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 110l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKLELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG 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 0.000 175.769 176.300 -0.885 0.000 1.140 1 M CA 0.000 54.782 55.300 -0.863 0.000 0.988 1 M CB 0.000 31.725 32.600 -1.458 0.000 1.302 2 N N 2.090 120.365 118.700 -0.709 0.000 3.039 2 N HA 0.491 5.230 4.740 -0.002 0.000 0.257 2 N C -0.087 175.265 175.510 -0.264 0.000 1.497 2 N CA -0.714 52.140 53.050 -0.326 0.000 0.861 2 N CB 0.310 38.763 38.487 -0.058 0.000 1.479 2 N HN 0.610 nan 8.380 nan 0.000 0.547 3 I N -0.325 120.196 120.570 -0.082 0.000 2.194 3 I HA -0.062 4.107 4.170 -0.002 0.000 0.246 3 I C 1.117 177.068 176.117 -0.276 0.000 1.093 3 I CA 1.498 62.688 61.300 -0.183 0.000 1.355 3 I CB -0.511 37.339 38.000 -0.250 0.000 1.046 3 I HN 0.601 nan 8.210 nan 0.000 0.413 4 F N 0.993 120.862 119.950 -0.135 0.000 2.113 4 F HA -0.160 4.366 4.527 -0.001 0.000 0.297 4 F C 2.502 178.327 175.800 0.042 0.000 1.103 4 F CA 1.894 59.857 58.000 -0.061 0.000 1.248 4 F CB -0.829 38.110 39.000 -0.101 0.000 0.999 4 F HN 0.112 nan 8.300 nan 0.000 0.475 5 E N -0.172 120.083 120.200 0.091 0.000 2.110 5 E HA -0.246 4.103 4.350 -0.002 0.000 0.193 5 E C 2.180 178.714 176.600 -0.111 0.000 0.988 5 E CA 1.222 57.606 56.400 -0.027 0.000 0.804 5 E CB -0.289 29.327 29.700 -0.139 0.000 0.745 5 E HN 0.431 nan 8.360 nan 0.000 0.458 6 M N 0.742 120.192 119.600 -0.250 0.000 2.059 6 M HA -0.187 4.292 4.480 -0.002 0.000 0.259 6 M C 2.157 178.366 176.300 -0.152 0.000 1.072 6 M CA 1.587 56.654 55.300 -0.389 0.000 1.117 6 M CB -0.036 32.286 32.600 -0.464 0.000 1.320 6 M HN 0.134 nan 8.290 nan 0.000 0.408 7 L N -0.232 120.928 121.223 -0.105 0.000 2.191 7 L HA -0.200 4.139 4.340 -0.002 0.000 0.212 7 L C 2.584 179.410 176.870 -0.073 0.000 1.103 7 L CA 1.041 55.823 54.840 -0.096 0.000 0.769 7 L CB -0.566 41.363 42.059 -0.216 0.000 0.908 7 L HN 0.355 nan 8.230 nan 0.000 0.438 8 R N 0.656 121.147 120.500 -0.015 0.000 2.115 8 R HA -0.107 4.232 4.340 -0.002 0.000 0.230 8 R C 1.972 178.249 176.300 -0.038 0.000 1.111 8 R CA 1.402 57.446 56.100 -0.094 0.000 0.976 8 R CB -0.349 29.943 30.300 -0.013 0.000 0.870 8 R HN 0.273 nan 8.270 nan 0.000 0.445 9 I N 0.322 120.907 120.570 0.025 0.000 2.286 9 I HA -0.198 3.971 4.170 -0.002 0.000 0.245 9 I C 1.387 177.556 176.117 0.087 0.000 1.104 9 I CA 1.312 62.658 61.300 0.077 0.000 1.397 9 I CB -0.195 37.915 38.000 0.183 0.000 1.072 9 I HN 0.169 nan 8.210 nan 0.000 0.417 10 D N 0.494 120.969 120.400 0.124 0.000 2.144 10 D HA -0.136 4.503 4.640 -0.002 0.000 0.200 10 D C 2.047 178.396 176.300 0.082 0.000 0.978 10 D CA 1.147 55.224 54.000 0.128 0.000 0.833 10 D CB -0.036 40.874 40.800 0.183 0.000 0.961 10 D HN 0.341 nan 8.370 nan 0.000 0.470 11 E N -0.016 120.209 120.200 0.042 0.000 2.307 11 E HA 0.225 4.574 4.350 -0.002 0.000 0.195 11 E C 1.389 177.991 176.600 0.002 0.000 0.975 11 E CA 0.489 56.923 56.400 0.057 0.000 0.878 11 E CB 0.764 30.504 29.700 0.066 0.000 0.845 11 E HN 0.195 nan 8.360 nan 0.000 0.488 12 G N 1.641 110.413 108.800 -0.048 0.000 2.741 12 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.222 12 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.222 12 G C -0.923 173.917 174.900 -0.099 0.000 1.364 12 G CA -0.118 44.935 45.100 -0.078 0.000 0.866 12 G HN 0.205 nan 8.290 nan 0.000 0.555 13 L N -0.430 120.731 121.223 -0.103 0.000 2.470 13 L HA 0.903 5.242 4.340 -0.002 0.000 0.268 13 L C -0.250 176.571 176.870 -0.081 0.000 0.964 13 L CA -0.659 54.134 54.840 -0.078 0.000 0.839 13 L CB 1.875 43.893 42.059 -0.067 0.000 1.276 13 L HN 0.851 nan 8.230 nan 0.000 0.403 14 R N 5.319 125.800 120.500 -0.032 0.000 2.574 14 R HA 0.500 4.839 4.340 -0.002 0.000 0.288 14 R C -0.281 176.079 176.300 0.099 0.000 1.004 14 R CA -0.677 55.413 56.100 -0.017 0.000 0.895 14 R CB 1.877 32.069 30.300 -0.180 0.000 1.191 14 R HN 0.727 nan 8.270 nan 0.000 0.444 15 L N 1.507 122.772 121.223 0.069 0.000 2.628 15 L HA 0.241 4.580 4.340 -0.002 0.000 0.229 15 L C 0.265 177.188 176.870 0.089 0.000 1.137 15 L CA 0.150 55.035 54.840 0.074 0.000 0.909 15 L CB -0.063 42.020 42.059 0.041 0.000 1.137 15 L HN 0.338 nan 8.230 nan 0.000 0.470 16 K N 0.737 121.212 120.400 0.125 0.000 2.375 16 K HA 0.463 4.782 4.320 -0.002 0.000 0.249 16 K C -0.409 176.306 176.600 0.192 0.000 0.942 16 K CA -0.552 55.807 56.287 0.119 0.000 0.806 16 K CB 1.524 34.077 32.500 0.088 0.000 1.227 16 K HN -0.106 nan 8.250 nan 0.000 0.430 17 I N 5.011 125.660 120.570 0.131 0.000 2.845 17 I HA -0.024 4.145 4.170 -0.002 0.000 0.296 17 I C -0.195 176.066 176.117 0.240 0.000 1.216 17 I CA 0.643 62.020 61.300 0.127 0.000 1.438 17 I CB -0.142 37.868 38.000 0.017 0.000 1.342 17 I HN 0.660 nan 8.210 nan 0.000 0.577 18 Y N 4.243 124.646 120.300 0.173 0.000 2.677 18 Y HA 0.659 5.208 4.550 -0.002 0.000 0.334 18 Y C -1.142 174.867 175.900 0.181 0.000 1.154 18 Y CA -1.592 56.603 58.100 0.158 0.000 1.070 18 Y CB 0.939 39.455 38.460 0.092 0.000 1.294 18 Y HN 0.248 nan 8.280 nan 0.000 0.475 19 K N 2.046 122.568 120.400 0.205 0.000 2.159 19 K HA 0.223 4.542 4.320 -0.002 0.000 0.266 19 K C -0.920 175.752 176.600 0.120 0.000 0.975 19 K CA -0.831 55.455 56.287 -0.001 0.000 0.865 19 K CB 1.234 33.689 32.500 -0.075 0.000 1.087 19 K HN 0.862 nan 8.250 nan 0.000 0.446 20 D N 0.413 120.813 120.400 0.001 0.000 2.398 20 D HA -0.079 4.560 4.640 -0.002 0.000 0.264 20 D C 1.173 177.499 176.300 0.043 0.000 1.263 20 D CA -0.163 53.908 54.000 0.117 0.000 1.037 20 D CB 0.006 40.871 40.800 0.109 0.000 1.101 20 D HN 0.567 nan 8.370 nan 0.000 0.551 21 T N -3.172 111.415 114.554 0.055 0.000 2.929 21 T