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 2rbp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCAAI DATA SEQUENCE NQVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.791 176.300 -0.848 0.000 1.140 1 M CA 0.000 54.732 55.300 -0.947 0.000 0.988 1 M CB 0.000 31.462 32.600 -1.896 0.000 1.302 2 N N 0.264 118.585 118.700 -0.632 0.000 2.902 2 N HA 0.589 5.328 4.740 -0.002 0.000 0.268 2 N C 0.161 175.538 175.510 -0.222 0.000 1.450 2 N CA -0.872 52.022 53.050 -0.260 0.000 0.819 2 N CB 0.854 39.315 38.487 -0.043 0.000 1.540 2 N HN 0.466 nan 8.380 nan 0.000 0.545 3 I N -0.407 120.123 120.570 -0.066 0.000 2.264 3 I HA 0.009 4.177 4.170 -0.002 0.000 0.248 3 I C 1.054 177.004 176.117 -0.278 0.000 1.111 3 I CA 1.348 62.545 61.300 -0.171 0.000 1.382 3 I CB -0.536 37.315 38.000 -0.248 0.000 1.060 3 I HN 0.604 nan 8.210 nan 0.000 0.418 4 F N 0.942 120.811 119.950 -0.135 0.000 2.113 4 F HA -0.142 4.384 4.527 -0.002 0.000 0.297 4 F C 2.475 178.323 175.800 0.080 0.000 1.103 4 F CA 1.733 59.690 58.000 -0.071 0.000 1.248 4 F CB -0.707 38.216 39.000 -0.127 0.000 0.999 4 F HN 0.099 nan 8.300 nan 0.000 0.475 5 E N -0.095 120.167 120.200 0.104 0.000 2.110 5 E HA -0.255 4.093 4.350 -0.002 0.000 0.193 5 E C 2.198 178.742 176.600 -0.093 0.000 0.988 5 E CA 1.302 57.694 56.400 -0.013 0.000 0.804 5 E CB -0.295 29.325 29.700 -0.134 0.000 0.745 5 E HN 0.423 nan 8.360 nan 0.000 0.458 6 M N 0.723 120.183 119.600 -0.233 0.000 2.067 6 M HA -0.186 4.293 4.480 -0.002 0.000 0.260 6 M C 2.157 178.385 176.300 -0.119 0.000 1.069 6 M CA 1.561 56.650 55.300 -0.352 0.000 1.117 6 M CB -0.016 32.330 32.600 -0.423 0.000 1.334 6 M HN 0.132 nan 8.290 nan 0.000 0.407 7 L N -0.266 120.919 121.223 -0.062 0.000 2.141 7 L HA -0.192 4.147 4.340 -0.002 0.000 0.209 7 L C 2.612 179.445 176.870 -0.062 0.000 1.094 7 L CA 0.919 55.724 54.840 -0.059 0.000 0.763 7 L CB -0.577 41.388 42.059 -0.157 0.000 0.908 7 L HN 0.331 nan 8.230 nan 0.000 0.437 8 R N 0.956 121.461 120.500 0.007 0.000 2.091 8 R HA -0.163 4.176 4.340 -0.002 0.000 0.238 8 R C 1.985 178.263 176.300 -0.037 0.000 1.136 8 R CA 1.727 57.772 56.100 -0.092 0.000 0.959 8 R CB -0.604 29.702 30.300 0.011 0.000 0.856 8 R HN 0.283 nan 8.270 nan 0.000 0.437 9 I N 0.436 121.024 120.570 0.030 0.000 2.179 9 I HA -0.247 3.921 4.170 -0.002 0.000 0.242 9 I C 1.454 177.624 176.117 0.087 0.000 1.088 9 I CA 1.650 62.998 61.300 0.081 0.000 1.357 9 I CB -0.323 37.794 38.000 0.195 0.000 1.051 9 I HN 0.191 nan 8.210 nan 0.000 0.409 10 D N 0.275 120.748 120.400 0.122 0.000 2.183 10 D HA -0.113 4.526 4.640 -0.002 0.000 0.203 10 D C 2.020 178.370 176.300 0.083 0.000 0.969 10 D CA 0.995 55.073 54.000 0.130 0.000 0.842 10 D CB -0.024 40.891 40.800 0.191 0.000 0.957 10 D HN 0.343 nan 8.370 nan 0.000 0.484 11 E N -0.065 120.155 120.200 0.033 0.000 2.389 11 E HA 0.233 4.581 4.350 -0.002 0.000 0.199 11 E C 1.323 177.926 176.600 0.005 0.000 0.978 11 E CA 0.384 56.816 56.400 0.053 0.000 0.912 11 E CB 0.867 30.593 29.700 0.042 0.000 0.907 11 E HN 0.171 nan 8.360 nan 0.000 0.494 12 G N 1.666 110.437 108.800 -0.048 0.000 2.796 12 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.226 12 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.226 12 G C -0.926 173.911 174.900 -0.105 0.000 1.381 12 G CA -0.118 44.934 45.100 -0.080 0.000 0.867 12 G HN 0.182 nan 8.290 nan 0.000 0.552 13 L N -0.123 121.037 121.223 -0.106 0.000 2.441 13 L HA 0.864 5.203 4.340 -0.002 0.000 0.270 13 L C -0.140 176.676 176.870 -0.091 0.000 0.973 13 L CA -0.632 54.160 54.840 -0.081 0.000 0.842 13 L CB 1.656 43.677 42.059 -0.064 0.000 1.239 13 L HN 0.805 nan 8.230 nan 0.000 0.406 14 R N 5.239 125.702 120.500 -0.063 0.000 2.575 14 R HA 0.502 4.841 4.340 -0.002 0.000 0.293 14 R C 0.017 176.365 176.300 0.080 0.000 0.983 14 R CA -0.710 55.352 56.100 -0.064 0.000 0.887 14 R CB 1.983 32.095 30.300 -0.313 0.000 1.184 14 R HN 0.714 nan 8.270 nan 0.000 0.445 15 L N 1.400 122.659 121.223 0.060 0.000 2.567 15 L HA 0.208 4.547 4.340 -0.002 0.000 0.225 15 L C 0.188 177.115 176.870 0.094 0.000 1.119 15 L CA 0.733 55.618 54.840 0.074 0.000 0.871 15 L CB -0.004 42.079 42.059 0.040 0.000 1.036 15 L HN 0.334 nan 8.230 nan 0.000 0.459 16 K N 0.604 121.076 120.400 0.121 0.000 2.203 16 K HA 0.470 4.789 4.320 -0.002 0.000 0.251 16 K C -0.287 176.441 176.600 0.213 0.000 0.944 16 K CA -0.897 55.465 56.287 0.126 0.000 0.829 16 K CB 2.575 35.132 32.500 0.095 0.000 1.125 16 K HN -0.105 nan 8.250 nan 0.000 0.430 17 I N 3.589 124.250 120.570 0.151 0.000 2.826 17 I HA -0.155 4.014 4.170 -0.002 0.000 0.295 17 I C -0.131 176.145 176.117 0.264 0.000 1.213 17 I CA 0.613 62.002 61.300 0.149 0.000 1.436 17 I CB -0.410 37.612 38.000 0.036 0.000 1.348 17 I HN 0.562 nan 8.210 nan 0.000 0.570 18 Y N 4.298 124.697 120.300 0.165 0.000 2.638 18 Y HA 0.657 5.206 4.550 -0.002 0.000 0.339 18 Y C -1.034 174.973 175.900 0.177 0.000 1.084 18 Y CA -1.594 56.598 58.100 0.154 0.000 1.068 18 Y CB 0.937 39.451 38.460 0.091 0.000 1.294 18 Y HN 0.246 nan 8.280 nan 0.000 0.480 19 K N 2.268 122.780 120.400 0.186 0.000 2.183 19 K HA 0.194 4.512 4.320 -0.002 0.000 0.274 19 K C -0.816 175.848 176.600 0.107 0.000 1.009 19 K CA -0.814 55.468 56.287 -0.007 0.000 0.888 19 K CB 0.959 33.404 32.500 -0.091 0.000 1.078 19 K HN 0.810 nan 8.250 nan 0.000 0.459 20 D N 0.728 121.124 120.400 -0.005 0.000 2.356 20 D HA -0.092 4.546 4.640 -0.002 0.000 0.258 20 D C 1.165 177.493 176.300 0.047 0.000 1.279 20 D CA -0.119 53.946 54.000 0.109 0.000 1.016 20 D CB -0.016 40.835 40.800 0.086 0.000 1.107 20 D HN 0.561 nan 8.370 nan 0.000 0.544 21 T N -3.356 111.234 114.554 0.060 0.000 2.962 21 T HA -0.115 4.234 4.350 -0.002 0.000 0.270 