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 1ovh_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 0.000 175.836 176.300 -0.774 0.000 1.140 1 M CA 0.000 54.774 55.300 -0.876 0.000 0.988 1 M CB 0.000 31.633 32.600 -1.612 0.000 1.302 2 N N 2.266 120.620 118.700 -0.578 0.000 2.972 2 N HA 0.501 5.240 4.740 -0.002 0.000 0.262 2 N C -0.103 175.275 175.510 -0.220 0.000 1.478 2 N CA -0.872 52.034 53.050 -0.239 0.000 0.841 2 N CB 0.364 38.825 38.487 -0.043 0.000 1.512 2 N HN 0.570 nan 8.380 nan 0.000 0.548 3 I N -0.210 120.289 120.570 -0.119 0.000 2.248 3 I HA -0.066 4.103 4.170 -0.002 0.000 0.248 3 I C 1.185 177.121 176.117 -0.302 0.000 1.107 3 I CA 1.275 62.433 61.300 -0.237 0.000 1.373 3 I CB -0.773 37.010 38.000 -0.362 0.000 1.055 3 I HN 0.630 nan 8.210 nan 0.000 0.418 4 F N 0.828 120.691 119.950 -0.145 0.000 2.102 4 F HA -0.186 4.340 4.527 -0.001 0.000 0.298 4 F C 2.502 178.345 175.800 0.071 0.000 1.105 4 F CA 1.795 59.751 58.000 -0.073 0.000 1.239 4 F CB -0.692 38.243 39.000 -0.109 0.000 0.991 4 F HN 0.102 nan 8.300 nan 0.000 0.474 5 E N -0.128 120.147 120.200 0.124 0.000 2.106 5 E HA -0.245 4.104 4.350 -0.002 0.000 0.192 5 E C 2.164 178.733 176.600 -0.052 0.000 0.984 5 E CA 1.240 57.650 56.400 0.017 0.000 0.806 5 E CB -0.255 29.377 29.700 -0.112 0.000 0.750 5 E HN 0.428 nan 8.360 nan 0.000 0.458 6 M N 0.541 120.034 119.600 -0.179 0.000 2.099 6 M HA -0.158 4.321 4.480 -0.002 0.000 0.262 6 M C 1.976 178.227 176.300 -0.081 0.000 1.067 6 M CA 1.501 56.633 55.300 -0.280 0.000 1.124 6 M CB 0.073 32.449 32.600 -0.373 0.000 1.353 6 M HN 0.116 nan 8.290 nan 0.000 0.410 7 L N -0.330 120.866 121.223 -0.046 0.000 2.217 7 L HA -0.134 4.205 4.340 -0.002 0.000 0.211 7 L C 2.569 179.445 176.870 0.010 0.000 1.107 7 L CA 0.951 55.777 54.840 -0.023 0.000 0.783 7 L CB -0.547 41.426 42.059 -0.142 0.000 0.919 7 L HN 0.359 nan 8.230 nan 0.000 0.442 8 R N 0.715 121.256 120.500 0.068 0.000 2.148 8 R HA -0.120 4.218 4.340 -0.002 0.000 0.227 8 R C 2.089 178.384 176.300 -0.007 0.000 1.103 8 R CA 1.297 57.367 56.100 -0.049 0.000 0.983 8 R CB -0.235 30.059 30.300 -0.009 0.000 0.874 8 R HN 0.283 nan 8.270 nan 0.000 0.451 9 I N 0.613 121.217 120.570 0.056 0.000 2.233 9 I HA -0.213 3.955 4.170 -0.002 0.000 0.243 9 I C 1.378 177.560 176.117 0.109 0.000 1.093 9 I CA 1.286 62.645 61.300 0.098 0.000 1.380 9 I CB -0.203 37.916 38.000 0.197 0.000 1.067 9 I HN 0.191 nan 8.210 nan 0.000 0.413 10 D N 0.294 120.783 120.400 0.148 0.000 2.234 10 D HA -0.102 4.537 4.640 -0.002 0.000 0.205 10 D C 1.954 178.320 176.300 0.109 0.000 0.962 10 D CA 0.964 55.053 54.000 0.149 0.000 0.855 10 D CB 0.044 40.969 40.800 0.208 0.000 0.951 10 D HN 0.329 nan 8.370 nan 0.000 0.500 11 E N -0.134 120.109 120.200 0.073 0.000 2.447 11 E HA 0.237 4.586 4.350 -0.002 0.000 0.204 11 E C 1.321 177.946 176.600 0.042 0.000 0.977 11 E CA 0.349 56.809 56.400 0.100 0.000 0.950 11 E CB 0.995 30.772 29.700 0.128 0.000 0.975 11 E HN 0.156 nan 8.360 nan 0.000 0.496 12 G N 1.819 110.609 108.800 -0.017 0.000 2.750 12 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.228 12 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.228 12 G C -0.849 173.999 174.900 -0.088 0.000 1.367 12 G CA -0.064 45.002 45.100 -0.057 0.000 0.871 12 G HN 0.192 nan 8.290 nan 0.000 0.560 13 L N 0.078 121.243 121.223 -0.098 0.000 2.439 13 L HA 0.866 5.205 4.340 -0.002 0.000 0.270 13 L C -0.218 176.596 176.870 -0.093 0.000 0.972 13 L CA -0.751 54.039 54.840 -0.084 0.000 0.836 13 L CB 1.707 43.721 42.059 -0.076 0.000 1.255 13 L HN 0.827 nan 8.230 nan 0.000 0.404 14 R N 5.875 126.338 120.500 -0.061 0.000 2.574 14 R HA 0.468 4.807 4.340 -0.002 0.000 0.288 14 R C -0.260 176.078 176.300 0.063 0.000 1.004 14 R CA -0.693 55.365 56.100 -0.069 0.000 0.895 14 R CB 1.908 32.041 30.300 -0.279 0.000 1.191 14 R HN 0.747 nan 8.270 nan 0.000 0.444 15 L N 1.280 122.530 121.223 0.044 0.000 2.592 15 L HA 0.143 4.482 4.340 -0.002 0.000 0.227 15 L C 0.502 177.421 176.870 0.082 0.000 1.127 15 L CA 0.378 55.255 54.840 0.062 0.000 0.884 15 L CB -0.200 41.876 42.059 0.029 0.000 1.065 15 L HN 0.437 nan 8.230 nan 0.000 0.457 16 K N 0.451 120.919 120.400 0.113 0.000 2.318 16 K HA 0.450 4.769 4.320 -0.002 0.000 0.249 16 K C -0.335 176.388 176.600 0.206 0.000 0.942 16 K CA -0.632 55.725 56.287 0.117 0.000 0.808 16 K CB 1.755 34.304 32.500 0.083 0.000 1.189 16 K HN -0.126 nan 8.250 nan 0.000 0.428 17 I N 4.404 125.056 120.570 0.137 0.000 2.919 17 I HA -0.050 4.119 4.170 -0.002 0.000 0.303 17 I C -0.328 175.947 176.117 0.262 0.000 1.221 17 I CA 0.638 62.020 61.300 0.135 0.000 1.444 17 I CB -0.218 37.776 38.000 -0.011 0.000 1.331 17 I HN 0.722 nan 8.210 nan 0.000 0.572 18 Y N 4.535 124.935 120.300 0.167 0.000 2.644 18 Y HA 0.630 5.179 4.550 -0.002 0.000 0.338 18 Y C -1.182 174.849 175.900 0.218 0.000 1.119 18 Y CA -1.540 56.662 58.100 0.169 0.000 1.060 18 Y CB 0.974 39.494 38.460 0.099 0.000 1.294 18 Y HN 0.240 nan 8.280 nan 0.000 0.472 19 K N 2.307 122.850 120.400 0.237 0.000 2.159 19 K HA 0.206 4.525 4.320 -0.002 0.000 0.266 19 K C -0.928 175.735 176.600 0.105 0.000 0.975 19 K CA -0.795 55.516 56.287 0.040 0.000 0.865 19 K CB 1.266 33.745 32.500 -0.035 0.000 1.087 19 K HN 0.865 nan 8.250 nan 0.000 0.446 20 D N 0.608 120.996 120.400 -0.020 0.000 2.414 20 D HA -0.062 4.577 4.640 -0.002 0.000 0.259 20 D C 1.143 177.451 176.300 0.015 0.000 1.269 20 D CA -0.213 53.827 54.000 0.067 0.000 1.028 20 D CB 0.062 40.889 40.800 0.046 0.000 1.093 20 D HN 0.568 nan 8.370 nan 0.000 0.545 21 T N -2.804 111.771 114.554 0.036 0.000 2.849 21 T HA -0.159 4.190 4.350 -0.002 0.000 0.270 21 T C 1.071 175.714 174.700 -0.095 0.000 1.066 21 T CA 