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 1vp0_1_G DATA FIRST_RESID 2 DATA SEQUENCE QQLKTKYNDQ VRPALMQQFG YSSVMAVPRI EKIVVNEGLG SSKEDSKAID DATA SEQUENCE KAAKELALIT LQKPIITKAK KSISNFKLRQ GMPVGIKVTL RGERMYVFLE DATA SEQUENCE KLINIGLPRI RDFRGINPNA FDGRGNYNLG IKEQLIFPEI TYDMVDKTRG DATA SEQUENCE MDITIVTTAK TDEEARALLQ SMGLPFRK 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.975 176.000 -0.041 0.000 1.003 2 Q CA 0.000 55.780 55.803 -0.039 0.000 1.022 2 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 3 Q N 0.114 119.906 119.800 -0.013 0.000 1.910 3 Q HA -0.301 4.039 4.340 -0.000 0.000 0.230 3 Q C 1.659 177.660 176.000 0.002 0.000 2.776 3 Q CA 2.759 58.565 55.803 0.004 0.000 0.431 3 Q CB -1.464 27.290 28.738 0.027 0.000 0.683 3 Q HN 0.421 nan 8.270 nan 0.000 0.511 4 L N 0.235 121.461 121.223 0.005 0.000 2.221 4 L HA -0.028 4.312 4.340 -0.000 0.000 0.202 4 L C 2.252 179.066 176.870 -0.093 0.000 1.074 4 L CA 1.429 56.281 54.840 0.019 0.000 0.795 4 L CB -0.136 41.982 42.059 0.099 0.000 0.960 4 L HN 0.204 nan 8.230 nan 0.000 0.458 5 K N 0.288 120.473 120.400 -0.358 0.000 2.173 5 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 5 K C 1.624 178.126 176.600 -0.162 0.000 1.046 5 K CA 2.625 58.429 56.287 -0.805 0.000 0.929 5 K CB -0.858 31.132 32.500 -0.849 0.000 0.720 5 K HN 0.540 nan 8.250 nan 0.000 0.453 6 T N -2.131 112.373 114.554 -0.083 0.000 2.978 6 T HA 0.059 4.409 4.350 -0.000 0.000 0.262 6 T C 1.449 176.161 174.700 0.019 0.000 1.063 6 T CA 0.648 62.738 62.100 -0.017 0.000 1.140 6 T CB -0.114 68.742 68.868 -0.021 0.000 0.886 6 T HN 0.008 nan 8.240 nan 0.000 0.470 7 K N 0.474 120.895 120.400 0.035 0.000 2.627 7 K HA 0.263 4.583 4.320 -0.000 0.000 0.212 7 K C 0.379 177.047 176.600 0.113 0.000 1.041 7 K CA -0.307 56.011 56.287 0.051 0.000 1.205 7 K CB -0.552 31.976 32.500 0.046 0.000 0.936 7 K HN 0.662 nan 8.250 nan 0.000 0.489 8 Y N -1.893 118.362 120.300 -0.076 0.000 2.450 8 Y HA 0.148 4.698 4.550 -0.000 0.000 0.279 8 Y C 1.172 177.022 175.900 -0.082 0.000 1.106 8 Y CA 0.170 58.226 58.100 -0.072 0.000 1.143 8 Y CB 0.121 38.509 38.460 -0.120 0.000 1.328 8 Y HN 0.165 nan 8.280 nan 0.000 0.553 9 N N 0.758 119.454 118.700 -0.007 0.000 2.368 9 N HA -0.056 4.684 4.740 -0.000 0.000 0.176 9 N C 0.417 175.876 175.510 -0.085 0.000 1.021 9 N CA 1.838 54.834 53.050 -0.090 0.000 0.888 9 N CB -0.029 38.449 38.487 -0.016 0.000 0.995 9 N HN 0.616 nan 8.380 nan 0.000 0.437 10 D N -1.774 118.598 120.400 -0.047 0.000 2.500 10 D HA 0.024 4.664 4.640 -0.000 0.000 0.218 10 D C 1.630 177.911 176.300 -0.031 0.000 1.140 10 D CA -0.140 53.836 54.000 -0.039 0.000 0.830 10 D CB 0.107 40.893 40.800 -0.024 0.000 1.055 10 D HN 0.069 nan 8.370 nan 0.000 0.512 11 Q N 0.961 120.748 119.800 -0.023 0.000 2.363 11 Q HA 0.074 4.414 4.340 -0.000 0.000 0.192 11 Q C 0.754 176.739 176.000 -0.025 0.000 0.994 11 Q CA 1.174 56.970 55.803 -0.011 0.000 0.848 11 Q CB 0.364 29.110 28.738 0.013 0.000 0.987 11 Q HN 0.199 nan 8.270 nan 0.000 0.559 12 V N 0.913 120.814 119.914 -0.023 0.000 2.052 12 V HA 0.402 4.522 4.120 -0.000 0.000 0.281 12 V C 0.659 176.678 176.094 -0.125 0.000 1.668 12 V CA 0.264 62.538 62.300 -0.043 0.000 1.621 12 V CB -0.005 31.821 31.823 0.006 0.000 1.488 12 V HN 0.314 nan 8.190 nan 0.000 0.513 13 R N 2.051 122.481 120.500 -0.117 0.000 3.246 13 R HA 0.291 4.631 4.340 -0.000 0.000 0.144 13 R C -1.374 174.875 176.300 -0.085 0.000 0.772 13 R CA 0.478 56.487 56.100 -0.151 0.000 1.364 13 R CB -0.214 29.970 30.300 -0.194 0.000 1.665 13 R HN 0.452 nan 8.270 nan 0.000 0.520 14 P HA 0.166 nan 4.420 nan 0.000 0.219 14 P C 0.746 178.031 177.300 -0.025 0.000 1.154 14 P CA 1.626 64.703 63.100 -0.038 0.000 0.826 14 P CB 0.123 31.802 31.700 -0.034 0.000 0.795 15 A N 0.221 123.026 122.820 -0.025 0.000 1.940 15 A HA -0.245 4.075 4.320 -0.000 0.000 0.221 15 A C 2.154 179.739 177.584 0.001 0.000 1.190 15 A CA 1.820 53.848 52.037 -0.014 0.000 0.647 15 A CB -1.832 17.157 19.000 -0.018 0.000 0.821 15 A HN 0.124 nan 8.150 nan 0.000 0.457 16 L N -2.160 119.064 121.223 0.001 0.000 2.042 16 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 16 L C 2.677 179.585 176.870 0.063 0.000 1.076 16 L CA 1.714 56.574 54.840 0.033 0.000 0.749 16 L CB -0.452 41.622 42.059 0.025 0.000 0.893 16 L HN 0.333 nan 8.230 nan 0.000 0.432 17 M N -1.210 118.410 119.600 0.033 0.000 2.419 17 M HA -0.128 4.352 4.480 -0.000 0.000 0.264 17 M C 2.106 178.403 176.300 -0.006 0.000 1.082 17 M CA 1.288 56.599 55.300 0.019 0.000 1.119 17 M CB -0.399 32.199 32.600 -0.003 0.000 1.398 17 M HN 0.036 nan 8.290 nan 0.000 0.453 18 Q N -0.219 119.582 119.800 0.000 0.000 2.167 18 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 18 Q C 2.142 178.150 176.000 0.014 0.000 0.970 18 Q CA 1.348 57.148 55.803 -0.005 0.000 0.855 18 Q CB -0.184 28.551 28.738 -0.004 0.000 0.911 18 Q HN 0.557 nan 8.270 nan 0.000 0.438 19 Q N -0.972 118.855 119.800 0.045 0.000 2.013 19 Q HA -0.016 4.324 4.340 -0.000 0.000 0.195 19 Q C -0.538 175.564 176.000 0.169 0.000 0.974 19 Q CA 0.896 56.752 55.803 0.088 0.000 0.826 19 Q CB 0.369 29.161 28.738 0.089 0.000 0.895 19 Q HN 0.285 nan 8.270 nan 0.000 0.448 20 F N -0.033 119.920 119.950 0.005 0.000 2.749 20 F HA 0.467 4.994 4.527 -0.000 0.000 0.339 20 F C 0.189 176.005 175.800 0.026 0.000 1.211 20 F CA -0.351 57.652 58.000 0.006 0.000 1.099 20 F CB 1.050 40.050 39.000 -0.001 0.000 1.359 20 F HN 0.216 nan 8.300 nan 0.000 0.549 21 G N 3.376 112.090 108.800 -0.144 0.000 2.335 21 G HA2 0.178 4.138 3.960 -0.000 0.000 0.285 21 G HA3 0.178 4.138 3.960 -0.000 0.000 0.285 21 G C -1.700 173.328 174.900 0.215 0.000 1.448 21 G CA 0.345 45.446 45.100 0.001 0.000 1.070 21 G HN 0.845 nan 8.290 nan 0.000 0.564 22 Y N -3.147 117.171 120.300 0.030 0.000 2.638 22 Y HA 0.254 4.804 4.550 -0.000 0.000 0.334 22 Y C 0.972 176.888 175.900 0.026 0.000 1.182 22 Y CA -0.464 57.680 58.100 0.072 0.000 1.102 22 Y CB 0.784 39.285 38.460 0.068 0.000 1.343 22 Y HN 0.434 nan 8.280 nan 0.000 0.463 23 S N 1.488 117.395 115.700 0.345 0.000 2.626 23 S HA 0.006 4.476 4.470 -0.000 0.000 0.245 23 S C -0.323 174.391 174.600 0.189 0.000 0.973 23 S CA 1.139 59.470 58.200 0.218 0.000 0.959 23 S CB -0.511 62.787 63.200 0.163 