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 3cg0_1_C DATA FIRST_RESID 6 DATA SEQUENCE DLPGVLIVED GRLAAATLRI QLESLGYDVL GVFDNGEEAV RCAPDLRPDI DATA SEQUENCE ALVDIMLCGA LDGVETAARL AAGCNLPIIF ITSSQDVETF QRAKRVNPFG DATA SEQUENCE YLAKPVAADT LHRSIEMAIH KKKLEE 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.307 176.300 0.012 0.000 2.045 6 D CA 0.000 54.004 54.000 0.007 0.000 0.868 6 D CB 0.000 40.802 40.800 0.004 0.000 0.688 7 L N 1.079 122.310 121.223 0.014 0.000 2.399 7 L HA 0.463 4.803 4.340 -0.000 0.000 0.266 7 L C -1.758 175.169 176.870 0.096 0.000 1.114 7 L CA -1.041 53.816 54.840 0.028 0.000 0.804 7 L CB 0.707 42.747 42.059 -0.032 0.000 1.146 7 L HN -0.174 nan 8.230 nan 0.000 0.451 8 P HA 0.052 nan 4.420 nan 0.000 0.266 8 P C -0.260 177.128 177.300 0.147 0.000 1.193 8 P CA -0.142 63.060 63.100 0.170 0.000 0.770 8 P CB 0.447 32.281 31.700 0.223 0.000 0.836 9 G N 1.535 110.373 108.800 0.063 0.000 2.356 9 G HA2 0.465 4.425 3.960 -0.000 0.000 0.312 9 G HA3 0.465 4.425 3.960 -0.000 0.000 0.312 9 G C -0.721 174.180 174.900 0.002 0.000 1.096 9 G CA -0.309 44.816 45.100 0.041 0.000 0.950 9 G HN 0.347 nan 8.290 nan 0.000 0.428 10 V N 3.779 123.689 119.914 -0.005 0.000 2.427 10 V HA 0.475 4.595 4.120 -0.000 0.000 0.286 10 V C 0.112 176.202 176.094 -0.006 0.000 1.034 10 V CA -0.806 61.465 62.300 -0.049 0.000 0.893 10 V CB 1.530 33.287 31.823 -0.111 0.000 0.982 10 V HN 0.691 nan 8.190 nan 0.000 0.452 11 L N 6.236 127.463 121.223 0.006 0.000 2.313 11 L HA 0.683 5.022 4.340 -0.000 0.000 0.283 11 L C -0.852 176.059 176.870 0.067 0.000 1.013 11 L CA -0.256 54.629 54.840 0.075 0.000 0.816 11 L CB 1.214 43.343 42.059 0.115 0.000 1.236 11 L HN 0.553 nan 8.230 nan 0.000 0.419 12 I N 5.547 126.169 120.570 0.087 0.000 2.404 12 I HA 0.389 4.559 4.170 -0.000 0.000 0.293 12 I C -0.813 175.392 176.117 0.147 0.000 0.992 12 I CA -0.881 60.460 61.300 0.069 0.000 1.149 12 I CB 1.947 39.959 38.000 0.020 0.000 1.315 12 I HN 0.282 nan 8.210 nan 0.000 0.446 13 V N 5.013 125.002 119.914 0.125 0.000 2.349 13 V HA 0.506 4.626 4.120 -0.000 0.000 0.284 13 V C -0.553 175.603 176.094 0.104 0.000 1.014 13 V CA -0.440 61.949 62.300 0.148 0.000 0.826 13 V CB 1.167 33.059 31.823 0.114 0.000 1.009 13 V HN 0.770 nan 8.190 nan 0.000 0.431 14 E N 2.985 123.242 120.200 0.095 0.000 2.343 14 E HA 0.345 4.695 4.350 -0.000 0.000 0.286 14 E C -0.002 176.633 176.600 0.058 0.000 0.915 14 E CA -0.444 55.998 56.400 0.069 0.000 0.784 14 E CB 1.804 31.537 29.700 0.054 0.000 1.251 14 E HN 0.557 nan 8.360 nan 0.000 0.407 15 D N 2.808 123.238 120.400 0.051 0.000 2.137 15 D HA 0.058 4.697 4.640 -0.000 0.000 0.202 15 D C 0.960 177.278 176.300 0.031 0.000 0.970 15 D CA 0.726 54.751 54.000 0.040 0.000 0.837 15 D CB -0.653 40.168 40.800 0.035 0.000 0.981 15 D HN 0.428 nan 8.370 nan 0.000 0.475 16 G N 0.699 109.516 108.800 0.029 0.000 2.367 16 G HA2 0.039 3.999 3.960 -0.000 0.000 0.282 16 G HA3 0.039 3.999 3.960 -0.000 0.000 0.282 16 G C 0.764 175.676 174.900 0.020 0.000 1.140 16 G CA -0.509 44.605 45.100 0.023 0.000 1.088 16 G HN 0.040 nan 8.290 nan 0.000 0.431 17 R N 1.709 122.218 120.500 0.014 0.000 2.120 17 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 17 R C 2.209 178.513 176.300 0.007 0.000 1.123 17 R CA 0.702 56.807 56.100 0.008 0.000 0.975 17 R CB -0.062 30.241 30.300 0.004 0.000 0.866 17 R HN 0.543 nan 8.270 nan 0.000 0.446 18 L N 0.233 121.462 121.223 0.010 0.000 2.131 18 L HA 0.031 4.370 4.340 -0.000 0.000 0.206 18 L C 2.171 179.050 176.870 0.015 0.000 1.087 18 L CA 1.553 56.400 54.840 0.011 0.000 0.767 18 L CB -0.414 41.652 42.059 0.012 0.000 0.917 18 L HN 0.040 nan 8.230 nan 0.000 0.441 19 A N -0.428 122.404 122.820 0.019 0.000 1.898 19 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 19 A C 2.454 180.052 177.584 0.023 0.000 1.181 19 A CA 1.574 53.626 52.037 0.025 0.000 0.620 19 A CB -1.102 17.917 19.000 0.032 0.000 0.819 19 A HN 0.517 nan 8.150 nan 0.000 0.442 20 A N 0.042 122.873 122.820 0.019 0.000 1.883 20 A HA 0.081 4.401 4.320 -0.000 0.000 0.217 20 A C 2.524 180.111 177.584 0.004 0.000 1.186 20 A CA 2.384 54.428 52.037 0.011 0.000 0.624 20 A CB -1.093 17.908 19.000 0.002 0.000 0.822 20 A HN 1.073 nan 8.150 nan 0.000 0.444 21 A N -0.985 121.837 122.820 0.003 0.000 1.877 21 A HA -0.079 4.240 4.320 -0.000 0.000 0.216 21 A C 2.324 179.913 177.584 0.009 0.000 1.186 21 A CA 2.344 54.382 