1.008 63.103 62.100 -0.008 0.000 1.130 21 T CB -0.291 68.591 68.868 0.023 0.000 0.864 21 T HN 0.466 nan 8.240 nan 0.000 0.481 22 E N 1.048 121.133 120.200 -0.191 0.000 2.489 22 E HA 0.243 4.592 4.350 -0.002 0.000 0.193 22 E C 1.588 177.792 176.600 -0.660 0.000 1.057 22 E CA 0.510 56.661 56.400 -0.414 0.000 0.866 22 E CB 0.034 29.421 29.700 -0.521 0.000 0.916 22 E HN 0.749 nan 8.360 nan 0.000 0.500 23 G N 1.207 109.731 108.800 -0.460 0.000 2.131 23 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.223 23 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.223 23 G C -0.179 174.458 174.900 -0.439 0.000 0.990 23 G CA -0.098 44.768 45.100 -0.391 0.000 0.671 23 G HN 0.299 nan 8.290 nan 0.000 0.521 24 Y N -0.762 119.408 120.300 -0.215 0.000 2.387 24 Y HA 0.570 5.119 4.550 -0.002 0.000 0.330 24 Y C 0.949 176.676 175.900 -0.287 0.000 1.133 24 Y CA -1.515 56.411 58.100 -0.289 0.000 1.152 24 Y CB 0.995 39.358 38.460 -0.161 0.000 1.215 24 Y HN 0.155 nan 8.280 nan 0.000 0.466 25 Y N 1.826 122.182 120.300 0.093 0.000 2.632 25 Y HA 0.111 4.660 4.550 -0.002 0.000 0.329 25 Y C 0.475 176.292 175.900 -0.139 0.000 1.174 25 Y CA 0.337 58.409 58.100 -0.046 0.000 1.469 25 Y CB 0.391 38.840 38.460 -0.019 0.000 1.242 25 Y HN 0.540 nan 8.280 nan 0.000 0.540 26 T N 4.594 119.067 114.554 -0.134 0.000 2.812 26 T HA 0.688 5.037 4.350 -0.002 0.000 0.294 26 T C -1.247 173.230 174.700 -0.371 0.000 1.159 26 T CA -0.739 61.164 62.100 -0.328 0.000 1.008 26 T CB 2.185 70.650 68.868 -0.672 0.000 1.289 26 T HN 0.559 nan 8.240 nan 0.000 0.514 27 I N -0.894 119.627 120.570 -0.083 0.000 3.149 27 I HA 0.550 4.719 4.170 -0.002 0.000 0.310 27 I C 0.595 176.904 176.117 0.320 0.000 1.343 27 I CA 0.323 61.738 61.300 0.192 0.000 0.955 27 I CB 1.484 39.580 38.000 0.160 0.000 1.309 27 I HN 0.915 nan 8.210 nan 0.000 0.478 28 G N 3.631 112.610 108.800 0.298 0.000 2.591 28 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.298 28 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.298 28 G C -0.031 174.975 174.900 0.177 0.000 1.195 28 G CA 0.529 45.740 45.100 0.186 0.000 0.989 28 G HN 0.737 nan 8.290 nan 0.000 0.551 29 I N 2.823 123.446 120.570 0.088 0.000 2.261 29 I HA 0.473 4.642 4.170 -0.002 0.000 0.285 29 I C 1.424 177.661 176.117 0.200 0.000 1.113 29 I CA 1.051 62.315 61.300 -0.060 0.000 1.377 29 I CB 0.140 37.741 38.000 -0.665 0.000 1.530 29 I HN 1.733 nan 8.210 nan 0.000 0.607 30 G N 2.242 111.236 108.800 0.323 0.000 2.176 30 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.252 30 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.252 30 G C 0.126 175.184 174.900 0.264 0.000 1.024 30 G CA -0.063 45.260 45.100 0.370 0.000 0.755 30 G HN 0.692 nan 8.290 nan 0.000 0.507 31 H N -0.334 118.821 119.070 0.143 0.000 2.705 31 H HA 0.569 5.123 4.556 -0.002 0.000 0.291 31 H C 0.571 175.891 175.328 -0.013 0.000 1.085 31 H CA -0.938 55.142 56.048 0.054 0.000 1.357 31 H CB 0.655 30.475 29.762 0.097 0.000 1.419 31 H HN 0.336 nan 8.280 nan 0.000 0.462 32 L N 5.676 126.629 121.223 -0.450 0.000 2.455 32 L HA 0.062 4.401 4.340 -0.002 0.000 0.272 32 L C -0.226 176.442 176.870 -0.338 0.000 1.174 32 L CA 0.557 55.208 54.840 -0.315 0.000 0.869 32 L CB 0.202 42.099 42.059 -0.271 0.000 1.130 32 L HN 0.908 nan 8.230 nan 0.000 0.474 33 L N 2.972 124.122 121.223 -0.121 0.000 2.286 33 L HA 0.277 4.616 4.340 -0.002 0.000 0.203 33 L C 0.714 177.556 176.870 -0.047 0.000 1.068 33 L CA 0.670 55.488 54.840 -0.038 0.000 0.811 33 L CB 0.097 42.191 42.059 0.058 0.000 0.989 33 L HN 0.800 nan 8.230 nan 0.000 0.467 34 T N -1.857 112.675 114.554 -0.036 0.000 2.893 34 T HA 0.191 4.539 4.350 -0.002 0.000 0.337 34 T C -0.355 174.254 174.700 -0.151 0.000 1.587 34 T CA -0.643 61.417 62.100 -0.067 0.000 1.066 34 T CB 1.462 70.340 68.868 0.017 0.000 1.414 34 T HN -0.031 nan 8.240 nan 0.000 0.488 35 K N 1.170 121.396 120.400 -0.290 0.000 2.400 35 K HA 0.166 4.485 4.320 -0.002 0.000 0.194 35 K C 1.088 177.589 176.600 -0.164 0.000 1.033 35 K CA -0.014 55.942 56.287 -0.552 0.000 1.021 35 K CB 0.297 32.357 32.500 -0.734 0.000 0.808 35 K HN 0.515 nan 8.250 nan 0.000 0.505 36 S N 1.897 117.571 115.700 -0.044 0.000 2.593 36 S HA 0.127 4.596 4.470 -0.002 0.000 0.269 36 S C -1.952 172.718 174.600 0.117 0.000 1.334 36 S CA -1.200 57.024 58.200 0.041 0.000 1.015 36 S CB 0.792 64.020 63.200 0.047 0.000 0.912 36 S HN -0.057 nan 8.310 nan 0.000 0.541 37 P HA 0.209 nan 4.420 nan 0.000 0.262 37 P C -0.226 177.235 177.300 0.268 0.000 1.304 37 P CA -0.106 63.078 63.100 0.140 0.000 0.859 37 P CB 0.126 31.866 31.700 0.066 0.000 1.310 38 S N 0.921 116.759 115.700 0.229 0.000 2.439 38 S HA 0.198 4.667 4.470 -0.002 0.000 0.282 38 S C 1.086 175.771 174.600 0.141 0.000 1.170 38 S CA -0.644 57.652 58.200 0.161 0.000 1.054 38 S CB 0.020 63.265 63.200 0.076 0.000 0.956 38 S HN -0.088 nan 8.310 nan 0.000 0.490 39 L N 6.149 127.394 121.223 0.035 0.000 2.187 39 L HA -0.044 4.295 4.340 -0.002 0.000 0.213 39 L C 1.805 178.541 176.870 -0.223 0.000 1.100 39 L CA 1.831 56.466 54.840 -0.341 0.000 0.765 39 L CB -0.579 41.317 42.059 -0.271 0.000 0.904 39 L HN 0.683 nan 8.230 nan 0.000 0.437 40 N N -0.191 118.457 118.700 -0.086 0.000 2.216 40 N HA -0.067 4.672 4.740 -0.002 0.000 0.183 40 N C 1.808 177.290 175.510 -0.048 0.000 1.017 40 N CA 1.227 54.240 53.050 -0.062 0.000 0.861 40 N CB -0.098 38.371 38.487 -0.030 0.000 0.986 40 N HN 0.517 nan 8.380 nan 0.000 0.428 41 A N 1.442 124.250 122.820 -0.020 0.000 1.902 41 A HA -0.021 4.297 4.320 -0.002 0.000 0.217 41 A C 2.403 179.978 177.584 -0.015 0.000 1.181 41 A CA 1.810 53.846 52.037 -0.001 0.000 0.623 41 A CB -0.667 18.353 19.000 0.034 0.000 0.818 41 A HN 0.313 nan 