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 3mk3_1_b DATA FIRST_RESID 1 DATA SEQUENCE MNIIKANVAA PDARVAITIA RFNQFINDSL LDGAVDALTR IGQVKDDNIT DATA SEQUENCE VVWVPGAYEL PLATEALAKS GKYDAVVALG TVIRGGTAHF EYVAGGASNG DATA SEQUENCE LASVAQDSGV PVAFGVLTTE SIEQAIERAG TKAGNKGAEA ALTALEMINV DATA SEQUENCE LKAI 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 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 N N 5.002 123.701 118.700 -0.001 0.000 2.509 2 N HA 0.816 5.556 4.740 -0.000 0.000 0.287 2 N C -1.303 174.206 175.510 -0.001 0.000 1.121 2 N CA -0.696 52.353 53.050 -0.001 0.000 0.977 2 N CB 1.605 40.091 38.487 -0.001 0.000 1.167 2 N HN 0.632 nan 8.380 nan 0.000 0.476 3 I N 0.878 121.447 120.570 -0.001 0.000 2.730 3 I HA 0.362 4.532 4.170 -0.000 0.000 0.298 3 I C -0.715 175.402 176.117 -0.000 0.000 1.089 3 I CA -1.013 60.287 61.300 -0.001 0.000 1.041 3 I CB 2.200 40.200 38.000 -0.000 0.000 1.235 3 I HN 0.511 nan 8.210 nan 0.000 0.423 4 I N 5.177 125.746 120.570 -0.000 0.000 2.382 4 I HA 0.346 4.516 4.170 -0.000 0.000 0.285 4 I C -0.627 175.490 176.117 0.000 0.000 1.007 4 I CA -0.674 60.626 61.300 -0.000 0.000 1.142 4 I CB 1.104 39.104 38.000 -0.000 0.000 1.289 4 I HN 0.373 nan 8.210 nan 0.000 0.453 5 K N 5.590 125.990 120.400 0.000 0.000 2.274 5 K HA 0.768 5.087 4.320 -0.000 0.000 0.262 5 K C -0.516 176.084 176.600 0.001 0.000 0.961 5 K CA -0.539 55.749 56.287 0.001 0.000 0.833 5 K CB 2.832 35.332 32.500 0.001 0.000 1.102 5 K HN 0.631 nan 8.250 nan 0.000 0.436 6 A N 2.789 125.610 122.820 0.001 0.000 2.269 6 A HA 0.352 4.672 4.320 -0.000 0.000 0.319 6 A C -0.397 177.188 177.584 0.001 0.000 1.110 6 A CA -0.707 51.331 52.037 0.001 0.000 0.847 6 A CB 0.684 19.685 19.000 0.002 0.000 1.161 6 A HN 0.875 nan 8.150 nan 0.000 0.497 7 N N -0.541 118.160 118.700 0.002 0.000 2.404 7 N HA 0.361 5.101 4.740 -0.000 0.000 0.297 7 N C 0.695 176.206 175.510 0.002 0.000 1.163 7 N CA -0.078 52.973 53.050 0.001 0.000 0.864 7 N CB 1.914 40.402 38.487 0.001 0.000 1.247 7 N HN 0.484 nan 8.380 nan 0.000 0.510 8 V N -0.575 119.340 119.914 0.001 0.000 3.235 8 V HA 0.348 4.468 4.120 -0.000 0.000 0.259 8 V C 0.904 176.999 176.094 0.001 0.000 1.133 8 V CA 0.214 62.514 62.300 0.001 0.000 1.128 8 V CB -0.774 31.049 31.823 -0.000 0.000 0.757 8 V HN 0.589 nan 8.190 nan 0.000 0.469 9 A N 0.692 123.513 122.820 0.001 0.000 2.450 9 A HA 0.773 5.093 4.320 -0.000 0.000 0.255 9 A C 0.415 178.000 177.584 0.003 0.000 1.096 9 A CA 0.481 52.519 52.037 0.002 0.000 0.778 9 A CB 0.018 19.019 19.000 0.001 0.000 1.031 9 A HN 1.774 nan 8.150 nan 0.000 0.494 10 A N 4.569 127.391 122.820 0.004 0.000 2.770 10 A HA 0.572 4.892 4.320 -0.000 0.000 0.295 10 A C -2.152 175.436 177.584 0.006 0.000 1.256 10 A CA -0.460 51.580 52.037 0.005 0.000 0.870 10 A CB 0.584 19.588 19.000 0.006 0.000 1.451 10 A HN 0.509 nan 8.150 nan 0.000 0.505 11 P HA -0.030 nan 4.420 nan 0.000 0.218 11 P C 0.273 177.577 177.300 0.007 0.000 1.152 11 P CA 1.080 64.183 63.100 0.006 0.000 0.826 11 P CB 0.251 31.954 31.700 0.004 0.000 0.790 12 D N 0.103 120.507 120.400 0.006 0.000 2.332 12 D HA 0.174 4.814 4.640 -0.000 0.000 0.244 12 D C 0.789 177.094 176.300 0.008 0.000 1.136 12 D CA 0.260 54.263 54.000 0.005 0.000 0.884 12 D CB -0.181 40.620 40.800 0.002 0.000 0.906 12 D HN 0.171 nan 8.370 nan 0.000 0.520 13 A N 0.221 123.049 122.820 0.014 0.000 2.293 13 A HA 0.747 5.067 4.320 -0.000 0.000 0.302 13 A C 0.558 178.163 177.584 0.035 0.000 1.119 13 A CA -0.534 51.516 52.037 0.022 0.000 0.823 13 A CB 0.687 19.701 19.000 0.024 0.000 1.097 13 A HN 0.198 nan 8.150 nan 0.000 0.491 14 R N 0.822 121.355 120.500 0.054 0.000 2.393 14 R HA 0.645 4.985 4.340 -0.000 0.000 0.315 14 R C -1.255 175.161 176.300 0.193 0.000 0.952 14 R CA -0.427 55.734 56.100 0.102 0.000 0.842 14 R CB 0.802 31.134 30.300 0.054 0.000 1.163 14 R HN 0.958 nan 8.270 nan 0.000 0.450 15 V N 1.139 121.151 119.914 0.164 0.000 2.628 15 V HA 0.880 5.000 4.120 -0.000 0.000 0.306 15 V C 0.126 176.200 176.094 -0.033 0.000 1.045 15 V CA -0.951 61.400 62.300 0.085 0.000 0.905 15 V CB 1.968 33.800 31.823 0.015 0.000 0.997 15 V HN 1.126 nan 8.190 nan 0.000 0.436 16 A N 5.294 127.958 122.820 -0.259 0.000 2.318 16 A HA 0.874 5.194 4.320 -0.000 0.000 0.324 16 A C -0.774 176.628 177.584 -0.304 0.000 1.170 16 A CA -0.495 51.244 52.037 -0.497 0.000 0.810 16 A CB 0.612 18.955 19.000 -1.095 0.000 1.198 16 A HN 0.754 nan 8.150 nan 0.000 0.484 17 I N 2.373 122.786 120.570 -0.263 0.000 2.354 17 I HA 0.374 4.544 4.170 -0.000 0.000 0.292 17 I C 0.186 176.137 176.117 -0.277 0.000 0.989 17 I CA -0.330 60.826 61.300 -0.240 0.000 1.188 17 I CB 2.248 40.112 38.000 -0.227 0.000 1.342 17 I HN 0.718 nan 8.210 nan 0.000 0.457 18 T N 4.928 119.331 114.554 -0.252 0.000 2.770 18 T HA 0.666 5.015 4.350 -0.000 0.000 0.283 18 T C -0.418 174.117 174.700 -0.276 0.000 0.988 18 T CA -0.597 61.356 62.100 -0.244 0.000 0.957 18 T CB 1.346 70.113 68.868 -0.168 0.000 0.930 18 T HN 0.295 nan 8.240 nan 0.000 0.443 19 I N 2.314 122.660 120.570 -0.374 0.000 2.509 19 I HA 0.573 4.743 4.170 -0.000 0.000 0.293 19 I C 0.316 176.350 176.117 -0.139 0.000 1.020 19 I CA -1.367 59.702 61.300 -0.385 0.000 1.088 19 I CB 1.985 39.479 38.000 -0.844 0.000 1.267 19 I HN 0.887 nan 8.210 nan 0.000 0.430 20 A N 6.146 128.959 122.820 -0.012 0.000 2.328 20 A HA 0.328 4.648 4.320 -0.000 0.000 0.284 20 A C 1.177 178.949 177.584 0.313 0.000 1.160 20 