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 3kqf_1_B DATA FIRST_RESID 5 DATA SEQUENCE QNISVDYATP HVVKISLNRE RQANSLSLAL LEELQNILTQ INEEANTRVV DATA SEQUENCE ILTGAGEKAF CAGADLKERA GXNEEQVRHA VSXIRTTXEX VEQLPQPVIA DATA SEQUENCE AINGIALGGG TELSLACDFR IAAESASLGL TETTLAIIPG AGGTQRLPRL DATA SEQUENCE IGVGRAKELI YTGRRISAQE AKEYGLVEFV VPVHLLEEKA IEIAEKIASN DATA SEQUENCE GPIAVRLAKE AISNGIQVDL HTGLQXEKQA YEGVIHTKDR LEGLQAFKEK DATA SEQUENCE RTPXYKGE 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.992 176.000 -0.014 0.000 1.003 5 Q CA 0.000 55.797 55.803 -0.009 0.000 1.022 5 Q CB 0.000 28.733 28.738 -0.007 0.000 1.108 6 N N 1.391 120.080 118.700 -0.019 0.000 2.236 6 N HA 0.325 5.065 4.740 -0.000 0.000 0.196 6 N C 0.081 175.570 175.510 -0.034 0.000 1.114 6 N CA 0.464 53.498 53.050 -0.026 0.000 0.859 6 N CB 1.355 39.825 38.487 -0.028 0.000 0.982 6 N HN 0.483 nan 8.380 nan 0.000 0.493 7 I N -0.112 120.439 120.570 -0.031 0.000 2.802 7 I HA 0.220 4.390 4.170 -0.000 0.000 0.298 7 I C -0.547 175.553 176.117 -0.029 0.000 1.176 7 I CA -0.849 60.428 61.300 -0.037 0.000 1.025 7 I CB 2.340 40.314 38.000 -0.042 0.000 1.243 7 I HN -0.156 nan 8.210 nan 0.000 0.424 8 S N 3.765 119.446 115.700 -0.031 0.000 2.532 8 S HA 0.863 5.333 4.470 -0.000 0.000 0.301 8 S C -1.001 173.578 174.600 -0.035 0.000 1.083 8 S CA -0.621 57.564 58.200 -0.025 0.000 1.025 8 S CB 2.169 65.358 63.200 -0.019 0.000 1.056 8 S HN 0.315 nan 8.310 nan 0.000 0.494 9 V N 2.405 122.300 119.914 -0.030 0.000 2.525 9 V HA 0.598 4.718 4.120 -0.000 0.000 0.299 9 V C -1.215 174.854 176.094 -0.042 0.000 1.034 9 V CA -0.544 61.724 62.300 -0.055 0.000 0.863 9 V CB 1.630 33.425 31.823 -0.047 0.000 0.999 9 V HN 1.021 nan 8.190 nan 0.000 0.423 10 D N 2.419 122.768 120.400 -0.085 0.000 2.859 10 D HA 0.313 4.953 4.640 -0.000 0.000 0.223 10 D C -1.430 174.802 176.300 -0.113 0.000 1.218 10 D CA -0.411 53.572 54.000 -0.029 0.000 0.850 10 D CB 2.624 43.425 40.800 0.002 0.000 1.656 10 D HN 0.415 nan 8.370 nan 0.000 0.484 11 Y N 1.163 121.458 120.300 -0.007 0.000 2.584 11 Y HA 0.247 4.797 4.550 -0.000 0.000 0.351 11 Y C 1.440 177.334 175.900 -0.009 0.000 1.030 11 Y CA -0.183 57.911 58.100 -0.010 0.000 1.332 11 Y CB 1.124 39.571 38.460 -0.022 0.000 1.148 11 Y HN 0.560 nan 8.280 nan 0.000 0.528 12 A N 2.630 125.481 122.820 0.052 0.000 1.930 12 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 12 A C 1.104 178.723 177.584 0.059 0.000 1.175 12 A CA 1.719 53.780 52.037 0.039 0.000 0.627 12 A CB -0.295 18.709 19.000 0.007 0.000 0.815 12 A HN 0.663 nan 8.150 nan 0.000 0.443 13 T N -5.571 109.034 114.554 0.084 0.000 2.792 13 T HA 0.547 4.897 4.350 -0.000 0.000 0.303 13 T C -3.454 171.300 174.700 0.090 0.000 1.310 13 T CA -1.858 60.284 62.100 0.070 0.000 1.007 13 T CB 1.235 70.138 68.868 0.059 0.000 1.335 13 T HN -0.135 nan 8.240 nan 0.000 0.504 14 P HA 0.184 nan 4.420 nan 0.000 0.262 14 P C 0.275 177.547 177.300 -0.047 0.000 1.182 14 P CA 0.730 63.745 63.100 -0.141 0.000 0.761 14 P CB -0.235 31.333 31.700 -0.220 0.000 0.795 15 H N -1.335 117.845 119.070 0.183 0.000 3.642 15 H HA -0.120 4.436 4.556 -0.000 0.000 0.185 15 H C -0.308 175.130 175.328 0.183 0.000 0.992 15 H CA 0.565 56.728 56.048 0.192 0.000 1.216 15 H CB -1.970 27.859 29.762 0.112 0.000 1.055 15 H HN 0.191 nan 8.280 nan 0.000 0.351 16 V N 1.663 121.729 119.914 0.253 0.000 2.350 16 V HA 0.402 4.522 4.120 -0.000 0.000 0.285 16 V C 0.245 176.281 176.094 -0.098 0.000 1.014 16 V CA -0.644 61.706 62.300 0.083 0.000 0.831 16 V CB 2.165 34.028 31.823 0.067 0.000 1.000 16 V HN 0.106 nan 8.190 nan 0.000 0.433 17 V N 5.891 125.644 119.914 -0.267 0.000 2.439 17 V HA 0.515 4.634 4.120 -0.000 0.000 0.282 17 V C 0.033 175.980 176.094 -0.245 0.000 1.039 17 V CA -0.444 61.555 62.300 -0.502 0.000 0.913 17 V CB 1.554 33.006 31.823 -0.618 0.000 0.983 17 V HN 0.904 nan 8.190 nan 0.000 0.460 18 K N 7.244 127.520 120.400 -0.207 0.000 2.265 18 K HA 0.548 4.868 4.320 -0.000 0.000 0.267 18 K C -1.155 175.383 176.600 -0.103 0.000 0.994 18 K CA -0.591 55.629 56.287 -0.113 0.000 0.860 18 K CB 1.101 33.559 32.500 -0.070 0.000 1.099 18 K HN 0.720 nan 8.250 nan 0.000 0.448 19 I N 2.787 123.310 120.570 -0.078 0.000 2.339 19 I HA 0.129 4.299 4.170 -0.000 0.000 0.290 19 I C -0.212 175.875 176.117 -0.049 0.000 0.994 19 I CA -0.625 60.635 61.300 -0.066 0.000 1.191 19 I CB 1.863 39.825 38.000 -0.063 0.000 1.343 19 I HN 0.484 nan 8.210 nan 0.000 0.458 20 S N 7.410 123.081 115.700 -0.049 0.000 2.498 20 S HA 0.553 5.023 4.470 -0.000 0.000 0.317 20 S C -0.431 174.129 174.600 -0.067 0.000 1.090 20 S CA -0.694 57.478 58.200 -0.047 0.000 1.089 20 S CB 0.670 63.852 63.200 -0.030 0.000 0.997 20 S HN 0.439 nan 8.310 nan 0.000 0.470 21 L N 4.776 125.937 121.223 -0.104 0.000 2.418 21 L HA 0.305 4.645 4.340 -0.000 0.000 0.274 21 L C 0.389 177.208 176.870 -0.085 0.000 1.135 21 L CA -0.352 54.416 54.840 -0.120 0.000 0.870 21 L CB 0.109 42.047 42.059 -0.201 0.000 1.154 21 L HN 0.594 nan 8.230 nan 0.000 0.462 22 N N 4.003 122.666 118.700 -0.062 0.000 3.012 22 N HA 0.237 4.977 4.740 -0.000 0.000 0.270 22 N C -0.551 174.937 175.510 -0.037 0.000 1.469 22 N CA -0.297 52.727 53.050 -0.042 0.000 0.928 22 N CB 0.324 38.792 38.487 -0.031 0.000 1.219 22 N HN 0.471 nan 8.380 nan 0.000 0.492 23 R N 0.875 121.350 120.500 -0.041 0.000 2.647 23 R HA 0.166 4.506 4.340 -0.000 0.000 0.295 23 R C 0.410 176.694 176.300 -0.027 0.000 1.267 23 R CA -0.198 55.882 56.100 -0.032 0.000 1.386 23 R CB 0.575 30.854 30.300 -0.036 0.000 1.309 23 R HN 0.340 nan 8.270 nan 0.000 0.692 24 E N 1.203 121.391 120.200 -0.021 0.000 2.114 24 E HA -0.257 4.093 4.350 -0.000 0.000 0.199 24 E C 1.353 177.949 176.600 -0.008 0.000 1.008 24 E CA 1.455 57.848 56.400 -0.012 0.000 0.810 24 E CB 0.087 29.783 29.700 -0.006 0.000 0.739 24 E HN 0.292 nan 8.360 nan 0.000 0.456 25 R N 0.232 120.727 120.500 -0.007 0.000 2.152 25 R HA -0.133 4.206 4.340 -0.000 0.000 0.232 25 R C 1.120 177.417 176.300 -0.005 0.000 1.117 25 R CA 0.946 57.043 56.100 -0.004 0.000 0.981 25 R CB 0.002 30.299 30.300 -0.004 0.000 0.870 25 R HN 0.077 nan 8.270 nan 0.000 0.451 26 Q N -0.965 118.829 119.800 -0.010 0.000 2.186 26 Q HA 0.339 4.679 4.340 -0.000 0.000 0.241 26 Q C -0.222 175.770 176.000 -0.014 0.000 0.849 26 Q CA 0.330 56.126 55.803 -0.011 0.000 1.053 26 Q CB 1.415 30.145 28.738 -0.013 0.000 1.146 26 Q HN 0.304 nan 8.270 nan 0.000 0.475 27 A N 0.785 123.599 122.820 -0.011 0.000 2.832 27 A HA -0.304 4.016 4.320 -0.000 0.000 0.280 27 A C 0.145 177.710 177.584 -0.032 0.000 1.464 27 A CA 0.621 52.651 52.037 -0.011 0.000 0.804 27 A CB -2.103 16.897 19.000 0.000 0.000 1.020 27 A HN 0.548 nan 8.150 nan 0.000 0.563 28 N N -2.050 116.622 118.700 -0.046 0.000 2.708 28 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 28 N C 0.293 175.747 175.510 -0.093 0.000 1.097 28 N CA 1.472 54.473 53.050 -0.082 0.000 0.710 28 N CB -2.126 36.287 38.487 -0.122 0.000 1.032 28 N HN 1.830 nan 8.380 nan 0.000 0.551 29 S N -0.536 115.129 115.700 -0.059 0.000 2.576 29 S HA 0.317 4.787 4.470 -0.000 0.000 0.272 29 S C 0.747 175.314 174.600 -0.056 0.000 1.352 29 S CA -0.594 57.576 58.200 -0.050 0.000 1.021 29 S CB 1.078 64.261 63.200 -0.028 0.000 0.887 29 S HN 0.290 nan 8.310 nan 0.000 0.542 30 L N 3.172 124.364 121.223 -0.051 0.000 2.356 30 L HA 0.267 4.607 4.340 -0.000 0.000 0.282 30 L C 0.857 177.707 176.870 -0.035 0.000 1.132 30 L CA -0.487 54.322 54.840 -0.050 0.000 0.923 30 L CB -0.248 41.781 42.059 -0.050 0.000 1.278 30 L HN 0.866 nan 8.230 nan 0.000 0.436 31 S N 1.998 117.679 115.700 -0.031 0.000 2.669 31 S HA 0.423 4.892 4.470 -0.000 0.000 0.270 31 S C 1.206 175.796 174.600 -0.016 0.000 1.225 31 S CA -0.899 57.290 58.200 -0.018 0.000 0.991 31 S CB 1.509 64.700 63.200 -0.014 0.000 0.987 31 S HN 0.509 nan 8.310 nan 0.000 0.552 32 L N 0.830 122.053 121.223 -0.001 0.000 2.042 32 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 32 L C 3.055 179.928 176.870 0.006 0.000 1.076 32 L CA 1.659 56.504 54.840 0.009 0.000 0.749 32 L CB -1.136 40.952 42.059 0.047 0.000 0.893 32 L HN 0.941 nan 8.230 nan 0.000 0.432 33 A N 0.177 122.999 122.820 0.004 0.000 1.883 33 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 33 A C 2.316 179.894 177.584 -0.010 0.000 1.186 33 A CA 1.854 53.891 52.037 0.001 0.000 0.624 33 A CB -0.817 18.183 19.000 -0.001 0.000 0.822 33 A HN 0.413 nan 8.150 nan 0.000 0.444 34 L N -0.489 120.723 121.223 -0.019 0.000 2.046 34 L HA -0.156 4.183 4.340 -0.000 0.000 0.208 34 L C 2.418 179.268 176.870 -0.033 0.000 1.077 34 L CA 1.481 56.302 54.840 -0.031 0.000 0.747 34 L CB -0.254 41.779 42.059 -0.043 0.000 0.896 34 L HN 0.435 nan 8.230 nan 0.000 0.432 35 L N -0.174 121.029 121.223 -0.033 0.000 2.042 35 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 35 L C 2.608 179.462 176.870 -0.027 0.000 1.076 35 L CA 1.816 56.634 54.840 -0.037 0.000 0.749 35 L CB -0.622 41.410 42.059 -0.046 0.000 0.893 35 L HN 0.443 nan 8.230 nan 0.000 0.432 36 E N 0.588 120.779 120.200 -0.014 0.000 2.051 36 E HA -0.262 4.088 4.350 -0.000 0.000 0.192 36 E C 2.016 178.612 176.600 -0.007 0.000 0.991 36 E CA 1.609 58.007 56.400 -0.003 0.000 0.799 36 E CB 0.052 29.759 29.700 0.011 0.000 0.748 36 E HN 0.650 nan 8.360 nan 0.000 0.449 37 E N 0.470 120.663 120.200 -0.010 0.000 2.106 37 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 37 E C 2.298 178.887 176.600 -0.017 0.000 0.984 37 E CA 0.730 57.123 56.400 -0.012 0.000 0.806 37 E CB -0.362 29.330 29.700 -0.013 0.000 0.750 37 E HN 0.229 nan 8.360 nan 0.000 0.458 38 L N 1.600 122.808 121.223 -0.025 0.000 2.017 38 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 38 L C 2.356 179.213 176.870 -0.022 0.000 1.073 38 L CA 1.935 56.757 54.840 -0.030 0.000 0.745 38 L CB -0.598 41.437 42.059 -0.040 0.000 0.894 38 L HN 0.102 nan 8.230 nan 0.000 0.432 39 Q N -0.769 119.020 119.800 -0.019 0.000 2.135 39 Q HA -0.205 4.134 4.340 -0.000 0.000 0.204 39 Q C 1.942 177.938 176.000 -0.007 0.000 0.981 39 Q CA 1.613 57.408 55.803 -0.013 0.000 0.856 39 Q CB -0.257 28.474 28.738 -0.013 0.000 0.902 39 Q HN 0.588 nan 8.270 nan 0.000 0.425 40 N N 0.700 119.397 118.700 -0.005 0.000 2.120 40 N HA -0.104 4.636 4.740 -0.000 0.000 0.188 40 N C 1.801 177.311 175.510 -0.000 0.000 1.024 40 N CA 1.052 54.102 53.050 -0.000 0.000 0.852 40 N CB -0.178 38.309 38.487 0.001 0.000 1.003 40 N HN 0.263 nan 8.380 nan 0.000 0.424 41 I N 0.859 121.426 120.570 -0.006 0.000 2.252 41 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 41 I C 1.999 178.113 176.117 -0.006 0.000 1.102 41 I CA 0.789 62.085 61.300 -0.007 0.000 1.385 41 I CB -0.223 37.766 38.000 -0.018 0.000 1.064 41 I HN 0.038 nan 8.210 nan 0.000 0.414 42 L N -0.018 121.200 121.223 -0.009 0.000 2.083 42 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 42 L C 2.591 179.462 176.870 0.001 0.000 1.083 42 L CA 1.375 56.212 54.840 -0.006 0.000 0.752 42 L CB -0.891 41.162 42.059 -0.009 0.000 0.899 42 L HN 0.243 nan 8.230 nan 0.000 0.433 43 T N -1.157 113.398 114.554 0.002 0.000 2.788 43 T HA -0.266 4.084 4.350 -0.000 0.000 0.268 43 T C 1.827 176.533 174.700 0.011 0.000 1.044 43 T CA 1.409 63.513 62.100 0.006 0.000 1.139 43 T CB -0.104 68.768 68.868 0.006 0.000 0.867 43 T HN 0.373 nan 8.240 nan 0.000 0.454 44 Q N 0.409 120.217 119.800 0.013 0.000 2.046 44 Q HA -0.033 4.307 4.340 -0.000 0.000 0.200 44 Q C 2.291 178.308 176.000 0.029 0.000 0.975 44 Q CA 1.268 57.084 55.803 0.022 0.000 0.836 44 Q CB -0.259 28.494 28.738 0.025 0.000 0.896 44 Q HN 0.510 nan 8.270 nan 0.000 0.428 45 I N 1.377 121.962 120.570 0.025 0.000 2.361 45 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 45 I C 2.111 178.245 176.117 0.029 0.000 1.133 45 I CA 1.060 62.378 61.300 0.031 0.000 1.413 45 I CB -0.416 37.592 38.000 0.013 0.000 1.073 45 I HN 0.337 nan 8.210 nan 0.000 0.424 46 N N 1.072 119.784 118.700 0.020 0.000 2.272 46 N HA -0.208 4.532 4.740 -0.000 0.000 0.185 46 N C 1.524 177.046 175.510 0.021 0.000 1.014 46 N CA 1.278 54.338 53.050 0.017 0.000 0.870 46 N CB 0.091 38.586 38.487 0.012 0.000 0.975 46 N HN 0.228 nan 8.380 nan 0.000 0.433 47 E N -0.074 120.140 120.200 0.024 0.000 2.474 47 E HA 0.102 4.451 4.350 -0.000 0.000 0.195 47 E C -0.457 176.163 176.600 0.033 0.000 1.039 47 E CA 0.106 56.521 56.400 0.025 0.000 0.881 47 E CB 0.208 29.921 29.700 0.022 0.000 0.970 47 E HN 0.535 nan 8.360 nan 0.000 0.486 48 E N 0.047 120.274 120.200 0.045 0.000 2.216 48 E HA 0.416 4.766 4.350 -0.000 0.000 0.279 48 E C 0.371 177.009 176.600 0.064 0.000 0.997 48 E CA -0.240 56.197 56.400 0.062 0.000 0.817 48 E CB 1.652 31.408 29.700 0.093 0.000 1.096 48 E HN -0.000 nan 8.360 nan 0.000 0.393 49 A N 3.393 126.251 122.820 0.064 0.000 2.063 49 A HA -0.091 4.229 4.320 -0.000 0.000 0.211 49 A C 1.647 179.295 177.584 0.107 0.000 1.177 49 A CA 0.349 52.425 52.037 0.066 0.000 0.759 49 A CB -0.138 18.891 19.000 0.049 0.000 0.857 49 A HN 0.684 nan 8.150 nan 0.000 0.468 50 N N 0.669 119.444 118.700 0.124 0.000 2.142 50 N HA -0.070 4.670 4.740 -0.000 0.000 0.186 50 N C 0.216 175.910 175.510 0.307 0.000 1.023 50 N CA 1.535 54.696 53.050 0.185 0.000 0.852 50 N CB -1.382 37.132 38.487 0.044 0.000 0.998 50 N HN 0.162 nan 8.380 nan 0.000 0.424 51 T N 1.515 116.229 114.554 0.267 0.000 2.799 51 T HA 0.230 4.579 4.350 -0.000 0.000 0.296 51 T C 1.030 175.829 174.700 0.166 0.000 0.947 51 T CA -0.275 61.983 62.100 0.265 0.000 1.141 51 T CB 1.303 70.281 68.868 0.184 0.000 0.891 51 T HN 0.249 nan 8.240 nan 0.000 0.533 52 R N 1.701 122.300 120.500 0.165 0.000 2.279 52 R HA 0.328 4.668 4.340 -0.000 0.000 0.195 52 R C -0.158 176.176 176.300 0.057 0.000 0.905 52 R CA 0.140 56.284 56.100 0.075 0.000 1.044 52 R CB 0.739 31.046 30.300 0.012 0.000 1.056 52 R HN 0.383 nan 8.270 nan 0.000 0.535 53 V N 0.797 120.750 119.914 0.064 0.000 3.012 53 V HA 0.343 4.463 4.120 -0.000 0.000 0.307 53 V C -0.852 175.236 176.094 -0.009 0.000 1.166 53 V CA -0.972 61.343 62.300 0.025 0.000 0.974 53 V CB 2.755 34.599 31.823 0.034 0.000 1.040 53 V HN -0.268 nan 8.190 nan 0.000 0.428 54 V N 4.297 124.187 119.914 -0.041 0.000 2.540 54 V HA 0.581 4.701 4.120 -0.000 0.000 0.302 54 V C -0.485 175.561 176.094 -0.080 0.000 1.035 54 V CA -0.453 61.807 62.300 -0.067 0.000 0.873 54 V CB 1.935 33.723 31.823 -0.059 0.000 0.992 54 V HN 0.693 nan 8.190 nan 0.000 0.428 55 I N 5.202 125.726 120.570 -0.077 0.000 2.378 55 I HA 0.438 4.608 4.170 -0.000 0.000 0.291 55 I C -0.915 175.181 176.117 -0.036 0.000 0.992 55 I CA -0.681 60.580 61.300 -0.066 0.000 1.154 55 I CB 1.796 39.765 38.000 -0.052 0.000 1.315 55 I HN 0.375 nan 8.210 nan 0.000 0.448 56 L N 6.703 127.927 121.223 0.003 0.000 2.313 56 L HA 0.693 5.033 4.340 -0.000 0.000 0.283 56 L C -0.320 176.659 176.870 0.182 0.000 1.013 56 L CA 0.478 55.354 54.840 0.059 0.000 0.816 56 L CB 1.602 43.708 42.059 0.077 0.000 1.236 56 L HN 0.666 nan 8.230 nan 0.000 0.419 57 T N 2.407 117.035 114.554 0.124 0.000 2.754 57 T HA 0.831 5.181 4.350 -0.000 0.000 0.296 57 T C -0.784 173.924 174.700 0.013 0.000 1.205 57 T CA -0.121 62.099 62.100 0.199 0.000 1.009 57 T CB 1.421 70.365 68.868 0.127 0.000 1.368 57 T HN 0.834 nan 8.240 nan 0.000 0.509 58 G N 0.301 109.132 108.800 0.051 0.000 2.453 58 G HA2 0.703 4.663 3.960 -0.000 0.000 0.323 58 G HA3 0.703 4.663 3.960 -0.000 0.000 0.323 58 G C -0.533 174.370 174.900 0.004 0.000 1.198 58 G CA -0.247 44.820 45.100 -0.055 0.000 0.959 58 G HN 0.928 nan 8.290 nan 0.000 0.482 59 A N -0.222 122.586 122.820 -0.019 0.000 2.351 59 A HA 0.831 5.151 4.320 -0.000 0.000 0.257 59 A C 1.158 178.748 177.584 0.011 0.000 1.087 59 A CA 0.931 52.967 52.037 -0.002 0.000 0.798 59 A CB -0.042 18.951 19.000 -0.012 0.000 1.033 59 A HN 2.703 nan 8.150 nan 0.000 0.488 60 G N 0.012 108.822 108.800 0.017 0.000 2.725 60 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.220 60 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.220 60 G C 0.252 175.173 174.900 0.034 0.000 1.357 60 G CA 0.342 45.455 45.100 0.022 0.000 0.866 60 G HN 1.064 nan 8.290 nan 0.000 0.548 61 E N -0.606 119.614 120.200 0.034 0.000 2.526 61 E HA 0.186 4.536 4.350 -0.000 0.000 0.208 61 E C 1.793 178.418 176.600 0.041 0.000 0.997 61 E CA 0.309 56.733 56.400 0.040 0.000 0.961 61 E CB -0.035 29.688 29.700 0.037 0.000 1.030 61 E HN 0.525 nan 8.360 nan 0.000 0.483 62 K N -0.159 120.264 120.400 0.039 0.000 2.214 62 K HA 0.267 4.587 4.320 -0.000 0.000 0.201 62 K C 0.484 177.114 176.600 0.051 0.000 1.049 62 K CA 0.538 56.848 56.287 0.038 0.000 0.978 62 K CB 0.954 33.471 32.500 0.028 0.000 0.842 62 K HN -0.050 nan 8.250 nan 0.000 0.474 63 A N 0.525 123.378 122.820 0.056 0.000 2.422 63 A HA 0.416 4.736 4.320 -0.000 0.000 0.302 63 A C -0.360 177.290 177.584 0.109 0.000 1.041 63 A CA -0.703 51.379 52.037 0.076 0.000 0.708 63 A CB 0.795 19.818 19.000 0.039 0.000 1.257 63 A HN 0.171 nan 8.150 nan 0.000 0.414 64 F N 2.070 122.020 119.950 0.001 0.000 2.123 64 F HA 0.334 4.862 4.527 0.000 0.000 0.289 64 F C 0.690 176.487 175.800 -0.005 0.000 1.099 64 F CA 0.876 58.874 58.000 -0.003 0.000 1.234 64 F CB 0.176 39.175 39.000 -0.002 0.000 1.034 64 F HN 0.783 nan 8.300 nan 0.000 0.479 65 C N 0.741 120.008 119.300 -0.056 0.000 3.050 65 C HA 0.634 5.094 4.460 -0.000 0.000 0.416 65 C C 0.668 175.663 174.990 0.009 0.000 0.994 65 C CA -0.444 58.478 59.018 -0.160 0.000 1.222 65 C CB 0.111 27.629 27.740 -0.370 0.000 1.612 65 C HN 0.669 nan 8.230 nan 0.000 0.550 66 A N 3.817 126.634 122.820 -0.006 0.000 2.259 66 A HA 0.595 4.915 4.320 -0.000 0.000 0.208 66 A C 1.514 179.106 177.584 0.013 0.000 1.201 66 A CA 1.593 53.641 52.037 0.019 0.000 0.824 66 A CB -0.852 18.154 19.000 0.011 0.000 0.838 66 A HN 2.788 nan 8.150 nan 0.000 0.485 67 G N -0.915 107.885 108.800 -0.000 0.000 2.484 67 G HA2 0.259 4.219 3.960 -0.000 0.000 0.225 67 G HA3 0.259 4.219 3.960 -0.000 0.000 0.225 67 G C 0.363 175.255 174.900 -0.013 0.000 1.250 67 G CA -0.282 44.818 45.100 -0.000 0.000 0.926 67 G HN 1.687 nan 8.290 nan 0.000 0.581 68 A N 0.380 123.196 122.820 -0.006 0.000 2.520 68 A HA 0.458 4.778 4.320 -0.000 0.000 0.245 68 A C 0.619 178.198 177.584 -0.008 0.000 1.072 68 A CA 1.058 53.089 52.037 -0.009 0.000 0.761 68 A CB 0.133 19.131 19.000 -0.004 0.000 1.004 68 A HN 1.069 nan 8.150 nan 0.000 0.499 69 D N 2.270 122.664 120.400 -0.011 0.000 2.487 69 D HA 0.040 4.680 4.640 -0.000 0.000 0.243 69 D C 0.966 177.265 176.300 -0.003 0.000 1.154 69 D CA 0.239 54.234 54.000 -0.009 0.000 0.876 69 D CB 0.482 41.276 40.800 -0.010 0.000 1.161 69 D HN 0.470 nan 8.370 nan 0.000 0.478 70 L N 3.738 124.960 121.223 -0.001 0.000 2.095 70 L HA -0.109 4.231 4.340 -0.000 0.000 0.204 70 L C 2.315 179.187 176.870 0.003 0.000 1.080 70 L CA 0.705 55.547 54.840 0.002 0.000 0.759 70 L CB -0.336 41.725 42.059 0.003 0.000 0.914 70 L HN 0.331 nan 8.230 nan 0.000 0.439 71 K N 0.738 121.138 120.400 0.001 0.000 2.103 71 K HA -0.194 4.125 4.320 -0.000 0.000 0.204 71 K C 1.978 178.580 176.600 0.003 0.000 1.052 71 K CA 1.354 57.642 56.287 0.002 0.000 0.945 71 K CB -0.006 32.494 32.500 0.001 0.000 0.722 71 K HN 0.215 nan 8.250 nan 0.000 0.443 72 E N -0.189 120.013 120.200 0.003 0.000 2.152 72 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 72 E C 2.026 178.631 176.600 0.008 0.000 0.983 72 E CA 0.625 57.028 56.400 0.006 0.000 0.818 72 E CB 0.040 29.743 29.700 0.005 0.000 0.758 72 E HN 0.226 nan 8.360 nan 0.000 0.467 73 R N -0.110 120.394 120.500 0.007 0.000 2.153 73 R HA 0.002 4.342 4.340 -0.000 0.000 0.218 73 R C 2.177 178.482 176.300 0.008 0.000 1.072 73 R CA 0.885 56.990 56.100 0.009 0.000 0.990 73 R CB -0.121 30.183 30.300 0.007 0.000 0.889 73 R HN 0.144 nan 8.270 nan 0.000 0.452 74 A N 0.650 123.473 122.820 0.007 0.000 1.927 74 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 74 A C 1.280 178.868 177.584 0.006 0.000 1.185 74 A CA 1.866 53.906 52.037 0.006 0.000 0.639 74 A CB -0.924 18.079 19.000 0.005 0.000 0.820 74 A HN 0.511 nan 8.150 nan 0.000 0.451 78 E N -0.089 120.118 120.200 0.012 0.000 2.118 78 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 78 E C 0.928 177.539 176.600 0.018 0.000 0.992 78 E CA 1.527 57.936 56.400 0.014 0.000 0.804 78 E CB 0.050 29.757 29.700 0.011 0.000 0.741 78 E HN 0.704 nan 8.360 nan 0.000 0.458 79 E N 1.023 121.234 120.200 0.018 0.000 2.077 79 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 79 E C 2.056 178.677 176.600 0.035 0.000 0.989 79 E CA 1.058 57.471 56.400 0.022 0.000 0.800 79 E CB 0.123 29.831 29.700 0.013 0.000 0.746 79 E HN 0.269 nan 8.360 nan 0.000 0.452 80 Q N -0.203 119.617 119.800 0.033 0.000 2.230 80 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 80 Q C 2.270 178.307 176.000 0.061 0.000 0.963 80 Q CA 1.031 56.864 55.803 0.050 0.000 0.866 80 Q CB 0.289 29.047 28.738 0.034 0.000 0.931 80 Q HN 0.213 nan 8.270 nan 0.000 0.452 81 V N 1.027 120.965 119.914 0.040 0.000 2.407 81 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 81 V C 2.162 178.275 176.094 0.032 0.000 1.055 81 V CA 1.736 64.054 62.300 0.030 0.000 1.049 81 V CB -0.495 31.340 31.823 0.019 0.000 0.662 81 V HN 0.305 nan 8.190 nan 0.000 0.455 82 R N -0.610 119.916 120.500 0.043 0.000 2.070 82 R HA -0.201 4.139 4.340 -0.000 0.000 0.233 82 R C 2.389 178.723 176.300 0.056 0.000 1.137 82 R CA 2.042 58.168 56.100 0.043 0.000 0.945 82 R CB -0.591 29.737 30.300 0.046 0.000 0.845 82 R HN 0.630 nan 8.270 nan 0.000 0.430 83 H N 0.716 119.787 119.070 0.001 0.000 2.319 83 H HA -0.074 4.482 4.556 -0.000 0.000 0.299 83 H C 1.859 177.187 175.328 -0.001 0.000 1.092 83 H CA 1.996 58.044 56.048 -0.000 0.000 1.302 83 H CB -0.197 29.565 29.762 -0.001 0.000 1.373 83 H HN 0.269 nan 8.280 nan 0.000 0.497 84 A N -0.002 122.795 122.820 -0.038 0.000 1.865 84 A HA -0.158 4.161 4.320 -0.000 0.000 0.217 84 A C 2.747 180.271 177.584 -0.099 0.000 1.191 84 A CA 2.025 54.011 52.037 -0.086 0.000 0.623 84 A CB -1.084 17.913 19.000 -0.005 0.000 0.826 84 A HN 0.340 nan 8.150 nan 0.000 0.444 85 V N 0.075 119.957 119.914 -0.052 0.000 2.332 85 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 85 V C 1.951 178.009 176.094 -0.061 0.000 1.055 85 V CA 1.645 63.920 62.300 -0.041 0.000 1.038 85 V CB -0.987 30.827 31.823 -0.015 0.000 0.651 85 V HN 0.591 nan 8.190 nan 0.000 0.450 89 R N 1.190 121.669 120.500 -0.036 0.000 2.096 89 R HA -0.133 4.207 4.340 -0.000 0.000 0.240 89 R C 1.912 178.200 176.300 -0.021 0.000 1.139 89 R CA 2.328 58.414 56.100 -0.022 0.000 0.952 89 R CB -0.611 29.677 30.300 -0.019 0.000 0.854 89 R HN 0.340 nan 8.270 nan 0.000 0.436 90 T N 0.846 115.381 114.554 -0.031 0.000 2.720 90 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 90 T C 1.085 175.773 174.700 -0.021 0.000 1.037 90 T CA 1.482 63.567 62.100 -0.025 0.000 1.144 90 T CB -0.238 68.611 68.868 -0.033 0.000 0.864 90 T HN 0.361 nan 8.240 nan 0.000 0.444 96 E N 1.279 121.482 120.200 0.006 0.000 2.204 96 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 96 E C 1.569 178.174 176.600 0.010 0.000 0.989 96 E CA 1.754 58.160 56.400 0.010 0.000 0.824 96 E CB -0.123 29.585 29.700 0.012 0.000 0.756 96 E HN 0.750 nan 8.360 nan 0.000 0.477 97 Q N 0.366 120.170 119.800 0.007 0.000 2.360 97 Q HA 0.154 4.494 4.340 -0.000 0.000 0.202 97 Q C 0.100 176.104 176.000 0.006 0.000 0.915 97 Q CA -0.415 55.392 55.803 0.007 0.000 0.943 97 Q CB 0.313 29.054 28.738 0.005 0.000 1.064 97 Q HN 0.207 nan 8.270 nan 0.000 0.511 98 L N 1.720 122.946 121.223 0.005 0.000 2.485 98 L HA 0.050 4.390 4.340 -0.000 0.000 0.275 98 L C -1.817 175.057 176.870 0.007 0.000 1.207 98 L CA -1.093 53.749 54.840 0.004 0.000 0.855 98 L CB 0.664 42.723 42.059 0.000 0.000 1.114 98 L HN -0.118 nan 8.230 nan 0.000 0.485 99 P HA -0.111 nan 4.420 nan 0.000 0.217 99 P C -0.547 176.759 177.300 0.010 0.000 1.150 99 P CA 1.129 64.234 63.100 0.009 0.000 0.832 99 P CB 0.191 31.896 31.700 0.009 0.000 0.787 100 Q N -0.196 119.611 119.800 0.011 0.000 2.259 100 Q HA 0.307 4.647 4.340 -0.000 0.000 0.246 100 Q C -2.314 173.692 176.000 0.010 0.000 0.920 100 Q CA -2.111 53.700 55.803 0.013 0.000 0.895 100 Q CB -0.705 28.042 28.738 0.016 0.000 1.220 100 Q HN 0.048 nan 8.270 nan 0.000 0.439 101 P HA 0.011 nan 4.420 nan 0.000 0.269 101 P C -1.091 176.185 177.300 -0.039 0.000 1.209 101 P CA 0.005 63.113 63.100 0.015 0.000 0.776 101 P CB 0.598 32.337 31.700 0.065 0.000 0.876 102 V N 4.865 124.731 119.914 -0.079 0.000 2.444 102 V HA 0.383 4.503 4.120 -0.000 0.000 0.294 102 V C 0.216 176.162 176.094 -0.246 0.000 1.022 102 V CA -0.426 61.804 62.300 -0.116 0.000 0.850 102 V CB 1.384 33.169 31.823 -0.063 0.000 0.992 102 V HN 0.365 nan 8.190 nan 0.000 0.426 103 I N 4.003 124.392 120.570 -0.301 0.000 2.339 103 I HA 0.618 4.788 4.170 -0.000 0.000 0.290 103 I C 0.604 176.586 176.117 -0.225 0.000 0.994 103 I CA -0.523 60.498 61.300 -0.464 0.000 1.191 103 I CB 1.728 39.434 38.000 -0.490 0.000 1.343 103 I HN 0.678 nan 8.210 nan 0.000 0.458 104 A N 5.555 128.259 122.820 -0.193 0.000 2.354 104 A HA 0.690 5.010 4.320 -0.000 0.000 0.281 104 A C 0.261 177.761 177.584 -0.140 0.000 1.174 104 A CA -0.373 51.599 52.037 -0.108 0.000 0.828 104 A CB 0.325 19.226 19.000 -0.165 0.000 1.099 104 A HN 0.817 nan 8.150 nan 0.000 0.516 105 A N 4.141 126.928 122.820 -0.055 0.000 2.444 105 A HA 0.570 4.890 4.320 -0.000 0.000 0.332 105 A C -0.138 177.402 177.584 -0.073 0.000 1.430 105 A CA -0.380 51.632 52.037 -0.043 0.000 0.975 105 A CB -0.375 18.635 19.000 0.017 0.000 1.147 105 A HN 0.745 nan 8.150 nan 0.000 0.524 106 I N 3.821 124.242 120.570 -0.248 0.000 2.294 106 I HA 0.068 4.238 4.170 -0.000 0.000 0.295 106 I C 0.897 176.975 176.117 -0.064 0.000 1.098 106 I CA -0.440 60.637 61.300 -0.371 0.000 1.277 106 I CB 0.439 38.140 38.000 -0.499 0.000 1.434 106 I HN 0.799 nan 8.210 nan 0.000 0.498 107 N N 5.024 123.781 118.700 0.094 0.000 2.336 107 N HA 0.136 4.876 4.740 -0.000 0.000 