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 1g9n_1_C DATA FIRST_RESID 1 DATA SEQUENCE KKVVLGKKGD TVELTcTASQ KKSIQFHWKN SNQIKILGNQ GSFLTKGPSK DATA SEQUENCE LNDRADSRRS LWDQGNFPLI IKNLKIEDSD TYIcEVEDQK EEVQLLVFGL DATA SEQUENCE TANSDTHLLQ GQSLTLTLES PPGSSPSVQc RSPRGKNIQG GKTLSVSQLE DATA SEQUENCE LQDSGTWTcT VLQNQKKVEF KIDIVVLAFQ K 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.632 176.600 0.053 0.000 0.988 1 K CA 0.000 56.311 56.287 0.041 0.000 0.838 1 K CB 0.000 32.522 32.500 0.037 0.000 1.064 2 K N 1.047 121.484 120.400 0.061 0.000 2.455 2 K HA 0.182 4.502 4.320 -0.000 0.000 0.269 2 K C -0.366 176.286 176.600 0.086 0.000 0.972 2 K CA 0.106 56.436 56.287 0.072 0.000 0.938 2 K CB 0.582 33.132 32.500 0.084 0.000 0.931 2 K HN 0.304 nan 8.250 nan 0.000 0.507 3 V N 2.408 122.372 119.914 0.084 0.000 2.777 3 V HA 0.335 4.455 4.120 -0.000 0.000 0.306 3 V C -0.827 175.319 176.094 0.087 0.000 1.112 3 V CA -0.961 61.394 62.300 0.092 0.000 0.917 3 V CB 2.337 34.214 31.823 0.089 0.000 1.018 3 V HN 0.460 nan 8.190 nan 0.000 0.426 4 V N 5.197 125.164 119.914 0.088 0.000 2.735 4 V HA 0.623 4.742 4.120 -0.000 0.000 0.310 4 V C -0.589 175.548 176.094 0.072 0.000 1.061 4 V CA -0.690 61.651 62.300 0.069 0.000 0.913 4 V CB 2.151 34.001 31.823 0.045 0.000 1.005 4 V HN 0.661 nan 8.190 nan 0.000 0.428 5 L N 2.688 123.962 121.223 0.084 0.000 2.342 5 L HA 0.977 5.317 4.340 -0.000 0.000 0.271 5 L C 0.371 177.278 176.870 0.062 0.000 1.008 5 L CA -0.414 54.496 54.840 0.117 0.000 0.818 5 L CB 2.098 44.316 42.059 0.265 0.000 1.296 5 L HN 0.832 nan 8.230 nan 0.000 0.427 6 G N 1.194 110.013 108.800 0.032 0.000 2.660 6 G HA2 0.568 4.528 3.960 -0.000 0.000 0.294 6 G HA3 0.568 4.528 3.960 -0.000 0.000 0.294 6 G C -1.565 173.350 174.900 0.024 0.000 1.369 6 G CA -0.643 44.456 45.100 -0.003 0.000 0.912 6 G HN 0.447 nan 8.290 nan 0.000 0.479 7 K N 0.708 121.088 120.400 -0.034 0.000 2.156 7 K HA 0.295 4.615 4.320 -0.000 0.000 0.271 7 K C 0.165 176.802 176.600 0.062 0.000 0.995 7 K CA -0.685 55.596 56.287 -0.010 0.000 0.890 7 K CB 2.065 34.371 32.500 -0.323 0.000 1.073 7 K HN 0.482 nan 8.250 nan 0.000 0.454 8 K N 1.200 121.700 120.400 0.167 0.000 2.466 8 K HA -0.076 4.243 4.320 -0.000 0.000 0.278 8 K C 0.546 177.192 176.600 0.077 0.000 1.048 8 K CA 1.208 57.562 56.287 0.110 0.000 1.088 8 K CB -0.213 32.370 32.500 0.138 0.000 0.884 8 K HN 0.831 nan 8.250 nan 0.000 0.478 9 G N 2.779 111.602 108.800 0.037 0.000 2.157 9 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.239 9 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.239 9 G C -0.225 174.676 174.900 0.003 0.000 0.982 9 G CA 0.167 45.281 45.100 0.023 0.000 0.650 9 G HN 0.741 nan 8.290 nan 0.000 0.527 10 D N -0.448 119.945 120.400 -0.011 0.000 2.494 10 D HA 0.729 5.369 4.640 -0.000 0.000 0.259 10 D C -0.056 176.220 176.300 -0.040 0.000 1.109 10 D CA -0.022 53.959 54.000 -0.032 0.000 1.040 10 D CB 1.358 42.127 40.800 -0.051 0.000 1.175 10 D HN -0.061 nan 8.370 nan 0.000 0.584 11 T N 0.656 115.180 114.554 -0.049 0.000 2.809 11 T HA 0.415 4.764 4.350 -0.000 0.000 0.296 11 T C -0.708 173.950 174.700 -0.069 0.000 1.015 11 T CA -0.459 61.606 62.100 -0.059 0.000 0.954 11 T CB 0.876 69.712 68.868 -0.053 0.000 0.950 11 T HN 0.203 nan 8.240 nan 0.000 0.450 12 V N 3.215 123.077 119.914 -0.087 0.000 2.834 12 V HA 0.644 4.764 4.120 -0.000 0.000 0.313 12 V C -0.381 175.638 176.094 -0.123 0.000 1.060 12 V CA -0.756 61.488 62.300 -0.094 0.000 0.989 12 V CB 1.773 33.537 31.823 -0.098 0.000 1.041 12 V HN 0.935 nan 8.190 nan 0.000 0.459 13 E N 5.353 125.488 120.200 -0.109 0.000 2.331 13 E HA 0.356 4.706 4.350 -0.000 0.000 0.243 13 E C -1.284 175.243 176.600 -0.121 0.000 0.925 13 E CA -0.588 55.734 56.400 -0.131 0.000 0.760 13 E CB 0.991 30.639 29.700 -0.086 0.000 1.254 13 E HN 0.751 nan 8.360 nan 0.000 0.419 14 L N 4.976 126.072 121.223 -0.213 0.000 2.433 14 L HA 0.169 4.509 4.340 -0.000 0.000 0.284 14 L C 1.169 178.048 176.870 0.015 0.000 1.120 14 L CA -0.388 54.384 54.840 -0.114 0.000 0.879 14 L CB -0.293 41.620 42.059 -0.243 0.000 1.232 14 L HN 0.599 nan 8.230 nan 0.000 0.454 15 T N 0.068 114.696 114.554 0.122 0.000 2.667 15 T HA 0.222 4.572 4.350 -0.000 0.000 0.305 15 T C 0.020 174.940 174.700 0.368 0.000 1.022 15 T CA -0.535 61.668 62.100 0.171 0.000 0.995 15 T CB 1.546 70.465 68.868 0.084 0.000 1.026 15 T HN 0.747 nan 8.240 nan 0.000 0.527 16 c N 2.119 120.862 118.600 0.238 0.000 3.098 16 c HA 0.449 5.019 4.570 -0.000 0.000 0.391 16 c C -0.342 173.743 174.090 -0.008 0.000 1.088 16 c CA -0.413 56.015 56.329 0.164 0.000 1.294 16 c CB -0.403 42.268 42.510 0.270 0.000 1.677 16 c HN 1.146 nan 8.230 nan 0.000 0.510 17 T N 4.329 118.855 114.554 -0.047 0.000 2.929 17 T HA 0.793 5.143 4.350 -0.000 0.000 0.284 17 T C 0.377 175.026 174.700 -0.085 0.000 1.014 17 T CA 0.169 62.191 62.100 -0.131 0.000 1.051 17 T CB 1.698 70.513 68.868 -0.088 0.000 1.028 17 T HN 1.180 nan 8.240 nan 0.000 0.485 18 A N 1.232 123.979 122.820 -0.122 0.000 2.299 18 A HA 0.670 4.990 4.320 -0.000 0.000 0.332 18 A C 1.525 179.100 177.584 -0.014 0.000 1.131 18 A CA -0.235 51.805 52.037 0.006 0.000 0.844 18 A CB 0.589 19.668 19.000 0.131 0.000 1.251 18 A HN 0.897 nan 8.150 nan 0.000 0.486 19 S N 0.707 116.415 115.700 0.014 0.000 2.398 19 S HA -0.211 4.258 4.470 -0.000 0.000 0.220 19 S C 0.959 175.558 174.600 -0.001 0.000 1.038 19 S CA 1.669 59.872 58.200 0.005 0.000 1.080 19 S CB -1.067 62.142 63.200 0.014 0.000 1.039 19 S HN 0.897 nan 8.310 nan 0.000 0.419 20 Q N 0.477 120.285 119.800 0.013 0.000 2.185 20 Q HA 0.580 4.920 4.340 -0.000 0.000 0.225 20 Q C -1.185 174.818 176.000 0.005 0.000 0.983 20 Q CA -1.022 54.787 55.803 0.010 0.000 0.950 20 Q CB 0.334 29.085 28.738 0.022 0.000 1.176 20 Q HN -0.038 nan 8.270 nan 0.000 0.510 21 K N 0.947 121.349 120.400 0.004 0.000 2.180 21 K HA 0.271 4.591 4.320 -0.000 0.000 0.250 21 K C -1.188 175.435 176.600 0.037 0.000 1.135 21 K CA 0.028 56.314 56.287 -0.001 0.000 1.037 21 K CB 0.199 32.695 32.500 -0.008 0.000 1.624 21 K HN 0.432 nan 8.250 nan 0.000 0.382 22 K N 0.502 120.948 120.400 0.077 0.000 2.565 22 K HA 0.220 4.540 4.320 -0.000 0.000 0.251 22 K C -1.004 175.732 176.600 0.228 0.000 0.956 22 K CA -0.331 56.027 56.287 0.119 0.000 0.809 22 K CB 1.582 34.136 32.500 0.091 0.000 1.267 22 K HN 0.197 nan 8.250 nan 0.000 0.438 