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 2vhg_1_B DATA FIRST_RESID 6 DATA SEQUENCE LYKSNHNVVY SCKYHIVWCP KYRRKVLVGA VEMRLKEIIQ EVAKELRVEI DATA SEQUENCE IEMQTDKDHI HILADIDPSF GVMKFIKTAK GRSSRILRQE FNHLKTKLPT DATA SEQUENCE LWTNSCFIST VGGAPLNVVK QYIENQQ 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 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.772 176.870 -0.163 0.000 1.165 6 L CA 0.000 54.822 54.840 -0.029 0.000 0.813 6 L CB 0.000 42.128 42.059 0.116 0.000 0.961 7 Y N 3.065 123.299 120.300 -0.111 0.000 2.336 7 Y HA 0.308 4.860 4.550 0.002 0.000 0.331 7 Y C 0.275 176.042 175.900 -0.222 0.000 1.211 7 Y CA -0.094 57.903 58.100 -0.171 0.000 1.346 7 Y CB 0.607 38.990 38.460 -0.128 0.000 1.271 7 Y HN 0.046 nan 8.280 nan 0.000 0.538 8 K N 0.351 120.561 120.400 -0.318 0.000 2.318 8 K HA 0.735 5.057 4.320 0.003 0.000 0.249 8 K C -1.350 174.994 176.600 -0.426 0.000 0.942 8 K CA -0.974 55.084 56.287 -0.383 0.000 0.808 8 K CB 2.035 34.250 32.500 -0.475 0.000 1.189 8 K HN 0.422 nan 8.250 nan 0.000 0.428 9 S N 1.665 117.275 115.700 -0.150 0.000 2.498 9 S HA 0.225 4.697 4.470 0.003 0.000 0.317 9 S C -0.577 174.104 174.600 0.135 0.000 1.090 9 S CA -0.912 57.299 58.200 0.018 0.000 1.089 9 S CB 0.833 64.055 63.200 0.037 0.000 0.997 9 S HN 0.692 nan 8.310 nan 0.000 0.470 10 N N 1.389 120.266 118.700 0.296 0.000 2.495 10 N HA 0.078 4.819 4.740 0.003 0.000 0.294 10 N C -0.285 175.340 175.510 0.192 0.000 1.276 10 N CA -0.506 52.706 53.050 0.270 0.000 0.973 10 N CB 0.399 39.064 38.487 0.296 0.000 1.143 10 N HN 0.702 nan 8.380 nan 0.000 0.589 11 H N 1.665 120.793 119.070 0.096 0.000 3.342 11 H HA -0.077 4.481 4.556 0.003 0.000 0.233 11 H C -0.063 175.315 175.328 0.083 0.000 0.967 11 H CA 1.269 57.361 56.048 0.073 0.000 1.404 11 H CB -0.845 28.948 29.762 0.052 0.000 1.560 11 H HN 0.692 nan 8.280 nan 0.000 0.510 12 N N 1.782 120.402 118.700 -0.134 0.000 2.929 12 N HA -0.229 4.512 4.740 0.003 0.000 0.234 12 N C -0.736 174.831 175.510 0.095 0.000 0.908 12 N CA 1.138 54.159 53.050 -0.048 0.000 0.993 12 N CB -0.607 37.830 38.487 -0.085 0.000 1.075 12 N HN 0.225 nan 8.380 nan 0.000 0.603 13 V N 1.201 121.201 119.914 0.143 0.000 2.370 13 V HA 0.441 4.563 4.120 0.003 0.000 0.279 13 V C 0.372 176.618 176.094 0.253 0.000 1.029 13 V CA -0.691 61.719 62.300 0.183 0.000 0.870 13 V CB 1.773 33.694 31.823 0.163 0.000 0.984 13 V HN -0.045 nan 8.190 nan 0.000 0.451 14 V N 7.194 127.224 119.914 0.194 0.000 2.350 14 V HA 0.497 4.619 4.120 0.003 0.000 0.276 14 V C -0.472 175.738 176.094 0.193 0.000 1.028 14 V CA -0.372 62.021 62.300 0.155 0.000 0.860 14 V CB 0.568 32.462 31.823 0.117 0.000 0.990 14 V HN 0.883 nan 8.190 nan 0.000 0.453 15 Y N 2.272 122.621 120.300 0.082 0.000 2.609 15 Y HA 0.833 5.385 4.550 0.002 0.000 0.342 15 Y C -0.332 175.564 175.900 -0.005 0.000 1.058 15 Y CA -1.252 56.880 58.100 0.054 0.000 1.055 15 Y CB 2.256 40.727 38.460 0.018 0.000 1.292 15 Y HN 0.316 nan 8.280 nan 0.000 0.476 16 S N 1.677 117.405 115.700 0.047 0.000 2.423 16 S HA 0.493 4.964 4.470 0.003 0.000 0.213 16 S C -2.018 172.521 174.600 -0.101 0.000 1.131 16 S CA -0.437 57.598 58.200 -0.274 0.000 1.155 16 S CB -0.245 62.480 63.200 -0.792 0.000 1.202 16 S HN 0.815 nan 8.310 nan 0.000 0.441 17 C N 4.665 123.967 119.300 0.004 0.000 2.301 17 C HA 0.624 5.086 4.460 0.003 0.000 0.323 17 C C -0.165 174.669 174.990 -0.261 0.000 1.265 17 C CA -0.785 58.145 59.018 -0.146 0.000 1.503 17 C CB 0.273 28.011 27.740 -0.003 0.000 2.195 17 C HN 0.749 nan 8.230 nan 0.000 0.477 18 K N 2.715 122.841 120.400 -0.457 0.000 2.378 18 K HA 0.673 4.995 4.320 0.003 0.000 0.252 18 K C -1.577 174.698 176.600 -0.541 0.000 0.931 18 K CA -0.416 55.656 56.287 -0.359 0.000 0.794 18 K CB 2.066 34.423 32.500 -0.237 0.000 1.181 18 K HN 0.584 nan 8.250 nan 0.000 0.425 19 Y N 0.223 120.481 120.300 -0.071 0.000 2.536 19 Y HA 0.305 4.856 4.550 0.003 0.000 0.347 19 Y C -0.002 175.854 175.900 -0.073 0.000 1.000 19 Y CA -1.010 57.061 58.100 -0.048 0.000 1.051 19 Y CB 1.577 40.040 38.460 0.005 0.000 1.259 19 Y HN 0.443 nan 8.280 nan 0.000 0.468 20 H N 3.536 122.713 119.070 0.178 0.000 2.581 20 H HA 0.480 5.038 4.556 0.003 0.000 0.308 20 H C -0.891 174.482 175.328 0.075 0.000 1.040 20 H CA -0.327 55.828 56.048 0.179 0.000 1.231 20 H CB 0.638 30.535 29.762 0.226 0.000 1.396 20 H HN 0.556 nan 8.280 nan 0.000 0.467 21 I N 3.912 124.617 120.570 0.225 0.000 