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 1eqz_1_G DATA FIRST_RESID 16 DATA SEQUENCE PRKQLATKAA RKSAPATGGV KKPHRYRPGT VALREIRRYQ KSTELLIRKL DATA SEQUENCE PFQRLVREIA QDFKTDLRFQ SSAVMALQEA SEAYLVGLFE DTNLCAIHAK DATA SEQUENCE RVTIMPKDIQ LARRIRGERA 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 16 P HA 0.000 nan 4.420 nan 0.000 0.216 16 P C 0.000 177.299 177.300 -0.001 0.000 1.155 16 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 16 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 17 R N 2.316 122.815 120.500 -0.001 0.000 2.612 17 R HA 0.234 4.574 4.340 -0.000 0.000 0.273 17 R C -0.208 176.091 176.300 -0.001 0.000 1.376 17 R CA -0.075 56.025 56.100 -0.001 0.000 1.171 17 R CB 0.049 30.349 30.300 -0.001 0.000 1.151 17 R HN -0.008 nan 8.270 nan 0.000 0.560 18 K N 2.811 123.210 120.400 -0.001 0.000 3.141 18 K HA -0.006 4.314 4.320 -0.000 0.000 0.248 18 K C -0.399 176.200 176.600 -0.001 0.000 1.282 18 K CA -0.244 56.042 56.287 -0.001 0.000 1.251 18 K CB 0.463 32.963 32.500 -0.001 0.000 1.533 18 K HN 0.449 nan 8.250 nan 0.000 0.409 19 Q N 0.927 120.726 119.800 -0.001 0.000 2.452 19 Q HA -0.176 4.164 4.340 -0.000 0.000 0.318 19 Q C -1.100 174.899 176.000 -0.002 0.000 1.386 19 Q CA 0.327 56.129 55.803 -0.002 0.000 0.872 19 Q CB -1.217 27.520 28.738 -0.002 0.000 1.151 19 Q HN 0.349 nan 8.270 nan 0.000 0.417 20 L N 0.687 121.909 121.223 -0.002 0.000 2.533 20 L HA 0.470 4.810 4.340 -0.000 0.000 0.239 20 L C 0.763 177.632 176.870 -0.002 0.000 1.376 20 L CA 0.758 55.597 54.840 -0.002 0.000 1.240 20 L CB -0.503 41.556 42.059 -0.001 0.000 1.487 20 L HN 0.445 nan 8.230 nan 0.000 0.419 21 A N -0.394 122.425 122.820 -0.002 0.000 2.301 21 A HA 0.511 4.831 4.320 -0.000 0.000 0.312 21 A C 1.512 179.095 177.584 -0.002 0.000 1.182 21 A CA 0.131 52.166 52.037 -0.002 0.000 0.826 21 A CB 0.411 19.410 19.000 -0.003 0.000 1.134 21 A HN 0.664 nan 8.150 nan 0.000 0.501 22 T N 0.497 115.050 114.554 -0.002 0.000 2.565 22 T HA -0.115 4.235 4.350 -0.000 0.000 0.265 22 T C 0.613 175.312 174.700 -0.002 0.000 1.082 22 T CA 1.858 63.957 62.100 -0.002 0.000 1.173 22 T CB -0.393 68.474 68.868 -0.002 0.000 0.864 22 T HN 0.775 nan 8.240 nan 0.000 0.425 23 K N -1.182 119.217 120.400 -0.002 0.000 2.931 23 K HA 0.443 4.763 4.320 -0.000 0.000 0.321 23 K C -0.417 176.181 176.600 -0.003 0.000 1.191 23 K CA 0.013 56.299 56.287 -0.003 0.000 0.954 23 K CB 0.516 33.015 32.500 -0.002 0.000 1.350 23 K HN 0.131 nan 8.250 nan 0.000 0.396 24 A N 1.202 124.020 122.820 -0.004 0.000 2.276 24 A HA 0.486 4.806 4.320 -0.000 0.000 0.212 24 A C 0.436 178.018 177.584 -0.004 0.000 1.230 24 A CA 1.528 53.562 52.037 -0.005 0.000 0.844 24 A CB -0.244 18.752 19.000 -0.007 0.000 0.860 24 A HN 0.662 nan 8.150 nan 0.000 0.486 25 A N -1.154 121.665 122.820 -0.002 0.000 4.504 25 A HA 0.917 5.237 4.320 -0.000 0.000 0.202 25 A C -0.313 177.270 177.584 -0.001 0.000 0.770 25 A CA -0.347 51.689 52.037 -0.001 0.000 0.714 25 A CB 0.769 19.768 19.000 -0.001 0.000 1.741 25 A HN 0.376 nan 8.150 nan 0.000 0.888 26 R N -1.828 118.671 120.500 -0.001 0.000 2.829 26 R HA 0.421 4.761 4.340 -0.000 0.000 0.284 26 R C -0.896 175.404 176.300 -0.001 0.000 1.006 26 R CA 0.062 56.162 56.100 -0.001 0.000 0.844 26 R CB -0.031 30.269 30.300 -0.000 0.000 1.309 26 R HN 0.982 nan 8.270 nan 0.000 0.494 27 K N 0.265 120.665 120.400 -0.001 0.000 2.498 27 K HA -0.304 4.016 4.320 -0.000 0.000 0.168 27 K C 0.153 176.752 176.600 -0.001 0.000 1.439 27 K CA 1.484 57.771 56.287 -0.001 0.000 0.793 27 K CB -1.316 31.184 32.500 -0.001 0.000 0.600 27 K HN 0.817 nan 8.250 nan 0.000 0.992 28 S N -0.682 115.017 115.700 -0.001 0.000 2.356 28 S HA -0.212 4.258 4.470 -0.000 0.000 0.584 28 S C 0.374 174.973 174.600 -0.002 0.000 3.480 28 S CA 1.644 59.843 58.200 -0.001 0.000 3.739 28 S CB -0.367 62.832 63.200 -0.001 0.000 0.479 28 S HN 1.271 nan 8.310 nan 0.000 1.720 29 A N -0.011 122.808 122.820 -0.002 0.000 2.602 29 A HA 0.513 4.833 4.320 -0.000 0.000 0.238 29 A C -2.187 175.396 177.584 -0.002 0.000 0.863 29 A CA -0.073 51.963 52.037 -0.002 0.000 1.148 29 A CB 0.344 19.343 19.000 -0.002 0.000 1.227 29 A HN 0.497 nan 8.150 nan 0.000 0.460 30 P HA 0.194 nan 4.420 nan 0.000 0.286 30 P C 0.759 