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 3gzb_1_C DATA FIRST_RESID 0 DATA SEQUENCE GXFASLVIPV SAQANSGEXP QEQQLAVKYX DALTEHDYKT LITFYNRDSI DATA SEQUENCE FFDKTANRKY TGGRFIIDFL ERAHQGVLEY DFNIEHXYNA GSLVVXIGNY DATA SEQUENCE HFKGPGEQFG KPGKIIDVAI PAVTSLKLDX LNRRVTEHVD LIDYQTXSDQ DATA SEQUENCE LAXQ 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.843 174.900 -0.095 0.000 0.946 0 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 3 A N 0.917 123.841 122.820 0.174 0.000 2.386 3 A HA 0.882 5.202 4.320 -0.000 0.000 0.308 3 A C -1.078 176.557 177.584 0.085 0.000 1.128 3 A CA -0.802 51.290 52.037 0.092 0.000 0.789 3 A CB 1.915 20.941 19.000 0.043 0.000 1.325 3 A HN 0.616 nan 8.150 nan 0.000 0.437 4 S N -0.442 115.284 115.700 0.042 0.000 2.473 4 S HA 0.616 5.086 4.470 -0.000 0.000 0.307 4 S C -1.374 173.231 174.600 0.008 0.000 1.094 4 S CA -0.405 57.806 58.200 0.018 0.000 1.070 4 S CB 0.746 63.944 63.200 -0.003 0.000 1.019 4 S HN 0.906 nan 8.310 nan 0.000 0.480 5 L N 6.280 127.504 121.223 0.001 0.000 2.325 5 L HA 0.637 4.977 4.340 -0.000 0.000 0.281 5 L C -1.027 175.834 176.870 -0.015 0.000 1.004 5 L CA -0.432 54.406 54.840 -0.003 0.000 0.823 5 L CB 1.528 43.588 42.059 0.001 0.000 1.236 5 L HN 0.434 nan 8.230 nan 0.000 0.415 6 V N 6.857 126.762 119.914 -0.016 0.000 2.432 6 V HA 0.364 4.484 4.120 -0.000 0.000 0.271 6 V C 0.162 176.243 176.094 -0.022 0.000 1.046 6 V CA -0.131 62.155 62.300 -0.023 0.000 0.945 6 V CB 1.101 32.913 31.823 -0.017 0.000 0.992 6 V HN 0.718 nan 8.190 nan 0.000 0.471 7 I N 7.461 128.013 120.570 -0.030 0.000 2.545 7 I HA 0.609 4.779 4.170 -0.000 0.000 0.292 7 I C -2.150 173.946 176.117 -0.034 0.000 1.040 7 I CA -2.321 58.962 61.300 -0.027 0.000 1.068 7 I CB 2.740 40.724 38.000 -0.026 0.000 1.251 7 I HN 0.489 nan 8.210 nan 0.000 0.424 8 P HA 0.084 nan 4.420 nan 0.000 0.271 8 P C 0.718 177.997 177.300 -0.035 0.000 1.216 8 P CA -0.272 62.808 63.100 -0.034 0.000 0.771 8 P CB 1.320 33.003 31.700 -0.028 0.000 0.864 9 V N 2.082 121.970 119.914 -0.043 0.000 2.626 9 V HA -0.223 3.897 4.120 -0.000 0.000 0.252 9 V C 2.527 178.606 176.094 -0.024 0.000 1.067 9 V CA 2.298 64.574 62.300 -0.040 0.000 1.081 9 V CB -1.425 30.366 31.823 -0.053 0.000 0.686 9 V HN 0.730 nan 8.190 nan 0.000 0.468 10 S N 1.451 117.139 115.700 -0.021 0.000 2.400 10 S HA -0.212 4.258 4.470 -0.000 0.000 0.232 10 S C 2.084 176.678 174.600 -0.009 0.000 1.025 10 S CA 1.376 59.569 58.200 -0.011 0.000 0.993 10 S CB -0.561 62.632 63.200 -0.012 0.000 0.808 10 S HN 0.605 nan 8.310 nan 0.000 0.478 11 A N 1.734 124.547 122.820 -0.013 0.000 1.930 11 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 11 A C 2.332 179.911 177.584 -0.008 0.000 1.175 11 A CA 1.350 53.380 52.037 -0.010 0.000 0.627 11 A CB -0.723 18.269 19.000 -0.012 0.000 0.815 11 A HN 0.654 nan 8.150 nan 0.000 0.443 12 Q N -0.630 119.163 119.800 -0.011 0.000 2.224 12 Q HA -0.019 4.321 4.340 -0.000 0.000 0.203 12 Q C 2.254 178.252 176.000 -0.003 0.000 0.970 12 Q CA 0.996 56.794 55.803 -0.009 0.000 0.865 12 Q CB -0.336 28.394 28.738 -0.015 0.000 0.922 12 Q HN 0.689 nan 8.270 nan 0.000 0.445 13 A N 1.517 124.337 122.820 -0.001 0.000 1.969 13 A HA -0.110 4.209 4.320 -0.000 0.000 0.218 13 A C 1.413 179.001 177.584 0.007 0.000 1.169 13 A CA 1.003 53.044 52.037 0.005 0.000 0.635 13 A CB -0.026 18.980 19.000 0.009 0.000 0.810 13 A HN 0.256 nan 8.150 nan 0.000 0.445 14 N N 0.088 118.791 118.700 0.005 0.000 2.279 14 N HA 0.005 4.745 4.740 -0.000 0.000 0.226 14 N C 1.203 176.716 175.510 0.004 0.000 1.126 14 N CA 0.823 53.876 53.050 0.005 0.000 0.846 14 N CB 0.382 38.871 38.487 0.004 0.000 1.050 14 N HN 0.598 nan 8.380 nan 0.000 0.502 15 S N -0.560 115.142 115.700 0.003 0.000 2.489 15 S HA 0.083 4.553 4.470 -0.000 0.000 0.228 15 S C 1.628 176.231 174.600 0.004 0.000 0.995 15 S CA 0.822 59.023 58.200 0.003 0.000 0.934 15 S CB -0.041 63.161 63.200 0.002 0.000 0.771 15 S HN 0.368 nan 8.310 nan 0.000 0.522 16 G N -0.330 108.473 108.800 0.006 0.000 2.179 16 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.260 16 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.260 16 G C 0.120 175.024 174.900 0.007 0.000 0.977 16 G CA 0.810 45.914 45.100 0.006 0.000 0.641 16 G HN 1.150 nan 8.290 nan 0.000 0.533 20 Q N 0.423 120.236 119.800 0.022 0.000 2.170 20 Q HA -0.153 4.187 4.340 -0.000 0.000 0.203 20 Q C 0.977 176.996 176.000 0.030 0.000 0.976 20 Q CA 1.684 57.502 55.803 0.026 0.000 0.858 20 Q CB 0.135 28.887 28.738 0.024 0.000 0.907 20 Q HN 0.571 nan 8.270 nan 0.000 0.433 21 E N 0.768 120.983 120.200 0.025 0.000 2.051 21 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 