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 1ohs_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNTPEHMTAV VQRFVAALNA GDLDGIVALF ADDATVENPV GSEPRSGTAA DATA SEQUENCE IREFYANSLK LPLAVELTQE VRAVANEAAF AFIVSFEYQG RKTVVAPIDH DATA SEQUENCE FRFNGAGKVV SMRALFGEKN IHAGA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.272 176.300 -0.047 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 N N 1.048 119.724 118.700 -0.040 0.000 2.346 2 N HA 0.629 5.369 4.740 0.000 0.000 0.289 2 N C -0.891 174.579 175.510 -0.067 0.000 1.027 2 N CA -0.187 52.823 53.050 -0.067 0.000 0.864 2 N CB 2.493 40.927 38.487 -0.087 0.000 1.370 2 N HN 0.759 nan 8.380 nan 0.000 0.481 3 T N -1.153 113.369 114.554 -0.054 0.000 2.918 3 T HA 0.382 4.732 4.350 0.000 0.000 0.283 3 T C -1.878 172.784 174.700 -0.064 0.000 1.001 3 T CA -1.531 60.544 62.100 -0.042 0.000 1.041 3 T CB 1.996 70.851 68.868 -0.022 0.000 1.028 3 T HN 0.095 nan 8.240 nan 0.000 0.511 4 P HA 0.006 nan 4.420 nan 0.000 0.217 4 P C 1.240 178.491 177.300 -0.082 0.000 1.151 4 P CA 0.799 63.852 63.100 -0.079 0.000 0.828 4 P CB 0.085 31.755 31.700 -0.050 0.000 0.788 5 E N -1.734 118.438 120.200 -0.047 0.000 2.085 5 E HA -0.238 4.112 4.350 0.000 0.000 0.194 5 E C 2.008 178.585 176.600 -0.039 0.000 0.994 5 E CA 1.246 57.624 56.400 -0.037 0.000 0.801 5 E CB -0.903 28.790 29.700 -0.013 0.000 0.743 5 E HN 0.403 nan 8.360 nan 0.000 0.453 6 H N 0.071 119.067 119.070 -0.124 0.000 2.270 6 H HA -0.030 4.526 4.556 0.000 0.000 0.299 6 H C 1.855 177.066 175.328 -0.194 0.000 1.077 6 H CA 2.023 57.988 56.048 -0.139 0.000 1.294 6 H CB -0.125 29.543 29.762 -0.157 0.000 1.371 6 H HN 0.083 nan 8.280 nan 0.000 0.491 7 M N -0.580 118.722 119.600 -0.495 0.000 2.149 7 M HA -0.160 4.320 4.480 0.000 0.000 0.261 7 M C 2.135 178.285 176.300 -0.250 0.000 1.064 7 M CA 1.975 56.879 55.300 -0.660 0.000 1.102 7 M CB -0.161 31.965 32.600 -0.789 0.000 1.369 7 M HN 0.311 nan 8.290 nan 0.000 0.408 8 T N 0.792 115.227 114.554 -0.198 0.000 2.777 8 T HA -0.041 4.309 4.350 0.000 0.000 0.266 8 T C 1.953 176.563 174.700 -0.149 0.000 1.040 8 T CA 1.467 63.478 62.100 -0.149 0.000 1.141 8 T CB -0.263 68.540 68.868 -0.107 0.000 0.868 8 T HN 0.498 nan 8.240 nan 0.000 0.444 9 A N 0.960 123.695 122.820 -0.142 0.000 1.902 9 A HA -0.027 4.293 4.320 0.000 0.000 0.217 9 A C 2.565 180.081 177.584 -0.113 0.000 1.181 9 A CA 1.166 53.138 52.037 -0.110 0.000 0.623 9 A CB -0.992 17.963 19.000 -0.076 0.000 0.818 9 A HN 0.343 nan 8.150 nan 0.000 0.443 10 V N -0.305 119.515 119.914 -0.156 0.000 2.343 10 V HA -0.235 3.885 4.120 0.000 0.000 0.247 10 V C 2.588 178.674 176.094 -0.014 0.000 1.051 10 V CA 2.004 64.264 62.300 -0.067 0.000 1.036 10 V CB -0.682 31.151 31.823 0.017 0.000 0.654 10 V HN 0.383 nan 8.190 nan 0.000 0.451 11 V N -0.426 119.424 119.914 -0.106 0.000 2.343 11 V HA -0.333 3.787 4.120 0.000 0.000 0.247 11 V C 2.439 178.384 176.094 -0.248 0.000 1.051 11 V CA 2.121 64.207 62.300 -0.357 0.000 1.036 11 V CB -0.740 30.638 31.823 -0.743 0.000 0.654 11 V HN 0.598 nan 8.190 nan 0.000 0.451 12 Q N -0.446 119.245 119.800 -0.182 0.000 2.124 12 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 12 Q C 2.479 178.441 176.000 -0.062 0.000 0.977 12 Q CA 1.474 57.203 55.803 -0.123 0.000 0.850 12 Q CB -0.208 28.473 28.738 -0.096 0.000 0.901 12 Q HN 0.583 nan 8.270 nan 0.000 0.429 13 R N -0.355 120.128 120.500 -0.029 0.000 2.115 13 R HA -0.113 4.227 4.340 0.000 0.000 0.230 13 R C 2.039 178.363 176.300 0.041 0.000 1.111 13 R CA 1.069 57.169 56.100 0.000 0.000 0.976 13 R CB -0.265 30.039 30.300 0.006 0.000 0.870 13 R HN 0.194 nan 8.270 nan 0.000 0.445 14 F N 1.132 121.023 119.950 -0.098 0.000 2.075 14 F HA -0.216 4.312 4.527 0.000 0.000 0.297 14 F C 1.975 177.731 175.800 -0.074 0.000 1.113 14 F CA 1.406 59.365 58.000 -0.068 0.000 1.218 14 F CB -0.525 38.472 39.000 -0.005 0.000 0.984 14 F HN -0.292 nan 8.300 nan 0.000 0.472 15 V N 0.809 120.629 119.914 -0.157 0.000 2.332 15 V HA -0.317 3.803 4.120 0.000 0.000 0.248 15 V C 2.787 178.778 176.094 -0.172 0.000 1.055 15 V CA 1.875 64.030 62.300 -0.242 0.000 1.038 15 V CB -1.738 29.999 31.823 -0.142 0.000 0.651 15 V HN 0.522 nan 8.190 nan 0.000 0.450 16 A N 0.031 122.786 122.820 -0.107 0.000 1.902 16 A HA -0.137 4.184 4.320 0.000 0.000 0.217 16 A C 2.431 179.964 177.584 -0.084 0.000 1.181 16 A CA 2.193 54.186 52.037 -0.074 0.000 0.623 16 A CB -0.828 18.143 19.000 -0.048 0.000 0.818 16 A HN 0.586 nan 8.150 nan 0.000 0.443 17 A N -0.441 122.319 122.820 -0.100 0.000 1.933 17 A HA -0.011 4.309 4.320 0.000 0.000 0.218 17 A C 2.175 179.679 177.584 -0.133 0.000 1.175 17 A CA 1.447 53.426 52.037 -0.097 0.000 0.628 17 A CB -0.565 18.387 19.000 -0.080 0.000 0.814 17 A HN 0.474 nan 8.150 nan 0.000 0.444 18 L N -0.241 120.850 121.223 -0.221 0.000 2.017 18 L HA -0.202 4.138 4.340 0.000 0.000 0.208 18 L C 2.278 179.088 176.870 -0.100 0.000 1.073 18 L CA 1.261 55.982 54.840 -0.199 0.000 0.745 18 L CB -0.598 41.281 42.059 -0.300 0.000 0.894 18 L HN 0.376 nan 8.230 nan 0.000 0.432 19 N N 0.139 118.787 118.700 -0.086 0.000 2.223 19 N HA -0.129 4.611 4.740 0.000 0.000 0.185 19 N C 1.646 177.137 175.510 -0.031 0.000 1.016 19 N CA 1.476 54.501 53.050 -0.040 0.000 0.863 19 N CB -0.114 38.354 38.487 -0.032 0.000 0.983 19 N HN 0.318 nan 8.380 nan 0.000 0.429 20 A N -0.076 122.720 122.820 -0.040 0.000 2.218 20 A HA 0.369 4.689 4.320 0.000 0.000 0.209 20 A C 1.418 178.987 177.584 -0.024 0.000 1.168 20 A CA 0.740 52.761 52.037 -0.027 0.000 0.804 20 A CB -0.281 18.703 19.000 -0.027 0.000 0.834 20 A HN 0.277 nan 8.150 nan 0.000 0.482 21 G N 0.228 109.008 108.800 -0.033 0.000 2.221 21 G HA2 -0.265 3.695 3.960 0.000 0.000 0.265 21 G HA3 -0.265 3.695 3.960 0.000 0.000 0.265 21 G C -0.093 174.794 174.900 -0.022 0.000 1.041 21 G CA 0.457 45.541 45.100 -0.025 0.000 0.807 21 G HN 0.596 nan 8.290 nan 0.000 0.502 22 D N 0.096 120.478 120.400 -0.031 0.000 2.517 22 D HA 0.363 5.004 4.640 0.000 0.000 0.220 22 D C 1.637 177.924 176.300 -0.021 0.000 1.158 22 D CA -0.666 53.321 54.000 -0.021 0.000 0.992 22 D CB 0.217 41.003 40.800 -0.022 0.000 1.058 22 D HN 0.103 nan 8.370 nan 0.000 0.516 23 L N 3.265 124.485 121.223 -0.005 0.000 2.012 23 L HA -0.144 4.196 4.340 0.000 0.000 0.210 23 L C 1.285 178.168 176.870 0.021 0.000 1.073 23 L CA 1.949 56.796 54.840 0.011 0.000 0.748 23 L CB -0.385 41.692 42.059 0.030 0.000 0.891 23 L HN 0.260 nan 8.230 nan 0.000 0.431 24 D N -0.428 119.985 120.400 0.023 0.000 2.117 24 D HA -0.125 4.516 4.640 0.000 0.000 0.197 24 D C 2.136 178.458 176.300 0.036 0.000 0.987 24 D CA 1.418 55.438 54.000 0.033 0.000 0.829 24 D CB -0.606 40.210 40.800 0.026 0.000 0.961 24 D HN 0.521 nan 8.370 nan 0.000 0.460 25 G N 0.622 109.435 108.800 0.021 0.000 2.422 25 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 25 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 25 G C 1.786 176.708 174.900 0.036 0.000 1.146 25 G CA 0.252 45.365 45.100 0.022 0.000 0.769 25 G HN 0.258 nan 8.290 nan 0.000 0.547 26 I N 0.349 120.929 120.570 0.017 0.000 2.163 26 I HA -0.145 4.025 4.170 0.000 0.000 0.240 26 I C 2.760 178.981 176.117 0.172 0.000 1.081 26 I CA 0.611 61.928 61.300 0.029 0.000 1.353 26 I CB -0.323 37.559 38.000 -0.197 0.000 1.054 26 I HN 0.012 nan 8.210 nan 0.000 0.407 27 V N 1.247 121.246 119.914 0.141 0.000 2.490 27 V HA -0.279 3.841 4.120 0.000 0.000 0.250 27 V C 2.647 178.883 176.094 0.238 0.000 1.061 27 V CA 1.841 64.275 62.300 0.225 0.000 1.064 27 V CB -1.043 30.856 31.823 0.126 0.000 0.670 27 V HN 0.506 nan 8.190 nan 0.000 0.461 28 A N -0.333 122.569 122.820 0.137 0.000 2.125 28 A HA -0.077 4.243 4.320 0.000 0.000 0.219 28 A C 2.111 179.734 177.584 0.066 0.000 1.156 28 A CA 1.314 53.407 52.037 0.093 0.000 0.671 28 A CB -0.465 18.572 19.000 0.061 0.000 0.794 28 A HN 0.565 nan 8.150 nan 0.000 0.459 29 L N -1.981 119.261 121.223 0.031 0.000 2.313 29 L HA 0.095 4.435 4.340 0.000 0.000 0.214 29 L C 0.179 176.853 176.870 -0.327 0.000 1.119 29 L CA -0.064 54.680 54.840 -0.160 0.000 0.809 29 L CB -0.269 41.609 42.059 -0.301 0.000 0.933 29 L HN 0.279 nan 8.230 nan 0.000 0.449 30 F N 0.194 120.095 119.950 -0.081 0.000 2.379 30 F HA 0.491 5.018 4.527 0.000 0.000 0.332 30 F C 0.918 176.683 175.800 -0.057 0.000 1.096 30 F CA -0.932 57.003 58.000 -0.109 0.000 1.105 30 F CB 0.653 39.606 39.000 -0.078 0.000 1.189 30 F HN -0.191 nan 8.300 nan 0.000 0.515 31 A N 1.379 124.269 122.820 0.115 0.000 2.346 31 A HA 0.105 4.425 4.320 0.000 0.000 0.252 31 A C 1.081 178.715 177.584 0.083 0.000 1.089 31 A CA -0.043 52.037 52.037 0.071 0.000 0.797 31 A CB -0.036 18.986 19.000 0.036 0.000 1.047 31 A