0.000 0.762 23 S HN 0.415 nan 8.310 nan 0.000 0.539 24 S N -0.445 115.370 115.700 0.191 0.000 2.537 24 S HA 0.263 4.733 4.470 -0.000 0.000 0.270 24 S C 0.222 174.833 174.600 0.017 0.000 1.142 24 S CA -0.910 57.331 58.200 0.068 0.000 0.870 24 S CB 2.034 65.249 63.200 0.025 0.000 1.112 24 S HN 0.152 nan 8.310 nan 0.000 0.466 25 V N -0.539 119.374 119.914 -0.002 0.000 3.416 25 V HA 0.452 4.572 4.120 -0.000 0.000 0.334 25 V C 0.296 176.365 176.094 -0.043 0.000 1.271 25 V CA 0.612 62.900 62.300 -0.021 0.000 1.274 25 V CB -1.249 30.564 31.823 -0.016 0.000 1.153 25 V HN 0.874 nan 8.190 nan 0.000 0.433 26 M N -0.785 118.780 119.600 -0.059 0.000 3.011 26 M HA 0.436 4.916 4.480 -0.000 0.000 0.478 26 M C 1.568 177.794 176.300 -0.123 0.000 1.360 26 M CA 0.581 55.836 55.300 -0.075 0.000 0.835 26 M CB 0.793 33.365 32.600 -0.047 0.000 1.749 26 M HN 0.267 nan 8.290 nan 0.000 0.594 27 A N 0.632 123.351 122.820 -0.168 0.000 1.930 27 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 27 A C 1.096 178.461 177.584 -0.364 0.000 1.175 27 A CA 1.102 52.915 52.037 -0.374 0.000 0.627 27 A CB -0.742 17.959 19.000 -0.499 0.000 0.815 27 A HN 0.419 nan 8.150 nan 0.000 0.443 28 V N -1.980 117.805 119.914 -0.214 0.000 3.061 28 V HA 0.232 4.352 4.120 -0.000 0.000 0.306 28 V C -2.273 173.737 176.094 -0.140 0.000 1.118 28 V CA -1.749 60.456 62.300 -0.158 0.000 1.231 28 V CB -0.309 31.432 31.823 -0.137 0.000 0.956 28 V HN 0.360 nan 8.190 nan 0.000 0.499 29 P HA 0.322 nan 4.420 nan 0.000 0.271 29 P C -0.811 176.479 177.300 -0.017 0.000 1.216 29 P CA -0.097 62.976 63.100 -0.044 0.000 0.776 29 P CB 0.914 32.609 31.700 -0.008 0.000 0.881 30 R N 1.700 122.226 120.500 0.044 0.000 2.944 30 R HA 0.532 4.872 4.340 -0.000 0.000 0.233 30 R C 0.050 176.475 176.300 0.207 0.000 1.346 30 R CA -1.137 55.053 56.100 0.149 0.000 1.082 30 R CB -0.089 30.283 30.300 0.120 0.000 1.434 30 R HN 0.376 nan 8.270 nan 0.000 0.510 31 I N 1.947 122.684 120.570 0.278 0.000 2.472 31 I HA -0.016 4.154 4.170 -0.000 0.000 0.305 31 I C 1.034 177.198 176.117 0.078 0.000 1.196 31 I CA 0.618 62.010 61.300 0.153 0.000 1.613 31 I CB -0.580 37.456 38.000 0.061 0.000 1.501 31 I HN 0.614 nan 8.210 nan 0.000 0.754 32 E N 6.269 126.509 120.200 0.067 0.000 1.987 32 E HA -0.086 4.264 4.350 -0.000 0.000 0.200 32 E C 0.055 176.667 176.600 0.019 0.000 0.990 32 E CA 1.124 57.548 56.400 0.041 0.000 0.859 32 E CB 0.318 30.042 29.700 0.040 0.000 0.805 32 E HN 0.578 nan 8.360 nan 0.000 0.499 33 K N -0.045 120.365 120.400 0.016 0.000 2.328 33 K HA 0.301 4.621 4.320 -0.000 0.000 0.246 33 K C 0.651 177.248 176.600 -0.005 0.000 0.955 33 K CA -0.613 55.674 56.287 0.000 0.000 0.817 33 K CB 2.181 34.684 32.500 0.004 0.000 1.208 33 K HN 0.242 nan 8.250 nan 0.000 0.432 34 I N -1.485 119.072 120.570 -0.022 0.000 4.061 34 I HA 0.139 4.309 4.170 -0.000 0.000 0.254 34 I C 0.812 176.919 176.117 -0.016 0.000 1.038 34 I CA -0.286 60.999 61.300 -0.025 0.000 1.945 34 I CB -1.013 36.950 38.000 -0.063 0.000 1.592 34 I HN 0.443 nan 8.210 nan 0.000 0.449 35 V N 0.849 120.745 119.914 -0.030 0.000 3.815 35 V HA -0.280 3.840 4.120 -0.000 0.000 0.536 35 V C 1.259 177.351 176.094 -0.002 0.000 0.853 35 V CA 2.093 64.379 62.300 -0.022 0.000 2.198 35 V CB -1.238 30.575 31.823 -0.016 0.000 2.406 35 V HN 0.703 nan 8.190 nan 0.000 0.511 36 V N -4.769 115.148 119.914 0.005 0.000 3.219 36 V HA 0.454 4.574 4.120 -0.000 0.000 0.214 36 V C 0.300 176.403 176.094 0.015 0.000 1.433 36 V CA 0.641 62.955 62.300 0.023 0.000 1.301 36 V CB 0.141 31.988 31.823 0.040 0.000 1.160 36 V HN 1.619 nan 8.190 nan 0.000 0.505 37 N N 1.746 120.450 118.700 0.006 0.000 4.066 37 N HA -0.143 4.597 4.740 -0.000 0.000 0.315 37 N C -0.332 175.179 175.510 0.002 0.000 2.196 37 N CA 1.412 54.461 53.050 -0.001 0.000 2.981 37 N CB -0.440 38.042 38.487 -0.008 0.000 0.306 37 N HN 0.983 nan 8.380 nan 0.000 0.757 38 E N -0.033 120.166 120.200 -0.001 0.000 1.228 38 E HA 0.467 4.817 4.350 -0.000 0.000 0.132 38 E C -0.746 175.850 176.600 -0.008 0.000 2.147 38 E CA -0.010 56.389 56.400 -0.002 0.000 1.269 38 E CB 0.003 29.708 29.700 0.009 0.000 1.404 38 E HN 1.092 nan 8.360 nan 0.000 0.777 39 G N 1.500 110.296 108.800 -0.006 0.000 2.547 39 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.226 39 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.226 39 G C -0.315 174.573 174.900 -0.020 0.000 0.871 39 G CA 0.461 45.554 45.100 -0.011 0.000 1.142 39 G HN 0.253 nan 8.290 nan 0.000 0.362 40 L N 2.532 123.742 121.223 -0.022 0.000 2.939 40 L HA 0.552 4.892 4.340 -0.000 0.000 0.239 40 L C 1.434 178.280 176.870 -0.039 0.000 1.325 40 L CA 1.266 56.087 54.840 -0.033 0.000 1.170 40 L CB -0.749 41.293 42.059 -0.029 0.000 1.538 40 L HN 2.202 nan 8.230 nan 0.000 0.452 41 G N -0.293 108.485 108.800 -0.036 0.000 2.785 41 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.685 41 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.685 41 G C -0.124 174.763 174.900 -0.021 0.000 1.480 41 G CA -0.128 44.951 45.100 -0.035 0.000 0.915 41 G HN 0.550 nan 8.290 nan 0.000 0.576 42 S N 0.537 116.230 115.700 -0.012 0.000 2.670 42 S HA 0.420 4.890 4.470 -0.000 0.000 0.328 42 S C 1.533 176.131 174.600 -0.003 0.000 1.179 42 S CA 0.869 59.066 58.200 -0.005 0.000 1.194 42 S CB 0.305 63.505 63.200 0.001 0.000 1.359 42 S HN 1.600 nan 8.310 nan 0.000 0.555 43 S N 4.482 120.178 115.700 -0.006 0.000 2.297 43 S HA 0.183 4.653 4.470 -0.000 0.000 0.200 43 S C 0.184 174.783 174.600 -0.001 0.000 1.011 43 S CA 0.172 58.370 58.200 -0.004 0.000 0.938 43 S CB -0.183 63.011 63.200 -0.009 0.000 0.924 43 S HN 0.721 nan 8.310 nan 0.000 0.504 44 K N 2.865 123.263 120.400 -0.004 0.000 2.402 44 K HA 0.128 4.448 4.320 -0.000 0.000 0.279 44 K C 0.133 176.732 176.600 -0.001 0.000 1.082 44 K CA 0.525 56.810 56.287 -0.004 0.000 1.080 44 K CB -0.362 32.134 32.500 -0.007 0.000 0.899 44 K HN 0.597 nan 8.250 nan 0.000 0.469 45 E N 1.879 122.080 120.200 0.001 0.000 8.380 45 E HA -0.195 4.155 4.350 -0.000 0.000 0.467 45 E C -0.786 175.816 176.600 0.004 0.000 0.976 45 E CA 0.851 57.252 56.400 0.002 0.000 1.699 45 E CB 0.047 29.747 29.700 0.000 0.000 0.997 45 E HN 0.773 nan 8.360 nan 0.000 0.265 46 D N 2.720 123.124 120.400 0.006 0.000 2.941 46 D