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 1com_1_E DATA FIRST_RESID 2 DATA SEQUENCE MIRGIRGATT VERDTEEEIL QKTKQLLEKI IEENHTKPED VVQMLLSATP DATA SEQUENCE DLHAVFPAKA VRELSGWQYV PVTCMQEMDV TGGLKKCIRV MMTVQTDVPQ DATA SEQUENCE DQIRHVYLEK AVVLRPDL 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.303 176.300 0.005 0.000 1.140 2 M CA 0.000 55.303 55.300 0.005 0.000 0.988 2 M CB 0.000 32.605 32.600 0.009 0.000 1.302 3 I N -3.050 117.525 120.570 0.008 0.000 2.608 3 I HA 0.784 nan 4.170 nan 0.000 0.295 3 I C -1.837 174.292 176.117 0.020 0.000 1.049 3 I CA -1.135 60.171 61.300 0.010 0.000 1.063 3 I CB 3.378 41.382 38.000 0.006 0.000 1.248 3 I HN -0.004 8.212 8.210 0.010 0.000 0.424 4 R N 3.133 123.650 120.500 0.027 0.000 2.867 4 R HA 0.462 nan 4.340 nan 0.000 0.268 4 R C -1.450 174.883 176.300 0.055 0.000 1.014 4 R CA -1.730 54.396 56.100 0.043 0.000 0.946 4 R CB 4.617 34.946 30.300 0.047 0.000 1.208 4 R HN 0.791 9.076 8.270 0.024 0.000 0.477 5 G N -0.804 108.043 108.800 0.079 0.000 2.356 5 G HA2 0.705 nan 3.960 nan 0.000 0.322 5 G HA3 0.705 nan 3.960 nan 0.000 0.322 5 G C -1.828 173.165 174.900 0.155 0.000 1.125 5 G CA -1.440 43.715 45.100 0.091 0.000 0.885 5 G HN 0.211 8.553 8.290 0.087 0.000 0.467 6 I N 1.483 122.136 120.570 0.138 0.000 2.433 6 I HA 0.499 nan 4.170 nan 0.000 0.292 6 I C -0.975 175.246 176.117 0.173 0.000 1.001 6 I CA -1.005 60.410 61.300 0.192 0.000 1.119 6 I CB 2.250 40.297 38.000 0.079 0.000 1.289 6 I HN 0.822 8.980 8.210 0.101 0.113 0.438 7 R N 4.902 125.579 120.500 0.295 0.000 2.486 7 R HA 0.733 nan 4.340 nan 0.000 0.286 7 R C -1.003 175.241 176.300 -0.092 0.000 0.999 7 R CA -2.726 53.408 56.100 0.056 0.000 0.993 7 R CB 2.011 32.292 30.300 -0.031 0.000 1.084 7 R HN 0.357 9.068 8.270 0.735 0.000 0.487 8 G N -2.082 106.586 108.800 -0.220 0.000 2.690 8 G HA2 0.869 nan 3.960 nan 0.000 0.293 8 G HA3 0.869 nan 3.960 nan 0.000 0.293 8 G C -3.039 171.634 174.900 -0.377 0.000 1.399 8 G CA -0.410 44.471 45.100 -0.363 0.000 0.890 8 G HN -0.363 7.838 8.290 -0.149 0.000 0.485 9 A N -0.609 121.970 122.820 -0.403 0.000 2.566 9 A HA 0.893 nan 4.320 nan 0.000 0.297 9 A C -2.873 174.671 177.584 -0.068 0.000 1.059 9 A CA -0.269 51.678 52.037 -0.151 0.000 0.691 9 A CB 3.091 22.102 19.000 0.020 0.000 1.282 9 A HN 0.633 8.498 8.150 -0.475 0.000 0.401 10 T N 1.694 116.233 114.554 -0.025 0.000 2.816 10 T HA 0.513 nan 4.350 nan 0.000 0.299 10 T C -2.293 172.408 174.700 0.001 0.000 1.230 10 T CA -1.506 60.589 62.100 -0.008 0.000 1.007 10 T CB 3.056 71.907 68.868 -0.029 0.000 1.289 10 T HN 0.405 8.632 8.240 -0.022 0.000 0.508 11 T N -0.357 114.199 114.554 0.003 0.000 2.932 11 T HA 0.884 nan 4.350 nan 0.000 0.289 11 T C -0.917 173.777 174.700 -0.009 0.000 1.039 11 T CA -2.583 59.516 62.100 -0.001 0.000 1.024 11 T CB 2.543 71.415 68.868 0.006 0.000 1.090 11 T HN -0.082 8.160 8.240 0.004 0.000 0.496 12 V N -5.003 114.902 119.914 -0.014 0.000 2.581 12 V HA 0.616 nan 4.120 nan 0.000 0.303 12 V C -0.621 175.464 176.094 -0.015 0.000 1.041 12 V CA -2.516 59.774 62.300 -0.017 0.000 0.907 12 V CB 1.490 33.299 31.823 -0.024 0.000 0.994 12 V HN 0.329 8.510 8.190 -0.016 0.000 0.442 13 E N 3.216 123.408 120.200 -0.013 0.000 2.152 13 E HA -0.192 nan 4.350 nan 0.000 0.192 13 E C -0.188 176.405 176.600 -0.012 0.000 0.983 13 E CA 2.185 58.579 56.400 -0.011 0.000 0.818 13 E CB 0.910 30.605 29.700 -0.009 0.000 0.758 13 E HN 0.182 8.801 8.360 -0.013 -0.267 0.467 14 R N -4.506 115.985 120.500 -0.015 0.000 2.771 14 R HA 0.204 nan 4.340 nan 0.000 0.274 14 R C -2.009 174.278 176.300 -0.021 0.000 0.987 14 R CA -1.447 54.644 56.100 -0.015 0.000 0.908 14 R CB 2.843 33.136 30.300 -0.012 0.000 1.213 14 R HN -0.603 7.657 8.270 -0.017 0.000 0.468 15 D N 2.205 122.591 120.400 -0.022 0.000 2.551 15 D HA -0.039 nan 4.640 nan 0.000 0.223 15 D C -1.376 174.910 176.300 -0.024 0.000 1.144 15 D CA -0.198 53.783 54.000 -0.032 0.000 1.025 15 D CB -0.971 39.810 40.800 -0.033 0.000 1.085 15 D HN 0.195 8.555 8.370 -0.016 0.000 0.506 16 T N 3.794 118.333 114.554 -0.025 0.000 2.893 16 T