8.150 nan 0.000 0.443 42 A N -0.407 122.383 122.820 -0.050 0.000 1.902 42 A HA -0.165 4.153 4.320 -0.002 0.000 0.217 42 A C 2.117 179.650 177.584 -0.084 0.000 1.181 42 A CA 1.998 53.987 52.037 -0.079 0.000 0.623 42 A CB -0.397 18.436 19.000 -0.279 0.000 0.818 42 A HN 0.517 nan 8.150 nan 0.000 0.443 43 K N -0.512 119.821 120.400 -0.110 0.000 2.097 43 K HA -0.077 4.242 4.320 -0.002 0.000 0.205 43 K C 2.467 179.046 176.600 -0.035 0.000 1.050 43 K CA 1.227 57.470 56.287 -0.073 0.000 0.938 43 K CB -0.168 32.286 32.500 -0.077 0.000 0.718 43 K HN 0.465 nan 8.250 nan 0.000 0.442 44 S N 0.792 116.474 115.700 -0.029 0.000 2.356 44 S HA -0.170 4.299 4.470 -0.002 0.000 0.223 44 S C 1.799 176.398 174.600 -0.002 0.000 1.032 44 S CA 1.233 59.425 58.200 -0.013 0.000 1.005 44 S CB -0.155 63.039 63.200 -0.010 0.000 0.867 44 S HN 0.193 nan 8.310 nan 0.000 0.449 45 E N 0.902 121.103 120.200 0.002 0.000 2.085 45 E HA -0.125 4.223 4.350 -0.002 0.000 0.194 45 E C 2.086 178.706 176.600 0.033 0.000 0.994 45 E CA 1.021 57.433 56.400 0.020 0.000 0.801 45 E CB -0.732 28.984 29.700 0.027 0.000 0.743 45 E HN 0.502 nan 8.360 nan 0.000 0.453 46 L N 1.912 123.149 121.223 0.025 0.000 2.012 46 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 46 L C 1.555 178.432 176.870 0.012 0.000 1.073 46 L CA 1.969 56.825 54.840 0.027 0.000 0.748 46 L CB -0.521 41.546 42.059 0.013 0.000 0.891 46 L HN -0.048 nan 8.230 nan 0.000 0.431 47 D N -0.486 119.916 120.400 0.003 0.000 2.144 47 D HA -0.222 4.417 4.640 -0.002 0.000 0.200 47 D C 2.088 178.390 176.300 0.003 0.000 0.978 47 D CA 1.385 55.385 54.000 0.000 0.000 0.833 47 D CB -0.060 40.738 40.800 -0.003 0.000 0.961 47 D HN 0.455 nan 8.370 nan 0.000 0.470 48 K N 1.010 121.415 120.400 0.007 0.000 2.026 48 K HA -0.093 4.226 4.320 -0.002 0.000 0.208 48 K C 2.038 178.645 176.600 0.011 0.000 1.048 48 K CA 1.389 57.682 56.287 0.010 0.000 0.929 48 K CB -0.056 32.452 32.500 0.013 0.000 0.713 48 K HN 0.000 nan 8.250 nan 0.000 0.439 49 A N 0.927 123.758 122.820 0.018 0.000 1.972 49 A HA -0.090 4.229 4.320 -0.002 0.000 0.219 49 A C 1.961 179.534 177.584 -0.018 0.000 1.169 49 A CA 1.231 53.271 52.037 0.005 0.000 0.635 49 A CB -0.318 18.679 19.000 -0.004 0.000 0.810 49 A HN 0.338 nan 8.150 nan 0.000 0.446 50 I N -1.848 118.714 120.570 -0.014 0.000 2.867 50 I HA 0.142 4.311 4.170 -0.002 0.000 0.265 50 I C 1.696 177.808 176.117 -0.008 0.000 1.162 50 I CA 1.383 62.673 61.300 -0.016 0.000 1.471 50 I CB -1.279 36.714 38.000 -0.013 0.000 1.123 50 I HN 0.522 nan 8.210 nan 0.000 0.440 51 G N 2.879 111.676 108.800 -0.004 0.000 2.164 51 G HA2 -0.218 3.740 3.960 -0.002 0.000 0.212 51 G HA3 -0.218 3.740 3.960 -0.002 0.000 0.212 51 G C 0.303 175.202 174.900 -0.002 0.000 1.031 51 G CA 0.338 45.436 45.100 -0.002 0.000 0.730 51 G HN 0.627 nan 8.290 nan 0.000 0.501 52 R N -2.067 118.431 120.500 -0.002 0.000 2.829 52 R HA 0.344 4.683 4.340 -0.002 0.000 0.283 52 R C -1.597 174.702 176.300 -0.003 0.000 1.013 52 R CA -0.862 55.237 56.100 -0.002 0.000 0.848 52 R CB -0.148 30.151 30.300 -0.002 0.000 1.291 52 R HN 0.011 nan 8.270 nan 0.000 0.496 53 N N 0.547 119.246 118.700 -0.003 0.000 2.402 53 N HA 0.197 4.936 4.740 -0.002 0.000 0.259 53 N C -0.034 175.474 175.510 -0.003 0.000 1.167 53 N CA -0.225 52.823 53.050 -0.004 0.000 0.949 53 N CB 0.717 39.201 38.487 -0.004 0.000 1.212 53 N HN 0.497 nan 8.380 nan 0.000 0.493 54 C N 1.057 120.355 119.300 -0.004 0.000 2.527 54 C HA 0.202 4.660 4.460 -0.002 0.000 0.280 54 C C 1.124 176.112 174.990 -0.004 0.000 1.353 54 C CA -0.298 58.719 59.018 -0.002 0.000 1.749 54 C CB -1.203 26.537 27.740 0.001 0.000 2.088 54 C HN 0.916 nan 8.230 nan 0.000 0.508 55 N N -0.082 118.613 118.700 -0.009 0.000 2.758 55 N HA -0.124 4.615 4.740 -0.002 0.000 0.248 55 N C 0.709 176.211 175.510 -0.012 0.000 1.076 55 N CA 1.368 54.411 53.050 -0.012 0.000 0.696 55 N CB -1.331 37.152 38.487 -0.007 0.000 0.979 55 N HN 0.917 nan 8.380 nan 0.000 0.550 56 G N -2.604 106.187 108.800 -0.016 0.000 2.168 56 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.263 56 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.263 56 G C -0.054 174.854 174.900 0.013 0.000 0.977 56 G CA 0.556 45.649 45.100 -0.012 0.000 0.659 56 G HN 0.964 nan 8.290 nan 0.000 0.533 57 V N 1.696 121.618 119.914 0.014 0.000 2.760 57 V HA 0.776 4.895 4.120 -0.002 0.000 0.309 57 V C 0.432 176.539 176.094 0.021 0.000 1.077 57 V CA -0.431 61.883 62.300 0.024 0.000 0.910 57 V CB 2.036 33.870 31.823 0.017 0.000 1.008 57 V HN 0.694 nan 8.190 nan 0.000 0.424 58 I N 0.723 121.310 120.570 0.029 0.000 3.206 58 I HA 0.876 5.045 4.170 -0.002 0.000 0.313 58 I C 0.190 176.319 176.117 0.019 0.000 1.103 58 I CA -0.651 60.662 61.300 0.022 0.000 0.985 58 I CB 2.471 40.486 38.000 0.024 0.000 1.240 58 I HN 0.667 nan 8.210 nan 0.000 0.464 59 T N -1.375 113.187 114.554 0.014 0.000 2.912 59 T HA 0.299 4.648 4.350 -0.002 0.000 0.280 59 T C 0.763 175.472 174.700 0.015 0.000 0.989 59 T CA -0.525 61.582 62.100 0.012 0.000 0.995 59 T CB 1.816 70.688 68.868 0.007 0.000 1.077 59 T HN 0.871 nan 8.240 nan 0.000 0.531 60 K N 0.135 120.542 120.400 0.011 0.000 2.057 60 K HA -0.156 4.163 4.320 -0.002 0.000 0.207 60 K C 1.625 178.237 176.600 0.018 0.000 1.049 60 K CA 1.750 58.044 56.287 0.012 0.000 0.931 60 K CB -0.289 32.214 32.500 0.005 0.000 0.714 60 K HN 0.646 nan 8.250 nan 0.000 0.440 61 D N 0.529 120.936 120.400 0.013 0.000 2.144 61 D HA -0.153 4.486 4.640 -0.002 0.000 0.199 61 D C 1.681 177.992 176.300 0.020 0.000 0.984 61 D CA 1.221 55.228 54.000 0.013 0.000 0.834 61 D CB 0.126 40.928 40.800 0.004 0.000 0.955 61 D HN 0.404 nan 8.370 nan 0.000 0.465 62 E N 0.812 121.022 120.200 0.016 