HA -0.131 4.218 4.350 -0.002 0.000 0.271 21 T C 1.028 175.684 174.700 -0.073 0.000 1.085 21 T CA 0.899 63.003 62.100 0.007 0.000 1.125 21 T CB -0.238 68.650 68.868 0.033 0.000 0.874 21 T HN 0.395 nan 8.240 nan 0.000 0.494 22 E N 0.760 120.867 120.200 -0.155 0.000 2.474 22 E HA 0.260 4.609 4.350 -0.002 0.000 0.195 22 E C 1.604 177.838 176.600 -0.611 0.000 1.039 22 E CA 0.551 56.730 56.400 -0.369 0.000 0.881 22 E CB 0.244 29.671 29.700 -0.455 0.000 0.970 22 E HN 0.736 nan 8.360 nan 0.000 0.486 23 G N 1.118 109.663 108.800 -0.424 0.000 2.157 23 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.239 23 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.239 23 G C -0.275 174.369 174.900 -0.427 0.000 0.982 23 G CA -0.123 44.744 45.100 -0.387 0.000 0.650 23 G HN 0.135 nan 8.290 nan 0.000 0.527 24 Y N -0.122 120.058 120.300 -0.199 0.000 2.310 24 Y HA 0.631 5.180 4.550 -0.002 0.000 0.326 24 Y C 0.767 176.495 175.900 -0.286 0.000 1.151 24 Y CA -1.929 56.019 58.100 -0.254 0.000 1.195 24 Y CB 0.409 38.789 38.460 -0.133 0.000 1.210 24 Y HN 0.152 nan 8.280 nan 0.000 0.483 25 Y N 1.508 121.854 120.300 0.077 0.000 2.632 25 Y HA 0.221 4.770 4.550 -0.002 0.000 0.329 25 Y C 0.667 176.479 175.900 -0.147 0.000 1.174 25 Y CA 0.149 58.215 58.100 -0.057 0.000 1.469 25 Y CB -0.026 38.419 38.460 -0.024 0.000 1.242 25 Y HN 0.525 nan 8.280 nan 0.000 0.540 26 T N 4.527 118.975 114.554 -0.177 0.000 2.864 26 T HA 0.730 5.079 4.350 -0.002 0.000 0.299 26 T C -1.212 173.245 174.700 -0.405 0.000 1.166 26 T CA -0.724 61.155 62.100 -0.369 0.000 1.007 26 T CB 2.134 70.609 68.868 -0.655 0.000 1.219 26 T HN 0.511 nan 8.240 nan 0.000 0.506 27 I N -0.502 120.014 120.570 -0.091 0.000 3.093 27 I HA 0.571 4.740 4.170 -0.002 0.000 0.308 27 I C 0.589 176.883 176.117 0.296 0.000 1.303 27 I CA 0.325 61.719 61.300 0.156 0.000 0.975 27 I CB 1.602 39.680 38.000 0.130 0.000 1.286 27 I HN 0.912 nan 8.210 nan 0.000 0.459 28 G N 4.486 113.461 108.800 0.291 0.000 2.561 28 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.289 28 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.289 28 G C -0.052 174.952 174.900 0.174 0.000 1.169 28 G CA 0.393 45.604 45.100 0.185 0.000 0.980 28 G HN 0.749 nan 8.290 nan 0.000 0.550 29 I N 2.674 123.298 120.570 0.090 0.000 2.325 29 I HA 0.472 4.641 4.170 -0.002 0.000 0.285 29 I C 1.441 177.681 176.117 0.206 0.000 1.128 29 I CA 0.803 62.075 61.300 -0.047 0.000 1.261 29 I CB 0.128 37.757 38.000 -0.618 0.000 1.529 29 I HN 1.777 nan 8.210 nan 0.000 0.557 30 G N 2.642 111.637 108.800 0.325 0.000 2.153 30 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.252 30 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.252 30 G C 0.217 175.276 174.900 0.266 0.000 0.994 30 G CA -0.013 45.322 45.100 0.392 0.000 0.698 30 G HN 0.718 nan 8.290 nan 0.000 0.521 31 H N -0.109 119.053 119.070 0.154 0.000 3.067 31 H HA 0.507 5.062 4.556 -0.002 0.000 0.265 31 H C 0.721 176.043 175.328 -0.011 0.000 1.234 31 H CA -0.776 55.304 56.048 0.053 0.000 1.452 31 H CB 0.218 30.034 29.762 0.089 0.000 1.527 31 H HN 0.333 nan 8.280 nan 0.000 0.486 32 L N 5.727 126.713 121.223 -0.395 0.000 2.534 32 L HA 0.015 4.354 4.340 -0.002 0.000 0.271 32 L C -0.049 176.627 176.870 -0.322 0.000 1.178 32 L CA 0.574 55.244 54.840 -0.283 0.000 0.907 32 L CB 0.128 42.040 42.059 -0.244 0.000 1.164 32 L HN 0.841 nan 8.230 nan 0.000 0.482 33 L N 3.128 124.282 121.223 -0.116 0.000 2.130 33 L HA 0.217 4.556 4.340 -0.002 0.000 0.200 33 L C 0.903 177.750 176.870 -0.038 0.000 1.075 33 L CA 0.901 55.726 54.840 -0.025 0.000 0.768 33 L CB -0.128 41.965 42.059 0.056 0.000 0.933 33 L HN 0.800 nan 8.230 nan 0.000 0.451 34 T N -2.150 112.388 114.554 -0.027 0.000 2.830 34 T HA 0.208 4.557 4.350 -0.002 0.000 0.322 34 T C -0.351 174.269 174.700 -0.133 0.000 1.501 34 T CA -0.652 61.414 62.100 -0.056 0.000 1.036 34 T CB 1.641 70.522 68.868 0.023 0.000 1.379 34 T HN -0.029 nan 8.240 nan 0.000 0.493 35 K N 0.970 121.216 120.400 -0.257 0.000 2.393 35 K HA 0.208 4.527 4.320 -0.002 0.000 0.193 35 K C 0.908 177.457 176.600 -0.085 0.000 1.026 35 K CA -0.052 55.952 56.287 -0.471 0.000 1.064 35 K CB 0.342 32.464 32.500 -0.630 0.000 0.833 35 K HN 0.503 nan 8.250 nan 0.000 0.521 36 S N 1.572 117.275 115.700 0.005 0.000 2.572 36 S HA 0.102 4.571 4.470 -0.002 0.000 0.279 36 S C -1.855 172.851 174.600 0.178 0.000 1.341 36 S CA -1.314 56.935 58.200 0.081 0.000 1.043 36 S CB 0.773 64.013 63.200 0.068 0.000 0.887 36 S HN -0.079 nan 8.310 nan 0.000 0.516 37 P HA 0.075 nan 4.420 nan 0.000 0.237 37 P C 0.101 177.584 177.300 0.305 0.000 1.178 37 P CA 0.302 63.508 63.100 0.178 0.000 0.766 37 P CB -0.019 31.743 31.700 0.103 0.000 0.876 38 S N 0.391 116.230 115.700 0.231 0.000 2.474 38 S HA 0.145 4.614 4.470 -0.002 0.000 0.276 38 S C 1.055 175.690 174.600 0.058 0.000 1.227 38 S CA -0.675 57.617 58.200 0.152 0.000 1.050 38 S CB -0.014 63.225 63.200 0.066 0.000 0.939 38 S HN -0.108 nan 8.310 nan 0.000 0.490 39 L N 5.866 127.042 121.223 -0.079 0.000 2.265 39 L HA 0.042 4.381 4.340 -0.002 0.000 0.215 39 L C 1.758 178.455 176.870 -0.289 0.000 1.117 39 L CA 1.708 56.250 54.840 -0.496 0.000 0.782 39 L CB -0.568 41.278 42.059 -0.355 0.000 0.914 39 L HN 0.667 nan 8.230 nan 0.000 0.441 40 N N -0.210 118.413 118.700 -0.127 0.000 2.290 40 N HA 0.008 4.747 4.740 -0.002 0.000 0.179 40 N C 1.821 177.288 175.510 -0.072 0.000 1.016 40 N CA 1.158 54.156 53.050 -0.088 0.000 0.871 40 N CB -0.085 38.376 38.487 -0.044 0.000 0.987 40 N HN 0.479 nan 8.380 nan 0.000 0.431 41 A N 1.088 123.879 122.820 -0.049 0.000 1.972 41 A HA 0.007 4.326 4.320 -0.002 0.000 0.219 41 A C 2.325 179.885 177.584 -0.040 0.000 1.169 41 A CA 1.786 53.809 52.037 -0.023 