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 1xmp_1_C DATA FIRST_RESID -7 DATA SEQUENCE SSHHHHHHMK SLVGVIMGST SDWETMKYAC DILDELNIPY EKKVVSAHRT DATA SEQUENCE PDYMFEYAET ARERGLKVII AGAGGAAHLP GMVAAKTNLP VIGVPVQSKA DATA SEQUENCE LNGLDSLLSI VQMPGGVPVA TVAIGKAGST NAGLLAAQIL GSFHDDIHDA DATA SEQUENCE LELRREAIEK DVRE 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 -7 S HA 0.000 nan 4.470 nan 0.000 0.327 -7 S C 0.000 174.612 174.600 0.021 0.000 1.055 -7 S CA 0.000 58.219 58.200 0.032 0.000 1.107 -7 S CB 0.000 63.234 63.200 0.057 0.000 0.593 -6 S N 2.982 118.681 115.700 -0.001 0.000 2.624 -6 S HA 0.543 5.013 4.470 0.000 0.000 0.263 -6 S C 0.329 174.907 174.600 -0.038 0.000 1.287 -6 S CA 0.305 58.422 58.200 -0.139 0.000 0.990 -6 S CB 0.235 63.373 63.200 -0.103 0.000 0.950 -6 S HN 1.486 nan 8.310 nan 0.000 0.561 -5 H N -2.702 116.253 119.070 -0.191 0.000 2.777 -5 H HA 0.420 4.976 4.556 -0.000 0.000 0.244 -5 H C 0.319 175.470 175.328 -0.296 0.000 1.185 -5 H CA -0.516 55.371 56.048 -0.267 0.000 0.945 -5 H CB -1.415 28.211 29.762 -0.226 0.000 1.994 -5 H HN 0.759 nan 8.280 nan 0.000 0.638 -4 H N 0.279 119.303 119.070 -0.078 0.000 2.460 -4 H HA -0.164 4.392 4.556 -0.000 0.000 0.297 -4 H C 1.321 176.634 175.328 -0.025 0.000 1.103 -4 H CA 1.986 58.022 56.048 -0.019 0.000 1.292 -4 H CB -0.035 29.725 29.762 -0.005 0.000 1.376 -4 H HN 0.894 nan 8.280 nan 0.000 0.531 -3 H N -1.885 117.143 119.070 -0.069 0.000 2.547 -3 H HA 0.119 4.675 4.556 -0.000 0.000 0.266 -3 H C -0.127 174.970 175.328 -0.385 0.000 0.988 -3 H CA 0.201 56.102 56.048 -0.244 0.000 1.147 -3 H CB -0.066 29.509 29.762 -0.310 0.000 1.365 -3 H HN 0.422 nan 8.280 nan 0.000 0.589 -2 H N 0.851 119.674 119.070 -0.412 0.000 2.792 -2 H HA 0.147 4.703 4.556 -0.000 0.000 0.298 -2 H C 0.167 175.336 175.328 -0.265 0.000 1.042 -2 H CA -0.741 55.067 56.048 -0.400 0.000 1.300 -2 H CB 0.662 30.012 29.762 -0.687 0.000 1.431 -2 H HN 0.332 nan 8.280 nan 0.000 0.496 -1 H N 1.995 121.124 119.070 0.098 0.000 2.422 -1 H HA -0.155 4.401 4.556 -0.000 0.000 0.298 -1 H C 1.975 177.324 175.328 0.035 0.000 1.098 -1 H CA 1.490 57.584 56.048 0.077 0.000 1.315 -1 H CB 0.076 29.904 29.762 0.110 0.000 1.382 -1 H HN 0.794 nan 8.280 nan 0.000 0.523 0 H N -1.074 118.066 119.070 0.117 0.000 2.559 0 H HA 0.023 4.579 4.556 0.000 0.000 0.273 0 H C 1.137 176.424 175.328 -0.067 0.000 1.000 0 H CA 0.531 56.586 56.048 0.012 0.000 1.195 0 H CB 0.059 29.805 29.762 -0.027 0.000 1.368 0 H HN 0.172 nan 8.280 nan 0.000 0.592 1 M N 0.951 120.241 119.600 -0.517 0.000 2.371 1 M HA 0.195 4.675 4.480 0.000 0.000 0.246 1 M C 0.223 176.224 176.300 -0.499 0.000 1.103 1 M CA 0.013 54.975 55.300 -0.563 0.000 1.010 1 M CB 0.280 32.433 32.600 -0.746 0.000 1.457 1 M HN 0.054 nan 8.290 nan 0.000 0.486 2 K N 1.296 121.600 120.400 -0.160 0.000 2.298 2 K HA 0.238 4.558 4.320 0.000 0.000 0.280 2 K C 0.279 176.881 176.600 0.003 0.000 1.032 2 K CA -0.122 56.180 56.287 0.025 0.000 0.958 2 K CB 0.792 33.364 32.500 0.120 0.000 0.978 2 K HN -0.040 nan 8.250 nan 0.000 0.472 3 S N 2.625 118.350 115.700 0.041 0.000 2.563 3 S HA -0.025 4.445 4.470 0.000 0.000 0.294 3 S C 1.159 175.795 174.600 0.060 0.000 1.279 3 S CA -0.082 58.146 58.200 0.047 0.000 1.069 3 S CB 0.177 63.422 63.200 0.075 0.000 0.828 3 S HN 0.464 nan 8.310 nan 0.000 0.497 4 L N 3.083 124.353 121.223 0.078 0.000 2.575 4 L HA 0.246 4.586 4.340 0.000 0.000 0.228 4 L C -0.294 176.631 176.870 0.092 0.000 1.075 4 L CA 0.213 55.100 54.840 0.078 0.000 0.867 4 L CB 0.357 42.465 42.059 0.081 0.000 1.097 4 L HN 0.378 nan 8.230 nan 0.000 0.485 5 V N -0.217 119.777 119.914 0.134 0.000 2.588 5 V HA 0.617 4.737 4.120 0.000 0.000 0.304 5 V C 0.049 176.259 176.094 0.193 0.000 1.042 5 V CA -0.711 61.673 62.300 0.140 0.000 0.877 5 V CB 1.596 33.492 31.823 0.122 0.000 0.996 5 V HN 0.108 nan 8.190 nan 0.000 0.425 6 G N 2.699 111.611 108.800 0.188 0.000 2.368 6 G HA2 0.585 4.545 3.960 0.000 0.000 0.320 6 G HA3 0.585 4.545 3.960 0.000 0.000 0.320 6 G C -0.975 174.042 174.900 0.196 0.000 1.158 6 G CA -0.404 44.853 45.100 0.262 0.000 0.912 6 G HN 0.555 nan 8.290 nan 0.000 0.456 7 V N 4.685 124.708 119.914 0.182 0.000 2.334 7 V HA 0.520 4.640 4.120 0.000 0.000 0.281 7 V C 0.318 176.457 176.094 0.075 0.000 1.016 7 V CA -0.545 61.830 62.300 0.125 0.000 0.832 7 V CB 0.509 32.416 31.823 0.141 0.000 0.999 7 V HN 0.745 nan 8.190 nan 0.000 0.439 8 I N 3.210 123.787 120.570 0.012 0.000 3.002 8 I HA 0.906 5.076 4.170 0.000 0.000 0.310 8 I C -0.672 175.439 176.117 -0.011 0.000 1.087 8 I CA -1.006 60.250 61.300 -0.074 0.000 1.017 8 I CB 2.567 40.405 38.000 -0.271 0.000 1.226 8 I HN 0.682 nan 8.210 nan 0.000 0.443 9 M N 1.576 121.167 119.600 -0.016 0.000 2.490 9 M HA 0.452 4.932 4.480 0.000 0.000 0.286 9 M C -0.213 176.091 176.300 0.007 0.000 1.185 9 M CA -0.533 54.781 55.300 0.023 0.000 0.912 9 M CB 1.773 34.429 32.600 0.092 0.000 1.744 9 M HN 0.730 nan 8.290 nan 0.000 0.494 10 G N 1.319 110.123 108.800 0.007 0.000 2.484 10 G HA2 0.137 4.097 3.960 0.000 0.000 0.218 10 G HA3 0.137 4.097 3.960 0.000 0.000 0.218 10 G C 0.349 175.262 174.900 0.023 0.000 1.130 10 G CA 1.015 46.116 45.100 0.001 0.000 0.784 10 G HN 1.055 nan 8.290 nan 0.000 0.543 11 S N -2.142 113.582 115.700 0.039 0.000 2.607 11 S HA 0.436 4.906 4.470 0.000 0.000 0.273 11 S C 0.953 175.594 174.600 0.068 0.000 1.148 11 S CA 0.463 58.690 58.200 0.045 0.000 0.833 11 S CB 1.332 64.558 63.200 0.043 0.000 1.130 11 S HN 0.260 nan 8.310 nan 0.000 0.470 12 T N -0.652 113.937 114.554 0.058 0.000 2.833 12 T HA -0.128 4.222 4.350 0.000 0.000 0.269 12 T C 2.063 176.848 174.700 0.142 0.000 1.054 12 T CA 1.804 63.951 62.100 0.079 0.000 1.135 12 T