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 2vjv_1_B DATA FIRST_RESID 6 DATA SEQUENCE LYKSNHNVVY SCKYHIVWCP KYRRKVLVGA VEMRLKEIIQ EVAKELRVEI DATA SEQUENCE IEMQTDKDHI HILADIDPSF GVMKFIKTAK GRSSRILRQE FNHLKTKLPT DATA SEQUENCE LWTNSCFIST VGGAPLNVVK QYIEN 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 0.000 176.595 176.870 -0.459 0.000 1.165 6 L CA 0.000 54.693 54.840 -0.245 0.000 0.813 6 L CB 0.000 41.920 42.059 -0.232 0.000 0.961 7 Y N 2.095 122.293 120.300 -0.171 0.000 2.323 7 Y HA 0.516 5.067 4.550 0.002 0.000 0.331 7 Y C 0.738 176.439 175.900 -0.331 0.000 1.092 7 Y CA 0.021 57.945 58.100 -0.294 0.000 1.150 7 Y CB 1.317 39.567 38.460 -0.349 0.000 1.200 7 Y HN -0.118 nan 8.280 nan 0.000 0.472 8 K N 1.182 121.314 120.400 -0.446 0.000 2.280 8 K HA 0.797 5.118 4.320 0.003 0.000 0.234 8 K C -0.852 175.419 176.600 -0.549 0.000 1.028 8 K CA -1.011 54.977 56.287 -0.497 0.000 0.882 8 K CB 1.814 33.938 32.500 -0.626 0.000 1.194 8 K HN 0.676 nan 8.250 nan 0.000 0.458 9 S N 0.026 115.576 115.700 -0.250 0.000 2.537 9 S HA 0.392 4.863 4.470 0.003 0.000 0.270 9 S C -0.934 173.729 174.600 0.106 0.000 1.142 9 S CA -1.072 57.117 58.200 -0.019 0.000 0.870 9 S CB 1.211 64.404 63.200 -0.011 0.000 1.112 9 S HN 0.752 nan 8.310 nan 0.000 0.466 10 N N 0.205 119.014 118.700 0.182 0.000 2.786 10 N HA 0.397 5.139 4.740 0.003 0.000 0.315 10 N C 0.670 176.160 175.510 -0.035 0.000 1.359 10 N CA -0.642 52.418 53.050 0.016 0.000 0.846 10 N CB -0.589 37.916 38.487 0.029 0.000 1.117 10 N HN 0.625 nan 8.380 nan 0.000 0.541 11 H N -1.078 118.033 119.070 0.068 0.000 2.423 11 H HA 0.119 4.677 4.556 0.002 0.000 0.297 11 H C 0.219 175.576 175.328 0.049 0.000 1.075 11 H CA 1.132 57.209 56.048 0.049 0.000 1.342 11 H CB -0.037 29.748 29.762 0.037 0.000 1.395 11 H HN 0.516 nan 8.280 nan 0.000 0.530 12 N N -0.119 118.680 118.700 0.164 0.000 2.145 12 N HA 0.085 4.827 4.740 0.003 0.000 0.219 12 N C -0.367 175.201 175.510 0.096 0.000 1.266 12 N CA 0.199 53.317 53.050 0.113 0.000 0.902 12 N CB 2.337 40.882 38.487 0.097 0.000 1.078 12 N HN -0.067 nan 8.380 nan 0.000 0.513 13 V N 1.412 121.398 119.914 0.121 0.000 2.789 13 V HA 0.442 4.564 4.120 0.003 0.000 0.311 13 V C -0.193 176.024 176.094 0.205 0.000 1.073 13 V CA -0.821 61.566 62.300 0.145 0.000 0.921 13 V CB 2.889 34.799 31.823 0.145 0.000 1.009 13 V HN -0.288 nan 8.190 nan 0.000 0.426 14 V N 5.204 125.198 119.914 0.133 0.000 2.435 14 V HA 0.700 4.821 4.120 0.003 0.000 0.290 14 V C -0.711 175.453 176.094 0.116 0.000 1.030 14 V CA -0.341 61.981 62.300 0.036 0.000 0.881 14 V CB 1.135 32.906 31.823 -0.087 0.000 0.983 14 V HN 0.952 nan 8.190 nan 0.000 0.445 15 Y N 1.936 122.277 120.300 0.069 0.000 2.725 15 Y HA 0.802 5.354 4.550 0.003 0.000 0.333 15 Y C -0.666 175.311 175.900 0.128 0.000 1.242 15 Y CA -1.198 56.972 58.100 0.116 0.000 1.059 15 Y CB 1.889 40.377 38.460 0.046 0.000 1.306 15 Y HN 0.410 nan 8.280 nan 0.000 0.454 16 S N 1.028 116.842 115.700 0.190 0.000 2.461 16 S HA 0.551 5.023 4.470 0.003 0.000 0.245 16 S C -2.121 172.499 174.600 0.033 0.000 1.039 16 S CA -0.461 57.693 58.200 -0.077 0.000 1.077 16 S CB -0.113 62.740 63.200 -0.579 0.000 1.171 16 S HN 0.893 nan 8.310 nan 0.000 0.433 17 C N 5.262 124.624 119.300 0.103 0.000 2.316 17 C HA 0.599 5.060 4.460 0.003 0.000 0.324 17 C C -0.049 174.833 174.990 -0.181 0.000 1.226 17 C CA -0.906 58.066 59.018 -0.076 0.000 1.450 17 C CB 0.251 28.023 27.740 0.054 0.000 2.123 17 C HN 0.776 nan 8.230 nan 0.000 0.454 18 K N 2.241 122.415 120.400 -0.376 0.000 2.207 18 K HA 0.731 5.052 4.320 0.003 0.000 0.255 18 K C -1.553 174.752 176.600 -0.492 0.000 0.941 18 K CA -0.454 55.666 56.287 -0.279 0.000 0.825 18 K CB 1.913 34.289 32.500 -0.208 0.000 1.119 18 K HN 0.592 nan 8.250 nan 0.000 0.430 19 Y N 0.184 120.442 120.300 -0.070 0.000 2.492 19 Y HA 0.242 4.793 4.550 0.002 0.000 0.346 19 Y C -0.103 175.800 175.900 0.006 0.000 0.997 19 Y CA -1.044 57.040 58.100 -0.026 0.000 1.025 19 Y CB 1.458 39.938 38.460 0.034 0.000 1.263 19 Y HN 0.470 nan 8.280 nan 0.000 0.454 20 H N 3.680 122.925 119.070 0.293 0.000 2.527 20 H HA 0.545 5.102 4.556 0.002 0.000 0.321 20 H C -0.749 174.796 175.328 0.361 0.000 1.087 20 H CA -0.093 56.173 56.048 0.363 0.000 1.337 20 H CB 1.180 31.179 29.762 0.396 0.000 1.440 20 H HN 0.578 nan 8.280 nan 0.000 0.490 21 I N 