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 1lyh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVIGK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.732 176.300 -0.946 0.000 1.140 1 M CA 0.000 54.753 55.300 -0.911 0.000 0.988 1 M CB 0.000 31.717 32.600 -1.471 0.000 1.302 2 N N 2.312 120.565 118.700 -0.745 0.000 2.853 2 N HA 0.526 5.265 4.740 -0.001 0.000 0.258 2 N C 0.000 175.338 175.510 -0.286 0.000 1.444 2 N CA -0.765 52.067 53.050 -0.362 0.000 0.837 2 N CB 0.425 38.863 38.487 -0.081 0.000 1.489 2 N HN 0.609 nan 8.380 nan 0.000 0.529 3 I N -0.310 120.217 120.570 -0.072 0.000 2.194 3 I HA -0.092 4.077 4.170 -0.001 0.000 0.246 3 I C 1.147 177.120 176.117 -0.239 0.000 1.093 3 I CA 1.548 62.758 61.300 -0.149 0.000 1.355 3 I CB -0.463 37.419 38.000 -0.195 0.000 1.046 3 I HN 0.615 nan 8.210 nan 0.000 0.413 4 F N 0.883 120.747 119.950 -0.143 0.000 2.113 4 F HA -0.158 4.368 4.527 -0.001 0.000 0.297 4 F C 2.526 178.353 175.800 0.044 0.000 1.103 4 F CA 1.861 59.812 58.000 -0.081 0.000 1.248 4 F CB -0.702 38.219 39.000 -0.131 0.000 0.999 4 F HN 0.105 nan 8.300 nan 0.000 0.475 5 E N -0.278 119.979 120.200 0.096 0.000 2.150 5 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 5 E C 2.181 178.718 176.600 -0.105 0.000 0.985 5 E CA 0.995 57.386 56.400 -0.015 0.000 0.814 5 E CB -0.217 29.399 29.700 -0.139 0.000 0.752 5 E HN 0.430 nan 8.360 nan 0.000 0.466 6 M N 0.608 120.070 119.600 -0.231 0.000 2.077 6 M HA -0.159 4.320 4.480 -0.001 0.000 0.261 6 M C 2.099 178.305 176.300 -0.156 0.000 1.070 6 M CA 1.460 56.533 55.300 -0.379 0.000 1.125 6 M CB 0.025 32.364 32.600 -0.436 0.000 1.339 6 M HN 0.125 nan 8.290 nan 0.000 0.409 7 L N -0.141 121.023 121.223 -0.100 0.000 2.131 7 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 7 L C 2.615 179.449 176.870 -0.060 0.000 1.092 7 L CA 1.207 55.994 54.840 -0.088 0.000 0.759 7 L CB -0.592 41.341 42.059 -0.210 0.000 0.903 7 L HN 0.351 nan 8.230 nan 0.000 0.435 8 R N 0.754 121.253 120.500 -0.003 0.000 2.096 8 R HA -0.148 4.191 4.340 -0.001 0.000 0.235 8 R C 2.038 178.319 176.300 -0.031 0.000 1.127 8 R CA 1.589 57.641 56.100 -0.081 0.000 0.968 8 R CB -0.422 29.875 30.300 -0.006 0.000 0.861 8 R HN 0.279 nan 8.270 nan 0.000 0.440 9 I N 0.436 121.023 120.570 0.028 0.000 2.286 9 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 9 I C 1.423 177.597 176.117 0.095 0.000 1.104 9 I CA 1.389 62.738 61.300 0.081 0.000 1.397 9 I CB -0.258 37.852 38.000 0.183 0.000 1.072 9 I HN 0.205 nan 8.210 nan 0.000 0.417 10 D N 0.420 120.897 120.400 0.128 0.000 2.144 10 D HA -0.129 4.510 4.640 -0.001 0.000 0.200 10 D C 2.058 178.413 176.300 0.092 0.000 0.978 10 D CA 1.104 55.185 54.000 0.135 0.000 0.833 10 D CB -0.009 40.906 40.800 0.192 0.000 0.961 10 D HN 0.335 nan 8.370 nan 0.000 0.470 11 E N -0.131 120.101 120.200 0.053 0.000 2.340 11 E HA 0.229 4.578 4.350 -0.001 0.000 0.198 11 E C 1.370 177.980 176.600 0.017 0.000 0.961 11 E CA 0.487 56.932 56.400 0.074 0.000 0.905 11 E CB 0.824 30.571 29.700 0.078 0.000 0.884 11 E HN 0.183 nan 8.360 nan 0.000 0.491 12 G N 1.654 110.431 108.800 -0.039 0.000 2.750 12 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.228 12 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.228 12 G C -0.919 173.922 174.900 -0.099 0.000 1.367 12 G CA -0.094 44.962 45.100 -0.073 0.000 0.871 12 G HN 0.189 nan 8.290 nan 0.000 0.560 13 L N -0.250 120.910 121.223 -0.104 0.000 2.438 13 L HA 0.887 5.226 4.340 -0.001 0.000 0.270 13 L C -0.192 176.622 176.870 -0.093 0.000 0.972 13 L CA -0.679 54.111 54.840 -0.083 0.000 0.831 13 L CB 1.854 43.871 42.059 -0.070 0.000 1.273 13 L HN 0.829 nan 8.230 nan 0.000 0.405 14 R N 5.474 125.940 120.500 -0.055 0.000 2.538 14 R HA 0.481 4.820 4.340 -0.001 0.000 0.292 14 R C -0.213 176.126 176.300 0.065 0.000 1.008 14 R CA -0.678 55.387 56.100 -0.059 0.000 0.896 14 R CB 1.871 32.016 30.300 -0.258 0.000 1.187 14 R HN 0.723 nan 8.270 nan 0.000 0.440 15 L N 1.485 122.736 121.223 0.047 0.000 2.607 15 L HA 0.205 4.544 4.340 -0.001 0.000 0.228 15 L C 0.360 177.279 176.870 0.082 0.000 1.123 15 L CA 0.311 55.188 54.840 0.062 0.000 0.890 15 L CB -0.102 41.977 42.059 0.033 0.000 1.103 15 L HN 0.340 nan 8.230 nan 0.000 0.468 16 K N 0.614 121.083 120.400 0.114 0.000 2.375 16 K HA 0.460 4.780 4.320 -0.001 0.000 0.249 16 K C -0.361 176.361 176.600 0.204 0.000 0.942 16 K CA -0.588 55.771 56.287 0.119 0.000 0.806 16 K CB 1.564 34.117 32.500 0.087 0.000 1.227 16 K HN -0.118 nan 8.250 nan 0.000 0.430 17 I N 4.968 125.629 120.570 0.153 0.000 2.845 17 I HA -0.020 4.149 4.170 -0.001 0.000 0.296 17 I C -0.182 176.096 176.117 0.270 0.000 1.216 17 I CA 0.536 61.933 61.300 0.161 0.000 1.438 17 I CB -0.214 37.815 38.000 0.049 0.000 1.342 17 I HN 0.646 nan 8.210 nan 0.000 0.577 18 Y N 4.487 124.890 120.300 0.171 0.000 2.677 18 Y HA 0.646 5.195 4.550 -0.001 0.000 0.334 18 Y C -1.141 174.863 175.900 0.173 0.000 1.154 18 Y CA -1.635 56.557 58.100 0.154 0.000 1.070 18 Y CB 0.955 39.469 38.460 0.090 0.000 1.294 18 Y HN 0.256 nan 8.280 nan 0.000 0.475 19 K N 2.189 122.682 120.400 0.154 0.000 2.185 19 K HA 0.217 4.536 4.320 -0.001 0.000 0.269 19 K C -0.897 175.733 176.600 0.050 0.000 0.987 19 K CA -0.809 55.448 56.287 -0.049 0.000 0.865 19 K CB 1.201 33.643 32.500 -0.097 0.000 1.090 19 K HN 0.870 nan 8.250 nan 0.000 0.450 20 D N 0.668 121.026 120.400 -0.071 0.000 2.398 20 D HA -0.085 4.555 4.640 -0.001 0.000 0.264 20 D C 1.222 177.537 176.300 0.025 0.000 1.263 20 D CA -0.113 53.927 54.000 0.066 0.000 1.037 20 D CB 0.003 40.839 40.800 0.060 0.000 1.101 20 D HN 0.558 nan 8.370 nan 0.000 0.551 21 T N -2.976 111.606 114.554 0.047 0.000 2.881 21 T HA -0.142 4.207 4.350 -0.001 