0.000 0.635 41 A CB -0.526 18.481 19.000 0.012 0.000 0.810 41 A HN 0.307 nan 8.150 nan 0.000 0.446 42 A N -0.201 122.559 122.820 -0.100 0.000 1.872 42 A HA -0.099 4.220 4.320 -0.002 0.000 0.214 42 A C 2.090 179.612 177.584 -0.104 0.000 1.187 42 A CA 1.732 53.696 52.037 -0.122 0.000 0.614 42 A CB -0.402 18.395 19.000 -0.340 0.000 0.826 42 A HN 0.495 nan 8.150 nan 0.000 0.442 43 K N -0.754 119.568 120.400 -0.130 0.000 2.103 43 K HA -0.099 4.220 4.320 -0.002 0.000 0.207 43 K C 1.726 178.300 176.600 -0.042 0.000 1.048 43 K CA 1.186 57.425 56.287 -0.080 0.000 0.930 43 K CB -0.277 32.176 32.500 -0.078 0.000 0.716 43 K HN 0.280 nan 8.250 nan 0.000 0.444 44 L N 1.396 122.597 121.223 -0.038 0.000 2.027 44 L HA -0.151 4.188 4.340 -0.002 0.000 0.206 44 L C 2.172 179.037 176.870 -0.009 0.000 1.074 44 L CA 1.742 56.570 54.840 -0.020 0.000 0.745 44 L CB -0.691 41.358 42.059 -0.017 0.000 0.898 44 L HN 0.135 nan 8.230 nan 0.000 0.433 45 E N -0.648 119.549 120.200 -0.006 0.000 2.085 45 E HA -0.226 4.123 4.350 -0.002 0.000 0.194 45 E C 2.214 178.830 176.600 0.027 0.000 0.994 45 E CA 0.933 57.341 56.400 0.013 0.000 0.801 45 E CB -0.444 29.267 29.700 0.019 0.000 0.743 45 E HN 0.272 nan 8.360 nan 0.000 0.453 46 L N 1.744 122.977 121.223 0.017 0.000 2.017 46 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 46 L C 1.539 178.413 176.870 0.007 0.000 1.073 46 L CA 1.930 56.782 54.840 0.021 0.000 0.745 46 L CB -0.504 41.560 42.059 0.009 0.000 0.894 46 L HN -0.082 nan 8.230 nan 0.000 0.432 47 D N -0.445 119.955 120.400 -0.001 0.000 2.144 47 D HA -0.214 4.425 4.640 -0.002 0.000 0.200 47 D C 2.134 178.434 176.300 -0.000 0.000 0.978 47 D CA 1.338 55.336 54.000 -0.003 0.000 0.833 47 D CB -0.047 40.749 40.800 -0.006 0.000 0.961 47 D HN 0.401 nan 8.370 nan 0.000 0.470 48 K N 0.657 121.059 120.400 0.003 0.000 2.097 48 K HA -0.052 4.267 4.320 -0.002 0.000 0.205 48 K C 1.918 178.523 176.600 0.008 0.000 1.050 48 K CA 1.211 57.501 56.287 0.006 0.000 0.938 48 K CB 0.020 32.526 32.500 0.009 0.000 0.718 48 K HN 0.017 nan 8.250 nan 0.000 0.442 49 A N 0.888 123.715 122.820 0.012 0.000 1.929 49 A HA -0.057 4.262 4.320 -0.002 0.000 0.216 49 A C 1.917 179.488 177.584 -0.022 0.000 1.176 49 A CA 1.046 53.084 52.037 0.001 0.000 0.628 49 A CB -0.250 18.753 19.000 0.005 0.000 0.816 49 A HN 0.291 nan 8.150 nan 0.000 0.444 50 I N -1.444 119.115 120.570 -0.018 0.000 2.852 50 I HA 0.114 4.283 4.170 -0.002 0.000 0.264 50 I C 1.788 177.900 176.117 -0.009 0.000 1.179 50 I CA 1.329 62.619 61.300 -0.017 0.000 1.480 50 I CB -1.347 36.645 38.000 -0.013 0.000 1.111 50 I HN 0.519 nan 8.210 nan 0.000 0.441 51 G N 2.743 111.540 108.800 -0.005 0.000 2.137 51 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.237 51 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.237 51 G C 0.358 175.257 174.900 -0.003 0.000 1.002 51 G CA 0.440 45.538 45.100 -0.003 0.000 0.702 51 G HN 0.610 nan 8.290 nan 0.000 0.515 52 R N -2.003 118.495 120.500 -0.003 0.000 2.712 52 R HA 0.513 4.852 4.340 -0.002 0.000 0.272 52 R C -1.100 175.198 176.300 -0.003 0.000 1.032 52 R CA -0.931 55.168 56.100 -0.003 0.000 0.874 52 R CB 0.203 30.502 30.300 -0.002 0.000 1.256 52 R HN 0.015 nan 8.270 nan 0.000 0.468 53 N N 0.662 119.360 118.700 -0.003 0.000 2.399 53 N HA 0.045 4.784 4.740 -0.002 0.000 0.259 53 N C 0.552 176.060 175.510 -0.004 0.000 1.160 53 N CA 0.384 53.431 53.050 -0.004 0.000 0.946 53 N CB 1.277 39.761 38.487 -0.004 0.000 1.156 53 N HN 0.679 nan 8.380 nan 0.000 0.489 54 T N -0.029 114.522 114.554 -0.004 0.000 3.037 54 T HA 0.070 4.419 4.350 -0.002 0.000 0.252 54 T C 0.807 175.505 174.700 -0.003 0.000 1.073 54 T CA -0.126 61.973 62.100 -0.002 0.000 1.091 54 T CB -0.084 68.784 68.868 0.000 0.000 0.935 54 T HN 0.491 nan 8.240 nan 0.000 0.488 55 N N 1.100 119.795 118.700 -0.008 0.000 2.735 55 N HA -0.165 4.575 4.740 -0.002 0.000 0.248 55 N C 0.987 176.491 175.510 -0.010 0.000 1.083 55 N CA 1.400 54.444 53.050 -0.011 0.000 0.703 55 N CB -1.587 36.896 38.487 -0.006 0.000 1.005 55 N HN 1.131 nan 8.380 nan 0.000 0.550 56 G N -3.114 105.679 108.800 -0.012 0.000 2.179 56 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.260 56 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.260 56 G C -0.054 174.856 174.900 0.015 0.000 0.977 56 G CA 0.460 45.556 45.100 -0.007 0.000 0.641 56 G HN 0.863 nan 8.290 nan 0.000 0.533 57 V N 1.624 121.547 119.914 0.016 0.000 2.789 57 V HA 0.793 4.912 4.120 -0.002 0.000 0.311 57 V C 0.382 176.489 176.094 0.022 0.000 1.073 57 V CA -0.376 61.939 62.300 0.026 0.000 0.921 57 V CB 1.973 33.809 31.823 0.022 0.000 1.009 57 V HN 0.765 nan 8.190 nan 0.000 0.426 58 I N 0.768 121.356 120.570 0.030 0.000 3.206 58 I HA 0.910 5.079 4.170 -0.002 0.000 0.313 58 I C 0.212 176.343 176.117 0.024 0.000 1.103 58 I CA -0.609 60.705 61.300 0.024 0.000 0.985 58 I CB 2.514 40.529 38.000 0.025 0.000 1.240 58 I HN 0.663 nan 8.210 nan 0.000 0.464 59 T N -1.159 113.406 114.554 0.019 0.000 2.897 59 T HA 0.335 4.684 4.350 -0.002 0.000 0.278 59 T C 0.749 175.462 174.700 0.021 0.000 0.981 59 T CA -0.464 61.646 62.100 0.017 0.000 0.973 59 T CB 1.743 70.618 68.868 0.012 0.000 1.092 59 T HN 0.892 nan 8.240 nan 0.000 0.543 60 K N 0.051 120.461 120.400 0.018 0.000 2.057 60 K HA -0.160 4.159 4.320 -0.002 0.000 0.207 60 K C 1.520 178.137 176.600 0.028 0.000 1.049 60 K CA 1.811 58.110 56.287 0.021 0.000 0.931 60 K CB -0.393 32.115 32.500 0.013 0.000 0.714 60 K HN 0.592 nan 8.250 nan 0.000 0.440 61 D N 0.715 121.127 120.400 0.021 0.000 2.123 61 D HA -0.154 4.485 4.640 -0.002 0.000 0.196 61 D C 1.679 177.996 176.300 0.029 0.000 0.992 61 D CA 1.286 55.299 54.000 0.022 0.000 0.833 61 D CB -0.044 40.763 40.800 0.012 