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 3ccq_1_P DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA YGHQKGAGSR KGKAGARQNS KEDWESRIRA DATA SEQUENCE QRTKLRELRD EGTLSSSQYR DLYDKAGGGE FDSVADLERY IDA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.702 174.700 0.004 0.000 1.109 1 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 1 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 2 D N 2.356 122.761 120.400 0.008 0.000 2.420 2 D HA 0.414 5.054 4.640 -0.000 0.000 0.255 2 D C 0.603 176.925 176.300 0.037 0.000 1.185 2 D CA -0.854 53.157 54.000 0.019 0.000 0.904 2 D CB 0.657 41.464 40.800 0.013 0.000 1.102 2 D HN 0.590 nan 8.370 nan 0.000 0.534 3 L N 2.399 123.663 121.223 0.068 0.000 2.612 3 L HA 0.064 4.404 4.340 -0.000 0.000 0.230 3 L C 2.153 179.129 176.870 0.178 0.000 1.140 3 L CA 0.113 55.037 54.840 0.140 0.000 0.896 3 L CB -0.263 41.943 42.059 0.245 0.000 1.065 3 L HN 0.344 nan 8.230 nan 0.000 0.447 4 S N 0.448 116.200 115.700 0.086 0.000 2.382 4 S HA -0.216 4.254 4.470 -0.000 0.000 0.228 4 S C 2.212 176.851 174.600 0.066 0.000 1.027 4 S CA 0.954 59.186 58.200 0.054 0.000 0.991 4 S CB -0.232 62.981 63.200 0.021 0.000 0.823 4 S HN 0.392 nan 8.310 nan 0.000 0.469 5 A N 1.709 124.567 122.820 0.064 0.000 1.877 5 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 5 A C 2.317 179.952 177.584 0.084 0.000 1.186 5 A CA 1.769 53.839 52.037 0.055 0.000 0.620 5 A CB -0.991 18.032 19.000 0.037 0.000 0.822 5 A HN 0.554 nan 8.150 nan 0.000 0.443 6 Q N -0.055 119.818 119.800 0.122 0.000 2.124 6 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 6 Q C 2.049 178.239 176.000 0.317 0.000 0.977 6 Q CA 1.443 57.345 55.803 0.165 0.000 0.850 6 Q CB -0.148 28.640 28.738 0.084 0.000 0.901 6 Q HN 0.464 nan 8.270 nan 0.000 0.429 7 K N 0.362 120.958 120.400 0.326 0.000 2.063 7 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 7 K C 2.017 178.656 176.600 0.065 0.000 1.048 7 K CA 1.241 57.592 56.287 0.107 0.000 0.928 7 K CB -0.188 32.239 32.500 -0.123 0.000 0.713 7 K HN 0.203 nan 8.250 nan 0.000 0.442 8 R N 0.895 121.432 120.500 0.062 0.000 2.092 8 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 8 R C 2.388 178.721 176.300 0.055 0.000 1.119 8 R CA 0.859 56.983 56.100 0.040 0.000 0.970 8 R CB -0.125 30.193 30.300 0.030 0.000 0.864 8 R HN 0.095 nan 8.270 nan 0.000 0.440 9 L N 0.180 121.448 121.223 0.076 0.000 2.072 9 L HA -0.055 4.285 4.340 -0.000 0.000 0.205 9 L C 2.743 179.664 176.870 0.084 0.000 1.079 9 L CA 1.176 56.056 54.840 0.068 0.000 0.752 9 L CB -0.566 41.529 42.059 0.060 0.000 0.906 9 L HN 0.287 nan 8.230 nan 0.000 0.436 10 A N 0.173 123.077 122.820 0.139 0.000 1.940 10 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 10 A C 2.509 180.159 177.584 0.110 0.000 1.176 10 A CA 1.812 53.948 52.037 0.165 0.000 0.631 10 A CB -0.652 18.550 19.000 0.337 0.000 0.814 10 A HN 0.415 nan 8.150 nan 0.000 0.446 11 A N -0.323 122.544 122.820 0.078 0.000 1.930 11 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 11 A C 1.848 179.455 177.584 0.040 0.000 1.175 11 A CA 2.068 54.132 52.037 0.045 0.000 0.627 11 A CB -0.575 18.437 19.000 0.020 0.000 0.815 11 A HN 0.546 nan 8.150 nan 0.000 0.443 12 D N -0.963 119.461 120.400 0.040 0.000 2.149 12 D HA -0.070 4.570 4.640 -0.000 0.000 0.201 12 D C 1.782 178.102 176.300 0.034 0.000 0.972 12 D CA 1.209 55.228 54.000 0.032 0.000 0.835 12 D CB 0.057 40.874 40.800 0.028 0.000 0.966 12 D HN 0.131 nan 8.370 nan 0.000 0.476 13 V N 0.462 120.402 119.914 0.043 0.000 2.244 13 V HA -0.178 3.942 4.120 -0.000 0.000 0.244 13 V C 2.505 178.624 176.094 0.042 0.000 1.042 13 V CA 1.285 63.609 62.300 0.041 0.000 1.006 13 V CB -0.505 31.347 31.823 0.048 0.000 0.641 13 V HN 0.303 nan 8.190 nan 0.000 0.446 14 L N -0.308 120.948 121.223 0.054 0.000 2.362 14 L HA -0.047 4.293 4.340 -0.000 0.000 0.219 14 L C 0.864 177.757 176.870 0.038 0.000 1.134 14 L CA 1.040 55.911 54.840 0.052 0.000 0.807 14 L CB -0.777 41.323 42.059 0.069 0.000 0.927 14 L HN 0.522 nan 8.230 nan 0.000 0.447 15 D N -0.152 120.269 120.400 0.034 0.000 2.956 15 D HA -0.156 4.484 4.640 -0.000 0.000 0.240 15 D C -0.958 175.356 176.300 0.023 0.000 1.141 15 D CA 0.211 54.226 54.000 0.025 0.000 0.820 15 D CB -0.304 40.508 40.800 0.021 0.000 0.988 15 D HN -0.055 nan 8.370 nan 0.000 0.417 16 V N 0.610 120.538 119.914 0.024 0.000 3.147 16 V HA 0.732 4.852 4.120 -0.000 0.000 0.299 16 V C 1.093 177.196 176.094 0.015 0.000 1.302 16 V CA -0.510 61.802 62.300 0.020 0.000 1.015 16 V CB 2.120 33.959 31.823 0.027 0.000 1.086 16 V HN 0.439 nan 8.190 nan 0.000 0.437 17 G N 1.396 110.201 108.800 0.008 0.000 2.414 17 G HA2 0.161 4.121 3.960 -0.000 0.000 0.236 17 G HA3 0.161 4.121 3.960 -0.000 0.000 0.236 17 G C 0.661 175.557 174.900 -0.008 0.000 1.293 17 G CA 0.024 45.125 45.100 0.001 0.000 0.869 17 G HN 0.883 nan 8.290 nan 0.000 0.556 18 K N 1.124 121.514 120.400 -0.016 0.000 2.173 18 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 18 K C 1.995 178.561 176.600 -0.057 0.000 1.046 18 K CA 1.506 57.770 56.287 -0.040 0.000 