2.404 21 I HA 0.335 4.506 4.170 0.003 0.000 0.293 21 I C -0.247 175.888 176.117 0.031 0.000 0.992 21 I CA -0.884 60.495 61.300 0.132 0.000 1.149 21 I CB 1.993 40.109 38.000 0.194 0.000 1.315 21 I HN 0.090 nan 8.210 nan 0.000 0.446 22 V N 5.348 125.320 119.914 0.097 0.000 2.733 22 V HA 0.524 4.646 4.120 0.003 0.000 0.306 22 V C -1.453 174.723 176.094 0.137 0.000 1.084 22 V CA -0.463 61.813 62.300 -0.039 0.000 0.905 22 V CB 1.922 33.703 31.823 -0.069 0.000 1.010 22 V HN 0.872 nan 8.190 nan 0.000 0.424 23 W N 3.876 125.163 121.300 -0.022 0.000 3.167 23 W HA 0.826 5.488 4.660 0.002 0.000 0.324 23 W C -1.399 175.155 176.519 0.058 0.000 1.230 23 W CA -1.102 56.220 57.345 -0.038 0.000 1.184 23 W CB 0.777 30.123 29.460 -0.190 0.000 1.414 23 W HN 0.528 nan 8.180 nan 0.000 0.551 24 C N 3.921 123.478 119.300 0.429 0.000 2.529 24 C HA 0.725 5.187 4.460 0.003 0.000 0.329 24 C C -1.540 173.818 174.990 0.612 0.000 1.194 24 C CA -1.268 58.011 59.018 0.435 0.000 1.779 24 C CB 1.993 29.885 27.740 0.254 0.000 2.322 24 C HN 0.488 nan 8.230 nan 0.000 0.500 25 P HA 0.103 nan 4.420 nan 0.000 0.273 25 P C -0.932 176.442 177.300 0.124 0.000 1.250 25 P CA -0.224 63.053 63.100 0.295 0.000 0.793 25 P CB 0.589 32.297 31.700 0.013 0.000 1.011 26 K N 0.152 120.517 120.400 -0.058 0.000 2.436 26 K HA -0.035 4.286 4.320 0.003 0.000 0.275 26 K C -0.021 176.496 176.600 -0.138 0.000 0.999 26 K CA 0.217 56.368 56.287 -0.226 0.000 0.980 26 K CB -0.634 31.579 32.500 -0.477 0.000 0.919 26 K HN 0.474 nan 8.250 nan 0.000 0.484 27 Y N 1.326 121.651 120.300 0.042 0.000 4.753 27 Y HA -0.375 4.176 4.550 0.003 0.000 0.232 27 Y C 0.449 176.374 175.900 0.041 0.000 1.029 27 Y CA 0.775 58.895 58.100 0.032 0.000 1.996 27 Y CB -1.527 36.943 38.460 0.017 0.000 1.602 27 Y HN 0.844 nan 8.280 nan 0.000 0.621 28 R N -1.598 119.000 120.500 0.164 0.000 3.758 28 R HA -0.233 4.109 4.340 0.003 0.000 0.299 28 R C 0.240 176.617 176.300 0.129 0.000 1.182 28 R CA 1.022 57.206 56.100 0.140 0.000 0.809 28 R CB -0.976 29.393 30.300 0.114 0.000 1.249 28 R HN 0.236 nan 8.270 nan 0.000 0.497 29 R N 2.539 123.119 120.500 0.132 0.000 2.480 29 R HA -0.012 4.330 4.340 0.003 0.000 0.303 29 R C 0.127 176.472 176.300 0.075 0.000 0.985 29 R CA 0.642 56.803 56.100 0.102 0.000 1.051 29 R CB 0.363 30.726 30.300 0.105 0.000 0.935 29 R HN 0.088 nan 8.270 nan 0.000 0.410 30 K N 4.225 124.663 120.400 0.064 0.000 2.989 30 K HA 0.007 4.328 4.320 0.003 0.000 0.264 30 K C 0.877 177.495 176.600 0.031 0.000 1.228 30 K CA 0.188 56.506 56.287 0.051 0.000 1.186 30 K CB -0.193 32.331 32.500 0.041 0.000 1.409 30 K HN 0.514 nan 8.250 nan 0.000 0.271 31 V N -2.519 117.410 119.914 0.024 0.000 3.608 31 V HA 0.073 4.194 4.120 0.003 0.000 0.269 31 V C 0.717 176.791 176.094 -0.034 0.000 1.245 31 V CA 0.155 62.459 62.300 0.007 0.000 1.138 31 V CB -0.436 31.385 31.823 -0.004 0.000 0.841 31 V HN 0.360 nan 8.190 nan 0.000 0.451 32 L N 3.759 124.975 121.223 -0.010 0.000 2.437 32 L HA 0.453 4.794 4.340 0.003 0.000 0.243 32 L C -0.201 176.649 176.870 -0.033 0.000 1.346 32 L CA -0.115 54.719 54.840 -0.010 0.000 1.233 32 L CB -0.102 41.993 42.059 0.060 0.000 1.436 32 L HN 0.418 nan 8.230 nan 0.000 0.416 33 V N -2.706 117.170 119.914 -0.063 0.000 3.181 33 V HA 0.965 5.087 4.120 0.003 0.000 0.308 33 V C 0.691 176.738 176.094 -0.078 0.000 1.214 33 V CA -0.105 62.162 62.300 -0.055 0.000 1.053 33 V CB 1.164 32.965 31.823 -0.038 0.000 1.069 33 V HN 0.546 nan 8.190 nan 0.000 0.441 34 G N 1.453 110.224 108.800 -0.048 0.000 2.629 34 G HA2 -0.138 3.823 3.960 0.003 0.000 0.313 34 G HA3 -0.138 3.823 3.960 0.003 0.000 0.313 34 G C 1.174 176.052 174.900 -0.037 0.000 1.217 34 G CA 1.787 46.865 45.100 -0.037 0.000 0.994 34 G HN 2.310 nan 8.290 nan 0.000 0.549 35 A N -1.137 121.659 122.820 -0.039 0.000 2.014 35 A HA 0.353 4.674 4.320 0.003 0.000 0.218 35 A C 2.710 180.232 177.584 -0.103 0.000 1.163 35 A CA 2.805 54.859 52.037 0.030 0.000 0.652 35 A CB -0.401 18.726 19.000 0.211 0.000 0.808 35 A HN 1.330 nan 8.150 nan 0.000 0.449 36 V N 1.140 120.773 119.914 -0.469 0.000 2.270 36 V HA -0.301 3.820 4.120 0.003 0.000 0.245 36 V C 2.573 178.575 176.094 -0.152 0.000 1.043 36 V CA 2.353 64.285 62.300 -0.613 0.000 1.014 36 V CB -1.029 30.390 31.823 -0.674 0.000 0.645 36 V HN 0.922 nan 8.190 nan 0.000 0.447 37 E N 0.396 120.542 120.200 -0.090 0.000 2.150 37 E HA -0.277 4.075 4.350 0.003 0.000 0.193 37 E C 