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 2iss_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKIGVLGVQG DVREHVEALH KLGVETLIVK LPEQLDMVDG LILPGGESTT DATA SEQUENCE MIRILKEMDM DEKLVERINN GLPVFATCAG VILLAKRIKX XXQEKLGVLD DATA SEQUENCE ITVERNAYGR QVESFETFVE IPAVGKDPFR AIFIRAPRIV ETGKNVEILA DATA SEQUENCE TYDYDPVLVK EGNILACTFH PELTDDLRLH RYFLEMV 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 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 5.045 125.468 120.400 0.039 0.000 2.652 2 K HA 0.472 4.792 4.320 -0.000 0.000 0.249 2 K C -1.969 174.675 176.600 0.073 0.000 0.986 2 K CA -0.645 55.677 56.287 0.058 0.000 0.867 2 K CB 1.304 33.833 32.500 0.047 0.000 1.201 2 K HN 0.646 nan 8.250 nan 0.000 0.450 3 I N 3.074 123.706 120.570 0.104 0.000 2.353 3 I HA 0.352 4.522 4.170 -0.000 0.000 0.293 3 I C 0.871 177.059 176.117 0.117 0.000 0.992 3 I CA -0.289 61.094 61.300 0.138 0.000 1.268 3 I CB 1.184 39.309 38.000 0.208 0.000 1.387 3 I HN 0.764 nan 8.210 nan 0.000 0.478 4 G N 5.193 114.056 108.800 0.105 0.000 2.389 4 G HA2 0.561 4.521 3.960 -0.000 0.000 0.328 4 G HA3 0.561 4.521 3.960 -0.000 0.000 0.328 4 G C -0.991 173.932 174.900 0.038 0.000 1.133 4 G CA -0.308 44.831 45.100 0.065 0.000 0.891 4 G HN 0.338 nan 8.290 nan 0.000 0.485 5 V N 2.951 122.872 119.914 0.010 0.000 2.376 5 V HA 0.210 4.330 4.120 -0.000 0.000 0.287 5 V C -0.010 176.064 176.094 -0.034 0.000 1.015 5 V CA -0.803 61.477 62.300 -0.034 0.000 0.834 5 V CB 1.272 33.083 31.823 -0.020 0.000 1.001 5 V HN 0.719 nan 8.190 nan 0.000 0.428 6 L N 4.881 126.071 121.223 -0.056 0.000 2.584 6 L HA 0.421 4.761 4.340 -0.000 0.000 0.272 6 L C 1.066 177.914 176.870 -0.037 0.000 1.195 6 L CA 1.067 55.882 54.840 -0.042 0.000 0.920 6 L CB 0.698 42.724 42.059 -0.055 0.000 1.173 6 L HN 0.716 nan 8.230 nan 0.000 0.489 7 G N 3.968 112.755 108.800 -0.021 0.000 4.547 7 G HA2 0.340 4.300 3.960 -0.000 0.000 0.301 7 G HA3 0.340 4.300 3.960 -0.000 0.000 0.301 7 G C 0.793 175.685 174.900 -0.013 0.000 1.240 7 G CA 0.277 45.367 45.100 -0.016 0.000 0.970 7 G HN 0.730 nan 8.290 nan 0.000 0.574 8 V N -3.611 116.293 119.914 -0.016 0.000 2.719 8 V HA 0.248 4.368 4.120 -0.000 0.000 0.252 8 V C 0.449 176.535 176.094 -0.013 0.000 1.065 8 V CA 0.865 63.157 62.300 -0.013 0.000 1.086 8 V CB 0.034 31.849 31.823 -0.013 0.000 0.700 8 V HN 0.361 nan 8.190 nan 0.000 0.467 9 Q N -0.657 119.133 119.800 -0.016 0.000 2.686 9 Q HA 0.494 4.834 4.340 -0.000 0.000 0.266 9 Q C -0.638 175.350 176.000 -0.020 0.000 0.965 9 Q CA 0.506 56.299 55.803 -0.016 0.000 0.894 9 Q CB 1.422 30.151 28.738 -0.015 0.000 1.583 9 Q HN 1.160 nan 8.270 nan 0.000 0.405 10 G N 2.287 111.075 108.800 -0.021 0.000 2.353 10 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.615 10 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.615 10 G C -1.135 173.751 174.900 -0.024 0.000 1.280 10 G CA -0.066 45.020 45.100 -0.023 0.000 1.000 10 G HN 0.750 nan 8.290 nan 0.000 0.516 11 D N 0.561 120.945 120.400 -0.026 0.000 2.934 11 D HA 0.216 4.856 4.640 -0.000 0.000 0.237 11 D C 1.835 178.143 176.300 0.013 0.000 1.158 11 D CA 0.076 54.054 54.000 -0.037 0.000 0.971 11 D CB 0.465 41.207 40.800 -0.096 0.000 1.123 11 D HN 0.324 nan 8.370 nan 0.000 0.467 12 V N 0.760 120.681 119.914 0.012 0.000 2.392 12 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 12 V C 2.780 178.882 176.094 0.013 0.000 1.059 12 V CA 1.921 64.236 62.300 0.026 0.000 1.051 12 V CB -0.707 31.117 31.823 0.001 0.000 0.658 12 V HN 0.413 nan 8.190 nan 0.000 0.455 13 R N 0.109 120.597 120.500 -0.020 0.000 2.080 13 R HA -0.228 4.112 4.340 -0.000 0.000 0.236 13 R C 2.327 178.589 176.300 -0.063 0.000 1.137 13 R CA 2.036 58.111 56.100 -0.040 0.000 0.943 13 R CB -0.220 30.056 30.300 -0.040 0.000 0.846 13 R HN 0.475 nan 8.270 nan 0.000 0.431 14 E N -0.236 119.911 120.200 -0.087 0.000 2.086 14 E HA -0.222 4.128 4.350 -0.000 0.000 0.200 14 E C 2.011 178.498 176.600 -0.190 0.000 1.012 14 E CA 1.644 57.951 56.400 -0.155 0.000 0.812 14 E CB -0.342 29.227 29.700 -0.217 0.000 0.743 14 E HN 0.487 nan 8.360 nan 0.000 0.453 15 H N -0.735 118.302 119.070 -0.054 0.000 2.333 15 H HA 0.022 4.578 4.556 -0.000 0.000 0.302 15 H C 2.216 177.503 175.328 -0.068 0.000 1.075 15 H CA 1.341 57.380 56.048 -0.015 0.000 1.348 15 H CB -0.301 29.466 29.762 0.008 0.000 1.393 15 H HN 0.034 nan 8.280 nan 0.000 0.509 16 V N 1.444 121.359 119.914 0.001 0.000 2.392 16 V HA -0.232 3.888 4.120 -0.000 0.000 0.249 16 V C 2.116 178.000 176.094 -0.351 0.000 1.059 16 V CA 1.821 64.004 62.300 -0.194 0.000 1.051 16 V CB -0.384 31.311 31.823 -0.213 0.000 0.658 16 V HN 0.460 nan 8.190 nan 0.000 0.455 17 E N 0.063 120.146 120.200 -0.194 0.000 2.152 17 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 17 E C 2.312 178.864 176.600 -0.080 0.000 0.983 17 E CA 1.081 57.407 56.400 -0.123 0.000 0.818 17 E CB -0.251 29.406 29.700 -0.070 0.000 0.758 17 E HN 0.630 nan 8.360 nan 0.000 0.467 18 A N 1.411 124.155 122.820 -0.126 0.000 1.873 18 A HA -0.120 4.199 4.320 -0.000 0.000 0.215 18 A C 2.193 179.748 177.584 -0.050 0.000 1.186 18 A CA 0.848 52.779 52.037 -0.177 0.000 0.616 18 A CB -0.608 18.091 19.000 -0.502 0.000 0.823 18 A HN 0.118 nan 8.150 nan 0.000 0.442 19 L N -1.256 119.981 121.223 0.024 0.000 2.079 19 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 19 L C 2.490 179.473 176.870 0.189 0.000 1.081 19 L CA 1.599 56.521 54.840 0.137 0.000 0.752 19 L CB -0.753 41.397 42.059 0.151 0.000 0.896 19 L HN 0.562 nan 8.230 nan 0.000 0.433 20 H N -0.410 118.690 119.070 0.050 0.000 2.457 20 H HA -0.109 4.447 4.556 -0.000 0.000 0.294 20 H C 2.124 177.468 175.328 0.027 0.000 1.064 20 H CA 0.626 56.696 56.048 0.036 0.000 1.330 20 H CB 0.274 30.051 29.762 0.025 0.000 1.395 20 H HN 0.278 nan 8.280 nan 0.000 0.541 21 K N 0.648 121.133 120.400 0.142 0.000 2.148 21 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 21 K C 1.482 178.129 176.600 0.078 0.000 1.050 21 K CA 0.653 56.988 56.287 0.080 0.000 0.942 21 K CB 0.177 32.701 32.500 0.040 0.000 0.724 21 K HN 0.269 nan 8.250 nan 0.000 0.446 22 L N 0.245 121.527 121.223 0.099 0.000 2.645 22 L HA 0.086 4.426 4.340 -0.000 0.000 0.235 22 L C 1.006 177.931 176.870 0.092 0.000 1.150 22 L CA 0.215 55.115 54.840 0.099 0.000 0.911 22 L CB -0.343 41.794 42.059 0.130 0.000 1.077 22 L HN 0.428 nan 8.230 nan 0.000 0.438 23 G N 0.734 