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 2b6w_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 0.000 175.780 176.300 -0.866 0.000 1.140 1 M CA 0.000 54.800 55.300 -0.832 0.000 0.988 1 M CB 0.000 31.773 32.600 -1.379 0.000 1.302 2 N N 1.927 120.176 118.700 -0.752 0.000 3.020 2 N HA 0.465 5.204 4.740 -0.002 0.000 0.248 2 N C -0.115 175.221 175.510 -0.290 0.000 1.480 2 N CA -0.667 52.170 53.050 -0.354 0.000 0.874 2 N CB 0.334 38.781 38.487 -0.067 0.000 1.433 2 N HN 0.632 nan 8.380 nan 0.000 0.530 3 I N -0.186 120.338 120.570 -0.077 0.000 2.194 3 I HA -0.110 4.060 4.170 -0.002 0.000 0.246 3 I C 1.186 177.147 176.117 -0.260 0.000 1.093 3 I CA 1.539 62.738 61.300 -0.169 0.000 1.355 3 I CB -0.522 37.344 38.000 -0.223 0.000 1.046 3 I HN 0.605 nan 8.210 nan 0.000 0.413 4 F N 0.969 120.845 119.950 -0.122 0.000 2.069 4 F HA -0.209 4.317 4.527 -0.001 0.000 0.298 4 F C 2.566 178.418 175.800 0.087 0.000 1.113 4 F CA 2.089 60.070 58.000 -0.031 0.000 1.214 4 F CB -0.871 38.082 39.000 -0.078 0.000 0.978 4 F HN 0.121 nan 8.300 nan 0.000 0.474 5 E N -0.303 119.953 120.200 0.094 0.000 2.106 5 E HA -0.243 4.106 4.350 -0.002 0.000 0.192 5 E C 2.216 178.747 176.600 -0.115 0.000 0.984 5 E CA 1.149 57.532 56.400 -0.030 0.000 0.806 5 E CB -0.250 29.358 29.700 -0.153 0.000 0.750 5 E HN 0.414 nan 8.360 nan 0.000 0.458 6 M N 0.611 120.054 119.600 -0.261 0.000 2.067 6 M HA -0.191 4.288 4.480 -0.002 0.000 0.260 6 M C 2.101 178.311 176.300 -0.148 0.000 1.069 6 M CA 1.568 56.628 55.300 -0.399 0.000 1.117 6 M CB -0.019 32.283 32.600 -0.497 0.000 1.334 6 M HN 0.130 nan 8.290 nan 0.000 0.407 7 L N -0.290 120.874 121.223 -0.098 0.000 2.141 7 L HA -0.189 4.150 4.340 -0.002 0.000 0.209 7 L C 2.606 179.417 176.870 -0.098 0.000 1.094 7 L CA 0.869 55.650 54.840 -0.099 0.000 0.763 7 L CB -0.601 41.336 42.059 -0.204 0.000 0.908 7 L HN 0.329 nan 8.230 nan 0.000 0.437 8 R N 0.885 121.354 120.500 -0.051 0.000 2.096 8 R HA -0.138 4.202 4.340 -0.002 0.000 0.235 8 R C 1.986 178.247 176.300 -0.065 0.000 1.127 8 R CA 1.644 57.657 56.100 -0.146 0.000 0.968 8 R CB -0.538 29.727 30.300 -0.057 0.000 0.861 8 R HN 0.271 nan 8.270 nan 0.000 0.440 9 I N 0.369 120.944 120.570 0.008 0.000 2.202 9 I HA -0.238 3.932 4.170 -0.002 0.000 0.242 9 I C 1.445 177.606 176.117 0.074 0.000 1.091 9 I CA 1.604 62.943 61.300 0.065 0.000 1.368 9 I CB -0.273 37.838 38.000 0.185 0.000 1.058 9 I HN 0.170 nan 8.210 nan 0.000 0.410 10 D N 0.287 120.756 120.400 0.115 0.000 2.219 10 D HA -0.125 4.514 4.640 -0.002 0.000 0.205 10 D C 2.045 178.386 176.300 0.068 0.000 0.970 10 D CA 1.033 55.103 54.000 0.116 0.000 0.851 10 D CB -0.008 40.896 40.800 0.174 0.000 0.943 10 D HN 0.355 nan 8.370 nan 0.000 0.488 11 E N -0.191 120.023 120.200 0.022 0.000 2.340 11 E HA 0.230 4.579 4.350 -0.002 0.000 0.198 11 E C 1.361 177.959 176.600 -0.003 0.000 0.961 11 E CA 0.505 56.932 56.400 0.044 0.000 0.905 11 E CB 0.819 30.546 29.700 0.046 0.000 0.884 11 E HN 0.175 nan 8.360 nan 0.000 0.491 12 G N 1.626 110.392 108.800 -0.057 0.000 2.741 12 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.222 12 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.222 12 G C -0.973 173.864 174.900 -0.106 0.000 1.364 12 G CA -0.126 44.922 45.100 -0.086 0.000 0.866 12 G HN 0.178 nan 8.290 nan 0.000 0.555 13 L N -0.100 121.061 121.223 -0.104 0.000 2.482 13 L HA 0.857 5.196 4.340 -0.002 0.000 0.269 13 L C -0.161 176.662 176.870 -0.078 0.000 0.967 13 L CA -0.655 54.139 54.840 -0.076 0.000 0.851 13 L CB 1.640 43.657 42.059 -0.070 0.000 1.242 13 L HN 0.801 nan 8.230 nan 0.000 0.404 14 R N 5.194 125.670 120.500 -0.039 0.000 2.561 14 R HA 0.513 4.852 4.340 -0.002 0.000 0.297 14 R C 0.130 176.491 176.300 0.102 0.000 0.969 14 R CA -0.723 55.359 56.100 -0.030 0.000 0.879 14 R CB 1.985 32.146 30.300 -0.231 0.000 1.178 14 R HN 0.702 nan 8.270 nan 0.000 0.445 15 L N 1.277 122.542 121.223 0.069 0.000 2.592 15 L HA 0.154 4.493 4.340 -0.002 0.000 0.227 15 L C 0.409 177.333 176.870 0.090 0.000 1.127 15 L CA 0.427 55.311 54.840 0.074 0.000 0.884 15 L CB -0.126 41.956 42.059 0.040 0.000 1.065 15 L HN 0.356 nan 8.230 nan 0.000 0.457 16 K N 0.732 121.205 120.400 0.122 0.000 2.318 16 K HA 0.426 4.745 4.320 -0.002 0.000 0.249 16 K C -0.454 176.267 176.600 0.201 0.000 0.942 16 K CA -0.573 55.786 56.287 0.120 0.000 0.808 16 K CB 1.295 33.847 32.500 0.086 0.000 1.189 16 K HN -0.111 nan 8.250 nan 0.000 0.428 17 I N 5.108 125.764 120.570 0.143 0.000 2.845 17 I HA -0.018 4.151 4.170 -0.002 0.000 0.296 17 I C -0.158 176.116 176.117 0.261 0.000 1.216 17 I CA 0.567 61.952 61.300 0.142 0.000 1.438 17 I CB -0.182 37.840 38.000 0.036 0.000 1.342 17 I HN 0.662 nan 8.210 nan 0.000 0.577 18 Y N 4.327 124.729 120.300 0.171 0.000 2.669 18 Y HA 0.649 5.198 4.550 -0.002 0.000 0.335 18 Y C -1.085 174.920 175.900 0.176 0.000 1.116 18 Y CA -1.621 56.574 58.100 0.157 0.000 1.081 18 Y CB 0.875 39.391 38.460 0.093 0.000 1.297 18 Y HN 0.254 nan 8.280 nan 0.000 0.484 19 K N 2.059 122.602 120.400 0.238 0.000 2.156 19 K HA 0.221 4.540 4.320 -0.002 0.000 0.271 19 K C -0.889 175.810 176.600 0.165 0.000 0.995 19 K CA -0.787 55.519 56.287 0.032 0.000 0.890 19 K CB 1.124 33.583 32.500 -0.069 0.000 1.073 19 K HN 0.845 nan 8.250 nan 0.000 0.454 20 D N 0.374 120.796 120.400 0.038 0.000 2.425 20 D HA -0.058 4.581 4.640 -0.002 0.000 0.274 20 D C 1.140 177.468 176.300 0.047 0.000 1.242 20 D CA -0.245 53.840 54.000 0.142 0.000 1.060 20 D CB -0.051 40.818 40.800 0.115 0.000 1.112 20 D HN 0.540 nan 8.370 nan 0.000 0.561 21 T N -3.322 111.263 114.554 0.052 0.000 2.962 21 T HA -0.081 4.268 4.350 -0.002 0.000 0.270 21 T C 1.037 175.689 174.700 -0.081 0.000 1.088 21 T