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 2yx6_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRVAIPAEDD RGIKSNVSKH FGRSRYFVFV DIEGEDVKNV EVVEVPFXXX DATA SEQUENCE GPGDLPNFIK DHGAKIVLTY GIGRRAIEYF NSLGISVVTG VYGRISDVIK DATA SEQUENCE AFIGGKLKID YDWK 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 0.000 176.342 176.300 0.070 0.000 1.140 1 M CA 0.000 55.343 55.300 0.071 0.000 0.988 1 M CB 0.000 32.655 32.600 0.092 0.000 1.302 2 R N 1.673 122.213 120.500 0.067 0.000 2.532 2 R HA 0.829 5.169 4.340 0.000 0.000 0.297 2 R C -2.258 174.080 176.300 0.064 0.000 0.984 2 R CA -0.542 55.606 56.100 0.080 0.000 0.884 2 R CB 2.453 32.809 30.300 0.094 0.000 1.182 2 R HN 0.649 nan 8.270 nan 0.000 0.442 3 V N 3.162 123.085 119.914 0.015 0.000 2.555 3 V HA 0.752 4.872 4.120 0.000 0.000 0.302 3 V C -0.252 175.794 176.094 -0.079 0.000 1.038 3 V CA -0.877 61.361 62.300 -0.103 0.000 0.887 3 V CB 1.719 33.332 31.823 -0.350 0.000 0.991 3 V HN 0.933 nan 8.190 nan 0.000 0.434 4 A N 5.857 128.600 122.820 -0.129 0.000 2.305 4 A HA 0.914 5.234 4.320 0.000 0.000 0.322 4 A C -0.680 176.827 177.584 -0.128 0.000 1.187 4 A CA -0.479 51.397 52.037 -0.269 0.000 0.825 4 A CB 0.494 19.263 19.000 -0.385 0.000 1.164 4 A HN 0.778 nan 8.150 nan 0.000 0.498 5 I N 3.397 123.907 120.570 -0.100 0.000 2.478 5 I HA 0.350 4.520 4.170 0.000 0.000 0.287 5 I C -2.504 173.546 176.117 -0.111 0.000 1.042 5 I CA -2.321 58.945 61.300 -0.057 0.000 1.067 5 I CB 2.609 40.537 38.000 -0.120 0.000 1.233 5 I HN 0.411 nan 8.210 nan 0.000 0.431 6 P HA 0.196 nan 4.420 nan 0.000 0.276 6 P C -0.695 176.315 177.300 -0.482 0.000 1.243 6 P CA -0.075 62.497 63.100 -0.880 0.000 0.768 6 P CB 1.241 32.621 31.700 -0.534 0.000 0.856 7 A N 3.383 125.914 122.820 -0.481 0.000 2.305 7 A HA 0.296 4.616 4.320 0.000 0.000 0.322 7 A C 1.341 178.811 177.584 -0.190 0.000 1.187 7 A CA -0.614 51.276 52.037 -0.244 0.000 0.825 7 A CB 0.402 19.297 19.000 -0.175 0.000 1.164 7 A HN 0.635 nan 8.150 nan 0.000 0.498 8 E N 1.347 121.468 120.200 -0.132 0.000 2.208 8 E HA -0.065 4.285 4.350 0.000 0.000 0.193 8 E C -0.058 176.507 176.600 -0.058 0.000 0.988 8 E CA 1.303 57.651 56.400 -0.087 0.000 0.828 8 E CB -0.221 29.437 29.700 -0.070 0.000 0.763 8 E HN 0.783 nan 8.360 nan 0.000 0.478 9 D N -0.103 120.245 120.400 -0.087 0.000 2.798 9 D HA 0.005 4.645 4.640 0.000 0.000 0.308 9 D C -0.086 176.039 176.300 -0.292 0.000 1.187 9 D CA -0.342 53.595 54.000 -0.105 0.000 1.033 9 D CB 0.157 40.895 40.800 -0.104 0.000 1.445 9 D HN -0.072 nan 8.370 nan 0.000 0.550 10 D N -0.876 119.251 120.400 -0.455 0.000 2.363 10 D HA -0.063 4.577 4.640 0.000 0.000 0.226 10 D C 1.008 177.008 176.300 -0.500 0.000 1.020 10 D CA 0.031 53.489 54.000 -0.904 0.000 0.892 10 D CB -0.219 40.132 40.800 -0.748 0.000 0.900 10 D HN 0.320 nan 8.370 nan 0.000 0.531 11 R N 0.409 120.731 120.500 -0.296 0.000 2.328 11 R HA 0.119 4.459 4.340 0.000 0.000 0.207 11 R C 1.658 177.861 176.300 -0.161 0.000 1.056 11 R CA 0.477 56.464 56.100 -0.188 0.000 1.016 11 R CB -0.384 29.838 30.300 -0.130 0.000 0.872 11 R HN 0.329 nan 8.270 nan 0.000 0.471 12 G N 1.745 110.432 108.800 -0.189 0.000 2.596 12 G HA2 -0.371 3.589 3.960 0.000 0.000 0.304 12 G HA3 -0.371 3.589 3.960 0.000 0.000 0.304 12 G C 0.772 175.621 174.900 -0.085 0.000 1.189 12 G CA 0.227 45.259 45.100 -0.113 0.000 0.986 12 G HN 0.231 nan 8.290 nan 0.000 0.548 13 I N 1.118 121.653 120.570 -0.059 0.000 2.830 13 I HA -0.045 4.125 4.170 0.000 0.000 0.263 13 I C 2.518 178.603 176.117 -0.052 0.000 1.230 13 I CA 1.633 62.904 61.300 -0.048 0.000 1.480 13 I CB -0.322 37.660 38.000 -0.029 0.000 1.095 13 I HN 0.320 nan 8.210 nan 0.000 0.455 14 K N 0.348 120.712 120.400 -0.059 0.000 2.432 14 K HA 0.044 4.364 4.320 0.000 0.000 0.196 