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 2fhq_1_A DATA FIRST_RESID 3 DATA SEQUENCE TKTXKEKAVE LLQKCEVVTL ASVNKEGYPR PVPXSKIAAE GISTIWXSTG DATA SEQUENCE ADSLKTIDFL SNPKAGLCFQ EKGDSVALXG EVEVVTDEKL KQELWQDWFI DATA SEQUENCE EHFPGGPTDP GYVLLKFTAN HATYWIEGTF IHKKL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.682 174.700 -0.029 0.000 1.109 3 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 3 T CB 0.000 68.852 68.868 -0.026 0.000 0.612 4 K N 2.551 122.929 120.400 -0.036 0.000 2.172 4 K HA 0.657 4.977 4.320 -0.001 0.000 0.276 4 K C 1.123 177.684 176.600 -0.066 0.000 1.013 4 K CA -0.452 55.809 56.287 -0.043 0.000 0.913 4 K CB 1.205 33.681 32.500 -0.040 0.000 1.055 4 K HN 0.896 nan 8.250 nan 0.000 0.461 8 E N 1.515 121.697 120.200 -0.029 0.000 2.110 8 E HA -0.117 4.232 4.350 -0.001 0.000 0.193 8 E C 1.242 177.845 176.600 0.005 0.000 0.988 8 E CA 1.089 57.488 56.400 -0.002 0.000 0.804 8 E CB 0.154 29.843 29.700 -0.017 0.000 0.745 8 E HN 0.178 nan 8.360 nan 0.000 0.458 9 K N 0.546 120.926 120.400 -0.033 0.000 2.057 9 K HA -0.098 4.221 4.320 -0.001 0.000 0.207 9 K C 2.183 178.822 176.600 0.066 0.000 1.049 9 K CA 1.092 57.370 56.287 -0.014 0.000 0.931 9 K CB -0.264 32.194 32.500 -0.071 0.000 0.714 9 K HN 0.078 nan 8.250 nan 0.000 0.440 10 A N 1.344 124.239 122.820 0.125 0.000 1.930 10 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 10 A C 2.520 180.281 177.584 0.296 0.000 1.175 10 A CA 1.360 53.583 52.037 0.310 0.000 0.627 10 A CB -0.639 18.662 19.000 0.500 0.000 0.815 10 A HN 0.055 nan 8.150 nan 0.000 0.443 11 V N 0.173 120.197 119.914 0.182 0.000 2.287 11 V HA -0.296 3.824 4.120 -0.001 0.000 0.248 11 V C 2.433 178.571 176.094 0.074 0.000 1.053 11 V CA 2.319 64.686 62.300 0.112 0.000 1.027 11 V CB -0.874 30.997 31.823 0.080 0.000 0.646 11 V HN 0.620 nan 8.190 nan 0.000 0.447 12 E N -0.393 119.849 120.200 0.069 0.000 2.085 12 E HA -0.228 4.122 4.350 -0.001 0.000 0.194 12 E C 2.253 178.891 176.600 0.062 0.000 0.994 12 E CA 1.214 57.642 56.400 0.048 0.000 0.801 12 E CB -0.196 29.523 29.700 0.032 0.000 0.743 12 E HN 0.293 nan 8.360 nan 0.000 0.453 13 L N 0.853 122.149 121.223 0.121 0.000 2.012 13 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 13 L C 2.411 179.366 176.870 0.142 0.000 1.073 13 L CA 1.307 56.254 54.840 0.179 0.000 0.748 13 L CB -0.926 41.326 42.059 0.321 0.000 0.891 13 L HN 0.222 nan 8.230 nan 0.000 0.431 14 L N -0.077 121.171 121.223 0.042 0.000 2.017 14 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 14 L C 2.565 179.329 176.870 -0.177 0.000 1.073 14 L CA 1.638 56.263 54.840 -0.358 0.000 0.745 14 L CB -0.712 41.034 42.059 -0.522 0.000 0.894 14 L HN 0.350 nan 8.230 nan 0.000 0.432 15 Q N -0.728 119.029 119.800 -0.071 0.000 2.308 15 Q HA -0.242 4.097 4.340 -0.001 0.000 0.209 15 Q C 1.854 177.838 176.000 -0.026 0.000 0.985 15 Q CA 1.651 57.432 55.803 -0.037 0.000 0.881 15 Q CB -0.089 28.644 28.738 -0.008 0.000 0.917 15 Q HN 0.534 nan 8.270 nan 0.000 0.443 16 K N -0.848 119.543 120.400 -0.015 0.000 2.361 16 K HA 0.088 4.407 4.320 -0.001 0.000 0.196 16 K C 0.109 176.706 176.600 -0.005 0.000 1.039 16 K CA -0.052 56.234 56.287 -0.001 0.000 1.001 16 K CB 0.604 33.115 32.500 0.018 0.000 0.795 16 K HN 0.083 nan 8.250 nan 0.000 0.495 17 C N 2.487 121.771 119.300 -0.027 0.000 2.330 17 C HA 0.213 4.673 4.460 -0.001 0.000 0.344 17 C C 1.273 176.236 174.990 -0.044 0.000 1.273 17 C CA -0.828 58.176 59.018 -0.023 0.000 1.879 17 C CB 0.923 28.652 27.740 -0.019 0.000 2.376 17 C HN 0.407 nan 8.230 nan 0.000 0.534 18 E N 1.118 121.303 120.200 -0.026 0.000 2.415 18 E HA 0.110 4.459 4.350 -0.001 0.000 0.197 18 E C 0.217 176.805 176.600 -0.019 0.000 1.007 18 E CA 0.451 56.836 56.400 -0.025 0.000 0.890 18 E CB -0.054 29.622 29.700 -0.042 0.000 0.891 18 E HN 0.462 nan 8.360 nan 0.000 0.496 19 V N 1.891 121.797 119.914 -0.013 0.000 2.680 19 V HA 0.456 4.576 4.120 -0.001 0.000 0.309 19 V C -0.123 175.990 176.094 0.031 0.000 1.052 19 V CA -1.004 61.297 62.300 0.002 0.000 0.908 19 V CB 2.176 33.994 31.823 -0.009 0.000 1.001 19 V HN 0.092 nan 8.190 nan 0.000 0.431 20 V N 1.357 121.294 119.914 0.038 0.000 3.141 20 V HA 0.802 4.921 4.120 -0.001 0.000 0.312 20 V C -0.409 175.719 176.094 0.056 0.000 1.157 20 V CA -0.581 61.761 62.300 0.071 