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 2nxv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKPVPTYVQD KDESTLMFSV CSLVRDQAKY DRLLESFERF GFTPDKAEFL DATA SEQUENCE AADNREGNQF HGFSWHKQML PRCKGRYVIF CHEDVELVDR GYDDLVAAIE DATA SEQUENCE ALEEADPKWL VAGVAGSPWR PLNHSVTAQA LHISDVFGND RRRGNVPCRV DATA SEQUENCE ESLDECFLLM RRLKPVLNSY DMQGFHYYGA DLCLQAEFLG GRAYAIDFHL DATA SEQUENCE HHYGRAIADE NFHRLRQEMA QKYRRWFPGR ILHCVTGRVA LGGGWYEAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 K N 2.725 123.128 120.400 0.004 0.000 2.368 2 K HA 0.684 5.004 4.320 0.000 0.000 0.282 2 K C -2.313 174.288 176.600 0.002 0.000 1.035 2 K CA -0.850 55.440 56.287 0.005 0.000 0.973 2 K CB -0.852 31.654 32.500 0.010 0.000 0.957 2 K HN 0.719 nan 8.250 nan 0.000 0.474 3 P HA 0.160 nan 4.420 nan 0.000 0.267 3 P C -0.849 176.445 177.300 -0.011 0.000 1.200 3 P CA -0.527 62.565 63.100 -0.012 0.000 0.772 3 P CB 0.850 32.537 31.700 -0.022 0.000 0.855 4 V N 4.918 124.822 119.914 -0.017 0.000 2.311 4 V HA 0.282 4.402 4.120 0.000 0.000 0.275 4 V C -1.499 174.562 176.094 -0.056 0.000 1.022 4 V CA -1.225 61.067 62.300 -0.013 0.000 0.830 4 V CB 0.509 32.332 31.823 0.001 0.000 1.012 4 V HN 0.659 nan 8.190 nan 0.000 0.452 5 P HA 0.393 nan 4.420 nan 0.000 0.279 5 P C -0.407 176.725 177.300 -0.280 0.000 1.252 5 P CA -0.319 62.633 63.100 -0.247 0.000 0.811 5 P CB 0.980 32.422 31.700 -0.430 0.000 1.035 6 T N 1.661 116.055 114.554 -0.265 0.000 2.744 6 T HA 0.289 4.639 4.350 0.000 0.000 0.291 6 T C -0.432 174.093 174.700 -0.291 0.000 0.957 6 T CA 0.030 62.021 62.100 -0.182 0.000 1.002 6 T CB -0.167 68.649 68.868 -0.086 0.000 0.919 6 T HN 0.159 nan 8.240 nan 0.000 0.468 7 Y N 2.029 122.324 120.300 -0.008 0.000 2.336 7 Y HA 0.427 4.977 4.550 -0.000 0.000 0.335 7 Y C 0.346 176.239 175.900 -0.012 0.000 1.046 7 Y CA -0.736 57.359 58.100 -0.009 0.000 1.198 7 Y CB 0.730 39.185 38.460 -0.009 0.000 1.182 7 Y HN 0.286 nan 8.280 nan 0.000 0.502 8 V N 4.893 124.868 119.914 0.103 0.000 2.398 8 V HA 0.312 4.432 4.120 0.000 0.000 0.286 8 V C -0.232 175.895 176.094 0.054 0.000 1.026 8 V CA -0.965 61.366 62.300 0.051 0.000 0.868 8 V CB 1.253 33.083 31.823 0.011 0.000 0.982 8 V HN 0.649 nan 8.190 nan 0.000 0.443 9 Q N 1.832 121.653 119.800 0.035 0.000 2.195 9 Q HA 0.360 4.700 4.340 0.000 0.000 0.250 9 Q C -0.489 175.511 176.000 0.001 0.000 0.988 9 Q CA -0.783 55.032 55.803 0.019 0.000 0.911 9 Q CB 1.430 30.175 28.738 0.012 0.000 1.258 9 Q HN 0.725 nan 8.270 nan 0.000 0.475 10 D N 1.283 121.680 120.400 -0.005 0.000 2.517 10 D HA 0.143 4.783 4.640 0.000 0.000 0.220 10 D C -1.158 175.128 176.300 -0.024 0.000 1.158 10 D CA -0.060 53.930 54.000 -0.017 0.000 0.992 10 D CB -0.149 40.641 40.800 -0.017 0.000 1.058 10 D HN 0.319 nan 8.370 nan 0.000 0.516 11 K N 1.372 121.755 120.400 -0.028 0.000 2.527 11 K HA 0.431 4.751 4.320 0.000 0.000 0.260 11 K C -1.124 175.448 176.600 -0.047 0.000 0.937 11 K CA -1.127 55.139 56.287 -0.035 0.000 0.826 11 K CB 1.257 33.741 32.500 -0.026 0.000 1.359 11 K HN 0.088 nan 8.250 nan 0.000 0.434 12 D N 1.217 121.582 120.400 -0.059 0.000 2.411 12 D HA 0.181 4.821 4.640 0.000 0.000 0.225 12 D C 0.045 176.303 176.300 -0.071 0.000 1.156 12 D CA -0.256 53.696 54.000 -0.080 0.000 0.874 12 D CB 0.945 41.683 40.800 -0.104 0.000 1.034 12 D HN 0.628 nan 8.370 nan 0.000 0.502 13 E N 1.436 121.597 120.200 -0.064 0.000 2.465 13 E HA 0.022 4.372 4.350 0.000 0.000 0.191 13 E C 0.508 177.072 176.600 -0.060 0.000 1.053 13 E CA -0.155 56.213 56.400 -0.052 0.000 0.869 13 E CB 0.218 29.895 29.700 -0.037 0.000 0.977 13 E HN 0.507 nan 8.360 nan 0.000 0.483 14 S N 0.687 116.337 115.700 -0.084 0.000 2.563 14 S HA -0.013 4.457 4.470 0.000 0.000 0.284 14 S C 1.178 175.734 174.600 -0.075 0.000 1.331 14 S CA 0.339 58.485 58.200 -0.090 0.000 1.047 14 S CB 1.120 64.238 63.200 -0.138 0.000 0.859 14 S HN 0.203 nan 8.310 nan 0.000 0.514 15 T N -0.229 114.289 114.554 -0.059 0.000 2.955 15 T HA 0.304 4.654 4.350 0.000 0.000 0.251 15 T C 0.483 175.156 174.700 -0.045 0.000 1.002 15 T CA -0.362 61.710 62.100 -0.046 0.000 0.970 15 T CB -0.388 68.463 68.868 -0.028 0.000 1.091 15 T HN 0.522 nan 8.240 nan 0.000 0.495 16 L N 1.632 122.827 121.223 -0.048 0.000 2.350 16 L HA 0.482 4.822 4.340 0.000 0.000 0.275 16 L C 1.638 178.457 176.870 -0.085 0.000 1.099 16 L CA -0.751 54.068 54.840 -0.034 0.000 0.808 16 L CB 1.115 43.168 42.059 -0.009 0.000 1.149 16 L HN 0.046 nan 8.230 nan 0.000 0.442 17 M N 2.693 122.244 119.600 -0.081 0.000 2.156 17 M HA 0.110 4.590 4.480 0.000 0.000 0.264 17 M C -0.344 175.676 176.300 -0.467 0.000 1.067 17 M CA 1.694 56.819 55.300 -0.292 0.000 1.131 17 M CB 0.187 32.636 32.600 -0.251 0.000 1.368 17 M HN 0.283 nan 8.290 nan 0.000 0.416 18 F N -0.686 119.344 119.950 0.133 0.000 2.540 18 F HA 0.483 5.010 4.527 0.000 0.000 0.317 18 F C -0.175 175.602 175.800 -0.039 0.000 1.104 18 F CA -1.107 56.957 58.000 0.106 0.000 0.913 18 F CB 1.759 40.913 39.000 0.258 0.000 1.170 18 F HN -0.319 nan 8.300 nan 0.000 0.450 19 S N 2.035 117.784 115.700 0.082 0.000 2.438 19 S HA 0.546 5.016 4.470 0.000 0.000 0.316 19 S C -0.662 173.816 174.600 -0.205 0.000 1.084 19 S CA -0.673 57.466 58.200 -0.102 0.000 1.107 19 S CB 1.185 64.299 63.200 -0.144 0.000 0.981 19 S HN 0.312 nan 8.310 nan 0.000 0.466 20 V N 3.686 123.403 119.914 -0.328 0.000 2.318 20 V HA 0.273 4.393 4.120 0.000 0.000 0.271 20 V C -0.076 175.890 176.094 -0.215 0.000 1.030 20 V CA -0.636 61.439 62.300 -0.376 0.000 0.844 20 V CB 0.234 31.668 31.823 -0.648 0.000 1.015 20 V HN 0.953 nan 8.190 nan 0.000 0.460 21 C N 4.073 123.238 119.300 -0.225 0.000 2.329 21 C HA 0.782 5.242 4.460 0.000 0.000 0.329 21 C C 0.637 175.792 174.990 0.275 0.000 1.275 21 C CA -0.339 58.674 59.018 -0.008 0.000 1.726 21 C CB 0.953 28.578 27.740 -0.192 0.000 2.291 21 C HN 0.866 nan 8.230 nan 0.000 0.514 22 S N 1.903 117.813 115.700 0.349 0.000 2.548 22 S HA 0.597 5.067 4.470 0.000 0.000 0.286 22 S C -1.029 173.573 174.600 0.003 0.000 1.098 22 S CA -0.547 57.807 58.200 0.257 0.000 0.930 22 S CB 1.525 64.771 63.200 0.077 0.000 1.070 22 S HN 0.582 nan 8.310 nan 0.000 0.480 23 L N 3.511 124.516 121.223 -0.363 0.000 2.268 23 L HA 0.532 4.872 4.340 0.000 0.000 0.289 23 L C -1.146 175.498 176.870 -0.377 0.000 1.064 23 L CA -0.065 54.401 54.840 -0.623 0.000 0.824 23 L CB 0.248 41.692 42.059 -1.025 0.000 1.202 23 L HN 0.465 nan 8.230 nan 0.000 0.433 24 V N 6.781 126.502 119.914 -0.321 0.000 2.409 24 V HA 0.496 4.616 4.120 0.000 0.000 0.291 24 V C 0.765 176.750 176.094 -0.182 0.000 1.020 24 V CA -0.549 61.562 62.300 -0.314 0.000 0.848 24 V CB 1.370 32.876 31.823 -0.528 0.000 0.990 24 V HN 0.853 nan 8.190 nan 0.000 0.430 25 R N 2.624 123.034 120.500 -0.150 0.000 2.310 25 R HA 0.186 4.526 4.340 0.000 0.000 0.199 25 R C -0.070 176.196 176.300 -0.056 0.000 0.891 25 R CA 0.138 56.176 56.100 -0.104 0.000 1.060 25 R CB 0.609 30.823 30.300 -0.143 0.000 1.188 25 R HN 0.708 nan 8.270 nan 0.000 0.607 26 D N 1.003 121.382 120.400 -0.035 0.000 2.471 26 D HA 0.043 4.683 4.640 0.000 0.000 0.245 26 D C 0.168 176.508 176.300 0.067 0.000 1.116 26 D CA -0.197 53.809 54.000 0.011 0.000 0.853 26 D CB 2.217 43.023 40.800 0.009 0.000 1.123 26 D HN -0.017 nan 8.370 nan 0.000 0.540 27 Q N 3.415 123.259 119.800 0.073 0.000 2.096 27 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 27 Q C 1.692 177.763 176.000 0.118 0.000 0.982 27 Q CA 2.269 58.141 55.803 0.115 0.000 0.850 27 Q CB -0.079 28.707 28.738 0.080 0.000 0.901 27 Q HN 0.606 nan 8.270 nan 0.000 0.422 28 A N 0.277 123.148 122.820 0.084 0.000 1.898 28 A HA -0.199 4.121 4.320 0.000 0.000 0.216 28 A C 1.939 179.590 177.584 0.111 0.000 1.181 28 A CA 1.690 53.772 52.037 0.075 0.000 0.620 28 A CB -0.406 18.625 19.000 0.052 0.000 0.819 28 A HN 0.383 nan 8.150 nan 0.000 0.442 29 K N -1.768 118.720 120.400 0.147 0.000 2.057 29 K HA -0.141 4.179 4.320 0.000 0.000 0.206 29 K C 2.006 178.752 176.600 0.244 0.000 1.050 29 K CA 1.575 57.995 56.287 0.220 0.000 0.935 29 K CB -0.357 32.262 32.500 0.198 0.000 0.715 29 K HN 0.541 nan 8.250 nan 0.000 0.439 30 Y N 2.696 123.028 120.300 0.054 0.000 2.242 30 Y HA -0.198 4.352 4.550 0.000 0.000 0.291 30 Y C 1.517 177.428 175.900 0.019 0.000 1.137 30 Y CA 1.304 59.423 58.100 0.032 0.000 1.181 30 Y CB -0.264 38.204 38.460 0.012 0.000 0.989 30 Y HN 0.075 nan 8.280 nan 0.000 0.527 31 D N -0.294 120.105 120.400 -0.001 0.000 2.144 31 D HA -0.174 4.466 4.640 0.000 0.000 0.199 31 D C 2.313 178.568 176.300 -0.075 0.000 0.984 31 D CA 1.290 55.220 54.000 -0.116 0.000 0.834 31 D CB -0.344 40.433 40.800 -0.039 0.000 0.955 31 D HN 0.357 nan 8.370 nan 0.000 0.465 32 R N 0.497 121.013 120.500 0.026 0.000 