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_F 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 K N 3.481 123.913 120.400 0.052 0.000 2.436 2 K HA 0.374 4.694 4.320 -0.000 0.000 0.282 2 K C -0.897 175.662 176.600 -0.069 0.000 1.044 2 K CA 0.356 56.654 56.287 0.019 0.000 1.028 2 K CB 0.404 32.950 32.500 0.076 0.000 0.919 2 K HN 0.561 nan 8.250 nan 0.000 0.474 3 I N 2.353 122.875 120.570 -0.081 0.000 2.353 3 I HA 0.261 4.431 4.170 -0.000 0.000 0.293 3 I C 0.721 176.771 176.117 -0.112 0.000 0.992 3 I CA -0.502 60.735 61.300 -0.106 0.000 1.268 3 I CB 1.742 39.708 38.000 -0.057 0.000 1.387 3 I HN 0.581 nan 8.210 nan 0.000 0.478 4 G N 6.876 115.607 108.800 -0.116 0.000 2.617 4 G HA2 0.695 4.655 3.960 -0.000 0.000 0.306 4 G HA3 0.695 4.655 3.960 -0.000 0.000 0.306 4 G C -0.904 174.119 174.900 0.205 0.000 1.360 4 G CA -0.478 44.657 45.100 0.059 0.000 0.983 4 G HN 0.464 nan 8.290 nan 0.000 0.496 5 I N 2.205 122.887 120.570 0.185 0.000 2.339 5 I HA 0.276 4.446 4.170 -0.000 0.000 0.290 5 I C -0.422 175.885 176.117 0.317 0.000 0.994 5 I CA -0.885 60.530 61.300 0.192 0.000 1.191 5 I CB 1.910 39.949 38.000 0.066 0.000 1.343 5 I HN 0.001 nan 8.210 nan 0.000 0.458 6 V N 5.394 125.479 119.914 0.285 0.000 2.370 6 V HA 0.433 4.552 4.120 -0.000 0.000 0.283 6 V C 0.367 176.515 176.094 0.091 0.000 1.023 6 V CA -0.372 62.066 62.300 0.230 0.000 0.857 6 V CB 1.513 33.394 31.823 0.096 0.000 0.985 6 V HN 0.885 nan 8.190 nan 0.000 0.443 7 T N 1.357 115.951 114.554 0.067 0.000 2.930 7 T HA 0.957 5.307 4.350 -0.000 0.000 0.290 7 T C -0.184 174.486 174.700 -0.050 0.000 1.052 7 T CA -0.434 61.652 62.100 -0.023 0.000 1.017 7 T CB 2.274 71.142 68.868 0.001 0.000 1.137 7 T HN 1.241 nan 8.240 nan 0.000 0.511 8 G N 0.837 109.569 108.800 -0.114 0.000 2.596 8 G HA2 0.493 4.453 3.960 -0.000 0.000 0.296 8 G HA3 0.493 4.453 3.960 -0.000 0.000 0.296 8 G C -0.905 173.942 174.900 -0.089 0.000 1.513 8 G CA -0.696 44.351 45.100 -0.088 0.000 0.851 8 G HN 1.234 nan 8.290 nan 0.000 0.548 9 I N -0.456 120.097 120.570 -0.029 0.000 2.720 9 I HA 0.614 4.784 4.170 -0.000 0.000 0.287 9 I C -2.352 173.718 176.117 -0.078 0.000 1.090 9 I CA -2.279 59.031 61.300 0.017 0.000 1.384 9 I CB 0.597 38.633 38.000 0.060 0.000 1.420 9 I HN 0.178 nan 8.210 nan 0.000 0.575 10 P HA 0.116 nan 4.420 nan 0.000 0.262 10 P C 0.736 177.902 177.300 -0.223 0.000 1.182 10 P CA 1.221 64.236 63.100 -0.142 0.000 0.761 10 P CB 0.508 32.128 31.700 -0.133 0.000 0.795 11 G N 1.669 110.388 108.800 -0.136 0.000 2.176 11 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.253 11 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.253 11 G C 0.782 175.625 174.900 -0.095 0.000 0.979 11 G CA 0.241 45.270 45.100 -0.118 0.000 0.641 11 G HN 0.460 nan 8.290 nan 0.000 0.530 12 V N -2.237 117.623 119.914 -0.091 0.000 2.667 12 V HA 0.483 4.603 4.120 -0.000 0.000 0.252 12 V C 2.094 178.149 176.094 -0.065 0.000 1.065 12 V CA 1.770 64.027 62.300 -0.072 0.000 1.083 12 V CB -0.513 31.271 31.823 -0.065 0.000 0.692 12 V HN 2.187 nan 8.190 nan 0.000 0.468 13 G N -0.123 108.636 108.800 -0.069 0.000 2.148 13 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.120 13 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.120 13 G C 0.653 175.509 174.900 -0.074 0.000 1.034 13 G CA 0.297 45.358 45.100 -0.064 0.000 0.710 13 G HN 0.396 nan 8.290 nan 0.000 0.495 14 K N 0.968 121.320 120.400 -0.080 0.000 2.044 14 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 14 K C 2.778 179.330 176.600 -0.081 0.000 1.049 14 K CA 2.451 58.685 56.287 -0.089 0.000 0.927 14 K CB -0.161 32.279 32.500 -0.101 0.000 0.713 14 K HN 0.569 nan 8.250 nan 0.000 0.443 15 S N -0.808 114.856 115.700 -0.060 0.000 2.436 15 S HA -0.053 4.417 4.470 -0.000 0.000 0.228 15 S C 1.914 176.481 174.600 -0.055 0.000 1.014 15 S CA 1.216 59.387 58.200 -0.048 0.000 0.950 15 S CB -0.215 62.970 63.200 -0.025 0.000 0.784 15 S HN 0.232 nan 8.310 nan 0.000 0.504 16 T N 2.743 117.263 114.554 -0.056 0.000 2.674 16 T HA -0.020 4.330 4.350 -0.000 0.000 0.265 16 T C 1.889 176.543 174.700 -0.077 0.000 1.039 16 T CA 1.493 63.559 62.100 -0.057 0.000 1.150 16 T CB -0.587 68.251 68.868 -0.051 0.000 0.864 16 T HN 0.265 nan 8.240 nan 0.000 0.427 17 V N 1.318 121.175 119.914 -0.095 0.000 2.490 17 V HA -0.071 4.049 4.120 -0.000 0.000 0.250 17 V C 2.335 178.332 176.094 -0.162 0.000 1.061 17 V CA 1.335 63.558 62.300 -0.129 0.000 1.064 17 V CB -0.599 31.137 31.823 -0.146 0.000 0.670 17 V HN 0.417 nan 8.190 nan 0.000 0.461 18 L N -0.392 120.743 121.223 -0.147 0.000 2.313 18 L HA 0.017 4.357 4.340 -0.000 0.000 0.214 18 L C 2.578 179.373 176.870 -0.125 0.000 1.119 18 L CA 0.963 55.700 54.840 -0.171 0.000 0.809 18 L CB -0.579 41.404 42.059 -0.126 0.000 0.933 18 L HN 0.320 nan 8.230 nan 0.000 0.449 19 A N 0.226 122.994 122.820 -0.087 0.000 1.855 19 A HA -0.232 4.088 4.320 -0.000 0.000 0.215 19 A C 2.302 179.847 177.584 -0.065 0.000 1.191 19 A CA 1.745 53.746 52.037 -0.059 0.000 0.613 19 A CB -0.340 18.633 19.000 -0.045 0.000 0.829 19 A HN 0.183 nan 8.150 nan 0.000 0.442 20 K N -0.554 119.799 120.400 -0.079 0.000 2.103 20 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 20 K C 1.792 178.336 176.600 -0.094 0.000 1.048 20 K CA 1.343 57.584 56.287 -0.077 0.000 0.930 20 K CB -0.417 32.035 32.500 -0.080 0.000 0.716 20 K HN 0.229 nan 8.250 nan 0.000 0.444 21 V N 1.122 120.946 119.914 -0.150 0.000 2.287 21 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 21 V C 2.264 178.301 176.094 -0.096 0.000 1.053 21 V CA 1.762 63.947 62.300 -0.191 0.000 1.027 21 V CB -0.337 31.241 31.823 -0.409 0.000 0.646 21 V HN 0.343 nan 8.190 nan 0.000 0.447 22 K N -0.369 119.990 120.400 -0.069 0.000 2.002 22 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 22 K C 2.254 178.855 176.600 0.002 0.000 1.048 22 K CA 2.027 58.310 56.287 -0.006 0.000 0.930 22 K CB -0.174 32.326 32.500 0.001 0.000 0.714 22 K HN 0.585 nan 8.250 nan 0.000 0.438 23 E N 0.717 120.908 120.200 -0.014 0.000 2.021 23 E HA -0.241 4.109 4.350 -0.000 0.000 0.200 23 E C 1.980 178.579 176.600 -0.002 0.000 1.015 23 E CA 1.942 58.336 56.400 -0.009 0.000 0.824 23 E CB -0.171 29.518 29.700 -0.018 0.000 0.762 23 E HN 0.285 nan 8.360 nan 0.000 0.454 24 I N 0.718 121.283 120.570 -0.008 0.000 2.264 24 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 24 I C 2.404 178.536 176.117 0.024 0.000 1.111 24 I CA 0.932 62.233 61.300 0.002 0.000 1.382 24 I CB -0.183 37.811 38.000 -0.009 0.000 1.060 24 I HN 0.236 nan 8.210 nan 0.000 0.418 25 L N -0.206 121.042 121.223 0.041 0.000 2.179 25 L HA -0.138 4.201 4.340 -0.000 0.000 0.208 25 L C 2.064 178.959 176.870 0.041 0.000 1.096 25 L CA 0.816 55.698 54.840 0.071 0.000 0.779 25 L CB -0.535 41.607 42.059 0.138 0.000 0.922 25 L HN 0.199 nan 8.230 nan 0.000 0.443 26 D N 0.292 120.711 120.400 0.031 