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 3o5v_1_A DATA FIRST_RESID 0 DATA SEQUENCE SNAKLDQIRL YLDQKGAELA IFSDPVTINY LTGFFCDPHE RQLFLFVYHD DATA SEQUENCE LAPVLFVPAL EVARASQAIS FPVFGYVDSE NPWEKIKAVL PNTAAKTIYA DATA SEQUENCE EFDHLNVNKF HGLQTIFSGQ FNNLTPYVQG 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.639 174.600 0.064 0.000 1.055 0 S CA 0.000 58.234 58.200 0.057 0.000 1.107 0 S CB 0.000 63.224 63.200 0.040 0.000 0.593 1 N N 0.777 119.525 118.700 0.081 0.000 2.438 1 N HA 0.450 5.178 4.740 -0.020 0.000 0.267 1 N C 1.412 176.959 175.510 0.061 0.000 1.222 1 N CA 0.246 53.347 53.050 0.085 0.000 0.930 1 N CB 0.863 39.424 38.487 0.123 0.000 1.083 1 N HN 0.839 nan 8.380 nan 0.000 0.476 2 A N 4.600 127.452 122.820 0.054 0.000 1.892 2 A HA -0.224 4.084 4.320 -0.020 0.000 0.218 2 A C 1.916 179.537 177.584 0.062 0.000 1.188 2 A CA 1.473 53.540 52.037 0.050 0.000 0.631 2 A CB -0.329 18.694 19.000 0.039 0.000 0.822 2 A HN 0.824 nan 8.150 nan 0.000 0.447 3 K N -0.467 119.974 120.400 0.069 0.000 2.097 3 K HA 0.041 4.349 4.320 -0.020 0.000 0.205 3 K C 1.769 178.420 176.600 0.085 0.000 1.050 3 K CA 1.214 57.557 56.287 0.093 0.000 0.938 3 K CB -0.324 32.242 32.500 0.110 0.000 0.718 3 K HN 0.489 nan 8.250 nan 0.000 0.442 4 L N 0.988 122.244 121.223 0.055 0.000 2.217 4 L HA -0.150 4.178 4.340 -0.020 0.000 0.211 4 L C 1.622 178.518 176.870 0.043 0.000 1.107 4 L CA 0.740 55.599 54.840 0.032 0.000 0.783 4 L CB -0.421 41.628 42.059 -0.017 0.000 0.919 4 L HN 0.128 nan 8.230 nan 0.000 0.442 5 D N -0.149 120.281 120.400 0.049 0.000 2.149 5 D HA -0.174 4.454 4.640 -0.020 0.000 0.198 5 D C 2.362 178.703 176.300 0.069 0.000 0.990 5 D CA 0.985 55.016 54.000 0.051 0.000 0.839 5 D CB -0.007 40.822 40.800 0.048 0.000 0.948 5 D HN 0.260 nan 8.370 nan 0.000 0.460 6 Q N 0.050 119.906 119.800 0.094 0.000 2.119 6 Q HA -0.029 4.299 4.340 -0.020 0.000 0.201 6 Q C 2.589 178.668 176.000 0.132 0.000 0.972 6 Q CA 0.472 56.359 55.803 0.140 0.000 0.847 6 Q CB -0.197 28.652 28.738 0.185 0.000 0.903 6 Q HN 0.418 nan 8.270 nan 0.000 0.433 7 I N 0.345 120.960 120.570 0.076 0.000 2.179 7 I HA -0.275 3.883 4.170 -0.020 0.000 0.242 7 I C 2.469 178.579 176.117 -0.011 0.000 1.088 7 I CA 1.104 62.364 61.300 -0.066 0.000 1.357 7 I CB -0.189 37.822 38.000 0.018 0.000 1.051 7 I HN 0.113 nan 8.210 nan 0.000 0.409 8 R N 0.116 120.639 120.500 0.037 0.000 2.096 8 R HA -0.191 4.137 4.340 -0.020 0.000 0.235 8 R C 2.285 178.615 176.300 0.050 0.000 1.127 8 R CA 1.303 57.435 56.100 0.053 0.000 0.968 8 R CB -0.545 29.788 30.300 0.055 0.000 0.861 8 R HN 0.257 nan 8.270 nan 0.000 0.440 9 L N -0.006 121.251 121.223 0.057 0.000 2.017 9 L HA -0.208 4.120 4.340 -0.020 0.000 0.208 9 L C 2.144 179.037 176.870 0.038 0.000 1.073 9 L CA 1.689 56.563 54.840 0.057 0.000 0.745 9 L CB -0.724 41.382 42.059 0.080 0.000 0.894 9 L HN 0.093 nan 8.230 nan 0.000 0.432 10 Y N -0.083 120.155 120.300 -0.103 0.000 2.081 10 Y HA -0.292 4.246 4.550 -0.020 0.000 0.280 10 Y C 2.252 177.999 175.900 -0.255 0.000 1.163 10 Y CA 2.233 60.217 58.100 -0.194 0.000 1.135 10 Y CB -0.486 37.724 38.460 -0.418 0.000 0.970 10 Y HN 0.207 nan 8.280 nan 0.000 0.498 11 L N -0.237 120.824 121.223 -0.269 0.000 2.042 11 L HA -0.280 4.048 4.340 -0.020 0.000 0.210 11 L C 2.189 178.910 176.870 -0.247 0.000 1.076 11 L CA 1.716 56.366 54.840 -0.317 0.000 0.749 11 L CB -0.699 41.288 42.059 -0.121 0.000 0.893 11 L HN 0.202 nan 8.230 nan 0.000 0.432 12 D N -0.329 119.999 120.400 -0.121 0.000 2.117 12 D HA -0.186 4.442 4.640 -0.020 0.000 0.197 12 D C 2.335 178.561 176.300 -0.122 0.000 0.987 12 D CA 1.083 55.035 54.000 -0.080 0.000 0.829 12 D CB -0.160 40.650 40.800 0.016 0.000 0.961 12 D HN 0.384 nan 8.370 nan 0.000 0.460 13 Q N -0.078 119.633 119.800 -0.149 0.000 2.170 13 Q HA -0.090 4.238 4.340 -0.020 0.000 0.203 13 Q C 1.324 177.192 176.000 -0.219 0.000 0.976 13 Q CA 0.888 56.598 55.803 -0.155 0.000 0.858 13 Q CB 0.200 28.862 28.738 -0.127 0.000 0.907 13 Q HN 0.075 nan 8.270 nan 0.000 0.433 14 K N -0.757 119.431 120.400 -0.353 0.000 2.404 14 K HA 0.124 4.432 4.320 -0.020 0.000 0.194 14 K C 0.721 177.221 176.600 -0.167 0.000 1.023 14 K CA 0.631 56.734 56.287 -0.306 0.000 1.094 14 K CB 0.589 32.772 32.500 -0.527 0.000 0.841 14 K HN 0.293 nan 8.250 nan 0.000 0.523 15 G N 1.740 110.440 108.800 -0.168 0.000 2.305 15 G HA2 -0.281 3.667 3.960 -0.020 0.000 0.287 15 G HA3 -0.281 3.667 3.960 -0.020 0.000 0.287 15 G C 0.155 174.967 174.900 -0.147 