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 3gh8_1_F DATA FIRST_RESID 66 DATA SEQUENCE SVEHIPFSHT RYPEQEMRMR SQEFYELLNK RRSVRFISSE HVPMEVIENV DATA SEQUENCE IKAAGTAPSG AHTEPWTFVV VKDPDMKHKI REIIEEEEEI NYMKRMGKRW DATA SEQUENCE VTDLKKLRTN WIKEYLDTAP VLILIFKQVH GFAANGKKKV HYYNEISVSI DATA SEQUENCE ACGLLLAALQ NAGLVTVTTT PLNCGPRLRV LLGRPSHEKL LVLLPVGYPS DATA SEQUENCE RDATVPDLKR KALDQIMVTV 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 66 S HA 0.000 nan 4.470 nan 0.000 0.327 66 S C 0.000 174.639 174.600 0.065 0.000 1.055 66 S CA 0.000 58.230 58.200 0.049 0.000 1.107 66 S CB 0.000 63.229 63.200 0.048 0.000 0.593 67 V N 0.390 120.350 119.914 0.077 0.000 6.977 67 V HA 0.512 4.631 4.120 -0.001 0.000 0.059 67 V C -1.920 174.237 176.094 0.105 0.000 0.824 67 V CA 0.727 63.091 62.300 0.106 0.000 0.593 67 V CB 0.172 32.049 31.823 0.090 0.000 1.032 67 V HN 1.100 nan 8.190 nan 0.000 0.734 68 E N 1.128 121.449 120.200 0.202 0.000 7.481 68 E HA -0.051 4.299 4.350 -0.001 0.000 0.194 68 E C -1.037 175.641 176.600 0.130 0.000 0.897 68 E CA 0.320 56.804 56.400 0.140 0.000 1.689 68 E CB -1.629 28.105 29.700 0.057 0.000 0.894 68 E HN 0.731 nan 8.360 nan 0.000 0.265 69 H N 4.703 123.777 119.070 0.005 0.000 2.467 69 H HA 0.609 5.165 4.556 -0.001 0.000 0.326 69 H C 0.620 175.959 175.328 0.018 0.000 1.094 69 H CA -0.330 55.723 56.048 0.007 0.000 1.253 69 H CB 1.241 31.003 29.762 0.001 0.000 1.439 69 H HN 0.469 nan 8.280 nan 0.000 0.479 70 I N 1.025 121.644 120.570 0.082 0.000 2.693 70 I HA 0.456 4.625 4.170 -0.001 0.000 0.303 70 I C -2.223 173.950 176.117 0.094 0.000 1.025 70 I CA -2.384 58.959 61.300 0.072 0.000 1.086 70 I CB 1.905 39.931 38.000 0.044 0.000 1.268 70 I HN 0.352 nan 8.210 nan 0.000 0.440 71 P HA -0.001 nan 4.420 nan 0.000 0.261 71 P C -0.899 176.477 177.300 0.125 0.000 1.173 71 P CA 0.326 63.479 63.100 0.089 0.000 0.760 71 P CB 0.149 31.875 31.700 0.044 0.000 0.783 72 F N 3.045 122.998 119.950 0.005 0.000 2.405 72 F HA 0.187 4.713 4.527 -0.002 0.000 0.358 72 F C 0.821 176.635 175.800 0.022 0.000 1.151 72 F CA -0.828 57.175 58.000 0.004 0.000 1.161 72 F CB 0.355 39.351 39.000 -0.007 0.000 1.245 72 F HN 0.238 nan 8.300 nan 0.000 0.545 73 S N 6.847 122.234 115.700 -0.521 0.000 2.507 73 S HA 0.013 4.482 4.470 -0.001 0.000 0.299 73 S C -0.425 173.615 174.600 -0.933 0.000 1.214 73 S CA -0.065 57.804 58.200 -0.551 0.000 1.137 73 S CB -0.773 62.253 63.200 -0.291 0.000 1.009 73 S HN 0.822 nan 8.310 nan 0.000 0.512 74 H N 3.073 121.679 119.070 -0.774 0.000 2.622 74 H HA 0.416 4.972 4.556 -0.001 0.000 0.363 74 H C -0.723 174.412 175.328 -0.322 0.000 1.151 74 H CA -0.495 55.198 56.048 -0.592 0.000 1.184 74 H CB 1.973 31.496 29.762 -0.399 0.000 1.643 74 H HN 0.575 nan 8.280 nan 0.000 0.531 75 T N 4.404 118.371 114.554 -0.977 0.000 2.842 75 T HA 0.309 4.658 4.350 -0.001 0.000 0.308 75 T C -0.431 173.654 174.700 -1.025 0.000 1.041 75 T CA -0.766 60.882 62.100 -0.754 0.000 0.964 75 T CB 0.094 68.662 68.868 -0.501 0.000 0.972 75 T HN 0.624 nan 8.240 nan 0.000 0.460 76 R N 3.858 123.979 120.500 -0.631 0.000 2.404 76 R HA 0.536 4.875 4.340 -0.001 0.000 0.291 76 R C -1.252 174.854 176.300 -0.325 0.000 1.025 76 R CA -0.581 55.297 56.100 -0.370 0.000 0.991 76 R CB 0.791 31.053 30.300 -0.063 0.000 1.053 76 R HN 0.684 nan 8.270 nan 0.000 0.479 77 Y N 3.656 123.945 120.300 -0.018 0.000 2.364 77 Y HA 0.349 4.898 4.550 -0.002 0.000 0.340 77 Y C -1.766 174.137 175.900 0.004 0.000 0.975 77 Y CA -2.775 55.316 58.100 -0.015 0.000 1.089 77 Y CB 1.715 40.167 38.460 -0.014 0.000 1.192 77 Y HN 0.543 nan 8.280 nan 0.000 0.454 78 P HA -0.027 nan 4.420 nan 0.000 0.262 78 P C 0.390 177.742 177.300 0.087 0.000 1.199 78 P CA 0.377 63.535 63.100 0.096 0.000 0.763 78 P CB 0.622 32.363 31.700 0.067 0.000 0.790 79 E N 1.685 121.928 120.200 0.071 0.000 2.315 79 E HA -0.370 3.980 4.350 -0.001 0.000 0.215 79 E C 1.428 178.049 176.600 0.035 0.000 1.069 79 E CA 1.531 57.964 56.400 0.054 0.000 0.859 79 E CB -0.091 29.634 29.700 0.041 0.000 0.743 79 E HN 0.489 nan 8.360 nan 0.000 0.469 80 Q N 0.852 120.669 119.800 0.028 0.000 2.020 80 Q HA -0.134 4.205 4.340 -0.001 0.000 0.198 80 Q C 1.853 177.851 176.000 -0.003 0.000 0.974 80 Q CA 1.691 57.501 55.803 0.013 0.000 0.829 80 Q CB -0.278 28.467 28.738 0.012 0.000 0.894 80 Q HN 0.368 nan 8.270 nan 0.000 0.433 81 E N -0.813 119.381 120.200 -0.010 0.000 2.160 81 E HA -0.184 4.165 4.350 -0.001 0.000 0.195 81 E C 1.908 178.438 176.600 -0.117 0.000 0.991 81 E CA 1.057 57.416 56.400 -0.069 0.000 0.810 81 E CB -0.016 29.637 29.700 -0.077 0.000 0.742 81 E HN 0.391 nan 8.360 nan 0.000 0.466 82 M N -0.295 119.279 119.600 -0.045 0.000 2.059 82 M HA -0.155 4.324 4.480 -0.001 0.000 0.259 82 M C 2.506 178.796 176.300 -0.016 0.000 1.072 82 M CA 1.431 56.717 55.300 -0.023 0.000 1.117 82 M CB -0.356 32.281 32.600 0.062 0.000 1.320 82 M HN 0.000 nan 8.290 nan 0.000 0.408 83 R N -0.065 120.437 120.500 0.002 0.000 2.134 83 R HA -0.235 4.104 4.340 -0.001 0.000 0.248 83 R C 2.117 178.418 176.300 0.002 0.000 1.143 83 R CA 2.134 58.238 56.100 0.006 0.000 0.957 83 R CB -0.347 29.958 30.300 0.008 0.000 0.867 83 R HN 0.333 nan 8.270 nan 0.000 0.441 84 M N -0.601 118.987 119.600 -0.020 0.000 2.077 84 M HA -0.143 4.336 4.480 -0.001 0.000 0.261 84 M C 2.173 178.461 176.300 -0.019 0.000 1.070 84 M CA 1.710 56.998 55.300 -0.020 0.000 1.125 84 M CB 0.001 32.579 32.600 -0.036 0.000 1.339 84 M HN 0.037 nan 8.290 nan 0.000 0.409 85 R N -0.527 119.928 120.500 -0.075 0.000 2.120 85 R HA -0.096 4.243 4.340 -0.001 0.000 0.234 85 R C 2.286 178.602 176.300 0.027 0.000 1.123 85 R CA 1.736 57.789 56.100 -0.078 0.000 0.975 85 R CB -0.714 29.442 30.300 -0.240 0.000 0.866 85 R HN 0.492 nan 8.270 nan 0.000 0.446 86 S N 0.574 116.297 115.700 0.039 0.000 2.406 86 S HA -0.166 4.303 4.470 -0.001 0.000 0.228 86 S C 2.034 176.742 174.600 0.180 0.000 1.020 86 S CA 0.740 59.011 58.200 0.119 0.000 0.965 86 S CB -0.052 63.194 63.200 0.076 0.000 0.798 86 S HN 0.157 nan 8.310 nan 0.000 0.488 87 Q N 1.943 121.820 119.800 0.127 0.000 2.002 87 Q HA -0.162 4.177 4.340 -0.001 0.000 0.204 87 Q C 1.983 178.090 176.000 0.178 0.000 0.988 87 Q CA 2.342 58.239 55.803 0.156 0.000 0.843 87 Q CB -0.613 28.179 28.738 0.090 0.000 0.908 87 Q HN 0.769 nan 8.270 nan 0.000 0.420 88 E N -0.743 119.529 120.200 0.121 0.000 2.058 88 E HA -0.198 4.152 4.350 -0.001 0.000 0.194 88 E C 1.844 178.517 176.600 0.121 0.000 0.997 88 E CA 1.237 57.692 56.400 0.092 0.000 0.801 88 E CB -0.386 29.355 29.700 0.068 0.000 0.746 88 E HN 0.413 nan 8.360 nan 0.000 0.450 89 F N 0.333 120.300 119.950 0.029 0.000 2.216 89 F HA -0.262 4.264 4.527 -0.002 0.000 0.300 89 F C 2.315 178.150 175.800 0.059 0.000 1.085 89 F CA 1.294 59.313 58.000 0.031 0.000 1.326 89 F CB -0.026 38.998 39.000 0.040 0.000 1.027 89 F HN 0.077 nan 8.300 nan 0.000 0.497 90 Y N 1.140 121.463 120.300 0.037 0.000 2.220 90 Y HA -0.137 4.412 4.550 -0.001 0.000 0.291 90 Y C 2.122 177.963 175.900 -0.098 0.000 1.129 90 Y CA 1.938 60.010 58.100 -0.047 0.000 1.161 90 Y CB -0.890 37.581 38.460 0.018 0.000 0.997 90 Y HN 0.134 nan 8.280 nan 0.000 0.522 91 E N 0.454 120.389 120.200 -0.442 0.000 2.153 91 E HA -0.193 4.156 4.350 -0.001 0.000 0.194 91 E C 2.298 178.674 176.600 -0.373 0.000 0.988 91 E CA 1.150 57.249 56.400 -0.501 0.000 0.811 91 E CB -0.258 29.323 29.700 -0.199 0.000 0.746 91 E HN 0.520 nan 8.360 nan 0.000 0.466 92 L N 0.327 121.371 121.223 -0.298 0.000 2.017 92 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 92 L C 2.078 178.752 176.870 -0.326 0.000 1.073 92 L CA 0.921 55.601 54.840 -0.267 0.000 0.745 92 L CB -0.045 41.855 42.059 -0.264 0.000 0.894 92 L HN 0.236 nan 8.230 nan 0.000 0.432 93 L N -0.019 120.937 