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 3p3i_1_A DATA FIRST_RESID 2 DATA SEQUENCE KDGMRVGERF THDFVVPPHK TVRHLYPESP EFAEAPEVFA TGFMVGLMEW DATA SEQUENCE ACVRAMAPYL EPGEGSLGTA ICVTHTAATP PGLTVTVTAE LRSVEGRRLS DATA SEQUENCE WRVSAHDGVD EIGSGTHERA VIHLEKFNAK VRQKT 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.632 176.600 0.053 0.000 0.988 2 K CA 0.000 56.302 56.287 0.026 0.000 0.838 2 K CB 0.000 32.516 32.500 0.027 0.000 1.064 3 D N -0.857 119.583 120.400 0.068 0.000 10.093 3 D HA 0.343 4.930 4.640 -0.088 0.000 0.316 3 D C 0.771 177.215 176.300 0.240 0.000 2.832 3 D CA 1.252 55.322 54.000 0.116 0.000 2.528 3 D CB -1.081 39.777 40.800 0.096 0.000 1.079 3 D HN 1.750 nan 8.370 nan 0.000 0.829 4 G N 0.355 109.253 108.800 0.164 0.000 2.557 4 G HA2 0.670 4.577 3.960 -0.088 0.000 0.292 4 G HA3 0.670 4.577 3.960 -0.088 0.000 0.292 4 G C 0.735 175.591 174.900 -0.073 0.000 1.237 4 G CA -0.375 44.780 45.100 0.092 0.000 0.978 4 G HN 0.985 nan 8.290 nan 0.000 0.498 5 M N 0.128 119.478 119.600 -0.417 0.000 2.250 5 M HA 0.297 4.724 4.480 -0.088 0.000 0.344 5 M C 0.520 176.637 176.300 -0.305 0.000 1.150 5 M CA -0.268 54.636 55.300 -0.660 0.000 1.147 5 M CB 1.312 33.471 32.600 -0.735 0.000 1.498 5 M HN 0.616 nan 8.290 nan 0.000 0.461 6 R N 1.306 121.669 120.500 -0.228 0.000 2.294 6 R HA 0.557 4.843 4.340 -0.088 0.000 0.319 6 R C -1.315 174.895 176.300 -0.149 0.000 0.984 6 R CA -0.751 55.270 56.100 -0.131 0.000 0.861 6 R CB 0.595 30.864 30.300 -0.052 0.000 1.104 6 R HN 0.479 nan 8.270 nan 0.000 0.451 7 V N 3.954 123.781 119.914 -0.146 0.000 2.763 7 V HA 0.224 4.290 4.120 -0.088 0.000 0.306 7 V C 1.521 177.557 176.094 -0.097 0.000 1.059 7 V CA 1.614 63.821 62.300 -0.156 0.000 1.138 7 V CB 0.929 32.671 31.823 -0.135 0.000 0.940 7 V HN 1.144 nan 8.190 nan 0.000 0.489 8 G N 3.499 112.245 108.800 -0.089 0.000 2.176 8 G HA2 -0.250 3.656 3.960 -0.088 0.000 0.253 8 G HA3 -0.250 3.656 3.960 -0.088 0.000 0.253 8 G C 0.152 175.053 174.900 0.002 0.000 0.979 8 G CA 0.301 45.380 45.100 -0.034 0.000 0.641 8 G HN 0.816 nan 8.290 nan 0.000 0.530 9 E N 0.702 120.902 120.200 0.001 0.000 2.316 9 E HA 0.525 4.822 4.350 -0.088 0.000 0.275 9 E C 0.671 177.349 176.600 0.129 0.000 1.029 9 E CA -0.567 55.867 56.400 0.057 0.000 0.871 9 E CB 0.330 30.061 29.700 0.052 0.000 1.022 9 E HN 0.400 nan 8.360 nan 0.000 0.418 10 R N 3.526 124.110 120.500 0.141 0.000 2.297 10 R HA 0.333 4.620 4.340 -0.088 0.000 0.308 10 R C -0.978 175.478 176.300 0.259 0.000 1.029 10 R CA -0.523 55.682 56.100 0.176 0.000 0.929 10 R CB 0.785 31.146 30.300 0.102 0.000 1.046 10 R HN 0.417 nan 8.270 nan 0.000 0.461 11 F N 1.660 121.684 119.950 0.123 0.000 2.532 11 F HA 0.435 4.916 4.527 -0.077 0.000 0.321 11 F C -0.535 175.301 175.800 0.060 0.000 1.089 11 F CA -0.572 57.486 58.000 0.096 0.000 0.926 11 F CB 1.968 41.041 39.000 0.121 0.000 1.168 11 F HN 0.500 nan 8.300 nan 0.000 0.459 12 T N 1.666 115.619 114.554 -1.001 0.000 2.829 12 T HA 0.439 4.736 4.350 -0.088 0.000 0.280 12 T C -1.505 172.576 174.700 -1.031 0.000 0.999 12 T CA -0.533 61.109 62.100 -0.764 0.000 0.983 12 T CB 1.263 69.906 68.868 -0.374 0.000 0.968 12 T HN 0.817 nan 8.240 nan 0.000 0.446 13 H N 1.297 119.971 119.070 -0.659 0.000 2.727 13 H HA 0.484 4.996 4.556 -0.074 0.000 0.330 13 H C -1.318 173.819 175.328 -0.318 0.000 0.986 13 H CA -0.602 55.148 56.048 -0.497 0.000 1.251 13 H CB 0.925 30.436 29.762 -0.419 0.000 1.493 13 H HN 0.597 nan 8.280 nan 0.000 0.515 14 D N 4.766 124.796 120.400 -0.618 0.000 2.168 14 D HA 0.211 4.798 4.640 -0.088 0.000 0.246 14 D C -0.998 175.018 176.300 -0.473 0.000 1.050 14 D CA -0.149 53.594 54.000 -0.429 0.000 0.857 14 D CB 1.616 42.245 40.800 -0.286 0.000 1.169 14 D HN 0.371 nan 8.370 nan 0.000 0.453 15 F N 2.119 121.783 119.950 -0.477 0.000 2.617 15 F HA 0.238 4.726 4.527 -0.066 0.000 0.325 15 F C -1.271 174.349 175.800 -0.300 0.000 1.179 15 F CA -0.787 56.972 58.000 -0.402 0.000 0.965 15 F CB 1.149 39.924 39.000 -0.374 0.000 1.232 15 F HN 0.024 nan 8.300 nan 0.000 0.461 16 V N 6.710 126.142 119.914 -0.803 0.000 2.439 16 V HA 0.160 4.227 4.120 -0.088 0.000 0.271 16 V C 0.035 175.502 176.094 -1.044 0.000 1.040 16 V CA -0.527 61.352 62.300 -0.702 0.000 1.002 16 V CB 0.853 32.402 31.823 -0.457 0.000 1.000 16 V HN 0.538 nan 8.190 nan 0.000 0.477 17 V N 9.574 129.038 119.914 -0.751 0.000 2.446 17 V HA 0.178 4.245 4.120 -0.088 0.000 0.276 17 V C -1.653 174.170 176.094 -0.453 0.000 1.030 17 V CA -0.949 60.965 62.300 -0.643 0.000 1.033 17 V CB 0.720 32.248 31.823 -0.492 0.000 0.993 17 V HN 0.779 nan 8.190 nan 0.000 0.477 18 P HA 0.387 nan 4.420 nan 0.000 0.281 18 