21 T C 1.033 175.691 174.700 -0.070 0.000 1.088 21 T CA 0.812 62.919 62.100 0.012 0.000 1.127 21 T CB -0.225 68.668 68.868 0.041 0.000 0.883 21 T HN 0.379 nan 8.240 nan 0.000 0.493 22 E N 0.859 120.971 120.200 -0.145 0.000 2.474 22 E HA 0.264 4.613 4.350 -0.002 0.000 0.195 22 E C 1.558 177.781 176.600 -0.627 0.000 1.039 22 E CA 0.495 56.679 56.400 -0.359 0.000 0.881 22 E CB 0.149 29.613 29.700 -0.394 0.000 0.970 22 E HN 0.734 nan 8.360 nan 0.000 0.486 23 G N 1.122 109.677 108.800 -0.407 0.000 2.141 23 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.242 23 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.242 23 G C -0.094 174.564 174.900 -0.403 0.000 0.982 23 G CA -0.010 44.862 45.100 -0.381 0.000 0.662 23 G HN 0.314 nan 8.290 nan 0.000 0.527 24 Y N -0.454 119.733 120.300 -0.190 0.000 2.323 24 Y HA 0.552 5.101 4.550 -0.002 0.000 0.331 24 Y C 0.963 176.714 175.900 -0.248 0.000 1.092 24 Y CA -1.467 56.495 58.100 -0.229 0.000 1.150 24 Y CB 0.849 39.237 38.460 -0.121 0.000 1.200 24 Y HN 0.173 nan 8.280 nan 0.000 0.472 25 Y N 2.082 122.425 120.300 0.072 0.000 2.721 25 Y HA 0.101 4.649 4.550 -0.002 0.000 0.329 25 Y C 0.534 176.348 175.900 -0.142 0.000 1.211 25 Y CA 0.454 58.521 58.100 -0.055 0.000 1.512 25 Y CB 0.383 38.829 38.460 -0.022 0.000 1.249 25 Y HN 0.533 nan 8.280 nan 0.000 0.549 26 T N 4.688 119.144 114.554 -0.163 0.000 2.843 26 T HA 0.654 5.002 4.350 -0.002 0.000 0.302 26 T C -1.263 173.189 174.700 -0.413 0.000 1.232 26 T CA -0.721 61.161 62.100 -0.362 0.000 1.009 26 T CB 2.032 70.528 68.868 -0.620 0.000 1.254 26 T HN 0.538 nan 8.240 nan 0.000 0.504 27 I N -0.304 120.217 120.570 -0.083 0.000 3.102 27 I HA 0.587 4.756 4.170 -0.002 0.000 0.310 27 I C 0.631 176.936 176.117 0.313 0.000 1.246 27 I CA 0.293 61.699 61.300 0.176 0.000 0.979 27 I CB 1.696 39.784 38.000 0.147 0.000 1.267 27 I HN 0.911 nan 8.210 nan 0.000 0.451 28 G N 4.374 113.360 108.800 0.311 0.000 2.561 28 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.289 28 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.289 28 G C -0.092 174.913 174.900 0.175 0.000 1.169 28 G CA 0.330 45.547 45.100 0.195 0.000 0.980 28 G HN 0.709 nan 8.290 nan 0.000 0.550 29 I N 2.746 123.366 120.570 0.083 0.000 2.448 29 I HA 0.469 4.638 4.170 -0.002 0.000 0.284 29 I C 1.394 177.605 176.117 0.158 0.000 1.135 29 I CA 0.660 61.903 61.300 -0.095 0.000 1.207 29 I CB 0.166 37.746 38.000 -0.699 0.000 1.548 29 I HN 1.767 nan 8.210 nan 0.000 0.543 30 G N 2.757 111.745 108.800 0.313 0.000 2.273 30 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.280 30 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.280 30 G C 0.118 175.195 174.900 0.295 0.000 1.047 30 G CA 0.051 45.383 45.100 0.386 0.000 0.869 30 G HN 0.767 nan 8.290 nan 0.000 0.502 31 H N -0.392 118.778 119.070 0.168 0.000 2.911 31 H HA 0.510 5.065 4.556 -0.002 0.000 0.273 31 H C 0.680 176.008 175.328 0.000 0.000 1.157 31 H CA -0.844 55.251 56.048 0.077 0.000 1.402 31 H CB 0.405 30.227 29.762 0.101 0.000 1.463 31 H HN 0.361 nan 8.280 nan 0.000 0.475 32 L N 5.722 126.692 121.223 -0.421 0.000 2.462 32 L HA 0.050 4.388 4.340 -0.002 0.000 0.272 32 L C -0.069 176.584 176.870 -0.360 0.000 1.166 32 L CA 0.498 55.154 54.840 -0.306 0.000 0.880 32 L CB 0.250 42.160 42.059 -0.248 0.000 1.142 32 L HN 0.864 nan 8.230 nan 0.000 0.473 33 L N 3.119 124.270 121.223 -0.120 0.000 2.200 33 L HA 0.240 4.578 4.340 -0.002 0.000 0.200 33 L C 0.835 177.683 176.870 -0.037 0.000 1.072 33 L CA 0.797 55.624 54.840 -0.021 0.000 0.787 33 L CB -0.054 42.042 42.059 0.061 0.000 0.957 33 L HN 0.810 nan 8.230 nan 0.000 0.459 34 T N -2.035 112.500 114.554 -0.032 0.000 2.831 34 T HA 0.176 4.525 4.350 -0.002 0.000 0.333 34 T C -0.562 174.063 174.700 -0.124 0.000 1.684 34 T CA -0.656 61.408 62.100 -0.060 0.000 1.049 34 T CB 1.394 70.268 68.868 0.010 0.000 1.518 34 T HN -0.019 nan 8.240 nan 0.000 0.491 35 K N 0.992 121.238 120.400 -0.257 0.000 2.404 35 K HA 0.216 4.535 4.320 -0.002 0.000 0.194 35 K C 0.812 177.360 176.600 -0.087 0.000 1.023 35 K CA -0.101 55.911 56.287 -0.459 0.000 1.094 35 K CB 0.363 32.410 32.500 -0.754 0.000 0.841 35 K HN 0.432 nan 8.250 nan 0.000 0.523 36 S N 2.329 118.033 115.700 0.006 0.000 2.549 36 S HA 0.077 4.545 4.470 -0.002 0.000 0.283 36 S C -1.532 173.171 174.600 0.173 0.000 1.320 36 S CA -1.344 56.904 58.200 0.079 0.000 1.058 36 S CB 0.679 63.923 63.200 0.073 0.000 0.882 36 S HN 0.056 nan 8.310 nan 0.000 0.498 37 P HA 0.068 nan 4.420 nan 0.000 0.245 37 P C 0.036 177.511 177.300 0.292 0.000 1.212 37 P CA 0.092 63.296 63.100 0.173 0.000 0.774 37 P CB -0.003 31.753 31.700 0.094 0.000 0.999 38 S N 0.666 116.501 115.700 0.225 0.000 2.416 38 S HA 0.167 4.636 4.470 -0.002 0.000 0.287 38 S C 1.118 175.762 174.600 0.072 0.000 1.139 38 S CA -0.701 57.584 58.200 0.142 0.000 1.058 38 S CB -0.093 63.147 63.200 0.066 0.000 0.967 38 S HN -0.116 nan 8.310 nan 0.000 0.495 39 L N 6.232 127.424 121.223 -0.051 0.000 2.127 39 L HA -0.063 4.275 4.340 -0.002 0.000 0.211 39 L C 1.861 178.569 176.870 -0.270 0.000 1.089 39 L CA 1.873 56.444 54.840 -0.449 0.000 0.757 39 L CB -0.693 41.157 42.059 -0.347 0.000 0.899 39 L HN 0.651 nan 8.230 nan 0.000 0.434 40 N N -0.007 118.621 118.700 -0.120 0.000 2.244 40 N HA -0.109 4.630 4.740 -0.002 0.000 0.183 40 N C 1.822 177.293 175.510 -0.065 0.000 1.016 40 N CA 1.382 54.384 53.050 -0.080 0.000 0.866 40 N CB -0.299 38.164 38.487 -0.041 0.000 0.980 40 N HN 0.533 nan 8.380 nan 0.000 0.430 41 A N 1.093 123.886 122.820 -0.045 0.000 1.898 41 A HA 0.047 4.365 4.320 -0.002 0.000 0.216 41 A C 2.389 179.953 177.584 -0.034 0.000 1.181 41 A CA 1.748 53.772 52.037 -0.022 0.000 0.620 41 A CB -0.688 18.318 19.000 