0.000 1.036 15 G CA 0.571 45.586 45.100 -0.142 0.000 0.887 15 G HN 0.523 nan 8.290 nan 0.000 0.505 16 A N -1.317 121.401 122.820 -0.170 0.000 2.330 16 A HA 0.893 5.201 4.320 -0.020 0.000 0.329 16 A C 0.663 178.106 177.584 -0.236 0.000 1.135 16 A CA -0.056 51.907 52.037 -0.124 0.000 0.817 16 A CB 0.986 20.014 19.000 0.047 0.000 1.269 16 A HN 0.217 nan 8.150 nan 0.000 0.469 17 E N -0.284 119.814 120.200 -0.171 0.000 2.489 17 E HA 0.363 4.700 4.350 -0.020 0.000 0.204 17 E C -0.544 176.118 176.600 0.103 0.000 1.006 17 E CA 0.240 56.574 56.400 -0.110 0.000 0.936 17 E CB 0.962 30.653 29.700 -0.015 0.000 1.002 17 E HN 0.388 nan 8.360 nan 0.000 0.488 18 L N 0.516 121.714 121.223 -0.042 0.000 2.565 18 L HA 0.683 5.011 4.340 -0.020 0.000 0.261 18 L C -1.761 174.996 176.870 -0.188 0.000 0.932 18 L CA -0.885 53.866 54.840 -0.149 0.000 0.878 18 L CB 1.796 43.688 42.059 -0.278 0.000 1.333 18 L HN -0.008 nan 8.230 nan 0.000 0.409 19 A N 5.554 128.255 122.820 -0.198 0.000 2.330 19 A HA 0.811 5.119 4.320 -0.020 0.000 0.327 19 A C -0.922 176.429 177.584 -0.387 0.000 1.155 19 A CA -0.486 51.361 52.037 -0.316 0.000 0.803 19 A CB 1.138 19.925 19.000 -0.354 0.000 1.208 19 A HN 0.605 nan 8.150 nan 0.000 0.477 20 I N 2.611 122.896 120.570 -0.475 0.000 2.390 20 I HA 0.314 4.472 4.170 -0.020 0.000 0.283 20 I C -1.230 174.677 176.117 -0.350 0.000 1.016 20 I CA -0.147 60.923 61.300 -0.383 0.000 1.151 20 I CB 0.907 38.717 38.000 -0.317 0.000 1.293 20 I HN 0.518 nan 8.210 nan 0.000 0.458 21 F N 3.728 123.670 119.950 -0.014 0.000 2.385 21 F HA 0.269 4.785 4.527 -0.019 0.000 0.336 21 F C 1.419 177.300 175.800 0.135 0.000 1.100 21 F CA -0.071 57.967 58.000 0.064 0.000 1.116 21 F CB 1.653 40.680 39.000 0.044 0.000 1.166 21 F HN 0.528 nan 8.300 nan 0.000 0.511 22 S N -1.273 114.601 115.700 0.290 0.000 2.631 22 S HA 0.063 4.520 4.470 -0.020 0.000 0.246 22 S C -0.040 174.451 174.600 -0.182 0.000 1.068 22 S CA -0.378 57.936 58.200 0.190 0.000 0.995 22 S CB -0.041 63.420 63.200 0.436 0.000 0.944 22 S HN 0.574 nan 8.310 nan 0.000 0.529 23 D N 3.537 123.696 120.400 -0.401 0.000 2.343 23 D HA 0.321 4.949 4.640 -0.020 0.000 0.255 23 D C -1.829 174.292 176.300 -0.298 0.000 1.187 23 D CA -1.936 51.553 54.000 -0.852 0.000 0.875 23 D CB 1.651 42.184 40.800 -0.445 0.000 1.136 23 D HN -0.025 nan 8.370 nan 0.000 0.469 24 P HA -0.160 nan 4.420 nan 0.000 0.217 24 P C 1.503 178.834 177.300 0.052 0.000 1.148 24 P CA 0.605 63.616 63.100 -0.148 0.000 0.828 24 P CB 0.386 31.921 31.700 -0.276 0.000 0.783 25 V N -0.712 119.259 119.914 0.096 0.000 2.358 25 V HA -0.212 3.896 4.120 -0.020 0.000 0.246 25 V C 2.254 178.420 176.094 0.119 0.000 1.047 25 V CA 2.498 64.893 62.300 0.158 0.000 1.035 25 V CB -1.812 30.078 31.823 0.112 0.000 0.658 25 V HN 0.187 nan 8.190 nan 0.000 0.452 26 T N 0.351 114.935 114.554 0.049 0.000 2.746 26 T HA -0.085 4.253 4.350 -0.020 0.000 0.267 26 T C 1.858 176.568 174.700 0.017 0.000 1.039 26 T CA 1.583 63.695 62.100 0.019 0.000 1.142 26 T CB -0.262 68.629 68.868 0.038 0.000 0.866 26 T HN 0.331 nan 8.240 nan 0.000 0.444 27 I N 1.584 122.176 120.570 0.037 0.000 2.226 27 I HA -0.172 3.986 4.170 -0.020 0.000 0.245 27 I C 2.625 178.816 176.117 0.123 0.000 1.100 27 I CA 1.006 62.345 61.300 0.066 0.000 1.374 27 I CB -0.352 37.715 38.000 0.111 0.000 1.057 27 I HN 0.191 nan 8.210 nan 0.000 0.413 28 N N 0.587 119.375 118.700 0.146 0.000 2.188 28 N HA -0.254 4.474 4.740 -0.020 0.000 0.184 28 N C 1.894 177.478 175.510 0.124 0.000 1.018 28 N CA 1.371 54.514 53.050 0.155 0.000 0.858 28 N CB -0.372 38.245 38.487 0.217 0.000 0.989 28 N HN 0.375 nan 8.380 nan 0.000 0.426 29 Y N 0.656 120.959 120.300 0.003 0.000 2.165 29 Y HA -0.141 4.397 4.550 -0.020 0.000 0.286 29 Y C 1.933 177.814 175.900 -0.031 0.000 1.155 29 Y CA 1.591 59.676 58.100 -0.025 0.000 1.164 29 Y CB -0.061 38.373 38.460 -0.044 0.000 0.978 29 Y HN 0.086 nan 8.280 nan 0.000 0.513 30 L N -1.153 120.189 121.223 0.199 0.000 2.179 30 L HA -0.087 4.241 4.340 -0.020 0.000 0.208 30 L C 2.164 179.097 176.870 0.104 0.000 1.096 30 L CA 1.700 56.601 54.840 0.101 0.000 0.779 30 L CB -0.419 41.587 42.059 -0.089 0.000 0.922 30 L HN 0.380 nan 8.230 nan 0.000 0.443 31 T N -5.976 108.658 114.554 0.133 0.000 2.969 31 T HA 0.275 4.612 4.350 -0.020 0.000 0.258 31 T C 1.397 176.178 174.700 0.135 0.000 0.962 31 T CA 0.515 62.721 62.100 0.177 0.000 0.903 31 T CB 1.034 70.060 68.868 0.262 0.000 1.177 31 T HN 0.307 nan 8.240 nan 0.000 0.511 32 