.000 0.970 5 T CB 0.355 69.249 68.868 0.043 0.000 0.986 5 T HN 0.509 nan 8.240 nan 0.000 0.536 6 Q N 2.565 122.411 119.800 0.076 0.000 2.489 6 Q HA 0.079 4.422 4.340 0.005 0.000 0.231 6 Q C 1.638 177.688 176.000 0.084 0.000 1.273 6 Q CA -0.245 55.618 55.803 0.100 0.000 0.898 6 Q CB 0.378 29.191 28.738 0.125 0.000 1.545 6 Q HN 1.010 nan 8.270 nan 0.000 0.538 7 S N 2.587 118.336 115.700 0.082 0.000 2.474 7 S HA -0.165 4.307 4.470 0.005 0.000 0.261 7 S C -1.600 173.028 174.600 0.048 0.000 1.099 7 S CA 0.932 59.170 58.200 0.063 0.000 1.048 7 S CB -0.811 62.429 63.200 0.067 0.000 0.851 7 S HN 0.496 nan 8.310 nan 0.000 0.480 8 P HA 0.461 nan 4.420 nan 0.000 0.326 8 P C 0.032 177.352 177.300 0.034 0.000 1.733 8 P CA -0.808 62.313 63.100 0.034 0.000 1.385 8 P CB 1.858 33.575 31.700 0.028 0.000 1.546 9 L N 1.015 122.250 121.223 0.020 0.000 2.341 9 L HA 0.138 4.481 4.340 0.005 0.000 0.214 9 L C 0.130 177.003 176.870 0.005 0.000 1.115 9 L CA 1.346 56.195 54.840 0.014 0.000 0.820 9 L CB -0.048 42.011 42.059 -0.001 0.000 0.944 9 L HN 0.474 nan 8.230 nan 0.000 0.452 10 S N 0.067 115.769 115.700 0.003 0.000 2.775 10 S HA 0.334 4.807 4.470 0.005 0.000 0.277 10 S C -0.879 173.735 174.600 0.024 0.000 1.156 10 S CA -0.642 57.562 58.200 0.008 0.000 1.081 10 S CB 1.591 64.781 63.200 -0.018 0.000 1.054 10 S HN -0.020 nan 8.310 nan 0.000 0.482 11 L N 4.434 125.679 121.223 0.037 0.000 2.270 11 L HA 0.537 4.880 4.340 0.005 0.000 0.286 11 L C -2.706 174.198 176.870 0.057 0.000 1.059 11 L CA -2.257 52.604 54.840 0.035 0.000 0.839 11 L CB 0.652 42.721 42.059 0.017 0.000 1.221 11 L HN 0.420 nan 8.230 nan 0.000 0.431 12 P HA 0.201 nan 4.420 nan 0.000 0.258 12 P C -0.790 176.553 177.300 0.070 0.000 1.647 12 P CA -0.121 63.047 63.100 0.113 0.000 1.099 12 P CB 1.078 32.881 31.700 0.172 0.000 1.604 13 V N 3.448 123.391 119.914 0.048 0.000 2.495 13 V HA 0.421 4.544 4.120 0.005 0.000 0.298 13 V C 0.226 176.327 176.094 0.012 0.000 1.031 13 V CA -0.462 61.851 62.300 0.023 0.000 0.871 13 V CB 1.951 33.780 31.823 0.009 0.000 0.988 13 V HN 0.515 nan 8.190 nan 0.000 0.432 14 S N 6.643 122.344 115.700 0.001 0.000 2.593 14 S HA 0.550 5.022 4.470 0.005 0.000 0.269 14 S C -0.259 174.338 174.600 -0.005 0.000 1.334 14 S CA -0.631 57.563 58.200 -0.010 0.000 1.015 14 S CB 0.652 63.843 63.200 -0.016 0.000 0.912 14 S HN 0.565 nan 8.310 nan 0.000 0.541 15 L N 1.578 122.798 121.223 -0.006 0.000 2.461 15 L HA 0.511 4.854 4.340 0.005 0.000 0.272 15 L C 1.292 178.162 176.870 -0.001 0.000 1.197 15 L CA 0.849 55.690 54.840 0.001 0.000 0.836 15 L CB -0.557 41.504 42.059 0.002 0.000 1.105 15 L HN 1.161 nan 8.230 nan 0.000 0.477 16 G N 1.224 110.025 108.800 0.002 0.000 2.643 16 G HA2 -0.095 3.868 3.960 0.005 0.000 0.280 16 G HA3 -0.095 3.868 3.960 0.005 0.000 0.280 16 G C -0.744 174.152 174.900 -0.006 0.000 1.120 16 G CA -0.197 44.903 45.100 -0.000 0.000 1.165 16 G HN 0.721 nan 8.290 nan 0.000 0.540 17 D N -0.795 119.599 120.400 -0.011 0.000 2.692 17 D HA 0.502 5.145 4.640 0.005 0.000 0.303 17 D C 0.190 176.471 176.300 -0.031 0.000 1.278 17 D CA -0.797 53.192 54.000 -0.019 0.000 0.852 17 D CB 0.461 41.249 40.800 -0.019 0.000 1.375 17 D HN 0.314 nan 8.370 nan 0.000 0.453 18 Q N -0.303 119.472 119.800 -0.041 0.000 2.396 18 Q HA 0.712 5.054 4.340 0.005 0.000 0.221 18 Q C -1.031 174.915 176.000 -0.091 0.000 1.025 18 Q CA -0.478 55.286 55.803 -0.065 0.000 0.946 18 Q CB 1.210 29.913 28.738 -0.057 0.000 1.224 18 Q HN 0.481 nan 8.270 nan 0.000 0.539 19 A N 1.333 124.069 122.820 -0.140 0.000 3.005 19 A HA 0.336 4.659 4.320 0.005 0.000 0.308 19 A C -0.957 176.499 177.584 -0.214 0.000 1.173 19 A CA -0.468 51.464 52.037 -0.174 0.000 0.796 19 A CB 1.003 19.867 19.000 -0.228 0.000 1.325 19 A HN 0.460 nan 8.150 nan 0.000 0.467 20 S N 1.551 117.165 115.700 -0.143 0.000 2.548 20 S HA 0.611 5.084 4.470 0.005 0.000 0.277 20 S C -0.001 174.534 174.600 -0.109 0.000 1.315 20 S CA -0.112 58.012 58.200 -0.128 0.000 1.050 20 S CB 0.496 63.653 63.200 -0.071 0.000 0.918 20 S HN 1.040 nan 8.310 nan 0.000 0.497 21 I N 3.292 123.803 120.570 -0.098 0.000 2.628 21 I HA 0.231 4.404 4.170 0.005 0.000 0.271 21 I C -0.435 175.745 176.117 0.106 0.000 1.237 21 I CA -0.155 61.134 61.300 -0.018 0.000 1.036 21 I CB 0.799 38.757 38.000 -0.071 0.000 1.285 21 I HN 0.584 nan 8.210 nan 0.000 0.500 22 S N 5.790 121.566 115.700 0.126 0.000 2.576 22 S HA 0.400 4.873 4.470 0.005 0.000 0.276 22 S C -0.282 174.461 174.600 0.239 0.000 1.339 22 S CA -0.144 58.180 58.200 0.207 0.000 1.039 22 S CB 0.546 63.824 63.200 0.131 0.000 0.902 22 S HN 0.760 nan 8.310 nan 0.000 0.516 23 c N 7.044 125.817 118.600 0.288 0.000 2.442 23 c HA 0.722 5.295 4.570 0.005 0.000 0.335 23 c C -0.721 173.482 174.090 0.190 0.000 1.134 23 c CA -0.898 55.529 56.329 0.163 0.000 1.344 23 c CB -0.217 42.294 42.510 0.002 0.000 1.956 23 c HN 1.016 nan 8.230 nan 0.000 0.438 24 R N 6.089 126.676 120.500 0.145 0.000 2.265 24 R HA 0.668 5.011 4.340 0.005 0.000 0.328 24 R C -2.661 173.696 176.300 0.095 0.000 0.969 24 R CA -1.372 54.836 56.100 0.179 0.000 0.832 24 R CB 1.494 31.871 30.300 0.129 0.000 1.139 24 R HN 0.580 nan 8.270 nan 0.000 0.457 25 P HA -0.004 nan 4.420 nan 0.000 0.297 25 P C 0.070 177.399 177.300 0.047 0.000 1.303 25 P CA -0.414 62.687 63.100 0.002 0.000 0.753 25 P CB 1.053 32.715 31.700 -0.062 0.000 1.281 26 S N -1.742 113.977 115.700 0.032 0.000 2.460 26 S HA 0.046 4.519 4.470 0.005 0.000 0.226 26 S C 0.893 175.536 174.600 0.072 0.000 1.057 26 S CA 0.304 58.533 58.200 0.049 0.000 0.948 26 S CB -0.178 63.046 63.200 0.039 0.000 0.822 26 S HN 0.494 nan 8.310 nan 0.000 0.512 27 Q N 0.830 120.685 119.800 0.091 0.000 3.105 27 Q HA 0.511 4.854 4.340 0.005 0.000 0.280 27 Q C -0.504 175.575 176.000 0.132 0.000 1.042 27 Q CA -0.710 55.172 55.803 0.130 0.000 0.857 27 Q CB 1.256 30.122 28.738 0.213 0.000 1.468 27 Q HN 0.397 nan 8.270 nan 0.000 0.494 28 S N -0.086 115.714 115.700 0.166 0.000 2.562 28 S HA 0.139 4.612 4.470 0.005 0.000 0.281 28 S C 0.345 174.985 174.600 0.065 0.000 1.333 28 S CA -0.224 58.062 58.200 0.142 0.000 1.052 28 S CB 0.136 63.426 63.200 0.150 0.000 0.884 28 S HN 0.544 nan 8.310 nan 0.000 0.506 29 L N 3.288 124.536 121.223 0.041 0.000 2.693 29 L HA 0.250 4.593 4.340 0.005 0.000 0.235 29 L C -0.361 176.534 176.870 0.043 0.000 1.127 29 L CA -0.349 54.432 54.840 -0.099 0.000 0.914 29 L CB 0.414 42.404 42.059 -0.116 0.000 1.193 29 L HN 0.534 nan 8.230 nan 0.000 0.502 30 V N -0.436 119.548 119.914 0.116 0.000 2.397 30 V HA 0.045 4.168 4.120 0.005 0.000 0.262 30 V C 0.598 176.833 176.094 0.235 0.000 1.047 30 V CA -0.342 62.055 62.300 0.162 0.000 1.003 30 V CB -0.411 31.486 31.823 0.124 0.000 1.037 30 V HN 0.254 nan 8.190 nan 0.000 0.480 31 H N 3.489 122.655 119.070 0.160 0.000 2.660 31 H HA 0.107 4.665 4.556 0.004 0.000 0.374 31 H C 1.033 176.430 175.328 0.115 0.000 1.291 31 H CA 0.028 56.163 56.048 0.146 0.000 1.437 31 H CB 1.142 31.007 29.762 0.171 0.000 1.509 31 H HN 0.718 nan 8.280 nan 0.000 0.614 32 S N 1.550 117.136 115.700 -0.191 0.000 2.851 32 S HA -0.094 4.379 4.470 0.005 0.000 0.227 32 S C 0.819 175.336 174.600 -0.138 0.000 0.958 32 S CA 0.216 58.323 58.200 -0.155 0.000 0.990 32 S CB -0.609 62.475 63.200 -0.194 0.000 0.790 32 S HN 0.624 nan 8.310 nan 0.000 0.509 33 N N 0.550 119.224 118.700 -0.043 0.000 2.294 33 N HA 0.305 5.048 4.740 0.005 0.000 0.186 33 N C 