2.207 178.823 176.600 0.028 0.000 0.985 37 E CA 1.751 58.147 56.400 -0.008 0.000 0.814 37 E CB -0.454 29.235 29.700 -0.019 0.000 0.752 37 E HN 0.584 nan 8.360 nan 0.000 0.466 38 M N 0.393 120.010 119.600 0.027 0.000 2.086 38 M HA -0.107 4.375 4.480 0.003 0.000 0.261 38 M C 2.232 178.589 176.300 0.096 0.000 1.067 38 M CA 1.480 56.815 55.300 0.059 0.000 1.116 38 M CB 0.091 32.730 32.600 0.065 0.000 1.348 38 M HN -0.002 nan 8.290 nan 0.000 0.407 39 R N 0.273 120.857 120.500 0.140 0.000 2.092 39 R HA -0.099 4.243 4.340 0.003 0.000 0.231 39 R C 2.155 178.560 176.300 0.175 0.000 1.119 39 R CA 1.063 57.277 56.100 0.189 0.000 0.970 39 R CB -1.247 29.250 30.300 0.329 0.000 0.864 39 R HN 0.395 nan 8.270 nan 0.000 0.440 40 L N 1.840 123.162 121.223 0.167 0.000 1.989 40 L HA -0.191 4.150 4.340 0.003 0.000 0.211 40 L C 1.980 178.945 176.870 0.159 0.000 1.071 40 L CA 1.946 56.904 54.840 0.197 0.000 0.749 40 L CB -0.407 41.777 42.059 0.208 0.000 0.890 40 L HN -0.002 nan 8.230 nan 0.000 0.431 41 K N -0.641 119.826 120.400 0.113 0.000 2.147 41 K HA -0.191 4.130 4.320 0.003 0.000 0.205 41 K C 1.907 178.567 176.600 0.101 0.000 1.049 41 K CA 1.740 58.082 56.287 0.092 0.000 0.936 41 K CB -0.161 32.375 32.500 0.061 0.000 0.722 41 K HN 0.515 nan 8.250 nan 0.000 0.446 42 E N 0.840 121.102 120.200 0.103 0.000 2.017 42 E HA -0.179 4.172 4.350 0.003 0.000 0.193 42 E C 2.067 178.730 176.600 0.106 0.000 0.997 42 E CA 1.246 57.703 56.400 0.095 0.000 0.804 42 E CB -0.186 29.570 29.700 0.094 0.000 0.757 42 E HN 0.246 nan 8.360 nan 0.000 0.448 43 I N 1.199 121.844 120.570 0.125 0.000 2.208 43 I HA -0.295 3.876 4.170 0.003 0.000 0.245 43 I C 2.451 178.655 176.117 0.146 0.000 1.097 43 I CA 1.149 62.528 61.300 0.131 0.000 1.363 43 I CB -0.351 37.739 38.000 0.150 0.000 1.051 43 I HN 0.133 nan 8.210 nan 0.000 0.413 44 I N 0.090 120.760 120.570 0.167 0.000 2.286 44 I HA -0.276 3.896 4.170 0.003 0.000 0.248 44 I C 2.683 178.924 176.117 0.207 0.000 1.115 44 I CA 1.149 62.575 61.300 0.208 0.000 1.392 44 I CB -0.468 37.662 38.000 0.218 0.000 1.065 44 I HN 0.346 nan 8.210 nan 0.000 0.418 45 Q N 0.513 120.400 119.800 0.146 0.000 2.084 45 Q HA -0.259 4.083 4.340 0.003 0.000 0.202 45 Q C 2.038 178.096 176.000 0.096 0.000 0.978 45 Q CA 1.610 57.478 55.803 0.109 0.000 0.844 45 Q CB -0.299 28.485 28.738 0.078 0.000 0.898 45 Q HN 0.577 nan 8.270 nan 0.000 0.426 46 E N 0.019 120.277 120.200 0.097 0.000 2.051 46 E HA -0.147 4.204 4.350 0.003 0.000 0.192 46 E C 2.067 178.723 176.600 0.093 0.000 0.991 46 E CA 1.223 57.671 56.400 0.080 0.000 0.799 46 E CB 0.180 29.927 29.700 0.077 0.000 0.748 46 E HN 0.084 nan 8.360 nan 0.000 0.449 47 V N 1.325 121.320 119.914 0.136 0.000 2.287 47 V HA -0.300 3.821 4.120 0.003 0.000 0.248 47 V C 2.490 178.691 176.094 0.179 0.000 1.053 47 V CA 1.903 64.306 62.300 0.173 0.000 1.027 47 V CB -0.827 31.134 31.823 0.231 0.000 0.646 47 V HN 0.471 nan 8.190 nan 0.000 0.447 48 A N -0.432 122.497 122.820 0.182 0.000 1.883 48 A HA -0.269 4.052 4.320 0.003 0.000 0.217 48 A C 2.292 179.864 177.584 -0.021 0.000 1.186 48 A CA 2.133 54.195 52.037 0.041 0.000 0.624 48 A CB -0.466 18.540 19.000 0.010 0.000 0.822 48 A HN 0.552 nan 8.150 nan 0.000 0.444 49 K N -0.452 119.953 120.400 0.009 0.000 2.057 49 K HA -0.156 4.166 4.320 0.003 0.000 0.207 49 K C 1.954 178.540 176.600 -0.022 0.000 1.049 49 K CA 1.611 57.890 56.287 -0.012 0.000 0.931 49 K CB -0.205 32.299 32.500 0.006 0.000 0.714 49 K HN 0.614 nan 8.250 nan 0.000 0.440 50 E N 0.459 120.662 120.200 0.005 0.000 2.204 50 E HA -0.113 4.239 4.350 0.003 0.000 0.194 50 E C 1.231 177.806 176.600 -0.041 0.000 0.989 50 E CA 0.730 57.129 56.400 -0.001 0.000 0.824 50 E CB 0.124 29.845 29.700 0.035 0.000 0.756 50 E HN 0.262 nan 8.360 nan 0.000 0.477 51 L N 0.278 121.467 121.223 -0.056 0.000 2.818 51 L HA 0.269 4.611 4.340 0.003 0.000 0.243 51 L C -0.099 176.566 176.870 -0.341 0.000 1.185 51 L CA -0.190 54.538 54.840 -0.187 0.000 0.988 51 L CB 0.055 42.127 42.059 0.022 0.000 1.292 51 L HN 0.015 nan 8.230 nan 0.000 0.519 52 R N -0.763 119.606 120.500 -0.218 0.000 3.516 52 R HA -0.148 4.193 4.340 0.003 0.000 0.271 52 R C -0.294 175.886 176.300 -0.200 0.000 1.098 52 R CA 0.134 56.118 56.100 -0.194 0.000 0.732 52 R CB -2.315 27.858 30.300 -0.211 0.000 1.152 52 R HN 0.116 nan 8.270 nan 0.000 0.455 53 V N 0.723 120.500 119.914 -0.228 0.000 2.481 53 V HA 0.183 4.304 4.120 0.003 