21 E C 2.064 178.675 176.600 0.018 0.000 0.991 21 E CA 1.093 57.507 56.400 0.022 0.000 0.799 21 E CB -0.148 29.562 29.700 0.016 0.000 0.748 21 E HN 0.397 nan 8.360 nan 0.000 0.449 22 Q N 0.329 120.138 119.800 0.016 0.000 2.124 22 Q HA -0.189 4.150 4.340 -0.000 0.000 0.202 22 Q C 2.269 178.281 176.000 0.020 0.000 0.977 22 Q CA 1.294 57.104 55.803 0.012 0.000 0.850 22 Q CB -0.135 28.611 28.738 0.013 0.000 0.901 22 Q HN 0.410 nan 8.270 nan 0.000 0.429 23 Q N 0.208 120.025 119.800 0.028 0.000 2.096 23 Q HA -0.185 4.154 4.340 -0.000 0.000 0.204 23 Q C 2.147 178.184 176.000 0.062 0.000 0.982 23 Q CA 1.029 56.855 55.803 0.038 0.000 0.850 23 Q CB -0.168 28.591 28.738 0.036 0.000 0.901 23 Q HN 0.250 nan 8.270 nan 0.000 0.422 24 L N 0.702 121.971 121.223 0.077 0.000 2.056 24 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 24 L C 2.188 179.116 176.870 0.097 0.000 1.078 24 L CA 1.940 56.863 54.840 0.139 0.000 0.749 24 L CB -0.822 41.326 42.059 0.148 0.000 0.901 24 L HN 0.124 nan 8.230 nan 0.000 0.433 25 A N -1.045 121.794 122.820 0.031 0.000 1.908 25 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 25 A C 2.270 179.874 177.584 0.034 0.000 1.181 25 A CA 2.193 54.228 52.037 -0.002 0.000 0.627 25 A CB -1.178 17.813 19.000 -0.016 0.000 0.818 25 A HN 0.313 nan 8.150 nan 0.000 0.445 26 V N 0.186 120.119 119.914 0.032 0.000 2.287 26 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 26 V C 2.467 178.570 176.094 0.014 0.000 1.053 26 V CA 2.393 64.707 62.300 0.023 0.000 1.027 26 V CB -0.717 31.115 31.823 0.014 0.000 0.646 26 V HN 0.550 nan 8.190 nan 0.000 0.447 27 K N -0.976 119.454 120.400 0.049 0.000 2.032 27 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 27 K C 1.283 177.851 176.600 -0.054 0.000 1.048 27 K CA 1.210 57.545 56.287 0.081 0.000 0.927 27 K CB -0.279 32.374 32.500 0.255 0.000 0.712 27 K HN 0.518 nan 8.250 nan 0.000 0.441 31 A N 1.295 123.973 122.820 -0.236 0.000 1.877 31 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 31 A C 2.173 179.531 177.584 -0.377 0.000 1.186 31 A CA 1.706 53.591 52.037 -0.254 0.000 0.620 31 A CB -0.590 18.312 19.000 -0.164 0.000 0.822 31 A HN 0.224 nan 8.150 nan 0.000 0.443 32 L N 0.448 121.395 121.223 -0.459 0.000 1.989 32 L HA -0.152 4.188 4.340 -0.000 0.000 0.211 32 L C 2.740 179.278 176.870 -0.554 0.000 1.071 32 L CA 3.061 57.643 54.840 -0.430 0.000 0.749 32 L CB -0.920 40.886 42.059 -0.422 0.000 0.890 32 L HN 0.562 nan 8.230 nan 0.000 0.431 33 T N -4.151 110.009 114.554 -0.656 0.000 3.035 33 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 33 T C 1.434 175.606 174.700 -0.880 0.000 1.109 33 T CA 1.198 62.625 62.100 -1.122 0.000 1.119 33 T CB -0.460 67.827 68.868 -0.968 0.000 0.900 33 T HN 0.523 nan 8.240 nan 0.000 0.503 34 E N 0.149 120.004 120.200 -0.576 0.000 2.479 34 E HA 0.135 4.485 4.350 -0.000 0.000 0.193 34 E C -0.316 176.074 176.600 -0.350 0.000 1.049 34 E CA -0.180 56.002 56.400 -0.362 0.000 0.870 34 E CB -0.200 29.361 29.700 -0.230 0.000 0.944 34 E HN 0.750 nan 8.360 nan 0.000 0.492 35 H N -0.126 118.686 119.070 -0.431 0.000 2.820 35 H HA -0.167 4.388 4.556 -0.000 0.000 0.295 35 H C -0.362 174.394 175.328 -0.953 0.000 1.187 35 H CA 0.772 56.313 56.048 -0.845 0.000 1.144 35 H CB -1.449 28.040 29.762 -0.454 0.000 1.354 35 H HN 0.068 nan 8.280 nan 0.000 0.395 36 D N 0.163 120.222 120.400 -0.567 0.000 2.517 36 D HA 0.051 4.691 4.640 -0.000 0.000 0.220 36 D C 0.493 176.651 176.300 -0.237 0.000 1.158 36 D CA -0.274 53.537 54.000 -0.315 0.000 0.992 36 D CB -0.174 40.520 40.800 -0.177 0.000 1.058 36 D HN 0.335 nan 8.370 nan 0.000 0.516 37 Y N 1.597 121.896 120.300 -0.001 0.000 2.457 37 Y HA -0.000 4.550 4.550 -0.000 0.000 0.292 37 Y C 2.355 178.268 175.900 0.021 0.000 1.125 37 Y CA 0.461 58.563 58.100 0.004 0.000 1.254 37 Y CB -0.225 38.243 38.460 0.014 0.000 1.012 37 Y HN 0.308 nan 8.280 nan 0.000 0.555 38 K N -0.083 120.392 120.400 0.124 0.000 2.063 38 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 38 K C 1.669 178.310 176.600 0.068 0.000 1.048 38 K CA 1.966 58.302 56.287 0.083 0.000 0.928 38 K CB -0.127 32.401 32.500 0.046 0.000 0.713 38 K HN 0.217 nan 8.250 nan 0.000 0.442 39 T N 1.580 116.168 114.554 0.058 0.000 2.851 39 T HA -0.088 4.262 4.350 -0.000 0.000 0.262 39 T C 1.698 176.496 174.700 0.164 0.000 1.043 39 T CA 0.837 62.985 62.100 0.080 0.000 1.140 39 T CB -0.132 68.782 68.868 0.078 0.000 0.872 39 T HN 0.120 nan 8.240 nan 0.000 0.446 40 L N 1.222 122.529 121.223 0.140 0.000 2.042 40 L HA 0.053 4.393 4.340 -0.000 0.000 0.210 40 L C 2.160 179.064 176.870 0.057 0.000 1.076 40 L CA 1.413 56.325 