1.168 176.715 175.510 0.063 0.000 1.107 33 N CA 0.744 53.814 53.050 0.033 0.000 0.884 33 N CB -0.131 38.452 38.487 0.161 0.000 1.030 33 N HN 0.403 nan 8.380 nan 0.000 0.482 34 G N 0.414 109.263 108.800 0.082 0.000 2.697 34 G HA2 -0.233 3.730 3.960 0.005 0.000 0.200 34 G HA3 -0.233 3.730 3.960 0.005 0.000 0.200 34 G C -0.590 174.342 174.900 0.054 0.000 1.106 34 G CA -0.057 45.076 45.100 0.056 0.000 0.748 34 G HN 0.643 nan 8.290 nan 0.000 0.503 35 N N 1.827 120.554 118.700 0.045 0.000 2.479 35 N HA 0.491 5.234 4.740 0.005 0.000 0.285 35 N C -0.186 175.289 175.510 -0.059 0.000 1.075 35 N CA 0.288 53.300 53.050 -0.062 0.000 0.967 35 N CB 1.415 39.770 38.487 -0.220 0.000 1.137 35 N HN 0.159 nan 8.380 nan 0.000 0.472 36 T N 1.249 115.769 114.554 -0.057 0.000 2.766 36 T HA 0.149 4.502 4.350 0.005 0.000 0.295 36 T C -0.355 174.261 174.700 -0.140 0.000 1.024 36 T CA 0.303 62.420 62.100 0.029 0.000 1.018 36 T CB 0.100 69.037 68.868 0.115 0.000 1.002 36 T HN 0.535 nan 8.240 nan 0.000 0.532 37 Y N 0.384 120.600 120.300 -0.140 0.000 2.658 37 Y HA 0.361 4.915 4.550 0.006 0.000 0.273 37 Y C 0.112 175.557 175.900 -0.758 0.000 0.992 37 Y CA -0.665 57.271 58.100 -0.273 0.000 1.105 37 Y CB 0.413 38.702 38.460 -0.285 0.000 1.188 37 Y HN 0.299 nan 8.280 nan 0.000 0.616 38 L N 2.156 123.090 121.223 -0.482 0.000 2.452 38 L HA 0.325 4.668 4.340 0.005 0.000 0.267 38 L C -0.756 175.862 176.870 -0.419 0.000 1.188 38 L CA 0.738 55.152 54.840 -0.711 0.000 0.821 38 L CB 0.489 41.974 42.059 -0.957 0.000 1.102 38 L HN 0.339 nan 8.230 nan 0.000 0.470 39 H N 2.060 120.914 119.070 -0.360 0.000 3.046 39 H HA 0.356 4.915 4.556 0.005 0.000 0.361 39 H C -1.516 173.694 175.328 -0.196 0.000 1.235 39 H CA -0.702 55.273 56.048 -0.121 0.000 1.146 39 H CB 0.905 30.716 29.762 0.082 0.000 1.859 39 H HN 0.585 nan 8.280 nan 0.000 0.548 40 W N 0.870 122.312 121.300 0.237 0.000 2.706 40 W HA 0.628 5.290 4.660 0.003 0.000 0.346 40 W C -0.993 175.618 176.519 0.153 0.000 1.071 40 W CA -0.468 57.057 57.345 0.301 0.000 1.206 40 W CB 1.092 30.692 29.460 0.233 0.000 1.413 40 W HN 0.311 nan 8.180 nan 0.000 0.542 41 Y N 1.735 122.353 120.300 0.529 0.000 2.571 41 Y HA 0.594 5.147 4.550 0.006 0.000 0.341 41 Y C -0.793 175.275 175.900 0.281 0.000 1.076 41 Y CA -1.579 56.736 58.100 0.357 0.000 1.029 41 Y CB 1.633 40.281 38.460 0.314 0.000 1.308 41 Y HN 0.193 nan 8.280 nan 0.000 0.461 42 L N 3.042 124.410 121.223 0.242 0.000 2.385 42 L HA 0.553 4.896 4.340 0.005 0.000 0.273 42 L C -1.335 175.476 176.870 -0.097 0.000 0.990 42 L CA -0.550 54.169 54.840 -0.202 0.000 0.821 42 L CB 2.037 43.994 42.059 -0.170 0.000 1.279 42 L HN 0.952 nan 8.230 nan 0.000 0.412 43 Q N 4.179 123.853 119.800 -0.210 0.000 2.368 43 Q HA 0.299 4.642 4.340 0.005 0.000 0.263 43 Q C -1.180 174.763 176.000 -0.094 0.000 1.009 43 Q CA -0.675 55.086 55.803 -0.071 0.000 0.818 43 Q CB 1.478 30.221 28.738 0.009 0.000 1.239 43 Q HN 0.527 nan 8.270 nan 0.000 0.464 44 K N 5.405 125.780 120.400 -0.041 0.000 2.276 44 K HA 0.346 4.669 4.320 0.005 0.000 0.285 44 K C -2.521 174.076 176.600 -0.006 0.000 1.062 44 K CA -2.067 54.202 56.287 -0.030 0.000 0.918 44 K CB 0.998 33.492 32.500 -0.010 0.000 1.055 44 K HN 0.382 nan 8.250 nan 0.000 0.477 45 P HA -0.144 nan 4.420 nan 0.000 0.255 45 P C 0.306 177.616 177.300 0.016 0.000 1.132 45 P CA 1.696 64.803 63.100 0.011 0.000 0.766 45 P CB 0.215 31.924 31.700 0.015 0.000 0.715 46 G N 2.361 111.173 108.800 0.020 0.000 2.175 46 G HA2 -0.226 3.736 3.960 0.005 0.000 0.244 46 G HA3 -0.226 3.736 3.960 0.005 0.000 0.244 46 G C -0.143 174.769 174.900 0.020 0.000 0.982 46 G CA -0.196 44.916 45.100 0.020 0.000 0.641 46 G HN 0.577 nan 8.290 nan 0.000 0.527 47 Q N 0.325 120.138 119.800 0.021 0.000 2.413 47 Q HA 0.628 4.971 4.340 0.005 0.000 0.276 47 Q C 0.053 176.073 176.000 0.032 0.000 1.099 47 Q CA -0.242 55.576 55.803 0.025 0.000 0.814 47 Q CB 1.845 30.599 28.738 0.026 0.000 1.379 47 Q HN 0.553 nan 8.270 nan 0.000 0.436 48 S N 1.904 117.625 115.700 0.035 0.000 2.506 48 S HA 0.147 4.620 4.470 0.005 0.000 0.291 48 S C -1.796 172.844 174.600 0.067 0.000 1.230 48 S CA -1.017 57.207 58.200 0.041 0.000 1.107 48 S CB -0.633 62.591 63.200 0.040 0.000 0.942 48 S HN 0.414 nan 8.310 nan 0.000 0.502 49 P HA 0.079 nan 4.420 nan 0.000 0.274 49 P C -0.454 176.956 177.300 0.183 0.000 1.248 49 P CA 0.010 63.190 63.100 0.133 0.000 0.827 49 P CB 0.422 32.234 31.700 0.186 0.000 0.972 50 K N -1.323 119.216 120.400 0.232 0.000 2.556 50 K HA 0.360 4.683 4.320 0.005 0.000 0.274 50 K C -1.029 175.630 176.600 0.098 0.000 0.966 50 K CA -1.148 55.254 56.287 0.191 0.000 0.865 50 K CB 1.213 33.783 32.500 0.117 0.000 1.444 50 K HN 0.150 nan 8.250 nan 0.000 0.433 51 L N 3.921 125.040 121.223 -0.174 0.000 2.638 51 L HA 0.098 4.441 4.340 0.005 0.000 0.273 51 L C -0.243 176.447 176.870 -0.299 0.000 1.147 51 L CA 0.710 55.202 54.840 -0.580 0.000 0.941 51 L CB -0.874 40.608 42.059 -0.962 0.000 1.251 51 L HN 0.588 nan 8.230 nan 0.000 0.479 52 L N 4.565 125.725 121.223 -0.105 0.000 2.650 52 L HA 0.289 4.632 4.340 0.005 0.000 0.145 52 L C 0.652 177.591 176.870 0.115 0.000 1.710 52 L CA -0.868 54.075 54.840 0.172 0.000 3.000 52 L CB -0.074 42.260 42.059 0.459 0.000 3.029 52 L HN 0.336 nan 8.230 nan 0.000 0.800 53 I N 0.872 121.611 120.570 0.281 0.000 2.710 53 I HA -0.077 4.096 4.170 0.005 0.000 0.286 53 I C -0.437 175.903 176.117 0.373 0.000 1.181 53 I CA -0.044 61.448 61.300 0.320 0.000 1.430 53 I CB 0.071 38.304 38.000 0.389 0.000 1.367 53 I HN 0.292 nan 8.210 nan 0.000 0.577 54 Y N 4.098 124.426 120.300 0.048 0.000 2.596 54 Y HA 0.435 4.987 4.550 0.003 0.000 0.326 54 Y C 0.810 176.717 175.900 0.012 0.000 1.167 54 Y CA -3.331 54.691 58.100 -0.131 0.000 1.246 54 Y CB -0.136 38.148 38.460 -0.294 0.000 1.347 54 Y HN 0.633 nan 8.280 nan 0.000 0.515 55 R N 1.118 121.565 120.500 -0.087 0.000 2.916 55 R HA -0.215 4.128 4.340 0.005 0.000 0.232 55 R C 0.689 177.035 176.300 0.077 0.000 0.833 55 R CA 1.005 57.059 56.100 -0.076 0.000 0.566 55 R CB -1.017 29.043 30.300 -0.401 0.000 1.058 55 R HN 1.095 nan 8.270 nan 0.000 0.498 56 V N -0.643 119.421 119.914 0.250 0.000 0.540 56 V HA -0.491 3.631 4.120 0.005 0.000 0.092 56 V C 1.325 177.634 176.094 0.358 0.000 2.123 56 V CA 2.925 65.425 62.300 0.333 0.000 3.520 56 V CB -1.628 30.377 31.823 0.303 0.000 0.812 56 V HN 0.707 nan 8.190 nan 0.000 0.847 57 S N -0.307 115.529 115.700 0.226 0.000 2.438 57 S HA 0.213 4.686 4.470 0.005 0.000 0.220 57 S C 0.661 175.386 174.600 0.208 0.000 1.045 57 S CA 0.466 58.775 58.200 0.183 0.000 0.940 57 S CB -0.205 63.063 63.200 0.113 0.000 0.863 57 S HN 0.801 nan 8.310 nan 0.000 0.539 58 N N 2.793 121.614 118.700 0.203 0.000 2.142 58 N HA -0.086 4.657 4.740 0.005 0.000 0.282 58 N C -0.340 175.488 175.510 0.529 0.000 1.342 58 N CA 0.560 53.821 53.050 0.351 0.000 0.831 58 N CB 0.279 38.855 38.487 0.148 0.000 1.083 58 N HN 0.314 nan 8.380 nan 0.000 0.492 59 R N 2.101 122.786 120.500 0.307 0.000 2.390 59 R HA 0.172 4.514 4.340 0.005 0.000 0.291 59 R C 0.198 176.478 176.300 -0.033 0.000 1.070 59 R CA -0.360 55.822 56.100 0.135 0.000 1.014 59 R CB 0.614 30.956 30.300 0.070 0.000 1.007 59 R HN 0.387 nan 8.270 nan 0.000 0.466 60 F N 0.623 120.371 119.950 -0.336 0.000 2.284 60 F HA 0.122 4.652 4.527 0.003 0.000 0.297 60 F C 0.746 176.374 175.800 -0.286 0.000 1.215 60 F CA -0.533 57.171 58.000 -0.493 0.000 