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 2qkl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEDENILRNA VNLQVLKFHY PEIESIIDIA SHVAVYQFXX XXXXWLKTSI DATA SEQUENCE EGTFFLVKDQ RARVGYVILN RNSPENLYLF INHPSNVHLV DRYLIHRTEN DATA SEQUENCE QHVVGLWMFD PNDMSRIFNI VKESLLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 E N -0.098 120.108 120.200 0.009 0.000 2.474 2 E HA 0.092 4.442 4.350 -0.000 0.000 0.195 2 E C 0.592 177.199 176.600 0.012 0.000 1.039 2 E CA 0.382 56.789 56.400 0.011 0.000 0.881 2 E CB 0.427 30.134 29.700 0.012 0.000 0.970 2 E HN 0.427 nan 8.360 nan 0.000 0.486 3 D N 1.518 121.924 120.400 0.010 0.000 2.097 3 D HA -0.154 4.485 4.640 -0.000 0.000 0.195 3 D C 1.638 177.945 176.300 0.012 0.000 0.989 3 D CA 1.109 55.115 54.000 0.010 0.000 0.827 3 D CB 0.043 40.848 40.800 0.008 0.000 0.966 3 D HN 0.295 nan 8.370 nan 0.000 0.456 4 E N 0.091 120.298 120.200 0.011 0.000 2.150 4 E HA -0.114 4.235 4.350 -0.000 0.000 0.193 4 E C 1.755 178.365 176.600 0.017 0.000 0.985 4 E CA 0.517 56.925 56.400 0.013 0.000 0.814 4 E CB 0.009 29.715 29.700 0.011 0.000 0.752 4 E HN 0.246 nan 8.360 nan 0.000 0.466 5 N N 0.897 119.608 118.700 0.018 0.000 2.142 5 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 5 N C 1.946 177.472 175.510 0.027 0.000 1.023 5 N CA 0.881 53.945 53.050 0.023 0.000 0.852 5 N CB -0.151 38.349 38.487 0.022 0.000 0.998 5 N HN 0.178 nan 8.380 nan 0.000 0.424 6 I N 0.870 121.453 120.570 0.022 0.000 2.208 6 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 6 I C 2.094 178.225 176.117 0.022 0.000 1.097 6 I CA 0.748 62.061 61.300 0.022 0.000 1.363 6 I CB -0.121 37.889 38.000 0.017 0.000 1.051 6 I HN 0.099 nan 8.210 nan 0.000 0.413 7 L N 0.490 121.724 121.223 0.019 0.000 2.056 7 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 7 L C 2.658 179.542 176.870 0.023 0.000 1.078 7 L CA 1.647 56.497 54.840 0.017 0.000 0.749 7 L CB -1.194 40.873 42.059 0.012 0.000 0.901 7 L HN 0.322 nan 8.230 nan 0.000 0.433 8 R N 0.400 120.918 120.500 0.029 0.000 2.083 8 R HA -0.247 4.093 4.340 -0.000 0.000 0.237 8 R C 2.013 178.347 176.300 0.058 0.000 1.137 8 R CA 2.210 58.336 56.100 0.043 0.000 0.951 8 R CB -0.233 30.093 30.300 0.044 0.000 0.851 8 R HN 0.343 nan 8.270 nan 0.000 0.434 9 N N -0.148 118.585 118.700 0.056 0.000 2.149 9 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 9 N C 1.588 177.127 175.510 0.048 0.000 1.019 9 N CA 1.783 54.872 53.050 0.065 0.000 0.857 9 N CB -0.138 38.383 38.487 0.056 0.000 0.997 9 N HN 0.373 nan 8.380 nan 0.000 0.426 10 A N -0.254 122.585 122.820 0.032 0.000 1.898 10 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 10 A C 2.360 179.950 177.584 0.011 0.000 1.181 10 A CA 1.406 53.454 52.037 0.019 0.000 0.620 10 A CB -0.768 18.240 19.000 0.014 0.000 0.819 10 A HN 0.183 nan 8.150 nan 0.000 0.442 11 V N 0.721 120.644 119.914 0.014 0.000 2.270 11 V HA -0.306 3.814 4.120 -0.000 0.000 0.245 11 V C 2.186 178.282 176.094 0.004 0.000 1.043 11 V CA 2.280 64.582 62.300 0.003 0.000 1.014 11 V CB -1.272 30.555 31.823 0.007 0.000 0.645 11 V HN 0.650 nan 8.190 nan 0.000 0.447 12 N N 0.088 118.810 118.700 0.037 0.000 2.037 12 N HA -0.256 4.483 4.740 -0.000 0.000 0.196 12 N C 1.761 177.231 175.510 -0.067 0.000 1.034 12 N CA 1.652 54.721 53.050 0.031 0.000 0.861 12 N CB -0.281 38.312 38.487 0.177 0.000 1.039 12 N HN 0.343 nan 8.380 nan 0.000 0.427 13 L N 1.447 122.655 121.223 -0.024 0.000 2.093 13 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 13 L C 2.326 179.177 176.870 -0.031 0.000 1.085 13 L CA 1.572 56.389 54.840 -0.037 0.000 0.755 13 L CB -0.643 41.414 42.059 -0.002 0.000 0.904 13 L HN 0.219 nan 8.230 nan 0.000 0.435 14 Q N -1.052 118.736 119.800 -0.019 0.000 2.084 14 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 14 Q C 2.052 178.047 176.000 -0.008 0.000 0.978 14 Q CA 2.325 58.121 55.803 -0.012 0.000 0.844 14 Q CB -0.045 28.680 28.738 -0.022 0.000 0.898 14 Q HN 0.473 nan 8.270 nan 0.000 0.426 15 V N 1.023 120.916 119.914 -0.035 0.000 2.358 15 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 15 V C 2.347 178.498 176.094 0.095 0.000 1.047 15 