0.929 18 K CB 0.023 32.498 32.500 -0.040 0.000 0.720 18 K HN 0.477 nan 8.250 nan 0.000 0.453 19 N N 0.493 119.172 118.700 -0.036 0.000 2.512 19 N HA -0.088 4.652 4.740 -0.000 0.000 0.183 19 N C 1.097 176.596 175.510 -0.019 0.000 1.073 19 N CA 0.770 53.800 53.050 -0.033 0.000 0.911 19 N CB 0.164 38.640 38.487 -0.020 0.000 0.964 19 N HN 0.232 nan 8.380 nan 0.000 0.447 20 R N 0.413 120.907 120.500 -0.009 0.000 2.334 20 R HA 0.109 4.449 4.340 -0.000 0.000 0.212 20 R C 0.565 176.888 176.300 0.038 0.000 0.897 20 R CA -0.115 55.994 56.100 0.015 0.000 1.056 20 R CB 0.650 30.960 30.300 0.016 0.000 1.046 20 R HN -0.018 nan 8.270 nan 0.000 0.513 21 V N -0.424 119.490 119.914 -0.000 0.000 2.614 21 V HA 0.240 4.360 4.120 -0.000 0.000 0.291 21 V C -0.991 175.117 176.094 0.023 0.000 1.049 21 V CA -0.648 61.665 62.300 0.021 0.000 1.038 21 V CB 0.897 32.699 31.823 -0.035 0.000 0.980 21 V HN 0.306 nan 8.190 nan 0.000 0.481 22 W N 7.236 128.518 121.300 -0.030 0.000 2.532 22 W HA 0.716 5.376 4.660 0.000 0.000 0.321 22 W C -1.606 175.065 176.519 0.254 0.000 1.037 22 W CA -1.176 56.180 57.345 0.018 0.000 1.220 22 W CB 1.667 31.150 29.460 0.038 0.000 1.361 22 W HN 0.530 nan 8.180 nan 0.000 0.468 23 F N 5.632 125.217 119.950 -0.608 0.000 2.436 23 F HA 0.227 4.754 4.527 -0.000 0.000 0.340 23 F C 0.640 175.667 175.800 -1.289 0.000 1.113 23 F CA -1.757 55.838 58.000 -0.676 0.000 1.022 23 F CB 0.995 39.777 39.000 -0.363 0.000 1.128 23 F HN 0.337 nan 8.300 nan 0.000 0.466 24 N N 5.166 123.261 118.700 -1.009 0.000 2.452 24 N HA 0.057 4.797 4.740 -0.000 0.000 0.266 24 N C -1.866 173.413 175.510 -0.386 0.000 1.209 24 N CA -1.046 51.477 53.050 -0.879 0.000 0.929 24 N CB 1.465 39.759 38.487 -0.321 0.000 1.063 24 N HN 0.194 nan 8.380 nan 0.000 0.472 25 P HA -0.093 nan 4.420 nan 0.000 0.219 25 P C 0.219 177.476 177.300 -0.072 0.000 1.146 25 P CA 1.345 64.373 63.100 -0.120 0.000 0.808 25 P CB 0.304 31.975 31.700 -0.048 0.000 0.779 26 E N -1.020 119.149 120.200 -0.052 0.000 2.481 26 E HA 0.026 4.376 4.350 -0.000 0.000 0.195 26 E C 1.182 177.755 176.600 -0.045 0.000 1.047 26 E CA 0.302 56.685 56.400 -0.027 0.000 0.867 26 E CB -0.041 29.662 29.700 0.006 0.000 0.858 26 E HN 0.256 nan 8.360 nan 0.000 0.513 27 R N 0.395 120.845 120.500 -0.082 0.000 2.613 27 R HA 0.162 4.502 4.340 -0.000 0.000 0.361 27 R C 1.098 177.323 176.300 -0.126 0.000 1.072 27 R CA -0.062 55.981 56.100 -0.095 0.000 1.089 27 R CB 0.369 30.610 30.300 -0.099 0.000 1.343 27 R HN 0.168 nan 8.270 nan 0.000 0.571 28 Q N 0.238 119.974 119.800 -0.106 0.000 2.096 28 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 28 Q C 2.080 178.025 176.000 -0.092 0.000 0.982 28 Q CA 1.877 57.620 55.803 -0.099 0.000 0.850 28 Q CB -0.133 28.571 28.738 -0.057 0.000 0.901 28 Q HN 0.465 nan 8.270 nan 0.000 0.422 29 G N 1.298 110.056 108.800 -0.070 0.000 2.446 29 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 29 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 29 G C 1.000 175.858 174.900 -0.071 0.000 1.168 29 G CA 1.149 46.214 45.100 -0.058 0.000 0.771 29 G HN 0.278 nan 8.290 nan 0.000 0.551 30 D N 0.565 120.915 120.400 -0.083 0.000 2.144 30 D HA -0.045 4.595 4.640 -0.000 0.000 0.200 30 D C 2.520 178.746 176.300 -0.124 0.000 0.978 30 D CA 0.544 54.491 54.000 -0.088 0.000 0.833 30 D CB -0.003 40.748 40.800 -0.081 0.000 0.961 30 D HN 0.376 nan 8.370 nan 0.000 0.470 31 I N 1.233 121.695 120.570 -0.180 0.000 2.676 31 I HA -0.145 4.025 4.170 -0.000 0.000 0.259 31 I C 2.473 178.476 176.117 -0.191 0.000 1.194 31 I CA 0.323 61.461 61.300 -0.270 0.000 1.473 31 I CB -0.108 37.600 38.000 -0.487 0.000 1.096 31 I HN -0.109 nan 8.210 nan 0.000 0.443 32 A N 0.466 123.212 122.820 -0.124 0.000 1.968 32 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 32 A C 1.785 179.333 177.584 -0.060 0.000 1.169 32 A CA 1.448 53.441 52.037 -0.074 0.000 0.638 32 A CB -0.313 18.657 19.000 -0.051 0.000 0.812 32 A HN 0.308 nan 8.150 nan 0.000 0.446 33 D N 0.368 120.729 120.400 -0.065 0.000 2.355 33 D HA 0.178 4.818 4.640 -0.000 0.000 0.218 33 D C 0.800 177.068 176.300 -0.053 0.000 1.004 33 D CA 0.785 54.755 54.000 -0.050 0.000 0.880 33 D CB -0.213 40.560 40.800 -0.045 0.000 0.911 33 D HN 0.378 nan 8.370 nan 0.000 0.528 34 A N 1.342 124.118 122.820 -0.074 0.000 2.473 34 A HA 0.117 4.437 4.320 -0.000 0.000 0.282 34 A C 1.176 178.733 177.584 -0.045 0.000 1.163 34 A CA -0.110 51.884 52.037 -0.070 0.000 0.827 34 A CB -0.100 18.834 19.000 -0.111 0.000 1.098 34 A HN -0.027 nan 8.150 nan 0.000 0.515 35 I N 1.917 122.469 120.570 -0.030 0.000 2.681 35 I HA 0.003 4.173 4.170 -0.000 0.000 0.247 35 I C 1.788 177.898 176.117 -0.011 0.000 1.091 35 I CA 1.743 63.033 61.300 -0.018 0.000 1.442 35 I CB -1.306 36.686 38.000 -0.014 0.000 1.219 35 I HN 0.684 nan 8.210 nan 0.000 0.451 36 T N -1.361 113.186 114.554 -0.011 0.000 2.881 36 T HA 0.324 4.674 4.350 -0.000 0.000 0.278 36 T C 1.173 175.872 174.700 -0.003 0.000 0.982 36 T CA -0.493 61.604 62.100 -0.005 0.000 0.989 36 T CB 1.743 70.608 68.868 -0.004 0.000 1.058 36 T HN 0.039 