P C -2.362 174.748 177.300 -0.316 0.000 1.281 18 P CA -2.153 60.730 63.100 -0.361 0.000 0.811 18 P CB 0.485 31.893 31.700 -0.487 0.000 1.154 19 P HA -0.090 nan 4.420 nan 0.000 0.223 19 P C 0.624 177.722 177.300 -0.337 0.000 1.151 19 P CA 1.459 64.471 63.100 -0.147 0.000 0.787 19 P CB -0.635 31.046 31.700 -0.031 0.000 0.788 20 H N -2.640 116.167 119.070 -0.438 0.000 2.610 20 H HA 0.314 4.819 4.556 -0.084 0.000 0.302 20 H C 0.571 175.545 175.328 -0.590 0.000 1.063 20 H CA -0.106 55.433 56.048 -0.849 0.000 1.159 20 H CB -0.242 29.286 29.762 -0.390 0.000 1.427 20 H HN -0.181 nan 8.280 nan 0.000 0.553 21 K N 1.343 121.426 120.400 -0.527 0.000 2.758 21 K HA 0.108 4.375 4.320 -0.088 0.000 0.208 21 K C 0.210 176.844 176.600 0.057 0.000 1.091 21 K CA 0.139 56.111 56.287 -0.524 0.000 1.059 21 K CB 0.654 32.925 32.500 -0.382 0.000 0.801 21 K HN 0.581 nan 8.250 nan 0.000 0.470 22 T N -3.027 111.641 114.554 0.189 0.000 2.816 22 T HA 0.177 4.473 4.350 -0.088 0.000 0.282 22 T C 1.826 176.744 174.700 0.363 0.000 0.993 22 T CA -0.608 61.676 62.100 0.308 0.000 0.994 22 T CB 1.127 70.187 68.868 0.320 0.000 1.025 22 T HN -0.150 nan 8.240 nan 0.000 0.529 23 V N 1.922 121.931 119.914 0.158 0.000 2.252 23 V HA -0.315 3.752 4.120 -0.088 0.000 0.255 23 V C 2.913 179.024 176.094 0.028 0.000 1.071 23 V CA 2.527 64.796 62.300 -0.051 0.000 1.050 23 V CB -1.147 30.548 31.823 -0.214 0.000 0.654 23 V HN 0.870 nan 8.190 nan 0.000 0.448 24 R N -1.047 119.530 120.500 0.128 0.000 2.189 24 R HA -0.057 4.230 4.340 -0.088 0.000 0.218 24 R C 2.108 178.458 176.300 0.083 0.000 1.074 24 R CA 1.219 57.392 56.100 0.122 0.000 0.991 24 R CB -0.347 29.968 30.300 0.025 0.000 0.883 24 R HN 0.660 nan 8.270 nan 0.000 0.457 25 H N -0.437 118.773 119.070 0.233 0.000 2.535 25 H HA 0.014 4.520 4.556 -0.084 0.000 0.273 25 H C 1.538 177.052 175.328 0.309 0.000 0.983 25 H CA 0.411 56.622 56.048 0.271 0.000 1.238 25 H CB 0.251 30.186 29.762 0.288 0.000 1.412 25 H HN 0.008 nan 8.280 nan 0.000 0.562 26 L N -0.563 120.868 121.223 0.346 0.000 2.044 26 L HA -0.068 4.219 4.340 -0.088 0.000 0.205 26 L C -0.160 176.607 176.870 -0.171 0.000 1.075 26 L CA 1.619 56.427 54.840 -0.054 0.000 0.747 26 L CB 0.054 41.983 42.059 -0.216 0.000 0.903 26 L HN 0.167 nan 8.230 nan 0.000 0.435 27 Y N -0.928 119.460 120.300 0.147 0.000 2.787 27 Y HA 0.323 4.820 4.550 -0.089 0.000 0.352 27 Y C -1.780 174.210 175.900 0.151 0.000 1.027 27 Y CA -1.980 56.217 58.100 0.162 0.000 1.219 27 Y CB 0.626 39.227 38.460 0.234 0.000 1.110 27 Y HN 0.084 nan 8.280 nan 0.000 0.614 28 P HA -0.133 nan 4.420 nan 0.000 0.225 28 P C 0.665 178.025 177.300 0.101 0.000 1.148 28 P CA 1.263 64.418 63.100 0.093 0.000 0.779 28 P CB 0.423 32.148 31.700 0.043 0.000 0.780 29 E N -1.019 119.265 120.200 0.139 0.000 2.478 29 E HA -0.016 4.281 4.350 -0.088 0.000 0.198 29 E C 0.643 177.277 176.600 0.057 0.000 1.046 29 E CA 0.412 56.872 56.400 0.101 0.000 0.870 29 E CB -0.447 29.334 29.700 0.134 0.000 0.818 29 E HN 0.041 nan 8.360 nan 0.000 0.527 30 S N 0.904 116.647 115.700 0.071 0.000 2.423 30 S HA 0.210 4.627 4.470 -0.088 0.000 0.317 30 S C -1.942 172.625 174.600 -0.054 0.000 1.065 30 S CA -1.824 56.328 58.200 -0.081 0.000 1.111 30 S CB 0.656 63.689 63.200 -0.278 0.000 0.968 30 S HN -0.156 nan 8.310 nan 0.000 0.474 31 P HA 0.023 nan 4.420 nan 0.000 0.221 31 P C 0.588 177.861 177.300 -0.045 0.000 1.150 31 P CA 0.759 63.838 63.100 -0.035 0.000 0.800 31 P CB 0.171 31.847 31.700 -0.040 0.000 0.787 32 E N -1.745 118.369 120.200 -0.143 0.000 2.418 32 E HA -0.027 4.270 4.350 -0.088 0.000 0.197 32 E C 0.784 177.373 176.600 -0.019 0.000 1.026 32 E CA 0.612 56.929 56.400 -0.138 0.000 0.862 32 E CB -0.587 28.968 29.700 -0.241 0.000 0.799 32 E HN 0.236 nan 8.360 nan 0.000 0.518 33 F N -0.406 119.548 119.950 0.007 0.000 2.727 33 F HA 0.363 4.839 4.527 -0.085 0.000 0.302 33 F C 1.860 177.674 175.800 0.024 0.000 1.097 33 F CA -0.529 57.483 58.000 0.020 0.000 1.330 33 F CB -0.535 38.489 39.000 0.039 0.000 1.084 33 F HN 0.000 nan 8.300 nan 0.000 0.578 34 A N 0.662 123.589 122.820 0.178 0.000 2.024 34 A HA -0.210 4.057 4.320 -0.088 0.000 0.220 34 A C 1.902 179.543 177.584 0.094 0.000 1.164 34 A CA 1.955 54.058 52.037 0.110 0.000 0.643 34 A CB -0.655 18.384 19.000 0.064 0.000 0.806 34 A HN 0.537 nan 8.150 nan 0.000 0.451 35 E N -0.235 120.025 120.200 0.099 0.000 2.481 35 E HA 0.519 4.815 4.350 -0.088 0.000 0.198 35 E C 0.629 177.272 176.600 0.072 0.000 1.027 35 E CA 0.115 56.559 56.400 0.073 0.000 0.900 35 E CB -0.159 29.577 29.700 0.060 0.000 0.993 35 E HN 0.441 nan 8.360 nan 0.000 0.482 36 A N 2.948 125.821 122.820 0.089 0.000 