0.000 0.270 21 T C 1.077 175.732 174.700 -0.075 0.000 1.068 21 T CA 0.967 63.070 62.100 0.005 0.000 1.131 21 T CB -0.257 68.632 68.868 0.035 0.000 0.871 21 T HN 0.399 nan 8.240 nan 0.000 0.479 22 E N 0.785 120.892 120.200 -0.155 0.000 2.479 22 E HA 0.249 4.598 4.350 -0.001 0.000 0.193 22 E C 1.589 177.827 176.600 -0.603 0.000 1.049 22 E CA 0.570 56.763 56.400 -0.344 0.000 0.870 22 E CB 0.229 29.699 29.700 -0.383 0.000 0.944 22 E HN 0.752 nan 8.360 nan 0.000 0.492 23 G N 1.163 109.691 108.800 -0.454 0.000 2.141 23 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.231 23 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.231 23 G C -0.287 174.319 174.900 -0.490 0.000 0.984 23 G CA -0.126 44.718 45.100 -0.427 0.000 0.660 23 G HN 0.133 nan 8.290 nan 0.000 0.525 24 Y N -0.383 119.794 120.300 -0.205 0.000 2.320 24 Y HA 0.634 5.183 4.550 -0.001 0.000 0.324 24 Y C 0.714 176.441 175.900 -0.289 0.000 1.190 24 Y CA -1.881 56.066 58.100 -0.255 0.000 1.215 24 Y CB 0.460 38.838 38.460 -0.137 0.000 1.221 24 Y HN 0.143 nan 8.280 nan 0.000 0.486 25 Y N 1.498 121.846 120.300 0.081 0.000 2.650 25 Y HA 0.215 4.764 4.550 -0.001 0.000 0.331 25 Y C 0.598 176.414 175.900 -0.141 0.000 1.165 25 Y CA 0.064 58.132 58.100 -0.053 0.000 1.473 25 Y CB -0.059 38.392 38.460 -0.015 0.000 1.224 25 Y HN 0.530 nan 8.280 nan 0.000 0.533 26 T N 4.728 119.180 114.554 -0.170 0.000 2.883 26 T HA 0.729 5.079 4.350 -0.001 0.000 0.296 26 T C -1.125 173.400 174.700 -0.291 0.000 1.117 26 T CA -0.729 61.172 62.100 -0.331 0.000 1.006 26 T CB 2.095 70.569 68.868 -0.656 0.000 1.191 26 T HN 0.501 nan 8.240 nan 0.000 0.508 27 I N -0.469 120.106 120.570 0.009 0.000 3.093 27 I HA 0.563 4.732 4.170 -0.001 0.000 0.308 27 I C 0.665 176.971 176.117 0.316 0.000 1.303 27 I CA 0.226 61.661 61.300 0.225 0.000 0.975 27 I CB 1.612 39.710 38.000 0.163 0.000 1.286 27 I HN 0.881 nan 8.210 nan 0.000 0.459 28 G N 4.732 113.701 108.800 0.281 0.000 2.591 28 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.298 28 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.298 28 G C -0.022 174.972 174.900 0.155 0.000 1.195 28 G CA 0.488 45.693 45.100 0.174 0.000 0.989 28 G HN 0.701 nan 8.290 nan 0.000 0.551 29 I N 2.749 123.370 120.570 0.085 0.000 2.373 29 I HA 0.485 4.654 4.170 -0.001 0.000 0.287 29 I C 1.391 177.629 176.117 0.202 0.000 1.124 29 I CA 0.900 62.167 61.300 -0.055 0.000 1.273 29 I CB 0.257 37.882 38.000 -0.626 0.000 1.578 29 I HN 1.750 nan 8.210 nan 0.000 0.572 30 G N 2.379 111.368 108.800 0.316 0.000 2.176 30 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.252 30 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.252 30 G C 0.203 175.255 174.900 0.255 0.000 1.024 30 G CA -0.028 45.293 45.100 0.368 0.000 0.755 30 G HN 0.714 nan 8.290 nan 0.000 0.507 31 H N -0.168 118.994 119.070 0.153 0.000 3.067 31 H HA 0.507 5.062 4.556 -0.001 0.000 0.265 31 H C 0.830 176.154 175.328 -0.007 0.000 1.234 31 H CA -0.721 55.362 56.048 0.058 0.000 1.452 31 H CB 0.185 30.004 29.762 0.094 0.000 1.527 31 H HN 0.414 nan 8.280 nan 0.000 0.486 32 L N 5.305 126.283 121.223 -0.408 0.000 2.540 32 L HA -0.004 4.335 4.340 -0.001 0.000 0.276 32 L C -0.117 176.556 176.870 -0.328 0.000 1.212 32 L CA 0.587 55.248 54.840 -0.299 0.000 0.893 32 L CB 0.272 42.181 42.059 -0.249 0.000 1.138 32 L HN 0.847 nan 8.230 nan 0.000 0.491 33 L N 3.014 124.169 121.223 -0.114 0.000 2.269 33 L HA 0.259 4.598 4.340 -0.001 0.000 0.200 33 L C 0.875 177.720 176.870 -0.042 0.000 1.069 33 L CA 0.741 55.564 54.840 -0.028 0.000 0.804 33 L CB -0.049 42.045 42.059 0.060 0.000 0.987 33 L HN 0.794 nan 8.230 nan 0.000 0.468 34 T N -1.827 112.713 114.554 -0.023 0.000 2.840 34 T HA 0.243 4.592 4.350 -0.001 0.000 0.317 34 T C -0.361 174.269 174.700 -0.117 0.000 1.401 34 T CA -0.623 61.449 62.100 -0.048 0.000 1.028 34 T CB 1.729 70.615 68.868 0.030 0.000 1.317 34 T HN -0.020 nan 8.240 nan 0.000 0.495 35 K N 1.035 121.293 120.400 -0.237 0.000 2.374 35 K HA 0.206 4.526 4.320 -0.001 0.000 0.196 35 K C 0.910 177.479 176.600 -0.052 0.000 1.023 35 K CA -0.090 55.931 56.287 -0.444 0.000 1.103 35 K CB 0.412 32.504 32.500 -0.680 0.000 0.848 35 K HN 0.512 nan 8.250 nan 0.000 0.528 36 S N 1.543 117.261 115.700 0.030 0.000 2.576 36 S HA 0.126 4.595 4.470 -0.001 0.000 0.276 36 S C -1.837 172.882 174.600 0.198 0.000 1.339 36 S CA -1.274 56.983 58.200 0.096 0.000 1.039 36 S CB 0.835 64.076 63.200 0.069 0.000 0.902 36 S HN -0.112 nan 8.310 nan 0.000 0.516 37 P HA 0.090 nan 4.420 nan 0.000 0.233 37 P C 0.187 177.678 177.300 0.319 0.000 1.167 37 P CA 0.321 63.538 63.100 0.195 0.000 0.770 37 P CB -0.017 31.749 31.700 0.110 0.000 0.837 38 S N 0.253 116.090 115.700 0.228 0.000 2.474 38 S HA 0.145 4.614 4.470 -0.001 0.000 0.276 38 S C 1.098 175.706 174.600 0.012 0.000 1.227 38 S CA -0.661 57.620 58.200 0.135 0.000 1.050 38 S CB -0.060 63.175 63.200 0.059 0.000 0.939 38 S HN -0.110 nan 8.310 nan 0.000 0.490 39 L N 6.084 127.237 121.223 -0.118 0.000 2.191 39 L HA -0.005 4.334 4.340 -0.001 0.000 0.212 39 L C 1.799 178.498 176.870 -0.285 0.000 1.103 39 L CA 1.778 56.334 54.840 -0.474 0.000 0.769 39 L CB -0.508 41.359 42.059 -0.320 0.000 0.908 39 L HN 0.659 nan 8.230 nan 0.000 0.438 40 N N -0.034 118.586 118.700 -0.133 0.000 2.250 40 N HA -0.033 4.706 4.740 -0.001 0.000 0.181 40 N C 1.831 177.297 175.510 -0.073 0.000 1.017 40 N CA 1.263 54.260 53.050 -0.088 0.000 0.866 40 N CB -0.241 38.220 38.487 -0.045 0.000 0.985 40 N HN 0.492 nan 8.380 nan 0.000 0.429 41 A N 1.082 123.870 122.820 -0.054 0.000 1.972 41 A HA 0.050 4.369 4.320 -0.001 0.000 0.219 41 A C 2.334 179.890 177.584 -0.047 0.000 1.169 41 A CA 1.677 53.697 52.037 -0.029 0.000 0.635 41 A CB -0.503 