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 1o1x_1_A DATA FIRST_RESID -1 DATA SEQUENCE HHVKIAIASD HAAFELKEKV KNYLLGKGIE VEDHGTYSEE SVDYPDYAKK DATA SEQUENCE VVQSILSNEA DFGILLXGTG LGXSIAANRY RGIRAALCLF PDXARLARSH DATA SEQUENCE NNANILVLPG RLIGAELAFW IVDTFLSTPF DGGRHERRIR KIDEV 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.208 175.328 -0.199 0.000 0.993 -1 H CA 0.000 55.927 56.048 -0.202 0.000 1.023 -1 H CB 0.000 29.620 29.762 -0.236 0.000 1.292 0 H N 1.656 120.549 119.070 -0.295 0.000 2.998 0 H HA 0.482 5.038 4.556 0.000 0.000 0.241 0 H C -0.471 174.838 175.328 -0.032 0.000 1.852 0 H CA 0.149 56.095 56.048 -0.169 0.000 1.419 0 H CB 0.755 30.395 29.762 -0.204 0.000 1.793 0 H HN 0.081 nan 8.280 nan 0.000 0.553 1 V N 2.147 122.130 119.914 0.115 0.000 2.808 1 V HA 0.291 4.411 4.120 0.000 0.000 0.308 1 V C -1.139 175.041 176.094 0.143 0.000 1.099 1 V CA -0.973 61.415 62.300 0.147 0.000 0.920 1 V CB 2.078 34.028 31.823 0.211 0.000 1.014 1 V HN 0.478 nan 8.190 nan 0.000 0.425 2 K N 6.500 126.977 120.400 0.129 0.000 2.235 2 K HA 0.620 4.940 4.320 0.000 0.000 0.266 2 K C -1.316 175.374 176.600 0.150 0.000 0.980 2 K CA -0.697 55.659 56.287 0.116 0.000 0.849 2 K CB 1.211 33.758 32.500 0.079 0.000 1.098 2 K HN 0.580 nan 8.250 nan 0.000 0.445 3 I N 3.181 123.844 120.570 0.155 0.000 2.404 3 I HA 0.349 4.519 4.170 0.000 0.000 0.293 3 I C -0.053 176.160 176.117 0.160 0.000 0.992 3 I CA -0.876 60.532 61.300 0.181 0.000 1.149 3 I CB 1.232 39.332 38.000 0.166 0.000 1.315 3 I HN 0.697 nan 8.210 nan 0.000 0.446 4 A N 7.651 130.580 122.820 0.182 0.000 2.260 4 A HA 0.751 5.071 4.320 0.000 0.000 0.314 4 A C -0.554 177.156 177.584 0.210 0.000 1.257 4 A CA -0.412 51.770 52.037 0.242 0.000 0.871 4 A CB 0.824 19.968 19.000 0.240 0.000 1.166 4 A HN 0.733 nan 8.150 nan 0.000 0.522 5 I N 1.713 122.426 120.570 0.237 0.000 2.646 5 I HA 0.818 4.988 4.170 0.000 0.000 0.299 5 I C -0.212 176.013 176.117 0.181 0.000 1.036 5 I CA -0.481 60.910 61.300 0.152 0.000 1.074 5 I CB 2.033 40.090 38.000 0.095 0.000 1.258 5 I HN 0.833 nan 8.210 nan 0.000 0.430 6 A N 4.161 127.046 122.820 0.108 0.000 2.612 6 A HA 0.809 5.129 4.320 0.000 0.000 0.293 6 A C -1.269 176.326 177.584 0.018 0.000 1.075 6 A CA -0.112 51.983 52.037 0.096 0.000 0.680 6 A CB 1.669 20.793 19.000 0.207 0.000 1.279 6 A HN 0.822 nan 8.150 nan 0.000 0.411 7 S N 0.238 115.892 115.700 -0.077 0.000 2.607 7 S HA 0.751 5.221 4.470 0.000 0.000 0.273 7 S C -0.964 173.484 174.600 -0.253 0.000 1.148 7 S CA -0.139 58.001 58.200 -0.100 0.000 0.833 7 S CB 1.537 64.695 63.200 -0.071 0.000 1.130 7 S HN 1.256 nan 8.310 nan 0.000 0.470 8 D N -0.286 120.043 120.400 -0.119 0.000 2.478 8 D HA 0.199 4.839 4.640 0.000 0.000 0.274 8 D C 1.544 177.804 176.300 -0.068 0.000 1.234 8 D CA -0.216 53.725 54.000 -0.097 0.000 1.069 8 D CB -0.292 40.563 40.800 0.092 0.000 1.113 8 D HN 0.797 nan 8.370 nan 0.000 0.571 9 H N -1.255 117.775 119.070 -0.067 0.000 2.387 9 H HA 0.003 4.559 4.556 0.000 0.000 0.299 9 H C 1.622 176.969 175.328 0.033 0.000 1.090 9 H CA 1.515 57.542 56.048 -0.035 0.000 1.332 9 H CB -0.923 28.805 29.762 -0.057 0.000 1.386 9 H HN 0.454 nan 8.280 nan 0.000 0.516 10 A N 1.336 123.820 122.820 -0.561 0.000 1.972 10 A HA 0.164 4.484 4.320 0.000 0.000 0.219 10 A C 2.395 179.905 177.584 -0.124 0.000 1.169 10 A CA 1.580 53.429 52.037 -0.315 0.000 0.635 10 A CB -0.593 18.194 19.000 -0.355 0.000 0.810 10 A HN 0.617 nan 8.150 nan 0.000 0.446 11 A N -2.168 120.593 122.820 -0.099 0.000 2.500 11 A HA 0.457 4.777 4.320 0.000 0.000 0.267 11 A C 1.213 178.786 177.584 -0.019 0.000 1.290 11 A CA -0.054 51.944 52.037 -0.065 0.000 0.928 11 A CB -0.605 18.342 19.000 -0.088 0.000 1.066 11 A HN 0.475 nan 8.150 nan 0.000 0.516 12 F N 1.258 121.151 119.950 -0.096 0.000 2.126 12 F HA -0.204 4.323 4.527 0.000 0.000 0.299 12 F C 2.004 177.779 175.800 -0.041 0.000 1.096 12 F CA 2.410 60.368 58.000 -0.071 0.000 1.255 12 F CB 0.023 38.995 39.000 -0.046 0.000 0.997 12 F HN 0.473 nan 8.300 nan 0.000 0.479 13 E N -0.048 120.102 120.200 -0.083 0.000 2.051 13 E HA -0.251 4.099 4.350 0.000 0.000 0.192 13 E C 2.200 178.686 176.600 -0.190 0.000 0.991 13 E CA 1.419 57.721 56.400 -0.163 0.000 0.799 13 E CB -0.386 29.298 29.700 -0.027 0.000 0.748 13 E HN 0.444 nan 8.360 nan 0.000 0.449 14 L N 1.632 122.770 121.223 -0.141 0.000 2.093 14 L HA -0.131 4.209 4.340 0.000 0.000 0.208 14 L C 2.316 179.116 176.870 -0.116 0.000 1.085 14 L CA 1.673 56.438 54.840 -0.126 0.000 0.755 14 L CB -0.485 41.499 42.059 -0.126 0.000 0.904 14 L HN -0.013 nan 8.230 nan 0.000 0.435 15 K N -0.182 120.125 120.400 -0.155 0.000 2.032 15 K HA -0.208 4.113 4.320 0.000 0.000 0.209 15 K C 1.865 178.369 176.600 -0.160 0.000 1.048 15 K CA 