CB -1.137 67.753 68.868 0.037 0.000 0.869 12 T HN 1.104 nan 8.240 nan 0.000 0.466 13 S N 2.020 117.783 115.700 0.105 0.000 2.419 13 S HA -0.174 4.296 4.470 0.000 0.000 0.233 13 S C 1.618 176.289 174.600 0.119 0.000 1.016 13 S CA 1.190 59.453 58.200 0.104 0.000 0.974 13 S CB -0.718 62.522 63.200 0.067 0.000 0.786 13 S HN 0.478 nan 8.310 nan 0.000 0.492 14 D N 0.490 120.965 120.400 0.124 0.000 2.309 14 D HA -0.094 4.546 4.640 0.000 0.000 0.212 14 D C 1.362 177.768 176.300 0.176 0.000 0.968 14 D CA 0.644 54.718 54.000 0.122 0.000 0.882 14 D CB -0.501 40.362 40.800 0.106 0.000 0.918 14 D HN 0.693 nan 8.370 nan 0.000 0.503 15 W N 1.805 123.115 121.300 0.017 0.000 2.374 15 W HA -0.176 4.484 4.660 -0.000 0.000 0.288 15 W C 1.536 178.063 176.519 0.013 0.000 1.218 15 W CA 0.572 57.923 57.345 0.011 0.000 1.245 15 W CB 0.265 29.728 29.460 0.005 0.000 1.126 15 W HN -0.115 nan 8.180 nan 0.000 0.545 16 E N -0.050 120.116 120.200 -0.057 0.000 2.171 16 E HA -0.180 4.170 4.350 0.000 0.000 0.197 16 E C 1.998 178.545 176.600 -0.088 0.000 0.997 16 E CA 2.003 58.320 56.400 -0.139 0.000 0.810 16 E CB -0.493 29.204 29.700 -0.005 0.000 0.738 16 E HN 0.246 nan 8.360 nan 0.000 0.467 17 T N 0.355 114.897 114.554 -0.020 0.000 2.901 17 T HA -0.001 4.349 4.350 0.000 0.000 0.252 17 T C 1.694 176.414 174.700 0.033 0.000 1.035 17 T CA 0.604 62.743 62.100 0.065 0.000 1.142 17 T CB 0.056 68.946 68.868 0.036 0.000 0.869 17 T HN 0.044 nan 8.240 nan 0.000 0.442 18 M N 2.099 121.652 119.600 -0.078 0.000 2.476 18 M HA 0.064 4.543 4.480 0.000 0.000 0.262 18 M C 2.099 178.194 176.300 -0.341 0.000 1.079 18 M CA 0.930 56.189 55.300 -0.069 0.000 1.104 18 M CB -1.002 31.680 32.600 0.136 0.000 1.409 18 M HN 0.398 nan 8.290 nan 0.000 0.467 19 K N -0.339 119.491 120.400 -0.950 0.000 2.152 19 K HA -0.201 4.119 4.320 0.000 0.000 0.206 19 K C 1.659 177.871 176.600 -0.647 0.000 1.048 19 K CA 1.599 57.121 56.287 -1.275 0.000 0.933 19 K CB -0.849 30.689 32.500 -1.604 0.000 0.721 19 K HN 0.242 nan 8.250 nan 0.000 0.447 20 Y N 1.614 121.714 120.300 -0.334 0.000 2.181 20 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 20 Y C 2.913 178.713 175.900 -0.166 0.000 1.146 20 Y CA 1.182 59.160 58.100 -0.203 0.000 1.164 20 Y CB -0.407 37.958 38.460 -0.159 0.000 0.982 20 Y HN 0.226 nan 8.280 nan 0.000 0.515 21 A N -0.714 122.093 122.820 -0.023 0.000 1.908 21 A HA -0.220 4.100 4.320 0.000 0.000 0.218 21 A C 2.263 179.736 177.584 -0.185 0.000 1.181 21 A CA 1.858 53.848 52.037 -0.077 0.000 0.627 21 A CB -1.446 17.515 19.000 -0.064 0.000 0.818 21 A HN 0.593 nan 8.150 nan 0.000 0.445 22 C N -0.442 118.715 119.300 -0.238 0.000 2.440 22 C HA -0.070 4.390 4.460 0.000 0.000 0.278 22 C C 2.318 177.172 174.990 -0.226 0.000 1.295 22 C CA 0.883 59.661 59.018 -0.400 0.000 1.738 22 C CB -1.188 26.489 27.740 -0.104 0.000 1.987 22 C HN 0.594 nan 8.230 nan 0.000 0.492 23 D N 1.160 121.478 120.400 -0.138 0.000 2.123 23 D HA -0.093 4.547 4.640 0.000 0.000 0.196 23 D C 2.045 178.320 176.300 -0.042 0.000 0.992 23 D CA 1.066 55.024 54.000 -0.070 0.000 0.833 23 D CB -0.335 40.409 40.800 -0.094 0.000 0.954 23 D HN 0.292 nan 8.370 nan 0.000 0.455 24 I N 0.767 121.303 120.570 -0.058 0.000 2.179 24 I HA -0.201 3.969 4.170 0.000 0.000 0.242 24 I C 2.517 178.610 176.117 -0.040 0.000 1.088 24 I CA 0.793 62.069 61.300 -0.039 0.000 1.357 24 I CB -0.943 37.033 38.000 -0.040 0.000 1.051 24 I HN 0.072 nan 8.210 nan 0.000 0.409 25 L N 0.122 121.285 121.223 -0.100 0.000 2.046 25 L HA -0.230 4.110 4.340 0.000 0.000 0.208 25 L C 2.287 179.201 176.870 0.074 0.000 1.077 25 L CA 1.246 56.051 54.840 -0.058 0.000 0.747 25 L CB -0.752 41.161 42.059 -0.243 0.000 0.896 25 L HN 0.213 nan 8.230 nan 0.000 0.432 26 D N 0.140 120.604 120.400 0.108 0.000 2.092 26 D HA -0.258 4.382 4.640 0.000 0.000 0.193 26 D C 1.994 178.338 176.300 0.073 0.000 0.994 26 D CA 1.483 55.572 54.000 0.150 0.000 0.828 26 D CB -0.170 40.713 40.800 0.138 0.000 0.963 26 D HN 0.375 nan 8.370 nan 0.000 0.450 27 E N 0.189 120.413 120.200 0.041 0.000 2.097 27 E HA -0.174 4.176 4.350 0.000 0.000 0.196 27 E C 1.815 178.429 176.600 0.024 0.000 1.000 27 E CA 0.791 57.206 56.400 0.025 0.000 0.804 27 E CB -0.070 29.638 29.700 0.013 0.000 0.740 27 E HN 0.254 nan 8.360 nan 0.000 0.454 28 L N 0.619 121.857 121.223 0.026 0.000 2.592 28 L HA 0.093 4.433 4.340 0.000 0.000 0.227 28 L C 0.078 176.967 176.870 0.032 0.000 1.127 28 L CA -0.180 54.674 54.840 0.023 0.000 0.884 28 L CB -0.100 41.969 42.059 0.018 0.000 1.065 28 L HN 0.102 nan 8.230 nan 0.000 0.457 29 N N 0.849 119.576 118.700 0.045 0.000 2.735 29 N HA -0.189 4.551 4.740 0.000 0.000 0.248 29 N C -0.269 175.272 175.510 0.051 0.000 1.083 29 N CA 0.855 53.932 53.050 0.044 0.000 0.703 29 N CB -1.455 37.045 38.487 0.021 0.000 1.005 29 N HN 0.352 nan 8.380 nan 0.000 0.550 30 I N 1.672 122.293 120.570 0.086 0.000 2.315 30 I HA 0.229 4.399 4.170 0.000 0.000 0.291 30 I C -1.785 174.432 176.117 0.167 0.000 1.006 30 I CA -1.759 59.599 61.300 0.097 0.000 1.265 30 I CB 1.284 39.339 38.000 0.090 0.000 1.387 30 I HN -0.196 nan 8.210 nan 0.000 0.475 31 P HA 0.149 nan 4.420 nan 0.000 0.271 31 P C -1.473 175.904 177.300 0.129 0.000 1.216 31 P CA 0.247 63.353 63.100 0.011 0.000 0.771 31 P CB 0.488 32.130 31.700 -0.097 0.000 0.864 32 Y N -0.893 119.407 120.300 0.001 0.000 2.705 32 Y HA 0.663 5.213 4.550 -0.000 0.000 0.332 32 Y C -0.990 174.943 175.900 0.054 0.000 1.221 32 Y CA -1.348 56.776 58.100 0.039 0.000 1.059 32 Y CB 1.226 39.719 38.460 0.054 0.000 1.298 32 Y HN 0.487 nan 8.280 nan 0.000 0.459 33 E N 1.184 121.514 120.200 0.216 0.000 2.312 33 E HA 0.627 4.977 4.350 0.000 0.000 0.267 33 E C -1.909 174.861 176.600 