18.500 19.000 0.005 0.000 0.810 41 A HN 0.306 nan 8.150 nan 0.000 0.446 42 A N -0.036 122.715 122.820 -0.115 0.000 1.898 42 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 42 A C 2.085 179.605 177.584 -0.107 0.000 1.181 42 A CA 1.669 53.622 52.037 -0.140 0.000 0.620 42 A CB -0.370 18.398 19.000 -0.387 0.000 0.819 42 A HN 0.513 nan 8.150 nan 0.000 0.442 43 K N -0.376 119.948 120.400 -0.126 0.000 2.148 43 K HA -0.072 4.247 4.320 -0.001 0.000 0.204 43 K C 2.375 178.951 176.600 -0.040 0.000 1.050 43 K CA 1.209 57.451 56.287 -0.075 0.000 0.942 43 K CB -0.157 32.298 32.500 -0.074 0.000 0.724 43 K HN 0.425 nan 8.250 nan 0.000 0.446 44 S N 0.880 116.557 115.700 -0.038 0.000 2.355 44 S HA -0.135 4.334 4.470 -0.001 0.000 0.222 44 S C 1.796 176.392 174.600 -0.008 0.000 1.031 44 S CA 1.096 59.284 58.200 -0.020 0.000 0.993 44 S CB -0.038 63.150 63.200 -0.019 0.000 0.859 44 S HN 0.194 nan 8.310 nan 0.000 0.453 45 E N 0.973 121.170 120.200 -0.005 0.000 2.058 45 E HA -0.143 4.206 4.350 -0.001 0.000 0.194 45 E C 2.120 178.736 176.600 0.028 0.000 0.997 45 E CA 0.959 57.367 56.400 0.015 0.000 0.801 45 E CB -0.737 28.975 29.700 0.020 0.000 0.746 45 E HN 0.441 nan 8.360 nan 0.000 0.450 46 L N 2.062 123.297 121.223 0.021 0.000 1.990 46 L HA -0.217 4.122 4.340 -0.001 0.000 0.213 46 L C 1.621 178.497 176.870 0.011 0.000 1.072 46 L CA 2.044 56.899 54.840 0.025 0.000 0.755 46 L CB -0.578 41.489 42.059 0.014 0.000 0.889 46 L HN -0.051 nan 8.230 nan 0.000 0.432 47 D N -0.641 119.760 120.400 0.002 0.000 2.144 47 D HA -0.209 4.430 4.640 -0.001 0.000 0.200 47 D C 2.150 178.451 176.300 0.002 0.000 0.978 47 D CA 1.316 55.316 54.000 -0.000 0.000 0.833 47 D CB -0.071 40.726 40.800 -0.004 0.000 0.961 47 D HN 0.424 nan 8.370 nan 0.000 0.470 48 K N 0.756 121.159 120.400 0.005 0.000 2.057 48 K HA -0.094 4.225 4.320 -0.001 0.000 0.207 48 K C 1.966 178.571 176.600 0.010 0.000 1.049 48 K CA 1.365 57.657 56.287 0.008 0.000 0.931 48 K CB -0.034 32.472 32.500 0.011 0.000 0.714 48 K HN 0.018 nan 8.250 nan 0.000 0.440 49 A N 0.896 123.725 122.820 0.015 0.000 1.930 49 A HA -0.081 4.239 4.320 -0.001 0.000 0.217 49 A C 1.942 179.515 177.584 -0.018 0.000 1.175 49 A CA 1.195 53.235 52.037 0.004 0.000 0.627 49 A CB -0.297 18.707 19.000 0.008 0.000 0.815 49 A HN 0.320 nan 8.150 nan 0.000 0.443 50 I N -1.528 119.033 120.570 -0.014 0.000 3.228 50 I HA 0.118 4.287 4.170 -0.001 0.000 0.279 50 I C 1.750 177.863 176.117 -0.006 0.000 1.221 50 I CA 1.297 62.589 61.300 -0.014 0.000 1.458 50 I CB -1.321 36.673 38.000 -0.010 0.000 1.105 50 I HN 0.511 nan 8.210 nan 0.000 0.445 51 G N 2.958 111.756 108.800 -0.003 0.000 2.149 51 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.235 51 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.235 51 G C 0.346 175.245 174.900 -0.001 0.000 1.018 51 G CA 0.511 45.610 45.100 -0.001 0.000 0.728 51 G HN 0.617 nan 8.290 nan 0.000 0.508 52 R N -2.054 118.445 120.500 -0.001 0.000 2.712 52 R HA 0.487 4.826 4.340 -0.001 0.000 0.272 52 R C -1.074 175.225 176.300 -0.001 0.000 1.032 52 R CA -0.885 55.214 56.100 -0.001 0.000 0.874 52 R CB 0.196 30.495 30.300 -0.000 0.000 1.256 52 R HN 0.022 nan 8.270 nan 0.000 0.468 53 N N 0.574 119.273 118.700 -0.002 0.000 2.402 53 N HA 0.047 4.786 4.740 -0.001 0.000 0.259 53 N C 0.528 176.037 175.510 -0.002 0.000 1.167 53 N CA 0.313 53.361 53.050 -0.003 0.000 0.949 53 N CB 1.231 39.716 38.487 -0.003 0.000 1.212 53 N HN 0.669 nan 8.380 nan 0.000 0.493 54 T N -0.148 114.404 114.554 -0.002 0.000 3.037 54 T HA 0.073 4.422 4.350 -0.001 0.000 0.251 54 T C 0.831 175.531 174.700 -0.000 0.000 1.079 54 T CA -0.194 61.906 62.100 0.000 0.000 1.067 54 T CB -0.038 68.832 68.868 0.003 0.000 0.948 54 T HN 0.477 nan 8.240 nan 0.000 0.496 55 N N 1.166 119.863 118.700 -0.005 0.000 2.725 55 N HA -0.175 4.564 4.740 -0.001 0.000 0.249 55 N C 1.019 176.526 175.510 -0.005 0.000 1.103 55 N CA 1.366 54.412 53.050 -0.007 0.000 0.707 55 N CB -1.615 36.870 38.487 -0.003 0.000 1.043 55 N HN 1.085 nan 8.380 nan 0.000 0.553 56 G N -3.069 105.726 108.800 -0.007 0.000 2.184 56 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.264 56 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.264 56 G C -0.034 174.879 174.900 0.021 0.000 0.975 56 G CA 0.549 45.648 45.100 -0.002 0.000 0.642 56 G HN 0.781 nan 8.290 nan 0.000 0.536 57 V N 1.656 121.582 119.914 0.020 0.000 2.656 57 V HA 0.789 4.908 4.120 -0.001 0.000 0.307 57 V C 0.446 176.556 176.094 0.025 0.000 1.051 57 V CA -0.386 61.931 62.300 0.029 0.000 0.893 57 V CB 1.921 33.758 31.823 0.024 0.000 0.999 57 V HN 0.710 nan 8.190 nan 0.000 0.426 58 I N 0.982 121.571 120.570 0.032 0.000 3.206 58 I HA 1.037 5.206 4.170 -0.001 0.000 0.313 58 I C 0.325 176.457 176.117 0.025 0.000 1.103 58 I CA -0.798 60.517 61.300 0.026 0.000 0.985 58 I CB 2.286 40.303 38.000 0.028 0.000 1.240 58 I HN 0.641 nan 8.210 nan 0.000 0.464 59 G N 0.815 109.627 108.800 0.020 0.000 2.521 59 G HA2 0.302 4.261 3.960 -0.001 0.000 0.323 59 G HA3 0.302 4.261 3.960 -0.001 0.000 0.323 59 G C 0.126 175.039 174.900 0.021 0.000 1.211 59 G CA -0.709 44.401 45.100 0.017 0.000 0.979 59 G HN 0.901 nan 8.290 nan 0.000 0.490 60 K N -0.388 120.023 120.400 0.018 0.000 2.044 60 K HA -0.183 4.136 4.320 -0.001 0.000 0.210 60 K C 2.189 178.807 176.600 0.030 0.000 1.049 60 K CA 2.250 58.549 56.287 0.021 0.000 0.927 60 K CB -0.099 32.409 32.500 0.014 0.000 0.713 60 K HN 0.637 nan 8.250 nan 0.000 0.443 61 D N 0.404 120.818 120.400 0.024 0.000 2.123 61 D HA -0.232 4.408 4.640 -0.001 0.000 0.196 61 D C 1.486 177.805 176.300 0.032 0.000 0.992 61 D CA 1.527 55.541 54.000 0.024 0.000 0.833 61 D CB -0.568 40.240 40.800 0.013 0.000 0.954 61 D HN 