HA 0.278 nan 4.350 nan 0.000 0.293 16 T C -0.361 174.325 174.700 -0.023 0.000 1.027 16 T CA -0.999 61.089 62.100 -0.021 0.000 0.988 16 T CB 3.031 71.889 68.868 -0.016 0.000 1.043 16 T HN -0.552 7.644 8.240 -0.027 0.028 0.461 17 E N 6.714 126.901 120.200 -0.023 0.000 2.086 17 E HA -0.514 nan 4.350 nan 0.000 0.200 17 E C 0.898 177.487 176.600 -0.018 0.000 1.012 17 E CA 4.977 61.365 56.400 -0.021 0.000 0.812 17 E CB 0.022 29.711 29.700 -0.019 0.000 0.743 17 E HN 0.611 8.958 8.360 -0.022 0.000 0.453 18 E N -1.688 118.502 120.200 -0.017 0.000 2.118 18 E HA -0.351 nan 4.350 nan 0.000 0.195 18 E C 2.283 178.871 176.600 -0.019 0.000 0.992 18 E CA 2.895 59.285 56.400 -0.017 0.000 0.804 18 E CB -0.402 29.289 29.700 -0.015 0.000 0.741 18 E HN 0.241 8.591 8.360 -0.016 0.000 0.458 19 E N -0.070 120.118 120.200 -0.019 0.000 2.033 19 E HA -0.193 nan 4.350 nan 0.000 0.189 19 E C 2.207 178.793 176.600 -0.023 0.000 0.979 19 E CA 2.405 58.792 56.400 -0.020 0.000 0.802 19 E CB -0.412 29.276 29.700 -0.019 0.000 0.763 19 E HN -0.722 7.493 8.360 -0.019 0.134 0.449 20 I N 0.315 120.871 120.570 -0.024 0.000 2.163 20 I HA -0.502 nan 4.170 nan 0.000 0.243 20 I C 2.245 178.348 176.117 -0.023 0.000 1.085 20 I CA 4.398 65.684 61.300 -0.024 0.000 1.347 20 I CB 0.025 38.011 38.000 -0.024 0.000 1.044 20 I HN 0.141 8.337 8.210 -0.024 0.000 0.408 21 L N -2.844 118.366 121.223 -0.021 0.000 2.141 21 L HA -0.390 nan 4.340 nan 0.000 0.209 21 L C 2.197 179.046 176.870 -0.036 0.000 1.094 21 L CA 2.840 57.665 54.840 -0.025 0.000 0.763 21 L CB -0.949 41.098 42.059 -0.021 0.000 0.908 21 L HN 0.066 8.285 8.230 -0.019 0.000 0.437 22 Q N 0.322 120.102 119.800 -0.032 0.000 2.046 22 Q HA -0.321 nan 4.340 nan 0.000 0.200 22 Q C 2.311 178.287 176.000 -0.040 0.000 0.975 22 Q CA 3.559 59.340 55.803 -0.036 0.000 0.836 22 Q CB -0.049 28.671 28.738 -0.029 0.000 0.896 22 Q HN -0.015 8.239 8.270 -0.027 0.000 0.428 23 K N -1.607 118.772 120.400 -0.036 0.000 2.155 23 K HA -0.171 nan 4.320 nan 0.000 0.203 23 K C 2.742 179.314 176.600 -0.047 0.000 1.052 23 K CA 2.347 58.611 56.287 -0.037 0.000 0.948 23 K CB -0.362 32.120 32.500 -0.029 0.000 0.728 23 K HN -0.051 8.180 8.250 -0.031 0.000 0.448 24 T N 3.227 117.752 114.554 -0.048 0.000 2.701 24 T HA -0.254 nan 4.350 nan 0.000 0.263 24 T C 1.385 176.034 174.700 -0.085 0.000 1.040 24 T CA 5.204 67.269 62.100 -0.059 0.000 1.147 24 T CB -0.537 68.304 68.868 -0.045 0.000 0.865 24 T HN 0.064 8.280 8.240 -0.040 0.000 0.426 25 K N 1.339 121.686 120.400 -0.088 0.000 2.063 25 K HA -0.475 nan 4.320 nan 0.000 0.208 25 K C 2.033 178.566 176.600 -0.112 0.000 1.048 25 K CA 3.593 59.810 56.287 -0.115 0.000 0.928 25 K CB -0.209 32.232 32.500 -0.098 0.000 0.713 25 K HN -0.376 7.831 8.250 -0.071 0.000 0.442 26 Q N -2.039 117.711 119.800 -0.083 0.000 2.167 26 Q HA -0.295 nan 4.340 nan 0.000 0.202 26 Q C 2.761 178.713 176.000 -0.080 0.000 0.970 26 Q CA 2.729 58.488 55.803 -0.074 0.000 0.855 26 Q CB -0.021 28.685 28.738 -0.053 0.000 0.911 26 Q HN -0.149 8.079 8.270 -0.070 0.000 0.438 27 L N 0.876 122.049 121.223 -0.083 0.000 2.005 27 L HA -0.261 nan 4.340 nan 0.000 0.207 27 L C 1.186 177.993 176.870 -0.105 0.000 1.072 27 L CA 2.797 57.584 54.840 -0.089 0.000 0.744 27 L CB -0.461 41.545 42.059 -0.087 0.000 0.895 27 L HN -0.424 7.655 8.230 -0.080 0.103 0.433 28 L N -1.668 119.477 121.223 -0.130 0.000 1.997 28 L HA -0.637 nan 4.340 nan 0.000 0.216 28 L C 2.089 178.860 176.870 -0.165 0.000 1.074 28 L CA 3.783 58.517 54.840 -0.175 0.000 0.763 28 L CB -0.822 41.069 42.059 -0.280 0.000 0.890 28 L HN 0.191 8.344 8.230 -0.128 0.000 0.434 29 E N -1.781 118.323 120.200 -0.160 0.000 2.114 29 E HA -0.477 nan 4.350 nan 0.000 0.199 29 E C 2.600 179.149 176.600 -0.083 0.000 1.008 29 E CA 3.327 59.654 56.400 -0.122 0.000 0.810 29 E CB -0.363 29.275 29.700 -0.103 0.000 0.739 29 E HN -0.185 8.078 8.360 -0.162 0.000 0.456 30 K N -0.829 119.524 120.400 -0.079 0.000 2.103 30 K HA -0.172 nan 4.320 nan 0.000 0.204 30 K C 2.276 178.834 176.600 -0.070 0.000 1.052 30 K CA 2.145 58.392 56.287 -0.067 0.000 