0.189 107 N C 0.450 176.010 175.510 0.083 0.000 1.113 107 N CA 0.111 53.213 53.050 0.087 0.000 0.858 107 N CB 1.266 39.820 38.487 0.111 0.000 0.970 107 N HN 0.684 nan 8.380 nan 0.000 0.471 108 G N 0.961 109.821 108.800 0.100 0.000 2.450 108 G HA2 0.287 4.246 3.960 -0.000 0.000 0.273 108 G HA3 0.287 4.246 3.960 -0.000 0.000 0.273 108 G C -1.074 173.883 174.900 0.095 0.000 1.221 108 G CA -0.578 44.572 45.100 0.084 0.000 0.900 108 G HN 0.257 nan 8.290 nan 0.000 0.483 109 I N -0.578 120.045 120.570 0.089 0.000 2.752 109 I HA 0.562 4.732 4.170 -0.000 0.000 0.287 109 I C 0.159 176.363 176.117 0.146 0.000 1.188 109 I CA -0.096 61.256 61.300 0.087 0.000 1.427 109 I CB 1.160 39.199 38.000 0.065 0.000 1.365 109 I HN 0.801 nan 8.210 nan 0.000 0.585 110 A N 7.926 130.823 122.820 0.129 0.000 2.357 110 A HA 0.815 5.135 4.320 -0.000 0.000 0.295 110 A C -0.787 176.864 177.584 0.111 0.000 1.121 110 A CA -0.577 51.573 52.037 0.188 0.000 0.742 110 A CB 0.931 20.025 19.000 0.156 0.000 1.181 110 A HN 0.784 nan 8.150 nan 0.000 0.454 111 L N 2.103 123.386 121.223 0.100 0.000 2.371 111 L HA 0.689 5.029 4.340 -0.000 0.000 0.262 111 L C 1.324 178.228 176.870 0.056 0.000 1.006 111 L CA -0.082 54.796 54.840 0.064 0.000 0.818 111 L CB 2.092 44.179 42.059 0.047 0.000 1.354 111 L HN 1.157 nan 8.230 nan 0.000 0.415 112 G N 1.657 110.483 108.800 0.043 0.000 2.702 112 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.342 112 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.342 112 G C 0.986 175.909 174.900 0.039 0.000 1.258 112 G CA 0.779 45.899 45.100 0.034 0.000 0.990 112 G HN 1.017 nan 8.290 nan 0.000 0.548 113 G N 0.371 109.188 108.800 0.028 0.000 2.475 113 G HA2 0.133 4.093 3.960 -0.000 0.000 0.220 113 G HA3 0.133 4.093 3.960 -0.000 0.000 0.220 113 G C 1.828 176.756 174.900 0.047 0.000 1.125 113 G CA 1.971 47.086 45.100 0.024 0.000 0.755 113 G HN 1.665 nan 8.290 nan 0.000 0.565 114 G N 0.043 108.882 108.800 0.065 0.000 2.402 114 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.216 114 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.216 114 G C 1.825 176.873 174.900 0.247 0.000 1.162 114 G CA 1.627 46.814 45.100 0.144 0.000 0.777 114 G HN 0.374 nan 8.290 nan 0.000 0.539 115 T N 0.913 115.556 114.554 0.148 0.000 2.777 115 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 115 T C 2.181 176.930 174.700 0.082 0.000 1.040 115 T CA 1.490 63.650 62.100 0.100 0.000 1.141 115 T CB -0.146 68.758 68.868 0.061 0.000 0.868 115 T HN 0.453 nan 8.240 nan 0.000 0.444 116 E N 0.509 120.752 120.200 0.071 0.000 2.110 116 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 116 E C 2.101 178.741 176.600 0.066 0.000 0.988 116 E CA 0.625 57.056 56.400 0.052 0.000 0.804 116 E CB -0.214 29.507 29.700 0.035 0.000 0.745 116 E HN 0.205 nan 8.360 nan 0.000 0.458 117 L N 1.237 122.520 121.223 0.100 0.000 2.017 117 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 117 L C 2.409 179.370 176.870 0.152 0.000 1.073 117 L CA 2.272 57.183 54.840 0.119 0.000 0.745 117 L CB -0.773 41.363 42.059 0.128 0.000 0.894 117 L HN 0.104 nan 8.230 nan 0.000 0.432 118 S N -1.025 114.788 115.700 0.189 0.000 2.383 118 S HA -0.212 4.258 4.470 -0.000 0.000 0.229 118 S C 2.059 176.670 174.600 0.019 0.000 1.030 118 S CA 1.607 59.838 58.200 0.051 0.000 1.002 118 S CB -1.025 62.110 63.200 -0.108 0.000 0.829 118 S HN 0.509 nan 8.310 nan 0.000 0.467 119 L N 0.968 122.210 121.223 0.032 0.000 2.217 119 L HA 0.094 4.433 4.340 -0.000 0.000 0.211 119 L C 3.023 179.908 176.870 0.026 0.000 1.107 119 L CA 0.942 55.797 54.840 0.023 0.000 0.783 119 L CB -0.598 41.474 42.059 0.021 0.000 0.919 119 L HN 0.496 nan 8.230 nan 0.000 0.442 120 A N -1.209 121.629 122.820 0.031 0.000 2.119 120 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 120 A C 1.240 178.835 177.584 0.019 0.000 1.152 120 A CA 0.091 52.143 52.037 0.025 0.000 0.708 120 A CB -0.643 18.371 19.000 0.024 0.000 0.805 120 A HN 0.422 nan 8.150 nan 0.000 0.460 121 C N 0.430 119.739 119.300 0.015 0.000 2.656 121 C HA 0.123 4.583 4.460 -0.000 0.000 0.391 121 C C 1.574 176.562 174.990 -0.004 0.000 1.300 121 C CA -0.476 58.533 59.018 -0.014 0.000 2.302 121 C CB 0.100 27.816 27.740 -0.041 0.000 2.655 121 C HN 0.609 nan 8.230 nan 0.000 0.656 122 D N 0.219 120.606 120.400 -0.023 0.000 2.097 122 D HA -0.033 4.607 4.640 -0.000 0.000 0.195 122 D C 0.173 176.596 176.300 0.206 0.000 0.989 122 D CA 1.857 55.901 54.000 0.074 0.000 0.827 122 D CB 0.115 40.974 40.800 0.098 0.000 0.966 122 D HN 0.688 nan 8.370 nan 0.000 0.456 123 F N -1.527 118.441 119.950 0.031 0.000 2.779 123 F HA 0.616 5.143 4.527 0.000 0.000 0.316 123 F C -1.276 174.545 175.800 0.035 0.000 1.164 123 F CA -1.451 56.569 58.000 0.034 0.000 0.924 123 F CB 1.202 40.239 39.000 0.062 0.000 1.348 123 F HN -0.482 nan 8.300 nan 0.000 0.467 124 R N 1.246 121.897 120.500 0.252 0.000 2.686 124 R HA 0.787 5.127 4.340 -0.000 0.000 0.283 124 R C -1.643 174.787 176.300 0.217 0.000 0.978 124 R CA -0.737 55.417 56.100 0.090 0.000 0.897 124 R CB 2.624 32.921 30.300 -0.006 0.000 1.192 124 R HN 0.702 nan 8.270 nan 0.000 0.457 125 I N 1.574 122.218 120.570 0.123 0.000 2.465 125 I HA 0.640 4.810 4.170 -0.000 0.000 0.291 125 I C -0.495 175.636 176.117 0.023 0.000 1.014 125 I CA -0.834 60.566 61.300 0.167 0.000 1.093 125 I CB 2.188 40.272 38.000 0.140 0.000 1.267 125 I HN 0.640 nan 8.210 nan 0.000 0.431 126 A N 4.243 127.078 122.820 0.025 0.000 2.374 126 A HA 0.911 5.231 4.320 -0.000 0.000 0.317 126 A C -0.307 177.269 177.584 -0.013 0.000 1.094 126 A CA -0.646 51.374 52.037 -0.030 0.000 0.765 126 A CB 1.510 20.482 19.000 -0.046 0.000 1.268 126 A HN 0.801 nan 8.150 nan 0.000 0.438 127 A N 0.339 123.146 122.820 -0.021 0.000 2.407 127 A HA 0.416 4.736 4.320 -0.000 0.000 0.248 127 A C 1.176 178.754 177.584 -0.010 0.000 1.082 127 A CA 0.198 52.225 52.037 -0.016 0.000 0.785 127 A CB 0.191 19.189 19.000 -0.003 0.000 1.020 127 A HN 0.965 nan 8.150 nan 0.000 0.489 128 E N 1.252 121.446 120.200 -0.009 0.000 2.171 128 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 128 E C 1.584 178.185 176.600 0.002 0.000 0.997 128 E CA 1.994 58.392 56.400 -0.003 0.000 0.810 128 E CB -0.077 29.624 29.700 0.002 0.000 0.738 128 E HN 0.753 nan 8.360 nan 0.000 0.467 129 S N -0.837 114.868 115.700 0.009 0.000 2.575 129 S HA 0.429 4.899 4.470 -0.000 0.000 0.215 129 S C 0.817 175.426 174.600 0.015 0.000 0.966 129 S CA 0.058 58.267 58.200 0.015 0.000 0.911 129 S CB 0.245 63.459 63.200 0.024 0.000 0.780 129 S HN 0.384 nan 8.310 nan 0.000 0.514 130 A N 2.025 124.849 122.820 0.008 0.000 2.346 130 A HA 0.687 5.007 4.320 -0.000 0.000 0.252 130 A C 0.496 178.083 177.584 0.005 0.000 1.089 130 A CA -0.050 51.992 52.037 0.007 0.000 0.797 130 A CB 0.312 19.302 19.000 -0.016 0.000 1.047 130 A HN 0.948 nan 8.150 nan 0.000 0.494 131 S N -0.759 114.949 115.700 0.012 0.000 2.556 131 S HA 0.763 5.233 4.470 -0.000 0.000 0.271 131 S C -1.278 173.333 174.600 0.019 0.000 1.135 131 S CA -0.690 57.520 58.200 0.015 0.000 0.858 131 S CB 1.036 64.250 63.200 0.024 0.000 1.114 131 S HN 0.664 nan 8.310 nan 0.000 0.468 132 L N 0.633 121.868 121.223 0.020 0.000 2.409 132 L HA 0.987 5.327 4.340 -0.000 0.000 0.262 132 L C 0.299 177.188 176.870 0.032 0.000 0.992 132 L CA -0.037 54.818 54.840 0.024 0.000 0.817 132 L CB 2.156 44.220 42.059 0.008 0.000 1.350 132 L HN 1.270 nan 8.230 nan 0.000 0.411 133 G N 1.159 109.979 108.800 0.034 0.000 2.632 133 G HA2 0.608 4.568 3.960 -0.000 0.000 0.292 133 G HA3 0.608 4.568 3.960 -0.000 0.000 0.292 133 G C -2.058 172.860 174.900 0.030 0.000 1.465 133 G CA -0.639 44.479 45.100 0.030 0.000 0.824 133 G HN 0.399 nan 8.290 nan 0.000 0.509 134 L N 2.090 123.326 121.223 0.023 0.000 2.384 134 L HA 0.303 4.643 4.340 -0.000 0.000 0.261 134 L C 1.397 178.282 176.870 0.025 0.000 1.024 134 L CA -0.547 54.307 54.840 0.023 0.000 0.899 134 L CB 1.659 43.728 42.059 0.016 0.000 1.243 134 L HN 0.805 nan 8.230 nan 0.000 0.449 135 T N -3.547 111.024 114.554 0.027 0.000 3.169 135 T HA 0.040 4.390 4.350 -0.000 0.000 0.250 135 T C 1.158 175.875 174.700 0.028 0.000 1.111 135 T CA -0.047 62.070 62.100 0.028 0.000 1.010 135 T CB 0.118 69.001 68.868 0.026 0.000 0.984 135 T HN 0.357 nan 8.240 nan 0.000 0.537 136 E N 2.277 122.494 120.200 0.028 0.000 2.114 136 E HA -0.158 4.192 4.350 -0.000 0.000 0.199 136 E C 2.447 179.065 176.600 0.029 0.000 1.008 136 E CA 2.183 58.599 56.400 0.027 0.000 0.810 136 E CB -0.769 28.948 29.700 0.027 0.000 0.739 136 E HN 0.847 nan 8.360 nan 0.000 0.456 137 T N -2.121 112.455 114.554 0.038 0.000 2.962 137 T HA -0.147 4.203 4.350 -0.000 0.000 0.270 137 T C 1.921 176.637 174.700 0.027 0.000 1.088 137 T CA 1.504 63.626 62.100 0.037 0.000 1.127 137 T CB -0.755 68.148 68.868 0.057 0.000 0.883 137 T HN 0.309 nan 8.240 nan 0.000 0.493 138 T N 0.009 114.579 114.554 0.027 0.000 3.035 138 T HA 0.181 4.531 4.350 -0.000 0.000 0.268 138 T C 1.500 176.209 174.700 0.016 0.000 1.109 138 T CA 0.401 62.513 62.100 0.021 0.000 1.119 138 T CB -0.510 68.371 68.868 0.022 0.000 0.900 138 T HN 0.466 nan 8.240 nan 0.000 0.503 139 L N 0.166 121.399 121.223 0.016 0.000 2.857 139 L HA 0.576 4.916 4.340 -0.000 0.000 0.249 139 L C 1.477 178.354 176.870 0.011 0.000 1.172 139 L CA 0.035 54.883 54.840 0.013 0.000 0.980 139 L CB -0.106 41.962 42.059 0.014 0.000 1.299 139 L HN 0.367 nan 8.230 nan 0.000 0.535 140 A N 0.876 123.703 122.820 0.011 0.000 2.905 140 A HA -0.225 4.095 4.320 -0.000 0.000 0.260 140 A C 0.419 178.009 177.584 0.010 0.000 1.398 140 A CA 1.508 53.550 52.037 0.008 0.000 0.840 140 A CB -2.457 16.546 19.000 0.004 0.000 1.059 140 A HN 0.576 nan 8.150 nan 0.000 0.647 141 I N -3.251 117.328 120.570 0.014 0.000 3.445 141 I HA 0.953 5.123 4.170 -0.000 0.000 0.303 141 I C 0.159 176.289 176.117 0.022 0.000 1.129 141 I CA -1.298 60.011 61.300 0.015 0.000 0.989 141 I CB 1.874 39.883 38.000 0.014 0.000 1.314 141 I HN 0.571 nan 8.210 nan 0.000 0.488 142 I N -2.225 118.358 120.570 0.022 0.000 3.042 142 I HA 0.707 4.877 4.170 -0.000 0.000 0.310 142 I C -2.807 173.324 176.117 0.024 0.000 1.117 142 I CA -2.568 58.750 61.300 0.030 0.000 1.003 142 I CB 1.722 39.742 38.000 0.032 0.000 1.228 142 I HN 0.268 nan 8.210 nan 0.000 0.443 143 P HA 0.166 nan 4.420 nan 0.000 0.264 143 P C 0.314 177.623 177.300 0.016 0.000 1.193 143 P CA 0.140 63.252 63.100 0.020 0.000 0.763 143 P CB 0.678 32.389 31.700 0.020 0.000 0.810 144 G N 1.947 110.754 108.800 0.012 0.000 3.651 144 G HA2 0.383 4.343 3.960 -0.000 0.000 0.279 144 G HA3 0.383 4.343 3.960 -0.000 0.000 0.279 144 G C 0.435 175.337 174.900 0.004 0.000 1.024 144 G CA 0.068 45.173 45.100 0.008 0.000 0.813 144 G HN 0.588 nan 8.290 nan 0.000 0.518 145 A N -0.411 122.412 122.820 0.006 0.000 2.806 145 A HA 0.594 4.914 4.320 -0.000 0.000 0.266 145 A C 1.302 178.891 177.584 0.008 0.000 0.926 145 A CA 0.592 52.631 52.037 0.003 0.000 1.068 145 A CB -0.340 18.660 19.000 0.001 0.000 1.189 145 A HN 1.427 nan 8.150 nan 0.000 0.481 146 G N -1.116 107.689 108.800 0.009 0.000 2.175 146 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.244 146 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.244 146 G C 1.397 176.303 174.900 0.010 0.000 0.982 146 G CA 0.740 45.846 45.100 0.009 0.000 0.641 146 G HN 1.525 nan 8.290 nan 0.000 0.527 147 G N 0.576 109.383 108.800 0.012 0.000 2.440 147 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.218 147 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.218 147 G C 1.928 176.830 174.900 0.003 0.000 1.154 147 G CA 2.568 47.674 45.100 0.010 0.000 0.767 147 G HN 1.602 nan 8.290 nan 0.000 0.552 148 T N -2.503 112.055 114.554 0.007 0.000 3.072 148 T HA 0.041 4.391 4.350 -0.000 0.000 0.266 148 T C 2.069 176.769 174.700 -0.000 0.000 1.127 148 T CA 1.421 63.523 62.100 0.005 0.000 1.107 148 T CB 0.056 68.935 68.868 0.018 0.000 0.910 148 T HN 0.240 nan 8.240 nan 0.000 0.513 149 Q N 0.713 120.514 119.800 0.002 0.000 2.481 149 Q HA 0.305 4.645 4.340 -0.000 0.000 0.219 149 Q C 2.571 178.570 176.000 -0.001 0.000 0.920 149 Q CA 0.515 56.319 55.803 0.001 0.000 0.915 149 Q CB -0.081 28.660 28.738 0.005 0.000 1.057 149 Q HN 0.524 nan 8.270 nan 0.000 0.581 150 R N 0.428 120.929 120.500 0.002 0.000 2.115 150 R HA -0.010 4.330 4.340 -0.000 0.000 0.226 150 R C 2.264 178.563 176.300 -0.002 0.000 1.100 150 R CA 0.562 56.664 56.100 0.004 0.000 0.980 150 R CB -0.223 30.082 30.300 0.010 0.000 0.875 150 R HN 0.062 nan 8.270 nan 0.000 0.445 151 L N 2.026 123.244 121.223 -0.008 0.000 1.994 151 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 151 L C -0.991 175.862 176.870 -0.028 0.000 1.071 151 L CA 1.905 56.735 54.840 -0.017 0.000 0.745 151 L CB -0.867 41.177 42.059 -0.025 0.000 0.892 151 L HN 0.029 nan 8.230 nan 0.000 0.431 152 P HA -0.174 nan 4.420 nan 0.000 0.218 152 P C 1.415 178.699 177.300 -0.026 0.000 1.149 152 P CA 1.503 64.578 63.100 -0.041 0.000 0.817 152 P CB -0.158 31.517 31.700 -0.042 0.000 0.785 153 R N -0.932 119.559 120.500 -0.016 0.000 2.096 153 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 153 R C 2.353 178.649 176.300 -0.007 0.000 1.127 153 R CA 0.943 57.038 56.100 -0.008 0.000 0.968 153 R CB -0.869 29.430 30.300 -0.002 0.000 0.861 153 R HN 0.172 nan 8.270 nan 0.000 0.440 154 L N 0.602 121.821 121.223 -0.006 0.000 2.127 154 L HA 0.060 4.400 4.340 -0.000 0.000 0.203 154 L C 1.745 178.611 176.870 -0.006 0.000 1.080 154 L CA 1.490 56.329 54.840 -0.003 0.000 0.768 154 L CB 0.122 42.183 42.059 0.004 0.000 0.924 154 L HN 0.194 nan 8.230 nan 0.000 0.444 155 I N -3.260 117.302 120.570 -0.013 0.000 4.081 155 I HA 0.586 4.755 4.170 -0.000 0.000 0.333 155 I C 0.588 176.684 176.117 -0.035 0.000 1.413 155 I CA 0.047 61.340 61.300 -0.012 0.000 1.110 155 I CB -0.159 37.840 38.000 -0.002 0.000 1.082 155 I HN 0.209 nan 8.210 nan 0.000 0.402 156 G N 1.185 109.962 108.800 -0.039 0.000 2.692 156 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.686 156 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.686 156 G C -0.046 174.812 174.900 -0.069 0.000 1.243 156 G CA -0.281 44.791 45.100 -0.047 0.000 0.782 156 G HN 0.191 nan 8.290 nan 0.000 0.625 157 V N 2.044 121.920 119.914 -0.062 0.000 2.407 157 V HA 0.079 4.199 4.120 -0.000 0.000 0.248 157 V C 2.745 178.770 176.094 -0.115 0.000 1.055 157 V CA 3.387 65.641 62.300 -0.077 0.000 1.049 157 V CB -0.881 30.912 31.823 -0.051 0.000 0.662 157 V HN 1.910 nan 8.190 nan 0.000 0.455 158 G N -0.326 108.411 108.800 -0.105 0.000 2.421 158 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.216 158 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.216 158 G C 1.665 176.456 174.900 -0.182 0.000 1.171 158 G CA 0.966 45.991 45.100 -0.125 0.000 0.775 158 G HN 0.486 nan 8.290 nan 0.000 0.543 159 R N 1.002 121.383 120.500 -0.199 0.000 2.090 159 R HA 0.238 4.577 4.340 -0.000 0.000 0.228 159 R C 2.721 178.870 176.300 -0.251 0.000 1.110 159 R CA 1.568 57.498 56.100 -0.283 0.000 0.973 159 R CB -0.824 29.250 30.300 -0.375 0.000 0.869 159 R HN 0.228 nan 8.270 nan 0.000 0.440 160 A N 0.777 123.476 122.820 -0.200 0.000 1.902 160 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 160 A C 1.948 179.367 177.584 -0.274 0.000 1.181 160 A CA 1.677 53.605 52.037 -0.182 0.000 0.623 160 A CB -0.387 18.536 19.000 -0.128 0.000 0.818 160 A HN 0.368 nan 8.150 nan 0.000 0.443 161 K N -0.574 119.600 120.400 -0.376 0.000 2.002 161 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 161 K C 2.211 178.346 176.600 -0.774 0.000 1.048 161 K CA 1.290 57.111 56.287 -0.776 0.000 0.930 161 K CB -0.194 31.871 32.500 -0.725 0.000 0.714 161 K HN 0.536 nan 8.250 nan 0.000 0.438 162 E N 1.577 121.533 120.200 -0.406 0.000 2.049 162 E HA -0.216 4.134 4.350 -0.000 0.000 0.198 162 E C 2.004 178.506 176.600 -0.163 0.000 1.007 162 E CA 1.437 57.702 56.400 -0.225 0.000 0.809 162 E CB -0.132 29.462 29.700 -0.176 0.000 0.749 162 E HN 0.265 nan 8.360 nan 0.000 0.450 163 L N 0.233 121.351 121.223 -0.175 0.000 2.056 163 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 163 L C 2.761 179.593 176.870 -0.063 0.000 1.078 163 L CA 0.893 55.674 54.840 -0.098 0.000 0.749 163 L CB -0.341 41.663 42.059 -0.091 0.000 0.901 163 L HN 0.139 nan 8.230 nan 0.000 0.433 164 I N -1.656 118.849 120.570 -0.109 0.000 2.286 164 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 164 I C 2.485 178.663 176.117 0.103 0.000 1.104 164 I CA 0.963 62.248 61.300 -0.025 0.000 1.397 164 I CB -0.260 37.715 38.000 -0.042 0.000 1.072 164 I HN 0.133 nan 8.210 nan 0.000 0.417 165 Y N 1.088 121.378 120.300 -0.016 0.000 2.181 165 Y HA -0.218 4.332 4.550 -0.000 0.000 0.288 165 Y C 3.106 179.001 175.900 -0.010 0.000 1.146 165 Y CA 1.516 59.608 58.100 -0.013 0.000 1.164 165 Y CB -1.782 36.669 38.460 -0.015 0.000 0.982 165 Y HN 0.317 nan 8.280 nan 0.000 0.515 166 T N -3.916 110.726 114.554 0.147 0.000 2.942 166 T HA 0.205 4.555 4.350 -0.000 0.000 0.265 166 T C 1.878 176.611 174.700 0.055 0.000 1.062 166 T CA 0.854 63.002 62.100 0.079 0.000 1.139 166 T CB -0.654 68.243 68.868 0.047 0.000 0.883 166 T HN 0.487 nan 8.240 nan 0.000 0.468 167 G N 2.741 111.570 108.800 0.047 0.000 2.160 167 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.251 167 