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 3ec2_1_A DATA FIRST_RESID 42 DATA SEQUENCE AKRYWNANLD TYHPKNVSQN RALLTIRVFV HNFNPEEGKG LTFVGSPGVG DATA SEQUENCE KTHLAVATLK AIYEKKGIRG YFFDTKDLIF RLKHLXDEGK DTKFLKTVLN DATA SEQUENCE SPVLVLDDLG SERLSDWQRE LISYIITYRY NNLKSTIITT NYSLQRXXXS DATA SEQUENCE SVRISADLAS RLGENVVSKI YEXNELLVIK 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 42 A HA 0.000 nan 4.320 nan 0.000 0.244 42 A C 0.000 177.614 177.584 0.050 0.000 1.274 42 A CA 0.000 52.062 52.037 0.042 0.000 0.836 42 A CB 0.000 19.028 19.000 0.047 0.000 0.831 43 K N 0.213 120.673 120.400 0.100 0.000 3.301 43 K HA 0.246 4.567 4.320 0.001 0.000 0.170 43 K C 0.357 177.022 176.600 0.109 0.000 1.061 43 K CA -0.134 56.224 56.287 0.119 0.000 0.807 43 K CB 1.124 33.701 32.500 0.128 0.000 0.889 43 K HN 0.411 nan 8.250 nan 0.000 0.564 44 R N -0.126 120.368 120.500 -0.011 0.000 2.280 44 R HA 0.065 4.406 4.340 0.001 0.000 0.195 44 R C 0.116 176.178 176.300 -0.397 0.000 0.935 44 R CA 0.871 56.859 56.100 -0.188 0.000 1.033 44 R CB 0.275 30.349 30.300 -0.377 0.000 0.964 44 R HN 0.189 nan 8.270 nan 0.000 0.489 45 Y N 0.358 120.641 120.300 -0.028 0.000 2.636 45 Y HA 0.108 4.658 4.550 0.000 0.000 0.260 45 Y C 1.329 177.084 175.900 -0.242 0.000 1.177 45 Y CA -1.188 56.797 58.100 -0.192 0.000 1.209 45 Y CB -0.188 38.095 38.460 -0.295 0.000 1.166 45 Y HN 0.191 nan 8.280 nan 0.000 0.531 46 W N 2.191 123.463 121.300 -0.046 0.000 2.301 46 W HA -0.338 4.322 4.660 0.000 0.000 0.325 46 W C 1.492 177.980 176.519 -0.051 0.000 1.250 46 W CA 2.045 59.357 57.345 -0.055 0.000 1.261 46 W CB -1.177 28.254 29.460 -0.049 0.000 1.157 46 W HN 0.312 nan 8.180 nan 0.000 0.473 47 N N 2.517 120.041 118.700 -1.961 0.000 2.430 47 N HA -0.138 4.602 4.740 0.001 0.000 0.186 47 N C 0.878 175.977 175.510 -0.685 0.000 1.032 47 N CA 1.434 53.441 53.050 -1.738 0.000 0.893 47 N CB -1.135 36.160 38.487 -1.985 0.000 0.957 47 N HN 0.162 nan 8.380 nan 0.000 0.442 48 A N 0.922 123.432 122.820 -0.515 0.000 2.524 48 A HA 0.081 4.402 4.320 0.001 0.000 0.271 48 A C -0.141 177.178 177.584 -0.441 0.000 1.097 48 A CA 0.092 51.768 52.037 -0.601 0.000 0.791 48 A CB -0.527 18.104 19.000 -0.615 0.000 1.028 48 A HN 0.446 nan 8.150 nan 0.000 0.518 49 N N 2.308 120.821 118.700 -0.312 0.000 2.260 49 N HA 0.234 4.974 4.740 0.001 0.000 0.293 49 N C 0.673 176.124 175.510 -0.099 0.000 1.058 49 N CA -0.712 52.226 53.050 -0.186 0.000 0.824 49 N CB 1.724 40.130 38.487 -0.135 0.000 1.551 49 N HN 0.506 nan 8.380 nan 0.000 0.475 50 L N 0.402 121.558 121.223 -0.112 0.000 2.563 50 L HA -0.197 4.144 4.340 0.001 0.000 0.230 50 L C 1.117 177.979 176.870 -0.013 0.000 1.162 50 L CA 1.352 56.146 54.840 -0.077 0.000 0.812 50 L CB -0.078 41.941 42.059 -0.067 0.000 0.935 50 L HN 0.553 nan 8.230 nan 0.000 0.451 51 D N -1.438 118.945 120.400 -0.029 0.000 2.525 51 D HA -0.035 4.605 4.640 0.001 0.000 0.248 51 D C 1.809 178.034 176.300 -0.125 0.000 1.000 51 D CA 0.667 54.634 54.000 -0.055 0.000 0.923 51 D CB 0.407 41.183 40.800 -0.040 0.000 1.101 51 D HN 0.050 nan 8.370 nan 0.000 0.493 52 T N 0.415 114.929 114.554 -0.067 0.000 3.093 52 T HA -0.200 4.150 4.350 0.001 0.000 0.270 52 T C 0.410 174.907 174.700 -0.338 0.000 1.170 52 T CA 0.462 62.517 62.100 -0.076 0.000 1.072 52 T CB -0.587 68.317 68.868 0.060 0.000 0.863 52 T HN 0.122 nan 8.240 nan 0.000 0.562 53 Y N 2.635 122.665 120.300 -0.450 0.000 2.486 53 Y HA 0.221 4.771 4.550 0.000 0.000 0.348 53 Y C -0.047 175.518 175.900 -0.559 0.000 1.000 53 Y CA -0.976 56.911 58.100 -0.354 0.000 1.253 53 Y CB -0.031 38.357 38.460 -0.121 0.000 1.140 53 Y HN 0.233 nan 8.280 nan 0.000 0.526 54 H N 6.644 125.349 119.070 -0.608 0.000 2.685 54 H HA 0.317 4.873 4.556 0.000 0.000 0.307 54 H C -2.367 172.564 175.328 -0.663 0.000 1.017 54 H CA -2.198 53.573 56.048 -0.461 0.000 1.237 54 H CB 0.605 30.211 29.762 -0.259 0.000 1.409 54 H HN 0.496 nan 8.280 nan 0.000 0.488 55 P HA 0.098 nan 4.420 nan 0.000 0.275 55 P C 0.069 177.328 177.300 -0.069 0.000 1.228 55 P CA -0.491 62.544 63.100 -0.109 0.000 0.786 55 P CB 1.825 33.601 31.700 0.127 0.000 0.927 56 K N 0.937 121.313 120.400 -0.040 0.000 2.438 56 K HA 0.129 4.450 4.320 0.001 0.000 0.206 56 K C 0.304 176.904 176.600 0.000 0.000 1.081 56 K CA 0.061 56.328 56.287 -0.034 0.000 1.053 56 K CB 0.406 32.873 32.500 -0.055 0.000 0.908 56 K HN 0.590 nan 8.250 nan 0.000 0.556 57 N N -2.116 116.599 118.700 0.025 0.000 3.039 57 N HA 0.050 4.790 4.740 0.001 0.000 0.257 57 N C 0.647 176.184 175.510 0.045 0.000 1.497 57 N CA -0.700 52.369 53.050 0.031 0.000 0.861 57 N CB 0.659 39.166 38.487 0.033 0.000 1.479 57 N HN -0.349 nan 8.380 nan 0.000 0.547 58 V N 0.593 120.531 119.914 0.039 0.000 2.490 58 V HA -0.189 3.932 4.120 0.001 0.000 0.250 58 V C 2.059 178.184 176.094 0.051 0.000 1.061 58 V CA 2.321 64.645 62.300 0.041 0.000 1.064 58 V CB -0.986 30.855 31.823 0.031 0.000 0.670 58 V HN 0.745 nan 8.190 nan 0.000 0.461 59 S N -0.269 115.463 115.700 0.054 0.000 2.359 59 S HA -0.345 4.126 4.470 0.001 0.000 0.223 59 S C 1.929 176.582 174.600 0.088 0.000 1.039 59 S CA 1.905 60.142 58.200 0.063 0.000 1.042 59 S CB -0.379 62.861 63.200 0.065 0.000 0.915 59 S HN 0.681 nan 8.310 nan 0.000 0.439 60 Q N 0.406 120.273 119.800 0.112 0.000 2.230 60 Q HA 0.008 4.349 4.340 0.001 0.000 0.202 60 Q C 2.011 178.121 176.000 0.184 0.000 0.963 60 Q CA 0.811 56.720 55.803 0.177 0.000 0.866 60 Q CB -0.155 28.719 28.738 0.226 0.000 0.931 60 Q HN 0.454 nan 8.270 nan 0.000 0.452 61 N N 0.670 119.446 118.700 0.128 0.000 2.135 61 N HA -0.089 4.652 4.740 0.001 0.000 0.186 61 N C 1.541 177.102 175.510 0.084 0.000 1.027 61 N CA 0.977 54.093 53.050 0.111 0.000 0.849 61 N CB 0.197 38.730 38.487 0.077 0.000 1.002 61 N HN 0.048 nan 8.380 nan 0.000 0.425 62 R N -0.002 120.538 120.500 0.066 0.000 2.073 62 R HA -0.056 4.285 4.340 0.001 0.000 0.234 62 R C 2.132 178.459 176.300 0.044 0.000 1.134 62 R CA 1.283 57.410 56.100 