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 2qsp_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLTAEEKAAV TAFWGKVKVD EVGGEALGRL LVVYPWTQRF FESFGDLSTA DATA SEQUENCE DAVMNNPKVK AHGKKVLDSF SNGMKHLDDL KGTFAALSEL HCDKLHVDPE DATA SEQUENCE NFKLLGNVLV VVLARNFGKE FTPVLQADFQ KVVAGVANAL AHRYH 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 0.000 176.277 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 2 L N 2.437 123.628 121.223 -0.053 0.000 2.375 2 L HA 0.410 4.754 4.340 0.007 0.000 0.271 2 L C 0.662 177.503 176.870 -0.049 0.000 1.107 2 L CA -0.524 54.279 54.840 -0.062 0.000 0.806 2 L CB 0.991 42.996 42.059 -0.091 0.000 1.146 2 L HN 0.455 nan 8.230 nan 0.000 0.447 3 T N -1.205 113.323 114.554 -0.044 0.000 2.802 3 T HA 0.204 4.558 4.350 0.007 0.000 0.305 3 T C 1.299 175.976 174.700 -0.038 0.000 1.053 3 T CA -0.039 62.039 62.100 -0.035 0.000 1.058 3 T CB 1.244 70.094 68.868 -0.030 0.000 0.988 3 T HN 0.678 nan 8.240 nan 0.000 0.539 4 A N 0.287 123.088 122.820 -0.030 0.000 1.917 4 A HA -0.160 4.164 4.320 0.007 0.000 0.219 4 A C 2.326 179.894 177.584 -0.028 0.000 1.182 4 A CA 2.114 54.133 52.037 -0.029 0.000 0.633 4 A CB -1.229 17.759 19.000 -0.021 0.000 0.819 4 A HN 1.052 nan 8.150 nan 0.000 0.448 5 E N -0.299 119.886 120.200 -0.024 0.000 2.110 5 E HA -0.233 4.121 4.350 0.007 0.000 0.193 5 E C 1.901 178.484 176.600 -0.028 0.000 0.988 5 E CA 1.439 57.827 56.400 -0.020 0.000 0.804 5 E CB -0.132 29.558 29.700 -0.018 0.000 0.745 5 E HN 0.777 nan 8.360 nan 0.000 0.458 6 E N 0.275 120.449 120.200 -0.043 0.000 2.107 6 E HA -0.147 4.207 4.350 0.007 0.000 0.191 6 E C 2.075 178.624 176.600 -0.085 0.000 0.982 6 E CA 0.659 57.020 56.400 -0.065 0.000 0.809 6 E CB 0.020 29.675 29.700 -0.075 0.000 0.756 6 E HN 0.104 nan 8.360 nan 0.000 0.459 7 K N 0.673 121.028 120.400 -0.076 0.000 2.097 7 K HA -0.094 4.230 4.320 0.007 0.000 0.205 7 K C 2.090 178.658 176.600 -0.054 0.000 1.050 7 K CA 1.006 57.241 56.287 -0.086 0.000 0.938 7 K CB -0.015 32.441 32.500 -0.073 0.000 0.718 7 K HN 0.055 nan 8.250 nan 0.000 0.442 8 A N 1.032 123.836 122.820 -0.027 0.000 1.898 8 A HA -0.052 4.272 4.320 0.007 0.000 0.216 8 A C 2.298 179.901 177.584 0.032 0.000 1.181 8 A CA 1.637 53.675 52.037 0.002 0.000 0.620 8 A CB -0.713 18.289 19.000 0.004 0.000 0.819 8 A HN 0.424 nan 8.150 nan 0.000 0.442 9 A N -0.548 122.287 122.820 0.025 0.000 1.865 9 A HA -0.087 4.237 4.320 0.007 0.000 0.217 9 A C 2.270 179.931 177.584 0.129 0.000 1.191 9 A CA 1.957 54.033 52.037 0.064 0.000 0.623 9 A CB -1.128 17.887 19.000 0.024 0.000 0.826 9 A HN 0.417 nan 8.150 nan 0.000 0.444 10 V N -0.399 119.527 119.914 0.019 0.000 2.343 10 V HA -0.233 3.891 4.120 0.007 0.000 0.247 10 V C 2.801 179.013 176.094 0.196 0.000 1.051 10 V CA 2.603 64.877 62.300 -0.044 0.000 1.036 10 V CB -0.914 30.654 31.823 -0.425 0.000 0.654 10 V HN 0.663 nan 8.190 nan 0.000 0.451 11 T N -0.047 114.570 114.554 0.105 0.000 2.777 11 T HA -0.106 4.248 4.350 0.007 0.000 0.266 11 T C 2.000 176.823 174.700 0.205 0.000 1.040 11 T CA 1.464 63.647 62.100 0.139 0.000 1.141 11 T CB -0.384 68.513 68.868 0.049 0.000 0.868 11 T HN 0.571 nan 8.240 nan 0.000 0.444 12 A N 1.057 123.986 122.820 0.182 0.000 1.877 12 A HA -0.027 4.297 4.320 0.007 0.000 0.216 12 A C 2.013 179.728 177.584 0.219 0.000 1.186 12 A CA 1.332 53.468 52.037 0.164 0.000 0.620 12 A CB -0.980 18.102 19.000 0.138 0.000 0.822 12 A HN 0.460 nan 8.150 nan 0.000 0.443 13 F N -0.829 119.239 119.950 0.196 0.000 2.075 13 F HA -0.189 4.346 4.527 0.014 0.000 0.297 13 F C 2.251 178.194 175.800 0.239 0.000 1.113 13 F CA 1.720 59.854 58.000 0.222 0.000 1.218 13 F CB -0.450 38.781 39.000 0.385 0.000 0.984 13 F HN 0.511 nan 8.300 nan 0.000 0.472 14 W N 1.224 122.637 121.300 0.189 0.000 2.363 14 W HA -0.144 4.521 4.660 0.008 0.000 0.296 14 W C 2.314 178.786 176.519 -0.078 0.000 1.212 14 W CA 1.331 58.714 57.345 0.064 0.000 1.260 14 W CB -0.831 28.777 29.460 0.248 0.000 1.131 14 W HN 0.208 nan 8.180 nan 0.000 0.530 15 G N 1.254 110.098 108.800 0.073 0.000 2.476 15 G HA2 -0.371 3.593 3.960 0.007 0.000 0.218 15 G HA3 -0.371 3.593 3.960 0.007 0.000 0.218 15 G C 1.479 176.276 174.900 -0.171 0.000 1.164 15 G CA 1.596 46.669 45.100 -0.045 0.000 0.768 15 G HN 0.436 nan 8.290 nan 0.000 0.560 16 K N 0.380 120.642 120.400 -0.230 0.000 2.186 16 K HA 0.167 4.490 4.320 0.007 0.000 0.202 16 K C 1.138 177.494 176.600 -0.406 0.000 1.052 16 K CA 0.530 56.657 56.287 -0.267 0.000 0.965 16 K CB -0.546 31.832 32.500 -0.203 0.000 0.746 16 K HN 0.297 nan 8.250 nan 0.000 0.457 17 V N 1.184 120.685 119.914 -0.687 0.000 2.715 17 V HA 0.230 4.354 4.120 0.007 0.000 0.299 17 V C -0.591 175.197 176.094 -0.510 0.000 1.054 17 V CA -1.010 60.795 62.300 -0.825 0.000 1.077 17 V CB 0.703 31.532 31.823 -1.656 0.000 0.972 17 V HN 0.031 nan 8.190 nan 0.000 0.484 18 K N 3.732 123.988 120.400 -0.241 0.000 2.284 18 K HA 0.444 4.768 4.320 0.007 0.000 0.287 18 K C 0.391 176.964 176.600 -0.045 0.000 1.081 18 K CA 0.189 56.401 56.287 -0.124 0.000 0.910 18 K CB 1.127 33.605 