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 3e6a_1_B DATA FIRST_RESID 2 DATA SEQUENCE GKIKIGINGF GRIGRLVARV ALQSEDVELV AVNDPFITTD YMTYMFKYDT DATA SEQUENCE VHGQWKHSDI KIKDSKTLLL GEKPVTVFGI RNPDEIPWAE AGAEYVVEST DATA SEQUENCE GVFTDKEKAA AHLKGGAKKV VISAPSKDAP MFVCGVNEDK YTSDIDIVSN DATA SEQUENCE ASCTTNCLAP LAKVIHDNFG IIEGLMTTVH AITATQKTVD GPSSKDWRGG DATA SEQUENCE RAASFNIIPS STGAAKAVGK VLPDLNGKLT GMSFRVPTVD VSVVDLTVRI DATA SEQUENCE EKAASYDAIK SAIKSASEGK LKGIIGYVEE DLVSTDFVGD SRSSIFDAKA DATA SEQUENCE GIALNDNFVK LVAWYDNEWG YSNRVIDLIR HMAKT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 2 G C 0.000 174.911 174.900 0.019 0.000 0.946 2 G CA 0.000 45.110 45.100 0.016 0.000 0.502 3 K N 1.432 121.840 120.400 0.013 0.000 3.244 3 K HA -0.170 4.150 4.320 0.001 0.000 0.269 3 K C 0.874 177.487 176.600 0.023 0.000 1.150 3 K CA 0.643 56.938 56.287 0.012 0.000 0.799 3 K CB -2.296 30.213 32.500 0.016 0.000 1.286 3 K HN 1.781 nan 8.250 nan 0.000 0.488 4 I N -0.205 120.380 120.570 0.024 0.000 3.435 4 I HA -0.248 3.923 4.170 0.001 0.000 0.354 4 I C 0.085 176.241 176.117 0.066 0.000 1.211 4 I CA 0.830 62.166 61.300 0.059 0.000 1.512 4 I CB 0.083 38.075 38.000 -0.014 0.000 1.295 4 I HN 0.201 nan 8.210 nan 0.000 0.472 5 K N 8.218 128.682 120.400 0.106 0.000 2.234 5 K HA 0.633 4.954 4.320 0.001 0.000 0.277 5 K C -0.156 176.515 176.600 0.119 0.000 1.038 5 K CA -0.677 55.664 56.287 0.090 0.000 0.888 5 K CB 1.658 34.205 32.500 0.079 0.000 1.091 5 K HN 0.634 nan 8.250 nan 0.000 0.467 6 I N -1.632 118.985 120.570 0.079 0.000 3.074 6 I HA 0.733 4.903 4.170 0.001 0.000 0.310 6 I C -0.659 175.471 176.117 0.022 0.000 1.153 6 I CA -0.885 60.447 61.300 0.053 0.000 0.993 6 I CB 1.606 39.631 38.000 0.042 0.000 1.237 6 I HN 0.602 nan 8.210 nan 0.000 0.443 7 G N 3.004 111.757 108.800 -0.079 0.000 2.620 7 G HA2 0.681 4.642 3.960 0.001 0.000 0.301 7 G HA3 0.681 4.642 3.960 0.001 0.000 0.301 7 G C -1.638 173.183 174.900 -0.133 0.000 1.347 7 G CA -0.537 44.561 45.100 -0.003 0.000 0.971 7 G HN 0.475 nan 8.290 nan 0.000 0.488 8 I N 0.994 121.639 120.570 0.125 0.000 2.359 8 I HA 0.292 4.463 4.170 0.001 0.000 0.294 8 I C -0.056 176.278 176.117 0.363 0.000 0.987 8 I CA -0.860 60.532 61.300 0.153 0.000 1.225 8 I CB 1.927 40.056 38.000 0.216 0.000 1.366 8 I HN 0.426 nan 8.210 nan 0.000 0.466 9 N N 4.699 123.580 118.700 0.302 0.000 2.485 9 N HA 0.636 5.377 4.740 0.001 0.000 0.243 9 N C -0.350 175.380 175.510 0.367 0.000 0.987 9 N CA 0.091 53.430 53.050 0.482 0.000 0.940 9 N CB 0.767 39.595 38.487 0.568 0.000 1.122 9 N HN 0.911 nan 8.380 nan 0.000 0.509 10 G N 2.848 111.873 108.800 0.375 0.000 3.380 10 G HA2 -0.189 3.772 3.960 0.001 0.000 0.685 10 G HA3 -0.189 3.772 3.960 0.001 0.000 0.685 10 G C -0.443 174.661 174.900 0.340 0.000 1.136 10 G CA -0.772 44.525 45.100 0.330 0.000 1.011 10 G HN 0.490 nan 8.290 nan 0.000 0.471 11 F N 2.993 123.026 119.950 0.138 0.000 2.664 11 F HA 0.399 4.926 4.527 -0.000 0.000 0.301 11 F C 1.795 177.636 175.800 0.068 0.000 1.126 11 F CA 0.184 58.242 58.000 0.097 0.000 1.373 11 F CB -0.020 39.031 39.000 0.086 0.000 1.042 11 F HN 0.729 nan 8.300 nan 0.000 0.535 12 G N 0.288 109.152 108.800 0.106 0.000 2.680 12 G HA2 -0.069 3.892 3.960 0.001 0.000 0.274 12 G HA3 -0.069 3.892 3.960 0.001 0.000 0.274 12 G C 1.188 176.046 174.900 -0.070 0.000 1.292 12 G CA -0.480 44.636 45.100 0.027 0.000 1.007 12 G HN 0.118 nan 8.290 nan 0.000 0.578 13 R N -0.788 119.684 120.500 -0.046 0.000 2.159 13 R HA -0.165 4.175 4.340 0.001 0.000 0.252 13 R C 2.376 178.622 176.300 -0.090 0.000 1.144 13 R CA 1.144 57.215 56.100 -0.049 0.000 0.961 13 R CB -0.822 29.478 30.300 0.001 0.000 0.877 13 R HN 0.473 nan 8.270 nan 0.000 0.444 14 I N -0.098 120.409 120.570 -0.106 0.000 2.439 14 I HA -0.104 4.066 4.170 0.001 0.000 0.251 14 I C 2.321 178.341 176.117 -0.162 0.000 1.139 14 I CA 1.151 62.363 61.300 -0.147 0.000 1.438 14 I CB -1.555 36.329 38.000 -0.193 0.000 1.085 14 I HN 0.206 nan 8.210 nan 0.000 0.427 15 G N 1.394 110.085 108.800 -0.181 0.000 2.575 15 G HA2 -0.237 3.724 3.960 0.001 0.000 0.215 15 G HA3 -0.237 3.724 3.960 0.001 0.000 0.215 15 G C 1.734 176.331 174.900 -0.506 0.000 1.262 15 G CA 0.431 45.376 45.100 -0.259 0.000 0.807 15 G HN 0.279 nan 8.290 nan 0.000 0.567 16 R N 0.083 120.033 120.500 -0.916 0.000 2.119 16 R HA -0.075 4.266 4.340 0.001 0.000 0.246 16 R C 2.694 178.812 176.300 -0.302 0.000 1.146 16 R CA 1.288 56.922 56.100 -0.776 0.000 0.962 16 R CB -0.823 29.093 30.300 -0.640 0.000 0.863 16 R HN 0.335 nan 8.270 nan 0.000 0.442 17 L N 0.395 121.501 121.223 -0.196 0.000 2.046 17 L HA -0.175 4.165 4.340 0.001 0.000 0.208 17 L C 2.558 179.357 176.870 -0.119 0.000 1.077 17 L CA 1.051 55.862 54.840 -0.049 0.000 0.747 17 L CB -0.444 41.604 42.059 -0.019 0.000 0.896 17 L HN 0.035 nan 8.230 nan 0.000 0.432 18 V N 0.002 119.824 119.914 -0.152 0.000 2.261 18 V HA -0.314 3.807 4.120 0.001 0.000 0.246 18 V C 2.763 178.825 176.094 -0.053 0.000 1.047 18 V CA 1.821 64.037 62.300 -0.139 0.000 1.015 18 V CB -0.849 30.916 31.823 -0.096 0.000 0.642 18 V HN 0.498 nan 8.190 nan 0.000 0.446 19 A N 0.042 122.868 122.820 0.009 0.000 1.892 19 A HA -0.301 4.019 4.320 0.001 0.000 0.218 19 A C 2.303 180.016 177.584 0.215 0.000 1.188 19 A CA 2.202 54.320 52.037 0.135 0.000 0.631 19 A CB -0.652 18.506 19.000 0.263 0.000 0.822 19 A HN 0.526 nan 8.150 nan 0.000 0.447 20 R N -0.806 119.836 120.500 0.237 0.000 2.211 20 R HA -0.115 4.226 4.340 0.001 0.000 0.240 20 R C 1.772 178.314 176.300 0.403 0.000 1.144 20 R CA 1.451 57.832 56.100 0.469 0.000 0.992 20 R CB -0.486 30.116 30.300 0.503 0.000 0.869 20 R HN 0.478 nan 8.270 nan 0.000 0.462 21 V N -0.261 119.729 119.914 0.125 0.000 2.878 21 V HA -0.025 4.095 4.120 0.001 0.000 0.250 21 V C 2.113 178.233 176.094 0.043 0.000 1.075 21 V CA 1.524 63.826 62.300 0.004 0.000 1.096 21 V CB 0.112 31.795 31.823 -0.234 0.000 0.724 21 V HN 0.325 nan 8.190 nan 0.000 0.467 22 A N -0.137 122.723 122.820 0.067 0.000 1.871 22 A HA 0.119 4.440 4.320 0.001 0.000 0.211 22 A C 1.968 179.619 177.584 0.111 0.000 1.207 22 A CA 0.711 52.782 52.037 0.057 0.000 0.620 22 A CB -0.437 18.584 19.000 0.035 0.000 0.860 22 A HN 0.401 nan 8.150 nan 0.000 0.450 23 L N -0.116 121.216 121.223 0.182 0.000 2.642 23 L HA -0.140 4.201 4.340 0.001 0.000 0.236 23 L C 2.513 179.570 176.870 0.311 0.000 1.169 23 L CA 0.608 55.589 54.840 0.234 0.000 0.851 23 L CB -0.178 42.032 42.059 0.252 0.000 0.968 23 L HN 0.456 nan 8.230 nan 0.000 0.453 24 Q N -0.390 119.559 119.800 0.247 0.000 2.387 24 Q HA 0.068 4.409 4.340 0.001 0.000 0.208 24 Q C 1.266 177.291 176.000 0.041 0.000 0.935 24 Q CA 0.557 56.426 55.803 0.111 0.000 0.891 24 Q CB 0.246 29.019 28.738 0.059 0.000 1.007 24 Q HN 0.496 nan 8.270 nan 0.000 0.548 25 S N 2.002 117.729 115.700 0.046 0.000 2.560 25 S HA -0.021 4.449 4.470 0.001 0.000 0.276 25 S C 0.695 175.306 174.600 0.019 0.000 1.350 25 S CA 0.265 58.475 58.200 0.016 0.000 1.024 25 S CB 0.539 63.740 63.200 0.001 0.000 0.864 25 S HN 0.321 nan 8.310 nan 0.000 0.536 26 E N 0.531 120.735 120.200 0.006 0.000 2.624 26 E HA 0.083 4.433 4.350 0.001 0.000 0.210 26 E C 0.009 176.609 176.600 0.001 0.000 0.997 26 E CA -0.011 56.394 56.400 0.008 0.000 0.999 26 E CB -0.286 29.418 29.700 0.006 0.000 1.040 26 E HN 0.879 nan 8.360 nan 0.000 0.469 27 D N 0.050 120.445 120.400 -0.008 0.000 2.539 27 D HA 0.129 4.770 4.640 0.001 0.000 0.232 27 D C -0.288 175.997 176.300 -0.026 0.000 1.256 27 D CA -0.287 53.703 54.000 -0.018 0.000 0.810 27 D CB 0.488 41.271 40.800 -0.028 0.000 1.090 27 D HN -0.043 nan 8.370 nan 0.000 0.519 28 V N 0.404 120.308 119.914 -0.016 0.000 3.087 28 V HA 0.450 4.571 4.120 0.001 0.000 0.306 28 V C -1.091 175.007 176.094 0.007 0.000 1.187 28 V CA -0.901 61.388 62.300 -0.020 0.000 0.999 28 V CB 2.425 34.220 31.823 -0.046 0.000 1.049 28 V HN 0.154 nan 8.190 nan 0.000 0.431 29 E N 2.913 123.123 120.200 0.016 0.000 2.502 29 E HA 0.378 4.729 4.350 0.001 0.000 0.261 29 E C -1.142 175.477 176.600 0.031 0.000 0.974 29 E CA -0.562 55.854 56.400 0.027 0.000 0.795 29 E CB 1.598 31.315 29.700 0.028 0.000 1.385 29 E HN 0.766 nan 8.360 nan 0.000 0.400 30 L N 5.014 126.256 121.223 0.031 0.000 2.578 30 L HA -0.032 4.308 4.340 0.001 0.000 0.279 30 L C 0.873 177.758 176.870 0.026 0.000 1.227 30 L CA 0.319 55.180 54.840 0.035 0.000 0.900 30 L CB 0.771 42.853 42.059 0.038 0.000 1.144 30 L HN 0.669 nan 8.230 nan 0.000 0.496 31 V N 1.350 121.293 119.914 0.048 0.000 3.371 31 V HA 0.576 4.696 4.120 0.001 0.000 0.246 31 V C 0.426 176.539 176.094 0.032 0.000 1.303 31 V CA 0.524 62.848 62.300 0.040 0.000 1.156 31 V CB 0.275 32.140 31.823 0.069 0.000 0.929 31 V HN 0.756 nan 8.190 nan 0.000 0.459 32 A N -0.014 122.871 122.820 0.108 0.000 2.520 32 A HA 0.848 5.168 4.320 0.001 0.000 0.298 32 A C -1.148 176.562 177.584 0.210 0.000 1.051 32 A CA -0.398 51.688 52.037 0.082 0.000 0.690 32 A CB 2.283 21.402 19.000 0.199 0.000 1.281 32 A HN 0.427 nan 8.150 nan 0.000 0.402 33 V N 1.260 121.174 119.914 -0.000 0.000 3.001 33 V HA 0.723 4.844 4.120 0.001 0.000 0.314 33 V C -0.614 175.491 176.094 0.018 0.000 1.099 33 V CA -0.748 61.600 62.300 0.081 0.000 0.989 33 V CB 2.419 34.157 31.823 -0.143 0.000 1.040 33 V HN 0.983 nan 8.190 nan 0.000 0.434 34 N N 1.406 120.213 118.700 