0.000 0.286 53 V C 0.575 176.540 176.094 -0.215 0.000 1.042 53 V CA -0.508 61.611 62.300 -0.301 0.000 0.928 53 V CB 1.843 33.262 31.823 -0.673 0.000 0.986 53 V HN 0.079 nan 8.190 nan 0.000 0.462 54 E N 3.983 124.086 120.200 -0.163 0.000 2.046 54 E HA 0.328 4.680 4.350 0.003 0.000 0.279 54 E C -0.633 175.911 176.600 -0.094 0.000 0.989 54 E CA -0.372 55.967 56.400 -0.102 0.000 0.798 54 E CB 0.471 30.130 29.700 -0.069 0.000 1.086 54 E HN 0.396 nan 8.360 nan 0.000 0.399 55 I N 7.084 127.615 120.570 -0.065 0.000 2.421 55 I HA 0.042 4.214 4.170 0.003 0.000 0.291 55 I C 1.084 177.193 176.117 -0.013 0.000 1.089 55 I CA 0.375 61.664 61.300 -0.018 0.000 1.354 55 I CB 0.105 38.119 38.000 0.024 0.000 1.413 55 I HN 0.739 nan 8.210 nan 0.000 0.513 56 I N 4.418 124.980 120.570 -0.014 0.000 2.731 56 I HA 0.048 4.220 4.170 0.003 0.000 0.235 56 I C 1.070 177.184 176.117 -0.006 0.000 1.064 56 I CA 0.446 61.733 61.300 -0.022 0.000 1.439 56 I CB 0.189 38.162 38.000 -0.045 0.000 1.255 56 I HN 0.534 nan 8.210 nan 0.000 0.446 57 E N 1.613 121.815 120.200 0.005 0.000 2.212 57 E HA 0.530 4.882 4.350 0.003 0.000 0.268 57 E C -0.963 175.662 176.600 0.042 0.000 0.902 57 E CA -0.569 55.840 56.400 0.016 0.000 0.779 57 E CB 2.119 31.828 29.700 0.016 0.000 1.172 57 E HN 0.158 nan 8.360 nan 0.000 0.409 58 M N 4.450 124.066 119.600 0.028 0.000 2.380 58 M HA 0.118 4.599 4.480 0.003 0.000 0.202 58 M C -2.184 174.118 176.300 0.003 0.000 0.975 58 M CA -0.244 55.075 55.300 0.031 0.000 0.971 58 M CB 1.074 33.698 32.600 0.041 0.000 2.685 58 M HN 0.556 nan 8.290 nan 0.000 0.431 59 Q N 2.062 121.856 119.800 -0.011 0.000 2.345 59 Q HA 0.819 5.160 4.340 0.003 0.000 0.268 59 Q C -1.312 174.650 176.000 -0.063 0.000 1.054 59 Q CA -0.835 54.947 55.803 -0.035 0.000 0.835 59 Q CB 2.342 31.052 28.738 -0.047 0.000 1.339 59 Q HN 0.502 nan 8.270 nan 0.000 0.447 60 T N 1.174 115.681 114.554 -0.078 0.000 2.925 60 T HA 0.501 4.853 4.350 0.003 0.000 0.285 60 T C -1.184 173.421 174.700 -0.158 0.000 1.021 60 T CA -0.573 61.454 62.100 -0.121 0.000 1.042 60 T CB 1.392 70.220 68.868 -0.068 0.000 1.037 60 T HN 0.755 nan 8.240 nan 0.000 0.481 61 D N -0.624 119.623 120.400 -0.255 0.000 2.581 61 D HA 0.371 5.012 4.640 0.003 0.000 0.232 61 D C 1.019 177.233 176.300 -0.145 0.000 1.143 61 D CA -0.815 53.038 54.000 -0.245 0.000 0.881 61 D CB 1.394 41.914 40.800 -0.466 0.000 1.500 61 D HN 0.307 nan 8.370 nan 0.000 0.458 62 K N 0.337 120.705 120.400 -0.053 0.000 2.090 62 K HA -0.213 4.109 4.320 0.003 0.000 0.218 62 K C 0.717 177.344 176.600 0.044 0.000 1.055 62 K CA 2.115 58.403 56.287 0.002 0.000 0.941 62 K CB -0.199 32.314 32.500 0.022 0.000 0.722 62 K HN 0.601 nan 8.250 nan 0.000 0.458 63 D N -0.661 119.803 120.400 0.106 0.000 2.501 63 D HA -0.015 4.627 4.640 0.003 0.000 0.226 63 D C -0.175 176.300 176.300 0.292 0.000 1.198 63 D CA -0.219 53.891 54.000 0.182 0.000 0.830 63 D CB -0.142 40.760 40.800 0.170 0.000 1.014 63 D HN 0.445 nan 8.370 nan 0.000 0.496 64 H N -1.889 117.216 119.070 0.058 0.000 3.020 64 H HA 0.305 4.862 4.556 0.003 0.000 0.303 64 H C -1.915 173.369 175.328 -0.074 0.000 1.332 64 H CA -0.925 55.130 56.048 0.011 0.000 1.282 64 H CB 0.189 29.941 29.762 -0.016 0.000 1.928 64 H HN 0.022 nan 8.280 nan 0.000 0.519 65 I N 1.379 121.794 120.570 -0.259 0.000 2.648 65 I HA 0.440 4.611 4.170 0.003 0.000 0.304 65 I C -1.037 174.896 176.117 -0.307 0.000 1.009 65 I CA -0.820 60.244 61.300 -0.393 0.000 1.114 65 I CB 1.779 39.395 38.000 -0.639 0.000 1.293 65 I HN 0.769 nan 8.210 nan 0.000 0.449 66 H N 6.404 125.329 119.070 -0.242 0.000 2.744 66 H HA 0.592 5.149 4.556 0.002 0.000 0.339 66 H C -1.320 173.969 175.328 -0.064 0.000 1.004 66 H CA -0.613 55.385 56.048 -0.084 0.000 1.257 66 H CB 1.380 31.151 29.762 0.016 0.000 1.552 66 H HN 0.427 nan 8.280 nan 0.000 0.522 67 I N 5.087 125.772 120.570 0.191 0.000 2.608 67 I HA 0.201 4.372 4.170 0.003 0.000 0.295 67 I C -1.317 174.962 176.117 0.269 0.000 1.049 67 I CA -1.099 60.309 61.300 0.180 0.000 1.063 67 I CB 2.287 40.355 38.000 0.113 0.000 1.248 67 I HN 0.358 nan 8.210 nan 0.000 0.424 68 L N 6.316 127.633 121.223 0.157 0.000 2.342 68 L HA 0.853 5.194 4.340 0.003 0.000 0.276 68 L C -0.681 176.197 176.870 0.014 0.000 0.997 68 L CA -0.057 54.778 54.840 -0.007 0.000 0.838 68 L CB 1.098 43.076 42.059 -0.136 0.000 1.224 68 L HN 0.708 nan 8.230 nan 0.000 0.416 69 A N 3.528 126.379 122.820 0.052 0.000 