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 3oh7_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII AR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.548 177.584 -0.059 0.000 1.274 2 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 2 A CB 0.000 18.967 19.000 -0.055 0.000 0.831 3 V N 1.948 121.811 119.914 -0.084 0.000 3.548 3 V HA -0.181 3.939 4.120 0.000 0.000 0.496 3 V C -0.025 176.010 176.094 -0.098 0.000 0.682 3 V CA 1.468 63.717 62.300 -0.085 0.000 2.033 3 V CB -0.954 30.841 31.823 -0.046 0.000 2.463 3 V HN 0.675 nan 8.190 nan 0.000 0.506 4 K N 4.623 124.936 120.400 -0.145 0.000 2.218 4 K HA 0.575 4.895 4.320 0.000 0.000 0.276 4 K C -0.152 176.328 176.600 -0.200 0.000 1.022 4 K CA -0.815 55.346 56.287 -0.210 0.000 0.946 4 K CB 1.184 33.485 32.500 -0.332 0.000 1.000 4 K HN 0.468 nan 8.250 nan 0.000 0.468 5 K N 1.175 121.467 120.400 -0.180 0.000 2.132 5 K HA 0.464 4.784 4.320 0.000 0.000 0.241 5 K C -0.752 175.709 176.600 -0.232 0.000 1.000 5 K CA -0.410 55.836 56.287 -0.070 0.000 0.911 5 K CB 0.539 33.046 32.500 0.011 0.000 1.093 5 K HN 0.262 nan 8.250 nan 0.000 0.460 6 F N 0.784 120.740 119.950 0.009 0.000 2.495 6 F HA 0.408 4.935 4.527 0.000 0.000 0.327 6 F C 0.510 176.308 175.800 -0.003 0.000 1.103 6 F CA -1.031 56.984 58.000 0.025 0.000 0.949 6 F CB 1.394 40.385 39.000 -0.015 0.000 1.142 6 F HN 0.142 nan 8.300 nan 0.000 0.457 7 K N 3.232 123.767 120.400 0.225 0.000 2.542 7 K HA 0.023 4.343 4.320 0.000 0.000 0.276 7 K C -2.219 174.432 176.600 0.085 0.000 0.963 7 K CA -0.904 55.485 56.287 0.169 0.000 0.975 7 K CB 0.185 32.827 32.500 0.236 0.000 0.901 7 K HN 0.251 nan 8.250 nan 0.000 0.506 8 P HA 0.071 nan 4.420 nan 0.000 0.219 8 P C -0.885 176.363 177.300 -0.087 0.000 1.847 8 P CA -0.175 62.834 63.100 -0.150 0.000 1.059 8 P CB -0.382 31.219 31.700 -0.165 0.000 1.900 9 Y N 0.196 120.487 120.300 -0.015 0.000 2.466 9 Y HA 0.320 4.870 4.550 0.000 0.000 0.272 9 Y C 0.661 176.545 175.900 -0.026 0.000 1.169 9 Y CA -0.433 57.659 58.100 -0.013 0.000 1.285 9 Y CB -0.273 38.192 38.460 0.009 0.000 1.078 9 Y HN 0.134 nan 8.280 nan 0.000 0.523 10 T N -2.024 112.345 114.554 -0.309 0.000 2.883 10 T HA 0.464 4.814 4.350 0.000 0.000 0.296 10 T C -2.367 172.204 174.700 -0.216 0.000 1.117 10 T CA -2.234 59.757 62.100 -0.181 0.000 1.006 10 T CB 2.421 71.174 68.868 -0.191 0.000 1.191 10 T HN -0.198 nan 8.240 nan 0.000 0.508 11 P HA -0.139 nan 4.420 nan 0.000 0.209 11 P C 1.678 178.861 177.300 -0.195 0.000 1.053 11 P CA 2.290 65.291 63.100 -0.164 0.000 0.855 11 P CB -0.716 30.926 31.700 -0.096 0.000 0.566 12 S N 0.061 115.683 115.700 -0.130 0.000 2.736 12 S HA -0.316 4.154 4.470 0.000 0.000 0.347 12 S C 1.617 176.110 174.600 -0.178 0.000 1.380 12 S CA 2.187 60.316 58.200 -0.119 0.000 1.092 12 S CB -1.818 61.309 63.200 -0.121 0.000 1.167 12 S HN 0.324 nan 8.310 nan 0.000 0.444 13 R N 2.202 122.534 120.500 -0.279 0.000 4.263 13 R HA 0.261 4.601 4.340 0.000 0.000 0.248 13 R C 1.067 177.166 176.300 -0.335 0.000 1.796 13 R CA 0.208 56.074 56.100 -0.391 0.000 1.518 13 R CB -0.102 29.834 30.300 -0.607 0.000 1.342 13 R HN 0.746 nan 8.270 nan 0.000 0.706 14 R N -2.567 117.767 120.500 -0.277 0.000 2.526 14 R HA 0.179 4.519 4.340 0.000 0.000 0.346 14 R C 0.139 176.211 176.300 -0.380 0.000 0.926 14 R CA 0.018 55.908 56.100 -0.350 0.000 1.147 14 R CB -0.132 29.858 30.300 -0.517 0.000 1.629 14 R HN 0.193 nan 8.270 nan 0.000 0.516 15 F N 0.169 120.101 119.950 -0.031 0.000 2.747 15 F HA 0.398 4.925 4.527 0.000 0.000 0.305 15 F C 0.928 176.732 175.800 0.007 0.000 1.065 15 F CA -0.990 57.002 58.000 -0.013 0.000 1.230 15 F CB 0.742 39.721 39.000 -0.035 0.000 1.027 15 F HN -0.059 nan 8.300 nan 0.000 0.607 16 M N 2.809 122.510 119.600 0.167 0.000 2.269 16 M HA 0.145 4.625 4.480 0.000 0.000 0.350 16 M C -0.091 176.362 176.300 0.255 0.000 1.429 16 M CA 0.620 55.986 55.300 0.111 0.000 1.063 16 M CB 0.556 33.125 32.600 -0.053 0.000 1.841 16 M HN 0.130 nan 8.290 nan 0.000 0.455 17 T N 2.957 117.639 114.554 0.214 0.000 2.887 17 T HA 0.669 5.019 4.350 0.000 0.000 0.288 17 T C -0.884 173.952 174.700 0.226 0.000 1.021 17 T CA -0.888 61.349 62.100 0.228 0.000 1.000 17 T CB 1.902 70.827 68.868 0.095 0.000 1.034 17 T HN 0.659 nan 8.240 nan 0.000 0.467 18 V N 1.980 122.015 119.914 0.201 0.000 2.715 18 V HA 0.814 4.934 4.120 0.000 0.000 0.310 18 V C 0.434 176.489 176.094 -0.066 0.000 1.054 18 V CA -0.754 61.635 62.300 0.149 0.000 0.928 18 V CB 1.464 33.458 31.823 0.284 0.000 1.007 18 V HN 1.445 nan 8.190 nan 0.000 0.437 19 A N 3.906 126.641 122.820 -0.142 0.000 2.531 19 A HA 0.372 4.692 4.320 0.000 0.000 0.236 19 A C -0.018 177.122 177.584 -0.741 0.000 1.062 19 A CA 0.497 52.324 52.037 -0.349 0.000 0.760 19 A CB -0.212 18.635 19.000 -0.256 0.000 0.995 19 A HN 1.113 nan 8.150 nan 0.000 0.501 20 D N 0.168 120.260 120.400 -0.514 0.000 2.198 20 D HA 0.417 5.057 4.640 0.000 0.000 0.245 20 D C -0.718 175.316 176.300 -0.444 0.000 1.079 20 D CA -0.386 53.338 54.000 -0.460 0.000 0.854 20 D CB 0.338 41.018 40.800 -0.200 0.000 1.148 20 D HN 0.313 nan 8.370 nan 0.000 0.456 21 F N 2.249 122.232 119.950 0.054 0.000 2.980 21 F HA 0.141 4.668 4.527 0.000 0.000 0.299 21 F C 2.032 177.858 175.800 0.043 0.000 1.211 21 F CA -0.533 57.506 58.000 0.066 0.000 1.328 21 F CB -0.157 38.890 39.000 0.078 0.000 1.154 21 F HN 0.470 nan 8.300 nan 0.000 0.528 22 S N -0.649 115.113 115.700 0.103 0.000 2.359 22 S HA -0.197 4.273 4.470 0.000 0.000 0.223 22 S C 0.991 175.639 174.600 0.080 0.000 1.039 22 S CA 1.171 59.412 58.200 0.069 0.000 1.042 22 S CB -0.219 62.996 63.200 0.026 0.000 0.915 22 S HN 0.421 nan 8.310 nan 0.000 0.439 23 E N 1.131 121.382 120.200 0.085 0.000 2.360 23 E HA 0.364 4.714 4.350 0.000 0.000 0.253 23 E C -0.992 175.660 176.600 0.087 0.000 1.189 23 E CA -0.086 56.355 56.400 0.067 0.000 1.252 23 E CB 0.339 30.066 29.700 0.046 0.000 1.408 23 E HN 0.379 nan 8.360 nan 0.000 0.464 24 I N 2.230 122.860 120.570 0.099 0.000 2.583 24 I HA 0.020 4.190 4.170 0.000 0.000 0.276 24 I C 0.108 176.260 176.117 0.059 0.000 1.089 24 I CA -0.190 61.171 61.300 0.101 0.000 1.103 24 I CB 1.529 39.628 38.000 0.166 0.000 1.209 24 I HN 0.026 nan 8.210 nan 0.000 0.484 25 T N 6.473 121.047 114.554 0.034 0.000 2.709 25 T HA -0.103 4.247 4.350 0.000 0.000 0.269 25 T C 0.724 175.429 174.700 0.009 0.000 1.008 25 T CA 0.136 62.243 62.100 0.011 0.000 1.194 25 T CB -0.246 68.615 68.868 -0.011 0.000 0.986 25 T HN 0.451 nan 8.240 nan 0.000 0.508 26 K N 4.537 124.942 120.400 0.008 0.000 1.795 26 K HA -0.006 4.314 4.320 0.000 0.000 0.218 26 K C 0.950 177.548 176.600 -0.002 0.000 1.170 26 K CA 0.494 56.784 56.287 0.004 0.000 1.405 26 K CB -0.688 31.814 32.500 0.004 0.000 0.908 26 K HN 0.565 nan 8.250 nan 0.000 0.319 27 T N -0.067 114.485 114.554 -0.003 0.000 3.425 27 T HA 0.075 4.425 4.350 0.000 0.000 0.225 27 T C -0.022 174.671 174.700 -0.012 0.000 0.992 27 T CA 0.513 62.611 62.100 -0.003 0.000 1.174 27 T CB 0.258 69.129 68.868 0.005 0.000 1.240 27 T HN 0.709 nan 8.240 nan 0.000 0.350 28 E N 0.120 120.307 120.200 -0.022 0.000 3.805 28 E HA -0.119 4.231 4.350 0.000 0.000 0.198 28 E C -2.287 174.292 176.600 -0.035 0.000 1.127 28 E CA 0.825 57.193 56.400 -0.054 0.000 2.277 28 E CB -2.106 27.556 29.700 -0.063 0.000 1.763 28 E HN 0.485 nan 8.360 nan 0.000 0.404 29 P HA 0.203 nan 4.420 nan 0.000 0.278 29 P C -0.507 176.813 177.300 0.034 0.000 1.266 29 P CA 0.041 63.138 63.100 -0.005 0.000 0.807 29 P CB 0.649 32.346 31.700 -0.005 0.000 1.094 30 E N 0.275 120.501 120.200 0.044 0.000 2.385 30 E HA 0.185 4.535 4.350 0.000 0.000 0.254 30 E C -0.142 176.533 176.600 0.125 0.000 1.228 30 E CA -0.621 55.840 56.400 0.102 0.000 0.956 30 E CB 0.243 29.974 29.700 0.051 0.000 1.116 30 E HN 0.242 nan 8.360 nan 0.000 0.507 31 K N 1.000 121.531 120.400 0.218 0.000 2.111 31 K HA 0.049 4.369 4.320 0.000 0.000 0.249 31 K C -0.347 176.321 176.600 0.114 0.000 1.157 31 K CA -0.001 56.367 56.287 0.135 0.000 1.048 31 K CB -0.535 32.011 32.500 0.078 0.000 1.498 31 K HN 0.408 nan 8.250 nan 0.000 0.344 32 S N 4.247 119.990 115.700 0.071 0.000 2.810 32 S HA 0.006 4.476 4.470 0.000 0.000 0.329 32 S C 0.611 175.241 174.600 0.051 0.000 1.231 32 S CA 0.731 58.962 58.200 0.053 0.000 1.042 32 S CB -0.249 62.972 63.200 0.035 0.000 0.756 32 S HN 0.694 nan 8.310 nan 0.000 0.504 33 L N 2.513 123.767 121.223 0.052 0.000 7.635 33 L HA -0.159 4.181 4.340 0.000 0.000 0.053 33 L C 0.225 177.133 176.870 0.064 0.000 2.167 33 L CA 0.516 55.383 54.840 0.046 0.000 1.164 33 L CB -1.154 40.925 42.059 0.033 0.000 3.138 33 L HN 0.598 nan 8.230 nan 0.000 1.258 34 V N 4.372 124.326 119.914 0.067 0.000 2.519 34 V HA 0.093 4.213 4.120 0.000 0.000 0.258 34 V C 0.298 176.498 176.094 0.177 0.000 0.989 34 V CA 1.422 63.781 62.300 0.098 0.000 1.170 34 V CB -1.711 30.154 31.823 0.069 0.000 1.066 34 V HN 0.558 nan 8.190 nan 0.000 0.469 35 K N 4.378 124.844 120.400 0.110 0.000 1.857 35 K HA -0.134 4.186 4.320 0.000 0.000 0.673 35 K C -2.723 173.919 176.600 0.069 0.000 2.567 35 K CA 0.260 56.578 56.287 0.052 0.000 1.857 35 K CB -1.190 31.276 32.500 -0.056 0.000 2.792 35 K HN 0.517 nan 8.250 nan 0.000 0.151 36 P HA 0.458 nan 4.420 nan 0.000 0.310 36 P C -0.565 176.790 177.300 0.093 0.000 1.309 36 P CA -0.663 62.457 63.100 0.034 0.000 0.769 36 P CB 0.732 32.444 31.700 