V CA 1.484 63.778 62.300 -0.010 0.000 1.035 15 V CB -0.539 31.268 31.823 -0.026 0.000 0.658 15 V HN 0.392 nan 8.190 nan 0.000 0.452 16 L N -0.422 120.785 121.223 -0.027 0.000 2.012 16 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 16 L C 2.588 179.496 176.870 0.064 0.000 1.073 16 L CA 1.824 56.651 54.840 -0.021 0.000 0.748 16 L CB -0.636 41.302 42.059 -0.201 0.000 0.891 16 L HN 0.277 nan 8.230 nan 0.000 0.431 17 K N -0.776 119.643 120.400 0.032 0.000 2.211 17 K HA -0.173 4.146 4.320 -0.000 0.000 0.203 17 K C 2.023 178.626 176.600 0.006 0.000 1.050 17 K CA 1.114 57.420 56.287 0.032 0.000 0.945 17 K CB -0.180 32.336 32.500 0.026 0.000 0.732 17 K HN 0.114 nan 8.250 nan 0.000 0.451 18 F N 1.669 121.520 119.950 -0.165 0.000 2.134 18 F HA -0.248 4.279 4.527 -0.000 0.000 0.299 18 F C 2.182 177.742 175.800 -0.400 0.000 1.097 18 F CA 1.680 59.511 58.000 -0.282 0.000 1.264 18 F CB -0.026 38.758 39.000 -0.359 0.000 1.001 18 F HN 0.128 nan 8.300 nan 0.000 0.479 19 H N -2.090 116.816 119.070 -0.273 0.000 2.384 19 H HA 0.034 4.590 4.556 -0.001 0.000 0.300 19 H C -0.226 174.597 175.328 -0.841 0.000 1.057 19 H CA 1.216 56.870 56.048 -0.657 0.000 1.370 19 H CB -0.325 28.982 29.762 -0.757 0.000 1.417 19 H HN 0.227 nan 8.280 nan 0.000 0.527 20 Y N -0.139 120.151 120.300 -0.017 0.000 2.594 20 Y HA 0.268 4.818 4.550 -0.001 0.000 0.338 20 Y C -1.958 173.924 175.900 -0.029 0.000 1.019 20 Y CA -2.265 55.816 58.100 -0.032 0.000 1.306 20 Y CB 1.489 39.876 38.460 -0.122 0.000 1.094 20 Y HN -0.028 nan 8.280 nan 0.000 0.534 21 P HA -0.127 nan 4.420 nan 0.000 0.222 21 P C 0.825 178.169 177.300 0.073 0.000 1.147 21 P CA 1.304 64.430 63.100 0.042 0.000 0.790 21 P CB 0.466 32.170 31.700 0.006 0.000 0.780 22 E N -1.005 119.268 120.200 0.123 0.000 2.435 22 E HA 0.056 4.406 4.350 -0.000 0.000 0.195 22 E C 0.647 177.321 176.600 0.123 0.000 1.029 22 E CA -0.067 56.408 56.400 0.125 0.000 0.865 22 E CB -0.421 29.375 29.700 0.160 0.000 0.833 22 E HN 0.264 nan 8.360 nan 0.000 0.510 23 I N 1.440 122.075 120.570 0.109 0.000 2.683 23 I HA -0.109 4.061 4.170 -0.000 0.000 0.286 23 I C 1.530 177.675 176.117 0.046 0.000 1.175 23 I CA 0.741 62.076 61.300 0.057 0.000 1.429 23 I CB 0.760 38.743 38.000 -0.028 0.000 1.371 23 I HN 0.162 nan 8.210 nan 0.000 0.569 24 E N 3.959 124.187 120.200 0.047 0.000 2.290 24 E HA 0.038 4.387 4.350 -0.000 0.000 0.199 24 E C 0.039 176.658 176.600 0.031 0.000 0.912 24 E CA 0.220 56.645 56.400 0.041 0.000 0.924 24 E CB 0.630 30.359 29.700 0.048 0.000 0.901 24 E HN 0.745 nan 8.360 nan 0.000 0.487 25 S N -0.537 115.182 115.700 0.032 0.000 2.565 25 S HA 0.445 4.915 4.470 -0.000 0.000 0.269 25 S C -0.867 173.755 174.600 0.037 0.000 1.153 25 S CA -0.982 57.238 58.200 0.033 0.000 0.835 25 S CB 0.991 64.214 63.200 0.037 0.000 1.122 25 S HN 0.136 nan 8.310 nan 0.000 0.462 26 I N 2.380 122.980 120.570 0.050 0.000 2.331 26 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 26 I C 0.768 176.931 176.117 0.076 0.000 0.998 26 I CA -0.808 60.539 61.300 0.078 0.000 1.267 26 I CB 1.117 39.191 38.000 0.123 0.000 1.386 26 I HN 0.700 nan 8.210 nan 0.000 0.476 27 I N 3.436 124.053 120.570 0.078 0.000 2.385 27 I HA 0.052 4.222 4.170 -0.000 0.000 0.244 27 I C 0.777 176.941 176.117 0.079 0.000 1.089 27 I CA 1.104 62.447 61.300 0.071 0.000 1.410 27 I CB 0.107 38.149 38.000 0.070 0.000 1.117 27 I HN 0.656 nan 8.210 nan 0.000 0.429 28 D N -1.046 119.413 120.400 0.098 0.000 2.851 28 D HA 0.512 5.152 4.640 -0.000 0.000 0.339 28 D C -1.471 174.896 176.300 0.113 0.000 1.347 28 D CA -0.424 53.635 54.000 0.099 0.000 0.888 28 D CB 2.561 43.417 40.800 0.092 0.000 1.431 28 D HN -0.184 nan 8.370 nan 0.000 0.509 29 I N 0.608 121.230 120.570 0.087 0.000 2.752 29 I HA 0.544 4.714 4.170 -0.000 0.000 0.295 29 I C -0.943 175.208 176.117 0.058 0.000 1.219 29 I CA -0.694 60.618 61.300 0.019 0.000 1.030 29 I CB 2.164 40.107 38.000 -0.095 0.000 1.259 29 I HN 0.412 nan 8.210 nan 0.000 0.423 30 A N 3.321 126.202 122.820 0.103 0.000 2.330 30 A HA 0.564 4.883 4.320 -0.000 0.000 0.313 30 A C 0.570 178.160 177.584 0.010 0.000 1.124 30 A CA -0.395 51.655 52.037 