0.000 0.954 61 D HN 0.368 nan 8.370 nan 0.000 0.455 62 E N 0.238 120.452 120.200 0.023 0.000 2.077 62 E HA -0.114 4.235 4.350 -0.002 0.000 0.193 62 E C 2.088 178.706 176.600 0.029 0.000 0.989 62 E CA 0.986 57.397 56.400 0.018 0.000 0.800 62 E CB -0.054 29.652 29.700 0.009 0.000 0.746 62 E HN 0.211 nan 8.360 nan 0.000 0.452 63 A N 1.286 124.132 122.820 0.044 0.000 1.902 63 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 63 A C 1.913 179.573 177.584 0.127 0.000 1.181 63 A CA 1.549 53.627 52.037 0.068 0.000 0.623 63 A CB -0.399 18.635 19.000 0.056 0.000 0.818 63 A HN 0.152 nan 8.150 nan 0.000 0.443 64 E N -0.724 119.551 120.200 0.126 0.000 2.204 64 E HA -0.153 4.196 4.350 -0.002 0.000 0.194 64 E C 2.042 178.756 176.600 0.189 0.000 0.989 64 E CA 1.161 57.681 56.400 0.199 0.000 0.824 64 E CB -0.047 29.731 29.700 0.130 0.000 0.756 64 E HN 0.661 nan 8.360 nan 0.000 0.477 65 K N 0.831 121.296 120.400 0.109 0.000 2.062 65 K HA -0.093 4.226 4.320 -0.002 0.000 0.205 65 K C 2.012 178.669 176.600 0.096 0.000 1.051 65 K CA 0.706 57.040 56.287 0.078 0.000 0.941 65 K CB 0.055 32.576 32.500 0.035 0.000 0.719 65 K HN 0.075 nan 8.250 nan 0.000 0.440 66 L N 0.339 121.608 121.223 0.076 0.000 2.083 66 L HA -0.162 4.177 4.340 -0.002 0.000 0.209 66 L C 2.400 179.419 176.870 0.249 0.000 1.083 66 L CA 0.800 55.659 54.840 0.032 0.000 0.752 66 L CB -0.471 41.484 42.059 -0.173 0.000 0.899 66 L HN 0.209 nan 8.230 nan 0.000 0.433 67 F N 1.487 121.528 119.950 0.151 0.000 2.102 67 F HA -0.202 4.324 4.527 -0.001 0.000 0.298 67 F C 2.452 178.446 175.800 0.324 0.000 1.105 67 F CA 1.434 59.600 58.000 0.278 0.000 1.239 67 F CB -0.568 38.582 39.000 0.250 0.000 0.991 67 F HN 0.109 nan 8.300 nan 0.000 0.474 68 N N 0.574 119.416 118.700 0.236 0.000 2.104 68 N HA -0.209 4.530 4.740 -0.002 0.000 0.190 68 N C 1.832 177.424 175.510 0.137 0.000 1.024 68 N CA 1.699 54.844 53.050 0.159 0.000 0.853 68 N CB -0.545 37.989 38.487 0.079 0.000 1.008 68 N HN 0.534 nan 8.380 nan 0.000 0.424 69 Q N 0.290 120.171 119.800 0.135 0.000 2.084 69 Q HA -0.101 4.238 4.340 -0.002 0.000 0.202 69 Q C 1.078 177.154 176.000 0.127 0.000 0.978 69 Q CA 1.080 56.947 55.803 0.108 0.000 0.844 69 Q CB -0.006 28.783 28.738 0.084 0.000 0.898 69 Q HN 0.341 nan 8.270 nan 0.000 0.426 70 D N -0.036 120.489 120.400 0.209 0.000 2.149 70 D HA -0.092 4.547 4.640 -0.002 0.000 0.201 70 D C 1.985 178.416 176.300 0.219 0.000 0.972 70 D CA 0.741 54.867 54.000 0.210 0.000 0.835 70 D CB -0.015 40.967 40.800 0.303 0.000 0.966 70 D HN 0.043 nan 8.370 nan 0.000 0.476 71 V N 1.111 121.124 119.914 0.166 0.000 2.307 71 V HA -0.229 3.890 4.120 -0.002 0.000 0.245 71 V C 2.160 178.242 176.094 -0.021 0.000 1.045 71 V CA 1.839 64.121 62.300 -0.030 0.000 1.024 71 V CB -0.442 31.044 31.823 -0.561 0.000 0.651 71 V HN 0.084 nan 8.190 nan 0.000 0.449 72 D N 0.266 120.676 120.400 0.017 0.000 2.123 72 D HA -0.159 4.480 4.640 -0.002 0.000 0.196 72 D C 2.100 178.405 176.300 0.009 0.000 0.992 72 D CA 1.589 55.601 54.000 0.020 0.000 0.833 72 D CB -0.148 40.679 40.800 0.045 0.000 0.954 72 D HN 0.369 nan 8.370 nan 0.000 0.455 73 A N 0.419 123.254 122.820 0.025 0.000 1.902 73 A HA 0.045 4.364 4.320 -0.002 0.000 0.217 73 A C 2.377 179.955 177.584 -0.010 0.000 1.181 73 A CA 2.202 54.243 52.037 0.007 0.000 0.623 73 A CB -1.084 17.924 19.000 0.012 0.000 0.818 73 A HN 0.323 nan 8.150 nan 0.000 0.443 74 A N -0.413 122.413 122.820 0.011 0.000 1.865 74 A HA -0.046 4.274 4.320 -0.002 0.000 0.217 74 A C 2.244 179.801 177.584 -0.046 0.000 1.191 74 A CA 1.949 53.992 52.037 0.009 0.000 0.623 74 A CB -1.140 17.920 19.000 0.100 0.000 0.826 74 A HN 0.431 nan 8.150 nan 0.000 0.444 75 V N -0.076 119.800 119.914 -0.063 0.000 2.255 75 V HA -0.316 3.803 4.120 -0.002 0.000 0.247 75 V C 2.654 178.651 176.094 -0.163 0.000 1.051 75 V CA 2.443 64.658 62.300 -0.143 0.000 1.018 75 V CB -0.861 30.899 31.823 -0.105 0.000 0.641 75 V HN 0.529 nan 8.190 nan 0.000 0.445 76 R N -0.082 120.362 120.500 -0.093 0.000 2.105 76 R HA -0.127 4.212 4.340 -0.002 0.000 0.239 76 R C 2.444 178.696 176.300 -0.080 0.000 1.135 76 R CA 1.472 57.525 56.100 -0.078 0.000 0.967 76 R CB -0.781 29.494 30.300 -0.042 0.000 0.861 76 R HN 0.624 nan 8.270 nan 0.000 0.442 77 G N 0.675 109.433 108.800 -0.070 0.000 2.408 77 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.217 77 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.217 77 G C 1.407 176.260 174.900 -0.078 0.000 1.150 77 G CA 0.469 45.532 45.100 -0.061 0.000 0.776 77 G HN 0.176 nan 8.290 nan 0.000 0.542 78 I N 0.444 120.942 120.570 -0.121 0.000 2.179 78 I HA -0.121 4.048 4.170 -0.002 0.000 0.242 78 I C 2.527 178.548 176.117 -0.159 0.000 1.088 78 I CA 0.810 62.019 61.300 -0.152 0.000 1.357 78 I CB -0.107 37.724 38.000 -0.282 0.000 1.051 78 I HN 0.111 nan 8.210 nan 0.000 0.409 79 L N -0.234 120.870 121.223 -0.198 0.000 2.362 79 L HA -0.108 4.231 4.340 -0.002 0.000 0.219 79 L C 2.397 179.224 176.870 -0.070 0.000 1.134 79 L CA 0.916 55.671 54.840 -0.142 0.000 0.807 79 L CB -0.501 41.471 42.059 -0.145 0.000 0.927 79 L HN 0.153 nan 8.230 nan 0.000 0.447 80 R N -0.537 119.926 120.500 -0.062 0.000 2.254 80 R HA 0.068 4.407 4.340 -0.002 0.000 0.195 80 R C 0.703 176.987 176.300 -0.028 0.000 0.957 80 R CA -0.129 55.949 56.100 -0.037 0.000 1.024 80 R CB 0.138 30.418 30.300 -0.034 0.000 0.952 80 R HN 0.237 nan 8.270 nan 0.000 0.484 81 N N 0.687 119.368 118.700 -0.032 0.000 2.444 81 N HA 0.053 4.792 4.740 -0.002 0.000 0.271 81 N C 0.446 175.952 175.510 -0.007 0.000 1.069 81 N CA 0.113 53.152 53.050 -0.018 0.000 0.965 81 N CB 1.727 40.203 38.487 -0.019 0.000 1.092 81 N HN 0.042 nan 8.380 nan 0.000 0.476 82 A N 4.358 127.177 122.820 -0.002 