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 3e3g_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMXX XXXXXXXXXX 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 RLSILDEEN 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 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 D N 1.689 122.102 120.400 0.022 0.000 2.333 2 D HA -0.007 4.633 4.640 -0.000 0.000 0.208 2 D C 0.955 177.275 176.300 0.033 0.000 0.984 2 D CA 0.805 54.821 54.000 0.027 0.000 0.873 2 D CB 0.270 41.081 40.800 0.018 0.000 0.935 2 D HN 0.593 nan 8.370 nan 0.000 0.521 3 K N 0.197 120.612 120.400 0.025 0.000 2.032 3 K HA -0.086 4.234 4.320 -0.000 0.000 0.209 3 K C 2.078 178.695 176.600 0.030 0.000 1.048 3 K CA 0.963 57.261 56.287 0.018 0.000 0.927 3 K CB 0.058 32.562 32.500 0.006 0.000 0.712 3 K HN 0.161 nan 8.250 nan 0.000 0.441 4 I N 1.373 121.975 120.570 0.054 0.000 2.353 4 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 4 I C 1.993 178.237 176.117 0.212 0.000 1.119 4 I CA 1.385 62.748 61.300 0.104 0.000 1.417 4 I CB -0.695 37.384 38.000 0.132 0.000 1.078 4 I HN 0.142 nan 8.210 nan 0.000 0.421 5 K N 0.413 120.910 120.400 0.162 0.000 2.057 5 K HA -0.247 4.073 4.320 -0.000 0.000 0.207 5 K C 2.117 178.803 176.600 0.143 0.000 1.049 5 K CA 1.391 57.774 56.287 0.160 0.000 0.931 5 K CB -0.137 32.407 32.500 0.072 0.000 0.714 5 K HN 0.119 nan 8.250 nan 0.000 0.440 6 Q N 1.386 121.238 119.800 0.086 0.000 2.084 6 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 6 Q C 1.874 177.910 176.000 0.059 0.000 0.978 6 Q CA 1.397 57.237 55.803 0.061 0.000 0.844 6 Q CB -0.303 28.454 28.738 0.032 0.000 0.898 6 Q HN 0.345 nan 8.270 nan 0.000 0.426 7 L N -0.830 120.412 121.223 0.031 0.000 2.012 7 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 7 L C 1.867 178.704 176.870 -0.054 0.000 1.073 7 L CA 1.367 56.174 54.840 -0.055 0.000 0.748 7 L CB -0.277 41.697 42.059 -0.141 0.000 0.891 7 L HN 0.279 nan 8.230 nan 0.000 0.431 8 F N -0.299 119.668 119.950 0.029 0.000 2.269 8 F HA -0.174 4.353 4.527 0.000 0.000 0.301 8 F C 2.440 178.296 175.800 0.092 0.000 1.082 8 F CA 1.077 59.111 58.000 0.058 0.000 1.360 8 F CB -0.716 38.309 39.000 0.042 0.000 1.041 8 F HN 0.165 nan 8.300 nan 0.000 0.512 9 A N 0.304 123.264 122.820 0.234 0.000 1.855 9 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 9 A C 2.154 179.845 177.584 0.178 0.000 1.191 9 A CA 1.805 53.945 52.037 0.173 0.000 0.613 9 A CB -0.792 18.272 19.000 0.106 0.000 0.829 9 A HN 0.309 nan 8.150 nan 0.000 0.442 10 N N 0.614 119.387 118.700 0.122 0.000 2.094 10 N HA -0.194 4.546 4.740 -0.000 0.000 0.191 10 N C 1.672 177.282 175.510 0.166 0.000 1.023 10 N CA 1.511 54.625 53.050 0.106 0.000 0.857 10 N CB -0.736 37.766 38.487 0.025 0.000 1.013 10 N HN 0.729 nan 8.380 nan 0.000 0.426 11 N N -0.149 118.644 118.700 0.154 0.000 2.080 11 N HA -0.192 4.548 4.740 -0.000 0.000 0.189 11 N C 1.787 177.498 175.510 0.335 0.000 1.036 11 N CA 0.818 53.997 53.050 0.215 0.000 0.846 11 N CB -0.290 38.265 38.487 0.115 0.000 1.015 11 N HN 0.227 nan 8.380 nan 0.000 0.423 12 Y N 1.435 121.855 120.300 0.200 0.000 2.207 12 Y HA -0.207 4.343 4.550 -0.000 0.000 0.287 12 Y C 3.046 179.022 175.900 0.127 0.000 1.156 12 Y CA 2.041 60.236 58.100 0.159 0.000 1.182 12 Y CB -0.436 38.102 38.460 0.129 0.000 0.979 12 Y HN 0.114 nan 8.280 nan 0.000 0.521 13 S N -0.728 115.153 115.700 0.302 0.000 2.345 13 S HA -0.262 4.208 4.470 -0.000 0.000 0.219 13 S C 1.849 176.534 174.600 0.141 0.000 1.031 13 S CA 1.391 59.712 58.200 0.203 0.000 0.984 13 S CB -0.967 62.345 63.200 0.186 0.000 0.874 13 S HN 0.714 nan 8.310 nan 0.000 0.451 14 W N 2.282 123.589 121.300 0.010 0.000 2.335 14 W HA -0.099 4.561 4.660 -0.000 0.000 0.311 14 W C 2.300 178.792 176.519 -0.045 0.000 1.213 14 W CA 1.957 59.292 57.345 -0.017 0.000 1.274 14 W CB -0.820 28.629 29.460 -0.019 0.000 1.148 14 W HN 0.350 nan 8.180 nan 0.000 0.498 15 A N -0.311 122.460 122.820 -0.081 0.000 2.067 15 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 15 A C 1.853 179.182 177.584 -0.424 0.000 1.158 15 A CA 1.909 53.683 52.037 -0.438 0.000 0.661 15 A CB -0.721 18.238 19.000 -0.069 0.000 0.801 15 A HN 0.493 nan 8.150 nan 0.000 0.452 16 Q N 0.469 120.081 119.800 -0.313 0.000 2.123 16 Q HA -0.041 4.299 4.340 -0.000 0.000 0.196 16 Q C 1.468 177.339 176.000 -0.215 0.000 0.958 16 Q CA 1.137 56.782 55.803 -0.263 0.000 0.841 16 Q CB -0.170 28.449 28.738 -0.198 0.000 0.915 16 Q HN 0.729 nan 8.270 nan 0.000 0.455 17 R N -0.101 120.276 120.500 -0.206 0.000 4.886 17 R HA 0.262 4.602 4.340 -0.000 0.000 0.181 17 R C -0.630 175.514 176.300 -0.260 0.000 1.989 17 R CA 0.074 56.066 56.100 -0.181 0.000 1.623 17 R CB -0.410 29.817 30.300 -0.123 0.000 1.383 17 R HN 0.089 nan 8.270 nan 0.000 0.847 35 P HA 0.538 nan 4.420 nan 0.000 0.279 35 P C -0.275 176.816 177.300 -0.349 0.000 1.252 35 P CA -0.369 62.578 63.100 -0.255 0.000 0.811 35 P CB 0.812 32.534 31.700 0.037 0.000 1.035 36 H N -1.731 117.312 119.070 -0.045 0.000 2.893 36 H HA 0.279 4.835 4.556 0.000 0.000 0.270 36 H C -0.527 174.507 175.328 -0.490 0.000 1.095 36 H CA 0.004 55.856 56.048 -0.326 0.000 1.186 36 H CB 0.077 29.523 29.762 -0.527 0.000 1.562 36 H HN 0.325 nan 8.280 nan 0.000 0.536 37 Y N 0.772 121.234 120.300 0.270 0.000 2.406 37 Y HA 0.314 4.864 4.550 -0.000 0.000 0.340 37 Y C -0.952 175.143 175.900 0.325 0.000 0.975 37 Y CA -1.356 56.931 58.100 0.312 0.000 1.056 37 Y CB 1.784 40.439 38.460 0.324 0.000 1.210 37 Y HN -0.071 nan 8.280 nan 0.000 0.448 38 L N 4.241 125.732 121.223 0.448 0.000 2.275 38 L HA 0.430 4.770 4.340 -0.000 0.000 0.288 38 L C -1.300 175.813 176.870 0.405 0.000 1.046 38 L CA -0.794 54.304 54.840 0.430 0.000 0.805 38 L CB 0.617 42.876 42.059 0.333 0.000 1.193 38 L HN 0.782 nan 8.230 nan 0.000 0.426 39 W N 8.293 129.701 121.300 0.179 0.000 2.318 39 W HA 0.450 5.110 4.660 -0.000 0.000 0.315 39 W C -1.431 175.149 176.519 0.102 0.000 1.033 39 W CA -0.829 56.582 57.345 0.110 0.000 1.275 39 W CB 1.434 30.949 29.460 0.091 0.000 1.250 39 W HN 0.403 nan 8.180 nan 0.000 0.421 40 I N 6.276 126.826 120.570 -0.032 0.000 2.312 40 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 40 I C 0.335 176.414 176.117 -0.063 0.000 1.008 40 I CA -0.104 61.226 61.300 0.050 0.000 1.226 40 I CB 0.852 38.887 38.000 0.058 0.000 1.371 40 I HN 0.391 nan 8.210 nan 0.000 0.468 41 A N 5.225 128.103 122.820 0.096 0.000 2.504 41 A HA 0.667 4.987 4.320 -0.000 0.000 0.285 41 A C -1.126 176.536 177.584 0.130 0.000 1.261 41 A CA -0.518 51.603 52.037 0.141 0.000 0.741 41 A CB 1.433 20.665 19.000 0.387 0.000 1.327 41 A HN 0.682 nan 8.150 nan 0.000 0.441 42 C N -0.371 119.040 119.300 0.185 0.000 2.405 42 C HA 0.555 5.015 4.460 -0.000 0.000 0.365 42 C C 1.927 176.981 174.990 0.106 0.000 1.233 42 C CA 0.300 59.415 59.018 0.161 0.000 2.230 42 C CB 0.683 28.589 27.740 0.277 0.000 2.443 42 C HN 0.804 nan 8.230 nan 0.000 0.556 43 S N 2.346 118.076 115.700 0.050 0.000 2.419 43 S HA -0.133 4.337 4.470 -0.000 0.000 0.233 43 S C 1.385 175.999 174.600 0.023 0.000 1.016 43 S CA 1.531 59.732 58.200 0.002 0.000 0.974 43 S CB -0.261 62.913 63.200 -0.043 0.000 0.786 43 S HN 0.838 nan 8.310 nan 0.000 0.492 44 D