HN 0.927 nan 8.150 nan 0.000 0.494 32 D N -0.589 119.844 120.400 0.054 0.000 2.219 32 D HA -0.147 4.493 4.640 0.000 0.000 0.205 32 D C 0.612 176.928 176.300 0.027 0.000 0.970 32 D CA 1.603 55.628 54.000 0.041 0.000 0.851 32 D CB 0.131 40.949 40.800 0.030 0.000 0.943 32 D HN 0.594 nan 8.370 nan 0.000 0.488 33 D N -0.360 120.054 120.400 0.023 0.000 2.525 33 D HA 0.189 4.829 4.640 0.000 0.000 0.229 33 D C 0.077 176.380 176.300 0.006 0.000 1.202 33 D CA -0.421 53.584 54.000 0.008 0.000 0.828 33 D CB -0.283 40.520 40.800 0.005 0.000 1.008 33 D HN 0.161 nan 8.370 nan 0.000 0.493 34 A N 0.102 122.937 122.820 0.025 0.000 2.425 34 A HA 0.486 4.806 4.320 0.000 0.000 0.242 34 A C 0.295 177.865 177.584 -0.023 0.000 1.077 34 A CA 0.071 52.130 52.037 0.036 0.000 0.781 34 A CB 0.344 19.443 19.000 0.165 0.000 1.020 34 A HN 0.182 nan 8.150 nan 0.000 0.494 35 T N 0.976 115.509 114.554 -0.034 0.000 2.824 35 T HA 0.523 4.873 4.350 0.000 0.000 0.282 35 T C -0.875 173.765 174.700 -0.099 0.000 0.993 35 T CA -0.290 61.763 62.100 -0.080 0.000 0.967 35 T CB 1.352 70.180 68.868 -0.067 0.000 0.960 35 T HN 0.461 nan 8.240 nan 0.000 0.441 36 V N 3.159 122.966 119.914 -0.179 0.000 2.444 36 V HA 0.449 4.569 4.120 0.000 0.000 0.294 36 V C -0.114 175.829 176.094 -0.252 0.000 1.022 36 V CA -0.693 61.477 62.300 -0.217 0.000 0.850 36 V CB 1.634 33.226 31.823 -0.385 0.000 0.992 36 V HN 0.885 nan 8.190 nan 0.000 0.426 37 E N 4.426 124.532 120.200 -0.156 0.000 2.183 37 E HA 0.404 4.754 4.350 0.000 0.000 0.250 37 E C -0.810 175.727 176.600 -0.104 0.000 0.901 37 E CA -0.381 55.931 56.400 -0.147 0.000 0.741 37 E CB 0.765 30.409 29.700 -0.094 0.000 1.182 37 E HN 0.710 nan 8.360 nan 0.000 0.425 38 N N 5.244 123.841 118.700 -0.171 0.000 2.540 38 N HA 0.342 5.082 4.740 0.000 0.000 0.275 38 N C -2.736 172.772 175.510 -0.003 0.000 1.053 38 N CA -1.518 51.527 53.050 -0.008 0.000 0.876 38 N CB 1.479 40.008 38.487 0.071 0.000 1.284 38 N HN 0.225 nan 8.380 nan 0.000 0.518 39 P HA 0.223 nan 4.420 nan 0.000 0.284 39 P C -0.453 176.724 177.300 -0.204 0.000 1.292 39 P CA -0.535 62.392 63.100 -0.288 0.000 0.800 39 P CB 0.976 32.093 31.700 -0.972 0.000 1.188 40 V N 0.288 120.095 119.914 -0.178 0.000 2.644 40 V HA 0.226 4.347 4.120 0.000 0.000 0.305 40 V C 1.749 177.758 176.094 -0.141 0.000 1.053 40 V CA 2.311 64.538 62.300 -0.120 0.000 1.186 40 V CB -0.460 31.312 31.823 -0.085 0.000 0.895 40 V HN 1.124 nan 8.190 nan 0.000 0.490 41 G N 3.615 112.350 108.800 -0.108 0.000 2.238 41 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 41 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 41 G C 0.297 175.140 174.900 -0.095 0.000 0.996 41 G CA 0.204 45.245 45.100 -0.098 0.000 0.632 41 G HN 1.244 nan 8.290 nan 0.000 0.503 42 S N -0.102 115.533 115.700 -0.108 0.000 2.713 42 S HA 0.676 5.147 4.470 0.000 0.000 0.283 42 S C -0.062 174.481 174.600 -0.095 0.000 1.161 42 S CA 0.009 58.151 58.200 -0.097 0.000 0.999 42 S CB 2.296 65.435 63.200 -0.102 0.000 1.039 42 S HN 0.559 nan 8.310 nan 0.000 0.548 43 E N 1.605 121.753 120.200 -0.086 0.000 2.366 43 E HA 0.312 4.662 4.350 0.000 0.000 0.266 43 E C -2.455 174.074 176.600 -0.118 0.000 1.015 43 E CA -1.432 54.916 56.400 -0.086 0.000 0.906 43 E CB -0.051 29.607 29.700 -0.070 0.000 0.979 43 E HN 0.390 nan 8.360 nan 0.000 0.443 44 P HA 0.111 nan 4.420 nan 0.000 0.271 44 P C -1.024 176.178 177.300 -0.163 0.000 1.218 44 P CA -0.088 62.923 63.100 -0.150 0.000 0.780 44 P CB 0.581 32.212 31.700 -0.115 0.000 0.901 45 R N 1.562 121.925 120.500 -0.227 0.000 2.207 45 R HA 0.444 4.784 4.340 0.000 0.000 0.334 45 R C -0.397 175.803 176.300 -0.167 0.000 1.013 45 R CA -0.224 55.749 56.100 -0.212 0.000 0.858 45 R CB 0.312 30.416 30.300 -0.326 0.000 1.094 45 R HN 0.348 nan 8.270 nan 0.000 0.457 46 S N 0.896 116.530 115.700 -0.111 0.000 2.449 46 S HA 0.773 5.243 4.470 0.000 0.000 0.310 46 S C 0.041 174.603 174.600 -0.063 0.000 1.096 46 S CA -0.163 57.987 58.200 -0.084 0.000 1.095 46 S CB 1.913 65.075 63.200 -0.064 0.000 1.007 46 S HN 0.913 nan 8.310 nan 0.000 0.474 47 G N 2.261 111.028 108.800 -0.055 0.000 2.690 47 G HA2 -0.166 3.794 3.960 0.000 0.000 0.686 47 G HA3 -0.166 3.794 3.960 0.000 0.000 0.686 47 G C 0.453 175.333 174.900 -0.033 0.000 1.277 47 G CA -0.337 44.744 45.100 -0.032 0.000 0.799 47 G HN 0.576 nan 8.290 nan 