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 1l8b_1_A DATA FIRST_RESID 36 DATA SEQUENCE KHPLQNRWAL WFFKNDKSKT WQANLRLISK FDTVEDFWAL YNHIQLSSNL DATA SEQUENCE MPGCDYSLFK DGIEPMWEDE KNKRGGRWLI TLNKQQRRSD LDRFWLETLL DATA SEQUENCE CLIGESFDDY SDDVCGAVVN VRAKGDKIAI WTTECENRDA VTHIGRVYKE DATA SEQUENCE RLGLPPKIVI GYQSHADTAT KXXXXXKNRF VV 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 36 K HA 0.000 nan 4.320 nan 0.000 0.191 36 K C 0.000 176.626 176.600 0.043 0.000 0.988 36 K CA 0.000 56.355 56.287 0.114 0.000 0.838 36 K CB 0.000 32.584 32.500 0.140 0.000 1.064 37 H N 1.755 120.877 119.070 0.086 0.000 2.652 37 H HA 0.227 4.806 4.556 0.037 0.000 0.298 37 H C -2.266 173.121 175.328 0.098 0.000 1.076 37 H CA -1.543 54.555 56.048 0.084 0.000 1.360 37 H CB 0.377 30.190 29.762 0.085 0.000 1.421 37 H HN 0.153 nan 8.280 nan 0.000 0.464 38 P HA 0.092 nan 4.420 nan 0.000 0.274 38 P C -0.399 176.991 177.300 0.150 0.000 1.237 38 P CA -0.343 62.842 63.100 0.141 0.000 0.793 38 P CB 1.605 33.358 31.700 0.088 0.000 0.977 39 L N 1.594 122.914 121.223 0.162 0.000 2.358 39 L HA 0.284 4.646 4.340 0.038 0.000 0.268 39 L C 2.085 179.036 176.870 0.135 0.000 1.032 39 L CA -0.615 54.327 54.840 0.170 0.000 0.805 39 L CB 0.598 42.813 42.059 0.261 0.000 1.253 39 L HN 0.365 nan 8.230 nan 0.000 0.452 40 Q N 0.297 120.178 119.800 0.134 0.000 2.369 40 Q HA -0.011 4.351 4.340 0.038 0.000 0.206 40 Q C -0.395 175.633 176.000 0.046 0.000 0.963 40 Q CA 0.932 56.788 55.803 0.087 0.000 0.894 40 Q CB 0.179 28.969 28.738 0.086 0.000 0.965 40 Q HN 0.558 nan 8.270 nan 0.000 0.475 41 N N -0.445 118.293 118.700 0.064 0.000 2.357 41 N HA 0.276 5.039 4.740 0.038 0.000 0.284 41 N C -1.377 173.974 175.510 -0.264 0.000 1.236 41 N CA -0.720 52.218 53.050 -0.187 0.000 0.774 41 N CB 1.873 40.066 38.487 -0.489 0.000 1.534 41 N HN -0.098 nan 8.380 nan 0.000 0.478 42 R N 0.993 121.256 120.500 -0.395 0.000 2.368 42 R HA 0.429 4.791 4.340 0.038 0.000 0.302 42 R C -1.388 174.558 176.300 -0.589 0.000 1.002 42 R CA -0.334 55.577 56.100 -0.314 0.000 0.929 42 R CB 0.653 30.845 30.300 -0.182 0.000 1.073 42 R HN 0.531 nan 8.270 nan 0.000 0.464 43 W N 2.232 123.252 121.300 -0.468 0.000 2.799 43 W HA 0.661 5.343 4.660 0.035 0.000 0.349 43 W C -0.734 175.525 176.519 -0.433 0.000 1.100 43 W CA -0.662 56.399 57.345 -0.473 0.000 1.174 43 W CB 2.053 31.112 29.460 -0.669 0.000 1.427 43 W HN 0.618 nan 8.180 nan 0.000 0.547 44 A N 2.308 125.216 122.820 0.147 0.000 2.356 44 A HA 0.740 5.083 4.320 0.038 0.000 0.310 44 A C -1.990 175.780 177.584 0.310 0.000 1.075 44 A CA -0.764 51.351 52.037 0.131 0.000 0.746 44 A CB 1.169 20.233 19.000 0.106 0.000 1.221 44 A HN 0.676 nan 8.150 nan 0.000 0.443 45 L N 2.150 123.500 121.223 0.211 0.000 2.275 45 L HA 0.824 5.186 4.340 0.038 0.000 0.288 45 L C -1.367 175.615 176.870 0.186 0.000 1.046 45 L CA -0.190 54.846 54.840 0.327 0.000 0.805 45 L CB 0.366 42.593 42.059 0.281 0.000 1.193 45 L HN 0.693 nan 8.230 nan 0.000 0.426 46 W N 4.622 126.094 121.300 0.287 0.000 2.706 46 W HA 0.569 5.230 4.660 0.003 0.000 0.346 46 W C -0.925 175.826 176.519 0.388 0.000 1.071 46 W CA -0.364 57.130 57.345 0.249 0.000 1.206 46 W CB 1.358 30.891 29.460 0.122 0.000 1.413 46 W HN 0.359 nan 8.180 nan 0.000 0.542 47 F N 2.781 122.974 119.950 0.406 0.000 2.551 47 F HA 0.690 5.237 4.527 0.035 0.000 0.316 47 F C -1.710 174.206 175.800 0.194 0.000 1.089 47 F CA -2.136 56.042 58.000 0.296 0.000 0.915 47 F CB 1.164 40.289 39.000 0.209 0.000 1.186 47 F HN 0.176 nan 8.300 nan 0.000 0.456 48 F N 5.482 124.824 119.950 -1.013 0.000 2.556 48 F HA 0.600 5.142 4.527 0.026 0.000 0.314 48 F C -1.606 173.512 175.800 -1.137 0.000 1.106 48 F CA -0.693 56.792 58.000 -0.859 0.000 0.911 48 F CB 1.387 40.047 39.000 -0.565 0.000 1.190 48 F HN 0.454 nan 8.300 nan 0.000 0.448 49 K N 4.532 124.034 120.400 -1.496 0.000 2.502 49 K HA 0.327 4.669 4.320 0.038 0.000 0.254 49 K C -1.412 174.566 176.600 -1.037 0.000 0.947 49 K CA -0.606 55.121 56.287 -0.933 0.000 0.834 49 K CB 1.020 33.265 32.500 -0.426 0.000 1.112 49 K HN 0.632 nan 8.250 nan 0.000 0.427 50 N N 2.870 121.235 118.700 -0.558 0.000 2.468 50 N HA -0.004 4.758 4.740 0.038 0.000 0.265 50 N C -0.229 175.158 175.510 -0.205 0.000 1.199 50 N CA 0.600 53.493 53.050 -0.261 0.000 0.928 50 N CB 0.828 39.349 38.487 0.056 0.000 1.059 50 N HN 0.766 nan 8.380 nan 0.000 0.467 51 D N 3.101 123.395 120.400 -0.177 0.000 2.766 51 D HA 0.028 4.690 4.640 0.038 0.000 0.284 51 D C 0.971 177.245 176.300 -0.042 0.000 1.050 51 D CA 1.500 55.432 54.000 -0.113 0.000 0.945 51 D CB 0.217 40.934 40.800 -0.140 0.000 1.272 51 D HN 0.580 nan 8.370 nan 0.000 0.482 52 K N -0.304 120.089 120.400 -0.012 0.000 3.714 52 K HA -0.228 4.114 4.320 0.038 0.000 0.437 52 K C 1.486 178.094 176.600 0.013 0.000 0.384 52 K CA 1.982 58.281 56.287 0.020 0.000 1.920 52 K CB -3.043 29.467 32.500 0.018 0.000 0.677 52 K HN 0.496 nan 8.250 nan 0.000 0.463 53 S N 1.203 116.900 115.700 -0.006 0.000 2.701 53 S HA 0.319 4.812 4.470 0.038 0.000 0.220 53 S C 0.523 175.119 174.600 -0.008 0.000 0.954 53 S CA 0.595 58.793 58.200 -0.004 0.000 0.936 53 S CB 0.038 63.232 63.200 -0.011 0.000 0.777 53 S HN 0.642 nan 8.310 nan 0.000 0.518 54 K N 0.651 121.045 120.400 -0.010 0.000 2.443 54 K HA 0.412 4.755 4.320 0.038 0.000 0.251 54 K C -0.478 176.135 176.600 0.021 0.000 0.972 54 K CA -0.481 55.797 56.287 -0.014 0.000 0.833 54 K CB 1.524 33.986 32.500 -0.062 0.000 1.317 54 K HN 0.127 nan 8.250 nan 0.000 0.441 55 T N -0.079 114.498 114.554 0.039 0.000 2.868 55 T HA 0.061 4.433 4.350 0.038 0.000 0.292 55 T C 1.075 175.859 174.700 0.140 0.000 1.028 55 T CA -0.087 62.072 62.100 0.098 0.000 1.059 55 T CB 0.262 69.185 68.868 0.093 0.000 0.991 55 T HN 0.567 nan 8.240 nan 0.000 0.531 56 W N 2.282 123.610 121.300 0.046 0.000 2.317 56 W HA -0.189 4.491 4.660 0.034 0.000 0.318 56 W C 2.443 179.030 176.519 0.113 0.000 1.227 56 W CA 1.628 59.038 57.345 0.108 0.000 1.269 56 W CB -0.201 29.257 29.460 -0.003 0.000 1.155 56 W HN 0.831 nan 8.180 nan 0.000 0.484 57 Q N -0.525 119.446 119.800 0.285 0.000 2.135 57 Q HA -0.207 4.155 4.340 0.038 0.000 0.204 