A CA -0.531 51.596 52.037 0.150 0.000 0.818 20 A CB 0.333 19.405 19.000 0.119 0.000 1.087 20 A HN 0.923 nan 8.150 nan 0.000 0.504 21 R N 2.461 123.216 120.500 0.426 0.000 2.153 21 R HA 0.018 4.358 4.340 -0.000 0.000 0.218 21 R C 0.076 176.595 176.300 0.365 0.000 1.072 21 R CA 0.175 56.543 56.100 0.447 0.000 0.990 21 R CB -0.155 30.308 30.300 0.271 0.000 0.889 21 R HN 0.464 nan 8.270 nan 0.000 0.452 22 F N 3.853 123.895 119.950 0.153 0.000 2.602 22 F HA 0.053 4.580 4.527 -0.000 0.000 0.385 22 F C 0.085 175.962 175.800 0.129 0.000 1.063 22 F CA 0.039 58.112 58.000 0.120 0.000 1.233 22 F CB -0.116 38.950 39.000 0.110 0.000 1.067 22 F HN 0.290 nan 8.300 nan 0.000 0.564 23 N N 2.612 121.654 118.700 0.571 0.000 2.937 23 N HA -0.263 4.477 4.740 -0.000 0.000 0.248 23 N C 1.393 177.060 175.510 0.262 0.000 1.069 23 N CA 1.178 54.382 53.050 0.257 0.000 0.822 23 N CB -1.316 37.174 38.487 0.005 0.000 1.122 23 N HN 0.850 nan 8.380 nan 0.000 0.554 24 Q N -0.734 119.244 119.800 0.297 0.000 2.234 24 Q HA -0.142 4.198 4.340 -0.000 0.000 0.206 24 Q C 1.794 177.931 176.000 0.228 0.000 0.980 24 Q CA 1.463 57.430 55.803 0.273 0.000 0.869 24 Q CB -0.513 28.374 28.738 0.248 0.000 0.912 24 Q HN 0.462 nan 8.270 nan 0.000 0.436 25 F N 1.002 121.017 119.950 0.108 0.000 2.147 25 F HA -0.221 4.308 4.527 0.003 0.000 0.301 25 F C 1.600 177.439 175.800 0.065 0.000 1.084 25 F CA 1.686 59.731 58.000 0.076 0.000 1.268 25 F CB 0.024 39.063 39.000 0.065 0.000 1.009 25 F HN 0.110 nan 8.300 nan 0.000 0.486 26 I N -0.575 120.165 120.570 0.283 0.000 2.556 26 I HA -0.187 3.982 4.170 -0.000 0.000 0.251 26 I C 1.880 178.039 176.117 0.070 0.000 1.105 26 I CA 0.467 61.866 61.300 0.164 0.000 1.436 26 I CB -0.466 37.640 38.000 0.176 0.000 1.139 26 I HN -0.015 nan 8.210 nan 0.000 0.438 27 N N 1.127 119.886 118.700 0.098 0.000 2.272 27 N HA -0.202 4.538 4.740 -0.000 0.000 0.185 27 N C 1.278 176.826 175.510 0.063 0.000 1.014 27 N CA 1.273 54.363 53.050 0.067 0.000 0.870 27 N CB -0.456 38.096 38.487 0.109 0.000 0.975 27 N HN 0.333 nan 8.380 nan 0.000 0.433 28 D N 0.065 120.521 120.400 0.093 0.000 2.104 28 D HA -0.103 4.537 4.640 -0.000 0.000 0.194 28 D C 1.863 178.167 176.300 0.007 0.000 0.994 28 D CA 0.921 54.970 54.000 0.082 0.000 0.830 28 D CB -0.363 40.455 40.800 0.031 0.000 0.959 28 D HN 0.112 nan 8.370 nan 0.000 0.452 29 S N -0.341 115.338 115.700 -0.036 0.000 2.402 29 S HA -0.101 4.369 4.470 -0.000 0.000 0.229 29 S C 1.901 176.483 174.600 -0.031 0.000 1.021 29 S CA 0.240 58.415 58.200 -0.042 0.000 0.974 29 S CB -0.194 62.972 63.200 -0.056 0.000 0.800 29 S HN 0.034 nan 8.310 nan 0.000 0.484 30 L N 1.319 122.525 121.223 -0.029 0.000 2.042 30 L HA -0.039 4.301 4.340 -0.000 0.000 0.210 30 L C 2.180 179.012 176.870 -0.064 0.000 1.076 30 L CA 1.443 56.256 54.840 -0.046 0.000 0.749 30 L CB -0.999 41.028 42.059 -0.054 0.000 0.893 30 L HN 0.365 nan 8.230 nan 0.000 0.432 31 L N -0.484 120.699 121.223 -0.067 0.000 1.948 31 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 31 L C 2.178 179.018 176.870 -0.051 0.000 1.074 31 L CA 1.877 56.666 54.840 -0.084 0.000 0.753 31 L CB -1.230 40.778 42.059 -0.086 0.000 0.888 31 L HN 0.292 nan 8.230 nan 0.000 0.432 32 D N -0.134 120.252 120.400 -0.025 0.000 2.242 32 D HA -0.251 4.389 4.640 -0.000 0.000 0.190 32 D C 2.039 178.325 176.300 -0.024 0.000 1.012 32 D CA 1.704 55.694 54.000 -0.018 0.000 0.875 32 D CB -0.877 39.914 40.800 -0.015 0.000 0.922 32 D HN 0.566 nan 8.370 nan 0.000 0.448 33 G N 0.658 109.441 108.800 -0.029 0.000 2.480 33 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 33 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 33 G C 1.758 176.640 174.900 -0.031 0.000 1.200 33 G CA 2.013 47.097 45.100 -0.027 0.000 0.782 33 G HN 0.471 nan 8.290 nan 0.000 0.554 34 A N 0.110 122.904 122.820 -0.044 0.000 1.865 34 A HA -0.014 4.305 4.320 -0.000 0.000 0.217 34 A C 2.664 180.222 177.584 -0.043 0.000 1.191 34 A CA 2.510 54.517 52.037 -0.050 0.000 0.623 34 A CB -0.894 18.061 19.000 -0.075 0.000 0.826 34 A HN 0.417 nan 8.150 nan 0.000 0.444 35 V N 0.675 120.563 119.914 -0.043 0.000 2.252 35 V HA -0.337 3.783 4.120 -0.000 0.000 0.249 35 V C 2.329 178.411 176.094 -0.020 0.000 1.056 35 V CA 2.686 64.967 62.300 -0.032 0.000 1.022 35 V CB -1.217 30.591 31.823 -0.024 0.000 0.641 35 V HN 0.778 nan 8.190 nan 0.000 0.445 36 D N 0.399 120.789 120.400 -0.017 0.000 2.092 36 D HA -0.198 4.442 4.640 -0.000 0.000 0.193 36 D C 2.087 178.380 176.300 -0.012 0.000 0.994 36 D CA 1.755 55.748 54.000 -0.012 0.000 0.828 36 D CB -0.255 40.539 40.800 -0.011 0.000 0.963 36 D HN 0.392 nan 8.370 nan 0.000 0.450 37 A N 0.496 123.307 122.820 -0.015 0.000 1.859 37 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 37 A C 2.440 180.017 177.584 -0.012 0.000 1.209 37 A CA 1.901 53.929 52.037 -0.013 0.000 0.639 37 A CB -1.298 17.692 19.000 -0.017 0.000 0.835 37 A HN 0.418 nan 8.150 nan 0.000 0.450 38 L N -0.630 120.584 121.223 -0.015 0.000 1.976 38 L HA -0.305 4.035 4.340 -0.000 0.000 0.223 38 L C 3.133 179.999 176.870 -0.006 0.000 1.081 38 L CA 2.604 57.437 54.840 -0.012 0.000 0.784 38 L CB -1.269 40.780 42.059 -0.016 0.000 0.896 38 L HN 0.776 nan 8.230 nan 0.000 0.438 39 T N -1.946 112.605 114.554 -0.005 0.000 2.590 39 T HA -0.286 4.064 4.350 -0.000 0.000 0.257 39 T C 1.938 176.637 174.700 -0.001 0.000 1.080 39 T CA 1.308 63.407 62.100 -0.001 0.000 1.180 39 T CB -0.544 68.324 68.868 -0.000 0.000 0.865 39 T HN 0.266 nan 8.240 nan 0.000 0.403 40 R N 0.393 120.892 120.500 -0.002 0.000 2.103 40 R HA -0.082 4.258 4.340 -0.000 0.000 0.242 40 R C 2.283 178.582 176.300 -0.002 0.000 1.142 40 R CA 1.798 57.897 56.100 -0.002 0.000 0.960 40 R CB -0.291 30.008 30.300 -0.002 0.000 0.858 40 R HN 0.476 nan 8.270 nan 0.000 0.439 41 I N -0.762 119.807 120.570 -0.003 0.000 2.685 41 I HA 0.061 4.231 4.170 -0.000 0.000 0.251 41 I C 2.216 178.332 176.117 -0.001 0.000 1.102 41 I CA 1.297 62.595 61.300 -0.002 0.000 1.442 41 I CB -1.157 36.841 38.000 -0.003 0.000 1.194 41 I HN 0.356 nan 8.210 nan 0.000 0.448 42 G N -0.345 108.454 108.800 -0.002 0.000 2.985 42 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.209 42 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.209 42 G C 0.792 175.693 174.900 0.002 0.000 1.165 42 G CA 0.076 45.176 45.100 -0.000 0.000 0.776 42 G HN 0.356 nan 8.290 nan 0.000 0.541 43 Q N -1.439 118.362 119.800 0.001 0.000 2.481 43 Q HA -0.167 4.173 4.340 -0.000 0.000 0.258 43 Q C 0.383 176.386 176.000 0.004 0.000 0.961 43 Q CA 0.374 56.179 55.803 0.003 0.000 1.121 43 Q CB -2.169 26.570 28.738 0.003 0.000 1.503 43 Q HN 0.275 nan 8.270 nan 0.000 0.544 44 V N 1.316 121.233 119.914 0.005 0.000 2.521 44 V HA 0.091 4.211 4.120 -0.000 0.000 0.286 44 V C 0.871 176.971 176.094 0.009 0.000 1.034 44 V CA -0.148 62.157 62.300 0.008 0.000 1.045 44 V CB 1.199 33.028 31.823 0.009 0.000 0.974 44 V HN 0.035 nan 8.190 nan 0.000 0.480 45 K N 4.726 125.133 120.400 0.011 0.000 2.379 45 K HA 0.062 4.382 4.320 -0.000 0.000 0.284 45 K C 1.014 177.623 176.600 0.016 0.000 1.044 45 K CA -0.120 56.174 56.287 0.012 0.000 0.974 45 K CB 0.689 33.195 32.500 0.011 0.000 0.962 45 K HN 0.845 nan 8.250 nan 0.000 0.474 46 D N 1.948 122.356 120.400 0.014 0.000 2.358 46 D HA -0.118 4.522 4.640 -0.000 0.000 0.241 46 D C -0.004 176.310 176.300 0.023 0.000 1.094 46 D CA 0.223 54.233 54.000 0.017 0.000 0.907 46 D CB -0.005 40.803 40.800 0.013 0.000 0.893 46 D HN 0.562 nan 8.370 nan 0.000 0.528 47 D N -1.213 119.201 120.400 0.025 0.000 2.398 47 D HA 0.003 4.642 4.640 -0.000 0.000 0.210 47 D C 0.960 177.284 176.300 0.040 0.000 1.094 47 D CA -0.366 53.652 54.000 0.030 0.000 0.839 47 D CB -0.042 40.771 40.800 0.023 0.000 0.963 47 D HN -0.117 nan 8.370 nan 0.000 0.506 48 N N 0.333 119.058 118.700 0.042 0.000 2.280 48 N HA 0.170 4.910 4.740 -0.000 0.000 0.192 48 N C -0.131 175.434 175.510 0.092 0.000 1.109 48 N CA 0.044 53.130 53.050 0.061 0.000 0.855 48 N CB 1.191 39.705 38.487 0.044 0.000 0.974 48 N HN 0.332 nan 8.380 nan 0.000 0.482 49 I N 1.454 122.061 120.570 0.061 0.000 2.315 49 I HA 0.093 4.263 4.170 -0.000 0.000 0.291 49 I C 0.337 176.481 176.117 0.044 0.000 1.006 49 I CA -0.259 61.065 61.300 0.040 0.000 1.265 49 I CB 1.296 39.302 38.000 0.009 0.000 1.387 49 I HN -0.110 nan 8.210 nan 0.000 0.475 50 T N 4.223 118.791 114.554 0.024 0.000 2.841 50 T HA 0.657 5.007 4.350 -0.000 0.000 0.283 50 T C -0.801 173.839 174.700 -0.100 0.000 1.000 50 T CA -0.646 61.458 62.100 0.006 0.000 0.977 50 T CB 1.762 70.693 68.868 0.104 0.000 0.979 50 T HN 0.181 nan 8.240 nan 0.000 0.446 51 V N 4.201 124.069 119.914 -0.076 0.000 2.409 51 V HA 0.547 4.667 4.120 -0.000 0.000 0.291 51 V C -0.467 175.542 176.094 -0.141 0.000 1.020 51 V CA -0.702 61.502 62.300 -0.159 0.000 0.848 51 V CB 1.734 33.469 31.823 -0.148 0.000 0.990 51 V HN 0.904 nan 8.190 nan 0.000 0.430 52 V N 4.459 124.243 119.914 -0.216 0.000 2.326 52 V HA 0.367 4.487 4.120 -0.000 0.000 0.281 52 V C -0.809 175.200 176.094 -0.142 0.000 1.015 52 V CA -0.801 61.436 62.300 -0.104 0.000 0.823 52 V CB 1.248 33.020 31.823 -0.084 0.000 1.009 52 V HN 0.896 nan 8.190 nan 0.000 0.436 53 W N 5.181 126.474 121.300 -0.012 0.000 2.419 53 W HA 0.513 5.172 4.660 -0.002 0.000 0.312 53 W C 0.333 176.857 176.519 0.008 0.000 1.323 53 W CA -0.431 56.914 57.345 0.001 0.000 1.293 53 W CB 0.902 30.367 29.460 0.008 0.000 1.324 53 W HN 0.524 nan 8.180 nan 0.000 0.512 54 V N 3.199 123.227 119.914 0.190 0.000 2.834 54 V HA 0.511 4.631 4.120 -0.000 0.000 0.313 54 V C -1.457 174.754 176.094 0.195 0.000 1.060 54 V CA -2.292 60.099 62.300 0.152 0.000 0.989 54 V CB 1.565 33.438 31.823 0.083 0.000 1.041 54 V HN 0.301 nan 8.190 nan 0.000 0.459 55 P HA 0.061 nan 4.420 nan 0.000 0.210 55 P C 0.743 178.179 177.300 0.226 0.000 1.191 55 P CA 1.595 64.795 63.100 0.168 0.000 0.917 55 P CB -0.026 31.746 31.700 0.119 0.000 0.778 56 G N -1.818 107.119 108.800 0.228 0.000 2.491 56 G HA2 0.440 4.400 3.960 -0.000 0.000 0.327 56 G HA3 0.440 4.400 3.960 -0.000 0.000 0.327 56 G C 0.982 176.010 174.900 0.213 0.000 1.189 56 G CA 0.134 45.409 45.100 0.292 0.000 0.956 56 G HN 0.208 nan 8.290 nan 0.000 0.491 57 A N -0.430 122.501 122.820 0.184 0.000 2.014 57 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 57 A C 1.884 179.540 177.584 0.120 0.000 1.163 57 A CA 1.311 53.405 52.037 0.095 0.000 0.652 57 A CB -0.593 18.426 19.000 0.033 0.000 0.808 57 A HN 0.746 nan 8.150 nan 0.000 0.449 58 Y N 1.458 121.783 120.300 0.041 0.000 2.403 58 Y HA -0.163 4.387 4.550 -0.000 0.000 0.291 58 Y C 1.923 177.844 175.900 0.034 0.000 1.143 58 Y CA 1.796 59.915 58.100 0.030 0.000 1.257 58 Y CB 0.137 38.626 38.460 0.049 0.000 0.984 58 Y HN 0.430 nan 8.280 nan 0.000 0.550 59 E N -0.115 120.116 120.200 0.051 0.000 2.299 59 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 59 E C 2.351 178.915 176.600 -0.060 