1.685 57.889 56.287 -0.138 0.000 0.927 15 K CB -0.140 32.272 32.500 -0.147 0.000 0.712 15 K HN 0.401 nan 8.250 nan 0.000 0.441 16 E N 0.992 121.002 120.200 -0.315 0.000 2.085 16 E HA -0.174 4.176 4.350 0.000 0.000 0.194 16 E C 2.090 178.634 176.600 -0.094 0.000 0.994 16 E CA 1.248 57.485 56.400 -0.272 0.000 0.801 16 E CB -0.095 29.322 29.700 -0.471 0.000 0.743 16 E HN 0.386 nan 8.360 nan 0.000 0.453 17 K N 0.392 120.767 120.400 -0.043 0.000 2.057 17 K HA -0.074 4.246 4.320 0.000 0.000 0.207 17 K C 2.282 179.018 176.600 0.226 0.000 1.049 17 K CA 1.005 57.359 56.287 0.111 0.000 0.931 17 K CB -0.093 32.482 32.500 0.125 0.000 0.714 17 K HN -0.059 nan 8.250 nan 0.000 0.440 18 V N 1.888 121.923 119.914 0.202 0.000 2.358 18 V HA -0.259 3.861 4.120 0.000 0.000 0.246 18 V C 2.369 178.527 176.094 0.107 0.000 1.047 18 V CA 1.682 64.111 62.300 0.217 0.000 1.035 18 V CB -0.383 31.527 31.823 0.144 0.000 0.658 18 V HN 0.334 nan 8.190 nan 0.000 0.452 19 K N 0.380 120.808 120.400 0.048 0.000 2.009 19 K HA -0.250 4.070 4.320 0.000 0.000 0.210 19 K C 1.987 178.590 176.600 0.005 0.000 1.049 19 K CA 2.126 58.427 56.287 0.024 0.000 0.929 19 K CB -0.222 32.283 32.500 0.008 0.000 0.714 19 K HN 0.425 nan 8.250 nan 0.000 0.440 20 N N -0.126 118.575 118.700 0.003 0.000 2.244 20 N HA -0.176 4.564 4.740 0.000 0.000 0.183 20 N C 1.561 177.038 175.510 -0.056 0.000 1.016 20 N CA 1.007 54.047 53.050 -0.017 0.000 0.866 20 N CB -0.447 38.040 38.487 -0.000 0.000 0.980 20 N HN 0.320 nan 8.380 nan 0.000 0.430 21 Y N 1.678 121.826 120.300 -0.253 0.000 2.145 21 Y HA -0.082 4.468 4.550 -0.000 0.000 0.286 21 Y C 2.097 177.835 175.900 -0.271 0.000 1.145 21 Y CA 1.345 59.176 58.100 -0.449 0.000 1.148 21 Y CB -0.454 37.380 38.460 -1.043 0.000 0.981 21 Y HN -0.046 nan 8.280 nan 0.000 0.507 22 L N -0.585 120.514 121.223 -0.206 0.000 2.017 22 L HA -0.250 4.090 4.340 0.000 0.000 0.208 22 L C 2.516 179.281 176.870 -0.175 0.000 1.073 22 L CA 1.340 56.060 54.840 -0.201 0.000 0.745 22 L CB -0.759 41.279 42.059 -0.034 0.000 0.894 22 L HN 0.267 nan 8.230 nan 0.000 0.432 23 L N -0.284 120.872 121.223 -0.112 0.000 2.079 23 L HA -0.170 4.170 4.340 0.000 0.000 0.210 23 L C 2.594 179.389 176.870 -0.125 0.000 1.081 23 L CA 1.395 56.183 54.840 -0.086 0.000 0.752 23 L CB -1.144 40.886 42.059 -0.049 0.000 0.896 23 L HN 0.362 nan 8.230 nan 0.000 0.433 24 G N -0.305 108.393 108.800 -0.169 0.000 2.509 24 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 24 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 24 G C 1.569 176.335 174.900 -0.224 0.000 1.124 24 G CA 0.329 45.321 45.100 -0.180 0.000 0.776 24 G HN 0.338 nan 8.290 nan 0.000 0.547 25 K N -0.327 119.905 120.400 -0.280 0.000 2.404 25 K HA 0.286 4.606 4.320 0.000 0.000 0.194 25 K C 1.494 177.966 176.600 -0.214 0.000 1.023 25 K CA 0.340 56.471 56.287 -0.260 0.000 1.094 25 K CB 0.425 32.735 32.500 -0.318 0.000 0.841 25 K HN 0.243 nan 8.250 nan 0.000 0.523 26 G N 1.919 110.612 108.800 -0.179 0.000 2.143 26 G HA2 -0.269 3.691 3.960 0.000 0.000 0.248 26 G HA3 -0.269 3.691 3.960 0.000 0.000 0.248 26 G C 0.080 174.967 174.900 -0.022 0.000 0.991 26 G CA -0.192 44.816 45.100 -0.153 0.000 0.689 26 G HN 0.249 nan 8.290 nan 0.000 0.522 27 I N 0.902 121.462 120.570 -0.018 0.000 2.441 27 I HA 0.192 4.362 4.170 0.000 0.000 0.287 27 I C 0.983 177.128 176.117 0.047 0.000 1.049 27 I CA -0.325 61.001 61.300 0.042 0.000 1.381 27 I CB 1.115 39.126 38.000 0.018 0.000 1.409 27 I HN 0.240 nan 8.210 nan 0.000 0.523 28 E N 6.130 126.379 120.200 0.081 0.000 2.299 28 E HA 0.229 4.579 4.350 0.000 0.000 0.272 28 E C -1.397 175.245 176.600 0.069 0.000 1.043 28 E CA -0.267 56.176 56.400 0.072 0.000 0.895 28 E CB 0.774 30.525 29.700 0.086 0.000 1.011 28 E HN 0.331 nan 8.360 nan 0.000 0.432 29 V N 5.078 125.024 119.914 0.053 0.000 2.531 29 V HA 0.232 4.353 4.120 0.000 0.000 0.301 29 V C -0.461 175.661 176.094 0.045 0.000 1.034 29 V CA -0.764 61.572 62.300 0.059 0.000 0.865 29 V CB 1.787 33.640 31.823 0.049 0.000 0.995 29 V HN 0.709 nan 8.190 nan 0.000 0.424 30 E N 2.728 122.957 120.200 0.049 0.000 2.109 30 E HA 0.283 4.633 4.350 0.000 0.000 0.278 30 E C -1.132 175.451 176.600 -0.028 0.000 0.954 30 E CA -0.483 55.903 56.400 -0.023 0.000 0.779 30 E CB 1.406 31.070 29.700 -0.061 0.000 1.093 30 E HN 0.654 nan 8.360 nan 0.000 0.401 31 D N 2.165 122.558 120.400 -0.012 0.000 2.396 31 D HA 0.058 4.698 4.640 0.000 0.000 0.225 31 D C 0.275 176.627 176.300 0.087 0.000 1.121 31 D CA -0.216 53.838 54.000 0.090 0.000 0.853 31 D CB 0.474 41.379 40.800 0.175 0.000 1.043 31 D HN 0.533 nan 8.370 nan 0.000 0.500 32 H N 3.064 122.229 119.070 0.157 0.000 2.547 32 H HA 0.263 4.818 4.556 -0.001 0.000 0.266 32 H C 1.291 176.647 175.328 0.045 