2.469 69 A HA 0.631 4.952 4.320 0.003 0.000 0.299 69 A C -1.481 176.125 177.584 0.035 0.000 1.098 69 A CA -0.667 51.387 52.037 0.029 0.000 0.737 69 A CB 1.326 20.334 19.000 0.015 0.000 1.312 69 A HN 0.653 nan 8.150 nan 0.000 0.414 70 D N 1.315 121.708 120.400 -0.012 0.000 2.280 70 D HA 0.567 5.209 4.640 0.003 0.000 0.236 70 D C -1.150 175.188 176.300 0.063 0.000 1.082 70 D CA 0.058 54.068 54.000 0.016 0.000 0.834 70 D CB 0.685 41.468 40.800 -0.027 0.000 1.100 70 D HN 0.404 nan 8.370 nan 0.000 0.486 71 I N 2.543 123.220 120.570 0.179 0.000 2.499 71 I HA 0.079 4.251 4.170 0.003 0.000 0.288 71 I C -0.230 175.963 176.117 0.126 0.000 1.048 71 I CA -1.049 60.352 61.300 0.167 0.000 1.062 71 I CB 2.119 40.247 38.000 0.215 0.000 1.238 71 I HN 0.292 nan 8.210 nan 0.000 0.426 72 D N 9.229 129.622 120.400 -0.012 0.000 2.472 72 D HA 0.018 4.659 4.640 0.003 0.000 0.248 72 D C -1.280 174.870 176.300 -0.250 0.000 1.174 72 D CA -1.491 52.231 54.000 -0.462 0.000 0.883 72 D CB 1.088 41.709 40.800 -0.298 0.000 1.149 72 D HN 0.257 nan 8.370 nan 0.000 0.488 73 P HA -0.150 nan 4.420 nan 0.000 0.220 73 P C 0.838 178.092 177.300 -0.077 0.000 1.144 73 P CA 0.783 63.816 63.100 -0.111 0.000 0.800 73 P CB 0.276 31.912 31.700 -0.106 0.000 0.772 74 S N -1.505 114.132 115.700 -0.104 0.000 2.470 74 S HA -0.012 4.459 4.470 0.003 0.000 0.225 74 S C 1.455 176.084 174.600 0.049 0.000 1.006 74 S CA 0.221 58.406 58.200 -0.025 0.000 0.934 74 S CB -0.760 62.428 63.200 -0.019 0.000 0.778 74 S HN 0.078 nan 8.310 nan 0.000 0.517 75 F N 2.145 122.034 119.950 -0.102 0.000 2.094 75 F HA 0.379 4.908 4.527 0.003 0.000 0.291 75 F C 1.167 176.934 175.800 -0.054 0.000 1.109 75 F CA 1.122 59.083 58.000 -0.066 0.000 1.221 75 F CB -0.510 38.453 39.000 -0.062 0.000 1.014 75 F HN 0.257 nan 8.300 nan 0.000 0.473 76 G N -0.229 108.482 108.800 -0.147 0.000 3.055 76 G HA2 -0.059 3.902 3.960 0.003 0.000 0.685 76 G HA3 -0.059 3.902 3.960 0.003 0.000 0.685 76 G C 0.108 174.867 174.900 -0.235 0.000 1.212 76 G CA -0.536 44.416 45.100 -0.247 0.000 0.822 76 G HN 0.328 nan 8.290 nan 0.000 0.610 77 V N 3.580 123.342 119.914 -0.252 0.000 2.307 77 V HA -0.186 3.936 4.120 0.003 0.000 0.245 77 V C 3.037 179.031 176.094 -0.167 0.000 1.045 77 V CA 2.283 64.421 62.300 -0.270 0.000 1.024 77 V CB -0.579 30.875 31.823 -0.615 0.000 0.651 77 V HN 0.777 nan 8.190 nan 0.000 0.449 78 M N -0.044 119.427 119.600 -0.215 0.000 2.267 78 M HA -0.177 4.305 4.480 0.003 0.000 0.263 78 M C 2.100 178.276 176.300 -0.207 0.000 1.063 78 M CA 1.586 56.766 55.300 -0.200 0.000 1.090 78 M CB -1.239 31.250 32.600 -0.184 0.000 1.392 78 M HN 0.371 nan 8.290 nan 0.000 0.422 79 K N -0.426 119.821 120.400 -0.255 0.000 2.062 79 K HA -0.147 4.175 4.320 0.003 0.000 0.205 79 K C 1.907 178.460 176.600 -0.077 0.000 1.051 79 K CA 0.980 57.093 56.287 -0.289 0.000 0.941 79 K CB -0.166 31.904 32.500 -0.716 0.000 0.719 79 K HN 0.141 nan 8.250 nan 0.000 0.440 80 F N 1.819 121.702 119.950 -0.113 0.000 2.075 80 F HA -0.139 4.389 4.527 0.002 0.000 0.297 80 F C 1.647 177.423 175.800 -0.040 0.000 1.113 80 F CA 1.323 59.351 58.000 0.046 0.000 1.218 80 F CB -0.477 38.585 39.000 0.103 0.000 0.984 80 F HN -0.040 nan 8.300 nan 0.000 0.472 81 I N 0.571 120.904 120.570 -0.395 0.000 2.208 81 I HA -0.363 3.809 4.170 0.003 0.000 0.245 81 I C 2.596 178.384 176.117 -0.548 0.000 1.097 81 I CA 1.974 62.929 61.300 -0.575 0.000 1.363 81 I CB -0.640 37.132 38.000 -0.379 0.000 1.051 81 I HN 0.169 nan 8.210 nan 0.000 0.413 82 K N 0.767 120.960 120.400 -0.346 0.000 2.032 82 K HA -0.193 4.128 4.320 0.003 0.000 0.209 82 K C 2.020 178.477 176.600 -0.239 0.000 1.048 82 K CA 2.229 58.350 56.287 -0.277 0.000 0.927 82 K CB -0.184 32.205 32.500 -0.185 0.000 0.712 82 K HN 0.221 nan 8.250 nan 0.000 0.441 83 T N 0.755 115.211 114.554 -0.164 0.000 2.777 83 T HA -0.084 4.267 4.350 0.003 0.000 0.266 83 T C 1.903 176.524 174.700 -0.131 0.000 1.040 83 T CA 1.175 63.228 62.100 -0.078 0.000 1.141 83 T CB -0.378 68.523 68.868 0.054 0.000 0.868 83 T HN 0.441 nan 8.240 nan 0.000 0.444 84 A N 2.106 124.754 122.820 -0.286 0.000 1.835 84 A HA -0.148 4.174 4.320 0.003 0.000 0.215 84 A C 2.284 179.652 177.584 -0.360 0.000 1.199 84 A CA 1.795 53.655 52.037 -0.295 0.000 0.615 84 A CB -0.606 18.098 19.000 -0.493 0.000 0.838 84 A HN 0.434 nan 8.150 nan 0.000 0.444 85 K N -0.909 119.012 120.400 -0.798 0.000 2.020 85 K HA -0.131 4.191 4.320 0.003 