0.283 0.000 0.894 33 E CA -1.387 55.097 56.400 0.140 0.000 0.773 33 E CB 3.004 32.787 29.700 0.138 0.000 1.241 33 E HN 0.699 nan 8.360 nan 0.000 0.432 34 K N 1.866 122.370 120.400 0.174 0.000 2.443 34 K HA 0.576 4.896 4.320 0.000 0.000 0.252 34 K C -0.945 175.653 176.600 -0.004 0.000 0.933 34 K CA -1.147 55.218 56.287 0.131 0.000 0.792 34 K CB 1.901 34.491 32.500 0.150 0.000 1.185 34 K HN 0.313 nan 8.250 nan 0.000 0.425 35 K N 1.873 122.254 120.400 -0.032 0.000 2.532 35 K HA 0.276 4.596 4.320 0.000 0.000 0.265 35 K C -0.994 175.563 176.600 -0.071 0.000 0.948 35 K CA -0.965 55.284 56.287 -0.063 0.000 0.842 35 K CB 2.522 34.987 32.500 -0.059 0.000 1.392 35 K HN 0.413 nan 8.250 nan 0.000 0.436 36 V N 2.102 121.996 119.914 -0.034 0.000 2.455 36 V HA 0.236 4.356 4.120 0.000 0.000 0.273 36 V C -0.261 175.860 176.094 0.046 0.000 1.045 36 V CA -0.498 61.800 62.300 -0.003 0.000 0.976 36 V CB 1.029 32.855 31.823 0.005 0.000 0.993 36 V HN 0.405 nan 8.190 nan 0.000 0.475 37 V N 4.361 124.261 119.914 -0.024 0.000 2.488 37 V HA 0.371 4.491 4.120 0.000 0.000 0.293 37 V C -0.102 175.979 176.094 -0.022 0.000 1.027 37 V CA -0.313 61.964 62.300 -0.038 0.000 0.862 37 V CB 1.967 33.588 31.823 -0.338 0.000 1.008 37 V HN 0.804 nan 8.190 nan 0.000 0.428 38 S N 3.311 119.035 115.700 0.040 0.000 2.442 38 S HA 0.637 5.107 4.470 0.000 0.000 0.297 38 S C 1.242 175.823 174.600 -0.032 0.000 1.131 38 S CA 0.189 58.388 58.200 -0.002 0.000 1.092 38 S CB 1.712 64.928 63.200 0.027 0.000 0.998 38 S HN 0.998 nan 8.310 nan 0.000 0.478 39 A N 4.393 127.129 122.820 -0.140 0.000 1.933 39 A HA -0.081 4.239 4.320 0.000 0.000 0.218 39 A C 1.636 179.130 177.584 -0.150 0.000 1.175 39 A CA 1.494 53.414 52.037 -0.195 0.000 0.628 39 A CB -0.640 18.144 19.000 -0.361 0.000 0.814 39 A HN 0.950 nan 8.150 nan 0.000 0.444 40 H N -1.480 117.597 119.070 0.010 0.000 2.557 40 H HA 0.193 4.750 4.556 0.000 0.000 0.281 40 H C 1.987 177.312 175.328 -0.006 0.000 0.990 40 H CA 0.907 56.950 56.048 -0.007 0.000 1.278 40 H CB 0.062 29.802 29.762 -0.037 0.000 1.451 40 H HN 0.499 nan 8.280 nan 0.000 0.516 41 R N 0.599 121.161 120.500 0.104 0.000 2.237 41 R HA 0.052 4.392 4.340 0.000 0.000 0.195 41 R C 0.448 176.778 176.300 0.049 0.000 0.956 41 R CA 1.166 57.304 56.100 0.063 0.000 1.029 41 R CB 0.517 30.846 30.300 0.049 0.000 0.972 41 R HN 0.156 nan 8.270 nan 0.000 0.493 42 T N -1.587 113.007 114.554 0.066 0.000 3.585 42 T HA 0.255 4.605 4.350 0.000 0.000 0.252 42 T C -2.174 172.584 174.700 0.097 0.000 1.382 42 T CA -1.576 60.584 62.100 0.100 0.000 1.584 42 T CB 1.244 70.230 68.868 0.197 0.000 0.892 42 T HN -0.142 nan 8.240 nan 0.000 0.671 43 P HA -0.061 nan 4.420 nan 0.000 0.217 43 P C 0.880 178.108 177.300 -0.120 0.000 1.150 43 P CA 1.072 64.129 63.100 -0.072 0.000 0.832 43 P CB 0.311 31.939 31.700 -0.121 0.000 0.787 44 D N -1.212 119.160 120.400 -0.046 0.000 2.117 44 D HA -0.168 4.472 4.640 0.000 0.000 0.198 44 D C 2.006 178.403 176.300 0.163 0.000 0.982 44 D CA 0.990 54.993 54.000 0.004 0.000 0.828 44 D CB -0.918 39.900 40.800 0.030 0.000 0.967 44 D HN 0.144 nan 8.370 nan 0.000 0.464 45 Y N 1.417 121.742 120.300 0.043 0.000 2.224 45 Y HA -0.163 4.387 4.550 -0.000 0.000 0.289 45 Y C 2.283 178.273 175.900 0.149 0.000 1.146 45 Y CA 1.251 59.402 58.100 0.086 0.000 1.182 45 Y CB -0.425 38.064 38.460 0.049 0.000 0.983 45 Y HN -0.113 nan 8.280 nan 0.000 0.524 46 M N -1.460 118.185 119.600 0.075 0.000 2.086 46 M HA -0.230 4.250 4.480 0.000 0.000 0.261 46 M C 1.719 178.165 176.300 0.243 0.000 1.067 46 M CA 2.012 57.348 55.300 0.061 0.000 1.116 46 M CB -0.502 32.159 32.600 0.101 0.000 1.348 46 M HN 0.214 nan 8.290 nan 0.000 0.407 47 F N 1.464 121.432 119.950 0.029 0.000 2.126 47 F HA -0.183 4.344 4.527 0.000 0.000 0.299 47 F C 2.305 178.120 175.800 0.026 0.000 1.096 47 F CA 1.757 59.777 58.000 0.032 0.000 1.255 47 F CB -1.066 37.958 39.000 0.039 0.000 0.997 47 F HN 0.314 nan 8.300 nan 0.000 0.479 48 E N -1.356 118.985 120.200 0.235 0.000 2.058 48 E HA -0.294 4.056 4.350 0.000 0.000 0.194 48 E C 2.099 178.728 176.600 0.049 0.000 0.997 48 E CA 1.623 58.101 56.400 0.130 0.000 0.801 48 E CB -0.556 29.244 29.700 0.166 0.000 0.746 48 E HN 0.470 nan 8.360 nan 0.000 0.450 49 Y N 1.098 121.335 120.300 -0.105 0.000 2.128 49 Y HA -0.287 4.263 4.550 0.000 0.000 0.284 49 Y C 2.254 178.107 175.900 -0.079 0.000 1.154 49 Y CA 1.722 59.729 58.100 -0.155 0.000 1.149 49 Y CB -0.348 37.924 38.460 -0.313 0.000 0.976 49 Y HN 0.018 nan 8.280 nan 0.000 0.505 50 A N 0.144 123.002 122.820 0.064 0.000 1.877 50 A HA -0.218 4.102 4.320 0.000 0.000 0.216 50 A C 2.071 179.595 177.584 -0.100 0.000 1.186 50 A CA 1.911 53.941 52.037 -0.012 0.000 0.620 50 A CB -0.856 18.147 19.000 0.005 0.000 0.822 50 A HN 0.628 nan 8.150 nan 0.000 0.443 51 E N -0.791 119.358 120.200 -0.085 0.000 2.070 51 E HA -0.188 4.162 4.350 0.000 0.000 0.197 51 E C 2.045 178.588 176.600 -0.095 0.000 1.004 51 E CA 1.908 58.257 56.400 -0.086 0.000 0.805 51 E CB -0.264 29.409 29.700 -0.046 0.000 0.744 51 E HN 0.837 nan 8.360 nan 0.000 0.451 52 T N -2.252 112.228 114.554 -0.122 0.000 3.107 52 T HA 0.339 4.689 4.350 0.000 0.000 0.249 52 T C 1.796 176.387 174.700 -0.181 0.000 1.096 52 T CA 0.375 62.398 62.100 -0.129 0.000 1.012 52 T CB 0.401 69.203 68.868 -0.109 0.000 0.977 52 T HN 0.140 nan 8.240 nan 0.000 0.527 53 A N 2.576 125.249 122.820 -0.246 0.000 1.892 53 A HA -0.138 4.182 4.320 0.000 0.000 0.218 53 A C 2.494 179.993 177.584 -0.142 0.000 1.188 53 A CA 1.847 53.727 52.037 -0.262 0.000 0.631 53 A CB -0.776 18.079 19.000 -0.241 0.000 0.822 53 A HN 0.532 nan 8.150 nan 0.000 0.447 54 R N -0.304 120.132 120.500 -0.105 0.000 2.075 54 R HA -0.123 