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 1l83_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI 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 0.000 175.770 176.300 -0.883 0.000 1.140 1 M CA 0.000 54.781 55.300 -0.865 0.000 0.988 1 M CB 0.000 31.717 32.600 -1.472 0.000 1.302 2 N N 2.352 120.634 118.700 -0.697 0.000 2.853 2 N HA 0.498 5.237 4.740 -0.001 0.000 0.258 2 N C -0.031 175.330 175.510 -0.247 0.000 1.444 2 N CA -0.752 52.113 53.050 -0.309 0.000 0.837 2 N CB 0.381 38.839 38.487 -0.049 0.000 1.489 2 N HN 0.621 nan 8.380 nan 0.000 0.529 3 I N -0.270 120.259 120.570 -0.067 0.000 2.194 3 I HA -0.123 4.047 4.170 -0.001 0.000 0.246 3 I C 1.101 177.062 176.117 -0.260 0.000 1.093 3 I CA 1.549 62.745 61.300 -0.174 0.000 1.355 3 I CB -0.524 37.333 38.000 -0.239 0.000 1.046 3 I HN 0.611 nan 8.210 nan 0.000 0.413 4 F N 0.925 120.804 119.950 -0.119 0.000 2.084 4 F HA -0.163 4.363 4.527 -0.001 0.000 0.296 4 F C 2.522 178.366 175.800 0.074 0.000 1.111 4 F CA 1.929 59.907 58.000 -0.038 0.000 1.224 4 F CB -0.829 38.120 39.000 -0.086 0.000 0.991 4 F HN 0.107 nan 8.300 nan 0.000 0.471 5 E N -0.184 120.088 120.200 0.120 0.000 2.106 5 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 5 E C 2.193 178.745 176.600 -0.080 0.000 0.984 5 E CA 1.190 57.589 56.400 -0.002 0.000 0.806 5 E CB -0.283 29.343 29.700 -0.124 0.000 0.750 5 E HN 0.424 nan 8.360 nan 0.000 0.458 6 M N 0.683 120.156 119.600 -0.212 0.000 2.067 6 M HA -0.188 4.292 4.480 -0.001 0.000 0.260 6 M C 2.115 178.352 176.300 -0.104 0.000 1.069 6 M CA 1.561 56.663 55.300 -0.330 0.000 1.117 6 M CB 0.000 32.348 32.600 -0.420 0.000 1.334 6 M HN 0.132 nan 8.290 nan 0.000 0.407 7 L N -0.341 120.844 121.223 -0.064 0.000 2.141 7 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 7 L C 2.581 179.408 176.870 -0.071 0.000 1.094 7 L CA 0.993 55.790 54.840 -0.073 0.000 0.763 7 L CB -0.561 41.393 42.059 -0.175 0.000 0.908 7 L HN 0.340 nan 8.230 nan 0.000 0.437 8 R N 0.788 121.282 120.500 -0.012 0.000 2.120 8 R HA -0.142 4.197 4.340 -0.001 0.000 0.234 8 R C 1.994 178.268 176.300 -0.043 0.000 1.123 8 R CA 1.585 57.623 56.100 -0.103 0.000 0.975 8 R CB -0.404 29.879 30.300 -0.028 0.000 0.866 8 R HN 0.270 nan 8.270 nan 0.000 0.446 9 I N 0.323 120.910 120.570 0.028 0.000 2.286 9 I HA -0.186 3.983 4.170 -0.001 0.000 0.245 9 I C 1.382 177.552 176.117 0.088 0.000 1.104 9 I CA 1.338 62.685 61.300 0.078 0.000 1.397 9 I CB -0.184 37.928 38.000 0.186 0.000 1.072 9 I HN 0.171 nan 8.210 nan 0.000 0.417 10 D N 0.347 120.821 120.400 0.123 0.000 2.183 10 D HA -0.112 4.527 4.640 -0.001 0.000 0.203 10 D C 2.034 178.380 176.300 0.077 0.000 0.969 10 D CA 1.018 55.091 54.000 0.122 0.000 0.842 10 D CB 0.007 40.915 40.800 0.181 0.000 0.957 10 D HN 0.324 nan 8.370 nan 0.000 0.484 11 E N 0.024 120.245 120.200 0.035 0.000 2.364 11 E HA 0.221 4.570 4.350 -0.001 0.000 0.196 11 E C 1.364 177.968 176.600 0.007 0.000 0.990 11 E CA 0.454 56.887 56.400 0.055 0.000 0.886 11 E CB 0.772 30.508 29.700 0.059 0.000 0.866 11 E HN 0.175 nan 8.360 nan 0.000 0.493 12 G N 1.758 110.530 108.800 -0.048 0.000 2.750 12 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.228 12 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.228 12 G C -0.825 174.013 174.900 -0.104 0.000 1.367 12 G CA -0.080 44.973 45.100 -0.079 0.000 0.871 12 G HN 0.216 nan 8.290 nan 0.000 0.560 13 L N -0.473 120.686 121.223 -0.106 0.000 2.439 13 L HA 0.894 5.233 4.340 -0.001 0.000 0.270 13 L C -0.166 176.650 176.870 -0.090 0.000 0.972 13 L CA -0.665 54.124 54.840 -0.085 0.000 0.836 13 L CB 1.802 43.816 42.059 -0.074 0.000 1.255 13 L HN 0.797 nan 8.230 nan 0.000 0.404 14 R N 5.148 125.616 120.500 -0.053 0.000 2.532 14 R HA 0.490 4.829 4.340 -0.001 0.000 0.297 14 R C -0.009 176.332 176.300 0.068 0.000 0.984 14 R CA -0.664 55.400 56.100 -0.061 0.000 0.884 14 R CB 1.892 32.010 30.300 -0.303 0.000 1.182 14 R HN 0.754 nan 8.270 nan 0.000 0.442 15 L N 1.643 122.894 121.223 0.047 0.000 2.592 15 L HA 0.178 4.517 4.340 -0.001 0.000 0.227 15 L C 0.430 177.353 176.870 0.087 0.000 1.127 15 L CA 0.409 55.288 54.840 0.065 0.000 0.884 15 L CB -0.092 41.988 42.059 0.035 0.000 1.065 15 L HN 0.354 nan 8.230 nan 0.000 0.457 16 K N 0.657 121.128 120.400 0.118 0.000 2.318 16 K HA 0.442 4.761 4.320 -0.001 0.000 0.249 16 K C -0.303 176.425 176.600 0.213 0.000 0.942 16 K CA -0.599 55.763 56.287 0.125 0.000 0.808 16 K CB 1.556 34.109 32.500 0.088 0.000 1.189 16 K HN -0.123 nan 8.250 nan 0.000 0.428 17 I N 4.914 125.581 120.570 0.160 0.000 2.919 17 I HA -0.043 4.126 4.170 -0.001 0.000 0.303 17 I C -0.226 176.057 176.117 0.276 0.000 1.221 17 I CA 0.617 62.018 61.300 0.168 0.000 1.444 17 I CB -0.227 37.810 38.000 0.060 0.000 1.331 17 I HN 0.673 nan 8.210 nan 0.000 0.572 18 Y N 4.364 124.768 120.300 0.172 0.000 2.644 18 Y HA 0.634 5.183 4.550 -0.001 0.000 0.338 18 Y C -1.191 174.806 175.900 0.162 0.000 1.119 18 Y CA -1.631 56.560 58.100 0.151 0.000 1.060 18 Y CB 0.926 39.438 38.460 0.088 0.000 1.294 18 Y HN 0.259 nan 8.280 nan 0.000 0.472 19 K N 2.235 122.714 120.400 0.132 0.000 2.159 19 K HA 0.214 4.533 4.320 -0.001 0.000 0.266 19 K C -0.807 175.817 176.600 0.040 0.000 0.975 19 K CA -0.798 55.450 56.287 -0.066 0.000 0.865 19 K CB 1.217 33.651 32.500 -0.111 0.000 1.087 19 K HN 0.869 nan 8.250 nan 0.000 0.446 20 D N 0.595 120.945 120.400 -0.083 0.000 2.398 20 D HA -0.070 4.569 4.640 -0.001 0.000 0.264 20 D C 1.117 177.423 176.300 0.010 0.000 1.263 20 D CA -0.141 53.886 54.000 0.046 0.000 1.037 20 D CB 0.106 40.923 40.800 0.029 0.000 1.101 20 D HN 0.562 nan 8.370 nan 0.000 0.551 21 T N -2.988 111.586 114.554 0.034 0.000 2.962 21 T HA -0.107 4.242 4.350 -0.001 0.000 0.270 21 