1.120 60 F CB 1.079 39.817 39.000 -0.437 0.000 1.426 60 F HN 0.316 nan 8.300 nan 0.000 0.514 61 S N 0.721 115.685 115.700 -1.228 0.000 2.474 61 S HA 0.450 4.923 4.470 0.005 0.000 0.276 61 S C 0.286 174.582 174.600 -0.507 0.000 1.227 61 S CA 0.258 57.972 58.200 -0.809 0.000 1.050 61 S CB -0.402 62.285 63.200 -0.857 0.000 0.939 61 S HN 1.526 nan 8.310 nan 0.000 0.490 62 G N 3.047 111.670 108.800 -0.295 0.000 2.204 62 G HA2 -0.163 3.800 3.960 0.005 0.000 0.244 62 G HA3 -0.163 3.800 3.960 0.005 0.000 0.244 62 G C -0.302 174.494 174.900 -0.173 0.000 1.062 62 G CA -0.006 44.978 45.100 -0.194 0.000 0.798 62 G HN 1.324 nan 8.290 nan 0.000 0.496 63 V N -0.261 119.538 119.914 -0.192 0.000 2.419 63 V HA 0.443 4.566 4.120 0.005 0.000 0.287 63 V C -1.345 174.583 176.094 -0.276 0.000 1.017 63 V CA -1.927 60.237 62.300 -0.226 0.000 0.844 63 V CB 1.422 33.147 31.823 -0.164 0.000 1.011 63 V HN 0.209 nan 8.190 nan 0.000 0.429 64 P HA -0.124 nan 4.420 nan 0.000 0.269 64 P C 0.631 177.808 177.300 -0.204 0.000 1.153 64 P CA 0.594 63.521 63.100 -0.288 0.000 0.754 64 P CB 0.593 32.079 31.700 -0.357 0.000 0.758 65 D N 2.774 123.118 120.400 -0.093 0.000 2.178 65 D HA -0.139 4.504 4.640 0.005 0.000 0.202 65 D C 1.131 177.452 176.300 0.035 0.000 0.974 65 D CA 0.974 54.958 54.000 -0.027 0.000 0.841 65 D CB -0.144 40.644 40.800 -0.021 0.000 0.953 65 D HN 0.537 nan 8.370 nan 0.000 0.478 66 R N 0.182 120.723 120.500 0.068 0.000 2.386 66 R HA 0.102 4.445 4.340 0.005 0.000 0.216 66 R C -0.380 176.155 176.300 0.393 0.000 1.119 66 R CA 0.218 56.423 56.100 0.175 0.000 1.158 66 R CB -0.646 29.753 30.300 0.164 0.000 1.057 66 R HN -0.068 nan 8.270 nan 0.000 0.489 67 F N 0.042 119.951 119.950 -0.069 0.000 2.477 67 F HA 0.431 4.961 4.527 0.005 0.000 0.335 67 F C 0.028 175.758 175.800 -0.116 0.000 1.130 67 F CA -1.947 55.984 58.000 -0.115 0.000 0.948 67 F CB 1.995 40.933 39.000 -0.103 0.000 1.154 67 F HN -0.082 nan 8.300 nan 0.000 0.439 68 S N 1.739 117.412 115.700 -0.046 0.000 2.509 68 S HA 0.863 5.336 4.470 0.005 0.000 0.297 68 S C -0.233 174.284 174.600 -0.139 0.000 1.118 68 S CA -0.444 57.721 58.200 -0.058 0.000 1.074 68 S CB 1.287 64.444 63.200 -0.073 0.000 1.038 68 S HN 0.899 nan 8.310 nan 0.000 0.498 69 G N 2.180 110.957 108.800 -0.038 0.000 2.782 69 G HA2 0.552 4.515 3.960 0.005 0.000 0.280 69 G HA3 0.552 4.515 3.960 0.005 0.000 0.280 69 G C -1.111 173.872 174.900 0.139 0.000 1.526 69 G CA -0.512 44.595 45.100 0.012 0.000 1.083 69 G HN 0.981 nan 8.290 nan 0.000 0.552 70 S N 0.600 116.394 115.700 0.156 0.000 2.533 70 S HA 0.947 5.420 4.470 0.005 0.000 0.271 70 S C -0.129 174.551 174.600 0.133 0.000 1.143 70 S CA -0.299 57.987 58.200 0.144 0.000 0.891 70 S CB 2.176 65.413 63.200 0.061 0.000 1.105 70 S HN 1.780 nan 8.310 nan 0.000 0.468 71 G N 0.092 108.928 108.800 0.061 0.000 2.490 71 G HA2 0.730 4.693 3.960 0.005 0.000 0.308 71 G HA3 0.730 4.693 3.960 0.005 0.000 0.308 71 G C -1.334 173.380 174.900 -0.310 0.000 1.286 71 G CA -0.563 44.426 45.100 -0.185 0.000 0.825 71 G HN 1.337 nan 8.290 nan 0.000 0.479 72 S N -1.302 114.039 115.700 -0.598 0.000 2.635 72 S HA 0.599 5.072 4.470 0.005 0.000 0.327 72 S C 0.375 174.743 174.600 -0.387 0.000 0.917 72 S CA 0.795 58.748 58.200 -0.412 0.000 0.827 72 S CB 0.440 63.535 63.200 -0.174 0.000 1.065 72 S HN 2.764 nan 8.310 nan 0.000 0.474 73 G N 2.630 111.260 108.800 -0.284 0.000 2.754 73 G HA2 -0.174 3.789 3.960 0.005 0.000 0.241 73 G HA3 -0.174 3.789 3.960 0.005 0.000 0.241 73 G C 0.095 174.961 174.900 -0.056 0.000 1.281 73 G CA 0.540 45.569 45.100 -0.118 0.000 0.971 73 G HN 1.846 nan 8.290 nan 0.000 0.569 74 T N -1.629 112.904 114.554 -0.036 0.000 3.368 74 T HA 0.860 5.213 4.350 0.005 0.000 0.321 74 T C -0.140 174.573 174.700 0.021 0.000 1.830 74 T CA 0.888 63.033 62.100 0.075 0.000 1.494 74 T CB 0.490 69.396 68.868 0.064 0.000 1.045 74 T HN 2.369 nan 8.240 nan 0.000 0.729 75 A N 1.873 124.629 122.820 -0.107 0.000 2.528 75 A HA 0.613 4.936 4.320 0.005 0.000 0.306 75 A C -1.613 175.765 177.584 -0.342 0.000 1.042 75 A CA -0.940 51.042 52.037 -0.092 0.000 0.950 75 A CB 0.445 19.377 19.000 -0.113 0.000 1.374 75 A HN 0.473 nan 8.150 nan 0.000 0.387 76 F N 1.125 121.137 119.950 0.104 0.000 2.588 76 F HA 0.654 5.182 4.527 0.003 0.000 0.318 76 F C 0.329 176.324 175.800 0.325 0.000 1.155 76 F CA -0.155 57.958 58.000 0.189 0.000 0.967 76 F CB 2.924 42.011 39.000 0.144 0.000 1.236 76 F HN 0.476 nan 8.300 nan 0.000 0.455 77 T N 3.388 118.207 114.554 0.442 0.000 2.924 77 T HA 0.727 5.080 4.350 0.005 0.000 0.291 77 T C -1.517 173.163 174.700 -0.034 0.000 1.045 77 T CA -0.718 61.544 62.100 0.269 0.000 1.015 77 T CB 2.277 71.189 68.868 0.074 0.000 1.103 77 T HN 0.484 nan 8.240 nan 0.000 0.496 78 L N 1.562 122.480 121.223 -0.510 0.000 2.356 78 L HA 0.676 5.018 4.340 0.005 0.000 0.277 78 L C -0.842 175.662 176.870 -0.610 0.000 0.996 78 L CA -0.387 53.841 54.840 -1.020 0.000 0.822 78 L CB 1.373 42.243 42.059 -1.982 0.000 1.256 78 L HN 0.511 nan 8.230 nan 0.000 0.413 79 K N 6.332 126.436 120.400 -0.493 0.000 2.604 79 K HA 0.508 4.831 4.320 0.005 0.000 0.247 79 K C -1.323 175.063 176.600 -0.356 0.000 0.956 79 K CA -0.434 55.641 56.287 -0.353 0.000 0.896 79 K CB 1.076 33.455 32.500 -0.200 0.000 1.131 79 K HN 0.601 nan 8.250 nan 0.000 0.440 80 I N 2.252 122.561 120.570 -0.435 0.000 2.312 80 I HA 0.049 4.222 4.170 0.005 0.000 0.291 80 I C 1.264 177.299 176.117 -0.137 0.000 1.031 80 I CA -0.110 60.986 61.300 -0.340 0.000 1.293 80 I CB 1.667 39.378 38.000 -0.482 0.000 1.403 80 I HN 0.604 nan 8.210 nan 0.000 0.484 81 S N 4.589 120.266 115.700 -0.039 0.000 2.377 81 S HA 0.080 4.553 4.470 0.005 0.000 0.223 81 S C 1.111 175.706 174.600 -0.009 0.000 1.030 81 S CA 1.035 59.219 58.200 -0.027 0.000 0.970 81 S CB 0.049 63.242 63.200 -0.012 0.000 0.830 81 S HN 0.520 nan 8.310 nan 0.000 0.473 82 R N 1.252 121.765 120.500 0.021 0.000 2.587 82 R HA 0.331 4.674 4.340 0.005 0.000 0.283 82 R C -0.870 175.455 176.300 0.042 0.000 1.472 82 R CA -0.180 55.934 56.100 0.022 0.000 1.578 82 R CB 1.194 31.507 30.300 0.022 0.000 1.130 82 R HN 0.202 nan 8.270 nan 0.000 0.602 83 V N 2.236 122.165 119.914 0.025 0.000 2.720 83 V HA 0.080 4.203 4.120 0.005 0.000 0.307 83 V C -0.327 175.796 176.094 0.049 0.000 1.071 83 V CA 0.564 62.890 62.300 0.043 0.000 1.199 83 V CB 0.453 32.283 31.823 0.012 0.000 0.900 83 V HN 0.855 nan 8.190 nan 0.000 0.494 84 E N 5.355 125.597 120.200 0.071 0.000 2.466 84 E HA 0.629 4.981 4.350 0.005 0.000 0.308 84 E C 0.219 176.852 176.600 0.055 0.000 0.933 84 E CA -0.223 56.208 56.400 0.051 0.000 0.800 84 E CB 0.924 30.648 29.700 0.041 0.000 1.434 84 E HN 1.590 nan 8.360 nan 0.000 0.389 85 A N 4.154 127.000 122.820 0.043 0.000 1.353 85 A HA -0.524 3.799 4.320 0.005 0.000 0.256 85 A C 1.831 179.444 177.584 0.048 0.000 2.210 85 A CA 2.898 54.957 52.037 0.037 0.000 1.095 85 A CB -1.992 17.021 19.000 0.022 0.000 1.468 85 A HN 0.926 nan 8.150 nan 0.000 0.721 86 E N -0.279 119.953 120.200 0.052 0.000 2.472 86 E HA -0.084 4.269 4.350 0.005 0.000 0.200 86 E C 0.610 177.263 176.600 0.090 0.000 1.046 86 E CA 1.009 57.442 56.400 0.055 0.000 0.871 86 E CB -0.407 29.317 29.700 0.040 0.000 0.806 86 E HN 0.788 nan 8.360 nan 0.000 0.533 87 D N 0.922 121.403 120.400 0.135 0.000 2.349 87 D HA 0.085 4.728 4.640 0.005 0.000 0.214 87 D C 0.183 176.595 176.300 0.187 0.000 1.063 87 D CA 0.076 