2.081 32 R HA -0.081 4.259 4.340 0.000 0.000 0.235 32 R C 2.405 178.769 176.300 0.107 0.000 1.131 32 R CA 0.755 56.897 56.100 0.069 0.000 0.960 32 R CB -0.466 29.901 30.300 0.112 0.000 0.856 32 R HN 0.207 nan 8.270 nan 0.000 0.436 33 L N 0.832 122.134 121.223 0.130 0.000 1.989 33 L HA -0.194 4.146 4.340 0.000 0.000 0.211 33 L C 2.171 179.093 176.870 0.087 0.000 1.071 33 L CA 1.505 56.461 54.840 0.194 0.000 0.749 33 L CB -0.255 41.923 42.059 0.200 0.000 0.890 33 L HN 0.295 nan 8.230 nan 0.000 0.431 34 L N -0.280 120.797 121.223 -0.244 0.000 2.046 34 L HA -0.219 4.121 4.340 0.000 0.000 0.208 34 L C 2.789 179.535 176.870 -0.207 0.000 1.077 34 L CA 1.446 56.005 54.840 -0.469 0.000 0.747 34 L CB -0.820 40.823 42.059 -0.693 0.000 0.896 34 L HN 0.414 nan 8.230 nan 0.000 0.432 35 E N 0.392 120.533 120.200 -0.098 0.000 2.110 35 E HA -0.221 4.129 4.350 0.000 0.000 0.193 35 E C 2.266 178.922 176.600 0.093 0.000 0.988 35 E CA 1.778 58.168 56.400 -0.016 0.000 0.804 35 E CB 0.050 29.745 29.700 -0.008 0.000 0.745 35 E HN 0.530 nan 8.360 nan 0.000 0.458 36 S N -0.604 115.205 115.700 0.182 0.000 2.387 36 S HA -0.088 4.382 4.470 0.000 0.000 0.226 36 S C 2.045 176.865 174.600 0.367 0.000 1.026 36 S CA 0.641 59.017 58.200 0.293 0.000 0.972 36 S CB -0.710 62.656 63.200 0.275 0.000 0.814 36 S HN 0.169 nan 8.310 nan 0.000 0.477 37 F N 2.413 122.452 119.950 0.148 0.000 2.146 37 F HA 0.085 4.612 4.527 0.000 0.000 0.298 37 F C 2.904 178.927 175.800 0.371 0.000 1.096 37 F CA 1.390 59.508 58.000 0.197 0.000 1.275 37 F CB -0.455 38.611 39.000 0.110 0.000 1.008 37 F HN 0.237 nan 8.300 nan 0.000 0.480 38 E N 0.818 121.247 120.200 0.380 0.000 2.077 38 E HA -0.243 4.107 4.350 0.000 0.000 0.193 38 E C 2.424 179.132 176.600 0.181 0.000 0.989 38 E CA 1.053 57.618 56.400 0.275 0.000 0.800 38 E CB -0.293 29.470 29.700 0.105 0.000 0.746 38 E HN 0.352 nan 8.360 nan 0.000 0.452 39 R N -0.804 119.752 120.500 0.094 0.000 2.105 39 R HA -0.119 4.221 4.340 0.000 0.000 0.239 39 R C 1.259 177.378 176.300 -0.301 0.000 1.135 39 R CA 1.303 57.316 56.100 -0.145 0.000 0.967 39 R CB -0.257 29.907 30.300 -0.227 0.000 0.861 39 R HN 0.065 nan 8.270 nan 0.000 0.442 40 F N -0.322 119.733 119.950 0.174 0.000 2.713 40 F HA 0.339 4.866 4.527 -0.000 0.000 0.294 40 F C 1.181 177.177 175.800 0.327 0.000 1.152 40 F CA 0.543 58.664 58.000 0.202 0.000 1.385 40 F CB 1.233 40.315 39.000 0.136 0.000 0.981 40 F HN 0.339 nan 8.300 nan 0.000 0.514 41 G N -0.648 108.363 108.800 0.352 0.000 2.184 41 G HA2 -0.273 3.687 3.960 0.000 0.000 0.206 41 G HA3 -0.273 3.687 3.960 0.000 0.000 0.206 41 G C 0.208 175.178 174.900 0.116 0.000 0.995 41 G CA -0.678 44.545 45.100 0.205 0.000 0.651 41 G HN 0.245 nan 8.290 nan 0.000 0.511 42 F N 3.576 123.695 119.950 0.281 0.000 2.573 42 F HA 0.403 4.930 4.527 -0.000 0.000 0.349 42 F C 1.566 177.545 175.800 0.299 0.000 1.213 42 F CA 0.319 58.531 58.000 0.354 0.000 1.300 42 F CB 0.192 39.569 39.000 0.629 0.000 1.661 42 F HN 0.184 nan 8.300 nan 0.000 0.616 43 T N -1.941 112.733 114.554 0.200 0.000 2.847 43 T HA 0.223 4.573 4.350 0.000 0.000 0.279 43 T C -1.809 172.981 174.700 0.150 0.000 0.984 43 T CA -1.955 60.237 62.100 0.152 0.000 0.988 43 T CB 1.355 70.245 68.868 0.036 0.000 1.040 43 T HN 0.005 nan 8.240 nan 0.000 0.528 44 P HA -0.030 nan 4.420 nan 0.000 0.225 44 P C 1.104 178.444 177.300 0.068 0.000 1.148 44 P CA 0.694 63.868 63.100 0.124 0.000 0.779 44 P CB -0.058 31.703 31.700 0.101 0.000 0.780 45 D N -0.649 119.766 120.400 0.025 0.000 2.347 45 D HA -0.094 4.546 4.640 0.000 0.000 0.215 45 D C 1.285 177.570 176.300 -0.024 0.000 0.976 45 D CA 0.927 54.924 54.000 -0.005 0.000 0.884 45 D CB -0.157 40.627 40.800 -0.027 0.000 0.915 45 D HN 0.208 nan 8.370 nan 0.000 0.526 46 K N -0.461 119.920 120.400 -0.031 0.000 2.399 46 K HA 0.417 4.737 4.320 0.000 0.000 0.196 46 K C 0.413 177.086 176.600 0.122 0.000 1.117 46 K CA 0.311 56.572 56.287 -0.043 0.000 0.965 46 K CB 1.467 33.736 32.500 -0.384 0.000 0.983 46 K HN 0.112 nan 8.250 nan 0.000 0.531 47 A N 1.853 124.763 122.820 0.149 0.000 2.572 47 A HA 0.438 4.758 4.320 0.000 0.000 0.295 47 A C -1.587 176.018 177.584 0.035 0.000 1.072 47 A CA -0.832 51.298 52.037 0.155 0.000 0.691 47 A CB 1.295 20.479 19.000 0.307 0.000 1.291 47 A HN 0.166 nan 8.150 nan 0.000 0.404 48 E N 0.310 120.441 120.200 -0.115 0.000 2.299 48 E HA 0.804 5.154 4.350 0.000 0.000 0.265 48 E C -1.725 174.655 176.600 -0.367 0.000 0.911 48 E CA -0.664 55.692 56.400 -0.074 0.000 0.789 48 E CB 1.844 31.548 29.700 0.007 0.000 1.246 48 E HN 0.372 nan 8.360 nan 0.000 0.427 49 F N 0.823 120.811 119.950 0.064 0.000 2.507 49 F HA 0.467 4.994 4.527 0.000 0.000 0.325 49 F C -0.864 174.989 175.800 0.088 0.000 1.116 49 F CA -0.866 57.166 58.000 0.053 0.000 0.930 49 F CB 1.583 40.597 39.000 0.024 0.000 1.146 49 F HN 0.267 nan 8.300 nan 0.000 0.447 50 L N 2.892 124.251 121.223 0.227 0.000 2.401 50 L HA 0.878 5.218 4.340 0.000 0.000 0.266 50 L C -0.646 176.339 176.870 0.193 0.000 0.991 50 L CA -0.763 54.183 54.840 0.178 0.000 0.818 50 L CB 2.211 44.319 42.059 0.082 0.000 1.321 50 L HN 0.688 nan 8.230 nan 0.000 0.413 51 A N 1.690 124.592 122.820 0.137 0.000 2.343 51 A HA 0.872 5.192 4.320 0.000 0.000 0.308 51 A C -0.364 177.232 177.584 0.020 0.000 1.092 51 A CA -0.524 51.512 52.037 -0.001 0.000 0.751 51 A CB 1.301 20.203 19.000 -0.164 0.000 1.203 51 A HN 0.781 nan 8.150 nan 0.000 0.452 52 A N 2.470 125.297 122.820 0.011 0.000 2.444 52 A HA 0.436 4.756 4.320 0.000 0.000 0.273 52 A C -0.093 177.531 177.584 0.066 0.000 1.136 52 A CA -0.104 51.893 52.037 -0.067 0.000 0.799 52 A CB -0.151 18.722 19.000 -0.213 0.000 1.081 52 A HN 0.708 nan 8.150 nan 0.000 0.509 53 D N 2.347 122.887 120.400 0.233 0.000 2.453 53 D HA 0.135 4.775 4.640 0.000 0.000 0.223 53 D C -0.028 176.365 176.300 0.154 0.000 1.183 53 D CA 0.086 54.172 54.000 0.144 0.000 0.933 53 D CB 0.092 40.976 40.800 0.139 0.000 1.038 53 D HN 0.389 nan 8.370 nan 0.000 0.513 54 N N 2.310 121.053 118.700 0.073 0.000 2.273 54 N HA 0.131 4.871 4.740 0.000 0.000 0.231 54 N C 1.267 176.771 175.510 -0.010 0.000 1.134 54 N CA -0.097 52.978 53.050 0.042 0.000 0.856 54 N CB 0.328 38.828 38.487 0.023 0.000 1.068 54 N HN 0.332 nan 8.380 nan 0.000 0.510 55 R N 0.310 120.808 120.500 -0.003 0.000 2.115 55 R HA 0.043 4.383 4.340 0.000 0.000 0.230 55 R C 0.683 176.978 176.300 -0.008 0.000 1.111 55 R CA 1.004 57.098 56.100 -0.010 0.000 0.976 55 R CB 0.177 30.480 30.300 0.005 0.000 0.870 55 R HN 0.328 nan 8.270 nan 0.000 0.445 56 E N -0.443 119.757 120.200 0.001 0.000 2.476 56 E HA 0.192 4.542 4.350 0.000 0.000 0.196 56 E C 0.235 176.831 176.600 -0.006 0.000 1.029 56 E CA -0.053 56.346 56.400 -0.002 0.000 0.896 56 E CB 1.346 31.048 29.700 0.004 0.000 1.012 56 E HN 0.339 nan 8.360 nan 0.000 0.475 57 G N 1.013 109.809 108.800 -0.008 0.000 2.356 57 G HA2 -0.078 3.882 3.960 0.000 0.000 0.300 57 G HA3 -0.078 3.882 3.960 0.000 0.000 0.300 57 G C -1.344 173.564 174.900 0.013 0.000 1.331 57 G CA -1.014 44.083 45.100 -0.004 0.000 0.905 57 G HN -0.044 nan 8.290 nan 0.000 0.587 58 N N 0.901 119.626 118.700 0.042 0.000 3.298 58 N HA 0.126 4.866 4.740 0.000 0.000 0.292 58 N C 1.345 176.897 175.510 0.070 0.000 1.271 58 N CA -0.039 53.087 53.050 0.126 0.000 1.184 58 N CB 1.317 39.943 38.487 0.232 0.000 1.452 58 N HN 0.700 nan 8.380 nan 0.000 0.534 59 Q N 0.208 119.992 119.800 -0.027 0.000 2.084 59 Q HA -0.038 4.302 4.340 0.000 0.000 0.202 59 Q C -0.443 175.280 176.000 -0.461 0.000 0.978 59 Q CA 1.406 57.054 55.803 -0.257 0.000 0.844 59 Q CB 0.233 28.784 28.738 -0.312 0.000 0.898 59 Q HN 0.276 nan 8.270 nan 0.000 0.426 60 F N -0.831 119.134 119.950 0.025 0.000 2.556 60 F HA 0.376 4.903 4.527 -0.000 0.000 0.327 60 F C 0.030 175.763 175.800 -0.112 0.000 1.059 60 F CA -0.981 56.972 58.000 -0.078 0.000 0.953 60 F CB 1.600 40.566 39.000 -0.056 0.000 1.227 60 F HN 0.137 nan 8.300 nan 0.000 0.478 61 H N -2.026 117.020 119.070 -0.039 0.000 2.949 61 H HA 0.612 5.168 4.556 0.000 0.000 0.310 61 H C 0.838 175.795 175.328 -0.620 0.000 1.405 61 H CA -0.823 54.839 56.048 -0.644 0.000 1.253 61 H CB 0.582 29.870 29.762 -0.789 0.000 1.932 61 H HN 0.562 nan 8.280 nan 0.000 0.602 62 G N -0.608 107.642 108.800 -0.916 0.000 2.448 62 G HA2 -0.190 3.770 3.960 0.000 0.000 0.219 62 G HA3 -0.190 3.770 3.960 0.000 0.000 0.219 62 G C 0.539 174.939 174.900 -0.832 0.000 1.127 62 G CA 0.518 44.682 45.100 -1.560 0.000 0.766 62 G HN 0.481 nan 8.290 nan 0.000 0.552 63 F N 1.113 120.949 119.950 -0.190 0.000 2.743 63 F HA 0.117 4.644 4.527 -0.000 0.000 0.297 63 F C 2.718 178.372 175.800 -0.243 0.000 1.131 63 F CA 0.892 58.831 58.000 -0.102 0.000 1.426 63 F CB 