T C 1.050 175.697 174.700 -0.089 0.000 1.088 21 T CA 0.851 62.947 62.100 -0.006 0.000 1.127 21 T CB -0.194 68.690 68.868 0.025 0.000 0.883 21 T HN 0.380 nan 8.240 nan 0.000 0.493 22 E N 0.792 120.883 120.200 -0.180 0.000 2.479 22 E HA 0.249 4.598 4.350 -0.001 0.000 0.193 22 E C 1.558 177.795 176.600 -0.604 0.000 1.049 22 E CA 0.556 56.735 56.400 -0.369 0.000 0.870 22 E CB 0.246 29.686 29.700 -0.434 0.000 0.944 22 E HN 0.739 nan 8.360 nan 0.000 0.492 23 G N 1.171 109.700 108.800 -0.451 0.000 2.131 23 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.223 23 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.223 23 G C -0.341 174.274 174.900 -0.475 0.000 0.990 23 G CA -0.139 44.713 45.100 -0.413 0.000 0.671 23 G HN 0.114 nan 8.290 nan 0.000 0.521 24 Y N -0.359 119.815 120.300 -0.211 0.000 2.352 24 Y HA 0.629 5.178 4.550 -0.001 0.000 0.326 24 Y C 0.694 176.414 175.900 -0.300 0.000 1.166 24 Y CA -2.135 55.806 58.100 -0.265 0.000 1.182 24 Y CB 0.491 38.863 38.460 -0.146 0.000 1.216 24 Y HN 0.154 nan 8.280 nan 0.000 0.474 25 Y N 1.614 121.957 120.300 0.072 0.000 2.677 25 Y HA 0.181 4.730 4.550 -0.001 0.000 0.335 25 Y C 0.656 176.468 175.900 -0.148 0.000 1.162 25 Y CA 0.158 58.221 58.100 -0.061 0.000 1.483 25 Y CB -0.333 38.115 38.460 -0.021 0.000 1.209 25 Y HN 0.502 nan 8.280 nan 0.000 0.528 26 T N 4.606 119.037 114.554 -0.205 0.000 2.887 26 T HA 0.753 5.102 4.350 -0.001 0.000 0.292 26 T C -1.117 173.393 174.700 -0.317 0.000 1.087 26 T CA -0.731 61.159 62.100 -0.351 0.000 1.009 26 T CB 2.167 70.632 68.868 -0.672 0.000 1.203 26 T HN 0.473 nan 8.240 nan 0.000 0.518 27 I N -0.501 120.076 120.570 0.010 0.000 3.093 27 I HA 0.583 4.753 4.170 -0.001 0.000 0.308 27 I C 0.562 176.877 176.117 0.330 0.000 1.303 27 I CA 0.355 61.800 61.300 0.242 0.000 0.975 27 I CB 1.603 39.709 38.000 0.175 0.000 1.286 27 I HN 0.901 nan 8.210 nan 0.000 0.459 28 G N 4.529 113.505 108.800 0.293 0.000 2.556 28 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.283 28 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.283 28 G C -0.034 174.967 174.900 0.167 0.000 1.177 28 G CA 0.412 45.624 45.100 0.187 0.000 0.978 28 G HN 0.767 nan 8.290 nan 0.000 0.554 29 I N 2.718 123.345 120.570 0.095 0.000 2.373 29 I HA 0.481 4.650 4.170 -0.001 0.000 0.287 29 I C 1.403 177.649 176.117 0.216 0.000 1.124 29 I CA 0.935 62.207 61.300 -0.048 0.000 1.273 29 I CB 0.196 37.812 38.000 -0.640 0.000 1.578 29 I HN 1.793 nan 8.210 nan 0.000 0.572 30 G N 2.334 111.330 108.800 0.327 0.000 2.176 30 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.252 30 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.252 30 G C 0.146 175.222 174.900 0.293 0.000 1.024 30 G CA -0.089 45.249 45.100 0.397 0.000 0.755 30 G HN 0.706 nan 8.290 nan 0.000 0.507 31 H N -0.212 118.961 119.070 0.172 0.000 2.911 31 H HA 0.528 5.083 4.556 -0.001 0.000 0.273 31 H C 0.690 176.022 175.328 0.005 0.000 1.157 31 H CA -0.851 55.238 56.048 0.069 0.000 1.402 31 H CB 0.389 30.212 29.762 0.102 0.000 1.463 31 H HN 0.342 nan 8.280 nan 0.000 0.475 32 L N 5.652 126.617 121.223 -0.430 0.000 2.499 32 L HA 0.021 4.360 4.340 -0.001 0.000 0.273 32 L C -0.071 176.575 176.870 -0.374 0.000 1.195 32 L CA 0.595 55.247 54.840 -0.313 0.000 0.882 32 L CB 0.169 42.079 42.059 -0.249 0.000 1.133 32 L HN 0.876 nan 8.230 nan 0.000 0.483 33 L N 2.900 124.035 121.223 -0.145 0.000 2.269 33 L HA 0.241 4.581 4.340 -0.001 0.000 0.200 33 L C 0.712 177.548 176.870 -0.057 0.000 1.069 33 L CA 0.739 55.548 54.840 -0.052 0.000 0.804 33 L CB 0.072 42.162 42.059 0.051 0.000 0.987 33 L HN 0.790 nan 8.230 nan 0.000 0.468 34 T N -1.709 112.817 114.554 -0.046 0.000 2.977 34 T HA 0.188 4.537 4.350 -0.001 0.000 0.345 34 T C -0.440 174.169 174.700 -0.151 0.000 1.562 34 T CA -0.642 61.414 62.100 -0.074 0.000 1.090 34 T CB 1.468 70.343 68.868 0.011 0.000 1.383 34 T HN 0.009 nan 8.240 nan 0.000 0.484 35 K N 1.340 121.555 120.400 -0.309 0.000 2.444 35 K HA 0.183 4.502 4.320 -0.001 0.000 0.193 35 K C 0.962 177.491 176.600 -0.118 0.000 1.024 35 K CA -0.054 55.903 56.287 -0.551 0.000 1.077 35 K CB 0.300 32.312 32.500 -0.813 0.000 0.833 35 K HN 0.503 nan 8.250 nan 0.000 0.517 36 S N 1.607 117.303 115.700 -0.007 0.000 2.564 36 S HA 0.127 4.596 4.470 -0.001 0.000 0.278 36 S C -1.857 172.851 174.600 0.180 0.000 1.333 36 S CA -1.310 56.934 58.200 0.074 0.000 1.048 36 S CB 0.875 64.111 63.200 0.060 0.000 0.900 36 S HN -0.117 nan 8.310 nan 0.000 0.505 37 P HA 0.078 nan 4.420 nan 0.000 0.233 37 P C 0.128 177.636 177.300 0.346 0.000 1.167 37 P CA 0.362 63.578 63.100 0.194 0.000 0.770 37 P CB 0.027 31.793 31.700 0.110 0.000 0.837 38 S N 0.231 116.082 115.700 0.253 0.000 2.474 38 S HA 0.143 4.613 4.470 -0.001 0.000 0.276 38 S C 1.033 175.628 174.600 -0.009 0.000 1.227 38 S CA -0.644 57.640 58.200 0.140 0.000 1.050 38 S CB -0.008 63.225 63.200 0.055 0.000 0.939 38 S HN -0.103 nan 8.310 nan 0.000 0.490 39 L N 6.012 127.137 121.223 -0.164 0.000 2.362 39 L HA 0.069 4.408 4.340 -0.001 0.000 0.219 39 L C 1.713 178.398 176.870 -0.308 0.000 1.134 39 L CA 1.616 56.126 54.840 -0.549 0.000 0.807 39 L CB -0.453 41.370 42.059 -0.393 0.000 0.927 39 L HN 0.692 nan 8.230 nan 0.000 0.447 40 N N -0.115 118.497 118.700 -0.147 0.000 2.290 40 N HA -0.028 4.711 4.740 -0.001 0.000 0.179 40 N C 1.824 177.287 175.510 -0.078 0.000 1.016 40 N CA 1.146 54.139 53.050 -0.095 0.000 0.871 40 N CB -0.133 38.324 38.487 -0.050 0.000 0.987 40 N HN 0.466 nan 8.380 nan 0.000 0.431 41 A N 1.541 124.327 122.820 -0.056 0.000 1.933 41 A HA 0.010 4.329 4.320 -0.001 0.000 0.218 41 A C 2.411 179.969 177.584 -0.044 0.000 1.175 41 A CA 1.758 53.778 52.037 -0.029 0.000 0.628 41 A CB -0.608 18.395 19.000 0.005 0.000 