178.058 177.300 -0.003 0.000 1.577 30 P CA 0.766 63.864 63.100 -0.003 0.000 0.805 30 P CB 0.015 31.713 31.700 -0.003 0.000 1.706 31 A N 0.193 123.011 122.820 -0.003 0.000 2.412 31 A HA 0.147 4.467 4.320 -0.000 0.000 0.253 31 A C 0.834 178.416 177.584 -0.003 0.000 1.334 31 A CA -0.055 51.980 52.037 -0.003 0.000 0.929 31 A CB -0.836 18.163 19.000 -0.003 0.000 0.983 31 A HN 0.291 nan 8.150 nan 0.000 0.508 32 T N -3.422 111.130 114.554 -0.003 0.000 2.738 32 T HA 0.615 4.965 4.350 -0.000 0.000 0.298 32 T C 0.708 175.406 174.700 -0.004 0.000 0.962 32 T CA 0.257 62.355 62.100 -0.003 0.000 0.972 32 T CB 1.168 70.034 68.868 -0.003 0.000 0.928 32 T HN 1.028 nan 8.240 nan 0.000 0.474 33 G N 1.785 110.582 108.800 -0.004 0.000 3.957 33 G HA2 0.391 4.351 3.960 -0.000 0.000 0.131 33 G HA3 0.391 4.351 3.960 -0.000 0.000 0.131 33 G C 0.575 175.472 174.900 -0.004 0.000 2.236 33 G CA 0.114 45.212 45.100 -0.004 0.000 1.096 33 G HN 1.988 nan 8.290 nan 0.000 0.322 34 G N -0.793 108.005 108.800 -0.005 0.000 2.245 34 G HA2 0.260 4.220 3.960 -0.000 0.000 0.130 34 G HA3 0.260 4.220 3.960 -0.000 0.000 0.130 34 G C -0.287 174.609 174.900 -0.006 0.000 1.040 34 G CA 0.294 45.391 45.100 -0.005 0.000 0.713 34 G HN 1.503 nan 8.290 nan 0.000 0.488 35 V N 0.537 120.447 119.914 -0.006 0.000 2.378 35 V HA 0.564 4.684 4.120 -0.000 0.000 0.288 35 V C 0.869 176.958 176.094 -0.008 0.000 1.016 35 V CA 0.134 62.429 62.300 -0.008 0.000 0.840 35 V CB 1.481 33.298 31.823 -0.010 0.000 0.994 35 V HN 0.582 nan 8.190 nan 0.000 0.431 36 K N 3.151 123.546 120.400 -0.008 0.000 2.266 36 K HA 0.374 4.694 4.320 -0.000 0.000 0.209 36 K C 0.433 177.027 176.600 -0.010 0.000 1.065 36 K CA -0.090 56.193 56.287 -0.007 0.000 0.946 36 K CB -0.108 32.389 32.500 -0.005 0.000 1.069 36 K HN 0.232 nan 8.250 nan 0.000 0.472 37 K N 2.653 123.046 120.400 -0.012 0.000 5.728 37 K HA -0.086 4.234 4.320 -0.000 0.000 0.427 37 K C -2.355 174.235 176.600 -0.016 0.000 1.056 37 K CA 0.495 56.772 56.287 -0.018 0.000 1.274 37 K CB -1.220 31.265 32.500 -0.026 0.000 1.831 37 K HN 0.549 nan 8.250 nan 0.000 0.384 38 P HA -0.078 nan 4.420 nan 0.000 0.267 38 P C -0.260 177.046 177.300 0.010 0.000 1.201 38 P CA 0.058 63.163 63.100 0.008 0.000 0.775 38 P CB 0.404 32.109 31.700 0.008 0.000 0.854 39 H N 1.525 120.538 119.070 -0.094 0.000 2.803 39 H HA 0.284 4.840 4.556 0.000 0.000 0.330 39 H C 0.160 175.376 175.328 -0.187 0.000 1.057 39 H CA -0.256 55.698 56.048 -0.157 0.000 1.458 39 H CB 0.490 30.132 29.762 -0.200 0.000 1.470 39 H HN 0.310 nan 8.280 nan 0.000 0.560 40 R N 4.830 125.140 120.500 -0.317 0.000 2.514 40 R HA 0.193 4.533 4.340 -0.000 0.000 0.296 40 R C -1.490 174.657 176.300 -0.255 0.000 1.012 40 R CA -0.739 55.276 56.100 -0.141 0.000 0.897 40 R CB 0.666 30.916 30.300 -0.082 0.000 1.184 40 R HN 0.546 nan 8.270 nan 0.000 0.440 41 Y N 2.492 122.847 120.300 0.092 0.000 2.397 41 Y HA 0.196 4.746 4.550 0.000 0.000 0.335 41 Y C 0.950 176.853 175.900 0.006 0.000 1.213 41 Y CA 0.196 58.334 58.100 0.064 0.000 1.391 41 Y CB 0.680 39.203 38.460 0.106 0.000 1.293 41 Y HN 0.334 nan 8.280 nan 0.000 0.557 42 R N 4.017 124.620 120.500 0.171 0.000 2.582 42 R HA 0.203 4.543 4.340 -0.000 0.000 0.271 42 R C -2.313 174.036 176.300 0.082 0.000 1.078 42 R CA -1.761 54.389 56.100 0.083 0.000 1.127 42 R CB -0.213 30.119 30.300 0.053 0.000 1.038 42 R HN 0.417 nan 8.270 nan 0.000 0.500 43 P HA -0.052 nan 4.420 nan 0.000 0.262 43 P C 0.429 177.744 177.300 0.025 0.000 1.199 43 P CA 0.709 63.831 63.100 0.037 0.000 0.763 43 P CB 0.752 32.467 31.700 0.024 0.000 0.790 44 G N 2.856 111.666 108.800 0.017 0.000 2.253 44 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.209 44 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.209 44 G C 1.069 175.963 174.900 -0.011 0.000 0.997 44 G CA 0.333 45.434 45.100 0.001 0.000 0.640 44 G HN 0.440 nan 8.290 nan 0.000 0.496 45 T N 0.887 115.438 114.554 -0.004 0.000 2.851 45 T HA 0.072 4.422 4.350 -0.000 0.000 0.262 45 T C 2.487 177.109 174.700 -0.130 0.000 1.043 45 T CA 1.784 63.855 62.100 -0.048 0.000 1.140 45 T CB -0.036 68.832 68.868 0.001 0.000 0.872 45 T HN 0.271 nan 8.240 nan 0.000 0.446 46 V N 1.719 121.565 119.914 -0.114 0.000 2.453 46 V HA -0.035 4.085 