0.022 0.000 0.774 30 A CB 1.472 20.414 19.000 -0.098 0.000 1.198 30 A HN 0.722 nan 8.150 nan 0.000 0.465 31 S N 0.512 116.216 115.700 0.008 0.000 2.374 31 S HA -0.133 4.336 4.470 -0.000 0.000 0.227 31 S C 0.673 175.337 174.600 0.106 0.000 1.037 31 S CA 1.782 59.992 58.200 0.017 0.000 1.024 31 S CB -0.265 62.951 63.200 0.026 0.000 0.861 31 S HN 0.817 nan 8.310 nan 0.000 0.456 32 H N -0.716 118.385 119.070 0.052 0.000 3.181 32 H HA 0.520 5.076 4.556 -0.001 0.000 0.331 32 H C -1.918 173.626 175.328 0.359 0.000 0.988 32 H CA -0.549 55.566 56.048 0.112 0.000 1.449 32 H CB 0.987 30.720 29.762 -0.049 0.000 1.749 32 H HN -0.020 nan 8.280 nan 0.000 0.501 33 V N 3.261 123.444 119.914 0.449 0.000 2.760 33 V HA 0.668 4.788 4.120 -0.000 0.000 0.309 33 V C -0.403 175.963 176.094 0.452 0.000 1.077 33 V CA -0.642 61.875 62.300 0.362 0.000 0.910 33 V CB 1.623 33.550 31.823 0.173 0.000 1.008 33 V HN 0.837 nan 8.190 nan 0.000 0.424 34 A N 3.535 126.632 122.820 0.462 0.000 2.340 34 A HA 0.913 5.233 4.320 -0.000 0.000 0.331 34 A C -0.826 176.995 177.584 0.395 0.000 1.140 34 A CA -0.606 51.679 52.037 0.413 0.000 0.801 34 A CB 1.686 20.935 19.000 0.415 0.000 1.234 34 A HN 0.698 nan 8.150 nan 0.000 0.469 35 V N 1.880 121.962 119.914 0.281 0.000 2.427 35 V HA 0.457 4.577 4.120 -0.000 0.000 0.286 35 V C -0.901 175.307 176.094 0.190 0.000 1.034 35 V CA -0.187 62.294 62.300 0.303 0.000 0.893 35 V CB 0.690 32.676 31.823 0.273 0.000 0.982 35 V HN 0.799 nan 8.190 nan 0.000 0.452 36 Y N 1.973 122.411 120.300 0.230 0.000 2.598 36 Y HA 0.469 5.019 4.550 -0.000 0.000 0.340 36 Y C 0.936 177.062 175.900 0.376 0.000 1.038 36 Y CA -0.598 57.663 58.100 0.268 0.000 1.100 36 Y CB 2.283 40.868 38.460 0.208 0.000 1.281 36 Y HN 0.551 nan 8.280 nan 0.000 0.488 37 Q N 0.070 120.206 119.800 0.560 0.000 2.546 37 Q HA 0.236 4.576 4.340 -0.000 0.000 0.203 37 Q C -0.769 175.282 176.000 0.085 0.000 0.740 37 Q CA 0.082 56.118 55.803 0.388 0.000 0.879 37 Q CB 0.937 29.834 28.738 0.265 0.000 1.265 37 Q HN 0.538 nan 8.270 nan 0.000 0.585 46 L N 3.246 124.752 121.223 0.471 0.000 2.322 46 L HA 0.502 4.841 4.340 -0.000 0.000 0.281 46 L C 0.399 177.362 176.870 0.154 0.000 1.014 46 L CA -1.047 53.971 54.840 0.297 0.000 0.815 46 L CB 1.596 43.753 42.059 0.164 0.000 1.247 46 L HN 0.219 nan 8.230 nan 0.000 0.421 47 K N 2.042 122.371 120.400 -0.118 0.000 2.412 47 K HA 0.186 4.506 4.320 -0.000 0.000 0.281 47 K C 0.199 176.658 176.600 -0.235 0.000 1.027 47 K CA -0.238 55.701 56.287 -0.580 0.000 0.989 47 K CB 0.768 32.944 32.500 -0.541 0.000 0.935 47 K HN 0.743 nan 8.250 nan 0.000 0.475 48 T N -0.082 114.353 114.554 -0.198 0.000 2.810 48 T HA 0.053 4.403 4.350 -0.000 0.000 0.277 48 T C 1.298 175.976 174.700 -0.036 0.000 0.973 48 T CA -0.122 61.948 62.100 -0.051 0.000 0.949 48 T CB 1.237 70.121 68.868 0.026 0.000 1.075 48 T HN 0.567 nan 8.240 nan 0.000 0.537 49 S N -0.492 115.214 115.700 0.010 0.000 2.555 49 S HA 0.127 4.597 4.470 -0.000 0.000 0.230 49 S C 0.686 175.320 174.600 0.057 0.000 0.978 49 S CA -0.232 57.985 58.200 0.027 0.000 0.934 49 S CB -0.842 62.377 63.200 0.033 0.000 0.766 49 S HN 0.638 nan 8.310 nan 0.000 0.533 50 I N 1.910 122.525 120.570 0.076 0.000 2.312 50 I HA 0.443 4.613 4.170 -0.000 0.000 0.291 50 I C 0.062 176.277 176.117 0.164 0.000 1.031 50 I CA -0.096 61.278 61.300 0.123 0.000 1.293 50 I CB 0.903 38.991 38.000 0.147 0.000 1.403 50 I HN 0.276 nan 8.210 nan 0.000 0.484 51 E N 4.604 124.915 120.200 0.185 0.000 2.321 51 E HA 0.655 5.005 4.350 -0.000 0.000 0.281 51 E C -0.822 175.927 176.600 0.248 0.000 0.910 51 E CA -0.473 56.079 56.400 0.254 0.000 0.770 51 E CB 2.395 32.245 29.700 0.250 0.000 1.225 51 E HN 0.805 nan 8.360 nan 0.000 0.417 52 G N 1.451 110.439 108.800 0.313 0.000 2.360 52 G HA2 0.108 4.068 3.960 -0.000 0.000 0.276 52 G HA3 0.108 4.068 3.960 -0.000 0.000 0.276 52 G C -0.996 174.051 174.900 0.244 0.000 1.256 52 G CA -0.595 44.644 45.100 0.233 0.000 0.890 52 G HN 0.362 nan 8.290 nan 0.000 0.486 53 T N 0.927 115.569 114.554 0.148 0.000 2.901 53 T HA 0.446 4.796 4.350 -0.000 0.000 0.301 53 T C -0.742 173.972 174.700 0.023 0.000 