0.046 0.000 0.952 62 R CB -0.530 29.789 30.300 0.032 0.000 0.850 62 R HN 0.262 nan 8.270 nan 0.000 0.433 63 A N 1.276 124.132 122.820 0.060 0.000 1.917 63 A HA -0.209 4.111 4.320 0.001 0.000 0.219 63 A C 2.081 179.697 177.584 0.053 0.000 1.182 63 A CA 1.473 53.552 52.037 0.070 0.000 0.633 63 A CB -0.518 18.556 19.000 0.122 0.000 0.819 63 A HN 0.292 nan 8.150 nan 0.000 0.448 64 L N -0.822 120.430 121.223 0.048 0.000 2.156 64 L HA 0.028 4.368 4.340 0.001 0.000 0.208 64 L C 2.197 179.092 176.870 0.042 0.000 1.095 64 L CA 1.350 56.202 54.840 0.019 0.000 0.770 64 L CB -0.369 41.738 42.059 0.080 0.000 0.914 64 L HN 0.383 nan 8.230 nan 0.000 0.439 65 L N -1.030 120.224 121.223 0.052 0.000 1.994 65 L HA -0.210 4.130 4.340 0.001 0.000 0.208 65 L C 2.394 179.298 176.870 0.058 0.000 1.071 65 L CA 1.926 56.797 54.840 0.051 0.000 0.745 65 L CB -0.932 41.154 42.059 0.045 0.000 0.892 65 L HN 0.242 nan 8.230 nan 0.000 0.431 66 T N 0.248 114.830 114.554 0.047 0.000 2.635 66 T HA -0.248 4.103 4.350 0.001 0.000 0.267 66 T C 1.846 176.602 174.700 0.093 0.000 1.040 66 T CA 1.821 63.951 62.100 0.049 0.000 1.156 66 T CB -0.338 68.527 68.868 -0.005 0.000 0.863 66 T HN 0.188 nan 8.240 nan 0.000 0.430 67 I N 0.264 120.877 120.570 0.073 0.000 2.208 67 I HA -0.200 3.970 4.170 0.001 0.000 0.245 67 I C 2.836 179.060 176.117 0.179 0.000 1.097 67 I CA 1.367 62.735 61.300 0.113 0.000 1.363 67 I CB -0.294 37.748 38.000 0.071 0.000 1.051 67 I HN 0.117 nan 8.210 nan 0.000 0.413 68 R N 0.174 120.743 120.500 0.114 0.000 2.080 68 R HA -0.159 4.182 4.340 0.001 0.000 0.236 68 R C 2.310 178.700 176.300 0.150 0.000 1.137 68 R CA 1.752 57.915 56.100 0.105 0.000 0.943 68 R CB -0.502 29.831 30.300 0.056 0.000 0.846 68 R HN 0.169 nan 8.270 nan 0.000 0.431 69 V N 0.659 120.663 119.914 0.150 0.000 2.282 69 V HA -0.292 3.829 4.120 0.001 0.000 0.249 69 V C 1.958 178.169 176.094 0.194 0.000 1.057 69 V CA 2.054 64.455 62.300 0.167 0.000 1.032 69 V CB -0.634 31.265 31.823 0.127 0.000 0.645 69 V HN 0.289 nan 8.190 nan 0.000 0.447 70 F N 0.918 120.914 119.950 0.077 0.000 2.095 70 F HA -0.193 4.334 4.527 0.001 0.000 0.298 70 F C 2.172 178.063 175.800 0.152 0.000 1.104 70 F CA 1.974 60.029 58.000 0.092 0.000 1.232 70 F CB -0.265 38.777 39.000 0.070 0.000 0.987 70 F HN -0.017 nan 8.300 nan 0.000 0.475 71 V N -0.102 119.958 119.914 0.243 0.000 2.913 71 V HA -0.270 3.850 4.120 0.001 0.000 0.260 71 V C 2.296 178.463 176.094 0.121 0.000 1.098 71 V CA 2.110 64.489 62.300 0.131 0.000 1.121 71 V CB -1.149 30.761 31.823 0.144 0.000 0.714 71 V HN 0.577 nan 8.190 nan 0.000 0.487 72 H N 0.082 119.160 119.070 0.014 0.000 2.520 72 H HA 0.064 4.620 4.556 0.001 0.000 0.279 72 H C 1.306 176.624 175.328 -0.016 0.000 0.990 72 H CA 0.639 56.692 56.048 0.007 0.000 1.288 72 H CB 0.508 30.278 29.762 0.014 0.000 1.446 72 H HN 0.368 nan 8.280 nan 0.000 0.538 73 N N 0.628 119.233 118.700 -0.159 0.000 2.276 73 N HA -0.026 4.714 4.740 0.001 0.000 0.212 73 N C -0.470 174.900 175.510 -0.234 0.000 1.127 73 N CA -0.145 52.759 53.050 -0.244 0.000 0.834 73 N CB -0.156 38.214 38.487 -0.196 0.000 1.014 73 N HN 0.191 nan 8.380 nan 0.000 0.491 74 F N 1.937 121.690 119.950 -0.329 0.000 2.529 74 F HA 0.184 4.712 4.527 0.000 0.000 0.365 74 F C 0.390 176.046 175.800 -0.239 0.000 1.102 74 F CA -0.043 57.725 58.000 -0.386 0.000 1.271 74 F CB 0.489 39.281 39.000 -0.347 0.000 1.120 74 F HN -0.113 nan 8.300 nan 0.000 0.579 75 N N 7.823 125.881 118.700 -1.070 0.000 2.621 75 N HA 0.296 5.036 4.740 0.001 0.000 0.271 75 N C -2.130 172.848 175.510 -0.886 0.000 1.181 75 N CA -2.156 50.483 53.050 -0.686 0.000 0.805 75 N CB 1.509 39.745 38.487 -0.417 0.000 1.351 75 N HN 0.147 nan 8.380 nan 0.000 0.539 76 P HA -0.217 nan 4.420 nan 0.000 0.219 76 P C 0.655 177.797 177.300 -0.264 0.000 1.153 76 P CA 1.358 64.283 63.100 -0.291 0.000 0.865 76 P CB 0.518 32.226 31.700 0.013 0.000 0.788 77 E N -0.072 119.979 120.200 -0.247 0.000 2.268 77 E HA -0.153 4.198 4.350 0.001 0.000 0.195 77 E C 1.754 178.235 176.600 -0.199 0.000 0.995 77 E CA 0.852 57.141 56.400 -0.185 0.000 0.836 77 E CB -0.381 29.228 29.700 -0.151 0.000 0.763 77 E HN 0.557 nan 8.360 nan 0.000 0.491 78 E N -0.220 119.821 120.200 -0.265 0.000 2.435 78 E HA 0.074 4.424 4.350 0.001 0.000 0.195 78 E C 0.959 177.455 176.600 -0.173 0.000 1.029 78 E CA 0.340 56.609 56.400 -0.217 0.000 0.865 78 E CB 0.118 29.672 29.700 -0.243 0.000 0.833 78 E HN 0.243 nan 8.360 nan 0.000 0.510 79 G N 2.662 111.361 108.800 -0.168 0.000 2.341 79 G HA2 -0.323 3.638 3.960 0.001 0.000 0.292 79 G HA3 -0.323 3.638 3.960 0.001 0.000 0.292 79 G C -0.024 174.860 174.900 -0.027 0.000 1.021 79 G CA 0.567 45.611 45.100 -0.092 0.000 0.905 79 G HN 0.097 nan 8.290 nan 0.000 0.508 80 K N -0.242 120.157 120.400 -0.002 0.000 2.110 80 K HA 0.644 4.964 4.320 0.001 0.000 0.263 80 K C 0.706 177.522 176.600 0.359 0.000 0.975 80 K CA 0.192 56.563 56.287 0.140 0.000 0.895 80 K CB 1.685 34.268 32.500 0.137 0.000 1.060 80 K HN 0.350 nan 8.250 nan 0.000 0.448 81 G N 1.279 110.218 108.800 0.231 0.000 2.921 81 G HA2 0.671 4.632 3.960 0.001 0.000 0.291 81 G HA3 0.671 4.632 3.960 0.001 0.000 0.291 81 G C -1.552 173.181 174.900 -0.277 0.000 1.370 81 G CA -0.787 44.353 45.100 0.068 0.000 0.847 81 G HN 0.406 nan 8.290 nan 0.000 0.532 82 L N -0.576 120.395 121.223 -0.420 0.000 2.371 82 L HA 0.692 5.033 4.340 0.001 0.000 0.262 82 L C -0.432 176.153 176.870 -0.475 0.000 1.006 82 L CA -0.805 53.697 54.840 -0.563 0.000 0.818 82 L CB 2.626 44.142 42.059 -0.905 0.000 1.354 82 L HN 0.396 nan 8.230 nan 0.000 0.415 83 T N 1.220 115.481 114.554 -0.489 0.000 2.792 83 T HA 0.626 4.976 4.350 0.001 0.000 0.280 83 T C -0.884 173.563 174.700 -0.421 0.000 0.990 83 T CA -0.223 61.691 62.100 -0.310 0.000 0.960 83 T CB 0.537 69.316 68.868 -0.148 0.000 0.939 83 T HN 0.138 nan 8.240 nan 0.000 0.439 84 F N 2.651 122.566 119.950 -0.058 0.000 2.411 84 F HA 0.558 5.085 4.527 0.000 0.000 0.352 84 F