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 1k73_1_H DATA FIRST_RESID 1 DATA SEQUENCE PVYVDFDVPA DLEDDALEAL EVARDTGAVK KGTNETTKSI ERGSAELVFV DATA SEQUENCE AEDVQPEEIV MHIPELADEK GVPFIFVEQQ DDLGHAAGLE VGSAAAAVTD DATA SEQUENCE AGAAATVLEE IADKVEELR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.040 177.300 -0.433 0.000 1.155 1 P CA 0.000 62.772 63.100 -0.546 0.000 0.800 1 P CB 0.000 31.505 31.700 -0.325 0.000 0.726 2 V N -0.564 119.152 119.914 -0.329 0.000 2.788 2 V HA -0.032 4.088 4.120 0.000 0.000 0.251 2 V C 1.860 177.910 176.094 -0.073 0.000 1.068 2 V CA 1.805 64.028 62.300 -0.128 0.000 1.090 2 V CB -1.190 30.629 31.823 -0.006 0.000 0.710 2 V HN 0.467 nan 8.190 nan 0.000 0.467 3 Y N -0.353 119.887 120.300 -0.100 0.000 2.458 3 Y HA 0.715 5.265 4.550 0.000 0.000 0.256 3 Y C 0.489 176.325 175.900 -0.108 0.000 1.159 3 Y CA -0.937 57.123 58.100 -0.068 0.000 1.261 3 Y CB -0.669 37.761 38.460 -0.050 0.000 1.119 3 Y HN 0.022 nan 8.280 nan 0.000 0.524 4 V N 2.757 122.334 119.914 -0.562 0.000 2.328 4 V HA 0.176 4.296 4.120 0.000 0.000 0.278 4 V C -0.255 175.657 176.094 -0.304 0.000 1.021 4 V CA -0.492 61.363 62.300 -0.742 0.000 0.838 4 V CB 1.317 32.456 31.823 -1.141 0.000 0.999 4 V HN 0.308 nan 8.190 nan 0.000 0.447 5 D N 3.982 124.331 120.400 -0.086 0.000 2.398 5 D HA 0.197 4.837 4.640 0.000 0.000 0.210 5 D C -0.199 176.214 176.300 0.188 0.000 1.094 5 D CA 0.616 54.656 54.000 0.067 0.000 0.839 5 D CB 0.853 41.775 40.800 0.204 0.000 0.963 5 D HN 0.532 nan 8.370 nan 0.000 0.506 6 F N -0.493 119.569 119.950 0.187 0.000 2.641 6 F HA 0.502 5.029 4.527 -0.000 0.000 0.308 6 F C -1.372 174.518 175.800 0.150 0.000 1.105 6 F CA -1.550 56.533 58.000 0.139 0.000 0.964 6 F CB 1.049 40.124 39.000 0.126 0.000 1.294 6 F HN -0.420 nan 8.300 nan 0.000 0.442 7 D N 1.833 122.443 120.400 0.350 0.000 2.232 7 D HA 0.506 5.146 4.640 0.000 0.000 0.242 7 D C -1.058 175.422 176.300 0.301 0.000 1.093 7 D CA -0.261 53.880 54.000 0.235 0.000 0.845 7 D CB 2.000 42.865 40.800 0.107 0.000 1.124 7 D HN 0.546 nan 8.370 nan 0.000 0.467 8 V N 6.296 126.386 119.914 0.294 0.000 2.368 8 V HA 0.290 4.410 4.120 0.000 0.000 0.266 8 V C -1.823 174.353 176.094 0.136 0.000 1.045 8 V CA -1.483 60.960 62.300 0.238 0.000 0.899 8 V CB 0.881 32.871 31.823 0.278 0.000 1.006 8 V HN 0.613 nan 8.190 nan 0.000 0.470 9 P HA 0.050 nan 4.420 nan 0.000 0.265 9 P C 0.899 178.237 177.300 0.063 0.000 1.187 9 P CA 0.294 63.432 63.100 0.063 0.000 0.766 9 P CB 0.758 32.484 31.700 0.043 0.000 0.820 10 A N 3.692 126.544 122.820 0.054 0.000 1.915 10 A HA -0.292 4.028 4.320 0.000 0.000 0.220 10 A C 1.813 179.429 177.584 0.054 0.000 1.198 10 A CA 2.228 54.297 52.037 0.054 0.000 0.647 10 A CB -1.260 17.765 19.000 0.042 0.000 0.825 10 A HN 0.585 nan 8.150 nan 0.000 0.456 11 D N -0.476 119.949 120.400 0.043 0.000 2.144 11 D HA -0.136 4.504 4.640 0.000 0.000 0.199 11 D C 1.951 178.276 176.300 0.042 0.000 0.984 11 D CA 1.224 55.247 54.000 0.038 0.000 0.834 11 D CB -0.312 40.504 40.800 0.027 0.000 0.955 11 D HN 0.486 nan 8.370 nan 0.000 0.465 12 L N 0.963 122.211 121.223 0.042 0.000 2.056 12 L HA -0.174 4.166 4.340 0.000 0.000 0.207 12 L C 2.501 179.407 176.870 0.060 0.000 1.078 12 L CA 1.295 56.157 54.840 0.038 0.000 0.749 12 L CB -0.129 41.947 42.059 0.028 0.000 0.901 12 L HN -0.024 nan 8.230 nan 0.000 0.433 13 E N -0.236 120.013 120.200 0.082 0.000 2.110 13 E HA -0.268 4.082 4.350 0.000 0.000 0.193 13 E C 1.605 178.279 176.600 0.123 0.000 0.988 13 E CA 1.610 58.079 56.400 0.115 0.000 0.804 13 E CB 0.056 29.829 29.700 0.121 0.000 0.745 13 E HN 0.521 nan 8.360 nan 0.000 0.458 14 D N 0.767 121.222 120.400 0.092 0.000 2.097 14 D HA -0.154 4.486 4.640 0.000 0.000 0.195 14 D C 1.545 177.898 176.300 0.088 0.000 0.989 14 D CA 1.088 55.139 54.000 0.085 0.000 0.827 14 D CB -0.258 40.579 40.800 0.062 0.000 0.966 14 D HN 0.262 nan 8.370 nan 0.000 0.456 15 D N 0.861 121.307 120.400 0.076 0.000 2.144 15 D HA -0.108 4.532 4.640 0.000 0.000 0.199 15 D C 2.033 178.396 176.300 0.106 0.000 0.984 15 D CA 0.993 55.035 54.000 0.069 0.000 0.834 15 D CB -0.182 40.645 40.800 0.045 0.000 0.955 15 D HN 0.120 nan 8.370 nan 0.000 0.465 16 A N 0.902 123.806 122.820 0.140 0.000 1.858 16 A HA -0.122 4.198 4.320 0.000 0.000 0.216 16 A C 2.443 180.254 177.584 0.380 0.000 1.190 16 A CA 0.927 53.117 52.037 0.255 0.000 0.617 16 A CB -0.878 18.249 19.000 0.212 0.000 0.827 16 A HN 0.179 nan 8.150 nan 0.000 0.443 17 L N -0.717 120.675 121.223 0.281 0.000 2.012 17 L HA -0.247 4.093 4.340 0.000 0.000 0.210 17 L C 2.663 179.573 176.870 0.067 0.000 1.073 17 L CA 1.852 56.780 54.840 0.148 0.000 0.748 17 L CB -0.724 41.407 42.059 0.119 0.000 0.891 17 L HN 0.493 nan 8.230 nan 0.000 0.431 18 E N 0.075 120.322 120.200 0.080 0.000 2.049 18 E HA -0.295 4.055 4.350 0.000 0.000 0.198 18 E C 2.274 178.898 176.600 0.041 0.000 1.007 18 E CA 1.419 57.848 56.400 0.049 0.000 0.809 18 E CB -0.250 29.481 29.700 0.051 0.000 0.749 18 E HN 0.527 nan 8.360 nan 0.000 0.450 19 A N 1.029 123.896 122.820 0.078 0.000 1.940 19 A HA -0.197 4.123 4.320 0.000 0.000 0.219 19 A C 2.160 179.773 177.584 0.049 0.000 1.176 19 A CA 1.243 53.328 52.037 0.080 0.000 0.631 19 A CB -0.561 18.518 19.000 0.132 0.000 0.814 19 A HN 0.237 nan 8.150 nan 0.000 0.446 20 L N 0.257 121.488 121.223 0.013 0.000 2.046 20 L HA -0.165 4.175 4.340 0.000 0.000 0.208 20 L C 2.214 179.010 176.870 -0.124 0.000 1.077 20 L CA 2.437 57.184 54.840 -0.155 0.000 0.747 20 L CB -0.704 41.071 42.059 -0.474 0.000 0.896 20 L HN 0.542 nan 8.230 nan 0.000 0.432 21 E N -0.692 119.454 120.200 -0.091 0.000 2.077 21 E HA -0.198 4.152 4.350 0.000 0.000 0.193 21 E C 2.106 178.672 176.600 -0.056 0.000 0.989 21 E CA 1.740 58.090 56.400 -0.085 0.000 0.800 21 E CB -0.388 29.273 29.700 -0.066 0.000 0.746 21 E HN 0.588 nan 8.360 nan 0.000 0.452 22 V N -1.424 118.472 119.914 -0.030 0.000 2.970 22 V HA 0.053 4.173 4.120 0.000 0.000 0.260 22 V C 2.061 178.144 176.094 -0.018 0.000 1.100 22 V CA 1.288 63.577 62.300 -0.017 0.000 1.122 22 V CB -0.306 31.516 31.823 -0.001 0.000 0.721 22 V HN 0.176 nan 8.190 nan 0.000 0.483 23 A N 2.432 125.237 122.820 -0.025 0.000 1.898 23 A HA -0.060 4.260 4.320 0.000 0.000 0.214 23 A C 2.415 179.980 177.584 -0.032 0.000 1.183 23 A CA 1.406 53.431 52.037 -0.020 0.000 0.622 23 A CB -0.429 18.560 19.000 -0.019 0.000 0.824 23 A HN 0.725 nan 8.150 nan 0.000 0.444 24 R N -0.228 120.240 120.500 -0.054 0.000 2.115 24 R HA -0.052 4.288 4.340 0.000 0.000 0.230 24 R C 0.953 177.229 176.300 -0.040 0.000 1.111 24 R CA 1.616 57.684 56.100 -0.054 0.000 0.976 24 R CB -0.493 29.761 30.300 -0.077 0.000 0.870 24 R HN 0.360 nan 8.270 nan 0.000 0.445 25 D N 0.299 120.677 120.400 -0.036 0.000 2.201 25 D HA -0.023 4.617 4.640 0.000 0.000 0.209 25 D C 1.465 177.754 176.300 -0.017 0.000 0.961 25 D CA 1.553 55.537 54.000 -0.026 0.000 0.861 25 D CB 0.061 40.845 40.800 -0.026 0.000 0.997 25 D HN 0.258 nan 8.370 nan 0.000 0.486 26 T N -0.251 114.295 114.554 -0.014 0.000 3.010 26 T HA 0.195 4.545 4.350 0.000 0.000 0.252 26 T C 1.196 175.893 174.700 -0.005 0.000 1.047 26 T CA 0.723 62.819 62.100 -0.008 0.000 1.140 26 T CB 0.528 69.394 68.868 -0.004 0.000 0.885 26 T HN 0.135 nan 8.240 nan 0.000 0.464 27 G N 0.673 109.470 108.800 -0.006 0.000 3.175 27 G HA2 0.716 4.676 3.960 0.000 0.000 0.153 27 G HA3 0.716 4.676 3.960 0.000 0.000 0.153 27 G C -1.298 173.598 174.900 -0.007 0.000 1.216 27 G CA -0.193 44.905 45.100 -0.002 0.000 0.943 27 G HN 0.473 nan 8.290 nan 0.000 0.611 28 A N -0.971 121.847 122.820 -0.003 0.000 2.386 28 A HA 0.768 5.088 4.320 0.000 0.000 0.311 28 A C -0.728 176.852 177.584 -0.006 0.000 1.068 28 A CA -0.323 51.711 52.037 -0.006 0.000 0.743 28 A CB 1.729 20.729 19.000 -0.000 0.000 1.258 28 A HN 1.950 nan 8.150 nan 0.000 0.429 29 V N -0.920 118.984 119.914 -0.017 0.000 2.925 29 V HA 0.788 4.908 4.120 0.000 0.000 0.311 29 V C -1.227 174.856 176.094 -0.019 0.000 1.104 29 V CA -1.155 61.131 62.300 -0.023 0.000 0.954 29 V CB 2.092 33.878 31.823 -0.061 0.000 1.022 29 V HN 0.682 nan 8.190 nan 0.000 0.427 30 K N 2.812 123.207 120.400 -0.009 0.000 2.274 30 K HA 0.585 4.905 4.320 0.000 0.000 0.262 30 K C -0.841 175.753 176.600 -0.010 0.000 0.961 30 K CA -0.389 55.896 56.287 -0.004 0.000 0.833 30 K CB 2.001 34.508 32.500 0.011 0.000 1.102 30 K HN 0.880 nan 8.250 nan 0.000 0.436 31 K N 0.698 121.090 120.400 -0.013 0.000 2.206 31 K HA 0.708 5.028 4.320 0.000 0.000 0.264 31 K C -0.020 176.579 176.600 -0.001 0.000 0.967 31 K CA -0.947 55.331 56.287 -0.015 0.000 0.844 31 K CB 1.644 34.129 32.500 -0.025 0.000 1.099 31 K HN 0.725 nan 8.250 nan 0.000 0.441 32 G N 1.113 109.917 108.800 0.007 0.000 2.770 32 G HA2 -0.186 3.774 3.960 0.000 0.000 0.686 32 G HA3 -0.186 3.774 3.960 0.000 0.000 0.686 32 G C 0.379 175.292 174.900 0.021 0.000 1.180 32 G CA -0.614 44.494 45.100 0.014 0.000 0.767 32 G HN 0.466 nan 8.290 nan 0.000 0.646 33 T N 1.188 115.757 114.554 0.025 0.000 2.759 33 T HA -0.180 4.170 4.350 0.000 0.000 0.269 33 T C 2.285 177.016 174.700 0.052 0.000 1.042 33 T CA 1.965 64.086 62.100 0.036 0.000 1.140 33 T CB -0.186 68.710 68.868 0.047 0.000 0.864 33 T HN 0.602 nan 8.240 nan 0.000 0.455 34 N N 1.047 119.771 118.700 0.039 0.000 2.106 34 N HA -0.076 4.664 4.740 0.000 0.000 0.188 34 N C 1.836 177.365 175.510 0.033 0.000 1.029 34 N CA 1.315 54.387 53.050 0.036 0.000 0.848 34 N CB -0.139 38.358 38.487 0.017 0.000 1.007 34 N HN 0.467 nan 8.380 nan 0.000 0.423 35 E N -1.018 119.196 120.200 0.023 0.000 2.153 35 E HA -0.115 4.235 4.350 0.000 0.000 0.194 35 E C 1.554 178.169 176.600 0.025 0.000 0.988 35 E CA 1.280 57.692 56.400 0.020 0.000 0.811 35 E CB -0.074 29.633 29.700 0.013 0.000 0.746 35 E HN 0.416 nan 8.360 nan 0.000 0.466 36 T N 0.437 115.008 114.554 0.028 0.000 2.737 36 T HA -0.114 4.236 4.350 0.000 0.000 0.265 36 T C 2.026 176.742 174.700 0.027 0.000 1.038 36 T CA 1.599 63.716 62.100 0.028 0.000 1.144 36 T CB -0.392 68.491 68.868 0.024 0.000 0.866 36 T HN 0.170 nan 8.240 nan 0.000 0.434 37 T N 2.441 117.021 114.554 0.044 0.000 2.665 37 T HA -0.139 4.211 4.350 0.000 0.000 0.268 37 T C 1.932 176.662 174.700 0.049 0.000 1.035 37 T CA 1.243 63.384 62.100 0.069 0.000 1.151 37 T CB -0.258 68.708 68.868 0.164 0.000 0.862 37 T HN 0.459 nan 8.240 nan 0.000 0.438 38 K N 0.979 121.403 120.400 0.039 0.000 2.211 38 K HA 0.009 4.329 4.320 0.000 0.000 0.203 38 K C 2.725 179.340 176.600 0.025 0.000 1.050 38 K CA 1.041 57.345 56.287 0.028 0.000 0.945 38 K CB -0.122 32.391 32.500 0.022 0.000 0.732 38 K HN 0.206 nan 8.250 nan 0.000 0.451 39 S N 1.614 117.330 115.700 0.026 0.000 2.345 39 S HA -0.073 4.397 4.470 0.000 0.000 0.220 39 S C 2.000 176.615 174.600 0.026 0.000 1.031 39 S CA 1.000 59.215 58.200 0.026 0.000 0.996 39 S CB -0.226 62.992 63.200 0.031 0.000 0.882 39 S HN 0.202 nan 8.310 nan 0.000 0.445 40 I N 1.795 122.380 120.570 0.026 0.000 2.248 40 I HA -0.247 3.923 4.170 0.000 0.000 0.248 40 I C 2.417 178.549 176.117 0.024 0.000 1.107 40 I CA 1.411 62.726 61.300 0.024 0.000 1.373 40 I CB -0.529 37.478 38.000 0.011 0.000 1.055 40 I HN 0.387 nan 8.210 nan 0.000 0.418 41 E N 0.628 120.844 120.200 0.026 0.000 2.112 41 E HA -0.128 4.222 4.350 0.000 0.000 0.190 41 E C 2.114 178.726 176.600 0.020 0.000 0.979 41 E CA 0.712 57.127 56.400 0.024 0.000 0.814 41 E CB -0.044 29.672 29.700 0.026 0.000 0.762 41 E HN 0.459 nan 8.360 nan 0.000 0.460 42 R N -0.322 120.190 120.500 0.019 0.000 2.313 42 R HA 0.072 4.412 4.340 0.000 0.000 0.199 42 R C 1.253 177.563 176.300 0.016 0.000 0.958 42 R CA 0.511 56.620 56.100 0.016 0.000 1.047 42 R CB 0.364 30.673 30.300 0.015 0.000 0.955 42 R HN 0.280 nan 8.270 nan 0.000 0.481 43 G N 0.630 109.441 108.800 0.019 0.000 2.189 43 G HA2 -0.371 3.589 3.960 0.000 0.000 0.267 43 G HA3 -0.371 3.589 3.960 0.000 0.000 0.267 43 G C 0.950 175.862 174.900 0.020 0.000 0.975 43 G CA 0.800 45.911 45.100 0.019 0.000 0.644 43 G HN 0.482 nan 8.290 nan 0.000 0.537 44 S N -0.417 115.295 115.700 0.020 0.000 2.603 44 S HA 0.591 5.061 4.470 0.000 0.000 0.229 44 S C 1.191 175.806 174.600 0.026 0.000 0.972 44 S CA 1.176 59.388 58.200 0.020 0.000 0.935 44 S CB 0.197 63.407 63.200 0.017 0.000 0.769 44 S HN 1.865 nan 8.310 nan 0.000 0.536 45 A N 0.767 123.606 122.820 0.031 0.000 2.331 45 A HA 0.609 4.929 4.320 0.000 