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 2atx_1_A DATA FIRST_RESID 8 DATA SEQUENCE SMAHGPGALM LKCVVVGDGA VGKTCLLMSY ANDAFPEEYV PTVFDHYAVS DATA SEQUENCE VTVGGKQYLL GLYDTAGQED YDRLRPLSYP MTDVFLICFS VVNPASFQNV DATA SEQUENCE KEEWVPELKE YAPNVPFLLI GTQIDLRDDP KTLARLNDMK EKPICVEQGQ DATA SEQUENCE KLAKEIGACC YVECSALTQK GLKTVFDEAI IAILTP 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.457 174.600 -0.239 0.000 1.055 8 S CA 0.000 58.004 58.200 -0.327 0.000 1.107 8 S CB 0.000 63.026 63.200 -0.290 0.000 0.593 9 M N 0.313 119.813 119.600 -0.165 0.000 2.334 9 M HA 0.088 4.568 4.480 -0.000 0.000 0.266 9 M C 2.243 178.489 176.300 -0.090 0.000 1.082 9 M CA 1.611 56.849 55.300 -0.103 0.000 1.141 9 M CB -0.624 31.939 32.600 -0.062 0.000 1.380 9 M HN 0.758 nan 8.290 nan 0.000 0.440 10 A N -0.055 122.706 122.820 -0.100 0.000 2.119 10 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 10 A C 0.531 178.144 177.584 0.049 0.000 1.152 10 A CA 0.980 53.011 52.037 -0.011 0.000 0.708 10 A CB -0.549 18.483 19.000 0.054 0.000 0.805 10 A HN 0.696 nan 8.150 nan 0.000 0.460 11 H N -5.316 113.745 119.070 -0.015 0.000 3.037 11 H HA 0.598 5.154 4.556 -0.000 0.000 0.336 11 H C 0.219 175.535 175.328 -0.019 0.000 1.323 11 H CA -0.559 55.478 56.048 -0.018 0.000 1.159 11 H CB 0.271 30.021 29.762 -0.018 0.000 1.882 11 H HN 0.160 nan 8.280 nan 0.000 0.535 12 G N 0.036 108.921 108.800 0.141 0.000 2.525 12 G HA2 0.364 4.324 3.960 -0.000 0.000 0.276 12 G HA3 0.364 4.324 3.960 -0.000 0.000 0.276 12 G C -2.016 172.983 174.900 0.165 0.000 1.388 12 G CA -1.323 43.829 45.100 0.086 0.000 1.050 12 G HN 0.751 nan 8.290 nan 0.000 0.520 13 P HA 0.233 nan 4.420 nan 0.000 0.265 13 P C 0.079 177.429 177.300 0.084 0.000 1.187 13 P CA 0.318 63.456 63.100 0.064 0.000 0.766 13 P CB 0.854 32.565 31.700 0.019 0.000 0.820 14 G N 0.014 108.857 108.800 0.071 0.000 2.694 14 G HA2 0.752 4.712 3.960 -0.000 0.000 0.290 14 G HA3 0.752 4.712 3.960 -0.000 0.000 0.290 14 G C -1.827 173.063 174.900 -0.016 0.000 1.386 14 G CA -0.384 44.721 45.100 0.009 0.000 0.872 14 G HN 0.691 nan 8.290 nan 0.000 0.475 15 A N -0.576 122.223 122.820 -0.034 0.000 2.586 15 A HA 0.639 4.959 4.320 -0.000 0.000 0.291 15 A C -1.203 176.370 177.584 -0.019 0.000 1.062 15 A CA -0.712 51.296 52.037 -0.049 0.000 0.666 15 A CB 0.908 19.867 19.000 -0.069 0.000 1.281 15 A HN 1.268 nan 8.150 nan 0.000 0.421 16 L N 1.088 122.304 121.223 -0.013 0.000 2.559 16 L HA 0.178 4.518 4.340 -0.000 0.000 0.282 16 L C 0.553 177.486 176.870 0.105 0.000 1.232 16 L CA 1.006 55.883 54.840 0.060 0.000 0.885 16 L CB 0.139 42.281 42.059 0.138 0.000 1.131 16 L HN 0.737 nan 8.230 nan 0.000 0.498 17 M N 5.243 124.892 119.600 0.081 0.000 2.238 17 M HA 0.462 4.942 4.480 -0.000 0.000 0.350 17 M C -1.183 175.168 176.300 0.085 0.000 1.138 17 M CA -0.502 54.847 55.300 0.083 0.000 1.040 17 M CB 0.776 33.407 32.600 0.052 0.000 1.639 17 M HN 0.433 nan 8.290 nan 0.000 0.451 18 L N 3.678 124.955 121.223 0.091 0.000 2.322 18 L HA 0.631 4.971 4.340 -0.000 0.000 0.269 18 L C -0.560 176.344 176.870 0.056 0.000 1.012 18 L CA -0.849 54.021 54.840 0.050 0.000 0.815 18 L CB 1.792 43.865 42.059 0.023 0.000 1.295 18 L HN 0.589 nan 8.230 nan 0.000 0.438 19 K N 1.144 121.544 120.400 0.000 0.000 2.502 19 K HA 0.470 4.790 4.320 -0.000 0.000 0.254 19 K C -1.728 174.820 176.600 -0.086 0.000 0.947 19 K CA -0.430 55.844 56.287 -0.022 0.000 0.834 19 K CB 1.743 34.137 32.500 -0.176 0.000 1.112 19 K HN 0.698 nan 8.250 nan 0.000 0.427 20 C N 5.095 124.412 119.300 0.027 0.000 2.345 20 C HA 0.680 5.140 4.460 -0.000 0.000 0.323 20 C C -0.763 174.253 174.990 0.043 0.000 1.276 20 C CA -0.320 58.698 59.018 -0.000 0.000 1.543 20 C CB 0.282 28.102 27.740 0.133 0.000 2.211 20 C HN 0.598 nan 8.230 nan 0.000 0.493 21 V N 6.642 126.483 119.914 -0.122 0.000 2.555 21 V HA 0.554 4.673 4.120 -0.000 0.000 0.302 21 V C -0.254 175.913 176.094 0.121 0.000 1.038 21 V CA -0.485 61.829 62.300 0.023 0.000 0.887 21 V CB 1.851 33.630 31.823 -0.073 0.000 0.991 21 V HN 0.718 nan 8.190 nan 0.000 0.434 22 V N 5.260 125.272 119.914 0.163 0.000 2.398 22 V HA 0.660 4.780 4.120 -0.000 0.000 0.286 22 V C -0.044 176.070 176.094 0.033 0.000 1.026 22 V CA -0.410 61.945 62.300 0.091 0.000 0.868 22 V CB 1.557 33.428 31.823 0.079 0.000 0.982 22 V HN 0.773 nan 8.190 nan 0.000 0.443 23 V N 1.791 121.643 119.914 -0.103 0.000 3.126 23 V HA 1.168 5.288 4.120 -0.000 0.000 0.314 23 V C 0.120 175.736 176.094 -0.796 0.000 1.138 23 V CA -0.090 61.984 62.300 -0.377 0.000 1.034 23 V CB 1.527 33.175 31.823 -0.293 0.000 1.075 23 V HN 1.554 nan 8.190 nan 0.000 0.442 24 G N 0.599 108.428 108.800 -1.619 0.000 2.361 24 G HA2 0.235 4.195 3.960 -0.000 0.000 0.331 24 G HA3 0.235 4.195 3.960 -0.000 0.000 0.331 24 G C -1.643 172.916 174.900 -0.568 0.000 1.324 24 G CA -0.446 43.790 45.100 -1.439 0.000 0.984 24 G HN 0.994 nan 8.290 nan 0.000 0.586 25 D N -0.161 120.217 120.400 -0.037 0.000 2.368 25 D HA 0.479 5.119 4.640 -0.000 0.000 0.240 25 D C 1.285 177.655 176.300 0.117 0.000 1.169 25 D CA 1.236 55.389 54.000 0.255 0.000 0.906 25 D CB 0.672 41.637 40.800 0.275 0.000 1.187 25 D HN 0.850 nan 8.370 nan 0.000 0.435 26 G N 0.335 109.222 108.800 0.145 0.000 2.202 26 G HA2 0.320 4.280 3.960 -0.000 0.000 0.251 26 G HA3 0.320 4.280 3.960 -0.000 0.000 0.251 26 G C 0.682 175.619 174.900 0.062 0.000 1.219 26 G CA 0.280 45.426 45.100 0.077 0.000 0.943 26 G HN 0.940 nan 8.290 nan 0.000 0.465 27 A N 0.642 123.477 122.820 0.025 0.000 3.141 27 A HA -0.194 4.126 4.320 -0.000 0.000 0.242 27 A C 1.759 179.360 177.584 0.029 0.000 1.313 27 A CA 1.594 53.646 52.037 0.024 0.000 1.060 27 A CB -2.129 16.895 19.000 0.040 0.000 1.153 27 A HN 2.242 nan 8.150 nan 0.000 0.847 28 V N -3.269 116.657 119.914 0.020 0.000 3.129 28 V HA 0.521 4.641 4.120 -0.000 0.000 0.259 28 V C 1.868 177.954 176.094 -0.013 0.000 1.116 28 V CA 1.601 63.910 62.300 0.015 0.000 1.127 28 V CB -0.113 31.719 31.823 0.014 0.000 0.742 28 V HN 2.518 nan 8.190 nan 0.000 0.474 29 G N 0.263 109.052 108.800 -0.019 0.000 2.138 29 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.193 29 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.193 29 G C 0.588 175.467 174.900 -0.034 0.000 0.998 29 G CA 0.363 45.454 45.100 -0.015 0.000 0.668 29 G HN 0.487 nan 8.290 nan 0.000 0.516 30 K N -0.225 120.144 120.400 -0.051 0.000 1.988 30 K HA -0.148 4.171 4.320 -0.000 0.000 0.221 30 K C 2.546 179.128 176.600 -0.029 0.000 1.053 30 K CA 2.134 58.396 56.287 -0.042 