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 1uw5_1_D DATA FIRST_RESID 2 DATA SEQUENCE VLLKEYRVIL PVSVDEYQVG QLYSVAEASK NETGGGEGVE VLVNEPYEKD DATA SEQUENCE GEKGQYTHKI YHLQSKVPTF VRXLAPEGAL NIHEKAWNAY PYCRTVITNE DATA SEQUENCE YXKEDFLIKI ETWHKPDLGT QENVHKLEPE AWKHVEAVYI DIADRSQVLS DATA SEQUENCE KDYKAEEDPA KFKSIKTGRG PLGPNWKQEL VNQKDCPYXC AYKLVTVKFK DATA SEQUENCE WWGLQNKVEN FIHKQERRLF TNFHRQLFCW LDKWVDLTXD DIRRXEEETK DATA SEQUENCE RQLDEXRQKD PVKGXTA 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.145 176.094 0.084 0.000 1.182 2 V CA 0.000 62.353 62.300 0.089 0.000 1.235 2 V CB 0.000 31.872 31.823 0.082 0.000 1.184 3 L N 4.605 125.902 121.223 0.124 0.000 2.313 3 L HA 0.820 5.160 4.340 -0.000 0.000 0.283 3 L C -1.341 175.635 176.870 0.177 0.000 1.013 3 L CA -0.162 54.736 54.840 0.097 0.000 0.816 3 L CB 1.429 43.528 42.059 0.066 0.000 1.236 3 L HN 0.572 nan 8.230 nan 0.000 0.419 4 L N 5.426 126.682 121.223 0.055 0.000 2.349 4 L HA 0.589 4.928 4.340 -0.000 0.000 0.278 4 L C -0.679 176.161 176.870 -0.050 0.000 0.996 4 L CA -0.202 54.683 54.840 0.074 0.000 0.825 4 L CB 1.585 43.681 42.059 0.061 0.000 1.243 4 L HN 0.562 nan 8.230 nan 0.000 0.412 5 K N 2.177 122.589 120.400 0.019 0.000 2.426 5 K HA 0.506 4.826 4.320 -0.000 0.000 0.251 5 K C -1.075 175.353 176.600 -0.287 0.000 0.941 5 K CA -0.746 55.404 56.287 -0.227 0.000 0.808 5 K CB 2.693 34.946 32.500 -0.412 0.000 1.265 5 K HN 0.431 nan 8.250 nan 0.000 0.432 6 E N 2.668 122.663 120.200 -0.340 0.000 2.114 6 E HA 0.194 4.544 4.350 -0.000 0.000 0.266 6 E C -1.359 175.022 176.600 -0.366 0.000 0.896 6 E CA -0.591 55.680 56.400 -0.215 0.000 0.750 6 E CB 0.658 30.395 29.700 0.061 0.000 1.121 6 E HN 0.429 nan 8.360 nan 0.000 0.413 7 Y N 3.079 123.393 120.300 0.024 0.000 2.350 7 Y HA 0.323 4.873 4.550 -0.000 0.000 0.340 7 Y C 0.290 176.087 175.900 -0.172 0.000 1.006 7 Y CA -0.761 57.316 58.100 -0.038 0.000 1.166 7 Y CB 1.042 39.586 38.460 0.139 0.000 1.168 7 Y HN 0.292 nan 8.280 nan 0.000 0.502 8 R N 2.685 123.065 120.500 -0.201 0.000 2.215 8 R HA 0.451 4.790 4.340 -0.000 0.000 0.337 8 R C -1.384 174.792 176.300 -0.206 0.000 1.010 8 R CA -0.586 55.292 56.100 -0.371 0.000 0.871 8 R CB 0.844 30.683 30.300 -0.768 0.000 1.134 8 R HN 0.428 nan 8.270 nan 0.000 0.477 9 V N 5.456 125.236 119.914 -0.223 0.000 2.318 9 V HA 0.328 4.448 4.120 -0.000 0.000 0.271 9 V C 0.518 176.531 176.094 -0.136 0.000 1.030 9 V CA -0.714 61.460 62.300 -0.209 0.000 0.844 9 V CB 0.641 32.150 31.823 -0.523 0.000 1.015 9 V HN 0.628 nan 8.190 nan 0.000 0.460 10 I N 5.864 126.438 120.570 0.007 0.000 2.474 10 I HA 0.450 4.620 4.170 -0.000 0.000 0.287 10 I C -0.281 175.967 176.117 0.219 0.000 1.048 10 I CA -0.111 61.240 61.300 0.084 0.000 1.383 10 I CB 0.999 39.055 38.000 0.094 0.000 1.412 10 I HN 0.403 nan 8.210 nan 0.000 0.531 11 L N 7.307 128.670 121.223 0.234 0.000 2.388 11 L HA 0.457 4.797 4.340 -0.000 0.000 0.264 11 L C -2.355 174.737 176.870 0.370 0.000 0.998 11 L CA -1.557 53.443 54.840 0.266 0.000 0.817 11 L CB 2.714 44.925 42.059 0.253 0.000 1.338 11 L HN 0.374 nan 8.230 nan 0.000 0.414 12 P HA 0.157 nan 4.420 nan 0.000 0.208 12 P C -0.894 176.636 177.300 0.383 0.000 1.837 12 P CA -0.119 63.222 63.100 0.401 0.000 0.953 12 P CB 0.201 32.095 31.700 0.323 0.000 1.870 13 V N -2.280 117.869 119.914 0.392 0.000 3.147 13 V HA 0.725 4.845 4.120 -0.000 0.000 0.306 13 V C -0.164 176.148 176.094 0.364 0.000 1.209 13 V CA -1.171 61.363 62.300 0.390 0.000 1.023 13 V CB 1.679 33.806 31.823 0.506 0.000 1.059 13 V HN 0.193 nan 8.190 nan 0.000 0.435 14 S N 1.480 117.373 115.700 0.321 0.000 2.572 14 S HA 0.260 4.730 4.470 -0.000 0.000 0.279 14 S C 0.984 175.794 174.600 0.349 0.000 1.341 14 S CA 0.310 58.678 58.200 0.280 0.000 1.043 14 S CB 1.285 64.617 63.200 0.219 0.000 0.887 14 S HN 1.427 nan 8.310 nan 0.000 0.516 15 V N 2.088 122.202 119.914 0.333 0.000 2.828 15 V HA -0.116 4.004 4.120 -0.000 0.000 0.260 15 V C 1.722 178.087 176.094 0.452 0.000 1.101 15 V CA 2.072 64.627 62.300 0.425 0.000 1.123 15 V CB -0.880 31.169 31.823 0.376 0.000 0.704 15 V HN 0.836 nan 8.190 nan 0.000 0.493 16 D N -0.595 119.991 120.400 0.310 0.000 2.262 16 D HA -0.033 4.606 4.640 -0.000 0.000 0.212 16 D C 2.177 178.570 176.300 0.156 0.000 0.964 16 D CA 0.644 54.773 54.000 0.215 0.000 0.875 16 D CB 0.089 40.991 40.800 0.171 0.000 0.996 16 D HN 0.560 nan 8.370 nan 0.000 0.497 17 E N 0.101 120.445 120.200 0.239 0.000 2.047 17 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 17 E C 1.923 178.641 176.600 0.198 0.000 0.987 17 E CA 0.606 57.198 56.400 0.319 0.000 0.799 17 E CB -0.361 29.610 29.700 0.452 0.000 0.752 17 E HN 0.267 nan 8.360 nan 0.000 0.449 18 Y N 2.268 122.650 120.300 0.138 0.000 2.132 18 Y HA -0.369 4.181 4.550 -0.000 0.000 0.280 18 Y C 2.557 178.299 175.900 -0.264 0.000 1.193 18 Y CA 2.332 60.440 58.100 0.014 0.000 1.157 18 Y CB -0.182 38.407 38.460 0.215 0.000 0.966 18 Y HN 0.051 nan 8.280 nan 0.000 0.511 19 Q N -0.726 118.790 119.800 -0.475 0.000 2.152 19 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 19 Q C 2.080 177.743 176.000 -0.561 0.000 0.985 19 Q CA 2.358 57.570 55.803 -0.985 0.000 0.863 19 Q CB -0.191 27.838 28.738 -1.181 0.000 0.904 19 Q HN 0.467 nan 8.270 nan 0.000 0.422 20 V N -0.275 119.423 119.914 -0.361 0.000 2.346 20 V HA -0.104 4.016 4.120 -0.000 0.000 0.244 20 V C 2.307 178.111 176.094 -0.484 0.000 1.037 20 V CA 1.585 63.742 62.300 -0.238 0.000 1.029 20 V CB -1.152 30.680 31.823 0.015 0.000 0.663 20 V HN 0.600 nan 8.190 nan 0.000 0.454 21 G N -0.111 108.085 108.800 -1.005 0.000 2.553 21 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.218 21 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.218 21 G C 1.512 175.755 174.900 -1.094 0.000 1.195 21 G CA 1.553 45.413 45.100 -2.067 0.000 0.779 21 G HN 0.577 nan 8.290 nan 0.000 0.577 22 Q N 0.051 119.288 119.800 -0.939 0.000 2.045 22 Q HA -0.061 4.279 4.340 -0.000 0.000 0.206 22 Q C 2.522 178.411 176.000 -0.184 0.000 0.991 22 Q CA 1.642 57.147 55.803 -0.498 0.000 0.851 22 Q CB -0.434 28.002 28.738 -0.503 0.000 0.911 22 Q HN 0.486 nan 8.270 nan 0.000 0.418 23 L N -0.345 120.748 121.223 -0.216 0.000 2.131 23 L HA -0.168 4.171 4.340 -0.000 0.000 0.210 23 L C 2.419 179.277 176.870 -0.020 0.000 1.092 23 L CA 1.243 56.034 54.840 -0.081 0.000 0.759 23 L CB -0.474 41.536 42.059 -0.081 0.000 0.903 23 L HN 0.423 nan 8.230 nan 0.000 0.435 24 Y N 0.099 120.286 120.300 -0.189 0.000 2.184 24 Y HA -0.199 4.351 4.550 -0.000 0.000 0.290 24 Y C 2.688 178.556 175.900 -0.052 0.000 1.129 24 Y CA 1.693 59.724 58.100 -0.114 0.000 1.144 24 Y CB -0.202 38.185 38.460 -0.122 0.000 0.995 24 Y HN 0.020 nan 8.280 nan 0.000 0.513 25 S N -0.503 115.079 115.700 -0.196 0.000 2.406 25 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 25 S C 2.150 176.790 174.600 0.066 0.000 1.020 25 S CA 1.089 59.181 58.200 -0.181 0.000 0.965 25 S CB -0.605 62.294 63.200 -0.501 0.000 0.798 25 S HN 0.326 nan 8.310 nan 0.000 0.488 26 V N 2.186 122.221 119.914 0.202 0.000 2.282 26 V HA -0.296 3.823 4.120 -0.000 0.000 0.249 26 V C 2.648 178.789 176.094 0.078 0.000 1.057 26 V CA 1.982 64.416 62.300 0.224 0.000 1.032 26 V CB -1.165 30.729 31.823 0.119 0.000 0.645 26 V HN 0.568 nan 8.190 nan 0.000 0.447 27 A N -0.956 121.844 122.820 -0.035 0.000 1.872 27 A HA -0.152 4.168 4.320 -0.000 0.000 0.214 27 A C 2.223 179.729 177.584 -0.130 0.000 1.187 27 A CA 1.420 53.410 52.037 -0.078 0.000 0.614 27 A CB -0.422 18.516 19.000 -0.104 0.000 0.826 27 A HN 0.501 nan 8.150 nan 0.000 0.442 28 E N 0.149 120.182 120.200 -0.278 0.000 2.038 28 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 28 E C 2.424 178.998 176.600 -0.044 0.000 1.000 28 E CA 1.319 57.541 56.400 -0.296 0.000 0.803 28 E CB -0.778 28.505 29.700 -0.695 0.000 0.750 28 E HN 0.521 nan 8.360 nan 0.000 0.448 29 A N 1.271 124.158 122.820 0.112 0.000 1.884 29 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 29 A C 2.540 180.178 177.584 0.090 0.000 1.197 29 A CA 2.466 54.603 52.037 0.166 0.000 0.637 29 A CB -0.852 18.305 19.000 0.260 0.000 0.827 29 A HN 0.244 nan 8.150 nan 0.000 0.450 30 S N -0.302 115.441 115.700 0.073 0.000 2.374 30 S HA -0.202 4.267 4.470 -0.000 0.000 0.227 30 S C 1.915 176.532 174.600 0.029 0.000 1.037 30 S CA 1.791 60.028 58.200 0.062 0.000 1.024 30 S CB -0.286 62.951 63.200 0.063 0.000 0.861 30 S HN 0.651 nan 8.310 nan 0.000 0.456 31 K N 0.970 121.368 120.400 -0.004 0.000 2.148 31 K HA 0.041 4.361 4.320 -0.000 0.000 0.204 31 K C 1.391 177.984 176.600 -0.011 0.000 1.050 31 K CA 1.004 57.278 56.287 -0.022 0.000 0.942 31 K CB -0.203 32.263 32.500 -0.056 0.000 0.724 31 K