121.223 -0.446 0.000 2.156 93 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 93 L C 2.174 178.869 176.870 -0.291 0.000 1.095 93 L CA 1.392 56.002 54.840 -0.383 0.000 0.770 93 L CB -1.263 40.537 42.059 -0.431 0.000 0.914 93 L HN 0.297 nan 8.230 nan 0.000 0.439 94 N N 0.225 118.684 118.700 -0.402 0.000 2.166 94 N HA -0.194 4.545 4.740 -0.001 0.000 0.186 94 N C 1.525 176.902 175.510 -0.222 0.000 1.019 94 N CA 1.148 53.986 53.050 -0.353 0.000 0.856 94 N CB 0.012 38.127 38.487 -0.621 0.000 0.993 94 N HN 0.264 nan 8.380 nan 0.000 0.426 95 K N 0.059 120.331 120.400 -0.214 0.000 2.585 95 K HA -0.057 4.262 4.320 -0.001 0.000 0.194 95 K C 0.567 177.102 176.600 -0.108 0.000 1.037 95 K CA 0.108 56.313 56.287 -0.137 0.000 0.964 95 K CB 0.063 32.491 32.500 -0.120 0.000 0.787 95 K HN 0.158 nan 8.250 nan 0.000 0.488 96 R N 1.752 122.180 120.500 -0.120 0.000 2.438 96 R HA 0.129 4.468 4.340 -0.001 0.000 0.287 96 R C -0.533 175.725 176.300 -0.070 0.000 1.077 96 R CA -0.035 56.009 56.100 -0.093 0.000 1.034 96 R CB 0.526 30.764 30.300 -0.103 0.000 0.993 96 R HN -0.041 nan 8.270 nan 0.000 0.459 97 R N 1.739 122.204 120.500 -0.057 0.000 2.707 97 R HA 0.238 4.577 4.340 -0.001 0.000 0.272 97 R C -1.004 175.264 176.300 -0.053 0.000 1.011 97 R CA -0.905 55.168 56.100 -0.044 0.000 0.893 97 R CB 2.065 32.348 30.300 -0.029 0.000 1.233 97 R HN 0.607 nan 8.270 nan 0.000 0.464 98 S N 0.854 116.520 115.700 -0.056 0.000 2.505 98 S HA 0.296 4.765 4.470 -0.001 0.000 0.276 98 S C 0.161 174.703 174.600 -0.096 0.000 1.274 98 S CA -0.590 57.559 58.200 -0.085 0.000 1.053 98 S CB 0.808 63.958 63.200 -0.083 0.000 0.919 98 S HN 0.252 nan 8.310 nan 0.000 0.490 99 V N 4.680 124.515 119.914 -0.131 0.000 2.495 99 V HA 0.421 4.540 4.120 -0.001 0.000 0.298 99 V C 0.597 176.523 176.094 -0.280 0.000 1.031 99 V CA -0.721 61.504 62.300 -0.126 0.000 0.871 99 V CB 1.571 33.364 31.823 -0.050 0.000 0.988 99 V HN 0.871 nan 8.190 nan 0.000 0.432 100 R N 3.036 123.267 120.500 -0.449 0.000 2.577 100 R HA 0.360 4.699 4.340 -0.001 0.000 0.344 100 R C -1.142 174.621 176.300 -0.894 0.000 1.037 100 R CA 0.102 55.763 56.100 -0.731 0.000 1.102 100 R CB 0.441 30.303 30.300 -0.730 0.000 1.313 100 R HN 0.589 nan 8.270 nan 0.000 0.561 101 F N 0.810 120.778 119.950 0.030 0.000 2.771 101 F HA 0.442 4.968 4.527 -0.002 0.000 0.365 101 F C -0.400 175.430 175.800 0.050 0.000 1.169 101 F CA -0.950 57.090 58.000 0.066 0.000 1.093 101 F CB 0.924 39.951 39.000 0.044 0.000 1.363 101 F HN -0.218 nan 8.300 nan 0.000 0.496 102 I N 1.773 122.457 120.570 0.190 0.000 2.433 102 I HA 0.369 4.538 4.170 -0.001 0.000 0.292 102 I C 0.404 176.611 176.117 0.150 0.000 1.001 102 I CA -0.434 60.944 61.300 0.131 0.000 1.119 102 I CB 1.979 40.020 38.000 0.068 0.000 1.289 102 I HN 0.560 nan 8.210 nan 0.000 0.438 103 S N 3.331 119.121 115.700 0.149 0.000 2.600 103 S HA 0.178 4.647 4.470 -0.001 0.000 0.265 103 S C 1.025 175.709 174.600 0.140 0.000 1.325 103 S CA 0.131 58.414 58.200 0.140 0.000 1.002 103 S CB 0.834 64.121 63.200 0.144 0.000 0.921 103 S HN 0.700 nan 8.310 nan 0.000 0.554 104 S N 0.675 116.447 115.700 0.119 0.000 2.554 104 S HA 0.244 4.713 4.470 -0.001 0.000 0.226 104 S C -0.031 174.648 174.600 0.131 0.000 0.980 104 S CA -0.612 57.656 58.200 0.114 0.000 0.939 104 S CB -0.515 62.739 63.200 0.090 0.000 0.832 104 S HN 0.820 nan 8.310 nan 0.000 0.486 105 E N 2.553 122.848 120.200 0.159 0.000 2.608 105 E HA -0.101 4.248 4.350 -0.001 0.000 0.259 105 E C 0.181 176.926 176.600 0.241 0.000 0.951 105 E CA 0.201 56.715 56.400 0.190 0.000 0.945 105 E CB 0.038 29.852 29.700 0.190 0.000 0.916 105 E HN 0.722 nan 8.360 nan 0.000 0.477 106 H N 1.554 120.694 119.070 0.117 0.000 3.115 106 H HA 0.086 4.644 4.556 0.003 0.000 0.324 106 H C -0.382 175.035 175.328 0.149 0.000 1.007 106 H CA -0.398 55.712 56.048 0.103 0.000 1.385 106 H CB 0.444 30.248 29.762 0.070 0.000 1.351 106 H HN 0.243 nan 8.280 nan 0.000 0.592 107 V N 2.989 122.638 119.914 -0.441 0.000 2.581 107 V HA 0.491 4.610 4.120 -0.001 0.000 0.303 107 V C -2.458 173.219 176.094 -0.696 0.000 1.041 107 V CA -2.552 59.490 62.300 -0.430 0.000 0.907 107 V CB 1.412 33.051 31.823 -0.307 0.000 0.994 107 V HN 0.829 nan 8.190 nan 0.000 0.442 108 P HA 0.134 nan 4.420 nan 0.000 0.267 108 P C 0.410 177.639 177.300 -0.117 0.000 1.209 108 P CA -0.171 62.839 63.100 -0.150 0.000 0.763 108 P CB 0.997 32.707 31.700 0.017 0.000 0.816 109 M N 3.401 122.965 119.600 -0.060 0.000 2.159 109 M HA -0.167 4.312 4.480 -0.001 0.000 0.263 109 M C 1.936 178.219 176.300 -0.028 0.000 1.063 109 M CA 1.699 56.976 55.300 -0.038 0.000 1.110 109 M CB -1.190 31.412 32.600 0.004 0.000 1.374 109 M HN 0.487 nan 8.290 nan 0.000 0.411 110 E N -1.085 119.109 120.200 -0.010 0.000 2.130 110 E HA -0.182 4.167 4.350 -0.001 0.000 0.196 110 E C 1.705 178.288 176.600 -0.029 0.000 0.998 110 E CA 1.710 58.104 56.400 -0.010 0.000 0.806 110 E CB -0.026 29.677 29.700 0.005 0.000 0.738 110 E HN 0.376 nan 8.360 nan 0.000 0.459 111 V N 1.077 120.967 119.914 -0.040 0.000 2.323 111 V HA -0.239 3.880 4.120 -0.001 0.000 0.244 111 V C 2.329 178.377 176.094 -0.077 0.000 1.041 111 V CA 1.258 63.525 62.300 -0.056 0.000 1.025 111 V CB -0.379 31.407 31.823 -0.062 0.000 0.656 111 V HN 0.365 nan 8.190 nan 0.000 0.451 112 I N 0.267 120.786 120.570 -0.085 0.000 2.118 112 I HA -0.264 3.905 4.170 -0.001 0.000 0.241 112 I C 2.551 178.614 176.117 -0.091 0.000 1.070 112 I CA 1.754 63.001 61.300 -0.089 0.000 1.327 112 I CB -1.434 36.521 38.000 -0.076 0.000 1.034 112 I HN 0.470 nan 8.210 nan 0.000 0.405 113 E N 0.808 120.966 120.200 -0.070 0.000 2.086 113 E HA -0.279 4.070 4.350 -0.001 0.000 0.200 113 E C 1.857 178.403 176.600 -0.089 0.000 1.012 113 E CA 1.705 58.063 56.400 -0.071 0.000 0.812 113 E CB -0.267 29.409 29.700 -0.039 0.000 0.743 113 E HN 0.511 nan 8.360 nan 0.000 0.453 114 N N 0.210 118.866 118.700 -0.075 0.000 2.223 114 N HA -0.128 4.611 4.740 -0.001 0.000 0.185 114 N C 1.946 177.395 175.510 -0.102 0.000 1.016 114 N CA 1.307 54.313 53.050 -0.074 0.000 0.863 114 N CB -0.226 38.231 38.487 -0.049 0.000 0.983 114 N HN 0.232 nan 8.380 nan 0.000 0.429 115 V N -1.734 118.106 119.914 -0.123 0.000 2.788 115 V HA 0.090 4.210 4.120 -0.001 0.000 0.251 115 V C 1.837 177.783 176.094 -0.247 0.000 1.068 115 V CA 0.899 63.113 62.300 -0.144 0.000 1.090 115 V CB -0.445 31.305 31.823 -0.121 0.000 0.710 115 V HN 0.104 nan 8.190 nan 0.000 0.467 116 I N -0.045 120.340 120.570 -0.308 0.000 2.333 116 I HA -0.093 4.076 4.170 -0.001 0.000 0.246 116 I C 2.781 178.615 176.117 -0.471 0.000 1.106 116 I CA 1.341 62.298 61.300 -0.570 0.000 1.411 116 I CB -0.383 37.284 38.000 -0.554 0.000 1.082 116 I HN 0.211 nan 8.210 nan 0.000 0.420 117 K N 1.189 121.436 120.400 -0.255 0.000 2.034 117 K HA -0.266 4.053 4.320 -0.001 0.000 0.214 117 K C 2.255 178.767 176.600 -0.146 0.000 1.051 117 K CA 1.979 58.175 56.287 -0.152 0.000 0.931 117 K CB -0.465 31.986 32.500 -0.082 0.000 0.715 117 K HN 0.331 nan 8.250 nan 0.000 0.446 118 A N 1.535 124.270 122.820 -0.141 0.000 1.883 118 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 118 A C 2.443 179.931 177.584 -0.160 0.000 1.186 118 A CA 2.179 54.150 52.037 -0.110 0.000 0.624 118 A CB -0.851 18.102 19.000 -0.078 0.000 0.822 118 A HN 0.399 nan 8.150 nan 0.000 0.444 119 A N -0.499 122.163 122.820 -0.262 0.000 1.892 119 A HA 0.015 4.334 4.320 -0.001 0.000 0.218 119 A C 2.397 179.728 177.584 -0.421 0.000 1.188 119 A CA 2.073 53.916 52.037 -0.324 0.000 0.631 119 A CB -1.557 17.183 19.000 -0.434 0.000 0.822 119 A HN 0.989 nan 8.150 nan 0.000 0.447 120 G N -0.857 107.700 108.800 -0.406 0.000 2.586 120 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.215 120 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.215 