109.589 108.800 0.091 0.000 2.175 23 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.265 23 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.265 23 G C 0.470 175.414 174.900 0.072 0.000 0.979 23 G CA 0.565 45.704 45.100 0.064 0.000 0.663 23 G HN 0.350 nan 8.290 nan 0.000 0.533 24 V N -1.757 118.227 119.914 0.117 0.000 2.904 24 V HA 0.774 4.894 4.120 -0.000 0.000 0.305 24 V C 0.507 176.691 176.094 0.150 0.000 1.067 24 V CA -0.299 62.070 62.300 0.115 0.000 1.044 24 V CB 1.879 33.780 31.823 0.129 0.000 1.050 24 V HN 0.465 nan 8.190 nan 0.000 0.475 25 E N 1.891 122.158 120.200 0.112 0.000 2.313 25 E HA 0.538 4.888 4.350 -0.000 0.000 0.272 25 E C -0.231 176.467 176.600 0.163 0.000 1.038 25 E CA -0.240 56.233 56.400 0.121 0.000 0.863 25 E CB 1.285 31.025 29.700 0.067 0.000 1.060 25 E HN 1.103 nan 8.360 nan 0.000 0.402 26 T N 1.252 115.933 114.554 0.212 0.000 2.916 26 T HA 0.625 4.975 4.350 -0.000 0.000 0.292 26 T C -0.938 173.832 174.700 0.116 0.000 1.064 26 T CA -1.014 61.180 62.100 0.158 0.000 1.011 26 T CB 1.443 70.382 68.868 0.119 0.000 1.152 26 T HN 0.330 nan 8.240 nan 0.000 0.510 27 L N 1.234 122.504 121.223 0.078 0.000 2.516 27 L HA 0.602 4.942 4.340 -0.000 0.000 0.267 27 L C -1.375 175.518 176.870 0.038 0.000 0.957 27 L CA -0.809 54.065 54.840 0.057 0.000 0.860 27 L CB 1.483 43.572 42.059 0.049 0.000 1.265 27 L HN 0.842 nan 8.230 nan 0.000 0.403 28 I N 5.608 126.195 120.570 0.029 0.000 2.436 28 I HA 0.198 4.368 4.170 -0.000 0.000 0.289 28 I C -0.259 175.866 176.117 0.013 0.000 1.083 28 I CA -0.414 60.895 61.300 0.015 0.000 1.372 28 I CB 1.192 39.199 38.000 0.011 0.000 1.408 28 I HN 0.331 nan 8.210 nan 0.000 0.516 29 V N 8.558 128.476 119.914 0.007 0.000 2.353 29 V HA 0.142 4.262 4.120 -0.000 0.000 0.264 29 V C 0.864 176.958 176.094 0.000 0.000 1.049 29 V CA -0.044 62.260 62.300 0.006 0.000 0.896 29 V CB 0.654 32.480 31.823 0.006 0.000 1.025 29 V HN 0.765 nan 8.190 nan 0.000 0.475 30 K N 3.669 124.071 120.400 0.002 0.000 2.387 30 K HA 0.397 4.717 4.320 -0.000 0.000 0.197 30 K C 0.100 176.700 176.600 0.001 0.000 1.127 30 K CA 0.178 56.465 56.287 -0.000 0.000 0.950 30 K CB 0.583 33.084 32.500 0.001 0.000 1.017 30 K HN 0.426 nan 8.250 nan 0.000 0.519 31 L N 1.430 122.655 121.223 0.003 0.000 2.334 31 L HA 0.260 4.600 4.340 -0.000 0.000 0.272 31 L C -1.958 174.914 176.870 0.004 0.000 1.020 31 L CA -2.291 52.551 54.840 0.003 0.000 0.812 31 L CB 1.220 43.282 42.059 0.004 0.000 1.264 31 L HN -0.195 nan 8.230 nan 0.000 0.439 32 P HA -0.233 nan 4.420 nan 0.000 0.215 32 P C 0.955 178.259 177.300 0.006 0.000 1.163 32 P CA 1.389 64.491 63.100 0.004 0.000 0.894 32 P CB 0.070 31.772 31.700 0.003 0.000 0.791 33 E N -0.138 120.066 120.200 0.006 0.000 2.393 33 E HA -0.227 4.123 4.350 -0.000 0.000 0.201 33 E C 1.650 178.255 176.600 0.009 0.000 1.025 33 E CA 0.874 57.278 56.400 0.007 0.000 0.856 33 E CB -0.907 28.797 29.700 0.006 0.000 0.771 33 E HN 0.449 nan 8.360 nan 0.000 0.526 34 Q N 0.154 119.960 119.800 0.010 0.000 2.408 34 Q HA 0.142 4.482 4.340 -0.000 0.000 0.205 34 Q C 1.964 177.973 176.000 0.015 0.000 0.919 34 Q CA 0.124 55.935 55.803 0.013 0.000 0.932 34 Q CB 0.197 28.943 28.738 0.013 0.000 1.058 34 Q HN 0.375 nan 8.270 nan 0.000 0.517 35 L N 0.854 122.085 121.223 0.013 0.000 2.275 35 L HA -0.132 4.208 4.340 -0.000 0.000 0.215 35 L C 0.903 177.784 176.870 0.017 0.000 1.119 35 L CA 0.715 55.564 54.840 0.015 0.000 0.790 35 L CB 0.022 42.088 42.059 0.012 0.000 0.919 35 L HN 0.170 nan 8.230 nan 0.000 0.443 36 D N -0.476 119.933 120.400 0.014 0.000 2.328 36 D HA 0.045 4.685 4.640 -0.000 0.000 0.221 36 D C 1.446 177.755 176.300 0.014 0.000 1.072 36 D CA 0.542 54.550 54.000 0.013 0.000 0.850 36 D CB 0.463 41.269 40.800 0.010 0.000 0.922 36 D HN 0.412 nan 8.370 nan 0.000 0.516 37 M N 0.384 119.995 119.600 0.018 0.000 2.405 37 M HA 0.120 4.600 4.480 -0.000 0.000 0.292 37 M C -0.001 176.315 176.300 0.026 0.000 1.111 37 M CA -0.073 55.239 55.300 0.020 0.000 0.979 37 M CB 1.364 33.976 32.600 0.020 0.000 1.426 37 M HN -0.226 nan 8.290 nan 0.000 0.509 38 V N -4.290 115.641 119.914 0.029 0.000 2.962 38 V HA 0.504 4.624 4.120 -0.000 0.000 0.313 38 V C -0.278 175.837 176.094 0.035 0.000 1.099 38 V CA -0.862 61.461 62.300 0.038 0.000 0.971 38 V CB 1.967 33.821 31.823 0.052 0.000 1.028 38 V HN 0.070 nan 8.190 nan 0.000 0.430 39 D N 2.037 122.458 120.400 0.034 0.000 2.305 39 D HA 0.270 4.910 4.640 -0.000 0.000 0.206 39 D C 0.800 177.113 176.300 0.022 0.000 0.974 39 D CA 1.542 55.550 54.000 0.013 0.000 0.871 39 D CB 1.009 41.805 40.800 -0.006 0.000 0.947 39 D HN 0.942 nan 8.370 nan 0.000 0.516 40 G N 0.348 109.196 108.800 0.079 0.000 2.696 40 G HA2 0.521 4.481 3.960 -0.000 0.000 0.295 40 G HA3 0.521 4.481 3.960 -0.000 0.000 0.295 40 G C -2.036 173.004 174.900 0.232 0.000 1.398 40 G CA -0.489 44.722 45.100 0.184 0.000 0.920 40 G HN 0.033 nan 8.290 nan 0.000 0.492 41 L N 0.810 122.201 121.223 0.280 0.000 2.410 41 L HA 0.729 5.069 4.340 -0.000 0.000 0.270 41 L C -0.976 175.899 176.870 0.008 0.000 0.983 41 L CA -0.765 54.148 54.840 0.121 0.000 0.822 41 L CB 1.843 43.941 42.059 0.065 0.000 1.285 41 L HN 0.479 nan 8.230 nan 0.000 0.409 42 I N 5.734 126.235 120.570 -0.115 0.000 2.378 42 I HA 0.342 4.512 4.170 -0.000 0.000 0.291 42 I C -0.728 175.194 176.117 -0.326 0.000 0.992 42 I CA -0.602 60.491 61.300 -0.344 0.000 1.154 42 I CB 1.507 39.223 38.000 -0.473 0.000 1.315 42 I HN 0.424 nan 8.210 nan 0.000 0.448 43 L N 8.847 129.860 121.223 -0.349 0.000 2.270 43 L HA 0.394 4.734 4.340 -0.000 0.000 0.286 43 L C -2.052 174.615 176.870 -0.338 0.000 1.059 43 L CA -1.695 52.991 54.840 -0.256 0.000 0.839 43 L CB 0.486 42.437 42.059 -0.180 0.000 1.221 43 L HN 0.293 nan 8.230 nan 0.000 0.431 44 P HA 0.104 nan 4.420 nan 0.000 0.277 44 P C 0.130 177.404 177.300 -0.044 0.000 1.276 44 P CA -0.192 62.809 63.100 -0.164 0.000 0.788 44 P CB 0.885 32.567 31.700 -0.030 0.000 1.114 45 G N -1.911 106.934 108.800 0.074 0.000 2.572 45 G HA2 0.528 4.488 3.960 -0.000 0.000 0.261 45 G HA3 0.528 4.488 3.960 -0.000 0.000 0.261 45 G C 0.114 175.026 174.900 0.019 0.000 1.197 45 G CA 0.081 45.252 45.100 0.119 0.000 0.870 45 G HN 0.833 nan 8.290 nan 0.000 0.548 46 G N -0.584 108.226 108.800 0.017 0.000 2.403 46 G HA2 0.300 4.260 3.960 -0.000 0.000 0.223 46 G HA3 0.300 4.260 3.960 -0.000 0.000 0.223 46 G C -1.411 