0.439 nan 8.370 nan 0.000 0.455 62 E N 0.565 120.781 120.200 0.026 0.000 2.072 62 E HA -0.033 4.316 4.350 -0.001 0.000 0.191 62 E C 2.288 178.908 176.600 0.032 0.000 0.985 62 E CA 1.027 57.440 56.400 0.021 0.000 0.801 62 E CB -0.132 29.576 29.700 0.013 0.000 0.750 62 E HN 0.394 nan 8.360 nan 0.000 0.452 63 A N 1.318 124.165 122.820 0.046 0.000 1.902 63 A HA -0.239 4.080 4.320 -0.001 0.000 0.217 63 A C 1.897 179.557 177.584 0.126 0.000 1.181 63 A CA 1.514 53.592 52.037 0.068 0.000 0.623 63 A CB -0.386 18.647 19.000 0.055 0.000 0.818 63 A HN 0.150 nan 8.150 nan 0.000 0.443 64 E N -0.692 119.585 120.200 0.129 0.000 2.150 64 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 64 E C 2.037 178.759 176.600 0.202 0.000 0.985 64 E CA 1.204 57.731 56.400 0.212 0.000 0.814 64 E CB -0.059 29.727 29.700 0.143 0.000 0.752 64 E HN 0.669 nan 8.360 nan 0.000 0.466 65 K N 0.934 121.404 120.400 0.116 0.000 2.057 65 K HA -0.117 4.202 4.320 -0.001 0.000 0.206 65 K C 2.027 178.689 176.600 0.103 0.000 1.050 65 K CA 0.821 57.159 56.287 0.085 0.000 0.935 65 K CB 0.005 32.529 32.500 0.040 0.000 0.715 65 K HN 0.063 nan 8.250 nan 0.000 0.439 66 L N 0.228 121.499 121.223 0.080 0.000 2.042 66 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 66 L C 2.437 179.452 176.870 0.240 0.000 1.076 66 L CA 1.031 55.886 54.840 0.024 0.000 0.749 66 L CB -0.509 41.435 42.059 -0.191 0.000 0.893 66 L HN 0.234 nan 8.230 nan 0.000 0.432 67 F N 1.431 121.472 119.950 0.152 0.000 2.102 67 F HA -0.195 4.331 4.527 -0.001 0.000 0.298 67 F C 2.452 178.435 175.800 0.305 0.000 1.105 67 F CA 1.387 59.547 58.000 0.267 0.000 1.239 67 F CB -0.580 38.565 39.000 0.243 0.000 0.991 67 F HN 0.110 nan 8.300 nan 0.000 0.474 68 N N 0.603 119.444 118.700 0.235 0.000 2.069 68 N HA -0.216 4.523 4.740 -0.001 0.000 0.191 68 N C 1.854 177.445 175.510 0.134 0.000 1.031 68 N CA 1.749 54.896 53.050 0.163 0.000 0.852 68 N CB -0.614 37.928 38.487 0.092 0.000 1.018 68 N HN 0.520 nan 8.380 nan 0.000 0.423 69 Q N 0.296 120.175 119.800 0.132 0.000 2.084 69 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 69 Q C 1.135 177.209 176.000 0.124 0.000 0.978 69 Q CA 1.144 57.010 55.803 0.105 0.000 0.844 69 Q CB -0.029 28.762 28.738 0.087 0.000 0.898 69 Q HN 0.346 nan 8.270 nan 0.000 0.426 70 D N -0.097 120.425 120.400 0.204 0.000 2.144 70 D HA -0.109 4.531 4.640 -0.001 0.000 0.200 70 D C 1.966 178.402 176.300 0.227 0.000 0.978 70 D CA 0.835 54.975 54.000 0.233 0.000 0.833 70 D CB -0.098 40.920 40.800 0.362 0.000 0.961 70 D HN 0.044 nan 8.370 nan 0.000 0.470 71 V N 0.942 120.941 119.914 0.141 0.000 2.307 71 V HA -0.223 3.897 4.120 -0.001 0.000 0.245 71 V C 2.113 178.187 176.094 -0.032 0.000 1.045 71 V CA 1.766 64.031 62.300 -0.058 0.000 1.024 71 V CB -0.455 31.014 31.823 -0.590 0.000 0.651 71 V HN 0.084 nan 8.190 nan 0.000 0.449 72 D N 0.387 120.792 120.400 0.008 0.000 2.104 72 D HA -0.182 4.457 4.640 -0.001 0.000 0.194 72 D C 2.122 178.425 176.300 0.006 0.000 0.994 72 D CA 1.711 55.722 54.000 0.018 0.000 0.830 72 D CB -0.179 40.648 40.800 0.044 0.000 0.959 72 D HN 0.366 nan 8.370 nan 0.000 0.452 73 A N 0.328 123.161 122.820 0.022 0.000 1.933 73 A HA 0.032 4.351 4.320 -0.001 0.000 0.218 73 A C 2.346 179.924 177.584 -0.010 0.000 1.175 73 A CA 2.224 54.264 52.037 0.006 0.000 0.628 73 A CB -1.048 17.961 19.000 0.014 0.000 0.814 73 A HN 0.332 nan 8.150 nan 0.000 0.444 74 A N -0.386 122.442 122.820 0.013 0.000 1.858 74 A HA -0.029 4.290 4.320 -0.001 0.000 0.216 74 A C 2.238 179.794 177.584 -0.047 0.000 1.190 74 A CA 1.910 53.954 52.037 0.012 0.000 0.617 74 A CB -1.146 17.915 19.000 0.102 0.000 0.827 74 A HN 0.431 nan 8.150 nan 0.000 0.443 75 V N 0.043 119.917 119.914 -0.067 0.000 2.252 75 V HA -0.332 3.787 4.120 -0.001 0.000 0.249 75 V C 2.650 178.639 176.094 -0.175 0.000 1.056 75 V CA 2.475 64.686 62.300 -0.148 0.000 1.022 75 V CB -0.910 30.846 31.823 -0.111 0.000 0.641 75 V HN 0.529 nan 8.190 nan 0.000 0.445 76 R N -0.015 120.425 120.500 -0.101 0.000 2.105 76 R HA -0.130 4.209 4.340 -0.001 0.000 0.239 76 R C 2.466 178.717 176.300 -0.081 0.000 1.135 76 R CA 1.493 57.544 56.100 -0.081 0.000 0.967 76 R CB -0.829 29.445 30.300 -0.044 0.000 0.861 76 R HN 0.631 nan 8.270 nan 0.000 0.442 77 G N 0.953 109.709 108.800 -0.072 0.000 2.418 77 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.217 77 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.217 77 G C 1.429 176.280 174.900 -0.082 0.000 1.158 77 G CA 0.562 45.624 45.100 -0.063 0.000 0.771 77 G HN 0.171 nan 8.290 nan 0.000 0.545 78 I N 0.562 121.058 120.570 -0.123 0.000 2.163 78 I HA -0.187 3.982 4.170 -0.001 0.000 0.243 78 I C 2.610 178.629 176.117 -0.163 0.000 1.085 78 I CA 0.924 62.129 61.300 -0.157 0.000 1.347 78 I CB -0.170 37.654 38.000 -0.293 0.000 1.044 78 I HN 0.131 nan 8.210 nan 0.000 0.408 79 L N -0.274 120.830 121.223 -0.199 0.000 2.275 79 L HA -0.123 4.217 4.340 -0.001 0.000 0.215 79 L C 2.391 179.219 176.870 -0.069 0.000 1.119 79 L CA 1.007 55.764 54.840 -0.139 0.000 0.790 79 L CB -0.500 41.477 42.059 -0.137 0.000 0.919 79 L HN 0.154 nan 8.230 nan 0.000 0.443 80 R N -0.509 119.955 120.500 -0.061 0.000 2.300 80 R HA 0.076 4.416 4.340 -0.001 0.000 0.199 80 R C 0.611 176.894 176.300 -0.027 0.000 0.920 80 R CA -0.149 55.930 56.100 -0.036 0.000 1.046 80 R CB 0.108 30.388 30.300 -0.034 0.000 0.984 80 R HN 0.245 nan 8.270 nan 0.000 0.493 81 N N 0.562 119.243 118.700 -0.032 0.000 2.444 81 N HA 0.072 4.811 4.740 -0.001 0.000 0.271 81 N C 0.400 175.907 175.510 -0.006 0.000 1.069 81 N CA 0.104 53.143 53.050 -0.019 0.000 0.965 81 N CB 1.764 40.238 38.487 -0.021 0.000 1.092 81 N HN 0.021 nan 8.380 nan 0.000 0.476 82 A N 4.175 126.995 122.820 -0.001 