HN 0.176 nan 8.250 nan 0.000 0.446 32 N N 0.788 119.493 118.700 0.008 0.000 2.550 32 N HA -0.087 4.653 4.740 -0.000 0.000 0.186 32 N C 0.984 176.504 175.510 0.017 0.000 1.110 32 N CA 0.840 53.903 53.050 0.021 0.000 0.912 32 N CB 0.235 38.762 38.487 0.067 0.000 0.968 32 N HN 0.135 nan 8.380 nan 0.000 0.448 33 E N -0.958 119.251 120.200 0.014 0.000 2.465 33 E HA 0.168 4.518 4.350 -0.000 0.000 0.209 33 E C -0.123 176.481 176.600 0.006 0.000 0.951 33 E CA 0.277 56.680 56.400 0.004 0.000 0.997 33 E CB 0.337 30.035 29.700 -0.005 0.000 1.025 33 E HN 0.038 nan 8.360 nan 0.000 0.500 34 T N 0.714 115.272 114.554 0.007 0.000 2.845 34 T HA 0.660 5.010 4.350 -0.000 0.000 0.288 34 T C 0.164 174.856 174.700 -0.014 0.000 0.980 34 T CA 0.183 62.284 62.100 0.001 0.000 1.071 34 T CB 1.534 70.403 68.868 0.001 0.000 0.941 34 T HN 0.223 nan 8.240 nan 0.000 0.487 35 G N 0.352 109.139 108.800 -0.021 0.000 2.350 35 G HA2 0.436 4.396 3.960 -0.000 0.000 0.304 35 G HA3 0.436 4.396 3.960 -0.000 0.000 0.304 35 G C 0.334 175.219 174.900 -0.026 0.000 1.421 35 G CA 0.095 45.179 45.100 -0.027 0.000 0.934 35 G HN 1.207 nan 8.290 nan 0.000 0.632 36 G N -1.130 107.653 108.800 -0.028 0.000 2.233 36 G HA2 0.306 4.266 3.960 -0.000 0.000 0.270 36 G HA3 0.306 4.266 3.960 -0.000 0.000 0.270 36 G C 2.144 177.025 174.900 -0.031 0.000 1.011 36 G CA 1.466 46.551 45.100 -0.025 0.000 0.762 36 G HN 2.944 nan 8.290 nan 0.000 0.511 37 G N -1.699 107.071 108.800 -0.051 0.000 2.179 37 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.260 37 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.260 37 G C 0.153 175.016 174.900 -0.062 0.000 0.977 37 G CA 1.268 46.324 45.100 -0.072 0.000 0.641 37 G HN 1.234 nan 8.290 nan 0.000 0.533 38 E N -0.736 119.451 120.200 -0.021 0.000 2.264 38 E HA 0.711 5.061 4.350 -0.000 0.000 0.260 38 E C 0.715 177.339 176.600 0.040 0.000 0.961 38 E CA -0.562 55.862 56.400 0.040 0.000 0.834 38 E CB 2.013 31.739 29.700 0.045 0.000 1.230 38 E HN 1.353 nan 8.360 nan 0.000 0.412 39 G N -0.422 108.448 108.800 0.117 0.000 2.301 39 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.194 39 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.194 39 G C -1.181 173.857 174.900 0.231 0.000 1.266 39 G CA -0.496 44.676 45.100 0.121 0.000 1.210 39 G HN 0.457 nan 8.290 nan 0.000 0.524 40 V N 1.568 121.589 119.914 0.179 0.000 2.427 40 V HA 0.661 4.781 4.120 -0.000 0.000 0.286 40 V C 0.180 176.309 176.094 0.058 0.000 1.034 40 V CA -0.051 62.362 62.300 0.187 0.000 0.893 40 V CB 1.448 33.392 31.823 0.202 0.000 0.982 40 V HN 0.870 nan 8.190 nan 0.000 0.452 41 E N 4.164 124.378 120.200 0.024 0.000 2.191 41 E HA 0.547 4.897 4.350 -0.000 0.000 0.263 41 E C -1.628 174.906 176.600 -0.110 0.000 0.881 41 E CA -0.587 55.788 56.400 -0.041 0.000 0.757 41 E CB 2.161 31.852 29.700 -0.016 0.000 1.147 41 E HN 0.477 nan 8.360 nan 0.000 0.414 42 V N 6.305 126.155 119.914 -0.108 0.000 2.465 42 V HA 0.168 4.288 4.120 -0.000 0.000 0.279 42 V C 1.047 177.049 176.094 -0.153 0.000 1.045 42 V CA -0.255 61.961 62.300 -0.141 0.000 0.938 42 V CB 1.123 32.880 31.823 -0.110 0.000 0.986 42 V HN 0.829 nan 8.190 nan 0.000 0.467 43 L N 4.144 125.240 121.223 -0.212 0.000 2.347 43 L HA 0.320 4.660 4.340 -0.000 0.000 0.196 43 L C 0.091 176.871 176.870 -0.151 0.000 1.072 43 L CA 0.663 55.377 54.840 -0.209 0.000 0.817 43 L CB 0.371 42.207 42.059 -0.372 0.000 1.029 43 L HN 0.427 nan 8.230 nan 0.000 0.478 44 V N 0.552 120.363 119.914 -0.173 0.000 2.638 44 V HA 0.369 4.488 4.120 -0.000 0.000 0.306 44 V C -1.045 174.912 176.094 -0.228 0.000 1.052 44 V CA -0.604 61.601 62.300 -0.159 0.000 0.885 44 V CB 1.829 33.562 31.823 -0.151 0.000 0.999 44 V HN 0.212 nan 8.190 nan 0.000 0.424 45 N N 3.996 122.608 118.700 -0.147 0.000 2.762 45 N HA 0.372 5.112 4.740 -0.000 0.000 0.252 45 N C -0.850 174.634 175.510 -0.042 0.000 1.269 45 N CA -0.312 52.664 53.050 -0.123 0.000 0.799 45 N CB 1.126 39.564 38.487 -0.082 0.000 1.173 45 N HN 0.868 nan 8.380 nan 0.000 0.516 46 E N 1.095 121.292 120.200 -0.005 0.000 2.369 46 E HA 0.553 4.903 4.350 -0.000 0.000 0.270 46 E C -2.699 174.016 176.600 0.191 0.000 0.909 46 E CA -2.280 54.176 56.400 0.094 0.000 0.775 46 E CB 1.519 31.291 29.700 0.120 0.000 1.270 46 E HN 0.208 nan 8.360 nan 0.000 0.445 47 P HA -0.114 nan 4.420 nan 0.000 0.263 47 P C -1.288 176.173 177.300 0.269 0.000 1.175 47 P CA 0.642 63.846 63.100 0.173 0.000 0.761 47 P CB -0.133 31.623 31.700 0.092 0.000 0.794 48 Y N -1.576 118.822 120.300 0.163 0.000 2.512 48 Y HA 0.739 5.289 4.550 -0.000 0.000 0.348 48 Y C -0.668 175.307 175.900 0.126 0.000 0.990 48 Y CA -1.337 56.859 58.100 0.160 0.000 1.033 48 Y CB 1.276 39.865 38.460 0.214 0.000 1.259 48 Y HN 0.401 nan 8.280 nan 0.000 0.461 49 E N 1.007 121.184 120.200 -0.039 0.000 2.283 49 E HA 0.566 4.916 4.350 -0.000 0.000 0.258 49 E C -0.418 176.211 176.600 0.048 0.000 0.893 49 E CA -0.272 56.068 56.400 -0.101 0.000 0.798 49 E CB 0.958 30.621 29.700 -0.061 0.000 1.242 49 E HN 1.096 nan 8.360 nan 0.000 0.414 50 K N -0.355 120.091 120.400 0.077 0.000 2.354 50 K HA 0.617 4.936 4.320 -0.000 0.000 0.194 50 K C 1.120 177.733 176.600 0.022 0.000 1.045 50 K CA 2.531 58.864 56.287 0.076 0.000 1.026 50 K CB -0.310 32.245 32.500 0.092 0.000 0.866 50 K HN 1.599 nan 8.250 nan 0.000 0.530 51 D N -3.110 117.293 120.400 0.005 0.000 5.513 51 D HA 0.180 4.820 4.640 -0.000 0.000 0.361 51 D C 1.583 177.875 176.300 -0.013 0.000 1.899 51 D CA 0.317 54.313 54.000 -0.006 0.000 1.057 51 D CB -1.163 39.633 40.800 -0.007 0.000 1.571 51 D HN 0.697 nan 8.370 nan 0.000 0.704 52 G N 0.016 108.810 108.800 -0.011 0.000 2.689 52 G HA2 0.207 4.167 3.960 -0.000 0.000 0.216 52 G HA3 0.207 4.167 3.960 -0.000 0.000 0.216 52 G C 0.498 175.392 174.900 -0.009 0.000 1.119 52 G CA 1.985 47.079 45.100 -0.010 0.000 0.732 52 G HN 0.689 nan 8.290 nan 0.000 0.576 53 E N -1.215 118.976 120.200 -0.016 0.000 2.275 53 E HA 0.476 4.826 4.350 -0.000 0.000 0.270 53 E C -1.223 175.298 176.600 -0.132 0.000 0.882 53 E CA -0.856 55.530 56.400 -0.022 0.000 0.758 53 E CB 1.287 31.016 29.700 0.047 0.000 1.195 53 E HN -0.072 nan 8.360 nan 0.000 0.419 54 K N 1.875 122.180 120.400 -0.158 0.000 2.579 54 K HA 0.522 4.842 4.320 -0.000 0.000 0.225 54 K C -0.969 175.487 176.600 -0.240 0.000 0.992 54 K CA -0.355 55.790 56.287 -0.238 0.000 1.018 54 K CB 1.296 33.741 32.500 -0.091 0.000 1.249 54 K HN 0.555 nan 8.250 nan 0.000 0.489 55 G N 1.055 109.489 108.800 -0.610 0.000 2.766 55 G HA2 0.424 4.384 3.960 -0.000 0.000 0.288 55 G HA3 0.424 4.384 3.960 -0.000 0.000 0.288 55 G C -1.537 173.441 174.900 0.129 0.000 1.408 55 G CA -0.538 44.517 45.100 -0.075 0.000 0.852 55 G HN 0.351 nan 8.290 nan 0.000 0.487 56 Q N -0.797 119.286 119.800 0.471 0.000 2.256 56 Q HA 0.611 4.951 4.340 -0.000 0.000 0.257 56 Q C -1.709 174.550 176.000 0.431 0.000 0.936 56 Q CA -0.743 55.307 55.803 0.410 0.000 0.903 56 Q CB 1.412 30.271 28.738 0.202 0.000 1.263 56 Q HN 0.586 nan 8.270 nan 0.000 0.440 57 Y N 2.030 122.420 120.300 0.151 0.000 2.409 57 Y HA 0.698 5.248 4.550 -0.000 0.000 0.343 57 Y C -1.275 174.515 175.900 -0.184 0.000 0.973 57 Y CA -0.565 57.423 58.100 -0.186 0.000 1.064 57 Y CB 1.650 39.894 38.460 -0.360 0.000 1.207 57 Y HN 0.710 nan 8.280 nan 0.000 0.452 58 T N 2.542 116.562 114.554 -0.890 0.000 2.893 58 T HA 0.393 4.743 4.350 -0.000 0.000 0.291 58 T C -1.621 172.579 174.700 -0.834 0.000 1.028 58 T CA -0.738 60.927 62.100 -0.726 0.000 0.995 58 T CB 1.507 70.169 68.868 -0.344 0.000 1.051 58 T HN 0.912 nan 8.240 nan 0.000 0.470 59 H N 1.017 119.696 119.070 -0.653 0.000 2.906 59 H HA 0.513 5.069 4.556 -0.000 0.000 0.324 59 H C -0.931 174.232 175.328 -0.276 0.000 0.973 59 H CA -0.819 54.987 56.048 -0.403 0.000 1.321 59 H CB 0.818 30.404 29.762 -0.293 0.000 1.535 59 H HN 0.539 nan 8.280 nan 0.000 0.518 60 K N 4.405 124.731 120.400 -0.123 0.000 2.350 60 K HA 0.530 4.850 4.320 -0.000 0.000 0.241 60 K C -0.951 175.429 176.600 -0.367 0.000 0.994 60 K CA -0.905 55.202 56.287 -0.299 0.000 0.839 60 K CB 2.453 34.719 32.500 -0.390 0.000 1.244 60 K HN 0.416 nan 8.250 nan 0.000 0.443 61 I N 1.750 122.078 120.570 -0.403 0.000 2.466 61 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 61 I C -1.130 174.817 176.117 -0.284 0.000 1.026 61 I CA -0.759 60.281 61.300 -0.433 0.000 1.078 61 I CB 1.357 39.071 38.000 -0.476 0.000 1.249 61 I HN 0.478 nan 8.210 nan 0.000 0.429 62 Y N 4.465 124.702 120.300 -0.105 0.000 2.350 62 Y HA 0.319 4.868 4.550 -0.000 0.000 0.340 62 Y C 0.360 176.193 175.900 -0.111 0.000 1.006 62 Y CA -0.671 57.406 58.100 -0.038 0.000 1.166 62 Y CB 0.724 39.176 38.460 -0.014 0.000 1.168 62 Y HN 0.426 