N 1.069 121.518 120.400 0.082 0.000 2.106 44 D HA -0.086 4.554 4.640 -0.000 0.000 0.191 44 D C 0.868 177.153 176.300 -0.024 0.000 0.997 44 D CA 1.198 55.237 54.000 0.066 0.000 0.834 44 D CB -0.385 40.529 40.800 0.191 0.000 0.956 44 D HN 0.283 nan 8.370 nan 0.000 0.448 45 S N -0.510 115.152 115.700 -0.065 0.000 3.884 45 S HA -0.171 4.299 4.470 -0.000 0.000 0.374 45 S C 1.105 175.659 174.600 -0.078 0.000 0.971 45 S CA 0.111 58.283 58.200 -0.047 0.000 1.152 45 S CB -0.516 62.671 63.200 -0.022 0.000 0.877 45 S HN 0.166 nan 8.310 nan 0.000 0.491 46 R N 0.504 120.916 120.500 -0.146 0.000 2.126 46 R HA 0.007 4.347 4.340 -0.000 0.000 0.224 46 R C 1.114 177.392 176.300 -0.037 0.000 1.128 46 R CA 1.701 57.757 56.100 -0.073 0.000 0.895 46 R CB -0.954 29.311 30.300 -0.058 0.000 0.817 46 R HN 0.450 nan 8.270 nan 0.000 0.435 47 V N 4.299 124.202 119.914 -0.020 0.000 2.432 47 V HA 0.191 4.311 4.120 -0.000 0.000 0.275 47 V C -2.029 173.980 176.094 -0.142 0.000 1.043 47 V CA -1.744 60.472 62.300 -0.139 0.000 0.925 47 V CB 1.115 32.752 31.823 -0.310 0.000 0.985 47 V HN 0.211 nan 8.190 nan 0.000 0.466 48 P HA 0.187 nan 4.420 nan 0.000 0.270 48 P C 0.644 177.785 177.300 -0.265 0.000 1.223 48 P CA -0.108 62.892 63.100 -0.167 0.000 0.785 48 P CB 0.780 32.381 31.700 -0.165 0.000 0.923 49 A N 1.489 124.074 122.820 -0.390 0.000 1.902 49 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 49 A C 2.140 179.330 177.584 -0.656 0.000 1.181 49 A CA 1.779 53.331 52.037 -0.809 0.000 0.623 49 A CB -1.307 16.750 19.000 -1.572 0.000 0.818 49 A HN 0.676 nan 8.150 nan 0.000 0.443 50 E N -0.308 119.623 120.200 -0.447 0.000 2.085 50 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 50 E C 2.077 178.529 176.600 -0.246 0.000 0.994 50 E CA 1.710 57.927 56.400 -0.305 0.000 0.801 50 E CB -0.100 29.478 29.700 -0.204 0.000 0.743 50 E HN 0.643 nan 8.360 nan 0.000 0.453 51 K N 0.273 120.535 120.400 -0.231 0.000 2.025 51 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 51 K C 2.248 178.718 176.600 -0.218 0.000 1.049 51 K CA 0.893 57.063 56.287 -0.195 0.000 0.933 51 K CB -0.096 32.297 32.500 -0.179 0.000 0.714 51 K HN 0.137 nan 8.250 nan 0.000 0.438 52 L N 0.686 121.747 121.223 -0.270 0.000 2.043 52 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 52 L C 2.434 179.194 176.870 -0.183 0.000 1.075 52 L CA 2.076 56.765 54.840 -0.251 0.000 0.752 52 L CB -0.512 41.402 42.059 -0.241 0.000 0.891 52 L HN 0.512 nan 8.230 nan 0.000 0.432 53 T N -5.453 108.965 114.554 -0.228 0.000 3.022 53 T HA -0.009 4.341 4.350 -0.000 0.000 0.250 53 T C 0.983 175.590 174.700 -0.154 0.000 1.060 53 T CA 0.230 62.224 62.100 -0.177 0.000 1.013 53 T CB -0.294 68.411 68.868 -0.272 0.000 0.982 53 T HN 0.437 nan 8.240 nan 0.000 0.508 54 N N 0.758 119.363 118.700 -0.157 0.000 2.727 54 N HA -0.139 4.601 4.740 -0.000 0.000 0.249 54 N C -0.874 174.577 175.510 -0.098 0.000 1.048 54 N CA -0.158 52.824 53.050 -0.114 0.000 0.714 54 N CB -1.176 37.259 38.487 -0.087 0.000 0.959 54 N HN 0.546 nan 8.380 nan 0.000 0.544 55 L N 0.758 121.905 121.223 -0.128 0.000 2.379 55 L HA 0.321 4.661 4.340 -0.000 0.000 0.269 55 L C 0.857 177.696 176.870 -0.051 0.000 1.084 55 L CA -0.664 54.123 54.840 -0.089 0.000 0.802 55 L CB 1.039 43.012 42.059 -0.144 0.000 1.175 55 L HN 0.133 nan 8.230 nan 0.000 0.448 56 E N 2.781 122.980 120.200 -0.001 0.000 2.373 56 E HA 0.195 4.545 4.350 -0.000 0.000 0.263 56 E C -2.204 174.402 176.600 0.011 0.000 1.073 56 E CA -1.821 54.584 56.400 0.008 0.000 0.894 56 E CB 0.264 29.982 29.700 0.029 0.000 1.008 56 E HN 0.263 nan 8.360 nan 0.000 0.420 57 P HA -0.042 nan 4.420 nan 0.000 0.261 57 P C 0.625 177.941 177.300 0.026 0.000 1.183 57 P CA 0.830 63.939 63.100 0.015 0.000 0.761 57 P CB 0.293 32.009 31.700 0.026 0.000 0.785 58 G N 3.143 111.962 108.800 0.032 0.000 2.179 58 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.220 58 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.220 58 G C 0.926 175.848 174.900 0.036 0.000 0.990 58 G CA -0.223 44.901 45.100 0.042 0.000 0.646 58 G HN 0.492 nan 8.290 nan 0.000 0.517 59 E N -0.265 119.971 120.200 0.060 0.000 2.216 59 E HA 0.128 4.478 4.350 -0.000 0.000 0.192 59 E C 1.238 177.990 176.600 0.255 0.000 0.988 59 E CA 0.472 56.947 56.400 0.126 0.000 0.834 59 E CB 0.175 30.009 29.700 0.224 0.000 0.772 59 E HN 0.573 nan 8.360 nan 0.000 0.479 60 L N 1.019 122.356 121.223 0.190 0.000 2.295 60 L HA 0.286 4.626 4.340 -0.000 0.000 0.285 60 L C -0.389 176.659 176.870 0.298 0.000 1.035 60 L CA -0.731 54.254 54.840 0.241 0.000 0.806 60 L CB 0.858 42.952 42.059 0.058 0.000 1.214 60 L HN -0.123 nan 8.230 nan 0.000 0.426 61 F N 3.801 123.861 119.950 0.184 0.000 2.411 61 F HA 0.555 5.082 4.527 -0.000 0.000 0.352 61 F C -0.426 175.504 175.800 0.217 0.000 1.123 61 F CA -0.651 57.452 58.000 0.171 0.000 1.044 61 F CB 1.343 40.444 39.000 0.169 0.000 1.135 61 F HN -0.013 nan 8.300 nan 0.000 0.461 62 V N 5.704 125.525 119.914 -0.154 0.000 2.495 62 V HA 0.304 4.424 4.120 -0.000 0.000 0.298 62 V C -1.076 174.993 176.094 -0.041 0.000 1.031 62 V CA -0.796 61.510 62.300 0.010 0.000 0.871 62 V CB 1.523 33.355 31.823 0.015 0.000 0.988 62 V HN 0.740 nan 8.190 nan 0.000 0.432 63 H N 4.537 123.606 119.070 -0.003 0.000 2.489 63 H HA 0.697 5.253 4.556 -0.000 0.000 0.343 63 H C -0.495 174.868 175.328 0.059 0.000 1.086 63 H CA -0.592 55.452 56.048 -0.008 0.000 1.198 63 H CB 1.194 30.962 29.762 0.010 0.000 1.490 63 H HN 0.581 nan 8.280 nan 0.000 0.504 64 R N 3.811 124.044 120.500 -0.445 0.000 2.513 64 R HA 0.324 4.664 4.340 -0.000 0.000 0.301 64 R C -1.021 175.013 176.300 -0.444 0.000 0.968 64 R CA -1.042 54.883 56.100 -0.292 0.000 0.872 64 R CB 1.375 31.606 30.300 -0.115 0.000 1.177 64 R HN 0.881 nan 8.270 nan 0.000 0.444 65 N N -0.876 117.685 118.700 -0.232 0.000 2.732 65 N HA 0.191 4.931 4.740 -0.000 0.000 0.259 65 N C -1.126 174.409 175.510 0.042 0.000 1.402 65 N CA -0.861 52.116 53.050 -0.121 0.000 0.829 65 N CB 1.041 39.551 38.487 0.038 0.000 1.495 65 N HN 0.099 nan 8.380 nan 0.000 0.511 66 V N 0.629 120.570 119.914 0.045 0.000 2.450 66 V HA 0.425 4.545 4.120 -0.000 0.000 0.281 66 V C 1.087 177.362 176.094 0.302 0.000 1.019 66 V CA 0.631 63.011 62.300 0.133 0.000 1.062 66 V CB -0.542 31.303 31.823 0.037 0.000 0.979 66 V HN 1.227 nan 8.190 nan 0.000 0.477 67 A N 5.384 128.298 122.820 0.157 0.000 2.925 67 A HA -0.193 4.127 4.320 -0.000 0.000 0.265 67 A C 0.899 178.531 177.584 0.079 0.000 1.419 67 A CA 0.640 52.727 52.037 0.083 0.000 0.807 67 A CB -2.170 16.871 19.000 0.068 0.000 1.043 67 A HN 1.986 nan 8.150 nan 0.000 0.600 68 N N -1.602 117.166 118.700 0.114 0.000 2.678 68 N HA -0.240 4.500 4.740 -0.000 0.000 0.268 68 N C -0.261 175.288 175.510 0.066 0.000 1.010 68 N CA 1.605 54.710 53.050 0.092 0.000 0.784 68 N CB -1.297 37.216 38.487 0.043 0.000 0.905 68 N HN 0.915 nan 8.380 nan 0.000 0.552 69 Q N -0.032 119.836 119.800 0.114 0.000 2.222 69 Q HA 0.559 4.899 4.340 -0.000 0.000 0.252 69 Q C -0.173 175.814 176.000 -0.022 0.000 0.926 69 Q CA -0.845 54.940 55.803 -0.030 0.000 0.899 69 Q CB 2.247 30.848 28.738 -0.228 0.000 1.250 69 Q HN 0.249 nan 8.270 nan 0.000 0.441 70 V N 3.973 123.810 119.914 -0.128 