3.477 124.350 120.570 0.506 0.000 2.533 21 I HA 0.267 4.438 4.170 0.003 0.000 0.290 21 I C -0.643 175.720 176.117 0.410 0.000 1.056 21 I CA -0.782 60.768 61.300 0.417 0.000 1.057 21 I CB 2.215 40.444 38.000 0.382 0.000 1.240 21 I HN 0.118 nan 8.210 nan 0.000 0.423 22 V N 5.159 125.324 119.914 0.418 0.000 2.686 22 V HA 0.573 4.695 4.120 0.003 0.000 0.306 22 V C -1.327 174.942 176.094 0.292 0.000 1.065 22 V CA -0.529 61.920 62.300 0.248 0.000 0.894 22 V CB 1.795 33.727 31.823 0.182 0.000 1.004 22 V HN 0.882 nan 8.190 nan 0.000 0.424 23 W N 3.483 124.807 121.300 0.040 0.000 3.075 23 W HA 0.857 5.518 4.660 0.002 0.000 0.334 23 W C -1.369 175.161 176.519 0.017 0.000 1.243 23 W CA -0.962 56.364 57.345 -0.032 0.000 1.170 23 W CB 0.901 30.243 29.460 -0.196 0.000 1.452 23 W HN 0.567 nan 8.180 nan 0.000 0.572 24 C N 1.480 121.009 119.300 0.382 0.000 2.848 24 C HA 0.743 5.205 4.460 0.003 0.000 0.317 24 C C -2.135 173.214 174.990 0.599 0.000 1.260 24 C CA -1.465 57.779 59.018 0.378 0.000 1.656 24 C CB 1.991 29.881 27.740 0.249 0.000 2.174 24 C HN 0.426 nan 8.230 nan 0.000 0.479 25 P HA 0.197 nan 4.420 nan 0.000 0.272 25 P C -0.800 176.615 177.300 0.193 0.000 1.230 25 P CA -0.264 63.067 63.100 0.386 0.000 0.788 25 P CB 0.475 32.274 31.700 0.165 0.000 0.949 26 K N 1.963 122.381 120.400 0.030 0.000 2.524 26 K HA -0.075 4.246 4.320 0.003 0.000 0.279 26 K C -0.162 176.341 176.600 -0.161 0.000 0.993 26 K CA 0.729 56.893 56.287 -0.206 0.000 1.030 26 K CB -1.196 31.054 32.500 -0.416 0.000 0.891 26 K HN 0.524 nan 8.250 nan 0.000 0.488 27 Y N 1.335 121.677 120.300 0.070 0.000 4.753 27 Y HA -0.408 4.144 4.550 0.002 0.000 0.232 27 Y C 0.818 176.752 175.900 0.057 0.000 1.029 27 Y CA 0.789 58.920 58.100 0.051 0.000 1.996 27 Y CB -1.403 37.075 38.460 0.031 0.000 1.602 27 Y HN 0.857 nan 8.280 nan 0.000 0.621 28 R N 0.270 120.877 120.500 0.180 0.000 3.641 28 R HA -0.209 4.133 4.340 0.003 0.000 0.286 28 R C -0.386 175.995 176.300 0.135 0.000 1.153 28 R CA 0.642 56.833 56.100 0.151 0.000 0.775 28 R CB -0.501 29.873 30.300 0.124 0.000 1.215 28 R HN 0.207 nan 8.270 nan 0.000 0.474 29 R N 1.191 121.776 120.500 0.142 0.000 2.623 29 R HA -0.008 4.334 4.340 0.003 0.000 0.271 29 R C 0.343 176.685 176.300 0.069 0.000 1.043 29 R CA 0.365 56.526 56.100 0.102 0.000 1.083 29 R CB 0.211 30.571 30.300 0.100 0.000 0.974 29 R HN 0.200 nan 8.270 nan 0.000 0.436 30 K N 2.270 122.697 120.400 0.046 0.000 2.502 30 K HA 0.073 4.394 4.320 0.003 0.000 0.244 30 K C 1.140 177.742 176.600 0.003 0.000 1.249 30 K CA -0.109 56.194 56.287 0.028 0.000 1.193 30 K CB 0.112 32.625 32.500 0.021 0.000 1.674 30 K HN 0.413 nan 8.250 nan 0.000 0.302 31 V N -2.008 117.902 119.914 -0.007 0.000 3.590 31 V HA 0.113 4.235 4.120 0.003 0.000 0.265 31 V C 0.682 176.727 176.094 -0.081 0.000 1.239 31 V CA 0.015 62.285 62.300 -0.050 0.000 1.117 31 V CB -0.356 31.423 31.823 -0.073 0.000 0.818 31 V HN 0.382 nan 8.190 nan 0.000 0.451 32 L N 3.974 125.170 121.223 -0.045 0.000 2.437 32 L HA 0.429 4.770 4.340 0.003 0.000 0.243 32 L C -0.151 176.677 176.870 -0.070 0.000 1.346 32 L CA -0.075 54.733 54.840 -0.053 0.000 1.233 32 L CB -0.105 41.948 42.059 -0.010 0.000 1.436 32 L HN 0.419 nan 8.230 nan 0.000 0.416 33 V N -2.511 117.348 119.914 -0.091 0.000 3.040 33 V HA 0.973 5.095 4.120 0.003 0.000 0.312 33 V C 0.745 176.789 176.094 -0.084 0.000 1.115 33 V CA -0.044 62.213 62.300 -0.071 0.000 0.998 33 V CB 1.312 33.106 31.823 -0.048 0.000 1.042 33 V HN 0.579 nan 8.190 nan 0.000 0.433 34 G N 2.102 110.873 108.800 -0.048 0.000 2.651 34 G HA2 -0.145 3.816 3.960 0.003 0.000 0.315 34 G HA3 -0.145 3.816 3.960 0.003 0.000 0.315 34 G C 1.224 176.105 174.900 -0.031 0.000 1.258 34 G CA 1.776 46.859 45.100 -0.028 0.000 1.002 34 G HN 2.311 nan 8.290 nan 0.000 0.551 35 A N -1.275 121.544 122.820 -0.002 0.000 1.940 35 A HA 0.152 4.474 4.320 0.003 0.000 0.219 35 A C 2.789 180.331 177.584 -0.070 0.000 1.176 35 A CA 3.378 55.461 52.037 0.077 0.000 0.631 35 A CB -0.656 18.522 19.000 0.297 0.000 0.814 35 A HN 1.402 nan 8.150 nan 0.000 0.446 36 V N 0.162 119.803 119.914 -0.455 0.000 2.295 36 V HA -0.299 3.823 4.120 0.003 0.000 0.246 36 V C 2.581 178.551 176.094 -0.207 0.000 1.049 36 V CA 2.389 64.305 62.300 -0.641 0.000 1.024 36 V CB -0.744 30.667 31.823 -0.687 0.000 0.648 36 V HN 0.835 nan 8.190 nan 0.000 