0.000 0.283 45 A C 0.666 178.274 177.584 0.041 0.000 1.142 45 A CA -0.625 51.437 52.037 0.042 0.000 0.812 45 A CB 0.658 19.685 19.000 0.046 0.000 1.074 45 A HN 0.411 nan 8.150 nan 0.000 0.497 46 E N 0.513 120.743 120.200 0.049 0.000 2.290 46 E HA 0.262 4.612 4.350 0.000 0.000 0.199 46 E C -0.726 175.899 176.600 0.041 0.000 0.912 46 E CA 0.275 56.699 56.400 0.040 0.000 0.924 46 E CB 0.520 30.243 29.700 0.038 0.000 0.901 46 E HN 0.511 nan 8.360 nan 0.000 0.487 47 L N 0.809 122.079 121.223 0.078 0.000 2.543 47 L HA 0.328 4.668 4.340 0.000 0.000 0.265 47 L C -1.485 175.481 176.870 0.160 0.000 0.945 47 L CA -1.021 53.858 54.840 0.064 0.000 0.869 47 L CB 2.016 44.106 42.059 0.051 0.000 1.294 47 L HN -0.127 nan 8.230 nan 0.000 0.405 48 V N 0.976 120.950 119.914 0.101 0.000 2.513 48 V HA 0.681 4.801 4.120 0.000 0.000 0.299 48 V C -0.704 175.469 176.094 0.132 0.000 1.035 48 V CA -0.476 61.939 62.300 0.192 0.000 0.889 48 V CB 1.460 33.350 31.823 0.111 0.000 0.988 48 V HN 0.538 nan 8.190 nan 0.000 0.440 49 F N 3.071 123.053 119.950 0.052 0.000 2.421 49 F HA 0.792 5.319 4.527 -0.000 0.000 0.337 49 F C 0.178 176.026 175.800 0.080 0.000 1.105 49 F CA -0.931 57.114 58.000 0.074 0.000 1.049 49 F CB 2.075 41.117 39.000 0.069 0.000 1.139 49 F HN 0.383 nan 8.300 nan 0.000 0.479 50 V N 2.993 123.083 119.914 0.292 0.000 2.525 50 V HA 0.673 4.793 4.120 0.000 0.000 0.299 50 V C -0.004 176.328 176.094 0.396 0.000 1.034 50 V CA -1.158 61.317 62.300 0.291 0.000 0.863 50 V CB 1.454 33.456 31.823 0.298 0.000 0.999 50 V HN 0.977 nan 8.190 nan 0.000 0.423 51 A N 3.479 126.460 122.820 0.269 0.000 2.386 51 A HA 0.472 4.792 4.320 0.000 0.000 0.246 51 A C 0.731 178.461 177.584 0.243 0.000 1.089 51 A CA 0.033 52.207 52.037 0.227 0.000 0.790 51 A CB 0.292 19.380 19.000 0.148 0.000 1.042 51 A HN 0.925 nan 8.150 nan 0.000 0.497 52 E N -0.576 119.702 120.200 0.130 0.000 2.511 52 E HA -0.010 4.340 4.350 0.000 0.000 0.209 52 E C -0.522 176.082 176.600 0.007 0.000 0.986 52 E CA 0.312 56.713 56.400 0.001 0.000 0.974 52 E CB 0.354 29.964 29.700 -0.149 0.000 1.030 52 E HN 0.805 nan 8.360 nan 0.000 0.490 53 D N 0.760 121.192 120.400 0.053 0.000 2.587 53 D HA 0.034 4.674 4.640 0.000 0.000 0.233 53 D C 0.008 176.345 176.300 0.062 0.000 1.213 53 D CA -0.292 53.731 54.000 0.038 0.000 0.827 53 D CB 0.014 40.831 40.800 0.029 0.000 1.006 53 D HN -0.200 nan 8.370 nan 0.000 0.490 54 V N 0.927 120.905 119.914 0.108 0.000 2.461 54 V HA 0.289 4.409 4.120 0.000 0.000 0.275 54 V C 0.160 176.306 176.094 0.086 0.000 1.047 54 V CA -0.216 62.142 62.300 0.097 0.000 0.955 54 V CB 1.205 33.090 31.823 0.102 0.000 0.988 54 V HN 0.255 nan 8.190 nan 0.000 0.471 55 Q N 5.247 125.078 119.800 0.052 0.000 2.269 55 Q HA 0.454 4.794 4.340 0.000 0.000 0.263 55 Q C -2.704 173.312 176.000 0.027 0.000 0.983 55 Q CA -1.407 54.421 55.803 0.040 0.000 0.777 55 Q CB 2.590 31.345 28.738 0.028 0.000 1.273 55 Q HN 0.656 nan 8.270 nan 0.000 0.440 56 P HA 0.218 nan 4.420 nan 0.000 0.272 56 P C 0.117 177.442 177.300 0.043 0.000 1.223 56 P CA -0.171 62.946 63.100 0.030 0.000 0.784 56 P CB 0.812 32.522 31.700 0.017 0.000 0.923 57 E N 0.181 120.425 120.200 0.072 0.000 2.347 57 E HA -0.156 4.194 4.350 0.000 0.000 0.196 57 E C 1.229 177.837 176.600 0.013 0.000 1.008 57 E CA 0.620 57.090 56.400 0.116 0.000 0.852 57 E CB 0.019 29.862 29.700 0.239 0.000 0.783 57 E HN 0.522 nan 8.360 nan 0.000 0.505 58 E N 0.848 121.057 120.200 0.015 0.000 2.118 58 E HA -0.186 4.164 4.350 0.000 0.000 0.195 58 E C 1.789 178.381 176.600 -0.012 0.000 0.992 58 E CA 0.872 57.271 56.400 -0.002 0.000 0.804 58 E CB -0.108 29.589 29.700 -0.005 0.000 0.741 58 E HN 0.305 nan 8.360 nan 0.000 0.458 59 I N -0.263 120.297 120.570 -0.017 0.000 2.423 59 I HA -0.235 3.935 4.170 0.000 0.000 0.254 59 I C 1.437 177.575 176.117 0.034 0.000 1.151 59 I CA 0.859 62.160 61.300 0.001 0.000 1.421 59 I CB 0.022 38.020 38.000 -0.004 0.000 1.079 59 I HN 0.028 nan 8.210 nan 0.000 0.431 60 V N -0.692 119.148 119.914 -0.123 0.000 3.604 60 V HA 0.061 4.181 4.120 0.000 0.000 0.277 60 V C 1.998 177.835 176.094 -0.430 