0.000 2.266 70 V HA 0.314 4.434 4.120 -0.000 0.000 0.271 70 V C -0.206 175.713 176.094 -0.291 0.000 1.032 70 V CA -0.330 61.884 62.300 -0.144 0.000 0.806 70 V CB 0.463 32.224 31.823 -0.103 0.000 1.052 70 V HN 0.642 nan 8.190 nan 0.000 0.449 71 I N 3.696 124.039 120.570 -0.379 0.000 2.428 71 I HA 0.276 4.446 4.170 -0.000 0.000 0.289 71 I C 1.670 177.592 176.117 -0.326 0.000 1.019 71 I CA -0.511 60.443 61.300 -0.578 0.000 1.351 71 I CB 1.081 38.606 38.000 -0.791 0.000 1.412 71 I HN 0.596 nan 8.210 nan 0.000 0.513 72 H N 3.218 122.164 119.070 -0.207 0.000 2.390 72 H HA -0.127 4.429 4.556 -0.000 0.000 0.298 72 H C 1.584 176.843 175.328 -0.114 0.000 1.106 72 H CA 2.030 57.994 56.048 -0.139 0.000 1.297 72 H CB -0.310 29.393 29.762 -0.098 0.000 1.375 72 H HN 0.667 nan 8.280 nan 0.000 0.509 73 T N -1.855 112.712 114.554 0.022 0.000 3.182 73 T HA 0.066 4.416 4.350 -0.000 0.000 0.277 73 T C 0.153 174.881 174.700 0.047 0.000 1.013 73 T CA -0.454 61.664 62.100 0.031 0.000 0.900 73 T CB 0.168 69.079 68.868 0.072 0.000 1.098 73 T HN -0.032 nan 8.240 nan 0.000 0.543 74 D N 0.944 121.352 120.400 0.013 0.000 2.344 74 D HA 0.216 4.856 4.640 -0.000 0.000 0.253 74 D C 0.539 176.899 176.300 0.099 0.000 1.255 74 D CA -1.088 52.976 54.000 0.106 0.000 0.894 74 D CB 0.000 40.878 40.800 0.130 0.000 1.067 74 D HN 0.164 nan 8.370 nan 0.000 0.492 75 F N 3.735 123.715 119.950 0.050 0.000 2.134 75 F HA -0.219 4.308 4.527 0.000 0.000 0.299 75 F C 2.149 177.956 175.800 0.013 0.000 1.097 75 F CA 1.094 59.109 58.000 0.025 0.000 1.264 75 F CB -0.027 38.989 39.000 0.028 0.000 1.001 75 F HN 0.419 nan 8.300 nan 0.000 0.479 76 N N 0.254 119.115 118.700 0.267 0.000 2.007 76 N HA -0.288 4.452 4.740 -0.000 0.000 0.197 76 N C 2.211 177.713 175.510 -0.014 0.000 1.050 76 N CA 2.066 55.211 53.050 0.158 0.000 0.856 76 N CB -1.164 37.429 38.487 0.177 0.000 1.050 76 N HN 0.443 nan 8.380 nan 0.000 0.423 77 C N 0.845 120.086 119.300 -0.097 0.000 2.440 77 C HA 0.100 4.560 4.460 -0.000 0.000 0.278 77 C C 2.845 177.714 174.990 -0.201 0.000 1.295 77 C CA 0.099 58.905 59.018 -0.354 0.000 1.738 77 C CB -1.431 26.179 27.740 -0.218 0.000 1.987 77 C HN 0.479 nan 8.230 nan 0.000 0.492 78 L N 0.525 121.663 121.223 -0.141 0.000 2.083 78 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 78 L C 2.765 179.550 176.870 -0.143 0.000 1.083 78 L CA 1.939 56.678 54.840 -0.168 0.000 0.752 78 L CB -1.305 40.608 42.059 -0.244 0.000 0.899 78 L HN 0.413 nan 8.230 nan 0.000 0.433 79 S N -0.496 115.138 115.700 -0.111 0.000 2.348 79 S HA -0.142 4.328 4.470 -0.000 0.000 0.221 79 S C 2.078 176.723 174.600 0.076 0.000 1.033 79 S CA 1.112 59.310 58.200 -0.004 0.000 1.010 79 S CB -0.133 63.139 63.200 0.120 0.000 0.891 79 S HN 0.186 nan 8.310 nan 0.000 0.442 80 V N 1.550 121.495 119.914 0.052 0.000 2.282 80 V HA -0.193 3.927 4.120 -0.000 0.000 0.249 80 V C 2.300 178.527 176.094 0.220 0.000 1.057 80 V CA 1.729 64.131 62.300 0.170 0.000 1.032 80 V CB -0.807 31.015 31.823 -0.001 0.000 0.645 80 V HN 0.332 nan 8.190 nan 0.000 0.447 81 V N -0.388 119.559 119.914 0.056 0.000 2.295 81 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 81 V C 2.508 178.608 176.094 0.009 0.000 1.049 81 V CA 2.261 64.574 62.300 0.022 0.000 1.024 81 V CB -0.673 31.112 31.823 -0.064 0.000 0.648 81 V HN 0.579 nan 8.190 nan 0.000 0.447 82 Q N -0.689 119.110 119.800 -0.002 0.000 2.084 82 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 82 Q C 2.230 178.252 176.000 0.036 0.000 0.978 82 Q CA 2.202 57.997 55.803 -0.014 0.000 0.844 82 Q CB -0.389 28.331 28.738 -0.030 0.000 0.898 82 Q HN 0.734 nan 8.270 nan 0.000 0.426 83 Y N 0.679 120.970 120.300 -0.015 0.000 2.145 83 Y HA -0.193 4.357 4.550 -0.000 0.000 0.286 83 Y C 2.202 178.040 175.900 -0.104 0.000 1.145 83 Y CA 1.978 60.063 58.100 -0.024 0.000 1.148 83 Y CB -0.593 37.901 38.460 0.056 0.000 0.981 83 Y HN 0.188 nan 8.280 nan 0.000 0.507 84 A N -0.859 121.916 122.820 -0.074 0.000 1.902 84 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 84 A C 2.322 179.785 177.584 -0.203 0.000 1.181 84 A CA 2.177 54.082 52.037 -0.219 0.000 0.623 84 A CB -1.235 17.791 19.000 0.043 0.000 0.818 84 A HN 0.335 nan 8.150 nan 0.000 0.443 85 V N 0.202 120.036 119.914 -0.133 0.000 2.300 85 V HA -0.134 3.986 4.120 -0.000 0.000 0.241 85 V C 2.090 178.096 176.094 -0.147 0.000 1.034 85 V CA 2.084 64.303 62.300 -0.135 0.000 1.021 85 V CB -0.754 30.987 31.823 -0.137 0.000 0.662 85 V HN 0.466 nan 8.190 nan 0.000 0.458 86 D N -0.125 120.193 120.400 -0.137 0.000 2.149 86 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 86 D C 1.931 178.137 176.300 -0.157 0.000 0.972 86 D CA 1.137 55.064 54.000 -0.122 0.000 0.835 86 D CB 0.002 40.751 40.800 -0.084 0.000 0.966 86 D HN 0.353 nan 8.370 nan 0.000 0.476 87 V N 0.202 119.965 119.914 -0.252 0.000 2.599 87 V HA 0.033 4.153 4.120 -0.000 0.000 0.237 87 V C 2.368 178.227 176.094 -0.393 0.000 1.081 87 V CA 0.375 62.477 62.300 -0.330 0.000 1.107 87 V CB -0.336 31.218 31.823 -0.449 0.000 0.808 87 V HN 0.074 nan 8.190 nan 0.000 0.486 88 L N 0.099 120.992 121.223 -0.551 0.000 2.376 88 L HA 0.037 4.377 4.340 -0.000 0.000 0.219 88 L C 1.014 177.735 176.870 -0.247 0.000 1.133 88 L CA 0.489 55.065 54.840 -0.440 0.000 0.816 88 L CB -0.318 41.387 42.059 -0.591 0.000 0.933 88 L HN 0.336 nan 8.230 nan 0.000 0.449 89 K N -0.374 119.902 120.400 -0.207 0.000 3.160 89 K HA -0.169 4.151 4.320 -0.000 0.000 0.280 89 K C -0.012 176.528 176.600 -0.100 0.000 1.154 89 K CA 0.696 56.906 56.287 -0.129 0.000 0.822 89 K CB -2.550 29.893 32.500 -0.095 0.000 1.239 89 K HN 0.333 nan 8.250 nan 0.000 0.489 90 I N 1.543 122.044 120.570 -0.114 0.000 2.683 90 I HA -0.096 4.074 4.170 -0.000 0.000 0.286 90 I C 1.533 177.610 176.117 -0.066 0.000 1.175 90 I CA 0.728 61.992 61.300 -0.060 0.000 1.429 90 I CB 0.297 38.280 38.000 -0.028 0.000 1.371 90 I HN 0.134 nan 8.210 nan 0.000 0.569 91 E N 4.753 124.901 120.200 -0.087 0.000 2.481 91 E HA 0.139 4.489 4.350 -0.000 0.000 0.198 91 E C -0.504 175.819 176.600 -0.462 0.000 1.027 91 E CA 0.117 56.379 56.400 -0.230 0.000 0.900 91 E CB 0.387 29.931 29.700 -0.260 0.000 0.993 91 E HN 0.506 nan 8.360 nan 0.000 0.482 92 H N 0.304 119.436 119.070 0.104 0.000 2.782 92 H HA 0.397 4.953 4.556 -0.000 0.000 0.347 92 H C -0.664 174.804 175.328 0.234 0.000 1.038 92 H CA -0.516 55.679 56.048 0.244 0.000 1.255 92 H CB 1.485 31.439 29.762 0.320 0.000 1.623 92 H HN -0.042 nan 8.280 nan 0.000 0.525 93 I N 4.904 125.649 120.570 0.293 0.000 2.418 93 I HA 0.328 4.498 4.170 -0.000 0.000 0.287 93 I C -0.144 176.026 176.117 0.089 0.000 1.008 93 I CA -0.532 60.870 61.300 0.169 0.000 1.104 93 I CB 1.869 39.902 38.000 0.055 0.000 1.264 93 I HN 0.316 nan 8.210 nan 0.000 0.438 94 I N 6.979 127.505 120.570 -0.073 0.000 2.382 94 I HA 0.406 4.576 4.170 -0.000 0.000 0.286 94 I C -0.208 175.563 176.117 -0.576 0.000 1.002 94 I CA -0.451 60.552 61.300 -0.494 0.000 1.135 94 I CB 1.596 39.075 38.000 -0.870 0.000 1.288 94 I HN 0.379 nan 8.210 nan 0.000 0.448 95 I N 5.696 125.974 120.570 -0.486 0.000 2.342 95 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 95 I C -0.249 175.586 176.117 -0.470 0.000 1.010 95 I CA -0.242 60.825 