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 2if7_1_D DATA FIRST_RESID 2 DATA SEQUENCE SLTPLMVNGI LGESVTLPLE FPAGEKVNFI TWLFNETSLA FIVPHETKSP DATA SEQUENCE EIHVTNPKQG KRLNFTQSYS LQLSNLKMED TGSYRAQIST KTSAKLSSYT DATA SEQUENCE LRILRQLRNI QVTNHSQLFQ NMTcELHLTc SVEDADDNVS FRWEALGNTL DATA SEQUENCE SSQPNLTVSW DPRISSEQDY TcIAENAVSN LSFSVSAQKL cE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.553 174.600 -0.079 0.000 1.055 2 S CA 0.000 58.141 58.200 -0.098 0.000 1.107 2 S CB 0.000 63.158 63.200 -0.069 0.000 0.593 3 L N 1.979 123.164 121.223 -0.063 0.000 2.130 3 L HA 0.347 4.688 4.340 0.000 0.000 0.200 3 L C 0.660 177.501 176.870 -0.048 0.000 1.075 3 L CA 1.528 56.339 54.840 -0.047 0.000 0.768 3 L CB -0.953 41.085 42.059 -0.034 0.000 0.933 3 L HN 0.421 nan 8.230 nan 0.000 0.451 4 T N 1.550 116.073 114.554 -0.052 0.000 2.929 4 T HA 0.328 4.678 4.350 0.000 0.000 0.284 4 T C -2.333 172.324 174.700 -0.071 0.000 1.014 4 T CA -1.193 60.880 62.100 -0.045 0.000 1.051 4 T CB 1.536 70.385 68.868 -0.031 0.000 1.028 4 T HN 0.016 nan 8.240 nan 0.000 0.485 5 P HA -0.008 nan 4.420 nan 0.000 0.256 5 P C -0.389 176.855 177.300 -0.093 0.000 1.173 5 P CA -0.435 62.627 63.100 -0.063 0.000 0.768 5 P CB 0.057 31.769 31.700 0.020 0.000 0.758 6 L N 5.478 126.567 121.223 -0.223 0.000 2.565 6 L HA 0.094 4.434 4.340 0.000 0.000 0.275 6 L C 0.299 177.143 176.870 -0.043 0.000 1.137 6 L CA 0.290 55.023 54.840 -0.178 0.000 0.915 6 L CB -0.533 41.335 42.059 -0.319 0.000 1.232 6 L HN 0.328 nan 8.230 nan 0.000 0.473 7 M N 6.170 125.773 119.600 0.005 0.000 2.238 7 M HA 0.274 4.754 4.480 0.000 0.000 0.350 7 M C -0.533 175.805 176.300 0.063 0.000 1.321 7 M CA 0.153 55.483 55.300 0.050 0.000 1.097 7 M CB 0.600 33.221 32.600 0.034 0.000 1.713 7 M HN 0.509 nan 8.290 nan 0.000 0.455 8 V N 3.234 123.199 119.914 0.086 0.000 3.007 8 V HA 0.636 4.756 4.120 0.000 0.000 0.311 8 V C -0.948 175.166 176.094 0.033 0.000 1.120 8 V CA -1.134 61.205 62.300 0.065 0.000 0.980 8 V CB 2.299 34.179 31.823 0.096 0.000 1.033 8 V HN 0.867 nan 8.190 nan 0.000 0.429 9 N N 1.563 120.270 118.700 0.011 0.000 2.392 9 N HA 0.756 5.496 4.740 0.000 0.000 0.283 9 N C -0.169 175.325 175.510 -0.025 0.000 1.003 9 N CA -0.131 52.917 53.050 -0.003 0.000 0.892 9 N CB 1.979 40.464 38.487 -0.004 0.000 1.193 9 N HN 1.225 nan 8.380 nan 0.000 0.487 10 G N 1.448 110.226 108.800 -0.036 0.000 2.461 10 G HA2 0.515 4.475 3.960 0.000 0.000 0.323 10 G HA3 0.515 4.475 3.960 0.000 0.000 0.323 10 G C -0.377 174.495 174.900 -0.047 0.000 1.229 10 G CA -0.600 44.466 45.100 -0.058 0.000 0.941 10 G HN 0.503 nan 8.290 nan 0.000 0.477 11 I N 2.518 123.058 120.570 -0.049 0.000 2.363 11 I HA 0.072 4.242 4.170 0.000 0.000 0.292 11 I C 0.612 176.702 176.117 -0.045 0.000 1.075 11 I CA -0.511 60.764 61.300 -0.042 0.000 1.333 11 I CB 1.215 39.190 38.000 -0.040 0.000 1.415 11 I HN 0.356 nan 8.210 nan 0.000 0.502 12 L N 7.862 129.064 121.223 -0.036 0.000 2.747 12 L HA 0.023 4.363 4.340 0.000 0.000 0.286 12 L C 1.162 178.010 176.870 -0.037 0.000 1.216 12 L CA 1.734 56.554 54.840 -0.033 0.000 0.930 12 L CB -0.069 41.977 42.059 -0.022 0.000 1.216 12 L HN 0.961 nan 8.230 nan 0.000 0.486 13 G N 2.262 111.036 108.800 -0.043 0.000 2.345 13 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 13 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 13 G C 0.496 175.366 174.900 -0.051 0.000 1.058 13 G CA 0.238 45.312 45.100 -0.042 0.000 0.632 13 G HN 0.644 nan 8.290 nan 0.000 0.508 14 E N 0.348 120.514 120.200 -0.056 0.000 3.837 14 E HA 0.648 4.999 4.350 0.000 0.000 0.280 14 E C 0.515 177.065 176.600 -0.083 0.000 1.282 14 E CA 0.088 56.450 56.400 -0.063 0.000 1.431 14 E CB 0.936 30.602 29.700 -0.057 0.000 1.509 14 E HN 0.611 nan 8.360 nan 0.000 0.728 15 S N -0.737 114.907 115.700 -0.092 0.000 2.627 15 S HA 0.660 5.130 4.470 0.000 0.000 0.283 15 S C -0.806 173.715 174.600 -0.131 0.000 1.127 15 S CA -0.919 57.208 58.200 -0.122 0.000 0.863 15 S CB 1.498 64.624 63.200 -0.123 0.000 1.121 15 S HN 0.387 nan 8.310 nan 0.000 0.479 16 V N -0.974 118.835 119.914 -0.176 0.000 2.789 16 V HA 0.921 5.041 4.120 0.000 0.000 0.311 16 V C -0.249 175.712 176.094 -0.223 0.000 1.073 16 V CA -0.486 61.704 62.300 -0.183 0.000 0.921 16 V CB 1.153 32.851 31.823 -0.209 0.000 1.009 16 V HN 1.231 nan 8.190 nan 0.000 0.426 17 T N 2.194 116.640 114.554 -0.180 0.000 2.823 17 T HA 0.785 5.135 4.350 0.000 0.000 0.279 17 T C -0.622 173.964 174.700 -0.190 0.000 0.998 17 T CA -0.627 61.356 62.100 -0.194 0.000 0.994 17 T CB 1.304 70.100 68.868 -0.119 0.000 0.960 17 T HN 0.759 nan 8.240 nan 0.000 0.448 18 L N 4.575 125.632 121.223 -0.277 0.000 2.342 18 L HA 0.478 4.818 4.340 0.000 0.000 0.276 18 L C -2.466 174.379 176.870 -0.042 0.000 0.997 18 L CA -2.282 52.389 54.840 -0.282 0.000 0.838 18 L CB 1.996 43.650 42.059 -0.674 0.000 1.224 18 L HN 0.465 nan 8.230 nan 0.000 0.416 19 P HA 0.590 nan 4.420 nan 0.000 0.297 19 P C -1.181 176.273 177.300 0.255 0.000 1.307 19 P CA -0.573 62.643 63.100 0.194 0.000 0.773 19 P CB 1.161 32.934 31.700 0.121 0.000 1.265 20 L N -1.738 119.519 121.223 0.057 0.000 2.350 20 L HA 0.523 4.863 4.340 0.000 0.000 0.260 20 L C 0.247 176.795 176.870 -0.538 0.000 1.015 20 L CA -0.714 54.056 54.840 -0.116 0.000 0.821 20 L CB 0.757 42.758 42.059 -0.095 0.000 1.370 20 L HN 0.276 nan 8.230 nan 0.000 0.416 21 E N 0.111 120.050 120.200 -0.436 0.000 2.283 21 E HA 0.396 4.746 4.350 0.000 0.000 0.271 21 E C -0.380 175.918 176.600 -0.503 0.000 1.031 21 E CA -0.318 55.764 56.400 -0.529 0.000 0.868 21 E CB 1.323 30.900 29.700 -0.205 0.000 1.094 21 E HN 0.405 nan 8.360 nan 0.000 0.401 22 F N 1.145 121.110 119.950 0.024 0.000 2.287 22 F HA 0.087 4.614 4.527 0.001 0.000 0.276 22 F C -0.421 175.380 175.800 0.001 0.000 1.047 22 F CA 0.287 58.299 58.000 0.020 0.000 1.194 22 F CB -1.499 37.515 39.000 0.022 0.000 1.118 22 F HN 0.465 nan 8.300 nan 0.000 0.556 23 P HA 0.423 nan 4.420 nan 0.000 0.206 23 P C 0.294 177.703 177.300 0.183 0.000 1.136 23 P CA 1.823 65.052 63.100 0.215 0.000 0.905 23 P CB 0.906 32.666 31.700 0.099 0.000 0.754 24 A N -2.202 120.674 122.820 0.094 0.000 2.409 24 A HA 0.291 4.611 4.320 0.000 0.000 0.219 24 A C 1.692 179.292 177.584 0.026 0.000 2.880 24 A CA 0.652 52.717 52.037 0.045 0.000 1.554 24 A CB -1.472 17.545 19.000 0.028 0.000 0.225 24 A HN 0.296 nan 8.150 nan 0.000 0.542 25 G N 0.071 108.888 108.800 0.028 0.000 2.425 25 G HA2 0.221 4.181 3.960 0.000 0.000 0.213 25 G HA3 0.221 4.181 3.960 0.000 0.000 0.213 25 G C 0.626 175.531 174.900 0.007 0.000 1.201 25 G CA 1.150 46.258 45.100 0.014 0.000 0.799 25 G HN 0.550 nan 8.290 nan 0.000 0.534 26 E N -0.124 120.080 120.200 0.006 0.000 