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 2c1d_1_D DATA FIRST_RESID 21 DATA SEQUENCE CETAPKEVVY VEGAVEASLT GAPGNPEEGV RIMTTNALGN CVACHQIGAL DATA SEQUENCE PDVEFPGTIA PPLDGAGDRW TEAQLRGIVA NAKMTFEGTF MPAFYKVDGF DATA SEQUENCE VRPGDGFSGK AGAEPLAPIL NAQQIEDVVA FLVTLKE 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 21 C HA 0.000 nan 4.460 nan 0.000 0.325 21 C C 0.000 174.999 174.990 0.015 0.000 1.270 21 C CA 0.000 59.025 59.018 0.011 0.000 1.963 21 C CB 0.000 27.744 27.740 0.006 0.000 2.134 22 E N -0.079 120.137 120.200 0.027 0.000 2.413 22 E HA 0.610 4.960 4.350 -0.000 0.000 0.277 22 E C -1.221 175.411 176.600 0.053 0.000 0.958 22 E CA -0.169 56.254 56.400 0.037 0.000 0.779 22 E CB 1.625 31.363 29.700 0.063 0.000 1.278 22 E HN 0.484 nan 8.360 nan 0.000 0.456 23 T N -0.017 114.575 114.554 0.063 0.000 2.771 23 T HA 0.658 5.008 4.350 -0.000 0.000 0.291 23 T C 0.092 174.909 174.700 0.195 0.000 0.954 23 T CA 0.070 62.221 62.100 0.086 0.000 1.045 23 T CB 0.349 69.242 68.868 0.043 0.000 0.917 23 T HN 0.650 nan 8.240 nan 0.000 0.484 24 A N 6.387 129.284 122.820 0.129 0.000 2.366 24 A HA 0.524 4.844 4.320 -0.000 0.000 0.249 24 A C -1.137 176.465 177.584 0.030 0.000 1.084 24 A CA -1.412 50.676 52.037 0.084 0.000 0.794 24 A CB -0.186 18.821 19.000 0.012 0.000 1.034 24 A HN 0.705 nan 8.150 nan 0.000 0.491 25 P HA -0.190 nan 4.420 nan 0.000 0.216 25 P C 0.943 178.205 177.300 -0.063 0.000 1.157 25 P CA 1.851 64.719 63.100 -0.386 0.000 0.880 25 P CB 0.078 31.427 31.700 -0.585 0.000 0.791 26 K N -0.567 119.796 120.400 -0.062 0.000 2.365 26 K HA -0.081 4.239 4.320 -0.000 0.000 0.199 26 K C 1.677 178.289 176.600 0.019 0.000 1.045 26 K CA 0.892 57.170 56.287 -0.015 0.000 0.962 26 K CB -0.186 32.291 32.500 -0.038 0.000 0.759 26 K HN 0.331 nan 8.250 nan 0.000 0.469 27 E N 0.680 120.894 120.200 0.023 0.000 2.478 27 E HA 0.007 4.357 4.350 -0.000 0.000 0.194 27 E C -0.054 176.561 176.600 0.025 0.000 1.045 27 E CA -0.095 56.321 56.400 0.026 0.000 0.868 27 E CB 0.413 30.127 29.700 0.024 0.000 0.885 27 E HN -0.050 nan 8.360 nan 0.000 0.505 28 V N 2.008 121.947 119.914 0.041 0.000 2.673 28 V HA -0.027 4.093 4.120 -0.000 0.000 0.303 28 V C 0.235 176.262 176.094 -0.111 0.000 1.046 28 V CA 0.135 62.396 62.300 -0.065 0.000 1.126 28 V CB 1.329 33.088 31.823 -0.108 0.000 0.934 28 V HN -0.072 nan 8.190 nan 0.000 0.487 29 V N 5.961 125.752 119.914 -0.205 0.000 2.334 29 V HA 0.369 4.489 4.120 -0.000 0.000 0.281 29 V C -0.802 175.167 176.094 -0.207 0.000 1.016 29 V CA -0.620 61.616 62.300 -0.108 0.000 0.832 29 V CB 0.927 32.720 31.823 -0.050 0.000 0.999 29 V HN 0.705 nan 8.190 nan 0.000 0.439 30 Y N 3.537 123.843 120.300 0.009 0.000 2.328 30 Y HA 0.560 5.110 4.550 -0.000 0.000 0.337 30 Y C 0.183 176.081 175.900 -0.003 0.000 1.008 30 Y CA -0.794 57.307 58.100 0.001 0.000 1.129 30 Y CB 1.744 40.202 38.460 -0.003 0.000 1.185 30 Y HN 0.358 nan 8.280 nan 0.000 0.476 31 V N 3.304 123.288 119.914 0.117 0.000 2.326 31 V HA 0.226 4.346 4.120 -0.000 0.000 0.281 31 V C -0.051 176.084 176.094 0.069 0.000 1.015 31 V CA -1.081 61.263 62.300 0.073 0.000 0.823 31 V CB 0.864 32.710 31.823 0.039 0.000 1.009 31 V HN 0.859 nan 8.190 nan 0.000 0.436 32 E N 3.783 124.018 120.200 0.059 0.000 2.586 32 E HA -0.257 4.093 4.350 -0.000 0.000 0.259 32 E C 1.339 177.957 176.600 0.030 0.000 1.107 32 E CA 1.508 57.930 56.400 0.038 0.000 0.754 32 E CB -1.257 28.466 29.700 0.039 0.000 1.335 32 E HN 1.489 nan 8.360 nan 0.000 0.411 33 G N -2.507 106.329 108.800 0.061 0.000 2.253 33 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.251 33 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.251 33 G C 0.470 175.456 174.900 0.143 0.000 0.998 33 G CA 0.203 45.339 45.100 0.061 0.000 0.621 33 G HN 1.162 nan 8.290 nan 0.000 0.524 34 A N -0.232 122.646 122.820 0.096 0.000 2.340 34 A HA 0.733 5.053 4.320 -0.000 0.000 0.268 34 A C 0.047 177.636 177.584 0.008 0.000 1.100 34 A CA 0.296 52.366 52.037 0.056 0.000 0.803 34 A CB 1.439 20.468 19.000 0.049 0.000 1.043 34 A HN 1.176 nan 8.150 nan 0.000 0.488 35 V N 2.942 122.824 119.914 -0.053 0.000 2.380 35 V HA 0.225 4.345 4.120 -0.000 0.000 0.286 35 V C 0.531 176.575 176.094 -0.083 0.000 1.015 35 V CA -0.408 61.807 62.300 -0.141 0.000 0.834 35 V CB 1.060 32.734 31.823 -0.250 0.000 1.009 35 V HN 1.048 nan 8.190 nan 0.000 0.428 36 E N 2.772 122.934 120.200 -0.064 0.000 2.107 36 E HA 0.073 4.423 4.350 -0.000 0.000 0.191 36 E C 1.006 177.582 176.600 -0.042 0.000 0.982 36 E CA 0.874 57.252 56.400 -0.037 0.000 0.809 36 E CB 0.401 30.086 29.700 -0.025 0.000 0.756 36 E HN 0.768 nan 8.360 nan 0.000 0.459 37 A N 1.103 123.890 122.820 -0.056 0.000 2.305 37 A HA 0.318 4.638 4.320 -0.000 0.000 0.322 37 A C 0.203 177.749 177.584 -0.063 0.000 1.187 37 A