0.000 2.019 82 A HA -0.132 4.187 4.320 -0.002 0.000 0.219 82 A C 1.899 179.490 177.584 0.011 0.000 1.164 82 A CA 1.434 53.474 52.037 0.005 0.000 0.644 82 A CB 0.010 19.012 19.000 0.003 0.000 0.805 82 A HN 0.720 nan 8.150 nan 0.000 0.449 83 K N -0.774 119.632 120.400 0.012 0.000 2.211 83 K HA 0.283 4.602 4.320 -0.002 0.000 0.201 83 K C 1.634 178.251 176.600 0.028 0.000 1.052 83 K CA 0.537 56.835 56.287 0.018 0.000 0.973 83 K CB -0.068 32.442 32.500 0.018 0.000 0.766 83 K HN 0.452 nan 8.250 nan 0.000 0.466 84 L N 0.221 121.460 121.223 0.026 0.000 2.168 84 L HA 0.051 4.390 4.340 -0.002 0.000 0.203 84 L C 2.319 179.232 176.870 0.071 0.000 1.078 84 L CA 0.660 55.527 54.840 0.044 0.000 0.780 84 L CB -0.262 41.810 42.059 0.022 0.000 0.939 84 L HN 0.066 nan 8.230 nan 0.000 0.451 85 K N 0.719 121.143 120.400 0.041 0.000 2.059 85 K HA -0.199 4.120 4.320 -0.002 0.000 0.212 85 K C -0.580 176.087 176.600 0.112 0.000 1.050 85 K CA 1.907 58.230 56.287 0.060 0.000 0.927 85 K CB -0.747 31.766 32.500 0.022 0.000 0.714 85 K HN 0.178 nan 8.250 nan 0.000 0.447 86 P HA -0.099 nan 4.420 nan 0.000 0.219 86 P C 1.361 178.715 177.300 0.090 0.000 1.150 86 P CA 0.862 64.006 63.100 0.074 0.000 0.814 86 P CB 0.064 31.790 31.700 0.044 0.000 0.787 87 V N -0.983 118.990 119.914 0.098 0.000 2.261 87 V HA -0.278 3.841 4.120 -0.002 0.000 0.246 87 V C 2.370 178.550 176.094 0.144 0.000 1.047 87 V CA 1.781 64.142 62.300 0.101 0.000 1.015 87 V CB -1.566 30.310 31.823 0.087 0.000 0.642 87 V HN 0.009 nan 8.190 nan 0.000 0.446 88 Y N 1.502 121.833 120.300 0.052 0.000 2.114 88 Y HA -0.312 4.236 4.550 -0.003 0.000 0.282 88 Y C 2.424 178.355 175.900 0.052 0.000 1.165 88 Y CA 2.260 60.394 58.100 0.057 0.000 1.148 88 Y CB -0.355 38.130 38.460 0.040 0.000 0.972 88 Y HN 0.301 nan 8.280 nan 0.000 0.504 89 D N -0.862 119.661 120.400 0.204 0.000 2.178 89 D HA -0.171 4.468 4.640 -0.002 0.000 0.201 89 D C 2.420 178.743 176.300 0.038 0.000 0.980 89 D CA 1.583 55.652 54.000 0.116 0.000 0.842 89 D CB -0.453 40.416 40.800 0.114 0.000 0.948 89 D HN 0.494 nan 8.370 nan 0.000 0.472 90 S N -0.627 115.101 115.700 0.046 0.000 2.453 90 S HA -0.016 4.453 4.470 -0.002 0.000 0.231 90 S C 1.052 175.682 174.600 0.049 0.000 1.005 90 S CA 0.023 58.249 58.200 0.043 0.000 0.949 90 S CB -0.142 63.088 63.200 0.050 0.000 0.774 90 S HN 0.097 nan 8.310 nan 0.000 0.510 91 L N 2.686 123.912 121.223 0.005 0.000 2.416 91 L HA 0.388 4.727 4.340 -0.002 0.000 0.262 91 L C 0.631 177.461 176.870 -0.066 0.000 1.093 91 L CA -0.972 53.877 54.840 0.014 0.000 0.801 91 L CB 0.507 42.551 42.059 -0.025 0.000 1.191 91 L HN 0.383 nan 8.230 nan 0.000 0.459 92 D N 0.727 121.089 120.400 -0.063 0.000 2.414 92 D HA 0.091 4.730 4.640 -0.002 0.000 0.251 92 D C 0.759 176.959 176.300 -0.167 0.000 1.252 92 D CA -0.137 53.802 54.000 -0.101 0.000 0.999 92 D CB 1.249 41.985 40.800 -0.106 0.000 1.093 92 D HN 0.559 nan 8.370 nan 0.000 0.515 93 A N 0.312 123.047 122.820 -0.142 0.000 1.933 93 A HA -0.101 4.218 4.320 -0.002 0.000 0.218 93 A C 2.389 179.858 177.584 -0.191 0.000 1.175 93 A CA 1.500 53.458 52.037 -0.132 0.000 0.628 93 A CB -0.894 18.079 19.000 -0.044 0.000 0.814 93 A HN 0.426 nan 8.150 nan 0.000 0.444 94 V N -0.031 119.698 119.914 -0.308 0.000 2.307 94 V HA -0.252 3.867 4.120 -0.002 0.000 0.245 94 V C 2.585 178.345 176.094 -0.558 0.000 1.045 94 V CA 2.200 64.139 62.300 -0.600 0.000 1.024 94 V CB -0.830 30.491 31.823 -0.836 0.000 0.651 94 V HN 0.525 nan 8.190 nan 0.000 0.449 95 R N -0.340 119.906 120.500 -0.422 0.000 2.115 95 R HA -0.085 4.254 4.340 -0.002 0.000 0.230 95 R C 2.517 178.684 176.300 -0.222 0.000 1.111 95 R CA 1.077 56.977 56.100 -0.334 0.000 0.976 95 R CB -0.321 29.880 30.300 -0.166 0.000 0.870 95 R HN 0.475 nan 8.270 nan 0.000 0.445 96 R N 0.369 120.726 120.500 -0.238 0.000 2.081 96 R HA -0.093 4.246 4.340 -0.002 0.000 0.235 96 R C 2.318 178.572 176.300 -0.075 0.000 1.131 96 R CA 1.442 57.385 56.100 -0.261 0.000 0.960 96 R CB -0.321 29.678 30.300 -0.502 0.000 0.856 96 R HN 0.200 nan 8.270 nan 0.000 0.436 97 A N 1.004 123.749 122.820 -0.125 0.000 1.933 97 A HA -0.106 4.213 4.320 -0.002 0.000 0.218 97 A C 2.313 179.814 177.584 -0.138 0.000 1.175 97 A CA 1.650 53.651 52.037 -0.059 0.000 0.628 97 A CB -0.524 18.514 19.000 0.064 0.000 0.814 97 A HN 0.408 nan 8.150 nan 0.000 0.444 98 A N -0.754 121.856 122.820 -0.350 0.000 1.969 98 A HA 0.034 4.353 4.320 -0.002 0.000 0.218 98 A C 2.091 179.518 177.584 -0.263 0.000 1.169 98 A CA 1.576 53.293 52.037 -0.533 0.000 0.635 98 A CB -0.468 17.712 19.000 -1.367 0.000 0.810 98 A HN 0.616 nan 8.150 nan 0.000 0.445 99 L N -0.178 121.043 121.223 -0.004 0.000 2.109 99 L HA 0.007 4.346 4.340 -0.002 0.000 0.207 99 L C 2.140 179.090 176.870 0.133 0.000 1.086 99 L CA 1.402 56.391 54.840 0.247 0.000 0.760 99 L CB -0.298 41.974 42.059 0.356 0.000 0.910 99 L HN 0.417 nan 8.230 nan 0.000 0.437 100 I N -0.338 120.300 120.570 0.114 0.000 2.226 100 I HA -0.293 3.876 4.170 -0.002 0.000 0.245 100 I C 2.353 178.513 176.117 0.072 0.000 1.100 100 I CA 1.276 62.628 61.300 0.086 0.000 1.374 100 I CB -0.664 37.370 38.000 0.058 0.000 1.057 100 I HN 0.435 nan 8.210 nan 0.000 0.413 101 N N 1.564 120.281 118.700 0.029 0.000 2.036 101 N HA -0.217 4.522 4.740 -0.002 0.000 0.195 101 N C 1.980 177.556 175.510 0.110 0.000 1.037 101 N CA 1.903 54.985 53.050 0.054 0.000 0.855 101 N CB -0.144 38.365 38.487 0.037 0.000 1.033 101 N HN 0.273 nan 8.380 nan 0.000 0.423 102 M N 0.009 119.626 119.600 0.030 0.000 2.108 102 M HA -0.143 4.336 4.480 -0.002 0.000 0.261 102 M C 2.237 178.493 176.300 -0.073 0.000 1.066 102 M CA 1.131 56.357 55.300 -0.123 0.000 1.107 102 M CB -0.174 32.227 32.600 -0.332 0.000 1.356 102 M