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 3h96_1_A DATA FIRST_RESID 6 DATA SEQUENCE DWNSQVIQEF RANGGRVGGN FEGAPXVLVH HVGRKTGKAA VTPXXYLPSD DATA SEQUENCE DDPGTIYVFA SKAGAASNPA WYYNLTTAGT AQVEVGTETY AVGVTEVTGE DATA SEQUENCE DRDRIYSEQA RRYPGFADYE KKTAGIRTIP VLALTRT 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.386 176.300 0.144 0.000 2.045 6 D CA 0.000 54.067 54.000 0.112 0.000 0.868 6 D CB 0.000 40.877 40.800 0.129 0.000 0.688 7 W N 2.727 124.044 121.300 0.029 0.000 2.301 7 W HA -0.212 4.179 4.660 -0.448 0.000 0.325 7 W C 2.054 178.600 176.519 0.044 0.000 1.250 7 W CA 3.400 60.770 57.345 0.041 0.000 1.261 7 W CB -0.990 28.498 29.460 0.048 0.000 1.157 7 W HN 0.233 nan 8.180 nan 0.000 0.473 8 N N -0.302 118.473 118.700 0.126 0.000 2.069 8 N HA -0.294 4.182 4.740 -0.441 0.000 0.196 8 N C 2.016 177.403 175.510 -0.205 0.000 1.024 8 N CA 2.708 55.692 53.050 -0.110 0.000 0.869 8 N CB -0.971 37.570 38.487 0.090 0.000 1.035 8 N HN 0.194 nan 8.380 nan 0.000 0.434 9 S N -0.624 115.019 115.700 -0.095 0.000 2.387 9 S HA -0.176 4.029 4.470 -0.441 0.000 0.230 9 S C 1.789 176.312 174.600 -0.127 0.000 1.035 9 S CA 1.442 59.585 58.200 -0.095 0.000 1.014 9 S CB -0.258 62.920 63.200 -0.037 0.000 0.836 9 S HN 0.484 nan 8.310 nan 0.000 0.466 10 Q N -0.337 119.368 119.800 -0.158 0.000 2.137 10 Q HA 0.024 4.099 4.340 -0.441 0.000 0.198 10 Q C 2.233 178.116 176.000 -0.195 0.000 0.960 10 Q CA 1.200 56.920 55.803 -0.139 0.000 0.847 10 Q CB -0.095 28.584 28.738 -0.099 0.000 0.915 10 Q HN 0.394 nan 8.270 nan 0.000 0.448 11 V N 1.002 120.691 119.914 -0.376 0.000 2.343 11 V HA -0.264 3.592 4.120 -0.441 0.000 0.247 11 V C 2.075 178.044 176.094 -0.209 0.000 1.051 11 V CA 1.612 63.695 62.300 -0.361 0.000 1.036 11 V CB -0.421 31.009 31.823 -0.656 0.000 0.654 11 V HN 0.350 nan 8.190 nan 0.000 0.451 12 I N 0.627 121.060 120.570 -0.228 0.000 2.179 12 I HA -0.329 3.577 4.170 -0.441 0.000 0.242 12 I C 2.795 178.889 176.117 -0.039 0.000 1.088 12 I CA 1.915 63.117 61.300 -0.163 0.000 1.357 12 I CB -0.523 37.355 38.000 -0.203 0.000 1.051 12 I HN 0.471 nan 8.210 nan 0.000 0.409 13 Q N 0.894 120.665 119.800 -0.049 0.000 2.124 13 Q HA -0.271 3.804 4.340 -0.441 0.000 0.202 13 Q C 1.981 177.994 176.000 0.021 0.000 0.977 13 Q CA 1.846 57.645 55.803 -0.006 0.000 0.850 13 Q CB -0.533 28.196 28.738 -0.016 0.000 0.901 13 Q HN 0.571 nan 8.270 nan 0.000 0.429 14 E N 0.592 120.796 120.200 0.008 0.000 2.047 14 E HA -0.198 3.887 4.350 -0.441 0.000 0.191 14 E C 1.716 178.351 176.600 0.057 0.000 0.987 14 E CA 0.874 57.286 56.400 0.019 0.000 0.799 14 E CB -0.218 29.484 29.700 0.004 0.000 0.752 14 E HN 0.438 nan 8.360 nan 0.000 0.449 15 F N 1.626 121.521 119.950 -0.093 0.000 2.063 15 F HA -0.278 4.021 4.527 -0.380 0.000 0.298 15 F C 2.334 178.101 175.800 -0.056 0.000 1.105 15 F CA 2.031 59.979 58.000 -0.087 0.000 1.215 15 F CB -0.004 38.920 39.000 -0.127 0.000 0.972 15 F HN -0.079 nan 8.300 nan 0.000 0.483 16 R N -0.233 120.432 120.500 0.275 0.000 2.189 16 R HA 0.013 4.088 4.340 -0.441 0.000 0.218 16 R C 2.219 178.535 176.300 0.026 0.000 1.074 16 R CA 0.779 56.981 56.100 0.170 0.000 0.991 16 R CB -0.472 29.929 30.300 0.168 0.000 0.883 16 R HN 0.409 nan 8.270 nan 0.000 0.457 17 A N 0.813 123.638 122.820 0.008 0.000 2.072 17 A HA 0.013 4.069 4.320 -0.441 0.000 0.216 17 A C 1.080 178.637 177.584 -0.046 0.000 1.156 17 A CA 0.665 52.693 52.037 -0.014 0.000 0.701 17 A CB 0.148 19.145 19.000 -0.004 0.000 0.816 17 A HN 0.201 nan 8.150 nan 0.000 0.458 18 N N -0.290 118.359 118.700 -0.085 0.000 2.401 18 N HA 0.229 4.705 4.740 -0.441 0.000 0.264 18 N C 0.602 176.007 175.510 -0.175 0.000 1.238 18 N CA 0.585 53.571 53.050 -0.106 0.000 0.889 18 N CB 0.707 39.142 38.487 -0.086 0.000 1.196 18 N HN 0.478 nan 8.380 nan 0.000 0.511 19 G N 0.904 109.586 108.800 -0.197 0.000 2.283 19 G HA2 -0.277 3.419 3.960 -0.441 0.000 0.280 19 G HA3 -0.277 3.419 3.960 -0.441 0.000 0.280 19 G C 0.841 175.477 174.900 -0.440 0.000 1.029 19 G CA 0.599 45.557 45.100 -0.236 0.000 0.840 19 G HN 0.695 nan 8.290 nan 0.000 0.505 20 G N -1.946 106.323 108.800 -0.886 0.000 2.142 20 G HA2 -0.124 3.572 3.960 -0.441 0.000 0.225 20 G HA3 -0.124 3.572 3.960 -0.441 0.000 0.225 20 G C 0.108 174.451 174.900 -0.928 0.000 1.015 20 G CA 0.682 44.744 45.100 -1.729 0.000 0.716 20 G HN 1.155 nan 8.290 nan 0.000 0.508 21 R N -1.128 119.057 120.500 -0.525 0.000 2.744 21 R HA 0.763 4.838 4.340 -0.441 0.000 0.279 21 R C -0.849 175.410 176.300 -0.068 0.000 0.977 21 R CA -0.881 55.111 