14 K C 1.021 177.579 176.600 -0.070 0.000 1.038 14 K CA 0.037 56.289 56.287 -0.059 0.000 0.986 14 K CB -0.064 32.401 32.500 -0.058 0.000 0.782 14 K HN 0.040 nan 8.250 nan 0.000 0.485 15 S N 0.302 115.949 115.700 -0.087 0.000 2.634 15 S HA 0.204 4.675 4.470 0.000 0.000 0.261 15 S C -0.168 174.382 174.600 -0.082 0.000 1.271 15 S CA -0.778 57.365 58.200 -0.095 0.000 0.985 15 S CB 0.378 63.504 63.200 -0.124 0.000 0.968 15 S HN 0.192 nan 8.310 nan 0.000 0.568 16 N N -0.006 118.645 118.700 -0.081 0.000 2.489 16 N HA 0.362 5.103 4.740 0.000 0.000 0.284 16 N C -1.168 174.289 175.510 -0.087 0.000 1.158 16 N CA -0.698 52.307 53.050 -0.075 0.000 0.965 16 N CB 0.849 39.297 38.487 -0.065 0.000 1.195 16 N HN 0.316 nan 8.380 nan 0.000 0.506 17 V N 1.191 121.059 119.914 -0.076 0.000 2.557 17 V HA -0.025 4.095 4.120 0.000 0.000 0.301 17 V C 0.600 176.647 176.094 -0.078 0.000 1.026 17 V CA -0.240 62.016 62.300 -0.072 0.000 1.137 17 V CB -0.219 31.585 31.823 -0.032 0.000 0.917 17 V HN 0.859 nan 8.190 nan 0.000 0.484 18 S N 5.850 121.497 115.700 -0.088 0.000 2.537 18 S HA 0.141 4.611 4.470 0.000 0.000 0.286 18 S C 0.978 175.574 174.600 -0.006 0.000 1.299 18 S CA -0.540 57.623 58.200 -0.062 0.000 1.067 18 S CB 0.743 63.888 63.200 -0.091 0.000 0.864 18 S HN 0.661 nan 8.310 nan 0.000 0.494 19 K N 1.556 121.929 120.400 -0.046 0.000 2.147 19 K HA -0.058 4.262 4.320 0.000 0.000 0.205 19 K C 0.201 176.766 176.600 -0.058 0.000 1.049 19 K CA 1.229 57.458 56.287 -0.096 0.000 0.936 19 K CB -0.260 32.121 32.500 -0.199 0.000 0.722 19 K HN 0.739 nan 8.250 nan 0.000 0.446 20 H N -0.904 118.245 119.070 0.131 0.000 2.589 20 H HA 0.129 4.686 4.556 0.000 0.000 0.335 20 H C -0.918 174.507 175.328 0.161 0.000 1.019 20 H CA -0.977 55.170 56.048 0.165 0.000 1.213 20 H CB 0.636 30.471 29.762 0.122 0.000 1.472 20 H HN -0.085 nan 8.280 nan 0.000 0.508 21 F N 1.545 121.614 119.950 0.198 0.000 2.418 21 F HA 0.362 4.889 4.527 0.000 0.000 0.341 21 F C 1.339 177.282 175.800 0.238 0.000 1.120 21 F CA 1.555 59.680 58.000 0.208 0.000 1.232 21 F CB 0.714 39.841 39.000 0.212 0.000 1.175 21 F HN 0.811 nan 8.300 nan 0.000 0.569 22 G N 4.898 113.567 108.800 -0.220 0.000 2.399 22 G HA2 -0.286 3.674 3.960 0.000 0.000 0.216 22 G HA3 -0.286 3.674 3.960 0.000 0.000 0.216 22 G C 1.268 176.172 174.900 0.008 0.000 1.096 22 G CA 0.163 45.298 45.100 0.059 0.000 0.650 22 G HN 0.627 nan 8.290 nan 0.000 0.512 23 R N 1.133 121.643 120.500 0.018 0.000 2.240 23 R HA 0.254 4.594 4.340 0.000 0.000 0.203 23 R C 1.433 177.692 176.300 -0.068 0.000 1.011 23 R CA 0.777 56.868 56.100 -0.016 0.000 1.007 23 R CB -0.288 30.012 30.300 0.001 0.000 0.911 23 R HN 0.465 nan 8.270 nan 0.000 0.468 24 S N 1.361 116.975 115.700 -0.143 0.000 2.546 24 S HA 0.019 4.490 4.470 0.000 0.000 0.290 24 S C 0.889 175.366 174.600 -0.204 0.000 1.290 24 S CA -0.048 57.999 58.200 -0.254 0.000 1.069 24 S CB 0.492 63.351 63.200 -0.569 0.000 0.846 24 S HN 0.294 nan 8.310 nan 0.000 0.495 25 R N 2.849 123.230 120.500 -0.199 0.000 2.476 25 R HA 0.210 4.550 4.340 0.000 0.000 0.276 25 R C -0.896 175.078 176.300 -0.544 0.000 0.941 25 R CA 0.113 56.031 56.100 -0.304 0.000 1.088 25 R CB 0.553 30.695 30.300 -0.264 0.000 1.216 25 R HN 0.610 nan 8.270 nan 0.000 0.533 26 Y N -0.670 119.503 120.300 -0.212 0.000 2.492 26 Y HA 0.422 4.973 4.550 0.000 0.000 0.346 26 Y C -0.752 174.961 175.900 -0.312 0.000 0.997 26 Y CA -1.062 56.956 58.100 -0.138 0.000 1.025 26 Y CB 1.766 40.145 38.460 -0.134 0.000 1.263 26 Y HN -0.228 nan 8.280 nan 0.000 0.454 27 F N 1.300 121.303 119.950 0.088 0.000 2.540 27 F HA 0.623 5.150 4.527 0.000 0.000 0.317 27 F C -0.746 174.979 175.800 -0.124 0.000 1.104 27 F CA -1.152 56.788 58.000 -0.101 0.000 0.913 27 F CB 1.803 40.659 39.000 -0.241 0.000 