0.000 1.041 20 V CB 2.324 34.165 31.823 0.029 0.000 1.071 20 V HN 0.741 nan 8.190 nan 0.000 0.441 21 T N 3.635 118.225 114.554 0.061 0.000 2.779 21 T HA 0.692 5.041 4.350 -0.001 0.000 0.280 21 T C -0.788 173.924 174.700 0.020 0.000 0.987 21 T CA -0.090 62.035 62.100 0.042 0.000 0.966 21 T CB 1.109 70.004 68.868 0.045 0.000 0.933 21 T HN 0.852 nan 8.240 nan 0.000 0.442 22 L N 3.493 124.738 121.223 0.037 0.000 2.322 22 L HA 0.848 5.188 4.340 -0.001 0.000 0.281 22 L C -0.578 176.357 176.870 0.109 0.000 1.014 22 L CA -0.585 54.290 54.840 0.057 0.000 0.815 22 L CB 1.016 43.137 42.059 0.103 0.000 1.247 22 L HN 0.745 nan 8.230 nan 0.000 0.421 23 A N 3.285 126.189 122.820 0.140 0.000 2.342 23 A HA 0.842 5.161 4.320 -0.001 0.000 0.323 23 A C -0.419 177.286 177.584 0.201 0.000 1.125 23 A CA -0.096 52.019 52.037 0.130 0.000 0.785 23 A CB 1.110 20.165 19.000 0.092 0.000 1.221 23 A HN 0.854 nan 8.150 nan 0.000 0.463 24 S N 0.408 116.117 115.700 0.015 0.000 2.739 24 S HA 0.804 5.274 4.470 -0.001 0.000 0.306 24 S C -0.591 173.963 174.600 -0.077 0.000 1.115 24 S CA -0.689 57.402 58.200 -0.180 0.000 0.985 24 S CB 1.369 64.074 63.200 -0.825 0.000 1.133 24 S HN 0.840 nan 8.310 nan 0.000 0.541 25 V N 3.052 122.919 119.914 -0.079 0.000 2.417 25 V HA 0.426 4.545 4.120 -0.001 0.000 0.291 25 V C 0.074 176.134 176.094 -0.057 0.000 1.024 25 V CA -0.933 61.348 62.300 -0.031 0.000 0.861 25 V CB 0.891 32.714 31.823 -0.001 0.000 0.985 25 V HN 1.018 nan 8.190 nan 0.000 0.436 26 N N 4.722 123.415 118.700 -0.013 0.000 2.327 26 N HA 0.131 4.870 4.740 -0.001 0.000 0.257 26 N C 0.941 176.460 175.510 0.016 0.000 1.281 26 N CA -0.426 52.619 53.050 -0.008 0.000 0.942 26 N CB 0.471 38.969 38.487 0.019 0.000 1.199 26 N HN 0.671 nan 8.380 nan 0.000 0.532 27 K N -0.985 119.425 120.400 0.016 0.000 2.280 27 K HA -0.077 4.243 4.320 -0.001 0.000 0.202 27 K C 0.900 177.520 176.600 0.034 0.000 1.047 27 K CA 1.416 57.715 56.287 0.019 0.000 0.942 27 K CB -0.114 32.395 32.500 0.015 0.000 0.739 27 K HN 0.622 nan 8.250 nan 0.000 0.457 28 E N 0.100 120.349 120.200 0.082 0.000 2.489 28 E HA 0.046 4.395 4.350 -0.001 0.000 0.193 28 E C 0.468 177.072 176.600 0.007 0.000 1.057 28 E CA 0.277 56.743 56.400 0.111 0.000 0.866 28 E CB 0.300 30.156 29.700 0.260 0.000 0.916 28 E HN 0.619 nan 8.360 nan 0.000 0.500 29 G N 0.590 109.376 108.800 -0.023 0.000 2.157 29 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.239 29 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.239 29 G C -0.316 174.462 174.900 -0.204 0.000 0.982 29 G CA -0.236 44.785 45.100 -0.132 0.000 0.650 29 G HN 0.230 nan 8.290 nan 0.000 0.527 30 Y N 1.939 122.225 120.300 -0.024 0.000 2.316 30 Y HA 0.480 5.029 4.550 -0.002 0.000 0.331 30 Y C -1.531 174.352 175.900 -0.028 0.000 1.083 30 Y CA -1.948 56.138 58.100 -0.024 0.000 1.206 30 Y CB 1.289 39.734 38.460 -0.024 0.000 1.195 30 Y HN 0.024 nan 8.280 nan 0.000 0.497 31 P HA 0.271 nan 4.420 nan 0.000 0.279 31 P C -0.963 176.378 177.300 0.068 0.000 1.239 31 P CA -0.591 62.547 63.100 0.064 0.000 0.789 31 P CB 1.043 32.770 31.700 0.044 0.000 0.933 32 R N 2.995 123.513 120.500 0.031 0.000 2.487 32 R HA 0.347 4.686 4.340 -0.001 0.000 0.288 32 R C -2.384 173.927 176.300 0.018 0.000 1.394 32 R CA -1.778 54.331 56.100 0.014 0.000 1.155 32 R CB 1.642 31.929 30.300 -0.022 0.000 1.156 32 R HN 0.420 nan 8.270 nan 0.000 0.553 33 P HA 0.140 nan 4.420 nan 0.000 0.281 33 P C -0.695 176.625 177.300 0.032 0.000 1.252 33 P CA -0.245 62.877 63.100 0.036 0.000 0.778 33 P CB 1.848 33.568 31.700 0.034 0.000 0.895 34 V N 5.132 125.070 119.914 0.041 0.000 2.808 34 V HA 0.487 4.606 4.120 -0.001 0.000 0.308 34 V C -2.453 173.666 176.094 0.043 0.000 1.099 34 V CA -2.602 59.721 62.300 0.038 0.000 0.920 34 V CB 2.451 34.297 31.823 0.040 0.000 1.014 34 V HN 0.435 nan 8.190 nan 0.000 0.425 38 K N 3.514 123.987 120.400 0.123 0.000 2.284 38 K HA 0.330 4.649 4.320 -0.001 0.000 0.287 38 K C 1.137 177.853 176.600 0.192 0.000 1.081 38 K CA -0.430 55.932 56.287 0.125 0.000 0.910 38 K CB 0.025 32.541 32.500 0.027 0.000 1.088 38 K HN 0.772 nan 8.250 nan 0.000 0.478 39 I N 0.962 121.694 120.570 0.270 0.000 2.703 39 I HA 0.204 4.373 4.170 -0.001 0.000 0.259 39 I C 0.349 176.581 176.117 0.191 0.000 1.151 39 I CA 0.207 61.671 61.300 0.273 