CA 0.709 62.811 62.100 0.003 0.000 1.127 21 T CB -0.204 68.685 68.868 0.034 0.000 0.883 21 T HN 0.340 nan 8.240 nan 0.000 0.493 22 E N 0.940 121.039 120.200 -0.168 0.000 2.479 22 E HA 0.244 4.593 4.350 -0.002 0.000 0.193 22 E C 1.584 177.819 176.600 -0.608 0.000 1.049 22 E CA 0.551 56.722 56.400 -0.381 0.000 0.870 22 E CB 0.098 29.504 29.700 -0.490 0.000 0.944 22 E HN 0.738 nan 8.360 nan 0.000 0.492 23 G N 1.168 109.715 108.800 -0.422 0.000 2.132 23 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.234 23 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.234 23 G C -0.390 174.259 174.900 -0.418 0.000 0.989 23 G CA -0.107 44.764 45.100 -0.382 0.000 0.676 23 G HN 0.118 nan 8.290 nan 0.000 0.522 24 Y N -0.229 119.963 120.300 -0.180 0.000 2.342 24 Y HA 0.622 5.171 4.550 -0.002 0.000 0.334 24 Y C 0.758 176.504 175.900 -0.257 0.000 1.067 24 Y CA -2.185 55.778 58.100 -0.228 0.000 1.128 24 Y CB 0.502 38.891 38.460 -0.119 0.000 1.200 24 Y HN 0.174 nan 8.280 nan 0.000 0.464 25 Y N 1.611 121.963 120.300 0.088 0.000 2.721 25 Y HA 0.187 4.736 4.550 -0.002 0.000 0.329 25 Y C 0.718 176.540 175.900 -0.131 0.000 1.211 25 Y CA 0.340 58.415 58.100 -0.041 0.000 1.512 25 Y CB -0.140 38.311 38.460 -0.015 0.000 1.249 25 Y HN 0.491 nan 8.280 nan 0.000 0.549 26 T N 4.546 119.001 114.554 -0.166 0.000 2.883 26 T HA 0.696 5.045 4.350 -0.002 0.000 0.301 26 T C -1.248 173.175 174.700 -0.461 0.000 1.158 26 T CA -0.699 61.174 62.100 -0.378 0.000 1.007 26 T CB 2.078 70.577 68.868 -0.614 0.000 1.186 26 T HN 0.478 nan 8.240 nan 0.000 0.499 27 I N 0.021 120.510 120.570 -0.135 0.000 2.994 27 I HA 0.634 4.803 4.170 -0.002 0.000 0.306 27 I C 0.595 176.880 176.117 0.281 0.000 1.195 27 I CA 0.459 61.829 61.300 0.116 0.000 1.001 27 I CB 1.666 39.739 38.000 0.121 0.000 1.244 27 I HN 0.925 nan 8.210 nan 0.000 0.437 28 G N 4.903 113.892 108.800 0.316 0.000 2.536 28 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.280 28 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.280 28 G C -0.068 174.951 174.900 0.197 0.000 1.152 28 G CA 0.257 45.481 45.100 0.208 0.000 0.970 28 G HN 0.751 nan 8.290 nan 0.000 0.549 29 I N 2.738 123.379 120.570 0.119 0.000 2.325 29 I HA 0.476 4.645 4.170 -0.002 0.000 0.285 29 I C 1.418 177.673 176.117 0.230 0.000 1.128 29 I CA 0.760 62.048 61.300 -0.021 0.000 1.261 29 I CB 0.172 37.840 38.000 -0.555 0.000 1.529 29 I HN 1.828 nan 8.210 nan 0.000 0.557 30 G N 2.591 111.595 108.800 0.340 0.000 2.198 30 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.260 30 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.260 30 G C 0.151 175.226 174.900 0.291 0.000 1.025 30 G CA 0.009 45.345 45.100 0.393 0.000 0.769 30 G HN 0.744 nan 8.290 nan 0.000 0.507 31 H N -0.328 118.845 119.070 0.171 0.000 2.911 31 H HA 0.514 5.069 4.556 -0.002 0.000 0.273 31 H C 0.733 176.057 175.328 -0.007 0.000 1.157 31 H CA -0.750 55.340 56.048 0.068 0.000 1.402 31 H CB 0.319 30.137 29.762 0.093 0.000 1.463 31 H HN 0.418 nan 8.280 nan 0.000 0.475 32 L N 5.461 126.455 121.223 -0.382 0.000 2.462 32 L HA 0.069 4.408 4.340 -0.002 0.000 0.272 32 L C -0.192 176.511 176.870 -0.278 0.000 1.166 32 L CA 0.455 55.139 54.840 -0.260 0.000 0.880 32 L CB 0.324 42.252 42.059 -0.219 0.000 1.142 32 L HN 0.843 nan 8.230 nan 0.000 0.473 33 L N 3.122 124.297 121.223 -0.079 0.000 2.200 33 L HA 0.263 4.602 4.340 -0.002 0.000 0.200 33 L C 0.817 177.672 176.870 -0.024 0.000 1.072 33 L CA 0.777 55.617 54.840 0.001 0.000 0.787 33 L CB -0.042 42.058 42.059 0.068 0.000 0.957 33 L HN 0.811 nan 8.230 nan 0.000 0.459 34 T N -1.761 112.783 114.554 -0.016 0.000 2.886 34 T HA 0.193 4.542 4.350 -0.002 0.000 0.330 34 T C -0.409 174.229 174.700 -0.103 0.000 1.488 34 T CA -0.671 61.401 62.100 -0.047 0.000 1.054 34 T CB 1.414 70.295 68.868 0.021 0.000 1.348 34 T HN 0.004 nan 8.240 nan 0.000 0.489 35 K N 1.300 121.548 120.400 -0.253 0.000 2.444 35 K HA 0.161 4.481 4.320 -0.002 0.000 0.193 35 K C 0.930 177.481 176.600 -0.082 0.000 1.024 35 K CA -0.060 55.949 56.287 -0.463 0.000 1.077 35 K CB 0.300 32.364 32.500 -0.727 0.000 0.833 35 K HN 0.463 nan 8.250 nan 0.000 0.517 36 S N 1.870 117.577 115.700 0.010 0.000 2.565 36 S HA 0.161 4.630 4.470 -0.002 0.000 0.276 36 S C -2.024 172.675 174.600 0.166 0.000 1.326 36 S CA -1.369 56.877 58.200 0.076 0.000 1.045 36 S CB 0.990 64.225 63.200 0.058 0.000 0.918 36 S HN -0.115 nan 8.310 nan 0.000 0.505 37 P HA 0.103 nan 4.420 nan 0.000 0.242 37 P C -0.180 177.299 177.300 0.298 0.000 1.197 37 P CA 0.225 63.423 63.100 0.164 0.000 0.765 37 P CB 0.064 31.820 31.700 0.095 0.000 0.936 38 S N 0.293 116.151 115.700 0.264 0.000 2.438 38 S HA 0.205 4.674 4.470 -0.002 0.000 0.293 38 S C 0.936 175.576 174.600 0.066 0.000 1.141 38 S CA -0.701 57.599 58.200 0.166 0.000 1.080 38 S CB 0.193 63.438 63.200 0.075 0.000 0.978 38 S HN -0.097 nan 8.310 nan 0.000 0.479 39 L N 5.949 127.116 121.223 -0.094 0.000 2.201 39 L HA 0.070 4.409 4.340 -0.002 0.000 0.212 39 L C 1.811 178.505 176.870 -0.293 0.000 1.105 39 L CA 1.720 56.252 54.840 -0.513 0.000 0.775 39 L CB -0.682 41.157 42.059 -0.366 0.000 0.913 39 L HN 0.667 nan 8.230 nan 0.000 0.440 40 N N 0.158 118.781 118.700 -0.129 0.000 2.188 40 N HA -0.093 4.647 4.740 -0.002 0.000 0.184 40 N C 1.848 177.317 175.510 -0.069 0.000 1.018 40 N CA 1.391 54.391 53.050 -0.084 0.000 0.858 40 N CB -0.271 38.191 38.487 -0.041 0.000 0.989 40 N HN 0.499 nan 8.380 nan 0.000 0.426 41 A N 1.172 123.964 122.820 -0.046 0.000 1.940 41 A HA -0.021 4.298 4.320 -0.002 0.000 0.219 41 A C 2.385 179.946 177.584 -0.038 0.000 1.176 41 A CA 1.893 53.917 52.037 -0.022 0.000 0.631 41 A CB -0.698 18.311 19.000 0.014 0.000 0.814 41 A HN 0.321 nan 8.150 