0.010 0.000 0.819 41 A HN 0.302 nan 8.150 nan 0.000 0.442 42 A N -0.075 122.698 122.820 -0.078 0.000 1.902 42 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 42 A C 2.108 179.640 177.584 -0.087 0.000 1.181 42 A CA 1.842 53.824 52.037 -0.092 0.000 0.623 42 A CB -0.432 18.411 19.000 -0.262 0.000 0.818 42 A HN 0.539 nan 8.150 nan 0.000 0.443 43 K N -0.509 119.820 120.400 -0.119 0.000 2.097 43 K HA -0.099 4.219 4.320 -0.002 0.000 0.206 43 K C 2.438 179.015 176.600 -0.039 0.000 1.049 43 K CA 1.313 57.554 56.287 -0.076 0.000 0.933 43 K CB -0.217 32.233 32.500 -0.082 0.000 0.717 43 K HN 0.435 nan 8.250 nan 0.000 0.442 44 S N 0.891 116.570 115.700 -0.034 0.000 2.368 44 S HA -0.150 4.318 4.470 -0.002 0.000 0.225 44 S C 1.800 176.397 174.600 -0.006 0.000 1.030 44 S CA 1.210 59.399 58.200 -0.018 0.000 0.999 44 S CB -0.080 63.111 63.200 -0.016 0.000 0.844 44 S HN 0.198 nan 8.310 nan 0.000 0.459 45 E N 0.906 121.105 120.200 -0.001 0.000 2.110 45 E HA -0.106 4.243 4.350 -0.002 0.000 0.193 45 E C 2.066 178.687 176.600 0.034 0.000 0.988 45 E CA 0.751 57.163 56.400 0.020 0.000 0.804 45 E CB -0.662 29.053 29.700 0.025 0.000 0.745 45 E HN 0.463 nan 8.360 nan 0.000 0.458 46 L N 1.960 123.198 121.223 0.024 0.000 1.989 46 L HA -0.187 4.152 4.340 -0.002 0.000 0.211 46 L C 1.525 178.400 176.870 0.007 0.000 1.071 46 L CA 2.006 56.861 54.840 0.024 0.000 0.749 46 L CB -0.608 41.458 42.059 0.012 0.000 0.890 46 L HN -0.084 nan 8.230 nan 0.000 0.431 47 D N -0.392 120.008 120.400 0.000 0.000 2.149 47 D HA -0.234 4.404 4.640 -0.002 0.000 0.198 47 D C 2.145 178.445 176.300 -0.001 0.000 0.990 47 D CA 1.476 55.474 54.000 -0.003 0.000 0.839 47 D CB -0.122 40.675 40.800 -0.006 0.000 0.948 47 D HN 0.425 nan 8.370 nan 0.000 0.460 48 K N 0.548 120.950 120.400 0.004 0.000 2.097 48 K HA -0.048 4.271 4.320 -0.002 0.000 0.205 48 K C 1.947 178.551 176.600 0.007 0.000 1.050 48 K CA 1.212 57.503 56.287 0.006 0.000 0.938 48 K CB -0.001 32.505 32.500 0.010 0.000 0.718 48 K HN 0.035 nan 8.250 nan 0.000 0.442 49 A N 0.928 123.754 122.820 0.010 0.000 1.929 49 A HA -0.057 4.262 4.320 -0.002 0.000 0.216 49 A C 1.911 179.478 177.584 -0.029 0.000 1.176 49 A CA 1.041 53.075 52.037 -0.006 0.000 0.628 49 A CB -0.252 18.740 19.000 -0.014 0.000 0.816 49 A HN 0.293 nan 8.150 nan 0.000 0.444 50 I N -1.574 118.982 120.570 -0.023 0.000 3.035 50 I HA 0.116 4.285 4.170 -0.002 0.000 0.271 50 I C 1.788 177.899 176.117 -0.011 0.000 1.190 50 I CA 1.371 62.658 61.300 -0.021 0.000 1.472 50 I CB -1.378 36.612 38.000 -0.017 0.000 1.116 50 I HN 0.507 nan 8.210 nan 0.000 0.443 51 G N 2.822 111.618 108.800 -0.007 0.000 2.132 51 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.228 51 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.228 51 G C 0.324 175.222 174.900 -0.003 0.000 1.000 51 G CA 0.442 45.539 45.100 -0.004 0.000 0.693 51 G HN 0.605 nan 8.290 nan 0.000 0.515 52 R N -2.191 118.307 120.500 -0.004 0.000 2.733 52 R HA 0.559 4.898 4.340 -0.002 0.000 0.272 52 R C -1.159 175.139 176.300 -0.003 0.000 1.029 52 R CA -1.107 54.992 56.100 -0.003 0.000 0.888 52 R CB 0.255 30.554 30.300 -0.002 0.000 1.251 52 R HN -0.024 nan 8.270 nan 0.000 0.464 53 N N 0.178 118.876 118.700 -0.004 0.000 2.399 53 N HA 0.173 4.911 4.740 -0.002 0.000 0.259 53 N C -0.225 175.283 175.510 -0.004 0.000 1.160 53 N CA -0.279 52.768 53.050 -0.005 0.000 0.946 53 N CB 0.716 39.200 38.487 -0.005 0.000 1.156 53 N HN 0.523 nan 8.380 nan 0.000 0.489 54 C N 1.103 120.401 119.300 -0.004 0.000 2.590 54 C HA 0.194 4.653 4.460 -0.002 0.000 0.272 54 C C 1.124 176.113 174.990 -0.002 0.000 1.338 54 C CA -0.431 58.586 59.018 -0.001 0.000 1.746 54 C CB -1.444 26.297 27.740 0.001 0.000 2.020 54 C HN 0.882 nan 8.230 nan 0.000 0.531 55 N N 0.419 119.114 118.700 -0.007 0.000 2.707 55 N HA -0.145 4.593 4.740 -0.002 0.000 0.253 55 N C 0.792 176.297 175.510 -0.009 0.000 0.998 55 N CA 1.334 54.378 53.050 -0.010 0.000 0.751 55 N CB -1.220 37.263 38.487 -0.007 0.000 0.920 55 N HN 0.882 nan 8.380 nan 0.000 0.539 56 G N -2.683 106.110 108.800 -0.011 0.000 2.143 56 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.249 56 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.249 56 G C -0.126 174.786 174.900 0.020 0.000 0.981 56 G CA 0.356 45.453 45.100 -0.006 0.000 0.665 56 G HN 0.907 nan 8.290 nan 0.000 0.528 57 V N 1.568 121.494 119.914 0.020 0.000 2.760 57 V HA 0.787 4.905 4.120 -0.002 0.000 0.309 57 V C 0.379 176.488 176.094 0.026 0.000 1.077 57 V CA -0.432 61.886 62.300 0.030 0.000 0.910 57 V CB 2.009 33.846 31.823 0.024 0.000 1.008 57 V HN 0.773 nan 8.190 nan 0.000 0.424 58 I N 0.718 121.308 120.570 0.033 0.000 3.206 58 I HA 0.896 5.064 4.170 -0.002 0.000 0.313 58 I C 0.227 176.359 176.117 0.026 0.000 1.103 58 I CA -0.639 60.676 61.300 0.026 0.000 0.985 58 I CB 2.565 40.581 38.000 0.027 0.000 1.240 58 I HN 0.667 nan 8.210 nan 0.000 0.464 59 T N -1.083 113.484 114.554 0.020 0.000 2.881 59 T HA 0.297 4.646 4.350 -0.002 0.000 0.278 59 T C 0.762 175.476 174.700 0.024 0.000 0.982 59 T CA -0.476 61.635 62.100 0.019 0.000 0.989 59 T CB 1.790 70.666 68.868 0.013 0.000 1.058 59 T HN 0.901 nan 8.240 nan 0.000 0.529 60 K N 0.128 120.540 120.400 0.021 0.000 2.057 60 K HA -0.187 4.132 4.320 -0.002 0.000 0.207 60 K C 1.822 178.441 176.600 0.032 0.000 1.049 60 K CA 1.973 58.274 56.287 0.024 0.000 0.931 60 K CB -0.456 32.054 32.500 0.016 0.000 0.714 60 K HN 0.804 nan 8.250 nan 0.000 0.440 61 D N 0.214 120.628 120.400 0.023 0.000 2.117 61 D HA -0.161 4.478 4.640 -0.002 0.000 0.197 61 D C 1.508 177.827 176.300 0.031 0.000 0.987 61 D CA 1.433 55.448 54.000 0.024 0.000 0.829 61 D CB 0.197 41.004 40.800 0.012 0.000 0.961 61 D HN 0.320 nan 