0.178 0.000 2.503 34 N HA 0.427 5.167 4.740 0.001 0.000 0.287 34 N C -2.090 173.546 175.510 0.210 0.000 1.096 34 N CA -0.333 52.809 53.050 0.153 0.000 0.936 34 N CB 1.750 40.336 38.487 0.165 0.000 1.570 34 N HN 0.755 nan 8.380 nan 0.000 0.504 35 D N 4.452 124.943 120.400 0.152 0.000 2.319 35 D HA 0.239 4.879 4.640 0.001 0.000 0.237 35 D C -2.129 174.265 176.300 0.155 0.000 1.353 35 D CA -1.444 52.692 54.000 0.227 0.000 0.992 35 D CB 2.033 42.987 40.800 0.258 0.000 1.368 35 D HN 0.384 nan 8.370 nan 0.000 0.564 36 P HA -0.070 nan 4.420 nan 0.000 0.231 36 P C 0.806 177.898 177.300 -0.348 0.000 1.154 36 P CA 0.541 63.543 63.100 -0.164 0.000 0.762 36 P CB -0.043 31.493 31.700 -0.273 0.000 0.790 37 F N -1.089 118.939 119.950 0.130 0.000 2.712 37 F HA 0.205 4.731 4.527 -0.002 0.000 0.297 37 F C 1.100 177.023 175.800 0.205 0.000 1.114 37 F CA -0.074 58.015 58.000 0.148 0.000 1.305 37 F CB 0.082 39.175 39.000 0.156 0.000 1.086 37 F HN -0.292 nan 8.300 nan 0.000 0.599 38 I N 1.658 122.435 120.570 0.345 0.000 2.377 38 I HA 0.146 4.317 4.170 0.001 0.000 0.282 38 I C 0.418 176.648 176.117 0.188 0.000 1.091 38 I CA -1.347 60.148 61.300 0.325 0.000 1.207 38 I CB -0.878 37.239 38.000 0.196 0.000 1.429 38 I HN -0.030 nan 8.210 nan 0.000 0.491 39 T N 0.645 115.318 114.554 0.197 0.000 2.946 39 T HA 0.057 4.408 4.350 0.001 0.000 0.311 39 T C 1.633 176.388 174.700 0.092 0.000 1.063 39 T CA -0.173 61.989 62.100 0.104 0.000 1.139 39 T CB 0.205 69.126 68.868 0.089 0.000 0.994 39 T HN 0.611 nan 8.240 nan 0.000 0.547 40 T N 2.569 117.132 114.554 0.015 0.000 2.634 40 T HA -0.303 4.047 4.350 0.001 0.000 0.256 40 T C 1.453 176.177 174.700 0.039 0.000 1.131 40 T CA 2.311 64.399 62.100 -0.019 0.000 1.149 40 T CB -0.841 68.004 68.868 -0.039 0.000 0.849 40 T HN 0.824 nan 8.240 nan 0.000 0.457 41 D N -0.405 120.045 120.400 0.083 0.000 2.103 41 D HA -0.110 4.531 4.640 0.001 0.000 0.190 41 D C 1.579 178.019 176.300 0.233 0.000 0.997 41 D CA 1.061 55.139 54.000 0.130 0.000 0.833 41 D CB -0.416 40.454 40.800 0.116 0.000 0.961 41 D HN 0.471 nan 8.370 nan 0.000 0.447 42 Y N 0.217 120.583 120.300 0.111 0.000 2.680 42 Y HA 0.028 4.580 4.550 0.003 0.000 0.303 42 Y C 1.753 177.778 175.900 0.210 0.000 1.166 42 Y CA 0.533 58.743 58.100 0.184 0.000 1.344 42 Y CB -0.369 38.185 38.460 0.156 0.000 1.002 42 Y HN 0.031 nan 8.280 nan 0.000 0.537 43 M N -1.351 118.317 119.600 0.114 0.000 2.429 43 M HA -0.068 4.413 4.480 0.001 0.000 0.265 43 M C 2.179 178.521 176.300 0.069 0.000 1.120 43 M CA 1.558 56.855 55.300 -0.003 0.000 1.173 43 M CB -0.126 32.389 32.600 -0.141 0.000 1.343 43 M HN 0.256 nan 8.290 nan 0.000 0.464 44 T N -1.061 113.549 114.554 0.093 0.000 2.622 44 T HA -0.293 4.057 4.350 0.001 0.000 0.266 44 T C 1.725 176.549 174.700 0.207 0.000 1.047 44 T CA 1.835 64.011 62.100 0.126 0.000 1.159 44 T CB -1.436 67.504 68.868 0.120 0.000 0.863 44 T HN 0.621 nan 8.240 nan 0.000 0.422 45 Y N 1.700 122.112 120.300 0.185 0.000 2.298 45 Y HA -0.132 4.419 4.550 0.001 0.000 0.287 45 Y C 2.247 178.295 175.900 0.247 0.000 1.164 45 Y CA 1.261 59.523 58.100 0.269 0.000 1.229 45 Y CB -0.457 38.150 38.460 0.245 0.000 0.977 45 Y HN 0.182 nan 8.280 nan 0.000 0.538 46 M N -1.191 118.318 119.600 -0.152 0.000 2.100 46 M HA -0.074 4.406 4.480 0.001 0.000 0.254 46 M C 2.043 178.305 176.300 -0.063 0.000 1.106 46 M CA 1.619 56.783 55.300 -0.227 0.000 1.127 46 M CB -0.910 31.629 32.600 -0.101 0.000 1.263 46 M HN 0.331 nan 8.290 nan 0.000 0.427 47 F N 1.499 121.453 119.950 0.008 0.000 2.204 47 F HA -0.328 4.199 4.527 0.000 0.000 0.301 47 F C 2.196 177.904 175.800 -0.154 0.000 1.058 47 F CA 1.934 59.916 58.000 -0.029 0.000 1.313 47 F CB -0.187 38.844 39.000 0.051 0.000 1.051 47 F HN 0.055 nan 8.300 nan 0.000 0.505 48 K N -0.764 119.592 120.400 -0.074 0.000 2.057 48 K HA -0.048 4.273 4.320 0.001 0.000 0.209 48 K C -0.134 176.309 176.600 -0.262 0.000 1.028 48 K CA 0.440 56.626 56.287 -0.169 0.000 0.950 48 K CB -0.389 31.993 32.500 -0.196 0.000 0.784 48 K HN 0.123 nan 8.250 nan 0.000 0.448 49 Y N 1.793 122.023 120.300 -0.117 0.000 2.436 49 Y HA 0.155 4.706 4.550 0.001 0.000 0.336 49 Y C -0.228 175.580 175.900 -0.152 0.000 1.049 49 Y CA -0.403 57.627 58.100 -0.117 0.000 1.294 49 Y CB 0.823 39.205 38.460 -0.129 0.000 1.179 49 Y HN 0.170 nan 8.280 nan 0.000 0.520 50 D N 0.212 120.643 120.400 0.051 0.000 2.490 50 D HA 0.366 5.006 4.640 0.001 0.000 0.232 50 D C 0.211 176.525 176.300 0.024 0.000 1.053 50 D CA -0.537 53.471 54.000 0.014 0.000 0.914 50 D CB 2.012 42.821 40.800 0.014 0.000 1.431 50 D HN 0.482 nan 8.370 nan 0.000 0.483 51 T N 0.333 114.886 114.554 -0.000 0.000 3.044 51 T HA 0.103 4.454 4.350 0.001 0.000 0.250 51 T C 1.332 175.989 174.700 -0.072 0.000 1.081 51 T CA 0.238 62.329 62.100 -0.015 0.000 1.040 51 T CB 0.446 69.312 68.868 -0.003 0.000 0.962 51 T HN 0.216 nan 8.240 nan 0.000 0.506 52 V N -0.119 119.713 119.914 -0.137 0.000 3.359 52 V HA 0.158 4.279 4.120 0.001 0.000 0.245 52 V C 0.819 176.615 176.094 -0.495 0.000 1.247 52 V CA 0.277 62.384 62.300 -0.321 0.000 1.145 52 V CB 0.039 31.605 31.823 -0.427 0.000 0.906 52 V HN 0.423 nan 8.190 nan 0.000 0.464 53 H N 1.175 120.210 119.070 -0.058 0.000 2.502 53 H HA 0.526 5.082 4.556 0.001 0.000 0.268 53 H C 1.101 176.350 175.328 -0.131 0.000 1.177 53 H CA 0.529 56.498 56.048 -0.131 0.000 0.961 53 H CB 0.201 29.858 29.762 -0.175 0.000 1.737 53 H HN 0.426 nan 8.280 nan 0.000 0.569 54 G N 1.338 110.117 108.800 -0.034 0.000 2.992 54 G HA2 -0.298 3.662 3.960 0.001 0.000 0.340 54 G HA3 -0.298 3.662 3.960 0.001 0.000 0.340 54 G C -0.059 174.829 174.900 -0.020 0.000 1.539 54 G CA -0.312 44.767 45.100 -0.035 0.000 0.997 54 G HN 0.564 nan 8.290 nan 0.000 0.561 55 Q N -0.766 119.020 119.800 -0.023 0.000 2.474 55 Q HA 0.220 4.560 4.340 0.001 0.000 0.256 55 Q C 0.371 176.337 176.000 -0.057 0.000 1.048 55 Q CA -0.396 55.382 55.803 -0.041 0.000 0.922 55 Q CB 0.465 29.177 28.738 -0.044 0.000 1.288 55 Q HN 0.716 nan 8.270 nan 0.000 0.484 56 W N 4.365 125.518 121.300 -0.245 0.000 2.338 56 W HA 0.277 4.938 4.660 0.001 0.000 0.307 56 W C -1.168 175.260 176.519 -0.153 0.000 1.167 56 W CA -0.470 56.757 57.345 -0.197 0.000 1.208 56 W CB 0.502 29.818 29.460 -0.240 0.000 1.228 56 W HN 0.643 nan 8.180 nan 0.000 0.499 57 K N 5.621 125.525 120.400 -0.828 0.000 3.262 57 K HA 0.150 4.471 4.320 0.001 0.000 0.166 57 K C -0.401 175.642 176.600 -0.928 0.000 1.091 57 K CA -0.535 55.347 56.287 -0.676 0.000 0.798 57 K CB 0.152 32.401 32.500 -0.417 0.000 0.953 57 K HN 0.526 nan 8.250 nan 0.000 0.588 58 H N 0.625 119.093 119.070 -1.003 0.000 3.535 58 H HA 0.135 4.691 4.556 0.001 0.000 0.260 58 H C -0.478 174.767 175.328 -0.138 0.000 1.173 58 H CA 0.253 55.925 56.048 -0.627 0.000 1.168 58 H CB 1.551 30.765 29.762 -0.913 0.000 1.568 58 H HN 0.557 nan 8.280 nan 0.000 0.602 59 S N 0.638 116.489 115.700 0.252 0.000 2.581 59 S HA 0.015 4.486 4.470 0.001 0.000 0.306 59 S C -1.180 173.737 174.600 0.529 0.000 1.080 59 S CA -1.030 57.437 58.200 0.445 0.000 0.925 59 S CB 1.941 65.466 63.200 0.540 0.000 1.128 59 S HN 0.127 nan 8.310 nan 0.000 0.451 60 D N 1.862 122.428 120.400 0.277 0.000 2.601 60 D HA 0.021 4.662 4.640 0.001 0.000 0.229 60 D C -0.565 175.850 176.300 0.191 0.000 1.140 60 D CA 0.525 54.652 54.000 0.211 0.000 0.862 60 D CB 0.262 41.136 40.800 0.124 0.000 1.192 60 D HN 0.535 nan 8.370 nan 0.000 0.480 61 I N 3.672 124.335 120.570 0.155 0.000 2.405 61 I HA 0.254 4.425 4.170 0.001 0.000 0.280 61 I C 0.120 176.266 176.117 0.050 0.000 1.027 61 I CA -0.401 60.938 61.300 0.065 0.000 1.161 61 I CB 1.099 39.144 38.000 0.075 0.000 1.300 61 I HN 0.253 nan 8.210 nan 0.000 0.463 62 K N 5.617 126.027 120.400 0.017 0.000 2.464 62 K HA 0.740 5.060 4.320 0.001 0.000 0.253 62 K C -1.406 175.188 176.600 -0.009 0.000 0.933 62 K CA -0.784 55.515 56.287 0.021 0.000 0.801 62 K CB 2.140 34.659 32.500 0.031 0.000 1.271 62 K HN 0.259 nan 8.250 nan 0.000 0.430 63 I N 3.365 123.934 120.570 -0.002 0.000 2.337 63 I HA 0.146 4.317 4.170 0.001 0.000 0.291 63 I C 1.402 177.509 176.117 -0.016 0.000 1.046 63 I CA -0.169 61.118 61.300 -0.021 0.000 1.324 63 I CB 1.243 39.237 38.000 -0.009 0.000 1.409 63 I HN 0.814 nan 8.210 nan 0.000 0.494 64 K N 3.733 124.115 120.400 -0.029 0.000 2.155 64 K HA -0.046 4.274 4.320 0.001 0.000 0.203 64 K C -0.451 176.138 176.600 -0.019 0.000 1.052 64 K CA 1.231 57.505 56.287 -0.021 0.000 0.948 64 K CB 0.247 32.731 32.500 -0.026 0.000 0.728 64 K HN 0.954 nan 8.250 nan 0.000 0.448 65 D N -3.260 117.123 120.400 -0.028 0.000 2.742 65 D HA -0.075 4.565 4.640 0.001 0.000 0.262 65 D C 0.083 176.364 176.300 -0.031 0.000 1.240 65 D CA -0.316 53.670 54.000 -0.023 0.000 0.752 65 D CB 0.713 41.500 40.800 -0.021 0.000 1.290 65 D HN -0.111 nan 8.370 nan 0.000 0.420 66 S N -0.420 115.267 115.700 -0.021 0.000 2.559 66 S HA -0.195 4.276 4.470 0.001 0.000 0.250 66 S C 0.681 175.258 174.600 -0.038 0.000 0.977 66 S CA 0.892 59.079 58.200 -0.022 0.000 0.958 66 S CB -0.553 62.640 63.200 -0.011 0.000 0.751 66 S HN 0.534 nan 8.310 nan 0.000 0.534 67 K N 0.184 120.552 120.400 -0.053 0.000 2.554 67 K HA 0.121 4.441 4.320 0.001 0.000 0.211 67 K C -0.243 176.277 176.600 -0.133 0.000 1.226 67 K CA 0.477 56.716 56.287 -0.080 0.000 1.025 67 K CB 1.466 33.941 32.500 -0.043 0.000 1.021 67 K HN 0.510 nan 8.250 nan 0.000 0.600 68 T N -1.545 112.940 114.554 -0.115 0.000 3.109 68 T HA 0.436 4.787 4.350 0.001 0.000 0.311 68 T C 0.010 174.638 174.700 -0.120 0.000 1.011 68 T CA -0.871 61.148 62.100 -0.134 0.000 1.026 68 T CB 1.179 69.987 68.868 -0.101 0.000 1.047 68 T HN -0.111 nan 8.240 nan 0.000 0.448 69 L N 2.201 123.331 121.223 -0.154 0.000 2.636 69 L HA 0.623 4.964 4.340 0.001 0.000 0.163 69 L C 0.023 176.822 176.870 -0.118 0.000 1.052 69 L CA -0.896 53.855 54.840 -0.149 0.000 1.170 69 L CB 0.060 41.986 42.059 -0.221 0.000 1.864 69 L HN 0.654 nan 8.230 nan 0.000 0.472 70 L N 0.766 121.914 121.223 -0.124 0.000 2.378 70 L HA 0.234 4.575 4.340 0.001 0.000 0.256 70 L C -1.187 175.635 176.870 -0.080 0.000 1.316 70 L CA 0.039 54.830 54.840 -0.083 0.000 0.835 70 L CB 0.332 42.364 42.059 -0.045 0.000 0.987 70 L HN 0.112 nan 8.230 nan 0.000 0.534 71 L N 2.670 123.815 121.223 -0.130 0.000 2.360 71 L HA 0.446 4.787 4.340 0.001 0.000 0.276 71 L C 1.646 178.530 176.870 0.023 0.000 1.121 71 L CA 1.017 55.788 54.840 -0.115 0.000 0.845 71 L CB 0.232 42.119 42.059 -0.286 0.000 1.143 71 L HN 0.795 nan 8.230 nan 0.000 0.452 72 G N 3.051 111.919 108.800 0.114 0.000 2.379 72 G HA2 -0.311 3.650 3.960 0.001 0.000 0.297 72 G HA3 -0.311 3.650 3.960 0.001 0.000 0.297 72 G C 0.581 175.527 174.900 0.078 0.000 1.004 72 G CA 0.515 45.698 45.100 0.138 0.000 0.921 72 G HN 0.831 nan 8.290 nan 0.000 0.511 73 E N -1.775 118.454 120.200 0.048 0.000 2.637 73 E HA -0.200 4.150 4.350 0.001 0.000 0.265 73 E C 0.129 176.741 176.600 0.021 0.000 1.073 73 E CA 1.655 58.073 56.400 0.030 0.000 0.778 73 E CB -1.201 28.521 29.700 0.036 0.000 1.362 73 E HN 0.774 nan 8.360 nan 0.000 0.413 74 K N 0.259 120.666 120.400 0.011 0.000 2.675 74 K HA 0.269 4.590 4.320 0.001 0.000 0.224 74 K C -2.431 174.155 176.600 -0.023 0.000 1.003 74 K CA -1.685 54.604 56.287 0.003 0.000 1.034 74 K CB 2.178 34.688 32.500 0.018 0.000 1.218 74 K HN -0.090 nan 8.250 nan 0.000 0.507 75 P HA -0.034 nan 4.420 nan 0.000 0.266 75 P C -0.269 176.989 177.300 -0.069 0.000 1.180 75 P CA -0.069 62.999 63.100 -0.053 0.000 0.765 75 P CB 0.803 32.479 31.700 -0.041 0.000 0.806 76 V N 2.183 122.033 119.914 -0.107 0.000 2.971 76 V HA 0.355 4.476 4.120 0.001 0.000 0.309 76 V C 0.283 176.271 176.094 -0.177 0.000 1.130 76 V CA -0.487 61.737 62.300 -0.127 0.000 0.964 76 V CB 2.454 34.182 31.823 -0.159 0.000 1.029 76 V HN 0.562 nan 8.190 nan 0.000 0.427 77 T N 2.959 117.383 114.554 -0.217 0.000 2.943 77 T HA 0.711 5.061 4.350 0.001 0.000 0.284 77 T C -0.553 173.848 174.700 -0.498 0.000 1.015 77 T CA -0.432 61.451 62.100 -0.360 0.000 1.042 77 T CB 1.712 70.313 68.868 -0.445 0.000 1.055 77 T HN 0.927 nan 8.240 nan 0.000 0.500 78 V N 0.211 119.777 119.914 -0.580 0.000 2.638 78 V HA 0.844 4.965 4.120 0.001 0.000 0.306 78 V C -1.655 174.111 176.094 -0.548 0.000 1.052 78 V CA -1.016 60.978 62.300 -0.511 0.000 0.885 78 V CB 1.165 32.804 31.823 -0.305 0.000 0.999 78 V HN 0.654 nan 8.190 nan 0.000 0.424 79 F N 2.669 122.537 119.950 -0.136 0.000 2.556 79 F HA 0.861 5.388 4.527 -0.000 0.000 0.327 79 F C 1.227 176.959 175.800 -0.113 0.000 1.059 79 F CA -0.615 57.298 58.000 -0.145 0.000 0.953 79 F CB 2.442 41.308 39.000 -0.223 0.000 1.227 79 F HN 0.711 nan 8.300 nan 0.000 0.478 80 G N 1.357 110.221 108.800 0.107 0.000 3.502 80 G HA2 0.266 4.227 3.960 0.001 0.000 0.267 80 G HA3 0.266 4.227 3.960 0.001 0.000 0.267 80 G C 0.255 175.140 174.900 -0.025 0.000 1.090 80 G CA -0.102 45.007 45.100 0.015 0.000 0.795 80 G HN 0.446 nan 8.290 nan 0.000 0.535 81 I N 0.633 121.195 120.570 -0.014 0.000 2.710 81 I HA 0.063 4.233 4.170 0.001 0.000 0.286 81 I C 1.572 177.658 176.117 -0.052 0.000 1.181 81 I CA -0.001 61.251 61.300 -0.079 0.000 1.430 81 I CB 0.994 38.890 38.000 -0.173 0.000 1.367 81 I HN 0.104 nan 8.210 nan 0.000 0.577 82 R N 3.637 124.099 120.500 -0.063 0.000 2.039 82 R HA 0.099 4.440 4.340 0.001 0.000 0.218 82 R C 0.271 176.567 176.300 -0.007 0.000 1.220 82 R CA 0.238 56.334 56.100 -0.008 0.000 0.993 82 R CB -0.119 30.169 30.300 -0.021 0.000 0.881 82 R HN 0.610 nan 8.270 nan 0.000 0.450 83 N N 2.837 121.495 118.700 -0.070 0.000 2.434 83 N HA -0.002 4.738 4.740 0.001 0.000 0.268 83 N C -2.147 173.201 175.510 -0.270 0.000 1.256 83 N CA -0.554 52.397 53.050 -0.165 0.000 0.914 83 N CB 0.711 39.125 38.487 -0.121 0.000 1.088 83 N HN -0.020 nan 8.380 nan 0.000 0.478 84 P HA -0.260 nan 4.420 nan 0.000 0.207 84 P C 1.095 178.205 177.300 -0.317 0.000 0.954 84 P CA 1.501 64.313 63.100 -0.481 0.000 0.990 84 P CB 0.050 31.242 31.700 -0.848 0.000 0.721 85 D N 0.217 120.435 120.400 -0.302 0.000 2.345 85 D HA -0.274 4.366 4.640 0.001 0.000 0.190 85 D C 1.255 177.459 176.300 -0.160 0.000 1.024 85 D CA 1.777 55.678 54.000 -0.166 0.000 0.893 85 D CB -1.351 39.366 40.800 -0.137 0.000 0.907 85 D HN 0.359 nan 8.370 nan 0.000 0.452 86 E N -0.272 119.810 120.200 -0.197 0.000 2.505 86 E HA 0.122 4.472 4.350 0.001 0.000 0.197 86 E C 0.025 176.426 176.600 -0.331 0.000 1.111 86 E CA -0.164 56.106 56.400 -0.217 0.000 0.887 86 E CB -0.076 29.513 29.700 -0.185 0.000 0.913 86 E HN 0.485 nan 8.360 nan 0.000 0.517 87 I N 2.260 122.591 120.570 -0.399 0.000 2.312 87 I HA 0.156 4.326 4.170 0.001 0.000 0.290 87 I C -1.991 173.702 176.117 -0.706 0.000 1.008 87 I CA -2.381 58.488 61.300 -0.717 0.000 1.226 87 I CB 1.365 38.840 38.000 -0.876 0.000 1.371 87 I HN -0.203 nan 8.210 nan 0.000 0.468 88 P HA -0.039 nan 4.420 nan 0.000 0.231 88 P C 0.520 177.732 177.300 -0.146 0.000 1.756 88 P CA 0.078 62.941 63.100 -0.396 0.000 0.990 88 P CB -0.273 31.186 31.700 -0.400 0.000 1.973 89 W N 1.844 123.162 121.300 0.030 0.000 2.338 89 W HA -0.193 4.467 4.660 0.001 0.000 0.304 89 W C 2.522 179.094 176.519 0.088 0.000 1.212 89 W CA 0.892 58.306 57.345 0.115 0.000 1.264 89 W CB -0.901 28.612 29.460 0.089 0.000 1.142 89 W HN 0.216 nan 8.180 nan 0.000 0.512 90 A N 0.507 123.491 122.820 0.272 0.000 1.940 90 A HA -0.254 4.067 4.320 0.001 0.000 0.219 90 A C 1.742 179.408 177.584 0.137 0.000 1.176 90 A CA 1.879 54.014 52.037 0.163 0.000 0.631 90 A CB -0.772 18.288 19.000 0.100 0.000 0.814 90 A HN 0.410 nan 8.150 nan 0.000 0.446 91 E N -0.330 119.948 120.200 0.130 0.000 2.118 91 E HA -0.163 4.187 4.350 0.001 0.000 0.195 91 E C 2.287 178.969 176.600 0.137 0.000 0.992 91 E CA 1.046 57.516 56.400 0.116 0.000 0.804 91 E CB -0.256 29.508 29.700 0.108 0.000 0.741 91 E HN 0.663 nan 8.360 nan 0.000 0.458 92 A N 0.288 123.223 122.820 0.192 0.000 1.843 92 A HA 0.175 4.496 4.320 0.001 0.000 0.213 92 A C 1.805 179.464 177.584 0.125 0.000 1.202 92 A CA 1.463 53.590 52.037 0.150 0.000 0.607 92 A CB -0.035 19.073 19.000 0.181 0.000 0.847 92 A HN 0.356 nan 8.150 nan 0.000 0.445 93 G N -2.377 106.516 108.800 0.155 0.000 2.542 93 G HA2 0.352 4.313 3.960 0.001 0.000 0.223 93 G HA3 0.352 4.313 3.960 0.001 0.000 0.223 93 G C 0.087 175.056 174.900 0.115 0.000 1.041 93 G CA 0.042 45.210 45.100 0.113 0.000 0.928 93 G HN 1.243 nan 8.290 nan 0.000 0.558 94 A N 0.650 123.565 122.820 0.158 0.000 2.899 94 A HA 0.550 4.871 4.320 0.001 0.000 0.287 94 A C 1.128 178.707 177.584 -0.009 0.000 1.715 94 A CA 0.963 53.053 52.037 0.089 0.000 1.393 94 A CB -0.053 19.007 19.000 0.100 0.000 1.070 94 A HN 0.608 nan 8.150 nan 0.000 0.587 95 E N 1.173 121.373 120.200 0.000 0.000 2.338 95 E HA -0.097 4.254 4.350 0.001 0.000 0.197 95 E C -0.727 175.583 176.600 -0.483 0.000 1.007 95 E CA 1.005 57.311 56.400 -0.156 0.000 0.849 95 E CB 0.055 29.735 29.700 -0.033 0.000 0.774 95 E HN 0.753 nan 8.360 nan 0.000 0.506 96 Y N -1.816 118.419 120.300 -0.108 0.000 2.588 96 Y HA 0.485 5.035 4.550 0.001 0.000 0.343 96 Y C -0.770 174.939 175.900 -0.320 0.000 1.065 96 Y CA -1.070 56.929 58.100 -0.169 0.000 1.038 96 Y CB 2.229 40.615 38.460 -0.123 0.000 1.297 96 Y HN -0.367 nan 8.280 nan 0.000 0.467 97 V N 2.157 121.910 119.914 -0.267 0.000 2.733 97 V HA 0.409 4.530 4.120 0.001 0.000 0.306 97 V C -1.201 174.665 176.094 -0.381 0.000 1.084 97 V CA -0.968 60.971 62.300 -0.602 0.000 0.905 97 V CB 2.123 33.184 31.823 -1.271 0.000 1.010 97 V HN 0.512 nan 8.190 nan 0.000 0.424 98 V N 3.332 123.074 119.914 -0.288 0.000 2.334 98 V HA 0.319 4.440 4.120 0.001 0.000 0.267 98 V C 0.267 176.319 176.094 -0.070 0.000 1.040 98 V CA -0.468 61.758 62.300 -0.123 0.000 0.866 98 V CB 1.200 32.992 31.823 -0.052 0.000 1.019 98 V HN 0.927 nan 8.190 nan 0.000 0.468 99 E N 4.432 124.616 120.200 -0.028 0.000 1.814 99 E HA 0.176 4.527 4.350 0.001 0.000 0.264 99 E C 0.213 176.898 176.600 0.141 0.000 1.179 99 E CA -0.117 56.352 56.400 0.115 0.000 0.972 99 E CB 0.108 29.927 29.700 0.200 0.000 1.077 99 E HN 0.688 nan 8.360 nan 0.000 0.417 100 S N 2.312 118.097 115.700 0.141 0.000 2.426 100 S HA 0.333 4.803 4.470 0.001 0.000 0.236 100 S C 0.322 175.005 174.600 0.137 0.000 1.368 100 S CA -0.183 58.076 58.200 0.099 0.000 1.154 100 S CB 0.615 63.838 63.200 0.038 0.000 1.037 100 S HN 0.397 nan 8.310 nan 0.000 0.481 101 T N -2.492 112.149 114.554 0.144 0.000 3.186 101 T HA 0.457 4.807 4.350 0.001 0.000 0.292 101 T C 1.473 176.201 174.700 0.048 0.000 0.915 101 T CA 0.322 62.504 62.100 0.136 0.000 0.902 101 T CB -0.250 68.762 68.868 0.240 0.000 1.192 101 T HN 1.541 nan 8.240 nan 0.000 0.563 102 G N 1.326 110.148 108.800 