nan 0.000 0.446 42 A N -0.108 122.654 122.820 -0.097 0.000 1.877 42 A HA -0.164 4.155 4.320 -0.002 0.000 0.216 42 A C 2.117 179.647 177.584 -0.091 0.000 1.186 42 A CA 1.786 53.758 52.037 -0.109 0.000 0.620 42 A CB -0.461 18.335 19.000 -0.341 0.000 0.822 42 A HN 0.530 nan 8.150 nan 0.000 0.443 43 K N -0.179 120.147 120.400 -0.123 0.000 2.097 43 K HA -0.129 4.190 4.320 -0.002 0.000 0.206 43 K C 2.449 179.023 176.600 -0.043 0.000 1.049 43 K CA 1.551 57.790 56.287 -0.080 0.000 0.933 43 K CB -0.195 32.254 32.500 -0.085 0.000 0.717 43 K HN 0.559 nan 8.250 nan 0.000 0.442 44 S N 0.942 116.619 115.700 -0.038 0.000 2.395 44 S HA -0.092 4.377 4.470 -0.002 0.000 0.225 44 S C 1.780 176.375 174.600 -0.009 0.000 1.027 44 S CA 0.731 58.918 58.200 -0.021 0.000 0.965 44 S CB -0.015 63.173 63.200 -0.019 0.000 0.812 44 S HN 0.147 nan 8.310 nan 0.000 0.482 45 E N 1.133 121.331 120.200 -0.004 0.000 2.085 45 E HA -0.113 4.237 4.350 -0.002 0.000 0.194 45 E C 2.037 178.652 176.600 0.026 0.000 0.994 45 E CA 1.003 57.412 56.400 0.015 0.000 0.801 45 E CB -0.631 29.082 29.700 0.023 0.000 0.743 45 E HN 0.517 nan 8.360 nan 0.000 0.453 46 L N 1.805 123.037 121.223 0.016 0.000 2.046 46 L HA -0.160 4.180 4.340 -0.002 0.000 0.208 46 L C 1.529 178.399 176.870 -0.000 0.000 1.077 46 L CA 1.863 56.712 54.840 0.015 0.000 0.747 46 L CB -0.414 41.649 42.059 0.007 0.000 0.896 46 L HN -0.097 nan 8.230 nan 0.000 0.432 47 D N -0.349 120.048 120.400 -0.005 0.000 2.144 47 D HA -0.230 4.409 4.640 -0.002 0.000 0.199 47 D C 2.103 178.400 176.300 -0.005 0.000 0.984 47 D CA 1.388 55.384 54.000 -0.007 0.000 0.834 47 D CB -0.095 40.700 40.800 -0.009 0.000 0.955 47 D HN 0.407 nan 8.370 nan 0.000 0.465 48 K N 0.729 121.129 120.400 -0.001 0.000 2.057 48 K HA -0.094 4.225 4.320 -0.002 0.000 0.207 48 K C 1.958 178.560 176.600 0.002 0.000 1.049 48 K CA 1.365 57.654 56.287 0.002 0.000 0.931 48 K CB -0.025 32.479 32.500 0.007 0.000 0.714 48 K HN 0.033 nan 8.250 nan 0.000 0.440 49 A N 0.918 123.739 122.820 0.002 0.000 1.929 49 A HA -0.061 4.258 4.320 -0.002 0.000 0.216 49 A C 1.943 179.504 177.584 -0.038 0.000 1.176 49 A CA 1.104 53.130 52.037 -0.017 0.000 0.628 49 A CB -0.268 18.711 19.000 -0.035 0.000 0.816 49 A HN 0.307 nan 8.150 nan 0.000 0.444 50 I N -1.413 119.138 120.570 -0.030 0.000 2.852 50 I HA 0.109 4.278 4.170 -0.002 0.000 0.264 50 I C 1.789 177.898 176.117 -0.014 0.000 1.179 50 I CA 1.331 62.615 61.300 -0.026 0.000 1.480 50 I CB -1.446 36.542 38.000 -0.020 0.000 1.111 50 I HN 0.516 nan 8.210 nan 0.000 0.441 51 G N 2.804 111.598 108.800 -0.010 0.000 2.149 51 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.235 51 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.235 51 G C 0.358 175.255 174.900 -0.005 0.000 1.018 51 G CA 0.531 45.628 45.100 -0.006 0.000 0.728 51 G HN 0.610 nan 8.290 nan 0.000 0.508 52 R N -2.170 118.327 120.500 -0.006 0.000 2.762 52 R HA 0.552 4.891 4.340 -0.002 0.000 0.271 52 R C -1.037 175.260 176.300 -0.005 0.000 1.038 52 R CA -0.950 55.147 56.100 -0.005 0.000 0.906 52 R CB 0.240 30.538 30.300 -0.004 0.000 1.259 52 R HN 0.021 nan 8.270 nan 0.000 0.457 53 N N 0.273 118.970 118.700 -0.005 0.000 2.415 53 N HA 0.088 4.827 4.740 -0.002 0.000 0.246 53 N C 0.432 175.939 175.510 -0.005 0.000 1.078 53 N CA 0.100 53.146 53.050 -0.006 0.000 0.942 53 N CB 1.426 39.910 38.487 -0.006 0.000 1.140 53 N HN 0.676 nan 8.380 nan 0.000 0.501 54 T N 0.086 114.636 114.554 -0.006 0.000 3.031 54 T HA 0.035 4.385 4.350 -0.002 0.000 0.254 54 T C 0.900 175.598 174.700 -0.005 0.000 1.060 54 T CA 0.045 62.142 62.100 -0.004 0.000 1.135 54 T CB -0.135 68.732 68.868 -0.002 0.000 0.896 54 T HN 0.497 nan 8.240 nan 0.000 0.472 55 N N 1.322 120.016 118.700 -0.010 0.000 2.727 55 N HA -0.154 4.585 4.740 -0.002 0.000 0.249 55 N C 0.903 176.407 175.510 -0.011 0.000 1.048 55 N CA 1.415 54.457 53.050 -0.013 0.000 0.714 55 N CB -1.576 36.906 38.487 -0.009 0.000 0.959 55 N HN 1.195 nan 8.380 nan 0.000 0.544 56 G N -2.940 105.852 108.800 -0.012 0.000 2.159 56 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.256 56 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.256 56 G C -0.102 174.808 174.900 0.017 0.000 0.977 56 G CA 0.342 45.437 45.100 -0.008 0.000 0.652 56 G HN 0.907 nan 8.290 nan 0.000 0.531 57 V N 1.431 121.355 119.914 0.017 0.000 2.789 57 V HA 0.831 4.950 4.120 -0.002 0.000 0.311 57 V C 0.356 176.463 176.094 0.022 0.000 1.073 57 V CA -0.413 61.903 62.300 0.026 0.000 0.921 57 V CB 1.977 33.812 31.823 0.020 0.000 1.009 57 V HN 0.831 nan 8.190 nan 0.000 0.426 58 I N 0.362 120.950 120.570 0.029 0.000 3.074 58 I HA 0.870 5.039 4.170 -0.002 0.000 0.310 58 I C 0.186 176.317 176.117 0.024 0.000 1.153 58 I CA -0.639 60.675 61.300 0.023 0.000 0.993 58 I CB 2.532 40.547 38.000 0.025 0.000 1.237 58 I HN 0.668 nan 8.210 nan 0.000 0.443 59 T N -0.818 113.746 114.554 0.018 0.000 2.824 59 T HA 0.298 4.648 4.350 -0.002 0.000 0.277 59 T C 0.793 175.506 174.700 0.022 0.000 0.975 59 T CA -0.347 61.763 62.100 0.017 0.000 0.966 59 T CB 1.595 70.470 68.868 0.012 0.000 1.054 59 T HN 0.908 nan 8.240 nan 0.000 0.533 60 K N 0.033 120.444 120.400 0.019 0.000 2.057 60 K HA -0.160 4.159 4.320 -0.002 0.000 0.207 60 K C 1.574 178.192 176.600 0.029 0.000 1.049 60 K CA 1.793 58.093 56.287 0.022 0.000 0.931 60 K CB -0.389 32.119 32.500 0.013 0.000 0.714 60 K HN 0.602 nan 8.250 nan 0.000 0.440 61 D N 0.851 121.265 120.400 0.022 0.000 2.123 61 D HA -0.171 4.468 4.640 -0.002 0.000 0.196 61 D C 1.705 178.024 176.300 0.032 0.000 0.992 61 D CA 1.364 55.379 54.000 0.024 0.000 0.833 61 D CB -0.093 40.715 40.800 0.013 0.000 0.954 61 D HN 0.389 nan 8.370 nan 0.000 0.455 62 E N 0.289 120.505 