0.000 0.998 59 E CA 0.472 56.857 56.400 -0.025 0.000 0.851 59 E CB -0.575 29.163 29.700 0.063 0.000 0.795 59 E HN 0.506 nan 8.360 nan 0.000 0.492 60 L N 1.069 122.266 121.223 -0.043 0.000 2.054 60 L HA -0.232 4.108 4.340 -0.000 0.000 0.220 60 L C -0.424 176.404 176.870 -0.070 0.000 1.081 60 L CA 2.076 56.881 54.840 -0.057 0.000 0.780 60 L CB -2.008 40.015 42.059 -0.059 0.000 0.893 60 L HN 0.146 nan 8.230 nan 0.000 0.438 61 P HA -0.224 nan 4.420 nan 0.000 0.210 61 P C 2.010 179.267 177.300 -0.073 0.000 1.189 61 P CA 1.304 64.355 63.100 -0.081 0.000 0.920 61 P CB -0.039 31.591 31.700 -0.117 0.000 0.782 62 L N -0.988 120.181 121.223 -0.090 0.000 2.010 62 L HA -0.337 4.002 4.340 -0.000 0.000 0.219 62 L C 2.244 179.093 176.870 -0.037 0.000 1.077 62 L CA 2.469 57.274 54.840 -0.058 0.000 0.773 62 L CB -1.161 40.864 42.059 -0.057 0.000 0.892 62 L HN -0.020 nan 8.230 nan 0.000 0.436 63 A N -0.526 122.271 122.820 -0.038 0.000 1.873 63 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 63 A C 2.317 179.875 177.584 -0.043 0.000 1.193 63 A CA 2.919 54.938 52.037 -0.032 0.000 0.629 63 A CB -1.193 17.786 19.000 -0.034 0.000 0.826 63 A HN 0.639 nan 8.150 nan 0.000 0.447 64 T N -2.001 112.520 114.554 -0.055 0.000 2.867 64 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 64 T C 1.741 176.423 174.700 -0.030 0.000 1.057 64 T CA 1.657 63.721 62.100 -0.059 0.000 1.136 64 T CB -0.355 68.475 68.868 -0.062 0.000 0.874 64 T HN 0.637 nan 8.240 nan 0.000 0.466 65 E N 1.371 121.557 120.200 -0.023 0.000 2.038 65 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 65 E C 2.524 179.128 176.600 0.007 0.000 1.000 65 E CA 1.256 57.650 56.400 -0.009 0.000 0.803 65 E CB -0.647 29.044 29.700 -0.016 0.000 0.750 65 E HN 0.640 nan 8.360 nan 0.000 0.448 66 A N 1.437 124.262 122.820 0.008 0.000 1.884 66 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 66 A C 2.300 179.918 177.584 0.057 0.000 1.197 66 A CA 1.924 53.977 52.037 0.027 0.000 0.637 66 A CB -1.020 17.995 19.000 0.025 0.000 0.827 66 A HN 0.385 nan 8.150 nan 0.000 0.450 67 L N -1.247 120.008 121.223 0.053 0.000 2.079 67 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 67 L C 3.090 180.070 176.870 0.184 0.000 1.081 67 L CA 1.229 56.143 54.840 0.123 0.000 0.752 67 L CB -0.683 41.337 42.059 -0.065 0.000 0.896 67 L HN 0.502 nan 8.230 nan 0.000 0.433 68 A N -0.224 122.650 122.820 0.089 0.000 1.872 68 A HA -0.127 4.193 4.320 -0.000 0.000 0.214 68 A C 2.300 179.924 177.584 0.066 0.000 1.187 68 A CA 1.025 53.111 52.037 0.081 0.000 0.614 68 A CB -0.224 18.799 19.000 0.039 0.000 0.826 68 A HN 0.185 nan 8.150 nan 0.000 0.442 69 K N 0.416 120.844 120.400 0.047 0.000 2.152 69 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 69 K C 2.251 178.871 176.600 0.034 0.000 1.048 69 K CA 1.357 57.663 56.287 0.032 0.000 0.933 69 K CB -0.677 31.837 32.500 0.023 0.000 0.721 69 K HN 0.517 nan 8.250 nan 0.000 0.447 70 S N 0.114 115.847 115.700 0.054 0.000 2.402 70 S HA -0.164 4.306 4.470 -0.000 0.000 0.233 70 S C 1.660 176.260 174.600 -0.000 0.000 1.030 70 S CA 2.058 60.281 58.200 0.039 0.000 1.003 70 S CB -0.437 62.816 63.200 0.088 0.000 0.813 70 S HN 0.555 nan 8.310 nan 0.000 0.477 71 G N 0.664 109.474 108.800 0.017 0.000 2.228 71 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.270 71 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.270 71 G C 0.850 175.700 174.900 -0.083 0.000 0.976 71 G CA 0.958 46.049 45.100 -0.014 0.000 0.636 71 G HN 0.625 nan 8.290 nan 0.000 0.542 72 K N -1.013 119.271 120.400 -0.193 0.000 2.283 72 K HA 0.121 4.441 4.320 -0.000 0.000 0.202 72 K C 0.392 176.629 176.600 -0.604 0.000 1.048 72 K CA 0.886 56.892 56.287 -0.469 0.000 0.948 72 K CB 0.021 32.054 32.500 -0.778 0.000 0.742 72 K HN 0.570 nan 8.250 nan 0.000 0.458 73 Y N -0.100 120.195 120.300 -0.008 0.000 2.509 73 Y HA 0.172 4.721 4.550 -0.001 0.000 0.341 73 Y C 0.748 176.642 175.900 -0.010 0.000 1.038 73 Y CA -1.170 56.924 58.100 -0.010 0.000 1.089 73 Y CB 1.270 39.722 38.460 -0.014 0.000 1.241 73 Y HN -0.145 nan 8.280 nan 0.000 0.468 74 D N 1.077 121.566 120.400 0.148 0.000 2.305 74 D HA 0.283 4.922 4.640 -0.000 0.000 0.206 74 D C 0.066 176.406 176.300 0.066 0.000 0.974 74 D CA 0.816 54.862 54.000 0.077 0.000 0.871 74 D CB 0.551 41.381 40.800 0.050 0.000 0.947 74 D HN 0.530 nan 8.370 nan 0.000 0.516 75 A N -0.051 122.815 122.820 0.078 0.000 2.590 75 A HA 0.461 4.781 4.320 -0.000 0.000 0.294 75 A C -1.540 176.041 177.584 -0.004 0.000 1.046 75 A CA -0.612 51.444 52.037 0.032 0.000 0.684 75 A CB 1.264 20.273 19.000 0.016 0.000 1.279 75 A HN -0.111 nan 8.150 nan 0.000 0.415 76 V N 1.238 121.131 119.914 -0.035 0.000 2.448 76 V HA 0.541 4.661 4.120 -0.000 0.000 0.295 76 V C -0.309 175.738 176.094 -0.078 0.000 1.025 76 V CA -0.652 61.593 62.300 -0.092 0.000 0.859 76 V CB 1.619 33.379 31.823 -0.104 0.000 0.988 76 V HN 0.759 nan 8.190 nan 0.000 0.431 77 V N 4.104 123.955 119.914 -0.105 0.000 2.383 77 V HA 0.663 4.783 4.120 -0.000 0.000 0.275 77 V C 0.558 176.572 176.094 -0.133 0.000 1.036 77 V CA -0.388 61.852 62.300 -0.100 0.000 0.889 77 V CB 1.467 33.230 31.823 -0.100 0.000 0.985 77 V HN 0.981 nan 8.190 nan 0.000 0.459 78 A N 6.603 129.348 122.820 -0.126 0.000 2.253 78 A HA 0.776 5.096 4.320 -0.000 0.000 0.316 78 A C -0.910 176.549 177.584 -0.209 0.000 1.327 78 A CA -0.372 51.570 52.037 -0.159 0.000 0.917 78 A CB 0.233 19.157 19.000 -0.127 0.000 1.162 