nan 8.280 nan 0.000 0.502 63 H N 5.610 124.755 119.070 0.124 0.000 2.519 63 H HA 0.407 4.963 4.556 -0.000 0.000 0.316 63 H C -0.790 174.557 175.328 0.031 0.000 1.065 63 H CA -0.402 55.673 56.048 0.045 0.000 1.264 63 H CB 1.333 31.102 29.762 0.012 0.000 1.413 63 H HN 0.537 nan 8.280 nan 0.000 0.465 64 L N 3.052 124.323 121.223 0.080 0.000 2.381 64 L HA 0.219 4.559 4.340 -0.000 0.000 0.274 64 L C 0.356 177.229 176.870 0.006 0.000 0.988 64 L CA -0.154 54.703 54.840 0.030 0.000 0.824 64 L CB 2.520 44.577 42.059 -0.003 0.000 1.263 64 L HN 0.590 nan 8.230 nan 0.000 0.410 65 Q N 0.688 120.485 119.800 -0.006 0.000 1.810 65 Q HA 0.067 4.407 4.340 -0.000 0.000 0.150 65 Q C 1.316 177.290 176.000 -0.043 0.000 0.456 65 Q CA 0.689 56.479 55.803 -0.022 0.000 0.727 65 Q CB 0.574 29.309 28.738 -0.005 0.000 0.890 65 Q HN 0.671 nan 8.270 nan 0.000 0.301 66 S N -0.482 115.199 115.700 -0.031 0.000 2.548 66 S HA 0.184 4.653 4.470 -0.000 0.000 0.215 66 S C 1.027 175.604 174.600 -0.038 0.000 0.976 66 S CA 0.019 58.196 58.200 -0.038 0.000 0.908 66 S CB 0.127 63.312 63.200 -0.025 0.000 0.781 66 S HN 0.252 nan 8.310 nan 0.000 0.519 67 K N 1.571 121.951 120.400 -0.033 0.000 2.487 67 K HA 0.170 4.490 4.320 -0.000 0.000 0.192 67 K C 0.385 176.967 176.600 -0.031 0.000 1.027 67 K CA 0.243 56.513 56.287 -0.029 0.000 1.054 67 K CB 0.178 32.662 32.500 -0.026 0.000 0.824 67 K HN 0.525 nan 8.250 nan 0.000 0.510 68 V N -1.766 118.112 119.914 -0.061 0.000 2.919 68 V HA 0.511 4.631 4.120 -0.000 0.000 0.316 68 V C -2.870 173.105 176.094 -0.198 0.000 1.077 68 V CA -3.302 58.940 62.300 -0.097 0.000 0.977 68 V CB 1.667 33.412 31.823 -0.130 0.000 1.039 68 V HN -0.195 nan 8.190 nan 0.000 0.441 69 P HA 0.269 nan 4.420 nan 0.000 0.272 69 P C 1.016 178.068 177.300 -0.414 0.000 1.230 69 P CA 0.031 62.906 63.100 -0.374 0.000 0.788 69 P CB 0.457 31.827 31.700 -0.551 0.000 0.949 70 T N 1.044 115.471 114.554 -0.210 0.000 2.653 70 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 70 T C 1.345 175.943 174.700 -0.169 0.000 1.035 70 T CA 2.227 64.247 62.100 -0.135 0.000 1.154 70 T CB -1.080 67.768 68.868 -0.033 0.000 0.862 70 T HN 0.597 nan 8.240 nan 0.000 0.441 71 F N 0.795 120.628 119.950 -0.194 0.000 2.333 71 F HA 0.051 4.578 4.527 -0.000 0.000 0.300 71 F C 1.908 177.542 175.800 -0.277 0.000 1.083 71 F CA 0.170 58.041 58.000 -0.215 0.000 1.395 71 F CB -0.955 37.910 39.000 -0.225 0.000 1.056 71 F HN -0.025 nan 8.300 nan 0.000 0.529 72 V N 0.334 119.725 119.914 -0.872 0.000 2.426 72 V HA 0.002 4.121 4.120 -0.000 0.000 0.242 72 V C 1.927 177.791 176.094 -0.383 0.000 1.036 72 V CA 0.619 62.493 62.300 -0.711 0.000 1.044 72 V CB -0.586 30.747 31.823 -0.817 0.000 0.688 72 V HN 0.156 nan 8.190 nan 0.000 0.462 76 A N -0.259 122.554 122.820 -0.011 0.000 2.365 76 A HA 0.810 5.130 4.320 -0.000 0.000 0.318 76 A C -1.830 175.736 177.584 -0.030 0.000 1.091 76 A CA -0.885 51.130 52.037 -0.036 0.000 0.763 76 A CB 1.126 20.090 19.000 -0.060 0.000 1.248 76 A HN 0.017 nan 8.150 nan 0.000 0.442 77 P HA 0.035 nan 4.420 nan 0.000 0.219 77 P C 1.504 178.789 177.300 -0.025 0.000 1.150 77 P CA 1.830 64.917 63.100 -0.022 0.000 0.814 77 P CB 0.243 31.927 31.700 -0.026 0.000 0.787 78 E N -0.102 120.078 120.200 -0.034 0.000 2.333 78 E HA 0.035 4.385 4.350 -0.000 0.000 0.198 78 E C 1.603 178.189 176.600 -0.024 0.000 1.007 78 E CA 1.098 57.483 56.400 -0.026 0.000 0.845 78 E CB -1.831 27.853 29.700 -0.026 0.000 0.766 78 E HN 0.326 nan 8.360 nan 0.000 0.507 79 G N -1.593 107.188 108.800 -0.032 0.000 2.198 79 G HA2 0.174 4.134 3.960 -0.000 0.000 0.260 79 G HA3 0.174 4.134 3.960 -0.000 0.000 0.260 79 G C 0.373 175.248 174.900 -0.042 0.000 1.025 79 G CA 0.850 45.926 45.100 -0.039 0.000 0.769 79 G HN 1.754 nan 8.290 nan 0.000 0.507 80 A N -0.993 121.805 122.820 -0.037 0.000 2.594 80 A HA 0.884 5.204 4.320 -0.000 0.000 0.295 80 A C -0.781 176.786 177.584 -0.028 0.000 1.071 80 A CA -0.615 51.406 52.037 -0.026 0.000 0.685 80 A CB 1.424 20.424 19.000 -0.000 0.000 1.285 80 A HN 0.921 nan 8.150 nan 0.000 0.405 81 L N 0.848 122.054 121.223 -0.027 0.000 2.388 81 L HA 0.535 4.875 4.340 -0.000 0.000 0.264 81 L C -0.831 176.004 176.870 -0.058 0.000 0.998 81 L CA -0.862 53.959 54.840 -0.032 0.000 0.817 81 L CB 2.623 44.656 42.059 -0.044 0.000 1.338 81 L HN 0.782 nan 8.230 nan 0.000 0.414 82 N N 2.510 121.167 118.700 -0.070 0.000 2.407 82 N HA 0.621 5.361 4.740 -0.000 0.000 0.277 82 N C -1.120 174.388 175.510 -0.004 0.000 0.995 82 N CA -0.513 52.436 53.050 -0.168 0.000 0.903 82 N CB 1.733 40.115 38.487 -0.175 0.000 1.218 82 N HN 0.438 nan 8.380 nan 0.000 0.487 83 I N -1.524 119.068 120.570 0.037 0.000 2.530 83 I HA 0.484 4.654 4.170 -0.000 0.000 0.297 83 I C -0.524 175.663 176.117 0.116 0.000 1.011 83 I CA -0.725 60.697 61.300 0.203 0.000 1.107 83 I CB 1.686 39.896 38.000 0.350 0.000 1.285 83 I HN 0.349 nan 8.210 nan 0.000 0.436 84 H N 3.993 123.135 119.070 0.120 0.000 2.487 84 H HA 0.334 4.889 4.556 -0.000 0.000 0.333 84 H C -0.912 174.448 175.328 0.054 0.000 1.114 84 H CA -0.233 55.864 56.048 0.082 0.000 1.310 84 H CB 2.289 32.145 29.762 0.156 0.000 1.462 84 H HN 0.654 nan 8.280 nan 0.000 0.516 85 E N 3.494 123.734 120.200 0.067 0.000 2.185 85 E HA 0.207 4.556 4.350 -0.000 0.000 0.261 85 E C -1.165 175.412 176.600 -0.039 0.000 0.879 85 E CA -0.791 55.608 56.400 -0.002 0.000 0.756 85 E CB 0.841 30.464 29.700 -0.127 0.000 1.152 85 E HN 0.531 nan 8.360 nan 0.000 0.416 86 K N 2.453 122.810 120.400 -0.073 0.000 2.307 86 K HA 0.632 4.952 4.320 -0.000 0.000 0.263 86 K C -0.961 175.451 176.600 -0.313 0.000 0.973 86 K CA -0.717 55.419 56.287 -0.253 0.000 0.846 86 K CB 1.969 34.324 32.500 -0.243 0.000 1.100 86 K HN 0.412 nan 8.250 nan 0.000 0.438 87 A N 3.267 125.819 122.820 -0.447 0.000 2.371 87 A HA 0.542 4.862 4.320 -0.000 0.000 0.311 87 A C -1.447 175.893 177.584 -0.406 0.000 1.068 87 A CA -0.753 51.126 52.037 -0.265 0.000 0.744 87 A CB 0.913 19.846 19.000 -0.113 0.000 1.239 87 A HN 0.739 nan 8.150 nan 0.000 0.435 88 W N 3.352 124.671 121.300 0.030 0.000 2.322 88 W HA 0.206 4.866 4.660 -0.000 0.000 0.321 88 W C 0.032 176.618 176.519 0.112 0.000 0.991 88 W CA -0.855 56.451 57.345 -0.064 0.000 1.448 88 W CB 1.071 30.382 29.460 -0.248 0.000 1.239 88 W HN 0.744 nan 8.180 nan 0.000 0.399 89 N N 2.746 121.639 118.700 0.322 0.000 2.555 89 N HA 0.221 4.961 4.740 -0.000 0.000 0.244 89 N C -0.175 175.575 175.510 0.399 0.000 1.114 89 N CA 0.162 53.398 53.050 0.310 0.000 0.963 89 N CB 0.934 39.554 38.487 0.222 0.000 1.276 89 N HN 0.279 nan 8.380 nan 0.000 0.510 90 A N 4.772 127.822 122.820 0.384 0.000 3.293 90 A HA 0.090 4.410 4.320 -0.000 0.000 0.282 90 A C -0.108 177.634 177.584 0.263 0.000 1.394 90 A CA -0.656 51.577 52.037 0.326 0.000 1.118 90 A CB -0.644 18.551 19.000 0.325 0.000 1.133 90 A HN 0.700 nan 8.150 nan 0.000 0.627 91 Y N 1.958 122.360 120.300 0.170 0.000 2.987 91 Y HA 0.072 4.622 4.550 -0.000 0.000 0.339 91 Y C -1.133 174.878 175.900 0.186 0.000 1.272 91 Y CA -0.196 57.999 58.100 0.159 0.000 1.562 91 Y CB 0.795 39.311 38.460 0.093 0.000 1.253 91 Y HN 0.448 nan 8.280 nan 0.000 0.604 92 P HA 0.038 nan 4.420 nan 0.000 0.254 92 P C -1.448 175.769 177.300 -0.140 0.000 1.494 92 P CA 0.447 63.077 63.100 -0.783 0.000 0.961 92 P CB -0.368 31.050 31.700 -0.469 0.000 1.493 93 Y N 0.040 120.162 120.300 -0.297 0.000 2.393 93 Y HA 0.558 5.108 4.550 -0.000 0.000 0.341 93 Y C -1.041 174.737 175.900 -0.204 0.000 0.988 93 Y CA -0.901 56.847 58.100 -0.587 0.000 1.078 93 Y CB 1.376 39.075 38.460 -1.270 0.000 1.203 93 Y HN -0.048 nan 8.280 nan 0.000 0.453 94 C N 7.045 125.830 119.300 -0.858 0.000 2.797 94 C HA 0.772 5.232 4.460 -0.000 0.000 0.306 94 C C -1.322 173.337 174.990 -0.552 0.000 1.207 94 C CA -0.710 58.093 59.018 -0.360 0.000 1.507 94 C CB 1.285 29.002 27.740 -0.038 0.000 2.028 94 C HN 1.030 nan 8.230 nan 0.000 0.475 95 R N 3.166 123.622 120.500 -0.073 0.000 2.502 95 R HA 0.662 5.001 4.340 -0.000 0.000 0.298 95 R C -1.496 174.939 176.300 0.225 0.000 1.018 95 R CA -0.007 56.132 56.100 0.066 0.000 0.899 95 R CB 1.592 32.018 30.300 0.211 0.000 1.181 95 R HN 0.757 nan 8.270 nan 0.000 0.444 96 T N 3.259 117.898 114.554 0.142 0.000 2.861 96 T HA 0.452 4.802 4.350 -0.000 0.000 0.287 96 T C -1.079 173.702 174.700 0.135 0.000 1.003 96 T CA -0.597 61.586 62.100 0.138 0.000 0.977 96 T CB 1.874 70.788 68.868 0.078 0.000 0.996 96 T HN 0.312 nan 8.240 nan 0.000 0.448 97 V N 4.254 124.257 119.914 0.147 0.000 2.482 97 V HA 0.504 4.624 4.120 -0.000 0.000 0.295 97 V C -0.526 175.614 176.094 0.076 0.000 1.026 97 V CA -0.747 61.624 62.300 0.117 0.000 0.856 97 V CB 1.254 33.193 31.823 0.192 