0.945 30 K CB -0.424 32.040 32.500 -0.060 0.000 0.722 30 K HN -0.739 7.450 8.250 -0.085 0.010 0.443 31 I N 0.338 120.867 120.570 -0.069 0.000 2.226 31 I HA -0.523 nan 4.170 nan 0.000 0.245 31 I C 1.992 178.088 176.117 -0.035 0.000 1.100 31 I CA 4.326 65.595 61.300 -0.053 0.000 1.374 31 I CB 0.059 38.038 38.000 -0.035 0.000 1.057 31 I HN -0.215 7.868 8.210 -0.078 0.080 0.413 32 I N -1.680 118.883 120.570 -0.012 0.000 2.315 32 I HA -0.591 nan 4.170 nan 0.000 0.248 32 I C 1.838 177.934 176.117 -0.034 0.000 1.117 32 I CA 4.160 65.484 61.300 0.039 0.000 1.404 32 I CB -0.425 37.627 38.000 0.087 0.000 1.071 32 I HN 0.078 8.267 8.210 -0.035 0.000 0.419 33 E N 0.345 120.502 120.200 -0.073 0.000 2.028 33 E HA -0.293 nan 4.350 nan 0.000 0.190 33 E C 2.374 178.816 176.600 -0.263 0.000 0.984 33 E CA 3.225 59.557 56.400 -0.112 0.000 0.800 33 E CB -0.254 29.403 29.700 -0.072 0.000 0.758 33 E HN -0.455 7.777 8.360 -0.063 0.090 0.448 34 E N -1.867 118.208 120.200 -0.208 0.000 2.097 34 E HA -0.292 nan 4.350 nan 0.000 0.196 34 E C 1.433 177.822 176.600 -0.351 0.000 1.000 34 E CA 2.463 58.724 56.400 -0.232 0.000 0.804 34 E CB 0.130 29.754 29.700 -0.127 0.000 0.740 34 E HN -0.299 7.980 8.360 -0.135 0.000 0.454 35 N N -4.780 113.759 118.700 -0.268 0.000 2.236 35 N HA 0.051 nan 4.740 nan 0.000 0.196 35 N C -0.894 174.567 175.510 -0.082 0.000 1.114 35 N CA 0.060 53.019 53.050 -0.152 0.000 0.859 35 N CB 1.496 39.954 38.487 -0.048 0.000 0.982 35 N HN -0.451 7.816 8.380 -0.189 0.000 0.493 36 H N -5.532 113.556 119.070 0.030 0.000 2.791 36 H HA -0.297 nan 4.556 nan 0.000 0.302 36 H C -0.732 174.625 175.328 0.049 0.000 1.198 36 H CA 0.711 56.781 56.048 0.036 0.000 1.145 36 H CB -2.956 26.818 29.762 0.020 0.000 1.385 36 H HN -0.148 7.708 8.280 -0.396 0.186 0.409 37 T N 1.599 116.228 114.554 0.125 0.000 2.919 37 T HA -0.045 nan 4.350 nan 0.000 0.302 37 T C -0.226 174.549 174.700 0.124 0.000 1.031 37 T CA 1.624 63.797 62.100 0.122 0.000 1.127 37 T CB 0.349 69.315 68.868 0.163 0.000 0.952 37 T HN -0.533 7.760 8.240 0.088 0.000 0.540 38 K N 4.153 124.565 120.400 0.020 0.000 2.221 38 K HA 0.567 nan 4.320 nan 0.000 0.258 38 K C -0.154 176.297 176.600 -0.248 0.000 0.944 38 K CA -3.683 52.583 56.287 -0.034 0.000 0.823 38 K CB 0.086 32.568 32.500 -0.030 0.000 1.113 38 K HN -0.293 8.084 8.250 -0.010 -0.132 0.431 39 P HA -0.292 nan 4.420 nan 0.000 0.216 39 P C 1.190 178.175 177.300 -0.524 0.000 1.154 39 P CA 2.670 65.191 63.100 -0.966 0.000 0.865 39 P CB -0.058 31.056 31.700 -0.976 0.000 0.789 40 E N -2.327 117.705 120.200 -0.281 0.000 2.401 40 E HA -0.212 nan 4.350 nan 0.000 0.199 40 E C 0.843 177.356 176.600 -0.146 0.000 1.023 40 E CA 2.190 58.485 56.400 -0.175 0.000 0.859 40 E CB -1.469 28.164 29.700 -0.112 0.000 0.780 40 E HN 0.470 8.690 8.360 -0.233 0.000 0.523 41 D N -0.711 119.594 120.400 -0.159 0.000 2.348 41 D HA 0.086 nan 4.640 nan 0.000 0.211 41 D C -0.797 175.431 176.300 -0.120 0.000 0.998 41 D CA 0.682 54.615 54.000 -0.111 0.000 0.873 41 D CB 0.865 41.618 40.800 -0.078 0.000 0.925 41 D HN -0.321 7.864 8.370 -0.202 0.063 0.524 42 V N 1.622 121.420 119.914 -0.193 0.000 2.408 42 V HA 0.008 nan 4.120 nan 0.000 0.267 42 V C 0.896 176.935 176.094 -0.091 0.000 1.047 42 V CA 1.037 63.251 62.300 -0.145 0.000 0.937 42 V CB 0.016 31.690 31.823 -0.249 0.000 0.999 42 V HN -0.366 7.514 8.190 -0.275 0.146 0.472 43 V N 8.903 128.791 119.914 -0.043 0.000 2.237 43 V HA -0.201 nan 4.120 nan 0.000 0.245 43 V C -0.025 176.062 176.094 -0.012 0.000 1.046 43 V CA 2.789 65.074 62.300 -0.025 0.000 1.007 43 V CB 0.364 32.181 31.823 -0.010 0.000 0.638 43 V HN 0.896 9.066 8.190 -0.033 0.000 0.445 44 Q N -7.633 112.170 119.800 0.006 0.000 2.782 44 Q HA 0.458 nan 4.340 nan 0.000 0.308 44 Q C -2.594 173.435 176.000 0.050 0.000 0.883 44 Q CA -0.957 54.861 55.803 0.025 0.000 0.755 44 Q CB 3.453 32.202 28.738 0.018 0.000 1.454 44 Q HN -0.755 7.520 8.270 0.009 0.000 0.452 45 M N -0.536 119.099 119.600 0.060 0.000 2.421 45 M HA 0.686 nan 4.480 nan 0.000 0.287 45 M C -2.645 173.681 176.300 0.043 0.000 1.183 