32.500 -0.037 0.000 1.088 18 K HN 0.840 nan 8.250 nan 0.000 0.478 19 V N -1.160 118.659 119.914 -0.159 0.000 3.176 19 V HA 0.106 4.230 4.120 0.007 0.000 0.332 19 V C 0.396 176.452 176.094 -0.064 0.000 1.414 19 V CA -0.251 61.979 62.300 -0.118 0.000 1.133 19 V CB 0.007 31.618 31.823 -0.353 0.000 1.088 19 V HN 0.604 nan 8.190 nan 0.000 0.473 20 D N 0.582 120.948 120.400 -0.056 0.000 2.348 20 D HA -0.120 4.524 4.640 0.007 0.000 0.216 20 D C 1.421 177.706 176.300 -0.025 0.000 0.970 20 D CA 1.039 55.020 54.000 -0.033 0.000 0.889 20 D CB -0.033 40.747 40.800 -0.033 0.000 0.912 20 D HN 0.648 nan 8.370 nan 0.000 0.524 21 E N -0.193 119.985 120.200 -0.036 0.000 2.498 21 E HA 0.097 4.451 4.350 0.007 0.000 0.203 21 E C 1.654 178.228 176.600 -0.044 0.000 1.013 21 E CA -0.122 56.254 56.400 -0.041 0.000 0.927 21 E CB 0.864 30.530 29.700 -0.056 0.000 1.012 21 E HN 0.091 nan 8.360 nan 0.000 0.482 22 V N 0.964 120.858 119.914 -0.033 0.000 2.358 22 V HA -0.181 3.943 4.120 0.007 0.000 0.246 22 V C 2.340 178.428 176.094 -0.010 0.000 1.047 22 V CA 2.235 64.518 62.300 -0.028 0.000 1.035 22 V CB -0.691 31.147 31.823 0.025 0.000 0.658 22 V HN 0.390 nan 8.190 nan 0.000 0.452 23 G N 0.018 108.829 108.800 0.019 0.000 2.421 23 G HA2 -0.157 3.807 3.960 0.007 0.000 0.216 23 G HA3 -0.157 3.807 3.960 0.007 0.000 0.216 23 G C 1.634 176.532 174.900 -0.002 0.000 1.171 23 G CA 0.918 46.030 45.100 0.019 0.000 0.775 23 G HN 0.580 nan 8.290 nan 0.000 0.543 24 G N 0.211 109.007 108.800 -0.006 0.000 2.422 24 G HA2 -0.150 3.814 3.960 0.007 0.000 0.218 24 G HA3 -0.150 3.814 3.960 0.007 0.000 0.218 24 G C 1.539 176.424 174.900 -0.025 0.000 1.146 24 G CA 1.147 46.241 45.100 -0.010 0.000 0.769 24 G HN 0.534 nan 8.290 nan 0.000 0.547 25 E N 0.411 120.589 120.200 -0.038 0.000 2.072 25 E HA -0.001 4.353 4.350 0.007 0.000 0.191 25 E C 2.761 179.333 176.600 -0.047 0.000 0.985 25 E CA 0.858 57.227 56.400 -0.052 0.000 0.801 25 E CB -0.186 29.470 29.700 -0.074 0.000 0.750 25 E HN 0.327 nan 8.360 nan 0.000 0.452 26 A N 1.605 124.400 122.820 -0.041 0.000 1.877 26 A HA -0.147 4.177 4.320 0.007 0.000 0.216 26 A C 2.243 179.814 177.584 -0.022 0.000 1.186 26 A CA 0.913 52.931 52.037 -0.033 0.000 0.620 26 A CB -0.713 18.264 19.000 -0.039 0.000 0.822 26 A HN 0.386 nan 8.150 nan 0.000 0.443 27 L N -0.642 120.567 121.223 -0.023 0.000 2.046 27 L HA -0.151 4.193 4.340 0.007 0.000 0.208 27 L C 2.652 179.480 176.870 -0.070 0.000 1.077 27 L CA 1.762 56.577 54.840 -0.041 0.000 0.747 27 L CB -0.994 41.047 42.059 -0.030 0.000 0.896 27 L HN 0.502 nan 8.230 nan 0.000 0.432 28 G N -0.532 108.236 108.800 -0.054 0.000 2.459 28 G HA2 -0.284 3.679 3.960 0.007 0.000 0.217 28 G HA3 -0.284 3.679 3.960 0.007 0.000 0.217 28 G C 1.672 176.538 174.900 -0.057 0.000 1.183 28 G CA 0.557 45.625 45.100 -0.054 0.000 0.776 28 G HN 0.306 nan 8.290 nan 0.000 0.552 29 R N -0.576 119.894 120.500 -0.050 0.000 2.091 29 R HA -0.022 4.322 4.340 0.007 0.000 0.238 29 R C 2.541 178.813 176.300 -0.046 0.000 1.136 29 R CA 1.174 57.241 56.100 -0.056 0.000 0.959 29 R CB -0.605 29.666 30.300 -0.047 0.000 0.856 29 R HN 0.357 nan 8.270 nan 0.000 0.437 30 L N 1.262 122.489 121.223 0.008 0.000 2.021 30 L HA -0.216 4.128 4.340 0.007 0.000 0.215 30 L C 1.950 178.821 176.870 0.001 0.000 1.074 30 L CA 1.794 56.686 54.840 0.086 0.000 0.760 30 L CB -0.295 41.797 42.059 0.056 0.000 0.889 30 L HN 0.168 nan 8.230 nan 0.000 0.433 31 L N -2.238 118.951 121.223 -0.056 0.000 2.217 31 L HA -0.108 4.236 4.340 0.007 0.000 0.211 31 L C 2.274 179.091 176.870 -0.089 0.000 1.107 31 L CA 0.455 55.252 54.840 -0.071 0.000 0.783 31 L CB -0.674 41.343 42.059 -0.069 0.000 0.919 31 L HN 0.137 nan 8.230 nan 0.000 0.442 32 V N -0.662 119.191 119.914 -0.100 0.000 2.346 32 V HA -0.140 3.983 4.120 0.007 0.000 0.244 32 V C 2.349 178.331 176.094 -0.185 0.000 1.037 32 V CA 1.124 63.357 62.300 -0.112 0.000 1.029 32 V CB 0.143 31.909 31.823 -0.094 0.000 0.663 32 V HN 0.165 nan 8.190 nan 0.000 0.454 33 V N -1.522 118.214 119.914 -0.297 0.000 2.591 33 V HA -0.073 4.051 4.120 0.007 0.000 0.249 33 V C 0.660 176.282 176.094 -0.786 0.000 1.053 33 V CA 1.177 63.135 62.300 -0.571 0.000 1.068 33 V CB -0.546 30.805 31.823 -0.787 0.000 0.689 33 V HN 0.605 nan 8.190 nan 0.000 0.462 34 Y N -0.591 119.515 120.300 -0.323 0.000 2.748 34 Y HA 0.411 4.963 4.550 0.004 0.000 0.359 34 Y C -2.092 173.340 175.900 -0.781 0.000 1.030 34 Y CA -2.669 54.972 58.100 -0.765 0.000 1.169 34 Y CB 0.620 38.405 38.460 -1.124 0.000 1.127 34 Y HN 0.168 nan 8.280 nan 0.000 0.644 35 P HA -0.121 nan 4.420 nan 0.000 0.226 35 P C 1.269 178.589 177.300 0.033 0.000 1.153 35 P CA 1.068 64.129 63.100 -0.065 0.000 0.777 35 P CB -0.058 31.662 31.700 0.033 0.000 0.794 36 W N 0.472 121.849 121.300 0.129 0.000 2.364 36 W HA -0.180 4.481 4.660 0.003 0.000 0.281 36 W C 1.487 178.101 176.519 0.158 0.000 1.219 36 W CA 1.630 59.036 57.345 0.101 0.000 1.220 36 W CB -2.548 26.964 29.460 0.088 0.000 1.127 36 W HN -0.061 nan 8.180 nan 0.000 0.556 37 T N -1.557 112.851 114.554 -0.244 