4.120 -0.000 0.000 0.247 46 V C 2.873 178.916 176.094 -0.084 0.000 1.048 46 V CA 1.386 63.601 62.300 -0.142 0.000 1.049 46 V CB -1.144 30.636 31.823 -0.072 0.000 0.672 46 V HN 0.477 nan 8.190 nan 0.000 0.457 47 A N -0.027 122.765 122.820 -0.047 0.000 1.902 47 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 47 A C 2.239 179.801 177.584 -0.038 0.000 1.181 47 A CA 1.740 53.759 52.037 -0.031 0.000 0.623 47 A CB -0.524 18.462 19.000 -0.023 0.000 0.818 47 A HN 0.484 nan 8.150 nan 0.000 0.443 48 L N -1.243 119.951 121.223 -0.048 0.000 2.093 48 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 48 L C 2.838 179.669 176.870 -0.065 0.000 1.085 48 L CA 1.347 56.159 54.840 -0.047 0.000 0.755 48 L CB -0.431 41.602 42.059 -0.044 0.000 0.904 48 L HN 0.441 nan 8.230 nan 0.000 0.435 49 R N 0.521 120.962 120.500 -0.097 0.000 2.081 49 R HA -0.203 4.137 4.340 -0.000 0.000 0.235 49 R C 2.008 178.236 176.300 -0.121 0.000 1.131 49 R CA 1.731 57.756 56.100 -0.125 0.000 0.960 49 R CB -0.081 30.112 30.300 -0.178 0.000 0.856 49 R HN 0.446 nan 8.270 nan 0.000 0.436 50 E N 0.080 120.227 120.200 -0.088 0.000 2.106 50 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 50 E C 2.051 178.646 176.600 -0.008 0.000 0.984 50 E CA 1.222 57.582 56.400 -0.066 0.000 0.806 50 E CB -0.064 29.672 29.700 0.060 0.000 0.750 50 E HN 0.389 nan 8.360 nan 0.000 0.458 51 I N 0.775 121.348 120.570 0.005 0.000 2.226 51 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 51 I C 2.368 178.479 176.117 -0.009 0.000 1.100 51 I CA 1.259 62.571 61.300 0.020 0.000 1.374 51 I CB -0.217 37.781 38.000 -0.003 0.000 1.057 51 I HN 0.028 nan 8.210 nan 0.000 0.413 52 R N 0.099 120.569 120.500 -0.050 0.000 2.115 52 R HA -0.104 4.236 4.340 -0.000 0.000 0.226 52 R C 2.436 178.680 176.300 -0.093 0.000 1.100 52 R CA 0.824 56.889 56.100 -0.059 0.000 0.980 52 R CB -0.301 29.961 30.300 -0.064 0.000 0.875 52 R HN 0.333 nan 8.270 nan 0.000 0.445 53 R N 0.177 120.574 120.500 -0.171 0.000 2.062 53 R HA -0.150 4.190 4.340 -0.000 0.000 0.231 53 R C 1.483 177.617 176.300 -0.277 0.000 1.136 53 R CA 1.573 57.502 56.100 -0.286 0.000 0.948 53 R CB -0.202 29.806 30.300 -0.487 0.000 0.845 53 R HN 0.189 nan 8.270 nan 0.000 0.430 54 Y N 0.965 121.243 120.300 -0.037 0.000 2.373 54 Y HA -0.013 4.537 4.550 -0.000 0.000 0.293 54 Y C 2.185 178.068 175.900 -0.027 0.000 1.129 54 Y CA 0.905 58.985 58.100 -0.033 0.000 1.226 54 Y CB -0.143 38.294 38.460 -0.039 0.000 1.000 54 Y HN 0.186 nan 8.280 nan 0.000 0.549 55 Q N -0.024 119.826 119.800 0.084 0.000 2.488 55 Q HA -0.128 4.212 4.340 -0.000 0.000 0.211 55 Q C 1.890 177.904 176.000 0.023 0.000 0.967 55 Q CA 0.710 56.541 55.803 0.047 0.000 0.926 55 Q CB 0.075 28.828 28.738 0.024 0.000 0.992 55 Q HN 0.414 nan 8.270 nan 0.000 0.506 56 K N 0.472 120.876 120.400 0.006 0.000 2.352 56 K HA 0.026 4.346 4.320 -0.000 0.000 0.194 56 K C 0.336 176.937 176.600 0.002 0.000 1.038 56 K CA 0.263 56.545 56.287 -0.008 0.000 1.023 56 K CB 0.597 33.077 32.500 -0.034 0.000 0.840 56 K HN 0.085 nan 8.250 nan 0.000 0.519 57 S N -0.999 114.715 115.700 0.024 0.000 2.747 57 S HA 0.226 4.696 4.470 -0.000 0.000 0.300 57 S C 0.649 175.277 174.600 0.046 0.000 1.121 57 S CA -0.362 57.858 58.200 0.034 0.000 0.995 57 S CB 1.516 64.744 63.200 0.047 0.000 1.113 57 S HN 0.169 nan 8.310 nan 0.000 0.547 58 T N -3.065 111.510 114.554 0.034 0.000 2.975 58 T HA 0.239 4.589 4.350 -0.000 0.000 0.261 58 T C -0.012 174.697 174.700 0.016 0.000 0.984 58 T CA -0.194 61.920 62.100 0.023 0.000 0.911 58 T CB -0.636 68.239 68.868 0.011 0.000 1.127 58 T HN 0.758 nan 8.240 nan 0.000 0.514 59 E N 2.296 122.511 120.200 0.025 0.000 2.437 59 E HA 0.356 4.706 4.350 -0.000 0.000 0.263 59 E C -0.276 176.319 176.600 -0.008 0.000 1.030 59 E CA -0.444 55.963 56.400 0.011 0.000 0.934 59 E CB 0.195 29.910 29.700 0.026 0.000 0.943 59 E HN 0.359 nan 8.360 nan 0.000 0.444 60 L N 2.624 123.825 121.223 -0.036 0.000 2.485 60 L HA -0.050 4.290 4.340 -0.000 0.000 0.275 60 L C 0.916 177.742 176.870 -0.074 0.000 1.207 60 L CA 0.098 54.893 54.840 -0.075 0.000 0.855 60 L CB 0.182 42.177 42.059 -0.106 0.000 1.114 60 L HN 0.657 nan 8.230 nan 0.000 0.485 61 L N 3.558 124.718 121.223 -0.106 0.000 2.556 61 L HA 0.246 