0.020 0.000 1.327 37 L N -1.768 119.551 121.223 0.160 0.000 2.303 37 L HA 0.546 4.886 4.340 0.000 0.000 0.266 37 L C 0.731 177.672 176.870 0.118 0.000 1.011 37 L CA -1.398 53.519 54.840 0.129 0.000 0.818 37 L CB 0.924 43.063 42.059 0.133 0.000 1.326 37 L HN 0.314 nan 8.230 nan 0.000 0.435 38 K N 1.993 122.438 120.400 0.075 0.000 2.491 38 K HA -0.040 4.280 4.320 0.000 0.000 0.279 38 K C -0.406 176.233 176.600 0.065 0.000 1.026 38 K CA 0.248 56.572 56.287 0.063 0.000 1.070 38 K CB 0.480 33.003 32.500 0.039 0.000 0.887 38 K HN 0.550 nan 8.250 nan 0.000 0.481 39 K N 3.161 123.609 120.400 0.080 0.000 2.240 39 K HA 0.135 4.455 4.320 0.000 0.000 0.271 39 K C -1.073 175.545 176.600 0.030 0.000 1.018 39 K CA -0.471 55.846 56.287 0.051 0.000 0.874 39 K CB 1.322 33.889 32.500 0.113 0.000 1.098 39 K HN 0.379 nan 8.250 nan 0.000 0.458 40 T N 3.547 118.100 114.554 -0.002 0.000 2.855 40 T HA 0.171 4.521 4.350 0.000 0.000 0.290 40 T C 0.331 175.039 174.700 0.014 0.000 0.941 40 T CA -0.375 61.729 62.100 0.006 0.000 1.030 40 T CB 0.502 69.366 68.868 -0.007 0.000 0.935 40 T HN 0.758 nan 8.240 nan 0.000 0.564 41 G N 2.038 110.858 108.800 0.032 0.000 2.272 41 G HA2 0.447 4.407 3.960 0.000 0.000 0.247 41 G HA3 0.447 4.407 3.960 0.000 0.000 0.247 41 G C 0.289 175.206 174.900 0.029 0.000 1.272 41 G CA -0.487 44.637 45.100 0.041 0.000 0.921 41 G HN 0.897 nan 8.290 nan 0.000 0.495 42 G N 2.359 111.176 108.800 0.027 0.000 2.152 42 G HA2 0.434 4.394 3.960 0.000 0.000 0.290 42 G HA3 0.434 4.394 3.960 0.000 0.000 0.290 42 G C 0.444 175.358 174.900 0.023 0.000 1.307 42 G CA -0.536 44.576 45.100 0.021 0.000 1.289 42 G HN 0.822 nan 8.290 nan 0.000 0.612 43 R N 1.171 121.687 120.500 0.027 0.000 2.240 43 R HA 0.123 4.463 4.340 0.000 0.000 0.203 43 R C 0.804 177.114 176.300 0.017 0.000 1.011 43 R CA 0.961 57.079 56.100 0.030 0.000 1.007 43 R CB -0.112 30.212 30.300 0.038 0.000 0.911 43 R HN 0.469 nan 8.270 nan 0.000 0.468 44 N N 0.048 118.753 118.700 0.009 0.000 3.002 44 N HA 0.147 4.887 4.740 0.000 0.000 0.331 44 N C -0.740 174.770 175.510 -0.001 0.000 1.384 44 N CA -0.768 52.283 53.050 0.001 0.000 0.780 44 N CB 0.094 38.580 38.487 -0.003 0.000 1.492 44 N HN 0.148 nan 8.380 nan 0.000 0.608 45 N N -0.921 117.776 118.700 -0.005 0.000 2.645 45 N HA 0.079 4.819 4.740 0.000 0.000 0.308 45 N C -0.824 174.683 175.510 -0.006 0.000 1.335 45 N CA -0.214 52.832 53.050 -0.007 0.000 0.909 45 N CB -0.714 37.766 38.487 -0.012 0.000 1.109 45 N HN 0.583 nan 8.380 nan 0.000 0.555 46 Q N -0.346 119.450 119.800 -0.007 0.000 2.337 46 Q HA 0.432 4.772 4.340 0.000 0.000 0.255 46 Q C 0.756 176.753 176.000 -0.005 0.000 1.205 46 Q CA 0.419 56.219 55.803 -0.006 0.000 0.902 46 Q CB -0.432 28.302 28.738 -0.006 0.000 1.433 46 Q HN 0.894 nan 8.270 nan 0.000 0.471 47 G N 1.826 110.624 108.800 -0.003 0.000 3.355 47 G HA2 -0.209 3.751 3.960 0.000 0.000 0.247 47 G HA3 -0.209 3.751 3.960 0.000 0.000 0.247 47 G C -0.552 174.347 174.900 -0.002 0.000 1.818 47 G CA -0.742 44.357 45.100 -0.002 0.000 1.309 47 G HN 0.452 nan 8.290 nan 0.000 0.546 48 R N 1.046 121.544 120.500 -0.004 0.000 2.643 48 R HA 0.623 4.963 4.340 0.000 0.000 0.272 48 R C 0.471 176.768 176.300 -0.006 0.000 0.995 48 R CA -0.870 55.228 56.100 -0.003 0.000 1.032 48 R CB 1.520 31.819 30.300 -0.001 0.000 1.126 48 R HN 0.779 nan 8.270 nan 0.000 0.505 49 I N 1.955 122.519 120.570 -0.009 0.000 2.618 49 I HA -0.037 4.133 4.170 0.000 0.000 0.284 49 I C 0.443 176.552 176.117 -0.013 0.000 1.146 49 I CA 0.922 62.212 61.300 -0.016 0.000 1.425 49 I CB 0.859 38.837 38.000 -0.035 0.000 1.383 49 I HN 0.802 nan 8.210 nan 0.000 0.562 50 T N 3.689 118.234 114.554 -0.015 0.000 3.111 50 T HA 0.357 4.707 4.350 0.000 0.000 0.284 50 T C -0.012 174.682 174.700 -0.010 0.000 0.983 50 T CA -0.260 61.830 62.100 -0.017 0.000 0.900 50 T CB -0.238 68.612 68.868 -0.030 0.000 1.132 50 T HN 0.353 nan 8.240 nan 0.000 0.531 51 V N 2.266 122.175 119.914 -0.008 0.000 2.532 51 V HA 0.465 4.585 4.120 0.000 0.000 0.294 51 V C -0.338 175.717 176.094 -0.064 0.000 1.036 51 V CA -1.218 61.085 62.300 0.005 0.000 0.876 51 V CB 1.688 33.532 31.823 0.036 0.000 1.012 51 V HN 0.328 nan 8.190 nan 0.000 0.432 52 R N 3.488 123.870 120.500 -0.197 0.000 2.774 52 R HA 0.401 4.741 4.340 0.000 0.000 0.269 52 R C 0.290 176.351 176.300 -0.399 0.000 1.068 52 R CA -0.134 55.591 56.100 -0.624 0.000 1.180 52 R CB -0.014 29.401 30.300 -1.476 0.000 1.077 52 R HN 0.597 nan 8.270 nan 0.000 0.513 53 F N -2.395 117.554 119.950 -0.001 0.000 2.914 53 F HA -0.269 4.258 4.527 0.000 0.000 0.304 53 F C 0.020 175.849 175.800 0.048 0.000 0.712 53 F CA 0.482 58.488 58.000 0.011 0.000 1.211 53 F CB -1.507 37.491 39.000 -0.003 0.000 1.515 53 F HN 0.443 nan 8.300 nan 0.000 0.350 54 R N 0.893 121.486 120.500 0.154 0.000 2.573 54 R HA 0.873 5.213 4.340 0.000 0.000 0.272 54 R C 0.696 177.058 176.300 0.104 0.000 1.009 54 R CA -0.099 56.078 56.100 0.129 0.000 1.059 54 R CB 1.242 31.601 30.300 0.098 0.000 1.112 54 R HN 0.491 nan 8.270 nan 0.000 0.517 55 G N -1.069 107.793 108.800 0.102 0.000 2.321 55 G HA2 0.385 4.345 3.960 0.000 0.000 0.339 55 G HA3 0.385 4.345 3.960 0.000 0.000 0.339 55 G C -0.109 174.849 174.900 0.097 0.000 1.518 55 G CA 0.249 45.402 45.100 0.088 0.000 0.994 55 G HN 0.822 nan 8.290 nan 0.000 0.668 56 G N -0.492 108.359 108.800 0.085 0.000 2.633 56 G HA2 0.438 4.398 3.960 0.000 0.000 0.263 56 G HA3 0.438 4.398 3.960 0.000 0.000 0.263 56 G C 1.599 176.571 174.900 0.119 0.000 1.310 56 G CA 1.595 46.750 45.100 0.090 0.000 0.914 56 G HN 3.198 nan 8.290 nan 0.000 0.569 57 G N -2.298 106.587 108.800 0.143 0.000 2.767 57 G HA2 0.244 4.204 3.960 0.000 0.000 0.686 57 G HA3 0.244 4.204 3.960 0.000 0.000 0.686 57 G C -0.047 174.958 174.900 0.176 0.000 1.213 57 G CA 0.790 46.008 45.100 0.196 0.000 0.803 57 G HN 2.205 nan 8.290 nan 0.000 0.603 58 H N 0.734 119.863 119.070 0.098 0.000 3.134 58 H HA 0.195 4.751 4.556 0.000 0.000 0.326 58 H C 1.309 176.666 175.328 0.048 0.000 1.017 58 H CA 1.146 57.218 56.048 0.040 0.000 1.359 58 H CB 0.472 30.247 29.762 0.022 0.000 1.300 58 H HN 0.814 nan 8.280 nan 0.000 0.596 59 K N 2.790 123.330 120.400 0.233 0.000 2.494 59 K HA 0.046 4.366 4.320 0.000 0.000 0.273 59 K C -0.428 176.368 176.600 0.326 0.000 0.970 59 K CA 0.182 56.620 56.287 0.251 0.000 0.963 59 K CB 0.513 33.100 32.500 0.145 0.000 0.913 59 K HN 0.706 nan 8.250 nan 0.000 0.502 60 R N 4.150 124.753 120.500 0.172 0.000 2.542 60 R HA 0.194 4.534 4.340 0.000 0.000 0.284 60 R C -1.603 174.759 176.300 0.104 0.000 1.167 60 R CA -0.738 55.435 56.100 0.121 0.000 1.000 60 R CB 0.502 30.878 30.300 0.127 0.000 1.229 60 R HN 0.447 nan 8.270 nan 0.000 0.416 61 L N 4.245 125.513 121.223 0.074 0.000 2.397 61 L HA 0.254 4.594 4.340 0.000 0.000 0.271 61 L C -0.392 176.531 176.870 0.087 0.000 1.148 61 L CA 0.017 54.901 54.840 0.073 0.000 0.825 61 L CB 0.514 42.594 42.059 0.035 0.000 1.117 61 L HN 0.596 nan 8.230 nan 0.000 0.456 62 Y N 3.750 124.045 120.300 -0.009 0.000 2.326 62 Y HA 0.393 4.943 4.550 0.000 0.000 0.337 62 Y C 0.096 175.960 175.900 -0.060 0.000 1.023 62 Y CA -0.624 57.460 58.100 -0.026 0.000 1.143 62 Y CB 0.641 39.096 38.460 -0.009 0.000 1.183 62 Y HN 0.533 nan 8.280 nan 0.000 0.485 63 R N 7.326 127.184 120.500 -1.070 0.000 2.198 63 R HA 0.294 4.633 4.340 0.000 0.000 0.339 63 R C -0.529 175.043 176.300 -1.214 0.000 1.020 63 R CA -0.554 54.985 56.100 -0.936 0.000 0.864 63 R CB 0.782 30.602 30.300 -0.800 0.000 1.105 63 R HN 0.788 nan 8.270 nan 0.000 0.463 64 I N 6.270 126.509 120.570 -0.552 0.000 2.372 64 I HA 0.087 4.257 4.170 0.000 0.000 0.298 64 I C 0.070 176.108 176.117 -0.131 0.000 1.137 64 I CA -0.450 60.778 61.300 -0.121 0.000 1.314 64 I CB -0.050 38.028 38.000 0.131 0.000 1.444 64 I HN 0.535 nan 8.210 nan 0.000 0.541 65 I N 5.193 125.631 120.570 -0.220 0.000 2.797 65 I HA 0.463 4.633 4.170 0.000 0.000 0.310 65 I C -0.623 175.281 176.117 -0.355 0.000 0.990 65 I CA -0.403 60.710 61.300 -0.311 0.000 1.228 65 I CB 1.373 39.060 38.000 -0.521 0.000 1.406 65 I HN 0.473 nan 8.210 nan 0.000 0.534 66 D N 3.280 123.479 120.400 -0.335 0.000 2.313 66 D HA 0.311 4.951 4.640 0.000 0.000 0.239 66 D C -0.362 175.743 176.300 -0.325 0.000 1.142 66 D CA -0.110 53.735 54.000 -0.258 0.000 0.847 66 D CB 0.186 40.905 40.800 -0.135 0.000 1.082 66 D HN 0.497 nan 8.370 nan 0.000 0.480 67 F N 2.129 122.038 119.950 -0.068 0.000 2.728 67 F HA 0.135 4.662 4.527 0.000 0.000 0.314 67 F C 0.765 176.489 175.800 -0.127 0.000 1.094 67 F CA -0.490 57.482 58.000 -0.046 0.000 1.217 67 F CB 0.641 39.641 39.000 -0.001 0.000 1.056 67 F HN 0.204 nan 8.300 nan 0.000 0.577 68 K N 0.716 121.015 120.400 -0.169 0.000 2.425 68 K HA 0.444 4.764 4.320 0.000 0.000 0.259 68 K C 0.156 176.269 176.600 -0.812 0.000 0.978 68 K CA -0.653 55.207 56.287 -0.710 0.000 0.883 68 K CB 1.799 33.538 32.500 -1.269 0.000 1.110 68 K HN 0.029 nan 8.250 nan 0.000 0.436 69 R N 1.468 121.646 120.500 -0.538 0.000 2.290 69 R HA 0.029 4.369 4.340 0.000 0.000 0.197 69 R C 0.865 176.926 176.300 -0.400 0.000 0.913 69 R CA 0.290 56.187 56.100 -0.337 0.000 1.040 69 R CB 0.111 30.384 30.300 -0.045 0.000 0.992 69 R HN 0.858 nan 8.270 nan 0.000 0.500 70 W N 1.076 122.088 121.300 -0.479 0.000 2.721 70 W HA -0.006 4.654 4.660 0.000 0.000 0.245 70 W C 0.637 177.016 176.519 -0.233 0.000 1.276 70 W