1.170 27 F HN 0.042 nan 8.300 nan 0.000 0.450 28 V N 4.405 124.271 119.914 -0.080 0.000 2.350 28 V HA 0.291 4.411 4.120 0.000 0.000 0.276 28 V C -0.611 175.404 176.094 -0.133 0.000 1.028 28 V CA -0.612 61.667 62.300 -0.035 0.000 0.860 28 V CB 0.412 32.202 31.823 -0.055 0.000 0.990 28 V HN 0.451 nan 8.190 nan 0.000 0.453 29 F N 3.963 123.943 119.950 0.051 0.000 2.420 29 F HA 0.585 5.112 4.527 0.000 0.000 0.342 29 F C 0.167 175.967 175.800 0.001 0.000 1.113 29 F CA -0.686 57.325 58.000 0.019 0.000 1.059 29 F CB 1.775 40.776 39.000 0.001 0.000 1.128 29 F HN 0.164 nan 8.300 nan 0.000 0.475 30 V N 3.265 123.258 119.914 0.132 0.000 2.376 30 V HA 0.232 4.352 4.120 0.000 0.000 0.287 30 V C -0.601 175.534 176.094 0.068 0.000 1.015 30 V CA -1.003 61.336 62.300 0.065 0.000 0.834 30 V CB 1.352 33.171 31.823 -0.006 0.000 1.001 30 V HN 0.582 nan 8.190 nan 0.000 0.428 31 D N 5.416 125.859 120.400 0.072 0.000 2.325 31 D HA 0.421 5.061 4.640 0.000 0.000 0.251 31 D C -0.320 176.018 176.300 0.063 0.000 1.196 31 D CA 0.242 54.280 54.000 0.064 0.000 0.866 31 D CB 1.955 42.786 40.800 0.052 0.000 1.101 31 D HN 0.377 nan 8.370 nan 0.000 0.476 32 I N 2.901 123.517 120.570 0.077 0.000 2.355 32 I HA 0.136 4.306 4.170 0.000 0.000 0.288 32 I C 0.149 176.312 176.117 0.077 0.000 0.999 32 I CA -0.517 60.839 61.300 0.094 0.000 1.163 32 I CB 1.364 39.462 38.000 0.163 0.000 1.316 32 I HN -0.022 nan 8.210 nan 0.000 0.454 33 E N 5.002 125.237 120.200 0.058 0.000 2.218 33 E HA 0.338 4.688 4.350 0.000 0.000 0.263 33 E C 0.373 176.993 176.600 0.034 0.000 0.879 33 E CA -0.455 55.971 56.400 0.043 0.000 0.762 33 E CB 2.047 31.766 29.700 0.033 0.000 1.166 33 E HN 0.856 nan 8.360 nan 0.000 0.415 34 G N 3.620 112.438 108.800 0.029 0.000 2.273 34 G HA2 -0.351 3.609 3.960 0.000 0.000 0.280 34 G HA3 -0.351 3.609 3.960 0.000 0.000 0.280 34 G C 0.375 175.285 174.900 0.017 0.000 1.047 34 G CA 0.639 45.750 45.100 0.018 0.000 0.869 34 G HN 0.671 nan 8.290 nan 0.000 0.502 35 E N -1.244 118.970 120.200 0.024 0.000 2.805 35 E HA -0.193 4.157 4.350 0.000 0.000 0.266 35 E C -0.162 176.459 176.600 0.035 0.000 1.092 35 E CA 1.686 58.100 56.400 0.025 0.000 0.781 35 E CB -1.050 28.647 29.700 -0.006 0.000 1.379 35 E HN 0.768 nan 8.360 nan 0.000 0.433 36 D N 0.154 120.577 120.400 0.039 0.000 2.362 36 D HA 0.297 4.938 4.640 0.000 0.000 0.247 36 D C 0.200 176.529 176.300 0.048 0.000 1.050 36 D CA -0.626 53.397 54.000 0.038 0.000 0.839 36 D CB 2.100 42.916 40.800 0.027 0.000 1.283 36 D HN -0.215 nan 8.370 nan 0.000 0.477 37 V N 3.871 123.814 119.914 0.048 0.000 2.450 37 V HA -0.034 4.086 4.120 0.000 0.000 0.281 37 V C 1.499 177.615 176.094 0.037 0.000 1.019 37 V CA 0.267 62.595 62.300 0.047 0.000 1.062 37 V CB 0.572 32.420 31.823 0.042 0.000 0.979 37 V HN 0.364 nan 8.190 nan 0.000 0.477 38 K N 2.824 123.247 120.400 0.038 0.000 2.242 38 K HA 0.243 4.563 4.320 0.000 0.000 0.200 38 K C 0.387 177.005 176.600 0.030 0.000 1.050 38 K CA 0.537 56.843 56.287 0.031 0.000 0.981 38 K CB 0.158 32.677 32.500 0.031 0.000 0.795 38 K HN 0.613 nan 8.250 nan 0.000 0.477 39 N N -0.562 118.159 118.700 0.036 0.000 2.598 39 N HA 0.164 4.904 4.740 0.000 0.000 0.263 39 N C -1.858 173.681 175.510 0.048 0.000 1.254 39 N CA -0.454 52.618 53.050 0.037 0.000 0.863 39 N CB 2.979 41.487 38.487 0.036 0.000 1.586 39 N HN -0.198 nan 8.380 nan 0.000 0.491 40 V N 1.106 121.049 119.914 0.048 0.000 2.638 40 V HA 0.679 4.799 4.120 0.000 0.000 0.306 40 V C -1.283 174.855 176.094 0.072 0.000 1.052 40 V CA -0.365 61.971 62.300 0.060 0.000 0.885 40 V CB 1.676 33.522 31.823 0.039 0.000 0.999 40 V HN 0.832 nan 8.190 nan 0.000 0.424 41 E N 4.543 124.811 120.200 0.114 0.000 2.343 41 E HA 0.630 4.981 4.350 0.000 0.000 0.278 41 E C -1.874 174.843 176.600 0.195 