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 3opq_1_E DATA FIRST_RESID 3 DATA SEQUENCE VQVGVIXGSK SDWSTXKECC DILDNLGIGY ECEVVSAHRT PDKXFDYAET DATA SEQUENCE AKERGLKVII AGAGGAAHLP GXVAAKTTLP VLGVPVKSST LNGQDSLLSI DATA SEQUENCE VQXPAGIPVA TFAIGXAGAK NAALFAASIL QHTDINIAKA LAEFRAEQTR DATA SEQUENCE FVLENPDPR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.109 176.094 0.026 0.000 1.182 3 V CA 0.000 62.303 62.300 0.005 0.000 1.235 3 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 4 Q N 1.837 121.667 119.800 0.051 0.000 2.353 4 Q HA 0.333 4.673 4.340 -0.000 0.000 0.240 4 Q C 0.084 176.126 176.000 0.069 0.000 0.868 4 Q CA 0.434 56.265 55.803 0.048 0.000 0.944 4 Q CB 2.292 31.054 28.738 0.040 0.000 1.104 4 Q HN 0.571 nan 8.270 nan 0.000 0.531 5 V N 0.985 120.965 119.914 0.110 0.000 2.444 5 V HA 0.537 4.657 4.120 -0.000 0.000 0.294 5 V C 0.020 176.222 176.094 0.180 0.000 1.022 5 V CA -0.877 61.500 62.300 0.129 0.000 0.850 5 V CB 1.512 33.404 31.823 0.116 0.000 0.992 5 V HN 0.183 nan 8.190 nan 0.000 0.426 6 G N 3.610 112.521 108.800 0.184 0.000 2.329 6 G HA2 0.528 4.488 3.960 -0.000 0.000 0.309 6 G HA3 0.528 4.488 3.960 -0.000 0.000 0.309 6 G C -0.667 174.357 174.900 0.207 0.000 1.110 6 G CA -0.289 44.972 45.100 0.268 0.000 0.923 6 G HN 0.550 nan 8.290 nan 0.000 0.430 7 V N 4.989 125.017 119.914 0.190 0.000 2.350 7 V HA 0.515 4.635 4.120 -0.000 0.000 0.276 7 V C 0.515 176.651 176.094 0.070 0.000 1.028 7 V CA -0.439 61.934 62.300 0.120 0.000 0.860 7 V CB 0.247 32.146 31.823 0.127 0.000 0.990 7 V HN 0.749 nan 8.190 nan 0.000 0.453 11 S N -0.675 115.028 115.700 0.005 0.000 2.596 11 S HA 0.529 4.999 4.470 -0.000 0.000 0.270 11 S C 0.362 174.982 174.600 0.033 0.000 1.155 11 S CA -0.217 57.990 58.200 0.012 0.000 0.827 11 S CB 1.837 65.047 63.200 0.018 0.000 1.130 11 S HN 0.038 nan 8.310 nan 0.000 0.467 12 K N 1.004 121.419 120.400 0.024 0.000 2.147 12 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 12 K C 2.218 178.882 176.600 0.106 0.000 1.049 12 K CA 1.619 57.932 56.287 0.043 0.000 0.936 12 K CB -0.432 32.072 32.500 0.006 0.000 0.722 12 K HN 0.787 nan 8.250 nan 0.000 0.446 13 S N 1.258 117.005 115.700 0.078 0.000 2.469 13 S HA -0.135 4.335 4.470 -0.000 0.000 0.238 13 S C 1.164 175.822 174.600 0.097 0.000 0.998 13 S CA 1.230 59.478 58.200 0.081 0.000 0.957 13 S CB -0.132 63.098 63.200 0.049 0.000 0.764 13 S HN 0.169 nan 8.310 nan 0.000 0.514 14 D N 0.140 120.606 120.400 0.109 0.000 2.363 14 D HA 0.003 4.643 4.640 -0.000 0.000 0.226 14 D C 1.193 177.594 176.300 0.168 0.000 1.020 14 D CA 0.169 54.232 54.000 0.106 0.000 0.892 14 D CB -0.369 40.483 40.800 0.086 0.000 0.900 14 D HN 0.642 nan 8.370 nan 0.000 0.531 15 W N 2.088 123.382 121.300 -0.010 0.000 2.381 15 W HA -0.246 4.414 4.660 -0.000 0.000 0.301 15 W C 2.110 178.624 176.519 -0.009 0.000 1.205 15 W CA 1.573 58.913 57.345 -0.008 0.000 1.285 15 W CB 0.171 29.629 29.460 -0.002 0.000 1.133 15 W HN 0.041 nan 8.180 nan 0.000 0.521 16 S N 0.304 115.964 115.700 -0.067 0.000 2.402 16 S HA -0.162 4.308 4.470 -0.000 0.000 0.233 16 S C 1.004 175.468 174.600 -0.226 0.000 1.030 16 S CA 1.594 59.682 58.200 -0.186 0.000 1.003 16 S CB -1.097 62.066 63.200 -0.060 0.000 0.813 16 S HN 0.066 nan 8.310 nan 0.000 0.477 20 E N 0.981 120.946 120.200 -0.391 0.000 2.152 20 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 20 E C 1.764 178.235 176.600 -0.214 0.000 0.983 20 E CA 1.124 57.379 56.400 -0.242 0.000 0.818 20 E CB -0.239 29.352 29.700 -0.183 0.000 0.758 20 E HN 0.399 nan 8.360 nan 0.000 0.467 21 C N 0.660 119.821 119.300 -0.231 0.000 2.436 21 C HA -0.161 4.299 4.460 -0.000 0.000 0.277 21 C C 3.007 177.825 174.990 -0.287 0.000 1.241 21 C CA 1.020 59.902 59.018 -0.226 0.000 1.721 21 C CB -1.083 26.545 27.740 -0.187 0.000 2.043 21 C HN 0.508 nan 8.230 nan 0.000 0.472 22 C N 0.725 119.832 119.300 -0.321 0.000 2.413 22 C HA -0.088 4.372 4.460 -0.000 0.000 0.277 22 C C 2.224 176.998 174.990 -0.361 0.000 1.265 22 C CA 1.388 60.095 59.018 -0.517 0.000 1.752 22 C CB -1.516 26.082 27.740 -0.237 0.000 1.998 22 C HN 0.627 nan 8.230 nan 0.000 0.489 23 D N 1.015 121.296 120.400 -0.198 0.000 2.104 23 D HA -0.086 4.554 4.640 -0.000 0.000 0.194 23 D C 1.951 178.194 176.300 -0.094 0.000 0.994 23 D CA 1.112 55.052 54.000 -0.100 0.000 0.830 23 D CB -0.391 40.356 40.800 -0.088 0.000 0.959 23 D HN 0.455 nan 8.370 nan 0.000 0.452 24 I N 0.448 120.934 120.570 -0.140 0.000 2.179 24 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 24 I C 2.378 178.399 176.117 -0.160 0.000 1.088 24 I CA 0.720 61.931 61.300 -0.149 0.000 1.357 24 I CB -0.228 37.634 38.000 -0.230 0.000 1.051 24 I HN 0.012 nan 8.210 nan 0.000 0.409 25 L N 0.209 121.303 121.223 -0.215 0.000 2.013 25 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 25 L C 2.285 179.150 176.870 -0.008 0.000 1.073 25 L CA 1.393 56.135 54.840 -0.163 0.000 0.753 25 L CB -0.885 40.981 42.059 -0.321 0.000 0.890 25 L HN 0.300 nan 