0.037 0.000 2.205 102 G HA2 -0.367 3.594 3.960 0.001 0.000 0.269 102 G HA3 -0.367 3.594 3.960 0.001 0.000 0.269 102 G C 0.854 175.732 174.900 -0.037 0.000 0.977 102 G CA 1.494 46.595 45.100 0.002 0.000 0.652 102 G HN 1.456 nan 8.290 nan 0.000 0.539 103 V N -3.930 115.933 119.914 -0.085 0.000 3.204 103 V HA 0.600 4.721 4.120 0.001 0.000 0.218 103 V C 1.607 177.589 176.094 -0.185 0.000 1.159 103 V CA 0.601 62.756 62.300 -0.242 0.000 1.282 103 V CB -0.881 30.607 31.823 -0.559 0.000 1.225 103 V HN 0.180 nan 8.190 nan 0.000 0.509 104 F N 3.740 123.744 119.950 0.089 0.000 2.521 104 F HA 0.235 4.763 4.527 0.001 0.000 0.384 104 F C 1.500 177.355 175.800 0.092 0.000 1.148 104 F CA 0.780 58.833 58.000 0.088 0.000 1.364 104 F CB -1.456 37.609 39.000 0.108 0.000 1.748 104 F HN 0.423 nan 8.300 nan 0.000 0.660 105 T N -3.563 111.094 114.554 0.170 0.000 3.243 105 T HA 0.287 4.638 4.350 0.001 0.000 0.264 105 T C -0.249 174.509 174.700 0.097 0.000 1.000 105 T CA -0.599 61.576 62.100 0.125 0.000 0.901 105 T CB -0.531 68.382 68.868 0.075 0.000 1.083 105 T HN 0.112 nan 8.240 nan 0.000 0.559 106 D N 0.967 121.437 120.400 0.116 0.000 2.505 106 D HA 0.332 4.973 4.640 0.001 0.000 0.249 106 D C 1.014 177.365 176.300 0.086 0.000 1.082 106 D CA -0.924 53.126 54.000 0.083 0.000 0.839 106 D CB 2.167 43.012 40.800 0.075 0.000 1.317 106 D HN 0.025 nan 8.370 nan 0.000 0.497 107 K N 2.076 122.513 120.400 0.062 0.000 2.031 107 K HA -0.426 3.895 4.320 0.001 0.000 0.228 107 K C 1.519 178.157 176.600 0.064 0.000 1.050 107 K CA 2.248 58.570 56.287 0.059 0.000 0.980 107 K CB 0.057 32.581 32.500 0.041 0.000 0.738 107 K HN 0.566 nan 8.250 nan 0.000 0.451 108 E N 0.248 120.480 120.200 0.054 0.000 2.058 108 E HA -0.216 4.134 4.350 0.001 0.000 0.194 108 E C 1.885 178.516 176.600 0.051 0.000 0.997 108 E CA 1.954 58.381 56.400 0.046 0.000 0.801 108 E CB 0.063 29.787 29.700 0.040 0.000 0.746 108 E HN 0.368 nan 8.360 nan 0.000 0.450 109 K N 0.117 120.570 120.400 0.089 0.000 1.977 109 K HA -0.199 4.121 4.320 0.001 0.000 0.218 109 K C 2.262 178.898 176.600 0.061 0.000 1.051 109 K CA 1.531 57.895 56.287 0.128 0.000 0.953 109 K CB -0.430 32.235 32.500 0.275 0.000 0.727 109 K HN 0.207 nan 8.250 nan 0.000 0.445 110 A N 1.282 124.185 122.820 0.138 0.000 2.024 110 A HA -0.112 4.208 4.320 0.001 0.000 0.220 110 A C 2.264 179.937 177.584 0.149 0.000 1.164 110 A CA 1.767 53.915 52.037 0.185 0.000 0.643 110 A CB -0.723 18.406 19.000 0.215 0.000 0.806 110 A HN 0.416 nan 8.150 nan 0.000 0.451 111 A N -0.294 122.575 122.820 0.082 0.000 2.178 111 A HA 0.233 4.553 4.320 0.001 0.000 0.218 111 A C 2.275 179.876 177.584 0.029 0.000 1.157 111 A CA 1.644 53.719 52.037 0.064 0.000 0.689 111 A CB -0.800 18.226 19.000 0.045 0.000 0.787 111 A HN 0.944 nan 8.150 nan 0.000 0.465 112 A N 0.007 122.795 122.820 -0.053 0.000 1.836 112 A HA -0.246 4.075 4.320 0.001 0.000 0.215 112 A C 1.889 179.450 177.584 -0.038 0.000 1.214 112 A CA 1.730 53.693 52.037 -0.123 0.000 0.636 112 A CB -1.281 17.536 19.000 -0.304 0.000 0.847 112 A HN 0.633 nan 8.150 nan 0.000 0.451 113 H N -0.114 119.023 119.070 0.111 0.000 2.211 113 H HA -0.290 4.266 4.556 0.001 0.000 0.256 113 H C 1.990 177.439 175.328 0.202 0.000 1.157 113 H CA 2.207 58.417 56.048 0.269 0.000 1.270 113 H CB -1.336 28.518 29.762 0.153 0.000 1.531 113 H HN 0.463 nan 8.280 nan 0.000 0.580 114 L N 0.496 121.851 121.223 0.220 0.000 2.151 114 L HA -0.305 4.035 4.340 0.001 0.000 0.219 114 L C 2.649 179.580 176.870 0.102 0.000 1.083 114 L CA 1.752 56.664 54.840 0.120 0.000 0.782 114 L CB -0.507 41.594 42.059 0.070 0.000 0.891 114 L HN 0.223 nan 8.230 nan 0.000 0.439 115 K N 0.050 120.498 120.400 0.081 0.000 2.032 115 K HA -0.117 4.204 4.320 0.001 0.000 0.209 115 K C 2.146 178.775 176.600 0.048 0.000 1.048 115 K CA 1.616 57.927 56.287 0.039 0.000 0.927 115 K CB -1.015 31.484 32.500 -0.001 0.000 0.712 115 K HN 0.459 nan 8.250 nan 0.000 0.441 116 G N -0.424 108.429 108.800 0.088 0.000 2.432 116 G HA2 -0.086 3.874 3.960 0.001 0.000 0.219 116 G HA3 -0.086 3.874 3.960 0.001 0.000 0.219 116 G C 1.144 176.114 174.900 0.117 0.000 1.135 116 G CA 1.582 46.718 45.100 0.060 0.000 0.767 116 G HN 0.517 nan 8.290 nan 0.000 0.550 117 G N -0.871 108.036 108.800 0.179 0.000 4.332 117 G HA2 0.314 4.275 3.960 0.001 0.000 0.198 117 G HA3 0.314 4.275 3.960 0.001 0.000 0.198 117 G C 0.649 175.622 174.900 0.122 0.000 1.460 117 G CA 0.346 45.529 45.100 0.138 0.000 0.900 117 G HN 1.330 nan 8.290 nan 0.000 0.325 118 A N 1.485 124.414 122.820 0.181 0.000 2.494 118 A HA 0.147 4.467 4.320 0.001 0.000 0.291 118 A C 1.390 178.936 177.584 -0.063 0.000 0.951 118 A CA 1.721 53.751 52.037 -0.013 0.000 1.099 118 A CB -0.255 18.610 19.000 -0.226 0.000 0.783 118 A HN 0.579 nan 8.150 nan 0.000 0.433 119 K N 0.923 121.245 120.400 -0.131 0.000 2.211 119 K HA -0.076 4.245 4.320 0.001 0.000 0.203 119 K C 0.268 176.763 176.600 -0.176 0.000 1.050 119 K CA 1.079 57.277 56.287 -0.149 0.000 0.945 119 K CB -0.023 32.356 32.500 -0.202 0.000 0.732 119 K HN 0.655 nan 8.250 nan 0.000 0.451 120 K N 0.531 120.778 120.400 -0.255 0.000 2.502 120 K HA 0.370 4.690 4.320 0.001 0.000 0.257 120 K C -1.222 175.308 176.600 -0.117 0.000 0.938 120 K CA -0.669 55.522 56.287 -0.160 0.000 0.819 120 K CB 2.770 35.131 32.500 -0.231 0.000 1.333 120 K HN -0.293 nan 8.250 nan 0.000 0.434 121 V N 1.760 121.657 119.914 -0.028 0.000 2.531 121 V HA 0.342 4.463 4.120 0.001 0.000 0.301 121 V C -0.669 175.439 176.094 0.024 0.000 1.034 121 V CA -0.937 61.328 62.300 -0.058 0.000 0.865 121 V CB 2.088 33.923 31.823 0.020 0.000 0.995 121 V HN 0.465 nan 8.190 nan 0.000 0.424 122 V N 6.062 125.977 119.914 0.003 0.000 2.304 122 V HA 0.386 4.506 4.120 0.001 0.000 0.278 122 V C 0.199 176.320 176.094 0.044 0.000 1.018 122 V CA -0.528 61.796 62.300 0.039 0.000 0.814 122 V CB 1.247 33.086 31.823 0.027 0.000 1.021 122 V HN 0.615 nan 8.190 nan 0.000 0.440 123 I N 4.059 124.670 120.570 0.067 0.000 2.710 123 I HA 0.034 4.205 4.170 0.001 0.000 0.286 123 I C 1.158 177.333 176.117 0.097 0.000 1.181 123 I CA 0.816 62.168 61.300 0.086 0.000 1.430 123 I CB 1.306 39.356 38.000 0.084 0.000 1.367 123 I HN 0.733 nan 8.210 nan 0.000 0.577 124 S N 4.397 120.163 115.700 0.110 0.000 2.694 124 S HA 0.719 5.189 4.470 0.001 0.000 0.211 124 S C -0.065 174.621 174.600 0.144 0.000 1.328 124 S CA -0.388 57.909 58.200 0.161 0.000 1.236 124 S CB 0.119 63.348 63.200 0.048 0.000 1.121 124 S HN 0.910 nan 8.310 nan 0.000 0.517 125 A N 1.144 124.051 122.820 0.145 0.000 2.581 125 A HA 0.582 4.902 4.320 0.001 0.000 0.309 125 A C -3.414 174.206 177.584 0.059 0.000 1.022 125 A CA -1.070 51.029 52.037 0.104 0.000 0.833 125 A CB 0.002 19.040 19.000 0.062 0.000 1.208 125 A HN 0.267 nan 8.150 nan 0.000 0.388 126 P HA 0.096 nan 4.420 nan 0.000 0.259 126 P C 0.136 177.432 177.300 -0.006 0.000 1.163 126 P CA 0.914 64.008 63.100 -0.009 0.000 0.760 126 P CB 0.663 32.351 31.700 -0.019 0.000 0.762 127 S N 2.853 118.541 115.700 -0.020 0.000 2.654 127 S HA 0.238 4.708 4.470 0.001 0.000 0.283 127 S C 1.217 175.806 174.600 -0.019 0.000 1.180 127 S CA -0.710 57.486 58.200 -0.007 0.000 1.021 127 S CB 0.809 64.009 63.200 0.001 0.000 1.018 127 S HN 0.419 nan 8.310 nan 0.000 0.532 128 K N 0.763 121.160 120.400 -0.005 0.000 2.116 128 K HA -0.046 4.274 4.320 0.001 0.000 0.203 128 K C 0.135 176.727 176.600 -0.013 0.000 1.052 128 K CA 1.843 58.125 56.287 -0.009 0.000 0.952 128 K CB -0.150 32.351 32.500 0.001 0.000 0.729 128 K HN 0.803 nan 8.250 nan 0.000 0.446 129 D N -0.910 119.487 120.400 -0.007 0.000 2.503 129 D HA 0.191 4.831 4.640 0.001 0.000 0.218 129 D C -0.386 175.906 176.300 -0.014 0.000 1.183 129 D CA -0.449 53.546 54.000 -0.007 0.000 0.827 129 D CB 0.816 41.620 40.800 0.006 0.000 1.034 129 D HN 0.173 nan 8.370 nan 0.000 0.510 130 A N 1.622 124.425 122.820 -0.028 0.000 2.312 130 A HA 0.630 4.950 4.320 0.001 0.000 0.326 130 A C -2.481 175.026 177.584 -0.128 0.000 1.172 130 A CA -1.613 50.397 52.037 -0.045 0.000 0.821 130 A CB 0.888 19.875 19.000 -0.022 0.000 1.166 130 A HN 0.004 nan 8.150 nan 0.000 0.493 131 P HA 0.222 nan 4.420 nan 0.000 0.277 131 P C -0.531 176.224 177.300 -0.908 0.000 1.354 131 P CA 0.175 63.022 63.100 -0.423 0.000 0.891 131 P CB 0.230 31.769 31.700 -0.268 0.000 1.058 132 M N 3.706 122.915 119.600 -0.651 0.000 2.248 132 M HA 0.320 4.801 4.480 0.001 0.000 0.337 132 M C -0.057 175.767 176.300 -0.794 0.000 1.121 132 M CA 0.722 55.674 55.300 -0.580 0.000 1.155 132 M CB -0.001 32.433 32.600 -0.276 0.000 1.514 132 M HN 0.171 nan 8.290 nan 0.000 0.452 133 F N 0.103 120.009 119.950 -0.073 0.000 2.613 133 F HA 0.646 5.173 4.527 0.001 0.000 0.314 133 F C -0.585 175.126 175.800 -0.149 0.000 1.075 133 F CA -1.199 56.741 58.000 -0.100 0.000 0.945 133 F CB 1.638 40.575 39.000 -0.104 0.000 1.310 133 F HN 0.120 nan 8.300 nan 0.000 0.467 134 V N 1.220 121.167 119.914 0.054 0.000 2.380 134 V HA 0.126 4.247 4.120 0.001 0.000 0.272 134 V C -0.644 175.393 176.094 -0.095 0.000 1.011 134 V CA -1.061 61.197 62.300 -0.071 0.000 0.826 134 V CB 0.989 32.761 31.823 -0.085 0.000 1.040 134 V HN 0.920 nan 8.190 nan 0.000 0.441 135 C N 4.488 123.706 119.300 -0.136 0.000 2.040 135 C HA 0.323 4.783 4.460 0.001 0.000 0.431 135 C C 1.587 176.511 174.990 -0.110 0.000 1.468 