1.012 53 T CA 0.371 62.475 62.100 0.007 0.000 1.135 53 T CB 0.729 69.490 68.868 -0.178 0.000 0.936 53 T HN 0.550 nan 8.240 nan 0.000 0.539 54 F N 4.225 124.040 119.950 -0.225 0.000 2.411 54 F HA 0.586 5.112 4.527 -0.000 0.000 0.352 54 F C -1.356 174.267 175.800 -0.294 0.000 1.123 54 F CA -1.390 56.555 58.000 -0.091 0.000 1.044 54 F CB 0.379 39.360 39.000 -0.032 0.000 1.135 54 F HN 0.440 nan 8.300 nan 0.000 0.461 55 F N 7.503 127.292 119.950 -0.268 0.000 2.402 55 F HA 0.394 4.920 4.527 -0.000 0.000 0.355 55 F C -0.573 174.966 175.800 -0.436 0.000 1.123 55 F CA -1.051 56.812 58.000 -0.228 0.000 1.021 55 F CB 1.321 40.246 39.000 -0.125 0.000 1.160 55 F HN 0.307 nan 8.300 nan 0.000 0.451 56 L N 6.116 127.248 121.223 -0.151 0.000 2.313 56 L HA 0.597 4.936 4.340 -0.000 0.000 0.282 56 L C -0.329 176.560 176.870 0.032 0.000 1.092 56 L CA -0.246 54.556 54.840 -0.063 0.000 0.831 56 L CB 0.554 42.671 42.059 0.096 0.000 1.159 56 L HN 0.468 nan 8.230 nan 0.000 0.442 57 V N 1.990 121.919 119.914 0.025 0.000 2.914 57 V HA 0.656 4.775 4.120 -0.000 0.000 0.314 57 V C -0.539 175.597 176.094 0.069 0.000 1.084 57 V CA -1.068 61.248 62.300 0.027 0.000 0.963 57 V CB 1.902 33.688 31.823 -0.062 0.000 1.025 57 V HN 0.678 nan 8.190 nan 0.000 0.432 58 K N 2.109 122.551 120.400 0.070 0.000 2.164 58 K HA 0.520 4.840 4.320 -0.000 0.000 0.258 58 K C -0.970 175.693 176.600 0.105 0.000 0.951 58 K CA -0.593 55.749 56.287 0.093 0.000 0.844 58 K CB 1.751 34.292 32.500 0.069 0.000 1.099 58 K HN 1.060 nan 8.250 nan 0.000 0.435 59 D N 0.733 121.222 120.400 0.149 0.000 2.549 59 D HA 0.018 4.657 4.640 -0.000 0.000 0.270 59 D C 0.861 177.222 176.300 0.102 0.000 1.181 59 D CA -0.327 53.768 54.000 0.158 0.000 1.070 59 D CB 0.627 41.594 40.800 0.277 0.000 1.154 59 D HN 0.245 nan 8.370 nan 0.000 0.602 60 Q N -1.029 118.826 119.800 0.093 0.000 2.096 60 Q HA -0.058 4.281 4.340 -0.000 0.000 0.204 60 Q C 1.409 177.432 176.000 0.039 0.000 0.982 60 Q CA 1.654 57.492 55.803 0.059 0.000 0.850 60 Q CB 0.086 28.858 28.738 0.056 0.000 0.901 60 Q HN 0.281 nan 8.270 nan 0.000 0.422 61 R N -1.015 119.505 120.500 0.033 0.000 2.356 61 R HA 0.323 4.662 4.340 -0.000 0.000 0.234 61 R C 0.427 176.728 176.300 0.002 0.000 0.929 61 R CA 0.478 56.580 56.100 0.003 0.000 1.084 61 R CB -0.170 30.112 30.300 -0.030 0.000 1.105 61 R HN 0.271 nan 8.270 nan 0.000 0.515 62 A N 0.872 123.709 122.820 0.028 0.000 3.021 62 A HA -0.252 4.068 4.320 -0.000 0.000 0.257 62 A C 0.174 177.778 177.584 0.034 0.000 1.277 62 A CA 0.842 52.897 52.037 0.030 0.000 1.012 62 A CB -1.473 17.535 19.000 0.014 0.000 1.147 62 A HN 0.376 nan 8.150 nan 0.000 0.861 63 R N -0.237 120.289 120.500 0.044 0.000 2.389 63 R HA 0.414 4.754 4.340 -0.000 0.000 0.295 63 R C -0.052 176.357 176.300 0.182 0.000 1.075 63 R CA -0.069 56.067 56.100 0.060 0.000 1.005 63 R CB 0.978 31.241 30.300 -0.062 0.000 0.987 63 R HN 0.215 nan 8.270 nan 0.000 0.452 64 V N 2.452 122.462 119.914 0.161 0.000 2.509 64 V HA 0.618 4.737 4.120 -0.000 0.000 0.284 64 V C 0.819 177.042 176.094 0.215 0.000 1.047 64 V CA -0.021 62.373 62.300 0.158 0.000 0.952 64 V CB 1.494 33.372 31.823 0.093 0.000 0.988 64 V HN 1.043 nan 8.190 nan 0.000 0.469 65 G N 3.340 112.232 108.800 0.153 0.000 2.619 65 G HA2 0.695 4.654 3.960 -0.000 0.000 0.305 65 G HA3 0.695 4.654 3.960 -0.000 0.000 0.305 65 G C -1.823 173.117 174.900 0.067 0.000 1.330 65 G CA -0.541 44.579 45.100 0.033 0.000 0.789 65 G HN 0.830 nan 8.290 nan 0.000 0.487 66 Y N -2.017 118.229 120.300 -0.090 0.000 2.534 66 Y HA 0.787 5.337 4.550 -0.000 0.000 0.345 66 Y C -1.044 174.749 175.900 -0.178 0.000 1.031 66 Y CA -1.568 56.365 58.100 -0.279 0.000 1.022 66 Y CB 1.767 39.849 38.460 -0.629 0.000 1.292 66 Y HN 0.423 nan 8.280 nan 0.000 0.459 67 V N 4.458 124.298 119.914 -0.124 0.000 2.495 67 V HA 0.454 4.574 4.120 -0.000 0.000 0.298 67 V C -0.316 175.891 176.094 0.188 0.000 1.031 67 V CA -0.827 61.420 62.300 -0.088 0.000 0.871 67 V CB 1.706 33.355 31.823 -0.290 0.000 0.988 67 V HN 0.743 nan 8.190 nan 0.000 0.432 68 I N 5.314 126.033 120.570 0.248 0.000 2.330 68 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 