8.370 nan 0.000 0.460 62 E N -0.131 120.084 120.200 0.025 0.000 2.077 62 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 62 E C 2.172 178.793 176.600 0.034 0.000 0.989 62 E CA 0.940 57.352 56.400 0.021 0.000 0.800 62 E CB -0.178 29.528 29.700 0.010 0.000 0.746 62 E HN 0.372 nan 8.360 nan 0.000 0.452 63 A N 1.416 124.266 122.820 0.049 0.000 1.908 63 A HA -0.266 4.053 4.320 -0.002 0.000 0.218 63 A C 1.917 179.585 177.584 0.139 0.000 1.181 63 A CA 1.678 53.761 52.037 0.076 0.000 0.627 63 A CB -0.460 18.580 19.000 0.066 0.000 0.818 63 A HN 0.179 nan 8.150 nan 0.000 0.445 64 E N -0.699 119.584 120.200 0.138 0.000 2.150 64 E HA -0.165 4.183 4.350 -0.002 0.000 0.193 64 E C 2.046 178.766 176.600 0.199 0.000 0.985 64 E CA 1.168 57.698 56.400 0.217 0.000 0.814 64 E CB -0.079 29.703 29.700 0.137 0.000 0.752 64 E HN 0.674 nan 8.360 nan 0.000 0.466 65 K N 1.052 121.520 120.400 0.114 0.000 2.025 65 K HA -0.121 4.197 4.320 -0.002 0.000 0.207 65 K C 2.076 178.742 176.600 0.109 0.000 1.049 65 K CA 0.847 57.184 56.287 0.083 0.000 0.933 65 K CB -0.007 32.515 32.500 0.037 0.000 0.714 65 K HN 0.063 nan 8.250 nan 0.000 0.438 66 L N 0.250 121.527 121.223 0.090 0.000 2.079 66 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 66 L C 2.461 179.504 176.870 0.290 0.000 1.081 66 L CA 0.975 55.855 54.840 0.066 0.000 0.752 66 L CB -0.532 41.440 42.059 -0.144 0.000 0.896 66 L HN 0.221 nan 8.230 nan 0.000 0.433 67 F N 1.442 121.503 119.950 0.184 0.000 2.134 67 F HA -0.181 4.345 4.527 -0.002 0.000 0.299 67 F C 2.438 178.447 175.800 0.347 0.000 1.097 67 F CA 1.327 59.507 58.000 0.300 0.000 1.264 67 F CB -0.557 38.605 39.000 0.271 0.000 1.001 67 F HN 0.109 nan 8.300 nan 0.000 0.479 68 N N 0.569 119.437 118.700 0.280 0.000 2.069 68 N HA -0.206 4.533 4.740 -0.002 0.000 0.191 68 N C 1.869 177.478 175.510 0.164 0.000 1.031 68 N CA 1.687 54.858 53.050 0.201 0.000 0.852 68 N CB -0.608 37.935 38.487 0.093 0.000 1.018 68 N HN 0.510 nan 8.380 nan 0.000 0.423 69 Q N 0.305 120.196 119.800 0.153 0.000 2.084 69 Q HA -0.116 4.222 4.340 -0.002 0.000 0.202 69 Q C 1.077 177.161 176.000 0.141 0.000 0.978 69 Q CA 1.125 57.001 55.803 0.121 0.000 0.844 69 Q CB -0.026 28.772 28.738 0.100 0.000 0.898 69 Q HN 0.351 nan 8.270 nan 0.000 0.426 70 D N -0.142 120.394 120.400 0.226 0.000 2.149 70 D HA -0.093 4.545 4.640 -0.002 0.000 0.201 70 D C 1.984 178.425 176.300 0.234 0.000 0.972 70 D CA 0.750 54.889 54.000 0.231 0.000 0.835 70 D CB -0.041 40.978 40.800 0.365 0.000 0.966 70 D HN 0.035 nan 8.370 nan 0.000 0.476 71 V N 1.333 121.370 119.914 0.205 0.000 2.307 71 V HA -0.196 3.923 4.120 -0.002 0.000 0.245 71 V C 2.215 178.310 176.094 0.001 0.000 1.045 71 V CA 1.655 63.965 62.300 0.016 0.000 1.024 71 V CB -0.358 31.178 31.823 -0.477 0.000 0.651 71 V HN 0.136 nan 8.190 nan 0.000 0.449 72 D N 0.610 121.030 120.400 0.034 0.000 2.092 72 D HA -0.184 4.455 4.640 -0.002 0.000 0.193 72 D C 2.186 178.493 176.300 0.012 0.000 0.994 72 D CA 1.927 55.945 54.000 0.030 0.000 0.828 72 D CB -0.073 40.759 40.800 0.053 0.000 0.963 72 D HN 0.356 nan 8.370 nan 0.000 0.450 73 A N 0.875 123.710 122.820 0.025 0.000 1.908 73 A HA -0.053 4.266 4.320 -0.002 0.000 0.218 73 A C 2.451 180.024 177.584 -0.018 0.000 1.181 73 A CA 2.695 54.734 52.037 0.003 0.000 0.627 73 A CB -0.949 18.057 19.000 0.009 0.000 0.818 73 A HN 0.354 nan 8.150 nan 0.000 0.445 74 A N -0.549 122.271 122.820 0.001 0.000 1.877 74 A HA -0.035 4.284 4.320 -0.002 0.000 0.216 74 A C 2.248 179.795 177.584 -0.061 0.000 1.186 74 A CA 1.895 53.929 52.037 -0.005 0.000 0.620 74 A CB -1.060 17.996 19.000 0.092 0.000 0.822 74 A HN 0.426 nan 8.150 nan 0.000 0.443 75 V N 0.455 120.323 119.914 -0.077 0.000 2.287 75 V HA -0.278 3.840 4.120 -0.002 0.000 0.248 75 V C 2.748 178.744 176.094 -0.165 0.000 1.053 75 V CA 2.150 64.353 62.300 -0.162 0.000 1.027 75 V CB -0.859 30.897 31.823 -0.111 0.000 0.646 75 V HN 0.476 nan 8.190 nan 0.000 0.447 76 R N 0.451 120.896 120.500 -0.092 0.000 2.083 76 R HA -0.142 4.196 4.340 -0.002 0.000 0.237 76 R C 2.468 178.719 176.300 -0.082 0.000 1.137 76 R CA 1.693 57.749 56.100 -0.073 0.000 0.951 76 R CB -1.450 28.825 30.300 -0.041 0.000 0.851 76 R HN 0.588 nan 8.270 nan 0.000 0.434 77 G N 1.369 110.120 108.800 -0.081 0.000 2.446 77 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.217 77 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.217 77 G C 1.666 176.508 174.900 -0.097 0.000 1.168 77 G CA 0.725 45.779 45.100 -0.078 0.000 0.771 77 G HN 0.227 nan 8.290 nan 0.000 0.551 78 I N 0.502 120.988 120.570 -0.141 0.000 2.151 78 I HA -0.190 3.978 4.170 -0.002 0.000 0.243 78 I C 2.701 178.725 176.117 -0.154 0.000 1.080 78 I CA 0.941 62.134 61.300 -0.177 0.000 1.339 78 I CB -0.215 37.577 38.000 -0.346 0.000 1.039 78 I HN 0.125 nan 8.210 nan 0.000 0.409 79 L N -0.054 121.066 121.223 -0.171 0.000 2.201 79 L HA -0.146 4.193 4.340 -0.002 0.000 0.212 79 L C 2.406 179.244 176.870 -0.053 0.000 1.105 79 L CA 1.109 55.888 54.840 -0.101 0.000 0.775 79 L CB -0.505 41.501 42.059 -0.089 0.000 0.913 79 L HN 0.212 nan 8.230 nan 0.000 0.440 80 R N -0.579 119.888 120.500 -0.057 0.000 2.297 80 R HA 0.045 4.383 4.340 -0.002 0.000 0.197 80 R C 0.659 176.937 176.300 -0.036 0.000 0.943 80 R CA -0.088 55.988 56.100 -0.039 0.000 1.038 80 R CB -0.059 30.218 30.300 -0.039 0.000 0.957 80 R HN 0.219 nan 8.270 nan 0.000 0.484 81 N N 0.755 119.429 118.700 -0.043 0.000 2.426 81 N HA 0.106 4.845 4.740 -0.002 0.000 0.257 81 N C 0.397 175.893 175.510 -0.024 0.000 1.002 81 N CA 0.035 53.062 53.050 -0.039 0.000 0.942 81 N CB 1.713 40.169 38.487 -0.052 0.000 1.112 81 N HN 0.023 nan 8.380 nan 0.000 0.499 82 A N 4.669 127.477 122.820 -0.020 0.000 