0.000 1.399 60 V CA 0.124 62.234 62.300 -0.318 0.000 1.034 60 V CB 0.448 31.959 31.823 -0.521 0.000 0.824 60 V HN 0.257 nan 8.190 nan 0.000 0.439 61 M N 1.218 120.650 119.600 -0.279 0.000 2.128 61 M HA -0.291 4.189 4.480 0.000 0.000 0.253 61 M C 2.281 178.546 176.300 -0.059 0.000 1.079 61 M CA 2.616 57.831 55.300 -0.141 0.000 1.082 61 M CB -0.845 31.765 32.600 0.015 0.000 1.335 61 M HN 0.694 nan 8.290 nan 0.000 0.401 62 H N -0.042 118.943 119.070 -0.141 0.000 2.462 62 H HA -0.006 4.550 4.556 0.000 0.000 0.292 62 H C 1.904 177.149 175.328 -0.137 0.000 1.049 62 H CA 0.873 56.858 56.048 -0.105 0.000 1.334 62 H CB -0.753 28.961 29.762 -0.080 0.000 1.404 62 H HN 0.294 nan 8.280 nan 0.000 0.544 63 I N 2.245 122.353 120.570 -0.770 0.000 2.074 63 I HA -0.216 3.954 4.170 0.000 0.000 0.238 63 I C -0.312 175.493 176.117 -0.519 0.000 1.037 63 I CA 1.352 62.279 61.300 -0.623 0.000 1.301 63 I CB -2.292 35.376 38.000 -0.555 0.000 1.016 63 I HN 0.249 nan 8.210 nan 0.000 0.400 64 P HA -0.235 nan 4.420 nan 0.000 0.206 64 P C 1.747 178.883 177.300 -0.274 0.000 1.142 64 P CA 1.826 64.502 63.100 -0.707 0.000 0.946 64 P CB -0.163 31.365 31.700 -0.287 0.000 0.777 65 E N -0.918 119.228 120.200 -0.090 0.000 2.130 65 E HA -0.238 4.112 4.350 0.000 0.000 0.196 65 E C 1.886 178.486 176.600 -0.001 0.000 0.998 65 E CA 0.898 57.300 56.400 0.003 0.000 0.806 65 E CB -0.559 29.157 29.700 0.027 0.000 0.738 65 E HN -0.027 nan 8.360 nan 0.000 0.459 66 L N 0.794 121.992 121.223 -0.042 0.000 2.017 66 L HA -0.116 4.224 4.340 0.000 0.000 0.208 66 L C 2.300 179.165 176.870 -0.009 0.000 1.073 66 L CA 2.297 57.128 54.840 -0.015 0.000 0.745 66 L CB -0.816 41.230 42.059 -0.020 0.000 0.894 66 L HN 0.160 nan 8.230 nan 0.000 0.432 67 A N -0.840 121.951 122.820 -0.047 0.000 1.902 67 A HA -0.225 4.095 4.320 0.000 0.000 0.217 67 A C 2.009 179.669 177.584 0.125 0.000 1.181 67 A CA 1.903 53.967 52.037 0.045 0.000 0.623 67 A CB -0.849 18.195 19.000 0.073 0.000 0.818 67 A HN 0.572 nan 8.150 nan 0.000 0.443 68 D N 0.093 120.581 120.400 0.147 0.000 2.097 68 D HA -0.165 4.475 4.640 0.000 0.000 0.195 68 D C 1.801 178.151 176.300 0.082 0.000 0.989 68 D CA 1.641 55.729 54.000 0.148 0.000 0.827 68 D CB -0.496 40.400 40.800 0.160 0.000 0.966 68 D HN 0.870 nan 8.370 nan 0.000 0.456 69 E N 0.172 120.409 120.200 0.061 0.000 2.512 69 E HA -0.053 4.297 4.350 0.000 0.000 0.195 69 E C 0.886 177.508 176.600 0.037 0.000 1.083 69 E CA 0.477 56.904 56.400 0.044 0.000 0.873 69 E CB 0.132 29.854 29.700 0.036 0.000 0.897 69 E HN -0.010 nan 8.360 nan 0.000 0.514 70 K N -0.221 120.205 120.400 0.042 0.000 2.447 70 K HA 0.146 4.466 4.320 0.000 0.000 0.205 70 K C 1.004 177.626 176.600 0.036 0.000 1.059 70 K CA 0.390 56.697 56.287 0.035 0.000 1.065 70 K CB 1.267 33.787 32.500 0.033 0.000 0.885 70 K HN 0.304 nan 8.250 nan 0.000 0.545 71 G N 1.391 110.216 108.800 0.041 0.000 2.322 71 G HA2 -0.307 3.653 3.960 0.000 0.000 0.264 71 G HA3 -0.307 3.653 3.960 0.000 0.000 0.264 71 G C 0.437 175.357 174.900 0.033 0.000 0.992 71 G CA 0.667 45.786 45.100 0.030 0.000 0.624 71 G HN 0.149 nan 8.290 nan 0.000 0.543 72 V N 2.889 122.834 119.914 0.051 0.000 2.617 72 V HA 0.317 4.437 4.120 0.000 0.000 0.304 72 V C -1.246 174.898 176.094 0.083 0.000 1.040 72 V CA -0.370 61.965 62.300 0.057 0.000 1.149 72 V CB 0.907 32.769 31.823 0.065 0.000 0.914 72 V HN 0.227 nan 8.190 nan 0.000 0.487 73 P HA 0.500 nan 4.420 nan 0.000 0.282 73 P C -1.002 176.296 177.300 -0.004 0.000 1.249 73 P CA -0.263 62.798 63.100 -0.065 0.000 0.806 73 P CB 0.644 32.274 31.700 -0.118 0.000 0.984 74 F N 1.081 120.941 119.950 -0.151 0.000 2.601 74 F HA 0.784 5.311 4.527 0.000 0.000 0.309 74 F C -1.481 174.147 175.800 -0.287 0.000 1.089 74 F CA -1.371 56.493 58.000 -0.226 0.000 0.940 74 F CB 1.260 40.129 39.000 -0.218 0.000 1.273 74 F HN 0.190 nan 8.300 nan 0.000 0.450 75 I N 2.847 123.296 120.570 -0.201 0.000 2.730 75 I HA 0.561 4.731 4.170 0.000 0.000 0.298 75 I C -1.625 174.411 176.117 -0.136 0.000 1.089 75 I CA -1.056 60.109 61.300 -0.224 0.000 1.041 75 I CB 2.115 39.910 38.000 -0.341 0.000 1.235 75 