0.000 0.613 48 T N 1.148 115.697 114.554 -0.007 0.000 2.635 48 T HA -0.074 4.276 4.350 0.000 0.000 0.267 48 T C 2.956 177.660 174.700 0.007 0.000 1.040 48 T CA 3.431 65.535 62.100 0.007 0.000 1.156 48 T CB -0.612 68.272 68.868 0.026 0.000 0.863 48 T HN 1.774 nan 8.240 nan 0.000 0.430 49 A N 1.498 124.322 122.820 0.006 0.000 1.883 49 A HA 0.065 4.385 4.320 0.000 0.000 0.217 49 A C 2.673 180.262 177.584 0.009 0.000 1.186 49 A CA 2.145 54.188 52.037 0.010 0.000 0.624 49 A CB -1.220 17.784 19.000 0.006 0.000 0.822 49 A HN 0.551 nan 8.150 nan 0.000 0.444 50 A N -0.315 122.499 122.820 -0.009 0.000 1.898 50 A HA -0.039 4.281 4.320 0.000 0.000 0.216 50 A C 2.138 179.718 177.584 -0.007 0.000 1.181 50 A CA 1.470 53.497 52.037 -0.017 0.000 0.620 50 A CB -0.562 18.410 19.000 -0.047 0.000 0.819 50 A HN 0.507 nan 8.150 nan 0.000 0.442 51 I N -1.076 119.474 120.570 -0.033 0.000 2.252 51 I HA -0.232 3.938 4.170 0.000 0.000 0.245 51 I C 2.712 178.907 176.117 0.129 0.000 1.102 51 I CA 1.615 62.899 61.300 -0.027 0.000 1.385 51 I CB -0.341 37.551 38.000 -0.180 0.000 1.064 51 I HN 0.384 nan 8.210 nan 0.000 0.414 52 R N 1.200 121.758 120.500 0.097 0.000 2.091 52 R HA -0.251 4.089 4.340 0.000 0.000 0.238 52 R C 2.255 178.620 176.300 0.108 0.000 1.136 52 R CA 1.996 58.170 56.100 0.123 0.000 0.959 52 R CB -0.241 30.102 30.300 0.073 0.000 0.856 52 R HN 0.392 nan 8.270 nan 0.000 0.437 53 E N -0.444 119.800 120.200 0.074 0.000 2.077 53 E HA -0.237 4.113 4.350 0.000 0.000 0.193 53 E C 1.760 178.389 176.600 0.049 0.000 0.989 53 E CA 1.335 57.765 56.400 0.051 0.000 0.800 53 E CB -0.268 29.455 29.700 0.039 0.000 0.746 53 E HN 0.391 nan 8.360 nan 0.000 0.452 54 F N 0.438 120.325 119.950 -0.104 0.000 2.095 54 F HA -0.234 4.293 4.527 0.000 0.000 0.298 54 F C 1.734 177.398 175.800 -0.227 0.000 1.104 54 F CA 1.711 59.588 58.000 -0.205 0.000 1.232 54 F CB -0.597 38.202 39.000 -0.337 0.000 0.987 54 F HN 0.076 nan 8.300 nan 0.000 0.475 55 Y N -0.153 120.043 120.300 -0.173 0.000 2.373 55 Y HA 0.012 4.562 4.550 0.000 0.000 0.293 55 Y C 2.561 178.351 175.900 -0.183 0.000 1.129 55 Y CA 0.781 58.730 58.100 -0.251 0.000 1.226 55 Y CB -0.772 37.668 38.460 -0.034 0.000 1.000 55 Y HN 0.174 nan 8.280 nan 0.000 0.549 56 A N 0.532 123.365 122.820 0.022 0.000 1.933 56 A HA -0.201 4.119 4.320 0.000 0.000 0.218 56 A C 1.965 179.512 177.584 -0.061 0.000 1.175 56 A CA 1.929 53.965 52.037 -0.002 0.000 0.628 56 A CB -0.510 18.497 19.000 0.011 0.000 0.814 56 A HN 0.424 nan 8.150 nan 0.000 0.444 57 N N 0.022 118.651 118.700 -0.119 0.000 2.250 57 N HA -0.054 4.686 4.740 0.000 0.000 0.181 57 N C 1.869 177.255 175.510 -0.206 0.000 1.017 57 N CA 1.374 54.339 53.050 -0.141 0.000 0.866 57 N CB -0.343 38.065 38.487 -0.131 0.000 0.985 57 N HN 0.407 nan 8.380 nan 0.000 0.429 58 S N 1.220 116.721 115.700 -0.331 0.000 2.399 58 S HA 0.053 4.523 4.470 0.000 0.000 0.231 58 S C 1.789 176.280 174.600 -0.182 0.000 1.022 58 S CA 0.566 58.562 58.200 -0.339 0.000 0.983 58 S CB -0.092 62.802 63.200 -0.509 0.000 0.803 58 S HN 0.273 nan 8.310 nan 0.000 0.480 59 L N 1.012 122.169 121.223 -0.111 0.000 2.645 59 L HA 0.154 4.494 4.340 0.000 0.000 0.235 59 L C 1.987 178.822 176.870 -0.058 0.000 1.150 59 L CA 0.103 54.907 54.840 -0.060 0.000 0.911 59 L CB -0.211 41.834 42.059 -0.024 0.000 1.077 59 L HN 0.131 nan 8.230 nan 0.000 0.438 60 K N 0.519 120.870 120.400 -0.081 0.000 2.044 60 K HA -0.108 4.213 4.320 0.000 0.000 0.210 60 K C 0.725 177.299 176.600 -0.044 0.000 1.049 60 K CA 1.254 57.504 56.287 -0.061 0.000 0.927 60 K CB 0.126 32.580 32.500 -0.077 0.000 0.713 60 K HN 0.019 nan 8.250 nan 0.000 0.443 61 L N 1.394 122.581 121.223 -0.061 0.000 2.352 61 L HA 0.403 4.743 4.340 0.000 0.000 0.269 61 L C -2.192 174.673 176.870 -0.008 0.000 1.034 61 L CA -2.241 52.584 54.840 -0.026 0.000 0.806 61 L CB 0.696 42.734 42.059 -0.035 0.000 1.244 61 L HN 0.131 nan 8.230 nan 0.000 0.447 62 P HA 0.274 nan 4.420 nan 0.000 0.271 62 P C -1.136 176.206 177.300 0.070 0.000 1.216 62 P CA -0.166 62.956 63.100 0.037 0.000 0.771 62 P CB 0.994 32.719 31.700 0.042 0.000 0.864 63 L N 2.110 123.367 121.223 0.056 0.000 2.362 63 L HA 0.699 5.039 4.340 0.000 0.000 0.271 63 L C 0.220 177.134 176.870 0.074 0.000 1.002 63 L CA -1.055 53.840 54.840 0.092 0.000 0.818 63 L CB 2.126 44.224 42.059 0.065 0.000 