56.100 -0.181 0.000 0.906 21 R CB 2.783 33.018 30.300 -0.108 0.000 1.197 21 R HN 0.163 nan 8.270 nan 0.000 0.463 22 V N 0.695 120.627 119.914 0.029 0.000 2.841 22 V HA 0.570 4.426 4.120 -0.441 0.000 0.310 22 V C 0.394 176.579 176.094 0.151 0.000 1.090 22 V CA -0.772 61.582 62.300 0.091 0.000 0.930 22 V CB 2.050 33.929 31.823 0.093 0.000 1.014 22 V HN 0.997 nan 8.190 nan 0.000 0.425 23 G N 0.891 109.774 108.800 0.139 0.000 2.630 23 G HA2 0.671 4.367 3.960 -0.441 0.000 0.223 23 G HA3 0.671 4.367 3.960 -0.441 0.000 0.223 23 G C 0.670 175.674 174.900 0.173 0.000 1.434 23 G CA 0.270 45.450 45.100 0.134 0.000 1.057 23 G HN 1.724 nan 8.290 nan 0.000 0.570 24 G N 0.062 108.935 108.800 0.121 0.000 2.596 24 G HA2 -0.340 3.355 3.960 -0.441 0.000 0.295 24 G HA3 -0.340 3.355 3.960 -0.441 0.000 0.295 24 G C 1.025 175.959 174.900 0.057 0.000 1.240 24 G CA 0.688 45.847 45.100 0.098 0.000 0.985 24 G HN 0.720 nan 8.290 nan 0.000 0.555 25 N N 0.184 118.858 118.700 -0.043 0.000 2.513 25 N HA 0.015 4.491 4.740 -0.441 0.000 0.187 25 N C 1.541 176.937 175.510 -0.190 0.000 1.056 25 N CA 1.304 54.247 53.050 -0.179 0.000 0.907 25 N CB -0.251 38.007 38.487 -0.382 0.000 0.954 25 N HN 0.388 nan 8.380 nan 0.000 0.445 26 F N 0.554 120.557 119.950 0.088 0.000 2.678 26 F HA 0.205 4.482 4.527 -0.418 0.000 0.305 26 F C 0.975 176.808 175.800 0.054 0.000 1.090 26 F CA -0.727 57.307 58.000 0.057 0.000 1.272 26 F CB -0.059 38.982 39.000 0.068 0.000 1.060 26 F HN -0.172 nan 8.300 nan 0.000 0.576 27 E N 1.224 121.552 120.200 0.213 0.000 2.868 27 E HA 0.015 4.101 4.350 -0.441 0.000 0.246 27 E C 1.395 178.086 176.600 0.152 0.000 0.962 27 E CA 1.172 57.662 56.400 0.151 0.000 0.955 27 E CB 0.095 29.860 29.700 0.109 0.000 0.903 27 E HN 0.637 nan 8.360 nan 0.000 0.524 28 G N 2.798 111.670 108.800 0.121 0.000 2.179 28 G HA2 -0.306 3.390 3.960 -0.441 0.000 0.260 28 G HA3 -0.306 3.390 3.960 -0.441 0.000 0.260 28 G C 0.351 175.333 174.900 0.137 0.000 0.977 28 G CA 0.430 45.596 45.100 0.111 0.000 0.641 28 G HN 0.871 nan 8.290 nan 0.000 0.533 29 A N 0.329 123.238 122.820 0.148 0.000 2.293 29 A HA 0.839 4.895 4.320 -0.441 0.000 0.302 29 A C -1.035 176.540 177.584 -0.015 0.000 1.119 29 A CA -0.715 51.386 52.037 0.106 0.000 0.823 29 A CB 0.557 19.573 19.000 0.026 0.000 1.097 29 A HN 0.229 nan 8.150 nan 0.000 0.491 33 L N 6.323 127.185 121.223 -0.602 0.000 2.257 33 L HA 0.608 4.684 4.340 -0.441 0.000 0.290 33 L C -0.399 176.272 176.870 -0.331 0.000 1.044 33 L CA -0.816 53.669 54.840 -0.591 0.000 0.810 33 L CB 1.574 43.161 42.059 -0.787 0.000 1.193 33 L HN 0.463 nan 8.230 nan 0.000 0.425 34 V N 2.667 122.405 119.914 -0.294 0.000 2.383 34 V HA 0.208 4.064 4.120 -0.441 0.000 0.275 34 V C -0.271 175.809 176.094 -0.023 0.000 1.036 34 V CA -0.636 61.567 62.300 -0.161 0.000 0.889 34 V CB 0.918 32.565 31.823 -0.292 0.000 0.985 34 V HN 0.551 nan 8.190 nan 0.000 0.459 35 H N 4.248 123.271 119.070 -0.080 0.000 2.604 35 H HA 0.624 4.907 4.556 -0.455 0.000 0.306 35 H C 0.054 175.409 175.328 0.045 0.000 1.075 35 H CA -0.249 55.766 56.048 -0.054 0.000 1.357 35 H CB 0.495 30.197 29.762 -0.099 0.000 1.426 35 H HN 0.939 nan 8.280 nan 0.000 0.470 36 H N -0.510 118.587 119.070 0.045 0.000 2.941 36 H HA 0.803 5.069 4.556 -0.485 0.000 0.344 36 H C -1.480 173.882 175.328 0.057 0.000 1.235 36 H CA -1.358 54.727 56.048 0.061 0.000 1.149 36 H CB 1.000 30.823 29.762 0.101 0.000 1.885 36 H HN 0.297 nan 8.280 nan 0.000 0.558 37 V N 0.835 120.809 119.914 0.100 0.000 2.638 37 V HA 0.485 4.340 4.120 -0.441 0.000 0.306 37 V C 0.666 176.818 176.094 0.096 0.000 1.052 37 V CA -0.576 61.743 62.300 0.033 0.000 0.885 37 V CB 1.729 33.571 31.823 0.032 0.000 0.999 37 V HN 1.153 nan 8.190 nan 0.000 0.424 38 G N 3.166 112.007 108.800 0.068 0.000 2.299 38 G HA2 0.158 3.854 3.960 -0.441 0.000 0.256 38 G HA3 0.158 3.854 3.960 -0.441 0.000 0.256 38 G C 0.928 175.870 174.900 0.071 0.000 1.259 38 G CA -0.023 45.134 45.100 0.095 0.000 0.943 38 G HN 1.018 nan 8.290 nan 0.000 0.479 39 R N 1.610 122.159 120.500 0.081 0.000 2.293 39 R HA 0.010 4.086 4.340 -0.441 0.000 0.219 39 R C 1.455 177.771 176.300 0.026 0.000 1.091 39 R CA 1.209 57.340 56.100 0.052 0.000 1.004 39 R CB 0.065 30.399 30.300 0.056 0.000 0.865 39 R HN 0.495 nan 8.270 nan 0.000 0.469 40 K N 0.006 120.420 120.400 0.024 0.000 2.367 40 K HA 0.063 4.119 4.320 -0.441 0.000 0.198 40 K C 1.670 178.277 176.600 0.012 0.000 1.132 40 K CA 1.097 57.389 56.287 0.009 0.000 0.941 40 K CB 0.807 33.305 32.500 -0.003 0.000 1.052 40 