54.840 0.119 0.000 0.749 40 L CB -0.509 41.592 42.059 0.070 0.000 0.893 40 L HN 0.254 nan 8.230 nan 0.000 0.432 41 I N -0.886 119.750 120.570 0.110 0.000 2.454 41 I HA -0.312 3.857 4.170 -0.000 0.000 0.254 41 I C 2.237 178.403 176.117 0.081 0.000 1.156 41 I CA 1.561 62.944 61.300 0.139 0.000 1.433 41 I CB -0.176 37.928 38.000 0.173 0.000 1.082 41 I HN 0.591 nan 8.210 nan 0.000 0.432 42 T N -1.968 112.601 114.554 0.025 0.000 2.929 42 T HA -0.168 4.182 4.350 -0.000 0.000 0.271 42 T C 1.338 175.936 174.700 -0.170 0.000 1.085 42 T CA 1.026 63.073 62.100 -0.089 0.000 1.125 42 T CB -0.745 68.011 68.868 -0.188 0.000 0.874 42 T HN 0.347 nan 8.240 nan 0.000 0.494 43 F N 0.312 120.203 119.950 -0.098 0.000 2.811 43 F HA 0.367 4.894 4.527 -0.000 0.000 0.301 43 F C 0.168 175.963 175.800 -0.010 0.000 1.151 43 F CA -0.624 57.324 58.000 -0.086 0.000 1.412 43 F CB -0.041 38.921 39.000 -0.062 0.000 1.113 43 F HN 0.137 nan 8.300 nan 0.000 0.579 44 Y N 0.246 120.704 120.300 0.263 0.000 2.562 44 Y HA 0.381 4.931 4.550 -0.000 0.000 0.343 44 Y C 0.189 176.151 175.900 0.103 0.000 1.025 44 Y CA -2.433 55.781 58.100 0.190 0.000 1.082 44 Y CB 0.889 39.464 38.460 0.193 0.000 1.264 44 Y HN -0.101 nan 8.280 nan 0.000 0.478 45 N N 0.112 118.966 118.700 0.256 0.000 3.167 45 N HA 0.271 5.011 4.740 -0.000 0.000 0.323 45 N C 0.428 175.974 175.510 0.060 0.000 1.478 45 N CA -0.960 52.165 53.050 0.125 0.000 0.753 45 N CB 0.549 39.086 38.487 0.082 0.000 1.721 45 N HN 0.574 nan 8.380 nan 0.000 0.618 46 R N -1.253 119.250 120.500 0.004 0.000 2.285 46 R HA 0.060 4.400 4.340 -0.000 0.000 0.213 46 R C -0.606 175.657 176.300 -0.061 0.000 1.068 46 R CA 1.290 57.352 56.100 -0.064 0.000 1.004 46 R CB -0.327 29.927 30.300 -0.077 0.000 0.873 46 R HN 0.425 nan 8.270 nan 0.000 0.467 47 D N 0.480 120.873 120.400 -0.012 0.000 2.369 47 D HA 0.096 4.736 4.640 -0.000 0.000 0.211 47 D C -0.228 176.083 176.300 0.017 0.000 1.077 47 D CA 0.139 54.137 54.000 -0.003 0.000 0.842 47 D CB 0.588 41.395 40.800 0.011 0.000 0.947 47 D HN 0.083 nan 8.370 nan 0.000 0.509 48 S N 0.687 116.407 115.700 0.034 0.000 2.560 48 S HA 0.203 4.673 4.470 -0.000 0.000 0.284 48 S C 0.577 175.185 174.600 0.013 0.000 1.327 48 S CA -0.002 58.233 58.200 0.059 0.000 1.055 48 S CB 0.959 64.225 63.200 0.111 0.000 0.868 48 S HN 0.096 nan 8.310 nan 0.000 0.506 49 I N 2.791 123.400 120.570 0.065 0.000 2.433 49 I HA 0.391 4.561 4.170 -0.000 0.000 0.292 49 I C -0.842 175.375 176.117 0.167 0.000 1.001 49 I CA -0.505 60.844 61.300 0.083 0.000 1.119 49 I CB 1.325 39.367 38.000 0.071 0.000 1.289 49 I HN 0.534 nan 8.210 nan 0.000 0.438 50 F N 7.854 127.840 119.950 0.060 0.000 2.375 50 F HA 0.517 5.044 4.527 -0.000 0.000 0.361 50 F C -1.421 174.492 175.800 0.189 0.000 1.117 50 F CA -0.627 57.431 58.000 0.098 0.000 1.037 50 F CB 0.902 39.910 39.000 0.013 0.000 1.192 50 F HN 0.242 nan 8.300 nan 0.000 0.452 51 F N 6.988 126.595 119.950 -0.571 0.000 2.500 51 F HA 0.272 4.799 4.527 -0.000 0.000 0.349 51 F C -0.611 174.908 175.800 -0.469 0.000 1.127 51 F CA -1.511 56.288 58.000 -0.335 0.000 0.998 51 F CB 0.536 39.448 39.000 -0.147 0.000 1.237 51 F HN 0.406 nan 8.300 nan 0.000 0.439 52 D N 5.848 126.285 120.400 0.061 0.000 2.402 52 D HA 0.112 4.752 4.640 -0.000 0.000 0.235 52 D C 0.808 177.165 176.300 0.095 0.000 1.226 52 D CA 0.156 54.202 54.000 0.077 0.000 0.918 52 D CB 0.887 41.874 40.800 0.310 0.000 1.043 52 D HN 0.619 nan 8.370 nan 0.000 0.506 53 K N 1.198 121.456 120.400 -0.238 0.000 2.155 53 K HA -0.066 4.254 4.320 -0.000 0.000 0.203 53 K C 1.843 178.394 176.600 -0.082 0.000 1.052 53 K CA 1.095 57.120 56.287 -0.437 0.000 0.948 53 K CB 0.129 32.227 32.500 -0.670 0.000 0.728 53 K HN 0.448 nan 8.250 nan 0.000 0.448 54 T N -0.356 114.216 114.554 0.030 0.000 2.867 54 T HA -0.045 4.305 4.350 -0.000 0.000 0.268 54 T C 2.002 176.823 174.700 0.200 0.000 1.057 54 T CA 1.060 63.244 62.100 0.140 0.000 1.136 54 T CB -0.103 68.888 68.868 0.206 0.000 0.874 54 T HN 0.159 nan 8.240 nan 0.000 0.466 55 A N 1.214 124.169 122.820 0.225 0.000 2.238 55 A HA 0.340 4.660 4.320 -0.000 0.000 0.210 55 A C 1.050 178.702 177.584 0.113 0.000 1.179 55 A CA 0.260 52.376 52.037 0.131 0.000 0.827 55 A CB -0.699 18.391 19.000 0.151 0.000 0.856 55 A HN 0.482 nan 8.150 nan 0.000 0.488 56 N N 0.092 118.892 118.700 0.166 0.000 2.705 56 N HA -0.166 4.574 4.740 -0.000 0.000 0.255 56 N C -0.776 174.838 175.510 0.173 0.000 1.008 56 N CA 0.792 53.979 53.050 0.228 0.000 0.742 56 N CB -1.092 37.471 38.487 0.127 0.000 0.906 56 N HN 0.617 nan 8.380 nan 0.000 0.541 57 R N 0.869 121.502 120.500 0.222 0.000 2.483 57 R HA 0.278 4.618 