1.298 63 L HN 0.343 nan 8.230 nan 0.000 0.420 64 A N 3.356 126.235 122.820 0.098 0.000 2.285 64 A HA 0.744 5.065 4.320 0.000 0.000 0.310 64 A C -0.735 176.902 177.584 0.089 0.000 1.266 64 A CA -0.456 51.622 52.037 0.068 0.000 0.832 64 A CB 0.931 19.964 19.000 0.054 0.000 1.163 64 A HN 0.391 nan 8.150 nan 0.000 0.499 65 V N 2.485 122.445 119.914 0.075 0.000 2.555 65 V HA 0.638 4.758 4.120 0.000 0.000 0.302 65 V C -0.096 176.059 176.094 0.103 0.000 1.038 65 V CA -0.520 61.853 62.300 0.121 0.000 0.887 65 V CB 1.624 33.498 31.823 0.085 0.000 0.991 65 V HN 0.964 nan 8.190 nan 0.000 0.434 66 E N 4.434 124.731 120.200 0.161 0.000 2.275 66 E HA 0.518 4.868 4.350 0.000 0.000 0.270 66 E C -1.591 175.129 176.600 0.199 0.000 0.882 66 E CA -0.795 55.681 56.400 0.127 0.000 0.758 66 E CB 2.057 31.808 29.700 0.085 0.000 1.195 66 E HN 0.637 nan 8.360 nan 0.000 0.419 67 L N 3.658 124.970 121.223 0.149 0.000 2.410 67 L HA 0.176 4.516 4.340 0.000 0.000 0.273 67 L C 1.326 178.286 176.870 0.149 0.000 1.152 67 L CA 0.239 55.194 54.840 0.192 0.000 0.855 67 L CB 0.967 43.079 42.059 0.089 0.000 1.129 67 L HN 0.832 nan 8.230 nan 0.000 0.463 68 T N -1.049 113.607 114.554 0.171 0.000 3.069 68 T HA 0.243 4.593 4.350 0.000 0.000 0.252 68 T C 0.506 175.254 174.700 0.080 0.000 1.053 68 T CA -0.105 62.057 62.100 0.102 0.000 0.964 68 T CB 0.428 69.346 68.868 0.083 0.000 1.005 68 T HN 0.612 nan 8.240 nan 0.000 0.532 69 Q N 0.675 120.534 119.800 0.097 0.000 2.648 69 Q HA 0.301 4.641 4.340 0.000 0.000 0.300 69 Q C -1.295 174.745 176.000 0.068 0.000 0.954 69 Q CA -1.116 54.729 55.803 0.071 0.000 0.757 69 Q CB 1.995 30.775 28.738 0.069 0.000 1.482 69 Q HN 0.590 nan 8.270 nan 0.000 0.437 70 E N 0.204 120.431 120.200 0.044 0.000 2.418 70 E HA 0.219 4.570 4.350 0.000 0.000 0.261 70 E C -0.535 176.090 176.600 0.041 0.000 1.070 70 E CA -0.297 56.120 56.400 0.028 0.000 0.931 70 E CB 0.575 30.285 29.700 0.016 0.000 0.954 70 E HN 0.152 nan 8.360 nan 0.000 0.439 71 V N 2.339 122.263 119.914 0.017 0.000 2.732 71 V HA 0.181 4.301 4.120 0.000 0.000 0.297 71 V C 0.201 176.305 176.094 0.017 0.000 1.060 71 V CA -0.360 61.953 62.300 0.022 0.000 1.038 71 V CB 0.922 32.713 31.823 -0.053 0.000 1.003 71 V HN 0.592 nan 8.190 nan 0.000 0.481 72 R N 2.726 123.246 120.500 0.032 0.000 2.343 72 R HA 0.758 5.098 4.340 0.000 0.000 0.320 72 R C -0.526 175.778 176.300 0.007 0.000 0.956 72 R CA -0.030 56.077 56.100 0.012 0.000 0.836 72 R CB 1.672 31.976 30.300 0.005 0.000 1.151 72 R HN 0.918 nan 8.270 nan 0.000 0.450 73 A N 1.902 124.719 122.820 -0.006 0.000 2.408 73 A HA 0.786 5.107 4.320 0.000 0.000 0.295 73 A C -1.444 176.132 177.584 -0.014 0.000 1.040 73 A CA -0.789 51.241 52.037 -0.013 0.000 0.707 73 A CB 1.738 20.706 19.000 -0.054 0.000 1.235 73 A HN 0.497 nan 8.150 nan 0.000 0.418 74 V N 1.472 121.387 119.914 0.003 0.000 3.108 74 V HA 0.596 4.716 4.120 0.000 0.000 0.287 74 V C 0.196 176.308 176.094 0.031 0.000 1.436 74 V CA 0.485 62.790 62.300 0.008 0.000 1.001 74 V CB 1.665 33.496 31.823 0.013 0.000 1.141 74 V HN 2.843 nan 8.190 nan 0.000 0.443 75 A N 5.112 127.946 122.820 0.024 0.000 2.261 75 A HA -0.153 4.167 4.320 0.000 0.000 0.282 75 A C 0.954 178.582 177.584 0.073 0.000 1.403 75 A CA 1.438 53.499 52.037 0.041 0.000 0.753 75 A CB -1.829 17.200 19.000 0.048 0.000 1.125 75 A HN 2.047 nan 8.150 nan 0.000 0.358 76 N N -1.467 117.269 118.700 0.060 0.000 2.753 76 N HA -0.175 4.565 4.740 0.000 0.000 0.251 76 N C -0.101 175.573 175.510 0.274 0.000 1.097 76 N CA 2.039 55.166 53.050 0.128 0.000 0.786 76 N CB -0.925 37.647 38.487 0.142 0.000 1.137 76 N HN 1.016 nan 8.380 nan 0.000 0.566 77 E N -0.617 119.723 120.200 0.233 0.000 2.367 77 E HA 0.814 5.164 4.350 0.000 0.000 0.273 77 E C -0.839 175.921 176.600 0.267 0.000 0.903 77 E CA -0.736 55.877 56.400 0.356 0.000 0.764 77 E CB 2.367 32.266 29.700 0.332 0.000 1.252 77 E HN 0.226 nan 8.360 nan 0.000 0.446 78 A N 0.933 123.963 122.820 0.350 0.000 2.549 78 A HA 0.862 5.182 4.320 0.000 0.000 0.297 78 A C -1.632 176.011 177.584 0.098 0.000 1.061 78 A CA -0.401 51.760 52.037 0.206 0.000 0.690 78 A CB 1.843 21.015 19.000 0.286 0.000 1.287 78 A HN 0.573 nan 8.150 nan 0.000 0.402 79 A N 0.833 123.664 122.820 0.019 0.000 2.475 79 A HA 0.972 5.292 4.320 0.000 0.000 0.301 79 A C -1.002 176.666 177.584 0.140 