K HN 0.321 nan 8.250 nan 0.000 0.507 41 T N -2.651 111.915 114.554 0.020 0.000 3.044 41 T HA 0.144 4.230 4.350 -0.441 0.000 0.255 41 T C 1.485 176.192 174.700 0.012 0.000 1.073 41 T CA 0.794 62.903 62.100 0.015 0.000 1.125 41 T CB 0.431 69.309 68.868 0.018 0.000 0.908 41 T HN 0.291 nan 8.240 nan 0.000 0.480 42 G N 1.538 110.347 108.800 0.016 0.000 2.157 42 G HA2 -0.215 3.481 3.960 -0.441 0.000 0.248 42 G HA3 -0.215 3.481 3.960 -0.441 0.000 0.248 42 G C -0.094 174.808 174.900 0.003 0.000 0.979 42 G CA 0.061 45.168 45.100 0.011 0.000 0.650 42 G HN 0.648 nan 8.290 nan 0.000 0.529 43 K N 0.622 121.022 120.400 -0.001 0.000 2.159 43 K HA 0.680 4.736 4.320 -0.441 0.000 0.266 43 K C 0.604 177.175 176.600 -0.048 0.000 0.975 43 K CA 0.009 56.286 56.287 -0.018 0.000 0.865 43 K CB 1.790 34.282 32.500 -0.014 0.000 1.087 43 K HN 0.454 nan 8.250 nan 0.000 0.446 44 A N 1.930 124.713 122.820 -0.061 0.000 2.425 44 A HA 0.550 4.606 4.320 -0.441 0.000 0.249 44 A C -0.342 177.130 177.584 -0.187 0.000 1.084 44 A CA -0.025 51.948 52.037 -0.105 0.000 0.781 44 A CB 0.355 19.324 19.000 -0.052 0.000 1.019 44 A HN 0.787 nan 8.150 nan 0.000 0.490 45 A N 1.182 123.786 122.820 -0.361 0.000 2.594 45 A HA 0.711 4.767 4.320 -0.441 0.000 0.291 45 A C -1.244 176.045 177.584 -0.491 0.000 1.105 45 A CA -0.455 51.336 52.037 -0.410 0.000 0.694 45 A CB 1.424 20.130 19.000 -0.490 0.000 1.291 45 A HN 1.364 nan 8.150 nan 0.000 0.410 46 V N 1.004 120.715 119.914 -0.338 0.000 2.525 46 V HA 0.644 4.499 4.120 -0.441 0.000 0.299 46 V C -0.567 175.413 176.094 -0.189 0.000 1.034 46 V CA -0.299 61.767 62.300 -0.389 0.000 0.863 46 V CB 1.818 33.303 31.823 -0.563 0.000 0.999 46 V HN 0.923 nan 8.190 nan 0.000 0.423 47 T N 7.481 121.958 114.554 -0.129 0.000 2.840 47 T HA 0.533 4.618 4.350 -0.441 0.000 0.287 47 T C -2.647 171.880 174.700 -0.288 0.000 0.991 47 T CA -1.080 60.949 62.100 -0.118 0.000 0.964 47 T CB 2.353 71.189 68.868 -0.053 0.000 0.954 47 T HN 0.464 nan 8.240 nan 0.000 0.438 52 L N 4.442 125.979 121.223 0.524 0.000 2.333 52 L HA 0.809 4.884 4.340 -0.441 0.000 0.280 52 L C -2.807 174.381 176.870 0.529 0.000 1.004 52 L CA -2.342 52.739 54.840 0.402 0.000 0.820 52 L CB 1.731 44.082 42.059 0.486 0.000 1.247 52 L HN 0.512 nan 8.230 nan 0.000 0.416 53 P HA 0.104 nan 4.420 nan 0.000 0.271 53 P C -0.745 176.720 177.300 0.275 0.000 1.218 53 P CA -0.264 63.056 63.100 0.367 0.000 0.780 53 P CB 0.949 32.846 31.700 0.327 0.000 0.901 54 S N 1.235 117.019 115.700 0.139 0.000 2.549 54 S HA 0.019 4.224 4.470 -0.441 0.000 0.283 54 S C 0.779 175.488 174.600 0.181 0.000 1.320 54 S CA -0.163 58.163 58.200 0.210 0.000 1.058 54 S CB -0.423 62.782 63.200 0.009 0.000 0.882 54 S HN 0.268 nan 8.310 nan 0.000 0.498 55 D N 2.560 123.082 120.400 0.203 0.000 2.349 55 D HA 0.089 4.465 4.640 -0.441 0.000 0.224 55 D C 0.468 176.823 176.300 0.091 0.000 1.029 55 D CA 0.532 54.606 54.000 0.123 0.000 0.879 55 D CB 0.245 41.107 40.800 0.104 0.000 0.906 55 D HN 0.628 nan 8.370 nan 0.000 0.528 56 D N -0.559 119.900 120.400 0.099 0.000 2.473 56 D HA 0.007 4.383 4.640 -0.441 0.000 0.242 56 D C -0.237 176.091 176.300 0.047 0.000 1.106 56 D CA 0.124 54.167 54.000 0.072 0.000 0.854 56 D CB 1.398 42.250 40.800 0.086 0.000 1.192 56 D HN 0.007 nan 8.370 nan 0.000 0.503 57 D N 1.009 121.433 120.400 0.039 0.000 2.479 57 D HA 0.265 4.641 4.640 -0.441 0.000 0.246 57 D C -2.790 173.497 176.300 -0.022 0.000 1.336 57 D CA -1.808 52.194 54.000 0.004 0.000 0.967 57 D CB 2.236 43.035 40.800 -0.002 0.000 1.275 57 D HN -0.274 nan 8.370 nan 0.000 0.577 58 P HA 0.303 nan 4.420 nan 0.000 0.268 58 P C 0.907 178.160 177.300 -0.079 0.000 1.205 58 P CA 0.408 63.484 63.100 -0.041 0.000 0.771 58 P CB 0.975 32.653 31.700 -0.036 0.000 0.858 59 G N 1.355 110.091 108.800 -0.107 0.000 2.225 59 G HA2 -0.205 3.491 3.960 -0.441 0.000 0.254 59 G HA3 -0.205 3.491 3.960 -0.441 0.000 0.254 59 G C 0.232 175.042 174.900 -0.150 0.000 0.988 59 G CA 0.150 45.150 45.100 -0.166 0.000 0.625 59 G HN 0.631 nan 8.290 nan 0.000 0.527 60 T N 1.697 116.163 114.554 -0.146 0.000 2.795 60 T HA 0.651 4.737 4.350 -0.441 0.000 0.282 60 T C 0.381 174.892 174.700 -0.314 0.000 0.980 60 T CA 0.243 62.207 62.100 -0.227 0.000 1.012 60 T CB 1.566 70.286 68.868 -0.247 0.000 0.936 60 T HN 0.958 nan 8.240 nan 0.000 0.457 61 I N -0.482 119.864 120.570 -0.374 0.000 2.892 61 I HA 0.730 4.636 4.170 -0.441 0.000 0.306 61 I C -1.653 174.187 176.117 -0.460 0.000 1.078 61 I CA -1.450 59.644 61.300 -0.344 0.000 1.032 61 I CB 1.886 