0.000 0.959 30 K CB -0.641 31.823 32.500 -0.059 0.000 0.728 30 K HN 0.298 nan 8.250 nan 0.000 0.447 31 T N 1.312 115.833 114.554 -0.054 0.000 2.624 31 T HA -0.228 4.121 4.350 -0.000 0.000 0.268 31 T C 2.210 176.797 174.700 -0.189 0.000 1.041 31 T CA 1.647 63.693 62.100 -0.090 0.000 1.159 31 T CB -0.535 68.264 68.868 -0.115 0.000 0.863 31 T HN 0.335 nan 8.240 nan 0.000 0.434 32 C N 0.808 120.002 119.300 -0.176 0.000 2.435 32 C HA 0.095 4.555 4.460 -0.000 0.000 0.279 32 C C 2.673 177.602 174.990 -0.102 0.000 1.321 32 C CA 0.258 59.145 59.018 -0.219 0.000 1.752 32 C CB -1.426 26.238 27.740 -0.126 0.000 1.959 32 C HN 0.594 nan 8.230 nan 0.000 0.500 33 L N 0.244 121.452 121.223 -0.024 0.000 2.017 33 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 33 L C 2.376 179.299 176.870 0.089 0.000 1.073 33 L CA 1.777 56.648 54.840 0.052 0.000 0.745 33 L CB -0.384 41.699 42.059 0.039 0.000 0.894 33 L HN 0.310 nan 8.230 nan 0.000 0.432 34 L N -0.569 120.679 121.223 0.041 0.000 2.046 34 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 34 L C 2.672 179.388 176.870 -0.257 0.000 1.077 34 L CA 1.585 56.437 54.840 0.020 0.000 0.747 34 L CB -0.402 41.723 42.059 0.110 0.000 0.896 34 L HN 0.376 nan 8.230 nan 0.000 0.432 35 M N -1.634 117.645 119.600 -0.536 0.000 2.254 35 M HA -0.138 4.342 4.480 -0.000 0.000 0.265 35 M C 2.475 178.524 176.300 -0.418 0.000 1.066 35 M CA 1.130 55.945 55.300 -0.808 0.000 1.123 35 M CB -0.236 31.816 32.600 -0.914 0.000 1.388 35 M HN 0.104 nan 8.290 nan 0.000 0.425 36 S N -0.440 115.125 115.700 -0.226 0.000 2.387 36 S HA -0.120 4.349 4.470 -0.000 0.000 0.226 36 S C 1.810 176.407 174.600 -0.004 0.000 1.026 36 S CA 0.826 58.983 58.200 -0.072 0.000 0.972 36 S CB -0.185 63.047 63.200 0.055 0.000 0.814 36 S HN 0.505 nan 8.310 nan 0.000 0.477 37 Y N 2.169 122.396 120.300 -0.122 0.000 2.163 37 Y HA 0.076 4.626 4.550 0.000 0.000 0.288 37 Y C 2.313 178.103 175.900 -0.182 0.000 1.136 37 Y CA 1.083 59.100 58.100 -0.139 0.000 1.147 37 Y CB -0.977 37.318 38.460 -0.274 0.000 0.987 37 Y HN 0.252 nan 8.280 nan 0.000 0.509 38 A N 0.467 123.116 122.820 -0.285 0.000 1.873 38 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 38 A C 1.804 179.220 177.584 -0.281 0.000 1.186 38 A CA 1.872 53.684 52.037 -0.374 0.000 0.616 38 A CB -0.611 18.060 19.000 -0.549 0.000 0.823 38 A HN 0.580 nan 8.150 nan 0.000 0.442 39 N N -0.461 118.091 118.700 -0.247 0.000 2.280 39 N HA 0.032 4.772 4.740 -0.000 0.000 0.192 39 N C -0.107 175.337 175.510 -0.110 0.000 1.109 39 N CA 0.840 53.797 53.050 -0.156 0.000 0.855 39 N CB 0.132 38.520 38.487 -0.164 0.000 0.974 39 N HN 0.497 nan 8.380 nan 0.000 0.482 40 D N 0.296 120.625 120.400 -0.118 0.000 2.782 40 D HA -0.217 4.422 4.640 -0.000 0.000 0.231 40 D C -0.806 175.479 176.300 -0.026 0.000 1.163 40 D CA 0.915 54.877 54.000 -0.062 0.000 0.680 40 D CB -0.810 39.955 40.800 -0.059 0.000 1.062 40 D HN 0.431 nan 8.370 nan 0.000 0.425 41 A N -0.236 122.566 122.820 -0.030 0.000 2.547 41 A HA 0.529 4.849 4.320 -0.000 0.000 0.297 41 A C -0.712 176.888 177.584 0.027 0.000 1.056 41 A CA -0.743 51.301 52.037 0.011 0.000 0.688 41 A CB 0.753 19.750 19.000 -0.005 0.000 1.282 41 A HN 0.226 nan 8.150 nan 0.000 0.400 42 F N 4.053 123.961 119.950 -0.070 0.000 2.578 42 F HA 0.394 4.921 4.527 -0.001 0.000 0.376 42 F C -1.616 174.129 175.800 -0.092 0.000 1.085 42 F CA -1.374 56.578 58.000 -0.081 0.000 1.260 42 F CB 0.674 39.637 39.000 -0.061 0.000 1.095 42 F HN 0.346 nan 8.300 nan 0.000 0.573 43 P HA 0.021 nan 4.420 nan 0.000 0.265 43 P C -0.499 176.562 177.300 -0.398 0.000 1.222 43 P CA 0.293 63.096 63.100 -0.496 0.000 0.767 43 P CB 1.154 32.499 31.700 -0.590 0.000 0.801 44 E N 1.763 121.876 120.200 -0.145 0.000 2.201 44 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 44 E C 1.252 177.827 176.600 -0.042 0.000 0.957 44 E CA 0.557 56.938 56.400 -0.032 0.000 0.858 44 E CB 0.181 29.903 29.700 0.037 0.000 0.816 44 E HN 0.419 nan 8.360 nan 0.000 0.475 45 E N -0.346 119.825 120.200 -0.049 0.000 4.191 45 E HA -0.049 4.301 4.350 -0.000 0.000 0.576 45 E C -0.388 176.220 176.600 0.014 0.000 0.354 45 E CA 0.124 56.527 56.400 0.004 0.000 3.711 45 E CB -0.433 29.282 29.700 0.024 0.000 2.371 45 E HN 0.073 nan 8.360 nan 0.000 0.331 46 Y N 1.204 121.469 120.300 -0.058 0.000 2.367 46 Y HA 0.251 4.801 4.550 -0.001 0.000 0.342 46 Y C -0.651 175.206 175.900 -0.072 0.000 0.979 46 Y CA -0.506 57.564 58.100 -0.050 0.000 1.161 46 Y CB 0.644 39.089 38.460 -0.024 0.000 1.155 46 Y HN -0.122 nan 8.280 nan 0.000 0.503 47 V N 9.718 129.178 119.914 -0.756 0.000 2.432 47 V HA 0.287 4.407 4.120 -0.000 0.000 0.271 47 V C -1.862 173.769 176.094 -0.772 0.000 1.046 47 V CA -1.570 60.354 62.300 -0.627 0.000 0.945 47 V CB 0.521 32.069 31.823 -0.460 0.000 0.992 47 V HN 0.736 nan 8.190 nan 0.000 0.471 48 P HA 0.270 nan 4.420 nan 0.000 0.274 48 P C 1.060 178.278 177.300 -0.136 0.000 1.246 48 P CA -0.337 62.649 63.100 -0.190 0.000 0.795 48 P CB 0.571 32.273 31.700 0.004 0.000 1.006 49 T N -0.707 113.813 114.554 -0.056 0.000 2.665 49 T HA -0.032 4.317 4.350 -0.000 0.000 0.268 49 T C 0.827 175.469 174.700 -0.097 0.000 1.035 49 T CA 1.179 63.221 62.100 -0.096 0.000 1.151 49 T CB -0.195 68.627 68.868 -0.077 0.000 0.862 49 T HN 0.202 nan 8.240 nan 0.000 0.438 50 V N 1.194 121.100 119.914 -0.014 0.000 2.638 50 V HA 0.473 4.593 4.120 -0.000 0.000 0.306 50 V C -1.051 175.112 176.094 0.116 0.000 1.052 50 V CA -1.292 61.032 62.300 0.039 0.000 0.885 50 V CB 2.034 33.884 31.823 0.045 0.000 0.999 50 V HN 0.300 nan 8.190 nan 0.000 0.424 51 F N 3.674 123.602 119.950 -0.037 0.000 2.399 51 F HA 0.482 5.008 4.527 -0.000 0.000 0.342 51 F C 0.626 176.407 175.800 -0.033 0.000 1.106 51 F CA -0.931 57.041 58.000 -0.047 0.000 1.196 51 F CB 0.729 39.692 39.000 -0.061 0.000 1.163 51 F HN 0.545 nan 8.300 nan 0.000 0.547 52 D N 3.734 123.892 120.400 -0.403 0.000 2.449 52 D HA -0.023 4.617 4.640 -0.000 0.000 0.236 52 D C 0.086 176.041 176.300 -0.576 0.000 1.149 52 D CA 0.479 54.179 54.000 -0.501 0.000 0.878 52 D CB 0.139 40.705 40.800 -0.391 0.000 1.198 52 D HN 0.370 nan 8.370 nan 0.000 0.446 53 H N 1.110 119.954 119.070 -0.376 0.000 3.064 53 H HA 0.069 4.625 4.556 -0.000 0.000 0.329 53 H C -0.370 174.737 175.328 -0.367 0.000 1.020 53 H CA 0.615 56.388 56.048 -0.459 0.000 1.402 53 H CB -0.252 29.201 29.762 -0.516 0.000 1.379 53 H HN 0.370 nan 8.280 nan 0.000 0.594 54 Y N -0.116 119.991 120.300 -0.322 0.000 2.558 54 Y HA 0.508 5.058 4.550 -0.001 0.000 0.333 