4.217 4.340 0.000 0.000 0.232 54 R C 2.027 178.288 176.300 -0.065 0.000 1.126 54 R CA 1.590 57.645 56.100 -0.074 0.000 0.963 54 R CB -0.267 29.994 30.300 -0.065 0.000 0.858 54 R HN 0.676 nan 8.270 nan 0.000 0.435 55 E N -0.043 120.117 120.200 -0.066 0.000 2.160 55 E HA -0.180 4.170 4.350 0.000 0.000 0.195 55 E C 1.842 178.416 176.600 -0.043 0.000 0.991 55 E CA 1.098 57.468 56.400 -0.050 0.000 0.810 55 E CB 0.014 29.686 29.700 -0.047 0.000 0.742 55 E HN 0.303 nan 8.360 nan 0.000 0.466 56 R N -0.494 119.972 120.500 -0.057 0.000 2.323 56 R HA 0.032 4.372 4.340 0.000 0.000 0.198 56 R C 1.108 177.395 176.300 -0.022 0.000 0.988 56 R CA 0.559 56.635 56.100 -0.039 0.000 1.041 56 R CB 0.266 30.525 30.300 -0.069 0.000 0.926 56 R HN 0.298 nan 8.270 nan 0.000 0.476 57 G N 0.994 109.775 108.800 -0.031 0.000 2.176 57 G HA2 -0.265 3.695 3.960 0.000 0.000 0.253 57 G HA3 -0.265 3.695 3.960 0.000 0.000 0.253 57 G C 0.184 175.077 174.900 -0.011 0.000 0.979 57 G CA -0.328 44.761 45.100 -0.019 0.000 0.641 57 G HN 0.178 nan 8.290 nan 0.000 0.530 58 L N 0.042 121.252 121.223 -0.021 0.000 2.490 58 L HA 0.218 4.558 4.340 0.000 0.000 0.274 58 L C 1.664 178.529 176.870 -0.008 0.000 1.201 58 L CA 0.093 54.931 54.840 -0.004 0.000 0.869 58 L CB 0.551 42.598 42.059 -0.019 0.000 1.123 58 L HN -0.003 nan 8.230 nan 0.000 0.484 59 K N 1.979 122.387 120.400 0.013 0.000 2.335 59 K HA 0.264 4.584 4.320 0.000 0.000 0.195 59 K C -0.330 176.278 176.600 0.014 0.000 1.058 59 K CA 0.471 56.761 56.287 0.005 0.000 0.988 59 K CB 1.008 33.519 32.500 0.018 0.000 0.880 59 K HN 0.380 nan 8.250 nan 0.000 0.513 60 V N 1.840 121.774 119.914 0.033 0.000 2.851 60 V HA 0.415 4.535 4.120 0.000 0.000 0.307 60 V C -0.724 175.406 176.094 0.060 0.000 1.129 60 V CA -0.867 61.456 62.300 0.039 0.000 0.932 60 V CB 2.615 34.462 31.823 0.041 0.000 1.024 60 V HN -0.032 nan 8.190 nan 0.000 0.426 61 I N 4.476 125.084 120.570 0.063 0.000 2.404 61 I HA 0.520 4.690 4.170 0.000 0.000 0.293 61 I C -0.700 175.458 176.117 0.068 0.000 0.992 61 I CA -0.458 60.899 61.300 0.095 0.000 1.149 61 I CB 1.849 39.925 38.000 0.126 0.000 1.315 61 I HN 0.429 nan 8.210 nan 0.000 0.446 62 I N 5.780 126.391 120.570 0.068 0.000 2.339 62 I HA 0.560 4.730 4.170 0.000 0.000 0.290 62 I C 0.007 176.151 176.117 0.044 0.000 0.994 62 I CA -0.290 61.037 61.300 0.045 0.000 1.191 62 I CB 1.533 39.551 38.000 0.030 0.000 1.343 62 I HN 0.600 nan 8.210 nan 0.000 0.458 63 A N 4.921 127.761 122.820 0.034 0.000 2.343 63 A HA 0.819 5.139 4.320 0.000 0.000 0.308 63 A C -0.190 177.409 177.584 0.025 0.000 1.092 63 A CA -0.515 51.536 52.037 0.024 0.000 0.751 63 A CB 1.330 20.342 19.000 0.021 0.000 1.203 63 A HN 0.779 nan 8.150 nan 0.000 0.452 64 G N 0.466 109.283 108.800 0.029 0.000 2.416 64 G HA2 0.814 4.774 3.960 0.000 0.000 0.329 64 G HA3 0.814 4.774 3.960 0.000 0.000 0.329 64 G C -0.440 174.476 174.900 0.026 0.000 1.173 64 G CA 0.027 45.146 45.100 0.032 0.000 0.929 64 G HN 1.837 nan 8.290 nan 0.000 0.475 65 A N 0.424 123.259 122.820 0.025 0.000 2.594 65 A HA 0.916 5.236 4.320 0.000 0.000 0.296 65 A C -0.202 177.398 177.584 0.026 0.000 1.061 65 A CA -0.047 52.002 52.037 0.020 0.000 0.689 65 A CB 1.523 20.531 19.000 0.012 0.000 1.280 65 A HN 1.744 nan 8.150 nan 0.000 0.406 66 G N -0.691 108.124 108.800 0.024 0.000 2.537 66 G HA2 0.817 4.777 3.960 0.000 0.000 0.308 66 G HA3 0.817 4.777 3.960 0.000 0.000 0.308 66 G C 0.608 175.523 174.900 0.024 0.000 1.237 66 G CA 0.247 45.361 45.100 0.025 0.000 0.968 66 G HN 2.451 nan 8.290 nan 0.000 0.481 67 G N 0.069 108.883 108.800 0.024 0.000 2.523 67 G HA2 0.219 4.179 3.960 0.000 0.000 0.271 67 G HA3 0.219 4.179 3.960 0.000 0.000 0.271 67 G C 0.879 175.798 174.900 0.031 0.000 1.146 67 G CA 0.540 45.653 45.100 0.021 0.000 0.961 67 G HN 2.151 nan 8.290 nan 0.000 0.549 68 A N 0.861 123.685 122.820 0.007 0.000 2.906 68 A HA 0.692 5.012 4.320 0.000 0.000 0.289 68 A C 0.828 178.392 177.584 -0.032 0.000 1.675 68 A CA 1.456 53.492 52.037 -0.002 0.000 1.372 68 A CB -0.822 18.110 19.000 -0.114 0.000 1.091 68 A HN 2.325 nan 8.150 nan 0.000 0.579 69 A N 2.262 125.153 122.820 0.118 0.000 2.798 69 A HA 0.435 4.755 4.320 0.000 0.000 0.316 69 A C 0.538 178.263 177.584 0.235 0.000 1.506 69 A CA -0.347 51.753 52.037 0.106 0.000 1.162 69 A CB -0.641 18.406 19.000 0.079 0.000 1.138 69 A HN 0.916 nan 8.150 nan 0.000 0.532 70 H N 1.697 120.777 119.070 0.016 0.000 2.592 70 H HA 0.003 4.559 4.556 -0.000 0.000 0.265 70 H C 1.750 177.053 175.328 -0.042 0.000 0.955 70 H CA 0.199 56.248 56.048 0.002 0.000 1.175 70 H CB 0.459 30.239 29.762 0.029 0.000 1.433 70 H HN 0.639 nan 8.280 nan 0.000 0.537 71 L N 2.491 123.734 121.223 0.033 0.000 1.989 71 L HA -0.083 4.257 4.340 0.000 0.000 0.211 71 L C -0.967 175.925 176.870 0.036 0.000 1.071 71 L CA 1.838 56.680 54.840 0.004 0.000 0.749 71 L CB -0.897 41.142 42.059 -0.034 0.000 0.890 71 L HN 0.065 nan 8.230 nan 0.000 0.431 72 P HA -0.107 nan 4.420 nan 0.000 0.215 72 P C 1.614 178.936 177.300 0.037 0.000 1.157 72 P CA 1.911 65.033 63.100 0.036 0.000 0.868 72 P CB -0.433 31.288 31.700 0.034 0.000 0.788 73 G N -0.929 107.897 108.800 0.042 0.000 2.408 73 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 73 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 73 G C 1.407 176.326 174.900 0.032 0.000 1.150 73 G CA 0.774 45.891 45.100 0.028 0.000 0.776 73 G HN 0.099 nan 8.290 nan 0.000 0.542 74 M N 0.437 120.076 119.600 0.065 0.000 2.254 74 M HA 0.080 4.560 4.480 0.000 0.000 0.265 74 M C 2.700 179.044 176.300 0.074 0.000 1.066 74 M CA 0.503 55.868 55.300 0.109 0.000 1.123 74 M CB -0.758 31.963 32.600 0.200 0.000 1.388 74 M HN 0.104 nan 8.290 nan 0.000 0.425 75 V N 0.613 