0.000 0.988 32 H CA 0.612 56.763 56.048 0.173 0.000 1.147 32 H CB 0.318 30.167 29.762 0.144 0.000 1.365 32 H HN 0.672 nan 8.280 nan 0.000 0.589 33 G N 0.479 109.121 108.800 -0.263 0.000 2.660 33 G HA2 -0.264 3.696 3.960 0.000 0.000 0.247 33 G HA3 -0.264 3.696 3.960 0.000 0.000 0.247 33 G C -0.012 174.575 174.900 -0.523 0.000 1.328 33 G CA -0.197 44.342 45.100 -0.935 0.000 0.884 33 G HN 0.325 nan 8.290 nan 0.000 0.531 34 T N -1.136 112.924 114.554 -0.824 0.000 2.748 34 T HA 0.475 4.825 4.350 0.000 0.000 0.304 34 T C 0.964 175.405 174.700 -0.432 0.000 1.041 34 T CA 0.962 62.647 62.100 -0.691 0.000 1.033 34 T CB 0.270 68.780 68.868 -0.597 0.000 0.995 34 T HN 0.637 nan 8.240 nan 0.000 0.536 35 Y N 0.946 121.246 120.300 0.000 0.000 2.531 35 Y HA 0.369 4.918 4.550 -0.001 0.000 0.249 35 Y C 1.201 176.911 175.900 -0.318 0.000 1.168 35 Y CA -0.439 57.686 58.100 0.042 0.000 1.226 35 Y CB 0.127 38.628 38.460 0.068 0.000 1.177 35 Y HN 0.657 nan 8.280 nan 0.000 0.527 36 S N -1.866 113.490 115.700 -0.572 0.000 2.752 36 S HA 0.346 4.816 4.470 0.000 0.000 0.284 36 S C 0.070 174.177 174.600 -0.822 0.000 1.189 36 S CA -0.909 56.794 58.200 -0.828 0.000 0.835 36 S CB 1.481 64.493 63.200 -0.313 0.000 1.192 36 S HN 0.143 nan 8.310 nan 0.000 0.506 37 E N 0.402 120.303 120.200 -0.499 0.000 2.465 37 E HA 0.137 4.487 4.350 0.000 0.000 0.191 37 E C -0.360 176.189 176.600 -0.085 0.000 1.053 37 E CA -0.097 56.193 56.400 -0.183 0.000 0.869 37 E CB 0.166 29.827 29.700 -0.065 0.000 0.977 37 E HN 0.431 nan 8.360 nan 0.000 0.483 38 E N 1.411 121.526 120.200 -0.142 0.000 2.413 38 E HA 0.002 4.352 4.350 0.000 0.000 0.263 38 E C -0.114 176.334 176.600 -0.254 0.000 1.015 38 E CA 0.056 56.368 56.400 -0.146 0.000 0.916 38 E CB 1.238 30.873 29.700 -0.108 0.000 0.947 38 E HN -0.049 nan 8.360 nan 0.000 0.440 39 S N 1.876 117.334 115.700 -0.404 0.000 2.525 39 S HA 0.198 4.668 4.470 0.000 0.000 0.285 39 S C -0.026 174.324 174.600 -0.416 0.000 1.283 39 S CA -0.550 57.148 58.200 -0.836 0.000 1.072 39 S CB -0.159 62.720 63.200 -0.535 0.000 0.867 39 S HN 0.358 nan 8.310 nan 0.000 0.492 40 V N 2.080 121.829 119.914 -0.275 0.000 3.167 40 V HA 0.710 4.831 4.120 0.000 0.000 0.310 40 V C -1.324 174.882 176.094 0.187 0.000 1.207 40 V CA -1.168 61.173 62.300 0.068 0.000 1.059 40 V CB 2.011 33.962 31.823 0.214 0.000 1.079 40 V HN 0.660 nan 8.190 nan 0.000 0.446 41 D N 0.841 121.348 120.400 0.178 0.000 2.349 41 D HA 0.328 4.968 4.640 0.000 0.000 0.232 41 D C 0.541 176.913 176.300 0.120 0.000 1.071 41 D CA -0.076 53.962 54.000 0.064 0.000 0.832 41 D CB 1.454 42.214 40.800 -0.066 0.000 1.086 41 D HN 0.827 nan 8.370 nan 0.000 0.504 42 Y N 2.252 122.669 120.300 0.195 0.000 2.151 42 Y HA -0.097 4.454 4.550 0.001 0.000 0.284 42 Y C -1.065 174.938 175.900 0.172 0.000 1.166 42 Y CA 0.951 59.164 58.100 0.188 0.000 1.163 42 Y CB -2.169 36.347 38.460 0.093 0.000 0.974 42 Y HN 0.280 nan 8.280 nan 0.000 0.511 43 P HA -0.103 nan 4.420 nan 0.000 0.219 43 P C 0.932 178.239 177.300 0.011 0.000 1.146 43 P CA 1.961 65.077 63.100 0.026 0.000 0.808 43 P CB 0.016 31.656 31.700 -0.100 0.000 0.779 44 D N -1.646 118.718 120.400 -0.062 0.000 2.149 44 D HA -0.168 4.472 4.640 0.000 0.000 0.198 44 D C 1.708 177.791 176.300 -0.362 0.000 0.990 44 D CA 1.383 55.246 54.000 -0.227 0.000 0.839 44 D CB -0.558 40.042 40.800 -0.333 0.000 0.948 44 D HN 0.301 nan 8.370 nan 0.000 0.460 45 Y N 0.914 121.228 120.300 0.024 0.000 2.314 45 Y HA 0.139 4.690 4.550 0.002 0.000 0.294 45 Y C 2.465 178.363 175.900 -0.003 0.000 1.119 45 Y CA 0.507 58.617 58.100 0.016 0.000 1.179 45 Y CB -0.501 37.980 38.460 0.036 0.000 1.025 45 Y HN -0.110 nan 8.280 nan 0.000 0.541 46 A N 0.736 123.644 122.820 0.147 0.000 1.917 46 A HA -0.275 4.045 4.320 0.000 0.000 0.219 46 A C 2.134 179.702 177.584 -0.026 0.000 1.182 46 A CA 2.165 54.255 52.037 0.088 0.000 0.633 46 A CB -0.560 18.536 19.000 0.160 0.000 0.819 46 A HN 0.420 nan 8.150 nan 0.000 0.448 47 K N -0.338 120.025 120.400 -0.060 0.000 2.097 47 K HA -0.116 4.204 4.320 0.000 0.000 0.205 47 K C 2.064 178.530 176.600 -0.223 0.000 1.050 47 K CA 1.548 57.732 56.287 -0.171 0.000 0.938 47 K CB -0.144 32.287 32.500 -0.115 0.000 0.718 47 K HN 0.481 nan 8.250 nan 0.000 0.442 48 K N 0.463 120.739 120.400 -0.207 0.000 2.057 48 K HA -0.093 4.227 4.320 0.000 0.000 0.206 48 K C 2.069 178.374 176.600 -0.492 0.000 1.050 48 K CA 1.186 57.295 56.287 -0.297 0.000 0.935 48 K CB -0.102 32.258 32.500 -0.234 0.000 0.715 48 K HN -0.075 nan 8.250 nan 0.000 0.439 49 V N 1.077 120.761 119.914 -0.384 0.000 2.358 49 V HA -0.201 3.919 4.120 0.000 0.000 0.246 49 V C 2.273 178.252 176.094 -0.192 0.000 1.047 49 V CA 1.318 63.441 62.300 -0.294 0.000 1.035 49 V CB -0.248 31.509 31.823 -0.109 