0.485 39.541 39.000 0.093 0.000 1.116 63 F HN 0.223 nan 8.300 nan 0.000 0.583 64 S N -0.371 115.168 115.700 -0.269 0.000 2.497 64 S HA -0.069 4.401 4.470 0.000 0.000 0.221 64 S C 1.821 176.371 174.600 -0.083 0.000 1.037 64 S CA -0.133 57.931 58.200 -0.227 0.000 0.920 64 S CB -0.875 62.097 63.200 -0.379 0.000 0.800 64 S HN 0.565 nan 8.310 nan 0.000 0.505 65 W N 2.654 123.719 121.300 -0.392 0.000 2.402 65 W HA 0.002 4.662 4.660 -0.000 0.000 0.286 65 W C 1.355 177.696 176.519 -0.297 0.000 1.221 65 W CA 1.174 58.282 57.345 -0.394 0.000 1.257 65 W CB -1.588 27.618 29.460 -0.423 0.000 1.120 65 W HN 0.497 nan 8.180 nan 0.000 0.551 66 H N 1.094 119.676 119.070 -0.814 0.000 2.456 66 H HA -0.062 4.494 4.556 -0.000 0.000 0.296 66 H C 1.878 176.997 175.328 -0.349 0.000 1.079 66 H CA 1.586 57.079 56.048 -0.926 0.000 1.322 66 H CB 0.038 29.092 29.762 -1.180 0.000 1.388 66 H HN 0.118 nan 8.280 nan 0.000 0.538 67 K N 0.413 120.755 120.400 -0.097 0.000 2.211 67 K HA -0.090 4.230 4.320 0.000 0.000 0.203 67 K C 2.159 178.789 176.600 0.050 0.000 1.050 67 K CA 0.775 57.067 56.287 0.009 0.000 0.945 67 K CB 0.210 32.745 32.500 0.058 0.000 0.732 67 K HN 0.285 nan 8.250 nan 0.000 0.451 68 Q N -0.522 119.307 119.800 0.048 0.000 2.250 68 Q HA 0.079 4.419 4.340 0.000 0.000 0.200 68 Q C 1.934 177.949 176.000 0.024 0.000 0.941 68 Q CA 0.763 56.613 55.803 0.078 0.000 0.872 68 Q CB 0.288 29.142 28.738 0.193 0.000 0.965 68 Q HN 0.323 nan 8.270 nan 0.000 0.480 69 M N 0.164 119.753 119.600 -0.018 0.000 2.193 69 M HA -0.041 4.439 4.480 0.000 0.000 0.265 69 M C 2.295 178.622 176.300 0.045 0.000 1.071 69 M CA 0.976 56.291 55.300 0.026 0.000 1.140 69 M CB -1.091 31.566 32.600 0.096 0.000 1.369 69 M HN 0.138 nan 8.290 nan 0.000 0.423 70 L N -0.008 121.259 121.223 0.073 0.000 2.043 70 L HA -0.207 4.133 4.340 0.000 0.000 0.212 70 L C -0.377 176.505 176.870 0.020 0.000 1.075 70 L CA 1.630 56.505 54.840 0.059 0.000 0.752 70 L CB -2.145 39.958 42.059 0.075 0.000 0.891 70 L HN 0.183 nan 8.230 nan 0.000 0.432 71 P HA -0.140 nan 4.420 nan 0.000 0.221 71 P C 1.153 178.461 177.300 0.014 0.000 1.145 71 P CA 1.279 64.391 63.100 0.020 0.000 0.795 71 P CB -0.012 31.707 31.700 0.033 0.000 0.775 72 R N -2.139 118.370 120.500 0.016 0.000 2.297 72 R HA 0.119 4.459 4.340 0.000 0.000 0.197 72 R C 0.292 176.589 176.300 -0.005 0.000 0.943 72 R CA -0.020 56.089 56.100 0.014 0.000 1.038 72 R CB -0.341 29.977 30.300 0.029 0.000 0.957 72 R HN 0.184 nan 8.270 nan 0.000 0.484 73 C N 1.114 120.399 119.300 -0.025 0.000 2.536 73 C HA 0.211 4.671 4.460 0.000 0.000 0.396 73 C C 1.304 176.265 174.990 -0.049 0.000 1.279 73 C CA -0.394 58.592 59.018 -0.053 0.000 2.148 73 C CB 0.971 28.654 27.740 -0.095 0.000 2.584 73 C HN 0.432 nan 8.230 nan 0.000 0.579 74 K N 1.187 121.557 120.400 -0.051 0.000 2.402 74 K HA 0.175 4.495 4.320 0.000 0.000 0.203 74 K C 0.981 177.537 176.600 -0.074 0.000 1.077 74 K CA -0.040 56.216 56.287 -0.052 0.000 1.051 74 K CB 0.635 33.116 32.500 -0.032 0.000 0.907 74 K HN 0.838 nan 8.250 nan 0.000 0.554 75 G N 0.893 109.642 108.800 -0.084 0.000 2.572 75 G HA2 0.029 3.989 3.960 0.000 0.000 0.261 75 G HA3 0.029 3.989 3.960 0.000 0.000 0.261 75 G C 0.381 175.172 174.900 -0.181 0.000 1.197 75 G CA -0.358 44.678 45.100 -0.108 0.000 0.870 75 G HN 0.093 nan 8.290 nan 0.000 0.548 76 R N -0.604 119.723 120.500 -0.288 0.000 2.075 76 R HA -0.029 4.311 4.340 0.000 0.000 0.232 76 R C -0.254 175.676 176.300 -0.617 0.000 1.126 76 R CA 0.963 56.760 56.100 -0.504 0.000 0.963 76 R CB -0.188 29.702 30.300 -0.685 0.000 0.858 76 R HN 0.504 nan 8.270 nan 0.000 0.435 77 Y N -0.633 119.583 120.300 -0.140 0.000 2.429 77 Y HA 0.412 4.962 4.550 0.000 0.000 0.342 77 Y C -0.536 175.365 175.900 0.001 0.000 1.004 77 Y CA -1.109 56.980 58.100 -0.018 0.000 1.075 77 Y CB 2.174 40.685 38.460 0.085 0.000 1.214 77 Y HN -0.306 nan 8.280 nan 0.000 0.455 78 V N 5.109 125.056 119.914 0.054 0.000 2.384 78 V HA 0.396 4.516 4.120 0.000 0.000 0.287 78 V C -0.116 175.735 176.094 -0.405 0.000 1.020 78 V CA -0.849 61.294 62.300 -0.262 0.000 0.850 78 V CB 1.210 32.751 31.823 -0.471 0.000 0.987 78 V HN 0.611 nan 8.190 nan 0.000 0.436 79 I N 4.941 125.224 120.570 -0.478 0.000 2.385 79 I HA 0.426 4.596 4.170 0.000 0.000 0.294 79 I C -0.897 174.729 176.117 -0.818 0.000 0.988 79 I CA -0.117 60.827 61.300 -0.593 0.000 1.265 79 I CB 1.192 38.872 38.000 -0.533 0.000 1.388 79 I HN 0.424 nan 8.210 nan 0.000 0.480 80 F N 5.967 125.681 119.950 -0.392 0.000 2.403 80 F HA 0.437 4.964 4.527 -0.000 0.000 0.355 80 F C 0.248 176.050 175.800 0.004 0.000 1.119 80 F CA -0.764 57.081 58.000 -0.258 0.000 1.007 80 F CB 1.284 39.944 39.000 -0.568 0.000 1.194 80 F HN 0.481 nan 8.300 nan 0.000 0.443 81 C N 0.741 120.251 119.300 0.350 0.000 3.044 81 C HA 0.653 5.113 4.460 0.000 0.000 0.315 81 C C -0.092 175.133 174.990 0.392 0.000 1.320 81 C CA -0.960 58.209 59.018 0.250 0.000 1.582 81 C CB 1.290 29.117 27.740 0.144 0.000 2.039 81 C HN 0.856 nan 8.230 nan 0.000 0.466 82 H N 0.416 119.580 119.070 0.157 0.000 2.603 82 H HA 0.197 4.753 4.556 -0.000 0.000 0.370 82 H C 1.098 176.456 175.328 0.050 0.000 1.225 82 H CA 0.435 56.513 56.048 0.050 0.000 1.410 82 H CB 1.188 30.964 29.762 0.024 0.000 1.495 82 H HN 0.863 nan 8.280 nan 0.000 0.602 83 E N 0.882 121.141 120.200 0.098 0.000 2.418 83 E HA -0.135 4.215 4.350 0.000 0.000 0.197 83 E C -0.161 176.479 176.600 0.067 0.000 1.026 83 E CA 0.883 57.340 56.400 0.095 0.000 0.862 83 E CB 0.034 29.733 29.700 -0.002 0.000 0.799 83 E HN 0.633 nan 8.360 nan 0.000 0.518 84 D N 1.530 121.879 120.400 -0.085 0.000 2.643 84 D HA 0.066 4.706 4.640 0.000 0.000 0.244 84 D C 0.431 176.446 176.300 -0.475 0.000 1.257 84 D CA -0.492 53.158 54.000 -0.584 0.000 0.831 84 D CB 0.357 40.632 40.800 -0.875 0.000 1.043 84 D HN 0.148 nan 8.370 nan 0.000 0.488 85 V N -1.877 118.037 119.914 -0.001 0.000 2.834 85 V HA 0.832 4.952 4.120 0.000 0.000 0.313 85 V C -0.411 175.844 176.094 0.268 0.000 1.060 85 V CA -0.941 61.434 62.300 0.125 0.000 0.989 85 V CB 1.670 33.621 31.823 0.213 0.000 1.041 85 V HN 0.293 nan 8.190 nan 0.000 0.459 86 E N 3.307 123.640 120.200 0.222 0.000 2.343 86 E HA 0.568 4.918 4.350 0.000 0.000 0.278 86 E C -1.504 175.083 176.600 -0.021 0.000 0.910 86 E CA -1.041 55.491 56.400 0.219 0.000 0.757 86 E CB 2.152 32.019 29.700 0.278 0.000 1.218 86 E HN 0.694 nan 8.360 nan 0.000 0.435 87 L N 2.665 123.786 121.223 -0.170 0.000 2.380 87 L HA 0.275 4.615 4.340 0.000 0.000 0.273 87 L C 0.855 177.428 176.870 -0.495 0.000 1.138 87 L CA -0.420 54.141 54.840 -0.466 0.000 0.832 87 L CB 1.160 42.887 42.059 -0.554 0.000 1.124 87 L HN 0.760 nan 8.230 nan 0.000 0.454 88 V N -2.380 117.073 119.914 -0.769 0.000 3.426 88 V HA 0.199 4.319 4.120 0.000 0.000 0.271 88 V C 0.283 175.933 176.094 -0.741 0.000 1.530 88 V CA 0.745 62.704 62.300 -0.569 0.000 1.021 88 V CB 0.600 32.304 31.823 -0.198 0.000 0.824 88 V HN 0.872 nan 8.190 nan 0.000 0.432 89 D N -0.773 119.085 120.400 -0.903 0.000 2.410 89 D HA 0.132 4.772 4.640 0.000 0.000 0.218 89 D C 0.754 176.837 176.300 -0.362 0.000 1.359 89 D CA -0.213 53.522 54.000 -0.441 0.000 1.348 89 D CB -0.019 40.678 40.800 -0.171 0.000 1.797 89 D HN 0.158 nan 8.370 nan 0.000 0.409 90 R N 1.170 121.441 120.500 -0.382 0.000 2.543 90 R HA 0.721 5.061 4.340 0.000 0.000 0.277 90 R C 0.567 176.792 176.300 -0.125 0.000 1.074 90 R CA 0.411 56.374 56.100 -0.228 0.000 1.076 90 R CB 1.097 31.155 30.300 -0.404 0.000 0.993 90 R HN 0.388 nan 8.270 nan 0.000 0.459 91 G N 0.265 109.224 108.800 0.264 0.000 3.166 91 G HA2 0.106 4.066 3.960 0.000 0.000 0.267 91 G HA3 0.106 4.066 3.960 0.000 0.000 0.267 91 G C 0.107 175.281 174.900 0.457 0.000 1.256 91 G CA -0.431 44.953 45.100 0.473 0.000 0.859 91 G HN 0.566 nan 8.290 nan 0.000 0.590 92 Y N 0.438 120.835 120.300 0.162 0.000 2.081 92 Y HA -0.196 4.354 4.550 -0.000 0.000 0.280 92 Y C 2.374 178.240 175.900 -0.056 0.000 1.163 92 Y CA 2.871 60.789 58.100 -0.304 0.000 1.135 92 Y CB 0.072 38.230 38.460 -0.502 0.000 0.970 92 Y HN 0.347 nan 8.280 nan 0.000 0.498 93 D N 0.065 120.523 120.400 0.097 0.000 2.144 93 D HA -0.168 4.472 4.640 0.000 0.000 0.200 93 D C 1.733 178.011 176.300 -0.037 0.000 0.978 93 D CA 1.505 55.509 54.000 0.006 0.000 0.833 93 D CB -0.351 40.526 40.800 0.129 0.000 0.961 93 D HN 0.522 nan 8.370 nan 0.000 0.470 94 D N 0.267 120.704 120.400 0.061 0.000 2.144 94 D HA -0.114 4.526 4.640 0.000 0.000 0.200 94 D C 2.195 178.490 176.300 -0.009 0.000 0.978 94 D CA 0.315 54.369 54.000 0.091 0.000 0.833 94 D CB -0.079 40.859 40.800 0.230 0.000 0.961 94 D HN 0.153 nan 8.370 nan 0.000 0.470 95 L N 0.870 121.989 121.223 -0.173 0.000 2.056 95 L HA -0.107 