0.000 3.007 37 T HA -0.194 4.160 4.350 0.007 0.000 0.270 37 T C 1.549 176.462 174.700 0.355 0.000 1.107 37 T CA 1.555 63.747 62.100 0.153 0.000 1.118 37 T CB -0.596 68.263 68.868 -0.016 0.000 0.889 37 T HN 0.496 nan 8.240 nan 0.000 0.506 38 Q N 0.539 120.443 119.800 0.173 0.000 2.234 38 Q HA -0.069 4.274 4.340 0.007 0.000 0.206 38 Q C 2.501 178.570 176.000 0.115 0.000 0.980 38 Q CA 1.051 56.959 55.803 0.176 0.000 0.869 38 Q CB -0.282 28.508 28.738 0.088 0.000 0.912 38 Q HN 0.557 nan 8.270 nan 0.000 0.436 39 R N 0.148 120.652 120.500 0.006 0.000 2.133 39 R HA -0.185 4.159 4.340 0.007 0.000 0.247 39 R C 1.485 177.593 176.300 -0.320 0.000 1.151 39 R CA 1.520 57.498 56.100 -0.205 0.000 0.971 39 R CB -0.134 29.942 30.300 -0.373 0.000 0.866 39 R HN 0.236 nan 8.270 nan 0.000 0.447 40 F N -1.583 118.269 119.950 -0.164 0.000 2.661 40 F HA 0.018 4.549 4.527 0.007 0.000 0.298 40 F C 0.604 175.922 175.800 -0.802 0.000 1.137 40 F CA 0.398 58.105 58.000 -0.489 0.000 1.454 40 F CB 0.354 38.929 39.000 -0.709 0.000 1.103 40 F HN -0.058 nan 8.300 nan 0.000 0.577 41 F N -0.636 119.230 119.950 -0.141 0.000 2.850 41 F HA 0.205 4.735 4.527 0.006 0.000 0.329 41 F C 1.541 177.198 175.800 -0.240 0.000 1.182 41 F CA -0.742 56.982 58.000 -0.461 0.000 1.270 41 F CB -0.401 38.190 39.000 -0.683 0.000 0.979 41 F HN -0.095 nan 8.300 nan 0.000 0.506 42 E N 0.772 120.964 120.200 -0.013 0.000 2.160 42 E HA -0.208 4.146 4.350 0.007 0.000 0.195 42 E C 2.171 178.839 176.600 0.113 0.000 0.991 42 E CA 1.728 58.156 56.400 0.046 0.000 0.810 42 E CB 0.194 29.899 29.700 0.009 0.000 0.742 42 E HN 0.373 nan 8.360 nan 0.000 0.466 43 S N -0.593 115.191 115.700 0.140 0.000 2.547 43 S HA -0.081 4.393 4.470 0.007 0.000 0.235 43 S C 1.363 176.200 174.600 0.394 0.000 0.980 43 S CA 0.227 58.565 58.200 0.229 0.000 0.941 43 S CB -0.273 63.062 63.200 0.224 0.000 0.763 43 S HN 0.205 nan 8.310 nan 0.000 0.532 44 F N 2.560 122.565 119.950 0.091 0.000 2.780 44 F HA 0.385 4.916 4.527 0.006 0.000 0.299 44 F C 2.007 177.836 175.800 0.048 0.000 1.146 44 F CA -0.386 57.660 58.000 0.076 0.000 1.428 44 F CB -0.604 38.452 39.000 0.093 0.000 1.115 44 F HN 0.500 nan 8.300 nan 0.000 0.583 45 G N -0.195 108.738 108.800 0.221 0.000 2.662 45 G HA2 -0.248 3.715 3.960 0.007 0.000 0.236 45 G HA3 -0.248 3.715 3.960 0.007 0.000 0.236 45 G C -0.598 174.364 174.900 0.103 0.000 1.212 45 G CA -0.207 44.967 45.100 0.123 0.000 0.968 45 G HN 0.130 nan 8.290 nan 0.000 0.576 46 D N 1.840 122.285 120.400 0.074 0.000 2.338 46 D HA 0.479 5.123 4.640 0.007 0.000 0.255 46 D C 1.131 177.468 176.300 0.060 0.000 1.237 46 D CA 0.050 54.083 54.000 0.055 0.000 0.883 46 D CB 0.202 41.022 40.800 0.035 0.000 1.087 46 D HN 0.410 nan 8.370 nan 0.000 0.485 47 L N 2.864 124.122 121.223 0.058 0.000 3.168 47 L HA 0.083 4.426 4.340 0.007 0.000 0.277 47 L C 1.814 178.703 176.870 0.031 0.000 1.245 47 L CA -0.176 54.693 54.840 0.049 0.000 1.035 47 L CB 0.287 42.384 42.059 0.064 0.000 1.399 47 L HN 0.277 nan 8.230 nan 0.000 0.580 48 S N -1.449 114.267 115.700 0.026 0.000 2.496 48 S HA 0.021 4.495 4.470 0.007 0.000 0.224 48 S C 0.946 175.553 174.600 0.012 0.000 0.996 48 S CA 0.526 58.738 58.200 0.020 0.000 0.927 48 S CB -0.263 62.949 63.200 0.019 0.000 0.774 48 S HN 0.459 nan 8.310 nan 0.000 0.524 49 T N -3.512 111.047 114.554 0.007 0.000 2.883 49 T HA 0.802 5.156 4.350 0.007 0.000 0.301 49 T C 1.027 175.722 174.700 -0.007 0.000 1.158 49 T CA -0.369 61.730 62.100 -0.001 0.000 1.007 49 T CB 1.313 70.180 68.868 -0.002 0.000 1.186 49 T HN 0.131 nan 8.240 nan 0.000 0.499 50 A N 1.271 124.082 122.820 -0.015 0.000 1.903 50 A HA -0.138 4.186 4.320 0.007 0.000 0.219 50 A C 1.931 179.502 177.584 -0.022 0.000 1.191 50 A CA 2.248 54.271 52.037 -0.025 0.000 0.638 50 A CB -1.214 17.767 19.000 -0.032 0.000 0.823 50 A HN 0.918 nan 8.150 nan 0.000 0.451 51 D N -0.227 120.163 120.400 -0.018 0.000 2.123 51 D HA -0.075 4.569 4.640 0.007 0.000 0.196 51 D C 2.284 178.578 176.300 -0.011 0.000 0.992 51 D CA 1.563 55.553 54.000 -0.016 0.000 0.833 51 D CB -0.470 40.321 40.800 -0.014 0.000 0.954 51 D HN 0.442 nan 8.370 nan 0.000 0.455 52 A N 0.655 123.472 122.820 -0.005 0.000 1.877 52 A HA -0.154 4.170 4.320 0.007 0.000 0.216 52 A C 2.588 180.175 177.584 0.006 0.000 1.186 52 A CA 1.454 53.493 52.037 0.003 0.000 0.620 52 A CB -0.846 18.160 19.000 0.010 0.000 0.822 52 A HN 0.143 nan 8.150 nan 0.000 0.443 53 V N 0.065 119.981 119.914 0.003 0.000 2.255 53 V HA -0.323 3.801 4.120 0.007 0.000 0.247 53 V C 2.693 178.783 176.094 -0.007 0.000 1.051 53 V CA 2.185 64.487 62.300 0.002 0.000 1.018 53 V CB -0.704 31.112 31.823 -0.012 0.000 0.641 53 V HN 0.519 nan 8.190 nan 0.000 0.445 54 M N 0.072 119.662 119.600 -0.017 0.000 2.229 54 M HA -0.041 4.442 4.480 0.007 0.000 0.264 54 M C 1.607 177.895 176.300 -0.021 0.000 1.063 54 M CA 1.330 56.615 55.300 -0.025 0.000 1.114 54 M CB -1.268 31.313 32.600 -0.032 0.000 1.387 54 M HN 0.420 nan 8.290 nan 0.000 0.420 55 N N 0.652 119.342 118.700 -0.016 0.000 2.336 55 N HA -0.011 4.733 4.740 