0.000 1.470 39 I CB 0.268 38.484 38.000 0.360 0.000 1.112 39 I HN 0.451 nan 8.210 nan 0.000 0.437 40 A N 0.630 123.596 122.820 0.244 0.000 2.608 40 A HA 0.857 5.176 4.320 -0.001 0.000 0.292 40 A C -1.430 176.334 177.584 0.300 0.000 1.066 40 A CA -0.053 52.116 52.037 0.220 0.000 0.676 40 A CB 1.146 20.237 19.000 0.153 0.000 1.277 40 A HN 0.586 nan 8.150 nan 0.000 0.413 41 A N 0.410 123.361 122.820 0.218 0.000 2.549 41 A HA 0.758 5.077 4.320 -0.001 0.000 0.297 41 A C -1.224 176.454 177.584 0.158 0.000 1.061 41 A CA -0.426 51.719 52.037 0.180 0.000 0.690 41 A CB 1.205 20.237 19.000 0.054 0.000 1.287 41 A HN 0.725 nan 8.150 nan 0.000 0.402 42 E N 1.423 121.716 120.200 0.154 0.000 2.101 42 E HA 0.487 4.836 4.350 -0.001 0.000 0.260 42 E C 0.912 177.565 176.600 0.088 0.000 0.897 42 E CA 0.226 56.699 56.400 0.122 0.000 0.744 42 E CB 1.402 31.189 29.700 0.145 0.000 1.140 42 E HN 1.527 nan 8.360 nan 0.000 0.419 43 G N 3.456 112.300 108.800 0.072 0.000 2.634 43 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.309 43 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.309 43 G C 0.784 175.730 174.900 0.077 0.000 1.265 43 G CA 0.598 45.741 45.100 0.071 0.000 0.998 43 G HN 0.746 nan 8.290 nan 0.000 0.551 44 I N -2.413 118.225 120.570 0.114 0.000 3.976 44 I HA 0.445 4.615 4.170 -0.001 0.000 0.337 44 I C 1.944 178.156 176.117 0.157 0.000 1.359 44 I CA 1.007 62.399 61.300 0.153 0.000 1.098 44 I CB 0.699 38.849 38.000 0.251 0.000 1.027 44 I HN 0.215 nan 8.210 nan 0.000 0.394 45 S N 0.818 116.585 115.700 0.110 0.000 2.395 45 S HA 0.060 4.530 4.470 -0.001 0.000 0.225 45 S C 0.819 175.446 174.600 0.046 0.000 1.027 45 S CA 1.037 59.282 58.200 0.076 0.000 0.965 45 S CB -0.030 63.201 63.200 0.052 0.000 0.812 45 S HN 0.574 nan 8.310 nan 0.000 0.482 46 T N 1.647 116.226 114.554 0.041 0.000 2.881 46 T HA 0.655 5.004 4.350 -0.001 0.000 0.290 46 T C -0.873 173.804 174.700 -0.038 0.000 1.000 46 T CA -0.359 61.709 62.100 -0.054 0.000 0.978 46 T CB 1.569 70.384 68.868 -0.088 0.000 0.997 46 T HN 0.026 nan 8.240 nan 0.000 0.443 47 I N 2.142 122.659 120.570 -0.088 0.000 2.533 47 I HA 0.529 4.699 4.170 -0.001 0.000 0.290 47 I C -0.999 175.038 176.117 -0.133 0.000 1.056 47 I CA -0.789 60.494 61.300 -0.028 0.000 1.057 47 I CB 2.052 40.065 38.000 0.020 0.000 1.240 47 I HN 0.574 nan 8.210 nan 0.000 0.423 51 T N -0.338 114.329 114.554 0.189 0.000 2.749 51 T HA 0.671 5.021 4.350 -0.001 0.000 0.310 51 T C 0.082 174.953 174.700 0.285 0.000 1.496 51 T CA 0.007 62.238 62.100 0.219 0.000 1.006 51 T CB 1.017 69.991 68.868 0.176 0.000 1.457 51 T HN 1.751 nan 8.240 nan 0.000 0.497 52 G N 0.530 109.508 108.800 0.297 0.000 2.483 52 G HA2 0.503 4.463 3.960 -0.001 0.000 0.248 52 G HA3 0.503 4.463 3.960 -0.001 0.000 0.248 52 G C 1.252 176.240 174.900 0.145 0.000 1.248 52 G CA 0.132 45.403 45.100 0.285 0.000 0.838 52 G HN 1.050 nan 8.290 nan 0.000 0.566 53 A N 0.773 123.653 122.820 0.100 0.000 2.070 53 A HA -0.016 4.304 4.320 -0.001 0.000 0.220 53 A C 1.692 179.318 177.584 0.070 0.000 1.159 53 A CA 1.874 53.947 52.037 0.060 0.000 0.656 53 A CB -0.006 19.014 19.000 0.033 0.000 0.800 53 A HN 0.540 nan 8.150 nan 0.000 0.453 54 D N -0.704 119.747 120.400 0.084 0.000 2.424 54 D HA 0.133 4.773 4.640 -0.001 0.000 0.220 54 D C 0.590 176.931 176.300 0.069 0.000 1.150 54 D CA 0.499 54.541 54.000 0.069 0.000 0.831 54 D CB 0.045 40.883 40.800 0.064 0.000 0.981 54 D HN 0.390 nan 8.370 nan 0.000 0.500 55 S N -0.813 114.938 115.700 0.085 0.000 2.584 55 S HA 0.103 4.573 4.470 -0.001 0.000 0.270 55 S C 1.723 176.351 174.600 0.047 0.000 1.346 55 S CA -0.580 57.666 58.200 0.076 0.000 1.018 55 S CB 1.018 64.278 63.200 0.101 0.000 0.899 55 S HN 0.180 nan 8.310 nan 0.000 0.542 56 L N 0.926 122.164 121.223 0.025 0.000 2.079 56 L HA -0.137 4.202 4.340 -0.001 0.000 0.210 56 L C 2.726 179.567 176.870 -0.049 0.000 1.081 56 L CA 1.306 56.139 54.840 -0.010 0.000 0.752 56 L CB -0.615 41.432 42.059 -0.019 0.000 0.896 56 L HN 0.676 nan 8.230 nan 0.000 0.433 57 K N -0.169 120.214 120.400 -0.028 0.000 2.009 57 K HA -0.145 4.175 4.320 -0.001 0.000 0.210 57 K C 2.165 178.767 176.600 0.003 0.000 1.049 57 K CA 1.991 58.233 56.287 -0.076 0.000 0.929 57 K CB -0.718 31.845 32.500 0.106 0.000 0.714 57 K HN 0.309 nan 8.250 nan 0.000 0.440 58 