2.221 26 E HA 0.403 4.753 4.350 0.000 0.000 0.268 26 E C -0.904 175.693 176.600 -0.004 0.000 0.933 26 E CA -0.791 55.606 56.400 -0.005 0.000 0.809 26 E CB 1.432 31.123 29.700 -0.015 0.000 1.190 26 E HN 0.012 nan 8.360 nan 0.000 0.406 27 K N 3.246 123.638 120.400 -0.014 0.000 2.276 27 K HA 0.183 4.503 4.320 0.000 0.000 0.285 27 K C -0.224 176.346 176.600 -0.050 0.000 1.062 27 K CA -0.528 55.748 56.287 -0.018 0.000 0.918 27 K CB 0.847 33.339 32.500 -0.014 0.000 1.055 27 K HN 0.398 nan 8.250 nan 0.000 0.477 28 V N 1.955 121.835 119.914 -0.057 0.000 2.732 28 V HA 0.135 4.255 4.120 0.000 0.000 0.297 28 V C 0.716 176.698 176.094 -0.187 0.000 1.060 28 V CA -0.122 62.105 62.300 -0.121 0.000 1.038 28 V CB 1.226 32.988 31.823 -0.101 0.000 1.003 28 V HN 0.925 nan 8.190 nan 0.000 0.481 29 N N 2.524 121.015 118.700 -0.349 0.000 2.093 29 N HA 0.208 4.948 4.740 0.000 0.000 0.191 29 N C -0.177 175.079 175.510 -0.423 0.000 1.062 29 N CA 1.691 54.433 53.050 -0.514 0.000 0.854 29 N CB -0.100 37.753 38.487 -1.057 0.000 1.043 29 N HN 0.786 nan 8.380 nan 0.000 0.438 30 F N -0.238 119.633 119.950 -0.133 0.000 2.675 30 F HA 0.669 5.196 4.527 0.000 0.000 0.324 30 F C -0.828 174.784 175.800 -0.313 0.000 1.106 30 F CA -1.602 56.228 58.000 -0.283 0.000 0.970 30 F CB 1.024 39.833 39.000 -0.318 0.000 1.385 30 F HN -0.158 nan 8.300 nan 0.000 0.489 31 I N -0.678 119.735 120.570 -0.261 0.000 2.722 31 I HA 0.775 4.945 4.170 0.000 0.000 0.295 31 I C -1.206 174.694 176.117 -0.362 0.000 1.161 31 I CA -0.777 60.356 61.300 -0.277 0.000 1.032 31 I CB 2.233 40.065 38.000 -0.280 0.000 1.244 31 I HN 0.749 nan 8.210 nan 0.000 0.421 32 T N 3.340 117.768 114.554 -0.210 0.000 2.879 32 T HA 0.494 4.844 4.350 0.000 0.000 0.290 32 T C -1.872 172.794 174.700 -0.056 0.000 0.993 32 T CA -0.166 61.902 62.100 -0.053 0.000 0.975 32 T CB 0.810 69.784 68.868 0.177 0.000 0.981 32 T HN 0.600 nan 8.240 nan 0.000 0.439 33 W N 5.413 126.756 121.300 0.072 0.000 2.322 33 W HA 0.564 5.224 4.660 0.000 0.000 0.307 33 W C -0.403 176.212 176.519 0.160 0.000 1.220 33 W CA -0.964 56.470 57.345 0.148 0.000 1.210 33 W CB 1.002 30.606 29.460 0.240 0.000 1.223 33 W HN 0.322 nan 8.180 nan 0.000 0.511 34 L N 4.915 126.360 121.223 0.370 0.000 2.329 34 L HA 0.468 4.808 4.340 0.000 0.000 0.279 34 L C -0.758 176.248 176.870 0.226 0.000 1.014 34 L CA -1.140 53.846 54.840 0.244 0.000 0.814 34 L CB 0.814 42.951 42.059 0.130 0.000 1.257 34 L HN 0.283 nan 8.230 nan 0.000 0.424 35 F N 4.339 124.242 119.950 -0.078 0.000 2.430 35 F HA 0.420 4.947 4.527 0.000 0.000 0.362 35 F C 0.521 176.190 175.800 -0.219 0.000 1.103 35 F CA -0.731 57.049 58.000 -0.365 0.000 1.045 35 F CB 0.448 39.147 39.000 -0.502 0.000 1.276 35 F HN 0.647 nan 8.300 nan 0.000 0.444 36 N N 4.245 122.575 118.700 -0.616 0.000 2.746 36 N HA -0.214 4.526 4.740 0.000 0.000 0.250 36 N C 0.124 175.365 175.510 -0.447 0.000 1.055 36 N CA 1.509 54.131 53.050 -0.713 0.000 0.699 36 N CB -0.813 36.759 38.487 -1.526 0.000 0.919 36 N HN 0.806 nan 8.380 nan 0.000 0.548 37 E N -3.138 116.921 120.200 -0.236 0.000 4.289 37 E HA -0.148 4.202 4.350 0.000 0.000 0.375 37 E C -0.172 176.368 176.600 -0.101 0.000 0.624 37 E CA 1.654 57.968 56.400 -0.143 0.000 1.443 37 E CB -1.486 28.128 29.700 -0.144 0.000 1.807 37 E HN 0.876 nan 8.360 nan 0.000 0.378 38 T N -3.593 110.900 114.554 -0.101 0.000 2.864 38 T HA 0.683 5.033 4.350 0.000 0.000 0.299 38 T C -0.330 174.398 174.700 0.046 0.000 1.166 38 T CA -0.087 62.001 62.100 -0.020 0.000 1.007 38 T CB 2.050 70.916 68.868 -0.004 0.000 1.219 38 T HN 0.141 nan 8.240 nan 0.000 0.506 39 S N 1.212 116.961 115.700 0.081 0.000 2.489 39 S HA 0.404 4.875 4.470 0.000 0.000 0.277 39 S C 0.716 175.424 174.600 0.180 0.000 1.230 39 S CA -0.850 57.432 58.200 0.136 0.000 1.053 39 S CB 0.481 63.757 63.200 0.127 0.000 0.955 39 S HN 0.659 nan 8.310 nan 0.000 0.488 40 L N 5.167 126.537 121.223 0.245 0.000 2.084 40 L HA 0.576 4.916 4.340 0.000 0.000 0.202 40 L C 0.872 177.908 176.870 0.277 0.000 1.074 40 L CA 1.763 56.765 54.840 0.270 0.000 0.757 40 L CB -0.637 41.619 42.059 0.328 0.000 0.918 40 L HN 0.910 nan 8.230 nan 0.000 0.444 41 A N -2.474 120.535 122.820 0.315 0.000 2.610 41 A HA 0.501 4.821 4.320 0.000 0.000 0.291 41 A C -1.805 175.926 177.584 0.246 0.000 1.086 41 A CA -0.437 51.757 52.037 0.263 0.000 0.677 41 A CB 0.598 19.751 19.000 0.254 0.000 1.278 41 A HN -0.042 nan 8.150 nan 0.000 0.414 42 F N 1.070 121.035 119.950 0.025 0.000 2.482 42 F HA 0.740 5.267 4.527 0.000 0.000 0.331 42 F C -0.528 175.189 175.800 -0.137 0.000 1.115 42 F CA -0.889 57.096 58.000 -0.025 0.000 0.955 42 F CB 1.407 40.411 39.000 0.007 0.000 1.136 42 F HN 0.586 nan 8.300 nan 0.000 0.452 43 I N 7.185 127.347 120.570 -0.680 0.000 2.436 43 I HA 0.516 4.686 4.170 0.000 0.000 0.289 43 I C -1.519 174.188 176.117 -0.683 0.000 1.010 43 I CA -0.786 60.148 61.300 -0.610 0.000 1.098 43 I CB 1.450 39.091 38.000 -0.598 0.000 1.266 43 I HN 0.317 nan 8.210 nan 0.000 0.434 44 V N 8.991 128.628 119.914 -0.460 0.000 2.368 44 V HA 0.360 4.480 4.120 0.000 0.000 0.266 44 V C -2.194 173.568 176.094 -0.553 0.000 1.045 44 V CA -1.526 60.548 62.300 -0.376 0.000 0.899 44 V CB 0.396 32.147 31.823 -0.121 0.000 1.006 44 V HN 0.635 nan 8.190 nan 0.000 0.470 45 P HA 0.454 nan 4.420 nan 0.000 0.281 45 P C -0.876 176.087 177.300 -0.562 0.000 1.252 45 P CA -0.098 62.652 63.100 -0.583 0.000 0.778 45 P CB 0.384 31.825 31.700 -0.431 0.000 0.895 46 H N -0.158 118.928 119.070 0.027 0.000 2.771 46 H HA 0.191 4.747 4.556 0.001 0.000 0.361 46 H C 0.782 176.180 175.328 0.116 0.000 1.108 46 H CA -0.563 55.525 56.048 0.067 0.000 1.201 46 H CB 2.233 32.019 29.762 0.040 0.000 1.681 46 H HN 0.430 nan 8.280 nan 0.000 0.534 47 E N 0.517 120.845 120.200 0.214 0.000 2.244 47 E HA -0.055 4.295 4.350 0.000 0.000 0.196 47 E C 0.968 177.623 176.600 0.092 0.000 0.939 47 E CA 0.938 57.415 56.400 0.128 0.000 0.884 47 E CB 0.220 29.970 29.700 0.084 0.000 0.850 47 E HN 0.599 nan 8.360 nan 0.000 0.481 48 T N -1.383 113.224 114.554 0.087 0.000 3.129 48 T HA 0.174 4.524 4.350 0.000 0.000 0.251 48 T C 0.353 175.071 174.700 0.029 0.000 1.117 48 T CA 0.073 62.199 62.100 0.044 0.000 1.034 48 T CB 0.105 68.990 68.868 0.027 0.000 0.968 48 T HN -0.029 nan 8.240 nan 0.000 0.526 49 K N 0.618 121.048 120.400 0.050 0.000 2.568 49 K HA 0.497 4.818 4.320 0.000 0.000 0.273 49 K C -1.036 175.614 176.600 0.084 0.000 0.951 49 K CA -0.411 55.893 56.287 0.028 0.000 0.854 49 K CB 1.660 34.130 32.500 -0.049 0.000 1.424 49 K HN -0.042 nan 8.250 nan 0.000 0.427 50 S N 3.889 119.631 115.700 0.070 0.000 2.642 50 S HA 0.083 4.553 4.470 0.000 0.000 0.308 50 S C -2.284 172.402 174.600 0.144 