8.230 nan 0.000 0.432 26 D N 0.271 120.691 120.400 0.033 0.000 2.106 26 D HA -0.210 4.430 4.640 -0.000 0.000 0.191 26 D C 1.899 178.243 176.300 0.074 0.000 0.997 26 D CA 1.592 55.675 54.000 0.139 0.000 0.834 26 D CB -0.436 40.451 40.800 0.145 0.000 0.956 26 D HN 0.461 nan 8.370 nan 0.000 0.448 27 N N 0.098 118.822 118.700 0.041 0.000 2.104 27 N HA -0.103 4.637 4.740 -0.000 0.000 0.190 27 N C 1.675 177.217 175.510 0.052 0.000 1.024 27 N CA 0.470 53.553 53.050 0.055 0.000 0.853 27 N CB -0.056 38.484 38.487 0.087 0.000 1.008 27 N HN 0.142 nan 8.380 nan 0.000 0.424 28 L N 0.122 121.356 121.223 0.017 0.000 2.599 28 L HA 0.152 4.492 4.340 -0.000 0.000 0.230 28 L C 0.980 177.862 176.870 0.020 0.000 1.141 28 L CA -0.115 54.728 54.840 0.005 0.000 0.877 28 L CB -0.316 41.706 42.059 -0.061 0.000 1.009 28 L HN 0.217 nan 8.230 nan 0.000 0.447 29 G N 1.464 110.289 108.800 0.042 0.000 2.246 29 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.273 29 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.273 29 G C -0.006 174.927 174.900 0.055 0.000 1.055 29 G CA -0.060 45.070 45.100 0.049 0.000 0.851 29 G HN 0.349 nan 8.290 nan 0.000 0.500 30 I N 1.046 121.664 120.570 0.080 0.000 2.339 30 I HA 0.476 4.646 4.170 -0.000 0.000 0.290 30 I C 1.244 177.471 176.117 0.183 0.000 0.994 30 I CA -0.586 60.771 61.300 0.094 0.000 1.191 30 I CB 1.651 39.687 38.000 0.059 0.000 1.343 30 I HN 0.169 nan 8.210 nan 0.000 0.458 31 G N 6.141 115.010 108.800 0.114 0.000 2.365 31 G HA2 0.276 4.236 3.960 -0.000 0.000 0.249 31 G HA3 0.276 4.236 3.960 -0.000 0.000 0.249 31 G C -0.959 174.039 174.900 0.163 0.000 1.288 31 G CA 0.208 45.354 45.100 0.077 0.000 0.887 31 G HN 0.666 nan 8.290 nan 0.000 0.524 32 Y N -0.793 119.523 120.300 0.028 0.000 2.625 32 Y HA 0.724 5.274 4.550 -0.000 0.000 0.338 32 Y C -0.525 175.406 175.900 0.051 0.000 1.123 32 Y CA -1.720 56.405 58.100 0.042 0.000 1.046 32 Y CB 1.204 39.692 38.460 0.046 0.000 1.299 32 Y HN 0.691 nan 8.280 nan 0.000 0.464 33 E N 1.085 121.376 120.200 0.153 0.000 2.256 33 E HA 0.717 5.066 4.350 -0.000 0.000 0.267 33 E C -1.275 175.497 176.600 0.285 0.000 0.892 33 E CA -1.104 55.357 56.400 0.101 0.000 0.775 33 E CB 2.348 32.101 29.700 0.089 0.000 1.207 33 E HN 0.979 nan 8.360 nan 0.000 0.420 34 C N 0.321 119.755 119.300 0.223 0.000 2.561 34 C HA 0.891 5.351 4.460 -0.000 0.000 0.319 34 C C -0.486 174.522 174.990 0.030 0.000 1.198 34 C CA -0.593 58.533 59.018 0.179 0.000 1.665 34 C CB 0.607 28.503 27.740 0.259 0.000 2.258 34 C HN 1.071 nan 8.230 nan 0.000 0.493 35 E N 1.138 121.327 120.200 -0.018 0.000 2.381 35 E HA 0.480 4.830 4.350 -0.000 0.000 0.286 35 E C -1.727 174.810 176.600 -0.105 0.000 0.960 35 E CA -0.530 55.825 56.400 -0.075 0.000 0.793 35 E CB 2.138 31.802 29.700 -0.060 0.000 1.225 35 E HN 0.687 nan 8.360 nan 0.000 0.420 36 V N 3.848 123.701 119.914 -0.103 0.000 2.405 36 V HA 0.264 4.384 4.120 -0.000 0.000 0.264 36 V C -0.345 175.691 176.094 -0.097 0.000 1.048 36 V CA -0.261 61.988 62.300 -0.086 0.000 0.966 36 V CB 0.838 32.619 31.823 -0.070 0.000 1.015 36 V HN 0.425 nan 8.190 nan 0.000 0.477 37 V N 4.371 124.211 119.914 -0.122 0.000 2.443 37 V HA 0.396 4.516 4.120 -0.000 0.000 0.293 37 V C 0.086 176.128 176.094 -0.087 0.000 1.021 37 V CA -0.304 61.922 62.300 -0.123 0.000 0.848 37 V CB 1.937 33.621 31.823 -0.232 0.000 0.998 37 V HN 0.803 nan 8.190 nan 0.000 0.424 38 S N 3.510 119.176 115.700 -0.057 0.000 2.429 38 S HA 0.601 5.070 4.470 -0.000 0.000 0.302 38 S C 1.219 175.775 174.600 -0.073 0.000 1.115 38 S CA 0.144 58.307 58.200 -0.060 0.000 1.095 38 S CB 1.591 64.775 63.200 -0.027 0.000 0.987 38 S HN 0.969 nan 8.310 nan 0.000 0.474 39 A N 4.136 126.862 122.820 -0.156 0.000 1.933 39 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 39 A C 1.498 178.989 177.584 -0.155 0.000 1.175 39 A CA 1.688 53.616 52.037 -0.181 0.000 0.628 39 A CB -0.844 17.984 19.000 -0.287 0.000 0.814 39 A HN 1.012 nan 8.150 nan 0.000 0.444 40 H N -2.058 117.030 119.070 0.029 0.000 2.486 40 H HA 0.197 4.753 4.556 -0.000 0.000 0.287 40 H C 2.200 177.530 175.328 0.003 0.000 1.010 40 H CA 0.690 56.750 56.048 0.020 0.000 1.324 40 H CB 0.250 30.015 29.762 0.006 0.000 1.446 40 H HN 0.343 nan 8.280 nan 0.000 0.537 41 R N 0.288 120.842 120.500 0.090 0.000 2.206 41 R HA 0.062 4.402 4.340 -0.000 0.000 0.198 41 R C 0.372 176.684 176.300 0.020 0.000 0.986 41 R CA 1.262 57.391 56.100 0.047 0.000 1.029 41 R CB 0.724 31.045 30.300 0.036 0.000 0.966 41 R HN 0.197 nan 8.270 nan 0.000 0.487 42 T N -1.788 112.771 114.554 0.009 0.000 3.630 42 T HA 0.261 4.611 4.350 -0.000 0.000 0.238 42 T C -2.184 172.518 174.700 0.003 0.000 1.195 42 T CA -1.504 60.597 62.100 0.003 0.000 1.433 42 T CB 1.152 70.021 68.868 0.002 0.000 0.940 42 T HN -0.137 nan 8.240 nan 0.000 0.641 43 P HA -0.049 nan 4.420 nan 0.000 0.217 43 P C 0.771 178.029 177.300 -0.069 0.000 1.150 43 P CA 1.071 64.146 63.100 -0.042 0.000 0.832 43 P CB 0.309 31.954 31.700 -0.091 