0.000 2.084 26 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 26 D C 1.858 178.165 176.300 0.012 0.000 0.990 26 D CA 1.101 55.113 54.000 0.019 0.000 0.826 26 D CB -0.280 40.530 40.800 0.016 0.000 0.971 26 D HN 0.183 nan 8.370 nan 0.000 0.453 27 N N 0.623 119.329 118.700 0.011 0.000 2.348 27 N HA -0.134 4.606 4.740 -0.000 0.000 0.185 27 N C 1.332 176.848 175.510 0.009 0.000 1.019 27 N CA 0.674 53.728 53.050 0.008 0.000 0.880 27 N CB -0.107 38.383 38.487 0.006 0.000 0.965 27 N HN 0.446 nan 8.380 nan 0.000 0.437 28 Q N -0.958 118.849 119.800 0.013 0.000 2.282 28 Q HA 0.238 4.578 4.340 -0.000 0.000 0.206 28 Q C 0.394 176.395 176.000 0.002 0.000 0.878 28 Q CA 0.072 55.882 55.803 0.012 0.000 0.944 28 Q CB 0.630 29.383 28.738 0.025 0.000 1.100 28 Q HN 0.302 nan 8.270 nan 0.000 0.509 29 G N 2.036 110.836 108.800 -0.001 0.000 2.295 29 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.287 29 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.287 29 G C -0.166 174.717 174.900 -0.029 0.000 1.055 29 G CA 0.081 45.174 45.100 -0.011 0.000 0.922 29 G HN 0.315 nan 8.290 nan 0.000 0.503 30 I N 0.124 120.673 120.570 -0.036 0.000 2.336 30 I HA 0.197 4.367 4.170 -0.000 0.000 0.292 30 I C 0.546 176.608 176.117 -0.092 0.000 0.991 30 I CA -1.030 60.210 61.300 -0.100 0.000 1.227 30 I CB 1.296 39.213 38.000 -0.137 0.000 1.366 30 I HN 0.190 nan 8.210 nan 0.000 0.466 31 N N 5.495 124.123 118.700 -0.121 0.000 2.468 31 N HA 0.068 4.808 4.740 -0.000 0.000 0.265 31 N C -1.041 174.439 175.510 -0.050 0.000 1.199 31 N CA 0.206 53.214 53.050 -0.071 0.000 0.928 31 N CB 0.228 38.675 38.487 -0.068 0.000 1.059 31 N HN 0.691 nan 8.380 nan 0.000 0.467 32 N N 0.568 119.288 118.700 0.034 0.000 2.324 32 N HA 0.312 5.052 4.740 -0.000 0.000 0.285 32 N C -1.695 173.891 175.510 0.127 0.000 1.076 32 N CA -0.970 52.151 53.050 0.118 0.000 0.864 32 N CB 1.546 40.181 38.487 0.246 0.000 1.632 32 N HN 0.341 nan 8.380 nan 0.000 0.478 33 K N 2.045 122.527 120.400 0.137 0.000 2.270 33 K HA 0.545 4.865 4.320 -0.000 0.000 0.255 33 K C -1.206 175.506 176.600 0.188 0.000 0.936 33 K CA -0.826 55.538 56.287 0.128 0.000 0.809 33 K CB 1.182 33.733 32.500 0.084 0.000 1.131 33 K HN 0.632 nan 8.250 nan 0.000 0.427 34 I N 6.495 127.171 120.570 0.178 0.000 2.420 34 I HA 0.296 4.466 4.170 -0.000 0.000 0.282 34 I C -0.487 175.726 176.117 0.161 0.000 1.019 34 I CA -0.640 60.779 61.300 0.199 0.000 1.130 34 I CB 1.161 39.259 38.000 0.163 0.000 1.262 34 I HN 0.494 nan 8.210 nan 0.000 0.454 35 I N 5.800 126.471 120.570 0.168 0.000 2.392 35 I HA 0.281 4.451 4.170 -0.000 0.000 0.295 35 I C 0.231 176.461 176.117 0.189 0.000 0.985 35 I CA -0.540 60.869 61.300 0.181 0.000 1.221 35 I CB 1.640 39.722 38.000 0.136 0.000 1.366 35 I HN 0.525 nan 8.210 nan 0.000 0.467 36 N N 5.080 123.913 118.700 0.223 0.000 2.424 36 N HA 0.084 4.824 4.740 -0.000 0.000 0.271 36 N C 0.373 176.059 175.510 0.294 0.000 0.985 36 N CA -0.222 52.963 53.050 0.224 0.000 0.921 36 N CB 1.101 39.692 38.487 0.174 0.000 1.149 36 N HN 0.567 nan 8.380 nan 0.000 0.492 37 Y N 3.715 124.118 120.300 0.171 0.000 2.114 37 Y HA -0.135 4.415 4.550 -0.000 0.000 0.282 37 Y C 2.191 178.223 175.900 0.220 0.000 1.165 37 Y CA 2.604 60.805 58.100 0.167 0.000 1.148 37 Y CB -0.371 38.166 38.460 0.128 0.000 0.972 37 Y HN 0.755 nan 8.280 nan 0.000 0.504 38 G N -0.310 108.722 108.800 0.386 0.000 2.505 38 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.220 38 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.220 38 G C 1.348 176.369 174.900 0.202 0.000 1.145 38 G CA 1.416 46.683 45.100 0.278 0.000 0.761 38 G HN 0.384 nan 8.290 nan 0.000 0.571 39 D N 0.315 120.826 120.400 0.184 0.000 2.144 39 D HA -0.078 4.562 4.640 -0.000 0.000 0.199 39 D C 2.108 178.424 176.300 0.027 0.000 0.984 39 D CA 0.623 54.675 54.000 0.086 0.000 0.834 39 D CB -0.414 40.410 40.800 0.041 0.000 0.955 39 D HN 0.369 nan 8.370 nan 0.000 0.465 40 F N 0.313 120.243 119.950 -0.032 0.000 2.293 40 F HA 0.016 4.543 4.527 -0.000 0.000 0.300 40 F C 2.517 178.288 175.800 -0.049 0.000 1.086 40 F CA 0.672 58.625 58.000 -0.078 0.000 1.375 40 F CB -0.203 38.682 39.000 -0.191 0.000 1.045 40 F HN -0.116 nan 8.300 nan 0.000 0.516 41 M N -1.204 118.497 119.600 0.169 0.000 2.156 41 M HA -0.156 4.324 4.480 -0.000 0.000 0.264 41 M C 2.155 178.517 176.300 0.104 0.000 1.067 41 M CA 0.993 56.385 55.300 0.152 0.000 1.131 41 M CB -0.374 32.355 32.600 0.215 0.000 1.368 41 M HN 0.151 nan 8.290 nan 0.000 0.416 42 L N 0.769 122.041 121.223 0.082 0.000 1.989 42 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 42 L C 2.553 179.427 176.870 0.008 0.000 1.071 42 L CA 2.329 57.198 54.840 0.048 0.000 0.749 42 L CB -1.148 40.932 42.059 0.035 0.000 0.890 42 L HN 0.253 nan 8.230 nan 0.000 0.431 43 A N -1.776 121.025 122.820 -0.032 0.000 1.903 43 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 43 A C 2.269 179.827 177.584 -0.044 0.000 1.191 43 A CA 2.705 54.704 52.037 -0.064 0.000 0.638 43 A CB -1.279 17.642 19.000 -0.131 0.000 0.823 43 A HN 0.533 nan 8.150 nan 0.000 0.451 44 T N -0.196 114.346 114.554 -0.020 0.000 2.904 44 T HA 0.164 4.514 4.350 -0.000 0.000 0.267 44 T C 2.155 176.814 174.700 -0.069 0.000 1.059 44 T CA 1.133 63.212 62.100 -0.035 0.000 1.137 44 T CB -0.307 68.563 68.868 0.004 0.000 0.879 44 T HN 0.603 nan 8.240 nan 0.000 0.467 45 A N 1.575 124.392 122.820 -0.005 0.000 1.902 45 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 45 A C 2.134 179.693 177.584 -0.040 0.000 1.181 45 A CA 1.049 53.095 52.037 0.015 0.000 0.623 45 A CB -0.722 18.350 19.000 0.119 0.000 0.818 45 A HN 0.310 nan 8.150 nan 0.000 0.443 46 L N 0.145 121.352 121.223 -0.027 0.000 2.012 46 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 46 L C 2.344 179.177 176.870 -0.062 0.000 1.073 46 L CA 2.010 56.832 54.840 -0.031 0.000 0.748 46 L CB -0.880 41.163 42.059 -0.026 0.000 0.891 46 L HN 0.376 nan 8.230 nan 0.000 0.431 47 K N -0.922 119.428 120.400 -0.083 0.000 2.211 47 K HA -0.054 4.266 4.320 -0.000 0.000 0.203 47 K C 1.856 178.372 176.600 -0.140 0.000 1.050 47 K CA 0.847 57.079 56.287 -0.093 0.000 0.945 47 K CB -0.037 32.413 32.500 -0.083 0.000 0.732 47 K HN 0.307 nan 8.250 nan 0.000 0.451 48 L N -0.748 120.332 121.223 -0.238 0.000 2.554 48 L HA 0.149 4.489 4.340 -0.000 0.000 0.225 48 L C 0.984 177.676 176.870 -0.298 0.000 1.104 48 L CA 0.221 54.835 54.840 -0.377 0.000 0.866 48 L CB 0.327 41.891 42.059 -0.825 0.000 1.047 48 L HN 0.347 nan 8.230 nan 0.000 0.468 49 G N -0.875 107.831 108.800 -0.156 0.000 2.137 49 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.237 49 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.237 49 G C 0.423 175.400 174.900 0.129 0.000 1.002 49 G CA 0.133 45.225 45.100 -0.013 0.000 0.702 49 G HN 0.168 nan 8.290 nan 0.000 0.515 50 Y N -0.253 120.053 120.300 0.010 0.000 