0.000 2.047 62 E HA -0.103 4.246 4.350 -0.002 0.000 0.191 62 E C 2.194 178.808 176.600 0.023 0.000 0.987 62 E CA 0.729 57.137 56.400 0.012 0.000 0.799 62 E CB -0.008 29.696 29.700 0.006 0.000 0.752 62 E HN 0.139 nan 8.360 nan 0.000 0.449 63 A N 1.349 124.189 122.820 0.034 0.000 1.940 63 A HA -0.253 4.066 4.320 -0.002 0.000 0.219 63 A C 1.908 179.556 177.584 0.106 0.000 1.176 63 A CA 1.552 53.622 52.037 0.055 0.000 0.631 63 A CB -0.409 18.617 19.000 0.044 0.000 0.814 63 A HN 0.167 nan 8.150 nan 0.000 0.446 64 E N -0.785 119.476 120.200 0.102 0.000 2.150 64 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 64 E C 2.047 178.747 176.600 0.166 0.000 0.985 64 E CA 1.188 57.687 56.400 0.165 0.000 0.814 64 E CB -0.057 29.699 29.700 0.094 0.000 0.752 64 E HN 0.651 nan 8.360 nan 0.000 0.466 65 K N 0.823 121.278 120.400 0.091 0.000 2.025 65 K HA -0.127 4.192 4.320 -0.002 0.000 0.207 65 K C 2.027 178.683 176.600 0.094 0.000 1.049 65 K CA 0.864 57.191 56.287 0.066 0.000 0.933 65 K CB -0.000 32.515 32.500 0.026 0.000 0.714 65 K HN 0.033 nan 8.250 nan 0.000 0.438 66 L N 0.044 121.312 121.223 0.074 0.000 2.042 66 L HA -0.180 4.159 4.340 -0.002 0.000 0.210 66 L C 2.376 179.401 176.870 0.257 0.000 1.076 66 L CA 0.952 55.815 54.840 0.039 0.000 0.749 66 L CB -0.535 41.416 42.059 -0.180 0.000 0.893 66 L HN 0.200 nan 8.230 nan 0.000 0.432 67 F N 1.358 121.398 119.950 0.150 0.000 2.171 67 F HA -0.202 4.324 4.527 -0.002 0.000 0.300 67 F C 2.413 178.413 175.800 0.334 0.000 1.090 67 F CA 1.339 59.507 58.000 0.279 0.000 1.293 67 F CB -0.544 38.602 39.000 0.244 0.000 1.013 67 F HN 0.129 nan 8.300 nan 0.000 0.486 68 N N 0.461 119.321 118.700 0.267 0.000 2.084 68 N HA -0.184 4.555 4.740 -0.002 0.000 0.190 68 N C 1.872 177.473 175.510 0.152 0.000 1.030 68 N CA 1.562 54.715 53.050 0.171 0.000 0.849 68 N CB -0.633 37.891 38.487 0.062 0.000 1.012 68 N HN 0.479 nan 8.380 nan 0.000 0.423 69 Q N 0.343 120.227 119.800 0.139 0.000 2.124 69 Q HA -0.115 4.224 4.340 -0.002 0.000 0.202 69 Q C 0.956 177.041 176.000 0.142 0.000 0.977 69 Q CA 1.117 56.988 55.803 0.113 0.000 0.850 69 Q CB -0.007 28.784 28.738 0.089 0.000 0.901 69 Q HN 0.354 nan 8.270 nan 0.000 0.429 70 D N -0.275 120.262 120.400 0.228 0.000 2.183 70 D HA -0.084 4.554 4.640 -0.002 0.000 0.203 70 D C 1.914 178.372 176.300 0.264 0.000 0.969 70 D CA 0.681 54.842 54.000 0.267 0.000 0.842 70 D CB 0.049 41.094 40.800 0.409 0.000 0.957 70 D HN 0.050 nan 8.370 nan 0.000 0.484 71 V N 0.939 120.958 119.914 0.176 0.000 2.323 71 V HA -0.202 3.916 4.120 -0.002 0.000 0.244 71 V C 2.069 178.159 176.094 -0.007 0.000 1.041 71 V CA 1.561 63.854 62.300 -0.012 0.000 1.025 71 V CB -0.375 31.160 31.823 -0.479 0.000 0.656 71 V HN 0.036 nan 8.190 nan 0.000 0.451 72 D N 0.330 120.748 120.400 0.029 0.000 2.116 72 D HA -0.183 4.455 4.640 -0.002 0.000 0.193 72 D C 2.161 178.468 176.300 0.012 0.000 0.998 72 D CA 1.736 55.751 54.000 0.024 0.000 0.836 72 D CB -0.206 40.623 40.800 0.049 0.000 0.951 72 D HN 0.372 nan 8.370 nan 0.000 0.449 73 A N 0.380 123.219 122.820 0.032 0.000 1.908 73 A HA -0.038 4.281 4.320 -0.002 0.000 0.218 73 A C 2.329 179.907 177.584 -0.009 0.000 1.181 73 A CA 2.369 54.412 52.037 0.011 0.000 0.627 73 A CB -1.040 17.971 19.000 0.019 0.000 0.818 73 A HN 0.300 nan 8.150 nan 0.000 0.445 74 A N -0.429 122.399 122.820 0.012 0.000 1.883 74 A HA -0.055 4.264 4.320 -0.002 0.000 0.217 74 A C 2.245 179.790 177.584 -0.065 0.000 1.186 74 A CA 1.989 54.025 52.037 -0.003 0.000 0.624 74 A CB -1.093 17.959 19.000 0.086 0.000 0.822 74 A HN 0.458 nan 8.150 nan 0.000 0.444 75 V N -0.047 119.819 119.914 -0.081 0.000 2.287 75 V HA -0.308 3.811 4.120 -0.002 0.000 0.248 75 V C 2.631 178.618 176.094 -0.178 0.000 1.053 75 V CA 2.368 64.570 62.300 -0.163 0.000 1.027 75 V CB -0.907 30.848 31.823 -0.114 0.000 0.646 75 V HN 0.524 nan 8.190 nan 0.000 0.447 76 R N 0.157 120.598 120.500 -0.099 0.000 2.091 76 R HA -0.125 4.214 4.340 -0.002 0.000 0.238 76 R C 2.523 178.771 176.300 -0.087 0.000 1.136 76 R CA 1.547 57.600 56.100 -0.079 0.000 0.959 76 R CB -0.937 29.339 30.300 -0.041 0.000 0.856 76 R HN 0.610 nan 8.270 nan 0.000 0.437 77 G N 1.144 109.896 108.800 -0.080 0.000 2.440 77 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.218 77 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.218 77 G C 1.445 176.285 174.900 -0.100 0.000 1.154 77 G CA 0.727 45.783 45.100 -0.074 0.000 0.767 77 G HN 0.187 nan 8.290 nan 0.000 0.552 78 I N 0.376 120.854 120.570 -0.153 0.000 2.179 78 I HA -0.149 4.020 4.170 -0.002 0.000 0.242 78 I C 2.646 178.654 176.117 -0.183 0.000 1.088 78 I CA 0.827 62.005 61.300 -0.202 0.000 1.357 78 I CB -0.141 37.609 38.000 -0.418 0.000 1.051 78 I HN 0.136 nan 8.210 nan 0.000 0.409 79 L N -0.103 120.999 121.223 -0.203 0.000 2.201 79 L HA -0.138 4.201 4.340 -0.002 0.000 0.212 79 L C 2.400 179.230 176.870 -0.066 0.000 1.105 79 L CA 1.048 55.810 54.840 -0.130 0.000 0.775 79 L CB -0.514 41.479 42.059 -0.110 0.000 0.913 79 L HN 0.172 nan 8.230 nan 0.000 0.440 80 R N -0.550 119.912 120.500 -0.063 0.000 2.276 80 R HA 0.043 4.382 4.340 -0.002 0.000 0.196 80 R C 0.632 176.913 176.300 -0.031 0.000 0.961 80 R CA -0.101 55.976 56.100 -0.038 0.000 1.024 80 R CB -0.125 30.154 30.300 -0.035 0.000 0.940 80 R HN 0.238 nan 8.270 nan 0.000 0.480 81 N N 0.725 119.403 118.700 -0.037 0.000 2.444 81 N HA 0.084 4.823 4.740 -0.002 0.000 0.271 81 N C 0.326 175.829 175.510 -0.011 0.000 1.069 81 N CA 0.066 53.102 53.050 -0.024 0.000 0.965 81 N CB 1.722 40.192 38.487 -0.029 0.000 1.092 81 N HN 0.033 nan 8.380 nan 0.000 0.476 82 A N 3.927 126.745 122.820 -0.004 0.000 2.066 82 A HA -0.055 4.264 4.320 -0.002 0.000 0.218 82 