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 3e3i_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMKE EXXXXXXXXX XXXTPHYLWI ACSDSRVPAE DATA SEQUENCE KLTNLEPGEL FVHRNVANQV IHTDFNCLSV VQYAVDVLKI EHIIICGHTN DATA SEQUENCE CGGIHAAMAD KDLGLINNWL LHIRDIWFKH GHLLGKLSPE KRADMLTKIN DATA SEQUENCE VAEQVYNLGR TSIVKSAWER GQKLSLHGWV YDVNDGFLVD QGVMATSRET DATA SEQUENCE LEISYRNAIA RLSILDEENI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 D N 2.141 122.552 120.400 0.019 0.000 2.423 2 D HA 0.201 4.847 4.640 0.010 0.000 0.208 2 D C 1.088 177.404 176.300 0.026 0.000 1.068 2 D CA 0.835 54.849 54.000 0.024 0.000 0.860 2 D CB 0.676 41.486 40.800 0.017 0.000 0.992 2 D HN 0.693 nan 8.370 nan 0.000 0.504 3 K N 0.292 120.700 120.400 0.014 0.000 2.288 3 K HA -0.005 4.321 4.320 0.010 0.000 0.201 3 K C 1.515 178.112 176.600 -0.004 0.000 1.048 3 K CA 0.448 56.735 56.287 0.001 0.000 0.956 3 K CB 0.329 32.822 32.500 -0.012 0.000 0.746 3 K HN 0.255 nan 8.250 nan 0.000 0.461 4 I N 1.737 122.317 120.570 0.017 0.000 2.286 4 I HA -0.189 3.987 4.170 0.010 0.000 0.245 4 I C 1.887 178.075 176.117 0.119 0.000 1.104 4 I CA 1.426 62.741 61.300 0.026 0.000 1.397 4 I CB -0.661 37.382 38.000 0.072 0.000 1.072 4 I HN 0.117 nan 8.210 nan 0.000 0.417 5 K N 0.305 120.794 120.400 0.148 0.000 2.057 5 K HA -0.251 4.075 4.320 0.010 0.000 0.207 5 K C 2.086 178.774 176.600 0.146 0.000 1.049 5 K CA 1.352 57.749 56.287 0.184 0.000 0.931 5 K CB -0.178 32.382 32.500 0.100 0.000 0.714 5 K HN 0.137 nan 8.250 nan 0.000 0.440 6 Q N 1.516 121.361 119.800 0.076 0.000 2.084 6 Q HA -0.114 4.232 4.340 0.010 0.000 0.202 6 Q C 1.894 177.918 176.000 0.040 0.000 0.978 6 Q CA 1.273 57.108 55.803 0.053 0.000 0.844 6 Q CB -0.254 28.499 28.738 0.024 0.000 0.898 6 Q HN 0.354 nan 8.270 nan 0.000 0.426 7 L N -0.841 120.373 121.223 -0.014 0.000 2.046 7 L HA -0.151 4.195 4.340 0.010 0.000 0.208 7 L C 1.782 178.600 176.870 -0.087 0.000 1.077 7 L CA 1.228 56.007 54.840 -0.101 0.000 0.747 7 L CB -0.262 41.666 42.059 -0.218 0.000 0.896 7 L HN 0.248 nan 8.230 nan 0.000 0.432 8 F N 0.135 120.104 119.950 0.032 0.000 2.134 8 F HA -0.216 4.318 4.527 0.010 0.000 0.299 8 F C 2.611 178.468 175.800 0.094 0.000 1.097 8 F CA 1.291 59.324 58.000 0.055 0.000 1.264 8 F CB -1.072 37.946 39.000 0.029 0.000 1.001 8 F HN 0.172 nan 8.300 nan 0.000 0.479 9 A N 0.287 123.260 122.820 0.255 0.000 1.883 9 A HA -0.237 4.089 4.320 0.010 0.000 0.217 9 A C 2.113 179.827 177.584 0.217 0.000 1.186 9 A CA 2.178 54.337 52.037 0.203 0.000 0.624 9 A CB -0.888 18.191 19.000 0.132 0.000 0.822 9 A HN 0.368 nan 8.150 nan 0.000 0.444 10 N N 0.212 119.002 118.700 0.149 0.000 2.142 10 N HA -0.149 4.598 4.740 0.010 0.000 0.186 10 N C 1.679 177.298 175.510 0.182 0.000 1.023 10 N CA 1.292 54.419 53.050 0.129 0.000 0.852 10 N CB -0.707 37.808 38.487 0.048 0.000 0.998 10 N HN 0.721 nan 8.380 nan 0.000 0.424 11 N N -0.211 118.590 118.700 0.168 0.000 2.104 11 N HA -0.230 4.516 4.740 0.010 0.000 0.190 11 N C 1.733 177.461 175.510 0.364 0.000 1.024 11 N CA 0.960 54.154 53.050 0.241 0.000 0.853 11 N CB -0.180 38.405 38.487 0.164 0.000 1.008 11 N HN 0.271 nan 8.380 nan 0.000 0.424 12 Y N 1.528 121.953 120.300 0.210 0.000 2.163 12 Y HA -0.136 4.420 4.550 0.010 0.000 0.288 12 Y C 3.042 179.021 175.900 0.132 0.000 1.136 12 Y CA 2.065 60.263 58.100 0.164 0.000 1.147 12 Y CB -0.836 37.701 38.460 0.128 0.000 0.987 12 Y HN 0.098 nan 8.280 nan 0.000 0.509 13 S N -0.320 115.492 115.700 0.186 0.000 2.368 13 S HA -0.285 4.191 4.470 0.010 0.000 0.225 13 S C 1.947 176.570 174.600 0.039 0.000 1.030 13 S CA 1.639 59.884 58.200 0.075 0.000 0.999 13 S CB -1.059 62.230 63.200 0.149 0.000 0.844 13 S HN 0.721 nan 8.310 nan 0.000 0.459 14 W N 2.203 123.477 121.300 -0.043 0.000 2.333 14 W HA -0.067 4.600 4.660 0.012 0.000 0.316 14 W C 2.479 178.948 176.519 -0.083 0.000 1.215 14 W CA 2.018 59.332 57.345 -0.051 0.000 1.278 14 W CB -1.001 28.441 29.460 -0.030 0.000 1.154 14 W HN 0.349 nan 8.180 nan 0.000 0.486 15 A N -0.014 122.668 122.820 -0.229 0.000 1.908 15 A HA -0.278 4.048 4.320 0.010 0.000 0.218 15 A C 1.891 179.169 177.584 -0.511 0.000 1.181 15 A CA 2.193 53.872 52.037 -0.596 0.000 0.627 15 A CB -1.057 17.839 19.000 -0.174 0.000 0.818 15 A HN 0.477 nan 8.150 nan 0.000 0.445 16 Q N -0.559 118.977 119.800 -0.439 0.000 2.046 16 Q HA -0.131 4.215 4.340 0.010 0.000 0.200 16 Q C 2.238 178.063 176.000 -0.292 0.000 0.975 16 Q CA 2.024 57.590 55.803 -0.394 0.000 0.836 16 Q CB -0.284 28.156 28.738 -0.497 0.000 0.896 16 Q HN 0.681 nan 8.270 nan 0.000 0.428 17 R N -0.939 119.401 120.500 -0.266 0.000 2.091 17 R HA -0.141 4.205 4.340 0.010 0.000 0.238 17 R C 1.911 178.061 176.300 -0.250 0.000 1.136 17 R CA 1.689 57.668 56.100 -0.201 0.000 0.959 17 R CB -0.106 30.114 30.300 -0.133 0.000 0.856 17 R HN 0.250 nan 8.270 nan 0.000 0.437 18 M N 0.741 120.093 119.600 -0.414 0.000 2.086 18 M HA -0.168 4.318 4.480 0.010 0.000 0.261 18 M C 2.212 178.340 176.300 -0.285 0.000 1.067 18 M CA 1.670 56.722 55.300 -0.414 0.000 1.116 18 M CB -0.826 31.342 32.600 -0.720 0.000 1.348 18 M HN 0.164 nan 8.290 nan 0.000 0.407 19 K N 0.406 120.633 120.400 -0.289 0.000 2.148 19 K HA -0.151 4.175 4.320 0.010 0.000 0.204 19 K C 1.738 178.252 176.600 -0.143 0.000 1.050 19 K CA 1.116 57.285 56.287 -0.197 0.000 0.942 19 K CB 0.102 32.489 32.500 -0.188 0.000 0.724 19 K HN 0.358 nan 8.250 nan 0.000 0.446 20 E N 0.583 120.696 120.200 -0.145 0.000 2.118 20 E HA -0.154 4.202 4.350 0.010 0.000 0.195 20 E C 0.227 176.776 176.600 -0.085 0.000 0.992 20 E CA 1.070 57.409 56.400 -0.102 0.000 0.804 20 E CB 0.113 29.755 29.700 -0.096 0.000 0.741 20 E HN 0.382 nan 8.360 nan 0.000 0.458 35 P HA 0.424 nan 4.420 nan 0.000 0.275 35 P C -0.111 177.009 177.300 -0.300 0.000 1.228 35 P CA -0.123 62.882 63.100 -0.158 0.000 0.786 35 P CB 1.137 32.869 31.700 0.054 0.000 0.927 36 H N -0.194 118.870 119.070 -0.010 0.000 2.874 36 H HA 0.220 4.782 4.556 0.010 0.000 0.264 36 H C -0.278 174.852 175.328 -0.330 0.000 1.007 36 H CA 0.181 56.081 56.048 -0.246 0.000 1.207 36 H CB 0.188 29.680 29.762 -0.450 0.000 1.487 36 H HN 0.395 nan 8.280 nan 0.000 0.505 37 Y N 0.337 120.825 120.300 0.313 0.000 2.477 37 Y HA 0.301 4.857 4.550 0.010 0.000 0.347 37 Y C -0.948 175.148 175.900 0.325 0.000 0.981 37 Y CA -1.538 56.759 58.100 0.329 0.000 1.033 37 Y CB 1.695 40.367 38.460 0.354 0.000 1.245 37 Y HN -0.139 nan 8.280 nan 0.000 0.455 38 L N 4.056 125.553 121.223 0.457 0.000 2.265 38 L HA 0.386 4.732 4.340 0.010 0.000 0.288 38 L C -1.199 175.908 176.870 0.394 0.000 1.058 38 L CA -0.744 54.360 54.840 0.440 0.000 0.809 38 L CB 0.439 42.709 42.059 0.352 0.000 1.179 38 L HN 0.781 nan 8.230 nan 0.000 0.429 39 W N 8.318 129.720 121.300 0.170 0.000 2.361 39 W HA 0.470 5.136 4.660 0.009 0.000 0.314 39 W C -1.506 175.060 176.519 0.078 0.000 1.041 39 W CA -0.923 56.471 57.345 0.083 0.000 1.241 39 W CB 1.455 30.946 29.460 0.052 0.000 1.279 39 W HN 0.422 nan 8.180 nan 0.000 0.436 40 I N 6.442 126.982 120.570 -0.050 0.000 2.328 40 I HA 0.476 4.652 4.170 0.010 0.000 0.287 40 I C 0.280 176.373 176.117 -0.039 0.000 1.012 40 I CA -0.211 61.118 61.300 0.049 0.000 1.195 40 I CB 0.858 38.894 38.000 0.061 0.000 1.350 40 I HN 