0.000 0.658 49 V HN 0.080 nan 8.190 nan 0.000 0.452 50 V N 0.064 119.860 119.914 -0.197 0.000 2.282 50 V HA -0.399 3.721 4.120 0.000 0.000 0.249 50 V C 2.480 178.435 176.094 -0.232 0.000 1.057 50 V CA 2.660 64.822 62.300 -0.230 0.000 1.032 50 V CB -0.705 30.868 31.823 -0.417 0.000 0.645 50 V HN 0.681 nan 8.190 nan 0.000 0.447 51 Q N -0.457 119.192 119.800 -0.252 0.000 2.124 51 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 51 Q C 2.402 178.335 176.000 -0.112 0.000 0.977 51 Q CA 2.173 57.867 55.803 -0.181 0.000 0.850 51 Q CB -0.285 28.357 28.738 -0.159 0.000 0.901 51 Q HN 0.585 nan 8.270 nan 0.000 0.429 52 S N -0.427 115.204 115.700 -0.115 0.000 2.383 52 S HA -0.089 4.381 4.470 0.000 0.000 0.227 52 S C 1.840 176.422 174.600 -0.029 0.000 1.026 52 S CA 0.960 59.137 58.200 -0.038 0.000 0.981 52 S CB -0.163 63.038 63.200 0.001 0.000 0.818 52 S HN 0.451 nan 8.310 nan 0.000 0.472 53 I N 1.738 122.279 120.570 -0.049 0.000 2.202 53 I HA -0.065 4.105 4.170 0.000 0.000 0.242 53 I C 2.230 178.319 176.117 -0.046 0.000 1.091 53 I CA 1.135 62.411 61.300 -0.039 0.000 1.368 53 I CB -1.462 36.522 38.000 -0.026 0.000 1.058 53 I HN 0.347 nan 8.210 nan 0.000 0.410 54 L N -0.011 121.177 121.223 -0.057 0.000 2.191 54 L HA -0.141 4.199 4.340 0.000 0.000 0.212 54 L C 2.153 179.001 176.870 -0.036 0.000 1.103 54 L CA 0.926 55.739 54.840 -0.046 0.000 0.769 54 L CB -0.511 41.514 42.059 -0.057 0.000 0.908 54 L HN 0.131 nan 8.230 nan 0.000 0.438 55 S N -0.337 115.341 115.700 -0.036 0.000 2.603 55 S HA -0.024 4.447 4.470 0.000 0.000 0.220 55 S C 0.776 175.365 174.600 -0.019 0.000 0.967 55 S CA 0.103 58.289 58.200 -0.023 0.000 0.920 55 S CB -0.349 62.841 63.200 -0.017 0.000 0.773 55 S HN 0.524 nan 8.310 nan 0.000 0.529 56 N N 1.439 120.124 118.700 -0.026 0.000 2.735 56 N HA -0.172 4.569 4.740 0.000 0.000 0.248 56 N C 0.337 175.837 175.510 -0.017 0.000 1.083 56 N CA 0.681 53.713 53.050 -0.030 0.000 0.703 56 N CB -0.922 37.547 38.487 -0.030 0.000 1.005 56 N HN 0.295 nan 8.380 nan 0.000 0.550 57 E N -1.287 118.911 120.200 -0.003 0.000 2.447 57 E HA 0.314 4.664 4.350 0.000 0.000 0.195 57 E C 0.421 177.039 176.600 0.030 0.000 1.028 57 E CA 0.931 57.341 56.400 0.018 0.000 0.876 57 E CB 0.379 30.101 29.700 0.036 0.000 0.885 57 E HN 0.566 nan 8.360 nan 0.000 0.500 58 A N 0.321 123.152 122.820 0.018 0.000 2.556 58 A HA 0.408 4.729 4.320 0.000 0.000 0.294 58 A C -0.060 177.501 177.584 -0.038 0.000 1.091 58 A CA -0.635 51.418 52.037 0.027 0.000 0.704 58 A CB 1.265 20.313 19.000 0.080 0.000 1.300 58 A HN -0.200 nan 8.150 nan 0.000 0.406 59 D N -0.229 120.130 120.400 -0.068 0.000 2.201 59 D HA 0.160 4.800 4.640 0.000 0.000 0.209 59 D C -0.501 175.491 176.300 -0.514 0.000 0.961 59 D CA 1.792 55.620 54.000 -0.287 0.000 0.861 59 D CB 0.119 40.761 40.800 -0.264 0.000 0.997 59 D HN 0.397 nan 8.370 nan 0.000 0.486 60 F N -0.213 119.798 119.950 0.102 0.000 2.576 60 F HA 0.535 5.062 4.527 0.000 0.000 0.313 60 F C 0.764 176.635 175.800 0.118 0.000 1.078 60 F CA -1.118 56.974 58.000 0.154 0.000 0.921 60 F CB 2.187 41.341 39.000 0.256 0.000 1.232 60 F HN -0.278 nan 8.300 nan 0.000 0.459 61 G N 1.535 110.522 108.800 0.312 0.000 2.417 61 G HA2 0.747 4.707 3.960 0.000 0.000 0.334 61 G HA3 0.747 4.707 3.960 0.000 0.000 0.334 61 G C -1.327 173.623 174.900 0.083 0.000 1.150 61 G CA -0.667 44.531 45.100 0.162 0.000 0.923 61 G HN 0.552 nan 8.290 nan 0.000 0.485 62 I N 1.047 121.639 120.570 0.036 0.000 2.478 62 I HA 0.353 4.523 4.170 0.000 0.000 0.287 62 I C -0.726 175.381 176.117 -0.017 0.000 1.042 62 I CA -0.425 60.849 61.300 -0.044 0.000 1.067 62 I CB 2.032 40.007 38.000 -0.041 0.000 1.233 62 I HN 0.073 nan 8.210 nan 0.000 0.431 63 L N 6.916 128.112 121.223 -0.045 0.000 2.365 63 L HA 0.670 5.010 4.340 0.000 0.000 0.273 63 L C -0.914 175.926 176.870 -0.050 0.000 1.000 63 L CA -0.638 54.191 54.840 -0.018 0.000 0.819 63 L CB 2.034 44.095 42.059 0.003 0.000 1.284 63 L HN 0.423 nan 8.230 nan 0.000 0.418 67 T N -2.041 112.438 114.554 -0.125 0.000 2.985 67 T HA 0.451 4.801 4.350 0.000 0.000 0.254 67 T C 2.002 176.633 174.700 -0.115 0.000 1.021 67 T CA 1.597 63.633 62.100 -0.107 0.000 0.957 67 T CB 0.900 69.711 68.868 -0.096 0.000 1.047 67 T HN 1.934 nan 8.240 nan 0.000 0.511 68 G N 1.534 110.247 108.800 -0.145 0.000 2.253 68 G HA2 -0.299 3.662 3.960 0.000 0.000 0.251 68 G HA3 -0.299 3.662 3.960 0.000 0.000 0.251 68 G C 0.811 175.617 174.900 -0.156 0.000 0.998 68 G CA 0.410 45.426 45.100 -0.140 0.000 0.621 68 G HN 0.514 nan 8.290 nan 0.000 0.524 69 L N 1.212 122.333 121.223 -0.170 0.000 2.027 69 L HA 0.209 4.549 4.340 0.000 0.000 0.206 69 L C 2.505 179.246 176.870 -0.214 0.000 1.074 69 L CA 1.087 55.837 54.840 -0.151 0.000 0.745 69 L CB -1.044 