57 Q C 2.282 178.239 176.000 -0.072 0.000 0.981 57 Q CA 1.676 57.529 55.803 0.083 0.000 0.856 57 Q CB -0.648 28.190 28.738 0.167 0.000 0.902 57 Q HN 0.400 nan 8.270 nan 0.000 0.425 58 A N 0.916 123.712 122.820 -0.040 0.000 2.172 58 A HA -0.102 4.240 4.320 0.038 0.000 0.216 58 A C 1.405 178.900 177.584 -0.148 0.000 1.154 58 A CA 0.828 52.828 52.037 -0.063 0.000 0.701 58 A CB -0.075 18.906 19.000 -0.032 0.000 0.789 58 A HN 0.271 nan 8.150 nan 0.000 0.465 59 N N -0.714 117.822 118.700 -0.274 0.000 2.336 59 N HA 0.092 4.854 4.740 0.038 0.000 0.189 59 N C -0.146 175.075 175.510 -0.480 0.000 1.113 59 N CA 0.040 52.797 53.050 -0.489 0.000 0.858 59 N CB 0.116 38.076 38.487 -0.878 0.000 0.970 59 N HN 0.399 nan 8.380 nan 0.000 0.471 60 L N 1.342 122.397 121.223 -0.280 0.000 2.326 60 L HA 0.316 4.679 4.340 0.038 0.000 0.278 60 L C -0.028 176.898 176.870 0.094 0.000 1.092 60 L CA -0.167 54.612 54.840 -0.101 0.000 0.810 60 L CB 0.646 42.593 42.059 -0.188 0.000 1.153 60 L HN -0.134 nan 8.230 nan 0.000 0.439 61 R N 3.988 124.625 120.500 0.227 0.000 2.532 61 R HA 0.511 4.874 4.340 0.038 0.000 0.297 61 R C -1.748 174.661 176.300 0.182 0.000 0.984 61 R CA -0.667 55.558 56.100 0.207 0.000 0.884 61 R CB 1.130 31.535 30.300 0.176 0.000 1.182 61 R HN 0.590 nan 8.270 nan 0.000 0.442 62 L N 6.075 127.207 121.223 -0.151 0.000 2.361 62 L HA 0.257 4.620 4.340 0.038 0.000 0.278 62 L C 0.044 176.745 176.870 -0.281 0.000 1.113 62 L CA 0.346 54.784 54.840 -0.669 0.000 0.849 62 L CB 0.519 41.984 42.059 -0.990 0.000 1.155 62 L HN 0.780 nan 8.230 nan 0.000 0.452 63 I N 2.289 122.745 120.570 -0.190 0.000 2.685 63 I HA 0.209 4.402 4.170 0.038 0.000 0.251 63 I C 0.895 176.978 176.117 -0.056 0.000 1.102 63 I CA 0.686 61.956 61.300 -0.051 0.000 1.442 63 I CB -0.565 37.473 38.000 0.062 0.000 1.194 63 I HN 0.718 nan 8.210 nan 0.000 0.448 64 S N -0.493 115.177 115.700 -0.050 0.000 2.595 64 S HA 0.503 4.996 4.470 0.038 0.000 0.270 64 S C -1.405 173.230 174.600 0.057 0.000 1.145 64 S CA -0.719 57.491 58.200 0.017 0.000 0.825 64 S CB 1.671 64.920 63.200 0.083 0.000 1.107 64 S HN 0.106 nan 8.310 nan 0.000 0.461 65 K N 1.117 121.571 120.400 0.091 0.000 2.435 65 K HA 0.766 5.109 4.320 0.038 0.000 0.251 65 K C -1.517 175.207 176.600 0.206 0.000 0.954 65 K CA -0.675 55.651 56.287 0.065 0.000 0.820 65 K CB 1.788 34.278 32.500 -0.017 0.000 1.292 65 K HN 0.545 nan 8.250 nan 0.000 0.436 66 F N -0.881 119.152 119.950 0.138 0.000 2.654 66 F HA 0.447 4.997 4.527 0.038 0.000 0.308 66 F C -1.090 174.821 175.800 0.184 0.000 1.108 66 F CA -1.084 57.004 58.000 0.147 0.000 0.957 66 F CB 1.370 40.467 39.000 0.162 0.000 1.309 66 F HN 0.531 nan 8.300 nan 0.000 0.446 67 D N -1.249 119.347 120.400 0.326 0.000 2.672 67 D HA 0.287 4.950 4.640 0.038 0.000 0.287 67 D C -0.538 175.925 176.300 0.271 0.000 1.559 67 D CA -0.098 54.042 54.000 0.234 0.000 0.796 67 D CB 0.737 41.597 40.800 0.100 0.000 1.181 67 D HN 0.552 nan 8.370 nan 0.000 0.458 68 T N -0.567 114.201 114.554 0.356 0.000 2.903 68 T HA 0.275 4.648 4.350 0.038 0.000 0.299 68 T C 1.114 175.984 174.700 0.282 0.000 1.093 68 T CA -0.589 61.676 62.100 0.275 0.000 1.002 68 T CB 2.386 71.387 68.868 0.223 0.000 1.127 68 T HN -0.205 nan 8.240 nan 0.000 0.488 69 V N 2.064 122.124 119.914 0.244 0.000 2.295 69 V HA -0.129 4.013 4.120 0.038 0.000 0.246 69 V C 2.281 178.554 176.094 0.298 0.000 1.049 69 V CA 1.893 64.332 62.300 0.232 0.000 1.024 69 V CB -0.539 31.416 31.823 0.219 0.000 0.648 69 V HN 0.811 nan 8.190 nan 0.000 0.447 70 E N 0.257 120.620 120.200 0.271 0.000 2.085 70 E HA -0.207 4.165 4.350 0.038 0.000 0.194 70 E C 1.975 178.688 176.600 0.188 0.000 0.994 70 E CA 1.520 58.068 56.400 0.247 0.000 0.801 70 E CB -0.346 29.469 29.700 0.192 0.000 0.743 70 E HN 0.588 nan 8.360 nan 0.000 0.453 71 D N -0.512 119.983 120.400 0.159 0.000 2.178 71 D HA -0.122 4.541 4.640 0.038 0.000 0.202 71 D C 1.700 177.930 176.300 -0.117 0.000 0.974 71 D CA 0.524 54.582 54.000 0.097 0.000 0.841 71 D CB -0.211 40.708 40.800 0.198 0.000 0.953 71 D HN 0.156 nan 8.370 nan 0.000 0.478 72 F N 0.289 119.993 119.950 -0.411 0.000 2.075 72 F HA -0.167 4.382 4.527 0.036 0.000 0.297 72 F C 1.978 177.433 175.800 -0.575 0.000 1.113 72 F CA 1.434 58.838 58.000 -0.994 0.000 1.218 72 F CB -0.707 37.682 39.000 -1.019 0.000 0.984 72 F HN -0.072 nan 8.300 nan 0.000 0.472 73 W N 0.418 121.506 121.300 -0.353 0.000 2.374 73 W HA -0.064 4.620 4.660 0.040 0.000 0.288 73 W C 2.606 178.978 176.519 -0.244 0.000 1.218 73 W CA 1.309 58.446 57.345 -0.346 0.000 1.245 73 W CB -0.765 28.648 29.460 -0.078 0.000 1.126 73 W HN 0.143 nan 8.180 nan 0.000 0.545 74 A N -0.065 122.787 122.820 0.054 0.000 1.933 74 A HA -0.174 4.169 4.320 0.038 0.000 0.218 74 A C 1.872 179.500 177.584 0.073 0.000 1.175 74 A CA 1.600 53.707 52.037 0.116 0.000 0.628 74 A CB -0.809 18.248 19.000 0.094 0.000 0.814 74 A HN 0.291 nan 8.150 nan 0.000 0.444 75 L N -1.967 119.173 121.223 -0.139 0.000 2.023 75 L HA -0.046 4.317 4.340 0.038 0.000 0.205 75 L C 2.289 179.031 176.870 -0.213 0.000 1.073 75 L CA 2.221 56.961 54.840 -0.167 0.000 0.745 75 L CB -0.970 40.926 42.059 -0.271 0.000 0.900 75 L HN 0.465 nan 8.230 nan 0.000 0.435 76 Y N 0.751 120.723 120.300 -0.546 0.000 2.207 76 Y HA -0.271 4.301 4.550 0.037 0.000 0.287 76 Y C 2.220 177.982 175.900 -0.230 0.000 1.156 76 Y CA 2.321 60.144 58.100 -0.462 0.000 1.182 76 Y CB -0.518 37.471 38.460 -0.785 0.000 0.979 76 Y HN 0.433 nan 8.280 nan 0.000 0.521 77 N N -1.653 116.928 118.700 -0.199 0.000 2.512 77 N HA -0.102 4.661 4.740 0.038 0.000 0.183 77 N C 0.056 175.176 175.510 -0.651 0.000 1.073 77 N CA 0.777 53.596 53.050 -0.386 0.000 0.911 77 N CB -0.069 38.176 38.487 -0.402 0.000 0.964 77 N HN 0.480 nan 8.380 nan 0.000 0.447 78 H N -0.814 118.177 119.070 -0.132 0.000 2.649 78 H HA 0.381 4.959 4.556 0.037 0.000 0.258 78 H C -0.793 174.470 175.328 -0.108 0.000 1.165 78 H CA -0.215 55.772 56.048 -0.102 0.000 1.006 78 H CB 1.002 30.723 29.762 -0.068 0.000 1.743 78 H HN 0.072 nan 8.280 nan 0.000 0.609 79 I N 0.885 121.402 120.570 -0.088 0.000 2.785 79 I HA 0.224 4.417 4.170 0.038 0.000 0.302 79 I C -0.588 175.493 176.117 -0.060 0.000 1.069 79 I CA -0.983 60.281 61.300 -0.059 0.000 1.045 79 I CB 1.877 39.836 38.000 -0.070 0.000 1.236 79 I HN 0.084 nan 8.210 nan 0.000 0.429 80 Q N 4.907 124.722 119.800 0.025 0.000 2.333 80 Q HA 0.155 4.517 4.340 0.038 0.000 0.299 80 Q C -0.910 175.168 176.000 0.131 0.000 1.067 80 Q CA 0.230 56.064 55.803 0.053 0.000 0.943 80 Q CB 0.615 29.383 28.738 0.050 0.000 1.233 80 Q HN 0.475 nan 8.270 nan 0.000 0.401 81 L N 1.320 122.586 121.223 0.072 0.000 2.452 81 L HA -0.019 4.344 4.340 0.038 0.000 0.267 81 L C 1.520 178.504 176.870 0.190 0.000 1.188 81 L CA -0.105 54.810 54.840 0.125 0.000 0.821 81 L CB 0.681 42.783 42.059 0.072 0.000 1.102 81 L HN 0.752 nan 8.230 nan 0.000 0.470 82 S N 0.207 116.056 115.700 0.248 0.000 2.383 82 S HA -0.182 4.311 4.470 0.038 0.000 0.229 82 S C 1.883 176.508 174.600 0.041 0.000 1.030 82 S CA 1.663 59.931 58.200 0.114 0.000 1.002 82 S CB -0.178 63.032 63.200 0.017 0.000 0.829 82 S HN 0.893 nan 8.310 nan 0.000 0.467 83 S N 1.649 117.391 115.700 0.071 0.000 2.507 83 S HA 0.064 4.557 4.470 0.038 0.000 0.235 83 S C 1.125 175.740 174.600 0.026 0.000 0.988 83 S CA 0.565 58.791 58.200 0.044 0.000 0.944 83 S CB -0.208 63.023 63.200 0.051 0.000 0.762 83 S HN 0.388 nan 8.310 nan 0.000 0.526 84 N N 0.748 119.464 118.700 0.027 0.000 2.205 84 N HA 0.354 5.116 4.740 0.038 0.000 0.201 84 N C -0.186 175.323 175.510 -0.001 0.000 1.128 84 N CA -0.015 53.043 53.050 0.013 0.000 0.867 84 N CB 0.229 38.725 38.487 0.015 0.000 0.996 84 N HN 0.436 nan 8.380 nan 0.000 0.503 85 L N 0.953 122.166 121.223 -0.016 0.000 2.436 85 L HA 0.277 4.639 4.340 0.038 0.000 0.265 85 L C 0.871 177.735 176.870 -0.009 0.000 1.168 85 L CA -0.183 54.639 54.840 -0.031 0.000 0.815 85 L CB 0.634 42.635 42.059 -0.096 0.000 1.109 85 L HN -0.128 nan 8.230 nan 0.000 0.462 86 M N 2.303 121.910 119.600 0.010 0.000 2.242 86 M HA 0.232 4.735 4.480 0.038 0.000 0.344 86 M C -2.148 174.156 176.300 0.007 0.000 1.140 86 M CA -1.524 53.783 55.300 0.011 0.000 1.160 86 M CB 0.407 33.018 32.600 0.019 0.000 1.491 86 M HN 0.221 nan 8.290 nan 0.000 0.459 87 P HA 0.067 nan 4.420 nan 0.000 0.264 87 P C 0.486 177.796 177.300 0.017 0.000 1.193 87 P CA 0.847 63.955 63.100 0.013 0.000 0.763 87 P CB 0.473 32.182 31.700 0.016 0.000 0.810 88 G N 1.128 109.944 108.800 0.028 0.000 2.184 88 G HA2 -0.177 3.805 3.960 0.038 0.000 0.206 88 G HA3 -0.177 3.805 3.960 0.038 0.000 0.206 88 G C 0.096 175.032 174.900 0.060 0.000 0.995 88 G CA -0.339 44.794 45.100 0.055 0.000 0.651 88 G HN 0.633 nan 8.290 nan 0.000 0.511 89 C N 1.093 120.391 119.300 -0.003 0.000 2.486 89 C HA 0.903 5.385 4.460 0.038 0.000 0.348 89 C C -0.429 174.501 174.990 -0.099 0.000 1.203 89 C CA -0.745 58.211 59.018 -0.104 0.000 1.911 89 C CB 1.637 29.302 27.740 -0.124 0.000 2.340 89 C HN 0.490 nan 8.230 nan 0.000 0.511 90 D N -0.801 119.486 120.400 -0.187 0.000 2.596 90 D HA 0.406 5.068 4.640 0.038 0.000 0.234 90 D C -1.504 174.753 176.300 -0.071 0.000 1.181 90 D CA -0.182 53.741 54.000 -0.127 0.000 0.856 90 D CB 1.340 42.096 40.800 -0.073 0.000 1.498 90 D HN 0.576 nan 8.370 nan 0.000 0.446 91 Y N -0.082 120.216 120.300 -0.004 0.000 2.446 91 Y HA 0.471 5.041 4.550 0.034 0.000 0.345 91 Y C -0.148 175.869 175.900 0.195 0.000 0.984 91 Y CA -0.602 57.592 58.100 0.158 0.000 1.058 91 Y CB 2.284 40.802 38.460 0.097 0.000 1.220 91 Y HN 0.148 nan 8.280 nan 0.000 0.455 92 S N 3.467 119.517 115.700 0.584 0.000 2.547 92 S HA 0.462 4.955 4.470 0.038 0.000 0.281 92 S C -1.783 173.261 174.600 0.740 0.000 1.118 92 S CA -0.619 57.928 58.200 0.579 0.000 0.947 92 S CB 1.903 65.269 63.200 0.276 0.000 1.053 92 S HN 0.479 nan 8.310 nan 0.000 0.482 93 L N 3.795 125.444 121.223 0.710 0.000 2.316 93 L HA 0.728 5.091 4.340 0.038 0.000 0.280 93 L C -1.924 175.275 176.870 0.548 0.000 1.006 93 L CA -0.106 55.082 54.840 0.580 0.000 0.836 93 L CB 0.175 42.406 42.059 0.287 0.000 1.221 93 L HN 0.554 nan 8.230 nan 0.000 0.418 94 F N 2.750 122.979 119.950 0.465 0.000 2.577 94 F HA 0.529 5.087 4.527 0.052 0.000 0.318 94 F C 0.327 176.311 175.800 0.306 0.000 1.065 94 F CA -0.931 57.298 58.000 0.382 0.000 0.929 94 F CB 1.713 40.813 39.000 0.166 0.000 1.237 94 F HN 0.255 nan 8.300 nan 0.000 0.468 95 K N 0.978 121.439 120.400 0.101 0.000 2.485 95 K HA -0.011 4.331 4.320 0.038 0.000 0.277 95 K C -0.632 175.919 176.600 -0.083 0.000 0.990 95 K CA -0.005 56.034 56.287 -0.412 0.000 0.994 95 K CB 0.216 32.418 32.500 -0.497 0.000 0.906 95 K HN 0.524 nan 8.250 nan 0.000 0.488 96 D N 0.751 121.044 120.400 -0.178 0.000 2.533 96 D HA 0.025 4.688 4.640 0.038 0.000 0.236 96 D C 1.056 177.362 176.300 0.010 0.000 1.137 96 D CA 2.028 56.007 54.000 -0.035 0.000 0.867 96 D CB 0.313 41.056 40.800 -0.096 0.000 1.170 96 D HN 0.656 nan 8.370 nan 0.000 0.474 97 G N 2.951 111.808 108.800 0.096 0.000 2.213 97 G HA2 -0.209 3.773 3.960 0.038 0.000 0.226 97 G HA3 -0.209 3.773 3.960 0.038 0.000 0.226 97 G C 0.381 175.349 174.900 0.113 0.000 0.992 97 G CA 0.061 45.214 45.100 0.088 0.000 0.632 97 G HN 0.542 nan 8.290 nan 0.000 0.511 98 I N 1.968 122.630 120.570 0.154 0.000 2.355 98 I HA 0.350 4.542 4.170 0.038 0.000 0.288 98 I C 0.138 176.269 176.117 0.024 0.000 0.999 98 I CA -0.697 60.689 61.300 0.143 0.000 1.163 98 I CB 1.423 39.581 38.000 0.263 0.000 1.316 98 I HN 0.087 nan 8.210 nan 0.000 0.454 99 E N 7.899 128.016 120.200 -0.138 0.000 2.354 99 E HA 0.130 4.503 4.350 0.038 0.000 0.269 99 E C -1.966 174.128 176.600 -0.845 0.000 1.036 99 E CA -1.559 54.516 56.400 -0.543 0.000 0.876 99 E CB 0.621 30.098 29.700 -0.371 0.000 1.009 99 E HN 0.353 nan 8.360 nan 0.000 0.416 100 P HA -0.029 nan 4.420 nan 0.000 0.225 100 P C -0.912 175.867 177.300 -0.867 0.000 1.768 100 P CA 0.520 62.568 63.100 -1.754 0.000 0.943 100 P CB -0.501 30.139 31.700 -1.766 0.000 1.936 101 M N -3.157 116.186 119.600 -0.429 0.000 2.531 101 M HA 0.425 4.928 4.480 0.038 0.000 0.286 101 M C 0.200 176.533 176.300 0.054 0.000 1.232 101 M CA -1.035 54.172 55.300 -0.156 0.000 0.877 101 M CB 1.216 33.785 32.600 -0.052 0.000 1.726 101 M HN -0.276 nan 8.290 nan 0.000 0.463 102 W N 0.840 122.081 121.300 -0.098 0.000 2.350 102 W HA -0.083 4.605 4.660 0.047 0.000 0.289 102 W C 1.376 177.839 176.519 -0.093 0.000 1.215 102 W CA 1.611 58.830 57.345 -0.210 0.000 1.236 102 W CB -1.078 28.199 29.460 -0.305 0.000 1.130 102 W HN 0.830 nan 8.180 nan 0.000 0.541 103 E N -0.068 120.222 120.200 0.149 0.000 2.268 103 E HA -0.123 4.249 4.350 0.038 0.000 0.195 103 E C 0.863 177.510 176.600 0.079 0.000 0.995 103 E CA 0.605 57.064 56.400 0.098 0.000 0.836 103 E CB -0.345 29.397 29.700 0.070 0.000 0.763 103 E HN 0.042 nan 8.360 nan 0.000 0.491 104 D N 0.818 121.263 120.400 0.074 0.000 2.488 104 D HA -0.100 4.562 4.640 0.038 0.000 0.238 104 D C 0.820 177.177 176.300 0.094 0.000 1.138 104 D CA 0.127 54.169 54.000 0.069 0.000 0.873 104 D CB 0.773 41.607 40.800 0.056 0.000 1.183 104 D HN -0.011 nan 8.370 nan 0.000 0.458 105 E N 3.195 123.442 120.200 0.078 0.000 2.130 105 E HA -0.208 4.165 4.350 0.038 0.000 0.196 105 E C 1.441 178.100 176.600 0.098 0.000 0.998 105 E CA 1.214 57.659 56.400 0.076 0.000 0.806 105 E CB 0.053 29.789 29.700 0.060 0.000 0.738 105 E HN 0.564 nan 8.360 nan 0.000 0.459 106 K N 0.205 120.677 120.400 0.121 0.000 2.486 106 K HA 0.030 4.373 4.320 0.038 0.000 0.194 106 K C 1.159 177.886 176.600 0.213 0.000 1.033 106 K CA 0.251 56.628 56.287 0.150 0.000 1.004 106 K CB 0.228 32.821 32.500 0.154 0.000 0.798 106 K HN 0.017 nan 8.250 nan 0.000 0.495 107 N N 0.787 119.627 118.700 0.233 0.000 2.397 107 N HA -0.045 4.718 4.740 0.038 0.000 0.190 107 N C 1.284 176.941 175.510 0.245 0.000 1.099 107 N CA 0.393 53.635 53.050 0.320 0.000 0.876 107 N CB 0.320 39.054 38.487 0.412 0.000 1.143 107 N HN 0.232 nan 8.380 nan 0.000 0.468 108 K N 1.310 121.802 120.400 0.154 0.000 2.160 108 K HA -0.073 4.270 4.320 0.038 0.000 0.206 108 K C 1.168 177.797 176.600 0.048 0.000 1.047 108 K CA 1.194 57.534 56.287 0.089 0.000 0.930 108 K CB -0.129 32.408 32.500 0.062 0.000 0.720 108 K HN 0.043 nan 8.250 nan 0.000 0.450 109 R N 0.990 121.525 120.500 0.059 0.000 2.393 109 R HA 0.156 4.518 4.340 0.038 0.000 0.244 109 R C 0.965 177.276 176.300 0.017 0.000 0.920 109 R CA -0.026 56.086 56.100 0.020 0.000 1.076 109 R CB 0.951 31.267 30.300 0.025 0.000 1.119 109 R HN 0.310 nan 8.270 nan 0.000 0.524 110 G N -0.443 108.391 108.800 0.056 0.000 2.574 110 G HA2 0.616 4.599 3.960 0.038 0.000 0.248 110 G HA3 0.616 4.599 3.960 0.038 0.000 0.248 110 G C -0.173 174.511 174.900 -0.359 0.000 1.422 110 G CA 0.006 45.104 45.100 -0.003 0.000 1.051 110 G HN 0.254 nan 8.290 nan 0.000 0.560 111 G N -1.478 106.940 108.800 -0.636 0.000 2.554 111 G HA2 0.607 4.590 3.960 0.038 0.000 0.306 111 G HA3 0.607 4.590 3.960 0.038 0.000 0.306 111 G C -1.442 172.724 174.900 -1.224 0.000 1.320 111 G CA -0.561 43.721 45.100 -1.364 0.000 0.800 111 G HN 0.900 nan 8.290 nan 0.000 0.481 112 R N -1.266 118.396 120.500 -1.396 0.000 2.698 112 R HA 0.472 4.835 4.340 0.038 0.000 0.275 112 R C -1.995 173.982 176.300 -0.540 0.000 1.001 112 R CA -1.033 54.671 56.100 -0.661 0.000 0.896 112 R CB 1.500 31.570 30.300 -0.383 0.000 1.218 112 R HN 0.516 nan 8.270 nan 0.000 0.462 113 W N 2.897 124.250 121.300 0.088 0.000 2.331 113 W HA 0.438 5.121 4.660 0.038 0.000 0.306 113 W C -0.094 176.551 176.519 0.211 0.000 1.162 113 W CA -0.625 56.856 57.345 0.226 0.000 1.232 113 W CB 1.321 30.953 29.460 0.287 0.000 1.235 113 W HN 0.207 nan 8.180 nan 0.000 0.479 114 L N 5.889 127.354 121.223 0.403 0.000 2.307 114 L HA 0.506 4.869 4.340 0.038 0.000 0.284 114 L C -0.657 176.390 176.870 0.296 0.000 1.023 114 L CA -0.867 54.158 54.840 0.309 0.000 0.810 114 L CB 0.902 43.066 42.059 0.174 0.000 1.231 114 L HN 0.226 nan 8.230 nan 0.000 0.423 115 I N 3.367 124.101 120.570 0.274 0.000 2.389 115 I HA 0.305 4.498 4.170 0.038 0.000 0.288 115 I C 0.034 176.267 176.117 0.193 0.000 0.999 115 I CA -0.300 61.114 61.300 0.190 0.000 1.129 115 I CB 1.633 39.712 38.000 0.132 0.000 1.288 115 I HN 0.469 nan 8.210 nan 0.000 0.444 116 T N 6.800 121.451 114.554 0.162 0.000 2.824 116 T HA 0.707 5.079 4.350 0.038 0.000 0.280 116 T C -0.177 174.620 174.700 0.163 0.000 0.995 116 T CA -0.543 61.648 62.100 0.152 0.000 1.009 116 T CB 1.753 70.692 68.868 0.118 0.000 0.955 116 T HN 0.150 nan 8.240 nan 0.000 0.452 117 L N 2.952 124.269 121.223 0.156 0.000 2.370 117 L HA 0.524 4.887 4.340 0.038 0.000 0.266 117 L C 0.205 177.133 176.870 0.097 0.000 1.002 117 L CA -0.969 53.959 54.840 0.147 0.000 0.818 117 L CB 1.703 43.864 42.059 0.170 0.000 1.325 117 L HN 0.570 nan 8.230 nan 0.000 0.418 118 N N 0.999 119.746 118.700 0.077 0.000 2.467 118 N HA 0.059 4.822 4.740 0.038 0.000 0.262 118 N C 0.818 176.355 175.510 0.045 0.000 1.234 118 N CA -0.294 52.789 53.050 0.056 0.000 0.952 118 N CB 1.459 39.973 38.487 0.045 0.000 1.158 118 N HN 0.480 nan 8.380 nan 0.000 0.463 119 K N 1.095 121.517 120.400 0.038 0.000 2.209 119 K HA -0.148 4.194 4.320 0.038 0.000 0.204 119 K C 1.016 177.630 176.600 0.022 0.000 1.048 119 K CA 1.562 57.867 56.287 0.030 0.000 0.940 119 K CB 0.094 32.610 32.500 0.027 0.000 0.729 119 K HN 0.368 nan 8.250 nan 0.000 0.451 120 Q N 0.180 119.992 119.800 0.021 0.000 2.482 120 Q HA 0.015 4.377 4.340 0.038 0.000 0.209 120 Q C 0.683 176.687 176.000 0.006 0.000 0.961 120 Q CA 0.853 56.664 55.803 0.013 0.000 0.945 120 Q CB 0.369 29.115 28.738 0.014 0.000 1.012 120 Q HN 0.479 nan 8.270 nan 0.000 0.515 121 Q N -1.183 118.621 119.800 0.007 0.000 2.219 121 Q HA 0.213 4.576 4.340 0.038 0.000 0.209 121 Q C 1.271 177.256 176.000 -0.024 0.000 0.854 121 Q CA -0.279 55.514 55.803 -0.015 0.000 0.960 121 Q CB 0.473 29.204 28.738 -0.011 0.000 1.116 121 Q HN 0.184 nan 8.270 nan 0.000 0.500 122 R N 1.405 121.904 120.500 -0.002 0.000 2.083 122 R HA -0.077 4.286 4.340 0.038 0.000 0.237 122 R C 1.639 177.939 176.300 -0.001 0.000 1.137 122 R CA 1.449 57.553 56.100 0.006 0.000 0.951 122 R CB 0.223 30.531 30.300 0.015 0.000 0.851 122 R HN 0.169 nan 8.270 nan 0.000 0.434 123 R N -0.596 119.902 120.500 -0.004 0.000 2.276 123 R HA 0.020 4.383 4.340 0.038 0.000 0.196 123 R C 2.095 178.386 176.300 -0.015 0.000 0.961 123 R CA 1.072 57.172 56.100 -0.001 0.000 1.024 123 R CB 0.287 30.589 30.300 0.002 0.000 