54 Y C -1.416 174.407 175.900 -0.129 0.000 1.125 54 Y CA -0.757 57.191 58.100 -0.254 0.000 1.039 54 Y CB 1.415 39.672 38.460 -0.337 0.000 1.331 54 Y HN 0.830 nan 8.280 nan 0.000 0.456 55 A N 3.331 126.029 122.820 -0.203 0.000 2.454 55 A HA 0.878 5.198 4.320 -0.000 0.000 0.302 55 A C -1.624 175.945 177.584 -0.025 0.000 1.079 55 A CA -0.257 51.755 52.037 -0.040 0.000 0.731 55 A CB 1.371 20.326 19.000 -0.074 0.000 1.299 55 A HN 1.326 nan 8.150 nan 0.000 0.413 56 V N -0.625 119.325 119.914 0.060 0.000 2.876 56 V HA 0.844 4.964 4.120 -0.000 0.000 0.312 56 V C -0.101 176.019 176.094 0.044 0.000 1.085 56 V CA -0.467 61.855 62.300 0.036 0.000 0.945 56 V CB 1.418 33.247 31.823 0.009 0.000 1.017 56 V HN 1.193 nan 8.190 nan 0.000 0.428 57 S N 2.748 118.462 115.700 0.023 0.000 2.565 57 S HA 0.775 5.244 4.470 -0.000 0.000 0.276 57 S C -0.005 174.638 174.600 0.072 0.000 1.326 57 S CA -0.201 58.027 58.200 0.046 0.000 1.045 57 S CB 1.031 64.243 63.200 0.021 0.000 0.918 57 S HN 1.909 nan 8.310 nan 0.000 0.505 58 V N -0.812 119.174 119.914 0.119 0.000 3.040 58 V HA 0.807 4.927 4.120 -0.000 0.000 0.312 58 V C -0.477 175.716 176.094 0.165 0.000 1.115 58 V CA -0.852 61.533 62.300 0.141 0.000 0.998 58 V CB 1.767 33.694 31.823 0.174 0.000 1.042 58 V HN 0.821 nan 8.190 nan 0.000 0.433 59 T N 2.248 116.885 114.554 0.139 0.000 2.842 59 T HA 0.713 5.062 4.350 -0.000 0.000 0.308 59 T C 0.737 175.535 174.700 0.163 0.000 1.041 59 T CA 0.450 62.631 62.100 0.135 0.000 0.964 59 T CB 1.034 69.943 68.868 0.069 0.000 0.972 59 T HN 1.157 nan 8.240 nan 0.000 0.460 60 V N 2.659 122.732 119.914 0.265 0.000 2.355 60 V HA 0.661 4.781 4.120 -0.000 0.000 0.224 60 V C 1.416 177.602 176.094 0.153 0.000 1.073 60 V CA 1.018 63.455 62.300 0.228 0.000 1.059 60 V CB -0.716 nan 31.823 nan 0.000 0.678 60 V HN 0.825 nan 8.190 nan 0.000 0.479 61 G N -0.978 107.926 108.800 0.174 0.000 4.766 61 G HA2 0.552 4.512 3.960 -0.000 0.000 0.331 61 G HA3 0.552 4.512 3.960 -0.000 0.000 0.331 61 G C 0.816 175.764 174.900 0.079 0.000 1.473 61 G CA 0.447 45.608 45.100 0.102 0.000 1.076 61 G HN 1.947 nan 8.290 nan 0.000 0.544 62 G N 0.406 109.244 108.800 0.063 0.000 2.175 62 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.265 62 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.265 62 G C 0.403 175.307 174.900 0.007 0.000 0.979 62 G CA 0.821 45.941 45.100 0.033 0.000 0.663 62 G HN 0.695 nan 8.290 nan 0.000 0.533 63 K N 0.358 120.766 120.400 0.013 0.000 2.259 63 K HA 0.539 4.859 4.320 -0.000 0.000 0.249 63 K C 0.403 176.839 176.600 -0.275 0.000 0.942 63 K CA -0.735 55.467 56.287 -0.142 0.000 0.816 63 K CB 1.169 33.580 32.500 -0.149 0.000 1.155 63 K HN 0.444 nan 8.250 nan 0.000 0.428 64 Q N 2.084 121.639 119.800 -0.409 0.000 2.266 64 Q HA 0.425 4.765 4.340 -0.000 0.000 0.261 64 Q C -1.190 174.451 176.000 -0.599 0.000 0.985 64 Q CA -0.713 54.887 55.803 -0.338 0.000 0.873 64 Q CB 1.361 30.023 28.738 -0.127 0.000 1.306 64 Q HN 0.479 nan 8.270 nan 0.000 0.447 65 Y N 0.185 120.498 120.300 0.022 0.000 2.562 65 Y HA 0.484 5.033 4.550 -0.001 0.000 0.345 65 Y C -0.894 175.021 175.900 0.024 0.000 1.045 65 Y CA -0.980 57.135 58.100 0.024 0.000 1.028 65 Y CB 2.095 40.574 38.460 0.032 0.000 1.297 65 Y HN 0.525 nan 8.280 nan 0.000 0.463 66 L N 3.544 124.871 121.223 0.173 0.000 2.298 66 L HA 0.449 4.789 4.340 -0.000 0.000 0.284 66 L C -1.069 175.874 176.870 0.122 0.000 1.013 66 L CA -0.770 54.133 54.840 0.105 0.000 0.824 66 L CB 1.373 43.459 42.059 0.045 0.000 1.221 66 L HN 0.424 nan 8.230 nan 0.000 0.418 67 L N 3.803 125.100 121.223 0.123 0.000 2.261 67 L HA 0.567 4.907 4.340 -0.000 0.000 0.289 67 L C 0.501 177.447 176.870 0.126 0.000 1.059 67 L CA 0.096 55.015 54.840 0.131 0.000 0.816 67 L CB 0.937 43.089 42.059 0.155 0.000 1.191 67 L HN 0.536 nan 8.230 nan 0.000 0.431 68 G N 6.223 115.106 108.800 0.138 0.000 2.355 68 G HA2 0.478 4.438 3.960 -0.000 0.000 0.276 68 G HA3 0.478 4.438 3.960 -0.000 0.000 0.276 68 G C -0.783 174.253 174.900 0.226 0.000 1.198 68 G CA -0.538 44.655 45.100 0.156 0.000 0.876 68 G HN 0.614 nan 8.290 nan 0.000 0.478 69 L N 2.516 123.815 121.223 0.127 0.000 2.298 69 L HA 0.342 4.681 4.340 -0.000 0.000 0.284 69 L C -1.043 175.879 176.870 0.087 0.000 1.013 69 L CA -0.847 54.108 54.840 0.192 0.000 0.824 69 L CB 1.173 43.355 42.059 0.205 0.000 1.221 69 L HN 0.435 nan 8.230 nan 0.000 0.418 70 Y N 1.259 121.613 120.300 0.089 0.000 2.328 70 Y HA 0.325 4.875 4.550 0.000 0.000 0.337 70 Y C 0.187 176.175 175.900 0.147 0.000 0.966 70 Y CA -0.899 57.251 58.100 0.083 0.000 1.136 70 Y CB 1.353 39.791 38.460 -0.036 0.000 1.170 70 Y HN 0.458 nan 8.280 nan 0.000 0.470 71 D N 1.592 122.163 120.400 0.284 0.000 2.294 71 D HA 0.493 5.133 4.640 -0.000 0.000 0.250 71 D C -0.568 175.855 176.300 0.205 0.000 1.058 71 D CA -0.091 54.041 54.000 0.221 0.000 0.950 71 D CB 1.246 42.171 40.800 0.209 0.000 1.158 71 D HN 0.579 nan 8.370 nan 0.000 0.453 72 T N -0.824 113.810 114.554 0.133 0.000 2.993 72 T HA 0.717 5.067 4.350 -0.000 0.000 0.312 72 T C -0.439 174.268 174.700 0.012 0.000 1.115 72 T CA -0.951 61.216 62.100 0.112 0.000 1.027 72 T CB 1.187 70.161 68.868 0.177 0.000 1.116 72 T HN 0.416 nan 8.240 nan 0.000 0.464 73 A N 1.262 124.048 122.820 -0.058 0.000 2.462 73 A HA 0.639 4.959 4.320 -0.000 0.000 0.243 73 A C 1.338 178.907 177.584 -0.025 0.000 1.076 73 A CA -0.042 51.852 52.037 -0.238 0.000 0.773 73 A CB -0.183 18.297 19.000 -0.867 0.000 1.010 73 A HN 1.465 nan 8.150 nan 0.000 0.493 74 G N 0.545 109.343 108.800 -0.004 0.000 3.159 74 G HA2 0.215 4.174 3.960 -0.000 0.000 0.232 74 G HA3 0.215 4.174 3.960 -0.000 0.000 0.232 74 G C 0.628 175.677 174.900 0.249 0.000 1.116 74 G CA -0.098 45.129 45.100 0.211 0.000 0.767 74 G HN 0.730 nan 8.290 nan 0.000 0.547 75 Q N -0.236 119.663 119.800 0.164 0.000 2.447 75 Q HA 0.217 4.557 4.340 -0.000 0.000 0.180 75 Q C 0.559 176.717 176.000 0.263 0.000 1.135 75 Q CA 0.110 56.048 55.803 0.224 0.000 1.206 75 Q CB 0.404 29.309 28.738 0.279 0.000 1.351 75 Q HN 0.069 nan 8.270 nan 0.000 0.646 76 E N -0.270 120.066 120.200 0.226 0.000 2.473 76 E HA 0.009 4.359 4.350 -0.000 0.000 0.204 76 E C 0.657 177.318 176.600 0.102 0.000 0.994 76 E CA 0.261 56.746 56.400 0.143 0.000 0.945 76 E CB 0.373 30.122 29.700 0.081 0.000 0.990 76 E HN 0.483 nan 8.360 nan 0.000 0.493 77 D N -0.740 119.714 120.400 0.090 0.000 2.219 77 D HA -0.154 4.485 4.640 -0.000 0.000 0.205 77 D C 0.439 176.610 176.300 -0.215 0.000 0.970 77 D CA 1.030 54.938 54.000 -0.154 0.000 