CA -0.306 51.701 52.037 -0.050 0.000 0.825 37 A CB 0.982 19.955 19.000 -0.045 0.000 1.164 37 A HN 0.019 nan 8.150 nan 0.000 0.498 38 S N 1.564 117.233 115.700 -0.052 0.000 2.573 38 S HA 0.043 4.513 4.470 -0.000 0.000 0.297 38 S C 1.168 175.726 174.600 -0.070 0.000 1.280 38 S CA -0.185 57.979 58.200 -0.060 0.000 1.061 38 S CB -0.235 62.939 63.200 -0.044 0.000 0.812 38 S HN 0.556 nan 8.310 nan 0.000 0.500 39 L N 3.727 124.888 121.223 -0.102 0.000 2.291 39 L HA -0.006 4.334 4.340 -0.000 0.000 0.214 39 L C 2.360 179.190 176.870 -0.068 0.000 1.120 39 L CA 1.404 56.174 54.840 -0.116 0.000 0.799 39 L CB -0.685 41.221 42.059 -0.254 0.000 0.925 39 L HN 0.937 nan 8.230 nan 0.000 0.446 40 T N -6.245 108.274 114.554 -0.058 0.000 2.964 40 T HA 0.258 4.608 4.350 -0.000 0.000 0.250 40 T C 1.477 176.164 174.700 -0.022 0.000 0.982 40 T CA 0.550 62.631 62.100 -0.032 0.000 0.959 40 T CB 0.953 69.800 68.868 -0.036 0.000 1.141 40 T HN 0.276 nan 8.240 nan 0.000 0.494 41 G N 1.680 110.464 108.800 -0.026 0.000 2.184 41 G HA2 0.019 3.979 3.960 -0.000 0.000 0.264 41 G HA3 0.019 3.979 3.960 -0.000 0.000 0.264 41 G C 0.222 175.112 174.900 -0.017 0.000 0.975 41 G CA 0.029 45.118 45.100 -0.019 0.000 0.642 41 G HN 1.322 nan 8.290 nan 0.000 0.536 42 A N 0.229 123.037 122.820 -0.019 0.000 2.337 42 A HA 0.859 5.179 4.320 -0.000 0.000 0.329 42 A C -2.148 175.425 177.584 -0.018 0.000 1.146 42 A CA -1.484 50.544 52.037 -0.016 0.000 0.800 42 A CB 1.263 20.254 19.000 -0.014 0.000 1.220 42 A HN 0.103 nan 8.150 nan 0.000 0.472 43 P HA 0.250 nan 4.420 nan 0.000 0.268 43 P C 0.485 177.777 177.300 -0.012 0.000 1.205 43 P CA 0.304 63.397 63.100 -0.012 0.000 0.771 43 P CB 0.577 32.274 31.700 -0.006 0.000 0.858 44 G N 1.829 110.622 108.800 -0.012 0.000 2.441 44 G HA2 0.088 4.048 3.960 -0.000 0.000 0.243 44 G HA3 0.088 4.048 3.960 -0.000 0.000 0.243 44 G C -0.323 174.579 174.900 0.003 0.000 1.281 44 G CA -0.482 44.613 45.100 -0.008 0.000 0.854 44 G HN 0.646 nan 8.290 nan 0.000 0.560 45 N N 2.596 121.297 118.700 0.002 0.000 2.546 45 N HA 0.325 5.065 4.740 -0.000 0.000 0.238 45 N C -1.234 174.287 175.510 0.019 0.000 0.984 45 N CA -2.100 50.955 53.050 0.008 0.000 0.935 45 N CB 2.131 40.615 38.487 -0.004 0.000 1.122 45 N HN 0.151 nan 8.380 nan 0.000 0.510 46 P HA -0.150 nan 4.420 nan 0.000 0.220 46 P C 0.357 177.681 177.300 0.040 0.000 1.148 46 P CA 1.237 64.408 63.100 0.118 0.000 0.803 46 P CB 0.384 32.200 31.700 0.193 0.000 0.782 47 E N 0.075 120.278 120.200 0.006 0.000 2.077 47 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 47 E C 2.130 178.676 176.600 -0.090 0.000 0.989 47 E CA 1.040 57.409 56.400 -0.051 0.000 0.800 47 E CB -0.291 29.393 29.700 -0.027 0.000 0.746 47 E HN 0.208 nan 8.360 nan 0.000 0.452 48 E N 0.515 120.679 120.200 -0.059 0.000 2.106 48 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 48 E C 2.047 178.590 176.600 -0.095 0.000 0.984 48 E CA 1.394 57.754 56.400 -0.066 0.000 0.806 48 E CB -0.572 29.104 29.700 -0.041 0.000 0.750 48 E HN 0.246 nan 8.360 nan 0.000 0.458 49 G N 0.168 108.916 108.800 -0.087 0.000 2.469 49 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.219 49 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.219 49 G C 1.728 176.484 174.900 -0.241 0.000 1.150 49 G CA 1.200 46.234 45.100 -0.109 0.000 0.763 49 G HN 0.273 nan 8.290 nan 0.000 0.561 50 V N 0.447 120.124 119.914 -0.396 0.000 2.295 50 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 50 V C 2.790 178.707 176.094 -0.295 0.000 1.049 50 V CA 2.154 64.118 62.300 -0.561 0.000 1.024 50 V CB -0.481 30.948 31.823 -0.657 0.000 0.648 50 V HN 0.405 nan 8.190 nan 0.000 0.447 51 R N -0.147 120.232 120.500 -0.202 0.000 2.096 51 R HA -0.192 4.148 4.340 -0.000 0.000 0.240 51 R C 2.257 178.489 176.300 -0.114 0.000 1.139 51 R CA 2.144 58.166 56.100 -0.129 0.000 0.952 51 R CB -0.398 29.847 30.300 -0.092 0.000 0.854 51 R HN 0.472 nan 8.270 nan 0.000 0.436 52 I N 0.272 120.770 120.570 -0.120 0.000 2.208 52 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 52 I C 2.386 178.425 176.117 -0.130 0.000 1.097 52 I CA 1.451 62.687 61.300 -0.107 0.000 1.363 52 I CB -0.121 37.813 38.000 -0.110 0.000 1.051 52 I HN 0.294 nan 8.210 nan 0.000 0.413 53 M N -0.320 119.182 119.600 -0.163 0.000 2.476 53 M HA -0.088 4.392 4.480 -0.000 0.000 0.262 53 M C 1.539 177.769 176.300 -0.116 0.000 1.079 53 M CA 1.525 56.725 55.300 -0.166 0.000 1.104 53 M CB -0.248 32.244 32.600 -0.179 0.000 1.409 53 M HN 0.373 nan 8.290 nan 0.000 0.467 54 T N -4.148 110.343 114.554 -0.104 0.000 3.145 54 T HA 0.196 4.546 4.350 -0.000 0.000 0.281 54 T C 0.272 174.947 174.700 -0.041 0.000 1.003 54 T CA -0.406 61.655 62.100 -0.065 0.000 0.901 54 T CB -0.021 68.800 68.868 -0.078 0.000 1.112 54 T HN -0.066 nan 8.240 nan 0.000 