HN -0.037 nan 8.290 nan 0.000 0.406 103 V N -0.345 119.570 119.914 0.001 0.000 2.427 103 V HA -0.250 3.869 4.120 -0.002 0.000 0.248 103 V C 2.074 178.214 176.094 0.077 0.000 1.051 103 V CA 1.669 63.977 62.300 0.013 0.000 1.048 103 V CB -0.722 31.112 31.823 0.017 0.000 0.666 103 V HN 0.376 nan 8.190 nan 0.000 0.456 104 F N 0.598 120.542 119.950 -0.009 0.000 2.171 104 F HA -0.218 4.307 4.527 -0.002 0.000 0.300 104 F C 2.503 178.329 175.800 0.044 0.000 1.090 104 F CA 2.315 60.332 58.000 0.027 0.000 1.293 104 F CB -0.082 38.953 39.000 0.057 0.000 1.013 104 F HN 0.136 nan 8.300 nan 0.000 0.486 105 Q N 0.065 120.038 119.800 0.289 0.000 2.062 105 Q HA -0.133 4.206 4.340 -0.002 0.000 0.196 105 Q C 1.909 177.963 176.000 0.089 0.000 0.967 105 Q CA 1.770 57.704 55.803 0.219 0.000 0.832 105 Q CB -0.049 28.846 28.738 0.262 0.000 0.899 105 Q HN 0.594 nan 8.270 nan 0.000 0.442 106 M N -2.067 117.546 119.600 0.023 0.000 2.313 106 M HA 0.418 4.897 4.480 -0.002 0.000 0.273 106 M C 0.405 176.698 176.300 -0.012 0.000 1.049 106 M CA 0.385 55.690 55.300 0.008 0.000 1.004 106 M CB 1.208 33.801 32.600 -0.011 0.000 1.461 106 M HN 0.114 nan 8.290 nan 0.000 0.514 107 G N 1.906 110.686 108.800 -0.032 0.000 2.755 107 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.686 107 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.686 107 G C -0.061 174.823 174.900 -0.027 0.000 1.427 107 G CA 0.089 45.165 45.100 -0.039 0.000 0.873 107 G HN 0.584 nan 8.290 nan 0.000 0.580 108 E N -0.413 119.771 120.200 -0.026 0.000 2.118 108 E HA -0.160 4.189 4.350 -0.002 0.000 0.195 108 E C 2.591 179.190 176.600 -0.002 0.000 0.992 108 E CA 2.065 58.454 56.400 -0.017 0.000 0.804 108 E CB -0.131 29.556 29.700 -0.022 0.000 0.741 108 E HN 0.653 nan 8.360 nan 0.000 0.458 109 T N -0.365 114.189 114.554 0.001 0.000 2.708 109 T HA -0.110 4.239 4.350 -0.002 0.000 0.266 109 T C 1.744 176.469 174.700 0.041 0.000 1.037 109 T CA 1.120 63.230 62.100 0.015 0.000 1.146 109 T CB -0.678 68.195 68.868 0.008 0.000 0.865 109 T HN 0.376 nan 8.240 nan 0.000 0.435 110 G N 1.470 110.299 108.800 0.049 0.000 2.459 110 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.217 110 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.217 110 G C 1.720 176.727 174.900 0.179 0.000 1.183 110 G CA 1.117 46.280 45.100 0.105 0.000 0.776 110 G HN 0.425 nan 8.290 nan 0.000 0.552 111 V N 1.845 121.795 119.914 0.059 0.000 2.255 111 V HA -0.199 3.920 4.120 -0.002 0.000 0.247 111 V C 3.366 179.535 176.094 0.126 0.000 1.051 111 V CA 2.163 64.466 62.300 0.005 0.000 1.018 111 V CB -1.135 30.619 31.823 -0.115 0.000 0.641 111 V HN 0.497 nan 8.190 nan 0.000 0.445 112 A N 0.543 123.408 122.820 0.075 0.000 2.084 112 A HA -0.130 4.190 4.320 -0.002 0.000 0.221 112 A C 2.221 179.862 177.584 0.093 0.000 1.161 112 A CA 1.749 53.827 52.037 0.068 0.000 0.653 112 A CB -1.026 17.996 19.000 0.036 0.000 0.802 112 A HN 0.611 nan 8.150 nan 0.000 0.457 113 G N -2.421 106.458 108.800 0.132 0.000 2.776 113 G HA2 0.115 4.074 3.960 -0.002 0.000 0.209 113 G HA3 0.115 4.074 3.960 -0.002 0.000 0.209 113 G C 0.431 175.358 174.900 0.044 0.000 1.145 113 G CA 0.091 45.238 45.100 0.078 0.000 0.791 113 G HN 0.396 nan 8.290 nan 0.000 0.530 114 F N 1.544 121.473 119.950 -0.035 0.000 2.974 114 F HA 0.242 4.767 4.527 -0.003 0.000 0.292 114 F C 2.045 177.822 175.800 -0.038 0.000 1.209 114 F CA -0.451 57.527 58.000 -0.037 0.000 1.366 114 F CB -0.164 38.796 39.000 -0.067 0.000 1.033 114 F HN -0.058 nan 8.300 nan 0.000 0.516 115 T N -0.302 114.297 114.554 0.074 0.000 2.620 115 T HA -0.286 4.063 4.350 -0.002 0.000 0.267 115 T C 2.027 176.740 174.700 0.021 0.000 1.044 115 T CA 2.021 64.142 62.100 0.036 0.000 1.161 115 T CB -0.115 68.758 68.868 0.009 0.000 0.862 115 T HN 0.319 nan 8.240 nan 0.000 0.438 116 N N 0.907 119.611 118.700 0.007 0.000 2.120 116 N HA -0.037 4.702 4.740 -0.002 0.000 0.188 116 N C 2.205 177.719 175.510 0.006 0.000 1.024 116 N CA 1.232 54.280 53.050 -0.002 0.000 0.852 116 N CB -0.515 37.963 38.487 -0.015 0.000 1.003 116 N HN 0.355 nan 8.380 nan 0.000 0.424 117 S N 1.448 117.172 115.700 0.041 0.000 2.368 117 S HA 0.032 4.501 4.470 -0.002 0.000 0.224 117 S C 2.190 176.774 174.600 -0.027 0.000 1.029 117 S CA 0.571 58.790 58.200 0.032 0.000 0.988 117 S CB -0.302 62.968 63.200 0.116 0.000 0.838 117 S HN 0.241 nan 8.310 nan 0.000 0.462 118 L N 1.245 122.464 121.223 -0.005 0.000 2.083 118 L HA -0.090 4.249 4.340 -0.002 0.000 0.209 118 L C 2.783 179.634 176.870 -0.033 0.000 1.083 118 L CA 1.286 56.108 54.840 -0.030 0.000 0.752 118 L CB -0.475 41.588 42.059 0.007 0.000 0.899 118 L HN 0.275 nan 8.230 nan 0.000 0.433 119 R N 0.423 120.907 120.500 -0.027 0.000 2.090 119 R HA -0.113 4.226 4.340 -0.002 0.000 0.228 119 R C 2.250 178.509 176.300 -0.067 0.000 1.110 119 R CA 1.198 57.276 56.100 -0.038 0.000 0.973 119 R CB -0.098 30.184 30.300 -0.029 0.000 0.869 119 R HN 0.297 nan 8.270 nan 0.000 0.440 120 M N 0.495 120.052 119.600 -0.070 0.000 2.175 120 M HA -0.118 4.361 4.480 -0.002 0.000 0.264 120 M C 2.159 178.366 176.300 -0.155 0.000 1.063 120 M CA 1.440 56.677 55.300 -0.105 0.000 1.119 120 M CB -0.079 32.476 32.600 -0.074 0.000 1.377 120 M HN 0.150 nan 8.290 nan 0.000 0.415 121 L N -0.456 120.703 121.223 -0.106 0.000 2.056 121 L HA -0.216 4.123 4.340 -0.002 0.000 0.207 121 L C 2.616 179.425 176.870 -0.101 0.000 1.078 121 L CA 1.339 56.145 54.840 -0.055 0.000 0.749 121 L CB -0.692 41.347 42.059 -0.033 0.000 0.901 121 L HN 0.367 nan 8.230 nan 0.000 0.433 122 Q N 0.136 119.895 119.800 -0.069 0.000 2.135 122 Q HA -0.261 4.078 4.340 -0.002 0.000 0.204 122 Q C 1.947 177.869 176.000 -0.130 0.000 0.981 122 Q CA 1.587 57.357 55.803 -0.056 0.000 