0.393 nan 8.210 nan 0.000 0.464 41 A N 5.056 127.950 122.820 0.124 0.000 2.524 41 A HA 0.671 4.997 4.320 0.010 0.000 0.286 41 A C -1.083 176.579 177.584 0.130 0.000 1.203 41 A CA -0.537 51.600 52.037 0.167 0.000 0.736 41 A CB 1.530 20.780 19.000 0.417 0.000 1.322 41 A HN 0.700 nan 8.150 nan 0.000 0.424 42 C N -0.177 119.214 119.300 0.152 0.000 2.401 42 C HA 0.530 4.996 4.460 0.010 0.000 0.365 42 C C 1.939 176.959 174.990 0.050 0.000 1.250 42 C CA 0.306 59.401 59.018 0.130 0.000 2.131 42 C CB 0.443 28.332 27.740 0.248 0.000 2.445 42 C HN 0.823 nan 8.230 nan 0.000 0.550 43 S N 2.113 117.827 115.700 0.024 0.000 2.400 43 S HA -0.168 4.308 4.470 0.010 0.000 0.232 43 S C 1.000 175.593 174.600 -0.013 0.000 1.025 43 S CA 2.053 60.239 58.200 -0.023 0.000 0.993 43 S CB -0.303 62.865 63.200 -0.053 0.000 0.808 43 S HN 0.988 nan 8.310 nan 0.000 0.478 44 D N 0.483 120.902 120.400 0.032 0.000 2.395 44 D HA 0.189 4.835 4.640 0.010 0.000 0.226 44 D C 0.224 176.497 176.300 -0.046 0.000 1.146 44 D CA -0.172 53.848 54.000 0.033 0.000 0.830 44 D CB -0.070 40.787 40.800 0.095 0.000 0.958 44 D HN 0.067 nan 8.370 nan 0.000 0.501 45 S N -0.020 115.566 115.700 -0.189 0.000 2.548 45 S HA 0.149 4.625 4.470 0.010 0.000 0.277 45 S C 1.280 175.809 174.600 -0.119 0.000 1.315 45 S CA -0.671 57.273 58.200 -0.425 0.000 1.050 45 S CB 0.797 63.855 63.200 -0.236 0.000 0.918 45 S HN 0.113 nan 8.310 nan 0.000 0.497 46 R N 2.820 123.306 120.500 -0.023 0.000 2.066 46 R HA 0.103 4.449 4.340 0.010 0.000 0.224 46 R C 0.207 176.501 176.300 -0.010 0.000 1.122 46 R CA 0.809 56.919 56.100 0.017 0.000 0.974 46 R CB -0.658 29.684 30.300 0.070 0.000 0.871 46 R HN 0.540 nan 8.270 nan 0.000 0.435 47 V N 5.140 125.054 119.914 -0.000 0.000 2.406 47 V HA 0.182 4.308 4.120 0.010 0.000 0.272 47 V C -2.033 173.945 176.094 -0.193 0.000 1.043 47 V CA -1.872 60.346 62.300 -0.137 0.000 0.915 47 V CB 1.205 32.874 31.823 -0.257 0.000 0.988 47 V HN 0.130 nan 8.190 nan 0.000 0.466 48 P HA 0.103 nan 4.420 nan 0.000 0.269 48 P C 0.761 177.863 177.300 -0.331 0.000 1.209 48 P CA 0.019 62.989 63.100 -0.218 0.000 0.776 48 P CB 0.960 32.543 31.700 -0.195 0.000 0.876 49 A N 3.433 125.970 122.820 -0.471 0.000 1.903 49 A HA -0.274 4.052 4.320 0.010 0.000 0.219 49 A C 1.978 179.157 177.584 -0.675 0.000 1.191 49 A CA 2.123 53.618 52.037 -0.903 0.000 0.638 49 A CB -1.230 16.752 19.000 -1.697 0.000 0.823 49 A HN 0.575 nan 8.150 nan 0.000 0.451 50 E N -0.539 119.390 120.200 -0.452 0.000 2.153 50 E HA -0.141 4.215 4.350 0.010 0.000 0.194 50 E C 2.014 178.481 176.600 -0.222 0.000 0.988 50 E CA 1.452 57.677 56.400 -0.291 0.000 0.811 50 E CB -0.129 29.460 29.700 -0.185 0.000 0.746 50 E HN 0.737 nan 8.360 nan 0.000 0.466 51 K N 0.543 120.810 120.400 -0.221 0.000 2.007 51 K HA -0.073 4.253 4.320 0.010 0.000 0.206 51 K C 2.001 178.491 176.600 -0.183 0.000 1.047 51 K CA 0.795 56.979 56.287 -0.171 0.000 0.937 51 K CB -0.141 32.264 32.500 -0.158 0.000 0.718 51 K HN 0.071 nan 8.250 nan 0.000 0.438 52 L N 0.866 121.938 121.223 -0.251 0.000 2.081 52 L HA -0.194 4.152 4.340 0.010 0.000 0.212 52 L C 2.196 178.978 176.870 -0.146 0.000 1.080 52 L CA 2.011 56.715 54.840 -0.226 0.000 0.754 52 L CB -0.458 41.426 42.059 -0.292 0.000 0.893 52 L HN 0.476 nan 8.230 nan 0.000 0.433 53 T N -5.362 109.076 114.554 -0.193 0.000 3.054 53 T HA 0.102 4.458 4.350 0.010 0.000 0.255 53 T C 0.850 175.492 174.700 -0.098 0.000 1.035 53 T CA 0.106 62.124 62.100 -0.137 0.000 0.941 53 T CB -0.284 68.450 68.868 -0.224 0.000 1.026 53 T HN 0.280 nan 8.240 nan 0.000 0.533 54 N N 0.803 119.446 118.700 -0.095 0.000 2.707 54 N HA -0.148 4.598 4.740 0.010 0.000 0.253 54 N C -0.696 174.793 175.510 -0.035 0.000 0.998 54 N CA 0.312 53.329 53.050 -0.056 0.000 0.751 54 N CB -1.776 36.693 38.487 -0.030 0.000 0.920 54 N HN 0.671 nan 8.380 nan 0.000 0.539 55 L N 0.125 121.316 121.223 -0.053 0.000 2.358 55 L HA 0.468 4.814 4.340 0.010 0.000 0.268 55 L C 0.640 177.513 176.870 0.006 0.000 1.032 55 L CA -1.089 53.749 54.840 -0.003 0.000 0.805 55 L CB 0.917 42.972 42.059 -0.006 0.000 1.253 55 L HN 0.195 nan 8.230 nan 0.000 0.452 56 E N 1.607 121.834 120.200 0.045 0.000 2.331 56 E HA 0.231 4.587 4.350 0.010 0.000 0.272 56 E C -2.366 174.258 176.600 0.042 0.000 1.036 56 E CA -1.796 54.630 56.400 0.044 0.000 0.864 56 E CB -0.209 29.526 29.700 0.057 0.000 1.035 56 E HN 0.209 nan 8.360 nan 0.000 0.408 57 P HA 0.040 nan 4.420 nan 0.000 0.264 57 P C 0.624 177.955 177.300 0.052 0.000 1.193 57 P CA 0.647 63.766 63.100 0.032 0.000 0.763 57 P CB 0.807 32.532 31.700 0.041 0.000 0.810 58 G N 2.965 111.802 108.800 0.061 0.000 2.278 58 G HA2 -0.212 3.754 3.960 0.010 0.000 0.210 58 G HA3 -0.212 3.754 3.960 0.010 0.000 0.210 58 G C 1.027 175.980 174.900 0.089 0.000 1.000 58 G CA -0.235 44.910 45.100 0.075 0.000 0.635 58 G HN 0.484 nan 8.290 nan 0.000 0.495 59 E N 0.051 120.319 120.200 0.113 0.000 2.204 59 E HA 0.086 4.442 4.350 0.010 0.000 0.194 59 E C 0.992 177.767 176.600 0.291 0.000 0.989 59 E CA 0.646 57.161 56.400 0.191 0.000 0.824 59 E CB 0.054 29.910 29.700 0.261 0.000 0.756 59 E HN 0.549 nan 8.360 nan 0.000 0.477 60 L N 0.625 121.984 121.223 0.226 0.000 2.317 60 L HA 0.332 4.678 4.340 0.010 0.000 0.281 60 L C -0.391 176.658 176.870 0.300 0.000 1.024 60 L CA -0.867 54.141 54.840 0.280 0.000 0.810 60 L CB 1.125 43.246 42.059 0.103 0.000 1.240 60 L HN -0.126 nan 8.230 nan 0.000 0.427 61 F N 3.491 123.558 119.950 0.195 0.000 2.404 61 F HA 0.588 5.122 4.527 0.011 0.000 0.354 61 F C -0.546 175.384 175.800 0.216 0.000 1.122 61 F CA -0.589 57.516 58.000 0.175 0.000 1.080 61 F CB 1.279 40.381 39.000 0.171 0.000 1.131 61 F HN 0.010 nan 8.300 nan 0.000 0.471 62 V N 5.919 125.720 119.914 -0.188 0.000 2.540 62 V HA 0.304 4.430 4.120 0.010 0.000 0.302 62 V C -1.093 174.948 176.094 -0.089 0.000 1.035 62 V CA -0.779 61.508 62.300 -0.021 0.000 0.873 62 V CB 1.500 33.324 31.823 0.002 0.000 0.992 62 V HN 0.778 nan 8.190 nan 0.000 0.428 63 H N 4.625 123.669 119.070 -0.044 0.000 2.495 63 H HA 0.722 5.284 4.556 0.010 0.000 0.348 63 H C -0.568 174.786 175.328 0.043 0.000 1.113 63 H CA -0.616 55.411 56.048 -0.035 0.000 1.195 63 H CB 1.286 31.044 29.762 -0.007 0.000 1.521 63 H HN 0.562 nan 8.280 nan 0.000 0.509 64 R N 3.638 123.831 120.500 -0.513 0.000 2.574 64 R HA 0.290 4.636 4.340 0.010 0.000 0.288 64 R C -1.142 174.881 176.300 -0.462 0.000 1.004 64 R CA -1.004 54.895 56.100 -0.335 0.000 0.895 64 R CB 1.550 31.764 30.300 -0.143 0.000 1.191 64 R HN 0.945 nan 8.270 nan 0.000 0.444 65 N N -0.969 117.590 118.700 -0.234 0.000 2.853 65 N HA 0.203 4.949 4.740 0.010 0.000 0.258 65 N C -1.116 174.421 175.510 0.044 0.000 1.444 65 N CA -0.819 52.159 53.050 -0.121 0.000 0.837 65 N CB 0.896 39.412 38.487 0.049 0.000 1.489 65 N HN 0.086 nan 8.380 nan 0.000 0.529 66 V N 0.506 120.445 119.914 0.042 0.000 2.446 66 V HA 0.436 4.562 4.120 0.010 0.000 0.276 66 V C 1.063 177.382 176.094 0.374 0.000 1.030 66 V CA 0.619 63.013 62.300 0.156 0.000 1.033 66 V CB -0.557 31.294 31.823 0.047 0.000 0.993 66 V HN 1.213 nan 8.190 nan 0.000 0.477 67 A N 5.380 128.351 122.820 0.251 0.000 2.969 67 A HA -0.193 4.133 4.320 0.010 0.000 0.252 67 A C 0.921 178.622 177.584 0.194 0.000 1.377 