HA 0.103 4.743 4.640 -0.000 0.000 0.236 46 D C -0.792 175.512 176.300 0.006 0.000 1.147 46 D CA 0.606 54.611 54.000 0.008 0.000 0.975 46 D CB -0.952 39.853 40.800 0.009 0.000 1.162 46 D HN 0.592 nan 8.370 nan 0.000 0.444 47 S N 0.263 115.966 115.700 0.005 0.000 3.734 47 S HA -0.160 4.310 4.470 -0.000 0.000 0.531 47 S C 0.453 175.054 174.600 0.002 0.000 0.757 47 S CA 0.621 58.823 58.200 0.003 0.000 1.388 47 S CB -1.305 61.898 63.200 0.004 0.000 0.878 47 S HN 0.753 nan 8.310 nan 0.000 0.735 48 K N -0.903 119.498 120.400 0.001 0.000 2.084 48 K HA 0.323 4.643 4.320 -0.000 0.000 0.146 48 K C 0.920 177.520 176.600 -0.001 0.000 2.005 48 K CA 0.519 56.806 56.287 -0.000 0.000 1.016 48 K CB -0.446 32.054 32.500 0.000 0.000 1.999 48 K HN 0.593 nan 8.250 nan 0.000 0.451 49 A N 0.968 123.786 122.820 -0.002 0.000 2.456 49 A HA 0.258 4.578 4.320 -0.000 0.000 0.237 49 A C 1.438 179.019 177.584 -0.004 0.000 1.217 49 A CA -0.188 51.847 52.037 -0.003 0.000 0.962 49 A CB -0.212 18.785 19.000 -0.004 0.000 1.079 49 A HN 0.328 nan 8.150 nan 0.000 0.536 50 I N -2.896 117.672 120.570 -0.003 0.000 3.001 50 I HA -0.070 4.100 4.170 -0.000 0.000 0.268 50 I C 1.000 177.115 176.117 -0.003 0.000 1.267 50 I CA 1.003 62.301 61.300 -0.004 0.000 1.472 50 I CB -0.341 37.657 38.000 -0.003 0.000 1.089 50 I HN -0.020 nan 8.210 nan 0.000 0.468 51 D N 2.183 122.581 120.400 -0.002 0.000 2.218 51 D HA -0.162 4.478 4.640 -0.000 0.000 0.204 51 D C 1.419 177.718 176.300 -0.001 0.000 0.976 51 D CA 1.247 55.247 54.000 -0.001 0.000 0.853 51 D CB 0.063 40.862 40.800 -0.001 0.000 0.939 51 D HN 0.256 nan 8.370 nan 0.000 0.481 52 K N 0.002 120.400 120.400 -0.003 0.000 2.862 52 K HA 0.283 4.603 4.320 -0.000 0.000 0.229 52 K C -0.079 176.518 176.600 -0.005 0.000 1.107 52 K CA -0.152 56.133 56.287 -0.005 0.000 1.222 52 K CB -0.134 32.361 32.500 -0.008 0.000 1.067 52 K HN -0.040 nan 8.250 nan 0.000 0.464 53 A N -1.463 121.356 122.820 -0.001 0.000 2.487 53 A HA 0.375 4.695 4.320 -0.000 0.000 0.192 53 A C 1.077 178.663 177.584 0.004 0.000 1.709 53 A CA 0.272 52.309 52.037 0.000 0.000 1.105 53 A CB -0.408 18.590 19.000 -0.004 0.000 1.081 53 A HN 0.268 nan 8.150 nan 0.000 0.445 54 A N 1.151 123.973 122.820 0.004 0.000 1.896 54 A HA 0.217 4.537 4.320 -0.000 0.000 0.213 54 A C 1.743 179.332 177.584 0.007 0.000 1.306 54 A CA 1.297 53.336 52.037 0.004 0.000 0.626 54 A CB -0.403 18.598 19.000 0.001 0.000 0.994 54 A HN 0.274 nan 8.150 nan 0.000 0.475 55 K N 0.155 120.559 120.400 0.007 0.000 2.281 55 K HA -0.156 4.164 4.320 -0.000 0.000 0.203 55 K C 1.486 178.097 176.600 0.017 0.000 1.046 55 K CA 1.497 57.789 56.287 0.009 0.000 0.938 55 K CB -0.133 32.371 32.500 0.007 0.000 0.737 55 K HN 0.391 nan 8.250 nan 0.000 0.458 56 E N 0.791 121.002 120.200 0.019 0.000 2.401 56 E HA -0.148 4.202 4.350 -0.000 0.000 0.199 56 E C 1.496 178.121 176.600 0.042 0.000 1.023 56 E CA 0.366 56.785 56.400 0.032 0.000 0.859 56 E CB -0.042 29.673 29.700 0.025 0.000 0.780 56 E HN 0.145 nan 8.360 nan 0.000 0.523 57 L N -0.180 121.062 121.223 0.032 0.000 2.095 57 L HA 0.100 4.440 4.340 -0.000 0.000 0.204 57 L C 1.295 178.191 176.870 0.043 0.000 1.080 57 L CA 1.348 56.209 54.840 0.036 0.000 0.759 57 L CB -0.289 41.783 42.059 0.022 0.000 0.914 57 L HN 0.015 nan 8.230 nan 0.000 0.439 58 A N -0.168 122.669 122.820 0.030 0.000 3.117 58 A HA 0.273 4.593 4.320 -0.000 0.000 0.255 58 A C 0.340 177.940 177.584 0.027 0.000 1.583 58 A CA -0.223 51.829 52.037 0.025 0.000 1.234 58 A CB -1.087 17.919 19.000 0.010 0.000 1.076 58 A HN 0.281 nan 8.150 nan 0.000 0.653 59 L N 0.548 121.797 121.223 0.043 0.000 2.783 59 L HA 0.550 4.890 4.340 -0.000 0.000 0.235 59 L C 0.202 177.068 176.870 -0.008 0.000 1.260 59 L CA 0.227 55.093 54.840 0.042 0.000 1.184 59 L CB 0.024 42.138 42.059 0.091 0.000 1.472 59 L HN 0.449 nan 8.230 nan 0.000 0.426 60 I N -1.509 119.031 120.570 -0.050 0.000 5.321 60 I HA 0.134 4.304 4.170 -0.000 0.000 0.379 60 I C -0.003 176.078 176.117 -0.061 0.000 0.925 60 I CA 0.922 62.121 61.300 -0.169 0.000 1.664 60 I CB 0.153 38.060 38.000 -0.155 0.000 2.602 60 I HN 0.326 nan 8.210 nan 0.000 0.841 61 T N 0.107 114.666 114.554 0.007 0.000 2.648 61 T HA 0.646 4.996 4.350 -0.000 0.000 0.304 61 T C -2.095 172.605 174.700 -0.001 0.000 1.312 61 T CA -0.471 61.638 62.100 0.015 0.000 1.023 61 T CB 0.811 69.706 68.868 0.046 0.000 1.612 61 T HN 0.014 nan 8.240 nan 0.000 0.487 62 L N 2.033 123.250 121.223 -0.011 0.000 2.381 62 L HA 0.652 4.992 4.340 -0.000 0.000 0.274 62 L C -0.051 176.804 176.870 -0.025 0.000 0.988 62 L CA -0.428 54.403 54.840 -0.014 0.000 0.824 62 L CB 1.799 43.851 42.059 -0.012 0.000 1.263 62 L HN 0.698 nan 8.230 nan 0.000 0.410 63 Q N 2.913 122.698 119.800 -0.024 0.000 2.010 63 Q HA 0.020 4.360 4.340 -0.000 0.000 0.219 63 Q C -0.749 175.236 176.000 -0.024 0.000 0.811 63 Q CA -0.252 55.533 55.803 -0.031 0.000 0.959 63 Q CB 0.901 29.610 28.738 -0.050 0.000 1.297 63 Q HN 0.698 nan 8.270 nan 0.000 0.385 64 K N -0.239 120.151 120.400 -0.016 0.000 4.748 64 K HA -0.180 4.140 4.320 -0.000 0.000 0.277 64 K C -2.652 173.941 176.600 -0.012 0.000 0.718 64 K CA 0.283 56.562 56.287 -0.012 0.000 0.750 64 K CB -1.342 31.151 32.500 -0.011 0.000 2.012 64 K HN -0.003 nan 8.250 nan 0.000 0.392 65 P HA 0.024 nan 4.420 nan 0.000 0.269 65 P C 0.591 177.886 177.300 -0.008 0.000 1.209 65 P CA -0.397 62.697 63.100 -0.010 0.000 0.776 65 P CB 0.452 32.149 31.700 -0.006 0.000 0.876 66 I N 2.274 122.839 120.570 -0.008 0.000 3.976 66 I HA 0.117 4.287 4.170 -0.000 0.000 0.337 66 I C 1.451 177.565 176.117 -0.006 0.000 1.359 66 I CA -0.237 61.059 61.300 -0.007 0.000 1.098 66 I CB -1.157 36.839 38.000 -0.007 0.000 1.027 66 I HN 0.357 nan 8.210 nan 0.000 0.394 67 I N 0.422 120.988 120.570 -0.006 0.000 3.832 67 I HA -0.468 3.702 4.170 -0.000 0.000 0.153 67 I C 0.947 177.061 176.117 -0.006 0.000 0.360 67 I CA 1.573 62.870 61.300 -0.005 0.000 1.243 67 I CB -1.098 36.899 38.000 -0.004 0.000 1.088 67 I HN 0.573 nan 8.210 nan 0.000 0.223 68 T N -1.534 113.017 114.554 -0.006 0.000 0.541 68 T HA -0.301 4.049 4.350 -0.000 0.000 0.774 68 T C -0.082 174.615 174.700 -0.004 0.000 0.992 68 T CA 1.228 63.325 62.100 -0.006 0.000 4.077 68 T CB -0.434 68.430 68.868 -0.007 