4.233 4.340 0.000 0.000 0.207 95 L C 2.297 178.988 176.870 -0.298 0.000 1.078 95 L CA 1.175 55.708 54.840 -0.512 0.000 0.749 95 L CB -0.479 41.052 42.059 -0.880 0.000 0.901 95 L HN -0.173 nan 8.230 nan 0.000 0.433 96 V N 0.205 119.957 119.914 -0.270 0.000 2.287 96 V HA -0.325 3.795 4.120 0.000 0.000 0.248 96 V C 2.804 178.783 176.094 -0.191 0.000 1.053 96 V CA 1.742 63.894 62.300 -0.246 0.000 1.027 96 V CB -1.408 30.204 31.823 -0.352 0.000 0.646 96 V HN 0.604 nan 8.190 nan 0.000 0.447 97 A N -0.191 122.543 122.820 -0.144 0.000 1.933 97 A HA -0.099 4.221 4.320 0.000 0.000 0.218 97 A C 2.409 179.919 177.584 -0.123 0.000 1.175 97 A CA 2.069 54.046 52.037 -0.099 0.000 0.628 97 A CB -0.722 18.246 19.000 -0.053 0.000 0.814 97 A HN 0.580 nan 8.150 nan 0.000 0.444 98 A N -0.108 122.625 122.820 -0.145 0.000 1.898 98 A HA -0.041 4.279 4.320 0.000 0.000 0.216 98 A C 2.104 179.524 177.584 -0.274 0.000 1.181 98 A CA 1.480 53.415 52.037 -0.169 0.000 0.620 98 A CB -0.557 18.359 19.000 -0.139 0.000 0.819 98 A HN 0.492 nan 8.150 nan 0.000 0.442 99 I N -0.488 119.880 120.570 -0.337 0.000 2.252 99 I HA -0.226 3.944 4.170 0.000 0.000 0.245 99 I C 2.422 178.355 176.117 -0.307 0.000 1.102 99 I CA 1.438 62.458 61.300 -0.467 0.000 1.385 99 I CB -0.393 37.243 38.000 -0.606 0.000 1.064 99 I HN 0.402 nan 8.210 nan 0.000 0.414 100 E N 0.948 121.035 120.200 -0.187 0.000 2.150 100 E HA -0.163 4.187 4.350 0.000 0.000 0.193 100 E C 2.339 178.885 176.600 -0.089 0.000 0.985 100 E CA 1.107 57.460 56.400 -0.077 0.000 0.814 100 E CB -0.132 29.541 29.700 -0.044 0.000 0.752 100 E HN 0.506 nan 8.360 nan 0.000 0.466 101 A N 1.228 123.969 122.820 -0.131 0.000 1.930 101 A HA -0.146 4.174 4.320 0.000 0.000 0.217 101 A C 2.141 179.618 177.584 -0.178 0.000 1.175 101 A CA 0.853 52.816 52.037 -0.124 0.000 0.627 101 A CB -0.406 18.525 19.000 -0.115 0.000 0.815 101 A HN 0.218 nan 8.150 nan 0.000 0.443 102 L N 0.014 121.056 121.223 -0.302 0.000 2.093 102 L HA -0.114 4.226 4.340 0.000 0.000 0.208 102 L C 2.207 178.899 176.870 -0.297 0.000 1.085 102 L CA 2.695 57.252 54.840 -0.472 0.000 0.755 102 L CB -0.649 40.905 42.059 -0.842 0.000 0.904 102 L HN 0.480 nan 8.230 nan 0.000 0.435 103 E N -0.172 119.976 120.200 -0.086 0.000 2.118 103 E HA -0.292 4.058 4.350 0.000 0.000 0.195 103 E C 2.101 178.753 176.600 0.086 0.000 0.992 103 E CA 1.548 58.079 56.400 0.218 0.000 0.804 103 E CB -0.160 29.706 29.700 0.277 0.000 0.741 103 E HN 0.594 nan 8.360 nan 0.000 0.458 104 E N -0.214 119.991 120.200 0.008 0.000 2.072 104 E HA -0.053 4.297 4.350 0.000 0.000 0.191 104 E C 1.808 178.397 176.600 -0.019 0.000 0.985 104 E CA 1.505 57.903 56.400 -0.004 0.000 0.801 104 E CB -0.496 29.192 29.700 -0.019 0.000 0.750 104 E HN 0.299 nan 8.360 nan 0.000 0.452 105 A N -0.258 122.524 122.820 -0.063 0.000 1.897 105 A HA -0.037 4.283 4.320 0.000 0.000 0.215 105 A C 0.722 178.276 177.584 -0.051 0.000 1.181 105 A CA 1.481 53.475 52.037 -0.071 0.000 0.620 105 A CB 0.041 18.966 19.000 -0.125 0.000 0.821 105 A HN 0.269 nan 8.150 nan 0.000 0.443 106 D N -2.365 117.998 120.400 -0.062 0.000 2.337 106 D HA 0.248 4.888 4.640 0.000 0.000 0.238 106 D C -2.603 173.775 176.300 0.131 0.000 1.331 106 D CA -1.401 52.605 54.000 0.009 0.000 0.967 106 D CB 1.210 41.997 40.800 -0.022 0.000 1.382 106 D HN -0.056 nan 8.370 nan 0.000 0.549 107 P HA -0.024 nan 4.420 nan 0.000 0.234 107 P C 0.737 178.049 177.300 0.020 0.000 1.167 107 P CA 0.542 63.704 63.100 0.102 0.000 0.763 107 P CB 0.282 32.005 31.700 0.039 0.000 0.835 108 K N -0.582 119.854 120.400 0.060 0.000 2.487 108 K HA 0.003 4.323 4.320 0.000 0.000 0.192 108 K C 0.975 177.617 176.600 0.071 0.000 1.027 108 K CA -0.200 56.103 56.287 0.027 0.000 1.054 108 K CB -0.152 32.374 32.500 0.042 0.000 0.824 108 K HN 0.362 nan 8.250 nan 0.000 0.510 109 W N 0.723 122.040 121.300 0.028 0.000 2.170 109 W HA 0.007 4.667 4.660 0.000 0.000 0.342 109 W C -0.135 176.420 176.519 0.059 0.000 1.294 109 W CA -0.108 57.282 57.345 0.075 0.000 1.246 109 W CB 0.284 29.737 29.460 -0.012 0.000 1.156 109 W HN -0.086 nan 8.180 nan 0.000 0.572 110 L N 2.899 124.201 121.223 0.132 0.000 2.806 110 L HA 0.201 4.541 4.340 0.000 0.000 0.242 110 L C 0.247 177.223 176.870 0.177 0.000 1.068 110 L CA 0.064 54.841 54.840 -0.106 0.000 0.923 110 L CB 0.486 42.526 42.059 -0.031 0.000 1.364 110 L HN 0.351 nan 8.230 nan 0.000 0.511 111 V N 0.243 120.422 119.914 0.441 0.000 2.789 111 V HA 0.878 4.998 4.120 0.000 0.000 0.311 111 V C -1.394 174.963 176.094 0.439 0.000 1.073 111 V CA -0.320 62.232 62.300 0.421 0.000 0.921 111 V CB 2.046 34.010 31.823 0.236 0.000 1.009 111 V HN 0.046 nan 8.190 nan 0.000 0.426 112 A N 3.824 126.832 122.820 0.314 0.000 2.435 112 A HA 1.049 5.369 4.320 0.000 0.000 0.304 112 A C -0.130 177.547 177.584 0.154 0.000 1.064 112 A CA 0.028 52.150 52.037 0.142 0.000 0.727 112 A CB 1.961 20.884 19.000 -0.129 0.000 1.284 112 A HN 1.806 nan 8.150 nan 0.000 0.415 113 G N -1.311 107.580 108.800 0.151 0.000 2.749 113 G HA2 0.593 4.553 3.960 0.000 0.000 0.300 113 G HA3 0.593 4.553 3.960 0.000 0.000 0.300 113 G C 0.243 175.238 174.900 0.158 0.000 1.352 113 G CA 0.309 45.534 45.100 0.209 0.000 0.789 113 G HN 1.731 nan 8.290 nan 0.000 0.509 114 V N -3.741 116.254 119.914 0.135 0.000 3.644 114 V HA 0.684 4.804 4.120 0.000 0.000 0.267 114 V C 0.669 176.785 176.094 0.037 0.000 1.277 114 V CA 0.916 63.243 62.300 0.045 0.000 1.096 114 V CB -0.102 31.675 31.823 -0.076 0.000 0.828 114 V HN 1.759 nan 8.190 nan 0.000 0.446 115 A N -1.029 121.816 122.820 0.041 0.000 2.513 115 A HA 0.908 5.228 4.320 0.000 0.000 0.296 115 A C -0.242 177.359 177.584 0.029 0.000 1.052 115 A CA 0.177 52.234 52.037 0.034 0.000 0.714 115 A CB 1.202 20.216 19.000 0.023 0.000 1.279 115 A HN 1.276 nan 8.150 nan 0.000 0.397 116 G N -0.257 108.561 108.800 0.030 0.000 2.494 116 G HA2 0.605 4.565 3.960 0.000 0.000 0.308 116 G HA3 0.605 4.565 3.960 0.000 0.000 0.308 116 G C -1.116 173.803 174.900 0.031 0.000 1.263 116 G CA -0.016 45.100 45.100 0.027 0.000 0.840 116 G HN 1.160 nan 8.290 nan 0.000 0.479 117 S N 1.630 117.351 115.700 0.035 0.000 2.519 117 S HA 0.660 5.130 4.470 0.000 0.000 0.309 117 S C -2.748 171.860 174.600 0.012 0.000 1.100 117 S CA -0.778 57.444 58.200 0.037 0.000 1.059 117 S CB 2.164 65.417 63.200 0.088 0.000 1.008 117 S HN 0.371 nan 8.310 nan 0.000 0.478 118 P HA -0.039 nan 4.420 nan 0.000 0.264 118 P C -0.739 176.573 177.300 0.020 0.000 1.179 118 P CA -0.129 62.967 63.100 -0.006 0.000 0.763 118 P CB 0.334 32.011 31.700 -0.037 0.000 0.806 119 W N 5.376 126.591 121.300 -0.142 0.000 2.308 119 W HA 0.116 4.776 4.660 -0.000 0.000 0.324 119 W C 0.414 176.868 176.519 -0.108 0.000 1.387 119 W CA 0.140 57.409 57.345 -0.127 0.000 1.250 119 W CB 0.012 29.390 29.460 -0.136 0.000 1.257 119 W HN 0.405 nan 8.180 nan 0.000 0.554 120 R N 3.550 123.751 120.500 -0.498 0.000 3.059 120 R HA -0.192 4.148 4.340 0.000 0.000 0.251 120 R C -2.393 173.728 176.300 -0.299 0.000 0.886 120 R CA 0.047 55.843 56.100 -0.507 0.000 0.634 120 R CB -1.849 27.947 30.300 -0.842 0.000 1.282 120 R HN 0.286 nan 8.270 nan 0.000 0.487 121 P HA -0.037 nan 4.420 nan 0.000 0.266 121 P C 0.901 177.945 177.300 -0.427 0.000 1.195 121 P CA -0.037 62.827 63.100 -0.394 0.000 0.768 121 P CB 0.585 31.854 31.700 -0.717 0.000 0.838 122 L N 1.517 122.552 121.223 -0.314 0.000 2.179 122 L HA -0.014 4.326 4.340 0.000 0.000 0.208 122 L C 1.178 177.811 176.870 -0.395 0.000 1.096 122 L CA 0.923 55.583 54.840 -0.300 0.000 0.779 122 L CB -0.298 41.672 42.059 -0.148 0.000 0.922 122 L HN 0.471 nan 8.230 nan 0.000 0.443 123 N N -0.670 117.836 118.700 -0.324 0.000 2.589 123 N HA 0.072 4.812 4.740 0.000 0.000 0.232 123 N C 0.307 175.755 175.510 -0.102 0.000 1.015 123 N CA -0.287 52.658 53.050 -0.174 0.000 0.931 123 N CB 0.422 38.868 38.487 -0.069 0.000 1.150 123 N HN 0.229 nan 8.380 nan 0.000 0.512 124 H N 0.396 119.549 119.070 0.138 0.000 2.547 124 H HA -0.012 4.544 4.556 0.000 0.000 0.266 124 H C 1.797 177.186 175.328 0.102 0.000 0.988 124 H CA 0.350 56.513 56.048 0.191 0.000 1.147 124 H CB 0.522 30.378 29.762 0.157 0.000 1.365 124 H HN 0.537 nan 8.280 nan 0.000 0.589 125 S N 0.028 115.823 115.700 0.158 0.000 2.522 125 S HA 0.017 4.487 4.470 0.000 0.000 0.227 125 S C 0.782 175.430 174.600 0.079 0.000 0.986 125 S CA 0.255 58.515 58.200 0.101 0.000 0.929 125 S CB -0.319 62.924 63.200 0.071 0.000 0.769 125 S HN 0.181 nan 8.310 nan 0.000 0.529 126 V N -2.614 117.360 119.914 0.101 0.000 3.078 126 V HA 0.633 4.753 4.120 0.000 0.000 0.311 126 V C -0.541 175.634 176.094 0.136 0.000 1.138 126 V CA -0.937 61.412 62.300 0.081 0.000 1.007 126 V CB 1.195 33.053 31.823 0.058 0.000 