0.000 1.255 50 S CA -0.284 57.975 58.200 0.099 0.000 1.057 50 S CB -0.207 63.035 63.200 0.070 0.000 0.785 50 S HN 0.440 nan 8.310 nan 0.000 0.500 51 P HA 0.198 nan 4.420 nan 0.000 0.272 51 P C -0.536 176.798 177.300 0.056 0.000 1.223 51 P CA -0.298 62.884 63.100 0.137 0.000 0.784 51 P CB 0.443 32.192 31.700 0.081 0.000 0.923 52 E N 1.448 121.653 120.200 0.009 0.000 2.109 52 E HA 0.382 4.733 4.350 0.000 0.000 0.278 52 E C -0.337 176.048 176.600 -0.358 0.000 0.954 52 E CA -0.607 55.724 56.400 -0.115 0.000 0.779 52 E CB 0.454 30.150 29.700 -0.006 0.000 1.093 52 E HN 0.336 nan 8.360 nan 0.000 0.401 53 I N -0.463 119.872 120.570 -0.391 0.000 2.530 53 I HA 0.439 4.609 4.170 0.000 0.000 0.297 53 I C -0.874 174.963 176.117 -0.468 0.000 1.011 53 I CA -0.752 60.294 61.300 -0.424 0.000 1.107 53 I CB 1.437 39.278 38.000 -0.265 0.000 1.285 53 I HN 0.355 nan 8.210 nan 0.000 0.436 54 H N 4.028 123.140 119.070 0.071 0.000 2.991 54 H HA 0.510 5.066 4.556 0.000 0.000 0.304 54 H C -0.949 174.446 175.328 0.113 0.000 1.040 54 H CA -1.086 55.016 56.048 0.091 0.000 1.410 54 H CB 1.498 31.312 29.762 0.086 0.000 1.529 54 H HN 0.500 nan 8.280 nan 0.000 0.509 55 V N 3.421 123.457 119.914 0.203 0.000 2.452 55 V HA -0.119 4.001 4.120 0.000 0.000 0.286 55 V C 0.924 177.120 176.094 0.169 0.000 0.995 55 V CA 0.997 63.413 62.300 0.192 0.000 1.116 55 V CB 0.232 32.155 31.823 0.167 0.000 0.954 55 V HN 0.970 nan 8.190 nan 0.000 0.473 56 T N 3.163 117.823 114.554 0.176 0.000 3.113 56 T HA 0.008 4.358 4.350 0.000 0.000 0.256 56 T C 0.846 175.614 174.700 0.114 0.000 1.131 56 T CA 0.476 62.658 62.100 0.136 0.000 1.074 56 T CB -0.205 68.749 68.868 0.144 0.000 0.944 56 T HN 0.592 nan 8.240 nan 0.000 0.516 57 N N 1.059 119.836 118.700 0.128 0.000 2.581 57 N HA 0.194 4.934 4.740 0.000 0.000 0.279 57 N C -2.340 173.228 175.510 0.097 0.000 1.124 57 N CA -1.722 51.394 53.050 0.110 0.000 0.833 57 N CB 2.218 40.784 38.487 0.131 0.000 1.338 57 N HN -0.125 nan 8.380 nan 0.000 0.533 58 P HA -0.184 nan 4.420 nan 0.000 0.211 58 P C 0.920 178.247 177.300 0.046 0.000 1.179 58 P CA 1.237 64.373 63.100 0.059 0.000 0.910 58 P CB 0.589 32.317 31.700 0.048 0.000 0.785 59 K N -0.629 119.799 120.400 0.047 0.000 2.440 59 K HA -0.345 3.975 4.320 0.000 0.000 0.196 59 K C 2.204 178.814 176.600 0.016 0.000 0.753 59 K CA 2.887 59.197 56.287 0.039 0.000 1.072 59 K CB -1.346 31.191 32.500 0.061 0.000 1.177 59 K HN 0.212 nan 8.250 nan 0.000 0.608 60 Q N -0.373 119.428 119.800 0.002 0.000 2.112 60 Q HA -0.103 4.237 4.340 0.000 0.000 0.206 60 Q C 1.507 177.491 176.000 -0.027 0.000 0.987 60 Q CA 1.504 57.288 55.803 -0.033 0.000 0.858 60 Q CB -0.231 28.466 28.738 -0.068 0.000 0.905 60 Q HN 0.610 nan 8.270 nan 0.000 0.420 61 G N 0.754 109.550 108.800 -0.007 0.000 2.561 61 G HA2 -0.429 3.531 3.960 0.000 0.000 0.289 61 G HA3 -0.429 3.531 3.960 0.000 0.000 0.289 61 G C 0.330 175.220 174.900 -0.017 0.000 1.169 61 G CA 0.437 45.536 45.100 -0.002 0.000 0.980 61 G HN 0.331 nan 8.290 nan 0.000 0.550 62 K N 0.914 121.302 120.400 -0.021 0.000 2.442 62 K HA 0.065 4.385 4.320 0.000 0.000 0.198 62 K C 2.409 178.974 176.600 -0.058 0.000 1.042 62 K CA 1.066 57.336 56.287 -0.029 0.000 0.958 62 K CB 0.050 32.537 32.500 -0.022 0.000 0.766 62 K HN 0.385 nan 8.250 nan 0.000 0.474 63 R N 0.618 121.075 120.500 -0.072 0.000 2.193 63 R HA 0.041 4.381 4.340 0.000 0.000 0.213 63 R C 0.381 176.585 176.300 -0.160 0.000 1.055 63 R CA 0.159 56.196 56.100 -0.104 0.000 0.995 63 R CB 0.079 30.321 30.300 -0.098 0.000 0.893 63 R HN 0.041 nan 8.270 nan 0.000 0.459 64 L N 0.914 122.031 121.223 -0.176 0.000 2.309 64 L HA 0.420 4.761 4.340 0.000 0.000 0.282 64 L C -1.116 175.528 176.870 -0.377 0.000 1.036 64 L CA -0.358 54.299 54.840 -0.304 0.000 0.806 64 L CB 1.440 43.336 42.059 -0.273 0.000 1.220 64 L HN -0.076 nan 8.230 nan 0.000 0.429 65 N N 2.921 121.250 118.700 -0.617 0.000 2.934 65 N HA 0.688 5.428 4.740 0.000 0.000 0.253 65 N C -1.828 173.132 175.510 -0.917 0.000 1.466 65 N CA -0.289 52.427 53.050 -0.557 0.000 0.858 65 N CB 1.220 39.565 38.487 -0.237 0.000 1.459 65 N HN 0.391 nan 8.380 nan 0.000 0.532 66 F N -0.504 119.412 119.950 -0.057 0.000 2.565 66 F HA 0.525 5.052 4.527 0.000 0.000 0.313 66 F C 0.944 176.754 175.800 0.016 0.000 1.091 66 F CA -0.823 57.159 58.000 -0.030 0.000 0.915 66 F CB 1.744 40.770 39.000 0.044 0.000 1.208 66 F HN 0.411 nan 8.300 nan 0.000 0.453 67 T N -1.908 112.758 114.554 0.187 0.000 2.771 67 T HA 0.180 4.530 4.350 0.000 0.000 0.290 67 T C 0.979 175.721 174.700 0.071 0.000 1.005 67 T CA -0.218 61.936 62.100 0.091 0.000 0.944 67 T CB 0.932 69.828 68.868 0.048 0.000 1.147 67 T HN 0.607 nan 8.240 nan 0.000 0.534 68 Q N 0.743 120.532 119.800 -0.018 0.000 2.061 68 Q HA -0.087 4.253 4.340 0.000 0.000 0.204 68 Q C 2.069 177.833 176.000 -0.395 0.000 0.984 68 Q CA 2.291 58.018 55.803 -0.126 0.000 0.846 68 Q CB -0.734 27.948 28.738 -0.094 0.000 0.902 68 Q HN 0.862 nan 8.270 nan 0.000 0.421 69 S N -1.085 114.469 115.700 -0.243 0.000 2.763 69 S HA 0.051 4.521 4.470 0.000 0.000 0.237 69 S C -0.590 173.983 174.600 -0.045 0.000 0.966 69 S CA -0.092 57.965 58.200 -0.240 0.000 1.017 69 S CB -0.560 62.739 63.200 0.165 0.000 0.780 69 S HN 0.411 nan 8.310 nan 0.000 0.476 70 Y N -0.318 120.122 120.300 0.232 0.000 4.177 70 Y HA -0.244 4.306 4.550 -0.000 0.000 0.227 70 Y C 0.497 176.649 175.900 0.420 0.000 1.154 70 Y CA -0.133 58.138 58.100 0.284 0.000 1.887 70 Y CB -3.103 35.492 38.460 0.224 0.000 1.594 70 Y HN 0.398 nan 8.280 nan 0.000 0.668 71 S N 1.097 117.023 115.700 0.376 0.000 2.531 71 S HA 0.360 4.830 4.470 0.000 0.000 0.279 71 S C 0.387 175.005 174.600 0.031 0.000 1.305 71 S CA -0.668 57.695 58.200 0.271 0.000 1.058 71 S CB 0.995 64.269 63.200 0.123 0.000 0.899 71 S HN 0.344 nan 8.310 nan 0.000 0.493 72 L N 4.203 125.157 121.223 -0.449 0.000 2.500 72 L HA 0.207 4.547 4.340 0.000 0.000 0.272 72 L C 0.167 176.654 176.870 -0.638 0.000 1.149 72 L CA 0.643 54.932 54.840 -0.918 0.000 0.897 72 L CB -0.031 40.896 42.059 -1.885 0.000 1.178 72 L HN 0.732 nan 8.230 nan 0.000 0.473 73 Q N 5.922 125.368 119.800 -0.591 0.000 2.456 73 Q HA 0.343 4.683 4.340 0.000 0.000 0.252 73 Q C -1.555 174.184 176.000 -0.435 0.000 1.042 73 Q CA -0.483 55.067 55.803 -0.421 0.000 0.766 73 Q CB 0.979 29.544 28.738 -0.288 0.000 1.196 73 Q HN 0.848 nan 8.270 nan 0.000 0.504 74 L N 2.756 123.739 121.223 -0.400 0.000 2.334 74 L HA 0.484 4.824 4.340 0.000 0.000 0.277 74 L C -0.186 176.536 176.870 -0.247 0.000 1.075 74 L CA -0.085 54.553 54.840 -0.335 0.000 0.804 74 L CB 1.507 43.353 42.059 -0.355 0.000 1.174 74 L HN 0.759 nan 8.230 nan 0.000 0.438 75 S N 2.274 117.854 115.700 -0.200 