0.000 2.303 68 T HN 0.811 nan 8.240 nan 0.000 0.398 69 K N -0.503 119.894 120.400 -0.004 0.000 2.575 69 K HA 0.670 4.990 4.320 -0.000 0.000 0.279 69 K C 0.483 177.082 176.600 -0.003 0.000 0.969 69 K CA -0.219 56.067 56.287 -0.002 0.000 0.868 69 K CB 1.413 33.914 32.500 0.000 0.000 1.457 69 K HN 0.721 nan 8.250 nan 0.000 0.426 70 A N 2.042 124.861 122.820 -0.002 0.000 2.478 70 A HA 0.332 4.652 4.320 -0.000 0.000 0.210 70 A C -0.457 177.128 177.584 0.003 0.000 1.728 70 A CA 0.682 52.718 52.037 -0.002 0.000 0.622 70 A CB 0.061 19.058 19.000 -0.004 0.000 1.231 70 A HN 0.548 nan 8.150 nan 0.000 0.497 71 K N -0.377 120.027 120.400 0.008 0.000 2.550 71 K HA 0.279 4.599 4.320 -0.000 0.000 0.252 71 K C -1.807 174.803 176.600 0.017 0.000 0.943 71 K CA -0.702 55.592 56.287 0.011 0.000 0.806 71 K CB 2.074 34.581 32.500 0.011 0.000 1.289 71 K HN 0.350 nan 8.250 nan 0.000 0.435 72 K N 1.092 121.501 120.400 0.016 0.000 2.284 72 K HA 0.246 4.566 4.320 -0.000 0.000 0.287 72 K C 0.264 176.876 176.600 0.020 0.000 1.081 72 K CA 0.492 56.790 56.287 0.019 0.000 0.910 72 K CB 0.684 33.193 32.500 0.015 0.000 1.088 72 K HN 0.555 nan 8.250 nan 0.000 0.478 73 S N 4.218 119.934 115.700 0.027 0.000 2.184 73 S HA 0.087 4.557 4.470 -0.000 0.000 0.253 73 S C 1.001 175.621 174.600 0.033 0.000 0.950 73 S CA -0.192 58.023 58.200 0.025 0.000 1.541 73 S CB -0.282 62.933 63.200 0.024 0.000 1.172 73 S HN 0.466 nan 8.310 nan 0.000 0.577 74 I N 3.393 123.993 120.570 0.049 0.000 2.032 74 I HA -0.090 4.080 4.170 -0.000 0.000 0.228 74 I C 1.964 178.103 176.117 0.037 0.000 1.030 74 I CA 2.324 63.665 61.300 0.068 0.000 1.318 74 I CB -2.184 35.886 38.000 0.116 0.000 1.049 74 I HN 1.008 nan 8.210 nan 0.000 0.387 75 S N 0.408 116.129 115.700 0.036 0.000 3.581 75 S HA -0.293 4.177 4.470 -0.000 0.000 0.354 75 S C 0.370 174.961 174.600 -0.014 0.000 1.059 75 S CA 1.463 59.671 58.200 0.014 0.000 1.060 75 S CB -2.552 60.651 63.200 0.005 0.000 0.908 75 S HN 0.815 nan 8.310 nan 0.000 0.475 76 N N -0.819 117.867 118.700 -0.023 0.000 3.153 76 N HA 0.381 5.121 4.740 -0.000 0.000 0.177 76 N C 0.992 176.438 175.510 -0.107 0.000 1.389 76 N CA -0.009 52.962 53.050 -0.132 0.000 1.117 76 N CB -0.216 38.135 38.487 -0.227 0.000 1.201 76 N HN 0.105 nan 8.380 nan 0.000 0.503 77 F N 1.028 120.977 119.950 -0.000 0.000 2.011 77 F HA 0.017 4.544 4.527 -0.000 0.000 0.296 77 F C 1.788 177.588 175.800 -0.001 0.000 1.144 77 F CA 1.609 59.609 58.000 -0.000 0.000 1.185 77 F CB -0.352 38.648 39.000 -0.000 0.000 0.961 77 F HN 0.293 nan 8.300 nan 0.000 0.485 78 K N -3.146 117.385 120.400 0.218 0.000 1.617 78 K HA 0.466 4.786 4.320 -0.000 0.000 0.274 78 K C -1.660 174.990 176.600 0.084 0.000 0.689 78 K CA -0.496 55.859 56.287 0.112 0.000 0.367 78 K CB -0.271 32.286 32.500 0.094 0.000 2.461 78 K HN -0.209 nan 8.250 nan 0.000 0.857 79 L N 1.295 122.553 121.223 0.059 0.000 1.299 79 L HA -0.194 4.146 4.340 -0.000 0.000 0.392 79 L C -0.420 176.469 176.870 0.031 0.000 1.003 79 L CA 0.756 55.620 54.840 0.041 0.000 1.227 79 L CB -0.474 41.614 42.059 0.048 0.000 0.619 79 L HN 0.609 nan 8.230 nan 0.000 0.333 80 R N 2.106 122.619 120.500 0.022 0.000 3.416 80 R HA 0.461 4.801 4.340 -0.000 0.000 0.236 80 R C 0.325 176.632 176.300 0.012 0.000 1.576 80 R CA -0.717 55.393 56.100 0.016 0.000 1.011 80 R CB 0.009 30.318 30.300 0.014 0.000 1.670 80 R HN 0.552 nan 8.270 nan 0.000 0.519 81 Q N 0.338 120.144 119.800 0.009 0.000 2.515 81 Q HA 0.156 4.496 4.340 -0.000 0.000 0.212 81 Q C 0.257 176.260 176.000 0.006 0.000 0.970 81 Q CA 0.896 56.703 55.803 0.007 0.000 0.941 81 Q CB 0.373 29.115 28.738 0.006 0.000 0.998 81 Q HN 0.838 nan 8.270 nan 0.000 0.518 82 G N -0.460 108.343 108.800 0.006 0.000 5.362 82 G HA2 0.127 4.087 3.960 -0.000 0.000 0.208 82 G HA3 0.127 4.087 3.960 -0.000 0.000 0.208 82 G C -0.074 174.828 174.900 0.004 0.000 1.166 82 G CA -0.541 44.561 45.100 0.004 0.000 0.659 82 G HN -0.106 nan 8.290 nan 0.000 0.249 83 M N 0.858 120.461 119.600 0.006 0.000 2.114 83 M HA 0.331 4.811 4.480 -0.000 0.000 0.293 83 M C -1.070 175.231 176.300 0.002 0.000 1.201 83 M CA -2.263 53.040 55.300 0.005 0.000 1.107 83 M CB 0.641 33.246 32.600 0.009 0.000 1.405 83 M HN 0.073 nan 8.290 nan 0.000 0.486 84 P HA -0.002 nan 4.420 nan 0.000 0.200 84 P C 1.007 178.303 177.300 -0.007 0.000 1.204 84 P CA 1.994 65.092 63.100 -0.003 0.000 0.886 84 P CB -0.099 31.599 31.700 -0.004 0.000 0.718 85 V N -3.848 116.060 119.914 -0.011 0.000 1.645 85 V HA -0.255 3.865 4.120 -0.000 0.000 0.045 85 V C 0.622 176.705 176.094 -0.019 0.000 0.716 85 V CA 2.032 64.321 62.300 -0.019 0.000 1.625 85 V CB -2.522 29.289 31.823 -0.020 0.000 1.729 85 V HN 0.643 nan 8.190 nan 0.000 0.794 86 G N -0.533 108.259 108.800 -0.013 0.000 3.247 86 G HA2 0.919 4.879 3.960 -0.000 0.000 0.199 86 G HA3 0.919 4.879 3.960 -0.000 0.000 0.199 86 G C -0.501 174.394 174.900 -0.009 0.000 1.172 86 G CA 0.101 45.194 45.100 -0.012 0.000 0.844 86 G HN 1.456 nan 8.290 nan 0.000 0.619 87 I N -4.541 116.024 120.570 -0.008 0.000 3.880 87 I HA 0.633 4.803 4.170 -0.000 0.000 0.268 87 I C 0.258 176.371 176.117 -0.008 0.000 0.951 87 I CA -0.592 60.704 61.300 -0.006 0.000 1.836 87 I CB 0.086 38.084 38.000 -0.004 0.000 1.091 87 I HN 0.576 nan 8.210 nan 0.000 0.391 88 K N -0.582 119.813 120.400 -0.008 0.000 7.969 88 K HA -0.004 4.316 4.320 -0.000 0.000 0.189 88 K C -0.571 176.020 176.600 -0.016 0.000 1.590 88 K CA 1.021 57.301 56.287 -0.012 0.000 0.918 88 K CB -1.849 30.643 32.500 -0.013 0.000 0.382 88 K HN 1.531 nan 8.250 nan 0.000 0.426 89 V N 0.019 119.920 119.914 -0.021 0.000 3.368 89 V HA -0.160 3.960 4.120 -0.000 0.000 0.484 89 V C -0.305 175.762 176.094 -0.044 0.000 0.682 89 V CA 1.061 63.342 62.300 -0.031 0.000 2.029 89 V CB -0.833 30.971 31.823 -0.031 0.000 2.476 89 V HN 0.679 nan 8.190 nan 0.000 0.502 90 T N 6.731 121.255 114.554 -0.049 0.000 2.743 90 T HA 0.672 5.022 4.350 -0.000 0.000 0.292 90 T C 0.377 175.025 174.700 -0.087 0.000 0.972 90 T CA 0.063 62.126 62.100 -0.061 0.000 0.967 90 T CB 0.519 69.359 68.868 -0.048 0.000 0.926 90 T HN 1.128 nan 8.240 nan 0.000 0.459 91 L N 0.993 122.142 121.223 -0.123 0.000 3.132 91 L HA 0.531 4.871 4.340 -0.000 0.000 0.333 91 L C 0.499 177.229 176.870 -0.234 