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 1nks_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIGIVTGIP GVGKSTVLAK VKEILDNQGI NNKIINYGDF MLATALKLGY DATA SEQUENCE AKDRDEMRKL SVEKQKKLQI DAAKGIAEEA RAGGEGYLFI DTHAVIRTPS DATA SEQUENCE GYLPGLPSYV ITEINPSVIF LLEADPKIIL SRQKRDTTRN RNDYSDESVI DATA SEQUENCE LETINFARYA ATASAVLAGS TVKVIVNVEG DPSIAANEII RSMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 K N 1.696 122.125 120.400 0.048 0.000 2.368 2 K HA 0.552 4.872 4.320 0.000 0.000 0.282 2 K C -1.112 175.453 176.600 -0.058 0.000 1.035 2 K CA 0.038 56.342 56.287 0.028 0.000 0.973 2 K CB 0.659 33.223 32.500 0.107 0.000 0.957 2 K HN 0.480 nan 8.250 nan 0.000 0.474 3 I N 1.919 122.441 120.570 -0.080 0.000 2.353 3 I HA 0.276 4.446 4.170 0.000 0.000 0.293 3 I C 0.586 176.630 176.117 -0.120 0.000 0.992 3 I CA -0.443 60.790 61.300 -0.112 0.000 1.268 3 I CB 1.831 39.791 38.000 -0.067 0.000 1.387 3 I HN 0.601 nan 8.210 nan 0.000 0.478 4 G N 6.728 115.450 108.800 -0.129 0.000 2.590 4 G HA2 0.707 4.667 3.960 0.000 0.000 0.310 4 G HA3 0.707 4.667 3.960 0.000 0.000 0.310 4 G C -0.904 174.132 174.900 0.225 0.000 1.347 4 G CA -0.443 44.709 45.100 0.087 0.000 0.963 4 G HN 0.472 nan 8.290 nan 0.000 0.494 5 I N 2.309 122.990 120.570 0.186 0.000 2.312 5 I HA 0.219 4.389 4.170 0.000 0.000 0.290 5 I C -0.258 176.020 176.117 0.269 0.000 1.008 5 I CA -0.800 60.594 61.300 0.156 0.000 1.226 5 I CB 1.934 39.948 38.000 0.023 0.000 1.371 5 I HN 0.034 nan 8.210 nan 0.000 0.468 6 V N 5.660 125.713 119.914 0.232 0.000 2.364 6 V HA 0.410 4.530 4.120 0.000 0.000 0.272 6 V C 0.429 176.560 176.094 0.061 0.000 1.036 6 V CA -0.332 62.069 62.300 0.169 0.000 0.880 6 V CB 1.106 32.943 31.823 0.023 0.000 0.991 6 V HN 0.863 nan 8.190 nan 0.000 0.460 7 T N 1.574 116.168 114.554 0.067 0.000 2.916 7 T HA 0.946 5.296 4.350 0.000 0.000 0.292 7 T C -0.195 174.522 174.700 0.029 0.000 1.064 7 T CA -0.412 61.698 62.100 0.016 0.000 1.011 7 T CB 2.309 71.197 68.868 0.033 0.000 1.152 7 T HN 1.128 nan 8.240 nan 0.000 0.510 8 G N 0.822 109.643 108.800 0.035 0.000 2.616 8 G HA2 0.530 4.490 3.960 0.000 0.000 0.294 8 G HA3 0.530 4.490 3.960 0.000 0.000 0.294 8 G C -0.782 174.196 174.900 0.131 0.000 1.489 8 G CA -0.915 44.222 45.100 0.060 0.000 0.836 8 G HN 1.209 nan 8.290 nan 0.000 0.527 9 I N -0.658 119.994 120.570 0.137 0.000 2.764 9 I HA 0.567 4.737 4.170 0.000 0.000 0.294 9 I C -2.278 173.974 176.117 0.225 0.000 1.045 9 I CA -2.210 59.217 61.300 0.211 0.000 1.340 9 I CB 0.924 39.048 38.000 0.208 0.000 1.436 9 I HN 0.112 nan 8.210 nan 0.000 0.567 10 P HA 0.121 nan 4.420 nan 0.000 0.264 10 P C 0.617 178.077 177.300 0.267 0.000 1.183 10 P CA 0.839 64.066 63.100 0.213 0.000 0.763 10 P CB 0.585 32.351 31.700 0.110 0.000 0.807 11 G N 1.663 110.564 108.800 0.169 0.000 2.141 11 G HA2 -0.229 3.731 3.960 0.000 0.000 0.231 11 G HA3 -0.229 3.731 3.960 0.000 0.000 0.231 11 G C 0.475 175.425 174.900 0.082 0.000 0.984 11 G CA 0.116 45.300 45.100 0.140 0.000 0.660 11 G HN 0.557 nan 8.290 nan 0.000 0.525 12 V N -2.472 117.481 119.914 0.066 0.000 3.650 12 V HA 0.618 4.738 4.120 0.000 0.000 0.271 12 V C 1.863 177.964 176.094 0.012 0.000 1.281 12 V CA 1.073 63.391 62.300 0.029 0.000 1.120 12 V CB 0.039 31.875 31.823 0.021 0.000 0.856 12 V HN 2.175 nan 8.190 nan 0.000 0.443 13 G N 0.979 109.789 108.800 0.016 0.000 2.142 13 G HA2 -0.281 3.679 3.960 0.000 0.000 0.225 13 G HA3 -0.281 3.679 3.960 0.000 0.000 0.225 13 G C 0.801 175.689 174.900 -0.020 0.000 1.015 13 G CA 0.570 45.669 45.100 -0.002 0.000 0.716 13 G HN 0.467 nan 8.290 nan 0.000 0.508 14 K N 0.663 121.054 120.400 -0.016 0.000 2.063 14 K HA -0.153 4.167 4.320 0.000 0.000 0.208 14 K C 2.837 179.407 176.600 -0.050 0.000 1.048 14 K CA 2.145 58.408 56.287 -0.039 0.000 0.928 14 K CB -0.265 32.217 32.500 -0.030 0.000 0.713 14 K HN 0.703 nan 8.250 nan 0.000 0.442 15 S N -0.511 115.172 115.700 -0.029 0.000 2.428 15 S HA -0.080 4.390 4.470 0.000 0.000 0.230 15 S C 1.911 176.488 174.600 -0.040 0.000 1.014 15 S CA 1.468 59.649 58.200 -0.031 0.000 0.957 15 S CB -0.376 62.818 63.200 -0.011 0.000 0.784 15 S HN 0.233 nan 8.310 nan 0.000 0.499 16 T N 2.532 117.063 114.554 -0.037 0.000 2.732 16 T HA 0.016 4.366 4.350 0.000 0.000 0.261 16 T C 1.951 176.613 174.700 -0.063 0.000 1.040 16 T CA 1.293 63.369 62.100 -0.040 0.000 1.145 16 T CB -0.661 68.189 68.868 -0.031 0.000 0.866 16 T HN 0.256 nan 8.240 nan 0.000 0.427 17 V N 1.737 121.604 119.914 -0.077 0.000 2.332 17 V HA -0.151 3.969 4.120 0.000 0.000 0.248 17 V C 2.527 178.529 176.094 -0.153 0.000 1.055 17 V CA 1.508 63.739 62.300 -0.114 0.000 1.038 17 V CB -0.722 31.024 31.823 -0.129 0.000 0.651 17 V HN 0.428 nan 8.190 nan 0.000 0.450 18 L N -0.368 120.767 121.223 -0.148 0.000 2.083 18 L HA -0.182 4.159 4.340 0.000 0.000 0.209 18 L C 2.675 179.465 176.870 -0.133 0.000 1.083 18 L CA 1.429 56.164 54.840 -0.176 0.000 0.752 18 L CB -0.704 41.276 42.059 -0.133 0.000 0.899 18 L HN 0.396 nan 8.230 nan 0.000 0.433 19 A N -0.227 122.541 122.820 -0.086 0.000 1.858 19 A HA -0.201 4.119 4.320 0.000 0.000 0.216 19 A C 2.342 179.887 177.584 -0.065 0.000 1.190 19 A CA 1.430 53.432 52.037 -0.058 0.000 0.617 19 A CB -0.365 18.611 19.000 -0.040 0.000 0.827 19 A HN 0.181 nan 8.150 nan 0.000 0.443 20 K N -0.262 120.093 120.400 -0.075 0.000 2.074 20 K HA -0.127 4.193 4.320 0.000 0.000 0.209 20 K C 2.013 178.560 176.600 -0.088 0.000 1.048 20 K CA 1.491 57.735 56.287 -0.071 0.000 0.926 20 K CB -0.769 31.687 32.500 -0.073 0.000 0.713 20 K HN 0.334 nan 8.250 nan 0.000 0.444 21 V N 1.537 121.361 119.914 -0.149 0.000 2.324 21 V HA -0.284 3.836 4.120 0.000 0.000 0.250 21 V C 2.515 178.557 176.094 -0.087 0.000 1.060 21 V CA 1.928 64.118 62.300 -0.184 0.000 1.042 21 V CB -0.398 31.175 31.823 -0.417 0.000 0.650 21 V HN 0.375 nan 8.190 nan 0.000 0.450 22 K N 0.029 120.390 120.400 -0.066 0.000 2.026 22 K HA -0.243 4.077 4.320 0.000 0.000 0.208 22 K C 2.253 178.857 176.600 0.008 0.000 1.048 22 K CA 1.937 58.223 56.287 -0.003 0.000 0.929 22 K CB -0.179 32.321 32.500 -0.000 0.000 0.713 22 K HN 0.696 nan 8.250 nan 0.000 0.439 23 E N 0.875 121.070 120.200 -0.009 0.000 2.007 23 E HA -0.221 4.129 4.350 0.000 0.000 0.194 23 E C 1.994 178.597 176.600 0.005 0.000 0.999 23 E CA 1.647 58.046 56.400 -0.002 0.000 0.811 23 E CB -0.313 29.381 29.700 -0.010 0.000 0.762 23 E HN 0.336 nan 8.360 nan 0.000 0.450 24 I N 1.048 121.616 120.570 -0.002 0.000 2.185 24 I HA -0.313 3.857 4.170 0.000 0.000 0.246 24 I C 2.617 178.755 176.117 0.034 0.000 1.088 24 I CA 1.195 62.501 61.300 0.010 0.000 1.347 24 I CB -0.376 37.624 38.000 0.000 0.000 1.041 24 I HN 0.282 nan 8.210 nan 0.000 0.415 25 L N -0.056 121.199 121.223 0.053 0.000 2.156 25 L HA -0.166 4.174 