nan 8.240 nan 0.000 0.529 37 R N -0.104 120.398 120.500 0.004 0.000 2.120 37 R HA -0.050 4.290 4.340 -0.000 0.000 0.234 37 R C 2.328 178.632 176.300 0.005 0.000 1.123 37 R CA 1.318 57.424 56.100 0.009 0.000 0.975 37 R CB -0.273 30.034 30.300 0.012 0.000 0.866 37 R HN 0.729 nan 8.270 nan 0.000 0.446 38 E N 0.820 121.021 120.200 0.001 0.000 2.072 38 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 38 E C 1.252 177.849 176.600 -0.006 0.000 0.985 38 E CA 1.410 57.810 56.400 -0.000 0.000 0.801 38 E CB -0.106 29.593 29.700 -0.001 0.000 0.750 38 E HN 0.134 nan 8.360 nan 0.000 0.452 39 D N -0.631 119.762 120.400 -0.012 0.000 2.133 39 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 39 D C 1.917 178.198 176.300 -0.031 0.000 0.997 39 D CA 1.149 55.135 54.000 -0.024 0.000 0.840 39 D CB -0.230 40.552 40.800 -0.030 0.000 0.947 39 D HN 0.093 nan 8.370 nan 0.000 0.452 40 V N 0.619 120.519 119.914 -0.023 0.000 2.307 40 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 40 V C 2.432 178.524 176.094 -0.004 0.000 1.045 40 V CA 1.536 63.822 62.300 -0.023 0.000 1.024 40 V CB -0.302 31.523 31.823 0.004 0.000 0.651 40 V HN 0.144 nan 8.190 nan 0.000 0.449 41 R N -0.102 120.402 120.500 0.007 0.000 2.091 41 R HA -0.244 4.096 4.340 -0.000 0.000 0.238 41 R C 2.358 178.663 176.300 0.009 0.000 1.136 41 R CA 1.946 58.055 56.100 0.014 0.000 0.959 41 R CB -0.377 29.931 30.300 0.013 0.000 0.856 41 R HN 0.656 nan 8.270 nan 0.000 0.437 42 E N 1.079 121.278 120.200 -0.001 0.000 2.058 42 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 42 E C 1.935 178.532 176.600 -0.005 0.000 0.997 42 E CA 1.090 57.488 56.400 -0.004 0.000 0.801 42 E CB -0.027 29.667 29.700 -0.011 0.000 0.746 42 E HN 0.287 nan 8.360 nan 0.000 0.450 43 L N 0.157 121.369 121.223 -0.018 0.000 2.141 43 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 43 L C 2.484 179.360 176.870 0.009 0.000 1.094 43 L CA 0.463 55.287 54.840 -0.027 0.000 0.763 43 L CB -0.173 41.836 42.059 -0.082 0.000 0.908 43 L HN 0.118 nan 8.230 nan 0.000 0.437 44 V N -0.125 119.804 119.914 0.025 0.000 2.343 44 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 44 V C 1.952 178.077 176.094 0.053 0.000 1.051 44 V CA 1.954 64.289 62.300 0.058 0.000 1.036 44 V CB -0.490 31.368 31.823 0.059 0.000 0.654 44 V HN 0.433 nan 8.190 nan 0.000 0.451 45 D N -0.138 120.282 120.400 0.034 0.000 2.178 45 D HA -0.118 4.522 4.640 -0.000 0.000 0.202 45 D C 2.114 178.433 176.300 0.031 0.000 0.974 45 D CA 0.900 54.917 54.000 0.029 0.000 0.841 45 D CB -0.186 40.625 40.800 0.018 0.000 0.953 45 D HN 0.539 nan 8.370 nan 0.000 0.478 46 E N -0.392 119.826 120.200 0.029 0.000 2.511 46 E HA 0.121 4.471 4.350 -0.000 0.000 0.196 46 E C 1.279 177.913 176.600 0.056 0.000 1.066 46 E CA 0.420 56.839 56.400 0.031 0.000 0.871 46 E CB 0.159 29.869 29.700 0.017 0.000 0.863 46 E HN 0.301 nan 8.360 nan 0.000 0.520 47 G N 0.900 109.746 108.800 0.075 0.000 2.179 47 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.260 47 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.260 47 G C 1.101 176.128 174.900 0.211 0.000 0.977 47 G CA 0.414 45.586 45.100 0.120 0.000 0.641 47 G HN 0.444 nan 8.290 nan 0.000 0.533 48 A N -0.640 122.267 122.820 0.145 0.000 2.015 48 A HA 0.487 4.807 4.320 -0.000 0.000 0.219 48 A C 1.166 178.835 177.584 0.142 0.000 1.163 48 A CA 1.360 53.467 52.037 0.117 0.000 0.646 48 A CB -0.002 18.990 19.000 -0.013 0.000 0.806 48 A HN 0.832 nan 8.150 nan 0.000 0.448 49 I N -0.056 120.620 120.570 0.178 0.000 2.418 49 I HA 0.330 4.500 4.170 -0.000 0.000 0.287 49 I C -0.616 175.698 176.117 0.330 0.000 1.008 49 I CA -0.269 61.192 61.300 0.268 0.000 1.104 49 I CB 1.667 39.755 38.000 0.146 0.000 1.264 49 I HN 0.291 nan 8.210 nan 0.000 0.438 50 Q N 3.795 123.874 119.800 0.465 0.000 2.528 50 Q HA 0.810 5.150 4.340 -0.000 0.000 0.289 50 Q C -1.076 175.071 176.000 0.244 0.000 1.091 50 Q CA -1.012 54.972 55.803 0.300 0.000 0.797 50 Q CB 3.008 31.879 28.738 0.221 0.000 1.466 50 Q HN 0.736 nan 8.270 nan 0.000 0.436 51 A N 1.428 124.324 122.820 0.127 0.000 2.287 51 A HA 0.512 4.832 4.320 -0.000 0.000 0.317 51 A C -0.834 176.772 177.584 0.037 0.000 1.220 51 A CA -0.513 51.576 52.037 0.088 0.000 0.835 51 A CB 0.757 19.794 19.000 0.062 0.000 1.180 51 A HN 0.566 nan 8.150 nan 0.000 0.500 52 K N 1.506 121.928 120.400 0.036 0.000 2.276 52 K HA 0.167 4.487 4.320 -0.000 0.000 0.259 52 K C -0.384 176.211 176.600 -0.009 0.000 1.001 52 K CA 0.075 56.357 56.287 -0.008 0.000 0.927 52 K CB 0.379 32.883 32.500 0.007 0.000 0.969 52 K HN 0.715 nan 8.250 nan 0.000 0.490 53 D N 2.210 122.596 120.400 -0.024 0.000 2.304 53 D HA 0.050 4.690 4.640 -0.000 0.000 0.247 53 D C -0.350 175.944 176.300 -0.010 0.000 1.089 53 D CA -0.065 53.925 54.000 -0.017 0.000 0.910 53 D CB 0.993 41.778 40.800 -0.024 0.000 1.199 53 D HN 0.394 nan 8.370 nan 0.000 0.426 54 K N 0.614 121.011 120.400 -0.006 0.000 2.118 54 K HA 0.317 4.637 4.320 -0.000 0.000 0.267 54 K C 0.148 176.745 176.600 -0.005 0.000 0.991 54 K CA -0.821 55.464 56.287 -0.004 0.000 0.916 54 K CB 1.968 