39.633 38.000 -0.420 0.000 1.229 61 I HN 0.392 nan 8.210 nan 0.000 0.435 62 Y N 3.426 123.748 120.300 0.036 0.000 2.352 62 Y HA 0.661 4.945 4.550 -0.444 0.000 0.339 62 Y C 0.210 175.972 175.900 -0.230 0.000 0.992 62 Y CA -0.854 57.170 58.100 -0.126 0.000 1.100 62 Y CB 1.963 40.322 38.460 -0.168 0.000 1.192 62 Y HN 0.523 nan 8.280 nan 0.000 0.458 63 V N -0.273 119.553 119.914 -0.147 0.000 3.019 63 V HA 0.702 4.558 4.120 -0.441 0.000 0.317 63 V C -1.208 174.707 176.094 -0.298 0.000 1.094 63 V CA -1.355 60.878 62.300 -0.111 0.000 1.000 63 V CB 2.237 34.075 31.823 0.025 0.000 1.060 63 V HN 0.476 nan 8.190 nan 0.000 0.443 64 F N 0.840 121.053 119.950 0.438 0.000 2.499 64 F HA 0.748 5.010 4.527 -0.443 0.000 0.333 64 F C 0.664 176.798 175.800 0.557 0.000 1.138 64 F CA -0.515 57.757 58.000 0.454 0.000 0.945 64 F CB 2.056 41.309 39.000 0.423 0.000 1.181 64 F HN 0.743 nan 8.300 nan 0.000 0.435 65 A N 1.828 124.895 122.820 0.411 0.000 3.074 65 A HA 0.287 4.343 4.320 -0.441 0.000 0.251 65 A C 1.314 178.936 177.584 0.063 0.000 1.695 65 A CA 0.381 52.434 52.037 0.028 0.000 1.343 65 A CB -0.899 17.762 19.000 -0.565 0.000 1.078 65 A HN 0.785 nan 8.150 nan 0.000 0.644 66 S N 0.403 116.278 115.700 0.292 0.000 2.406 66 S HA -0.037 4.169 4.470 -0.441 0.000 0.224 66 S C 1.099 175.632 174.600 -0.112 0.000 1.030 66 S CA 0.685 58.978 58.200 0.155 0.000 0.958 66 S CB -0.462 62.901 63.200 0.271 0.000 0.811 66 S HN 0.701 nan 8.310 nan 0.000 0.489 67 K N 1.162 121.531 120.400 -0.052 0.000 3.071 67 K HA -0.259 3.797 4.320 -0.441 0.000 0.262 67 K C 0.447 176.873 176.600 -0.290 0.000 0.977 67 K CA 0.452 56.679 56.287 -0.101 0.000 0.721 67 K CB -2.035 30.419 32.500 -0.077 0.000 1.293 67 K HN 1.223 nan 8.250 nan 0.000 0.475 68 A N -1.299 121.148 122.820 -0.620 0.000 2.799 68 A HA -0.131 3.925 4.320 -0.441 0.000 0.287 68 A C 1.354 178.520 177.584 -0.697 0.000 1.484 68 A CA 1.740 53.183 52.037 -0.991 0.000 0.813 68 A CB -2.322 16.439 19.000 -0.398 0.000 1.009 68 A HN 2.118 nan 8.150 nan 0.000 0.545 69 G N -3.210 105.259 108.800 -0.552 0.000 2.160 69 G HA2 0.158 3.854 3.960 -0.441 0.000 0.251 69 G HA3 0.158 3.854 3.960 -0.441 0.000 0.251 69 G C 0.899 175.746 174.900 -0.088 0.000 1.008 69 G CA 1.136 46.154 45.100 -0.138 0.000 0.724 69 G HN 2.511 nan 8.290 nan 0.000 0.514 70 A N -0.393 122.353 122.820 -0.123 0.000 2.366 70 A HA 0.814 4.870 4.320 -0.441 0.000 0.250 70 A C 1.908 179.459 177.584 -0.055 0.000 1.099 70 A CA 0.863 52.855 52.037 -0.075 0.000 0.794 70 A CB 0.122 19.078 19.000 -0.074 0.000 1.056 70 A HN 1.740 nan 8.150 nan 0.000 0.499 71 A N 0.299 123.096 122.820 -0.038 0.000 1.972 71 A HA 0.172 4.228 4.320 -0.441 0.000 0.219 71 A C 1.371 178.938 177.584 -0.029 0.000 1.169 71 A CA 1.830 53.850 52.037 -0.029 0.000 0.635 71 A CB -0.425 18.563 19.000 -0.020 0.000 0.810 71 A HN 0.660 nan 8.150 nan 0.000 0.446 72 S N 0.217 115.901 115.700 -0.028 0.000 2.578 72 S HA 0.395 4.600 4.470 -0.441 0.000 0.301 72 S C -0.337 174.240 174.600 -0.040 0.000 1.091 72 S CA -0.858 57.336 58.200 -0.010 0.000 1.032 72 S CB 0.799 64.008 63.200 0.014 0.000 1.064 72 S HN 0.491 nan 8.310 nan 0.000 0.508 73 N N 3.531 122.209 118.700 -0.036 0.000 2.441 73 N HA 0.170 4.646 4.740 -0.441 0.000 0.251 73 N C -2.347 173.116 175.510 -0.077 0.000 1.242 73 N CA -0.765 52.195 53.050 -0.150 0.000 0.898 73 N CB -0.078 38.244 38.487 -0.275 0.000 1.100 73 N HN 0.376 nan 8.380 nan 0.000 0.443 74 P HA 0.066 nan 4.420 nan 0.000 0.272 74 P C 0.052 177.247 177.300 -0.175 0.000 1.223 74 P CA -0.223 62.728 63.100 -0.248 0.000 0.784 74 P CB 0.617 32.023 31.700 -0.490 0.000 0.923 75 A N 3.801 126.636 122.820 0.025 0.000 1.940 75 A HA -0.164 3.892 4.320 -0.441 0.000 0.219 75 A C 2.048 179.696 177.584 0.106 0.000 1.176 75 A CA 1.586 53.718 52.037 0.159 0.000 0.631 75 A CB -1.793 17.323 19.000 0.193 0.000 0.814 75 A HN 0.849 nan 8.150 nan 0.000 0.446 76 W N -0.890 120.400 121.300 -0.016 0.000 2.350 76 W HA -0.277 4.373 4.660 -0.017 0.000 0.289 76 W C 1.813 178.240 176.519 -0.153 0.000 1.215 76 W CA 1.245 58.392 57.345 -0.330 0.000 1.236 76 W CB -1.157 27.834 29.460 -0.781 0.000 1.130 76 W HN 0.496 nan 8.180 nan 0.000 0.541 77 Y N 1.687 121.577 120.300 -0.684 0.000 2.097 77 Y HA -0.294 3.983 4.550 -0.456 0.000 0.282 77 Y C 2.514 178.195 175.900 -0.364 0.000 1.152 77 Y CA 2.269 59.955 58.100 -0.690 0.000 1.136 77 Y CB -1.411 36.423 38.460 -1.042 0.000 0.975 77 Y HN -0.149 nan 8.280 nan 0.000 0.498 78 Y N 0.587 120.664 120.300 -0.371 0.000 2.242 78 Y HA -0.189 