G N 1.524 110.391 108.800 0.112 0.000 2.162 32 G HA2 -0.231 3.717 3.960 -0.020 0.000 0.260 32 G HA3 -0.231 3.717 3.960 -0.020 0.000 0.260 32 G C -0.188 174.810 174.900 0.163 0.000 0.976 32 G CA 0.195 45.348 45.100 0.089 0.000 0.655 32 G HN 0.767 nan 8.290 nan 0.000 0.533 33 F N 1.248 121.227 119.950 0.048 0.000 2.405 33 F HA 0.742 5.257 4.527 -0.021 0.000 0.355 33 F C -0.450 175.422 175.800 0.120 0.000 1.121 33 F CA -2.705 55.326 58.000 0.051 0.000 1.112 33 F CB 0.700 39.699 39.000 -0.001 0.000 1.126 33 F HN 0.054 nan 8.300 nan 0.000 0.481 34 F N 7.373 126.914 119.950 -0.682 0.000 2.444 34 F HA 0.571 5.086 4.527 -0.020 0.000 0.342 34 F C -1.099 174.149 175.800 -0.921 0.000 1.121 34 F CA -1.063 56.558 58.000 -0.632 0.000 0.997 34 F CB 0.870 39.688 39.000 -0.303 0.000 1.130 34 F HN 0.672 nan 8.300 nan 0.000 0.454 35 C N 6.147 124.555 119.300 -1.487 0.000 2.498 35 C HA 0.525 4.973 4.460 -0.020 0.000 0.316 35 C C -1.193 173.171 174.990 -1.043 0.000 1.209 35 C CA -0.546 57.832 59.018 -1.067 0.000 1.518 35 C CB 0.900 28.256 27.740 -0.640 0.000 2.147 35 C HN 0.840 nan 8.230 nan 0.000 0.483 36 D N 5.607 125.574 120.400 -0.723 0.000 2.460 36 D HA 0.400 5.028 4.640 -0.020 0.000 0.232 36 D C -1.417 174.493 176.300 -0.650 0.000 1.079 36 D CA -1.807 51.839 54.000 -0.589 0.000 0.864 36 D CB 1.611 42.149 40.800 -0.436 0.000 1.048 36 D HN 0.473 nan 8.370 nan 0.000 0.523 37 P HA -0.025 nan 4.420 nan 0.000 0.245 37 P C 0.219 177.402 177.300 -0.195 0.000 1.206 37 P CA 0.330 63.259 63.100 -0.285 0.000 0.781 37 P CB 0.343 31.960 31.700 -0.140 0.000 0.994 38 H N -0.409 118.642 119.070 -0.032 0.000 1.452 38 H HA -0.244 4.300 4.556 -0.020 0.000 0.090 38 H C 1.494 176.829 175.328 0.012 0.000 0.623 38 H CA 2.073 58.116 56.048 -0.008 0.000 1.901 38 H CB -1.925 27.831 29.762 -0.010 0.000 2.257 38 H HN 0.262 nan 8.280 nan 0.000 0.961 39 E N 3.573 123.883 120.200 0.183 0.000 2.474 39 E HA 0.122 4.459 4.350 -0.020 0.000 0.194 39 E C 1.267 177.939 176.600 0.120 0.000 1.041 39 E CA 0.597 57.069 56.400 0.121 0.000 0.874 39 E CB 0.028 29.790 29.700 0.103 0.000 0.914 39 E HN 0.399 nan 8.360 nan 0.000 0.498 40 R N 0.564 121.135 120.500 0.119 0.000 2.583 40 R HA 0.312 4.640 4.340 -0.020 0.000 0.268 40 R C -0.052 176.318 176.300 0.117 0.000 1.101 40 R CA -0.650 55.544 56.100 0.155 0.000 1.180 40 R CB 0.467 30.832 30.300 0.109 0.000 1.128 40 R HN 0.246 nan 8.270 nan 0.000 0.568 41 Q N 1.266 121.183 119.800 0.194 0.000 2.259 41 Q HA 0.323 4.651 4.340 -0.020 0.000 0.249 41 Q C -0.812 175.188 176.000 -0.001 0.000 0.914 41 Q CA -0.464 55.342 55.803 0.006 0.000 0.904 41 Q CB 1.371 30.085 28.738 -0.040 0.000 1.213 41 Q HN 0.253 nan 8.270 nan 0.000 0.428 42 L N 2.585 123.639 121.223 -0.283 0.000 2.476 42 L HA 0.601 4.929 4.340 -0.020 0.000 0.269 42 L C -1.986 174.637 176.870 -0.412 0.000 0.965 42 L CA -0.281 54.467 54.840 -0.154 0.000 0.845 42 L CB 1.261 43.260 42.059 -0.100 0.000 1.259 42 L HN 0.420 nan 8.230 nan 0.000 0.403 43 F N 4.957 125.073 119.950 0.276 0.000 2.591 43 F HA 0.614 5.129 4.527 -0.020 0.000 0.309 43 F C -0.957 174.857 175.800 0.023 0.000 1.098 43 F CA -0.697 57.321 58.000 0.030 0.000 0.937 43 F CB 2.138 40.959 39.000 -0.297 0.000 1.250 43 F HN 0.371 nan 8.300 nan 0.000 0.447 44 L N 3.629 124.957 121.223 0.176 0.000 2.280 44 L HA 0.618 4.946 4.340 -0.020 0.000 0.287 44 L C -1.582 175.314 176.870 0.044 0.000 1.023 44 L CA -0.336 54.639 54.840 0.226 0.000 0.819 44 L CB 0.242 42.492 42.059 0.317 0.000 1.212 44 L HN 0.388 nan 8.230 nan 0.000 0.420 45 F N 5.312 125.425 119.950 0.270 0.000 2.371 45 F HA 0.428 4.942 4.527 -0.021 0.000 0.363 45 F C 0.108 175.897 175.800 -0.018 0.000 1.122 45 F CA -0.587 57.440 58.000 0.044 0.000 1.129 45 F CB 1.292 40.299 39.000 0.012 0.000 1.173 45 F HN 0.100 nan 8.300 nan 0.000 0.489 46 V N 5.151 125.115 119.914 0.084 0.000 2.277 46 V HA 0.209 4.317 4.120 -0.020 0.000 0.269 46 V C -0.276 175.818 176.094 -0.001 0.000 1.036 46 V CA -1.083 61.265 62.300 0.080 0.000 0.821 46 V CB -0.566 31.371 31.823 0.191 0.000 1.052 46 V HN 0.500 nan 8.190 nan 0.000 0.462 47 Y N 4.124 124.489 120.300 0.109 0.000 2.480 47 Y HA 0.069 4.607 4.550 -0.021 0.000 0.338 47 Y C 2.068 178.012 175.900 0.074 0.000 1.220 47 Y CA 0.152 58.311 58.100 0.099 0.000 1.430 47 Y CB 0.524 39.022 38.460 0.064 0.000 1.311 47 Y HN 0.748 nan 8.280 nan 0.000 0.575 48 H N 0.637 119.800 119.070 0.155 0.000 2.491 48 H HA -0.101 4.443 4.556 -0.020 0.000 0.290 48 H C 0.258 175.631 