0.000 0.910 41 E CA -0.843 55.633 56.400 0.127 0.000 0.757 41 E CB 2.360 32.125 29.700 0.109 0.000 1.218 41 E HN 0.591 nan 8.360 nan 0.000 0.435 42 V N 2.564 122.575 119.914 0.161 0.000 2.472 42 V HA 0.692 4.813 4.120 0.000 0.000 0.290 42 V C -0.584 175.662 176.094 0.253 0.000 1.037 42 V CA -0.284 62.140 62.300 0.207 0.000 0.908 42 V CB 1.366 33.263 31.823 0.123 0.000 0.985 42 V HN 0.693 nan 8.190 nan 0.000 0.454 43 V N 3.241 123.362 119.914 0.344 0.000 2.789 43 V HA 0.679 4.799 4.120 0.000 0.000 0.311 43 V C -0.539 175.721 176.094 0.277 0.000 1.073 43 V CA -0.724 61.751 62.300 0.292 0.000 0.921 43 V CB 1.748 33.693 31.823 0.203 0.000 1.009 43 V HN 1.000 nan 8.190 nan 0.000 0.426 44 E N 2.754 123.005 120.200 0.086 0.000 2.259 44 E HA 0.487 4.837 4.350 0.000 0.000 0.281 44 E C -0.608 175.783 176.600 -0.349 0.000 1.027 44 E CA -0.734 55.497 56.400 -0.282 0.000 0.838 44 E CB 1.804 31.320 29.700 -0.306 0.000 1.066 44 E HN 0.789 nan 8.360 nan 0.000 0.401 45 V N 7.749 127.307 119.914 -0.594 0.000 2.434 45 V HA 0.016 4.137 4.120 0.000 0.000 0.281 45 V C -1.518 174.088 176.094 -0.813 0.000 1.005 45 V CA -0.721 60.953 62.300 -1.044 0.000 1.089 45 V CB 0.348 31.675 31.823 -0.827 0.000 0.978 45 V HN 0.735 nan 8.190 nan 0.000 0.474 46 P HA 0.132 nan 4.420 nan 0.000 0.258 46 P C -0.216 176.969 177.300 -0.191 0.000 1.403 46 P CA 0.149 63.016 63.100 -0.388 0.000 0.826 46 P CB -0.057 31.540 31.700 -0.172 0.000 1.414 52 P HA 0.145 nan 4.420 nan 0.000 0.251 52 P C 1.179 178.618 177.300 0.232 0.000 1.251 52 P CA 1.043 64.245 63.100 0.169 0.000 0.763 52 P CB 0.271 32.085 31.700 0.190 0.000 1.067 53 G N -0.921 107.905 108.800 0.045 0.000 2.944 53 G HA2 -0.019 3.941 3.960 0.000 0.000 0.223 53 G HA3 -0.019 3.941 3.960 0.000 0.000 0.223 53 G C 0.870 175.712 174.900 -0.097 0.000 1.071 53 G CA -0.061 44.982 45.100 -0.095 0.000 0.806 53 G HN 0.029 nan 8.290 nan 0.000 0.538 54 D N 1.429 121.757 120.400 -0.120 0.000 2.137 54 D HA -0.138 4.502 4.640 0.000 0.000 0.189 54 D C 2.521 178.867 176.300 0.077 0.000 0.998 54 D CA 0.837 54.695 54.000 -0.236 0.000 0.839 54 D CB -0.231 40.276 40.800 -0.487 0.000 0.962 54 D HN 0.236 nan 8.370 nan 0.000 0.446 55 L N 0.506 121.858 121.223 0.215 0.000 2.056 55 L HA -0.097 4.243 4.340 0.000 0.000 0.207 55 L C -0.614 176.469 176.870 0.354 0.000 1.078 55 L CA 0.978 56.069 54.840 0.418 0.000 0.749 55 L CB -1.399 40.894 42.059 0.390 0.000 0.901 55 L HN 0.112 nan 8.230 nan 0.000 0.433 56 P HA -0.143 nan 4.420 nan 0.000 0.215 56 P C 0.949 178.269 177.300 0.033 0.000 1.157 56 P CA 1.416 64.270 63.100 -0.410 0.000 0.868 56 P CB -0.146 31.095 31.700 -0.764 0.000 0.788 57 N N -0.805 117.926 118.700 0.052 0.000 2.120 57 N HA -0.144 4.596 4.740 0.000 0.000 0.188 57 N C 1.593 177.236 175.510 0.222 0.000 1.024 57 N CA 0.783 53.887 53.050 0.089 0.000 0.852 57 N CB -1.218 37.288 38.487 0.032 0.000 1.003 57 N HN 0.142 nan 8.380 nan 0.000 0.424 58 F N 1.140 121.235 119.950 0.241 0.000 2.120 58 F HA -0.139 4.388 4.527 0.000 0.000 0.300 58 F C 2.029 178.021 175.800 0.320 0.000 1.095 58 F CA 1.243 59.441 58.000 0.330 0.000 1.249 58 F CB -0.119 39.115 39.000 0.390 0.000 0.995 58 F HN -0.052 nan 8.300 nan 0.000 0.480 59 I N 0.287 120.990 120.570 0.221 0.000 2.277 59 I HA -0.224 3.946 4.170 0.000 0.000 0.243 59 I C 2.487 178.720 176.117 0.192 0.000 1.094 59 I CA 1.141 62.561 61.300 0.200 0.000 1.393 59 I CB -0.537 37.676 38.000 0.355 0.000 1.078 59 I HN 0.051 nan 8.210 nan 0.000 0.417 60 K N 0.829 121.349 120.400 0.201 0.000 2.074 60 K HA -0.253 4.067 4.320 0.000 0.000 0.209 60 K C 1.137 177.747 176.600 0.017 0.000 1.048 60 K CA 2.053 58.412 56.287 0.120 0.000 0.926 60 K CB -0.117 32.446 32.500 0.105 0.000 0.713 60 K HN 0.254 nan 8.250 nan 0.000 0.444 61 D N -0.481 