0.535 55 T N 2.856 117.385 114.554 -0.040 0.000 2.771 55 T HA 0.348 4.698 4.350 -0.000 0.000 0.281 55 T C 0.727 175.427 174.700 0.000 0.000 0.982 55 T CA -0.707 61.382 62.100 -0.020 0.000 0.978 55 T CB 1.475 70.329 68.868 -0.024 0.000 0.930 55 T HN 0.015 nan 8.240 nan 0.000 0.447 56 N N 2.503 121.206 118.700 0.005 0.000 2.149 56 N HA -0.078 4.662 4.740 -0.000 0.000 0.188 56 N C 1.817 177.353 175.510 0.043 0.000 1.019 56 N CA 1.045 54.103 53.050 0.013 0.000 0.857 56 N CB -0.179 38.297 38.487 -0.018 0.000 0.997 56 N HN 0.734 nan 8.380 nan 0.000 0.426 57 A N -0.384 122.464 122.820 0.046 0.000 2.218 57 A HA 0.219 4.539 4.320 -0.000 0.000 0.209 57 A C 1.561 179.219 177.584 0.123 0.000 1.168 57 A CA 0.235 52.334 52.037 0.102 0.000 0.804 57 A CB -0.016 19.034 19.000 0.083 0.000 0.834 57 A HN 0.108 nan 8.150 nan 0.000 0.482 58 L N -2.439 118.834 121.223 0.083 0.000 2.613 58 L HA 0.326 4.666 4.340 -0.000 0.000 0.200 58 L C 2.528 179.444 176.870 0.076 0.000 1.467 58 L CA 0.399 55.281 54.840 0.069 0.000 2.933 58 L CB -0.882 41.183 42.059 0.011 0.000 2.750 58 L HN 0.239 nan 8.230 nan 0.000 0.990 59 G N -0.814 107.948 108.800 -0.065 0.000 2.394 59 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.215 59 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.215 59 G C 0.706 175.567 174.900 -0.065 0.000 1.165 59 G CA 0.857 45.801 45.100 -0.261 0.000 0.784 59 G HN 0.629 nan 8.290 nan 0.000 0.535 60 N N -1.374 117.324 118.700 -0.003 0.000 2.721 60 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 60 N C 1.142 176.683 175.510 0.052 0.000 1.072 60 N CA 0.733 53.813 53.050 0.050 0.000 0.710 60 N CB -1.611 36.944 38.487 0.113 0.000 0.993 60 N HN 0.306 nan 8.380 nan 0.000 0.547 61 C N -1.595 117.688 119.300 -0.028 0.000 2.435 61 C HA -0.062 4.398 4.460 -0.000 0.000 0.279 61 C C 2.578 177.597 174.990 0.047 0.000 1.321 61 C CA 0.723 59.714 59.018 -0.046 0.000 1.752 61 C CB -1.452 26.181 27.740 -0.179 0.000 1.959 61 C HN 0.625 nan 8.230 nan 0.000 0.500 62 V N 0.354 120.295 119.914 0.045 0.000 3.078 62 V HA 0.049 4.169 4.120 -0.000 0.000 0.265 62 V C 2.373 178.535 176.094 0.113 0.000 1.122 62 V CA 1.702 64.054 62.300 0.087 0.000 1.141 62 V CB -1.474 30.383 31.823 0.057 0.000 0.735 62 V HN 0.404 nan 8.190 nan 0.000 0.498 63 A N -0.640 122.243 122.820 0.106 0.000 1.978 63 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 63 A C 2.182 179.845 177.584 0.132 0.000 1.170 63 A CA 2.313 54.414 52.037 0.107 0.000 0.636 63 A CB -0.847 18.206 19.000 0.088 0.000 0.810 63 A HN 0.689 nan 8.150 nan 0.000 0.448 64 C N -2.494 116.913 119.300 0.178 0.000 2.937 64 C HA 0.306 4.766 4.460 -0.000 0.000 0.426 64 C C 0.752 175.834 174.990 0.153 0.000 1.321 64 C CA -0.552 58.573 59.018 0.178 0.000 2.082 64 C CB -0.608 27.249 27.740 0.194 0.000 2.834 64 C HN 0.572 nan 8.230 nan 0.000 0.593 65 H N 0.777 119.884 119.070 0.063 0.000 2.469 65 H HA 0.317 4.873 4.556 -0.000 0.000 0.342 65 H C -0.641 174.721 175.328 0.058 0.000 1.115 65 H CA -0.308 55.776 56.048 0.060 0.000 1.204 65 H CB 1.032 30.829 29.762 0.059 0.000 1.492 65 H HN 0.356 nan 8.280 nan 0.000 0.499 66 Q N 1.863 121.766 119.800 0.172 0.000 2.373 66 Q HA 0.306 4.646 4.340 -0.000 0.000 0.255 66 Q C -0.235 175.845 176.000 0.134 0.000 0.980 66 Q CA 0.082 55.958 55.803 0.121 0.000 0.882 66 Q CB 1.098 29.884 28.738 0.081 0.000 1.249 66 Q HN 0.469 nan 8.270 nan 0.000 0.438 67 I N 1.307 121.939 120.570 0.104 0.000 2.521 67 I HA 0.193 4.363 4.170 -0.000 0.000 0.277 67 I C 1.117 177.286 176.117 0.086 0.000 1.054 67 I CA -0.446 60.920 61.300 0.111 0.000 1.117 67 I CB 1.278 39.357 38.000 0.133 0.000 1.217 67 I HN 0.869 nan 8.210 nan 0.000 0.469 68 G N 3.797 112.641 108.800 0.073 0.000 2.503 68 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.221 68 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.221 68 G C 1.544 176.480 174.900 0.060 0.000 1.131 68 G CA 1.192 46.325 45.100 0.054 0.000 0.756 68 G HN 0.704 nan 8.290 nan 0.000 0.572 69 A N -0.760 122.113 122.820 0.088 0.000 2.168 69 A HA 0.339 4.659 4.320 -0.000 0.000 0.215 69 A C 0.826 178.481 177.584 0.118 0.000 1.152 69 A CA 0.617 52.720 52.037 0.110 0.000 0.716 69 A CB 0.047 19.137 19.000 0.151 0.000 0.794 69 A HN 0.250 nan 8.150 nan 0.000 0.465 70 L N 0.528 121.808 121.223 0.095 0.000 2.581 70 L HA 0.304 4.644 4.340 -0.000 0.000 0.241 70 L C -1.764 175.118 176.870 0.021 0.000 1.265 70 L CA -1.765 53.104 54.840 0.049 0.000 0.954 70 L CB 1.088 43.162 42.059 0.026 0.000 1.269 70 L HN 0.079 nan 8.230 nan 0.000 0.475 71 P HA -0.064 nan 4.420 nan 0.000 0.226 71 P C 0.331 177.618 177.300 -0.021 0.000 1.153 71 P CA 0.795 63.893 63.100 -0.002 0.000 0.777 71 P CB 0.607 32.307 31.700 -0.000 0.000 0.794 72 D N -0.428 119.961 120.400 -0.020 0.000 2.355 72 D HA 0.015 