67 A CA 0.659 52.825 52.037 0.215 0.000 0.859 67 A CB -2.182 16.941 19.000 0.204 0.000 1.077 67 A HN 2.022 nan 8.150 nan 0.000 0.671 68 N N -1.642 117.178 118.700 0.201 0.000 2.686 68 N HA -0.239 4.507 4.740 0.010 0.000 0.261 68 N C -0.285 175.302 175.510 0.129 0.000 1.001 68 N CA 1.579 54.723 53.050 0.157 0.000 0.764 68 N CB -1.486 37.071 38.487 0.117 0.000 0.898 68 N HN 0.917 nan 8.380 nan 0.000 0.544 69 Q N 0.027 119.930 119.800 0.172 0.000 2.235 69 Q HA 0.510 4.856 4.340 0.010 0.000 0.250 69 Q C -0.044 175.972 176.000 0.028 0.000 0.909 69 Q CA -0.737 55.086 55.803 0.034 0.000 0.910 69 Q CB 2.159 30.820 28.738 -0.128 0.000 1.223 69 Q HN 0.240 nan 8.270 nan 0.000 0.432 70 V N 4.257 124.123 119.914 -0.080 0.000 2.266 70 V HA 0.305 4.431 4.120 0.010 0.000 0.271 70 V C -0.089 175.844 176.094 -0.268 0.000 1.032 70 V CA -0.349 61.884 62.300 -0.112 0.000 0.806 70 V CB 0.272 32.051 31.823 -0.074 0.000 1.052 70 V HN 0.646 nan 8.190 nan 0.000 0.449 71 I N 3.733 124.088 120.570 -0.360 0.000 2.428 71 I HA 0.268 4.444 4.170 0.010 0.000 0.289 71 I C 1.687 177.601 176.117 -0.339 0.000 1.019 71 I CA -0.465 60.486 61.300 -0.581 0.000 1.351 71 I CB 1.045 38.566 38.000 -0.798 0.000 1.412 71 I HN 0.591 nan 8.210 nan 0.000 0.513 72 H N 3.299 122.235 119.070 -0.225 0.000 2.390 72 H HA -0.123 4.439 4.556 0.011 0.000 0.298 72 H C 1.460 176.713 175.328 -0.125 0.000 1.106 72 H CA 1.965 57.921 56.048 -0.152 0.000 1.297 72 H CB -0.321 29.371 29.762 -0.116 0.000 1.375 72 H HN 0.655 nan 8.280 nan 0.000 0.509 73 T N -1.680 112.883 114.554 0.013 0.000 3.296 73 T HA 0.099 4.455 4.350 0.010 0.000 0.285 73 T C -0.051 174.673 174.700 0.041 0.000 1.014 73 T CA -0.540 61.574 62.100 0.022 0.000 0.920 73 T CB 0.035 68.940 68.868 0.061 0.000 1.143 73 T HN -0.020 nan 8.240 nan 0.000 0.522 74 D N 0.823 121.227 120.400 0.008 0.000 2.393 74 D HA 0.255 4.901 4.640 0.010 0.000 0.232 74 D C 0.619 176.980 176.300 0.103 0.000 1.192 74 D CA -1.179 52.882 54.000 0.102 0.000 0.882 74 D CB -0.023 40.844 40.800 0.111 0.000 1.038 74 D HN 0.184 nan 8.370 nan 0.000 0.499 75 F N 3.502 123.482 119.950 0.050 0.000 2.161 75 F HA -0.239 4.293 4.527 0.009 0.000 0.300 75 F C 2.119 177.928 175.800 0.015 0.000 1.089 75 F CA 1.149 59.166 58.000 0.028 0.000 1.282 75 F CB 0.010 39.029 39.000 0.031 0.000 1.010 75 F HN 0.427 nan 8.300 nan 0.000 0.485 76 N N 0.139 118.997 118.700 0.263 0.000 2.013 76 N HA -0.259 4.487 4.740 0.010 0.000 0.195 76 N C 2.229 177.717 175.510 -0.037 0.000 1.051 76 N CA 1.943 55.086 53.050 0.154 0.000 0.851 76 N CB -1.128 37.471 38.487 0.188 0.000 1.044 76 N HN 0.429 nan 8.380 nan 0.000 0.422 77 C N 0.903 120.133 119.300 -0.118 0.000 2.429 77 C HA 0.058 4.524 4.460 0.010 0.000 0.277 77 C C 2.800 177.669 174.990 -0.201 0.000 1.262 77 C CA 0.222 59.014 59.018 -0.376 0.000 1.733 77 C CB -1.427 26.214 27.740 -0.165 0.000 2.010 77 C HN 0.469 nan 8.230 nan 0.000 0.483 78 L N 0.730 121.876 121.223 -0.129 0.000 2.083 78 L HA -0.076 4.270 4.340 0.010 0.000 0.209 78 L C 2.734 179.531 176.870 -0.122 0.000 1.083 78 L CA 1.937 56.690 54.840 -0.146 0.000 0.752 78 L CB -1.492 40.437 42.059 -0.216 0.000 0.899 78 L HN 0.417 nan 8.230 nan 0.000 0.433 79 S N -0.399 115.250 115.700 -0.084 0.000 2.359 79 S HA -0.151 4.325 4.470 0.010 0.000 0.224 79 S C 2.120 176.774 174.600 0.091 0.000 1.035 79 S CA 1.209 59.423 58.200 0.023 0.000 1.018 79 S CB -0.211 63.072 63.200 0.137 0.000 0.876 79 S HN 0.215 nan 8.310 nan 0.000 0.448 80 V N 1.467 121.417 119.914 0.061 0.000 2.287 80 V HA -0.162 3.965 4.120 0.010 0.000 0.248 80 V C 2.314 178.559 176.094 0.252 0.000 1.053 80 V CA 1.558 63.978 62.300 0.200 0.000 1.027 80 V CB -0.789 31.032 31.823 -0.004 0.000 0.646 80 V HN 0.335 nan 8.190 nan 0.000 0.447 81 V N -0.223 119.739 119.914 0.079 0.000 2.295 81 V HA -0.277 3.849 4.120 0.010 0.000 0.246 81 V C 2.511 178.618 176.094 0.021 0.000 1.049 81 V CA 2.253 64.578 62.300 0.041 0.000 1.024 81 V CB -0.661 31.136 31.823 -0.043 0.000 0.648 81 V HN 0.574 nan 8.190 nan 0.000 0.447 82 Q N -0.721 119.085 119.800 0.011 0.000 2.079 82 Q HA -0.238 4.108 4.340 0.010 0.000 0.200 82 Q C 2.234 178.256 176.000 0.036 0.000 0.974 82 Q CA 2.078 57.876 55.803 -0.010 0.000 0.840 82 Q CB -0.369 28.353 28.738 -0.026 0.000 0.898 82 Q HN 0.721 nan 8.270 nan 0.000 0.430 83 Y N 0.875 121.162 120.300 -0.021 0.000 2.114 83 Y HA -0.220 4.336 4.550 0.010 0.000 0.284 83 Y C 2.265 178.089 175.900 -0.127 0.000 1.143 83 Y CA 2.180 60.254 58.100 -0.043 0.000 1.135 83 Y CB -0.739 37.735 38.460 0.023 0.000 0.980 83 Y HN 0.180 nan 8.280 nan 0.000 0.499 84 A N -0.527 122.232 122.820 -0.101 0.000 1.892 84 A HA -0.225 4.101 4.320 0.010 0.000 0.218 84 A C 2.348 179.806 177.584 -0.210 0.000 1.188 84 A CA 2.667 54.563 52.037 -0.234 0.000 0.631 84 A CB -1.410 17.620 19.000 0.050 0.000 0.822 84 A HN 0.370 nan 8.150 nan 0.000 0.447 85 V N -0.043 119.792 119.914 -0.131 0.000 2.346 85 V HA -0.137 3.989 4.120 0.010 0.000 0.244 85 V C 1.982 177.988 176.094 -0.147 0.000 1.037 85 V CA 2.177 64.398 62.300 -0.131 0.000 1.029 85 V CB -0.662 31.083 31.823 -0.130 0.000 0.663 85 V HN 0.486 nan 8.190 nan 0.000 0.454 86 D N -0.642 119.672 120.400 -0.144 0.000 2.240 86 D HA 0.006 4.652 4.640 0.010 0.000 0.206 86 D C 1.902 178.106 176.300 -0.161 0.000 0.963 86 D CA 0.848 54.773 54.000 -0.125 0.000 0.863 86 D CB 0.419 41.167 40.800 -0.086 0.000 0.973 86 D HN 0.329 nan 8.370 nan 0.000 0.501 87 V N 0.247 120.003 119.914 -0.264 0.000 2.743 87 V HA 0.059 4.185 4.120 0.010 0.000 0.237 87 V C 2.288 178.139 176.094 -0.405 0.000 1.113 87 V CA 0.351 62.448 62.300 -0.339 0.000 1.141 87 V CB -0.085 31.451 31.823 -0.478 0.000 0.873 87 V HN 0.070 nan 8.190 nan 0.000 0.486 88 L N -0.010 120.878 121.223 -0.558 0.000 2.395 88 L HA 0.072 4.418 4.340 0.010 0.000 0.218 88 L C 0.858 177.567 176.870 -0.267 0.000 1.130 88 L CA 0.403 54.974 54.840 -0.448 0.000 0.826 88 L CB -0.317 41.399 42.059 -0.573 0.000 0.941 88 L HN 0.304 nan 8.230 nan 0.000 0.451 89 K N 0.412 120.678 120.400 -0.222 0.000 3.071 89 K HA -0.172 4.154 4.320 0.010 0.000 0.265 89 K C -0.121 176.406 176.600 -0.122 0.000 1.060 89 K CA 0.716 56.916 56.287 -0.145 0.000 0.767 89 K CB -2.395 30.039 32.500 -0.111 0.000 1.241 89 K HN 0.336 nan 8.250 nan 0.000 0.486 90 I N 1.025 121.517 120.570 -0.131 0.000 2.588 90 I HA -0.062 4.114 4.170 0.010 0.000 0.283 90 I C 1.676 177.740 176.117 -0.087 0.000 1.119 90 I CA 0.429 61.681 61.300 -0.081 0.000 1.419 90 I CB 0.452 38.431 38.000 -0.035 0.000 1.394 90 I HN 0.143 nan 8.210 nan 0.000 0.562 91 E N 4.146 124.252 120.200 -0.157 0.000 2.474 91 E HA 0.101 4.457 4.350 0.010 0.000 0.195 91 E C -0.622 175.762 176.600 -0.360 0.000 1.039 91 E CA 0.237 56.458 56.400 -0.299 0.000 0.881 91 E CB 0.361 29.784 29.700 -0.462 0.000 0.970 91 E HN 0.471 nan 8.360 nan 0.000 0.486 92 H N 0.088 119.244 119.070 0.143 0.000 2.934 92 H HA 0.372 4.934 4.556 0.010 0.000 0.340 92 H C -0.645 174.834 175.328 0.252 0.000 1.008 92 H CA -0.503 55.704 56.048 0.265 0.000 1.317 92 H CB 1.149 31.113 29.762 0.336 0.000 1.670 92 H HN -0.050 nan 8.280 nan 0.000 0.516 93 I N 4.747 125.513 120.570 0.326 0.000 2.378 93 I HA 0.339 4.515 4.170 0.010 0.000 0.291 93 I C -0.059 176.117 