0.447 37 E N -0.209 119.913 120.200 -0.129 0.000 2.077 37 E HA -0.295 4.057 4.350 0.003 0.000 0.193 37 E C 2.270 178.866 176.600 -0.006 0.000 0.989 37 E CA 1.969 58.339 56.400 -0.049 0.000 0.800 37 E CB -0.195 29.475 29.700 -0.051 0.000 0.746 37 E HN 0.585 nan 8.360 nan 0.000 0.452 38 M N 0.188 119.790 119.600 0.004 0.000 2.067 38 M HA -0.190 4.292 4.480 0.003 0.000 0.260 38 M C 2.490 178.830 176.300 0.067 0.000 1.069 38 M CA 1.782 57.105 55.300 0.037 0.000 1.117 38 M CB -0.049 32.581 32.600 0.049 0.000 1.334 38 M HN -0.038 nan 8.290 nan 0.000 0.407 39 R N 0.501 121.061 120.500 0.100 0.000 2.092 39 R HA -0.132 4.210 4.340 0.003 0.000 0.231 39 R C 1.973 178.353 176.300 0.132 0.000 1.119 39 R CA 1.449 57.636 56.100 0.145 0.000 0.970 39 R CB -0.998 29.465 30.300 0.270 0.000 0.864 39 R HN 0.485 nan 8.270 nan 0.000 0.440 40 L N 0.914 122.206 121.223 0.115 0.000 2.012 40 L HA -0.161 4.181 4.340 0.003 0.000 0.210 40 L C 1.602 178.553 176.870 0.134 0.000 1.073 40 L CA 1.983 56.916 54.840 0.155 0.000 0.748 40 L CB -0.412 41.748 42.059 0.170 0.000 0.891 40 L HN 0.120 nan 8.230 nan 0.000 0.431 41 K N -0.456 119.997 120.400 0.088 0.000 2.057 41 K HA -0.171 4.151 4.320 0.003 0.000 0.207 41 K C 1.958 178.608 176.600 0.083 0.000 1.049 41 K CA 1.820 58.149 56.287 0.071 0.000 0.931 41 K CB -0.203 32.320 32.500 0.039 0.000 0.714 41 K HN 0.494 nan 8.250 nan 0.000 0.440 42 E N 0.818 121.067 120.200 0.083 0.000 2.051 42 E HA -0.181 4.170 4.350 0.003 0.000 0.192 42 E C 2.035 178.691 176.600 0.093 0.000 0.991 42 E CA 1.162 57.609 56.400 0.079 0.000 0.799 42 E CB -0.168 29.576 29.700 0.075 0.000 0.748 42 E HN 0.264 nan 8.360 nan 0.000 0.449 43 I N 0.993 121.630 120.570 0.112 0.000 2.179 43 I HA -0.282 3.890 4.170 0.003 0.000 0.242 43 I C 2.370 178.566 176.117 0.133 0.000 1.088 43 I CA 1.165 62.538 61.300 0.121 0.000 1.357 43 I CB -0.246 37.840 38.000 0.144 0.000 1.051 43 I HN 0.106 nan 8.210 nan 0.000 0.409 44 I N 0.050 120.712 120.570 0.153 0.000 2.394 44 I HA -0.250 3.922 4.170 0.003 0.000 0.251 44 I C 2.590 178.825 176.117 0.196 0.000 1.136 44 I CA 0.945 62.357 61.300 0.186 0.000 1.425 44 I CB -0.392 37.731 38.000 0.205 0.000 1.079 44 I HN 0.333 nan 8.210 nan 0.000 0.425 45 Q N 0.405 120.287 119.800 0.136 0.000 2.079 45 Q HA -0.242 4.099 4.340 0.003 0.000 0.200 45 Q C 2.066 178.126 176.000 0.101 0.000 0.974 45 Q CA 1.465 57.332 55.803 0.106 0.000 0.840 45 Q CB -0.234 28.546 28.738 0.070 0.000 0.898 45 Q HN 0.417 nan 8.270 nan 0.000 0.430 46 E N 0.434 120.692 120.200 0.097 0.000 2.077 46 E HA -0.105 4.246 4.350 0.003 0.000 0.193 46 E C 1.998 178.659 176.600 0.102 0.000 0.989 46 E CA 0.854 57.304 56.400 0.082 0.000 0.800 46 E CB -0.177 29.566 29.700 0.072 0.000 0.746 46 E HN 0.068 nan 8.360 nan 0.000 0.452 47 V N 0.883 120.881 119.914 0.141 0.000 2.295 47 V HA -0.287 3.835 4.120 0.003 0.000 0.246 47 V C 2.398 178.637 176.094 0.243 0.000 1.049 47 V CA 1.933 64.340 62.300 0.179 0.000 1.024 47 V CB -1.052 30.880 31.823 0.182 0.000 0.648 47 V HN 0.458 nan 8.190 nan 0.000 0.447 48 A N -0.193 122.799 122.820 0.286 0.000 1.883 48 A HA -0.298 4.024 4.320 0.003 0.000 0.217 48 A C 2.339 179.944 177.584 0.034 0.000 1.186 48 A CA 2.345 54.480 52.037 0.163 0.000 0.624 48 A CB -0.559 18.487 19.000 0.077 0.000 0.822 48 A HN 0.549 nan 8.150 nan 0.000 0.444 49 K N -0.099 120.325 120.400 0.040 0.000 2.020 49 K HA -0.234 4.088 4.320 0.003 0.000 0.212 49 K C 1.893 178.490 176.600 -0.005 0.000 1.050 49 K CA 1.947 58.237 56.287 0.006 0.000 0.929 49 K CB -0.265 32.246 32.500 0.019 0.000 0.714 49 K HN 0.632 nan 8.250 nan 0.000 0.443 50 E N 0.003 120.217 120.200 0.022 0.000 2.153 50 E HA -0.165 4.187 4.350 0.003 0.000 0.194 50 E C 1.402 177.985 176.600 -0.028 0.000 0.988 50 E CA 0.840 57.247 56.400 0.011 0.000 0.811 50 E CB 0.073 29.799 29.700 0.042 0.000 0.746 50 E HN 0.193 nan 8.360 nan 0.000 0.466 51 L N 0.297 121.503 121.223 -0.028 0.000 2.629 51 L HA 0.150 4.491 4.340 0.003 0.000 0.230 51 L C 0.037 176.706 176.870 -0.336 0.000 1.151 51 L CA 0.431 55.169 54.840 -0.170 0.000 0.924 51 L CB -0.324 41.758 42.059 0.038 0.000 1.137 51 L HN 0.005 nan 8.230 nan 0.000 0.457 52 R N -1.792 118.586 120.500 -0.204 0.000 3.422 52 R HA -0.139 4.203 4.340 0.003 0.000 0.267 52 R C -0.436 175.741 176.300 -0.203 0.000 1.074 52 R CA 0.100 56.084 56.100 -0.194 