78 A HN 0.609 nan 8.150 nan 0.000 0.535 79 L N 2.389 123.487 121.223 -0.209 0.000 2.322 79 L HA 0.860 5.200 4.340 -0.000 0.000 0.281 79 L C 0.579 177.339 176.870 -0.182 0.000 1.014 79 L CA 0.164 54.880 54.840 -0.208 0.000 0.815 79 L CB 1.468 43.404 42.059 -0.204 0.000 1.247 79 L HN 0.941 nan 8.230 nan 0.000 0.421 80 G N 1.076 109.771 108.800 -0.175 0.000 2.489 80 G HA2 0.521 4.481 3.960 -0.000 0.000 0.291 80 G HA3 0.521 4.481 3.960 -0.000 0.000 0.291 80 G C -1.572 173.261 174.900 -0.111 0.000 1.487 80 G CA -0.451 44.579 45.100 -0.117 0.000 0.795 80 G HN 0.353 nan 8.290 nan 0.000 0.513 81 T N -0.042 114.472 114.554 -0.067 0.000 2.841 81 T HA 0.612 4.962 4.350 -0.000 0.000 0.283 81 T C -0.776 173.879 174.700 -0.074 0.000 1.000 81 T CA -0.349 61.718 62.100 -0.056 0.000 0.977 81 T CB 1.759 70.615 68.868 -0.021 0.000 0.979 81 T HN 0.655 nan 8.240 nan 0.000 0.446 82 V N 5.112 125.010 119.914 -0.027 0.000 2.398 82 V HA 0.454 4.574 4.120 -0.000 0.000 0.282 82 V C -0.331 175.872 176.094 0.181 0.000 1.014 82 V CA -0.733 61.573 62.300 0.010 0.000 0.838 82 V CB 0.981 32.770 31.823 -0.056 0.000 1.018 82 V HN 0.787 nan 8.190 nan 0.000 0.432 83 I N 3.837 124.477 120.570 0.116 0.000 2.385 83 I HA 0.471 4.640 4.170 -0.000 0.000 0.294 83 I C 0.748 176.949 176.117 0.141 0.000 0.988 83 I CA -0.578 60.789 61.300 0.111 0.000 1.265 83 I CB 1.294 39.298 38.000 0.007 0.000 1.388 83 I HN 0.564 nan 8.210 nan 0.000 0.480 84 R N 4.023 124.437 120.500 -0.143 0.000 2.522 84 R HA 0.293 4.633 4.340 -0.000 0.000 0.284 84 R C 0.205 176.424 176.300 -0.135 0.000 1.032 84 R CA 0.221 56.069 56.100 -0.421 0.000 1.049 84 R CB 0.588 30.310 30.300 -0.964 0.000 0.956 84 R HN 0.883 nan 8.270 nan 0.000 0.422 85 G N 1.418 110.206 108.800 -0.021 0.000 2.990 85 G HA2 0.317 4.277 3.960 -0.000 0.000 0.208 85 G HA3 0.317 4.277 3.960 -0.000 0.000 0.208 85 G C 0.571 175.467 174.900 -0.007 0.000 1.334 85 G CA -0.269 44.836 45.100 0.008 0.000 1.024 85 G HN 0.675 nan 8.290 nan 0.000 0.574 86 G N -1.130 107.679 108.800 0.015 0.000 2.511 86 G HA2 0.267 4.227 3.960 -0.000 0.000 0.217 86 G HA3 0.267 4.227 3.960 -0.000 0.000 0.217 86 G C 0.966 175.883 174.900 0.029 0.000 1.133 86 G CA 1.710 46.816 45.100 0.010 0.000 0.792 86 G HN 0.958 nan 8.290 nan 0.000 0.539 87 T N -3.791 110.801 114.554 0.063 0.000 2.938 87 T HA 0.629 4.979 4.350 -0.000 0.000 0.285 87 T C 1.062 175.839 174.700 0.129 0.000 1.028 87 T CA 0.085 62.241 62.100 0.094 0.000 1.005 87 T CB 1.930 70.866 68.868 0.113 0.000 1.157 87 T HN 0.192 nan 8.240 nan 0.000 0.550 88 A N -0.554 122.348 122.820 0.138 0.000 2.276 88 A HA 0.091 4.410 4.320 -0.000 0.000 0.212 88 A C 1.821 179.479 177.584 0.124 0.000 1.230 88 A CA 0.292 52.388 52.037 0.098 0.000 0.844 88 A CB -1.454 17.572 19.000 0.045 0.000 0.860 88 A HN 1.045 nan 8.150 nan 0.000 0.486 89 H N -0.725 118.434 119.070 0.147 0.000 2.352 89 H HA -0.238 4.318 4.556 -0.000 0.000 0.299 89 H C 1.765 177.163 175.328 0.115 0.000 1.097 89 H CA 2.213 58.363 56.048 0.170 0.000 1.311 89 H CB -0.264 29.577 29.762 0.132 0.000 1.377 89 H HN 0.608 nan 8.280 nan 0.000 0.504 90 F N 1.932 121.889 119.950 0.011 0.000 2.111 90 F HA -0.283 4.243 4.527 -0.001 0.000 0.300 90 F C 2.438 178.147 175.800 -0.153 0.000 1.088 90 F CA 2.242 60.203 58.000 -0.066 0.000 1.243 90 F CB -0.328 38.653 39.000 -0.031 0.000 0.996 90 F HN 0.171 nan 8.300 nan 0.000 0.483 91 E N -0.560 119.512 120.200 -0.213 0.000 2.051 91 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 91 E C 1.952 178.252 176.600 -0.500 0.000 0.991 91 E CA 2.082 58.211 56.400 -0.451 0.000 0.799 91 E CB -0.496 28.849 29.700 -0.592 0.000 0.748 91 E HN 0.633 nan 8.360 nan 0.000 0.449 92 Y N -1.139 119.054 120.300 -0.178 0.000 2.365 92 Y HA -0.013 4.537 4.550 -0.000 0.000 0.293 92 Y C 2.105 177.905 175.900 -0.167 0.000 1.119 92 Y CA 0.391 58.400 58.100 -0.152 0.000 1.203 92 Y CB -0.471 37.904 38.460 -0.142 0.000 1.026 92 Y HN -0.074 nan 8.280 nan 0.000 0.549 93 V N 0.065 119.866 119.914 -0.188 0.000 2.229 93 V HA -0.297 3.822 4.120 -0.000 0.000 0.243 93 V C 2.564 178.623 176.094 -0.060 0.000 1.042 93 V CA 1.968 64.200 62.300 -0.113 0.000 1.000 93 V CB -1.411 30.270 31.823 -0.237 0.000 0.637 93 V HN 0.393 nan 8.190 nan 0.000 0.446 94 A N 0.315 122.978 122.820 -0.261 0.000 2.024 94 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 94 A C 2.293 179.819 177.584 -0.097 0.000 1.164 94 A CA 2.021 53.926 52.037 -0.220 0.000 0.643 94 A CB -1.117 17.579 19.000 -0.506 0.000 0.806 94 A HN 0.572 nan 8.150 nan 0.000 0.451 95 G N -0.559 108.174 108.800 -0.112 0.000 2.454 95 G HA2 0.110 4.070 3.960 -0.000 0.000 0.214 95 G HA3 0.110 4.070 3.960 -0.000 0.000 0.214 95 G C 1.513 176.430 174.900 0.028 0.000 1.217 95 G CA 0.923 45.998 45.100 -0.041 0.000 0.799 95 G HN 0.723 nan 8.290 nan 0.000 0.538 96 G N 0.532 109.393 108.800 0.100 0.000 2.586 96 G HA2 0.169 4.129 3.960 -0.000 0.000 0.215 96 G HA3 0.169 4.129 3.960 -0.000 0.000 0.215 96 G C 1.609 176.530 174.900 0.036 0.000 1.128 96 G CA 1.486 46.658 45.100 0.119 0.000 0.774 96 G HN 0.680 nan 8.290 nan 0.000 0.543 97 A N 0.246 123.103 122.820 0.062 0.000 1.920 97 A HA 0.246 4.566 4.320 -0.000 0.000 0.209 97 A C 2.524 180.194 177.584 0.143 0.000 1.229 97 A CA 1.546 53.622 52.037 0.065 0.000 0.671 97 A CB -0.673 18.378 19.000 0.084 0.000 0.886 97 A HN 0.370 nan 8.150 nan 0.000 0.461 98 S N 0.663 116.458 115.700 0.159 0.000 2.359 98 S HA -0.237 