52.037 0.001 0.000 0.620 21 A CB -1.387 17.614 19.000 0.001 0.000 0.822 21 A HN 0.463 nan 8.150 nan 0.000 0.443 22 T N 0.513 115.076 114.554 0.014 0.000 2.684 22 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 22 T C 1.843 176.558 174.700 0.025 0.000 1.036 22 T CA 1.413 63.525 62.100 0.020 0.000 1.148 22 T CB -0.425 68.457 68.868 0.023 0.000 0.863 22 T HN 0.326 nan 8.240 nan 0.000 0.436 23 L N 0.300 121.539 121.223 0.026 0.000 2.012 23 L HA -0.140 4.199 4.340 -0.000 0.000 0.210 23 L C 3.016 179.903 176.870 0.028 0.000 1.073 23 L CA 1.502 56.359 54.840 0.029 0.000 0.748 23 L CB -0.367 41.707 42.059 0.025 0.000 0.891 23 L HN 0.191 nan 8.230 nan 0.000 0.431 24 R N 0.093 120.604 120.500 0.018 0.000 2.081 24 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 24 R C 2.257 178.573 176.300 0.027 0.000 1.131 24 R CA 1.470 57.580 56.100 0.017 0.000 0.960 24 R CB -0.224 30.076 30.300 -0.000 0.000 0.856 24 R HN 0.333 nan 8.270 nan 0.000 0.436 25 I N 0.658 121.242 120.570 0.023 0.000 2.127 25 I HA -0.339 3.831 4.170 -0.000 0.000 0.241 25 I C 2.489 178.626 176.117 0.035 0.000 1.075 25 I CA 1.553 62.866 61.300 0.023 0.000 1.334 25 I CB -0.328 37.683 38.000 0.017 0.000 1.040 25 I HN 0.305 nan 8.210 nan 0.000 0.405 26 Q N 0.346 120.172 119.800 0.043 0.000 2.096 26 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 26 Q C 2.374 178.431 176.000 0.095 0.000 0.982 26 Q CA 1.513 57.351 55.803 0.060 0.000 0.850 26 Q CB -0.157 28.618 28.738 0.062 0.000 0.901 26 Q HN 0.534 nan 8.270 nan 0.000 0.422 27 L N -0.079 121.209 121.223 0.108 0.000 2.072 27 L HA -0.164 4.176 4.340 -0.000 0.000 0.205 27 L C 2.282 179.262 176.870 0.184 0.000 1.079 27 L CA 0.915 55.872 54.840 0.194 0.000 0.752 27 L CB -0.177 41.960 42.059 0.130 0.000 0.906 27 L HN 0.171 nan 8.230 nan 0.000 0.436 28 E N -0.010 120.247 120.200 0.095 0.000 2.106 28 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 28 E C 2.284 178.897 176.600 0.021 0.000 0.984 28 E CA 1.330 57.762 56.400 0.054 0.000 0.806 28 E CB 0.042 29.760 29.700 0.031 0.000 0.750 28 E HN 0.407 nan 8.360 nan 0.000 0.458 29 S N -0.542 115.170 115.700 0.021 0.000 2.453 29 S HA -0.062 4.408 4.470 -0.000 0.000 0.231 29 S C 1.824 176.398 174.600 -0.042 0.000 1.005 29 S CA 0.547 58.742 58.200 -0.008 0.000 0.949 29 S CB -0.191 63.009 63.200 -0.000 0.000 0.774 29 S HN 0.278 nan 8.310 nan 0.000 0.510 30 L N 0.307 121.512 121.223 -0.029 0.000 2.341 30 L HA 0.324 4.664 4.340 -0.000 0.000 0.214 30 L C 2.200 178.896 176.870 -0.291 0.000 1.115 30 L CA 0.714 55.471 54.840 -0.138 0.000 0.820 30 L CB -0.302 41.765 42.059 0.014 0.000 0.944 30 L HN 0.637 nan 8.230 nan 0.000 0.452 31 G N -2.184 106.497 108.800 -0.198 0.000 2.284 31 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.201 31 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.201 31 G C -0.018 174.787 174.900 -0.158 0.000 0.998 31 G CA -0.619 44.357 45.100 -0.206 0.000 0.651 31 G HN 0.083 nan 8.290 nan 0.000 0.489 32 Y N 1.869 122.178 120.300 0.014 0.000 2.578 32 Y HA 0.427 4.977 4.550 -0.000 0.000 0.339 32 Y C 0.754 176.656 175.900 0.005 0.000 1.231 32 Y CA 0.035 58.144 58.100 0.015 0.000 1.461 32 Y CB 0.481 38.955 38.460 0.023 0.000 1.323 32 Y HN 0.099 nan 8.280 nan 0.000 0.590 33 D N 2.000 122.505 120.400 0.174 0.000 2.295 33 D HA 0.184 4.824 4.640 -0.000 0.000 0.248 33 D C -1.095 175.254 176.300 0.082 0.000 1.154 33 D CA -0.280 53.776 54.000 0.093 0.000 0.857 33 D CB 1.004 41.841 40.800 0.062 0.000 1.117 33 D HN 0.350 nan 8.370 nan 0.000 0.468 34 V N 5.535 125.481 119.914 0.054 0.000 2.385 34 V HA 0.166 4.285 4.120 -0.000 0.000 0.269 34 V C 0.404 176.501 176.094 0.004 0.000 1.043 34 V CA -0.371 61.943 62.300 0.024 0.000 0.906 34 V CB 0.944 32.773 31.823 0.011 0.000 0.995 34 V HN 0.492 nan 8.190 nan 0.000 0.467 35 L N 6.289 127.518 121.223 0.010 0.000 2.249 35 L HA 0.586 4.926 4.340 -0.000 0.000 0.207 35 L C 1.217 178.080 176.870 -0.013 0.000 1.090 35 L CA 1.243 56.092 54.840 0.015 0.000 0.802 35 L CB -0.679 41.406 42.059 0.043 0.000 0.947 35 L HN 0.939 nan 8.230 nan 0.000 0.453 36 G N -1.817 106.954 108.800 -0.049 0.000 2.703 36 G HA2 0.549 4.509 3.960 -0.000 0.000 0.294 36 G HA3 0.549 4.509 3.960 -0.000 0.000 0.294 36 G C -2.065 172.610 174.900 -0.374 0.000 1.451 36 G CA -0.356 44.587 45.100 -0.262 0.000 0.869 36 G HN -0.283 nan 8.290 nan 0.000 0.516 37 V N 0.985 120.505 119.914 -0.658 0.000 