T N 2.131 116.757 114.554 0.121 0.000 2.684 58 T HA -0.120 4.230 4.350 -0.001 0.000 0.267 58 T C 2.090 176.845 174.700 0.092 0.000 1.036 58 T CA 1.306 63.501 62.100 0.158 0.000 1.148 58 T CB -0.225 68.716 68.868 0.123 0.000 0.863 58 T HN 0.146 nan 8.240 nan 0.000 0.436 59 I N 1.210 121.800 120.570 0.032 0.000 2.179 59 I HA -0.200 3.969 4.170 -0.001 0.000 0.242 59 I C 2.363 178.468 176.117 -0.020 0.000 1.088 59 I CA 1.271 62.578 61.300 0.012 0.000 1.357 59 I CB -0.392 37.609 38.000 0.002 0.000 1.051 59 I HN 0.145 nan 8.210 nan 0.000 0.409 60 D N 0.742 121.077 120.400 -0.109 0.000 2.104 60 D HA -0.195 4.445 4.640 -0.001 0.000 0.194 60 D C 2.034 178.263 176.300 -0.118 0.000 0.994 60 D CA 1.651 55.537 54.000 -0.191 0.000 0.830 60 D CB -0.403 40.155 40.800 -0.404 0.000 0.959 60 D HN 0.235 nan 8.370 nan 0.000 0.452 61 F N 0.552 120.523 119.950 0.035 0.000 2.407 61 F HA 0.071 4.598 4.527 -0.000 0.000 0.299 61 F C 2.316 178.128 175.800 0.020 0.000 1.097 61 F CA 0.159 58.178 58.000 0.031 0.000 1.422 61 F CB -0.608 38.415 39.000 0.038 0.000 1.067 61 F HN -0.060 nan 8.300 nan 0.000 0.539 62 L N -0.666 120.665 121.223 0.180 0.000 2.191 62 L HA -0.191 4.149 4.340 -0.001 0.000 0.212 62 L C 2.366 179.282 176.870 0.076 0.000 1.103 62 L CA 1.687 56.591 54.840 0.106 0.000 0.769 62 L CB -0.533 41.570 42.059 0.074 0.000 0.908 62 L HN 0.272 nan 8.230 nan 0.000 0.438 63 S N -2.218 113.522 115.700 0.067 0.000 2.524 63 S HA 0.057 4.526 4.470 -0.001 0.000 0.222 63 S C 0.647 175.279 174.600 0.053 0.000 1.040 63 S CA -0.364 57.864 58.200 0.046 0.000 0.915 63 S CB 0.278 63.494 63.200 0.026 0.000 0.831 63 S HN 0.330 nan 8.310 nan 0.000 0.492 64 N N 1.590 120.339 118.700 0.082 0.000 2.558 64 N HA 0.422 5.161 4.740 -0.001 0.000 0.285 64 N C -2.700 172.931 175.510 0.202 0.000 1.112 64 N CA -1.875 51.232 53.050 0.095 0.000 0.857 64 N CB 2.216 40.736 38.487 0.056 0.000 1.376 64 N HN -0.022 nan 8.380 nan 0.000 0.526 65 P HA -0.002 nan 4.420 nan 0.000 0.233 65 P C -0.330 177.071 177.300 0.168 0.000 1.167 65 P CA 0.512 63.714 63.100 0.170 0.000 0.770 65 P CB 0.406 32.127 31.700 0.036 0.000 0.837 66 K N 0.770 121.268 120.400 0.163 0.000 2.368 66 K HA 0.452 4.771 4.320 -0.001 0.000 0.282 66 K C 0.256 177.016 176.600 0.265 0.000 1.035 66 K CA -0.078 56.288 56.287 0.133 0.000 0.973 66 K CB 0.588 33.136 32.500 0.081 0.000 0.957 66 K HN 0.032 nan 8.250 nan 0.000 0.474 67 A N 1.834 124.804 122.820 0.250 0.000 2.527 67 A HA 0.828 5.148 4.320 -0.001 0.000 0.293 67 A C -0.723 177.110 177.584 0.415 0.000 1.117 67 A CA -0.651 51.637 52.037 0.418 0.000 0.723 67 A CB 2.079 21.362 19.000 0.472 0.000 1.313 67 A HN 0.698 nan 8.150 nan 0.000 0.411 68 G N -0.531 108.487 108.800 0.364 0.000 2.638 68 G HA2 0.625 4.585 3.960 -0.001 0.000 0.302 68 G HA3 0.625 4.585 3.960 -0.001 0.000 0.302 68 G C -1.758 173.169 174.900 0.044 0.000 1.365 68 G CA -0.400 44.843 45.100 0.238 0.000 0.987 68 G HN 1.142 nan 8.290 nan 0.000 0.495 69 L N 1.813 122.962 121.223 -0.122 0.000 2.464 69 L HA 0.735 5.074 4.340 -0.001 0.000 0.266 69 L C -0.191 176.629 176.870 -0.083 0.000 0.965 69 L CA -0.686 53.987 54.840 -0.280 0.000 0.833 69 L CB 1.561 43.077 42.059 -0.906 0.000 1.296 69 L HN 0.891 nan 8.230 nan 0.000 0.405 70 C N 1.961 121.260 119.300 -0.001 0.000 2.971 70 C HA 0.947 5.406 4.460 -0.001 0.000 0.310 70 C C -0.714 174.364 174.990 0.148 0.000 1.285 70 C CA -0.980 58.039 59.018 0.001 0.000 1.593 70 C CB 1.095 28.817 27.740 -0.030 0.000 2.076 70 C HN 0.820 nan 8.230 nan 0.000 0.472 71 F N -0.016 119.941 119.950 0.012 0.000 2.668 71 F HA 0.796 5.322 4.527 -0.001 0.000 0.309 71 F C -1.061 174.767 175.800 0.046 0.000 1.117 71 F CA -0.828 57.184 58.000 0.019 0.000 0.951 71 F CB 1.338 40.341 39.000 0.005 0.000 1.323 71 F HN 0.940 nan 8.300 nan 0.000 0.451 72 Q N 0.513 120.422 119.800 0.182 0.000 2.309 72 Q HA 0.687 5.027 4.340 -0.001 0.000 0.273 72 Q C -2.043 174.020 176.000 0.105 0.000 1.040 72 Q CA -0.879 54.976 55.803 0.086 0.000 0.834 72 Q CB 3.086 31.869 28.738 0.075 0.000 1.345 72 Q HN 0.827 nan 8.270 nan 0.000 0.414 73 E N 1.688 121.922 120.200 0.056 0.000 2.317 73 E HA 0.265 4.615 4.350 -0.001 0.000 0.270 73 E C -1.479 175.100 176.600 -0.035 0.000 0.899 73 E CA -0.591 55.826 56.400 0.028 0.000 0.814 73 E CB 1.053 30.784 29.700 