4.232 4.470 -0.000 0.000 0.224 98 S C 1.745 176.313 174.600 -0.052 0.000 1.035 98 S CA 2.120 60.337 58.200 0.028 0.000 1.018 98 S CB -0.656 62.415 63.200 -0.215 0.000 0.876 98 S HN 0.699 nan 8.310 nan 0.000 0.448 99 N N 0.384 119.061 118.700 -0.039 0.000 2.171 99 N HA 0.087 4.827 4.740 -0.000 0.000 0.184 99 N C 2.057 177.552 175.510 -0.025 0.000 1.021 99 N CA 0.744 53.769 53.050 -0.041 0.000 0.854 99 N CB -0.606 37.865 38.487 -0.028 0.000 0.994 99 N HN 0.495 nan 8.380 nan 0.000 0.426 100 G N 1.745 110.532 108.800 -0.021 0.000 2.514 100 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 100 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 100 G C 1.434 176.322 174.900 -0.020 0.000 1.198 100 G CA 0.685 45.762 45.100 -0.038 0.000 0.780 100 G HN 0.129 nan 8.290 nan 0.000 0.565 101 L N 0.672 121.902 121.223 0.012 0.000 2.017 101 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 101 L C 3.469 180.352 176.870 0.020 0.000 1.073 101 L CA 1.145 56.006 54.840 0.035 0.000 0.745 101 L CB -0.487 41.645 42.059 0.123 0.000 0.894 101 L HN 0.329 nan 8.230 nan 0.000 0.432 102 A N -1.016 121.805 122.820 0.001 0.000 1.908 102 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 102 A C 2.536 180.108 177.584 -0.020 0.000 1.181 102 A CA 2.149 54.172 52.037 -0.024 0.000 0.627 102 A CB -0.712 18.248 19.000 -0.067 0.000 0.818 102 A HN 0.388 nan 8.150 nan 0.000 0.445 103 S N -0.684 115.004 115.700 -0.020 0.000 2.348 103 S HA -0.141 4.329 4.470 -0.000 0.000 0.221 103 S C 1.944 176.537 174.600 -0.012 0.000 1.033 103 S CA 1.619 59.809 58.200 -0.017 0.000 1.010 103 S CB -0.605 62.584 63.200 -0.019 0.000 0.891 103 S HN 0.321 nan 8.310 nan 0.000 0.442 104 V N 2.450 122.358 119.914 -0.011 0.000 2.250 104 V HA -0.295 3.825 4.120 -0.000 0.000 0.250 104 V C 2.842 178.935 176.094 -0.002 0.000 1.060 104 V CA 2.182 64.477 62.300 -0.008 0.000 1.030 104 V CB -1.467 30.350 31.823 -0.010 0.000 0.643 104 V HN 0.645 nan 8.190 nan 0.000 0.445 105 A N -0.846 121.973 122.820 -0.001 0.000 1.883 105 A HA -0.346 3.974 4.320 -0.000 0.000 0.217 105 A C 2.268 179.852 177.584 -0.001 0.000 1.186 105 A CA 2.346 54.385 52.037 0.002 0.000 0.624 105 A CB -0.623 18.379 19.000 0.004 0.000 0.822 105 A HN 0.672 nan 8.150 nan 0.000 0.444 106 Q N -0.737 119.060 119.800 -0.005 0.000 2.170 106 Q HA -0.214 4.126 4.340 -0.000 0.000 0.203 106 Q C 1.007 177.004 176.000 -0.004 0.000 0.976 106 Q CA 1.838 57.637 55.803 -0.007 0.000 0.858 106 Q CB -0.106 28.625 28.738 -0.011 0.000 0.907 106 Q HN 0.626 nan 8.270 nan 0.000 0.433 107 D N -0.180 120.218 120.400 -0.004 0.000 2.162 107 D HA -0.085 4.555 4.640 -0.000 0.000 0.205 107 D C 1.991 178.292 176.300 0.001 0.000 0.964 107 D CA 1.503 55.502 54.000 -0.002 0.000 0.847 107 D CB -0.213 40.586 40.800 -0.003 0.000 0.988 107 D HN 0.341 nan 8.370 nan 0.000 0.480 108 S N -0.559 115.143 115.700 0.004 0.000 2.527 108 S HA 0.185 4.655 4.470 -0.000 0.000 0.222 108 S C 1.916 176.522 174.600 0.009 0.000 0.985 108 S CA 0.916 59.121 58.200 0.008 0.000 0.921 108 S CB 0.018 63.226 63.200 0.013 0.000 0.772 108 S HN 0.318 nan 8.310 nan 0.000 0.529 109 G N 0.615 109.419 108.800 0.006 0.000 2.196 109 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.268 109 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.268 109 G C 0.170 175.076 174.900 0.010 0.000 0.975 109 G CA 0.421 45.525 45.100 0.006 0.000 0.648 109 G HN 0.791 nan 8.290 nan 0.000 0.538 110 V N 2.052 121.975 119.914 0.015 0.000 2.614 110 V HA 0.391 4.511 4.120 -0.000 0.000 0.291 110 V C -1.457 174.646 176.094 0.015 0.000 1.049 110 V CA -1.296 61.016 62.300 0.020 0.000 1.038 110 V CB 1.233 33.075 31.823 0.031 0.000 0.980 110 V HN 0.118 nan 8.190 nan 0.000 0.481 111 P HA 0.208 nan 4.420 nan 0.000 0.271 111 P C -0.838 176.468 177.300 0.009 0.000 1.220 111 P CA 0.044 63.151 63.100 0.011 0.000 0.768 111 P CB 0.584 32.291 31.700 0.011 0.000 0.848 112 V N 3.113 123.035 119.914 0.013 0.000 2.448 112 V HA 0.607 4.727 4.120 -0.000 0.000 0.295 112 V C 0.244 176.360 176.094 0.036 0.000 1.025 112 V CA -0.924 61.385 62.300 0.015 0.000 0.859 112 V CB 1.535 33.370 31.823 0.020 0.000 0.988 112 V HN 0.593 nan 8.190 nan 0.000 0.431 113 A N 4.457 127.290 122.820 0.023 0.000 2.276 113 A HA 0.661 4.981 4.320 -0.000 0.000 0.300 113 A C -0.683 176.941 177.584 0.068 0.000 1.235 113 A CA -0.292 51.769 52.037 0.040 0.000 0.867 113 A CB 0.105 19.105 19.000 -0.001 0.000 1.137 113 A HN 0.797 nan 8.150 nan 0.000 0.527 114 F N 3.786 123.713 119.950 -0.037 0.000 2.567 114 F HA 0.479 5.006 4.527 0.000 0.000 0.352 114 F C 1.036 176.815 175.800 -0.035 0.000 1.229 114 F CA -0.326 57.651 58.000 -0.038 0.000 1.228 114 F CB 0.340 39.320 39.000 -0.033 0.000 1.568 114 F HN 0.508 nan 8.300 nan 0.000 0.634 115 G N 5.153 113.763 108.800 -0.316 0.000 4.198 115 G HA2 0.440 4.400 3.960 -0.000 0.000 0.282 115 G HA3 0.440 4.400 3.960 -0.000 0.000 0.282 115 G C -1.116 173.524 174.900 -0.433 0.000 1.262 115 G CA -0.294 44.639 45.100 -0.279 0.000 1.473 115 G HN 0.350 nan 8.290 nan 0.000 0.624 116 V N 1.692 121.119 119.914 -0.812 0.000 2.357 116 V HA 0.367 4.487 4.120 -0.000 0.000 0.284 116 V C 0.382 176.280 176.094 -0.328 0.000 1.018 116 V CA -0.967 60.940 62.300 -0.654 0.000 0.841 116 V CB 1.489 32.760 31.823 -0.921 0.000 0.991 116 V HN 0.286 nan 8.190 nan 0.000 0.437 117 L N 4.777 125.910 121.223 -0.150 0.000 2.416 117 L HA 0.408 4.747 4.340 -0.000 0.000 0.272 117 L C 