4.340 -0.000 0.000 0.303 57 R C -0.499 175.791 176.300 -0.016 0.000 0.987 57 R CA -0.781 55.325 56.100 0.010 0.000 0.881 57 R CB 1.720 32.036 30.300 0.025 0.000 1.177 57 R HN 0.175 nan 8.270 nan 0.000 0.451 58 K N 3.687 123.840 120.400 -0.413 0.000 2.394 58 K HA 0.294 4.614 4.320 -0.000 0.000 0.260 58 K C -1.332 175.016 176.600 -0.420 0.000 0.967 58 K CA -0.518 55.426 56.287 -0.571 0.000 0.855 58 K CB 0.858 32.622 32.500 -1.226 0.000 1.101 58 K HN 0.416 nan 8.250 nan 0.000 0.433 59 Y N 1.456 121.670 120.300 -0.143 0.000 2.342 59 Y HA 0.275 4.825 4.550 -0.000 0.000 0.334 59 Y C 0.195 176.078 175.900 -0.028 0.000 1.067 59 Y CA -0.337 57.720 58.100 -0.070 0.000 1.128 59 Y CB 2.267 40.686 38.460 -0.069 0.000 1.200 59 Y HN 0.400 nan 8.280 nan 0.000 0.464 60 T N 2.453 117.084 114.554 0.129 0.000 2.812 60 T HA 0.669 5.019 4.350 -0.000 0.000 0.282 60 T C -0.361 174.337 174.700 -0.003 0.000 0.990 60 T CA -0.584 61.544 62.100 0.046 0.000 0.960 60 T CB 1.101 69.964 68.868 -0.008 0.000 0.948 60 T HN 1.035 nan 8.240 nan 0.000 0.438 61 G N 1.468 110.216 108.800 -0.087 0.000 3.363 61 G HA2 0.183 4.143 3.960 -0.000 0.000 0.685 61 G HA3 0.183 4.143 3.960 -0.000 0.000 0.685 61 G C 0.763 175.561 174.900 -0.170 0.000 1.199 61 G CA -0.263 44.709 45.100 -0.213 0.000 0.946 61 G HN 0.962 nan 8.290 nan 0.000 0.558 62 G N 1.236 109.969 108.800 -0.111 0.000 2.505 62 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 62 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 62 G C 1.725 176.649 174.900 0.040 0.000 1.145 62 G CA 1.590 46.674 45.100 -0.026 0.000 0.761 62 G HN 0.844 nan 8.290 nan 0.000 0.571 63 R N -0.816 119.687 120.500 0.005 0.000 2.092 63 R HA 0.012 4.352 4.340 -0.000 0.000 0.231 63 R C 2.356 178.785 176.300 0.215 0.000 1.119 63 R CA 1.032 57.180 56.100 0.080 0.000 0.970 63 R CB -0.383 29.945 30.300 0.047 0.000 0.864 63 R HN 0.336 nan 8.270 nan 0.000 0.440 64 F N 0.921 120.886 119.950 0.026 0.000 2.186 64 F HA -0.043 4.484 4.527 -0.000 0.000 0.299 64 F C 2.185 177.998 175.800 0.022 0.000 1.090 64 F CA 0.348 58.383 58.000 0.058 0.000 1.307 64 F CB -0.750 38.314 39.000 0.108 0.000 1.019 64 F HN -0.074 nan 8.300 nan 0.000 0.489 65 I N -0.404 120.247 120.570 0.134 0.000 2.179 65 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 65 I C 2.431 178.500 176.117 -0.079 0.000 1.088 65 I CA 0.874 62.149 61.300 -0.042 0.000 1.357 65 I CB -0.408 37.434 38.000 -0.262 0.000 1.051 65 I HN -0.019 nan 8.210 nan 0.000 0.409 66 I N 0.739 121.287 120.570 -0.037 0.000 2.179 66 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 66 I C 2.264 178.228 176.117 -0.255 0.000 1.088 66 I CA 1.887 63.089 61.300 -0.163 0.000 1.357 66 I CB -1.254 36.730 38.000 -0.026 0.000 1.051 66 I HN 0.307 nan 8.210 nan 0.000 0.409 67 D N 0.668 121.017 120.400 -0.084 0.000 2.123 67 D HA -0.269 4.371 4.640 -0.000 0.000 0.196 67 D C 2.180 178.405 176.300 -0.124 0.000 0.992 67 D CA 1.180 55.134 54.000 -0.075 0.000 0.833 67 D CB -0.190 40.625 40.800 0.025 0.000 0.954 67 D HN 0.284 nan 8.370 nan 0.000 0.455 68 F N 0.747 120.533 119.950 -0.274 0.000 2.095 68 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 68 F C 1.739 177.328 175.800 -0.350 0.000 1.104 68 F CA 1.269 59.047 58.000 -0.371 0.000 1.232 68 F CB -0.552 37.955 39.000 -0.822 0.000 0.987 68 F HN -0.001 nan 8.300 nan 0.000 0.475 69 L N 0.304 120.923 121.223 -1.006 0.000 2.017 69 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 69 L C 2.677 179.201 176.870 -0.575 0.000 1.073 69 L CA 1.979 56.211 54.840 -1.014 0.000 0.745 69 L CB -0.906 40.637 42.059 -0.859 0.000 0.894 69 L HN 0.278 nan 8.230 nan 0.000 0.432 70 E N 0.282 120.138 120.200 -0.573 0.000 2.077 70 E HA -0.221 4.128 4.350 -0.000 0.000 0.193 70 E C 2.369 178.898 176.600 -0.118 0.000 0.989 70 E CA 1.068 57.304 56.400 -0.272 0.000 0.800 70 E CB 0.143 29.700 29.700 -0.238 0.000 0.746 70 E HN 0.354 nan 8.360 nan 0.000 0.452 71 R N -0.076 120.325 120.500 -0.164 0.000 2.075 71 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 71 R C 2.417 178.642 176.300 -0.125 0.000 1.126 71 R CA 1.030 57.065 56.100 -0.109 0.000 0.963 71 R CB -0.270 29.982 30.300 -0.080 0.000 0.858 71 R HN 0.134 nan 8.270 nan 0.000 0.435 72 A N 0.615 123.316 122.820 -0.198 0.000 1.972 72 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 72 A C 1.362 178.805 177.584 -0.235 0.000 1.169 72 A CA 1.207 53.111 52.037 -0.221 0.000 0.635 72 A CB -0.449 18.345 19.000 -0.343 0.000 0.810 72 A HN 0.373 nan 8.150 nan 0.000 0.446 73 H N -1.057 117.900 119.070 -0.189 0.000 2.520 73 H HA 0.133 4.689 4.556 -0.000 0.000 0.284 73 H C 0.388 175.634 175.328 -0.136 