C 0.517 176.311 175.800 -0.011 0.000 1.123 84 F CA -0.774 57.200 58.000 -0.044 0.000 1.044 84 F CB 0.918 39.894 39.000 -0.040 0.000 1.135 84 F HN 0.265 nan 8.300 nan 0.000 0.461 85 V N 1.308 121.310 119.914 0.145 0.000 3.842 85 V HA 0.962 5.083 4.120 0.001 0.000 0.281 85 V C 0.467 176.649 176.094 0.146 0.000 1.228 85 V CA -0.490 61.877 62.300 0.112 0.000 0.897 85 V CB 1.071 32.903 31.823 0.015 0.000 1.257 85 V HN 1.026 nan 8.190 nan 0.000 0.451 86 G N -0.285 108.619 108.800 0.173 0.000 2.674 86 G HA2 -0.013 3.947 3.960 0.001 0.000 0.686 86 G HA3 -0.013 3.947 3.960 0.001 0.000 0.686 86 G C -0.421 174.565 174.900 0.144 0.000 1.195 86 G CA -0.267 44.931 45.100 0.163 0.000 0.776 86 G HN 0.722 nan 8.290 nan 0.000 0.654 87 S N 1.860 117.631 115.700 0.119 0.000 2.611 87 S HA 0.565 5.036 4.470 0.001 0.000 0.252 87 S C -1.561 173.086 174.600 0.079 0.000 1.369 87 S CA 0.348 58.598 58.200 0.083 0.000 0.975 87 S CB 0.588 63.825 63.200 0.062 0.000 0.937 87 S HN 0.760 nan 8.310 nan 0.000 0.584 88 P HA 0.404 nan 4.420 nan 0.000 0.285 88 P C 0.300 177.636 177.300 0.060 0.000 1.285 88 P CA -0.227 62.913 63.100 0.067 0.000 0.854 88 P CB 0.319 32.055 31.700 0.061 0.000 1.180 89 G N -0.558 108.282 108.800 0.067 0.000 2.187 89 G HA2 -0.243 3.717 3.960 0.001 0.000 0.261 89 G HA3 -0.243 3.717 3.960 0.001 0.000 0.261 89 G C 0.501 175.431 174.900 0.050 0.000 1.000 89 G CA 0.352 45.486 45.100 0.057 0.000 0.718 89 G HN 0.418 nan 8.290 nan 0.000 0.519 90 V N -0.324 119.626 119.914 0.061 0.000 3.647 90 V HA 0.481 4.602 4.120 0.001 0.000 0.279 90 V C 2.141 178.271 176.094 0.060 0.000 1.314 90 V CA 1.215 63.549 62.300 0.057 0.000 1.125 90 V CB -0.061 31.802 31.823 0.067 0.000 0.907 90 V HN 1.893 nan 8.190 nan 0.000 0.434 91 G N 0.806 109.646 108.800 0.067 0.000 2.132 91 G HA2 -0.277 3.684 3.960 0.001 0.000 0.234 91 G HA3 -0.277 3.684 3.960 0.001 0.000 0.234 91 G C 0.899 175.798 174.900 -0.002 0.000 0.989 91 G CA 0.622 45.768 45.100 0.075 0.000 0.676 91 G HN 0.435 nan 8.290 nan 0.000 0.522 92 K N -0.499 119.880 120.400 -0.036 0.000 2.002 92 K HA -0.080 4.240 4.320 0.001 0.000 0.209 92 K C 2.572 178.977 176.600 -0.325 0.000 1.048 92 K CA 1.903 58.078 56.287 -0.188 0.000 0.930 92 K CB -0.372 32.117 32.500 -0.019 0.000 0.714 92 K HN 0.362 nan 8.250 nan 0.000 0.438 93 T N 0.016 114.484 114.554 -0.143 0.000 2.777 93 T HA -0.163 4.187 4.350 0.001 0.000 0.266 93 T C 1.717 176.178 174.700 -0.399 0.000 1.040 93 T CA 1.516 63.479 62.100 -0.228 0.000 1.141 93 T CB -0.414 68.366 68.868 -0.147 0.000 0.868 93 T HN 0.396 nan 8.240 nan 0.000 0.444 94 H N 0.995 119.911 119.070 -0.256 0.000 2.289 94 H HA -0.050 4.506 4.556 0.001 0.000 0.294 94 H C 2.027 177.169 175.328 -0.309 0.000 1.095 94 H CA 1.598 57.561 56.048 -0.141 0.000 1.256 94 H CB -0.431 29.383 29.762 0.086 0.000 1.359 94 H HN 0.226 nan 8.280 nan 0.000 0.487 95 L N -0.459 120.598 121.223 -0.277 0.000 2.141 95 L HA -0.114 4.227 4.340 0.001 0.000 0.209 95 L C 2.750 179.281 176.870 -0.565 0.000 1.094 95 L CA 0.788 55.321 54.840 -0.512 0.000 0.763 95 L CB -0.438 41.184 42.059 -0.730 0.000 0.908 95 L HN 0.489 nan 8.230 nan 0.000 0.437 96 A N -0.760 121.698 122.820 -0.603 0.000 1.930 96 A HA -0.090 4.230 4.320 0.001 0.000 0.215 96 A C 2.281 179.747 177.584 -0.196 0.000 1.176 96 A CA 1.086 52.940 52.037 -0.305 0.000 0.632 96 A CB -0.559 18.347 19.000 -0.158 0.000 0.819 96 A HN 0.156 nan 8.150 nan 0.000 0.445 97 V N 0.033 119.744 119.914 -0.339 0.000 2.343 97 V HA -0.247 3.873 4.120 0.001 0.000 0.247 97 V C 3.056 178.951 176.094 -0.331 0.000 1.051 97 V CA 1.885 63.942 62.300 -0.405 0.000 1.036 97 V CB -1.153 30.279 31.823 -0.652 0.000 0.654 97 V HN 0.607 nan 8.190 nan 0.000 0.451 98 A N -0.152 122.448 122.820 -0.367 0.000 1.851 98 A HA -0.264 4.056 4.320 0.001 0.000 0.216 98 A C 2.409 179.877 177.584 -0.194 0.000 1.195 98 A CA 2.708 54.562 52.037 -0.304 0.000 0.622 98 A CB -1.241 17.558 19.000 -0.336 0.000 0.831 98 A HN 0.488 nan 8.150 nan 0.000 0.444 99 T N 0.089 114.553 114.554 -0.150 0.000 2.685 99 T HA -0.206 4.144 4.350 0.001 0.000 0.268 99 T C 1.815 176.478 174.700 -0.061 0.000 1.034 99 T CA 1.721 63.791 62.100 -0.049 0.000 1.149 99 T CB -0.429 68.458 68.868 0.031 0.000 0.860 99 T HN 0.324 nan 8.240 nan 0.000 0.449 100 L N 0.753 121.922 121.223 -0.090 0.000 2.093 100 L HA -0.003 4.337 4.340 0.001 0.000 0.208 100 L C 2.254 179.040 176.870 -0.141 0.000 1.085 100 L CA 1.774 56.556 54.840 -0.098 0.000 0.755 100 L CB -0.354 41.661 42.059 -0.072 0.000 0.904 100 L HN 0.098 nan 8.230 nan 0.000 0.435 101 K N -0.692 119.599 120.400 -0.181 0.000 2.025 101 K HA -0.056 4.264 4.320 0.001 0.000 0.207 101 K C 2.099 178.629 176.600 -0.116 0.000 1.049 101 K CA 1.230 57.384 56.287 -0.222 0.000 0.933 101 K CB -0.416 31.942 32.500 -0.236 0.000 0.714 101 K HN 0.431 nan 8.250 nan 0.000 0.438 102 A N 1.512 124.283 122.820 -0.082 0.000 1.978 102 A HA -0.174 4.146 4.320 0.001 0.000 0.220 102 A C 2.081 179.663 177.584 -0.005 0.000 1.170 102 A CA 1.283 53.303 52.037 -0.028 0.000 0.636 102 A CB -0.626 18.360 19.000 -0.023 0.000 0.810 102 A HN 0.196 nan 8.150 nan 0.000 0.448 103 I N -1.715 118.826 120.570 -0.049 0.000 2.099 103 I HA -0.290 3.880 4.170 0.001 0.000 0.239 103 I C 2.443 178.574 176.117 0.024 0.000 1.066 103 I CA 2.010 63.249 61.300 -0.101 0.000 1.324 103 I CB -0.354 37.469 38.000 -0.295 0.000 1.037 103 I HN 0.658 nan 8.210 nan 0.000 0.401 104 Y N 1.767 121.994 120.300 -0.122 0.000 2.578 104 Y HA -0.079 4.472 4.550 0.001 0.000 0.297 104 Y C 2.038 177.903 175.900 -0.057 0.000 1.176 104 Y CA 0.402 58.450 58.100 -0.088 0.000 1.315 104 Y CB -0.118 38.285 38.460 -0.095 0.000 1.031 104 Y HN 0.352 nan 8.280 nan 0.000 0.524 105 E N 0.365 120.833 120.200 0.446 0.000 2.307 105 E HA 0.023 4.373 4.350 0.001 0.000 0.195 105 E C 1.098 177.758 176.600 0.100 0.000 0.975 105 E CA 0.260 56.830 56.400 0.283 0.000 0.878 105 E CB 0.048 29.846 29.700 0.163 0.000 0.845 105 E HN 