176.117 0.097 0.000 0.992 93 I CA -0.584 60.829 61.300 0.188 0.000 1.154 93 I CB 1.666 39.715 38.000 0.081 0.000 1.315 93 I HN 0.306 nan 8.210 nan 0.000 0.448 94 I N 6.928 127.444 120.570 -0.090 0.000 2.406 94 I HA 0.403 4.579 4.170 0.010 0.000 0.290 94 I C -0.269 175.497 176.117 -0.586 0.000 0.999 94 I CA -0.385 60.604 61.300 -0.518 0.000 1.124 94 I CB 1.862 39.293 38.000 -0.949 0.000 1.289 94 I HN 0.380 nan 8.210 nan 0.000 0.441 95 I N 5.803 126.068 120.570 -0.508 0.000 2.304 95 I HA 0.255 4.431 4.170 0.010 0.000 0.291 95 I C -0.467 175.384 176.117 -0.444 0.000 1.018 95 I CA -0.306 60.765 61.300 -0.381 0.000 1.260 95 I CB 1.269 39.167 38.000 -0.170 0.000 1.390 95 I HN 0.554 nan 8.210 nan 0.000 0.475 96 C N 6.170 125.207 119.300 -0.438 0.000 2.319 96 C HA 0.800 5.266 4.460 0.010 0.000 0.323 96 C C 0.717 175.762 174.990 0.092 0.000 1.277 96 C CA -0.174 58.736 59.018 -0.181 0.000 1.517 96 C CB -0.112 27.481 27.740 -0.246 0.000 2.206 96 C HN 0.949 nan 8.230 nan 0.000 0.486 97 G N 3.121 112.010 108.800 0.149 0.000 2.613 97 G HA2 0.787 4.753 3.960 0.010 0.000 0.303 97 G HA3 0.787 4.753 3.960 0.010 0.000 0.303 97 G C -1.122 173.902 174.900 0.208 0.000 1.312 97 G CA -0.362 44.850 45.100 0.186 0.000 1.036 97 G HN 1.065 nan 8.290 nan 0.000 0.513 98 H N -3.295 115.706 119.070 -0.114 0.000 3.064 98 H HA 0.606 5.167 4.556 0.009 0.000 0.352 98 H C -0.128 175.061 175.328 -0.232 0.000 1.260 98 H CA -0.509 55.309 56.048 -0.384 0.000 1.160 98 H CB 0.877 30.184 29.762 -0.759 0.000 1.879 98 H HN 0.704 nan 8.280 nan 0.000 0.544 99 T N -0.061 114.294 114.554 -0.332 0.000 2.813 99 T HA 0.154 4.510 4.350 0.010 0.000 0.297 99 T C 0.253 174.808 174.700 -0.241 0.000 1.036 99 T CA -0.264 61.690 62.100 -0.244 0.000 1.044 99 T CB 0.087 68.882 68.868 -0.122 0.000 0.993 99 T HN 0.843 nan 8.240 nan 0.000 0.535 100 N N -1.207 117.419 118.700 -0.124 0.000 2.705 100 N HA -0.167 4.579 4.740 0.010 0.000 0.255 100 N C -0.246 175.178 175.510 -0.143 0.000 1.008 100 N CA 0.468 53.467 53.050 -0.086 0.000 0.742 100 N CB -2.013 36.434 38.487 -0.067 0.000 0.906 100 N HN 0.854 nan 8.380 nan 0.000 0.541 101 C N -0.215 118.949 119.300 -0.227 0.000 2.464 101 C HA 0.484 4.950 4.460 0.010 0.000 0.370 101 C C 2.271 177.302 174.990 0.067 0.000 1.267 101 C CA 0.041 58.907 59.018 -0.254 0.000 1.781 101 C CB -0.404 27.102 27.740 -0.391 0.000 2.431 101 C HN 0.615 nan 8.230 nan 0.000 0.556 102 G N 4.445 113.292 108.800 0.079 0.000 2.442 102 G HA2 -0.075 3.891 3.960 0.010 0.000 0.219 102 G HA3 -0.075 3.891 3.960 0.010 0.000 0.219 102 G C 1.609 176.580 174.900 0.119 0.000 1.141 102 G CA 1.053 46.203 45.100 0.083 0.000 0.763 102 G HN 1.009 nan 8.290 nan 0.000 0.554 103 G N 1.167 110.040 108.800 0.122 0.000 2.446 103 G HA2 -0.212 3.754 3.960 0.010 0.000 0.217 103 G HA3 -0.212 3.754 3.960 0.010 0.000 0.217 103 G C 1.654 176.620 174.900 0.111 0.000 1.168 103 G CA 0.987 46.168 45.100 0.134 0.000 0.771 103 G HN 0.316 nan 8.290 nan 0.000 0.551 104 I N 0.591 121.199 120.570 0.063 0.000 2.202 104 I HA -0.102 4.074 4.170 0.010 0.000 0.242 104 I C 2.439 178.515 176.117 -0.069 0.000 1.091 104 I CA 1.113 62.396 61.300 -0.028 0.000 1.368 104 I CB -1.446 36.483 38.000 -0.120 0.000 1.058 104 I HN 0.272 nan 8.210 nan 0.000 0.410 105 H N 0.695 119.733 119.070 -0.053 0.000 2.352 105 H HA -0.090 4.471 4.556 0.008 0.000 0.299 105 H C 2.216 177.543 175.328 -0.003 0.000 1.097 105 H CA 1.613 57.633 56.048 -0.047 0.000 1.311 105 H CB 0.119 29.857 29.762 -0.041 0.000 1.377 105 H HN 0.308 nan 8.280 nan 0.000 0.504 106 A N 1.269 124.174 122.820 0.142 0.000 1.902 106 A HA -0.113 4.213 4.320 0.010 0.000 0.217 106 A C 2.695 180.347 177.584 0.113 0.000 1.181 106 A CA 1.628 53.735 52.037 0.116 0.000 0.623 106 A CB -0.769 18.298 19.000 0.112 0.000 0.818 106 A HN 0.442 nan 8.150 nan 0.000 0.443 107 A N -0.851 122.033 122.820 0.107 0.000 1.972 107 A HA -0.069 4.257 4.320 0.010 0.000 0.219 107 A C 2.199 179.887 177.584 0.173 0.000 1.169 107 A CA 1.761 53.878 52.037 0.134 0.000 0.635 107 A CB -0.472 18.600 19.000 0.121 0.000 0.810 107 A HN 0.544 nan 8.150 nan 0.000 0.446 108 M N -0.440 119.199 119.600 0.066 0.000 2.388 108 M HA 0.133 4.619 4.480 0.010 0.000 0.265 108 M C 1.245 177.655 176.300 0.183 0.000 1.088 108 M CA 0.415 55.739 55.300 0.040 0.000 1.134 108 M CB -0.242 32.165 32.600 -0.321 0.000 1.384 108 M HN 0.378 nan 8.290 nan 0.000 0.447 109 A N 0.577 123.474 122.820 0.128 0.000 2.425 109 A HA -0.004 4.322 4.320 0.010 0.000 0.242 109 A C 0.272 177.940 177.584 0.141 0.000 1.077 109 A CA -0.014 52.099 52.037 0.126 0.000 0.781 109 A CB 0.067 19.127 19.000 0.100 0.000 1.020 109 A HN 0.258 nan 8.150 nan 0.000 0.494 110 D N 0.280 120.751 120.400 0.118 0.000 2.370 110 D HA 0.113 4.759 4.640 0.010 0.000 0.230 110 D C -0.024 176.319 176.300 0.070 0.000 1.143 110 D CA 0.373 54.431 54.000 0.097 0.000 0.834 110 D CB -0.058 40.792 40.800 0.083 0.000 0.944 110 D HN 0.435 nan 8.370 nan 0.000 0.504 111 K N 0.525 120.967 120.400 0.070 0.000 2.143 111 K HA 0.175 4.501 4.320 0.010 0.000 0.272 111 K C -0.430 176.203 176.600 0.054 0.000 1.001 111 K CA -0.735 55.585 56.287 0.055 0.000 0.915 111 K CB 1.284 33.815 32.500 0.052 0.000 1.047 111 K HN -0.053 nan 8.250 nan 0.000 0.458 112 D N 2.876 123.302 120.400 0.043 0.000 2.336 112 D HA 0.079 4.725 4.640 0.010 0.000 0.249 112 D C 0.328 176.653 176.300 0.041 0.000 1.213 112 D CA -0.090 53.935 54.000 0.042 0.000 0.870 112 D CB 0.513 41.332 40.800 0.032 0.000 1.076 112 D HN 0.367 nan 8.370 nan 0.000 0.483 113 L N 3.191 124.444 121.223 0.049 0.000 2.628 113 L HA 0.340 4.686 4.340 0.010 0.000 0.229 113 L C 1.511 178.405 176.870 0.041 0.000 1.137 113 L CA 0.053 54.920 54.840 0.045 0.000 0.909 113 L CB -0.633 41.459 42.059 0.055 0.000 1.137 113 L HN 0.703 nan 8.230 nan 0.000 0.470 114 G N 0.563 109.387 108.800 0.041 0.000 2.488 114 G HA2 -0.352 3.614 3.960 0.010 0.000 0.237 114 G HA3 -0.352 3.614 3.960 0.010 0.000 0.237 114 G C 0.285 175.215 174.900 0.049 0.000 1.209 114 G CA 0.032 45.154 45.100 0.037 0.000 0.929 114 G HN 0.023 nan 8.290 nan 0.000 0.578 115 L N 0.234 121.484 121.223 0.045 0.000 2.043 115 L HA 0.020 4.366 4.340 0.010 0.000 0.212 115 L C 2.729 179.655 176.870 0.094 0.000 1.075 115 L CA 3.061 57.938 54.840 0.060 0.000 0.752 115 L CB -0.610 41.475 42.059 0.043 0.000 0.891 115 L HN 0.791 nan 8.230 nan 0.000 0.432 116 I N -0.156 120.464 120.570 0.082 0.000 2.335 116 I HA -0.310 3.866 4.170 0.010 0.000 0.251 116 I C 2.031 178.257 176.117 0.183 0.000 1.129 116 I CA 1.331 62.705 61.300 0.123 0.000 1.402 116 I CB -0.566 37.480 38.000 0.076 0.000 1.069 116 I HN 0.374 nan 8.210 nan 0.000 0.424 117 N N 1.087 119.863 118.700 0.128 0.000 2.137 117 N HA -0.196 4.550 4.740 0.010 0.000 0.190 117 N C 1.547 177.128 175.510 0.118 0.000 1.017 117 N CA 1.488 54.608 53.050 0.117 0.000 0.859 117 N CB -0.417 38.117 38.487 0.078 0.000 1.002 117 N HN 0.478 nan 8.380 nan 0.000 0.428 118 N N -0.395 118.380 118.700 0.125 0.000 2.142 118 N HA -0.182 4.564 4.740 0.010 0.000 0.186 118 N C 1.588 177.187 175.510 0.148 0.000 1.023 118 N CA 0.653 53.762 53.050 0.098 0.000 0.852 118 N CB -0.467 38.084 38.487 0.107 0.000 0.998 118 N HN 0.474 nan 8.380 nan 0.000 0.424 119 W