4.340 0.000 0.000 0.208 25 L C 2.046 178.949 176.870 0.055 0.000 1.095 25 L CA 0.916 55.807 54.840 0.085 0.000 0.770 25 L CB -0.578 41.572 42.059 0.152 0.000 0.914 25 L HN 0.194 nan 8.230 nan 0.000 0.439 26 D N 0.151 120.575 120.400 0.041 0.000 2.117 26 D HA -0.124 4.516 4.640 0.000 0.000 0.198 26 D C 1.160 177.472 176.300 0.020 0.000 0.982 26 D CA 1.004 55.021 54.000 0.028 0.000 0.828 26 D CB -0.245 40.569 40.800 0.024 0.000 0.967 26 D HN 0.170 nan 8.370 nan 0.000 0.464 27 N N 0.923 119.634 118.700 0.018 0.000 2.542 27 N HA 0.041 4.781 4.740 0.000 0.000 0.234 27 N C 0.327 175.848 175.510 0.017 0.000 1.257 27 N CA 0.247 53.306 53.050 0.014 0.000 0.883 27 N CB 0.398 38.892 38.487 0.011 0.000 1.197 27 N HN 0.372 nan 8.380 nan 0.000 0.488 28 Q N -2.212 117.600 119.800 0.019 0.000 1.752 28 Q HA 0.119 4.459 4.340 0.000 0.000 0.169 28 Q C 0.443 176.449 176.000 0.010 0.000 0.747 28 Q CA 0.155 55.970 55.803 0.019 0.000 0.814 28 Q CB 0.738 29.496 28.738 0.033 0.000 1.218 28 Q HN 0.290 nan 8.270 nan 0.000 0.384 29 G N 2.176 110.982 108.800 0.009 0.000 2.283 29 G HA2 -0.270 3.690 3.960 0.000 0.000 0.280 29 G HA3 -0.270 3.690 3.960 0.000 0.000 0.280 29 G C 0.151 175.044 174.900 -0.013 0.000 1.029 29 G CA 0.431 45.531 45.100 0.000 0.000 0.840 29 G HN 0.343 nan 8.290 nan 0.000 0.505 30 I N 0.225 120.790 120.570 -0.008 0.000 2.395 30 I HA 0.109 4.279 4.170 0.000 0.000 0.289 30 I C 0.748 176.841 176.117 -0.041 0.000 1.023 30 I CA -0.876 60.394 61.300 -0.052 0.000 1.350 30 I CB 0.927 38.890 38.000 -0.062 0.000 1.409 30 I HN 0.108 nan 8.210 nan 0.000 0.507 31 N N 6.140 124.792 118.700 -0.080 0.000 2.447 31 N HA 0.015 4.755 4.740 0.000 0.000 0.263 31 N C -0.865 174.636 175.510 -0.016 0.000 1.226 31 N CA 0.272 53.297 53.050 -0.043 0.000 0.906 31 N CB 0.077 38.528 38.487 -0.060 0.000 1.060 31 N HN 0.758 nan 8.380 nan 0.000 0.468 32 N N 0.646 119.377 118.700 0.051 0.000 2.367 32 N HA 0.381 5.121 4.740 0.000 0.000 0.278 32 N C -1.717 173.870 175.510 0.128 0.000 1.117 32 N CA -0.867 52.259 53.050 0.125 0.000 0.867 32 N CB 1.508 40.134 38.487 0.232 0.000 1.649 32 N HN 0.292 nan 8.380 nan 0.000 0.479 33 K N 1.462 121.951 120.400 0.148 0.000 2.371 33 K HA 0.574 4.894 4.320 0.000 0.000 0.251 33 K C -1.193 175.525 176.600 0.196 0.000 0.934 33 K CA -0.767 55.603 56.287 0.138 0.000 0.798 33 K CB 1.653 34.217 32.500 0.107 0.000 1.204 33 K HN 0.596 nan 8.250 nan 0.000 0.427 34 I N 5.349 126.023 120.570 0.173 0.000 2.466 34 I HA 0.323 4.494 4.170 0.000 0.000 0.279 34 I C -0.654 175.553 176.117 0.149 0.000 1.033 34 I CA -0.539 60.872 61.300 0.185 0.000 1.123 34 I CB 1.112 39.194 38.000 0.136 0.000 1.237 34 I HN 0.403 nan 8.210 nan 0.000 0.460 35 I N 5.484 126.155 120.570 0.170 0.000 2.392 35 I HA 0.259 4.429 4.170 0.000 0.000 0.295 35 I C 0.290 176.509 176.117 0.170 0.000 0.985 35 I CA -0.550 60.859 61.300 0.181 0.000 1.221 35 I CB 1.479 39.612 38.000 0.223 0.000 1.366 35 I HN 0.536 nan 8.210 nan 0.000 0.467 36 N N 5.035 123.832 118.700 0.162 0.000 2.414 36 N HA 0.004 4.744 4.740 0.000 0.000 0.256 36 N C 0.552 176.183 175.510 0.202 0.000 1.029 36 N CA -0.056 53.084 53.050 0.149 0.000 0.948 36 N CB 0.822 39.371 38.487 0.103 0.000 1.102 36 N HN 0.604 nan 8.380 nan 0.000 0.496 37 Y N 4.291 124.644 120.300 0.087 0.000 2.114 37 Y HA -0.105 4.445 4.550 0.000 0.000 0.282 37 Y C 2.033 178.013 175.900 0.134 0.000 1.165 37 Y CA 2.490 60.646 58.100 0.093 0.000 1.148 37 Y CB -0.402 38.087 38.460 0.048 0.000 0.972 37 Y HN 0.657 nan 8.280 nan 0.000 0.504 38 G N -0.411 108.447 108.800 0.097 0.000 2.422 38 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 38 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 38 G C 1.340 176.244 174.900 0.006 0.000 1.146 38 G CA 1.105 46.222 45.100 0.028 0.000 0.769 38 G HN 0.402 nan 8.290 nan 0.000 0.547 39 D N 0.099 120.530 120.400 0.052 0.000 2.117 39 D HA -0.093 4.547 4.640 0.000 0.000 0.197 39 D C 1.960 178.275 176.300 0.024 0.000 0.987 39 D CA 0.472 54.492 54.000 0.034 0.000 0.829 39 D CB -0.359 40.469 40.800 0.046 0.000 0.961 39 D HN 0.286 nan 8.370 nan 0.000 0.460 40 F N 0.823 120.717 119.950 -0.094 0.000 2.234 40 F HA -0.059 4.468 4.527 0.000 0.000 0.299 40 F C 2.386 178.081 175.800 -0.176 0.000 1.087 40 F CA 0.855 58.786 58.000 -0.114 0.000 1.340 40 F CB -0.142 38.801 39.000 -0.094 0.000 1.031 40 F HN -0.156 nan 8.300 nan 0.000 0.500 41 M N -0.991 118.597 119.600 -0.019 0.000 2.067 41 M HA -0.197 4.283 4.480 0.000 0.000 0.260 41 M C 2.167 178.424 176.300 -0.071 0.000 1.069 41 M CA 1.390 56.630 55.300 -0.100 0.000 1.117 41 M CB -0.621 31.862 32.600 -0.194 0.000 1.334 41 M HN 0.244 nan 8.290 nan 0.000 0.407 42 L N 0.762 121.950 121.223 -0.059 0.000 1.997 42 L HA -0.212 4.128 4.340 0.000 0.000 0.216 42 L C 2.462 179.282 176.870 -0.083 0.000 1.074 42 L CA 2.482 57.290 54.840 -0.052 0.000 0.763 42 L CB -1.347 40.691 42.059 -0.034 0.000 0.890 42 L HN 0.301 nan 8.230 nan 0.000 0.434 43 A N -1.533 121.212 122.820 -0.125 0.000 1.873 43 A HA -0.279 4.041 4.320 0.000 0.000 0.218 43 A C 2.233 179.714 177.584 -0.173 0.000 1.193 43 A CA 2.841 54.769 52.037 -0.182 0.000 0.629 43 A CB -1.386 17.412 19.000 -0.337 0.000 0.826 43 A HN 0.578 nan 8.150 nan 0.000 0.447 44 T N 0.358 114.813 114.554 -0.164 0.000 2.788 44 T HA 0.024 4.374 4.350 0.000 0.000 0.268 44 T C 2.136 176.727 174.700 -0.182 0.000 1.044 44 T CA 1.495 63.511 62.100 -0.140 0.000 1.139 44 T CB -0.534 68.290 68.868 -0.073 0.000 0.867 44 T HN 0.643 nan 8.240 nan 0.000 0.454 45 A N 2.005 124.727 122.820 -0.164 0.000 1.841 45 A HA -0.053 4.267 4.320 0.000 0.000 0.216 45 A C 2.297 179.830 177.584 -0.085 0.000 1.199 45 A CA 1.467 53.408 52.037 -0.160 0.000 0.621 45 A CB -1.138 17.828 19.000 -0.057 0.000 0.835 45 A HN 0.452 nan 8.150 nan 0.000 0.445 46 L N -0.639 120.552 121.223 -0.053 0.000 2.011 46 L HA -0.272 4.068 4.340 0.000 0.000 0.225 46 L C 1.824 178.677 176.870 -0.029 0.000 1.084 46 L CA 2.018 56.840 54.840 -0.030 0.000 0.791 46 L CB -0.602 41.430 42.059 -0.045 0.000 0.898 46 L HN 0.350 nan 8.230 nan 0.000 0.440 47 K N 0.184 120.549 120.400 -0.058 0.000 2.878 47 K HA 0.092 4.412 4.320 0.000 0.000 0.242 47 K C 0.622 177.197 176.600 -0.042 0.000 0.985 47 K CA 0.228 56.485 56.287 -0.050 0.000 1.168 47 K CB 0.065 32.522 32.500 -0.073 0.000 0.993 47 K HN 0.377 nan 8.250 nan 0.000 0.476 48 L N -1.960 119.250 121.223 -0.020 0.000 4.368 48 L HA 0.059 4.400 4.340 0.000 0.000 0.430 48 L C 0.890 177.883 176.870 0.205 0.000 1.098 48 L CA 0.097 54.954 54.840 0.029 0.000 1.557 48 L CB 0.815 42.776 42.059 -0.163 0.000 1.638 48 L HN 0.428 nan 8.230 nan 0.000 0.622 49 G N 0.279 109.159 108.800 0.134 0.000 2.205 49 G HA2 -0.428 3.532 3.960 0.000 0.000 0.269 49 G HA3 -0.428 3.532 3.960 0.000 