0.053 0.000 1.296 73 E HN 0.652 nan 8.360 nan 0.000 0.404 74 K N 2.329 122.702 120.400 -0.045 0.000 3.549 74 K HA -0.237 4.083 4.320 -0.001 0.000 0.275 74 K C 0.574 177.071 176.600 -0.172 0.000 1.060 74 K CA 0.571 56.809 56.287 -0.082 0.000 0.812 74 K CB -1.446 31.011 32.500 -0.071 0.000 1.374 74 K HN 1.046 nan 8.250 nan 0.000 0.455 75 G N -0.091 108.590 108.800 -0.199 0.000 2.302 75 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.263 75 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.263 75 G C -0.179 174.217 174.900 -0.840 0.000 0.995 75 G CA 0.666 45.495 45.100 -0.453 0.000 0.622 75 G HN 0.496 nan 8.290 nan 0.000 0.538 76 D N 0.959 121.071 120.400 -0.480 0.000 2.232 76 D HA 0.605 5.245 4.640 -0.001 0.000 0.242 76 D C 0.436 176.634 176.300 -0.171 0.000 1.093 76 D CA 0.696 54.446 54.000 -0.417 0.000 0.845 76 D CB 1.532 42.185 40.800 -0.244 0.000 1.124 76 D HN 0.574 nan 8.370 nan 0.000 0.467 77 S N 0.496 116.168 115.700 -0.047 0.000 2.599 77 S HA 0.805 5.274 4.470 -0.001 0.000 0.287 77 S C -0.899 173.650 174.600 -0.085 0.000 1.105 77 S CA -0.737 57.464 58.200 0.002 0.000 0.899 77 S CB 1.760 65.091 63.200 0.218 0.000 1.100 77 S HN 0.097 nan 8.310 nan 0.000 0.482 78 V N 0.856 120.519 119.914 -0.419 0.000 2.686 78 V HA 0.852 4.972 4.120 -0.001 0.000 0.306 78 V C -0.318 175.502 176.094 -0.457 0.000 1.065 78 V CA -0.490 61.511 62.300 -0.498 0.000 0.894 78 V CB 1.551 32.867 31.823 -0.846 0.000 1.004 78 V HN 1.328 nan 8.190 nan 0.000 0.424 79 A N 5.041 127.725 122.820 -0.227 0.000 2.319 79 A HA 0.908 5.227 4.320 -0.001 0.000 0.310 79 A C -1.285 176.268 177.584 -0.052 0.000 1.152 79 A CA -0.319 51.654 52.037 -0.106 0.000 0.783 79 A CB 1.070 20.054 19.000 -0.026 0.000 1.184 79 A HN 0.584 nan 8.150 nan 0.000 0.474 83 E N -1.318 118.551 120.200 -0.551 0.000 2.312 83 E HA 0.653 5.002 4.350 -0.001 0.000 0.267 83 E C -0.948 175.381 176.600 -0.452 0.000 0.894 83 E CA -0.577 55.615 56.400 -0.347 0.000 0.773 83 E CB 2.926 32.493 29.700 -0.222 0.000 1.241 83 E HN 0.344 nan 8.360 nan 0.000 0.432 84 V N 2.262 121.934 119.914 -0.404 0.000 2.435 84 V HA 0.309 4.428 4.120 -0.001 0.000 0.290 84 V C -0.585 175.292 176.094 -0.362 0.000 1.030 84 V CA -0.629 61.350 62.300 -0.534 0.000 0.881 84 V CB 1.584 32.678 31.823 -1.214 0.000 0.983 84 V HN 0.603 nan 8.190 nan 0.000 0.445 85 E N 3.049 123.085 120.200 -0.273 0.000 2.175 85 E HA 0.462 4.811 4.350 -0.001 0.000 0.278 85 E C -0.979 175.557 176.600 -0.106 0.000 0.969 85 E CA -0.609 55.700 56.400 -0.152 0.000 0.796 85 E CB 2.152 31.777 29.700 -0.124 0.000 1.104 85 E HN 0.456 nan 8.360 nan 0.000 0.395 86 V N 3.979 123.874 119.914 -0.032 0.000 2.455 86 V HA 0.131 4.250 4.120 -0.001 0.000 0.273 86 V C 0.027 176.133 176.094 0.021 0.000 1.045 86 V CA -0.437 61.873 62.300 0.017 0.000 0.976 86 V CB 0.802 32.659 31.823 0.056 0.000 0.993 86 V HN 0.470 nan 8.190 nan 0.000 0.475 87 V N 3.763 123.704 119.914 0.045 0.000 2.513 87 V HA 0.702 4.821 4.120 -0.001 0.000 0.299 87 V C 0.634 176.715 176.094 -0.022 0.000 1.035 87 V CA 0.458 62.789 62.300 0.052 0.000 0.889 87 V CB 1.997 33.919 31.823 0.166 0.000 0.988 87 V HN 0.949 nan 8.190 nan 0.000 0.440 88 T N 0.083 114.610 114.554 -0.044 0.000 3.043 88 T HA 0.192 4.541 4.350 -0.001 0.000 0.272 88 T C 0.391 175.029 174.700 -0.105 0.000 0.990 88 T CA 0.313 62.351 62.100 -0.105 0.000 0.897 88 T CB -0.341 68.481 68.868 -0.077 0.000 1.111 88 T HN 0.806 nan 8.240 nan 0.000 0.529 89 D N 2.787 123.147 120.400 -0.065 0.000 2.554 89 D HA -0.038 4.602 4.640 -0.001 0.000 0.251 89 D C 1.133 177.379 176.300 -0.091 0.000 1.213 89 D CA 0.361 54.327 54.000 -0.057 0.000 0.900 89 D CB 0.578 41.365 40.800 -0.023 0.000 1.135 89 D HN 0.441 nan 8.370 nan 0.000 0.522 90 E N 3.292 123.442 120.200 -0.082 0.000 2.147 90 E HA -0.287 4.062 4.350 -0.001 0.000 0.199 90 E C 1.611 178.169 176.600 -0.070 0.000 1.005 90 E CA 1.148 57.498 56.400 -0.083 0.000 0.810 90 E CB 0.070 29.733 29.700 -0.062 0.000 0.736 90 E HN 0.549 nan 8.360 nan 0.000 0.460 91 K N 0.883 121.247 120.400 -0.060 0.000 2.097 91 K HA -0.133 4.186 4.320 -0.001 0.000 0.205 91 K C 2.109 178.666 176.600 -0.072 0.000 1.050 91 K CA 0.864 57.118 56.287 -0.055 0.000 0.938 91 K CB 0.043 32.516 32.500 -0.046 0.000 0.718 91 K HN 0.098 nan 8.250 nan 0.000 0.442 