23 S N 6.157 122.006 115.700 0.248 0.000 2.519 23 S HA 0.181 4.650 4.470 -0.000 0.000 0.320 23 S C 0.329 175.041 174.600 0.187 0.000 1.179 23 S CA -0.475 57.944 58.200 0.365 0.000 1.173 23 S CB -0.949 62.458 63.200 0.344 0.000 1.224 23 S HN 0.460 nan 8.310 nan 0.000 0.542 24 I N 1.743 122.381 120.570 0.114 0.000 3.217 24 I HA 0.606 4.776 4.170 -0.000 0.000 0.308 24 I C 0.023 175.963 176.117 -0.294 0.000 1.091 24 I CA -1.602 59.661 61.300 -0.061 0.000 1.013 24 I CB 0.919 38.928 38.000 0.015 0.000 1.250 24 I HN 0.306 nan 8.210 nan 0.000 0.496 25 Q N 1.593 121.266 119.800 -0.212 0.000 2.337 25 Q HA 0.421 4.761 4.340 -0.000 0.000 0.270 25 Q C -1.271 174.556 176.000 -0.289 0.000 1.002 25 Q CA 0.261 55.904 55.803 -0.267 0.000 0.888 25 Q CB 0.586 29.243 28.738 -0.135 0.000 1.222 25 Q HN 0.555 nan 8.270 nan 0.000 0.400 26 F N 0.183 119.751 119.950 -0.636 0.000 2.693 26 F HA 0.632 5.159 4.527 -0.000 0.000 0.309 26 F C -1.752 173.687 175.800 -0.602 0.000 1.129 26 F CA -0.976 56.681 58.000 -0.571 0.000 0.948 26 F CB 1.467 40.003 39.000 -0.773 0.000 1.315 26 F HN 0.524 nan 8.300 nan 0.000 0.447 27 H N 0.611 119.571 119.070 -0.183 0.000 3.026 27 H HA 0.178 4.733 4.556 -0.000 0.000 0.352 27 H C -2.193 173.115 175.328 -0.032 0.000 1.090 27 H CA -0.839 55.108 56.048 -0.168 0.000 1.268 27 H CB 1.769 31.439 29.762 -0.153 0.000 1.816 27 H HN 0.849 nan 8.280 nan 0.000 0.518 28 W N 3.674 125.076 121.300 0.170 0.000 2.335 28 W HA 0.425 5.085 4.660 -0.000 0.000 0.307 28 W C 0.099 176.728 176.519 0.182 0.000 1.117 28 W CA -0.309 57.156 57.345 0.201 0.000 1.228 28 W CB 1.069 30.654 29.460 0.209 0.000 1.240 28 W HN 0.310 nan 8.180 nan 0.000 0.468 29 K N 2.282 122.898 120.400 0.360 0.000 2.433 29 K HA 0.446 4.766 4.320 -0.000 0.000 0.252 29 K C -0.371 176.374 176.600 0.243 0.000 1.015 29 K CA -1.194 55.240 56.287 0.246 0.000 0.860 29 K CB 1.621 34.184 32.500 0.106 0.000 1.359 29 K HN 0.430 nan 8.250 nan 0.000 0.452 30 N N -1.498 117.250 118.700 0.080 0.000 2.563 30 N HA 0.103 4.843 4.740 -0.000 0.000 0.288 30 N C 0.660 176.099 175.510 -0.118 0.000 1.246 30 N CA -0.490 52.461 53.050 -0.165 0.000 0.946 30 N CB 0.587 38.883 38.487 -0.319 0.000 1.213 30 N HN 0.505 nan 8.380 nan 0.000 0.578 31 S N -0.346 115.250 115.700 -0.174 0.000 2.380 31 S HA -0.270 4.200 4.470 -0.000 0.000 0.229 31 S C 0.945 175.508 174.600 -0.061 0.000 1.043 31 S CA 1.527 59.669 58.200 -0.096 0.000 1.038 31 S CB -0.898 62.242 63.200 -0.099 0.000 0.872 31 S HN 0.654 nan 8.310 nan 0.000 0.456 32 N N 1.763 120.425 118.700 -0.063 0.000 2.485 32 N HA 0.166 4.906 4.740 -0.000 0.000 0.199 32 N C 0.041 175.537 175.510 -0.023 0.000 1.236 32 N CA 0.331 53.358 53.050 -0.037 0.000 0.852 32 N CB -0.422 38.046 38.487 -0.032 0.000 1.018 32 N HN 0.573 nan 8.380 nan 0.000 0.457 33 Q N -1.306 118.482 119.800 -0.021 0.000 2.452 33 Q HA -0.220 4.120 4.340 -0.000 0.000 0.248 33 Q C -0.547 175.454 176.000 0.002 0.000 0.874 33 Q CA 0.606 56.403 55.803 -0.010 0.000 1.208 33 Q CB -1.756 26.971 28.738 -0.018 0.000 1.569 33 Q HN 0.496 nan 8.270 nan 0.000 0.579 34 I N 1.551 122.129 120.570 0.013 0.000 2.471 34 I HA 0.057 4.227 4.170 -0.000 0.000 0.286 34 I C 0.656 176.814 176.117 0.069 0.000 1.079 34 I CA -0.066 61.252 61.300 0.030 0.000 1.398 34 I CB 0.703 38.723 38.000 0.032 0.000 1.403 34 I HN -0.029 nan 8.210 nan 0.000 0.530 35 K N 5.984 126.420 120.400 0.060 0.000 2.412 35 K HA 0.118 4.438 4.320 -0.000 0.000 0.284 35 K C 0.652 177.337 176.600 0.142 0.000 1.046 35 K CA -0.169 56.176 56.287 0.097 0.000 0.999 35 K CB 0.860 33.388 32.500 0.046 0.000 0.941 35 K HN 0.472 nan 8.250 nan 0.000 0.474 36 I N 3.191 123.893 120.570 0.219 0.000 2.368 36 I HA 0.060 4.230 4.170 -0.000 0.000 0.238 36 I C 0.763 176.989 176.117 0.181 0.000 1.076 36 I CA 1.038 62.469 61.300 0.218 0.000 1.397 36 I CB -0.731 37.451 38.000 0.304 0.000 1.141 36 I HN 0.581 nan 8.210 nan 0.000 0.430 37 L N -1.873 119.492 121.223 0.237 0.000 2.735 37 L HA 0.720 5.060 4.340 -0.000 0.000 0.258 37 L C -0.931 176.008 176.870 0.116 0.000 0.920 37 L CA -0.614 54.327 54.840 0.169 0.000 0.958 37 L CB 1.333 43.471 42.059 0.133 0.000 1.499 37 L HN 0.116 nan 8.230 nan 0.000 0.441 38 G N 1.928 110.650 108.800 -0.130 0.000 3.212 38 G HA2 0.612 4.572 3.960 -0.000 0.000 0.188 38 G HA3 0.612 4.572 3.960 -0.000 0.000 0.188 38 G C -1.370 172.918 174.900 -1.020 0.000 1.254 38 G CA -0.302 44.242 45.100 -0.928 0.000 0.957 38 G HN 0.999 nan 8.290 nan 0.000 0.596 39 N N -1.019 116.863 118.700 -1.364 0.000 2.284 39 N HA 0.316 5.056 4.740 -0.000 0.000 0.289 39 N C -1.511 173.742 175.510 -0.428 0.000 1.179 39 N CA -0.694 51.875 53.050 -0.802 0.000 0.774 39 N CB 2.610 40.352 38.487 -1.241 0.000 1.548 39 N HN 0.181 nan 8.380 nan 0.000 0.473 40 Q N 0.693 120.445 119.800 -0.080 0.000 2.553 40 Q HA 0.411 4.751 4.340 -0.000 0.000 0.395 40 Q C 0.753 176.797 176.000 0.073 0.000 0.971 40 Q CA 0.535 56.367 55.803 0.047 0.000 1.090 40 Q CB -0.351 28.505 28.738 0.197 0.000 1.328 40 Q HN 1.047 nan 8.270 nan 0.000 0.413 41 G N -0.194 108.581 108.800 -0.042 0.000 4.315 41 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.280 41 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.280 41 G C 0.892 175.813 174.900 0.036 0.000 1.649 41 G CA 0.326 45.415 45.100 -0.019 0.000 1.108 41 G HN 0.377 nan 8.290 nan 0.000 0.667 42 S N 0.819 116.445 115.700 -0.122 0.000 2.523 42 S HA 0.559 5.029 4.470 -0.000 0.000 0.217 42 S C 0.033 174.506 174.600 -0.213 0.000 0.996 42 S CA -0.046 58.061 58.200 -0.156 0.000 0.921 42 S CB 0.211 63.156 63.200 -0.425 0.000 0.829 42 S HN 0.338 nan 8.310 nan 0.000 0.495 43 F N 1.410 121.512 119.950 0.253 0.000 2.432 43 F HA 0.604 5.131 4.527 0.000 0.000 0.329 43 F C -0.185 175.787 175.800 0.288 0.000 1.076 43 F CA -1.743 56.383 58.000 0.209 0.000 1.018 43 F CB 0.623 39.687 39.000 0.106 0.000 1.201 43 F HN -0.077 nan 8.300 nan 0.000 0.489 44 L N 2.305 123.805 121.223 0.461 0.000 2.275 44 L HA 0.620 4.960 4.340 -0.000 0.000 0.288 44 L C -0.084 176.908 176.870 0.204 0.000 1.046 44 L CA -0.163 54.911 54.840 0.389 0.000 0.805 44 L CB 0.854 43.138 42.059 0.375 0.000 1.193 44 L HN 0.702 nan 8.230 nan 0.000 0.426 45 T N 1.926 116.539 114.554 0.098 0.000 2.807 45 T HA 0.567 4.917 4.350 -0.000 0.000 0.279 45 T C -0.339 174.407 174.700 0.078 0.000 0.993 45 T CA -0.876 61.273 62.100 0.080 