0.000 1.293 91 L CA -1.216 53.518 54.840 -0.177 0.000 0.809 91 L CB 0.109 42.035 42.059 -0.222 0.000 1.244 91 L HN 0.312 nan 8.230 nan 0.000 0.586 92 R N 0.694 121.086 120.500 -0.181 0.000 2.571 92 R HA 0.942 5.282 4.340 -0.000 0.000 0.259 92 R C 0.109 176.300 176.300 -0.182 0.000 1.226 92 R CA 0.624 56.601 56.100 -0.205 0.000 1.157 92 R CB 0.336 30.541 30.300 -0.159 0.000 1.220 92 R HN 0.337 nan 8.270 nan 0.000 0.605 93 G N -0.124 108.563 108.800 -0.189 0.000 2.356 93 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.266 93 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.266 93 G C -0.630 174.227 174.900 -0.071 0.000 1.312 93 G CA -0.053 44.987 45.100 -0.101 0.000 0.922 93 G HN 0.419 nan 8.290 nan 0.000 0.480 94 E N -0.484 119.750 120.200 0.056 0.000 2.102 94 E HA 0.125 4.475 4.350 -0.000 0.000 0.190 94 E C 2.285 179.001 176.600 0.194 0.000 0.971 94 E CA 0.835 57.380 56.400 0.242 0.000 0.821 94 E CB -0.015 29.780 29.700 0.157 0.000 0.777 94 E HN 0.320 nan 8.360 nan 0.000 0.460 95 R N 0.906 121.447 120.500 0.068 0.000 2.241 95 R HA 0.030 4.370 4.340 -0.000 0.000 0.224 95 R C 1.944 178.284 176.300 0.067 0.000 1.101 95 R CA 0.903 57.048 56.100 0.076 0.000 0.995 95 R CB -0.395 29.932 30.300 0.045 0.000 0.870 95 R HN 0.256 nan 8.270 nan 0.000 0.463 96 M N -0.859 118.682 119.600 -0.099 0.000 2.358 96 M HA -0.189 4.291 4.480 -0.000 0.000 0.264 96 M C 0.691 176.871 176.300 -0.200 0.000 1.064 96 M CA 1.608 56.775 55.300 -0.221 0.000 1.093 96 M CB -0.055 32.297 32.600 -0.412 0.000 1.401 96 M HN 0.167 nan 8.290 nan 0.000 0.440 97 Y N -0.282 120.012 120.300 -0.011 0.000 2.206 97 Y HA -0.084 4.466 4.550 -0.000 0.000 0.292 97 Y C 2.256 178.173 175.900 0.029 0.000 1.123 97 Y CA 1.295 59.364 58.100 -0.052 0.000 1.142 97 Y CB -0.701 37.678 38.460 -0.136 0.000 1.006 97 Y HN -0.030 nan 8.280 nan 0.000 0.518 98 V N -0.512 119.523 119.914 0.201 0.000 3.444 98 V HA -0.201 3.919 4.120 -0.000 0.000 0.271 98 V C 1.389 177.579 176.094 0.159 0.000 1.188 98 V CA 1.058 63.446 62.300 0.147 0.000 1.168 98 V CB -1.142 30.755 31.823 0.124 0.000 0.810 98 V HN 0.273 nan 8.190 nan 0.000 0.500 99 F N -0.129 119.820 119.950 -0.002 0.000 2.714 99 F HA 0.260 4.787 4.527 -0.000 0.000 0.294 99 F C 1.707 177.517 175.800 0.018 0.000 1.120 99 F CA 0.687 58.682 58.000 -0.009 0.000 1.398 99 F CB 0.277 39.246 39.000 -0.051 0.000 1.120 99 F HN 0.063 nan 8.300 nan 0.000 0.589 100 L N -0.432 120.864 121.223 0.121 0.000 2.418 100 L HA -0.025 4.315 4.340 -0.000 0.000 0.218 100 L C 2.046 178.942 176.870 0.044 0.000 1.125 100 L CA 0.732 55.621 54.840 0.081 0.000 0.835 100 L CB -0.532 41.583 42.059 0.093 0.000 0.953 100 L HN 0.077 nan 8.230 nan 0.000 0.454 101 E N 2.273 122.492 120.200 0.031 0.000 2.204 101 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 101 E C 1.656 178.249 176.600 -0.011 0.000 0.989 101 E CA 1.108 57.520 56.400 0.019 0.000 0.824 101 E CB 0.145 29.860 29.700 0.025 0.000 0.756 101 E HN 0.528 nan 8.360 nan 0.000 0.477 102 K N -0.907 119.450 120.400 -0.072 0.000 2.455 102 K HA 0.227 4.547 4.320 -0.000 0.000 0.206 102 K C 0.795 177.369 176.600 -0.043 0.000 1.027 102 K CA -0.063 56.198 56.287 -0.042 0.000 1.113 102 K CB 0.514 32.938 32.500 -0.128 0.000 0.850 102 K HN 0.134 nan 8.250 nan 0.000 0.503 103 L N -0.191 121.014 121.223 -0.029 0.000 3.112 103 L HA 0.273 4.613 4.340 -0.000 0.000 0.166 103 L C 0.758 177.656 176.870 0.046 0.000 1.170 103 L CA -0.495 54.355 54.840 0.016 0.000 0.854 103 L CB 0.231 42.323 42.059 0.056 0.000 1.424 103 L HN 0.066 nan 8.230 nan 0.000 0.542 104 I N 1.793 122.401 120.570 0.063 0.000 3.600 104 I HA 0.025 4.195 4.170 -0.000 0.000 0.300 104 I C -0.003 176.151 176.117 0.063 0.000 1.284 104 I CA 0.907 62.257 61.300 0.083 0.000 1.259 104 I CB -2.004 36.050 38.000 0.089 0.000 1.081 104 I HN 0.444 nan 8.210 nan 0.000 0.465 105 N N -0.219 118.505 118.700 0.040 0.000 2.951 105 N HA 0.158 4.898 4.740 -0.000 0.000 0.319 105 N C 0.352 175.859 175.510 -0.004 0.000 0.803 105 N CA -0.481 52.582 53.050 0.023 0.000 1.448 105 N CB 0.454 38.949 38.487 0.014 0.000 1.136 105 N HN 0.035 nan 8.380 nan 0.000 1.433 106 I N 0.550 121.091 120.570 -0.049 0.000 3.381 106 I HA 0.273 4.443 4.170 -0.000 0.000 0.275 106 I C 1.630 177.669 176.117 -0.130 0.000 1.252 106 I CA 1.728 62.947 61.300 -0.135 0.000 1.292 106 I CB -0.119 37.715 38.000 -0.276 0.000 1.396 106 I HN 0.659 nan 8.210 nan 0.000 0.637 107 G N 2.879 111.553 108.800 -0.209 0.000 4.526 107 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 107 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 107 G C 1.078 175.928 174.900 -0.083 0.000 1.428 107 G CA 0.294 45.278 45.100 -0.194 0.000 0.928 107 G HN 0.693 nan 8.290 nan 0.000 0.639 108 L N 3.142 124.438 121.223 0.121 0.000 2.034 108 L HA -0.061 4.279 4.340 -0.000 0.000 0.217 108 L C 0.167 177.142 176.870 0.175 0.000 1.077 108 L CA 3.449 58.492 54.840 0.338 0.000 0.769 108 L CB -2.028 40.149 42.059 0.197 0.000 0.890 108 L HN 0.435 nan 8.230 nan 0.000 0.435 109 P HA -0.096 nan 4.420 nan 0.000 0.250 109 P C 0.566 177.854 177.300 -0.020 0.000 1.239 109 P CA 0.913 64.019 63.100 0.009 0.000 0.756 109 P CB 0.237 31.922 31.700 -0.024 0.000 1.013 110 R N -0.240 120.235 120.500 -0.041 0.000 3.444 110 R HA 0.261 4.601 4.340 -0.000 0.000 0.100 110 R C -0.006 176.212 176.300 -0.137 0.000 1.023 110 R CA -0.215 55.830 56.100 -0.091 0.000 0.802 110 R CB -0.678 29.533 30.300 -0.148 0.000 0.789 110 R HN -0.265 nan 8.270 nan 0.000 0.369 111 I N 3.606 123.975 120.570 -0.336 0.000 2.758 111 I HA -0.378 3.792 4.170 -0.000 0.000 0.126 111 I C 0.976 176.925 176.117 -0.281 0.000 0.885 111 I CA 1.669 62.632 61.300 -0.561 0.000 2.785 111 I CB -1.932 35.123 38.000 -1.576 0.000 0.581 111 I HN 0.721 nan 8.210 nan 0.000 0.352 112 R N 2.631 123.063 120.500 -0.113 0.000 3.934 112 R HA -0.271 4.069 4.340 -0.000 0.000 0.384 112 R C 0.869 177.206 176.300 0.061 0.000 0.241 112 R CA 2.462 58.556 56.100 -0.010 0.000 1.241 112 R CB -1.051 29.253 30.300 0.005 0.000 0.999 112 R HN 0.742 nan 8.270 nan 0.000 0.562 113 D N 1.145 121.607 120.400 0.103 0.000 2.676 113 D HA 0.023 4.663 4.640 -0.000 0.000 0.239 113 D C -0.116 176.292 176.300 0.180 0.000 1.213 113 D CA -0.058 54.006 54.000 