0.000 0.269 49 G C 0.624 175.655 174.900 0.219 0.000 0.977 49 G CA 1.254 46.441 45.100 0.145 0.000 0.652 49 G HN 0.272 nan 8.290 nan 0.000 0.539 50 Y N 0.488 120.785 120.300 -0.005 0.000 2.014 50 Y HA 0.244 4.794 4.550 0.000 0.000 0.270 50 Y C 2.248 178.145 175.900 -0.004 0.000 1.145 50 Y CA 1.418 59.516 58.100 -0.003 0.000 1.106 50 Y CB -1.130 37.329 38.460 -0.001 0.000 0.968 50 Y HN 0.732 nan 8.280 nan 0.000 0.484 51 A N -1.424 121.501 122.820 0.176 0.000 2.414 51 A HA 0.678 4.998 4.320 0.000 0.000 0.278 51 A C 0.858 178.471 177.584 0.049 0.000 1.228 51 A CA -0.487 51.602 52.037 0.088 0.000 0.857 51 A CB 1.629 20.674 19.000 0.075 0.000 1.389 51 A HN 0.076 nan 8.150 nan 0.000 0.452 52 K N -0.452 119.966 120.400 0.030 0.000 2.562 52 K HA 0.139 4.459 4.320 0.000 0.000 0.218 52 K C -0.900 175.705 176.600 0.007 0.000 1.374 52 K CA 0.652 56.948 56.287 0.015 0.000 0.996 52 K CB 0.801 33.309 32.500 0.014 0.000 1.127 52 K HN 0.936 nan 8.250 nan 0.000 0.603 53 D N -1.135 119.272 120.400 0.011 0.000 2.583 53 D HA 0.202 4.842 4.640 0.000 0.000 0.248 53 D C 0.545 176.852 176.300 0.012 0.000 1.209 53 D CA -0.416 53.588 54.000 0.008 0.000 0.848 53 D CB 1.295 42.099 40.800 0.007 0.000 1.431 53 D HN -0.342 nan 8.370 nan 0.000 0.436 54 R N 0.338 120.845 120.500 0.012 0.000 2.103 54 R HA -0.146 4.194 4.340 0.000 0.000 0.242 54 R C 1.195 177.507 176.300 0.019 0.000 1.142 54 R CA 1.547 57.658 56.100 0.017 0.000 0.960 54 R CB -0.701 29.611 30.300 0.021 0.000 0.858 54 R HN 0.583 nan 8.270 nan 0.000 0.439 55 D N 0.777 121.187 120.400 0.015 0.000 2.104 55 D HA -0.185 4.455 4.640 0.000 0.000 0.194 55 D C 1.854 178.164 176.300 0.016 0.000 0.994 55 D CA 1.673 55.681 54.000 0.013 0.000 0.830 55 D CB -0.015 40.790 40.800 0.009 0.000 0.959 55 D HN 0.493 nan 8.370 nan 0.000 0.452 56 E N -0.418 119.792 120.200 0.018 0.000 2.358 56 E HA -0.101 4.249 4.350 0.000 0.000 0.195 56 E C 2.143 178.762 176.600 0.032 0.000 1.010 56 E CA 0.544 56.957 56.400 0.021 0.000 0.856 56 E CB -0.285 29.427 29.700 0.020 0.000 0.795 56 E HN 0.265 nan 8.360 nan 0.000 0.504 57 M N 0.442 120.062 119.600 0.034 0.000 2.156 57 M HA 0.006 4.486 4.480 0.000 0.000 0.264 57 M C 1.923 178.250 176.300 0.045 0.000 1.067 57 M CA 1.226 56.553 55.300 0.045 0.000 1.131 57 M CB 0.169 32.790 32.600 0.035 0.000 1.368 57 M HN 0.007 nan 8.290 nan 0.000 0.416 58 R N -0.023 120.498 120.500 0.035 0.000 2.357 58 R HA -0.085 4.255 4.340 0.000 0.000 0.202 58 R C 1.073 177.388 176.300 0.026 0.000 1.047 58 R CA 0.655 56.774 56.100 0.032 0.000 1.034 58 R CB 0.048 30.362 30.300 0.023 0.000 0.875 58 R HN 0.337 nan 8.270 nan 0.000 0.473 59 K N -0.529 119.887 120.400 0.027 0.000 2.380 59 K HA 0.145 4.465 4.320 0.000 0.000 0.198 59 K C 0.038 176.652 176.600 0.023 0.000 1.070 59 K CA -0.161 56.138 56.287 0.019 0.000 1.040 59 K CB 0.516 33.024 32.500 0.014 0.000 0.903 59 K HN -0.061 nan 8.250 nan 0.000 0.549 60 L N 1.474 122.718 121.223 0.036 0.000 2.492 60 L HA -0.036 4.304 4.340 0.000 0.000 0.280 60 L C 0.756 177.645 176.870 0.033 0.000 1.240 60 L CA 0.226 55.090 54.840 0.040 0.000 0.831 60 L CB 0.442 42.548 42.059 0.079 0.000 1.100 60 L HN 0.098 nan 8.230 nan 0.000 0.505 61 S N 1.051 116.763 115.700 0.020 0.000 2.563 61 S HA 0.006 4.476 4.470 0.000 0.000 0.269 61 S C 1.331 175.949 174.600 0.029 0.000 1.364 61 S CA -0.176 58.032 58.200 0.014 0.000 1.010 61 S CB 0.678 63.876 63.200 -0.002 0.000 0.877 61 S HN 0.416 nan 8.310 nan 0.000 0.549 62 V N 1.653 121.581 119.914 0.023 0.000 2.307 62 V HA -0.081 4.039 4.120 0.000 0.000 0.245 62 V C 2.691 178.801 176.094 0.027 0.000 1.045 62 V CA 1.878 64.197 62.300 0.031 0.000 1.024 62 V CB -1.591 30.248 31.823 0.027 0.000 0.651 62 V HN 0.995 nan 8.190 nan 0.000 0.449 63 E N 1.622 121.830 120.200 0.013 0.000 2.118 63 E HA -0.317 4.033 4.350 0.000 0.000 0.195 63 E C 2.084 178.707 176.600 0.038 0.000 0.992 63 E CA 2.047 58.450 56.400 0.005 0.000 0.804 63 E CB -0.151 29.546 29.700 -0.005 0.000 0.741 63 E HN 0.660 nan 8.360 nan 0.000 0.458 64 K N 0.365 120.804 120.400 0.063 0.000 2.001 64 K HA -0.092 4.228 4.320 0.000 0.000 0.208 64 K C 2.545 179.240 176.600 0.158 0.000 1.048 64 K CA 1.679 58.056 56.287 0.148 0.000 0.932 64 K CB -0.132 32.446 32.500 0.130 0.000 0.715 64 K HN 0.163 nan 8.250 nan 0.000 0.437 65 Q N 0.618 120.485 119.800 0.110 0.000 2.077 65 Q HA -0.255 4.085 4.340 0.000 0.000 0.206 65 Q C 2.158 178.216 176.000 0.098 0.000 0.989 65 Q CA 1.715 57.578 55.803 0.101 0.000 0.853 65 Q CB -0.194 28.599 28.738 0.093 0.000 0.907 65 Q HN 0.231 nan 8.270 nan 0.000 0.418 66 K N 0.917 121.359 120.400 0.069 0.000 2.074 66 K HA -0.207 4.113 4.320 0.000 0.000 0.209 66 K C 2.183 178.796 176.600 0.021 0.000 1.048 66 K CA 1.119 57.417 56.287 0.018 0.000 0.926 66 K CB 0.064 32.488 32.500 -0.128 0.000 0.713 66 K HN -0.069 nan 8.250 nan 0.000 0.444 67 K N 1.002 121.427 120.400 0.043 0.000 1.991 67 K HA -0.153 4.167 4.320 0.000 0.000 0.212 67 K C 2.120 178.737 176.600 0.029 0.000 1.049 67 K CA 1.621 57.940 56.287 0.053 0.000 0.932 67 K CB -0.415 32.169 32.500 0.139 0.000 0.717 67 K HN 0.250 nan 8.250 nan 0.000 0.441 68 L N 0.784 122.017 121.223 0.017 0.000 2.127 68 L HA -0.230 4.110 4.340 0.000 0.000 0.211 68 L C 2.648 179.533 176.870 0.025 0.000 1.089 68 L CA 1.322 56.146 54.840 -0.028 0.000 0.757 68 L CB -0.341 41.697 42.059 -0.035 0.000 0.899 68 L HN 0.326 nan 8.230 nan 0.000 0.434 69 Q N -0.210 119.656 119.800 0.108 0.000 2.083 69 Q HA -0.139 4.201 4.340 0.000 0.000 0.198 69 Q C 2.337 178.482 176.000 0.243 0.000 0.969 69 Q CA 1.246 57.191 55.803 0.237 0.000 0.838 69 Q CB 0.037 28.985 28.738 0.351 0.000 0.900 69 Q HN 0.531 nan 8.270 nan 0.000 0.436 70 I N 1.154 121.830 120.570 0.178 0.000 2.113 70 I HA -0.278 3.892 4.170 0.000 0.000 0.238 70 I C 1.652 177.829 176.117 0.101 0.000 1.070 70 I CA 1.158 62.548 61.300 0.149 0.000 1.332 70 I CB -0.563 37.498 38.000 0.101 0.000 1.044 70 I HN 0.163 nan 8.210 nan 0.000 0.402 71 D N 1.337 121.777 120.400 0.065 0.000 2.133 71 D HA -0.183 4.457 4.640 0.000 0.000 0.195 71 D C 2.212 178.557 176.300 0.074 0.000 0.997 71 D CA 1.725 55.758 54.000 0.054 0.000 0.840 71 D CB -0.254 40.559 40.800 0.022 0.000 0.947 71 D HN 0.380 nan 8.370 nan 0.000 0.452 72 A N 1.082 123.941 122.820 0.065 0.000 1.877 72 A HA -0.069 4.251 4.320 0.000 0.000 0.216 72 A C 2.356 179.888 177.584 -0.086 0.000 1.186 72 A CA 2.468 54.521 52.037 0.026 0.000 0.620 72 A CB -0.860 18.087 19.000 -0.087 0.000 0.822 72 A HN 0.245 nan 8.150 nan 0.000 0.443 73 A N -0.349 122.528 122.820 0.095 0.000 1.883 73 A HA -0.225 4.095 4.320 0.000 0.000 0.217 73 A C 2.145 179.715 177.584 -0.023 0.000 1.186 73 A CA 2.090 54.175 52.037 0.080 0.000 0.624 73 A CB -0.527 18.546 19.000 0.122 0.000 0.822 73 A