0.000 0.970 45 T CB 1.049 69.962 68.868 0.076 0.000 0.950 45 T HN 0.657 nan 8.240 nan 0.000 0.441 46 K N 2.210 122.658 120.400 0.080 0.000 2.206 46 K HA 0.606 4.926 4.320 -0.000 0.000 0.264 46 K C 0.574 177.217 176.600 0.072 0.000 0.967 46 K CA -0.926 55.409 56.287 0.080 0.000 0.844 46 K CB 2.075 34.616 32.500 0.068 0.000 1.099 46 K HN 0.848 nan 8.250 nan 0.000 0.441 47 G N 1.747 110.597 108.800 0.083 0.000 2.537 47 G HA2 0.206 4.166 3.960 -0.000 0.000 0.297 47 G HA3 0.206 4.166 3.960 -0.000 0.000 0.297 47 G C -1.880 173.053 174.900 0.055 0.000 1.310 47 G CA -1.293 43.847 45.100 0.066 0.000 1.027 47 G HN 0.291 nan 8.290 nan 0.000 0.505 48 P HA -0.015 nan 4.420 nan 0.000 0.234 48 P C 1.068 178.394 177.300 0.044 0.000 1.162 48 P CA 0.611 63.731 63.100 0.035 0.000 0.759 48 P CB -0.038 31.676 31.700 0.024 0.000 0.813 49 S N 0.209 115.947 115.700 0.063 0.000 2.558 49 S HA -0.069 4.401 4.470 -0.000 0.000 0.287 49 S C 1.357 175.994 174.600 0.063 0.000 1.321 49 S CA -0.318 57.928 58.200 0.076 0.000 1.048 49 S CB 0.626 63.895 63.200 0.115 0.000 0.844 49 S HN 0.108 nan 8.310 nan 0.000 0.512 50 K N 1.154 121.591 120.400 0.061 0.000 2.515 50 K HA -0.008 4.312 4.320 -0.000 0.000 0.196 50 K C 0.727 177.357 176.600 0.050 0.000 1.038 50 K CA 0.568 56.884 56.287 0.048 0.000 0.967 50 K CB -0.279 32.248 32.500 0.045 0.000 0.780 50 K HN 0.647 nan 8.250 nan 0.000 0.483 51 L N 1.740 123.002 121.223 0.066 0.000 2.612 51 L HA 0.020 4.360 4.340 -0.000 0.000 0.230 51 L C 1.684 178.574 176.870 0.034 0.000 1.140 51 L CA 0.332 55.202 54.840 0.049 0.000 0.896 51 L CB -0.675 41.421 42.059 0.061 0.000 1.065 51 L HN 0.254 nan 8.230 nan 0.000 0.447 52 N N 1.571 120.295 118.700 0.041 0.000 2.020 52 N HA -0.279 4.461 4.740 -0.000 0.000 0.200 52 N C 1.215 176.740 175.510 0.025 0.000 1.054 52 N CA 2.344 55.416 53.050 0.037 0.000 0.874 52 N CB -0.077 38.431 38.487 0.036 0.000 1.075 52 N HN 0.494 nan 8.380 nan 0.000 0.446 53 D N -0.427 119.984 120.400 0.020 0.000 2.389 53 D HA -0.151 4.489 4.640 -0.000 0.000 0.221 53 D C 1.087 177.390 176.300 0.005 0.000 0.974 53 D CA 1.031 55.039 54.000 0.013 0.000 0.923 53 D CB -0.414 40.393 40.800 0.012 0.000 0.892 53 D HN 0.432 nan 8.370 nan 0.000 0.518 54 R N -0.753 119.748 120.500 0.001 0.000 2.509 54 R HA 0.479 4.819 4.340 -0.000 0.000 0.297 54 R C 0.087 176.368 176.300 -0.033 0.000 0.951 54 R CA -0.040 56.051 56.100 -0.014 0.000 1.103 54 R CB 1.201 31.491 30.300 -0.015 0.000 1.283 54 R HN 0.109 nan 8.270 nan 0.000 0.534 55 A N 1.129 123.935 122.820 -0.023 0.000 2.295 55 A HA 0.578 4.898 4.320 -0.000 0.000 0.318 55 A C -0.844 176.728 177.584 -0.020 0.000 1.134 55 A CA -0.202 51.808 52.037 -0.045 0.000 0.827 55 A CB 1.047 20.034 19.000 -0.022 0.000 1.136 55 A HN 0.084 nan 8.150 nan 0.000 0.493 56 D N -0.831 119.549 120.400 -0.034 0.000 2.842 56 D HA 0.359 4.999 4.640 -0.000 0.000 0.248 56 D C -0.430 175.888 176.300 0.030 0.000 1.140 56 D CA 0.088 54.101 54.000 0.022 0.000 0.728 56 D CB 1.487 42.292 40.800 0.008 0.000 1.595 56 D HN 0.526 nan 8.370 nan 0.000 0.450 57 S N 1.181 116.973 115.700 0.153 0.000 2.589 57 S HA 0.756 5.226 4.470 -0.000 0.000 0.272 57 S C -0.593 174.099 174.600 0.153 0.000 1.096 57 S CA -0.319 58.032 58.200 0.250 0.000 0.985 57 S CB 0.879 64.485 63.200 0.676 0.000 1.278 57 S HN 0.395 nan 8.310 nan 0.000 0.528 58 R N 0.269 120.887 120.500 0.197 0.000 2.607 58 R HA 0.435 4.775 4.340 -0.000 0.000 0.278 58 R C 0.847 176.879 176.300 -0.446 0.000 1.637 58 R CA -0.242 55.818 56.100 -0.067 0.000 1.325 58 R CB 0.074 30.365 30.300 -0.016 0.000 1.211 58 R HN 0.639 nan 8.270 nan 0.000 0.565 59 R N 0.130 120.128 120.500 -0.837 0.000 2.113 59 R HA -0.233 4.107 4.340 -0.000 0.000 0.244 59 R C 1.682 177.521 176.300 -0.767 0.000 1.142 59 R CA 2.286 57.499 56.100 -1.479 0.000 0.953 59 R CB -0.479 29.267 30.300 -0.922 0.000 0.860 59 R HN 0.632 nan 8.270 nan 0.000 0.438 60 S N 1.355 116.820 115.700 -0.393 0.000 2.387 60 S HA -0.148 4.322 4.470 -0.000 0.000 0.230 60 S C 1.961 176.493 174.600 -0.114 0.000 1.035 60 S CA 1.315 59.397 58.200 -0.196 0.000 1.014 60 S CB -0.481 62.636 63.200 -0.139 0.000 0.836 60 S HN 0.286 nan 8.310 nan 0.000 0.466 61 L N -1.150 120.015 121.223 -0.097 0.000 2.418 61 L HA 0.107 4.447 4.340 -0.000 0.000 0.218 61 L C 2.339 179.273 176.870 0.107 0.000 1.125 61 L CA 0.172 55.007 54.840 -0.008 0.000 0.835 61 L CB -0.536 41.516 42.059 -0.012 0.000 0.953 61 L HN 0.330 nan 8.230 nan 0.000 0.454 62 W N 1.084 122.385 121.300 0.002 0.000 2.321 62 W HA -0.206 4.454 4.660 -0.000 0.000 0.306 62 W C 2.196 178.765 176.519 0.084 0.000 1.217 62 W CA 0.572 57.999 57.345 0.136 0.000 1.257 62 W CB -1.029 28.641 29.460 0.351 0.000 1.145 62 W HN 0.225 nan 8.180 nan 0.000 0.509 63 D N -0.528 120.030 120.400 0.264 0.000 2.221 63 D HA -0.134 4.506 4.640 -0.000 0.000 0.204 63 D C 1.277 177.614 176.300 0.063 0.000 0.982 63 D CA 1.235 55.325 54.000 0.151 0.000 0.857 63 D CB -0.360 40.492 40.800 0.086 0.000 0.934 63 D HN 0.167 nan 8.370 nan 0.000 0.475 64 Q N -0.383 119.419 119.800 0.003 0.000 2.244 64 Q HA 0.341 4.680 4.340 -0.000 0.000 0.239 64 Q C 0.728 176.634 176.000 -0.155 0.000 0.890 64 Q CA -0.061 55.708 55.803 -0.057 0.000 0.964 64 Q CB 0.033 28.733 28.738 -0.063 0.000 1.076 64 Q HN 0.221 nan 8.270 nan 0.000 0.447 65 G N 1.240 109.932 108.800 -0.180 0.000 2.379 65 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.297 65 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.297 65 G C -0.068 174.255 174.900 -0.963 0.000 1.004 65 G CA 0.380 45.229 45.100 -0.419 0.000 0.921 65 G HN 0.379 nan 8.290 nan 0.000 0.511 66 N N -0.463 117.647 118.700 -0.983 0.000 2.399 66 N HA 0.608 5.348 4.740 -0.000 0.000 0.280 66 N C -0.805 174.180 175.510 -0.876 0.000 1.008 66 N CA -0.641 51.918 53.050 -0.818 0.000 0.894 66 N CB 0.782 39.085 38.487 -0.307 0.000 1.273 66 N HN 0.067 nan 8.380 nan 0.000 0.486 67 F N 4.023 123.837 119.950 -0.227 0.000 2.622 67 F HA 0.376 4.903 4.527 -0.000 0.000 0.338 67 F C -1.816 173.960 175.800 -0.039 0.000 1.334 67 F CA -1.528 56.160 58.000 -0.519 0.000 1.179 67 F CB 1.098 38.843 39.000 -2.093 0.000 1.471 67 F HN 0.212 nan 8.300 nan 0.000 0.576 68 P HA -0.014 nan 4.420 nan 0.000 0.281 68 P C -0.424 176.782 177.300 -0.155 0.000 1.274 68 P CA -0.109 63.050 63.100 0.099 0.000 0.794 68 P CB 1.839 33.553 31.700 0.023 0.000 