120 G C 1.272 176.202 174.900 0.049 0.000 1.128 120 G CA 1.602 46.597 45.100 -0.174 0.000 0.774 120 G HN 0.806 nan 8.290 nan 0.000 0.543 121 T N -2.180 112.361 114.554 -0.022 0.000 3.219 121 T HA 0.620 4.969 4.350 -0.001 0.000 0.249 121 T C 0.934 175.693 174.700 0.099 0.000 1.099 121 T CA 0.255 62.397 62.100 0.071 0.000 0.988 121 T CB 0.293 69.182 68.868 0.036 0.000 0.999 121 T HN 0.309 nan 8.240 nan 0.000 0.550 122 A N 2.959 125.819 122.820 0.068 0.000 2.322 122 A HA 0.676 4.995 4.320 -0.001 0.000 0.269 122 A C -1.921 175.865 177.584 0.337 0.000 1.094 122 A CA -1.745 50.350 52.037 0.097 0.000 0.807 122 A CB 0.178 19.103 19.000 -0.126 0.000 1.047 122 A HN 0.368 nan 8.150 nan 0.000 0.487 123 P HA 0.302 nan 4.420 nan 0.000 0.271 123 P C -0.399 177.106 177.300 0.343 0.000 1.244 123 P CA 0.026 63.276 63.100 0.250 0.000 0.793 123 P CB 0.803 32.581 31.700 0.130 0.000 0.984 124 S N -1.835 113.996 115.700 0.218 0.000 2.543 124 S HA 0.540 5.009 4.470 -0.001 0.000 0.274 124 S C -0.180 174.475 174.600 0.091 0.000 1.149 124 S CA -0.691 57.582 58.200 0.122 0.000 0.866 124 S CB 0.752 63.877 63.200 -0.125 0.000 1.111 124 S HN 0.606 nan 8.310 nan 0.000 0.457 125 G N 1.026 109.894 108.800 0.114 0.000 2.254 125 G HA2 0.523 4.482 3.960 -0.001 0.000 0.253 125 G HA3 0.523 4.482 3.960 -0.001 0.000 0.253 125 G C 1.036 176.043 174.900 0.179 0.000 1.246 125 G CA 0.122 45.334 45.100 0.186 0.000 0.946 125 G HN 2.343 nan 8.290 nan 0.000 0.474 126 A N 2.503 125.399 122.820 0.127 0.000 2.704 126 A HA -0.202 4.118 4.320 -0.001 0.000 0.299 126 A C 1.092 178.775 177.584 0.165 0.000 1.507 126 A CA 1.727 53.833 52.037 0.115 0.000 0.776 126 A CB -2.303 16.769 19.000 0.119 0.000 1.027 126 A HN 2.769 nan 8.150 nan 0.000 0.475 127 H N -1.612 117.463 119.070 0.008 0.000 2.506 127 H HA -0.178 4.377 4.556 -0.002 0.000 0.323 127 H C 1.079 176.362 175.328 -0.074 0.000 1.076 127 H CA 2.459 58.493 56.048 -0.023 0.000 1.108 127 H CB -1.393 28.364 29.762 -0.007 0.000 1.569 127 H HN 1.333 nan 8.280 nan 0.000 0.399 128 T N -2.324 112.067 114.554 -0.272 0.000 3.001 128 T HA 0.128 4.477 4.350 -0.001 0.000 0.251 128 T C 0.740 175.009 174.700 -0.719 0.000 1.040 128 T CA 0.238 62.077 62.100 -0.436 0.000 0.985 128 T CB 0.146 68.796 68.868 -0.364 0.000 1.011 128 T HN 0.578 nan 8.240 nan 0.000 0.509 129 E N 2.166 121.835 120.200 -0.885 0.000 2.228 129 E HA -0.109 4.240 4.350 -0.001 0.000 0.213 129 E C -2.126 173.517 176.600 -1.596 0.000 1.282 129 E CA 0.314 55.801 56.400 -1.523 0.000 0.707 129 E CB -1.048 28.181 29.700 -0.785 0.000 1.150 129 E HN 0.516 nan 8.360 nan 0.000 0.362 130 P HA -0.017 nan 4.420 nan 0.000 0.254 130 P C -0.846 176.298 177.300 -0.260 0.000 1.631 130 P CA 0.234 62.906 63.100 -0.713 0.000 0.861 130 P CB -0.819 30.532 31.700 -0.582 0.000 1.663 131 W N -1.134 120.119 121.300 -0.079 0.000 2.736 131 W HA 0.697 5.356 4.660 -0.002 0.000 0.335 131 W C -0.867 175.578 176.519 -0.124 0.000 1.059 131 W CA -1.298 55.945 57.345 -0.170 0.000 1.226 131 W CB 0.118 29.410 29.460 -0.280 0.000 1.416 131 W HN -0.347 nan 8.180 nan 0.000 0.505 132 T N 3.232 117.823 114.554 0.060 0.000 2.840 132 T HA 0.498 4.847 4.350 -0.001 0.000 0.287 132 T C -1.424 173.277 174.700 0.002 0.000 0.991 132 T CA -0.496 61.673 62.100 0.115 0.000 0.964 132 T CB 0.429 69.340 68.868 0.072 0.000 0.954 132 T HN 0.225 nan 8.240 nan 0.000 0.438 133 F N 2.201 122.264 119.950 0.188 0.000 2.385 133 F HA 0.499 5.026 4.527 -0.001 0.000 0.360 133 F C 0.212 176.096 175.800 0.140 0.000 1.122 133 F CA -1.001 57.089 58.000 0.150 0.000 1.090 133 F CB 1.115 40.159 39.000 0.074 0.000 1.150 133 F HN 0.171 nan 8.300 nan 0.000 0.472 134 V N 5.160 125.263 119.914 0.314 0.000 2.350 134 V HA 0.301 4.420 4.120 -0.001 0.000 0.276 134 V C -0.161 176.048 176.094 0.192 0.000 1.028 134 V CA -0.726 61.709 62.300 0.225 0.000 0.860 134 V CB 1.412 33.375 31.823 0.233 0.000 0.990 134 V HN 0.459 nan 8.190 nan 0.000 0.453 135 V N 6.438 126.437 119.914 0.142 0.000 2.370 135 V HA 0.404 4.523 4.120 -0.001 0.000 0.279 135 V C -0.096 176.048 176.094 0.083 0.000 1.029 135 V CA -0.351 62.010 62.300 0.103 0.000 0.870 135 V CB 1.852 33.719 31.823 0.074 0.000 0.984 135 V HN 0.616 nan 8.190 nan 0.000 0.451 136 V N 6.020 125.981 119.914 0.078 0.000 2.378 136 V HA 0.417 4.536 4.120 -0.001 0.000 0.288 136 V C 0.551 176.680 176.094 0.058 0.000 1.016 136 V CA -0.511 61.831 62.300 0.069 0.000 0.840 136 V CB 1.418 33.288 31.823 0.078 0.000 0.994 136 V HN 0.857 nan 8.190 nan 0.000 0.431 137 K N 1.393 121.824 120.400 0.052 0.000 2.350 137 K HA 0.129 4.448 4.320 -0.001 0.000 0.196 137 K C 0.420 177.052 176.600 0.053 0.000 1.084 137 K CA -0.077 56.239 56.287 0.048 0.000 0.967 137 K CB 0.402 32.928 32.500 0.043 0.000 0.950 137 K HN 0.774 nan 8.250 nan 0.000 0.512 138 D N 1.803 122.235 120.400 0.052 0.000 2.382 138 D HA 0.001 4.640 4.640 -0.001 0.000 0.259 138 D C -1.876 174.458 176.300 0.057 0.000 1.224 138 D CA -1.617 52.413 54.000 0.051 0.000 0.894 138 D CB 1.376 42.204 40.800 0.046 0.000 1.127 138 D HN -0.120 nan 8.370 nan 0.000 0.487 139 P HA -0.166 nan 4.420 nan 0.000 0.214 139 P C 0.665 178.012 177.300 0.077 0.000 1.163 139 P CA 1.441 64.577 63.100 0.060 0.000 0.889 139 P CB 0.014 31.738 31.700 0.039 0.000 0.790 140 D N -2.255 118.183 120.400 0.062 0.000 2.363 140 D HA -0.081 4.558 4.640 -0.001 0.000 0.220 140 D C 1.734 178.098 176.300 0.107 0.000 0.994 140 D CA 0.529 54.581 54.000 0.086 0.000 0.890 140 D CB -0.791 40.037 40.800 0.046 0.000 0.906 140 D HN 0.028 nan 8.370 nan 0.000 0.530 141 M N 0.332 119.981 119.600 0.082 0.000 2.287 141 M HA 0.104 4.584 4.480 -0.001 0.000 0.266 141 M C 1.696 178.044 176.300 0.079 0.000 1.079 141 M CA 1.267 56.611 55.300 0.073 0.000 1.146 141 M CB 0.035 32.670 32.600 0.058 0.000 1.374 141 M HN -0.173 nan 8.290 nan 0.000 0.435 142 K N -1.105 119.348 120.400 0.088 0.000 2.063 142 K HA -0.233 4.086 4.320 -0.001 0.000 0.208 142 K C 2.204 178.855 176.600 0.084 0.000 1.048 142 K CA 1.497 57.835 56.287 0.084 0.000 0.928 142 K CB -0.668 31.886 32.500 0.089 0.000 0.713 142 K HN 0.541 nan 8.250 nan 0.000 0.442 143 H N 1.377 120.459 119.070 0.021 0.000 2.421 143 H HA -0.054 4.502 4.556 -0.001 0.000 0.298 143 H C 1.605 176.940 175.328 0.013 0.000 1.087 143 H CA 1.427 57.482 56.048 0.013 0.000 1.330 143 H CB 0.429 30.198 29.762 0.013 0.000 1.388 143 H HN 0.121 nan 8.280 nan 0.000 0.526 144 K N 0.110 120.517 120.400 0.012 0.000 2.155 144 K HA -0.049 4.270 4.320 -0.001 0.000 0.203 144 K C 2.295 178.867 176.600 -0.047 0.000 1.052 144 K CA 0.710 56.981 56.287 -0.025 0.000 0.948 144 K CB 0.214 32.733 32.500 0.031 0.000 0.728 144 K HN 0.253 nan 8.250 nan 0.000 0.448 145 I N 1.118 121.675 120.570 -0.022 0.000 2.226 145 I HA -0.286 3.884 4.170 -0.001 0.000 0.245 145 I C 2.727 178.810 176.117 -0.056 0.000 1.100 145 I CA 1.233 62.525 61.300 -0.013 0.000 1.374 145 I CB -0.176 37.836 38.000 0.020 0.000 1.057 145 I HN 0.131 nan 8.210 nan 0.000 0.413 146 R N 1.119 121.553 120.500 -0.111 0.000 2.066 146 R HA -0.175 4.164 4.340 -0.001 0.000 0.232 146 R C 2.099 178.300 176.300 -0.165 0.000 1.131 146 R CA 1.563 57.572 56.100 -0.151 0.000 0.955 146 R CB -0.216 29.971 30.300 -0.188 0.000 0.851 146 R HN 0.342 nan 8.270 nan 0.000 0.432 147 E N 0.418 120.472 120.200 -0.242 0.000 2.086 147 E HA -0.273 4.076 4.350 -0.001 0.000 0.205 147 E C 2.041 178.593 176.600 -0.080 0.000 1.027 147 E CA 2.276 58.577 56.400 -0.164 0.000 0.830 147 E CB -0.296 29.303 29.700 -0.167 0.000 0.751 147 E HN 0.416 nan 8.360 nan 0.000 0.456 148 I N 0.628 121.162 120.570 -0.061 0.000 2.142 148 I HA -0.278 3.891 4.170 -0.001 0.000 0.240 148 I C 2.429 178.533 176.117 -0.021 0.000 1.078 148 I CA 1.081 62.363 61.300 -0.030 0.000 1.343 