0.856 122 Q CB 0.066 28.786 28.738 -0.030 0.000 0.902 122 Q HN 0.543 nan 8.270 nan 0.000 0.425 123 Q N -0.172 119.516 119.800 -0.187 0.000 2.444 123 Q HA 0.015 4.354 4.340 -0.002 0.000 0.206 123 Q C -0.498 175.266 176.000 -0.393 0.000 0.948 123 Q CA 0.224 55.893 55.803 -0.223 0.000 0.946 123 Q CB 0.399 29.030 28.738 -0.179 0.000 1.027 123 Q HN 0.214 nan 8.270 nan 0.000 0.513 124 K N 0.402 120.392 120.400 -0.683 0.000 3.117 124 K HA -0.202 4.117 4.320 -0.002 0.000 0.269 124 K C -0.713 175.061 176.600 -1.376 0.000 1.098 124 K CA 0.566 55.980 56.287 -1.455 0.000 0.785 124 K CB -1.426 30.536 32.500 -0.896 0.000 1.242 124 K HN 0.277 nan 8.250 nan 0.000 0.491 125 R N 0.378 120.384 120.500 -0.824 0.000 3.171 125 R HA 0.107 4.446 4.340 -0.002 0.000 0.241 125 R C 0.695 176.851 176.300 -0.240 0.000 1.421 125 R CA -0.381 55.456 56.100 -0.439 0.000 1.444 125 R CB -0.142 30.016 30.300 -0.236 0.000 1.247 125 R HN 0.281 nan 8.270 nan 0.000 0.636 126 W N 0.891 122.192 121.300 0.002 0.000 2.333 126 W HA -0.194 4.466 4.660 -0.000 0.000 0.316 126 W C 1.280 177.812 176.519 0.022 0.000 1.215 126 W CA 0.565 57.920 57.345 0.017 0.000 1.278 126 W CB -0.138 29.342 29.460 0.032 0.000 1.154 126 W HN 0.364 nan 8.180 nan 0.000 0.486 127 D N 0.273 120.803 120.400 0.218 0.000 2.117 127 D HA -0.163 4.476 4.640 -0.002 0.000 0.197 127 D C 1.817 178.167 176.300 0.084 0.000 0.987 127 D CA 1.696 55.775 54.000 0.132 0.000 0.829 127 D CB -0.532 40.324 40.800 0.093 0.000 0.961 127 D HN 0.303 nan 8.370 nan 0.000 0.460 128 E N 0.515 120.743 120.200 0.047 0.000 2.072 128 E HA -0.095 4.254 4.350 -0.002 0.000 0.191 128 E C 2.117 178.736 176.600 0.031 0.000 0.985 128 E CA 1.064 57.475 56.400 0.019 0.000 0.801 128 E CB -0.119 29.572 29.700 -0.016 0.000 0.750 128 E HN 0.215 nan 8.360 nan 0.000 0.452 129 A N 1.547 124.394 122.820 0.045 0.000 1.933 129 A HA -0.125 4.194 4.320 -0.002 0.000 0.218 129 A C 2.408 180.043 177.584 0.085 0.000 1.175 129 A CA 1.658 53.723 52.037 0.047 0.000 0.628 129 A CB -0.700 18.329 19.000 0.049 0.000 0.814 129 A HN 0.292 nan 8.150 nan 0.000 0.444 130 A N -0.627 122.268 122.820 0.124 0.000 1.902 130 A HA -0.014 4.305 4.320 -0.002 0.000 0.217 130 A C 2.228 179.857 177.584 0.075 0.000 1.181 130 A CA 1.840 53.960 52.037 0.137 0.000 0.623 130 A CB -0.840 18.250 19.000 0.150 0.000 0.818 130 A HN 0.384 nan 8.150 nan 0.000 0.443 131 V N 0.909 120.849 119.914 0.043 0.000 2.358 131 V HA -0.228 3.891 4.120 -0.002 0.000 0.246 131 V C 2.478 178.570 176.094 -0.004 0.000 1.047 131 V CA 2.015 64.313 62.300 -0.003 0.000 1.035 131 V CB -0.876 30.945 31.823 -0.003 0.000 0.658 131 V HN 0.743 nan 8.190 nan 0.000 0.452 132 N N 0.261 118.978 118.700 0.029 0.000 2.120 132 N HA -0.128 4.611 4.740 -0.002 0.000 0.188 132 N C 1.905 177.480 175.510 0.109 0.000 1.024 132 N CA 1.333 54.408 53.050 0.042 0.000 0.852 132 N CB -0.050 38.461 38.487 0.039 0.000 1.003 132 N HN 0.417 nan 8.380 nan 0.000 0.424 133 L N 0.815 122.144 121.223 0.176 0.000 2.131 133 L HA -0.118 4.221 4.340 -0.002 0.000 0.210 133 L C 2.501 179.588 176.870 0.363 0.000 1.092 133 L CA 1.134 56.200 54.840 0.377 0.000 0.759 133 L CB -0.369 41.935 42.059 0.408 0.000 0.903 133 L HN 0.180 nan 8.230 nan 0.000 0.435 134 A N -0.352 122.494 122.820 0.043 0.000 2.119 134 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 134 A C 1.265 178.705 177.584 -0.240 0.000 1.153 134 A CA 0.752 52.554 52.037 -0.392 0.000 0.692 134 A CB -0.255 18.277 19.000 -0.781 0.000 0.799 134 A HN 0.286 nan 8.150 nan 0.000 0.458 135 K N 1.810 122.184 120.400 -0.042 0.000 2.307 135 K HA 0.258 4.577 4.320 -0.002 0.000 0.240 135 K C -0.617 176.020 176.600 0.062 0.000 1.214 135 K CA 0.234 56.519 56.287 -0.004 0.000 1.149 135 K CB -0.144 32.345 32.500 -0.018 0.000 1.668 135 K HN 0.474 nan 8.250 nan 0.000 0.314 136 S N -0.924 114.873 115.700 0.161 0.000 2.550 136 S HA 0.281 4.750 4.470 -0.002 0.000 0.270 136 S C 0.552 175.317 174.600 0.276 0.000 1.145 136 S CA -1.175 57.156 58.200 0.218 0.000 0.852 136 S CB 2.075 65.555 63.200 0.465 0.000 1.119 136 S HN 0.498 nan 8.310 nan 0.000 0.465 137 R N -0.025 120.612 120.500 0.229 0.000 2.091 137 R HA -0.137 4.202 4.340 -0.002 0.000 0.238 137 R C 1.858 178.342 176.300 0.307 0.000 1.136 137 R CA 2.137 58.368 56.100 0.217 0.000 0.959 137 R CB -0.500 29.904 30.300 0.173 0.000 0.856 137 R HN 0.805 nan 8.270 nan 0.000 0.437 138 W N 0.697 122.143 121.300 0.242 0.000 2.302 138 W HA -0.331 4.329 4.660 -0.000 0.000 0.320 138 W C 1.929 178.585 176.519 0.229 0.000 1.241 138 W CA 2.089 59.590 57.345 0.259 0.000 1.264 138 W CB -1.032 28.660 29.460 0.387 0.000 1.154 138 W HN 0.224 nan 8.180 nan 0.000 0.483 139 Y N 1.488 121.813 120.300 0.043 0.000 2.181 139 Y HA -0.237 4.312 4.550 -0.001 0.000 0.288 139 Y C 2.147 177.962 175.900 -0.140 0.000 1.146 139 Y CA 2.720 60.671 58.100 -0.248 0.000 1.164 139 Y CB -0.912 37.507 38.460 -0.069 0.000 0.982 139 Y HN 0.040 nan 8.280 nan 0.000 0.515 140 N N -0.712 118.055 118.700 0.111 0.000 2.270 140 N HA -0.153 4.586 4.740 -0.002 0.000 0.181 140 N C 1.668 177.137 175.510 -0.068 0.000 1.016 140 N CA 1.163 54.226 53.050 0.023 0.000 0.870 140 N CB -0.034 38.524 38.487 0.118 0.000 0.979 140 N HN 0.344 nan 8.380 nan 0.000 0.431 141 Q N -0.397 119.383 119.800 -0.033 0.000 2.096 141 Q HA 0.043 4.382 4.340 -0.002 0.000 0.197 141 Q C 0.542 176.486 176.000 -0.093 0.000 0.964 141 Q CA 1.127 56.912 55.803 -0.031 0.000 0.838 141 Q CB -0.135 28.629 28.738 0.043 0.000 0.906 141 Q HN 0.420 nan 8.270 nan 0.000 0.444 142 T N -1.603 112.849 114.554 -0.169 0.000 3.466 142 T HA 0.298 4.647 4.350 -0.002 0.000 0.297 142 T C -2.292 172.170 174.700 -0.396 0.000 1.640 142 T CA -1.627 60.348 62.100 -0.208 