45 M CA -0.187 55.157 55.300 0.072 0.000 0.916 45 M CB 4.322 36.998 32.600 0.127 0.000 1.701 45 M HN 0.097 8.417 8.290 0.050 0.000 0.470 46 L N 2.423 123.666 121.223 0.033 0.000 2.410 46 L HA 0.772 nan 4.340 nan 0.000 0.270 46 L C -1.903 174.976 176.870 0.016 0.000 0.983 46 L CA -0.892 53.959 54.840 0.017 0.000 0.822 46 L CB 3.072 45.141 42.059 0.015 0.000 1.285 46 L HN 0.512 8.765 8.230 0.038 0.000 0.409 47 L N 3.105 124.334 121.223 0.011 0.000 2.362 47 L HA 0.676 nan 4.340 nan 0.000 0.275 47 L C -1.540 175.344 176.870 0.022 0.000 0.998 47 L CA -1.029 53.819 54.840 0.013 0.000 0.820 47 L CB 2.428 44.495 42.059 0.013 0.000 1.270 47 L HN 0.410 8.643 8.230 0.004 0.000 0.415 48 S N 1.329 117.042 115.700 0.021 0.000 2.648 48 S HA 0.868 nan 4.470 nan 0.000 0.305 48 S C -1.662 172.953 174.600 0.024 0.000 1.094 48 S CA -2.171 56.047 58.200 0.029 0.000 0.983 48 S CB 2.957 66.171 63.200 0.024 0.000 1.101 48 S HN 0.658 8.976 8.310 0.014 0.000 0.514 49 A N -1.639 121.195 122.820 0.025 0.000 2.549 49 A HA 0.624 nan 4.320 nan 0.000 0.297 49 A C -1.117 176.463 177.584 -0.006 0.000 1.061 49 A CA -0.688 51.350 52.037 0.003 0.000 0.690 49 A CB 3.008 22.003 19.000 -0.008 0.000 1.287 49 A HN -0.022 8.149 8.150 0.035 0.000 0.402 50 T N -0.794 113.747 114.554 -0.021 0.000 2.906 50 T HA 0.060 nan 4.350 nan 0.000 0.320 50 T C -0.201 174.469 174.700 -0.050 0.000 1.088 50 T CA -1.101 60.984 62.100 -0.025 0.000 1.120 50 T CB -1.366 67.486 68.868 -0.026 0.000 1.000 50 T HN 0.129 8.356 8.240 -0.021 0.000 0.550 51 P HA 0.047 nan 4.420 nan 0.000 0.239 51 P C -0.987 176.286 177.300 -0.044 0.000 1.184 51 P CA 1.191 64.294 63.100 0.005 0.000 0.760 51 P CB -0.172 31.558 31.700 0.050 0.000 0.884 52 D N -4.256 116.070 120.400 -0.123 0.000 2.340 52 D HA -0.079 nan 4.640 nan 0.000 0.217 52 D C -0.769 175.296 176.300 -0.392 0.000 1.081 52 D CA -0.622 53.283 54.000 -0.158 0.000 0.842 52 D CB -0.842 39.923 40.800 -0.058 0.000 0.934 52 D HN -0.028 8.218 8.370 -0.089 0.070 0.511 53 L N -0.012 120.877 121.223 -0.557 0.000 2.325 53 L HA 0.261 nan 4.340 nan 0.000 0.281 53 L C -0.585 175.896 176.870 -0.649 0.000 1.004 53 L CA -0.511 54.049 54.840 -0.468 0.000 0.823 53 L CB 1.895 43.828 42.059 -0.211 0.000 1.236 53 L HN -0.565 7.334 8.230 -0.463 0.054 0.415 54 H N 3.227 122.259 119.070 -0.062 0.000 3.398 54 H HA 0.157 nan 4.556 nan 0.000 0.260 54 H C 0.144 175.391 175.328 -0.135 0.000 1.189 54 H CA 0.127 56.114 56.048 -0.101 0.000 1.145 54 H CB 0.813 30.527 29.762 -0.081 0.000 1.599 54 H HN 0.331 8.921 8.280 -0.201 -0.432 0.615 55 A N 0.922 123.715 122.820 -0.045 0.000 1.872 55 A HA -0.136 nan 4.320 nan 0.000 0.214 55 A C -1.092 176.432 177.584 -0.099 0.000 1.187 55 A CA 1.930 53.935 52.037 -0.054 0.000 0.614 55 A CB 0.747 19.723 19.000 -0.040 0.000 0.826 55 A HN -0.334 7.956 8.150 -0.072 -0.183 0.442 56 V N -4.124 115.722 119.914 -0.114 0.000 3.147 56 V HA 0.285 nan 4.120 nan 0.000 0.306 56 V C -1.931 174.102 176.094 -0.100 0.000 1.209 56 V CA -1.816 60.416 62.300 -0.113 0.000 1.023 56 V CB 3.061 34.865 31.823 -0.033 0.000 1.059 56 V HN -0.488 7.641 8.190 -0.102 0.000 0.435 57 F N 4.484 124.433 119.950 -0.002 0.000 2.445 57 F HA 0.425 nan 4.527 nan 0.000 0.359 57 F C -1.049 174.743 175.800 -0.014 0.000 1.101 57 F CA -2.294 55.703 58.000 -0.004 0.000 1.177 57 F CB 0.252 39.252 39.000 0.001 0.000 1.110 57 F HN 0.165 8.481 8.300 0.027 0.000 0.522 58 P HA -0.225 nan 4.420 nan 0.000 0.223 58 P C -0.161 177.174 177.300 0.058 0.000 1.144 58 P CA 1.777 64.925 63.100 0.079 0.000 0.783 58 P CB -0.245 31.485 31.700 0.050 0.000 0.771 59 A N -2.170 120.696 122.820 0.077 0.000 2.121 59 A HA -0.196 nan 4.320 nan 0.000 0.218 59 A C 1.824 179.421 177.584 0.021 0.000 1.154 59 A CA 2.292 54.342 52.037 0.022 0.000 0.679 59 A CB -0.880 18.106 19.000 -0.024 0.000 0.795 59 A HN -0.188 7.990 8.150 0.130 0.051 0.458 60 K N -0.489 119.946 120.400 0.057 0.000 2.152 60 K HA -0.317 nan 4.320 nan 0.000 0.206 60 K C 1.827 178.427 176.600 0.001 0.000 1.048 60 K CA 2.927 59.239 56.287 0.041 0.000 0.933 60 K CB -0.138 