4.586 4.340 -0.000 0.000 0.226 61 L C 0.557 177.365 176.870 -0.104 0.000 1.089 61 L CA 0.079 54.840 54.840 -0.131 0.000 0.864 61 L CB 0.166 42.104 42.059 -0.202 0.000 1.067 61 L HN 0.479 nan 8.230 nan 0.000 0.477 62 I N 0.402 120.915 120.570 -0.096 0.000 2.428 62 I HA 0.141 4.311 4.170 -0.000 0.000 0.289 62 I C 0.599 176.701 176.117 -0.025 0.000 1.019 62 I CA -0.496 60.776 61.300 -0.046 0.000 1.351 62 I CB 1.048 39.023 38.000 -0.042 0.000 1.412 62 I HN 0.047 nan 8.210 nan 0.000 0.513 63 R N 4.356 124.864 120.500 0.014 0.000 2.570 63 R HA 0.008 4.348 4.340 -0.000 0.000 0.277 63 R C 1.131 177.465 176.300 0.057 0.000 1.039 63 R CA -0.254 55.861 56.100 0.025 0.000 1.065 63 R CB 0.601 30.918 30.300 0.028 0.000 0.964 63 R HN 0.468 nan 8.270 nan 0.000 0.428 64 K N 2.273 122.698 120.400 0.042 0.000 1.987 64 K HA -0.211 4.109 4.320 -0.000 0.000 0.216 64 K C 1.788 178.444 176.600 0.094 0.000 1.051 64 K CA 1.469 57.795 56.287 0.066 0.000 0.942 64 K CB -0.537 31.985 32.500 0.036 0.000 0.722 64 K HN 0.419 nan 8.250 nan 0.000 0.444 65 L N 1.700 122.955 121.223 0.055 0.000 2.012 65 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 65 L C -1.059 175.831 176.870 0.033 0.000 1.073 65 L CA 1.896 56.758 54.840 0.036 0.000 0.748 65 L CB -1.472 40.599 42.059 0.020 0.000 0.891 65 L HN 0.088 nan 8.230 nan 0.000 0.431 66 P HA -0.198 nan 4.420 nan 0.000 0.215 66 P C 1.677 178.995 177.300 0.031 0.000 1.153 66 P CA 1.414 64.533 63.100 0.032 0.000 0.853 66 P CB -0.218 31.511 31.700 0.048 0.000 0.788 67 F N 0.563 120.489 119.950 -0.039 0.000 2.102 67 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 67 F C 2.483 178.235 175.800 -0.080 0.000 1.105 67 F CA 1.680 59.651 58.000 -0.049 0.000 1.239 67 F CB -0.830 38.146 39.000 -0.041 0.000 0.991 67 F HN -0.127 nan 8.300 nan 0.000 0.474 68 Q N 0.128 119.920 119.800 -0.014 0.000 2.112 68 Q HA -0.248 4.092 4.340 -0.000 0.000 0.206 68 Q C 2.399 178.253 176.000 -0.243 0.000 0.987 68 Q CA 1.873 57.588 55.803 -0.146 0.000 0.858 68 Q CB -0.160 28.546 28.738 -0.054 0.000 0.905 68 Q HN 0.413 nan 8.270 nan 0.000 0.420 69 R N -0.172 120.229 120.500 -0.165 0.000 2.096 69 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 69 R C 2.385 178.565 176.300 -0.200 0.000 1.127 69 R CA 1.124 57.136 56.100 -0.148 0.000 0.968 69 R CB -0.353 29.895 30.300 -0.086 0.000 0.861 69 R HN 0.275 nan 8.270 nan 0.000 0.440 70 L N 0.716 121.777 121.223 -0.270 0.000 2.083 70 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 70 L C 2.012 178.667 176.870 -0.359 0.000 1.083 70 L CA 1.537 56.197 54.840 -0.299 0.000 0.752 70 L CB -0.242 41.602 42.059 -0.358 0.000 0.899 70 L HN -0.116 nan 8.230 nan 0.000 0.433 71 V N -0.282 119.324 119.914 -0.513 0.000 2.427 71 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 71 V C 2.698 178.566 176.094 -0.378 0.000 1.051 71 V CA 1.848 63.856 62.300 -0.487 0.000 1.048 71 V CB -0.609 30.845 31.823 -0.615 0.000 0.666 71 V HN 0.440 nan 8.190 nan 0.000 0.456 72 R N -0.184 120.104 120.500 -0.353 0.000 2.115 72 R HA -0.159 4.181 4.340 -0.000 0.000 0.230 72 R C 2.362 178.624 176.300 -0.063 0.000 1.111 72 R CA 1.502 57.486 56.100 -0.194 0.000 0.976 72 R CB -0.214 29.993 30.300 -0.155 0.000 0.870 72 R HN 0.651 nan 8.270 nan 0.000 0.445 73 E N 1.015 121.162 120.200 -0.090 0.000 2.072 73 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 73 E C 1.813 178.399 176.600 -0.023 0.000 0.985 73 E CA 1.075 57.447 56.400 -0.048 0.000 0.801 73 E CB 0.030 29.691 29.700 -0.064 0.000 0.750 73 E HN 0.267 nan 8.360 nan 0.000 0.452 74 I N 1.023 121.562 120.570 -0.050 0.000 2.202 74 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 74 I C 2.609 178.757 176.117 0.052 0.000 1.091 74 I CA 0.992 62.281 61.300 -0.019 0.000 1.368 74 I CB -0.310 37.650 38.000 -0.067 0.000 1.058 74 I HN 0.188 nan 8.210 nan 0.000 0.410 75 A N 0.094 122.965 122.820 0.084 0.000 1.883 75 A HA -0.332 3.988 4.320 -0.000 0.000 0.217 75 A C 2.319 180.025 177.584 0.204 0.000 1.186 75 A CA 2.154 54.317 52.037 0.209 0.000 0.624 75 A CB -0.897 18.349 19.000 0.409 0.000 0.822 75 A HN 0.526 nan 8.150 nan 0.000 0.444 76 Q N -0.730 119.155 119.800 0.142 0.000 2.135 76 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 76 Q