2.483 37 V HA 0.701 4.820 4.120 -0.000 0.000 0.297 37 V C -1.128 174.573 176.094 -0.655 0.000 1.027 37 V CA -0.605 61.432 62.300 -0.438 0.000 0.855 37 V CB 1.112 32.809 31.823 -0.210 0.000 0.995 37 V HN 0.593 nan 8.190 nan 0.000 0.424 38 F N 2.739 122.691 119.950 0.003 0.000 2.563 38 F HA 0.536 5.063 4.527 -0.001 0.000 0.316 38 F C 0.758 176.562 175.800 0.008 0.000 1.076 38 F CA -0.881 57.122 58.000 0.004 0.000 0.921 38 F CB 2.145 41.146 39.000 0.002 0.000 1.209 38 F HN 0.621 nan 8.300 nan 0.000 0.462 39 D N -0.522 119.990 120.400 0.187 0.000 2.423 39 D HA 0.039 4.678 4.640 -0.000 0.000 0.212 39 D C -0.169 176.189 176.300 0.097 0.000 1.060 39 D CA 0.211 54.276 54.000 0.108 0.000 0.872 39 D CB -0.329 40.510 40.800 0.065 0.000 1.012 39 D HN 0.600 nan 8.370 nan 0.000 0.503 40 N N -1.102 117.664 118.700 0.110 0.000 2.314 40 N HA 0.441 5.180 4.740 -0.000 0.000 0.304 40 N C 1.122 176.660 175.510 0.046 0.000 1.073 40 N CA -0.632 52.458 53.050 0.067 0.000 0.822 40 N CB 2.236 40.752 38.487 0.048 0.000 1.280 40 N HN -0.129 nan 8.380 nan 0.000 0.489 41 G N 0.976 109.786 108.800 0.016 0.000 2.422 41 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.218 41 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.218 41 G C 1.002 175.857 174.900 -0.075 0.000 1.140 41 G CA 0.360 45.447 45.100 -0.022 0.000 0.775 41 G HN 0.751 nan 8.290 nan 0.000 0.545 42 E N 0.301 120.469 120.200 -0.053 0.000 2.085 42 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 42 E C 2.407 178.940 176.600 -0.112 0.000 0.994 42 E CA 1.402 57.763 56.400 -0.066 0.000 0.801 42 E CB -0.051 29.629 29.700 -0.034 0.000 0.743 42 E HN 0.797 nan 8.360 nan 0.000 0.453 43 E N 0.296 120.424 120.200 -0.120 0.000 2.285 43 E HA -0.040 4.310 4.350 -0.000 0.000 0.194 43 E C 1.880 178.184 176.600 -0.493 0.000 0.997 43 E CA 0.785 57.085 56.400 -0.167 0.000 0.845 43 E CB 0.020 29.709 29.700 -0.017 0.000 0.782 43 E HN 0.170 nan 8.360 nan 0.000 0.491 44 A N 1.199 123.589 122.820 -0.717 0.000 1.902 44 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 44 A C 2.430 179.661 177.584 -0.587 0.000 1.181 44 A CA 1.513 52.845 52.037 -1.176 0.000 0.623 44 A CB -0.745 17.851 19.000 -0.674 0.000 0.818 44 A HN 0.210 nan 8.150 nan 0.000 0.443 45 V N 0.088 119.807 119.914 -0.324 0.000 2.427 45 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 45 V C 2.607 178.603 176.094 -0.163 0.000 1.051 45 V CA 2.043 64.229 62.300 -0.190 0.000 1.048 45 V CB -0.863 30.888 31.823 -0.120 0.000 0.666 45 V HN 0.498 nan 8.190 nan 0.000 0.456 46 R N -0.459 119.938 120.500 -0.171 0.000 2.073 46 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 46 R C 2.319 178.557 176.300 -0.103 0.000 1.134 46 R CA 2.014 58.045 56.100 -0.114 0.000 0.952 46 R CB -0.754 29.492 30.300 -0.090 0.000 0.850 46 R HN 0.482 nan 8.270 nan 0.000 0.433 47 C N -0.046 119.160 119.300 -0.156 0.000 2.464 47 C HA 0.136 4.596 4.460 -0.000 0.000 0.278 47 C C 2.847 177.811 174.990 -0.042 0.000 1.375 47 C CA 0.088 59.071 59.018 -0.060 0.000 1.761 47 C CB -0.834 26.932 27.740 0.044 0.000 1.944 47 C HN 0.555 nan 8.230 nan 0.000 0.509 48 A N 2.362 125.118 122.820 -0.107 0.000 1.915 48 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 48 A C 0.171 177.740 177.584 -0.025 0.000 1.198 48 A CA 2.463 54.464 52.037 -0.059 0.000 0.647 48 A CB -1.916 17.030 19.000 -0.090 0.000 0.825 48 A HN 0.486 nan 8.150 nan 0.000 0.456 49 P HA -0.049 nan 4.420 nan 0.000 0.221 49 P C 0.516 177.813 177.300 -0.004 0.000 1.150 49 P CA 1.213 64.303 63.100 -0.017 0.000 0.800 49 P CB -0.047 31.642 31.700 -0.020 0.000 0.787 50 D N -0.153 120.249 120.400 0.002 0.000 2.097 50 D HA -0.087 4.552 4.640 -0.000 0.000 0.197 50 D C 1.804 178.117 176.300 0.022 0.000 0.984 50 D CA 1.090 55.097 54.000 0.013 0.000 0.826 50 D CB -0.520 40.292 40.800 0.020 0.000 0.973 50 D HN 0.225 nan 8.370 nan 0.000 0.460 51 L N -1.441 119.803 121.223 0.035 0.000 2.591 51 L HA 0.331 4.670 4.340 -0.000 0.000 0.228 51 L C -0.307 176.582 176.870 0.031 0.000 1.133 51 L CA -0.013 54.853 54.840 0.042 0.000 0.880 51 L CB -0.031 42.070 42.059 0.071 0.000 1.033 51 L HN -0.123 nan 8.230 nan 0.000 0.450 52 R N 0.650 121.162 120.500 0.020 0.000 3.059 52 R HA -0.105 4.235 4.340 -0.000 0.000 0.251 52 R C -2.200 174.106 176.300 0.010 0.000 0.886 52 R CA 0.189 56.295 56.100 0.010 0.000 0.634 52 R CB -1.679 28.626 30.300 0.008 0.000 1.282 52 R HN 0.470 nan 