0.484 177.372 176.870 0.029 0.000 1.161 117 L CA 0.228 55.051 54.840 -0.029 0.000 0.845 117 L CB 1.112 43.163 42.059 -0.012 0.000 1.119 117 L HN 0.830 nan 8.230 nan 0.000 0.464 118 T N -1.397 113.222 114.554 0.109 0.000 3.226 118 T HA 0.342 4.692 4.350 -0.000 0.000 0.378 118 T C -0.028 174.825 174.700 0.254 0.000 1.380 118 T CA -0.834 61.397 62.100 0.218 0.000 1.396 118 T CB 0.627 69.623 68.868 0.213 0.000 1.044 118 T HN 0.667 nan 8.240 nan 0.000 0.586 119 T N -0.848 113.821 114.554 0.192 0.000 2.922 119 T HA 0.569 4.919 4.350 -0.000 0.000 0.281 119 T C 0.573 175.247 174.700 -0.043 0.000 1.005 119 T CA -0.833 61.309 62.100 0.071 0.000 0.982 119 T CB 1.841 70.732 68.868 0.037 0.000 1.158 119 T HN 0.135 nan 8.240 nan 0.000 0.566 120 E N 0.261 120.406 120.200 -0.093 0.000 2.307 120 E HA 0.174 4.524 4.350 -0.000 0.000 0.195 120 E C 0.834 177.364 176.600 -0.115 0.000 0.975 120 E CA 0.369 56.666 56.400 -0.172 0.000 0.878 120 E CB 0.354 29.972 29.700 -0.137 0.000 0.845 120 E HN 0.769 nan 8.360 nan 0.000 0.488 121 S N -0.692 114.971 115.700 -0.062 0.000 2.618 121 S HA 0.384 4.854 4.470 -0.000 0.000 0.277 121 S C 0.747 175.334 174.600 -0.022 0.000 1.138 121 S CA -0.704 57.469 58.200 -0.044 0.000 0.844 121 S CB 1.002 64.180 63.200 -0.037 0.000 1.127 121 S HN -0.147 nan 8.310 nan 0.000 0.474 122 I N 1.138 121.694 120.570 -0.022 0.000 2.286 122 I HA -0.048 4.122 4.170 -0.000 0.000 0.248 122 I C 2.646 178.765 176.117 0.004 0.000 1.115 122 I CA 1.694 62.986 61.300 -0.013 0.000 1.392 122 I CB -0.892 37.086 38.000 -0.037 0.000 1.065 122 I HN 0.951 nan 8.210 nan 0.000 0.418 123 E N 1.263 121.461 120.200 -0.004 0.000 2.065 123 E HA -0.303 4.047 4.350 -0.000 0.000 0.201 123 E C 2.153 178.762 176.600 0.015 0.000 1.016 123 E CA 1.981 58.385 56.400 0.006 0.000 0.818 123 E CB -0.316 29.382 29.700 -0.003 0.000 0.749 123 E HN 0.575 nan 8.360 nan 0.000 0.453 124 Q N -0.407 119.398 119.800 0.008 0.000 2.084 124 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 124 Q C 2.285 178.300 176.000 0.024 0.000 0.978 124 Q CA 1.404 57.215 55.803 0.013 0.000 0.844 124 Q CB -0.276 28.466 28.738 0.006 0.000 0.898 124 Q HN 0.450 nan 8.270 nan 0.000 0.426 125 A N 1.396 124.233 122.820 0.029 0.000 1.883 125 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 125 A C 2.029 179.643 177.584 0.050 0.000 1.186 125 A CA 1.350 53.411 52.037 0.039 0.000 0.624 125 A CB -0.696 18.331 19.000 0.045 0.000 0.822 125 A HN 0.309 nan 8.150 nan 0.000 0.444 126 I N -0.017 120.592 120.570 0.064 0.000 2.335 126 I HA -0.254 3.916 4.170 -0.000 0.000 0.251 126 I C 2.169 178.315 176.117 0.049 0.000 1.129 126 I CA 1.700 63.047 61.300 0.078 0.000 1.402 126 I CB -1.621 36.435 38.000 0.093 0.000 1.069 126 I HN 0.481 nan 8.210 nan 0.000 0.424 127 E N 0.737 120.959 120.200 0.036 0.000 2.204 127 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 127 E C 1.967 178.580 176.600 0.022 0.000 0.989 127 E CA 0.779 57.195 56.400 0.026 0.000 0.824 127 E CB 0.020 29.732 29.700 0.021 0.000 0.756 127 E HN 0.486 nan 8.360 nan 0.000 0.477 128 R N -0.519 119.995 120.500 0.023 0.000 2.362 128 R HA 0.226 4.566 4.340 -0.000 0.000 0.227 128 R C 0.793 177.099 176.300 0.010 0.000 0.905 128 R CA 0.212 56.322 56.100 0.016 0.000 1.067 128 R CB 0.866 31.177 30.300 0.018 0.000 1.078 128 R HN -0.079 nan 8.270 nan 0.000 0.516 129 A N 0.638 123.467 122.820 0.016 0.000 2.684 129 A HA 0.456 4.776 4.320 -0.000 0.000 0.288 129 A C 0.742 178.328 177.584 0.003 0.000 1.337 129 A CA 0.188 52.231 52.037 0.009 0.000 0.946 129 A CB 0.005 19.019 19.000 0.023 0.000 1.093 129 A HN 0.297 nan 8.150 nan 0.000 0.543 130 G N -0.649 108.153 108.800 0.003 0.000 2.245 130 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.130 130 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.130 130 G C 0.236 175.139 174.900 0.005 0.000 1.040 130 G CA 0.565 45.664 45.100 -0.000 0.000 0.713 130 G HN 1.398 nan 8.290 nan 0.000 0.488 131 T N -3.280 111.280 114.554 0.010 0.000 2.442 131 T HA 0.516 4.866 4.350 -0.000 0.000 0.196 131 T C 1.556 176.262 174.700 0.011 0.000 0.744 131 T CA 0.645 62.752 62.100 0.012 0.000 1.320 131 T CB 0.408 69.288 68.868 0.019 0.000 1.899 131 T HN 0.062 nan 8.240 nan 0.000 0.464 132 K N 1.392 121.799 120.400 0.012 0.000 2.052 132 K HA -0.080 4.240 4.320 -0.000 0.000 0.215 132 K C 1.869 178.474 176.600 0.009 0.000 1.053 132 K CA 1.849 58.142 56.287 0.010 0.000 0.934 132 K CB -0.647 31.859 32.500 0.011 0.000 0.717 132 K HN 0.605 nan 8.250 nan 0.000 0.450 133 A N 1.088 123.915 122.820 0.011 0.000 2.579 133 A HA 0.405 4.725 4.320 -0.000 0.000 0.273 133 A C 0.730 178.319 177.584 0.009 0.000 1.363 133 A CA 0.379 52.422 52.037 0.011 0.000 0.953 133 A CB -0.732 18.276 19.000 0.013 0.000 1.034 133 A HN 0.452 nan 8.150 nan 0.000 0.536 134 G N 0.354 109.158 108.800 0.007 0.000 2.569 134 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.259 134 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.259 134 G C -0.220 174.681 174.900 0.001 0.000 1.263 134 G CA 0.050 45.152 45.100 0.003 0.000 0.928 134 G HN 0.831 nan 8.290 nan 0.000 0.572 135 N N 0.417 119.115 118.700 -0.003 0.000 2.609 135 N HA 0.261 5.001 4.740 -0.000 0.000 0.268 135 N C 1.103 176.604 175.510 -0.015 0.000 1.106 135 N CA -0.483 52.561 53.050 -0.009 0.000 0.823 135 N CB 1.147 39.626 38.487 -0.013 0.000 1.263 135 N HN 0.558 nan 8.380 nan 0.000 0.533 136 K N 1.082 121.473 120.400 -0.016 0.000 2.281 