C 0.980 177.034 176.000 0.090 0.000 0.981 76 Q CA 1.800 57.665 55.803 0.103 0.000 0.856 76 Q CB -0.199 28.578 28.738 0.065 0.000 0.902 76 Q HN 0.596 nan 8.270 nan 0.000 0.425 77 D N -0.717 119.740 120.400 0.096 0.000 2.350 77 D HA -0.101 4.539 4.640 -0.000 0.000 0.216 77 D C 1.066 177.459 176.300 0.155 0.000 0.968 77 D CA 0.578 54.633 54.000 0.092 0.000 0.894 77 D CB 0.046 40.890 40.800 0.073 0.000 0.909 77 D HN 0.290 nan 8.370 nan 0.000 0.520 78 F N 0.530 120.486 119.950 0.010 0.000 2.500 78 F HA 0.201 4.728 4.527 -0.000 0.000 0.285 78 F C 0.308 176.110 175.800 0.004 0.000 1.088 78 F CA 0.231 58.234 58.000 0.006 0.000 1.432 78 F CB 0.655 39.660 39.000 0.009 0.000 1.131 78 F HN -0.338 nan 8.300 nan 0.000 0.582 79 K N 0.651 121.076 120.400 0.042 0.000 2.571 79 K HA 0.287 4.607 4.320 -0.000 0.000 0.252 79 K C -0.842 175.764 176.600 0.010 0.000 0.956 79 K CA -0.365 55.883 56.287 -0.065 0.000 0.822 79 K CB 1.100 33.548 32.500 -0.087 0.000 1.286 79 K HN 0.076 nan 8.250 nan 0.000 0.439 80 T N 1.066 115.610 114.554 -0.016 0.000 2.828 80 T HA 0.240 4.590 4.350 -0.000 0.000 0.290 80 T C -0.318 174.385 174.700 0.005 0.000 1.019 80 T CA -0.013 62.090 62.100 0.004 0.000 1.031 80 T CB 0.352 69.215 68.868 -0.009 0.000 1.001 80 T HN 0.734 nan 8.240 nan 0.000 0.531 81 D N -0.535 119.875 120.400 0.018 0.000 2.945 81 D HA -0.136 4.504 4.640 -0.000 0.000 0.225 81 D C -0.297 176.010 176.300 0.012 0.000 1.158 81 D CA 0.467 54.476 54.000 0.014 0.000 0.805 81 D CB -1.504 39.294 40.800 -0.003 0.000 1.098 81 D HN 0.543 nan 8.370 nan 0.000 0.426 82 L N 0.044 121.285 121.223 0.031 0.000 2.375 82 L HA 0.407 4.747 4.340 -0.000 0.000 0.271 82 L C 1.314 178.204 176.870 0.032 0.000 1.107 82 L CA -0.334 54.498 54.840 -0.013 0.000 0.806 82 L CB 1.041 43.074 42.059 -0.044 0.000 1.146 82 L HN -0.219 nan 8.230 nan 0.000 0.447 83 R N 1.411 121.881 120.500 -0.051 0.000 2.828 83 R HA 0.664 5.004 4.340 -0.000 0.000 0.264 83 R C -1.510 174.736 176.300 -0.090 0.000 1.022 83 R CA -0.764 55.358 56.100 0.037 0.000 1.021 83 R CB 1.898 32.207 30.300 0.016 0.000 1.163 83 R HN 0.271 nan 8.270 nan 0.000 0.494 84 F N 0.437 120.395 119.950 0.015 0.000 2.556 84 F HA 0.273 4.800 4.527 0.000 0.000 0.314 84 F C 0.183 175.995 175.800 0.019 0.000 1.106 84 F CA -0.778 57.233 58.000 0.018 0.000 0.911 84 F CB 2.095 41.106 39.000 0.019 0.000 1.190 84 F HN 0.203 nan 8.300 nan 0.000 0.448 85 Q N 1.068 120.973 119.800 0.175 0.000 2.340 85 Q HA 0.203 4.543 4.340 -0.000 0.000 0.249 85 Q C 0.971 177.061 176.000 0.151 0.000 0.957 85 Q CA 0.119 55.994 55.803 0.120 0.000 0.882 85 Q CB 1.184 29.967 28.738 0.075 0.000 1.235 85 Q HN 0.846 nan 8.270 nan 0.000 0.439 86 S N 0.264 116.027 115.700 0.105 0.000 2.402 86 S HA -0.191 4.279 4.470 -0.000 0.000 0.229 86 S C 1.929 176.583 174.600 0.090 0.000 1.021 86 S CA 1.263 59.518 58.200 0.092 0.000 0.974 86 S CB -0.337 62.900 63.200 0.063 0.000 0.800 86 S HN 0.725 nan 8.310 nan 0.000 0.484 87 S N 2.436 118.183 115.700 0.079 0.000 2.447 87 S HA 0.152 4.622 4.470 -0.000 0.000 0.233 87 S C 1.960 176.616 174.600 0.094 0.000 1.006 87 S CA 0.603 58.845 58.200 0.069 0.000 0.957 87 S CB -0.682 62.549 63.200 0.051 0.000 0.773 87 S HN 0.708 nan 8.310 nan 0.000 0.507 88 A N 1.479 124.381 122.820 0.136 0.000 1.930 88 A HA 0.132 4.452 4.320 -0.000 0.000 0.217 88 A C 2.343 180.050 177.584 0.204 0.000 1.175 88 A CA 1.437 53.585 52.037 0.184 0.000 0.627 88 A CB -0.918 18.240 19.000 0.263 0.000 0.815 88 A HN 0.468 nan 8.150 nan 0.000 0.443 89 V N -0.226 119.796 119.914 0.180 0.000 2.427 89 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 89 V C 2.585 178.770 176.094 0.151 0.000 1.051 89 V CA 1.723 64.100 62.300 0.128 0.000 1.048 89 V CB -0.666 31.186 31.823 0.048 0.000 0.666 89 V HN 0.470 nan 8.190 nan 0.000 0.456 90 M N -0.019 119.638 119.600 0.096 0.000 2.229 90 M HA -0.036 4.444 4.480 -0.000 0.000 0.264 90 M C 2.397 178.715 176.300 0.031 0.000 1.063 90 M CA 1.901 57.228 55.300 0.045 0.000 1.114 90 M CB -1.366 31.253 32.600 0.031 0.000 1.387 90 M HN 0.408 nan 8.290 nan 0.000 0.420 91 A N 0.453 123.310 122.820 0.062 0.000 1.877 91 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 91 A C 2.278 179.900 177.584 0.063 0.000 1.186 91 A