119.899 120.400 -0.033 0.000 2.363 61 D HA -0.052 4.588 4.640 0.000 0.000 0.226 61 D C 0.587 176.651 176.300 -0.393 0.000 1.020 61 D CA 0.765 54.669 54.000 -0.160 0.000 0.892 61 D CB 0.024 40.748 40.800 -0.127 0.000 0.900 61 D HN 0.411 nan 8.370 nan 0.000 0.531 62 H N -1.063 117.817 119.070 -0.317 0.000 2.549 62 H HA 0.315 4.871 4.556 0.000 0.000 0.279 62 H C 1.470 176.586 175.328 -0.353 0.000 1.018 62 H CA 0.455 56.203 56.048 -0.500 0.000 1.175 62 H CB 0.782 29.902 29.762 -1.070 0.000 1.485 62 H HN 0.124 nan 8.280 nan 0.000 0.543 63 G N 0.132 108.878 108.800 -0.091 0.000 2.157 63 G HA2 -0.264 3.696 3.960 0.000 0.000 0.248 63 G HA3 -0.264 3.696 3.960 0.000 0.000 0.248 63 G C 0.448 175.373 174.900 0.043 0.000 0.979 63 G CA 0.066 45.145 45.100 -0.036 0.000 0.650 63 G HN 0.634 nan 8.290 nan 0.000 0.529 64 A N -0.055 122.838 122.820 0.122 0.000 2.450 64 A HA 0.664 4.984 4.320 0.000 0.000 0.255 64 A C 1.306 178.947 177.584 0.094 0.000 1.096 64 A CA 0.619 52.757 52.037 0.168 0.000 0.778 64 A CB 0.451 19.616 19.000 0.276 0.000 1.031 64 A HN 0.191 nan 8.150 nan 0.000 0.494 65 K N 1.615 122.051 120.400 0.060 0.000 2.348 65 K HA 0.305 4.625 4.320 0.000 0.000 0.194 65 K C -0.140 176.465 176.600 0.009 0.000 1.052 65 K CA 0.766 57.079 56.287 0.043 0.000 1.004 65 K CB 0.240 32.769 32.500 0.048 0.000 0.873 65 K HN 0.732 nan 8.250 nan 0.000 0.523 66 I N 0.772 121.326 120.570 -0.027 0.000 2.730 66 I HA 0.230 4.400 4.170 0.000 0.000 0.298 66 I C -0.969 175.047 176.117 -0.168 0.000 1.089 66 I CA -1.163 60.087 61.300 -0.084 0.000 1.041 66 I CB 2.753 40.729 38.000 -0.040 0.000 1.235 66 I HN -0.395 nan 8.210 nan 0.000 0.423 67 V N 5.905 125.671 119.914 -0.247 0.000 2.487 67 V HA 0.422 4.542 4.120 0.000 0.000 0.298 67 V C -0.722 175.243 176.094 -0.214 0.000 1.028 67 V CA -0.636 61.500 62.300 -0.274 0.000 0.860 67 V CB 1.856 33.367 31.823 -0.519 0.000 0.991 67 V HN 0.312 nan 8.190 nan 0.000 0.427 68 L N 4.453 125.578 121.223 -0.163 0.000 2.262 68 L HA 0.736 5.076 4.340 0.000 0.000 0.288 68 L C 0.268 177.095 176.870 -0.072 0.000 1.035 68 L CA 0.798 55.558 54.840 -0.134 0.000 0.820 68 L CB 1.210 43.167 42.059 -0.170 0.000 1.204 68 L HN 0.858 nan 8.230 nan 0.000 0.424 69 T N 1.325 115.824 114.554 -0.092 0.000 2.716 69 T HA 0.373 4.723 4.350 0.000 0.000 0.286 69 T C -0.119 174.518 174.700 -0.104 0.000 1.052 69 T CA -0.016 62.058 62.100 -0.043 0.000 1.024 69 T CB 0.901 69.771 68.868 0.004 0.000 1.349 69 T HN 0.393 nan 8.240 nan 0.000 0.525 70 Y N 0.525 120.686 120.300 -0.231 0.000 2.543 70 Y HA 0.653 5.203 4.550 0.000 0.000 0.249 70 Y C 0.984 176.451 175.900 -0.721 0.000 1.081 70 Y CA 0.989 58.873 58.100 -0.360 0.000 1.336 70 Y CB -0.219 38.132 38.460 -0.181 0.000 1.208 70 Y HN 0.700 nan 8.280 nan 0.000 0.502 71 G N 1.104 109.665 108.800 -0.398 0.000 2.417 71 G HA2 0.563 4.523 3.960 0.000 0.000 0.334 71 G HA3 0.563 4.523 3.960 0.000 0.000 0.334 71 G C -1.740 173.072 174.900 -0.147 0.000 1.150 71 G CA -0.496 44.277 45.100 -0.545 0.000 0.923 71 G HN 0.429 nan 8.290 nan 0.000 0.485 72 I N 0.161 120.699 120.570 -0.053 0.000 2.800 72 I HA 0.528 4.698 4.170 0.000 0.000 0.294 72 I C 0.223 176.455 176.117 0.192 0.000 1.538 72 I CA -0.850 60.514 61.300 0.107 0.000 1.010 72 I CB 1.660 39.592 38.000 -0.113 0.000 1.381 72 I HN 0.811 nan 8.210 nan 0.000 0.462 73 G N 4.344 113.267 108.800 0.206 0.000 2.527 73 G HA2 0.183 4.143 3.960 0.000 0.000 0.248 73 G HA3 0.183 4.143 3.960 0.000 0.000 0.248 73 G C 0.440 175.401 174.900 0.102 0.000 1.231 73 G CA -0.345 44.854 45.100 0.166 0.000 0.838 73 G HN 0.905 nan 8.290 nan 0.000 0.570 74 R N 0.341 120.885 120.500 0.073 0.000 2.115 74 R HA -0.066 4.274 4.340 0.000 0.000 0.230 74 R C 2.465 178.741 176.300 -0.041 0.000 1.111 74 R CA 0.955 57.075 