0.000 0.787 44 D N 0.114 120.476 120.400 -0.064 0.000 2.097 44 D HA -0.091 4.549 4.640 -0.000 0.000 0.197 44 D C 1.286 177.628 176.300 0.071 0.000 0.984 44 D CA 0.895 54.876 54.000 -0.031 0.000 0.826 44 D CB -0.606 40.177 40.800 -0.028 0.000 0.973 44 D HN 0.233 nan 8.370 nan 0.000 0.460 48 D N 0.213 120.763 120.400 0.249 0.000 2.097 48 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 48 D C 1.928 178.301 176.300 0.123 0.000 0.989 48 D CA 1.851 55.940 54.000 0.149 0.000 0.827 48 D CB -0.588 40.286 40.800 0.123 0.000 0.966 48 D HN 0.347 nan 8.370 nan 0.000 0.456 49 Y N 1.578 121.912 120.300 0.057 0.000 2.128 49 Y HA -0.225 4.325 4.550 -0.000 0.000 0.284 49 Y C 2.323 178.235 175.900 0.021 0.000 1.154 49 Y CA 1.983 60.104 58.100 0.036 0.000 1.149 49 Y CB -0.409 38.074 38.460 0.038 0.000 0.976 49 Y HN -0.042 nan 8.280 nan 0.000 0.505 50 A N 0.056 123.000 122.820 0.206 0.000 1.877 50 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 50 A C 2.087 179.658 177.584 -0.023 0.000 1.186 50 A CA 1.965 54.053 52.037 0.085 0.000 0.620 50 A CB -0.878 18.142 19.000 0.035 0.000 0.822 50 A HN 0.619 nan 8.150 nan 0.000 0.443 51 E N -0.840 119.343 120.200 -0.027 0.000 2.070 51 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 51 E C 2.106 178.674 176.600 -0.053 0.000 1.004 51 E CA 1.969 58.345 56.400 -0.041 0.000 0.805 51 E CB -0.226 29.468 29.700 -0.010 0.000 0.744 51 E HN 0.831 nan 8.360 nan 0.000 0.451 52 T N -2.131 112.379 114.554 -0.074 0.000 3.100 52 T HA 0.298 4.648 4.350 -0.000 0.000 0.253 52 T C 1.782 176.395 174.700 -0.146 0.000 1.118 52 T CA 0.403 62.445 62.100 -0.096 0.000 1.058 52 T CB 0.337 69.150 68.868 -0.092 0.000 0.953 52 T HN 0.144 nan 8.240 nan 0.000 0.515 53 A N 2.573 125.280 122.820 -0.188 0.000 1.883 53 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 53 A C 2.365 179.881 177.584 -0.112 0.000 1.186 53 A CA 2.004 53.913 52.037 -0.213 0.000 0.624 53 A CB -0.761 18.130 19.000 -0.182 0.000 0.822 53 A HN 0.579 nan 8.150 nan 0.000 0.444 54 K N 0.239 120.596 120.400 -0.071 0.000 2.002 54 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 54 K C 2.095 178.669 176.600 -0.044 0.000 1.048 54 K CA 1.765 58.026 56.287 -0.043 0.000 0.930 54 K CB -0.281 32.201 32.500 -0.029 0.000 0.714 54 K HN 0.729 nan 8.250 nan 0.000 0.438 55 E N 0.339 120.510 120.200 -0.048 0.000 2.265 55 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 55 E C 1.552 178.124 176.600 -0.047 0.000 0.996 55 E CA 0.854 57.230 56.400 -0.041 0.000 0.832 55 E CB -0.097 29.581 29.700 -0.036 0.000 0.756 55 E HN 0.288 nan 8.360 nan 0.000 0.491 56 R N -0.037 120.422 120.500 -0.068 0.000 2.313 56 R HA 0.071 4.411 4.340 -0.000 0.000 0.199 56 R C 1.065 177.334 176.300 -0.052 0.000 0.958 56 R CA 0.547 56.605 56.100 -0.070 0.000 1.047 56 R CB 0.303 30.538 30.300 -0.109 0.000 0.955 56 R HN 0.473 nan 8.270 nan 0.000 0.481 57 G N 0.556 109.331 108.800 -0.042 0.000 2.176 57 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.232 57 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.232 57 G C 0.128 175.018 174.900 -0.017 0.000 0.986 57 G CA -0.491 44.594 45.100 -0.025 0.000 0.643 57 G HN 0.126 nan 8.290 nan 0.000 0.522 58 L N 0.206 121.413 121.223 -0.025 0.000 2.439 58 L HA 0.407 4.747 4.340 -0.000 0.000 0.269 58 L C 1.446 178.322 176.870 0.009 0.000 1.179 58 L CA -0.351 54.488 54.840 -0.001 0.000 0.828 58 L CB 0.697 42.753 42.059 -0.006 0.000 1.106 58 L HN -0.082 nan 8.230 nan 0.000 0.467 59 K N 1.498 121.915 120.400 0.027 0.000 2.399 59 K HA 0.322 4.642 4.320 -0.000 0.000 0.196 59 K C -0.313 176.314 176.600 0.045 0.000 1.103 59 K CA 0.362 56.667 56.287 0.030 0.000 0.986 59 K CB 1.039 33.556 32.500 0.027 0.000 0.952 59 K HN 0.374 nan 8.250 nan 0.000 0.541 60 V N 1.664 121.614 119.914 0.060 0.000 3.012 60 V HA 0.461 4.581 4.120 -0.000 0.000 0.307 60 V C -0.829 175.324 176.094 0.099 0.000 1.166 60 V CA -0.911 61.438 62.300 0.081 0.000 0.974 60 V CB 2.882 34.756 31.823 0.084 0.000 1.040 60 V HN -0.061 nan 8.190 nan 0.000 0.428 61 I N 3.955 124.592 120.570 0.112 0.000 2.436 61 I HA 0.542 4.712 4.170 -0.000 0.000 0.289 61 I C -0.948 175.233 176.117 0.108 0.000 1.010 61 I CA -0.483 60.898 61.300 0.135 0.000 1.098 61 I CB 1.995 40.094 38.000 0.164 0.000 1.266 61 I HN 0.429 nan 8.210 nan 0.000 0.434 62 I N 5.661 126.284 120.570 0.088 0.000 2.362 62 I HA 0.605 4.775 4.170 -0.000 0.000 0.289 62 I C -0.017 176.126 176.117 0.044 0.000 0.994 62 I CA -0.391 60.942 61.300 0.055 0.000 1.158 62 I CB 1.708 39.712 38.000 0.007 0.000 1.315 62 I HN 0.592 nan 8.210 nan 0.000 0.451 63 A N 4.736 127.582 122.820 0.043 0.000 2.343 63 A HA 0.843 5.163 4.320 -0.000 0.000 0.308 63 A C -0.210 177.391 177.584 0.028 0.000 1.092 63 A CA -0.529 51.522 52.037 0.024 0.000 0.751 63 A CB 1.421 20.433 19.000 0.021 0.000 1.203 63 A HN 0.792 nan 8.150 nan 0.000 0.452 64 G N 0.348 109.160 108.800 0.019 0.000 2.416 64 G HA2 0.838 4.797 3.960 -0.000 0.000 0.329 64 G HA3 0.838 