0.000 2.704 75 S HA 0.432 4.902 4.470 0.000 0.000 0.296 75 S C -0.274 174.254 174.600 -0.121 0.000 1.138 75 S CA -0.876 57.235 58.200 -0.149 0.000 0.875 75 S CB 1.561 64.683 63.200 -0.129 0.000 1.151 75 S HN 0.708 nan 8.310 nan 0.000 0.500 76 N N 0.642 119.285 118.700 -0.095 0.000 2.678 76 N HA -0.123 4.617 4.740 0.000 0.000 0.268 76 N C -0.986 174.477 175.510 -0.079 0.000 1.010 76 N CA 0.338 53.343 53.050 -0.076 0.000 0.784 76 N CB -1.117 37.332 38.487 -0.063 0.000 0.905 76 N HN 0.544 nan 8.380 nan 0.000 0.552 77 L N 0.620 121.791 121.223 -0.086 0.000 2.540 77 L HA 0.060 4.400 4.340 0.000 0.000 0.276 77 L C 1.070 177.906 176.870 -0.058 0.000 1.212 77 L CA 1.209 55.997 54.840 -0.086 0.000 0.893 77 L CB 0.039 42.043 42.059 -0.091 0.000 1.138 77 L HN 0.183 nan 8.230 nan 0.000 0.491 78 K N 2.049 122.419 120.400 -0.051 0.000 2.221 78 K HA 0.312 4.632 4.320 0.000 0.000 0.243 78 K C 0.989 177.584 176.600 -0.008 0.000 0.968 78 K CA -0.924 55.347 56.287 -0.026 0.000 0.846 78 K CB 1.390 33.877 32.500 -0.022 0.000 1.141 78 K HN 0.378 nan 8.250 nan 0.000 0.434 79 M N 1.566 121.170 119.600 0.007 0.000 2.195 79 M HA -0.190 4.290 4.480 0.000 0.000 0.260 79 M C 1.356 177.688 176.300 0.052 0.000 1.066 79 M CA 1.766 57.081 55.300 0.025 0.000 1.089 79 M CB -0.934 31.681 32.600 0.026 0.000 1.377 79 M HN 0.709 nan 8.290 nan 0.000 0.411 80 E N -1.089 119.144 120.200 0.054 0.000 2.511 80 E HA -0.123 4.227 4.350 0.000 0.000 0.196 80 E C 0.344 177.024 176.600 0.134 0.000 1.066 80 E CA 0.641 57.100 56.400 0.098 0.000 0.871 80 E CB -0.297 29.453 29.700 0.084 0.000 0.863 80 E HN 0.413 nan 8.360 nan 0.000 0.520 81 D N 1.382 121.819 120.400 0.061 0.000 2.349 81 D HA -0.010 4.630 4.640 0.000 0.000 0.224 81 D C 0.146 176.576 176.300 0.217 0.000 1.029 81 D CA 0.376 54.384 54.000 0.013 0.000 0.879 81 D CB 0.032 40.782 40.800 -0.083 0.000 0.906 81 D HN 0.048 nan 8.370 nan 0.000 0.528 82 T N 0.636 115.326 114.554 0.227 0.000 2.937 82 T HA 0.423 4.774 4.350 0.000 0.000 0.316 82 T C 0.789 175.760 174.700 0.450 0.000 1.079 82 T CA 0.815 63.075 62.100 0.266 0.000 1.131 82 T CB 0.988 69.956 68.868 0.166 0.000 1.000 82 T HN 0.370 nan 8.240 nan 0.000 0.549 83 G N 1.144 110.194 108.800 0.418 0.000 2.347 83 G HA2 0.173 4.133 3.960 0.000 0.000 0.341 83 G HA3 0.173 4.133 3.960 0.000 0.000 0.341 83 G C -0.539 174.614 174.900 0.423 0.000 1.287 83 G CA -0.387 44.921 45.100 0.348 0.000 0.984 83 G HN 0.791 nan 8.290 nan 0.000 0.526 84 S N -0.745 115.073 115.700 0.197 0.000 2.523 84 S HA 0.697 5.167 4.470 0.000 0.000 0.275 84 S C -1.019 173.730 174.600 0.248 0.000 1.281 84 S CA -0.304 58.038 58.200 0.237 0.000 1.050 84 S CB 0.228 63.485 63.200 0.094 0.000 0.937 84 S HN 0.620 nan 8.310 nan 0.000 0.492 85 Y N 4.597 125.098 120.300 0.335 0.000 2.326 85 Y HA 0.470 5.020 4.550 0.000 0.000 0.331 85 Y C 0.489 176.643 175.900 0.423 0.000 0.962 85 Y CA -0.803 57.537 58.100 0.400 0.000 1.167 85 Y CB 1.278 39.937 38.460 0.332 0.000 1.148 85 Y HN 0.614 nan 8.280 nan 0.000 0.463 86 R N 1.606 122.364 120.500 0.430 0.000 2.750 86 R HA 0.988 5.328 4.340 0.000 0.000 0.281 86 R C -1.486 174.858 176.300 0.074 0.000 0.972 86 R CA -1.296 54.972 56.100 0.280 0.000 0.912 86 R CB 2.113 32.503 30.300 0.151 0.000 1.187 86 R HN 0.600 nan 8.270 nan 0.000 0.464 87 A N 2.245 124.955 122.820 -0.184 0.000 2.291 87 A HA 0.262 4.582 4.320 0.000 0.000 0.311 87 A C -0.741 176.637 177.584 -0.344 0.000 1.224 87 A CA -0.717 50.943 52.037 -0.629 0.000 0.821 87 A CB 1.385 19.598 19.000 -1.312 0.000 1.172 87 A HN 0.769 nan 8.150 nan 0.000 0.494 88 Q N 2.680 122.317 119.800 -0.271 0.000 2.322 88 Q HA 0.405 4.745 4.340 0.000 0.000 0.256 88 Q C -0.898 175.008 176.000 -0.156 0.000 0.960 88 Q CA -0.511 55.206 55.803 -0.143 0.000 0.934 88 Q CB 0.585 29.293 28.738 -0.050 0.000 1.200 88 Q HN 0.628 nan 8.270 nan 0.000 0.435 89 I N 3.579 124.072 120.570 -0.130 0.000 2.268 89 I HA 0.064 4.234 4.170 0.000 0.000 0.290 89 I C 0.238 176.288 176.117 -0.112 0.000 1.125 89 I CA 0.088 61.313 61.300 -0.124 0.000 1.236 89 I CB 0.224 38.162 38.000 -0.105 0.000 1.469 89 I HN 0.490 nan 8.210 nan 0.000 0.512 90 S N 4.592 120.215 115.700 -0.128 0.000 3.530 90 S HA 0.113 4.583 4.470 0.000 0.000 0.279 90 S C 0.678 175.091 174.600 -0.311 0.000 1.280 90 S CA -0.103 58.003 58.200 -0.158 0.000 0.946 90 S CB -0.242 62.932 63.200 -0.044 0.000 1.501 90 S HN 0.727 nan 8.310 nan 0.000 0.498 91 T N 1.949 116.381 114.554 -0.204 0.000 2.771 91 T HA 0.233 4.583 4.350 0.000 0.000 0.290 91 T C 1.398 175.980 174.700 -0.196 0.000 1.005 91 T CA -0.362 61.618 62.100 -0.200 0.000 0.944 91 T CB 0.587 69.385 68.868 -0.116 0.000 1.147 91 T HN 0.607 nan 8.240 nan 0.000 0.534 92 K N -0.584 119.727 120.400 -0.147 0.000 2.288 92 K HA -0.045 4.275 4.320 0.000 0.000 0.201 92 K C 1.614 178.175 176.600 -0.066 0.000 1.048 92 K CA 1.665 57.887 56.287 -0.108 0.000 0.956 92 K CB -0.238 32.217 32.500 -0.076 0.000 0.746 92 K HN 0.775 nan 8.250 nan 0.000 0.461 93 T N -3.396 111.123 114.554 -0.059 0.000 2.955 93 T HA 0.123 4.473 4.350 0.000 0.000 0.251 93 T C 0.839 175.519 174.700 -0.034 0.000 1.002 93 T CA 0.092 62.170 62.100 -0.037 0.000 0.970 93 T CB 0.315 69.166 68.868 -0.029 0.000 1.091 93 T HN 0.171 nan 8.240 nan 0.000 0.495 94 S N 0.283 115.956 115.700 -0.046 0.000 2.843 94 S HA 0.811 5.281 4.470 0.000 0.000 0.301 94 S C -1.539 173.032 174.600 -0.048 0.000 1.206 94 S CA -0.593 57.584 58.200 -0.037 0.000 0.875 94 S CB 1.323 64.504 63.200 -0.031 0.000 1.248 94 S HN 0.961 nan 8.310 nan 0.000 0.555 95 A N 0.687 123.484 122.820 -0.038 0.000 2.876 95 A HA 0.675 4.995 4.320 0.000 0.000 0.309 95 A C -0.713 176.845 177.584 -0.043 0.000 1.168 95 A CA -0.584 51.428 52.037 -0.040 0.000 0.762 95 A CB 0.209 19.199 19.000 -0.015 0.000 1.262 95 A HN 0.611 nan 8.150 nan 0.000 0.435 96 K N 1.306 121.672 120.400 -0.056 0.000 2.447 96 K HA 0.288 4.608 4.320 0.000 0.000 0.281 96 K C -0.550 176.009 176.600 -0.067 0.000 1.031 96 K CA 0.395 56.648 56.287 -0.056 0.000 1.019 96 K CB 0.294 32.758 32.500 -0.060 0.000 0.918 96 K HN 0.653 nan 8.250 nan 0.000 0.476 97 L N 4.103 125.293 121.223 -0.054 0.000 2.301 97 L HA 0.263 4.603 4.340 0.000 0.000 0.278 97 L C -0.807 176.035 176.870 -0.047 0.000 1.022 97 L CA -0.314 54.496 54.840 -0.051 0.000 0.854 97 L CB 1.264 43.306 42.059 -0.028 0.000 1.226 97 L HN 0.629 nan 8.230 nan 0.000 0.429 98 S N 3.297 118.963 115.700 -0.055 0.000 2.420 98 S HA 0.529 5.000 4.470 0.000 0.000 0.313 98 S C -0.273 174.375 174.600 0.081 0.000 1.079 98 S CA -0.480 57.705 58.200 -0.024 0.000 1.104 98 S CB 0.915 64.105 63.200 -0.018 0.000 0.969 98 S HN 0.636 nan 8.310 nan 0.000 0.471 99 S N 3.797 119.505 115.700 0.013 