0.000 2.067 82 A HA -0.100 4.219 4.320 -0.001 0.000 0.219 82 A C 1.866 179.456 177.584 0.011 0.000 1.158 82 A CA 1.351 53.391 52.037 0.005 0.000 0.661 82 A CB 0.033 19.035 19.000 0.004 0.000 0.801 82 A HN 0.711 nan 8.150 nan 0.000 0.452 83 K N -0.727 119.680 120.400 0.012 0.000 2.211 83 K HA 0.295 4.615 4.320 -0.001 0.000 0.201 83 K C 1.609 178.225 176.600 0.027 0.000 1.052 83 K CA 0.471 56.769 56.287 0.018 0.000 0.973 83 K CB -0.059 32.451 32.500 0.018 0.000 0.766 83 K HN 0.447 nan 8.250 nan 0.000 0.466 84 L N 0.283 121.521 121.223 0.025 0.000 2.168 84 L HA 0.037 4.376 4.340 -0.001 0.000 0.203 84 L C 2.330 179.245 176.870 0.074 0.000 1.078 84 L CA 0.722 55.587 54.840 0.041 0.000 0.780 84 L CB -0.280 41.789 42.059 0.017 0.000 0.939 84 L HN 0.086 nan 8.230 nan 0.000 0.451 85 K N 0.710 121.139 120.400 0.048 0.000 2.044 85 K HA -0.194 4.125 4.320 -0.001 0.000 0.210 85 K C -0.549 176.123 176.600 0.121 0.000 1.049 85 K CA 1.850 58.180 56.287 0.073 0.000 0.927 85 K CB -0.776 31.742 32.500 0.030 0.000 0.713 85 K HN 0.177 nan 8.250 nan 0.000 0.443 86 P HA -0.110 nan 4.420 nan 0.000 0.217 86 P C 1.469 178.822 177.300 0.087 0.000 1.150 86 P CA 0.951 64.095 63.100 0.073 0.000 0.832 86 P CB 0.000 31.727 31.700 0.044 0.000 0.787 87 V N -1.000 118.973 119.914 0.098 0.000 2.261 87 V HA -0.269 3.850 4.120 -0.001 0.000 0.246 87 V C 2.450 178.631 176.094 0.145 0.000 1.047 87 V CA 1.793 64.156 62.300 0.105 0.000 1.015 87 V CB -1.589 30.290 31.823 0.092 0.000 0.642 87 V HN -0.007 nan 8.190 nan 0.000 0.446 88 Y N 1.471 121.804 120.300 0.055 0.000 2.128 88 Y HA -0.281 4.268 4.550 -0.003 0.000 0.284 88 Y C 2.431 178.363 175.900 0.054 0.000 1.154 88 Y CA 2.161 60.297 58.100 0.059 0.000 1.149 88 Y CB -0.359 38.125 38.460 0.040 0.000 0.976 88 Y HN 0.303 nan 8.280 nan 0.000 0.505 89 D N -0.770 119.742 120.400 0.188 0.000 2.182 89 D HA -0.174 4.466 4.640 -0.001 0.000 0.201 89 D C 2.373 178.689 176.300 0.026 0.000 0.986 89 D CA 1.678 55.737 54.000 0.098 0.000 0.847 89 D CB -0.456 40.410 40.800 0.109 0.000 0.942 89 D HN 0.503 nan 8.370 nan 0.000 0.467 90 S N -0.639 115.085 115.700 0.040 0.000 2.489 90 S HA 0.013 4.483 4.470 -0.001 0.000 0.228 90 S C 1.066 175.696 174.600 0.050 0.000 0.995 90 S CA -0.069 58.156 58.200 0.042 0.000 0.934 90 S CB -0.106 63.126 63.200 0.053 0.000 0.771 90 S HN 0.093 nan 8.310 nan 0.000 0.522 91 L N 2.850 124.076 121.223 0.005 0.000 2.421 91 L HA 0.370 4.710 4.340 -0.001 0.000 0.263 91 L C 0.646 177.472 176.870 -0.074 0.000 1.122 91 L CA -0.930 53.918 54.840 0.012 0.000 0.804 91 L CB 0.527 42.569 42.059 -0.027 0.000 1.150 91 L HN 0.383 nan 8.230 nan 0.000 0.457 92 D N 0.928 121.286 120.400 -0.070 0.000 2.398 92 D HA 0.075 4.714 4.640 -0.001 0.000 0.247 92 D C 0.756 176.954 176.300 -0.171 0.000 1.227 92 D CA -0.118 53.816 54.000 -0.110 0.000 0.980 92 D CB 1.298 42.029 40.800 -0.115 0.000 1.106 92 D HN 0.565 nan 8.370 nan 0.000 0.493 93 A N 0.457 123.192 122.820 -0.141 0.000 1.933 93 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 93 A C 2.383 179.858 177.584 -0.181 0.000 1.175 93 A CA 1.497 53.460 52.037 -0.125 0.000 0.628 93 A CB -0.867 18.110 19.000 -0.038 0.000 0.814 93 A HN 0.432 nan 8.150 nan 0.000 0.444 94 V N -0.051 119.681 119.914 -0.303 0.000 2.307 94 V HA -0.248 3.871 4.120 -0.001 0.000 0.245 94 V C 2.590 178.343 176.094 -0.568 0.000 1.045 94 V CA 2.169 64.109 62.300 -0.600 0.000 1.024 94 V CB -0.834 30.503 31.823 -0.809 0.000 0.651 94 V HN 0.528 nan 8.190 nan 0.000 0.449 95 R N -0.148 120.088 120.500 -0.439 0.000 2.120 95 R HA -0.125 4.214 4.340 -0.001 0.000 0.234 95 R C 2.506 178.654 176.300 -0.254 0.000 1.123 95 R CA 1.315 57.195 56.100 -0.367 0.000 0.975 95 R CB -0.367 29.803 30.300 -0.216 0.000 0.866 95 R HN 0.497 nan 8.270 nan 0.000 0.446 96 R N 0.424 120.780 120.500 -0.239 0.000 2.091 96 R HA -0.106 4.234 4.340 -0.001 0.000 0.238 96 R C 2.365 178.625 176.300 -0.066 0.000 1.136 96 R CA 1.426 57.392 56.100 -0.222 0.000 0.959 96 R CB -0.424 29.597 30.300 -0.465 0.000 0.856 96 R HN 0.213 nan 8.270 nan 0.000 0.437 97 A N 1.341 124.087 122.820 -0.122 0.000 1.940 97 A HA -0.141 4.178 4.320 -0.001 0.000 0.219 97 A C 2.384 179.889 177.584 -0.132 0.000 1.176 97 A CA 1.735 53.739 52.037 -0.055 0.000 0.631 97 A CB -0.619 18.429 19.000 0.080 0.000 0.814 97 A HN 0.410 nan 8.150 nan 0.000 0.446 98 A N -0.797 121.814 122.820 -0.347 0.000 1.933 98 A HA -0.008 4.312 4.320 -0.001 0.000 0.218 98 A C 2.119 179.539 177.584 -0.273 0.000 1.175 98 A CA 1.671 53.388 52.037 -0.534 0.000 0.628 98 A CB -0.507 17.659 19.000 -1.390 0.000 0.814 98 A HN 0.597 nan 8.150 nan 0.000 0.444 99 L N -0.208 120.997 121.223 -0.031 0.000 2.109 99 L HA -0.008 4.332 4.340 -0.001 0.000 0.207 99 L C 2.193 179.140 176.870 0.128 0.000 1.086 99 L CA 1.434 56.422 54.840 0.246 0.000 0.760 99 L CB -0.311 41.955 42.059 0.344 0.000 0.910 99 L HN 0.424 nan 8.230 nan 0.000 0.437 100 I N -0.386 120.249 120.570 0.109 0.000 2.226 100 I HA -0.295 3.874 4.170 -0.001 0.000 0.245 100 I C 2.351 178.512 176.117 0.074 0.000 1.100 100 I CA 1.266 62.615 61.300 0.082 0.000 1.374 100 I CB -0.597 37.436 38.000 0.054 0.000 1.057 100 I HN 0.433 nan 8.210 nan 0.000 0.413 101 N N 1.532 120.255 118.700 0.037 0.000 2.043 101 N HA -0.208 4.531 4.740 -0.001 0.000 0.193 101 N C 1.976 177.563 175.510 0.128 0.000 1.037 101 N CA 1.852 54.942 53.050 0.067 0.000 0.851 101 N CB -0.134 38.386 38.487 0.055 0.000 1.027 101 N HN 0.269 nan 8.380 nan 0.000 0.422 102 M N 0.054 119.685 119.600 0.053 0.000 2.108 102 M HA -0.152 4.327 4.480 -0.001 0.000 0.261 102 M C 2.230 178.492 176.300 -0.064 0.000 1.066 102 M CA 1.238 56.481 55.300 -0.096 0.000 1.107 102 M CB -0.233 32.179 32.600 -0.313 0.000 1.356 102 M HN -0.038 nan 8.290 nan 0.000 0.406 103 V N -0.330 119.584 119.914 -0.001 0.000 2.427 103 V HA -0.248 3.871 4.120 -0.001 0.000 0.248 103 V C 2.087 178.228 176.094 0.078 0.000 1.051 103 V CA 1.679 63.983 62.300 0.008 0.000 1.048 103 V CB -0.794 31.035 31.823 0.010 0.000 0.666 103 V HN 0.381 nan 8.190 nan 0.000 0.456 104 F N 0.705 120.649 119.950 -0.009 0.000 2.171 104 F HA -0.206 4.319 4.527 -0.002 0.000 0.300 104 F C 2.498 178.323 175.800 0.041 0.000 1.090 104 F CA 2.265 60.279 58.000 0.024 0.000 1.293 104 F CB -0.098 38.933 39.000 0.052 0.000 1.013 104 F HN 0.140 nan 8.300 nan 0.000 0.486 105 Q N 0.102 120.074 119.800 0.287 0.000 2.096 105 Q HA -0.132 4.207 4.340 -0.001 0.000 0.197 105 Q C 1.965 178.016 176.000 0.084 0.000 0.964 105 Q CA 1.715 57.651 55.803 0.221 0.000 0.838 105 Q CB -0.047 28.862 28.738 0.284 0.000 0.906 105 Q HN 0.625 nan 8.270 nan 0.000 0.444 106 M N -2.295 117.314 119.600 0.015 0.000 2.313 106 M HA 0.397 4.876 4.480 -0.001 0.000 0.273 106 M C 0.398 176.681 176.300 -0.028 0.000 1.049 106 M CA 0.515 55.809 55.300 -0.011 0.000 1.004 106 M CB 1.320 33.891 32.600 -0.048 0.000 1.461 106 M HN 0.096 nan 8.290 nan 0.000 0.514 107 G N 2.121 110.893 108.800 -0.046 0.000 2.755 107 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.686 107 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.686 107 G C -0.026 174.849 174.900 -0.041 0.000 1.427 107 G CA 0.121 45.190 45.100 -0.051 0.000 0.873 107 G HN 0.612 nan 8.290 nan 0.000 0.580 108 E N -0.316 119.861 120.200 -0.038 0.000 2.085 108 E HA -0.174 4.175 4.350 -0.001 0.000 0.194 108 E C 2.489 179.080 176.600 -0.014 0.000 0.994 108 E CA 2.160 58.542 56.400 -0.029 0.000 0.801 108 E CB -0.218 29.464 29.700 -0.031 0.000 0.743 108 E HN 0.648 nan 8.360 nan 0.000 0.453 109 T N -0.133 114.416 114.554 -0.009 0.000 2.674 109 T HA -0.124 4.225 4.350 -0.001 0.000 0.265 109 T C 1.733 176.454 174.700 0.035 0.000 1.039 109 T CA 1.306 63.411 62.100 0.008 0.000 1.150 109 T CB -0.726 68.144 68.868 0.002 0.000 0.864 109 T HN 0.418 nan 8.240 nan 0.000 0.427 110 G N 1.186 110.010 108.800 0.039 0.000 2.459 110 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.217 110 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.217 110 G C 1.725 176.717 174.900 0.153 0.000 1.183 110 G CA 1.053 46.211 45.100 0.096 0.000 0.776 110 G HN 0.435 nan 8.290 nan 0.000 0.552 111 V N 1.721 121.635 119.914 0.000 0.000 2.295 111 V HA -0.139 3.980 4.120 -0.001 0.000 0.246 111 V C 3.341 179.472 176.094 0.063 0.000 1.049 111 V CA 1.966 64.206 62.300 -0.101 0.000 1.024 111 V CB -1.003 30.703 31.823 -0.196 0.000 0.648 111 V HN 0.478 nan 8.190 nan 0.000 0.447 112 A N 0.582 123.431 122.820 0.049 0.000 2.076 112 A HA -0.111 4.208 4.320 -0.001 0.000 0.220 112 A C 2.238 179.878 177.584 0.094 0.000 1.160 112 A CA 1.742 53.812 52.037 0.056 0.000 0.653 112 A CB -0.942 18.075 19.000 0.028 0.000 0.801 112 A HN 0.584 nan 8.150 nan 0.000 0.455 113 G N -2.195 106.692 108.800 0.144 0.000 2.744 113 G HA2 0.140 4.099 3.960 -0.001 0.000 0.211 113 G HA3 0.140 4.099 3.960 -0.001 0.000 0.211 113 G C 0.342 175.311 174.900 0.115 0.000 1.143 113 G CA -0.057 45.109 45.100 0.110 0.000 0.788 113 G HN 0.365 nan 8.290 nan 0.000 0.534 114 F N 2.250 122.175 119.950 -0.041 0.000 2.833 114 F HA 0.227 4.752 4.527 -0.003 0.000 0.327 114 F C 2.025 177.800 175.800 -0.042 0.000 1.184 114 F CA -0.533 57.442 58.000 -0.043 0.000 1.328 114 F CB -0.593 38.363 39.000 -0.073 0.000 1.440 114 F HN -0.066 nan 8.300 nan 0.000 0.569 115 T N -0.320 114.277 114.554 0.073 0.000 2.594 115 T HA -0.308 4.041 4.350 -0.001 0.000 0.266 115 T C 2.027 176.740 174.700 0.021 0.000 1.070 115 T CA 2.091 64.212 62.100 0.034 0.000 1.166 115 T CB -0.116 68.755 68.868 0.005 0.000 0.862 115 T HN 0.360 nan 8.240 nan 0.000 0.436 116 N N 0.974 119.678 118.700 0.007 0.000 2.120 116 N HA -0.039 4.700 4.740 -0.001 0.000 0.188 116 N C 2.226 177.738 175.510 0.003 0.000 1.024 116 N CA 1.285 54.333 53.050 -0.004 0.000 0.852 116 N CB -0.593 37.884 38.487 -0.018 0.000 1.003 116 N HN 0.350 nan 8.380 nan 0.000 0.424 117 S N 1.580 117.303 115.700 0.038 0.000 2.368 117 S HA 0.023 4.492 4.470 -0.001 0.000 0.225 117 S C 2.210 176.791 174.600 -0.031 0.000 1.030 117 S CA 0.591 58.806 58.200 0.025 0.000 0.999 117 S CB -0.345 62.918 63.200 0.105 0.000 0.844 117 S HN 0.233 nan 8.310 nan 0.000 0.459 118 L N 1.177 122.396 121.223 -0.005 0.000 2.042 118 L HA -0.136 4.204 4.340 -0.001 0.000 0.210 118 L C 2.809 179.660 176.870 -0.031 0.000 1.076 118 L CA 1.476 56.300 54.840 -0.026 0.000 0.749 118 L CB -0.479 41.585 42.059 0.008 0.000 0.893 118 L HN 0.282 nan 8.230 nan 0.000 0.432 119 R N 0.270 120.755 120.500 -0.026 0.000 2.092 119 R HA -0.140 4.199 4.340 -0.001 0.000 0.231 119 R C 2.278 178.537 176.300 -0.068 0.000 1.119 119 R CA 1.325 57.402 56.100 -0.038 0.000 0.970 119 R CB -0.106 30.176 30.300 -0.031 0.000 0.864 119 R HN 0.294 nan 8.270 nan 0.000 0.440 120 M N 0.378 119.934 119.600 -0.072 0.000 2.175 120 M HA -0.113 4.367 4.480 -0.001 0.000 0.264 120 M C 2.146 178.351 176.300 -0.158 0.000 1.063 120 M CA 1.340 56.574 55.300 -0.109 0.000 1.119 120 M CB -0.064 32.487 32.600 -0.081 0.000 1.377 120 M HN 0.169 nan 8.290 nan 0.000 0.415 121 L N -0.302 120.858 121.223 -0.106 0.000 2.017 121 L HA -0.244 4.095 4.340 -0.001 0.000 0.208 121 L C 2.644 179.458 176.870 -0.093 0.000 1.073 121 L CA 1.480 56.291 54.840 -0.050 0.000 0.745 121 L CB -0.673 41.363 42.059 -0.038 0.000 0.894 121 L HN 0.385 nan 8.230 nan 0.000 0.432 122 Q N 0.028 119.788 119.800 -0.066 0.000 2.135 122 Q HA -0.258 4.081 4.340 -0.001 0.000 0.204 122 Q C 1.964 177.890 176.000 -0.124 0.000 0.981 122 Q CA 1.560 