4.797 3.960 -0.000 0.000 0.329 64 G C -0.437 174.472 174.900 0.014 0.000 1.173 64 G CA 0.030 45.143 45.100 0.022 0.000 0.929 64 G HN 1.855 nan 8.290 nan 0.000 0.475 65 A N 0.227 123.056 122.820 0.015 0.000 2.608 65 A HA 0.943 5.263 4.320 -0.000 0.000 0.292 65 A C -0.233 177.357 177.584 0.011 0.000 1.066 65 A CA -0.065 51.975 52.037 0.006 0.000 0.676 65 A CB 1.409 20.404 19.000 -0.009 0.000 1.277 65 A HN 1.817 nan 8.150 nan 0.000 0.413 66 G N -1.098 107.706 108.800 0.007 0.000 2.569 66 G HA2 0.833 4.793 3.960 -0.000 0.000 0.300 66 G HA3 0.833 4.793 3.960 -0.000 0.000 0.300 66 G C 0.556 175.456 174.900 -0.001 0.000 1.269 66 G CA 0.280 45.384 45.100 0.007 0.000 0.959 66 G HN 2.484 nan 8.290 nan 0.000 0.478 67 G N -0.085 108.714 108.800 -0.002 0.000 2.514 67 G HA2 0.242 4.202 3.960 -0.000 0.000 0.265 67 G HA3 0.242 4.202 3.960 -0.000 0.000 0.265 67 G C 0.869 175.758 174.900 -0.018 0.000 1.150 67 G CA 0.486 45.579 45.100 -0.011 0.000 0.959 67 G HN 2.165 nan 8.290 nan 0.000 0.556 68 A N 0.732 123.517 122.820 -0.058 0.000 2.897 68 A HA 0.651 4.971 4.320 -0.000 0.000 0.287 68 A C 0.890 178.325 177.584 -0.248 0.000 1.748 68 A CA 1.547 53.507 52.037 -0.128 0.000 1.397 68 A CB -1.020 17.848 19.000 -0.221 0.000 1.049 68 A HN 2.356 nan 8.150 nan 0.000 0.592 69 A N 2.239 125.040 122.820 -0.031 0.000 2.391 69 A HA 0.495 4.815 4.320 -0.000 0.000 0.316 69 A C 0.477 178.163 177.584 0.171 0.000 1.381 69 A CA -0.356 51.691 52.037 0.017 0.000 0.998 69 A CB -0.400 18.622 19.000 0.037 0.000 1.147 69 A HN 0.915 nan 8.150 nan 0.000 0.545 70 H N 2.073 121.161 119.070 0.032 0.000 2.750 70 H HA 0.026 4.582 4.556 -0.000 0.000 0.263 70 H C 1.675 176.985 175.328 -0.031 0.000 0.964 70 H CA 0.110 56.169 56.048 0.018 0.000 1.205 70 H CB 0.465 30.271 29.762 0.074 0.000 1.454 70 H HN 0.629 nan 8.280 nan 0.000 0.503 71 L N 2.540 123.786 121.223 0.039 0.000 1.989 71 L HA -0.073 4.267 4.340 -0.000 0.000 0.211 71 L C -0.933 175.956 176.870 0.030 0.000 1.071 71 L CA 1.876 56.716 54.840 -0.000 0.000 0.749 71 L CB -0.851 41.182 42.059 -0.043 0.000 0.890 71 L HN 0.077 nan 8.230 nan 0.000 0.431 72 P HA -0.036 nan 4.420 nan 0.000 0.216 72 P C 0.824 178.147 177.300 0.038 0.000 1.153 72 P CA 1.339 64.463 63.100 0.040 0.000 0.848 72 P CB -0.430 31.295 31.700 0.043 0.000 0.787 76 A N 0.665 123.488 122.820 0.005 0.000 1.940 76 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 76 A C 2.144 179.710 177.584 -0.030 0.000 1.176 76 A CA 2.643 54.679 52.037 -0.002 0.000 0.631 76 A CB -0.577 18.427 19.000 0.007 0.000 0.814 76 A HN 1.033 nan 8.150 nan 0.000 0.446 77 A N -1.516 121.276 122.820 -0.047 0.000 2.070 77 A HA -0.051 4.269 4.320 -0.000 0.000 0.220 77 A C 1.837 179.344 177.584 -0.128 0.000 1.159 77 A CA 1.580 53.573 52.037 -0.073 0.000 0.656 77 A CB -0.093 18.868 19.000 -0.065 0.000 0.800 77 A HN 0.263 nan 8.150 nan 0.000 0.453 78 K N -0.981 119.319 120.400 -0.166 0.000 2.413 78 K HA 0.161 4.481 4.320 -0.000 0.000 0.204 78 K C -0.140 176.384 176.600 -0.127 0.000 1.041 78 K CA 0.318 56.466 56.287 -0.231 0.000 1.082 78 K CB 0.593 32.838 32.500 -0.425 0.000 0.871 78 K HN 0.342 nan 8.250 nan 0.000 0.535 79 T N -0.437 114.075 114.554 -0.070 0.000 2.900 79 T HA 0.185 4.535 4.350 -0.000 0.000 0.303 79 T C 0.778 175.464 174.700 -0.022 0.000 1.142 79 T CA -0.339 61.739 62.100 -0.037 0.000 1.007 79 T CB 1.596 70.457 68.868 -0.012 0.000 1.156 79 T HN 0.157 nan 8.240 nan 0.000 0.490 80 T N 1.631 116.176 114.554 -0.015 0.000 3.100 80 T HA 0.327 4.677 4.350 -0.000 0.000 0.253 80 T C 0.956 175.661 174.700 0.008 0.000 1.118 80 T CA 0.006 62.103 62.100 -0.006 0.000 1.058 80 T CB -0.417 68.447 68.868 -0.007 0.000 0.953 80 T HN 0.436 nan 8.240 nan 0.000 0.515 81 L N 2.692 123.923 121.223 0.013 0.000 2.439 81 L HA 0.331 4.671 4.340 -0.000 0.000 0.269 81 L C -1.935 174.963 176.870 0.046 0.000 1.179 81 L CA -2.258 52.599 54.840 0.029 0.000 0.828 81 L CB -0.018 42.061 42.059 0.033 0.000 1.106 81 L HN 0.024 nan 8.230 nan 0.000 0.467 82 P HA 0.057 nan 4.420 nan 0.000 0.267 82 P C -0.830 176.530 177.300 0.101 0.000 1.205 82 P CA -0.017 63.136 63.100 0.089 0.000 0.765 82 P CB 0.787 32.562 31.700 0.124 0.000 0.828 83 V N 4.975 124.944 119.914 0.093 0.000 2.459 83 V HA 0.340 4.460 4.120 -0.000 0.000 0.295 83 V C 0.422 176.583 176.094 0.112 0.000 1.029 83 V CA -0.698 61.658 62.300 0.094 0.000 0.874 83 V CB 1.572 33.435 31.823 0.067 0.000 0.985 83 V HN 0.340 nan 8.190 nan 0.000 0.438 84 L N 4.154 125.463 121.223 0.143 0.000 2.307 84 L HA 0.751 5.091 4.340 -0.000 0.000 0.284 84 L C 0.659 177.626 176.870 0.161 0.000 1.023 84 L CA -0.395 54.573 54.840 0.213 0.000 0.810 84 L CB 1.579 43.780 42.059 0.237 0.000 1.231 84 L HN 0.757 nan 8.230 nan 0.000 0.423 85 G N 2.501 111.405 108.800 0.173 0.000 2.368 85 G HA2 0.539 4.499 3.960 -0.000 0.000 0.320 85 G HA3 0.539 4.499 3.960 -0.000 0.000 0.320 85 G C -0.737 174.261 174.900 0.163 0.000 1.158 85 G CA -0.306 44.864 45.100 0.117 0.000 