135 C CA 1.333 60.262 59.018 -0.149 0.000 1.473 135 C CB -1.941 25.706 27.740 -0.156 0.000 2.716 135 C HN 1.323 nan 8.230 nan 0.000 0.621 136 G N 1.887 110.631 108.800 -0.092 0.000 2.200 136 G HA2 -0.038 3.923 3.960 0.001 0.000 0.145 136 G HA3 -0.038 3.923 3.960 0.001 0.000 0.145 136 G C -0.077 174.790 174.900 -0.054 0.000 1.021 136 G CA 0.197 45.257 45.100 -0.066 0.000 0.720 136 G HN 0.588 nan 8.290 nan 0.000 0.494 137 V N -0.006 119.875 119.914 -0.055 0.000 5.317 137 V HA 0.270 4.391 4.120 0.001 0.000 0.120 137 V C 0.946 177.027 176.094 -0.023 0.000 1.105 137 V CA 0.786 63.066 62.300 -0.033 0.000 1.161 137 V CB 0.325 32.132 31.823 -0.028 0.000 1.653 137 V HN 0.428 nan 8.190 nan 0.000 0.610 138 N N 1.236 119.934 118.700 -0.004 0.000 2.416 138 N HA 0.018 4.758 4.740 0.001 0.000 0.267 138 N C 0.808 176.269 175.510 -0.082 0.000 1.294 138 N CA 0.135 53.195 53.050 0.016 0.000 0.891 138 N CB 0.203 38.763 38.487 0.121 0.000 1.238 138 N HN 0.726 nan 8.380 nan 0.000 0.508 139 E N 0.555 120.639 120.200 -0.194 0.000 2.438 139 E HA -0.079 4.271 4.350 0.001 0.000 0.192 139 E C -0.842 175.456 176.600 -0.503 0.000 1.110 139 E CA 0.314 56.438 56.400 -0.461 0.000 0.893 139 E CB -0.125 29.257 29.700 -0.530 0.000 0.990 139 E HN 0.302 nan 8.360 nan 0.000 0.490 140 D N 0.475 120.724 120.400 -0.251 0.000 2.423 140 D HA 0.045 4.685 4.640 0.001 0.000 0.208 140 D C 0.871 177.103 176.300 -0.112 0.000 1.068 140 D CA -0.071 53.883 54.000 -0.077 0.000 0.860 140 D CB 0.282 41.076 40.800 -0.010 0.000 0.992 140 D HN 0.059 nan 8.370 nan 0.000 0.504 141 K N 0.495 120.775 120.400 -0.200 0.000 2.632 141 K HA -0.025 4.295 4.320 0.001 0.000 0.196 141 K C -0.194 176.271 176.600 -0.224 0.000 1.023 141 K CA 0.070 56.291 56.287 -0.110 0.000 1.098 141 K CB -0.256 32.295 32.500 0.085 0.000 0.862 141 K HN 0.298 nan 8.250 nan 0.000 0.504 142 Y N 1.632 121.638 120.300 -0.490 0.000 2.354 142 Y HA 0.149 4.699 4.550 0.001 0.000 0.322 142 Y C 0.186 176.022 175.900 -0.106 0.000 1.253 142 Y CA -0.404 57.461 58.100 -0.392 0.000 1.272 142 Y CB 1.139 39.334 38.460 -0.442 0.000 1.255 142 Y HN 0.023 nan 8.280 nan 0.000 0.500 143 T N -0.623 113.231 114.554 -1.166 0.000 2.932 143 T HA 0.231 4.581 4.350 0.001 0.000 0.318 143 T C 0.177 174.354 174.700 -0.873 0.000 1.265 143 T CA -0.349 61.325 62.100 -0.709 0.000 1.036 143 T CB 0.917 69.582 68.868 -0.340 0.000 1.209 143 T HN 0.632 nan 8.240 nan 0.000 0.484 144 S N 0.135 115.623 115.700 -0.354 0.000 2.595 144 S HA -0.102 4.369 4.470 0.001 0.000 0.235 144 S C 1.144 175.675 174.600 -0.114 0.000 0.974 144 S CA 0.942 59.061 58.200 -0.135 0.000 0.942 144 S CB -0.573 62.617 63.200 -0.016 0.000 0.766 144 S HN 0.882 nan 8.310 nan 0.000 0.536 145 D N 0.900 121.199 120.400 -0.169 0.000 2.349 145 D HA 0.103 4.744 4.640 0.001 0.000 0.214 145 D C 0.247 176.505 176.300 -0.070 0.000 1.063 145 D CA -0.293 53.652 54.000 -0.092 0.000 0.847 145 D CB -0.123 40.631 40.800 -0.078 0.000 0.933 145 D HN 0.490 nan 8.370 nan 0.000 0.513 146 I N 1.398 121.904 120.570 -0.106 0.000 2.354 146 I HA 0.175 4.346 4.170 0.001 0.000 0.292 146 I C 0.257 176.440 176.117 0.111 0.000 0.989 146 I CA -0.727 60.576 61.300 0.005 0.000 1.188 146 I CB 1.872 39.892 38.000 0.034 0.000 1.342 146 I HN -0.329 nan 8.210 nan 0.000 0.457 147 D N 4.631 125.090 120.400 0.099 0.000 2.414 147 D HA 0.161 4.802 4.640 0.001 0.000 0.237 147 D C 0.623 177.000 176.300 0.127 0.000 0.975 147 D CA 0.980 55.042 54.000 0.104 0.000 0.917 147 D CB 0.402 41.233 40.800 0.051 0.000 1.061 147 D HN 0.165 nan 8.370 nan 0.000 0.480 148 I N 2.262 122.898 120.570 0.110 0.000 2.395 148 I HA 0.265 4.436 4.170 0.001 0.000 0.289 148 I C 0.334 176.527 176.117 0.126 0.000 1.023 148 I CA -0.695 60.670 61.300 0.108 0.000 1.350 148 I CB 0.886 38.938 38.000 0.087 0.000 1.409 148 I HN -0.164 nan 8.210 nan 0.000 0.507 149 V N 2.552 122.539 119.914 0.121 0.000 3.147 149 V HA 0.670 4.791 4.120 0.001 0.000 0.299 149 V C -0.665 175.456 176.094 0.045 0.000 1.302 149 V CA -0.652 61.709 62.300 0.102 0.000 1.015 149 V CB 1.855 33.828 31.823 0.249 0.000 1.086 149 V HN 0.716 nan 8.190 nan 0.000 0.437 150 S N 1.716 117.392 115.700 -0.040 0.000 2.537 150 S HA 0.603 5.074 4.470 0.001 0.000 0.301 150 S C -0.308 174.253 174.600 -0.066 0.000 1.092 150 S CA -0.401 57.778 58.200 -0.035 0.000 1.048 150 S CB 1.260 64.427 63.200 -0.054 0.000 1.053 150 S HN 1.197 nan 8.310 nan 0.000 0.501 151 N N 2.945 121.635 118.700 -0.016 0.000 3.194 151 N HA 0.533 5.273 4.740 0.001 0.000 0.271 151 N C 0.344 175.767 175.510 -0.144 0.000 1.308 151 N CA 0.421 53.429 53.050 -0.069 0.000 1.042 151 N CB 0.043 38.499 38.487 -0.053 0.000 1.310 151 N HN 0.945 nan 8.380 nan 0.000 0.502 152 A N 1.005 123.743 122.820 -0.137 0.000 5.868 152 A HA -0.163 4.158 4.320 0.001 0.000 0.338 152 A C 0.160 177.712 177.584 -0.055 0.000 1.815 152 A CA 1.120 53.074 52.037 -0.138 0.000 0.862 152 A CB -1.763 17.114 19.000 -0.206 0.000 1.325 152 A HN 1.112 nan 8.150 nan 0.000 0.427 153 S N -2.830 112.835 115.700 -0.059 0.000 2.588 153 S HA 0.489 4.959 4.470 0.001 0.000 0.275 153 S C 1.051 175.704 174.600 0.088 0.000 1.130 153 S CA 0.110 58.400 58.200 0.149 0.000 0.855 153 S CB 0.868 64.112 63.200 0.073 0.000 1.116 153 S HN 2.479 nan 8.310 nan 0.000 0.472 154 C N 0.378 119.857 119.300 0.297 0.000 2.400 154 C HA -0.170 4.290 4.460 0.001 0.000 0.278 154 C C 2.115 176.899 174.990 -0.343 0.000 1.183 154 C CA 1.898 60.995 59.018 0.132 0.000 1.837 154 C CB -2.340 25.465 27.740 0.108 0.000 2.129 154 C HN 0.897 nan 8.230 nan 0.000 0.485 155 T N 0.467 114.843 114.554 -0.297 0.000 2.925 155 T HA -0.007 4.343 4.350 0.001 0.000 0.245 155 T C 1.911 176.423 174.700 -0.313 0.000 1.025 155 T CA 1.795 63.651 62.100 -0.407 0.000 1.149 155 T CB -0.625 68.132 68.868 -0.186 0.000 0.866 155 T HN 0.665 nan 8.240 nan 0.000 0.437 156 T N 2.956 117.391 114.554 -0.199 0.000 2.721 156 T HA -0.159 4.192 4.350 0.001 0.000 0.268 156 T C 1.717 176.296 174.700 -0.203 0.000 1.038 156 T CA 1.020 63.019 62.100 -0.168 0.000 1.145 156 T CB -0.376 68.412 68.868 -0.134 0.000 0.858 156 T HN 0.327 nan 8.240 nan 0.000 0.459 157 N N -0.098 118.442 118.700 -0.267 0.000 2.550 157 N HA 0.001 4.742 4.740 0.001 0.000 0.186 157 N C 1.715 177.071 175.510 -0.256 0.000 1.110 157 N CA 0.392 53.277 53.050 -0.274 0.000 0.912 157 N CB -0.091 38.183 38.487 -0.355 0.000 0.968 157 N HN 0.432 nan 8.380 nan 0.000 0.448 158 C N -0.651 118.466 119.300 -0.305 0.000 2.464 158 C HA 0.234 4.695 4.460 0.001 0.000 0.348 158 C C 2.439 177.351 174.990 -0.131 0.000 1.367 158 C CA -0.241 58.627 59.018 -0.249 0.000 2.012 158 C CB -0.826 26.639 27.740 -0.457 0.000 2.434 158 C HN 0.266 nan 8.230 nan 0.000 0.536 159 L N 2.109 123.251 121.223 -0.135 0.000 2.072 159 L HA 0.203 4.543 4.340 0.001 0.000 0.205 159 L C 2.610 179.430 176.870 -0.083 0.000 1.079 159 L CA 2.356 57.144 54.840 -0.087 0.000 0.752 159 L CB -0.911 41.097 42.059 -0.084 0.000 0.906 159 L HN 0.396 nan 8.230 nan 0.000 0.436 160 A N 0.470 123.230 122.820 -0.099 0.000 1.848 160 A HA -0.198 4.122 4.320 0.001 0.000 0.217 160 A C 0.112 177.655 177.584 -0.068 0.000 1.220 160 A CA 2.424 54.410 52.037 -0.085 0.000 0.645 160 A CB -2.237 16.706 19.000 -0.095 0.000 0.842 160 A HN 0.400 nan 8.150 nan 0.000 0.451 161 P HA -0.136 nan 4.420 nan 0.000 0.218 161 P C 1.557 178.828 177.300 -0.048 0.000 1.146 161 P CA 1.051 64.118 63.100 -0.055 0.000 0.813 161 P CB -0.030 31.636 31.700 -0.056 0.000 0.778 162 L N -0.097 121.094 121.223 -0.054 0.000 2.007 162 L HA 0.020 4.360 4.340 0.001 0.000 0.205 162 L C 2.208 179.050 176.870 -0.048 0.000 1.073 162 L CA 2.052 56.853 54.840 -0.065 0.000 0.744 162 L CB -1.618 40.401 42.059 -0.066 0.000 0.898 162 L HN -0.128 nan 8.230 nan 0.000 0.435 163 A N -0.826 121.969 122.820 -0.041 0.000 2.131 163 A HA -0.245 4.076 4.320 0.001 0.000 0.220 163 A C 2.235 179.828 177.584 0.015 0.000 1.158 163 A CA 1.853 53.877 52.037 -0.023 0.000 0.665 163 A CB -0.601 18.365 19.000 -0.057 0.000 0.795 163 A HN 0.495 nan 8.150 nan 0.000 0.460 164 K N -0.181 120.219 120.400 -0.001 0.000 1.980 164 K HA -0.029 4.292 4.320 0.001 0.000 0.208 164 K C 1.631 178.247 176.600 0.027 0.000 1.043 164 K CA 1.879 58.176 56.287 0.017 0.000 0.938 164 K CB -0.732 31.760 32.500 -0.015 0.000 0.724 164 K HN 0.114 nan 8.250 nan 0.000 0.438 165 V N 0.980 120.891 119.914 -0.006 0.000 2.469 165 V HA -0.210 3.911 4.120 0.001 0.000 0.251 165 V C 2.046 178.152 176.094 0.020 0.000 1.064 165 V CA 1.602 63.888 62.300 -0.023 0.000 1.066 165 V CB -0.482 31.311 31.823 -0.050 0.000 0.667 165 V HN 0.258 nan 8.190 nan 0.000 0.461 166 I N -1.074 119.560 120.570 0.105 0.000 2.716 166 I HA -0.070 4.100 4.170 0.001 0.000 0.259 166 I C 2.241 178.510 176.117 0.253 0.000 1.172 166 I CA 1.174 62.653 61.300 0.298 0.000 1.478 166 I CB -0.547 37.587 38.000 0.225 0.000 1.104 166 I HN 0.273 nan 8.210 nan 0.000 0.439 167 H N 0.531 119.629 119.070 0.047 0.000 2.448 167 H HA -0.001 4.556 4.556 0.001 0.000 0.292 167 H C 1.507 176.819 175.328 -0.026 0.000 1.035 167 H CA 1.225 57.287 56.048 0.023 0.000 1.349 167 H CB 0.098 29.863 29.762 0.006 0.000 1.425 167 H HN 0.176 nan 8.280 nan 0.000 0.539 168 D N -0.523 119.863 120.400 -0.023 0.000 2.317 168 D HA -0.049 4.591 4.640 0.001 0.000 0.211 168 D C 0.569 176.742 