2.511 36 A HA 0.212 4.479 4.320 -0.088 0.000 0.242 36 A C -2.071 175.539 177.584 0.043 0.000 1.069 36 A CA -1.094 50.974 52.037 0.052 0.000 0.763 36 A CB -0.252 18.752 19.000 0.007 0.000 1.001 36 A HN 0.020 nan 8.150 nan 0.000 0.498 37 P HA 0.056 nan 4.420 nan 0.000 0.268 37 P C -0.228 177.102 177.300 0.050 0.000 1.208 37 P CA 0.016 63.136 63.100 0.033 0.000 0.777 37 P CB 0.413 32.123 31.700 0.017 0.000 0.875 38 E N 1.410 121.645 120.200 0.059 0.000 1.972 38 E HA 0.167 4.464 4.350 -0.088 0.000 0.292 38 E C -0.075 176.573 176.600 0.080 0.000 1.193 38 E CA 0.023 56.472 56.400 0.082 0.000 1.228 38 E CB -0.339 29.407 29.700 0.078 0.000 1.167 38 E HN 0.225 nan 8.360 nan 0.000 0.479 39 V N -1.459 118.513 119.914 0.097 0.000 3.040 39 V HA 0.474 4.541 4.120 -0.088 0.000 0.312 39 V C -0.085 176.140 176.094 0.218 0.000 1.115 39 V CA -1.383 60.994 62.300 0.127 0.000 0.998 39 V CB 1.626 33.499 31.823 0.083 0.000 1.042 39 V HN 0.156 nan 8.190 nan 0.000 0.433 40 F N 3.198 123.202 119.950 0.089 0.000 2.569 40 F HA 0.528 5.020 4.527 -0.058 0.000 0.395 40 F C 0.909 176.853 175.800 0.240 0.000 1.028 40 F CA 0.215 58.304 58.000 0.148 0.000 1.158 40 F CB -0.184 38.904 39.000 0.147 0.000 1.023 40 F HN 1.002 nan 8.300 nan 0.000 0.547 41 A N 5.198 127.998 122.820 -0.035 0.000 2.425 41 A HA 0.246 4.513 4.320 -0.088 0.000 0.249 41 A C 1.360 178.809 177.584 -0.224 0.000 1.084 41 A CA 0.209 52.217 52.037 -0.048 0.000 0.781 41 A CB 0.093 19.113 19.000 0.034 0.000 1.019 41 A HN 0.916 nan 8.150 nan 0.000 0.490 42 T N 2.677 117.200 114.554 -0.053 0.000 2.699 42 T HA -0.169 4.128 4.350 -0.088 0.000 0.268 42 T C 2.054 176.606 174.700 -0.247 0.000 1.036 42 T CA 2.276 64.295 62.100 -0.135 0.000 1.147 42 T CB -0.408 68.501 68.868 0.069 0.000 0.862 42 T HN 0.931 nan 8.240 nan 0.000 0.446 43 G N 0.210 108.869 108.800 -0.234 0.000 2.422 43 G HA2 -0.138 3.769 3.960 -0.088 0.000 0.218 43 G HA3 -0.138 3.769 3.960 -0.088 0.000 0.218 43 G C 1.212 175.906 174.900 -0.344 0.000 1.146 43 G CA 0.332 45.265 45.100 -0.278 0.000 0.769 43 G HN 0.432 nan 8.290 nan 0.000 0.547 44 F N 0.026 119.772 119.950 -0.339 0.000 2.259 44 F HA 0.215 4.692 4.527 -0.083 0.000 0.298 44 F C 2.650 178.171 175.800 -0.466 0.000 1.088 44 F CA 0.915 58.676 58.000 -0.398 0.000 1.358 44 F CB -0.257 38.449 39.000 -0.489 0.000 1.040 44 F HN 0.089 nan 8.300 nan 0.000 0.505 45 M N -0.615 118.678 119.600 -0.511 0.000 2.132 45 M HA -0.161 4.266 4.480 -0.088 0.000 0.263 45 M C 2.007 178.234 176.300 -0.121 0.000 1.065 45 M CA 1.397 56.552 55.300 -0.242 0.000 1.122 45 M CB -0.206 32.163 32.600 -0.384 0.000 1.365 45 M HN -0.017 nan 8.290 nan 0.000 0.411 46 V N 0.540 120.346 119.914 -0.180 0.000 2.287 46 V HA -0.237 3.830 4.120 -0.088 0.000 0.248 46 V C 2.593 178.605 176.094 -0.137 0.000 1.053 46 V CA 2.228 64.433 62.300 -0.159 0.000 1.027 46 V CB -1.680 30.053 31.823 -0.149 0.000 0.646 46 V HN 0.734 nan 8.190 nan 0.000 0.447 47 G N -0.653 108.095 108.800 -0.086 0.000 2.432 47 G HA2 -0.244 3.662 3.960 -0.088 0.000 0.219 47 G HA3 -0.244 3.662 3.960 -0.088 0.000 0.219 47 G C 1.554 176.482 174.900 0.045 0.000 1.135 47 G CA 1.026 46.106 45.100 -0.035 0.000 0.767 47 G HN 0.438 nan 8.290 nan 0.000 0.550 48 L N 0.086 121.370 121.223 0.102 0.000 2.109 48 L HA 0.218 4.505 4.340 -0.088 0.000 0.207 48 L C 2.823 179.721 176.870 0.047 0.000 1.086 48 L CA 1.384 56.328 54.840 0.173 0.000 0.760 48 L CB -0.267 41.934 42.059 0.238 0.000 0.910 48 L HN 0.221 nan 8.230 nan 0.000 0.437 49 M N -1.207 118.371 119.600 -0.037 0.000 2.132 49 M HA -0.170 4.257 4.480 -0.088 0.000 0.263 49 M C 2.073 178.238 176.300 -0.225 0.000 1.065 49 M CA 1.545 56.769 55.300 -0.127 0.000 1.122 49 M CB -0.364 32.142 32.600 -0.158 0.000 1.365 49 M HN 0.220 nan 8.290 nan 0.000 0.411 50 E N -0.441 119.595 120.200 -0.274 0.000 2.058 50 E HA -0.255 4.042 4.350 -0.088 0.000 0.194 50 E C 1.778 178.335 176.600 -0.071 0.000 0.997 50 E CA 1.332 57.596 56.400 -0.228 0.000 0.801 50 E CB -0.307 29.292 29.700 -0.167 0.000 0.746 50 E HN 0.589 nan 8.360 nan 0.000 0.450 51 W N 1.676 122.814 121.300 -0.271 0.000 2.338 51 W HA -0.160 4.453 4.660 -0.078 0.000 0.304 51 W C 2.336 178.605 176.519 -0.415 0.000 1.212 51 W CA 1.754 58.906 57.345 -0.321 0.000 1.264 51 W CB -0.805 28.435 29.460 -0.367 0.000 1.142 51 W HN 0.027 nan 8.180 nan 0.000 0.512 52 A N -0.207 122.421 122.820 -0.320 0.000 1.883 52 A HA -0.258 4.009 4.320 -0.088 0.000 0.217 52 A C 2.203 179.704 177.584 -0.138 0.000 1.186 52 A CA 2.271 54.149 52.037 -0.266 0.000 0.624 52 A CB -1.441 17.471 19.000 -0.146 0.000 0.822 52 A HN 0.339 nan 8.150 nan 0.000 0.444 53 C N -1.415 117.671 119.300 -0.356 0.000 2.440 53 C HA -0.010 4.397 4.460 -0.088 0.000 0.278 53 C C 2.704 177.455 174.990 -0.399 0.000 1.295 53 C CA 0.771 59.330 59.018 -0.764 0.000 1.738 53 C CB -1.270 25.795 27.740 -1.125 0.000 1.987 53 C HN 0.449 nan 8.230 nan 0.000 0.492 54 V N 1.075 120.888 119.914 -0.169 0.000 2.343 54 V HA -0.232 3.835 4.120 -0.088 0.000 0.247 54 V C 2.648 178.727 176.094 -0.024 0.000 1.051 54 V CA 1.871 64.144 62.300 -0.045 0.000 1.036 54 V CB -0.640 31.191 31.823 0.013 0.000 0.654 54 V HN 0.508 nan 8.190 nan 0.000 0.451 55 R N -0.011 120.481 120.500 -0.013 0.000 2.091 55 R HA -0.149 4.138 4.340 -0.088 0.000 0.238 55 R C 2.419 178.563 176.300 -0.260 0.000 1.136 55 R CA 1.531 57.600 56.100 -0.051 0.000 0.959 55 R CB -0.601 29.727 30.300 0.047 0.000 0.856 55 R HN 0.546 nan 8.270 nan 0.000 0.437 56 A N 1.641 124.198 122.820 -0.438 0.000 1.930 56 A HA -0.151 4.116 4.320 -0.088 0.000 0.217 56 A C 2.159 179.760 177.584 0.028 0.000 1.175 56 A CA 1.562 53.329 52.037 -0.451 0.000 0.627 56 A CB -0.401 18.400 19.000 -0.332 0.000 0.815 56 A HN 0.344 nan 8.150 nan 0.000 0.443 57 M N -1.721 117.940 119.600 0.102 0.000 2.541 57 M HA 0.339 4.766 4.480 -0.088 0.000 0.252 57 M C 2.021 178.459 176.300 0.230 0.000 1.125 57 M CA 0.869 56.319 55.300 0.248 0.000 1.091 57 M CB -0.401 32.340 32.600 0.236 0.000 1.420 57 M HN 0.217 nan 8.290 nan 0.000 0.486 58 A N 2.760 125.640 122.820 0.100 0.000 1.883 58 A HA -0.080 4.187 4.320 -0.088 0.000 0.217 58 A C 0.071 177.666 177.584 0.018 0.000 1.186 58 A CA 1.598 53.664 52.037 0.048 0.000 0.624 58 A CB -2.025 16.983 19.000 0.015 0.000 0.822 58 A HN 0.458 nan 8.150 nan 0.000 0.444 59 P HA -0.115 nan 4.420 nan 0.000 0.226 59 P C 0.457 177.605 177.300 -0.253 0.000 1.153 59 P CA 0.984 63.965 63.100 -0.198 0.000 0.777 59 P CB -0.223 31.267 31.700 -0.351 0.000 0.794 60 Y N -0.959 119.338 120.300 -0.005 0.000 2.500 60 Y HA 0.124 4.620 4.550 -0.090 0.000 0.270 60 Y C 1.217 177.120 175.900 0.005 0.000 1.134 60 Y CA -0.416 57.685 58.100 0.002 0.000 1.293 60 Y CB -0.284 38.182 38.460 0.009 0.000 1.063 60 Y HN -0.170 nan 8.280 nan 0.000 0.534 61 L N 0.935 122.235 121.223 0.128 0.000 2.371 61 L HA 0.152 4.439 4.340 -0.088 0.000 0.272 61 L C 0.424 177.319 176.870 0.041 0.000 1.124 61 L CA -0.616 54.271 54.840 0.077 0.000 0.816 61 L CB 0.393 42.485 42.059 0.055 0.000 1.129 61 L HN 0.033 nan 8.230 nan 0.000 0.448 62 E N 2.766 122.990 120.200 0.040 0.000 2.371 62 E HA 0.251 4.548 4.350 -0.088 0.000 0.257 62 E C -2.181 174.429 176.600 0.017 0.000 1.134 62 E CA -1.847 54.572 56.400 0.031 0.000 0.919 62 E CB 0.103 29.830 29.700 0.045 0.000 1.025 62 E HN 0.307 nan 8.360 nan 0.000 0.438 63 P HA -0.017 nan 4.420 nan 0.000 0.262 63 P C 0.611 177.901 177.300 -0.017 0.000 1.182 63 P CA 1.218 64.319 63.100 0.001 0.000 0.761 63 P CB 0.256 31.965 31.700 0.016 0.000 0.795 64 G N 1.780 110.532 108.800 -0.081 0.000 2.199 64 G HA2 -0.228 3.679 3.960 -0.088 0.000 0.254 64 G HA3 -0.228 3.679 3.960 -0.088 0.000 0.254 64 G C 0.058 174.771 174.900 -0.311 0.000 0.982 64 G CA -0.271 44.684 45.100 -0.241 0.000 0.632 64 G HN 0.552 nan 8.290 nan 0.000 0.529 65 E N 0.168 120.290 120.200 -0.130 0.000 2.277 65 E HA 0.584 4.880 4.350 -0.088 0.000 0.274 65 E C 0.682 177.242 176.600 -0.067 0.000 1.022 65 E CA 0.094 56.447 56.400 -0.080 0.000 0.853 65 E CB 1.538 31.236 29.700 -0.004 0.000 1.086 65 E HN 0.484 nan 8.360 nan 0.000 0.397 66 G N 0.366 109.128 108.800 -0.064 0.000 2.911 66 G HA2 0.567 4.474 3.960 -0.088 0.000 0.299 66 G HA3 0.567 4.474 3.960 -0.088 0.000 0.299 66 G C -1.148 173.713 174.900 -0.066 0.000 1.283 66 G CA -0.362 44.703 45.100 -0.059 0.000 0.805 66 G HN 0.527 nan 8.290 nan 0.000 0.548 67 S N -1.356 114.295 115.700 -0.081 0.000 2.607 67 S HA 0.810 5.227 4.470 -0.088 0.000 0.273 67 S C -1.689 172.836 174.600 -0.124 0.000 1.148 67 S CA -0.755 57.391 58.200 -0.091 0.000 0.833 67 S CB 2.028 65.213 63.200 -0.025 0.000 1.130 67 S HN 0.667 nan 8.310 nan 0.000 0.470 68 L N 1.110 122.253 121.223 -0.134 0.000 2.388 68 L HA 0.686 4.973 4.340 -0.088 0.000 0.264 68 L C 0.643 177.489 176.870 -0.039 0.000 0.998 68 L CA -0.261 54.511 54.840 -0.113 0.000 0.817 68 L CB 1.655 43.590 42.059 -0.207 0.000 1.338 68 L HN 1.167 nan 8.230 nan 0.000 0.414 69 G N -0.141 108.678 108.800 0.030 0.000 2.349 69 G HA2 0.402 4.309 3.960 -0.088 0.000 0.281 69 G HA3 0.402 4.309 3.960 -0.088 0.000 0.281 69 G C 0.695 175.633 174.900 0.063 0.000 1.182 69 G CA 0.273 45.447 45.100 0.122 0.000 0.899 69 G HN 0.769 nan 8.290 nan 0.000 0.455 70 T N -1.249 113.308 114.554 0.005 0.000 3.001 70 T HA 0.593 4.890 4.350 -0.088 0.000 0.251 70 T C 0.698 