8.270 nan 0.000 0.487 53 P HA 0.098 nan 4.420 nan 0.000 0.276 53 P C -0.115 177.177 177.300 -0.014 0.000 1.252 53 P CA -0.294 62.808 63.100 0.004 0.000 0.802 53 P CB 0.698 32.403 31.700 0.008 0.000 1.035 54 D N -0.135 120.252 120.400 -0.021 0.000 2.327 54 D HA 0.169 4.808 4.640 -0.000 0.000 0.205 54 D C 0.679 176.938 176.300 -0.068 0.000 0.989 54 D CA 0.840 54.819 54.000 -0.036 0.000 0.873 54 D CB 0.799 41.585 40.800 -0.024 0.000 0.955 54 D HN 0.281 nan 8.370 nan 0.000 0.515 55 I N -0.474 120.049 120.570 -0.080 0.000 2.947 55 I HA 0.404 4.574 4.170 -0.000 0.000 0.301 55 I C -2.104 173.955 176.117 -0.096 0.000 1.453 55 I CA -0.729 60.504 61.300 -0.113 0.000 0.984 55 I CB 2.193 40.093 38.000 -0.167 0.000 1.333 55 I HN -0.220 nan 8.210 nan 0.000 0.475 56 A N 6.962 129.717 122.820 -0.109 0.000 2.356 56 A HA 0.768 5.087 4.320 -0.000 0.000 0.310 56 A C -1.600 175.917 177.584 -0.111 0.000 1.075 56 A CA -0.521 51.464 52.037 -0.086 0.000 0.746 56 A CB 1.195 20.146 19.000 -0.083 0.000 1.221 56 A HN 0.587 nan 8.150 nan 0.000 0.443 57 L N 3.173 124.355 121.223 -0.069 0.000 2.265 57 L HA 0.534 4.873 4.340 -0.000 0.000 0.289 57 L C -0.809 176.053 176.870 -0.014 0.000 1.033 57 L CA -0.751 54.056 54.840 -0.055 0.000 0.814 57 L CB 1.297 43.338 42.059 -0.030 0.000 1.203 57 L HN 0.419 nan 8.230 nan 0.000 0.423 58 V N 2.013 121.915 119.914 -0.020 0.000 2.495 58 V HA 0.248 4.368 4.120 -0.000 0.000 0.298 58 V C -0.153 176.062 176.094 0.201 0.000 1.031 58 V CA -0.749 61.590 62.300 0.066 0.000 0.871 58 V CB 2.331 34.159 31.823 0.008 0.000 0.988 58 V HN 0.628 nan 8.190 nan 0.000 0.432 59 D N 2.978 123.479 120.400 0.169 0.000 2.343 59 D HA 0.165 4.805 4.640 -0.000 0.000 0.255 59 D C 0.978 177.386 176.300 0.181 0.000 1.187 59 D CA 0.031 54.131 54.000 0.166 0.000 0.875 59 D CB 1.590 42.450 40.800 0.099 0.000 1.136 59 D HN 0.583 nan 8.370 nan 0.000 0.469 60 I N 3.496 124.162 120.570 0.160 0.000 2.567 60 I HA -0.236 3.934 4.170 -0.000 0.000 0.257 60 I C 1.639 177.690 176.117 -0.110 0.000 1.184 60 I CA 0.908 62.172 61.300 -0.060 0.000 1.451 60 I CB 0.255 38.066 38.000 -0.316 0.000 1.089 60 I HN 0.354 nan 8.210 nan 0.000 0.441 61 M N 0.234 119.804 119.600 -0.050 0.000 2.453 61 M HA 0.235 4.715 4.480 -0.000 0.000 0.239 61 M C 0.152 176.440 176.300 -0.020 0.000 1.151 61 M CA 0.056 55.321 55.300 -0.059 0.000 0.989 61 M CB -0.104 32.467 32.600 -0.048 0.000 1.548 61 M HN -0.023 nan 8.290 nan 0.000 0.479 62 L N 0.331 121.559 121.223 0.008 0.000 2.543 62 L HA -0.024 4.316 4.340 -0.000 0.000 0.285 62 L C 0.232 177.104 176.870 0.004 0.000 1.236 62 L CA -0.135 54.717 54.840 0.020 0.000 0.871 62 L CB 0.137 42.222 42.059 0.044 0.000 1.121 62 L HN 0.459 nan 8.230 nan 0.000 0.501 63 C N 1.359 120.663 119.300 0.007 0.000 3.108 63 C HA 1.026 5.486 4.460 -0.000 0.000 0.321 63 C C 0.438 175.433 174.990 0.007 0.000 1.357 63 C CA 0.233 59.251 59.018 0.001 0.000 1.562 63 C CB 0.950 28.687 27.740 -0.004 0.000 2.003 63 C HN 1.140 nan 8.230 nan 0.000 0.460 64 G N 0.577 109.380 108.800 0.004 0.000 2.545 64 G HA2 0.355 4.315 3.960 -0.000 0.000 0.211 64 G HA3 0.355 4.315 3.960 -0.000 0.000 0.211 64 G C 0.821 175.724 174.900 0.004 0.000 1.167 64 G CA 0.925 46.028 45.100 0.006 0.000 1.151 64 G HN 2.108 nan 8.290 nan 0.000 0.581 65 A N -0.173 122.650 122.820 0.005 0.000 1.858 65 A HA 0.477 4.796 4.320 -0.000 0.000 0.216 65 A C 1.337 178.921 177.584 -0.000 0.000 1.190 65 A CA 1.943 53.981 52.037 0.002 0.000 0.617 65 A CB -0.416 18.585 19.000 0.001 0.000 0.827 65 A HN 1.130 nan 8.150 nan 0.000 0.443 66 L N 0.304 121.528 121.223 0.002 0.000 2.362 66 L HA 0.375 4.715 4.340 -0.000 0.000 0.271 66 L C -0.820 176.056 176.870 0.010 0.000 1.002 66 L CA -1.087 53.755 54.840 0.003 0.000 0.818 66 L CB 2.008 44.066 42.059 -0.001 0.000 1.298 66 L HN 0.513 nan 8.230 nan 0.000 0.420 67 D N 1.027 121.433 120.400 0.009 0.000 2.447 67 D HA 0.181 4.821 4.640 -0.000 0.000 0.265 67 D C 1.249 177.570 176.300 0.036 0.000 1.250 67 D CA -0.170 53.837 54.000 0.011 0.000 1.046 67 D CB 0.712 41.507 40.800 -0.010 0.000 1.095 67 D HN 0.516 nan 8.370 nan 0.000 0.555 68 G N -1.059 107.768 108.800 0.044 0.000 2.422 68 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.218 68 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.218 68 G C 1.448 176.478 174.900 0.217 0.000 1.146 68 G CA 0.807 45.981 45.100 0.124 0.000 0.769 68 G HN 0.325 nan 8.290 nan 