120.200 0.026 0.000 2.106 62 E HA -0.081 4.268 4.350 -0.002 0.000 0.192 62 E C 2.105 178.726 176.600 0.035 0.000 0.984 62 E CA 0.906 57.319 56.400 0.021 0.000 0.806 62 E CB -0.052 29.654 29.700 0.010 0.000 0.750 62 E HN 0.212 nan 8.360 nan 0.000 0.458 63 A N 1.395 124.245 122.820 0.050 0.000 1.902 63 A HA -0.238 4.081 4.320 -0.002 0.000 0.217 63 A C 1.915 179.582 177.584 0.137 0.000 1.181 63 A CA 1.467 53.550 52.037 0.076 0.000 0.623 63 A CB -0.354 18.684 19.000 0.063 0.000 0.818 63 A HN 0.148 nan 8.150 nan 0.000 0.443 64 E N -0.675 119.606 120.200 0.136 0.000 2.152 64 E HA -0.147 4.202 4.350 -0.002 0.000 0.192 64 E C 2.061 178.788 176.600 0.213 0.000 0.983 64 E CA 1.036 57.567 56.400 0.220 0.000 0.818 64 E CB -0.054 29.732 29.700 0.143 0.000 0.758 64 E HN 0.631 nan 8.360 nan 0.000 0.467 65 K N 0.963 121.435 120.400 0.121 0.000 2.001 65 K HA -0.136 4.183 4.320 -0.002 0.000 0.208 65 K C 2.128 178.792 176.600 0.107 0.000 1.048 65 K CA 0.886 57.226 56.287 0.088 0.000 0.932 65 K CB -0.054 32.469 32.500 0.040 0.000 0.715 65 K HN 0.076 nan 8.250 nan 0.000 0.437 66 L N 0.386 121.657 121.223 0.081 0.000 2.043 66 L HA -0.220 4.119 4.340 -0.002 0.000 0.212 66 L C 2.513 179.547 176.870 0.273 0.000 1.075 66 L CA 1.189 56.060 54.840 0.052 0.000 0.752 66 L CB -0.594 41.373 42.059 -0.153 0.000 0.891 66 L HN 0.223 nan 8.230 nan 0.000 0.432 67 F N 1.451 121.508 119.950 0.178 0.000 2.095 67 F HA -0.224 4.302 4.527 -0.001 0.000 0.298 67 F C 2.479 178.482 175.800 0.338 0.000 1.104 67 F CA 1.519 59.697 58.000 0.296 0.000 1.232 67 F CB -0.612 38.543 39.000 0.259 0.000 0.987 67 F HN 0.112 nan 8.300 nan 0.000 0.475 68 N N 0.566 119.409 118.700 0.239 0.000 2.069 68 N HA -0.217 4.522 4.740 -0.002 0.000 0.191 68 N C 1.856 177.450 175.510 0.139 0.000 1.031 68 N CA 1.815 54.971 53.050 0.176 0.000 0.852 68 N CB -0.584 37.962 38.487 0.099 0.000 1.018 68 N HN 0.534 nan 8.380 nan 0.000 0.423 69 Q N 0.300 120.178 119.800 0.131 0.000 2.084 69 Q HA -0.112 4.227 4.340 -0.002 0.000 0.202 69 Q C 1.143 177.209 176.000 0.110 0.000 0.978 69 Q CA 1.127 56.990 55.803 0.101 0.000 0.844 69 Q CB -0.008 28.780 28.738 0.084 0.000 0.898 69 Q HN 0.343 nan 8.270 nan 0.000 0.426 70 D N -0.112 120.397 120.400 0.182 0.000 2.149 70 D HA -0.096 4.543 4.640 -0.002 0.000 0.201 70 D C 1.996 178.415 176.300 0.199 0.000 0.972 70 D CA 0.782 54.884 54.000 0.170 0.000 0.835 70 D CB -0.067 40.883 40.800 0.250 0.000 0.966 70 D HN 0.040 nan 8.370 nan 0.000 0.476 71 V N 1.275 121.282 119.914 0.156 0.000 2.343 71 V HA -0.210 3.909 4.120 -0.002 0.000 0.247 71 V C 2.174 178.241 176.094 -0.045 0.000 1.051 71 V CA 1.635 63.899 62.300 -0.060 0.000 1.036 71 V CB -0.365 31.068 31.823 -0.649 0.000 0.654 71 V HN 0.088 nan 8.190 nan 0.000 0.451 72 D N 0.369 120.769 120.400 0.001 0.000 2.104 72 D HA -0.157 4.482 4.640 -0.002 0.000 0.194 72 D C 2.200 178.498 176.300 -0.003 0.000 0.994 72 D CA 1.776 55.783 54.000 0.012 0.000 0.830 72 D CB -0.153 40.673 40.800 0.042 0.000 0.959 72 D HN 0.369 nan 8.370 nan 0.000 0.452 73 A N 0.600 123.425 122.820 0.008 0.000 1.933 73 A HA -0.034 4.285 4.320 -0.002 0.000 0.218 73 A C 2.349 179.912 177.584 -0.035 0.000 1.175 73 A CA 2.407 54.436 52.037 -0.014 0.000 0.628 73 A CB -0.790 18.201 19.000 -0.015 0.000 0.814 73 A HN 0.303 nan 8.150 nan 0.000 0.444 74 A N -0.504 122.306 122.820 -0.017 0.000 1.873 74 A HA 0.015 4.334 4.320 -0.002 0.000 0.215 74 A C 2.228 179.768 177.584 -0.073 0.000 1.186 74 A CA 1.740 53.765 52.037 -0.020 0.000 0.616 74 A CB -0.990 18.060 19.000 0.085 0.000 0.823 74 A HN 0.396 nan 8.150 nan 0.000 0.442 75 V N 0.220 120.082 119.914 -0.087 0.000 2.287 75 V HA -0.315 3.804 4.120 -0.002 0.000 0.248 75 V C 2.651 178.637 176.094 -0.180 0.000 1.053 75 V CA 2.392 64.592 62.300 -0.166 0.000 1.027 75 V CB -0.897 30.861 31.823 -0.108 0.000 0.646 75 V HN 0.528 nan 8.190 nan 0.000 0.447 76 R N 0.114 120.552 120.500 -0.104 0.000 2.096 76 R HA -0.102 4.237 4.340 -0.002 0.000 0.235 76 R C 2.511 178.757 176.300 -0.089 0.000 1.127 76 R CA 1.408 57.457 56.100 -0.085 0.000 0.968 76 R CB -0.892 29.379 30.300 -0.048 0.000 0.861 76 R HN 0.609 nan 8.270 nan 0.000 0.440 77 G N 1.444 110.193 108.800 -0.085 0.000 2.446 77 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.217 77 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.217 77 G C 1.449 176.291 174.900 -0.097 0.000 1.168 77 G CA 0.772 45.825 45.100 -0.078 0.000 0.771 77 G HN 0.165 nan 8.290 nan 0.000 0.551 78 I N 0.425 120.907 120.570 -0.148 0.000 2.127 78 I HA -0.169 4.000 4.170 -0.002 0.000 0.241 78 I C 2.729 178.742 176.117 -0.173 0.000 1.075 78 I CA 0.905 62.091 61.300 -0.189 0.000 1.334 78 I CB -0.228 37.548 38.000 -0.372 0.000 1.040 78 I HN 0.120 nan 8.210 nan 0.000 0.405 79 L N -0.037 121.063 121.223 -0.205 0.000 2.131 79 L HA -0.167 4.172 4.340 -0.002 0.000 0.210 79 L C 2.496 179.328 176.870 -0.064 0.000 1.092 79 L CA 1.228 55.991 54.840 -0.128 0.000 0.759 79 L CB -0.563 41.427 42.059 -0.116 0.000 0.903 79 L HN 0.211 nan 8.230 nan 0.000 0.435 80 R N -0.400 120.063 120.500 -0.062 0.000 2.275 80 R HA 0.017 4.356 4.340 -0.002 0.000 0.199 80 R C 0.718 177.000 176.300 -0.030 0.000 0.989 80 R CA -0.048 56.029 56.100 -0.038 0.000 1.016 80 R CB -0.115 30.164 30.300 -0.036 0.000 0.918 80 R HN 0.261 nan 8.270 nan 0.000 0.473 81 N N 0.544 119.223 118.700 -0.035 0.000 2.426 81 N HA 0.094 4.833 4.740 -0.002 0.000 0.275 81 N C 0.342 175.847 175.510 -0.009 0.000 1.019 81 N CA 0.060 53.096 53.050 -0.022 0.000 0.941 81 N CB 1.753 40.224 38.487 -0.026 0.000 1.123 81 N HN 0.000 nan 8.380 nan 0.000 0.486 82 A N 4.078 126.896 122.820 -0.003 0.000 2.070 82 A HA -0.106 4.214 4.320 -0.002 0.000 0.220 82 A