0.000 1.001 97 V HN 0.803 nan 8.190 nan 0.000 0.424 98 I N 4.616 125.202 120.570 0.027 0.000 2.412 98 I HA 0.780 4.950 4.170 -0.000 0.000 0.296 98 I C 0.119 176.216 176.117 -0.033 0.000 0.987 98 I CA -0.131 61.201 61.300 0.053 0.000 1.180 98 I CB 2.344 40.410 38.000 0.111 0.000 1.340 98 I HN 0.732 nan 8.210 nan 0.000 0.455 99 T N 1.737 116.396 114.554 0.175 0.000 2.894 99 T HA 0.411 4.760 4.350 -0.000 0.000 0.309 99 T C -1.002 173.975 174.700 0.461 0.000 1.208 99 T CA -0.993 61.243 62.100 0.228 0.000 1.016 99 T CB 2.179 71.130 68.868 0.138 0.000 1.192 99 T HN 0.579 nan 8.240 nan 0.000 0.491 100 N N 0.307 119.311 118.700 0.507 0.000 2.310 100 N HA 0.209 4.949 4.740 -0.000 0.000 0.292 100 N C 0.350 176.025 175.510 0.275 0.000 1.049 100 N CA -0.458 52.839 53.050 0.411 0.000 0.849 100 N CB 2.511 41.238 38.487 0.399 0.000 1.532 100 N HN 0.778 nan 8.380 nan 0.000 0.479 101 E N 1.269 121.602 120.200 0.222 0.000 2.118 101 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 101 E C 0.128 176.837 176.600 0.181 0.000 0.992 101 E CA 1.371 57.860 56.400 0.148 0.000 0.804 101 E CB -0.051 29.717 29.700 0.114 0.000 0.741 101 E HN 0.563 nan 8.360 nan 0.000 0.458 105 E N 0.707 120.912 120.200 0.008 0.000 2.562 105 E HA 0.132 4.482 4.350 -0.000 0.000 0.214 105 E C -0.077 176.541 176.600 0.030 0.000 0.979 105 E CA 0.052 56.463 56.400 0.018 0.000 1.002 105 E CB 1.009 30.709 29.700 0.001 0.000 1.048 105 E HN 0.485 nan 8.360 nan 0.000 0.488 106 D N 0.224 120.641 120.400 0.029 0.000 2.347 106 D HA -0.016 4.624 4.640 -0.000 0.000 0.213 106 D C -0.237 176.152 176.300 0.149 0.000 0.985 106 D CA 0.532 54.552 54.000 0.035 0.000 0.879 106 D CB 0.213 40.978 40.800 -0.057 0.000 0.919 106 D HN 0.045 nan 8.370 nan 0.000 0.526 107 F N 1.462 121.441 119.950 0.049 0.000 2.477 107 F HA 0.502 5.029 4.527 -0.000 0.000 0.335 107 F C -1.414 174.479 175.800 0.156 0.000 1.130 107 F CA -1.374 56.723 58.000 0.162 0.000 0.948 107 F CB 1.242 40.383 39.000 0.235 0.000 1.154 107 F HN -0.311 nan 8.300 nan 0.000 0.439 108 L N 7.503 128.429 121.223 -0.495 0.000 2.493 108 L HA 0.645 4.985 4.340 -0.000 0.000 0.265 108 L C -1.856 174.705 176.870 -0.516 0.000 0.954 108 L CA -0.545 53.956 54.840 -0.565 0.000 0.844 108 L CB 1.988 43.936 42.059 -0.186 0.000 1.302 108 L HN 0.566 nan 8.230 nan 0.000 0.405 109 I N 4.417 124.692 120.570 -0.491 0.000 2.389 109 I HA 0.491 4.661 4.170 -0.000 0.000 0.288 109 I C -0.540 175.520 176.117 -0.094 0.000 0.999 109 I CA -0.424 60.755 61.300 -0.202 0.000 1.129 109 I CB 1.620 39.552 38.000 -0.114 0.000 1.288 109 I HN 0.542 nan 8.210 nan 0.000 0.444 110 K N 6.985 127.363 120.400 -0.038 0.000 2.345 110 K HA 0.712 5.032 4.320 -0.000 0.000 0.255 110 K C -1.547 175.072 176.600 0.033 0.000 0.934 110 K CA -0.579 55.714 56.287 0.010 0.000 0.801 110 K CB 1.423 33.931 32.500 0.013 0.000 1.137 110 K HN 0.461 nan 8.250 nan 0.000 0.424 111 I N 3.266 123.865 120.570 0.048 0.000 2.382 111 I HA 0.277 4.447 4.170 -0.000 0.000 0.286 111 I C -0.858 175.249 176.117 -0.016 0.000 1.002 111 I CA -0.342 60.988 61.300 0.050 0.000 1.135 111 I CB 1.911 39.969 38.000 0.097 0.000 1.288 111 I HN 0.542 nan 8.210 nan 0.000 0.448 112 E N 4.382 124.541 120.200 -0.069 0.000 2.185 112 E HA 0.583 4.933 4.350 -0.000 0.000 0.261 112 E C -1.021 175.515 176.600 -0.106 0.000 0.879 112 E CA -0.603 55.711 56.400 -0.144 0.000 0.756 112 E CB 1.787 31.473 29.700 -0.024 0.000 1.152 112 E HN 0.514 nan 8.360 nan 0.000 0.416 113 T N 1.790 116.156 114.554 -0.314 0.000 2.885 113 T HA 0.434 4.784 4.350 -0.000 0.000 0.285 113 T C -1.047 173.382 174.700 -0.452 0.000 1.019 113 T CA -0.683 61.264 62.100 -0.254 0.000 1.010 113 T CB 0.881 69.521 68.868 -0.380 0.000 1.022 113 T HN 0.364 nan 8.240 nan 0.000 0.466 114 W N 1.780 122.908 121.300 -0.286 0.000 2.475 114 W HA 0.382 5.042 4.660 -0.000 0.000 0.320 114 W C -0.459 175.873 176.519 -0.311 0.000 1.022 114 W CA -0.780 56.410 57.345 -0.257 0.000 1.240 114 W CB 1.017 30.263 29.460 -0.356 0.000 1.328 114 W HN 0.740 nan 8.180 nan 0.000 0.439 115 H N 3.404 122.592 119.070 0.197 0.000 2.652 115 H HA 0.326 4.882 4.556 -0.000 0.000 0.298 115 H C -0.159 175.266 175.328 0.161 0.000 1.076 115 H CA -0.137 55.971 56.048 0.101 0.000 1.360 115 H CB 0.781 30.475 29.762 -0.113 0.000 1.421 115 H HN -0.001 nan 8.280 nan 0.000 0.464 116 K N 4.259 124.826 120.400 0.278 0.000 2.371 116 K HA 0.265 4.585 4.320 -0.000 0.000 0.251 116 K C -2.756 173.986 176.600 0.236 0.000 0.934 116 K CA -2.091 54.320 56.287 0.206 0.000 0.798 116 K CB 2.363 34.918 32.500 0.092 0.000 1.204 116 K HN 0.338 nan 8.250 nan 0.000 0.427 117 P HA 0.078 nan 4.420 nan 0.000 0.220 117 P C -1.329 176.164 177.300 0.321 0.000 1.806 117 P CA 0.007 63.276 63.100 0.283 0.000 0.976 117 P CB -0.130 31.709 31.700 0.232 0.000 1.952 118 D N -0.456 120.081 120.400 0.229 0.000 2.958 118 D HA 0.221 4.861 4.640 -0.000 0.000 0.306 118 D C -0.290 175.920 176.300 -0.150 0.000 1.226 118 D CA -0.769 53.269 54.000 0.064 0.000 1.032 118 D CB 0.400 41.247 40.800 0.078 0.000 1.400 118 D HN -0.109 nan 8.370 nan 0.000 0.587 119 L N -0.038 121.040 121.223 -0.242 0.000 3.084 119 L HA 0.553 4.892 4.340 -0.000 0.000 0.238 119 L C 1.112 177.899 176.870 -0.138 0.000 1.327 119 L CA -0.199 54.469 54.840 -0.287 0.000 1.094 119 L CB 0.125 41.942 42.059 -0.404 0.000 1.477 119 L HN 0.861 nan 8.230 nan 0.000 0.514 120 G N 0.314 109.053 108.800 -0.102 0.000 2.203 120 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.263 120 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.263 120 G C 0.796 175.762 174.900 0.110 0.000 1.012 120 G CA 0.873 45.870 45.100 -0.173 0.000 0.749 120 G HN 0.512 nan 8.290 nan 0.000 0.512 121 T N -2.040 112.591 114.554 0.129 0.000 3.129 121 T HA 0.300 4.649 4.350 -0.000 0.000 0.251 121 T C 0.834 175.636 174.700 0.170 0.000 1.117 121 T CA 0.571 62.743 62.100 0.121 0.000 1.034 121 T CB 0.195 69.081 68.868 0.029 0.000 0.968 121 T HN 0.603 nan 8.240 nan 0.000 0.526 122 Q N 2.080 122.047 119.800 0.279 0.000 2.294 122 Q HA 0.274 4.614 4.340 -0.000 0.000 0.257 122 Q C -0.564 175.538 176.000 0.170 0.000 0.955 122 Q CA -0.497 55.378 55.803 0.121 0.000 0.936 122 Q CB 0.862 29.538 28.738 -0.103 0.000 1.188 122 Q HN 0.261 nan 8.270 nan 0.000 0.420 123 E N 2.556 122.814 120.200 0.097 0.000 2.338 123 E HA -0.009 4.341 4.350 -0.000 0.000 0.272 123 E C 0.323 176.800 176.600 -0.205 0.000 1.029 123 E CA -0.084 56.391 56.400 0.126 0.000 0.872 123 E CB 0.341 30.156 29.700 0.191 0.000 1.015 123 E HN 0.539 nan 8.360 nan 0.000 0.417 124 N N 1.678 120.038 118.700 -0.566 0.000 2.758 124 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 124 N C 0.590 175.743 175.510 -0.594 0.000 1.076 124 N CA 0.809 53.160 53.050 -1.165 0.000 0.696 124 N CB -1.074 36.592 38.487 -1.368 0.000 0.979 124 N HN 0.333 nan 8.380 nan 0.000 0.550 125 V N -3.166 116.474 119.914 -0.457 0.000 3.026 125 V HA -0.108 4.012 4.120 -0.000 0.000 0.265 125 V C 1.632 177.448 176.094 -0.464 0.000 1.121 125 V CA 1.856 63.821 62.300 -0.560 0.000 1.142 125 V CB -0.640 30.656 31.823 -0.878 0.000 0.730 125 V HN 0.427 nan 8.190 nan 0.000 0.503 126 H N 0.694 119.631 119.070 -0.222 0.000 2.539 126 H HA 0.325 4.881 4.556 -0.000 0.000 0.269 126 H C 0.641 175.935 175.328 -0.056 0.000 0.980 126 H CA -0.057 56.005 56.048 0.024 0.000 1.152 126 H CB 0.201 30.032 29.762 0.114 0.000 1.407 126 H HN 0.347 nan 8.280 nan 0.000 0.564 127 K N 0.259 120.576 120.400 -0.139 0.000 3.096 127 K HA -0.197 4.123 4.320 -0.000 0.000 0.266 127 K C -0.491 176.059 176.600 -0.083 0.000 1.043 127 K CA 0.276 56.474 56.287 -0.149 0.000 0.758 127 K CB -2.347 30.091 32.500 -0.104 0.000 1.260 127 K HN 0.417 nan 8.250 nan 0.000 0.481 128 L N 0.990 122.158 121.223 -0.091 0.000 2.473 128 L HA 0.076 4.415 4.340 -0.000 0.000 0.268 128 L C 1.573 178.449 176.870 0.010 0.000 1.215 128 L CA 0.679 55.532 54.840 0.022 0.000 0.823 128 L CB 0.090 42.237 42.059 0.146 0.000 1.099 128 L HN 0.471 nan 8.230 nan 0.000 0.483 129 E N 2.274 122.502 120.200 0.047 0.000 2.392 129 E HA 0.095 4.445 4.350 -0.000 0.000 0.264 129 E C -1.909 174.737 176.600 0.076 0.000 1.024 129 E CA -1.376 55.048 56.400 0.039 0.000 0.903 129 E CB -0.289 29.432 29.700 0.036 0.000 0.963 129 E HN 0.498 nan 8.360 nan 0.000 0.432 130 P HA -0.206 nan 4.420 nan 0.000 0.216 130 P C 1.728 179.071 177.300 0.071 0.000 1.157 130 P CA 2.695 65.849 63.100 0.089 0.000 0.880 130 P CB 0.167 31.894 31.700 0.045 0.000 0.791 131 E N -0.186 120.028 120.200 0.024 0.000 2.038 131 E HA -0.217 4.132 4.350 -0.000 0.000 0.195 131 E C 2.170 178.719 176.600 -0.085 0.000 1.000 131 E CA 1.867 58.247 56.400 -0.034 0.000 0.803 131 E CB -1.694 28.003 29.700 -0.005 0.000 0.750 131 E HN 0.278 nan 8.360 nan 0.000 0.448 132 A N -0.098 122.733 122.820 0.019 0.000 1.865 132 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 132 A C 2.246 179.877 177.584 0.079 0.000 1.191 132 A CA 1.818 53.891 52.037 0.060 0.000 0.623 132 A CB -1.123 17.945 19.000 0.114 0.000 0.826 132 A HN 0.807 nan 8.150 nan 0.000 0.444 133 W N 1.024 122.286 121.300 -0.063 0.000 2.331 133 W HA -0.306 4.354 4.660 -0.000 0.000 0.291 133 W C 2.418 178.882 176.519 -0.092 0.000 1.214 133 W CA 2.725 60.039 57.345 -0.052 0.000 1.228 133 W CB 0.003 29.445 29.460 -0.032 0.000 1.135 133 W HN 0.432 nan 8.180 nan 0.000 0.537 134 K N 0.009 120.287 120.400 -0.204 0.000 2.281 134 K HA -0.214 4.106 4.320 -0.000 0.000 0.203 134 K C 1.183 177.523 176.600 -0.434 0.000 1.046 134 K CA 1.814 57.879 56.287 -0.369 0.000 0.938 134 K CB -1.216 31.069 32.500 -0.360 0.000 0.737 134 K HN 0.463 nan 8.250 nan 0.000 0.458 135 H N -0.805 118.160 119.070 -0.176 0.000 2.487 135 H HA 0.290 4.846 4.556 -0.000 0.000 0.290 135 H C -0.688 174.498 175.328 -0.238 0.000 1.081 135 H CA -0.478 55.468 56.048 -0.171 0.000 1.116 135 H CB -0.303 29.405 29.762 -0.091 0.000 1.560 135 H HN 0.130 nan 8.280 nan 0.000 0.548 136 V N 1.356 121.067 119.914 -0.338 0.000 2.370 136 V HA 0.098 4.218 4.120 -0.000 0.000 0.279 136 V C 0.655 176.490 176.094 -0.432 0.000 1.029 136 V CA -0.820 61.248 62.300 -0.387 0.000 0.870 136 V CB 2.327 33.819 31.823 -0.552 0.000 0.984 136 V HN 0.277 nan 8.190 nan 0.000 0.451 137 E N 3.294 123.315 120.200 -0.299 0.000 2.259 137 E HA 0.518 4.868 4.350 -0.000 0.000 0.281 137 E C -0.066 176.366 176.600 -0.279 0.000 1.037 137 E CA -0.484 55.760 56.400 -0.261 0.000 0.854 137 E CB 1.151 30.726 29.700 -0.208 0.000 1.051 137 E HN 0.853 nan 8.360 nan 0.000 0.409 138 A N 4.396 127.079 122.820 -0.229 0.000 2.269 138 A HA 0.385 4.705 4.320 -0.000 0.000 0.302 138 A C -0.666 176.799 177.584 -0.199 0.000 1.266 138 A CA -0.588 51.326 52.037 -0.205 0.000 0.894 138 A CB 0.617 19.559 19.000 -0.097 0.000 1.147 138 A HN 0.399 nan 8.150 nan 0.000 0.537 139 V N 3.622 123.371 119.914 -0.276 0.000 2.409 139 V HA 0.258 4.378 4.120 -0.000 0.000 0.291 139 V C -1.005 174.961 176.094 -0.214 0.000 1.020 139 V CA -0.503 61.722 62.300 -0.125 0.000 0.848 139 V CB 0.806 32.658 31.823 0.049 0.000 0.990 139 V HN 0.742 nan 8.190 nan 0.000 0.430 140 Y N 4.389 124.724 120.300 0.058 0.000 2.365 140 Y HA 0.457 5.006 4.550 -0.000 0.000 0.340 140 Y C 0.531 176.475 175.900 0.074 0.000 1.016 140 Y CA -0.410 57.714 58.100 0.040 0.000 1.196 140 Y CB 0.987 39.443 38.460 -0.006 0.000 1.167 140 Y HN 0.444 nan 8.280 nan 0.000 0.509 141 I N 4.503 125.173 120.570 0.168 0.000 2.297 141 I HA 0.074 4.244 4.170 -0.000 0.000 0.291 141 I C -0.405 175.809 176.117 0.161 0.000 1.033 141 I CA -0.311 61.078 61.300 0.148 0.000 1.253 141 I CB 0.782 38.850 38.000 0.113 0.000 1.396 141 I HN 0.582 nan 8.210 nan 0.000 0.476 142 D N 7.761 128.266 120.400 0.174 0.000 2.373 142 D HA 0.145 4.785 4.640 -0.000 0.000 0.227 142 D C 1.108 177.512 176.300 0.174 0.000 1.091 142 D CA -0.499 53.638 54.000 0.229 0.000 0.840 142 D CB 1.323 42.260 40.800 0.229 0.000 1.060 142 D HN 0.582 nan 8.370 nan 0.000 0.502 143 I N 1.365 122.005 120.570 0.117 0.000 3.083 143 I HA -0.021 4.148 4.170 -0.000 0.000 0.273 143 I C 1.025 177.075 176.117 -0.110 0.000 1.297 143 I CA 0.753 62.030 61.300 -0.038 0.000 1.452 143 I CB 0.131 38.039 38.000 -0.153 0.000 1.078 143 I HN 0.240 nan 8.210 nan 0.000 0.484 144 A N 0.442 123.236 122.820 -0.043 0.000 2.085 144 A HA 0.029 4.349 4.320 -0.000 0.000 0.208 144 A C 0.892 178.532 177.584 0.093 0.000 1.191 144 A CA 0.094 52.107 52.037 -0.040 0.000 0.799 144 A CB -0.237 18.703 19.000 -0.100 0.000 0.877 144 A HN 0.473 nan 8.150 nan 0.000 0.473 145 D N 0.364 120.847 120.400 0.139 0.000 2.363 145 D HA 0.076 4.715 4.640 -0.000 0.000 0.263 145 D C 1.201 177.564 176.300 0.104 0.000 1.258 145 D CA -0.027 54.047 54.000 0.123 0.000 0.907 145 D CB 0.795 41.667 40.800 0.120 0.000 1.107 145 D HN 0.183 nan 8.370 nan 0.000 0.495 146 R N 2.692 123.253 120.500 0.101 0.000 2.096 146 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 146 R C 1.977 178.317 176.300 0.068 0.000 1.127 146 R CA 2.050 58.213 56.100 0.105 0.000 0.968 146 R CB -0.686 29.659 30.300 0.074 0.000 0.861 146 R HN 0.432 nan 8.270 nan 0.000 0.440 147 S N -0.451 115.280 115.700 0.051 0.000 2.465 147 S HA -0.172 4.298 4.470 -0.000 0.000 0.241 147 S C 1.627 176.255 174.600 0.046 0.000 1.000 147 S CA 1.127 59.349 58.200 0.036 0.000 0.964 147 S CB -0.244 62.977 63.200 0.035 0.000 0.763 147 S HN 0.572 nan 8.310 nan 0.000 0.512 148 Q N 0.427 120.265 119.800 0.064 0.000 2.425 148 Q HA 0.230 4.570 4.340 -0.000 0.000 0.204 148 Q C -0.365 175.672 176.000 0.062 0.000 0.933 148 Q CA 0.043 55.885 55.803 0.064 0.000 0.939 148 Q CB 0.491 29.276 28.738 0.079 0.000 1.044 148 Q HN 0.486 nan 8.270 nan 0.000 0.513 149 V N 1.524 121.484 119.914 0.077 0.000 2.509 149 V HA 0.117 4.237 4.120 -0.000 0.000 0.284 149 V C 0.262 176.397 176.094 0.069 0.000 1.047 149 V CA -0.687 61.666 62.300 0.087 0.000 0.952 149 V CB 1.429 33.347 31.823 0.160 0.000 0.988 149 V HN 0.212 nan 8.190 nan 0.000 0.469 150 L N 3.484 124.739 121.223 0.053 0.000 2.416 150 L HA 0.102 4.441 4.340 -0.000 0.000 0.272 150 L C 1.854 178.761 176.870 0.062 0.000 1.161 150 L CA 0.928 55.792 54.840 0.041 0.000 0.845 150 L CB 1.287 43.359 42.059 0.022 0.000 1.119 150 L HN 1.045 nan 8.230 nan 0.000 0.464 151 S N 4.138 119.864 115.700 0.044 0.000 2.359 151 S HA -0.250 4.220 4.470 -0.000 0.000 0.223 151 S C 2.048 176.691 174.600 0.071 0.000 1.039 151 S CA 2.143 60.370 58.200 0.046 0.000 1.042 151 S CB -0.023 63.187 63.200 0.016 0.000 0.915 151 S HN 0.751 nan 8.310 nan 0.000 0.439 152 K N 0.288 120.719 120.400 0.051 0.000 2.442 152 K HA -0.082 4.238 4.320 -0.000 0.000 0.199 152 K C 1.586 178.223 176.600 0.062 0.000 1.044 152 K CA 1.808 58.125 56.287 0.051 0.000 0.941 152 K CB -0.918 31.601 32.500 0.033 0.000 0.759 152 K HN 0.677 nan 8.250 nan 0.000 0.472 153 D N -2.416 118.029 120.400 0.076 0.000 2.388 153 D HA 0.120 4.759 4.640 -0.000 0.000 0.208 153 D C 0.118 176.472 176.300 0.091 0.000 1.035 153 D CA -0.276 53.761 54.000 0.062 0.000 0.875 153 D CB -0.114 40.712 40.800 0.042 0.000 0.984 153 D HN 0.589 nan 8.370 nan 0.000 0.508 154 Y N 1.953 122.257 120.300 0.006 0.000 2.597 154 Y HA 0.135 4.685 4.550 -0.000 0.000 0.336 154 Y C -0.161 175.747 175.900 0.014 0.000 1.216 154 Y CA 0.317 58.423 58.100 0.009 0.000 1.463 154 Y CB 0.384 38.852 38.460 0.014 0.000 1.303 154 Y HN -0.379 nan 8.280 nan 0.000 0.576 155 K N 4.979 125.021 120.400 -0.595 0.000 2.615 155 K HA 0.446 4.766 4.320 -0.000 0.000 0.249 155 K C 0.229 176.414 176.600 -0.691 0.000 0.977 155 K CA -0.093 55.927 56.287 -0.445 0.000 0.833 155 K CB 1.650 34.040 32.500 -0.183 0.000 1.208 155 K HN 0.775 nan 8.250 nan 0.000 0.443 156 A N 2.712 125.238 122.820 -0.491 0.000 1.958 156 A HA -0.230 4.090 4.320 -0.000 0.000 0.221 156 A C 1.623 179.127 177.584 -0.134 0.000 1.178 156 A CA 2.041 53.932 52.037 -0.244 0.000 0.642 156 A CB -0.335 18.681 19.000 0.027 0.000 0.816 156 A HN 0.849 nan 8.150 nan 0.000 0.453 157 E N -0.007 120.137 120.200 -0.093 0.000 2.502 157 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 157 E C 0.353 176.909 176.600 -0.074 0.000 1.062 157 E CA 0.833 57.221 56.400 -0.020 0.000 0.867 157 E CB -0.162 29.553 29.700 0.024 0.000 0.888 157 E HN 0.776 nan 8.360 nan 0.000 0.510 158 E N 1.060 121.164 120.200 -0.161 0.000 2.651 158 E HA 0.081 4.431 4.350 -0.000 0.000 0.208 158 E C -0.743 175.729 176.600 -0.214 0.000 0.997 158 E CA -0.211 56.061 56.400 -0.214 0.000 1.020 158 E CB 0.416 29.996 29.700 -0.200 0.000 1.052 158 E HN 0.036 nan 8.360 nan 0.000 0.465 159 D N 1.249 121.550 120.400 -0.165 0.000 2.373 159 D HA 0.136 4.776 4.640 -0.000 0.000 0.227 159 D C -1.908 174.434 176.300 0.070 0.000 1.091 159 D CA -2.572 51.381 54.000 -0.077 0.000 0.840 159 D CB 1.682 42.427 40.800 -0.091 0.000 1.060 159 D HN -0.183 nan 8.370 nan 0.000 0.502 160 P HA -0.033 nan 4.420 nan 0.000 0.220 160 P C 0.711 178.142 177.300 0.217 0.000 1.148 160 P CA 0.775 64.060 63.100 0.308 0.000 0.803 160 P CB 0.270 31.982 31.700 0.020 0.000 0.782 161 A N -0.612 122.275 122.820 0.111 0.000 2.239 161 A HA -0.050 4.270 4.320 -0.000 0.000 0.209 161 A C 1.536 179.204 177.584 0.140 0.000 1.171 161 A CA 1.083 53.185 52.037 0.108 0.000 0.768 161 A CB -0.606 18.457 19.000 0.104 0.000 0.790 161 A HN 0.149 nan 8.150 nan 0.000 0.478 162 K N -1.849 118.654 120.400 0.173 0.000 2.533 162 K HA 0.243 4.563 4.320 -0.000 0.000 