0.000 0.547 69 V N 0.630 120.611 119.914 0.111 0.000 2.358 69 V HA -0.129 3.991 4.120 -0.000 0.000 0.246 69 V C 2.641 178.822 176.094 0.144 0.000 1.047 69 V CA 2.093 64.484 62.300 0.151 0.000 1.035 69 V CB -0.423 31.399 31.823 -0.001 0.000 0.658 69 V HN 0.455 nan 8.190 nan 0.000 0.452 70 E N -0.172 120.073 120.200 0.075 0.000 2.152 70 E HA -0.145 4.204 4.350 -0.000 0.000 0.192 70 E C 2.274 178.899 176.600 0.041 0.000 0.983 70 E CA 1.602 58.031 56.400 0.048 0.000 0.818 70 E CB -0.225 29.489 29.700 0.023 0.000 0.758 70 E HN 0.577 nan 8.360 nan 0.000 0.467 71 T N 1.063 115.646 114.554 0.047 0.000 2.708 71 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 71 T C 2.061 176.770 174.700 0.015 0.000 1.037 71 T CA 1.306 63.418 62.100 0.021 0.000 1.146 71 T CB -0.246 68.638 68.868 0.026 0.000 0.865 71 T HN 0.238 nan 8.240 nan 0.000 0.435 72 A N 1.581 124.436 122.820 0.058 0.000 1.902 72 A HA 0.145 4.465 4.320 -0.000 0.000 0.217 72 A C 2.683 180.267 177.584 -0.001 0.000 1.181 72 A CA 1.896 53.925 52.037 -0.014 0.000 0.623 72 A CB -1.231 17.735 19.000 -0.057 0.000 0.818 72 A HN 0.504 nan 8.150 nan 0.000 0.443 73 A N -0.294 122.561 122.820 0.058 0.000 1.917 73 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 73 A C 2.273 179.861 177.584 0.007 0.000 1.182 73 A CA 1.960 54.022 52.037 0.040 0.000 0.633 73 A CB -0.463 18.569 19.000 0.052 0.000 0.819 73 A HN 0.561 nan 8.150 nan 0.000 0.448 74 R N -0.892 119.606 120.500 -0.002 0.000 2.073 74 R HA 0.104 4.443 4.340 -0.000 0.000 0.229 74 R C 2.109 178.389 176.300 -0.034 0.000 1.120 74 R CA 1.147 57.236 56.100 -0.019 0.000 0.967 74 R CB -0.379 29.907 30.300 -0.024 0.000 0.862 74 R HN 0.534 nan 8.270 nan 0.000 0.436 75 L N -0.099 121.096 121.223 -0.046 0.000 2.046 75 L HA -0.141 4.198 4.340 -0.000 0.000 0.208 75 L C 2.571 179.408 176.870 -0.055 0.000 1.077 75 L CA 1.314 56.118 54.840 -0.060 0.000 0.747 75 L CB -0.527 41.486 42.059 -0.075 0.000 0.896 75 L HN 0.249 nan 8.230 nan 0.000 0.432 76 A N -0.353 122.435 122.820 -0.054 0.000 1.969 76 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 76 A C 2.395 179.961 177.584 -0.030 0.000 1.169 76 A CA 1.682 53.690 52.037 -0.048 0.000 0.635 76 A CB -0.422 18.550 19.000 -0.047 0.000 0.810 76 A HN 0.410 nan 8.150 nan 0.000 0.445 77 A N -1.338 121.469 122.820 -0.022 0.000 1.942 77 A HA 0.403 4.723 4.320 -0.000 0.000 0.209 77 A C 2.216 179.789 177.584 -0.018 0.000 1.214 77 A CA 1.248 53.276 52.037 -0.015 0.000 0.686 77 A CB -0.766 18.230 19.000 -0.007 0.000 0.871 77 A HN 0.621 nan 8.150 nan 0.000 0.460 78 G N -1.596 107.190 108.800 -0.023 0.000 2.603 78 G HA2 0.047 4.007 3.960 -0.000 0.000 0.214 78 G HA3 0.047 4.007 3.960 -0.000 0.000 0.214 78 G C 0.977 175.861 174.900 -0.027 0.000 1.140 78 G CA 1.317 46.403 45.100 -0.024 0.000 0.800 78 G HN 0.505 nan 8.290 nan 0.000 0.533 79 C N 0.210 119.491 119.300 -0.032 0.000 3.336 79 C HA 0.400 4.859 4.460 -0.000 0.000 0.291 79 C C 1.208 176.180 174.990 -0.031 0.000 1.363 79 C CA -0.944 58.054 59.018 -0.032 0.000 1.737 79 C CB -0.990 26.726 27.740 -0.040 0.000 2.274 79 C HN 0.598 nan 8.230 nan 0.000 0.663 80 N N 0.884 119.566 118.700 -0.030 0.000 2.721 80 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 80 N C -0.749 174.738 175.510 -0.039 0.000 1.072 80 N CA 0.294 53.326 53.050 -0.030 0.000 0.710 80 N CB -0.474 37.999 38.487 -0.023 0.000 0.993 80 N HN 0.342 nan 8.380 nan 0.000 0.547 81 L N 1.205 122.398 121.223 -0.049 0.000 2.349 81 L HA 0.427 4.767 4.340 -0.000 0.000 0.275 81 L C -1.645 175.179 176.870 -0.077 0.000 1.115 81 L CA -1.394 53.407 54.840 -0.064 0.000 0.820 81 L CB 0.416 42.433 42.059 -0.071 0.000 1.135 81 L HN 0.043 nan 8.230 nan 0.000 0.445 82 P HA 0.216 nan 4.420 nan 0.000 0.271 82 P C -0.903 176.314 177.300 -0.138 0.000 1.218 82 P CA -0.128 62.912 63.100 -0.101 0.000 0.780 82 P CB 0.632 32.255 31.700 -0.129 0.000 0.901 83 I N 3.371 123.847 120.570 -0.157 0.000 2.436 83 I HA 0.394 4.564 4.170 -0.000 0.000 0.289 83 I C 0.140 176.102 176.117 -0.259 0.000 1.010 83 I CA -0.757 60.379 61.300 -0.274 0.000 1.098 83 I CB 1.185 38.927 38.000 -0.430 0.000 1.266 83 I HN 0.247 nan 8.210 nan 0.000 0.434 84 I N 5.535 125.957 120.570 -0.247 0.000 2.378 84 I HA 0.353 4.523 4.170 -0.000 0.000 0.291 84 I C -0.637 175.354 176.117 -0.210 0.000 0.992 84 I CA -0.656 60.548 61.300 -0.160 0.000 1.154 84 I CB 1.495 39.479 38.000 -0.027 0.000 1.315 