34.467 32.500 -0.001 0.000 1.041 54 K HN 0.154 nan 8.250 nan 0.000 0.455 55 K N 0.792 121.189 120.400 -0.004 0.000 2.138 55 K HA 0.279 4.599 4.320 -0.000 0.000 0.251 55 K C -0.533 176.065 176.600 -0.003 0.000 1.015 55 K CA -0.430 55.855 56.287 -0.004 0.000 0.917 55 K CB 0.847 33.345 32.500 -0.004 0.000 1.021 55 K HN 0.900 nan 8.250 nan 0.000 0.485 56 G N 2.083 110.881 108.800 -0.003 0.000 2.739 56 G HA2 0.179 4.139 3.960 -0.000 0.000 0.292 56 G HA3 0.179 4.139 3.960 -0.000 0.000 0.292 56 G C -1.479 173.419 174.900 -0.002 0.000 1.444 56 G CA -0.797 44.302 45.100 -0.002 0.000 1.144 56 G HN 0.606 nan 8.290 nan 0.000 0.550 57 N N 0.912 119.611 118.700 -0.001 0.000 2.454 57 N HA 0.184 4.924 4.740 -0.000 0.000 0.260 57 N C 0.504 176.013 175.510 -0.001 0.000 1.218 57 N CA 0.267 53.317 53.050 -0.001 0.000 0.904 57 N CB 0.977 39.465 38.487 0.001 0.000 1.065 57 N HN 0.337 nan 8.380 nan 0.000 0.462 58 S N 2.113 117.812 115.700 -0.001 0.000 2.481 58 S HA 0.139 4.609 4.470 -0.000 0.000 0.276 58 S C 1.169 175.769 174.600 0.000 0.000 1.247 58 S CA -0.392 57.807 58.200 -0.001 0.000 1.053 58 S CB 0.693 63.892 63.200 -0.002 0.000 0.925 58 S HN 0.379 nan 8.310 nan 0.000 0.491 59 R N 2.173 122.673 120.500 0.000 0.000 2.480 59 R HA 0.115 4.455 4.340 -0.000 0.000 0.277 59 R C 1.918 178.219 176.300 0.001 0.000 1.008 59 R CA -0.102 55.999 56.100 0.001 0.000 1.090 59 R CB -0.120 30.181 30.300 0.002 0.000 1.234 59 R HN 0.791 nan 8.270 nan 0.000 0.549 60 G N 0.961 109.761 108.800 0.000 0.000 2.414 60 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.215 60 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.215 60 G C 1.436 176.337 174.900 0.001 0.000 1.188 60 G CA 0.216 45.316 45.100 -0.001 0.000 0.783 60 G HN 0.238 nan 8.290 nan 0.000 0.537 61 R N 0.407 120.909 120.500 0.002 0.000 2.120 61 R HA 0.065 4.405 4.340 -0.000 0.000 0.234 61 R C 2.941 179.245 176.300 0.006 0.000 1.123 61 R CA 1.004 57.106 56.100 0.004 0.000 0.975 61 R CB -0.227 30.076 30.300 0.004 0.000 0.866 61 R HN 0.373 nan 8.270 nan 0.000 0.446 62 A N 1.127 123.951 122.820 0.006 0.000 1.841 62 A HA -0.158 4.162 4.320 -0.000 0.000 0.214 62 A C 2.012 179.601 177.584 0.008 0.000 1.195 62 A CA 1.159 53.201 52.037 0.008 0.000 0.611 62 A CB -0.383 18.620 19.000 0.006 0.000 0.835 62 A HN 0.199 nan 8.150 nan 0.000 0.443 63 R N -0.265 120.238 120.500 0.005 0.000 2.113 63 R HA -0.191 4.149 4.340 -0.000 0.000 0.244 63 R C 2.180 178.483 176.300 0.005 0.000 1.142 63 R CA 1.747 57.849 56.100 0.004 0.000 0.953 63 R CB -0.452 29.848 30.300 0.001 0.000 0.860 63 R HN 0.668 nan 8.270 nan 0.000 0.438 64 E N 0.103 120.306 120.200 0.004 0.000 2.085 64 E HA -0.229 4.120 4.350 -0.000 0.000 0.194 64 E C 2.152 178.760 176.600 0.013 0.000 0.994 64 E CA 0.944 57.346 56.400 0.004 0.000 0.801 64 E CB -0.096 29.606 29.700 0.003 0.000 0.743 64 E HN 0.257 nan 8.360 nan 0.000 0.453 65 R N 0.922 121.432 120.500 0.017 0.000 2.075 65 R HA -0.168 4.172 4.340 -0.000 0.000 0.232 65 R C 2.202 178.521 176.300 0.031 0.000 1.126 65 R CA 1.464 57.581 56.100 0.027 0.000 0.963 65 R CB 0.012 30.326 30.300 0.024 0.000 0.858 65 R HN 0.202 nan 8.270 nan 0.000 0.435 66 Q N 0.068 119.882 119.800 0.023 0.000 2.170 66 Q HA -0.170 4.170 4.340 -0.000 0.000 0.203 66 Q C 1.966 177.982 176.000 0.027 0.000 0.976 66 Q CA 1.632 57.449 55.803 0.023 0.000 0.858 66 Q CB 0.061 28.809 28.738 0.016 0.000 0.907 66 Q HN 0.344 nan 8.270 nan 0.000 0.433 67 K N 0.408 120.821 120.400 0.020 0.000 2.025 67 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 67 K C 2.056 178.677 176.600 0.035 0.000 1.049 67 K CA 0.810 57.106 56.287 0.015 0.000 0.933 67 K CB 0.072 32.566 32.500 -0.011 0.000 0.714 67 K HN 0.017 nan 8.250 nan 0.000 0.438 68 K N 0.792 121.219 120.400 0.046 0.000 2.026 68 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 68 K C 2.103 178.775 176.600 0.120 0.000 1.048 68 K CA 1.105 57.448 56.287 0.093 0.000 0.929 68 K CB -0.162 32.411 32.500 0.121 0.000 0.713 68 K HN 0.122 nan 8.250 nan 0.000 0.439 69 R N 0.558 121.112 120.500 0.089 0.000 2.081 69 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 69 R C 2.275 178.608 176.300 0.054 0.000 1.131 69 R CA 1.264 57.409 56.100 0.074 0.000 0.960 69 R CB -0.680 29.651 30.300 0.051 0.000 0.856 69 R HN 0.224 nan 8.270 nan 0.000 0.436 70 A N -0.044 122.807 122.820 0.052 0.000 2.015 70 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 70 A C 1.746 179.357 177.584 0.045 0.000 1.163 70 A CA 0.833 52.895 52.037 0.040 0.000 0.646 70 A CB -0.511 18.513 19.000 0.040 0.000 0.806 70 A HN 0.400 nan 8.150 nan 0.000 0.448 71 Y N 0.042 120.283 120.300 -0.098 0.000 2.471 71 Y HA 0.326 4.876 4.550 -0.000 0.000 0.286 71 Y C 1.507 177.284 175.900 -0.205 0.000 1.188 71 Y CA 0.280 58.270 58.100 -0.182 0.000 1.286 71 Y CB -0.229 38.059 38.460 -0.286 0.000 1.072 71 Y HN 0.441 nan 8.280 nan 0.000 0.517 72 G N -0.295 108.446 108.800 -0.097 0.000 2.176 72 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.253 72 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.253 72 G C -0.052 