40.944 42.059 -0.119 0.000 0.898 69 L HN 0.450 nan 8.230 nan 0.000 0.433 73 I N 2.737 123.318 120.570 0.019 0.000 2.193 73 I HA 0.114 4.284 4.170 0.000 0.000 0.240 73 I C 2.856 179.023 176.117 0.083 0.000 1.084 73 I CA 1.397 62.725 61.300 0.047 0.000 1.365 73 I CB -0.401 37.632 38.000 0.055 0.000 1.064 73 I HN 0.437 nan 8.210 nan 0.000 0.410 74 A N 0.728 123.634 122.820 0.144 0.000 1.902 74 A HA -0.142 4.178 4.320 0.000 0.000 0.217 74 A C 2.482 180.187 177.584 0.201 0.000 1.181 74 A CA 1.922 54.068 52.037 0.182 0.000 0.623 74 A CB -0.867 18.296 19.000 0.272 0.000 0.818 74 A HN 0.432 nan 8.150 nan 0.000 0.443 75 A N -0.236 122.694 122.820 0.183 0.000 1.968 75 A HA -0.097 4.223 4.320 0.000 0.000 0.217 75 A C 1.693 179.414 177.584 0.229 0.000 1.169 75 A CA 1.350 53.518 52.037 0.218 0.000 0.638 75 A CB -0.439 18.635 19.000 0.123 0.000 0.812 75 A HN 0.502 nan 8.150 nan 0.000 0.446 76 N N -0.248 118.526 118.700 0.124 0.000 2.461 76 N HA -0.010 4.730 4.740 0.000 0.000 0.188 76 N C 1.192 176.714 175.510 0.020 0.000 1.134 76 N CA 0.083 53.181 53.050 0.080 0.000 0.878 76 N CB -0.157 38.360 38.487 0.049 0.000 0.972 76 N HN 0.287 nan 8.380 nan 0.000 0.456 77 R N 0.027 120.497 120.500 -0.049 0.000 2.189 77 R HA -0.030 4.310 4.340 0.000 0.000 0.223 77 R C -0.166 175.890 176.300 -0.408 0.000 1.092 77 R CA 0.542 56.475 56.100 -0.279 0.000 0.989 77 R CB -0.251 29.768 30.300 -0.469 0.000 0.876 77 R HN 0.281 nan 8.270 nan 0.000 0.457 78 Y N 0.838 121.144 120.300 0.010 0.000 2.328 78 Y HA 0.305 4.855 4.550 -0.000 0.000 0.337 78 Y C 0.570 176.473 175.900 0.005 0.000 1.008 78 Y CA -0.748 57.355 58.100 0.005 0.000 1.129 78 Y CB 0.857 39.319 38.460 0.002 0.000 1.185 78 Y HN -0.302 nan 8.280 nan 0.000 0.476 79 R N 1.282 121.850 120.500 0.112 0.000 2.585 79 R HA 0.244 4.584 4.340 0.000 0.000 0.275 79 R C 1.099 177.447 176.300 0.080 0.000 1.018 79 R CA 1.227 57.370 56.100 0.072 0.000 1.072 79 R CB 0.003 30.330 30.300 0.045 0.000 0.953 79 R HN 1.096 nan 8.270 nan 0.000 0.419 80 G N 2.142 110.973 108.800 0.051 0.000 2.217 80 G HA2 -0.223 3.737 3.960 0.000 0.000 0.246 80 G HA3 -0.223 3.737 3.960 0.000 0.000 0.246 80 G C 0.106 175.028 174.900 0.036 0.000 0.990 80 G CA -0.416 44.704 45.100 0.033 0.000 0.627 80 G HN 0.440 nan 8.290 nan 0.000 0.522 81 I N 1.051 121.662 120.570 0.068 0.000 2.359 81 I HA 0.492 4.662 4.170 0.000 0.000 0.294 81 I C 0.511 176.668 176.117 0.067 0.000 0.987 81 I CA -0.545 60.800 61.300 0.074 0.000 1.225 81 I CB 1.392 39.463 38.000 0.119 0.000 1.366 81 I HN 0.089 nan 8.210 nan 0.000 0.466 82 R N 4.730 125.269 120.500 0.066 0.000 2.415 82 R HA 0.584 4.924 4.340 0.000 0.000 0.292 82 R C -0.567 175.794 176.300 0.103 0.000 1.295 82 R CA -0.474 55.664 56.100 0.065 0.000 1.137 82 R CB 1.687 32.005 30.300 0.030 0.000 1.135 82 R HN 0.713 nan 8.270 nan 0.000 0.560 83 A N 1.799 124.670 122.820 0.085 0.000 2.260 83 A HA 0.716 5.037 4.320 0.000 0.000 0.308 83 A C -0.241 177.374 177.584 0.051 0.000 1.254 83 A CA -0.480 51.601 52.037 0.074 0.000 0.874 83 A CB 0.972 20.005 19.000 0.056 0.000 1.153 83 A HN 0.657 nan 8.150 nan 0.000 0.527 84 A N 2.881 125.730 122.820 0.048 0.000 2.291 84 A HA 0.571 4.891 4.320 0.000 0.000 0.311 84 A C -0.568 176.989 177.584 -0.045 0.000 1.224 84 A CA -0.530 51.525 52.037 0.030 0.000 0.821 84 A CB 0.426 19.494 19.000 0.113 0.000 1.172 84 A HN 1.266 nan 8.150 nan 0.000 0.494 85 L N 3.671 124.864 121.223 -0.051 0.000 2.407 85 L HA 0.444 4.784 4.340 0.000 0.000 0.282 85 L C -0.691 176.121 176.870 -0.096 0.000 1.110 85 L CA -0.084 54.709 54.840 -0.079 0.000 0.863 85 L CB -0.370 41.650 42.059 -0.064 0.000 1.207 85 L HN 0.617 nan 8.230 nan 0.000 0.454 86 C N 6.107 125.333 119.300 -0.122 0.000 2.369 86 C HA 0.387 4.847 4.460 0.000 0.000 0.322 86 C C 1.275 176.183 174.990 -0.138 0.000 1.258 86 C CA -0.910 58.013 59.018 -0.158 0.000 1.487 86 C CB 1.356 29.012 27.740 -0.140 0.000 2.165 86 C HN 0.761 nan 8.230 nan 0.000 0.483 87 L N 1.834 122.967 121.223 -0.151 0.000 2.590 87 L HA 0.338 4.678 4.340 0.000 0.000 0.227 87 L C 0.091 177.047 176.870 0.143 0.000 1.099 87 L CA 0.934 55.774 54.840 -0.000 0.000 0.872 87 L CB -0.734 41.382 42.059 0.095 0.000 1.088 87 L HN 0.762 nan 8.230 nan 0.000 0.479 88 F N -4.229 115.726 119.950 0.008 0.000 2.668 88 F HA 0.517 5.044 4.527 0.001 0.000 0.309 88 F C -2.378 173.460 175.800 0.064 0.000 1.117 88 F CA -2.021 56.005 58.000 0.044 0.000 0.951 88 F CB 0.190 39.219 39.000 0.048 0.000 1.323 88 F HN -0.345 nan 8.300 nan 0.000 0.451 89 P HA -0.085 nan 4.420 nan 0.000 0.216 89 P C -0.389 176.948 177.300 0.061 0.000 1.153 89 P CA 1.731 64.924 63.100 0.154 0.000 0.858 89 P CB 0.036 31.866 31.700 0.217 0.000 0.789 93 R N 0.627 121.108 120.500 -0.030 0.000 2.080 