176.300 -0.211 0.000 0.966 168 D CA 0.645 54.579 54.000 -0.111 0.000 0.876 168 D CB 0.227 40.981 40.800 -0.077 0.000 0.927 168 D HN 0.434 nan 8.370 nan 0.000 0.519 169 N N -1.350 117.167 118.700 -0.304 0.000 2.118 169 N HA 0.087 4.827 4.740 0.001 0.000 0.226 169 N C 0.067 174.979 175.510 -0.996 0.000 1.305 169 N CA 0.023 52.687 53.050 -0.643 0.000 0.890 169 N CB 1.077 39.062 38.487 -0.836 0.000 1.118 169 N HN 0.074 nan 8.380 nan 0.000 0.511 170 F N -0.058 119.855 119.950 -0.062 0.000 1.806 170 F HA 0.368 4.896 4.527 0.001 0.000 0.245 170 F C 0.716 176.492 175.800 -0.040 0.000 1.158 170 F CA 0.303 58.280 58.000 -0.038 0.000 1.289 170 F CB 0.401 39.394 39.000 -0.013 0.000 1.718 170 F HN -0.102 nan 8.300 nan 0.000 0.480 171 G N 1.896 110.799 108.800 0.172 0.000 2.781 171 G HA2 0.051 4.012 3.960 0.001 0.000 0.468 171 G HA3 0.051 4.012 3.960 0.001 0.000 0.468 171 G C -1.036 173.996 174.900 0.220 0.000 1.186 171 G CA -0.925 44.238 45.100 0.104 0.000 1.220 171 G HN 0.180 nan 8.290 nan 0.000 0.564 172 I N 3.889 124.701 120.570 0.405 0.000 2.322 172 I HA 0.185 4.356 4.170 0.001 0.000 0.292 172 I C 1.326 177.539 176.117 0.159 0.000 1.060 172 I CA -0.903 60.540 61.300 0.237 0.000 1.309 172 I CB 0.731 38.804 38.000 0.121 0.000 1.415 172 I HN 0.364 nan 8.210 nan 0.000 0.492 173 I N 5.280 125.918 120.570 0.113 0.000 2.364 173 I HA -0.013 4.158 4.170 0.001 0.000 0.241 173 I C 1.393 177.546 176.117 0.060 0.000 1.082 173 I CA 1.417 62.770 61.300 0.088 0.000 1.401 173 I CB -0.564 37.489 38.000 0.088 0.000 1.126 173 I HN 0.655 nan 8.210 nan 0.000 0.429 174 E N 0.101 120.339 120.200 0.064 0.000 2.623 174 E HA 0.556 4.907 4.350 0.001 0.000 0.146 174 E C -0.340 176.280 176.600 0.033 0.000 0.887 174 E CA -0.685 55.743 56.400 0.046 0.000 0.843 174 E CB 1.391 31.132 29.700 0.068 0.000 2.109 174 E HN 0.079 nan 8.360 nan 0.000 0.407 175 G N 0.443 109.263 108.800 0.033 0.000 3.101 175 G HA2 0.174 4.134 3.960 0.001 0.000 0.672 175 G HA3 0.174 4.134 3.960 0.001 0.000 0.672 175 G C -1.124 173.767 174.900 -0.015 0.000 1.331 175 G CA -0.578 44.517 45.100 -0.010 0.000 0.925 175 G HN 0.308 nan 8.290 nan 0.000 0.596 176 L N 2.723 123.934 121.223 -0.020 0.000 2.334 176 L HA 0.846 5.186 4.340 0.001 0.000 0.270 176 L C 0.743 177.596 176.870 -0.027 0.000 1.018 176 L CA -1.092 53.740 54.840 -0.014 0.000 0.811 176 L CB 2.151 44.214 42.059 0.007 0.000 1.271 176 L HN 0.721 nan 8.230 nan 0.000 0.443 177 M N 0.589 120.174 119.600 -0.025 0.000 2.761 177 M HA 0.645 5.125 4.480 0.001 0.000 0.305 177 M C -1.556 174.733 176.300 -0.018 0.000 1.235 177 M CA -0.118 55.168 55.300 -0.023 0.000 0.850 177 M CB 2.598 35.181 32.600 -0.030 0.000 1.744 177 M HN 0.653 nan 8.290 nan 0.000 0.480 178 T N 0.907 115.458 114.554 -0.004 0.000 3.159 178 T HA 0.431 4.781 4.350 0.001 0.000 0.343 178 T C -1.240 173.481 174.700 0.034 0.000 1.364 178 T CA -0.848 61.254 62.100 0.003 0.000 1.102 178 T CB 1.659 70.575 68.868 0.080 0.000 1.263 178 T HN 0.747 nan 8.240 nan 0.000 0.477 179 T N -0.990 113.586 114.554 0.037 0.000 2.840 179 T HA 0.565 4.915 4.350 0.001 0.000 0.287 179 T C -0.304 174.491 174.700 0.158 0.000 0.991 179 T CA -0.735 61.414 62.100 0.082 0.000 0.964 179 T CB 1.155 70.081 68.868 0.095 0.000 0.954 179 T HN 0.383 nan 8.240 nan 0.000 0.438 180 V N 4.694 124.685 119.914 0.129 0.000 2.153 180 V HA 0.191 4.312 4.120 0.001 0.000 0.250 180 V C 0.196 176.379 176.094 0.148 0.000 1.334 180 V CA -0.405 61.992 62.300 0.160 0.000 1.249 180 V CB -1.581 30.284 31.823 0.069 0.000 1.371 180 V HN 0.921 nan 8.190 nan 0.000 0.498 181 H N 3.349 122.461 119.070 0.070 0.000 2.502 181 H HA 0.676 5.232 4.556 0.001 0.000 0.327 181 H C 0.400 175.771 175.328 0.072 0.000 1.099 181 H CA -0.154 55.933 56.048 0.064 0.000 1.323 181 H CB 1.428 31.252 29.762 0.104 0.000 1.450 181 H HN 0.596 nan 8.280 nan 0.000 0.502 182 A N 5.103 127.959 122.820 0.061 0.000 2.364 182 A HA 0.281 4.602 4.320 0.001 0.000 0.258 182 A C 0.770 178.169 177.584 -0.310 0.000 1.131 182 A CA 0.084 52.067 52.037 -0.091 0.000 0.800 182 A CB -0.381 18.648 19.000 0.048 0.000 1.086 182 A HN 0.866 nan 8.150 nan 0.000 0.508 183 I N -2.243 118.236 120.570 -0.151 0.000 3.473 183 I HA 0.563 4.733 4.170 0.001 0.000 0.251 183 I C 0.421 176.448 176.117 -0.149 0.000 1.240 183 I CA 0.164 61.378 61.300 -0.144 0.000 1.030 183 I CB 0.103 38.052 38.000 -0.086 0.000 1.541 183 I HN 0.774 nan 8.210 nan 0.000 0.805 184 T N -2.269 112.228 114.554 -0.095 0.000 2.830 184 T HA 0.556 4.906 4.350 0.001 0.000 0.322 184 T C -0.040 174.638 174.700 -0.035 0.000 1.501 184 T CA -0.332 61.738 62.100 -0.051 0.000 1.036 184 T CB 1.283 70.126 68.868 -0.041 0.000 1.379 184 T HN 0.859 nan 8.240 nan 0.000 0.493 185 A N 0.803 123.612 122.820 -0.019 0.000 2.263 185 A HA 0.219 4.540 4.320 0.001 0.000 0.205 185 A C 1.899 179.469 177.584 -0.024 0.000 1.226 185 A CA 1.286 53.312 52.037 -0.020 0.000 0.810 185 A CB -1.312 17.681 19.000 -0.011 0.000 0.784 185 A HN 1.195 nan 8.150 nan 0.000 0.486 186 T N -3.397 111.144 114.554 -0.023 0.000 3.037 186 T HA 0.158 4.509 4.350 0.001 0.000 0.251 186 T C 0.767 175.456 174.700 -0.019 0.000 1.079 186 T CA -0.001 62.088 62.100 -0.019 0.000 1.067 186 T CB -0.038 68.825 68.868 -0.008 0.000 0.948 186 T HN 0.563 nan 8.240 nan 0.000 0.496 187 Q N 0.965 120.748 119.800 -0.028 0.000 2.199 187 Q HA 0.502 4.842 4.340 0.001 0.000 0.232 187 Q C -0.487 175.491 176.000 -0.037 0.000 0.969 187 Q CA -1.085 54.700 55.803 -0.029 0.000 0.925 187 Q CB 0.948 29.661 28.738 -0.041 0.000 1.198 187 Q HN 0.055 nan 8.270 nan 0.000 0.494 188 K N 0.688 121.065 120.400 -0.037 0.000 2.106 188 K HA 0.209 4.530 4.320 0.001 0.000 0.246 188 K C 1.054 177.611 176.600 -0.072 0.000 0.987 188 K CA -0.206 56.055 56.287 -0.044 0.000 0.904 188 K CB 0.996 33.477 32.500 -0.031 0.000 1.071 188 K HN 0.817 nan 8.250 nan 0.000 0.453 189 T N -2.960 111.547 114.554 -0.079 0.000 2.894 189 T HA 0.017 4.368 4.350 0.001 0.000 0.258 189 T C 1.225 175.841 174.700 -0.139 0.000 1.043 189 T CA 0.543 62.565 62.100 -0.130 0.000 1.141 189 T CB -0.252 68.555 68.868 -0.101 0.000 0.873 189 T HN 0.406 nan 8.240 nan 0.000 0.449 190 V N -0.700 119.178 119.914 -0.060 0.000 3.113 190 V HA 0.610 4.730 4.120 0.001 0.000 0.316 190 V C -1.391 174.700 176.094 -0.004 0.000 1.125 190 V CA -1.476 60.818 62.300 -0.011 0.000 1.026 190 V CB 1.311 33.148 31.823 0.022 0.000 1.080 190 V HN 0.034 nan 8.190 nan 0.000 0.444 191 D N 1.963 122.374 120.400 0.018 0.000 2.554 191 D HA 0.449 5.089 4.640 0.001 0.000 0.251 191 D C 0.354 176.646 176.300 -0.013 0.000 1.213 191 D CA 2.048 56.051 54.000 0.006 0.000 0.900 191 D CB 0.283 41.090 40.800 0.012 0.000 1.135 191 D HN 1.147 nan 8.370 nan 0.000 0.522 192 G N 2.090 110.877 108.800 -0.023 0.000 2.619 192 G HA2 0.565 4.526 3.960 0.001 0.000 0.296 192 G HA3 0.565 4.526 3.960 0.001 0.000 0.296 192 G C -2.922 171.950 174.900 -0.048 0.000 1.334 192 G CA -1.543 43.537 45.100 -0.033 0.000 0.934 192 G HN 0.126 nan 8.290 nan 0.000 0.476 193 P HA 0.264 nan 4.420 nan 0.000 0.267 193 P C -0.366 176.909 177.300 -0.042 0.000 1.205 193 P CA 0.176 63.229 63.100 -0.079 0.000 0.765 193 P CB 1.323 32.982 31.700 -0.069 0.000 0.828 194 S N 2.242 117.923 115.700 -0.031 0.000 2.539 194 S HA 0.247 4.718 4.470 0.001 0.000 0.235 194 S C 1.172 175.834 174.600 0.102 0.000 1.326 194 S CA -0.370 57.853 58.200 0.039 0.000 1.183 194 S CB -0.173 63.071 63.200 0.073 0.000 1.073 194 S HN 0.322 nan 8.310 nan 0.000 0.480 195 S N 4.530 120.275 115.700 0.076 0.000 2.432 195 S HA -0.271 4.200 4.470 0.001 0.000 0.266 195 S C 1.707 176.437 174.600 0.217 0.000 1.076 195 S CA 1.789 60.058 58.200 0.114 0.000 1.320 195 S CB -0.357 62.885 63.200 0.069 0.000 1.222 195 S HN 0.793 nan 8.310 nan 0.000 0.439 196 K N 0.398 120.888 120.400 0.151 0.000 2.243 196 K HA 0.086 4.406 4.320 0.001 0.000 0.201 196 K C 0.193 176.873 176.600 0.133 0.000 1.051 196 K CA 0.770 57.133 56.287 0.125 0.000 0.970 196 K CB -0.002 32.532 32.500 0.056 0.000 0.755 196 K HN 0.206 nan 8.250 nan 0.000 0.465 197 D N -0.242 120.258 120.400 0.167 0.000 2.485 197 D HA 0.039 4.679 4.640 0.001 0.000 0.256 197 D C 0.256 176.718 176.300 0.269 0.000 1.141 197 D CA -0.552 53.539 54.000 0.152 0.000 0.942 197 D CB 0.128 40.977 40.800 0.082 0.000 1.003 197 D HN -0.040 nan 8.370 nan 0.000 0.507 198 W N 2.318 123.619 121.300 0.001 0.000 2.298 198 W HA -0.179 4.485 4.660 0.006 0.000 0.328 198 W C 2.149 178.673 176.519 0.008 0.000 1.259 198 W CA 0.727 58.075 57.345 0.005 0.000 1.251 198 W CB -0.782 28.682 29.460 0.007 0.000 1.161 198 W HN 0.385 nan 8.180 nan 0.000 0.466 199 R N -0.712 119.949 120.500 0.268 0.000 2.119 199 R HA -0.163 4.178 4.340 0.001 0.000 0.246 199 R C 2.283 178.650 176.300 0.112 0.000 1.146 199 R CA 1.666 57.860 56.100 0.157 0.000 0.962 199 R CB -1.453 28.913 30.300 0.109 0.000 0.863 199 R HN 0.329 nan 8.270 nan 0.000 0.442 200 G N -0.130 108.732 108.800 0.103 0.000 2.625 200 G HA2 -0.105 3.855 3.960 0.001 0.000 0.214 200 G HA3 -0.105 3.855 3.960 0.001 0.000 0.214 200 G C 1.074 176.004 174.900 0.051 0.000 1.132 200 G CA 0.585 45.723 45.100 0.064 0.000 0.782 200 G HN 0.445 nan 8.290 nan 0.000 0.538 201 G N -0.203 108.637 108.800 0.066 0.000 3.371 201 G HA2 0.261 4.222 3.960 0.001 0.000 0.248 201 G HA3 0.261 4.222 3.960 0.001 