C 1.760 179.350 177.584 0.010 0.000 1.159 82 A CA 1.373 53.412 52.037 0.004 0.000 0.656 82 A CB 0.036 19.038 19.000 0.003 0.000 0.800 82 A HN 0.673 nan 8.150 nan 0.000 0.453 83 K N -0.668 119.738 120.400 0.010 0.000 2.242 83 K HA 0.306 4.625 4.320 -0.002 0.000 0.200 83 K C 1.583 178.199 176.600 0.026 0.000 1.050 83 K CA 0.501 56.798 56.287 0.017 0.000 0.981 83 K CB -0.108 32.402 32.500 0.017 0.000 0.795 83 K HN 0.455 nan 8.250 nan 0.000 0.477 84 L N 0.252 121.488 121.223 0.022 0.000 2.202 84 L HA 0.060 4.399 4.340 -0.002 0.000 0.205 84 L C 2.329 179.240 176.870 0.067 0.000 1.083 84 L CA 0.746 55.607 54.840 0.035 0.000 0.790 84 L CB -0.261 41.799 42.059 0.002 0.000 0.942 84 L HN 0.098 nan 8.230 nan 0.000 0.452 85 K N 0.960 121.385 120.400 0.041 0.000 2.009 85 K HA -0.154 4.165 4.320 -0.002 0.000 0.210 85 K C -0.586 176.083 176.600 0.117 0.000 1.049 85 K CA 1.669 57.995 56.287 0.065 0.000 0.929 85 K CB -0.787 31.730 32.500 0.028 0.000 0.714 85 K HN 0.153 nan 8.250 nan 0.000 0.440 86 P HA -0.085 nan 4.420 nan 0.000 0.221 86 P C 1.409 178.761 177.300 0.086 0.000 1.150 86 P CA 0.906 64.050 63.100 0.074 0.000 0.800 86 P CB 0.039 31.765 31.700 0.044 0.000 0.787 87 V N -0.811 119.161 119.914 0.097 0.000 2.307 87 V HA -0.243 3.876 4.120 -0.002 0.000 0.245 87 V C 2.575 178.758 176.094 0.149 0.000 1.045 87 V CA 1.617 63.977 62.300 0.100 0.000 1.024 87 V CB -1.599 30.272 31.823 0.080 0.000 0.651 87 V HN -0.022 nan 8.190 nan 0.000 0.449 88 Y N 1.656 121.991 120.300 0.058 0.000 2.128 88 Y HA -0.277 4.271 4.550 -0.003 0.000 0.284 88 Y C 2.397 178.333 175.900 0.061 0.000 1.154 88 Y CA 2.158 60.298 58.100 0.068 0.000 1.149 88 Y CB -0.362 38.127 38.460 0.048 0.000 0.976 88 Y HN 0.297 nan 8.280 nan 0.000 0.505 89 D N -0.731 119.775 120.400 0.176 0.000 2.221 89 D HA -0.176 4.463 4.640 -0.002 0.000 0.204 89 D C 2.402 178.713 176.300 0.018 0.000 0.982 89 D CA 1.586 55.635 54.000 0.082 0.000 0.857 89 D CB -0.465 40.400 40.800 0.108 0.000 0.934 89 D HN 0.501 nan 8.370 nan 0.000 0.475 90 S N -0.503 115.218 115.700 0.036 0.000 2.461 90 S HA -0.019 4.450 4.470 -0.002 0.000 0.228 90 S C 1.054 175.685 174.600 0.052 0.000 1.005 90 S CA -0.053 58.172 58.200 0.041 0.000 0.942 90 S CB -0.205 63.024 63.200 0.049 0.000 0.776 90 S HN 0.109 nan 8.310 nan 0.000 0.514 91 L N 3.291 124.522 121.223 0.015 0.000 2.418 91 L HA 0.316 4.655 4.340 -0.002 0.000 0.265 91 L C 0.693 177.524 176.870 -0.065 0.000 1.143 91 L CA -0.833 54.020 54.840 0.023 0.000 0.809 91 L CB 0.435 42.485 42.059 -0.015 0.000 1.124 91 L HN 0.415 nan 8.230 nan 0.000 0.456 92 D N 1.584 121.954 120.400 -0.051 0.000 2.372 92 D HA 0.036 4.675 4.640 -0.002 0.000 0.243 92 D C 0.775 176.979 176.300 -0.160 0.000 1.297 92 D CA -0.073 53.869 54.000 -0.096 0.000 0.958 92 D CB 1.182 41.920 40.800 -0.104 0.000 1.114 92 D HN 0.567 nan 8.370 nan 0.000 0.496 93 A N 0.363 123.102 122.820 -0.135 0.000 1.930 93 A HA -0.067 4.252 4.320 -0.002 0.000 0.217 93 A C 2.405 179.887 177.584 -0.169 0.000 1.175 93 A CA 1.272 53.237 52.037 -0.120 0.000 0.627 93 A CB -0.806 18.171 19.000 -0.039 0.000 0.815 93 A HN 0.424 nan 8.150 nan 0.000 0.443 94 V N 0.098 119.843 119.914 -0.282 0.000 2.307 94 V HA -0.238 3.881 4.120 -0.002 0.000 0.245 94 V C 2.579 178.338 176.094 -0.557 0.000 1.045 94 V CA 2.132 64.088 62.300 -0.573 0.000 1.024 94 V CB -0.824 30.503 31.823 -0.828 0.000 0.651 94 V HN 0.515 nan 8.190 nan 0.000 0.449 95 R N -0.255 119.996 120.500 -0.415 0.000 2.115 95 R HA -0.056 4.283 4.340 -0.002 0.000 0.230 95 R C 2.511 178.677 176.300 -0.223 0.000 1.111 95 R CA 0.939 56.836 56.100 -0.338 0.000 0.976 95 R CB -0.320 29.879 30.300 -0.168 0.000 0.870 95 R HN 0.476 nan 8.270 nan 0.000 0.445 96 R N 0.574 120.946 120.500 -0.214 0.000 2.091 96 R HA -0.124 4.215 4.340 -0.002 0.000 0.238 96 R C 2.334 178.614 176.300 -0.033 0.000 1.136 96 R CA 1.520 57.497 56.100 -0.205 0.000 0.959 96 R CB -0.394 29.632 30.300 -0.457 0.000 0.856 96 R HN 0.203 nan 8.270 nan 0.000 0.437 97 A N 1.119 123.877 122.820 -0.102 0.000 1.940 97 A HA -0.144 4.175 4.320 -0.002 0.000 0.219 97 A C 2.355 179.852 177.584 -0.146 0.000 1.176 97 A CA 1.731 53.741 52.037 -0.046 0.000 0.631 97 A CB -0.617 18.449 19.000 0.110 0.000 0.814 97 A HN 0.419 nan 8.150 nan 0.000 0.446 98 A N -0.246 122.343 122.820 -0.385 0.000 1.933 98 A HA 0.176 4.495 4.320 -0.002 0.000 0.218 98 A C 2.471 179.830 177.584 -0.375 0.000 1.175 98 A CA 1.988 53.651 52.037 -0.622 0.000 0.628 98 A CB -0.893 17.171 19.000 -1.559 0.000 0.814 98 A HN 1.025 nan 8.150 nan 0.000 0.444 99 A N 0.050 122.819 122.820 -0.085 0.000 1.898 99 A HA -0.043 4.276 4.320 -0.002 0.000 0.216 99 A C 2.090 179.750 177.584 0.127 0.000 1.181 99 A CA 1.440 53.633 52.037 0.261 0.000 0.620 99 A CB -0.586 18.672 19.000 0.430 0.000 0.819 99 A HN 0.498 nan 8.150 nan 0.000 0.442 100 I N -0.002 120.631 120.570 0.105 0.000 2.226 100 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 100 I C 2.509 178.660 176.117 0.055 0.000 1.100 100 I CA 1.360 62.695 61.300 0.060 0.000 1.374 100 I CB -0.534 37.484 38.000 0.030 0.000 1.057 100 I HN 0.406 nan 8.210 nan 0.000 0.413 101 N N 1.543 120.249 118.700 0.011 0.000 2.036 101 N HA -0.222 4.517 4.740 -0.002 0.000 0.195 101 N C 1.969 177.540 175.510 0.101 0.000 1.037 101 N CA 1.944 55.015 53.050 0.035 0.000 0.855 101 N CB -0.161 38.340 38.487 0.022 0.000 1.033 101 N HN 0.278 nan 8.380 nan 0.000 0.423 102 M N 0.001 119.614 119.600 0.021 0.000 2.080 102 M HA -0.159 4.320 4.480 -0.002 0.000 0.260 102 M C 2.250 178.491 176.300 -0.098 0.000 1.068 102 M CA 1.274 56.496 55.300 -0.129 0.000 1.109 102 M CB -0.278 32.138 32.600 -0.307 0.000 1.342 102 M HN -0.026 nan 8.290 nan 0.000 0.405 