N 2.217 123.560 121.300 0.072 0.000 2.338 119 W HA -0.076 4.588 4.660 0.008 0.000 0.304 119 W C 1.367 177.980 176.519 0.157 0.000 1.212 119 W CA 0.813 58.244 57.345 0.143 0.000 1.264 119 W CB -0.138 29.386 29.460 0.108 0.000 1.142 119 W HN 0.023 nan 8.180 nan 0.000 0.512 120 L N 0.478 121.856 121.223 0.259 0.000 2.554 120 L HA -0.115 4.231 4.340 0.010 0.000 0.226 120 L C 2.367 179.278 176.870 0.069 0.000 1.137 120 L CA -0.041 54.898 54.840 0.165 0.000 0.863 120 L CB -0.661 41.521 42.059 0.206 0.000 0.985 120 L HN -0.067 nan 8.230 nan 0.000 0.451 121 L N -0.677 120.538 121.223 -0.013 0.000 2.127 121 L HA -0.236 4.110 4.340 0.010 0.000 0.211 121 L C 2.702 179.486 176.870 -0.142 0.000 1.089 121 L CA 0.968 55.752 54.840 -0.093 0.000 0.757 121 L CB -0.671 41.282 42.059 -0.176 0.000 0.899 121 L HN 0.421 nan 8.230 nan 0.000 0.434 122 H N -0.390 118.631 119.070 -0.082 0.000 2.387 122 H HA -0.136 4.426 4.556 0.010 0.000 0.299 122 H C 2.284 177.592 175.328 -0.033 0.000 1.099 122 H CA 1.313 57.295 56.048 -0.111 0.000 1.315 122 H CB 0.155 29.762 29.762 -0.258 0.000 1.380 122 H HN 0.273 nan 8.280 nan 0.000 0.513 123 I N 0.904 121.536 120.570 0.103 0.000 2.286 123 I HA -0.172 4.004 4.170 0.010 0.000 0.245 123 I C 2.436 178.682 176.117 0.215 0.000 1.104 123 I CA 0.821 62.200 61.300 0.130 0.000 1.397 123 I CB -0.693 37.372 38.000 0.108 0.000 1.072 123 I HN 0.162 nan 8.210 nan 0.000 0.417 124 R N 0.679 121.305 120.500 0.210 0.000 2.096 124 R HA -0.177 4.169 4.340 0.010 0.000 0.235 124 R C 1.784 178.221 176.300 0.228 0.000 1.127 124 R CA 1.377 57.645 56.100 0.279 0.000 0.968 124 R CB -0.250 30.151 30.300 0.169 0.000 0.861 124 R HN 0.368 nan 8.270 nan 0.000 0.440 125 D N 0.670 121.156 120.400 0.143 0.000 2.144 125 D HA -0.124 4.522 4.640 0.010 0.000 0.199 125 D C 1.868 178.315 176.300 0.244 0.000 0.984 125 D CA 1.062 55.145 54.000 0.139 0.000 0.834 125 D CB -0.101 40.741 40.800 0.071 0.000 0.955 125 D HN 0.234 nan 8.370 nan 0.000 0.465 126 I N -0.184 120.545 120.570 0.265 0.000 2.202 126 I HA -0.216 3.960 4.170 0.010 0.000 0.242 126 I C 2.349 178.738 176.117 0.454 0.000 1.091 126 I CA 0.531 62.034 61.300 0.338 0.000 1.368 126 I CB -0.182 37.986 38.000 0.281 0.000 1.058 126 I HN 0.120 nan 8.210 nan 0.000 0.410 127 W N 2.045 123.454 121.300 0.182 0.000 2.317 127 W HA -0.335 4.328 4.660 0.006 0.000 0.318 127 W C 2.453 179.074 176.519 0.170 0.000 1.227 127 W CA 1.544 58.981 57.345 0.154 0.000 1.269 127 W CB -1.218 28.304 29.460 0.103 0.000 1.155 127 W HN 0.193 nan 8.180 nan 0.000 0.484 128 F N 1.937 121.961 119.950 0.123 0.000 2.095 128 F HA -0.213 4.320 4.527 0.009 0.000 0.298 128 F C 2.632 178.456 175.800 0.040 0.000 1.104 128 F CA 3.087 61.067 58.000 -0.032 0.000 1.232 128 F CB -0.888 38.052 39.000 -0.099 0.000 0.987 128 F HN -0.061 nan 8.300 nan 0.000 0.475 129 K N -0.761 119.814 120.400 0.293 0.000 2.113 129 K HA -0.219 4.107 4.320 0.010 0.000 0.208 129 K C 0.999 177.480 176.600 -0.199 0.000 1.047 129 K CA 1.850 58.167 56.287 0.051 0.000 0.928 129 K CB -0.407 32.094 32.500 0.002 0.000 0.716 129 K HN 0.423 nan 8.250 nan 0.000 0.446 130 H N -1.145 118.049 119.070 0.207 0.000 2.503 130 H HA 0.130 4.692 4.556 0.009 0.000 0.296 130 H C 1.314 176.795 175.328 0.255 0.000 1.097 130 H CA 0.325 56.536 56.048 0.270 0.000 1.055 130 H CB 0.802 30.663 29.762 0.166 0.000 1.580 130 H HN 0.408 nan 8.280 nan 0.000 0.546 131 G N 1.350 110.258 108.800 0.179 0.000 2.422 131 G HA2 -0.297 3.669 3.960 0.010 0.000 0.218 131 G HA3 -0.297 3.669 3.960 0.010 0.000 0.218 131 G C 1.646 176.618 174.900 0.121 0.000 1.146 131 G CA 0.883 46.013 45.100 0.049 0.000 0.769 131 G HN 0.513 nan 8.290 nan 0.000 0.547 132 H N 0.578 119.587 119.070 -0.103 0.000 2.319 132 H HA -0.047 4.515 4.556 0.010 0.000 0.299 132 H C 2.394 177.720 175.328 -0.003 0.000 1.092 132 H CA 1.328 57.341 56.048 -0.057 0.000 1.302 132 H CB -1.239 28.484 29.762 -0.066 0.000 1.373 132 H HN 0.350 nan 8.280 nan 0.000 0.497 133 L N 0.179 121.107 121.223 -0.492 0.000 1.976 133 L HA -0.118 4.228 4.340 0.010 0.000 0.209 133 L C 2.654 179.465 176.870 -0.099 0.000 1.071 133 L CA 1.319 55.958 54.840 -0.336 0.000 0.746 133 L CB -0.350 41.510 42.059 -0.332 0.000 0.890 133 L HN 0.183 nan 8.230 nan 0.000 0.432 134 L N -0.228 120.999 121.223 0.006 0.000 2.141 134 L HA -0.114 4.232 4.340 0.010 0.000 0.209 134 L C 2.567 179.486 176.870 0.081 0.000 1.094 134 L CA 1.045 55.917 54.840 0.054 0.000 0.763 134 L CB -0.942 41.207 42.059 0.151 0.000 0.908 134 L HN 0.428 nan 8.230 nan 0.000 0.437 135 G N -0.213 108.642 108.800 0.093 0.000 2.422 135 G HA2 -0.216 3.751 3.960 0.010 0.000 0.218 135 G HA3 -0.216 3.751 3.960 0.010 0.000 0.218 135 G C 1.632 176.551 174.900 0.032 0.000 1.140 135 G CA 0.342 45.486 45.100 0.074 0.000 0.775 135 G HN 0.306 nan 8.290 nan 0.000 0.545 136 K N -0.937 119.465 120.400 0.003 0.000 2.459 136 K HA 0.195 4.522 4.320 0.010 0.000 0.193 136 K C 0.144 176.734 176.600 -0.017 0.000 1.030 136 K CA -0.386 55.894 56.287 -0.012 0.000 1.026 136 K CB 0.131 32.612 32.500 -0.032 0.000 0.809 136 K HN 0.210 nan 8.250 nan 0.000 0.504 137 L N 0.577 121.790 121.223 -0.017 0.000 2.334 137 L HA 0.202 4.548 4.340 0.010 0.000 0.277 137 L C -0.090 176.770 176.870 -0.016 0.000 1.075 137 L CA -0.062 54.761 54.840 -0.027 0.000 0.804 137 L CB 1.576 43.607 42.059 -0.046 0.000 1.174 137 L HN -0.187 nan 8.230 nan 0.000 0.438 138 S N 5.041 120.729 115.700 -0.019 0.000 2.549 138 S HA 0.158 4.634 4.470 0.010 0.000 0.286 138 S C -1.599 172.989 174.600 -0.019 0.000 1.314 138 S CA -0.737 57.456 58.200 -0.013 0.000 1.062 138 S CB 0.629 63.821 63.200 -0.014 0.000 0.865 138 S HN 0.616 nan 8.310 nan 0.000 0.498 139 P HA -0.148 nan 4.420 nan 0.000 0.217 139 P C 1.312 178.589 177.300 -0.037 0.000 1.148 139 P CA 0.926 64.019 63.100 -0.013 0.000 0.828 139 P CB 0.021 31.727 31.700 0.010 0.000 0.783 140 E N -0.168 120.016 120.200 -0.026 0.000 2.427 140 E HA -0.129 4.227 4.350 0.010 0.000 0.196 140 E C 1.169 177.744 176.600 -0.042 0.000 1.028 140 E CA 1.076 57.461 56.400 -0.025 0.000 0.864 140 E CB -0.535 29.159 29.700 -0.009 0.000 0.813 140 E HN 0.174 nan 8.360 nan 0.000 0.514 141 K N 0.793 121.161 120.400 -0.055 0.000 2.367 141 K HA 0.196 4.522 4.320 0.010 0.000 0.194 141 K C 1.948 178.482 176.600 -0.109 0.000 1.027 141 K CA -0.057 56.189 56.287 -0.067 0.000 1.075 141 K CB 0.260 32.727 32.500 -0.054 0.000 0.845 141 K HN 0.132 nan 8.250 nan 0.000 0.529 142 R N 0.631 121.047 120.500 -0.140 0.000 2.120 142 R HA -0.037 4.309 4.340 0.010 0.000 0.234 142 R C 2.213 178.337 176.300 -0.294 0.000 1.123 142 R CA 1.253 57.226 56.100 -0.213 0.000 0.975 142 R CB -0.281 29.875 30.300 -0.241 0.000 0.866 142 R HN 0.095 nan 8.270 nan 0.000 0.446 143 A N 1.406 124.041 122.820 -0.308 0.000 1.877 143 A HA -0.200 4.126 4.320 0.010 0.000 0.216 143 A C 1.547 178.975 177.584 -0.260 0.000 1.186 143 A CA 1.807 53.606 52.037 -0.397 0.000 0.620 143 A CB -0.412 18.255 19.000 -0.556 0.000 0.822 143 A HN 0.133 nan 8.150 nan 0.000 0.443 144 D N -1.215 119.085 120.400 -0.167 0.000 2.117 144 D HA -0.144 4.502 4.640 0.010 0.000 0.197 144 D C 1.841 178.064 176.300 -0.129 0.000 0.987 144 D CA 1.639 55.566 54.000 -0.121 0.000 0.829 144 D CB -0.255 