0.007 0.000 0.189 55 N C 0.314 175.817 175.510 -0.013 0.000 1.113 55 N CA 0.018 53.058 53.050 -0.016 0.000 0.858 55 N CB -0.127 38.351 38.487 -0.015 0.000 0.970 55 N HN 0.328 nan 8.380 nan 0.000 0.471 56 N N 2.540 121.237 118.700 -0.005 0.000 2.438 56 N HA 0.040 4.784 4.740 0.007 0.000 0.267 56 N C -1.751 173.744 175.510 -0.025 0.000 1.222 56 N CA -1.166 51.883 53.050 -0.001 0.000 0.930 56 N CB 1.587 40.093 38.487 0.032 0.000 1.083 56 N HN -0.032 nan 8.380 nan 0.000 0.476 57 P HA -0.049 nan 4.420 nan 0.000 0.220 57 P C 0.844 178.074 177.300 -0.116 0.000 1.148 57 P CA 1.216 64.278 63.100 -0.063 0.000 0.803 57 P CB 0.407 32.071 31.700 -0.059 0.000 0.782 58 K N -0.608 119.676 120.400 -0.193 0.000 2.097 58 K HA -0.046 4.278 4.320 0.007 0.000 0.205 58 K C 1.892 178.269 176.600 -0.372 0.000 1.050 58 K CA 0.964 56.979 56.287 -0.452 0.000 0.938 58 K CB -0.644 31.375 32.500 -0.801 0.000 0.718 58 K HN -0.018 nan 8.250 nan 0.000 0.442 59 V N 1.842 121.710 119.914 -0.076 0.000 2.295 59 V HA -0.273 3.851 4.120 0.007 0.000 0.246 59 V C 2.053 178.181 176.094 0.057 0.000 1.049 59 V CA 1.732 64.096 62.300 0.107 0.000 1.024 59 V CB -0.347 31.521 31.823 0.076 0.000 0.648 59 V HN 0.290 nan 8.190 nan 0.000 0.447 60 K N 0.086 120.485 120.400 -0.001 0.000 2.026 60 K HA -0.149 4.175 4.320 0.007 0.000 0.208 60 K C 2.311 178.914 176.600 0.005 0.000 1.048 60 K CA 1.549 57.834 56.287 -0.004 0.000 0.929 60 K CB -0.421 32.066 32.500 -0.021 0.000 0.713 60 K HN 0.480 nan 8.250 nan 0.000 0.439 61 A N 0.712 123.523 122.820 -0.014 0.000 1.898 61 A HA -0.215 4.109 4.320 0.007 0.000 0.216 61 A C 1.961 179.583 177.584 0.063 0.000 1.181 61 A CA 1.801 53.838 52.037 -0.000 0.000 0.620 61 A CB -0.730 18.245 19.000 -0.042 0.000 0.819 61 A HN 0.385 nan 8.150 nan 0.000 0.442 62 H N -0.368 118.711 119.070 0.015 0.000 2.357 62 H HA 0.005 4.565 4.556 0.006 0.000 0.301 62 H C 2.167 177.576 175.328 0.135 0.000 1.082 62 H CA 1.834 57.972 56.048 0.149 0.000 1.342 62 H CB -0.593 29.403 29.762 0.390 0.000 1.389 62 H HN 0.331 nan 8.280 nan 0.000 0.511 63 G N 0.563 109.397 108.800 0.058 0.000 2.469 63 G HA2 -0.340 3.624 3.960 0.007 0.000 0.219 63 G HA3 -0.340 3.624 3.960 0.007 0.000 0.219 63 G C 1.723 176.615 174.900 -0.013 0.000 1.150 63 G CA 0.860 45.953 45.100 -0.012 0.000 0.763 63 G HN 0.427 nan 8.290 nan 0.000 0.561 64 K N 0.357 120.761 120.400 0.007 0.000 2.097 64 K HA -0.112 4.212 4.320 0.007 0.000 0.206 64 K C 2.493 179.113 176.600 0.034 0.000 1.049 64 K CA 1.098 57.401 56.287 0.027 0.000 0.933 64 K CB -0.041 32.473 32.500 0.024 0.000 0.717 64 K HN 0.127 nan 8.250 nan 0.000 0.442 65 K N 0.337 120.735 120.400 -0.003 0.000 2.057 65 K HA -0.094 4.230 4.320 0.007 0.000 0.207 65 K C 2.142 178.750 176.600 0.014 0.000 1.049 65 K CA 0.994 57.284 56.287 0.005 0.000 0.931 65 K CB -0.433 32.060 32.500 -0.011 0.000 0.714 65 K HN 0.039 nan 8.250 nan 0.000 0.440 66 V N 1.832 121.708 119.914 -0.064 0.000 2.295 66 V HA -0.225 3.899 4.120 0.007 0.000 0.246 66 V C 2.424 178.604 176.094 0.143 0.000 1.049 66 V CA 1.346 63.655 62.300 0.015 0.000 1.024 66 V CB -0.471 31.326 31.823 -0.042 0.000 0.648 66 V HN 0.123 nan 8.190 nan 0.000 0.447 67 L N 0.170 121.479 121.223 0.143 0.000 2.083 67 L HA -0.162 4.182 4.340 0.007 0.000 0.209 67 L C 2.120 179.202 176.870 0.353 0.000 1.083 67 L CA 1.940 56.943 54.840 0.271 0.000 0.752 67 L CB -0.797 41.404 42.059 0.237 0.000 0.899 67 L HN 0.305 nan 8.230 nan 0.000 0.433 68 D N -1.274 119.265 120.400 0.231 0.000 2.133 68 D HA -0.215 4.429 4.640 0.007 0.000 0.195 68 D C 2.363 178.789 176.300 0.210 0.000 0.997 68 D CA 1.555 55.678 54.000 0.205 0.000 0.840 68 D CB -0.190 40.686 40.800 0.127 0.000 0.947 68 D HN 0.339 nan 8.370 nan 0.000 0.452 69 S N -0.742 115.084 115.700 0.211 0.000 2.368 69 S HA -0.165 4.309 4.470 0.007 0.000 0.225 69 S C 1.827 176.628 174.600 0.335 0.000 1.030 69 S CA 0.652 58.988 58.200 0.227 0.000 0.999 69 S CB -0.459 62.906 63.200 0.276 0.000 0.844 69 S HN 0.260 nan 8.310 nan 0.000 0.459 70 F N 2.174 122.257 119.950 0.222 0.000 2.126 70 F HA -0.099 4.430 4.527 0.004 0.000 0.299 70 F C 2.420 178.293 175.800 0.121 0.000 1.096 70 F CA 1.921 60.029 58.000 0.181 0.000 1.255 70 F CB -0.728 38.334 39.000 0.102 0.000 0.997 70 F HN 0.176 nan 8.300 nan 0.000 0.479 71 S N 0.219 116.066 115.700 0.246 0.000 2.382 71 S HA -0.231 4.243 4.470 0.007 0.000 0.228 71 S C 1.734 176.353 174.600 0.032 0.000 1.027 71 S CA 1.306 59.608 58.200 0.170 0.000 0.991 71 S CB -0.705 62.791 63.200 0.493 0.000 0.823 71 S HN 0.528 nan 8.310 nan 0.000 0.469 72 N N 1.676 120.416 118.700 0.067 0.000 2.061 72 N HA -0.108 4.636 4.740 0.007 0.000 0.193 72 N C 1.799 177.325 175.510 0.027 0.000 1.030 72 N CA 1.845 54.923 53.050 0.048 0.000 0.856 72 N CB -0.947 37.530 38.487 -0.017 0.000 1.023 72 N HN 0.349 nan 8.380 nan 0.000 0.424 73 G N 0.477 109.253 108.800 -0.041 0.000 2.476 73 G HA2 -0.252 3.712 3.960 0.007 0.000 0.218 73 G HA3 -0.252 3.712 3.960 0.007 0.000 0.218 73 G C 1.436 176.240 174.900 -0.160 0.000 1.164 73 G CA 1.032 46.132 