0.000 0.718 52 R CB -2.554 27.614 30.300 -0.219 0.000 1.157 52 R HN 0.079 nan 8.270 nan 0.000 0.440 53 V N 0.819 120.608 119.914 -0.209 0.000 2.483 53 V HA 0.201 4.323 4.120 0.003 0.000 0.295 53 V C 0.558 176.521 176.094 -0.218 0.000 1.035 53 V CA -0.581 61.550 62.300 -0.282 0.000 0.896 53 V CB 1.828 33.304 31.823 -0.578 0.000 0.986 53 V HN 0.217 nan 8.190 nan 0.000 0.447 54 E N 4.798 124.893 120.200 -0.175 0.000 2.115 54 E HA 0.389 4.741 4.350 0.003 0.000 0.282 54 E C -0.929 175.590 176.600 -0.135 0.000 0.987 54 E CA -0.524 55.801 56.400 -0.124 0.000 0.797 54 E CB 0.970 30.617 29.700 -0.088 0.000 1.086 54 E HN 0.614 nan 8.360 nan 0.000 0.397 55 I N 7.041 127.549 120.570 -0.104 0.000 2.322 55 I HA 0.067 4.239 4.170 0.003 0.000 0.292 55 I C 1.173 177.256 176.117 -0.057 0.000 1.060 55 I CA -0.152 61.103 61.300 -0.076 0.000 1.309 55 I CB 0.743 38.727 38.000 -0.026 0.000 1.415 55 I HN 0.714 nan 8.210 nan 0.000 0.492 56 I N 4.828 125.361 120.570 -0.062 0.000 2.333 56 I HA -0.029 4.143 4.170 0.003 0.000 0.246 56 I C 0.544 176.636 176.117 -0.042 0.000 1.106 56 I CA 1.145 62.414 61.300 -0.053 0.000 1.411 56 I CB 0.090 38.054 38.000 -0.059 0.000 1.082 56 I HN 0.599 nan 8.210 nan 0.000 0.420 57 E N 0.112 120.278 120.200 -0.056 0.000 2.372 57 E HA 0.562 4.913 4.350 0.003 0.000 0.279 57 E C -1.089 175.445 176.600 -0.110 0.000 0.946 57 E CA -0.568 55.796 56.400 -0.060 0.000 0.769 57 E CB 3.021 32.699 29.700 -0.036 0.000 1.230 57 E HN -0.006 nan 8.360 nan 0.000 0.442 58 M N 2.235 121.781 119.600 -0.089 0.000 2.277 58 M HA 0.354 4.836 4.480 0.003 0.000 0.282 58 M C -2.159 174.095 176.300 -0.077 0.000 1.074 58 M CA -0.111 55.123 55.300 -0.109 0.000 0.954 58 M CB 1.697 34.265 32.600 -0.054 0.000 1.672 58 M HN 0.496 nan 8.290 nan 0.000 0.471 59 Q N 2.173 121.924 119.800 -0.082 0.000 2.421 59 Q HA 0.710 5.051 4.340 0.003 0.000 0.280 59 Q C -1.258 174.681 176.000 -0.102 0.000 1.085 59 Q CA -0.973 54.803 55.803 -0.045 0.000 0.807 59 Q CB 3.105 31.861 28.738 0.030 0.000 1.405 59 Q HN 0.783 nan 8.270 nan 0.000 0.419 60 T N -1.983 112.488 114.554 -0.139 0.000 2.893 60 T HA 0.606 4.958 4.350 0.003 0.000 0.293 60 T C -0.965 173.566 174.700 -0.282 0.000 1.027 60 T CA -0.757 61.196 62.100 -0.246 0.000 0.988 60 T CB 2.130 70.903 68.868 -0.160 0.000 1.043 60 T HN 0.511 nan 8.240 nan 0.000 0.461 61 D N -0.196 119.905 120.400 -0.498 0.000 2.467 61 D HA 0.434 5.076 4.640 0.003 0.000 0.245 61 D C 1.159 177.330 176.300 -0.215 0.000 1.038 61 D CA -0.956 52.847 54.000 -0.328 0.000 1.038 61 D CB 1.641 42.231 40.800 -0.351 0.000 1.278 61 D HN 0.554 nan 8.370 nan 0.000 0.564 62 K N -0.367 119.978 120.400 -0.093 0.000 2.160 62 K HA -0.122 4.200 4.320 0.003 0.000 0.206 62 K C 0.228 176.823 176.600 -0.009 0.000 1.047 62 K CA 1.575 57.836 56.287 -0.043 0.000 0.930 62 K CB -0.117 32.375 32.500 -0.013 0.000 0.720 62 K HN 0.434 nan 8.250 nan 0.000 0.450 63 D N -1.009 119.404 120.400 0.022 0.000 2.571 63 D HA 0.005 4.647 4.640 0.003 0.000 0.239 63 D C -0.025 176.386 176.300 0.183 0.000 1.267 63 D CA -0.411 53.653 54.000 0.106 0.000 0.823 63 D CB -0.227 40.646 40.800 0.122 0.000 1.056 63 D HN 0.350 nan 8.370 nan 0.000 0.494 64 H N -1.744 117.338 119.070 0.021 0.000 3.005 64 H HA 0.412 4.970 4.556 0.003 0.000 0.311 64 H C -1.909 173.338 175.328 -0.135 0.000 1.366 64 H CA -1.044 54.976 56.048 -0.047 0.000 1.210 64 H CB 0.611 30.340 29.762 -0.055 0.000 1.894 64 H HN 0.036 nan 8.280 nan 0.000 0.520 65 I N 1.685 122.088 120.570 -0.279 0.000 2.608 65 I HA 0.383 4.554 4.170 0.003 0.000 0.295 65 I C -1.418 174.563 176.117 -0.226 0.000 1.049 65 I CA -0.705 60.355 61.300 -0.399 0.000 1.063 65 I CB 2.217 39.813 38.000 -0.673 0.000 1.248 65 I HN 0.766 nan 8.210 nan 0.000 0.424 66 H N 7.849 126.817 119.070 -0.169 0.000 2.609 66 H HA 0.552 5.109 4.556 0.003 0.000 0.344 66 H C -1.821 173.489 175.328 -0.029 0.000 1.040 66 H CA -0.761 55.261 56.048 -0.042 0.000 1.216 66 H CB 1.796 31.598 29.762 0.066 0.000 1.529 66 H HN 0.548 nan 8.280 nan 0.000 0.519 67 I N 5.903 126.294 120.570 -0.299 0.000 2.545 67 I HA 0.224 4.395 4.170 0.003 0.000 0.292 67 I C -0.813 175.203 176.117 -0.168 0.000 1.040 67 I CA -0.845 60.316 61.300 -0.232 0.000 1.068 67 I CB 2.649 40.671 38.000 0.037 0.000 1.251 67 I HN 0.417 nan 8.210 nan 0.000 0.424 68 L N 5.928 127.050 121.223 -0.168 