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.251 167 G C 0.057 174.974 174.900 0.027 0.000 1.008 167 G CA 0.139 45.261 45.100 0.036 0.000 0.724 167 G HN 1.069 nan 8.290 nan 0.000 0.514 168 R N -0.590 119.924 120.500 0.023 0.000 2.490 168 R HA 0.687 5.027 4.340 -0.000 0.000 0.278 168 R C 0.159 176.476 176.300 0.027 0.000 1.069 168 R CA -0.754 55.361 56.100 0.025 0.000 1.080 168 R CB 1.068 31.383 30.300 0.025 0.000 1.030 168 R HN 0.259 nan 8.270 nan 0.000 0.491 169 R N 2.654 123.172 120.500 0.030 0.000 2.349 169 R HA 0.395 4.735 4.340 -0.000 0.000 0.299 169 R C 0.040 176.364 176.300 0.039 0.000 1.027 169 R CA -0.558 55.562 56.100 0.033 0.000 0.958 169 R CB 1.033 31.351 30.300 0.030 0.000 1.047 169 R HN 0.712 nan 8.270 nan 0.000 0.468 170 I N -1.672 118.925 120.570 0.044 0.000 2.740 170 I HA 0.503 4.673 4.170 -0.000 0.000 0.303 170 I C 0.206 176.342 176.117 0.031 0.000 1.044 170 I CA -1.023 60.308 61.300 0.052 0.000 1.064 170 I CB 2.249 40.307 38.000 0.097 0.000 1.249 170 I HN 0.587 nan 8.210 nan 0.000 0.433 171 S N 3.458 119.169 115.700 0.018 0.000 2.608 171 S HA 0.441 4.911 4.470 -0.000 0.000 0.261 171 S C 1.258 175.849 174.600 -0.015 0.000 1.314 171 S CA -0.062 58.139 58.200 0.000 0.000 0.992 171 S CB 1.441 64.636 63.200 -0.008 0.000 0.935 171 S HN 1.005 nan 8.310 nan 0.000 0.564 172 A N 0.721 123.529 122.820 -0.020 0.000 1.933 172 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 172 A C 2.223 179.775 177.584 -0.052 0.000 1.175 172 A CA 1.693 53.712 52.037 -0.031 0.000 0.628 172 A CB -1.103 17.883 19.000 -0.024 0.000 0.814 172 A HN 0.824 nan 8.150 nan 0.000 0.444 173 Q N -0.467 119.300 119.800 -0.056 0.000 2.079 173 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 173 Q C 1.973 177.882 176.000 -0.152 0.000 0.974 173 Q CA 1.755 57.508 55.803 -0.084 0.000 0.840 173 Q CB -0.274 28.425 28.738 -0.064 0.000 0.898 173 Q HN 0.849 nan 8.270 nan 0.000 0.430 174 E N -0.165 119.941 120.200 -0.157 0.000 2.107 174 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 174 E C 1.795 178.168 176.600 -0.379 0.000 0.982 174 E CA 0.764 56.979 56.400 -0.308 0.000 0.809 174 E CB -0.076 29.543 29.700 -0.135 0.000 0.756 174 E HN 0.355 nan 8.360 nan 0.000 0.459 175 A N 1.513 124.256 122.820 -0.128 0.000 1.940 175 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 175 A C 2.089 179.616 177.584 -0.095 0.000 1.176 175 A CA 1.782 53.794 52.037 -0.042 0.000 0.631 175 A CB -0.461 18.531 19.000 -0.012 0.000 0.814 175 A HN 0.176 nan 8.150 nan 0.000 0.446 176 K N -0.282 120.039 120.400 -0.132 0.000 2.057 176 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 176 K C 2.110 178.606 176.600 -0.172 0.000 1.049 176 K CA 1.616 57.825 56.287 -0.130 0.000 0.931 176 K CB -0.192 32.242 32.500 -0.110 0.000 0.714 176 K HN 0.641 nan 8.250 nan 0.000 0.440 177 E N -0.483 119.545 120.200 -0.286 0.000 2.085 177 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 177 E C 1.275 177.724 176.600 -0.253 0.000 0.994 177 E CA 1.350 57.545 56.400 -0.342 0.000 0.801 177 E CB -0.057 29.320 29.700 -0.540 0.000 0.743 177 E HN 0.413 nan 8.360 nan 0.000 0.453 178 Y N -0.797 119.477 120.300 -0.042 0.000 2.511 178 Y HA 0.275 4.825 4.550 -0.000 0.000 0.279 178 Y C 1.669 177.539 175.900 -0.050 0.000 1.157 178 Y CA 0.522 58.596 58.100 -0.043 0.000 1.300 178 Y CB 0.326 38.762 38.460 -0.039 0.000 1.052 178 Y HN 0.234 nan 8.280 nan 0.000 0.529 179 G N 0.146 108.969 108.800 0.039 0.000 2.132 179 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.234 179 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.234 179 G C 0.910 175.811 174.900 0.001 0.000 0.989 179 G CA 0.485 45.578 45.100 -0.010 0.000 0.676 179 G HN 0.392 nan 8.290 nan 0.000 0.522 180 L N 0.458 121.699 121.223 0.029 0.000 2.109 180 L HA 0.458 4.798 4.340 -0.000 0.000 0.207 180 L C 1.472 178.338 176.870 -0.006 0.000 1.086 180 L CA 2.106 56.959 54.840 0.023 0.000 0.760 180 L CB 0.124 42.213 42.059 0.049 0.000 0.910 180 L HN 0.899 nan 8.230 nan 0.000 0.437 181 V N -3.469 116.430 119.914 -0.026 0.000 2.604 181 V HA 0.522 4.642 4.120 -0.000 0.000 0.305 181 V C 0.706 176.750 176.094 -0.083 0.000 1.043 181 V CA -0.648 61.634 62.300 -0.030 0.000 0.888 181 V CB 1.712 33.519 31.823 -0.027 0.000 0.995 181 V HN 0.115 nan 8.190 nan 0.000 0.429 182 E N 2.984 123.122 120.200 -0.104 0.000 2.230 182 E HA 0.301 4.650 4.350 -0.000 0.000 0.192 182 E C -0.560 175.603 176.600 -0.729 0.000 0.987 182 E CA 1.233 57.384 56.400 -0.415 0.000 0.841 182 E CB 0.025 29.451 29.700 -0.456 0.000 0.783 182 E HN 0.748 nan 8.360 nan 0.000 0.481 183 F N -1.253 118.707 119.950 0.017 0.000 2.601 183 F HA 0.501 5.028 4.527 -0.000 0.000 0.309 183 F C -0.737 175.055 175.800 -0.014 0.000 1.089 183 F CA -1.275 56.725 58.000 0.001 0.000 0.940 183 F CB 1.741 40.755 39.000 0.023 0.000 1.273 183 F HN -0.453 nan 8.300 nan 0.000 0.450 184 V N 3.012 123.022 119.914 0.160 0.000 2.638 184 V HA 0.799 4.919 4.120 -0.000 0.000 0.306 184 V C -0.870 175.255 176.094 0.051 0.000 1.052 184 V CA -0.812 61.529 62.300 0.069 0.000 0.885 184 V CB 2.003 33.836 31.823 0.016 0.000 0.999 184 V HN 0.712 nan 8.190 nan 0.000 0.424 185 V N 2.893 122.814 119.914 0.012 0.000 3.130 185 V HA 0.801 4.921 4.120 -0.000 0.000 0.310 185 V C -2.950 173.102 176.094 -0.071 0.000 1.158 185 V CA -2.991 59.290 62.300 -0.032 0.000 1.029 185 V CB 2.210 33.999 31.823 -0.055 0.000 1.057 185 V HN 0.631 nan 8.190 nan 0.000 0.436 186 P HA 0.193 nan 4.420 nan 0.000 0.267 186 P C 1.163 178.331 177.300 -0.221 0.000 1.200 186 P CA 0.122 63.124 63.100 -0.164 0.000 0.772 186 P CB 0.795 32.337 31.700 -0.264 0.000 0.855 187 V N 2.800 122.672 119.914 -0.070 0.000 2.277 187 V HA -0.314 3.806 4.120 -0.000 0.000 0.253 187 V C 2.187 178.264 176.094 -0.028 0.000 1.067 187 V CA 2.441 64.733 62.300 -0.013 0.000 1.047 187 V CB -1.644 30.219 31.823 0.067 0.000 0.649 187 V HN 0.761 nan 8.190 nan 0.000 0.447 188 H N -0.623 118.453 119.070 0.010 0.000 2.561 188 H HA 0.030 4.585 4.556 -0.000 0.000 0.278 188 H C 1.638 176.970 175.328 0.007 0.000 1.014 188 H CA 1.062 57.115 56.048 0.009 0.000 1.211 188 H CB -0.228 29.538 29.762 0.007 0.000 1.365 188 H HN 0.443 nan 8.280 nan 0.000 0.594 189 L N 0.400 121.401 121.223 -0.369 0.000 2.766 189 L HA 0.066 4.406 4.340 -0.000 0.000 0.242 189 L C 2.040 178.840 176.870 -0.117 0.000 1.136 189 L CA -0.217 54.492 54.840 -0.217 0.000 0.933 189 L CB 0.230 42.115 42.059 -0.288 0.000 1.241 189 L HN 0.081 nan 8.230 nan 0.000 0.522 190 L N 0.742 121.911 121.223 -0.090 0.000 2.012 190 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 190 L C 2.376 179.227 176.870 -0.032 0.000 1.073 190 L CA 2.075 56.886 54.840 -0.049 0.000 0.748 190 L CB -0.366 41.678 42.059 -0.025 0.000 0.891 190 L HN 0.315 nan 8.230 nan 0.000 0.431 191 E N -0.518 119.672 120.200 -0.017 0.000 2.051 191 E HA -0.274 4.076 4.350 -0.000 0.000 0.192 191 E C 1.982 178.572 176.600 -0.016 0.000 0.991 191 E CA 1.527 57.922 56.400 -0.008 0.000 0.799 191 E CB -0.169 29.534 29.700 0.004 0.000 0.748 191 E HN 0.806 nan 8.360 nan 0.000 0.449 192 E N 0.229 120.419 120.200 -0.018 0.000 2.150 192 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 192 E C 2.028 178.607 176.600 -0.035 0.000 0.985 192 E CA 1.004 57.393 56.400 -0.018 0.000 0.814 192 E CB -0.126 29.569 29.700 -0.009 0.000 0.752 192 E HN -0.029 nan 8.360 nan 0.000 0.466 193 K N 1.618 121.986 120.400 -0.054 0.000 2.103 193 K HA 0.013 4.333 4.320 -0.000 0.000 0.204 193 K C 2.061 178.610 176.600 -0.084 0.000 1.052 193 K CA 1.393 57.631 56.287 -0.082 0.000 0.945 193 K CB -0.449 31.990 32.500 -0.100 0.000 0.722 193 K HN 0.180 nan 8.250 nan 0.000 0.443 194 A N 0.599 123.385 122.820 -0.057 0.000 1.902 194 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 194 A C 2.223 179.790 177.584 -0.029 0.000 1.181 194 A CA 1.609 53.620 52.037 -0.043 0.000 0.623 194 A CB -0.630 18.351 19.000 -0.033 0.000 0.818 194 A HN 0.328 nan 8.150 nan 0.000 0.443 195 I N -0.772 119.785 120.570 -0.022 0.000 2.252 195 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 195 I C 2.533 178.648 176.117 -0.002 0.000 1.102 195 I CA 1.689 62.985 61.300 -0.006 0.000 1.385 195 I CB -0.310 37.690 38.000 -0.000 0.000 1.064 195 I HN 0.510 nan 8.210 nan 0.000 0.414 196 E N 1.490 121.679 120.200 -0.019 0.000 2.058 196 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 196 E C 2.294 178.882 176.600 -0.019 0.000 0.997 196 E CA 1.558 57.945 56.400 -0.021 0.000 0.801 196 E CB -0.030 29.644 29.700 -0.043 0.000 0.746 196 E HN 0.445 nan 8.360 nan 0.000 0.450 197 I N 0.722 121.269 120.570 -0.038 0.000 2.252 197 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 