0.366 nan 8.360 nan 0.000 0.488 106 K N -0.266 120.177 120.400 0.071 0.000 2.402 106 K HA 0.228 4.548 4.320 0.001 0.000 0.204 106 K C 0.531 177.152 176.600 0.036 0.000 1.056 106 K CA 0.042 56.356 56.287 0.045 0.000 1.069 106 K CB 0.828 33.360 32.500 0.053 0.000 0.888 106 K HN -0.175 nan 8.250 nan 0.000 0.546 107 K N -0.591 119.819 120.400 0.017 0.000 2.582 107 K HA 0.164 4.485 4.320 0.001 0.000 0.204 107 K C 0.342 176.916 176.600 -0.043 0.000 1.221 107 K CA 0.297 56.589 56.287 0.008 0.000 1.048 107 K CB 1.460 33.988 32.500 0.047 0.000 1.011 107 K HN 0.146 nan 8.250 nan 0.000 0.597 108 G N 1.725 110.444 108.800 -0.135 0.000 2.380 108 G HA2 -0.294 3.667 3.960 0.001 0.000 0.298 108 G HA3 -0.294 3.667 3.960 0.001 0.000 0.298 108 G C 0.038 174.799 174.900 -0.232 0.000 0.989 108 G CA 0.887 45.799 45.100 -0.313 0.000 0.836 108 G HN 0.312 nan 8.290 nan 0.000 0.511 109 I N -0.154 120.364 120.570 -0.086 0.000 2.359 109 I HA 0.373 4.543 4.170 0.001 0.000 0.294 109 I C 0.801 176.939 176.117 0.036 0.000 0.987 109 I CA -0.830 60.459 61.300 -0.017 0.000 1.225 109 I CB 1.253 39.278 38.000 0.043 0.000 1.366 109 I HN -0.091 nan 8.210 nan 0.000 0.466 110 R N 4.319 124.823 120.500 0.006 0.000 2.202 110 R HA 0.395 4.735 4.340 0.001 0.000 0.334 110 R C 0.331 176.536 176.300 -0.159 0.000 1.036 110 R CA -0.266 55.830 56.100 -0.007 0.000 0.878 110 R CB 1.603 31.860 30.300 -0.071 0.000 1.067 110 R HN 0.894 nan 8.270 nan 0.000 0.457 111 G N 1.702 110.410 108.800 -0.152 0.000 2.582 111 G HA2 0.241 4.201 3.960 0.001 0.000 0.232 111 G HA3 0.241 4.201 3.960 0.001 0.000 0.232 111 G C -1.102 173.581 174.900 -0.362 0.000 1.458 111 G CA 0.069 45.077 45.100 -0.153 0.000 1.062 111 G HN 0.440 nan 8.290 nan 0.000 0.566 112 Y N -2.275 118.070 120.300 0.074 0.000 2.521 112 Y HA 0.455 5.006 4.550 0.001 0.000 0.332 112 Y C -1.417 174.478 175.900 -0.008 0.000 1.121 112 Y CA -1.248 56.868 58.100 0.027 0.000 1.037 112 Y CB 2.176 40.729 38.460 0.155 0.000 1.330 112 Y HN 0.510 nan 8.280 nan 0.000 0.452 113 F N 4.572 124.410 119.950 -0.187 0.000 2.477 113 F HA 0.792 5.319 4.527 0.001 0.000 0.335 113 F C -2.027 173.481 175.800 -0.487 0.000 1.130 113 F CA -1.060 56.810 58.000 -0.218 0.000 0.948 113 F CB 0.540 39.441 39.000 -0.165 0.000 1.154 113 F HN 0.261 nan 8.300 nan 0.000 0.439 114 F N 3.333 122.925 119.950 -0.597 0.000 2.551 114 F HA 0.264 4.792 4.527 0.000 0.000 0.316 114 F C -0.401 175.057 175.800 -0.570 0.000 1.089 114 F CA -1.092 56.667 58.000 -0.402 0.000 0.915 114 F CB 1.610 40.529 39.000 -0.136 0.000 1.186 114 F HN 0.379 nan 8.300 nan 0.000 0.456 115 D N 0.964 121.321 120.400 -0.071 0.000 2.343 115 D HA 0.170 4.810 4.640 0.001 0.000 0.255 115 D C 0.968 177.299 176.300 0.051 0.000 1.187 115 D CA 0.267 54.259 54.000 -0.013 0.000 0.875 115 D CB 1.236 42.101 40.800 0.109 0.000 1.136 115 D HN 0.569 nan 8.370 nan 0.000 0.469 116 T N 3.218 117.772 114.554 -0.001 0.000 2.685 116 T HA -0.227 4.124 4.350 0.001 0.000 0.268 116 T C 1.668 176.361 174.700 -0.013 0.000 1.034 116 T CA 1.251 63.343 62.100 -0.014 0.000 1.149 116 T CB -0.078 68.768 68.868 -0.038 0.000 0.860 116 T HN 0.428 nan 8.240 nan 0.000 0.449 117 K N 0.260 120.669 120.400 0.014 0.000 2.148 117 K HA -0.113 4.207 4.320 0.001 0.000 0.204 117 K C 2.214 178.920 176.600 0.176 0.000 1.050 117 K CA 1.169 57.461 56.287 0.008 0.000 0.942 117 K CB -0.089 32.465 32.500 0.090 0.000 0.724 117 K HN 0.180 nan 8.250 nan 0.000 0.446 118 D N 0.701 121.235 120.400 0.224 0.000 2.097 118 D HA -0.161 4.480 4.640 0.001 0.000 0.197 118 D C 1.836 178.293 176.300 0.261 0.000 0.984 118 D CA 0.706 54.880 54.000 0.290 0.000 0.826 118 D CB -0.028 40.932 40.800 0.266 0.000 0.973 118 D HN 0.024 nan 8.370 nan 0.000 0.460 119 L N 0.574 121.898 121.223 0.169 0.000 1.970 119 L HA -0.131 4.209 4.340 0.001 0.000 0.212 119 L C 2.402 179.325 176.870 0.089 0.000 1.071 119 L CA 1.589 56.446 54.840 0.029 0.000 0.751 119 L CB -0.829 41.103 42.059 -0.211 0.000 0.889 119 L HN 0.098 nan 8.230 nan 0.000 0.432 120 I N -1.383 119.215 120.570 0.046 0.000 2.099 120 I HA -0.349 3.821 4.170 0.001 0.000 0.239 120 I C 2.257 178.530 176.117 0.259 0.000 1.066 120 I CA 1.631 62.965 61.300 0.056 0.000 1.324 120 I CB -0.426 37.470 38.000 -0.174 0.000 1.037 120 I HN 0.167 nan 8.210 nan 0.000 0.401 121 F N 0.871 120.992 119.950 0.284 0.000 2.115 121 F HA -0.265 4.262 4.527 -0.000 0.000 0.300 121 F C 2.689 178.627 175.800 0.231 0.000 1.092 121 F CA 1.568 59.769 58.000 0.334 0.000 1.245 121 F CB -0.774 38.375 39.000 0.248 0.000 0.995 121 F HN -0.047 nan 8.300 nan 0.000 0.481 122 R N -0.014 120.704 120.500 0.363 0.000 2.080 122 R HA -0.176 4.164 4.340 0.001 0.000 0.236 122 R C 2.292 178.717 176.300 0.209 0.000 1.137 122 R CA 1.660 57.896 56.100 0.226 0.000 0.943 122 R CB -0.834 29.557 30.300 0.152 0.000 0.846 122 R HN 0.315 nan 8.270 nan 0.000 0.431 123 L N 0.609 121.990 121.223 0.262 0.000 2.046 123 L HA -0.191 4.149 4.340 0.001 0.000 0.208 123 L C 2.667 179.648 176.870 0.184 0.000 1.077 123 L CA 1.369 56.354 54.840 0.240 0.000 0.747 123 L CB -0.442 41.743 42.059 0.210 0.000 0.896 123 L HN 0.187 nan 8.230 nan 0.000 0.432 124 K N -0.709 119.828 120.400 0.229 0.000 2.103 124 K HA -0.259 4.061 4.320 0.001 0.000 0.207 124 K C 2.185 178.835 176.600 0.084 0.000 1.048 124 K CA 1.463 57.821 56.287 0.119 0.000 0.930 124 K CB -0.155 32.317 32.500 -0.045 0.000 0.716 124 K HN 0.449 nan 8.250 nan 0.000 0.444 125 H N 0.414 119.499 119.070 0.026 0.000 2.436 125 H HA -0.007 4.549 4.556 0.001 0.000 0.294 125 H C 0.905 176.226 175.328 -0.011 0.000 1.048 125 H CA 0.566 56.607 56.048 -0.012 0.000 1.353 125 H CB 0.164 29.925 29.762 -0.002 0.000 1.414 125 H HN 0.143 nan 8.280 nan 0.000 0.536 129 E N 1.818 122.000 120.200 -0.030 0.000 2.106 129 E HA 0.143 4.493 4.350 0.001 0.000 0.192 129 E C 1.787 178.358 176.600 -0.049 0.000 0.984 129 E CA 2.481 58.850 56.400 -0.053 0.000 0.806 129 E CB -0.461 29.149 29.700 -0.150 0.000 0.750 