1.201 69 L N 0.410 121.306 121.223 -0.544 0.000 2.487 69 L HA 0.319 4.659 4.340 -0.000 0.000 0.261 69 L C -1.004 175.551 176.870 -0.525 0.000 1.223 69 L CA -0.741 53.583 54.840 -0.860 0.000 0.883 69 L CB 0.154 40.974 42.059 -2.066 0.000 1.065 69 L HN 0.095 nan 8.230 nan 0.000 0.488 70 I N 3.665 124.069 120.570 -0.278 0.000 2.556 70 I HA 0.198 4.368 4.170 -0.000 0.000 0.284 70 I C 0.343 176.343 176.117 -0.196 0.000 1.114 70 I CA 0.578 61.759 61.300 -0.198 0.000 1.418 70 I CB 0.847 38.781 38.000 -0.111 0.000 1.394 70 I HN 0.334 nan 8.210 nan 0.000 0.552 71 I N 7.426 127.881 120.570 -0.192 0.000 2.418 71 I HA 0.348 4.518 4.170 -0.000 0.000 0.287 71 I C -0.070 175.985 176.117 -0.104 0.000 1.008 71 I CA -0.922 60.282 61.300 -0.160 0.000 1.104 71 I CB 1.032 38.906 38.000 -0.211 0.000 1.264 71 I HN 0.581 nan 8.210 nan 0.000 0.438 72 K N 4.583 124.940 120.400 -0.072 0.000 2.168 72 K HA 0.358 4.678 4.320 -0.000 0.000 0.239 72 K C 0.197 176.776 176.600 -0.035 0.000 0.999 72 K CA -0.762 55.495 56.287 -0.049 0.000 0.900 72 K CB 1.051 33.528 32.500 -0.038 0.000 1.111 72 K HN 0.649 nan 8.250 nan 0.000 0.452 73 N N 0.272 118.957 118.700 -0.024 0.000 2.707 73 N HA -0.200 4.539 4.740 -0.000 0.000 0.253 73 N C -0.804 174.701 175.510 -0.010 0.000 0.998 73 N CA -0.170 52.873 53.050 -0.011 0.000 0.751 73 N CB -0.566 37.918 38.487 -0.006 0.000 0.920 73 N HN 0.446 nan 8.380 nan 0.000 0.539 74 L N 1.266 122.478 121.223 -0.019 0.000 2.593 74 L HA -0.029 4.311 4.340 -0.000 0.000 0.287 74 L C 0.335 177.205 176.870 0.000 0.000 1.243 74 L CA 1.367 56.196 54.840 -0.019 0.000 0.890 74 L CB 0.405 42.445 42.059 -0.032 0.000 1.134 74 L HN 0.070 nan 8.230 nan 0.000 0.502 75 K N 4.662 125.064 120.400 0.003 0.000 2.259 75 K HA 0.328 4.648 4.320 -0.000 0.000 0.249 75 K C 1.093 177.696 176.600 0.005 0.000 0.942 75 K CA -0.871 55.424 56.287 0.013 0.000 0.816 75 K CB 1.623 34.133 32.500 0.018 0.000 1.155 75 K HN 0.343 nan 8.250 nan 0.000 0.428 76 I N 1.511 122.084 120.570 0.006 0.000 2.185 76 I HA -0.365 3.805 4.170 -0.000 0.000 0.246 76 I C 2.184 178.292 176.117 -0.014 0.000 1.088 76 I CA 1.595 62.885 61.300 -0.016 0.000 1.347 76 I CB -0.630 37.371 38.000 0.003 0.000 1.041 76 I HN 0.686 nan 8.210 nan 0.000 0.415 77 E N 0.524 120.729 120.200 0.008 0.000 2.265 77 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 77 E C 1.167 177.793 176.600 0.043 0.000 0.996 77 E CA 1.280 57.691 56.400 0.018 0.000 0.832 77 E CB -0.848 28.865 29.700 0.022 0.000 0.756 77 E HN 0.554 nan 8.360 nan 0.000 0.491 78 D N 1.292 121.725 120.400 0.055 0.000 2.378 78 D HA -0.048 4.591 4.640 -0.000 0.000 0.222 78 D C 0.343 176.752 176.300 0.182 0.000 0.980 78 D CA 0.418 54.491 54.000 0.122 0.000 0.907 78 D CB -0.032 40.807 40.800 0.065 0.000 0.899 78 D HN 0.035 nan 8.370 nan 0.000 0.527 79 S N 0.435 116.181 115.700 0.077 0.000 2.516 79 S HA 0.192 4.661 4.470 -0.000 0.000 0.282 79 S C -0.279 174.368 174.600 0.079 0.000 1.286 79 S CA -0.060 58.175 58.200 0.058 0.000 1.066 79 S CB 0.578 63.742 63.200 -0.058 0.000 0.884 79 S HN 0.155 nan 8.310 nan 0.000 0.491 80 D N 1.033 121.512 120.400 0.131 0.000 2.893 80 D HA 0.243 4.883 4.640 -0.000 0.000 0.346 80 D C -1.619 174.675 176.300 -0.010 0.000 1.402 80 D CA -0.430 53.540 54.000 -0.049 0.000 0.815 80 D CB 0.846 41.451 40.800 -0.324 0.000 1.403 80 D HN 0.373 nan 8.370 nan 0.000 0.484 81 T N 1.593 116.063 114.554 -0.139 0.000 3.029 81 T HA 0.344 4.693 4.350 -0.000 0.000 0.346 81 T C -1.026 173.642 174.700 -0.052 0.000 1.211 81 T CA -0.169 61.925 62.100 -0.010 0.000 1.009 81 T CB -0.448 68.416 68.868 -0.007 0.000 1.084 81 T HN 0.136 nan 8.240 nan 0.000 0.536 82 Y N 3.064 123.462 120.300 0.163 0.000 2.393 82 Y HA 0.392 4.942 4.550 -0.000 0.000 0.338 82 Y C 0.995 177.014 175.900 0.198 0.000 1.029 82 Y CA -1.130 57.123 58.100 0.254 0.000 1.239 82 Y CB -0.035 38.682 38.460 0.428 0.000 1.170 82 Y HN 0.475 nan 8.280 nan 0.000 0.515 83 I N 1.793 122.471 120.570 0.180 0.000 3.110 83 I HA 0.307 4.477 4.170 -0.000 0.000 0.314 83 I C -0.083 175.870 176.117 -0.273 0.000 1.020 83 I CA -0.723 60.566 61.300 -0.018 0.000 1.169 83 I CB 1.027 39.009 38.000 -0.029 0.000 1.437 83 I HN 0.543 nan 8.210 nan 0.000 0.595 84 c N 2.588 120.927 118.600 -0.435 0.000 3.078 84 c HA 0.225 4.795 4.570 -0.000 0.000 0.320 84 c C -0.268 173.615 174.090 -0.346 0.000 1.039 84 c CA -0.518 55.353 56.329 -0.763 0.000 1.386 84 c CB -0.666 41.121 42.510 -1.206 0.000 1.836 84 c HN 0.755 nan 8.230 nan 0.000 0.514 85 E N 2.958 123.039 120.200 -0.199 0.000 2.081 85 E HA 0.262 4.612 4.350 -0.000 0.000 0.270 85 E C -0.291 176.269 176.600 -0.066 0.000 1.180 85 E CA 0.192 56.535 56.400 -0.094 0.000 0.926 85 E CB 1.111 30.786 29.700 -0.042 0.000 1.035 85 E HN 0.504 nan 8.360 nan 0.000 0.418 86 V N 3.830 123.708 119.914 -0.061 0.000 2.638 86 V HA 0.092 4.212 4.120 -0.000 0.000 0.306 86 V C -0.231 175.856 176.094 -0.011 0.000 1.052 86 V CA -0.544 61.740 62.300 -0.026 0.000 0.885 86 V CB 1.329 33.159 31.823 0.013 0.000 0.999 86 V HN 0.898 nan 8.190 nan 0.000 0.424 87 E N 3.554 123.747 120.200 -0.011 0.000 2.202 87 E HA -0.305 4.045 4.350 -0.000 0.000 0.214 87 E C 0.146 176.742 176.600 -0.006 0.000 1.303 87 E CA 1.133 57.532 56.400 -0.002 0.000 0.714 87 E CB -2.066 27.644 29.700 0.017 0.000 1.130 87 E HN 1.049 nan 8.360 nan 0.000 0.356 88 D N -1.990 118.401 120.400 -0.014 0.000 3.079 88 D HA -0.184 4.456 4.640 -0.000 0.000 0.214 88 D C -0.493 175.795 176.300 -0.019 0.000 1.145 88 D CA 1.848 55.838 54.000 -0.016 0.000 0.958 88 D CB -0.665 40.128 40.800 -0.011 0.000 1.117 88 D HN 0.523 nan 8.370 nan 0.000 0.416 89 Q N -0.049 119.737 119.800 -0.023 0.000 2.312 89 Q HA 0.524 4.864 4.340 -0.000 0.000 0.263 89 Q C -0.359 175.612 176.000 -0.049 0.000 0.995 89 Q CA -0.307 55.479 55.803 -0.028 0.000 0.853 89 Q CB 1.508 30.234 28.738 -0.020 0.000 1.300 89 Q HN 0.051 nan 8.270 nan 0.000 0.448 90 K N 2.390 122.761 120.400 -0.047 0.000 2.423 90 K HA 0.214 4.534 4.320 -0.000 0.000 0.234 90 K C -0.684 175.877 176.600 -0.064 0.000 1.051 90 K CA -0.171 56.077 56.287 -0.064 0.000 1.021 90 K CB 0.846 33.319 32.500 -0.045 0.000 1.474 90 K HN 0.522 nan 8.250 nan 0.000 0.474 91 E N 2.358 122.498 120.200 -0.100 0.000 2.467 91 E HA -0.025 4.324 4.350 -0.000 0.000 0.321 91 E C -0.689 175.878 176.600 -0.055 0.000 1.388 91 E CA 0.049 56.403 56.400 -0.076 0.000 1.508 91 E CB -0.007 29.636 29.700 -0.095 0.000 1.250 91 E HN 0.369 nan 8.360 nan 0.000 0.500 92 E N 1.518 121.706 120.200 -0.020 0.000 2.603 92 E HA -0.022 4.328 4.350 -0.000 0.000 0.242 92 E C -0.564 176.083 176.600 0.079 0.000 1.083 92 E CA 0.154 56.571 56.400 0.028 0.000 0.950 92 E CB 0.802 30.516 29.700 0.022 0.000 0.952 92 E HN 0.090 nan 8.360 nan 0.000 0.498 93 V N 3.862 123.871 119.914 0.159 0.000 2.547 93 V HA 0.209 4.329 4.120 -0.000 0.000 0.299 93 V C -0.425 175.806 176.094 0.228 0.000 1.040 93 V CA -0.631 61.789 62.300 0.200 0.000 0.913 93 V CB 1.974 33.965 31.823 0.281 0.000 0.992 93 V HN 0.602 nan 8.190 nan 0.000 0.449 94 Q N 4.197 124.099 119.800 0.171 0.000 2.227 94 Q HA 0.677 5.017 4.340 -0.000 0.000 0.245 94 Q C -1.379 174.723 176.000 0.170 0.000 0.926 94 Q CA -0.290 55.608 55.803 0.158 0.000 0.895 94 Q CB 1.701 30.504 28.738 0.108 0.000 1.230 94 Q HN 0.790 nan 8.270 nan 0.000 0.450 95 L N 3.491 124.814 121.223 0.167 0.000 2.528 95 L HA 0.497 4.837 4.340 -0.000 0.000 0.267 95 L C -2.193 174.694 176.870 0.029 0.000 0.961 95 L CA -0.454 54.456 54.840 0.117 0.000 0.866 95 L CB 1.691 43.855 42.059 0.175 0.000 1.248 95 L HN 0.551 nan 8.230 nan 0.000 0.404 96 L N 6.207 127.390 121.223 -0.066 0.000 2.333 96 L HA 0.595 4.935 4.340 -0.000 0.000 0.280 96 L C -0.573 176.001 176.870 -0.493 0.000 1.004 96 L CA -0.623 54.026 54.840 -0.318 0.000 0.820 96 L CB 1.905 43.762 42.059 -0.337 0.000 1.247 96 L HN 0.357 nan 8.230 nan 0.000 0.416 97 V N 4.582 124.180 119.914 -0.525 0.000 2.293 97 V HA 0.395 4.515 4.120 -0.000 0.000 0.275 97 V C -0.100 175.768 176.094 -0.377 0.000 1.021 97 V CA -0.488 61.611 62.300 -0.333 0.000 0.815 97 V CB 0.634 32.382 31.823 -0.126 0.000 1.025 97 V HN 0.371 nan 8.190 nan 0.000 0.448 98 F N 1.850 121.899 119.950 0.166 0.000 2.403 98 F HA 0.806 5.333 4.527 -0.000 0.000 0.326 98 F C 0.983 176.965 175.800 0.303 0.000 1.081 98 F CA -0.910 57.209 58.000 0.199 0.000 1.041 98 F CB 1.605 40.750 39.000 0.243 0.000 1.234 98 F HN 0.464 nan 8.300 nan 0.000 0.503 99 G N 2.264 111.247 108.800 0.304 0.000 2.845 99 G HA2 0.525 4.485 3.960 -0.000 0.000 0.282 99 G HA3 0.525 4.485 3.960 -0.000 0.000 0.282 99 G C -1.519 173.226 174.900 -0.257 0.000 1.546 99 G CA -0.507 44.681 45.100 0.147 0.000 1.089 99 G HN 0.532 nan 8.290 nan 0.000 0.558 100 L N 2.974 123.616 121.223 -0.968 0.000 2.281 100 L HA 0.569 4.909 4.340 -0.000 0.000 0.285 100 L C 0.329 176.983 176.870 -0.359 0.000 1.074 100 L CA -0.290 54.061 54.840 -0.815 0.000 0.817 100 L CB 1.454 42.736 42.059 -1.295 0.000 1.168 100 L HN 0.604 nan 8.230 nan 0.000 0.434 101 T N 0.821 115.253 114.554 -0.203 0.000 2.937 101 T HA 0.687 5.037 4.350 -0.000 0.000 0.297 101 T C -0.179 174.463 174.700 -0.096 0.000 0.991 101 T CA -0.778 61.262 62.100 -0.100 0.000 0.990 101 T CB 1.714 70.551 68.868 -0.053 0.000 0.991 101 T HN 0.568 nan 8.240 nan 0.000 0.440 102 A N 3.514 126.283 122.820 -0.084 0.000 2.386 102 A HA 0.449 4.769 4.320 -0.000 0.000 0.246 102 A C 0.853 178.398 177.584 -0.065 0.000 1.089 102 A CA -0.507 51.474 52.037 -0.092 0.000 0.790 102 A CB -0.045 18.897 19.000 -0.097 0.000 1.042 102 A HN 0.991 nan 8.150 nan 0.000 0.497 103 N N -0.284 118.375 118.700 -0.068 0.000 2.284 103 N HA 0.032 4.772 4.740 -0.000 0.000 0.210 103 N C 0.872 176.361 175.510 -0.036 0.000 1.029 103 N CA 0.477 53.498 53.050 -0.048 0.000 1.039 103 N CB -0.291 38.165 38.487 -0.050 0.000 1.268 103 N HN 0.619 nan 8.380 nan 0.000 0.546 104 S N 1.184 116.862 115.700 -0.037 0.000 2.566 104 S HA -0.082 4.388 4.470 -0.000 0.000 0.280 104 S C -0.131 174.465 174.600 -0.007 0.000 1.343 104 S CA -0.367 57.819 58.200 -0.022 0.000 1.036 104 S CB 0.208 63.393 63.200 -0.024 0.000 0.866 104 S HN 0.218 nan 8.310 nan 0.000 0.526 105 D N 1.217 121.625 120.400 0.014 0.000 2.505 105 D HA -0.088 4.552 4.640 -0.000 0.000 0.229 105 D C 1.672 178.028 176.300 0.094 0.000 1.215 105 D CA 1.190 55.226 54.000 0.059 0.000 0.880 105 D CB 0.584 41.416 40.800 0.053 0.000 1.228 105 D HN 0.681 nan 8.370 nan 0.000 0.497 106 T N -0.082 114.568 114.554 0.160 0.000 2.929 106 T HA -0.191 4.159 4.350 -0.000 0.000 0.271 106 T C 0.667 175.376 174.700 0.014 0.000 1.085 106 T CA 1.016 63.154 62.100 0.063 0.000 1.125 106 T CB -0.482 68.399 68.868 0.021 0.000 0.874 106 T HN 0.418 nan 8.240 nan 0.000 0.494 107 H N 0.819 119.878 119.070 -0.018 0.000 2.705 107 H HA 0.712 5.268 4.556 -0.000 0.000 0.291 107 H C -0.395 174.918 175.328 -0.026 0.000 1.085 107 H CA -1.085 54.954 56.048 -0.016 0.000 1.357 107 H CB 0.422 30.178 29.762 -0.010 0.000 1.419 107 H HN 0.267 nan 8.280 nan 0.000 0.462 108 L N 3.220 124.475 121.223 0.053 0.000 2.388 108 L HA 0.353 4.693 4.340 -0.000 0.000 0.264 108 L C -0.463 176.403 176.870 -0.007 0.000 0.998 108 L CA -1.209 53.639 54.840 0.013 0.000 0.817 108 L CB 1.828 43.875 42.059 -0.020 0.000 1.338 108 L HN 0.423 nan 8.230 nan 0.000 0.414 109 L N 1.680 122.891 121.223 -0.020 0.000 2.367 109 L HA 0.148 4.488 4.340 -0.000 0.000 0.215 109 L C 0.083 176.917 176.870 -0.059 0.000 1.197 109 L CA 0.641 55.451 54.840 -0.049 0.000 0.836 109 L CB 0.195 42.223 42.059 -0.052 0.000 1.242 109 L HN 0.703 nan 8.230 nan 0.000 0.553 110 Q N -1.011 118.735 119.800 -0.089 0.000 2.293 110 Q HA 0.460 4.800 4.340 -0.000 0.000 0.261 110 Q C 0.380 176.348 176.000 -0.054 0.000 0.960 110 Q CA 0.332 56.091 55.803 -0.074 0.000 0.882 110 Q CB 1.027 29.700 28.738 -0.109 0.000 1.275 110 Q HN 0.837 nan 8.270 nan 0.000 0.445 111 G N 2.543 111.325 108.800 -0.030 0.000 2.420 111 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.221 111 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.221 111 G C 0.255 175.145 174.900 -0.017 0.000 1.117 111 G CA 0.244 45.333 45.100 -0.018 0.000 0.657 111 G HN 0.642 nan 8.290 nan 0.000 0.512 112 Q N 1.246 121.032 119.800 -0.024 0.000 2.469 112 Q HA 0.423 4.763 4.340 -0.000 0.000 0.279 112 Q C 0.438 176.420 176.000 -0.029 0.000 1.097 112 Q CA 0.760 56.548 55.803 -0.024 0.000 0.951 112 Q CB 0.410 29.131 28.738 -0.027 0.000 1.297 112 Q HN 0.430 nan 8.270 nan 0.000 0.465 113 S N 1.927 117.607 115.700 -0.034 0.000 2.554 113 S HA 0.363 4.833 4.470 -0.000 0.000 0.278 113 S C -0.814 173.743 174.600 -0.072 0.000 1.242 113 S CA -0.830 57.343 58.200 -0.046 0.000 1.051 113 S CB 0.625 63.802 63.200 -0.038 0.000 0.986 113 S HN 0.512 nan 