120.565 119.914 0.064 0.000 2.307 75 V HA -0.205 3.915 4.120 0.000 0.000 0.245 75 V C 2.682 178.774 176.094 -0.004 0.000 1.045 75 V CA 1.793 64.118 62.300 0.043 0.000 1.024 75 V CB -1.259 30.605 31.823 0.068 0.000 0.651 75 V HN 0.468 nan 8.190 nan 0.000 0.449 76 A N -0.018 122.804 122.820 0.002 0.000 1.978 76 A HA -0.111 4.209 4.320 0.000 0.000 0.220 76 A C 2.329 179.890 177.584 -0.039 0.000 1.170 76 A CA 1.920 53.950 52.037 -0.013 0.000 0.636 76 A CB -0.646 18.353 19.000 -0.002 0.000 0.810 76 A HN 0.590 nan 8.150 nan 0.000 0.448 77 A N -1.424 121.367 122.820 -0.048 0.000 2.121 77 A HA -0.009 4.311 4.320 0.000 0.000 0.218 77 A C 1.852 179.346 177.584 -0.149 0.000 1.154 77 A CA 1.384 53.375 52.037 -0.077 0.000 0.679 77 A CB -0.073 18.893 19.000 -0.056 0.000 0.795 77 A HN 0.277 nan 8.150 nan 0.000 0.458 78 K N -1.068 119.222 120.400 -0.183 0.000 2.374 78 K HA 0.146 4.466 4.320 0.000 0.000 0.202 78 K C -0.094 176.412 176.600 -0.156 0.000 1.040 78 K CA 0.398 56.529 56.287 -0.260 0.000 1.085 78 K CB 0.668 32.913 32.500 -0.426 0.000 0.873 78 K HN 0.336 nan 8.250 nan 0.000 0.539 79 T N -0.736 113.758 114.554 -0.100 0.000 2.894 79 T HA 0.330 4.680 4.350 0.000 0.000 0.309 79 T C -0.553 174.115 174.700 -0.054 0.000 1.208 79 T CA -0.522 61.534 62.100 -0.073 0.000 1.016 79 T CB 1.217 70.049 68.868 -0.060 0.000 1.192 79 T HN -0.019 nan 8.240 nan 0.000 0.491 80 N N 1.801 120.472 118.700 -0.048 0.000 2.268 80 N HA 0.345 5.085 4.740 0.000 0.000 0.204 80 N C 0.099 175.592 175.510 -0.029 0.000 1.124 80 N CA -0.146 52.882 53.050 -0.036 0.000 0.838 80 N CB 0.090 38.556 38.487 -0.035 0.000 0.994 80 N HN 0.459 nan 8.380 nan 0.000 0.489 81 L N 1.633 122.838 121.223 -0.030 0.000 2.467 81 L HA 0.214 4.554 4.340 0.000 0.000 0.270 81 L C -1.874 174.991 176.870 -0.009 0.000 1.205 81 L CA -1.646 53.181 54.840 -0.021 0.000 0.828 81 L CB -0.007 42.040 42.059 -0.020 0.000 1.101 81 L HN -0.065 nan 8.230 nan 0.000 0.479 82 P HA 0.105 nan 4.420 nan 0.000 0.271 82 P C -0.936 176.372 177.300 0.013 0.000 1.216 82 P CA -0.084 63.019 63.100 0.005 0.000 0.771 82 P CB 0.848 32.553 31.700 0.008 0.000 0.864 83 V N 5.198 125.121 119.914 0.014 0.000 2.487 83 V HA 0.378 4.498 4.120 0.000 0.000 0.298 83 V C 0.318 176.424 176.094 0.020 0.000 1.028 83 V CA -0.536 61.778 62.300 0.023 0.000 0.860 83 V CB 1.554 33.390 31.823 0.023 0.000 0.991 83 V HN 0.384 nan 8.190 nan 0.000 0.427 84 I N 3.906 124.490 120.570 0.023 0.000 2.336 84 I HA 0.610 4.780 4.170 0.000 0.000 0.292 84 I C 0.773 176.902 176.117 0.019 0.000 0.991 84 I CA -0.222 61.088 61.300 0.018 0.000 1.227 84 I CB 1.716 39.725 38.000 0.015 0.000 1.366 84 I HN 0.716 nan 8.210 nan 0.000 0.466 85 G N 5.766 114.576 108.800 0.017 0.000 2.422 85 G HA2 0.552 4.512 3.960 0.000 0.000 0.317 85 G HA3 0.552 4.512 3.960 0.000 0.000 0.317 85 G C -0.785 174.124 174.900 0.014 0.000 1.210 85 G CA -0.324 44.788 45.100 0.019 0.000 0.930 85 G HN 0.349 nan 8.290 nan 0.000 0.468 86 V N 4.836 124.759 119.914 0.015 0.000 2.333 86 V HA 0.283 4.403 4.120 0.000 0.000 0.274 86 V C -2.087 174.015 176.094 0.013 0.000 1.028 86 V CA -1.739 60.566 62.300 0.010 0.000 0.851 86 V CB 1.650 33.479 31.823 0.010 0.000 1.000 86 V HN 0.574 nan 8.190 nan 0.000 0.456 87 P HA 0.193 nan 4.420 nan 0.000 0.276 87 P C -0.295 177.009 177.300 0.006 0.000 1.253 87 P CA -0.018 63.089 63.100 0.012 0.000 0.766 87 P CB 0.806 32.511 31.700 0.009 0.000 0.845 88 V N 4.569 124.490 119.914 0.013 0.000 2.583 88 V HA 0.079 4.199 4.120 0.000 0.000 0.287 88 V C 0.967 177.066 176.094 0.007 0.000 1.051 88 V CA -0.237 62.070 62.300 0.012 0.000 1.010 88 V CB 0.841 32.677 31.823 0.022 0.000 0.988 88 V HN 0.526 nan 8.190 nan 0.000 0.478 89 Q N 3.466 123.266 119.800 0.000 0.000 2.325 89 Q HA 0.139 4.479 4.340 0.000 0.000 0.256 89 Q C 0.412 176.414 176.000 0.005 0.000 1.142 89 Q CA -0.344 55.458 55.803 -0.002 0.000 0.902 89 Q CB 0.421 29.152 28.738 -0.011 0.000 1.350 89 Q HN 0.960 nan 8.270 nan 0.000 0.449 90 S N 2.741 118.445 115.700 0.007 0.000 2.603 90 S HA 0.099 4.569 4.470 0.000 0.000 0.268 90 S C 0.816 175.420 174.600 0.007 0.000 1.317 90 S CA -0.613 57.593 58.200 0.010 0.000 1.012 90 S CB 1.733 64.940 63.200 0.011 0.000 0.926 90 S HN 0.797 nan 8.310 nan 0.000 0.539 91 K N 0.995 121.399 120.400 0.008 0.000 1.973 91 K HA -0.097 4.223 4.320 0.000 0.000 0.212 91 K C 2.224 178.826 176.600 0.004 0.000 1.047 91 K CA 1.356 57.647 56.287 0.006 0.000 0.937 91 K CB -0.894 31.610 32.500 0.007 0.000 0.721 91 K HN 0.767 nan 8.250 nan 0.000 0.440 92 A N 0.401 123.223 122.820 0.004 0.000 1.872 92 A HA -0.034 4.286 4.320 0.000 0.000 0.214 92 A C 1.657 179.243 177.584 0.003 0.000 1.187 92 A CA 1.081 53.120 52.037 0.004 0.000 0.614 92 A CB -0.155 18.847 19.000 0.004 0.000 0.826 92 A HN 0.328 nan 8.150 nan 0.000 0.442 93 L N -0.290 120.935 121.223 0.005 0.000 2.728 93 L HA 0.253 4.593 4.340 0.000 0.000 0.238 93 L C -0.050 176.822 176.870 0.004 0.000 1.143 93 L CA 0.054 54.897 54.840 0.005 0.000 0.937 93 L CB -0.640 41.424 42.059 0.008 0.000 1.225 93 L HN 0.412 nan 8.230 nan 0.000 0.507 94 N N 0.817 119.518 118.700 0.002 0.000 2.725 94 N HA -0.233 4.507 4.740 0.000 0.000 0.249 94 N C 1.246 176.756 175.510 -0.001 0.000 1.103 94 N CA 1.053 54.102 53.050 -0.001 0.000 0.707 94 N CB -1.255 37.230 38.487 -0.004 0.000 1.043 94 N HN 0.534 nan 8.380 nan 0.000 0.553 95 G N -1.065 107.738 108.800 0.004 0.000 2.179 95 G HA2 -0.376 3.584 3.960 0.000 0.000 0.260 95 G HA3 -0.376 3.584 3.960 0.000 0.000 0.260 95 G C 0.870 175.775 174.900 0.008 0.000 0.977 95 G CA 0.638 45.741 45.100 0.006 0.000 0.641 95 G HN 0.476 nan 8.290 nan 0.000 0.533 96 L N 1.540 122.768 121.223 0.008 0.000 2.056 96 L HA 