CA -0.120 56.914 57.345 -0.517 0.000 1.342 70 W CB -0.367 28.663 29.460 -0.717 0.000 1.135 70 W HN -0.117 nan 8.180 nan 0.000 0.654 71 D N 1.873 121.870 120.400 -0.670 0.000 2.177 71 D HA -0.215 4.425 4.640 0.000 0.000 0.189 71 D C 0.861 177.061 176.300 -0.166 0.000 1.002 71 D CA 2.025 55.807 54.000 -0.364 0.000 0.845 71 D CB -0.284 40.263 40.800 -0.422 0.000 0.960 71 D HN 0.232 nan 8.370 nan 0.000 0.447 72 K N 0.727 121.005 120.400 -0.204 0.000 2.778 72 K HA 0.220 4.540 4.320 0.000 0.000 0.238 72 K C -0.469 176.109 176.600 -0.038 0.000 1.233 72 K CA -0.286 55.896 56.287 -0.175 0.000 1.195 72 K CB 1.032 33.283 32.500 -0.415 0.000 1.743 72 K HN 0.036 nan 8.250 nan 0.000 0.418 73 V N -1.412 118.516 119.914 0.023 0.000 2.999 73 V HA 0.205 4.325 4.120 0.000 0.000 0.307 73 V C 1.541 177.679 176.094 0.074 0.000 1.084 73 V CA 0.300 62.653 62.300 0.089 0.000 1.155 73 V CB 0.438 32.334 31.823 0.121 0.000 0.975 73 V HN 0.849 nan 8.190 nan 0.000 0.490 74 G N 2.614 111.470 108.800 0.093 0.000 2.382 74 G HA2 -0.292 3.668 3.960 0.000 0.000 0.259 74 G HA3 -0.292 3.668 3.960 0.000 0.000 0.259 74 G C 0.198 175.144 174.900 0.078 0.000 1.009 74 G CA 0.607 45.751 45.100 0.073 0.000 0.625 74 G HN 0.882 nan 8.290 nan 0.000 0.541 75 I N 3.961 124.584 120.570 0.089 0.000 2.294 75 I HA 0.222 4.392 4.170 0.000 0.000 0.295 75 I C -1.408 174.850 176.117 0.236 0.000 1.098 75 I CA -1.784 59.589 61.300 0.121 0.000 1.277 75 I CB 0.677 38.712 38.000 0.059 0.000 1.434 75 I HN 0.038 nan 8.210 nan 0.000 0.498 76 P HA 0.350 nan 4.420 nan 0.000 0.274 76 P C -0.855 176.498 177.300 0.088 0.000 1.256 76 P CA -0.319 62.856 63.100 0.125 0.000 0.795 76 P CB 1.485 33.219 31.700 0.057 0.000 1.038 77 A N 0.114 122.840 122.820 -0.157 0.000 2.549 77 A HA 0.507 4.827 4.320 0.000 0.000 0.297 77 A C -0.622 176.816 177.584 -0.243 0.000 1.061 77 A CA -0.834 50.977 52.037 -0.376 0.000 0.690 77 A CB 1.273 19.512 19.000 -1.269 0.000 1.287 77 A HN 0.528 nan 8.150 nan 0.000 0.402 78 K N 1.466 121.771 120.400 -0.159 0.000 2.218 78 K HA 0.480 4.800 4.320 0.000 0.000 0.276 78 K C -0.900 175.599 176.600 -0.169 0.000 1.022 78 K CA -0.328 55.892 56.287 -0.111 0.000 0.946 78 K CB 0.922 33.396 32.500 -0.044 0.000 1.000 78 K HN 0.400 nan 8.250 nan 0.000 0.468 79 V N 5.174 124.996 119.914 -0.153 0.000 2.352 79 V HA 0.048 4.168 4.120 0.000 0.000 0.253 79 V C 1.097 177.061 176.094 -0.215 0.000 1.083 79 V CA 0.286 62.477 62.300 -0.181 0.000 0.993 79 V CB 0.158 31.908 31.823 -0.121 0.000 1.111 79 V HN 0.992 nan 8.190 nan 0.000 0.490 80 A N 4.502 127.097 122.820 -0.374 0.000 1.968 80 A HA 0.561 4.881 4.320 0.000 0.000 0.217 80 A C 1.089 178.479 177.584 -0.323 0.000 1.169 80 A CA 1.269 52.991 52.037 -0.525 0.000 0.638 80 A CB 0.064 18.208 19.000 -1.427 0.000 0.812 80 A HN 1.308 nan 8.150 nan 0.000 0.446 81 A N -2.113 120.557 122.820 -0.250 0.000 2.489 81 A HA 0.597 4.917 4.320 0.000 0.000 0.293 81 A C -1.532 176.001 177.584 -0.084 0.000 1.004 81 A CA -0.431 51.522 52.037 -0.139 0.000 0.626 81 A CB 0.120 19.046 19.000 -0.124 0.000 1.345 81 A HN 0.324 nan 8.150 nan 0.000 0.447 82 I N 1.059 121.613 120.570 -0.026 0.000 2.468 82 I HA 0.405 4.575 4.170 0.000 0.000 0.285 82 I C -0.522 175.625 176.117 0.051 0.000 1.039 82 I CA -0.003 61.307 61.300 0.015 0.000 1.074 82 I CB 1.861 39.868 38.000 0.012 0.000 1.228 82 I HN 0.792 nan 8.210 nan 0.000 0.436 83 E N 4.439 124.690 120.200 0.084 0.000 2.320 83 E HA 0.296 4.646 4.350 0.000 0.000 0.264 83 E C -1.510 175.141 176.600 0.084 0.000 0.923 83 E CA -0.907 55.553 56.400 0.100 0.000 0.796 83 E CB 2.677 32.468 29.700 0.152 0.000 1.262 83 E HN 0.413 nan 8.360 nan 0.000 0.428 84 Y N 1.686 121.952 120.300 -0.058 0.000 2.402 84 Y HA 0.114 4.664 4.550 0.000 0.000 0.333 84 Y C -0.604 175.228 175.900 -0.114 0.000 1.076 84 Y CA 0.056 58.104 58.100 -0.086 0.000 1.299 84 Y CB 0.671 39.029 38.460 -0.170 0.000 1.197 84 Y HN 0.336 nan 8.280 nan 0.000 0.517 85 D N 8.981 129.133 120.400 -0.413 0.000 2.440 85 D HA 0.253 4.893 4.640 0.000 0.000 0.239 85 D C -2.075 173.953 176.300 -0.453 0.000 1.084 85 D CA -2.619 51.175 54.000 -0.343 0.000 0.843 85 D CB 1.951 42.559 40.800 -0.321 0.000 1.097 85 D HN 0.360 nan 8.370 nan 0.000 0.531 86 P HA -0.016 nan 4.420 nan 0.000 0.234 86 P C 0.043 177.322 177.300 -0.034 0.000 1.167 86 P CA 0.366 63.436 63.100 -0.051 0.000 0.763 86 P CB 0.443 32.225 31.700 0.137 0.000 0.835 87 N N 0.638 119.303 118.700 -0.059 0.000 2.321 87 N HA 0.092 4.832 4.740 0.000 0.000 0.242 87 N C 0.593 176.102 175.510 -0.002 0.000 1.141 87 N CA 0.055 53.119 53.050 0.023 0.000 0.864 87 N CB 0.803 39.361 38.487 0.117 0.000 1.100 87 N HN 0.439 nan 8.380 nan 0.000 0.510 88 R N -2.264 118.189 120.500 -0.079 0.000 2.741 88 R HA 0.275 4.615 4.340 0.000 0.000 0.276 88 R C -0.056 176.142 176.300 -0.170 0.000 1.028 88 R CA -0.604 55.443 56.100 -0.088 0.000 0.865 88 R CB 0.062 30.326 30.300 -0.061 0.000 1.268 88 R HN -0.141 nan 8.270 nan 0.000 0.475 89 S N -0.114 115.448 115.700 -0.230 0.000 2.458 89 S HA 0.168 4.638 4.470 0.000 0.000 0.223 89 S C 1.182 175.609 174.600 -0.289 0.000 1.019 89 S CA 0.232 58.167 58.200 -0.443 0.000 0.937 89 S CB -0.021 62.671 63.200 -0.846 0.000 0.788 89 S HN 0.752 nan 8.310 nan 0.000 0.511 90 A N 2.733 125.437 122.820 -0.193 0.000 2.406 90 A HA 0.436 4.756 4.320 0.000 0.000 0.243 90 A C 0.560 178.064 177.584 -0.132 0.000 1.082 90 A CA -0.315 51.644 52.037 -0.130 0.000 0.786 90 A CB 0.252 19.201 19.000 -0.085 0.000 1.029 90 A HN 0.329 nan 8.150 nan 0.000 0.495 91 R N -0.296 120.151 120.500 -0.087 0.000 2.536 91 R HA 0.482 4.822 4.340 0.000 0.000 0.279 91 R C -0.803 175.461 176.300 -0.059 0.000 1.001 91 R CA -0.581 55.475 56.100 -0.072 0.000 1.027 91 R CB 0.968 31.265 30.300 -0.006 0.000 1.096 91 R HN 0.676 nan 8.270 nan 0.000 0.502 92 I N -1.113 119.428 120.570 -0.048 0.000 2.525 92 I HA 0.611 4.781 4.170 0.000 0.000 0.301 92 I C -0.118 176.051 176.117 0.088 0.000 0.992 92 I CA -1.273 60.026 61.300 -0.001 0.000 1.162 92 I CB 1.565 39.516 38.000 -0.083 0.000 1.332 92 I HN 0.557 nan 8.210 nan 0.000 0.458 93 A N 5.674 128.547 122.820 0.088 0.000 2.317 93 A HA 0.689 5.009 4.320 0.000 0.000 0.327 93 A C -0.631 176.951 177.584 -0.005 0.000 1.178 93 A CA -0.728 51.331 52.037 0.038 0.000 0.817 93 A CB 0.952 19.945 19.000 -0.012 0.000 1.189 93 A HN 0.903 nan 8.150 nan 0.000 0.489 94 L N 3.631 124.763 121.223 -0.153 0.000 2.265 94 L HA 0.427 4.767 4.340 0.000 0.000 0.288 94 L C -1.112 175.554 176.870 -0.339 0.000 1.058 94 L CA -0.361 54.236 54.840 -0.406 0.000 0.809 94 L CB 0.529 42.322 42.059 -0.443 0.000 1.179 94 L HN 0.640 nan 8.230 nan 0.000 0.429 95 L N 4.940 125.990 121.223 -0.288 0.000 2.295 95 L HA 0.347 4.687 4.340 0.000 0.000 0.285 95 L C -0.799 176.004 176.870 -0.112 0.000 1.035 95 L CA -0.849 53.829 54.840 -0.270 0.000 0.806 95 L CB 1.312 43.182 42.059 -0.315 0.000 1.214 95 L HN 0.509 nan 8.230 nan 0.000 0.426 96 H N 2.808 121.728 119.070 -0.249 0.000 2.623 96 H HA 0.323 4.879 4.556 0.000 0.000 0.299 96 H C -0.792 174.425 175.328 -0.185 0.000 1.052 96 H CA -0.698 55.260 56.048 -0.150 0.000 1.231 96 H CB 0.412 30.109 29.762 -0.108 0.000 1.389 96 H HN 0.276 nan 8.280 nan 0.000 0.469 97 Y N 1.478 121.807 120.300 0.049 0.000 2.304 97 Y HA -0.020 4.530 4.550 0.000 0.000 0.327 97 Y C 1.939 177.837 175.900 -0.003 0.000 1.209 97 Y CA -0.338 57.769 58.100 0.011 0.000 1.299 97 Y CB 1.026 39.480 38.460 -0.010 0.000 1.249 97 Y HN 0.428 nan 8.280 nan 0.000 0.519 98 V N -1.204 118.804 119.914 0.156 0.000 2.407 98 V HA -0.247 3.873 4.120 0.000 0.000 0.248 98 V C 1.667 177.803 176.094 0.071 0.000 1.055 98 V CA 2.076 64.425 62.300 0.081 0.000 1.049 98 V CB -0.509 31.354 31.823 0.065 0.000 0.662 98 V HN 0.869 nan 8.190 nan 0.000 0.455 99 D N 1.089 121.550 120.400 0.100 0.000 2.292 99 D HA -0.035 4.605 4.640 0.000 0.000 0.205 99 D C 1.770 178.084 176.300 0.025 0.000 0.994 99 D CA 2.416 56.443 54.000 0.046 0.000 0.897 99 D CB -0.374 40.434 40.800 0.014 0.000 0.907 99 D HN 0.816 nan 8.370 nan 0.000 0.467 100 G N -0.056 108.771 108.800 0.046 0.000 2.850 100 G HA2 -0.317 3.643 3.960 0.000 0.000 0.207 100 G HA3 -0.317 3.643 3.960 0.000 0.000 0.207 100 G C 0.226 175.132 174.900 0.011 0.000 1.302 100 G CA 0.285 45.385 45.100 -0.000 0.000 0.832 100 G HN 0.661 nan 8.290 nan 0.000 0.543 101 E N 2.015 122.225 120.200 0.018 0.000 2.508 101 E HA 0.371 4.721 4.350 0.000 0.000 0.266 101 E C -0.049 176.634 176.600 0.138 0.000 1.010 101 E CA 0.592 57.003 56.400 0.019 0.000 0.955 101 E CB 0.269 29.931 29.700 -0.063 0.000 0.946 101 E HN 0.504 nan 8.360 nan 0.000 0.454 102 K N 3.280 123.735 120.400 0.093 0.000 2.324 102 K HA 0.491 4.811 4.320 0.000 0.000 0.253 102 K C -0.574 176.077 176.600 0.084 0.000 0.932 102 K CA -0.915 55.448 56.287 0.127 0.000 0.799 102 K CB 1.669 34.200 32.500 0.051 0.000 1.154 102 K HN 0.577 nan 8.250 nan 0.000 0.425 103 R N 1.340 121.893 120.500 0.088 0.000 2.795 103 R HA 0.386 4.726 4.340 0.000 0.000 0.268 103 R C -1.230 175.029 176.300 -0.068 0.000 1.041 103 R CA -1.025 55.093 56.100 0.029 0.000 0.927 103 R CB 0.600 30.946 30.300 0.076 0.000 1.235 103 R HN 0.401 nan 8.270 nan 0.000 0.463 104 Y N 0.395 120.659 120.300 -0.061 0.000 2.341 104 Y HA 0.428 4.978 4.550 0.000 0.000 0.337 104 Y C 0.291 176.108 175.900 -0.139 0.000 1.014 104 Y CA -0.910 57.128 