103 V N -0.274 119.623 119.914 -0.028 0.000 2.427 103 V HA -0.255 3.864 4.120 -0.002 0.000 0.248 103 V C 2.095 178.213 176.094 0.040 0.000 1.051 103 V CA 1.705 63.992 62.300 -0.022 0.000 1.048 103 V CB -0.780 31.030 31.823 -0.022 0.000 0.666 103 V HN 0.349 nan 8.190 nan 0.000 0.456 104 F N 0.765 120.694 119.950 -0.036 0.000 2.095 104 F HA -0.269 4.257 4.527 -0.002 0.000 0.298 104 F C 2.599 178.412 175.800 0.022 0.000 1.104 104 F CA 2.477 60.479 58.000 0.003 0.000 1.232 104 F CB -0.206 38.814 39.000 0.034 0.000 0.987 104 F HN 0.132 nan 8.300 nan 0.000 0.475 105 Q N -0.056 119.923 119.800 0.299 0.000 2.083 105 Q HA -0.170 4.169 4.340 -0.002 0.000 0.198 105 Q C 1.876 177.930 176.000 0.090 0.000 0.969 105 Q CA 1.949 57.893 55.803 0.236 0.000 0.838 105 Q CB -0.066 28.833 28.738 0.268 0.000 0.900 105 Q HN 0.629 nan 8.270 nan 0.000 0.436 106 M N -2.617 116.988 119.600 0.008 0.000 2.300 106 M HA 0.412 4.891 4.480 -0.002 0.000 0.313 106 M C 0.347 176.625 176.300 -0.037 0.000 0.988 106 M CA 0.412 55.704 55.300 -0.013 0.000 1.012 106 M CB 1.502 34.069 32.600 -0.055 0.000 1.586 106 M HN 0.107 nan 8.290 nan 0.000 0.562 107 G N 1.943 110.708 108.800 -0.059 0.000 2.758 107 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.686 107 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.686 107 G C -0.064 174.801 174.900 -0.057 0.000 1.389 107 G CA 0.105 45.166 45.100 -0.064 0.000 0.845 107 G HN 0.564 nan 8.290 nan 0.000 0.572 108 E N -0.580 119.588 120.200 -0.053 0.000 2.085 108 E HA -0.162 4.187 4.350 -0.002 0.000 0.194 108 E C 2.550 179.135 176.600 -0.025 0.000 0.994 108 E CA 2.127 58.500 56.400 -0.044 0.000 0.801 108 E CB -0.156 29.518 29.700 -0.043 0.000 0.743 108 E HN 0.646 nan 8.360 nan 0.000 0.453 109 T N -0.332 114.212 114.554 -0.016 0.000 2.770 109 T HA -0.065 4.284 4.350 -0.002 0.000 0.263 109 T C 1.754 176.473 174.700 0.032 0.000 1.039 109 T CA 0.962 63.066 62.100 0.006 0.000 1.142 109 T CB -0.672 68.198 68.868 0.003 0.000 0.868 109 T HN 0.359 nan 8.240 nan 0.000 0.435 110 G N 1.890 110.707 108.800 0.029 0.000 2.586 110 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.218 110 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.218 110 G C 1.700 176.665 174.900 0.107 0.000 1.216 110 G CA 1.383 46.528 45.100 0.075 0.000 0.786 110 G HN 0.431 nan 8.290 nan 0.000 0.583 111 V N 1.827 121.714 119.914 -0.045 0.000 2.287 111 V HA -0.168 3.951 4.120 -0.002 0.000 0.248 111 V C 3.352 179.473 176.094 0.044 0.000 1.053 111 V CA 2.105 64.320 62.300 -0.141 0.000 1.027 111 V CB -1.216 30.484 31.823 -0.205 0.000 0.646 111 V HN 0.515 nan 8.190 nan 0.000 0.447 112 A N 0.693 123.537 122.820 0.040 0.000 2.139 112 A HA -0.114 4.205 4.320 -0.002 0.000 0.221 112 A C 2.191 179.835 177.584 0.100 0.000 1.159 112 A CA 1.714 53.785 52.037 0.058 0.000 0.662 112 A CB -0.986 18.031 19.000 0.027 0.000 0.796 112 A HN 0.610 nan 8.150 nan 0.000 0.463 113 G N -2.344 106.551 108.800 0.159 0.000 2.920 113 G HA2 0.184 4.143 3.960 -0.002 0.000 0.208 113 G HA3 0.184 4.143 3.960 -0.002 0.000 0.208 113 G C 0.266 175.240 174.900 0.123 0.000 1.159 113 G CA -0.085 45.093 45.100 0.130 0.000 0.784 113 G HN 0.359 nan 8.290 nan 0.000 0.535 114 F N 1.846 121.778 119.950 -0.031 0.000 2.871 114 F HA 0.254 4.779 4.527 -0.003 0.000 0.317 114 F C 1.952 177.732 175.800 -0.034 0.000 1.193 114 F CA -0.573 57.408 58.000 -0.031 0.000 1.311 114 F CB -0.239 38.726 39.000 -0.057 0.000 1.380 114 F HN -0.070 nan 8.300 nan 0.000 0.557 115 T N -0.439 114.151 114.554 0.059 0.000 2.635 115 T HA -0.244 4.106 4.350 -0.002 0.000 0.267 115 T C 2.044 176.753 174.700 0.015 0.000 1.040 115 T CA 1.838 63.956 62.100 0.029 0.000 1.156 115 T CB -0.058 68.811 68.868 0.003 0.000 0.863 115 T HN 0.327 nan 8.240 nan 0.000 0.430 116 N N 0.962 119.660 118.700 -0.004 0.000 2.142 116 N HA -0.022 4.717 4.740 -0.002 0.000 0.186 116 N C 2.227 177.737 175.510 -0.001 0.000 1.023 116 N CA 1.018 54.061 53.050 -0.012 0.000 0.852 116 N CB -0.593 37.878 38.487 -0.027 0.000 0.998 116 N HN 0.267 nan 8.380 nan 0.000 0.424 117 S N 1.405 117.125 115.700 0.034 0.000 2.368 117 S HA 0.009 4.478 4.470 -0.002 0.000 0.225 117 S C 2.165 176.753 174.600 -0.021 0.000 1.030 117 S CA 0.647 58.869 58.200 0.037 0.000 0.999 117 S CB -0.285 63.004 63.200 0.148 0.000 0.844 117 S HN 0.236 nan 8.310 nan 0.000 0.459 118 L N 0.890 122.114 121.223 0.002 0.000 2.042 118 L HA -0.142 4.197 4.340 -0.002 0.000 0.210 118 L C 2.737 179.589 176.870 -0.030 0.000 1.076 118 L CA 1.457 56.285 54.840 -0.022 0.000 0.749 118 L CB -0.445 41.622 42.059 0.014 0.000 0.893 118 L HN 0.257 nan 8.230 nan 0.000 0.432 119 R N 0.208 120.693 120.500 -0.025 0.000 2.073 119 R HA -0.162 4.177 4.340 -0.002 0.000 0.234 119 R C 2.360 178.620 176.300 -0.067 0.000 1.134 119 R CA 1.565 57.642 56.100 -0.038 0.000 0.952 119 R CB -0.155 30.126 30.300 -0.032 0.000 0.850 119 R HN 0.244 nan 8.270 nan 0.000 0.433 120 M N 0.378 119.936 119.600 -0.070 0.000 2.159 120 M HA -0.155 4.324 4.480 -0.002 0.000 0.263 120 M C 2.170 178.379 176.300 -0.151 0.000 1.063 120 M CA 1.449 56.687 55.300 -0.104 0.000 1.110 120 M CB -0.150 32.407 32.600 -0.071 0.000 1.374 120 M HN 0.194 nan 8.290 nan 0.000 0.411 121 L N -0.366 120.797 121.223 -0.101 0.000 2.017 121 L HA -0.249 4.091 4.340 -0.002 0.000 0.208 121 L C 2.644 179.459 176.870 -0.092 0.000 1.073 121 L CA 1.496 56.304 54.840 -0.052 0.000 0.745 121 L CB -0.701 41.317 42.059 -0.068 0.000 0.894 121 L HN 0.375 nan 8.230 nan 0.000 0.432 122 Q N -0.083 119.676 119.800 -0.070 0.000 2.135 122 Q HA -0.261 4.078 4.340 -0.002 0.000 0.204 122 Q C 2.041 177.963 176.000 -0.131 0.000 0.981 122 Q CA 1.623 57.391 55.803 -0.059 0.000 0.856 