174.966 174.900 0.197 0.000 0.979 72 G CA 0.312 45.394 45.100 -0.030 0.000 0.641 72 G HN 0.446 nan 8.290 nan 0.000 0.530 73 H N -0.493 118.618 119.070 0.069 0.000 2.495 73 H HA 0.626 5.182 4.556 -0.000 0.000 0.350 73 H C 1.406 176.764 175.328 0.050 0.000 1.202 73 H CA 0.201 56.295 56.048 0.076 0.000 1.322 73 H CB 0.648 30.489 29.762 0.132 0.000 1.544 73 H HN 0.369 nan 8.280 nan 0.000 0.565 74 Q N -0.631 119.255 119.800 0.144 0.000 2.416 74 Q HA -0.222 4.118 4.340 -0.000 0.000 0.235 74 Q C -0.235 175.798 176.000 0.056 0.000 0.773 74 Q CA 1.186 57.035 55.803 0.077 0.000 1.286 74 Q CB -0.810 27.977 28.738 0.083 0.000 1.556 74 Q HN 0.560 nan 8.270 nan 0.000 0.650 75 K N 0.304 120.738 120.400 0.058 0.000 2.832 75 K HA 0.294 4.614 4.320 -0.000 0.000 0.211 75 K C 0.630 177.245 176.600 0.025 0.000 1.112 75 K CA 0.286 56.597 56.287 0.039 0.000 1.108 75 K CB 0.974 33.498 32.500 0.041 0.000 0.899 75 K HN 0.229 nan 8.250 nan 0.000 0.464 76 G N 0.167 108.977 108.800 0.017 0.000 2.621 76 G HA2 0.255 4.215 3.960 -0.000 0.000 0.271 76 G HA3 0.255 4.215 3.960 -0.000 0.000 0.271 76 G C 1.077 175.980 174.900 0.006 0.000 1.236 76 G CA -0.140 44.964 45.100 0.007 0.000 0.958 76 G HN 0.184 nan 8.290 nan 0.000 0.512 77 A N -0.440 122.381 122.820 0.002 0.000 1.948 77 A HA -0.011 4.309 4.320 -0.000 0.000 0.220 77 A C 2.477 180.063 177.584 0.002 0.000 1.177 77 A CA 2.416 54.455 52.037 0.002 0.000 0.636 77 A CB -0.852 18.148 19.000 0.000 0.000 0.815 77 A HN 1.114 nan 8.150 nan 0.000 0.449 78 G N -1.965 106.836 108.800 0.002 0.000 2.650 78 G HA2 0.100 4.060 3.960 -0.000 0.000 0.214 78 G HA3 0.100 4.060 3.960 -0.000 0.000 0.214 78 G C 1.452 176.355 174.900 0.004 0.000 1.136 78 G CA 1.016 46.117 45.100 0.002 0.000 0.789 78 G HN 0.482 nan 8.290 nan 0.000 0.536 79 S N -0.360 115.344 115.700 0.007 0.000 2.517 79 S HA 0.216 4.686 4.470 -0.000 0.000 0.214 79 S C 1.155 175.762 174.600 0.010 0.000 0.991 79 S CA -0.447 57.759 58.200 0.010 0.000 0.906 79 S CB 0.316 63.525 63.200 0.015 0.000 0.789 79 S HN 0.319 nan 8.310 nan 0.000 0.513 80 R N 1.067 121.572 120.500 0.009 0.000 2.490 80 R HA 0.296 4.636 4.340 -0.000 0.000 0.280 80 R C 0.706 177.010 176.300 0.007 0.000 1.077 80 R CA 0.058 56.163 56.100 0.008 0.000 1.065 80 R CB 0.493 30.797 30.300 0.007 0.000 1.003 80 R HN -0.086 nan 8.270 nan 0.000 0.470 81 K N 0.456 120.861 120.400 0.007 0.000 2.485 81 K HA 0.203 4.523 4.320 -0.000 0.000 0.200 81 K C 0.443 177.046 176.600 0.005 0.000 1.352 81 K CA 0.538 56.828 56.287 0.006 0.000 0.953 81 K CB 0.695 33.199 32.500 0.006 0.000 1.387 81 K HN 0.674 nan 8.250 nan 0.000 0.512 82 G N 0.936 109.739 108.800 0.006 0.000 2.504 82 G HA2 0.303 4.263 3.960 -0.000 0.000 0.288 82 G HA3 0.303 4.263 3.960 -0.000 0.000 0.288 82 G C -0.738 174.164 174.900 0.005 0.000 1.182 82 G CA -0.314 44.789 45.100 0.005 0.000 0.894 82 G HN 0.066 nan 8.290 nan 0.000 0.521 83 K N -0.159 120.244 120.400 0.004 0.000 2.286 83 K HA 0.383 4.703 4.320 -0.000 0.000 0.256 83 K C 1.538 178.140 176.600 0.004 0.000 0.999 83 K CA 0.652 56.941 56.287 0.003 0.000 0.908 83 K CB 0.656 33.157 32.500 0.002 0.000 0.981 83 K HN 0.388 nan 8.250 nan 0.000 0.500 84 A N 1.935 124.758 122.820 0.004 0.000 1.865 84 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 84 A C 2.029 179.617 177.584 0.007 0.000 1.191 84 A CA 2.101 54.141 52.037 0.005 0.000 0.623 84 A CB -1.496 17.507 19.000 0.004 0.000 0.826 84 A HN 0.863 nan 8.150 nan 0.000 0.444 85 G N -1.200 107.604 108.800 0.006 0.000 2.535 85 G HA2 0.101 4.061 3.960 -0.000 0.000 0.218 85 G HA3 0.101 4.061 3.960 -0.000 0.000 0.218 85 G C 1.381 176.286 174.900 0.009 0.000 1.122 85 G CA 1.311 46.416 45.100 0.007 0.000 0.769 85 G HN 0.806 nan 8.290 nan 0.000 0.549 86 A N 0.618 123.442 122.820 0.007 0.000 1.943 86 A HA 0.225 4.545 4.320 -0.000 0.000 0.213 86 A C 2.367 179.957 177.584 0.009 0.000 1.181 86 A CA 0.714 52.755 52.037 0.008 0.000 0.653 86 A CB -0.125 18.879 19.000 0.006 0.000 0.833 86 A HN 0.298 nan 8.150 nan 0.000 0.451 87 R N -0.974 119.532 120.500 0.009 0.000 2.148 87 R HA -0.006 4.334 4.340 -0.000 0.000 0.227 87 R C 0.642 176.949 176.300 0.012 0.000 1.103 87 R CA 1.210 57.316 56.100 0.010 0.000 0.983 87 R CB 0.018 30.324 30.300 0.010 0.000 0.874 87 R HN 0.642 nan 8.270 nan 0.000 0.451 88 Q N 0.610 120.419 119.800 0.014 0.000 2.296 88 Q HA 0.114 4.454 4.340 -0.000 0.000 0.254 88 Q C -1.673 174.339 176.000 0.021 0.000 0.936 88 Q CA -0.593 55.221 55.803 0.017 0.000 0.834 88 Q CB 1.196 29.945 28.738 0.017 0.000 1.340 88 Q HN -0.107 nan 8.270 nan 0.000 0.428 89 N N 1.745 120.460 118.700 0.024 0.000 2.438 89 N HA -0.026 4.714 4.740 -0.000 0.000 0.267 89 N C 0.894 176.429 175.510 0.042 0.000 1.222 89 N CA 0.965 54.032 53.050 0.029 0.000 0.930 89 N CB 1.278 39.782 38.487 0.029 0.000 1.083 89 N HN 0.768 nan 8.380 nan 0.000 0.476 90 S N 4.143 119.867 115.700 0.040 0.000 2.359 90 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 90 S C 1.676 176.335 174.600 0.098 0.000 1.035 90 S CA 0.777 59.011 58.200 0.057 0.000 1.018 90 S CB -0.212 63.006 63.200 