148 I CB -0.243 37.748 38.000 -0.014 0.000 1.046 148 I HN 0.103 nan 8.210 nan 0.000 0.405 149 I N 0.455 121.013 120.570 -0.021 0.000 2.163 149 I HA -0.305 3.864 4.170 -0.001 0.000 0.243 149 I C 2.517 178.642 176.117 0.015 0.000 1.085 149 I CA 1.621 62.918 61.300 -0.005 0.000 1.347 149 I CB -0.465 37.529 38.000 -0.010 0.000 1.044 149 I HN 0.276 nan 8.210 nan 0.000 0.408 150 E N 0.415 120.619 120.200 0.006 0.000 2.077 150 E HA -0.278 4.071 4.350 -0.001 0.000 0.193 150 E C 2.112 178.745 176.600 0.055 0.000 0.989 150 E CA 1.249 57.690 56.400 0.068 0.000 0.800 150 E CB -0.109 29.623 29.700 0.053 0.000 0.746 150 E HN 0.450 nan 8.360 nan 0.000 0.452 151 E N 0.425 120.625 120.200 0.000 0.000 2.049 151 E HA -0.231 4.118 4.350 -0.001 0.000 0.198 151 E C 1.958 178.527 176.600 -0.052 0.000 1.007 151 E CA 1.172 57.551 56.400 -0.034 0.000 0.809 151 E CB 0.188 29.867 29.700 -0.034 0.000 0.749 151 E HN 0.170 nan 8.360 nan 0.000 0.450 152 E N 0.056 120.240 120.200 -0.027 0.000 2.170 152 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 152 E C 1.944 178.532 176.600 -0.019 0.000 0.981 152 E CA 0.468 56.848 56.400 -0.033 0.000 0.830 152 E CB 0.031 29.717 29.700 -0.023 0.000 0.775 152 E HN 0.300 nan 8.360 nan 0.000 0.470 153 E N 1.117 121.344 120.200 0.046 0.000 2.106 153 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 153 E C 1.943 178.659 176.600 0.193 0.000 0.984 153 E CA 0.450 56.944 56.400 0.158 0.000 0.806 153 E CB -0.062 29.808 29.700 0.283 0.000 0.750 153 E HN 0.401 nan 8.360 nan 0.000 0.458 154 E N 0.530 120.698 120.200 -0.053 0.000 2.048 154 E HA -0.211 4.139 4.350 -0.001 0.000 0.202 154 E C 2.007 178.404 176.600 -0.339 0.000 1.021 154 E CA 1.202 57.243 56.400 -0.598 0.000 0.825 154 E CB 0.018 29.177 29.700 -0.900 0.000 0.756 154 E HN 0.093 nan 8.360 nan 0.000 0.454 155 I N 1.902 122.344 120.570 -0.215 0.000 2.335 155 I HA -0.252 3.917 4.170 -0.001 0.000 0.251 155 I C 1.923 177.969 176.117 -0.118 0.000 1.129 155 I CA 1.126 62.334 61.300 -0.153 0.000 1.402 155 I CB -1.564 36.370 38.000 -0.110 0.000 1.069 155 I HN 0.166 nan 8.210 nan 0.000 0.424 156 N N 0.400 119.039 118.700 -0.101 0.000 2.142 156 N HA -0.181 4.558 4.740 -0.001 0.000 0.186 156 N C 1.994 177.371 175.510 -0.222 0.000 1.023 156 N CA 1.293 54.236 53.050 -0.179 0.000 0.852 156 N CB -0.507 37.834 38.487 -0.244 0.000 0.998 156 N HN 0.378 nan 8.380 nan 0.000 0.424 157 Y N 1.161 121.367 120.300 -0.156 0.000 2.263 157 Y HA 0.068 4.617 4.550 -0.002 0.000 0.292 157 Y C 2.454 178.292 175.900 -0.103 0.000 1.130 157 Y CA 0.880 58.925 58.100 -0.092 0.000 1.179 157 Y CB -0.092 38.420 38.460 0.086 0.000 0.998 157 Y HN 0.008 nan 8.280 nan 0.000 0.532 158 M N 0.006 119.591 119.600 -0.025 0.000 2.156 158 M HA -0.117 4.363 4.480 -0.001 0.000 0.264 158 M C 1.293 177.566 176.300 -0.044 0.000 1.067 158 M CA 2.074 57.336 55.300 -0.063 0.000 1.131 158 M CB -0.273 32.237 32.600 -0.149 0.000 1.368 158 M HN 0.226 nan 8.290 nan 0.000 0.416 159 K N -1.605 118.758 120.400 -0.061 0.000 2.608 159 K HA 0.278 4.597 4.320 -0.001 0.000 0.209 159 K C 1.276 177.850 176.600 -0.043 0.000 1.369 159 K CA -0.188 56.073 56.287 -0.044 0.000 1.029 159 K CB 0.569 33.043 32.500 -0.043 0.000 1.139 159 K HN 0.020 nan 8.250 nan 0.000 0.623 160 R N 0.165 120.621 120.500 -0.073 0.000 2.342 160 R HA 0.375 4.714 4.340 -0.001 0.000 0.204 160 R C 1.639 177.913 176.300 -0.042 0.000 0.882 160 R CA 0.226 56.291 56.100 -0.058 0.000 1.041 160 R CB 0.165 30.420 30.300 -0.074 0.000 1.188 160 R HN 0.117 nan 8.270 nan 0.000 0.598 161 M N 0.142 119.661 119.600 -0.134 0.000 2.447 161 M HA 0.132 4.611 4.480 -0.001 0.000 0.264 161 M C 0.608 177.008 176.300 0.167 0.000 1.095 161 M CA 0.738 55.988 55.300 -0.084 0.000 1.125 161 M CB 0.467 32.675 32.600 -0.655 0.000 1.389 161 M HN 0.247 nan 8.290 nan 0.000 0.459 162 G N 0.868 109.705 108.800 0.061 0.000 2.733 162 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.686 162 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.686 162 G C 0.092 175.048 174.900 0.095 0.000 1.373 162 G CA -0.205 44.947 45.100 0.087 0.000 0.838 162 G HN 0.302 nan 8.290 nan 0.000 0.588 163 K N 0.035 120.480 120.400 0.075 0.000 2.074 163 K HA -0.165 4.154 4.320 -0.001 0.000 0.209 163 K C 2.731 179.393 176.600 0.104 0.000 1.048 163 K CA 1.730 58.063 56.287 0.077 0.000 0.926 163 K CB -0.158 32.377 32.500 0.059 0.000 0.713 163 K HN 0.395 nan 8.250 nan 0.000 0.444 164 R N 0.572 121.137 120.500 0.108 0.000 2.097 164 R HA -0.200 4.140 4.340 -0.001 0.000 0.236 164 R C 2.007 178.412 176.300 0.176 0.000 1.135 164 R CA 1.554 57.718 56.100 0.106 0.000 0.934 164 R CB -1.171 29.171 30.300 0.071 0.000 0.846 164 R HN 0.466 nan 8.270 nan 0.000 0.431 165 W N 1.031 122.318 121.300 -0.021 0.000 2.317 165 W HA -0.182 4.477 4.660 -0.001 0.000 0.318 165 W C 2.115 178.614 176.519 -0.033 0.000 1.227 165 W CA 1.266 58.588 57.345 -0.038 0.000 1.269 165 W CB -0.860 28.558 29.460 -0.070 0.000 1.155 165 W HN -0.082 nan 8.180 nan 0.000 0.484 166 V N 0.675 120.696 119.914 0.179 0.000 2.324 166 V HA -0.369 3.750 4.120 -0.001 0.000 0.250 166 V C 2.299 178.484 176.094 0.152 0.000 1.060 166 V CA 2.638 64.992 62.300 0.090 0.000 1.042 166 V CB -1.458 30.417 31.823 0.086 0.000 0.650 166 V HN 0.156 nan 8.190 nan 0.000 0.450 167 T N -0.723 113.917 114.554 0.142 0.000 2.821 167 T HA -0.166 4.183 4.350 -0.001 0.000 0.267 167 T C 1.542 176.315 174.700 0.121 0.000 1.046 167 T CA 1.482 63.651 62.100 0.116 0.000 1.139 167 T CB -0.364 68.558 68.868 0.091 0.000 0.871 167 T HN 0.464 nan 8.240 nan 0.000 0.454 168 D N 0.956 121.445 120.400 0.149 0.000 2.350 168 D HA 0.042 4.682 4.640 -0.001 0.000 0.216 168 D C 1.428 177.825 176.300 0.162 0.000 0.968 168 D CA 0.586 54.669 54.000 0.139 0.000 0.894 168 D CB -0.037 40.844 40.800 0.135 0.000 0.909 168 D HN 0.376 nan 8.370 nan 0.000 0.520 169 L N -0.208 121.128 121.223 0.187 0.000 2.693 169 L HA 0.169 4.508 4.340 -0.001 0.000 0.235 169 L C 2.002 178.963 176.870 0.152 0.000 1.127 169 L CA -0.102 54.846 54.840 0.180 0.000 0.914 169 L CB 0.422 42.602 42.059 0.200 0.000 1.193 169 L HN -0.203 nan 8.230 nan 0.000 0.502 170 K N 1.378 121.855 120.400 0.128 0.000 2.057 170 K HA -0.115 4.205 4.320 -0.001 0.000 0.206 170 K C 1.842 178.491 176.600 0.081 0.000 1.050 170 K CA 1.116 57.465 56.287 0.104 0.000 0.935 170 K CB 0.040 32.593 32.500 0.088 0.000 0.715 170 K HN 0.358 nan 8.250 nan 0.000 0.439 171 K N 0.788 121.233 120.400 0.076 0.000 2.442 171 K HA -0.092 4.227 4.320 -0.001 0.000 0.198 171 K C 1.603 178.242 176.600 0.065 0.000 1.044 171 K CA 1.042 57.366 56.287 0.062 0.000 0.948 171 K CB -0.103 32.430 32.500 0.055 0.000 0.762 171 K HN 0.149 nan 8.250 nan 0.000 0.472 172 L N 0.012 121.282 121.223 0.079 0.000 2.590 172 L HA 0.239 4.578 4.340 -0.001 0.000 0.227 172 L C 0.541 177.455 176.870 0.073 0.000 1.099 172 L CA -0.205 54.680 54.840 0.075 0.000 0.872 172 L CB -0.064 42.042 42.059 0.079 0.000 1.088 172 L HN 0.092 nan 8.230 nan 0.000 0.479 173 R N -0.787 119.756 120.500 0.071 0.000 3.963 173 R HA -0.133 4.206 4.340 -0.001 0.000 0.394 173 R C 0.279 176.588 176.300 0.015 0.000 1.131 173 R CA 0.834 56.961 56.100 0.046 0.000 1.059 173 R CB -2.561 27.773 30.300 0.058 0.000 1.614 173 R HN 0.492 nan 8.270 nan 0.000 0.546 174 T N -0.069 114.507 114.554 0.036 0.000 2.907 174 T HA 0.412 4.761 4.350 -0.001 0.000 0.298 174 T C 0.558 175.157 174.700 -0.169 0.000 1.017 174 T CA -0.193 61.904 62.100 -0.005 0.000 1.118 174 T CB 1.495 70.428 68.868 0.109 0.000 0.948 174 T HN 0.364 nan 8.240 nan 0.000 0.531 175 N N 1.025 119.468 118.700 -0.428 0.000 3.255 175 N HA 0.421 5.160 4.740 -0.001 0.000 0.359 175 N C 0.361 175.419 175.510 -0.753 0.000 1.463 175 N CA -1.187 51.292 53.050 -0.952 0.000 