0.106 0.000 0.835 113 D CB -0.515 40.325 40.800 0.068 0.000 1.009 113 D HN 0.131 nan 8.370 nan 0.000 0.479 114 F N 1.669 121.601 119.950 -0.030 0.000 2.571 114 F HA 0.076 4.603 4.527 -0.000 0.000 0.390 114 F C 1.567 177.345 175.800 -0.037 0.000 1.043 114 F CA 0.060 58.038 58.000 -0.037 0.000 1.164 114 F CB 0.632 39.607 39.000 -0.041 0.000 1.049 114 F HN -0.006 nan 8.300 nan 0.000 0.552 115 R N 1.792 122.188 120.500 -0.173 0.000 2.610 115 R HA 0.368 4.708 4.340 -0.000 0.000 0.171 115 R C 0.769 176.920 176.300 -0.248 0.000 0.892 115 R CA 0.210 56.221 56.100 -0.148 0.000 1.086 115 R CB -0.154 30.084 30.300 -0.104 0.000 1.320 115 R HN 0.672 nan 8.270 nan 0.000 0.582 116 G N 0.509 109.083 108.800 -0.376 0.000 2.816 116 G HA2 0.589 4.549 3.960 -0.000 0.000 0.288 116 G HA3 0.589 4.549 3.960 -0.000 0.000 0.288 116 G C -1.191 173.342 174.900 -0.611 0.000 1.334 116 G CA -0.485 44.373 45.100 -0.403 0.000 0.978 116 G HN -0.071 nan 8.290 nan 0.000 0.493 117 I N 2.017 122.176 120.570 -0.685 0.000 2.382 117 I HA 0.301 4.471 4.170 -0.000 0.000 0.285 117 I C -0.668 174.812 176.117 -1.063 0.000 1.007 117 I CA -0.870 59.951 61.300 -0.798 0.000 1.142 117 I CB 0.313 37.950 38.000 -0.606 0.000 1.289 117 I HN 0.585 nan 8.210 nan 0.000 0.453 118 N N 6.342 124.739 118.700 -0.504 0.000 3.923 118 N HA -0.127 4.613 4.740 -0.000 0.000 0.306 118 N C -2.584 172.765 175.510 -0.268 0.000 2.133 118 N CA -0.107 52.783 53.050 -0.267 0.000 2.838 118 N CB -0.559 37.899 38.487 -0.048 0.000 0.433 118 N HN 0.398 nan 8.380 nan 0.000 0.727 119 P HA 0.176 nan 4.420 nan 0.000 0.258 119 P C 0.405 177.699 177.300 -0.010 0.000 1.647 119 P CA -0.023 63.033 63.100 -0.074 0.000 1.099 119 P CB 0.323 31.993 31.700 -0.051 0.000 1.604 120 N N 2.875 121.588 118.700 0.021 0.000 1.911 120 N HA -0.432 4.308 4.740 -0.000 0.000 0.160 120 N C 1.208 176.866 175.510 0.246 0.000 0.585 120 N CA 2.719 55.868 53.050 0.164 0.000 1.293 120 N CB -1.778 36.859 38.487 0.251 0.000 1.355 120 N HN 0.481 nan 8.380 nan 0.000 0.425 121 A N 0.460 123.376 122.820 0.161 0.000 3.102 121 A HA -0.310 4.010 4.320 -0.000 0.000 0.332 121 A C 1.187 178.616 177.584 -0.258 0.000 1.862 121 A CA 3.939 55.918 52.037 -0.097 0.000 0.967 121 A CB -2.720 16.093 19.000 -0.311 0.000 1.442 121 A HN 1.888 nan 8.150 nan 0.000 0.640 122 F N -0.901 118.679 119.950 -0.617 0.000 1.434 122 F HA 0.062 4.589 4.527 -0.000 0.000 0.071 122 F C 0.383 176.185 175.800 0.003 0.000 0.174 122 F CA 1.877 59.717 58.000 -0.266 0.000 0.308 122 F CB -1.798 37.091 39.000 -0.186 0.000 0.713 122 F HN 2.430 nan 8.300 nan 0.000 0.666 123 D N -1.144 119.159 120.400 -0.162 0.000 10.696 123 D HA 0.341 4.981 4.640 -0.000 0.000 0.353 123 D C 0.927 177.228 176.300 0.001 0.000 3.125 123 D CA 2.898 56.773 54.000 -0.208 0.000 2.612 123 D CB -1.169 39.314 40.800 -0.528 0.000 1.223 123 D HN 2.331 nan 8.370 nan 0.000 0.947 124 G N 0.792 109.593 108.800 0.001 0.000 3.718 124 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.224 124 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.224 124 G C 0.436 175.372 174.900 0.060 0.000 1.328 124 G CA 1.480 46.596 45.100 0.027 0.000 0.974 124 G HN 0.709 nan 8.290 nan 0.000 0.579 125 R N -0.407 120.147 120.500 0.089 0.000 2.846 125 R HA 0.598 4.938 4.340 -0.000 0.000 0.263 125 R C 0.812 177.188 176.300 0.126 0.000 1.080 125 R CA -0.201 55.954 56.100 0.092 0.000 0.961 125 R CB 0.533 30.877 30.300 0.073 0.000 1.231 125 R HN 0.640 nan 8.270 nan 0.000 0.465 126 G N 0.233 109.096 108.800 0.105 0.000 3.440 126 G HA2 0.001 3.961 3.960 -0.000 0.000 0.263 126 G HA3 0.001 3.961 3.960 -0.000 0.000 0.263 126 G C 0.026 174.999 174.900 0.120 0.000 1.236 126 G CA -0.361 44.808 45.100 0.115 0.000 0.927 126 G HN 0.612 nan 8.290 nan 0.000 0.530 127 N N -0.887 117.888 118.700 0.126 0.000 2.806 127 N HA 0.112 4.852 4.740 -0.000 0.000 0.315 127 N C -0.811 174.764 175.510 0.109 0.000 1.738 127 N CA -0.817 52.290 53.050 0.095 0.000 0.993 127 N CB 0.407 38.925 38.487 0.052 0.000 1.324 127 N HN 0.063 nan 8.380 nan 0.000 0.493 128 Y N 3.024 123.384 120.300 0.101 0.000 2.697 128 Y HA 0.000 4.550 4.550 -0.000 0.000 0.349 128 Y C -0.061 175.900 175.900 0.102 0.000 1.120 128 Y CA -1.087 57.084 58.100 0.118 0.000 1.468 128 Y CB -0.243 38.320 38.460 0.172 0.000 1.182 128 Y HN 0.373 nan 8.280 nan 0.000 0.525 129 N N 6.347 124.510 118.700 -0.895 0.000 2.380 129 N HA 0.189 4.929 4.740 -0.000 0.000 0.292 129 N C -1.377 173.677 175.510 -0.760 0.000 1.302 129 N CA 0.148 52.807 53.050 -0.652 0.000 1.007 129 N CB 0.145 38.401 38.487 -0.386 0.000 1.408 129 N HN 0.415 nan 8.380 nan 0.000 0.487 130 L N 0.930 121.927 121.223 -0.376 0.000 2.545 130 L HA 0.815 5.155 4.340 -0.000 0.000 0.258 130 L C -0.007 176.871 176.870 0.013 0.000 0.942 130 L CA -0.126 54.653 54.840 -0.102 0.000 0.855 130 L CB 1.591 43.726 42.059 0.127 0.000 1.374 130 L HN 0.806 nan 8.230 nan 0.000 0.411 131 G N 3.075 111.904 108.800 0.048 0.000 2.339 131 G HA2 0.393 4.353 3.960 -0.000 0.000 0.302 131 G HA3 0.393 4.353 3.960 -0.000 0.000 0.302 131 G C -0.645 174.283 174.900 0.047 0.000 1.425 131 G CA -0.325 44.814 45.100 0.065 0.000 0.899 131 G HN 1.129 nan 8.290 nan 0.000 0.619 132 I N -2.229 118.362 120.570 0.035 0.000 2.766 132 I HA -0.260 3.910 4.170 -0.000 0.000 0.143 132 I C 0.564 176.675 176.117 -0.010 0.000 0.888 132 I CA 1.057 62.356 61.300 -0.001 0.000 2.752 132 I CB -0.239 37.764 38.000 0.006 0.000 0.591 132 I HN 0.753 nan 8.210 nan 0.000 0.353 133 K N 1.778 122.157 120.400 -0.036 0.000 2.638 133 K HA 0.384 4.704 4.320 -0.000 0.000 0.207 133 K C -0.539 176.044 176.600 -0.027 0.000 1.429 133 K CA 0.843 57.110 56.287 -0.032 0.000 0.957 133 K CB 0.552 33.018 32.500 -0.057 0.000 1.733 133 K HN 0.777 nan 8.250 nan 0.000 0.474 134 E N 0.165 120.343 120.200 -0.037 0.000 2.351 134 E HA 0.136 4.486 4.350 -0.000 0.000 0.253 134 E C -1.858 174.731 176.600 -0.018 0.000 1.125 134 E CA 0.037 56.428 56.400 -0.016 0.000 0.561 134 E CB 0.326 30.017 29.700 -0.015 0.000 1.082 134 E HN 0.099 nan 8.360 nan 0.000 0.418 135 Q N 1.217 121.004 119.800 -0.020 0.000 2.403 135 Q HA 0.305 4.645 4.340 -0.000 0.000 0.267 135 Q C -0.700 175.278 176.000 -0.036 0.000 0.991 135 Q CA -0.475 55.311 55.803 -0.029 0.000 0.906 