58.100 -0.104 0.000 1.111 104 Y CB 1.655 40.029 38.460 -0.144 0.000 1.194 104 Y HN 0.488 nan 8.280 nan 0.000 0.462 105 I N 4.833 125.431 120.570 0.045 0.000 2.577 105 I HA 0.363 4.533 4.170 0.000 0.000 0.305 105 I C -0.468 175.644 176.117 -0.010 0.000 0.986 105 I CA -1.137 60.157 61.300 -0.009 0.000 1.189 105 I CB 0.977 38.992 38.000 0.026 0.000 1.355 105 I HN 0.552 nan 8.210 nan 0.000 0.476 106 I N 7.554 128.108 120.570 -0.026 0.000 2.494 106 I HA 0.281 4.451 4.170 0.000 0.000 0.289 106 I C 0.027 176.160 176.117 0.027 0.000 1.106 106 I CA -0.115 61.188 61.300 0.005 0.000 1.369 106 I CB -0.043 38.001 38.000 0.072 0.000 1.410 106 I HN 0.789 nan 8.210 nan 0.000 0.523 107 A N 10.500 133.316 122.820 -0.006 0.000 2.545 107 A HA 0.379 4.699 4.320 0.000 0.000 0.253 107 A C -2.305 175.236 177.584 -0.072 0.000 1.074 107 A CA -0.780 51.250 52.037 -0.012 0.000 0.760 107 A CB -0.723 18.273 19.000 -0.008 0.000 1.005 107 A HN 0.706 nan 8.150 nan 0.000 0.506 108 P HA 0.241 nan 4.420 nan 0.000 0.282 108 P C -0.952 176.323 177.300 -0.042 0.000 1.259 108 P CA -0.548 62.476 63.100 -0.127 0.000 0.826 108 P CB 0.966 32.718 31.700 0.087 0.000 1.064 109 D N -0.067 120.309 120.400 -0.041 0.000 2.325 109 D HA 0.366 5.006 4.640 0.000 0.000 0.251 109 D C 1.304 177.610 176.300 0.011 0.000 1.196 109 D CA 0.999 54.992 54.000 -0.012 0.000 0.866 109 D CB -0.377 40.416 40.800 -0.011 0.000 1.101 109 D HN 0.680 nan 8.370 nan 0.000 0.476 110 G N 3.948 112.755 108.800 0.011 0.000 2.352 110 G HA2 -0.200 3.760 3.960 0.000 0.000 0.204 110 G HA3 -0.200 3.760 3.960 0.000 0.000 0.204 110 G C 0.336 175.244 174.900 0.014 0.000 1.004 110 G CA -0.181 44.928 45.100 0.015 0.000 0.648 110 G HN 0.562 nan 8.290 nan 0.000 0.491 111 L N 1.404 122.636 121.223 0.015 0.000 2.653 111 L HA 0.199 4.539 4.340 0.000 0.000 0.288 111 L C 0.303 177.173 176.870 -0.000 0.000 1.243 111 L CA 1.442 56.288 54.840 0.009 0.000 0.906 111 L CB 0.527 42.592 42.059 0.010 0.000 1.154 111 L HN 0.559 nan 8.230 nan 0.000 0.498 112 Q N 2.102 121.898 119.800 -0.007 0.000 2.394 112 Q HA 0.427 4.767 4.340 0.000 0.000 0.273 112 Q C -0.680 175.304 176.000 -0.027 0.000 1.089 112 Q CA -0.693 55.103 55.803 -0.012 0.000 0.812 112 Q CB 2.485 31.218 28.738 -0.007 0.000 1.353 112 Q HN 0.448 nan 8.270 nan 0.000 0.438 113 V N 1.680 121.576 119.914 -0.029 0.000 2.673 113 V HA 0.313 4.433 4.120 0.000 0.000 0.303 113 V C 1.380 177.448 176.094 -0.043 0.000 1.046 113 V CA 1.484 63.756 62.300 -0.047 0.000 1.126 113 V CB 0.158 31.957 31.823 -0.040 0.000 0.934 113 V HN 1.071 nan 8.190 nan 0.000 0.487 114 G N 2.721 111.486 108.800 -0.058 0.000 2.234 114 G HA2 -0.247 3.713 3.960 0.000 0.000 0.235 114 G HA3 -0.247 3.713 3.960 0.000 0.000 0.235 114 G C 0.353 175.228 174.900 -0.041 0.000 0.997 114 G CA 0.351 45.424 45.100 -0.044 0.000 0.623 114 G HN 0.881 nan 8.290 nan 0.000 0.514 115 Q N 0.659 120.433 119.800 -0.043 0.000 2.373 115 Q HA 0.543 4.883 4.340 0.000 0.000 0.255 115 Q C 0.304 176.276 176.000 -0.048 0.000 0.980 115 Q CA -0.052 55.730 55.803 -0.035 0.000 0.882 115 Q CB 0.543 29.265 28.738 -0.027 0.000 1.249 115 Q HN 0.484 nan 8.270 nan 0.000 0.438 116 Q N 1.351 121.130 119.800 -0.036 0.000 2.221 116 Q HA 0.631 4.971 4.340 0.000 0.000 0.242 116 Q C -1.631 174.345 176.000 -0.040 0.000 0.940 116 Q CA -0.558 55.219 55.803 -0.044 0.000 0.896 116 Q CB 1.771 30.495 28.738 -0.024 0.000 1.226 116 Q HN 0.515 nan 8.270 nan 0.000 0.463 117 V N 2.416 122.298 119.914 -0.053 0.000 3.147 117 V HA 0.771 4.891 4.120 0.000 0.000 0.299 117 V C -1.660 174.428 176.094 -0.009 0.000 1.302 117 V CA -0.466 61.816 62.300 -0.030 0.000 1.015 117 V CB 2.419 34.214 31.823 -0.047 0.000 1.086 117 V HN 0.639 nan 8.190 nan 0.000 0.437 118 V N 2.679 122.619 119.914 0.044 0.000 3.278 118 V HA 0.966 5.086 4.120 0.000 0.000 0.288 118 V C -1.297 174.874 176.094 0.127 0.000 1.514 118 V CA 0.271 62.630 62.300 0.098 0.000 1.051 118 V CB 2.297 34.173 31.823 0.088 0.000 1.163 118 V HN 1.802 nan 8.190 nan 0.000 0.458 119 A N 1.727 124.649 122.820 0.169 0.000 2.454 119 A HA 1.084 5.404 4.320 0.000 0.000 0.302 119 A C 0.028 177.766 177.584 0.255 0.000 1.079 119 A CA -0.004 52.172 52.037 0.231 0.000 0.731 119 A CB 1.692 20.849 19.000 0.261 0.000 1.299 119 A HN 2.723 nan 8.150 nan 0.000 0.413 120 G N 0.293 109.305 108.800 0.352 0.000 2.339 120 G HA2 0.320 4.280 3.960 0.000 0.000 0.381 120 G HA3 0.320 4.280 3.960 0.000 0.000 0.381 120 G C -2.872 172.110 174.900 0.136 0.000 1.400 120 G CA -0.008 45.268 45.100 0.293 0.000 1.002 120 G HN 0.431 nan 8.290 nan 0.000 0.633 121 P HA 0.050 nan 4.420 nan 0.000 0.217 121 P C 1.537 178.730 177.300 -0.179 0.000 1.151 121 P CA 1.589 64.582 63.100 -0.178 0.000 0.828 121 P CB -0.046 31.306 31.700 -0.580 0.000 0.788 122 D N 0.166 120.500 120.400 -0.110 0.000 2.357 122 D HA -0.127 4.513 4.640 0.000 0.000 0.216 122 D C 0.600 176.885 176.300 -0.025 0.000 0.973 122 D CA 0.371 54.329 54.000 -0.070 0.000 0.912 122 D CB -0.579 40.203 40.800 -0.031 0.000 0.900 122 D HN 0.072 nan 8.370 nan 0.000 0.501 123 A N 2.252 125.075 122.820 0.005 0.000 2.488 123 A HA 0.311 4.631 4.320 0.000 0.000 0.249 123 A C -1.963 175.634 177.584 0.022 0.000 1.083 123 A CA -1.116 50.940 52.037 0.032 0.000 0.768 123 A CB -0.024 19.016 19.000 0.066 0.000 1.017 123 A HN 0.095 nan 8.150 nan 0.000 0.496 124 P HA -0.016 nan 4.420 nan 0.000 0.265 124 P C -0.088 177.228 177.300 0.027 0.000 1.187 124 P CA -0.035 63.077 63.100 0.020 0.000 0.766 124 P CB 0.367 32.079 31.700 0.019 0.000 0.820 125 I N 2.424 123.010 120.570 0.026 0.000 2.546 125 I HA 0.103 4.273 4.170 0.000 0.000 0.275 125 I C 1.079 177.213 176.117 0.029 0.000 1.032 125 I CA 0.734 62.052 61.300 0.030 0.000 2.040 125 I CB -1.627 36.391 38.000 0.029 0.000 1.464 125 I HN 0.422 nan 8.210 nan 0.000 0.865 126 Q N 1.169 120.988 119.800 0.031 0.000 2.399 126 Q HA 0.410 4.750 4.340 0.000 0.000 0.276 126 Q C -0.693 175.331 176.000 0.040 0.000 1.098 126 Q CA -0.695 55.127 55.803 0.032 0.000 0.827 126 Q CB 3.250 32.003 28.738 0.026 0.000 1.386 126 Q HN 0.112 nan 8.270 nan 0.000 0.443 127 V N 2.145 122.086 119.914 0.044 0.000 2.720 127 V HA 0.065 4.185 4.120 0.000 0.000 0.307 127 V C 1.268 177.400 176.094 0.064 0.000 1.071 127 V CA 2.464 64.801 62.300 0.062 0.000 1.199 127 V CB 0.521 32.379 31.823 0.060 0.000 0.900 127 V HN 1.120 nan 8.190 nan 0.000 0.494 128 G N 4.013 112.868 108.800 0.092 0.000 2.175 128 G HA2 -0.217 3.743 3.960 0.000 0.000 0.244 128 G HA3 -0.217 3.743 3.960 0.000 0.000 0.244 128 G C 0.069 175.010 174.900 0.068 0.000 0.982 128 G CA 0.092 45.245 45.100 0.088 0.000 0.641 128 G HN 0.665 nan 8.290 nan 0.000 0.527 129 N N 0.848 119.584 118.700 0.061 0.000 2.487 129 N HA 0.733 5.473 4.740 0.000 0.000 0.292 129 N C 0.087 175.646 175.510 0.082 0.000 1.108 129 N CA 0.532 53.624 53.050 0.071 0.000 0.956 129 N CB 1.701 40.225 38.487 0.061 0.000 1.176 129 N HN 0.779 nan 8.380 nan 0.000 0.484 130 A N 1.403 124.308 122.820 0.142 0.000 2.350 130 A HA 0.843 5.163 4.320 0.000 0.000 0.324 130 A C -1.051 176.677 177.584 0.239 0.000 1.118 130 A CA -0.343 51.821 52.037 0.211 0.000 0.783 130 A CB 0.402 19.588 19.000 0.309 0.000 1.236 130 A HN 0.517 nan 8.150 nan 0.000 0.457 131 L N 1.460 122.689 121.223 0.011 0.000 2.540 131 L HA 0.551 4.891 4.340 0.000 0.000 0.256 131 L C -2.742 173.607 176.870 -0.867 0.000 1.001 131 L CA -1.469 53.147 54.840 -0.374 0.000 0.843 131 L CB 2.484 44.486 42.059 -0.096 0.000 1.436 131 L HN 0.367 nan 8.230 nan 0.000 0.410 132 P HA 0.281 nan 4.420 nan 0.000 0.275 132 P C 0.849 177.959 177.300 -0.316 0.000 1.227 132 P CA -0.330 62.408 63.100 -0.604 0.000 0.781 132 P CB 0.660 32.147 31.700 -0.356 0.000 0.906 133 L N 2.085 123.174 121.223 -0.223 0.000 2.051 133 L HA -0.293 4.047 4.340 0.000 0.000 0.214 133 L C 2.468 179.185 176.870 -0.256 0.000 1.076 133 L CA 1.798 56.537 54.840 -0.169 0.000 0.758 133 L CB -0.661 41.337 42.059 -0.102 0.000 0.890 133 L HN 0.480 nan 8.230 nan 0.000 0.433 134 R N -0.322 119.915 120.500 -0.438 0.000 2.224 134 R HA -0.249 4.091 4.340 0.000 0.000 0.255 134 R C 1.782 177.744 176.300 -0.562 0.000 1.130 134 R CA 2.292 57.982 56.100 -0.684 0.000 0.957 134 R CB -0.568 28.891 30.300 -1.401 0.000 0.907 134 R HN 0.329 nan 8.270 nan 0.000 0.446 135 F N -0.497 119.402 119.950 -0.085 0.000 2.664 135 F HA 0.260 4.787 4.527 0.000 0.000 0.303 135 F C 0.192 175.957 175.800 -0.059 0.000 1.092 135 F CA -0.709 57.250 58.000 -0.067 0.000 1.305 135 F CB 0.420 39.376 39.000 -0.073 0.000 1.054 135 F HN -0.144 nan 8.300 nan 0.000 0.565 136 I N 2.336 122.920 120.570 0.024 0.000 2.342 136 I HA 0.241 4.411 4.170 0.000 0.000 0.291 136 I C -2.230 173.893 176.117 0.011 0.000 1.010 136 I CA -2.254 59.056 61.300 0.016 0.000 1.308 136 I CB 0.383 38.375 38.000 -0.013 0.000 1.400 136 I HN -0.213 nan 8.210 nan 0.000 0.488 137 P HA -0.046 nan 4.420 nan 0.000 0.260 137 P C -0.071 177.235 177.300 0.010 0.000 1.185 137 P CA 0.006 63.118 63.100 0.020 0.000 0.763 137 P CB 0.270 31.984 31.700 0.023 0.000 0.776 138 V N 4.172 124.089 119.914 0.005 0.000 2.953 138 V HA 0.164 4.284 4.120 0.000 0.000 0.304 138 V C 1.551 177.651 176.094 0.009 0.000 1.138 138 V CA 1.967 64.269 62.300 0.004 0.000 1.266 138 V CB -0.254 31.570 31.823 0.001 0.000 0.923 138 V HN 0.998 nan 8.190 nan 0.000 0.505 139 G N 3.426 112.232 108.800 0.011 0.000 