4.655 4.640 -0.000 0.000 0.218 72 D C 0.510 176.788 176.300 -0.037 0.000 1.004 72 D CA 0.196 54.177 54.000 -0.031 0.000 0.880 72 D CB -0.127 40.658 40.800 -0.024 0.000 0.911 72 D HN 0.036 nan 8.370 nan 0.000 0.528 73 V N 2.134 122.030 119.914 -0.031 0.000 2.529 73 V HA -0.017 4.103 4.120 -0.000 0.000 0.292 73 V C 0.775 176.838 176.094 -0.050 0.000 1.028 73 V CA 0.016 62.301 62.300 -0.025 0.000 1.074 73 V CB 0.606 32.424 31.823 -0.008 0.000 0.958 73 V HN -0.003 nan 8.190 nan 0.000 0.481 74 E N 4.170 124.341 120.200 -0.048 0.000 2.313 74 E HA 0.410 4.760 4.350 -0.000 0.000 0.272 74 E C -0.195 176.390 176.600 -0.024 0.000 1.038 74 E CA -0.667 55.641 56.400 -0.154 0.000 0.863 74 E CB 0.584 30.237 29.700 -0.077 0.000 1.060 74 E HN 0.563 nan 8.360 nan 0.000 0.402 75 F N 0.011 119.969 119.950 0.013 0.000 2.943 75 F HA -0.183 4.344 4.527 -0.000 0.000 0.258 75 F C -1.683 174.132 175.800 0.025 0.000 0.995 75 F CA -0.453 57.557 58.000 0.017 0.000 0.896 75 F CB -1.391 37.616 39.000 0.012 0.000 0.821 75 F HN 0.356 nan 8.300 nan 0.000 0.828 76 P HA 0.248 nan 4.420 nan 0.000 0.271 76 P C 0.678 178.051 177.300 0.121 0.000 1.218 76 P CA 0.312 63.477 63.100 0.109 0.000 0.780 76 P CB 0.956 32.700 31.700 0.072 0.000 0.901 77 G N 0.679 109.551 108.800 0.120 0.000 2.580 77 G HA2 0.423 4.383 3.960 -0.000 0.000 0.278 77 G HA3 0.423 4.383 3.960 -0.000 0.000 0.278 77 G C 0.361 175.310 174.900 0.082 0.000 1.212 77 G CA -0.330 44.834 45.100 0.108 0.000 0.939 77 G HN 0.580 nan 8.290 nan 0.000 0.513 78 T N -1.340 113.252 114.554 0.065 0.000 3.331 78 T HA 0.246 4.596 4.350 -0.000 0.000 0.282 78 T C 1.404 176.117 174.700 0.021 0.000 1.010 78 T CA -0.371 61.750 62.100 0.035 0.000 0.928 78 T CB 0.026 68.915 68.868 0.034 0.000 1.154 78 T HN 0.223 nan 8.240 nan 0.000 0.516 79 I N 1.531 122.122 120.570 0.035 0.000 2.353 79 I HA 0.296 4.466 4.170 -0.000 0.000 0.248 79 I C 1.433 177.532 176.117 -0.029 0.000 1.119 79 I CA 0.499 61.832 61.300 0.054 0.000 1.417 79 I CB -0.985 37.118 38.000 0.171 0.000 1.078 79 I HN 0.561 nan 8.210 nan 0.000 0.421 80 A N 0.230 122.957 122.820 -0.154 0.000 2.556 80 A HA 0.690 5.010 4.320 -0.000 0.000 0.294 80 A C -2.583 174.845 177.584 -0.260 0.000 1.091 80 A CA -1.166 50.701 52.037 -0.283 0.000 0.704 80 A CB 0.882 19.535 19.000 -0.577 0.000 1.300 80 A HN -0.114 nan 8.150 nan 0.000 0.406 81 P HA 0.276 nan 4.420 nan 0.000 0.269 81 P C -2.470 174.847 177.300 0.029 0.000 1.217 81 P CA -0.462 62.613 63.100 -0.040 0.000 0.783 81 P CB -0.301 31.401 31.700 0.003 0.000 0.898 82 P HA 0.042 nan 4.420 nan 0.000 0.268 82 P C 0.629 178.041 177.300 0.187 0.000 1.208 82 P CA 0.317 63.499 63.100 0.135 0.000 0.777 82 P CB 0.320 32.073 31.700 0.089 0.000 0.875 83 L N 0.255 121.602 121.223 0.206 0.000 2.395 83 L HA -0.017 4.323 4.340 -0.000 0.000 0.218 83 L C 0.204 177.143 176.870 0.114 0.000 1.130 83 L CA 0.568 55.514 54.840 0.178 0.000 0.826 83 L CB -0.700 41.433 42.059 0.123 0.000 0.941 83 L HN 0.398 nan 8.230 nan 0.000 0.451 84 D N 0.513 120.967 120.400 0.089 0.000 2.525 84 D HA 0.224 4.864 4.640 -0.000 0.000 0.235 84 D C 1.244 177.571 176.300 0.046 0.000 1.137 84 D CA 1.286 55.314 54.000 0.047 0.000 0.868 84 D CB 0.426 41.251 40.800 0.043 0.000 1.180 84 D HN 0.262 nan 8.370 nan 0.000 0.465 85 G N 1.520 110.331 108.800 0.017 0.000 2.184 85 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.264 85 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.264 85 G C 1.230 176.163 174.900 0.055 0.000 0.975 85 G CA 0.551 45.663 45.100 0.020 0.000 0.642 85 G HN 0.716 nan 8.290 nan 0.000 0.536 86 A N 0.267 123.147 122.820 0.100 0.000 1.972 86 A HA 0.298 4.618 4.320 -0.000 0.000 0.219 86 A C 2.739 180.452 177.584 0.215 0.000 1.169 86 A CA 2.193 54.367 52.037 0.227 0.000 0.635 86 A CB -0.864 18.267 19.000 0.219 0.000 0.810 86 A HN 1.614 nan 8.150 nan 0.000 0.446 87 G N -0.684 108.163 108.800 0.079 0.000 2.471 87 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.219 87 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.219 87 G C 1.006 175.926 174.900 0.035 0.000 1.125 87 G CA 1.106 46.234 45.100 0.046 0.000 0.775 87 G HN 0.481 nan 8.290 nan 0.000 0.548 88 D N -0.003 120.403 120.400 0.010 0.000 2.271 88 D HA 0.048 4.688 4.640 -0.000 0.000 0.206 88 D C 2.549 178.802 176.300 -0.080 0.000 0.967 88 D CA 0.265 54.249 54.000 -0.027 0.000 0.867 88 D CB 0.029 40.808 40.800 -0.035 0.000 0.960 88 D HN 0.265 nan 8.370 nan 0.000 0.509 89 R N -0.950 119.480 120.500 -0.118 0.000 2.210 89 R HA 0.083 4.423 4.340 -0.000 0.000 0.203 89 R C 0.014 175.910 176.300 -0.674 0.000 1.010 89 R CA 0.439 56.280 56.100 -0.431 0.000 1.008 89 R CB 0.447 30.441 30.300 -0.510 0.000 0.923 89 R HN 0.112 nan 8.270 nan 0.000 0.469 90 W N -0.124 121.194 121.300 0.030 0.000 3.107 90 W HA 