2.286 50 Y HA 0.525 5.075 4.550 -0.000 0.000 0.293 50 Y C 1.797 177.704 175.900 0.012 0.000 1.124 50 Y CA 0.797 58.904 58.100 0.011 0.000 1.178 50 Y CB -0.135 38.334 38.460 0.016 0.000 1.010 50 Y HN 0.903 nan 8.280 nan 0.000 0.536 51 A N -1.033 121.892 122.820 0.174 0.000 2.609 51 A HA 0.540 4.860 4.320 -0.000 0.000 0.291 51 A C 0.521 178.143 177.584 0.063 0.000 1.096 51 A CA -0.661 51.437 52.037 0.101 0.000 0.684 51 A CB 1.278 20.337 19.000 0.098 0.000 1.282 51 A HN 0.044 nan 8.150 nan 0.000 0.412 52 K N -0.126 120.302 120.400 0.047 0.000 2.190 52 K HA 0.086 4.406 4.320 -0.000 0.000 0.202 52 K C 0.060 176.678 176.600 0.030 0.000 1.045 52 K CA 0.947 57.253 56.287 0.032 0.000 0.976 52 K CB 0.198 32.713 32.500 0.025 0.000 0.849 52 K HN 0.859 nan 8.250 nan 0.000 0.468 53 D N -0.064 120.357 120.400 0.034 0.000 2.414 53 D HA 0.041 4.680 4.640 -0.000 0.000 0.241 53 D C 0.653 176.979 176.300 0.044 0.000 1.008 53 D CA -0.581 53.440 54.000 0.034 0.000 1.001 53 D CB 1.651 42.469 40.800 0.029 0.000 1.277 53 D HN -0.030 nan 8.370 nan 0.000 0.538 54 R N 0.452 120.980 120.500 0.046 0.000 2.152 54 R HA -0.119 4.220 4.340 -0.000 0.000 0.232 54 R C 0.103 176.437 176.300 0.056 0.000 1.117 54 R CA 1.214 57.349 56.100 0.059 0.000 0.981 54 R CB -0.298 30.042 30.300 0.066 0.000 0.870 54 R HN 0.247 nan 8.270 nan 0.000 0.451 55 D N 0.766 121.194 120.400 0.047 0.000 2.363 55 D HA -0.049 4.591 4.640 -0.000 0.000 0.220 55 D C 1.106 177.426 176.300 0.033 0.000 0.994 55 D CA 0.708 54.734 54.000 0.042 0.000 0.890 55 D CB 0.198 41.022 40.800 0.040 0.000 0.906 55 D HN 0.495 nan 8.370 nan 0.000 0.530 56 E N -0.625 119.595 120.200 0.034 0.000 2.318 56 E HA 0.068 4.418 4.350 -0.000 0.000 0.193 56 E C 1.921 178.538 176.600 0.028 0.000 0.998 56 E CA 0.026 56.443 56.400 0.028 0.000 0.859 56 E CB 0.224 29.945 29.700 0.034 0.000 0.812 56 E HN 0.222 nan 8.360 nan 0.000 0.492 57 M N 0.592 120.217 119.600 0.041 0.000 2.159 57 M HA -0.181 4.299 4.480 -0.000 0.000 0.263 57 M C 2.303 178.616 176.300 0.022 0.000 1.063 57 M CA 1.477 56.805 55.300 0.047 0.000 1.110 57 M CB -0.393 32.252 32.600 0.075 0.000 1.374 57 M HN 0.043 nan 8.290 nan 0.000 0.411 58 R N 0.609 121.113 120.500 0.006 0.000 2.316 58 R HA -0.056 4.284 4.340 -0.000 0.000 0.202 58 R C 1.227 177.511 176.300 -0.027 0.000 1.029 58 R CA 0.929 57.018 56.100 -0.017 0.000 1.018 58 R CB -0.204 30.076 30.300 -0.032 0.000 0.888 58 R HN 0.301 nan 8.270 nan 0.000 0.471 59 K N 0.775 121.163 120.400 -0.020 0.000 2.361 59 K HA 0.193 4.513 4.320 -0.000 0.000 0.194 59 K C 0.722 177.300 176.600 -0.038 0.000 1.032 59 K CA -0.010 56.259 56.287 -0.030 0.000 1.048 59 K CB 0.297 32.784 32.500 -0.021 0.000 0.842 59 K HN 0.196 nan 8.250 nan 0.000 0.526 60 L N 2.132 123.333 121.223 -0.037 0.000 2.476 60 L HA -0.009 4.331 4.340 -0.000 0.000 0.264 60 L C 1.155 177.981 176.870 -0.074 0.000 1.224 60 L CA -0.138 54.662 54.840 -0.067 0.000 0.821 60 L CB 0.280 42.290 42.059 -0.081 0.000 1.101 60 L HN 0.122 nan 8.230 nan 0.000 0.488 61 S N 0.242 115.882 115.700 -0.099 0.000 2.573 61 S HA 0.041 4.511 4.470 -0.000 0.000 0.277 61 S C 1.108 175.665 174.600 -0.070 0.000 1.346 61 S CA -0.792 57.358 58.200 -0.084 0.000 1.034 61 S CB 1.162 64.303 63.200 -0.099 0.000 0.879 61 S HN 0.347 nan 8.310 nan 0.000 0.528 62 V N 2.312 122.198 119.914 -0.047 0.000 2.332 62 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 62 V C 2.753 178.835 176.094 -0.021 0.000 1.055 62 V CA 2.402 64.689 62.300 -0.022 0.000 1.038 62 V CB -1.342 30.476 31.823 -0.008 0.000 0.651 62 V HN 1.056 nan 8.190 nan 0.000 0.450 63 E N 0.290 120.466 120.200 -0.040 0.000 2.058 63 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 63 E C 2.272 178.838 176.600 -0.057 0.000 0.997 63 E CA 1.409 57.784 56.400 -0.043 0.000 0.801 63 E CB -0.033 29.639 29.700 -0.047 0.000 0.746 63 E HN 0.579 nan 8.360 nan 0.000 0.450 64 K N -0.009 120.315 120.400 -0.127 0.000 2.155 64 K HA -0.124 4.196 4.320 -0.000 0.000 0.203 64 K C 2.307 178.883 176.600 -0.039 0.000 1.052 64 K CA 1.116 57.284 56.287 -0.199 0.000 0.948 64 K CB -0.069 32.085 32.500 -0.576 0.000 0.728 64 K HN 0.290 nan 8.250 nan 0.000 0.448 65 Q N 0.943 120.733 119.800 -0.017 0.000 2.124 65 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 65 Q C 1.928 177.991 176.000 0.105 0.000 0.977 65 Q CA 1.127 56.964 55.803 0.057 0.000 0.850 65 Q CB -0.083 28.680 28.738 0.043 0.000 0.901 65 Q HN 0.261 nan 8.270 nan 0.000 0.429 66 K N 0.843 121.291 120.400 0.080 0.000 2.063 66 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 66 K C 2.150 178.788 176.600 0.064 0.000 1.048 66 K CA 0.768 57.110 56.287 0.091 0.000 0.928 66 K CB -0.101 32.398 32.500 -0.002 0.000 0.713 66 K HN 0.011 nan 8.250 nan 0.000 0.442 67 K N 1.637 122.076 120.400 0.064 0.000 2.026 67 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 67 K C 2.141 178.827 176.600 0.144 0.000 1.048 67 K CA 1.229 57.572 56.287 0.093 0.000 0.929 67 K CB -0.293 32.299 32.500 0.154 0.000 0.713 67 K HN 0.123 nan 8.250 nan 0.000 0.439 68 L N 0.596 121.934 121.223 0.191 0.000 2.046 68 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 68 L C 2.890 179.890 176.870 0.217 0.000 1.077 68 L CA 1.375 56.335 54.840 0.199 0.000 0.747 68 L CB -0.459 41.731 42.059 0.219 0.000 0.896 68 L HN 0.321 nan 8.230 nan 0.000 0.432 69 Q N 0.263 120.220 119.800 0.263 0.000 2.061 69 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 69 Q C 2.369 178.586 176.000 0.362 0.000 0.984 69 Q CA 1.715 57.747 55.803 0.381 0.000 0.846 69 Q CB -0.056 28.896 28.738 0.356 0.000 0.902 69 Q HN 0.499 nan 8.270 nan 0.000 0.421 70 I N 0.693 121.424 120.570 0.267 0.000 2.179 70 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 70 I C 2.331 178.531 176.117 0.137 0.000 1.088 70 I CA 1.320 62.744 61.300 0.207 0.000 1.357 70 I CB -0.367 37.669 38.000 0.060 0.000 1.051 70 I HN 0.353 nan 8.210 nan 0.000 0.409 71 D N 1.058 121.523 120.400 0.108 0.000 2.097 71 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 71 D C 2.182 178.518 176.300 0.060 0.000 0.989 71 D CA 1.660 55.706 54.000 0.077 0.000 0.827 71 D CB 0.225 41.069 40.800 0.072 0.000 0.966 71 D HN 0.329 nan 8.370 nan 0.000 0.456 72 A N 1.151 123.999 122.820 0.046 0.000 1.902 72 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 72 A C 2.462 179.882 177.584 -0.273 0.000 1.181 72 A CA 2.395 54.362 52.037 -0.117 0.000 0.623 72 A CB -0.875 17.964 19.000 -0.269 0.000 0.818 72 A HN 0.347 nan 8.150 nan 0.000 0.443 73 A N 0.110 122.887 122.820 -0.072 0.000 1.865 73 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 73 A C 2.094 179.654 177.584 -0.039 0.000 1.191 73 A CA 2.025 54.066 52.037 0.008 0.000 0.623 73 A CB -0.546 18.567 19.000 0.187 0.000 0.826 73 A HN 0.564 nan 8.150 nan 0.000 0.444 74 K N -0.792 119.611 120.400 0.005 0.000 2.152 74 