2.019 82 A HA -0.115 4.203 4.320 -0.002 0.000 0.219 82 A C 1.889 179.470 177.584 -0.007 0.000 1.164 82 A CA 1.196 53.227 52.037 -0.011 0.000 0.644 82 A CB -0.028 18.965 19.000 -0.012 0.000 0.805 82 A HN 0.615 nan 8.150 nan 0.000 0.449 83 K N -0.423 119.967 120.400 -0.015 0.000 2.186 83 K HA 0.171 4.489 4.320 -0.002 0.000 0.202 83 K C 1.753 178.354 176.600 0.002 0.000 1.052 83 K CA 0.767 57.047 56.287 -0.013 0.000 0.965 83 K CB -0.378 32.104 32.500 -0.030 0.000 0.746 83 K HN 0.553 nan 8.250 nan 0.000 0.457 84 L N 0.444 121.667 121.223 -0.000 0.000 2.202 84 L HA 0.048 4.387 4.340 -0.002 0.000 0.205 84 L C 2.575 179.489 176.870 0.072 0.000 1.083 84 L CA 0.543 55.399 54.840 0.027 0.000 0.790 84 L CB -0.333 41.723 42.059 -0.004 0.000 0.942 84 L HN 0.091 nan 8.230 nan 0.000 0.452 85 K N 0.915 121.342 120.400 0.046 0.000 2.020 85 K HA -0.175 4.144 4.320 -0.002 0.000 0.212 85 K C -0.512 176.162 176.600 0.124 0.000 1.050 85 K CA 1.831 58.166 56.287 0.080 0.000 0.929 85 K CB -0.816 31.707 32.500 0.038 0.000 0.714 85 K HN 0.165 nan 8.250 nan 0.000 0.443 86 P HA -0.117 nan 4.420 nan 0.000 0.218 86 P C 1.514 178.867 177.300 0.088 0.000 1.149 86 P CA 1.093 64.237 63.100 0.073 0.000 0.817 86 P CB -0.014 31.712 31.700 0.042 0.000 0.785 87 V N -0.768 119.206 119.914 0.100 0.000 2.307 87 V HA -0.245 3.874 4.120 -0.002 0.000 0.245 87 V C 2.623 178.810 176.094 0.155 0.000 1.045 87 V CA 1.658 64.023 62.300 0.109 0.000 1.024 87 V CB -1.646 30.236 31.823 0.097 0.000 0.651 87 V HN -0.041 nan 8.190 nan 0.000 0.449 88 Y N 1.667 122.009 120.300 0.071 0.000 2.114 88 Y HA -0.306 4.242 4.550 -0.004 0.000 0.282 88 Y C 2.352 178.294 175.900 0.070 0.000 1.165 88 Y CA 2.278 60.425 58.100 0.080 0.000 1.148 88 Y CB -0.349 38.146 38.460 0.059 0.000 0.972 88 Y HN 0.300 nan 8.280 nan 0.000 0.504 89 D N -0.900 119.599 120.400 0.166 0.000 2.219 89 D HA -0.143 4.495 4.640 -0.002 0.000 0.205 89 D C 2.399 178.705 176.300 0.011 0.000 0.970 89 D CA 1.404 55.449 54.000 0.074 0.000 0.851 89 D CB -0.404 40.467 40.800 0.118 0.000 0.943 89 D HN 0.496 nan 8.370 nan 0.000 0.488 90 S N -0.530 115.190 115.700 0.033 0.000 2.453 90 S HA -0.025 4.443 4.470 -0.002 0.000 0.231 90 S C 1.037 175.667 174.600 0.049 0.000 1.005 90 S CA 0.015 58.239 58.200 0.040 0.000 0.949 90 S CB -0.223 63.008 63.200 0.052 0.000 0.774 90 S HN 0.110 nan 8.310 nan 0.000 0.510 91 L N 3.084 124.311 121.223 0.005 0.000 2.418 91 L HA 0.322 4.661 4.340 -0.002 0.000 0.265 91 L C 0.648 177.477 176.870 -0.069 0.000 1.143 91 L CA -0.829 54.019 54.840 0.014 0.000 0.809 91 L CB 0.421 42.461 42.059 -0.033 0.000 1.124 91 L HN 0.412 nan 8.230 nan 0.000 0.456 92 D N 1.294 121.662 120.400 -0.053 0.000 2.371 92 D HA 0.057 4.696 4.640 -0.002 0.000 0.242 92 D C 0.806 177.014 176.300 -0.153 0.000 1.218 92 D CA -0.063 53.881 54.000 -0.093 0.000 0.945 92 D CB 1.344 42.086 40.800 -0.096 0.000 1.137 92 D HN 0.584 nan 8.370 nan 0.000 0.464 93 A N 0.983 123.731 122.820 -0.120 0.000 1.908 93 A HA -0.141 4.177 4.320 -0.002 0.000 0.218 93 A C 2.354 179.851 177.584 -0.146 0.000 1.181 93 A CA 1.735 53.711 52.037 -0.101 0.000 0.627 93 A CB -0.883 18.102 19.000 -0.025 0.000 0.818 93 A HN 0.457 nan 8.150 nan 0.000 0.445 94 V N -0.248 119.519 119.914 -0.245 0.000 2.323 94 V HA -0.217 3.902 4.120 -0.002 0.000 0.244 94 V C 2.576 178.358 176.094 -0.520 0.000 1.041 94 V CA 2.077 64.077 62.300 -0.500 0.000 1.025 94 V CB -0.799 30.590 31.823 -0.724 0.000 0.656 94 V HN 0.519 nan 8.190 nan 0.000 0.451 95 R N -0.200 120.057 120.500 -0.405 0.000 2.120 95 R HA -0.091 4.248 4.340 -0.002 0.000 0.234 95 R C 2.501 178.659 176.300 -0.237 0.000 1.123 95 R CA 1.100 56.992 56.100 -0.346 0.000 0.975 95 R CB -0.328 29.845 30.300 -0.212 0.000 0.866 95 R HN 0.473 nan 8.270 nan 0.000 0.446 96 R N -0.043 120.325 120.500 -0.220 0.000 2.105 96 R HA -0.139 4.200 4.340 -0.002 0.000 0.239 96 R C 2.355 178.650 176.300 -0.008 0.000 1.135 96 R CA 1.556 57.537 56.100 -0.198 0.000 0.967 96 R CB -0.420 29.623 30.300 -0.428 0.000 0.861 96 R HN 0.273 nan 8.270 nan 0.000 0.442 97 C N -0.128 119.116 119.300 -0.093 0.000 2.425 97 C HA -0.053 4.406 4.460 -0.002 0.000 0.277 97 C C 2.910 177.822 174.990 -0.130 0.000 1.280 97 C CA 0.673 59.668 59.018 -0.039 0.000 1.744 97 C CB -0.948 26.842 27.740 0.083 0.000 1.989 97 C HN 0.590 nan 8.230 nan 0.000 0.491 98 A N 0.648 123.245 122.820 -0.372 0.000 1.902 98 A HA 0.040 4.359 4.320 -0.002 0.000 0.217 98 A C 2.367 179.746 177.584 -0.341 0.000 1.181 98 A CA 2.093 53.764 52.037 -0.610 0.000 0.623 98 A CB -0.854 17.244 19.000 -1.503 0.000 0.818 98 A HN 0.572 nan 8.150 nan 0.000 0.443 99 A N -0.019 122.763 122.820 -0.063 0.000 1.902 99 A HA -0.088 4.230 4.320 -0.002 0.000 0.217 99 A C 2.111 179.830 177.584 0.225 0.000 1.181 99 A CA 1.554 53.797 52.037 0.344 0.000 0.623 99 A CB -0.617 18.663 19.000 0.466 0.000 0.818 99 A HN 0.498 nan 8.150 nan 0.000 0.443 100 I N 0.010 120.683 120.570 0.173 0.000 2.226 100 I HA -0.262 3.906 4.170 -0.002 0.000 0.245 100 I C 2.518 178.713 176.117 0.130 0.000 1.100 100 I CA 1.352 62.725 61.300 0.121 0.000 1.374 100 I CB -0.455 37.588 38.000 0.072 0.000 1.057 100 I HN 0.421 nan 8.210 nan 0.000 0.413 101 N N 0.996 119.750 118.700 0.091 0.000 2.069 101 N HA -0.278 4.461 4.740 -0.002 0.000 0.191 101 N C 1.907 177.546 175.510 0.215 0.000 1.031 101 N CA 1.810 54.935 53.050 0.125 0.000 0.852 101 N CB -0.165 38.378 38.487 0.094 0.000 1.018 101 N HN 0.434 nan 8.380 nan 0.000 0.423 102 Q N 0.081 119.987 119.800 0.177 0.000 2.084 102 Q HA -0.076 4.263 4.340 -0.002 0.000 0.202 102 Q C 2.064 178.113 176.000 0.081 0.000 0.978 102 Q CA 1.338 57.191 55.803 0.082 0.000 0.844 102 Q CB 0.176 28.910 28.738 -0.006 0.000 