0.221 4.881 4.660 0.000 0.000 0.331 90 W C -0.032 176.495 176.519 0.012 0.000 1.204 90 W CA -1.011 56.351 57.345 0.029 0.000 1.184 90 W CB 0.813 30.301 29.460 0.046 0.000 1.421 90 W HN -0.202 nan 8.180 nan 0.000 0.544 91 T N -2.493 112.221 114.554 0.267 0.000 2.788 91 T HA 0.117 4.467 4.350 -0.000 0.000 0.287 91 T C 0.956 175.734 174.700 0.129 0.000 1.007 91 T CA -0.193 61.994 62.100 0.145 0.000 1.005 91 T CB 1.509 70.440 68.868 0.104 0.000 1.012 91 T HN 0.684 nan 8.240 nan 0.000 0.530 92 E N 0.565 120.808 120.200 0.071 0.000 2.097 92 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 92 E C 2.274 178.891 176.600 0.029 0.000 1.000 92 E CA 1.448 57.873 56.400 0.041 0.000 0.804 92 E CB -0.541 29.170 29.700 0.019 0.000 0.740 92 E HN 0.818 nan 8.360 nan 0.000 0.454 93 A N 0.579 123.418 122.820 0.032 0.000 1.930 93 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 93 A C 2.040 179.636 177.584 0.020 0.000 1.175 93 A CA 1.402 53.447 52.037 0.014 0.000 0.627 93 A CB -0.410 18.599 19.000 0.015 0.000 0.815 93 A HN 0.303 nan 8.150 nan 0.000 0.443 94 Q N -0.383 119.455 119.800 0.064 0.000 2.050 94 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 94 Q C 2.085 178.042 176.000 -0.071 0.000 0.980 94 Q CA 1.506 57.340 55.803 0.052 0.000 0.840 94 Q CB -0.345 28.545 28.738 0.253 0.000 0.898 94 Q HN 0.678 nan 8.270 nan 0.000 0.424 95 L N 0.240 121.444 121.223 -0.032 0.000 2.046 95 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 95 L C 2.670 179.501 176.870 -0.064 0.000 1.077 95 L CA 1.266 56.052 54.840 -0.090 0.000 0.747 95 L CB -0.479 41.572 42.059 -0.013 0.000 0.896 95 L HN 0.206 nan 8.230 nan 0.000 0.432 96 R N 0.388 120.867 120.500 -0.036 0.000 2.083 96 R HA -0.172 4.168 4.340 -0.000 0.000 0.237 96 R C 2.242 178.539 176.300 -0.004 0.000 1.137 96 R CA 1.741 57.818 56.100 -0.039 0.000 0.951 96 R CB -0.553 29.713 30.300 -0.056 0.000 0.851 96 R HN 0.396 nan 8.270 nan 0.000 0.434 97 G N 0.626 109.436 108.800 0.016 0.000 2.408 97 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 97 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 97 G C 1.463 176.441 174.900 0.130 0.000 1.150 97 G CA 0.728 45.917 45.100 0.148 0.000 0.776 97 G HN 0.293 nan 8.290 nan 0.000 0.542 98 I N 0.246 120.801 120.570 -0.026 0.000 2.252 98 I HA -0.116 4.054 4.170 -0.000 0.000 0.245 98 I C 2.729 178.890 176.117 0.073 0.000 1.102 98 I CA 0.397 61.669 61.300 -0.047 0.000 1.385 98 I CB -0.069 37.800 38.000 -0.219 0.000 1.064 98 I HN 0.020 nan 8.210 nan 0.000 0.414 99 V N 0.851 120.795 119.914 0.051 0.000 2.307 99 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 99 V C 2.647 178.881 176.094 0.233 0.000 1.045 99 V CA 1.985 64.341 62.300 0.093 0.000 1.024 99 V CB -0.977 30.832 31.823 -0.023 0.000 0.651 99 V HN 0.475 nan 8.190 nan 0.000 0.449 100 A N -0.329 122.617 122.820 0.210 0.000 1.873 100 A HA -0.089 4.230 4.320 -0.000 0.000 0.215 100 A C 1.367 179.165 177.584 0.357 0.000 1.186 100 A CA 1.831 54.060 52.037 0.321 0.000 0.616 100 A CB -0.202 18.978 19.000 0.299 0.000 0.823 100 A HN 0.552 nan 8.150 nan 0.000 0.442 101 N N -2.257 116.614 118.700 0.285 0.000 2.747 101 N HA 0.392 5.132 4.740 -0.000 0.000 0.262 101 N C 0.067 175.588 175.510 0.017 0.000 1.261 101 N CA 0.398 53.506 53.050 0.097 0.000 0.809 101 N CB 1.052 39.490 38.487 -0.082 0.000 1.450 101 N HN 0.116 nan 8.380 nan 0.000 0.560 102 A N 2.784 125.654 122.820 0.083 0.000 2.067 102 A HA -0.083 4.236 4.320 -0.000 0.000 0.219 102 A C 1.716 179.352 177.584 0.088 0.000 1.158 102 A CA 1.189 53.298 52.037 0.120 0.000 0.661 102 A CB -0.085 19.058 19.000 0.238 0.000 0.801 102 A HN 0.654 nan 8.150 nan 0.000 0.452 103 K N -0.743 119.671 120.400 0.024 0.000 2.362 103 K HA -0.000 4.320 4.320 -0.000 0.000 0.200 103 K C 1.445 177.995 176.600 -0.084 0.000 1.046 103 K CA 1.002 57.292 56.287 0.004 0.000 0.952 103 K CB -0.108 32.384 32.500 -0.014 0.000 0.753 103 K HN 0.342 nan 8.250 nan 0.000 0.466 104 M N -0.104 119.379 119.600 -0.195 0.000 2.558 104 M HA -0.000 4.480 4.480 -0.000 0.000 0.255 104 M C 1.368 177.555 176.300 -0.189 0.000 1.113 104 M CA 1.308 56.456 55.300 -0.252 0.000 1.097 104 M CB -0.300 31.983 32.600 -0.529 0.000 1.426 104 M HN 0.017 nan 8.290 nan 0.000 0.488 105 T N -0.931 113.471 114.554 -0.254 0.000 3.046 105 T HA 0.180 4.530 4.350 -0.000 0.000 0.242 105 T C 0.084 174.459 174.700 -0.542 0.000 1.018 105 T CA 0.431 62.235 62.100 -0.494 0.000 1.131 105 T CB 0.173 68.524 68.868 -0.862 0.000 0.904 105 T HN 0.144 nan 8.240 nan 0.000 0.459 106 F N 2.323 122.279 119.950 0.010 0.000 2.443 106 F HA 0.410 4.937 4.527 -0.000 0.000 0.369 106 F C 0.176 175.991 175.800 0.026 0.000 1.090 106 F CA -1.301 56.722 58.000 0.038 0.000 1.129 106 F CB 0.717 39.749 39.000 0.054 0.000 1.367 106 F HN -0.022 nan 