56.100 0.033 0.000 0.976 74 R CB -0.065 30.249 30.300 0.023 0.000 0.870 74 R HN 0.480 nan 8.270 nan 0.000 0.445 75 R N 0.620 121.070 120.500 -0.084 0.000 2.081 75 R HA -0.018 4.322 4.340 0.000 0.000 0.235 75 R C 1.924 178.057 176.300 -0.277 0.000 1.131 75 R CA 1.933 57.883 56.100 -0.250 0.000 0.960 75 R CB -0.701 29.468 30.300 -0.218 0.000 0.856 75 R HN 0.311 nan 8.270 nan 0.000 0.436 76 A N 0.407 123.180 122.820 -0.078 0.000 1.902 76 A HA -0.096 4.225 4.320 0.000 0.000 0.217 76 A C 2.288 179.908 177.584 0.059 0.000 1.181 76 A CA 1.677 53.696 52.037 -0.032 0.000 0.623 76 A CB -0.632 18.409 19.000 0.069 0.000 0.818 76 A HN 0.365 nan 8.150 nan 0.000 0.443 77 I N -0.282 120.343 120.570 0.092 0.000 2.208 77 I HA -0.308 3.862 4.170 0.000 0.000 0.245 77 I C 2.497 178.678 176.117 0.106 0.000 1.097 77 I CA 1.798 63.179 61.300 0.136 0.000 1.363 77 I CB -0.553 37.489 38.000 0.070 0.000 1.051 77 I HN 0.433 nan 8.210 nan 0.000 0.413 78 E N 0.099 120.297 120.200 -0.004 0.000 2.023 78 E HA -0.247 4.103 4.350 0.000 0.000 0.196 78 E C 2.260 178.908 176.600 0.080 0.000 1.003 78 E CA 1.655 58.042 56.400 -0.023 0.000 0.809 78 E CB -0.247 29.349 29.700 -0.174 0.000 0.755 78 E HN 0.424 nan 8.360 nan 0.000 0.449 79 Y N -0.349 119.936 120.300 -0.025 0.000 2.224 79 Y HA -0.173 4.378 4.550 0.000 0.000 0.289 79 Y C 2.104 177.963 175.900 -0.069 0.000 1.146 79 Y CA 0.553 58.604 58.100 -0.082 0.000 1.182 79 Y CB -0.733 37.627 38.460 -0.166 0.000 0.983 79 Y HN 0.044 nan 8.280 nan 0.000 0.524 80 F N 0.701 120.742 119.950 0.152 0.000 2.069 80 F HA -0.252 4.275 4.527 0.000 0.000 0.298 80 F C 2.145 177.983 175.800 0.064 0.000 1.113 80 F CA 1.509 59.555 58.000 0.076 0.000 1.214 80 F CB -0.941 38.061 39.000 0.003 0.000 0.978 80 F HN 0.063 nan 8.300 nan 0.000 0.474 81 N N -0.093 118.759 118.700 0.254 0.000 2.069 81 N HA -0.155 4.585 4.740 0.000 0.000 0.191 81 N C 1.972 177.559 175.510 0.128 0.000 1.031 81 N CA 1.617 54.761 53.050 0.156 0.000 0.852 81 N CB -0.911 37.643 38.487 0.111 0.000 1.018 81 N HN 0.118 nan 8.380 nan 0.000 0.423 82 S N 0.817 116.598 115.700 0.135 0.000 2.420 82 S HA -0.025 4.445 4.470 0.000 0.000 0.237 82 S C 1.799 176.449 174.600 0.083 0.000 1.023 82 S CA 0.650 58.914 58.200 0.107 0.000 0.991 82 S CB -0.158 63.120 63.200 0.130 0.000 0.792 82 S HN 0.303 nan 8.310 nan 0.000 0.488 83 L N 0.424 121.709 121.223 0.103 0.000 2.591 83 L HA 0.210 4.550 4.340 0.000 0.000 0.228 83 L C 1.516 178.444 176.870 0.097 0.000 1.133 83 L CA 0.309 55.202 54.840 0.088 0.000 0.880 83 L CB -0.381 41.742 42.059 0.108 0.000 1.033 83 L HN 0.484 nan 8.230 nan 0.000 0.450 84 G N 1.123 109.983 108.800 0.101 0.000 2.149 84 G HA2 -0.254 3.706 3.960 0.000 0.000 0.235 84 G HA3 -0.254 3.706 3.960 0.000 0.000 0.235 84 G C -0.060 174.895 174.900 0.091 0.000 1.018 84 G CA -0.200 44.949 45.100 0.082 0.000 0.728 84 G HN 0.283 nan 8.290 nan 0.000 0.508 85 I N 1.316 121.965 120.570 0.131 0.000 2.474 85 I HA 0.559 4.730 4.170 0.000 0.000 0.294 85 I C 0.591 176.743 176.117 0.057 0.000 1.005 85 I CA -0.697 60.667 61.300 0.106 0.000 1.113 85 I CB 2.158 40.270 38.000 0.185 0.000 1.289 85 I HN 0.291 nan 8.210 nan 0.000 0.436 86 S N 5.053 120.745 115.700 -0.014 0.000 2.593 86 S HA 0.828 5.299 4.470 0.000 0.000 0.297 86 S C -0.691 173.835 174.600 -0.125 0.000 1.112 86 S CA -0.702 57.481 58.200 -0.029 0.000 1.043 86 S CB 2.143 65.346 63.200 0.005 0.000 1.054 86 S HN 0.297 nan 8.310 nan 0.000 0.516 87 V N 1.696 121.536 119.914 -0.124 0.000 2.735 87 V HA 0.567 4.687 4.120 0.000 0.000 0.310 87 V C -0.665 175.364 176.094 -0.107 0.000 1.061 87 V CA -0.758 61.420 62.300 -0.203 0.000 0.913 87 V CB 1.904 33.571 31.823 -0.261 0.000 1.005 87 V HN 0.853 nan 8.190 nan 0.000 0.428 88 V N 3.419 123.265 119.914 -0.114 0.000 