122 Q CB 0.086 28.804 28.738 -0.034 0.000 0.902 122 Q HN 0.542 nan 8.270 nan 0.000 0.425 123 Q N -0.329 119.357 119.800 -0.190 0.000 2.425 123 Q HA 0.019 4.358 4.340 -0.002 0.000 0.204 123 Q C -0.404 175.358 176.000 -0.397 0.000 0.933 123 Q CA 0.269 55.938 55.803 -0.223 0.000 0.939 123 Q CB 0.472 29.104 28.738 -0.177 0.000 1.044 123 Q HN 0.202 nan 8.270 nan 0.000 0.513 124 K N 0.406 120.401 120.400 -0.675 0.000 3.117 124 K HA -0.188 4.131 4.320 -0.002 0.000 0.269 124 K C -0.720 175.083 176.600 -1.328 0.000 1.098 124 K CA 0.460 55.843 56.287 -1.507 0.000 0.785 124 K CB -1.413 30.470 32.500 -1.029 0.000 1.242 124 K HN 0.225 nan 8.250 nan 0.000 0.491 125 R N 0.337 120.390 120.500 -0.745 0.000 2.870 125 R HA 0.110 4.449 4.340 -0.002 0.000 0.254 125 R C 0.664 176.837 176.300 -0.212 0.000 1.392 125 R CA -0.235 55.624 56.100 -0.403 0.000 1.322 125 R CB -0.139 30.030 30.300 -0.218 0.000 1.205 125 R HN 0.295 nan 8.270 nan 0.000 0.597 126 W N 0.614 121.916 121.300 0.002 0.000 2.409 126 W HA -0.088 4.572 4.660 -0.000 0.000 0.299 126 W C 1.219 177.753 176.519 0.024 0.000 1.203 126 W CA 0.156 57.511 57.345 0.017 0.000 1.298 126 W CB 0.140 29.618 29.460 0.030 0.000 1.127 126 W HN 0.411 nan 8.180 nan 0.000 0.528 127 D N 0.434 120.974 120.400 0.233 0.000 2.144 127 D HA -0.150 4.489 4.640 -0.002 0.000 0.200 127 D C 1.730 178.083 176.300 0.089 0.000 0.978 127 D CA 1.437 55.521 54.000 0.140 0.000 0.833 127 D CB -0.348 40.510 40.800 0.098 0.000 0.961 127 D HN 0.240 nan 8.370 nan 0.000 0.470 128 E N 0.436 120.668 120.200 0.054 0.000 2.072 128 E HA -0.065 4.284 4.350 -0.002 0.000 0.191 128 E C 2.100 178.721 176.600 0.036 0.000 0.985 128 E CA 0.985 57.399 56.400 0.024 0.000 0.801 128 E CB -0.084 29.609 29.700 -0.012 0.000 0.750 128 E HN 0.200 nan 8.360 nan 0.000 0.452 129 A N 1.566 124.417 122.820 0.052 0.000 1.908 129 A HA -0.198 4.121 4.320 -0.002 0.000 0.218 129 A C 2.416 180.059 177.584 0.099 0.000 1.181 129 A CA 1.886 53.958 52.037 0.058 0.000 0.627 129 A CB -0.867 18.172 19.000 0.066 0.000 0.818 129 A HN 0.304 nan 8.150 nan 0.000 0.445 130 A N -0.717 122.184 122.820 0.135 0.000 1.883 130 A HA -0.036 4.283 4.320 -0.002 0.000 0.217 130 A C 2.270 179.903 177.584 0.082 0.000 1.186 130 A CA 1.905 54.030 52.037 0.147 0.000 0.624 130 A CB -1.006 18.084 19.000 0.149 0.000 0.822 130 A HN 0.409 nan 8.150 nan 0.000 0.444 131 V N 1.048 120.989 119.914 0.045 0.000 2.295 131 V HA -0.267 3.852 4.120 -0.002 0.000 0.246 131 V C 2.537 178.627 176.094 -0.006 0.000 1.049 131 V CA 2.185 64.483 62.300 -0.004 0.000 1.024 131 V CB -0.889 30.931 31.823 -0.004 0.000 0.648 131 V HN 0.745 nan 8.190 nan 0.000 0.447 132 N N 0.153 118.868 118.700 0.025 0.000 2.120 132 N HA -0.148 4.591 4.740 -0.002 0.000 0.188 132 N C 1.915 177.483 175.510 0.096 0.000 1.024 132 N CA 1.536 54.605 53.050 0.032 0.000 0.852 132 N CB -0.120 38.383 38.487 0.026 0.000 1.003 132 N HN 0.421 nan 8.380 nan 0.000 0.424 133 L N 0.897 122.234 121.223 0.189 0.000 2.081 133 L HA -0.170 4.169 4.340 -0.002 0.000 0.212 133 L C 2.538 179.650 176.870 0.404 0.000 1.080 133 L CA 1.439 56.528 54.840 0.414 0.000 0.754 133 L CB -0.423 41.919 42.059 0.472 0.000 0.893 133 L HN 0.188 nan 8.230 nan 0.000 0.433 134 A N -0.654 122.210 122.820 0.073 0.000 2.066 134 A HA -0.105 4.215 4.320 -0.002 0.000 0.218 134 A C 1.334 178.780 177.584 -0.229 0.000 1.157 134 A CA 0.773 52.600 52.037 -0.350 0.000 0.670 134 A CB -0.249 18.277 19.000 -0.790 0.000 0.804 134 A HN 0.263 nan 8.150 nan 0.000 0.453 135 K N 1.914 122.280 120.400 -0.057 0.000 2.278 135 K HA 0.229 4.548 4.320 -0.002 0.000 0.237 135 K C -0.684 175.940 176.600 0.039 0.000 1.229 135 K CA 0.265 56.539 56.287 -0.021 0.000 1.155 135 K CB -0.247 32.232 32.500 -0.036 0.000 1.590 135 K HN 0.513 nan 8.250 nan 0.000 0.290 136 S N -0.922 114.864 115.700 0.143 0.000 2.547 136 S HA 0.254 4.723 4.470 -0.002 0.000 0.270 136 S C 0.548 175.308 174.600 0.268 0.000 1.150 136 S CA -1.170 57.153 58.200 0.205 0.000 0.850 136 S CB 2.033 65.499 63.200 0.443 0.000 1.118 136 S HN 0.522 nan 8.310 nan 0.000 0.461 137 R N 0.148 120.785 120.500 0.229 0.000 2.103 137 R HA -0.160 4.179 4.340 -0.002 0.000 0.242 137 R C 1.839 178.324 176.300 0.309 0.000 1.142 137 R CA 2.260 58.492 56.100 0.221 0.000 0.960 137 R CB -0.532 29.877 30.300 0.181 0.000 0.858 137 R HN 0.798 nan 8.270 nan 0.000 0.439 138 W N 0.749 122.188 121.300 0.233 0.000 2.290 138 W HA -0.343 4.317 4.660 -0.000 0.000 0.323 138 W C 1.961 178.611 176.519 0.219 0.000 1.260 138 W CA 2.194 59.685 57.345 0.243 0.000 1.266 138 W CB -1.081 28.590 29.460 0.351 0.000 1.149 138 W HN 0.255 nan 8.180 nan 0.000 0.482 139 Y N 1.315 121.600 120.300 -0.025 0.000 2.200 139 Y HA -0.180 4.369 4.550 -0.001 0.000 0.290 139 Y C 2.205 178.015 175.900 -0.150 0.000 1.137 139 Y CA 2.665 60.583 58.100 -0.303 0.000 1.163 139 Y CB -0.932 37.454 38.460 -0.124 0.000 0.988 139 Y HN 0.026 nan 8.280 nan 0.000 0.518 140 N N -0.534 118.238 118.700 0.120 0.000 2.244 140 N HA -0.170 4.569 4.740 -0.002 0.000 0.183 140 N C 1.627 177.102 175.510 -0.059 0.000 1.016 140 N CA 1.320 54.391 53.050 0.035 0.000 0.866 140 N CB -0.054 38.502 38.487 0.114 0.000 0.980 140 N HN 0.360 nan 8.380 nan 0.000 0.430 141 Q N -0.480 119.303 119.800 -0.028 0.000 2.163 141 Q HA 0.046 4.385 4.340 -0.002 0.000 0.198 141 Q C 0.529 176.475 176.000 -0.089 0.000 0.954 141 Q CA 1.068 56.853 55.803 -0.030 0.000 0.851 141 Q CB 0.020 28.781 28.738 0.038 0.000 0.928 141 Q HN 0.437 nan 8.270 nan 0.000 0.459 142 T N -1.817 112.635 114.554 -0.170 0.000 3.466 142 T HA 0.284 4.633 4.350 -0.002 0.000 0.297 142 T C -2.239 172.219 174.700 -0.403 0.000 1.640 142 T CA -1.548 60.427 62.100 -0.209 