93 R HA -0.046 4.294 4.340 0.000 0.000 0.236 93 R C 1.716 177.935 176.300 -0.134 0.000 1.137 93 R CA 2.160 58.217 56.100 -0.071 0.000 0.943 93 R CB -0.424 29.844 30.300 -0.054 0.000 0.846 93 R HN 0.519 nan 8.270 nan 0.000 0.431 94 L N 0.318 121.434 121.223 -0.178 0.000 2.093 94 L HA -0.060 4.280 4.340 0.000 0.000 0.208 94 L C 2.770 179.539 176.870 -0.169 0.000 1.085 94 L CA 1.005 55.663 54.840 -0.303 0.000 0.755 94 L CB -0.531 41.339 42.059 -0.315 0.000 0.904 94 L HN 0.364 nan 8.230 nan 0.000 0.435 95 A N 0.004 122.780 122.820 -0.073 0.000 1.917 95 A HA -0.211 4.110 4.320 0.000 0.000 0.219 95 A C 2.407 179.965 177.584 -0.044 0.000 1.182 95 A CA 1.512 53.551 52.037 0.003 0.000 0.633 95 A CB -0.348 18.732 19.000 0.133 0.000 0.819 95 A HN 0.264 nan 8.150 nan 0.000 0.448 96 R N -0.491 119.931 120.500 -0.130 0.000 2.055 96 R HA 0.032 4.372 4.340 0.000 0.000 0.226 96 R C 2.520 178.848 176.300 0.046 0.000 1.135 96 R CA 1.434 57.438 56.100 -0.160 0.000 0.959 96 R CB -1.181 28.944 30.300 -0.291 0.000 0.854 96 R HN 0.521 nan 8.270 nan 0.000 0.431 97 S N 0.174 115.883 115.700 0.015 0.000 2.356 97 S HA -0.114 4.356 4.470 0.000 0.000 0.223 97 S C 1.736 176.465 174.600 0.215 0.000 1.032 97 S CA 1.250 59.506 58.200 0.092 0.000 1.005 97 S CB -0.194 62.972 63.200 -0.057 0.000 0.867 97 S HN 0.533 nan 8.310 nan 0.000 0.449 98 H N -0.246 118.734 119.070 -0.149 0.000 2.506 98 H HA 0.263 4.819 4.556 0.000 0.000 0.289 98 H C 1.092 176.418 175.328 -0.004 0.000 1.009 98 H CA 0.342 56.148 56.048 -0.403 0.000 1.303 98 H CB 0.253 29.785 29.762 -0.383 0.000 1.453 98 H HN 0.282 nan 8.280 nan 0.000 0.526 99 N N 1.066 119.837 118.700 0.118 0.000 2.236 99 N HA -0.070 4.670 4.740 0.000 0.000 0.196 99 N C 0.022 175.430 175.510 -0.168 0.000 1.114 99 N CA 0.067 53.133 53.050 0.026 0.000 0.859 99 N CB 0.424 38.935 38.487 0.039 0.000 0.982 99 N HN 0.213 nan 8.380 nan 0.000 0.493 100 N N 1.605 120.114 118.700 -0.318 0.000 2.707 100 N HA -0.208 4.532 4.740 0.000 0.000 0.253 100 N C -0.497 174.878 175.510 -0.224 0.000 0.998 100 N CA 0.491 53.211 53.050 -0.550 0.000 0.751 100 N CB -1.136 36.549 38.487 -1.336 0.000 0.920 100 N HN 0.369 nan 8.380 nan 0.000 0.539 101 A N 0.918 123.685 122.820 -0.087 0.000 2.498 101 A HA 0.261 4.581 4.320 0.000 0.000 0.239 101 A C 1.305 179.019 177.584 0.217 0.000 1.068 101 A CA 0.393 52.482 52.037 0.087 0.000 0.766 101 A CB 0.174 19.311 19.000 0.229 0.000 1.003 101 A HN 0.676 nan 8.150 nan 0.000 0.497 102 N N 0.773 119.648 118.700 0.292 0.000 2.197 102 N HA 0.190 4.931 4.740 0.000 0.000 0.201 102 N C -0.437 175.366 175.510 0.489 0.000 1.148 102 N CA 0.168 53.451 53.050 0.388 0.000 0.883 102 N CB 0.203 38.757 38.487 0.112 0.000 1.012 102 N HN 0.484 nan 8.380 nan 0.000 0.507 103 I N 1.029 121.838 120.570 0.399 0.000 2.499 103 I HA 0.286 4.456 4.170 0.000 0.000 0.288 103 I C -1.343 174.761 176.117 -0.020 0.000 1.048 103 I CA -1.252 60.166 61.300 0.196 0.000 1.062 103 I CB 2.502 40.558 38.000 0.093 0.000 1.238 103 I HN -0.070 nan 8.210 nan 0.000 0.426 104 L N 8.361 129.297 121.223 -0.477 0.000 2.275 104 L HA 0.569 4.909 4.340 0.000 0.000 0.288 104 L C -0.812 175.848 176.870 -0.349 0.000 1.046 104 L CA -0.086 54.268 54.840 -0.811 0.000 0.805 104 L CB 1.427 42.625 42.059 -1.435 0.000 1.193 104 L HN 0.317 nan 8.230 nan 0.000 0.426 105 V N 6.615 126.385 119.914 -0.241 0.000 2.459 105 V HA 0.512 4.632 4.120 0.000 0.000 0.295 105 V C -0.049 175.953 176.094 -0.154 0.000 1.029 105 V CA -0.548 61.660 62.300 -0.153 0.000 0.874 105 V CB 1.530 33.294 31.823 -0.098 0.000 0.985 105 V HN 0.655 nan 8.190 nan 0.000 0.438 106 L N 6.482 127.624 121.223 -0.135 0.000 2.362 106 L HA 0.585 4.925 4.340 0.000 0.000 0.271 106 L C -2.538 174.264 176.870 -0.112 0.000 1.002 106 L CA -1.805 52.960 54.840 -0.125 0.000 0.818 106 L CB 3.055 45.038 42.059 -0.125 0.000 1.298 106 L HN 0.421 nan 8.230 nan 0.000 0.420 107 P HA 0.126 nan 4.420 nan 0.000 0.283 107 P C 0.593 177.829 177.300 -0.106 0.000 1.412 107 P CA -0.259 62.779 63.100 -0.103 0.000 0.912 107 P CB 1.378 33.025 31.700 -0.088 0.000 1.132 108 G N 4.235 112.970 108.800 -0.107 0.000 2.471 108 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 108 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 108 G C 1.328 176.169 174.900 -0.099 0.000 1.125 108 G CA 0.261 45.298 45.100 -0.105 0.000 0.775 108 G HN 0.336 nan 8.290 nan 0.000 0.548 109 R N -0.488 119.957 120.500 -0.091 0.000 2.334 109 R HA 0.360 4.700 4.340 0.000 0.000 0.212 109 R C 1.974 178.228 176.300 -0.077 0.000 0.897 109 R CA -0.013 56.040 56.100 -0.079 0.000 1.056 109 R CB -0.110 30.148 30.300 -0.070 0.000 1.046 109 R HN 0.387 nan 8.270 nan 0.000 0.513 110 L N 0.441 121.615 121.223 -0.081 0.000 2.388 110 L HA 