0.695 175 N CB -0.106 37.685 38.487 -1.161 0.000 1.581 175 N HN 0.817 nan 8.380 nan 0.000 0.622 176 W N -1.127 119.840 121.300 -0.555 0.000 3.256 176 W HA 0.549 5.208 4.660 -0.002 0.000 0.269 176 W C -0.548 175.873 176.519 -0.164 0.000 1.310 176 W CA -0.709 56.486 57.345 -0.250 0.000 1.673 176 W CB -0.218 29.148 29.460 -0.156 0.000 1.115 176 W HN 0.061 nan 8.180 nan 0.000 0.686 177 I N 3.503 123.761 120.570 -0.519 0.000 2.312 177 I HA 0.135 4.304 4.170 -0.001 0.000 0.291 177 I C 0.076 176.035 176.117 -0.263 0.000 1.031 177 I CA -0.390 60.713 61.300 -0.328 0.000 1.293 177 I CB 0.873 38.649 38.000 -0.374 0.000 1.403 177 I HN -0.189 nan 8.210 nan 0.000 0.484 178 K N 6.754 126.984 120.400 -0.283 0.000 2.724 178 K HA 0.151 4.470 4.320 -0.001 0.000 0.198 178 K C 0.734 176.976 176.600 -0.597 0.000 1.099 178 K CA -0.141 55.811 56.287 -0.559 0.000 1.025 178 K CB 0.698 32.821 32.500 -0.628 0.000 1.509 178 K HN 0.543 nan 8.250 nan 0.000 0.564 179 E N 0.491 120.497 120.200 -0.324 0.000 2.130 179 E HA -0.240 4.109 4.350 -0.001 0.000 0.196 179 E C 1.094 177.622 176.600 -0.120 0.000 0.998 179 E CA 1.648 57.962 56.400 -0.144 0.000 0.806 179 E CB -0.044 29.657 29.700 0.003 0.000 0.738 179 E HN 0.564 nan 8.360 nan 0.000 0.459 180 Y N -0.594 119.709 120.300 0.005 0.000 2.384 180 Y HA -0.145 4.404 4.550 -0.002 0.000 0.289 180 Y C 1.810 177.716 175.900 0.010 0.000 1.152 180 Y CA 0.533 58.635 58.100 0.003 0.000 1.258 180 Y CB -0.601 37.833 38.460 -0.042 0.000 0.979 180 Y HN -0.013 nan 8.280 nan 0.000 0.549 181 L N 0.256 121.391 121.223 -0.147 0.000 2.131 181 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 181 L C 1.746 178.641 176.870 0.041 0.000 1.092 181 L CA 1.334 56.166 54.840 -0.013 0.000 0.759 181 L CB -0.413 41.572 42.059 -0.123 0.000 0.903 181 L HN 0.264 nan 8.230 nan 0.000 0.435 182 D N -0.950 119.474 120.400 0.039 0.000 2.202 182 D HA -0.096 4.543 4.640 -0.001 0.000 0.214 182 D C 2.317 178.669 176.300 0.087 0.000 0.967 182 D CA 1.844 55.898 54.000 0.089 0.000 0.871 182 D CB -0.246 40.624 40.800 0.116 0.000 1.020 182 D HN 0.284 nan 8.370 nan 0.000 0.474 183 T N 0.100 114.708 114.554 0.089 0.000 2.665 183 T HA -0.079 4.270 4.350 -0.001 0.000 0.268 183 T C 1.209 175.973 174.700 0.106 0.000 1.035 183 T CA 1.097 63.257 62.100 0.100 0.000 1.151 183 T CB -0.544 68.394 68.868 0.117 0.000 0.862 183 T HN 0.116 nan 8.240 nan 0.000 0.438 184 A N 3.435 126.328 122.820 0.123 0.000 2.498 184 A HA 0.425 4.744 4.320 -0.001 0.000 0.239 184 A C -0.628 177.002 177.584 0.076 0.000 1.068 184 A CA -1.031 51.066 52.037 0.101 0.000 0.766 184 A CB 0.266 19.332 19.000 0.110 0.000 1.003 184 A HN 0.402 nan 8.150 nan 0.000 0.497 185 P HA 0.074 nan 4.420 nan 0.000 0.227 185 P C -0.116 177.202 177.300 0.030 0.000 1.161 185 P CA 0.708 63.836 63.100 0.047 0.000 0.788 185 P CB 0.181 31.902 31.700 0.035 0.000 0.822 186 V N 0.773 120.697 119.914 0.017 0.000 2.668 186 V HA 0.297 4.416 4.120 -0.001 0.000 0.304 186 V C -0.430 175.680 176.094 0.028 0.000 1.071 186 V CA -0.663 61.645 62.300 0.013 0.000 0.894 186 V CB 2.650 34.460 31.823 -0.023 0.000 1.008 186 V HN -0.144 nan 8.190 nan 0.000 0.425 187 L N 5.565 126.817 121.223 0.049 0.000 2.313 187 L HA 0.636 4.975 4.340 -0.001 0.000 0.283 187 L C -0.679 176.232 176.870 0.068 0.000 1.013 187 L CA -0.529 54.348 54.840 0.061 0.000 0.816 187 L CB 1.933 44.040 42.059 0.079 0.000 1.236 187 L HN 0.478 nan 8.230 nan 0.000 0.419 188 I N 4.384 124.993 120.570 0.065 0.000 2.321 188 I HA 0.275 4.444 4.170 -0.001 0.000 0.291 188 I C -0.762 175.413 176.117 0.097 0.000 0.998 188 I CA -0.581 60.781 61.300 0.102 0.000 1.227 188 I CB 1.509 39.574 38.000 0.108 0.000 1.368 188 I HN 0.329 nan 8.210 nan 0.000 0.466 189 L N 7.926 129.230 121.223 0.134 0.000 2.276 189 L HA 0.427 4.767 4.340 -0.001 0.000 0.286 189 L C -0.297 176.616 176.870 0.070 0.000 1.024 189 L CA -0.131 54.747 54.840 0.063 0.000 0.826 189 L CB 1.046 43.187 42.059 0.138 0.000 1.211 189 L HN 0.427 nan 8.230 nan 0.000 0.422 190 I N 3.994 124.509 120.570 -0.092 0.000 2.337 190 I HA 0.245 4.414 4.170 -0.001 0.000 0.291 190 I C -0.439 175.533 176.117 -0.242 0.000 1.046 190 I CA 0.333 61.537 61.300 -0.160 0.000 1.324 190 I CB 0.082 37.968 38.000 -0.190 0.000 1.409 190 I HN 0.271 nan 8.210 nan 0.000 0.494 191 F N 5.890 125.751 119.950 -0.149 0.000 2.427 191 F HA 0.406 4.932 4.527 -0.002 0.000 0.346 191 F C 0.463 176.215 175.800 -0.080 0.000 1.120 191 F CA -0.915 57.031 58.000 -0.091 0.000 1.033 191 F CB 1.297 40.251 39.000 -0.077 0.000 1.126 191 F HN 0.368 nan 8.300 nan 0.000 0.462 192 K N 2.936 123.395 120.400 0.099 0.000 2.218 192 K HA 0.355 4.674 4.320 -0.001 0.000 0.276 192 K C -0.928 175.737 176.600 0.108 0.000 1.022 192 K CA -0.670 55.672 56.287 0.090 0.000 0.946 192 K CB 0.863 33.401 32.500 0.063 0.000 1.000 192 K HN 0.612 nan 8.250 nan 0.000 0.468 193 Q N 2.356 122.227 119.800 0.118 0.000 2.390 193 Q HA 0.064 4.403 4.340 -0.001 0.000 0.249 193 Q C 1.047 177.152 176.000 0.176 0.000 0.996 193 Q CA -0.599 55.308 55.803 0.174 0.000 0.899 193 Q CB 1.560 30.469 28.738 0.284 0.000 1.216 193 Q HN 0.720 nan 8.270 nan 0.000 0.465 194 V N 0.238 120.149 119.914 -0.004 0.000 2.515 194 V HA -0.134 3.985 4.120 -0.001 0.000 0.250 194 V C 0.402 176.407 176.094 -0.148 0.000 1.058 194 V CA 1.505 63.769 62.300 -0.060 0.000 1.064 194 V CB -0.907 30.868 31.823 -0.080 0.000 0.675 194 V HN 0.877 nan 8.190 nan 0.000 0.461 195 H N -2.036 116.861 119.070 -0.288 0.000 2.947 195 H HA 0.888 5.444 4.556 -0.001 0.000 0.290 195 H C -0.220 174.484 175.328 -1.042 0.000 1.430 195 H CA -0.479 55.063 56.048 -0.843 0.000 1.189 195 H CB 1.221 30.593 29.762 -0.650 0.000 1.875 195 H HN 0.323 nan 8.280 nan 0.000 0.568 196 G N -1.016 107.167 108.800 -1.029 0.000 2.788 196 G HA2 0.549 4.508 3.960 -0.001 0.000 0.293 196 G HA3 0.549 4.508 3.960 -0.001 0.000 0.293 196 G C -1.926 172.502 174.900 -0.786 0.000 1.392 196 G CA -1.047 43.684 45.100 -0.616 0.000 0.810 196 G HN 0.380 nan 8.290 nan 0.000 0.508 197 F N 0.135 120.029 119.950 -0.094 0.000 2.551 197 F HA 0.708 5.234 4.527 -0.002 0.000 0.316 197 F C 0.697 176.480 175.800 -0.028 0.000 1.089 197 F CA -0.687 57.266 58.000 -0.079 0.000 0.915 197 F CB 2.433 41.377 39.000 -0.092 0.000 1.186 197 F HN 0.651 nan 8.300 nan 0.000 0.456 198 A N 1.375 124.286 122.820 0.152 0.000 2.286 198 A HA 0.641 4.960 4.320 -0.001 0.000 0.286 198 A C 1.281 178.924 177.584 0.098 0.000 1.097 198 A CA 0.088 52.183 52.037 0.096 0.000 0.821 198 A CB 0.275 19.311 19.000 0.060 0.000 1.076 198 A HN 1.168 nan 8.150 nan 0.000 0.490 199 A N 1.421 124.281 122.820 0.067 0.000 1.942 199 A HA -0.316 4.003 4.320 -0.001 0.000 0.227 199 A C 1.627 179.234 177.584 0.038 0.000 1.445 199 A CA 2.507 54.572 52.037 0.047 0.000 0.704 199 A CB -1.135 17.887 19.000 0.038 0.000 0.841 199 A HN 1.148 nan 8.150 nan 0.000 0.495 200 N N -0.716 118.009 118.700 0.041 0.000 2.362 200 N HA 0.234 4.973 4.740 -0.001 0.000 0.204 200 N C 1.046 176.577 175.510 0.035 0.000 1.166 200 N CA 1.239 54.307 53.050 0.030 0.000 0.831 200 N CB -0.089 38.414 38.487 0.027 0.000 1.008 200 N HN 1.141 nan 8.380 nan 0.000 0.472 201 G N 0.536 109.370 108.800 0.058 0.000 2.189 201 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.267 201 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.267 201 G C -0.002 174.995 174.900 0.161 0.000 0.975 201 G CA 0.264 45.397 45.100 0.055 0.000 0.644 201 G HN 0.329 nan 8.290 nan 0.000 0.537 202 K N 1.051 121.531 120.400 0.132 0.000 2.218 202 K HA 0.392 4.711 4.320 -0.001 0.000 0.276 202 K C 0.953 177.604 176.600 0.085 0.000 1.022 202 K CA -0.552 55.800 56.287 0.108 0.000 0.946 202 K CB 0.772 33.290 32.500 0.030 0.000 1.000 202 K HN 0.355 nan 8.250 nan 0.000 0.468 203 K N 