HN 0.537 nan 8.150 nan 0.000 0.444 74 K N -1.047 119.359 120.400 0.010 0.000 2.032 74 K HA -0.118 4.202 4.320 0.000 0.000 0.209 74 K C 2.160 178.754 176.600 -0.009 0.000 1.048 74 K CA 1.174 57.466 56.287 0.009 0.000 0.927 74 K CB -0.530 31.990 32.500 0.034 0.000 0.712 74 K HN 0.483 nan 8.250 nan 0.000 0.441 75 G N 1.435 110.234 108.800 -0.002 0.000 2.446 75 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 75 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 75 G C 1.461 176.305 174.900 -0.093 0.000 1.168 75 G CA 0.975 46.114 45.100 0.066 0.000 0.771 75 G HN 0.197 nan 8.290 nan 0.000 0.551 76 I N 1.382 121.671 120.570 -0.467 0.000 2.361 76 I HA -0.172 3.998 4.170 0.000 0.000 0.251 76 I C 3.229 179.262 176.117 -0.140 0.000 1.133 76 I CA 0.849 61.890 61.300 -0.430 0.000 1.413 76 I CB -0.228 37.484 38.000 -0.480 0.000 1.073 76 I HN 0.265 nan 8.210 nan 0.000 0.424 77 A N 0.553 123.317 122.820 -0.092 0.000 1.898 77 A HA -0.198 4.122 4.320 0.000 0.000 0.216 77 A C 2.207 179.785 177.584 -0.011 0.000 1.181 77 A CA 1.448 53.461 52.037 -0.040 0.000 0.620 77 A CB -0.461 18.523 19.000 -0.027 0.000 0.819 77 A HN 0.387 nan 8.150 nan 0.000 0.442 78 E N -0.372 119.832 120.200 0.008 0.000 2.038 78 E HA -0.195 4.155 4.350 0.000 0.000 0.195 78 E C 2.029 178.655 176.600 0.042 0.000 1.000 78 E CA 1.209 57.628 56.400 0.031 0.000 0.803 78 E CB -0.113 29.619 29.700 0.053 0.000 0.750 78 E HN 0.439 nan 8.360 nan 0.000 0.448 79 E N 0.115 120.354 120.200 0.066 0.000 2.130 79 E HA -0.221 4.129 4.350 0.000 0.000 0.196 79 E C 1.870 178.498 176.600 0.046 0.000 0.998 79 E CA 1.227 57.677 56.400 0.083 0.000 0.806 79 E CB -0.252 29.533 29.700 0.142 0.000 0.738 79 E HN 0.290 nan 8.360 nan 0.000 0.459 80 A N 1.391 124.224 122.820 0.021 0.000 1.970 80 A HA -0.142 4.178 4.320 0.000 0.000 0.216 80 A C 2.147 179.734 177.584 0.005 0.000 1.170 80 A CA 1.380 53.421 52.037 0.008 0.000 0.645 80 A CB -0.340 18.654 19.000 -0.010 0.000 0.816 80 A HN 0.282 nan 8.150 nan 0.000 0.447 81 R N -0.479 120.026 120.500 0.007 0.000 2.075 81 R HA 0.169 4.509 4.340 0.000 0.000 0.226 81 R C 2.128 178.433 176.300 0.009 0.000 1.114 81 R CA 1.301 57.405 56.100 0.005 0.000 0.972 81 R CB -0.625 29.678 30.300 0.005 0.000 0.869 81 R HN 0.228 nan 8.270 nan 0.000 0.437 82 A N 1.512 124.341 122.820 0.017 0.000 1.933 82 A HA -0.030 4.290 4.320 0.000 0.000 0.218 82 A C 2.379 179.972 177.584 0.014 0.000 1.175 82 A CA 1.444 53.492 52.037 0.018 0.000 0.628 82 A CB -1.141 17.876 19.000 0.028 0.000 0.814 82 A HN 0.582 nan 8.150 nan 0.000 0.444 83 G N -1.165 107.643 108.800 0.015 0.000 2.882 83 G HA2 0.390 4.350 3.960 0.000 0.000 0.206 83 G HA3 0.390 4.350 3.960 0.000 0.000 0.206 83 G C 1.107 176.005 174.900 -0.004 0.000 1.155 83 G CA 0.667 45.772 45.100 0.009 0.000 0.800 83 G HN 1.488 nan 8.290 nan 0.000 0.524 84 G N -0.016 108.780 108.800 -0.007 0.000 2.578 84 G HA2 -0.312 3.648 3.960 0.000 0.000 0.275 84 G HA3 -0.312 3.648 3.960 0.000 0.000 0.275 84 G C 0.130 175.011 174.900 -0.031 0.000 1.271 84 G CA 0.143 45.233 45.100 -0.017 0.000 0.941 84 G HN 0.613 nan 8.290 nan 0.000 0.564 85 E N 0.393 120.566 120.200 -0.045 0.000 2.425 85 E HA 0.443 4.793 4.350 0.000 0.000 0.258 85 E C 0.825 177.358 176.600 -0.113 0.000 1.151 85 E CA 1.137 57.492 56.400 -0.075 0.000 0.958 85 E CB 0.167 29.819 29.700 -0.080 0.000 0.968 85 E HN 2.119 nan 8.360 nan 0.000 0.451 86 G N 0.431 109.108 108.800 -0.205 0.000 2.371 86 G HA2 -0.114 3.846 3.960 0.000 0.000 0.663 86 G HA3 -0.114 3.846 3.960 0.000 0.000 0.663 86 G C -1.920 172.861 174.900 -0.198 0.000 1.311 86 G CA -0.848 44.075 45.100 -0.296 0.000 0.985 86 G HN 0.311 nan 8.290 nan 0.000 0.566 87 Y N -0.312 119.933 120.300 -0.090 0.000 2.356 87 Y HA 0.649 5.199 4.550 0.000 0.000 0.334 87 Y C 0.348 176.064 175.900 -0.307 0.000 0.958 87 Y CA -1.403 56.547 58.100 -0.249 0.000 1.196 87 Y CB 1.597 39.912 38.460 -0.243 0.000 1.137 87 Y HN 0.657 nan 8.280 nan 0.000 0.485 88 L N 4.910 126.028 121.223 -0.175 0.000 2.282 88 L HA 0.637 4.977 4.340 0.000 0.000 0.288 88 L C -1.685 175.038 176.870 -0.245 0.000 1.033 88 L CA -0.734 54.039 54.840 -0.111 0.000 0.807 88 L CB 0.106 42.145 42.059 -0.033 0.000 1.209 88 L HN 0.296 nan 8.230 nan 0.000 0.423 89 F N 5.608 125.607 119.950 0.081 0.000 2.458 89 F HA 0.550 5.077 4.527 0.000 0.000 0.336 89 F C 0.089 175.922 175.800 0.054 0.000 1.114 89 F CA -0.478 57.559 58.000 0.063 0.000 0.987 89 F CB 1.476 40.501 39.000 0.040 0.000 1.130 89 F HN 0.281 nan 8.300 nan 0.000 0.458 90 I N 2.508 123.213 120.570 0.225 0.000 2.336 90 I HA 0.211 4.381 4.170 0.000 0.000 0.292 90 I C -0.719 175.473 176.117 0.124 0.000 0.991 90 I CA -0.673 60.715 61.300 0.146 0.000 1.227 90 I CB 1.479 39.525 38.000 0.077 0.000 1.366 90 I HN 0.462 nan 8.210 nan 0.000 0.466 91 D N 5.301 125.762 120.400 0.103 0.000 2.412 91 D HA 0.404 5.044 4.640 0.000 0.000 0.224 91 D C -0.407 175.895 176.300 0.002 0.000 1.093 91 D CA -0.006 54.014 54.000 0.033 0.000 0.850 91 D CB 1.194 42.007 40.800 0.020 0.000 1.046 91 D HN 0.581 nan 8.370 nan 0.000 0.507 92 T N 2.208 116.715 114.554 -0.078 0.000 2.618 92 T HA 0.349 4.699 4.350 0.000 0.000 0.293 92 T C -1.365 173.162 174.700 -0.289 0.000 1.093 92 T CA -0.612 61.407 62.100 -0.136 0.000 1.061 92 T CB 0.718 69.568 68.868 -0.031 0.000 1.498 92 T HN 0.422 nan 8.240 nan 0.000 0.494 93 H N -0.247 118.846 119.070 0.038 0.000 2.621 93 H HA 0.664 5.220 4.556 0.000 0.000 0.360 93 H C 0.778 176.113 175.328 0.013 0.000 1.163 93 H CA -0.136 55.936 56.048 0.039 0.000 1.194 93 H CB 1.991 31.789 29.762 0.060 0.000 1.649 93 H HN 0.725 nan 8.280 nan 0.000 0.532 94 A N 2.580 125.481 122.820 0.136 0.000 1.935 94 A HA 0.116 4.436 4.320 0.000 0.000 0.214 94 A C 0.791 178.430 177.584 0.092 0.000 1.178 94 A CA 1.305 53.386 52.037 0.072 0.000 0.640 94 A CB 0.150 19.175 19.000 0.042 0.000 0.825 94 A HN 0.409 nan 8.150 nan 0.000 0.447 95 V N -3.394 116.598 119.914 0.131 0.000 3.049 95 V HA 0.755 4.875 4.120 0.000 0.000 0.309 95 V C -1.126 175.044 176.094 0.126 0.000 1.148 95 V CA -1.123 61.259 62.300 0.136 0.000 0.990 95 V CB 1.662 33.577 31.823 0.153 0.000 1.039 95 V HN 0.135 nan 8.190 nan 0.000 0.430 96 I N 2.038 122.660 120.570 0.087 0.000 2.465 96 I HA 0.590 4.760 4.170 0.000 0.000 0.291 96 I C 0.177 176.303 176.117 0.016 0.000 1.014 96 I CA -0.641 60.643 61.300 -0.026 0.000 1.093 96 I CB 2.096 40.033 38.000 -0.104 0.000 1.267 96 I HN 0.606 nan 8.210 nan 0.000 0.431 97 R N 3.793 124.279 120.500 -0.024 0.000 2.298 97 R HA 0.517 4.857 4.340 0.000 0.000 0.310 97 R C -0.147 176.067 176.300 -0.144 0.000 1.068 97 R CA -0.356 55.677 56.100 -0.111 0.000 0.957 97 R CB 0.841 31.072 30.300 -0.115 0.000 1.003 97 R HN 0.735 nan 8.270 nan 0.000 0.454 98 T N -0.960 113.490 