0.083 4.423 4.340 0.000 0.000 0.207 96 L C 2.548 179.428 176.870 0.017 0.000 1.078 96 L CA 3.141 57.987 54.840 0.010 0.000 0.749 96 L CB -0.480 41.584 42.059 0.008 0.000 0.901 96 L HN 0.398 nan 8.230 nan 0.000 0.433 97 D N -1.281 119.131 120.400 0.020 0.000 2.097 97 D HA -0.181 4.459 4.640 0.000 0.000 0.195 97 D C 1.906 178.229 176.300 0.040 0.000 0.989 97 D CA 1.715 55.733 54.000 0.030 0.000 0.827 97 D CB -0.918 39.899 40.800 0.028 0.000 0.966 97 D HN 0.371 nan 8.370 nan 0.000 0.456 98 S N 0.376 116.096 115.700 0.033 0.000 2.365 98 S HA -0.148 4.322 4.470 0.000 0.000 0.225 98 S C 1.809 176.431 174.600 0.037 0.000 1.039 98 S CA 1.082 59.304 58.200 0.037 0.000 1.033 98 S CB -0.570 62.645 63.200 0.025 0.000 0.887 98 S HN 0.272 nan 8.310 nan 0.000 0.447 99 L N 1.945 123.183 121.223 0.026 0.000 1.994 99 L HA -0.004 4.336 4.340 0.000 0.000 0.208 99 L C 2.035 178.921 176.870 0.026 0.000 1.071 99 L CA 1.661 56.513 54.840 0.021 0.000 0.745 99 L CB -0.834 41.233 42.059 0.012 0.000 0.892 99 L HN 0.289 nan 8.230 nan 0.000 0.431 100 L N -1.155 120.085 121.223 0.029 0.000 2.083 100 L HA -0.176 4.164 4.340 0.000 0.000 0.209 100 L C 2.442 179.336 176.870 0.041 0.000 1.083 100 L CA 1.299 56.157 54.840 0.030 0.000 0.752 100 L CB -0.759 41.316 42.059 0.028 0.000 0.899 100 L HN 0.231 nan 8.230 nan 0.000 0.433 101 S N -0.082 115.655 115.700 0.062 0.000 2.419 101 S HA -0.086 4.384 4.470 0.000 0.000 0.233 101 S C 1.880 176.526 174.600 0.077 0.000 1.016 101 S CA 1.197 59.454 58.200 0.094 0.000 0.974 101 S CB -0.123 63.172 63.200 0.157 0.000 0.786 101 S HN 0.316 nan 8.310 nan 0.000 0.492 102 I N -0.467 120.138 120.570 0.058 0.000 2.556 102 I HA 0.035 4.205 4.170 0.000 0.000 0.251 102 I C 2.202 178.335 176.117 0.027 0.000 1.105 102 I CA 0.451 61.777 61.300 0.044 0.000 1.436 102 I CB -0.238 37.785 38.000 0.039 0.000 1.139 102 I HN 0.122 nan 8.210 nan 0.000 0.438 103 V N 0.748 120.675 119.914 0.022 0.000 2.667 103 V HA -0.123 3.997 4.120 0.000 0.000 0.252 103 V C 1.637 177.738 176.094 0.011 0.000 1.065 103 V CA 1.417 63.726 62.300 0.014 0.000 1.083 103 V CB -0.309 31.521 31.823 0.011 0.000 0.692 103 V HN 0.398 nan 8.190 nan 0.000 0.468 104 Q N 0.255 120.063 119.800 0.013 0.000 2.247 104 Q HA 0.201 4.541 4.340 0.000 0.000 0.234 104 Q C 0.209 176.211 176.000 0.003 0.000 0.899 104 Q CA -0.036 55.771 55.803 0.008 0.000 0.951 104 Q CB -0.071 28.673 28.738 0.010 0.000 1.057 104 Q HN 0.473 nan 8.270 nan 0.000 0.444 105 M N 2.404 122.006 119.600 0.002 0.000 2.249 105 M HA 0.112 4.592 4.480 0.000 0.000 0.340 105 M C -1.690 174.608 176.300 -0.003 0.000 1.166 105 M CA -1.247 54.051 55.300 -0.002 0.000 1.115 105 M CB -0.518 32.082 32.600 -0.001 0.000 1.606 105 M HN 0.007 nan 8.290 nan 0.000 0.448 106 P HA 0.242 nan 4.420 nan 0.000 0.276 106 P C -0.030 177.267 177.300 -0.005 0.000 1.252 106 P CA -0.443 62.654 63.100 -0.005 0.000 0.802 106 P CB 0.246 31.942 31.700 -0.007 0.000 1.035 107 G N -0.511 108.286 108.800 -0.004 0.000 2.265 107 G HA2 0.293 4.253 3.960 0.000 0.000 0.240 107 G HA3 0.293 4.253 3.960 0.000 0.000 0.240 107 G C 0.977 175.873 174.900 -0.006 0.000 1.270 107 G CA 0.399 45.497 45.100 -0.004 0.000 0.901 107 G HN 0.921 nan 8.290 nan 0.000 0.507 108 G N 0.193 108.989 108.800 -0.007 0.000 2.307 108 G HA2 -0.171 3.789 3.960 0.000 0.000 0.210 108 G HA3 -0.171 3.789 3.960 0.000 0.000 0.210 108 G C 0.228 175.121 174.900 -0.012 0.000 1.005 108 G CA 0.203 45.297 45.100 -0.010 0.000 0.634 108 G HN 1.609 nan 8.290 nan 0.000 0.496 109 V N 3.344 123.251 119.914 -0.011 0.000 2.384 109 V HA 0.404 4.524 4.120 0.000 0.000 0.257 109 V C -2.065 174.025 176.094 -0.007 0.000 0.969 109 V CA -1.122 61.170 62.300 -0.012 0.000 0.910 109 V CB 1.282 33.097 31.823 -0.014 0.000 1.150 109 V HN 0.307 nan 8.190 nan 0.000 0.481 110 P HA 0.260 nan 4.420 nan 0.000 0.271 110 P C -0.590 176.710 177.300 0.001 0.000 1.218 110 P CA 0.130 63.229 63.100 -0.002 0.000 0.780 110 P CB 1.875 33.574 31.700 -0.002 0.000 0.901 111 V N 2.118 122.035 119.914 0.004 0.000 2.487 111 V HA 0.457 4.577 4.120 0.000 0.000 0.298 111 V C 0.349 176.448 176.094 0.008 0.000 1.028 111 V CA -0.996 61.309 62.300 0.008 0.000 0.860 111 V CB 1.661 33.492 31.823 0.013 0.000 0.991 111 V HN 0.703 nan 8.190 nan 0.000 0.427 112 A N 3.717 126.542 122.820 0.008 0.000 2.410 112 A HA 0.544 4.864 4.320 0.000 0.000 0.292 112 A C 0.507 178.095 177.584 0.007 0.000 1.232 112 A CA 0.040 52.081 52.037 0.007 0.000 0.893 112 A CB -0.368 18.636 19.000 0.007 0.000 1.131 112 A HN 0.774 nan 8.150 nan 0.000 0.530 113 T N 2.734 117.291 114.554 0.005 0.000 2.799 113 T HA 0.522 4.872 4.350 0.000 0.000 0.286 113 T C 0.550 175.250 174.700 -0.000 0.000 0.973 113 T CA -0.222 61.882 62.100 0.005 0.000 1.035 113 T CB 1.114 69.986 68.868 0.007 0.000 0.932 113 T HN 0.922 nan 8.240 nan 0.000 0.469 114 V N 0.142 120.054 119.914 -0.003 0.000 3.229 114 V HA 0.992 5.112 4.120 0.000 0.000 0.310 114 V C 0.391 176.477 176.094 -0.014 0.000 1.206 114 V CA -1.655 60.639 62.300 -0.010 0.000 1.051 114 V CB 0.782 32.597 31.823 -0.014 0.000 1.183 114 V HN 0.993 nan 8.190 nan 0.000 0.466 115 A N 0.330 123.136 122.820 -0.023 0.000 2.425 115 A HA 0.544 4.864 4.320 0.000 0.000 0.242 115 A C 0.211 177.777 177.584 -0.030 0.000 1.077 115 A CA -0.391 51.630 52.037 -0.027 0.000 0.781 115 A CB -0.488 18.490 19.000 -0.037 0.000 1.020 115 A HN 0.799 nan 8.150 nan 0.000 0.494 116 I N 1.845 122.399 120.570 -0.027 0.000 2.752 116 I HA 0.301 4.471 4.170 0.000 0.000 0.289 116 I C 1.386 177.475 176.117 -0.046 0.000 1.197 116 I CA 1.800 63.084 61.300 -0.027 0.000 1.432 116 I CB -0.475 37.512 38.000 -0.021 0.000 1.359 116 I HN 1.187 nan 8.210 nan 0.000 0.571 117 G N 