0.202 162 K C -1.045 175.677 176.600 0.204 0.000 1.096 162 K CA -0.191 56.192 56.287 0.160 0.000 1.056 162 K CB 0.614 33.200 32.500 0.142 0.000 0.890 162 K HN 0.359 nan 8.250 nan 0.000 0.552 163 F N 1.914 121.896 119.950 0.054 0.000 2.520 163 F HA 0.431 4.958 4.527 -0.000 0.000 0.322 163 F C -1.044 174.741 175.800 -0.025 0.000 1.103 163 F CA -0.862 57.137 58.000 -0.001 0.000 0.926 163 F CB 1.525 40.502 39.000 -0.038 0.000 1.154 163 F HN -0.326 nan 8.300 nan 0.000 0.453 164 K N 3.902 123.849 120.400 -0.755 0.000 2.545 164 K HA 0.340 4.660 4.320 -0.000 0.000 0.252 164 K C -0.937 175.128 176.600 -0.892 0.000 0.948 164 K CA -0.600 55.348 56.287 -0.566 0.000 0.827 164 K CB 1.655 33.981 32.500 -0.289 0.000 1.128 164 K HN 0.625 nan 8.250 nan 0.000 0.429 165 S N 5.506 120.824 115.700 -0.636 0.000 2.555 165 S HA -0.010 4.459 4.470 -0.000 0.000 0.293 165 S C 1.376 175.778 174.600 -0.331 0.000 1.248 165 S CA -0.541 57.376 58.200 -0.471 0.000 1.096 165 S CB 0.122 63.170 63.200 -0.253 0.000 0.881 165 S HN 0.725 nan 8.310 nan 0.000 0.498 166 I N 5.279 125.668 120.570 -0.301 0.000 2.546 166 I HA -0.022 4.148 4.170 -0.000 0.000 0.255 166 I C 1.487 177.516 176.117 -0.147 0.000 1.163 166 I CA 1.566 62.751 61.300 -0.192 0.000 1.457 166 I CB -0.431 37.478 38.000 -0.151 0.000 1.092 166 I HN 0.702 nan 8.210 nan 0.000 0.434 167 K N -0.040 120.268 120.400 -0.153 0.000 2.426 167 K HA 0.027 4.347 4.320 -0.000 0.000 0.193 167 K C 1.356 177.883 176.600 -0.121 0.000 1.028 167 K CA 1.194 57.402 56.287 -0.132 0.000 1.047 167 K CB 0.301 32.714 32.500 -0.146 0.000 0.821 167 K HN 0.523 nan 8.250 nan 0.000 0.513 168 T N -5.562 108.916 114.554 -0.126 0.000 3.147 168 T HA 0.167 4.517 4.350 -0.000 0.000 0.275 168 T C 1.331 175.989 174.700 -0.069 0.000 0.879 168 T CA 0.537 62.582 62.100 -0.092 0.000 0.863 168 T CB 0.737 69.548 68.868 -0.096 0.000 1.236 168 T HN 0.186 nan 8.240 nan 0.000 0.582 169 G N 2.419 111.161 108.800 -0.097 0.000 2.212 169 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.266 169 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.266 169 G C 0.204 175.080 174.900 -0.040 0.000 0.978 169 G CA 0.190 45.245 45.100 -0.074 0.000 0.632 169 G HN 0.794 nan 8.290 nan 0.000 0.537 170 R N 0.629 121.115 120.500 -0.024 0.000 2.570 170 R HA 0.461 4.801 4.340 -0.000 0.000 0.277 170 R C 0.995 177.325 176.300 0.051 0.000 1.039 170 R CA 0.952 57.088 56.100 0.061 0.000 1.065 170 R CB 0.348 30.714 30.300 0.111 0.000 0.964 170 R HN 1.630 nan 8.270 nan 0.000 0.428 171 G N 3.063 111.970 108.800 0.177 0.000 2.690 171 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 171 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 171 G C -2.882 172.073 174.900 0.092 0.000 1.277 171 G CA -1.129 44.105 45.100 0.224 0.000 0.799 171 G HN 0.474 nan 8.290 nan 0.000 0.613 172 P HA 0.606 nan 4.420 nan 0.000 0.283 172 P C -0.129 177.261 177.300 0.151 0.000 1.271 172 P CA -0.782 62.422 63.100 0.173 0.000 0.841 172 P CB 0.972 32.747 31.700 0.125 0.000 1.122 173 L N 1.042 122.315 121.223 0.084 0.000 2.261 173 L HA 0.487 4.827 4.340 -0.000 0.000 0.289 173 L C 1.292 178.211 176.870 0.083 0.000 1.059 173 L CA -0.307 54.498 54.840 -0.057 0.000 0.816 173 L CB 0.311 41.972 42.059 -0.663 0.000 1.191 173 L HN 0.439 nan 8.230 nan 0.000 0.431 174 G N 2.899 111.820 108.800 0.202 0.000 2.504 174 G HA2 0.358 4.318 3.960 -0.000 0.000 0.288 174 G HA3 0.358 4.318 3.960 -0.000 0.000 0.288 174 G C -1.874 173.193 174.900 0.278 0.000 1.182 174 G CA -1.225 43.993 45.100 0.196 0.000 0.894 174 G HN 0.404 nan 8.290 nan 0.000 0.521 175 P HA -0.171 nan 4.420 nan 0.000 0.218 175 P C 1.340 178.714 177.300 0.124 0.000 1.152 175 P CA 1.072 64.275 63.100 0.171 0.000 0.857 175 P CB 0.318 32.077 31.700 0.097 0.000 0.787 176 N N -1.078 117.681 118.700 0.098 0.000 2.314 176 N HA -0.043 4.697 4.740 -0.000 0.000 0.200 176 N C 1.347 176.855 175.510 -0.003 0.000 1.135 176 N CA -0.122 52.933 53.050 0.007 0.000 0.835 176 N CB -0.568 37.929 38.487 0.017 0.000 0.989 176 N HN 0.281 nan 8.380 nan 0.000 0.478 177 W N 0.811 122.120 121.300 0.014 0.000 2.308 177 W HA -0.233 4.427 4.660 -0.000 0.000 0.301 177 W C 1.039 177.571 176.519 0.022 0.000 1.220 177 W CA 0.563 57.921 57.345 0.022 0.000 1.240 177 W CB -0.705 28.764 29.460 0.014 0.000 1.142 177 W HN 0.017 nan 8.180 nan 0.000 0.521 178 K N 0.845 120.734 120.400 -0.851 0.000 1.969 178 K HA -0.265 4.054 4.320 -0.000 0.000 0.216 178 K C 2.909 179.339 176.600 -0.282 0.000 1.048 178 K CA 3.113 58.946 56.287 -0.756 0.000 0.948 178 K CB -1.010 30.975 32.500 -0.859 0.000 0.726 178 K HN 0.303 nan 8.250 nan 0.000 0.442 179 Q N 0.748 120.412 119.800 -0.226 0.000 2.217 179 Q HA -0.284 4.056 4.340 -0.000 0.000 0.209 179 Q C 2.096 178.078 176.000 -0.030 0.000 0.988 179 Q CA 2.687 58.424 55.803 -0.109 0.000 0.878 179 Q CB -1.545 27.138 28.738 -0.092 0.000 0.909 179 Q HN 0.666 nan 8.270 nan 0.000 0.424 180 E N 0.809 121.012 120.200 0.005 0.000 2.023 180 E HA -0.117 4.233 4.350 -0.000 0.000 0.196 180 E C 2.136 178.792 176.600 0.093 0.000 1.003 180 E CA 1.345 57.784 56.400 0.066 0.000 0.809 180 E CB -0.913 28.857 29.700 0.116 0.000 0.755 180 E HN 0.727 nan 8.360 nan 0.000 0.449 181 L N 0.040 121.342 121.223 0.131 0.000 2.171 181 L HA -0.246 4.094 4.340 -0.000 0.000 0.216 181 L C 2.712 179.690 176.870 0.179 0.000 1.084 181 L CA 1.532 56.486 54.840 0.192 0.000 0.771 181 L CB -0.327 41.869 42.059 0.229 0.000 0.890 181 L HN 0.332 nan 8.230 nan 0.000 0.437 182 V N -0.503 119.470 119.914 0.099 0.000 2.535 182 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 182 V C 1.854 177.998 176.094 0.084 0.000 1.045 182 V CA 1.310 63.672 62.300 0.103 0.000 1.058 182 V CB -0.437 31.405 31.823 0.032 0.000 0.689 182 V HN 0.504 nan 8.190 nan 0.000 0.461 183 N N 0.859 119.595 118.700 0.061 0.000 2.588 183 N HA -0.057 4.683 4.740 -0.000 0.000 0.190 183 N C 0.698 176.241 175.510 0.054 0.000 1.094 183 N CA 1.079 54.159 53.050 0.051 0.000 0.921 183 N CB -0.374 38.138 38.487 0.042 0.000 0.959 183 N HN 0.734 nan 8.380 nan 0.000 0.448 184 Q N -0.477 119.363 119.800 0.066 0.000 2.375 184 Q HA 0.661 5.001 4.340 -0.000 0.000 0.271 184 Q C 0.851 176.875 176.000 0.039 0.000 1.074 184 Q CA -0.239 55.597 55.803 0.055 0.000 0.808 184 Q CB 0.912 29.692 28.738 0.071 0.000 1.327 184 Q HN 0.274 nan 8.270 nan 0.000 0.441 185 K N 0.360 120.774 120.400 0.023 0.000 2.078 185 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 185 K C 1.173 177.769 176.600 -0.007 0.000 1.043 185 K CA 1.490 57.779 56.287 0.003 0.000 0.960 185 K CB -0.335 32.168 32.500 0.004 0.000 0.761 185 K HN 1.008 nan 8.250 nan 0.000 0.448 186 D N 0.315 120.721 120.400 0.009 0.000 2.489 186 D HA 0.028 4.668 4.640 -0.000 0.000 0.264 186 D C -0.382 175.933 176.300 0.026 0.000 1.294 186 D CA -0.056 53.952 54.000 0.013 0.000 0.938 186 D CB -1.778 39.033 40.800 0.019 0.000 0.985 186 D HN 0.366 nan 8.370 nan 0.000 0.492 187 C N 0.406 119.714 119.300 0.015 0.000 2.442 187 C HA 0.569 5.029 4.460 -0.000 0.000 0.335 187 C C -2.321 172.659 174.990 -0.018 0.000 1.134 187 C CA -1.711 57.337 59.018 0.050 0.000 1.344 187 C CB 0.885 28.695 27.740 0.116 0.000 1.956 187 C HN 0.192 nan 8.230 nan 0.000 0.438 188 P HA 0.636 nan 4.420 nan 0.000 0.277 188 P C -0.982 176.409 177.300 0.153 0.000 1.271 188 P CA 0.062 63.155 63.100 -0.012 0.000 0.795 188 P CB 0.451 32.207 31.700 0.094 0.000 1.101 192 A N 4.329 127.054 122.820 -0.158 0.000 2.260 192 A HA 0.665 4.985 4.320 -0.000 0.000 0.312 192 A C -1.106 176.408 177.584 -0.117 0.000 1.321 192 A CA -0.205 51.736 52.037 -0.161 0.000 0.928 192 A CB 0.027 18.880 19.000 -0.245 0.000 1.158 192 A HN 0.890 nan 8.150 nan 0.000 0.542 193 Y N 2.269 122.514 120.300 -0.091 0.000 2.595 193 Y HA 0.276 4.826 4.550 -0.000 0.000 0.347 193 Y C 0.357 176.301 175.900 0.073 0.000 1.025 193 Y CA -0.394 57.719 58.100 0.021 0.000 1.295 193 Y CB 0.405 38.935 38.460 0.117 0.000 1.147 193 Y HN 0.518 nan 8.280 nan 0.000 0.515 194 K N 3.927 124.377 120.400 0.084 0.000 2.292 194 K HA 0.393 4.713 4.320 -0.000 0.000 0.270 194 K C -0.963 175.685 176.600 0.079 0.000 1.062 194 K CA -0.722 55.574 56.287 0.015 0.000 0.916 194 K CB 1.249 33.612 32.500 -0.228 0.000 1.166 194 K HN 0.419 nan 8.250 nan 0.000 0.458 195 L N 4.052 125.250 121.223 -0.041 0.000 2.265 195 L HA 0.259 4.599 4.340 -0.000 0.000 0.288 195 L C -0.987 175.887 176.870 0.007 0.000 1.058 195 L CA -0.408 54.379 54.840 -0.090 0.000 0.809 195 L CB 1.131 42.962 42.059 -0.379 0.000 1.179 195 L HN 0.346 nan 8.230 nan 0.000 0.429 196 V N 4.522 124.505 119.914 0.114 0.000 2.384 196 V HA 0.446 4.566 4.120 -0.000 0.000 0.287 196 V C 0.060 176.233 176.094 