0.000 1.059 79 A CA -0.506 51.498 52.037 -0.055 0.000 0.710 79 A CB 0.883 19.746 19.000 -0.229 0.000 1.288 79 A HN 1.998 nan 8.150 nan 0.000 0.408 80 F N -0.785 119.125 119.950 -0.067 0.000 2.654 80 F HA 0.846 5.373 4.527 0.001 0.000 0.308 80 F C -0.228 175.689 175.800 0.196 0.000 1.108 80 F CA -1.054 56.955 58.000 0.014 0.000 0.957 80 F CB 1.222 40.182 39.000 -0.067 0.000 1.309 80 F HN 0.830 nan 8.300 nan 0.000 0.446 81 A N 2.761 125.777 122.820 0.326 0.000 2.312 81 A HA 0.939 5.259 4.320 0.000 0.000 0.326 81 A C -1.147 176.716 177.584 0.466 0.000 1.172 81 A CA -0.520 51.670 52.037 0.255 0.000 0.821 81 A CB 0.506 19.578 19.000 0.121 0.000 1.166 81 A HN 1.332 nan 8.150 nan 0.000 0.493 82 F N -0.029 119.985 119.950 0.107 0.000 2.877 82 F HA 0.761 5.288 4.527 0.000 0.000 0.319 82 F C -1.409 174.438 175.800 0.079 0.000 1.174 82 F CA -1.412 56.667 58.000 0.132 0.000 0.903 82 F CB 0.850 39.999 39.000 0.248 0.000 1.357 82 F HN 0.514 nan 8.300 nan 0.000 0.472 83 I N 0.061 120.724 120.570 0.157 0.000 2.730 83 I HA 0.826 4.996 4.170 0.000 0.000 0.298 83 I C -1.417 174.793 176.117 0.155 0.000 1.089 83 I CA -1.539 59.767 61.300 0.009 0.000 1.041 83 I CB 1.735 39.739 38.000 0.008 0.000 1.235 83 I HN 0.531 nan 8.210 nan 0.000 0.423 84 V N 3.249 123.211 119.914 0.080 0.000 2.483 84 V HA 0.656 4.776 4.120 0.000 0.000 0.297 84 V C -0.212 175.946 176.094 0.105 0.000 1.027 84 V CA -0.240 62.165 62.300 0.175 0.000 0.855 84 V CB 1.405 33.372 31.823 0.241 0.000 0.995 84 V HN 0.890 nan 8.190 nan 0.000 0.424 85 S N 5.198 120.954 115.700 0.095 0.000 2.503 85 S HA 0.965 5.435 4.470 0.000 0.000 0.301 85 S C -0.766 173.885 174.600 0.085 0.000 1.087 85 S CA -0.506 57.659 58.200 -0.058 0.000 1.042 85 S CB 1.512 64.680 63.200 -0.053 0.000 1.043 85 S HN 0.714 nan 8.310 nan 0.000 0.489 86 F N -0.802 119.164 119.950 0.025 0.000 2.817 86 F HA 0.658 5.185 4.527 0.000 0.000 0.317 86 F C -1.128 174.703 175.800 0.051 0.000 1.168 86 F CA -1.158 56.861 58.000 0.032 0.000 0.911 86 F CB 0.884 39.899 39.000 0.025 0.000 1.337 86 F HN 0.375 nan 8.300 nan 0.000 0.464 87 E N 0.271 120.654 120.200 0.306 0.000 2.212 87 E HA 0.371 4.721 4.350 0.000 0.000 0.268 87 E C -2.230 174.596 176.600 0.377 0.000 0.902 87 E CA -1.023 55.507 56.400 0.217 0.000 0.779 87 E CB 3.004 32.772 29.700 0.114 0.000 1.172 87 E HN 0.652 nan 8.360 nan 0.000 0.409 88 Y N 2.781 123.178 120.300 0.163 0.000 2.349 88 Y HA 0.084 4.634 4.550 0.000 0.000 0.324 88 Y C -0.521 175.427 175.900 0.080 0.000 1.005 88 Y CA -0.773 57.416 58.100 0.149 0.000 1.240 88 Y CB 0.479 39.062 38.460 0.204 0.000 1.117 88 Y HN 0.500 nan 8.280 nan 0.000 0.463 89 Q N 3.997 123.620 119.800 -0.295 0.000 2.494 89 Q HA -0.235 4.105 4.340 0.000 0.000 0.266 89 Q C 0.965 176.860 176.000 -0.175 0.000 1.053 89 Q CA 1.657 57.252 55.803 -0.345 0.000 1.029 89 Q CB -1.755 26.581 28.738 -0.668 0.000 1.423 89 Q HN 1.458 nan 8.270 nan 0.000 0.516 90 G N -0.212 108.542 108.800 -0.076 0.000 2.905 90 G HA2 -0.260 3.700 3.960 0.000 0.000 0.199 90 G HA3 -0.260 3.700 3.960 0.000 0.000 0.199 90 G C -0.046 174.847 174.900 -0.011 0.000 1.370 90 G CA -0.127 44.950 45.100 -0.039 0.000 0.966 90 G HN 0.408 nan 8.290 nan 0.000 0.522 91 R N 2.063 122.559 120.500 -0.006 0.000 2.539 91 R HA 0.598 4.938 4.340 0.000 0.000 0.275 91 R C -0.297 176.019 176.300 0.026 0.000 1.077 91 R CA -0.273 55.834 56.100 0.012 0.000 1.097 91 R CB 1.030 31.343 30.300 0.023 0.000 1.018 91 R HN 0.463 nan 8.270 nan 0.000 0.483 92 K N 1.328 121.719 120.400 -0.015 0.000 2.205 92 K HA 0.217 4.538 4.320 0.000 0.000 0.279 92 K C -0.931 175.576 176.600 -0.154 0.000 1.027 92 K CA -0.285 55.958 56.287 -0.074 0.000 0.932 92 K CB 1.068 33.526 32.500 -0.071 0.000 1.032 92 K HN 0.663 nan 8.250 nan 0.000 0.466 93 T N 2.345 116.667 114.554 -0.386 0.000 2.856 93 T HA 0.421 4.771 4.350 0.000 0.000 0.283 93 T C -1.201 173.104 174.700 -0.658 0.000 1.008 93 T CA -0.681 61.120 62.100 -0.499 0.000 0.997 93 T CB 1.601 70.135 68.868 -0.556 0.000 0.992 93 T HN 0.279 nan 8.240 nan 0.000 0.454 94 V N 3.156 122.879 119.914 -0.317 0.000 2.483 94 V HA 0.465 4.585 4.120 0.000 0.000 0.297 94 V C -0.451 175.603 176.094 -0.066 0.000 1.027 94 V CA -0.761 61.424 62.300 -0.192 0.000 0.855 94 V CB 1.802 33.577 31.823 -0.080 0.000 0.995 94 V HN 0.714 nan 8.190 nan 0.000 0.424 95 V N 