68 I C -0.292 175.979 176.117 0.256 0.000 1.001 68 I CA -0.388 61.105 61.300 0.321 0.000 1.193 68 I CB 1.398 39.610 38.000 0.354 0.000 1.345 68 I HN 0.349 nan 8.210 nan 0.000 0.461 69 L N 6.276 127.685 121.223 0.310 0.000 2.342 69 L HA 0.178 4.517 4.340 -0.000 0.000 0.285 69 L C 0.351 177.314 176.870 0.155 0.000 1.095 69 L CA -0.235 54.714 54.840 0.181 0.000 0.843 69 L CB 0.032 42.220 42.059 0.215 0.000 1.201 69 L HN 0.584 nan 8.230 nan 0.000 0.445 70 N N 3.148 121.913 118.700 0.108 0.000 2.483 70 N HA 0.042 4.782 4.740 -0.000 0.000 0.264 70 N C 0.947 176.505 175.510 0.081 0.000 1.197 70 N CA 0.297 53.411 53.050 0.107 0.000 0.927 70 N CB 0.867 39.409 38.487 0.092 0.000 1.065 70 N HN 0.404 nan 8.380 nan 0.000 0.461 71 R N 2.300 122.848 120.500 0.081 0.000 2.210 71 R HA 0.116 4.455 4.340 -0.000 0.000 0.203 71 R C 0.517 176.843 176.300 0.043 0.000 1.010 71 R CA 0.408 56.537 56.100 0.049 0.000 1.008 71 R CB 0.184 30.499 30.300 0.025 0.000 0.923 71 R HN 0.549 nan 8.270 nan 0.000 0.469 72 N N 0.246 118.979 118.700 0.056 0.000 2.395 72 N HA -0.038 4.702 4.740 -0.000 0.000 0.175 72 N C 0.559 176.093 175.510 0.041 0.000 1.029 72 N CA 0.828 53.906 53.050 0.046 0.000 0.897 72 N CB 0.496 39.015 38.487 0.053 0.000 0.991 72 N HN 0.133 nan 8.380 nan 0.000 0.441 73 S N -1.549 114.178 115.700 0.045 0.000 2.643 73 S HA 0.457 4.927 4.470 -0.000 0.000 0.270 73 S C -2.742 171.884 174.600 0.043 0.000 1.166 73 S CA -0.934 57.291 58.200 0.041 0.000 0.815 73 S CB 1.971 65.195 63.200 0.039 0.000 1.139 73 S HN -0.251 nan 8.310 nan 0.000 0.472 74 P HA 0.263 nan 4.420 nan 0.000 0.245 74 P C -0.305 177.015 177.300 0.034 0.000 1.212 74 P CA 0.349 63.474 63.100 0.042 0.000 0.774 74 P CB -0.173 31.559 31.700 0.054 0.000 0.999 75 E N 1.112 121.338 120.200 0.044 0.000 2.166 75 E HA 0.108 4.458 4.350 -0.000 0.000 0.279 75 E C 0.134 176.775 176.600 0.068 0.000 1.095 75 E CA 0.050 56.482 56.400 0.054 0.000 0.888 75 E CB -0.305 29.429 29.700 0.056 0.000 1.041 75 E HN 0.127 nan 8.360 nan 0.000 0.414 76 N N 2.364 121.111 118.700 0.077 0.000 2.476 76 N HA 0.382 5.121 4.740 -0.000 0.000 0.276 76 N C -1.002 174.597 175.510 0.149 0.000 1.204 76 N CA -0.696 52.420 53.050 0.110 0.000 0.974 76 N CB 0.945 39.493 38.487 0.101 0.000 1.204 76 N HN 0.234 nan 8.380 nan 0.000 0.543 77 L N 1.339 122.656 121.223 0.156 0.000 2.341 77 L HA 0.452 4.792 4.340 -0.000 0.000 0.278 77 L C -1.628 175.284 176.870 0.070 0.000 1.005 77 L CA -0.673 54.247 54.840 0.132 0.000 0.818 77 L CB 0.817 42.983 42.059 0.179 0.000 1.259 77 L HN 0.411 nan 8.230 nan 0.000 0.418 78 Y N 5.972 126.126 120.300 -0.244 0.000 2.331 78 Y HA 0.704 5.254 4.550 -0.001 0.000 0.326 78 Y C -1.843 173.711 175.900 -0.577 0.000 1.020 78 Y CA -1.600 56.173 58.100 -0.546 0.000 1.136 78 Y CB 1.161 39.093 38.460 -0.879 0.000 1.157 78 Y HN 0.566 nan 8.280 nan 0.000 0.444 79 L N 5.811 126.609 121.223 -0.708 0.000 2.371 79 L HA 0.551 4.891 4.340 -0.000 0.000 0.262 79 L C -1.177 175.209 176.870 -0.806 0.000 1.006 79 L CA -0.958 53.450 54.840 -0.720 0.000 0.818 79 L CB 2.416 44.230 42.059 -0.407 0.000 1.354 79 L HN 0.376 nan 8.230 nan 0.000 0.415 80 F N 1.727 121.517 119.950 -0.267 0.000 2.379 80 F HA 0.482 5.008 4.527 -0.001 0.000 0.332 80 F C 0.324 176.145 175.800 0.036 0.000 1.096 80 F CA -0.428 57.484 58.000 -0.146 0.000 1.105 80 F CB 1.103 40.005 39.000 -0.163 0.000 1.189 80 F HN 0.127 nan 8.300 nan 0.000 0.515 81 I N 2.783 123.471 120.570 0.197 0.000 2.306 81 I HA 0.236 4.406 4.170 -0.000 0.000 0.288 81 I C 0.234 176.404 176.117 0.087 0.000 1.036 81 I CA -0.123 61.255 61.300 0.131 0.000 1.221 81 I CB 0.819 38.830 38.000 0.018 0.000 1.385 81 I HN 0.673 nan 8.210 nan 0.000 0.472 82 N N 3.948 122.678 118.700 0.050 0.000 2.333 82 N HA 0.041 4.781 4.740 -0.000 0.000 0.178 82 N C -0.134 175.041 175.510 -0.558 0.000 1.018 82 N CA 0.693 53.593 53.050 -0.250 0.000 0.882 82 N CB 0.230 38.560 38.487 -0.261 0.000 0.984 82 N HN 0.530 nan 8.380 nan 0.000 0.434 83 H N -1.568 117.557 119.070 0.091 0.000 2.974 83 H HA 0.139 4.695 4.556 -0.001 0.000 0.366 83 H C -1.958 173.407 175.328 0.061 0.000 1.155 