175.420 174.700 0.037 0.000 1.040 70 T CA 0.632 62.740 62.100 0.014 0.000 0.985 70 T CB 0.472 69.333 68.868 -0.011 0.000 1.011 70 T HN 1.336 nan 8.240 nan 0.000 0.509 71 A N 0.376 123.231 122.820 0.059 0.000 2.594 71 A HA 0.764 5.031 4.320 -0.088 0.000 0.296 71 A C -2.031 175.680 177.584 0.211 0.000 1.061 71 A CA -0.876 51.218 52.037 0.095 0.000 0.689 71 A CB 1.298 20.330 19.000 0.054 0.000 1.280 71 A HN 0.478 nan 8.150 nan 0.000 0.406 72 I N 0.474 121.143 120.570 0.164 0.000 2.656 72 I HA 0.682 4.799 4.170 -0.088 0.000 0.292 72 I C -1.336 174.836 176.117 0.092 0.000 1.144 72 I CA -0.132 61.269 61.300 0.168 0.000 1.038 72 I CB 1.972 40.026 38.000 0.090 0.000 1.244 72 I HN 0.945 nan 8.210 nan 0.000 0.420 73 C N 8.755 128.108 119.300 0.088 0.000 2.949 73 C HA 0.810 5.217 4.460 -0.088 0.000 0.306 73 C C -1.057 173.968 174.990 0.057 0.000 1.045 73 C CA -0.202 58.854 59.018 0.062 0.000 1.414 73 C CB -0.504 27.272 27.740 0.061 0.000 1.854 73 C HN 0.695 nan 8.230 nan 0.000 0.487 74 V N 3.120 123.059 119.914 0.043 0.000 3.078 74 V HA 0.889 4.956 4.120 -0.088 0.000 0.311 74 V C 0.079 176.202 176.094 0.048 0.000 1.138 74 V CA -0.301 62.024 62.300 0.042 0.000 1.007 74 V CB 1.555 33.391 31.823 0.021 0.000 1.045 74 V HN 0.725 nan 8.190 nan 0.000 0.432 75 T N -0.736 113.855 114.554 0.062 0.000 2.874 75 T HA 0.511 4.808 4.350 -0.088 0.000 0.281 75 T C -0.264 174.519 174.700 0.139 0.000 0.994 75 T CA -0.180 61.971 62.100 0.085 0.000 1.015 75 T CB 0.856 69.770 68.868 0.075 0.000 1.028 75 T HN 1.139 nan 8.240 nan 0.000 0.523 76 H N 0.650 119.733 119.070 0.021 0.000 2.761 76 H HA 0.317 4.818 4.556 -0.092 0.000 0.263 76 H C 0.455 175.796 175.328 0.021 0.000 1.292 76 H CA -0.617 55.445 56.048 0.024 0.000 1.540 76 H CB 0.571 30.340 29.762 0.012 0.000 1.569 76 H HN 0.902 nan 8.280 nan 0.000 0.510 77 T N 0.575 115.199 114.554 0.116 0.000 3.069 77 T HA 0.507 4.804 4.350 -0.088 0.000 0.252 77 T C 0.526 175.216 174.700 -0.016 0.000 1.053 77 T CA 0.115 62.231 62.100 0.027 0.000 0.964 77 T CB 0.626 69.521 68.868 0.044 0.000 1.005 77 T HN 0.417 nan 8.240 nan 0.000 0.532 78 A N 0.443 123.245 122.820 -0.030 0.000 2.574 78 A HA 0.857 5.124 4.320 -0.088 0.000 0.297 78 A C -0.777 176.761 177.584 -0.075 0.000 1.062 78 A CA -0.734 51.272 52.037 -0.052 0.000 0.686 78 A CB 1.077 20.061 19.000 -0.027 0.000 1.285 78 A HN 0.623 nan 8.150 nan 0.000 0.403 79 A N 0.638 123.414 122.820 -0.074 0.000 2.303 79 A HA 0.830 5.097 4.320 -0.088 0.000 0.317 79 A C -0.025 177.576 177.584 0.028 0.000 1.149 79 A CA -0.342 51.670 52.037 -0.042 0.000 0.822 79 A CB 0.626 19.589 19.000 -0.062 0.000 1.131 79 A HN 0.952 nan 8.150 nan 0.000 0.493 80 T N 4.410 119.026 114.554 0.102 0.000 2.815 80 T HA 0.572 4.869 4.350 -0.088 0.000 0.289 80 T C -2.732 172.004 174.700 0.061 0.000 1.000 80 T CA -0.886 61.255 62.100 0.068 0.000 0.958 80 T CB 1.464 70.377 68.868 0.075 0.000 0.944 80 T HN 0.565 nan 8.240 nan 0.000 0.442 81 P HA 0.353 nan 4.420 nan 0.000 0.274 81 P C -2.795 174.479 177.300 -0.044 0.000 1.246 81 P CA -1.911 61.189 63.100 -0.001 0.000 0.795 81 P CB -0.427 31.264 31.700 -0.014 0.000 1.006 82 P HA 0.081 nan 4.420 nan 0.000 0.267 82 P C 1.070 178.299 177.300 -0.119 0.000 1.200 82 P CA 1.294 64.329 63.100 -0.108 0.000 0.772 82 P CB -0.140 31.508 31.700 -0.086 0.000 0.855 83 G N 0.134 108.834 108.800 -0.167 0.000 2.308 83 G HA2 -0.205 3.702 3.960 -0.088 0.000 0.221 83 G HA3 -0.205 3.702 3.960 -0.088 0.000 0.221 83 G C -0.261 174.543 174.900 -0.160 0.000 1.032 83 G CA -0.394 44.616 45.100 -0.149 0.000 0.623 83 G HN 0.447 nan 8.290 nan 0.000 0.506 84 L N 2.076 123.203 121.223 -0.159 0.000 2.436 84 L HA 0.576 4.863 4.340 -0.088 0.000 0.265 84 L C 0.864 177.609 176.870 -0.209 0.000 1.168 84 L CA 0.435 55.184 54.840 -0.152 0.000 0.815 84 L CB 1.066 43.051 42.059 -0.122 0.000 1.109 84 L HN 0.128 nan 8.230 nan 0.000 0.462 85 T N 1.665 116.115 114.554 -0.174 0.000 2.733 85 T HA 0.401 4.698 4.350 -0.088 0.000 0.294 85 T C -0.214 174.394 174.700 -0.153 0.000 0.956 85 T CA -0.439 61.542 62.100 -0.199 0.000 0.987 85 T CB 0.796 69.566 68.868 -0.163 0.000 0.920 85 T HN 0.219 nan 8.240 nan 0.000 0.470 86 V N 4.864 124.670 119.914 -0.180 0.000 2.408 86 V HA 0.244 4.311 4.120 -0.088 0.000 0.267 86 V C 0.708 176.760 176.094 -0.071 0.000 1.047 86 V CA -0.344 61.894 62.300 -0.104 0.000 0.937 86 V CB 1.007 32.747 31.823 -0.139 0.000 0.999 86 V HN 0.905 nan 8.190 nan 0.000 0.472 87 T N 5.341 119.876 114.554 -0.033 0.000 2.749 87 T HA 0.440 4.737 4.350 -0.088 0.000 0.287 87 T C -0.131 174.559 174.700 -0.017 0.000 0.970 87 T CA -0.234 61.829 62.100 -0.062 0.000 0.980 87 T CB 1.296 