0.898 102 Q HN 0.202 nan 8.270 nan 0.000 0.426 103 V N 0.500 120.481 119.914 0.112 0.000 2.427 103 V HA -0.230 3.889 4.120 -0.002 0.000 0.248 103 V C 1.926 178.087 176.094 0.112 0.000 1.051 103 V CA 1.751 64.094 62.300 0.071 0.000 1.048 103 V CB -0.698 31.153 31.823 0.045 0.000 0.666 103 V HN 0.413 nan 8.190 nan 0.000 0.456 104 F N 0.642 120.614 119.950 0.037 0.000 2.095 104 F HA -0.290 4.236 4.527 -0.003 0.000 0.298 104 F C 2.632 178.481 175.800 0.082 0.000 1.104 104 F CA 2.482 60.520 58.000 0.063 0.000 1.232 104 F CB -0.072 38.984 39.000 0.093 0.000 0.987 104 F HN 0.128 nan 8.300 nan 0.000 0.475 105 Q N -0.366 119.654 119.800 0.368 0.000 2.096 105 Q HA -0.144 4.194 4.340 -0.002 0.000 0.197 105 Q C 1.996 178.089 176.000 0.155 0.000 0.964 105 Q CA 1.612 57.593 55.803 0.297 0.000 0.838 105 Q CB 0.002 28.959 28.738 0.365 0.000 0.906 105 Q HN 0.470 nan 8.270 nan 0.000 0.444 106 M N -0.804 118.853 119.600 0.094 0.000 2.516 106 M HA 0.239 4.718 4.480 -0.002 0.000 0.259 106 M C 0.585 176.885 176.300 -0.001 0.000 1.146 106 M CA 0.610 55.945 55.300 0.058 0.000 1.122 106 M CB 1.227 33.846 32.600 0.031 0.000 1.341 106 M HN 0.282 nan 8.290 nan 0.000 0.478 107 G N 1.487 110.269 108.800 -0.030 0.000 2.705 107 G HA2 -0.191 3.767 3.960 -0.002 0.000 0.686 107 G HA3 -0.191 3.767 3.960 -0.002 0.000 0.686 107 G C 0.055 174.898 174.900 -0.094 0.000 1.285 107 G CA -0.062 44.997 45.100 -0.069 0.000 0.800 107 G HN 0.455 nan 8.290 nan 0.000 0.611 108 E N -0.287 119.856 120.200 -0.095 0.000 2.058 108 E HA -0.230 4.119 4.350 -0.002 0.000 0.194 108 E C 2.715 179.228 176.600 -0.146 0.000 0.997 108 E CA 2.750 59.086 56.400 -0.106 0.000 0.801 108 E CB -0.253 29.395 29.700 -0.088 0.000 0.746 108 E HN 0.967 nan 8.360 nan 0.000 0.450 109 T N -2.021 112.452 114.554 -0.135 0.000 2.746 109 T HA -0.076 4.273 4.350 -0.002 0.000 0.267 109 T C 2.001 176.560 174.700 -0.234 0.000 1.039 109 T CA 1.384 63.394 62.100 -0.150 0.000 1.142 109 T CB -0.991 67.813 68.868 -0.106 0.000 0.866 109 T HN 0.256 nan 8.240 nan 0.000 0.444 110 G N 1.218 109.869 108.800 -0.248 0.000 2.459 110 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.217 110 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.217 110 G C 1.692 176.007 174.900 -0.975 0.000 1.183 110 G CA 1.129 45.994 45.100 -0.391 0.000 0.776 110 G HN 0.495 nan 8.290 nan 0.000 0.552 111 V N 1.614 121.093 119.914 -0.725 0.000 2.407 111 V HA -0.092 4.026 4.120 -0.002 0.000 0.248 111 V C 3.282 178.993 176.094 -0.638 0.000 1.055 111 V CA 1.810 63.627 62.300 -0.804 0.000 1.049 111 V CB -0.801 30.892 31.823 -0.217 0.000 0.662 111 V HN 0.478 nan 8.190 nan 0.000 0.455 112 A N 0.479 123.059 122.820 -0.400 0.000 2.125 112 A HA -0.031 4.287 4.320 -0.002 0.000 0.219 112 A C 2.208 179.644 177.584 -0.246 0.000 1.156 112 A CA 1.562 53.455 52.037 -0.240 0.000 0.671 112 A CB -0.733 18.171 19.000 -0.160 0.000 0.794 112 A HN 0.561 nan 8.150 nan 0.000 0.459 113 G N -1.726 106.827 108.800 -0.412 0.000 2.880 113 G HA2 0.237 4.196 3.960 -0.002 0.000 0.209 113 G HA3 0.237 4.196 3.960 -0.002 0.000 0.209 113 G C 0.194 175.058 174.900 -0.061 0.000 1.157 113 G CA -0.175 44.779 45.100 -0.242 0.000 0.779 113 G HN 0.340 nan 8.290 nan 0.000 0.539 114 F N 2.423 122.354 119.950 -0.032 0.000 2.666 114 F HA 0.264 4.790 4.527 -0.002 0.000 0.362 114 F C 1.819 177.597 175.800 -0.036 0.000 1.190 114 F CA -1.002 56.977 58.000 -0.035 0.000 1.328 114 F CB -0.952 38.012 39.000 -0.060 0.000 1.682 114 F HN -0.111 nan 8.300 nan 0.000 0.623 115 T N -0.459 114.170 114.554 0.125 0.000 2.665 115 T HA -0.237 4.111 4.350 -0.002 0.000 0.268 115 T C 1.988 176.713 174.700 0.042 0.000 1.035 115 T CA 1.798 63.931 62.100 0.055 0.000 1.151 115 T CB -0.032 68.857 68.868 0.034 0.000 0.862 115 T HN 0.355 nan 8.240 nan 0.000 0.438 116 N N 1.196 119.924 118.700 0.046 0.000 2.216 116 N HA -0.056 4.683 4.740 -0.002 0.000 0.183 116 N C 2.328 177.838 175.510 0.001 0.000 1.017 116 N CA 1.445 54.504 53.050 0.015 0.000 0.861 116 N CB -0.494 37.999 38.487 0.010 0.000 0.986 116 N HN 0.568 nan 8.380 nan 0.000 0.428 117 S N 1.337 117.045 115.700 0.012 0.000 2.368 117 S HA -0.016 4.453 4.470 -0.002 0.000 0.224 117 S C 2.184 176.760 174.600 -0.040 0.000 1.029 117 S CA 0.504 58.687 58.200 -0.028 0.000 0.988 117 S CB -0.736 62.437 63.200 -0.045 0.000 0.838 117 S HN 0.180 nan 8.310 nan 0.000 0.462 118 L N 1.223 122.447 121.223 0.002 0.000 2.012 118 L HA -0.107 4.232 4.340 -0.002 0.000 0.210 118 L C 3.188 180.050 176.870 -0.015 0.000 1.073 118 L CA 1.949 56.789 54.840 -0.001 0.000 0.748 118 L CB -0.521 41.550 42.059 0.019 0.000 0.891 118 L HN 0.363 nan 8.230 nan 0.000 0.431 119 R N 0.124 120.613 120.500 -0.018 0.000 2.073 119 R HA -0.173 4.165 4.340 -0.002 0.000 0.234 119 R C 2.354 178.617 176.300 -0.062 0.000 1.134 119 R CA 1.648 57.728 56.100 -0.033 0.000 0.952 119 R CB -0.179 30.105 30.300 -0.027 0.000 0.850 119 R HN 0.276 nan 8.270 nan 0.000 0.433 120 M N 0.452 120.012 119.600 -0.067 0.000 2.159 120 M HA -0.174 4.305 4.480 -0.002 0.000 0.263 120 M C 2.234 178.445 176.300 -0.149 0.000 1.063 120 M CA 1.513 56.752 55.300 -0.102 0.000 1.110 120 M CB -0.181 32.374 32.600 -0.075 0.000 1.374 120 M HN 0.195 nan 8.290 nan 0.000 0.411 121 L N -0.406 120.767 121.223 -0.083 0.000 2.056 121 L HA -0.219 4.120 4.340 -0.002 0.000 0.207 121 L C 2.660 179.487 176.870 -0.072 0.000 1.078 121 L CA 1.387 56.219 54.840 -0.013 0.000 0.749 121 L CB -0.649 41.439 42.059 0.049 0.000 0.901 121 L HN 0.378 nan 8.230 nan 0.000 0.433 122 Q N -0.035 119.735 119.800 -0.051 0.000 2.124 122 Q HA -0.251 4.087 4.340 -0.002 0.000 0.202 122 Q C 2.084 178.006 176.000 -0.130 0.000 0.977 122 Q CA 1.470 57.244 55.803 -0.048 0.000 