61.300 -0.388 0.000 1.308 95 I CB 1.250 39.133 38.000 -0.196 0.000 1.400 95 I HN 0.566 nan 8.210 nan 0.000 0.488 96 C N 6.207 125.243 119.300 -0.439 0.000 2.346 96 C HA 0.759 5.219 4.460 -0.000 0.000 0.326 96 C C 0.669 175.667 174.990 0.014 0.000 1.224 96 C CA -0.240 58.650 59.018 -0.213 0.000 1.408 96 C CB -0.199 27.372 27.740 -0.282 0.000 2.089 96 C HN 0.958 nan 8.230 nan 0.000 0.456 97 G N 3.294 112.109 108.800 0.026 0.000 2.535 97 G HA2 0.719 4.679 3.960 -0.000 0.000 0.303 97 G HA3 0.719 4.679 3.960 -0.000 0.000 0.303 97 G C -1.041 173.818 174.900 -0.068 0.000 1.237 97 G CA -0.278 44.809 45.100 -0.023 0.000 0.986 97 G HN 1.068 nan 8.290 nan 0.000 0.494 98 H N -3.082 115.820 119.070 -0.280 0.000 3.046 98 H HA 0.642 5.198 4.556 -0.000 0.000 0.361 98 H C 0.015 175.147 175.328 -0.328 0.000 1.235 98 H CA -0.463 55.248 56.048 -0.563 0.000 1.146 98 H CB 0.837 30.096 29.762 -0.839 0.000 1.859 98 H HN 0.683 nan 8.280 nan 0.000 0.548 99 T N -0.446 113.972 114.554 -0.226 0.000 2.788 99 T HA 0.159 4.509 4.350 -0.000 0.000 0.287 99 T C 0.544 175.226 174.700 -0.030 0.000 1.007 99 T CA -0.162 61.854 62.100 -0.139 0.000 1.005 99 T CB 0.277 69.111 68.868 -0.056 0.000 1.012 99 T HN 0.957 nan 8.240 nan 0.000 0.530 100 N N -0.680 118.012 118.700 -0.014 0.000 2.688 100 N HA -0.175 4.565 4.740 -0.000 0.000 0.258 100 N C -0.646 174.919 175.510 0.092 0.000 1.016 100 N CA 0.404 53.528 53.050 0.123 0.000 0.747 100 N CB -1.649 36.930 38.487 0.153 0.000 0.895 100 N HN 0.905 nan 8.380 nan 0.000 0.543 101 C N 0.172 119.354 119.300 -0.195 0.000 2.265 101 C HA 0.726 5.186 4.460 -0.000 0.000 0.332 101 C C 2.172 177.111 174.990 -0.084 0.000 1.248 101 C CA -0.009 58.853 59.018 -0.259 0.000 1.727 101 C CB -0.118 27.235 27.740 -0.645 0.000 2.348 101 C HN 0.614 nan 8.230 nan 0.000 0.519 102 G N 4.222 113.081 108.800 0.099 0.000 2.422 102 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.218 102 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.218 102 G C 1.556 176.499 174.900 0.071 0.000 1.146 102 G CA 1.108 46.287 45.100 0.133 0.000 0.769 102 G HN 1.043 nan 8.290 nan 0.000 0.547 103 G N 1.265 110.082 108.800 0.027 0.000 2.446 103 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 103 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 103 G C 1.658 176.542 174.900 -0.027 0.000 1.168 103 G CA 0.971 46.087 45.100 0.027 0.000 0.771 103 G HN 0.297 nan 8.290 nan 0.000 0.551 104 I N 0.898 121.381 120.570 -0.145 0.000 2.179 104 I HA -0.125 4.045 4.170 -0.000 0.000 0.242 104 I C 2.493 178.492 176.117 -0.197 0.000 1.088 104 I CA 1.111 62.274 61.300 -0.229 0.000 1.357 104 I CB -1.425 36.349 38.000 -0.377 0.000 1.051 104 I HN 0.216 nan 8.210 nan 0.000 0.409 105 H N 0.875 119.894 119.070 -0.085 0.000 2.352 105 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 105 H C 2.262 177.572 175.328 -0.030 0.000 1.097 105 H CA 1.668 57.676 56.048 -0.067 0.000 1.311 105 H CB -0.285 29.452 29.762 -0.042 0.000 1.377 105 H HN 0.317 nan 8.280 nan 0.000 0.504 106 A N 1.056 123.945 122.820 0.115 0.000 1.930 106 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 106 A C 2.698 180.331 177.584 0.082 0.000 1.175 106 A CA 1.554 53.645 52.037 0.091 0.000 0.627 106 A CB -0.745 18.306 19.000 0.085 0.000 0.815 106 A HN 0.428 nan 8.150 nan 0.000 0.443 107 A N -0.533 122.319 122.820 0.052 0.000 1.972 107 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 107 A C 2.193 179.840 177.584 0.105 0.000 1.169 107 A CA 1.808 53.880 52.037 0.058 0.000 0.635 107 A CB -0.504 18.501 19.000 0.008 0.000 0.810 107 A HN 0.548 nan 8.150 nan 0.000 0.446 108 M N -0.519 119.098 119.600 0.028 0.000 2.388 108 M HA 0.138 4.618 4.480 -0.000 0.000 0.265 108 M C 1.204 177.644 176.300 0.233 0.000 1.088 108 M CA 0.389 55.715 55.300 0.043 0.000 1.134 108 M CB -0.271 32.162 32.600 -0.278 0.000 1.384 108 M HN 0.377 nan 8.290 nan 0.000 0.447 109 A N 0.830 123.744 122.820 0.156 0.000 2.407 109 A HA 0.021 4.341 4.320 -0.000 0.000 0.248 109 A C 0.430 178.111 177.584 0.162 0.000 1.082 109 A CA -0.223 51.901 52.037 0.146 0.000 0.785 109 A CB 0.140 19.199 19.000 0.099 0.000 1.020 109 A HN 0.239 nan 8.150 nan 0.000 0.489 110 D N 0.786 121.270 120.400 0.141 0.000 2.352 110 D HA 0.007 4.647 4.640 -0.000 0.000 0.232 110 D C 0.035 176.387 176.300 0.087 0.000 1.055 110 D CA 0.684 54.755 54.000 0.118 0.000 0.891 110 D CB 0.213 41.072 40.800 0.098 0.000 0.897 110 D HN 0.335 nan 8.370 nan 0.000 0.529 111 K N 1.310 121.758 120.400 0.081 0.000 2.298 111 K HA 0.058 4.378 4.320 -0.000 0.000 0.280 111 K C -0.059 176.577 176.600 0.061 0.000 1.032 111 K CA -0.458 55.866 56.287 0.062 0.000 0.958 111 K CB 1.034 33.567 32.500 0.056 0.000 0.978 111 K HN -0.079 nan 8.250 nan 0.000 0.472 112 D N 3.448 123.878 120.400 0.050 0.000 2.344 112 D HA 0.039 4.679 4.640 -0.000 0.000 0.253 112 D C 0.417 176.743 176.300 0.043 0.000 1.255 112 D CA -0.009 54.019 54.000 0.046 0.000 0.894 112 D CB 0.217 41.040 40.800 0.038 0.000 1.067 112 D HN 0.374 nan 8.370 nan 0.000 0.492 113 L N 3.141 124.393 121.223 0.049 0.000 2.616 113 L HA 0.381 4.721 4.340 -0.000 0.000 0.229 113 L C 1.559 178.453 176.870 0.040 0.000 1.110 113 L CA 0.142 55.008 54.840 0.044 0.000 0.884 113 L CB -0.499 41.591 42.059 0.052 0.000 1.115 113 L HN 0.724 nan 8.230 nan 0.000 0.481 114 G N 0.602 109.427 108.800 0.042 0.000 2.481 114 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.230 114 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.230 114 G C 0.247 175.177 174.900 0.050 0.000 1.210 114 G CA -0.009 45.114 45.100 0.039 0.000 0.936 114 G HN -0.013 nan 8.290 nan 0.000 0.583 115 L N 0.267 121.516 121.223 0.044 0.000 2.081 115 L HA 0.001 4.341 4.340 -0.000 0.000 0.212 115 L C 2.714 179.637 176.870 0.088 0.000 1.080 115 L CA 3.111 57.985 54.840 0.057 0.000 0.754 115 L CB -0.599 41.483 42.059 0.038 0.000 0.893 115 L HN 0.806 nan 8.230 nan 0.000 0.433 116 I N -0.163 120.452 120.570 0.076 0.000 2.335 116 I HA -0.296 3.874 4.170 -0.000 0.000 0.251 116 I C 2.024 178.245 176.117 0.173 0.000 1.129 116 I CA 1.299 62.666 61.300 0.113 0.000 1.402 116 I CB -0.604 37.435 38.000 0.065 0.000 1.069 116 I HN 0.371 nan 8.210 nan 0.000 0.424 117 N N 1.126 119.899 118.700 0.122 0.000 2.149 117 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 117 N C 1.558 177.136 175.510 0.115 0.000 1.019 117 N CA 1.322 54.438 53.050 0.110 0.000 0.857 117 N CB -0.502 38.032 38.487 0.078 0.000 0.997 117 N HN 0.468 nan 8.380 nan 0.000 0.426 118 N N -0.237 118.542 118.700 0.130 0.000 2.142 118 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 118 N C 1.608 177.223 175.510 0.175 0.000 1.023 118 N CA 0.615 53.733 53.050 0.115 0.000 0.852 118 N CB -0.472 38.088 38.487 0.122 0.000 0.998 118 N HN 0.468 nan 8.380 nan 0.000 0.424 119 W N 2.157 123.504 121.300 0.079 0.000 2.338 119 W HA -0.071 4.589 4.660 0.000 0.000 0.304 119 W C 1.394 178.007 176.519 0.157 0.000 1.212 119 W CA 0.791 58.218 57.345 0.137 0.000 1.264 119 W CB -0.175 29.333 29.460 0.080 0.000 1.142 119 W HN 0.022 nan 8.180 nan 0.000 0.512 120 L N 0.542 121.899 121.223 0.223 0.000 2.478 120 L HA -0.141 4.199 4.340 -0.000 0.000 0.223 120 L C 2.407 179.279 176.870 0.004 