2.459 88 V HA 0.647 4.767 4.120 0.000 0.000 0.295 88 V C 0.384 176.400 176.094 -0.130 0.000 1.029 88 V CA -0.271 61.995 62.300 -0.057 0.000 0.874 88 V CB 2.021 33.840 31.823 -0.006 0.000 0.985 88 V HN 1.087 nan 8.190 nan 0.000 0.438 89 T N 0.489 114.960 114.554 -0.139 0.000 2.949 89 T HA 0.693 5.043 4.350 0.000 0.000 0.287 89 T C 0.959 175.419 174.700 -0.401 0.000 1.034 89 T CA 0.112 61.972 62.100 -0.399 0.000 1.018 89 T CB 1.651 70.248 68.868 -0.451 0.000 1.135 89 T HN 1.798 nan 8.240 nan 0.000 0.532 90 G N -0.215 108.071 108.800 -0.858 0.000 2.162 90 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 90 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 90 G C 0.070 175.011 174.900 0.068 0.000 0.976 90 G CA 0.024 44.887 45.100 -0.396 0.000 0.655 90 G HN 1.189 nan 8.290 nan 0.000 0.533 91 V N 1.362 121.291 119.914 0.025 0.000 2.508 91 V HA 0.581 4.701 4.120 0.000 0.000 0.281 91 V C 0.292 176.516 176.094 0.217 0.000 1.041 91 V CA 0.240 62.572 62.300 0.052 0.000 1.016 91 V CB -0.034 31.771 31.823 -0.030 0.000 0.984 91 V HN 0.635 nan 8.190 nan 0.000 0.478 92 Y N 2.299 122.641 120.300 0.070 0.000 2.609 92 Y HA 0.991 5.541 4.550 0.000 0.000 0.342 92 Y C 0.194 176.063 175.900 -0.051 0.000 1.058 92 Y CA -0.445 57.639 58.100 -0.026 0.000 1.055 92 Y CB 1.778 40.189 38.460 -0.082 0.000 1.292 92 Y HN 1.093 nan 8.280 nan 0.000 0.476 93 G N 0.996 109.846 108.800 0.082 0.000 2.409 93 G HA2 -0.048 3.912 3.960 0.000 0.000 0.421 93 G HA3 -0.048 3.912 3.960 0.000 0.000 0.421 93 G C -1.601 173.280 174.900 -0.032 0.000 1.259 93 G CA -0.787 44.328 45.100 0.026 0.000 1.011 93 G HN 0.966 nan 8.290 nan 0.000 0.497 94 R N 0.016 120.494 120.500 -0.037 0.000 2.389 94 R HA 0.467 4.807 4.340 0.000 0.000 0.295 94 R C 1.753 178.019 176.300 -0.056 0.000 1.075 94 R CA -0.330 55.743 56.100 -0.045 0.000 1.005 94 R CB 0.100 30.378 30.300 -0.035 0.000 0.987 94 R HN 0.459 nan 8.270 nan 0.000 0.452 95 I N 2.524 123.058 120.570 -0.061 0.000 2.208 95 I HA -0.365 3.806 4.170 0.000 0.000 0.245 95 I C 2.246 178.332 176.117 -0.051 0.000 1.097 95 I CA 1.869 63.130 61.300 -0.065 0.000 1.363 95 I CB -0.333 37.622 38.000 -0.075 0.000 1.051 95 I HN 0.773 nan 8.210 nan 0.000 0.413 96 S N 0.391 116.067 115.700 -0.041 0.000 2.368 96 S HA -0.221 4.250 4.470 0.000 0.000 0.225 96 S C 1.626 176.213 174.600 -0.022 0.000 1.030 96 S CA 1.475 59.659 58.200 -0.026 0.000 0.999 96 S CB -0.491 62.696 63.200 -0.023 0.000 0.844 96 S HN 0.372 nan 8.310 nan 0.000 0.459 97 D N 1.574 121.956 120.400 -0.031 0.000 2.117 97 D HA -0.030 4.610 4.640 0.000 0.000 0.197 97 D C 2.165 178.444 176.300 -0.034 0.000 0.987 97 D CA 1.112 55.093 54.000 -0.033 0.000 0.829 97 D CB -0.668 40.106 40.800 -0.044 0.000 0.961 97 D HN 0.346 nan 8.370 nan 0.000 0.460 98 V N 1.584 121.469 119.914 -0.049 0.000 2.343 98 V HA -0.222 3.898 4.120 0.000 0.000 0.247 98 V C 2.439 178.545 176.094 0.020 0.000 1.051 98 V CA 0.934 63.211 62.300 -0.039 0.000 1.036 98 V CB -0.294 31.486 31.823 -0.071 0.000 0.654 98 V HN 0.166 nan 8.190 nan 0.000 0.451 99 I N 1.219 121.794 120.570 0.008 0.000 2.151 99 I HA -0.282 3.888 4.170 0.000 0.000 0.243 99 I C 2.526 178.704 176.117 0.102 0.000 1.080 99 I CA 2.425 63.754 61.300 0.048 0.000 1.339 99 I CB -1.346 36.665 38.000 0.019 0.000 1.039 99 I HN 0.551 nan 8.210 nan 0.000 0.409 100 K N 1.386 121.818 120.400 0.054 0.000 2.228 100 K HA 0.084 4.404 4.320 0.000 0.000 0.202 100 K C 2.062 178.690 176.600 0.045 0.000 1.051 100 K CA 1.198 57.514 56.287 0.048 0.000 0.960 100 K CB -0.338 32.175 32.500 0.022 0.000 0.743 100 K HN 0.137 nan 8.250 nan 0.000 0.458 101 A N 0.842 123.687 122.820 0.042 0.000 2.014 101 A HA -0.018 4.302 4.320 0.000 0.000 0.218 101 A C 1.894 179.511 177.584 0.056 0.000 1.163 101 A CA 0.682 52.733 