0.000 0.212 85 K C 2.141 178.625 176.600 -0.193 0.000 1.050 85 K CA 1.375 57.115 56.287 -0.912 0.000 0.929 85 K CB -0.602 31.174 32.500 -1.206 0.000 0.714 85 K HN 0.490 nan 8.250 nan 0.000 0.443 86 G N 0.999 109.697 108.800 -0.170 0.000 2.418 86 G HA2 -0.293 3.669 3.960 0.003 0.000 0.217 86 G HA3 -0.293 3.669 3.960 0.003 0.000 0.217 86 G C 1.503 176.426 174.900 0.038 0.000 1.158 86 G CA 0.825 45.907 45.100 -0.030 0.000 0.771 86 G HN 0.229 nan 8.290 nan 0.000 0.545 87 R N 0.678 121.195 120.500 0.028 0.000 2.062 87 R HA -0.082 4.259 4.340 0.003 0.000 0.229 87 R C 3.066 179.441 176.300 0.124 0.000 1.128 87 R CA 1.795 57.934 56.100 0.065 0.000 0.960 87 R CB -0.319 30.018 30.300 0.061 0.000 0.855 87 R HN 0.480 nan 8.270 nan 0.000 0.432 88 S N 0.582 116.395 115.700 0.189 0.000 2.359 88 S HA -0.232 4.239 4.470 0.003 0.000 0.223 88 S C 2.156 176.934 174.600 0.295 0.000 1.039 88 S CA 1.754 60.136 58.200 0.304 0.000 1.042 88 S CB -0.880 62.609 63.200 0.482 0.000 0.915 88 S HN 0.548 nan 8.310 nan 0.000 0.439 89 S N 2.909 118.830 115.700 0.369 0.000 2.368 89 S HA -0.222 4.250 4.470 0.003 0.000 0.226 89 S C 2.075 176.702 174.600 0.045 0.000 1.044 89 S CA 1.211 59.483 58.200 0.121 0.000 1.062 89 S CB -0.808 62.461 63.200 0.115 0.000 0.931 89 S HN 0.441 nan 8.310 nan 0.000 0.440 90 R N 1.481 122.018 120.500 0.062 0.000 2.070 90 R HA 0.037 4.379 4.340 0.003 0.000 0.232 90 R C 2.379 178.697 176.300 0.030 0.000 1.138 90 R CA 1.927 58.045 56.100 0.030 0.000 0.936 90 R CB -0.974 29.343 30.300 0.028 0.000 0.839 90 R HN 0.602 nan 8.270 nan 0.000 0.429 91 I N 1.054 121.657 120.570 0.055 0.000 2.127 91 I HA -0.337 3.834 4.170 0.003 0.000 0.241 91 I C 2.527 178.673 176.117 0.047 0.000 1.075 91 I CA 1.203 62.532 61.300 0.048 0.000 1.334 91 I CB -0.388 37.654 38.000 0.070 0.000 1.040 91 I HN 0.165 nan 8.210 nan 0.000 0.405 92 L N 0.271 121.557 121.223 0.105 0.000 1.990 92 L HA -0.262 4.079 4.340 0.003 0.000 0.213 92 L C 2.632 179.554 176.870 0.087 0.000 1.072 92 L CA 1.649 56.592 54.840 0.171 0.000 0.755 92 L CB -0.675 41.499 42.059 0.192 0.000 0.889 92 L HN 0.200 nan 8.230 nan 0.000 0.432 93 R N -0.453 120.054 120.500 0.012 0.000 2.355 93 R HA -0.167 4.174 4.340 0.003 0.000 0.219 93 R C 2.112 178.388 176.300 -0.040 0.000 1.107 93 R CA 0.802 56.882 56.100 -0.033 0.000 1.021 93 R CB -0.120 30.148 30.300 -0.054 0.000 0.852 93 R HN 0.567 nan 8.270 nan 0.000 0.475 94 Q N -0.892 118.880 119.800 -0.047 0.000 2.297 94 Q HA -0.042 4.299 4.340 0.003 0.000 0.203 94 Q C 1.212 177.136 176.000 -0.126 0.000 0.931 94 Q CA 0.675 56.439 55.803 -0.066 0.000 0.885 94 Q CB 0.469 29.176 28.738 -0.051 0.000 0.991 94 Q HN 0.188 nan 8.270 nan 0.000 0.498 95 E N 0.194 120.261 120.200 -0.221 0.000 2.045 95 E HA 0.024 4.376 4.350 0.003 0.000 0.190 95 E C -0.363 175.922 176.600 -0.525 0.000 0.968 95 E CA 0.651 56.769 56.400 -0.470 0.000 0.813 95 E CB 0.263 29.479 29.700 -0.806 0.000 0.780 95 E HN 0.101 nan 8.360 nan 0.000 0.455 96 F N 2.087 122.005 119.950 -0.053 0.000 2.406 96 F HA 0.230 4.759 4.527 0.003 0.000 0.358 96 F C 1.498 177.191 175.800 -0.177 0.000 1.161 96 F CA -0.475 57.469 58.000 -0.094 0.000 1.185 96 F CB 0.098 38.986 39.000 -0.187 0.000 1.421 96 F HN 0.022 nan 8.300 nan 0.000 0.576 97 N N 2.779 121.519 118.700 0.067 0.000 2.137 97 N HA -0.287 4.455 4.740 0.003 0.000 0.190 97 N C 2.140 177.677 175.510 0.045 0.000 1.017 97 N CA 1.866 54.943 53.050 0.044 0.000 0.859 97 N CB -0.173 38.355 38.487 0.068 0.000 1.002 97 N HN 0.730 nan 8.380 nan 0.000 0.428 98 H N 0.393 119.506 119.070 0.073 0.000 2.457 98 H HA -0.079 4.479 4.556 0.003 0.000 0.297 98 H C 2.311 177.657 175.328 0.031 0.000 1.092 98 H CA 0.666 56.742 56.048 0.046 0.000 1.309 98 H CB -0.821 28.966 29.762 0.042 0.000 1.382 98 H HN 0.279 nan 8.280 nan 0.000 0.535 99 L N 0.470 121.472 121.223 -0.368 0.000 2.131 99 L HA -0.119 4.223 4.340 0.003 0.000 0.210 99 L C 2.945 179.744 176.870 -0.118 0.000 1.092 99 L CA 1.525 56.216 54.840 -0.249 0.000 0.759 99 L CB -0.291 41.599 42.059 -0.282 0.000 0.903 99 L HN 0.256 nan 8.230 nan 0.000 0.435 100 K N -0.144 120.210 120.400 -0.077 0.000 2.128 100 K HA -0.103 4.219 4.320 0.003 0.000 0.202 100 K C 2.131 178.726 176.600 -0.009 0.000 1.050 100 K CA 1.578 57.840 56.287 -0.043 0.000 0.966 100 K CB 0.094 32.575 32.500 -0.032 0.000 0.759 100 K HN 0.332 nan 8.250 nan 0.000 0.454 101 T N -1.115 113.447 114.554 0.013 0.000 2.896 