114.554 -0.173 0.000 2.901 98 T HA 0.364 4.714 4.350 0.000 0.000 0.293 98 T C -2.076 172.534 174.700 -0.149 0.000 1.084 98 T CA -1.964 60.058 62.100 -0.130 0.000 1.008 98 T CB 2.074 70.890 68.868 -0.086 0.000 1.170 98 T HN 0.187 nan 8.240 nan 0.000 0.509 99 P HA 0.049 nan 4.420 nan 0.000 0.219 99 P C 1.393 178.632 177.300 -0.102 0.000 1.146 99 P CA 0.737 63.777 63.100 -0.099 0.000 0.808 99 P CB -0.023 31.635 31.700 -0.070 0.000 0.779 100 S N -1.534 114.110 115.700 -0.093 0.000 2.562 100 S HA 0.356 4.826 4.470 0.000 0.000 0.221 100 S C 1.107 175.637 174.600 -0.116 0.000 0.975 100 S CA 0.776 58.928 58.200 -0.081 0.000 0.918 100 S CB -0.390 62.781 63.200 -0.049 0.000 0.772 100 S HN 0.477 nan 8.310 nan 0.000 0.531 101 G N 0.256 108.939 108.800 -0.195 0.000 2.318 101 G HA2 -0.055 3.905 3.960 0.000 0.000 0.367 101 G HA3 -0.055 3.905 3.960 0.000 0.000 0.367 101 G C -1.542 173.146 174.900 -0.353 0.000 1.260 101 G CA -1.118 43.792 45.100 -0.317 0.000 1.055 101 G HN 0.138 nan 8.290 nan 0.000 0.484 102 Y N -0.233 119.973 120.300 -0.156 0.000 2.393 102 Y HA 0.564 5.114 4.550 0.000 0.000 0.338 102 Y C 0.761 176.635 175.900 -0.044 0.000 1.029 102 Y CA -0.297 57.734 58.100 -0.114 0.000 1.239 102 Y CB 1.428 39.779 38.460 -0.182 0.000 1.170 102 Y HN 0.564 nan 8.280 nan 0.000 0.515 103 L N 7.637 128.928 121.223 0.113 0.000 2.265 103 L HA 0.578 4.918 4.340 0.000 0.000 0.289 103 L C -2.661 174.268 176.870 0.098 0.000 1.033 103 L CA -2.440 52.452 54.840 0.086 0.000 0.814 103 L CB 0.863 42.952 42.059 0.050 0.000 1.203 103 L HN 0.323 nan 8.230 nan 0.000 0.423 104 P HA 0.113 nan 4.420 nan 0.000 0.262 104 P C 0.505 177.830 177.300 0.041 0.000 1.182 104 P CA 0.223 63.361 63.100 0.063 0.000 0.761 104 P CB 0.790 32.509 31.700 0.031 0.000 0.795 105 G N 2.711 111.536 108.800 0.042 0.000 2.551 105 G HA2 -0.001 3.959 3.960 0.000 0.000 0.216 105 G HA3 -0.001 3.959 3.960 0.000 0.000 0.216 105 G C 0.359 175.220 174.900 -0.065 0.000 1.137 105 G CA 0.089 45.210 45.100 0.035 0.000 0.798 105 G HN 0.435 nan 8.290 nan 0.000 0.536 106 L N 2.479 123.647 121.223 -0.093 0.000 2.784 106 L HA 0.298 4.638 4.340 0.000 0.000 0.241 106 L C -2.224 174.532 176.870 -0.189 0.000 1.352 106 L CA -1.718 53.026 54.840 -0.160 0.000 0.911 106 L CB 1.349 43.329 42.059 -0.132 0.000 1.227 106 L HN -0.041 nan 8.230 nan 0.000 0.501 107 P HA 0.041 nan 4.420 nan 0.000 0.271 107 P C 0.992 178.016 177.300 -0.460 0.000 1.233 107 P CA -0.043 62.806 63.100 -0.417 0.000 0.789 107 P CB 1.131 32.408 31.700 -0.705 0.000 0.951 108 S N 1.995 117.491 115.700 -0.340 0.000 2.368 108 S HA -0.303 4.167 4.470 0.000 0.000 0.226 108 S C 1.986 176.493 174.600 -0.155 0.000 1.044 108 S CA 1.939 60.028 58.200 -0.185 0.000 1.062 108 S CB -2.190 60.971 63.200 -0.065 0.000 0.931 108 S HN 0.604 nan 8.310 nan 0.000 0.440 109 Y N 0.965 121.275 120.300 0.015 0.000 2.569 109 Y HA 0.252 4.802 4.550 0.000 0.000 0.293 109 Y C 1.911 177.823 175.900 0.020 0.000 1.144 109 Y CA 0.279 58.391 58.100 0.020 0.000 1.321 109 Y CB -0.811 37.667 38.460 0.030 0.000 0.982 109 Y HN 0.179 nan 8.280 nan 0.000 0.558 110 V N -0.477 119.378 119.914 -0.098 0.000 2.627 110 V HA -0.058 4.062 4.120 0.000 0.000 0.239 110 V C 2.145 178.194 176.094 -0.075 0.000 1.077 110 V CA 0.703 62.987 62.300 -0.027 0.000 1.103 110 V CB -0.265 31.503 31.823 -0.091 0.000 0.802 110 V HN 0.344 nan 8.190 nan 0.000 0.482 111 I N 1.464 121.957 120.570 -0.127 0.000 2.286 111 I HA -0.230 3.940 4.170 0.000 0.000 0.248 111 I C 2.589 178.668 176.117 -0.064 0.000 1.115 111 I CA 2.425 63.662 61.300 -0.104 0.000 1.392 111 I CB -0.287 37.647 38.000 -0.111 0.000 1.065 111 I HN 0.535 nan 8.210 nan 0.000 0.418 112 T N -3.026 111.502 114.554 -0.044 0.000 3.051 112 T HA -0.089 4.261 4.350 0.000 0.000 0.269 112 T C 1.686 176.382 174.700 -0.007 0.000 1.127 112 T CA 1.109 63.197 62.100 -0.020 0.000 1.107 112 T CB -0.250 68.616 68.868 -0.004 0.000 0.898 112 T HN 0.242 nan 8.240 nan 0.000 0.517 113 E N 0.601 120.801 120.200 -0.000 0.000 2.250 113 E HA 0.316 4.666 4.350 0.000 0.000 0.192 113 E C 1.804 178.397 176.600 -0.012 0.000 0.986 113 E CA 0.223 56.628 56.400 0.009 0.000 0.849 113 E CB -0.168 29.552 29.700 0.034 0.000 0.797 113 E HN 0.624 nan 8.360 nan 0.000 0.482 114 I N 0.282 120.834 120.570 -0.030 0.000 2.494 114 I HA -0.070 4.100 4.170 0.000 0.000 0.250 114 I C -0.071 176.020 176.117 -0.044 0.000 1.112 114 I CA 0.191 61.464 61.300 -0.045 0.000 1.438 114 I CB -0.058 37.901 38.000 -0.068 0.000 1.111 114 I HN -0.015 nan 8.210 nan 0.000 0.431 115 N N 1.690 120.363 118.700 -0.045 0.000 2.641 115 N HA -0.103 4.637 4.740 0.000 0.000 0.267 115 N C -2.223 173.257 175.510 -0.051 0.000 1.087 115 N CA 0.260 53.284 53.050 -0.044 0.000 0.731 115 N CB -1.183 37.285 38.487 -0.032 0.000 0.886 115 N HN 0.311 nan 8.380 nan 0.000 0.547 116 P HA 0.197 nan 4.420 nan 0.000 0.275 116 P C 0.431 177.685 177.300 -0.077 0.000 1.266 116 P CA -0.256 62.802 63.100 -0.069 0.000 0.793 116 P CB 0.729 32.385 31.700 -0.075 0.000 1.074 117 S N -1.402 114.244 115.700 -0.090 0.000 2.502 117 S HA 0.157 4.627 4.470 0.000 0.000 0.228 117 S C 0.686 175.198 174.600 -0.147 0.000 1.061 117 S CA 0.104 58.246 58.200 -0.097 0.000 0.935 117 S CB 0.210 63.357 63.200 -0.088 0.000 0.809 117 S HN 0.289 nan 8.310 nan 0.000 0.510 118 V N 1.983 121.779 119.914 -0.196 0.000 2.789 118 V HA 0.518 4.638 4.120 0.000 0.000 0.311 118 V C -1.131 174.756 176.094 -0.346 0.000 1.073 118 V CA -0.634 61.450 62.300 -0.361 0.000 0.921 118 V CB 2.001 33.446 31.823 -0.631 0.000 1.009 118 V HN 0.237 nan 8.190 nan 0.000 0.426 119 I N 4.297 124.639 120.570 -0.379 0.000 2.411 119 I HA 0.461 4.631 4.170 0.000 0.000 0.284 119 I C -1.067 174.883 176.117 -0.279 0.000 1.012 119 I CA -0.132 61.038 61.300 -0.217 0.000 1.119 119 I CB 1.247 39.172 38.000 -0.125 0.000 1.261 119 I HN 0.424 nan 8.210 nan 0.000 0.448 120 F N 6.342 126.288 119.950 -0.006 0.000 2.399 120 F HA 0.499 5.026 4.527 0.000 0.000 0.334 120 F C 0.039 175.827 175.800 -0.019 0.000 1.097 120 F CA -0.605 57.388 58.000 -0.011 0.000 1.076 120 F CB 1.098 40.094 39.000 -0.007 0.000 1.162 120 F HN 0.155 nan 8.300 nan 0.000 0.495 121 L N 4.660 125.981 121.223 0.164 0.000 2.318 121 L HA 0.348 4.688 4.340 0.000 0.000 0.277 121 L C -1.025 175.888 176.870 0.073 0.000 1.008 121 L CA -0.797 54.092 54.840 0.082 0.000 0.846 121 L CB 1.082 43.157 42.059 0.028 0.000 1.220 121 L HN 0.383 nan 8.230 nan 0.000 0.423 122 L N 4.218 125.472 121.223 0.052 0.000 2.315 122 L HA 0.275 4.615 4.340 0.000 0.000 0.283 122 L C 0.308 177.184 176.870 0.010 0.000 1.089 122 L CA 0.531 55.383 54.840 0.019 0.000 0.833 122 L CB 0.522 42.579 42.059 -0.004 0.000 1.170 122 L HN 0.548 nan 8.230 nan 0.000 0.442 123 E N 2.134 122.334 120.200 -0.000 0.000 2.299 123 E HA 0.913 5.263 4.350 0.000 0.000 0.260 123 E C -0.993 175.596 176.600 -0.018 0.000 0.944 123 E CA -1.087 55.306 56.400 -0.013 0.000 0.815 123 E CB 2.045 31.732 29.700 -0.022 0.000 1.252 123 E HN 0.610 nan 8.360 nan 0.000 0.418 124 A N 0.616 123.419 122.820 -0.027 0.000 2.588 124 A HA 0.309 4.629 4.320 0.000 0.000 0.290 124 A C -1.520 176.041 177.584 -0.038 0.000 1.136 124 A CA -0.741 51.279 52.037 -0.028 0.000 0.681 124 A CB 1.443 20.429 19.000 -0.024 0.000 1.282 124 A HN 0.622 nan 8.150 nan 0.000 0.421 125 D N 0.286 120.665 120.400 -0.035 0.000 2.389 125 D HA 0.262 4.902 4.640 0.000 0.000 0.247 125 D C -1.453 174.814 176.300 -0.054 0.000 1.128 125 D CA -1.296 52.680 54.000 -0.039 0.000 0.884 125 D CB 1.355 42.138 40.800 -0.029 0.000 1.194 125 D HN 0.065 nan 8.370 nan 0.000 0.441 126 P HA -0.188 nan 4.420 nan 0.000 0.216 126 P C 1.013 178.268 177.300 -0.075 0.000 1.154 126 P CA 1.592 64.634 63.100 -0.097 0.000 0.865 126 P CB 0.339 31.985 31.700 -0.090 0.000 0.789 127 K N -0.758 119.615 120.400 -0.046 0.000 2.063 127 K HA -0.117 4.203 4.320 0.000 0.000 0.208 127 K C 2.018 178.605 176.600 -0.022 0.000 1.048 127 K CA 1.305 57.575 56.287 -0.029 0.000 0.928 127 K CB -0.803 31.685 32.500 -0.020 0.000 0.713 127 K HN 0.104 nan 8.250 nan 0.000 0.442 128 I N 0.496 121.051 120.570 -0.024 0.000 2.179 128 I HA -0.243 3.927 4.170 0.000 0.000 0.242 128 I C 2.177 178.288 176.117 -0.011 0.000 1.088 128 I CA 1.490 62.781 61.300 -0.015 0.000 1.357 128 I CB -0.946 37.045 38.000 -0.016 0.000 1.051 128 I HN 0.111 nan 8.210 nan 0.000 0.409 129 I N 0.892 121.446 120.570 -0.028 0.000 2.208 129 I HA -0.295 3.875 4.170 0.000 0.000 0.245 129 I C 2.668 178.793 176.117 0.014 0.000 1.097 129 I CA 1.397 62.686 61.300 -0.019 0.000 1.363 129 I CB -0.293 37.651 38.000 -0.093 0.000 1.051 129 I HN 0.135 nan 8.210 nan 0.000 0.413 130 L N -0.395 120.824 121.223 -0.006 0.000 2.083 130 L HA -0.214 4.126 4.340 0.000 0.000 0.209 130 L C 2.715 179.604 176.870 0.032 0.000 1.083 130 L CA 1.507 56.362 54.840 0.025 0.000 0.752 130 L CB -0.602 41.461 42.059 0.008 0.000 0.899 130 L HN 0.293 nan 8.230 nan 0.000 0.433 131 S N -0.012 115.699 115.700 0.017 0.000 2.382 131 S HA -0.207 4.263 4.470 0.000 0.000 0.228 131 S C 2.116 176.729 174.600 0.022 0.000 1.027 131 S CA 1.164 59.373 58.200 0.016 0.000 0.991 131 S CB -0.144 63.060 63.200 0.007 0.000 0.823 131 S HN 0.327 nan 8.310 nan 0.000 0.469 132 R N 0.078 120.595 120.500 0.028 0.000 2.276 132 R HA 0.190 4.530 4.340 0.000 0.000 0.203 132 R C 2.532 178.860 176.300 0.046 0.000 1.017 132 R CA 0.548 56.667 56.100 0.033 0.000 1.010 132 R CB -0.063 30.258 30.300 0.035 0.000 0.900 132 R HN 0.554 nan 8.270 nan 0.000 0.469 133 Q N 0.108 119.943 119.800 0.058 0.000 2.137 133 Q HA -0.105 4.235 4.340 0.000 0.000 0.198 133 Q C 1.175 177.202 176.000 0.045 0.000 0.960 133 Q CA 1.200 57.045 55.803 0.069 0.000 0.847 133 Q CB 0.366 29.167 28.738 0.104 0.000 0.915 133 Q HN 0.244 nan 8.270 nan 0.000 0.448 134 K N -0.477 119.945 120.400 0.036 0.000 2.314 134 K HA 0.055 4.375 4.320 0.000 0.000 0.198 134 K C 1.922 178.534 176.600 0.020 0.000 1.045 134 K CA 0.198 56.500 56.287 0.026 0.000 0.988 134 K CB 0.173 32.686 32.500 0.022 0.000 0.783 134 K HN -0.029 nan 8.250 nan 0.000 0.484 135 R N 0.835 121.347 120.500 0.021 0.000 2.153 135 R HA 0.019 4.359 4.340 0.000 0.000 0.218 135 R C -0.237 176.072 176.300 0.016 0.000 1.072 135 R CA 0.894 57.004 56.100 0.017 0.000 0.990 135 R CB 0.143 30.453 30.300 0.016 0.000 0.889 135 R HN 0.122 nan 8.270 nan 0.000 0.452 136 D N -1.401 119.011 120.400 0.020 0.000 2.964 136 D HA 0.163 4.803 4.640 0.000 0.000 0.234 136 D C -1.096 175.214 176.300 0.017 0.000 1.223 136 D CA -0.157 53.853 54.000 0.017 0.000 0.889 136 D CB 1.925 42.736 40.800 0.017 0.000 1.609 136 D HN -0.250 nan 8.370 nan 0.000 0.523 137 T N 1.929 116.490 114.554 0.012 0.000 3.313 137 T HA 0.084 4.435 4.350 0.000 0.000 0.263 137 T C 1.288 175.993 174.700 0.008 0.000 0.983 137 T CA -0.227 61.878 62.100 0.009 0.000 0.963 137 T CB 0.284 69.156 68.868 0.007 0.000 1.141 137 T HN 0.364 nan 8.240 nan 0.000 0.526 138 T N 1.553 116.113 114.554 0.010 0.000 3.077 138 T HA -0.052 4.298 4.350 0.000 0.000 0.269 138 T C 1.479 176.184 174.700 0.009 0.000 1.146 138 T CA 1.211 63.318 62.100 0.010 0.000 1.091 138 T CB -0.066 68.809 68.868 0.011 0.000 0.892 138 T HN 0.253 nan 8.240 nan 0.000 0.533 139 R N -0.597 119.907 120.500 0.007 0.000 2.557 139 R HA 0.027 4.367 4.340 0.000 0.000 0.028 139 R C -0.224 176.075 176.300 -0.002 0.000 0.822 139 R CA 0.578 56.679 56.100 0.003 0.000 3.330 139 R CB -1.120 29.183 30.300 0.005 0.000 0.820 139 R HN 0.426 nan 8.270 nan 0.000 0.560 140 N N 1.114 119.814 118.700 -0.000 0.000 2.471 140 N HA -0.190 4.550 4.740 0.000 0.000 0.286 140 N C -1.397 174.104 175.510 -0.015 0.000 1.327 140 N CA 0.340 53.389 53.050 -0.002 0.000 0.657 140 N CB -0.043 38.444 38.487 0.000 0.000 0.901 140 N HN 0.063 nan 8.380 nan 0.000 0.531 141 R N 2.360 122.851 120.500 -0.016 0.000 2.196 141 R HA 0.218 4.558 4.340 0.000 0.000 0.340 141 R C 0.808 177.089 176.300 -0.031 0.000 1.043 141 R CA -0.503 55.569 56.100 -0.048 0.000 0.883 141 R CB 0.481 30.737 30.300 -0.074 0.000 1.078 141 R HN 0.523 nan 8.270 nan 0.000 0.462 142 N N 1.131 119.804 118.700 -0.044 0.000 2.282 142 N HA 0.008 4.748 4.740 0.000 0.000 0.240 142 N C -0.373 175.109 175.510 -0.046 0.000 1.182 142 N CA -0.111 52.925 53.050 -0.023 0.000 0.874 142 N CB 0.654 39.132 38.487 -0.014 0.000 1.126 142 N HN 0.312 nan 8.380 nan 0.000 0.516 143 D N 0.161 120.491 120.400 -0.117 0.000 2.201 143 D HA -0.003 4.637 4.640 0.000 0.000 0.209 143 D C -0.364 175.882 176.300 -0.090 0.000 0.961 143 D CA 0.596 54.504 54.000 -0.155 0.000 0.861 143 D CB -0.021 40.624 40.800 -0.257 0.000 0.997 143 D HN 0.174 nan 8.370 nan 0.000 0.486 144 Y N 1.393 121.698 120.300 0.009 0.000 2.674 144 Y HA 0.125 4.675 4.550 0.000 0.000 0.354 144 Y C 1.800 177.707 175.900 0.012 0.000 1.089 144 Y CA -0.382 57.728 58.100 0.015 0.000 1.444 144 Y CB 0.462 38.935 38.460 0.021 0.000 1.187 144 Y HN -0.180 nan 8.280 nan 0.000 0.523 145 S N 1.529 117.330 115.700 0.169 0.000 2.336 145 S HA -0.064 4.406 4.470 0.000 0.000 0.216 145 S C 0.495 175.146 174.600 0.085 0.000 1.032 145 S CA 1.250 59.507 58.200 0.095 0.000 0.973 145 S CB -0.039 63.200 63.200 0.066 0.000 0.888 145 S HN 0.809 nan 8.310 nan 0.000 0.455 146 D N -0.073 120.376 120.400 0.082 0.000 2.732 146 D HA 0.141 4.781 4.640 0.000 0.000 0.292 146 D C 0.297 176.610 176.300 0.021 0.000 1.135 146 D CA -0.489 53.539 54.000 0.046 0.000 1.071 146 D CB 0.660 41.481 40.800 0.035 0.000 1.457 146 D HN 0.296 nan 8.370 nan 0.000 0.547 147 E N -0.388 119.809 120.200 -0.005 0.000 2.358 147 