70.124 68.868 -0.066 0.000 0.924 87 T HN 0.343 nan 8.240 nan 0.000 0.456 88 V N 4.392 124.286 119.914 -0.034 0.000 2.439 88 V HA 0.379 4.445 4.120 -0.088 0.000 0.282 88 V C 0.501 176.566 176.094 -0.048 0.000 1.039 88 V CA -0.560 61.739 62.300 -0.002 0.000 0.913 88 V CB 1.621 33.462 31.823 0.030 0.000 0.983 88 V HN 0.918 nan 8.190 nan 0.000 0.460 89 T N 4.748 119.298 114.554 -0.008 0.000 2.758 89 T HA 0.681 4.978 4.350 -0.088 0.000 0.285 89 T C -0.034 174.712 174.700 0.077 0.000 0.981 89 T CA -0.253 61.849 62.100 0.005 0.000 0.965 89 T CB 1.338 70.216 68.868 0.017 0.000 0.927 89 T HN 0.880 nan 8.240 nan 0.000 0.448 90 A N 3.866 126.768 122.820 0.138 0.000 2.331 90 A HA 0.716 4.983 4.320 -0.088 0.000 0.320 90 A C -0.256 177.584 177.584 0.427 0.000 1.138 90 A CA -0.934 51.258 52.037 0.258 0.000 0.790 90 A CB 0.819 19.892 19.000 0.122 0.000 1.206 90 A HN 0.846 nan 8.150 nan 0.000 0.470 91 E N 2.588 123.061 120.200 0.455 0.000 2.224 91 E HA 0.472 4.769 4.350 -0.088 0.000 0.265 91 E C -1.345 175.363 176.600 0.181 0.000 0.878 91 E CA -0.959 55.628 56.400 0.313 0.000 0.759 91 E CB 1.901 31.697 29.700 0.160 0.000 1.164 91 E HN 0.425 nan 8.360 nan 0.000 0.414 92 L N 3.345 124.484 121.223 -0.140 0.000 2.410 92 L HA 0.158 4.445 4.340 -0.088 0.000 0.273 92 L C 0.936 177.596 176.870 -0.349 0.000 1.144 92 L CA 0.428 54.873 54.840 -0.660 0.000 0.863 92 L CB 0.318 41.889 42.059 -0.814 0.000 1.140 92 L HN 0.598 nan 8.230 nan 0.000 0.463 93 R N 2.070 122.365 120.500 -0.341 0.000 2.128 93 R HA 0.224 4.511 4.340 -0.088 0.000 0.211 93 R C -0.080 176.099 176.300 -0.202 0.000 1.067 93 R CA 0.851 56.836 56.100 -0.191 0.000 1.010 93 R CB 0.127 30.356 30.300 -0.118 0.000 0.922 93 R HN 0.821 nan 8.270 nan 0.000 0.457 94 S N -1.077 114.460 115.700 -0.273 0.000 2.578 94 S HA 0.359 4.776 4.470 -0.088 0.000 0.272 94 S C -1.202 173.247 174.600 -0.252 0.000 1.145 94 S CA -1.053 57.018 58.200 -0.215 0.000 0.835 94 S CB 1.893 65.009 63.200 -0.141 0.000 1.104 94 S HN -0.030 nan 8.310 nan 0.000 0.458 95 V N 0.101 119.900 119.914 -0.192 0.000 2.531 95 V HA 0.804 4.870 4.120 -0.088 0.000 0.301 95 V C -0.899 175.133 176.094 -0.103 0.000 1.034 95 V CA -0.219 61.985 62.300 -0.159 0.000 0.865 95 V CB 1.351 33.074 31.823 -0.167 0.000 0.995 95 V HN 1.135 nan 8.190 nan 0.000 0.424 96 E N 5.299 125.450 120.200 -0.081 0.000 2.593 96 E HA 0.577 4.874 4.350 -0.088 0.000 0.232 96 E C 0.492 177.067 176.600 -0.041 0.000 1.026 96 E CA 0.417 56.784 56.400 -0.056 0.000 0.772 96 E CB 0.843 30.513 29.700 -0.049 0.000 1.310 96 E HN 1.624 nan 8.360 nan 0.000 0.413 97 G N 4.322 113.101 108.800 -0.034 0.000 2.552 97 G HA2 -0.338 3.569 3.960 -0.088 0.000 0.267 97 G HA3 -0.338 3.569 3.960 -0.088 0.000 0.267 97 G C 0.607 175.496 174.900 -0.019 0.000 1.174 97 G CA 0.070 45.157 45.100 -0.021 0.000 0.955 97 G HN 0.538 nan 8.290 nan 0.000 0.546 98 R N 0.908 121.400 120.500 -0.013 0.000 2.334 98 R HA 0.193 4.480 4.340 -0.088 0.000 0.216 98 R C 1.160 177.450 176.300 -0.017 0.000 0.905 98 R CA 0.336 56.431 56.100 -0.009 0.000 1.064 98 R CB 0.335 30.635 30.300 0.001 0.000 1.046 98 R HN 0.453 nan 8.270 nan 0.000 0.508 99 R N 1.093 121.576 120.500 -0.028 0.000 2.255 99 R HA 0.259 4.546 4.340 -0.088 0.000 0.326 99 R C -1.253 175.011 176.300 -0.060 0.000 0.986 99 R CA -0.311 55.767 56.100 -0.036 0.000 0.847 99 R CB 0.537 30.816 30.300 -0.035 0.000 1.111 99 R HN -0.145 nan 8.270 nan 0.000 0.452 100 L N 2.906 124.099 121.223 -0.051 0.000 2.322 100 L HA 0.478 4.765 4.340 -0.088 0.000 0.281 100 L C -0.258 176.529 176.870 -0.138 0.000 1.014 100 L CA -0.112 54.649 54.840 -0.131 0.000 0.815 100 L CB 2.096 44.119 42.059 -0.060 0.000 1.247 100 L HN 0.689 nan 8.230 nan 0.000 0.421 101 S N 1.958 117.493 115.700 -0.275 0.000 2.454 101 S HA 0.731 5.148 4.470 -0.088 0.000 0.306 101 S C -1.603 172.817 174.600 -0.301 0.000 1.100 101 S CA -0.422 57.680 58.200 -0.165 0.000 1.087 101 S CB 0.505 63.644 63.200 -0.102 0.000 1.019 101 S HN 0.396 nan 8.310 nan 0.000 0.480 102 W N 2.783 124.074 121.300 -0.015 0.000 2.761 102 W HA 0.595 5.204 4.660 -0.086 0.000 0.340 102 W C 0.147 176.696 176.519 0.051 0.000 1.072 102 W CA -0.901 56.462 57.345 0.030 0.000 1.215 102 W CB 1.125 30.631 29.460 0.077 0.000 1.420 102 W HN 0.530 nan 8.180 nan 0.000 0.519 103 R N 1.929 122.596 120.500 0.278 0.000 2.474 103 R HA 0.733 5.020 4.340 -0.088 0.000 0.295 103 R C -0.997 175.446 176.300 0.238 0.000 0.980 103 R CA -0.571 55.656 56.100 0.212 0.000 0.934 103 R CB 1.259 31.636 30.300 0.129 0.000 1.101 103 R HN 0.491 nan 8.270 nan 0.000 0.469 104 V N 0.261 120.280 119.914 0.174 0.000 2.876 104 V HA 0.843 4.910 4.120 -0.088 0.000 0.312 104 V C -0.885 175.264 176.094 0.091 0.000 1.085 104 V CA -0.596 61.782 62.300 0.130 0.000 0.945 104 V CB 1.842 33.723 31.823 0.097 0.000 1.017 104 V HN 0.975 nan 8.190 nan 0.000 0.428 105 S N 1.589 117.334 115.700 0.076 0.000 2.588 105 S HA 1.002 5.419 4.470 -0.088 0.000 0.269 105 S C -0.627 174.016 174.600 0.071 0.000 1.157 105 S CA -0.280 57.963 58.200 0.072 0.000 0.824 105 S CB 1.592 64.838 63.200 0.076 0.000 1.126 105 S HN 2.573 nan 8.310 nan 0.000 0.464 106 A N 1.039 123.912 122.820 0.089 0.000 2.572 106 A HA 0.848 5.115 4.320 -0.088 0.000 0.295 106 A C -1.441 176.231 177.584 0.147 0.000 1.072 106 A CA -0.517 51.581 52.037 0.103 0.000 0.691 106 A CB 1.535 20.592 19.000 0.096 0.000 1.291 106 A HN 1.056 nan 8.150 nan 0.000 0.404 107 H N 1.151 120.232 119.070 0.018 0.000 2.954 107 H HA 0.331 4.823 4.556 -0.108 0.000 0.361 107 H C -1.290 174.030 175.328 -0.012 0.000 1.122 107 H CA -0.124 55.929 56.048 0.009 0.000 1.217 107 H CB 2.237 31.994 29.762 -0.007 0.000 1.776 107 H HN 0.781 nan 8.280 nan 0.000 0.533 108 D N 2.170 122.465 120.400 -0.175 0.000 2.427 108 D HA 0.175 4.762 4.640 -0.088 0.000 0.224 108 D C 1.437 177.709 176.300 -0.046 0.000 1.157 108 D CA 0.365 54.311 54.000 -0.091 0.000 0.828 108 D CB 0.167 40.906 40.800 -0.103 0.000 0.974 108 D HN 0.921 nan 8.370 nan 0.000 0.498 109 G N -0.867 108.023 108.800 0.150 0.000 2.234 109 G HA2 -0.346 3.561 3.960 -0.088 0.000 0.260 109 G HA3 -0.346 3.561 3.960 -0.088 0.000 0.260 109 G C 0.857 175.830 174.900 0.123 0.000 0.987 109 G CA 0.493 45.716 45.100 0.204 0.000 0.625 109 G HN 0.385 nan 8.290 nan 0.000 0.532 110 V N -0.355 119.491 119.914 -0.113 0.000 2.948 110 V HA 0.311 4.378 4.120 -0.088 0.000 0.234 110 V C 0.579 176.548 176.094 -0.207 0.000 1.205 110 V CA 1.401 63.642 62.300 -0.097 0.000 1.234 110 V CB 0.508 32.282 31.823 -0.082 0.000 1.020 110 V HN 0.327 nan 8.190 nan 0.000 0.491 111 D N 0.259 120.420 120.400 -0.398 0.000 2.527 111 D HA 0.316 4.903 4.640 -0.088 0.000 0.233 111 D C -0.655 175.296 176.300 -0.581 0.000 1.063 111 D CA -0.381 53.415 54.000 -0.340 0.000 0.880 111 D CB 2.412 43.120 40.800 -0.153 0.000 1.457 111 D HN 0.303 nan 8.370 nan 0.000 0.475 112 E N 1.167 121.230 120.200 -0.229 0.000 2.366 112 E HA 0.097 4.394 4.350 -0.088 0.000 0.266 112 E C 0.842 177.436 176.600 -0.010 0.000 1.015 112 E CA -0.094 56.293 56.400 -0.021 0.000 0.906 112 E CB 0.429 30.205 29.700 0.126 0.000 0.979 112 E HN 0.522 nan 8.360 nan 0.000 0.443 113 I N 1.415 122.008 120.570 0.038 0.000 4.057 113 I HA 0.508 4.625 4.170 -0.088 0.000 0.334 113 I C 0.548 176.780 176.117 0.191 0.000 1.308 113 I CA -0.027 61.346 61.300 0.122 0.000 1.125 113 I CB 0.599 38.706 38.000 0.179 0.000 1.034 113 I HN 0.502 nan 8.210 nan 0.000 0.401 114 G N 0.768 109.644 108.800 0.126 0.000 2.340 114 G HA2 0.441 4.348 3.960 -0.088 0.000 0.300 114 G HA3 0.441 4.348 3.960 -0.088 0.000 0.300 114 G C -1.236 173.713 174.900 0.081 0.000 1.488 114 G CA -0.004 45.162 45.100 0.109 0.000 0.878 114 G HN 0.511 nan 8.290 nan 0.000 0.618 115 S N -1.218 114.524 115.700 0.071 0.000 2.611 115 S HA 1.050 5.467 4.470 -0.088 0.000 0.268 115 S C 0.131 174.769 174.600 0.064 0.000 1.156 115 S CA 0.339 58.579 58.200 0.067 0.000 0.817 115 S CB 1.603 64.845 63.200 0.070 0.000 1.122 115 S HN 2.854 nan 8.310 nan 0.000 0.466 116 G N 0.322 109.165 108.800 0.072 0.000 2.403 116 G HA2 0.482 4.389 3.960 -0.088 0.000 0.223 116 G HA3 0.482 4.389 3.960 -0.088 0.000 0.223 116 G C -0.707 174.253 174.900 0.101 0.000 1.287 116 G CA 0.218 45.364 45.100 0.075 0.000 0.982 116 G HN 1.898 nan 8.290 nan 0.000 0.471 117 T N -2.760 111.862 114.554 0.113 0.000 2.916 117 T HA 0.747 5.044 4.350 -0.088 0.000 0.292 117 T C -0.988 173.844 174.700 0.221 0.000 1.055 117 T CA -0.435 61.758 62.100 0.155 0.000 1.009 117 T CB 2.368 71.304 68.868 0.114 0.000 1.118 117 T HN 1.573 nan 8.240 nan 0.000 0.497 118 H N -0.241 118.912 119.070 0.139 0.000 2.947 118 H HA 0.613 5.117 4.556 -0.087 0.000 0.354 118 H C -1.636 173.818 175.328 0.211 0.000 1.085 118 H CA -0.461 55.664 56.048 0.128 0.000 1.253 118 H CB 1.767 31.573 29.762 0.074 0.000 1.757 118 H HN 0.703 nan 8.280 nan 0.000 0.523 119 E N 3.151 123.180 120.200 -0.284 0.000 2.212 119 E HA 0.572 4.869 4.350 -0.088 0.000 0.268 119 E C -0.516 175.855 176.600 -0.382 0.000 0.902 119 E CA -0.784 55.489 56.400 -0.211 0.000 0.779 119 E CB 1.781 31.440 29.700 -0.068 0.000 1.172 119 E HN 0.500 nan 8.360 nan 0.000 0.409 120 R N 0.941 121.343 120.500 -0.163 0.000 2.837 120 R HA 0.881 5.168 4.340 -0.088 0.000 0.271 120 R C -1.198 175.081 176.300 -0.036 0.000 0.993 120 R CA -1.361 54.675 