5.618 114.391 108.800 -0.045 0.000 2.512 117 G HA2 -0.280 3.680 3.960 0.000 0.000 0.240 117 G HA3 -0.280 3.680 3.960 0.000 0.000 0.240 117 G C 0.516 175.345 174.900 -0.119 0.000 1.246 117 G CA 0.156 45.214 45.100 -0.070 0.000 0.919 117 G HN 0.635 nan 8.290 nan 0.000 0.577 118 K N 0.449 120.722 120.400 -0.212 0.000 2.148 118 K HA 0.176 4.496 4.320 0.000 0.000 0.204 118 K C 3.038 179.431 176.600 -0.345 0.000 1.050 118 K CA 1.652 57.687 56.287 -0.422 0.000 0.942 118 K CB -0.294 31.745 32.500 -0.769 0.000 0.724 118 K HN 0.702 nan 8.250 nan 0.000 0.446 119 A N 1.399 124.081 122.820 -0.230 0.000 1.902 119 A HA -0.098 4.222 4.320 0.000 0.000 0.217 119 A C 2.430 179.953 177.584 -0.102 0.000 1.181 119 A CA 1.922 53.867 52.037 -0.153 0.000 0.623 119 A CB -1.209 17.724 19.000 -0.112 0.000 0.818 119 A HN 0.415 nan 8.150 nan 0.000 0.443 120 G N -0.969 107.780 108.800 -0.084 0.000 2.421 120 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 120 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 120 G C 1.936 176.811 174.900 -0.042 0.000 1.171 120 G CA 1.489 46.558 45.100 -0.052 0.000 0.775 120 G HN 0.550 nan 8.290 nan 0.000 0.543 121 S N -0.087 115.585 115.700 -0.047 0.000 2.359 121 S HA -0.149 4.321 4.470 0.000 0.000 0.224 121 S C 2.541 177.140 174.600 -0.002 0.000 1.035 121 S CA 2.303 60.497 58.200 -0.010 0.000 1.018 121 S CB -0.679 62.540 63.200 0.032 0.000 0.876 121 S HN 0.393 nan 8.310 nan 0.000 0.448 122 T N 2.189 116.732 114.554 -0.018 0.000 2.684 122 T HA -0.102 4.248 4.350 0.000 0.000 0.267 122 T C 1.626 176.312 174.700 -0.022 0.000 1.036 122 T CA 1.772 63.868 62.100 -0.007 0.000 1.148 122 T CB -0.683 68.165 68.868 -0.034 0.000 0.863 122 T HN 0.588 nan 8.240 nan 0.000 0.436 123 N N 0.691 119.372 118.700 -0.033 0.000 2.309 123 N HA -0.010 4.730 4.740 0.000 0.000 0.182 123 N C 2.150 177.647 175.510 -0.022 0.000 1.018 123 N CA 0.671 53.704 53.050 -0.029 0.000 0.876 123 N CB -0.137 38.332 38.487 -0.031 0.000 0.972 123 N HN 0.357 nan 8.380 nan 0.000 0.434 124 A N 0.985 123.793 122.820 -0.019 0.000 1.902 124 A HA -0.042 4.278 4.320 0.000 0.000 0.217 124 A C 2.340 179.911 177.584 -0.020 0.000 1.181 124 A CA 1.762 53.791 52.037 -0.014 0.000 0.623 124 A CB -1.171 17.824 19.000 -0.008 0.000 0.818 124 A HN 0.381 nan 8.150 nan 0.000 0.443 125 G N -0.078 108.702 108.800 -0.032 0.000 2.446 125 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 125 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 125 G C 1.564 176.445 174.900 -0.031 0.000 1.168 125 G CA 1.101 46.172 45.100 -0.047 0.000 0.771 125 G HN 0.431 nan 8.290 nan 0.000 0.551 126 L N -0.407 120.800 121.223 -0.027 0.000 2.083 126 L HA -0.010 4.330 4.340 0.000 0.000 0.209 126 L C 2.688 179.543 176.870 -0.024 0.000 1.083 126 L CA 0.447 55.271 54.840 -0.027 0.000 0.752 126 L CB -0.369 41.672 42.059 -0.028 0.000 0.899 126 L HN 0.226 nan 8.230 nan 0.000 0.433 127 L N 0.108 121.320 121.223 -0.019 0.000 2.056 127 L HA -0.092 4.248 4.340 0.000 0.000 0.207 127 L C 2.634 179.503 176.870 -0.001 0.000 1.078 127 L CA 1.921 56.754 54.840 -0.012 0.000 0.749 127 L CB -0.746 41.308 42.059 -0.007 0.000 0.901 127 L HN 0.132 nan 8.230 nan 0.000 0.433 128 A N -0.339 122.483 122.820 0.002 0.000 1.908 128 A HA -0.163 4.157 4.320 0.000 0.000 0.218 128 A C 2.461 180.060 177.584 0.025 0.000 1.181 128 A CA 2.000 54.046 52.037 0.016 0.000 0.627 128 A CB -1.205 17.804 19.000 0.014 0.000 0.818 128 A HN 0.577 nan 8.150 nan 0.000 0.445 129 A N -0.832 121.995 122.820 0.012 0.000 1.902 129 A HA -0.212 4.108 4.320 0.000 0.000 0.217 129 A C 2.115 179.706 177.584 0.011 0.000 1.181 129 A CA 1.664 53.711 52.037 0.017 0.000 0.623 129 A CB -0.594 18.405 19.000 -0.002 0.000 0.818 129 A HN 0.660 nan 8.150 nan 0.000 0.443 130 Q N -0.497 119.291 119.800 -0.020 0.000 2.096 130 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 130 Q C 2.039 178.050 176.000 0.019 0.000 0.982 130 Q CA 1.645 57.423 55.803 -0.041 0.000 0.850 130 Q CB -0.373 28.334 28.738 -0.051 0.000 0.901 130 Q HN 0.753 nan 8.270 nan 0.000 0.422 131 I N 0.535 121.125 120.570 0.034 0.000 2.142 131 I HA -0.315 3.855 4.170 0.000 0.000 0.240 131 I C 2.193 178.364 176.117 0.090 0.000 1.078 131 I CA 1.169 62.501 61.300 0.053 0.000 1.343 131 I CB -0.302 37.722 38.000 0.039 0.000 1.046 131 I HN 0.214 nan 8.210 nan 0.000 0.405 132 L N 0.397 121.685 121.223 0.109 0.000 2.042 132 L HA -0.166 4.174 4.340 0.000 0.000 0.210 132 L C 2.560 179.578 176.870 0.246 0.000 1.076 132 L CA 1.567 56.523 54.840 0.194 0.000 0.749 132 L CB -1.160 41.020 42.059 0.203 0.000 0.893 132 L HN 0.351 nan 8.230 nan 0.000 0.432 133 G N -0.648 108.259 108.800 0.178 0.000 2.559 133 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 133 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 133 G C 1.677 176.734 174.900 0.263 0.000 1.126 133 G CA 0.845 46.070 45.100 0.208 0.000 0.778 133 G HN 0.520 nan 8.290 nan 0.000 0.543 134 S N -1.033 114.785 115.700 0.197 0.000 2.522 134 S HA 0.126 4.596 4.470 0.000 0.000 0.227 134 S C 1.716 176.409 174.600 0.155 0.000 0.986 134 S CA 0.607 58.910 58.200 0.171 0.000 0.929 134 S CB -0.199 63.076 63.200 0.125 0.000 0.769 134 S HN 0.363 nan 8.310 nan 0.000 0.529 135 F N 1.423 121.352 119.950 -0.033 0.000 2.619 135 F HA 0.390 4.917 4.527 0.000 0.000 0.281 135 F C 0.494 176.192 175.800 -0.171 0.000 1.065 135 F CA -0.264 57.643 58.000 -0.155 0.000 1.304 135 F CB 0.506 39.330 39.000 -0.294 0.000 1.059 135 F HN 0.156 nan 8.300 nan 0.000 0.648 136 H N 2.296 121.473 119.070 0.177 0.000 2.741 136 H HA 0.169 4.725 4.556 -0.000 0.000 0.282 136 H C 0.278 175.638 175.328 0.053 0.000 1.122 136 H CA -0.219 55.881 56.048 0.085 0.000 1.293 136 H CB 