0.940 123 R HN 0.283 nan 8.270 nan 0.000 0.480 124 S N -0.365 115.311 115.700 -0.039 0.000 2.502 124 S HA 0.063 4.556 4.470 0.038 0.000 0.228 124 S C 1.082 175.606 174.600 -0.127 0.000 1.061 124 S CA 0.252 58.415 58.200 -0.061 0.000 0.935 124 S CB 0.437 63.604 63.200 -0.055 0.000 0.809 124 S HN 0.092 nan 8.310 nan 0.000 0.510 125 D N 0.259 120.539 120.400 -0.201 0.000 2.415 125 D HA 0.240 4.903 4.640 0.038 0.000 0.269 125 D C 1.604 177.648 176.300 -0.427 0.000 1.099 125 D CA -0.018 53.708 54.000 -0.457 0.000 0.865 125 D CB -0.120 40.238 40.800 -0.737 0.000 1.359 125 D HN 0.221 nan 8.370 nan 0.000 0.506 126 L N 2.129 123.262 121.223 -0.150 0.000 1.990 126 L HA -0.178 4.185 4.340 0.038 0.000 0.213 126 L C 1.474 178.448 176.870 0.173 0.000 1.072 126 L CA 2.015 56.879 54.840 0.040 0.000 0.755 126 L CB -0.403 41.697 42.059 0.068 0.000 0.889 126 L HN -0.144 nan 8.230 nan 0.000 0.432 127 D N -1.074 119.418 120.400 0.153 0.000 2.144 127 D HA -0.206 4.457 4.640 0.038 0.000 0.199 127 D C 2.260 178.735 176.300 0.292 0.000 0.984 127 D CA 1.186 55.348 54.000 0.269 0.000 0.834 127 D CB -0.148 40.782 40.800 0.216 0.000 0.955 127 D HN 0.386 nan 8.370 nan 0.000 0.465 128 R N 0.035 120.634 120.500 0.165 0.000 2.066 128 R HA -0.076 4.286 4.340 0.038 0.000 0.232 128 R C 2.463 178.964 176.300 0.335 0.000 1.131 128 R CA 0.873 57.080 56.100 0.178 0.000 0.955 128 R CB -0.372 29.967 30.300 0.066 0.000 0.851 128 R HN 0.172 nan 8.270 nan 0.000 0.432 129 F N -0.637 119.422 119.950 0.182 0.000 2.134 129 F HA -0.291 4.258 4.527 0.037 0.000 0.299 129 F C 2.436 178.420 175.800 0.307 0.000 1.097 129 F CA 0.460 58.577 58.000 0.195 0.000 1.264 129 F CB -0.357 38.758 39.000 0.192 0.000 1.001 129 F HN 0.333 nan 8.300 nan 0.000 0.479 130 W N 1.105 122.614 121.300 0.348 0.000 2.355 130 W HA -0.257 4.424 4.660 0.035 0.000 0.309 130 W C 2.249 178.893 176.519 0.208 0.000 1.206 130 W CA 0.860 58.373 57.345 0.280 0.000 1.284 130 W CB -0.388 29.244 29.460 0.287 0.000 1.145 130 W HN 0.031 nan 8.180 nan 0.000 0.502 131 L N 1.801 123.130 121.223 0.178 0.000 2.046 131 L HA -0.190 4.172 4.340 0.038 0.000 0.208 131 L C 2.230 179.023 176.870 -0.128 0.000 1.077 131 L CA 2.184 56.967 54.840 -0.096 0.000 0.747 131 L CB -1.099 40.941 42.059 -0.032 0.000 0.896 131 L HN 0.003 nan 8.230 nan 0.000 0.432 132 E N -1.294 118.919 120.200 0.022 0.000 2.153 132 E HA -0.189 4.184 4.350 0.038 0.000 0.194 132 E C 1.918 178.498 176.600 -0.033 0.000 0.988 132 E CA 1.603 58.005 56.400 0.003 0.000 0.811 132 E CB -0.152 29.598 29.700 0.083 0.000 0.746 132 E HN 0.550 nan 8.360 nan 0.000 0.466 133 T N 1.540 116.103 114.554 0.015 0.000 2.737 133 T HA -0.110 4.263 4.350 0.038 0.000 0.265 133 T C 1.970 176.503 174.700 -0.279 0.000 1.038 133 T CA 0.799 62.913 62.100 0.023 0.000 1.144 133 T CB -0.186 68.775 68.868 0.156 0.000 0.866 133 T HN 0.089 nan 8.240 nan 0.000 0.434 134 L N 0.574 121.486 121.223 -0.517 0.000 2.042 134 L HA -0.076 4.287 4.340 0.038 0.000 0.210 134 L C 2.492 178.986 176.870 -0.627 0.000 1.076 134 L CA 1.242 55.690 54.840 -0.654 0.000 0.749 134 L CB -0.731 40.920 42.059 -0.680 0.000 0.893 134 L HN 0.251 nan 8.230 nan 0.000 0.432 135 L N -1.307 119.608 121.223 -0.513 0.000 2.191 135 L HA -0.231 4.132 4.340 0.038 0.000 0.212 135 L C 2.721 179.363 176.870 -0.380 0.000 1.103 135 L CA 0.757 55.309 54.840 -0.481 0.000 0.769 135 L CB -0.622 41.245 42.059 -0.319 0.000 0.908 135 L HN 0.413 nan 8.230 nan 0.000 0.438 136 C N -0.175 118.940 119.300 -0.308 0.000 2.432 136 C HA -0.146 4.336 4.460 0.038 0.000 0.277 136 C C 2.745 177.551 174.990 -0.306 0.000 1.249 136 C CA 0.532 59.365 59.018 -0.307 0.000 1.725 136 C CB -0.661 26.968 27.740 -0.185 0.000 2.028 136 C HN 0.410 nan 8.230 nan 0.000 0.477 137 L N 0.235 121.272 121.223 -0.310 0.000 1.955 137 L HA -0.165 4.197 4.340 0.038 0.000 0.213 137 L C 2.329 178.924 176.870 -0.459 0.000 1.072 137 L CA 1.559 56.179 54.840 -0.366 0.000 0.755 137 L CB -0.652 40.957 42.059 -0.750 0.000 0.888 137 L HN 0.219 nan 8.230 nan 0.000 0.432 138 I N 0.230 120.356 120.570 -0.740 0.000 2.361 138 I HA -0.156 4.036 4.170 0.038 0.000 0.251 138 I C 2.253 178.233 176.117 -0.228 0.000 1.133 138 I CA 1.374 62.329 61.300 -0.575 0.000 1.413 138 I CB -0.966 36.565 38.000 -0.781 0.000 1.073 138 I HN 0.182 nan 8.210 nan 0.000 0.424 139 G N -0.418 108.230 108.800 -0.254 0.000 3.088 139 G HA2 -0.007 3.975 3.960 0.038 0.000 0.212 139 G HA3 -0.007 3.975 3.960 0.038 0.000 0.212 139 G C 0.298 175.140 174.900 -0.097 0.000 1.173 139 G CA -0.143 44.863 45.100 -0.157 0.000 0.779 139 G HN 0.349 nan 8.290 nan 0.000 0.540 140 E N 0.192 120.364 120.200 -0.046 0.000 2.228 140 E HA -0.184 4.189 4.350 0.038 0.000 0.213 140 E C 1.208 177.758 176.600 -0.084 0.000 1.282 140 E CA 0.809 57.221 56.400 0.021 0.000 0.707 140 E CB -2.106 27.637 29.700 0.072 0.000 1.150 140 E HN 0.411 nan 8.360 nan 0.000 0.362 141 S N -1.332 114.190 115.700 -0.296 0.000 2.547 141 S HA -0.019 4.474 4.470 0.038 0.000 0.235 141 S C 1.099 175.437 174.600 -0.437 0.000 0.980 141 S CA 0.444 58.385 58.200 -0.431 0.000 0.941 141 S CB -0.136 62.692 63.200 -0.620 0.000 0.763 141 S HN 0.362 nan 8.310 nan 0.000 0.532 142 F N 1.587 121.598 119.950 0.103 0.000 2.693 142 F HA 0.140 4.690 4.527 0.037 0.000 0.303 142 F C 1.070 176.992 175.800 0.203 0.000 1.097 142 F CA -0.534 57.590 58.000 0.206 0.000 1.330 142 F CB -0.283 38.838 39.000 0.202 0.000 1.067 142 F HN -0.048 nan 8.300 nan 0.000 0.565 143 D N 0.727 121.244 120.400 0.194 0.000 4.078 143 D HA -0.356 4.306 4.640 0.038 0.000 0.196 143 D C 1.250 177.565 176.300 0.025 0.000 0.717 143 D CA 2.042 56.094 54.000 0.087 0.000 0.950 143 D CB -0.912 39.919 40.800 0.051 0.000 0.423 143 D HN 0.213 nan 8.370 nan 0.000 0.373 144 D N -0.321 120.008 120.400 -0.119 0.000 2.203 144 D HA -0.193 4.470 4.640 0.038 0.000 0.199 144 D C 1.599 177.653 176.300 -0.410 0.000 0.997 144 D CA 1.441 55.232 54.000 -0.347 0.000 0.863 144 D CB -0.307 40.117 40.800 -0.626 0.000 0.928 144 D HN 0.524 nan 8.370 nan 0.000 0.458 145 Y N 0.469 120.776 120.300 0.013 0.000 2.658 145 Y HA 0.190 4.762 4.550 0.037 0.000 0.276 145 Y C 2.025 