8.310 nan 0.000 0.502 114 L N 5.331 126.489 121.223 -0.109 0.000 2.272 114 L HA 0.512 4.852 4.340 -0.000 0.000 0.289 114 L C -0.692 176.079 176.870 -0.165 0.000 1.032 114 L CA -0.111 54.634 54.840 -0.157 0.000 0.810 114 L CB 0.863 42.773 42.059 -0.250 0.000 1.205 114 L HN 0.690 nan 8.230 nan 0.000 0.422 115 T N 6.506 120.980 114.554 -0.133 0.000 2.795 115 T HA 0.570 4.919 4.350 -0.000 0.000 0.282 115 T C 0.069 174.689 174.700 -0.134 0.000 0.980 115 T CA -0.427 61.602 62.100 -0.118 0.000 1.012 115 T CB 1.558 70.377 68.868 -0.081 0.000 0.936 115 T HN 0.469 nan 8.240 nan 0.000 0.457 116 L N 2.842 123.984 121.223 -0.136 0.000 2.346 116 L HA 0.548 4.888 4.340 -0.000 0.000 0.276 116 L C -0.058 176.742 176.870 -0.116 0.000 1.006 116 L CA -0.828 53.926 54.840 -0.142 0.000 0.817 116 L CB 1.997 43.956 42.059 -0.166 0.000 1.272 116 L HN 0.625 nan 8.230 nan 0.000 0.421 117 T N 3.695 118.179 114.554 -0.116 0.000 2.791 117 T HA 0.417 4.767 4.350 -0.000 0.000 0.288 117 T C -0.569 174.059 174.700 -0.120 0.000 0.999 117 T CA -0.357 61.686 62.100 -0.095 0.000 0.952 117 T CB 1.670 70.497 68.868 -0.068 0.000 0.938 117 T HN 0.258 nan 8.240 nan 0.000 0.444 118 L N 3.386 124.545 121.223 -0.108 0.000 2.257 118 L HA 0.469 4.809 4.340 -0.000 0.000 0.290 118 L C 0.190 177.049 176.870 -0.018 0.000 1.044 118 L CA -0.263 54.510 54.840 -0.112 0.000 0.810 118 L CB 0.709 42.698 42.059 -0.116 0.000 1.193 118 L HN 0.590 nan 8.230 nan 0.000 0.425 119 E N 3.235 123.439 120.200 0.006 0.000 2.194 119 E HA 0.349 4.699 4.350 -0.000 0.000 0.284 119 E C -1.043 175.645 176.600 0.147 0.000 1.035 119 E CA -0.137 56.297 56.400 0.055 0.000 0.836 119 E CB 0.927 30.651 29.700 0.039 0.000 1.070 119 E HN 0.659 nan 8.360 nan 0.000 0.401 120 S N 4.463 120.254 115.700 0.152 0.000 2.570 120 S HA 0.602 5.072 4.470 -0.000 0.000 0.286 120 S C -2.617 172.042 174.600 0.099 0.000 1.099 120 S CA -1.553 56.783 58.200 0.227 0.000 0.913 120 S CB 1.451 64.871 63.200 0.366 0.000 1.085 120 S HN 0.397 nan 8.310 nan 0.000 0.480 121 P HA 0.381 nan 4.420 nan 0.000 0.274 121 P C -2.809 174.517 177.300 0.042 0.000 1.237 121 P CA -1.386 61.721 63.100 0.011 0.000 0.793 121 P CB -0.801 30.871 31.700 -0.046 0.000 0.977 122 P HA 0.064 nan 4.420 nan 0.000 0.267 122 P C 0.904 178.227 177.300 0.038 0.000 1.200 122 P CA 1.155 64.274 63.100 0.032 0.000 0.772 122 P CB -0.158 31.553 31.700 0.019 0.000 0.855 123 G N 0.791 109.617 108.800 0.042 0.000 2.179 123 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.257 123 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.257 123 G C 0.221 175.161 174.900 0.067 0.000 1.010 123 G CA 0.322 45.449 45.100 0.045 0.000 0.736 123 G HN 0.752 nan 8.290 nan 0.000 0.513 124 S N -0.769 114.986 115.700 0.092 0.000 2.502 124 S HA 0.738 5.208 4.470 -0.000 0.000 0.304 124 S C 0.052 174.732 174.600 0.134 0.000 1.097 124 S CA 0.251 58.539 58.200 0.147 0.000 1.045 124 S CB 1.656 64.995 63.200 0.231 0.000 1.019 124 S HN 0.616 nan 8.310 nan 0.000 0.481 125 S N 5.611 121.376 115.700 0.108 0.000 2.158 125 S HA 0.390 4.860 4.470 -0.000 0.000 0.160 125 S C -2.611 171.999 174.600 0.016 0.000 1.693 125 S CA -0.785 57.448 58.200 0.056 0.000 1.251 125 S CB 0.999 64.221 63.200 0.037 0.000 1.153 125 S HN 0.689 nan 8.310 nan 0.000 0.439 126 P HA 0.319 nan 4.420 nan 0.000 0.277 126 P C -0.730 176.486 177.300 -0.139 0.000 1.240 126 P CA -0.476 62.517 63.100 -0.178 0.000 0.798 126 P CB 1.061 32.420 31.700 -0.568 0.000 0.979 127 S N 0.809 116.437 115.700 -0.120 0.000 2.498 127 S HA 0.451 4.921 4.470 -0.000 0.000 0.324 127 S C 0.126 174.677 174.600 -0.080 0.000 1.071 127 S CA -0.709 57.445 58.200 -0.076 0.000 1.113 127 S CB 0.304 63.480 63.200 -0.041 0.000 0.976 127 S HN 0.222 nan 8.310 nan 0.000 0.462 128 V N 2.597 122.468 119.914 -0.072 0.000 2.904 128 V HA 0.587 4.707 4.120 -0.000 0.000 0.305 128 V C 0.224 176.315 176.094 -0.005 0.000 1.067 128 V CA -0.645 61.626 62.300 -0.048 0.000 1.044 128 V CB 1.268 33.054 31.823 -0.061 0.000 1.050 128 V HN 1.004 nan 8.190 nan 0.000 0.475 129 Q N 1.444 121.260 119.800 0.026 0.000 3.068 129 Q HA 0.288 4.628 4.340 -0.000 0.000 0.209 129 Q C -1.539 174.518 176.000 0.095 0.000 0.802 129 Q CA -0.340 55.494 55.803 0.053 0.000 0.848 129 Q CB 1.291 30.049 28.738 0.033 0.000 1.459 129 Q HN 0.883 nan 8.270 nan 0.000 0.455 130 c N 1.709 120.405 118.600 0.161 0.000 2.520 130 c HA 0.596 5.166 4.570 -0.000 0.000 0.376 130 c C 0.272 174.491 174.090 0.216 0.000 1.268 130 c CA -0.420 56.071 56.329 0.269 0.000 2.414 130 c CB 0.680 43.466 42.510 0.461 0.000 2.521 130 c HN 0.717 nan 8.230 nan 0.000 0.618 131 R N 1.164 121.721 120.500 0.096 0.000 2.435 131 R HA 0.382 4.722 4.340 -0.000 0.000 0.308 131 R C 0.047 175.995 176.300 -0.586 0.000 0.975 131 R CA 0.174 56.166 56.100 -0.179 0.000 0.867 131 R CB 1.196 31.431 30.300 -0.109 0.000 1.171 131 R HN 0.976 nan 8.270 nan 0.000 0.470 132 S N 3.329 118.302 115.700 -1.213 0.000 2.580 132 S HA 0.172 4.641 4.470 -0.000 0.000 0.266 132 S C -1.556 172.565 174.600 -0.798 0.000 1.354 132 S CA -0.781 56.334 58.200 -1.809 0.000 1.008 132 S CB 0.825 63.105 63.200 -1.534 0.000 0.898 132 S HN 0.445 nan 8.310 nan 0.000 0.555 133 P HA -0.004 nan 4.420 nan 0.000 0.223 133 P C 1.305 178.474 177.300 -0.217 0.000 1.144 133 P CA 0.910 63.841 63.100 -0.282 0.000 0.783 133 P CB 0.075 31.675 31.700 -0.168 0.000 0.771 134 R N -1.822 118.525 120.500 -0.254 0.000 2.142 134 R HA 0.247 4.587 4.340 -0.000 0.000 0.204 134 R C 1.211 177.408 176.300 -0.172 0.000 1.059 134 R CA 1.233 57.232 56.100 -0.169 0.000 1.055 134 R CB 0.318 30.541 30.300 -0.128 0.000 0.976 134 R HN 0.191 nan 8.270 nan 0.000 0.483 135 G N 0.344 109.000 108.800 -0.241 0.000 3.784 135 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.220 135 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.220 135 G C -0.789 173.998 174.900 -0.189 0.000 0.895 135 G CA -0.686 44.300 45.100 -0.189 0.000 0.939 135 G HN 0.033 nan 8.290 nan 0.000 0.708 136 K N 1.866 122.103 120.400 -0.271 0.000 2.319 136 K HA 0.072 4.392 4.320 -0.000 0.000 0.277 136 K C 0.431 176.966 176.600 -0.108 0.000 1.111 136 K CA 0.291 56.480 56.287 -0.163 0.000 1.093 136 K CB 0.086 32.514 32.500 -0.119 0.000 0.910 136 K HN 0.446 nan 8.250 nan 0.000 0.452 137 N N 3.059 121.738 118.700 -0.034 0.000 2.410 137 N HA 0.026 4.766 4.740 -0.000 0.000 