45.100 -0.000 0.000 0.768 73 G HN 0.261 nan 8.290 nan 0.000 0.560 74 M N 0.227 119.606 119.600 -0.369 0.000 2.267 74 M HA -0.021 4.463 4.480 0.007 0.000 0.263 74 M C 2.157 178.305 176.300 -0.253 0.000 1.063 74 M CA 1.186 56.242 55.300 -0.408 0.000 1.090 74 M CB -0.556 31.712 32.600 -0.553 0.000 1.392 74 M HN 0.228 nan 8.290 nan 0.000 0.422 75 K N -0.989 119.263 120.400 -0.245 0.000 2.426 75 K HA 0.001 4.325 4.320 0.007 0.000 0.193 75 K C 0.171 176.335 176.600 -0.726 0.000 1.028 75 K CA 0.462 56.495 56.287 -0.423 0.000 1.047 75 K CB 0.322 32.550 32.500 -0.454 0.000 0.821 75 K HN 0.408 nan 8.250 nan 0.000 0.513 76 H N 0.109 119.114 119.070 -0.107 0.000 2.716 76 H HA 0.128 4.688 4.556 0.006 0.000 0.230 76 H C 0.670 175.945 175.328 -0.087 0.000 1.401 76 H CA -0.149 55.842 56.048 -0.095 0.000 1.168 76 H CB 0.269 29.963 29.762 -0.113 0.000 1.935 76 H HN 0.009 nan 8.280 nan 0.000 0.538 77 L N -0.268 120.926 121.223 -0.048 0.000 2.275 77 L HA -0.105 4.239 4.340 0.007 0.000 0.215 77 L C 1.490 178.344 176.870 -0.027 0.000 1.119 77 L CA 0.955 55.760 54.840 -0.059 0.000 0.790 77 L CB 0.066 42.059 42.059 -0.110 0.000 0.919 77 L HN 0.145 nan 8.230 nan 0.000 0.443 78 D N -0.556 119.835 120.400 -0.014 0.000 2.347 78 D HA -0.090 4.554 4.640 0.007 0.000 0.215 78 D C 0.452 176.755 176.300 0.005 0.000 0.976 78 D CA 0.963 54.959 54.000 -0.007 0.000 0.884 78 D CB 0.161 40.957 40.800 -0.006 0.000 0.915 78 D HN 0.186 nan 8.370 nan 0.000 0.526 79 D N -0.366 120.045 120.400 0.018 0.000 3.100 79 D HA 0.102 4.746 4.640 0.007 0.000 0.350 79 D C 1.357 177.662 176.300 0.008 0.000 1.310 79 D CA -0.152 53.850 54.000 0.003 0.000 0.741 79 D CB -0.142 40.650 40.800 -0.015 0.000 1.248 79 D HN -0.067 nan 8.370 nan 0.000 0.527 80 L N 0.189 121.440 121.223 0.047 0.000 2.083 80 L HA -0.099 4.245 4.340 0.007 0.000 0.209 80 L C 2.417 179.370 176.870 0.138 0.000 1.083 80 L CA 0.998 55.924 54.840 0.143 0.000 0.752 80 L CB -0.196 41.943 42.059 0.133 0.000 0.899 80 L HN 0.165 nan 8.230 nan 0.000 0.433 81 K N 0.440 120.859 120.400 0.033 0.000 2.032 81 K HA -0.165 4.159 4.320 0.007 0.000 0.209 81 K C 2.051 178.598 176.600 -0.089 0.000 1.048 81 K CA 1.620 57.879 56.287 -0.046 0.000 0.927 81 K CB -0.337 32.104 32.500 -0.098 0.000 0.712 81 K HN 0.299 nan 8.250 nan 0.000 0.441 82 G N -0.433 108.312 108.800 -0.092 0.000 2.408 82 G HA2 -0.188 3.776 3.960 0.007 0.000 0.217 82 G HA3 -0.188 3.776 3.960 0.007 0.000 0.217 82 G C 1.392 176.189 174.900 -0.172 0.000 1.150 82 G CA 1.209 46.234 45.100 -0.125 0.000 0.776 82 G HN 0.350 nan 8.290 nan 0.000 0.542 83 T N 0.860 115.284 114.554 -0.217 0.000 2.746 83 T HA -0.068 4.286 4.350 0.007 0.000 0.267 83 T C 1.563 175.931 174.700 -0.554 0.000 1.039 83 T CA 0.956 62.792 62.100 -0.440 0.000 1.142 83 T CB -0.266 68.277 68.868 -0.542 0.000 0.866 83 T HN 0.261 nan 8.240 nan 0.000 0.444 84 F N 0.424 120.304 119.950 -0.117 0.000 2.664 84 F HA 0.551 5.084 4.527 0.009 0.000 0.303 84 F C 1.981 177.720 175.800 -0.101 0.000 1.092 84 F CA -0.657 57.275 58.000 -0.113 0.000 1.305 84 F CB -0.417 38.493 39.000 -0.151 0.000 1.054 84 F HN 0.070 nan 8.300 nan 0.000 0.565 85 A N 0.657 123.475 122.820 -0.003 0.000 1.883 85 A HA -0.154 4.170 4.320 0.007 0.000 0.217 85 A C 2.486 180.084 177.584 0.024 0.000 1.186 85 A CA 2.133 54.158 52.037 -0.021 0.000 0.624 85 A CB -1.052 17.903 19.000 -0.076 0.000 0.822 85 A HN 0.324 nan 8.150 nan 0.000 0.444 86 A N -0.585 122.240 122.820 0.008 0.000 1.873 86 A HA 0.017 4.341 4.320 0.007 0.000 0.215 86 A C 2.169 179.801 177.584 0.079 0.000 1.186 86 A CA 1.426 53.480 52.037 0.029 0.000 0.616 86 A CB -0.614 18.386 19.000 0.001 0.000 0.823 86 A HN 0.460 nan 8.150 nan 0.000 0.442 87 L N -0.479 120.810 121.223 0.111 0.000 2.191 87 L HA -0.152 4.192 4.340 0.007 0.000 0.212 87 L C 2.897 179.920 176.870 0.256 0.000 1.103 87 L CA 1.315 56.290 54.840 0.224 0.000 0.769 87 L CB -0.296 41.924 42.059 0.268 0.000 0.908 87 L HN 0.519 nan 8.230 nan 0.000 0.438 88 S N -0.229 115.547 115.700 0.126 0.000 2.356 88 S HA -0.254 4.220 4.470 0.007 0.000 0.223 88 S C 1.925 176.619 174.600 0.157 0.000 1.032 88 S CA 1.701 59.954 58.200 0.089 0.000 1.005 88 S CB -0.052 63.195 63.200 0.079 0.000 0.867 88 S HN 0.451 nan 8.310 nan 0.000 0.449 89 E N 0.004 120.281 120.200 0.129 0.000 2.038 89 E HA -0.184 4.170 4.350 0.007 0.000 0.195 89 E C 2.094 178.752 176.600 0.097 0.000 1.000 89 E CA 1.471 57.936 56.400 0.109 0.000 0.803 89 E CB -0.319 29.428 29.700 0.078 0.000 0.750 89 E HN 0.461 nan 8.360 nan 0.000 0.448 90 L N 0.434 121.712 121.223 0.091 0.000 2.012 90 L HA -0.219 4.125 4.340 0.007 0.000 0.210 90 L C 1.961 178.821 176.870 -0.016 0.000 1.073 90 L CA 2.206 57.057 54.840 0.018 0.000 0.748 90 L CB -0.614 41.442 42.059 -0.006 0.000 0.891 90 L HN 0.215 nan 8.230 nan 0.000 0.431 91 H N -1.921 117.182 119.070 0.055 0.000 2.395 91 H HA -0.124 4.437 4.556 0.008 0.000 0.299 91 H C 2.370 177.761 175.328 0.105 0.000 1.070 91 H CA 1.821 57.925 56.048 0.094 0.000 1.356 91 H CB -0.522 29.371 29.762 0.218 0.000 1.401 91 H