E HA -0.129 4.221 4.350 0.000 0.000 0.195 147 E C 1.442 178.027 176.600 -0.026 0.000 1.010 147 E CA 1.007 57.384 56.400 -0.039 0.000 0.856 147 E CB -0.090 29.587 29.700 -0.038 0.000 0.795 147 E HN 0.344 nan 8.360 nan 0.000 0.504 148 S N 0.814 116.519 115.700 0.008 0.000 2.406 148 S HA -0.073 4.397 4.470 0.000 0.000 0.228 148 S C 2.069 176.700 174.600 0.051 0.000 1.020 148 S CA 0.830 59.047 58.200 0.027 0.000 0.965 148 S CB -0.308 62.914 63.200 0.038 0.000 0.798 148 S HN 0.184 nan 8.310 nan 0.000 0.488 149 V N 1.755 121.711 119.914 0.070 0.000 2.548 149 V HA -0.003 4.117 4.120 0.000 0.000 0.249 149 V C 2.377 178.536 176.094 0.108 0.000 1.055 149 V CA 1.335 63.715 62.300 0.134 0.000 1.065 149 V CB -0.820 31.115 31.823 0.186 0.000 0.681 149 V HN 0.458 nan 8.190 nan 0.000 0.462 150 I N -0.430 120.097 120.570 -0.072 0.000 2.202 150 I HA -0.221 3.949 4.170 0.000 0.000 0.242 150 I C 2.413 178.465 176.117 -0.109 0.000 1.091 150 I CA 1.491 62.624 61.300 -0.278 0.000 1.368 150 I CB -0.306 37.427 38.000 -0.446 0.000 1.058 150 I HN 0.226 nan 8.210 nan 0.000 0.410 151 L N 0.416 121.603 121.223 -0.061 0.000 2.013 151 L HA -0.283 4.057 4.340 0.000 0.000 0.212 151 L C 2.634 179.495 176.870 -0.014 0.000 1.073 151 L CA 1.968 56.785 54.840 -0.038 0.000 0.753 151 L CB -0.706 41.342 42.059 -0.019 0.000 0.890 151 L HN 0.397 nan 8.230 nan 0.000 0.432 152 E N -0.443 119.795 120.200 0.063 0.000 2.077 152 E HA -0.202 4.149 4.350 0.000 0.000 0.193 152 E C 1.927 178.596 176.600 0.115 0.000 0.989 152 E CA 1.867 58.357 56.400 0.150 0.000 0.800 152 E CB 0.123 29.982 29.700 0.266 0.000 0.746 152 E HN 0.397 nan 8.360 nan 0.000 0.452 153 T N 1.176 115.810 114.554 0.133 0.000 2.746 153 T HA -0.119 4.231 4.350 0.000 0.000 0.267 153 T C 1.900 176.579 174.700 -0.036 0.000 1.039 153 T CA 1.248 63.418 62.100 0.116 0.000 1.142 153 T CB -0.182 68.871 68.868 0.309 0.000 0.866 153 T HN 0.180 nan 8.240 nan 0.000 0.444 154 I N 1.602 122.135 120.570 -0.062 0.000 2.163 154 I HA -0.221 3.949 4.170 0.000 0.000 0.243 154 I C 2.475 178.438 176.117 -0.257 0.000 1.085 154 I CA 1.069 62.298 61.300 -0.118 0.000 1.347 154 I CB -0.347 37.592 38.000 -0.102 0.000 1.044 154 I HN 0.208 nan 8.210 nan 0.000 0.408 155 N N 0.624 119.102 118.700 -0.370 0.000 2.120 155 N HA -0.169 4.571 4.740 0.000 0.000 0.188 155 N C 1.857 176.522 175.510 -1.407 0.000 1.024 155 N CA 1.530 54.090 53.050 -0.816 0.000 0.852 155 N CB -0.512 37.532 38.487 -0.738 0.000 1.003 155 N HN 0.229 nan 8.380 nan 0.000 0.424 156 F N 1.602 121.011 119.950 -0.902 0.000 2.171 156 F HA -0.078 4.449 4.527 0.000 0.000 0.300 156 F C 2.415 177.943 175.800 -0.453 0.000 1.090 156 F CA 0.998 58.554 58.000 -0.739 0.000 1.293 156 F CB -0.468 37.953 39.000 -0.965 0.000 1.013 156 F HN 0.022 nan 8.300 nan 0.000 0.486 157 A N 0.087 122.777 122.820 -0.217 0.000 1.902 157 A HA -0.190 4.130 4.320 0.000 0.000 0.217 157 A C 2.288 179.798 177.584 -0.123 0.000 1.181 157 A CA 1.603 53.580 52.037 -0.100 0.000 0.623 157 A CB -0.577 18.390 19.000 -0.054 0.000 0.818 157 A HN 0.320 nan 8.150 nan 0.000 0.443 158 R N -1.678 118.678 120.500 -0.241 0.000 2.075 158 R HA -0.101 4.239 4.340 0.000 0.000 0.232 158 R C 2.052 178.322 176.300 -0.050 0.000 1.126 158 R CA 1.584 57.589 56.100 -0.158 0.000 0.963 158 R CB -0.511 29.677 30.300 -0.187 0.000 0.858 158 R HN 0.634 nan 8.270 nan 0.000 0.435 159 Y N 0.582 120.801 120.300 -0.134 0.000 2.097 159 Y HA -0.143 4.407 4.550 0.000 0.000 0.282 159 Y C 2.533 178.393 175.900 -0.067 0.000 1.152 159 Y CA 0.662 58.680 58.100 -0.136 0.000 1.136 159 Y CB -1.133 37.191 38.460 -0.227 0.000 0.975 159 Y HN 0.088 nan 8.280 nan 0.000 0.498 160 A N 0.075 122.968 122.820 0.122 0.000 1.898 160 A HA -0.012 4.308 4.320 0.000 0.000 0.216 160 A C 2.506 180.106 177.584 0.027 0.000 1.181 160 A CA 1.766 53.850 52.037 0.080 0.000 0.620 160 A CB -1.167 17.885 19.000 0.087 0.000 0.819 160 A HN 0.390 nan 8.150 nan 0.000 0.442 161 A N -0.923 121.901 122.820 0.007 0.000 1.898 161 A HA -0.069 4.251 4.320 0.000 0.000 0.216 161 A C 2.293 179.864 177.584 -0.022 0.000 1.181 161 A CA 2.244 54.271 52.037 -0.016 0.000 0.620 161 A CB -1.217 17.769 19.000 -0.023 0.000 0.819 161 A HN 0.416 nan 8.150 nan 0.000 0.442 162 T N 0.301 114.851 114.554 -0.007 0.000 2.746 162 T HA -0.007 4.343 4.350 0.000 0.000 0.267 162 T C 2.221 176.913 174.700 -0.014 0.000 1.039 162 T CA 1.529 63.622 62.100 -0.011 0.000 1.142 162 T CB -0.423 68.449 68.868 0.006 0.000 0.866 162 T HN 0.587 nan 8.240 nan 0.000 0.444 163 A N 1.219 124.039 122.820 -0.000 0.000 1.902 163 A HA -0.079 4.241 4.320 0.000 0.000 0.217 163 A C 2.623 180.192 177.584 -0.024 0.000 1.181 163 A CA 1.882 53.913 52.037 -0.009 0.000 0.623 163 A CB -0.876 18.128 19.000 0.007 0.000 0.818 163 A HN 0.423 nan 8.150 nan 0.000 0.443 164 S N -0.344 115.338 115.700 -0.031 0.000 2.382 164 S HA -0.023 4.447 4.470 0.000 0.000 0.228 164 S C 2.281 176.848 174.600 -0.054 0.000 1.027 164 S CA 1.122 59.291 58.200 -0.051 0.000 0.991 164 S CB -0.400 62.764 63.200 -0.061 0.000 0.823 164 S HN 0.784 nan 8.310 nan 0.000 0.469 165 A N 0.964 123.753 122.820 -0.052 0.000 1.902 165 A HA -0.038 4.282 4.320 0.000 0.000 0.217 165 A C 2.288 179.843 177.584 -0.049 0.000 1.181 165 A CA 1.384 53.385 52.037 -0.059 0.000 0.623 165 A CB -0.843 18.118 19.000 -0.064 0.000 0.818 165 A HN 0.347 nan 8.150 nan 0.000 0.443 166 V N 0.154 120.044 119.914 -0.040 0.000 2.490 166 V HA -0.246 3.874 4.120 0.000 0.000 0.250 166 V C 2.495 178.569 176.094 -0.033 0.000 1.061 166 V CA 1.909 64.189 62.300 -0.034 0.000 1.064 166 V CB -0.698 31.108 31.823 -0.028 0.000 0.670 166 V HN 0.566 nan 8.190 nan 0.000 0.461 167 L N -0.174 121.027 121.223 -0.035 0.000 2.109 167 L HA -0.013 4.327 4.340 0.000 0.000 0.207 167 L C 2.443 179.292 176.870 -0.034 0.000 1.086 167 L CA 1.421 56.242 54.840 -0.033 0.000 0.760 167 L CB -0.562 41.474 42.059 -0.037 0.000 0.910 167 L HN 0.337 nan 8.230 nan 0.000 0.437 168 A N -0.614 122.180 122.820 -0.043 0.000 2.220 168 A HA 0.356 4.676 4.320 0.000 0.000 0.211 168 A C 1.523 179.082 177.584 -0.042 0.000 1.176 168 A CA 0.614 52.625 52.037 -0.043 0.000 0.834 168 A CB -0.084 18.884 19.000 -0.054 0.000 0.868 168 A HN 0.435 nan 8.150 nan 0.000 0.488 169 G N 0.413 109.187 108.800 -0.043 0.000 2.291 169 G HA2 -0.076 3.884 3.960 0.000 0.000 0.271 169 G HA3 -0.076 3.884 3.960 0.000 0.000 0.271 169 G C 0.171 175.038 174.900 -0.054 0.000 1.099 169 G CA 0.700 45.774 45.100 -0.043 0.000 0.919 169 G HN 1.637 nan 8.290 nan 0.000 0.496 170 S N -1.039 114.621 115.700 -0.066 0.000 2.726 170 S HA 0.906 5.376 4.470 0.000 0.000 0.308 170 S C 0.465 175.005 174.600 -0.099 0.000 1.115 170 S CA 0.502 58.650 58.200 -0.087 0.000 0.965 170 S CB 2.265 65.408 63.200 -0.096 0.000 