0.000 2.638 99 S HA 0.767 5.237 4.470 0.000 0.000 0.298 99 S C -1.495 173.115 174.600 0.018 0.000 1.111 99 S CA -0.538 57.737 58.200 0.126 0.000 1.027 99 S CB 0.725 63.964 63.200 0.063 0.000 1.064 99 S HN 0.745 nan 8.310 nan 0.000 0.525 100 Y N -0.281 120.127 120.300 0.180 0.000 2.544 100 Y HA 0.459 5.009 4.550 0.001 0.000 0.342 100 Y C -0.085 175.936 175.900 0.202 0.000 1.062 100 Y CA -0.809 57.398 58.100 0.180 0.000 1.023 100 Y CB 2.015 40.604 38.460 0.216 0.000 1.308 100 Y HN 0.509 nan 8.280 nan 0.000 0.457 101 T N 3.780 118.505 114.554 0.285 0.000 2.786 101 T HA 0.485 4.835 4.350 0.000 0.000 0.283 101 T C -1.357 173.469 174.700 0.210 0.000 0.992 101 T CA -0.456 61.786 62.100 0.238 0.000 0.954 101 T CB 0.853 69.807 68.868 0.143 0.000 0.934 101 T HN 0.365 nan 8.240 nan 0.000 0.440 102 L N 4.603 125.966 121.223 0.233 0.000 2.287 102 L HA 0.547 4.888 4.340 0.000 0.000 0.287 102 L C -0.170 176.771 176.870 0.119 0.000 1.022 102 L CA -0.282 54.633 54.840 0.127 0.000 0.814 102 L CB 0.563 42.642 42.059 0.034 0.000 1.217 102 L HN 0.502 nan 8.230 nan 0.000 0.420 103 R N 5.500 126.041 120.500 0.069 0.000 2.604 103 R HA 0.647 4.988 4.340 0.000 0.000 0.287 103 R C -1.144 175.172 176.300 0.027 0.000 0.970 103 R CA -0.844 55.290 56.100 0.056 0.000 0.946 103 R CB 2.019 32.345 30.300 0.044 0.000 1.127 103 R HN 0.568 nan 8.270 nan 0.000 0.473 104 I N 3.850 124.435 120.570 0.026 0.000 2.447 104 I HA 0.281 4.451 4.170 0.000 0.000 0.287 104 I C -1.143 174.976 176.117 0.004 0.000 1.023 104 I CA -0.785 60.518 61.300 0.005 0.000 1.083 104 I CB 1.542 39.543 38.000 0.002 0.000 1.245 104 I HN 0.248 nan 8.210 nan 0.000 0.434 105 L N 6.266 127.485 121.223 -0.007 0.000 2.333 105 L HA 0.624 4.964 4.340 0.000 0.000 0.269 105 L C -0.109 176.752 176.870 -0.016 0.000 1.010 105 L CA -0.721 54.114 54.840 -0.008 0.000 0.818 105 L CB 1.165 43.218 42.059 -0.012 0.000 1.306 105 L HN 0.439 nan 8.230 nan 0.000 0.430 106 R N 0.189 120.681 120.500 -0.015 0.000 2.459 106 R HA 0.452 4.792 4.340 0.000 0.000 0.281 106 R C -0.535 175.750 176.300 -0.024 0.000 1.050 106 R CA -0.930 55.160 56.100 -0.018 0.000 1.055 106 R CB 0.441 30.734 30.300 -0.013 0.000 1.045 106 R HN 0.455 nan 8.270 nan 0.000 0.495 107 Q N 1.724 121.509 119.800 -0.026 0.000 2.286 107 Q HA 0.034 4.375 4.340 0.000 0.000 0.290 107 Q C -0.576 175.407 176.000 -0.029 0.000 1.049 107 Q CA 0.273 56.059 55.803 -0.029 0.000 0.923 107 Q CB 0.535 29.257 28.738 -0.026 0.000 1.183 107 Q HN 0.438 nan 8.270 nan 0.000 0.383 108 L N 4.721 125.921 121.223 -0.038 0.000 2.456 108 L HA 0.195 4.535 4.340 0.000 0.000 0.272 108 L C 0.258 177.113 176.870 -0.026 0.000 1.189 108 L CA 0.064 54.880 54.840 -0.040 0.000 0.846 108 L CB 0.212 42.231 42.059 -0.066 0.000 1.111 108 L HN 0.587 nan 8.230 nan 0.000 0.475 109 R N 2.138 122.629 120.500 -0.015 0.000 2.750 109 R HA 0.311 4.651 4.340 0.000 0.000 0.281 109 R C -0.552 175.750 176.300 0.004 0.000 0.972 109 R CA -1.231 54.867 56.100 -0.005 0.000 0.912 109 R CB 1.051 31.350 30.300 -0.003 0.000 1.187 109 R HN 0.683 nan 8.270 nan 0.000 0.464 110 N N 0.765 119.473 118.700 0.013 0.000 2.586 110 N HA -0.230 4.510 4.740 0.000 0.000 0.282 110 N C -0.381 175.137 175.510 0.015 0.000 1.171 110 N CA 0.192 53.255 53.050 0.020 0.000 0.733 110 N CB -0.862 37.633 38.487 0.013 0.000 0.910 110 N HN 0.587 nan 8.380 nan 0.000 0.548 111 I N 0.834 121.421 120.570 0.028 0.000 2.496 111 I HA 0.054 4.224 4.170 0.000 0.000 0.285 111 I C 0.152 176.206 176.117 -0.104 0.000 1.080 111 I CA 0.185 61.489 61.300 0.006 0.000 1.404 111 I CB 0.528 38.555 38.000 0.045 0.000 1.403 111 I HN 0.349 nan 8.210 nan 0.000 0.539 112 Q N 5.264 124.935 119.800 -0.215 0.000 2.394 112 Q HA 0.585 4.926 4.340 0.000 0.000 0.273 112 Q C -1.466 174.213 176.000 -0.535 0.000 1.089 112 Q CA -0.798 54.739 55.803 -0.443 0.000 0.812 112 Q CB 3.055 31.657 28.738 -0.227 0.000 1.353 112 Q HN 0.474 nan 8.270 nan 0.000 0.438 113 V N 1.266 120.699 119.914 -0.802 0.000 2.448 113 V HA 0.504 4.625 4.120 0.000 0.000 0.295 113 V C -0.335 175.624 176.094 -0.226 0.000 1.025 113 V CA -0.609 61.474 62.300 -0.361 0.000 0.859 113 V CB 1.743 33.453 31.823 -0.188 0.000 0.988 113 V HN 0.847 nan 8.190 nan 0.000 0.431 114 T N 3.719 118.177 114.554 -0.161 0.000 2.771 114 T HA 0.346 4.696 4.350 0.000 0.000 0.281 114 T C -0.146 174.344 174.700 -0.350 0.000 0.982 114 T CA -0.539 61.416 62.100 -0.241 0.000 0.978 114 T CB 0.538 69.251 68.868 -0.257 0.000 0.930 114 T HN 0.751 nan 8.240 nan 0.000 0.447 115 N N 2.700 121.206 118.700 -0.325 0.000 2.518 115 N HA 0.068 4.809 4.740 0.000 0.000 0.266 115 N C 0.201 175.377 175.510 -0.557 0.000 1.196 115 N CA -0.454 52.410 53.050 -0.309 0.000 0.947 115 N CB 0.347 38.725 38.487 -0.180 0.000 1.098 115 N HN 0.667 nan 8.380 nan 0.000 0.450 116 H N 0.793 119.763 119.070 -0.167 0.000 2.649 116 H HA 0.207 4.763 4.556 0.000 0.000 0.258 116 H C -0.300 174.985 175.328 -0.072 0.000 1.165 116 H CA -0.242 55.706 56.048 -0.166 0.000 1.006 116 H CB 0.503 30.052 29.762 -0.356 0.000 1.743 116 H HN 0.320 nan 8.280 nan 0.000 0.609 117 S N 0.594 116.297 115.700 0.005 0.000 2.693 117 S HA 0.257 4.727 4.470 0.000 0.000 0.276 117 S C 0.583 175.175 174.600 -0.013 0.000 1.192 117 S CA -0.698 57.507 58.200 0.009 0.000 0.994 117 S CB 2.038 65.226 63.200 -0.020 0.000 1.012 117 S HN 0.295 nan 8.310 nan 0.000 0.550 118 Q N 0.389 120.188 119.800 -0.002 0.000 2.354 118 Q HA 0.360 4.700 4.340 0.000 0.000 0.244 118 Q C -0.824 175.144 176.000 -0.053 0.000 0.969 118 Q CA -0.100 55.697 55.803 -0.009 0.000 0.885 118 Q CB 0.445 29.196 28.738 0.021 0.000 1.241 118 Q HN 0.454 nan 8.270 nan 0.000 0.461 119 L N 1.664 122.831 121.223 -0.094 0.000 2.343 119 L HA 0.300 4.640 4.340 0.000 0.000 0.275 119 L C -0.551 176.249 176.870 -0.116 0.000 1.056 119 L CA -0.505 54.170 54.840 -0.275 0.000 0.804 119 L CB 0.424 42.212 42.059 -0.452 0.000 1.203 119 L HN 0.655 nan 8.230 nan 0.000 0.440 120 F N 0.535 120.507 119.950 0.036 0.000 2.985 120 F HA -0.217 4.310 4.527 0.000 0.000 0.303 120 F C 0.520 176.349 175.800 0.048 0.000 0.976 120 F CA 0.138 58.163 58.000 0.042 0.000 1.013 120 F CB -2.076 36.943 39.000 0.032 0.000 1.060 120 F HN 0.566 nan 8.300 nan 0.000 0.780 121 Q N 0.548 120.462 119.800 0.190 0.000 2.327 121 Q HA 0.357 4.698 4.340 0.000 0.000 0.254 121 Q C 0.660 176.749 176.000 0.148 0.000 0.952 121 Q CA -0.125 55.764 55.803 0.145 0.000 0.884 121 Q CB 0.995 29.803 28.738 0.116 0.000 1.224 121 Q HN 0.673 nan 8.270 nan 0.000 0.422 122 N N 1.402 120.167 118.700 0.109 0.000 2.485 122 N HA 0.583 5.324 4.740 0.000 0.000 0.280 122 N C -0.039 175.509 175.510 0.063 0.000 1.205 122 N CA -0.680 52.420 53.050 0.084 0.000 