92 L N 0.631 121.794 121.223 -0.099 0.000 2.095 92 L HA -0.100 4.240 4.340 -0.001 0.000 0.204 92 L C 2.379 179.182 176.870 -0.111 0.000 1.080 92 L CA 1.031 55.773 54.840 -0.164 0.000 0.759 92 L CB -0.286 41.637 42.059 -0.227 0.000 0.914 92 L HN 0.116 nan 8.230 nan 0.000 0.439 93 K N -0.103 120.231 120.400 -0.110 0.000 2.089 93 K HA -0.305 4.015 4.320 -0.001 0.000 0.210 93 K C 2.149 178.901 176.600 0.253 0.000 1.048 93 K CA 1.899 58.143 56.287 -0.072 0.000 0.926 93 K CB -0.149 32.152 32.500 -0.332 0.000 0.714 93 K HN 0.284 nan 8.250 nan 0.000 0.448 94 Q N 0.891 120.750 119.800 0.098 0.000 2.049 94 Q HA -0.153 4.186 4.340 -0.001 0.000 0.198 94 Q C 1.740 177.799 176.000 0.098 0.000 0.971 94 Q CA 1.432 57.286 55.803 0.085 0.000 0.833 94 Q CB 0.187 28.918 28.738 -0.012 0.000 0.896 94 Q HN 0.285 nan 8.270 nan 0.000 0.434 95 E N -0.115 120.100 120.200 0.025 0.000 2.153 95 E HA -0.141 4.208 4.350 -0.001 0.000 0.194 95 E C 1.518 178.113 176.600 -0.009 0.000 0.988 95 E CA 0.872 57.263 56.400 -0.015 0.000 0.811 95 E CB 0.125 29.777 29.700 -0.080 0.000 0.746 95 E HN 0.381 nan 8.360 nan 0.000 0.466 96 L N 0.208 121.449 121.223 0.029 0.000 2.607 96 L HA 0.113 4.452 4.340 -0.001 0.000 0.228 96 L C 0.743 177.642 176.870 0.050 0.000 1.123 96 L CA -0.518 54.332 54.840 0.017 0.000 0.890 96 L CB 0.047 42.086 42.059 -0.033 0.000 1.103 96 L HN 0.264 nan 8.230 nan 0.000 0.468 97 W N 3.342 124.598 121.300 -0.073 0.000 2.295 97 W HA 0.048 4.708 4.660 -0.001 0.000 0.335 97 W C -0.568 175.539 176.519 -0.687 0.000 1.351 97 W CA 0.537 57.692 57.345 -0.316 0.000 1.273 97 W CB 0.722 30.129 29.460 -0.089 0.000 1.214 97 W HN 0.124 nan 8.180 nan 0.000 0.563 98 Q N 4.144 122.670 119.800 -2.123 0.000 2.348 98 Q HA 0.093 4.433 4.340 -0.001 0.000 0.271 98 Q C 0.825 175.976 176.000 -1.415 0.000 1.067 98 Q CA -0.612 54.281 55.803 -1.516 0.000 0.839 98 Q CB 1.490 29.266 28.738 -1.602 0.000 1.354 98 Q HN 0.483 nan 8.270 nan 0.000 0.447 99 D N 1.048 121.112 120.400 -0.561 0.000 2.149 99 D HA -0.170 4.470 4.640 -0.001 0.000 0.198 99 D C 1.625 177.799 176.300 -0.210 0.000 0.990 99 D CA 1.250 55.112 54.000 -0.230 0.000 0.839 99 D CB 0.023 40.815 40.800 -0.013 0.000 0.948 99 D HN 0.725 nan 8.370 nan 0.000 0.460 100 W N 0.144 121.312 121.300 -0.220 0.000 2.699 100 W HA -0.050 4.609 4.660 -0.001 0.000 0.249 100 W C 0.812 177.358 176.519 0.046 0.000 1.280 100 W CA -0.167 57.143 57.345 -0.059 0.000 1.345 100 W CB -0.974 28.481 29.460 -0.009 0.000 1.128 100 W HN -0.186 nan 8.180 nan 0.000 0.642 101 F N 1.720 121.039 119.950 -1.052 0.000 2.408 101 F HA -0.095 4.431 4.527 -0.001 0.000 0.300 101 F C 2.267 177.726 175.800 -0.569 0.000 1.090 101 F CA 0.170 57.484 58.000 -1.145 0.000 1.427 101 F CB -1.240 36.588 39.000 -1.954 0.000 1.070 101 F HN -0.103 nan 8.300 nan 0.000 0.549 102 I N -0.419 120.103 120.570 -0.080 0.000 2.226 102 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 102 I C 2.417 178.556 176.117 0.036 0.000 1.100 102 I CA 1.168 62.565 61.300 0.161 0.000 1.374 102 I CB -0.436 37.684 38.000 0.202 0.000 1.057 102 I HN -0.010 nan 8.210 nan 0.000 0.413 103 E N 0.334 120.502 120.200 -0.052 0.000 2.219 103 E HA -0.250 4.099 4.350 -0.001 0.000 0.198 103 E C 1.829 178.190 176.600 -0.399 0.000 0.998 103 E CA 1.645 57.920 56.400 -0.209 0.000 0.818 103 E CB -0.091 29.441 29.700 -0.279 0.000 0.741 103 E HN 0.687 nan 8.360 nan 0.000 0.477 104 H N -2.498 116.375 119.070 -0.329 0.000 2.615 104 H HA 0.178 4.733 4.556 -0.001 0.000 0.275 104 H C -0.012 174.930 175.328 -0.643 0.000 0.981 104 H CA 0.153 55.821 56.048 -0.633 0.000 1.252 104 H CB 0.442 29.497 29.762 -1.179 0.000 1.447 104 H HN -0.065 nan 8.280 nan 0.000 0.498 105 F N 0.916 120.934 119.950 0.114 0.000 2.564 105 F HA 0.309 4.835 4.527 -0.001 0.000 0.361 105 F C -2.042 173.892 175.800 0.224 0.000 1.161 105 F CA -2.246 55.851 58.000 0.162 0.000 1.198 105 F CB 1.725 40.831 39.000 0.176 0.000 1.424 105 F HN -0.038 nan 8.300 nan 0.000 0.517 106 P HA -0.076 nan 4.420 nan 0.000 0.228 106 P C 1.624 179.026 177.300 0.170 0.000 1.151 106 P CA 0.823 64.034 63.100 0.186 0.000 0.770 106 P CB 0.265 32.033 31.700 0.114 0.000 0.786 107 G N -1.321 107.593 108.800 0.190 0.000 2.920 107 G HA2 0.352 4.312 3.960 -0.001 0.000 0.208 107 G HA3 0.352 4.312 3.960 -0.001 