CA 1.320 53.389 52.037 0.053 0.000 0.620 91 A CB -0.925 18.114 19.000 0.066 0.000 0.822 91 A HN 0.461 nan 8.150 nan 0.000 0.443 92 L N -1.050 120.247 121.223 0.123 0.000 2.083 92 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 92 L C 2.883 179.836 176.870 0.139 0.000 1.083 92 L CA 1.772 56.723 54.840 0.186 0.000 0.752 92 L CB -0.446 41.783 42.059 0.282 0.000 0.899 92 L HN 0.536 nan 8.230 nan 0.000 0.433 93 Q N -0.369 119.409 119.800 -0.038 0.000 2.123 93 Q HA -0.170 4.170 4.340 -0.000 0.000 0.199 93 Q C 2.088 177.902 176.000 -0.311 0.000 0.966 93 Q CA 1.001 56.448 55.803 -0.594 0.000 0.845 93 Q CB 0.238 28.495 28.738 -0.802 0.000 0.907 93 Q HN 0.453 nan 8.270 nan 0.000 0.439 94 E N -0.110 120.005 120.200 -0.141 0.000 2.152 94 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 94 E C 1.757 178.334 176.600 -0.040 0.000 0.983 94 E CA 0.938 57.288 56.400 -0.083 0.000 0.818 94 E CB -0.005 29.671 29.700 -0.041 0.000 0.758 94 E HN 0.375 nan 8.360 nan 0.000 0.467 95 A N 0.994 123.807 122.820 -0.012 0.000 1.968 95 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 95 A C 2.432 180.051 177.584 0.058 0.000 1.169 95 A CA 1.275 53.328 52.037 0.026 0.000 0.638 95 A CB -0.188 18.831 19.000 0.031 0.000 0.812 95 A HN 0.106 nan 8.150 nan 0.000 0.446 96 S N -0.209 115.514 115.700 0.038 0.000 2.371 96 S HA -0.101 4.369 4.470 -0.000 0.000 0.224 96 S C 1.803 176.454 174.600 0.084 0.000 1.029 96 S CA 1.240 59.501 58.200 0.101 0.000 0.978 96 S CB -0.230 63.060 63.200 0.149 0.000 0.833 96 S HN 0.683 nan 8.310 nan 0.000 0.466 97 E N 1.343 121.522 120.200 -0.034 0.000 2.152 97 E HA -0.008 4.342 4.350 -0.000 0.000 0.192 97 E C 2.266 178.872 176.600 0.010 0.000 0.983 97 E CA 0.825 57.207 56.400 -0.030 0.000 0.818 97 E CB -0.190 29.450 29.700 -0.100 0.000 0.758 97 E HN 0.488 nan 8.360 nan 0.000 0.467 98 A N 0.833 123.666 122.820 0.022 0.000 1.969 98 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 98 A C 1.984 179.595 177.584 0.045 0.000 1.169 98 A CA 1.081 53.136 52.037 0.030 0.000 0.635 98 A CB -0.579 18.440 19.000 0.032 0.000 0.810 98 A HN 0.390 nan 8.150 nan 0.000 0.445 99 Y N 0.485 120.767 120.300 -0.029 0.000 2.220 99 Y HA -0.083 4.467 4.550 0.000 0.000 0.291 99 Y C 1.869 177.728 175.900 -0.068 0.000 1.129 99 Y CA 1.681 59.756 58.100 -0.041 0.000 1.161 99 Y CB -0.281 38.157 38.460 -0.037 0.000 0.997 99 Y HN 0.195 nan 8.280 nan 0.000 0.522 100 L N -1.014 120.103 121.223 -0.176 0.000 2.046 100 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 100 L C 2.380 179.123 176.870 -0.212 0.000 1.077 100 L CA 1.160 55.812 54.840 -0.313 0.000 0.747 100 L CB -0.849 41.165 42.059 -0.076 0.000 0.896 100 L HN 0.116 nan 8.230 nan 0.000 0.432 101 V N 0.414 120.324 119.914 -0.007 0.000 2.287 101 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 101 V C 2.649 178.742 176.094 -0.001 0.000 1.053 101 V CA 2.126 64.478 62.300 0.086 0.000 1.027 101 V CB -1.380 30.470 31.823 0.045 0.000 0.646 101 V HN 0.589 nan 8.190 nan 0.000 0.447 102 G N -0.302 108.436 108.800 -0.103 0.000 2.418 102 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 102 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 102 G C 1.581 176.367 174.900 -0.190 0.000 1.158 102 G CA 1.177 46.202 45.100 -0.124 0.000 0.771 102 G HN 0.455 nan 8.290 nan 0.000 0.545 103 L N -0.590 120.403 121.223 -0.384 0.000 2.056 103 L HA 0.213 4.553 4.340 -0.000 0.000 0.207 103 L C 2.422 179.134 176.870 -0.263 0.000 1.078 103 L CA 1.374 55.957 54.840 -0.429 0.000 0.749 103 L CB -0.562 41.059 42.059 -0.729 0.000 0.901 103 L HN 0.146 nan 8.230 nan 0.000 0.433 104 F N 0.579 120.443 119.950 -0.143 0.000 2.216 104 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 104 F C 2.393 178.153 175.800 -0.066 0.000 1.085 104 F CA 1.433 59.381 58.000 -0.087 0.000 1.326 104 F CB -0.652 38.303 39.000 -0.074 0.000 1.027 104 F HN 0.253 nan 8.300 nan 0.000 0.497 105 E N -0.156 120.109 120.200 0.108 0.000 2.072 105 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 105 E C 1.702 178.317 176.600 0.025 0.000 0.985 105 E CA 1.389 57.820 56.400 0.052 0.000 0.801 105 E CB -0.225 29.488 29.700 0.021 0.000 0.750 105 E HN 0.313 nan 8.360 nan 0.000 0.452 106 D N 0.269 120.663 120.400 -0.012 