54.214 54.000 0.230 0.000 0.847 87 D CB 0.437 41.415 40.800 0.296 0.000 0.933 87 D HN 0.249 nan 8.370 nan 0.000 0.513 88 L N 1.214 122.496 121.223 0.097 0.000 2.313 88 L HA 0.426 4.769 4.340 0.005 0.000 0.282 88 L C 1.073 177.941 176.870 -0.003 0.000 1.092 88 L CA 0.034 54.913 54.840 0.066 0.000 0.831 88 L CB 1.211 43.299 42.059 0.048 0.000 1.159 88 L HN 0.047 nan 8.230 nan 0.000 0.442 89 G N 2.651 111.428 108.800 -0.037 0.000 2.452 89 G HA2 0.331 4.294 3.960 0.005 0.000 0.224 89 G HA3 0.331 4.294 3.960 0.005 0.000 0.224 89 G C -1.157 173.632 174.900 -0.185 0.000 1.208 89 G CA 0.007 45.030 45.100 -0.128 0.000 0.946 89 G HN 0.494 nan 8.290 nan 0.000 0.481 90 V N -2.568 117.144 119.914 -0.336 0.000 2.994 90 V HA 0.884 5.007 4.120 0.005 0.000 0.318 90 V C -1.096 174.632 176.094 -0.610 0.000 1.085 90 V CA -1.195 60.877 62.300 -0.380 0.000 0.998 90 V CB 1.761 33.292 31.823 -0.486 0.000 1.063 90 V HN 0.827 nan 8.190 nan 0.000 0.447 91 Y N 1.531 121.618 120.300 -0.354 0.000 2.681 91 Y HA 0.607 5.160 4.550 0.004 0.000 0.347 91 Y C -0.592 175.257 175.900 -0.084 0.000 1.029 91 Y CA -0.654 57.358 58.100 -0.147 0.000 1.279 91 Y CB 1.043 39.537 38.460 0.056 0.000 1.096 91 Y HN 0.573 nan 8.280 nan 0.000 0.580 92 F N 1.992 122.122 119.950 0.299 0.000 2.506 92 F HA 0.207 4.737 4.527 0.004 0.000 0.371 92 F C 1.123 177.070 175.800 0.245 0.000 1.078 92 F CA -1.106 57.018 58.000 0.208 0.000 1.195 92 F CB -0.010 39.029 39.000 0.063 0.000 1.099 92 F HN 0.439 nan 8.300 nan 0.000 0.548 93 c N 2.750 121.488 118.600 0.229 0.000 2.422 93 c HA 0.858 5.431 4.570 0.005 0.000 0.364 93 c C 0.319 174.335 174.090 -0.122 0.000 1.251 93 c CA -0.214 55.988 56.329 -0.212 0.000 2.441 93 c CB 1.038 43.224 42.510 -0.540 0.000 2.393 93 c HN 0.934 nan 8.230 nan 0.000 0.606 94 S N 0.992 116.519 115.700 -0.289 0.000 2.794 94 S HA 0.711 5.183 4.470 0.005 0.000 0.299 94 S C -1.672 172.630 174.600 -0.497 0.000 1.179 94 S CA -0.337 57.674 58.200 -0.315 0.000 0.838 94 S CB 1.823 64.889 63.200 -0.224 0.000 1.206 94 S HN 1.200 nan 8.310 nan 0.000 0.523 95 Q N -0.119 119.375 119.800 -0.511 0.000 2.416 95 Q HA 0.577 4.920 4.340 0.005 0.000 0.281 95 Q C -0.712 174.976 176.000 -0.519 0.000 1.067 95 Q CA -0.262 55.233 55.803 -0.513 0.000 0.809 95 Q CB 1.466 29.978 28.738 -0.376 0.000 1.418 95 Q HN 1.127 nan 8.270 nan 0.000 0.411 96 G N 0.643 109.119 108.800 -0.540 0.000 5.070 96 G HA2 0.096 4.059 3.960 0.005 0.000 0.249 96 G HA3 0.096 4.059 3.960 0.005 0.000 0.249 96 G C 0.226 174.712 174.900 -0.690 0.000 0.931 96 G CA 0.294 44.986 45.100 -0.680 0.000 0.753 96 G HN 0.577 nan 8.290 nan 0.000 0.320 97 T N 0.341 114.573 114.554 -0.537 0.000 3.037 97 T HA 0.197 4.550 4.350 0.005 0.000 0.251 97 T C 0.211 174.845 174.700 -0.110 0.000 1.079 97 T CA 0.539 62.337 62.100 -0.503 0.000 1.067 97 T CB 0.208 68.799 68.868 -0.462 0.000 0.948 97 T HN 0.296 nan 8.240 nan 0.000 0.496 98 H N 0.364 119.365 119.070 -0.115 0.000 2.667 98 H HA 0.536 5.095 4.556 0.005 0.000 0.353 98 H C -0.727 174.622 175.328 0.034 0.000 1.072 98 H CA -1.544 54.486 56.048 -0.030 0.000 1.214 98 H CB 1.172 30.918 29.762 -0.026 0.000 1.600 98 H HN -0.012 nan 8.280 nan 0.000 0.527 99 V N 5.192 125.184 119.914 0.129 0.000 2.555 99 V HA 0.345 4.468 4.120 0.005 0.000 0.286 99 V C -2.040 174.029 176.094 -0.042 0.000 1.044 99 V CA -0.951 61.333 62.300 -0.026 0.000 1.026 99 V CB 0.834 32.608 31.823 -0.082 0.000 0.981 99 V HN 0.680 nan 8.190 nan 0.000 0.480 100 P HA 0.352 nan 4.420 nan 0.000 0.287 100 P C -1.523 175.706 177.300 -0.117 0.000 1.296 100 P CA -0.550 62.386 63.100 -0.274 0.000 0.811 100 P CB 0.785 32.350 31.700 -0.225 0.000 1.211 101 Y N -0.124 120.056 120.300 -0.200 0.000 2.632 101 Y HA 0.166 4.719 4.550 0.006 0.000 0.336 101 Y C 1.203 176.823 175.900 -0.466 0.000 1.237 101 Y CA -0.989 56.906 58.100 -0.341 0.000 1.595 101 Y CB -1.622 36.609 38.460 -0.381 0.000 1.508 101 Y HN 0.201 nan 8.280 nan 0.000 0.480 102 T N -0.997 113.438 114.554 -0.199 0.000 2.937 102 T HA 0.292 4.645 4.350 0.005 0.000 0.316 102 T C -0.487 173.992 174.700 -0.368 0.000 1.079 102 T CA -0.090 61.889 62.100 -0.201 0.000 1.131 102 T CB 0.454 69.247 68.868 -0.124 0.000 1.000 102 T HN 0.195 nan 8.240 nan 0.000 0.549 103 F N 0.623 120.492 119.950 -0.136 0.000 2.507 103 F HA 0.596 5.126 4.527 0.005 0.000 0.325 103 F C 1.059 176.784 175.800 -0.125 0.000 1.116 103 F CA -0.770 57.119 58.000 -0.185 0.000 0.930 103 F CB 1.759 40.571 39.000 -0.314 0.000 1.146 103 F HN 1.000 nan 8.300 nan 0.000 0.447 104 G N 0.934 109.823 108.800 0.147 0.000 2.684 104 G HA2 0.331 4.294 3.960 0.005 0.000 0.255 104 G HA3 0.331 4.294 3.960 0.005 0.000 0.255 104 G C 1.087 176.119 174.900 0.221 0.000 1.219 104 G CA -0.126 45.060 45.100 0.142 0.000 0.901 104 G HN 0.922 nan 8.290 nan 0.000 0.548 105 G N -0.860 108.049 108.800 0.182 0.000 2.442 105 G HA2 0.362 4.325 3.960 0.005 0.000 0.219 105 G HA3 0.362 4.325 3.960 0.005 0.000 0.219 105 G C 1.085 176.207 174.900 0.370 0.000 1.141 105 G CA 1.061 46.279 45.100 0.196 0.000 0.763 105 G HN 2.132 nan 8.290 nan 0.000 0.554 106 G N -0.817 108.201 108.800 0.364 0.000 2.860 106 G HA2 0.053 4.016 3.960 0.005 0.000 0.547 106 G HA3 0.053 4.016 3.960 0.005 0.000 0.547 106 G C -0.173 174.745 174.900 0.029 0.000 1.103 106 G CA -0.239 44.941 45.100 0.135 0.000 1.126 106 G HN 0.518 nan 8.290 nan 0.000 0.490 107 T N 2.371 116.956 114.554 0.051 0.000 2.918 107 T HA 0.527 4.880 4.350 0.005 0.000 0.302 107 T C 0.832 175.558 174.700 0.044 0.000 1.045 107 T CA 0.502 62.638 62.100 0.059 0.000 1.114 107 T CB 1.234 70.157 68.868 0.091 0.000 0.965 107 T HN 0.929 nan 8.240 nan 0.000 0.540 108 K N 1.008 121.432 120.400 0.039 0.000 2.295 108 K HA 0.705 5.027 4.320 0.005 0.000 0.239 108 K C -1.511 175.136 176.600 0.079 0.000 0.991 108 K CA -1.072 55.241 56.287 0.044 0.000 0.845 108 K CB 1.141 33.648 32.500 0.013 0.000 1.197 108 K HN 0.297 nan 8.250 nan 0.000 0.441 109 L N 2.940 124.220 121.223 0.094 0.000 2.324 109 L HA 0.311 4.654 4.340 0.005 0.000 0.274 109 L C -1.437 175.482 176.870 0.081 0.000 1.012 109 L CA -0.033 54.865 54.840 0.096 0.000 0.859 109 L CB 0.900 43.048 42.059 0.147 0.000 1.224 109 L HN 0.875 nan 8.230 nan 0.000 0.429 110 E N 3.365 123.618 120.200 0.088 0.000 2.263 110 E HA 0.624 4.977 4.350 0.005 0.000 0.264 110 E C -0.860 175.788 176.600 0.080 0.000 0.923 110 E CA -0.932 55.526 56.400 0.096 0.000 0.802 110 E CB 1.173 30.966 29.700 0.155 0.000 1.228 110 E HN 0.299 nan 8.360 nan 0.000 0.417 111 L N 1.544 122.791 121.223 0.040 0.000 2.525 111 L HA 0.098 4.441 4.340 0.005 0.000 0.278 111 L C 0.534 177.399 176.870 -0.008 0.000 1.218 111 L CA -0.067 54.770 54.840 -0.005 0.000 0.878 111 L CB -0.022 42.004 42.059 -0.054 0.000 1.127 111 L HN 0.546 nan 8.230 nan 0.000 0.492 112 K N 3.924 124.308 120.400 -0.026 0.000 2.258 112 K HA 0.464 4.787 4.320 0.005 0.000 0.264 112 K C -0.528 175.958 176.600 -0.191 0.000 1.007 112 K CA 0.012 56.278 56.287 -0.036 0.000 0.941 112 K CB 0.690 33.183 32.500 -0.012 0.000 0.966 112 K HN 0.493 nan 8.250 nan 0.000 0.480 113 R N 0.891 121.225 120.500 -0.276 0.000 2.733 113 R HA 0.550 4.893 4.340 0.005 0.000 0.272 113 R C -1.544 174.630 176.300 -0.211 0.000 1.029 113 R CA -0.948 54.870 56.100 -0.470 0.000 0.888 113 R CB 1.765 31.303 30.300 -1.270 0.000 1.251 113 R HN 0.730 nan 8.270 nan 0.000 0.464 114 A N 0.812 123.549 122.820 -0.138 0.000 