0.131 0.000 1.020 196 V CA -0.433 61.962 62.300 0.158 0.000 0.850 196 V CB 1.747 33.762 31.823 0.319 0.000 0.987 196 V HN 0.823 nan 8.190 nan 0.000 0.436 197 T N 5.091 119.686 114.554 0.069 0.000 2.756 197 T HA 0.572 4.921 4.350 -0.000 0.000 0.290 197 T C -0.348 174.380 174.700 0.046 0.000 0.985 197 T CA -0.244 61.906 62.100 0.082 0.000 0.955 197 T CB 1.256 70.154 68.868 0.051 0.000 0.930 197 T HN 0.341 nan 8.240 nan 0.000 0.451 198 V N 4.319 124.304 119.914 0.119 0.000 2.555 198 V HA 0.640 4.760 4.120 -0.000 0.000 0.302 198 V C -0.053 176.132 176.094 0.152 0.000 1.038 198 V CA -0.849 61.506 62.300 0.092 0.000 0.887 198 V CB 1.999 33.876 31.823 0.090 0.000 0.991 198 V HN 0.678 nan 8.190 nan 0.000 0.434 199 K N 3.497 123.990 120.400 0.154 0.000 2.513 199 K HA 0.574 4.894 4.320 -0.000 0.000 0.251 199 K C -2.170 174.683 176.600 0.421 0.000 0.939 199 K CA -0.539 55.875 56.287 0.213 0.000 0.793 199 K CB 2.078 34.645 32.500 0.112 0.000 1.241 199 K HN 0.575 nan 8.250 nan 0.000 0.431 200 F N 2.620 122.716 119.950 0.244 0.000 3.020 200 F HA 0.235 4.762 4.527 -0.000 0.000 0.389 200 F C -0.792 175.178 175.800 0.283 0.000 1.265 200 F CA -0.291 57.910 58.000 0.335 0.000 1.195 200 F CB 0.531 39.732 39.000 0.335 0.000 2.250 200 F HN 0.538 nan 8.300 nan 0.000 0.627 201 K N 3.876 124.301 120.400 0.042 0.000 2.228 201 K HA 0.342 4.662 4.320 -0.000 0.000 0.284 201 K C -1.344 175.259 176.600 0.005 0.000 1.088 201 K CA -0.145 56.171 56.287 0.047 0.000 0.941 201 K CB 0.369 32.892 32.500 0.037 0.000 1.158 201 K HN 0.529 nan 8.250 nan 0.000 0.438 202 W N 4.102 125.326 121.300 -0.127 0.000 2.968 202 W HA 0.316 4.976 4.660 -0.000 0.000 0.337 202 W C -1.450 175.142 176.519 0.122 0.000 1.060 202 W CA -2.474 54.834 57.345 -0.062 0.000 1.240 202 W CB 0.837 30.164 29.460 -0.220 0.000 1.370 202 W HN 0.724 nan 8.180 nan 0.000 0.459 203 W N 6.562 127.987 121.300 0.209 0.000 2.534 203 W HA 0.297 4.957 4.660 -0.000 0.000 0.340 203 W C 1.445 178.149 176.519 0.308 0.000 1.352 203 W CA 3.284 60.745 57.345 0.192 0.000 1.305 203 W CB 0.293 29.799 29.460 0.077 0.000 1.299 203 W HN 0.900 nan 8.180 nan 0.000 0.572 204 G N 4.000 112.581 108.800 -0.365 0.000 2.179 204 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 204 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 204 G C 0.481 175.344 174.900 -0.061 0.000 0.977 204 G CA 0.429 45.265 45.100 -0.439 0.000 0.641 204 G HN 0.641 nan 8.290 nan 0.000 0.533 205 L N -0.339 120.962 121.223 0.129 0.000 2.920 205 L HA 0.292 4.632 4.340 -0.000 0.000 0.257 205 L C 2.386 179.380 176.870 0.207 0.000 1.150 205 L CA 0.845 55.762 54.840 0.128 0.000 0.959 205 L CB 0.158 42.293 42.059 0.127 0.000 1.321 205 L HN 0.383 nan 8.230 nan 0.000 0.555 206 Q N 0.886 120.842 119.800 0.260 0.000 1.956 206 Q HA -0.259 4.081 4.340 -0.000 0.000 0.208 206 Q C 1.644 177.751 176.000 0.178 0.000 0.998 206 Q CA 2.416 58.403 55.803 0.307 0.000 0.855 206 Q CB 0.061 28.924 28.738 0.208 0.000 0.928 206 Q HN 0.469 nan 8.270 nan 0.000 0.418 207 N N 0.408 119.154 118.700 0.076 0.000 2.069 207 N HA -0.185 4.555 4.740 -0.000 0.000 0.191 207 N C 1.713 177.245 175.510 0.037 0.000 1.031 207 N CA 1.302 54.379 53.050 0.044 0.000 0.852 207 N CB -0.303 38.181 38.487 -0.005 0.000 1.018 207 N HN 0.278 nan 8.380 nan 0.000 0.423 208 K N 0.990 121.386 120.400 -0.006 0.000 2.063 208 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 208 K C 1.956 178.577 176.600 0.036 0.000 1.048 208 K CA 0.990 57.247 56.287 -0.049 0.000 0.928 208 K CB 0.013 32.398 32.500 -0.193 0.000 0.713 208 K HN -0.062 nan 8.250 nan 0.000 0.442 209 V N 1.050 120.979 119.914 0.024 0.000 2.488 209 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 209 V C 1.854 178.003 176.094 0.092 0.000 1.046 209 V CA 1.508 63.793 62.300 -0.025 0.000 1.053 209 V CB -0.218 31.209 31.823 -0.660 0.000 0.679 209 V HN 0.356 nan 8.190 nan 0.000 0.458 210 E N 0.187 120.473 120.200 0.144 0.000 2.085 210 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 210 E C 2.066 178.805 176.600 0.231 0.000 0.994 210 E CA 1.423 57.953 56.400 0.216 0.000 0.801 210 E CB -0.150 29.683 29.700 0.222 0.000 0.743 210 E HN 0.578 nan 8.360 nan 0.000 0.453 211 N N 0.043 118.848 118.700 0.174 0.000 2.244 211 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 211 N C 1.714 177.329 175.510 0.175 0.000 1.016 211 N CA 0.736 53.879 53.050 0.155 0.000 0.866 211 N CB -0.174 38.367 38.487 0.090 0.000 0.980 211 N HN 0.145 nan 8.380 nan 0.000 0.430 212 F N 2.076 122.063 119.950 0.062 0.000 2.146 212 F HA -0.004 4.523 4.527 -0.000 0.000 0.298 212 F C 2.179 177.987 175.800 0.015 0.000 1.096 212 F CA 0.946 58.982 58.000 0.060 0.000 1.275 212 F CB -0.195 38.886 39.000 0.134 0.000 1.008 212 F HN -0.121 nan 8.300 nan 0.000 0.480 213 I N -0.107 120.399 120.570 -0.107 0.000 2.226 213 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 213 I C 2.442 178.407 176.117 -0.252 0.000 1.100 213 I CA 1.452 62.607 61.300 -0.242 0.000 1.374 213 I CB -0.926 37.056 38.000 -0.031 0.000 1.057 213 I HN 0.268 nan 8.210 nan 0.000 0.413 214 H N 0.890 119.910 119.070 -0.084 0.000 2.387 214 H HA -0.115 4.440 4.556 -0.000 0.000 0.299 214 H C 2.084 177.354 175.328 -0.098 0.000 1.090 214 H CA 1.217 57.257 56.048 -0.013 0.000 1.332 214 H CB 0.173 29.979 29.762 0.074 0.000 1.386 214 H HN 0.080 nan 8.280 nan 0.000 0.516 215 K N 0.620 120.994 120.400 -0.042 0.000 2.217 215 K HA -0.066 4.254 4.320 -0.000 0.000 0.202 215 K C 2.144 178.576 176.600 -0.280 0.000 1.051 215 K CA 0.597 56.812 56.287 -0.119 0.000 0.952 215 K CB 0.051 32.507 32.500 -0.073 0.000 0.736 215 K HN 0.194 nan 8.250 nan 0.000 0.453 216 Q N 0.576 120.106 119.800 -0.451 0.000 2.083 216 Q HA -0.049 4.291 4.340 -0.000 0.000 0.198 216 Q C 1.745 177.454 176.000 -0.486 0.000 0.969 216 Q CA 1.124 56.622 55.803 -0.507 0.000 0.838 216 Q CB -0.034 28.277 28.738 -0.711 0.000 0.900 216 Q HN 0.133 nan 8.270 nan 0.000 0.436 217 E N 0.223 120.099 120.200 -0.540 0.000 2.085 217 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 217 E C 1.904 177.821 176.600 -1.139 0.000 0.994 217 E CA 0.871 56.776 56.400 -0.826 0.000 0.801 217 E CB -0.171 29.116 29.700 -0.688 0.000 0.743 217 E HN 0.260 nan 8.360 nan 0.000 0.453 218 R N 0.553 120.582 120.500 -0.784 0.000 2.120 218 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 218 R C 2.401 178.481 176.300 -0.367 0.000 1.123 218 R CA 1.181 56.895 56.100 -0.645 0.000 0.975 218 R CB -0.017 30.090 30.300 -0.322 0.000 0.866 218 R HN 0.006 nan 8.270 nan 0.000 0.446 219 R N 0.482 120.790 120.500 -0.321 0.000 2.073 219 R HA -0.122 4.218 4.340 -0.000 0.000 0.229 219 R C 2.220 178.420 176.300 -0.167 0.000 1.120 219 R CA 1.173 57.162 56.100 -0.185 0.000 0.967 219 R CB -0.335 29.859 30.300 -0.177 0.000 0.862 219 R HN 0.244 nan 8.270 nan 0.000 0.436 220 L N 0.738 121.786 121.223 -0.293 0.000 2.046 220 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 220 L C 1.867 178.727 176.870 -0.017 0.000 1.077 220 L CA 1.723 56.430 54.840 -0.221 0.000 0.747 220 L CB -0.697 41.132 42.059 -0.383 0.000 0.896 220 L HN 0.182 nan 8.230 nan 0.000 0.432 221 F N -0.933 118.980 119.950 -0.061 0.000 2.293 221 F HA -0.187 4.340 4.527 -0.000 0.000 0.300 221 F C 2.160 178.094 175.800 0.224 0.000 1.086 221 F CA 0.888 58.949 58.000 0.102 0.000 1.375 221 F CB -0.596 38.389 39.000 -0.025 0.000 1.045 221 F HN 0.114 nan 8.300 nan 0.000 0.516 222 T N -0.337 114.353 114.554 0.226 0.000 2.732 222 T HA -0.127 4.223 4.350 -0.000 0.000 0.261 222 T C 1.638 176.420 174.700 0.137 0.000 1.040 222 T CA 1.263 63.461 62.100 0.164 0.000 1.145 222 T CB -0.314 68.597 68.868 0.072 0.000 0.866 222 T HN 0.140 nan 8.240 nan 0.000 0.427 223 N N 1.018 119.765 118.700 0.079 0.000 2.142 223 N HA -0.016 4.724 4.740 -0.000 0.000 0.186 223 N C 1.536 177.046 175.510 0.000 0.000 1.023 223 N CA 0.772 53.832 53.050 0.016 0.000 0.852 223 N CB -0.649 37.831 38.487 -0.011 0.000 0.998 223 N HN 0.351 nan 8.380 nan 0.000 0.424 224 F N 1.375 121.280 119.950 -0.075 0.000 2.134 224 F HA -0.175 4.351 4.527 -0.000 0.000 0.299 224 F C 2.088 177.734 175.800 -0.258 0.000 1.097 224 F CA 1.706 59.599 58.000 -0.179 0.000 1.264 224 F CB -0.229 38.697 39.000 -0.124 0.000 1.001 224 F HN 0.117 nan 8.300 nan 0.000 0.479 225 H N -0.682 118.487 119.070 0.165 0.000 2.436 225 H HA 0.067 4.623 4.556 -0.000 0.000 0.294 225 H C 2.275 177.556 175.328 -0.078 0.000 1.048 225 H CA 1.309 57.394 56.048 0.062 0.000 1.353 225 H CB -0.197 29.683 29.762 0.196 0.000 1.414 225 H HN 0.139 nan 8.280 nan 0.000 0.536 226 R N 0.806 121.306 120.500 -0.001 0.000 2.094 226 R HA -0.197 4.142 4.340 -0.000 0.000 0.239 226 R C 2.336 178.458 