135 Q CB 1.954 30.617 28.738 -0.124 0.000 1.422 135 Q HN 0.323 nan 8.270 nan 0.000 0.400 136 L N 2.548 123.765 121.223 -0.010 0.000 2.362 136 L HA 0.257 4.597 4.340 -0.000 0.000 0.204 136 L C 0.195 176.778 176.870 -0.479 0.000 1.060 136 L CA 0.649 55.454 54.840 -0.059 0.000 0.827 136 L CB 0.700 42.843 42.059 0.140 0.000 1.027 136 L HN 0.812 nan 8.230 nan 0.000 0.474 137 I N 0.229 120.514 120.570 -0.474 0.000 6.631 137 I HA -0.314 3.856 4.170 -0.000 0.000 0.126 137 I C -0.208 175.443 176.117 -0.775 0.000 1.826 137 I CA 0.588 61.541 61.300 -0.578 0.000 2.046 137 I CB -2.660 35.008 38.000 -0.553 0.000 3.516 137 I HN 0.215 nan 8.210 nan 0.000 0.172 138 F N -0.340 119.421 119.950 -0.314 0.000 2.764 138 F HA 0.260 4.787 4.527 -0.000 0.000 0.342 138 F C -1.178 174.474 175.800 -0.246 0.000 0.873 138 F CA -0.307 57.538 58.000 -0.259 0.000 1.086 138 F CB -0.782 38.086 39.000 -0.219 0.000 0.937 138 F HN 0.052 nan 8.300 nan 0.000 0.623 139 P HA -0.210 nan 4.420 nan 0.000 0.054 139 P C -0.090 177.202 177.300 -0.014 0.000 0.727 139 P CA 1.272 64.319 63.100 -0.088 0.000 1.037 139 P CB -0.440 31.213 31.700 -0.079 0.000 1.829 140 E N 1.147 121.342 120.200 -0.009 0.000 2.794 140 E HA 0.394 4.744 4.350 -0.000 0.000 0.203 140 E C 0.111 176.713 176.600 0.003 0.000 0.953 140 E CA -0.503 55.886 56.400 -0.018 0.000 1.284 140 E CB 0.323 29.982 29.700 -0.070 0.000 1.077 140 E HN 0.291 nan 8.360 nan 0.000 0.508 141 I N -0.265 120.327 120.570 0.037 0.000 3.363 141 I HA 0.163 4.333 4.170 -0.000 0.000 0.320 141 I C 1.169 177.345 176.117 0.099 0.000 1.293 141 I CA -0.026 61.312 61.300 0.063 0.000 0.905 141 I CB 1.422 39.470 38.000 0.080 0.000 1.311 141 I HN 0.077 nan 8.210 nan 0.000 0.485 142 T N 0.054 114.668 114.554 0.100 0.000 2.652 142 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 142 T C 1.130 175.944 174.700 0.190 0.000 1.039 142 T CA 2.117 64.280 62.100 0.105 0.000 1.153 142 T CB -0.560 68.345 68.868 0.062 0.000 0.863 142 T HN 0.751 nan 8.240 nan 0.000 0.428 143 Y N 1.468 121.776 120.300 0.014 0.000 4.490 143 Y HA -0.229 4.321 4.550 -0.000 0.000 0.233 143 Y C 0.636 176.541 175.900 0.008 0.000 1.101 143 Y CA 0.636 58.745 58.100 0.015 0.000 2.010 143 Y CB -1.932 36.540 38.460 0.021 0.000 1.622 143 Y HN 0.473 nan 8.280 nan 0.000 0.675 144 D N -1.591 118.798 120.400 -0.019 0.000 2.753 144 D HA 0.039 4.679 4.640 -0.000 0.000 0.291 144 D C 1.856 178.117 176.300 -0.065 0.000 1.075 144 D CA 0.682 54.659 54.000 -0.039 0.000 0.946 144 D CB -0.457 40.345 40.800 0.005 0.000 1.376 144 D HN 0.348 nan 8.370 nan 0.000 0.482 145 M N 1.840 121.417 119.600 -0.039 0.000 2.460 145 M HA 0.005 4.485 4.480 -0.000 0.000 0.263 145 M C 0.084 176.344 176.300 -0.066 0.000 1.071 145 M CA 0.690 55.968 55.300 -0.037 0.000 1.096 145 M CB -0.106 32.487 32.600 -0.012 0.000 1.408 145 M HN -0.335 nan 8.290 nan 0.000 0.463 146 V N 1.912 121.754 119.914 -0.120 0.000 2.686 146 V HA 0.243 4.363 4.120 -0.000 0.000 0.295 146 V C -0.355 175.625 176.094 -0.190 0.000 1.055 146 V CA -0.075 62.120 62.300 -0.175 0.000 1.050 146 V CB 0.918 32.537 31.823 -0.341 0.000 0.984 146 V HN 0.436 nan 8.190 nan 0.000 0.482 147 D N 3.118 123.437 120.400 -0.134 0.000 2.881 147 D HA 0.272 4.912 4.640 -0.000 0.000 0.238 147 D C -0.497 175.759 176.300 -0.073 0.000 1.368 147 D CA -0.272 53.663 54.000 -0.109 0.000 0.871 147 D CB 0.332 41.084 40.800 -0.079 0.000 1.516 147 D HN 0.384 nan 8.370 nan 0.000 0.544 148 K N -0.037 120.319 120.400 -0.074 0.000 1.956 148 K HA 0.808 5.128 4.320 -0.000 0.000 0.245 148 K C -1.187 175.390 176.600 -0.038 0.000 1.015 148 K CA -0.592 55.669 56.287 -0.043 0.000 0.864 148 K CB 1.703 34.187 32.500 -0.027 0.000 1.570 148 K HN 0.121 nan 8.250 nan 0.000 0.577 149 T N 1.122 115.663 114.554 -0.021 0.000 4.009 149 T HA 0.351 4.701 4.350 -0.000 0.000 0.323 149 T C -0.330 174.366 174.700 -0.007 0.000 0.760 149 T CA -0.466 61.624 62.100 -0.016 0.000 0.987 149 T CB 0.381 69.237 68.868 -0.019 0.000 1.070 149 T HN 0.514 nan 8.240 nan 0.000 0.471 150 R N 2.722 123.223 120.500 0.002 0.000 1.860 150 R HA 0.714 5.054 4.340 -0.000 0.000 0.139 150 R C 1.704 178.003 176.300 -0.003 0.000 0.745 150 R CA 1.431 57.535 56.100 0.005 0.000 1.556 150 R CB -0.921 29.390 30.300 0.018 0.000 0.584 150 R HN 1.234 nan 8.270 nan 0.000 0.653 151 G N -2.168 106.630 108.800 -0.003 0.000 2.409 151 G HA2 0.128 4.088 3.960 -0.000 0.000 0.421 151 G HA3 0.128 4.088 3.960 -0.000 0.000 0.421 151 G C -0.879 174.018 174.900 -0.005 0.000 1.259 151 G CA -0.534 44.562 45.100 -0.008 0.000 1.011 151 G HN 0.455 nan 8.290 nan 0.000 0.497 152 M N -1.254 118.341 119.600 -0.008 0.000 7.319 152 M HA 0.012 4.492 4.480 -0.000 0.000 0.192 152 M C 0.488 176.786 176.300 -0.002 0.000 0.480 152 M CA 2.509 57.804 55.300 -0.008 0.000 1.311 152 M CB -1.407 31.188 32.600 -0.009 0.000 0.421 152 M HN 1.719 nan 8.290 nan 0.000 0.219 153 D N -0.808 119.589 120.400 -0.005 0.000 3.124 153 D HA 0.902 5.542 4.640 -0.000 0.000 0.238 153 D C -0.948 175.355 176.300 0.005 0.000 1.319 153 D CA -0.184 53.816 54.000 -0.000 0.000 1.057 153 D CB 0.561 41.350 40.800 -0.019 0.000 1.244 153 D HN 0.560 nan 8.370 nan 0.000 0.634 154 I N -1.409 119.160 120.570 -0.001 0.000 2.802 154 I HA 0.392 4.562 4.170 -0.000 0.000 0.298 154 I C 0.299 176.404 176.117 -0.019 0.000 1.176 154 I CA -0.369 60.937 61.300 0.010 0.000 1.025 154 I CB 2.602 40.629 38.000 0.045 0.000 1.243 154 I HN 0.417 nan 8.210 nan 0.000 0.424 155 T N 3.009 117.557 114.554 -0.011 0.000 3.238 155 T HA 0.325 4.675 4.350 -0.000 0.000 0.242 155 T C 0.491 175.196 174.700 0.009 0.000 0.980 155 T CA -0.054 62.031 62.100 -0.026 0.000 1.235 155 T CB 0.207 69.060 68.868 -0.026 0.000 1.069 155 T HN 0.533 nan 8.240 nan 0.000 0.407 156 I N 3.922 124.503 120.570 0.017 0.000 6.313 156 I HA -0.175 3.995 4.170 -0.000 0.000 0.126 156 I C -0.515 175.629 176.117 0.044 0.000 1.413 156 I CA 0.040 61.357 61.300 0.028 0.000 2.511 156 I CB -0.834 37.190 38.000 0.040 0.000 2.664 156 I HN 0.009 nan 8.210 nan 0.000 0.292 157 V N 7.672 127.609 119.914 0.038 0.000 3.295 157 V HA 0.618 4.738 4.120 -0.000 0.000 0.308 157 V C 1.234 177.362 176.094 0.058 0.000 1.068 157 V CA 0.474 62.805 62.300 0.051 0.000 1.062 157 V CB 1.434 33.280 31.823 