84 I HN 0.214 nan 8.210 nan 0.000 0.448 85 F N 5.860 125.763 119.950 -0.079 0.000 2.396 85 F HA 0.348 4.875 4.527 -0.000 0.000 0.343 85 F C 0.431 176.293 175.800 0.104 0.000 1.104 85 F CA -0.426 57.587 58.000 0.022 0.000 1.161 85 F CB 0.830 39.884 39.000 0.091 0.000 1.146 85 F HN 0.150 nan 8.300 nan 0.000 0.522 86 I N 2.900 123.663 120.570 0.321 0.000 2.315 86 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 86 I C 0.328 176.587 176.117 0.235 0.000 1.006 86 I CA -0.333 61.104 61.300 0.228 0.000 1.265 86 I CB 0.661 38.749 38.000 0.146 0.000 1.387 86 I HN 0.566 nan 8.210 nan 0.000 0.475 87 T N 1.617 116.309 114.554 0.231 0.000 2.932 87 T HA 0.693 5.043 4.350 -0.000 0.000 0.289 87 T C 0.540 175.326 174.700 0.142 0.000 1.039 87 T CA -0.178 62.047 62.100 0.209 0.000 1.024 87 T CB 2.282 71.353 68.868 0.337 0.000 1.090 87 T HN 0.615 nan 8.240 nan 0.000 0.496 88 S N 0.811 116.574 115.700 0.106 0.000 3.448 88 S HA 0.309 4.778 4.470 -0.000 0.000 0.254 88 S C 1.034 175.682 174.600 0.079 0.000 1.102 88 S CA 0.109 58.358 58.200 0.081 0.000 0.797 88 S CB -0.372 62.860 63.200 0.053 0.000 0.891 88 S HN 0.786 nan 8.310 nan 0.000 0.474 89 S N 0.270 116.002 115.700 0.053 0.000 2.640 89 S HA 0.403 4.873 4.470 -0.000 0.000 0.262 89 S C 0.072 174.744 174.600 0.119 0.000 1.232 89 S CA -0.204 58.022 58.200 0.044 0.000 0.988 89 S CB 0.657 63.849 63.200 -0.012 0.000 1.034 89 S HN 0.428 nan 8.310 nan 0.000 0.569 90 Q N 0.928 120.791 119.800 0.106 0.000 2.110 90 Q HA 0.174 4.514 4.340 -0.000 0.000 0.232 90 Q C -1.319 174.776 176.000 0.158 0.000 0.810 90 Q CA -0.181 55.735 55.803 0.189 0.000 1.083 90 Q CB 0.447 29.239 28.738 0.090 0.000 1.193 90 Q HN 0.606 nan 8.270 nan 0.000 0.471 91 D N 0.772 121.203 120.400 0.051 0.000 2.346 91 D HA 0.014 4.653 4.640 -0.000 0.000 0.267 91 D C 1.356 177.685 176.300 0.048 0.000 1.320 91 D CA 0.124 54.121 54.000 -0.003 0.000 0.951 91 D CB 0.853 41.601 40.800 -0.086 0.000 1.079 91 D HN -0.115 nan 8.370 nan 0.000 0.509 92 V N 3.865 123.846 119.914 0.112 0.000 2.278 92 V HA -0.302 3.818 4.120 -0.000 0.000 0.251 92 V C 2.296 178.441 176.094 0.084 0.000 1.062 92 V CA 2.013 64.398 62.300 0.142 0.000 1.038 92 V CB -0.610 31.248 31.823 0.059 0.000 0.646 92 V HN 0.620 nan 8.190 nan 0.000 0.447 93 E N 0.133 120.341 120.200 0.014 0.000 2.130 93 E HA -0.253 4.096 4.350 -0.000 0.000 0.196 93 E C 2.323 178.889 176.600 -0.057 0.000 0.998 93 E CA 2.028 58.418 56.400 -0.016 0.000 0.806 93 E CB -0.165 29.518 29.700 -0.028 0.000 0.738 93 E HN 0.886 nan 8.360 nan 0.000 0.459 94 T N -2.044 112.424 114.554 -0.142 0.000 2.942 94 T HA -0.079 4.271 4.350 -0.000 0.000 0.265 94 T C 1.544 176.064 174.700 -0.301 0.000 1.062 94 T CA 0.549 62.493 62.100 -0.259 0.000 1.139 94 T CB -0.404 68.230 68.868 -0.390 0.000 0.883 94 T HN 0.038 nan 8.240 nan 0.000 0.468 95 F N 2.298 122.165 119.950 -0.138 0.000 2.365 95 F HA 0.094 4.621 4.527 -0.000 0.000 0.300 95 F C 2.813 178.564 175.800 -0.081 0.000 1.090 95 F CA 0.397 58.302 58.000 -0.158 0.000 1.408 95 F CB -0.517 38.347 39.000 -0.228 0.000 1.060 95 F HN 0.181 nan 8.300 nan 0.000 0.534 96 Q N 0.310 120.164 119.800 0.091 0.000 2.049 96 Q HA -0.101 4.238 4.340 -0.000 0.000 0.198 96 Q C 2.284 178.312 176.000 0.048 0.000 0.971 96 Q CA 1.151 56.990 55.803 0.060 0.000 0.833 96 Q CB -0.389 28.368 28.738 0.032 0.000 0.896 96 Q HN 0.466 nan 8.270 nan 0.000 0.434 97 R N 0.513 121.019 120.500 0.010 0.000 2.148 97 R HA 0.076 4.416 4.340 -0.000 0.000 0.223 97 R C 2.165 178.488 176.300 0.039 0.000 1.088 97 R CA 0.946 57.053 56.100 0.011 0.000 0.985 97 R CB -0.342 29.945 30.300 -0.021 0.000 0.880 97 R HN 0.138 nan 8.270 nan 0.000 0.451 98 A N 2.119 124.947 122.820 0.013 0.000 1.969 98 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 98 A C 2.131 179.874 177.584 0.265 0.000 1.169 98 A CA 1.068 53.145 52.037 0.068 0.000 0.635 98 A CB -0.341 18.557 19.000 -0.169 0.000 0.810 98 A HN 0.186 nan 8.150 nan 0.000 0.445 99 K N -0.271 120.266 120.400 0.227 0.000 2.074 99 K HA -0.231 4.088 4.320 -0.000 0.000 0.209 99 K C 2.097 178.788 176.600 0.152 0.000 1.048 99 K CA 1.847 58.257 56.287 0.205 0.000 0.926 99 K CB -0.141 32.442 32.500 0.139 0.000 0.713 99 K HN 0.357 nan 8.250 nan 0.000 0.444 100 R N 0.071 120.643 120.500 0.120 0.000 2.189 100 R HA -0.076 4.264 4.340 -0.000 0.000 0.223 100 R C 2.020 178.376 176.300 0.094 0.000 1.092 100 R CA 0.997 57.150 