2.199 139 G HA2 -0.243 3.716 3.960 0.000 0.000 0.254 139 G HA3 -0.243 3.716 3.960 0.000 0.000 0.254 139 G C 0.332 175.243 174.900 0.018 0.000 0.982 139 G CA 0.658 45.766 45.100 0.014 0.000 0.632 139 G HN 1.847 nan 8.290 nan 0.000 0.529 140 T N -0.472 114.093 114.554 0.019 0.000 2.897 140 T HA 0.653 5.003 4.350 0.000 0.000 0.294 140 T C 0.814 175.532 174.700 0.030 0.000 1.004 140 T CA -0.116 61.998 62.100 0.024 0.000 1.106 140 T CB 2.166 71.048 68.868 0.024 0.000 0.949 140 T HN 1.672 nan 8.240 nan 0.000 0.520 141 V N 0.901 120.839 119.914 0.040 0.000 3.083 141 V HA 0.852 4.972 4.120 0.000 0.000 0.306 141 V C -0.094 176.040 176.094 0.066 0.000 1.077 141 V CA -0.655 61.676 62.300 0.053 0.000 1.073 141 V CB 1.005 32.863 31.823 0.059 0.000 1.081 141 V HN 0.916 nan 8.190 nan 0.000 0.474 142 V N 3.752 123.718 119.914 0.087 0.000 2.963 142 V HA 0.461 4.581 4.120 0.000 0.000 0.272 142 V C -0.842 175.322 176.094 0.116 0.000 1.559 142 V CA -0.213 62.126 62.300 0.065 0.000 0.959 142 V CB 1.952 33.788 31.823 0.022 0.000 1.202 142 V HN 1.513 nan 8.190 nan 0.000 0.447 143 H N 2.282 121.390 119.070 0.063 0.000 3.043 143 H HA 0.814 5.370 4.556 0.000 0.000 0.302 143 H C 0.266 175.651 175.328 0.094 0.000 1.506 143 H CA -0.409 55.681 56.048 0.069 0.000 1.282 143 H CB 1.902 31.705 29.762 0.067 0.000 1.914 143 H HN 1.938 nan 8.280 nan 0.000 0.625 144 A N 0.082 123.054 122.820 0.253 0.000 2.519 144 A HA -0.105 4.215 4.320 0.000 0.000 0.297 144 A C -0.555 177.094 177.584 0.109 0.000 1.472 144 A CA 0.742 52.909 52.037 0.216 0.000 0.739 144 A CB -2.491 16.658 19.000 0.248 0.000 1.096 144 A HN 0.473 nan 8.150 nan 0.000 0.414 145 V N 2.176 122.144 119.914 0.090 0.000 2.334 145 V HA 0.263 4.383 4.120 0.000 0.000 0.281 145 V C 0.874 177.018 176.094 0.082 0.000 1.016 145 V CA -0.704 61.645 62.300 0.081 0.000 0.832 145 V CB 1.296 33.155 31.823 0.060 0.000 0.999 145 V HN 0.676 nan 8.190 nan 0.000 0.439 146 E N 2.527 122.804 120.200 0.129 0.000 2.521 146 E HA -0.062 4.288 4.350 0.000 0.000 0.270 146 E C 0.416 177.058 176.600 0.070 0.000 1.082 146 E CA 0.258 56.731 56.400 0.121 0.000 0.997 146 E CB 1.036 30.849 29.700 0.189 0.000 0.990 146 E HN 0.571 nan 8.360 nan 0.000 0.458 147 L N 0.747 121.996 121.223 0.043 0.000 2.588 147 L HA 0.166 4.506 4.340 0.000 0.000 0.194 147 L C 0.214 177.088 176.870 0.007 0.000 1.070 147 L CA 0.471 55.324 54.840 0.022 0.000 0.852 147 L CB 0.570 42.630 42.059 0.002 0.000 1.199 147 L HN 0.409 nan 8.230 nan 0.000 0.486 148 E N 1.755 121.945 120.200 -0.017 0.000 2.242 148 E HA 0.300 4.650 4.350 0.000 0.000 0.275 148 E C -2.398 174.159 176.600 -0.071 0.000 1.002 148 E CA -2.324 54.041 56.400 -0.059 0.000 0.841 148 E CB 0.861 30.517 29.700 -0.072 0.000 1.109 148 E HN 0.109 nan 8.360 nan 0.000 0.394 149 P HA 0.056 nan 4.420 nan 0.000 0.279 149 P C -0.422 176.738 177.300 -0.233 0.000 1.239 149 P CA -0.148 62.835 63.100 -0.195 0.000 0.789 149 P CB 0.788 32.285 31.700 -0.338 0.000 0.933 150 K N 0.591 120.790 120.400 -0.334 0.000 3.548 150 K HA -0.160 4.160 4.320 0.000 0.000 0.296 150 K C 0.640 177.326 176.600 0.143 0.000 1.324 150 K CA 1.112 57.092 56.287 -0.512 0.000 0.976 150 K CB -1.852 30.359 32.500 -0.481 0.000 1.294 150 K HN 0.547 nan 8.250 nan 0.000 0.464 151 K N 0.868 121.352 120.400 0.140 0.000 2.374 151 K HA 0.189 4.509 4.320 0.000 0.000 0.196 151 K C 0.612 177.324 176.600 0.187 0.000 1.023 151 K CA 0.613 56.987 56.287 0.146 0.000 1.103 151 K CB 0.749 33.278 32.500 0.048 0.000 0.848 151 K HN 0.462 nan 8.250 nan 0.000 0.528 152 G N 0.870 109.856 108.800 0.310 0.000 2.712 152 G HA2 -0.109 3.851 3.960 0.000 0.000 0.686 152 G HA3 -0.109 3.851 3.960 0.000 0.000 0.686 152 G C -0.403 174.571 174.900 0.124 0.000 1.321 152 G CA -0.713 44.516 45.100 0.216 0.000 0.813 152 G HN 0.264 nan 8.290 nan 0.000 0.599 153 A N 0.522 123.405 122.820 0.106 0.000 2.483 153 A HA 0.682 5.002 4.320 0.000 0.000 0.238 153 A C 1.167 178.636 177.584 -0.193 0.000 1.070 153 A CA 1.452 53.500 52.037 0.018 0.000 0.770 153 A CB 0.449 19.531 19.000 0.135 0.000 1.008 153 A HN 1.194 nan 8.150 nan 0.000 0.497 154 K N -0.200 120.127 120.400 -0.122 0.000 2.563 154 K HA 0.164 4.484 4.320 0.000 0.000 0.189 154 K C -0.869 175.686 176.600 -0.075 0.000 1.803 154 K CA -0.301 55.901 56.287 -0.140 0.000 1.139 154 K CB 0.172 32.623 32.500 -0.083 0.000 1.648 154 K HN 0.467 nan 8.250 nan 0.000 0.583 155 L N 1.139 122.351 121.223 -0.019 0.000 2.344 155 L HA 0.559 4.899 4.340 0.000 0.000 0.272 155 L C 0.005 176.903 176.870 0.046 0.000 1.035 155 L CA -0.572 54.275 54.840 0.012 0.000 0.807 155 L CB 0.841 42.917 42.059 0.027 0.000 1.237 155 L HN 0.284 nan 8.230 nan 0.000 0.442 156 A N 3.018 125.869 122.820 0.052 0.000 1.900 156 A HA -0.212 4.108 4.320 0.000 0.000 0.251 156 A C 0.832 178.484 177.584 0.113 0.000 1.334 156 A CA 1.216 53.303 52.037 0.083 0.000 0.728 156 A CB -1.142 17.928 19.000 0.116 0.000 1.197 156 A HN 0.831 nan 8.150 nan 0.000 0.278 157 R N 0.699 121.240 120.500 0.068 0.000 2.539 157 R HA 0.433 4.773 4.340 0.000 0.000 0.342 157 R C 1.563 177.880 176.300 0.029 0.000 0.941 157 R CA 0.417 56.571 56.100 0.090 0.000 1.146 157 R CB 0.083 30.446 30.300 0.105 0.000 1.541 157 R HN 0.935 nan 8.270 nan 0.000 0.525 158 A N 1.965 124.786 122.820 0.002 0.000 2.016 158 A HA 0.509 4.829 4.320 0.000 0.000 0.217 158 A C 0.845 178.375 177.584 -0.090 0.000 1.162 158 A CA 0.960 52.977 52.037 -0.033 0.000 0.662 158 A CB 0.149 19.143 19.000 -0.010 0.000 0.812 158 A HN 0.433 nan 8.150 nan 0.000 0.450 159 A N -3.385 119.392 122.820 -0.072 0.000 2.337 159 A HA 0.515 4.835 4.320 0.000 0.000 0.659 159 A C 1.168 178.739 177.584 -0.023 0.000 0.140 159 A CA 0.327 52.316 52.037 -0.080 0.000 0.111 159 A CB -1.372 17.532 19.000 -0.161 0.000 3.809 159 A HN 2.248 nan 8.150 nan 0.000 0.533 160 G N 1.391 110.177 108.800 -0.023 0.000 2.200 160 G HA2 0.020 3.980 3.960 0.000 0.000 0.268 160 G HA3 0.020 3.980 3.960 0.000 0.000 0.268 160 G C 1.128 176.033 174.900 0.008 0.000 0.986 160 G CA 1.912 47.011 45.100 -0.001 0.000 0.677 160 G HN 2.678 nan 8.290 nan 0.000 0.532 161 T N -0.127 114.428 114.554 0.002 0.000 2.856 161 T HA 0.649 4.999 4.350 0.000 0.000 0.292 161 T C 0.540 175.262 174.700 0.036 0.000 0.980 161 T CA 0.923 63.036 62.100 0.022 0.000 1.091 161 T CB 1.191 70.072 68.868 0.022 0.000 0.936 161 T HN 1.477 nan 8.240 nan 0.000 0.503 162 S N 2.497 118.229 115.700 0.054 0.000 2.794 162 S HA 0.906 5.376 4.470 0.000 0.000 0.299 162 S C -1.138 173.506 174.600 0.074 0.000 1.179 162 S CA -0.543 57.706 58.200 0.082 0.000 0.838 162 S CB 1.466 64.709 63.200 0.072 0.000 1.206 162 S HN 1.521 nan 8.310 nan 0.000 0.523 163 A N 0.670 123.537 122.820 0.077 0.000 2.500 163 A HA 0.632 4.952 4.320 0.000 0.000 0.291 163 A C -1.099 176.515 177.584 0.049 0.000 1.048 163 A CA -0.482 51.589 52.037 0.058 0.000 0.791 163 A CB 1.327 20.362 19.000 0.059 0.000 1.309 163 A HN 0.865 nan 8.150 nan 0.000 0.397 164 Q N 2.873 122.696 119.800 0.038 0.000 2.257 164 Q HA 0.507 4.847 4.340 0.000 0.000 0.255 164 Q C -0.563 175.452 176.000 0.025 0.000 0.920 164 Q CA -0.722 55.100 55.803 0.032 0.000 0.927 164 Q CB 0.691 29.446 28.738 0.028 0.000 1.229 164 Q HN 0.674 nan 8.270 nan 0.000 0.433 165 I N 4.190 124.772 120.570 0.020 0.000 2.581 165 I HA -0.072 4.098 4.170 0.000 0.000 0.285 165 I C 0.686 176.810 176.117 0.012 0.000 1.129 165 I CA 0.486 61.794 61.300 0.013 0.000 1.397 165 I CB 0.863 38.866 38.000 0.005 0.000 1.399 165 I HN 0.844 nan 8.210 nan 0.000 0.537 166 Q N 4.389 124.197 119.800 0.012 0.000 2.402 166 Q HA 0.285 4.625 4.340 0.000 0.000 0.206 166 Q C 0.479 176.484 176.000 0.007 0.000 0.919 166 Q CA 0.481 56.290 55.803 0.011 0.000 0.923 166 Q CB 0.734 29.480 28.738 0.013 0.000 1.048 166 Q HN 0.967 nan 8.270 nan 0.000 0.515 167 G N -0.515 108.288 108.800 0.004 0.000 2.326 167 G HA2 0.057 4.017 3.960 0.000 0.000 0.413 167 G HA3 0.057 4.017 3.960 0.000 0.000 0.413 167 G C -1.464 173.435 174.900 -0.001 0.000 1.444 167 G CA -1.051 44.050 45.100 0.001 0.000 1.002 167 G HN 0.054 nan 8.290 nan 0.000 0.649 168 R N -0.155 120.341 120.500 -0.007 0.000 2.758 168 R HA 0.788 5.128 4.340 0.000 0.000 0.265 168 R C -0.738 175.563 176.300 0.001 0.000 1.016 168 R CA -0.859 55.233 56.100 -0.013 0.000 1.040 168 R CB 1.806 32.086 30.300 -0.034 0.000 1.152 168 R HN 0.427 nan 8.270 nan 0.000 0.503 169 E N 0.557 120.763 120.200 0.010 0.000 3.653 169 E HA 0.148 4.498 4.350 0.000 0.000 0.275 169 E C -0.050 176.575 176.600 0.042 0.000 1.139 169 E CA 0.379 56.795 56.400 0.027 0.000 1.227 169 E CB 0.789 30.514 29.700 0.042 0.000 1.277 169 E HN 0.982 nan 8.360 nan 0.000 0.394 170 G N 2.067 110.870 108.800 0.006 0.000 2.527 170 G HA2 -0.327 3.633 3.960 0.000 0.000 0.262 170 G HA3 -0.327 3.633 3.960 0.000 0.000 0.262 170 G C 0.662 175.522 174.900 -0.067 0.000 1.153 170 G CA 0.259 45.356 45.100 -0.005 0.000 0.954 170 G HN 0.353 nan 8.290 nan 0.000 0.552 171 D N 0.191 120.536 120.400 -0.091 0.000 2.312 171 D HA 0.146 4.786 4.640 0.000 0.000 0.211 171 D C 0.736 176.668 176.300 -0.614 0.000 0.964 171 D CA 1.064 54.855 54.000 -0.348 0.000 0.877 171 D CB 0.003 40.570 40.800 -0.388 0.000 0.924 171 D HN 0.335 nan 8.370 nan 0.000 0.515 172 Y N -0.744 119.402 120.300 -0.257 0.000 2.496 172 Y HA 0.345 4.895 4.550 0.000 0.000 0.331 172 Y C 0.472 176.291 175.900 -0.136 0.000 