175.328 0.076 0.000 1.050 48 H CA 1.831 57.922 56.048 0.072 0.000 1.309 48 H CB 0.074 29.852 29.762 0.026 0.000 1.392 48 H HN 0.836 nan 8.280 nan 0.000 0.554 49 D N 0.211 120.356 120.400 -0.425 0.000 2.602 49 D HA 0.069 4.697 4.640 -0.020 0.000 0.284 49 D C 0.880 177.087 176.300 -0.154 0.000 1.065 49 D CA -0.357 53.414 54.000 -0.381 0.000 0.923 49 D CB -0.344 40.101 40.800 -0.592 0.000 1.373 49 D HN 0.073 nan 8.370 nan 0.000 0.492 50 L N 1.661 122.820 121.223 -0.108 0.000 2.479 50 L HA 0.565 4.893 4.340 -0.020 0.000 0.248 50 L C 1.000 177.873 176.870 0.004 0.000 1.205 50 L CA -1.266 53.507 54.840 -0.112 0.000 0.817 50 L CB -0.033 41.808 42.059 -0.363 0.000 1.162 50 L HN 0.175 nan 8.230 nan 0.000 0.486 51 A N 2.355 125.179 122.820 0.007 0.000 2.520 51 A HA 0.404 4.711 4.320 -0.020 0.000 0.235 51 A C -2.122 175.532 177.584 0.117 0.000 1.065 51 A CA -0.644 51.423 52.037 0.051 0.000 0.764 51 A CB -1.016 18.034 19.000 0.084 0.000 1.002 51 A HN 0.563 nan 8.150 nan 0.000 0.502 52 P HA 0.372 nan 4.420 nan 0.000 0.274 52 P C -0.909 176.449 177.300 0.096 0.000 1.246 52 P CA -0.186 62.860 63.100 -0.090 0.000 0.795 52 P CB 0.917 32.238 31.700 -0.631 0.000 1.006 53 V N 2.232 122.366 119.914 0.366 0.000 2.525 53 V HA 0.235 4.343 4.120 -0.020 0.000 0.299 53 V C -0.052 176.473 176.094 0.718 0.000 1.034 53 V CA -0.760 61.908 62.300 0.613 0.000 0.863 53 V CB 1.658 33.890 31.823 0.682 0.000 0.999 53 V HN 0.401 nan 8.190 nan 0.000 0.423 54 L N 5.237 126.878 121.223 0.696 0.000 2.276 54 L HA 0.627 4.955 4.340 -0.020 0.000 0.286 54 L C -0.961 176.250 176.870 0.567 0.000 1.061 54 L CA 0.062 55.237 54.840 0.560 0.000 0.807 54 L CB 0.945 43.196 42.059 0.320 0.000 1.177 54 L HN 0.585 nan 8.230 nan 0.000 0.429 55 F N 6.758 126.994 119.950 0.476 0.000 2.426 55 F HA 0.688 5.204 4.527 -0.019 0.000 0.348 55 F C -0.625 175.375 175.800 0.332 0.000 1.124 55 F CA -0.474 57.811 58.000 0.476 0.000 1.008 55 F CB 1.302 40.707 39.000 0.675 0.000 1.139 55 F HN 0.393 nan 8.300 nan 0.000 0.452 56 V N 3.190 122.917 119.914 -0.312 0.000 3.130 56 V HA 0.739 4.846 4.120 -0.020 0.000 0.310 56 V C -2.929 173.007 176.094 -0.264 0.000 1.158 56 V CA -2.989 59.202 62.300 -0.181 0.000 1.029 56 V CB 1.641 33.426 31.823 -0.064 0.000 1.057 56 V HN 0.549 nan 8.190 nan 0.000 0.436 57 P HA 0.229 nan 4.420 nan 0.000 0.267 57 P C 0.817 177.950 177.300 -0.279 0.000 1.200 57 P CA 0.721 63.599 63.100 -0.369 0.000 0.772 57 P CB 0.822 32.368 31.700 -0.257 0.000 0.855 58 A N 3.712 126.337 122.820 -0.324 0.000 1.948 58 A HA -0.229 4.079 4.320 -0.020 0.000 0.220 58 A C 1.783 179.291 177.584 -0.126 0.000 1.177 58 A CA 2.336 54.266 52.037 -0.178 0.000 0.636 58 A CB -1.685 17.222 19.000 -0.155 0.000 0.815 58 A HN 0.696 nan 8.150 nan 0.000 0.449 59 L N -2.683 118.463 121.223 -0.128 0.000 2.353 59 L HA -0.022 4.306 4.340 -0.020 0.000 0.220 59 L C 1.476 178.320 176.870 -0.043 0.000 1.133 59 L CA 2.056 56.852 54.840 -0.072 0.000 0.798 59 L CB -0.533 41.492 42.059 -0.058 0.000 0.922 59 L HN 0.197 nan 8.230 nan 0.000 0.445 60 E N 0.140 120.311 120.200 -0.048 0.000 2.447 60 E HA 0.082 4.420 4.350 -0.020 0.000 0.195 60 E C 2.371 178.927 176.600 -0.074 0.000 1.028 60 E CA 0.558 56.962 56.400 0.006 0.000 0.876 60 E CB 0.089 29.843 29.700 0.091 0.000 0.885 60 E HN 0.456 nan 8.360 nan 0.000 0.500 61 V N 1.846 121.695 119.914 -0.109 0.000 2.287 61 V HA -0.309 3.799 4.120 -0.020 0.000 0.248 61 V C 2.503 178.505 176.094 -0.153 0.000 1.053 61 V CA 2.161 64.371 62.300 -0.150 0.000 1.027 61 V CB -0.863 30.895 31.823 -0.109 0.000 0.646 61 V HN 0.258 nan 8.190 nan 0.000 0.447 62 A N -0.110 122.653 122.820 -0.096 0.000 1.883 62 A HA -0.250 4.057 4.320 -0.020 0.000 0.217 62 A C 2.370 179.908 177.584 -0.076 0.000 1.186 62 A CA 2.087 54.077 52.037 -0.077 0.000 0.624 62 A CB -0.532 18.441 19.000 -0.045 0.000 0.822 62 A HN 0.526 nan 8.150 nan 0.000 0.444 63 R N -0.609 119.868 120.500 -0.038 0.000 2.073 63 R HA -0.066 4.262 4.340 -0.020 0.000 0.234 63 R C 2.533 178.795 176.300 -0.065 0.000 1.134 63 R CA 1.224 57.338 56.100 0.024 0.000 0.952 63 R CB -0.536 29.855 30.300 0.153 0.000 0.850 63 R HN 0.513 nan 8.270 nan 0.000 0.433 64 A N 0.785 123.394 122.820 -0.351 0.000 1.883 64 A HA -0.188 4.120 4.320 -0.020 0.000 0.217 64 A C 2.191 179.491 177.584 -0.473 0.000 1.186 64 A CA 1.967 53.469 52.037 -0.892 0.000 0.624 64 A CB -0.574 17.692 19.000 -1.223 0.000 0.822 64 A HN 0.263 nan 8.150 nan 0.000 0.444 65 S N -0.268 115.237 115.700 -0.325 0.000 2.442 65 S HA -0.175 4.283 4.470 -0.020 0.000 0.236 65 S C 1.934 176.430 174.600 -0.174 0.000 1.007 65 S CA 1.335 59.387 58.200 -0.246 0.000 0.965 65 S CB -0.289 62.798 63.200 -0.188 0.000 0.773 65 S HN 0.703 nan 8.310 nan 0.000 0.504 66 Q N 0.293 120.017 119.800 -0.128 0.000 2.230 66 Q HA 0.062 4.390 4.340 -0.020 0.000 0.202 66 Q C 2.153 178.113 176.000 -0.067 0.000 0.963 66 Q CA 1.293 57.051 55.803 -0.074 0.000 0.866 66 Q CB -0.152 28.567 28.738 -0.033 0.000 0.931 66 Q HN 0.610 nan 8.270 nan 0.000 0.452 67 A N -0.141 122.628 122.820 -0.084 0.000 2.167 67 A HA 0.236 4.544 4.320 -0.020 0.000 0.208 67 A C 0.863 178.370 177.584 -0.128 0.000 1.198 67 A CA -0.085 51.918 52.037 -0.057 0.000 0.863 67 A CB 0.642 19.661 19.000 0.031 0.000 0.904 67 A HN 0.134 nan 8.150 nan 0.000 0.484 68 I N 0.032 120.450 120.570 -0.254 0.000 2.378 68 I HA 0.243 4.401 4.170 -0.020 0.000 0.291 68 I C 0.597 176.474 176.117 -0.400 0.000 0.992 68 I CA -0.266 60.767 61.300 -0.445 0.000 1.154 68 I CB 2.261 39.811 38.000 -0.749 0.000 1.315 68 I HN 0.018 nan 8.210 nan 0.000 0.448 69 S N 4.753 120.267 115.700 -0.310 0.000 2.503 69 S HA 0.154 4.612 4.470 -0.020 0.000 0.215 69 S C 0.329 174.880 174.600 -0.082 0.000 1.003 69 S CA -0.145 57.964 58.200 -0.152 0.000 0.910 69 S CB 0.015 63.190 63.200 -0.042 0.000 0.790 69 S HN 0.545 nan 8.310 nan 0.000 0.514 70 F N 1.793 121.734 119.950 -0.015 0.000 2.368 70 F HA 0.608 5.123 4.527 -0.020 0.000 0.308 70 F C -2.909 172.866 175.800 -0.042 0.000 1.198 70 F CA -3.321 54.678 58.000 -0.001 0.000 1.130 70 F CB -1.359 37.668 39.000 0.046 0.000 1.300 70 F HN -0.247 nan 8.300 nan 0.000 0.537 71 P HA 0.155 nan 4.420 nan 0.000 0.264 71 P C -0.979 176.275 177.300 -0.076 0.000 1.193 71 P CA 0.023 63.113 63.100 -0.017 0.000 0.763 71 P CB 0.913 32.652 31.700 0.065 0.000 0.810 72 V N 5.199 124.887 119.914 -0.376 0.000 2.531 72 V HA 0.466 4.574 4.120 -0.020 0.000 0.301 72 V C -0.440 175.385 176.094 -0.448 0.000 1.034 72 V CA -0.320 61.816 62.300 -0.275 0.000 0.865 72 V CB 1.036 32.688 31.823 -0.284 0.000 0.995 72 V HN 0.324 nan 8.190 nan 0.000 0.424 73 F N 2.048 122.079 119.950 0.135 0.000 2.532 73 F HA 0.827 5.343 4.527 -0.019 0.000 0.321 73 F C 0.764 176.560 175.800 -0.007 0.000 1.089 73 F CA -0.542 57.535 58.000 0.128 0.000 0.926 73 F CB 2.228 41.397 39.000 0.281 0.000 1.168 73 F HN 0.584 nan 8.300 nan 0.000 0.459 74 G N 0.901 109.790 108.800 0.149 0.000 2.509 74 G HA2 0.574 4.522 3.960 -0.020 0.000 0.328 74 G HA3 0.574 4.522 3.960 -0.020 0.000 0.328 74 G C -2.106 172.841 174.900 0.078 0.000 1.194 74 G CA -0.704 44.377 45.100 -0.032 0.000 0.967 74 G HN 0.679 nan 8.290 nan 0.000 0.488 75 Y N -0.376 119.817 120.300 -0.177 0.000 2.442 75 Y HA 0.662 5.201 4.550 -0.019 0.000 0.344 75 Y C -0.126 175.756 175.900 -0.031 0.000 0.976 75 Y CA -1.609 56.473 58.100 -0.030 0.000 1.040 75 Y CB 1.453 39.956 38.460 0.072 0.000 1.228 75 Y HN 0.594 nan 8.280 nan 0.000 0.451 76 V N 0.065 119.944 119.914 -0.058 0.000 3.083 76 V HA 0.263 4.371 4.120 -0.020 0.000 0.306 76 V C 0.478 176.517 176.094 -0.092 0.000 1.077 76 V CA -0.375 61.844 62.300 -0.135 0.000 1.073 76 V CB 1.355 33.157 31.823 -0.035 0.000 1.081 76 V HN 0.942 nan 8.190 nan 0.000 0.474 77 D N 1.460 121.799 120.400 -0.102 0.000 2.263 77 D HA -0.121 4.507 4.640 -0.020 0.000 0.208 77 D C 2.199 178.540 176.300 0.069 0.000 0.971 77 D CA 1.866 55.856 54.000 -0.018 0.000 0.867 77 D CB -0.019 40.763 40.800 -0.031 0.000 0.929 77 D HN 0.908 nan 8.370 nan 0.000 0.492 78 S N -0.461 115.274 115.700 0.060 0.000 2.561 78 S HA -0.011 4.447 4.470 -0.020 0.000 0.225 78 S C 0.707 175.370 174.600 0.105 0.000 0.977 78 S CA -0.075 58.169 58.200 0.073 0.000 0.926 78 S CB 0.075 63.305 63.200 0.050 0.000 0.769 78 S HN 0.129 nan 8.310 nan 0.000 0.533 79 E N 2.307 122.601 120.200 0.156 0.000 2.231 79 E HA 0.249 4.587 4.350 -0.020 0.000 0.277 79 E C -0.602 176.118 176.600 0.199 0.000 0.999 79 E CA -0.700 55.811 56.400 0.185 0.000 0.827 79 E CB 0.585 30.425 29.700 0.235 0.000 1.101 79 E HN 0.238 nan 8.360 nan 0.000 0.393 80 N N 4.230 123.004 118.700 0.124 0.000 2.420 80 N HA 0.030 4.758 4.740 -0.020 0.000 0.262 80 N C -1.712 173.769 175.510 -0.049 0.000 1.144 80 N CA -1.522 51.575 53.050 0.078 0.000 0.952 80 N CB 1.009 39.561 38.487 0.108 0.000 1.081 80 N HN 0.268 nan 8.380 nan 0.000 0.480 81 P HA -0.093 nan 4.420 nan 0.000 0.218 81 P C 0.891 177.872 177.300 -0.532 0.000 1.149 81 P CA 1.262 63.960 63.100 -0.670 