2.437 122.799 120.400 -0.063 0.000 2.561 203 K HA -0.098 4.221 4.320 -0.001 0.000 0.280 203 K C 0.235 176.637 176.600 -0.330 0.000 0.975 203 K CA 0.931 56.962 56.287 -0.427 0.000 1.024 203 K CB 0.302 32.498 32.500 -0.507 0.000 0.883 203 K HN 0.531 nan 8.250 nan 0.000 0.496 204 K N -0.239 119.905 120.400 -0.427 0.000 2.395 204 K HA 0.455 4.774 4.320 -0.001 0.000 0.247 204 K C -0.917 175.452 176.600 -0.385 0.000 0.973 204 K CA -1.068 55.056 56.287 -0.272 0.000 0.828 204 K CB 1.491 33.929 32.500 -0.104 0.000 1.272 204 K HN 0.078 nan 8.250 nan 0.000 0.439 205 V N 1.923 121.658 119.914 -0.298 0.000 2.509 205 V HA 0.124 4.243 4.120 -0.001 0.000 0.284 205 V C -0.308 175.551 176.094 -0.391 0.000 1.047 205 V CA -0.492 61.518 62.300 -0.483 0.000 0.952 205 V CB 0.602 32.004 31.823 -0.701 0.000 0.988 205 V HN 0.721 nan 8.190 nan 0.000 0.469 206 H N 4.366 123.181 119.070 -0.425 0.000 2.556 206 H HA 0.300 4.855 4.556 -0.002 0.000 0.240 206 H C -0.938 174.243 175.328 -0.246 0.000 1.543 206 H CA -0.711 55.180 56.048 -0.260 0.000 1.287 206 H CB 0.061 29.727 29.762 -0.158 0.000 1.529 206 H HN 0.607 nan 8.280 nan 0.000 0.553 207 Y N 1.327 121.685 120.300 0.096 0.000 2.852 207 Y HA -0.199 4.350 4.550 -0.002 0.000 0.343 207 Y C 0.218 176.246 175.900 0.213 0.000 1.280 207 Y CA 0.251 58.390 58.100 0.065 0.000 1.604 207 Y CB -0.669 37.893 38.460 0.170 0.000 1.216 207 Y HN 0.549 nan 8.280 nan 0.000 0.541 208 Y N 0.952 121.333 120.300 0.134 0.000 3.057 208 Y HA -0.371 4.178 4.550 -0.002 0.000 0.192 208 Y C 1.070 177.013 175.900 0.072 0.000 1.448 208 Y CA 0.376 58.534 58.100 0.096 0.000 1.065 208 Y CB -1.970 36.554 38.460 0.106 0.000 1.369 208 Y HN 0.757 nan 8.280 nan 0.000 0.460 209 N N -0.157 118.631 118.700 0.146 0.000 2.080 209 N HA -0.163 4.576 4.740 -0.001 0.000 0.189 209 N C 1.634 177.219 175.510 0.125 0.000 1.036 209 N CA 1.377 54.490 53.050 0.106 0.000 0.846 209 N CB -0.355 38.182 38.487 0.083 0.000 1.015 209 N HN 0.680 nan 8.380 nan 0.000 0.423 210 E N 0.660 120.925 120.200 0.107 0.000 2.048 210 E HA -0.232 4.117 4.350 -0.001 0.000 0.202 210 E C 1.793 178.465 176.600 0.119 0.000 1.021 210 E CA 1.914 58.372 56.400 0.097 0.000 0.825 210 E CB -0.263 29.479 29.700 0.071 0.000 0.756 210 E HN 0.465 nan 8.360 nan 0.000 0.454 211 I N 0.626 121.283 120.570 0.146 0.000 2.194 211 I HA -0.322 3.847 4.170 -0.001 0.000 0.246 211 I C 2.558 178.767 176.117 0.153 0.000 1.093 211 I CA 1.248 62.629 61.300 0.135 0.000 1.355 211 I CB -0.262 37.821 38.000 0.138 0.000 1.046 211 I HN 0.085 nan 8.210 nan 0.000 0.413 212 S N 0.111 115.931 115.700 0.200 0.000 2.356 212 S HA -0.128 4.341 4.470 -0.001 0.000 0.223 212 S C 2.082 176.928 174.600 0.410 0.000 1.032 212 S CA 1.404 59.783 58.200 0.297 0.000 1.005 212 S CB -0.287 63.070 63.200 0.262 0.000 0.867 212 S HN 0.246 nan 8.310 nan 0.000 0.449 213 V N 1.256 121.371 119.914 0.334 0.000 2.453 213 V HA -0.081 4.038 4.120 -0.001 0.000 0.247 213 V C 2.408 178.575 176.094 0.122 0.000 1.048 213 V CA 1.461 63.947 62.300 0.310 0.000 1.049 213 V CB -0.806 31.140 31.823 0.205 0.000 0.672 213 V HN 0.389 nan 8.190 nan 0.000 0.457 214 S N 0.060 115.822 115.700 0.104 0.000 2.359 214 S HA -0.166 4.303 4.470 -0.001 0.000 0.224 214 S C 1.924 176.556 174.600 0.053 0.000 1.035 214 S CA 1.784 60.020 58.200 0.061 0.000 1.018 214 S CB -0.343 62.892 63.200 0.060 0.000 0.876 214 S HN 0.474 nan 8.310 nan 0.000 0.448 215 I N 1.476 122.092 120.570 0.077 0.000 2.151 215 I HA -0.293 3.876 4.170 -0.001 0.000 0.243 215 I C 2.677 178.798 176.117 0.008 0.000 1.080 215 I CA 1.298 62.633 61.300 0.057 0.000 1.339 215 I CB -0.537 37.518 38.000 0.092 0.000 1.039 215 I HN 0.292 nan 8.210 nan 0.000 0.409 216 A N -0.266 122.525 122.820 -0.049 0.000 1.908 216 A HA -0.311 4.008 4.320 -0.001 0.000 0.218 216 A C 2.558 180.101 177.584 -0.067 0.000 1.181 216 A CA 1.955 53.863 52.037 -0.215 0.000 0.627 216 A CB -1.352 17.287 19.000 -0.602 0.000 0.818 216 A HN 0.675 nan 8.150 nan 0.000 0.445 217 C N -0.338 118.958 119.300 -0.006 0.000 2.429 217 C HA 0.022 4.481 4.460 -0.001 0.000 0.277 217 C C 2.916 177.915 174.990 0.015 0.000 1.262 217 C CA 1.233 60.272 59.018 0.035 0.000 1.733 217 C CB -1.680 26.073 27.740 0.021 0.000 2.010 217 C HN 0.615 nan 8.230 nan 0.000 0.483 218 G N 0.990 109.796 108.800 0.011 0.000 2.513 218 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.219 218 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.219 218 G C 1.620 176.528 174.900 0.014 0.000 1.160 218 G CA 1.362 46.471 45.100 0.015 0.000 0.767 218 G HN 0.628 nan 8.290 nan 0.000 0.571 219 L N -0.249 120.974 121.223 -0.001 0.000 2.012 219 L HA -0.044 4.295 4.340 -0.001 0.000 0.210 219 L C 2.864 179.719 176.870 -0.024 0.000 1.073 219 L CA 0.693 55.529 54.840 -0.007 0.000 0.748 219 L CB -0.598 41.433 42.059 -0.046 0.000 0.891 219 L HN 0.206 nan 8.230 nan 0.000 0.431 220 L N -0.121 121.078 121.223 -0.040 0.000 2.013 220 L HA -0.288 4.051 4.340 -0.001 0.000 0.212 220 L C 2.624 179.474 176.870 -0.033 0.000 1.073 220 L CA 1.537 56.348 54.840 -0.048 0.000 0.753 220 L CB -0.163 41.896 42.059 -0.000 0.000 0.890 220 L HN 0.227 nan 8.230 nan 0.000 0.432 221 L N -0.801 120.411 121.223 -0.019 0.000 1.989 221 L HA -0.243 4.096 4.340 -0.001 0.000 0.211 221 L C 2.839 179.689 176.870 -0.034 0.000 1.071 221 L CA 1.336 56.158 54.840 -0.030 0.000 0.749 221 L CB -0.943 41.100 42.059 -0.027 0.000 0.890 221 L HN 0.321 nan 8.230 nan 0.000 0.431 222 A N 0.216 123.030 122.820 -0.010 0.000 1.884 222 A HA -0.298 4.021 4.320 -0.001 0.000 0.219 222 A C 2.557 180.147 177.584 0.010 0.000 1.197 222 A CA 2.370 54.411 52.037 0.008 0.000 0.637 222 A CB -1.033 18.038 19.000 0.118 0.000 0.827 222 A HN 0.438 nan 8.150 nan 0.000 0.450 223 A N -0.418 122.406 122.820 0.007 0.000 1.873 223 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 223 A C 2.209 179.771 177.584 -0.036 0.000 1.193 223 A CA 1.739 53.769 52.037 -0.011 0.000 0.629 223 A CB -0.807 18.166 19.000 -0.044 0.000 0.826 223 A HN 0.512 nan 8.150 nan 0.000 0.447 224 L N -1.146 120.044 121.223 -0.055 0.000 2.013 224 L HA -0.307 4.032 4.340 -0.001 0.000 0.212 224 L C 2.913 179.743 176.870 -0.068 0.000 1.073 224 L CA 2.041 56.838 54.840 -0.071 0.000 0.753 224 L CB -0.533 41.479 42.059 -0.078 0.000 0.890 224 L HN 0.512 nan 8.230 nan 0.000 0.432 225 Q N 0.398 120.158 119.800 -0.066 0.000 2.084 225 Q HA -0.232 4.107 4.340 -0.001 0.000 0.202 225 Q C 1.910 177.874 176.000 -0.060 0.000 0.978 225 Q CA 2.034 57.791 55.803 -0.076 0.000 0.844 225 Q CB -0.316 28.357 28.738 -0.109 0.000 0.898 225 Q HN 0.381 nan 8.270 nan 0.000 0.426 226 N N -0.566 118.112 118.700 -0.037 0.000 2.149 226 N HA -0.140 4.599 4.740 -0.001 0.000 0.188 226 N C 0.958 176.464 175.510 -0.007 0.000 1.019 226 N CA 1.597 54.645 53.050 -0.003 0.000 0.857 226 N CB -0.312 38.204 38.487 0.048 0.000 0.997 226 N HN 0.344 nan 8.380 nan 0.000 0.426 227 A N -1.213 121.593 122.820 -0.022 0.000 2.275 227 A HA 0.440 4.759 4.320 -0.001 0.000 0.212 227 A C 1.322 178.890 177.584 -0.028 0.000 1.201 227 A CA 0.513 52.535 52.037 -0.025 0.000 0.843 227 A CB -0.639 18.334 19.000 -0.045 0.000 0.873 227 A HN 0.471 nan 8.150 nan 0.000 0.492 228 G N -0.921 107.863 108.800 -0.028 0.000 2.160 228 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.244 228 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.244 228 G C 0.041 174.915 174.900 -0.043 0.000 1.022 228 G CA 0.561 45.657 45.100 -0.007 0.000 0.741 228 G HN 0.447 nan 8.290 nan 0.000 0.508 229 L N -1.173 119.983 121.223 -0.112 0.000 2.421 229 L HA 0.942 5.281 4.340 -0.001 0.000 0.267 229 L C 0.787 177.588 176.870 -0.114 0.000 1.036 229 L CA -1.151 53.579 54.840 -0.184 0.000 0.829 229 L CB 1.729 43.643 42.059 -0.241 0.000 1.437 229 L