1.140 172 Y CA -1.148 56.822 58.100 -0.216 0.000 1.166 172 Y CB 1.633 40.040 38.460 -0.088 0.000 1.249 172 Y HN -0.319 nan 8.280 nan 0.000 0.479 173 V N 1.318 121.275 119.914 0.072 0.000 3.096 173 V HA 0.688 4.808 4.120 0.000 0.000 0.319 173 V C -0.916 175.220 176.094 0.071 0.000 1.103 173 V CA -0.958 61.363 62.300 0.036 0.000 1.016 173 V CB 1.853 33.667 31.823 -0.016 0.000 1.090 173 V HN 0.642 nan 8.190 nan 0.000 0.449 174 I N 3.252 123.846 120.570 0.039 0.000 2.389 174 I HA 0.485 4.655 4.170 0.000 0.000 0.288 174 I C -0.402 175.732 176.117 0.029 0.000 0.999 174 I CA -0.207 61.114 61.300 0.036 0.000 1.129 174 I CB 1.523 39.537 38.000 0.024 0.000 1.288 174 I HN 0.506 nan 8.210 nan 0.000 0.444 175 L N 5.375 126.618 121.223 0.033 0.000 2.330 175 L HA 0.612 4.952 4.340 0.000 0.000 0.271 175 L C -0.027 176.859 176.870 0.027 0.000 1.013 175 L CA -0.981 53.877 54.840 0.030 0.000 0.816 175 L CB 1.778 43.857 42.059 0.034 0.000 1.287 175 L HN 0.513 nan 8.230 nan 0.000 0.435 176 R N 2.036 122.551 120.500 0.026 0.000 2.215 176 R HA 0.512 4.852 4.340 0.000 0.000 0.337 176 R C -0.946 175.372 176.300 0.029 0.000 1.010 176 R CA -0.341 55.774 56.100 0.025 0.000 0.871 176 R CB 0.265 30.579 30.300 0.023 0.000 1.134 176 R HN 0.507 nan 8.270 nan 0.000 0.477 177 L N 6.290 127.530 121.223 0.028 0.000 2.472 177 L HA 0.298 4.638 4.340 0.000 0.000 0.260 177 L C -1.306 175.582 176.870 0.030 0.000 1.209 177 L CA -2.117 52.741 54.840 0.031 0.000 0.817 177 L CB 0.465 42.541 42.059 0.027 0.000 1.106 177 L HN 0.511 nan 8.230 nan 0.000 0.479 178 P HA -0.160 nan 4.420 nan 0.000 0.216 178 P C 1.568 178.884 177.300 0.026 0.000 1.150 178 P CA 1.232 64.351 63.100 0.031 0.000 0.843 178 P CB 0.150 31.869 31.700 0.033 0.000 0.787 179 S N -1.462 114.253 115.700 0.024 0.000 2.389 179 S HA -0.160 4.310 4.470 0.000 0.000 0.231 179 S C 1.903 176.515 174.600 0.019 0.000 1.052 179 S CA 1.896 60.109 58.200 0.021 0.000 1.053 179 S CB -1.252 61.959 63.200 0.018 0.000 0.886 179 S HN 0.435 nan 8.310 nan 0.000 0.456 180 G N 0.816 109.628 108.800 0.020 0.000 2.213 180 G HA2 -0.267 3.693 3.960 0.000 0.000 0.226 180 G HA3 -0.267 3.693 3.960 0.000 0.000 0.226 180 G C -0.020 174.890 174.900 0.016 0.000 0.992 180 G CA 0.249 45.359 45.100 0.017 0.000 0.632 180 G HN 0.617 nan 8.290 nan 0.000 0.511 181 E N 0.778 120.988 120.200 0.016 0.000 2.481 181 E HA 0.295 4.645 4.350 0.000 0.000 0.263 181 E C 0.052 176.662 176.600 0.017 0.000 0.992 181 E CA -0.097 56.312 56.400 0.016 0.000 0.938 181 E CB 0.137 29.847 29.700 0.017 0.000 0.933 181 E HN 0.245 nan 8.360 nan 0.000 0.453 182 L N 5.665 126.897 121.223 0.015 0.000 2.294 182 L HA 0.420 4.760 4.340 0.000 0.000 0.283 182 L C -0.039 176.843 176.870 0.020 0.000 1.015 182 L CA -0.370 54.479 54.840 0.016 0.000 0.831 182 L CB 1.103 43.168 42.059 0.010 0.000 1.217 182 L HN 0.667 nan 8.230 nan 0.000 0.420 183 R N 3.588 124.105 120.500 0.028 0.000 2.673 183 R HA 0.388 4.728 4.340 0.000 0.000 0.281 183 R C -1.040 175.287 176.300 0.045 0.000 0.991 183 R CA -0.841 55.283 56.100 0.039 0.000 0.896 183 R CB 2.122 32.446 30.300 0.041 0.000 1.201 183 R HN 0.471 nan 8.270 nan 0.000 0.457 184 K N 3.325 123.757 120.400 0.052 0.000 2.292 184 K HA 0.223 4.543 4.320 0.000 0.000 0.290 184 K C -0.302 176.340 176.600 0.071 0.000 1.083 184 K CA -0.484 55.833 56.287 0.049 0.000 0.918 184 K CB 1.359 33.843 32.500 -0.027 0.000 1.089 184 K HN 0.185 nan 8.250 nan 0.000 0.473 185 V N 2.552 122.554 119.914 0.146 0.000 2.743 185 V HA 0.065 4.185 4.120 0.000 0.000 0.301 185 V C 0.376 176.718 176.094 0.413 0.000 1.057 185 V CA -0.825 61.596 62.300 0.201 0.000 1.006 185 V CB 1.011 32.897 31.823 0.105 0.000 1.024 185 V HN 0.743 nan 8.190 nan 0.000 0.473 186 H N 1.790 120.992 119.070 0.220 0.000 2.790 186 H HA 0.243 4.799 4.556 0.000 0.000 0.358 186 H C 1.342 176.520 175.328 -0.249 0.000 1.103 186 H CA 0.818 56.675 56.048 -0.319 0.000 1.426 186 H CB 1.311 30.804 29.762 -0.449 0.000 1.424 186 H HN 0.747 nan 8.280 nan 0.000 0.599 187 G N 3.086 111.536 108.800 -0.584 0.000 2.476 187 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 187 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 187 G C 1.260 176.120 174.900 -0.067 0.000 1.164 187 G CA 0.652 45.568 45.100 -0.307 0.000 0.768 187 G HN 0.682 nan 8.290 nan 0.000 0.560 188 E N -0.197 120.184 120.200 0.302 0.000 2.338 188 E HA -0.027 4.323 4.350 0.000 0.000 0.197 188 E C 0.982 177.605 176.600 0.039 0.000 1.007 188 E CA -0.030 56.411 56.400 0.068 0.000 0.849 188 E CB -0.415 29.261 29.700 -0.040 0.000 0.774 188 E HN 0.301 nan 8.360 nan 0.000 0.506 189 C N 2.309 121.643 119.300 0.056 0.000 2.648 189 C HA 0.060 4.520 4.460 0.000 0.000 0.415 189 C C 0.900 175.984 174.990 0.156 0.000 1.366 189 C CA -0.792 58.288 59.018 0.104 0.000 1.756 189 C CB -1.565 26.225 27.740 0.082 0.000 2.549 189 C HN 0.162 nan 8.230 nan 0.000 0.597 190 Y N 1.337 121.707 120.300 0.116 0.000 2.335 190 Y HA 0.428 4.978 4.550 0.000 0.000 0.348 190 Y C 0.749 176.710 175.900 0.101 0.000 1.280 190 Y CA 0.831 59.021 58.100 0.149 0.000 1.504 190 Y CB 0.377 38.997 38.460 0.266 0.000 1.366 190 Y HN 0.865 nan 8.280 nan 0.000 0.621 191 A N 0.384 123.313 122.820 0.182 0.000 2.590 191 A HA 0.513 4.832 4.320 0.000 0.000 0.296 191 A C -0.909 176.673 177.584 -0.004 0.000 1.050 191 A CA -0.363 51.709 52.037 0.057 0.000 0.697 191 A CB 0.878 19.881 19.000 0.006 0.000 1.277 191 A HN 0.672 nan 8.150 nan 0.000 0.411 192 T N -0.458 113.991 114.554 -0.175 0.000 2.855 192 T HA 0.581 4.931 4.350 0.000 0.000 0.281 192 T C -0.203 174.335 174.700 -0.270 0.000 1.007 192 T CA -0.240 61.721 62.100 -0.230 0.000 1.009 192 T CB 1.189 69.917 68.868 -0.234 0.000 0.983 192 T HN 1.976 nan 8.240 nan 0.000 0.455 193 V N 4.794 124.665 119.914 -0.072 0.000 2.529 193 V HA 0.612 4.732 4.120 0.000 0.000 0.292 193 V C 0.814 176.964 176.094 0.094 0.000 1.028 193 V CA 1.786 64.091 62.300 0.008 0.000 1.074 193 V CB -0.275 31.567 31.823 0.031 0.000 0.958 193 V HN 1.668 nan 8.190 nan 0.000 0.481 194 G N 4.191 113.079 108.800 0.147 0.000 2.371 194 G HA2 0.492 4.452 3.960 0.000 0.000 0.663 194 G HA3 0.492 4.452 3.960 0.000 0.000 0.663 194 G C -0.637 174.453 174.900 0.317 0.000 1.311 194 G CA -0.231 44.994 45.100 0.208 0.000 0.985 194 G HN 1.894 nan 8.290 nan 0.000 0.566 195 A N -1.008 121.911 122.820 0.165 0.000 2.354 195 A HA 0.908 5.228 4.320 0.000 0.000 0.321 195 A C 1.369 178.892 177.584 -0.101 0.000 1.125 195 A CA 0.357 52.442 52.037 0.080 0.000 0.799 195 A CB 1.552 20.581 19.000 0.048 0.000 1.293 195 A HN 1.848 nan 8.150 nan 0.000 0.452 196 V N 1.327 121.126 119.914 -0.193 0.000 2.232 196 V HA 0.228 4.348 4.120 0.000 0.000 0.241 196 V C 1.477 177.461 176.094 -0.185 0.000 1.036 196 V CA 2.187 64.293 62.300 -0.324 0.000 0.993 196 V CB -1.425 30.283 31.823 -0.192 0.000 0.639 196 V HN 2.178 nan 8.190 nan 0.000 0.459 197 G N -1.467 107.277 108.800 -0.093 0.000 2.428 197 G HA2 0.053 4.013 3.960 0.000 0.000 0.681 197 G HA3 0.053 4.013 3.960 0.000 0.000 0.681 197 G C -0.089 174.792 174.900 -0.031 0.000 1.340 197 G CA 0.100 45.169 45.100 -0.052 0.000 0.915 197 G HN 1.059 nan 8.290 nan 0.000 0.645 198 N N -1.355 117.344 118.700 -0.001 0.000 2.783 198 N HA -0.106 4.634 4.740 0.000 0.000 0.247 198 N C 1.497 177.033 175.510 0.043 0.000 1.089 198 N CA 1.244 54.309 53.050 0.026 0.000 0.690 198 N CB -0.945 37.556 38.487 0.023 0.000 0.991 198 N HN 2.050 nan 8.380 nan 0.000 0.552 199 A N -0.389 122.449 122.820 0.030 0.000 2.225 199 A HA -0.127 4.193 4.320 0.000 0.000 0.215 199 A C 1.673 179.292 177.584 0.059 0.000 1.164 199 A CA 1.479 53.540 52.037 0.040 0.000 0.710 199 A CB -0.064 18.950 19.000 0.024 0.000 0.780 199 A HN 0.571 nan 8.150 nan 0.000 0.473 200 D N -1.492 118.942 120.400 0.057 0.000 2.355 200 D HA -0.056 4.584 4.640 0.000 0.000 0.218 200 D C 1.446 177.784 176.300 0.063 0.000 1.004 200 D CA 0.488 54.513 54.000 0.042 0.000 0.880 200 D CB -0.250 40.559 40.800 0.016 0.000 0.911 200 D HN 0.713 nan 8.370 nan 0.000 0.528 201 H N 1.903 120.976 119.070 0.004 0.000 2.357 201 H HA -0.190 4.366 4.556 0.000 0.000 0.296 201 H C 1.953 177.290 175.328 0.015 0.000 1.108 201 H CA 2.556 58.612 56.048 0.014 0.000 1.273 201 H CB 0.055 29.827 29.762 0.016 0.000 1.367 201 H HN 0.130 nan 8.280 nan 0.000 0.498 202 K N -0.568 119.836 120.400 0.008 0.000 2.360 202 K HA -0.129 4.191 4.320 0.000 0.000 0.201 202 K C 0.705 177.248 176.600 -0.095 0.000 1.046 202 K CA 1.707 57.962 56.287 -0.054 0.000 0.940 202 K CB 0.070 32.588 32.500 0.031 0.000 0.748 202 K HN 0.285 nan 8.250 nan 0.000 0.465 203 N N 1.436 120.089 118.700 -0.078 0.000 2.235 203 N HA 0.145 4.885 4.740 0.000 0.000 0.209 203 N C 0.025 175.497 175.510 -0.063 0.000 1.122 203 N CA -0.091 52.925 53.050 -0.057 0.000 0.845 203 N CB 0.250 38.720 38.487 -0.029 0.000 1.004 203 N HN 0.429 nan 8.380 nan 0.000 0.499 204 I N -1.269 119.238 120.570 -0.105 0.000 2.452 204 I HA 0.254 4.424 4.170 0.000 0.000 0.287 204 I C 0.062 176.148 176.117 -0.051 0.000 1.079 204 I CA -0.532 60.730 61.300 -0.065 0.000 1.387 204 I CB 0.655 38.617 38.000 -0.063 0.000 1.404 204 I HN -0.387 nan 8.210 nan 0.000 0.522 205 V N 7.560 127.469 119.914 -0.008 0.000 2.432 205 V HA 0.147 4.267 4.120 0.000 0.000 0.275 205 V C 1.063 177.161 176.094 0.007 0.000 1.043 205 V CA -0.185 62.111 62.300 -0.007 0.000 0.925 