0.912 85 G HN 0.307 nan 8.290 nan 0.000 0.456 86 V N 4.860 124.836 119.914 0.103 0.000 2.328 86 V HA 0.298 4.418 4.120 -0.000 0.000 0.278 86 V C -2.112 174.013 176.094 0.052 0.000 1.021 86 V CA -1.742 60.608 62.300 0.084 0.000 0.838 86 V CB 1.747 33.590 31.823 0.034 0.000 0.999 86 V HN 0.582 nan 8.190 nan 0.000 0.447 87 P HA 0.207 nan 4.420 nan 0.000 0.276 87 P C -0.352 176.960 177.300 0.021 0.000 1.253 87 P CA 0.004 63.122 63.100 0.030 0.000 0.766 87 P CB 0.849 32.563 31.700 0.024 0.000 0.845 88 V N 4.540 124.464 119.914 0.017 0.000 2.607 88 V HA 0.158 4.277 4.120 -0.000 0.000 0.289 88 V C 0.950 177.050 176.094 0.009 0.000 1.053 88 V CA -0.551 61.755 62.300 0.011 0.000 0.996 88 V CB 0.897 32.728 31.823 0.013 0.000 0.995 88 V HN 0.465 nan 8.190 nan 0.000 0.476 89 K N 3.507 123.910 120.400 0.005 0.000 2.378 89 K HA 0.164 4.484 4.320 -0.000 0.000 0.288 89 K C 0.424 177.027 176.600 0.005 0.000 1.057 89 K CA -0.149 56.141 56.287 0.005 0.000 0.971 89 K CB 0.318 32.819 32.500 0.002 0.000 0.975 89 K HN 0.910 nan 8.250 nan 0.000 0.475 90 S N 2.219 117.923 115.700 0.006 0.000 2.601 90 S HA 0.052 4.522 4.470 -0.000 0.000 0.271 90 S C 1.204 175.806 174.600 0.004 0.000 1.305 90 S CA -0.377 57.826 58.200 0.005 0.000 1.022 90 S CB 1.683 64.885 63.200 0.004 0.000 0.940 90 S HN 0.682 nan 8.310 nan 0.000 0.525 91 S N 1.064 116.766 115.700 0.004 0.000 2.387 91 S HA -0.141 4.329 4.470 -0.000 0.000 0.226 91 S C 1.888 176.489 174.600 0.002 0.000 1.026 91 S CA 1.135 59.337 58.200 0.003 0.000 0.972 91 S CB -1.466 61.737 63.200 0.004 0.000 0.814 91 S HN 0.989 nan 8.310 nan 0.000 0.477 92 T N 0.233 114.788 114.554 0.002 0.000 2.852 92 T HA 0.246 4.596 4.350 -0.000 0.000 0.256 92 T C 1.416 176.117 174.700 0.002 0.000 1.038 92 T CA 0.485 62.586 62.100 0.001 0.000 1.141 92 T CB -0.524 68.344 68.868 -0.000 0.000 0.869 92 T HN 0.373 nan 8.240 nan 0.000 0.439 93 L N 1.085 122.310 121.223 0.002 0.000 2.910 93 L HA 0.393 4.733 4.340 -0.000 0.000 0.252 93 L C 0.016 176.888 176.870 0.003 0.000 1.195 93 L CA -0.326 54.516 54.840 0.003 0.000 1.003 93 L CB -0.242 41.819 42.059 0.003 0.000 1.328 93 L HN 0.192 nan 8.230 nan 0.000 0.540 94 N N 1.071 119.773 118.700 0.003 0.000 2.714 94 N HA -0.229 4.511 4.740 -0.000 0.000 0.250 94 N C 1.146 176.659 175.510 0.005 0.000 1.117 94 N CA 1.171 54.224 53.050 0.004 0.000 0.719 94 N CB -1.315 37.174 38.487 0.003 0.000 1.081 94 N HN 0.649 nan 8.380 nan 0.000 0.557 95 G N -0.964 107.839 108.800 0.005 0.000 2.179 95 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.260 95 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.260 95 G C 0.822 175.726 174.900 0.007 0.000 0.977 95 G CA 0.868 45.972 45.100 0.007 0.000 0.641 95 G HN 0.519 nan 8.290 nan 0.000 0.533 96 Q N 0.258 120.062 119.800 0.006 0.000 2.096 96 Q HA -0.074 4.265 4.340 -0.000 0.000 0.204 96 Q C 2.439 178.444 176.000 0.009 0.000 0.982 96 Q CA 2.130 57.936 55.803 0.006 0.000 0.850 96 Q CB -0.179 28.562 28.738 0.005 0.000 0.901 96 Q HN 0.778 nan 8.270 nan 0.000 0.422 97 D N -0.279 120.127 120.400 0.010 0.000 2.097 97 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 97 D C 1.741 178.054 176.300 0.021 0.000 0.989 97 D CA 1.749 55.758 54.000 0.015 0.000 0.827 97 D CB -0.661 40.146 40.800 0.012 0.000 0.966 97 D HN 0.023 nan 8.370 nan 0.000 0.456 98 S N 0.478 116.188 115.700 0.017 0.000 2.359 98 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 98 S C 1.871 176.484 174.600 0.023 0.000 1.035 98 S CA 1.076 59.289 58.200 0.021 0.000 1.018 98 S CB -0.584 62.626 63.200 0.016 0.000 0.876 98 S HN 0.290 nan 8.310 nan 0.000 0.448 99 L N 1.891 123.122 121.223 0.015 0.000 1.994 99 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 99 L C 2.031 178.905 176.870 0.007 0.000 1.071 99 L CA 1.669 56.513 54.840 0.007 0.000 0.745 99 L CB -0.730 41.329 42.059 0.000 0.000 0.892 99 L HN 0.282 nan 8.230 nan 0.000 0.431 100 L N -1.182 120.048 121.223 0.012 0.000 2.093 100 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 100 L C 2.422 179.308 176.870 0.027 0.000 1.085 100 L CA 1.209 56.056 54.840 0.012 0.000 0.755 100 L CB -0.587 41.481 42.059 0.014 0.000 0.904 100 L HN 0.244 nan 8.230 nan 0.000 0.435 101 S N -0.264 115.465 115.700 0.047 0.000 2.447 101 S HA -0.031 4.439 4.470 -0.000 0.000 0.233 101 S C 1.838 176.485 174.600 0.079 0.000 1.006 101 S CA 0.986 59.238 58.200 0.087 0.000 0.957 101 S CB -0.017 63.258 63.200 0.126 0.000 0.773 101 S HN 0.302 nan 8.310 nan 0.000 0.507 102 I N -0.686 119.912 120.570 0.046 0.000 2.685 102 I HA 0.047 4.217 4.170 -0.000 0.000 0.251 102 I C 2.142 178.259 176.117 -0.000 0.000 1.102 102 I CA 0.433 61.751 61.300 0.030 0.000 1.442 102 I CB -0.174 37.840 38.000 0.024 0.000 1.194 102 I HN 0.106 nan 8.210 nan 0.000 0.448 103 V N 0.636 120.540 119.914 -0.017 0.000 2.591 103 V HA -0.070 4.050 4.120 -0.000 0.000 0.249 103 V C 1.385 177.458 176.094 -0.035 0.000 1.053 103 V CA 1.144 63.417 62.300 -0.044 0.000 1.068 103 V CB -0.204 