136 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 136 K C 1.482 178.057 176.600 -0.041 0.000 1.046 136 K CA 1.169 57.443 56.287 -0.022 0.000 0.938 136 K CB 0.079 32.563 32.500 -0.026 0.000 0.737 136 K HN 0.612 nan 8.250 nan 0.000 0.458 137 G N 1.159 109.931 108.800 -0.047 0.000 2.484 137 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.215 137 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.215 137 G C 1.609 176.480 174.900 -0.048 0.000 1.219 137 G CA 1.074 46.138 45.100 -0.060 0.000 0.791 137 G HN 0.362 nan 8.290 nan 0.000 0.550 138 A N 0.500 123.299 122.820 -0.035 0.000 1.978 138 A HA -0.076 4.244 4.320 -0.000 0.000 0.220 138 A C 2.177 179.748 177.584 -0.021 0.000 1.170 138 A CA 2.163 54.184 52.037 -0.027 0.000 0.636 138 A CB -0.449 18.540 19.000 -0.020 0.000 0.810 138 A HN 0.564 nan 8.150 nan 0.000 0.448 139 E N -0.180 120.009 120.200 -0.018 0.000 2.072 139 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 139 E C 2.102 178.697 176.600 -0.009 0.000 0.982 139 E CA 0.906 57.301 56.400 -0.009 0.000 0.803 139 E CB -0.256 29.442 29.700 -0.002 0.000 0.755 139 E HN 0.521 nan 8.360 nan 0.000 0.453 140 A N 1.290 124.099 122.820 -0.019 0.000 1.930 140 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 140 A C 2.398 179.968 177.584 -0.023 0.000 1.175 140 A CA 1.647 53.672 52.037 -0.020 0.000 0.627 140 A CB -0.725 18.246 19.000 -0.048 0.000 0.815 140 A HN 0.417 nan 8.150 nan 0.000 0.443 141 A N -0.555 122.245 122.820 -0.033 0.000 1.877 141 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 141 A C 2.028 179.601 177.584 -0.018 0.000 1.186 141 A CA 1.774 53.792 52.037 -0.032 0.000 0.620 141 A CB -0.553 18.425 19.000 -0.036 0.000 0.822 141 A HN 0.394 nan 8.150 nan 0.000 0.443 142 L N 0.393 121.608 121.223 -0.013 0.000 2.027 142 L HA -0.127 4.213 4.340 -0.000 0.000 0.206 142 L C 2.980 179.849 176.870 -0.002 0.000 1.074 142 L CA 2.565 57.402 54.840 -0.006 0.000 0.745 142 L CB -1.308 40.748 42.059 -0.005 0.000 0.898 142 L HN 0.657 nan 8.230 nan 0.000 0.433 143 T N -3.656 110.899 114.554 0.000 0.000 2.929 143 T HA -0.108 4.242 4.350 -0.000 0.000 0.271 143 T C 1.879 176.581 174.700 0.005 0.000 1.085 143 T CA 0.919 63.023 62.100 0.006 0.000 1.125 143 T CB -0.463 68.413 68.868 0.014 0.000 0.874 143 T HN 0.244 nan 8.240 nan 0.000 0.494 144 A N 2.030 124.850 122.820 -0.000 0.000 1.841 144 A HA 0.179 4.499 4.320 -0.000 0.000 0.214 144 A C 2.413 179.998 177.584 0.001 0.000 1.195 144 A CA 1.292 53.328 52.037 -0.002 0.000 0.611 144 A CB -0.941 18.052 19.000 -0.012 0.000 0.835 144 A HN 0.502 nan 8.150 nan 0.000 0.443 145 L N -0.746 120.476 121.223 -0.001 0.000 1.970 145 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 145 L C 2.723 179.595 176.870 0.003 0.000 1.071 145 L CA 2.098 56.939 54.840 0.002 0.000 0.751 145 L CB -0.709 41.350 42.059 0.000 0.000 0.889 145 L HN 0.610 nan 8.230 nan 0.000 0.432 146 E N -0.200 120.001 120.200 0.003 0.000 2.097 146 E HA -0.288 4.062 4.350 -0.000 0.000 0.196 146 E C 2.345 178.947 176.600 0.004 0.000 1.000 146 E CA 1.466 57.867 56.400 0.003 0.000 0.804 146 E CB 0.056 29.758 29.700 0.003 0.000 0.740 146 E HN 0.292 nan 8.360 nan 0.000 0.454 147 M N 0.375 119.978 119.600 0.005 0.000 2.117 147 M HA -0.156 4.324 4.480 -0.000 0.000 0.262 147 M C 2.330 178.634 176.300 0.006 0.000 1.065 147 M CA 1.228 56.531 55.300 0.006 0.000 1.114 147 M CB -0.823 31.782 32.600 0.007 0.000 1.361 147 M HN 0.252 nan 8.290 nan 0.000 0.408 148 I N 0.616 121.191 120.570 0.008 0.000 2.113 148 I HA -0.395 3.775 4.170 -0.000 0.000 0.242 148 I C 1.999 178.120 176.117 0.007 0.000 1.064 148 I CA 1.441 62.747 61.300 0.009 0.000 1.320 148 I CB -0.678 37.329 38.000 0.011 0.000 1.028 148 I HN 0.331 nan 8.210 nan 0.000 0.406 149 N N 0.422 119.125 118.700 0.005 0.000 2.142 149 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 149 N C 1.877 177.389 175.510 0.003 0.000 1.023 149 N CA 1.075 54.127 53.050 0.004 0.000 0.852 149 N CB -0.692 37.797 38.487 0.003 0.000 0.998 149 N HN 0.151 nan 8.380 nan 0.000 0.424 150 V N 1.585 121.501 119.914 0.003 0.000 2.324 150 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 150 V C 2.333 178.428 176.094 0.002 0.000 1.060 150 V CA 1.359 63.660 62.300 0.002 0.000 1.042 150 V CB -0.552 31.272 31.823 0.002 0.000 0.650 150 V HN 0.242 nan 8.190 nan 0.000 0.450 151 L N -0.419 120.806 121.223 0.003 0.000 2.007 151 L HA -0.175 4.165 4.340 -0.000 0.000 0.205 151 L C 2.602 179.473 176.870 0.003 0.000 1.073 151 L CA 2.001 56.843 54.840 0.003 0.000 0.744 151 L CB -0.686 41.375 42.059 0.004 0.000 0.898 151 L HN 0.261 nan 8.230 nan 0.000 0.435 152 K N 0.687 121.089 120.400 0.003 0.000 2.189 152 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 152 K C 1.374 177.975 176.600 0.001 0.000 1.046 152 K CA 1.568 57.857 56.287 0.003 0.000 0.928 152 K CB -0.131 32.371 32.500 0.003 0.000 0.720 152 K HN 0.328 nan 8.250 nan 0.000 0.458 153 A N 1.160 123.980 122.820 0.001 0.000 2.324 153 A HA 0.249 4.569 4.320 -0.000 0.000 0.240 153 A C 0.095 177.679 177.584 0.000 0.000 1.347 153 A CA -0.025 52.013 52.037 0.001 0.000 1.036 153 A CB -0.805 18.195 19.000 0.001 0.000 0.917 153 A HN 0.386 nan 8.150 nan 0.000 0.519 154 I N 0.000 120.570 120.570 0.000 0.000 2.984 154 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 154 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 154 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494