129 E HN 0.541 nan 8.360 nan 0.000 0.458 130 G N -0.402 108.367 108.800 -0.052 0.000 2.131 130 G HA2 -0.285 3.676 3.960 0.001 0.000 0.223 130 G HA3 -0.285 3.676 3.960 0.001 0.000 0.223 130 G C 0.830 175.714 174.900 -0.026 0.000 0.990 130 G CA 0.573 45.655 45.100 -0.031 0.000 0.671 130 G HN 0.319 nan 8.290 nan 0.000 0.521 131 K N -0.631 119.748 120.400 -0.034 0.000 2.266 131 K HA 0.085 4.406 4.320 0.001 0.000 0.209 131 K C 0.376 176.972 176.600 -0.007 0.000 1.065 131 K CA -0.075 56.198 56.287 -0.023 0.000 0.946 131 K CB 0.183 32.663 32.500 -0.032 0.000 1.069 131 K HN 0.183 nan 8.250 nan 0.000 0.472 132 D N 2.176 122.572 120.400 -0.007 0.000 2.346 132 D HA -0.050 4.591 4.640 0.001 0.000 0.267 132 D C 0.493 176.826 176.300 0.055 0.000 1.320 132 D CA 0.556 54.573 54.000 0.028 0.000 0.951 132 D CB 1.092 41.913 40.800 0.036 0.000 1.079 132 D HN 0.170 nan 8.370 nan 0.000 0.509 133 T N 1.763 116.347 114.554 0.050 0.000 3.069 133 T HA 0.080 4.430 4.350 0.001 0.000 0.252 133 T C 1.400 176.137 174.700 0.062 0.000 1.053 133 T CA 0.376 62.506 62.100 0.050 0.000 0.964 133 T CB 0.231 69.116 68.868 0.029 0.000 1.005 133 T HN 0.195 nan 8.240 nan 0.000 0.532 134 K N -0.030 120.420 120.400 0.084 0.000 2.167 134 K HA 0.174 4.494 4.320 0.001 0.000 0.203 134 K C 1.533 178.210 176.600 0.129 0.000 1.052 134 K CA 0.935 57.278 56.287 0.092 0.000 0.956 134 K CB -0.250 32.304 32.500 0.089 0.000 0.735 134 K HN 0.323 nan 8.250 nan 0.000 0.451 135 F N 1.499 121.444 119.950 -0.008 0.000 2.113 135 F HA -0.104 4.423 4.527 0.000 0.000 0.297 135 F C 1.829 177.602 175.800 -0.045 0.000 1.103 135 F CA 0.789 58.771 58.000 -0.029 0.000 1.248 135 F CB -0.350 38.629 39.000 -0.036 0.000 0.999 135 F HN -0.101 nan 8.300 nan 0.000 0.475 136 L N 1.022 122.206 121.223 -0.064 0.000 2.042 136 L HA -0.217 4.123 4.340 0.001 0.000 0.210 136 L C 2.259 179.050 176.870 -0.132 0.000 1.076 136 L CA 1.975 56.730 54.840 -0.141 0.000 0.749 136 L CB -0.948 41.121 42.059 0.017 0.000 0.893 136 L HN 0.101 nan 8.230 nan 0.000 0.432 137 K N -1.263 119.105 120.400 -0.054 0.000 2.057 137 K HA -0.106 4.215 4.320 0.001 0.000 0.206 137 K C 1.904 178.504 176.600 0.001 0.000 1.050 137 K CA 1.747 58.026 56.287 -0.014 0.000 0.935 137 K CB -0.248 32.263 32.500 0.019 0.000 0.715 137 K HN 0.627 nan 8.250 nan 0.000 0.439 138 T N -1.349 113.186 114.554 -0.032 0.000 2.951 138 T HA -0.041 4.309 4.350 0.001 0.000 0.268 138 T C 1.987 176.656 174.700 -0.051 0.000 1.073 138 T CA 0.682 62.786 62.100 0.007 0.000 1.134 138 T CB -0.269 68.619 68.868 0.033 0.000 0.884 138 T HN -0.121 nan 8.240 nan 0.000 0.479 139 V N 1.379 121.145 119.914 -0.247 0.000 2.323 139 V HA 0.042 4.163 4.120 0.001 0.000 0.244 139 V C 2.681 178.735 176.094 -0.068 0.000 1.041 139 V CA 1.228 63.365 62.300 -0.272 0.000 1.025 139 V CB -0.600 30.853 31.823 -0.618 0.000 0.656 139 V HN 0.436 nan 8.190 nan 0.000 0.451 140 L N 0.239 121.448 121.223 -0.022 0.000 2.201 140 L HA -0.082 4.258 4.340 0.001 0.000 0.212 140 L C 1.808 178.792 176.870 0.189 0.000 1.105 140 L CA 1.167 56.106 54.840 0.164 0.000 0.775 140 L CB -0.403 41.823 42.059 0.278 0.000 0.913 140 L HN 0.413 nan 8.230 nan 0.000 0.440 141 N N -0.972 117.822 118.700 0.155 0.000 2.230 141 N HA 0.024 4.765 4.740 0.001 0.000 0.202 141 N C 0.376 175.947 175.510 0.102 0.000 1.119 141 N CA 0.082 53.202 53.050 0.117 0.000 0.851 141 N CB 0.587 39.156 38.487 0.136 0.000 0.990 141 N HN -0.003 nan 8.380 nan 0.000 0.497 142 S N 2.342 118.126 115.700 0.139 0.000 2.537 142 S HA 0.073 4.543 4.470 0.001 0.000 0.286 142 S C -1.084 173.597 174.600 0.134 0.000 1.299 142 S CA -1.088 57.230 58.200 0.197 0.000 1.067 142 S CB 1.161 64.556 63.200 0.324 0.000 0.864 142 S HN 0.182 nan 8.310 nan 0.000 0.494 143 P HA -0.024 nan 4.420 nan 0.000 0.218 143 P C -0.238 177.190 177.300 0.213 0.000 1.149 143 P CA 0.868 64.054 63.100 0.144 0.000 0.817 143 P CB 0.042 31.825 31.700 0.137 0.000 0.785 144 V N 0.268 120.282 119.914 0.167 0.000 2.760 144 V HA 0.463 4.584 4.120 0.001 0.000 0.309 144 V C -0.707 175.487 176.094 0.167 0.000 1.077 144 V CA -0.835 61.564 62.300 0.166 0.000 0.910 144 V CB 2.422 34.276 31.823 0.052 0.000 1.008 144 V HN -0.153 nan 8.190 nan 0.000 0.424 145 L N 4.768 126.095 121.223 0.173 0.000 2.438 145 L HA 0.754 5.094 4.340 0.001 0.000 0.270 145 L C -0.927 176.034 176.870 0.152 0.000 0.972 145 L CA -0.217 54.742 54.840 0.199 0.000 0.831 145 L CB 2.196 44.364 42.059 0.183 0.000 1.273 145 L HN 0.474 nan 8.230 nan 0.000 0.405 146 V N 6.566 126.567 119.914 0.145 0.000 2.333 146 V HA 0.349 4.469 4.120 0.001 0.000 0.274 146 V C 0.096 176.167 176.094 -0.039 0.000 1.028 146 V CA -0.355 61.986 62.300 0.068 0.000 0.851 146 V CB 1.134 33.039 31.823 0.136 0.000 1.000 146 V HN 0.567 nan 8.190 nan 0.000 0.456 147 L N 4.349 125.568 121.223 -0.007 0.000 2.315 147 L HA 0.380 4.721 4.340 0.001 0.000 0.278 147 L C 0.109 176.940 176.870 -0.066 0.000 1.088 147 L CA -0.274 54.544 54.840 -0.036 0.000 0.899 147 L CB 0.628 42.687 42.059 -0.001 0.000 1.277 147 L HN 0.597 nan 8.230 nan 0.000 0.431 148 D N 2.841 123.133 120.400 -0.179 0.000 2.348 148 D HA 0.016 4.656 4.640 0.001 0.000 0.253 148 D C 0.406 176.690 176.300 -0.027 0.000 1.161 148 D CA 0.337 54.273 54.000 -0.107 0.000 0.876 148 D CB 0.593 41.283 40.800 -0.183 0.000 1.160 148 D HN 0.420 nan 8.370 nan 0.000 0.459 149 D N 2.568 122.981 120.400 0.022 0.000 2.775 149 D HA -0.198 4.442 4.640 0.001 0.000 0.235 149 D C -0.347 175.960 176.300 0.012 0.000 1.120 149 D CA 0.113 54.132 54.000 0.032 0.000 0.708 149 D CB -0.707 40.117 40.800 0.040 0.000 1.084 149 D HN 0.366 nan 8.370 nan 0.000 0.434 150 L N -0.160 121.069 121.223 0.009 0.000 2.449 150 L HA 0.352 4.692 4.340 0.001 0.000 0.266 150 L C 1.468 178.333 176.870 -0.010 0.000 1.321 150 L CA 1.794 56.629 54.840 -0.008 0.000 1.194 150 L CB -0.497 41.562 42.059 -0.001 0.000 1.384 150 L HN 0.358 nan 8.230 nan 0.000 0.438 151 G N 1.025 109.812 108.800 -0.021 