0.000 1.631 142 T CB 1.207 70.013 68.868 -0.104 0.000 0.928 142 T HN -0.098 nan 8.240 nan 0.000 0.688 143 P HA -0.106 nan 4.420 nan 0.000 0.215 143 P C 1.279 178.299 177.300 -0.466 0.000 1.153 143 P CA 1.156 63.844 63.100 -0.686 0.000 0.853 143 P CB 0.189 31.511 31.700 -0.631 0.000 0.788 144 N N -0.317 118.211 118.700 -0.286 0.000 2.142 144 N HA -0.136 4.603 4.740 -0.002 0.000 0.186 144 N C 1.988 177.389 175.510 -0.183 0.000 1.023 144 N CA 0.947 53.876 53.050 -0.201 0.000 0.852 144 N CB -0.735 37.667 38.487 -0.142 0.000 0.998 144 N HN 0.217 nan 8.380 nan 0.000 0.424 145 R N 0.884 121.285 120.500 -0.165 0.000 2.073 145 R HA 0.044 4.383 4.340 -0.002 0.000 0.229 145 R C 1.993 178.228 176.300 -0.108 0.000 1.120 145 R CA 1.253 57.306 56.100 -0.078 0.000 0.967 145 R CB -0.215 30.096 30.300 0.018 0.000 0.862 145 R HN 0.136 nan 8.270 nan 0.000 0.436 146 A N 1.626 124.214 122.820 -0.387 0.000 1.908 146 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 146 A C 2.016 179.461 177.584 -0.232 0.000 1.181 146 A CA 1.759 53.363 52.037 -0.722 0.000 0.627 146 A CB -0.388 17.792 19.000 -1.366 0.000 0.818 146 A HN 0.389 nan 8.150 nan 0.000 0.445 147 K N -0.670 119.636 120.400 -0.156 0.000 2.103 147 K HA -0.136 4.183 4.320 -0.002 0.000 0.207 147 K C 2.296 178.898 176.600 0.004 0.000 1.048 147 K CA 1.451 57.740 56.287 0.004 0.000 0.930 147 K CB -0.197 32.293 32.500 -0.016 0.000 0.716 147 K HN 0.410 nan 8.250 nan 0.000 0.444 148 R N 0.458 120.920 120.500 -0.063 0.000 2.075 148 R HA -0.083 4.256 4.340 -0.002 0.000 0.232 148 R C 2.338 178.689 176.300 0.085 0.000 1.126 148 R CA 1.191 57.221 56.100 -0.116 0.000 0.963 148 R CB -0.392 29.669 30.300 -0.398 0.000 0.858 148 R HN 0.013 nan 8.270 nan 0.000 0.435 149 V N 1.375 121.405 119.914 0.193 0.000 2.358 149 V HA -0.216 3.903 4.120 -0.002 0.000 0.246 149 V C 2.259 178.491 176.094 0.230 0.000 1.047 149 V CA 1.624 64.074 62.300 0.251 0.000 1.035 149 V CB -0.357 31.730 31.823 0.440 0.000 0.658 149 V HN 0.255 nan 8.190 nan 0.000 0.452 150 I N 0.094 120.871 120.570 0.345 0.000 2.226 150 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 150 I C 2.515 178.774 176.117 0.237 0.000 1.100 150 I CA 1.881 63.411 61.300 0.384 0.000 1.374 150 I CB -0.635 37.551 38.000 0.310 0.000 1.057 150 I HN 0.298 nan 8.210 nan 0.000 0.413 151 T N -0.147 114.486 114.554 0.132 0.000 2.833 151 T HA -0.148 4.201 4.350 -0.002 0.000 0.269 151 T C 1.874 176.584 174.700 0.017 0.000 1.054 151 T CA 1.850 63.990 62.100 0.068 0.000 1.135 151 T CB -0.294 68.594 68.868 0.032 0.000 0.869 151 T HN 0.389 nan 8.240 nan 0.000 0.466 152 T N 1.583 116.131 114.554 -0.010 0.000 2.777 152 T HA -0.001 4.348 4.350 -0.002 0.000 0.266 152 T C 1.526 176.073 174.700 -0.253 0.000 1.040 152 T CA 0.861 62.859 62.100 -0.170 0.000 1.141 152 T CB -0.406 68.347 68.868 -0.193 0.000 0.868 152 T HN 0.254 nan 8.240 nan 0.000 0.444 153 F N 1.370 121.260 119.950 -0.099 0.000 2.146 153 F HA 0.092 4.618 4.527 -0.001 0.000 0.298 153 F C 2.573 178.233 175.800 -0.233 0.000 1.096 153 F CA 0.637 58.551 58.000 -0.144 0.000 1.275 153 F CB -0.405 38.618 39.000 0.038 0.000 1.008 153 F HN -0.020 nan 8.300 nan 0.000 0.480 154 R N -0.213 120.350 120.500 0.104 0.000 2.075 154 R HA -0.124 4.215 4.340 -0.002 0.000 0.232 154 R C 2.110 178.332 176.300 -0.130 0.000 1.126 154 R CA 1.983 58.121 56.100 0.063 0.000 0.963 154 R CB -0.331 30.040 30.300 0.118 0.000 0.858 154 R HN 0.417 nan 8.270 nan 0.000 0.435 155 T N -4.571 109.884 114.554 -0.165 0.000 3.015 155 T HA 0.182 4.531 4.350 -0.002 0.000 0.250 155 T C 1.250 175.767 174.700 -0.305 0.000 1.057 155 T CA 0.571 62.555 62.100 -0.193 0.000 1.066 155 T CB 0.707 69.512 68.868 -0.105 0.000 0.959 155 T HN 0.364 nan 8.240 nan 0.000 0.488 156 G N 1.804 110.364 108.800 -0.399 0.000 2.160 156 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.251 156 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.251 156 G C 0.223 174.885 174.900 -0.397 0.000 1.008 156 G CA 0.793 45.624 45.100 -0.447 0.000 0.724 156 G HN 1.271 nan 8.290 nan 0.000 0.514 157 T N -4.677 109.672 114.554 -0.342 0.000 2.888 157 T HA 0.588 4.937 4.350 -0.002 0.000 0.288 157 T C 0.349 174.886 174.700 -0.271 0.000 1.063 157 T CA -0.534 61.391 62.100 -0.291 0.000 1.010 157 T CB 1.294 70.103 68.868 -0.098 0.000 1.214 157 T HN 0.313 nan 8.240 nan 0.000 0.533 158 W N 0.358 121.655 121.300 -0.005 0.000 3.400 158 W HA 0.247 4.907 4.660 -0.001 0.000 0.347 158 W C 0.801 177.378 176.519 0.097 0.000 1.218 158 W CA -0.629 56.749 57.345 0.055 0.000 1.837 158 W CB 0.036 29.509 29.460 0.022 0.000 1.067 158 W HN 0.725 nan 8.180 nan 0.000 0.701 159 D N 0.932 121.463 120.400 0.219 0.000 2.158 159 D HA -0.221 4.418 4.640 -0.002 0.000 0.197 159 D C 2.204 178.574 176.300 0.117 0.000 0.995 159 D CA 1.693 55.778 54.000 0.141 0.000 0.846 159 D CB -0.483 40.356 40.800 0.065 0.000 0.941 159 D HN 0.210 nan 8.370 nan 0.000 0.456 160 A N -0.699 122.186 122.820 0.109 0.000 2.168 160 A HA -0.111 4.208 4.320 -0.002 0.000 0.215 160 A C 1.122 178.587 177.584 -0.198 0.000 1.152 160 A CA 0.667 52.669 52.037 -0.059 0.000 0.716 160 A CB -0.452 18.470 19.000 -0.129 0.000 0.794 160 A HN 0.266 nan 8.150 nan 0.000 0.465 161 Y N -0.360 120.001 120.300 0.101 0.000 2.467 161 Y HA 0.273 4.822 4.550 -0.002 0.000 0.250 161 Y C 0.898 176.818 175.900 0.032 0.000 1.155 161 Y CA -0.139 58.003 58.100 0.069 0.000 1.249 161 Y CB 0.357 38.871 38.460 0.090 0.000 1.146 161 Y HN 0.112 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.487 120.400 0.145 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.338 56.287 0.086 0.000 0.838 162 K CB 0.000 32.555 32.500 0.091 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543