I HN 0.715 nan 8.210 nan 0.000 0.423 76 F N 5.600 125.650 119.950 0.167 0.000 2.385 76 F HA 0.543 5.070 4.527 -0.000 0.000 0.336 76 F C -0.115 175.756 175.800 0.119 0.000 1.100 76 F CA -0.743 57.327 58.000 0.117 0.000 1.116 76 F CB 1.757 40.764 39.000 0.012 0.000 1.166 76 F HN 0.034 nan 8.300 nan 0.000 0.511 77 V N 3.217 123.352 119.914 0.368 0.000 2.680 77 V HA 0.196 4.316 4.120 0.000 0.000 0.309 77 V C 0.341 176.546 176.094 0.184 0.000 1.052 77 V CA -0.774 61.681 62.300 0.259 0.000 0.908 77 V CB 1.763 33.753 31.823 0.279 0.000 1.001 77 V HN 0.708 nan 8.190 nan 0.000 0.431 78 E N 1.397 121.673 120.200 0.127 0.000 2.028 78 E HA -0.041 4.309 4.350 0.000 0.000 0.190 78 E C 0.402 177.044 176.600 0.069 0.000 0.984 78 E CA 0.810 57.254 56.400 0.072 0.000 0.800 78 E CB 0.048 29.778 29.700 0.050 0.000 0.758 78 E HN 0.626 nan 8.360 nan 0.000 0.448 79 Q N 1.243 121.090 119.800 0.078 0.000 2.267 79 Q HA 0.133 4.473 4.340 0.000 0.000 0.255 79 Q C 0.916 176.965 176.000 0.081 0.000 0.923 79 Q CA -0.039 55.804 55.803 0.067 0.000 0.925 79 Q CB 1.914 30.685 28.738 0.056 0.000 1.195 79 Q HN 0.260 nan 8.270 nan 0.000 0.417 80 Q N 2.384 122.226 119.800 0.069 0.000 2.123 80 Q HA -0.157 4.183 4.340 0.000 0.000 0.199 80 Q C 0.328 176.367 176.000 0.064 0.000 0.966 80 Q CA 1.298 57.144 55.803 0.071 0.000 0.845 80 Q CB 0.475 29.248 28.738 0.058 0.000 0.907 80 Q HN 0.582 nan 8.270 nan 0.000 0.439 81 D N 0.405 120.837 120.400 0.054 0.000 2.269 81 D HA -0.100 4.540 4.640 0.000 0.000 0.208 81 D C 0.980 177.327 176.300 0.078 0.000 0.963 81 D CA 0.663 54.695 54.000 0.054 0.000 0.864 81 D CB 0.102 40.922 40.800 0.032 0.000 0.936 81 D HN 0.304 nan 8.370 nan 0.000 0.505 82 D N 0.373 120.820 120.400 0.079 0.000 2.137 82 D HA -0.082 4.558 4.640 0.000 0.000 0.202 82 D C 2.123 178.483 176.300 0.101 0.000 0.970 82 D CA 0.151 54.212 54.000 0.102 0.000 0.837 82 D CB -0.155 40.699 40.800 0.090 0.000 0.981 82 D HN 0.127 nan 8.370 nan 0.000 0.475 83 L N 1.045 122.317 121.223 0.082 0.000 2.046 83 L HA 0.033 4.373 4.340 0.000 0.000 0.208 83 L C 2.123 178.996 176.870 0.004 0.000 1.077 83 L CA 1.965 56.830 54.840 0.042 0.000 0.747 83 L CB -1.009 41.101 42.059 0.084 0.000 0.896 83 L HN 0.052 nan 8.230 nan 0.000 0.432 84 G N -1.971 106.852 108.800 0.039 0.000 2.418 84 G HA2 -0.366 3.594 3.960 0.000 0.000 0.217 84 G HA3 -0.366 3.594 3.960 0.000 0.000 0.217 84 G C 1.574 176.490 174.900 0.027 0.000 1.158 84 G CA 0.992 46.108 45.100 0.026 0.000 0.771 84 G HN 0.608 nan 8.290 nan 0.000 0.545 85 H N 1.151 120.211 119.070 -0.017 0.000 2.353 85 H HA 0.155 4.711 4.556 0.000 0.000 0.300 85 H C 2.651 177.960 175.328 -0.032 0.000 1.090 85 H CA 1.815 57.852 56.048 -0.018 0.000 1.327 85 H CB -0.316 29.442 29.762 -0.007 0.000 1.383 85 H HN 0.270 nan 8.280 nan 0.000 0.508 86 A N 0.714 123.476 122.820 -0.098 0.000 1.933 86 A HA -0.051 4.269 4.320 0.000 0.000 0.218 86 A C 2.495 179.957 177.584 -0.204 0.000 1.175 86 A CA 1.624 53.564 52.037 -0.162 0.000 0.628 86 A CB -1.222 17.721 19.000 -0.094 0.000 0.814 86 A HN 0.599 nan 8.150 nan 0.000 0.444 87 A N -2.037 120.678 122.820 -0.175 0.000 2.209 87 A HA 0.378 4.698 4.320 0.000 0.000 0.212 87 A C 1.811 179.312 177.584 -0.139 0.000 1.158 87 A CA 1.381 53.320 52.037 -0.164 0.000 0.742 87 A CB -0.842 18.079 19.000 -0.132 0.000 0.790 87 A HN 1.923 nan 8.150 nan 0.000 0.472 88 G N -1.870 106.828 108.800 -0.170 0.000 2.144 88 G HA2 -0.163 3.797 3.960 0.000 0.000 0.218 88 G HA3 -0.163 3.797 3.960 0.000 0.000 0.218 88 G C 0.005 174.851 174.900 -0.089 0.000 0.988 88 G CA 0.102 45.110 45.100 -0.154 0.000 0.659 88 G HN 0.379 nan 8.290 nan 0.000 0.522 89 L N 0.067 121.256 121.223 -0.057 0.000 2.379 89 L HA 0.497 4.837 4.340 0.000 0.000 0.269 89 L C 1.580 178.474 176.870 0.039 0.000 1.084 89 L CA -0.370 54.465 54.840 -0.008 0.000 0.802 89 L CB 1.396 43.454 42.059 -0.002 0.000 1.175 89 L HN 0.268 nan 8.230 nan 0.000 0.448 90 E N 0.867 121.090 120.200 0.039 0.000 2.299 90 E HA 0.005 4.355 4.350 0.000 0.000 0.193 90 E C 0.107 176.737 176.600 0.050 0.000 0.998 90 E CA 0.246 56.681 56.400 0.057 0.000 0.851 90 