32.401 32.500 0.065 0.000 0.721 60 K HN 0.246 8.412 8.250 0.107 0.149 0.447 61 A N -1.583 121.227 122.820 -0.015 0.000 2.070 61 A HA -0.133 nan 4.320 nan 0.000 0.220 61 A C 2.403 179.932 177.584 -0.090 0.000 1.159 61 A CA 2.585 54.591 52.037 -0.052 0.000 0.656 61 A CB -0.551 18.413 19.000 -0.060 0.000 0.800 61 A HN -0.507 7.620 8.150 -0.001 0.023 0.453 62 V N -1.294 118.572 119.914 -0.081 0.000 2.667 62 V HA -0.339 nan 4.120 nan 0.000 0.252 62 V C 1.991 178.038 176.094 -0.079 0.000 1.065 62 V CA 3.149 65.378 62.300 -0.118 0.000 1.083 62 V CB -0.947 30.854 31.823 -0.036 0.000 0.692 62 V HN -0.136 7.857 8.190 -0.046 0.169 0.468 63 R N -2.298 118.177 120.500 -0.042 0.000 2.285 63 R HA -0.244 nan 4.340 nan 0.000 0.213 63 R C 1.063 177.338 176.300 -0.042 0.000 1.068 63 R CA 1.882 57.965 56.100 -0.029 0.000 1.004 63 R CB -0.252 30.035 30.300 -0.022 0.000 0.873 63 R HN -0.700 7.523 8.270 -0.035 0.025 0.467 64 E N -2.302 117.856 120.200 -0.071 0.000 2.394 64 E HA 0.023 nan 4.350 nan 0.000 0.191 64 E C -0.429 176.113 176.600 -0.097 0.000 1.044 64 E CA -0.443 55.916 56.400 -0.069 0.000 0.939 64 E CB 0.161 29.821 29.700 -0.068 0.000 1.089 64 E HN -0.646 7.504 8.360 -0.090 0.156 0.456 65 L N 0.796 121.941 121.223 -0.129 0.000 2.316 65 L HA 0.254 nan 4.340 nan 0.000 0.280 65 L C -0.546 176.324 176.870 0.001 0.000 1.006 65 L CA -1.256 53.470 54.840 -0.189 0.000 0.836 65 L CB 1.609 43.313 42.059 -0.590 0.000 1.221 65 L HN -0.818 7.264 8.230 -0.103 0.086 0.418 66 S N 5.395 121.132 115.700 0.060 0.000 2.549 66 S HA -0.168 nan 4.470 nan 0.000 0.286 66 S C 0.788 175.547 174.600 0.264 0.000 1.314 66 S CA 2.346 60.621 58.200 0.124 0.000 1.062 66 S CB 0.526 63.777 63.200 0.085 0.000 0.865 66 S HN 0.814 9.136 8.310 0.020 0.000 0.498 67 G N 2.491 111.419 108.800 0.212 0.000 2.199 67 G HA2 -0.227 nan 3.960 nan 0.000 0.254 67 G HA3 -0.227 nan 3.960 nan 0.000 0.254 67 G C 0.260 175.292 174.900 0.220 0.000 0.982 67 G CA 0.298 45.517 45.100 0.198 0.000 0.632 67 G HN 0.595 8.971 8.290 0.144 0.000 0.529 68 W N -0.189 121.109 121.300 -0.004 0.000 3.194 68 W HA 0.344 nan 4.660 nan 0.000 0.408 68 W C 0.423 176.911 176.519 -0.053 0.000 1.072 68 W CA -1.697 55.644 57.345 -0.007 0.000 1.953 68 W CB -0.570 28.884 29.460 -0.011 0.000 1.091 68 W HN -0.565 7.858 8.180 0.499 0.057 0.699 69 Q N 1.093 120.909 119.800 0.027 0.000 2.096 69 Q HA -0.275 nan 4.340 nan 0.000 0.204 69 Q C 0.438 176.278 176.000 -0.267 0.000 0.982 69 Q CA 2.738 58.405 55.803 -0.226 0.000 0.850 69 Q CB -0.483 27.897 28.738 -0.597 0.000 0.901 69 Q HN 0.221 8.445 8.270 0.032 0.065 0.422 70 Y N -4.607 115.712 120.300 0.032 0.000 2.461 70 Y HA 0.046 nan 4.550 nan 0.000 0.277 70 Y C -0.794 175.100 175.900 -0.009 0.000 1.182 70 Y CA -0.611 57.490 58.100 0.003 0.000 1.276 70 Y CB 0.328 38.776 38.460 -0.020 0.000 1.087 70 Y HN -0.187 8.104 8.280 0.057 0.023 0.519 71 V N 4.000 123.981 119.914 0.112 0.000 2.439 71 V HA 0.093 nan 4.120 nan 0.000 0.271 71 V C -1.709 174.439 176.094 0.090 0.000 1.040 71 V CA -2.244 60.096 62.300 0.067 0.000 1.002 71 V CB -0.766 31.108 31.823 0.085 0.000 1.000 71 V HN -0.584 7.604 8.190 0.115 0.071 0.477 72 P HA 0.190 nan 4.420 nan 0.000 0.276 72 P C -1.824 175.504 177.300 0.047 0.000 1.235 72 P CA -0.134 62.993 63.100 0.046 0.000 0.772 72 P CB 0.432 32.150 31.700 0.030 0.000 0.871 73 V N -5.581 114.351 119.914 0.030 0.000 3.114 73 V HA 0.648 nan 4.120 nan 0.000 0.308 73 V C -1.655 174.425 176.094 -0.025 0.000 1.168 73 V CA -2.320 59.992 62.300 0.020 0.000 1.015 73 V CB 3.844 35.690 31.823 0.039 0.000 1.050 73 V HN -0.102 8.097 8.190 0.015 0.000 0.433 74 T N 1.720 116.252 114.554 -0.037 0.000 2.853 74 T HA 0.425 nan 4.350 nan 0.000 0.311 74 T C -2.093 172.566 174.700 -0.070 0.000 1.307 74 T CA -0.161 61.889 62.100 -0.082 0.000 1.019 74 T CB 2.327 71.157 68.868 -0.064 0.000 1.264 74 T HN 0.166 8.396 8.240 -0.017 0.000 0.497 75 C N 3.169 122.404 119.300 -0.110 0.000 2.423 75 C HA 0.882 nan 4.460 nan 0.000 0.378 75 C C -1.068 173.922 174.990 -0.001 0.000 1.244 75 C CA -1.803 57.192 59.018 -0.040 