0.743 30.614 29.762 0.182 0.000 1.415 136 H HN 0.261 nan 8.280 nan 0.000 0.472 137 D N 1.918 122.367 120.400 0.081 0.000 2.182 137 D HA -0.166 4.474 4.640 0.000 0.000 0.201 137 D C 1.536 177.898 176.300 0.103 0.000 0.986 137 D CA 1.114 55.150 54.000 0.060 0.000 0.847 137 D CB 0.149 40.934 40.800 -0.024 0.000 0.942 137 D HN 0.667 nan 8.370 nan 0.000 0.467 138 D N 0.741 121.198 120.400 0.095 0.000 2.117 138 D HA -0.160 4.480 4.640 0.000 0.000 0.197 138 D C 2.238 178.587 176.300 0.082 0.000 0.987 138 D CA 0.550 54.591 54.000 0.067 0.000 0.829 138 D CB -0.811 40.009 40.800 0.034 0.000 0.961 138 D HN 0.286 nan 8.370 nan 0.000 0.460 139 I N 0.081 120.717 120.570 0.111 0.000 2.252 139 I HA -0.238 3.932 4.170 0.000 0.000 0.245 139 I C 2.645 178.820 176.117 0.096 0.000 1.102 139 I CA 1.135 62.491 61.300 0.094 0.000 1.385 139 I CB -0.425 37.643 38.000 0.113 0.000 1.064 139 I HN 0.054 nan 8.210 nan 0.000 0.414 140 H N 1.077 120.181 119.070 0.056 0.000 2.319 140 H HA -0.225 4.331 4.556 0.000 0.000 0.299 140 H C 1.838 177.180 175.328 0.023 0.000 1.092 140 H CA 2.170 58.240 56.048 0.037 0.000 1.302 140 H CB 0.136 29.916 29.762 0.031 0.000 1.373 140 H HN 0.224 nan 8.280 nan 0.000 0.497 141 D N -0.114 120.410 120.400 0.206 0.000 2.149 141 D HA -0.139 4.501 4.640 0.000 0.000 0.198 141 D C 2.178 178.522 176.300 0.072 0.000 0.990 141 D CA 1.196 55.269 54.000 0.122 0.000 0.839 141 D CB -0.535 40.308 40.800 0.071 0.000 0.948 141 D HN 0.548 nan 8.370 nan 0.000 0.460 142 A N 0.448 123.301 122.820 0.054 0.000 1.930 142 A HA -0.095 4.225 4.320 0.000 0.000 0.217 142 A C 2.361 179.952 177.584 0.012 0.000 1.175 142 A CA 0.780 52.834 52.037 0.028 0.000 0.627 142 A CB -0.713 18.300 19.000 0.022 0.000 0.815 142 A HN 0.205 nan 8.150 nan 0.000 0.443 143 L N -0.625 120.595 121.223 -0.005 0.000 2.083 143 L HA -0.179 4.161 4.340 0.000 0.000 0.209 143 L C 2.676 179.534 176.870 -0.020 0.000 1.083 143 L CA 1.225 56.042 54.840 -0.037 0.000 0.752 143 L CB -0.484 41.509 42.059 -0.111 0.000 0.899 143 L HN 0.340 nan 8.230 nan 0.000 0.433 144 E N 0.215 120.422 120.200 0.010 0.000 2.051 144 E HA -0.190 4.160 4.350 0.000 0.000 0.192 144 E C 2.363 178.976 176.600 0.022 0.000 0.991 144 E CA 1.192 57.612 56.400 0.033 0.000 0.799 144 E CB -0.232 29.518 29.700 0.083 0.000 0.748 144 E HN 0.474 nan 8.360 nan 0.000 0.449 145 L N 0.347 121.584 121.223 0.022 0.000 2.093 145 L HA -0.146 4.194 4.340 0.000 0.000 0.208 145 L C 2.836 179.711 176.870 0.008 0.000 1.085 145 L CA 1.020 55.869 54.840 0.015 0.000 0.755 145 L CB -0.366 41.702 42.059 0.015 0.000 0.904 145 L HN 0.096 nan 8.230 nan 0.000 0.435 146 R N 0.497 121.000 120.500 0.004 0.000 2.073 146 R HA -0.225 4.115 4.340 0.000 0.000 0.234 146 R C 2.472 178.771 176.300 -0.002 0.000 1.134 146 R CA 1.766 57.867 56.100 0.000 0.000 0.952 146 R CB -0.187 30.111 30.300 -0.004 0.000 0.850 146 R HN 0.205 nan 8.270 nan 0.000 0.433 147 R N 0.600 121.098 120.500 -0.004 0.000 2.096 147 R HA -0.174 4.166 4.340 0.000 0.000 0.235 147 R C 2.204 178.504 176.300 -0.000 0.000 1.127 147 R CA 1.975 58.072 56.100 -0.004 0.000 0.968 147 R CB -0.233 30.063 30.300 -0.007 0.000 0.861 147 R HN 0.398 nan 8.270 nan 0.000 0.440 148 E N -0.097 120.106 120.200 0.004 0.000 2.110 148 E HA -0.199 4.151 4.350 0.000 0.000 0.193 148 E C 1.696 178.297 176.600 0.003 0.000 0.988 148 E CA 1.257 57.660 56.400 0.005 0.000 0.804 148 E CB -0.119 29.586 29.700 0.009 0.000 0.745 148 E HN 0.477 nan 8.360 nan 0.000 0.458 149 A N 0.976 123.798 122.820 0.003 0.000 1.930 149 A HA -0.096 4.224 4.320 0.000 0.000 0.217 149 A C 2.151 179.735 177.584 0.000 0.000 1.175 149 A CA 1.077 53.115 52.037 0.002 0.000 0.627 149 A CB -0.486 18.516 19.000 0.002 0.000 0.815 149 A HN 0.334 nan 8.150 nan 0.000 0.443 150 I N -0.602 119.967 120.570 -0.001 0.000 2.252 150 I HA -0.215 3.955 4.170 0.000 0.000 0.245 150 I C 2.628 178.744 176.117 -0.003 0.000 1.102 150 I CA 1.470 62.768 61.300 -0.003 0.000 1.385 150 I CB -0.261 37.736 38.000 -0.005 0.000 1.064 150 I HN 0.386 nan 8.210 nan 0.000 0.414 151 E N 1.759 121.958 120.200 -0.002 0.000 2.058 151 E HA -0.312 4.038 4.350 0.000 0.000 0.194 151 E C 2.113 178.712 176.600 -0.001 0.000 0.997 151 E CA 1.778 58.177 56.400 -0.002 0.000 0.801 151 E CB -0.082 29.618 29.700 -0.000 0.000 0.746 151 E HN 0.397 nan 8.360 nan 0.000 0.450 152 K N 0.409 120.809 120.400 -0.000 0.000 2.026 152 K HA -0.203 4.117 4.320 0.000 0.000 0.208 152 K C 2.026 178.626 176.600 -0.001 0.000 1.048 152 K CA 1.935 58.222 56.287 0.000 0.000 0.929 152 K CB -0.279 32.222 32.500 0.001 0.000 0.713 152 K HN -0.017 nan 8.250 nan 0.000 0.439 153 D N -0.229 120.171 120.400 -0.001 0.000 2.104 153 D HA -0.146 4.494 4.640 0.000 0.000 0.194 153 D C 1.752 178.051 176.300 -0.002 0.000 0.994 153 D CA 1.315 55.314 54.000 -0.001 0.000 0.830 153 D CB 0.072 40.872 40.800 -0.001 0.000 0.959 153 D HN 0.083 nan 8.370 nan 0.000 0.452 154 V N 0.215 120.127 119.914 -0.003 0.000 2.307 154 V HA -0.159 3.961 4.120 0.000 0.000 0.245 154 V C 2.652 178.744 176.094 -0.003 0.000 1.045 154 V CA 1.899 64.197 62.300 -0.004 0.000 1.024 154 V CB -0.583 31.237 31.823 -0.005 0.000 0.651 154 V HN 0.203 nan 8.190 nan 0.000 0.449 155 R N 0.089 120.588 120.500 -0.003 0.000 2.081 155 R HA -0.118 4.222 4.340 0.000 0.000 0.235 155 R C 1.185 177.484 176.300 -0.002 0.000 1.131 155 R CA 1.245 57.343 56.100 -0.002 0.000 0.960 155 R CB 0.045 30.344 30.300 -0.002 0.000 0.856 155 R HN 0.631 nan 8.270 nan 0.000 0.436 156 E N 0.000 120.199 120.200 -0.002 0.000 2.725 156 E HA 0.000 4.350 4.350 0.000 0.000 0.291 156 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 156 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440