0.959 122 N CB 1.006 39.529 38.487 0.060 0.000 1.206 122 N HN 0.578 nan 8.380 nan 0.000 0.545 123 M N -1.894 117.729 119.600 0.039 0.000 7.319 123 M HA -0.305 4.176 4.480 0.000 0.000 0.213 123 M C 0.193 176.500 176.300 0.012 0.000 0.480 123 M CA 1.718 57.024 55.300 0.011 0.000 1.311 123 M CB -1.841 30.764 32.600 0.008 0.000 0.421 123 M HN 0.753 nan 8.290 nan 0.000 0.606 124 T N 2.376 116.934 114.554 0.005 0.000 2.751 124 T HA 0.334 4.685 4.350 0.000 0.000 0.290 124 T C -0.332 174.405 174.700 0.061 0.000 0.919 124 T CA -0.195 61.913 62.100 0.012 0.000 1.136 124 T CB -0.115 68.751 68.868 -0.002 0.000 0.875 124 T HN 0.518 nan 8.240 nan 0.000 0.532 125 c N 7.215 125.888 118.600 0.121 0.000 2.388 125 c HA 0.630 5.201 4.570 0.000 0.000 0.362 125 c C 0.008 174.183 174.090 0.141 0.000 1.266 125 c CA -0.674 55.751 56.329 0.161 0.000 2.028 125 c CB -0.481 42.192 42.510 0.272 0.000 2.440 125 c HN 0.914 nan 8.230 nan 0.000 0.547 126 E N 6.272 126.521 120.200 0.082 0.000 2.224 126 E HA 0.621 4.971 4.350 0.000 0.000 0.265 126 E C -1.463 175.142 176.600 0.008 0.000 0.878 126 E CA -0.644 55.778 56.400 0.037 0.000 0.759 126 E CB 1.340 31.049 29.700 0.015 0.000 1.164 126 E HN 0.695 nan 8.360 nan 0.000 0.414 127 L N 2.079 123.278 121.223 -0.040 0.000 2.330 127 L HA 0.535 4.875 4.340 0.000 0.000 0.271 127 L C -0.329 176.506 176.870 -0.058 0.000 1.013 127 L CA -0.947 53.851 54.840 -0.070 0.000 0.816 127 L CB 1.937 43.895 42.059 -0.168 0.000 1.287 127 L HN 0.644 nan 8.230 nan 0.000 0.435 128 H N 3.085 122.068 119.070 -0.145 0.000 3.018 128 H HA 0.575 5.131 4.556 0.000 0.000 0.334 128 H C -1.684 173.582 175.328 -0.105 0.000 0.983 128 H CA -0.677 55.289 56.048 -0.136 0.000 1.363 128 H CB 1.316 31.046 29.762 -0.053 0.000 1.668 128 H HN 0.409 nan 8.280 nan 0.000 0.513 129 L N 4.242 125.444 121.223 -0.036 0.000 2.354 129 L HA 0.505 4.845 4.340 0.000 0.000 0.269 129 L C -0.465 176.414 176.870 0.015 0.000 1.005 129 L CA -0.859 53.911 54.840 -0.117 0.000 0.819 129 L CB 2.357 44.220 42.059 -0.326 0.000 1.311 129 L HN 0.603 nan 8.230 nan 0.000 0.423 130 T N 0.227 114.840 114.554 0.097 0.000 2.848 130 T HA 0.319 4.669 4.350 0.000 0.000 0.285 130 T C -0.875 173.914 174.700 0.149 0.000 0.995 130 T CA -0.372 61.811 62.100 0.138 0.000 0.970 130 T CB 1.931 70.835 68.868 0.061 0.000 0.976 130 T HN 0.583 nan 8.240 nan 0.000 0.441 131 c N 3.576 122.254 118.600 0.130 0.000 2.376 131 c HA 0.905 5.475 4.570 0.000 0.000 0.335 131 c C -0.034 173.942 174.090 -0.191 0.000 1.229 131 c CA -0.104 56.224 56.329 -0.002 0.000 1.867 131 c CB -0.145 42.360 42.510 -0.009 0.000 2.319 131 c HN 1.081 nan 8.230 nan 0.000 0.515 132 S N 3.333 119.029 115.700 -0.008 0.000 2.596 132 S HA 0.791 5.261 4.470 0.000 0.000 0.270 132 S C -0.786 173.924 174.600 0.183 0.000 1.155 132 S CA -0.520 57.729 58.200 0.083 0.000 0.827 132 S CB 0.904 64.093 63.200 -0.019 0.000 1.130 132 S HN 1.585 nan 8.310 nan 0.000 0.467 133 V N -1.261 118.782 119.914 0.216 0.000 3.158 133 V HA 0.762 4.882 4.120 0.000 0.000 0.315 133 V C 0.827 176.958 176.094 0.063 0.000 1.148 133 V CA -0.682 61.678 62.300 0.100 0.000 1.042 133 V CB 1.529 33.388 31.823 0.059 0.000 1.101 133 V HN 0.923 nan 8.190 nan 0.000 0.448 134 E N 0.756 120.975 120.200 0.030 0.000 2.086 134 E HA -0.010 4.341 4.350 0.000 0.000 0.190 134 E C 1.414 178.027 176.600 0.022 0.000 0.975 134 E CA 1.759 58.171 56.400 0.020 0.000 0.813 134 E CB -0.301 29.405 29.700 0.010 0.000 0.768 134 E HN 0.955 nan 8.360 nan 0.000 0.457 135 D N 0.921 121.332 120.400 0.019 0.000 2.133 135 D HA -0.202 4.439 4.640 0.000 0.000 0.192 135 D C 0.963 177.281 176.300 0.029 0.000 1.001 135 D CA 1.840 55.849 54.000 0.016 0.000 0.844 135 D CB -0.406 40.397 40.800 0.006 0.000 0.944 135 D HN 0.266 nan 8.370 nan 0.000 0.447 136 A N 0.061 122.912 122.820 0.051 0.000 2.872 136 A HA -0.238 4.082 4.320 0.000 0.000 0.273 136 A C 0.390 178.011 177.584 0.063 0.000 1.442 136 A CA 0.998 53.077 52.037 0.071 0.000 0.801 136 A CB -2.031 16.999 19.000 0.049 0.000 1.031 136 A HN 0.417 nan 8.150 nan 0.000 0.582 137 D N -0.776 119.655 120.400 0.051 0.000 2.354 137 D HA 0.253 4.893 4.640 0.000 0.000 0.247 137 D C 0.498 176.830 176.300 0.053 0.000 1.138 137 D CA -0.192 53.832 54.000 0.040 0.000 0.958 137 D CB 0.593 41.406 40.800 0.021 0.000 1.144 137 D HN 0.209 nan 8.370 nan 0.000 0.458 138 D N 0.135 120.561 120.400 0.043 0.000 2.349 138 D HA -0.088 4.552 4.640 0.000 0.000 0.224 138 D C 1.137 177.461 176.300 0.040 0.000 1.029 138 D CA 0.278 54.308 54.000 0.049 0.000 0.879 138 D CB 0.082 40.905 40.800 0.039 0.000 0.906 138 D HN 0.448 nan 8.370 nan 0.000 0.528 139 N N -0.055 118.659 118.700 0.023 0.000 2.280 139 N HA -0.061 4.679 4.740 0.000 0.000 0.192 139 N C 0.519 176.017 175.510 -0.020 0.000 1.109 139 N CA -0.147 52.906 53.050 0.005 0.000 0.855 139 N CB 0.001 38.488 38.487 -0.001 0.000 0.974 139 N HN -0.052 nan 8.380 nan 0.000 0.482 140 V N 1.370 121.269 119.914 -0.026 0.000 2.732 140 V HA 0.532 4.653 4.120 0.000 0.000 0.297 140 V C -0.237 175.781 176.094 -0.127 0.000 1.060 140 V CA -0.374 61.849 62.300 -0.128 0.000 1.038 140 V CB 1.177 32.895 31.823 -0.175 0.000 1.003 140 V HN 0.535 nan 8.190 nan 0.000 0.481 141 S N 6.107 121.646 115.700 -0.267 0.000 2.571 141 S HA 0.731 5.201 4.470 0.000 0.000 0.284 141 S C -1.173 173.255 174.600 -0.287 0.000 1.128 141 S CA -0.650 57.472 58.200 -0.130 0.000 0.970 141 S CB 1.351 64.532 63.200 -0.033 0.000 1.039 141 S HN 0.495 nan 8.310 nan 0.000 0.485 142 F N 1.977 121.916 119.950 -0.017 0.000 2.458 142 F HA 0.767 5.295 4.527 0.000 0.000 0.330 142 F C 0.709 176.493 175.800 -0.027 0.000 1.082 142 F CA -0.712 57.256 58.000 -0.054 0.000 0.995 142 F CB 1.950 40.923 39.000 -0.046 0.000 1.170 142 F HN 0.852 nan 8.300 nan 0.000 0.478 143 R N 0.946 121.495 120.500 0.082 0.000 2.584 143 R HA 0.528 4.869 4.340 0.000 0.000 0.276 143 R C -2.314 174.005 176.300 0.032 0.000 1.046 143 R CA -0.862 55.301 56.100 0.105 0.000 0.906 143 R CB 1.086 31.437 30.300 0.084 0.000 1.215 143 R HN 0.633 nan 8.270 nan 0.000 0.449 144 W N 1.763 123.137 121.300 0.123 0.000 2.438 144 W HA 0.431 5.091 4.660 0.001 0.000 0.324 144 W C -0.117 176.475 176.519 0.121 0.000 1.119 144 W CA -0.178 57.244 57.345 0.129 0.000 1.221 144 W CB 1.723 31.253 29.460 0.117 0.000 1.253 144 W HN 0.493 nan 8.180 nan 0.000 0.555 145 E N 1.598 122.031 120.200 0.389 0.000 2.314 145 E HA 0.744 5.094 4.350 0.000 0.000 0.272 145 E C -1.190 175.573 176.600 0.272 0.000 0.884 145 E CA -1.070 55.486 56.400 0.260 0.000 0.753 145 E CB 2.196 31.983 29.700 0.146 0.000 1.213 145 E HN 0.395 nan 8.360 nan 0.000 0.432 146 A N 2.203 125.149 122.820 0.210 0.000 2.520 146 A HA 0.521 