0.000 1.631 142 T CB 1.268 70.074 68.868 -0.102 0.000 0.928 142 T HN -0.095 nan 8.240 nan 0.000 0.688 143 P HA -0.088 nan 4.420 nan 0.000 0.217 143 P C 1.121 178.124 177.300 -0.495 0.000 1.150 143 P CA 1.071 63.724 63.100 -0.745 0.000 0.832 143 P CB 0.233 31.542 31.700 -0.651 0.000 0.787 144 N N -0.246 118.276 118.700 -0.298 0.000 2.106 144 N HA -0.128 4.611 4.740 -0.002 0.000 0.188 144 N C 2.007 177.408 175.510 -0.181 0.000 1.029 144 N CA 0.885 53.813 53.050 -0.203 0.000 0.848 144 N CB -0.868 37.534 38.487 -0.143 0.000 1.007 144 N HN 0.082 nan 8.380 nan 0.000 0.423 145 R N 1.010 121.415 120.500 -0.158 0.000 2.073 145 R HA 0.019 4.358 4.340 -0.002 0.000 0.234 145 R C 1.863 178.109 176.300 -0.090 0.000 1.134 145 R CA 1.361 57.418 56.100 -0.072 0.000 0.952 145 R CB -0.459 29.848 30.300 0.012 0.000 0.850 145 R HN 0.197 nan 8.270 nan 0.000 0.433 146 A N 1.553 124.164 122.820 -0.348 0.000 1.908 146 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 146 A C 2.132 179.594 177.584 -0.204 0.000 1.181 146 A CA 1.726 53.376 52.037 -0.644 0.000 0.627 146 A CB -0.383 17.763 19.000 -1.423 0.000 0.818 146 A HN 0.363 nan 8.150 nan 0.000 0.445 147 K N -0.682 119.632 120.400 -0.144 0.000 2.063 147 K HA -0.159 4.160 4.320 -0.002 0.000 0.208 147 K C 2.315 178.927 176.600 0.020 0.000 1.048 147 K CA 1.546 57.845 56.287 0.020 0.000 0.928 147 K CB -0.218 32.275 32.500 -0.013 0.000 0.713 147 K HN 0.411 nan 8.250 nan 0.000 0.442 148 R N 0.428 120.899 120.500 -0.048 0.000 2.081 148 R HA -0.108 4.231 4.340 -0.002 0.000 0.235 148 R C 2.323 178.704 176.300 0.135 0.000 1.131 148 R CA 1.326 57.369 56.100 -0.094 0.000 0.960 148 R CB -0.386 29.682 30.300 -0.387 0.000 0.856 148 R HN 0.032 nan 8.270 nan 0.000 0.436 149 V N 1.177 121.230 119.914 0.232 0.000 2.379 149 V HA -0.198 3.921 4.120 -0.002 0.000 0.245 149 V C 2.240 178.498 176.094 0.272 0.000 1.044 149 V CA 1.535 64.009 62.300 0.290 0.000 1.036 149 V CB -0.338 31.767 31.823 0.469 0.000 0.664 149 V HN 0.253 nan 8.190 nan 0.000 0.453 150 I N 0.162 120.949 120.570 0.360 0.000 2.226 150 I HA -0.240 3.929 4.170 -0.002 0.000 0.245 150 I C 2.533 178.802 176.117 0.254 0.000 1.100 150 I CA 1.852 63.388 61.300 0.393 0.000 1.374 150 I CB -0.614 37.579 38.000 0.322 0.000 1.057 150 I HN 0.295 nan 8.210 nan 0.000 0.413 151 T N -0.093 114.551 114.554 0.151 0.000 2.833 151 T HA -0.156 4.193 4.350 -0.002 0.000 0.269 151 T C 1.862 176.580 174.700 0.030 0.000 1.054 151 T CA 1.905 64.054 62.100 0.081 0.000 1.135 151 T CB -0.312 68.585 68.868 0.048 0.000 0.869 151 T HN 0.394 nan 8.240 nan 0.000 0.466 152 T N 1.512 116.075 114.554 0.016 0.000 2.777 152 T HA 0.017 4.366 4.350 -0.002 0.000 0.266 152 T C 1.529 176.097 174.700 -0.220 0.000 1.040 152 T CA 0.813 62.826 62.100 -0.145 0.000 1.141 152 T CB -0.417 68.344 68.868 -0.179 0.000 0.868 152 T HN 0.257 nan 8.240 nan 0.000 0.444 153 F N 1.404 121.300 119.950 -0.090 0.000 2.234 153 F HA 0.102 4.628 4.527 -0.001 0.000 0.299 153 F C 2.529 178.203 175.800 -0.211 0.000 1.087 153 F CA 0.530 58.451 58.000 -0.131 0.000 1.340 153 F CB -0.353 38.676 39.000 0.050 0.000 1.031 153 F HN -0.011 nan 8.300 nan 0.000 0.500 154 R N -0.150 120.410 120.500 0.101 0.000 2.073 154 R HA -0.116 4.223 4.340 -0.002 0.000 0.229 154 R C 2.091 178.308 176.300 -0.138 0.000 1.120 154 R CA 1.986 58.122 56.100 0.061 0.000 0.967 154 R CB -0.328 30.041 30.300 0.114 0.000 0.862 154 R HN 0.390 nan 8.270 nan 0.000 0.436 155 T N -4.371 110.076 114.554 -0.178 0.000 3.015 155 T HA 0.185 4.534 4.350 -0.002 0.000 0.250 155 T C 1.228 175.735 174.700 -0.323 0.000 1.057 155 T CA 0.513 62.493 62.100 -0.201 0.000 1.066 155 T CB 0.661 69.463 68.868 -0.109 0.000 0.959 155 T HN 0.369 nan 8.240 nan 0.000 0.488 156 G N 1.996 110.544 108.800 -0.421 0.000 2.225 156 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.267 156 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.267 156 G C 0.210 174.865 174.900 -0.409 0.000 1.024 156 G CA 0.828 45.649 45.100 -0.465 0.000 0.784 156 G HN 1.273 nan 8.290 nan 0.000 0.507 157 T N -4.891 109.448 114.554 -0.358 0.000 2.864 157 T HA 0.588 4.937 4.350 -0.002 0.000 0.289 157 T C 0.387 174.911 174.700 -0.293 0.000 1.082 157 T CA -0.557 61.365 62.100 -0.297 0.000 1.009 157 T CB 1.288 70.093 68.868 -0.106 0.000 1.234 157 T HN 0.290 nan 8.240 nan 0.000 0.526 158 W N 0.292 121.593 121.300 0.002 0.000 3.400 158 W HA 0.242 4.901 4.660 -0.001 0.000 0.347 158 W C 0.877 177.458 176.519 0.104 0.000 1.218 158 W CA -0.583 56.798 57.345 0.061 0.000 1.837 158 W CB 0.039 29.516 29.460 0.028 0.000 1.067 158 W HN 0.735 nan 8.180 nan 0.000 0.701 159 D N 0.983 121.517 120.400 0.223 0.000 2.172 159 D HA -0.236 4.403 4.640 -0.002 0.000 0.196 159 D C 2.225 178.594 176.300 0.116 0.000 0.999 159 D CA 1.831 55.914 54.000 0.140 0.000 0.856 159 D CB -0.557 40.282 40.800 0.066 0.000 0.934 159 D HN 0.187 nan 8.370 nan 0.000 0.453 160 A N -0.805 122.082 122.820 0.111 0.000 2.172 160 A HA -0.127 4.192 4.320 -0.002 0.000 0.216 160 A C 1.309 178.781 177.584 -0.187 0.000 1.154 160 A CA 0.786 52.792 52.037 -0.051 0.000 0.701 160 A CB -0.505 18.428 19.000 -0.111 0.000 0.789 160 A HN 0.292 nan 8.150 nan 0.000 0.465 161 Y N -0.441 119.928 120.300 0.116 0.000 2.444 161 Y HA 0.242 4.790 4.550 -0.002 0.000 0.249 161 Y C 0.971 176.893 175.900 0.037 0.000 1.134 161 Y CA 0.019 58.169 58.100 0.084 0.000 1.261 161 Y CB 0.394 38.926 38.460 0.119 0.000 1.143 161 Y HN 0.129 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.489 120.400 0.148 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.337 56.287 0.083 0.000 0.838 162 K CB 0.000 32.554 32.500 0.089 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543