0.000 2.192 151 G HA2 -0.233 3.728 3.960 0.001 0.000 0.193 151 G HA3 -0.233 3.728 3.960 0.001 0.000 0.193 151 G C 0.340 175.234 174.900 -0.011 0.000 0.999 151 G CA -0.037 45.044 45.100 -0.032 0.000 0.659 151 G HN 0.722 nan 8.290 nan 0.000 0.503 152 S N 1.515 117.223 115.700 0.014 0.000 2.599 152 S HA 0.408 4.878 4.470 0.001 0.000 0.303 152 S C 0.586 175.188 174.600 0.004 0.000 1.267 152 S CA 0.854 59.068 58.200 0.023 0.000 1.055 152 S CB 0.859 64.083 63.200 0.040 0.000 0.790 152 S HN 1.055 nan 8.310 nan 0.000 0.500 153 E N 0.408 120.610 120.200 0.003 0.000 9.197 153 E HA -0.172 4.178 4.350 0.001 0.000 0.478 153 E C -0.574 176.010 176.600 -0.027 0.000 1.409 153 E CA 0.472 56.868 56.400 -0.007 0.000 2.454 153 E CB -0.231 29.470 29.700 0.001 0.000 1.029 153 E HN 0.837 nan 8.360 nan 0.000 0.289 154 R N 0.636 121.116 120.500 -0.033 0.000 2.407 154 R HA 0.663 5.003 4.340 0.001 0.000 0.303 154 R C -0.132 176.116 176.300 -0.088 0.000 0.981 154 R CA -0.717 55.351 56.100 -0.052 0.000 0.905 154 R CB 0.812 31.089 30.300 -0.037 0.000 1.099 154 R HN 0.269 nan 8.270 nan 0.000 0.459 155 L N 2.456 123.604 121.223 -0.125 0.000 2.280 155 L HA 0.275 4.615 4.340 0.001 0.000 0.287 155 L C 0.211 176.949 176.870 -0.219 0.000 1.023 155 L CA -0.812 53.900 54.840 -0.213 0.000 0.819 155 L CB 1.781 43.703 42.059 -0.228 0.000 1.212 155 L HN 0.789 nan 8.230 nan 0.000 0.420 156 S N 0.218 115.757 115.700 -0.268 0.000 2.555 156 S HA -0.023 4.447 4.470 0.001 0.000 0.293 156 S C 0.731 175.175 174.600 -0.260 0.000 1.248 156 S CA -0.472 57.597 58.200 -0.218 0.000 1.096 156 S CB 0.603 63.697 63.200 -0.177 0.000 0.881 156 S HN 0.750 nan 8.310 nan 0.000 0.498 157 D N 2.209 122.544 120.400 -0.109 0.000 7.104 157 D HA -0.289 4.351 4.640 0.001 0.000 0.271 157 D C 1.457 177.738 176.300 -0.031 0.000 2.027 157 D CA 2.967 56.940 54.000 -0.045 0.000 0.665 157 D CB -0.445 40.374 40.800 0.031 0.000 0.492 157 D HN 0.960 nan 8.370 nan 0.000 1.055 158 W N 0.743 122.024 121.300 -0.032 0.000 2.409 158 W HA -0.087 4.574 4.660 0.000 0.000 0.299 158 W C 1.816 178.301 176.519 -0.058 0.000 1.203 158 W CA 0.965 58.287 57.345 -0.037 0.000 1.298 158 W CB -0.980 28.467 29.460 -0.023 0.000 1.127 158 W HN 0.160 nan 8.180 nan 0.000 0.528 159 Q N 0.738 119.895 119.800 -1.071 0.000 2.084 159 Q HA -0.153 4.187 4.340 0.001 0.000 0.202 159 Q C 2.380 178.153 176.000 -0.378 0.000 0.978 159 Q CA 1.577 56.867 55.803 -0.856 0.000 0.844 159 Q CB -0.486 27.586 28.738 -1.109 0.000 0.898 159 Q HN 0.095 nan 8.270 nan 0.000 0.426 160 R N 1.439 121.755 120.500 -0.308 0.000 2.112 160 R HA -0.197 4.143 4.340 0.001 0.000 0.242 160 R C 1.982 178.232 176.300 -0.084 0.000 1.137 160 R CA 1.778 57.781 56.100 -0.162 0.000 0.944 160 R CB -0.691 29.533 30.300 -0.127 0.000 0.857 160 R HN 0.533 nan 8.270 nan 0.000 0.435 161 E N 0.656 120.828 120.200 -0.046 0.000 2.058 161 E HA -0.163 4.187 4.350 0.001 0.000 0.194 161 E C 2.267 178.898 176.600 0.052 0.000 0.997 161 E CA 1.191 57.599 56.400 0.013 0.000 0.801 161 E CB -0.262 29.462 29.700 0.040 0.000 0.746 161 E HN 0.265 nan 8.360 nan 0.000 0.450 162 L N 0.702 121.961 121.223 0.059 0.000 2.042 162 L HA -0.221 4.119 4.340 0.001 0.000 0.210 162 L C 2.534 179.461 176.870 0.095 0.000 1.076 162 L CA 1.042 55.949 54.840 0.113 0.000 0.749 162 L CB -0.480 41.639 42.059 0.100 0.000 0.893 162 L HN 0.180 nan 8.230 nan 0.000 0.432 163 I N -0.994 119.577 120.570 0.002 0.000 2.142 163 I HA -0.315 3.855 4.170 0.001 0.000 0.240 163 I C 2.867 178.993 176.117 0.015 0.000 1.078 163 I CA 1.404 62.694 61.300 -0.017 0.000 1.343 163 I CB -0.386 37.576 38.000 -0.064 0.000 1.046 163 I HN 0.184 nan 8.210 nan 0.000 0.405 164 S N -0.067 115.645 115.700 0.021 0.000 2.374 164 S HA -0.281 4.189 4.470 0.001 0.000 0.227 164 S C 2.145 176.806 174.600 0.102 0.000 1.037 164 S CA 1.626 59.847 58.200 0.034 0.000 1.024 164 S CB -0.471 62.742 63.200 0.021 0.000 0.861 164 S HN 0.451 nan 8.310 nan 0.000 0.456 165 Y N 1.707 122.005 120.300 -0.003 0.000 2.097 165 Y HA -0.096 4.455 4.550 0.000 0.000 0.282 165 Y C 1.970 177.904 175.900 0.056 0.000 1.152 165 Y CA 1.676 59.785 58.100 0.016 0.000 1.136 165 Y CB -0.699 37.759 38.460 -0.003 0.000 0.975 165 Y HN 0.306 nan 8.280 nan 0.000 0.498 166 I N -0.624 119.912 120.570 -0.057 0.000 2.394 166 I HA -0.280 3.891 4.170 0.001 0.000 0.251 166 I C 2.313 178.408 176.117 -0.037 0.000 1.136 166 I CA 1.214 62.435 61.300 -0.131 0.000 1.425 166 I CB -0.227 37.735 38.000 -0.062 0.000 1.079 166 I HN 0.224 nan 8.210 nan 0.000 0.425 167 I N -0.142 120.425 120.570 -0.005 0.000 2.406 167 I HA -0.202 3.968 4.170 0.001 0.000 0.249 167 I C 2.416 178.561 176.117 0.046 0.000 1.122 167 I CA 1.100 62.410 61.300 0.016 0.000 1.431 167 I CB -0.248 37.751 38.000 -0.001 0.000 1.087 167 I HN 0.164 nan 8.210 nan 0.000 0.424 168 T N 0.180 114.759 114.554 0.041 0.000 2.720 168 T HA -0.257 4.093 4.350 0.001 0.000 0.268 168 T C 1.780 176.578 174.700 0.164 0.000 1.037 168 T CA 1.556 63.706 62.100 0.085 0.000 1.144 168 T CB -0.408 68.514 68.868 0.089 0.000 0.864 168 T HN 0.289 nan 8.240 nan 0.000 0.444 169 Y N 2.218 122.470 120.300 -0.079 0.000 2.145 169 Y HA -0.065 4.485 4.550 0.000 0.000 0.286 169 Y C 2.392 178.272 175.900 -0.033 0.000 1.145 169 Y CA 1.142 59.179 58.100 -0.106 0.000 1.148 169 Y CB -0.314 37.969 38.460 -0.294 0.000 0.981 169 Y HN 0.053 nan 8.280 nan 0.000 0.507 170 R N -1.691 118.715 120.500 -0.157 0.000 2.148 170 R HA -0.165 4.175 4.340 0.001 0.000 0.223 170 R C 2.082 178.334 176.300 -0.080 0.000 1.088 170 R CA 1.263 57.241 56.100 -0.203 0.000 0.985 170 R CB -0.645 29.610 30.300 -0.075 0.000 0.880 170 R HN 0.468 nan 8.270 nan 0.000 0.451 171 Y N 2.063 122.302 120.300 -0.101 0.000 2.133 171 Y HA -0.149 4.402 4.550 0.001 0.000 0.287 171 Y C 1.863 177.719 175.900 -0.073 0.000 1.134 171 Y CA 1.497 59.560 58.100 -0.061 0.000 1.133 171 Y CB -0.105 38.341 38.460 -0.024 0.000 0.987 171 Y HN -0.033 nan 8.280 nan 0.000 0.502 