0.851 77 D CB 0.059 40.617 40.800 -0.404 0.000 0.943 77 D HN 0.308 nan 8.370 nan 0.000 0.488 78 Y N -0.095 120.231 120.300 0.044 0.000 2.485 78 Y HA 0.230 4.780 4.550 -0.000 0.000 0.260 78 Y C 1.222 177.144 175.900 0.037 0.000 1.173 78 Y CA -0.496 57.631 58.100 0.045 0.000 1.252 78 Y CB -0.180 38.319 38.460 0.064 0.000 1.123 78 Y HN -0.183 nan 8.280 nan 0.000 0.524 79 D N 0.688 121.182 120.400 0.157 0.000 2.108 79 D HA -0.178 4.461 4.640 -0.000 0.000 0.190 79 D C 2.135 178.442 176.300 0.013 0.000 0.995 79 D CA 1.644 55.689 54.000 0.076 0.000 0.834 79 D CB 0.111 40.937 40.800 0.043 0.000 0.967 79 D HN 0.035 nan 8.370 nan 0.000 0.446 80 R N -0.231 120.269 120.500 0.001 0.000 2.133 80 R HA -0.174 4.166 4.340 -0.000 0.000 0.245 80 R C 2.266 178.538 176.300 -0.046 0.000 1.137 80 R CA 1.135 57.222 56.100 -0.021 0.000 0.947 80 R CB -0.875 29.414 30.300 -0.019 0.000 0.865 80 R HN 0.334 nan 8.270 nan 0.000 0.437 81 L N -0.292 120.913 121.223 -0.029 0.000 2.640 81 L HA 0.204 4.544 4.340 -0.000 0.000 0.230 81 L C 2.430 179.254 176.870 -0.076 0.000 1.123 81 L CA -0.009 54.809 54.840 -0.036 0.000 0.900 81 L CB -0.164 41.899 42.059 0.005 0.000 1.146 81 L HN 0.056 nan 8.230 nan 0.000 0.484 82 R N 1.669 122.106 120.500 -0.106 0.000 2.073 82 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 82 R C -0.638 175.328 176.300 -0.556 0.000 1.134 82 R CA 1.604 57.595 56.100 -0.182 0.000 0.952 82 R CB -1.042 29.214 30.300 -0.073 0.000 0.850 82 R HN 0.164 nan 8.270 nan 0.000 0.433 83 P HA -0.088 nan 4.420 nan 0.000 0.228 83 P C 0.685 177.686 177.300 -0.498 0.000 1.151 83 P CA 0.613 63.068 63.100 -1.076 0.000 0.770 83 P CB 0.036 31.164 31.700 -0.953 0.000 0.786 84 L N -0.632 120.427 121.223 -0.273 0.000 2.127 84 L HA -0.158 4.182 4.340 -0.000 0.000 0.211 84 L C 2.087 178.921 176.870 -0.061 0.000 1.089 84 L CA 1.892 56.671 54.840 -0.102 0.000 0.757 84 L CB -1.804 40.234 42.059 -0.036 0.000 0.899 84 L HN -0.038 nan 8.230 nan 0.000 0.434 85 S N -1.837 113.812 115.700 -0.086 0.000 2.515 85 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 85 S C 1.690 176.389 174.600 0.166 0.000 0.987 85 S CA 0.335 58.564 58.200 0.048 0.000 0.936 85 S CB -0.269 63.030 63.200 0.166 0.000 0.766 85 S HN 0.335 nan 8.310 nan 0.000 0.528 86 Y N 1.068 121.381 120.300 0.021 0.000 2.365 86 Y HA 0.216 4.766 4.550 -0.000 0.000 0.293 86 Y C -1.773 174.147 175.900 0.034 0.000 1.119 86 Y CA -1.866 56.296 58.100 0.103 0.000 1.203 86 Y CB -2.239 36.346 38.460 0.209 0.000 1.026 86 Y HN 0.128 nan 8.280 nan 0.000 0.549 87 P HA -0.101 nan 4.420 nan 0.000 0.262 87 P C 0.142 177.440 177.300 -0.004 0.000 1.182 87 P CA 0.988 64.140 63.100 0.087 0.000 0.761 87 P CB 0.107 31.841 31.700 0.057 0.000 0.795 88 M N -0.866 118.735 119.600 0.002 0.000 2.461 88 M HA -0.203 4.277 4.480 -0.000 0.000 0.203 88 M C -0.143 176.086 176.300 -0.118 0.000 0.428 88 M CA 0.829 56.104 55.300 -0.042 0.000 0.509 88 M CB -2.434 30.140 32.600 -0.043 0.000 1.851 88 M HN 0.314 nan 8.290 nan 0.000 0.834 89 T N 0.198 114.658 114.554 -0.157 0.000 2.899 89 T HA 0.172 4.522 4.350 -0.000 0.000 0.295 89 T C 1.049 175.611 174.700 -0.230 0.000 1.033 89 T CA -0.373 61.535 62.100 -0.320 0.000 1.084 89 T CB 0.887 69.371 68.868 -0.641 0.000 0.979 89 T HN 0.265 nan 8.240 nan 0.000 0.532 90 D N 0.391 120.654 120.400 -0.229 0.000 2.423 90 D HA 0.226 4.866 4.640 -0.000 0.000 0.212 90 D C 0.098 176.322 176.300 -0.126 0.000 1.060 90 D CA 0.392 54.314 54.000 -0.130 0.000 0.872 90 D CB 0.916 41.663 40.800 -0.088 0.000 1.012 90 D HN 0.234 nan 8.370 nan 0.000 0.503 91 V N 0.622 120.406 119.914 -0.217 0.000 3.000 91 V HA 0.351 4.470 4.120 -0.000 0.000 0.300 91 V C -1.873 174.055 176.094 -0.276 0.000 1.251 91 V CA -0.773 61.445 62.300 -0.137 0.000 0.972 91 V CB 2.006 33.799 31.823 -0.051 0.000 1.065 91 V HN -0.187 nan 8.190 nan 0.000 0.431 92 F N 5.411 125.382 119.950 0.035 0.000 2.432 92 F HA 0.706 5.233 4.527 -0.000 0.000 0.329 92 F C 0.122 175.942 175.800 0.034 0.000 1.076 92 F CA -0.715 57.288 58.000 0.006 0.000 1.018 92 F CB 1.715 40.691 39.000 -0.041 0.000 1.201 92 F HN 0.248 nan 8.300 nan 0.000 0.489 93 L N 4.163 125.494 121.223 0.180 0.000 2.313 93 L HA 0.506 4.846 4.340 -0.000 0.000 0.283 93 L C -0.661 176.231 176.870 0.037 0.000 1.013 93 L CA -0.562 54.318 54.840 0.068 0.000 0.816 93 L CB 1.482 43.498 42.059 -0.071 0.000 1.236 93 L HN 0.474 nan 8.230 nan 0.000 0.419 94 I N 2.647 123.242 120.570 0.042 0.000 2.291 94 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 94 I C -0.302 175.801 176.117 -0.022 0.000 1.050 94 I CA -0.284 60.986 61.300 -0.051 0.000 1.245 94 I CB 0.932 38.938 38.000 0.011 0.000 1.405 94 I HN 0.606 nan 8.210 nan 0.000 0.478 95 C N 6.748 125.969 119.300 -0.131 0.000 2.350 95 C HA 0.656 5.116 4.460 -0.000 0.000 0.348 95 C C 0.052 175.048 174.990 0.010 0.000 1.260 95 C CA -0.592 58.366 59.018 -0.102 0.000 1.966 95 C CB 0.012 27.662 27.740 -0.150 0.000 2.380 95 C HN 0.678 nan 8.230 nan 0.000 0.535 96 F N 0.442 120.412 119.950 0.034 0.000 2.588 96 F HA 0.720 5.247 4.527 0.000 0.000 0.314 96 F C -0.303 175.555 175.800 0.096 0.000 1.069 96 F CA -0.880 57.176 58.000 0.093 0.000 0.931 96 F CB 1.043 40.163 39.000 0.200 0.000 1.260 96 F HN 0.414 nan 8.300 nan 0.000 0.465 97 S N 1.553 117.368 115.700 0.193 0.000 2.475 97 S HA 0.330 4.800 4.470 -0.000 0.000 0.281 97 S C 1.012 175.765 174.600 0.255 0.000 1.198 97 S CA -0.258 57.989 58.200 0.078 0.000 1.063 97 S CB 1.016 64.272 63.200 0.094 0.000 0.972 97 S HN 1.301 nan 8.310 nan 0.000 0.486 98 V N 4.217 124.189 119.914 0.097 0.000 3.186 98 V HA 0.001 4.121 4.120 -0.000 0.000 0.270 98 V C 1.042 177.211 176.094 0.124 0.000 1.149 98 V CA 1.735 64.158 62.300 0.206 0.000 1.160 98 V CB -0.894 30.992 31.823 0.105 0.000 0.758 98 V HN 0.882 nan 8.190 nan 0.000 0.516 99 V N -2.225 117.748 119.914 0.097 0.000 3.176 99 V HA 0.548 4.668 4.120 -0.000 0.000 0.332 99 V C 0.375 176.518 176.094 0.081 0.000 1.414 99 V CA 0.217 62.556 62.300 0.065 0.000 1.133 99 V CB -0.580 31.264 31.823 0.034 0.000 1.088 99 V HN 0.518 nan 8.190 nan 0.000 0.473 100 N N 1.533 120.312 118.700 0.131 0.000 2.727 100 N HA 0.445 5.185 4.740 -0.000 0.000 0.252 100 N C -2.100 173.512 175.510 0.170 0.000 1.283 100 N CA -1.831 51.300 53.050 0.136 0.000 0.782 100 N CB 2.062 40.635 38.487 0.143 0.000 1.199 100 N HN 0.034 nan 8.380 nan 0.000 0.520 101 P HA -0.161 nan 4.420 nan 0.000 0.217 101 P C 1.032 178.430 177.300 0.162 0.000 1.148 101 P CA 1.338 64.504 63.100 0.110 0.000 0.834 