0.000 2.298 68 L HA 0.818 5.159 4.340 0.003 0.000 0.284 68 L C -0.641 176.205 176.870 -0.041 0.000 1.013 68 L CA -0.200 54.606 54.840 -0.056 0.000 0.824 68 L CB 1.311 43.330 42.059 -0.066 0.000 1.221 68 L HN 0.795 nan 8.230 nan 0.000 0.418 69 A N 3.277 126.099 122.820 0.004 0.000 2.475 69 A HA 0.538 4.860 4.320 0.003 0.000 0.301 69 A C -1.626 175.962 177.584 0.007 0.000 1.059 69 A CA -0.641 51.371 52.037 -0.041 0.000 0.710 69 A CB 1.893 20.814 19.000 -0.131 0.000 1.288 69 A HN 0.616 nan 8.150 nan 0.000 0.408 70 D N 1.299 121.675 120.400 -0.041 0.000 2.280 70 D HA 0.615 5.256 4.640 0.003 0.000 0.236 70 D C -0.840 175.477 176.300 0.028 0.000 1.082 70 D CA 0.092 54.098 54.000 0.011 0.000 0.834 70 D CB 0.486 41.267 40.800 -0.031 0.000 1.100 70 D HN 0.391 nan 8.370 nan 0.000 0.486 71 I N 2.251 122.903 120.570 0.137 0.000 2.582 71 I HA 0.173 4.344 4.170 0.003 0.000 0.292 71 I C -0.078 176.069 176.117 0.049 0.000 1.066 71 I CA -1.154 60.195 61.300 0.082 0.000 1.053 71 I CB 2.051 40.096 38.000 0.075 0.000 1.241 71 I HN 0.259 nan 8.210 nan 0.000 0.421 72 D N 8.454 128.790 120.400 -0.106 0.000 2.434 72 D HA 0.035 4.676 4.640 0.003 0.000 0.252 72 D C -1.451 174.672 176.300 -0.295 0.000 1.185 72 D CA -1.525 52.137 54.000 -0.563 0.000 0.886 72 D CB 1.441 42.027 40.800 -0.356 0.000 1.148 72 D HN 0.267 nan 8.370 nan 0.000 0.483 73 P HA -0.099 nan 4.420 nan 0.000 0.220 73 P C 1.068 178.317 177.300 -0.085 0.000 1.148 73 P CA 0.597 63.626 63.100 -0.119 0.000 0.803 73 P CB 0.338 31.989 31.700 -0.082 0.000 0.782 74 S N -0.815 114.814 115.700 -0.118 0.000 2.406 74 S HA -0.082 4.390 4.470 0.003 0.000 0.228 74 S C 1.598 176.214 174.600 0.027 0.000 1.020 74 S CA 0.629 58.808 58.200 -0.036 0.000 0.965 74 S CB -0.989 62.196 63.200 -0.025 0.000 0.798 74 S HN 0.089 nan 8.310 nan 0.000 0.488 75 F N 2.107 121.987 119.950 -0.117 0.000 2.128 75 F HA 0.315 4.844 4.527 0.003 0.000 0.295 75 F C 1.184 176.946 175.800 -0.065 0.000 1.100 75 F CA 1.167 59.122 58.000 -0.076 0.000 1.260 75 F CB -0.488 38.468 39.000 -0.074 0.000 1.009 75 F HN 0.293 nan 8.300 nan 0.000 0.476 76 G N 0.097 108.872 108.800 -0.041 0.000 3.225 76 G HA2 -0.142 3.820 3.960 0.003 0.000 0.686 76 G HA3 -0.142 3.820 3.960 0.003 0.000 0.686 76 G C 0.173 174.995 174.900 -0.129 0.000 1.105 76 G CA -0.341 44.670 45.100 -0.147 0.000 0.831 76 G HN 0.587 nan 8.290 nan 0.000 0.578 77 V N 4.054 123.851 119.914 -0.194 0.000 2.490 77 V HA -0.146 3.975 4.120 0.003 0.000 0.250 77 V C 2.667 178.682 176.094 -0.131 0.000 1.061 77 V CA 2.640 64.789 62.300 -0.252 0.000 1.064 77 V CB -0.327 31.037 31.823 -0.766 0.000 0.670 77 V HN 0.765 nan 8.190 nan 0.000 0.461 78 M N -0.288 119.207 119.600 -0.175 0.000 2.229 78 M HA -0.114 4.368 4.480 0.003 0.000 0.264 78 M C 2.113 178.303 176.300 -0.184 0.000 1.063 78 M CA 1.826 57.024 55.300 -0.170 0.000 1.114 78 M CB -1.313 31.189 32.600 -0.162 0.000 1.387 78 M HN 0.368 nan 8.290 nan 0.000 0.420 79 K N -0.438 119.823 120.400 -0.233 0.000 2.097 79 K HA -0.170 4.152 4.320 0.003 0.000 0.205 79 K C 1.942 178.489 176.600 -0.089 0.000 1.050 79 K CA 1.058 57.171 56.287 -0.290 0.000 0.938 79 K CB -0.159 31.916 32.500 -0.707 0.000 0.718 79 K HN 0.156 nan 8.250 nan 0.000 0.442 80 F N 1.456 121.370 119.950 -0.061 0.000 2.146 80 F HA -0.074 4.454 4.527 0.002 0.000 0.298 80 F C 1.606 177.382 175.800 -0.041 0.000 1.096 80 F CA 1.207 59.247 58.000 0.067 0.000 1.275 80 F CB -0.183 38.882 39.000 0.108 0.000 1.008 80 F HN -0.059 nan 8.300 nan 0.000 0.480 81 I N 0.407 120.778 120.570 -0.332 0.000 2.226 81 I HA -0.288 3.884 4.170 0.003 0.000 0.245 81 I C 2.622 178.407 176.117 -0.554 0.000 1.100 81 I CA 1.295 62.279 61.300 -0.527 0.000 1.374 81 I CB -0.627 37.176 38.000 -0.329 0.000 1.057 81 I HN 0.070 nan 8.210 nan 0.000 0.413 82 K N 0.967 121.151 120.400 -0.361 0.000 2.032 82 K HA -0.180 4.141 4.320 0.003 0.000 0.209 82 K C 2.005 178.447 176.600 -0.264 0.000 1.048 82 K CA 2.268 58.381 56.287 -0.290 0.000 0.927 82 K CB -0.444 31.937 32.500 -0.199 0.000 0.712 82 K HN 0.278 nan 8.250 nan 0.000 0.441 83 T N 0.936 115.352 114.554 -0.230 0.000 2.737 83 T HA -0.046 4.305 4.350 0.003 0.000 0.265 83 T C 1.975 176.555 174.700 -0.200 0.000 1.038 83 T CA 1.400 63.411 62.100 -0.149 0.000 1.144 83 T CB -0.312 68.534 68.868 -0.037 0.000 0.866 83 T HN 0.365 nan 8.240 nan 0.000 