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 74 K C 2.030 178.615 176.600 -0.025 0.000 1.048 74 K CA 1.058 57.347 56.287 0.003 0.000 0.933 74 K CB -0.406 32.112 32.500 0.029 0.000 0.721 74 K HN 0.490 nan 8.250 nan 0.000 0.447 75 G N 1.091 109.867 108.800 -0.039 0.000 2.403 75 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 75 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 75 G C 1.467 176.235 174.900 -0.221 0.000 1.154 75 G CA 0.437 45.538 45.100 0.001 0.000 0.784 75 G HN 0.131 nan 8.290 nan 0.000 0.538 76 I N 1.251 121.511 120.570 -0.516 0.000 2.617 76 I HA 0.001 4.171 4.170 -0.000 0.000 0.256 76 I C 3.121 179.102 176.117 -0.227 0.000 1.167 76 I CA 0.678 61.638 61.300 -0.568 0.000 1.469 76 I CB 0.045 37.670 38.000 -0.625 0.000 1.098 76 I HN 0.208 nan 8.210 nan 0.000 0.436 77 A N 0.317 123.053 122.820 -0.139 0.000 1.933 77 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 77 A C 2.223 179.783 177.584 -0.040 0.000 1.175 77 A CA 1.791 53.792 52.037 -0.062 0.000 0.628 77 A CB -0.492 18.491 19.000 -0.029 0.000 0.814 77 A HN 0.386 nan 8.150 nan 0.000 0.444 78 E N -0.606 119.575 120.200 -0.032 0.000 2.072 78 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 78 E C 1.898 178.502 176.600 0.006 0.000 0.985 78 E CA 1.310 57.710 56.400 -0.001 0.000 0.801 78 E CB -0.069 29.645 29.700 0.024 0.000 0.750 78 E HN 0.724 nan 8.360 nan 0.000 0.452 79 E N -0.866 119.334 120.200 -0.000 0.000 2.427 79 E HA -0.056 4.294 4.350 -0.000 0.000 0.196 79 E C 1.544 178.145 176.600 0.001 0.000 1.028 79 E CA 0.555 56.968 56.400 0.022 0.000 0.864 79 E CB 0.131 29.869 29.700 0.063 0.000 0.813 79 E HN 0.293 nan 8.360 nan 0.000 0.514 80 A N 0.635 123.442 122.820 -0.022 0.000 1.874 80 A HA -0.093 4.227 4.320 -0.000 0.000 0.214 80 A C 2.012 179.590 177.584 -0.009 0.000 1.189 80 A CA 0.909 52.934 52.037 -0.020 0.000 0.615 80 A CB -0.157 18.825 19.000 -0.030 0.000 0.830 80 A HN 0.073 nan 8.150 nan 0.000 0.443 81 R N -0.163 120.333 120.500 -0.006 0.000 2.073 81 R HA -0.014 4.326 4.340 -0.000 0.000 0.234 81 R C 1.150 177.452 176.300 0.003 0.000 1.134 81 R CA 1.048 57.147 56.100 -0.001 0.000 0.952 81 R CB -0.412 29.889 30.300 0.001 0.000 0.850 81 R HN 0.407 nan 8.270 nan 0.000 0.433 82 A N 0.278 123.102 122.820 0.008 0.000 2.915 82 A HA 0.404 4.723 4.320 -0.000 0.000 0.292 82 A C 0.585 178.175 177.584 0.010 0.000 1.632 82 A CA 0.406 52.449 52.037 0.010 0.000 1.337 82 A CB -0.062 18.947 19.000 0.016 0.000 1.111 82 A HN 0.509 nan 8.150 nan 0.000 0.569 83 G N -0.057 108.746 108.800 0.004 0.000 3.812 83 G HA2 0.451 4.411 3.960 -0.000 0.000 0.149 83 G HA3 0.451 4.411 3.960 -0.000 0.000 0.149 83 G C 1.042 175.939 174.900 -0.005 0.000 1.225 83 G CA 1.137 46.238 45.100 0.002 0.000 0.812 83 G HN 1.913 nan 8.290 nan 0.000 0.753 84 G N 0.769 109.566 108.800 -0.006 0.000 2.634 84 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.318 84 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.318 84 G C 0.230 175.121 174.900 -0.016 0.000 1.207 84 G CA 0.966 46.060 45.100 -0.009 0.000 0.987 84 G HN 0.763 nan 8.290 nan 0.000 0.547 85 E N 1.632 121.816 120.200 -0.026 0.000 2.373 85 E HA 0.548 4.898 4.350 -0.000 0.000 0.263 85 E C 0.793 177.349 176.600 -0.074 0.000 1.073 85 E CA 1.418 57.791 56.400 -0.045 0.000 0.894 85 E CB 0.664 30.334 29.700 -0.050 0.000 1.008 85 E HN 2.134 nan 8.360 nan 0.000 0.420 86 G N 0.918 109.641 108.800 -0.128 0.000 2.498 86 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.651 86 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.651 86 G C -1.584 173.252 174.900 -0.106 0.000 1.284 86 G CA -0.763 44.195 45.100 -0.237 0.000 0.950 86 G HN 0.275 nan 8.290 nan 0.000 0.511 87 Y N -0.805 119.443 120.300 -0.086 0.000 2.342 87 Y HA 0.708 5.258 4.550 -0.000 0.000 0.334 87 Y C 0.481 176.201 175.900 -0.300 0.000 1.067 87 Y CA -1.541 56.412 58.100 -0.245 0.000 1.128 87 Y CB 1.700 39.974 38.460 -0.311 0.000 1.200 87 Y HN 0.635 nan 8.280 nan 0.000 0.464 88 L N 4.884 125.975 121.223 -0.221 0.000 2.298 88 L HA 0.575 4.915 4.340 -0.000 0.000 0.284 88 L C -1.750 174.913 176.870 -0.345 0.000 1.013 88 L CA -0.949 53.785 54.840 -0.176 0.000 0.824 88 L CB -0.052 41.965 42.059 -0.070 0.000 1.221 88 L HN 0.324 nan 8.230 nan 0.000 0.418 89 F N 5.910 125.920 119.950 0.100 0.000 2.404 89 F HA 0.500 5.027 4.527 -0.000 0.000 0.354 89 F C 0.286 176.135 175.800 0.082 0.000 1.122 89 F CA -0.444 57.609 58.000 0.089 0.000 1.080 89 F CB 1.117 40.156 39.000 0.065 0.000 1.131 89 F HN 0.263 nan 8.300 nan 0.000 0.471 90 I N 3.028 123.743 120.570 0.242 0.000 2.307 90 I HA 0.147 4.317 4.170 -0.000 0.000 0.289 90 I C -0.468 175.766 176.117 0.194 0.000 1.021 90 I CA -0.624 60.789 61.300 0.189 0.000 1.224 90 I CB 0.994 39.086 38.000 0.154 0.000 1.376 90 I HN 0.440 nan 8.210 nan 0.000 0.470 91 D N 5.500 126.007 120.400 0.177 0.000 2.336 91 D HA 0.331 4.971 4.640 -0.000 0.000 0.249 91 D C -0.147 176.235 176.300 0.136 0.000 1.213 91 D CA 0.378 54.451 54.000 0.122 0.000 0.870 91 D CB 0.925 41.786 40.800 0.101 0.000 1.076 91 D HN 0.580 nan 8.370 nan 0.000 0.483 92 T N 2.497 117.090 114.554 0.064 0.000 2.626 92 T HA 0.314 4.664 4.350 -0.000 0.000 0.285 92 T C -1.540 173.115 174.700 -0.076 0.000 1.194 92 T CA -0.533 61.616 62.100 0.082 0.000 1.112 92 T CB 0.476 69.392 68.868 0.079 0.000 1.714 92 T HN 0.447 nan 8.240 nan 0.000 0.457 93 H N -0.645 118.409 119.070 -0.026 0.000 2.768 93 H HA 0.647 5.203 4.556 -0.000 0.000 0.371 93 H C 0.609 175.915 175.328 -0.036 0.000 1.151 93 H CA -0.199 55.843 56.048 -0.010 0.000 1.165 93 H CB 2.159 31.928 29.762 0.013 0.000 1.722 93 H HN 0.699 nan 8.280 nan 0.000 0.543 94 A N 2.510 125.392 122.820 0.105 0.000 1.903 94 A HA 0.094 4.414 4.320 -0.000 0.000 0.213 94 A C 0.781 178.396 177.584 0.052 0.000 1.185 94 A CA 1.270 53.330 52.037 0.039 0.000 0.628 94 A CB 0.106 19.112 19.000 0.011 0.000 0.830 94 A HN 0.358 nan 8.150 nan 0.000 0.446 95 V N -3.000 116.975 119.914 0.102 0.000 2.876 95 V HA 0.763 4.883 4.120 -0.000 0.000 0.312 95 V C -1.100 175.081 176.094 0.145 0.000 1.085 95 V CA -1.178 61.192 62.300 0.117 0.000 0.945 95 V CB 1.616 33.504 31.823 0.108 0.000 1.017 95 V HN 0.107 nan 8.190 nan 0.000 0.428 96 I N 2.843 123.469 120.570 0.094 0.000 2.378 96 I HA 0.535 4.705 4.170 -0.000 0.000 0.291 96 I C 0.509 176.659 176.117 0.054 0.000 0.992 96 I CA -0.434 60.865 61.300 -0.002 0.000 1.154 96 I CB 1.677 39.623 38.000 -0.090 0.000 1.315 96 I HN 0.564 nan 8.210 nan 0.000 0.448 97 R N 4.323 124.851 120.500 0.047 0.000 2.296 97 R HA 0.395 4.735 4.340 -0.000 0.000 0.323 97 R C 0.023 176.249 176.300 -0.123 0.000 1.067 97 R CA -0.146 55.906 56.100 -0.080 0.000 0.946 97 R CB 0.531 30.758 30.300 -0.121 0.000 0.991 97 R HN 0.747 nan 8.270 nan 0.000 0.448 98 T N -0.469 113.983 114.554 -0.170 0.000 2.907 98 T HA 0.373 4.723 4.350 -0.000 0.000 0.290 98 T C -2.058 172.545 174.700 -0.163 0.000 1.066 98 T CA -2.085 59.938 62.100 -0.129 0.000 1.012 98 T CB 2.164 70.978 68.868 -0.090 0.000 1.184 98 T HN 0.148 nan 8.240 nan 0.000 0.522 99 P HA 0.070 nan 4.420 nan 0.000 0.220 99 P C 1.165 178.392 177.300 -0.122 0.000 1.148 99 P CA 0.633 63.663 63.100 -0.117 0.000 0.803 99 P CB 0.045 31.695 31.700 -0.083 0.000 0.782 100 S N -1.334 114.298 115.700 -0.113 0.000 2.631 100 S HA 0.421 4.891 4.470 -0.000 0.000 0.217 100 S C 1.014 175.531 174.600 -0.137 0.000 0.958 100 S CA 0.532 58.671 58.200 -0.103 0.000 0.920 100 S CB -0.517 62.642 63.200 -0.069 0.000 0.776 100 S HN 0.429 nan 8.310 nan 0.000 0.517 101 G N 0.837 109.505 108.800 -0.220 0.000 2.500 101 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.209 101 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.209 101 G C -1.126 173.566 174.900 -0.347 0.000 1.283 101 G CA -1.081 43.806 45.100 -0.357 0.000 0.960 101 G HN 0.219 nan 8.290 nan 0.000 0.528 102 Y N -0.286 119.916 120.300 -0.162 0.000 2.537 102 Y HA 0.472 5.022 4.550 -0.000 0.000 0.339 102 Y C 0.976 176.843 175.900 -0.055 0.000 1.066 102 Y CA -0.135 57.893 58.100 -0.120 0.000 1.357 102 Y CB 0.949 39.313 38.460 -0.161 0.000 1.175 102 Y HN 0.602 nan 8.280 nan 0.000 0.525 103 L N 7.756 129.042 121.223 0.105 0.000 2.265 103 L HA 0.539 4.879 4.340 -0.000 0.000 0.288 103 L C -2.634 174.280 176.870 0.073 0.000 1.058 103 L CA -2.353 52.529 54.840 0.070 0.000 0.809 103 L CB 0.758 42.839 42.059 0.035 0.000 1.179 103 L HN 0.311 nan 8.230 nan 0.000 0.429 104 P HA 0.117 nan 4.420 nan 0.000 0.264 104 P C 0.470 177.755 177.300 -0.025 0.000 1.193 104 P CA 0.201 63.316 63.100 0.025 0.000 0.763 104 P CB 0.818 32.519 31.700 0.001 0.000 0.810 105 G N 2.666 111.441 108.800 -0.041 0.000 2.551 105 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.216 105 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.216 105 G C 0.350 175.136 174.900 -0.191 0.000 1.137 105 G CA 0.169 45.202 45.100 -0.111 0.000 0.798 105 G HN 0.442 nan 8.290 nan 0.000 0.536 106 L N 2.153 123.287 121.223 -0.147 0.000 2.732 106 L HA 0.304 4.643 4.340 -0.000 0.000 0.246 106 L C -2.297 174.457 176.870 -0.193 0.000 1.407 106 L CA -1.695 53.046 54.840 -0.165 0.000 0.861 106 L CB 1.487 43.478 42.059 -0.114 0.000 1.161 106 L HN -0.056 nan 8.230 nan 0.000 0.510 107 P HA 0.060 nan 4.420 nan 0.000 0.273 107 P C 1.027 178.068 177.300 -0.433 0.000 1.250 107 P CA -0.107 62.750 63.100 -0.405 0.000 0.793 107 P CB 1.013 32.312 31.700 -0.668 0.000 1.011 108 S N 0.912 116.425 115.700 -0.310 0.000 2.380 108 S HA -0.288 4.182 4.470 -0.000 0.000 0.229 108 S C 2.037 176.563 174.600 -0.124 0.000 1.043 108 S CA 1.890 59.998 58.200 -0.153 0.000 1.038 108 S CB -2.055 61.123 63.200 -0.037 0.000 0.872 108 S HN 0.594 nan 8.310 nan 0.000 0.456 109 Y N 0.970 121.287 120.300 0.028 0.000 2.421 109 Y HA 0.276 4.826 4.550 -0.000 0.000 0.292 109 Y C 2.121 178.048 175.900 0.045 0.000 1.136 109 Y CA 0.348 58.469 58.100 0.035 0.000 1.255 109 Y CB -0.867 37.616 38.460 0.038 0.000 0.991 109 Y HN 0.153 nan 8.280 nan 0.000 0.552 110 V N 0.328 120.178 119.914 -0.107 0.000 2.374 110 V HA -0.158 3.962 4.120 -0.000 0.000 0.241 110 V C 2.460 178.553 176.094 -0.002 0.000 1.034 110 V CA 0.869 63.178 62.300 0.014 0.000 1.037 110 V CB -0.485 31.313 31.823 -0.041 0.000 0.682 110 V HN 0.309 nan 8.190 nan 0.000 0.463 111 I N 1.755 122.286 120.570 -0.065 0.000 2.248 111 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 111 I C 2.671 178.778 176.117 -0.016 0.000 1.107 111 I CA 2.720 63.993 61.300 -0.044 0.000 1.373 111 I CB -1.046 36.914 38.000 -0.068 0.000 1.055 111 I HN 0.584 nan 8.210 nan 0.000 0.418 112 T N -2.992 111.560 114.554 -0.004 0.000 3.023 112 T HA -0.029 4.321 4.350 -0.000 0.000 0.266 112 T C 1.652 176.365 174.700 0.021 0.000 1.093 112 T CA 0.452 62.558 62.100 0.010 0.000 1.129 112 T CB -0.015 68.865 68.868 0.020 0.000 0.899 112 T HN 0.167 nan 8.240 nan 0.000 0.491 113 E N 1.158 121.379 120.200 0.035 0.000 2.107 113 E HA 0.137 4.487 4.350 -0.000 0.000 0.191 113 E C 2.041 178.652 176.600 0.019 0.000 0.982 113 E CA 0.792 57.214 56.400 0.037 0.000 0.809 113 E CB -0.073 29.662 29.700 0.059 0.000 0.756 113 E HN 0.612 nan 8.360 nan 0.000 0.459 114 I N 0.240 120.821 120.570 0.019 0.000 3.081 114 I HA -0.044 4.126 4.170 -0.000 0.000 0.274 114 I C 0.289 176.403 176.117 -0.005 0.000 1.178 114 I CA -0.092 61.213 61.300 0.008 0.000 1.460 114 I CB 0.029 38.045 38.000 0.026 0.000 1.137 114 I HN -0.054 nan 8.210 nan 0.000 0.443 115 N N 2.632 121.326 118.700 -0.009 0.000 2.676 115 N HA -0.120 4.620 4.740 -0.000 0.000 0.290 115 N C -2.232 173.262 175.510 -0.028 0.000 1.109 115 N CA 0.274 53.313 53.050 -0.019 0.000 0.779 115 N CB -0.333 38.145 38.487 -0.015 0.000 0.947 115 N HN 0.274 nan 8.380 nan 0.000 0.566 116 P HA 0.235 nan 4.420 nan 0.000 0.278 116 P C 0.219 177.478 177.300 -0.069 0.000 1.266 116 P CA -0.382 62.687 63.100 -0.052 0.000 0.807 116 P CB 0.880 32.549 31.700 -0.053 0.000 1.094 117 S N -0.904 114.744 115.700 -0.086 0.000 2.441 117 S HA 0.137 4.606 4.470 -0.000 0.000 0.224 117 S C 0.816 175.327 174.600 -0.149 0.000 1.043 117 S CA 0.263 58.406 58.200 -0.096 0.000 0.948 117 S CB 0.078 63.225 63.200 -0.087 0.000 0.810 117 S HN 0.334 nan 8.310 nan 0.000 0.504 118 V N 1.611 121.397 119.914 -0.212 0.000 2.925 118 V HA 0.521 4.641 4.120 -0.000 0.000 0.311 118 V C -1.130 174.707 176.094 -0.428 0.000 1.104 118 V CA -0.721 61.344 62.300 -0.391 0.000 0.954 118 V CB 2.053 33.473 31.823 -0.672 0.000 1.022 118 V HN 0.212 nan 8.190 nan 0.000 0.427 119 I N 3.615 123.914 120.570 -0.451 0.000 2.410 119 I HA 0.491 4.661 4.170 -0.000 0.000 0.286 119 I C -1.198 174.701 176.117 -0.365 0.000 1.009 119 I CA -0.140 60.985 61.300 -0.291 0.000 1.111 119 I CB 1.435 39.346 38.000 -0.147 0.000 1.262 119 I HN 0.411 nan 8.210 nan 0.000 0.443 120 F N 6.406 126.355 119.950 -0.002 0.000 2.422 120 F HA 0.519 5.046 4.527 0.000 0.000 0.333 120 F C -0.057 175.727 175.800 -0.026 0.000 1.095 120 F CA -0.660 57.333 58.000 -0.012 0.000 1.038 120 F CB 1.182 40.179 39.000 -0.005 0.000 1.156 120 F HN 0.147 nan 8.300 nan 0.000 0.483 121 L N 4.966 126.285 121.223 0.160 0.000 2.324 121 L HA 0.329 4.669 4.340 -0.000 0.000 0.274 121 L C -1.026 175.874 176.870 0.049 0.000 1.012 121 L CA -0.769 54.110 54.840 0.066 0.000 0.859 121 L CB 0.769 42.837 42.059 0.016 0.000 1.224 121 L HN 0.343 nan 8.230 nan 0.000 0.429 122 L N 3.894 125.130 121.223 0.021 0.000 2.410 122 L HA 0.295 4.635 4.340 -0.000 0.000 0.273 122 L C 0.443 177.300 176.870 -0.021 0.000 1.144 122 L CA 0.545 55.376 54.840 -0.015 0.000 0.863 122 L CB 0.307 42.338 42.059 -0.047 0.000 1.140 122 L HN 0.595 nan 8.230 nan 0.000 0.463 123 E N 1.883 122.070 120.200 -0.020 0.000 2.393 123 E HA 0.932 5.282 4.350 -0.000 0.000 0.265 123 E C -1.170 175.416 