52.037 0.023 0.000 0.652 101 A CB -0.666 18.328 19.000 -0.009 0.000 0.808 101 A HN 0.464 nan 8.150 nan 0.000 0.449 102 F N 0.408 120.335 119.950 -0.039 0.000 2.084 102 F HA -0.109 4.418 4.527 0.000 0.000 0.296 102 F C 1.886 177.676 175.800 -0.017 0.000 1.111 102 F CA 1.701 59.684 58.000 -0.029 0.000 1.224 102 F CB -0.276 38.707 39.000 -0.028 0.000 0.991 102 F HN 0.156 nan 8.300 nan 0.000 0.471 103 I N 0.416 121.022 120.570 0.060 0.000 2.208 103 I HA -0.238 3.932 4.170 0.000 0.000 0.245 103 I C 2.451 178.517 176.117 -0.086 0.000 1.097 103 I CA 1.730 63.013 61.300 -0.029 0.000 1.363 103 I CB -1.011 37.027 38.000 0.065 0.000 1.051 103 I HN 0.288 nan 8.210 nan 0.000 0.413 104 G N -0.735 108.034 108.800 -0.051 0.000 2.882 104 G HA2 0.203 4.164 3.960 0.000 0.000 0.206 104 G HA3 0.203 4.164 3.960 0.000 0.000 0.206 104 G C 1.325 176.174 174.900 -0.085 0.000 1.155 104 G CA 0.639 45.705 45.100 -0.055 0.000 0.800 104 G HN 0.643 nan 8.290 nan 0.000 0.524 105 G N 0.921 109.630 108.800 -0.152 0.000 4.754 105 G HA2 -0.359 3.601 3.960 0.000 0.000 0.222 105 G HA3 -0.359 3.601 3.960 0.000 0.000 0.222 105 G C 0.776 175.616 174.900 -0.100 0.000 1.377 105 G CA 0.329 45.333 45.100 -0.159 0.000 0.942 105 G HN 0.629 nan 8.290 nan 0.000 0.671 106 K N 2.240 122.608 120.400 -0.054 0.000 1.826 106 K HA 0.273 4.593 4.320 0.000 0.000 0.214 106 K C 0.511 177.098 176.600 -0.022 0.000 1.139 106 K CA -0.032 56.239 56.287 -0.026 0.000 1.311 106 K CB -0.561 31.927 32.500 -0.020 0.000 1.014 106 K HN 0.427 nan 8.250 nan 0.000 0.272 107 L N 2.432 123.649 121.223 -0.009 0.000 2.426 107 L HA 0.087 4.427 4.340 0.000 0.000 0.271 107 L C 0.784 177.619 176.870 -0.057 0.000 1.169 107 L CA -0.318 54.511 54.840 -0.017 0.000 0.836 107 L CB 0.438 42.515 42.059 0.029 0.000 1.112 107 L HN 0.263 nan 8.230 nan 0.000 0.465 108 K N 4.501 124.814 120.400 -0.145 0.000 2.263 108 K HA 0.408 4.728 4.320 0.000 0.000 0.282 108 K C -0.564 175.907 176.600 -0.215 0.000 1.089 108 K CA -0.347 55.823 56.287 -0.195 0.000 0.907 108 K CB 0.860 33.164 32.500 -0.325 0.000 1.148 108 K HN 0.338 nan 8.250 nan 0.000 0.470 109 I N 2.046 122.528 120.570 -0.147 0.000 2.412 109 I HA 0.189 4.359 4.170 0.000 0.000 0.296 109 I C -0.068 175.938 176.117 -0.185 0.000 0.987 109 I CA -0.823 60.392 61.300 -0.141 0.000 1.180 109 I CB 1.652 39.534 38.000 -0.196 0.000 1.340 109 I HN 0.401 nan 8.210 nan 0.000 0.455 110 D N 4.443 124.918 120.400 0.125 0.000 2.412 110 D HA 0.270 4.910 4.640 0.000 0.000 0.224 110 D C 0.463 176.869 176.300 0.175 0.000 1.093 110 D CA -0.191 53.855 54.000 0.077 0.000 0.850 110 D CB 0.695 41.604 40.800 0.181 0.000 1.046 110 D HN 0.257 nan 8.370 nan 0.000 0.507 111 Y N 0.659 121.081 120.300 0.203 0.000 2.509 111 Y HA 0.027 4.578 4.550 0.000 0.000 0.293 111 Y C 0.733 176.667 175.900 0.056 0.000 1.133 111 Y CA 0.333 58.529 58.100 0.160 0.000 1.283 111 Y CB 0.139 38.653 38.460 0.090 0.000 1.001 111 Y HN 0.340 nan 8.280 nan 0.000 0.555 112 D N -0.240 120.263 120.400 0.171 0.000 3.133 112 D HA 0.008 4.648 4.640 0.000 0.000 0.288 112 D C 1.030 177.314 176.300 -0.027 0.000 1.346 112 D CA -0.134 53.866 54.000 0.000 0.000 0.934 112 D CB -0.724 40.093 40.800 0.028 0.000 1.042 112 D HN 0.544 nan 8.370 nan 0.000 0.506 113 W N 0.063 121.323 121.300 -0.067 0.000 2.762 113 W HA 0.205 4.865 4.660 0.001 0.000 0.265 113 W C 0.445 176.895 176.519 -0.116 0.000 1.263 113 W CA -0.406 56.839 57.345 -0.168 0.000 1.411 113 W CB -0.269 28.798 29.460 -0.655 0.000 1.065 113 W HN -0.187 nan 8.180 nan 0.000 0.609 114 K N 0.000 119.661 120.400 -1.231 0.000 2.780 114 K HA 0.000 4.320 4.320 0.000 0.000 0.191 114 K CA 0.000 55.666 56.287 -1.035 0.000 0.838 114 K CB 0.000 31.932 32.500 -0.946 0.000 1.064 114 K HN 0.000 nan 8.250 nan 0.000 0.543