0.000 0.248 201 G C 0.617 175.525 174.900 0.014 0.000 1.161 201 G CA -0.519 44.597 45.100 0.027 0.000 0.796 201 G HN 0.104 nan 8.290 nan 0.000 0.539 202 R N 0.132 120.649 120.500 0.029 0.000 2.720 202 R HA 0.584 4.924 4.340 0.001 0.000 0.272 202 R C 0.228 176.536 176.300 0.013 0.000 0.991 202 R CA -0.817 55.301 56.100 0.029 0.000 1.010 202 R CB 1.017 31.349 30.300 0.054 0.000 1.141 202 R HN 0.078 nan 8.270 nan 0.000 0.494 203 A N 1.459 124.292 122.820 0.023 0.000 2.592 203 A HA 0.079 4.400 4.320 0.001 0.000 0.250 203 A C 1.351 178.890 177.584 -0.074 0.000 1.017 203 A CA 0.966 52.991 52.037 -0.021 0.000 0.794 203 A CB -0.193 18.875 19.000 0.114 0.000 0.917 203 A HN 0.867 nan 8.150 nan 0.000 0.515 204 A N 3.151 125.872 122.820 -0.165 0.000 1.828 204 A HA 0.026 4.346 4.320 0.001 0.000 0.215 204 A C 1.942 179.423 177.584 -0.171 0.000 1.203 204 A CA 1.751 53.700 52.037 -0.147 0.000 0.614 204 A CB -0.980 17.927 19.000 -0.154 0.000 0.844 204 A HN 1.820 nan 8.150 nan 0.000 0.445 205 S N -1.658 113.826 115.700 -0.358 0.000 2.815 205 S HA 0.506 4.976 4.470 0.001 0.000 0.254 205 S C 0.128 174.696 174.600 -0.053 0.000 1.197 205 S CA -0.245 57.796 58.200 -0.265 0.000 1.216 205 S CB -0.885 62.153 63.200 -0.272 0.000 0.871 205 S HN 0.492 nan 8.310 nan 0.000 0.473 206 F N -0.478 119.478 119.950 0.010 0.000 3.087 206 F HA 0.318 4.845 4.527 -0.000 0.000 0.371 206 F C 0.178 175.985 175.800 0.013 0.000 1.144 206 F CA -1.063 56.942 58.000 0.009 0.000 1.030 206 F CB 0.477 39.481 39.000 0.007 0.000 1.366 206 F HN 0.242 nan 8.300 nan 0.000 0.522 207 N N 0.456 119.264 118.700 0.180 0.000 2.405 207 N HA 0.520 5.261 4.740 0.001 0.000 0.285 207 N C -0.846 174.719 175.510 0.091 0.000 1.262 207 N CA -0.592 52.529 53.050 0.119 0.000 0.773 207 N CB 2.345 40.893 38.487 0.103 0.000 1.490 207 N HN -0.058 nan 8.380 nan 0.000 0.486 208 I N 1.616 122.236 120.570 0.083 0.000 2.517 208 I HA 0.309 4.479 4.170 0.001 0.000 0.289 208 I C -0.553 175.648 176.117 0.140 0.000 1.149 208 I CA -0.233 61.119 61.300 0.086 0.000 1.189 208 I CB -0.271 37.745 38.000 0.026 0.000 1.641 208 I HN 0.319 nan 8.210 nan 0.000 0.560 209 I N 6.676 127.325 120.570 0.130 0.000 2.494 209 I HA 0.128 4.299 4.170 0.001 0.000 0.289 209 I C -1.849 174.369 176.117 0.168 0.000 1.106 209 I CA -1.342 60.037 61.300 0.131 0.000 1.369 209 I CB 0.053 38.103 38.000 0.083 0.000 1.410 209 I HN 0.183 nan 8.210 nan 0.000 0.523 210 P HA 0.329 nan 4.420 nan 0.000 0.282 210 P C -0.908 176.384 177.300 -0.013 0.000 1.259 210 P CA -0.355 62.801 63.100 0.094 0.000 0.826 210 P CB 1.847 33.634 31.700 0.145 0.000 1.064 211 S N -0.675 114.961 115.700 -0.106 0.000 2.578 211 S HA 0.462 4.933 4.470 0.001 0.000 0.272 211 S C -0.474 174.065 174.600 -0.102 0.000 1.145 211 S CA -0.740 57.419 58.200 -0.067 0.000 0.835 211 S CB 0.402 63.594 63.200 -0.015 0.000 1.104 211 S HN 0.544 nan 8.310 nan 0.000 0.458 212 S N 0.560 116.215 115.700 -0.074 0.000 2.614 212 S HA 0.705 5.176 4.470 0.001 0.000 0.265 212 S C -0.056 174.516 174.600 -0.046 0.000 1.303 212 S CA -0.288 57.868 58.200 -0.073 0.000 1.000 212 S CB 1.157 64.321 63.200 -0.061 0.000 0.935 212 S HN 1.368 nan 8.310 nan 0.000 0.551 213 T N 0.246 114.772 114.554 -0.046 0.000 3.170 213 T HA 0.509 4.859 4.350 0.001 0.000 0.315 213 T C 1.131 175.811 174.700 -0.033 0.000 0.967 213 T CA -0.132 61.952 62.100 -0.027 0.000 1.024 213 T CB 0.360 69.217 68.868 -0.020 0.000 1.018 213 T HN 0.829 nan 8.240 nan 0.000 0.449 214 G N 2.671 111.454 108.800 -0.028 0.000 2.462 214 G HA2 -0.059 3.902 3.960 0.001 0.000 0.220 214 G HA3 -0.059 3.902 3.960 0.001 0.000 0.220 214 G C 1.825 176.701 174.900 -0.040 0.000 1.121 214 G CA 0.992 46.072 45.100 -0.033 0.000 0.758 214 G HN 1.085 nan 8.290 nan 0.000 0.559 215 A N 1.217 124.013 122.820 -0.040 0.000 2.023 215 A HA -0.015 4.305 4.320 0.001 0.000 0.223 215 A C 2.736 180.285 177.584 -0.059 0.000 1.180 215 A CA 2.521 54.525 52.037 -0.055 0.000 0.659 215 A CB -0.876 18.087 19.000 -0.062 0.000 0.817 215 A HN 0.995 nan 8.150 nan 0.000 0.466 216 A N -0.329 122.460 122.820 -0.051 0.000 1.862 216 A HA -0.230 4.090 4.320 0.001 0.000 0.214 216 A C 1.930 179.483 177.584 -0.052 0.000 1.228 216 A CA 2.047 54.054 52.037 -0.050 0.000 0.665 216 A CB -0.511 18.462 19.000 -0.045 0.000 0.845 216 A HN 0.470 nan 8.150 nan 0.000 0.459 217 K N -0.105 120.266 120.400 -0.047 0.000 2.596 217 K HA 0.423 4.743 4.320 0.001 0.000 0.211 217 K C 0.955 177.526 176.600 -0.049 0.000 1.046 217 K CA 0.475 56.734 56.287 -0.047 0.000 1.202 217 K CB -0.223 32.253 32.500 -0.039 0.000 0.925 217 K HN 0.432 nan 8.250 nan 0.000 0.486 218 A N -0.113 122.675 122.820 -0.054 0.000 2.220 218 A HA 0.078 4.398 4.320 0.001 0.000 0.211 218 A C 1.350 178.894 177.584 -0.066 0.000 1.176 218 A CA 0.106 52.109 52.037 -0.057 0.000 0.834 218 A CB 0.433 19.399 19.000 -0.057 0.000 0.868 218 A HN 0.176 nan 8.150 nan 0.000 0.488 219 V N -0.445 119.429 119.914 -0.067 0.000 3.649 219 V HA 0.062 4.182 4.120 0.001 0.000 0.275 219 V C 2.089 178.143 176.094 -0.067 0.000 1.281 219 V CA 1.118 63.375 62.300 -0.072 0.000 1.143 219 V CB 0.039 31.815 31.823 -0.077 0.000 0.892 219 V HN 0.549 nan 8.190 nan 0.000 0.441 220 G N -0.245 108.519 108.800 -0.060 0.000 2.985 220 G HA2 -0.001 3.960 3.960 0.001 0.000 0.209 220 G HA3 -0.001 3.960 3.960 0.001 0.000 0.209 220 G C 1.383 176.257 174.900 -0.045 0.000 1.165 220 G CA 0.071 45.138 45.100 -0.054 0.000 0.776 220 G HN 0.466 nan 8.290 nan 0.000 0.541 221 K N -0.367 120.004 120.400 -0.048 0.000 2.306 221 K HA 0.117 4.437 4.320 0.001 0.000 0.200 221 K C 2.471 179.051 176.600 -0.034 0.000 1.083 221 K CA 0.691 56.952 56.287 -0.044 0.000 0.959 221 K CB 0.295 32.758 32.500 -0.061 0.000 0.994 221 K HN 0.167 nan 8.250 nan 0.000 0.492 222 V N -0.229 119.661 119.914 -0.040 0.000 2.453 222 V HA 0.017 4.137 4.120 0.001 0.000 0.247 222 V C 1.055 177.147 176.094 -0.004 0.000 1.048 222 V CA 1.071 63.362 62.300 -0.015 0.000 1.049 222 V CB -0.400 31.404 31.823 -0.033 0.000 0.672 222 V HN 0.105 nan 8.190 nan 0.000 0.457 223 L N 1.116 122.323 121.223 -0.026 0.000 2.502 223 L HA 0.387 4.727 4.340 0.001 0.000 0.247 223 L C -1.786 175.064 176.870 -0.033 0.000 1.180 223 L CA -1.468 53.356 54.840 -0.026 0.000 0.956 223 L CB 1.618 43.647 42.059 -0.050 0.000 1.282 223 L HN 0.136 nan 8.230 nan 0.000 0.470 224 P HA -0.230 nan 4.420 nan 0.000 0.220 224 P C 1.069 178.361 177.300 -0.013 0.000 1.142 224 P CA 1.173 64.266 63.100 -0.011 0.000 0.801 224 P CB 0.285 31.988 31.700 0.004 0.000 0.764 225 D N -0.476 119.917 120.400 -0.011 0.000 2.123 225 D HA -0.071 4.570 4.640 0.001 0.000 0.200 225 D C 0.775 177.042 176.300 -0.056 0.000 0.976 225 D CA 0.673 54.675 54.000 0.003 0.000 0.831 225 D CB -0.163 40.680 40.800 0.072 0.000 0.974 225 D HN 0.156 nan 8.370 nan 0.000 0.469 226 L N 2.429 123.570 121.223 -0.136 0.000 2.391 226 L HA 0.113 4.454 4.340 0.001 0.000 0.249 226 L C 0.487 177.304 176.870 -0.089 0.000 1.308 226 L CA -0.326 54.413 54.840 -0.168 0.000 1.209 226 L CB -0.432 41.485 42.059 -0.236 0.000 1.401 226 L HN -0.042 nan 8.230 nan 0.000 0.416 227 N N 1.670 120.338 118.700 -0.054 0.000 2.420 227 N HA 0.153 4.894 4.740 0.001 0.000 0.249 227 N C 1.087 176.579 175.510 -0.030 0.000 1.033 227 N CA 0.919 53.947 53.050 -0.036 0.000 0.944 227 N CB 1.550 40.025 38.487 -0.021 0.000 1.113 227 N HN 0.649 nan 8.380 nan 0.000 0.502 228 G N 4.365 113.146 108.800 -0.032 0.000 2.377 228 G HA2 -0.372 3.588 3.960 0.001 0.000 0.250 228 G HA3 -0.372 3.588 3.960 0.001 0.000 0.250 228 G C 0.983 175.870 174.900 -0.023 0.000 1.039 228 G CA 0.657 45.742 45.100 -0.024 0.000 0.625 228 G HN 0.681 nan 8.290 nan 0.000 0.526 229 K N 0.107 120.489 120.400 -0.030 0.000 2.589 229 K HA 0.148 4.468 4.320 0.001 0.000 0.195 229 K C 1.014 177.597 176.600 -0.029 0.000 1.042 229 K CA 0.784 57.055 56.287 -0.026 0.000 0.940 229 K CB -0.080 32.393 32.500 -0.046 0.000 0.776 229 K HN 0.516 nan 8.250 nan 0.000 0.487 230 L N -2.065 119.137 121.223 -0.035 0.000 2.357 230 L HA 0.465 4.806 4.340 0.001 0.000 0.244 230 L C -0.312 176.540 176.870 -0.030 0.000 1.115 230 L CA -1.035 53.785 54.840 -0.034 0.000 0.919 230 L CB 2.456 44.484 42.059 -0.051 0.000 1.532 230 L HN -0.161 nan 8.230 nan 0.000 0.416 231 T N -1.400 113.136 114.554 -0.031 0.000 2.913 231 T HA 0.500 4.850 4.350 0.001 0.000 0.313 231 T C -1.289 173.392 174.700 -0.032 0.000 1.817 231 T CA 0.115 62.196 62.100 -0.032 0.000 1.016 231 T CB 0.833 69.686 68.868 -0.026 0.000 1.978 231 T HN 1.327 nan 8.240 nan 0.000 0.538 232 G N 0.907 109.683 108.800 -0.040 0.000 2.341 232 G HA2 0.655 4.615 3.960 0.001 0.000 0.299 232 G HA3 0.655 4.615 3.960 0.001 0.000 0.299 232 G C -1.319 173.537 174.900 -0.074 0.000 1.274 232 G CA 0.197 45.268 45.100 -0.049 0.000 0.853 232 G HN 1.334 nan 8.290 nan 0.000 0.493 233 M N -1.155 118.378 119.600 -0.111 0.000 3.262 233 M HA 0.940 5.421 4.480 0.001 0.000 0.297 233 M C -0.006 176.151 176.300 -0.238 0.000 1.356 233 M CA -0.527 54.667 55.300 -0.176 0.000 0.757 233 M CB 1.270 33.733 32.600 -0.228 0.000 1.851 233 M HN 1.608 nan 8.290 nan 0.000 0.428 234 S N -1.261 114.217 115.700 -0.369 0.000 2.671 234 S HA 0.890 5.360 4.470 0.001 0.000 0.277 234 S C -1.747 172.493 174.600 -0.599 0.000 1.165 234 S CA -0.779 57.216 58.200 -0.342 0.000 0.822 234 