HN 0.628 nan 8.280 nan 0.000 0.524 92 C N 0.342 119.802 119.300 0.267 0.000 2.587 92 C HA -0.075 4.389 4.460 0.007 0.000 0.282 92 C C 2.372 177.457 174.990 0.157 0.000 1.277 92 C CA 0.904 60.073 59.018 0.251 0.000 1.702 92 C CB -0.467 27.461 27.740 0.314 0.000 2.113 92 C HN 0.514 nan 8.230 nan 0.000 0.490 93 D N 0.214 120.676 120.400 0.103 0.000 2.144 93 D HA -0.084 4.560 4.640 0.007 0.000 0.200 93 D C 2.231 178.460 176.300 -0.118 0.000 0.978 93 D CA 1.242 55.274 54.000 0.054 0.000 0.833 93 D CB -0.179 40.660 40.800 0.065 0.000 0.961 93 D HN 0.653 nan 8.370 nan 0.000 0.470 94 K N -0.108 120.178 120.400 -0.190 0.000 2.244 94 K HA 0.176 4.500 4.320 0.007 0.000 0.200 94 K C 2.100 178.377 176.600 -0.539 0.000 1.052 94 K CA 0.078 56.184 56.287 -0.301 0.000 0.980 94 K CB 0.523 32.944 32.500 -0.133 0.000 0.838 94 K HN 0.039 nan 8.250 nan 0.000 0.481 95 L N 0.363 121.366 121.223 -0.366 0.000 2.529 95 L HA 0.096 4.440 4.340 0.007 0.000 0.223 95 L C -0.263 176.591 176.870 -0.027 0.000 1.113 95 L CA 0.064 54.781 54.840 -0.205 0.000 0.861 95 L CB -0.288 41.669 42.059 -0.169 0.000 1.012 95 L HN 0.335 nan 8.230 nan 0.000 0.461 96 H N -1.104 118.070 119.070 0.174 0.000 2.770 96 H HA -0.105 4.455 4.556 0.006 0.000 0.309 96 H C -0.169 175.324 175.328 0.276 0.000 1.206 96 H CA 0.146 56.322 56.048 0.214 0.000 1.147 96 H CB -2.239 27.631 29.762 0.181 0.000 1.422 96 H HN 0.052 nan 8.280 nan 0.000 0.420 97 V N 1.100 121.110 119.914 0.161 0.000 2.432 97 V HA 0.028 4.152 4.120 0.007 0.000 0.271 97 V C 1.099 177.064 176.094 -0.214 0.000 1.046 97 V CA -0.302 61.921 62.300 -0.129 0.000 0.945 97 V CB 1.369 32.933 31.823 -0.432 0.000 0.992 97 V HN 0.346 nan 8.190 nan 0.000 0.471 98 D N 7.648 127.977 120.400 -0.119 0.000 2.493 98 D HA 0.080 4.724 4.640 0.007 0.000 0.240 98 D C -1.129 174.794 176.300 -0.628 0.000 1.142 98 D CA -0.953 52.882 54.000 -0.275 0.000 0.872 98 D CB 1.279 42.021 40.800 -0.096 0.000 1.173 98 D HN 0.307 nan 8.370 nan 0.000 0.467 99 P HA -0.173 nan 4.420 nan 0.000 0.221 99 P C 0.950 177.959 177.300 -0.485 0.000 1.145 99 P CA 0.747 63.351 63.100 -0.827 0.000 0.795 99 P CB 0.269 31.677 31.700 -0.486 0.000 0.775 100 E N 0.733 120.751 120.200 -0.303 0.000 2.160 100 E HA -0.180 4.174 4.350 0.007 0.000 0.195 100 E C 1.780 178.277 176.600 -0.172 0.000 0.991 100 E CA 1.235 57.540 56.400 -0.158 0.000 0.810 100 E CB -0.827 28.819 29.700 -0.090 0.000 0.742 100 E HN 0.183 nan 8.360 nan 0.000 0.466 101 N N -0.421 118.114 118.700 -0.275 0.000 2.309 101 N HA -0.126 4.617 4.740 0.007 0.000 0.182 101 N C 1.338 176.746 175.510 -0.170 0.000 1.018 101 N CA 0.824 53.744 53.050 -0.217 0.000 0.876 101 N CB -0.266 38.101 38.487 -0.200 0.000 0.972 101 N HN 0.230 nan 8.380 nan 0.000 0.434 102 F N 1.838 121.717 119.950 -0.118 0.000 2.171 102 F HA -0.038 4.492 4.527 0.004 0.000 0.300 102 F C 2.279 178.016 175.800 -0.105 0.000 1.090 102 F CA 0.675 58.594 58.000 -0.136 0.000 1.293 102 F CB -0.564 38.334 39.000 -0.169 0.000 1.013 102 F HN -0.039 nan 8.300 nan 0.000 0.486 103 K N 0.243 120.693 120.400 0.083 0.000 2.057 103 K HA -0.101 4.223 4.320 0.007 0.000 0.206 103 K C 2.126 178.719 176.600 -0.012 0.000 1.050 103 K CA 1.101 57.406 56.287 0.031 0.000 0.935 103 K CB -0.459 32.050 32.500 0.014 0.000 0.715 103 K HN 0.239 nan 8.250 nan 0.000 0.439 104 L N 0.643 121.815 121.223 -0.085 0.000 2.012 104 L HA -0.216 4.128 4.340 0.007 0.000 0.210 104 L C 2.438 179.258 176.870 -0.083 0.000 1.073 104 L CA 0.724 55.452 54.840 -0.187 0.000 0.748 104 L CB -0.462 41.296 42.059 -0.501 0.000 0.891 104 L HN 0.193 nan 8.230 nan 0.000 0.431 105 L N 0.322 121.521 121.223 -0.040 0.000 2.056 105 L HA -0.047 4.297 4.340 0.007 0.000 0.207 105 L C 2.377 179.250 176.870 0.005 0.000 1.078 105 L CA 2.042 56.886 54.840 0.007 0.000 0.749 105 L CB -1.122 40.961 42.059 0.040 0.000 0.901 105 L HN 0.130 nan 8.230 nan 0.000 0.433 106 G N -0.804 108.004 108.800 0.014 0.000 2.440 106 G HA2 -0.330 3.634 3.960 0.007 0.000 0.218 106 G HA3 -0.330 3.634 3.960 0.007 0.000 0.218 106 G C 1.465 176.383 174.900 0.030 0.000 1.154 106 G CA 1.108 46.217 45.100 0.015 0.000 0.767 106 G HN 0.581 nan 8.290 nan 0.000 0.552 107 N N -0.285 118.440 118.700 0.043 0.000 2.171 107 N HA -0.061 4.683 4.740 0.007 0.000 0.184 107 N C 2.273 177.825 175.510 0.069 0.000 1.021 107 N CA 0.745 53.836 53.050 0.067 0.000 0.854 107 N CB -0.013 38.517 38.487 0.072 0.000 0.994 107 N HN 0.158 nan 8.380 nan 0.000 0.426 108 V N 1.748 121.704 119.914 0.071 0.000 2.287 108 V HA -0.221 3.903 4.120 0.007 0.000 0.248 108 V C 2.279 178.375 176.094 0.004 0.000 1.053 108 V CA 1.278 63.615 62.300 0.062 0.000 1.027 108 V CB -0.533 31.343 31.823 0.088 0.000 0.646 108 V HN 0.313 nan 8.190 nan 0.000 0.447 109 L N 0.109 121.316 121.223 -0.027 0.000 2.012 109 L HA -0.150 4.194 4.340 0.007 0.000 0.210 109 L C 2.370 179.198 176.870 -0.070 0.000 1.073 109 L CA 1.942 56.731 54.840 -0.085 0.000 0.748 109 L CB -0.647 41.298 42.059 -0.189 0.000 0.891 109 L HN 0.141 nan 8.230 nan 0.000 0.431 110 V N -1.226 118.690 119.914 