172 N N 0.503 119.246 118.700 0.071 0.000 2.166 172 N HA -0.160 4.580 4.740 0.001 0.000 0.186 172 N C 0.433 175.861 175.510 -0.136 0.000 1.019 172 N CA 1.393 54.433 53.050 -0.016 0.000 0.856 172 N CB -0.422 38.130 38.487 0.107 0.000 0.993 172 N HN 0.455 nan 8.380 nan 0.000 0.426 173 N N 1.017 119.580 118.700 -0.229 0.000 2.279 173 N HA 0.168 4.909 4.740 0.001 0.000 0.226 173 N C -0.142 175.234 175.510 -0.224 0.000 1.126 173 N CA -0.101 52.795 53.050 -0.257 0.000 0.846 173 N CB 0.345 38.559 38.487 -0.457 0.000 1.050 173 N HN 0.152 nan 8.380 nan 0.000 0.502 174 L N 0.224 121.321 121.223 -0.210 0.000 3.879 174 L HA -0.277 4.064 4.340 0.001 0.000 0.481 174 L C -0.412 176.372 176.870 -0.142 0.000 1.232 174 L CA 1.000 55.733 54.840 -0.179 0.000 0.736 174 L CB -1.159 40.801 42.059 -0.165 0.000 1.511 174 L HN 0.064 nan 8.230 nan 0.000 0.830 175 K N 0.975 121.294 120.400 -0.135 0.000 2.265 175 K HA 0.411 4.731 4.320 0.001 0.000 0.267 175 K C 0.461 177.063 176.600 0.002 0.000 0.994 175 K CA -0.342 55.898 56.287 -0.078 0.000 0.860 175 K CB 1.731 34.153 32.500 -0.130 0.000 1.099 175 K HN 0.251 nan 8.250 nan 0.000 0.448 176 S N 1.581 117.326 115.700 0.076 0.000 2.488 176 S HA 0.099 4.570 4.470 0.001 0.000 0.278 176 S C 0.272 174.985 174.600 0.189 0.000 1.259 176 S CA -0.460 57.846 58.200 0.177 0.000 1.061 176 S CB 0.826 64.237 63.200 0.352 0.000 0.910 176 S HN 0.540 nan 8.310 nan 0.000 0.491 177 T N 3.418 118.061 114.554 0.149 0.000 2.879 177 T HA 0.565 4.916 4.350 0.001 0.000 0.290 177 T C -0.715 174.039 174.700 0.091 0.000 0.993 177 T CA -0.739 61.429 62.100 0.113 0.000 0.975 177 T CB 0.169 69.082 68.868 0.076 0.000 0.981 177 T HN 0.627 nan 8.240 nan 0.000 0.439 178 I N 5.776 126.401 120.570 0.091 0.000 2.377 178 I HA 0.547 4.718 4.170 0.001 0.000 0.293 178 I C -0.419 175.748 176.117 0.083 0.000 0.987 178 I CA -0.834 60.507 61.300 0.068 0.000 1.185 178 I CB 1.656 39.721 38.000 0.107 0.000 1.341 178 I HN 0.541 nan 8.210 nan 0.000 0.455 179 I N 4.687 125.305 120.570 0.079 0.000 2.608 179 I HA 0.409 4.579 4.170 0.001 0.000 0.295 179 I C -0.305 175.912 176.117 0.167 0.000 1.049 179 I CA -0.396 60.956 61.300 0.087 0.000 1.063 179 I CB 2.557 40.584 38.000 0.046 0.000 1.248 179 I HN 0.542 nan 8.210 nan 0.000 0.424 180 T N 0.482 115.122 114.554 0.142 0.000 2.861 180 T HA 0.693 5.044 4.350 0.001 0.000 0.287 180 T C -0.581 174.182 174.700 0.105 0.000 1.003 180 T CA -0.677 61.523 62.100 0.166 0.000 0.977 180 T CB 1.954 70.900 68.868 0.129 0.000 0.996 180 T HN 0.563 nan 8.240 nan 0.000 0.448 181 T N 2.021 116.643 114.554 0.113 0.000 2.883 181 T HA 0.456 4.806 4.350 0.001 0.000 0.301 181 T C -1.277 173.493 174.700 0.116 0.000 1.158 181 T CA -0.798 61.358 62.100 0.094 0.000 1.007 181 T CB 1.694 70.612 68.868 0.084 0.000 1.186 181 T HN 0.770 nan 8.240 nan 0.000 0.499 182 N N 2.160 120.926 118.700 0.109 0.000 2.455 182 N HA 0.333 5.073 4.740 0.001 0.000 0.280 182 N C -1.717 173.903 175.510 0.183 0.000 1.055 182 N CA -0.063 53.062 53.050 0.125 0.000 0.961 182 N CB 0.977 39.515 38.487 0.086 0.000 1.121 182 N HN 0.625 nan 8.380 nan 0.000 0.476 183 Y N 1.396 121.720 120.300 0.041 0.000 2.492 183 Y HA 0.282 4.833 4.550 0.002 0.000 0.346 183 Y C 0.535 176.455 175.900 0.032 0.000 0.997 183 Y CA -0.365 57.755 58.100 0.035 0.000 1.025 183 Y CB 1.552 40.036 38.460 0.040 0.000 1.263 183 Y HN 0.581 nan 8.280 nan 0.000 0.454 184 S N 3.095 118.590 115.700 -0.341 0.000 2.882 184 S HA 0.329 4.800 4.470 0.001 0.000 0.258 184 S C -0.446 174.015 174.600 -0.231 0.000 1.081 184 S CA -0.222 57.863 58.200 -0.192 0.000 0.886 184 S CB 0.110 63.238 63.200 -0.119 0.000 0.855 184 S HN 0.419 nan 8.310 nan 0.000 0.467 185 L N 2.289 123.274 121.223 -0.397 0.000 2.292 185 L HA 0.477 4.818 4.340 0.001 0.000 0.284 185 L C 1.034 177.794 176.870 -0.182 0.000 1.065 185 L CA -0.311 54.383 54.840 -0.245 0.000 0.806 185 L CB 1.317 43.253 42.059 -0.205 0.000 1.175 185 L HN 0.277 nan 8.230 nan 0.000 0.431 186 Q N 1.805 121.585 119.800 -0.033 0.000 2.394 186 Q HA 0.149 4.489 4.340 0.001 0.000 0.218 186 Q C 0.348 176.407 176.000 0.098 0.000 0.907 186 Q CA 0.177 56.010 55.803 0.050 0.000 0.919 186 Q CB 0.639 29.395 28.738 0.030 0.000 1.051 186 Q HN 0.553 nan 8.270 nan 0.000 0.538 192 S N 1.964 117.644 115.700 -0.033 0.000 2.412 192 S HA -0.151 4.319 4.470 0.001 0.000 0.246 192 S C 1.613 176.229 174.600 0.027 0.000 1.073 192 S CA 2.256 60.449 58.200 -0.011 0.000 1.186 192 S CB -0.555 62.648 63.200 0.006 0.000 1.084 192 S HN 0.554 nan 8.310 nan 0.000 0.434 193 V N 0.797 120.731 119.914 0.033 0.000 3.578 193 V HA 0.224 4.345 4.120 0.001 0.000 0.290 193 V C 2.009 178.125 176.094 0.038 0.000 1.376 193 V CA 0.177 62.505 62.300 0.047 0.000 1.083 193 V CB -0.239 31.613 31.823 0.049 0.000 0.911 193 V HN 0.296 nan 8.190 nan 0.000 0.433 194 R N 0.995 121.529 120.500 0.056 0.000 2.062 194 R HA -0.018 4.323 4.340 0.001 0.000 0.229 194 R C 2.150 178.531 176.300 0.134 0.000 1.128 194 R CA 1.524 57.690 56.100 0.111 0.000 0.960 194 R CB -0.170 30.238 30.300 0.181 0.000 0.855 194 R HN 0.438 nan 8.270 nan 0.000 0.432 195 I N 0.880 121.445 120.570 -0.009 0.000 2.399 195 I HA -0.274 3.897 4.170 0.001 0.000 0.254 195 I C 1.976 178.087 176.117 -0.010 0.000 1.146 195 I CA 1.083 62.264 61.300 -0.198 0.000 1.412 195 I CB -0.238 37.424 38.000 -0.564 0.000 1.076 195 I HN 0.189 nan 8.210 nan 0.000 0.432 196 S N 0.825 116.527 115.700 0.004 0.000 2.357 196 S HA -0.058 4.412 4.470 0.001 0.000 0.221 196 S C 2.234 176.790 174.600 -0.073 0.000 1.031 196 S CA 1.327 59.478 58.200 -0.081 0.000 0.982 196 S CB -0.197 62.944 63.200 -0.098 0.000 0.853 196 S HN 0.568 nan 8.310 nan 0.000 0.458 197 A N 1.096 123.908 122.820 -0.012 0.000 2.021 197 A HA -0.006 4.315 4.320 0.001 0.000 0.216 197 A C 1.787 179.381 177.584 0.016 0.000 1.163 197 A CA 1.330 53.360 52.037 -0.011 0.000 0.676 197 A CB -0.498 18.505 19.000 0.005 0.000 0.818 197 A HN 0.435 nan 8.150 nan 0.000 