173.491 174.900 0.003 0.000 1.287 46 G CA -0.462 44.632 45.100 -0.009 0.000 0.982 46 G HN 0.744 nan 8.290 nan 0.000 0.471 47 E N 0.455 120.653 120.200 -0.003 0.000 2.092 47 E HA 0.573 4.923 4.350 -0.000 0.000 0.271 47 E C 1.415 178.014 176.600 -0.001 0.000 0.919 47 E CA 0.368 56.770 56.400 0.002 0.000 0.760 47 E CB 1.452 31.152 29.700 -0.000 0.000 1.106 47 E HN 0.680 nan 8.360 nan 0.000 0.408 48 S N 1.918 117.619 115.700 0.002 0.000 2.365 48 S HA -0.288 4.182 4.470 -0.000 0.000 0.225 48 S C 1.937 176.535 174.600 -0.004 0.000 1.039 48 S CA 1.960 60.158 58.200 -0.004 0.000 1.033 48 S CB -0.923 62.276 63.200 -0.001 0.000 0.887 48 S HN 0.644 nan 8.310 nan 0.000 0.447 49 T N -0.787 113.767 114.554 0.000 0.000 2.803 49 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 49 T C 1.855 176.553 174.700 -0.002 0.000 1.052 49 T CA 1.928 64.028 62.100 -0.000 0.000 1.136 49 T CB -1.460 67.410 68.868 0.002 0.000 0.864 49 T HN 0.459 nan 8.240 nan 0.000 0.467 50 T N 1.642 116.194 114.554 -0.003 0.000 2.732 50 T HA 0.129 4.479 4.350 -0.000 0.000 0.261 50 T C 2.017 176.712 174.700 -0.008 0.000 1.040 50 T CA 1.497 63.594 62.100 -0.005 0.000 1.145 50 T CB -0.415 68.449 68.868 -0.006 0.000 0.866 50 T HN 0.318 nan 8.240 nan 0.000 0.427 51 M N 0.263 119.856 119.600 -0.011 0.000 2.073 51 M HA -0.076 4.404 4.480 -0.000 0.000 0.258 51 M C 2.254 178.547 176.300 -0.012 0.000 1.070 51 M CA 1.533 56.824 55.300 -0.014 0.000 1.103 51 M CB -0.471 32.117 32.600 -0.020 0.000 1.321 51 M HN 0.151 nan 8.290 nan 0.000 0.405 52 I N 0.029 120.593 120.570 -0.010 0.000 2.286 52 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 52 I C 2.422 178.535 176.117 -0.006 0.000 1.115 52 I CA 1.607 62.903 61.300 -0.008 0.000 1.392 52 I CB -0.422 37.574 38.000 -0.007 0.000 1.065 52 I HN 0.155 nan 8.210 nan 0.000 0.418 53 R N 1.023 121.520 120.500 -0.005 0.000 2.070 53 R HA -0.113 4.227 4.340 -0.000 0.000 0.233 53 R C 2.176 178.473 176.300 -0.004 0.000 1.137 53 R CA 2.170 58.268 56.100 -0.004 0.000 0.945 53 R CB -0.992 29.306 30.300 -0.003 0.000 0.845 53 R HN 0.459 nan 8.270 nan 0.000 0.430 54 I N 0.180 120.747 120.570 -0.005 0.000 2.163 54 I HA -0.276 3.894 4.170 -0.000 0.000 0.243 54 I C 1.951 178.065 176.117 -0.005 0.000 1.085 54 I CA 0.884 62.181 61.300 -0.005 0.000 1.347 54 I CB -0.380 37.616 38.000 -0.007 0.000 1.044 54 I HN 0.175 nan 8.210 nan 0.000 0.408 55 L N 0.888 122.107 121.223 -0.007 0.000 2.043 55 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 55 L C 2.420 179.287 176.870 -0.004 0.000 1.075 55 L CA 1.936 56.772 54.840 -0.007 0.000 0.752 55 L CB -0.818 41.236 42.059 -0.009 0.000 0.891 55 L HN 0.173 nan 8.230 nan 0.000 0.432 56 K N -0.888 119.510 120.400 -0.004 0.000 2.044 56 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 56 K C 1.826 178.424 176.600 -0.002 0.000 1.049 56 K CA 1.156 57.442 56.287 -0.003 0.000 0.945 56 K CB -0.131 32.368 32.500 -0.002 0.000 0.724 56 K HN 0.371 nan 8.250 nan 0.000 0.440 57 E N 0.110 120.309 120.200 -0.002 0.000 2.331 57 E HA -0.127 4.223 4.350 -0.000 0.000 0.199 57 E C 1.188 177.787 176.600 -0.001 0.000 1.008 57 E CA 0.712 57.111 56.400 -0.002 0.000 0.843 57 E CB 0.112 29.811 29.700 -0.002 0.000 0.761 57 E HN 0.233 nan 8.360 nan 0.000 0.507 58 M N 0.354 119.953 119.600 -0.002 0.000 2.346 58 M HA 0.052 4.532 4.480 -0.000 0.000 0.280 58 M C -0.594 175.705 176.300 -0.001 0.000 1.075 58 M CA 0.212 55.512 55.300 -0.001 0.000 0.989 58 M CB 0.210 32.809 32.600 -0.002 0.000 1.447 58 M HN -0.142 nan 8.290 nan 0.000 0.511 59 D N 1.429 121.829 120.400 -0.001 0.000 2.803 59 D HA -0.214 4.426 4.640 -0.000 0.000 0.233 59 D C 0.681 176.981 176.300 0.000 0.000 1.182 59 D CA 0.764 54.764 54.000 -0.000 0.000 0.726 59 D CB -0.828 39.973 40.800 0.000 0.000 0.987 59 D HN 0.421 nan 8.370 nan 0.000 0.412 60 M N -0.683 118.917 119.600 -0.001 0.000 2.260 60 M HA -0.035 4.445 4.480 -0.000 0.000 0.295 60 M C 1.880 178.179 176.300 -0.001 0.000 1.042 60 M CA -0.210 55.090 55.300 -0.001 0.000 1.116 60 M CB 0.457 33.056 32.600 -0.002 0.000 1.796 60 M HN 0.031 nan 8.290 nan 0.000 0.617 61 D N 1.525 121.924 120.400 -0.002 0.000 2.087 61 D HA -0.230 4.410 4.640 -0.000 0.000 0.192 61 D C 1.257 177.557 176.300 -0.000 0.000 0.993 61 D CA 1.735 55.734 54.000 -0.002 0.000 0.828 61 D CB -0.635 40.164 40.800 -0.003 0.000 0.968 61 D HN 0.378 nan 8.370 nan 0.000 0.448 62 E N 0.611 120.811 120.200 0.000 0.000 2.085 62 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 62 E C 2.224 178.826 176.600 0.002 0.000 0.994 62 E CA 1.249 57.649 56.400 0.001 0.000 0.801 62 E CB -0.117 29.584 29.700 0.001 0.000 0.743 62 E HN 0.356 nan 8.360 nan 0.000 0.453 63 K N 0.848 121.250 120.400 0.003 0.000 2.217 63 K HA -0.071 4.249 4.320 -0.000 0.000 0.202 63 K C 2.114 178.717 176.600 0.005 0.000 1.051 63 K CA 0.427 56.716 56.287 0.004 0.000 0.952 63 K CB 0.063 32.566 32.500 0.004 0.000 0.736 63 K HN 0.126 nan 8.250 nan 0.000 0.453 64 L N 0.687 121.912 121.223 0.004 0.000 2.072 64 L HA -0.141 4.199 4.340 -0.000 0.000 0.205 64 L C 2.025 178.898 176.870 0.006 0.000 1.079 64 L CA 0.958 55.801 54.840 0.005 0.000 0.752 64 L CB -0.137 41.923 42.059 0.000 0.000 0.906 64 L HN 0.050 nan 8.230 nan 0.000 0.436 65 V N 0.368 120.284 119.914 0.005 0.000 2.233 65 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 65 V C 2.369 178.468 176.094 0.007 0.000 1.050 65 V CA 2.131 64.434 62.300 0.006 0.000 1.010 65 V CB -0.674 31.152 31.823 0.004 0.000 0.637 65 V HN 0.489 nan 8.190 nan 0.000 0.444 66 E N 0.040 120.244 120.200 0.006 0.000 2.035 66 E HA -0.344 4.006 4.350 -0.000 0.000 0.204 66 E C 2.382 178.987 176.600 0.009 0.000 1.025 66 E CA 1.841 58.245 56.400 0.007 0.000 0.835 66 E CB -0.346 29.357 29.700 0.006 0.000 0.764 66 E HN 0.300 nan 8.360 nan 0.000 0.457 67 R N 0.987 121.493 120.500 0.010 0.000 2.153 67 R HA -0.182 4.158 4.340 -0.000 0.000 0.252 67 R C 2.096 178.406 176.300 0.016 0.000 1.158 67 R CA 1.449 57.556 56.100 0.013 0.000 0.975 67 R CB -0.469 29.839 30.300 0.014 0.000 0.871 67 R HN 0.273 nan 8.270 nan 0.000 0.450 68 I N 0.014 120.595 120.570 0.018 0.000 2.233 68 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 68 I C 1.549 177.678 176.117 0.019 0.000 1.093 68 I CA 1.089 62.403 61.300 0.023 0.000 1.380 68 I CB -0.423 37.591 38.000 0.023 0.000 1.067 68 I HN 0.222 nan 8.210 nan 0.000 0.413 69 N N 1.345 120.053 