0.004 0.000 2.343 110 V HA -0.285 3.839 4.120 0.007 0.000 0.247 110 V C 2.545 178.656 176.094 0.030 0.000 1.051 110 V CA 1.616 63.965 62.300 0.080 0.000 1.036 110 V CB -0.534 31.408 31.823 0.199 0.000 0.654 110 V HN 0.363 nan 8.190 nan 0.000 0.451 111 V N -0.305 119.628 119.914 0.031 0.000 2.332 111 V HA -0.244 3.880 4.120 0.007 0.000 0.248 111 V C 2.420 178.474 176.094 -0.068 0.000 1.055 111 V CA 2.032 64.339 62.300 0.011 0.000 1.038 111 V CB -0.452 31.385 31.823 0.023 0.000 0.651 111 V HN 0.417 nan 8.190 nan 0.000 0.450 112 V N -0.284 119.574 119.914 -0.094 0.000 2.343 112 V HA -0.256 3.868 4.120 0.007 0.000 0.247 112 V C 2.292 178.242 176.094 -0.241 0.000 1.051 112 V CA 1.966 64.179 62.300 -0.145 0.000 1.036 112 V CB -0.527 31.228 31.823 -0.113 0.000 0.654 112 V HN 0.450 nan 8.190 nan 0.000 0.451 113 L N 0.056 121.108 121.223 -0.285 0.000 2.046 113 L HA -0.180 4.164 4.340 0.007 0.000 0.208 113 L C 2.740 179.235 176.870 -0.625 0.000 1.077 113 L CA 1.660 56.243 54.840 -0.429 0.000 0.747 113 L CB -0.850 40.721 42.059 -0.814 0.000 0.896 113 L HN 0.369 nan 8.230 nan 0.000 0.432 114 A N -0.134 122.349 122.820 -0.561 0.000 1.902 114 A HA -0.231 4.093 4.320 0.007 0.000 0.217 114 A C 2.458 179.974 177.584 -0.114 0.000 1.181 114 A CA 1.622 53.553 52.037 -0.176 0.000 0.623 114 A CB -0.558 18.513 19.000 0.119 0.000 0.818 114 A HN 0.309 nan 8.150 nan 0.000 0.443 115 R N -0.339 120.066 120.500 -0.158 0.000 2.081 115 R HA -0.103 4.241 4.340 0.007 0.000 0.235 115 R C 1.753 177.911 176.300 -0.237 0.000 1.131 115 R CA 1.549 57.559 56.100 -0.150 0.000 0.960 115 R CB -0.253 29.961 30.300 -0.144 0.000 0.856 115 R HN 0.575 nan 8.270 nan 0.000 0.436 116 N N -0.699 117.738 118.700 -0.440 0.000 2.354 116 N HA -0.085 4.659 4.740 0.007 0.000 0.179 116 N C 0.684 175.765 175.510 -0.715 0.000 1.021 116 N CA 1.030 53.625 53.050 -0.759 0.000 0.887 116 N CB 0.208 37.867 38.487 -1.379 0.000 0.974 116 N HN 0.218 nan 8.380 nan 0.000 0.437 117 F N 0.041 119.962 119.950 -0.047 0.000 2.706 117 F HA 0.281 4.810 4.527 0.004 0.000 0.313 117 F C 1.659 177.528 175.800 0.116 0.000 1.096 117 F CA -0.239 57.794 58.000 0.056 0.000 1.219 117 F CB 0.563 39.669 39.000 0.177 0.000 1.051 117 F HN -0.076 nan 8.300 nan 0.000 0.568 118 G N 2.394 111.308 108.800 0.189 0.000 2.582 118 G HA2 -0.431 3.533 3.960 0.007 0.000 0.288 118 G HA3 -0.431 3.533 3.960 0.007 0.000 0.288 118 G C 1.178 176.195 174.900 0.195 0.000 1.247 118 G CA 0.628 45.822 45.100 0.157 0.000 0.972 118 G HN 0.471 nan 8.290 nan 0.000 0.557 119 K N 0.603 121.092 120.400 0.149 0.000 2.283 119 K HA 0.073 4.397 4.320 0.007 0.000 0.202 119 K C 1.931 178.613 176.600 0.137 0.000 1.048 119 K CA 1.872 58.233 56.287 0.124 0.000 0.948 119 K CB -0.110 32.440 32.500 0.084 0.000 0.742 119 K HN 0.656 nan 8.250 nan 0.000 0.458 120 E N 0.404 120.719 120.200 0.192 0.000 2.265 120 E HA -0.138 4.216 4.350 0.007 0.000 0.196 120 E C -0.051 176.632 176.600 0.139 0.000 0.996 120 E CA 0.504 57.024 56.400 0.200 0.000 0.832 120 E CB -0.104 29.788 29.700 0.319 0.000 0.756 120 E HN 0.262 nan 8.360 nan 0.000 0.491 121 F N 3.078 123.021 119.950 -0.012 0.000 2.626 121 F HA 0.028 4.562 4.527 0.012 0.000 0.353 121 F C 0.606 176.357 175.800 -0.080 0.000 1.230 121 F CA -0.428 57.476 58.000 -0.160 0.000 1.298 121 F CB -0.436 38.520 39.000 -0.073 0.000 1.670 121 F HN -0.226 nan 8.300 nan 0.000 0.633 122 T N 1.711 116.137 114.554 -0.214 0.000 2.813 122 T HA 0.186 4.539 4.350 0.007 0.000 0.297 122 T C -1.532 173.019 174.700 -0.249 0.000 1.036 122 T CA -1.385 60.620 62.100 -0.159 0.000 1.044 122 T CB 1.026 69.833 68.868 -0.103 0.000 0.993 122 T HN 0.174 nan 8.240 nan 0.000 0.535 123 P HA -0.096 nan 4.420 nan 0.000 0.216 123 P C 1.765 178.974 177.300 -0.151 0.000 1.153 123 P CA 0.519 63.538 63.100 -0.135 0.000 0.858 123 P CB -0.184 31.476 31.700 -0.068 0.000 0.789 124 V N -0.735 119.104 119.914 -0.125 0.000 2.295 124 V HA -0.217 3.907 4.120 0.007 0.000 0.246 124 V C 2.371 178.376 176.094 -0.147 0.000 1.049 124 V CA 1.626 63.862 62.300 -0.107 0.000 1.024 124 V CB -1.145 30.635 31.823 -0.071 0.000 0.648 124 V HN 0.059 nan 8.190 nan 0.000 0.447 125 L N -0.119 120.972 121.223 -0.220 0.000 2.056 125 L HA -0.170 4.174 4.340 0.007 0.000 0.207 125 L C 2.500 179.177 176.870 -0.322 0.000 1.078 125 L CA 2.046 56.737 54.840 -0.247 0.000 0.749 125 L CB -0.870 40.989 42.059 -0.334 0.000 0.901 125 L HN 0.367 nan 8.230 nan 0.000 0.433 126 Q N -0.492 118.893 119.800 -0.692 0.000 2.096 126 Q HA -0.246 4.098 4.340 0.007 0.000 0.204 126 Q C 2.051 177.974 176.000 -0.128 0.000 0.982 126 Q CA 2.036 57.453 55.803 -0.643 0.000 0.850 126 Q CB -0.168 28.188 28.738 -0.638 0.000 0.901 126 Q HN 0.644 nan 8.270 nan 0.000 0.422 127 A N 1.105 123.856 122.820 -0.114 0.000 1.933 127 A HA -0.208 4.116 4.320 0.007 0.000 0.218 127 A C 1.648 179.218 177.584 -0.024 0.000 1.175 127 A CA 1.746 53.757 52.037 -0.043 0.000 0.628 127 A CB -0.536 18.433 19.000 -0.052 0.000 0.814 127 A HN 0.451 nan 8.150 nan 0.000 0.444 128 D N -0.574 119.795 120.400 -0.051 0.000 2.104 128 D HA -0.149 4.495 4.640 0.007 0.000 0.194 128 D C 1.566 177.794 176.300 -0.120 0.000 0.994 128 D CA 1.233 55.173 54.000 -0.099 0.000 0.830 128 D CB -0.544 40.169 40.800 -0.146 0.000 0.959 128 D HN 0.491 nan 8.370 nan 0.000 0.452 129 F N 1.298 121.243 119.950 -0.008 0.000 2.171 129 F HA -0.147 4.380 4.527 0.000 0.000 0.300 129 F C 2.594 178.446 175.800 0.088 0.000 1.090 129 F CA 0.867 58.924 58.000 0.096 0.000 1.293 129 F CB -0.190 38.952 39.000 0.237 0.000 1.013 129 F HN -0.095 nan 8.300 nan 0.000 0.486 130 Q N 0.642 120.556 119.800 0.190 0.000 2.135 130 Q HA -0.209 4.135 4.340 0.007 0.000 0.204 130 Q C 2.130 178.170 176.000 0.067 0.000 0.981 130 Q CA 1.421 57.296 55.803 0.120 0.000 0.856 130 Q CB -0.485 28.299 28.738 0.076 0.000 0.902 130 Q HN 0.470 nan 8.270 nan 0.000 0.425 131 K N -0.003 120.410 120.400 0.021 0.000 2.057 131 K HA -0.089 4.235 4.320 0.007 0.000 0.207 131 K C 2.241 178.830 176.600 -0.018 0.000 1.049 131 K CA 1.238 57.518 56.287 -0.011 0.000 0.931 131 K CB -0.090 32.383 32.500 -0.045 0.000 0.714 131 K HN -0.003 nan 8.250 nan 0.000 0.440 132 V N 1.495 121.388 119.914 -0.034 0.000 2.261 132 V HA -0.228 3.896 4.120 0.007 0.000 0.246 132 V C 2.421 178.546 176.094 0.053 0.000 1.047 132 V CA 1.965 64.237 62.300 -0.047 0.000 1.015 132 V CB -0.550 31.195 31.823 -0.129 0.000 0.642 132 V HN 0.247 nan 8.190 nan 0.000 0.446 133 V N -0.713 119.296 119.914 0.159 0.000 2.515 133 V HA -0.112 4.012 4.120 0.007 0.000 0.250 133 V C 2.448 178.572 176.094 0.051 0.000 1.058 133 V CA 1.830 64.222 62.300 0.153 0.000 1.064 133 V CB -1.348 30.570 31.823 0.159 0.000 0.675 133 V HN 0.383 nan 8.190 nan 0.000 0.461 134 A N 1.390 124.234 122.820 0.040 0.000 1.930 134 A HA 0.092 4.416 4.320 0.007 0.000 0.217 134 A C 2.382 179.962 177.584 -0.006 0.000 1.175 134 A CA 1.860 53.909 52.037 0.020 0.000 0.627 134 A CB -1.434 17.580 19.000 0.023 0.000 0.815 134 A HN 0.683 nan 8.150 nan 0.000 0.443 135 G N -0.486 108.302 108.800 -0.020 0.000 2.404 135 G HA2 -0.103 3.861 3.960 0.007 0.000 0.215 135 G HA3 -0.103 3.861 3.960 0.007 0.000 0.215 135 G C 1.513 176.354 174.900 -0.098 0.000 1.174 135 G CA 1.206 46.283 45.100 -0.038 0.000 0.780 135 G HN 0.299 nan 8.290 nan 0.000 0.537 136 V N 1.633 121.449 119.914 -0.164 0.000 2.332 136 V HA -0.169 3.955 4.120 0.007 0.000 0.248 136 V C 3.329 179.162 176.094 -0.435 0.000 1.055 136 V CA 2.127 64.169 62.300 -0.429 0.000 1.038 136 V CB -0.870 30.710 31.823 -0.406 0.000 0.651 136 V HN 0.480 nan 8.190 nan 0.000 0.450 137 A N 0.018 122.710 122.820 -0.214 0.000 1.898 137 A HA -0.255 4.069 4.320 0.007 0.000 0.216 137 A C 2.227 179.774 177.584 -0.060 0.000 1.181 137 A CA 1.920 53.881 52.037 -0.128 0.000 0.620 137 A CB -0.787 18.235 19.000 0.037 0.000 0.819 137 A HN 0.617 nan 8.150 nan 0.000 0.442 138 N N 0.435 119.125 118.700 -0.016 0.000 2.120 138 N HA -0.147 4.596 4.740 0.007 0.000 0.188 138 N C 1.912 177.460 175.510 0.062 0.000 1.024 138 N CA 1.456 54.546 53.050 0.066 0.000 0.852 138 N CB -0.201 38.328 38.487 0.071 0.000 1.003 138 N HN 0.368 nan 8.380 nan 0.000 0.424 139 A N 1.464 124.264 122.820 -0.034 0.000 1.930 139 A HA -0.035 4.289 4.320 0.007 0.000 0.217 139 A C 2.405 179.947 177.584 -0.070 0.000 1.175 139 A CA 0.710 52.738 52.037 -0.014 0.000 0.627 139 A CB -0.602 18.393 19.000 -0.007 0.000 0.815 139 A HN 0.325 nan 8.150 nan 0.000 0.443 140 L N -0.951 120.073 121.223 -0.331 0.000 2.141 140 L HA -0.139 4.205 4.340 0.007 0.000 0.209 140 L C 2.920 179.626 176.870 -0.274 0.000 1.094 140 L CA 0.925 55.431 54.840 -0.557 0.000 0.763 140 L CB -0.375 40.825 42.059 -1.431 0.000 0.908 140 L HN 0.437 nan 8.230 nan 0.000 0.437 141 A N -1.546 121.245 122.820 -0.047 0.000 2.119 141 A HA -0.211 4.113 4.320 0.007 0.000 0.217 141 A C 2.124 179.649 177.584 -0.097 0.000 1.153 141 A CA 0.680 52.768 52.037 0.085 0.000 0.692 141 A CB -0.810 18.273 19.000 0.139 0.000 0.799 141 A HN 0.455 nan 8.150 nan 0.000 0.458 142 H N 0.725 119.753 119.070 -0.069 0.000 2.362 142 H HA -0.158 4.401 4.556 0.006 0.000 0.294 142 H C 1.388 176.692 175.328 -0.040 0.000 1.113 142 H CA 1.846 57.882 56.048 -0.019 0.000 1.253 142 H CB 0.049 29.839 29.762 0.047 0.000 1.363 142 H HN 0.270 nan 8.280 nan 0.000 0.494 143 R N -0.266 120.308 120.500 0.123 0.000 2.357 143 R HA -0.107 4.237 4.340 0.007 0.000 0.202 143 R C 1.642 177.985 176.300 0.072 0.000 1.047 143 R CA 0.311 56.480 56.100 0.116 0.000 1.034 143 R CB -0.880 29.517 30.300 0.161 0.000 0.875 143 R HN 0.552 nan 8.270 nan 0.000 0.473 144 Y N -0.241 119.916 120.300 -0.237 0.000 2.448 144 Y HA -0.024 4.530 4.550 0.007 0.000 0.289 144 Y C 0.840 176.618 175.900 -0.203 0.000 1.114 144 Y CA 0.345 58.299 58.100 -0.242 0.000 1.235 144 Y CB 0.445 38.699 38.460 -0.343 0.000 1.045 144 Y HN 0.080 nan 8.280 nan 0.000 0.554 145 H N 0.000 119.089 119.070 0.031 0.000 2.539 145 H HA 0.000 4.560 4.556 0.006 0.000 0.296 145 H CA 0.000 55.998 56.048 -0.082 0.000 1.023 145 H CB 0.000 29.699 29.762 -0.105 0.000 1.292 145 H HN 0.000 nan 8.280 nan 0.000 0.496