0.453 198 D N -0.157 120.287 120.400 0.073 0.000 2.097 198 D HA -0.129 4.511 4.640 0.001 0.000 0.197 198 D C 1.807 178.147 176.300 0.068 0.000 0.984 198 D CA 0.918 54.979 54.000 0.102 0.000 0.826 198 D CB -0.089 40.855 40.800 0.241 0.000 0.973 198 D HN 0.198 nan 8.370 nan 0.000 0.460 199 L N 0.475 121.733 121.223 0.059 0.000 2.046 199 L HA -0.068 4.272 4.340 0.001 0.000 0.208 199 L C 2.493 179.344 176.870 -0.032 0.000 1.077 199 L CA 1.532 56.381 54.840 0.016 0.000 0.747 199 L CB -1.407 40.650 42.059 -0.004 0.000 0.896 199 L HN 0.111 nan 8.230 nan 0.000 0.432 200 A N 0.089 122.873 122.820 -0.059 0.000 1.978 200 A HA -0.220 4.100 4.320 0.001 0.000 0.220 200 A C 2.467 180.022 177.584 -0.049 0.000 1.170 200 A CA 1.928 53.920 52.037 -0.074 0.000 0.636 200 A CB -0.603 18.343 19.000 -0.090 0.000 0.810 200 A HN 0.592 nan 8.150 nan 0.000 0.448 201 S N 0.326 116.009 115.700 -0.029 0.000 2.442 201 S HA -0.180 4.290 4.470 0.001 0.000 0.236 201 S C 1.678 176.260 174.600 -0.029 0.000 1.007 201 S CA 1.249 59.434 58.200 -0.024 0.000 0.965 201 S CB -0.324 62.869 63.200 -0.011 0.000 0.773 201 S HN 0.802 nan 8.310 nan 0.000 0.504 202 R N -0.506 119.975 120.500 -0.032 0.000 2.521 202 R HA 0.462 4.803 4.340 0.001 0.000 0.289 202 R C 1.514 177.780 176.300 -0.057 0.000 0.936 202 R CA -0.065 56.009 56.100 -0.043 0.000 1.089 202 R CB -0.232 30.046 30.300 -0.036 0.000 1.348 202 R HN 0.353 nan 8.270 nan 0.000 0.536 203 L N 0.767 121.958 121.223 -0.054 0.000 2.470 203 L HA 0.342 4.683 4.340 0.001 0.000 0.219 203 L C 0.513 177.342 176.870 -0.068 0.000 1.071 203 L CA 0.772 55.573 54.840 -0.064 0.000 0.850 203 L CB 0.517 42.541 42.059 -0.059 0.000 1.040 203 L HN 0.478 nan 8.230 nan 0.000 0.475 204 G N -0.035 108.726 108.800 -0.066 0.000 2.784 204 G HA2 -0.155 3.806 3.960 0.001 0.000 0.686 204 G HA3 -0.155 3.806 3.960 0.001 0.000 0.686 204 G C 0.180 175.029 174.900 -0.086 0.000 1.156 204 G CA -0.561 44.498 45.100 -0.068 0.000 0.757 204 G HN -0.008 nan 8.290 nan 0.000 0.642 205 E N 0.841 120.991 120.200 -0.083 0.000 2.097 205 E HA -0.204 4.147 4.350 0.001 0.000 0.196 205 E C 2.248 178.775 176.600 -0.121 0.000 1.000 205 E CA 1.745 58.083 56.400 -0.102 0.000 0.804 205 E CB -0.099 29.553 29.700 -0.081 0.000 0.740 205 E HN 0.568 nan 8.360 nan 0.000 0.454 206 N N 0.669 119.307 118.700 -0.104 0.000 2.058 206 N HA -0.132 4.608 4.740 0.001 0.000 0.191 206 N C 1.839 177.259 175.510 -0.151 0.000 1.037 206 N CA 1.494 54.473 53.050 -0.119 0.000 0.848 206 N CB -0.170 38.261 38.487 -0.093 0.000 1.021 206 N HN -0.042 nan 8.380 nan 0.000 0.422 207 V N -0.148 119.690 119.914 -0.126 0.000 2.343 207 V HA -0.147 3.973 4.120 0.001 0.000 0.247 207 V C 2.358 178.372 176.094 -0.134 0.000 1.051 207 V CA 1.271 63.498 62.300 -0.122 0.000 1.036 207 V CB -0.500 31.273 31.823 -0.083 0.000 0.654 207 V HN 0.175 nan 8.190 nan 0.000 0.451 208 V N -0.154 119.665 119.914 -0.160 0.000 2.358 208 V HA -0.238 3.883 4.120 0.001 0.000 0.246 208 V C 2.725 178.625 176.094 -0.323 0.000 1.047 208 V CA 2.281 64.440 62.300 -0.235 0.000 1.035 208 V CB -0.524 31.133 31.823 -0.276 0.000 0.658 208 V HN 0.658 nan 8.190 nan 0.000 0.452 209 S N -0.249 115.292 115.700 -0.266 0.000 2.359 209 S HA -0.282 4.188 4.470 0.001 0.000 0.224 209 S C 2.066 176.604 174.600 -0.103 0.000 1.035 209 S CA 2.005 60.087 58.200 -0.197 0.000 1.018 209 S CB -0.241 62.869 63.200 -0.150 0.000 0.876 209 S HN 0.642 nan 8.310 nan 0.000 0.448 210 K N 0.439 120.722 120.400 -0.195 0.000 2.026 210 K HA 0.015 4.335 4.320 0.001 0.000 0.208 210 K C 2.116 178.742 176.600 0.043 0.000 1.048 210 K CA 1.626 57.755 56.287 -0.263 0.000 0.929 210 K CB -0.459 31.679 32.500 -0.603 0.000 0.713 210 K HN 0.423 nan 8.250 nan 0.000 0.439 211 I N 0.416 121.012 120.570 0.043 0.000 2.315 211 I HA -0.307 3.864 4.170 0.001 0.000 0.251 211 I C 1.939 178.239 176.117 0.306 0.000 1.125 211 I CA 1.269 62.662 61.300 0.155 0.000 1.392 211 I CB -0.178 37.900 38.000 0.131 0.000 1.065 211 I HN 0.166 nan 8.210 nan 0.000 0.424 212 Y N 0.737 121.034 120.300 -0.006 0.000 2.395 212 Y HA -0.027 4.523 4.550 0.001 0.000 0.293 212 Y C 1.684 177.599 175.900 0.025 0.000 1.123 212 Y CA 0.190 58.286 58.100 -0.007 0.000 1.227 212 Y CB -0.443 38.006 38.460 -0.018 0.000 1.012 212 Y HN 0.318 nan 8.280 nan 0.000 0.552 216 E N 0.981 121.060 120.200 -0.202 0.000 2.249 216 E HA 0.374 4.725 4.350 0.001 0.000 0.280 216 E C -0.928 175.480 176.600 -0.320 0.000 1.016 216 E CA -0.632 55.624 56.400 -0.240 0.000 0.830 216 E CB 1.013 30.606 29.700 -0.178 0.000 1.081 216 E HN 0.429 nan 8.360 nan 0.000 0.395 217 L N 5.739 126.768 121.223 -0.323 0.000 2.281 217 L HA 0.301 4.641 4.340 0.001 0.000 0.285 217 L C -1.201 175.514 176.870 -0.258 0.000 1.074 217 L CA -0.011 54.638 54.840 -0.318 0.000 0.817 217 L CB 0.664 42.517 42.059 -0.344 0.000 1.168 217 L HN 0.537 nan 8.230 nan 0.000 0.434 218 L N 6.536 127.592 121.223 -0.278 0.000 2.353 218 L HA 0.424 4.764 4.340 0.001 0.000 0.270 218 L C -0.727 176.105 176.870 -0.063 0.000 1.003 218 L CA -0.759 53.969 54.840 -0.186 0.000 0.862 218 L CB 1.607 43.501 42.059 -0.275 0.000 1.221 218 L HN 0.262 nan 8.230 nan 0.000 0.430 219 V N 4.870 124.761 119.914 -0.038 0.000 2.408 219 V HA 0.294 4.415 4.120 0.001 0.000 0.267 219 V C 0.327 176.454 176.094 0.055 0.000 1.047 219 V CA -0.015 62.288 62.300 0.006 0.000 0.937 219 V CB 1.209 33.022 31.823 -0.016 0.000 0.999 219 V HN 0.484 nan 8.190 nan 0.000 0.472 220 I N 6.156 126.785 120.570 0.097 0.000 2.354 220 I HA 0.457 4.627 4.170 0.001 0.000 0.292 220 I C 0.320 176.494 176.117 0.094 0.000 0.989 220 I CA -0.211 61.153 61.300 0.107 0.000 1.188 220 I CB 1.233 39.316 38.000 0.138 0.000 1.342 220 I HN 0.564 nan 8.210 nan 0.000 0.457 221 K N 0.000 120.448 120.400 0.081 0.000 2.780 221 K HA 0.000 4.320 4.320 0.001 0.000 0.191 221 K CA 0.000 56.330 56.287 0.071 0.000 0.838 221 K CB 0.000 32.538 32.500 0.063 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543