40.498 40.800 -0.079 0.000 0.961 144 D HN 0.359 nan 8.370 nan 0.000 0.460 145 M N -0.010 119.504 119.600 -0.143 0.000 2.099 145 M HA -0.044 4.442 4.480 0.010 0.000 0.262 145 M C 1.763 177.969 176.300 -0.157 0.000 1.067 145 M CA 1.039 56.256 55.300 -0.138 0.000 1.124 145 M CB -0.598 31.920 32.600 -0.136 0.000 1.353 145 M HN 0.074 nan 8.290 nan 0.000 0.410 146 L N -0.185 120.916 121.223 -0.202 0.000 2.042 146 L HA -0.184 4.162 4.340 0.010 0.000 0.210 146 L C 2.058 178.844 176.870 -0.140 0.000 1.076 146 L CA 2.293 57.015 54.840 -0.196 0.000 0.749 146 L CB -1.346 40.534 42.059 -0.298 0.000 0.893 146 L HN 0.415 nan 8.230 nan 0.000 0.432 147 T N -0.541 113.924 114.554 -0.148 0.000 2.720 147 T HA -0.221 4.135 4.350 0.010 0.000 0.268 147 T C 1.883 176.541 174.700 -0.069 0.000 1.037 147 T CA 1.879 63.911 62.100 -0.113 0.000 1.144 147 T CB -0.140 68.644 68.868 -0.141 0.000 0.864 147 T HN 0.388 nan 8.240 nan 0.000 0.444 148 K N 0.414 120.770 120.400 -0.074 0.000 2.044 148 K HA 0.150 4.477 4.320 0.010 0.000 0.204 148 K C 2.282 178.852 176.600 -0.050 0.000 1.049 148 K CA 0.891 57.151 56.287 -0.045 0.000 0.945 148 K CB -0.247 32.222 32.500 -0.051 0.000 0.724 148 K HN 0.278 nan 8.250 nan 0.000 0.440 149 I N 1.832 122.342 120.570 -0.100 0.000 2.208 149 I HA -0.317 3.859 4.170 0.010 0.000 0.245 149 I C 2.273 178.370 176.117 -0.034 0.000 1.097 149 I CA 1.105 62.319 61.300 -0.142 0.000 1.363 149 I CB -0.392 37.437 38.000 -0.284 0.000 1.051 149 I HN 0.227 nan 8.210 nan 0.000 0.413 150 N N 0.906 119.597 118.700 -0.015 0.000 2.069 150 N HA -0.168 4.578 4.740 0.010 0.000 0.191 150 N C 1.768 177.305 175.510 0.045 0.000 1.031 150 N CA 1.533 54.601 53.050 0.030 0.000 0.852 150 N CB -0.264 38.231 38.487 0.013 0.000 1.018 150 N HN 0.087 nan 8.380 nan 0.000 0.423 151 V N 0.728 120.662 119.914 0.033 0.000 2.287 151 V HA -0.239 3.887 4.120 0.010 0.000 0.248 151 V C 2.404 178.541 176.094 0.072 0.000 1.053 151 V CA 1.951 64.276 62.300 0.042 0.000 1.027 151 V CB -1.232 30.618 31.823 0.045 0.000 0.646 151 V HN 0.515 nan 8.190 nan 0.000 0.447 152 A N -0.566 122.308 122.820 0.091 0.000 1.883 152 A HA -0.233 4.093 4.320 0.010 0.000 0.217 152 A C 2.195 179.935 177.584 0.261 0.000 1.186 152 A CA 1.838 53.972 52.037 0.163 0.000 0.624 152 A CB -0.451 18.620 19.000 0.117 0.000 0.822 152 A HN 0.543 nan 8.150 nan 0.000 0.444 153 E N -0.314 120.027 120.200 0.236 0.000 2.106 153 E HA -0.162 4.194 4.350 0.010 0.000 0.192 153 E C 2.208 178.899 176.600 0.152 0.000 0.984 153 E CA 1.058 57.608 56.400 0.251 0.000 0.806 153 E CB -0.299 29.539 29.700 0.230 0.000 0.750 153 E HN 0.599 nan 8.360 nan 0.000 0.458 154 Q N 0.287 120.141 119.800 0.090 0.000 2.119 154 Q HA -0.048 4.298 4.340 0.010 0.000 0.201 154 Q C 2.479 178.500 176.000 0.035 0.000 0.972 154 Q CA 0.592 56.411 55.803 0.028 0.000 0.847 154 Q CB -0.603 28.140 28.738 0.008 0.000 0.903 154 Q HN 0.163 nan 8.270 nan 0.000 0.433 155 V N 0.468 120.424 119.914 0.071 0.000 2.343 155 V HA -0.262 3.864 4.120 0.010 0.000 0.247 155 V C 2.076 178.245 176.094 0.124 0.000 1.051 155 V CA 1.717 64.064 62.300 0.078 0.000 1.036 155 V CB -0.769 31.115 31.823 0.101 0.000 0.654 155 V HN 0.239 nan 8.190 nan 0.000 0.451 156 Y N 1.941 122.230 120.300 -0.017 0.000 2.165 156 Y HA -0.222 4.333 4.550 0.009 0.000 0.286 156 Y C 2.505 178.359 175.900 -0.077 0.000 1.155 156 Y CA 1.795 59.821 58.100 -0.123 0.000 1.164 156 Y CB -0.469 37.716 38.460 -0.459 0.000 0.978 156 Y HN 0.312 nan 8.280 nan 0.000 0.513 157 N N 0.115 118.796 118.700 -0.032 0.000 2.120 157 N HA -0.174 4.572 4.740 0.010 0.000 0.188 157 N C 1.899 177.363 175.510 -0.075 0.000 1.024 157 N CA 1.374 54.397 53.050 -0.045 0.000 0.852 157 N CB -0.872 37.582 38.487 -0.056 0.000 1.003 157 N HN 0.398 nan 8.380 nan 0.000 0.424 158 L N 0.907 122.089 121.223 -0.068 0.000 2.012 158 L HA -0.005 4.341 4.340 0.010 0.000 0.210 158 L C 1.967 178.747 176.870 -0.150 0.000 1.073 158 L CA 1.902 56.686 54.840 -0.093 0.000 0.748 158 L CB -1.162 40.858 42.059 -0.065 0.000 0.891 158 L HN 0.183 nan 8.230 nan 0.000 0.431 159 G N -1.279 107.457 108.800 -0.107 0.000 2.509 159 G HA2 -0.199 3.767 3.960 0.010 0.000 0.218 159 G HA3 -0.199 3.767 3.960 0.010 0.000 0.218 159 G C 1.632 176.446 174.900 -0.142 0.000 1.124 159 G CA 0.514 45.554 45.100 -0.099 0.000 0.776 159 G HN 0.430 nan 8.290 nan 0.000 0.547 160 R N 0.295 120.668 120.500 -0.212 0.000 2.300 160 R HA 0.117 4.463 4.340 0.010 0.000 0.199 160 R C 1.072 177.255 176.300 -0.195 0.000 0.920 160 R CA 0.411 56.372 56.100 -0.232 0.000 1.046 160 R CB 0.083 30.165 30.300 -0.363 0.000 0.984 160 R HN 0.353 nan 8.270 nan 0.000 0.493 161 T N -1.072 113.370 114.554 -0.185 0.000 2.932 161 T HA -0.047 4.309 4.350 0.010 0.000 0.312 161 T C 1.550 176.143 174.700 -0.177 0.000 1.071 161 T CA 0.053 62.052 62.100 -0.169 0.000 1.128 161 T CB 1.537 70.305 68.868 -0.166 0.000 0.984 161 T HN 0.178 nan 8.240 nan 0.000 0.549 162 S N 2.570 118.181 115.700 -0.150 0.000 2.400 162 S HA -0.156 4.320 4.470 0.010 0.000 0.232 162 S C 1.880 176.391 174.600 -0.148 0.000 1.025 162 S CA 1.104 59.226 58.200 -0.130 0.000 0.993 162 S CB -0.932 62.202 63.200 -0.109 0.000 0.808 162 S HN 0.726 nan 8.310 nan 0.000 0.478 163 I N 1.255 121.724 120.570 -0.168 0.000 2.142 163 I HA -0.135 4.041 4.170 0.010 0.000 0.240 163 I C 2.559 178.524 176.117 -0.253 0.000 1.078 163 I CA 1.213 62.407 61.300 -0.178 0.000 1.343 163 I CB -0.495 37.407 38.000 -0.164 0.000 1.046 163 I HN 0.202 nan 8.210 nan 0.000 0.405 164 V N 0.556 120.259 119.914 -0.352 0.000 2.379 164 V HA -0.225 3.901 4.120 0.010 0.000 0.245 164 V C 2.434 178.108 176.094 -0.701 0.000 1.044 164 V CA 1.636 63.559 62.300 -0.630 0.000 1.036 164 V CB -0.655 30.710 31.823 -0.762 0.000 0.664 164 V HN 0.343 nan 8.190 nan 0.000 0.453 165 K N 0.144 120.313 120.400 -0.385 0.000 2.063 165 K HA -0.167 4.159 4.320 0.010 0.000 0.208 165 K C 2.403 178.986 176.600 -0.029 0.000 1.048 165 K CA 1.840 58.070 56.287 -0.094 0.000 0.928 165 K CB -0.326 32.156 32.500 -0.030 0.000 0.713 165 K HN 0.409 nan 8.250 nan 0.000 0.442 166 S N 0.866 116.510 115.700 -0.092 0.000 2.368 166 S HA -0.122 4.354 4.470 0.010 0.000 0.224 166 S C 2.133 176.708 174.600 -0.042 0.000 1.029 166 S CA 1.126 59.296 58.200 -0.051 0.000 0.988 166 S CB -0.191 62.968 63.200 -0.068 0.000 0.838 166 S HN 0.429 nan 8.310 nan 0.000 0.462 167 A N 1.404 124.152 122.820 -0.120 0.000 1.883 167 A HA -0.148 4.178 4.320 0.010 0.000 0.217 167 A C 1.894 179.500 177.584 0.037 0.000 1.186 167 A CA 1.443 53.419 52.037 -0.102 0.000 0.624 167 A CB -0.912 17.956 19.000 -0.220 0.000 0.822 167 A HN 0.620 nan 8.150 nan 0.000 0.444 168 W N -0.274 121.007 121.300 -0.032 0.000 2.381 168 W HA -0.057 4.609 4.660 0.010 0.000 0.301 168 W C 2.242 178.747 176.519 -0.023 0.000 1.205 168 W CA 1.362 58.691 57.345 -0.026 0.000 1.285 168 W CB -1.076 28.369 29.460 -0.025 0.000 1.133 168 W HN 0.535 nan 8.180 nan 0.000 0.521 169 E N 0.976 121.307 120.200 0.217 0.000 2.118 169 E HA -0.215 4.141 4.350 0.010 0.000 0.195 169 E C 2.112 178.755 176.600 0.072 0.000 0.992 169 E CA 1.732 58.201 56.400 0.115 0.000 0.804 169 E CB -0.282 29.463 29.700 0.076 0.000 0.741 169 E HN 0.343 nan 8.360 nan 0.000 0.458 170 R N -1.288 