177.987 175.900 0.104 0.000 1.167 145 Y CA -0.368 57.757 58.100 0.041 0.000 1.230 145 Y CB 0.469 38.949 38.460 0.033 0.000 1.144 145 Y HN -0.199 nan 8.280 nan 0.000 0.529 146 S N -0.078 115.756 115.700 0.224 0.000 2.399 146 S HA -0.185 4.307 4.470 0.038 0.000 0.231 146 S C 1.446 176.144 174.600 0.163 0.000 1.022 146 S CA 1.383 59.724 58.200 0.234 0.000 0.983 146 S CB -0.104 63.206 63.200 0.184 0.000 0.803 146 S HN 0.539 nan 8.310 nan 0.000 0.480 147 D N 0.989 121.456 120.400 0.112 0.000 2.348 147 D HA -0.030 4.633 4.640 0.038 0.000 0.216 147 D C 0.640 176.995 176.300 0.092 0.000 0.970 147 D CA 0.745 54.793 54.000 0.080 0.000 0.889 147 D CB -0.190 40.641 40.800 0.051 0.000 0.912 147 D HN 0.384 nan 8.370 nan 0.000 0.524 148 D N -0.640 119.829 120.400 0.115 0.000 2.350 148 D HA 0.005 4.668 4.640 0.038 0.000 0.213 148 D C 0.179 176.530 176.300 0.085 0.000 1.031 148 D CA 0.133 54.190 54.000 0.096 0.000 0.861 148 D CB 0.846 41.699 40.800 0.088 0.000 0.926 148 D HN -0.069 nan 8.370 nan 0.000 0.520 149 V N 0.896 120.863 119.914 0.088 0.000 2.461 149 V HA 0.043 4.185 4.120 0.038 0.000 0.275 149 V C 0.928 177.091 176.094 0.114 0.000 1.047 149 V CA -0.389 61.960 62.300 0.082 0.000 0.955 149 V CB 1.459 33.346 31.823 0.106 0.000 0.988 149 V HN 0.320 nan 8.190 nan 0.000 0.471 150 C N 3.129 122.496 119.300 0.112 0.000 2.513 150 C HA 0.653 5.136 4.460 0.038 0.000 0.292 150 C C 1.290 176.132 174.990 -0.246 0.000 1.359 150 C CA 0.537 59.613 59.018 0.097 0.000 1.778 150 C CB -0.377 27.565 27.740 0.336 0.000 2.180 150 C HN 1.104 nan 8.230 nan 0.000 0.509 151 G N -0.650 107.828 108.800 -0.536 0.000 2.325 151 G HA2 0.574 4.556 3.960 0.038 0.000 0.295 151 G HA3 0.574 4.556 3.960 0.038 0.000 0.295 151 G C -2.185 172.321 174.900 -0.656 0.000 1.274 151 G CA 0.296 44.810 45.100 -0.977 0.000 0.857 151 G HN 0.668 nan 8.290 nan 0.000 0.499 152 A N -1.377 121.177 122.820 -0.444 0.000 2.498 152 A HA 0.911 5.254 4.320 0.038 0.000 0.298 152 A C -1.261 176.524 177.584 0.334 0.000 1.075 152 A CA -0.594 51.463 52.037 0.034 0.000 0.714 152 A CB 2.094 21.158 19.000 0.107 0.000 1.299 152 A HN 1.737 nan 8.150 nan 0.000 0.407 153 V N 0.758 120.907 119.914 0.391 0.000 2.760 153 V HA 0.645 4.788 4.120 0.038 0.000 0.309 153 V C -0.804 175.407 176.094 0.196 0.000 1.077 153 V CA -0.659 61.814 62.300 0.289 0.000 0.910 153 V CB 1.639 33.532 31.823 0.116 0.000 1.008 153 V HN 1.016 nan 8.190 nan 0.000 0.424 154 V N 4.777 124.591 119.914 -0.167 0.000 2.448 154 V HA 0.595 4.738 4.120 0.038 0.000 0.295 154 V C -0.501 175.510 176.094 -0.137 0.000 1.025 154 V CA -0.343 61.800 62.300 -0.262 0.000 0.859 154 V CB 1.812 33.134 31.823 -0.835 0.000 0.988 154 V HN 1.027 nan 8.190 nan 0.000 0.431 155 N N 4.532 123.217 118.700 -0.024 0.000 2.408 155 N HA 0.617 5.379 4.740 0.038 0.000 0.280 155 N C -1.185 174.320 175.510 -0.007 0.000 1.002 155 N CA -0.576 52.468 53.050 -0.011 0.000 0.907 155 N CB 2.258 40.768 38.487 0.039 0.000 1.161 155 N HN 0.483 nan 8.380 nan 0.000 0.488 156 V N 3.232 123.132 119.914 -0.023 0.000 2.347 156 V HA 0.493 4.635 4.120 0.038 0.000 0.280 156 V C -0.024 176.078 176.094 0.013 0.000 1.021 156 V CA -0.490 61.804 62.300 -0.009 0.000 0.847 156 V CB 0.408 32.211 31.823 -0.034 0.000 0.990 156 V HN 0.640 nan 8.190 nan 0.000 0.444 157 R N 2.883 123.399 120.500 0.027 0.000 2.795 157 R HA 0.643 5.006 4.340 0.038 0.000 0.275 157 R C 0.939 177.258 176.300 0.031 0.000 0.981 157 R CA -0.309 55.811 56.100 0.033 0.000 0.917 157 R CB 1.917 32.242 30.300 0.042 0.000 1.202 157 R HN 0.609 nan 8.270 nan 0.000 0.469 158 A N 1.658 124.496 122.820 0.030 0.000 1.940 158 A HA -0.216 4.127 4.320 0.038 0.000 0.219 158 A C 2.158 179.759 177.584 0.029 0.000 1.176 158 A CA 2.597 54.650 52.037 0.026 0.000 0.631 158 A CB -0.504 18.510 19.000 0.024 0.000 0.814 158 A HN 0.738 nan 8.150 nan 0.000 0.446 159 K N -0.962 119.458 120.400 0.033 0.000 2.228 159 K HA 0.389 4.732 4.320 0.038 0.000 0.202 159 K C 1.028 177.652 176.600 0.039 0.000 1.051 159 K CA 1.520 57.828 56.287 0.034 0.000 0.960 159 K CB -0.781 31.740 32.500 0.035 0.000 0.743 159 K HN 1.846 nan 8.250 nan 0.000 0.458 160 G N 0.122 108.948 108.800 0.044 0.000 2.376 160 G HA2 0.378 4.360 3.960 0.038 0.000 0.302 160 G HA3 0.378 4.360 3.960 0.038 0.000 0.302 160 G C -2.247 172.690 174.900 0.062 0.000 1.586 160 G CA -0.391 44.741 45.100 0.053 0.000 0.907 160 G HN 0.116 nan 8.290 nan 0.000 0.655 161 D N 0.402 120.845 120.400 0.072 0.000 2.294 161 D HA 0.603 5.266 4.640 0.038 0.000 0.250 161 D C -0.031 176.338 176.300 0.116 0.000 1.058 161 D CA 0.067 54.115 54.000 0.081 0.000 0.950 161 D CB 1.975 42.820 40.800 0.075 0.000 1.158 161 D HN 0.368 nan 8.370 nan 0.000 0.453 162 K N 0.513 120.988 120.400 0.124 0.000 2.464 162 K HA 0.609 4.952 4.320 0.038 0.000 0.253 162 K C -0.809 175.912 176.600 0.203 0.000 0.933 162 K CA -0.623 55.765 56.287 0.168 0.000 0.801 162 K CB 2.397 34.991 32.500 0.158 0.000 1.271 162 K HN 0.287 nan 8.250 nan 0.000 0.430 163 I N 1.634 122.372 120.570 0.279 0.000 2.582 163 I HA 0.645 4.838 4.170 0.038 0.000 0.292 163 I C -0.964 175.406 176.117 0.423 0.000 1.066 163 I CA -0.795 60.727 61.300 0.370 0.000 1.053 163 I CB 2.120 40.400 38.000 0.467 0.000 1.241 163 I HN 0.729 nan 8.210 nan 0.000 0.421 164 A N 6.476 129.578 122.820 0.470 0.000 2.572 164 A HA 0.796 5.138 4.320 0.038 0.000 0.295 164 A C -1.445 176.415 177.584 0.461 0.000 1.072 164 A CA -0.464 51.869 52.037 0.494 0.000 0.691 164 A CB 1.825 21.142 19.000 0.529 0.000 1.291 164 A HN 0.477 nan 8.150 nan 0.000 0.404 165 I N 1.336 122.123 120.570 0.362 0.000 2.362 165 I HA 0.299 4.492 4.170 0.038 0.000 0.289 165 I C -1.187 175.183 176.117 0.422 0.000 0.994 165 I CA -0.554 60.867 61.300 0.201 0.000 1.158 165 I CB 0.991 38.877 38.000 -0.189 0.000 1.315 165 I HN 0.671 nan 8.210 nan 0.000 0.451 166 W N 5.612 126.957 121.300 0.075 0.000 2.351 166 W HA 0.479 5.160 4.660 0.035 0.000 0.311 166 W C 0.788 177.374 176.519 0.112 0.000 1.168 166 W CA -0.496 56.949 57.345 0.167 0.000 1.200 166 W CB 1.119 30.775 29.460 0.327 0.000 1.221 166 W HN 0.472 nan 8.180 nan 0.000 0.519 167 T N -1.527 113.203 