101 P CB 0.304 32.037 31.700 0.056 0.000 0.783 102 A N 0.126 123.024 122.820 0.130 0.000 1.933 102 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 102 A C 2.398 180.068 177.584 0.145 0.000 1.175 102 A CA 2.380 54.486 52.037 0.115 0.000 0.628 102 A CB -1.574 17.481 19.000 0.092 0.000 0.814 102 A HN 0.375 nan 8.150 nan 0.000 0.444 103 S N -1.353 114.467 115.700 0.199 0.000 2.423 103 S HA -0.133 4.336 4.470 -0.000 0.000 0.231 103 S C 1.771 176.518 174.600 0.244 0.000 1.014 103 S CA 1.239 59.596 58.200 0.262 0.000 0.965 103 S CB -0.675 62.712 63.200 0.310 0.000 0.785 103 S HN 0.532 nan 8.310 nan 0.000 0.495 104 F N 3.110 123.034 119.950 -0.043 0.000 2.146 104 F HA -0.017 4.510 4.527 -0.000 0.000 0.298 104 F C 2.506 178.191 175.800 -0.191 0.000 1.096 104 F CA 1.541 59.314 58.000 -0.378 0.000 1.275 104 F CB -0.398 38.274 39.000 -0.546 0.000 1.008 104 F HN 0.125 nan 8.300 nan 0.000 0.480 105 Q N -0.051 119.694 119.800 -0.093 0.000 2.364 105 Q HA -0.121 4.218 4.340 -0.000 0.000 0.207 105 Q C 1.406 177.335 176.000 -0.119 0.000 0.970 105 Q CA 0.827 56.538 55.803 -0.153 0.000 0.888 105 Q CB -0.891 27.831 28.738 -0.026 0.000 0.951 105 Q HN 0.488 nan 8.270 nan 0.000 0.469 106 N N 0.376 119.061 118.700 -0.025 0.000 2.467 106 N HA -0.012 4.728 4.740 -0.000 0.000 0.184 106 N C 1.548 177.100 175.510 0.070 0.000 1.106 106 N CA 0.125 53.181 53.050 0.009 0.000 0.892 106 N CB 0.450 39.011 38.487 0.124 0.000 0.969 106 N HN 0.043 nan 8.380 nan 0.000 0.454 107 V N 1.193 121.131 119.914 0.039 0.000 2.221 107 V HA -0.187 3.933 4.120 -0.000 0.000 0.242 107 V C 2.415 178.480 176.094 -0.047 0.000 1.041 107 V CA 1.453 63.791 62.300 0.063 0.000 0.995 107 V CB -0.388 31.379 31.823 -0.093 0.000 0.635 107 V HN 0.209 nan 8.190 nan 0.000 0.448 108 K N -0.644 119.665 120.400 -0.150 0.000 2.152 108 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 108 K C 2.064 178.595 176.600 -0.115 0.000 1.048 108 K CA 1.842 58.051 56.287 -0.129 0.000 0.933 108 K CB -0.008 32.396 32.500 -0.160 0.000 0.721 108 K HN 0.508 nan 8.250 nan 0.000 0.447 109 E N -1.097 119.025 120.200 -0.129 0.000 2.460 109 E HA -0.024 4.326 4.350 -0.000 0.000 0.200 109 E C 0.936 177.426 176.600 -0.184 0.000 1.011 109 E CA 0.137 56.457 56.400 -0.132 0.000 0.912 109 E CB 0.681 30.312 29.700 -0.114 0.000 0.953 109 E HN 0.162 nan 8.360 nan 0.000 0.494 110 E N -1.544 118.498 120.200 -0.264 0.000 2.879 110 E HA 0.019 4.369 4.350 -0.000 0.000 0.206 110 E C 1.205 177.452 176.600 -0.587 0.000 0.969 110 E CA 0.144 56.252 56.400 -0.487 0.000 1.496 110 E CB -0.241 29.042 29.700 -0.695 0.000 1.454 110 E HN 0.201 nan 8.360 nan 0.000 0.750 111 W N 1.339 122.583 121.300 -0.094 0.000 2.494 111 W HA -0.010 4.650 4.660 0.000 0.000 0.286 111 W C 2.169 178.544 176.519 -0.241 0.000 1.218 111 W CA 0.298 57.560 57.345 -0.139 0.000 1.313 111 W CB -0.209 29.180 29.460 -0.118 0.000 1.105 111 W HN -0.136 nan 8.180 nan 0.000 0.561 112 V N 1.277 121.153 119.914 -0.063 0.000 2.358 112 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 112 V C -0.539 175.456 176.094 -0.165 0.000 1.047 112 V CA 1.645 63.822 62.300 -0.204 0.000 1.035 112 V CB -1.999 29.740 31.823 -0.139 0.000 0.658 112 V HN -0.026 nan 8.190 nan 0.000 0.452 113 P HA -0.178 nan 4.420 nan 0.000 0.216 113 P C 1.671 178.940 177.300 -0.052 0.000 1.153 113 P CA 1.490 64.538 63.100 -0.086 0.000 0.848 113 P CB 0.077 31.721 31.700 -0.093 0.000 0.787 114 E N -0.252 119.922 120.200 -0.044 0.000 2.118 114 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 114 E C 1.878 178.533 176.600 0.091 0.000 0.992 114 E CA 1.019 57.468 56.400 0.083 0.000 0.804 114 E CB -0.582 29.156 29.700 0.064 0.000 0.741 114 E HN 0.120 nan 8.360 nan 0.000 0.458 115 L N 0.308 121.443 121.223 -0.146 0.000 2.109 115 L HA -0.085 4.254 4.340 -0.000 0.000 0.207 115 L C 2.684 179.465 176.870 -0.149 0.000 1.086 115 L CA 0.978 55.613 54.840 -0.342 0.000 0.760 115 L CB -0.376 41.269 42.059 -0.690 0.000 0.910 115 L HN 0.101 nan 8.230 nan 0.000 0.437 116 K N 0.064 120.403 120.400 -0.102 0.000 2.362 116 K HA -0.171 4.149 4.320 -0.000 0.000 0.200 116 K C 1.899 178.484 176.600 -0.026 0.000 1.046 116 K CA 0.873 57.137 56.287 -0.039 0.000 0.952 116 K CB 0.219 32.698 32.500 -0.034 0.000 0.753 116 K HN 0.271 nan 8.250 nan 0.000 0.466 117 E N -1.136 119.053 120.200 -0.018 0.000 2.276 117 E HA -0.068 4.281 4.350 -0.000 0.000 0.193 117 E C 0.731 177.210 176.600 -0.202 0.000 0.983 117 E CA 0.636 56.964 56.400 -0.120 0.000 0.861 117 E CB 0.367 29.965 29.700 -0.170 0.000 0.817 117 E HN 0.297 nan 8.360 nan 0.000 0.485 118 Y N -1.179 119.142 120.300 0.035 0.000 2.589 118 Y HA 0.366 4.916 4.550 -0.000 0.000 0.271 118 Y C 0.729 176.699 175.900 0.116 0.000 1.107 118 Y CA 0.381 58.545 58.100 0.107 0.000 1.273 118 Y CB 1.165 39.769 38.460 0.239 0.000 1.266 118 Y HN -0.049 nan 8.280 nan 0.000 0.504 119 A N 0.845 123.787 122.820 0.204 0.000 3.248 119 A HA 0.374 4.694 4.320 -0.000 0.000 0.315 119 A C -1.960 175.701 177.584 0.127 0.000 0.974 119 A CA -1.157 50.996 52.037 0.192 0.000 0.939 119 A CB -0.199 18.990 19.000 0.315 0.000 1.061 119 A HN 0.002 nan 8.150 nan 0.000 0.481 120 P HA -0.202 nan 4.420 nan 0.000 0.217 120 P C 0.346 177.705 177.300 0.098 0.000 1.162 120 P CA 1.454 64.595 63.100 0.069 0.000 0.901 120 P CB 0.140 31.867 31.700 0.046 0.000 0.793 121 N N -0.592 118.169 118.700 0.101 0.000 2.389 121 N HA 0.154 4.893 4.740 -0.000 0.000 0.260 121 N C -0.531 175.048 175.510 0.115 0.000 1.191 121 N CA -0.037 53.069 53.050 0.094 0.000 0.885 121 N CB 1.100 39.623 38.487 0.060 0.000 1.162 121 N HN 0.030 nan 8.380 nan 0.000 0.512 122 V N 3.003 123.026 119.914 0.183 0.000 2.394 122 V HA 0.322 4.442 4.120 -0.000 0.000 0.282 122 V C -1.811 174.449 176.094 0.276 0.000 1.031 122 V CA -1.520 60.911 62.300 0.218 0.000 0.881 122 V CB 1.656 33.670 31.823 0.318 0.000 0.982 122 V HN 0.081 nan 8.190 nan 0.000 0.451 123 P HA 0.364 nan 4.420 nan 0.000 0.272 123 P C -1.055 176.384 177.300 0.231 0.000 1.230 123 P CA 0.015 63.156 63.100 0.069 0.000 0.788 123 P CB 0.566 32.254 31.700 -0.021 0.000 0.949 124 F N -1.147 118.856 119.950 0.089 0.000 2.631 124 F HA 0.636 5.163 4.527 -0.001 0.000 0.308 124 F C -1.649 174.182 175.800 0.052 0.000 1.097 124 F CA -1.475 56.587 58.000 0.104 0.000 0.952 124 F CB 0.464 39.537 39.000 0.123 0.000 1.307 124 F HN -0.042 nan 8.300 nan 0.000 0.450 125 L N 2.584 123.936 121.223 0.215 0.000 2.332 125 L HA 0.574 4.914 4.340 -0.000 0.000 0.269 125 L C -0.763 176.249 176.870 