0.814 41 A HN 0.317 nan 8.150 nan 0.000 0.444 42 A N -0.284 122.476 122.820 -0.100 0.000 1.877 42 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 42 A C 2.123 179.647 177.584 -0.100 0.000 1.186 42 A CA 1.813 53.780 52.037 -0.118 0.000 0.620 42 A CB -0.424 18.372 19.000 -0.339 0.000 0.822 42 A HN 0.516 nan 8.150 nan 0.000 0.443 43 K N -0.526 119.796 120.400 -0.130 0.000 2.097 43 K HA -0.086 4.233 4.320 -0.001 0.000 0.206 43 K C 2.451 179.026 176.600 -0.040 0.000 1.049 43 K CA 1.297 57.537 56.287 -0.079 0.000 0.933 43 K CB -0.195 32.256 32.500 -0.082 0.000 0.717 43 K HN 0.412 nan 8.250 nan 0.000 0.442 44 S N 0.743 116.421 115.700 -0.037 0.000 2.356 44 S HA -0.137 4.332 4.470 -0.001 0.000 0.223 44 S C 1.720 176.316 174.600 -0.006 0.000 1.032 44 S CA 1.201 59.390 58.200 -0.019 0.000 1.005 44 S CB -0.073 63.115 63.200 -0.019 0.000 0.867 44 S HN 0.239 nan 8.310 nan 0.000 0.449 45 E N 0.817 121.016 120.200 -0.002 0.000 2.077 45 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 45 E C 2.090 178.710 176.600 0.033 0.000 0.989 45 E CA 0.674 57.085 56.400 0.017 0.000 0.800 45 E CB -0.597 29.116 29.700 0.022 0.000 0.746 45 E HN 0.377 nan 8.360 nan 0.000 0.452 46 L N 2.010 123.248 121.223 0.026 0.000 2.012 46 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 46 L C 1.586 178.465 176.870 0.015 0.000 1.073 46 L CA 1.986 56.845 54.840 0.031 0.000 0.748 46 L CB -0.588 41.484 42.059 0.021 0.000 0.891 46 L HN -0.060 nan 8.230 nan 0.000 0.431 47 D N -0.528 119.875 120.400 0.005 0.000 2.144 47 D HA -0.223 4.416 4.640 -0.001 0.000 0.199 47 D C 2.135 178.436 176.300 0.003 0.000 0.984 47 D CA 1.390 55.391 54.000 0.002 0.000 0.834 47 D CB -0.060 40.738 40.800 -0.003 0.000 0.955 47 D HN 0.427 nan 8.370 nan 0.000 0.465 48 K N 0.814 121.218 120.400 0.007 0.000 2.057 48 K HA -0.089 4.231 4.320 -0.001 0.000 0.207 48 K C 2.002 178.608 176.600 0.010 0.000 1.049 48 K CA 1.357 57.650 56.287 0.008 0.000 0.931 48 K CB -0.039 32.468 32.500 0.011 0.000 0.714 48 K HN 0.011 nan 8.250 nan 0.000 0.440 49 A N 1.112 123.942 122.820 0.016 0.000 1.902 49 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 49 A C 1.980 179.552 177.584 -0.019 0.000 1.181 49 A CA 1.338 53.376 52.037 0.003 0.000 0.623 49 A CB -0.396 18.609 19.000 0.008 0.000 0.818 49 A HN 0.328 nan 8.150 nan 0.000 0.443 50 I N -1.312 119.249 120.570 -0.014 0.000 2.716 50 I HA 0.086 4.255 4.170 -0.001 0.000 0.259 50 I C 1.826 177.939 176.117 -0.006 0.000 1.172 50 I CA 1.296 62.588 61.300 -0.013 0.000 1.478 50 I CB -1.707 36.288 38.000 -0.008 0.000 1.104 50 I HN 0.537 nan 8.210 nan 0.000 0.439 51 G N 2.731 111.529 108.800 -0.003 0.000 2.149 51 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.235 51 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.235 51 G C 0.366 175.266 174.900 -0.001 0.000 1.018 51 G CA 0.480 45.579 45.100 -0.002 0.000 0.728 51 G HN 0.636 nan 8.290 nan 0.000 0.508 52 R N -1.865 118.635 120.500 -0.001 0.000 2.728 52 R HA 0.461 4.800 4.340 -0.001 0.000 0.274 52 R C -1.273 175.027 176.300 -0.001 0.000 1.030 52 R CA -0.875 55.224 56.100 -0.001 0.000 0.876 52 R CB 0.160 30.460 30.300 0.000 0.000 1.259 52 R HN 0.022 nan 8.270 nan 0.000 0.468 53 N N 0.611 119.311 118.700 -0.001 0.000 2.402 53 N HA 0.063 4.802 4.740 -0.001 0.000 0.252 53 N C 0.440 175.950 175.510 -0.001 0.000 1.118 53 N CA 0.322 53.371 53.050 -0.002 0.000 0.945 53 N CB 1.243 39.728 38.487 -0.003 0.000 1.147 53 N HN 0.660 nan 8.380 nan 0.000 0.495 54 T N -0.269 114.285 114.554 -0.001 0.000 3.022 54 T HA 0.103 4.452 4.350 -0.001 0.000 0.250 54 T C 0.841 175.542 174.700 0.002 0.000 1.060 54 T CA -0.248 61.853 62.100 0.002 0.000 1.013 54 T CB -0.027 68.844 68.868 0.006 0.000 0.982 54 T HN 0.459 nan 8.240 nan 0.000 0.508 55 N N 1.181 119.879 118.700 -0.004 0.000 2.714 55 N HA -0.184 4.556 4.740 -0.001 0.000 0.250 55 N C 1.007 176.514 175.510 -0.005 0.000 1.117 55 N CA 1.513 54.559 53.050 -0.006 0.000 0.719 55 N CB -1.582 36.903 38.487 -0.003 0.000 1.081 55 N HN 1.175 nan 8.380 nan 0.000 0.557 56 G N -3.223 105.574 108.800 -0.004 0.000 2.157 56 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.248 56 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.248 56 G C -0.163 174.752 174.900 0.025 0.000 0.979 56 G CA 0.334 45.435 45.100 0.002 0.000 0.650 56 G HN 0.826 nan 8.290 nan 0.000 0.529 57 V N 1.615 121.543 119.914 0.023 0.000 2.709 57 V HA 0.797 4.916 4.120 -0.001 0.000 0.308 57 V C 0.371 176.482 176.094 0.028 0.000 1.062 57 V CA -0.405 61.914 62.300 0.032 0.000 0.901 57 V CB 1.966 33.804 31.823 0.025 0.000 1.003 57 V HN 0.778 nan 8.190 nan 0.000 0.425 58 I N 0.803 121.394 120.570 0.035 0.000 3.108 58 I HA 0.904 5.073 4.170 -0.001 0.000 0.312 58 I C 0.208 176.341 176.117 0.027 0.000 1.095 58 I CA -0.614 60.703 61.300 0.029 0.000 1.000 58 I CB 2.554 40.574 38.000 0.033 0.000 1.229 58 I HN 0.661 nan 8.210 nan 0.000 0.454 59 T N -0.798 113.769 114.554 0.021 0.000 2.881 59 T HA 0.329 4.678 4.350 -0.001 0.000 0.278 59 T C 0.769 175.483 174.700 0.023 0.000 0.982 59 T CA -0.442 61.669 62.100 0.018 0.000 0.989 59 T CB 1.789 70.665 68.868 0.013 0.000 1.058 59 T HN 0.892 nan 8.240 nan 0.000 0.529 60 K N 0.287 120.698 120.400 0.019 0.000 2.074 60 K HA -0.183 4.136 4.320 -0.001 0.000 0.209 60 K C 1.585 178.203 176.600 0.029 0.000 1.048 60 K CA 2.078 58.377 56.287 0.021 0.000 0.926 60 K CB -0.424 32.084 32.500 0.013 0.000 0.713 60 K HN 0.627 nan 8.250 nan 0.000 0.444 61 D N 0.535 120.948 120.400 0.022 0.000 2.104 61 D HA -0.162 4.477 4.640 -0.001 0.000 0.194 61 D C 1.733 178.052 176.300 0.031 0.000 0.994 61 D CA 1.310 55.324 54.000 0.024 0.000 0.830 61 D CB -0.149 40.659 40.800 0.013 0.000 0.959 61 D HN 0.402 nan 8.370 nan 