83 H CA -1.593 54.494 56.048 0.065 0.000 1.186 83 H CB 2.147 31.950 29.762 0.069 0.000 1.799 83 H HN -0.121 nan 8.280 nan 0.000 0.541 84 P HA -0.181 nan 4.420 nan 0.000 0.219 84 P C 1.392 178.729 177.300 0.062 0.000 1.146 84 P CA 1.537 64.658 63.100 0.034 0.000 0.808 84 P CB 0.174 31.862 31.700 -0.019 0.000 0.779 85 S N -0.827 114.954 115.700 0.134 0.000 2.500 85 S HA -0.103 4.366 4.470 -0.000 0.000 0.239 85 S C 1.690 176.480 174.600 0.317 0.000 0.989 85 S CA 0.765 59.080 58.200 0.191 0.000 0.951 85 S CB -1.271 62.019 63.200 0.151 0.000 0.759 85 S HN 0.018 nan 8.310 nan 0.000 0.523 86 N N 0.960 119.830 118.700 0.283 0.000 2.520 86 N HA 0.102 4.841 4.740 -0.000 0.000 0.185 86 N C -0.331 175.399 175.510 0.367 0.000 1.068 86 N CA 0.378 53.620 53.050 0.319 0.000 0.911 86 N CB 0.009 38.715 38.487 0.366 0.000 0.961 86 N HN 0.332 nan 8.380 nan 0.000 0.446 87 V N 0.969 121.101 119.914 0.363 0.000 2.487 87 V HA 0.275 4.394 4.120 -0.000 0.000 0.298 87 V C -0.949 175.475 176.094 0.550 0.000 1.028 87 V CA -0.686 61.827 62.300 0.354 0.000 0.860 87 V CB 1.637 33.540 31.823 0.133 0.000 0.991 87 V HN 0.142 nan 8.190 nan 0.000 0.427 88 H N 3.436 122.663 119.070 0.261 0.000 2.821 88 H HA 0.616 5.172 4.556 -0.000 0.000 0.373 88 H C -0.696 174.726 175.328 0.157 0.000 1.165 88 H CA -0.788 55.419 56.048 0.264 0.000 1.154 88 H CB 1.935 31.793 29.762 0.159 0.000 1.765 88 H HN 0.461 nan 8.280 nan 0.000 0.549 89 L N 2.709 123.989 121.223 0.095 0.000 2.255 89 L HA 0.390 4.730 4.340 -0.000 0.000 0.289 89 L C -0.686 176.171 176.870 -0.023 0.000 1.046 89 L CA -0.710 54.093 54.840 -0.061 0.000 0.816 89 L CB 0.518 42.404 42.059 -0.288 0.000 1.197 89 L HN 0.245 nan 8.230 nan 0.000 0.427 90 V N 3.501 123.421 119.914 0.011 0.000 2.376 90 V HA 0.322 4.442 4.120 -0.000 0.000 0.287 90 V C 0.191 176.276 176.094 -0.015 0.000 1.015 90 V CA -0.564 61.752 62.300 0.026 0.000 0.834 90 V CB 1.150 33.031 31.823 0.096 0.000 1.001 90 V HN 0.849 nan 8.190 nan 0.000 0.428 91 D N 2.914 123.282 120.400 -0.054 0.000 3.996 91 D HA -0.229 4.411 4.640 -0.000 0.000 0.140 91 D C 1.035 177.203 176.300 -0.220 0.000 0.829 91 D CA 1.217 55.160 54.000 -0.097 0.000 1.111 91 D CB -0.193 40.590 40.800 -0.028 0.000 0.516 91 D HN 0.476 nan 8.370 nan 0.000 0.517 92 R N 0.444 120.737 120.500 -0.346 0.000 2.334 92 R HA 0.137 4.476 4.340 -0.000 0.000 0.216 92 R C -0.256 175.527 176.300 -0.861 0.000 0.905 92 R CA 0.222 55.948 56.100 -0.623 0.000 1.064 92 R CB -0.213 29.695 30.300 -0.654 0.000 1.046 92 R HN 0.337 nan 8.270 nan 0.000 0.508 93 Y N -0.221 119.834 120.300 -0.407 0.000 2.360 93 Y HA 0.264 4.814 4.550 -0.000 0.000 0.337 93 Y C 0.212 175.939 175.900 -0.289 0.000 1.039 93 Y CA -1.337 56.509 58.100 -0.424 0.000 1.109 93 Y CB 1.207 39.301 38.460 -0.609 0.000 1.201 93 Y HN -0.216 nan 8.280 nan 0.000 0.458 94 L N 5.244 126.412 121.223 -0.092 0.000 2.363 94 L HA 0.357 4.697 4.340 -0.000 0.000 0.286 94 L C -0.633 176.275 176.870 0.063 0.000 1.106 94 L CA -0.084 54.742 54.840 -0.023 0.000 0.859 94 L CB -0.758 41.245 42.059 -0.093 0.000 1.223 94 L HN 0.487 nan 8.230 nan 0.000 0.446 95 I N 5.414 126.056 120.570 0.120 0.000 2.371 95 I HA 0.168 4.338 4.170 -0.000 0.000 0.290 95 I C -0.057 176.223 176.117 0.272 0.000 1.028 95 I CA -0.289 61.108 61.300 0.161 0.000 1.345 95 I CB 0.559 38.645 38.000 0.143 0.000 1.407 95 I HN 0.612 nan 8.210 nan 0.000 0.501 96 H N 7.587 126.764 119.070 0.179 0.000 2.708 96 H HA 0.400 4.956 4.556 -0.000 0.000 0.320 96 H C -0.938 174.510 175.328 0.199 0.000 0.991 96 H CA -0.924 55.254 56.048 0.215 0.000 1.243 96 H CB 0.982 30.919 29.762 0.291 0.000 1.446 96 H HN 0.571 nan 8.280 nan 0.000 0.502 97 R N 4.222 124.859 120.500 0.229 0.000 2.393 97 R HA 0.308 4.648 4.340 -0.000 0.000 0.310 97 R C -1.197 175.159 176.300 0.093 0.000 0.968 97 R CA -0.484 55.666 56.100 0.083 0.000 0.867 97 R CB 1.541 31.869 30.300 0.048 0.000 1.124 97 R HN 0.519 nan 8.270 nan 0.000 0.450 98 T N 3.335 117.920 114.554 0.051 0.000 2.792 98 T HA 0.110 4.460 4.350 -0.000 0.000 0.280 98 T C 0.283 175.078 174.700 0.159 0.000 0.990 98 T CA -0.507 61.660 62.100 0.111 0.000 0.960 98 