0.850 122 Q CB 0.073 28.798 28.738 -0.021 0.000 0.901 122 Q HN 0.532 nan 8.270 nan 0.000 0.429 123 Q N -0.045 119.645 119.800 -0.184 0.000 2.488 123 Q HA -0.045 4.293 4.340 -0.002 0.000 0.211 123 Q C -0.283 175.475 176.000 -0.403 0.000 0.967 123 Q CA 0.487 56.155 55.803 -0.226 0.000 0.926 123 Q CB 0.284 28.913 28.738 -0.182 0.000 0.992 123 Q HN 0.229 nan 8.270 nan 0.000 0.506 124 K N 0.194 120.177 120.400 -0.695 0.000 3.129 124 K HA -0.203 4.115 4.320 -0.002 0.000 0.273 124 K C -0.685 175.109 176.600 -1.344 0.000 1.123 124 K CA 0.509 55.887 56.287 -1.515 0.000 0.800 124 K CB -1.311 30.635 32.500 -0.924 0.000 1.238 124 K HN 0.263 nan 8.250 nan 0.000 0.492 125 R N 0.345 120.385 120.500 -0.766 0.000 3.235 125 R HA 0.075 4.413 4.340 -0.002 0.000 0.232 125 R C 0.681 176.847 176.300 -0.224 0.000 1.475 125 R CA -0.208 55.646 56.100 -0.409 0.000 1.405 125 R CB -0.204 29.962 30.300 -0.224 0.000 1.266 125 R HN 0.301 nan 8.270 nan 0.000 0.650 126 W N 0.535 121.835 121.300 0.001 0.000 2.381 126 W HA -0.137 4.522 4.660 -0.001 0.000 0.301 126 W C 1.278 177.804 176.519 0.011 0.000 1.205 126 W CA 0.258 57.611 57.345 0.013 0.000 1.285 126 W CB 0.084 29.559 29.460 0.025 0.000 1.133 126 W HN 0.379 nan 8.180 nan 0.000 0.521 127 D N 0.253 120.783 120.400 0.217 0.000 2.117 127 D HA -0.145 4.494 4.640 -0.002 0.000 0.198 127 D C 1.774 178.117 176.300 0.071 0.000 0.982 127 D CA 1.376 55.451 54.000 0.125 0.000 0.828 127 D CB -0.441 40.410 40.800 0.084 0.000 0.967 127 D HN 0.241 nan 8.370 nan 0.000 0.464 128 E N 0.396 120.618 120.200 0.037 0.000 2.077 128 E HA -0.121 4.227 4.350 -0.002 0.000 0.193 128 E C 2.077 178.681 176.600 0.008 0.000 0.989 128 E CA 1.005 57.408 56.400 0.004 0.000 0.800 128 E CB -0.059 29.626 29.700 -0.026 0.000 0.746 128 E HN 0.207 nan 8.360 nan 0.000 0.452 129 A N 1.437 124.274 122.820 0.028 0.000 1.902 129 A HA -0.136 4.183 4.320 -0.002 0.000 0.217 129 A C 2.391 179.996 177.584 0.035 0.000 1.181 129 A CA 1.716 53.766 52.037 0.022 0.000 0.623 129 A CB -0.683 18.354 19.000 0.061 0.000 0.818 129 A HN 0.300 nan 8.150 nan 0.000 0.443 130 A N -0.636 122.237 122.820 0.089 0.000 1.902 130 A HA 0.001 4.319 4.320 -0.002 0.000 0.217 130 A C 2.232 179.830 177.584 0.023 0.000 1.181 130 A CA 1.775 53.867 52.037 0.093 0.000 0.623 130 A CB -0.905 18.167 19.000 0.120 0.000 0.818 130 A HN 0.382 nan 8.150 nan 0.000 0.443 131 V N 1.042 120.956 119.914 -0.000 0.000 2.343 131 V HA -0.262 3.857 4.120 -0.002 0.000 0.247 131 V C 2.497 178.555 176.094 -0.061 0.000 1.051 131 V CA 2.137 64.409 62.300 -0.045 0.000 1.036 131 V CB -0.891 30.912 31.823 -0.033 0.000 0.654 131 V HN 0.731 nan 8.190 nan 0.000 0.451 132 N N 0.125 118.803 118.700 -0.037 0.000 2.188 132 N HA -0.124 4.615 4.740 -0.002 0.000 0.184 132 N C 1.885 177.367 175.510 -0.046 0.000 1.018 132 N CA 1.320 54.345 53.050 -0.042 0.000 0.858 132 N CB -0.063 38.404 38.487 -0.033 0.000 0.989 132 N HN 0.420 nan 8.380 nan 0.000 0.426 133 L N 0.762 121.976 121.223 -0.015 0.000 2.127 133 L HA -0.126 4.213 4.340 -0.002 0.000 0.211 133 L C 2.412 179.338 176.870 0.095 0.000 1.089 133 L CA 1.236 56.114 54.840 0.064 0.000 0.757 133 L CB -0.302 41.868 42.059 0.185 0.000 0.899 133 L HN 0.171 nan 8.230 nan 0.000 0.434 134 A N -0.684 122.086 122.820 -0.084 0.000 2.119 134 A HA -0.060 4.259 4.320 -0.002 0.000 0.216 134 A C 1.267 178.679 177.584 -0.287 0.000 1.152 134 A CA 0.467 52.270 52.037 -0.389 0.000 0.708 134 A CB -0.196 18.345 19.000 -0.765 0.000 0.805 134 A HN 0.237 nan 8.150 nan 0.000 0.460 135 K N 1.933 122.251 120.400 -0.137 0.000 2.480 135 K HA 0.231 4.550 4.320 -0.002 0.000 0.241 135 K C -0.591 175.996 176.600 -0.021 0.000 1.261 135 K CA 0.251 56.492 56.287 -0.076 0.000 1.193 135 K CB -0.222 32.241 32.500 -0.061 0.000 1.598 135 K HN 0.492 nan 8.250 nan 0.000 0.278 136 S N -1.127 114.594 115.700 0.035 0.000 2.547 136 S HA 0.262 4.731 4.470 -0.002 0.000 0.270 136 S C 0.514 175.200 174.600 0.142 0.000 1.150 136 S CA -1.178 57.068 58.200 0.076 0.000 0.850 136 S CB 1.936 65.185 63.200 0.083 0.000 1.118 136 S HN 0.485 nan 8.310 nan 0.000 0.461 137 R N 0.094 120.679 120.500 0.141 0.000 2.091 137 R HA -0.148 4.191 4.340 -0.002 0.000 0.238 137 R C 1.837 178.260 176.300 0.205 0.000 1.136 137 R CA 2.259 58.450 56.100 0.151 0.000 0.959 137 R CB -0.497 29.892 30.300 0.148 0.000 0.856 137 R HN 0.802 nan 8.270 nan 0.000 0.437 138 W N 0.668 121.999 121.300 0.051 0.000 2.301 138 W HA -0.330 4.330 4.660 -0.001 0.000 0.325 138 W C 1.947 178.511 176.519 0.075 0.000 1.250 138 W CA 2.072 59.457 57.345 0.067 0.000 1.261 138 W CB -1.118 28.370 29.460 0.045 0.000 1.157 138 W HN 0.219 nan 8.180 nan 0.000 0.473 139 Y N 1.482 121.658 120.300 -0.207 0.000 2.145 139 Y HA -0.270 4.279 4.550 -0.002 0.000 0.286 139 Y C 2.238 177.995 175.900 -0.239 0.000 1.145 139 Y CA 2.776 60.618 58.100 -0.431 0.000 1.148 139 Y CB -0.973 37.325 38.460 -0.269 0.000 0.981 139 Y HN 0.039 nan 8.280 nan 0.000 0.507 140 N N -0.577 118.150 118.700 0.045 0.000 2.244 140 N HA -0.177 4.562 4.740 -0.002 0.000 0.183 140 N C 1.631 177.083 175.510 -0.098 0.000 1.016 140 N CA 1.376 54.426 53.050 0.000 0.000 0.866 140 N CB -0.056 38.478 38.487 0.078 0.000 0.980 140 N HN 0.392 nan 8.380 nan 0.000 0.430 141 Q N -0.555 119.198 119.800 -0.078 0.000 2.163 141 Q HA 0.049 4.388 4.340 -0.002 0.000 0.198 141 Q C 0.516 176.443 176.000 -0.121 0.000 0.954 141 Q CA 1.040 56.805 55.803 -0.063 0.000 0.851 141 Q CB 0.035 28.780 28.738 0.011 0.000 0.928 141 Q HN 0.426 nan 8.270 nan 0.000 0.459 142 T N -1.672 112.752 114.554 -0.217 0.000 3.466 142 T HA 0.291 4.639 4.350 -0.002 0.000 0.297 142 T C -2.275 172.145 174.700 -0.468 0.000 1.640 142 T CA -1.556 60.392 62.100 -0.253 0.000 1.631 142 T CB 1.323 70.113 68.868 -0.130 0.000 0.928 142 T HN -0.091 nan 8.240 nan 0.000 0.688 143 P HA -0.050 nan 4.420 nan 0.000 0.217 143 P C 1.142 178.107 177.300 -0.558 0.000 1.151 143 P CA 0.905 63.494 63.100 -0.852 0.000 0.828 143 P CB 0.244 31.501 31.700 -0.739 0.000 0.788 144 N N 0.173 118.675 118.700 -0.329 0.000 2.043 144 N HA -0.161 4.578 4.740 -0.002 0.000 0.193 144 N C 2.022 177.413 175.510 -0.197 0.000 1.037 144 N CA 1.109 54.030 53.050 -0.216 0.000 0.851 144 N CB -0.909 37.489 38.487 -0.148 0.000 1.027 144 N HN 0.156 nan 8.380 nan 0.000 0.422 145 R N 0.689 121.081 120.500 -0.181 0.000 2.075 145 R HA 0.043 4.382 4.340 -0.002 0.000 0.232 145 R C 1.917 178.150 176.300 -0.112 0.000 1.126 145 R CA 1.250 57.297 56.100 -0.088 0.000 0.963 145 R CB -0.246 30.057 30.300 0.005 0.000 0.858 145 R HN 0.195 nan 8.270 nan 0.000 0.435 146 A N 1.458 124.050 122.820 -0.380 0.000 1.933 146 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 146 A C 2.023 179.486 177.584 -0.203 0.000 1.175 146 A CA 1.549 53.202 52.037 -0.639 0.000 0.628 146 A CB -0.325 17.867 19.000 -1.346 0.000 0.814 146 A HN 0.338 nan 8.150 nan 0.000 0.444 147 K N -0.628 119.679 120.400 -0.155 0.000 2.063 147 K HA -0.146 4.173 4.320 -0.002 0.000 0.208 147 K C 2.334 178.939 176.600 0.010 0.000 1.048 147 K CA 1.534 57.828 56.287 0.012 0.000 0.928 147 K CB -0.194 32.295 32.500 -0.018 0.000 0.713 147 K HN 0.417 nan 8.250 nan 0.000 0.442 148 R N 0.358 120.825 120.500 -0.055 0.000 2.073 148 R HA -0.095 4.243 4.340 -0.002 0.000 0.234 148 R C 2.334 178.706 176.300 0.119 0.000 1.134 148 R CA 1.306 57.344 56.100 -0.102 0.000 0.952 148 R CB -0.452 29.617 30.300 -0.384 0.000 0.850 148 R HN 0.019 nan 8.270 nan 0.000 0.433 149 V N 1.439 121.493 119.914 0.233 0.000 2.343 149 V HA -0.223 3.895 4.120 -0.002 0.000 0.247 149 V C 2.273 178.553 176.094 0.309 0.000 1.051 149 V CA 1.656 64.147 62.300 0.318 0.000 1.036 149 V CB -0.379 31.764 31.823 0.533 0.000 0.654 149 V HN 0.272 nan 8.190 nan 0.000 0.451 150 I N -0.073 120.725 120.570 0.379 0.000 2.226 150 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 150 I C 2.543 178.807 176.117 0.244 0.000 1.100 150 I CA 1.757 63.299 61.300 0.403 0.000 1.374 150 I CB -0.643 37.539 38.000 0.302 0.000 1.057 150 I HN 0.293 nan 8.210 nan 0.000 0.413 151 T N 0.157 114.794 114.554 0.139 0.000 2.759 151 T HA -0.166 4.182 4.350 -0.002 0.000 0.269 151 T C 1.878 176.588 174.700 0.016 0.000 1.042 151 T CA 2.017 64.157 62.100 0.067 0.000 1.140 151 T CB -0.312 68.576 68.868 0.034 0.000 0.864 151 T HN 0.404 nan 8.240 nan 0.000 0.455 152 T N 1.381 115.936 114.554 0.001 0.000 2.777 152 T HA 0.010 4.358 4.350 -0.002 0.000 0.266 152 T C 1.612 176.163 174.700 -0.247 0.000 1.040 152 T CA 0.983 62.977 62.100 -0.176 0.000 1.141 152 T CB -0.562 68.177 68.868 -0.215 0.000 0.868 152 T HN 0.387 nan 8.240 nan 0.000 0.444 153 F N 1.140 121.041 119.950 -0.082 0.000 2.171 153 F HA -0.048 4.478 4.527 -0.002 0.000 0.300 153 F C 2.780 178.457 175.800 -0.204 0.000 1.090 153 F CA 0.909 58.842 58.000 -0.112 0.000 1.293 153 F CB -0.105 38.933 39.000 0.063 0.000 1.013 153 F HN -0.018 nan 8.300 nan 0.000 0.486 154 R N 0.266 120.820 120.500 0.090 0.000 2.073 154 R HA -0.135 4.204 4.340 -0.002 0.000 0.229 154 R C 2.054 178.245 176.300 -0.182 0.000 1.120 154 R CA 1.980 58.105 56.100 0.041 0.000 0.967 154 R CB -0.362 29.992 30.300 0.090 0.000 0.862 154 R HN 0.344 nan 8.270 nan 0.000 0.436 155 T N -4.487 109.937 114.554 -0.216 0.000 2.990 155 T HA 0.209 4.558 4.350 -0.002 0.000 0.249 155 T C 1.261 175.752 174.700 -0.348 0.000 1.039 155 T CA 0.461 62.419 62.100 -0.236 0.000 1.036 155 T CB 0.629 69.420 68.868 -0.129 0.000 0.994 155 T HN 0.375 nan 8.240 nan 0.000 0.489 156 G N 2.051 110.587 108.800 -0.439 0.000 2.203 156 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.263 156 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.263 156 G C 0.227 174.885 174.900 -0.404 0.000 1.012 156 G CA 0.869 45.691 45.100 -0.463 0.000 0.749 156 G HN 1.257 nan 8.290 nan 0.000 0.512 157 T N -4.691 109.648 114.554 -0.358 0.000 2.910 157 T HA 0.589 4.938 4.350 -0.002 0.000 0.287 157 T C 0.383 174.891 174.700 -0.320 0.000 1.050 157 T CA -0.607 61.322 62.100 -0.286 0.000 1.011 157 T CB 1.378 70.188 68.868 -0.096 0.000 1.195 157 T HN 0.291 nan 8.240 nan 0.000 0.540 158 W N 0.280 121.585 121.300 0.008 0.000 3.305 158 W HA 0.261 4.920 4.660 -0.002 0.000 0.392 158 W C 0.783 177.365 176.519 0.105 0.000 1.121 158 W CA -0.592 56.795 57.345 0.070 0.000 1.909 158 W CB 0.042 29.524 29.460 0.037 0.000 1.065 158 W HN 0.740 nan 8.180 nan 0.000 0.714 159 D N 0.832 121.357 120.400 0.208 0.000 2.190 159 D HA -0.206 4.433 4.640 -0.002 0.000 0.200 159 D C 2.207 178.573 176.300 0.111 0.000 0.992 159 D CA 1.624 55.703 54.000 0.132 0.000 0.854 159 D CB -0.361 40.474 40.800 0.059 0.000 0.936 159 D HN 0.186 nan 8.370 nan 0.000 0.462 160 A N -0.836 122.051 122.820 0.111 0.000 2.206 160 A HA -0.078 4.241 4.320 -0.002 0.000 0.211 160 A C 0.922 178.371 177.584 -0.224 0.000 1.158 160 A CA 0.506 52.502 52.037 -0.067 0.000 0.761 160 A CB -0.398 18.517 19.000 -0.142 0.000 0.801 160 A HN 0.261 nan 8.150 nan 0.000 0.473 161 Y N 0.623 121.002 120.300 0.130 0.000 2.584 161 Y HA 0.149 4.698 4.550 -0.002 0.000 0.254 161 Y C 0.832 176.762 175.900 0.050 0.000 1.177 161 Y CA -0.247 57.911 58.100 0.098 0.000 1.216 161 Y CB 0.218 38.762 38.460 0.140 0.000 1.172 161 Y HN 0.398 nan 8.280 nan 0.000 0.529 162 K N 0.000 120.481 120.400 0.136 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.343 56.287 0.093 0.000 0.838 162 K CB 0.000 32.527 32.500 0.046 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543