118.700 0.014 0.000 2.272 69 N HA -0.144 4.596 4.740 -0.000 0.000 0.185 69 N C 0.973 176.489 175.510 0.010 0.000 1.014 69 N CA 0.985 54.041 53.050 0.012 0.000 0.870 69 N CB -0.488 38.004 38.487 0.009 0.000 0.975 69 N HN 0.381 nan 8.380 nan 0.000 0.433 70 N N 0.480 119.186 118.700 0.009 0.000 2.421 70 N HA 0.049 4.789 4.740 -0.000 0.000 0.201 70 N C 0.875 176.388 175.510 0.006 0.000 1.198 70 N CA 0.461 53.515 53.050 0.006 0.000 0.838 70 N CB 0.127 38.617 38.487 0.006 0.000 1.011 70 N HN 0.299 nan 8.380 nan 0.000 0.463 71 G N 0.554 109.359 108.800 0.009 0.000 2.136 71 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.242 71 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.242 71 G C -0.071 174.836 174.900 0.011 0.000 0.989 71 G CA -0.148 44.956 45.100 0.008 0.000 0.682 71 G HN 0.370 nan 8.290 nan 0.000 0.522 72 L N 1.801 123.037 121.223 0.022 0.000 2.462 72 L HA 0.565 4.905 4.340 -0.000 0.000 0.272 72 L C -1.795 175.112 176.870 0.061 0.000 1.166 72 L CA -1.881 52.979 54.840 0.033 0.000 0.880 72 L CB 0.210 42.293 42.059 0.040 0.000 1.142 72 L HN -0.051 nan 8.230 nan 0.000 0.473 73 P HA 0.143 nan 4.420 nan 0.000 0.267 73 P C -1.225 176.282 177.300 0.345 0.000 1.209 73 P CA 0.089 63.256 63.100 0.111 0.000 0.763 73 P CB 0.814 32.449 31.700 -0.109 0.000 0.816 74 V N 5.186 125.339 119.914 0.399 0.000 2.735 74 V HA 0.494 4.614 4.120 -0.000 0.000 0.310 74 V C -0.830 175.378 176.094 0.190 0.000 1.061 74 V CA -0.533 61.935 62.300 0.280 0.000 0.913 74 V CB 2.014 33.902 31.823 0.109 0.000 1.005 74 V HN 0.328 nan 8.190 nan 0.000 0.428 75 F N 4.153 123.803 119.950 -0.501 0.000 2.460 75 F HA 0.852 5.379 4.527 -0.000 0.000 0.341 75 F C -0.056 175.450 175.800 -0.490 0.000 1.130 75 F CA -1.556 56.009 58.000 -0.725 0.000 0.962 75 F CB 1.236 39.275 39.000 -1.601 0.000 1.171 75 F HN 0.583 nan 8.300 nan 0.000 0.436 76 A N 3.751 126.413 122.820 -0.264 0.000 2.331 76 A HA 0.714 5.034 4.320 -0.000 0.000 0.320 76 A C -0.675 176.608 177.584 -0.501 0.000 1.138 76 A CA -0.446 51.352 52.037 -0.397 0.000 0.790 76 A CB 0.772 19.656 19.000 -0.193 0.000 1.206 76 A HN 0.798 nan 8.150 nan 0.000 0.470 77 T N -0.493 113.749 114.554 -0.520 0.000 2.791 77 T HA 0.481 4.831 4.350 -0.000 0.000 0.288 77 T C 0.611 175.125 174.700 -0.310 0.000 0.999 77 T CA 0.062 61.880 62.100 -0.471 0.000 0.952 77 T CB 0.241 68.860 68.868 -0.415 0.000 0.938 77 T HN 2.261 nan 8.240 nan 0.000 0.444 78 C N 2.898 121.988 119.300 -0.350 0.000 5.885 78 C HA -0.394 4.066 4.460 -0.000 0.000 0.328 78 C C 2.875 177.813 174.990 -0.086 0.000 2.433 78 C CA 2.496 61.385 59.018 -0.215 0.000 2.197 78 C CB -1.750 25.846 27.740 -0.240 0.000 3.236 78 C HN 1.434 nan 8.230 nan 0.000 0.260 79 A N 0.900 123.702 122.820 -0.030 0.000 1.940 79 A HA 0.135 4.455 4.320 -0.000 0.000 0.219 79 A C 2.578 180.130 177.584 -0.054 0.000 1.176 79 A CA 3.194 55.219 52.037 -0.020 0.000 0.631 79 A CB -1.508 17.491 19.000 -0.001 0.000 0.814 79 A HN 2.051 nan 8.150 nan 0.000 0.446 80 G N -0.392 108.349 108.800 -0.099 0.000 2.446 80 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 80 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 80 G C 1.530 176.375 174.900 -0.091 0.000 1.168 80 G CA 1.359 46.388 45.100 -0.118 0.000 0.771 80 G HN 0.337 nan 8.290 nan 0.000 0.551 81 V N 1.430 121.286 119.914 -0.096 0.000 2.255 81 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 81 V C 2.810 178.884 176.094 -0.033 0.000 1.051 81 V CA 1.833 64.096 62.300 -0.062 0.000 1.018 81 V CB -0.479 31.309 31.823 -0.059 0.000 0.641 81 V HN 0.423 nan 8.190 nan 0.000 0.445 82 I N -0.662 119.893 120.570 -0.026 0.000 2.335 82 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 82 I C 2.376 178.485 176.117 -0.014 0.000 1.129 82 I CA 1.214 62.508 61.300 -0.011 0.000 1.402 82 I CB -0.373 37.626 38.000 -0.003 0.000 1.069 82 I HN 0.309 nan 8.210 nan 0.000 0.424 83 L N 0.590 121.798 121.223 -0.024 0.000 2.056 83 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 83 L C 2.232 179.091 176.870 -0.019 0.000 1.078 83 L CA 1.840 56.667 54.840 -0.023 0.000 0.749 83 L CB -0.388 41.651 42.059 -0.034 0.000 0.901 83 L HN 0.130 nan 8.230 nan 0.000 0.433 84 L N -0.580 120.630 121.223 -0.022 0.000 2.179 84 L HA 0.104 4.444 4.340 -0.000 0.000 0.208 84 L C 1.432 178.298 176.870 -0.006 0.000 1.096 84 L CA 0.242 55.074 54.840 -0.013 0.000 0.779 84 L CB -0.844 41.206 42.059 -0.015 0.000 0.922 84 L HN 0.227 nan 8.230 nan 0.000 0.443 85 A N 0.529 123.346 122.820 -0.006 0.000 2.613 85 A HA -0.133 4.187 4.320 -0.000 0.000 0.230 85 A C 1.251 178.836 177.584 0.002 0.000 1.051 85 A CA 0.610 52.647 52.037 0.000 0.000 0.754 85 A CB 0.140 19.141 19.000 0.001 0.000 0.979 85 A HN 0.287 nan 8.150 nan 0.000 0.510 86 K N 0.553 120.956 120.400 0.004 0.000 2.211 86 K HA 0.033 4.353 4.320 -0.000 0.000 0.201 86 K C 0.317 176.920 176.600 0.004 0.000 1.052 86 K CA 0.844 57.134 56.287 0.004 0.000 0.973 86 K CB 0.160 32.664 32.500 0.006 0.000 0.766 86 K HN 0.714 nan 8.250 nan 0.000 0.466 87 R N 0.540 121.042 120.500 0.004 0.000 2.628 87 R HA 0.507 4.847 4.340 -0.000 0.000 0.288 87 R C -0.960 175.342 176.300 0.003 0.000 0.980 87 R CA -0.482 55.620 56.100 0.003 0.000 0.891 87 R CB 2.083 32.385 30.300 0.004 0.000 1.188 87 R HN -0.057 nan 8.270 nan 0.000 0.450 88 I N 2.504 123.075 120.570 0.002 0.000 2.512 88 I HA 0.310 4.480 4.170 -0.000 0.000 0.287 88 I C -0.231 175.887 176.117 0.001 0.000 1.069 88 I CA -0.959 60.342 61.300 0.002 0.000 1.056 88 I CB 2.129 40.131 38.000 0.003 0.000 1.229 88 I HN 0.386 nan 8.210 nan 0.000 0.429 94 E N 3.524 123.724 120.200 -0.000 0.000 2.373 94 E HA 0.311 4.661 4.350 -0.000 0.000 0.267 94 E C -0.589 176.010 176.600 -0.002 0.000 1.032 94 E CA 0.049 56.449 56.400 -0.001 0.000 0.889 94 E CB 0.972 30.671 29.700 -0.001 0.000 0.984 94 E HN 0.506 nan 8.360 nan 0.000 0.425 95 K N 0.885 121.283 120.400 -0.002 0.000 2.578 95 K HA 0.238 4.558 4.320 -0.000 0.000 0.287 95 K C -0.044 176.554 176.600 -0.004 0.000 1.010 95 K CA -0.828 55.457 56.287 -0.004 0.000 0.889 95 K CB 0.538 33.036 32.500 -0.003 0.000 1.514 95 K HN 0.314 nan 8.250 nan 0.000 0.424 96 L N 0.650 121.870 121.223 -0.005 0.000 2.240 96 L HA 0.093 4.433 4.340 -0.000 0.000 0.211 96 L C 0.961 177.831 176.870 -0.001 0.000 1.106 96 L CA 1.050 55.888 54.840 -0.004 0.000 0.793 96 L CB -0.582 41.473 42.059 -0.006 0.000 0.927 96 L HN 1.139 