119.248 120.500 0.061 0.000 2.310 170 R HA 0.191 4.537 4.340 0.010 0.000 0.202 170 R C 0.994 177.318 176.300 0.041 0.000 0.933 170 R CA 0.754 56.875 56.100 0.036 0.000 1.054 170 R CB 0.012 30.321 30.300 0.015 0.000 0.985 170 R HN 0.156 nan 8.270 nan 0.000 0.489 171 G N 0.925 109.766 108.800 0.068 0.000 2.141 171 G HA2 -0.336 3.630 3.960 0.010 0.000 0.231 171 G HA3 -0.336 3.630 3.960 0.010 0.000 0.231 171 G C -0.243 174.696 174.900 0.066 0.000 0.984 171 G CA 0.197 45.334 45.100 0.061 0.000 0.660 171 G HN 0.533 nan 8.290 nan 0.000 0.525 172 Q N 0.515 120.362 119.800 0.079 0.000 2.313 172 Q HA 0.401 4.747 4.340 0.010 0.000 0.266 172 Q C 0.635 176.700 176.000 0.107 0.000 0.989 172 Q CA -0.337 55.501 55.803 0.057 0.000 0.890 172 Q CB 0.394 29.142 28.738 0.016 0.000 1.200 172 Q HN 0.363 nan 8.270 nan 0.000 0.396 173 K N 4.282 124.719 120.400 0.061 0.000 2.383 173 K HA 0.217 4.543 4.320 0.010 0.000 0.286 173 K C -1.478 175.162 176.600 0.067 0.000 1.051 173 K CA -0.214 56.115 56.287 0.070 0.000 0.974 173 K CB 0.261 32.771 32.500 0.018 0.000 0.968 173 K HN 0.470 nan 8.250 nan 0.000 0.475 174 L N 3.497 124.827 121.223 0.179 0.000 2.614 174 L HA 0.301 4.647 4.340 0.010 0.000 0.264 174 L C -1.457 175.614 176.870 0.334 0.000 0.940 174 L CA -0.042 54.900 54.840 0.171 0.000 0.903 174 L CB 1.920 44.025 42.059 0.078 0.000 1.306 174 L HN 0.685 nan 8.230 nan 0.000 0.410 175 S N 5.044 120.891 115.700 0.244 0.000 2.532 175 S HA 0.896 5.372 4.470 0.010 0.000 0.301 175 S C -0.800 173.869 174.600 0.116 0.000 1.083 175 S CA -0.836 57.503 58.200 0.231 0.000 1.025 175 S CB 1.584 64.975 63.200 0.319 0.000 1.056 175 S HN 0.638 nan 8.310 nan 0.000 0.494 176 L N 3.481 124.665 121.223 -0.064 0.000 2.329 176 L HA 0.637 4.983 4.340 0.010 0.000 0.279 176 L C -0.192 176.426 176.870 -0.419 0.000 1.014 176 L CA -0.772 54.003 54.840 -0.108 0.000 0.814 176 L CB 1.357 43.444 42.059 0.046 0.000 1.257 176 L HN 0.730 nan 8.230 nan 0.000 0.424 177 H N 1.272 120.293 119.070 -0.081 0.000 2.895 177 H HA 0.567 5.129 4.556 0.010 0.000 0.373 177 H C -0.587 174.488 175.328 -0.421 0.000 1.174 177 H CA -0.833 55.081 56.048 -0.222 0.000 1.144 177 H CB 2.730 32.232 29.762 -0.433 0.000 1.793 177 H HN 0.746 nan 8.280 nan 0.000 0.551 178 G N 1.782 110.455 108.800 -0.212 0.000 2.782 178 G HA2 0.376 4.342 3.960 0.010 0.000 0.280 178 G HA3 0.376 4.342 3.960 0.010 0.000 0.280 178 G C -1.559 173.399 174.900 0.096 0.000 1.526 178 G CA -0.450 44.563 45.100 -0.144 0.000 1.083 178 G HN 0.281 nan 8.290 nan 0.000 0.552 179 W N 1.339 122.637 121.300 -0.002 0.000 2.820 179 W HA 0.747 5.413 4.660 0.010 0.000 0.350 179 W C -0.691 175.860 176.519 0.053 0.000 1.116 179 W CA -1.350 56.014 57.345 0.031 0.000 1.146 179 W CB 1.947 31.426 29.460 0.032 0.000 1.433 179 W HN 0.284 nan 8.180 nan 0.000 0.561 180 V N 1.970 122.087 119.914 0.337 0.000 2.588 180 V HA 0.310 4.436 4.120 0.010 0.000 0.304 180 V C -1.001 175.272 176.094 0.298 0.000 1.042 180 V CA -1.102 61.340 62.300 0.237 0.000 0.877 180 V CB 1.555 33.445 31.823 0.111 0.000 0.996 180 V HN 0.358 nan 8.190 nan 0.000 0.425 181 Y N 1.333 121.769 120.300 0.225 0.000 2.342 181 Y HA 0.749 5.305 4.550 0.010 0.000 0.334 181 Y C -0.315 175.678 175.900 0.156 0.000 1.067 181 Y CA -1.073 57.143 58.100 0.193 0.000 1.128 181 Y CB 1.184 39.768 38.460 0.207 0.000 1.200 181 Y HN 0.596 nan 8.280 nan 0.000 0.464 182 D N 4.019 124.515 120.400 0.160 0.000 2.280 182 D HA 0.084 4.730 4.640 0.010 0.000 0.243 182 D C 1.145 177.509 176.300 0.107 0.000 1.129 182 D CA -0.305 53.725 54.000 0.050 0.000 0.848 182 D CB 1.918 42.762 40.800 0.073 0.000 1.107 182 D HN 0.679 nan 8.370 nan 0.000 0.471 183 V N 2.460 122.391 119.914 0.028 0.000 2.720 183 V HA -0.164 3.962 4.120 0.010 0.000 0.256 183 V C 1.371 177.498 176.094 0.055 0.000 1.082 183 V CA 1.171 63.535 62.300 0.106 0.000 1.101 183 V CB -0.524 31.339 31.823 0.067 0.000 0.693 183 V HN 0.349 nan 8.190 nan 0.000 0.479 184 N N 1.768 120.480 118.700 0.021 0.000 2.409 184 N HA -0.039 4.707 4.740 0.010 0.000 0.179 184 N C 1.156 176.638 175.510 -0.046 0.000 1.032 184 N CA 1.548 54.594 53.050 -0.005 0.000 0.898 184 N CB -0.100 38.387 38.487 -0.000 0.000 0.971 184 N HN 0.951 nan 8.380 nan 0.000 0.441 185 D N -3.067 117.286 120.400 -0.079 0.000 2.510 185 D HA 0.198 4.844 4.640 0.010 0.000 0.234 185 D C 1.121 177.133 176.300 -0.480 0.000 1.178 185 D CA 0.422 54.250 54.000 -0.286 0.000 0.816 185 D CB -0.295 40.322 40.800 -0.305 0.000 1.143 185 D HN 0.039 nan 8.370 nan 0.000 0.526 186 G N 0.132 108.832 108.800 -0.167 0.000 2.168 186 G HA2 -0.301 3.665 3.960 0.010 0.000 0.263 186 G HA3 -0.301 3.665 3.960 0.010 0.000 0.263 186 G C -0.044 174.817 174.900 -0.064 0.000 0.977 186 G CA 0.219 45.261 45.100 -0.096 0.000 0.659 186 G HN 0.403 nan 8.290 nan 0.000 0.533 187 F N 0.367 120.375 119.950 0.097 0.000 2.427 187 F HA 0.519 5.052 4.527 0.010 0.000 0.352 187 F C 1.315 177.176 175.800 0.101 0.000 1.100 187 F CA -1.119 56.914 58.000 0.055 0.000 1.191 187 F CB 0.766 39.778 39.000 0.021 0.000 1.128 187 F HN -0.111 nan 8.300 nan 0.000 0.533 188 L N 4.391 125.766 121.223 0.254 0.000 2.410 188 L HA 0.261 4.608 4.340 0.010 0.000 0.273 188 L C -0.435 176.447 176.870 0.020 0.000 1.144 188 L CA -0.429 54.507 54.840 0.160 0.000 0.863 188 L CB 0.546 42.609 42.059 0.008 0.000 1.140 188 L HN 0.329 nan 8.230 nan 0.000 0.463 189 V N 2.340 122.301 119.914 0.079 0.000 2.409 189 V HA 0.180 4.306 4.120 0.010 0.000 0.291 189 V C -0.157 175.965 176.094 0.047 0.000 1.020 189 V CA -0.771 61.544 62.300 0.023 0.000 0.848 189 V CB 1.775 33.643 31.823 0.075 0.000 0.990 189 V HN 0.617 nan 8.190 nan 0.000 0.430 190 D N 3.777 124.155 120.400 -0.038 0.000 2.383 190 D HA 0.107 4.753 4.640 0.010 0.000 0.252 190 D C 0.851 177.249 176.300 0.163 0.000 1.166 190 D CA 0.055 54.136 54.000 0.134 0.000 0.879 190 D CB 1.486 42.321 40.800 0.058 0.000 1.164 190 D HN 0.435 nan 8.370 nan 0.000 0.462 191 Q N 2.571 122.508 119.800 0.227 0.000 2.425 191 Q HA 0.161 4.507 4.340 0.010 0.000 0.204 191 Q C 1.350 177.411 176.000 0.101 0.000 0.933 191 Q CA 0.736 56.616 55.803 0.128 0.000 0.939 191 Q CB 0.782 29.588 28.738 0.113 0.000 1.044 191 Q HN 0.841 nan 8.270 nan 0.000 0.513 192 G N -0.157 108.726 108.800 0.139 0.000 2.218 192 G HA2 -0.228 3.738 3.960 0.010 0.000 0.216 192 G HA3 -0.228 3.738 3.960 0.010 0.000 0.216 192 G C 0.115 175.079 174.900 0.108 0.000 0.994 192 G CA 0.075 45.237 45.100 0.102 0.000 0.637 192 G HN 0.193 nan 8.290 nan 0.000 0.505 193 V N 2.765 122.757 119.914 0.130 0.000 2.389 193 V HA 0.709 4.835 4.120 0.010 0.000 0.264 193 V C 0.390 176.561 176.094 0.128 0.000 1.049 193 V CA 0.139 62.524 62.300 0.141 0.000 0.932 193 V CB 1.390 33.325 31.823 0.187 0.000 1.011 193 V HN 0.406 nan 8.190 nan 0.000 0.475 194 M N 5.254 124.915 119.600 0.101 0.000 2.165 194 M HA 0.690 5.176 4.480 0.010 0.000 0.283 194 M C -0.866 175.446 176.300 0.021 0.000 0.978 194 M CA -0.388 54.934 55.300 0.037 0.000 0.948 194 M CB 1.735 34.393 32.600 0.096 0.000 1.599 194 M HN 0.657 nan 8.290 nan 0.000 0.450 195 A N 3.080 125.908 122.820 0.012 0.000 2.343 195 A HA 0.759 5.085 4.320 0.010 0.000 0.316 195 A C 0.427 178.044 177.584 0.055 0.000 1.104 195 A CA -0.304 51.762 