197 I C 2.587 178.739 176.117 0.058 0.000 1.102 197 I CA 0.940 62.233 61.300 -0.010 0.000 1.385 197 I CB -0.378 37.611 38.000 -0.020 0.000 1.064 197 I HN 0.186 nan 8.210 nan 0.000 0.414 198 A N 0.510 123.360 122.820 0.050 0.000 1.940 198 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 198 A C 2.213 179.837 177.584 0.067 0.000 1.176 198 A CA 1.789 53.861 52.037 0.058 0.000 0.631 198 A CB -0.605 18.411 19.000 0.027 0.000 0.814 198 A HN 0.455 nan 8.150 nan 0.000 0.446 199 E N -0.684 119.550 120.200 0.057 0.000 2.077 199 E HA -0.229 4.120 4.350 -0.000 0.000 0.193 199 E C 2.094 178.735 176.600 0.068 0.000 0.989 199 E CA 1.433 57.874 56.400 0.069 0.000 0.800 199 E CB -0.092 29.640 29.700 0.053 0.000 0.746 199 E HN 0.526 nan 8.360 nan 0.000 0.452 200 K N 1.425 121.857 120.400 0.054 0.000 2.002 200 K HA -0.134 4.186 4.320 -0.000 0.000 0.209 200 K C 1.819 178.459 176.600 0.066 0.000 1.048 200 K CA 1.278 57.597 56.287 0.053 0.000 0.930 200 K CB -0.363 32.158 32.500 0.036 0.000 0.714 200 K HN 0.070 nan 8.250 nan 0.000 0.438 201 I N 0.542 121.157 120.570 0.075 0.000 2.208 201 I HA -0.260 3.909 4.170 -0.000 0.000 0.245 201 I C 2.205 178.357 176.117 0.058 0.000 1.097 201 I CA 1.328 62.674 61.300 0.076 0.000 1.363 201 I CB -0.461 37.602 38.000 0.107 0.000 1.051 201 I HN 0.255 nan 8.210 nan 0.000 0.413 202 A N 0.493 123.352 122.820 0.066 0.000 2.125 202 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 202 A C 2.373 179.977 177.584 0.033 0.000 1.156 202 A CA 1.809 53.873 52.037 0.045 0.000 0.671 202 A CB -0.600 18.473 19.000 0.121 0.000 0.794 202 A HN 0.550 nan 8.150 nan 0.000 0.459 203 S N -0.374 115.374 115.700 0.079 0.000 2.528 203 S HA 0.054 4.524 4.470 -0.000 0.000 0.219 203 S C 0.586 175.306 174.600 0.201 0.000 0.985 203 S CA -0.303 57.965 58.200 0.112 0.000 0.914 203 S CB -0.266 62.991 63.200 0.096 0.000 0.776 203 S HN 0.456 nan 8.310 nan 0.000 0.526 204 N N 1.918 120.700 118.700 0.136 0.000 2.434 204 N HA 0.435 5.175 4.740 -0.000 0.000 0.266 204 N C 0.207 175.667 175.510 -0.084 0.000 1.223 204 N CA 0.073 53.179 53.050 0.094 0.000 0.972 204 N CB 0.223 38.723 38.487 0.020 0.000 1.207 204 N HN 0.342 nan 8.380 nan 0.000 0.525 205 G N 0.903 109.402 108.800 -0.502 0.000 2.248 205 G HA2 0.091 4.051 3.960 -0.000 0.000 0.260 205 G HA3 0.091 4.051 3.960 -0.000 0.000 0.260 205 G C -1.391 173.327 174.900 -0.303 0.000 1.214 205 G CA -0.707 43.952 45.100 -0.735 0.000 0.979 205 G HN 0.387 nan 8.290 nan 0.000 0.454 206 P HA -0.125 nan 4.420 nan 0.000 0.217 206 P C 1.956 179.198 177.300 -0.097 0.000 1.150 206 P CA 0.709 63.743 63.100 -0.110 0.000 0.832 206 P CB 0.321 31.974 31.700 -0.078 0.000 0.787 207 I N -0.174 120.326 120.570 -0.116 0.000 2.252 207 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 207 I C 2.527 178.580 176.117 -0.106 0.000 1.102 207 I CA 1.465 62.708 61.300 -0.094 0.000 1.385 207 I CB -0.853 37.091 38.000 -0.094 0.000 1.064 207 I HN -0.093 nan 8.210 nan 0.000 0.414 208 A N 0.470 123.200 122.820 -0.151 0.000 1.898 208 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 208 A C 2.437 179.967 177.584 -0.089 0.000 1.181 208 A CA 1.596 53.549 52.037 -0.140 0.000 0.620 208 A CB -0.937 17.950 19.000 -0.189 0.000 0.819 208 A HN 0.222 nan 8.150 nan 0.000 0.442 209 V N 0.141 120.005 119.914 -0.083 0.000 2.343 209 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 209 V C 2.660 178.742 176.094 -0.020 0.000 1.051 209 V CA 2.270 64.547 62.300 -0.038 0.000 1.036 209 V CB -0.839 30.969 31.823 -0.025 0.000 0.654 209 V HN 0.523 nan 8.190 nan 0.000 0.451 210 R N -0.380 120.103 120.500 -0.029 0.000 2.073 210 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 210 R C 2.306 178.598 176.300 -0.014 0.000 1.134 210 R CA 1.395 57.486 56.100 -0.015 0.000 0.952 210 R CB -0.455 29.834 30.300 -0.018 0.000 0.850 210 R HN 0.403 nan 8.270 nan 0.000 0.433 211 L N 0.214 121.421 121.223 -0.027 0.000 2.131 211 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 211 L C 2.662 179.527 176.870 -0.008 0.000 1.092 211 L CA 1.056 55.884 54.840 -0.021 0.000 0.759 211 L CB -0.514 41.523 42.059 -0.038 0.000 0.903 211 L HN 0.259 nan 8.230 nan 0.000 0.435 212 A N 0.251 123.065 122.820 -0.009 0.000 1.902 212 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 212 A C 2.379 179.972 177.584 0.014 0.000 1.181 212 A CA 1.976 54.016 52.037 0.005 0.000 0.623 212 A CB -0.418 18.583 19.000 0.003 0.000 0.818 212 A HN 0.347 nan 8.150 nan 0.000 0.443 213 K N -0.325 120.085 120.400 0.017 0.000 2.057 213 K HA -0.232 4.088 4.320 -0.000 0.000 0.207 213 K C 1.994 178.606 176.600 0.019 0.000 1.049 213 K CA 1.849 58.152 56.287 0.025 0.000 0.931 213 K CB -0.144 32.372 32.500 0.028 0.000 0.714 213 K HN 0.399 nan 8.250 nan 0.000 0.440 214 E N 0.356 120.563 120.200 0.012 0.000 2.051 214 E HA -0.127 4.222 4.350 -0.000 0.000 0.192 214 E C 1.678 178.284 176.600 0.010 0.000 0.991 214 E CA 1.581 57.986 56.400 0.010 0.000 0.799 214 E CB -0.263 29.440 29.700 0.005 0.000 0.748 214 E HN 0.412 nan 8.360 nan 0.000 0.449 215 A N 0.420 123.246 122.820 0.011 0.000 1.877 215 A HA -0.127 4.192 4.320 -0.000 0.000 0.216 215 A C 2.346 179.936 177.584 0.011 0.000 1.186 215 A CA 1.577 53.621 52.037 0.011 0.000 0.620 215 A CB -0.723 18.287 19.000 0.016 0.000 0.822 215 A HN 0.340 nan 8.150 nan 0.000 0.443 216 I N -0.296 120.282 120.570 0.014 0.000 2.142 216 I HA -0.219 3.951 4.170 -0.000 0.000 0.240 216 I C 2.700 178.826 176.117 0.015 0.000 1.078 216 I CA 1.568 62.876 61.300 0.014 0.000 1.343 216 I CB -0.365 37.647 38.000 0.020 0.000 1.046 216 I HN 0.221 nan 8.210 nan 0.000 0.405 217 S N 0.715 116.425 115.700 0.018 0.000 2.382 217 S HA -0.120 4.350 4.470 -0.000 0.000 0.228 217 S C 1.738 176.345 174.600 0.013 0.000 1.027 217 S CA 1.229 59.439 58.200 0.018 0.000 0.991 217 S CB -0.306 62.906 63.200 0.020 0.000 0.823 217 S HN 0.442 nan 8.310 nan 0.000 0.469 218 N N 0.925 119.632 118.700 0.011 0.000 2.305 218 N HA 0.029 4.768 4.740 -0.000 0.000 0.179 218 N C 2.015 177.530 175.510 0.007 0.000 1.019 218 N CA 1.005 54.060 53.050 0.009 0.000 0.869 218 N CB -0.598 37.893 38.487 0.008 0.000 1.000 218 N HN 0.446 nan 8.380 nan 0.000 0.431 219 G N 1.525 110.328 108.800 0.006 0.000 2.432 219 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.219 219 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.219 219 G C 1.456 176.359 174.900 0.005 0.000 1.135 219 G CA 0.218 45.320 45.100 0.003 0.000 0.767 219 G HN 0.209 nan 8.290 nan 0.000 0.550 220 I N 0.477 121.051 120.570 0.006 0.000 2.916 220 I HA -0.028 4.142 4.170 -0.000 0.000 0.267 220 I C 2.003 178.124 176.117 0.007 0.000 1.263 220 I CA 0.624 61.928 61.300 0.006 0.000 1.471 220 I CB 0.044 38.048 38.000 0.007 0.000 1.089 220 I HN 0.099 nan 8.210 nan 0.000 0.468 221 Q N -0.047 119.758 119.800 0.008 0.000 2.425 221 Q HA 0.182 4.522 4.340 -0.000 0.000 0.204 221 Q C 0.663 176.669 176.000 0.010 0.000 0.933 221 Q CA 0.494 56.303 55.803 0.008 0.000 0.939 221 Q CB -0.271 28.473 28.738 0.009 0.000 1.044 221 Q HN 0.477 nan 8.270 nan 0.000 0.513 222 V N -2.636 117.284 119.914 0.011 0.000 3.165 222 V HA 0.455 4.575 4.120 -0.000 0.000 0.307 222 V C -0.247 175.859 176.094 0.019 0.000 1.281 222 V CA -1.263 61.046 62.300 0.015 0.000 1.056 222 V CB 1.238 33.071 31.823 0.017 0.000 1.178 222 V HN 0.107 nan 8.190 nan 0.000 0.475 223 D N 0.118 120.535 120.400 0.028 0.000 2.357 223 D HA 0.056 4.695 4.640 -0.000 0.000 0.242 223 D C 1.046 177.371 176.300 0.042 0.000 1.153 223 D CA -0.300 53.721 54.000 0.036 0.000 0.918 223 D CB 1.839 42.669 40.800 0.049 0.000 1.181 223 D HN 0.585 nan 8.370 nan 0.000 0.435 224 L N 1.412 122.661 121.223 0.043 0.000 2.012 224 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 224 L C 2.433 179.333 176.870 0.049 0.000 1.073 224 L CA 2.099 56.961 54.840 0.037 0.000 0.748 224 L CB -1.274 40.805 42.059 0.034 0.000 0.891 224 L HN 0.737 nan 8.230 nan 0.000 0.431 225 H N -1.210 117.858 119.070 -0.005 0.000 2.319 225 H HA -0.158 4.398 4.556 -0.000 0.000 0.299 225 H C 1.961 177.288 175.328 -0.003 0.000 1.092 225 H CA 2.494 58.539 56.048 -0.005 0.000 1.302 225 H CB -0.230 29.529 29.762 -0.005 0.000 1.373 225 H HN 0.402 nan 8.280 nan 0.000 0.497 226 T N -0.798 113.778 114.554 0.037 0.000 2.777 226 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 226 T C 2.208 176.875 174.700 -0.054 0.000 1.040 226 T CA 1.079 63.167 62.100 -0.019 0.000 1.141 226 T CB -0.862 68.031 68.868 0.041 0.000 0.868 226 T HN 0.623 nan 8.240 nan 0.000 0.444 227 G N 1.572 110.355 108.800 -0.029 0.000 2.442 227 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.219 