nan 8.230 nan 0.000 0.446 97 G N 0.793 109.593 108.800 -0.001 0.000 2.370 97 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.293 97 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.293 97 G C 0.551 175.453 174.900 0.003 0.000 0.992 97 G CA 0.522 45.623 45.100 0.001 0.000 1.247 97 G HN 0.363 nan 8.290 nan 0.000 0.505 98 V N -2.267 117.649 119.914 0.004 0.000 3.431 98 V HA 0.574 4.694 4.120 -0.000 0.000 0.255 98 V C 0.942 177.042 176.094 0.010 0.000 1.403 98 V CA 0.541 62.845 62.300 0.008 0.000 1.101 98 V CB 0.279 32.107 31.823 0.009 0.000 0.891 98 V HN 0.702 nan 8.190 nan 0.000 0.446 99 L N 3.047 124.276 121.223 0.009 0.000 2.278 99 L HA 0.555 4.895 4.340 -0.000 0.000 0.287 99 L C 0.013 176.891 176.870 0.012 0.000 1.072 99 L CA 0.189 55.036 54.840 0.012 0.000 0.819 99 L CB 0.483 42.547 42.059 0.010 0.000 1.176 99 L HN 0.344 nan 8.230 nan 0.000 0.435 100 D N 6.084 126.493 120.400 0.014 0.000 2.597 100 D HA 0.248 4.888 4.640 -0.000 0.000 0.228 100 D C -0.380 175.929 176.300 0.015 0.000 1.120 100 D CA 0.338 54.346 54.000 0.014 0.000 1.083 100 D CB -0.420 40.389 40.800 0.014 0.000 1.116 100 D HN 0.445 nan 8.370 nan 0.000 0.487 101 I N -2.427 118.152 120.570 0.014 0.000 3.195 101 I HA 0.538 4.708 4.170 -0.000 0.000 0.313 101 I C -0.991 175.134 176.117 0.013 0.000 1.237 101 I CA -0.954 60.355 61.300 0.016 0.000 0.963 101 I CB 2.383 40.395 38.000 0.020 0.000 1.278 101 I HN -0.251 nan 8.210 nan 0.000 0.460 102 T N 3.119 117.682 114.554 0.014 0.000 2.786 102 T HA 0.617 4.967 4.350 -0.000 0.000 0.283 102 T C -0.359 174.348 174.700 0.012 0.000 0.992 102 T CA -0.562 61.544 62.100 0.010 0.000 0.954 102 T CB 1.574 70.447 68.868 0.007 0.000 0.934 102 T HN 0.680 nan 8.240 nan 0.000 0.440 103 V N 0.837 120.757 119.914 0.010 0.000 2.815 103 V HA 0.750 4.870 4.120 -0.000 0.000 0.314 103 V C -0.484 175.613 176.094 0.005 0.000 1.064 103 V CA -1.036 61.272 62.300 0.012 0.000 0.952 103 V CB 2.060 33.893 31.823 0.017 0.000 1.020 103 V HN 0.898 nan 8.190 nan 0.000 0.439 104 E N 2.886 123.086 120.200 0.001 0.000 2.155 104 E HA 0.445 4.795 4.350 -0.000 0.000 0.264 104 E C -0.444 176.154 176.600 -0.003 0.000 0.886 104 E CA -0.784 55.609 56.400 -0.011 0.000 0.752 104 E CB 1.381 31.060 29.700 -0.035 0.000 1.133 104 E HN 0.759 nan 8.360 nan 0.000 0.414 105 R N 3.055 123.559 120.500 0.008 0.000 2.641 105 R HA 0.158 4.498 4.340 -0.000 0.000 0.269 105 R C 0.178 176.495 176.300 0.029 0.000 1.074 105 R CA -0.371 55.744 56.100 0.025 0.000 1.133 105 R CB 0.303 30.617 30.300 0.024 0.000 1.029 105 R HN 0.653 nan 8.270 nan 0.000 0.488 106 N N 0.467 119.205 118.700 0.064 0.000 2.708 106 N HA -0.254 4.486 4.740 -0.000 0.000 0.251 106 N C 0.448 175.989 175.510 0.051 0.000 1.017 106 N CA 0.953 54.055 53.050 0.087 0.000 0.742 106 N CB -0.863 37.665 38.487 0.067 0.000 0.943 106 N HN 0.785 nan 8.380 nan 0.000 0.539 107 A N -0.889 121.921 122.820 -0.016 0.000 2.067 107 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 107 A C 1.421 178.846 177.584 -0.266 0.000 1.158 107 A CA 1.063 52.985 52.037 -0.192 0.000 0.661 107 A CB -0.273 18.517 19.000 -0.350 0.000 0.801 107 A HN 0.470 nan 8.150 nan 0.000 0.452 108 Y N -1.052 119.322 120.300 0.124 0.000 2.462 108 Y HA 0.415 4.965 4.550 -0.000 0.000 0.261 108 Y C 1.535 177.503 175.900 0.115 0.000 1.146 108 Y CA 0.233 58.420 58.100 0.145 0.000 1.283 108 Y CB 0.163 38.787 38.460 0.273 0.000 1.090 108 Y HN 0.502 nan 8.280 nan 0.000 0.526 109 G N -0.110 108.813 108.800 0.205 0.000 2.352 109 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.324 109 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.324 109 G C -0.717 174.265 174.900 0.137 0.000 1.249 109 G CA -1.241 43.944 45.100 0.143 0.000 1.053 109 G HN -0.078 nan 8.290 nan 0.000 0.492 110 R N -0.144 120.419 120.500 0.105 0.000 2.783 110 R HA 0.286 4.626 4.340 -0.000 0.000 0.276 110 R C 1.860 178.218 176.300 0.097 0.000 1.223 110 R CA 0.252 56.404 56.100 0.087 0.000 1.173 110 R CB -0.058 30.280 30.300 0.063 0.000 1.157 110 R HN 0.725 nan 8.270 nan 0.000 0.600 111 Q N 0.778 120.622 119.800 0.073 0.000 2.181 111 Q HA -0.117 4.223 4.340 -0.000 0.000 0.205 111 Q C 1.614 177.655 176.000 0.068 0.000 0.980 111 Q CA 1.597 57.439 55.803 0.065 0.000 0.862 111 Q CB -0.482 28.281 28.738 0.042 0.000 0.905 111 Q HN 0.444 nan 8.270 nan 0.000 0.429 112 V N 0.444 120.398 119.914 0.066 0.000 2.720 112 V HA -0.148 3.972 4.120 -0.000 0.000 0.256 112 V C 1.327 177.475 176.094 0.090 0.000 1.082 112 V CA 1.898 64.236 62.300 0.064 0.000 1.101 112 V CB -0.302 31.552 31.823 0.052 0.000 0.693 112 V HN 0.363 nan 8.190 nan 0.000 0.479 113 E N 0.325 120.597 120.200 0.120 0.000 2.435 113 E HA 0.092 4.442 4.350 -0.000 0.000 0.195 113 E C 1.175 177.924 176.600 0.249 0.000 1.029 113 E CA 0.117 56.622 56.400 0.175 0.000 0.865 113 E CB -0.147 29.677 29.700 0.207 0.000 0.833 113 E HN 0.556 nan 8.360 nan 0.000 0.510 114 S N 1.468 117.269 115.700 0.168 0.000 2.558 114 S HA 0.153 4.623 4.470 -0.000 0.000 0.293 114 S C 0.087 174.775 174.600 0.147 0.000 1.292 114 S CA 0.163 58.422 58.200 0.098 0.000 1.063 114 S CB -0.166 63.051 63.200 0.028 0.000 0.831 114 S HN 0.201 nan 8.310 nan 0.000 0.499 115 F N -0.109 119.830 119.950 -0.019 0.000 2.643 115 F HA 0.776 5.303 4.527 0.000 0.000 0.314 115 F C -0.708 175.082 175.800 -0.017 0.000 1.096 115 F CA -1.325 56.651 58.000 -0.041 0.000 0.953 115 F CB 1.404 40.348 39.000 -0.093 0.000 1.345 115 F HN 0.528 nan 8.300 nan 0.000 0.468 116 E N 0.639 120.899 120.200 0.099 0.000 2.234 116 E HA 0.626 4.976 4.350 -0.000 0.000 0.266 116 E C -1.515 175.090 176.600 0.009 0.000 0.877 116 E CA -0.825 55.547 56.400 -0.046 0.000 0.758 116 E CB 2.352 31.970 29.700 -0.137 0.000 1.170 116 E HN 0.847 nan 8.360 nan 0.000 0.415 117 T N 2.146 116.658 114.554 -0.070 0.000 2.843 117 T HA 0.483 4.833 4.350 -0.000 0.000 0.302 117 T C -1.656 172.915 174.700 -0.214 0.000 1.232 117 T CA -0.648 61.401 62.100 -0.085 0.000 1.009 117 T CB 0.764 69.606 68.868 -0.043 0.000 1.254 117 T HN 0.378 nan 8.240 nan 0.000 0.504 118 F N 2.124 122.074 119.950 -0.000 0.000 2.410 118 F HA 0.624 5.151 4.527 -0.000 0.000 0.348 118 F C 0.337 176.153 175.800 0.027 0.000 1.106 118 F CA -0.200 57.797 58.000 -0.004 0.000 1.163 118 F CB 1.381 40.382 39.000 0.002 0.000 1.129 118 F HN 0.219 nan 8.300 nan 0.000 0.516 119 V N 3.120 123.154 119.914 0.200 0.000 