0.000 2.117 106 D HA -0.097 4.543 4.640 -0.000 0.000 0.198 106 D C 1.986 178.284 176.300 -0.004 0.000 0.982 106 D CA 1.245 55.231 54.000 -0.024 0.000 0.828 106 D CB -0.519 40.247 40.800 -0.056 0.000 0.967 106 D HN 0.063 nan 8.370 nan 0.000 0.464 107 T N 0.820 115.380 114.554 0.011 0.000 2.759 107 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 107 T C 1.725 176.465 174.700 0.066 0.000 1.042 107 T CA 1.303 63.430 62.100 0.045 0.000 1.140 107 T CB -0.289 68.635 68.868 0.094 0.000 0.864 107 T HN 0.060 nan 8.240 nan 0.000 0.455 108 N N 0.930 119.676 118.700 0.076 0.000 2.120 108 N HA 0.013 4.753 4.740 -0.000 0.000 0.188 108 N C 1.681 177.218 175.510 0.045 0.000 1.024 108 N CA 1.008 54.093 53.050 0.057 0.000 0.852 108 N CB -0.449 38.067 38.487 0.049 0.000 1.003 108 N HN 0.351 nan 8.380 nan 0.000 0.424 109 L N -0.644 120.600 121.223 0.035 0.000 2.141 109 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 109 L C 2.264 179.163 176.870 0.049 0.000 1.094 109 L CA 0.538 55.397 54.840 0.033 0.000 0.763 109 L CB -0.305 41.758 42.059 0.007 0.000 0.908 109 L HN 0.297 nan 8.230 nan 0.000 0.437 110 C N -0.442 118.880 119.300 0.037 0.000 2.440 110 C HA -0.070 4.390 4.460 -0.000 0.000 0.278 110 C C 3.116 178.168 174.990 0.103 0.000 1.295 110 C CA 0.678 59.728 59.018 0.054 0.000 1.738 110 C CB -0.882 26.873 27.740 0.025 0.000 1.987 110 C HN 0.610 nan 8.230 nan 0.000 0.492 111 A N 0.599 123.464 122.820 0.075 0.000 1.873 111 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 111 A C 1.988 179.612 177.584 0.066 0.000 1.186 111 A CA 1.511 53.586 52.037 0.064 0.000 0.616 111 A CB -0.594 18.435 19.000 0.048 0.000 0.823 111 A HN 0.566 nan 8.150 nan 0.000 0.442 112 I N -1.195 119.417 120.570 0.069 0.000 2.286 112 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 112 I C 2.458 178.622 176.117 0.078 0.000 1.115 112 I CA 1.710 63.045 61.300 0.058 0.000 1.392 112 I CB -0.438 37.593 38.000 0.052 0.000 1.065 112 I HN 0.546 nan 8.210 nan 0.000 0.418 113 H N 1.352 120.426 119.070 0.006 0.000 2.387 113 H HA -0.109 4.447 4.556 0.000 0.000 0.299 113 H C 2.000 177.331 175.328 0.005 0.000 1.099 113 H CA 1.592 57.643 56.048 0.005 0.000 1.315 113 H CB 0.058 29.823 29.762 0.005 0.000 1.380 113 H HN 0.307 nan 8.280 nan 0.000 0.513 114 A N 0.150 122.988 122.820 0.029 0.000 2.259 114 A HA 0.087 4.407 4.320 -0.000 0.000 0.208 114 A C 0.719 178.277 177.584 -0.043 0.000 1.201 114 A CA 0.521 52.539 52.037 -0.032 0.000 0.824 114 A CB -0.275 18.743 19.000 0.030 0.000 0.838 114 A HN 0.555 nan 8.150 nan 0.000 0.485 115 K N -1.348 119.028 120.400 -0.040 0.000 3.230 115 K HA -0.172 4.148 4.320 -0.000 0.000 0.285 115 K C -0.064 176.530 176.600 -0.010 0.000 1.196 115 K CA 0.964 57.234 56.287 -0.029 0.000 0.838 115 K CB -1.308 31.167 32.500 -0.043 0.000 1.262 115 K HN 0.641 nan 8.250 nan 0.000 0.492 116 R N -0.575 119.927 120.500 0.003 0.000 2.923 116 R HA 0.546 4.886 4.340 -0.000 0.000 0.252 116 R C 0.651 176.958 176.300 0.012 0.000 1.130 116 R CA -0.674 55.431 56.100 0.008 0.000 1.043 116 R CB 1.806 32.114 30.300 0.014 0.000 1.205 116 R HN -0.012 nan 8.270 nan 0.000 0.495 117 V N 0.010 119.931 119.914 0.010 0.000 3.382 117 V HA 0.117 4.237 4.120 -0.000 0.000 0.296 117 V C -0.663 175.436 176.094 0.007 0.000 1.529 117 V CA 0.636 62.941 62.300 0.008 0.000 1.048 117 V CB 1.502 33.327 31.823 0.004 0.000 0.878 117 V HN 0.739 nan 8.190 nan 0.000 0.442 118 T N 3.635 118.195 114.554 0.010 0.000 2.756 118 T HA 0.498 4.848 4.350 -0.000 0.000 0.290 118 T C -0.040 174.672 174.700 0.021 0.000 0.985 118 T CA -0.081 62.025 62.100 0.009 0.000 0.955 118 T CB 1.077 69.950 68.868 0.009 0.000 0.930 118 T HN 0.387 nan 8.240 nan 0.000 0.451 119 I N 1.784 122.368 120.570 0.024 0.000 2.634 119 I HA 0.551 4.721 4.170 -0.000 0.000 0.284 119 I C -0.353 175.795 176.117 0.051 0.000 1.124 119 I CA -0.339 60.990 61.300 0.050 0.000 1.417 119 I CB 0.501 38.549 38.000 0.081 0.000 1.396 119 I HN 0.495 nan 8.210 nan 0.000 0.571 120 M N 5.414 125.047 119.600 0.055 0.000 2.644 120 M HA 0.400 4.880 4.480 -0.000 0.000 0.304 120 M C -1.969 174.361 176.300 0.051 0.000 1.215 120 M CA -1.517 53.811 55.300 0.048 0.000 0.871 120 M CB 2.093 34.714 32.600 0.035 0.000 1.740 120 M HN 