0.000 0.452 62 E N 0.464 120.680 120.200 0.026 0.000 2.110 62 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 62 E C 2.095 178.715 176.600 0.035 0.000 0.988 62 E CA 0.981 57.394 56.400 0.022 0.000 0.804 62 E CB -0.047 29.661 29.700 0.014 0.000 0.745 62 E HN 0.208 nan 8.360 nan 0.000 0.458 63 A N 1.354 124.203 122.820 0.049 0.000 1.877 63 A HA -0.246 4.074 4.320 -0.001 0.000 0.216 63 A C 1.919 179.582 177.584 0.131 0.000 1.186 63 A CA 1.561 53.642 52.037 0.073 0.000 0.620 63 A CB -0.408 18.627 19.000 0.059 0.000 0.822 63 A HN 0.156 nan 8.150 nan 0.000 0.443 64 E N -0.634 119.644 120.200 0.130 0.000 2.150 64 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 64 E C 2.065 178.782 176.600 0.195 0.000 0.985 64 E CA 1.288 57.810 56.400 0.204 0.000 0.814 64 E CB -0.080 29.700 29.700 0.133 0.000 0.752 64 E HN 0.656 nan 8.360 nan 0.000 0.466 65 K N 0.887 121.352 120.400 0.109 0.000 2.025 65 K HA -0.133 4.186 4.320 -0.001 0.000 0.207 65 K C 2.062 178.719 176.600 0.094 0.000 1.049 65 K CA 0.887 57.220 56.287 0.077 0.000 0.933 65 K CB -0.020 32.500 32.500 0.035 0.000 0.714 65 K HN 0.052 nan 8.250 nan 0.000 0.438 66 L N 0.190 121.457 121.223 0.073 0.000 2.012 66 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 66 L C 2.444 179.453 176.870 0.232 0.000 1.073 66 L CA 1.127 55.980 54.840 0.021 0.000 0.748 66 L CB -0.583 41.366 42.059 -0.184 0.000 0.891 66 L HN 0.215 nan 8.230 nan 0.000 0.431 67 F N 1.481 121.520 119.950 0.148 0.000 2.095 67 F HA -0.245 4.282 4.527 -0.001 0.000 0.298 67 F C 2.486 178.470 175.800 0.305 0.000 1.104 67 F CA 1.550 59.710 58.000 0.267 0.000 1.232 67 F CB -0.615 38.530 39.000 0.242 0.000 0.987 67 F HN 0.123 nan 8.300 nan 0.000 0.475 68 N N 0.476 119.309 118.700 0.221 0.000 2.104 68 N HA -0.204 4.536 4.740 -0.001 0.000 0.190 68 N C 1.864 177.448 175.510 0.124 0.000 1.024 68 N CA 1.657 54.793 53.050 0.143 0.000 0.853 68 N CB -0.541 37.990 38.487 0.073 0.000 1.008 68 N HN 0.534 nan 8.380 nan 0.000 0.424 69 Q N 0.292 120.164 119.800 0.120 0.000 2.084 69 Q HA -0.103 4.236 4.340 -0.001 0.000 0.202 69 Q C 1.085 177.152 176.000 0.112 0.000 0.978 69 Q CA 1.062 56.922 55.803 0.094 0.000 0.844 69 Q CB 0.006 28.788 28.738 0.073 0.000 0.898 69 Q HN 0.331 nan 8.270 nan 0.000 0.426 70 D N -0.108 120.404 120.400 0.188 0.000 2.144 70 D HA -0.102 4.537 4.640 -0.001 0.000 0.200 70 D C 1.948 178.373 176.300 0.208 0.000 0.978 70 D CA 0.756 54.878 54.000 0.204 0.000 0.833 70 D CB -0.037 40.950 40.800 0.311 0.000 0.961 70 D HN 0.041 nan 8.370 nan 0.000 0.470 71 V N 0.990 120.995 119.914 0.151 0.000 2.307 71 V HA -0.222 3.897 4.120 -0.001 0.000 0.245 71 V C 2.127 178.206 176.094 -0.025 0.000 1.045 71 V CA 1.712 63.993 62.300 -0.032 0.000 1.024 71 V CB -0.408 31.109 31.823 -0.511 0.000 0.651 71 V HN 0.064 nan 8.190 nan 0.000 0.449 72 D N 0.327 120.731 120.400 0.007 0.000 2.106 72 D HA -0.189 4.450 4.640 -0.001 0.000 0.191 72 D C 2.150 178.451 176.300 0.003 0.000 0.997 72 D CA 1.812 55.821 54.000 0.015 0.000 0.834 72 D CB -0.234 40.590 40.800 0.040 0.000 0.956 72 D HN 0.362 nan 8.370 nan 0.000 0.448 73 A N 0.381 123.211 122.820 0.016 0.000 1.940 73 A HA -0.035 4.284 4.320 -0.001 0.000 0.219 73 A C 2.350 179.921 177.584 -0.020 0.000 1.176 73 A CA 2.475 54.511 52.037 -0.001 0.000 0.631 73 A CB -1.058 17.946 19.000 0.006 0.000 0.814 73 A HN 0.324 nan 8.150 nan 0.000 0.446 74 A N -0.473 122.347 122.820 -0.001 0.000 1.877 74 A HA -0.032 4.287 4.320 -0.001 0.000 0.216 74 A C 2.244 179.786 177.584 -0.069 0.000 1.186 74 A CA 1.912 53.944 52.037 -0.009 0.000 0.620 74 A CB -1.073 17.977 19.000 0.084 0.000 0.822 74 A HN 0.441 nan 8.150 nan 0.000 0.443 75 V N 0.096 119.961 119.914 -0.081 0.000 2.287 75 V HA -0.315 3.804 4.120 -0.001 0.000 0.248 75 V C 2.629 178.621 176.094 -0.170 0.000 1.053 75 V CA 2.390 64.597 62.300 -0.155 0.000 1.027 75 V CB -0.916 30.849 31.823 -0.096 0.000 0.646 75 V HN 0.531 nan 8.190 nan 0.000 0.447 76 R N 0.174 120.617 120.500 -0.095 0.000 2.096 76 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 76 R C 2.480 178.729 176.300 -0.084 0.000 1.127 76 R CA 1.416 57.471 56.100 -0.076 0.000 0.968 76 R CB -0.816 29.460 30.300 -0.040 0.000 0.861 76 R HN 0.614 nan 8.270 nan 0.000 0.440 77 G N 1.100 109.850 108.800 -0.084 0.000 2.418 77 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.217 77 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.217 77 G C 1.438 176.276 174.900 -0.103 0.000 1.158 77 G CA 0.527 45.580 45.100 -0.078 0.000 0.771 77 G HN 0.152 nan 8.290 nan 0.000 0.545 78 I N 0.499 120.973 120.570 -0.161 0.000 2.142 78 I HA -0.147 4.023 4.170 -0.001 0.000 0.240 78 I C 2.644 178.647 176.117 -0.190 0.000 1.078 78 I CA 0.839 62.011 61.300 -0.214 0.000 1.343 78 I CB -0.187 37.553 38.000 -0.433 0.000 1.046 78 I HN 0.111 nan 8.210 nan 0.000 0.405 79 L N -0.067 121.032 121.223 -0.206 0.000 2.265 79 L HA -0.176 4.163 4.340 -0.001 0.000 0.215 79 L C 2.463 179.298 176.870 -0.060 0.000 1.117 79 L CA 1.137 55.905 54.840 -0.119 0.000 0.782 79 L CB -0.579 41.424 42.059 -0.093 0.000 0.914 79 L HN 0.201 nan 8.230 nan 0.000 0.441 80 R N -0.557 119.908 120.500 -0.059 0.000 2.246 80 R HA 0.045 4.384 4.340 -0.001 0.000 0.199 80 R C 0.711 176.994 176.300 -0.029 0.000 0.984 80 R CA -0.085 55.993 56.100 -0.036 0.000 1.015 80 R CB -0.017 30.262 30.300 -0.036 0.000 0.930 80 R HN 0.237 nan 8.270 nan 0.000 0.475 81 N N 0.855 119.533 118.700 -0.037 0.000 2.408 81 N HA 0.069 4.808 4.740 -0.001 0.000 0.257 81 N C 0.433 175.937 175.510 -0.010 0.000 1.064 81 N CA 0.081 53.116 53.050 -0.025 0.000 0.952 81 N CB 1.697 40.165 38.487 -0.031 0.000 1.093 81 N HN 0.035 nan 8.380 nan 0.000 0.490 82 A N 4.373 127.190 122.820 -0.004 0.000 2.019 