1.045 126 V HN 0.049 nan 8.190 nan 0.000 0.432 127 T N 3.094 117.703 114.554 0.092 0.000 2.761 127 T HA 0.619 4.969 4.350 0.000 0.000 0.296 127 T C 0.405 175.239 174.700 0.223 0.000 0.934 127 T CA 0.586 62.777 62.100 0.151 0.000 1.091 127 T CB 0.835 69.731 68.868 0.046 0.000 0.896 127 T HN 1.377 nan 8.240 nan 0.000 0.515 128 A N 4.645 127.707 122.820 0.405 0.000 2.401 128 A HA 0.483 4.803 4.320 0.000 0.000 0.259 128 A C 0.194 177.828 177.584 0.084 0.000 1.103 128 A CA -0.415 51.689 52.037 0.112 0.000 0.789 128 A CB 0.375 19.312 19.000 -0.105 0.000 1.035 128 A HN 0.825 nan 8.150 nan 0.000 0.491 129 Q N -0.107 119.713 119.800 0.034 0.000 2.389 129 Q HA 0.650 4.990 4.340 0.000 0.000 0.277 129 Q C -1.137 174.872 176.000 0.015 0.000 1.082 129 Q CA -0.756 55.062 55.803 0.025 0.000 0.810 129 Q CB 2.639 31.383 28.738 0.011 0.000 1.374 129 Q HN 0.961 nan 8.270 nan 0.000 0.422 130 A N 2.451 125.284 122.820 0.021 0.000 2.446 130 A HA 0.755 5.075 4.320 0.000 0.000 0.282 130 A C -1.305 176.304 177.584 0.041 0.000 1.102 130 A CA -0.417 51.635 52.037 0.025 0.000 0.737 130 A CB 0.519 19.531 19.000 0.019 0.000 1.212 130 A HN 0.552 nan 8.150 nan 0.000 0.434 131 L N -0.819 120.437 121.223 0.056 0.000 2.775 131 L HA 0.700 5.040 4.340 0.000 0.000 0.263 131 L C -0.793 176.167 176.870 0.149 0.000 1.017 131 L CA -0.565 54.326 54.840 0.085 0.000 0.891 131 L CB 1.560 43.662 42.059 0.072 0.000 1.482 131 L HN 0.733 nan 8.230 nan 0.000 0.410 132 H N 1.063 120.149 119.070 0.027 0.000 3.096 132 H HA 0.824 5.380 4.556 0.000 0.000 0.335 132 H C -1.954 173.414 175.328 0.066 0.000 0.990 132 H CA -0.556 55.522 56.048 0.050 0.000 1.393 132 H CB 1.817 31.601 29.762 0.037 0.000 1.742 132 H HN 0.874 nan 8.280 nan 0.000 0.501 133 I N 2.657 123.318 120.570 0.153 0.000 3.099 133 I HA 0.215 4.385 4.170 0.000 0.000 0.308 133 I C -1.221 174.965 176.117 0.116 0.000 1.405 133 I CA -0.419 60.865 61.300 -0.027 0.000 0.953 133 I CB 2.451 40.458 38.000 0.012 0.000 1.324 133 I HN 0.470 nan 8.210 nan 0.000 0.495 134 S N 3.079 118.783 115.700 0.006 0.000 2.449 134 S HA 0.656 5.126 4.470 0.000 0.000 0.310 134 S C -1.329 173.404 174.600 0.222 0.000 1.096 134 S CA -0.606 57.683 58.200 0.148 0.000 1.095 134 S CB 1.091 64.350 63.200 0.099 0.000 1.007 134 S HN 0.638 nan 8.310 nan 0.000 0.474 135 D N 0.300 120.820 120.400 0.199 0.000 2.921 135 D HA 0.129 4.769 4.640 0.000 0.000 0.329 135 D C 1.079 177.401 176.300 0.037 0.000 1.293 135 D CA -0.559 53.533 54.000 0.153 0.000 0.964 135 D CB -0.147 40.757 40.800 0.173 0.000 1.435 135 D HN 0.278 nan 8.370 nan 0.000 0.548 136 V N -1.863 117.947 119.914 -0.173 0.000 2.913 136 V HA 0.048 4.168 4.120 0.000 0.000 0.260 136 V C 1.404 177.257 176.094 -0.401 0.000 1.098 136 V CA 1.144 63.242 62.300 -0.337 0.000 1.121 136 V CB -1.221 30.291 31.823 -0.519 0.000 0.714 136 V HN 0.408 nan 8.190 nan 0.000 0.487 137 F N 2.105 122.073 119.950 0.030 0.000 2.797 137 F HA 0.668 5.195 4.527 -0.000 0.000 0.302 137 F C 1.331 177.150 175.800 0.032 0.000 1.130 137 F CA 0.373 58.390 58.000 0.028 0.000 1.387 137 F CB -0.025 38.992 39.000 0.029 0.000 1.107 137 F HN 0.507 nan 8.300 nan 0.000 0.577 138 G N -0.223 108.670 108.800 0.155 0.000 2.352 138 G HA2 0.032 3.992 3.960 0.000 0.000 0.303 138 G HA3 0.032 3.992 3.960 0.000 0.000 0.303 138 G C -1.595 173.362 174.900 0.096 0.000 1.593 138 G CA -1.237 43.928 45.100 0.108 0.000 0.963 138 G HN -0.152 nan 8.290 nan 0.000 0.685 139 N N 0.933 119.665 118.700 0.053 0.000 2.529 139 N HA 0.429 5.169 4.740 0.000 0.000 0.278 139 N C -0.213 175.336 175.510 0.066 0.000 1.146 139 N CA 0.106 53.182 53.050 0.043 0.000 0.980 139 N CB 1.074 39.549 38.487 -0.021 0.000 1.124 139 N HN 0.607 nan 8.380 nan 0.000 0.458 140 D N 0.038 120.506 120.400 0.113 0.000 2.697 140 D HA -0.191 4.449 4.640 0.000 0.000 0.238 140 D C -0.047 176.328 176.300 0.125 0.000 1.152 140 D CA 0.795 54.833 54.000 0.064 0.000 0.666 140 D CB -0.671 40.095 40.800 -0.056 0.000 1.037 140 D HN 0.638 nan 8.370 nan 0.000 0.423 141 R N -0.800 119.815 120.500 0.191 0.000 2.787 141 R HA 0.815 5.155 4.340 0.000 0.000 0.271 141 R C -0.164 176.250 176.300 0.190 0.000 0.993 141 R CA -0.922 55.267 56.100 0.148 0.000 0.993 141 R CB 2.127 32.505 30.300 0.129 0.000 1.155 141 R HN -0.027 nan 8.270 nan 0.000 0.486 142 R N 0.569 121.120 120.500 0.086 0.000 2.771 142 R HA 0.523 4.863 4.340 0.000 0.000 0.274 142 R C -0.886 175.432 176.300 0.030 0.000 0.987 142 R CA -1.202 54.927 56.100 0.048 0.000 0.908 142 R CB 2.096 32.361 30.300 -0.059 0.000 1.213 142 R HN 0.495 nan 8.270 nan 0.000 0.468 143 R N 0.625 121.142 120.500 0.028 0.000 2.686 143 R HA 0.530 4.870 4.340 0.000 0.000 0.283 143 R C 0.149 176.452 176.300 0.005 0.000 0.978 143 R CA -0.245 55.861 56.100 0.010 0.000 0.897 143 R CB 1.801 32.106 30.300 0.009 0.000 1.192 143 R HN 0.889 nan 8.270 nan 0.000 0.457 144 G N 2.539 111.337 108.800 -0.004 0.000 2.601 144 G HA2 -0.336 3.624 3.960 0.000 0.000 0.261 144 G HA3 -0.336 3.624 3.960 0.000 0.000 0.261 144 G C -0.812 174.082 174.900 -0.010 0.000 1.289 144 G CA 0.066 45.162 45.100 -0.005 0.000 0.920 144 G HN 0.783 nan 8.290 nan 0.000 0.571 145 N N -0.589 118.108 118.700 -0.004 0.000 2.410 145 N HA 0.543 5.283 4.740 0.000 0.000 0.287 145 N C -0.427 175.091 175.510 0.012 0.000 1.044 145 N CA -0.113 52.933 53.050 -0.006 0.000 0.881 145 N CB 1.675 40.157 38.487 -0.009 0.000 1.405 145 N HN 1.534 nan 8.380 nan 0.000 0.490 146 V N -0.673 119.250 119.914 0.017 0.000 2.630 146 V HA 0.761 4.881 4.120 0.000 0.000 0.305 146 V C -2.202 173.912 176.094 0.033 0.000 1.046 146 V CA -1.759 60.566 62.300 0.042 0.000 0.934 146 V CB 1.320 33.182 31.823 0.065 0.000 1.003 146 V HN 0.583 nan 8.190 nan 0.000 0.451 147 P HA 0.501 nan 4.420 nan 0.000 0.278 147 P C -0.576 176.801 177.300 0.129 0.000 1.238 147 P CA -0.090 63.060 63.100 0.082 0.000 0.794 147 P CB 1.117 32.841 31.700 0.040 0.000 0.955 148 C N 0.415 119.822 119.300 0.178 0.000 3.307 148 C HA 0.576 5.036 4.460 0.000 0.000 0.333 148 C C -0.150 174.754 174.990 -0.144 0.000 1.291 148 C CA -1.182 57.893 59.018 0.095 0.000 1.273 148 C CB 1.311 29.067 27.740 0.027 0.000 1.580 148 C HN 0.743 nan 8.230 nan 0.000 0.481 149 R N 1.230 121.442 120.500 -0.479 0.000 2.537 149 R HA 0.584 4.924 4.340 0.000 0.000 0.280 149 R C 0.005 176.109 176.300 -0.326 0.000 1.058 149 R CA 0.244 55.798 56.100 -0.910 0.000 1.057 149 R CB 0.720 30.540 30.300 -0.800 0.000 0.973 149 R HN 1.255 nan 8.270 nan 0.000 0.438 150 V N 0.797 120.561 119.914 -0.249 0.000 3.074 150 V HA 0.393 4.513 4.120 0.000 0.000 0.314 150 V C 0.396 176.546 176.094 0.093 0.000 1.117 150 V CA -0.551 61.736 62.300 -0.022 0.000 1.014 150 V CB 1.961 33.775 31.823 -0.016 0.000 1.057 150 V HN 1.005 nan 8.190 nan 0.000 0.438 151 E N 1.065 121.342 120.200 0.128 0.000 2.476 151 E HA 0.317 4.667 4.350 0.000 0.000 0.199 151 E C 0.512 177.121 176.600 0.014 0.000 1.021 151 E CA 0.527 56.995 56.400 0.114 0.000 0.907 151 E CB 0.613 30.329 29.700 0.028 0.000 0.974 151 E HN 0.985 nan 8.360 nan 0.000 0.489 152 S N 0.125 115.839 115.700 0.022 0.000 2.570 152 S HA 0.648 5.118 4.470 0.000 0.000 0.270 152 S C -1.015 173.597 174.600 0.020 0.000 1.149 152 S CA -1.026 57.182 58.200 0.013 0.000 0.837 152 S CB 1.660 64.875 63.200 0.024 0.000 1.124 152 S HN 0.140 nan 8.310 nan 0.000 0.465 153 L N 1.355 122.583 121.223 0.008 0.000 2.401 153 L HA 0.536 4.876 4.340 0.000 0.000 0.266 153 L C -0.651 176.195 176.870 -0.041 0.000 0.991 153 L CA -0.850 53.993 54.840 0.005 0.000 0.818 153 L CB 1.967 44.046 42.059 0.033 0.000 1.321 153 L HN 0.804 nan 8.230 nan 0.000 0.413 154 D N 1.305 121.676 120.400 -0.048 0.000 2.455 154 D HA -0.038 4.602 4.640 0.000 0.000 0.241 154 D C 0.489 176.683 176.300 -0.177 0.000 1.138 154 D CA 0.234 54.170 54.000 -0.106 0.000 0.877 154 D CB 1.486 42.236 40.800 -0.084 0.000 1.187 154 D HN 0.549 nan 8.370 nan 0.000 0.451 155 E N 1.300 121.319 120.200 -0.301 0.000 2.418 155 E HA -0.094 4.256 4.350 0.000 0.000 0.197 155 E C 1.928 178.165 176.600 -0.605 0.000 1.026 155 E CA 0.386 56.535 56.400 -0.418 0.000 0.862 155 E CB -0.305 29.005 29.700 -0.651 0.000 0.799 155 E HN 0.617 nan 8.360 nan 0.000 0.518 156 C N -0.469 118.462 119.300 -0.614 0.000 2.432 156 C HA 0.071 4.531 4.460 0.000 0.000 0.280 156 C C 0.734 175.599 174.990 -0.207 0.000 1.353 156 C CA -0.509 58.071 59.018 -0.730 0.000 1.766 156 C CB -0.897 26.286 27.740 -0.929 0.000 1.924 156 C HN 0.247 nan 8.230 nan 0.000 0.509 157 F N 0.549 120.370 119.950 -0.215 0.000 2.749 157 F HA 0.691 5.218 4.527 0.000 0.000 0.339 157 F C -1.270 174.537 175.800 0.011 0.000 1.211 157 F CA -0.891 57.088 58.000 -0.035 0.000 1.099 157 F CB 0.707 39.704 39.000 -0.004 0.000 1.359 157 F HN 0.018 nan 8.300 nan 0.000 0.549 158 L N 6.390 127.540 121.223 -0.122 0.000 2.371 158 L HA 0.732 5.072 4.340 0.000 0.000 0.262 158 L C -1.552 175.235 176.870 -0.139 0.000 1.006 158 L CA -1.150 53.693 54.840 0.006 0.000 0.818 158 L CB 2.573 44.703 42.059 0.119 0.000 1.354 158 L HN 0.677 nan 8.230 nan 0.000 0.415 159 L N 3.102 124.336 121.223 0.018 0.000 2.445 159 L HA 0.729 5.069 4.340 0.000 0.000 0.262 159 L C -1.131 175.875 176.870 0.227 0.000 0.974 159 L CA -0.335 54.526 54.840 0.036 0.000 0.822 159 L CB 2.118 44.204 42.059 0.045 0.000 1.339 159 L HN 0.774 nan 8.230 nan 0.000 0.409 160 M N 1.856 121.587 119.600 0.218 0.000 2.618 160 M HA 0.609 5.089 4.480 0.000 0.000 0.281 160 M C -1.386 175.065 176.300 0.251 0.000 1.267 160 M CA -0.970 54.482 55.300 0.254 0.000 0.845 160 M CB 2.201 34.887 32.600 0.145 0.000 1.732 160 M HN 0.441 nan 8.290 nan 0.000 0.461 161 R N 1.068 121.651 120.500 0.138 0.000 2.491 161 R HA 0.225 4.565 4.340 0.000 0.000 0.283 161 R C 0.965 177.232 176.300 -0.055 0.000 1.072 161 R CA -0.227 55.892 56.100 0.031 0.000 1.048 161 R CB 0.835 31.061 30.300 -0.123 0.000 0.983 161 R HN 0.736 nan 8.270 nan 0.000 0.450 162 R N 2.697 123.134 120.500 -0.104 0.000 2.105 162 R HA -0.134 4.206 4.340 0.000 0.000 0.239 162 R C 1.238 177.487 176.300 -0.085 0.000 1.135 162 R CA 1.507 57.551 56.100 -0.093 0.000 0.967 162 R CB -0.004 30.223 30.300 -0.122 0.000 0.861 162 R HN 0.593 nan 8.270 nan 0.000 0.442 163 L N -0.004 121.150 121.223 -0.114 0.000 2.591 163 L HA 0.084 4.424 4.340 0.000 0.000 0.228 163 L C 0.311 177.124 176.870 -0.095 0.000 1.133 163 L CA 0.616 55.397 54.840 -0.098 0.000 0.880 163 L CB 0.255 42.247 42.059 -0.111 0.000 1.033 163 L HN 0.003 nan 8.230 nan 0.000 0.450 164 K N 0.979 121.314 120.400 -0.109 0.000 3.029 164 K HA 0.287 4.607 4.320 0.000 0.000 0.169 164 K C -2.487 174.062 176.600 -0.086 0.000 1.090 164 K CA -1.347 54.870 56.287 -0.116 0.000 0.883 164 K CB 1.267 33.653 32.500 -0.190 0.000 1.080 164 K HN -0.098 nan 8.250 nan 0.000 0.613 165 P HA 0.234 nan 4.420 nan 0.000 0.277 165 P C -0.308 177.002 177.300 0.017 0.000 1.271 165 P CA -0.445 62.657 63.100 0.004 0.000 0.795 165 P CB 1.244 32.956 31.700 0.021 0.000 1.101 166 V N 0.463 120.407 119.914 0.049 0.000 2.789 166 V HA 0.384 4.504 4.120 0.000 0.000 0.311 166 V C 0.179 176.313 176.094 0.067 0.000 1.073 166 V CA -0.779 61.560 62.300 0.064 0.000 0.921 166 V CB 1.908 33.779 31.823 0.079 0.000 1.009 166 V HN 0.343 nan 8.190 nan 0.000 0.426 167 L N 2.746 124.002 121.223 0.055 0.000 2.325 167 L HA 0.537 4.877 4.340 0.000 0.000 0.278 167 L C 0.075 176.941 176.870 -0.006 0.000 1.023 167 L CA -0.509 54.332 54.840 0.001 0.000 0.811 167 L CB 1.610 43.667 42.059 -0.002 0.000 1.249 167 L HN 0.620 nan 8.230 nan 0.000 0.431 168 N N 0.215 118.855 118.700 -0.100 0.000 2.503 168 N HA 0.140 4.880 4.740 0.000 0.000 0.267 168 N C -0.362 175.106 175.510 -0.071 0.000 1.214 168 N CA -0.156 52.883 53.050 -0.019 0.000 0.959 168 N CB 0.751 39.188 38.487 -0.083 0.000 1.142 168 N HN 0.551 nan 8.380 nan 0.000 0.455 169 S N 0.728 116.511 115.700 0.138 0.000 2.559 169 S HA -0.055 4.415 4.470 0.000 0.000 0.282 169 S C 0.431 174.976 174.600 -0.092 0.000 1.336 169 S CA 0.107 58.352 58.200 0.074 0.000 1.037 169 S CB 0.146 63.456 63.200 0.183 0.000 0.853 169 S HN 0.459 nan 8.310 nan 0.000 0.523 170 Y N 0.413 120.771 120.300 0.096 0.000 2.510 170 Y HA 0.054 4.604 4.550 0.000 0.000 0.273 170 Y C 1.735 177.640 175.900 0.008 0.000 1.119 170 Y CA 0.153 58.292 58.100 0.065 0.000 1.286 170 Y CB 0.094 38.585 38.460 0.051 0.000 1.061 170 Y HN 0.623 nan 8.280 nan 0.000 0.542 171 D N -0.884 119.568 120.400 0.087 0.000 2.427 171 D HA 0.128 4.768 4.640 0.000 0.000 0.224 171 D C 0.085 176.296 176.300 -0.148 0.000 1.157 171 D CA 0.314 54.312 54.000 -0.004 0.000 0.828 171 D CB -0.215 40.594 40.800 0.015 0.000 0.974 171 D HN 0.191 nan 8.370 nan 0.000 0.498 172 M N 0.326 119.739 119.600 -0.312 0.000 2.518 172 M HA 0.352 4.832 4.480 0.000 0.000 0.300 172 M C -1.523 174.360 176.300 -0.695 0.000 1.175 172 M CA -0.770 54.155 55.300 -0.624 0.000 0.890 172 M CB 2.703 34.663 32.600 -1.067 0.000 1.710 172 M HN -0.178 nan 8.290 nan 0.000 0.453 173 Q N 0.952 120.400 119.800 -0.586 0.000 2.345 173 Q HA 0.938 5.278 4.340 0.000 0.000 0.275 173 Q C -0.605 175.171 176.000 -0.374 0.000 1.063 173 Q CA -0.516 54.880 55.803 -0.679 0.000 0.819 173 Q CB 2.301 30.570 28.738 -0.782 0.000 1.356 173 Q HN 0.954 nan 8.270 nan 0.000 0.418 174 G N 0.444 109.035 108.800 -0.349 0.000 2.278 174 G HA2 0.117 4.077 3.960 0.000 0.000 0.265 174 G HA3 0.117 4.077 3.960 0.000 0.000 0.265 174 G C -1.259 173.465 174.900 -0.294 0.000 1.329 174 G CA -0.527 44.456 45.100 -0.196 0.000 1.017 174 G HN 0.502 nan 8.290 nan 0.000 0.472 175 F N 1.960 122.033 119.950 0.205 0.000 2.850 175 F HA 0.482 5.009 4.527 0.000 0.000 0.329 175 F C 0.557 176.274 175.800 -0.138 0.000 1.182 175 F CA -0.324 57.693 58.000 0.028 0.000 1.270 175 F CB 0.611 39.525 39.000 -0.143 0.000 0.979 175 F HN 0.330 nan 8.300 nan 0.000 0.506 176 H N -1.865 117.574 119.070 0.616 0.000 2.996 176 H HA 0.245 4.801 4.556 0.000 0.000 0.368 176 H C -0.323 175.296 175.328 0.485 0.000 1.185 176 H CA -1.184 55.114 56.048 0.417 0.000 1.160 176 H CB 1.375 31.406 29.762 0.447 0.000 1.820 176 H HN 0.123 nan 8.280 nan 0.000 0.547 177 Y N -1.212 119.262 120.300 0.290 0.000 4.929 177 Y HA -0.365 4.185 4.550 -0.000 0.000 0.253 177 Y C 1.433 177.394 175.900 0.101 0.000 0.946 177 Y CA 1.170 59.402 58.100 0.220 0.000 1.905 177 Y CB -2.818 35.841 38.460 0.331 0.000 1.400 177 Y HN 0.722 nan 8.280 nan 0.000 0.531 178 Y N -2.766 117.414 120.300 -0.201 0.000 2.509 178 Y HA 0.316 4.866 4.550 0.000 0.000 0.293 178 Y C 1.988 177.782 175.900 -0.176 0.000 1.133 178 Y CA 0.710 58.448 58.100 -0.604 0.000 1.283 178 Y CB -0.837 36.917 38.460 -1.177 0.000 1.001 178 Y HN 0.053 nan 8.280 nan 0.000 0.555 179 G N 0.898 109.523 108.800 -0.292 0.000 2.394 179 G HA2 -0.132 3.828 3.960 0.000 0.000 0.214 179 G HA3 -0.132 3.828 3.960 0.000 0.000 0.214 179 G C 1.835 176.723 174.900 -0.019 0.000 1.176 179 G CA 0.892 45.912 45.100 -0.134 0.000 0.786 179 G HN 0.555 nan 8.290 nan 0.000 0.533 180 A N 1.098 123.930 122.820 0.021 0.000 1.908 180 A HA -0.107 4.213 4.320 0.000 0.000 0.218 180 A C 2.027 179.612 177.584 0.002 0.000 1.181 180 A CA 2.299 54.355 52.037 0.031 0.000 0.627 180 A CB -0.712 18.360 19.000 0.121 0.000 0.818 180 A HN 0.416 nan 8.150 nan 0.000 0.445 181 D N -0.762 119.717 120.400 0.131 0.000 2.123 181 D HA -0.174 4.466 4.640 0.000 0.000 0.196 181 D C 1.743 178.135 176.300 0.154 0.000 0.992 181 D CA 1.433 55.567 54.000 0.225 0.000 0.833 181 D CB -0.180 40.941 40.800 0.536 0.000 0.954 181 D HN 0.259 nan 8.370 nan 0.000 0.455 182 L N -0.108 121.180 121.223 0.109 0.000 2.046 182 L HA -0.113 4.227 4.340 0.000 0.000 0.208 182 L C 2.209 179.121 176.870 0.069 0.000 1.077 182 L CA 1.450 56.347 54.840 0.095 0.000 0.747 182 L CB -0.431 41.685 42.059 0.094 0.000 0.896 182 L HN 0.287 nan 8.230 nan 0.000 0.432 183 C N -1.065 118.253 119.300 0.031 0.000 2.440 183 C HA -0.088 4.372 4.460 0.000 0.000 0.278 183 C C 2.673 177.630 174.990 -0.055 0.000 1.295 183 C CA 0.499 59.522 59.018 0.008 0.000 1.738 183 C CB -0.993 26.746 27.740 -0.002 0.000 1.987 183 C HN 0.527 nan 8.230 nan 0.000 0.492 184 L N 0.275 121.405 121.223 -0.155 0.000 2.056 184 L HA -0.168 4.172 4.340 0.000 0.000 0.207 184 L C 2.871 179.603 176.870 -0.230 0.000 1.078 184 L CA 1.249 55.894 54.840 -0.326 0.000 0.749 184 L CB -0.667 41.001 42.059 -0.653 0.000 0.901 184 L HN 0.324 nan 8.230 nan 0.000 0.433 185 Q N -0.175 119.643 119.800 0.031 0.000 2.124 185 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 185 Q C 2.437 178.527 176.000 0.149 0.000 0.977 185 Q CA 1.630 57.557 55.803 0.206 0.000 0.850 185 Q CB -0.416 28.470 28.738 0.247 0.000 0.901 185 Q HN 0.538 nan 8.270 nan 0.000 0.429 186 A N 1.093 123.964 122.820 0.085 0.000 1.908 186 A HA -0.249 4.071 4.320 0.000 0.000 0.218 186 A C 2.050 179.684 177.584 0.083 0.000 1.181 186 A CA 1.797 53.883 52.037 0.081 0.000 0.627 186 A CB -0.516 18.528 19.000 0.074 0.000 0.818 186 A HN 0.463 nan 8.150 nan 0.000 0.445 187 E N -1.207 119.023 120.200 0.049 0.000 2.077 187 E HA -0.172 4.178 4.350 0.000 0.000 0.193 187 E C 1.597 178.307 176.600 0.182 0.000 0.989 187 E CA 1.239 57.691 56.400 0.088 0.000 0.800 187 E CB -0.237 29.515 29.700 0.087 0.000 0.746 187 E HN 0.537 nan 8.360 nan 0.000 0.452 188 F N 0.673 120.717 119.950 0.155 0.000 2.202 188 F HA -0.119 4.409 4.527 0.000 0.000 0.301 188 F C 1.937 177.759 175.800 0.036 0.000 1.082 188 F CA 0.868 58.913 58.000 0.074 