0.000 1.037 73 H CA -0.156 55.824 56.048 -0.113 0.000 1.168 73 H CB 0.037 29.829 29.762 0.051 0.000 1.497 73 H HN 0.663 nan 8.280 nan 0.000 0.547 74 Q N 0.643 120.415 119.800 -0.046 0.000 2.262 74 Q HA 0.007 4.347 4.340 -0.000 0.000 0.298 74 Q C 0.938 176.898 176.000 -0.066 0.000 1.083 74 Q CA 0.972 56.743 55.803 -0.054 0.000 0.962 74 Q CB 0.179 28.885 28.738 -0.053 0.000 1.104 74 Q HN 0.675 nan 8.270 nan 0.000 0.376 75 G N 2.482 111.250 108.800 -0.054 0.000 2.205 75 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.261 75 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.261 75 G C -0.037 174.860 174.900 -0.005 0.000 0.980 75 G CA 0.076 45.159 45.100 -0.029 0.000 0.632 75 G HN 0.602 nan 8.290 nan 0.000 0.533 76 V N 2.596 122.498 119.914 -0.020 0.000 2.488 76 V HA 0.494 4.613 4.120 -0.000 0.000 0.277 76 V C 1.325 177.491 176.094 0.121 0.000 1.046 76 V CA -0.436 61.924 62.300 0.100 0.000 0.986 76 V CB 1.265 33.172 31.823 0.139 0.000 0.989 76 V HN 0.363 nan 8.190 nan 0.000 0.475 77 L N 2.899 124.254 121.223 0.220 0.000 2.475 77 L HA 0.322 4.662 4.340 -0.000 0.000 0.253 77 L C 0.949 178.075 176.870 0.427 0.000 1.198 77 L CA -0.310 54.668 54.840 0.229 0.000 0.814 77 L CB 0.297 42.443 42.059 0.146 0.000 1.134 77 L HN 0.677 nan 8.230 nan 0.000 0.478 78 E N 0.542 120.924 120.200 0.304 0.000 2.568 78 E HA -0.073 4.277 4.350 -0.000 0.000 0.262 78 E C -1.431 175.282 176.600 0.189 0.000 0.961 78 E CA 0.121 56.644 56.400 0.206 0.000 0.945 78 E CB 0.425 30.148 29.700 0.037 0.000 0.924 78 E HN 0.361 nan 8.360 nan 0.000 0.467 79 Y N 1.510 121.756 120.300 -0.090 0.000 2.587 79 Y HA 0.606 5.156 4.550 -0.000 0.000 0.337 79 Y C -0.778 175.015 175.900 -0.178 0.000 1.065 79 Y CA -1.569 56.378 58.100 -0.255 0.000 1.126 79 Y CB 1.106 39.142 38.460 -0.706 0.000 1.279 79 Y HN 0.222 nan 8.280 nan 0.000 0.489 80 D N 1.040 121.416 120.400 -0.040 0.000 2.342 80 D HA 0.256 4.895 4.640 -0.000 0.000 0.243 80 D C -1.767 174.632 176.300 0.165 0.000 1.019 80 D CA -0.264 53.737 54.000 0.002 0.000 0.864 80 D CB 2.213 43.048 40.800 0.059 0.000 1.315 80 D HN 0.480 nan 8.370 nan 0.000 0.468 81 F N 2.325 122.214 119.950 -0.103 0.000 2.332 81 F HA 0.306 4.832 4.527 -0.000 0.000 0.368 81 F C -0.441 175.258 175.800 -0.168 0.000 1.110 81 F CA -1.145 56.725 58.000 -0.216 0.000 1.087 81 F CB 0.308 39.142 39.000 -0.277 0.000 1.235 81 F HN -0.000 nan 8.300 nan 0.000 0.470 82 N N 7.893 126.518 118.700 -0.126 0.000 2.500 82 N HA 0.232 4.972 4.740 -0.000 0.000 0.236 82 N C -0.231 175.037 175.510 -0.403 0.000 1.022 82 N CA -0.190 52.737 53.050 -0.205 0.000 0.935 82 N CB 1.014 39.454 38.487 -0.078 0.000 1.147 82 N HN 0.641 nan 8.380 nan 0.000 0.512 83 I N -1.248 119.019 120.570 -0.504 0.000 2.472 83 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 83 I C 0.863 176.790 176.117 -0.317 0.000 1.016 83 I CA -0.403 60.567 61.300 -0.551 0.000 1.348 83 I CB 1.314 38.964 38.000 -0.583 0.000 1.417 83 I HN 0.067 nan 8.210 nan 0.000 0.521 84 E N 3.198 123.232 120.200 -0.277 0.000 2.216 84 E HA 0.152 4.502 4.350 -0.000 0.000 0.192 84 E C 0.152 176.504 176.600 -0.414 0.000 0.973 84 E CA 0.918 57.135 56.400 -0.305 0.000 0.851 84 E CB 0.185 29.734 29.700 -0.253 0.000 0.804 84 E HN 0.680 nan 8.360 nan 0.000 0.477 88 N N 1.085 119.888 118.700 0.172 0.000 2.396 88 N HA 0.741 5.481 4.740 -0.000 0.000 0.275 88 N C -1.963 173.612 175.510 0.108 0.000 1.218 88 N CA -0.485 52.610 53.050 0.075 0.000 0.812 88 N CB 2.443 40.948 38.487 0.029 0.000 1.592 88 N HN 1.307 nan 8.380 nan 0.000 0.480 89 A N 0.695 123.558 122.820 0.072 0.000 2.431 89 A HA 0.710 5.030 4.320 -0.000 0.000 0.318 89 A C 1.060 178.665 177.584 0.035 0.000 1.330 89 A CA 0.167 52.240 52.037 0.060 0.000 0.804 89 A CB -0.276 18.764 19.000 0.066 0.000 1.135 89 A HN 1.471 nan 8.150 nan 0.000 0.483 90 G N 2.205 111.023 108.800 0.031 0.000 2.651 90 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.315 90 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.315 90 G C 1.409 176.320 174.900 0.018 0.000 1.258 90 G CA 1.406 46.519 45.100 0.022 0.000 1.002 90 G HN 2.068 nan 8.290 nan 0.000 0.551 91 S N -0.331 115.378 115.700 0.014 0.000 2.631 91 S HA 0.463 4.933 4.470 -0.000 0.000 0.217 91 S C 0.643 175.242 174.600 -0.002 0.000 0.958 91 S CA 1.002 59.207 58.200 0.009 0.000 0.920 91 S CB 0.323 63.531 63.200 0.013 0.000 0.776 91 S HN 1.284 nan 8.310 nan 0.000 0.517 92 L N 2.498 123.719 121.223 -0.003 0.000 2.262 92 L HA 0.572 4.911 4.340 -0.000 0.000 0.288 92 L C -0.878 175.967 176.870 -0.043 0.000 1.035 92 L CA -0.506 54.322 54.840 -0.020 0.000 0.820 92 L CB 1.332 43.386 42.059 -0.008 