82 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 82 A C 1.905 179.495 177.584 0.010 0.000 1.164 82 A CA 1.432 53.471 52.037 0.004 0.000 0.644 82 A CB -0.003 18.999 19.000 0.003 0.000 0.805 82 A HN 0.679 nan 8.150 nan 0.000 0.449 83 K N -0.671 119.734 120.400 0.008 0.000 2.211 83 K HA 0.262 4.581 4.320 -0.001 0.000 0.201 83 K C 1.636 178.249 176.600 0.023 0.000 1.052 83 K CA 0.568 56.864 56.287 0.014 0.000 0.973 83 K CB -0.105 32.403 32.500 0.014 0.000 0.766 83 K HN 0.483 nan 8.250 nan 0.000 0.466 84 L N 0.057 121.291 121.223 0.018 0.000 2.168 84 L HA 0.045 4.384 4.340 -0.001 0.000 0.203 84 L C 2.288 179.201 176.870 0.071 0.000 1.078 84 L CA 0.654 55.514 54.840 0.032 0.000 0.780 84 L CB -0.304 41.754 42.059 -0.003 0.000 0.939 84 L HN 0.075 nan 8.230 nan 0.000 0.451 85 K N 0.769 121.197 120.400 0.046 0.000 2.034 85 K HA -0.203 4.116 4.320 -0.001 0.000 0.214 85 K C -0.557 176.119 176.600 0.126 0.000 1.051 85 K CA 2.019 58.353 56.287 0.078 0.000 0.931 85 K CB -0.807 31.715 32.500 0.037 0.000 0.715 85 K HN 0.158 nan 8.250 nan 0.000 0.446 86 P HA -0.126 nan 4.420 nan 0.000 0.216 86 P C 1.462 178.813 177.300 0.085 0.000 1.153 86 P CA 1.084 64.227 63.100 0.072 0.000 0.848 86 P CB -0.025 31.701 31.700 0.043 0.000 0.787 87 V N -1.025 118.945 119.914 0.094 0.000 2.261 87 V HA -0.271 3.849 4.120 -0.001 0.000 0.246 87 V C 2.475 178.656 176.094 0.145 0.000 1.047 87 V CA 1.798 64.158 62.300 0.100 0.000 1.015 87 V CB -1.671 30.202 31.823 0.085 0.000 0.642 87 V HN -0.015 nan 8.190 nan 0.000 0.446 88 Y N 1.553 121.886 120.300 0.055 0.000 2.151 88 Y HA -0.289 4.259 4.550 -0.003 0.000 0.284 88 Y C 2.364 178.299 175.900 0.059 0.000 1.166 88 Y CA 2.186 60.325 58.100 0.064 0.000 1.163 88 Y CB -0.354 38.132 38.460 0.044 0.000 0.974 88 Y HN 0.303 nan 8.280 nan 0.000 0.511 89 D N -0.915 119.569 120.400 0.141 0.000 2.178 89 D HA -0.157 4.483 4.640 -0.001 0.000 0.201 89 D C 2.411 178.715 176.300 0.006 0.000 0.980 89 D CA 1.541 55.578 54.000 0.062 0.000 0.842 89 D CB -0.439 40.418 40.800 0.095 0.000 0.948 89 D HN 0.489 nan 8.370 nan 0.000 0.472 90 S N -0.496 115.221 115.700 0.028 0.000 2.481 90 S HA -0.020 4.450 4.470 -0.001 0.000 0.231 90 S C 1.054 175.680 174.600 0.044 0.000 0.996 90 S CA 0.010 58.231 58.200 0.035 0.000 0.942 90 S CB -0.251 62.976 63.200 0.046 0.000 0.768 90 S HN 0.106 nan 8.310 nan 0.000 0.520 91 L N 2.889 124.110 121.223 -0.003 0.000 2.439 91 L HA 0.352 4.691 4.340 -0.001 0.000 0.261 91 L C 0.687 177.514 176.870 -0.071 0.000 1.153 91 L CA -0.876 53.969 54.840 0.008 0.000 0.808 91 L CB 0.393 42.424 42.059 -0.046 0.000 1.126 91 L HN 0.389 nan 8.230 nan 0.000 0.460 92 D N 0.980 121.342 120.400 -0.063 0.000 2.398 92 D HA 0.108 4.747 4.640 -0.001 0.000 0.247 92 D C 0.754 176.954 176.300 -0.167 0.000 1.227 92 D CA -0.162 53.776 54.000 -0.104 0.000 0.980 92 D CB 1.343 42.077 40.800 -0.109 0.000 1.106 92 D HN 0.557 nan 8.370 nan 0.000 0.493 93 A N 0.465 123.200 122.820 -0.141 0.000 1.933 93 A HA -0.105 4.215 4.320 -0.001 0.000 0.218 93 A C 2.371 179.843 177.584 -0.186 0.000 1.175 93 A CA 1.516 53.477 52.037 -0.128 0.000 0.628 93 A CB -0.876 18.095 19.000 -0.047 0.000 0.814 93 A HN 0.428 nan 8.150 nan 0.000 0.444 94 V N -0.055 119.673 119.914 -0.309 0.000 2.270 94 V HA -0.254 3.866 4.120 -0.001 0.000 0.245 94 V C 2.593 178.341 176.094 -0.575 0.000 1.043 94 V CA 2.198 64.131 62.300 -0.611 0.000 1.014 94 V CB -0.828 30.499 31.823 -0.826 0.000 0.645 94 V HN 0.530 nan 8.190 nan 0.000 0.447 95 R N -0.221 120.011 120.500 -0.447 0.000 2.120 95 R HA -0.122 4.217 4.340 -0.001 0.000 0.234 95 R C 2.494 178.633 176.300 -0.270 0.000 1.123 95 R CA 1.278 57.147 56.100 -0.384 0.000 0.975 95 R CB -0.353 29.819 30.300 -0.213 0.000 0.866 95 R HN 0.489 nan 8.270 nan 0.000 0.446 96 R N 0.271 120.628 120.500 -0.239 0.000 2.096 96 R HA -0.079 4.260 4.340 -0.001 0.000 0.235 96 R C 2.304 178.578 176.300 -0.043 0.000 1.127 96 R CA 1.318 57.295 56.100 -0.204 0.000 0.968 96 R CB -0.307 29.754 30.300 -0.398 0.000 0.861 96 R HN 0.208 nan 8.270 nan 0.000 0.440 97 A N 1.211 123.957 122.820 -0.123 0.000 1.930 97 A HA -0.082 4.237 4.320 -0.001 0.000 0.217 97 A C 2.358 179.858 177.584 -0.141 0.000 1.175 97 A CA 1.554 53.555 52.037 -0.059 0.000 0.627 97 A CB -0.520 18.522 19.000 0.069 0.000 0.815 97 A HN 0.383 nan 8.150 nan 0.000 0.443 98 A N -0.105 122.496 122.820 -0.365 0.000 1.933 98 A HA 0.163 4.482 4.320 -0.001 0.000 0.218 98 A C 2.470 179.882 177.584 -0.286 0.000 1.175 98 A CA 1.998 53.706 52.037 -0.548 0.000 0.628 98 A CB -0.907 17.276 19.000 -1.361 0.000 0.814 98 A HN 1.012 nan 8.150 nan 0.000 0.444 99 A N -0.054 122.735 122.820 -0.052 0.000 1.898 99 A HA -0.050 4.269 4.320 -0.001 0.000 0.216 99 A C 2.093 179.767 177.584 0.150 0.000 1.181 99 A CA 1.450 53.653 52.037 0.278 0.000 0.620 99 A CB -0.573 18.684 19.000 0.428 0.000 0.819 99 A HN 0.494 nan 8.150 nan 0.000 0.442 100 I N -0.001 120.641 120.570 0.119 0.000 2.286 100 I HA -0.251 3.918 4.170 -0.001 0.000 0.248 100 I C 2.503 178.663 176.117 0.072 0.000 1.115 100 I CA 1.289 62.632 61.300 0.072 0.000 1.392 100 I CB -0.432 37.591 38.000 0.039 0.000 1.065 100 I HN 0.407 nan 8.210 nan 0.000 0.418 101 N N 1.412 120.136 118.700 0.040 0.000 2.069 101 N HA -0.197 4.542 4.740 -0.001 0.000 0.191 101 N C 1.966 177.552 175.510 0.127 0.000 1.031 101 N CA 1.788 54.880 53.050 0.071 0.000 0.852 101 N CB -0.127 38.393 38.487 0.055 0.000 1.018 101 N HN 0.263 nan 8.380 nan 0.000 0.423 102 M N 0.000 119.634 119.600 0.056 0.000 2.080 102 M HA -0.157 4.322 4.480 -0.001 0.000 0.260 102 M C 2.215 178.468 176.300 -0.079 0.000 1.068 102 M CA 1.244 56.484 55.300 -0.100 0.000 1.109 102 M CB -0.233 32.210 32.600 -0.263 0.000 1.342 102 M