56.100 0.089 0.000 0.989 100 R CB -0.118 30.221 30.300 0.065 0.000 0.876 100 R HN 0.263 nan 8.270 nan 0.000 0.457 101 V N -0.772 119.224 119.914 0.136 0.000 3.461 101 V HA 0.059 4.179 4.120 -0.000 0.000 0.267 101 V C 0.192 176.339 176.094 0.089 0.000 1.186 101 V CA 0.308 62.678 62.300 0.118 0.000 1.154 101 V CB -0.873 31.049 31.823 0.166 0.000 0.802 101 V HN 0.480 nan 8.190 nan 0.000 0.474 102 N N 1.382 120.147 118.700 0.110 0.000 2.607 102 N HA -0.116 4.623 4.740 -0.000 0.000 0.285 102 N C -1.909 173.628 175.510 0.045 0.000 1.151 102 N CA 0.915 54.014 53.050 0.082 0.000 0.749 102 N CB -0.600 37.919 38.487 0.053 0.000 0.923 102 N HN 0.651 nan 8.380 nan 0.000 0.552 103 P HA 0.096 nan 4.420 nan 0.000 0.276 103 P C 0.823 178.096 177.300 -0.045 0.000 1.261 103 P CA -0.510 62.539 63.100 -0.086 0.000 0.800 103 P CB 0.407 31.984 31.700 -0.205 0.000 1.066 104 F N 0.421 120.266 119.950 -0.175 0.000 2.163 104 F HA 0.186 4.713 4.527 -0.000 0.000 0.297 104 F C 1.005 176.740 175.800 -0.109 0.000 1.094 104 F CA 2.055 59.985 58.000 -0.117 0.000 1.290 104 F CB -0.322 38.611 39.000 -0.110 0.000 1.017 104 F HN 0.540 nan 8.300 nan 0.000 0.483 105 G N -2.150 106.522 108.800 -0.214 0.000 2.561 105 G HA2 0.397 4.356 3.960 -0.000 0.000 0.310 105 G HA3 0.397 4.356 3.960 -0.000 0.000 0.310 105 G C -2.238 172.471 174.900 -0.319 0.000 1.292 105 G CA -0.759 44.189 45.100 -0.254 0.000 0.811 105 G HN -0.009 nan 8.290 nan 0.000 0.482 106 Y N -0.878 119.503 120.300 0.135 0.000 2.406 106 Y HA 0.659 5.208 4.550 -0.000 0.000 0.340 106 Y C -0.698 175.288 175.900 0.143 0.000 0.975 106 Y CA -0.910 57.311 58.100 0.201 0.000 1.056 106 Y CB 2.430 41.009 38.460 0.198 0.000 1.210 106 Y HN 0.330 nan 8.280 nan 0.000 0.448 107 L N 3.253 124.644 121.223 0.279 0.000 2.298 107 L HA 0.702 5.041 4.340 -0.000 0.000 0.284 107 L C -0.020 176.959 176.870 0.182 0.000 1.013 107 L CA -1.029 53.925 54.840 0.190 0.000 0.824 107 L CB 1.110 43.254 42.059 0.142 0.000 1.221 107 L HN 0.789 nan 8.230 nan 0.000 0.418 108 A N 5.373 128.280 122.820 0.147 0.000 2.362 108 A HA 0.489 4.809 4.320 -0.000 0.000 0.276 108 A C 0.198 177.839 177.584 0.095 0.000 1.153 108 A CA -0.611 51.499 52.037 0.123 0.000 0.813 108 A CB 0.047 19.104 19.000 0.095 0.000 1.081 108 A HN 0.615 nan 8.150 nan 0.000 0.507 109 K N 2.990 123.443 120.400 0.089 0.000 2.218 109 K HA 0.459 4.778 4.320 -0.000 0.000 0.276 109 K C -2.678 173.955 176.600 0.056 0.000 1.022 109 K CA -1.230 55.099 56.287 0.070 0.000 0.946 109 K CB 0.041 32.581 32.500 0.066 0.000 1.000 109 K HN 0.342 nan 8.250 nan 0.000 0.468 110 P HA 0.083 nan 4.420 nan 0.000 0.271 110 P C -0.779 176.553 177.300 0.053 0.000 1.226 110 P CA -0.568 62.560 63.100 0.047 0.000 0.765 110 P CB 0.733 32.456 31.700 0.038 0.000 0.835 111 V N 2.975 122.924 119.914 0.058 0.000 2.508 111 V HA 0.322 4.442 4.120 -0.000 0.000 0.281 111 V C 0.844 176.975 176.094 0.061 0.000 1.041 111 V CA -0.647 61.692 62.300 0.065 0.000 1.016 111 V CB 0.421 32.286 31.823 0.069 0.000 0.984 111 V HN 0.746 nan 8.190 nan 0.000 0.478 112 A N 4.418 127.276 122.820 0.063 0.000 2.450 112 A HA 0.572 4.892 4.320 -0.000 0.000 0.255 112 A C 1.483 179.112 177.584 0.075 0.000 1.096 112 A CA 0.300 52.374 52.037 0.061 0.000 0.778 112 A CB 0.505 19.540 19.000 0.059 0.000 1.031 112 A HN 1.268 nan 8.150 nan 0.000 0.494 113 A N 1.976 124.840 122.820 0.072 0.000 1.933 113 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 113 A C 1.789 179.448 177.584 0.124 0.000 1.175 113 A CA 1.924 54.016 52.037 0.091 0.000 0.628 113 A CB -0.479 18.562 19.000 0.068 0.000 0.814 113 A HN 0.945 nan 8.150 nan 0.000 0.444 114 D N -0.778 119.685 120.400 0.104 0.000 2.178 114 D HA -0.123 4.517 4.640 -0.000 0.000 0.202 114 D C 1.541 177.931 176.300 0.150 0.000 0.974 114 D CA 1.832 55.909 54.000 0.129 0.000 0.841 114 D CB -0.763 40.090 40.800 0.088 0.000 0.953 114 D HN 0.351 nan 8.370 nan 0.000 0.478 115 T N 1.229 115.853 114.554 0.117 0.000 2.812 115 T HA -0.092 4.258 4.350 -0.000 0.000 0.264 115 T C 1.968 176.739 174.700 0.119 0.000 1.042 115 T CA 0.783 62.950 62.100 0.110 0.000 1.140 115 T CB -0.358 68.566 68.868 0.094 0.000 0.870 115 T HN 0.061 nan 8.240 nan 0.000 0.445 116 L N 1.224 122.520 121.223 0.121 0.000 2.012 116 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 116 L C 2.344 179.290 176.870 0.127 0.000 1.073 116 L CA 2.057 56.960 54.840 0.105 0.000 0.748 116 L