0.237 0.000 1.016 125 L CA -0.921 53.990 54.840 0.119 0.000 0.809 125 L CB 1.757 43.815 42.059 -0.002 0.000 1.280 125 L HN 0.782 nan 8.230 nan 0.000 0.447 126 L N 2.954 124.310 121.223 0.221 0.000 2.298 126 L HA 0.512 4.852 4.340 -0.000 0.000 0.284 126 L C -1.388 175.618 176.870 0.227 0.000 1.013 126 L CA -0.483 54.544 54.840 0.313 0.000 0.824 126 L CB 1.046 43.367 42.059 0.436 0.000 1.221 126 L HN 0.374 nan 8.230 nan 0.000 0.418 127 I N 4.605 125.220 120.570 0.075 0.000 2.389 127 I HA 0.370 4.539 4.170 -0.000 0.000 0.288 127 I C 0.688 176.597 176.117 -0.346 0.000 0.999 127 I CA -0.516 60.680 61.300 -0.175 0.000 1.129 127 I CB 1.411 39.281 38.000 -0.217 0.000 1.288 127 I HN 0.543 nan 8.210 nan 0.000 0.444 128 G N 4.734 113.246 108.800 -0.480 0.000 2.325 128 G HA2 0.560 4.519 3.960 -0.000 0.000 0.298 128 G HA3 0.560 4.519 3.960 -0.000 0.000 0.298 128 G C 0.111 174.723 174.900 -0.480 0.000 1.134 128 G CA -0.157 44.473 45.100 -0.784 0.000 0.876 128 G HN 0.641 nan 8.290 nan 0.000 0.452 129 T N -0.264 114.029 114.554 -0.435 0.000 2.949 129 T HA 0.481 4.831 4.350 -0.000 0.000 0.287 129 T C 0.328 174.944 174.700 -0.139 0.000 1.034 129 T CA -0.533 61.431 62.100 -0.226 0.000 1.018 129 T CB 1.457 70.222 68.868 -0.172 0.000 1.135 129 T HN 0.691 nan 8.240 nan 0.000 0.532 130 Q N -0.086 119.661 119.800 -0.089 0.000 2.475 130 Q HA -0.174 4.165 4.340 -0.000 0.000 0.280 130 Q C 1.097 177.062 176.000 -0.059 0.000 1.234 130 Q CA 0.742 56.509 55.803 -0.060 0.000 0.873 130 Q CB -1.948 26.769 28.738 -0.034 0.000 1.256 130 Q HN 0.873 nan 8.270 nan 0.000 0.475 131 I N -2.064 118.465 120.570 -0.068 0.000 2.916 131 I HA -0.158 4.012 4.170 -0.000 0.000 0.267 131 I C 1.772 177.861 176.117 -0.046 0.000 1.263 131 I CA 1.533 62.803 61.300 -0.051 0.000 1.471 131 I CB -0.385 37.582 38.000 -0.055 0.000 1.089 131 I HN 0.188 nan 8.210 nan 0.000 0.468 132 D N 1.695 122.058 120.400 -0.061 0.000 2.310 132 D HA -0.172 4.468 4.640 -0.000 0.000 0.212 132 D C 1.780 178.047 176.300 -0.055 0.000 0.965 132 D CA 0.871 54.833 54.000 -0.065 0.000 0.879 132 D CB -0.039 40.704 40.800 -0.095 0.000 0.921 132 D HN 0.394 nan 8.370 nan 0.000 0.510 133 L N 0.555 121.750 121.223 -0.046 0.000 2.509 133 L HA 0.159 4.499 4.340 -0.000 0.000 0.222 133 L C 2.506 179.365 176.870 -0.019 0.000 1.123 133 L CA 0.285 55.106 54.840 -0.032 0.000 0.856 133 L CB -0.890 41.154 42.059 -0.024 0.000 0.985 133 L HN -0.041 nan 8.230 nan 0.000 0.456 134 R N 1.068 121.558 120.500 -0.017 0.000 2.170 134 R HA -0.171 4.169 4.340 -0.000 0.000 0.242 134 R C -0.291 176.003 176.300 -0.010 0.000 1.145 134 R CA 1.733 57.828 56.100 -0.008 0.000 0.984 134 R CB -0.079 30.218 30.300 -0.005 0.000 0.869 134 R HN 0.527 nan 8.270 nan 0.000 0.455 135 D N -1.030 119.362 120.400 -0.015 0.000 2.879 135 D HA 0.089 4.729 4.640 -0.000 0.000 0.351 135 D C -1.372 174.917 176.300 -0.017 0.000 1.239 135 D CA -0.644 53.347 54.000 -0.014 0.000 0.771 135 D CB 0.628 41.420 40.800 -0.013 0.000 1.176 135 D HN 0.010 nan 8.370 nan 0.000 0.496 136 D N 0.773 121.163 120.400 -0.017 0.000 2.274 136 D HA 0.266 4.906 4.640 -0.000 0.000 0.239 136 D C -1.379 174.913 176.300 -0.013 0.000 1.104 136 D CA -2.271 51.717 54.000 -0.019 0.000 0.840 136 D CB 1.858 42.644 40.800 -0.023 0.000 1.100 136 D HN -0.140 nan 8.370 nan 0.000 0.477 137 P HA -0.220 nan 4.420 nan 0.000 0.217 137 P C 0.909 178.205 177.300 -0.006 0.000 1.162 137 P CA 1.571 64.666 63.100 -0.008 0.000 0.901 137 P CB 0.233 31.928 31.700 -0.009 0.000 0.793 138 K N -1.301 119.095 120.400 -0.007 0.000 2.057 138 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 138 K C 2.073 178.672 176.600 -0.001 0.000 1.049 138 K CA 1.857 58.142 56.287 -0.004 0.000 0.931 138 K CB -0.657 31.840 32.500 -0.005 0.000 0.714 138 K HN 0.141 nan 8.250 nan 0.000 0.440 139 T N 1.302 115.854 114.554 -0.003 0.000 2.737 139 T HA -0.089 4.260 4.350 -0.000 0.000 0.265 139 T C 1.760 176.462 174.700 0.003 0.000 1.038 139 T CA 0.871 62.972 62.100 0.001 0.000 1.144 139 T CB -0.165 68.701 68.868 -0.003 0.000 0.866 139 T HN 0.095 nan 8.240 nan 0.000 0.434 140 L N 0.513 121.736 121.223 -0.001 0.000 2.131 140 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 140 L C 2.751 179.622 176.870 0.001 0.000 1.092 140 L CA 1.194 56.033 54.840 -0.000 0.000 0.759 140 L CB -0.393 41.664 42.059 -0.003 0.000 0.903 140 L HN 0.278 nan 8.230 nan 0.000 0.435 141 A N -0.720 122.101 122.820 0.001 0.000 1.930 141 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 141 A C 2.382 179.969 177.584 0.005 0.000 1.176 141 A CA 1.063 53.102 52.037 0.002 0.000 0.632 141 A CB -0.446 18.555 19.000 0.002 0.000 0.819 141 A HN 0.332 nan 8.150 nan 0.000 0.445 142 R N -0.826 119.678 120.500 0.007 0.000 2.096 142 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 142 R C 1.737 178.044 176.300 0.012 0.000 1.127 142 R CA 1.429 57.535 56.100 0.010 0.000 0.968 142 R CB -0.303 30.004 30.300 0.012 0.000 0.861 142 R HN 0.393 nan 8.270 nan 0.000 0.440 143 L N 1.226 122.456 121.223 0.011 0.000 2.072 143 L HA -0.068 4.272 4.340 -0.000 0.000 0.205 143 L C 1.554 178.429 176.870 0.008 0.000 1.079 143 L CA 1.619 56.466 54.840 0.011 0.000 0.752 143 L CB -0.575 41.490 42.059 0.010 0.000 0.906 143 L HN 0.183 nan 8.230 nan 0.000 0.436 144 N N -0.439 118.264 118.700 0.005 0.000 2.515 144 N HA -0.105 4.635 4.740 -0.000 0.000 0.191 144 N C 0.627 176.139 175.510 0.004 0.000 1.182 144 N CA 0.202 53.254 53.050 0.003 0.000 0.879 144 N CB 0.134 38.622 38.487 0.001 0.000 0.984 144 N HN 0.388 nan 8.380 nan 0.000 0.453 145 D N 0.575 120.979 120.400 0.007 0.000 2.137 145 D HA -0.054 4.586 4.640 -0.000 0.000 0.202 145 D C 1.370 177.675 176.300 0.008 0.000 0.970 145 D CA 0.756 54.761 54.000 0.007 0.000 0.837 145 D CB 0.261 41.067 40.800 0.009 0.000 0.981 145 D HN 0.165 nan 8.370 nan 0.000 0.475 146 M N 0.348 119.954 119.600 0.010 0.000 2.530 146 M HA 0.079 4.559 4.480 -0.000 0.000 0.231 146 M C -0.171 176.134 176.300 0.008 0.000 1.180 146 M CA 0.298 55.604 55.300 0.011 0.000 0.985 146 M CB 0.037 32.646 32.600 0.015 0.000 1.623 146 M HN -0.290 nan 8.290 nan 0.000 0.475 147 K N 0.670 121.074 120.400 0.006 0.000 2.971 147 K HA -0.204 4.116 4.320 -0.000 0.000 0.265 147 K C -0.718 175.884 176.600 0.003 0.000 1.052 147 K CA 0.987 57.276 56.287 0.003 0.000 0.780 147 K CB -1.512 30.990 32.500 0.003 0.000 1.214 147 K HN 0.510 nan 8.250 nan 0.000 0.478 148 E N 0.890 121.093 120.200 0.005 0.000 2.319 148 E HA 0.327 4.677 4.350 -0.000 0.000 0.268 148 E C 0.132 