2.320 114 A HA 0.428 4.751 4.320 0.005 0.000 0.334 114 A C -0.438 177.205 177.584 0.098 0.000 1.147 114 A CA -0.682 51.366 52.037 0.019 0.000 0.820 114 A CB 0.553 19.557 19.000 0.007 0.000 1.218 114 A HN 0.632 nan 8.150 nan 0.000 0.482 115 D N 0.192 120.709 120.400 0.194 0.000 2.461 115 D HA 0.268 4.911 4.640 0.005 0.000 0.231 115 D C 0.144 176.590 176.300 0.244 0.000 1.208 115 D CA 1.733 55.892 54.000 0.264 0.000 0.879 115 D CB 0.435 41.331 40.800 0.161 0.000 1.220 115 D HN 0.822 nan 8.370 nan 0.000 0.480 116 A N 0.706 123.738 122.820 0.354 0.000 2.686 116 A HA 0.515 4.838 4.320 0.005 0.000 0.299 116 A C -0.103 177.735 177.584 0.423 0.000 1.151 116 A CA -0.371 51.853 52.037 0.313 0.000 0.851 116 A CB 0.555 19.699 19.000 0.240 0.000 1.448 116 A HN 0.624 nan 8.150 nan 0.000 0.404 117 A N 4.236 127.260 122.820 0.341 0.000 2.600 117 A HA 0.433 4.756 4.320 0.005 0.000 0.244 117 A C -1.667 175.993 177.584 0.128 0.000 1.016 117 A CA 0.347 52.548 52.037 0.274 0.000 0.778 117 A CB -0.545 18.555 19.000 0.166 0.000 0.920 117 A HN 0.586 nan 8.150 nan 0.000 0.513 118 P HA 0.214 nan 4.420 nan 0.000 0.275 118 P C -0.397 176.772 177.300 -0.218 0.000 1.227 118 P CA -0.044 62.834 63.100 -0.372 0.000 0.781 118 P CB 0.891 31.910 31.700 -1.136 0.000 0.906 119 T N 2.428 116.885 114.554 -0.162 0.000 2.753 119 T HA 0.341 4.693 4.350 0.005 0.000 0.297 119 T C 0.211 174.847 174.700 -0.106 0.000 0.981 119 T CA -0.384 61.660 62.100 -0.092 0.000 0.956 119 T CB 0.086 68.934 68.868 -0.033 0.000 0.936 119 T HN 0.310 nan 8.240 nan 0.000 0.463 120 V N 2.003 121.859 119.914 -0.095 0.000 2.617 120 V HA 0.906 5.029 4.120 0.005 0.000 0.298 120 V C -0.035 176.057 176.094 -0.003 0.000 1.048 120 V CA -0.557 61.700 62.300 -0.073 0.000 0.964 120 V CB 1.875 33.625 31.823 -0.122 0.000 1.004 120 V HN 0.697 nan 8.190 nan 0.000 0.466 121 S N 4.379 120.109 115.700 0.049 0.000 2.668 121 S HA 0.668 5.141 4.470 0.005 0.000 0.277 121 S C -0.821 173.847 174.600 0.113 0.000 1.170 121 S CA -0.672 57.589 58.200 0.101 0.000 0.994 121 S CB 0.786 64.079 63.200 0.156 0.000 1.051 121 S HN 0.760 nan 8.310 nan 0.000 0.484 122 I N 4.556 125.180 120.570 0.090 0.000 2.488 122 I HA 0.542 4.715 4.170 0.005 0.000 0.299 122 I C -0.603 175.571 176.117 0.095 0.000 0.984 122 I CA -0.753 60.590 61.300 0.072 0.000 1.250 122 I CB 1.435 39.486 38.000 0.086 0.000 1.389 122 I HN 0.632 nan 8.210 nan 0.000 0.488 123 F N 7.936 127.841 119.950 -0.075 0.000 2.565 123 F HA 0.680 5.210 4.527 0.005 0.000 0.313 123 F C -2.839 172.811 175.800 -0.250 0.000 1.091 123 F CA -2.406 55.532 58.000 -0.104 0.000 0.915 123 F CB 1.686 40.639 39.000 -0.079 0.000 1.208 123 F HN 0.162 nan 8.300 nan 0.000 0.453 124 P HA 0.423 nan 4.420 nan 0.000 0.337 124 P C -2.862 173.274 177.300 -1.940 0.000 1.340 124 P CA -0.890 61.241 63.100 -1.615 0.000 0.764 124 P CB 0.206 31.380 31.700 -0.877 0.000 1.718 125 P HA 0.245 nan 4.420 nan 0.000 0.292 125 P C -1.060 176.143 177.300 -0.161 0.000 1.300 125 P CA -0.572 62.142 63.100 -0.643 0.000 0.900 125 P CB 0.991 32.241 31.700 -0.750 0.000 1.139 126 S N 0.081 115.832 115.700 0.086 0.000 2.525 126 S HA 0.206 4.679 4.470 0.005 0.000 0.278 126 S C 1.023 175.633 174.600 0.016 0.000 1.234 126 S CA -0.168 58.111 58.200 0.132 0.000 1.058 126 S CB 0.329 63.604 63.200 0.124 0.000 0.983 126 S HN 0.266 nan 8.310 nan 0.000 0.495 127 S N 2.901 118.615 115.700 0.023 0.000 2.387 127 S HA -0.178 4.295 4.470 0.005 0.000 0.230 127 S C 1.538 176.140 174.600 0.004 0.000 1.035 127 S CA 2.029 60.236 58.200 0.011 0.000 1.014 127 S CB -0.561 62.652 63.200 0.022 0.000 0.836 127 S HN 0.921 nan 8.310 nan 0.000 0.466 128 E N 1.526 121.730 120.200 0.006 0.000 2.106 128 E HA -0.157 4.195 4.350 0.005 0.000 0.192 128 E C 2.081 178.676 176.600 -0.007 0.000 0.984 128 E CA 0.986 57.387 56.400 0.001 0.000 0.806 128 E CB -0.312 29.388 29.700 -0.000 0.000 0.750 128 E HN 0.686 nan 8.360 nan 0.000 0.458 129 Q N 0.537 120.329 119.800 -0.013 0.000 2.079 129 Q HA -0.155 4.187 4.340 0.005 0.000 0.200 129 Q C 1.858 177.837 176.000 -0.035 0.000 0.974 129 Q CA 0.883 56.669 55.803 -0.027 0.000 0.840 129 Q CB -0.051 28.661 28.738 -0.043 0.000 0.898 129 Q HN 0.193 nan 8.270 nan 0.000 0.430 130 L N 0.836 122.033 121.223 -0.044 0.000 2.051 130 L HA -0.205 4.138 4.340 0.005 0.000 0.214 130 L C 2.299 179.169 176.870 -0.000 0.000 1.076 130 L CA 2.175 56.997 54.840 -0.031 0.000 0.758 130 L CB -1.488 40.560 42.059 -0.020 0.000 0.890 130 L HN 0.369 nan 8.230 nan 0.000 0.433 131 T N -1.245 113.309 114.554 0.000 0.000 2.867 131 T HA -0.110 4.242 4.350 0.005 0.000 0.268 131 T C 1.765 176.468 174.700 0.005 0.000 1.057 131 T CA 1.281 63.385 62.100 0.007 0.000 1.136 131 T CB -0.179 68.693 68.868 0.006 0.000 0.874 131 T HN 0.518 nan 8.240 nan 0.000 0.466 132 S N 0.440 116.139 115.700 -0.001 0.000 2.701 132 S HA 0.335 4.808 4.470 0.005 0.000 0.220 132 S C 1.757 176.359 174.600 0.002 0.000 0.954 132 S CA 0.550 58.750 58.200 -0.000 0.000 0.936 132 S CB -0.615 62.583 63.200 -0.004 0.000 0.777 132 S HN 0.695 nan 8.310 nan 0.000 0.518 133 G N -0.420 108.384 108.800 0.007 0.000 2.159 133 G HA2 -0.129 3.834 3.960 0.005 0.000 0.256 133 G HA3 -0.129 3.834 3.960 0.005 0.000 0.256 133 G C 0.407 175.313 174.900 0.011 0.000 0.977 133 G CA -0.056 45.053 45.100 0.015 0.000 0.652 133 G HN 1.158 nan 8.290 nan 0.000 0.531 134 G N -1.163 107.634 108.800 -0.005 0.000 2.552 134 G HA2 0.940 4.903 3.960 0.005 0.000 0.324 134 G HA3 0.940 4.903 3.960 0.005 0.000 0.324 134 G C -0.320 174.552 174.900 -0.046 0.000 1.217 134 G CA -0.048 45.041 45.100 -0.018 0.000 0.989 134 G HN 1.793 nan 8.290 nan 0.000 0.490 135 A N 0.082 122.857 122.820 -0.076 0.000 2.512 135 A HA 0.652 4.974 4.320 0.005 0.000 0.290 135 A C -0.357 177.109 177.584 -0.197 0.000 1.041 135 A CA -0.452 51.479 52.037 -0.177 0.000 0.911 135 A CB 0.692 19.559 19.000 -0.222 0.000 1.407 135 A HN 0.962 nan 8.150 nan 0.000 0.398 136 S N 0.091 115.653 115.700 -0.230 0.000 2.681 136 S HA 0.856 5.329 4.470 0.005 0.000 0.299 136 S C -0.536 173.860 174.600 -0.339 0.000 1.113 136 S CA -0.786 57.278 58.200 -0.226 0.000 1.013 136 S CB 2.003 65.117 63.200 -0.144 0.000 1.076 136 S HN 1.476 nan 8.310 nan 0.000 0.534 137 V N 1.574 121.283 119.914 -0.342 0.000 2.888 137 V HA 0.804 4.927 4.120 0.005 0.000 0.309 137 V C -1.512 174.437 176.094 -0.241 0.000 1.114 137 V CA -0.586 61.463 62.300 -0.419 0.000 0.940 137 V CB 1.976 33.511 31.823 -0.481 0.000 1.021 137 V HN 0.878 nan 8.190 nan 0.000 0.426 138 V N 4.062 123.903 119.914 -0.122 0.000 2.668 138 V HA 0.767 4.890 4.120 0.005 0.000 0.304 138 V C -0.538 175.538 176.094 -0.030 0.000 1.071 138 V CA -0.663 61.612 62.300 -0.042 0.000 0.894 138 V CB 1.346 33.014 31.823 -0.259 0.000 1.008 138 V HN 1.340 nan 8.190 nan 0.000 0.425 139 c N 3.725 122.372 118.600 0.080 0.000 2.322 139 c HA 0.819 5.392 4.570 0.005 0.000 0.324 139 c C -0.481 173.509 174.090 -0.167 0.000 1.249 139 c CA -0.779 55.502 56.329 -0.079 0.000 1.453 139 c CB -0.395 42.014 42.510 -0.169 0.000 2.145 139 c HN 0.735 nan 8.230 nan 0.000 0.466 140 F N 3.328 123.256 119.950 -0.038 0.000 2.427 140 F HA 0.532 5.062 4.527 0.005 0.000 0.352 140 F C 0.408 176.118 175.800 -0.150 0.000 1.100 140 F CA -0.699 57.254 58.000 -0.079 0.000 1.191 140 F CB 1.236 40.214 39.000 -0.037 0.000 1.128 140 F HN 0.435 nan 8.300 nan 0.000 0.533 141 L N 4.828 126.052 121.223 0.002 