0.000 0.817 81 P CB -0.018 30.971 31.700 -1.184 0.000 0.785 82 W N 1.261 122.514 121.300 -0.078 0.000 2.381 82 W HA -0.021 4.630 4.660 -0.015 0.000 0.301 82 W C 2.472 178.915 176.519 -0.126 0.000 1.205 82 W CA 0.484 57.770 57.345 -0.097 0.000 1.285 82 W CB -1.050 28.383 29.460 -0.046 0.000 1.133 82 W HN 0.017 nan 8.180 nan 0.000 0.521 83 E N 0.725 120.987 120.200 0.104 0.000 2.077 83 E HA -0.235 4.102 4.350 -0.020 0.000 0.193 83 E C 1.926 178.510 176.600 -0.026 0.000 0.989 83 E CA 1.275 57.693 56.400 0.029 0.000 0.800 83 E CB -0.256 29.472 29.700 0.046 0.000 0.746 83 E HN 0.050 nan 8.360 nan 0.000 0.452 84 K N 1.422 121.809 120.400 -0.023 0.000 2.057 84 K HA -0.115 4.193 4.320 -0.020 0.000 0.207 84 K C 1.846 178.380 176.600 -0.109 0.000 1.049 84 K CA 1.033 57.327 56.287 0.012 0.000 0.931 84 K CB -0.282 32.334 32.500 0.192 0.000 0.714 84 K HN 0.052 nan 8.250 nan 0.000 0.440 85 I N 0.660 121.038 120.570 -0.321 0.000 2.163 85 I HA -0.315 3.843 4.170 -0.020 0.000 0.243 85 I C 2.236 178.155 176.117 -0.329 0.000 1.085 85 I CA 1.419 62.433 61.300 -0.476 0.000 1.347 85 I CB -0.329 37.347 38.000 -0.539 0.000 1.044 85 I HN 0.155 nan 8.210 nan 0.000 0.408 86 K N 1.619 121.871 120.400 -0.247 0.000 2.074 86 K HA -0.181 4.127 4.320 -0.020 0.000 0.209 86 K C 1.983 178.467 176.600 -0.193 0.000 1.048 86 K CA 1.976 58.125 56.287 -0.231 0.000 0.926 86 K CB -0.466 31.934 32.500 -0.167 0.000 0.713 86 K HN 0.322 nan 8.250 nan 0.000 0.444 87 A N -0.030 122.696 122.820 -0.157 0.000 1.929 87 A HA -0.051 4.257 4.320 -0.020 0.000 0.216 87 A C 2.197 179.658 177.584 -0.205 0.000 1.176 87 A CA 1.748 53.703 52.037 -0.138 0.000 0.628 87 A CB -0.608 18.342 19.000 -0.083 0.000 0.816 87 A HN 0.289 nan 8.150 nan 0.000 0.444 88 V N -2.832 116.900 119.914 -0.303 0.000 3.125 88 V HA 0.317 4.425 4.120 -0.020 0.000 0.249 88 V C 0.942 176.748 176.094 -0.480 0.000 1.113 88 V CA -0.033 61.919 62.300 -0.580 0.000 1.106 88 V CB -0.769 30.435 31.823 -1.032 0.000 0.768 88 V HN 0.296 nan 8.190 nan 0.000 0.468 89 L N 1.883 122.931 121.223 -0.293 0.000 2.417 89 L HA 0.290 4.618 4.340 -0.020 0.000 0.268 89 L C -0.602 176.209 176.870 -0.099 0.000 1.158 89 L CA -1.169 53.586 54.840 -0.142 0.000 0.819 89 L CB 0.903 42.856 42.059 -0.175 0.000 1.112 89 L HN 0.141 nan 8.230 nan 0.000 0.458 90 P HA -0.063 nan 4.420 nan 0.000 0.225 90 P C -0.237 176.993 177.300 -0.117 0.000 1.156 90 P CA 0.893 63.920 63.100 -0.121 0.000 0.787 90 P CB 0.259 31.833 31.700 -0.210 0.000 0.802 91 N N -1.493 117.168 118.700 -0.064 0.000 2.521 91 N HA 0.205 4.933 4.740 -0.020 0.000 0.269 91 N C -0.363 175.236 175.510 0.149 0.000 1.079 91 N CA -0.279 52.778 53.050 0.011 0.000 0.980 91 N CB 1.007 39.480 38.487 -0.025 0.000 1.667 91 N HN -0.254 nan 8.380 nan 0.000 0.498 92 T N -0.309 114.264 114.554 0.032 0.000 3.252 92 T HA 0.402 4.740 4.350 -0.020 0.000 0.286 92 T C 0.761 175.520 174.700 0.098 0.000 1.013 92 T CA 0.165 62.240 62.100 -0.043 0.000 0.914 92 T CB 0.432 68.993 68.868 -0.512 0.000 1.131 92 T HN 0.428 nan 8.240 nan 0.000 0.529 93 A N 0.926 123.828 122.820 0.136 0.000 2.307 93 A HA 0.791 5.099 4.320 -0.020 0.000 0.218 93 A C 1.402 179.060 177.584 0.124 0.000 1.228 93 A CA -0.029 52.069 52.037 0.101 0.000 0.857 93 A CB -0.628 18.405 19.000 0.056 0.000 0.897 93 A HN 0.848 nan 8.150 nan 0.000 0.495 94 A N 0.431 123.360 122.820 0.182 0.000 2.567 94 A HA 0.178 4.486 4.320 -0.020 0.000 0.240 94 A C 1.081 178.687 177.584 0.036 0.000 1.053 94 A CA 0.523 52.619 52.037 0.098 0.000 0.755 94 A CB 0.085 19.117 19.000 0.054 0.000 0.978 94 A HN 0.504 nan 8.150 nan 0.000 0.507 95 K N 0.490 120.888 120.400 -0.003 0.000 2.186 95 K HA 0.027 4.335 4.320 -0.020 0.000 0.202 95 K C -0.102 176.463 176.600 -0.058 0.000 1.052 95 K CA 1.252 57.529 56.287 -0.017 0.000 0.965 95 K CB 0.246 32.735 32.500 -0.018 0.000 0.746 95 K HN 0.724 nan 8.250 nan 0.000 0.457 96 T N 0.963 115.460 114.554 -0.096 0.000 2.879 96 T HA 0.494 4.832 4.350 -0.020 0.000 0.290 96 T C -0.605 173.970 174.700 -0.208 0.000 0.993 96 T CA -0.588 61.427 62.100 -0.141 0.000 0.975 96 T CB 1.593 70.405 68.868 -0.092 0.000 0.981 96 T HN -0.062 nan 8.240 nan 0.000 0.439 97 I N 2.632 122.972 120.570 -0.383 0.000 2.509 97 I HA 0.461 4.618 4.170 -0.020 0.000 0.293 97 I C -1.087 174.739 176.117 -0.485 0.000 1.020 97 I CA -1.102 59.880 61.300 -0.531 0.000 1.088 97 I CB 1.939 39.277 38.000 -1.104 0.000 1.267 97 I HN 0.581 nan 8.210 nan 0.000 0.430 98 Y N 3.907 123.977 120.300 -0.382 0.000 2.342 98 Y HA 0.748 5.286 4.550 -0.019 0.000 0.334 98 Y C 0.332 176.040 175.900 -0.320 0.000 1.067 98 Y CA -0.378 57.533 58.100 -0.316 0.000 1.128 98 Y CB 1.939 40.244 38.460 -0.258 0.000 1.200 98 Y HN 0.630 nan 8.280 nan 0.000 0.464 99 A N 2.125 124.865 122.820 -0.133 0.000 2.566 99 A HA 0.560 4.868 4.320 -0.020 0.000 0.292 99 A C -1.290 176.274 177.584 -0.034 0.000 1.112 99 A CA -1.050 50.975 52.037 -0.020 0.000 0.707 99 A CB 1.184 20.387 19.000 0.339 0.000 1.302 99 A HN 0.745 nan 8.150 nan 0.000 0.409 100 E N 1.484 121.742 120.200 0.096 0.000 1.893 100 E HA 0.193 4.531 4.350 -0.020 0.000 0.269 100 E C -0.411 176.368 176.600 0.298 0.000 1.129 100 E CA -0.372 56.118 56.400 0.149 0.000 0.904 100 E CB 0.009 29.826 29.700 0.194 0.000 1.077 100 E HN 0.526 nan 8.360 nan 0.000 0.407 101 F N 1.124 121.075 119.950 0.002 0.000 2.333 101 F HA -0.122 4.394 4.527 -0.019 0.000 0.300 101 F C 1.670 177.448 175.800 -0.035 0.000 1.083 101 F CA 0.719 58.675 58.000 -0.074 0.000 1.395 101 F CB -0.088 38.841 39.000 -0.118 0.000 1.056 101 F HN 0.362 nan 8.300 nan 0.000 0.529 102 D N -1.972 118.552 120.400 0.206 0.000 2.363 102 D HA -0.104 4.524 4.640 -0.020 0.000 0.220 102 D C 1.845 178.235 176.300 0.151 0.000 0.994 102 D CA 0.892 54.975 54.000 0.137 0.000 0.890 102 D CB 0.044 40.913 40.800 0.116 0.000 0.906 102 D HN 0.426 nan 8.370 nan 0.000 0.530 103 H N -1.124 118.002 119.070 0.093 0.000 2.545 103 H HA 0.193 4.737 4.556 -0.020 0.000 0.251 103 H C 0.192 175.572 175.328 0.086 0.000 0.934 103 H CA -0.314 55.785 56.048 0.085 0.000 1.116 103 H CB 0.101 29.925 29.762 0.102 0.000 1.439 103 H HN -0.104 nan 8.280 nan 0.000 0.445 104 L N 4.110 125.407 121.223 0.124 0.000 2.534 104 L HA 0.059 4.387 4.340 -0.020 0.000 0.271 104 L C 0.341 177.186 176.870 -0.041 0.000 1.178 104 L CA 0.273 55.178 54.840 0.108 0.000 0.907 104 L CB -0.061 42.135 42.059 0.228 0.000 1.164 104 L HN 0.563 nan 8.230 nan 0.000 0.482 105 N N 3.130 121.801 118.700 -0.048 0.000 2.381 105 N HA 0.063 4.790 4.740 -0.020 0.000 0.254 105 N C 0.743 176.221 175.510 -0.054 0.000 1.264 105 N CA -0.702 52.308 53.050 -0.065 0.000 0.942 105 N CB 0.914 39.371 38.487 -0.051 0.000 1.190 105 N HN 0.377 nan 8.380 nan 0.000 0.495 106 V N 0.981 120.826 119.914 -0.114 0.000 2.407 106 V HA -0.227 3.881 4.120 -0.020 0.000 0.248 106 V C 2.117 178.066 176.094 -0.242 0.000 1.055 106 V CA 1.430 63.602 62.300 -0.213 0.000 1.049 106 V CB -0.977 30.701 31.823 -0.241 0.000 0.662 106 V HN 0.685 nan 8.190 nan 0.000 0.455 107 N N 0.414 119.067 118.700 -0.078 0.000 2.120 107 N HA -0.146 4.582 4.740 -0.020 0.000 0.188 107 N C 1.850 177.389 175.510 0.048 0.000 1.024 107 N CA 1.377 54.430 53.050 0.005 0.000 0.852 107 N CB -0.252 38.287 38.487 0.085 0.000 1.003 107 N HN 0.509 nan 8.380 nan 0.000 0.424 108 K N -0.315 120.192 120.400 0.178 0.000 2.057 108 K HA -0.109 4.199 4.320 -0.020 0.000 0.207 108 K C 1.881 178.598 176.600 0.193 0.000 1.049 108 K CA 0.751 57.273 56.287 0.390 0.000 0.931 108 K CB -0.295 32.525 32.500 0.534 0.000 0.714 108 K HN 0.091 nan 8.250 nan 0.000 0.440 109 F N 1.904 121.793 119.950 -0.101 0.000 2.095 109 F HA -0.225 4.292 4.527 -0.017 0.000 0.298 109 F C 1.959 177.574 175.800 -0.308 0.000 1.104 109 F CA 1.707 59.546 58.000 -0.268 0.000 1.232 109 F CB -0.581 38.184 39.000 -0.391 0.000 0.987 109 F HN 0.148 nan 8.300 nan 0.000 0.475 110 H N -1.186 117.639 119.070 -0.409 0.000 2.353 110 H HA -0.049 4.499 4.556 -0.014 0.000 0.300 110 H C 2.483 177.441 175.328 -0.616 0.000 1.090 110 H CA 0.498 56.224 56.048 -0.537 0.000 1.327 110 H CB -0.692 28.868 29.762 -0.337 0.000 1.383 110 H HN 0.442 nan 8.280 nan 0.000 0.508 111 G N 0.997 109.393 108.800 -0.673 0.000 2.476 111 G HA2 -0.258 3.690 3.960 -0.020 0.000 0.218 111 G HA3 -0.258 3.690 3.960 -0.020 0.000 0.218 111 G C 1.629 175.910 174.900 -1.032 0.000 1.164 111 G CA 0.878 45.034 45.100 -1.573 0.000 0.768 111 G HN 0.240 nan 8.290 nan 0.000 0.560 112 L N -0.196 120.719 121.223 -0.514 0.000 2.141 112 L HA -0.084 4.244 4.340 -0.020 0.000 0.209 112 L C 3.055 179.950 176.870 0.042 0.000 1.094 112 L CA 0.943 55.781 54.840 -0.004 0.000 0.763 112 L CB -0.327 41.812 42.059 0.134 0.000 0.908 112 L HN 0.296 nan 8.230 nan 0.000 0.437 113 Q N -0.732 118.892 119.800 -0.293 0.000 2.369 113 Q HA -0.142 4.186 4.340 -0.020 0.000 0.206 113 Q C 2.084 177.975 176.000 -0.183 0.000 0.963 113 Q CA 1.651 57.299 55.803 -0.258 0.000 0.894 113 Q CB -0.043 28.376 28.738 -0.531 