4.099 4.550 -0.437 0.000 0.291 78 Y C 2.369 178.161 175.900 -0.179 0.000 1.137 78 Y CA 1.538 59.436 58.100 -0.336 0.000 1.181 78 Y CB -0.831 37.561 38.460 -0.114 0.000 0.989 78 Y HN 0.210 nan 8.280 nan 0.000 0.527 79 N N 0.120 118.876 118.700 0.092 0.000 2.084 79 N HA -0.154 4.322 4.740 -0.441 0.000 0.190 79 N C 1.898 177.457 175.510 0.081 0.000 1.030 79 N CA 1.303 54.436 53.050 0.138 0.000 0.849 79 N CB -0.689 37.973 38.487 0.293 0.000 1.012 79 N HN 0.301 nan 8.380 nan 0.000 0.423 80 L N 0.452 121.709 121.223 0.056 0.000 2.027 80 L HA -0.128 3.947 4.340 -0.441 0.000 0.206 80 L C 2.369 179.218 176.870 -0.035 0.000 1.074 80 L CA 1.663 56.531 54.840 0.046 0.000 0.745 80 L CB -1.073 41.054 42.059 0.113 0.000 0.898 80 L HN 0.352 nan 8.230 nan 0.000 0.433 81 T N -5.028 109.428 114.554 -0.163 0.000 2.995 81 T HA -0.110 3.976 4.350 -0.441 0.000 0.269 81 T C 1.748 176.397 174.700 -0.085 0.000 1.091 81 T CA 1.397 63.397 62.100 -0.166 0.000 1.128 81 T CB -0.421 68.237 68.868 -0.350 0.000 0.891 81 T HN 0.166 nan 8.240 nan 0.000 0.492 82 T N 1.950 116.470 114.554 -0.058 0.000 2.770 82 T HA 0.209 4.295 4.350 -0.441 0.000 0.263 82 T C 2.443 177.145 174.700 0.003 0.000 1.039 82 T CA 1.152 63.246 62.100 -0.010 0.000 1.142 82 T CB -0.654 68.224 68.868 0.017 0.000 0.868 82 T HN 0.584 nan 8.240 nan 0.000 0.435 83 A N 0.308 123.136 122.820 0.014 0.000 1.970 83 A HA 0.410 4.465 4.320 -0.441 0.000 0.216 83 A C 2.272 179.864 177.584 0.012 0.000 1.170 83 A CA 1.547 53.596 52.037 0.020 0.000 0.645 83 A CB -0.973 18.048 19.000 0.036 0.000 0.816 83 A HN 0.763 nan 8.150 nan 0.000 0.447 84 G N -2.121 106.683 108.800 0.007 0.000 2.212 84 G HA2 -0.214 3.481 3.960 -0.441 0.000 0.266 84 G HA3 -0.214 3.481 3.960 -0.441 0.000 0.266 84 G C 0.524 175.430 174.900 0.011 0.000 0.978 84 G CA 1.443 46.547 45.100 0.006 0.000 0.632 84 G HN 1.614 nan 8.290 nan 0.000 0.537 85 T N -1.435 113.128 114.554 0.015 0.000 2.821 85 T HA 0.904 4.990 4.350 -0.441 0.000 0.306 85 T C -0.556 174.155 174.700 0.019 0.000 1.313 85 T CA 0.927 63.035 62.100 0.014 0.000 1.012 85 T CB 1.456 70.329 68.868 0.009 0.000 1.298 85 T HN 1.996 nan 8.240 nan 0.000 0.502 86 A N 1.876 124.700 122.820 0.007 0.000 2.557 86 A HA 0.814 4.870 4.320 -0.441 0.000 0.292 86 A C -1.570 175.988 177.584 -0.044 0.000 1.139 86 A CA -0.696 51.344 52.037 0.004 0.000 0.665 86 A CB 1.583 20.596 19.000 0.022 0.000 1.285 86 A HN 0.820 nan 8.150 nan 0.000 0.433 87 Q N -0.060 119.693 119.800 -0.078 0.000 2.365 87 Q HA 0.661 4.737 4.340 -0.441 0.000 0.269 87 Q C -1.299 174.577 176.000 -0.207 0.000 1.061 87 Q CA -0.766 54.920 55.803 -0.195 0.000 0.816 87 Q CB 2.085 30.636 28.738 -0.313 0.000 1.325 87 Q HN 1.343 nan 8.270 nan 0.000 0.446 88 V N -0.256 119.446 119.914 -0.354 0.000 3.040 88 V HA 0.649 4.505 4.120 -0.441 0.000 0.312 88 V C -1.186 174.659 176.094 -0.414 0.000 1.115 88 V CA -0.924 61.169 62.300 -0.345 0.000 0.998 88 V CB 2.087 33.639 31.823 -0.452 0.000 1.042 88 V HN 0.838 nan 8.190 nan 0.000 0.433 89 E N 1.575 121.622 120.200 -0.254 0.000 2.151 89 E HA 0.727 4.813 4.350 -0.441 0.000 0.275 89 E C -1.376 175.253 176.600 0.048 0.000 0.936 89 E CA -0.712 55.617 56.400 -0.117 0.000 0.777 89 E CB 2.294 31.986 29.700 -0.013 0.000 1.108 89 E HN 0.609 nan 8.360 nan 0.000 0.401 90 V N 2.727 122.718 119.914 0.129 0.000 2.623 90 V HA 0.590 4.446 4.120 -0.441 0.000 0.304 90 V C 0.751 176.979 176.094 0.223 0.000 1.054 90 V CA -0.009 62.429 62.300 0.231 0.000 0.882 90 V CB 1.130 32.985 31.823 0.054 0.000 1.002 90 V HN 1.013 nan 8.190 nan 0.000 0.424 91 G N 4.774 113.657 108.800 0.139 0.000 2.556 91 G HA2 -0.310 3.386 3.960 -0.441 0.000 0.283 91 G HA3 -0.310 3.386 3.960 -0.441 0.000 0.283 91 G C 0.853 175.723 174.900 -0.050 0.000 1.177 91 G CA 0.880 45.975 45.100 -0.008 0.000 0.978 91 G HN 1.545 nan 8.290 nan 0.000 0.554 92 T N -0.731 113.823 114.554 -0.000 0.000 3.122 92 T HA 0.485 4.571 4.350 -0.441 0.000 0.250 92 T C 0.672 175.412 174.700 0.067 0.000 1.067 92 T CA 1.272 63.379 62.100 0.011 0.000 0.966 92 T CB 0.248 69.114 68.868 -0.003 0.000 1.002 92 T HN 0.684 nan 8.240 nan 0.000 0.542 93 E N 1.003 121.269 120.200 0.110 0.000 2.239 93 E HA 0.586 4.672 4.350 -0.441 0.000 0.261 93 E C -0.873 175.785 176.600 0.097 0.000 1.016 93 E CA -0.856 55.628 56.400 0.140 0.000 0.882 93 E CB 1.477 31.320 29.700 0.239 0.000 1.190 93 E HN 0.089 nan 8.360 nan 0.000 0.415 94 T N 1.285 115.885 114.554 0.077 0.000 3.109 94 T HA 0.428 4.514 4.350 -0.441 0.000 0.311 94 T C -1.540 173.157 174.700 -0.004 0.000 1.011 94 T CA -0.808 61.242 62.100 -0.084 0.000 1.026 94 T CB 0.350 69.174 68.868 -0.074 0.000 1.047 94 T HN 0.499 nan 8.240 nan 0.000 0.448 95 Y N 0.232 120.485 120.300 -0.079 0.000 2.638 95 Y HA 0.848 5.152 4.550 -0.409 0.000 0.335 95 Y C -0.540 175.307 175.900 -0.088 0.000 1.155 95 Y CA -1.905 56.149 58.100 -0.077 0.000 1.046 95 Y CB 0.593 39.015 38.460 -0.063 0.000 1.303 95 Y HN 0.720 nan 8.280 nan 0.000 0.460 96 A N 1.376 124.286 122.820 0.150 0.000 2.351 96 A HA 0.710 4.765 4.320 -0.441 0.000 0.257 96 A C -0.333 177.341 177.584 0.150 0.000 1.087 96 A CA 0.059 52.135 52.037 0.065 0.000 0.798 96 A CB 0.336 19.358 19.000 0.035 0.000 1.033 96 A HN 1.607 nan 8.150 nan 0.000 0.488 97 V N -0.734 119.216 119.914 0.059 0.000 2.925 97 V HA 0.873 4.729 4.120 -0.441 0.000 0.311 97 V C 0.215 176.323 176.094 0.024 0.000 1.104 97 V CA -0.190 62.147 62.300 0.063 0.000 0.954 97 V CB 1.301 33.147 31.823 0.038 0.000 1.022 97 V HN 1.410 nan 8.190 nan 0.000 0.427 98 G N 1.793 110.603 108.800 0.018 0.000 2.395 98 G HA2 0.564 4.259 3.960 -0.441 0.000 0.283 98 G HA3 0.564 4.259 3.960 -0.441 0.000 0.283 98 G C -0.675 174.230 174.900 0.009 0.000 1.178 98 G CA -0.550 44.556 45.100 0.010 0.000 0.837 98 G HN 1.058 nan 8.290 nan 0.000 0.518 99 V N 1.890 121.811 119.914 0.013 0.000 2.435 99 V HA 0.713 4.568 4.120 -0.441 0.000 0.290 99 V C 0.404 176.513 176.094 0.025 0.000 1.030 99 V CA -0.463 61.849 62.300 0.020 0.000 0.881 99 V CB 1.294 33.130 31.823 0.022 0.000 0.983 99 V HN 1.071 nan 8.190 nan 0.000 0.445 100 T N 0.789 115.367 114.554 0.040 0.000 2.903 100 T HA 0.637 4.723 4.350 -0.441 0.000 0.299 100 T C -0.852 173.895 174.700 0.078 0.000 1.093 100 T CA -0.809 61.321 62.100 0.050 0.000 1.002 100 T CB 2.255 71.154 68.868 0.051 0.000 1.127 100 T HN 0.651 nan 8.240 nan 0.000 0.488 101 E N 1.122 121.370 120.200 0.080 0.000 2.197 101 E HA 0.547 4.633 4.350 -0.441 0.000 0.281 101 E C -0.924 175.732 176.600 0.094 0.000 0.995 101 E CA -0.865 55.599 56.400 0.106 0.000 0.808 101 E CB 1.138 30.908 29.700 0.117 0.000 1.093 101 E HN 0.541 nan 8.360 nan 0.000 0.394 102 V N 4.253 124.224 119.914 0.096 0.000 2.465 102 V HA 0.352 4.208 4.120 -0.441 0.000 0.279 102 V C 0.441 176.564 176.094 0.049 0.000 1.045 102 V CA -0.327 62.015 62.300 0.070 0.000 0.938 102 V CB 1.058 32.904 31.823 0.038 0.000 0.986 102 V HN 0.896 nan 8.190 nan 0.000 0.467 103 T N 1.061 115.639 114.554 0.040 0.000 2.888 103 T HA 0.875 4.961 4.350 -0.441 0.000 0.288 103 T C 0.352 175.066 174.700 0.022 0.000 1.063 103 T CA 0.060 62.178 62.100 0.030 0.000 1.010 103 T CB 1.648 70.535 68.868 0.032 0.000 1.214 103 T HN 1.793 nan 8.240 nan 0.000 0.533 104 G N 0.977 109.786 108.800 0.016 0.000 2.569 104 G HA2 -0.232 3.464 3.960 -0.441 0.000 0.259 104 G HA3 -0.232 3.464 3.960 -0.441 0.000 0.259 104 G C 0.607 175.516 174.900 0.014 0.000 1.263 104 G CA 0.485 45.593 45.100 0.014 0.000 0.928 104 G HN 0.815 nan 8.290 nan 0.000 0.572 105 E N 0.405 120.613 120.200 0.014 0.000 2.110 105 E HA -0.085 4.001 4.350 -0.441 0.000 0.193 105 E C 2.126 178.735 176.600 0.016 0.000 0.988 105 E CA 1.749 58.158 56.400 0.016 0.000 0.804 105 E CB -0.450 29.259 29.700 0.015 0.000 0.745 105 E HN 0.564 nan 8.360 nan 0.000 0.458 106 D N 0.524 120.931 120.400 0.012 0.000 2.116 106 D HA -0.166 4.210 4.640 -0.441 0.000 0.193 106 D C 1.943 178.234 176.300 -0.016 0.000 0.998 106 D CA 0.986 54.986 54.000 -0.001 0.000 0.836 106 D CB -0.238 40.565 40.800 0.004 0.000 0.951 106 D HN 0.064 nan 8.370 nan 0.000 0.449 107 R N 0.599 121.103 120.500 0.006 0.000 2.080 107 R HA -0.167 3.909 4.340 -0.441 0.000 0.236 107 R C 1.335 177.688 176.300 0.089 0.000 1.137 107 R CA 1.686 57.806 56.100 0.032 0.000 0.943 107 R CB -0.218 30.108 30.300 0.042 0.000 0.846 107 R HN 0.121 nan 8.270 nan 0.000 0.431 108 D N -0.067 120.372 120.400 0.066 0.000 2.123 108 D HA -0.203 4.173 4.640 -0.441 0.000 0.196 108 D C 2.038 178.400 176.300 0.102 0.000 0.992 108 D CA 1.752 55.803 54.000 0.085 0.000 0.833 108 D CB -0.206 40.619 40.800 0.041 0.000 0.954 108 D HN 0.476 nan 8.370 nan 0.000 0.455 109 R N 0.544 121.077 120.500 0.055 0.000 2.073 109 R HA 0.001 4.076 4.340 -0.441 0.000 0.229 109 R C 2.283 178.606 176.300 0.039 0.000 1.120 109 R CA 1.001 57.126 56.100 0.040 0.000 0.967 109 R CB -0.687 29.624 30.300 0.018 0.000 0.862 109 R HN 0.151 nan 8.270 nan 0.000 0.436 110 I N 0.124 120.698 120.570 0.007 0.000 2.286 110 I HA -0.211 3.695 4.170 -0.441 0.000 0.245 110 I C 2.282 178.488 176.117 0.148 0.000 1.104 110 