176.600 -0.024 0.000 0.941 123 E CA -1.116 55.271 56.400 -0.021 0.000 0.801 123 E CB 2.414 32.104 29.700 -0.017 0.000 1.313 123 E HN 0.601 nan 8.360 nan 0.000 0.435 124 A N 0.726 123.534 122.820 -0.020 0.000 2.522 124 A HA 0.203 4.523 4.320 -0.000 0.000 0.291 124 A C -1.713 175.863 177.584 -0.012 0.000 1.039 124 A CA -0.798 51.227 52.037 -0.019 0.000 0.643 124 A CB 1.122 20.107 19.000 -0.025 0.000 1.310 124 A HN 0.655 nan 8.150 nan 0.000 0.436 125 D N 0.477 120.872 120.400 -0.009 0.000 2.455 125 D HA 0.201 4.841 4.640 -0.000 0.000 0.241 125 D C -1.401 174.900 176.300 0.001 0.000 1.138 125 D CA -1.001 52.998 54.000 -0.002 0.000 0.877 125 D CB 1.177 41.975 40.800 -0.002 0.000 1.187 125 D HN 0.083 nan 8.370 nan 0.000 0.451 126 P HA -0.136 nan 4.420 nan 0.000 0.216 126 P C 1.121 178.433 177.300 0.019 0.000 1.150 126 P CA 1.384 64.497 63.100 0.022 0.000 0.843 126 P CB 0.294 32.015 31.700 0.035 0.000 0.787 127 K N -0.593 119.817 120.400 0.015 0.000 2.032 127 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 127 K C 2.016 178.619 176.600 0.006 0.000 1.048 127 K CA 1.348 57.642 56.287 0.013 0.000 0.927 127 K CB -0.752 31.754 32.500 0.010 0.000 0.712 127 K HN 0.058 nan 8.250 nan 0.000 0.441 128 I N 0.618 121.188 120.570 -0.000 0.000 2.226 128 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 128 I C 1.982 178.090 176.117 -0.014 0.000 1.100 128 I CA 1.202 62.497 61.300 -0.008 0.000 1.374 128 I CB -0.173 37.820 38.000 -0.011 0.000 1.057 128 I HN 0.156 nan 8.210 nan 0.000 0.413 129 I N -0.102 120.458 120.570 -0.017 0.000 2.226 129 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 129 I C 2.508 178.605 176.117 -0.032 0.000 1.100 129 I CA 1.310 62.590 61.300 -0.033 0.000 1.374 129 I CB -0.327 37.650 38.000 -0.039 0.000 1.057 129 I HN 0.236 nan 8.210 nan 0.000 0.413 130 L N 0.317 121.536 121.223 -0.007 0.000 2.013 130 L HA -0.301 4.039 4.340 -0.000 0.000 0.212 130 L C 2.881 179.751 176.870 0.001 0.000 1.073 130 L CA 2.167 57.013 54.840 0.009 0.000 0.753 130 L CB -0.383 41.694 42.059 0.029 0.000 0.890 130 L HN 0.382 nan 8.230 nan 0.000 0.432 131 S N 0.041 115.740 115.700 -0.002 0.000 2.353 131 S HA -0.262 4.208 4.470 -0.000 0.000 0.222 131 S C 1.983 176.576 174.600 -0.011 0.000 1.035 131 S CA 1.414 59.612 58.200 -0.004 0.000 1.025 131 S CB -0.328 62.870 63.200 -0.004 0.000 0.902 131 S HN 0.420 nan 8.310 nan 0.000 0.440 132 R N 0.818 121.306 120.500 -0.020 0.000 2.211 132 R HA -0.076 4.264 4.340 -0.000 0.000 0.240 132 R C 2.640 178.921 176.300 -0.031 0.000 1.144 132 R CA 1.515 57.599 56.100 -0.028 0.000 0.992 132 R CB -0.373 29.905 30.300 -0.037 0.000 0.869 132 R HN 0.674 nan 8.270 nan 0.000 0.462 133 Q N 0.342 120.122 119.800 -0.034 0.000 2.137 133 Q HA -0.057 4.283 4.340 -0.000 0.000 0.198 133 Q C 1.732 177.725 176.000 -0.011 0.000 0.960 133 Q CA 0.649 56.432 55.803 -0.033 0.000 0.847 133 Q CB 0.058 28.774 28.738 -0.038 0.000 0.915 133 Q HN 0.126 nan 8.270 nan 0.000 0.448 134 K N 1.347 121.744 120.400 -0.004 0.000 2.032 134 K HA -0.133 4.186 4.320 -0.000 0.000 0.209 134 K C 1.791 178.391 176.600 -0.000 0.000 1.048 134 K CA 1.304 57.592 56.287 0.003 0.000 0.927 134 K CB -0.416 32.086 32.500 0.004 0.000 0.712 134 K HN 0.302 nan 8.250 nan 0.000 0.441 135 R N 1.242 121.739 120.500 -0.005 0.000 2.346 135 R HA -0.005 4.335 4.340 -0.000 0.000 0.199 135 R C -0.186 176.110 176.300 -0.006 0.000 1.015 135 R CA 0.462 56.558 56.100 -0.006 0.000 1.058 135 R CB -0.346 29.949 30.300 -0.009 0.000 0.921 135 R HN 0.051 nan 8.270 nan 0.000 0.475 136 D N 0.759 121.156 120.400 -0.005 0.000 2.363 136 D HA 0.095 4.735 4.640 -0.000 0.000 0.258 136 D C -0.698 175.604 176.300 0.002 0.000 1.259 136 D CA -0.333 53.665 54.000 -0.004 0.000 0.921 136 D CB 0.992 41.786 40.800 -0.010 0.000 1.201 136 D HN -0.101 nan 8.370 nan 0.000 0.524 137 T N 1.055 115.612 114.554 0.005 0.000 3.218 137 T HA 0.110 4.460 4.350 -0.000 0.000 0.241 137 T C 1.172 175.879 174.700 0.011 0.000 0.929 137 T CA -0.238 61.868 62.100 0.010 0.000 0.979 137 T CB 0.544 69.418 68.868 0.010 0.000 1.129 137 T HN 0.248 nan 8.240 nan 0.000 0.559 138 T N 0.783 115.344 114.554 0.011 0.000 3.015 138 T HA 0.282 4.632 4.350 -0.000 0.000 0.250 138 T C 0.618 175.329 174.700 0.019 0.000 1.057 138 T CA 0.172 62.280 62.100 0.013 0.000 1.066 138 T CB 0.238 69.112 68.868 0.011 0.000 0.959 138 T HN 0.187 nan 8.240 nan 0.000 0.488 139 R N 1.122 121.635 120.500 0.021 0.000 2.628 139 R HA 0.546 4.886 4.340 -0.000 0.000 0.288 139 R C -1.717 174.603 176.300 0.032 0.000 0.980 139 R CA -0.429 55.688 56.100 0.029 0.000 0.891 139 R CB 1.324 31.644 30.300 0.034 0.000 1.188 139 R HN 0.125 nan 8.270 nan 0.000 0.450 140 N N 1.216 119.939 118.700 0.039 0.000 2.342 140 N HA 0.499 5.238 4.740 -0.000 0.000 0.293 140 N C -1.347 174.200 175.510 0.063 0.000 1.026 140 N CA -0.715 52.361 53.050 0.044 0.000 0.857 140 N CB 1.345 39.853 38.487 0.034 0.000 1.256 140 N HN 0.173 nan 8.380 nan 0.000 0.484 141 R N 1.543 122.093 120.500 0.084 0.000 2.539 141 R HA 0.253 4.593 4.340 -0.000 0.000 0.295 141 R C -0.720 175.663 176.300 0.138 0.000 1.138 141 R CA -0.405 55.778 56.100 0.137 0.000 0.936 141 R CB 0.643 31.076 30.300 0.222 0.000 1.182 141 R HN 0.648 nan 8.270 nan 0.000 0.459 142 N N 0.779 119.530 118.700 0.085 0.000 2.230 142 N HA -0.054 4.686 4.740 -0.000 0.000 0.202 142 N C 0.255 175.784 175.510 0.032 0.000 1.119 142 N CA -0.057 53.030 53.050 0.062 0.000 0.851 142 N CB 0.583 39.089 38.487 0.033 0.000 0.990 142 N HN 0.571 nan 8.380 nan 0.000 0.497 143 D N 0.152 120.556 120.400 0.007 0.000 2.194 143 D HA -0.175 4.465 4.640 -0.000 0.000 0.204 143 D C 0.028 176.195 176.300 -0.220 0.000 0.964 143 D CA 0.680 54.593 54.000 -0.145 0.000 0.846 143 D CB -0.385 40.267 40.800 -0.246 0.000 0.962 143 D HN 0.333 nan 8.370 nan 0.000 0.490 144 Y N 2.298 122.606 120.300 0.014 0.000 2.830 144 Y HA 0.141 4.691 4.550 -0.000 0.000 0.371 144 Y C 1.911 177.821 175.900 0.018 0.000 1.246 144 Y CA -0.376 57.738 58.100 0.023 0.000 1.890 144 Y CB -0.139 38.339 38.460 0.030 0.000 1.995 144 Y HN -0.014 nan 8.280 nan 0.000 0.430 145 S N -1.207 114.539 115.700 0.077 0.000 2.368 145 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 145 S C 0.591 175.228 174.600 0.061 0.000 1.029 145 S CA 1.145 59.377 58.200 0.053 0.000 0.988 145 S CB -0.070 63.139 63.200 0.015 0.000 0.838 145 S HN 0.653 nan 8.310 nan 0.000 0.462 146 D N -0.257 120.182 120.400 0.066 0.000 2.744 146 D HA 0.302 4.942 4.640 -0.000 0.000 0.304 146 D C 0.313 176.663 176.300 0.083 0.000 1.179 146 D CA -0.713 53.325 54.000 0.063 0.000 1.024 146 D CB 0.985 41.811 40.800 0.042 0.000 1.453 146 D HN 0.027 nan 8.370 nan 0.000 0.529 147 E N -0.009 120.231 120.200 0.067 0.000 2.077 147 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 147 E C 1.976 178.621 176.600 0.076 0.000 0.989 147 E CA 