0.000 1.204 92 L HN 0.073 nan 8.230 nan 0.000 0.424 93 V N 6.097 125.968 119.914 -0.072 0.000 2.427 93 V HA 0.612 4.731 4.120 -0.000 0.000 0.286 93 V C 0.147 176.137 176.094 -0.174 0.000 1.034 93 V CA -0.496 61.740 62.300 -0.107 0.000 0.893 93 V CB 1.606 33.383 31.823 -0.077 0.000 0.982 93 V HN 0.605 nan 8.190 nan 0.000 0.452 97 G N 4.553 113.351 108.800 -0.004 0.000 2.435 97 G HA2 0.393 4.353 3.960 -0.000 0.000 0.296 97 G HA3 0.393 4.353 3.960 -0.000 0.000 0.296 97 G C -2.170 172.770 174.900 0.066 0.000 1.240 97 G CA -0.611 44.408 45.100 -0.134 0.000 0.872 97 G HN 0.455 nan 8.290 nan 0.000 0.480 98 N N -0.316 118.405 118.700 0.034 0.000 2.258 98 N HA 0.436 5.175 4.740 -0.000 0.000 0.299 98 N C -1.728 173.910 175.510 0.215 0.000 1.047 98 N CA -0.310 52.826 53.050 0.143 0.000 0.814 98 N CB 2.381 40.920 38.487 0.086 0.000 1.413 98 N HN 0.356 nan 8.380 nan 0.000 0.478 99 Y N 0.815 121.334 120.300 0.364 0.000 2.350 99 Y HA 0.143 4.693 4.550 -0.000 0.000 0.340 99 Y C 0.714 176.793 175.900 0.299 0.000 1.006 99 Y CA -0.273 58.020 58.100 0.322 0.000 1.166 99 Y CB 0.510 39.144 38.460 0.289 0.000 1.168 99 Y HN 0.398 nan 8.280 nan 0.000 0.502 100 H N 5.007 124.201 119.070 0.207 0.000 2.581 100 H HA 0.379 4.934 4.556 -0.000 0.000 0.308 100 H C -1.574 173.779 175.328 0.041 0.000 1.040 100 H CA -0.768 55.366 56.048 0.143 0.000 1.231 100 H CB 0.442 30.260 29.762 0.093 0.000 1.396 100 H HN 0.544 nan 8.280 nan 0.000 0.467 101 F N 4.150 124.187 119.950 0.144 0.000 2.458 101 F HA 0.351 4.878 4.527 -0.000 0.000 0.336 101 F C -0.008 175.684 175.800 -0.180 0.000 1.114 101 F CA -0.724 57.267 58.000 -0.015 0.000 0.987 101 F CB 1.798 40.783 39.000 -0.024 0.000 1.130 101 F HN 0.395 nan 8.300 nan 0.000 0.458 102 K N 2.432 122.818 120.400 -0.024 0.000 2.507 102 K HA 0.770 5.090 4.320 -0.000 0.000 0.251 102 K C -0.494 176.117 176.600 0.018 0.000 0.943 102 K CA -0.423 55.836 56.287 -0.047 0.000 0.794 102 K CB 1.896 34.328 32.500 -0.112 0.000 1.188 102 K HN 0.894 nan 8.250 nan 0.000 0.428 103 G N 2.940 111.746 108.800 0.011 0.000 2.352 103 G HA2 0.074 4.034 3.960 -0.000 0.000 0.283 103 G HA3 0.074 4.034 3.960 -0.000 0.000 0.283 103 G C -3.170 171.751 174.900 0.035 0.000 1.308 103 G CA -1.062 44.062 45.100 0.040 0.000 0.892 103 G HN 0.376 nan 8.290 nan 0.000 0.504 104 P HA 0.251 nan 4.420 nan 0.000 0.264 104 P C 0.863 178.217 177.300 0.091 0.000 1.183 104 P CA 1.026 64.158 63.100 0.053 0.000 0.763 104 P CB 0.796 32.525 31.700 0.047 0.000 0.807 105 G N 2.105 110.952 108.800 0.079 0.000 3.189 105 G HA2 -0.053 3.906 3.960 -0.000 0.000 0.225 105 G HA3 -0.053 3.906 3.960 -0.000 0.000 0.225 105 G C 1.073 176.066 174.900 0.155 0.000 1.159 105 G CA -0.019 45.165 45.100 0.139 0.000 0.763 105 G HN 0.353 nan 8.290 nan 0.000 0.549 106 E N 0.689 120.937 120.200 0.080 0.000 2.086 106 E HA -0.163 4.187 4.350 -0.000 0.000 0.200 106 E C 2.425 179.007 176.600 -0.030 0.000 1.012 106 E CA 1.114 57.526 56.400 0.020 0.000 0.812 106 E CB 0.010 29.706 29.700 -0.007 0.000 0.743 106 E HN 0.240 nan 8.360 nan 0.000 0.453 107 Q N -1.022 118.722 119.800 -0.092 0.000 2.436 107 Q HA -0.033 4.307 4.340 -0.000 0.000 0.209 107 Q C 0.924 176.632 176.000 -0.486 0.000 0.965 107 Q CA 0.728 56.333 55.803 -0.330 0.000 0.910 107 Q CB 0.089 28.497 28.738 -0.550 0.000 0.980 107 Q HN 0.369 nan 8.270 nan 0.000 0.491 108 F N -0.655 119.210 119.950 -0.141 0.000 2.641 108 F HA 0.301 4.828 4.527 -0.000 0.000 0.302 108 F C 1.331 177.085 175.800 -0.076 0.000 1.098 108 F CA 0.251 58.176 58.000 -0.125 0.000 1.318 108 F CB 0.565 39.489 39.000 -0.127 0.000 1.035 108 F HN 0.090 nan 8.300 nan 0.000 0.551 109 G N 0.678 109.504 108.800 0.043 0.000 2.147 109 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 109 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 109 G C 0.328 175.253 174.900 0.042 0.000 1.005 109 G CA -0.170 44.946 45.100 0.025 0.000 0.713 109 G HN 0.171 nan 8.290 nan 0.000 0.515 110 K N 0.636 121.073 120.400 0.062 0.000 3.022 110 K HA 0.289 4.609 4.320 -0.000 0.000 0.178 110 K C -2.600 174.022 176.600 0.037 0.000 1.089 110 K CA -1.566 54.749 56.287 0.047 0.000 0.916 110 K CB 1.983 34.514 32.500 0.051 0.000 1.159 110 K HN 0.326 nan 8.250 nan 0.000 0.592 111 P HA 0.003 nan 4.420 nan 0.000 0.268 111 P C 0.816 178.124 177.300 0.014 0.000 1.205 111 P CA 0.838 63.947 63.100 0.016 0.000 0.771 111 P CB 0.761 32.464 31.700 0.005 0.000 0.858 112 G N 1.848 110.656 108.800 0.014 0.000 2.184 112 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.264 112 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.264 112 G C 0.037 174.945 174.900 0.012 0.000 0.975 112 