205 V CB 1.605 33.436 31.823 0.013 0.000 0.985 205 V HN 0.834 nan 8.190 nan 0.000 0.466 206 L N 4.542 125.751 121.223 -0.024 0.000 1.961 206 L HA 0.071 4.411 4.340 0.000 0.000 0.210 206 L C 1.837 178.671 176.870 -0.061 0.000 1.072 206 L CA 2.162 56.978 54.840 -0.041 0.000 0.749 206 L CB -0.428 41.592 42.059 -0.066 0.000 0.889 206 L HN 0.976 nan 8.230 nan 0.000 0.432 207 G N -0.859 107.905 108.800 -0.059 0.000 2.882 207 G HA2 -0.197 3.763 3.960 0.000 0.000 0.198 207 G HA3 -0.197 3.763 3.960 0.000 0.000 0.198 207 G C 0.152 175.002 174.900 -0.083 0.000 1.977 207 G CA 0.116 45.186 45.100 -0.050 0.000 1.541 207 G HN 0.392 nan 8.290 nan 0.000 0.567 208 K N 0.149 120.451 120.400 -0.164 0.000 2.380 208 K HA 0.914 5.234 4.320 0.000 0.000 0.243 208 K C 1.374 177.860 176.600 -0.189 0.000 1.071 208 K CA 0.088 56.275 56.287 -0.167 0.000 0.942 208 K CB 1.680 34.057 32.500 -0.205 0.000 1.324 208 K HN 0.767 nan 8.250 nan 0.000 0.517 209 A N 0.595 123.315 122.820 -0.167 0.000 1.935 209 A HA 0.189 4.509 4.320 0.000 0.000 0.214 209 A C 1.289 178.744 177.584 -0.215 0.000 1.178 209 A CA 0.935 52.882 52.037 -0.150 0.000 0.640 209 A CB -1.143 17.798 19.000 -0.098 0.000 0.825 209 A HN 0.761 nan 8.150 nan 0.000 0.447 210 G N -2.314 106.319 108.800 -0.278 0.000 2.744 210 G HA2 0.282 4.242 3.960 0.000 0.000 0.257 210 G HA3 0.282 4.242 3.960 0.000 0.000 0.257 210 G C 0.639 175.044 174.900 -0.825 0.000 1.244 210 G CA 0.875 45.703 45.100 -0.454 0.000 0.916 210 G HN 0.944 nan 8.290 nan 0.000 0.564 211 R N -2.127 117.445 120.500 -1.546 0.000 2.147 211 R HA -0.245 4.096 4.340 0.000 0.000 0.158 211 R C 2.016 178.081 176.300 -0.390 0.000 0.870 211 R CA 2.472 57.792 56.100 -1.300 0.000 1.862 211 R CB -1.792 27.852 30.300 -1.093 0.000 0.805 211 R HN 0.485 nan 8.270 nan 0.000 0.659 212 S N -0.332 115.192 115.700 -0.293 0.000 2.423 212 S HA 0.049 4.519 4.470 0.000 0.000 0.231 212 S C 1.349 175.927 174.600 -0.036 0.000 1.014 212 S CA 1.131 59.268 58.200 -0.105 0.000 0.965 212 S CB -0.106 63.041 63.200 -0.089 0.000 0.785 212 S HN 0.365 nan 8.310 nan 0.000 0.495 213 R N 0.009 120.453 120.500 -0.093 0.000 2.100 213 R HA 0.074 4.414 4.340 0.000 0.000 0.220 213 R C 1.811 178.255 176.300 0.240 0.000 1.091 213 R CA 0.605 56.739 56.100 0.057 0.000 0.986 213 R CB -0.844 29.487 30.300 0.052 0.000 0.888 213 R HN 0.492 nan 8.270 nan 0.000 0.444 214 W N 1.372 122.717 121.300 0.075 0.000 2.342 214 W HA -0.038 4.622 4.660 0.000 0.000 0.297 214 W C 1.751 178.342 176.519 0.121 0.000 1.213 214 W CA 0.431 57.838 57.345 0.104 0.000 1.251 214 W CB -0.946 28.582 29.460 0.113 0.000 1.136 214 W HN 0.002 nan 8.180 nan 0.000 0.526 215 L N 0.317 121.722 121.223 0.303 0.000 2.610 215 L HA 0.227 4.567 4.340 0.000 0.000 0.232 215 L C 1.648 178.629 176.870 0.186 0.000 1.149 215 L CA 0.765 55.741 54.840 0.227 0.000 0.872 215 L CB -1.205 40.957 42.059 0.173 0.000 0.992 215 L HN 0.215 nan 8.230 nan 0.000 0.447 216 G N 1.282 110.195 108.800 0.189 0.000 2.182 216 G HA2 -0.266 3.694 3.960 0.000 0.000 0.248 216 G HA3 -0.266 3.694 3.960 0.000 0.000 0.248 216 G C 0.100 175.082 174.900 0.137 0.000 1.042 216 G CA -0.330 44.864 45.100 0.156 0.000 0.775 216 G HN 0.456 nan 8.290 nan 0.000 0.501 217 R N 0.804 121.379 120.500 0.124 0.000 2.239 217 R HA 0.390 4.730 4.340 0.000 0.000 0.332 217 R C 0.497 176.860 176.300 0.105 0.000 0.988 217 R CA -0.804 55.368 56.100 0.121 0.000 0.859 217 R CB 1.118 31.477 30.300 0.100 0.000 1.148 217 R HN 0.245 nan 8.270 nan 0.000 0.482 218 R N 2.939 123.524 120.500 0.142 0.000 2.641 218 R HA 0.193 4.533 4.340 0.000 0.000 0.269 218 R C -1.993 174.350 176.300 0.072 0.000 1.074 218 R CA -1.769 54.407 56.100 0.128 0.000 1.133 218 R CB 0.051 30.460 30.300 0.182 0.000 1.029 218 R HN 0.374 nan 8.270 nan 0.000 0.488 219 P HA -0.105 nan 4.420 nan 0.000 0.264 219 P C -0.788 176.315 177.300 -0.329 0.000 1.179 219 P CA 0.626 63.672 63.100 -0.090 0.000 0.763 219 P CB 0.340 32.007 31.700 -0.056 0.000 0.806 220 H N 1.121 119.822 119.070 -0.615 0.000 2.539 220 H HA 0.485 5.041 4.556 0.000 0.000 0.332 220 H C -0.673 174.212 175.328 -0.739 0.000 1.031 220 H CA -1.083 54.199 56.048 -1.277 0.000 1.206 220 H CB 1.171 30.439 29.762 -0.824 0.000 1.446 220 H HN 0.240 nan 8.280 nan 0.000 0.496 221 V N 5.320 124.881 119.914 -0.588 0.000 2.472 221 V HA 0.488 4.608 4.120 0.000 0.000 0.290 221 V C -0.101 175.989 176.094 -0.007 0.000 1.037 221 V CA -0.831 61.390 62.300 -0.133 0.000 0.908 221 V CB 1.232 33.013 31.823 -0.070 0.000 0.985 221 V HN 0.860 nan 8.190 nan 0.000 0.454 222 R N 4.312 124.797 120.500 -0.025 0.000 2.590 222 R HA 0.294 4.634 4.340 0.000 0.000 0.274 222 R C 1.565 177.739 176.300 -0.211 0.000 1.061 222 R CA 0.601 56.662 56.100 -0.065 0.000 1.081 222 R CB 0.784 31.048 30.300 -0.060 0.000 0.984 222 R HN 1.042 nan 8.270 nan 0.000 0.448 223 G N 2.352 110.880 108.800 -0.453 0.000 2.639 223 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 223 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 223 G C 0.238 174.874 174.900 -0.439 0.000 1.267 223 G CA 0.716 45.104 45.100 -1.187 0.000 0.801 223 G HN 0.725 nan 8.290 nan 0.000 0.592 224 A N -0.622 122.128 122.820 -0.115 0.000 2.484 224 A HA 0.579 4.899 4.320 0.000 0.000 0.268 224 A C 1.088 178.640 177.584 -0.053 0.000 1.114 224 A CA 1.149 53.183 52.037 -0.005 0.000 0.780 224 A CB -0.244 18.765 19.000 0.015 0.000 1.061 224 A HN 2.097 nan 8.150 nan 0.000 0.505 225 A N 2.025 124.816 122.820 -0.049 0.000 3.937 225 A HA -0.038 4.282 4.320 0.000 0.000 0.181 225 A C 0.452 178.007 177.584 -0.049 0.000 1.060 225 A CA 0.676 52.682 52.037 -0.051 0.000 1.989 225 A CB -1.914 17.048 19.000 -0.064 0.000 0.546 225 A HN 0.685 nan 8.150 nan 0.000 0.616 226 M N -0.395 119.171 119.600 -0.056 0.000 2.653 226 M HA 0.479 4.959 4.480 0.000 0.000 0.262 226 M C 0.127 176.424 176.300 -0.006 0.000 1.002 226 M CA -0.704 54.576 55.300 -0.033 0.000 1.084 226 M CB 0.668 33.243 32.600 -0.042 0.000 1.511 226 M HN 0.365 nan 8.290 nan 0.000 0.612 227 N N -0.532 118.171 118.700 0.005 0.000 2.402 227 N HA 0.337 5.077 4.740 0.000 0.000 0.294 227 N C -2.288 173.235 175.510 0.021 0.000 1.203 227 N CA -1.451 51.605 53.050 0.011 0.000 0.838 227 N CB 1.508 39.996 38.487 0.003 0.000 1.306 227 N HN 0.207 nan 8.380 nan 0.000 0.510 228 P HA -0.191 nan 4.420 nan 0.000 0.216 228 P C 1.190 178.488 177.300 -0.004 0.000 1.150 228 P CA 1.085 64.192 63.100 0.012 0.000 0.843 228 P CB 0.113 31.817 31.700 0.007 0.000 0.787 229 V N -0.954 118.957 119.914 -0.005 0.000 2.453 229 V HA -0.244 3.876 4.120 0.000 0.000 0.252 229 V C 1.753 177.833 176.094 -0.023 0.000 1.068 229 V CA 2.219 64.511 62.300 -0.013 0.000 1.070 229 V CB -1.395 30.422 31.823 -0.009 0.000 0.664 229 V HN 0.119 nan 8.190 nan 0.000 0.461 230 D N -1.779 118.614 120.400 -0.013 0.000 2.216 230 D HA 0.082 4.722 4.640 0.000 0.000 0.208 230 D C 0.880 177.166 176.300 -0.024 0.000 0.960 230 D CA 1.071 55.061 54.000 -0.017 0.000 0.861 230 D CB 0.217 41.017 40.800 0.000 0.000 0.985 230 D HN 0.590 nan 8.370 nan 0.000 0.493 231 H N -1.388 117.600 119.070 -0.137 0.000 3.046 231 H HA 0.151 4.707 4.556 0.000 0.000 0.361 231 H C -2.194 173.040 175.328 -0.156 0.000 1.235 231 H CA -1.236 54.691 56.048 -0.201 0.000 1.146 231 H CB 2.601 32.243 29.762 -0.200 0.000 1.859 231 H HN -0.351 nan 8.280 nan 0.000 0.548 232 P HA -0.075 nan 4.420 nan 0.000 0.214 232 P C 0.031 177.403 177.300 0.121 0.000 1.163 232 P CA 1.347 64.280 63.100 -0.278 0.000 0.883 232 P CB 0.142 31.549 31.700 -0.488 0.000 0.788 233 H N -1.153 118.099 119.070 0.302 0.000 2.639 233 H HA 0.424 4.980 4.556 0.000 0.000 0.373 233 H C 0.689 176.124 175.328 0.178 0.000 1.372 233 H CA -0.315 55.863 56.048 0.216 0.000 1.448 233 H CB -0.188 29.659 29.762 0.142 0.000 1.544 233 H HN 0.187 nan 8.280 nan 0.000 0.615 234 G N -1.093 107.817 108.800 0.183 0.000 2.770 234 G HA2 0.318 4.278 3.960 0.000 0.000 0.686 234 G HA3 0.318 4.278 3.960 0.000 0.000 0.686 234 G C 0.148 175.080 174.900 0.052 0.000 1.180 234 G CA -0.387 44.764 45.100 0.085 0.000 0.767 234 G HN 1.230 nan 8.290 nan 0.000 0.646 235 G N 0.746 109.560 108.800 0.025 0.000 2.528 235 G HA2 0.414 4.374 3.960 0.000 0.000 0.262 235 G HA3 0.414 4.374 3.960 0.000 0.000 0.262 235 G C 2.043 176.949 174.900 0.009 0.000 1.200 235 G CA 1.839 46.947 45.100 0.014 0.000 0.951 235 G HN 3.012 nan 8.290 nan 0.000 0.566 236 G N -0.377 108.427 108.800 0.007 0.000 2.402 236 G HA2 -0.158 3.802 3.960 0.000 0.000 0.300 236 G HA3 -0.158 3.802 3.960 0.000 0.000 0.300 236 G C 0.513 175.412 174.900 -0.002 0.000 0.987 236 G CA 1.970 47.071 45.100 0.003 0.000 0.881 236 G HN 0.946 nan 8.290 nan 0.000 0.512 237 E N -0.907 119.291 120.200 -0.003 0.000 2.869 237 E HA 0.602 4.952 4.350 0.000 0.000 0.258 237 E C 1.281 177.877 176.600 -0.008 0.000 1.354 237 E CA 0.509 56.905 56.400 -0.006 0.000 1.065 237 E CB 0.796 30.492 29.700 -0.007 0.000 1.215 237 E HN 1.049 nan 8.360 nan 0.000 0.659 238 G N -0.166 108.628 108.800 -0.010 0.000 2.222 238 G HA2 -0.132 3.828 3.960 0.000 0.000 0.218 238 G HA3 -0.132 3.828 3.960 0.000 0.000 0.218 238 G C -0.265 174.627 174.900 -0.014 0.000 1.450 238 G CA -0.244 44.849 45.100 -0.011 0.000 1.361 238 G HN 0.333 nan 8.290 nan 0.000 0.474 239 R N 0.205 120.695 120.500 -0.017 0.000 2.710 239 R HA 0.689 5.029 4.340 0.000 0.000 0.270 239 R C -0.767 175.518 