A C 1.910 179.499 177.584 0.009 0.000 1.157 82 A CA 1.170 53.209 52.037 0.004 0.000 0.670 82 A CB 0.024 19.025 19.000 0.003 0.000 0.804 82 A HN 0.638 nan 8.150 nan 0.000 0.453 83 K N -0.419 119.986 120.400 0.008 0.000 2.186 83 K HA 0.254 4.573 4.320 -0.002 0.000 0.202 83 K C 1.664 178.277 176.600 0.022 0.000 1.052 83 K CA 0.617 56.912 56.287 0.014 0.000 0.965 83 K CB -0.188 32.319 32.500 0.012 0.000 0.746 83 K HN 0.487 nan 8.250 nan 0.000 0.457 84 L N 0.097 121.331 121.223 0.019 0.000 2.102 84 L HA -0.028 4.310 4.340 -0.002 0.000 0.202 84 L C 2.350 179.264 176.870 0.073 0.000 1.076 84 L CA 0.883 55.744 54.840 0.034 0.000 0.761 84 L CB -0.475 41.584 42.059 -0.000 0.000 0.921 84 L HN 0.117 nan 8.230 nan 0.000 0.444 85 K N 0.541 120.969 120.400 0.046 0.000 2.052 85 K HA -0.223 4.096 4.320 -0.002 0.000 0.215 85 K C -0.367 176.307 176.600 0.124 0.000 1.053 85 K CA 2.299 58.630 56.287 0.075 0.000 0.934 85 K CB -1.038 31.482 32.500 0.033 0.000 0.717 85 K HN 0.213 nan 8.250 nan 0.000 0.450 86 P HA -0.104 nan 4.420 nan 0.000 0.217 86 P C 1.552 178.900 177.300 0.081 0.000 1.150 86 P CA 1.063 64.205 63.100 0.070 0.000 0.832 86 P CB -0.041 31.684 31.700 0.041 0.000 0.787 87 V N -1.242 118.727 119.914 0.092 0.000 2.323 87 V HA -0.244 3.875 4.120 -0.002 0.000 0.244 87 V C 2.487 178.655 176.094 0.122 0.000 1.041 87 V CA 1.553 63.906 62.300 0.089 0.000 1.025 87 V CB -1.655 30.211 31.823 0.072 0.000 0.656 87 V HN -0.032 nan 8.190 nan 0.000 0.451 88 Y N 1.833 122.158 120.300 0.041 0.000 2.114 88 Y HA -0.294 4.254 4.550 -0.003 0.000 0.282 88 Y C 2.268 178.197 175.900 0.049 0.000 1.165 88 Y CA 2.222 60.352 58.100 0.050 0.000 1.148 88 Y CB -0.355 38.125 38.460 0.033 0.000 0.972 88 Y HN 0.297 nan 8.280 nan 0.000 0.504 89 D N -0.997 119.483 120.400 0.133 0.000 2.312 89 D HA -0.106 4.533 4.640 -0.002 0.000 0.211 89 D C 2.225 178.522 176.300 -0.006 0.000 0.964 89 D CA 1.266 55.295 54.000 0.048 0.000 0.877 89 D CB -0.311 40.550 40.800 0.102 0.000 0.924 89 D HN 0.495 nan 8.370 nan 0.000 0.515 90 S N -0.733 114.972 115.700 0.009 0.000 2.562 90 S HA 0.058 4.527 4.470 -0.002 0.000 0.221 90 S C 0.914 175.527 174.600 0.021 0.000 0.975 90 S CA -0.181 58.029 58.200 0.017 0.000 0.918 90 S CB -0.085 63.133 63.200 0.031 0.000 0.772 90 S HN 0.064 nan 8.310 nan 0.000 0.531 91 L N 2.956 124.158 121.223 -0.035 0.000 2.399 91 L HA 0.407 4.745 4.340 -0.002 0.000 0.265 91 L C 0.664 177.482 176.870 -0.086 0.000 1.089 91 L CA -1.005 53.825 54.840 -0.016 0.000 0.802 91 L CB 0.471 42.489 42.059 -0.070 0.000 1.180 91 L HN 0.297 nan 8.230 nan 0.000 0.454 92 D N 1.008 121.371 120.400 -0.062 0.000 2.393 92 D HA 0.068 4.707 4.640 -0.002 0.000 0.246 92 D C 0.792 177.004 176.300 -0.145 0.000 1.275 92 D CA -0.078 53.866 54.000 -0.092 0.000 0.979 92 D CB 1.193 41.936 40.800 -0.095 0.000 1.101 92 D HN 0.566 nan 8.370 nan 0.000 0.505 93 A N 0.260 123.009 122.820 -0.118 0.000 1.930 93 A HA -0.066 4.253 4.320 -0.002 0.000 0.217 93 A C 2.381 179.876 177.584 -0.148 0.000 1.175 93 A CA 1.211 53.184 52.037 -0.107 0.000 0.627 93 A CB -0.784 18.196 19.000 -0.034 0.000 0.815 93 A HN 0.416 nan 8.150 nan 0.000 0.443 94 V N 0.119 119.886 119.914 -0.245 0.000 2.270 94 V HA -0.238 3.881 4.120 -0.002 0.000 0.245 94 V C 2.550 178.363 176.094 -0.469 0.000 1.043 94 V CA 2.105 64.115 62.300 -0.483 0.000 1.014 94 V CB -0.810 30.602 31.823 -0.685 0.000 0.645 94 V HN 0.525 nan 8.190 nan 0.000 0.447 95 R N -0.154 120.127 120.500 -0.364 0.000 2.152 95 R HA -0.112 4.226 4.340 -0.002 0.000 0.232 95 R C 2.425 178.618 176.300 -0.177 0.000 1.117 95 R CA 1.092 57.026 56.100 -0.277 0.000 0.981 95 R CB -0.335 29.878 30.300 -0.145 0.000 0.870 95 R HN 0.481 nan 8.270 nan 0.000 0.451 96 R N -0.300 120.083 120.500 -0.195 0.000 2.148 96 R HA -0.057 4.282 4.340 -0.002 0.000 0.227 96 R C 2.201 178.491 176.300 -0.017 0.000 1.103 96 R CA 1.003 57.000 56.100 -0.171 0.000 0.983 96 R CB -0.212 29.876 30.300 -0.354 0.000 0.874 96 R HN 0.219 nan 8.270 nan 0.000 0.451 97 C N -0.260 118.975 119.300 -0.109 0.000 2.457 97 C HA 0.034 4.492 4.460 -0.002 0.000 0.278 97 C C 2.816 177.715 174.990 -0.153 0.000 1.309 97 C CA 0.688 59.663 59.018 -0.073 0.000 1.735 97 C CB -0.671 27.073 27.740 0.007 0.000 1.992 97 C HN 0.580 nan 8.230 nan 0.000 0.493 98 A N 0.323 122.936 122.820 -0.344 0.000 1.969 98 A HA 0.122 4.441 4.320 -0.002 0.000 0.218 98 A C 2.290 179.670 177.584 -0.339 0.000 1.169 98 A CA 1.875 53.557 52.037 -0.592 0.000 0.635 98 A CB -0.594 17.501 19.000 -1.508 0.000 0.810 98 A HN 0.555 nan 8.150 nan 0.000 0.445 99 A N -0.035 122.771 122.820 -0.024 0.000 1.898 99 A HA 0.048 4.367 4.320 -0.002 0.000 0.214 99 A C 2.048 179.711 177.584 0.131 0.000 1.183 99 A CA 1.225 53.407 52.037 0.242 0.000 0.622 99 A CB -0.514 18.719 19.000 0.389 0.000 0.824 99 A HN 0.460 nan 8.150 nan 0.000 0.444 100 I N 0.170 120.806 120.570 0.109 0.000 2.226 100 I HA -0.266 3.903 4.170 -0.002 0.000 0.245 100 I C 2.486 178.640 176.117 0.062 0.000 1.100 100 I CA 1.294 62.632 61.300 0.062 0.000 1.374 100 I CB -0.450 37.566 38.000 0.026 0.000 1.057 100 I HN 0.401 nan 8.210 nan 0.000 0.413 101 N N 0.961 119.674 118.700 0.023 0.000 2.069 101 N HA -0.243 4.496 4.740 -0.002 0.000 0.191 101 N C 1.902 177.492 175.510 0.134 0.000 1.031 101 N CA 1.740 54.828 53.050 0.064 0.000 0.852 101 N CB -0.105 38.410 38.487 0.046 0.000 1.018 101 N HN 0.441 nan 8.380 nan 0.000 0.423 102 Q N -0.053 119.774 119.800 0.046 0.000 2.096 102 Q HA -0.091 4.247 4.340 -0.002 0.000 0.204 102 Q C 2.142 178.095 176.000 -0.078 0.000 0.982 102 Q CA 1.295 57.038 55.803 -0.100 0.000 0.850 102 Q CB 0.075 28.645 28.738 -0.280 0.000 0.901 102 Q HN 0.206 nan 8.270 nan 0.000 0.422 