0.000 0.965 113 Q HN 0.620 nan 8.270 nan 0.000 0.475 114 T N -2.513 111.897 114.554 -0.240 0.000 3.085 114 T HA 0.038 4.376 4.350 -0.020 0.000 0.263 114 T C 1.573 176.184 174.700 -0.149 0.000 1.127 114 T CA 0.515 62.495 62.100 -0.201 0.000 1.103 114 T CB 0.041 68.761 68.868 -0.247 0.000 0.921 114 T HN 0.158 nan 8.240 nan 0.000 0.510 115 I N -1.544 118.944 120.570 -0.138 0.000 3.194 115 I HA 0.341 4.498 4.170 -0.020 0.000 0.271 115 I C -0.160 175.715 176.117 -0.403 0.000 1.150 115 I CA -0.098 61.023 61.300 -0.298 0.000 1.440 115 I CB 0.428 38.182 38.000 -0.410 0.000 1.276 115 I HN 0.096 nan 8.210 nan 0.000 0.457 116 F N 0.910 120.884 119.950 0.041 0.000 2.411 116 F HA 0.211 4.726 4.527 -0.021 0.000 0.352 116 F C 1.329 177.192 175.800 0.106 0.000 1.123 116 F CA -0.632 57.421 58.000 0.088 0.000 1.044 116 F CB 1.418 40.520 39.000 0.170 0.000 1.135 116 F HN -0.146 nan 8.300 nan 0.000 0.461 117 S N 0.665 116.483 115.700 0.197 0.000 2.575 117 S HA 0.238 4.696 4.470 -0.020 0.000 0.215 117 S C 0.986 175.675 174.600 0.149 0.000 0.966 117 S CA -0.073 58.202 58.200 0.125 0.000 0.911 117 S CB -0.361 62.865 63.200 0.043 0.000 0.780 117 S HN 0.705 nan 8.310 nan 0.000 0.514 118 G N 0.836 109.743 108.800 0.178 0.000 2.684 118 G HA2 0.376 4.324 3.960 -0.020 0.000 0.255 118 G HA3 0.376 4.324 3.960 -0.020 0.000 0.255 118 G C -0.531 174.451 174.900 0.135 0.000 1.219 118 G CA -0.517 44.637 45.100 0.090 0.000 0.901 118 G HN 0.363 nan 8.290 nan 0.000 0.548 119 Q N -0.824 119.006 119.800 0.050 0.000 2.288 119 Q HA 0.410 4.738 4.340 -0.020 0.000 0.258 119 Q C -0.969 175.052 176.000 0.036 0.000 0.957 119 Q CA -0.014 55.850 55.803 0.103 0.000 0.919 119 Q CB 0.412 29.166 28.738 0.026 0.000 1.185 119 Q HN 0.311 nan 8.270 nan 0.000 0.408 120 F N 3.181 123.178 119.950 0.078 0.000 2.404 120 F HA 0.439 4.954 4.527 -0.020 0.000 0.345 120 F C 0.642 176.443 175.800 0.002 0.000 1.110 120 F CA -0.369 57.696 58.000 0.109 0.000 1.130 120 F CB 1.121 40.393 39.000 0.454 0.000 1.129 120 F HN 0.471 nan 8.300 nan 0.000 0.500 121 N N 1.804 120.330 118.700 -0.291 0.000 2.328 121 N HA 0.157 4.884 4.740 -0.020 0.000 0.299 121 N C -1.395 173.495 175.510 -1.034 0.000 1.179 121 N CA -0.891 51.757 53.050 -0.671 0.000 0.793 121 N CB 2.033 39.833 38.487 -1.146 0.000 1.366 121 N HN 0.622 nan 8.380 nan 0.000 0.493 122 N N 1.319 119.404 118.700 -1.026 0.000 2.442 122 N HA 0.100 4.828 4.740 -0.020 0.000 0.265 122 N C 0.683 176.047 175.510 -0.244 0.000 1.138 122 N CA -0.190 52.249 53.050 -1.018 0.000 0.956 122 N CB 0.817 38.911 38.487 -0.655 0.000 1.067 122 N HN 0.433 nan 8.380 nan 0.000 0.474 123 L N 2.978 124.111 121.223 -0.150 0.000 2.509 123 L HA -0.046 4.282 4.340 -0.020 0.000 0.222 123 L C 2.352 179.261 176.870 0.065 0.000 1.123 123 L CA 0.551 55.436 54.840 0.076 0.000 0.856 123 L CB -0.187 41.845 42.059 -0.045 0.000 0.985 123 L HN 0.743 nan 8.230 nan 0.000 0.456 124 T N -2.830 111.733 114.554 0.014 0.000 2.833 124 T HA -0.069 4.269 4.350 -0.020 0.000 0.269 124 T C -0.540 174.173 174.700 0.021 0.000 1.054 124 T CA 0.501 62.623 62.100 0.037 0.000 1.135 124 T CB -1.367 67.529 68.868 0.047 0.000 0.869 124 T HN 0.145 nan 8.240 nan 0.000 0.466 125 P HA -0.085 nan 4.420 nan 0.000 0.215 125 P C 1.222 178.499 177.300 -0.038 0.000 1.153 125 P CA 0.930 64.039 63.100 0.015 0.000 0.853 125 P CB -0.263 31.475 31.700 0.063 0.000 0.788 126 Y N 0.255 120.449 120.300 -0.177 0.000 2.145 126 Y HA -0.214 4.324 4.550 -0.020 0.000 0.286 126 Y C 2.118 177.875 175.900 -0.237 0.000 1.145 126 Y CA 1.404 59.284 58.100 -0.366 0.000 1.148 126 Y CB -0.990 37.015 38.460 -0.758 0.000 0.981 126 Y HN -0.302 nan 8.280 nan 0.000 0.507 127 V N 0.738 120.628 119.914 -0.040 0.000 2.255 127 V HA -0.391 3.717 4.120 -0.020 0.000 0.247 127 V C 2.243 178.197 176.094 -0.233 0.000 1.051 127 V CA 2.462 64.699 62.300 -0.105 0.000 1.018 127 V CB -0.838 31.012 31.823 0.045 0.000 0.641 127 V HN 0.472 nan 8.190 nan 0.000 0.445 128 Q N -0.101 119.608 119.800 -0.151 0.000 2.181 128 Q HA -0.048 4.280 4.340 -0.020 0.000 0.205 128 Q C 1.369 177.260 176.000 -0.183 0.000 0.980 128 Q CA 1.174 56.895 55.803 -0.137 0.000 0.862 128 Q CB -0.349 28.344 28.738 -0.074 0.000 0.905 128 Q HN 0.748 nan 8.270 nan 0.000 0.429 129 G N 0.000 108.648 108.800 -0.253 0.000 5.446 129 G HA2 0.000 3.948 3.960 -0.020 0.000 0.244 129 G HA3 0.000 3.948 3.960 -0.020 0.000 0.244 129 G CA 0.000 44.943 45.100 -0.262 0.000 0.502 129 G HN 0.000 nan 8.290 nan 0.000 0.925