0.434 84 A N 1.972 124.552 122.820 -0.400 0.000 1.877 84 A HA -0.136 4.185 4.320 0.003 0.000 0.216 84 A C 2.290 179.717 177.584 -0.262 0.000 1.186 84 A CA 1.589 53.411 52.037 -0.358 0.000 0.620 84 A CB -0.421 18.186 19.000 -0.655 0.000 0.822 84 A HN 0.449 nan 8.150 nan 0.000 0.443 85 K N -1.001 119.065 120.400 -0.556 0.000 2.031 85 K HA -0.031 4.290 4.320 0.003 0.000 0.205 85 K C 2.226 178.827 176.600 0.002 0.000 1.049 85 K CA 0.988 56.940 56.287 -0.559 0.000 0.939 85 K CB -0.475 31.401 32.500 -1.040 0.000 0.717 85 K HN 0.438 nan 8.250 nan 0.000 0.438 86 G N 1.488 110.239 108.800 -0.082 0.000 2.421 86 G HA2 -0.286 3.676 3.960 0.003 0.000 0.216 86 G HA3 -0.286 3.676 3.960 0.003 0.000 0.216 86 G C 1.531 176.461 174.900 0.051 0.000 1.171 86 G CA 0.665 45.768 45.100 0.006 0.000 0.775 86 G HN 0.208 nan 8.290 nan 0.000 0.543 87 R N 0.697 121.219 120.500 0.037 0.000 2.073 87 R HA -0.076 4.266 4.340 0.003 0.000 0.229 87 R C 2.951 179.319 176.300 0.115 0.000 1.120 87 R CA 1.798 57.935 56.100 0.061 0.000 0.967 87 R CB -0.289 30.039 30.300 0.048 0.000 0.862 87 R HN 0.482 nan 8.270 nan 0.000 0.436 88 S N -0.492 115.322 115.700 0.189 0.000 2.382 88 S HA -0.135 4.337 4.470 0.003 0.000 0.228 88 S C 2.074 176.811 174.600 0.228 0.000 1.027 88 S CA 1.478 59.841 58.200 0.272 0.000 0.991 88 S CB -0.332 63.136 63.200 0.446 0.000 0.823 88 S HN 0.334 nan 8.310 nan 0.000 0.469 89 S N 2.014 117.854 115.700 0.233 0.000 2.348 89 S HA -0.142 4.330 4.470 0.003 0.000 0.221 89 S C 2.100 176.699 174.600 -0.002 0.000 1.033 89 S CA 1.478 59.672 58.200 -0.009 0.000 1.010 89 S CB -0.548 62.643 63.200 -0.016 0.000 0.891 89 S HN 0.611 nan 8.310 nan 0.000 0.442 90 R N 1.326 121.848 120.500 0.036 0.000 2.088 90 R HA 0.011 4.352 4.340 0.003 0.000 0.232 90 R C 2.141 178.461 176.300 0.032 0.000 1.136 90 R CA 2.315 58.430 56.100 0.024 0.000 0.926 90 R CB -1.185 29.131 30.300 0.027 0.000 0.837 90 R HN 0.579 nan 8.270 nan 0.000 0.429 91 I N 0.351 120.954 120.570 0.055 0.000 2.163 91 I HA -0.299 3.872 4.170 0.003 0.000 0.243 91 I C 2.280 178.449 176.117 0.086 0.000 1.085 91 I CA 1.460 62.798 61.300 0.063 0.000 1.347 91 I CB -0.367 37.681 38.000 0.080 0.000 1.044 91 I HN 0.181 nan 8.210 nan 0.000 0.408 92 L N 0.135 121.429 121.223 0.119 0.000 2.083 92 L HA -0.190 4.152 4.340 0.003 0.000 0.209 92 L C 2.689 179.660 176.870 0.167 0.000 1.083 92 L CA 1.379 56.338 54.840 0.199 0.000 0.752 92 L CB -0.537 41.587 42.059 0.108 0.000 0.899 92 L HN 0.167 nan 8.230 nan 0.000 0.433 93 R N -0.645 119.887 120.500 0.053 0.000 2.189 93 R HA -0.117 4.225 4.340 0.003 0.000 0.218 93 R C 2.280 178.593 176.300 0.022 0.000 1.074 93 R CA 0.836 56.953 56.100 0.028 0.000 0.991 93 R CB -0.072 30.217 30.300 -0.019 0.000 0.883 93 R HN 0.475 nan 8.270 nan 0.000 0.457 94 Q N 0.015 119.823 119.800 0.013 0.000 2.137 94 Q HA -0.098 4.243 4.340 0.003 0.000 0.198 94 Q C 1.549 177.510 176.000 -0.065 0.000 0.960 94 Q CA 1.079 56.870 55.803 -0.020 0.000 0.847 94 Q CB 0.295 29.023 28.738 -0.017 0.000 0.915 94 Q HN 0.405 nan 8.270 nan 0.000 0.448 95 E N -0.492 119.660 120.200 -0.080 0.000 2.170 95 E HA -0.033 4.319 4.350 0.003 0.000 0.191 95 E C -0.390 175.888 176.600 -0.537 0.000 0.981 95 E CA 0.432 56.653 56.400 -0.298 0.000 0.830 95 E CB 0.357 29.852 29.700 -0.341 0.000 0.775 95 E HN 0.135 nan 8.360 nan 0.000 0.470 96 F N 1.733 121.643 119.950 -0.067 0.000 2.443 96 F HA 0.164 4.692 4.527 0.003 0.000 0.369 96 F C 0.805 176.540 175.800 -0.108 0.000 1.090 96 F CA -0.986 56.956 58.000 -0.098 0.000 1.129 96 F CB 0.623 39.582 39.000 -0.068 0.000 1.367 96 F HN -0.071 nan 8.300 nan 0.000 0.465 97 N N -0.093 118.572 118.700 -0.059 0.000 2.132 97 N HA -0.289 4.452 4.740 0.003 0.000 0.191 97 N C 1.314 176.855 175.510 0.052 0.000 1.015 97 N CA 1.757 54.779 53.050 -0.046 0.000 0.864 97 N CB -0.361 38.068 38.487 -0.096 0.000 1.006 97 N HN 0.432 nan 8.380 nan 0.000 0.430 98 H N 0.063 119.178 119.070 0.075 0.000 2.456 98 H HA 0.066 4.624 4.556 0.002 0.000 0.296 98 H C 1.959 177.306 175.328 0.032 0.000 1.079 98 H CA 0.768 56.846 56.048 0.050 0.000 1.322 98 H CB -0.263 29.531 29.762 0.052 0.000 1.388 98 H HN 0.323 nan 8.280 nan 0.000 0.538 99 L N 0.121 121.430 121.223 0.143 0.000 2.291 99 L HA -0.099 4.242 4.340 0.003 0.000 0.214 99 L C 2.421 179.304 176.870 0.022 0.000 1.120 99 L CA 1.014 55.881 