4.842 4.320 0.000 0.000 0.298 146 A C -0.264 177.372 177.584 0.085 0.000 1.051 146 A CA -0.734 51.381 52.037 0.130 0.000 0.690 146 A CB 0.550 19.652 19.000 0.171 0.000 1.281 146 A HN 0.733 nan 8.150 nan 0.000 0.402 147 L N 0.956 122.202 121.223 0.037 0.000 3.829 147 L HA -0.325 4.015 4.340 0.000 0.000 0.440 147 L C 1.448 178.347 176.870 0.048 0.000 1.192 147 L CA 1.022 55.884 54.840 0.037 0.000 0.848 147 L CB -1.690 40.397 42.059 0.046 0.000 1.744 147 L HN 2.259 nan 8.230 nan 0.000 0.920 148 G N -1.229 107.600 108.800 0.049 0.000 2.184 148 G HA2 -0.312 3.649 3.960 0.000 0.000 0.264 148 G HA3 -0.312 3.649 3.960 0.000 0.000 0.264 148 G C 0.135 175.070 174.900 0.059 0.000 0.975 148 G CA 0.566 45.694 45.100 0.047 0.000 0.642 148 G HN 0.652 nan 8.290 nan 0.000 0.536 149 N N 0.122 118.870 118.700 0.079 0.000 2.399 149 N HA 0.503 5.243 4.740 0.000 0.000 0.295 149 N C -0.631 174.947 175.510 0.114 0.000 1.048 149 N CA -0.447 52.656 53.050 0.088 0.000 0.886 149 N CB 1.192 39.734 38.487 0.090 0.000 1.185 149 N HN 0.013 nan 8.380 nan 0.000 0.487 150 T N 2.465 117.081 114.554 0.104 0.000 2.776 150 T HA 0.142 4.492 4.350 0.000 0.000 0.292 150 T C 1.513 176.294 174.700 0.136 0.000 0.921 150 T CA -0.141 62.034 62.100 0.126 0.000 1.038 150 T CB 0.068 68.996 68.868 0.099 0.000 0.910 150 T HN 0.339 nan 8.240 nan 0.000 0.536 151 L N 2.157 123.488 121.223 0.180 0.000 2.270 151 L HA 0.184 4.524 4.340 0.000 0.000 0.210 151 L C 1.346 178.294 176.870 0.130 0.000 1.104 151 L CA 0.330 55.259 54.840 0.147 0.000 0.804 151 L CB 0.060 42.213 42.059 0.158 0.000 0.937 151 L HN 0.552 nan 8.230 nan 0.000 0.450 152 S N -1.933 113.887 115.700 0.200 0.000 2.543 152 S HA 0.308 4.779 4.470 0.000 0.000 0.274 152 S C -0.420 174.320 174.600 0.234 0.000 1.149 152 S CA -0.539 57.778 58.200 0.195 0.000 0.866 152 S CB 1.925 65.245 63.200 0.200 0.000 1.111 152 S HN -0.105 nan 8.310 nan 0.000 0.457 153 S N 2.284 118.091 115.700 0.177 0.000 2.484 153 S HA 0.380 4.850 4.470 0.000 0.000 0.242 153 S C -0.375 174.337 174.600 0.186 0.000 1.158 153 S CA -0.454 57.844 58.200 0.164 0.000 1.162 153 S CB -0.290 62.977 63.200 0.111 0.000 0.850 153 S HN 0.721 nan 8.310 nan 0.000 0.477 154 Q N -1.369 118.578 119.800 0.244 0.000 2.737 154 Q HA 0.491 4.832 4.340 0.000 0.000 0.307 154 Q C -2.898 173.232 176.000 0.218 0.000 0.905 154 Q CA -1.530 54.399 55.803 0.211 0.000 0.753 154 Q CB 0.455 29.266 28.738 0.123 0.000 1.463 154 Q HN -0.200 nan 8.270 nan 0.000 0.455 155 P HA -0.090 nan 4.420 nan 0.000 0.216 155 P C -0.705 176.729 177.300 0.223 0.000 1.150 155 P CA 1.340 64.312 63.100 -0.214 0.000 0.837 155 P CB -0.010 31.430 31.700 -0.435 0.000 0.786 156 N N -0.308 118.489 118.700 0.162 0.000 2.479 156 N HA 0.332 5.072 4.740 0.000 0.000 0.285 156 N C -0.686 174.803 175.510 -0.035 0.000 1.075 156 N CA -0.281 52.849 53.050 0.132 0.000 0.967 156 N CB 0.653 39.218 38.487 0.130 0.000 1.137 156 N HN -0.053 nan 8.380 nan 0.000 0.472 157 L N 1.935 122.955 121.223 -0.338 0.000 2.333 157 L HA 0.547 4.887 4.340 0.000 0.000 0.280 157 L C -0.581 176.054 176.870 -0.391 0.000 1.004 157 L CA -0.586 53.880 54.840 -0.623 0.000 0.820 157 L CB 1.275 42.456 42.059 -1.464 0.000 1.247 157 L HN 0.691 nan 8.230 nan 0.000 0.416 158 T N 2.183 116.534 114.554 -0.337 0.000 2.809 158 T HA 0.685 5.035 4.350 0.000 0.000 0.284 158 T C -0.542 174.007 174.700 -0.252 0.000 0.992 158 T CA -0.636 61.279 62.100 -0.308 0.000 0.957 158 T CB 1.439 70.112 68.868 -0.325 0.000 0.942 158 T HN 0.424 nan 8.240 nan 0.000 0.439 159 V N -0.172 119.589 119.914 -0.256 0.000 3.147 159 V HA 0.904 5.025 4.120 0.000 0.000 0.306 159 V C -0.522 175.526 176.094 -0.077 0.000 1.209 159 V CA -0.981 61.214 62.300 -0.175 0.000 1.023 159 V CB 1.766 33.429 31.823 -0.268 0.000 1.059 159 V HN 0.941 nan 8.190 nan 0.000 0.435 160 S N 1.313 117.027 115.700 0.022 0.000 2.593 160 S HA 0.842 5.313 4.470 0.000 0.000 0.297 160 S C -1.355 173.390 174.600 0.241 0.000 1.112 160 S CA -0.401 57.857 58.200 0.096 0.000 1.043 160 S CB 1.661 64.892 63.200 0.053 0.000 1.054 160 S HN 1.134 nan 8.310 nan 0.000 0.516 161 W N 1.849 123.177 121.300 0.047 0.000 3.256 161 W HA 0.532 5.193 4.660 0.000 0.000 0.324 161 W C -2.218 174.333 176.519 0.053 0.000 1.196 161 W CA -0.320 57.073 57.345 0.081 0.000 1.206 161 W CB 1.304 30.848 29.460 0.141 0.000 1.385 161 W HN 0.556 nan 8.180 nan 0.000 0.522 162 D N 6.584 126.612 120.400 -0.621 0.000 2.863 162 D HA 0.336 4.976 4.640 0.000 0.000 0.245 162 D C -1.641 174.040 176.300 -1.031 0.000 1.211 162 D CA -2.139 51.517 54.000 -0.574 0.000 0.888 162 D CB 3.283 43.913 40.800 -0.282 0.000 1.483 162 D HN 0.169 nan 8.370 nan 0.000 0.533 163 P HA -0.054 nan 4.420 nan 0.000 0.225 163 P C 0.822 177.883 177.300 -0.398 0.000 1.148 163 P CA 0.610 63.229 63.100 -0.802 0.000 0.779 163 P CB 0.546 32.090 31.700 -0.258 0.000 0.780 164 R N -0.203 120.112 120.500 -0.310 0.000 2.246 164 R HA 0.214 4.554 4.340 0.000 0.000 0.199 164 R C 2.077 178.277 176.300 -0.166 0.000 0.984 164 R CA 0.730 56.723 56.100 -0.177 0.000 1.015 164 R CB -0.143 30.085 30.300 -0.121 0.000 0.930 164 R HN 0.332 nan 8.270 nan 0.000 0.475 165 I N -4.969 115.464 120.570 -0.228 0.000 4.620 165 I HA 0.311 4.481 4.170 0.000 0.000 0.347 165 I C -0.446 175.564 176.117 -0.179 0.000 1.302 165 I CA -0.353 60.850 61.300 -0.161 0.000 1.277 165 I CB 1.033 38.963 38.000 -0.118 0.000 1.566 165 I HN -0.239 nan 8.210 nan 0.000 0.547 166 S N 1.392 116.893 115.700 -0.331 0.000 2.565 166 S HA 0.498 4.968 4.470 0.000 0.000 0.290 166 S C 0.242 174.804 174.600 -0.063 0.000 1.150 166 S CA -0.347 57.688 58.200 -0.275 0.000 1.058 166 S CB 1.878 64.679 63.200 -0.666 0.000 1.032 166 S HN 0.280 nan 8.310 nan 0.000 0.510 167 S N 1.690 117.471 115.700 0.134 0.000 2.576 167 S HA 0.116 4.587 4.470 0.000 0.000 0.276 167 S C 0.278 175.133 174.600 0.426 0.000 1.339 167 S CA -0.489 57.831 58.200 0.200 0.000 1.039 167 S CB 0.259 63.535 63.200 0.127 0.000 0.902 167 S HN 0.635 nan 8.310 nan 0.000 0.516 168 E N 1.837 122.224 120.200 0.311 0.000 2.414 168 E HA 0.170 4.520 4.350 0.000 0.000 0.263 168 E C 0.156 176.784 176.600 0.047 0.000 1.000 168 E CA 0.186 56.708 56.400 0.204 0.000 0.914 168 E CB 0.316 30.086 29.700 0.116 0.000 0.948 168 E HN 0.543 nan 8.360 nan 0.000 0.444 169 Q N 1.520 121.246 119.800 -0.124 0.000 2.647 169 Q HA 0.343 4.683 4.340 0.000 0.000 0.283 169 Q C -1.746 174.022 176.000 -0.386 0.000 0.943 169 Q CA -1.026 54.654 55.803 -0.205 0.000 0.813 169 Q CB 1.178 29.807 28.738 -0.182 0.000 1.477 169 Q HN 0.184 nan 8.270 nan 0.000 0.393 170 D N 1.158 121.370 120.400 -0.313 0.000 2.168 170 D HA 0.378 5.018 4.640 0.000 0.000 0.246 170 D C -1.062 175.038 