I CA 1.170 62.454 61.300 -0.025 0.000 1.397 110 I CB -0.326 37.492 38.000 -0.303 0.000 1.072 110 I HN 0.108 nan 8.210 nan 0.000 0.417 111 Y N 1.523 121.911 120.300 0.147 0.000 2.165 111 Y HA -0.302 3.982 4.550 -0.443 0.000 0.286 111 Y C 2.822 178.733 175.900 0.018 0.000 1.155 111 Y CA 1.939 60.136 58.100 0.161 0.000 1.164 111 Y CB -0.175 38.387 38.460 0.171 0.000 0.978 111 Y HN 0.090 nan 8.280 nan 0.000 0.513 112 S N -0.284 115.535 115.700 0.199 0.000 2.383 112 S HA -0.236 3.970 4.470 -0.441 0.000 0.229 112 S C 1.818 176.416 174.600 -0.003 0.000 1.030 112 S CA 1.469 59.730 58.200 0.102 0.000 1.002 112 S CB -0.346 62.903 63.200 0.080 0.000 0.829 112 S HN 0.469 nan 8.310 nan 0.000 0.467 113 E N 1.710 121.898 120.200 -0.021 0.000 2.072 113 E HA -0.154 3.932 4.350 -0.441 0.000 0.191 113 E C 2.110 178.630 176.600 -0.133 0.000 0.985 113 E CA 1.244 57.615 56.400 -0.049 0.000 0.801 113 E CB -0.424 29.273 29.700 -0.006 0.000 0.750 113 E HN 0.382 nan 8.360 nan 0.000 0.452 114 Q N 0.180 119.824 119.800 -0.260 0.000 2.061 114 Q HA -0.049 4.027 4.340 -0.441 0.000 0.204 114 Q C 1.982 177.714 176.000 -0.447 0.000 0.984 114 Q CA 2.313 57.793 55.803 -0.538 0.000 0.846 114 Q CB -0.738 27.195 28.738 -1.342 0.000 0.902 114 Q HN 0.313 nan 8.270 nan 0.000 0.421 115 A N 0.202 122.802 122.820 -0.367 0.000 2.015 115 A HA -0.155 3.900 4.320 -0.441 0.000 0.219 115 A C 2.120 179.669 177.584 -0.059 0.000 1.163 115 A CA 1.429 53.398 52.037 -0.113 0.000 0.646 115 A CB -0.584 18.441 19.000 0.041 0.000 0.806 115 A HN 0.416 nan 8.150 nan 0.000 0.448 116 R N -0.380 120.070 120.500 -0.083 0.000 2.081 116 R HA -0.097 3.978 4.340 -0.441 0.000 0.235 116 R C 2.300 178.519 176.300 -0.135 0.000 1.131 116 R CA 1.637 57.689 56.100 -0.080 0.000 0.960 116 R CB -0.195 30.066 30.300 -0.066 0.000 0.856 116 R HN 0.510 nan 8.270 nan 0.000 0.436 117 R N -1.575 118.808 120.500 -0.195 0.000 2.093 117 R HA -0.044 4.032 4.340 -0.441 0.000 0.224 117 R C 0.074 175.994 176.300 -0.633 0.000 1.101 117 R CA 0.964 56.826 56.100 -0.396 0.000 0.979 117 R CB 0.247 30.321 30.300 -0.378 0.000 0.877 117 R HN 0.201 nan 8.270 nan 0.000 0.441 118 Y N -0.801 119.454 120.300 -0.076 0.000 2.609 118 Y HA 0.274 4.566 4.550 -0.430 0.000 0.350 118 Y C -2.038 173.884 175.900 0.037 0.000 1.050 118 Y CA -2.237 55.872 58.100 0.015 0.000 1.290 118 Y CB 1.941 40.472 38.460 0.119 0.000 1.094 118 Y HN -0.082 nan 8.280 nan 0.000 0.583 119 P HA -0.068 nan 4.420 nan 0.000 0.234 119 P C 1.719 178.990 177.300 -0.049 0.000 1.167 119 P CA 1.130 64.239 63.100 0.015 0.000 0.763 119 P CB 0.401 32.091 31.700 -0.016 0.000 0.835 120 G N -0.668 108.075 108.800 -0.096 0.000 2.507 120 G HA2 -0.287 3.409 3.960 -0.441 0.000 0.221 120 G HA3 -0.287 3.409 3.960 -0.441 0.000 0.221 120 G C 1.179 175.572 174.900 -0.844 0.000 1.119 120 G CA 0.467 45.325 45.100 -0.403 0.000 0.751 120 G HN 0.214 nan 8.290 nan 0.000 0.574 121 F N 1.479 121.125 119.950 -0.507 0.000 2.216 121 F HA 0.048 4.303 4.527 -0.454 0.000 0.300 121 F C 2.962 178.738 175.800 -0.039 0.000 1.085 121 F CA 0.871 58.651 58.000 -0.367 0.000 1.326 121 F CB -0.049 38.737 39.000 -0.356 0.000 1.027 121 F HN 0.244 nan 8.300 nan 0.000 0.497 122 A N -0.470 122.403 122.820 0.088 0.000 1.969 122 A HA -0.217 3.839 4.320 -0.441 0.000 0.218 122 A C 1.796 179.395 177.584 0.025 0.000 1.169 122 A CA 1.898 54.004 52.037 0.115 0.000 0.635 122 A CB -0.856 18.183 19.000 0.065 0.000 0.810 122 A HN 0.377 nan 8.150 nan 0.000 0.445 123 D N -1.668 118.671 120.400 -0.100 0.000 2.144 123 D HA -0.169 4.207 4.640 -0.441 0.000 0.200 123 D C 1.566 177.883 176.300 0.029 0.000 0.978 123 D CA 1.263 55.219 54.000 -0.073 0.000 0.833 123 D CB -0.212 40.512 40.800 -0.128 0.000 0.961 123 D HN 0.468 nan 8.370 nan 0.000 0.470 124 Y N 0.945 121.256 120.300 0.017 0.000 2.207 124 Y HA -0.035 4.251 4.550 -0.440 0.000 0.287 124 Y C 2.410 178.326 175.900 0.025 0.000 1.156 124 Y CA 0.890 58.995 58.100 0.008 0.000 1.182 124 Y CB -0.885 37.580 38.460 0.008 0.000 0.979 124 Y HN 0.159 nan 8.280 nan 0.000 0.521 125 E N 0.120 120.437 120.200 0.194 0.000 2.152 125 E HA -0.144 3.941 4.350 -0.441 0.000 0.192 125 E C 1.992 178.608 176.600 0.027 0.000 0.983 125 E CA 0.705 57.135 56.400 0.049 0.000 0.818 125 E CB 0.082 29.756 29.700 -0.043 0.000 0.758 125 E HN 0.429 nan 8.360 nan 0.000 0.467 126 K N 0.511 120.936 120.400 0.041 0.000 2.057 126 K HA -0.120 3.936 4.320 -0.441 0.000 0.206 126 K C 2.043 178.658 176.600 0.024 0.000 1.050 126 K CA 0.942 57.242 56.287 0.022 0.000 0.935 