1.145 170 S HN 1.528 nan 8.310 nan 0.000 0.532 171 T N -0.995 113.480 114.554 -0.132 0.000 2.862 171 T HA 0.689 5.039 4.350 0.000 0.000 0.276 171 T C -0.427 174.173 174.700 -0.167 0.000 0.974 171 T CA -0.726 61.292 62.100 -0.136 0.000 0.966 171 T CB 0.751 69.526 68.868 -0.155 0.000 1.072 171 T HN 0.703 nan 8.240 nan 0.000 0.538 172 V N 1.678 121.506 119.914 -0.143 0.000 2.443 172 V HA 0.551 4.671 4.120 0.000 0.000 0.293 172 V C -0.295 175.724 176.094 -0.126 0.000 1.021 172 V CA -0.864 61.355 62.300 -0.134 0.000 0.848 172 V CB 1.459 33.234 31.823 -0.079 0.000 0.998 172 V HN 0.802 nan 8.190 nan 0.000 0.424 173 K N 3.628 123.933 120.400 -0.159 0.000 2.358 173 K HA 0.572 4.892 4.320 0.000 0.000 0.260 173 K C -1.032 175.595 176.600 0.045 0.000 0.956 173 K CA -0.523 55.724 56.287 -0.066 0.000 0.834 173 K CB 2.029 34.465 32.500 -0.107 0.000 1.102 173 K HN 0.454 nan 8.250 nan 0.000 0.431 174 V N 5.761 125.698 119.914 0.038 0.000 2.461 174 V HA 0.319 4.439 4.120 0.000 0.000 0.275 174 V C 0.273 176.410 176.094 0.071 0.000 1.047 174 V CA -0.555 61.772 62.300 0.046 0.000 0.955 174 V CB 1.068 32.898 31.823 0.011 0.000 0.988 174 V HN 0.492 nan 8.190 nan 0.000 0.471 175 I N 5.878 126.494 120.570 0.077 0.000 2.382 175 I HA 0.331 4.501 4.170 0.000 0.000 0.286 175 I C -0.014 176.109 176.117 0.011 0.000 1.002 175 I CA -0.569 60.761 61.300 0.049 0.000 1.135 175 I CB 1.715 39.735 38.000 0.034 0.000 1.288 175 I HN 0.229 nan 8.210 nan 0.000 0.448 176 V N 6.271 126.185 119.914 -0.000 0.000 2.488 176 V HA 0.148 4.268 4.120 0.000 0.000 0.277 176 V C 0.600 176.682 176.094 -0.021 0.000 1.046 176 V CA -0.456 61.837 62.300 -0.011 0.000 0.986 176 V CB 1.081 32.897 31.823 -0.011 0.000 0.989 176 V HN 0.644 nan 8.190 nan 0.000 0.475 177 N N 4.673 123.359 118.700 -0.024 0.000 2.406 177 N HA 0.225 4.966 4.740 0.000 0.000 0.251 177 N C -0.555 174.940 175.510 -0.025 0.000 1.069 177 N CA -0.159 52.873 53.050 -0.031 0.000 0.947 177 N CB 1.202 39.671 38.487 -0.030 0.000 1.111 177 N HN 0.409 nan 8.380 nan 0.000 0.497 178 V N 3.241 123.139 119.914 -0.026 0.000 2.686 178 V HA 0.038 4.158 4.120 0.000 0.000 0.295 178 V C 1.742 177.824 176.094 -0.020 0.000 1.055 178 V CA -0.325 61.962 62.300 -0.021 0.000 1.050 178 V CB 1.244 33.055 31.823 -0.019 0.000 0.984 178 V HN 0.760 nan 8.190 nan 0.000 0.482 179 E N 4.272 124.462 120.200 -0.016 0.000 2.047 179 E HA -0.096 4.254 4.350 0.000 0.000 0.191 179 E C 1.975 178.567 176.600 -0.013 0.000 0.987 179 E CA 1.852 58.244 56.400 -0.013 0.000 0.799 179 E CB -0.551 29.142 29.700 -0.011 0.000 0.752 179 E HN 0.780 nan 8.360 nan 0.000 0.449 180 G N -0.167 108.625 108.800 -0.013 0.000 2.453 180 G HA2 -0.209 3.751 3.960 0.000 0.000 0.215 180 G HA3 -0.209 3.751 3.960 0.000 0.000 0.215 180 G C 0.082 174.974 174.900 -0.015 0.000 1.201 180 G CA 0.907 46.000 45.100 -0.012 0.000 0.784 180 G HN 0.437 nan 8.290 nan 0.000 0.545 181 D N -0.675 119.715 120.400 -0.018 0.000 2.481 181 D HA 0.396 5.036 4.640 0.000 0.000 0.246 181 D C -1.693 174.590 176.300 -0.029 0.000 1.109 181 D CA -2.295 51.692 54.000 -0.021 0.000 0.845 181 D CB 2.245 43.034 40.800 -0.019 0.000 1.160 181 D HN -0.057 nan 8.370 nan 0.000 0.534 182 P HA -0.035 nan 4.420 nan 0.000 0.239 182 P C 0.567 177.833 177.300 -0.056 0.000 1.184 182 P CA 0.435 63.508 63.100 -0.046 0.000 0.760 182 P CB 0.358 32.030 31.700 -0.047 0.000 0.884 183 S N -0.445 115.227 115.700 -0.046 0.000 2.446 183 S HA 0.051 4.521 4.470 0.000 0.000 0.225 183 S C 1.882 176.453 174.600 -0.048 0.000 1.016 183 S CA 0.282 58.453 58.200 -0.048 0.000 0.943 183 S CB -0.674 62.506 63.200 -0.034 0.000 0.786 183 S HN 0.134 nan 8.310 nan 0.000 0.508 184 I N 2.296 122.842 120.570 -0.040 0.000 2.163 184 I HA -0.266 3.904 4.170 0.000 0.000 0.243 184 I C 2.772 178.859 176.117 -0.051 0.000 1.085 184 I CA 1.349 62.627 61.300 -0.036 0.000 1.347 184 I CB -0.536 37.448 38.000 -0.027 0.000 1.044 184 I HN 0.282 nan 8.210 nan 0.000 0.408 185 A N 0.665 123.445 122.820 -0.066 0.000 1.877 185 A HA -0.154 4.166 4.320 0.000 0.000 0.216 185 A C 2.532 180.030 177.584 -0.144 0.000 1.186 185 A CA 1.932 53.911 52.037 -0.097 0.000 0.620 185 A CB -0.968 17.970 19.000 -0.104 0.000 0.822 185 A HN 0.439 nan 8.150 nan 0.000 0.443 186 A N -0.044 122.692 122.820 -0.140 0.000 1.972 186 A HA -0.164 4.156 4.320 0.000 0.000 0.219 186 A C 1.919 179.422 177.584 -0.135 0.000 1.169 186 A CA 1.585 53.515 52.037 -0.178 0.000 0.635 186 A CB -0.573 18.334 19.000 -0.156 0.000 0.810 186 A HN 0.575 nan 8.150 nan 0.000 0.446 187 N N 0.005 118.655 118.700 -0.082 0.000 2.142 187 N HA -0.114 4.626 4.740 0.000 0.000 0.186 187 N C 1.563 177.047 175.510 -0.043 0.000 1.023 187 N CA 1.231 54.253 53.050 -0.046 0.000 0.852 187 N CB -0.300 38.173 38.487 -0.023 0.000 0.998 187 N HN 0.531 nan 8.380 nan 0.000 0.424 188 E N 1.078 121.245 120.200 -0.054 0.000 2.077 188 E HA -0.093 4.257 4.350 0.000 0.000 0.193 188 E C 2.176 178.752 176.600 -0.041 0.000 0.989 188 E CA 0.499 56.885 56.400 -0.024 0.000 0.800 188 E CB -0.127 29.566 29.700 -0.013 0.000 0.746 188 E HN 0.416 nan 8.360 nan 0.000 0.452 189 I N 0.890 121.335 120.570 -0.209 0.000 2.163 189 I HA -0.297 3.873 4.170 0.000 0.000 0.243 189 I C 2.493 178.544 176.117 -0.110 0.000 1.085 189 I CA 1.097 62.135 61.300 -0.437 0.000 1.347 189 I CB -0.321 37.211 38.000 -0.780 0.000 1.044 189 I HN 0.053 nan 8.210 nan 0.000 0.408 190 I N 0.239 120.765 120.570 -0.074 0.000 2.142 190 I HA -0.307 3.863 4.170 0.000 0.000 0.240 190 I C 2.792 178.928 176.117 0.032 0.000 1.078 190 I CA 1.379 62.691 61.300 0.019 0.000 1.343 190 I CB -0.424 37.605 38.000 0.048 0.000 1.046 190 I HN 0.113 nan 8.210 nan 0.000 0.405 191 R N 0.476 120.997 120.500 0.036 0.000 2.112 191 R HA -0.201 4.139 4.340 0.000 0.000 0.242 191 R C 2.434 178.768 176.300 0.057 0.000 1.137 191 R CA 2.140 58.269 56.100 0.048 0.000 0.944 191 R CB -0.311 30.014 30.300 0.041 0.000 0.857 191 R HN 0.268 nan 8.270 nan 0.000 0.435 192 S N -0.052 115.708 115.700 0.099 0.000 2.440 192 S HA -0.104 4.366 4.470 0.000 0.000 0.238 192 S C 1.596 176.237 174.600 0.068 0.000 1.010 192 S CA 0.962 59.239 58.200 0.128 0.000 0.972 192 S CB -0.005 63.387 63.200 0.321 0.000 0.774 192 S HN 0.272 nan 8.310 nan 0.000 0.501 193 M N 0.537 120.133 119.600 -0.007 0.000 2.541 193 M HA 0.182 4.662 4.480 0.000 0.000 0.252 193 M C 0.453 176.665 176.300 -0.146 0.000 1.125 193 M CA 0.616 55.783 55.300 -0.222 0.000 1.091 193 M CB -0.668 31.513 32.600 -0.698 0.000 1.420 193 M HN 0.005 nan 8.290 nan 0.000 0.486 194 K N 0.000 120.402 120.400 0.004 0.000 2.780 194 K HA 0.000 4.320 4.320 0.000 0.000 0.191 194 K CA 0.000 56.354 56.287 0.111 0.000 0.838 194 K CB 0.000 32.557 32.500 0.096 0.000 1.064 194 K HN 0.000 nan 8.250 nan 0.000 0.543