CB -0.909 41.213 42.059 0.105 0.000 0.891 116 L HN 0.349 nan 8.230 nan 0.000 0.431 117 H N -0.841 118.302 119.070 0.121 0.000 2.353 117 H HA -0.074 4.482 4.556 -0.000 0.000 0.300 117 H C 2.148 177.558 175.328 0.136 0.000 1.090 117 H CA 1.695 57.860 56.048 0.196 0.000 1.327 117 H CB 0.078 29.943 29.762 0.172 0.000 1.383 117 H HN 0.141 nan 8.280 nan 0.000 0.508 118 R N 0.122 120.602 120.500 -0.034 0.000 2.090 118 R HA 0.009 4.349 4.340 -0.000 0.000 0.228 118 R C 2.545 178.820 176.300 -0.041 0.000 1.110 118 R CA 1.085 57.136 56.100 -0.082 0.000 0.973 118 R CB -0.766 29.561 30.300 0.046 0.000 0.869 118 R HN 0.351 nan 8.270 nan 0.000 0.440 119 S N 1.306 117.025 115.700 0.031 0.000 2.356 119 S HA -0.059 4.410 4.470 -0.000 0.000 0.223 119 S C 2.111 176.558 174.600 -0.254 0.000 1.032 119 S CA 1.098 59.345 58.200 0.078 0.000 1.005 119 S CB -0.223 63.076 63.200 0.165 0.000 0.867 119 S HN 0.208 nan 8.310 nan 0.000 0.449 120 I N 1.514 121.947 120.570 -0.228 0.000 2.179 120 I HA -0.182 3.988 4.170 -0.000 0.000 0.242 120 I C 2.666 178.615 176.117 -0.280 0.000 1.088 120 I CA 1.259 62.373 61.300 -0.311 0.000 1.357 120 I CB -0.448 37.320 38.000 -0.386 0.000 1.051 120 I HN 0.345 nan 8.210 nan 0.000 0.409 121 E N 0.421 120.485 120.200 -0.227 0.000 2.038 121 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 121 E C 2.312 178.819 176.600 -0.156 0.000 1.000 121 E CA 1.372 57.663 56.400 -0.181 0.000 0.803 121 E CB -0.064 29.488 29.700 -0.245 0.000 0.750 121 E HN 0.359 nan 8.360 nan 0.000 0.448 122 M N -0.060 119.430 119.600 -0.183 0.000 2.175 122 M HA -0.089 4.391 4.480 -0.000 0.000 0.264 122 M C 2.385 178.443 176.300 -0.402 0.000 1.063 122 M CA 0.994 56.225 55.300 -0.116 0.000 1.119 122 M CB -0.823 31.850 32.600 0.122 0.000 1.377 122 M HN 0.090 nan 8.290 nan 0.000 0.415 123 A N 0.480 122.718 122.820 -0.970 0.000 1.873 123 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 123 A C 2.178 179.531 177.584 -0.386 0.000 1.186 123 A CA 1.311 52.719 52.037 -1.049 0.000 0.616 123 A CB -0.771 17.555 19.000 -1.123 0.000 0.823 123 A HN 0.445 nan 8.150 nan 0.000 0.442 124 I N -1.489 118.922 120.570 -0.266 0.000 2.315 124 I HA -0.246 3.923 4.170 -0.000 0.000 0.248 124 I C 2.531 178.636 176.117 -0.020 0.000 1.117 124 I CA 1.546 62.776 61.300 -0.117 0.000 1.404 124 I CB -0.544 37.406 38.000 -0.083 0.000 1.071 124 I HN 0.546 nan 8.210 nan 0.000 0.419 125 H N 1.697 120.695 119.070 -0.119 0.000 2.293 125 H HA -0.231 4.325 4.556 -0.000 0.000 0.300 125 H C 2.392 177.696 175.328 -0.041 0.000 1.082 125 H CA 1.871 57.880 56.048 -0.065 0.000 1.308 125 H CB 0.174 29.905 29.762 -0.052 0.000 1.375 125 H HN 0.166 nan 8.280 nan 0.000 0.495 126 K N 0.922 121.265 120.400 -0.096 0.000 2.044 126 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 126 K C 2.370 178.921 176.600 -0.081 0.000 1.049 126 K CA 2.117 58.344 56.287 -0.101 0.000 0.927 126 K CB -0.067 32.454 32.500 0.035 0.000 0.713 126 K HN 0.085 nan 8.250 nan 0.000 0.443 127 K N 0.932 121.295 120.400 -0.061 0.000 2.057 127 K HA -0.128 4.191 4.320 -0.000 0.000 0.207 127 K C 1.871 178.447 176.600 -0.039 0.000 1.049 127 K CA 1.659 57.919 56.287 -0.046 0.000 0.931 127 K CB 0.063 32.532 32.500 -0.051 0.000 0.714 127 K HN 0.105 nan 8.250 nan 0.000 0.440 128 K N 0.237 120.619 120.400 -0.030 0.000 2.020 128 K HA -0.167 4.153 4.320 -0.000 0.000 0.212 128 K C 2.107 178.688 176.600 -0.032 0.000 1.050 128 K CA 1.993 58.275 56.287 -0.009 0.000 0.929 128 K CB -0.330 32.200 32.500 0.049 0.000 0.714 128 K HN 0.145 nan 8.250 nan 0.000 0.443 129 L N 0.933 122.104 121.223 -0.086 0.000 2.046 129 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 129 L C 2.153 178.988 176.870 -0.058 0.000 1.077 129 L CA 1.337 56.122 54.840 -0.091 0.000 0.747 129 L CB -0.360 41.593 42.059 -0.177 0.000 0.896 129 L HN 0.229 nan 8.230 nan 0.000 0.432 130 E N -0.287 119.879 120.200 -0.057 0.000 2.347 130 E HA -0.067 4.282 4.350 -0.000 0.000 0.196 130 E C 0.604 177.190 176.600 -0.023 0.000 1.008 130 E CA 0.121 56.500 56.400 -0.035 0.000 0.852 130 E CB 0.158 29.841 29.700 -0.029 0.000 0.783 130 E HN 0.527 nan 8.360 nan 0.000 0.505 131 E N 0.000 120.187 120.200 -0.022 0.000 2.725 131 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 131 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 131 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 131 E HN 0.000 nan 8.360 nan 0.000 0.440