0.286 nan 8.290 nan 0.000 0.464 121 P HA -0.239 nan 4.420 nan 0.000 0.216 121 P C 0.844 178.161 177.300 0.028 0.000 1.154 121 P CA 1.669 64.791 63.100 0.036 0.000 0.865 121 P CB -0.121 31.596 31.700 0.030 0.000 0.789 122 K N -0.791 119.625 120.400 0.027 0.000 2.209 122 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 122 K C 1.230 177.844 176.600 0.024 0.000 1.048 122 K CA 1.686 57.987 56.287 0.024 0.000 0.940 122 K CB -0.716 31.798 32.500 0.024 0.000 0.729 122 K HN 0.110 nan 8.250 nan 0.000 0.451 123 D N 1.427 121.846 120.400 0.031 0.000 2.149 123 D HA -0.044 4.596 4.640 -0.000 0.000 0.201 123 D C 2.105 178.414 176.300 0.015 0.000 0.972 123 D CA 0.984 55.003 54.000 0.032 0.000 0.835 123 D CB -0.044 40.784 40.800 0.047 0.000 0.966 123 D HN 0.306 nan 8.370 nan 0.000 0.476 124 I N 0.892 121.470 120.570 0.013 0.000 2.252 124 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 124 I C 2.404 178.509 176.117 -0.021 0.000 1.102 124 I CA 1.028 62.315 61.300 -0.021 0.000 1.385 124 I CB -0.186 37.796 38.000 -0.029 0.000 1.064 124 I HN -0.075 nan 8.210 nan 0.000 0.414 125 Q N 0.341 120.139 119.800 -0.004 0.000 2.124 125 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 125 Q C 2.379 178.377 176.000 -0.003 0.000 0.977 125 Q CA 1.276 57.078 55.803 -0.002 0.000 0.850 125 Q CB -0.062 28.679 28.738 0.006 0.000 0.901 125 Q HN 0.481 nan 8.270 nan 0.000 0.429 126 L N 0.059 121.282 121.223 -0.001 0.000 2.056 126 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 126 L C 2.093 178.953 176.870 -0.017 0.000 1.078 126 L CA 1.556 56.393 54.840 -0.005 0.000 0.749 126 L CB -0.614 41.446 42.059 0.002 0.000 0.901 126 L HN 0.249 nan 8.230 nan 0.000 0.433 127 A N -0.238 122.568 122.820 -0.023 0.000 1.969 127 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 127 A C 2.242 179.808 177.584 -0.030 0.000 1.169 127 A CA 0.985 53.001 52.037 -0.035 0.000 0.635 127 A CB -0.379 18.592 19.000 -0.048 0.000 0.810 127 A HN 0.414 nan 8.150 nan 0.000 0.445 128 R N -1.098 119.389 120.500 -0.022 0.000 2.119 128 R HA 0.004 4.344 4.340 -0.000 0.000 0.222 128 R C 2.381 178.681 176.300 0.001 0.000 1.088 128 R CA 1.062 57.160 56.100 -0.004 0.000 0.984 128 R CB -0.221 30.083 30.300 0.006 0.000 0.884 128 R HN 0.530 nan 8.270 nan 0.000 0.447 129 R N 0.831 121.328 120.500 -0.004 0.000 2.092 129 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 129 R C 1.926 178.222 176.300 -0.006 0.000 1.119 129 R CA 1.029 57.128 56.100 -0.003 0.000 0.970 129 R CB 0.072 30.371 30.300 -0.003 0.000 0.864 129 R HN 0.051 nan 8.270 nan 0.000 0.440 130 I N 0.684 121.247 120.570 -0.013 0.000 2.546 130 I HA -0.150 4.020 4.170 -0.000 0.000 0.255 130 I C 1.729 177.839 176.117 -0.012 0.000 1.163 130 I CA 1.214 62.504 61.300 -0.017 0.000 1.457 130 I CB -0.806 37.176 38.000 -0.030 0.000 1.092 130 I HN 0.162 nan 8.210 nan 0.000 0.434 131 R N 0.673 121.169 120.500 -0.007 0.000 2.323 131 R HA 0.119 4.459 4.340 -0.000 0.000 0.198 131 R C 1.371 177.677 176.300 0.009 0.000 0.988 131 R CA 0.627 56.728 56.100 0.003 0.000 1.041 131 R CB -0.101 30.207 30.300 0.014 0.000 0.926 131 R HN 0.461 nan 8.270 nan 0.000 0.476 132 G N 1.257 110.060 108.800 0.005 0.000 2.143 132 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.248 132 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.248 132 G C 0.422 175.327 174.900 0.008 0.000 0.991 132 G CA 0.380 45.482 45.100 0.005 0.000 0.689 132 G HN 0.465 nan 8.290 nan 0.000 0.522 133 E N -1.052 119.157 120.200 0.015 0.000 2.489 133 E HA 0.223 4.573 4.350 -0.000 0.000 0.193 133 E C 2.252 178.858 176.600 0.009 0.000 1.057 133 E CA 0.083 56.494 56.400 0.018 0.000 0.866 133 E CB 0.239 29.967 29.700 0.046 0.000 0.916 133 E HN 0.498 nan 8.360 nan 0.000 0.500 134 R N -0.943 119.561 120.500 0.006 0.000 2.688 134 R HA 0.209 4.549 4.340 -0.000 0.000 0.236 134 R C 0.166 176.467 176.300 0.001 0.000 0.981 134 R CA 0.583 56.685 56.100 0.003 0.000 1.139 134 R CB 0.730 31.033 30.300 0.004 0.000 1.677 134 R HN 0.079 nan 8.270 nan 0.000 0.554 135 A N 0.000 122.821 122.820 0.001 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 135 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 135 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486