E CB 0.570 30.292 29.700 0.035 0.000 0.795 90 E HN 0.433 nan 8.360 nan 0.000 0.492 91 V N -0.390 119.546 119.914 0.037 0.000 3.302 91 V HA 0.496 4.616 4.120 0.000 0.000 0.316 91 V C 0.940 177.056 176.094 0.037 0.000 1.111 91 V CA -0.480 61.839 62.300 0.031 0.000 1.029 91 V CB 1.405 33.240 31.823 0.020 0.000 1.170 91 V HN 0.236 nan 8.190 nan 0.000 0.452 92 G N -0.106 108.713 108.800 0.033 0.000 2.543 92 G HA2 0.526 4.486 3.960 0.000 0.000 0.290 92 G HA3 0.526 4.486 3.960 0.000 0.000 0.290 92 G C -0.555 174.364 174.900 0.031 0.000 1.310 92 G CA -0.115 45.008 45.100 0.038 0.000 1.025 92 G HN 0.803 nan 8.290 nan 0.000 0.502 93 S N -2.058 113.664 115.700 0.036 0.000 2.603 93 S HA 0.506 4.976 4.470 0.000 0.000 0.274 93 S C 0.742 175.371 174.600 0.048 0.000 1.168 93 S CA 0.352 58.572 58.200 0.032 0.000 0.963 93 S CB 1.331 64.542 63.200 0.018 0.000 1.078 93 S HN 1.255 nan 8.310 nan 0.000 0.477 94 A N 3.322 126.168 122.820 0.043 0.000 2.014 94 A HA 0.677 4.997 4.320 0.000 0.000 0.218 94 A C 0.997 178.619 177.584 0.063 0.000 1.163 94 A CA 1.114 53.182 52.037 0.050 0.000 0.652 94 A CB -0.334 18.683 19.000 0.027 0.000 0.808 94 A HN 1.648 nan 8.150 nan 0.000 0.449 95 A N -2.231 120.622 122.820 0.055 0.000 2.604 95 A HA 0.734 5.054 4.320 0.000 0.000 0.295 95 A C -0.640 176.983 177.584 0.065 0.000 1.067 95 A CA 0.090 52.170 52.037 0.072 0.000 0.683 95 A CB 0.596 19.611 19.000 0.025 0.000 1.281 95 A HN 1.632 nan 8.150 nan 0.000 0.407 96 A N -0.046 122.838 122.820 0.106 0.000 2.556 96 A HA 1.015 5.335 4.320 0.000 0.000 0.294 96 A C -0.513 177.155 177.584 0.140 0.000 1.091 96 A CA -0.065 52.006 52.037 0.058 0.000 0.704 96 A CB 1.532 20.493 19.000 -0.065 0.000 1.300 96 A HN 2.598 nan 8.150 nan 0.000 0.406 97 A N 0.576 123.449 122.820 0.087 0.000 2.375 97 A HA 0.613 4.933 4.320 0.000 0.000 0.295 97 A C -0.954 176.685 177.584 0.092 0.000 1.066 97 A CA -0.395 51.720 52.037 0.130 0.000 0.722 97 A CB 1.147 20.196 19.000 0.082 0.000 1.206 97 A HN 1.332 nan 8.150 nan 0.000 0.435 98 V N 2.781 122.785 119.914 0.151 0.000 2.370 98 V HA 0.217 4.337 4.120 0.000 0.000 0.257 98 V C 1.006 177.144 176.094 0.073 0.000 1.064 98 V CA 0.363 62.722 62.300 0.098 0.000 0.975 98 V CB 0.742 32.664 31.823 0.165 0.000 1.067 98 V HN 0.877 nan 8.190 nan 0.000 0.485 99 T N 4.428 119.007 114.554 0.041 0.000 3.162 99 T HA 0.300 4.650 4.350 0.000 0.000 0.316 99 T C -0.454 174.260 174.700 0.025 0.000 1.182 99 T CA -0.191 61.928 62.100 0.032 0.000 1.015 99 T CB -1.122 67.760 68.868 0.022 0.000 1.089 99 T HN 0.921 nan 8.240 nan 0.000 0.646 100 D N 2.161 122.578 120.400 0.029 0.000 4.535 100 D HA -0.051 4.589 4.640 0.000 0.000 0.236 100 D C 0.436 176.749 176.300 0.022 0.000 1.142 100 D CA 0.755 54.769 54.000 0.022 0.000 1.102 100 D CB -1.019 39.790 40.800 0.015 0.000 0.703 100 D HN 0.834 nan 8.370 nan 0.000 0.331 101 A N 1.671 124.508 122.820 0.028 0.000 2.325 101 A HA 0.587 4.907 4.320 0.000 0.000 0.283 101 A C 1.166 178.760 177.584 0.016 0.000 1.211 101 A CA 0.648 52.701 52.037 0.028 0.000 0.850 101 A CB 0.302 19.323 19.000 0.035 0.000 1.122 101 A HN 1.154 nan 8.150 nan 0.000 0.515 102 G N -3.418 105.390 108.800 0.013 0.000 2.608 102 G HA2 0.635 4.595 3.960 0.000 0.000 0.285 102 G HA3 0.635 4.595 3.960 0.000 0.000 0.285 102 G C 0.183 175.087 174.900 0.007 0.000 1.407 102 G CA 0.652 45.756 45.100 0.007 0.000 1.276 102 G HN 2.359 nan 8.290 nan 0.000 0.587 103 A N 0.200 123.024 122.820 0.006 0.000 2.799 103 A HA 0.150 4.470 4.320 0.000 0.000 0.287 103 A C 1.477 179.067 177.584 0.010 0.000 1.484 103 A CA 2.376 54.416 52.037 0.006 0.000 0.813 103 A CB -1.266 17.736 19.000 0.004 0.000 1.009 103 A HN 2.636 nan 8.150 nan 0.000 0.545 104 A N -2.666 120.163 122.820 0.014 0.000 2.709 104 A HA 0.705 5.025 4.320 0.000 0.000 0.212 104 A C 1.687 179.284 177.584 0.022 0.000 1.280 104 A CA 1.271 53.321 52.037 0.020 0.000 1.034 104 A CB -0.845 18.172 19.000 0.029 0.000 1.255 104 A HN 2.076 nan 8.150 nan 0.000 0.547 105 A N 0.177 123.007 122.820 0.017 0.000 2.139 105 A HA -0.041 4.279 4.320 0.000 0.000 0.221 105 A C 1.989 179.579 177.584 