2.769 119 V HA 0.333 4.453 4.120 -0.000 0.000 0.312 119 V C -0.499 175.701 176.094 0.177 0.000 1.061 119 V CA -1.144 61.249 62.300 0.156 0.000 0.931 119 V CB 2.121 33.967 31.823 0.039 0.000 1.010 119 V HN 0.591 nan 8.190 nan 0.000 0.433 120 E N 3.871 124.156 120.200 0.143 0.000 2.115 120 E HA 0.480 4.830 4.350 -0.000 0.000 0.282 120 E C -1.039 175.617 176.600 0.094 0.000 0.987 120 E CA -0.213 56.258 56.400 0.117 0.000 0.797 120 E CB 1.575 31.327 29.700 0.087 0.000 1.086 120 E HN 0.489 nan 8.360 nan 0.000 0.397 121 I N 5.218 125.842 120.570 0.090 0.000 2.503 121 I HA 0.163 4.333 4.170 -0.000 0.000 0.277 121 I C -1.929 174.211 176.117 0.038 0.000 1.078 121 I CA -2.082 59.241 61.300 0.037 0.000 1.184 121 I CB 0.988 38.976 38.000 -0.020 0.000 1.353 121 I HN 0.235 nan 8.210 nan 0.000 0.490 122 P HA -0.286 nan 4.420 nan 0.000 0.217 122 P C 1.708 179.036 177.300 0.048 0.000 1.162 122 P CA 1.551 64.677 63.100 0.044 0.000 0.901 122 P CB 0.297 32.020 31.700 0.040 0.000 0.793 123 A N -0.825 122.013 122.820 0.031 0.000 2.148 123 A HA -0.159 4.160 4.320 -0.000 0.000 0.222 123 A C 1.859 179.508 177.584 0.108 0.000 1.161 123 A CA 2.172 54.251 52.037 0.069 0.000 0.662 123 A CB -1.394 17.622 19.000 0.026 0.000 0.799 123 A HN 0.290 nan 8.150 nan 0.000 0.466 124 V N -5.549 114.406 119.914 0.068 0.000 3.477 124 V HA 0.640 4.760 4.120 -0.000 0.000 0.297 124 V C 0.600 176.767 176.094 0.122 0.000 1.433 124 V CA 0.305 62.675 62.300 0.116 0.000 1.052 124 V CB -0.622 31.259 31.823 0.098 0.000 0.895 124 V HN 1.463 nan 8.190 nan 0.000 0.438 125 G N 1.536 110.395 108.800 0.098 0.000 2.347 125 G HA2 0.100 4.060 3.960 -0.000 0.000 0.321 125 G HA3 0.100 4.060 3.960 -0.000 0.000 0.321 125 G C -0.075 174.870 174.900 0.075 0.000 1.412 125 G CA -0.122 45.030 45.100 0.087 0.000 0.990 125 G HN 0.479 nan 8.290 nan 0.000 0.637 126 K N -0.799 119.635 120.400 0.056 0.000 2.116 126 K HA 0.100 4.420 4.320 -0.000 0.000 0.203 126 K C 0.180 176.803 176.600 0.038 0.000 1.052 126 K CA 0.941 57.253 56.287 0.041 0.000 0.952 126 K CB 0.091 32.606 32.500 0.025 0.000 0.729 126 K HN 0.368 nan 8.250 nan 0.000 0.446 127 D N 3.800 124.224 120.400 0.040 0.000 2.450 127 D HA 0.093 4.733 4.640 -0.000 0.000 0.247 127 D C -2.135 174.206 176.300 0.068 0.000 1.162 127 D CA -0.914 53.098 54.000 0.021 0.000 0.879 127 D CB 0.821 41.632 40.800 0.018 0.000 1.163 127 D HN 0.135 nan 8.370 nan 0.000 0.472 128 P HA 0.061 nan 4.420 nan 0.000 0.269 128 P C -0.542 176.937 177.300 0.298 0.000 1.217 128 P CA -0.188 63.002 63.100 0.149 0.000 0.783 128 P CB 0.457 32.200 31.700 0.071 0.000 0.898 129 F N 1.363 121.432 119.950 0.197 0.000 2.422 129 F HA 0.379 4.906 4.527 -0.000 0.000 0.333 129 F C 0.935 176.775 175.800 0.066 0.000 1.095 129 F CA -0.895 57.189 58.000 0.141 0.000 1.038 129 F CB 1.195 40.215 39.000 0.034 0.000 1.156 129 F HN 0.072 nan 8.300 nan 0.000 0.483 130 R N 4.532 124.813 120.500 -0.365 0.000 2.272 130 R HA 0.512 4.852 4.340 -0.000 0.000 0.334 130 R C -1.085 174.984 176.300 -0.385 0.000 1.117 130 R CA -0.278 55.446 56.100 -0.626 0.000 0.966 130 R CB -0.064 29.845 30.300 -0.652 0.000 1.049 130 R HN 0.715 nan 8.270 nan 0.000 0.477 131 A N 6.595 129.151 122.820 -0.441 0.000 2.269 131 A HA 0.359 4.679 4.320 -0.000 0.000 0.302 131 A C -0.075 177.158 177.584 -0.585 0.000 1.266 131 A CA -0.593 51.029 52.037 -0.693 0.000 0.894 131 A CB 0.323 18.735 19.000 -0.980 0.000 1.147 131 A HN 0.801 nan 8.150 nan 0.000 0.537 132 I N 3.592 123.856 120.570 -0.511 0.000 2.347 132 I HA 0.221 4.391 4.170 -0.000 0.000 0.283 132 I C -1.147 174.688 176.117 -0.470 0.000 1.058 132 I CA -0.173 60.904 61.300 -0.370 0.000 1.202 132 I CB 0.348 38.245 38.000 -0.172 0.000 1.386 132 I HN 0.513 nan 8.210 nan 0.000 0.475 133 F N 6.934 126.555 119.950 -0.548 0.000 2.390 133 F HA 0.425 4.952 4.527 0.000 0.000 0.361 133 F C 0.396 175.931 175.800 -0.441 0.000 1.124 133 F CA -0.445 57.197 58.000 -0.598 0.000 1.149 133 F CB 0.404 38.680 39.000 -1.207 0.000 1.160 133 F HN 0.236 nan 8.300 nan 0.000 0.501 134 I N 4.449 125.020 120.570 0.002 0.000 2.359 134 I HA 0.322 4.492 4.170 -0.000 0.000 0.284 134 I C 0.202 176.383 176.117 0.106 0.000 1.018 134 I CA -0.845 60.483 61.300 0.046 0.000 1.173 134 I CB 0.960 38.998 38.000 0.063 0.000 1.326 134 I HN 0.584 nan 8.210 nan 0.000 0.462 135 R N 3.121 123.691 120.500 0.117 0.000 3.405 135 R HA -0.204 4.136 4.340 -0.000 0.000 0.258 135 R C 0.242 176.664 176.300 0.204 0.000 1.030 135 R CA 0.399 56.596 56.100 0.162 0.000 0.691 135 R CB -1.303 29.065 30.300 0.113 0.000 1.093 135 R HN 0.731 nan 8.270 nan 0.000 0.448 136 A N 1.399 124.384 122.820 0.275 0.000 2.406 136 A HA 0.502 4.822 4.320 -0.000 0.000 0.243 136 A C -1.616 176.192 177.584 0.373 0.000 1.082 136 A CA -0.805 51.429 52.037 0.329 0.000 0.786 136 A CB 0.234 19.491 19.000 0.427 0.000 1.029 136 A HN 0.150 nan 8.150 nan 0.000 0.495 137 P HA 0.452 nan 4.420 nan 0.000 0.285 137 P C -1.100 176.301 177.300 0.167 0.000 1.280 137 P CA -0.708 62.482 63.100 0.150 0.000 0.862 137 P CB 1.417 33.171 31.700 0.090 0.000 1.153 138 R N 1.458 121.984 120.500 0.042 0.000 2.637 138 R HA 0.552 4.892 4.340 -0.000 0.000 0.291 138 R C -0.542 175.786 176.300 0.046 0.000 0.963 138 R CA -0.875 55.245 56.100 0.034 0.000 0.901 138 R CB 0.846 31.078 30.300 -0.114 0.000 1.160 138 R HN 0.435 nan 8.270 nan 0.000 0.457 139 I N 6.284 126.901 120.570 0.079 0.000 2.281 139 I HA 0.054 4.224 4.170 -0.000 0.000 0.293 139 I C 1.434 177.578 176.117 0.046 0.000 1.085 139 I CA -0.342 60.994 61.300 0.060 0.000 1.257 139 I CB 1.571 39.616 38.000 0.076 0.000 1.430 139 I HN 0.590 nan 8.210 nan 0.000 0.489 140 V N 1.899 121.827 119.914 0.024 0.000 3.461 140 V HA 0.224 4.344 4.120 -0.000 0.000 0.267 140 V C 0.587 176.691 176.094 0.016 0.000 1.186 140 V CA 0.766 63.075 62.300 0.014 0.000 1.154 140 V CB -0.433 31.388 31.823 -0.002 0.000 0.802 140 V HN 0.790 nan 8.190 nan 0.000 0.474 141 E N 1.463 121.676 120.200 0.022 0.000 2.506 141 E HA 0.253 4.603 4.350 -0.000 0.000 0.308 141 E C -1.081 175.533 176.600 0.024 0.000 0.931 141 E CA 0.189 56.601 56.400 0.020 0.000 0.800 141 E CB 2.015 31.722 29.700 0.012 0.000 1.292 141 E HN 0.529 nan 8.360 nan 0.000 0.401 142 T N 0.924 115.494 114.554 0.027 0.000 2.867 142 T HA 0.770 5.120 4.350 -0.000 0.000 0.282 142 T C 0.764 175.478 174.700 0.023 0.000 1.000 142 T CA -0.207 61.910 