0.029 0.000 0.876 90 S HN 0.583 nan 8.310 nan 0.000 0.448 91 K N 1.320 121.767 120.400 0.079 0.000 2.097 91 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 91 K C 2.085 178.786 176.600 0.168 0.000 1.049 91 K CA 1.652 58.012 56.287 0.121 0.000 0.933 91 K CB -0.343 32.199 32.500 0.070 0.000 0.717 91 K HN 0.640 nan 8.250 nan 0.000 0.442 92 E N 0.101 120.362 120.200 0.103 0.000 2.152 92 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 92 E C 1.609 178.253 176.600 0.072 0.000 0.983 92 E CA 1.046 57.492 56.400 0.077 0.000 0.818 92 E CB -0.024 29.703 29.700 0.046 0.000 0.758 92 E HN 0.304 nan 8.360 nan 0.000 0.467 93 D N 0.437 120.891 120.400 0.089 0.000 2.117 93 D HA -0.177 4.463 4.640 -0.000 0.000 0.198 93 D C 1.562 177.923 176.300 0.101 0.000 0.982 93 D CA 0.852 54.898 54.000 0.076 0.000 0.828 93 D CB -0.165 40.681 40.800 0.077 0.000 0.967 93 D HN 0.306 nan 8.370 nan 0.000 0.464 94 W N 1.627 122.919 121.300 -0.014 0.000 2.374 94 W HA -0.124 4.536 4.660 -0.000 0.000 0.288 94 W C 1.429 177.936 176.519 -0.019 0.000 1.218 94 W CA 1.081 58.414 57.345 -0.019 0.000 1.245 94 W CB -0.125 29.321 29.460 -0.023 0.000 1.126 94 W HN 0.057 nan 8.180 nan 0.000 0.545 95 E N 0.365 120.512 120.200 -0.088 0.000 2.051 95 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 95 E C 2.392 178.853 176.600 -0.231 0.000 0.991 95 E CA 1.743 58.022 56.400 -0.202 0.000 0.799 95 E CB -0.572 29.120 29.700 -0.014 0.000 0.748 95 E HN 0.076 nan 8.360 nan 0.000 0.449 96 S N 0.465 116.089 115.700 -0.128 0.000 2.351 96 S HA -0.196 4.274 4.470 -0.000 0.000 0.220 96 S C 1.983 176.488 174.600 -0.159 0.000 1.035 96 S CA 1.309 59.444 58.200 -0.107 0.000 1.031 96 S CB -0.045 63.124 63.200 -0.052 0.000 0.928 96 S HN 0.139 nan 8.310 nan 0.000 0.433 97 R N 0.134 120.526 120.500 -0.180 0.000 2.080 97 R HA -0.013 4.327 4.340 -0.000 0.000 0.236 97 R C 2.279 178.385 176.300 -0.324 0.000 1.137 97 R CA 1.589 57.571 56.100 -0.197 0.000 0.943 97 R CB -0.481 29.744 30.300 -0.124 0.000 0.846 97 R HN 0.379 nan 8.270 nan 0.000 0.431 98 I N 1.125 121.324 120.570 -0.617 0.000 2.493 98 I HA -0.215 3.955 4.170 -0.000 0.000 0.254 98 I C 1.991 177.859 176.117 -0.415 0.000 1.160 98 I CA 1.382 62.255 61.300 -0.710 0.000 1.445 98 I CB -0.407 36.768 38.000 -1.375 0.000 1.086 98 I HN 0.181 nan 8.210 nan 0.000 0.433 99 R N 0.054 120.363 120.500 -0.320 0.000 2.090 99 R HA -0.047 4.293 4.340 -0.000 0.000 0.228 99 R C 2.286 178.509 176.300 -0.128 0.000 1.110 99 R CA 1.254 57.244 56.100 -0.183 0.000 0.973 99 R CB -0.223 29.996 30.300 -0.134 0.000 0.869 99 R HN 0.330 nan 8.270 nan 0.000 0.440 100 A N 1.172 123.912 122.820 -0.134 0.000 1.902 100 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 100 A C 2.001 179.536 177.584 -0.082 0.000 1.181 100 A CA 1.262 53.245 52.037 -0.089 0.000 0.623 100 A CB -0.334 18.616 19.000 -0.083 0.000 0.818 100 A HN 0.321 nan 8.150 nan 0.000 0.443 101 Q N -0.949 118.781 119.800 -0.116 0.000 2.123 101 Q HA -0.062 4.278 4.340 -0.000 0.000 0.199 101 Q C 2.261 178.213 176.000 -0.080 0.000 0.966 101 Q CA 1.168 56.910 55.803 -0.102 0.000 0.845 101 Q CB -0.106 28.567 28.738 -0.108 0.000 0.907 101 Q HN 0.595 nan 8.270 nan 0.000 0.439 102 R N -0.277 120.163 120.500 -0.100 0.000 2.148 102 R HA -0.026 4.314 4.340 -0.000 0.000 0.223 102 R C 2.067 178.420 176.300 0.088 0.000 1.088 102 R CA 1.315 57.406 56.100 -0.015 0.000 0.985 102 R CB 0.034 30.299 30.300 -0.058 0.000 0.880 102 R HN 0.195 nan 8.270 nan 0.000 0.451 103 T N 0.847 115.419 114.554 0.029 0.000 2.770 103 T HA -0.109 4.241 4.350 -0.000 0.000 0.263 103 T C 1.621 176.352 174.700 0.051 0.000 1.039 103 T CA 1.137 63.262 62.100 0.042 0.000 1.142 103 T CB -0.053 68.819 68.868 0.006 0.000 0.868 103 T HN 0.048 nan 8.240 nan 0.000 0.435 104 K N 1.669 122.083 120.400 0.024 0.000 2.001 104 K HA -0.019 4.301 4.320 -0.000 0.000 0.214 104 K C 2.095 178.735 176.600 0.067 0.000 1.050 104 K CA 1.484 57.783 56.287 0.020 0.000 0.934 104 K CB -1.015 31.474 32.500 -0.019 0.000 0.718 104 K HN 0.279 nan 8.250 nan 0.000 0.443 105 L N 0.184 121.469 121.223 0.104 0.000 2.081 105 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 105 L C 2.672 179.758 176.870 0.359 0.000 1.080 105 L CA 1.655 56.631 54.840 0.228 0.000 0.754 105 L CB -0.432 41.750 42.059 0.206 0.000 0.893 105 L HN 0.245 nan 8.230 nan 0.000 0.433 106 R N -0.144 120.541 120.500 0.309 0.000 2.092 106 R HA -0.146 4.194 4.340 -0.000 0.000 0.231 106 R C 2.222 178.542 176.300 0.035 0.000 1.119 106 R CA 1.310 57.499 56.100 0.149 0.000 0.970 106 R CB -0.136 30.238 30.300 0.124 0.000 0.864 106 R HN 0.485 nan 8.270 nan 0.000 0.440 107 E N 0.645 120.874 120.200 0.049 0.000 2.017 107 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 107 E C 2.060 178.667 176.600 0.011 0.000 0.997 107 E CA 1.133 57.543 56.400 0.017 0.000 0.804 107 E CB -0.160 29.550 29.700 0.016 0.000 0.757 107 E HN 0.257 nan 8.360 nan 0.000 0.448 108 L N 0.702 121.945 121.223 0.033 0.000 2.129 108 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 108 L C 2.746 179.627 176.870 0.017 