176.300 -0.026 0.000 1.021 239 R CA 0.023 56.110 56.100 -0.022 0.000 0.889 239 R CB 1.871 32.157 30.300 -0.024 0.000 1.243 239 R HN 1.232 nan 8.270 nan 0.000 0.464 240 A N 2.148 124.948 122.820 -0.033 0.000 2.312 240 A HA 0.673 4.993 4.320 0.000 0.000 0.328 240 A C -2.081 175.467 177.584 -0.060 0.000 1.158 240 A CA -1.139 50.872 52.037 -0.043 0.000 0.821 240 A CB 0.722 19.697 19.000 -0.043 0.000 1.170 240 A HN 0.477 nan 8.150 nan 0.000 0.490 241 P HA 0.436 nan 4.420 nan 0.000 0.202 241 P C 0.223 177.451 177.300 -0.120 0.000 1.871 241 P CA -0.535 62.516 63.100 -0.081 0.000 1.068 241 P CB 0.678 32.345 31.700 -0.054 0.000 1.818 242 R N 0.978 121.357 120.500 -0.201 0.000 3.692 242 R HA -0.258 4.082 4.340 0.000 0.000 0.302 242 R C 1.330 177.563 176.300 -0.113 0.000 0.595 242 R CA 2.945 58.873 56.100 -0.287 0.000 1.154 242 R CB -2.258 27.847 30.300 -0.325 0.000 0.832 242 R HN 0.554 nan 8.270 nan 0.000 0.575 243 G N 0.485 109.240 108.800 -0.075 0.000 2.148 243 G HA2 -0.173 3.787 3.960 0.000 0.000 0.157 243 G HA3 -0.173 3.787 3.960 0.000 0.000 0.157 243 G C -0.215 174.679 174.900 -0.010 0.000 1.012 243 G CA 0.628 45.711 45.100 -0.030 0.000 0.677 243 G HN 0.623 nan 8.290 nan 0.000 0.506 244 R N -0.879 119.611 120.500 -0.017 0.000 1.324 244 R HA -0.071 4.269 4.340 0.000 0.000 0.434 244 R C -2.871 173.454 176.300 0.042 0.000 1.325 244 R CA 0.527 56.633 56.100 0.009 0.000 1.172 244 R CB -1.272 29.033 30.300 0.008 0.000 3.276 244 R HN 0.326 nan 8.270 nan 0.000 0.517 245 P HA 0.452 nan 4.420 nan 0.000 0.287 245 P C -2.683 174.693 177.300 0.127 0.000 1.290 245 P CA -1.815 61.324 63.100 0.065 0.000 0.889 245 P CB 0.818 32.555 31.700 0.061 0.000 1.190 246 P HA 0.166 nan 4.420 nan 0.000 0.261 246 P C -0.679 176.778 177.300 0.262 0.000 1.165 246 P CA 0.873 64.145 63.100 0.287 0.000 0.759 246 P CB -0.035 31.773 31.700 0.179 0.000 0.772 247 A N 2.568 125.524 122.820 0.227 0.000 2.532 247 A HA 0.728 5.048 4.320 0.000 0.000 0.290 247 A C -0.229 177.095 177.584 -0.434 0.000 1.143 247 A CA -0.415 51.544 52.037 -0.130 0.000 0.728 247 A CB 1.182 20.075 19.000 -0.179 0.000 1.317 247 A HN 0.478 nan 8.150 nan 0.000 0.414 248 S N -0.093 115.195 115.700 -0.686 0.000 2.646 248 S HA 0.552 5.022 4.470 0.000 0.000 0.276 248 S C -2.136 171.816 174.600 -1.081 0.000 1.222 248 S CA -1.096 56.505 58.200 -0.999 0.000 1.014 248 S CB 1.054 63.021 63.200 -2.055 0.000 0.991 248 S HN 0.328 nan 8.310 nan 0.000 0.533 249 P HA -0.101 nan 4.420 nan 0.000 0.219 249 P C 0.480 177.079 177.300 -1.169 0.000 1.144 249 P CA 1.341 63.647 63.100 -1.324 0.000 0.806 249 P CB -0.031 30.761 31.700 -1.512 0.000 0.771 250 W N -2.109 118.868 121.300 -0.537 0.000 3.278 250 W HA 0.436 5.096 4.660 0.000 0.000 0.308 250 W C 1.159 177.484 176.519 -0.324 0.000 1.253 250 W CA 0.657 57.788 57.345 -0.356 0.000 1.759 250 W CB -0.517 28.819 29.460 -0.207 0.000 1.093 250 W HN 0.146 nan 8.180 nan 0.000 0.648 251 G N 0.262 108.869 108.800 -0.322 0.000 2.179 251 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 251 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 251 G C -0.039 174.851 174.900 -0.017 0.000 0.990 251 G CA -0.191 44.814 45.100 -0.157 0.000 0.646 251 G HN 0.224 nan 8.290 nan 0.000 0.517 252 W N 1.301 122.649 121.300 0.080 0.000 2.438 252 W HA 0.748 5.408 4.660 0.000 0.000 0.324 252 W C 0.221 176.779 176.519 0.066 0.000 1.119 252 W CA -1.322 56.069 57.345 0.076 0.000 1.221 252 W CB 0.405 29.921 29.460 0.093 0.000 1.253 252 W HN 0.136 nan 8.180 nan 0.000 0.555 253 Q N 1.388 121.428 119.800 0.400 0.000 2.361 253 Q HA 0.026 4.366 4.340 0.000 0.000 0.276 253 Q C 0.409 176.655 176.000 0.410 0.000 1.022 253 Q CA 0.623 56.598 55.803 0.287 0.000 0.898 253 Q CB 1.165 30.017 28.738 0.190 0.000 1.246 253 Q HN 0.607 nan 8.270 nan 0.000 0.410 254 T N 0.547 115.285 114.554 0.307 0.000 3.144 254 T HA 0.100 4.450 4.350 0.000 0.000 0.290 254 T C -0.959 173.871 174.700 0.217 0.000 0.966 254 T CA -0.399 61.911 62.100 0.350 0.000 0.907 254 T CB 0.332 69.400 68.868 0.333 0.000 1.152 254 T HN 0.404 nan 8.240 nan 0.000 0.532 255 K N 0.538 121.037 120.400 0.164 0.000 2.347 255 K HA 0.734 5.054 4.320 0.000 0.000 0.262 255 K C 1.167 177.824 176.600 0.095 0.000 1.052 255 K CA -0.256 56.099 56.287 0.114 0.000 0.946 255 K CB 0.663 33.218 32.500 0.091 0.000 1.220 255 K HN 0.032 nan 8.250 nan 0.000 0.450 256 G N 2.240 111.090 108.800 0.083 0.000 2.304 256 G HA2 -0.317 3.643 3.960 0.000 0.000 0.252 256 G HA3 -0.317 3.643 3.960 0.000 0.000 0.252 256 G C -0.054 174.877 174.900 0.051 0.000 1.014 256 G CA 0.053 45.188 45.100 0.059 0.000 0.619 256 G HN 0.611 nan 8.290 nan 0.000 0.525 257 L N 1.971 123.234 121.223 0.067 0.000 2.791 257 L HA 0.142 4.482 4.340 0.000 0.000 0.276 257 L C 0.873 177.746 176.870 0.004 0.000 1.136 257 L CA 0.252 55.119 54.840 0.046 0.000 1.008 257 L CB -0.040 42.065 42.059 0.076 0.000 1.348 257 L HN 0.228 nan 8.230 nan 0.000 0.476 258 K N 3.198 123.596 120.400 -0.004 0.000 2.489 258 K HA -0.035 4.285 4.320 0.000 0.000 0.278 258 K C 0.725 177.293 176.600 -0.053 0.000 1.000 258 K CA 0.171 56.445 56.287 -0.023 0.000 1.012 258 K CB 0.938 33.428 32.500 -0.015 0.000 0.903 258 K HN 0.595 nan 8.250 nan 0.000 0.485 259 T N 1.650 116.160 114.554 -0.073 0.000 2.964 259 T HA 0.006 4.356 4.350 0.000 0.000 0.249 259 T C 0.320 174.961 174.700 -0.099 0.000 1.000 259 T CA -0.133 61.896 62.100 -0.119 0.000 0.992 259 T CB 0.239 69.004 68.868 -0.171 0.000 1.087 259 T HN 0.536 nan 8.240 nan 0.000 0.489 260 R N 3.198 123.657 120.500 -0.068 0.000 2.585 260 R HA 0.042 4.382 4.340 0.000 0.000 0.275 260 R C 0.320 176.591 176.300 -0.049 0.000 1.018 260 R CA 0.044 56.112 56.100 -0.053 0.000 1.072 260 R CB 0.385 30.664 30.300 -0.034 0.000 0.953 260 R HN 0.226 nan 8.270 nan 0.000 0.419 261 K N 3.941 124.313 120.400 -0.046 0.000 2.355 261 K HA -0.060 4.260 4.320 0.000 0.000 0.270 261 K C 0.702 177.285 176.600 -0.029 0.000 1.003 261 K CA -0.181 56.083 56.287 -0.040 0.000 0.957 261 K CB 0.907 33.385 32.500 -0.037 0.000 0.939 261 K HN 0.755 nan 8.250 nan 0.000 0.482 262 R N 2.562 123.046 120.500 -0.027 0.000 2.062 262 R HA -0.086 4.254 4.340 0.000 0.000 0.231 262 R C 1.046 177.333 176.300 -0.020 0.000 1.136 262 R CA 1.550 57.636 56.100 -0.023 0.000 0.948 262 R CB 0.061 30.348 30.300 -0.021 0.000 0.845 262 R HN 0.730 nan 8.270 nan 0.000 0.430 263 R N 0.820 121.308 120.500 -0.019 0.000 2.555 263 R HA 0.134 4.474 4.340 0.000 0.000 0.272 263 R C -0.217 176.077 176.300 -0.010 0.000 1.089 263 R CA -0.152 55.938 56.100 -0.016 0.000 1.126 263 R CB 0.203 30.494 30.300 -0.015 0.000 1.250 263 R HN 0.055 nan 8.270 nan 0.000 0.551 264 K N 1.853 122.249 120.400 -0.007 0.000 2.511 264 K HA -0.034 4.286 4.320 0.000 0.000 0.280 264 K C -1.502 175.109 176.600 0.018 0.000 1.008 264 K CA -0.935 55.355 56.287 0.005 0.000 1.050 264 K CB 0.700 33.204 32.500 0.006 0.000 0.889 264 K HN -0.089 nan 8.250 nan 0.000 0.484 265 P HA -0.089 nan 4.420 nan 0.000 0.223 265 P C -0.011 177.370 177.300 0.135 0.000 1.144 265 P CA 0.752 63.891 63.100 0.065 0.000 0.783 265 P CB 0.248 31.995 31.700 0.078 0.000 0.771 266 S N -0.500 115.284 115.700 0.141 0.000 2.650 266 S HA 0.232 4.702 4.470 0.000 0.000 0.251 266 S C 0.515 175.171 174.600 0.094 0.000 1.325 266 S CA 0.254 58.580 58.200 0.210 0.000 0.967 266 S CB -0.296 62.979 63.200 0.125 0.000 1.000 266 S HN 0.234 nan 8.310 nan 0.000 0.584 267 S N -0.221 115.520 115.700 0.069 0.000 3.859 267 S HA -0.155 4.315 4.470 0.000 0.000 0.678 267 S C 0.747 175.234 174.600 -0.188 0.000 1.658 267 S CA 0.199 58.377 58.200 -0.036 0.000 1.761 267 S CB -0.584 62.587 63.200 -0.049 0.000 0.350 267 S HN 0.831 nan 8.310 nan 0.000 1.312 268 R N -1.242 119.090 120.500 -0.281 0.000 3.997 268 R HA -0.256 4.084 4.340 0.000 0.000 0.431 268 R C 0.552 176.378 176.300 -0.790 0.000 1.066 268 R CA 2.408 58.178 56.100 -0.551 0.000 1.382 268 R CB -1.729 28.118 30.300 -0.754 0.000 1.978 268 R HN 0.665 nan 8.270 nan 0.000 0.550 269 F N -0.693 119.186 119.950 -0.120 0.000 2.880 269 F HA 0.264 4.791 4.527 0.000 0.000 0.346 269 F C 0.670 176.409 175.800 -0.102 0.000 1.054 269 F CA -0.813 57.092 58.000 -0.158 0.000 1.151 269 F CB 0.609 39.513 39.000 -0.160 0.000 1.066 269 F HN -0.097 nan 8.300 nan 0.000 0.566 270 I N -0.479 120.126 120.570 0.059 0.000 2.750 270 I HA 0.627 4.797 4.170 0.000 0.000 0.308 270 I C -0.721 175.393 176.117 -0.005 0.000 1.016 270 I CA -1.565 59.754 61.300 0.031 0.000 1.098 270 I CB 1.291 39.307 38.000 0.027 0.000 1.279 270 I HN 0.039 nan 8.210 nan 0.000 0.454 271 I N 3.554 124.123 120.570 -0.002 0.000 2.714 271 I HA 0.836 5.006 4.170 0.000 0.000 0.276 271 I C 0.113 176.227 176.117 -0.004 0.000 1.196 271 I CA -0.403 60.891 61.300 -0.011 0.000 1.068 271 I CB 0.626 38.616 38.000 -0.016 0.000 1.291 271 I HN 1.142 nan 8.210 nan 0.000 0.530 272 A N 2.355 125.173 122.820 -0.004 0.000 2.436 272 A HA 0.381 4.701 4.320 0.000 0.000 0.686 272 A C 0.219 177.805 177.584 0.003 0.000 0.139 272 A CA 0.690 52.726 52.037 -0.002 0.000 0.026 272 A CB -0.891 18.107 19.000 -0.003 0.000 3.974 272 A HN 2.121 nan 8.150 nan 0.000 0.548 273 R N 0.000 120.503 120.500 0.004 0.000 2.786 273 R HA 0.000 4.340 4.340 0.000 0.000 0.208 273 R CA 0.000 nan 56.100 nan 0.000 0.921 273 R CB 0.000 nan 30.300 nan 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535