54.840 0.046 0.000 0.799 99 L CB -0.105 41.956 42.059 0.003 0.000 0.925 99 L HN 0.164 nan 8.230 nan 0.000 0.446 100 K N -0.139 120.288 120.400 0.045 0.000 2.202 100 K HA -0.080 4.241 4.320 0.003 0.000 0.201 100 K C 2.136 178.759 176.600 0.039 0.000 1.051 100 K CA 1.318 57.620 56.287 0.025 0.000 0.977 100 K CB 0.199 32.711 32.500 0.019 0.000 0.792 100 K HN 0.267 nan 8.250 nan 0.000 0.469 101 T N -1.483 113.111 114.554 0.067 0.000 2.978 101 T HA 0.047 4.399 4.350 0.003 0.000 0.262 101 T C 1.522 176.256 174.700 0.055 0.000 1.063 101 T CA 0.679 62.817 62.100 0.064 0.000 1.140 101 T CB 0.009 68.929 68.868 0.087 0.000 0.886 101 T HN 0.105 nan 8.240 nan 0.000 0.470 102 K N 0.425 120.862 120.400 0.062 0.000 2.404 102 K HA 0.404 4.726 4.320 0.003 0.000 0.194 102 K C -0.151 176.499 176.600 0.083 0.000 1.023 102 K CA 0.099 56.419 56.287 0.053 0.000 1.094 102 K CB 0.172 32.696 32.500 0.040 0.000 0.841 102 K HN 0.375 nan 8.250 nan 0.000 0.523 103 L N 0.331 121.597 121.223 0.073 0.000 2.434 103 L HA 0.281 4.623 4.340 0.003 0.000 0.260 103 L C -1.917 174.979 176.870 0.043 0.000 0.983 103 L CA -1.762 53.130 54.840 0.087 0.000 0.820 103 L CB 2.294 44.365 42.059 0.021 0.000 1.361 103 L HN -0.204 nan 8.230 nan 0.000 0.410 104 P HA -0.012 nan 4.420 nan 0.000 0.220 104 P C 0.208 177.488 177.300 -0.033 0.000 1.152 104 P CA 0.872 63.981 63.100 0.015 0.000 0.812 104 P CB 0.362 32.082 31.700 0.033 0.000 0.792 105 T N -4.013 110.493 114.554 -0.080 0.000 2.843 105 T HA 0.378 4.729 4.350 0.003 0.000 0.302 105 T C 0.363 174.956 174.700 -0.179 0.000 1.232 105 T CA -0.781 61.255 62.100 -0.107 0.000 1.009 105 T CB 1.447 70.264 68.868 -0.085 0.000 1.254 105 T HN -0.148 nan 8.240 nan 0.000 0.504 106 L N -0.580 120.475 121.223 -0.281 0.000 2.127 106 L HA 0.510 4.851 4.340 0.003 0.000 0.203 106 L C 0.041 176.613 176.870 -0.496 0.000 1.080 106 L CA 0.608 55.134 54.840 -0.524 0.000 0.768 106 L CB -0.394 41.141 42.059 -0.874 0.000 0.924 106 L HN 0.754 nan 8.230 nan 0.000 0.444 107 W N -0.874 120.408 121.300 -0.029 0.000 2.758 107 W HA 0.546 5.207 4.660 0.003 0.000 0.355 107 W C 0.572 177.044 176.519 -0.079 0.000 1.223 107 W CA -0.385 56.946 57.345 -0.022 0.000 1.182 107 W CB 0.209 29.623 29.460 -0.077 0.000 1.464 107 W HN -0.078 nan 8.180 nan 0.000 0.630 108 T N -1.699 112.998 114.554 0.239 0.000 2.910 108 T HA 0.168 4.519 4.350 0.003 0.000 0.279 108 T C 0.618 175.339 174.700 0.036 0.000 0.989 108 T CA -0.769 61.379 62.100 0.079 0.000 0.968 108 T CB 0.780 69.694 68.868 0.077 0.000 1.135 108 T HN 0.518 nan 8.240 nan 0.000 0.562 109 N N 0.163 118.864 118.700 0.003 0.000 2.383 109 N HA 0.053 4.795 4.740 0.003 0.000 0.192 109 N C 0.256 175.746 175.510 -0.033 0.000 1.141 109 N CA -0.314 52.720 53.050 -0.028 0.000 0.851 109 N CB -0.156 38.318 38.487 -0.021 0.000 0.976 109 N HN 0.689 nan 8.380 nan 0.000 0.465 110 S N -0.043 115.655 115.700 -0.004 0.000 2.638 110 S HA 0.807 5.278 4.470 0.003 0.000 0.302 110 S C -0.130 174.499 174.600 0.047 0.000 1.096 110 S CA -0.585 57.626 58.200 0.018 0.000 0.953 110 S CB 2.033 65.264 63.200 0.052 0.000 1.107 110 S HN 0.487 nan 8.310 nan 0.000 0.503 111 C N -0.468 118.880 119.300 0.081 0.000 3.321 111 C HA 0.868 5.329 4.460 0.003 0.000 0.329 111 C C -1.345 173.769 174.990 0.206 0.000 1.394 111 C CA -1.172 57.950 59.018 0.173 0.000 1.291 111 C CB 0.118 27.930 27.740 0.120 0.000 1.606 111 C HN 1.007 nan 8.230 nan 0.000 0.463 112 F N 1.362 121.381 119.950 0.115 0.000 2.495 112 F HA 0.897 5.425 4.527 0.002 0.000 0.327 112 F C -0.778 175.100 175.800 0.130 0.000 1.103 112 F CA -1.157 56.898 58.000 0.092 0.000 0.949 112 F CB 0.982 40.020 39.000 0.064 0.000 1.142 112 F HN 0.670 nan 8.300 nan 0.000 0.457 113 I N 4.640 124.809 120.570 -0.669 0.000 2.569 113 I HA 0.366 4.537 4.170 0.003 0.000 0.290 113 I C -0.975 174.841 176.117 -0.502 0.000 1.088 113 I CA -0.666 60.426 61.300 -0.347 0.000 1.047 113 I CB 2.137 40.073 38.000 -0.107 0.000 1.237 113 I HN 0.548 nan 8.210 nan 0.000 0.421 114 S N 3.450 119.062 115.700 -0.147 0.000 2.619 114 S HA 0.515 4.987 4.470 0.003 0.000 0.280 114 S C -0.274 174.393 174.600 0.112 0.000 1.150 114 S CA -0.538 57.647 58.200 -0.025 0.000 0.978 114 S CB 1.295 64.566 63.200 0.120 0.000 1.041 114 S HN 0.715 nan 8.310 nan 0.000 0.485 115 T N 1.533 116.101 114.554 0.022 0.000 2.856 115 T HA 