1.482 57.922 56.400 0.068 0.000 0.800 147 E CB 0.041 29.769 29.700 0.047 0.000 0.746 147 E HN 0.343 nan 8.360 nan 0.000 0.452 148 S N 0.082 115.821 115.700 0.065 0.000 2.359 148 S HA -0.167 4.303 4.470 -0.000 0.000 0.224 148 S C 2.102 176.753 174.600 0.085 0.000 1.035 148 S CA 1.082 59.322 58.200 0.067 0.000 1.018 148 S CB -0.225 63.007 63.200 0.052 0.000 0.876 148 S HN 0.087 nan 8.310 nan 0.000 0.448 149 V N 1.864 121.824 119.914 0.076 0.000 2.407 149 V HA -0.155 3.965 4.120 -0.000 0.000 0.248 149 V C 1.980 178.163 176.094 0.148 0.000 1.055 149 V CA 1.449 63.790 62.300 0.068 0.000 1.049 149 V CB -0.614 31.197 31.823 -0.020 0.000 0.662 149 V HN 0.463 nan 8.190 nan 0.000 0.455 150 I N -1.004 119.680 120.570 0.189 0.000 2.286 150 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 150 I C 2.375 178.578 176.117 0.143 0.000 1.104 150 I CA 0.840 62.276 61.300 0.227 0.000 1.397 150 I CB -0.298 37.816 38.000 0.189 0.000 1.072 150 I HN 0.272 nan 8.210 nan 0.000 0.417 151 L N 1.093 122.378 121.223 0.102 0.000 1.994 151 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 151 L C 2.433 179.346 176.870 0.072 0.000 1.071 151 L CA 1.959 56.838 54.840 0.066 0.000 0.745 151 L CB -1.122 40.971 42.059 0.057 0.000 0.892 151 L HN 0.321 nan 8.230 nan 0.000 0.431 152 E N -1.075 119.201 120.200 0.125 0.000 2.049 152 E HA -0.244 4.105 4.350 -0.000 0.000 0.198 152 E C 1.838 178.547 176.600 0.181 0.000 1.007 152 E CA 2.312 58.833 56.400 0.201 0.000 0.809 152 E CB 0.124 29.987 29.700 0.271 0.000 0.749 152 E HN 0.509 nan 8.360 nan 0.000 0.450 153 T N 1.232 115.895 114.554 0.181 0.000 2.759 153 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 153 T C 1.935 176.638 174.700 0.004 0.000 1.042 153 T CA 1.136 63.312 62.100 0.126 0.000 1.140 153 T CB -0.189 68.871 68.868 0.319 0.000 0.864 153 T HN 0.174 nan 8.240 nan 0.000 0.455 154 I N 1.491 122.066 120.570 0.007 0.000 2.179 154 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 154 I C 2.453 178.440 176.117 -0.217 0.000 1.088 154 I CA 1.022 62.281 61.300 -0.069 0.000 1.357 154 I CB -0.330 37.648 38.000 -0.037 0.000 1.051 154 I HN 0.204 nan 8.210 nan 0.000 0.409 155 N N 0.727 119.252 118.700 -0.291 0.000 2.084 155 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 155 N C 1.833 176.570 175.510 -1.288 0.000 1.030 155 N CA 1.585 54.225 53.050 -0.683 0.000 0.849 155 N CB -0.569 37.600 38.487 -0.530 0.000 1.012 155 N HN 0.242 nan 8.380 nan 0.000 0.423 156 F N 1.519 120.979 119.950 -0.816 0.000 2.171 156 F HA -0.067 4.460 4.527 -0.000 0.000 0.300 156 F C 2.393 177.895 175.800 -0.497 0.000 1.090 156 F CA 0.927 58.491 58.000 -0.728 0.000 1.293 156 F CB -0.444 38.012 39.000 -0.906 0.000 1.013 156 F HN 0.023 nan 8.300 nan 0.000 0.486 157 A N 0.219 122.888 122.820 -0.252 0.000 1.877 157 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 157 A C 2.294 179.781 177.584 -0.162 0.000 1.186 157 A CA 1.702 53.657 52.037 -0.136 0.000 0.620 157 A CB -0.638 18.315 19.000 -0.079 0.000 0.822 157 A HN 0.302 nan 8.150 nan 0.000 0.443 158 R N -1.558 118.777 120.500 -0.274 0.000 2.073 158 R HA -0.146 4.193 4.340 -0.000 0.000 0.234 158 R C 2.110 178.355 176.300 -0.091 0.000 1.134 158 R CA 1.823 57.808 56.100 -0.192 0.000 0.952 158 R CB -0.603 29.560 30.300 -0.228 0.000 0.850 158 R HN 0.663 nan 8.270 nan 0.000 0.433 159 Y N 0.349 120.567 120.300 -0.137 0.000 2.128 159 Y HA -0.152 4.398 4.550 -0.000 0.000 0.284 159 Y C 2.488 178.346 175.900 -0.070 0.000 1.154 159 Y CA 0.632 58.654 58.100 -0.130 0.000 1.149 159 Y CB -1.161 37.173 38.460 -0.211 0.000 0.976 159 Y HN 0.109 nan 8.280 nan 0.000 0.505 160 A N 0.136 123.004 122.820 0.080 0.000 1.898 160 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 160 A C 2.504 180.094 177.584 0.010 0.000 1.181 160 A CA 1.729 53.798 52.037 0.054 0.000 0.620 160 A CB -1.152 17.878 19.000 0.051 0.000 0.819 160 A HN 0.394 nan 8.150 nan 0.000 0.442 161 A N -0.847 121.966 122.820 -0.011 0.000 1.930 161 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 161 A C 2.271 179.839 177.584 -0.027 0.000 1.175 161 A CA 2.162 54.182 52.037 -0.028 0.000 0.627 161 A CB -1.194 17.785 19.000 -0.035 0.000 0.815 161 A HN 0.422 nan 8.150 nan 0.000 0.443 162 T N 0.451 114.998 114.554 -0.011 0.000 2.788 162 T HA -0.024 4.326 4.350 -0.000 0.000 0.268 162 T C 2.191 176.885 174.700 -0.011 0.000 1.044 162 T CA 1.505 63.598 62.100 -0.011 0.000 1.139 162 T CB -0.412 68.461 68.868 0.009 0.000 0.867 162 T HN 0.582 nan 8.240 nan 0.000 0.454 163 A N 1.376 124.197 122.820 0.001 0.000 1.873 163 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 163 A C 2.638 180.210 177.584 -0.020 0.000 1.186 163 A CA 1.832 53.867 52.037 -0.005 0.000 0.616 163 A CB -0.955 18.051 19.000 0.009 0.000 0.823 163 A HN 0.418 nan 8.150 nan 0.000 0.442 164 S N -0.211 115.473 115.700 -0.027 0.000 2.370 164 S HA -0.106 4.364 4.470 -0.000 0.000 0.226 164 S C 2.284 176.857 174.600 -0.046 0.000 1.033 164 S CA 1.300 59.473 58.200 -0.044 0.000 1.011 164 S CB -0.458 62.710 63.200 -0.052 0.000 0.852 164 S HN 0.799 nan 8.310 nan 0.000 0.457 165 A N 0.830 123.622 122.820 -0.046 0.000 1.902 165 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 165 A C 2.329 179.888 177.584 -0.042 0.000 1.181 165 A CA 1.452 53.458 52.037 -0.052 0.000 0.623 165 A CB -0.879 18.086 19.000 -0.058 0.000 0.818 165 A HN 0.347 nan 8.150 nan 0.000 0.443 166 V N 0.026 119.920 119.914 -0.033 0.000 2.407 166 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 166 V C 2.560 178.639 176.094 -0.026 0.000 1.055 166 V CA 1.900 64.183 62.300 -0.027 0.000 1.049 166 V CB -0.617 31.193 31.823 -0.022 0.000 0.662 166 V HN 0.572 nan 8.190 nan 0.000 0.455 167 L N -0.284 120.923 121.223 -0.027 0.000 2.017 167 L HA -0.142 4.197 4.340 -0.000 0.000 0.208 167 L C 2.532 179.387 176.870 -0.025 0.000 1.073 167 L CA 1.760 56.585 54.840 -0.025 0.000 0.745 167 L CB -0.561 41.479 42.059 -0.030 0.000 0.894 167 L HN 0.377 nan 8.230 nan 0.000 0.432 168 A N -1.170 121.631 122.820 -0.032 0.000 2.081 168 A HA 0.224 4.544 4.320 -0.000 0.000 0.214 168 A C 1.704 179.269 177.584 -0.032 0.000 1.158 168 A CA 0.869 52.887 52.037 -0.032 0.000 0.724 168 A CB -0.195 18.782 19.000 -0.040 0.000 0.826 168 A HN 0.530 nan 8.150 nan 0.000 0.463 169 G N -0.309 108.471 108.800 -0.035 0.000 2.132 169 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.234 169 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.234 169 G C 0.474 175.346 174.900 -0.045 0.000 0.989 169 G CA 0.955 46.035 45.100 -0.035 0.000 0.676 169 G HN 1.575 nan 8.290 nan 0.000 0.522 170 S N -0.459 115.207 115.700 -0.057 0.000 2.707 170 S HA 0.835 5.304 4.470 -0.000 0.000 0.276 170 S C 0.653 175.200 174.600 -0.089 0.000 1.179 170 S CA 0.816 58.969 58.200 -0.078 0.000 0.992 170 S CB 1.652 64.799 63.200 -0.088 0.000 1.030 170 S HN 1.527 nan 8.310 