8.300 nan 0.000 0.465 107 E N 2.157 122.448 120.200 0.152 0.000 2.480 107 E HA 0.279 4.629 4.350 -0.000 0.000 0.258 107 E C 1.269 177.932 176.600 0.105 0.000 0.984 107 E CA 1.006 57.460 56.400 0.089 0.000 0.930 107 E CB 0.457 30.190 29.700 0.055 0.000 0.936 107 E HN 0.944 nan 8.360 nan 0.000 0.466 108 G N 3.384 112.235 108.800 0.084 0.000 2.155 108 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.257 108 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.257 108 G C 0.443 175.412 174.900 0.115 0.000 0.983 108 G CA 0.525 45.675 45.100 0.084 0.000 0.676 108 G HN 0.718 nan 8.290 nan 0.000 0.528 109 T N -0.987 113.654 114.554 0.145 0.000 2.906 109 T HA 0.287 4.637 4.350 -0.000 0.000 0.320 109 T C 1.315 176.129 174.700 0.190 0.000 1.088 109 T CA 0.594 62.791 62.100 0.161 0.000 1.120 109 T CB 0.214 69.192 68.868 0.184 0.000 1.000 109 T HN 0.740 nan 8.240 nan 0.000 0.550 110 F N 3.958 123.919 119.950 0.019 0.000 2.325 110 F HA 0.240 4.767 4.527 -0.000 0.000 0.299 110 F C 1.231 177.046 175.800 0.025 0.000 1.090 110 F CA 0.372 58.380 58.000 0.014 0.000 1.392 110 F CB -0.505 38.497 39.000 0.003 0.000 1.053 110 F HN 0.625 nan 8.300 nan 0.000 0.521 111 M N 3.968 123.552 119.600 -0.026 0.000 2.327 111 M HA 0.114 4.594 4.480 -0.000 0.000 0.353 111 M C -2.250 173.984 176.300 -0.110 0.000 1.539 111 M CA -1.492 53.762 55.300 -0.076 0.000 1.039 111 M CB 0.217 32.872 32.600 0.091 0.000 1.967 111 M HN -0.124 nan 8.290 nan 0.000 0.459 112 P HA 0.223 nan 4.420 nan 0.000 0.276 112 P C -1.494 175.574 177.300 -0.387 0.000 1.244 112 P CA -0.484 62.415 63.100 -0.335 0.000 0.801 112 P CB 0.667 32.065 31.700 -0.504 0.000 1.006 113 A N 1.744 124.416 122.820 -0.246 0.000 2.362 113 A HA 0.318 4.638 4.320 -0.000 0.000 0.276 113 A C 0.387 177.835 177.584 -0.227 0.000 1.153 113 A CA -0.372 51.596 52.037 -0.115 0.000 0.813 113 A CB -0.798 18.215 19.000 0.022 0.000 1.081 113 A HN 0.461 nan 8.150 nan 0.000 0.507 114 F N 0.670 120.687 119.950 0.112 0.000 2.789 114 F HA 0.105 4.632 4.527 -0.000 0.000 0.300 114 F C 0.493 176.430 175.800 0.227 0.000 1.132 114 F CA 0.797 58.870 58.000 0.122 0.000 1.404 114 F CB 0.288 39.340 39.000 0.086 0.000 1.114 114 F HN 0.670 nan 8.300 nan 0.000 0.584 115 Y N 1.448 121.866 120.300 0.196 0.000 2.473 115 Y HA 0.392 4.942 4.550 -0.000 0.000 0.345 115 Y C -0.373 175.613 175.900 0.143 0.000 0.932 115 Y CA -1.223 56.972 58.100 0.159 0.000 1.124 115 Y CB -0.104 38.450 38.460 0.157 0.000 1.162 115 Y HN -0.178 nan 8.280 nan 0.000 0.629 116 K N 0.651 121.084 120.400 0.056 0.000 2.501 116 K HA 0.571 4.891 4.320 -0.000 0.000 0.252 116 K C -0.495 176.190 176.600 0.142 0.000 0.934 116 K CA -0.384 55.938 56.287 0.059 0.000 0.797 116 K CB 1.676 34.258 32.500 0.137 0.000 1.270 116 K HN 0.073 nan 8.250 nan 0.000 0.431 117 V N -1.488 118.438 119.914 0.019 0.000 3.451 117 V HA 0.335 4.455 4.120 -0.000 0.000 0.288 117 V C -0.412 175.673 176.094 -0.015 0.000 1.502 117 V CA 0.352 62.695 62.300 0.071 0.000 1.026 117 V CB 0.110 31.906 31.823 -0.045 0.000 0.840 117 V HN 0.848 nan 8.190 nan 0.000 0.437 118 D N -1.056 119.085 120.400 -0.433 0.000 2.692 118 D HA 0.511 5.151 4.640 -0.000 0.000 0.303 118 D C 0.703 176.414 176.300 -0.983 0.000 1.278 118 D CA 0.002 53.650 54.000 -0.588 0.000 0.852 118 D CB 0.903 41.554 40.800 -0.249 0.000 1.375 118 D HN 1.068 nan 8.370 nan 0.000 0.453 119 G N -0.775 107.659 108.800 -0.610 0.000 2.160 119 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.244 119 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.244 119 G C -0.395 174.240 174.900 -0.440 0.000 1.022 119 G CA 0.218 45.046 45.100 -0.453 0.000 0.741 119 G HN 0.371 nan 8.290 nan 0.000 0.508 120 F N -0.964 118.961 119.950 -0.042 0.000 2.403 120 F HA 0.646 5.173 4.527 -0.000 0.000 0.326 120 F C 0.791 176.571 175.800 -0.033 0.000 1.081 120 F CA -1.415 56.559 58.000 -0.042 0.000 1.041 120 F CB 1.764 40.731 39.000 -0.055 0.000 1.234 120 F HN -0.049 nan 8.300 nan 0.000 0.503 121 V N 1.972 122.000 119.914 0.190 0.000 2.370 121 V HA 0.347 4.467 4.120 -0.000 0.000 0.279 121 V C -0.059 176.078 176.094 0.072 0.000 1.029 121 V CA -1.087 61.268 62.300 0.092 0.000 0.870 121 V CB 0.947 32.808 31.823 0.062 0.000 0.984 121 V HN 0.712 nan 8.190 nan 0.000 0.451 122 R N 2.672 123.203 120.500 0.051 0.000 3.146 122 R HA -0.117 4.223 4.340 -0.000 0.000 0.250 122 R C -2.223 174.090 176.300 0.021 0.000 0.912 122 R CA -0.044 56.073 56.100 0.028 0.000 0.633 122 R CB -1.465 28.843 30.300 0.012 0.000 1.180 122 R HN 0.607 nan 8.270 nan 0.000 0.464 123 P HA 0.026 nan 4.420 nan 0.000 0.265 123 P C 0.482 177.763 177.300 -0.032 0.000 1.193 123 P CA 0.464 63.585 63.100 0.036 0.000 0.765 123 P CB 0.859 32.638 31.700 0.132 0.000 0.823 124 G N 1.283 110.021 108.800 -0.104 0.000 2.441 124 G