0.000 1.087 108 L CA 1.186 56.045 54.840 0.030 0.000 0.757 108 L CB -0.523 41.566 42.059 0.050 0.000 0.896 108 L HN 0.140 nan 8.230 nan 0.000 0.434 109 R N 0.369 120.870 120.500 0.001 0.000 2.057 109 R HA -0.153 4.187 4.340 -0.000 0.000 0.229 109 R C 1.871 178.120 176.300 -0.084 0.000 1.136 109 R CA 1.879 57.933 56.100 -0.076 0.000 0.952 109 R CB -0.046 30.087 30.300 -0.278 0.000 0.848 109 R HN 0.261 nan 8.270 nan 0.000 0.430 110 D N 0.262 120.614 120.400 -0.081 0.000 2.117 110 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 110 D C 1.541 177.818 176.300 -0.039 0.000 0.987 110 D CA 1.176 55.138 54.000 -0.063 0.000 0.829 110 D CB -0.186 40.583 40.800 -0.052 0.000 0.961 110 D HN 0.380 nan 8.370 nan 0.000 0.460 111 E N -0.414 119.770 120.200 -0.026 0.000 2.401 111 E HA -0.129 4.221 4.350 -0.000 0.000 0.199 111 E C 1.282 177.873 176.600 -0.015 0.000 1.023 111 E CA 0.867 57.258 56.400 -0.016 0.000 0.859 111 E CB -0.077 29.618 29.700 -0.008 0.000 0.780 111 E HN 0.339 nan 8.360 nan 0.000 0.523 112 G N -0.556 108.233 108.800 -0.019 0.000 2.268 112 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.240 112 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.240 112 G C 1.119 176.016 174.900 -0.004 0.000 1.010 112 G CA 0.701 45.792 45.100 -0.015 0.000 0.618 112 G HN 0.369 nan 8.290 nan 0.000 0.516 113 T N 0.722 115.277 114.554 0.001 0.000 2.699 113 T HA 0.032 4.383 4.350 -0.000 0.000 0.268 113 T C 1.203 175.915 174.700 0.021 0.000 1.036 113 T CA 1.413 63.519 62.100 0.010 0.000 1.147 113 T CB -0.029 68.846 68.868 0.011 0.000 0.862 113 T HN 0.418 nan 8.240 nan 0.000 0.446 114 L N 1.490 122.733 121.223 0.033 0.000 2.334 114 L HA 0.431 4.771 4.340 -0.000 0.000 0.276 114 L C 0.328 177.226 176.870 0.047 0.000 1.014 114 L CA -0.911 53.965 54.840 0.060 0.000 0.815 114 L CB 1.776 43.905 42.059 0.118 0.000 1.268 114 L HN 0.135 nan 8.230 nan 0.000 0.428 115 S N -0.414 115.320 115.700 0.057 0.000 2.610 115 S HA 0.157 4.627 4.470 -0.000 0.000 0.273 115 S C 1.122 175.764 174.600 0.070 0.000 1.274 115 S CA -0.210 58.014 58.200 0.040 0.000 1.023 115 S CB 1.605 64.827 63.200 0.037 0.000 0.962 115 S HN 0.725 nan 8.310 nan 0.000 0.523 116 S N 1.777 117.496 115.700 0.031 0.000 2.423 116 S HA -0.215 4.255 4.470 -0.000 0.000 0.238 116 S C 1.840 176.514 174.600 0.124 0.000 1.028 116 S CA 1.431 59.660 58.200 0.048 0.000 1.000 116 S CB -1.297 61.900 63.200 -0.005 0.000 0.797 116 S HN 1.023 nan 8.310 nan 0.000 0.487 117 S N 1.658 117.412 115.700 0.091 0.000 2.395 117 S HA -0.035 4.435 4.470 -0.000 0.000 0.225 117 S C 2.001 176.667 174.600 0.109 0.000 1.027 117 S CA 0.510 58.763 58.200 0.088 0.000 0.965 117 S CB -0.535 62.701 63.200 0.059 0.000 0.812 117 S HN 0.639 nan 8.310 nan 0.000 0.482 118 Q N 0.009 119.881 119.800 0.120 0.000 2.049 118 Q HA -0.040 4.300 4.340 -0.000 0.000 0.198 118 Q C 2.000 178.099 176.000 0.165 0.000 0.971 118 Q CA 1.482 57.361 55.803 0.126 0.000 0.833 118 Q CB -0.482 28.321 28.738 0.109 0.000 0.896 118 Q HN 0.711 nan 8.270 nan 0.000 0.434 119 Y N 1.842 122.177 120.300 0.058 0.000 2.081 119 Y HA -0.363 4.187 4.550 -0.000 0.000 0.280 119 Y C 2.481 178.443 175.900 0.102 0.000 1.163 119 Y CA 2.145 60.287 58.100 0.070 0.000 1.135 119 Y CB -0.127 38.352 38.460 0.030 0.000 0.970 119 Y HN -0.085 nan 8.280 nan 0.000 0.498 120 R N 0.763 121.333 120.500 0.118 0.000 2.096 120 R HA -0.217 4.123 4.340 -0.000 0.000 0.240 120 R C 2.038 178.356 176.300 0.031 0.000 1.139 120 R CA 2.266 58.373 56.100 0.011 0.000 0.952 120 R CB -1.106 29.242 30.300 0.081 0.000 0.854 120 R HN 0.588 nan 8.270 nan 0.000 0.436 121 D N -0.798 119.646 120.400 0.073 0.000 2.123 121 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 121 D C 1.797 178.165 176.300 0.113 0.000 0.992 121 D CA 1.469 55.525 54.000 0.093 0.000 0.833 121 D CB 0.021 40.889 40.800 0.113 0.000 0.954 121 D HN 0.301 nan 8.370 nan 0.000 0.455 122 L N -0.819 120.472 121.223 0.114 0.000 2.072 122 L HA -0.102 4.238 4.340 -0.000 0.000 0.205 122 L C 2.194 179.145 176.870 0.135 0.000 1.079 122 L CA 0.836 55.773 54.840 0.163 0.000 0.752 122 L CB -0.645 41.474 42.059 0.101 0.000 0.906 122 L HN 0.192 nan 8.230 nan 0.000 0.436 123 Y N 1.416 121.607 120.300 -0.182 0.000 2.128 123 Y HA -0.333 4.217 4.550 -0.000 0.000 0.284 123 Y C 2.279 178.130 175.900 -0.081 0.000 1.154 123 Y CA 1.956 59.918 58.100 -0.231 0.000 1.149 123 Y CB -0.072 38.079 38.460 -0.515 0.000 0.976 123 Y HN 0.233 nan 8.280 nan 0.000 0.505 124 D N -0.191 120.318 120.400 0.182 0.000 2.264 124 D HA -0.123 4.517 4.640 -0.000 0.000 0.208 124 D C 1.848 178.156 176.300 0.014 0.000 0.966 124 D CA 1.168 55.235 54.000 0.113 0.000 0.864 124 D CB -0.113 40.749 40.800 0.103 0.000 0.933 124 D HN 0.440 nan 8.370 nan 0.000 0.499 125 K N 0.327 120.726 120.400 -0.002 0.000 2.098 125 K HA 0.112 4.432 4.320 -0.000 0.000 0.203 125 K C 2.104 178.586 176.600 -0.197 0.000 1.051 125 K CA 0.718 56.925 56.287 -0.135 0.000 0.957 125 K CB 0.098 32.482 32.500 -0.194 0.000 0.738 125 K HN -0.021 nan 8.250 nan 0.000 0.447 126 A N 1.137 123.948 