176.731 176.600 -0.002 0.000 1.050 148 E CA -0.400 56.002 56.400 0.004 0.000 0.878 148 E CB 1.240 30.947 29.700 0.012 0.000 1.066 148 E HN 0.211 nan 8.360 nan 0.000 0.406 149 K N -0.132 120.262 120.400 -0.010 0.000 2.466 149 K HA 0.541 4.861 4.320 -0.000 0.000 0.260 149 K C -2.819 173.768 176.600 -0.023 0.000 1.011 149 K CA -1.883 54.395 56.287 -0.014 0.000 0.871 149 K CB 0.159 32.648 32.500 -0.018 0.000 1.404 149 K HN 0.095 nan 8.250 nan 0.000 0.450 150 P HA 0.118 nan 4.420 nan 0.000 0.271 150 P C -0.472 176.794 177.300 -0.057 0.000 1.218 150 P CA -0.363 62.727 63.100 -0.017 0.000 0.780 150 P CB 0.295 31.993 31.700 -0.003 0.000 0.901 151 I N 2.610 123.133 120.570 -0.078 0.000 2.648 151 I HA -0.048 4.122 4.170 -0.000 0.000 0.284 151 I C 1.237 177.305 176.117 -0.082 0.000 1.153 151 I CA 0.195 61.377 61.300 -0.196 0.000 1.426 151 I CB -0.474 37.340 38.000 -0.309 0.000 1.381 151 I HN 0.544 nan 8.210 nan 0.000 0.571 152 C N 5.146 124.379 119.300 -0.113 0.000 2.345 152 C HA 0.552 5.012 4.460 -0.000 0.000 0.370 152 C C 1.798 176.786 174.990 -0.005 0.000 1.209 152 C CA -0.740 58.257 59.018 -0.036 0.000 2.133 152 C CB 0.862 28.576 27.740 -0.042 0.000 2.293 152 C HN 0.646 nan 8.230 nan 0.000 0.544 153 V N 1.589 121.538 119.914 0.059 0.000 2.332 153 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 153 V C 2.605 178.707 176.094 0.013 0.000 1.055 153 V CA 2.669 65.049 62.300 0.132 0.000 1.038 153 V CB -1.020 30.890 31.823 0.145 0.000 0.651 153 V HN 0.966 nan 8.190 nan 0.000 0.450 154 E N -0.287 119.904 120.200 -0.015 0.000 2.153 154 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 154 E C 2.275 178.826 176.600 -0.082 0.000 0.988 154 E CA 1.065 57.444 56.400 -0.035 0.000 0.811 154 E CB -0.216 29.472 29.700 -0.019 0.000 0.746 154 E HN 0.666 nan 8.360 nan 0.000 0.466 155 Q N -0.362 119.365 119.800 -0.121 0.000 2.123 155 Q HA -0.029 4.311 4.340 -0.000 0.000 0.199 155 Q C 2.347 178.277 176.000 -0.116 0.000 0.966 155 Q CA 1.132 56.861 55.803 -0.124 0.000 0.845 155 Q CB -0.103 28.461 28.738 -0.290 0.000 0.907 155 Q HN 0.407 nan 8.270 nan 0.000 0.439 156 G N 0.775 109.360 108.800 -0.358 0.000 2.408 156 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.217 156 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.217 156 G C 1.268 175.697 174.900 -0.785 0.000 1.150 156 G CA 0.415 45.005 45.100 -0.850 0.000 0.776 156 G HN 0.254 nan 8.290 nan 0.000 0.542 157 Q N -0.258 119.257 119.800 -0.476 0.000 2.049 157 Q HA 0.051 4.391 4.340 -0.000 0.000 0.198 157 Q C 2.490 178.460 176.000 -0.050 0.000 0.971 157 Q CA 1.146 56.877 55.803 -0.120 0.000 0.833 157 Q CB -0.113 28.628 28.738 0.005 0.000 0.896 157 Q HN 0.419 nan 8.270 nan 0.000 0.434 158 K N 0.747 121.115 120.400 -0.052 0.000 2.020 158 K HA -0.164 4.156 4.320 -0.000 0.000 0.212 158 K C 2.023 178.619 176.600 -0.007 0.000 1.050 158 K CA 1.050 57.327 56.287 -0.015 0.000 0.929 158 K CB -0.183 32.314 32.500 -0.006 0.000 0.714 158 K HN 0.178 nan 8.250 nan 0.000 0.443 159 L N 0.371 121.591 121.223 -0.005 0.000 2.131 159 L HA -0.148 4.191 4.340 -0.000 0.000 0.210 159 L C 2.278 179.158 176.870 0.016 0.000 1.092 159 L CA 1.634 56.466 54.840 -0.014 0.000 0.759 159 L CB -0.607 41.430 42.059 -0.037 0.000 0.903 159 L HN 0.336 nan 8.230 nan 0.000 0.435 160 A N -0.699 122.145 122.820 0.041 0.000 1.969 160 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 160 A C 2.324 179.936 177.584 0.046 0.000 1.169 160 A CA 1.232 53.323 52.037 0.091 0.000 0.635 160 A CB -0.245 18.841 19.000 0.144 0.000 0.810 160 A HN 0.309 nan 8.150 nan 0.000 0.445 161 K N -0.476 119.939 120.400 0.025 0.000 2.044 161 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 161 K C 1.959 178.564 176.600 0.009 0.000 1.049 161 K CA 1.413 57.706 56.287 0.010 0.000 0.945 161 K CB -0.114 32.390 32.500 0.007 0.000 0.724 161 K HN 0.599 nan 8.250 nan 0.000 0.440 162 E N 0.995 121.201 120.200 0.010 0.000 2.058 162 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 162 E C 1.950 178.565 176.600 0.025 0.000 0.997 162 E CA 1.577 57.981 56.400 0.008 0.000 0.801 162 E CB -0.181 29.515 29.700 -0.006 0.000 0.746 162 E HN 0.440 nan 8.360 nan 0.000 0.450 163 I N -3.188 117.413 120.570 0.051 0.000 3.111 163 I HA 0.198 4.367 4.170 -0.000 0.000 0.272 163 I C 1.260 177.465 176.117 0.146 0.000 1.268 163 I CA 0.839 62.209 61.300 0.117 0.000 1.467 163 I CB -0.161 37.940 38.000 0.168 0.000 1.087 163 I HN 0.201 nan 8.210 nan 0.000 0.467 164 G N 1.736 110.558 108.800 0.037 0.000 2.137 164 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.237 164 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.237 164 G C 0.426 175.148 174.900 -0.297 0.000 1.002 164 G CA 0.110 45.172 45.100 -0.063 0.000 0.702 164 G HN 0.963 nan 8.290 nan 0.000 0.515 165 A N -1.173 121.464 122.820 -0.305 0.000 2.429 165 A HA 0.473 4.792 4.320 -0.000 0.000 0.242 165 A C 1.853 179.265 177.584 -0.286 0.000 1.088 165 A CA 0.746 52.474 52.037 -0.514 0.000 0.784 165 A CB 0.101 19.046 19.000 -0.092 0.000 1.038 165 A HN 1.099 nan 8.150 nan 0.000 0.501 166 C N -0.671 118.468 119.300 -0.269 0.000 2.467 166 C HA 0.264 4.724 4.460 -0.000 0.000 0.279 166 C C 1.205 176.153 174.990 -0.070 0.000 1.347 166 C CA 0.295 59.223 59.018 -0.150 0.000 1.748 166 C CB -2.160 25.500 27.740 -0.133 0.000 1.977 166 C HN 1.089 nan 8.230 nan 0.000 0.501 167 C N -3.280 116.000 119.300 -0.034 0.000 3.211 167 C HA 0.587 5.047 4.460 -0.000 0.000 0.350 167 C C -1.410 173.654 174.990 0.124 0.000 1.413 167 C CA -1.277 57.762 59.018 0.036 0.000 1.203 167 C CB 0.367 28.114 27.740 0.012 0.000 1.506 167 C HN 0.374 nan 8.230 nan 0.000 0.448 168 Y N 1.165 121.473 120.300 0.013 0.000 2.331 168 Y HA 0.759 5.309 4.550 0.000 0.000 0.338 168 Y C -0.543 175.357 175.900 0.001 0.000 0.992 168 Y CA -0.879 57.244 58.100 0.039 0.000 1.121 168 Y CB 1.323 39.829 38.460 0.078 0.000 1.184 168 Y HN 0.784 nan 8.280 nan 0.000 0.469 169 V N 5.749 125.334 119.914 -0.548 0.000 2.735 169 V HA 0.467 4.587 4.120 -0.000 0.000 0.310 169 V C -0.776 174.849 176.094 -0.781 0.000 1.061 169 V CA -1.157 60.799 62.300 -0.573 0.000 0.913 169 V CB 2.019 33.647 31.823 -0.326 0.000 1.005 169 V HN 0.741 nan 8.190 nan 0.000 0.428 170 E N 1.727 121.573 120.200 -0.589 0.000 2.221 170 E HA 0.756 5.106 4.350 -0.000 0.000 0.268 170 E C -0.973 175.470 176.600 -0.262 0.000 0.933 170 E CA -0.504 55.636 56.400 -0.435 0.000 0.809 170 E CB 2.293 31.820 29.700 -0.289 0.000 1.190 170 E HN 0.958 nan 8.360 nan 0.000 0.406 171 C N -0.600 