0.000 0.208 107 G C 0.800 175.718 174.900 0.030 0.000 1.159 107 G CA 0.371 45.534 45.100 0.105 0.000 0.784 107 G HN 0.550 nan 8.290 nan 0.000 0.535 108 G N 0.330 109.156 108.800 0.045 0.000 2.681 108 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.220 108 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.220 108 G C -1.307 173.212 174.900 -0.635 0.000 1.353 108 G CA -0.113 44.734 45.100 -0.422 0.000 0.872 108 G HN 0.070 nan 8.290 nan 0.000 0.557 109 P HA 0.029 nan 4.420 nan 0.000 0.231 109 P C 1.181 178.484 177.300 0.004 0.000 1.158 109 P CA 2.067 64.917 63.100 -0.417 0.000 0.763 109 P CB 0.108 31.489 31.700 -0.530 0.000 0.805 110 T N -1.593 112.915 114.554 -0.078 0.000 3.023 110 T HA 0.033 4.382 4.350 -0.001 0.000 0.253 110 T C 0.492 175.202 174.700 0.017 0.000 1.038 110 T CA -0.286 61.793 62.100 -0.035 0.000 0.962 110 T CB -0.542 68.284 68.868 -0.071 0.000 1.018 110 T HN -0.020 nan 8.240 nan 0.000 0.521 111 D N 2.402 122.851 120.400 0.082 0.000 2.531 111 D HA -0.010 4.630 4.640 -0.001 0.000 0.239 111 D C -1.708 174.635 176.300 0.072 0.000 1.144 111 D CA -1.204 52.866 54.000 0.117 0.000 0.869 111 D CB 1.696 42.637 40.800 0.236 0.000 1.160 111 D HN 0.153 nan 8.370 nan 0.000 0.484 112 P HA 0.042 nan 4.420 nan 0.000 0.229 112 P C 1.125 178.433 177.300 0.013 0.000 1.160 112 P CA 0.536 63.642 63.100 0.011 0.000 0.777 112 P CB 0.234 31.945 31.700 0.019 0.000 0.814 113 G N -1.787 107.049 108.800 0.060 0.000 2.744 113 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.211 113 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.211 113 G C -0.141 174.740 174.900 -0.032 0.000 1.143 113 G CA 0.116 45.266 45.100 0.084 0.000 0.788 113 G HN 0.234 nan 8.290 nan 0.000 0.534 114 Y N 1.030 121.103 120.300 -0.379 0.000 2.353 114 Y HA 0.627 5.177 4.550 -0.001 0.000 0.340 114 Y C -1.025 174.608 175.900 -0.445 0.000 0.972 114 Y CA -2.107 55.457 58.100 -0.893 0.000 1.157 114 Y CB 1.303 39.175 38.460 -0.981 0.000 1.157 114 Y HN -0.151 nan 8.280 nan 0.000 0.495 115 V N 7.716 127.439 119.914 -0.318 0.000 2.823 115 V HA 0.473 4.593 4.120 -0.001 0.000 0.312 115 V C -0.539 175.498 176.094 -0.095 0.000 1.072 115 V CA -1.058 61.103 62.300 -0.231 0.000 0.937 115 V CB 2.296 34.080 31.823 -0.065 0.000 1.013 115 V HN 0.728 nan 8.190 nan 0.000 0.430 116 L N 4.566 125.759 121.223 -0.051 0.000 2.334 116 L HA 0.617 4.956 4.340 -0.001 0.000 0.275 116 L C -0.855 176.121 176.870 0.177 0.000 1.036 116 L CA -0.546 54.388 54.840 0.156 0.000 0.807 116 L CB 1.505 43.718 42.059 0.256 0.000 1.231 116 L HN 0.366 nan 8.230 nan 0.000 0.438 117 L N 2.999 124.347 121.223 0.208 0.000 2.319 117 L HA 0.457 4.797 4.340 -0.001 0.000 0.281 117 L C -0.265 176.592 176.870 -0.020 0.000 1.005 117 L CA -0.441 54.440 54.840 0.070 0.000 0.828 117 L CB 1.483 43.577 42.059 0.059 0.000 1.227 117 L HN 0.505 nan 8.230 nan 0.000 0.415 118 K N 3.959 124.215 120.400 -0.240 0.000 2.281 118 K HA 0.325 4.645 4.320 -0.001 0.000 0.272 118 K C -1.158 175.193 176.600 -0.414 0.000 1.048 118 K CA -0.503 55.384 56.287 -0.667 0.000 0.898 118 K CB 0.805 32.773 32.500 -0.886 0.000 1.128 118 K HN 0.370 nan 8.250 nan 0.000 0.460 119 F N 3.571 123.240 119.950 -0.468 0.000 2.410 119 F HA 0.292 4.818 4.527 -0.001 0.000 0.349 119 F C -0.662 174.970 175.800 -0.280 0.000 1.117 119 F CA -0.064 57.745 58.000 -0.318 0.000 1.104 119 F CB 1.311 40.188 39.000 -0.205 0.000 1.122 119 F HN 0.332 nan 8.300 nan 0.000 0.483 120 T N 6.402 120.495 114.554 -0.769 0.000 2.786 120 T HA 0.660 5.009 4.350 -0.001 0.000 0.283 120 T C -0.278 173.985 174.700 -0.728 0.000 0.992 120 T CA -0.499 61.275 62.100 -0.544 0.000 0.954 120 T CB 1.124 69.780 68.868 -0.353 0.000 0.934 120 T HN 0.776 nan 8.240 nan 0.000 0.440 121 A N 3.079 125.677 122.820 -0.371 0.000 2.316 121 A HA 0.574 4.894 4.320 -0.001 0.000 0.284 121 A C 0.900 178.425 177.584 -0.099 0.000 1.115 121 A CA -0.667 51.265 52.037 -0.175 0.000 0.812 121 A CB 0.188 19.285 19.000 0.161 0.000 1.064 121 A HN 0.890 nan 8.150 nan 0.000 0.489 122 N N -0.257 118.422 118.700 -0.035 0.000 2.118 122 N HA 0.151 4.891 4.740 -0.001 0.000 0.226 122 N C -0.395 175.186 175.510 0.118 0.000 1.305 122 N CA 0.144 53.204 53.050 0.017 0.000 0.890 122 N CB 0.135 38.614 38.487 -0.013 0.000 1.118 122 N HN 0.730 nan 8.380 nan 