HN 0.448 nan 8.230 nan 0.000 0.488 230 V N -3.247 116.596 119.914 -0.119 0.000 3.147 230 V HA 0.882 5.001 4.120 -0.001 0.000 0.306 230 V C -0.799 175.230 176.094 -0.108 0.000 1.209 230 V CA -0.297 61.950 62.300 -0.089 0.000 1.023 230 V CB 1.834 33.624 31.823 -0.054 0.000 1.059 230 V HN 0.879 nan 8.190 nan 0.000 0.435 231 T N 0.233 114.717 114.554 -0.117 0.000 2.661 231 T HA 0.677 5.027 4.350 -0.001 0.000 0.305 231 T C -2.014 172.575 174.700 -0.184 0.000 1.441 231 T CA 0.265 62.274 62.100 -0.151 0.000 0.999 231 T CB 1.714 70.511 68.868 -0.118 0.000 1.650 231 T HN 2.193 nan 8.240 nan 0.000 0.489 232 V N 1.825 121.598 119.914 -0.235 0.000 2.623 232 V HA 0.628 4.747 4.120 -0.001 0.000 0.304 232 V C -0.346 175.658 176.094 -0.151 0.000 1.054 232 V CA -0.305 61.869 62.300 -0.211 0.000 0.882 232 V CB 1.853 33.492 31.823 -0.306 0.000 1.002 232 V HN 1.052 nan 8.190 nan 0.000 0.424 233 T N 5.425 119.924 114.554 -0.090 0.000 2.765 233 T HA 0.290 4.639 4.350 -0.001 0.000 0.284 233 T C 0.285 174.962 174.700 -0.038 0.000 0.946 233 T CA 0.813 62.881 62.100 -0.054 0.000 1.185 233 T CB -0.323 68.527 68.868 -0.031 0.000 0.887 233 T HN 1.077 nan 8.240 nan 0.000 0.532 234 T N -0.078 114.460 114.554 -0.026 0.000 2.841 234 T HA 0.593 4.942 4.350 -0.001 0.000 0.283 234 T C -0.120 174.589 174.700 0.016 0.000 1.000 234 T CA -1.083 61.023 62.100 0.010 0.000 0.977 234 T CB 1.502 70.394 68.868 0.041 0.000 0.979 234 T HN 0.412 nan 8.240 nan 0.000 0.446 235 T N 1.794 116.370 114.554 0.038 0.000 2.929 235 T HA 0.483 4.832 4.350 -0.001 0.000 0.331 235 T C -2.533 172.185 174.700 0.031 0.000 1.120 235 T CA -1.600 60.518 62.100 0.031 0.000 0.973 235 T CB 0.537 69.439 68.868 0.058 0.000 1.036 235 T HN 0.563 nan 8.240 nan 0.000 0.502 236 P HA 0.236 nan 4.420 nan 0.000 0.260 236 P C 0.023 177.321 177.300 -0.004 0.000 1.651 236 P CA -0.705 62.401 63.100 0.010 0.000 1.139 236 P CB 0.255 31.960 31.700 0.008 0.000 1.756 237 L N 4.022 125.240 121.223 -0.010 0.000 2.578 237 L HA -0.088 4.252 4.340 -0.001 0.000 0.279 237 L C 0.613 177.471 176.870 -0.020 0.000 1.227 237 L CA 1.088 55.922 54.840 -0.010 0.000 0.900 237 L CB -0.984 41.051 42.059 -0.040 0.000 1.144 237 L HN 0.426 nan 8.230 nan 0.000 0.496 238 N N 0.887 119.584 118.700 -0.006 0.000 2.753 238 N HA -0.250 4.489 4.740 -0.001 0.000 0.251 238 N C 0.625 176.131 175.510 -0.006 0.000 1.097 238 N CA 1.192 54.238 53.050 -0.007 0.000 0.786 238 N CB -1.788 36.690 38.487 -0.015 0.000 1.137 238 N HN 0.679 nan 8.380 nan 0.000 0.566 239 C N -1.458 117.838 119.300 -0.006 0.000 2.865 239 C HA 0.294 4.753 4.460 -0.001 0.000 0.280 239 C C 2.748 177.742 174.990 0.007 0.000 1.255 239 C CA 0.333 59.350 59.018 -0.002 0.000 1.705 239 C CB -0.901 26.836 27.740 -0.005 0.000 2.080 239 C HN 0.757 nan 8.230 nan 0.000 0.591 240 G N 2.490 111.290 108.800 0.000 0.000 2.459 240 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.217 240 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.217 240 G C -0.497 174.438 174.900 0.059 0.000 1.183 240 G CA 1.062 46.166 45.100 0.005 0.000 0.776 240 G HN 0.359 nan 8.290 nan 0.000 0.552 241 P HA -0.111 nan 4.420 nan 0.000 0.212 241 P C 1.951 179.283 177.300 0.052 0.000 1.178 241 P CA 1.276 64.406 63.100 0.050 0.000 0.915 241 P CB -0.137 31.580 31.700 0.030 0.000 0.788 242 R N -0.773 119.749 120.500 0.037 0.000 2.117 242 R HA -0.121 4.218 4.340 -0.001 0.000 0.243 242 R C 2.337 178.668 176.300 0.052 0.000 1.143 242 R CA 1.201 57.321 56.100 0.034 0.000 0.968 242 R CB -1.043 29.269 30.300 0.020 0.000 0.863 242 R HN 0.256 nan 8.270 nan 0.000 0.444 243 L N -0.296 120.972 121.223 0.075 0.000 2.179 243 L HA -0.058 4.281 4.340 -0.001 0.000 0.208 243 L C 2.717 179.698 176.870 0.184 0.000 1.096 243 L CA 0.772 55.682 54.840 0.117 0.000 0.779 243 L CB -0.308 41.820 42.059 0.116 0.000 0.922 243 L HN 0.168 nan 8.230 nan 0.000 0.443 244 R N 0.008 120.626 120.500 0.197 0.000 2.066 244 R HA -0.132 4.207 4.340 -0.001 0.000 0.232 244 R C 2.189 178.507 176.300 0.031 0.000 1.131 244 R CA 1.421 57.623 56.100 0.170 0.000 0.955 244 R CB -0.085 30.316 30.300 0.167 0.000 0.851 244 R HN 0.126 nan 8.270 nan 0.000 0.432 245 V N 1.308 121.244 119.914 0.036 0.000 2.270 245 V HA -0.227 3.892 4.120 -0.001 0.000 0.245 245 V C 2.283 178.383 176.094 0.010 0.000 1.043 245 V CA 1.561 63.867 62.300 0.010 0.000 1.014 245 V CB -0.474 31.359 31.823 0.015 0.000 0.645 245 V HN 0.352 nan 8.190 nan 0.000 0.447 246 L N -0.515 120.725 121.223 0.029 0.000 2.187 246 L HA -0.120 4.219 4.340 -0.001 0.000 0.213 246 L C 1.786 178.671 176.870 0.025 0.000 1.100 246 L CA 1.906 56.763 54.840 0.029 0.000 0.765 246 L CB -0.243 41.839 42.059 0.039 0.000 0.904 246 L HN 0.261 nan 8.230 nan 0.000 0.437 247 L N -0.627 120.608 121.223 0.021 0.000 2.667 247 L HA 0.340 4.679 4.340 -0.001 0.000 0.232 247 L C 1.194 178.029 176.870 -0.059 0.000 1.138 247 L CA 0.228 55.066 54.840 -0.003 0.000 0.921 247 L CB -0.473 41.600 42.059 0.023 0.000 1.180 247 L HN 0.346 nan 8.230 nan 0.000 0.487 248 G N 1.453 110.220 108.800 -0.055 0.000 2.371 248 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.299 248 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.299 248 G C 0.088 174.911 174.900 -0.128 0.000 1.014 248 G CA 0.039 45.097 45.100 -0.070 0.000 1.097 248 G HN 0.199 nan 8.290 nan 0.000 0.512 249 R N 0.092 120.469 120.500 -0.204 0.000 2.486 249 R HA 0.511 4.850 4.340 -0.001 0.000 0.286 249 R C -1.948 174.207 176.300 -0.242 0.000 0.999 249 R CA -2.234 53.675 56.100 -0.318 0.000 0.993 249 R CB 0.614 30.517 30.300 -0.662 0.000 1.084 249 R HN 0.243 nan 8.270 nan 0.000 0.487 250 P HA 0.015 nan 4.420 nan 0.000 0.272 250 P C 0.565 177.740 177.300 -0.208 0.000 1.230 250 P CA -0.169 62.822 63.100 -0.181 0.000 0.788 250 P CB 0.585 32.204 31.700 -0.135 0.000 0.949 251 S N 0.373 116.057 115.700 -0.027 0.000 2.481 251 S HA -0.167 4.303 4.470 -0.001 0.000 0.231 251 S C 1.512 176.109 174.600 -0.005 0.000 0.996 251 S CA 0.554 58.754 58.200 -0.000 0.000 0.942 251 S CB -1.241 61.996 63.200 0.062 0.000 0.768 251 S HN 0.666 nan 8.310 nan 0.000 0.520 252 H N 0.225 119.271 119.070 -0.039 0.000 2.553 252 H HA 0.355 4.910 4.556 -0.001 0.000 0.269 252 H C -0.157 175.082 175.328 -0.149 0.000 1.011 252 H CA 0.092 56.019 56.048 -0.202 0.000 1.150 252 H CB -0.318 29.187 29.762 -0.428 0.000 1.339 252 H HN 0.536 nan 8.280 nan 0.000 0.604 253 E N 1.289 121.294 120.200 -0.324 0.000 2.214 253 E HA 0.439 4.788 4.350 -0.001 0.000 0.274 253 E C -0.812 175.857 176.600 0.114 0.000 0.977 253 E CA -0.889 55.449 56.400 -0.104 0.000 0.827 253 E CB 1.662 31.241 29.700 -0.201 0.000 1.130 253 E HN 0.067 nan 8.360 nan 0.000 0.394 254 K N 1.711 122.239 120.400 0.214 0.000 2.471 254 K HA 0.266 4.585 4.320 -0.001 0.000 0.252 254 K C -1.314 175.330 176.600 0.073 0.000 0.938 254 K CA -0.784 55.597 56.287 0.157 0.000 0.796 254 K CB 1.353 33.882 32.500 0.049 0.000 1.161 254 K HN 0.274 nan 8.250 nan 0.000 0.425 255 L N 4.249 125.361 121.223 -0.185 0.000 2.559 255 L HA 0.059 4.398 4.340 -0.001 0.000 0.274 255 L C 0.193 176.870 176.870 -0.322 0.000 1.205 255 L CA 0.347 54.763 54.840 -0.707 0.000 0.907 255 L CB 0.253 41.892 42.059 -0.699 0.000 1.153 255 L HN 0.790 nan 8.230 nan 0.000 0.490 256 L N 5.481 126.522 121.223 -0.304 0.000 2.276 256 L HA 0.402 4.741 4.340 -0.001 0.000 0.194 256 L C 0.290 177.075 176.870 -0.140 0.000 1.099 256 L CA 1.073 55.820 54.840 -0.155 0.000 0.800 256 L CB 0.335 42.330 42.059 -0.107 0.000 0.994 256 L HN 0.458 nan 8.230 nan 0.000 0.475 257 V N -0.616 119.198 119.914 -0.167 0.000 3.188 257 V HA 0.471 4.590 4.120 -0.001 0.000 0.305 257 V C -1.510 174.516 176.094 -0.114 0.000 1.232 257 V CA -0.777 61.461 62.300 -0.104 0.000 1.043 257 V CB 2.738 34.525 31.823 -0.060 0.000 1.068 257 V HN 0.112 nan 8.190 nan 0.000 0.439 258 L N 3.840 125.027 121.223 -0.061 0.000 2.464 258 L HA 0.690 5.029 4.340 -0.001 0.000 0.266 258 L C -2.017 174.846 176.870 -0.012 0.000 0.965 258 L CA -0.388 54.433 54.840 -0.032 0.000 0.833 258 L CB 1.750 43.802 42.059 -0.013 0.000 1.296 258 L HN 0.566 nan 8.230 nan 0.000 0.405 259 L N 6.540 127.762 121.223 -0.002 0.000 2.415 259 L HA 0.520 4.859 4.340 -0.001 0.000 0.268 259 L C -2.458 174.397 176.870 -0.025 0.000 0.984 259 L CA -1.649 53.172 54.840 -0.031 0.000 0.853 259 L CB 2.021 44.066 42.059 -0.023 0.000 1.215 259 L HN 0.418 nan 8.230 nan 0.000 0.419 260 P HA 0.195 nan 4.420 nan 0.000 0.282 260 P C -0.584 176.675 177.300 -0.069 0.000 1.262 260 P CA -0.180 62.906 63.100 -0.024 0.000 0.773 260 P CB 1.743 33.428 31.700 -0.024 0.000 0.879 261 V N 3.354 123.240 119.914 -0.046 0.000 2.628 261 V HA 0.908 5.027 4.120 -0.001 0.000 0.306 261 V C 0.751 176.785 176.094 -0.099 0.000 1.045 261 V CA 0.148 62.397 62.300 -0.085 0.000 0.905 261 V CB 1.482 33.253 31.823 -0.087 0.000 0.997 261 V HN 0.977 nan 8.190 nan 0.000 0.436 262 G N 2.635 111.343 108.800 -0.153 0.000 2.336 262 G HA2 0.324 4.283 3.960 -0.001 0.000 0.286 262 G HA3 0.324 4.283 3.960 -0.001 0.000 0.286 262 G C -2.016 172.745 174.900 -0.232 0.000 1.269 262 G CA -0.704 44.278 45.100 -0.197 0.000 0.873 262 G HN 0.373 nan 8.290 nan 0.000 0.494 263 Y N 0.543 120.843 120.300 -0.001 0.000 2.403 263 Y HA 0.551 5.099 4.550 -0.003 0.000 0.323 263 Y C -1.786 174.123 175.900 0.016 0.000 1.226 263 Y CA -1.899 56.203 58.100 0.003 0.000 1.235 263 Y CB 1.015 39.480 38.460 0.010 0.000 1.248 263 Y HN 0.224 nan 8.280 nan 0.000 0.489 264 P HA 0.017 nan 4.420 nan 0.000 0.268 264 P C -0.460 176.924 177.300 0.140 0.000 1.205 264 P CA -0.003 63.179 63.100 0.136 0.000 0.771 264 P CB 0.528 32.292 31.700 0.106 0.000 0.858 265 S N 2.227 118.014 115.700 0.145 0.000 2.553 265 S HA -0.101 4.368 4.470 -0.001 0.000 0.293 265 S C 1.701 176.342 174.600 0.069 0.000 1.296 265 S CA -0.166 58.102 58.200 0.113 0.000 1.046 265 S CB 0.124 63.409 63.200 0.141 0.000 0.810 265 S HN 0.539 nan 8.310 nan 0.000 0.505 266 R N 2.544 123.065 120.500 0.035 0.000 2.092 266 R HA -0.160 4.180 4.340 -0.001 0.000 0.231 266 R C 0.975 177.272 176.300 -0.005 0.000 1.119 266 R CA 2.325 58.431 56.100 0.009 0.000 0.970 266 R CB -0.837 29.460 30.300 -0.004 0.000 0.864 266 R HN 0.819 nan 8.270 nan 0.000 0.440 267 D N 0.894 121.280 120.400 -0.023 0.000 2.348 267 D HA 0.048 4.687 4.640 -0.001 0.000 0.216 267 D C 0.449 176.696 176.300 -0.088 0.000 0.970 267 D CA 0.518 54.477 54.000 -0.069 0.000 0.889 267 D CB 0.051 40.783 40.800 -0.112 0.000 0.912 267 D HN 0.380 nan 8.370 nan 0.000 0.524 268 A N 0.981 123.792 122.820 -0.015 0.000 2.546 268 A HA 0.408 4.727 4.320 -0.001 0.000 0.243 268 A C 0.853 178.477 177.584 0.066 0.000 1.063 268 A CA 0.078 52.153 52.037 0.063 0.000 0.757 268 A CB -0.093 19.030 19.000 0.205 0.000 0.991 268 A HN 0.353 nan 8.150 nan 0.000 0.503 269 T N -0.567 114.048 114.554 0.102 0.000 2.952 269 T HA 0.716 5.065 4.350 -0.001 0.000 0.286 269 T C -0.006 174.823 174.700 0.215 0.000 1.024 269 T CA -0.075 62.095 62.100 0.117 0.000 1.029 269 T CB 1.237 70.136 68.868 0.052 0.000 1.094 269 T HN 1.734 nan 8.240 nan 0.000 0.515 270 V N -2.073 117.915 119.914 0.124 0.000 2.962 270 V HA 0.774 4.893 4.120 -0.001 0.000 0.313 270 V C -2.914 173.224 176.094 0.074 0.000 1.099 270 V CA -2.607 59.752 62.300 0.100 0.000 0.971 270 V CB 0.510 32.364 31.823 0.052 0.000 1.028 270 V HN 0.841 nan 8.190 nan 0.000 0.430 271 P HA 0.164 nan 4.420 nan 0.000 0.266 271 P C -0.767 176.554 177.300 0.035 0.000 1.193 271 P CA 0.392 63.522 63.100 0.049 0.000 0.770 271 P CB 0.197 31.923 31.700 0.043 0.000 0.836 272 D N 2.367 122.785 120.400 0.030 0.000 2.767 272 D HA 0.182 4.821 4.640 -0.001 0.000 0.241 272 D C -0.487 175.824 176.300 0.019 0.000 1.187 272 D CA -0.086 53.927 54.000 0.022 0.000 0.999 272 D CB -0.773 40.039 40.800 0.019 0.000 1.042 272 D HN 0.179 nan 8.370 nan 0.000 0.510 273 L N 1.476 122.710 121.223 0.018 0.000 2.399 273 L HA 0.475 4.815 4.340 -0.001 0.000 0.265 273 L C 0.859 177.737 176.870 0.014 0.000 1.089 273 L CA -0.907 53.944 54.840 0.017 0.000 0.802 273 L CB 1.095 43.164 42.059 0.018 0.000 1.180 273 L HN -0.075 nan 8.230 nan 0.000 0.454 274 K N 1.821 122.231 120.400 0.016 0.000 2.203 274 K HA 0.540 4.859 4.320 -0.001 0.000 0.251 274 K C -0.757 175.855 176.600 0.019 0.000 0.944 274 K CA -0.834 55.463 56.287 0.017 0.000 0.829 274 K CB 2.292 34.802 32.500 0.016 0.000 1.125 274 K HN 0.481 nan 8.250 nan 0.000 0.430 275 R N 1.324 121.839 120.500 0.024 0.000 2.486 275 R HA 0.215 4.554 4.340 -0.001 0.000 0.286 275 R C -0.009 176.309 176.300 0.029 0.000 0.999 275 R CA -0.519 55.599 56.100 0.030 0.000 0.993 275 R CB 1.096 31.422 30.300 0.043 0.000 1.084 275 R HN 0.373 nan 8.270 nan 0.000 0.487 276 K N 1.131 121.545 120.400 0.024 0.000 2.440 276 K HA 0.069 4.388 4.320 -0.001 0.000 0.270 276 K C 0.058 176.668 176.600 0.017 0.000 0.980 276 K CA -0.042 56.255 56.287 0.017 0.000 0.953 276 K CB 0.523 33.029 32.500 0.011 0.000 0.925 276 K HN 0.574 nan 8.250 nan 0.000 0.497 277 A N 1.859 124.684 122.820 0.009 0.000 2.296 277 A HA 0.068 4.387 4.320 -0.001 0.000 0.264 277 A C 1.090 178.667 177.584 -0.011 0.000 1.097 277 A CA -0.446 51.592 52.037 0.002 0.000 0.811 277 A CB 0.243 19.244 19.000 0.000 0.000 1.072 277 A HN 0.748 nan 8.150 nan 0.000 0.495 278 L N 0.774 121.980 121.223 -0.028 0.000 2.021 278 L HA -0.200 4.139 4.340 -0.001 0.000 0.215 278 L C 2.028 178.883 176.870 -0.025 0.000 1.074 278 L CA 2.911 57.727 54.840 -0.040 0.000 0.760 278 L CB -0.817 41.206 42.059 -0.060 0.000 0.889 278 L HN 0.866 nan 8.230 nan 0.000 0.433 279 D N -1.902 118.487 120.400 -0.019 0.000 2.378 279 D HA -0.207 4.432 4.640 -0.001 0.000 0.227 279 D C 1.602 177.897 176.300 -0.009 0.000 1.012 279 D CA 0.499 54.491 54.000 -0.013 0.000 0.905 279 D CB -0.154 40.639 40.800 -0.011 0.000 0.895 279 D HN 0.552 nan 8.370 nan 0.000 0.532 280 Q N -0.066 119.729 119.800 -0.007 0.000 2.392 280 Q HA 0.166 4.506 4.340 -0.001 0.000 0.203 280 Q C 2.055 178.052 176.000 -0.005 0.000 0.917 280 Q CA 0.233 56.033 55.803 -0.004 0.000 0.939 280 Q CB 0.383 29.121 28.738 -0.001 0.000 1.063 280 Q HN 0.578 nan 8.270 nan 0.000 0.516 281 I N -4.995 115.571 120.570 -0.007 0.000 4.338 281 I HA 0.275 4.444 4.170 -0.001 0.000 0.315 281 I C 0.597 176.709 176.117 -0.008 0.000 1.262 281 I CA -0.281 61.015 61.300 -0.006 0.000 1.298 281 I CB 0.487 38.485 38.000 -0.005 0.000 1.257 281 I HN -0.054 nan 8.210 nan 0.000 0.444 282 M N 2.978 122.571 119.600 -0.012 0.000 2.238 282 M HA 0.609 5.088 4.480 -0.001 0.000 0.350 282 M C -1.689 174.604 176.300 -0.011 0.000 1.138 282 M CA -0.610 54.682 55.300 -0.013 0.000 1.040 282 M CB 2.145 34.733 32.600 -0.020 0.000 1.639 282 M HN -0.036 nan 8.290 nan 0.000 0.451 283 V N 3.731 123.639 119.914 -0.009 0.000 2.588 283 V HA 0.503 4.622 4.120 -0.001 0.000 0.304 283 V C -0.472 175.618 176.094 -0.008 0.000 1.042 283 V CA -0.611 61.684 62.300 -0.008 0.000 0.877 283 V CB 2.218 34.037 31.823 -0.006 0.000 0.996 283 V HN 0.900 nan 8.190 nan 0.000 0.425 284 T N 4.037 118.586 114.554 -0.008 0.000 2.797 284 T HA 0.681 5.031 4.350 -0.001 0.000 0.279 284 T C -0.091 174.606 174.700 -0.006 0.000 0.991 284 T CA -0.355 61.741 62.100 -0.007 0.000 0.979 284 T CB 1.875 70.739 68.868 -0.008 0.000 0.943 284 T HN 0.348 nan 8.240 nan 0.000 0.444 285 V N 0.000 119.911 119.914 -0.006 0.000 2.409 285 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 285 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 285 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 285 V HN 0.000 nan 8.190 nan 0.000 0.556