122.820 -0.015 0.000 1.933 126 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 126 A C 2.298 179.871 177.584 -0.017 0.000 1.175 126 A CA 1.916 53.976 52.037 0.038 0.000 0.628 126 A CB -1.069 17.969 19.000 0.063 0.000 0.814 126 A HN 0.421 nan 8.150 nan 0.000 0.444 127 G N -1.088 107.667 108.800 -0.074 0.000 2.509 127 G HA2 0.155 4.115 3.960 -0.000 0.000 0.218 127 G HA3 0.155 4.115 3.960 -0.000 0.000 0.218 127 G C 1.207 176.166 174.900 0.098 0.000 1.124 127 G CA 1.044 46.163 45.100 0.031 0.000 0.776 127 G HN 0.724 nan 8.290 nan 0.000 0.547 128 G N -0.582 108.219 108.800 0.002 0.000 3.042 128 G HA2 0.388 4.348 3.960 -0.000 0.000 0.212 128 G HA3 0.388 4.348 3.960 -0.000 0.000 0.212 128 G C 1.041 175.902 174.900 -0.065 0.000 1.166 128 G CA 0.453 45.524 45.100 -0.049 0.000 0.767 128 G HN 1.263 nan 8.290 nan 0.000 0.546 129 G N 0.505 109.311 108.800 0.010 0.000 2.326 129 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.286 129 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.286 129 G C 0.638 175.438 174.900 -0.168 0.000 1.096 129 G CA 0.302 45.426 45.100 0.040 0.000 1.003 129 G HN 0.339 nan 8.290 nan 0.000 0.503 130 E N -1.074 118.859 120.200 -0.445 0.000 2.400 130 E HA 0.163 4.513 4.350 -0.000 0.000 0.195 130 E C 0.591 176.708 176.600 -0.804 0.000 1.012 130 E CA 0.512 56.473 56.400 -0.732 0.000 0.875 130 E CB 0.228 29.256 29.700 -1.119 0.000 0.859 130 E HN 0.648 nan 8.360 nan 0.000 0.498 131 F N 0.755 120.659 119.950 -0.076 0.000 2.444 131 F HA 0.253 4.780 4.527 -0.000 0.000 0.342 131 F C 1.242 177.032 175.800 -0.017 0.000 1.121 131 F CA -1.010 56.953 58.000 -0.062 0.000 0.997 131 F CB 1.435 40.385 39.000 -0.084 0.000 1.130 131 F HN -0.299 nan 8.300 nan 0.000 0.454 132 D N 0.687 121.182 120.400 0.158 0.000 2.149 132 D HA -0.046 4.594 4.640 -0.000 0.000 0.201 132 D C 0.795 177.147 176.300 0.086 0.000 0.972 132 D CA 1.247 55.307 54.000 0.100 0.000 0.835 132 D CB 0.249 41.093 40.800 0.073 0.000 0.966 132 D HN 0.506 nan 8.370 nan 0.000 0.476 133 S N -2.181 113.572 115.700 0.089 0.000 2.672 133 S HA 0.270 4.740 4.470 -0.000 0.000 0.271 133 S C 0.774 175.383 174.600 0.014 0.000 1.171 133 S CA -0.664 57.559 58.200 0.037 0.000 0.817 133 S CB 1.243 64.456 63.200 0.023 0.000 1.150 133 S HN -0.195 nan 8.310 nan 0.000 0.478 134 V N 1.444 121.345 119.914 -0.021 0.000 2.343 134 V HA -0.094 4.026 4.120 -0.000 0.000 0.247 134 V C 3.079 179.144 176.094 -0.049 0.000 1.051 134 V CA 2.638 64.907 62.300 -0.052 0.000 1.036 134 V CB -1.669 30.126 31.823 -0.046 0.000 0.654 134 V HN 1.001 nan 8.190 nan 0.000 0.451 135 A N 0.010 122.818 122.820 -0.021 0.000 1.883 135 A HA -0.326 3.994 4.320 -0.000 0.000 0.217 135 A C 2.053 179.638 177.584 0.001 0.000 1.186 135 A CA 2.327 54.357 52.037 -0.010 0.000 0.624 135 A CB -0.782 18.219 19.000 0.002 0.000 0.822 135 A HN 0.573 nan 8.150 nan 0.000 0.444 136 D N -0.990 119.426 120.400 0.026 0.000 2.218 136 D HA -0.112 4.528 4.640 -0.000 0.000 0.204 136 D C 1.713 178.045 176.300 0.054 0.000 0.976 136 D CA 1.083 55.129 54.000 0.077 0.000 0.853 136 D CB -0.113 40.762 40.800 0.125 0.000 0.939 136 D HN 0.321 nan 8.370 nan 0.000 0.481 137 L N 0.730 121.889 121.223 -0.108 0.000 2.023 137 L HA -0.024 4.316 4.340 -0.000 0.000 0.205 137 L C 1.875 178.598 176.870 -0.245 0.000 1.073 137 L CA 1.738 56.291 54.840 -0.478 0.000 0.745 137 L CB -0.680 41.053 42.059 -0.544 0.000 0.900 137 L HN -0.029 nan 8.230 nan 0.000 0.435 138 E N -0.446 119.677 120.200 -0.129 0.000 2.085 138 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 138 E C 2.288 178.876 176.600 -0.020 0.000 0.994 138 E CA 1.437 57.798 56.400 -0.065 0.000 0.801 138 E CB -0.210 29.464 29.700 -0.044 0.000 0.743 138 E HN 0.451 nan 8.360 nan 0.000 0.453 139 R N -0.120 120.386 120.500 0.010 0.000 2.096 139 R HA -0.207 4.133 4.340 -0.000 0.000 0.240 139 R C 2.367 178.709 176.300 0.069 0.000 1.139 139 R CA 1.733 57.858 56.100 0.041 0.000 0.952 139 R CB -0.492 29.847 30.300 0.065 0.000 0.854 139 R HN 0.297 nan 8.270 nan 0.000 0.436 140 Y N 1.390 121.685 120.300 -0.009 0.000 2.181 140 Y HA -0.184 4.366 4.550 0.000 0.000 0.288 140 Y C 2.027 177.927 175.900 0.001 0.000 1.146 140 Y CA 1.448 59.572 58.100 0.040 0.000 1.164 140 Y CB -0.201 38.350 38.460 0.152 0.000 0.982 140 Y HN -0.043 nan 8.280 nan 0.000 0.515 141 I N 0.154 120.747 120.570 0.039 0.000 2.127 141 I HA -0.305 3.865 4.170 -0.000 0.000 0.241 141 I C 0.415 176.478 176.117 -0.090 0.000 1.075 141 I CA 1.516 62.797 61.300 -0.031 0.000 1.334 141 I CB -0.548 37.443 38.000 -0.015 0.000 1.040 141 I HN 0.124 nan 8.210 nan 0.000 0.405 142 D N 2.740 123.103 120.400 -0.062 0.000 2.597 142 D HA 0.385 5.025 4.640 -0.000 0.000 0.228 142 D C 0.458 176.711 176.300 -0.079 0.000 1.120 142 D CA 0.802 54.768 54.000 -0.056 0.000 1.083 142 D CB -0.306 40.475 40.800 -0.032 0.000 1.116 142 D HN 0.413 nan 8.370 nan 0.000 0.487 143 A N 0.000 122.751 122.820 -0.115 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.962 52.037 -0.126 0.000 0.836 143 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486