nan 0.000 0.554 171 T N -0.985 113.496 114.554 -0.121 0.000 2.944 171 T HA 0.696 5.045 4.350 -0.000 0.000 0.284 171 T C -0.492 174.110 174.700 -0.163 0.000 1.010 171 T CA -0.796 61.230 62.100 -0.125 0.000 1.025 171 T CB 0.914 69.704 68.868 -0.130 0.000 1.079 171 T HN 0.870 nan 8.240 nan 0.000 0.516 172 V N 0.962 120.796 119.914 -0.133 0.000 2.443 172 V HA 0.632 4.752 4.120 -0.000 0.000 0.293 172 V C -0.339 175.693 176.094 -0.104 0.000 1.021 172 V CA -0.949 61.273 62.300 -0.130 0.000 0.848 172 V CB 1.330 33.107 31.823 -0.076 0.000 0.998 172 V HN 0.876 nan 8.190 nan 0.000 0.424 173 K N 3.261 123.592 120.400 -0.115 0.000 2.413 173 K HA 0.579 4.899 4.320 -0.000 0.000 0.257 173 K C -1.081 175.566 176.600 0.079 0.000 0.946 173 K CA -0.546 55.737 56.287 -0.006 0.000 0.823 173 K CB 2.180 34.712 32.500 0.053 0.000 1.109 173 K HN 0.567 nan 8.250 nan 0.000 0.427 174 V N 6.056 126.001 119.914 0.051 0.000 2.488 174 V HA 0.324 4.444 4.120 -0.000 0.000 0.277 174 V C 0.528 176.659 176.094 0.063 0.000 1.046 174 V CA -0.288 62.041 62.300 0.047 0.000 0.986 174 V CB 0.826 32.658 31.823 0.015 0.000 0.989 174 V HN 0.571 nan 8.190 nan 0.000 0.475 175 I N 5.623 126.229 120.570 0.060 0.000 2.448 175 I HA 0.286 4.456 4.170 -0.000 0.000 0.281 175 I C -0.327 175.787 176.117 -0.005 0.000 1.027 175 I CA -0.568 60.750 61.300 0.030 0.000 1.111 175 I CB 1.950 39.963 38.000 0.022 0.000 1.236 175 I HN 0.298 nan 8.210 nan 0.000 0.452 176 V N 5.628 125.537 119.914 -0.010 0.000 2.555 176 V HA 0.042 4.162 4.120 -0.000 0.000 0.286 176 V C 0.504 176.579 176.094 -0.032 0.000 1.044 176 V CA -0.215 62.073 62.300 -0.019 0.000 1.026 176 V CB 1.099 32.913 31.823 -0.014 0.000 0.981 176 V HN 0.634 nan 8.190 nan 0.000 0.480 177 N N 4.911 123.588 118.700 -0.037 0.000 2.767 177 N HA 0.199 4.939 4.740 -0.000 0.000 0.238 177 N C -0.551 174.937 175.510 -0.037 0.000 1.083 177 N CA -0.278 52.744 53.050 -0.047 0.000 0.964 177 N CB 0.767 39.220 38.487 -0.056 0.000 1.252 177 N HN 0.418 nan 8.380 nan 0.000 0.512 178 V N 2.028 121.922 119.914 -0.033 0.000 2.617 178 V HA -0.054 4.066 4.120 -0.000 0.000 0.304 178 V C 0.936 177.014 176.094 -0.026 0.000 1.040 178 V CA -0.212 62.072 62.300 -0.026 0.000 1.149 178 V CB 0.178 31.987 31.823 -0.024 0.000 0.914 178 V HN 0.599 nan 8.190 nan 0.000 0.487 179 E N 3.762 123.949 120.200 -0.022 0.000 2.415 179 E HA 0.382 4.732 4.350 -0.000 0.000 0.260 179 E C 1.042 177.630 176.600 -0.019 0.000 1.016 179 E CA 1.205 57.593 56.400 -0.020 0.000 0.924 179 E CB 0.169 29.859 29.700 -0.016 0.000 0.961 179 E HN 0.911 nan 8.360 nan 0.000 0.459 180 G N 4.076 112.864 108.800 -0.021 0.000 2.259 180 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 180 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 180 G C -0.165 174.722 174.900 -0.022 0.000 1.001 180 G CA 0.052 45.141 45.100 -0.019 0.000 0.627 180 G HN 0.676 nan 8.290 nan 0.000 0.501 181 D N -0.006 120.379 120.400 -0.026 0.000 2.323 181 D HA 0.535 5.175 4.640 -0.000 0.000 0.242 181 D C -1.537 174.741 176.300 -0.037 0.000 1.347 181 D CA -1.436 52.547 54.000 -0.029 0.000 0.988 181 D CB 1.632 42.417 40.800 -0.025 0.000 1.314 181 D HN 0.021 nan 8.370 nan 0.000 0.564 182 P HA -0.096 nan 4.420 nan 0.000 0.220 182 P C 1.380 178.643 177.300 -0.063 0.000 1.148 182 P CA 0.828 63.895 63.100 -0.055 0.000 0.803 182 P CB 0.263 31.930 31.700 -0.055 0.000 0.782 183 S N -0.867 114.801 115.700 -0.053 0.000 2.419 183 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 183 S C 1.937 176.503 174.600 -0.057 0.000 1.016 183 S CA 0.795 58.962 58.200 -0.055 0.000 0.974 183 S CB -1.542 61.634 63.200 -0.041 0.000 0.786 183 S HN 0.061 nan 8.310 nan 0.000 0.492 184 I N 2.305 122.845 120.570 -0.049 0.000 2.118 184 I HA -0.244 3.926 4.170 -0.000 0.000 0.241 184 I C 3.112 179.193 176.117 -0.060 0.000 1.070 184 I CA 1.584 62.857 61.300 -0.045 0.000 1.327 184 I CB -0.807 37.172 38.000 -0.036 0.000 1.034 184 I HN 0.475 nan 8.210 nan 0.000 0.405 185 A N 0.456 123.231 122.820 -0.076 0.000 1.930 185 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 185 A C 2.502 179.995 177.584 -0.153 0.000 1.175 185 A CA 1.543 53.517 52.037 -0.105 0.000 0.627 185 A CB -0.685 18.251 19.000 -0.106 0.000 0.815 185 A HN 0.451 nan 8.150 nan 0.000 0.443 186 A N 0.131 122.862 122.820 -0.149 0.000 1.969 186 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 186 A C 1.962 179.452 177.584 -0.156 0.000 1.169 186 A CA 1.531 53.454 52.037 -0.190 0.000 0.635 186 A CB -0.531 18.369 19.000 -0.166 0.000 0.810 186 A HN 0.543 nan 8.150 nan 0.000 0.445 187 N N -0.104 118.536 118.700 -0.100 0.000 2.106 187 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 187 N C 1.655 177.128 175.510 -0.061 0.000 1.029 187 N CA 1.235 54.247 53.050 -0.063 0.000 0.848 187 N CB -0.342 38.123 38.487 -0.037 0.000 1.007 187 N HN 0.421 nan 8.380 nan 0.000 0.423 188 E N 1.281 121.440 120.200 -0.068 0.000 2.086 188 E HA -0.171 4.179 4.350 -0.000 0.000 0.200 188 E C 2.191 178.748 176.600 -0.071 0.000 1.012 188 E CA 0.693 57.066 56.400 -0.046 0.000 0.812 188 E CB -0.352 29.322 29.700 -0.044 0.000 0.743 188 E HN 0.407 nan 8.360 nan 0.000 0.453 189 I N 0.562 120.995 120.570 -0.229 0.000 2.118 189 I HA -0.321 3.849 4.170 -0.000 0.000 0.241 189 I C 2.532 178.554 176.117 -0.159 0.000 1.070 189 I CA 1.176 62.205 61.300 -0.452 0.000 1.327 189 I CB -0.379 37.176 38.000 -0.741 0.000 1.034 189 I HN 0.079 nan 8.210 nan 0.000 0.405 190 I N 0.145 120.656 120.570 -0.099 0.000 2.226 190 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 190 I C 2.719 178.865 176.117 0.049 0.000 1.100 190 I CA 1.237 62.551 61.300 0.023 0.000 1.374 190 I CB -0.351 37.677 38.000 0.047 0.000 1.057 190 I HN 0.114 nan 8.210 nan 0.000 0.413 191 R N 0.704 121.225 120.500 0.035 0.000 2.091 191 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 191 R C 2.399 178.738 176.300 0.066 0.000 1.136 191 R CA 1.700 57.829 56.100 0.049 0.000 0.959 191 R CB -0.459 29.862 30.300 0.035 0.000 0.856 191 R HN 0.231 nan 8.270 nan 0.000 0.437 192 S N -0.299 115.464 115.700 0.105 0.000 2.447 192 S HA -0.057 4.413 4.470 -0.000 0.000 0.233 192 S C 1.434 176.102 174.600 0.115 0.000 1.006 192 S CA 0.935 59.231 58.200 0.160 0.000 0.957 192 S CB -0.017 63.407 63.200 0.373 0.000 0.773 192 S HN 0.225 nan 8.310 nan 0.000 0.507 193 M N 1.009 120.642 119.600 0.055 0.000 2.556 193 M HA 0.204 4.684 4.480 -0.000 0.000 0.245 193 M C 0.698 176.943 176.300 -0.092 0.000 1.128 193 M CA 0.435 55.654 55.300 -0.136 0.000 1.069 193 M CB -0.795 31.480 32.600 -0.541 0.000 1.469 193 M HN 0.172 nan 8.290 nan 0.000 0.494 194 K N 0.000 120.414 120.400 0.023 0.000 2.780 194 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 194 K CA 0.000 56.338 56.287 0.085 0.000 0.838 194 K CB 0.000 32.547 32.500 0.078 0.000 1.064 194 K HN 0.000 nan 8.250 nan 0.000 0.543