0.000 2.709 141 L HA 0.247 4.590 4.340 0.005 0.000 0.236 141 L C 0.315 177.071 176.870 -0.190 0.000 1.266 141 L CA -0.207 54.503 54.840 -0.217 0.000 0.987 141 L CB -0.523 41.298 42.059 -0.398 0.000 1.306 141 L HN 0.497 nan 8.230 nan 0.000 0.467 142 N N 0.724 119.385 118.700 -0.066 0.000 2.340 142 N HA -0.054 4.689 4.740 0.005 0.000 0.236 142 N C 0.221 175.814 175.510 0.139 0.000 1.296 142 N CA -0.189 52.867 53.050 0.010 0.000 0.896 142 N CB 0.229 38.684 38.487 -0.053 0.000 1.127 142 N HN 0.349 nan 8.380 nan 0.000 0.442 143 N N 0.471 119.282 118.700 0.186 0.000 2.882 143 N HA -0.231 4.512 4.740 0.005 0.000 0.310 143 N C -1.436 174.273 175.510 0.331 0.000 1.127 143 N CA 0.831 54.007 53.050 0.209 0.000 0.773 143 N CB -0.726 37.815 38.487 0.090 0.000 1.007 143 N HN 0.406 nan 8.380 nan 0.000 0.594 144 F N 1.187 121.203 119.950 0.111 0.000 2.923 144 F HA 0.780 5.310 4.527 0.005 0.000 0.323 144 F C -1.649 174.360 175.800 0.348 0.000 1.189 144 F CA -1.361 56.724 58.000 0.142 0.000 0.930 144 F CB 0.932 39.917 39.000 -0.024 0.000 1.414 144 F HN 0.086 nan 8.300 nan 0.000 0.496 145 Y N 0.333 120.628 120.300 -0.009 0.000 2.573 145 Y HA 0.586 5.138 4.550 0.005 0.000 0.328 145 Y C -3.173 172.964 175.900 0.394 0.000 1.170 145 Y CA -1.888 56.237 58.100 0.040 0.000 1.078 145 Y CB 2.526 41.023 38.460 0.061 0.000 1.341 145 Y HN 0.453 nan 8.280 nan 0.000 0.459 146 P HA 0.330 nan 4.420 nan 0.000 0.279 146 P C 0.007 177.119 177.300 -0.314 0.000 1.276 146 P CA -0.440 62.253 63.100 -0.679 0.000 0.801 146 P CB 1.235 32.639 31.700 -0.492 0.000 1.127 147 K N 0.426 120.558 120.400 -0.448 0.000 1.969 147 K HA -0.141 4.182 4.320 0.005 0.000 0.223 147 K C -0.155 176.426 176.600 -0.032 0.000 1.048 147 K CA 1.502 57.543 56.287 -0.411 0.000 0.983 147 K CB -0.854 31.236 32.500 -0.685 0.000 0.738 147 K HN 0.535 nan 8.250 nan 0.000 0.446 148 D N 1.166 121.518 120.400 -0.079 0.000 3.683 148 D HA -0.158 4.485 4.640 0.005 0.000 0.201 148 D C -0.237 176.227 176.300 0.273 0.000 1.100 148 D CA 1.013 55.036 54.000 0.038 0.000 0.742 148 D CB 0.069 40.864 40.800 -0.007 0.000 1.168 148 D HN 0.193 nan 8.370 nan 0.000 0.585 149 I N 2.061 122.833 120.570 0.338 0.000 2.724 149 I HA 0.054 4.227 4.170 0.005 0.000 0.284 149 I C -1.085 175.216 176.117 0.306 0.000 1.388 149 I CA -0.734 60.799 61.300 0.388 0.000 1.081 149 I CB 1.195 39.526 38.000 0.552 0.000 1.368 149 I HN 0.382 nan 8.210 nan 0.000 0.429 150 N N 6.156 124.959 118.700 0.172 0.000 2.466 150 N HA 0.698 5.441 4.740 0.005 0.000 0.294 150 N C -1.430 174.090 175.510 0.016 0.000 1.129 150 N CA -0.800 52.321 53.050 0.117 0.000 0.931 150 N CB 2.908 41.447 38.487 0.086 0.000 1.193 150 N HN 0.381 nan 8.380 nan 0.000 0.500 151 V N 0.928 120.818 119.914 -0.040 0.000 2.498 151 V HA 0.286 4.409 4.120 0.005 0.000 0.283 151 V C -1.088 174.873 176.094 -0.222 0.000 1.015 151 V CA -0.723 61.465 62.300 -0.187 0.000 0.867 151 V CB 0.878 32.522 31.823 -0.299 0.000 1.025 151 V HN 0.693 nan 8.190 nan 0.000 0.441 152 K N 5.481 125.787 120.400 -0.157 0.000 2.172 152 K HA 0.402 4.725 4.320 0.005 0.000 0.276 152 K C -1.216 175.352 176.600 -0.054 0.000 1.013 152 K CA -0.238 56.018 56.287 -0.053 0.000 0.913 152 K CB 1.511 34.016 32.500 0.007 0.000 1.055 152 K HN 0.702 nan 8.250 nan 0.000 0.461 153 W N 3.805 125.107 121.300 0.004 0.000 2.060 153 W HA 0.208 4.870 4.660 0.005 0.000 0.347 153 W C -0.218 176.295 176.519 -0.009 0.000 0.831 153 W CA -0.781 56.569 57.345 0.008 0.000 1.590 153 W CB 0.486 29.949 29.460 0.004 0.000 1.737 153 W HN 0.197 nan 8.180 nan 0.000 0.329 154 K N 4.277 124.802 120.400 0.209 0.000 2.110 154 K HA 0.148 4.471 4.320 0.005 0.000 0.260 154 K C 0.313 176.982 176.600 0.114 0.000 1.126 154 K CA -0.140 56.215 56.287 0.114 0.000 1.005 154 K CB -0.085 32.461 32.500 0.075 0.000 1.336 154 K HN 0.448 nan 8.250 nan 0.000 0.369 155 I N 0.163 120.755 120.570 0.036 0.000 2.668 155 I HA -0.052 4.120 4.170 0.005 0.000 0.285 155 I C 0.077 176.142 176.117 -0.086 0.000 1.168 155 I CA 0.014 61.246 61.300 -0.114 0.000 1.424 155 I CB -0.057 37.594 38.000 -0.582 0.000 1.377 155 I HN 0.554 nan 8.210 nan 0.000 0.560 156 D N 4.989 125.412 120.400 0.038 0.000 2.782 156 D HA -0.228 4.414 4.640 0.005 0.000 0.231 156 D C 1.250 177.569 176.300 0.032 0.000 1.163 156 D CA 1.586 55.618 54.000 0.052 0.000 0.680 156 D CB -0.748 40.091 40.800 0.066 0.000 1.062 156 D HN 1.204 nan 8.370 nan 0.000 0.425 157 G N -1.476 107.348 108.800 0.039 0.000 4.655 157 G HA2 -0.456 3.507 3.960 0.005 0.000 0.220 157 G HA3 -0.456 3.507 3.960 0.005 0.000 0.220 157 G C 1.387 176.299 174.900 0.021 0.000 1.403 157 G CA 0.931 46.050 45.100 0.032 0.000 0.931 157 G HN 0.487 nan 8.290 nan 0.000 0.654 158 S N 1.147 116.854 115.700 0.013 0.000 2.380 158 S HA 0.060 4.533 4.470 0.005 0.000 0.213 158 S C 1.075 175.678 174.600 0.005 0.000 1.037 158 S CA 1.323 59.529 58.200 0.009 0.000 1.034 158 S CB -0.347 62.857 63.200 0.008 0.000 1.022 158 S HN 0.792 nan 8.310 nan 0.000 0.418 159 E N 2.013 122.208 120.200 -0.009 0.000 2.558 159 E HA -0.112 4.241 4.350 0.005 0.000 0.255 159 E C -0.447 176.149 176.600 -0.007 0.000 0.968 159 E CA 0.229 56.618 56.400 -0.018 0.000 0.939 159 E CB 0.347 30.019 29.700 -0.047 0.000 0.921 159 E HN 0.112 nan 8.360 nan 0.000 0.477 160 R N 4.309 124.816 120.500 0.011 0.000 2.825 160 R HA 0.065 4.407 4.340 0.005 0.000 0.261 160 R C 0.067 176.389 176.300 0.037 0.000 1.341 160 R CA -0.464 55.661 56.100 0.042 0.000 1.353 160 R CB 0.470 30.796 30.300 0.042 0.000 1.191 160 R HN 0.573 nan 8.270 nan 0.000 0.590 161 Q N 1.868 121.680 119.800 0.021 0.000 2.726 161 Q HA -0.097 4.246 4.340 0.005 0.000 0.242 161 Q C 0.056 176.076 176.000 0.032 0.000 1.130 161 Q CA 0.844 56.638 55.803 -0.016 0.000 1.031 161 Q CB 0.447 29.118 28.738 -0.113 0.000 1.326 161 Q HN 0.595 nan 8.270 nan 0.000 0.572 162 N N -1.935 116.766 118.700 0.002 0.000 2.658 162 N HA 0.257 5.000 4.740 0.005 0.000 0.238 162 N C -0.787 174.725 175.510 0.005 0.000 1.495 162 N CA -0.036 53.033 53.050 0.031 0.000 0.883 162 N CB 0.144 38.654 38.487 0.037 0.000 1.463 162 N HN 0.413 nan 8.380 nan 0.000 0.531 163 G N 0.096 108.878 108.800 -0.030 0.000 4.782 163 G HA2 0.520 4.483 3.960 0.005 0.000 0.327 163 G HA3 0.520 4.483 3.960 0.005 0.000 0.327 163 G C -1.115 173.759 174.900 -0.044 0.000 1.466 163 G CA -0.414 44.662 45.100 -0.040 0.000 1.017 163 G HN 0.170 nan 8.290 nan 0.000 0.543 164 V N 1.610 121.536 119.914 0.020 0.000 2.604 164 V HA 0.539 4.662 4.120 0.005 0.000 0.305 164 V C -0.205 175.938 176.094 0.081 0.000 1.043 164 V CA -0.821 61.522 62.300 0.070 0.000 0.888 164 V CB 2.153 34.087 31.823 0.185 0.000 0.995 164 V HN 0.386 nan 8.190 nan 0.000 0.429 165 L N 4.206 125.477 121.223 0.080 0.000 2.319 165 L HA 0.568 4.911 4.340 0.005 0.000 0.281 165 L C -0.589 176.334 176.870 0.089 0.000 1.005 165 L CA -0.432 54.452 54.840 0.075 0.000 0.828 165 L CB 1.628 43.714 42.059 0.046 0.000 1.227 165 L HN 0.582 nan 8.230 nan 0.000 0.415 166 N N 1.536 120.300 118.700 0.107 0.000 2.408 166 N HA 0.316 5.059 4.740 0.005 0.000 0.280 166 N C -0.934 174.639 175.510 0.105 0.000 1.002 166 N CA -0.198 52.900 53.050 0.081 0.000 0.907 166 N CB 2.191 40.767 38.487 0.147 0.000 1.161 166 N HN 0.328 nan 8.380 nan 0.000 0.488 167 S N 2.138 117.852 115.700 0.023 0.000 2.474 167 S HA 0.393 4.865 4.470 0.005 0.000 0.321 167 S C -0.312 174.304 174.600 0.028 0.000 1.080 