31.583 31.823 -0.060 0.000 0.689 103 V HN 0.296 nan 8.190 nan 0.000 0.462 107 A N 0.228 123.041 122.820 -0.013 0.000 2.567 107 A HA 0.462 4.782 4.320 -0.000 0.000 0.240 107 A C 1.249 178.827 177.584 -0.011 0.000 1.053 107 A CA 1.733 53.763 52.037 -0.012 0.000 0.755 107 A CB -0.840 18.154 19.000 -0.010 0.000 0.978 107 A HN 1.427 nan 8.150 nan 0.000 0.507 108 G N 1.223 110.017 108.800 -0.010 0.000 3.033 108 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.196 108 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.196 108 G C -0.127 174.767 174.900 -0.010 0.000 1.078 108 G CA 0.054 45.148 45.100 -0.009 0.000 0.805 108 G HN 0.836 nan 8.290 nan 0.000 0.472 109 I N 3.326 123.889 120.570 -0.011 0.000 2.493 109 I HA 0.414 4.584 4.170 -0.000 0.000 0.279 109 I C -2.373 173.737 176.117 -0.011 0.000 1.045 109 I CA -2.149 59.144 61.300 -0.011 0.000 1.106 109 I CB 0.954 38.946 38.000 -0.014 0.000 1.216 109 I HN 0.046 nan 8.210 nan 0.000 0.459 110 P HA 0.527 nan 4.420 nan 0.000 0.284 110 P C -0.745 176.547 177.300 -0.013 0.000 1.258 110 P CA -0.518 62.573 63.100 -0.015 0.000 0.824 110 P CB 2.055 33.747 31.700 -0.013 0.000 1.038 111 V N 1.192 121.089 119.914 -0.028 0.000 2.483 111 V HA 0.532 4.652 4.120 -0.000 0.000 0.297 111 V C 0.119 176.162 176.094 -0.085 0.000 1.027 111 V CA -1.006 61.278 62.300 -0.027 0.000 0.855 111 V CB 1.527 33.343 31.823 -0.012 0.000 0.995 111 V HN 0.786 nan 8.190 nan 0.000 0.424 112 A N 3.781 126.539 122.820 -0.104 0.000 2.395 112 A HA 0.616 4.936 4.320 -0.000 0.000 0.286 112 A C 0.453 177.804 177.584 -0.388 0.000 1.193 112 A CA 0.029 51.889 52.037 -0.295 0.000 0.852 112 A CB -0.170 18.642 19.000 -0.313 0.000 1.118 112 A HN 0.773 nan 8.150 nan 0.000 0.524 113 T N 2.900 117.141 114.554 -0.523 0.000 2.859 113 T HA 0.656 5.006 4.350 -0.000 0.000 0.281 113 T C -0.491 173.760 174.700 -0.748 0.000 1.005 113 T CA 0.049 61.901 62.100 -0.414 0.000 1.025 113 T CB 0.613 69.357 68.868 -0.207 0.000 0.977 113 T HN 0.376 nan 8.240 nan 0.000 0.458 114 F N 0.626 120.513 119.950 -0.106 0.000 2.631 114 F HA 0.705 5.232 4.527 -0.000 0.000 0.350 114 F C 0.904 176.671 175.800 -0.056 0.000 1.080 114 F CA -1.494 56.452 58.000 -0.091 0.000 1.026 114 F CB 0.589 39.533 39.000 -0.093 0.000 1.347 114 F HN 0.635 nan 8.300 nan 0.000 0.501 115 A N 0.792 123.707 122.820 0.159 0.000 2.547 115 A HA 0.205 4.525 4.320 -0.000 0.000 0.233 115 A C -0.029 177.591 177.584 0.060 0.000 1.067 115 A CA -0.193 51.889 52.037 0.076 0.000 0.763 115 A CB -0.490 18.550 19.000 0.066 0.000 1.007 115 A HN 0.594 nan 8.150 nan 0.000 0.506 116 I N 1.800 122.390 120.570 0.032 0.000 2.683 116 I HA 0.365 4.535 4.170 -0.000 0.000 0.286 116 I C 1.252 177.379 176.117 0.017 0.000 1.175 116 I CA 1.738 63.052 61.300 0.023 0.000 1.429 116 I CB -0.350 37.658 38.000 0.013 0.000 1.371 116 I HN 1.191 nan 8.210 nan 0.000 0.569 120 G N 0.539 109.354 108.800 0.025 0.000 2.408 120 G HA2 0.155 4.115 3.960 -0.000 0.000 0.217 120 G HA3 0.155 4.115 3.960 -0.000 0.000 0.217 120 G C 1.663 176.525 174.900 -0.063 0.000 1.150 120 G CA 1.837 46.970 45.100 0.055 0.000 0.776 120 G HN 1.245 nan 8.290 nan 0.000 0.542 121 A N 1.059 123.836 122.820 -0.071 0.000 1.883 121 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 121 A C 2.309 179.790 177.584 -0.172 0.000 1.186 121 A CA 2.067 54.031 52.037 -0.121 0.000 0.624 121 A CB -0.412 18.521 19.000 -0.111 0.000 0.822 121 A HN 0.376 nan 8.150 nan 0.000 0.444 122 K N -0.511 119.806 120.400 -0.139 0.000 2.026 122 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 122 K C 1.828 178.309 176.600 -0.198 0.000 1.048 122 K CA 1.489 57.689 56.287 -0.145 0.000 0.929 122 K CB -0.246 32.213 32.500 -0.069 0.000 0.713 122 K HN 0.364 nan 8.250 nan 0.000 0.439 123 N N 0.758 119.343 118.700 -0.190 0.000 2.244 123 N HA -0.095 4.645 4.740 -0.000 0.000 0.183 123 N C 1.623 176.771 175.510 -0.604 0.000 1.016 123 N CA 1.161 54.059 53.050 -0.253 0.000 0.866 123 N CB -0.282 38.162 38.487 -0.072 0.000 0.980 123 N HN 0.196 nan 8.380 nan 0.000 0.430 124 A N 0.962 123.303 122.820 -0.799 0.000 1.883 124 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 124 A C 2.347 179.681 177.584 -0.418 0.000 1.186 124 A CA 2.065 53.560 52.037 -0.903 0.000 0.624 124 A CB -0.916 17.762 19.000 -0.536 0.000 0.822 124 A HN 0.311 nan 8.150 nan 0.000 0.444 125 A N -0.503 122.131 122.820 -0.311 0.000 1.933 125 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 125 A C 2.163 179.610 177.584 -0.228 0.000 1.175 125 A CA 1.505 53.399 52.037 -0.238 0.000 0.628 125 A CB -0.549 18.300 19.000 -0.252 0.000 0.814 125 A HN 0.482 nan 8.150 nan 0.000 0.444 126 L N -2.446 118.622 121.223 -0.258 0.000 2.109 126 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 126 L C 2.425 179.229 176.870 -0.109 0.000 1.086 126 L CA 1.229 55.928 54.840 -0.236 0.000 0.760 126 L CB -0.438 41.477 42.059 -0.239 0.000 0.910 126 L HN 0.497 nan 8.230 nan 0.000 0.437 127 F N 0.728 120.548 119.950 -0.215 0.000 2.146 127 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 127 F C 2.478 178.240 175.800 -0.063 0.000 1.096 127 F CA 1.172 59.118 58.000 -0.089 0.000 1.275 127 F CB -0.109 38.874 39.000 -0.027 0.000 1.008 127 F HN -0.007 nan 8.300 nan 0.000 0.480 128 A N 0.475 123.316 122.820 0.035 0.000 1.908 128 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 128 A C 2.396 179.927 177.584 -0.087 0.000 1.181 128 A CA 1.907 53.935 52.037 -0.016 0.000 0.627 128 A CB -1.579 17.419 19.000 -0.004 0.000 0.818 128 A HN 0.494 nan 8.150 nan 0.000 0.445 129 A N 0.316 123.070 122.820 -0.110 0.000 1.908 129 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 129 A C 2.540 180.049 177.584 -0.126 0.000 1.181 129 A CA 2.570 54.541 52.037 -0.110 0.000 0.627 129 A CB -1.074 17.846 19.000 -0.134 0.000 0.818 129 A HN 1.115 nan 8.150 nan 0.000 0.445 130 S N -0.103 115.485 115.700 -0.187 0.000 2.399 130 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 130 S C 1.853 176.305 174.600 -0.247 0.000 1.022 130 S CA 1.360 59.428 58.200 -0.220 0.000 0.983 130 S CB -0.731 62.298 63.200 -0.285 0.000 0.803 130 S HN 0.481 nan 8.310 nan 0.000 0.480 131 I N 1.096 121.490 120.570 -0.293 0.000 2.202 131 I HA -0.092 4.078 4.170 -0.000 0.000 0.242 131 I C 2.268 178.344 176.117 -0.069 0.000 1.091 131 I CA 1.242 62.427 61.300 -0.191 0.000 1.368 131 I CB -0.282 37.633 38.000 -0.141 0.000 1.058 131 I HN 0.281 nan 8.210 nan 0.000 0.410 132 L N 0.442 121.634 121.223 -0.051 0.000 2.418 132 L HA -0.116 4.224 4.340 -0.000 0.000 0.218 132 L C 2.629 179.503 176.870 0.006 0.000 1.125 132 L CA 0.476 55.311 54.840 -0.008 0.000 0.835 132 L CB -0.479 41.574 42.059 -0.011 0.000 0.953 132 L HN 0.386 nan 8.230 nan 0.000 0.454 133 Q N -0.429 119.368 119.800 -0.005 0.000 2.226 133 Q HA -0.292 4.048 4.340 -0.000 0.000 0.204 133 Q C 2.003 178.027 176.000 0.040 0.000 0.975 133 Q CA 1.652 57.459 55.803 0.006 0.000 0.866 133 Q CB -0.626 28.107 28.738 -0.008 0.000 0.915 133 Q HN 0.575 nan 8.270 nan 0.000 0.440 134 H N 0.894 119.938 119.070 -0.044 0.000 2.489 134 H HA -0.081 4.475 4.556 -0.000 0.000 0.293 134 H C 0.973 176.287 175.328 -0.024 0.000 1.066 134 H CA 1.710 57.738 56.048 -0.034 0.000 1.305 134 H CB 0.478 30.217 29.762 -0.038 0.000 1.386 134 H HN 0.614 nan 8.280 nan 0.000 0.551 135 T N -3.039 111.482 114.554 -0.054 0.000 3.040 135 T HA 0.105 4.455 4.350 -0.000 0.000 0.266 135 T C -0.274 174.393 174.700 -0.055 0.000 1.005 135 T CA -0.341 61.704 62.100 -0.092 0.000 0.906 135 T CB 0.606 69.453 68.868 -0.034 0.000 1.082 135 T HN 0.106 nan 8.240 nan 0.000 0.531 136 D N 0.244 120.622 120.400 -0.036 0.000 2.763 136 D HA 0.341 4.981 4.640 -0.000 0.000 0.235 136 D C 0.739 177.027 176.300 -0.019 0.000 1.334 136 D CA -0.810 53.176 54.000 -0.024 0.000 0.950 136 D CB 1.110 41.903 40.800 -0.012 0.000 1.433 136 D HN -0.134 nan 8.370 nan 0.000 0.580 137 I N 2.857 123.415 120.570 -0.020 0.000 2.493 137 I HA -0.160 4.010 4.170 -0.000 0.000 0.254 137 I C 1.473 177.587 176.117 -0.004 0.000 1.160 137 I CA 0.732 62.024 61.300 -0.013 0.000 1.445 137 I CB -0.549 37.443 38.000 -0.014 0.000 1.086 137 I HN 0.453 nan 8.210 nan 0.000 0.433 138 N N 0.736 119.435 118.700 -0.003 0.000 2.270 138 N HA -0.053 4.687 4.740 -0.000 0.000 0.181 138 N C 1.950 177.463 175.510 0.005 0.000 1.016 138 N CA 1.035 54.087 53.050 0.003 0.000 0.870 138 N CB -0.037 38.453 38.487 0.004 0.000 0.979 138 N HN 0.352 nan 8.380 nan 0.000 0.431 139 I N 1.031 121.601 120.570 0.000 0.000 2.286 139 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 139 I C 2.329 178.443 176.117 -0.005 0.000 1.104 139 I CA 0.700 61.998 61.300 -0.004 0.000 1.397 139 I CB -0.303 37.691 38.000 -0.009 0.000 1.072 139 I HN 0.023 nan 8.210 nan 0.000 0.417 140 A N 0.892 123.710 122.820 -0.003 0.000 1.892 140 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 140 A C 2.356 179.947 177.584 0.012 0.000 1.188 140 A CA 2.228 54.266 52.037 0.002 0.000 0.631 140 A CB -0.615 18.386 19.000 0.003 0.000 0.822 140 A HN 0.328 nan 8.150 nan 0.000 0.447 141 K N -0.634 119.773 120.400 0.013 0.000 2.057 141 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 141 K C 2.206 178.826 176.600 0.033 0.000 1.049 141 K CA 1.224 57.523 56.287 0.021 0.000 0.931 141 K CB -0.334 32.175 32.500 0.016 0.000 0.714 141 K HN 0.406 nan 8.250 nan 0.000 0.440 142 A N 0.952 123.790 122.820 0.030 0.000 1.902 142 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 142 A C 2.024 179.650 177.584 0.071 0.000 1.181 142 A CA 1.442 53.507 52.037 0.047 0.000 0.623 142 A CB -0.637 18.381 19.000 0.028 0.000 0.818 142 A HN 0.366 nan 8.150 nan 0.000 0.443 143 L N -0.318 120.925 121.223 0.035 0.000 2.056 143 L HA 0.014 4.354 4.340 -0.000 0.000 0.207 143 L C 2.646 179.573 176.870 0.096 0.000 1.078 143 L CA 2.155 57.016 54.840 0.035 0.000 0.749 143 L CB -0.913 41.133 42.059 -0.021 0.000 0.901 143 L HN 0.333 nan 8.230 nan 0.000 0.433 144 A N -0.800 122.059 122.820 0.066 