52.037 0.048 0.000 0.768 195 A CB 0.743 19.873 19.000 0.216 0.000 1.213 195 A HN 0.860 nan 8.150 nan 0.000 0.456 196 T N -1.950 112.512 114.554 -0.155 0.000 3.091 196 T HA 0.490 4.846 4.350 0.010 0.000 0.277 196 T C 0.305 174.487 174.700 -0.864 0.000 0.996 196 T CA 0.551 62.538 62.100 -0.189 0.000 0.897 196 T CB -0.768 68.046 68.868 -0.090 0.000 1.109 196 T HN 1.848 nan 8.240 nan 0.000 0.534 197 S N -0.462 114.362 115.700 -1.461 0.000 2.627 197 S HA 0.554 5.030 4.470 0.010 0.000 0.268 197 S C 0.193 173.953 174.600 -1.400 0.000 1.130 197 S CA -0.895 56.257 58.200 -1.746 0.000 0.819 197 S CB 1.845 64.608 63.200 -0.729 0.000 1.100 197 S HN 0.038 nan 8.310 nan 0.000 0.465 198 R N 0.770 120.834 120.500 -0.726 0.000 2.092 198 R HA 0.137 4.483 4.340 0.010 0.000 0.231 198 R C 1.962 178.203 176.300 -0.098 0.000 1.119 198 R CA 2.145 58.147 56.100 -0.163 0.000 0.970 198 R CB -0.658 29.676 30.300 0.058 0.000 0.864 198 R HN 0.808 nan 8.270 nan 0.000 0.440 199 E N -0.941 119.176 120.200 -0.140 0.000 2.051 199 E HA -0.164 4.192 4.350 0.010 0.000 0.192 199 E C 1.606 178.170 176.600 -0.060 0.000 0.991 199 E CA 1.888 58.246 56.400 -0.071 0.000 0.799 199 E CB 0.006 29.657 29.700 -0.082 0.000 0.748 199 E HN 0.605 nan 8.360 nan 0.000 0.449 200 T N -0.192 114.282 114.554 -0.134 0.000 2.867 200 T HA -0.145 4.211 4.350 0.010 0.000 0.268 200 T C 1.920 176.616 174.700 -0.007 0.000 1.057 200 T CA 0.679 62.729 62.100 -0.084 0.000 1.136 200 T CB -0.235 68.554 68.868 -0.132 0.000 0.874 200 T HN 0.022 nan 8.240 nan 0.000 0.466 201 L N 1.415 122.639 121.223 0.001 0.000 1.970 201 L HA -0.047 4.300 4.340 0.010 0.000 0.212 201 L C 2.665 179.687 176.870 0.252 0.000 1.071 201 L CA 1.916 56.862 54.840 0.176 0.000 0.751 201 L CB -0.700 41.510 42.059 0.252 0.000 0.889 201 L HN 0.095 nan 8.230 nan 0.000 0.432 202 E N -0.185 120.145 120.200 0.216 0.000 2.051 202 E HA -0.214 4.142 4.350 0.010 0.000 0.192 202 E C 2.376 179.078 176.600 0.171 0.000 0.991 202 E CA 1.876 58.425 56.400 0.249 0.000 0.799 202 E CB -0.363 29.442 29.700 0.175 0.000 0.748 202 E HN 0.590 nan 8.360 nan 0.000 0.449 203 I N 1.206 121.836 120.570 0.100 0.000 2.202 203 I HA -0.239 3.937 4.170 0.010 0.000 0.242 203 I C 2.608 178.757 176.117 0.053 0.000 1.091 203 I CA 1.366 62.701 61.300 0.058 0.000 1.368 203 I CB -0.276 37.740 38.000 0.028 0.000 1.058 203 I HN 0.079 nan 8.210 nan 0.000 0.410 204 S N 0.172 115.917 115.700 0.074 0.000 2.406 204 S HA -0.241 4.235 4.470 0.010 0.000 0.228 204 S C 2.147 176.794 174.600 0.078 0.000 1.020 204 S CA 0.669 58.909 58.200 0.067 0.000 0.965 204 S CB -0.772 62.474 63.200 0.077 0.000 0.798 204 S HN 0.517 nan 8.310 nan 0.000 0.488 205 Y N 2.888 123.189 120.300 0.000 0.000 2.089 205 Y HA -0.063 4.493 4.550 0.010 0.000 0.282 205 Y C 2.503 178.344 175.900 -0.099 0.000 1.139 205 Y CA 1.843 59.895 58.100 -0.080 0.000 1.123 205 Y CB -0.525 37.781 38.460 -0.257 0.000 0.980 205 Y HN 0.153 nan 8.280 nan 0.000 0.493 206 R N 0.054 120.424 120.500 -0.216 0.000 2.080 206 R HA -0.206 4.140 4.340 0.010 0.000 0.236 206 R C 1.970 178.152 176.300 -0.196 0.000 1.137 206 R CA 1.606 57.556 56.100 -0.251 0.000 0.943 206 R CB -0.613 29.648 30.300 -0.065 0.000 0.846 206 R HN 0.383 nan 8.270 nan 0.000 0.431 207 N N 0.776 119.414 118.700 -0.104 0.000 2.061 207 N HA -0.202 4.544 4.740 0.010 0.000 0.193 207 N C 1.687 177.139 175.510 -0.096 0.000 1.030 207 N CA 1.876 54.882 53.050 -0.073 0.000 0.856 207 N CB -0.525 37.944 38.487 -0.029 0.000 1.023 207 N HN 0.275 nan 8.380 nan 0.000 0.424 208 A N 0.866 123.617 122.820 -0.116 0.000 1.902 208 A HA -0.082 4.244 4.320 0.010 0.000 0.217 208 A C 2.090 179.578 177.584 -0.161 0.000 1.181 208 A CA 0.977 52.952 52.037 -0.104 0.000 0.623 208 A CB -0.436 18.526 19.000 -0.063 0.000 0.818 208 A HN 0.132 nan 8.150 nan 0.000 0.443 209 I N 0.096 120.497 120.570 -0.282 0.000 2.202 209 I HA -0.212 3.964 4.170 0.010 0.000 0.242 209 I C 2.956 178.983 176.117 -0.150 0.000 1.091 209 I CA 1.288 62.432 61.300 -0.260 0.000 1.368 209 I CB -1.686 36.098 38.000 -0.361 0.000 1.058 209 I HN 0.356 nan 8.210 nan 0.000 0.410 210 A N 0.624 123.364 122.820 -0.133 0.000 1.883 210 A HA -0.246 4.080 4.320 0.010 0.000 0.217 210 A C 2.473 180.014 177.584 -0.071 0.000 1.186 210 A CA 1.719 53.708 52.037 -0.080 0.000 0.624 210 A CB -0.526 18.434 19.000 -0.066 0.000 0.822 210 A HN 0.217 nan 8.150 nan 0.000 0.444 211 R N -0.347 120.109 120.500 -0.073 0.000 2.066 211 R HA -0.022 4.324 4.340 0.010 0.000 0.232 211 R C 1.889 178.150 176.300 -0.064 0.000 1.131 211 R CA 1.133 57.199 56.100 -0.057 0.000 0.955 211 R CB -0.988 29.285 30.300 -0.046 0.000 0.851 211 R HN 0.431 nan 8.270 nan 0.000 0.432 212 L N 0.857 122.030 121.223 -0.083 0.000 2.265 212 L HA -0.047 4.299 4.340 0.010 0.000 0.215 212 L C 1.696 178.507 176.870 -0.099 0.000 1.117 212 L CA 1.488 56.272 54.840 -0.093 0.000 0.782 212 L CB -0.923 41.062 42.059 -0.124 0.000 0.914 212 L HN 0.103 nan 8.230 nan 0.000 0.441 213 S N -0.849 114.793 115.700 -0.096 0.000 2.593 213 S HA 0.197 4.673 4.470 0.010 0.000 0.217 213 S C 0.947 175.498 174.600 -0.081 0.000 0.966 213 S CA -0.230 57.910 58.200 -0.100 0.000 0.914 213 S CB 0.079 63.222 63.200 -0.095 0.000 0.776 213 S HN 0.217 nan 8.310 nan 0.000 0.523 214 I N 3.078 123.609 120.570 -0.064 0.000 2.347 214 I HA 0.155 4.331 4.170 0.010 0.000 0.294 214 I C -0.413 175.674 176.117 -0.050 0.000 1.090 214 I CA -0.068 61.202 61.300 -0.051 0.000 1.314 214 I CB 0.299 38.275 38.000 -0.040 0.000 1.423 214 I HN 0.016 nan 8.210 nan 0.000 0.503 215 L N 5.806 126.999 121.223 -0.049 0.000 2.334 215 L HA 0.352 4.698 4.340 0.010 0.000 0.277 215 L C 0.333 177.182 176.870 -0.034 0.000 1.075 215 L CA -0.852 53.960 54.840 -0.046 0.000 0.804 215 L CB 0.523 42.553 42.059 -0.049 0.000 1.174 215 L HN 0.491 nan 8.230 nan 0.000 0.438 216 D N 1.504 121.885 120.400 -0.031 0.000 2.362 216 D HA -0.013 4.633 4.640 0.010 0.000 0.238 216 D C 0.017 176.304 176.300 -0.022 0.000 1.212 216 D CA -0.078 53.907 54.000 -0.024 0.000 0.902 216 D CB 0.777 41.564 40.800 -0.022 0.000 1.180 216 D HN 0.428 nan 8.370 nan 0.000 0.445 217 E N 0.859 121.048 120.200 -0.017 0.000 2.443 217 E HA -0.030 4.326 4.350 0.010 0.000 0.310 217 E C 0.121 176.713 176.600 -0.014 0.000 1.202 217 E CA 0.249 56.640 56.400 -0.015 0.000 1.301 217 E CB -0.678 29.015 29.700 -0.012 0.000 1.104 217 E HN 0.347 nan 8.360 nan 0.000 0.487 218 E N 1.055 121.245 120.200 -0.017 0.000 4.170 218 E HA 0.071 4.427 4.350 0.010 0.000 0.215 218 E C -0.481 176.108 176.600 -0.017 0.000 1.119 218 E CA -0.528 55.862 56.400 -0.016 0.000 1.396 218 E CB 0.146 29.836 29.700 -0.017 0.000 1.182 218 E HN 0.103 nan 8.360 nan 0.000 0.438 219 N N 2.787 121.478 118.700 -0.016 0.000 2.487 219 N HA 0.316 5.062 4.740 0.010 0.000 0.292 219 N C 0.829 176.333 175.510 -0.011 0.000 1.108 219 N CA 0.027 53.066 53.050 -0.017 0.000 0.956 219 N CB 1.417 39.893 38.487 -0.019 0.000 1.176 219 N HN 0.482 nan 8.380 nan 0.000 0.484 220 I N 0.000 120.564 120.570 -0.009 0.000 2.984 220 I HA 0.000 4.176 4.170 0.010 0.000 0.288 220 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 220 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 220 I HN 0.000 nan 8.210 nan 0.000 0.494