0.231 137 N C 0.433 175.977 175.510 0.057 0.000 1.172 137 N CA -0.345 52.707 53.050 0.004 0.000 0.849 137 N CB -0.584 37.898 38.487 -0.009 0.000 1.116 137 N HN 0.504 nan 8.380 nan 0.000 0.485 138 I N -2.554 118.085 120.570 0.116 0.000 2.948 138 I HA -0.066 4.104 4.170 -0.000 0.000 0.303 138 I C -0.329 175.843 176.117 0.092 0.000 1.224 138 I CA 0.119 61.491 61.300 0.120 0.000 1.442 138 I CB 0.442 38.551 38.000 0.181 0.000 1.328 138 I HN 0.127 nan 8.210 nan 0.000 0.578 139 Q N 4.639 124.471 119.800 0.053 0.000 2.309 139 Q HA 0.718 5.058 4.340 -0.000 0.000 0.264 139 Q C -0.296 175.713 176.000 0.015 0.000 1.008 139 Q CA -0.867 54.955 55.803 0.032 0.000 0.853 139 Q CB 2.299 31.048 28.738 0.019 0.000 1.314 139 Q HN 0.980 nan 8.270 nan 0.000 0.448 140 G N 0.026 108.827 108.800 0.001 0.000 2.733 140 G HA2 0.449 4.409 3.960 -0.000 0.000 0.289 140 G HA3 0.449 4.409 3.960 -0.000 0.000 0.289 140 G C 0.307 175.189 174.900 -0.029 0.000 1.473 140 G CA -0.276 44.815 45.100 -0.016 0.000 1.123 140 G HN 0.651 nan 8.290 nan 0.000 0.544 141 G N 1.579 110.363 108.800 -0.027 0.000 2.604 141 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.216 141 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.216 141 G C 1.417 176.289 174.900 -0.047 0.000 1.265 141 G CA 1.557 46.637 45.100 -0.033 0.000 0.804 141 G HN 0.659 nan 8.290 nan 0.000 0.579 142 K N -1.541 118.837 120.400 -0.037 0.000 2.435 142 K HA 0.239 4.559 4.320 -0.000 0.000 0.199 142 K C -0.251 176.320 176.600 -0.048 0.000 1.153 142 K CA 0.351 56.615 56.287 -0.039 0.000 0.974 142 K CB 0.873 33.364 32.500 -0.015 0.000 0.997 142 K HN 0.233 nan 8.250 nan 0.000 0.547 143 T N 1.394 115.921 114.554 -0.045 0.000 2.985 143 T HA 0.430 4.780 4.350 -0.000 0.000 0.315 143 T C -1.045 173.623 174.700 -0.053 0.000 1.001 143 T CA -0.686 61.383 62.100 -0.053 0.000 1.016 143 T CB 1.108 69.951 68.868 -0.041 0.000 0.993 143 T HN -0.143 nan 8.240 nan 0.000 0.454 144 L N 1.811 122.993 121.223 -0.068 0.000 2.469 144 L HA 0.839 5.179 4.340 -0.000 0.000 0.253 144 L C 0.590 177.413 176.870 -0.079 0.000 1.143 144 L CA -0.102 54.700 54.840 -0.063 0.000 0.804 144 L CB 0.898 42.918 42.059 -0.064 0.000 1.214 144 L HN 0.614 nan 8.230 nan 0.000 0.476 145 S N -1.292 114.363 115.700 -0.075 0.000 2.580 145 S HA 0.452 4.922 4.470 -0.000 0.000 0.281 145 S C -1.462 173.095 174.600 -0.071 0.000 1.129 145 S CA -0.705 57.443 58.200 -0.088 0.000 0.862 145 S CB 1.767 64.931 63.200 -0.060 0.000 1.090 145 S HN 0.177 nan 8.310 nan 0.000 0.451 146 V N 3.289 123.146 119.914 -0.095 0.000 2.277 146 V HA 0.247 4.366 4.120 -0.000 0.000 0.269 146 V C 1.230 177.312 176.094 -0.020 0.000 1.036 146 V CA -0.219 62.055 62.300 -0.044 0.000 0.821 146 V CB 0.404 32.180 31.823 -0.078 0.000 1.052 146 V HN 1.032 nan 8.190 nan 0.000 0.462 147 S N 3.567 119.267 115.700 0.000 0.000 2.427 147 S HA -0.295 4.175 4.470 -0.000 0.000 0.261 147 S C 0.900 175.501 174.600 0.000 0.000 1.091 147 S CA 1.828 60.029 58.200 0.001 0.000 1.251 147 S CB -0.171 63.036 63.200 0.012 0.000 1.160 147 S HN 0.770 nan 8.310 nan 0.000 0.436 148 Q N 0.091 119.899 119.800 0.014 0.000 2.320 148 Q HA 0.547 4.887 4.340 -0.000 0.000 0.268 148 Q C -1.525 174.490 176.000 0.026 0.000 1.023 148 Q CA -0.202 55.608 55.803 0.012 0.000 0.744 148 Q CB 1.495 30.241 28.738 0.015 0.000 1.246 148 Q HN 0.241 nan 8.270 nan 0.000 0.462 149 L N 3.956 125.187 121.223 0.013 0.000 2.462 149 L HA 0.187 4.527 4.340 -0.000 0.000 0.283 149 L C -0.308 176.586 176.870 0.039 0.000 1.166 149 L CA 0.638 55.497 54.840 0.031 0.000 0.964 149 L CB -0.064 41.991 42.059 -0.007 0.000 1.294 149 L HN 0.583 nan 8.230 nan 0.000 0.449 150 E N 2.616 122.854 120.200 0.063 0.000 2.383 150 E HA -0.051 4.298 4.350 -0.000 0.000 0.264 150 E C 0.886 177.513 176.600 0.045 0.000 1.050 150 E CA -0.387 56.039 56.400 0.044 0.000 0.896 150 E CB 1.028 30.755 29.700 0.045 0.000 0.982 150 E HN 0.481 nan 8.360 nan 0.000 0.424 151 L N 2.633 123.867 121.223 0.019 0.000 2.447 151 L HA -0.198 4.142 4.340 -0.000 0.000 0.225 151 L C 1.173 178.056 176.870 0.022 0.000 1.148 151 L CA 1.744 56.591 54.840 0.012 0.000 0.808 151 L CB -0.193 41.862 42.059 -0.007 0.000 0.928 151 L HN 0.459 nan 8.230 nan 0.000 0.448 152 Q N -1.609 118.206 119.800 0.026 0.000 2.246 152 Q HA 0.097 4.436 4.340 -0.000 0.000 0.202 152 Q C 0.750 176.762 176.000 0.020 0.000 0.883 152 Q CA 0.316 56.126 55.803 0.012 0.000 0.952 152 Q CB 0.083 28.819 28.738 -0.004 0.000 1.078 152 Q HN 0.388 nan 8.270 nan 0.000 0.493 153 D N -0.402 120.051 120.400 0.089 0.000 2.423 153 D HA -0.002 4.638 4.640 -0.000 0.000 0.208 153 D C 0.049 176.521 176.300 0.286 0.000 1.068 153 D CA 0.148 54.265 54.000 0.196 0.000 0.860 153 D CB 0.267 41.309 40.800 0.403 0.000 0.992 153 D HN 0.094 nan 8.370 nan 0.000 0.504 154 S N 0.782 116.578 115.700 0.160 0.000 2.711 154 S HA 0.373 4.843 4.470 -0.000 0.000 0.335 154 S C 0.371 175.036 174.600 0.108 0.000 1.175 154 S CA 0.307 58.581 58.200 0.123 0.000 1.372 154 S CB -0.640 62.587 63.200 0.045 0.000 1.337 154 S HN 0.384 nan 8.310 nan 0.000 0.572 155 G N 2.933 111.842 108.800 0.183 0.000 2.335 155 G HA2 0.299 4.259 3.960 -0.000 0.000 0.291 155 G HA3 0.299 4.259 3.960 -0.000 0.000 0.291 155 G C -1.014 174.016 174.900 0.216 0.000 1.261 155 G CA -0.679 44.494 45.100 0.122 0.000 0.871 155 G HN 0.416 nan 8.290 nan 0.000 0.491 156 T N 1.068 115.693 114.554 0.118 0.000 2.779 156 T HA 0.377 4.727 4.350 -0.000 0.000 0.296 156 T C -1.027 173.765 174.700 0.154 0.000 0.938 156 T CA 0.599 62.788 62.100 0.148 0.000 1.119 156 T CB 0.271 69.181 68.868 0.069 0.000 0.891 156 T HN 0.325 nan 8.240 nan 0.000 0.526 157 W N 2.339 123.644 121.300 0.008 0.000 2.349 157 W HA 0.339 4.999 4.660 -0.000 0.000 0.309 157 W C 0.332 176.868 176.519 0.027 0.000 1.083 157 W CA -0.728 56.624 57.345 0.012 0.000 1.224 157 W CB 0.813 30.278 29.460 0.008 0.000 1.256 157 W HN 0.411 nan 8.180 nan 0.000 0.461 158 T N 4.322 118.965 114.554 0.148 0.000 2.875 158 T HA 0.240 4.590 4.350 -0.000 0.000 0.307 158 T C 0.375 175.164 174.700 0.149 0.000 1.013 158 T CA -0.348 61.821 62.100 0.116 0.000 0.970 158 T CB -0.418 68.470 68.868 0.033 0.000 0.986 158 T HN 0.314 nan 8.240 nan 0.000 0.536 159 c N 2.536 121.255 118.600 0.198 0.000 2.574 159 c HA 0.798 5.368 4.570 -0.000 0.000 0.335 159 c C 0.999 175.180 174.090 0.152 0.000 1.493 159 c CA -0.488 55.953 56.329 0.187 0.000 2.217 159 c CB 0.690 43.322 42.510 0.204 0.000 2.056 159 c HN 0.773 nan 8.230 nan 0.000 0.607 160 T N -0.260 114.372 114.554 0.130 0.000 3.087 160 T HA 0.380 4.730 4.350 -0.000 0.000 0.351 160 T C -1.505 173.228 174.700 0.056 0.000 1.520 160 T CA -0.357 61.801 62.100 0.096 0.000 1.111 160 T CB 1.297 70.197 68.868 0.053 0.000 1.353 160 T HN 0.390 nan 8.240 nan 0.000 0.481 161 V N 3.545 123.480 119.914 0.035 0.000 2.289 161 V HA 0.399 4.519 4.120 -0.000 0.000 0.272 161 V C -0.057 175.965 176.094 -0.120 0.000 1.026 161 V CA -0.680 61.557 62.300 -0.105 0.000 0.807 161 V CB 0.876 32.582 31.823 -0.195 0.000 1.044 161 V HN 0.730 nan 8.190 nan 0.000 0.443 162 L N 4.031 125.197 121.223 -0.095 0.000 2.410 162 L HA 0.489 4.829 4.340 -0.000 0.000 0.273 162 L C 0.070 176.899 176.870 -0.067 0.000 1.152 162 L CA 0.337 55.146 54.840 -0.051 0.000 0.855 162 L CB 1.021 43.064 42.059 -0.028 0.000 1.129 162 L HN 0.677 nan 8.230 nan 0.000 0.463 163 Q N 3.770 123.572 119.800 0.003 0.000 2.605 163 Q HA 0.221 4.561 4.340 -0.000 0.000 0.228 163 Q C -1.206 174.847 176.000 0.087 0.000 0.805 163 Q CA -0.685 55.153 55.803 0.058 0.000 0.894 163 Q CB 0.729 29.555 28.738 0.147 0.000 1.469 163 Q HN 0.583 nan 8.270 nan 0.000 0.445 164 N N 4.230 122.970 118.700 0.066 0.000 2.568 164 N HA -0.209 4.531 4.740 -0.000 0.000 0.277 164 N C -0.666 174.877 175.510 0.054 0.000 1.200 164 N CA 1.186 54.273 53.050 0.061 0.000 0.702 164 N CB -0.427 38.105 38.487 0.076 0.000 0.889 164 N HN 0.787 nan 8.380 nan 0.000 0.546 165 Q N -4.035 115.789 119.800 0.040 0.000 2.264 165 Q HA -0.282 4.058 4.340 -0.000 0.000 0.207 165 Q C -0.149 175.874 176.000 0.038 0.000 0.702 165 Q CA 1.846 57.670 55.803 0.034 0.000 1.411 165 Q CB -0.735 28.023 28.738 0.033 0.000 1.717 165 Q HN 0.719 nan 8.270 nan 0.000 0.683 166 K N 0.672 121.102 120.400 0.051 0.000 2.306 166 K HA 0.650 4.970 4.320 -0.000 0.000 0.236 166 K C -0.160 176.472 176.600 0.055 0.000 1.013 166 K CA -0.533 55.789 56.287 0.058 0.000 0.857 166 K CB 1.229 33.779 32.500 0.083 0.000 1.214 166 K HN 0.054 nan 8.250 nan 0.000 0.449 167 K N -1.175 119.260 120.400 0.057 0.000 2.625 167 K HA 0.541 4.861 4.320 -0.000 0.000 0.284 167 K C -1.422 175.212 176.600 0.057 0.000 0.984 167 K CA -0.934 55.383 56.287 0.049 0.000 0.865 167 K CB 0.997 33.513 32.500 0.027 0.000 1.468 167 K HN 0.323 nan 8.250 nan 0.000 0.407 168 V N -2.405 117.549 119.914 0.067 0.000 2.623 168 V HA 0.470 4.590 4.120 -0.000 0.000 0.304 168 V C 0.015 176.118 176.094 0.015 0.000 1.054 168 V CA -0.906 61.411 62.300 0.029 0.000 0.882 168 V CB 1.632 33.483 31.823 0.046 0.000 1.002 168 V HN 0.948 nan 8.190 nan 0.000 0.424 169 E N 2.670 122.842 120.200 -0.047 0.000 2.408 169 E HA 0.361 4.711 4.350 -0.000 0.000 0.259 169 E C -1.310 175.232 176.600 -0.097 0.000 1.110 169 E CA -0.236 56.156 56.400 -0.014 0.000 0.929 169 E CB 0.741 30.426 29.700 -0.026 0.000 0.971 169 E HN 0.706 nan 8.360 nan 0.000 0.438 170 F N 2.009 121.987 119.950 0.048 0.000 2.632 170 F HA 0.221 4.748 4.527 -0.000 0.000 0.378 170 F C -0.507 175.329 175.800 0.061 0.000 1.478 170 F CA -0.574 57.457 58.000 0.052 0.000 1.089 170 F CB 0.615 39.644 39.000 0.049 0.000 1.917 170 F HN 0.313 nan 8.300 nan 0.000 0.538 171 K N 2.162 122.679 120.400 0.195 0.000 2.504 171 K HA 0.139 4.459 4.320 -0.000 0.000 0.278 171 K C -0.319 176.387 176.600 0.176 0.000 1.025 171 K CA 0.641 57.027 56.287 0.166 0.000 1.093 171 K CB 0.569 33.130 32.500 0.101 0.000 0.873 171 K HN 0.167 nan 8.250 nan 0.000 0.483 172 I N 3.140 123.819 120.570 0.181 0.000 2.582 172 I HA 0.178 4.348 4.170 -0.000 0.000 0.292 172 I C -0.276 175.920 176.117 0.130 0.000 1.066 172 I CA -0.780 60.595 61.300 0.126 0.000 1.053 172 I CB 1.944 39.981 38.000 0.062 0.000 1.241 172 I HN 0.497 nan 8.210 nan 0.000 0.421 173 D N 6.057 126.502 120.400 0.075 0.000 2.225 173 D HA 0.478 5.118 4.640 -0.000 0.000 0.248 173 D C -0.189 176.122 176.300 0.019 0.000 1.096 173 D CA -0.087 53.951 54.000 0.063 0.000 0.863 173 D CB 2.217 43.032 40.800 0.025 0.000 1.156 173 D HN 0.116 nan 8.370 nan 0.000 0.450 174 I N 1.606 122.210 120.570 0.057 0.000 2.608 174 I HA 0.356 4.526 4.170 -0.000 0.000 0.295 174 I C -0.251 175.867 176.117 0.002 0.000 1.049 174 I CA -0.928 60.370 61.300 -0.002 0.000 1.063 174 I CB 2.013 40.004 38.000 -0.015 0.000 1.248 174 I HN 0.014 nan 8.210 nan 0.000 0.424 175 V N 5.816 125.696 119.914 -0.056 0.000 2.524 175 V HA 0.371 4.491 4.120 -0.000 0.000 0.297 175 V C -0.287 175.785 176.094 -0.036 0.000 1.035 175 V CA -0.691 61.568 62.300 -0.068 0.000 0.867 175 V CB 2.361 34.069 31.823 -0.191 0.000 1.004 175 V HN 0.427 nan 8.190 nan 0.000 0.426 176 V N 6.575 126.483 119.914 -0.011 0.000 2.350 176 V HA 0.474 4.594 4.120 -0.000 0.000 0.276 176 V C 0.034 176.110 176.094 -0.029 0.000 1.028 176 V CA -0.324 61.967 62.300 -0.014 0.000 0.860 176 V CB 1.176 33.000 31.823 0.002 0.000 0.990 176 V HN 0.588 nan 8.190 nan 0.000 0.453 177 L N 3.880 125.078 121.223 -0.041 0.000 2.544 177 L HA 1.018 5.358 4.340 -0.000 0.000 0.256 177 L C 0.419 177.212 176.870 -0.130 0.000 1.097 177 L CA 0.168 54.974 54.840 -0.057 0.000 0.812 177 L CB 1.142 43.183 42.059 -0.030 0.000 1.440 177 L HN 0.903 nan 8.230 nan 0.000 0.496 178 A N -0.857 121.862 122.820 -0.168 0.000 2.452 178 A HA 0.542 4.862 4.320 -0.000 0.000 0.294 178 A C -1.798 175.649 177.584 -0.228 0.000 1.010 178 A CA -0.656 51.165 52.037 -0.360 0.000 0.613 178 A CB 0.200 19.038 19.000 -0.270 0.000 1.363 178 A HN 0.494 nan 8.150 nan 0.000 0.463 179 F N -0.339 119.620 119.950 0.015 0.000 2.434 179 F HA 0.695 5.221 4.527 -0.000 0.000 0.316 179 F C 0.540 176.346 175.800 0.011 0.000 1.222 179 F CA -1.490 56.518 58.000 0.013 0.000 1.207 179 F CB 0.346 39.353 39.000 0.011 0.000 1.466 179 F HN 0.539 nan 8.300 nan 0.000 0.545 180 Q N 2.472 122.392 119.800 0.200 0.000 2.499 180 Q HA -0.178 4.162 4.340 -0.000 0.000 0.262 180 Q C -0.866 175.227 176.000 0.154 0.000 1.328 180 Q CA 0.940 56.826 55.803 0.138 0.000 0.794 180 Q CB -0.061 28.742 28.738 0.108 0.000 0.888 180 Q HN 0.819 nan 8.270 nan 0.000 0.305 181 K N 0.000 120.465 120.400 0.108 0.000 2.780 181 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 181 K CA 0.000 56.345 56.287 0.097 0.000 0.838 181 K CB 0.000 32.580 32.500 0.133 0.000 1.064 181 K HN 0.000 nan 8.250 nan 0.000 0.543