57.332 55.803 -0.053 0.000 0.856 122 Q CB 0.074 28.797 28.738 -0.026 0.000 0.902 122 Q HN 0.546 nan 8.270 nan 0.000 0.425 123 Q N -0.144 119.547 119.800 -0.182 0.000 2.444 123 Q HA 0.009 4.348 4.340 -0.001 0.000 0.206 123 Q C -0.427 175.341 176.000 -0.387 0.000 0.948 123 Q CA 0.262 55.934 55.803 -0.218 0.000 0.946 123 Q CB 0.388 29.021 28.738 -0.175 0.000 1.027 123 Q HN 0.210 nan 8.270 nan 0.000 0.513 124 K N 0.287 120.291 120.400 -0.660 0.000 3.129 124 K HA -0.201 4.118 4.320 -0.001 0.000 0.273 124 K C -0.654 175.149 176.600 -1.329 0.000 1.123 124 K CA 0.555 56.000 56.287 -1.402 0.000 0.800 124 K CB -1.396 30.597 32.500 -0.846 0.000 1.238 124 K HN 0.258 nan 8.250 nan 0.000 0.492 125 R N 0.446 120.461 120.500 -0.809 0.000 2.825 125 R HA 0.108 4.448 4.340 -0.001 0.000 0.261 125 R C 0.751 176.882 176.300 -0.282 0.000 1.341 125 R CA -0.360 55.463 56.100 -0.462 0.000 1.353 125 R CB -0.129 30.022 30.300 -0.248 0.000 1.191 125 R HN 0.267 nan 8.270 nan 0.000 0.590 126 W N 0.955 122.257 121.300 0.003 0.000 2.333 126 W HA -0.186 4.474 4.660 0.000 0.000 0.316 126 W C 1.239 177.771 176.519 0.021 0.000 1.215 126 W CA 0.570 57.925 57.345 0.018 0.000 1.278 126 W CB -0.137 29.344 29.460 0.035 0.000 1.154 126 W HN 0.387 nan 8.180 nan 0.000 0.486 127 D N 0.289 120.814 120.400 0.208 0.000 2.117 127 D HA -0.158 4.481 4.640 -0.001 0.000 0.197 127 D C 1.845 178.191 176.300 0.077 0.000 0.987 127 D CA 1.719 55.795 54.000 0.127 0.000 0.829 127 D CB -0.525 40.328 40.800 0.089 0.000 0.961 127 D HN 0.340 nan 8.370 nan 0.000 0.460 128 E N 0.672 120.895 120.200 0.038 0.000 2.106 128 E HA -0.056 4.293 4.350 -0.001 0.000 0.192 128 E C 2.098 178.710 176.600 0.020 0.000 0.984 128 E CA 0.971 57.378 56.400 0.011 0.000 0.806 128 E CB -0.118 29.569 29.700 -0.021 0.000 0.750 128 E HN 0.206 nan 8.360 nan 0.000 0.458 129 A N 1.787 124.627 122.820 0.032 0.000 1.933 129 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 129 A C 2.445 180.070 177.584 0.069 0.000 1.175 129 A CA 1.623 53.679 52.037 0.033 0.000 0.628 129 A CB -0.681 18.337 19.000 0.030 0.000 0.814 129 A HN 0.292 nan 8.150 nan 0.000 0.444 130 A N -0.605 122.281 122.820 0.110 0.000 1.902 130 A HA -0.001 4.318 4.320 -0.001 0.000 0.217 130 A C 2.239 179.857 177.584 0.058 0.000 1.181 130 A CA 1.775 53.886 52.037 0.124 0.000 0.623 130 A CB -0.895 18.191 19.000 0.142 0.000 0.818 130 A HN 0.367 nan 8.150 nan 0.000 0.443 131 V N 1.120 121.052 119.914 0.031 0.000 2.295 131 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 131 V C 2.532 178.615 176.094 -0.018 0.000 1.049 131 V CA 2.178 64.471 62.300 -0.012 0.000 1.024 131 V CB -0.872 30.947 31.823 -0.007 0.000 0.648 131 V HN 0.769 nan 8.190 nan 0.000 0.447 132 N N 0.113 118.821 118.700 0.013 0.000 2.188 132 N HA -0.120 4.619 4.740 -0.001 0.000 0.184 132 N C 1.892 177.450 175.510 0.081 0.000 1.018 132 N CA 1.296 54.361 53.050 0.024 0.000 0.858 132 N CB -0.058 38.443 38.487 0.023 0.000 0.989 132 N HN 0.433 nan 8.380 nan 0.000 0.426 133 L N 0.823 122.131 121.223 0.142 0.000 2.131 133 L HA -0.103 4.236 4.340 -0.001 0.000 0.210 133 L C 2.517 179.565 176.870 0.296 0.000 1.092 133 L CA 1.088 56.128 54.840 0.334 0.000 0.759 133 L CB -0.349 41.941 42.059 0.386 0.000 0.903 133 L HN 0.177 nan 8.230 nan 0.000 0.435 134 A N -0.438 122.365 122.820 -0.027 0.000 2.067 134 A HA -0.112 4.207 4.320 -0.001 0.000 0.219 134 A C 1.336 178.749 177.584 -0.284 0.000 1.158 134 A CA 0.810 52.548 52.037 -0.498 0.000 0.661 134 A CB -0.239 18.211 19.000 -0.916 0.000 0.801 134 A HN 0.270 nan 8.150 nan 0.000 0.452 135 K N 1.816 122.174 120.400 -0.071 0.000 2.502 135 K HA 0.232 4.551 4.320 -0.001 0.000 0.244 135 K C -0.612 176.018 176.600 0.050 0.000 1.249 135 K CA 0.207 56.487 56.287 -0.012 0.000 1.193 135 K CB -0.155 32.331 32.500 -0.024 0.000 1.674 135 K HN 0.503 nan 8.250 nan 0.000 0.302 136 S N -1.002 114.790 115.700 0.153 0.000 2.556 136 S HA 0.298 4.767 4.470 -0.001 0.000 0.271 136 S C 0.578 175.335 174.600 0.261 0.000 1.135 136 S CA -1.159 57.160 58.200 0.199 0.000 0.858 136 S CB 2.165 65.630 63.200 0.441 0.000 1.114 136 S HN 0.478 nan 8.310 nan 0.000 0.468 137 R N -0.113 120.516 120.500 0.215 0.000 2.105 137 R HA -0.132 4.207 4.340 -0.001 0.000 0.239 137 R C 1.857 178.339 176.300 0.304 0.000 1.135 137 R CA 2.067 58.292 56.100 0.209 0.000 0.967 137 R CB -0.463 29.939 30.300 0.171 0.000 0.861 137 R HN 0.816 nan 8.270 nan 0.000 0.442 138 W N 0.621 122.052 121.300 0.220 0.000 2.302 138 W HA -0.333 4.327 4.660 0.000 0.000 0.320 138 W C 1.886 178.543 176.519 0.229 0.000 1.241 138 W CA 2.100 59.593 57.345 0.247 0.000 1.264 138 W CB -0.970 28.707 29.460 0.362 0.000 1.154 138 W HN 0.216 nan 8.180 nan 0.000 0.483 139 Y N 1.471 121.772 120.300 0.002 0.000 2.200 139 Y HA -0.194 4.356 4.550 -0.001 0.000 0.290 139 Y C 2.178 177.993 175.900 -0.142 0.000 1.137 139 Y CA 2.660 60.593 58.100 -0.278 0.000 1.163 139 Y CB -0.966 37.441 38.460 -0.088 0.000 0.988 139 Y HN 0.040 nan 8.280 nan 0.000 0.518 140 N N -0.578 118.187 118.700 0.108 0.000 2.188 140 N HA -0.182 4.558 4.740 -0.001 0.000 0.184 140 N C 1.678 177.148 175.510 -0.065 0.000 1.018 140 N CA 1.415 54.474 53.050 0.016 0.000 0.858 140 N CB -0.060 38.489 38.487 0.104 0.000 0.989 140 N HN 0.358 nan 8.380 nan 0.000 0.426 141 Q N -0.454 119.331 119.800 -0.025 0.000 2.096 141 Q HA 0.033 4.372 4.340 -0.001 0.000 0.197 141 Q C 0.561 176.511 176.000 -0.082 0.000 0.964 141 Q CA 1.156 56.945 55.803 -0.023 0.000 0.838 141 Q CB -0.162 28.607 28.738 0.052 0.000 0.906 141 Q HN 0.434 nan 8.270 nan 0.000 0.444 142 T N -1.649 112.809 114.554 -0.159 0.000 3.504 142 T HA 0.292 4.641 4.350 -0.001 0.000 0.286 142 T C -2.305 172.170 174.700 -0.374 0.000 