0.000 1.140 120 L CA 0.052 54.952 54.840 0.101 0.000 0.842 120 L CB -0.697 41.446 42.059 0.141 0.000 0.953 120 L HN -0.052 nan 8.230 nan 0.000 0.452 121 L N -0.624 120.574 121.223 -0.041 0.000 2.187 121 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 121 L C 2.652 179.387 176.870 -0.223 0.000 1.100 121 L CA 1.021 55.775 54.840 -0.145 0.000 0.765 121 L CB -0.655 41.294 42.059 -0.183 0.000 0.904 121 L HN 0.439 nan 8.230 nan 0.000 0.437 122 H N -0.490 118.478 119.070 -0.171 0.000 2.423 122 H HA -0.090 4.466 4.556 -0.000 0.000 0.297 122 H C 2.210 177.440 175.328 -0.163 0.000 1.075 122 H CA 1.136 57.065 56.048 -0.199 0.000 1.342 122 H CB 0.308 29.881 29.762 -0.314 0.000 1.395 122 H HN 0.285 nan 8.280 nan 0.000 0.530 123 I N 0.793 121.344 120.570 -0.031 0.000 2.439 123 I HA -0.153 4.017 4.170 -0.000 0.000 0.251 123 I C 2.332 178.429 176.117 -0.033 0.000 1.139 123 I CA 0.796 62.075 61.300 -0.035 0.000 1.438 123 I CB -0.723 37.251 38.000 -0.043 0.000 1.085 123 I HN 0.143 nan 8.210 nan 0.000 0.427 124 R N 0.715 121.156 120.500 -0.099 0.000 2.115 124 R HA -0.141 4.199 4.340 -0.000 0.000 0.230 124 R C 1.721 177.659 176.300 -0.604 0.000 1.111 124 R CA 1.130 57.061 56.100 -0.281 0.000 0.976 124 R CB -0.163 29.938 30.300 -0.332 0.000 0.870 124 R HN 0.355 nan 8.270 nan 0.000 0.445 125 D N 0.734 120.943 120.400 -0.318 0.000 2.144 125 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 125 D C 1.829 178.123 176.300 -0.011 0.000 0.978 125 D CA 1.056 54.953 54.000 -0.172 0.000 0.833 125 D CB -0.052 40.708 40.800 -0.067 0.000 0.961 125 D HN 0.225 nan 8.370 nan 0.000 0.470 126 I N -0.186 120.412 120.570 0.047 0.000 2.353 126 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 126 I C 2.277 178.587 176.117 0.321 0.000 1.119 126 I CA 0.344 61.760 61.300 0.192 0.000 1.417 126 I CB -0.047 38.042 38.000 0.149 0.000 1.078 126 I HN 0.101 nan 8.210 nan 0.000 0.421 127 W N 2.059 123.347 121.300 -0.020 0.000 2.333 127 W HA -0.256 4.404 4.660 -0.000 0.000 0.316 127 W C 2.237 178.899 176.519 0.239 0.000 1.215 127 W CA 1.547 58.923 57.345 0.051 0.000 1.278 127 W CB -0.851 28.562 29.460 -0.078 0.000 1.154 127 W HN 0.094 nan 8.180 nan 0.000 0.486 128 F N 0.979 121.026 119.950 0.162 0.000 2.186 128 F HA -0.089 4.438 4.527 0.000 0.000 0.299 128 F C 2.395 178.214 175.800 0.032 0.000 1.090 128 F CA 1.528 59.520 58.000 -0.014 0.000 1.307 128 F CB -1.702 37.252 39.000 -0.078 0.000 1.019 128 F HN -0.039 nan 8.300 nan 0.000 0.489 129 K N -0.418 120.110 120.400 0.213 0.000 2.152 129 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 129 K C 0.696 177.202 176.600 -0.157 0.000 1.048 129 K CA 1.426 57.714 56.287 0.001 0.000 0.933 129 K CB -0.155 32.306 32.500 -0.065 0.000 0.721 129 K HN 0.299 nan 8.250 nan 0.000 0.447 130 H N -1.210 117.980 119.070 0.199 0.000 2.481 130 H HA 0.141 4.697 4.556 -0.000 0.000 0.273 130 H C 1.101 176.565 175.328 0.227 0.000 1.145 130 H CA 0.201 56.355 56.048 0.178 0.000 0.964 130 H CB 1.028 30.875 29.762 0.141 0.000 1.722 130 H HN 0.365 nan 8.280 nan 0.000 0.573 131 G N -0.145 108.830 108.800 0.291 0.000 2.408 131 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 131 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 131 G C 1.449 176.485 174.900 0.226 0.000 1.150 131 G CA 0.334 45.590 45.100 0.260 0.000 0.776 131 G HN 0.491 nan 8.290 nan 0.000 0.542 132 H N 0.125 119.256 119.070 0.102 0.000 2.293 132 H HA 0.008 4.564 4.556 -0.000 0.000 0.300 132 H C 2.491 177.876 175.328 0.094 0.000 1.082 132 H CA 1.304 57.397 56.048 0.074 0.000 1.308 132 H CB -0.077 29.712 29.762 0.047 0.000 1.375 132 H HN 0.279 nan 8.280 nan 0.000 0.495 133 L N 0.621 121.872 121.223 0.046 0.000 1.971 133 L HA -0.244 4.096 4.340 -0.000 0.000 0.215 133 L C 2.617 179.494 176.870 0.012 0.000 1.072 133 L CA 1.477 56.313 54.840 -0.007 0.000 0.758 133 L CB -0.345 41.770 42.059 0.095 0.000 0.889 133 L HN 0.307 nan 8.230 nan 0.000 0.433 134 L N -0.771 120.524 121.223 0.121 0.000 2.141 134 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 134 L C 2.523 179.476 176.870 0.138 0.000 1.094 134 L CA 1.056 55.981 54.840 0.142 0.000 0.763 134 L CB -0.853 41.367 42.059 0.269 0.000 0.908 134 L HN 0.394 nan 8.230 nan 0.000 0.437 135 G N -0.436 108.448 108.800 0.141 0.000 2.471 135 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 135 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 135 G C 1.612 176.529 174.900 0.028 0.000 1.125 135 G CA 0.239 45.401 45.100 0.103 0.000 0.775 135 G HN 0.272 nan 8.290 nan 0.000 0.548 136 K N -0.969 119.409 120.400 -0.037 0.000 2.486 136 K HA 0.196 4.516 4.320 -0.000 0.000 0.194 136 K C 0.319 176.901 176.600 -0.030 0.000 1.033 136 K CA -0.382 55.865 56.287 -0.067 0.000 1.004 136 K CB 0.048 32.450 32.500 -0.162 0.000 0.798 136 K HN 0.162 nan 8.250 nan 0.000 0.495 137 L N -0.136 121.083 121.223 -0.007 0.000 2.439 137 L HA 0.178 4.518 4.340 -0.000 0.000 0.259 137 L C 0.157 177.033 176.870 0.010 0.000 1.129 137 L CA 0.109 54.947 54.840 -0.003 0.000 0.803 137 L CB 1.544 43.601 42.059 -0.004 0.000 1.161 137 L HN -0.199 nan 8.230 nan 0.000 0.462 138 S N 1.924 117.628 115.700 0.005 0.000 2.565 138 S HA 0.245 4.715 4.470 -0.000 0.000 0.276 138 S C -1.661 172.949 174.600 0.017 0.000 1.326 138 S CA -1.082 57.125 58.200 0.012 0.000 1.045 138 S CB 0.829 64.033 63.200 0.006 0.000 0.918 138 S HN 0.483 nan 8.310 nan 0.000 0.505 139 P HA -0.190 nan 4.420 nan 0.000 0.216 139 P C 1.253 178.565 177.300 0.019 0.000 1.154 139 P CA 1.192 64.312 63.100 0.035 0.000 0.865 139 P CB -0.011 31.713 31.700 0.040 0.000 0.789 140 E N -0.536 119.673 120.200 0.014 0.000 2.511 140 E HA -0.127 4.223 4.350 -0.000 0.000 0.196 140 E C 1.068 177.671 176.600 0.005 0.000 1.066 140 E CA 0.954 57.361 56.400 0.012 0.000 0.871 140 E CB -0.429 29.278 29.700 0.010 0.000 0.863 140 E HN 0.214 nan 8.360 nan 0.000 0.520 141 K N 0.705 121.102 120.400 -0.005 0.000 2.354 141 K HA 0.209 4.529 4.320 -0.000 0.000 0.194 141 K C 1.900 178.474 176.600 -0.044 0.000 1.038 141 K CA -0.077 56.199 56.287 -0.019 0.000 1.052 141 K CB 0.374 32.864 32.500 -0.016 0.000 0.861 141 K HN 0.100 nan 8.250 nan 0.000 0.535 142 R N 0.785 121.255 120.500 -0.051 0.000 2.090 142 R HA 0.014 4.354 4.340 -0.000 0.000 0.228 142 R C 2.286 178.479 176.300 -0.178 0.000 1.110 142 R CA 1.234 57.272 56.100 -0.103 0.000 0.973 142 R CB -0.297 29.944 30.300 -0.098 0.000 0.869 142 R HN 0.094 nan 8.270 nan 0.000 0.440 143 A N 1.572 124.300 122.820 -0.153 0.000 1.883 143 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 143 A C 1.518 178.960 177.584 -0.237 0.000 1.186 143 A CA 1.955 53.857 52.037 -0.225 0.000 0.624 143 A CB -0.453 18.466 19.000 -0.136 0.000 0.822 143 A HN 0.155 nan 8.150 nan 0.000 0.444 144 D N -1.288 119.021 120.400 -0.153 0.000 2.178 144 D HA -0.101 4.539 4.640 -0.000 0.000 0.202 144 D C 1.793 178.014 176.300 -0.131 0.000 0.974 144 D CA 1.481 55.399 54.000 -0.136 0.000 0.841 144 D CB -0.273 40.481 40.800 -0.078 0.000 0.953 144 D HN 0.408 nan 8.370 nan 0.000 0.478 145 M N 0.265 119.791 119.600 -0.124 0.000 2.156 145 M HA -0.042 4.438 4.480 -0.000 0.000 0.264 145 M C 1.736 177.944 176.300 -0.154 0.000 1.067 145 M CA 0.963 56.192 