T CB 1.603 70.507 68.868 0.060 0.000 0.939 98 T HN 0.834 nan 8.240 nan 0.000 0.439 99 E N 3.773 124.063 120.200 0.152 0.000 3.634 99 E HA -0.351 3.998 4.350 -0.000 0.000 0.497 99 E C 0.159 176.807 176.600 0.081 0.000 1.685 99 E CA 2.428 58.902 56.400 0.124 0.000 1.187 99 E CB -0.613 29.167 29.700 0.134 0.000 1.087 99 E HN 0.782 nan 8.360 nan 0.000 0.369 100 N N 1.375 120.141 118.700 0.110 0.000 3.178 100 N HA 0.048 4.787 4.740 -0.000 0.000 0.300 100 N C -0.904 174.413 175.510 -0.321 0.000 1.242 100 N CA 0.375 53.405 53.050 -0.034 0.000 1.192 100 N CB 0.345 38.852 38.487 0.033 0.000 1.463 100 N HN 0.211 nan 8.380 nan 0.000 0.539 101 Q N 0.062 119.736 119.800 -0.210 0.000 2.487 101 Q HA -0.225 4.114 4.340 -0.000 0.000 0.279 101 Q C -1.020 174.776 176.000 -0.341 0.000 1.228 101 Q CA 0.904 56.562 55.803 -0.242 0.000 0.873 101 Q CB -2.261 26.348 28.738 -0.215 0.000 1.260 101 Q HN 0.713 nan 8.270 nan 0.000 0.471 102 H N -0.468 118.603 119.070 0.001 0.000 2.741 102 H HA 0.472 5.028 4.556 -0.000 0.000 0.282 102 H C 0.212 175.534 175.328 -0.011 0.000 1.122 102 H CA -0.398 55.653 56.048 0.006 0.000 1.293 102 H CB 0.918 30.683 29.762 0.004 0.000 1.415 102 H HN -0.085 nan 8.280 nan 0.000 0.472 103 V N 4.482 124.448 119.914 0.086 0.000 2.459 103 V HA 0.229 4.348 4.120 -0.000 0.000 0.295 103 V C 0.191 176.399 176.094 0.190 0.000 1.029 103 V CA -0.748 61.611 62.300 0.099 0.000 0.874 103 V CB 2.439 34.298 31.823 0.060 0.000 0.985 103 V HN 0.396 nan 8.190 nan 0.000 0.438 104 V N 3.251 123.300 119.914 0.225 0.000 2.604 104 V HA 0.817 4.937 4.120 -0.000 0.000 0.305 104 V C 0.449 176.740 176.094 0.328 0.000 1.043 104 V CA -0.225 62.263 62.300 0.313 0.000 0.888 104 V CB 2.173 34.164 31.823 0.281 0.000 0.995 104 V HN 0.978 nan 8.190 nan 0.000 0.429 105 G N 5.196 114.170 108.800 0.289 0.000 2.417 105 G HA2 0.650 4.609 3.960 -0.000 0.000 0.320 105 G HA3 0.650 4.609 3.960 -0.000 0.000 0.320 105 G C -1.102 173.897 174.900 0.165 0.000 1.204 105 G CA -0.514 44.519 45.100 -0.111 0.000 0.923 105 G HN 0.600 nan 8.290 nan 0.000 0.466 106 L N 1.850 123.169 121.223 0.161 0.000 2.272 106 L HA 0.400 4.739 4.340 -0.000 0.000 0.289 106 L C -0.839 176.099 176.870 0.115 0.000 1.032 106 L CA -0.827 54.111 54.840 0.162 0.000 0.810 106 L CB 1.981 44.030 42.059 -0.018 0.000 1.205 106 L HN 0.552 nan 8.230 nan 0.000 0.422 107 W N 5.167 126.449 121.300 -0.030 0.000 2.291 107 W HA 0.474 5.134 4.660 -0.001 0.000 0.312 107 W C -0.455 175.839 176.519 -0.373 0.000 1.061 107 W CA -0.604 56.553 57.345 -0.313 0.000 1.296 107 W CB 1.350 30.607 29.460 -0.339 0.000 1.223 107 W HN 0.334 nan 8.180 nan 0.000 0.421 108 M N 6.155 125.377 119.600 -0.630 0.000 2.084 108 M HA 0.278 4.757 4.480 -0.000 0.000 0.351 108 M C -0.789 175.115 176.300 -0.659 0.000 1.240 108 M CA -0.278 54.744 55.300 -0.464 0.000 1.083 108 M CB 0.084 32.435 32.600 -0.415 0.000 1.593 108 M HN 0.127 nan 8.290 nan 0.000 0.463 109 F N 2.719 122.546 119.950 -0.206 0.000 2.538 109 F HA 0.200 4.727 4.527 -0.001 0.000 0.371 109 F C 0.753 176.461 175.800 -0.155 0.000 1.087 109 F CA 0.078 58.016 58.000 -0.104 0.000 1.250 109 F CB 0.134 39.151 39.000 0.028 0.000 1.110 109 F HN 0.630 nan 8.300 nan 0.000 0.570 110 D N 3.220 123.599 120.400 -0.036 0.000 4.535 110 D HA -0.115 4.525 4.640 -0.000 0.000 0.236 110 D C -2.267 173.901 176.300 -0.221 0.000 1.142 110 D CA -0.409 53.537 54.000 -0.090 0.000 1.102 110 D CB 0.053 40.840 40.800 -0.022 0.000 0.703 110 D HN 0.222 nan 8.370 nan 0.000 0.331 111 P HA -0.034 nan 4.420 nan 0.000 0.226 111 P C 1.235 178.395 177.300 -0.234 0.000 1.153 111 P CA 0.378 63.286 63.100 -0.319 0.000 0.777 111 P CB 0.202 31.730 31.700 -0.288 0.000 0.794 112 N N 0.042 118.642 118.700 -0.167 0.000 2.223 112 N HA -0.138 4.602 4.740 -0.000 0.000 0.185 112 N C 1.125 176.558 175.510 -0.129 0.000 1.016 112 N CA 1.193 54.166 53.050 -0.127 0.000 0.863 112 N CB -0.683 37.751 38.487 -0.088 0.000 0.983 112 N HN 0.176 nan 8.380 nan 0.000 0.429 113 D N 0.513 120.822 120.400 -0.151 0.000 2.312 113 D HA 0.007 4.647 4.640 -0.000 0.000 0.211 113 D C 1.934 178.123 176.300 -0.185 0.000 0.964 113 D CA 