118.573 119.300 -0.211 0.000 3.332 171 C HA 0.790 5.250 4.460 -0.000 0.000 0.329 171 C C -0.661 174.268 174.990 -0.101 0.000 1.434 171 C CA -0.922 58.016 59.018 -0.134 0.000 1.314 171 C CB 1.280 28.948 27.740 -0.119 0.000 1.664 171 C HN 0.622 nan 8.230 nan 0.000 0.457 172 S N 0.090 115.752 115.700 -0.064 0.000 2.552 172 S HA 0.638 5.107 4.470 -0.000 0.000 0.314 172 S C 0.783 175.377 174.600 -0.010 0.000 1.099 172 S CA 0.276 58.444 58.200 -0.053 0.000 1.070 172 S CB 1.447 64.603 63.200 -0.073 0.000 0.998 172 S HN 2.045 nan 8.310 nan 0.000 0.474 173 A N 4.639 127.481 122.820 0.036 0.000 1.972 173 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 173 A C 1.873 179.553 177.584 0.160 0.000 1.169 173 A CA 1.403 53.529 52.037 0.148 0.000 0.635 173 A CB -0.683 18.468 19.000 0.251 0.000 0.810 173 A HN 0.862 nan 8.150 nan 0.000 0.446 174 L N 0.258 121.398 121.223 -0.137 0.000 2.027 174 L HA -0.104 4.236 4.340 -0.000 0.000 0.206 174 L C 2.591 179.339 176.870 -0.203 0.000 1.074 174 L CA 2.895 57.439 54.840 -0.493 0.000 0.745 174 L CB -0.685 41.001 42.059 -0.621 0.000 0.898 174 L HN 0.535 nan 8.230 nan 0.000 0.433 175 T N -5.395 109.089 114.554 -0.118 0.000 3.060 175 T HA 0.148 4.498 4.350 -0.000 0.000 0.249 175 T C 1.017 175.708 174.700 -0.014 0.000 1.079 175 T CA 0.533 62.596 62.100 -0.062 0.000 1.013 175 T CB 0.280 69.110 68.868 -0.064 0.000 0.975 175 T HN 0.383 nan 8.240 nan 0.000 0.518 176 Q N -0.167 119.639 119.800 0.009 0.000 2.324 176 Q HA -0.178 4.162 4.340 -0.000 0.000 0.200 176 Q C 0.275 176.291 176.000 0.026 0.000 0.645 176 Q CA 1.404 57.231 55.803 0.041 0.000 1.377 176 Q CB -1.803 26.968 28.738 0.054 0.000 1.486 176 Q HN 0.717 nan 8.270 nan 0.000 0.796 177 K N 0.457 120.855 120.400 -0.002 0.000 2.511 177 K HA 0.123 4.443 4.320 -0.000 0.000 0.280 177 K C 1.345 177.932 176.600 -0.021 0.000 1.008 177 K CA 1.416 57.696 56.287 -0.012 0.000 1.050 177 K CB -0.305 32.179 32.500 -0.027 0.000 0.889 177 K HN 0.486 nan 8.250 nan 0.000 0.484 178 G N 3.309 112.097 108.800 -0.020 0.000 2.267 178 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.257 178 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.257 178 G C 0.585 175.466 174.900 -0.032 0.000 0.998 178 G CA 0.280 45.352 45.100 -0.048 0.000 0.620 178 G HN 0.561 nan 8.290 nan 0.000 0.529 179 L N 1.258 122.499 121.223 0.030 0.000 1.994 179 L HA 0.114 4.454 4.340 -0.000 0.000 0.208 179 L C 2.774 179.738 176.870 0.157 0.000 1.071 179 L CA 3.093 57.996 54.840 0.105 0.000 0.745 179 L CB -0.768 41.418 42.059 0.211 0.000 0.892 179 L HN 0.517 nan 8.230 nan 0.000 0.431 180 K N -1.331 119.176 120.400 0.178 0.000 2.044 180 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 180 K C 1.834 178.497 176.600 0.104 0.000 1.049 180 K CA 2.177 58.587 56.287 0.206 0.000 0.927 180 K CB -0.197 32.393 32.500 0.151 0.000 0.713 180 K HN 0.373 nan 8.250 nan 0.000 0.443 181 T N 0.766 115.334 114.554 0.024 0.000 2.720 181 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 181 T C 1.927 176.562 174.700 -0.108 0.000 1.037 181 T CA 1.436 63.517 62.100 -0.033 0.000 1.144 181 T CB -0.325 68.509 68.868 -0.058 0.000 0.864 181 T HN 0.025 nan 8.240 nan 0.000 0.444 182 V N 0.848 120.645 119.914 -0.196 0.000 2.252 182 V HA -0.198 3.922 4.120 -0.000 0.000 0.249 182 V C 2.143 177.937 176.094 -0.499 0.000 1.056 182 V CA 1.891 63.943 62.300 -0.413 0.000 1.022 182 V CB -0.759 30.680 31.823 -0.640 0.000 0.641 182 V HN 0.431 nan 8.190 nan 0.000 0.445 183 F N -0.244 119.559 119.950 -0.246 0.000 2.335 183 F HA -0.002 4.525 4.527 -0.000 0.000 0.296 183 F C 2.226 177.968 175.800 -0.097 0.000 1.091 183 F CA 0.967 58.819 58.000 -0.246 0.000 1.399 183 F CB -0.565 38.108 39.000 -0.545 0.000 1.067 183 F HN 0.145 nan 8.300 nan 0.000 0.520 184 D N 0.413 120.869 120.400 0.093 0.000 2.133 184 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 184 D C 2.078 178.378 176.300 -0.001 0.000 0.997 184 D CA 1.272 55.306 54.000 0.056 0.000 0.840 184 D CB -0.197 40.631 40.800 0.048 0.000 0.947 184 D HN 0.235 nan 8.370 nan 0.000 0.452 185 E N 0.121 120.292 120.200 -0.049 0.000 2.216 185 E HA 0.031 4.381 4.350 -0.000 0.000 0.192 185 E C 2.043 178.599 176.600 -0.074 0.000 0.988 185 E CA 0.440 56.801 56.400 -0.066 0.000 0.834 185 E CB -0.069 29.577 29.700 -0.089 0.000 0.772 185 E HN 0.190 nan 8.360 nan 0.000 0.479 186 A N 1.256 124.021 122.820 -0.092 0.000 1.902 186 A HA -0.152 4.167 4.320 -0.000 0.000 0.217 186 A C 2.294 179.854 177.584 -0.041 0.000 1.181 186 A CA 1.042 53.036 52.037 -0.071 0.000 0.623 186 A CB -0.605 18.350 19.000 -0.075 0.000 0.818 186 A HN 0.158 nan 8.150 nan 0.000 0.443 187 I N -0.524 120.032 120.570 -0.023 0.000 2.179 187 I HA -0.263 3.906 4.170 -0.000 0.000 0.242 187 I C 2.364 178.430 176.117 -0.086 0.000 1.088 187 I CA 1.381 62.646 61.300 -0.059 0.000 1.357 187 I CB -0.282 37.697 38.000 -0.035 0.000 1.051 187 I HN 0.310 nan 8.210 nan 0.000 0.409 188 I N 0.631 121.165 120.570 -0.060 0.000 2.127 188 I HA -0.346 3.824 4.170 -0.000 0.000 0.241 188 I C 2.764 178.845 176.117 -0.060 0.000 1.075 188 I CA 1.521 62.788 61.300 -0.056 0.000 1.334 188 I CB -0.454 37.523 38.000 -0.038 0.000 1.040 188 I HN 0.213 nan 8.210 nan 0.000 0.405 189 A N 0.663 123.448 122.820 -0.058 0.000 1.997 189 A HA -0.228 4.092 4.320 -0.000 0.000 0.221 189 A C 2.234 179.784 177.584 -0.057 0.000 1.172 189 A CA 1.824 53.826 52.037 -0.058 0.000 0.645 189 A CB -0.859 18.105 19.000 -0.060 0.000 0.813 189 A HN 0.465 nan 8.150 nan 0.000 0.454 190 I N -1.474 119.055 120.570 -0.068 0.000 2.206 190 I HA -0.124 4.045 4.170 -0.000 0.000 0.239 190 I C 1.684 177.751 176.117 -0.082 0.000 1.078 190 I CA 0.597 61.852 61.300 -0.074 0.000 1.367 190 I CB -0.241 37.702 38.000 -0.095 0.000 1.078 190 I HN 0.160 nan 8.210 nan 0.000 0.413 191 L N 0.591 121.744 121.223 -0.117 0.000 2.622 191 L HA -0.002 4.338 4.340 -0.000 0.000 0.233 191 L C 0.930 177.764 176.870 -0.060 0.000 1.156 191 L CA 1.247 56.018 54.840 -0.115 0.000 0.866 191 L CB -1.414 40.533 42.059 -0.186 0.000 0.980 191 L HN 0.073 nan 8.230 nan 0.000 0.448 192 T N 1.776 116.300 114.554 -0.051 0.000 3.182 192 T HA 0.300 4.650 4.350 -0.000 0.000 0.274 192 T C -0.966 173.719 174.700 -0.025 0.000 0.997 192 T CA -0.144 61.936 62.100 -0.033 0.000 1.082 192 T CB -0.027 68.820 68.868 -0.035 0.000 1.005 192 T HN 0.339 nan 8.240 nan 0.000 0.688 193 P HA 0.000 nan 4.420 nan 0.000 0.216 193 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 193 P CB 0.000 31.700 31.700 0.001 0.000 0.726