103 V N 0.261 120.164 119.914 -0.017 0.000 2.427 103 V HA -0.237 3.881 4.120 -0.002 0.000 0.248 103 V C 1.850 177.977 176.094 0.055 0.000 1.051 103 V CA 1.635 63.925 62.300 -0.016 0.000 1.048 103 V CB -0.544 31.271 31.823 -0.013 0.000 0.666 103 V HN 0.346 nan 8.190 nan 0.000 0.456 104 F N 0.425 120.363 119.950 -0.019 0.000 2.134 104 F HA -0.233 4.292 4.527 -0.002 0.000 0.299 104 F C 2.556 178.383 175.800 0.046 0.000 1.097 104 F CA 2.306 60.321 58.000 0.024 0.000 1.264 104 F CB -0.067 38.969 39.000 0.060 0.000 1.001 104 F HN 0.115 nan 8.300 nan 0.000 0.479 105 Q N -0.086 119.889 119.800 0.292 0.000 2.096 105 Q HA -0.139 4.200 4.340 -0.002 0.000 0.197 105 Q C 1.922 177.973 176.000 0.085 0.000 0.964 105 Q CA 1.674 57.609 55.803 0.221 0.000 0.838 105 Q CB 0.002 28.916 28.738 0.293 0.000 0.906 105 Q HN 0.611 nan 8.270 nan 0.000 0.444 106 M N -2.642 116.963 119.600 0.008 0.000 2.313 106 M HA 0.383 4.862 4.480 -0.002 0.000 0.273 106 M C 0.370 176.643 176.300 -0.045 0.000 1.049 106 M CA 0.546 55.834 55.300 -0.020 0.000 1.004 106 M CB 1.308 33.873 32.600 -0.058 0.000 1.461 106 M HN 0.060 nan 8.290 nan 0.000 0.514 107 G N 2.816 111.577 108.800 -0.065 0.000 2.722 107 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.686 107 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.686 107 G C 0.065 174.926 174.900 -0.064 0.000 1.282 107 G CA 0.082 45.143 45.100 -0.066 0.000 0.817 107 G HN 0.710 nan 8.290 nan 0.000 0.605 108 E N 0.056 120.222 120.200 -0.057 0.000 2.268 108 E HA -0.167 4.182 4.350 -0.002 0.000 0.195 108 E C 2.018 178.598 176.600 -0.034 0.000 0.995 108 E CA 2.143 58.513 56.400 -0.051 0.000 0.836 108 E CB -0.325 29.345 29.700 -0.050 0.000 0.763 108 E HN 0.758 nan 8.360 nan 0.000 0.491 109 T N -0.373 114.165 114.554 -0.025 0.000 2.612 109 T HA -0.005 4.344 4.350 -0.002 0.000 0.251 109 T C 2.138 176.849 174.700 0.019 0.000 1.090 109 T CA 0.975 63.073 62.100 -0.003 0.000 1.198 109 T CB -1.430 67.434 68.868 -0.006 0.000 0.878 109 T HN 0.294 nan 8.240 nan 0.000 0.401 110 G N 1.678 110.490 108.800 0.021 0.000 2.606 110 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.221 110 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.221 110 G C 1.673 176.612 174.900 0.064 0.000 1.152 110 G CA 1.807 46.944 45.100 0.062 0.000 0.765 110 G HN 0.508 nan 8.290 nan 0.000 0.595 111 V N 1.384 121.251 119.914 -0.078 0.000 2.244 111 V HA -0.024 4.095 4.120 -0.002 0.000 0.244 111 V C 3.278 179.388 176.094 0.027 0.000 1.042 111 V CA 1.846 64.041 62.300 -0.175 0.000 1.006 111 V CB -1.400 30.257 31.823 -0.277 0.000 0.641 111 V HN 0.499 nan 8.190 nan 0.000 0.446 112 A N 1.013 123.846 122.820 0.022 0.000 2.117 112 A HA -0.214 4.104 4.320 -0.002 0.000 0.224 112 A C 2.082 179.719 177.584 0.089 0.000 1.167 112 A CA 2.041 54.105 52.037 0.045 0.000 0.664 112 A CB -1.141 17.869 19.000 0.018 0.000 0.811 112 A HN 0.680 nan 8.150 nan 0.000 0.470 113 G N -3.133 105.760 108.800 0.155 0.000 3.233 113 G HA2 0.314 4.273 3.960 -0.002 0.000 0.227 113 G HA3 0.314 4.273 3.960 -0.002 0.000 0.227 113 G C 0.263 175.251 174.900 0.148 0.000 1.175 113 G CA -0.082 45.102 45.100 0.140 0.000 0.781 113 G HN 0.352 nan 8.290 nan 0.000 0.542 114 F N 0.954 120.882 119.950 -0.037 0.000 2.925 114 F HA 0.258 4.783 4.527 -0.003 0.000 0.302 114 F C 2.026 177.799 175.800 -0.045 0.000 1.189 114 F CA -0.584 57.390 58.000 -0.043 0.000 1.346 114 F CB 0.090 39.044 39.000 -0.076 0.000 0.954 114 F HN -0.049 nan 8.300 nan 0.000 0.506 115 T N -0.048 114.561 114.554 0.092 0.000 2.620 115 T HA -0.275 4.074 4.350 -0.002 0.000 0.267 115 T C 2.031 176.742 174.700 0.018 0.000 1.044 115 T CA 2.054 64.179 62.100 0.041 0.000 1.161 115 T CB -0.107 68.769 68.868 0.013 0.000 0.862 115 T HN 0.306 nan 8.240 nan 0.000 0.438 116 N N 0.767 119.464 118.700 -0.004 0.000 2.166 116 N HA -0.028 4.711 4.740 -0.002 0.000 0.186 116 N C 2.179 177.684 175.510 -0.008 0.000 1.019 116 N CA 1.055 54.095 53.050 -0.017 0.000 0.856 116 N CB -0.432 38.034 38.487 -0.035 0.000 0.993 116 N HN 0.321 nan 8.380 nan 0.000 0.426 117 S N 1.342 117.055 115.700 0.022 0.000 2.368 117 S HA 0.072 4.541 4.470 -0.002 0.000 0.224 117 S C 2.172 176.760 174.600 -0.019 0.000 1.029 117 S CA 0.437 58.650 58.200 0.022 0.000 0.988 117 S CB -0.197 63.074 63.200 0.118 0.000 0.838 117 S HN 0.233 nan 8.310 nan 0.000 0.462 118 L N 1.462 122.689 121.223 0.007 0.000 2.042 118 L HA -0.176 4.163 4.340 -0.002 0.000 0.210 118 L C 2.644 179.497 176.870 -0.028 0.000 1.076 118 L CA 1.357 56.186 54.840 -0.018 0.000 0.749 118 L CB -0.543 41.523 42.059 0.013 0.000 0.893 118 L HN 0.332 nan 8.230 nan 0.000 0.432 119 R N -0.265 120.220 120.500 -0.024 0.000 2.081 119 R HA -0.133 4.206 4.340 -0.002 0.000 0.235 119 R C 2.210 178.469 176.300 -0.068 0.000 1.131 119 R CA 1.255 57.332 56.100 -0.039 0.000 0.960 119 R CB -0.477 29.802 30.300 -0.035 0.000 0.856 119 R HN 0.334 nan 8.270 nan 0.000 0.436 120 M N 0.948 120.506 119.600 -0.070 0.000 2.117 120 M HA -0.119 4.360 4.480 -0.002 0.000 0.262 120 M C 2.307 178.517 176.300 -0.149 0.000 1.065 120 M CA 1.642 56.880 55.300 -0.103 0.000 1.114 120 M CB -0.367 32.188 32.600 -0.074 0.000 1.361 120 M HN 0.129 nan 8.290 nan 0.000 0.408 121 L N -0.208 120.958 121.223 -0.096 0.000 2.083 121 L HA -0.227 4.112 4.340 -0.002 0.000 0.209 121 L C 2.664 179.473 176.870 -0.101 0.000 1.083 121 L CA 1.370 56.183 54.840 -0.045 0.000 0.752 121 L CB -0.662 41.376 42.059 -0.034 0.000 0.899 121 L HN 0.444 nan 8.230 nan 0.000 0.433 122 Q N 0.042 119.794 119.800 -0.079 0.000 2.124 122 Q HA -0.235 4.104 4.340 -0.002 0.000 0.202 122 Q C 1.985 177.900 176.000 -0.142 0.000 0.977 122 Q CA 1.400 57.161 55.803 -0.070 0.000 0.850 122 