167 S CA -0.740 57.509 58.200 0.082 0.000 1.106 167 S CB 0.797 64.041 63.200 0.073 0.000 0.984 167 S HN 0.420 nan 8.310 nan 0.000 0.464 168 W N 2.363 123.712 121.300 0.081 0.000 1.945 168 W HA 0.459 5.122 4.660 0.005 0.000 0.606 168 W C -0.023 176.562 176.519 0.110 0.000 1.803 168 W CA -0.274 57.123 57.345 0.086 0.000 1.990 168 W CB 0.628 30.108 29.460 0.033 0.000 2.848 168 W HN 0.527 nan 8.180 nan 0.000 0.771 169 T N -0.511 114.326 114.554 0.472 0.000 3.097 169 T HA 0.078 4.431 4.350 0.005 0.000 0.332 169 T C -1.025 173.921 174.700 0.410 0.000 1.269 169 T CA -0.843 61.462 62.100 0.342 0.000 1.076 169 T CB 2.265 71.306 68.868 0.289 0.000 1.209 169 T HN 0.196 nan 8.240 nan 0.000 0.474 170 D N 1.823 122.389 120.400 0.276 0.000 2.389 170 D HA 0.049 4.692 4.640 0.005 0.000 0.247 170 D C 0.397 176.835 176.300 0.231 0.000 1.128 170 D CA 0.005 54.157 54.000 0.253 0.000 0.884 170 D CB 1.133 42.018 40.800 0.143 0.000 1.194 170 D HN 0.696 nan 8.370 nan 0.000 0.441 171 Q N 2.386 122.300 119.800 0.190 0.000 2.394 171 Q HA -0.190 4.153 4.340 0.005 0.000 0.347 171 Q C -0.706 175.194 176.000 -0.168 0.000 1.144 171 Q CA 0.508 56.122 55.803 -0.316 0.000 1.050 171 Q CB 0.393 28.887 28.738 -0.406 0.000 1.188 171 Q HN 0.433 nan 8.270 nan 0.000 0.406 172 D N 1.164 121.435 120.400 -0.215 0.000 2.351 172 D HA 0.046 4.688 4.640 0.005 0.000 0.251 172 D C 0.856 177.102 176.300 -0.091 0.000 1.137 172 D CA 0.579 54.518 54.000 -0.103 0.000 0.879 172 D CB 0.939 41.695 40.800 -0.074 0.000 1.181 172 D HN 0.610 nan 8.370 nan 0.000 0.448 173 S N 3.612 119.280 115.700 -0.053 0.000 2.444 173 S HA -0.270 4.203 4.470 0.005 0.000 0.225 173 S C 1.234 175.804 174.600 -0.051 0.000 1.042 173 S CA 0.908 59.083 58.200 -0.043 0.000 1.132 173 S CB -0.310 62.875 63.200 -0.026 0.000 1.099 173 S HN 0.385 nan 8.310 nan 0.000 0.417 174 K N 1.909 122.282 120.400 -0.044 0.000 2.535 174 K HA 0.371 4.694 4.320 0.005 0.000 0.242 174 K C -0.412 176.158 176.600 -0.051 0.000 1.210 174 K CA -0.070 56.190 56.287 -0.044 0.000 1.178 174 K CB -0.459 32.022 32.500 -0.032 0.000 1.778 174 K HN 0.456 nan 8.250 nan 0.000 0.372 175 D N -1.337 119.019 120.400 -0.073 0.000 1.478 175 D HA -0.058 4.585 4.640 0.005 0.000 0.685 175 D C -0.710 175.511 176.300 -0.132 0.000 0.911 175 D CA 0.468 54.420 54.000 -0.081 0.000 1.182 175 D CB 0.272 41.034 40.800 -0.064 0.000 2.087 175 D HN 0.113 nan 8.370 nan 0.000 0.404 176 S N 0.428 116.035 115.700 -0.156 0.000 3.586 176 S HA -0.129 4.344 4.470 0.005 0.000 0.309 176 S C 0.255 174.687 174.600 -0.281 0.000 1.195 176 S CA 1.240 59.302 58.200 -0.230 0.000 0.895 176 S CB -1.865 61.190 63.200 -0.242 0.000 0.983 176 S HN 0.587 nan 8.310 nan 0.000 0.563 177 T N -1.277 113.160 114.554 -0.195 0.000 2.948 177 T HA 0.822 5.174 4.350 0.005 0.000 0.285 177 T C -0.274 174.314 174.700 -0.186 0.000 1.019 177 T CA -0.707 61.344 62.100 -0.080 0.000 1.013 177 T CB 1.219 70.115 68.868 0.047 0.000 1.117 177 T HN 0.149 nan 8.240 nan 0.000 0.533 178 Y N -0.645 119.663 120.300 0.014 0.000 2.675 178 Y HA 0.718 5.271 4.550 0.005 0.000 0.328 178 Y C 0.370 176.367 175.900 0.161 0.000 1.092 178 Y CA -0.941 57.187 58.100 0.047 0.000 1.190 178 Y CB 2.270 40.722 38.460 -0.013 0.000 1.350 178 Y HN 0.796 nan 8.280 nan 0.000 0.525 179 S N 1.624 117.561 115.700 0.395 0.000 2.543 179 S HA 0.633 5.106 4.470 0.005 0.000 0.273 179 S C -1.286 173.387 174.600 0.121 0.000 1.152 179 S CA -0.934 57.441 58.200 0.291 0.000 0.910 179 S CB 1.615 64.900 63.200 0.141 0.000 1.105 179 S HN 0.634 nan 8.310 nan 0.000 0.465 180 M N 1.553 121.158 119.600 0.008 0.000 2.593 180 M HA 0.803 5.286 4.480 0.005 0.000 0.290 180 M C -1.218 175.054 176.300 -0.046 0.000 1.244 180 M CA -0.470 54.706 55.300 -0.205 0.000 0.857 180 M CB 2.241 34.418 32.600 -0.705 0.000 1.738 180 M HN 0.633 nan 8.290 nan 0.000 0.461 181 S N 1.346 117.017 115.700 -0.048 0.000 2.568 181 S HA 0.879 5.352 4.470 0.005 0.000 0.302 181 S C -1.031 173.518 174.600 -0.085 0.000 1.082 181 S CA -0.609 57.603 58.200 0.020 0.000 1.009 181 S CB 1.738 65.009 63.200 0.119 0.000 1.069 181 S HN 0.756 nan 8.310 nan 0.000 0.500 182 S N 1.299 116.971 115.700 -0.047 0.000 2.736 182 S HA 0.517 4.990 4.470 0.005 0.000 0.285 182 S C -1.072 173.707 174.600 0.298 0.000 1.163 182 S CA -0.784 57.488 58.200 0.121 0.000 1.025 182 S CB 1.616 64.845 63.200 0.047 0.000 1.030 182 S HN 0.758 nan 8.310 nan 0.000 0.486 183 T N 4.132 118.794 114.554 0.181 0.000 3.154 183 T HA 0.251 4.604 4.350 0.005 0.000 0.381 183 T C -0.238 174.399 174.700 -0.106 0.000 1.368 183 T CA -0.450 61.663 62.100 0.022 0.000 1.155 183 T CB 0.182 69.036 68.868 -0.023 0.000 1.120 183 T HN 0.476 nan 8.240 nan 0.000 0.570 184 L N 4.150 125.124 121.223 -0.416 0.000 2.418 184 L HA 0.307 4.650 4.340 0.005 0.000 0.274 184 L C -0.162 176.474 176.870 -0.389 0.000 1.135 184 L CA 0.655 55.101 54.840 -0.657 0.000 0.870 184 L CB 0.149 41.266 42.059 -1.570 0.000 1.154 184 L HN 0.478 nan 8.230 nan 0.000 0.462 185 T N 7.057 121.469 114.554 -0.237 0.000 2.756 185 T HA 0.497 4.850 4.350 0.005 0.000 0.290 185 T C 0.294 174.926 174.700 -0.114 0.000 0.985 185 T CA -0.405 61.603 62.100 -0.153 0.000 0.955 185 T CB 1.048 69.858 68.868 -0.097 0.000 0.930 185 T HN 0.435 nan 8.240 nan 0.000 0.451 186 L N 2.191 123.363 121.223 -0.084 0.000 2.358 186 L HA 0.504 4.847 4.340 0.005 0.000 0.268 186 L C 0.609 177.484 176.870 0.008 0.000 1.032 186 L CA -1.043 53.784 54.840 -0.022 0.000 0.805 186 L CB 1.382 43.477 42.059 0.059 0.000 1.253 186 L HN 0.507 nan 8.230 nan 0.000 0.452 187 T N 1.012 115.584 114.554 0.030 0.000 2.737 187 T HA 0.045 4.398 4.350 0.005 0.000 0.296 187 T C 0.975 175.725 174.700 0.082 0.000 0.922 187 T CA -0.346 61.777 62.100 0.038 0.000 1.079 187 T CB 1.110 69.998 68.868 0.033 0.000 0.892 187 T HN 0.596 nan 8.240 nan 0.000 0.514 188 K N 3.261 123.706 120.400 0.075 0.000 2.056 188 K HA -0.348 3.975 4.320 0.005 0.000 0.225 188 K C 1.243 177.952 176.600 0.181 0.000 1.053 188 K CA 2.643 59.002 56.287 0.120 0.000 0.966 188 K CB -0.186 32.360 32.500 0.076 0.000 0.735 188 K HN 0.580 nan 8.250 nan 0.000 0.455 189 D N 0.437 120.904 120.400 0.112 0.000 2.106 189 D HA -0.204 4.439 4.640 0.005 0.000 0.191 189 D C 1.899 178.265 176.300 0.110 0.000 0.997 189 D CA 1.541 55.596 54.000 0.091 0.000 0.834 189 D CB -0.587 40.244 40.800 0.051 0.000 0.956 189 D HN 0.468 nan 8.370 nan 0.000 0.448 190 E N -0.361 119.908 120.200 0.115 0.000 2.136 190 E HA -0.255 4.097 4.350 0.005 0.000 0.202 190 E C 2.080 178.820 176.600 0.233 0.000 1.019 190 E CA 1.210 57.695 56.400 0.142 0.000 0.819 190 E CB -0.311 29.443 29.700 0.089 0.000 0.739 190 E HN 0.435 nan 8.360 nan 0.000 0.458 191 Y N 2.181 122.574 120.300 0.155 0.000 2.089 191 Y HA -0.175 4.378 4.550 0.005 0.000 0.282 191 Y C 1.827 177.896 175.900 0.283 0.000 1.139 191 Y CA 2.049 60.302 58.100 0.255 0.000 1.123 191 Y CB -0.225 38.335 38.460 0.166 0.000 0.980 191 Y HN -0.007 nan 8.280 nan 0.000 0.493 192 E N 0.300 120.485 120.200 -0.025 0.000 2.482 192 E HA -0.086 4.267 4.350 0.005 0.000 0.200 192 E C 1.246 177.795 176.600 -0.086 0.000 1.147 192 E CA 0.283 56.616 56.400 -0.112 0.000 0.912 192 E CB -0.356 29.368 29.700 0.041 0.000 0.938 192 E HN 0.459 nan 8.360 nan 0.000 0.519 193 R N 0.596 121.066 120.500 -0.049 0.000 2.509 193 R HA 0.180 4.522 4.340 0.005 0.000 0.300 193 R C -0.281 175.737 176.300 -0.470 0.000 0.985 193 