3.776 123.638 119.914 -0.086 0.000 2.435 95 V HA 0.765 4.885 4.120 0.000 0.000 0.290 95 V C 0.440 176.416 176.094 -0.195 0.000 1.030 95 V CA -0.388 61.833 62.300 -0.131 0.000 0.881 95 V CB 1.765 33.459 31.823 -0.215 0.000 0.983 95 V HN 0.968 nan 8.190 nan 0.000 0.445 96 A N 7.320 130.036 122.820 -0.173 0.000 2.664 96 A HA 0.828 5.148 4.320 0.000 0.000 0.338 96 A C -2.677 174.727 177.584 -0.301 0.000 1.280 96 A CA -1.354 50.542 52.037 -0.235 0.000 0.809 96 A CB 0.351 19.320 19.000 -0.052 0.000 1.114 96 A HN 0.635 nan 8.150 nan 0.000 0.479 97 P HA 0.667 nan 4.420 nan 0.000 0.301 97 P C -0.589 176.502 177.300 -0.349 0.000 1.309 97 P CA -0.713 62.181 63.100 -0.344 0.000 0.782 97 P CB 1.062 32.605 31.700 -0.262 0.000 1.282 98 I N 0.382 120.909 120.570 -0.072 0.000 2.447 98 I HA 0.297 4.467 4.170 0.000 0.000 0.287 98 I C -0.760 175.357 176.117 0.001 0.000 1.023 98 I CA -0.536 60.742 61.300 -0.036 0.000 1.083 98 I CB 1.682 39.677 38.000 -0.007 0.000 1.245 98 I HN 0.104 nan 8.210 nan 0.000 0.434 99 D N 4.051 124.329 120.400 -0.204 0.000 2.163 99 D HA 0.319 4.960 4.640 0.000 0.000 0.248 99 D C -0.604 175.560 176.300 -0.226 0.000 1.035 99 D CA 0.083 53.928 54.000 -0.260 0.000 0.872 99 D CB 1.191 41.564 40.800 -0.712 0.000 1.183 99 D HN 0.308 nan 8.370 nan 0.000 0.445 100 H N 2.807 121.885 119.070 0.013 0.000 2.646 100 H HA 0.304 4.860 4.556 0.000 0.000 0.328 100 H C -1.265 174.277 175.328 0.357 0.000 0.998 100 H CA -0.528 55.590 56.048 0.117 0.000 1.225 100 H CB 0.083 29.903 29.762 0.096 0.000 1.457 100 H HN 0.135 nan 8.280 nan 0.000 0.505 101 F N 3.782 123.947 119.950 0.359 0.000 2.443 101 F HA 0.519 5.046 4.527 0.000 0.000 0.335 101 F C 0.634 176.554 175.800 0.199 0.000 1.104 101 F CA -0.762 57.315 58.000 0.128 0.000 1.013 101 F CB 1.187 40.177 39.000 -0.017 0.000 1.136 101 F HN 0.379 nan 8.300 nan 0.000 0.470 102 R N 2.947 123.521 120.500 0.124 0.000 2.480 102 R HA 0.512 4.852 4.340 0.000 0.000 0.306 102 R C -1.616 174.675 176.300 -0.016 0.000 0.958 102 R CA -0.718 55.479 56.100 0.161 0.000 0.861 102 R CB 1.863 32.208 30.300 0.074 0.000 1.171 102 R HN 0.337 nan 8.270 nan 0.000 0.445 103 F N 1.852 121.845 119.950 0.071 0.000 2.450 103 F HA 0.292 4.819 4.527 0.000 0.000 0.332 103 F C 1.189 177.012 175.800 0.038 0.000 1.093 103 F CA -0.764 57.262 58.000 0.043 0.000 1.003 103 F CB 1.176 40.224 39.000 0.081 0.000 1.151 103 F HN 0.511 nan 8.300 nan 0.000 0.474 104 N N 0.343 119.156 118.700 0.188 0.000 2.405 104 N HA 0.277 5.017 4.740 0.000 0.000 0.269 104 N C 1.151 176.734 175.510 0.122 0.000 1.249 104 N CA -0.280 52.840 53.050 0.118 0.000 0.974 104 N CB 0.876 39.403 38.487 0.065 0.000 1.204 104 N HN 0.702 nan 8.380 nan 0.000 0.565 105 G N -0.640 108.203 108.800 0.072 0.000 2.450 105 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 105 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 105 G C 1.267 176.185 174.900 0.030 0.000 1.130 105 G CA 0.872 46.000 45.100 0.047 0.000 0.760 105 G HN 0.741 nan 8.290 nan 0.000 0.557 106 A N -0.412 122.431 122.820 0.039 0.000 2.238 106 A HA 0.464 4.785 4.320 0.000 0.000 0.208 106 A C 2.014 179.614 177.584 0.027 0.000 1.177 106 A CA 1.253 53.301 52.037 0.018 0.000 0.804 106 A CB -0.457 18.557 19.000 0.024 0.000 0.823 106 A HN 1.610 nan 8.150 nan 0.000 0.482 107 G N -0.961 107.904 108.800 0.108 0.000 2.141 107 G HA2 -0.205 3.755 3.960 0.000 0.000 0.242 107 G HA3 -0.205 3.755 3.960 0.000 0.000 0.242 107 G C 0.095 175.293 174.900 0.497 0.000 0.982 107 G CA 0.360 45.624 45.100 0.274 0.000 0.662 107 G HN 0.398 nan 8.290 nan 0.000 0.527 108 K N 0.225 120.771 120.400 0.244 0.000 2.098 108 K HA 0.604 4.924 4.320 0.000 0.000 0.258 108 K C 0.515 177.045 176.600 -0.116 0.000 0.973 108 K CA -0.770 55.564 56.287 0.077 0.000 0.898 108 K CB 2.041 34.559 32.500 0.029 0.000 1.057 108 K HN 0.080 nan 8.250 nan 0.000 0.447 109 V N 2.687 122.313 119.914 -0.480 0.000 2.439 109 V HA -0.006 4.114 4.120 0.000 0.000 0.271 109 V C 1.260 177.147 176.094 -0.346 0.000 1.040 109 V CA 0.042 61.858 62.300 -0.807 0.000 1.002 109 V CB 1.072 32.045 31.823 -1.416 0.000 1.000 109 V HN 0.608 nan 8.190 nan 0.000 0.477 110 V N 4.244 124.025 119.914 -0.222 0.000 3.565 110 V HA 0.295 4.416 4.120 0.000 0.000 0.260 110 V C 0.820 176.879 176.094 -0.057 0.000 1.231 110 V CA 1.151 63.410 62.300 -0.068 