0.000 1.978 75 C CB 2.276 30.006 27.740 -0.017 0.000 2.252 75 C HN 0.298 8.420 8.230 -0.179 0.000 0.526 76 M N -2.788 116.838 119.600 0.043 0.000 2.732 76 M HA 0.377 nan 4.480 nan 0.000 0.272 76 M C -2.869 173.468 176.300 0.062 0.000 1.203 76 M CA -0.639 54.690 55.300 0.048 0.000 0.841 76 M CB 2.534 35.151 32.600 0.028 0.000 1.685 76 M HN 0.632 8.955 8.290 0.055 0.000 0.492 77 Q N 0.633 120.468 119.800 0.059 0.000 2.261 77 Q HA 0.161 nan 4.340 nan 0.000 0.252 77 Q C -1.185 174.837 176.000 0.036 0.000 0.915 77 Q CA -0.403 55.432 55.803 0.053 0.000 0.915 77 Q CB 1.835 30.608 28.738 0.058 0.000 1.204 77 Q HN -0.013 8.290 8.270 0.055 0.000 0.421 78 E N 7.382 127.599 120.200 0.028 0.000 2.392 78 E HA -0.079 nan 4.350 nan 0.000 0.259 78 E C -1.117 175.496 176.600 0.022 0.000 1.108 78 E CA -0.507 55.907 56.400 0.022 0.000 0.916 78 E CB 1.081 30.791 29.700 0.017 0.000 0.989 78 E HN -0.104 8.172 8.360 0.025 0.099 0.432 79 M N 0.191 119.802 119.600 0.019 0.000 2.242 79 M HA 0.080 nan 4.480 nan 0.000 0.344 79 M C -0.567 175.742 176.300 0.016 0.000 1.140 79 M CA 0.087 55.398 55.300 0.018 0.000 1.160 79 M CB 0.746 33.355 32.600 0.015 0.000 1.491 79 M HN -0.005 8.296 8.290 0.018 0.000 0.459 80 D N 1.919 122.329 120.400 0.017 0.000 2.411 80 D HA 0.063 nan 4.640 nan 0.000 0.225 80 D C -0.752 175.556 176.300 0.012 0.000 1.156 80 D CA -0.384 53.625 54.000 0.015 0.000 0.874 80 D CB 0.109 40.921 40.800 0.019 0.000 1.034 80 D HN 0.049 8.430 8.370 0.018 0.000 0.502 81 V N 5.477 125.397 119.914 0.010 0.000 2.495 81 V HA 0.167 nan 4.120 nan 0.000 0.298 81 V C 0.029 176.127 176.094 0.006 0.000 1.031 81 V CA -0.931 61.373 62.300 0.007 0.000 0.871 81 V CB 3.044 34.871 31.823 0.006 0.000 0.988 81 V HN 0.023 8.219 8.190 0.009 0.000 0.432 82 T N 7.484 122.042 114.554 0.005 0.000 2.831 82 T HA -0.004 nan 4.350 nan 0.000 0.291 82 T C 1.014 175.716 174.700 0.003 0.000 0.981 82 T CA 1.895 63.998 62.100 0.004 0.000 1.174 82 T CB -0.137 68.733 68.868 0.004 0.000 0.929 82 T HN 0.509 8.753 8.240 0.005 0.000 0.532 83 G N 5.837 114.639 108.800 0.003 0.000 2.148 83 G HA2 -0.243 nan 3.960 nan 0.000 0.254 83 G HA3 -0.243 nan 3.960 nan 0.000 0.254 83 G C -0.189 174.712 174.900 0.001 0.000 0.981 83 G CA -0.022 45.078 45.100 0.001 0.000 0.670 83 G HN 0.208 8.500 8.290 0.004 0.000 0.528 84 G N -1.120 107.682 108.800 0.003 0.000 2.432 84 G HA2 -0.017 nan 3.960 nan 0.000 0.257 84 G HA3 -0.017 nan 3.960 nan 0.000 0.257 84 G C 0.303 175.205 174.900 0.005 0.000 1.238 84 G CA -0.701 44.402 45.100 0.004 0.000 0.838 84 G HN -0.246 7.939 8.290 0.004 0.107 0.547 85 L N 2.934 124.161 121.223 0.006 0.000 2.720 85 L HA -0.247 nan 4.340 nan 0.000 0.289 85 L C 0.074 176.947 176.870 0.005 0.000 1.232 85 L CA 0.813 55.658 54.840 0.008 0.000 0.915 85 L CB 0.834 42.903 42.059 0.016 0.000 1.184 85 L HN 0.167 8.401 8.230 0.006 0.000 0.491 86 K N 4.474 124.875 120.400 0.001 0.000 2.098 86 K HA 0.071 nan 4.320 nan 0.000 0.257 86 K C -0.261 176.333 176.600 -0.009 0.000 0.999 86 K CA -1.033 55.251 56.287 -0.005 0.000 0.924 86 K CB 0.624 33.120 32.500 -0.006 0.000 1.028 86 K HN -0.070 8.182 8.250 0.002 0.000 0.466 87 K N -3.942 116.445 120.400 -0.022 0.000 3.096 87 K HA -0.446 nan 4.320 nan 0.000 0.266 87 K C -1.144 175.444 176.600 -0.020 0.000 1.043 87 K CA 0.669 56.938 56.287 -0.030 0.000 0.758 87 K CB -2.094 30.391 32.500 -0.025 0.000 1.260 87 K HN 0.148 8.724 8.250 -0.027 -0.343 0.481 88 C N -2.273 117.019 119.300 -0.014 0.000 2.303 88 C HA 0.732 nan 4.460 nan 0.000 0.326 88 C C -1.240 173.747 174.990 -0.005 0.000 1.285 88 C CA -1.712 57.305 59.018 -0.001 0.000 1.675 88 C CB 1.291 29.039 27.740 0.014 0.000 2.289 88 C HN -0.425 7.787 8.230 -0.017 0.008 0.512 89 I N 8.599 129.165 120.570 -0.007 0.000 2.336 89 I HA 0.454 nan 4.170 nan 0.000 0.292 89 I C -1.789 174.320 176.117 -0.012 0.000 0.991 89 I CA -0.519 60.776 61.300 -0.009 0.000 1.227 89 I CB 1.627 39.618 38.000 -0.015 0.000 1.366 89 I HN 0.871 9.076 8.210 -0.008 0.000 0.466 90 R N 5.800 126.296 120.500 -0.006 0.000 2.664 90 R HA 0.813 nan 4.340 nan 0.000 0.286 