0.326 4.666 4.340 0.000 0.000 0.209 110 L C 1.144 177.964 176.870 -0.083 0.000 1.061 110 L CA 0.323 55.120 54.840 -0.071 0.000 0.834 110 L CB 0.065 42.088 42.059 -0.060 0.000 1.029 110 L HN -0.010 nan 8.230 nan 0.000 0.473 111 I N -2.379 118.126 120.570 -0.108 0.000 2.750 111 I HA 0.701 4.871 4.170 0.000 0.000 0.308 111 I C 0.368 176.372 176.117 -0.189 0.000 1.016 111 I CA -0.847 60.371 61.300 -0.137 0.000 1.098 111 I CB 1.405 39.321 38.000 -0.140 0.000 1.279 111 I HN -0.143 nan 8.210 nan 0.000 0.454 112 G N 1.779 110.437 108.800 -0.236 0.000 2.476 112 G HA2 0.448 4.408 3.960 0.000 0.000 0.269 112 G HA3 0.448 4.408 3.960 0.000 0.000 0.269 112 G C 0.763 175.388 174.900 -0.458 0.000 1.195 112 G CA -0.199 44.717 45.100 -0.307 0.000 0.843 112 G HN 1.032 nan 8.290 nan 0.000 0.545 113 A N 0.743 123.243 122.820 -0.533 0.000 1.883 113 A HA -0.063 4.257 4.320 0.000 0.000 0.217 113 A C 2.161 178.896 177.584 -1.414 0.000 1.186 113 A CA 1.842 53.356 52.037 -0.873 0.000 0.624 113 A CB -0.293 18.263 19.000 -0.739 0.000 0.822 113 A HN 0.591 nan 8.150 nan 0.000 0.444 114 E N -0.447 119.103 120.200 -1.083 0.000 2.106 114 E HA -0.158 4.192 4.350 0.000 0.000 0.192 114 E C 1.966 177.726 176.600 -1.400 0.000 0.984 114 E CA 1.076 56.802 56.400 -1.123 0.000 0.806 114 E CB -0.598 28.664 29.700 -0.730 0.000 0.750 114 E HN 0.527 nan 8.360 nan 0.000 0.458 115 L N 1.247 121.786 121.223 -1.141 0.000 2.046 115 L HA -0.090 4.250 4.340 0.000 0.000 0.208 115 L C 2.252 178.811 176.870 -0.518 0.000 1.077 115 L CA 2.045 56.344 54.840 -0.900 0.000 0.747 115 L CB -0.839 40.934 42.059 -0.477 0.000 0.896 115 L HN 0.051 nan 8.230 nan 0.000 0.432 116 A N -0.588 121.932 122.820 -0.500 0.000 1.917 116 A HA -0.236 4.084 4.320 0.000 0.000 0.219 116 A C 2.089 179.577 177.584 -0.161 0.000 1.182 116 A CA 2.105 53.960 52.037 -0.303 0.000 0.633 116 A CB -1.073 17.729 19.000 -0.329 0.000 0.819 116 A HN 0.480 nan 8.150 nan 0.000 0.448 117 F N -1.063 118.630 119.950 -0.429 0.000 2.134 117 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 117 F C 2.202 177.932 175.800 -0.115 0.000 1.097 117 F CA -0.014 57.676 58.000 -0.517 0.000 1.264 117 F CB -1.400 36.981 39.000 -1.031 0.000 1.001 117 F HN 0.397 nan 8.300 nan 0.000 0.479 118 W N 0.485 121.808 121.300 0.037 0.000 2.363 118 W HA -0.080 4.580 4.660 0.000 0.000 0.296 118 W C 2.501 179.053 176.519 0.056 0.000 1.212 118 W CA 0.373 57.750 57.345 0.053 0.000 1.260 118 W CB -1.620 27.858 29.460 0.030 0.000 1.131 118 W HN 0.086 nan 8.180 nan 0.000 0.530 119 I N -0.361 120.345 120.570 0.227 0.000 2.179 119 I HA -0.280 3.890 4.170 0.000 0.000 0.242 119 I C 2.269 178.465 176.117 0.131 0.000 1.088 119 I CA 1.077 62.459 61.300 0.136 0.000 1.357 119 I CB -1.002 37.018 38.000 0.033 0.000 1.051 119 I HN -0.285 nan 8.210 nan 0.000 0.409 120 V N 0.848 120.836 119.914 0.122 0.000 2.295 120 V HA -0.309 3.811 4.120 0.000 0.000 0.246 120 V C 2.096 178.305 176.094 0.191 0.000 1.049 120 V CA 2.078 64.459 62.300 0.136 0.000 1.024 120 V CB -0.664 31.260 31.823 0.168 0.000 0.648 120 V HN 0.399 nan 8.190 nan 0.000 0.447 121 D N -0.181 120.362 120.400 0.239 0.000 2.117 121 D HA -0.138 4.502 4.640 0.000 0.000 0.197 121 D C 2.299 178.681 176.300 0.137 0.000 0.987 121 D CA 1.882 56.009 54.000 0.211 0.000 0.829 121 D CB -0.453 40.502 40.800 0.257 0.000 0.961 121 D HN 0.404 nan 8.370 nan 0.000 0.460 122 T N 0.343 114.984 114.554 0.144 0.000 2.708 122 T HA -0.142 4.208 4.350 0.000 0.000 0.266 122 T C 1.742 176.474 174.700 0.055 0.000 1.037 122 T CA 0.601 62.755 62.100 0.090 0.000 1.146 122 T CB -0.492 68.438 68.868 0.102 0.000 0.865 122 T HN 0.094 nan 8.240 nan 0.000 0.435 123 F N 1.509 121.410 119.950 -0.083 0.000 2.126 123 F HA -0.014 4.513 4.527 -0.000 0.000 0.299 123 F C 1.857 177.461 175.800 -0.327 0.000 1.096 123 F CA 1.238 59.126 58.000 -0.188 0.000 1.255 123 F CB -0.270 38.610 39.000 -0.200 0.000 0.997 123 F HN 0.056 nan 8.300 nan 0.000 0.479 124 L N -0.598 120.562 121.223 -0.104 0.000 2.492 124 L HA -0.035 4.305 4.340 0.000 0.000 0.223 124 L C 1.846 178.653 176.870 -0.105 0.000 1.132 124 L CA 1.058 55.763 54.840 -0.224 0.000 0.850 124 L CB -0.559 41.478 42.059 -0.036 0.000 0.966 124 L HN 0.267 nan 8.230 nan 0.000 0.454 125 S N -3.191 112.472 115.700 -0.061 0.000 2.578 125 S HA 0.124 4.594 4.470 0.000 0.000 0.231 125 S C 0.616 175.201 174.600 -0.025 0.000 0.994 125 S CA -0.490 57.701 58.200 -0.014 0.000 0.956 125 S CB 0.196 63.406 63.200 0.017 0.000 0.870 125 S HN 0.077 nan 8.310 nan 0.000 0.494 126 T N 5.669 120.178 114.554 -0.075 0.000 2.767 126 T HA 0.542 4.893 4.350 0.000 0.000 0.284 126 T C -2.743 171.938 174.700 -0.031 0.000 0.973 126 T CA -1.304 60.761 62.100 -0.058 0.000 0.996 126 T CB 1.617 70.430 