1.530 142 T CA -1.568 60.416 62.100 -0.193 0.000 1.652 142 T CB 1.282 70.094 68.868 -0.094 0.000 0.895 142 T HN -0.097 nan 8.240 nan 0.000 0.674 143 P HA -0.111 nan 4.420 nan 0.000 0.216 143 P C 1.247 178.276 177.300 -0.452 0.000 1.150 143 P CA 1.150 63.859 63.100 -0.651 0.000 0.837 143 P CB 0.199 31.543 31.700 -0.593 0.000 0.786 144 N N -0.175 118.359 118.700 -0.277 0.000 2.142 144 N HA -0.128 4.611 4.740 -0.001 0.000 0.186 144 N C 2.015 177.423 175.510 -0.171 0.000 1.023 144 N CA 0.959 53.893 53.050 -0.193 0.000 0.852 144 N CB -0.683 37.723 38.487 -0.134 0.000 0.998 144 N HN 0.241 nan 8.380 nan 0.000 0.424 145 R N 1.043 121.452 120.500 -0.151 0.000 2.075 145 R HA 0.037 4.377 4.340 -0.001 0.000 0.232 145 R C 2.064 178.306 176.300 -0.097 0.000 1.126 145 R CA 1.336 57.395 56.100 -0.067 0.000 0.963 145 R CB -0.250 30.068 30.300 0.029 0.000 0.858 145 R HN 0.112 nan 8.270 nan 0.000 0.435 146 A N 1.457 124.053 122.820 -0.372 0.000 1.883 146 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 146 A C 2.060 179.526 177.584 -0.197 0.000 1.186 146 A CA 1.844 53.464 52.037 -0.695 0.000 0.624 146 A CB -0.461 17.756 19.000 -1.305 0.000 0.822 146 A HN 0.407 nan 8.150 nan 0.000 0.444 147 K N -0.733 119.594 120.400 -0.121 0.000 2.063 147 K HA -0.148 4.172 4.320 -0.001 0.000 0.208 147 K C 2.360 178.965 176.600 0.010 0.000 1.048 147 K CA 1.555 57.854 56.287 0.019 0.000 0.928 147 K CB -0.192 32.297 32.500 -0.018 0.000 0.713 147 K HN 0.415 nan 8.250 nan 0.000 0.442 148 R N 0.288 120.752 120.500 -0.060 0.000 2.073 148 R HA -0.110 4.229 4.340 -0.001 0.000 0.234 148 R C 2.315 178.657 176.300 0.069 0.000 1.134 148 R CA 1.414 57.441 56.100 -0.122 0.000 0.952 148 R CB -0.508 29.563 30.300 -0.382 0.000 0.850 148 R HN 0.030 nan 8.270 nan 0.000 0.433 149 V N 1.473 121.501 119.914 0.189 0.000 2.343 149 V HA -0.229 3.890 4.120 -0.001 0.000 0.247 149 V C 2.293 178.540 176.094 0.255 0.000 1.051 149 V CA 1.682 64.141 62.300 0.264 0.000 1.036 149 V CB -0.390 31.711 31.823 0.463 0.000 0.654 149 V HN 0.267 nan 8.190 nan 0.000 0.451 150 I N -0.014 120.762 120.570 0.345 0.000 2.226 150 I HA -0.248 3.922 4.170 -0.001 0.000 0.245 150 I C 2.522 178.783 176.117 0.239 0.000 1.100 150 I CA 1.879 63.406 61.300 0.378 0.000 1.374 150 I CB -0.619 37.566 38.000 0.308 0.000 1.057 150 I HN 0.299 nan 8.210 nan 0.000 0.413 151 T N -0.128 114.506 114.554 0.133 0.000 2.833 151 T HA -0.147 4.202 4.350 -0.001 0.000 0.269 151 T C 1.883 176.594 174.700 0.018 0.000 1.054 151 T CA 1.864 64.004 62.100 0.068 0.000 1.135 151 T CB -0.284 68.602 68.868 0.030 0.000 0.869 151 T HN 0.383 nan 8.240 nan 0.000 0.466 152 T N 1.621 116.170 114.554 -0.007 0.000 2.746 152 T HA -0.030 4.319 4.350 -0.001 0.000 0.267 152 T C 1.527 176.081 174.700 -0.243 0.000 1.039 152 T CA 0.971 62.972 62.100 -0.164 0.000 1.142 152 T CB -0.430 68.318 68.868 -0.200 0.000 0.866 152 T HN 0.270 nan 8.240 nan 0.000 0.444 153 F N 1.236 121.133 119.950 -0.088 0.000 2.146 153 F HA 0.101 4.628 4.527 -0.001 0.000 0.298 153 F C 2.593 178.271 175.800 -0.203 0.000 1.096 153 F CA 0.652 58.575 58.000 -0.129 0.000 1.275 153 F CB -0.391 38.638 39.000 0.047 0.000 1.008 153 F HN -0.032 nan 8.300 nan 0.000 0.480 154 R N -0.159 120.411 120.500 0.118 0.000 2.066 154 R HA -0.146 4.193 4.340 -0.001 0.000 0.232 154 R C 2.288 178.534 176.300 -0.090 0.000 1.131 154 R CA 2.102 58.258 56.100 0.094 0.000 0.955 154 R CB -0.445 29.927 30.300 0.119 0.000 0.851 154 R HN 0.429 nan 8.270 nan 0.000 0.432 155 T N -4.354 110.117 114.554 -0.138 0.000 3.010 155 T HA 0.147 4.497 4.350 -0.001 0.000 0.252 155 T C 1.358 175.882 174.700 -0.293 0.000 1.047 155 T CA 0.811 62.808 62.100 -0.171 0.000 1.140 155 T CB 0.440 69.250 68.868 -0.096 0.000 0.885 155 T HN 0.404 nan 8.240 nan 0.000 0.464 156 G N 1.536 110.108 108.800 -0.379 0.000 2.143 156 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.248 156 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.248 156 G C 0.275 174.944 174.900 -0.385 0.000 0.991 156 G CA 0.883 45.719 45.100 -0.440 0.000 0.689 156 G HN 1.270 nan 8.290 nan 0.000 0.522 157 T N -4.480 109.878 114.554 -0.327 0.000 2.858 157 T HA 0.600 4.949 4.350 -0.001 0.000 0.285 157 T C 0.300 174.827 174.700 -0.287 0.000 1.052 157 T CA -0.437 61.498 62.100 -0.275 0.000 1.009 157 T CB 1.337 70.148 68.868 -0.094 0.000 1.241 157 T HN 0.329 nan 8.240 nan 0.000 0.542 158 W N 0.404 121.706 121.300 0.002 0.000 3.325 158 W HA 0.267 4.926 4.660 -0.001 0.000 0.370 158 W C 0.846 177.425 176.519 0.100 0.000 1.169 158 W CA -0.597 56.785 57.345 0.061 0.000 1.874 158 W CB 0.061 29.538 29.460 0.029 0.000 1.076 158 W HN 0.723 nan 8.180 nan 0.000 0.684 159 D N 1.066 121.592 120.400 0.209 0.000 2.133 159 D HA -0.252 4.387 4.640 -0.001 0.000 0.192 159 D C 2.233 178.599 176.300 0.111 0.000 1.001 159 D CA 1.965 56.046 54.000 0.136 0.000 0.844 159 D CB -0.699 40.139 40.800 0.063 0.000 0.944 159 D HN 0.197 nan 8.370 nan 0.000 0.447 160 A N -0.568 122.302 122.820 0.083 0.000 2.125 160 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 160 A C 1.249 178.713 177.584 -0.202 0.000 1.156 160 A CA 0.886 52.875 52.037 -0.079 0.000 0.671 160 A CB -0.594 18.315 19.000 -0.152 0.000 0.794 160 A HN 0.302 nan 8.150 nan 0.000 0.459 161 Y N -0.479 119.887 120.300 0.109 0.000 2.507 161 Y HA 0.270 4.820 4.550 -0.001 0.000 0.254 161 Y C 0.783 176.713 175.900 0.049 0.000 1.171 161 Y CA -0.081 58.072 58.100 0.087 0.000 1.238 161 Y CB 0.339 38.872 38.460 0.122 0.000 1.148 161 Y HN 0.153 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.494 120.400 0.157 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.345 56.287 0.096 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