55.300 -0.118 0.000 1.131 145 M CB -0.436 32.106 32.600 -0.096 0.000 1.368 145 M HN 0.028 nan 8.290 nan 0.000 0.416 146 L N -0.212 120.892 121.223 -0.199 0.000 2.046 146 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 146 L C 1.999 178.750 176.870 -0.199 0.000 1.077 146 L CA 2.223 56.928 54.840 -0.225 0.000 0.747 146 L CB -1.376 40.481 42.059 -0.338 0.000 0.896 146 L HN 0.407 nan 8.230 nan 0.000 0.432 147 T N -0.346 114.079 114.554 -0.215 0.000 2.699 147 T HA -0.240 4.110 4.350 -0.000 0.000 0.268 147 T C 1.895 176.507 174.700 -0.146 0.000 1.036 147 T CA 1.999 63.976 62.100 -0.205 0.000 1.147 147 T CB -0.164 68.559 68.868 -0.241 0.000 0.862 147 T HN 0.376 nan 8.240 nan 0.000 0.446 148 K N 0.447 120.771 120.400 -0.126 0.000 2.025 148 K HA 0.114 4.434 4.320 -0.000 0.000 0.207 148 K C 2.288 178.835 176.600 -0.089 0.000 1.049 148 K CA 1.023 57.258 56.287 -0.085 0.000 0.933 148 K CB -0.273 32.183 32.500 -0.073 0.000 0.714 148 K HN 0.292 nan 8.250 nan 0.000 0.438 149 I N 1.675 122.164 120.570 -0.134 0.000 2.264 149 I HA -0.299 3.872 4.170 -0.000 0.000 0.248 149 I C 2.234 178.293 176.117 -0.097 0.000 1.111 149 I CA 1.057 62.249 61.300 -0.180 0.000 1.382 149 I CB -0.377 37.434 38.000 -0.315 0.000 1.060 149 I HN 0.258 nan 8.210 nan 0.000 0.418 150 N N 0.954 119.602 118.700 -0.086 0.000 2.106 150 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 150 N C 1.779 177.273 175.510 -0.028 0.000 1.029 150 N CA 1.393 54.411 53.050 -0.053 0.000 0.848 150 N CB -0.230 38.205 38.487 -0.086 0.000 1.007 150 N HN 0.049 nan 8.380 nan 0.000 0.423 151 V N 0.839 120.731 119.914 -0.038 0.000 2.332 151 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 151 V C 2.417 178.525 176.094 0.024 0.000 1.055 151 V CA 1.968 64.257 62.300 -0.020 0.000 1.038 151 V CB -1.243 30.569 31.823 -0.018 0.000 0.651 151 V HN 0.525 nan 8.190 nan 0.000 0.450 152 A N -0.525 122.322 122.820 0.045 0.000 1.883 152 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 152 A C 2.181 179.893 177.584 0.214 0.000 1.186 152 A CA 1.775 53.885 52.037 0.122 0.000 0.624 152 A CB -0.483 18.564 19.000 0.078 0.000 0.822 152 A HN 0.530 nan 8.150 nan 0.000 0.444 153 E N -0.118 120.195 120.200 0.189 0.000 2.153 153 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 153 E C 2.158 178.833 176.600 0.125 0.000 0.988 153 E CA 1.102 57.631 56.400 0.214 0.000 0.811 153 E CB -0.290 29.519 29.700 0.182 0.000 0.746 153 E HN 0.637 nan 8.360 nan 0.000 0.466 154 Q N 0.136 119.968 119.800 0.054 0.000 2.187 154 Q HA -0.026 4.314 4.340 -0.000 0.000 0.199 154 Q C 2.479 178.486 176.000 0.011 0.000 0.957 154 Q CA 0.539 56.339 55.803 -0.004 0.000 0.857 154 Q CB -0.427 28.288 28.738 -0.040 0.000 0.929 154 Q HN 0.181 nan 8.270 nan 0.000 0.453 155 V N 0.620 120.562 119.914 0.047 0.000 2.343 155 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 155 V C 2.090 178.250 176.094 0.109 0.000 1.051 155 V CA 1.686 64.021 62.300 0.058 0.000 1.036 155 V CB -0.795 31.076 31.823 0.080 0.000 0.654 155 V HN 0.218 nan 8.190 nan 0.000 0.451 156 Y N 2.050 122.324 120.300 -0.043 0.000 2.114 156 Y HA -0.226 4.324 4.550 0.000 0.000 0.284 156 Y C 2.565 178.409 175.900 -0.092 0.000 1.143 156 Y CA 1.810 59.821 58.100 -0.148 0.000 1.135 156 Y CB -0.617 37.575 38.460 -0.446 0.000 0.980 156 Y HN 0.291 nan 8.280 nan 0.000 0.499 157 N N 0.258 118.940 118.700 -0.030 0.000 2.094 157 N HA -0.200 4.540 4.740 -0.000 0.000 0.191 157 N C 1.904 177.364 175.510 -0.083 0.000 1.023 157 N CA 1.527 54.545 53.050 -0.054 0.000 0.857 157 N CB -0.903 37.541 38.487 -0.072 0.000 1.013 157 N HN 0.406 nan 8.380 nan 0.000 0.426 158 L N 0.785 121.961 121.223 -0.079 0.000 2.046 158 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 158 L C 1.997 178.771 176.870 -0.160 0.000 1.077 158 L CA 1.858 56.634 54.840 -0.107 0.000 0.747 158 L CB -1.122 40.886 42.059 -0.085 0.000 0.896 158 L HN 0.178 nan 8.230 nan 0.000 0.432 159 G N -1.231 107.506 108.800 -0.105 0.000 2.534 159 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 159 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 159 G C 1.626 176.450 174.900 -0.127 0.000 1.128 159 G CA 0.464 45.518 45.100 -0.078 0.000 0.784 159 G HN 0.426 nan 8.290 nan 0.000 0.542 160 R N 0.401 120.777 120.500 -0.206 0.000 2.280 160 R HA 0.109 4.449 4.340 -0.000 0.000 0.195 160 R C 1.198 177.378 176.300 -0.200 0.000 0.935 160 R CA 0.464 56.427 56.100 -0.229 0.000 1.033 160 R CB -0.068 30.017 30.300 -0.359 0.000 0.964 160 R HN 0.358 nan 8.270 nan 0.000 0.489 161 T N -0.866 113.574 114.554 -0.191 0.000 2.937 161 T HA -0.070 4.280 4.350 -0.000 0.000 0.316 161 T C 1.508 176.094 174.700 -0.190 0.000 1.079 161 T CA 0.133 62.126 62.100 -0.177 0.000 1.131 161 T CB 1.395 70.157 68.868 -0.176 0.000 1.000 161 T HN 0.193 nan 8.240 nan 0.000 0.549 162 S N 2.298 117.902 115.700 -0.160 0.000 2.419 162 S HA -0.103 4.367 4.470 -0.000 0.000 0.233 162 S C 1.881 176.385 174.600 -0.160 0.000 1.016 162 S CA 0.745 58.860 58.200 -0.141 0.000 0.974 162 S CB -0.824 62.307 63.200 -0.115 0.000 0.786 162 S HN 0.721 nan 8.310 nan 0.000 0.492 163 I N 1.208 121.670 120.570 -0.181 0.000 2.163 163 I HA -0.117 4.053 4.170 -0.000 0.000 0.240 163 I C 2.509 178.467 176.117 -0.264 0.000 1.081 163 I CA 1.063 62.249 61.300 -0.189 0.000 1.353 163 I CB -0.425 37.469 38.000 -0.177 0.000 1.054 163 I HN 0.193 nan 8.210 nan 0.000 0.407 164 V N 0.710 120.404 119.914 -0.368 0.000 2.358 164 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 164 V C 2.422 178.069 176.094 -0.744 0.000 1.047 164 V CA 1.678 63.590 62.300 -0.647 0.000 1.035 164 V CB -0.658 30.705 31.823 -0.767 0.000 0.658 164 V HN 0.348 nan 8.190 nan 0.000 0.452 165 K N -0.020 120.118 120.400 -0.437 0.000 2.057 165 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 165 K C 2.414 178.980 176.600 -0.057 0.000 1.049 165 K CA 1.718 57.923 56.287 -0.137 0.000 0.931 165 K CB -0.308 32.162 32.500 -0.051 0.000 0.714 165 K HN 0.371 nan 8.250 nan 0.000 0.440 166 S N 0.777 116.410 115.700 -0.112 0.000 2.383 166 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 166 S C 2.067 176.630 174.600 -0.062 0.000 1.026 166 S CA 1.078 59.238 58.200 -0.066 0.000 0.981 166 S CB -0.100 63.053 63.200 -0.079 0.000 0.818 166 S HN 0.417 nan 8.310 nan 0.000 0.472 167 A N 1.340 124.075 122.820 -0.141 0.000 1.858 167 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 167 A C 1.858 179.446 177.584 0.008 0.000 1.190 167 A CA 1.261 53.225 52.037 -0.122 0.000 0.617 167 A CB -0.932 17.927 19.000 -0.234 0.000 0.827 167 A HN 0.616 nan 8.150 nan 0.000 0.443 168 W N 0.089 121.360 121.300 -0.050 0.000 2.338 168 W HA -0.131 4.529 4.660 0.000 0.000 0.304 168 W C 2.195 178.692 176.519 -0.037 0.000 1.212 168 W CA 1.647 58.965 57.345 -0.044 0.000 1.264 168 W CB -0.964 28.470 29.460 -0.044 0.000 1.142 168 W HN 0.602 nan 8.180 nan 0.000 0.512 169 E N 1.180 121.500 120.200 0.199 0.000 2.274 169 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 169 E C 1.829 178.465 176.600 0.060 0.000 0.996 169 E CA 1.089 57.553 56.400 0.107 0.000 0.840 169 E CB -0.280 29.464 29.700 0.075 0.000 0.772 169 E HN 0.351 nan 8.360 nan 0.000 0.491 170 R N -1.006 119.523 120.500 0.049 0.000 