Q CB 0.097 28.811 28.738 -0.039 0.000 0.901 122 Q HN 0.542 nan 8.270 nan 0.000 0.429 123 Q N -0.020 119.667 119.800 -0.188 0.000 2.482 123 Q HA -0.018 4.321 4.340 -0.002 0.000 0.209 123 Q C -0.453 175.321 176.000 -0.377 0.000 0.961 123 Q CA 0.413 56.085 55.803 -0.218 0.000 0.945 123 Q CB 0.351 28.979 28.738 -0.185 0.000 1.012 123 Q HN 0.261 nan 8.270 nan 0.000 0.515 124 K N 0.152 120.174 120.400 -0.630 0.000 3.167 124 K HA -0.188 4.131 4.320 -0.002 0.000 0.272 124 K C -0.685 175.123 176.600 -1.319 0.000 1.137 124 K CA 0.511 55.975 56.287 -1.371 0.000 0.800 124 K CB -1.570 30.341 32.500 -0.982 0.000 1.253 124 K HN 0.241 nan 8.250 nan 0.000 0.497 125 R N 0.492 120.530 120.500 -0.771 0.000 3.570 125 R HA 0.113 4.452 4.340 -0.002 0.000 0.233 125 R C 0.756 176.920 176.300 -0.227 0.000 1.492 125 R CA -0.363 55.482 56.100 -0.426 0.000 1.504 125 R CB -0.209 29.950 30.300 -0.234 0.000 1.314 125 R HN 0.293 nan 8.270 nan 0.000 0.687 126 W N 0.815 122.115 121.300 -0.000 0.000 2.317 126 W HA -0.223 4.437 4.660 -0.000 0.000 0.318 126 W C 1.223 177.754 176.519 0.019 0.000 1.227 126 W CA 0.538 57.892 57.345 0.015 0.000 1.269 126 W CB -0.109 29.367 29.460 0.028 0.000 1.155 126 W HN 0.351 nan 8.180 nan 0.000 0.484 127 D N 0.053 120.592 120.400 0.232 0.000 2.178 127 D HA -0.137 4.502 4.640 -0.002 0.000 0.202 127 D C 1.767 178.120 176.300 0.088 0.000 0.974 127 D CA 1.404 55.489 54.000 0.142 0.000 0.841 127 D CB -0.560 40.301 40.800 0.101 0.000 0.953 127 D HN 0.316 nan 8.370 nan 0.000 0.478 128 E N 0.518 120.749 120.200 0.051 0.000 2.047 128 E HA -0.100 4.249 4.350 -0.002 0.000 0.191 128 E C 2.137 178.752 176.600 0.026 0.000 0.987 128 E CA 0.982 57.392 56.400 0.017 0.000 0.799 128 E CB -0.072 29.616 29.700 -0.020 0.000 0.752 128 E HN 0.205 nan 8.360 nan 0.000 0.449 129 A N 1.461 124.305 122.820 0.040 0.000 1.908 129 A HA -0.191 4.128 4.320 -0.002 0.000 0.218 129 A C 2.374 180.005 177.584 0.078 0.000 1.181 129 A CA 1.870 53.932 52.037 0.043 0.000 0.627 129 A CB -0.704 18.326 19.000 0.050 0.000 0.818 129 A HN 0.309 nan 8.150 nan 0.000 0.445 130 A N -0.752 122.140 122.820 0.120 0.000 1.898 130 A HA 0.024 4.343 4.320 -0.002 0.000 0.216 130 A C 2.245 179.871 177.584 0.071 0.000 1.181 130 A CA 1.735 53.854 52.037 0.136 0.000 0.620 130 A CB -0.893 18.196 19.000 0.149 0.000 0.819 130 A HN 0.381 nan 8.150 nan 0.000 0.442 131 V N 1.114 121.050 119.914 0.036 0.000 2.295 131 V HA -0.259 3.860 4.120 -0.002 0.000 0.246 131 V C 2.508 178.586 176.094 -0.027 0.000 1.049 131 V CA 2.121 64.412 62.300 -0.014 0.000 1.024 131 V CB -0.908 30.909 31.823 -0.011 0.000 0.648 131 V HN 0.737 nan 8.190 nan 0.000 0.447 132 N N 0.180 118.881 118.700 0.001 0.000 2.166 132 N HA -0.145 4.593 4.740 -0.002 0.000 0.186 132 N C 1.851 177.382 175.510 0.036 0.000 1.019 132 N CA 1.395 54.444 53.050 -0.003 0.000 0.856 132 N CB -0.081 38.407 38.487 0.001 0.000 0.993 132 N HN 0.431 nan 8.380 nan 0.000 0.426 133 L N 0.682 121.971 121.223 0.111 0.000 2.191 133 L HA -0.086 4.253 4.340 -0.002 0.000 0.212 133 L C 2.405 179.433 176.870 0.263 0.000 1.103 133 L CA 1.007 56.020 54.840 0.287 0.000 0.769 133 L CB -0.277 42.029 42.059 0.411 0.000 0.908 133 L HN 0.160 nan 8.230 nan 0.000 0.438 134 A N -0.522 122.286 122.820 -0.021 0.000 2.167 134 A HA -0.066 4.253 4.320 -0.002 0.000 0.214 134 A C 1.246 178.647 177.584 -0.304 0.000 1.151 134 A CA 0.551 52.328 52.037 -0.434 0.000 0.735 134 A CB -0.212 18.283 19.000 -0.842 0.000 0.802 134 A HN 0.266 nan 8.150 nan 0.000 0.467 135 K N 1.836 122.175 120.400 -0.101 0.000 2.502 135 K HA 0.240 4.559 4.320 -0.002 0.000 0.244 135 K C -0.560 176.037 176.600 -0.004 0.000 1.249 135 K CA 0.218 56.473 56.287 -0.054 0.000 1.193 135 K CB -0.200 32.263 32.500 -0.060 0.000 1.674 135 K HN 0.483 nan 8.250 nan 0.000 0.302 136 S N -1.174 114.587 115.700 0.102 0.000 2.570 136 S HA 0.296 4.765 4.470 -0.002 0.000 0.270 136 S C 0.560 175.307 174.600 0.246 0.000 1.149 136 S CA -1.151 57.136 58.200 0.146 0.000 0.837 136 S CB 2.131 65.478 63.200 0.245 0.000 1.124 136 S HN 0.420 nan 8.310 nan 0.000 0.465 137 R N -0.320 120.310 120.500 0.216 0.000 2.096 137 R HA -0.121 4.218 4.340 -0.002 0.000 0.235 137 R C 1.836 178.320 176.300 0.307 0.000 1.127 137 R CA 2.011 58.241 56.100 0.217 0.000 0.968 137 R CB -0.460 29.952 30.300 0.186 0.000 0.861 137 R HN 0.811 nan 8.270 nan 0.000 0.440 138 W N 0.641 122.080 121.300 0.231 0.000 2.317 138 W HA -0.321 4.339 4.660 -0.000 0.000 0.318 138 W C 1.937 178.606 176.519 0.250 0.000 1.227 138 W CA 2.044 59.544 57.345 0.258 0.000 1.269 138 W CB -1.006 28.685 29.460 0.386 0.000 1.155 138 W HN 0.197 nan 8.180 nan 0.000 0.484 139 Y N 1.525 121.827 120.300 0.003 0.000 2.200 139 Y HA -0.216 4.333 4.550 -0.002 0.000 0.290 139 Y C 2.166 177.974 175.900 -0.153 0.000 1.137 139 Y CA 2.698 60.616 58.100 -0.304 0.000 1.163 139 Y CB -1.013 37.399 38.460 -0.081 0.000 0.988 139 Y HN 0.024 nan 8.280 nan 0.000 0.518 140 N N -0.497 118.274 118.700 0.117 0.000 2.166 140 N HA -0.183 4.556 4.740 -0.002 0.000 0.186 140 N C 1.658 177.128 175.510 -0.067 0.000 1.019 140 N CA 1.455 54.514 53.050 0.015 0.000 0.856 140 N CB -0.078 38.474 38.487 0.107 0.000 0.993 140 N HN 0.380 nan 8.380 nan 0.000 0.426 141 Q N -0.569 119.215 119.800 -0.026 0.000 2.163 141 Q HA 0.060 4.399 4.340 -0.002 0.000 0.198 141 Q C 0.424 176.368 176.000 -0.094 0.000 0.954 141 Q CA 1.030 56.813 55.803 -0.034 0.000 0.851 141 Q CB 0.173 28.930 28.738 0.032 0.000 0.928 141 Q HN 0.433 nan 8.270 nan 0.000 0.459 142 T N -1.653 112.799 114.554 -0.169 0.000 3.504 142 T HA 0.273 4.622 4.350 -0.002 0.000 0.286 142 T C -2.246 172.232 174.700 -0.370 0.000 1.530 142 T CA -1.537 60.442 62.100 -0.202 0.000 1.652 142 T CB 1.311 70.116 68.868 -0.106 0.000 0.895 142 T HN -0.097 nan 8.240 nan 0.000 0.674 143 P HA -0.123 nan 4.420 nan 0.000 0.215 143 P C 1.178 178.220 177.300 -0.431 0.000 1.153 143 P CA 1.152 63.864 63.100 -0.647 0.000 0.853 143 P CB 0.232 31.549 31.700 -0.639 0.000 0.788 144 N N -0.102 118.435 118.700 -0.272 0.000 2.084 144 N HA -0.140 4.599 4.740 -0.002 0.000 0.190 144 N C 2.045 177.453 175.510 -0.170 0.000 1.030 144 N CA 1.002 53.939 53.050 -0.188 0.000 0.849 144 N CB -0.855 37.552 38.487 -0.133 0.000 1.012 144 N HN 0.179 nan 8.380 nan 0.000 0.423 145 R N 0.900 121.310 120.500 -0.149 0.000 2.073 145 R HA -0.007 4.332 4.340 -0.002 0.000 0.234 145 R C 2.030 178.265 176.300 -0.108 0.000 1.134 145 R CA 1.362 57.417 56.100 -0.073 0.000 0.952 145 R CB -0.285 30.025 30.300 0.017 0.000 0.850 145 R HN 0.176 nan 8.270 nan 0.000 0.433 146 A N 1.563 124.160 122.820 -0.372 0.000 1.948 146 A HA -0.226 4.093 4.320 -0.002 0.000 0.220 146 A C 1.992 179.463 177.584 -0.189 0.000 1.177 146 A CA 1.885 53.514 52.037 -0.680 0.000 0.636 146 A CB -0.400 17.889 19.000 -1.184 0.000 0.815 146 A HN 0.401 nan 8.150 nan 0.000 0.449 147 K N -0.731 119.594 120.400 -0.125 0.000 2.103 147 K HA -0.149 4.170 4.320 -0.002 0.000 0.207 147 K C 2.294 178.910 176.600 0.026 0.000 1.048 147 K CA 1.481 57.778 56.287 0.017 0.000 0.930 147 K CB -0.214 32.282 32.500 -0.007 0.000 0.716 147 K HN 0.417 nan 8.250 nan 0.000 0.444 148 R N 0.541 121.020 120.500 -0.034 0.000 2.081 148 R HA -0.085 4.254 4.340 -0.002 0.000 0.235 148 R C 2.347 178.726 176.300 0.133 0.000 1.131 148 R CA 1.222 57.279 56.100 -0.071 0.000 0.960 148 R CB -0.371 29.742 30.300 -0.312 0.000 0.856 148 R HN 0.024 nan 8.270 nan 0.000 0.436 149 V N 1.328 121.371 119.914 0.216 0.000 2.358 149 V HA -0.204 3.915 4.120 -0.002 0.000 0.246 149 V C 2.255 178.484 176.094 0.225 0.000 1.047 149 V CA 1.556 64.000 62.300 0.239 0.000 1.035 149 V CB -0.339 31.746 31.823 0.437 0.000 0.658 149 V HN 0.268 nan 8.190 nan 0.000 0.452 150 I N 0.074 120.872 120.570 0.381 0.000 2.226 150 I HA -0.236 3.933 4.170 -0.002 0.000 0.245 150 I C 2.511 178.785 176.117 0.262 0.000 1.100 150 I CA 1.792 63.351 61.300 0.432 0.000 1.374 150 I CB -0.654 37.563 38.000 0.362 0.000 1.057 150 I HN 0.303 nan 8.210 nan 0.000 0.413 151 T N -0.019 114.627 114.554 0.153 0.000 2.833 151 T HA -0.146 4.203 4.350 -0.002 0.000 0.269 151 T C 1.892 176.608 174.700 0.027 0.000 1.054 151 T CA 1.883 64.032 62.100 0.083 0.000 1.135 151 T CB -0.274 68.624 68.868 0.050 0.000 0.869 151 T HN 0.380 nan 8.240 nan 0.000 0.466 152 T N 1.368 115.924 114.554 0.004 0.000 2.777 152 T HA 0.028 4.377 4.350 -0.002 0.000 0.266 152 T C 1.584 176.158 174.700 -0.208 0.000 1.040 152 T CA 0.982 62.988 62.100 -0.156 0.000 1.141 152 T CB -0.477 68.275 68.868 -0.192 0.000 0.868 152 T HN 0.393 nan 8.240 nan 0.000 0.444 153 F N 0.938 120.845 119.950 -0.073 0.000 2.186 153 F HA 0.037 4.563 4.527 -0.001 0.000 0.299 153 F C 2.789 178.467 175.800 -0.203 0.000 1.090 153 F CA 0.686 58.615 58.000 -0.119 0.000 1.307 153 F CB -0.085 38.948 39.000 0.056 0.000 1.019 153 F HN -0.052 nan 8.300 nan 0.000 0.489 154 R N 0.250 120.835 120.500 0.143 0.000 2.073 154 R HA -0.167 4.172 4.340 -0.002 0.000 0.234 154 R C 2.141 178.355 176.300 -0.145 0.000 1.134 154 R CA 2.093 58.235 56.100 0.070 0.000 0.952 154 R CB -0.422 29.943 30.300 0.109 0.000 0.850 154 R HN 0.352 nan 8.270 nan 0.000 0.433 155 T N -4.497 109.950 114.554 -0.179 0.000 3.037 155 T HA 0.191 4.540 4.350 -0.002 0.000 0.252 155 T C 1.298 175.793 174.700 -0.341 0.000 1.073 155 T CA 0.512 62.480 62.100 -0.220 0.000 1.091 155 T CB 0.649 69.444 68.868 -0.121 0.000 0.935 155 T HN 0.399 nan 8.240 nan 0.000 0.488 156 G N 1.814 110.357 108.800 -0.429 0.000 2.168 156 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.257 156 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.257 156 G C 0.257 174.916 174.900 -0.402 0.000 0.997 156 G CA 0.903 45.728 45.100 -0.458 0.000 0.708 156 G HN 1.259 nan 8.290 nan 0.000 0.520 157 T N -4.761 109.576 114.554 -0.362 0.000 2.888 157 T HA 0.583 4.932 4.350 -0.002 0.000 0.288 157 T C 0.317 174.790 174.700 -0.379 0.000 1.063 157 T CA -0.502 61.408 62.100 -0.318 0.000 1.010 157 T CB 1.296 70.093 68.868 -0.118 0.000 1.214 157 T HN 0.294 nan 8.240 nan 0.000 0.533 158 W N 0.383 121.682 121.300 -0.002 0.000 3.325 158 W HA 0.262 4.922 4.660 -0.001 0.000 0.370 158 W C 0.794 177.371 176.519 0.098 0.000 1.169 158 W CA -0.557 56.820 57.345 0.053 0.000 1.874 158 W CB -0.011 29.466 29.460 0.028 0.000 1.076 158 W HN 0.719 nan 8.180 nan 0.000 0.684 159 D N 0.787 121.308 120.400 0.201 0.000 2.190 159 D HA -0.209 4.430 4.640 -0.002 0.000 0.200 159 D C 2.173 178.548 176.300 0.124 0.000 0.992 159 D CA 1.634 55.721 54.000 0.144 0.000 0.854 159 D CB -0.446 40.393 40.800 0.066 0.000 0.936 159 D HN 0.220 nan 8.370 nan 0.000 0.462 160 A N -0.692 122.205 122.820 0.129 0.000 2.167 160 A HA -0.083 4.236 4.320 -0.002 0.000 0.214 160 A C 1.220 178.697 177.584 -0.178 0.000 1.151 160 A CA 0.492 52.508 52.037 -0.035 0.000 0.735 160 A CB -0.430 18.524 19.000 -0.077 0.000 0.802 160 A HN 0.233 nan 8.150 nan 0.000 0.467 161 Y N 0.129 120.506 120.300 0.128 0.000 2.458 161 Y HA 0.161 4.710 4.550 -0.002 0.000 0.256 161 Y C 0.840 176.779 175.900 0.066 0.000 1.159 161 Y CA 0.347 58.513 58.100 0.109 0.000 1.261 161 Y CB 0.072 38.633 38.460 0.168 0.000 1.119 161 Y HN 0.507 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.497 120.400 0.161 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.345 56.287 0.097 0.000 0.838 162 K CB 0.000 32.525 32.500 0.042 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543