227 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.219 227 G C 1.469 176.338 174.900 -0.051 0.000 1.141 227 G CA 0.516 45.600 45.100 -0.027 0.000 0.763 227 G HN 0.448 nan 8.290 nan 0.000 0.554 228 L N 0.092 121.264 121.223 -0.085 0.000 2.131 228 L HA -0.003 4.337 4.340 -0.000 0.000 0.210 228 L C 1.792 178.590 176.870 -0.119 0.000 1.092 228 L CA 0.362 55.140 54.840 -0.103 0.000 0.759 228 L CB -0.391 41.592 42.059 -0.127 0.000 0.903 228 L HN 0.236 nan 8.230 nan 0.000 0.435 232 K N 1.083 121.486 120.400 0.005 0.000 2.063 232 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 232 K C 2.090 178.729 176.600 0.065 0.000 1.048 232 K CA 2.157 58.455 56.287 0.017 0.000 0.928 232 K CB 0.007 32.491 32.500 -0.027 0.000 0.713 232 K HN -0.039 nan 8.250 nan 0.000 0.442 233 Q N 0.268 120.092 119.800 0.040 0.000 2.083 233 Q HA 0.009 4.349 4.340 -0.000 0.000 0.198 233 Q C 1.790 177.823 176.000 0.055 0.000 0.969 233 Q CA 1.802 57.631 55.803 0.044 0.000 0.838 233 Q CB -0.320 28.431 28.738 0.022 0.000 0.900 233 Q HN 0.421 nan 8.270 nan 0.000 0.436 234 A N -0.707 122.144 122.820 0.052 0.000 1.940 234 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 234 A C 1.992 179.607 177.584 0.052 0.000 1.176 234 A CA 1.537 53.599 52.037 0.041 0.000 0.631 234 A CB -1.084 17.936 19.000 0.034 0.000 0.814 234 A HN 0.594 nan 8.150 nan 0.000 0.446 235 Y N 0.773 121.064 120.300 -0.016 0.000 2.274 235 Y HA -0.182 4.368 4.550 -0.000 0.000 0.290 235 Y C 2.299 178.196 175.900 -0.006 0.000 1.145 235 Y CA 1.921 60.009 58.100 -0.019 0.000 1.203 235 Y CB 0.061 38.505 38.460 -0.027 0.000 0.984 235 Y HN 0.345 nan 8.280 nan 0.000 0.533 236 E N -0.578 119.699 120.200 0.127 0.000 2.209 236 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 236 E C 2.302 178.936 176.600 0.057 0.000 0.993 236 E CA 1.045 57.506 56.400 0.102 0.000 0.819 236 E CB -0.603 29.164 29.700 0.113 0.000 0.745 236 E HN 0.618 nan 8.360 nan 0.000 0.477 237 G N 0.977 109.775 108.800 -0.004 0.000 2.534 237 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.217 237 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.217 237 G C 1.672 176.526 174.900 -0.076 0.000 1.128 237 G CA 0.951 46.037 45.100 -0.023 0.000 0.784 237 G HN 0.309 nan 8.290 nan 0.000 0.542 238 V N -2.401 117.400 119.914 -0.188 0.000 3.431 238 V HA 0.307 4.427 4.120 -0.000 0.000 0.253 238 V C 2.390 178.341 176.094 -0.239 0.000 1.184 238 V CA 0.136 62.285 62.300 -0.250 0.000 1.104 238 V CB -0.299 31.288 31.823 -0.394 0.000 0.799 238 V HN 0.243 nan 8.190 nan 0.000 0.462 239 I N 1.044 121.461 120.570 -0.255 0.000 2.194 239 I HA -0.233 3.937 4.170 -0.000 0.000 0.246 239 I C 2.506 178.489 176.117 -0.223 0.000 1.093 239 I CA 2.095 63.253 61.300 -0.237 0.000 1.355 239 I CB -0.516 37.346 38.000 -0.230 0.000 1.046 239 I HN 0.439 nan 8.210 nan 0.000 0.413 240 H N -0.116 118.919 119.070 -0.059 0.000 2.526 240 H HA 0.102 4.658 4.556 -0.000 0.000 0.274 240 H C 0.842 176.150 175.328 -0.033 0.000 0.999 240 H CA 0.338 56.366 56.048 -0.033 0.000 1.157 240 H CB -0.133 29.616 29.762 -0.022 0.000 1.407 240 H HN 0.338 nan 8.280 nan 0.000 0.568 241 T N -1.029 113.549 114.554 0.039 0.000 2.913 241 T HA 0.109 4.459 4.350 -0.000 0.000 0.297 241 T C 1.216 175.926 174.700 0.017 0.000 1.029 241 T CA -0.674 61.435 62.100 0.014 0.000 1.104 241 T CB 1.795 70.643 68.868 -0.033 0.000 0.964 241 T HN -0.032 nan 8.240 nan 0.000 0.532 242 K N 1.037 121.457 120.400 0.032 0.000 2.148 242 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 242 K C 1.841 178.486 176.600 0.074 0.000 1.050 242 K CA 1.073 57.388 56.287 0.047 0.000 0.942 242 K CB -0.202 32.327 32.500 0.048 0.000 0.724 242 K HN 0.592 nan 8.250 nan 0.000 0.446 243 D N 0.263 120.712 120.400 0.080 0.000 2.123 243 D HA -0.179 4.461 4.640 -0.000 0.000 0.196 243 D C 1.840 178.217 176.300 0.128 0.000 0.992 243 D CA 0.976 55.074 54.000 0.164 0.000 0.833 243 D CB -0.083 40.722 40.800 0.008 0.000 0.954 243 D HN 0.164 nan 8.370 nan 0.000 0.455 244 R N 0.490 120.994 120.500 0.007 0.000 2.091 244 R HA -0.113 4.227 4.340 -0.000 0.000 0.238 244 R C 2.351 178.678 176.300 0.044 0.000 1.136 244 R CA 0.935 57.027 56.100 -0.013 0.000 0.959 244 R CB -0.303 29.953 30.300 -0.073 0.000 0.856 244 R HN 0.203 nan 8.270 nan 0.000 0.437 245 L N 0.346 121.599 121.223 0.049 0.000 2.056 245 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 245 L C 2.590 179.510 176.870 0.083 0.000 1.078 245 L CA 1.441 56.313 54.840 0.053 0.000 0.749 245 L CB -0.527 41.556 42.059 0.040 0.000 0.901 245 L HN 0.263 nan 8.230 nan 0.000 0.433 246 E N 0.860 121.130 120.200 0.116 0.000 2.118 246 E HA -0.169 4.180 4.350 -0.000 0.000 0.195 246 E C 2.092 178.776 176.600 0.141 0.000 0.992 246 E CA 1.555 58.021 56.400 0.109 0.000 0.804 246 E CB -0.381 29.385 29.700 0.110 0.000 0.741 246 E HN 0.329 nan 8.360 nan 0.000 0.458 247 G N 0.667 109.629 108.800 0.270 0.000 2.421 247 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 247 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 247 G C 1.606 176.614 174.900 0.180 0.000 1.171 247 G CA 0.988 46.256 45.100 0.280 0.000 0.775 247 G HN 0.319 nan 8.290 nan 0.000 0.543 248 L N -0.215 121.082 121.223 0.124 0.000 2.141 248 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 248 L C 3.119 180.081 176.870 0.154 0.000 1.094 248 L CA 1.000 55.909 54.840 0.115 0.000 0.763 248 L CB -0.367 41.730 42.059 0.063 0.000 0.908 248 L HN 0.287 nan 8.230 nan 0.000 0.437 249 Q N -0.282 119.585 119.800 0.111 0.000 2.083 249 Q HA -0.095 4.245 4.340 -0.000 0.000 0.198 249 Q C 2.484 178.528 176.000 0.074 0.000 0.969 249 Q CA 1.350 57.201 55.803 0.080 0.000 0.838 249 Q CB -0.201 28.566 28.738 0.048 0.000 0.900 249 Q HN 0.526 nan 8.270 nan 0.000 0.436 250 A N 0.428 123.291 122.820 0.073 0.000 1.930 250 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 250 A C 1.834 179.467 177.584 0.082 0.000 1.175 250 A CA 0.952 53.014 52.037 0.040 0.000 0.627 250 A CB -0.647 18.347 19.000 -0.009 0.000 0.815 250 A HN 0.437 nan 8.150 nan 0.000 0.443 251 F N 0.566 120.523 119.950 0.011 0.000 2.146 251 F HA -0.079 4.447 4.527 -0.001 0.000 0.298 251 F C 2.181 177.987 175.800 0.010 0.000 1.096 251 F CA 2.098 60.107 58.000 0.016 0.000 1.275 251 F CB -0.096 38.921 39.000 0.029 0.000 1.008 251 F HN 0.200 nan 8.300 nan 0.000 0.480 252 K N 0.139 120.616 120.400 0.128 0.000 2.025 252 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 252 K C 1.753 178.317 176.600 -0.061 0.000 1.049 252 K CA 1.889 58.191 56.287 0.025 0.000 0.933 252 K CB -0.194 32.358 32.500 0.086 0.000 0.714 252 K HN 0.111 nan 8.250 nan 0.000 0.438 253 E N 0.860 121.040 120.200 -0.033 0.000 2.478 253 E HA -0.015 4.335 4.350 -0.000 0.000 0.198 253 E C -0.576 175.977 176.600 -0.080 0.000 1.046 253 E CA 0.474 56.847 56.400 -0.046 0.000 0.870 253 E CB 0.043 29.728 29.700 -0.025 0.000 0.818 253 E HN 0.207 nan 8.360 nan 0.000 0.527 254 K N 0.425 120.748 120.400 -0.128 0.000 3.393 254 K HA -0.261 4.059 4.320 -0.000 0.000 0.272 254 K C -0.397 176.152 176.600 -0.086 0.000 1.004 254 K CA 0.677 56.872 56.287 -0.154 0.000 0.764 254 K CB -1.604 30.797 32.500 -0.166 0.000 1.373 254 K HN 0.269 nan 8.250 nan 0.000 0.458 255 R N -2.357 118.107 120.500 -0.059 0.000 2.817 255 R HA 0.464 4.804 4.340 -0.000 0.000 0.268 255 R C -0.884 175.392 176.300 -0.040 0.000 1.027 255 R CA -1.125 54.949 56.100 -0.045 0.000 0.928 255 R CB 0.742 31.017 30.300 -0.042 0.000 1.228 255 R HN -0.091 nan 8.270 nan 0.000 0.469 256 T N 3.427 117.954 114.554 -0.045 0.000 2.853 256 T HA 0.180 4.530 4.350 -0.000 0.000 0.298 256 T C -1.746 172.877 174.700 -0.127 0.000 0.978 256 T CA -0.567 61.496 62.100 -0.061 0.000 1.152 256 T CB 0.399 69.238 68.868 -0.048 0.000 0.914 256 T HN 0.443 nan 8.240 nan 0.000 0.539 260 K N 0.153 120.649 120.400 0.160 0.000 2.501 260 K HA 0.546 4.866 4.320 -0.000 0.000 0.204 260 K C 0.747 177.382 176.600 0.059 0.000 1.067 260 K CA 0.111 56.451 56.287 0.088 0.000 1.060 260 K CB 1.188 33.728 32.500 0.068 0.000 0.873 260 K HN 1.161 nan 8.250 nan 0.000 0.540 261 G N 1.256 110.083 108.800 0.046 0.000 2.246 261 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.273 261 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.273 261 G C -0.604 174.302 174.900 0.010 0.000 1.055 261 G CA 0.618 45.723 45.100 0.009 0.000 0.851 261 G HN 0.532 nan 8.290 nan 0.000 0.500 262 E N 0.000 120.212 120.200 0.020 0.000 2.725 262 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 262 E CA 0.000 56.411 56.400 0.018 0.000 0.976 262 E CB 0.000 29.717 29.700 0.028 0.000 0.812 262 E HN 0.000 nan 8.360 nan 0.000 0.440