90 R C -2.204 174.084 176.300 -0.020 0.000 0.967 90 R CA -1.366 54.726 56.100 -0.014 0.000 0.933 90 R CB 3.253 33.561 30.300 0.013 0.000 1.146 90 R HN 0.232 8.503 8.270 0.002 0.000 0.468 91 V N 2.150 122.042 119.914 -0.036 0.000 2.769 91 V HA 0.829 nan 4.120 nan 0.000 0.312 91 V C -2.410 173.684 176.094 -0.000 0.000 1.061 91 V CA -2.813 59.477 62.300 -0.016 0.000 0.931 91 V CB 3.950 35.758 31.823 -0.025 0.000 1.010 91 V HN 0.421 8.472 8.190 -0.065 0.100 0.433 92 M N 8.017 127.629 119.600 0.020 0.000 2.022 92 M HA 0.546 nan 4.480 nan 0.000 0.298 92 M C -2.328 174.001 176.300 0.048 0.000 0.909 92 M CA -0.949 54.371 55.300 0.033 0.000 0.914 92 M CB 2.764 35.381 32.600 0.029 0.000 1.486 92 M HN 0.556 8.859 8.290 0.021 0.000 0.415 93 M N 7.607 127.245 119.600 0.063 0.000 2.180 93 M HA 0.544 nan 4.480 nan 0.000 0.350 93 M C -1.873 174.469 176.300 0.071 0.000 1.125 93 M CA -1.105 54.245 55.300 0.083 0.000 1.031 93 M CB 3.077 35.742 32.600 0.109 0.000 1.623 93 M HN 0.910 9.127 8.290 0.066 0.112 0.451 94 T N 8.707 123.295 114.554 0.056 0.000 2.770 94 T HA 0.583 nan 4.350 nan 0.000 0.297 94 T C -1.454 173.261 174.700 0.025 0.000 0.997 94 T CA -0.397 61.727 62.100 0.039 0.000 0.949 94 T CB -0.376 68.509 68.868 0.028 0.000 0.941 94 T HN 0.575 8.849 8.240 0.057 0.000 0.457 95 V N 0.982 120.911 119.914 0.025 0.000 2.581 95 V HA 0.750 nan 4.120 nan 0.000 0.303 95 V C -1.647 174.449 176.094 0.003 0.000 1.041 95 V CA -3.603 58.702 62.300 0.008 0.000 0.907 95 V CB 2.033 33.868 31.823 0.019 0.000 0.994 95 V HN 1.023 9.235 8.190 0.035 0.000 0.442 96 Q N 5.598 125.391 119.800 -0.012 0.000 2.262 96 Q HA -0.003 nan 4.340 nan 0.000 0.272 96 Q C -1.017 174.981 176.000 -0.003 0.000 1.076 96 Q CA 0.886 56.683 55.803 -0.011 0.000 0.905 96 Q CB 0.226 28.950 28.738 -0.024 0.000 1.182 96 Q HN 0.177 8.432 8.270 -0.026 0.000 0.390 97 T N 6.882 121.439 114.554 0.004 0.000 2.802 97 T HA 0.323 nan 4.350 nan 0.000 0.311 97 T C -2.313 172.392 174.700 0.008 0.000 1.405 97 T CA -0.313 61.792 62.100 0.009 0.000 1.016 97 T CB 2.543 71.421 68.868 0.017 0.000 1.352 97 T HN 0.241 8.483 8.240 0.004 0.000 0.498 98 D N 0.793 121.198 120.400 0.008 0.000 2.599 98 D HA 0.138 nan 4.640 nan 0.000 0.249 98 D C -1.154 175.152 176.300 0.009 0.000 1.313 98 D CA -0.109 53.895 54.000 0.007 0.000 0.815 98 D CB 0.788 41.589 40.800 0.002 0.000 1.077 98 D HN 0.142 8.518 8.370 0.009 0.000 0.492 99 V N 3.110 123.032 119.914 0.013 0.000 2.614 99 V HA 0.240 nan 4.120 nan 0.000 0.291 99 V C -1.768 174.335 176.094 0.015 0.000 1.049 99 V CA -2.592 59.717 62.300 0.015 0.000 1.038 99 V CB 0.185 32.020 31.823 0.020 0.000 0.980 99 V HN -0.443 7.691 8.190 0.015 0.066 0.481 100 P HA -0.005 nan 4.420 nan 0.000 0.265 100 P C 0.325 177.638 177.300 0.023 0.000 1.193 100 P CA -0.128 62.983 63.100 0.018 0.000 0.765 100 P CB 0.932 32.642 31.700 0.017 0.000 0.823 101 Q N 3.534 123.354 119.800 0.033 0.000 2.217 101 Q HA -0.374 nan 4.340 nan 0.000 0.209 101 Q C 1.732 177.771 176.000 0.064 0.000 0.988 101 Q CA 3.959 59.794 55.803 0.053 0.000 0.878 101 Q CB -0.202 28.570 28.738 0.057 0.000 0.909 101 Q HN 0.595 8.884 8.270 0.031 0.000 0.424 102 D N -4.880 115.549 120.400 0.048 0.000 2.363 102 D HA -0.127 nan 4.640 nan 0.000 0.220 102 D C 0.704 177.024 176.300 0.033 0.000 0.994 102 D CA 1.537 55.567 54.000 0.049 0.000 0.890 102 D CB -0.661 40.161 40.800 0.037 0.000 0.906 102 D HN 0.249 8.602 8.370 0.038 0.040 0.530 103 Q N -2.428 117.381 119.800 0.014 0.000 2.139 103 Q HA 0.096 nan 4.340 nan 0.000 0.219 103 Q C -1.108 174.871 176.000 -0.035 0.000 0.805 103 Q CA -0.741 55.062 55.803 -0.001 0.000 1.024 103 Q CB 1.791 30.535 28.738 0.010 0.000 1.163 103 Q HN -0.089 7.992 8.270 0.016 0.198 0.485 104 I N 0.728 121.248 120.570 -0.082 0.000 2.395 104 I HA -0.105 nan 4.170 nan 0.000 0.289 104 I C -0.690 175.218 176.117 -0.348 0.000 1.023 104 I CA -0.871 60.317 61.300 -0.186 0.000 1.350 104 I CB 0.288 38.174 38.000 -0.190 0.000 1.409 104 I HN -0.890 7.286 8.210 -0.056 0.000 0.507 105 R N 7.315 127.645 120.500 -0.283 0.000 2.202 105 R HA 