HA2 0.303 4.263 3.960 -0.000 0.000 0.334 124 G HA3 0.303 4.263 3.960 -0.000 0.000 0.334 124 G C -1.000 173.828 174.900 -0.120 0.000 1.161 124 G CA -0.374 44.660 45.100 -0.111 0.000 0.935 124 G HN 0.437 nan 8.290 nan 0.000 0.488 125 D N 0.409 120.755 120.400 -0.090 0.000 2.441 125 D HA 0.450 5.090 4.640 -0.000 0.000 0.221 125 D C 1.366 177.598 176.300 -0.113 0.000 1.156 125 D CA 1.032 54.984 54.000 -0.080 0.000 0.896 125 D CB 0.065 40.842 40.800 -0.039 0.000 1.028 125 D HN 0.839 nan 8.370 nan 0.000 0.509 126 G N 3.475 112.161 108.800 -0.190 0.000 2.634 126 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.309 126 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.309 126 G C 0.637 175.262 174.900 -0.457 0.000 1.265 126 G CA 0.499 45.421 45.100 -0.298 0.000 0.998 126 G HN 0.512 nan 8.290 nan 0.000 0.551 127 F N 2.144 122.077 119.950 -0.027 0.000 2.639 127 F HA 0.332 4.859 4.527 -0.000 0.000 0.300 127 F C 2.480 178.268 175.800 -0.019 0.000 1.109 127 F CA 0.816 58.800 58.000 -0.026 0.000 1.335 127 F CB 0.724 39.712 39.000 -0.021 0.000 1.014 127 F HN 0.431 nan 8.300 nan 0.000 0.537 128 S N -0.417 115.332 115.700 0.081 0.000 2.447 128 S HA 0.063 4.533 4.470 -0.000 0.000 0.233 128 S C 2.129 176.751 174.600 0.037 0.000 1.006 128 S CA 0.905 59.138 58.200 0.054 0.000 0.957 128 S CB -0.433 62.781 63.200 0.024 0.000 0.773 128 S HN 0.578 nan 8.310 nan 0.000 0.507 129 G N 0.975 109.788 108.800 0.021 0.000 2.184 129 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.264 129 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.264 129 G C 0.069 174.968 174.900 -0.002 0.000 0.975 129 G CA 0.529 45.635 45.100 0.010 0.000 0.642 129 G HN 0.570 nan 8.290 nan 0.000 0.536 130 K N 0.613 121.010 120.400 -0.006 0.000 2.098 130 K HA 0.720 5.040 4.320 -0.000 0.000 0.257 130 K C 0.720 177.310 176.600 -0.017 0.000 0.999 130 K CA 0.018 56.301 56.287 -0.008 0.000 0.924 130 K CB 1.010 33.508 32.500 -0.004 0.000 1.028 130 K HN 0.727 nan 8.250 nan 0.000 0.466 131 A N 0.973 123.787 122.820 -0.011 0.000 2.520 131 A HA 0.365 4.685 4.320 -0.000 0.000 0.245 131 A C 0.553 178.129 177.584 -0.013 0.000 1.072 131 A CA 0.387 52.418 52.037 -0.010 0.000 0.761 131 A CB -0.276 18.723 19.000 -0.003 0.000 1.004 131 A HN 0.642 nan 8.150 nan 0.000 0.499 132 G N 1.059 109.849 108.800 -0.016 0.000 2.368 132 G HA2 0.602 4.562 3.960 -0.000 0.000 0.320 132 G HA3 0.602 4.562 3.960 -0.000 0.000 0.320 132 G C 0.078 174.982 174.900 0.006 0.000 1.158 132 G CA 0.148 45.240 45.100 -0.013 0.000 0.912 132 G HN 1.393 nan 8.290 nan 0.000 0.456 133 A N 2.980 125.803 122.820 0.004 0.000 2.444 133 A HA 0.413 4.733 4.320 -0.000 0.000 0.273 133 A C 0.581 178.174 177.584 0.015 0.000 1.136 133 A CA -0.200 51.842 52.037 0.008 0.000 0.799 133 A CB 0.082 19.083 19.000 0.002 0.000 1.081 133 A HN 0.705 nan 8.150 nan 0.000 0.509 134 E N 3.048 123.261 120.200 0.021 0.000 2.373 134 E HA 0.258 4.608 4.350 -0.000 0.000 0.267 134 E C -1.939 174.658 176.600 -0.006 0.000 1.032 134 E CA -1.282 55.129 56.400 0.018 0.000 0.889 134 E CB 0.381 30.083 29.700 0.004 0.000 0.984 134 E HN 0.567 nan 8.360 nan 0.000 0.425 135 P HA 0.115 nan 4.420 nan 0.000 0.281 135 P C -0.555 176.752 177.300 0.012 0.000 1.252 135 P CA -0.043 63.051 63.100 -0.009 0.000 0.778 135 P CB 0.586 32.267 31.700 -0.032 0.000 0.895 136 L N 1.709 122.962 121.223 0.049 0.000 2.472 136 L HA 0.376 4.716 4.340 -0.000 0.000 0.260 136 L C 1.159 178.038 176.870 0.016 0.000 1.209 136 L CA -0.972 53.891 54.840 0.039 0.000 0.817 136 L CB 0.033 42.132 42.059 0.067 0.000 1.106 136 L HN 0.429 nan 8.230 nan 0.000 0.479 137 A N 2.665 125.486 122.820 0.002 0.000 2.540 137 A HA 0.315 4.635 4.320 -0.000 0.000 0.239 137 A C -2.026 175.564 177.584 0.009 0.000 1.061 137 A CA -0.874 51.165 52.037 0.004 0.000 0.758 137 A CB -0.759 18.247 19.000 0.010 0.000 0.991 137 A HN 0.495 nan 8.150 nan 0.000 0.502 138 P HA 0.160 nan 4.420 nan 0.000 0.272 138 P C 0.755 178.110 177.300 0.093 0.000 1.230 138 P CA -0.288 62.838 63.100 0.042 0.000 0.788 138 P CB 0.591 32.299 31.700 0.013 0.000 0.949 139 I N -0.019 120.617 120.570 0.109 0.000 2.179 139 I HA -0.161 4.009 4.170 -0.000 0.000 0.242 139 I C 1.179 177.425 176.117 0.215 0.000 1.088 139 I CA 1.436 62.821 61.300 0.142 0.000 1.357 139 I CB -0.294 37.796 38.000 0.149 0.000 1.051 139 I HN 0.192 nan 8.210 nan 0.000 0.409 140 L N 1.273 122.669 121.223 0.288 0.000 2.334 140 L HA 0.301 4.641 4.340 -0.000 0.000 0.276 140 L C -0.009 177.015 176.870 0.256 0.000 1.014 140 L CA -0.683 54.288 54.840 0.218 0.000 0.815 140 L CB 1.393 43.552 42.059 0.166 0.000 1.268 140 L HN 0.298 nan 8.230 nan 0.000 0.428 141 N N 1.370 120.171 118.700 0.168 0.000 2.381 141 N HA 0.191 4.931 4.740 -0.000 0.000 0.254 141 N C 0.795 176.346 175.510 0.068 