176.300 -0.296 0.000 1.137 226 R CA 2.054 58.093 56.100 -0.101 0.000 0.943 226 R CB -0.196 30.045 30.300 -0.099 0.000 0.850 226 R HN 0.582 nan 8.270 nan 0.000 0.433 227 Q N 0.719 120.176 119.800 -0.572 0.000 2.079 227 Q HA -0.170 4.169 4.340 -0.000 0.000 0.200 227 Q C 2.338 177.635 176.000 -1.172 0.000 0.974 227 Q CA 1.308 56.380 55.803 -1.218 0.000 0.840 227 Q CB -0.555 27.095 28.738 -1.815 0.000 0.898 227 Q HN 0.321 nan 8.270 nan 0.000 0.430 228 L N 0.607 121.333 121.223 -0.827 0.000 2.010 228 L HA -0.264 4.076 4.340 -0.000 0.000 0.219 228 L C 2.402 179.319 176.870 0.078 0.000 1.077 228 L CA 2.003 56.580 54.840 -0.439 0.000 0.773 228 L CB -0.451 41.361 42.059 -0.413 0.000 0.892 228 L HN 0.166 nan 8.230 nan 0.000 0.436 229 F N 0.111 120.000 119.950 -0.101 0.000 2.039 229 F HA -0.224 4.303 4.527 -0.000 0.000 0.294 229 F C 2.397 178.136 175.800 -0.102 0.000 1.130 229 F CA 1.760 59.773 58.000 0.022 0.000 1.189 229 F CB -0.937 38.030 39.000 -0.055 0.000 0.983 229 F HN 0.115 nan 8.300 nan 0.000 0.471 230 C N 0.145 119.190 119.300 -0.425 0.000 2.434 230 C HA -0.169 4.291 4.460 -0.000 0.000 0.298 230 C C 1.301 175.888 174.990 -0.672 0.000 1.495 230 C CA 0.269 58.625 59.018 -1.104 0.000 1.756 230 C CB -2.374 24.846 27.740 -0.866 0.000 1.647 230 C HN 0.622 nan 8.230 nan 0.000 0.579 231 W N -1.526 119.606 121.300 -0.280 0.000 2.702 231 W HA 0.335 4.995 4.660 -0.000 0.000 0.369 231 W C 1.441 177.934 176.519 -0.043 0.000 0.987 231 W CA -1.096 56.243 57.345 -0.011 0.000 1.702 231 W CB -1.135 28.492 29.460 0.279 0.000 1.138 231 W HN 0.092 nan 8.180 nan 0.000 0.552 232 L N 1.737 122.945 121.223 -0.026 0.000 1.997 232 L HA -0.284 4.056 4.340 -0.000 0.000 0.227 232 L C 1.640 178.015 176.870 -0.825 0.000 1.087 232 L CA 2.247 56.670 54.840 -0.696 0.000 0.797 232 L CB -1.012 40.816 42.059 -0.386 0.000 0.902 232 L HN -0.123 nan 8.230 nan 0.000 0.441 233 D N -0.971 119.240 120.400 -0.315 0.000 2.351 233 D HA -0.166 4.474 4.640 -0.000 0.000 0.216 233 D C 2.114 178.238 176.300 -0.293 0.000 0.968 233 D CA 0.824 54.663 54.000 -0.268 0.000 0.899 233 D CB 0.035 40.772 40.800 -0.106 0.000 0.907 233 D HN 0.417 nan 8.370 nan 0.000 0.514 234 K N -0.335 119.874 120.400 -0.318 0.000 2.262 234 K HA 0.018 4.338 4.320 -0.000 0.000 0.200 234 K C 1.664 177.976 176.600 -0.479 0.000 1.049 234 K CA 0.449 56.552 56.287 -0.307 0.000 0.979 234 K CB 0.260 32.655 32.500 -0.175 0.000 0.773 234 K HN 0.323 nan 8.250 nan 0.000 0.474 235 W N -2.490 118.536 121.300 -0.457 0.000 2.555 235 W HA 0.279 4.939 4.660 -0.000 0.000 0.324 235 W C 0.667 177.057 176.519 -0.214 0.000 0.973 235 W CA -0.208 56.848 57.345 -0.481 0.000 1.481 235 W CB -0.386 28.718 29.460 -0.592 0.000 1.064 235 W HN -0.303 nan 8.180 nan 0.000 0.543 236 V N 2.976 122.424 119.914 -0.777 0.000 2.568 236 V HA -0.230 3.890 4.120 -0.000 0.000 0.253 236 V C 1.045 177.030 176.094 -0.181 0.000 1.072 236 V CA 2.332 64.293 62.300 -0.564 0.000 1.084 236 V CB -0.360 31.105 31.823 -0.597 0.000 0.676 236 V HN 0.056 nan 8.190 nan 0.000 0.469 237 D N -0.081 120.226 120.400 -0.156 0.000 2.587 237 D HA 0.221 4.861 4.640 -0.000 0.000 0.233 237 D C -0.268 176.009 176.300 -0.038 0.000 1.213 237 D CA -0.041 53.910 54.000 -0.081 0.000 0.827 237 D CB 0.566 41.312 40.800 -0.090 0.000 1.006 237 D HN 0.306 nan 8.370 nan 0.000 0.490 238 L N 0.748 121.975 121.223 0.006 0.000 2.334 238 L HA 0.309 4.649 4.340 -0.000 0.000 0.272 238 L C 1.082 177.969 176.870 0.027 0.000 1.020 238 L CA -0.454 54.393 54.840 0.013 0.000 0.812 238 L CB 1.816 43.879 42.059 0.006 0.000 1.264 238 L HN -0.085 nan 8.230 nan 0.000 0.439 242 D N 1.366 121.774 120.400 0.013 0.000 2.133 242 D HA -0.112 4.528 4.640 -0.000 0.000 0.195 242 D C 2.149 178.464 176.300 0.026 0.000 0.997 242 D CA 0.843 54.852 54.000 0.014 0.000 0.840 242 D CB 0.096 40.902 40.800 0.010 0.000 0.947 242 D HN 0.256 nan 8.370 nan 0.000 0.452 243 I N 0.557 121.145 120.570 0.030 0.000 2.133 243 I HA -0.183 3.987 4.170 -0.000 0.000 0.238 243 I C 2.340 178.474 176.117 0.028 0.000 1.074 243 I CA 0.800 62.124 61.300 0.040 0.000 1.342 243 I CB -0.746 37.271 38.000 0.028 0.000 1.053 243 I HN -0.061 nan 8.210 nan 0.000 0.404 244 R N 1.148 121.660 120.500 0.019 0.000 2.139 244 R HA -0.131 4.209 4.340 -0.000 0.000 0.243 244 R C 1.639 177.947 176.300 0.012 0.000 1.145 244 R CA 1.076 57.184 56.100 0.014 0.000 0.976 244 R CB -1.640 28.669 30.300 0.015 0.000 0.866 244 R HN 0.449 nan 8.270 nan 0.000 0.449 248 E N 1.920 122.114 120.200 -0.010 0.000 2.070 248 E HA -0.255 4.095 4.350 -0.000 0.000 0.197 248 E C 2.037 178.627 176.600 -0.016 0.000 1.004 248 E CA 2.745 59.136 56.400 -0.014 0.000 0.805 248 E CB -1.356 28.338 29.700 -0.009 0.000 0.744 248 E HN 0.441 nan 8.360 nan 0.000 0.451 249 E N 0.167 120.360 120.200 -0.012 0.000 2.110 249 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 249 E C 2.356 178.942 176.600 -0.022 0.000 0.988 249 E CA 1.797 58.188 56.400 -0.015 0.000 0.804 249 E CB -1.377 28.316 29.700 -0.010 0.000 0.745 249 E HN 0.583 nan 8.360 nan 0.000 0.458 250 T N 0.037 114.577 114.554 -0.024 0.000 2.777 250 T HA 0.002 4.351 4.350 -0.000 0.000 0.266 250 T C 2.527 177.206 174.700 -0.035 0.000 1.040 250 T CA 2.452 64.532 62.100 -0.032 0.000 1.141 250 T CB -0.458 68.389 68.868 -0.035 0.000 0.868 250 T HN 0.688 nan 8.240 nan 0.000 0.444 251 K N 1.473 121.852 120.400 -0.036 0.000 2.059 251 K HA -0.181 4.139 4.320 -0.000 0.000 0.212 251 K C 2.496 179.072 176.600 -0.041 0.000 1.050 251 K CA 2.386 58.647 56.287 -0.043 0.000 0.927 251 K CB -1.628 30.843 32.500 -0.047 0.000 0.714 251 K HN 0.572 nan 8.250 nan 0.000 0.447 252 R N 0.782 121.261 120.500 -0.034 0.000 2.073 252 R HA -0.074 4.266 4.340 -0.000 0.000 0.229 252 R C 2.549 178.827 176.300 -0.035 0.000 1.120 252 R CA 1.859 57.939 56.100 -0.034 0.000 0.967 252 R CB -1.100 29.183 30.300 -0.028 0.000 0.862 252 R HN 0.836 nan 8.270 nan 0.000 0.436 253 Q N 0.241 120.020 119.800 -0.034 0.000 2.045 253 Q HA -0.108 4.231 4.340 -0.000 0.000 0.206 253 Q C 2.401 178.378 176.000 -0.038 0.000 0.991 253 Q CA 1.911 57.693 55.803 -0.035 0.000 0.851 253 Q CB -0.379 28.337 28.738 -0.036 0.000 0.911 253 Q HN 0.562 nan 8.270 nan 0.000 0.418 254 L N 0.710 121.910 121.223 -0.039 0.000 2.013 254 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 254 L C 1.774 178.614 176.870 -0.051 0.000 1.073 254 L CA 1.322 56.139 54.840 -0.039 0.000 0.753 254 L CB -0.463 41.574 42.059 -0.035 0.000 0.890 254 L HN 0.261 nan 8.230 nan 0.000 0.432 255 D N -0.028 120.340 120.400 -0.053 0.000 2.264 255 D HA -0.045 4.595 4.640 -0.000 0.000 0.208 255 D C 1.255 177.520 176.300 -0.058 0.000 0.966 255 D CA 1.034 54.996 54.000 -0.063 0.000 0.864 255 D CB -0.246 40.518 40.800 -0.060 0.000 0.933 255 D HN 0.499 nan 8.370 nan 0.000 0.499 259 Q N 0.696 120.456 119.800 -0.068 0.000 2.134 259 Q HA 0.084 4.424 4.340 -0.000 0.000 0.195 259 Q C 1.841 177.816 176.000 -0.042 0.000 0.958 259 Q CA 1.572 57.341 55.803 -0.057 0.000 0.840 259 Q CB -0.443 28.262 28.738 -0.055 0.000 0.918 259 Q HN 0.349 nan 8.270 nan 0.000 0.467 260 K N 0.768 121.145 120.400 -0.038 0.000 2.444 260 K HA 0.142 4.462 4.320 -0.000 0.000 0.193 260 K C 0.461 177.045 176.600 -0.027 0.000 1.024 260 K CA 0.489 56.758 56.287 -0.030 0.000 1.077 260 K CB 0.072 32.555 32.500 -0.028 0.000 0.833 260 K HN 0.614 nan 8.250 nan 0.000 0.517 261 D N 0.140 120.523 120.400 -0.029 0.000 2.326 261 D HA 0.318 4.958 4.640 -0.000 0.000 0.251 261 D C -2.423 173.864 176.300 -0.022 0.000 1.023 261 D CA -1.655 52.330 54.000 -0.025 0.000 0.966 261 D CB 1.995 42.780 40.800 -0.026 0.000 1.156 261 D HN 0.082 nan 8.370 nan 0.000 0.494 262 P HA 0.026 nan 4.420 nan 0.000 0.273 262 P C -0.027 177.264 177.300 -0.015 0.000 1.250 262 P CA -0.403 62.688 63.100 -0.015 0.000 0.793 262 P CB 0.638 32.331 31.700 -0.012 0.000 1.011 263 V N 1.730 121.636 119.914 -0.013 0.000 2.763 263 V HA 0.075 4.195 4.120 -0.000 0.000 0.306 263 V C 0.926 177.014 176.094 -0.010 0.000 1.059 263 V CA 0.866 63.159 62.300 -0.012 0.000 1.138 263 V CB -0.199 31.617 31.823 -0.011 0.000 0.940 263 V HN 0.771 nan 8.190 nan 0.000 0.489 264 K N 3.599 123.994 120.400 -0.008 0.000 2.548 264 K HA 0.781 5.100 4.320 -0.000 0.000 0.282 264 K C -0.165 176.432 176.600 -0.005 0.000 1.006 264 K CA -0.190 56.093 56.287 -0.006 0.000 0.892 264 K CB 1.954 34.451 32.500 -0.006 0.000 1.499 264 K HN 1.395 nan 8.250 nan 0.000 0.433 268 A N 0.000 122.830 122.820 0.016 0.000 2.254 268 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 268 A CA 0.000 52.072 52.037 0.059 0.000 0.836 268 A CB 0.000 19.087 19.000 0.145 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486