0.108 nan 4.340 nan 0.000 0.334 105 R C -1.388 174.755 176.300 -0.262 0.000 1.036 105 R CA -1.062 54.906 56.100 -0.220 0.000 0.878 105 R CB 0.952 31.187 30.300 -0.109 0.000 1.067 105 R HN 0.048 8.535 8.270 -0.206 -0.341 0.457 106 H N 2.426 121.526 119.070 0.051 0.000 2.473 106 H HA 0.121 nan 4.556 nan 0.000 0.327 106 H C -0.567 174.752 175.328 -0.015 0.000 1.105 106 H CA -0.151 55.916 56.048 0.033 0.000 1.280 106 H CB 1.533 31.401 29.762 0.176 0.000 1.450 106 H HN 0.211 8.506 8.280 0.025 0.000 0.492 107 V N 5.709 125.550 119.914 -0.121 0.000 2.357 107 V HA 0.214 nan 4.120 nan 0.000 0.284 107 V C -1.692 174.135 176.094 -0.445 0.000 1.018 107 V CA -0.536 61.667 62.300 -0.161 0.000 0.841 107 V CB 0.984 32.737 31.823 -0.117 0.000 0.991 107 V HN 0.381 8.466 8.190 -0.175 0.000 0.437 108 Y N 6.538 126.854 120.300 0.028 0.000 2.478 108 Y HA 0.489 nan 4.550 nan 0.000 0.329 108 Y C -0.653 175.251 175.900 0.007 0.000 0.967 108 Y CA -1.024 57.086 58.100 0.016 0.000 1.255 108 Y CB 0.384 38.854 38.460 0.017 0.000 1.103 108 Y HN 0.189 8.565 8.280 0.160 0.000 0.497 109 L N 2.917 124.168 121.223 0.046 0.000 2.332 109 L HA 0.256 nan 4.340 nan 0.000 0.269 109 L C -0.052 176.843 176.870 0.042 0.000 1.016 109 L CA -1.029 53.831 54.840 0.034 0.000 0.809 109 L CB 1.613 43.668 42.059 -0.007 0.000 1.280 109 L HN 0.916 9.038 8.230 -0.014 0.099 0.447 110 E N -2.587 117.630 120.200 0.029 0.000 3.148 110 E HA -0.494 nan 4.350 nan 0.000 0.342 110 E C 1.653 178.270 176.600 0.029 0.000 1.461 110 E CA 2.403 58.816 56.400 0.021 0.000 1.588 110 E CB -1.359 28.347 29.700 0.011 0.000 1.798 110 E HN 0.348 8.723 8.360 0.025 0.000 0.512 111 K N 0.818 121.233 120.400 0.025 0.000 2.432 111 K HA -0.103 nan 4.320 nan 0.000 0.196 111 K C 1.968 178.594 176.600 0.043 0.000 1.038 111 K CA 1.777 58.080 56.287 0.026 0.000 0.986 111 K CB -0.020 32.490 32.500 0.016 0.000 0.782 111 K HN 0.045 8.307 8.250 0.020 0.000 0.485 112 A N -0.528 122.333 122.820 0.069 0.000 2.216 112 A HA -0.009 nan 4.320 nan 0.000 0.214 112 A C 1.653 179.328 177.584 0.151 0.000 1.160 112 A CA 2.178 54.290 52.037 0.125 0.000 0.725 112 A CB -0.844 18.261 19.000 0.176 0.000 0.784 112 A HN -0.301 7.836 8.150 0.061 0.050 0.472 113 V N -5.129 114.849 119.914 0.107 0.000 2.688 113 V HA -0.248 nan 4.120 nan 0.000 0.256 113 V C 1.078 177.175 176.094 0.004 0.000 1.084 113 V CA 2.748 65.098 62.300 0.082 0.000 1.103 113 V CB -1.098 30.758 31.823 0.056 0.000 0.688 113 V HN -0.567 7.622 8.190 0.084 0.051 0.480 114 V N -0.987 118.925 119.914 -0.003 0.000 3.041 114 V HA -0.160 nan 4.120 nan 0.000 0.260 114 V C 1.232 177.281 176.094 -0.076 0.000 1.105 114 V CA 2.008 64.288 62.300 -0.033 0.000 1.125 114 V CB -0.005 31.810 31.823 -0.014 0.000 0.730 114 V HN -0.536 7.623 8.190 0.021 0.043 0.479 115 L N 0.012 121.174 121.223 -0.102 0.000 2.027 115 L HA -0.246 nan 4.340 nan 0.000 0.206 115 L C 0.765 177.459 176.870 -0.293 0.000 1.074 115 L CA 2.129 56.876 54.840 -0.155 0.000 0.745 115 L CB 0.480 42.487 42.059 -0.086 0.000 0.898 115 L HN -0.135 7.888 8.230 -0.056 0.173 0.433 116 R N -4.401 115.783 120.500 -0.526 0.000 2.681 116 R HA 0.452 nan 4.340 nan 0.000 0.277 116 R C -2.185 173.927 176.300 -0.313 0.000 1.563 116 R CA -3.866 51.948 56.100 -0.477 0.000 1.673 116 R CB -0.021 29.819 30.300 -0.768 0.000 1.258 116 R HN -0.162 7.739 8.270 -0.614 0.000 0.650 117 P HA 0.115 nan 4.420 nan 0.000 0.256 117 P C -1.396 175.861 177.300 -0.073 0.000 1.688 117 P CA 0.531 63.571 63.100 -0.099 0.000 1.162 117 P CB -1.075 30.584 31.700 -0.069 0.000 1.870 118 D N -1.328 119.031 120.400 -0.067 0.000 1.675 118 D HA -0.084 nan 4.640 nan 0.000 0.756 118 D C -0.499 175.795 176.300 -0.010 0.000 0.603 118 D CA 0.369 54.347 54.000 -0.037 0.000 1.278 118 D CB 0.732 41.506 40.800 -0.043 0.000 1.227 118 D HN 0.167 8.472 8.370 -0.077 0.019 0.412 119 L N 0.000 121.211 121.223 -0.020 0.000 2.949 119 L HA 0.000 nan 4.340 nan 0.000 0.249 119 L CA 0.000 54.878 54.840 0.064 0.000 0.813 119 L CB 0.000 42.103 42.059 0.073 0.000 0.961 119 L HN 0.000 8.181 8.230 -0.082 0.000 0.502