0.000 1.264 141 N CA -0.109 53.057 53.050 0.193 0.000 0.942 141 N CB 1.560 40.119 38.487 0.120 0.000 1.190 141 N HN 0.684 nan 8.380 nan 0.000 0.495 142 A N 0.500 123.336 122.820 0.026 0.000 1.908 142 A HA -0.278 4.041 4.320 -0.000 0.000 0.218 142 A C 2.220 179.708 177.584 -0.160 0.000 1.181 142 A CA 1.818 53.702 52.037 -0.256 0.000 0.627 142 A CB -0.927 17.982 19.000 -0.151 0.000 0.818 142 A HN 0.817 nan 8.150 nan 0.000 0.445 143 Q N -0.281 119.480 119.800 -0.066 0.000 2.167 143 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 143 Q C 2.094 178.061 176.000 -0.055 0.000 0.970 143 Q CA 2.031 57.802 55.803 -0.053 0.000 0.855 143 Q CB -0.420 28.303 28.738 -0.024 0.000 0.911 143 Q HN 0.773 nan 8.270 nan 0.000 0.438 144 Q N -0.526 119.247 119.800 -0.045 0.000 2.084 144 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 144 Q C 2.052 178.006 176.000 -0.078 0.000 0.978 144 Q CA 1.528 57.303 55.803 -0.048 0.000 0.844 144 Q CB -0.116 28.610 28.738 -0.021 0.000 0.898 144 Q HN 0.447 nan 8.270 nan 0.000 0.426 145 I N 0.763 121.269 120.570 -0.106 0.000 2.179 145 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 145 I C 2.160 178.213 176.117 -0.107 0.000 1.088 145 I CA 0.935 62.159 61.300 -0.127 0.000 1.357 145 I CB -0.190 37.691 38.000 -0.198 0.000 1.051 145 I HN 0.163 nan 8.210 nan 0.000 0.409 146 E N 0.717 120.853 120.200 -0.107 0.000 2.153 146 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 146 E C 1.692 178.266 176.600 -0.042 0.000 0.988 146 E CA 1.175 57.531 56.400 -0.074 0.000 0.811 146 E CB -0.340 29.318 29.700 -0.070 0.000 0.746 146 E HN 0.504 nan 8.360 nan 0.000 0.466 147 D N 0.190 120.565 120.400 -0.042 0.000 2.144 147 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 147 D C 2.138 178.436 176.300 -0.003 0.000 0.978 147 D CA 0.543 54.529 54.000 -0.022 0.000 0.833 147 D CB -0.125 40.655 40.800 -0.034 0.000 0.961 147 D HN 0.012 nan 8.370 nan 0.000 0.470 148 V N 0.733 120.628 119.914 -0.031 0.000 2.307 148 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 148 V C 2.675 178.789 176.094 0.034 0.000 1.045 148 V CA 0.945 63.235 62.300 -0.018 0.000 1.024 148 V CB -0.411 31.352 31.823 -0.099 0.000 0.651 148 V HN 0.045 nan 8.190 nan 0.000 0.449 149 V N 0.455 120.366 119.914 -0.005 0.000 2.332 149 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 149 V C 2.720 178.830 176.094 0.026 0.000 1.055 149 V CA 2.139 64.439 62.300 0.000 0.000 1.038 149 V CB -1.151 30.658 31.823 -0.024 0.000 0.651 149 V HN 0.575 nan 8.190 nan 0.000 0.450 150 A N -0.867 121.974 122.820 0.036 0.000 1.972 150 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 150 A C 2.083 179.721 177.584 0.091 0.000 1.169 150 A CA 2.020 54.084 52.037 0.046 0.000 0.635 150 A CB -0.640 18.384 19.000 0.041 0.000 0.810 150 A HN 0.548 nan 8.150 nan 0.000 0.446 151 F N 0.374 120.306 119.950 -0.029 0.000 2.163 151 F HA -0.006 4.521 4.527 0.000 0.000 0.297 151 F C 1.859 177.651 175.800 -0.013 0.000 1.094 151 F CA 1.260 59.245 58.000 -0.024 0.000 1.290 151 F CB -0.314 38.664 39.000 -0.036 0.000 1.017 151 F HN 0.121 nan 8.300 nan 0.000 0.483 152 L N 0.189 121.385 121.223 -0.045 0.000 2.079 152 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 152 L C 2.546 179.337 176.870 -0.132 0.000 1.081 152 L CA 1.388 56.153 54.840 -0.124 0.000 0.752 152 L CB -1.006 41.051 42.059 -0.003 0.000 0.896 152 L HN 0.243 nan 8.230 nan 0.000 0.433 153 V N -3.252 116.614 119.914 -0.079 0.000 2.720 153 V HA -0.187 3.933 4.120 -0.000 0.000 0.256 153 V C 2.381 178.415 176.094 -0.100 0.000 1.082 153 V CA 1.932 64.200 62.300 -0.053 0.000 1.101 153 V CB -1.451 30.361 31.823 -0.019 0.000 0.693 153 V HN 0.623 nan 8.190 nan 0.000 0.479 154 T N -1.536 112.904 114.554 -0.189 0.000 3.088 154 T HA 0.194 4.544 4.350 -0.000 0.000 0.259 154 T C 0.929 175.482 174.700 -0.245 0.000 1.122 154 T CA 0.254 62.232 62.100 -0.205 0.000 1.095 154 T CB -0.716 68.022 68.868 -0.217 0.000 0.930 154 T HN 0.493 nan 8.240 nan 0.000 0.508 155 L N 1.860 122.905 121.223 -0.296 0.000 2.376 155 L HA 0.369 4.708 4.340 -0.000 0.000 0.250 155 L C 0.188 177.000 176.870 -0.096 0.000 1.335 155 L CA 0.007 54.718 54.840 -0.215 0.000 1.214 155 L CB -0.492 41.438 42.059 -0.215 0.000 1.395 155 L HN 0.143 nan 8.230 nan 0.000 0.424 156 K N 2.130 122.481 120.400 -0.081 0.000 2.385 156 K HA 0.807 5.127 4.320 -0.000 0.000 0.248 156 K C -0.755 175.823 176.600 -0.037 0.000 0.955 156 K CA -0.847 55.413 56.287 -0.046 0.000 0.816 156 K CB 2.840 35.315 32.500 -0.042 0.000 1.250 156 K HN 0.241 nan 8.250 nan 0.000 0.434 157 E N 0.000 120.185 120.200 -0.026 0.000 2.725 157 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 157 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 157 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440