176.300 -0.333 0.000 1.050 170 D CA -0.106 53.728 54.000 -0.277 0.000 0.857 170 D CB 0.772 41.506 40.800 -0.109 0.000 1.169 170 D HN 0.308 nan 8.370 nan 0.000 0.453 171 Y N 0.475 120.838 120.300 0.105 0.000 2.309 171 Y HA 0.366 4.916 4.550 0.000 0.000 0.327 171 Y C 1.001 177.124 175.900 0.372 0.000 1.172 171 Y CA -0.132 58.127 58.100 0.266 0.000 1.280 171 Y CB 1.149 39.746 38.460 0.228 0.000 1.234 171 Y HN 0.027 nan 8.280 nan 0.000 0.512 172 T N 2.378 117.254 114.554 0.537 0.000 2.928 172 T HA 0.299 4.649 4.350 0.000 0.000 0.296 172 T C -1.305 173.372 174.700 -0.039 0.000 1.000 172 T CA -0.633 61.597 62.100 0.216 0.000 0.989 172 T CB 0.861 69.790 68.868 0.103 0.000 1.005 172 T HN 0.811 nan 8.240 nan 0.000 0.442 173 c N 4.955 123.315 118.600 -0.400 0.000 2.329 173 c HA 0.842 5.412 4.570 0.000 0.000 0.329 173 c C -0.738 173.171 174.090 -0.303 0.000 1.275 173 c CA -0.723 55.139 56.329 -0.779 0.000 1.726 173 c CB -1.339 40.396 42.510 -1.292 0.000 2.291 173 c HN 0.818 nan 8.230 nan 0.000 0.514 174 I N 5.635 126.058 120.570 -0.246 0.000 2.418 174 I HA 0.584 4.754 4.170 0.000 0.000 0.287 174 I C 0.486 176.476 176.117 -0.212 0.000 1.008 174 I CA 0.174 61.379 61.300 -0.158 0.000 1.104 174 I CB 1.565 39.502 38.000 -0.104 0.000 1.264 174 I HN 0.844 nan 8.210 nan 0.000 0.438 175 A N 5.964 128.627 122.820 -0.262 0.000 2.325 175 A HA 0.934 5.254 4.320 0.000 0.000 0.333 175 A C -0.531 176.858 177.584 -0.326 0.000 1.155 175 A CA -0.332 51.406 52.037 -0.498 0.000 0.814 175 A CB 0.904 19.513 19.000 -0.653 0.000 1.206 175 A HN 0.779 nan 8.150 nan 0.000 0.482 176 E N 0.895 120.890 120.200 -0.340 0.000 2.380 176 E HA 0.474 4.824 4.350 0.000 0.000 0.281 176 E C -1.488 175.009 176.600 -0.171 0.000 0.999 176 E CA -0.946 55.334 56.400 -0.201 0.000 0.800 176 E CB 1.156 30.773 29.700 -0.139 0.000 1.228 176 E HN 0.655 nan 8.360 nan 0.000 0.436 177 N N 1.029 119.659 118.700 -0.117 0.000 2.890 177 N HA 0.479 5.219 4.740 0.000 0.000 0.317 177 N C 0.797 176.273 175.510 -0.056 0.000 1.355 177 N CA -0.248 52.753 53.050 -0.082 0.000 0.803 177 N CB 0.501 38.946 38.487 -0.070 0.000 1.465 177 N HN 0.535 nan 8.380 nan 0.000 0.591 178 A N -0.671 122.126 122.820 -0.038 0.000 2.009 178 A HA -0.167 4.154 4.320 0.000 0.000 0.222 178 A C 1.632 179.199 177.584 -0.030 0.000 1.175 178 A CA 3.135 55.155 52.037 -0.028 0.000 0.651 178 A CB -1.113 17.877 19.000 -0.017 0.000 0.815 178 A HN 1.119 nan 8.150 nan 0.000 0.459 179 V N -4.064 115.829 119.914 -0.034 0.000 3.502 179 V HA 0.461 4.581 4.120 0.000 0.000 0.288 179 V C 0.286 176.357 176.094 -0.038 0.000 1.461 179 V CA 0.918 63.198 62.300 -0.033 0.000 1.029 179 V CB -0.508 31.297 31.823 -0.030 0.000 0.843 179 V HN 1.053 nan 8.190 nan 0.000 0.438 180 S N 1.072 116.743 115.700 -0.047 0.000 2.611 180 S HA 0.759 5.230 4.470 0.000 0.000 0.268 180 S C -1.437 173.123 174.600 -0.067 0.000 1.156 180 S CA -0.193 57.977 58.200 -0.050 0.000 0.817 180 S CB 2.019 65.192 63.200 -0.046 0.000 1.122 180 S HN 0.963 nan 8.310 nan 0.000 0.466 181 N N -0.230 118.431 118.700 -0.065 0.000 2.591 181 N HA 0.738 5.478 4.740 0.000 0.000 0.263 181 N C -1.709 173.762 175.510 -0.066 0.000 1.308 181 N CA -0.880 52.121 53.050 -0.081 0.000 0.837 181 N CB 0.798 39.238 38.487 -0.078 0.000 1.548 181 N HN 0.737 nan 8.380 nan 0.000 0.493 182 L N -0.302 120.875 121.223 -0.076 0.000 2.376 182 L HA 0.820 5.160 4.340 0.000 0.000 0.258 182 L C -0.689 176.155 176.870 -0.044 0.000 1.013 182 L CA -0.961 53.853 54.840 -0.045 0.000 0.822 182 L CB 2.351 44.394 42.059 -0.026 0.000 1.388 182 L HN 0.906 nan 8.230 nan 0.000 0.413 183 S N 0.434 116.127 115.700 -0.012 0.000 2.571 183 S HA 0.732 5.202 4.470 0.000 0.000 0.284 183 S C -1.213 173.419 174.600 0.054 0.000 1.128 183 S CA -0.610 57.585 58.200 -0.008 0.000 0.970 183 S CB 2.037 65.217 63.200 -0.034 0.000 1.039 183 S HN 0.431 nan 8.310 nan 0.000 0.485 184 F N 1.513 121.405 119.950 -0.097 0.000 2.546 184 F HA 0.781 5.308 4.527 0.000 0.000 0.320 184 F C -0.307 175.475 175.800 -0.030 0.000 1.076 184 F CA -0.185 57.781 58.000 -0.057 0.000 0.928 184 F CB 2.324 41.292 39.000 -0.053 0.000 1.189 184 F HN 0.715 nan 8.300 nan 0.000 0.465 185 S N 3.554 119.005 115.700 -0.415 0.000 2.571 185 S HA 0.809 5.280 4.470 0.000 0.000 0.284 185 S C -1.616 172.912 174.600 -0.120 0.000 1.128 185 S CA -0.557 57.564 58.200 -0.133 0.000 0.970 185 S CB 1.402 64.508 63.200 -0.157 0.000 1.039 185 S HN 0.619 nan 8.310 nan 0.000 0.485 186 V N 1.808 121.794 119.914 0.120 0.000 2.925 186 V HA 0.853 4.973 4.120 0.000 0.000 0.311 186 V C -0.111 176.010 176.094 0.044 0.000 1.104 186 V CA -1.088 61.278 62.300 0.110 0.000 0.954 186 V CB 1.571 33.545 31.823 0.251 0.000 1.022 186 V HN 0.851 nan 8.190 nan 0.000 0.427 187 S N 2.118 117.790 115.700 -0.048 0.000 2.541 187 S HA 0.723 5.193 4.470 0.000 0.000 0.283 187 S C 1.184 175.655 174.600 -0.215 0.000 1.196 187 S CA 0.031 58.131 58.200 -0.166 0.000 1.062 187 S CB 1.683 64.785 63.200 -0.163 0.000 1.009 187 S HN 1.767 nan 8.310 nan 0.000 0.502 188 A N 2.358 124.924 122.820 -0.423 0.000 1.917 188 A HA -0.197 4.123 4.320 0.000 0.000 0.219 188 A C 2.234 179.363 177.584 -0.758 0.000 1.182 188 A CA 2.096 53.756 52.037 -0.629 0.000 0.633 188 A CB -1.328 16.840 19.000 -1.387 0.000 0.819 188 A HN 0.981 nan 8.150 nan 0.000 0.448 189 Q N -0.228 119.124 119.800 -0.747 0.000 2.077 189 Q HA -0.288 4.052 4.340 0.000 0.000 0.206 189 Q C 2.037 177.930 176.000 -0.177 0.000 0.989 189 Q CA 2.509 58.068 55.803 -0.406 0.000 0.853 189 Q CB -0.192 28.442 28.738 -0.174 0.000 0.907 189 Q HN 0.658 nan 8.270 nan 0.000 0.418 190 K N -0.191 120.123 120.400 -0.144 0.000 2.280 190 K HA -0.119 4.202 4.320 0.000 0.000 0.202 190 K C 1.479 178.035 176.600 -0.073 0.000 1.047 190 K CA 1.280 57.523 56.287 -0.073 0.000 0.942 190 K CB -0.055 32.411 32.500 -0.055 0.000 0.739 190 K HN 0.327 nan 8.250 nan 0.000 0.457 191 L N -0.610 120.553 121.223 -0.100 0.000 2.354 191 L HA 0.019 4.359 4.340 0.000 0.000 0.212 191 L C 1.820 178.654 176.870 -0.061 0.000 1.091 191 L CA 0.158 54.952 54.840 -0.078 0.000 0.828 191 L CB 0.087 42.111 42.059 -0.057 0.000 0.973 191 L HN 0.311 nan 8.230 nan 0.000 0.461 192 c N -1.004 117.579 118.600 -0.028 0.000 2.469 192 c HA 0.113 4.683 4.570 0.000 0.000 0.309 192 c C 1.467 175.641 174.090 0.139 0.000 1.385 192 c CA -0.446 55.935 56.329 0.087 0.000 1.890 192 c CB 0.064 42.719 42.510 0.240 0.000 2.245 192 c HN 0.346 nan 8.230 nan 0.000 0.530 193 E N 0.000 120.290 120.200 0.150 0.000 2.725 193 E HA 0.000 4.350 4.350 0.000 0.000 0.291 193 E CA 0.000 56.528 56.400 0.213 0.000 0.976 193 E CB 0.000 29.811 29.700 0.185 0.000 0.812 193 E HN 0.000 nan 8.360 nan 0.000 0.440