126 K CB -0.049 32.461 32.500 0.017 0.000 0.715 126 K HN -0.002 nan 8.250 nan 0.000 0.439 127 K N 0.427 120.854 120.400 0.045 0.000 2.160 127 K HA -0.129 3.927 4.320 -0.441 0.000 0.206 127 K C 1.920 178.531 176.600 0.018 0.000 1.047 127 K CA 1.861 58.171 56.287 0.038 0.000 0.930 127 K CB -0.154 32.385 32.500 0.065 0.000 0.720 127 K HN 0.328 nan 8.250 nan 0.000 0.450 128 T N -2.121 112.443 114.554 0.017 0.000 3.105 128 T HA 0.331 4.417 4.350 -0.441 0.000 0.253 128 T C 0.485 175.174 174.700 -0.019 0.000 1.047 128 T CA -0.332 61.763 62.100 -0.007 0.000 0.944 128 T CB 0.291 69.149 68.868 -0.016 0.000 1.016 128 T HN 0.091 nan 8.240 nan 0.000 0.544 129 A N 0.874 123.685 122.820 -0.014 0.000 2.545 129 A HA 0.512 4.568 4.320 -0.441 0.000 0.253 129 A C 1.734 179.308 177.584 -0.017 0.000 1.074 129 A CA 0.336 52.362 52.037 -0.019 0.000 0.760 129 A CB -1.226 17.767 19.000 -0.012 0.000 1.005 129 A HN 1.494 nan 8.150 nan 0.000 0.506 130 G N 1.576 110.364 108.800 -0.020 0.000 2.176 130 G HA2 -0.270 3.426 3.960 -0.441 0.000 0.253 130 G HA3 -0.270 3.426 3.960 -0.441 0.000 0.253 130 G C 0.629 175.520 174.900 -0.016 0.000 0.979 130 G CA 0.681 45.771 45.100 -0.016 0.000 0.641 130 G HN 0.734 nan 8.290 nan 0.000 0.530 131 I N -0.318 120.240 120.570 -0.020 0.000 3.345 131 I HA 0.336 4.241 4.170 -0.441 0.000 0.258 131 I C 1.201 177.303 176.117 -0.026 0.000 1.134 131 I CA 0.762 62.050 61.300 -0.019 0.000 1.457 131 I CB 0.335 38.325 38.000 -0.018 0.000 1.425 131 I HN 0.355 nan 8.210 nan 0.000 0.461 132 R N 0.027 120.504 120.500 -0.038 0.000 2.680 132 R HA 0.494 4.570 4.340 -0.441 0.000 0.269 132 R C -1.399 174.858 176.300 -0.071 0.000 1.026 132 R CA -0.629 55.439 56.100 -0.053 0.000 0.889 132 R CB 1.343 31.605 30.300 -0.064 0.000 1.241 132 R HN -0.263 nan 8.270 nan 0.000 0.463 133 T N 2.862 117.365 114.554 -0.085 0.000 2.771 133 T HA 0.348 4.433 4.350 -0.441 0.000 0.291 133 T C 0.472 175.091 174.700 -0.135 0.000 0.954 133 T CA -0.493 61.543 62.100 -0.107 0.000 1.045 133 T CB 0.436 69.251 68.868 -0.087 0.000 0.917 133 T HN 0.340 nan 8.240 nan 0.000 0.484 134 I N 6.497 126.986 120.570 -0.135 0.000 2.581 134 I HA 0.131 4.036 4.170 -0.441 0.000 0.285 134 I C -1.905 174.182 176.117 -0.050 0.000 1.129 134 I CA -1.783 59.475 61.300 -0.071 0.000 1.397 134 I CB 0.522 38.562 38.000 0.066 0.000 1.399 134 I HN 0.319 nan 8.210 nan 0.000 0.537 135 P HA 0.127 nan 4.420 nan 0.000 0.271 135 P C -0.801 176.519 177.300 0.034 0.000 1.216 135 P CA -0.139 62.852 63.100 -0.182 0.000 0.776 135 P CB 0.851 32.170 31.700 -0.634 0.000 0.881 136 V N 4.583 124.537 119.914 0.067 0.000 2.459 136 V HA 0.366 4.222 4.120 -0.441 0.000 0.295 136 V C 0.171 176.306 176.094 0.070 0.000 1.029 136 V CA -0.506 61.806 62.300 0.020 0.000 0.874 136 V CB 1.217 33.036 31.823 -0.007 0.000 0.985 136 V HN 0.346 nan 8.190 nan 0.000 0.438 137 L N 3.748 125.027 121.223 0.094 0.000 2.334 137 L HA 0.820 4.896 4.340 -0.441 0.000 0.276 137 L C 0.261 177.226 176.870 0.158 0.000 1.014 137 L CA -0.742 54.189 54.840 0.152 0.000 0.815 137 L CB 1.933 44.115 42.059 0.206 0.000 1.268 137 L HN 0.695 nan 8.230 nan 0.000 0.428 138 A N 4.292 127.204 122.820 0.153 0.000 2.260 138 A HA 0.671 4.726 4.320 -0.441 0.000 0.308 138 A C -0.540 177.023 177.584 -0.035 0.000 1.254 138 A CA -0.428 51.634 52.037 0.040 0.000 0.874 138 A CB 0.209 19.269 19.000 0.100 0.000 1.153 138 A HN 0.657 nan 8.150 nan 0.000 0.527 139 L N 3.237 124.395 121.223 -0.108 0.000 2.264 139 L HA 0.380 4.455 4.340 -0.441 0.000 0.287 139 L C -0.202 176.620 176.870 -0.079 0.000 1.039 139 L CA -0.224 54.572 54.840 -0.074 0.000 0.829 139 L CB 1.241 43.248 42.059 -0.086 0.000 1.211 139 L HN 0.612 nan 8.230 nan 0.000 0.427 140 T N 2.748 117.279 114.554 -0.039 0.000 2.770 140 T HA 0.284 4.369 4.350 -0.441 0.000 0.283 140 T C 0.135 174.834 174.700 -0.002 0.000 0.988 140 T CA -0.553 61.520 62.100 -0.044 0.000 0.957 140 T CB 1.399 70.240 68.868 -0.045 0.000 0.930 140 T HN 0.458 nan 8.240 nan 0.000 0.443 141 R N 2.868 123.347 120.500 -0.036 0.000 2.502 141 R HA 0.227 4.303 4.340 -0.441 0.000 0.292 141 R C 0.535 176.797 176.300 -0.064 0.000 0.998 141 R CA 0.291 56.344 56.100 -0.079 0.000 1.056 141 R CB 0.154 30.183 30.300 -0.452 0.000 0.939 141 R HN 0.823 nan 8.270 nan 0.000 0.411 142 T N 0.000 114.551 114.554 -0.005 0.000 3.816 142 T HA 0.000 4.086 4.350 -0.441 0.000 0.228 142 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 142 T CB 0.000 68.869 68.868 0.001 0.000 0.612 142 T HN 0.000 nan 8.240 nan 0.000 0.658