62.100 0.028 0.000 1.042 142 T CB 1.798 70.687 68.868 0.035 0.000 0.973 142 T HN 0.387 nan 8.240 nan 0.000 0.465 143 G N 1.032 109.845 108.800 0.021 0.000 2.553 143 G HA2 0.277 4.237 3.960 -0.000 0.000 0.278 143 G HA3 0.277 4.237 3.960 -0.000 0.000 0.278 143 G C 0.692 175.604 174.900 0.019 0.000 1.349 143 G CA -0.837 44.273 45.100 0.018 0.000 1.037 143 G HN 0.797 nan 8.290 nan 0.000 0.508 144 K N -0.351 120.059 120.400 0.016 0.000 2.002 144 K HA -0.065 4.255 4.320 -0.000 0.000 0.209 144 K C 1.767 178.378 176.600 0.018 0.000 1.048 144 K CA 1.381 57.677 56.287 0.016 0.000 0.930 144 K CB -0.031 32.477 32.500 0.013 0.000 0.714 144 K HN 0.291 nan 8.250 nan 0.000 0.438 145 N N 0.592 119.303 118.700 0.018 0.000 2.336 145 N HA 0.015 4.755 4.740 -0.000 0.000 0.189 145 N C -0.435 175.090 175.510 0.025 0.000 1.113 145 N CA 0.178 53.240 53.050 0.020 0.000 0.858 145 N CB 0.619 39.117 38.487 0.018 0.000 0.970 145 N HN -0.099 nan 8.380 nan 0.000 0.471 146 V N 2.258 122.188 119.914 0.026 0.000 2.421 146 V HA -0.004 4.116 4.120 -0.000 0.000 0.271 146 V C 0.699 176.813 176.094 0.033 0.000 1.031 146 V CA -0.186 62.132 62.300 0.030 0.000 1.032 146 V CB 0.249 32.089 31.823 0.029 0.000 1.009 146 V HN 0.177 nan 8.190 nan 0.000 0.477 147 E N 5.663 125.885 120.200 0.037 0.000 2.283 147 E HA 0.371 4.721 4.350 -0.000 0.000 0.278 147 E C -0.708 175.916 176.600 0.039 0.000 1.027 147 E CA -0.680 55.744 56.400 0.040 0.000 0.843 147 E CB 1.012 30.740 29.700 0.046 0.000 1.062 147 E HN 0.640 nan 8.360 nan 0.000 0.401 148 I N 6.680 127.274 120.570 0.040 0.000 2.291 148 I HA 0.053 4.223 4.170 -0.000 0.000 0.290 148 I C 0.753 176.891 176.117 0.035 0.000 1.050 148 I CA -0.230 61.096 61.300 0.043 0.000 1.245 148 I CB 0.808 38.839 38.000 0.051 0.000 1.405 148 I HN 0.682 nan 8.210 nan 0.000 0.478 149 L N 6.356 127.589 121.223 0.017 0.000 2.509 149 L HA 0.373 4.713 4.340 -0.000 0.000 0.222 149 L C 0.701 177.575 176.870 0.006 0.000 1.123 149 L CA 0.157 54.989 54.840 -0.014 0.000 0.856 149 L CB -0.044 41.953 42.059 -0.103 0.000 0.985 149 L HN 0.735 nan 8.230 nan 0.000 0.456 150 A N -0.593 122.259 122.820 0.053 0.000 2.586 150 A HA 0.561 4.881 4.320 -0.000 0.000 0.296 150 A C -0.522 177.147 177.584 0.142 0.000 1.040 150 A CA -0.235 51.857 52.037 0.091 0.000 0.701 150 A CB 0.890 19.950 19.000 0.099 0.000 1.277 150 A HN -0.008 nan 8.150 nan 0.000 0.413 151 T N -1.409 113.232 114.554 0.145 0.000 2.883 151 T HA 0.735 5.085 4.350 -0.000 0.000 0.301 151 T C -1.248 173.575 174.700 0.206 0.000 1.158 151 T CA -0.581 61.621 62.100 0.171 0.000 1.007 151 T CB 1.652 70.582 68.868 0.103 0.000 1.186 151 T HN 1.845 nan 8.240 nan 0.000 0.499 152 Y N 0.989 121.331 120.300 0.070 0.000 2.354 152 Y HA 0.470 5.020 4.550 0.000 0.000 0.330 152 Y C -0.102 175.780 175.900 -0.030 0.000 1.011 152 Y CA -0.685 57.423 58.100 0.014 0.000 1.099 152 Y CB 1.535 40.012 38.460 0.028 0.000 1.179 152 Y HN 1.096 nan 8.280 nan 0.000 0.442 153 D N 5.485 125.430 120.400 -0.758 0.000 2.735 153 D HA -0.317 4.323 4.640 -0.000 0.000 0.235 153 D C -0.508 175.606 176.300 -0.309 0.000 1.175 153 D CA 2.130 55.694 54.000 -0.727 0.000 0.683 153 D CB -1.000 39.286 40.800 -0.857 0.000 1.008 153 D HN 0.749 nan 8.370 nan 0.000 0.416 154 Y N -2.774 117.457 120.300 -0.114 0.000 4.929 154 Y HA -0.298 4.252 4.550 -0.000 0.000 0.253 154 Y C 0.374 176.270 175.900 -0.006 0.000 0.946 154 Y CA 1.025 59.096 58.100 -0.049 0.000 1.905 154 Y CB -1.520 36.904 38.460 -0.059 0.000 1.400 154 Y HN 0.363 nan 8.280 nan 0.000 0.531 155 D N 1.055 121.528 120.400 0.122 0.000 2.362 155 D HA 0.387 5.027 4.640 -0.000 0.000 0.247 155 D C -2.650 173.753 176.300 0.171 0.000 1.050 155 D CA -1.609 52.480 54.000 0.148 0.000 0.839 155 D CB 1.949 42.851 40.800 0.171 0.000 1.283 155 D HN -0.191 nan 8.370 nan 0.000 0.477 156 P HA 0.012 nan 4.420 nan 0.000 0.276 156 P C 0.934 178.364 177.300 0.216 0.000 1.243 156 P CA -0.218 62.975 63.100 0.155 0.000 0.768 156 P CB 0.884 32.650 31.700 0.109 0.000 0.856 157 V N 1.733 121.815 119.914 0.280 0.000 3.605 157 V HA 0.372 4.492 4.120 -0.000 0.000 0.284 157 V C 0.090 176.364 176.094 0.300 0.000 1.386 157 V CA 0.226 62.772 62.300 0.410 0.000 1.053 157 V CB 0.051 32.278 31.823 0.673 0.000 0.857 157 V HN 0.270 nan 8.190 nan 0.000 0.436 158 L N 2.603 123.937 121.223 0.186 0.000 2.555 158 L HA 0.766 5.106 4.340 -0.000 0.000 0.264 158 L C -0.690 176.196 176.870 0.027 0.000 0.972 158 L CA -0.648 54.227 54.840 0.057 0.000 0.876 158 L CB 1.710 43.809 42.059 0.067 0.000 1.216 158 L HN 0.194 nan 8.230 nan 0.000 0.415 159 V N 1.861 121.781 119.914 0.010 0.000 3.103 159 V HA 0.781 4.901 4.120 -0.000 0.000 0.318 159 V C -0.758 175.348 176.094 0.019 0.000 1.114 159 V CA -0.808 61.505 62.300 0.021 0.000 1.020 159 V CB 2.035 33.877 31.823 0.033 0.000 1.085 159 V HN 0.860 nan 8.190 nan 0.000 0.446 160 K N 1.276 121.698 120.400 0.036 0.000 2.615 160 K HA 0.460 4.779 4.320 -0.000 0.000 0.249 160 K C -1.332 175.300 176.600 0.053 0.000 0.977 160 K CA -0.309 56.013 56.287 0.058 0.000 0.833 160 K CB 1.831 34.384 32.500 0.088 0.000 1.208 160 K HN 1.017 nan 8.250 nan 0.000 0.443 161 E N 3.872 124.102 120.200 0.051 0.000 2.325 161 E HA 0.348 4.698 4.350 -0.000 0.000 0.248 161 E C 0.018 176.642 176.600 0.040 0.000 0.912 161 E CA 0.072 56.496 56.400 0.040 0.000 0.782 161 E CB 1.044 30.763 29.700 0.033 0.000 1.264 161 E HN 0.944 nan 8.360 nan 0.000 0.417 162 G N 4.617 113.438 108.800 0.035 0.000 2.509 162 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.259 162 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.259 162 G C 0.409 175.330 174.900 0.034 0.000 1.169 162 G CA 0.034 45.150 45.100 0.028 0.000 0.953 162 G HN 0.593 nan 8.290 nan 0.000 0.563 163 N N 1.279 120.000 118.700 0.034 0.000 2.322 163 N HA 0.254 4.994 4.740 -0.000 0.000 0.216 163 N C 0.273 175.844 175.510 0.101 0.000 1.144 163 N CA 0.355 53.430 53.050 0.042 0.000 0.830 163 N CB -0.068 38.429 38.487 0.017 0.000 1.034 163 N HN 0.469 nan 8.380 nan 0.000 0.484 164 I N 1.167 121.797 120.570 0.099 0.000 2.377 164 I HA 0.261 4.431 4.170 -0.000 0.000 0.293 164 I C -0.644 175.549 176.117 0.126 0.000 0.987 164 I CA -0.920 60.453 61.300 0.120 0.000 1.185 164 I CB 1.975 40.018 38.000 0.073 0.000 1.341 164 I HN -0.219 nan 8.210 nan 0.000 0.455 165 L N 6.952 128.270 121.223 0.158 0.000 2.372 165 L HA 0.798 5.138 4.340 -0.000 