0.038 0.000 1.162 157 V HN 0.831 nan 8.190 nan 0.000 0.456 158 T N -3.734 110.860 114.554 0.066 0.000 3.488 158 T HA 0.141 4.491 4.350 -0.000 0.000 0.312 158 T C 0.164 174.901 174.700 0.062 0.000 0.931 158 T CA 0.424 62.568 62.100 0.074 0.000 0.982 158 T CB -0.166 68.757 68.868 0.092 0.000 1.198 158 T HN 0.785 nan 8.240 nan 0.000 0.545 159 T N 1.715 116.298 114.554 0.048 0.000 3.655 159 T HA -0.055 4.295 4.350 -0.000 0.000 0.396 159 T C 0.194 174.912 174.700 0.030 0.000 0.764 159 T CA 0.651 62.771 62.100 0.032 0.000 2.058 159 T CB -1.896 66.984 68.868 0.019 0.000 1.737 159 T HN 1.279 nan 8.240 nan 0.000 0.746 160 A N 1.218 124.066 122.820 0.047 0.000 3.216 160 A HA 0.553 4.873 4.320 -0.000 0.000 0.321 160 A C 1.138 178.763 177.584 0.069 0.000 1.042 160 A CA -0.090 51.980 52.037 0.054 0.000 0.838 160 A CB 0.634 19.672 19.000 0.064 0.000 1.136 160 A HN 0.470 nan 8.150 nan 0.000 0.483 161 K N 0.580 121.016 120.400 0.059 0.000 1.969 161 K HA -0.100 4.220 4.320 -0.000 0.000 0.216 161 K C 1.132 177.775 176.600 0.072 0.000 1.048 161 K CA 1.899 58.223 56.287 0.062 0.000 0.948 161 K CB -0.271 32.260 32.500 0.053 0.000 0.726 161 K HN 0.509 nan 8.250 nan 0.000 0.442 162 T N 1.788 116.386 114.554 0.074 0.000 2.908 162 T HA -0.060 4.290 4.350 -0.000 0.000 0.301 162 T C 0.985 175.745 174.700 0.099 0.000 1.019 162 T CA 0.145 62.290 62.100 0.076 0.000 1.152 162 T CB 0.474 69.386 68.868 0.073 0.000 0.966 162 T HN 0.464 nan 8.240 nan 0.000 0.540 163 D N 3.996 124.469 120.400 0.122 0.000 2.170 163 D HA -0.239 4.401 4.640 -0.000 0.000 0.193 163 D C 0.799 177.198 176.300 0.166 0.000 1.004 163 D CA 1.534 55.669 54.000 0.225 0.000 0.860 163 D CB -0.299 40.671 40.800 0.284 0.000 0.931 163 D HN 0.926 nan 8.370 nan 0.000 0.448 164 E N 0.535 120.792 120.200 0.094 0.000 2.346 164 E HA 0.213 4.563 4.350 -0.000 0.000 0.317 164 E C 0.596 177.223 176.600 0.045 0.000 1.404 164 E CA -0.070 56.354 56.400 0.041 0.000 1.534 164 E CB 0.195 29.905 29.700 0.017 0.000 1.309 164 E HN 0.556 nan 8.360 nan 0.000 0.499 165 E N 0.317 120.545 120.200 0.046 0.000 1.474 165 E HA -0.076 4.274 4.350 -0.000 0.000 0.228 165 E C 1.388 178.019 176.600 0.051 0.000 1.061 165 E CA 0.692 57.117 56.400 0.042 0.000 1.329 165 E CB -1.208 28.528 29.700 0.059 0.000 4.423 165 E HN 0.250 nan 8.360 nan 0.000 0.784 166 A N 1.089 123.966 122.820 0.094 0.000 1.892 166 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 166 A C 1.481 179.132 177.584 0.111 0.000 1.188 166 A CA 1.857 53.977 52.037 0.139 0.000 0.631 166 A CB -0.149 18.983 19.000 0.219 0.000 0.822 166 A HN 0.078 nan 8.150 nan 0.000 0.447 167 R N -2.616 117.911 120.500 0.045 0.000 2.734 167 R HA 0.600 4.940 4.340 -0.000 0.000 0.268 167 R C -0.063 176.117 176.300 -0.199 0.000 1.785 167 R CA 0.703 56.719 56.100 -0.140 0.000 1.461 167 R CB 1.114 31.193 30.300 -0.368 0.000 1.308 167 R HN 0.369 nan 8.270 nan 0.000 0.586 168 A N 1.773 124.517 122.820 -0.128 0.000 1.791 168 A HA 0.144 4.464 4.320 -0.000 0.000 0.177 168 A C 0.886 178.406 177.584 -0.106 0.000 1.851 168 A CA -0.192 51.782 52.037 -0.106 0.000 1.130 168 A CB -0.393 18.582 19.000 -0.041 0.000 0.958 168 A HN 0.351 nan 8.150 nan 0.000 0.637 169 L N 0.512 121.693 121.223 -0.070 0.000 2.083 169 L HA 0.048 4.388 4.340 -0.000 0.000 0.209 169 L C 0.349 177.162 176.870 -0.096 0.000 1.083 169 L CA 1.662 56.467 54.840 -0.060 0.000 0.752 169 L CB -1.072 40.968 42.059 -0.031 0.000 0.899 169 L HN 0.353 nan 8.230 nan 0.000 0.433 170 L N 0.930 122.077 121.223 -0.126 0.000 2.436 170 L HA 0.048 4.388 4.340 -0.000 0.000 0.244 170 L C 1.170 177.794 176.870 -0.409 0.000 1.396 170 L CA 0.680 55.391 54.840 -0.215 0.000 1.217 170 L CB -0.289 41.675 42.059 -0.159 0.000 1.420 170 L HN 0.372 nan 8.230 nan 0.000 0.434 171 Q N -1.468 118.129 119.800 -0.339 0.000 2.172 171 Q HA 0.022 4.362 4.340 -0.000 0.000 0.159 171 Q C 1.330 177.208 176.000 -0.203 0.000 0.653 171 Q CA 0.334 55.922 55.803 -0.358 0.000 0.896 171 Q CB 0.051 28.644 28.738 -0.241 0.000 1.149 171 Q HN 0.363 nan 8.270 nan 0.000 0.333 172 S N 0.711 116.336 115.700 -0.125 0.000 2.631 172 S HA 0.174 4.644 4.470 -0.000 0.000 0.217 172 S C 0.576 175.151 174.600 -0.042 0.000 0.958 172 S CA -0.189 57.973 58.200 -0.063 0.000 0.920 172 S CB 0.111 63.285 63.200 -0.043 0.000 0.776 172 S HN 0.206 nan 8.310 nan 0.000 0.517 173 M N 2.174 121.732 119.600 -0.070 0.000 2.146 173 M HA 0.424 4.904 4.480 -0.000 0.000 0.352 173 M C 0.920 177.215 176.300 -0.009 0.000 1.343 173 M CA 0.797 56.085 55.300 -0.020 0.000 1.115 173 M CB -0.715 31.859 32.600 -0.044 0.000 1.657 173 M HN 0.416 nan 8.290 nan 0.000 0.471 174 G N 5.169 113.993 108.800 0.040 0.000 2.582 174 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.300 174 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.300 174 G C 0.120 175.044 174.900 0.040 0.000 1.300 174 G CA 0.421 45.552 45.100 0.052 0.000 0.959 174 G HN 0.758 nan 8.290 nan 0.000 0.548 175 L N -0.751 120.508 121.223 0.059 0.000 2.753 175 L HA 0.210 4.550 4.340 -0.000 0.000 0.238 175 L C -1.806 175.124 176.870 0.100 0.000 1.028 175 L CA -0.191 54.685 54.840 0.061 0.000 0.966 175 L CB -0.012 42.075 42.059 0.046 0.000 1.681 175 L HN 0.303 nan 8.230 nan 0.000 0.511 176 P HA 0.145 nan 4.420 nan 0.000 0.264 176 P C -1.102 176.327 177.300 0.215 0.000 1.236 176 P CA 1.046 64.214 63.100 0.114 0.000 0.811 176 P CB -0.044 31.714 31.700 0.096 0.000 0.840 177 F N 0.652 120.578 119.950 -0.040 0.000 2.770 177 F HA 0.259 4.786 4.527 -0.000 0.000 0.313 177 F C -0.396 175.355 175.800 -0.081 0.000 1.154 177 F CA -1.220 56.746 58.000 -0.056 0.000 0.923 177 F CB 1.411 40.389 39.000 -0.036 0.000 1.301 177 F HN -0.083 nan 8.300 nan 0.000 0.449 178 R N 4.337 124.411 120.500 -0.710 0.000 2.586 178 R HA 0.056 4.396 4.340 -0.000 0.000 0.346 178 R C -0.459 175.820 176.300 -0.036 0.000 1.044 178 R CA 0.225 56.096 56.100 -0.382 0.000 1.004 178 R CB -0.193 29.803 30.300 -0.507 0.000 0.968 178 R HN 0.667 nan 8.270 nan 0.000 0.438 179 K N 0.000 120.387 120.400 -0.021 0.000 2.780 179 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 179 K CA 0.000 56.300 56.287 0.022 0.000 0.838 179 K CB 0.000 32.509 32.500 0.015 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543