R CA 0.041 56.034 56.100 -0.178 0.000 1.092 193 R CB 0.388 30.603 30.300 -0.142 0.000 1.237 193 R HN 0.300 nan 8.270 nan 0.000 0.546 194 H N -1.453 117.560 119.070 -0.095 0.000 3.017 194 H HA 0.061 4.620 4.556 0.005 0.000 0.346 194 H C 0.123 175.435 175.328 -0.028 0.000 1.286 194 H CA -0.675 55.357 56.048 -0.026 0.000 1.120 194 H CB 1.539 31.289 29.762 -0.019 0.000 1.860 194 H HN -0.036 nan 8.280 nan 0.000 0.542 195 N N 0.228 118.986 118.700 0.097 0.000 2.415 195 N HA -0.017 4.725 4.740 0.005 0.000 0.174 195 N C -0.568 174.783 175.510 -0.264 0.000 1.048 195 N CA 0.178 53.175 53.050 -0.090 0.000 0.895 195 N CB 0.846 39.288 38.487 -0.074 0.000 1.036 195 N HN 0.287 nan 8.380 nan 0.000 0.449 196 S N 0.229 115.835 115.700 -0.156 0.000 2.605 196 S HA 0.387 4.860 4.470 0.005 0.000 0.279 196 S C -1.813 172.838 174.600 0.086 0.000 1.166 196 S CA -0.740 57.241 58.200 -0.364 0.000 0.975 196 S CB 0.800 63.870 63.200 -0.216 0.000 1.111 196 S HN 0.169 nan 8.310 nan 0.000 0.465 197 Y N 0.657 120.817 120.300 -0.232 0.000 2.534 197 Y HA 0.821 5.374 4.550 0.005 0.000 0.329 197 Y C 0.763 176.784 175.900 0.202 0.000 1.154 197 Y CA -1.576 56.585 58.100 0.102 0.000 1.192 197 Y CB 0.951 39.570 38.460 0.266 0.000 1.275 197 Y HN 0.457 nan 8.280 nan 0.000 0.491 198 T N 0.921 115.716 114.554 0.402 0.000 2.916 198 T HA 0.340 4.693 4.350 0.005 0.000 0.298 198 T C -1.369 173.498 174.700 0.279 0.000 1.031 198 T CA -0.528 61.736 62.100 0.273 0.000 0.993 198 T CB 1.298 70.254 68.868 0.147 0.000 1.045 198 T HN 0.825 nan 8.240 nan 0.000 0.454 199 c N 3.632 122.288 118.600 0.095 0.000 2.303 199 c HA 0.765 5.338 4.570 0.005 0.000 0.326 199 c C -0.237 173.723 174.090 -0.218 0.000 1.285 199 c CA -0.394 55.769 56.329 -0.276 0.000 1.675 199 c CB -0.316 41.886 42.510 -0.513 0.000 2.289 199 c HN 0.942 nan 8.230 nan 0.000 0.512 200 E N 3.355 123.408 120.200 -0.245 0.000 2.155 200 E HA 0.681 5.034 4.350 0.005 0.000 0.264 200 E C -0.674 175.820 176.600 -0.177 0.000 0.886 200 E CA 0.031 56.342 56.400 -0.149 0.000 0.752 200 E CB 1.614 31.271 29.700 -0.071 0.000 1.133 200 E HN 0.945 nan 8.360 nan 0.000 0.414 201 A N 3.304 126.034 122.820 -0.149 0.000 2.331 201 A HA 0.638 4.960 4.320 0.005 0.000 0.320 201 A C -0.686 176.868 177.584 -0.050 0.000 1.138 201 A CA -0.716 51.242 52.037 -0.132 0.000 0.790 201 A CB 1.217 20.096 19.000 -0.202 0.000 1.206 201 A HN 0.529 nan 8.150 nan 0.000 0.470 202 T N 3.007 117.562 114.554 0.002 0.000 2.842 202 T HA 0.438 4.791 4.350 0.005 0.000 0.308 202 T C -0.659 174.127 174.700 0.144 0.000 1.041 202 T CA -0.083 62.049 62.100 0.054 0.000 0.964 202 T CB -0.025 68.866 68.868 0.038 0.000 0.972 202 T HN 0.674 nan 8.240 nan 0.000 0.460 203 H N 2.907 121.999 119.070 0.035 0.000 3.177 203 H HA 0.246 4.805 4.556 0.005 0.000 0.314 203 H C -0.305 175.077 175.328 0.089 0.000 1.059 203 H CA -0.650 55.454 56.048 0.093 0.000 1.515 203 H CB 0.754 30.597 29.762 0.135 0.000 1.672 203 H HN 0.486 nan 8.280 nan 0.000 0.514 204 K N 4.060 124.384 120.400 -0.127 0.000 1.795 204 K HA -0.087 4.236 4.320 0.005 0.000 0.218 204 K C -0.220 176.289 176.600 -0.151 0.000 1.170 204 K CA 1.038 57.251 56.287 -0.124 0.000 1.405 204 K CB 0.065 32.512 32.500 -0.088 0.000 0.908 204 K HN 0.676 nan 8.250 nan 0.000 0.319 205 T N -1.139 113.402 114.554 -0.022 0.000 3.417 205 T HA 0.024 4.377 4.350 0.005 0.000 0.279 205 T C -0.002 174.740 174.700 0.071 0.000 0.918 205 T CA -0.229 61.906 62.100 0.059 0.000 1.005 205 T CB 0.480 69.475 68.868 0.211 0.000 1.212 205 T HN 0.202 nan 8.240 nan 0.000 0.510 206 S N 1.568 117.317 115.700 0.081 0.000 2.654 206 S HA 0.459 4.932 4.470 0.005 0.000 0.283 206 S C 1.385 176.009 174.600 0.039 0.000 1.180 206 S CA -0.310 57.926 58.200 0.060 0.000 1.021 206 S CB 1.639 64.877 63.200 0.063 0.000 1.018 206 S HN 0.562 nan 8.310 nan 0.000 0.532 207 T N -0.175 114.397 114.554 0.030 0.000 2.898 207 T HA 0.057 4.409 4.350 0.005 0.000 0.241 207 T C 0.602 175.315 174.700 0.022 0.000 1.024 207 T CA 0.060 62.173 62.100 0.022 0.000 1.174 207 T CB -0.425 68.454 68.868 0.019 0.000 0.873 207 T HN 0.444 nan 8.240 nan 0.000 0.422 208 S N 3.627 119.340 115.700 0.021 0.000 2.701 208 S HA 0.383 4.856 4.470 0.005 0.000 0.317 208 S C -2.527 172.083 174.600 0.017 0.000 1.149 208 S CA -0.989 57.221 58.200 0.017 0.000 1.052 208 S CB -0.120 63.089 63.200 0.015 0.000 1.257 208 S HN 0.301 nan 8.310 nan 0.000 0.532 209 P HA -0.102 nan 4.420 nan 0.000 0.257 209 P C 0.342 177.638 177.300 -0.006 0.000 1.144 209 P CA 0.078 63.183 63.100 0.008 0.000 0.761 209 P CB 0.062 31.765 31.700 0.004 0.000 0.734 210 I N 3.204 123.765 120.570 -0.015 0.000 2.680 210 I HA 0.137 4.310 4.170 0.005 0.000 0.286 210 I C -0.066 176.019 176.117 -0.053 0.000 1.144 210 I CA 0.001 61.282 61.300 -0.032 0.000 1.370 210 I CB -0.391 37.582 38.000 -0.045 0.000 1.420 210 I HN 0.037 nan 8.210 nan 0.000 0.540 211 V N 7.080 126.975 119.914 -0.033 0.000 2.459 211 V HA 0.566 4.689 4.120 0.005 0.000 0.295 211 V C -0.360 175.726 176.094 -0.013 0.000 1.029 211 V CA -0.583 61.699 62.300 -0.030 0.000 0.874 211 V CB 1.876 33.694 31.823 -0.008 0.000 0.985 211 V HN 0.866 nan 8.190 nan 0.000 0.438 212 K N 4.036 124.430 120.400 -0.010 0.000 2.375 212 K HA 0.737 5.060 4.320 0.005 0.000 0.249 212 K C -0.876 175.768 176.600 0.073 0.000 0.942 212 K CA -0.644 55.658 56.287 0.025 0.000 0.806 212 K CB 2.413 34.924 32.500 0.019 0.000 1.227 212 K HN 0.760 nan 8.250 nan 0.000 0.430 213 S N 0.844 116.597 115.700 0.090 0.000 2.677 213 S HA 0.672 5.144 4.470 0.005 0.000 0.304 213 S C -1.523 173.176 174.600 0.166 0.000 1.108 213 S CA -0.756 57.515 58.200 0.120 0.000 0.944 213 S CB 1.060 64.294 63.200 0.058 0.000 1.127 213 S HN 0.544 nan 8.310 nan 0.000 0.511 214 F N 1.522 121.466 119.950 -0.009 0.000 2.653 214 F HA 0.449 4.979 4.527 0.005 0.000 0.327 214 F C -1.035 174.692 175.800 -0.121 0.000 1.195 214 F CA -0.683 57.271 58.000 -0.076 0.000 0.993 214 F CB 0.849 39.775 39.000 -0.124 0.000 1.259 214 F HN 0.587 nan 8.300 nan 0.000 0.478 215 N N 6.172 124.616 118.700 -0.426 0.000 2.482 215 N HA 0.103 4.846 4.740 0.005 0.000 0.242 215 N C 1.287 176.531 175.510 -0.443 0.000 1.100 215 N CA -0.162 52.616 53.050 -0.454 0.000 0.946 215 N CB 0.670 39.053 38.487 -0.173 0.000 1.227 215 N HN 1.037 nan 8.380 nan 0.000 0.508 216 R N 4.171 124.231 120.500 -0.734 0.000 2.127 216 R HA -0.224 4.119 4.340 0.005 0.000 0.238 216 R C 1.641 177.867 176.300 -0.123 0.000 1.134 216 R CA 1.711 57.629 56.100 -0.302 0.000 0.975 216 R CB -0.266 29.768 30.300 -0.443 0.000 0.865 216 R HN 0.664 nan 8.270 nan 0.000 0.447 217 N N 1.052 119.659 118.700 -0.155 0.000 2.105 217 N HA -0.202 4.541 4.740 0.005 0.000 0.190 217 N C 0.455 175.940 175.510 -0.042 0.000 1.066 217 N CA 1.494 54.494 53.050 -0.083 0.000 0.861 217 N CB -0.441 37.995 38.487 -0.086 0.000 1.048 217 N HN 0.365 nan 8.380 nan 0.000 0.442 218 E N 0.021 120.196 120.200 -0.041 0.000 2.412 218 E HA 0.042 4.395 4.350 0.005 0.000 0.207 218 E C -0.333 176.266 176.600 -0.002 0.000 1.252 218 E CA -0.255 56.133 56.400 -0.020 0.000 1.004 218 E CB -0.397 29.290 29.700 -0.020 0.000 1.027 218 E HN 0.302 nan 8.360 nan 0.000 0.517 219 C N 0.000 119.304 119.300 0.007 0.000 2.653 219 C HA 0.000 4.463 4.460 0.005 0.000 0.325 219 C CA 0.000 59.036 59.018 0.029 0.000 1.963 219 C CB 0.000 27.766 27.740 0.044 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568