101 T HA -0.028 4.324 4.350 0.003 0.000 0.263 101 T C 1.912 176.638 174.700 0.043 0.000 1.050 101 T CA 0.877 62.996 62.100 0.032 0.000 1.140 101 T CB -0.013 68.882 68.868 0.046 0.000 0.877 101 T HN 0.145 nan 8.240 nan 0.000 0.457 102 K N 0.150 120.585 120.400 0.057 0.000 2.361 102 K HA 0.280 4.602 4.320 0.003 0.000 0.196 102 K C 0.011 176.666 176.600 0.091 0.000 1.039 102 K CA 0.233 56.563 56.287 0.071 0.000 1.001 102 K CB 0.066 32.623 32.500 0.096 0.000 0.795 102 K HN 0.387 nan 8.250 nan 0.000 0.495 103 L N 0.547 121.806 121.223 0.061 0.000 2.401 103 L HA 0.328 4.670 4.340 0.003 0.000 0.266 103 L C -1.922 174.956 176.870 0.014 0.000 0.991 103 L CA -1.877 53.003 54.840 0.067 0.000 0.818 103 L CB 2.206 44.257 42.059 -0.015 0.000 1.321 103 L HN -0.137 nan 8.230 nan 0.000 0.413 104 P HA -0.017 nan 4.420 nan 0.000 0.220 104 P C 0.169 177.435 177.300 -0.057 0.000 1.152 104 P CA 0.859 63.952 63.100 -0.011 0.000 0.812 104 P CB 0.366 32.070 31.700 0.006 0.000 0.792 105 T N -4.338 110.152 114.554 -0.106 0.000 2.853 105 T HA 0.345 4.696 4.350 0.003 0.000 0.311 105 T C 0.515 175.081 174.700 -0.224 0.000 1.307 105 T CA -0.793 61.227 62.100 -0.133 0.000 1.019 105 T CB 1.401 70.207 68.868 -0.104 0.000 1.264 105 T HN -0.160 nan 8.240 nan 0.000 0.497 106 L N -0.609 120.414 121.223 -0.333 0.000 2.131 106 L HA 0.320 4.662 4.340 0.003 0.000 0.206 106 L C -0.200 176.218 176.870 -0.752 0.000 1.087 106 L CA 0.759 55.196 54.840 -0.673 0.000 0.767 106 L CB 0.080 41.534 42.059 -1.008 0.000 0.917 106 L HN 0.663 nan 8.230 nan 0.000 0.441 107 W N -1.282 119.977 121.300 -0.068 0.000 2.967 107 W HA 0.418 5.079 4.660 0.003 0.000 0.342 107 W C 0.261 176.712 176.519 -0.114 0.000 1.162 107 W CA -0.651 56.650 57.345 -0.073 0.000 1.085 107 W CB 0.546 29.920 29.460 -0.143 0.000 1.460 107 W HN -0.229 nan 8.180 nan 0.000 0.584 108 T N -1.365 113.299 114.554 0.182 0.000 2.923 108 T HA 0.215 4.567 4.350 0.003 0.000 0.281 108 T C 0.391 175.100 174.700 0.015 0.000 0.995 108 T CA -0.832 61.296 62.100 0.046 0.000 0.985 108 T CB 0.875 69.768 68.868 0.042 0.000 1.114 108 T HN 0.482 nan 8.240 nan 0.000 0.548 109 N N 0.156 118.847 118.700 -0.015 0.000 2.389 109 N HA 0.134 4.875 4.740 0.003 0.000 0.237 109 N C -0.308 175.181 175.510 -0.035 0.000 1.148 109 N CA -0.456 52.569 53.050 -0.041 0.000 0.854 109 N CB 0.002 38.467 38.487 -0.038 0.000 1.115 109 N HN 0.487 nan 8.380 nan 0.000 0.492 110 S N -0.081 115.612 115.700 -0.012 0.000 2.599 110 S HA 0.805 5.277 4.470 0.003 0.000 0.287 110 S C -0.851 173.773 174.600 0.041 0.000 1.105 110 S CA -0.491 57.718 58.200 0.015 0.000 0.899 110 S CB 1.109 64.335 63.200 0.043 0.000 1.100 110 S HN 0.545 nan 8.310 nan 0.000 0.482 111 C N 1.646 120.987 119.300 0.069 0.000 3.312 111 C HA 0.816 5.277 4.460 0.003 0.000 0.332 111 C C -1.507 173.592 174.990 0.182 0.000 1.340 111 C CA -1.143 57.961 59.018 0.143 0.000 1.265 111 C CB 0.210 28.001 27.740 0.086 0.000 1.563 111 C HN 0.864 nan 8.230 nan 0.000 0.471 112 F N 2.642 122.621 119.950 0.048 0.000 2.444 112 F HA 0.850 5.378 4.527 0.002 0.000 0.342 112 F C -0.822 175.006 175.800 0.046 0.000 1.121 112 F CA -1.533 56.481 58.000 0.023 0.000 0.997 112 F CB 0.795 39.786 39.000 -0.015 0.000 1.130 112 F HN 0.575 nan 8.300 nan 0.000 0.454 113 I N 5.284 125.512 120.570 -0.571 0.000 2.410 113 I HA 0.279 4.451 4.170 0.003 0.000 0.286 113 I C -0.626 175.150 176.117 -0.568 0.000 1.009 113 I CA -0.405 60.629 61.300 -0.443 0.000 1.111 113 I CB 1.223 39.111 38.000 -0.187 0.000 1.262 113 I HN 0.584 nan 8.210 nan 0.000 0.443 114 S N 4.558 119.997 115.700 -0.434 0.000 2.594 114 S HA 0.571 5.043 4.470 0.003 0.000 0.296 114 S C -0.128 174.498 174.600 0.043 0.000 1.124 114 S CA -0.424 57.646 58.200 -0.216 0.000 1.011 114 S CB 0.997 64.071 63.200 -0.210 0.000 1.016 114 S HN 0.679 nan 8.310 nan 0.000 0.485 115 T N 1.617 116.196 114.554 0.042 0.000 2.884 115 T HA 0.572 4.923 4.350 0.003 0.000 0.298 115 T C -0.098 174.581 174.700 -0.034 0.000 0.998 115 T CA -0.610 61.464 62.100 -0.044 0.000 1.124 115 T CB 1.204 70.036 68.868 -0.059 0.000 0.931 115 T HN 0.476 nan 8.240 nan 0.000 0.531 116 V N 1.890 121.741 119.914 -0.106 0.000 2.709 116 V HA 0.891 5.013 4.120 0.003 0.000 0.308 116 V C -0.035 176.005 176.094 -0.091 0.000 1.062 116 V CA 0.508 62.787 62.300 -0.036 0.000 0.901 116 V CB 1.418 33.257 31.823 0.028 0.000 1.003 116 V HN 1.566 nan 8.190 nan 0.000 0.425 117 G N 