0.000 1.313 188 F CB -0.378 38.641 39.000 0.032 0.000 1.024 188 F HN 0.091 nan 8.300 nan 0.000 0.495 189 L N -0.966 120.396 121.223 0.233 0.000 2.599 189 L HA 0.172 4.512 4.340 0.000 0.000 0.230 189 L C 1.714 178.636 176.870 0.088 0.000 1.141 189 L CA 0.732 55.648 54.840 0.126 0.000 0.877 189 L CB -0.765 41.352 42.059 0.096 0.000 1.009 189 L HN 0.376 nan 8.230 nan 0.000 0.447 190 G N -0.451 108.413 108.800 0.106 0.000 2.141 190 G HA2 -0.185 3.775 3.960 0.000 0.000 0.231 190 G HA3 -0.185 3.775 3.960 0.000 0.000 0.231 190 G C 0.329 175.257 174.900 0.047 0.000 0.984 190 G CA -0.166 44.978 45.100 0.074 0.000 0.660 190 G HN 0.532 nan 8.290 nan 0.000 0.525 191 G N -1.149 107.678 108.800 0.046 0.000 3.175 191 G HA2 0.820 4.780 3.960 0.000 0.000 0.255 191 G HA3 0.820 4.780 3.960 0.000 0.000 0.255 191 G C -0.412 174.507 174.900 0.031 0.000 1.352 191 G CA -0.915 44.202 45.100 0.027 0.000 1.037 191 G HN 0.449 nan 8.290 nan 0.000 0.556 192 R N -1.508 119.032 120.500 0.067 0.000 2.867 192 R HA 0.717 5.057 4.340 0.000 0.000 0.268 192 R C -0.982 175.417 176.300 0.165 0.000 1.014 192 R CA -0.738 55.391 56.100 0.048 0.000 0.946 192 R CB 2.375 32.716 30.300 0.067 0.000 1.208 192 R HN 0.705 nan 8.270 nan 0.000 0.477 193 A N 1.341 124.198 122.820 0.062 0.000 2.365 193 A HA 0.734 5.054 4.320 0.000 0.000 0.318 193 A C -1.657 175.931 177.584 0.007 0.000 1.091 193 A CA -0.464 51.653 52.037 0.135 0.000 0.763 193 A CB 0.947 19.989 19.000 0.072 0.000 1.248 193 A HN 0.646 nan 8.150 nan 0.000 0.442 194 Y N 0.112 120.446 120.300 0.057 0.000 2.477 194 Y HA 0.571 5.121 4.550 -0.000 0.000 0.347 194 Y C 0.451 176.351 175.900 0.000 0.000 0.981 194 Y CA -0.408 57.692 58.100 -0.000 0.000 1.033 194 Y CB 2.427 40.847 38.460 -0.066 0.000 1.245 194 Y HN 0.882 nan 8.280 nan 0.000 0.455 195 A N 4.565 127.458 122.820 0.122 0.000 2.276 195 A HA 0.666 4.986 4.320 0.000 0.000 0.300 195 A C -0.294 177.353 177.584 0.105 0.000 1.235 195 A CA -0.462 51.633 52.037 0.098 0.000 0.867 195 A CB -0.435 18.605 19.000 0.065 0.000 1.137 195 A HN 0.721 nan 8.150 nan 0.000 0.527 196 I N -0.929 119.681 120.570 0.067 0.000 3.062 196 I HA 0.552 4.722 4.170 0.000 0.000 0.316 196 I C -0.413 175.746 176.117 0.070 0.000 1.041 196 I CA -0.940 60.377 61.300 0.029 0.000 1.069 196 I CB 1.372 39.337 38.000 -0.058 0.000 1.300 196 I HN 0.396 nan 8.210 nan 0.000 0.518 197 D N 2.677 123.123 120.400 0.076 0.000 2.456 197 D HA 0.298 4.938 4.640 0.000 0.000 0.219 197 D C -1.667 174.736 176.300 0.171 0.000 1.126 197 D CA 0.030 54.114 54.000 0.139 0.000 0.890 197 D CB 0.435 41.310 40.800 0.125 0.000 1.025 197 D HN 0.493 nan 8.370 nan 0.000 0.511 198 F N 5.293 125.198 119.950 -0.074 0.000 3.094 198 F HA 0.147 4.674 4.527 0.000 0.000 0.385 198 F C -1.046 174.582 175.800 -0.286 0.000 1.231 198 F CA -0.802 57.090 58.000 -0.181 0.000 1.207 198 F CB 0.485 39.335 39.000 -0.249 0.000 1.703 198 F HN 0.318 nan 8.300 nan 0.000 0.610 199 H N 6.658 125.279 119.070 -0.749 0.000 2.848 199 H HA 0.522 5.078 4.556 0.000 0.000 0.317 199 H C -1.159 173.638 175.328 -0.885 0.000 1.046 199 H CA 0.472 56.019 56.048 -0.836 0.000 1.470 199 H CB 0.981 30.198 29.762 -0.907 0.000 1.483 199 H HN 0.686 nan 8.280 nan 0.000 0.548 200 L N 2.682 123.150 121.223 -1.259 0.000 2.389 200 L HA 0.421 4.761 4.340 0.000 0.000 0.249 200 L C -0.753 175.711 176.870 -0.678 0.000 1.083 200 L CA -1.186 53.093 54.840 -0.936 0.000 0.876 200 L CB 1.411 43.044 42.059 -0.710 0.000 1.489 200 L HN 0.649 nan 8.230 nan 0.000 0.412 201 H N 0.144 118.973 119.070 -0.403 0.000 2.504 201 H HA 0.356 4.912 4.556 0.000 0.000 0.322 201 H C -1.404 173.961 175.328 0.060 0.000 1.055 201 H CA -0.516 55.446 56.048 -0.144 0.000 1.231 201 H CB 0.734 30.470 29.762 -0.043 0.000 1.417 201 H HN 0.844 nan 8.280 nan 0.000 0.472 202 H N 6.188 125.200 119.070 -0.097 0.000 2.587 202 H HA 0.021 4.577 4.556 0.000 0.000 0.325 202 H C -0.787 174.401 175.328 -0.234 0.000 1.012 202 H CA -0.736 55.196 56.048 -0.192 0.000 1.213 202 H CB 0.689 30.399 29.762 -0.087 0.000 1.431 202 H HN 0.814 nan 8.280 nan 0.000 0.492 203 Y N 2.566 122.545 120.300 -0.535 0.000 2.507 203 Y HA 0.433 4.983 4.550 0.000 0.000 0.254 203 Y C 0.738 176.378 175.900 -0.433 0.000 1.171 203 Y CA -0.469 57.331 58.100 -0.499 0.000 1.238 203 Y CB 0.127 38.300 38.460 -0.478 0.000 1.148 203 Y HN 0.448 nan 8.280 nan 0.000 0.525 204 G N 1.747 110.067 108.800 -0.800 0.000 2.547 204 G HA2 0.616 4.576 3.960 0.000 0.000 0.291 204 G HA3 0.616 4.576 3.960 0.000 0.000 0.291 204 G C -0.714 173.905 174.900 -0.467 0.000 1.211 204 G CA -1.018 43.801 45.100 -0.469 0.000 0.950 204 G HN 0.513 nan 8.290 nan 0.000 0.504 205 R N -1.631 118.751 120.500 -0.197 0.000 2.734 205 R HA 0.705 5.045 4.340 0.000 0.000 0.271 205 R C -0.511 175.777 176.300 -0.019 0.000 1.021 205 R CA -0.762 55.271 56.100 -0.111 0.000 0.893 205 R CB 1.024 31.223 30.300 -0.169 0.000 1.244 205 R HN 0.775 nan 8.270 nan 0.000 0.464 206 A N 1.838 124.673 122.820 0.024 0.000 2.445 206 A HA 0.433 4.753 4.320 0.000 0.000 0.242 206 A C -0.133 177.428 177.584 -0.039 0.000 1.075 206 A CA -0.377 51.659 52.037 -0.002 0.000 0.777 206 A CB -0.053 18.920 19.000 -0.046 0.000 1.013 206 A HN 0.578 nan 8.150 nan 0.000 0.493 207 I N 1.855 122.414 120.570 -0.017 0.000 2.390 207 I HA 0.364 4.534 4.170 0.000 0.000 0.283 207 I C 0.664 176.705 176.117 -0.126 0.000 1.016 207 I CA -0.120 61.177 61.300 -0.004 0.000 1.151 207 I CB 1.759 39.817 38.000 0.096 0.000 1.293 207 I HN 0.664 nan 8.210 nan 0.000 0.458 208 A N 5.296 127.969 122.820 -0.246 0.000 3.126 208 A HA 0.299 4.619 4.320 0.000 0.000 0.268 208 A C 0.028 177.586 177.584 -0.043 0.000 1.605 208 A CA -0.541 51.248 52.037 -0.414 0.000 1.305 208 A CB -0.886 17.885 19.000 -0.383 0.000 1.160 208 A HN 0.735 nan 8.150 nan 0.000 0.609 209 D N -0.921 119.493 120.400 0.023 0.000 2.539 209 D HA 0.085 4.725 4.640 0.000 0.000 0.280 209 D C 0.952 177.387 176.300 0.225 0.000 1.208 209 D CA -0.465 53.620 54.000 0.142 0.000 1.088 209 D CB 0.141 41.021 40.800 0.133 0.000 1.149 209 D HN 0.262 nan 8.370 nan 0.000 0.596 210 E N -0.852 119.474 120.200 0.210 0.000 2.110 210 E HA -0.208 4.142 4.350 0.000 0.000 0.193 210 E C 1.435 178.137 176.600 0.169 0.000 0.988 210 E CA 0.856 57.384 56.400 0.212 0.000 0.804 210 E CB -0.001 29.783 29.700 0.140 0.000 0.745 210 E HN 0.300 nan 8.360 nan 0.000 0.458 211 N N 0.092 118.888 118.700 0.161 0.000 2.166 211 N HA -0.164 4.576 4.740 0.000 0.000 0.186 211 N C 1.634 177.173 175.510 0.050 0.000 1.019 211 N CA 0.896 54.052 53.050 0.177 0.000 0.856 211 N CB -0.387 38.308 38.487 0.345 0.000 0.993 211 N HN 0.217 nan 8.380 nan 0.000 0.426 212 F N 2.295 121.976 119.950 -0.448 0.000 2.095 212 F HA -0.193 4.334 4.527 0.000 0.000 0.298 212 F C 2.445 178.114 175.800 -0.219 0.000 1.104 212 F CA 1.640 59.235 58.000 -0.676 0.000 1.232 212 F CB -0.432 38.060 39.000 -0.846 0.000 0.987 212 F HN 0.142 nan 8.300 nan 0.000 0.475 213 H N 0.047 119.072 119.070 -0.075 0.000 2.387 213 H HA -0.107 4.449 4.556 0.000 0.000 0.299 213 H C 2.474 177.726 175.328 -0.127 0.000 1.090 213 H CA 1.654 57.625 56.048 -0.129 0.000 1.332 213 H CB -0.532 29.238 29.762 0.012 0.000 1.386 213 H HN 0.330 nan 8.280 nan 0.000 0.516 214 R N 0.897 121.424 120.500 0.045 0.000 2.073 214 R HA -0.086 4.254 4.340 0.000 0.000 0.234 214 R C 2.312 178.591 176.300 -0.036 0.000 1.134 214 R CA 1.047 57.155 56.100 0.014 0.000 0.952 214 R CB -0.264 30.064 30.300 0.047 0.000 0.850 214 R HN 0.203 nan 8.270 nan 0.000 0.433 215 L N 0.298 121.517 121.223 -0.006 0.000 2.156 215 L HA -0.069 4.271 4.340 0.000 0.000 0.208 215 L C 2.862 179.587 176.870 -0.243 0.000 1.095 215 L CA 1.061 55.908 54.840 0.011 0.000 0.770 215 L CB -0.363 41.880 42.059 0.307 0.000 0.914 215 L HN 0.262 nan 8.230 nan 0.000 0.439 216 R N 0.046 120.312 120.500 -0.391 0.000 2.091 216 R HA -0.256 4.084 4.340 0.000 0.000 0.238 216 R C 2.339 178.416 176.300 -0.371 0.000 1.136 216 R CA 1.812 57.524 56.100 -0.647 0.000 0.959 216 R CB -0.085 29.919 30.300 -0.493 0.000 0.856 216 R HN 0.205 nan 8.270 nan 0.000 0.437 217 Q N 0.706 120.379 119.800 -0.213 0.000 2.119 217 Q HA -0.131 4.209 4.340 0.000 0.000 0.201 217 Q C 1.523 177.440 176.000 -0.138 0.000 0.972 217 Q CA 1.937 57.654 55.803 -0.143 0.000 0.847 217 Q CB 0.113 28.799 28.738 -0.087 0.000 0.903 217 Q HN 0.467 nan 8.270 nan 0.000 0.433 218 E N -0.743 119.377 120.200 -0.134 0.000 2.106 218 E HA -0.158 4.192 4.350 0.000 0.000 0.192 218 E C 1.888 178.423 176.600 -0.107 0.000 0.984 218 E CA 1.107 57.437 56.400 -0.116 0.000 0.806 218 E CB -0.059 29.576 29.700 -0.108 0.000 0.750 218 E HN 0.401 nan 8.360 nan 0.000 0.458 219 M N 0.302 119.823 119.600 -0.131 0.000 