0.589 4.940 4.350 0.003 0.000 0.306 115 T C 0.057 174.700 174.700 -0.095 0.000 1.062 115 T CA -0.518 61.496 62.100 -0.143 0.000 1.083 115 T CB 0.703 69.453 68.868 -0.197 0.000 0.984 115 T HN 0.386 nan 8.240 nan 0.000 0.542 116 V N 0.800 120.597 119.914 -0.195 0.000 2.823 116 V HA 0.666 4.787 4.120 0.003 0.000 0.312 116 V C 1.035 177.047 176.094 -0.137 0.000 1.072 116 V CA -1.008 61.206 62.300 -0.144 0.000 0.937 116 V CB 1.959 33.633 31.823 -0.249 0.000 1.013 116 V HN 1.308 nan 8.190 nan 0.000 0.430 117 G N 1.871 110.624 108.800 -0.078 0.000 2.224 117 G HA2 0.280 4.242 3.960 0.003 0.000 0.239 117 G HA3 0.280 4.242 3.960 0.003 0.000 0.239 117 G C 1.123 175.966 174.900 -0.095 0.000 1.240 117 G CA 0.398 45.460 45.100 -0.062 0.000 0.896 117 G HN 1.185 nan 8.290 nan 0.000 0.496 118 G N 1.403 110.150 108.800 -0.088 0.000 2.422 118 G HA2 0.390 4.351 3.960 0.003 0.000 0.218 118 G HA3 0.390 4.351 3.960 0.003 0.000 0.218 118 G C 0.721 175.490 174.900 -0.217 0.000 1.140 118 G CA 1.597 46.609 45.100 -0.147 0.000 0.775 118 G HN 1.401 nan 8.290 nan 0.000 0.545 119 A N -0.911 121.842 122.820 -0.111 0.000 2.564 119 A HA 0.691 5.013 4.320 0.003 0.000 0.291 119 A C -2.878 174.704 177.584 -0.003 0.000 1.102 119 A CA -1.036 50.941 52.037 -0.101 0.000 0.660 119 A CB 0.583 19.515 19.000 -0.113 0.000 1.283 119 A HN -0.008 nan 8.150 nan 0.000 0.430 120 P HA 0.208 nan 4.420 nan 0.000 0.268 120 P C 0.539 177.872 177.300 0.056 0.000 1.205 120 P CA -0.240 62.876 63.100 0.026 0.000 0.771 120 P CB 0.436 32.149 31.700 0.021 0.000 0.858 121 L N 2.880 124.130 121.223 0.045 0.000 2.103 121 L HA -0.284 4.058 4.340 0.003 0.000 0.215 121 L C 2.015 178.920 176.870 0.058 0.000 1.080 121 L CA 2.042 56.913 54.840 0.051 0.000 0.764 121 L CB -1.857 40.222 42.059 0.034 0.000 0.890 121 L HN 0.427 nan 8.230 nan 0.000 0.435 122 N N -1.027 117.703 118.700 0.049 0.000 2.104 122 N HA -0.162 4.580 4.740 0.003 0.000 0.190 122 N C 1.804 177.351 175.510 0.063 0.000 1.024 122 N CA 1.489 54.564 53.050 0.043 0.000 0.853 122 N CB -0.636 37.870 38.487 0.033 0.000 1.008 122 N HN 0.196 nan 8.380 nan 0.000 0.424 123 V N 0.700 120.678 119.914 0.107 0.000 2.407 123 V HA -0.127 3.995 4.120 0.003 0.000 0.245 123 V C 2.420 178.676 176.094 0.270 0.000 1.041 123 V CA 1.310 63.722 62.300 0.186 0.000 1.040 123 V CB -0.739 31.238 31.823 0.256 0.000 0.671 123 V HN 0.343 nan 8.190 nan 0.000 0.455 124 V N -0.745 119.318 119.914 0.248 0.000 2.332 124 V HA -0.285 3.836 4.120 0.003 0.000 0.248 124 V C 2.293 178.488 176.094 0.170 0.000 1.055 124 V CA 2.193 64.644 62.300 0.252 0.000 1.038 124 V CB -1.008 30.921 31.823 0.178 0.000 0.651 124 V HN 0.473 nan 8.190 nan 0.000 0.450 125 K N 0.267 120.724 120.400 0.096 0.000 2.113 125 K HA -0.295 4.027 4.320 0.003 0.000 0.208 125 K C 2.443 179.047 176.600 0.007 0.000 1.047 125 K CA 2.231 58.545 56.287 0.045 0.000 0.928 125 K CB -0.379 32.135 32.500 0.024 0.000 0.716 125 K HN 0.759 nan 8.250 nan 0.000 0.446 126 Q N 0.022 119.801 119.800 -0.035 0.000 2.152 126 Q HA -0.218 4.124 4.340 0.003 0.000 0.206 126 Q C 1.240 177.080 176.000 -0.267 0.000 0.985 126 Q CA 1.731 57.421 55.803 -0.187 0.000 0.863 126 Q CB -0.022 28.530 28.738 -0.310 0.000 0.904 126 Q HN 0.481 nan 8.270 nan 0.000 0.422 127 Y N -0.395 119.852 120.300 -0.089 0.000 2.510 127 Y HA 0.096 4.647 4.550 0.002 0.000 0.273 127 Y C 1.809 177.660 175.900 -0.081 0.000 1.119 127 Y CA 0.459 58.485 58.100 -0.123 0.000 1.286 127 Y CB 0.416 38.731 38.460 -0.242 0.000 1.061 127 Y HN 0.277 nan 8.280 nan 0.000 0.542 128 I N -3.281 117.340 120.570 0.085 0.000 4.139 128 I HA 0.365 4.536 4.170 0.003 0.000 0.335 128 I C -0.150 175.980 176.117 0.023 0.000 1.327 128 I CA 0.138 61.468 61.300 0.050 0.000 1.112 128 I CB 0.537 38.567 38.000 0.051 0.000 1.058 128 I HN -0.160 nan 8.210 nan 0.000 0.396 129 E N 1.084 121.289 120.200 0.008 0.000 2.408 129 E HA 0.388 4.740 4.350 0.003 0.000 0.275 129 E C -0.943 175.646 176.600 -0.019 0.000 0.935 129 E CA -1.027 55.371 56.400 -0.002 0.000 0.775 129 E CB 1.336 31.036 29.700 0.001 0.000 1.277 129 E HN 0.066 nan 8.360 nan 0.000 0.455 130 N N 0.000 118.689 118.700 -0.018 0.000 1.763 130 N HA 0.000 4.742 4.740 0.003 0.000 0.220 130 N CA 0.000 53.035 53.050 -0.026 0.000 0.885 130 N CB 0.000 38.476 38.487 -0.019 0.000 1.341 130 N HN 0.000 nan 8.380 nan 0.000 0.667