3.407 112.182 108.800 -0.042 0.000 2.343 117 G HA2 0.495 4.456 3.960 0.003 0.000 0.298 117 G HA3 0.495 4.456 3.960 0.003 0.000 0.298 117 G C -0.593 174.300 174.900 -0.011 0.000 1.644 117 G CA -0.159 44.913 45.100 -0.046 0.000 0.958 117 G HN 1.289 nan 8.290 nan 0.000 0.702 118 G N -0.487 108.315 108.800 0.005 0.000 2.400 118 G HA2 0.781 4.742 3.960 0.003 0.000 0.333 118 G HA3 0.781 4.742 3.960 0.003 0.000 0.333 118 G C 0.609 175.527 174.900 0.030 0.000 1.143 118 G CA 0.512 45.623 45.100 0.018 0.000 0.914 118 G HN 2.006 nan 8.290 nan 0.000 0.480 119 A N 3.273 126.109 122.820 0.025 0.000 2.540 119 A HA 0.296 4.618 4.320 0.003 0.000 0.268 119 A C -1.225 176.379 177.584 0.034 0.000 1.061 119 A CA -0.362 51.691 52.037 0.027 0.000 0.821 119 A CB -0.331 18.680 19.000 0.017 0.000 0.970 119 A HN 0.486 nan 8.150 nan 0.000 0.524 120 P HA 0.239 nan 4.420 nan 0.000 0.225 120 P C -0.298 176.999 177.300 -0.006 0.000 1.813 120 P CA -0.443 62.686 63.100 0.047 0.000 1.013 120 P CB 0.105 31.881 31.700 0.127 0.000 1.961 121 L N 2.494 123.716 121.223 -0.002 0.000 2.482 121 L HA 0.062 4.404 4.340 0.003 0.000 0.273 121 L C 1.467 178.322 176.870 -0.025 0.000 1.228 121 L CA 1.325 56.158 54.840 -0.012 0.000 0.827 121 L CB -0.607 41.450 42.059 -0.003 0.000 1.099 121 L HN 0.475 nan 8.230 nan 0.000 0.494 122 N N 0.283 118.966 118.700 -0.028 0.000 2.967 122 N HA -0.205 4.536 4.740 0.003 0.000 0.218 122 N C 0.371 175.843 175.510 -0.064 0.000 0.870 122 N CA 1.633 54.662 53.050 -0.034 0.000 1.030 122 N CB -1.162 37.311 38.487 -0.024 0.000 1.027 122 N HN 0.347 nan 8.380 nan 0.000 0.603 123 V N -0.562 119.289 119.914 -0.106 0.000 3.263 123 V HA 0.179 4.301 4.120 0.003 0.000 0.248 123 V C 2.066 178.073 176.094 -0.145 0.000 1.145 123 V CA 0.972 63.148 62.300 -0.207 0.000 1.107 123 V CB 0.310 31.862 31.823 -0.452 0.000 0.797 123 V HN 0.251 nan 8.190 nan 0.000 0.467 124 V N 0.522 120.385 119.914 -0.086 0.000 2.307 124 V HA -0.237 3.884 4.120 0.003 0.000 0.245 124 V C 2.440 178.569 176.094 0.059 0.000 1.045 124 V CA 2.013 64.307 62.300 -0.010 0.000 1.024 124 V CB -0.715 31.103 31.823 -0.009 0.000 0.651 124 V HN 0.516 nan 8.190 nan 0.000 0.449 125 K N 0.576 120.985 120.400 0.014 0.000 2.057 125 K HA -0.234 4.088 4.320 0.003 0.000 0.207 125 K C 2.279 178.879 176.600 -0.001 0.000 1.049 125 K CA 1.781 58.075 56.287 0.011 0.000 0.931 125 K CB -0.289 32.207 32.500 -0.006 0.000 0.714 125 K HN 0.742 nan 8.250 nan 0.000 0.440 126 Q N 0.140 119.932 119.800 -0.012 0.000 2.167 126 Q HA -0.216 4.125 4.340 0.003 0.000 0.202 126 Q C 2.054 178.042 176.000 -0.020 0.000 0.970 126 Q CA 1.345 57.131 55.803 -0.027 0.000 0.855 126 Q CB -0.564 28.149 28.738 -0.041 0.000 0.911 126 Q HN 0.403 nan 8.270 nan 0.000 0.438 127 Y N 1.847 122.093 120.300 -0.090 0.000 2.114 127 Y HA -0.178 4.373 4.550 0.003 0.000 0.284 127 Y C 1.922 177.793 175.900 -0.049 0.000 1.143 127 Y CA 1.621 59.675 58.100 -0.075 0.000 1.135 127 Y CB -0.298 38.112 38.460 -0.083 0.000 0.980 127 Y HN 0.044 nan 8.280 nan 0.000 0.499 128 I N 0.788 121.272 120.570 -0.145 0.000 2.151 128 I HA -0.331 3.841 4.170 0.003 0.000 0.243 128 I C 2.317 178.314 176.117 -0.200 0.000 1.080 128 I CA 2.092 63.273 61.300 -0.198 0.000 1.339 128 I CB -0.545 37.445 38.000 -0.018 0.000 1.039 128 I HN 0.293 nan 8.210 nan 0.000 0.409 129 E N 0.193 120.318 120.200 -0.125 0.000 2.268 129 E HA -0.205 4.147 4.350 0.003 0.000 0.195 129 E C 1.495 178.019 176.600 -0.127 0.000 0.995 129 E CA 0.800 57.138 56.400 -0.102 0.000 0.836 129 E CB -0.312 29.350 29.700 -0.065 0.000 0.763 129 E HN 0.496 nan 8.360 nan 0.000 0.491 130 N N 0.204 118.799 118.700 -0.175 0.000 2.461 130 N HA -0.074 4.668 4.740 0.003 0.000 0.188 130 N C 1.122 176.506 175.510 -0.211 0.000 1.134 130 N CA 0.087 53.037 53.050 -0.167 0.000 0.878 130 N CB 0.342 38.738 38.487 -0.151 0.000 0.972 130 N HN -0.029 nan 8.380 nan 0.000 0.456 131 Q N 0.478 120.121 119.800 -0.262 0.000 2.365 131 Q HA 0.053 4.395 4.340 0.003 0.000 0.203 131 Q C -0.009 175.911 176.000 -0.134 0.000 0.929 131 Q CA 0.134 55.795 55.803 -0.236 0.000 0.948 131 Q CB 0.126 28.690 28.738 -0.291 0.000 1.043 131 Q HN 0.337 nan 8.270 nan 0.000 0.505 132 Q N 0.000 119.735 119.800 -0.109 0.000 2.315 132 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 132 Q CA 0.000 55.759 55.803 -0.073 0.000 1.022 132 Q CB 0.000 28.702 28.738 -0.061 0.000 1.108 132 Q HN 0.000 nan 8.270 nan 0.000 0.481