0.000 0.274 165 L C -0.705 176.250 176.870 0.142 0.000 0.988 165 L CA -0.144 54.770 54.840 0.123 0.000 0.833 165 L CB 1.307 43.419 42.059 0.089 0.000 1.236 165 L HN 0.672 nan 8.230 nan 0.000 0.410 166 A N 4.369 127.222 122.820 0.054 0.000 2.371 166 A HA 0.838 5.158 4.320 -0.000 0.000 0.311 166 A C -0.672 176.860 177.584 -0.086 0.000 1.068 166 A CA -0.247 51.784 52.037 -0.009 0.000 0.744 166 A CB 1.069 20.053 19.000 -0.027 0.000 1.239 166 A HN 1.067 nan 8.150 nan 0.000 0.435 167 C N 0.387 119.553 119.300 -0.223 0.000 2.889 167 C HA 0.838 5.298 4.460 -0.000 0.000 0.307 167 C C 1.195 175.927 174.990 -0.431 0.000 1.251 167 C CA 0.240 59.009 59.018 -0.415 0.000 1.593 167 C CB 1.060 28.244 27.740 -0.928 0.000 2.104 167 C HN 1.157 nan 8.230 nan 0.000 0.476 168 T N -1.269 113.130 114.554 -0.258 0.000 3.107 168 T HA 0.295 4.645 4.350 -0.000 0.000 0.249 168 T C 0.184 174.747 174.700 -0.228 0.000 1.096 168 T CA 0.103 62.153 62.100 -0.083 0.000 1.012 168 T CB -0.584 68.444 68.868 0.266 0.000 0.977 168 T HN 0.941 nan 8.240 nan 0.000 0.527 169 F N -0.406 119.245 119.950 -0.499 0.000 2.671 169 F HA 0.697 5.224 4.527 -0.000 0.000 0.373 169 F C 0.022 175.372 175.800 -0.751 0.000 1.122 169 F CA -1.741 55.739 58.000 -0.866 0.000 1.082 169 F CB 0.689 38.885 39.000 -1.340 0.000 1.399 169 F HN -0.135 nan 8.300 nan 0.000 0.509 170 H N 1.401 120.432 119.070 -0.064 0.000 2.632 170 H HA 0.241 4.797 4.556 -0.000 0.000 0.258 170 H C -2.043 173.343 175.328 0.096 0.000 1.278 170 H CA -1.845 54.169 56.048 -0.057 0.000 1.352 170 H CB 0.871 30.570 29.762 -0.105 0.000 1.418 170 H HN 0.398 nan 8.280 nan 0.000 0.513 171 P HA -0.161 nan 4.420 nan 0.000 0.220 171 P C 1.323 178.803 177.300 0.300 0.000 1.148 171 P CA 0.953 64.357 63.100 0.508 0.000 0.803 171 P CB 0.485 32.542 31.700 0.595 0.000 0.782 172 E N 0.793 121.073 120.200 0.133 0.000 2.338 172 E HA -0.117 4.233 4.350 -0.000 0.000 0.197 172 E C 1.807 178.335 176.600 -0.120 0.000 1.007 172 E CA 0.719 57.045 56.400 -0.122 0.000 0.849 172 E CB -1.049 28.282 29.700 -0.615 0.000 0.774 172 E HN 0.338 nan 8.360 nan 0.000 0.506 173 L N 1.650 122.841 121.223 -0.053 0.000 2.558 173 L HA 0.077 4.417 4.340 -0.000 0.000 0.225 173 L C 1.373 178.201 176.870 -0.070 0.000 1.128 173 L CA 0.752 55.544 54.840 -0.079 0.000 0.868 173 L CB -0.251 41.762 42.059 -0.078 0.000 1.006 173 L HN 0.160 nan 8.230 nan 0.000 0.454 174 T N -5.570 108.955 114.554 -0.048 0.000 2.922 174 T HA 0.240 4.590 4.350 -0.000 0.000 0.281 174 T C 0.361 175.018 174.700 -0.072 0.000 1.005 174 T CA -0.724 61.325 62.100 -0.085 0.000 0.982 174 T CB 1.797 70.573 68.868 -0.153 0.000 1.158 174 T HN -0.137 nan 8.240 nan 0.000 0.566 175 D N 0.115 120.463 120.400 -0.086 0.000 2.388 175 D HA 0.139 4.779 4.640 -0.000 0.000 0.221 175 D C -0.466 175.806 176.300 -0.046 0.000 1.133 175 D CA 0.001 53.965 54.000 -0.059 0.000 0.831 175 D CB 0.182 40.953 40.800 -0.048 0.000 0.962 175 D HN 0.483 nan 8.370 nan 0.000 0.502 176 D N 1.145 121.499 120.400 -0.077 0.000 2.365 176 D HA 0.107 4.747 4.640 -0.000 0.000 0.237 176 D C 1.282 177.699 176.300 0.195 0.000 1.190 176 D CA -0.260 53.715 54.000 -0.041 0.000 0.867 176 D CB 0.957 41.479 40.800 -0.463 0.000 1.050 176 D HN 0.085 nan 8.370 nan 0.000 0.491 177 L N 3.408 124.735 121.223 0.173 0.000 2.599 177 L HA 0.100 4.440 4.340 -0.000 0.000 0.230 177 L C 2.390 179.457 176.870 0.328 0.000 1.141 177 L CA -0.075 54.897 54.840 0.219 0.000 0.877 177 L CB 0.027 42.160 42.059 0.123 0.000 1.009 177 L HN 0.223 nan 8.230 nan 0.000 0.447 178 R N 0.621 121.338 120.500 0.362 0.000 2.113 178 R HA -0.191 4.149 4.340 -0.000 0.000 0.244 178 R C 2.173 178.646 176.300 0.289 0.000 1.142 178 R CA 1.530 57.832 56.100 0.336 0.000 0.953 178 R CB -0.434 30.096 30.300 0.383 0.000 0.860 178 R HN 0.349 nan 8.270 nan 0.000 0.438 179 L N -0.773 120.622 121.223 0.287 0.000 2.275 179 L HA -0.155 4.185 4.340 -0.000 0.000 0.215 179 L C 1.968 178.836 176.870 -0.002 0.000 1.119 179 L CA 1.090 55.939 54.840 0.014 0.000 0.790 179 L CB -0.318 41.648 42.059 -0.155 0.000 0.919 179 L HN 0.272 nan 8.230 nan 0.000 0.443 180 H N -0.788 118.384 119.070 0.170 0.000 2.403 180 H HA 0.005 4.561 4.556 -0.000 0.000 0.298 180 H C 2.344 177.784 175.328 0.187 0.000 1.059 180 H CA 0.933 57.105 56.048 0.207 0.000 1.363 180 H CB 0.170 30.106 29.762 0.290 0.000 1.410 180 H HN 0.112 nan 8.280 nan 0.000 0.528 181 R N -0.386 120.279 120.500 0.277 0.000 2.070 181 R HA -0.184 4.156 4.340 -0.000 0.000 0.233 181 R C 1.909 178.285 176.300 0.128 0.000 1.137 181 R CA 1.590 57.798 56.100 0.180 0.000 0.945 181 R CB -0.732 29.661 30.300 0.155 0.000 0.845 181 R HN 0.380 nan 8.270 nan 0.000 0.430 182 Y N 0.687 120.991 120.300 0.007 0.000 2.283 182 Y HA -0.329 4.221 4.550 -0.000 0.000 0.285 182 Y C 2.023 177.871 175.900 -0.087 0.000 1.176 182 Y CA 1.669 59.739 58.100 -0.050 0.000 1.229 182 Y CB -0.195 38.219 38.460 -0.076 0.000 0.975 182 Y HN 0.064 nan 8.280 nan 0.000 0.537 183 F N -0.201 119.697 119.950 -0.086 0.000 2.149 183 F HA -0.120 4.407 4.527 -0.000 0.000 0.294 183 F C 1.789 177.516 175.800 -0.122 0.000 1.095 183 F CA 1.400 59.279 58.000 -0.203 0.000 1.276 183 F CB -0.643 38.098 39.000 -0.432 0.000 1.023 183 F HN -0.040 nan 8.300 nan 0.000 0.480 184 L N 0.114 121.227 121.223 -0.183 0.000 2.131 184 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 184 L C 2.221 178.936 176.870 -0.259 0.000 1.092 184 L CA 1.465 56.162 54.840 -0.238 0.000 0.759 184 L CB -0.763 41.283 42.059 -0.021 0.000 0.903 184 L HN 0.133 nan 8.230 nan 0.000 0.435 185 E N 0.339 120.399 120.200 -0.233 0.000 2.333 185 E HA -0.163 4.187 4.350 -0.000 0.000 0.198 185 E C 1.928 178.348 176.600 -0.299 0.000 1.007 185 E CA 1.020 57.273 56.400 -0.245 0.000 0.845 185 E CB -0.066 29.462 29.700 -0.288 0.000 0.766 185 E HN 0.412 nan 8.360 nan 0.000 0.507 186 M N -0.493 118.879 119.600 -0.381 0.000 2.563 186 M HA 0.102 4.582 4.480 -0.000 0.000 0.231 186 M C -0.297 175.807 176.300 -0.326 0.000 1.136 186 M CA -0.087 55.004 55.300 -0.349 0.000 1.026 186 M CB 0.654 33.040 32.600 -0.357 0.000 1.597 186 M HN -0.166 nan 8.290 nan 0.000 0.495 187 V N 0.000 119.722 119.914 -0.320 0.000 2.409 187 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 187 V CA 0.000 62.154 62.300 -0.243 0.000 1.235 187 V CB 0.000 31.658 31.823 -0.275 0.000 1.184 187 V HN 0.000 nan 8.190 nan 0.000 0.556