2.480 170 R HA 0.326 4.666 4.340 -0.000 0.000 0.277 170 R C 1.002 177.320 176.300 0.031 0.000 1.008 170 R CA 0.497 56.613 56.100 0.026 0.000 1.090 170 R CB -0.236 30.067 30.300 0.005 0.000 1.234 170 R HN 0.113 nan 8.270 nan 0.000 0.549 171 G N 0.903 109.735 108.800 0.054 0.000 2.162 171 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.260 171 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.260 171 G C -0.075 174.855 174.900 0.050 0.000 0.976 171 G CA 0.499 45.627 45.100 0.048 0.000 0.655 171 G HN 0.586 nan 8.290 nan 0.000 0.533 172 Q N 0.420 120.254 119.800 0.057 0.000 2.313 172 Q HA 0.367 4.707 4.340 -0.000 0.000 0.266 172 Q C 0.678 176.722 176.000 0.073 0.000 0.989 172 Q CA -0.281 55.544 55.803 0.036 0.000 0.890 172 Q CB 0.362 29.099 28.738 -0.002 0.000 1.200 172 Q HN 0.376 nan 8.270 nan 0.000 0.396 173 K N 4.299 124.719 120.400 0.034 0.000 2.402 173 K HA 0.182 4.502 4.320 -0.000 0.000 0.285 173 K C -1.479 175.131 176.600 0.017 0.000 1.054 173 K CA -0.176 56.130 56.287 0.032 0.000 1.001 173 K CB 0.221 32.718 32.500 -0.005 0.000 0.946 173 K HN 0.451 nan 8.250 nan 0.000 0.473 174 L N 3.809 125.093 121.223 0.102 0.000 2.580 174 L HA 0.280 4.620 4.340 -0.000 0.000 0.266 174 L C -1.384 175.612 176.870 0.209 0.000 0.955 174 L CA -0.026 54.866 54.840 0.086 0.000 0.886 174 L CB 1.836 43.920 42.059 0.040 0.000 1.263 174 L HN 0.679 nan 8.230 nan 0.000 0.406 175 S N 5.265 120.979 115.700 0.024 0.000 2.503 175 S HA 0.893 5.363 4.470 -0.000 0.000 0.301 175 S C -0.838 173.708 174.600 -0.090 0.000 1.087 175 S CA -0.782 57.435 58.200 0.029 0.000 1.042 175 S CB 1.512 64.751 63.200 0.065 0.000 1.043 175 S HN 0.602 nan 8.310 nan 0.000 0.489 176 L N 3.817 124.922 121.223 -0.196 0.000 2.329 176 L HA 0.622 4.962 4.340 -0.000 0.000 0.279 176 L C -0.197 176.389 176.870 -0.474 0.000 1.014 176 L CA -0.783 53.938 54.840 -0.198 0.000 0.814 176 L CB 1.420 43.487 42.059 0.014 0.000 1.257 176 L HN 0.727 nan 8.230 nan 0.000 0.424 177 H N 1.371 120.401 119.070 -0.067 0.000 2.821 177 H HA 0.580 5.136 4.556 -0.000 0.000 0.373 177 H C -0.519 174.563 175.328 -0.409 0.000 1.165 177 H CA -0.851 55.073 56.048 -0.205 0.000 1.154 177 H CB 2.627 32.163 29.762 -0.377 0.000 1.765 177 H HN 0.733 nan 8.280 nan 0.000 0.549 178 G N 1.861 110.534 108.800 -0.210 0.000 2.805 178 G HA2 0.381 4.341 3.960 -0.000 0.000 0.283 178 G HA3 0.381 4.341 3.960 -0.000 0.000 0.283 178 G C -1.483 173.457 174.900 0.068 0.000 1.508 178 G CA -0.467 44.532 45.100 -0.168 0.000 1.042 178 G HN 0.301 nan 8.290 nan 0.000 0.543 179 W N 1.337 122.638 121.300 0.002 0.000 2.850 179 W HA 0.783 5.443 4.660 0.000 0.000 0.349 179 W C -0.697 175.840 176.519 0.030 0.000 1.133 179 W CA -1.351 56.012 57.345 0.031 0.000 1.117 179 W CB 1.904 31.396 29.460 0.053 0.000 1.442 179 W HN 0.308 nan 8.180 nan 0.000 0.575 180 V N 1.538 121.642 119.914 0.317 0.000 2.808 180 V HA 0.379 4.499 4.120 -0.000 0.000 0.308 180 V C -1.249 174.992 176.094 0.245 0.000 1.099 180 V CA -1.074 61.333 62.300 0.178 0.000 0.920 180 V CB 1.986 33.840 31.823 0.052 0.000 1.014 180 V HN 0.384 nan 8.190 nan 0.000 0.425 181 Y N 0.500 120.916 120.300 0.193 0.000 2.468 181 Y HA 0.761 5.311 4.550 -0.000 0.000 0.342 181 Y C -0.384 175.607 175.900 0.151 0.000 1.021 181 Y CA -1.355 56.849 58.100 0.173 0.000 1.079 181 Y CB 1.234 39.800 38.460 0.175 0.000 1.226 181 Y HN 0.595 nan 8.280 nan 0.000 0.460 182 D N 2.773 123.318 120.400 0.242 0.000 2.348 182 D HA 0.046 4.686 4.640 -0.000 0.000 0.253 182 D C 1.292 177.751 176.300 0.265 0.000 1.161 182 D CA 0.028 54.124 54.000 0.160 0.000 0.876 182 D CB 1.989 42.883 40.800 0.157 0.000 1.160 182 D HN 0.716 nan 8.370 nan 0.000 0.459 183 V N 2.630 122.655 119.914 0.185 0.000 2.568 183 V HA -0.196 3.924 4.120 -0.000 0.000 0.253 183 V C 1.543 177.731 176.094 0.157 0.000 1.072 183 V CA 1.213 63.654 62.300 0.235 0.000 1.084 183 V CB -0.472 31.448 31.823 0.162 0.000 0.676 183 V HN 0.402 nan 8.190 nan 0.000 0.469 184 N N 1.843 120.618 118.700 0.124 0.000 2.270 184 N HA -0.094 4.646 4.740 -0.000 0.000 0.181 184 N C 1.379 176.938 175.510 0.083 0.000 1.016 184 N CA 1.842 54.945 53.050 0.089 0.000 0.870 184 N CB -0.202 38.334 38.487 0.080 0.000 0.979 184 N HN 0.955 nan 8.380 nan 0.000 0.431 185 D N -2.434 118.034 120.400 0.114 0.000 2.514 185 D HA 0.150 4.790 4.640 -0.000 0.000 0.225 185 D C 1.073 177.318 176.300 -0.092 0.000 1.159 185 D CA 0.525 54.573 54.000 0.081 0.000 0.823 185 D CB -0.245 40.718 40.800 0.271 0.000 1.097 185 D HN 0.077 nan 8.370 nan 0.000 0.519 186 G N 0.144 108.954 108.800 0.017 0.000 2.168 186 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.257 186 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.257 186 G C -0.202 174.606 174.900 -0.153 0.000 0.997 186 G CA 0.205 45.245 45.100 -0.099 0.000 0.708 186 G HN 0.368 nan 8.290 nan 0.000 0.520 187 F N 0.323 120.331 119.950 0.097 0.000 2.411 187 F HA 0.500 5.027 4.527 0.000 0.000 0.355 187 F C 1.277 177.141 175.800 0.107 0.000 1.117 187 F CA -0.911 57.122 58.000 0.056 0.000 1.139 187 F CB 0.880 39.899 39.000 0.032 0.000 1.120 187 F HN -0.076 nan 8.300 nan 0.000 0.493 188 L N 5.178 126.545 121.223 0.241 0.000 2.477 188 L HA 0.211 4.551 4.340 -0.000 0.000 0.272 188 L C -0.425 176.471 176.870 0.044 0.000 1.157 188 L CA -0.253 54.682 54.840 0.158 0.000 0.889 188 L CB 0.215 42.268 42.059 -0.010 0.000 1.158 188 L HN 0.302 nan 8.230 nan 0.000 0.473 189 V N 2.566 122.532 119.914 0.085 0.000 2.540 189 V HA 0.201 4.321 4.120 -0.000 0.000 0.302 189 V C -0.205 175.922 176.094 0.055 0.000 1.035 189 V CA -0.768 61.546 62.300 0.024 0.000 0.873 189 V CB 2.085 33.942 31.823 0.056 0.000 0.992 189 V HN 0.617 nan 8.190 nan 0.000 0.428 190 D N 3.444 123.843 120.400 -0.002 0.000 2.351 190 D HA 0.156 4.796 4.640 -0.000 0.000 0.251 190 D C 0.734 177.140 176.300 0.175 0.000 1.137 190 D CA -0.002 54.099 54.000 0.167 0.000 0.879 190 D CB 1.493 42.358 40.800 0.109 0.000 1.181 190 D HN 0.413 nan 8.370 nan 0.000 0.448 191 Q N 2.592 122.530 119.800 0.230 0.000 2.360 191 Q HA 0.190 4.530 4.340 -0.000 0.000 0.202 191 Q C 1.339 177.401 176.000 0.104 0.000 0.915 191 Q CA 0.647 56.526 55.803 0.127 0.000 0.943 191 Q CB 0.852 29.652 28.738 0.103 0.000 1.064 191 Q HN 0.844 nan 8.270 nan 0.000 0.511 192 G N -0.014 108.873 108.800 0.144 0.000 2.232 192 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.226 192 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.226 192 G C 0.217 175.184 174.900 0.112 0.000 0.996 192 G CA 0.111 45.275 45.100 0.107 0.000 0.626 192 G HN 0.217 nan 8.290 nan 0.000 0.509 193 V N 2.825 122.815 119.914 0.127 0.000 2.427 193 V HA 0.681 4.801 4.120 -0.000 0.000 0.268 193 V C 0.475 176.649 176.094 0.134 0.000 1.046 193 V CA 0.410 62.795 62.300 0.141 0.000 0.970 193 V CB 1.369 33.301 31.823 0.181 0.000 1.001 193 V HN 0.452 nan 8.190 nan 0.000 0.476 194 M N 5.077 124.744 119.600 0.111 0.000 2.271 194 M HA 0.724 5.204 4.480 -0.000 0.000 0.285 194 M C -1.143 175.175 176.300 0.030 0.000 1.059 194 M CA -0.358 54.981 55.300 0.065 0.000 0.940 194 M CB 1.998 34.679 32.600 0.135 0.000 1.636 194 M HN 0.682 nan 8.290 nan 0.000 0.460 195 A N 2.821 125.641 122.820 -0.001 0.000 2.393 195 