2.117 219 M HA -0.115 4.365 4.480 0.000 0.000 0.262 219 M C 2.478 178.793 176.300 0.025 0.000 1.065 219 M CA 1.187 56.480 55.300 -0.013 0.000 1.114 219 M CB -0.867 31.593 32.600 -0.232 0.000 1.361 219 M HN 0.109 nan 8.290 nan 0.000 0.408 220 A N -0.117 122.643 122.820 -0.100 0.000 1.877 220 A HA -0.202 4.118 4.320 0.000 0.000 0.216 220 A C 2.065 179.601 177.584 -0.080 0.000 1.186 220 A CA 1.536 53.524 52.037 -0.082 0.000 0.620 220 A CB -0.730 18.195 19.000 -0.125 0.000 0.822 220 A HN 0.591 nan 8.150 nan 0.000 0.443 221 Q N -0.657 119.078 119.800 -0.108 0.000 2.124 221 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 221 Q C 2.189 178.071 176.000 -0.197 0.000 0.977 221 Q CA 1.835 57.556 55.803 -0.137 0.000 0.850 221 Q CB -0.164 28.498 28.738 -0.126 0.000 0.901 221 Q HN 0.749 nan 8.270 nan 0.000 0.429 222 K N -0.086 120.194 120.400 -0.199 0.000 1.991 222 K HA -0.148 4.172 4.320 0.000 0.000 0.207 222 K C 1.522 177.858 176.600 -0.441 0.000 1.045 222 K CA 1.234 57.307 56.287 -0.356 0.000 0.937 222 K CB -0.051 32.237 32.500 -0.354 0.000 0.720 222 K HN 0.128 nan 8.250 nan 0.000 0.438 223 Y N 1.254 121.555 120.300 0.003 0.000 2.519 223 Y HA 0.022 4.572 4.550 0.000 0.000 0.287 223 Y C 2.151 178.142 175.900 0.151 0.000 1.128 223 Y CA 0.960 59.203 58.100 0.238 0.000 1.282 223 Y CB -0.013 38.615 38.460 0.280 0.000 1.027 223 Y HN 0.187 nan 8.280 nan 0.000 0.551 224 R N 0.679 121.219 120.500 0.067 0.000 2.193 224 R HA -0.145 4.195 4.340 0.000 0.000 0.229 224 R C 1.711 177.942 176.300 -0.115 0.000 1.110 224 R CA 1.284 57.374 56.100 -0.017 0.000 0.988 224 R CB -0.502 29.738 30.300 -0.100 0.000 0.871 224 R HN 0.250 nan 8.270 nan 0.000 0.458 225 R N -0.061 120.223 120.500 -0.360 0.000 2.105 225 R HA -0.100 4.240 4.340 0.000 0.000 0.239 225 R C 1.394 177.430 176.300 -0.439 0.000 1.135 225 R CA 1.817 57.557 56.100 -0.600 0.000 0.967 225 R CB -0.104 29.427 30.300 -1.281 0.000 0.861 225 R HN 0.448 nan 8.270 nan 0.000 0.442 226 W N -1.728 119.607 121.300 0.059 0.000 2.940 226 W HA 0.224 4.884 4.660 -0.000 0.000 0.297 226 W C 0.088 176.425 176.519 -0.303 0.000 1.149 226 W CA -0.297 56.990 57.345 -0.097 0.000 1.564 226 W CB 0.239 29.667 29.460 -0.053 0.000 1.010 226 W HN -0.094 nan 8.180 nan 0.000 0.578 227 F N 2.252 122.383 119.950 0.301 0.000 2.739 227 F HA 0.320 4.848 4.527 0.000 0.000 0.345 227 F C -2.018 173.807 175.800 0.042 0.000 1.373 227 F CA -2.205 55.901 58.000 0.177 0.000 1.160 227 F CB -0.253 38.838 39.000 0.153 0.000 1.137 227 F HN -0.409 nan 8.300 nan 0.000 0.524 228 P HA 0.099 nan 4.420 nan 0.000 0.264 228 P C 1.010 178.244 177.300 -0.111 0.000 1.193 228 P CA 1.231 64.317 63.100 -0.023 0.000 0.763 228 P CB 1.181 32.888 31.700 0.011 0.000 0.810 229 G N 2.434 110.994 108.800 -0.400 0.000 2.234 229 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 229 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 229 G C 0.473 175.076 174.900 -0.495 0.000 0.987 229 G CA 0.137 44.823 45.100 -0.690 0.000 0.625 229 G HN 0.754 nan 8.290 nan 0.000 0.532 230 R N 0.517 120.875 120.500 -0.236 0.000 2.590 230 R HA 0.488 4.828 4.340 0.000 0.000 0.274 230 R C 0.148 176.248 176.300 -0.333 0.000 1.061 230 R CA -0.170 55.820 56.100 -0.183 0.000 1.081 230 R CB 0.064 30.336 30.300 -0.047 0.000 0.984 230 R HN 0.287 nan 8.270 nan 0.000 0.448 231 I N 5.880 126.233 120.570 -0.363 0.000 2.328 231 I HA 0.143 4.313 4.170 0.000 0.000 0.287 231 I C -0.550 175.491 176.117 -0.127 0.000 1.012 231 I CA -0.842 60.241 61.300 -0.361 0.000 1.195 231 I CB 1.391 39.029 38.000 -0.603 0.000 1.350 231 I HN 0.454 nan 8.210 nan 0.000 0.464 232 L N 7.796 128.947 121.223 -0.120 0.000 2.276 232 L HA 0.349 4.689 4.340 0.000 0.000 0.286 232 L C -0.243 176.654 176.870 0.045 0.000 1.061 232 L CA 0.151 54.967 54.840 -0.040 0.000 0.807 232 L CB 0.273 42.250 42.059 -0.138 0.000 1.177 232 L HN 0.442 nan 8.230 nan 0.000 0.429 233 H N 4.224 123.277 119.070 -0.028 0.000 2.473 233 H HA 0.443 4.999 4.556 0.000 0.000 0.327 233 H C -0.790 174.553 175.328 0.025 0.000 1.105 233 H CA -0.718 55.341 56.048 0.019 0.000 1.280 233 H CB 1.339 31.118 29.762 0.028 0.000 1.450 233 H HN 0.637 nan 8.280 nan 0.000 0.492 234 C N 1.594 120.979 119.300 0.141 0.000 2.971 234 C HA 0.062 4.522 4.460 0.000 0.000 0.310 234 C C 2.079 177.114 174.990 0.076 0.000 1.285 234 C CA -0.806 58.275 59.018 0.105 0.000 1.593 234 C CB 1.438 29.252 27.740 0.123 0.000 2.076 234 C HN 0.834 nan 8.230 nan 0.000 0.472 235 V N -0.118 119.820 119.914 0.040 0.000 2.867 235 V HA -0.103 4.017 4.120 0.000 0.000 0.260 235 V C 1.645 177.737 176.094 -0.002 0.000 1.099 235 V CA 2.587 64.895 62.300 0.013 0.000 1.122 235 V CB -1.607 30.217 31.823 0.003 0.000 0.708 235 V HN 1.048 nan 8.190 nan 0.000 0.490 236 T N -2.592 111.973 114.554 0.018 0.000 3.129 236 T HA 0.537 4.887 4.350 0.000 0.000 0.251 236 T C 0.937 175.701 174.700 0.107 0.000 1.117 236 T CA 0.576 62.691 62.100 0.025 0.000 1.034 236 T CB -0.162 68.724 68.868 0.031 0.000 0.968 236 T HN 1.727 nan 8.240 nan 0.000 0.526 237 G N 0.581 109.436 108.800 0.093 0.000 2.334 237 G HA2 0.192 4.152 3.960 0.000 0.000 0.566 237 G HA3 0.192 4.152 3.960 0.000 0.000 0.566 237 G C -1.285 173.639 174.900 0.040 0.000 1.413 237 G CA -1.391 43.756 45.100 0.077 0.000 0.993 237 G HN 0.409 nan 8.290 nan 0.000 0.642 238 R N -1.185 119.276 120.500 -0.066 0.000 2.539 238 R HA 0.568 4.908 4.340 0.000 0.000 0.275 238 R C -0.213 176.038 176.300 -0.082 0.000 1.077 238 R CA -0.372 55.614 56.100 -0.190 0.000 1.097 238 R CB 1.350 31.448 30.300 -0.338 0.000 1.018 238 R HN 0.391 nan 8.270 nan 0.000 0.483 239 V N 2.121 121.970 119.914 -0.108 0.000 2.409 239 V HA 0.344 4.464 4.120 0.000 0.000 0.290 239 V C -0.291 175.700 176.094 -0.172 0.000 1.017 239 V CA -1.045 61.190 62.300 -0.109 0.000 0.841 239 V CB 1.629 33.386 31.823 -0.111 0.000 1.003 239 V HN 0.912 nan 8.190 nan 0.000 0.426 240 A N 5.219 127.931 122.820 -0.179 0.000 2.410 240 A HA 0.517 4.837 4.320 0.000 0.000 0.292 240 A C 1.040 178.456 177.584 -0.279 0.000 1.232 240 A CA -0.191 51.680 52.037 -0.277 0.000 0.893 240 A CB 0.024 18.900 19.000 -0.205 0.000 1.131 240 A HN 0.925 nan 8.150 nan 0.000 0.530 241 L N 3.093 124.131 121.223 -0.308 0.000 2.201 241 L HA 0.075 4.415 4.340 0.000 0.000 0.212 241 L C 1.785 178.512 176.870 -0.238 0.000 1.105 241 L CA 0.955 55.665 54.840 -0.216 0.000 0.775 241 L CB -1.067 40.912 42.059 -0.133 0.000 0.913 241 L HN 1.074 nan 8.230 nan 0.000 0.440 242 G N -0.425 108.128 108.800 -0.411 0.000 2.598 242 G HA2 0.085 4.045 3.960 0.000 0.000 0.244 242 G HA3 0.085 4.045 3.960 0.000 0.000 0.244 242 G C 0.257 175.012 174.900 -0.242 0.000 1.302 242 G CA -0.299 44.628 45.100 -0.289 0.000 0.903 242 G HN 0.992 nan 8.290 nan 0.000 0.575 243 G N -2.225 106.494 108.800 -0.135 0.000 2.712 243 G HA2 0.497 4.457 3.960 0.000 0.000 0.686 243 G HA3 0.497 4.457 3.960 0.000 0.000 0.686 243 G C 1.370 176.181 174.900 -0.149 0.000 1.321 243 G CA 0.700 45.725 45.100 -0.126 0.000 0.813 243 G HN 3.212 nan 8.290 nan 0.000 0.599 244 G N 1.345 110.100 108.800 -0.075 0.000 2.596 244 G HA2 -0.177 3.783 3.960 0.000 0.000 0.295 244 G HA3 -0.177 3.783 3.960 0.000 0.000 0.295 244 G C 1.456 176.363 174.900 0.012 0.000 1.240 244 G CA 2.014 47.109 45.100 -0.008 0.000 0.985 244 G HN 2.444 nan 8.290 nan 0.000 0.555 245 W N -1.116 120.232 121.300 0.079 0.000 2.364 245 W HA -0.066 4.594 4.660 -0.000 0.000 0.281 245 W C 1.879 178.451 176.519 0.089 0.000 1.219 245 W CA 1.548 58.934 57.345 0.069 0.000 1.220 245 W CB -1.012 28.487 29.460 0.065 0.000 1.127 245 W HN 0.520 nan 8.180 nan 0.000 0.556 246 Y N 2.701 122.529 120.300 -0.787 0.000 2.403 246 Y HA -0.160 4.390 4.550 0.000 0.000 0.291 246 Y C 2.370 178.101 175.900 -0.281 0.000 1.143 246 Y CA 2.000 59.658 58.100 -0.737 0.000 1.257 246 Y CB -0.255 37.619 38.460 -0.977 0.000 0.984 246 Y HN -0.166 nan 8.280 nan 0.000 0.550 247 E N 0.527 120.684 120.200 -0.071 0.000 2.347 247 E HA 0.029 4.379 4.350 0.000 0.000 0.196 247 E C 0.877 177.445 176.600 -0.054 0.000 1.008 247 E CA 0.631 57.003 56.400 -0.047 0.000 0.852 247 E CB -0.477 29.209 29.700 -0.023 0.000 0.783 247 E HN 0.387 nan 8.360 nan 0.000 0.505 248 A N 2.332 125.135 122.820 -0.028 0.000 2.511 248 A HA 0.119 4.439 4.320 0.000 0.000 0.242 248 A C 0.636 178.181 177.584 -0.065 0.000 1.069 248 A CA -0.038 51.991 52.037 -0.013 0.000 0.763 248 A CB 0.406 19.434 19.000 0.046 0.000 1.001 248 A HN -0.093 nan 8.150 nan 0.000 0.498 249 R N 0.000 120.471 120.500 -0.048 0.000 2.786 249 R HA 0.000 4.340 4.340 0.000 0.000 0.208 249 R CA 0.000 56.063 56.100 -0.062 0.000 0.921 249 R CB 0.000 30.274 30.300 -0.044 0.000 0.687 249 R HN 0.000 nan 8.270 nan 0.000 0.535