56.100 -0.107 0.000 0.931 120 R CB 2.129 32.413 30.300 -0.025 0.000 1.206 120 R HN 0.490 nan 8.270 nan 0.000 0.474 121 A N 1.580 124.372 122.820 -0.047 0.000 2.330 121 A HA 0.477 4.744 4.320 -0.088 0.000 0.313 121 A C -0.421 177.129 177.584 -0.057 0.000 1.124 121 A CA -0.672 51.337 52.037 -0.046 0.000 0.774 121 A CB 1.298 20.263 19.000 -0.058 0.000 1.198 121 A HN 0.390 nan 8.150 nan 0.000 0.465 122 V N 4.036 123.934 119.914 -0.027 0.000 2.572 122 V HA 0.330 4.397 4.120 -0.088 0.000 0.291 122 V C 0.294 176.366 176.094 -0.036 0.000 1.039 122 V CA 0.481 62.768 62.300 -0.022 0.000 1.055 122 V CB 0.190 32.018 31.823 0.009 0.000 0.969 122 V HN 0.740 nan 8.190 nan 0.000 0.482 123 I N 1.195 121.730 120.570 -0.059 0.000 2.934 123 I HA 0.548 4.665 4.170 -0.088 0.000 0.306 123 I C -0.309 175.829 176.117 0.035 0.000 1.110 123 I CA -0.950 60.328 61.300 -0.038 0.000 1.019 123 I CB 2.142 40.015 38.000 -0.212 0.000 1.227 123 I HN 0.546 nan 8.210 nan 0.000 0.434 124 H N 5.243 124.329 119.070 0.026 0.000 2.782 124 H HA 0.244 4.747 4.556 -0.088 0.000 0.285 124 H C 0.451 175.830 175.328 0.084 0.000 1.093 124 H CA -0.377 55.699 56.048 0.047 0.000 1.410 124 H CB 1.411 31.205 29.762 0.053 0.000 1.439 124 H HN 0.664 nan 8.280 nan 0.000 0.469 125 L N 4.200 125.320 121.223 -0.172 0.000 2.021 125 L HA -0.238 4.049 4.340 -0.088 0.000 0.215 125 L C 2.056 179.001 176.870 0.125 0.000 1.074 125 L CA 1.818 56.645 54.840 -0.021 0.000 0.760 125 L CB -0.789 41.212 42.059 -0.097 0.000 0.889 125 L HN 0.712 nan 8.230 nan 0.000 0.433 126 E N -0.571 119.690 120.200 0.103 0.000 2.072 126 E HA -0.159 4.138 4.350 -0.088 0.000 0.190 126 E C 2.082 178.840 176.600 0.263 0.000 0.982 126 E CA 0.645 57.168 56.400 0.206 0.000 0.803 126 E CB 0.052 29.890 29.700 0.230 0.000 0.755 126 E HN 0.462 nan 8.360 nan 0.000 0.453 127 K N 0.106 120.763 120.400 0.429 0.000 2.365 127 K HA -0.085 4.182 4.320 -0.088 0.000 0.199 127 K C 1.822 178.540 176.600 0.196 0.000 1.045 127 K CA 0.503 56.912 56.287 0.203 0.000 0.962 127 K CB -0.025 32.513 32.500 0.064 0.000 0.759 127 K HN 0.093 nan 8.250 nan 0.000 0.469 128 F N 2.602 122.620 119.950 0.113 0.000 2.187 128 F HA -0.111 4.363 4.527 -0.088 0.000 0.295 128 F C 1.942 177.768 175.800 0.043 0.000 1.091 128 F CA 1.198 59.236 58.000 0.063 0.000 1.308 128 F CB -0.341 38.691 39.000 0.054 0.000 1.030 128 F HN -0.004 nan 8.300 nan 0.000 0.487 129 N N 0.587 119.316 118.700 0.048 0.000 2.205 129 N HA -0.174 4.513 4.740 -0.088 0.000 0.186 129 N C 1.841 177.285 175.510 -0.110 0.000 1.015 129 N CA 1.417 54.430 53.050 -0.060 0.000 0.862 129 N CB -0.328 38.182 38.487 0.039 0.000 0.986 129 N HN 0.322 nan 8.380 nan 0.000 0.429 130 A N 0.605 123.391 122.820 -0.056 0.000 1.933 130 A HA -0.133 4.134 4.320 -0.088 0.000 0.218 130 A C 2.076 179.597 177.584 -0.106 0.000 1.175 130 A CA 1.271 53.275 52.037 -0.055 0.000 0.628 130 A CB -0.381 18.610 19.000 -0.015 0.000 0.814 130 A HN 0.339 nan 8.150 nan 0.000 0.444 131 K N -0.436 119.862 120.400 -0.170 0.000 2.057 131 K HA -0.032 4.235 4.320 -0.088 0.000 0.206 131 K C 1.932 178.372 176.600 -0.266 0.000 1.050 131 K CA 1.299 57.462 56.287 -0.206 0.000 0.935 131 K CB -0.406 31.956 32.500 -0.230 0.000 0.715 131 K HN 0.324 nan 8.250 nan 0.000 0.439 132 V N 1.616 121.285 119.914 -0.408 0.000 2.295 132 V HA -0.217 3.850 4.120 -0.088 0.000 0.246 132 V C 2.250 178.245 176.094 -0.165 0.000 1.049 132 V CA 1.577 63.682 62.300 -0.326 0.000 1.024 132 V CB -0.478 31.126 31.823 -0.365 0.000 0.648 132 V HN 0.282 nan 8.190 nan 0.000 0.447 133 R N -0.244 120.177 120.500 -0.132 0.000 2.200 133 R HA -0.193 4.094 4.340 -0.088 0.000 0.234 133 R C 2.181 178.444 176.300 -0.063 0.000 1.127 133 R CA 1.210 57.264 56.100 -0.076 0.000 0.989 133 R CB -0.276 29.991 30.300 -0.056 0.000 0.869 133 R HN 0.638 nan 8.270 nan 0.000 0.459 134 Q N -0.188 119.568 119.800 -0.073 0.000 2.541 134 Q HA -0.101 4.186 4.340 -0.088 0.000 0.215 134 Q C 1.212 177.183 176.000 -0.049 0.000 0.977 134 Q CA 0.956 56.726 55.803 -0.055 0.000 0.934 134 Q CB 0.254 28.958 28.738 -0.056 0.000 0.988 134 Q HN 0.283 nan 8.270 nan 0.000 0.521 135 K N -0.763 119.603 120.400 -0.056 0.000 2.367 135 K HA 0.107 4.374 4.320 -0.088 0.000 0.198 135 K C 0.767 177.348 176.600 -0.032 0.000 1.132 135 K CA 0.250 56.512 56.287 -0.042 0.000 0.941 135 K CB 0.650 33.121 32.500 -0.048 0.000 1.052 135 K HN 0.041 nan 8.250 nan 0.000 0.507 136 T N 0.000 114.533 114.554 -0.035 0.000 3.816 136 T HA 0.000 4.297 4.350 -0.088 0.000 0.228 136 T CA 0.000 62.085 62.100 -0.024 0.000 1.349 136 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 136 T HN 0.000 nan 8.240 nan 0.000 0.658