0.270 54.178 54.000 -0.154 0.000 0.877 113 D CB 0.016 40.714 40.800 -0.169 0.000 0.924 113 D HN 0.302 nan 8.370 nan 0.000 0.515 114 M N 0.433 119.900 119.600 -0.222 0.000 2.066 114 M HA -0.182 4.298 4.480 -0.000 0.000 0.259 114 M C 2.378 178.604 176.300 -0.122 0.000 1.074 114 M CA 1.757 56.926 55.300 -0.219 0.000 1.114 114 M CB -0.243 32.189 32.600 -0.280 0.000 1.306 114 M HN 0.012 nan 8.290 nan 0.000 0.411 115 S N -0.181 115.439 115.700 -0.133 0.000 2.402 115 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 115 S C 1.871 176.486 174.600 0.024 0.000 1.021 115 S CA 1.118 59.266 58.200 -0.087 0.000 0.974 115 S CB -0.581 62.541 63.200 -0.129 0.000 0.800 115 S HN 0.420 nan 8.310 nan 0.000 0.484 116 R N 0.848 121.337 120.500 -0.018 0.000 2.061 116 R HA 0.022 4.361 4.340 -0.000 0.000 0.230 116 R C 2.122 178.437 176.300 0.024 0.000 1.140 116 R CA 1.621 57.721 56.100 0.000 0.000 0.940 116 R CB -0.347 29.935 30.300 -0.030 0.000 0.839 116 R HN 0.338 nan 8.270 nan 0.000 0.429 117 I N 0.816 121.379 120.570 -0.013 0.000 2.286 117 I HA -0.252 3.917 4.170 -0.000 0.000 0.248 117 I C 2.216 178.359 176.117 0.043 0.000 1.115 117 I CA 1.087 62.382 61.300 -0.008 0.000 1.392 117 I CB -1.117 36.791 38.000 -0.153 0.000 1.065 117 I HN 0.217 nan 8.210 nan 0.000 0.418 118 F N 2.601 122.503 119.950 -0.081 0.000 2.069 118 F HA -0.307 4.220 4.527 -0.000 0.000 0.298 118 F C 2.323 178.106 175.800 -0.028 0.000 1.113 118 F CA 1.957 59.925 58.000 -0.054 0.000 1.214 118 F CB -0.355 38.602 39.000 -0.071 0.000 0.978 118 F HN 0.104 nan 8.300 nan 0.000 0.474 119 N N 1.042 119.868 118.700 0.210 0.000 2.036 119 N HA -0.225 4.515 4.740 -0.000 0.000 0.195 119 N C 1.875 177.372 175.510 -0.021 0.000 1.037 119 N CA 2.047 55.144 53.050 0.079 0.000 0.855 119 N CB -0.614 37.935 38.487 0.103 0.000 1.033 119 N HN 0.278 nan 8.380 nan 0.000 0.423 120 I N 0.419 120.993 120.570 0.007 0.000 2.208 120 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 120 I C 2.237 178.347 176.117 -0.011 0.000 1.097 120 I CA 0.795 62.102 61.300 0.012 0.000 1.363 120 I CB -1.426 36.602 38.000 0.047 0.000 1.051 120 I HN -0.068 nan 8.210 nan 0.000 0.413 121 V N 1.405 121.294 119.914 -0.041 0.000 2.261 121 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 121 V C 2.656 178.686 176.094 -0.107 0.000 1.047 121 V CA 1.676 63.941 62.300 -0.058 0.000 1.015 121 V CB -0.696 31.079 31.823 -0.081 0.000 0.642 121 V HN 0.376 nan 8.190 nan 0.000 0.446 122 K N 0.069 120.341 120.400 -0.213 0.000 2.063 122 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 122 K C 2.042 178.588 176.600 -0.089 0.000 1.048 122 K CA 1.659 57.829 56.287 -0.196 0.000 0.928 122 K CB -0.369 31.948 32.500 -0.305 0.000 0.713 122 K HN 0.584 nan 8.250 nan 0.000 0.442 123 E N 0.630 120.793 120.200 -0.062 0.000 2.204 123 E HA -0.072 4.277 4.350 -0.000 0.000 0.194 123 E C 1.992 178.587 176.600 -0.009 0.000 0.989 123 E CA 0.750 57.136 56.400 -0.023 0.000 0.824 123 E CB 0.062 29.757 29.700 -0.008 0.000 0.756 123 E HN 0.158 nan 8.360 nan 0.000 0.477 124 S N 0.614 116.311 115.700 -0.006 0.000 2.423 124 S HA -0.033 4.437 4.470 -0.000 0.000 0.231 124 S C 1.528 176.134 174.600 0.009 0.000 1.014 124 S CA 0.739 58.946 58.200 0.010 0.000 0.965 124 S CB 0.106 63.320 63.200 0.024 0.000 0.785 124 S HN 0.178 nan 8.310 nan 0.000 0.495 125 L N 1.029 122.250 121.223 -0.003 0.000 2.910 125 L HA 0.368 4.708 4.340 -0.000 0.000 0.252 125 L C -0.455 176.417 176.870 0.004 0.000 1.195 125 L CA -0.252 54.590 54.840 0.003 0.000 1.003 125 L CB 0.295 42.355 42.059 0.002 0.000 1.328 125 L HN 0.162 nan 8.230 nan 0.000 0.540 126 L N 1.283 122.506 121.223 -0.000 0.000 2.290 126 L HA 0.398 4.738 4.340 -0.000 0.000 0.284 126 L C 0.111 176.986 176.870 0.008 0.000 1.078 126 L CA 0.463 55.304 54.840 0.002 0.000 0.815 126 L CB 0.177 42.234 42.059 -0.003 0.000 1.162 126 L HN 0.092 nan 8.230 nan 0.000 0.435 127 R N 0.000 120.507 120.500 0.011 0.000 2.786 127 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 127 R CA 0.000 56.108 56.100 0.013 0.000 0.921 127 R CB 0.000 30.310 30.300 0.017 0.000 0.687 127 R HN 0.000 nan 8.270 nan 0.000 0.535