G CA 0.303 45.410 45.100 0.011 0.000 0.642 112 G HN 0.601 nan 8.290 nan 0.000 0.536 113 K N -0.410 119.999 120.400 0.015 0.000 2.295 113 K HA 0.735 5.055 4.320 -0.000 0.000 0.239 113 K C -0.107 176.500 176.600 0.011 0.000 0.991 113 K CA -1.190 55.104 56.287 0.012 0.000 0.845 113 K CB 1.564 34.070 32.500 0.010 0.000 1.197 113 K HN 0.005 nan 8.250 nan 0.000 0.441 114 I N 3.303 123.876 120.570 0.005 0.000 2.336 114 I HA 0.263 4.433 4.170 -0.000 0.000 0.292 114 I C -0.001 176.103 176.117 -0.022 0.000 0.991 114 I CA -0.724 60.575 61.300 -0.002 0.000 1.227 114 I CB 0.605 38.608 38.000 0.005 0.000 1.366 114 I HN 0.549 nan 8.210 nan 0.000 0.466 115 I N 3.141 123.675 120.570 -0.060 0.000 2.750 115 I HA 0.713 4.883 4.170 -0.000 0.000 0.308 115 I C -0.562 175.492 176.117 -0.105 0.000 1.016 115 I CA -0.364 60.865 61.300 -0.117 0.000 1.098 115 I CB 1.817 39.667 38.000 -0.249 0.000 1.279 115 I HN 0.331 nan 8.210 nan 0.000 0.454 116 D N 3.278 123.635 120.400 -0.073 0.000 2.602 116 D HA 0.545 5.185 4.640 -0.000 0.000 0.245 116 D C -1.434 174.891 176.300 0.043 0.000 1.325 116 D CA -0.121 53.896 54.000 0.027 0.000 0.952 116 D CB 1.879 42.730 40.800 0.085 0.000 1.317 116 D HN 0.728 nan 8.370 nan 0.000 0.577 117 V N 0.419 120.390 119.914 0.095 0.000 2.876 117 V HA 1.020 5.140 4.120 -0.000 0.000 0.312 117 V C -0.822 175.439 176.094 0.278 0.000 1.085 117 V CA -1.024 61.345 62.300 0.115 0.000 0.945 117 V CB 1.684 33.511 31.823 0.006 0.000 1.017 117 V HN 0.626 nan 8.190 nan 0.000 0.428 118 A N 5.051 127.985 122.820 0.190 0.000 2.410 118 A HA 0.859 5.179 4.320 -0.000 0.000 0.289 118 A C -0.730 176.967 177.584 0.189 0.000 1.200 118 A CA -0.459 51.690 52.037 0.186 0.000 0.751 118 A CB 0.522 19.533 19.000 0.019 0.000 1.161 118 A HN 0.914 nan 8.150 nan 0.000 0.459 119 I N 3.853 124.590 120.570 0.279 0.000 2.328 119 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 119 I C -2.413 173.849 176.117 0.242 0.000 1.012 119 I CA -2.278 59.174 61.300 0.252 0.000 1.195 119 I CB 2.033 40.222 38.000 0.314 0.000 1.350 119 I HN 0.349 nan 8.210 nan 0.000 0.464 120 P HA 0.224 nan 4.420 nan 0.000 0.268 120 P C -0.734 176.668 177.300 0.171 0.000 1.205 120 P CA 0.004 63.191 63.100 0.145 0.000 0.771 120 P CB 0.865 32.622 31.700 0.096 0.000 0.858 121 A N 2.011 124.954 122.820 0.205 0.000 2.608 121 A HA 0.616 4.936 4.320 -0.000 0.000 0.292 121 A C -1.596 176.127 177.584 0.233 0.000 1.066 121 A CA -0.479 51.699 52.037 0.234 0.000 0.676 121 A CB 1.089 20.337 19.000 0.412 0.000 1.277 121 A HN 0.252 nan 8.150 nan 0.000 0.413 122 V N 0.957 120.985 119.914 0.191 0.000 2.540 122 V HA 0.748 4.868 4.120 -0.000 0.000 0.302 122 V C -0.291 175.906 176.094 0.171 0.000 1.035 122 V CA -0.331 62.073 62.300 0.173 0.000 0.873 122 V CB 1.919 33.800 31.823 0.096 0.000 0.992 122 V HN 0.937 nan 8.190 nan 0.000 0.428 123 T N 3.261 117.929 114.554 0.190 0.000 2.841 123 T HA 0.559 4.909 4.350 -0.000 0.000 0.285 123 T C -0.252 174.471 174.700 0.038 0.000 0.991 123 T CA -0.510 61.672 62.100 0.137 0.000 0.966 123 T CB 1.531 70.492 68.868 0.154 0.000 0.962 123 T HN 0.857 nan 8.240 nan 0.000 0.438 124 S N 3.478 119.169 115.700 -0.014 0.000 2.532 124 S HA 0.841 5.311 4.470 -0.000 0.000 0.301 124 S C -0.860 173.680 174.600 -0.100 0.000 1.083 124 S CA -0.957 57.204 58.200 -0.065 0.000 1.025 124 S CB 0.862 64.028 63.200 -0.057 0.000 1.056 124 S HN 0.558 nan 8.310 nan 0.000 0.494 125 L N 1.816 122.967 121.223 -0.121 0.000 2.381 125 L HA 0.609 4.949 4.340 -0.000 0.000 0.274 125 L C -0.558 176.264 176.870 -0.081 0.000 0.988 125 L CA -0.904 53.852 54.840 -0.141 0.000 0.824 125 L CB 2.027 43.941 42.059 -0.242 0.000 1.263 125 L HN 0.625 nan 8.230 nan 0.000 0.410 126 K N 4.016 124.392 120.400 -0.040 0.000 2.234 126 K HA 0.650 4.970 4.320 -0.000 0.000 0.277 126 K C -1.242 175.353 176.600 -0.009 0.000 1.038 126 K CA -0.077 56.202 56.287 -0.013 0.000 0.888 126 K CB 0.733 33.241 32.500 0.013 0.000 1.091 126 K HN 0.487 nan 8.250 nan 0.000 0.467 127 L N 2.795 124.015 121.223 -0.005 0.000 2.331 127 L HA 0.492 4.832 4.340 -0.000 0.000 0.275 127 L C 0.129 177.017 176.870 0.030 0.000 1.022 127 L CA -1.086 53.761 54.840 0.012 0.000 0.812 127 L CB 1.556 43.621 42.059 0.009 0.000 1.257 127 L HN 0.706 nan 8.230 nan 0.000 0.435 131 N N 1.275 119.980 118.700 0.009 0.000 2.280 131 N HA 0.152 4.892 4.740 -0.000 0.000 0.192 131 N C 0.090 175.593 175.510 -0.013 0.000 1.109 131 N CA 0.397 53.447 53.050 0.000 0.000 0.855 131 N CB 0.403 38.897 38.487 0.012 0.000 0.974 131 N HN 0.273 nan 8.380 nan 0.000 0.482 132 R N 0.835 121.335 120.500 0.000 0.000 3.422 132 R HA -0.180 4.160 4.340 -0.000 