114.554 0.294 0.000 2.930 167 T HA 0.293 4.666 4.350 0.038 0.000 0.290 167 T C 0.602 175.422 174.700 0.200 0.000 1.052 167 T CA -0.492 61.730 62.100 0.204 0.000 1.017 167 T CB 1.977 70.931 68.868 0.143 0.000 1.137 167 T HN 0.307 nan 8.240 nan 0.000 0.511 168 T N 0.054 114.704 114.554 0.159 0.000 2.985 168 T HA 0.114 4.487 4.350 0.038 0.000 0.266 168 T C 0.036 174.799 174.700 0.104 0.000 1.076 168 T CA 0.839 63.028 62.100 0.150 0.000 1.135 168 T CB -0.292 68.653 68.868 0.128 0.000 0.890 168 T HN 0.596 nan 8.240 nan 0.000 0.480 169 E N 0.706 120.950 120.200 0.074 0.000 2.283 169 E HA 0.211 4.584 4.350 0.038 0.000 0.258 169 E C 0.563 177.189 176.600 0.043 0.000 0.893 169 E CA -0.295 56.134 56.400 0.048 0.000 0.798 169 E CB 0.973 30.694 29.700 0.034 0.000 1.242 169 E HN 0.400 nan 8.360 nan 0.000 0.414 170 C N 1.073 120.413 119.300 0.066 0.000 2.511 170 C HA 0.180 4.663 4.460 0.038 0.000 0.277 170 C C 1.233 176.300 174.990 0.127 0.000 1.451 170 C CA -0.103 59.003 59.018 0.146 0.000 1.735 170 C CB -0.519 27.295 27.740 0.124 0.000 1.704 170 C HN 0.470 nan 8.230 nan 0.000 0.571 171 E N 0.931 121.168 120.200 0.062 0.000 2.460 171 E HA 0.133 4.505 4.350 0.038 0.000 0.200 171 E C -0.178 176.443 176.600 0.036 0.000 1.011 171 E CA 0.152 56.592 56.400 0.066 0.000 0.912 171 E CB -0.202 29.516 29.700 0.031 0.000 0.953 171 E HN 0.648 nan 8.360 nan 0.000 0.494 172 N N 1.148 119.835 118.700 -0.021 0.000 2.739 172 N HA 0.061 4.824 4.740 0.038 0.000 0.266 172 N C 0.771 176.166 175.510 -0.191 0.000 1.168 172 N CA 0.008 53.018 53.050 -0.067 0.000 1.055 172 N CB 0.470 38.927 38.487 -0.050 0.000 1.393 172 N HN 0.041 nan 8.380 nan 0.000 0.514 173 R N 1.150 121.546 120.500 -0.173 0.000 2.096 173 R HA -0.182 4.180 4.340 0.038 0.000 0.240 173 R C 0.360 176.419 176.300 -0.402 0.000 1.139 173 R CA 1.636 57.518 56.100 -0.364 0.000 0.952 173 R CB 0.164 30.378 30.300 -0.144 0.000 0.854 173 R HN 0.425 nan 8.270 nan 0.000 0.436 174 D N -0.001 120.243 120.400 -0.259 0.000 2.097 174 D HA -0.146 4.517 4.640 0.038 0.000 0.195 174 D C 1.754 177.689 176.300 -0.608 0.000 0.989 174 D CA 1.571 55.396 54.000 -0.291 0.000 0.827 174 D CB -0.334 40.401 40.800 -0.109 0.000 0.966 174 D HN 0.388 nan 8.370 nan 0.000 0.456 175 A N 0.788 123.215 122.820 -0.655 0.000 1.877 175 A HA -0.131 4.212 4.320 0.038 0.000 0.216 175 A C 2.592 179.874 177.584 -0.503 0.000 1.186 175 A CA 1.342 52.866 52.037 -0.855 0.000 0.620 175 A CB -0.827 18.005 19.000 -0.280 0.000 0.822 175 A HN 0.137 nan 8.150 nan 0.000 0.443 176 V N -0.133 119.515 119.914 -0.443 0.000 2.295 176 V HA -0.237 3.905 4.120 0.038 0.000 0.246 176 V C 2.758 178.736 176.094 -0.194 0.000 1.049 176 V CA 2.512 64.553 62.300 -0.431 0.000 1.024 176 V CB -1.317 29.955 31.823 -0.918 0.000 0.648 176 V HN 0.619 nan 8.190 nan 0.000 0.447 177 T N -1.262 113.077 114.554 -0.358 0.000 2.746 177 T HA -0.252 4.120 4.350 0.038 0.000 0.267 177 T C 1.852 176.451 174.700 -0.169 0.000 1.039 177 T CA 2.060 64.041 62.100 -0.197 0.000 1.142 177 T CB -0.375 68.346 68.868 -0.245 0.000 0.866 177 T HN 0.687 nan 8.240 nan 0.000 0.444 178 H N 0.996 119.887 119.070 -0.299 0.000 2.293 178 H HA 0.034 4.613 4.556 0.037 0.000 0.300 178 H C 2.045 177.304 175.328 -0.115 0.000 1.082 178 H CA 1.532 57.458 56.048 -0.204 0.000 1.308 178 H CB -0.503 29.081 29.762 -0.296 0.000 1.375 178 H HN 0.305 nan 8.280 nan 0.000 0.495 179 I N -0.075 120.398 120.570 -0.161 0.000 2.208 179 I HA -0.240 3.953 4.170 0.038 0.000 0.245 179 I C 2.749 178.634 176.117 -0.387 0.000 1.097 179 I CA 1.338 62.459 61.300 -0.298 0.000 1.363 179 I CB -0.642 37.093 38.000 -0.443 0.000 1.051 179 I HN 0.491 nan 8.210 nan 0.000 0.413 180 G N 0.575 108.963 108.800 -0.687 0.000 2.421 180 G HA2 -0.222 3.761 3.960 0.038 0.000 0.216 180 G HA3 -0.222 3.761 3.960 0.038 0.000 0.216 180 G C 1.810 176.278 174.900 -0.720 0.000 1.171 180 G CA 0.475 44.699 45.100 -1.460 0.000 0.775 180 G HN 0.292 nan 8.290 nan 0.000 0.543 181 R N -0.301 119.918 120.500 -0.468 0.000 2.081 181 R HA -0.009 4.354 4.340 0.038 0.000 0.235 181 R C 2.680 178.845 176.300 -0.225 0.000 1.131 181 R CA 1.145 57.063 56.100 -0.303 0.000 0.960 181 R CB -0.561 29.599 30.300 -0.233 0.000 0.856 181 R HN 0.297 nan 8.270 nan 0.000 0.436 182 V N 0.216 120.006 119.914 -0.208 0.000 2.343 182 V HA -0.266 3.877 4.120 0.038 0.000 0.247 182 V C 1.984 178.095 176.094 0.029 0.000 1.051 182 V CA 1.648 63.891 62.300 -0.095 0.000 1.036 182 V CB -0.633 31.164 31.823 -0.043 0.000 0.654 182 V HN 0.282 nan 8.190 nan 0.000 0.451 183 Y N 1.342 121.617 120.300 -0.041 0.000 2.145 183 Y HA -0.230 4.343 4.550 0.039 0.000 0.286 183 Y C 2.625 178.438 175.900 -0.145 0.000 1.145 183 Y CA 2.081 60.158 58.100 -0.038 0.000 1.148 183 Y CB -0.448 37.986 38.460 -0.045 0.000 0.981 183 Y HN 0.184 nan 8.280 nan 0.000 0.507 184 K N 0.341 120.596 120.400 -0.242 0.000 2.063 184 K HA -0.275 4.068 4.320 0.038 0.000 0.208 184 K C 2.237 178.695 176.600 -0.238 0.000 1.048 184 K CA 1.957 58.053 56.287 -0.318 0.000 0.928 184 K CB -0.326 32.015 32.500 -0.265 0.000 0.713 184 K HN 0.541 nan 8.250 nan 0.000 0.442 185 E N 0.233 120.332 120.200 -0.167 0.000 2.072 185 E HA -0.247 4.126 4.350 0.038 0.000 0.191 185 E C 2.130 178.661 176.600 -0.115 0.000 0.985 185 E CA 0.927 57.253 56.400 -0.123 0.000 0.801 185 E CB -0.045 29.596 29.700 -0.098 0.000 0.750 185 E HN 0.118 nan 8.360 nan 0.000 0.452 186 R N 0.799 121.229 120.500 -0.115 0.000 2.091 186 R HA -0.087 4.275 4.340 0.038 0.000 0.238 186 R C 2.214 178.446 176.300 -0.113 0.000 1.136 186 R CA 1.438 57.482 56.100 -0.094 0.000 0.959 186 R CB -0.589 29.675 30.300 -0.061 0.000 0.856 186 R HN 0.296 nan 8.270 nan 0.000 0.437 187 L N -0.807 120.279 121.223 -0.227 0.000 2.376 187 L HA 0.149 4.511 4.340 0.038 0.000 0.219 187 L C 1.200 177.996 176.870 -0.124 0.000 1.133 187 L CA 0.739 55.414 54.840 -0.275 0.000 0.816 187 L CB -0.403 41.257 42.059 -0.664 0.000 0.933 187 L HN 0.639 nan 8.230 nan 0.000 0.449 188 G N 0.801 109.538 108.800 -0.105 0.000 2.160 188 G HA2 -0.278 3.705 3.960 0.038 0.000 0.251 188 G HA3 -0.278 3.705 3.960 0.038 0.000 0.251 188 G C 0.200 175.084 174.900 -0.027 0.000 1.008 188 G CA -0.220 44.858 45.100 -0.037 0.000 0.724 188 G HN 0.243 nan 8.290 nan 0.000 0.514 189 L N 1.642 122.810 121.223 -0.091 0.000 2.455 189 L HA 0.262 4.624 4.340 0.038 0.000 0.272 189 L C -1.085 175.765 176.870 -0.035 0.000 1.174 189 L CA -1.652 53.152 54.840 -0.060 0.000 0.869 189 L CB 0.259 42.239 42.059 -0.132 0.000 1.130 189 L HN 0.032 nan 8.230 nan 0.000 0.474 190 P HA 0.020 nan 4.420 nan 0.000 0.260 190 P C -2.220 175.073 177.300 -0.012 0.000 1.185 190 P CA -1.064 62.036 63.100 -0.001 0.000 0.763 190 P CB 0.179 31.888 31.700 0.015 0.000 0.776 191 P HA -0.158 nan 4.420 nan 0.000 0.228 191 P C 0.929 178.223 177.300 -0.010 0.000 1.143 191 P CA 1.577 64.663 63.100 -0.023 0.000 0.771 191 P CB -0.089 31.599 31.700 -0.020 0.000 0.764 192 K N -0.798 119.601 120.400 -0.001 0.000 2.352 192 K HA 0.144 4.486 4.320 0.038 0.000 0.194 192 K C 1.037 177.646 176.600 0.015 0.000 1.038 192 K CA 0.127 56.419 56.287 0.008 0.000 1.023 192 K CB 0.147 32.653 32.500 0.011 0.000 0.840 192 K HN 0.274 nan 8.250 nan 0.000 0.519 193 I N 0.784 121.361 120.570 0.013 0.000 2.256 193 I HA 0.159 4.351 4.170 0.038 0.000 0.294 193 I C 0.231 176.362 176.117 0.023 0.000 1.127 193 I CA -1.076 60.238 61.300 0.023 0.000 1.247 193 I CB 0.344 38.361 38.000 0.027 0.000 1.460 193 I HN -0.297 nan 8.210 nan 0.000 0.511 194 V N 5.847 125.784 119.914 0.039 0.000 2.740 194 V HA 0.393 4.536 4.120 0.038 0.000 0.303 194 V C 0.358 176.508 176.094 0.094 0.000 1.054 194 V CA -0.426 61.910 62.300 0.060 0.000 1.106 194 V CB 0.710 32.579 31.823 0.077 0.000 0.957 194 V HN 0.790 nan 8.190 nan 0.000 0.486 195 I N 1.710 122.361 120.570 0.135 0.000 2.750 195 I HA 1.006 5.199 4.170 0.038 0.000 0.308 195 I C 0.390 176.746 176.117 0.398 0.000 1.016 195 I CA -0.675 60.758 61.300 0.221 0.000 1.098 195 I CB 1.891 40.014 38.000 0.204 0.000 1.279 195 I HN 0.822 nan 8.210 nan 0.000 0.454 196 G N 2.095 111.123 108.800 0.380 0.000 2.473 196 G HA2 0.532 4.515 3.960 0.038 0.000 0.321 196 G HA3 0.532 4.515 3.960 0.038 0.000 0.321 196 G C -2.222 172.774 174.900 0.160 0.000 1.200 196 G CA -0.600 44.688 45.100 0.313 0.000 0.963 196 G HN 0.685 nan 8.290 nan 0.000 0.483 197 Y N 0.512 120.584 120.300 -0.381 0.000 2.335 197 Y HA 0.552 5.125 4.550 0.038 0.000 0.338 197 Y C 0.028 175.667 175.900 -0.435 0.000 0.977 197 Y CA -0.682 56.957 58.100 -0.768 0.000 1.114 197 Y CB 1.505 39.095 38.460 -1.450 0.000 1.182 197 Y HN 0.479 nan 8.280 nan 0.000 0.463 198 Q N 3.758 123.058 119.800 -0.833 0.000 2.337 198 Q HA 0.445 4.808 4.340 0.038 0.000 0.266 198 Q C -0.708 174.785 176.000 -0.845 0.000 1.023 198 Q CA -1.229 54.201 55.803 -0.622 0.000 0.829 198 Q CB 1.993 30.488 28.738 -0.405 0.000 1.306 198 Q HN 0.773 nan 8.270 nan 0.000 0.449 199 S N 0.811 116.164 115.700 -0.577 0.000 2.580 199 S HA 0.126 4.618 4.470 0.038 0.000 0.274 199 S C 0.602 174.854 174.600 -0.579 0.000 1.329 199 S CA -0.474 57.390 58.200 -0.560 0.000 1.036 199 S CB 0.592 63.597 63.200 -0.326 0.000 0.919 199 S HN 0.612 nan 8.310 nan 0.000 0.515 200 H N 2.541 121.278 119.070 -0.554 0.000 2.421 200 H HA -0.030 4.551 4.556 0.043 0.000 0.298 200 H C 2.410 177.247 175.328 -0.819 0.000 1.087 200 H CA 1.705 57.286 56.048 -0.779 0.000 1.330 200 H CB -0.967 28.322 29.762 -0.788 0.000 1.388 200 H HN 0.838 nan 8.280 nan 0.000 0.526 201 A N 1.312 123.872 122.820 -0.433 0.000 1.883 201 A HA -0.185 4.158 4.320 0.038 0.000 0.217 201 A C 2.083 179.440 177.584 -0.378 0.000 1.186 201 A CA 1.963 53.770 52.037 -0.384 0.000 0.624 201 A CB -0.280 18.570 19.000 -0.250 0.000 0.822 201 A HN 0.291 nan 8.150 nan 0.000 0.444 202 D N -0.626 119.571 120.400 -0.338 0.000 2.144 202 D HA -0.082 4.581 4.640 0.038 0.000 0.200 202 D C 1.995 178.112 176.300 -0.304 0.000 0.978 202 D CA 1.796 55.627 54.000 -0.282 0.000 0.833 202 D CB -0.771 39.879 40.800 -0.250 0.000 0.961 202 D HN 0.411 nan 8.370 nan 0.000 0.470 203 T N 0.761 115.087 114.554 -0.381 0.000 2.788 203 T HA -0.085 4.287 4.350 0.038 0.000 0.268 203 T C 2.021 176.467 174.700 -0.422 0.000 1.044 203 T CA 1.351 63.247 62.100 -0.339 0.000 1.139 203 T CB -0.204 68.482 68.868 -0.304 0.000 0.867 203 T HN 0.196 nan 8.240 nan 0.000 0.454 204 A N 1.625 124.005 122.820 -0.733 0.000 1.969 204 A HA -0.026 4.316 4.320 0.038 0.000 0.218 204 A C 2.039 179.433 177.584 -0.316 0.000 1.169 204 A CA 1.560 53.159 52.037 -0.729 0.000 0.635 204 A CB -0.651 17.793 19.000 -0.927 0.000 0.810 204 A HN 0.557 nan 8.150 nan 0.000 0.445 205 T N -1.251 113.141 114.554 -0.270 0.000 3.243 205 T HA 0.424 4.797 4.350 0.038 0.000 0.245 205 T C 0.110 174.732 174.700 -0.132 0.000 1.263 205 T CA -0.687 61.313 62.100 -0.167 0.000 1.228 205 T CB -0.239 68.535 68.868 -0.157 0.000 1.097 205 T HN 0.349 nan 8.240 nan 0.000 0.628 213 N N 1.398 120.022 118.700 -0.126 0.000 2.408 213 N HA 0.355 5.117 4.740 0.038 0.000 0.280 213 N C 0.154 175.541 175.510 -0.204 0.000 1.002 213 N CA -0.691 52.276 53.050 -0.138 0.000 0.907 213 N CB 1.832 40.284 38.487 -0.057 0.000 1.161 213 N HN 0.129 nan 8.380 nan 0.000 0.488 214 R N 1.200 121.527 120.500 -0.287 0.000 2.119 214 R HA 0.204 4.566 4.340 0.038 0.000 0.222 214 R C -0.004 175.755 176.300 -0.902 0.000 1.088 214 R CA 1.009 56.750 56.100 -0.598 0.000 0.984 214 R CB -0.091 29.830 30.300 -0.632 0.000 0.884 214 R HN 0.477 nan 8.270 nan 0.000 0.447 215 F N -1.318 118.595 119.950 -0.061 0.000 2.643 215 F HA 0.455 5.003 4.527 0.037 0.000 0.314 215 F C -0.315 175.538 175.800 0.089 0.000 1.096 215 F CA -1.473 56.517 58.000 -0.018 0.000 0.953 215 F CB 1.815 40.768 39.000 -0.078 0.000 1.345 215 F HN -0.307 nan 8.300 nan 0.000 0.468 216 V N -0.528 119.645 119.914 0.432 0.000 3.007 216 V HA 0.980 5.122 4.120 0.038 0.000 0.311 216 V C -1.493 174.838 176.094 0.394 0.000 1.120 216 V CA -0.752 61.796 62.300 0.413 0.000 0.980 216 V CB 1.386 33.340 31.823 0.218 0.000 1.033 216 V HN 0.692 nan 8.190 nan 0.000 0.429 217 V N 0.000 120.090 119.914 0.294 0.000 2.409 217 V HA 0.000 4.143 4.120 0.038 0.000 0.244 217 V CA 0.000 62.336 62.300 0.061 0.000 1.235 217 V CB 0.000 31.693 31.823 -0.216 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556