68.868 -0.092 0.000 0.927 126 T HN 0.236 nan 8.240 nan 0.000 0.456 127 P HA 0.309 nan 4.420 nan 0.000 0.276 127 P C -0.568 176.809 177.300 0.128 0.000 1.244 127 P CA -0.775 62.369 63.100 0.074 0.000 0.801 127 P CB 0.573 32.308 31.700 0.058 0.000 1.006 128 F N 1.906 121.855 119.950 -0.003 0.000 2.495 128 F HA 0.089 4.617 4.527 0.001 0.000 0.365 128 F C 1.068 176.888 175.800 0.035 0.000 1.090 128 F CA -0.126 57.878 58.000 0.007 0.000 1.235 128 F CB 0.078 39.088 39.000 0.017 0.000 1.119 128 F HN 0.202 nan 8.300 nan 0.000 0.562 129 D N 3.789 123.975 120.400 -0.358 0.000 2.277 129 D HA 0.121 4.761 4.640 0.000 0.000 0.208 129 D C 1.737 177.680 176.300 -0.594 0.000 0.962 129 D CA 1.272 55.073 54.000 -0.332 0.000 0.865 129 D CB -0.306 40.451 40.800 -0.071 0.000 0.939 129 D HN 0.867 nan 8.370 nan 0.000 0.510 130 G N 0.477 108.387 108.800 -1.482 0.000 2.561 130 G HA2 -0.138 3.822 3.960 0.000 0.000 0.289 130 G HA3 -0.138 3.822 3.960 0.000 0.000 0.289 130 G C 0.908 175.600 174.900 -0.346 0.000 1.169 130 G CA 0.483 45.031 45.100 -0.920 0.000 0.980 130 G HN 0.965 nan 8.290 nan 0.000 0.550 131 G N -0.886 107.794 108.800 -0.199 0.000 2.596 131 G HA2 -0.179 3.781 3.960 0.000 0.000 0.295 131 G HA3 -0.179 3.781 3.960 0.000 0.000 0.295 131 G C 0.990 175.790 174.900 -0.167 0.000 1.240 131 G CA 1.406 46.409 45.100 -0.161 0.000 0.985 131 G HN 1.498 nan 8.290 nan 0.000 0.555 132 R N 0.863 121.191 120.500 -0.286 0.000 2.316 132 R HA 0.031 4.371 4.340 0.000 0.000 0.202 132 R C 2.012 178.155 176.300 -0.262 0.000 1.029 132 R CA 1.352 57.291 56.100 -0.268 0.000 1.018 132 R CB -0.645 29.481 30.300 -0.289 0.000 0.888 132 R HN 0.742 nan 8.270 nan 0.000 0.471 133 H N -0.135 118.922 119.070 -0.022 0.000 2.462 133 H HA -0.042 4.514 4.556 0.000 0.000 0.292 133 H C 1.795 177.241 175.328 0.197 0.000 1.049 133 H CA 0.936 57.036 56.048 0.087 0.000 1.334 133 H CB 0.258 30.125 29.762 0.174 0.000 1.404 133 H HN 0.161 nan 8.280 nan 0.000 0.544 134 E N 1.961 122.331 120.200 0.282 0.000 2.077 134 E HA -0.163 4.187 4.350 0.000 0.000 0.193 134 E C 2.421 179.115 176.600 0.155 0.000 0.989 134 E CA 1.027 57.603 56.400 0.293 0.000 0.800 134 E CB -0.079 29.749 29.700 0.213 0.000 0.746 134 E HN 0.298 nan 8.360 nan 0.000 0.452 135 R N -0.039 120.515 120.500 0.089 0.000 2.103 135 R HA -0.153 4.187 4.340 0.000 0.000 0.242 135 R C 2.354 178.691 176.300 0.061 0.000 1.142 135 R CA 1.852 57.985 56.100 0.055 0.000 0.960 135 R CB -0.103 30.211 30.300 0.023 0.000 0.858 135 R HN 0.118 nan 8.270 nan 0.000 0.439 136 R N -0.134 120.414 120.500 0.080 0.000 2.075 136 R HA -0.049 4.292 4.340 0.000 0.000 0.232 136 R C 2.360 178.706 176.300 0.077 0.000 1.126 136 R CA 1.603 57.750 56.100 0.078 0.000 0.963 136 R CB -0.310 30.051 30.300 0.102 0.000 0.858 136 R HN 0.260 nan 8.270 nan 0.000 0.435 137 I N 0.541 121.169 120.570 0.097 0.000 2.286 137 I HA -0.257 3.913 4.170 0.000 0.000 0.248 137 I C 2.367 178.506 176.117 0.037 0.000 1.115 137 I CA 1.317 62.650 61.300 0.053 0.000 1.392 137 I CB -0.123 37.892 38.000 0.025 0.000 1.065 137 I HN 0.112 nan 8.210 nan 0.000 0.418 138 R N 0.647 121.176 120.500 0.048 0.000 2.081 138 R HA -0.149 4.191 4.340 0.000 0.000 0.235 138 R C 2.245 178.562 176.300 0.029 0.000 1.131 138 R CA 1.185 57.306 56.100 0.036 0.000 0.960 138 R CB -0.273 30.051 30.300 0.040 0.000 0.856 138 R HN 0.315 nan 8.270 nan 0.000 0.436 139 K N 0.615 121.034 120.400 0.032 0.000 2.152 139 K HA -0.113 4.207 4.320 0.000 0.000 0.206 139 K C 2.024 178.638 176.600 0.023 0.000 1.048 139 K CA 1.144 57.447 56.287 0.026 0.000 0.933 139 K CB -0.158 32.359 32.500 0.027 0.000 0.721 139 K HN 0.178 nan 8.250 nan 0.000 0.447 140 I N 1.399 121.985 120.570 0.027 0.000 2.248 140 I HA -0.290 3.880 4.170 0.000 0.000 0.248 140 I C 1.242 177.369 176.117 0.017 0.000 1.107 140 I CA 1.271 62.585 61.300 0.023 0.000 1.373 140 I CB -0.141 37.873 38.000 0.025 0.000 1.055 140 I HN 0.124 nan 8.210 nan 0.000 0.418 141 D N 0.458 120.868 120.400 0.018 0.000 2.339 141 D HA 0.014 4.654 4.640 0.000 0.000 0.217 141 D C 0.314 176.622 176.300 0.013 0.000 1.050 141 D CA 0.358 54.367 54.000 0.015 0.000 0.856 141 D CB 0.042 40.852 40.800 0.017 0.000 0.922 141 D HN 0.407 nan 8.370 nan 0.000 0.518 142 E N 1.406 121.614 120.200 0.013 0.000 1.892 142 E HA 0.136 4.486 4.350 0.000 0.000 0.271 142 E C 0.492 177.096 176.600 0.007 0.000 1.146 142 E CA -0.318 56.088 56.400 0.011 0.000 1.096 142 E CB 0.785 30.492 29.700 0.012 0.000 1.155 142 E HN 0.046 nan 8.360 nan 0.000 0.458 143 V N 0.000 119.917 119.914 0.004 0.000 2.409 143 V HA 0.000 4.120 4.120 0.000 0.000 0.244 143 V CA 0.000 62.300 62.300 0.000 0.000 1.235 143 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 143 V HN 0.000 nan 8.190 nan 0.000 0.556