0.000 0.267 132 R C -0.906 175.407 176.300 0.022 0.000 1.074 132 R CA 0.631 56.726 56.100 -0.009 0.000 0.718 132 R CB -1.102 29.138 30.300 -0.100 0.000 1.157 132 R HN 0.272 nan 8.270 nan 0.000 0.440 133 R N -0.635 119.921 120.500 0.094 0.000 2.807 133 R HA 0.466 4.806 4.340 -0.000 0.000 0.276 133 R C -0.630 175.772 176.300 0.169 0.000 0.979 133 R CA -0.948 55.252 56.100 0.166 0.000 0.928 133 R CB 2.215 32.591 30.300 0.128 0.000 1.191 133 R HN -0.053 nan 8.270 nan 0.000 0.471 134 V N 2.117 122.152 119.914 0.201 0.000 2.385 134 V HA 0.050 4.170 4.120 -0.000 0.000 0.269 134 V C 1.466 177.669 176.094 0.181 0.000 1.043 134 V CA 0.071 62.423 62.300 0.085 0.000 0.906 134 V CB 1.105 32.859 31.823 -0.115 0.000 0.995 134 V HN 1.036 nan 8.190 nan 0.000 0.467 135 T N 1.151 115.772 114.554 0.112 0.000 2.978 135 T HA 0.106 4.456 4.350 -0.000 0.000 0.262 135 T C 0.503 175.270 174.700 0.112 0.000 1.063 135 T CA 0.450 62.616 62.100 0.110 0.000 1.140 135 T CB 0.313 69.226 68.868 0.074 0.000 0.886 135 T HN 0.601 nan 8.240 nan 0.000 0.470 136 E N 0.076 120.340 120.200 0.106 0.000 2.307 136 E HA 0.257 4.606 4.350 -0.000 0.000 0.280 136 E C -1.834 174.855 176.600 0.148 0.000 0.900 136 E CA -0.681 55.795 56.400 0.126 0.000 0.790 136 E CB 1.362 31.120 29.700 0.097 0.000 1.261 136 E HN 0.602 nan 8.360 nan 0.000 0.405 137 H N 3.900 123.020 119.070 0.083 0.000 2.541 137 H HA 0.503 5.058 4.556 -0.000 0.000 0.316 137 H C -1.279 174.006 175.328 -0.071 0.000 1.043 137 H CA -0.811 55.279 56.048 0.069 0.000 1.232 137 H CB 0.987 30.927 29.762 0.297 0.000 1.406 137 H HN 0.143 nan 8.280 nan 0.000 0.469 138 V N 5.669 125.700 119.914 0.196 0.000 2.417 138 V HA 0.165 4.285 4.120 -0.000 0.000 0.291 138 V C -0.386 175.757 176.094 0.081 0.000 1.024 138 V CA -0.754 61.566 62.300 0.033 0.000 0.861 138 V CB 1.493 33.292 31.823 -0.041 0.000 0.985 138 V HN 0.846 nan 8.190 nan 0.000 0.436 139 D N 4.144 124.528 120.400 -0.028 0.000 2.192 139 D HA 0.603 5.243 4.640 -0.000 0.000 0.246 139 D C -0.575 175.729 176.300 0.005 0.000 1.042 139 D CA -0.137 53.900 54.000 0.063 0.000 0.847 139 D CB 2.248 43.114 40.800 0.109 0.000 1.186 139 D HN 0.355 nan 8.370 nan 0.000 0.461 140 L N 3.657 124.906 121.223 0.043 0.000 2.384 140 L HA 0.383 4.723 4.340 -0.000 0.000 0.261 140 L C -0.659 176.226 176.870 0.026 0.000 1.024 140 L CA -0.634 54.218 54.840 0.020 0.000 0.899 140 L CB 0.886 42.953 42.059 0.014 0.000 1.243 140 L HN 0.139 nan 8.230 nan 0.000 0.449 141 I N 1.434 121.970 120.570 -0.057 0.000 2.392 141 I HA 0.168 4.338 4.170 -0.000 0.000 0.295 141 I C 0.302 176.251 176.117 -0.280 0.000 0.985 141 I CA -0.304 60.858 61.300 -0.230 0.000 1.221 141 I CB 1.711 39.322 38.000 -0.648 0.000 1.366 141 I HN 0.441 nan 8.210 nan 0.000 0.467 142 D N 5.449 125.765 120.400 -0.139 0.000 2.551 142 D HA 0.041 4.681 4.640 -0.000 0.000 0.223 142 D C 0.804 177.086 176.300 -0.031 0.000 1.144 142 D CA -0.049 53.930 54.000 -0.035 0.000 1.025 142 D CB 0.076 40.897 40.800 0.036 0.000 1.085 142 D HN 0.282 nan 8.370 nan 0.000 0.506 143 Y N 1.008 121.364 120.300 0.094 0.000 2.293 143 Y HA -0.155 4.395 4.550 -0.000 0.000 0.291 143 Y C 2.321 178.264 175.900 0.070 0.000 1.137 143 Y CA 0.849 58.998 58.100 0.082 0.000 1.202 143 Y CB -0.266 38.231 38.460 0.063 0.000 0.990 143 Y HN 0.339 nan 8.280 nan 0.000 0.537 144 Q N 0.365 120.285 119.800 0.200 0.000 2.124 144 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 144 Q C 0.947 177.012 176.000 0.108 0.000 0.977 144 Q CA 1.354 57.236 55.803 0.133 0.000 0.850 144 Q CB -0.525 28.273 28.738 0.099 0.000 0.901 144 Q HN 0.285 nan 8.270 nan 0.000 0.429 148 D N 1.978 122.420 120.400 0.069 0.000 2.117 148 D HA -0.053 4.587 4.640 -0.000 0.000 0.197 148 D C 1.895 178.222 176.300 0.045 0.000 0.987 148 D CA 1.382 55.413 54.000 0.052 0.000 0.829 148 D CB -0.254 40.575 40.800 0.050 0.000 0.961 148 D HN 0.598 nan 8.370 nan 0.000 0.460 149 Q N -0.042 119.788 119.800 0.050 0.000 2.079 149 Q HA -0.012 4.328 4.340 -0.000 0.000 0.200 149 Q C 2.498 178.515 176.000 0.029 0.000 0.974 149 Q CA 0.606 56.432 55.803 0.038 0.000 0.840 149 Q CB -0.041 28.723 28.738 0.043 0.000 0.898 149 Q HN 0.285 nan 8.270 nan 0.000 0.430 150 L N 0.540 121.786 121.223 0.038 0.000 2.131 150 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 150 L C 1.380 178.267 176.870 0.030 0.000 1.092 150 L CA 0.058 54.918 54.840 0.032 0.000 0.759 150 L CB -0.589 41.507 42.059 0.062 0.000 0.903 150 L HN 0.132 nan 8.230 nan 0.000 0.435 153 Q N 0.000 119.806 119.800 0.010 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 153 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481