HN -0.033 nan 8.290 nan 0.000 0.405 103 V N -0.228 119.676 119.914 -0.017 0.000 2.343 103 V HA -0.274 3.846 4.120 -0.001 0.000 0.247 103 V C 2.099 178.225 176.094 0.054 0.000 1.051 103 V CA 1.858 64.150 62.300 -0.014 0.000 1.036 103 V CB -0.801 31.010 31.823 -0.020 0.000 0.654 103 V HN 0.378 nan 8.190 nan 0.000 0.451 104 F N 0.611 120.548 119.950 -0.021 0.000 2.161 104 F HA -0.247 4.279 4.527 -0.002 0.000 0.300 104 F C 2.542 178.365 175.800 0.038 0.000 1.089 104 F CA 2.396 60.408 58.000 0.020 0.000 1.282 104 F CB -0.130 38.903 39.000 0.054 0.000 1.010 104 F HN 0.152 nan 8.300 nan 0.000 0.485 105 Q N 0.004 119.986 119.800 0.302 0.000 2.089 105 Q HA -0.132 4.207 4.340 -0.001 0.000 0.195 105 Q C 1.941 177.991 176.000 0.084 0.000 0.963 105 Q CA 1.693 57.635 55.803 0.232 0.000 0.834 105 Q CB -0.047 28.856 28.738 0.275 0.000 0.906 105 Q HN 0.613 nan 8.270 nan 0.000 0.452 106 M N -2.194 117.407 119.600 0.002 0.000 2.306 106 M HA 0.405 4.884 4.480 -0.001 0.000 0.292 106 M C 0.358 176.631 176.300 -0.044 0.000 1.018 106 M CA 0.483 55.767 55.300 -0.027 0.000 1.007 106 M CB 1.372 33.926 32.600 -0.076 0.000 1.510 106 M HN 0.117 nan 8.290 nan 0.000 0.537 107 G N 2.680 111.443 108.800 -0.060 0.000 2.758 107 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.686 107 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.686 107 G C -0.024 174.839 174.900 -0.063 0.000 1.389 107 G CA 0.169 45.230 45.100 -0.065 0.000 0.845 107 G HN 0.788 nan 8.290 nan 0.000 0.572 108 E N -0.710 119.456 120.200 -0.056 0.000 2.150 108 E HA -0.089 4.260 4.350 -0.001 0.000 0.193 108 E C 2.189 178.770 176.600 -0.031 0.000 0.985 108 E CA 2.101 58.471 56.400 -0.050 0.000 0.814 108 E CB -0.241 29.429 29.700 -0.050 0.000 0.752 108 E HN 0.552 nan 8.360 nan 0.000 0.466 109 T N 0.361 114.903 114.554 -0.020 0.000 2.701 109 T HA -0.052 4.297 4.350 -0.001 0.000 0.263 109 T C 1.785 176.500 174.700 0.026 0.000 1.040 109 T CA 1.253 63.353 62.100 0.001 0.000 1.147 109 T CB -0.849 68.019 68.868 0.000 0.000 0.865 109 T HN 0.467 nan 8.240 nan 0.000 0.426 110 G N 1.669 110.483 108.800 0.024 0.000 2.631 110 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.219 110 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.219 110 G C 1.707 176.667 174.900 0.100 0.000 1.214 110 G CA 1.416 46.556 45.100 0.067 0.000 0.785 110 G HN 0.423 nan 8.290 nan 0.000 0.596 111 V N 1.819 121.693 119.914 -0.067 0.000 2.287 111 V HA -0.192 3.927 4.120 -0.001 0.000 0.248 111 V C 3.387 179.502 176.094 0.034 0.000 1.053 111 V CA 2.232 64.420 62.300 -0.187 0.000 1.027 111 V CB -1.177 30.507 31.823 -0.231 0.000 0.646 111 V HN 0.549 nan 8.190 nan 0.000 0.447 112 A N 0.613 123.452 122.820 0.033 0.000 1.997 112 A HA -0.185 4.134 4.320 -0.001 0.000 0.221 112 A C 2.300 179.945 177.584 0.101 0.000 1.172 112 A CA 2.031 54.099 52.037 0.052 0.000 0.645 112 A CB -1.128 17.885 19.000 0.022 0.000 0.813 112 A HN 0.604 nan 8.150 nan 0.000 0.454 113 G N -2.305 106.588 108.800 0.155 0.000 2.679 113 G HA2 0.078 4.038 3.960 -0.001 0.000 0.212 113 G HA3 0.078 4.038 3.960 -0.001 0.000 0.212 113 G C 0.494 175.475 174.900 0.135 0.000 1.137 113 G CA 0.098 45.275 45.100 0.128 0.000 0.787 113 G HN 0.382 nan 8.290 nan 0.000 0.534 114 F N 2.229 122.159 119.950 -0.034 0.000 2.869 114 F HA 0.202 4.728 4.527 -0.003 0.000 0.298 114 F C 2.118 177.896 175.800 -0.037 0.000 1.235 114 F CA -0.446 57.534 58.000 -0.035 0.000 1.402 114 F CB -0.727 38.236 39.000 -0.062 0.000 1.142 114 F HN -0.051 nan 8.300 nan 0.000 0.529 115 T N -0.311 114.296 114.554 0.088 0.000 2.594 115 T HA -0.319 4.030 4.350 -0.001 0.000 0.266 115 T C 2.016 176.731 174.700 0.025 0.000 1.070 115 T CA 2.107 64.232 62.100 0.042 0.000 1.166 115 T CB -0.170 68.705 68.868 0.011 0.000 0.862 115 T HN 0.343 nan 8.240 nan 0.000 0.436 116 N N 1.121 119.824 118.700 0.005 0.000 2.069 116 N HA -0.064 4.675 4.740 -0.001 0.000 0.191 116 N C 2.200 177.712 175.510 0.004 0.000 1.031 116 N CA 1.409 54.455 53.050 -0.007 0.000 0.852 116 N CB -0.679 37.794 38.487 -0.025 0.000 1.018 116 N HN 0.352 nan 8.380 nan 0.000 0.423 117 S N 1.465 117.189 115.700 0.040 0.000 2.368 117 S HA 0.024 4.493 4.470 -0.001 0.000 0.225 117 S C 2.205 176.797 174.600 -0.014 0.000 1.030 117 S CA 0.567 58.791 58.200 0.040 0.000 0.999 117 S CB -0.317 62.969 63.200 0.143 0.000 0.844 117 S HN 0.236 nan 8.310 nan 0.000 0.459 118 L N 1.069 122.298 121.223 0.011 0.000 2.012 118 L HA -0.137 4.202 4.340 -0.001 0.000 0.210 118 L C 2.804 179.659 176.870 -0.025 0.000 1.073 118 L CA 1.460 56.291 54.840 -0.015 0.000 0.748 118 L CB -0.471 41.597 42.059 0.016 0.000 0.891 118 L HN 0.263 nan 8.230 nan 0.000 0.431 119 R N 0.175 120.662 120.500 -0.021 0.000 2.081 119 R HA -0.171 4.168 4.340 -0.001 0.000 0.235 119 R C 2.332 178.593 176.300 -0.065 0.000 1.131 119 R CA 1.548 57.627 56.100 -0.036 0.000 0.960 119 R CB -0.128 30.154 30.300 -0.030 0.000 0.856 119 R HN 0.288 nan 8.270 nan 0.000 0.436 120 M N 0.243 119.803 119.600 -0.067 0.000 2.175 120 M HA -0.146 4.333 4.480 -0.001 0.000 0.264 120 M C 2.183 178.388 176.300 -0.158 0.000 1.063 120 M CA 1.450 56.688 55.300 -0.104 0.000 1.119 120 M CB -0.146 32.410 32.600 -0.073 0.000 1.377 120 M HN 0.168 nan 8.290 nan 0.000 0.415 121 L N -0.206 120.954 121.223 -0.105 0.000 2.017 121 L HA -0.244 4.095 4.340 -0.001 0.000 0.208 121 L C 2.685 179.483 176.870 -0.120 0.000 1.073 121 L CA 1.525 56.328 54.840 -0.061 0.000 0.745 121 L CB -0.716 41.326 42.059 -0.028 0.000 0.894 121 L HN 0.390 nan 8.230 nan 0.000 0.432 122 Q N 0.051 119.806 119.800 -0.076 0.000 2.181 122 Q HA -0.258 4.081 4.340 -0.001 0.000 0.205 122 Q C 1.980 177.900 176.000 -0.133 0.000 0.980 122 Q CA 1.583 57.349 55.803 -0.062 0.000 0.862 