0.009 0.000 1.159 105 A CA 2.599 54.645 52.037 0.015 0.000 0.662 105 A CB -0.738 18.268 19.000 0.010 0.000 0.796 105 A HN 0.419 nan 8.150 nan 0.000 0.463 106 T N -0.769 113.790 114.554 0.008 0.000 2.739 106 T HA -0.042 4.308 4.350 0.000 0.000 0.246 106 T C 1.915 176.617 174.700 0.003 0.000 1.058 106 T CA 1.282 63.384 62.100 0.003 0.000 1.184 106 T CB -0.667 68.202 68.868 0.003 0.000 0.887 106 T HN 0.131 nan 8.240 nan 0.000 0.408 107 V N 2.565 122.485 119.914 0.009 0.000 2.317 107 V HA -0.186 3.934 4.120 0.000 0.000 0.251 107 V C 2.468 178.569 176.094 0.012 0.000 1.065 107 V CA 1.714 64.020 62.300 0.011 0.000 1.049 107 V CB -1.013 30.822 31.823 0.021 0.000 0.651 107 V HN 0.312 nan 8.190 nan 0.000 0.450 108 L N 0.771 122.007 121.223 0.022 0.000 1.955 108 L HA -0.215 4.125 4.340 0.000 0.000 0.213 108 L C 2.526 179.393 176.870 -0.005 0.000 1.072 108 L CA 2.672 57.527 54.840 0.025 0.000 0.755 108 L CB -1.143 40.941 42.059 0.042 0.000 0.888 108 L HN 0.488 nan 8.230 nan 0.000 0.432 109 E N -0.608 119.587 120.200 -0.007 0.000 2.208 109 E HA -0.312 4.038 4.350 0.000 0.000 0.202 109 E C 1.885 178.464 176.600 -0.036 0.000 1.014 109 E CA 2.007 58.394 56.400 -0.021 0.000 0.819 109 E CB -0.158 29.533 29.700 -0.015 0.000 0.735 109 E HN 0.768 nan 8.360 nan 0.000 0.469 110 E N -0.052 120.130 120.200 -0.029 0.000 2.158 110 E HA -0.095 4.255 4.350 0.000 0.000 0.191 110 E C 2.213 178.782 176.600 -0.052 0.000 0.982 110 E CA 0.787 57.165 56.400 -0.037 0.000 0.823 110 E CB 0.001 29.687 29.700 -0.024 0.000 0.766 110 E HN 0.408 nan 8.360 nan 0.000 0.468 111 I N 1.324 121.864 120.570 -0.049 0.000 2.315 111 I HA -0.223 3.947 4.170 0.000 0.000 0.248 111 I C 2.532 178.579 176.117 -0.117 0.000 1.117 111 I CA 0.763 62.021 61.300 -0.070 0.000 1.404 111 I CB -0.268 37.699 38.000 -0.055 0.000 1.071 111 I HN 0.070 nan 8.210 nan 0.000 0.419 112 A N 0.591 123.344 122.820 -0.113 0.000 1.933 112 A HA -0.213 4.107 4.320 0.000 0.000 0.218 112 A C 1.946 179.438 177.584 -0.153 0.000 1.175 112 A CA 1.855 53.805 52.037 -0.145 0.000 0.628 112 A CB -0.464 18.471 19.000 -0.109 0.000 0.814 112 A HN 0.363 nan 8.150 nan 0.000 0.444 113 D N -0.055 120.276 120.400 -0.115 0.000 2.103 113 D HA -0.100 4.540 4.640 0.000 0.000 0.199 113 D C 1.849 178.073 176.300 -0.128 0.000 0.978 113 D CA 1.269 55.203 54.000 -0.110 0.000 0.829 113 D CB -0.315 40.438 40.800 -0.077 0.000 0.981 113 D HN 0.473 nan 8.370 nan 0.000 0.464 114 K N 0.681 121.009 120.400 -0.119 0.000 2.103 114 K HA -0.089 4.231 4.320 0.000 0.000 0.207 114 K C 2.241 178.733 176.600 -0.180 0.000 1.048 114 K CA 0.696 56.910 56.287 -0.121 0.000 0.930 114 K CB -0.047 32.399 32.500 -0.090 0.000 0.716 114 K HN 0.006 nan 8.250 nan 0.000 0.444 115 V N 1.730 121.503 119.914 -0.235 0.000 2.323 115 V HA -0.179 3.941 4.120 0.000 0.000 0.244 115 V C 2.183 178.009 176.094 -0.447 0.000 1.041 115 V CA 1.562 63.633 62.300 -0.382 0.000 1.025 115 V CB -0.356 31.219 31.823 -0.413 0.000 0.656 115 V HN 0.272 nan 8.190 nan 0.000 0.451 116 E N 0.267 120.265 120.200 -0.335 0.000 2.171 116 E HA -0.259 4.091 4.350 0.000 0.000 0.197 116 E C 2.166 178.621 176.600 -0.241 0.000 0.997 116 E CA 1.505 57.733 56.400 -0.286 0.000 0.810 116 E CB -0.122 29.460 29.700 -0.197 0.000 0.738 116 E HN 0.716 nan 8.360 nan 0.000 0.467 117 E N 0.127 120.203 120.200 -0.208 0.000 2.216 117 E HA -0.099 4.251 4.350 0.000 0.000 0.192 117 E C 1.768 178.261 176.600 -0.179 0.000 0.988 117 E CA 0.049 56.354 56.400 -0.157 0.000 0.834 117 E CB 0.009 29.638 29.700 -0.119 0.000 0.772 117 E HN 0.024 nan 8.360 nan 0.000 0.479 118 L N 1.031 122.100 121.223 -0.256 0.000 2.622 118 L HA -0.012 4.328 4.340 0.000 0.000 0.233 118 L C 0.772 177.452 176.870 -0.318 0.000 1.156 118 L CA 0.717 55.394 54.840 -0.271 0.000 0.866 118 L CB -0.751 41.096 42.059 -0.354 0.000 0.980 118 L HN 0.072 nan 8.230 nan 0.000 0.448 119 R N 0.000 120.318 120.500 -0.303 0.000 2.786 119 R HA 0.000 4.340 4.340 0.000 0.000 0.208 119 R CA 0.000 55.966 56.100 -0.223 0.000 0.921 119 R CB 0.000 30.244 30.300 -0.094 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535