0.000 1.100 110 V CB 0.987 32.793 31.823 -0.028 0.000 0.807 110 V HN 0.790 nan 8.190 nan 0.000 0.454 111 S N 0.948 116.575 115.700 -0.121 0.000 2.668 111 S HA 0.590 5.060 4.470 0.000 0.000 0.277 111 S C -0.969 173.569 174.600 -0.103 0.000 1.170 111 S CA -0.596 57.557 58.200 -0.079 0.000 0.994 111 S CB 1.380 64.544 63.200 -0.060 0.000 1.051 111 S HN 0.393 nan 8.310 nan 0.000 0.484 112 M N 5.696 125.280 119.600 -0.027 0.000 2.197 112 M HA 0.585 5.065 4.480 0.000 0.000 0.301 112 M C -1.571 174.801 176.300 0.120 0.000 0.987 112 M CA -0.357 54.982 55.300 0.064 0.000 0.921 112 M CB 1.217 33.872 32.600 0.092 0.000 1.569 112 M HN 0.689 nan 8.290 nan 0.000 0.431 113 R N 3.636 124.245 120.500 0.182 0.000 2.483 113 R HA 0.640 4.981 4.340 0.000 0.000 0.303 113 R C -1.084 175.331 176.300 0.192 0.000 0.987 113 R CA -0.610 55.561 56.100 0.119 0.000 0.881 113 R CB 2.063 32.384 30.300 0.036 0.000 1.177 113 R HN 0.772 nan 8.270 nan 0.000 0.451 114 A N 4.931 127.877 122.820 0.212 0.000 2.252 114 A HA 0.401 4.721 4.320 0.000 0.000 0.309 114 A C -0.255 177.465 177.584 0.226 0.000 1.285 114 A CA -0.497 51.730 52.037 0.316 0.000 0.900 114 A CB 0.386 19.695 19.000 0.515 0.000 1.157 114 A HN 0.663 nan 8.150 nan 0.000 0.536 115 L N 4.157 125.504 121.223 0.207 0.000 2.265 115 L HA 0.691 5.031 4.340 0.000 0.000 0.289 115 L C -0.976 176.022 176.870 0.213 0.000 1.033 115 L CA -0.307 54.594 54.840 0.102 0.000 0.814 115 L CB 0.420 42.522 42.059 0.070 0.000 1.203 115 L HN 0.822 nan 8.230 nan 0.000 0.423 116 F N 1.516 121.461 119.950 -0.008 0.000 2.708 116 F HA 0.785 5.313 4.527 0.001 0.000 0.309 116 F C -0.411 175.376 175.800 -0.022 0.000 1.120 116 F CA -0.774 57.210 58.000 -0.028 0.000 0.978 116 F CB 0.778 39.753 39.000 -0.042 0.000 1.283 116 F HN 0.350 nan 8.300 nan 0.000 0.439 117 G N 0.986 109.840 108.800 0.089 0.000 3.042 117 G HA2 0.459 4.419 3.960 0.000 0.000 0.278 117 G HA3 0.459 4.419 3.960 0.000 0.000 0.278 117 G C -0.220 174.719 174.900 0.066 0.000 1.371 117 G CA -0.745 44.353 45.100 -0.003 0.000 1.009 117 G HN 0.630 nan 8.290 nan 0.000 0.523 118 E N -0.028 120.180 120.200 0.014 0.000 2.171 118 E HA -0.136 4.214 4.350 0.000 0.000 0.197 118 E C 2.136 178.704 176.600 -0.054 0.000 0.997 118 E CA 0.873 57.273 56.400 0.001 0.000 0.810 118 E CB 0.022 29.716 29.700 -0.010 0.000 0.738 118 E HN 0.297 nan 8.360 nan 0.000 0.467 119 K N 0.493 120.865 120.400 -0.045 0.000 2.442 119 K HA -0.057 4.263 4.320 0.000 0.000 0.198 119 K C 1.025 177.529 176.600 -0.161 0.000 1.042 119 K CA 0.538 56.780 56.287 -0.074 0.000 0.958 119 K CB -0.457 32.036 32.500 -0.013 0.000 0.766 119 K HN 0.197 nan 8.250 nan 0.000 0.474 120 N N 0.008 118.636 118.700 -0.120 0.000 2.230 120 N HA 0.160 4.900 4.740 0.000 0.000 0.202 120 N C -0.353 174.980 175.510 -0.294 0.000 1.119 120 N CA -0.015 52.967 53.050 -0.114 0.000 0.851 120 N CB 0.511 39.039 38.487 0.068 0.000 0.990 120 N HN 0.046 nan 8.380 nan 0.000 0.497 121 I N 1.316 121.650 120.570 -0.392 0.000 2.328 121 I HA 0.193 4.363 4.170 0.000 0.000 0.287 121 I C -0.793 175.047 176.117 -0.462 0.000 1.012 121 I CA -0.653 60.480 61.300 -0.278 0.000 1.195 121 I CB 0.620 38.581 38.000 -0.065 0.000 1.350 121 I HN 0.094 nan 8.210 nan 0.000 0.464 122 H N 5.074 124.120 119.070 -0.040 0.000 2.587 122 H HA 0.500 5.056 4.556 0.000 0.000 0.325 122 H C 0.006 175.296 175.328 -0.064 0.000 1.012 122 H CA -0.626 55.397 56.048 -0.042 0.000 1.213 122 H CB 1.465 31.198 29.762 -0.049 0.000 1.431 122 H HN 0.654 nan 8.280 nan 0.000 0.492 123 A N 3.071 125.918 122.820 0.044 0.000 2.666 123 A HA 0.504 4.824 4.320 0.000 0.000 0.312 123 A C 1.330 178.925 177.584 0.018 0.000 1.471 123 A CA 0.239 52.288 52.037 0.018 0.000 1.134 123 A CB -1.143 17.881 19.000 0.040 0.000 1.129 123 A HN 1.148 nan 8.150 nan 0.000 0.539 124 G N 0.160 108.954 108.800 -0.010 0.000 2.131 124 G HA2 0.273 4.233 3.960 0.000 0.000 0.201 124 G HA3 0.273 4.233 3.960 0.000 0.000 0.201 124 G C 0.185 175.077 174.900 -0.012 0.000 1.000 124 G CA 0.147 45.239 45.100 -0.014 0.000 0.680 124 G HN 2.037 nan 8.290 nan 0.000 0.514 125 A N 0.000 122.816 122.820 -0.007 0.000 2.254 125 A HA 0.000 4.320 4.320 0.000 0.000 0.244 125 A CA 0.000 52.013 52.037 -0.039 0.000 0.836 125 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 125 A HN 0.000 nan 8.150 nan 0.000 0.486