A HA 0.757 5.077 4.320 -0.000 0.000 0.306 195 A C 0.229 177.794 177.584 -0.032 0.000 1.050 195 A CA -0.274 51.755 52.037 -0.014 0.000 0.724 195 A CB 1.020 20.090 19.000 0.118 0.000 1.248 195 A HN 0.867 nan 8.150 nan 0.000 0.424 196 T N -1.989 112.415 114.554 -0.251 0.000 3.091 196 T HA 0.504 4.854 4.350 -0.000 0.000 0.277 196 T C 0.309 174.413 174.700 -0.992 0.000 0.996 196 T CA 0.539 62.470 62.100 -0.282 0.000 0.897 196 T CB -0.756 68.025 68.868 -0.146 0.000 1.109 196 T HN 1.891 nan 8.240 nan 0.000 0.534 197 S N -0.419 114.282 115.700 -1.665 0.000 2.627 197 S HA 0.555 5.025 4.470 -0.000 0.000 0.268 197 S C 0.124 173.835 174.600 -1.482 0.000 1.130 197 S CA -0.951 56.181 58.200 -1.779 0.000 0.819 197 S CB 1.938 64.703 63.200 -0.725 0.000 1.100 197 S HN 0.029 nan 8.310 nan 0.000 0.465 198 R N 0.820 120.864 120.500 -0.759 0.000 2.090 198 R HA 0.121 4.461 4.340 -0.000 0.000 0.228 198 R C 1.621 177.841 176.300 -0.132 0.000 1.110 198 R CA 2.193 58.172 56.100 -0.201 0.000 0.973 198 R CB -0.848 29.494 30.300 0.070 0.000 0.869 198 R HN 0.810 nan 8.270 nan 0.000 0.440 199 E N -0.863 119.240 120.200 -0.161 0.000 2.051 199 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 199 E C 1.840 178.396 176.600 -0.074 0.000 0.991 199 E CA 2.075 58.424 56.400 -0.084 0.000 0.799 199 E CB -0.433 29.216 29.700 -0.084 0.000 0.748 199 E HN 0.562 nan 8.360 nan 0.000 0.449 200 T N -0.113 114.354 114.554 -0.145 0.000 2.881 200 T HA -0.133 4.217 4.350 -0.000 0.000 0.270 200 T C 1.856 176.539 174.700 -0.029 0.000 1.068 200 T CA 0.872 62.914 62.100 -0.096 0.000 1.131 200 T CB -0.269 68.514 68.868 -0.141 0.000 0.871 200 T HN 0.051 nan 8.240 nan 0.000 0.479 201 L N 1.216 122.416 121.223 -0.037 0.000 1.994 201 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 201 L C 2.625 179.625 176.870 0.217 0.000 1.071 201 L CA 1.883 56.798 54.840 0.126 0.000 0.745 201 L CB -0.782 41.396 42.059 0.198 0.000 0.892 201 L HN 0.052 nan 8.230 nan 0.000 0.431 202 E N 0.017 120.328 120.200 0.185 0.000 2.038 202 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 202 E C 2.300 178.994 176.600 0.155 0.000 1.000 202 E CA 2.055 58.585 56.400 0.215 0.000 0.803 202 E CB -0.406 29.383 29.700 0.148 0.000 0.750 202 E HN 0.614 nan 8.360 nan 0.000 0.448 203 I N 1.053 121.675 120.570 0.086 0.000 2.179 203 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 203 I C 2.579 178.727 176.117 0.052 0.000 1.088 203 I CA 1.531 62.861 61.300 0.051 0.000 1.357 203 I CB -0.389 37.624 38.000 0.022 0.000 1.051 203 I HN 0.077 nan 8.210 nan 0.000 0.409 204 S N 0.115 115.857 115.700 0.071 0.000 2.406 204 S HA -0.238 4.232 4.470 -0.000 0.000 0.228 204 S C 2.144 176.792 174.600 0.080 0.000 1.020 204 S CA 0.708 58.949 58.200 0.068 0.000 0.965 204 S CB -0.819 62.428 63.200 0.078 0.000 0.798 204 S HN 0.529 nan 8.310 nan 0.000 0.488 205 Y N 2.753 123.045 120.300 -0.012 0.000 2.163 205 Y HA 0.014 4.564 4.550 0.000 0.000 0.288 205 Y C 2.473 178.311 175.900 -0.103 0.000 1.136 205 Y CA 1.611 59.657 58.100 -0.089 0.000 1.147 205 Y CB -0.473 37.843 38.460 -0.241 0.000 0.987 205 Y HN 0.137 nan 8.280 nan 0.000 0.509 206 R N 0.104 120.511 120.500 -0.155 0.000 2.094 206 R HA -0.209 4.131 4.340 -0.000 0.000 0.239 206 R C 1.934 178.122 176.300 -0.187 0.000 1.137 206 R CA 1.741 57.716 56.100 -0.209 0.000 0.943 206 R CB -0.486 29.787 30.300 -0.045 0.000 0.850 206 R HN 0.386 nan 8.270 nan 0.000 0.433 207 N N 0.452 119.092 118.700 -0.101 0.000 2.188 207 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 207 N C 1.624 177.081 175.510 -0.089 0.000 1.018 207 N CA 1.452 54.459 53.050 -0.071 0.000 0.858 207 N CB -0.370 38.100 38.487 -0.028 0.000 0.989 207 N HN 0.244 nan 8.380 nan 0.000 0.426 208 A N 1.369 124.124 122.820 -0.109 0.000 1.902 208 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 208 A C 2.088 179.579 177.584 -0.155 0.000 1.181 208 A CA 0.908 52.886 52.037 -0.099 0.000 0.623 208 A CB -0.411 18.552 19.000 -0.061 0.000 0.818 208 A HN 0.105 nan 8.150 nan 0.000 0.443 209 I N -0.029 120.375 120.570 -0.278 0.000 2.315 209 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 209 I C 2.924 178.958 176.117 -0.138 0.000 1.117 209 I CA 1.315 62.461 61.300 -0.256 0.000 1.404 209 I CB -1.621 36.143 38.000 -0.393 0.000 1.071 209 I HN 0.365 nan 8.210 nan 0.000 0.419 210 A N 0.958 123.701 122.820 -0.127 0.000 1.883 210 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 210 A C 2.507 180.060 177.584 -0.051 0.000 1.186 210 A CA 1.661 53.657 52.037 -0.069 0.000 0.624 210 A CB -0.628 18.336 19.000 -0.060 0.000 0.822 210 A HN 0.284 nan 8.150 nan 0.000 0.444 211 R N -0.668 119.799 120.500 -0.055 0.000 2.091 211 R HA -0.028 4.312 4.340 -0.000 0.000 0.238 211 R C 2.044 178.319 176.300 -0.042 0.000 1.136 211 R CA 1.520 57.596 56.100 -0.040 0.000 0.959 211 R CB -0.474 29.806 30.300 -0.033 0.000 0.856 211 R HN 0.531 nan 8.270 nan 0.000 0.437 212 L N -0.077 121.111 121.223 -0.058 0.000 2.201 212 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 212 L C 1.997 178.838 176.870 -0.048 0.000 1.105 212 L CA 0.908 55.710 54.840 -0.062 0.000 0.775 212 L CB -0.162 41.839 42.059 -0.096 0.000 0.913 212 L HN 0.162 nan 8.230 nan 0.000 0.440 213 S N -0.411 115.268 115.700 -0.035 0.000 2.489 213 S HA 0.117 4.587 4.470 -0.000 0.000 0.228 213 S C 0.979 175.572 174.600 -0.011 0.000 0.995 213 S CA 0.272 58.465 58.200 -0.010 0.000 0.934 213 S CB -0.108 63.099 63.200 0.012 0.000 0.771 213 S HN 0.206 nan 8.310 nan 0.000 0.522 214 I N 2.940 123.500 120.570 -0.017 0.000 2.329 214 I HA 0.138 4.308 4.170 -0.000 0.000 0.295 214 I C -0.589 175.517 176.117 -0.018 0.000 1.109 214 I CA 0.015 61.306 61.300 -0.014 0.000 1.297 214 I CB 0.231 38.223 38.000 -0.014 0.000 1.433 214 I HN 0.017 nan 8.210 nan 0.000 0.509 215 L N 6.215 127.428 121.223 -0.018 0.000 2.265 215 L HA 0.305 4.645 4.340 -0.000 0.000 0.288 215 L C 0.165 177.025 176.870 -0.016 0.000 1.058 215 L CA -0.654 54.173 54.840 -0.021 0.000 0.809 215 L CB 0.649 42.692 42.059 -0.027 0.000 1.179 215 L HN 0.486 nan 8.230 nan 0.000 0.429 216 D N 2.072 122.463 120.400 -0.016 0.000 2.382 216 D HA -0.066 4.574 4.640 -0.000 0.000 0.240 216 D C 1.001 177.295 176.300 -0.011 0.000 1.146 216 D CA 0.009 54.002 54.000 -0.012 0.000 0.897 216 D CB 1.325 42.117 40.800 -0.013 0.000 1.197 216 D HN 0.532 nan 8.370 nan 0.000 0.432 217 E N 1.324 121.519 120.200 -0.008 0.000 2.147 217 E HA -0.266 4.084 4.350 -0.000 0.000 0.199 217 E C 0.244 176.840 176.600 -0.006 0.000 1.005 217 E CA 1.587 57.983 56.400 -0.006 0.000 0.810 217 E CB -0.052 29.645 29.700 -0.004 0.000 0.736 217 E HN 0.411 nan 8.360 nan 0.000 0.460 218 E N 1.204 121.401 120.200 -0.006 0.000 2.379 218 E HA 0.106 4.456 4.350 -0.000 0.000 0.209 218 E C -0.203 176.393 176.600 -0.006 0.000 1.284 218 E CA 0.129 56.526 56.400 -0.005 0.000 1.333 218 E CB -1.036 28.661 29.700 -0.004 0.000 1.307 218 E HN 0.315 nan 8.360 nan 0.000 0.441 219 N N 0.000 118.695 118.700 -0.008 0.000 1.763 219 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 219 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 219 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 219 N HN 0.000 nan 8.380 nan 0.000 0.667