0.000 1.933 144 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 144 A C 2.251 179.882 177.584 0.079 0.000 1.175 144 A CA 1.710 53.786 52.037 0.066 0.000 0.628 144 A CB -0.674 18.350 19.000 0.041 0.000 0.814 144 A HN 0.529 nan 8.150 nan 0.000 0.444 145 E N -0.740 119.509 120.200 0.082 0.000 2.072 145 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 145 E C 1.611 178.266 176.600 0.092 0.000 0.985 145 E CA 1.296 57.739 56.400 0.071 0.000 0.801 145 E CB -0.502 29.235 29.700 0.062 0.000 0.750 145 E HN 0.552 nan 8.360 nan 0.000 0.452 146 F N 0.893 120.836 119.950 -0.011 0.000 2.102 146 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 146 F C 2.270 178.063 175.800 -0.011 0.000 1.105 146 F CA 1.776 59.765 58.000 -0.019 0.000 1.239 146 F CB -0.113 38.872 39.000 -0.025 0.000 0.991 146 F HN -0.070 nan 8.300 nan 0.000 0.474 147 R N 0.037 120.689 120.500 0.254 0.000 2.070 147 R HA -0.146 4.194 4.340 -0.000 0.000 0.233 147 R C 2.512 178.833 176.300 0.036 0.000 1.137 147 R CA 1.406 57.595 56.100 0.148 0.000 0.945 147 R CB -0.952 29.433 30.300 0.141 0.000 0.845 147 R HN 0.391 nan 8.270 nan 0.000 0.430 148 A N 1.052 123.891 122.820 0.033 0.000 1.948 148 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 148 A C 1.910 179.482 177.584 -0.021 0.000 1.177 148 A CA 1.733 53.776 52.037 0.011 0.000 0.636 148 A CB -0.420 18.590 19.000 0.017 0.000 0.815 148 A HN 0.379 nan 8.150 nan 0.000 0.449 149 E N -0.493 119.661 120.200 -0.077 0.000 2.047 149 E HA -0.244 4.106 4.350 -0.000 0.000 0.191 149 E C 2.389 178.916 176.600 -0.123 0.000 0.987 149 E CA 1.379 57.705 56.400 -0.124 0.000 0.799 149 E CB -0.225 29.340 29.700 -0.227 0.000 0.752 149 E HN 0.938 nan 8.360 nan 0.000 0.449 150 Q N 0.285 119.965 119.800 -0.201 0.000 2.167 150 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 150 Q C 1.806 177.827 176.000 0.035 0.000 0.970 150 Q CA 1.713 57.444 55.803 -0.119 0.000 0.855 150 Q CB -0.265 28.363 28.738 -0.184 0.000 0.911 150 Q HN 0.048 nan 8.270 nan 0.000 0.438 151 T N 0.983 115.550 114.554 0.021 0.000 2.701 151 T HA -0.129 4.221 4.350 -0.000 0.000 0.263 151 T C 1.755 176.483 174.700 0.047 0.000 1.040 151 T CA 1.421 63.544 62.100 0.038 0.000 1.147 151 T CB -0.215 68.670 68.868 0.029 0.000 0.865 151 T HN 0.361 nan 8.240 nan 0.000 0.426 152 R N -0.073 120.455 120.500 0.046 0.000 2.096 152 R HA -0.119 4.220 4.340 -0.000 0.000 0.240 152 R C 2.165 178.519 176.300 0.090 0.000 1.139 152 R CA 1.496 57.627 56.100 0.051 0.000 0.952 152 R CB -0.561 29.764 30.300 0.043 0.000 0.854 152 R HN 0.323 nan 8.270 nan 0.000 0.436 153 F N 0.337 120.253 119.950 -0.057 0.000 2.154 153 F HA -0.221 4.306 4.527 -0.000 0.000 0.301 153 F C 1.853 177.629 175.800 -0.039 0.000 1.087 153 F CA 1.510 59.478 58.000 -0.055 0.000 1.274 153 F CB -0.168 38.786 39.000 -0.077 0.000 1.009 153 F HN -0.141 nan 8.300 nan 0.000 0.485 154 V N -0.165 119.747 119.914 -0.002 0.000 2.446 154 V HA -0.210 3.910 4.120 -0.000 0.000 0.244 154 V C 2.367 178.412 176.094 -0.082 0.000 1.039 154 V CA 1.383 63.631 62.300 -0.086 0.000 1.045 154 V CB -0.517 31.300 31.823 -0.009 0.000 0.681 154 V HN 0.279 nan 8.190 nan 0.000 0.459 155 L N -0.168 121.032 121.223 -0.038 0.000 2.141 155 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 155 L C 2.364 179.203 176.870 -0.051 0.000 1.094 155 L CA 1.557 56.377 54.840 -0.034 0.000 0.763 155 L CB -0.496 41.556 42.059 -0.012 0.000 0.908 155 L HN 0.380 nan 8.230 nan 0.000 0.437 156 E N -0.266 119.896 120.200 -0.064 0.000 2.435 156 E HA -0.007 4.343 4.350 -0.000 0.000 0.195 156 E C 0.233 176.765 176.600 -0.114 0.000 1.029 156 E CA 0.176 56.534 56.400 -0.070 0.000 0.865 156 E CB 0.204 29.876 29.700 -0.046 0.000 0.833 156 E HN 0.441 nan 8.360 nan 0.000 0.510 157 N N 1.161 119.758 118.700 -0.171 0.000 2.757 157 N HA 0.096 4.836 4.740 -0.000 0.000 0.296 157 N C -2.089 173.331 175.510 -0.150 0.000 1.874 157 N CA -0.611 52.319 53.050 -0.200 0.000 0.885 157 N CB 1.264 39.530 38.487 -0.368 0.000 1.242 157 N HN 0.120 nan 8.380 nan 0.000 0.488 158 P HA 0.002 nan 4.420 nan 0.000 0.227 158 P C 0.028 177.290 177.300 -0.063 0.000 1.161 158 P CA 0.776 63.833 63.100 -0.072 0.000 0.788 158 P CB 0.415 32.084 31.700 -0.051 0.000 0.822 159 D N 1.143 121.505 120.400 -0.063 0.000 2.359 159 D HA 0.146 4.786 4.640 -0.000 0.000 0.230 159 D C -1.018 175.249 176.300 -0.056 0.000 1.118 159 D CA -1.959 52.011 54.000 -0.050 0.000 0.844 159 D CB 0.937 41.712 40.800 -0.042 0.000 1.059 159 D HN -0.024 nan 8.370 nan 0.000 0.493 160 P HA 0.006 nan 4.420 nan 0.000 0.229 160 P C 0.416 177.695 177.300 -0.034 0.000 1.160 160 P CA 0.185 63.259 63.100 -0.044 0.000 0.777 160 P CB 0.418 32.097 31.700 -0.034 0.000 0.814 161 R N 0.000 120.482 120.500 -0.029 0.000 2.786 161 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 161 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 161 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 161 R HN 0.000 nan 8.270 nan 0.000 0.535