122 Q CB 0.051 28.772 28.738 -0.029 0.000 0.905 122 Q HN 0.542 nan 8.270 nan 0.000 0.429 123 Q N -0.227 119.457 119.800 -0.193 0.000 2.403 123 Q HA 0.023 4.362 4.340 -0.001 0.000 0.203 123 Q C -0.412 175.356 176.000 -0.387 0.000 0.932 123 Q CA 0.299 55.969 55.803 -0.222 0.000 0.945 123 Q CB 0.468 29.098 28.738 -0.180 0.000 1.045 123 Q HN 0.255 nan 8.270 nan 0.000 0.511 124 K N 0.229 120.229 120.400 -0.667 0.000 3.129 124 K HA -0.196 4.123 4.320 -0.001 0.000 0.273 124 K C -0.626 175.185 176.600 -1.315 0.000 1.123 124 K CA 0.544 55.982 56.287 -1.415 0.000 0.800 124 K CB -1.461 30.494 32.500 -0.908 0.000 1.238 124 K HN 0.227 nan 8.250 nan 0.000 0.492 125 R N 0.540 120.573 120.500 -0.778 0.000 3.235 125 R HA 0.102 4.442 4.340 -0.001 0.000 0.232 125 R C 0.758 176.906 176.300 -0.253 0.000 1.475 125 R CA -0.323 55.518 56.100 -0.432 0.000 1.405 125 R CB -0.202 29.958 30.300 -0.234 0.000 1.266 125 R HN 0.277 nan 8.270 nan 0.000 0.650 126 W N 0.813 122.117 121.300 0.008 0.000 2.333 126 W HA -0.171 4.489 4.660 0.000 0.000 0.316 126 W C 1.264 177.799 176.519 0.026 0.000 1.215 126 W CA 0.543 57.902 57.345 0.024 0.000 1.278 126 W CB -0.170 29.314 29.460 0.040 0.000 1.154 126 W HN 0.365 nan 8.180 nan 0.000 0.486 127 D N 0.357 120.892 120.400 0.225 0.000 2.117 127 D HA -0.161 4.479 4.640 -0.001 0.000 0.197 127 D C 1.829 178.181 176.300 0.088 0.000 0.987 127 D CA 1.640 55.722 54.000 0.137 0.000 0.829 127 D CB -0.510 40.346 40.800 0.092 0.000 0.961 127 D HN 0.309 nan 8.370 nan 0.000 0.460 128 E N 0.488 120.718 120.200 0.050 0.000 2.077 128 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 128 E C 2.107 178.725 176.600 0.030 0.000 0.989 128 E CA 1.082 57.494 56.400 0.019 0.000 0.800 128 E CB -0.113 29.576 29.700 -0.018 0.000 0.746 128 E HN 0.227 nan 8.360 nan 0.000 0.452 129 A N 1.583 124.433 122.820 0.050 0.000 1.902 129 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 129 A C 2.419 180.058 177.584 0.091 0.000 1.181 129 A CA 1.652 53.722 52.037 0.055 0.000 0.623 129 A CB -0.688 18.349 19.000 0.062 0.000 0.818 129 A HN 0.293 nan 8.150 nan 0.000 0.443 130 A N -0.556 122.341 122.820 0.128 0.000 1.908 130 A HA -0.040 4.279 4.320 -0.001 0.000 0.218 130 A C 2.255 179.877 177.584 0.063 0.000 1.181 130 A CA 1.909 54.026 52.037 0.133 0.000 0.627 130 A CB -0.976 18.110 19.000 0.142 0.000 0.818 130 A HN 0.390 nan 8.150 nan 0.000 0.445 131 V N 1.084 121.019 119.914 0.034 0.000 2.295 131 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 131 V C 2.538 178.618 176.094 -0.023 0.000 1.049 131 V CA 2.152 64.443 62.300 -0.014 0.000 1.024 131 V CB -0.905 30.913 31.823 -0.008 0.000 0.648 131 V HN 0.755 nan 8.190 nan 0.000 0.447 132 N N 0.196 118.902 118.700 0.010 0.000 2.166 132 N HA -0.137 4.602 4.740 -0.001 0.000 0.186 132 N C 1.884 177.434 175.510 0.067 0.000 1.019 132 N CA 1.427 54.486 53.050 0.015 0.000 0.856 132 N CB -0.092 38.404 38.487 0.016 0.000 0.993 132 N HN 0.435 nan 8.380 nan 0.000 0.426 133 L N 0.804 122.113 121.223 0.143 0.000 2.131 133 L HA -0.117 4.222 4.340 -0.001 0.000 0.210 133 L C 2.530 179.573 176.870 0.288 0.000 1.092 133 L CA 1.162 56.206 54.840 0.339 0.000 0.759 133 L CB -0.399 41.919 42.059 0.431 0.000 0.903 133 L HN 0.168 nan 8.230 nan 0.000 0.435 134 A N -0.452 122.345 122.820 -0.037 0.000 2.067 134 A HA -0.121 4.198 4.320 -0.001 0.000 0.219 134 A C 1.362 178.760 177.584 -0.311 0.000 1.158 134 A CA 0.863 52.590 52.037 -0.517 0.000 0.661 134 A CB -0.268 18.209 19.000 -0.872 0.000 0.801 134 A HN 0.274 nan 8.150 nan 0.000 0.452 135 K N 1.792 122.136 120.400 -0.094 0.000 2.502 135 K HA 0.217 4.536 4.320 -0.001 0.000 0.244 135 K C -0.583 176.027 176.600 0.017 0.000 1.249 135 K CA 0.281 56.546 56.287 -0.037 0.000 1.193 135 K CB -0.271 32.201 32.500 -0.047 0.000 1.674 135 K HN 0.516 nan 8.250 nan 0.000 0.302 136 S N -1.129 114.643 115.700 0.120 0.000 2.550 136 S HA 0.270 4.740 4.470 -0.001 0.000 0.270 136 S C 0.582 175.336 174.600 0.256 0.000 1.145 136 S CA -1.161 57.146 58.200 0.179 0.000 0.852 136 S CB 2.114 65.534 63.200 0.368 0.000 1.119 136 S HN 0.495 nan 8.310 nan 0.000 0.465 137 R N 0.083 120.715 120.500 0.219 0.000 2.091 137 R HA -0.146 4.193 4.340 -0.001 0.000 0.238 137 R C 1.867 178.349 176.300 0.303 0.000 1.136 137 R CA 2.225 58.453 56.100 0.213 0.000 0.959 137 R CB -0.556 29.849 30.300 0.174 0.000 0.856 137 R HN 0.791 nan 8.270 nan 0.000 0.437 138 W N 0.667 122.101 121.300 0.224 0.000 2.302 138 W HA -0.326 4.334 4.660 -0.000 0.000 0.320 138 W C 1.896 178.550 176.519 0.224 0.000 1.241 138 W CA 2.036 59.527 57.345 0.243 0.000 1.264 138 W CB -1.041 28.633 29.460 0.358 0.000 1.154 138 W HN 0.235 nan 8.180 nan 0.000 0.483 139 Y N 1.479 121.777 120.300 -0.005 0.000 2.200 139 Y HA -0.211 4.338 4.550 -0.001 0.000 0.290 139 Y C 2.222 178.042 175.900 -0.133 0.000 1.137 139 Y CA 2.721 60.662 58.100 -0.266 0.000 1.163 139 Y CB -0.979 37.423 38.460 -0.098 0.000 0.988 139 Y HN 0.027 nan 8.280 nan 0.000 0.518 140 N N -0.569 118.205 118.700 0.123 0.000 2.244 140 N HA -0.179 4.560 4.740 -0.001 0.000 0.183 140 N C 1.672 177.147 175.510 -0.057 0.000 1.016 140 N CA 1.403 54.469 53.050 0.026 0.000 0.866 140 N CB -0.076 38.477 38.487 0.108 0.000 0.980 140 N HN 0.363 nan 8.380 nan 0.000 0.430 141 Q N -0.431 119.358 119.800 -0.018 0.000 2.096 141 Q HA 0.035 4.374 4.340 -0.001 0.000 0.197 141 Q C 0.633 176.588 176.000 -0.075 0.000 0.964 141 Q CA 1.190 56.981 55.803 -0.019 0.000 0.838 141 Q CB -0.248 28.520 28.738 0.051 0.000 0.906 141 Q HN 0.449 nan 8.270 nan 0.000 0.444 142 T N -1.546 112.926 114.554 -0.137 0.000 3.466 142 T HA 0.283 4.632 4.350 -0.001 0.000 0.297 142 T C -2.222 172.267 174.700 -0.352 0.000 1.640 142 T CA -1.584 60.413 62.100 -0.173 0.000 1.631 142 T CB 1.169 69.998 68.868 -0.064 0.000 0.928 142 T HN -0.079 nan 8.240 nan 0.000 0.688 143 P HA -0.119 nan 4.420 nan 0.000 0.215 143 P C 1.208 178.237 177.300 -0.452 0.000 1.153 143 P CA 1.175 63.880 63.100 -0.657 0.000 0.853 143 P CB 0.211 31.547 31.700 -0.606 0.000 0.788 144 N N -0.151 118.384 118.700 -0.274 0.000 2.142 144 N HA -0.133 4.606 4.740 -0.001 0.000 0.186 144 N C 2.044 177.454 175.510 -0.168 0.000 1.023 144 N CA 0.949 53.884 53.050 -0.191 0.000 0.852 144 N CB -0.732 37.675 38.487 -0.135 0.000 0.998 144 N HN 0.232 nan 8.380 nan 0.000 0.424 145 R N 0.991 121.405 120.500 -0.144 0.000 2.075 145 R HA 0.032 4.372 4.340 -0.001 0.000 0.232 145 R C 2.071 178.319 176.300 -0.087 0.000 1.126 145 R CA 1.263 57.325 56.100 -0.063 0.000 0.963 145 R CB -0.226 30.089 30.300 0.026 0.000 0.858 145 R HN 0.129 nan 8.270 nan 0.000 0.435 146 A N 1.486 124.104 122.820 -0.336 0.000 1.892 146 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 146 A C 2.068 179.526 177.584 -0.209 0.000 1.188 146 A CA 1.931 53.571 52.037 -0.660 0.000 0.631 146 A CB -0.488 17.809 19.000 -1.172 0.000 0.822 146 A HN 0.389 nan 8.150 nan 0.000 0.447 147 K N -0.831 119.494 120.400 -0.124 0.000 2.103 147 K HA -0.151 4.168 4.320 -0.001 0.000 0.207 147 K C 2.380 178.990 176.600 0.016 0.000 1.048 147 K CA 1.624 57.921 56.287 0.017 0.000 0.930 147 K CB -0.177 32.309 32.500 -0.023 0.000 0.716 147 K HN 0.418 nan 8.250 nan 0.000 0.444 148 R N 0.131 120.606 120.500 -0.042 0.000 2.073 148 R HA -0.099 4.240 4.340 -0.001 0.000 0.234 148 R C 2.283 178.655 176.300 0.119 0.000 1.134 148 R CA 1.370 57.422 56.100 -0.079 0.000 0.952 148 R CB -0.424 29.678 30.300 -0.329 0.000 0.850 148 R HN 0.027 nan 8.270 nan 0.000 0.433 149 V N 1.458 121.501 119.914 0.216 0.000 2.343 149 V HA -0.238 3.881 4.120 -0.001 0.000 0.247 149 V C 2.269 178.525 176.094 0.269 0.000 1.051 149 V CA 1.697 64.168 62.300 0.285 0.000 1.036 149 V CB -0.366 31.744 31.823 0.479 0.000 0.654 149 V HN 0.290 nan 8.190 nan 0.000 0.451 150 I N -0.203 120.574 120.570 0.345 0.000 2.286 150 I HA -0.224 3.945 4.170 -0.001 0.000 0.248 150 I C 2.497 178.759 176.117 0.242 0.000 1.115 150 I CA 1.719 63.248 61.300 0.381 0.000 1.392 150 I CB -0.551 37.629 38.000 0.300 0.000 1.065 150 I HN 0.301 nan 8.210 nan 0.000 0.418 151 T N -0.068 114.572 114.554 0.143 0.000 2.821 151 T HA -0.135 4.214 4.350 -0.001 0.000 0.267 151 T C 1.887 176.606 174.700 0.031 0.000 1.046 151 T CA 1.819 63.967 62.100 0.080 0.000 1.139 151 T CB -0.218 68.678 68.868 0.047 0.000 0.871 151 T HN 0.366 nan 8.240 nan 0.000 0.454 152 T N 1.529 116.092 114.554 0.013 0.000 2.788 152 T HA -0.026 4.324 4.350 -0.001 0.000 0.268 152 T C 1.493 176.058 174.700 -0.226 0.000 1.044 152 T CA 0.958 62.970 62.100 -0.147 0.000 1.139 152 T CB -0.396 68.358 68.868 -0.190 0.000 0.867 152 T HN 0.278 nan 8.240 nan 0.000 0.454 153 F N 1.134 121.039 119.950 -0.075 0.000 2.206 153 F HA 0.161 4.687 4.527 -0.001 0.000 0.298 153 F C 2.555 178.233 175.800 -0.204 0.000 1.090 153 F CA 0.493 58.420 58.000 -0.122 0.000 1.323 153 F CB -0.337 38.699 39.000 0.060 0.000 1.028 153 F HN -0.041 nan 8.300 nan 0.000 0.492 154 R N -0.149 120.419 120.500 0.113 0.000 2.066 154 R HA -0.143 4.196 4.340 -0.001 0.000 0.232 154 R C 2.196 178.429 176.300 -0.112 0.000 1.131 154 R CA 2.102 58.247 56.100 0.075 0.000 0.955 154 R CB -0.397 29.970 30.300 0.112 0.000 0.851 154 R HN 0.409 nan 8.270 nan 0.000 0.432 155 T N -4.587 109.875 114.554 -0.153 0.000 3.040 155 T HA 0.175 4.524 4.350 -0.001 0.000 0.252 155 T C 1.331 175.853 174.700 -0.297 0.000 1.064 155 T CA 0.639 62.631 62.100 -0.181 0.000 1.110 155 T CB 0.608 69.416 68.868 -0.100 0.000 0.921 155 T HN 0.390 nan 8.240 nan 0.000 0.480 156 G N 1.710 110.277 108.800 -0.389 0.000 2.143 156 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.248 156 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.248 156 G C 0.254 174.918 174.900 -0.393 0.000 0.991 156 G CA 0.813 45.646 45.100 -0.445 0.000 0.689 156 G HN 1.257 nan 8.290 nan 0.000 0.522 157 T N -4.476 109.878 114.554 -0.333 0.000 2.888 157 T HA 0.591 4.940 4.350 -0.001 0.000 0.288 157 T C 0.305 174.843 174.700 -0.270 0.000 1.063 157 T CA -0.515 61.418 62.100 -0.280 0.000 1.010 157 T CB 1.358 70.169 68.868 -0.094 0.000 1.214 157 T HN 0.319 nan 8.240 nan 0.000 0.533 158 W N 0.322 121.620 121.300 -0.003 0.000 3.305 158 W HA 0.267 4.927 4.660 -0.001 0.000 0.392 158 W C 0.816 177.397 176.519 0.104 0.000 1.121 158 W CA -0.619 56.758 57.345 0.055 0.000 1.909 158 W CB 0.060 29.532 29.460 0.020 0.000 1.065 158 W HN 0.718 nan 8.180 nan 0.000 0.714 159 D N 0.895 121.430 120.400 0.225 0.000 2.158 159 D HA -0.209 4.430 4.640 -0.001 0.000 0.197 159 D C 2.217 178.596 176.300 0.130 0.000 0.995 159 D CA 1.659 55.750 54.000 0.151 0.000 0.846 159 D CB -0.467 40.377 40.800 0.074 0.000 0.941 159 D HN 0.213 nan 8.370 nan 0.000 0.456 160 A N -0.514 122.384 122.820 0.129 0.000 2.121 160 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 160 A C 1.248 178.728 177.584 -0.172 0.000 1.154 160 A CA 0.810 52.826 52.037 -0.036 0.000 0.679 160 A CB -0.525 18.415 19.000 -0.099 0.000 0.795 160 A HN 0.270 nan 8.150 nan 0.000 0.458 161 Y N -0.509 119.858 120.300 0.111 0.000 2.467 161 Y HA 0.279 4.828 4.550 -0.001 0.000 0.250 161 Y C 0.836 176.763 175.900 0.045 0.000 1.155 161 Y CA -0.036 58.114 58.100 0.084 0.000 1.249 161 Y CB 0.292 38.821 38.460 0.115 0.000 1.146 161 Y HN 0.139 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.495 120.400 0.158 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.343 56.287 0.093 0.000 0.838 162 K CB 0.000 32.558 32.500 0.096 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543