0.000 0.511 123 H N -0.417 118.665 119.070 0.021 0.000 3.086 123 H HA 0.705 5.261 4.556 -0.001 0.000 0.353 123 H C -1.807 173.523 175.328 0.003 0.000 1.134 123 H CA -0.541 55.522 56.048 0.025 0.000 1.248 123 H CB 1.687 31.462 29.762 0.023 0.000 1.878 123 H HN 0.289 nan 8.280 nan 0.000 0.527 124 A N 2.948 125.634 122.820 -0.224 0.000 2.374 124 A HA 0.682 5.002 4.320 -0.001 0.000 0.317 124 A C -0.874 176.510 177.584 -0.334 0.000 1.094 124 A CA -0.632 51.210 52.037 -0.324 0.000 0.765 124 A CB 1.500 20.101 19.000 -0.664 0.000 1.268 124 A HN 0.624 nan 8.150 nan 0.000 0.438 125 T N 2.156 116.533 114.554 -0.294 0.000 2.833 125 T HA 0.522 4.871 4.350 -0.001 0.000 0.297 125 T C -1.366 173.199 174.700 -0.226 0.000 1.015 125 T CA 0.145 62.171 62.100 -0.123 0.000 0.963 125 T CB 0.005 68.954 68.868 0.136 0.000 0.955 125 T HN 0.394 nan 8.240 nan 0.000 0.449 126 Y N 1.130 121.465 120.300 0.060 0.000 2.342 126 Y HA 0.504 5.053 4.550 -0.001 0.000 0.334 126 Y C -0.308 175.724 175.900 0.220 0.000 1.067 126 Y CA -1.188 56.960 58.100 0.081 0.000 1.128 126 Y CB 1.110 39.580 38.460 0.017 0.000 1.200 126 Y HN 0.678 nan 8.280 nan 0.000 0.464 127 W N 6.636 127.992 121.300 0.095 0.000 2.374 127 W HA 0.668 5.327 4.660 -0.000 0.000 0.302 127 W C -1.897 174.522 176.519 -0.168 0.000 0.942 127 W CA -1.586 55.629 57.345 -0.217 0.000 1.666 127 W CB -0.128 29.166 29.460 -0.277 0.000 1.593 127 W HN 0.403 nan 8.180 nan 0.000 0.412 128 I N 4.567 125.064 120.570 -0.122 0.000 2.608 128 I HA 0.160 4.330 4.170 -0.001 0.000 0.295 128 I C 0.335 176.312 176.117 -0.234 0.000 1.049 128 I CA -0.958 60.207 61.300 -0.225 0.000 1.063 128 I CB 2.106 40.043 38.000 -0.106 0.000 1.248 128 I HN 0.214 nan 8.210 nan 0.000 0.424 129 E N 3.611 123.648 120.200 -0.271 0.000 2.297 129 E HA -0.250 4.100 4.350 -0.001 0.000 0.228 129 E C 0.912 177.404 176.600 -0.180 0.000 1.213 129 E CA 0.583 56.861 56.400 -0.202 0.000 0.712 129 E CB -1.578 28.048 29.700 -0.123 0.000 1.202 129 E HN 1.188 nan 8.360 nan 0.000 0.376 130 G N 0.519 109.139 108.800 -0.300 0.000 2.337 130 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.290 130 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.290 130 G C 0.190 175.118 174.900 0.047 0.000 1.003 130 G CA 1.294 46.363 45.100 -0.052 0.000 0.825 130 G HN 0.366 nan 8.290 nan 0.000 0.509 131 T N -0.232 114.306 114.554 -0.026 0.000 2.812 131 T HA 0.553 4.902 4.350 -0.001 0.000 0.282 131 T C -0.311 174.387 174.700 -0.003 0.000 0.990 131 T CA -0.463 61.636 62.100 -0.000 0.000 0.960 131 T CB 1.299 70.167 68.868 0.000 0.000 0.948 131 T HN 0.176 nan 8.240 nan 0.000 0.438 132 F N 2.690 122.721 119.950 0.135 0.000 2.411 132 F HA 0.618 5.145 4.527 -0.000 0.000 0.350 132 F C 0.265 175.976 175.800 -0.148 0.000 1.114 132 F CA -0.744 57.254 58.000 -0.003 0.000 1.135 132 F CB 0.792 39.772 39.000 -0.032 0.000 1.120 132 F HN 0.324 nan 8.300 nan 0.000 0.495 133 I N 3.077 123.636 120.570 -0.019 0.000 2.569 133 I HA 0.257 4.426 4.170 -0.001 0.000 0.290 133 I C -1.272 174.747 176.117 -0.163 0.000 1.088 133 I CA -0.605 60.658 61.300 -0.062 0.000 1.047 133 I CB 1.926 39.990 38.000 0.107 0.000 1.237 133 I HN 0.513 nan 8.210 nan 0.000 0.421 134 H N 5.063 124.251 119.070 0.197 0.000 2.887 134 H HA 0.494 5.050 4.556 -0.001 0.000 0.300 134 H C -1.046 174.296 175.328 0.024 0.000 1.038 134 H CA -0.777 55.349 56.048 0.130 0.000 1.352 134 H CB 0.869 30.737 29.762 0.176 0.000 1.473 134 H HN 0.213 nan 8.280 nan 0.000 0.503 135 K N 1.932 122.284 120.400 -0.081 0.000 2.259 135 K HA 0.280 4.599 4.320 -0.001 0.000 0.252 135 K C -0.145 176.123 176.600 -0.555 0.000 0.936 135 K CA -1.186 55.006 56.287 -0.158 0.000 0.810 135 K CB 2.389 34.933 32.500 0.073 0.000 1.143 135 K HN 0.308 nan 8.250 nan 0.000 0.427 136 K N 3.766 123.993 120.400 -0.290 0.000 2.382 136 K HA 0.170 4.489 4.320 -0.001 0.000 0.275 136 K C -0.460 176.106 176.600 -0.056 0.000 1.009 136 K CA 0.115 56.322 56.287 -0.132 0.000 0.970 136 K CB 0.425 32.952 32.500 0.045 0.000 0.934 136 K HN 0.523 nan 8.250 nan 0.000 0.479 137 L N 0.000 121.215 121.223 -0.013 0.000 2.949 137 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 137 L CA 0.000 54.854 54.840 0.024 0.000 0.813 137 L CB 0.000 42.083 42.059 0.041 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502