S CB 1.434 64.595 63.200 -0.065 0.000 1.150 234 S HN 0.648 nan 8.310 nan 0.000 0.479 235 F N 0.708 120.694 119.950 0.060 0.000 2.745 235 F HA 0.497 5.024 4.527 0.000 0.000 0.343 235 F C 0.152 175.980 175.800 0.047 0.000 1.196 235 F CA -0.695 57.332 58.000 0.045 0.000 1.021 235 F CB 1.701 40.721 39.000 0.034 0.000 1.297 235 F HN 0.372 nan 8.300 nan 0.000 0.486 236 R N 2.927 123.535 120.500 0.180 0.000 2.288 236 R HA 0.433 4.774 4.340 0.001 0.000 0.330 236 R C -0.465 175.884 176.300 0.082 0.000 1.069 236 R CA -0.271 55.876 56.100 0.078 0.000 0.941 236 R CB 0.761 31.065 30.300 0.007 0.000 0.998 236 R HN 0.480 nan 8.270 nan 0.000 0.452 237 V N 1.234 121.190 119.914 0.070 0.000 2.667 237 V HA 0.515 4.635 4.120 0.001 0.000 0.308 237 V C -2.302 173.813 176.094 0.034 0.000 1.048 237 V CA -3.047 59.290 62.300 0.061 0.000 0.928 237 V CB 1.934 33.799 31.823 0.071 0.000 1.004 237 V HN 0.432 nan 8.190 nan 0.000 0.444 238 P HA 0.194 nan 4.420 nan 0.000 0.245 238 P C -0.542 176.774 177.300 0.027 0.000 1.347 238 P CA 0.960 64.073 63.100 0.023 0.000 1.314 238 P CB -0.463 31.272 31.700 0.059 0.000 1.679 239 T N 0.969 115.532 114.554 0.015 0.000 3.071 239 T HA 0.082 4.433 4.350 0.001 0.000 0.311 239 T C 0.895 175.603 174.700 0.012 0.000 1.042 239 T CA -0.394 61.723 62.100 0.028 0.000 1.028 239 T CB 1.861 70.767 68.868 0.064 0.000 1.068 239 T HN -0.092 nan 8.240 nan 0.000 0.451 240 V N 1.409 121.325 119.914 0.005 0.000 2.407 240 V HA -0.000 4.120 4.120 0.001 0.000 0.248 240 V C 0.566 176.672 176.094 0.020 0.000 1.055 240 V CA 2.202 64.499 62.300 -0.005 0.000 1.049 240 V CB -0.060 31.748 31.823 -0.024 0.000 0.662 240 V HN 0.903 nan 8.190 nan 0.000 0.455 241 D N -3.125 117.301 120.400 0.043 0.000 2.759 241 D HA 0.504 5.145 4.640 0.001 0.000 0.321 241 D C -0.945 175.445 176.300 0.151 0.000 1.267 241 D CA 0.708 54.770 54.000 0.103 0.000 0.933 241 D CB 2.201 43.039 40.800 0.063 0.000 1.431 241 D HN 0.090 nan 8.370 nan 0.000 0.504 242 V N -0.541 119.499 119.914 0.211 0.000 3.620 242 V HA 0.093 4.214 4.120 0.001 0.000 0.517 242 V C -0.543 175.639 176.094 0.147 0.000 0.682 242 V CA 0.301 62.737 62.300 0.227 0.000 2.072 242 V CB -1.316 30.674 31.823 0.277 0.000 2.489 242 V HN 0.675 nan 8.190 nan 0.000 0.513 243 S N -0.068 115.562 115.700 -0.117 0.000 2.587 243 S HA 0.810 5.280 4.470 0.001 0.000 0.269 243 S C -0.739 173.379 174.600 -0.803 0.000 1.154 243 S CA -0.029 57.930 58.200 -0.402 0.000 0.824 243 S CB 2.227 65.126 63.200 -0.501 0.000 1.118 243 S HN 1.933 nan 8.310 nan 0.000 0.462 244 V N 1.306 120.828 119.914 -0.652 0.000 2.962 244 V HA 0.836 4.956 4.120 0.001 0.000 0.313 244 V C -1.332 174.576 176.094 -0.311 0.000 1.099 244 V CA -0.475 61.379 62.300 -0.745 0.000 0.971 244 V CB 2.017 32.998 31.823 -1.403 0.000 1.028 244 V HN 0.728 nan 8.190 nan 0.000 0.430 245 V N 3.878 123.686 119.914 -0.176 0.000 2.483 245 V HA 0.484 4.604 4.120 0.001 0.000 0.295 245 V C -0.649 175.409 176.094 -0.059 0.000 1.035 245 V CA -0.326 61.961 62.300 -0.023 0.000 0.896 245 V CB 1.736 33.599 31.823 0.066 0.000 0.986 245 V HN 0.977 nan 8.190 nan 0.000 0.447 246 D N 3.964 124.350 120.400 -0.022 0.000 2.460 246 D HA 0.272 4.913 4.640 0.001 0.000 0.268 246 D C -0.693 175.602 176.300 -0.009 0.000 1.153 246 D CA -0.401 53.592 54.000 -0.012 0.000 0.929 246 D CB 0.850 41.658 40.800 0.014 0.000 1.015 246 D HN 0.340 nan 8.370 nan 0.000 0.502 247 L N 2.959 124.175 121.223 -0.012 0.000 2.282 247 L HA 0.434 4.775 4.340 0.001 0.000 0.287 247 L C -0.374 176.454 176.870 -0.070 0.000 1.075 247 L CA 0.052 54.873 54.840 -0.032 0.000 0.839 247 L CB 0.813 42.857 42.059 -0.025 0.000 1.219 247 L HN 0.090 nan 8.230 nan 0.000 0.434 248 T N 5.343 119.834 114.554 -0.105 0.000 3.151 248 T HA 0.269 4.620 4.350 0.001 0.000 0.332 248 T C -0.133 174.402 174.700 -0.275 0.000 1.245 248 T CA -0.039 61.927 62.100 -0.223 0.000 1.019 248 T CB 0.166 68.913 68.868 -0.201 0.000 1.109 248 T HN 0.459 nan 8.240 nan 0.000 0.621 249 V N 3.657 123.417 119.914 -0.255 0.000 2.617 249 V HA 0.640 4.760 4.120 0.001 0.000 0.298 249 V C -0.023 175.944 176.094 -0.212 0.000 1.048 249 V CA -1.129 61.066 62.300 -0.176 0.000 0.964 249 V CB 1.532 33.302 31.823 -0.087 0.000 1.004 249 V HN 0.720 nan 8.190 nan 0.000 0.466 250 R N 5.853 126.345 120.500 -0.015 0.000 2.445 250 R HA 0.702 5.042 4.340 0.001 0.000 0.308 250 R C -0.613 175.757 176.300 0.116 0.000 0.961 250 R CA -0.595 55.611 56.100 0.176 0.000 0.862 250 R CB 1.392 31.929 30.300 0.395 0.000 1.144 250 R HN 0.864 nan 8.270 nan 0.000 0.447 251 I N -0.486 120.148 120.570 0.107 0.000 3.023 251 I HA 0.475 4.646 4.170 0.001 0.000 0.312 251 I C 0.453 176.628 176.117 0.096 0.000 1.056 251 I CA -0.839 60.516 61.300 0.092 0.000 1.033 251 I CB 2.183 40.212 38.000 0.049 0.000 1.233 251 I HN 0.741 nan 8.210 nan 0.000 0.462 252 E N 1.767 122.026 120.200 0.099 0.000 2.094 252 E HA 0.059 4.409 4.350 0.001 0.000 0.193 252 E C 0.840 177.489 176.600 0.082 0.000 0.950 252 E CA -0.087 56.362 56.400 0.082 0.000 0.842 252 E CB 0.297 30.040 29.700 0.073 0.000 0.816 252 E HN 0.587 nan 8.360 nan 0.000 0.465 253 K N 1.866 122.331 120.400 0.108 0.000 2.095 253 K HA 0.177 4.497 4.320 0.001 0.000 0.258 253 K C -0.890 175.790 176.600 0.133 0.000 1.120 253 K CA -0.014 56.344 56.287 0.118 0.000 1.026 253 K CB -0.032 32.553 32.500 0.141 0.000 1.256 253 K HN 0.239 nan 8.250 nan 0.000 0.360 254 A N 3.134 126.006 122.820 0.086 0.000 2.573 254 A HA 0.131 4.451 4.320 0.001 0.000 0.266 254 A C 0.020 177.652 177.584 0.079 0.000 1.007 254 A CA 0.956 53.034 52.037 0.068 0.000 0.878 254 A CB -0.319 18.714 19.000 0.056 0.000 0.886 254 A HN 0.770 nan 8.150 nan 0.000 0.507 255 A N 3.076 125.918 122.820 0.036 0.000 2.454 255 A HA 0.822 5.142 4.320 0.001 0.000 0.302 255 A C 0.256 177.833 177.584 -0.013 0.000 1.079 255 A CA 0.050 52.104 52.037 0.028 0.000 0.731 255 A CB 1.120 20.102 19.000 -0.030 0.000 1.299 255 A HN 1.933 nan 8.150 nan 0.000 0.413 256 S N 0.193 115.914 115.700 0.034 0.000 2.585 256 S HA 0.370 4.840 4.470 0.001 0.000 0.277 256 S C 0.686 175.334 174.600 0.080 0.000 1.241 256 S CA -0.272 57.968 58.200 0.067 0.000 1.041 256 S CB 0.521 63.773 63.200 0.086 0.000 0.987 256 S HN 0.925 nan 8.310 nan 0.000 0.512 257 Y N 2.065 122.365 120.300 0.001 0.000 2.219 257 Y HA -0.247 4.304 4.550 0.001 0.000 0.283 257 Y C 1.313 177.262 175.900 0.083 0.000 1.191 257 Y CA 2.326 60.445 58.100 0.031 0.000 1.199 257 Y CB -0.622 37.873 38.460 0.057 0.000 0.972 257 Y HN 0.816 nan 8.280 nan 0.000 0.527 258 D N -0.689 119.762 120.400 0.085 0.000 2.162 258 D HA -0.041 4.600 4.640 0.001 0.000 0.203 258 D C 2.165 178.483 176.300 0.030 0.000 0.967 258 D CA 1.269 55.291 54.000 0.038 0.000 0.840 258 D CB -0.398 40.456 40.800 0.089 0.000 0.972 258 D HN 0.373 nan 8.370 nan 0.000 0.482 259 A N -0.102 122.759 122.820 0.068 0.000 2.216 259 A HA -0.046 4.275 4.320 0.001 0.000 0.214 259 A C 1.914 179.648 177.584 0.250 0.000 1.160 259 A CA 0.724 52.846 52.037 0.142 0.000 0.725 259 A CB -0.545 18.570 19.000 0.192 0.000 0.784 259 A HN 0.213 nan 8.150 nan 0.000 0.472 260 I N -1.159 119.457 120.570 0.076 0.000 2.499 260 I HA -0.108 4.062 4.170 0.001 0.000 0.243 260 I C 2.227 178.341 176.117 -0.004 0.000 1.085 260 I CA 0.755 62.084 61.300 0.049 0.000 1.422 260 I CB -0.321 37.537 38.000 -0.236 0.000 1.165 260 I HN 0.126 nan 8.210 nan 0.000 0.440 261 K N 0.792 121.153 120.400 -0.066 0.000 2.034 261 K HA -0.245 4.075 4.320 0.001 0.000 0.214 261 K C 2.282 178.789 176.600 -0.156 0.000 1.051 261 K CA 2.088 58.405 56.287 0.050 0.000 0.931 261 K CB -0.526 32.034 32.500 0.101 0.000 0.715 261 K HN 0.177 nan 8.250 nan 0.000 0.446 262 S N 0.325 115.972 115.700 -0.088 0.000 2.387 262 S HA -0.204 4.266 4.470 0.001 0.000 0.230 262 S C 1.969 176.493 174.600 -0.126 0.000 1.035 262 S CA 1.331 59.466 58.200 -0.109 0.000 1.014 262 S CB -0.219 62.962 63.200 -0.031 0.000 0.836 262 S HN 0.406 nan 8.310 nan 0.000 0.466 263 A N 1.454 124.235 122.820 -0.065 0.000 1.835 263 A HA 0.169 4.489 4.320 0.001 0.000 0.213 263 A C 2.072 179.585 177.584 -0.118 0.000 1.210 263 A CA 1.215 53.207 52.037 -0.074 0.000 0.605 263 A CB -0.902 18.096 19.000 -0.004 0.000 0.860 263 A HN 0.577 nan 8.150 nan 0.000 0.447 264 I N -0.161 120.335 120.570 -0.123 0.000 2.502 264 I HA -0.289 3.882 4.170 0.001 0.000 0.258 264 I C 2.456 178.472 176.117 -0.169 0.000 1.172 264 I CA 1.888 63.101 61.300 -0.146 0.000 1.430 264 I CB -0.171 37.676 38.000 -0.255 0.000 1.086 264 I HN 0.448 nan 8.210 nan 0.000 0.440 265 K N 0.727 120.883 120.400 -0.405 0.000 2.078 265 K HA -0.020 4.301 4.320 0.001 0.000 0.203 265 K C 2.035 178.510 176.600 -0.208 0.000 1.043 265 K CA 1.054 57.036 56.287 -0.509 0.000 0.960 265 K CB 0.071 32.016 32.500 -0.926 0.000 0.761 265 K HN 0.025 nan 8.250 nan 0.000 0.448 266 S N 0.481 116.072 115.700 -0.181 0.000 2.584 266 S HA -0.028 4.443 4.470 0.001 0.000 0.240 266 S C 1.263 175.813 174.600 -0.083 0.000 0.975 266 S CA 0.748 58.884 58.200 -0.106 0.000 0.949 266 S CB 0.094 63.237 63.200 -0.095 0.000 0.761 266 S HN 0.472 nan 8.310 nan 0.000 0.536 267 A N 0.839 123.607 122.820 -0.086 0.000 2.229 267 A HA 0.202 4.522 4.320 0.001 0.000 0.211 267 A C 1.970 179.534 177.584 -0.033 0.000 1.193 267 A CA 0.569 52.569 52.037 -0.062 0.000 0.879 267 A CB -0.049 18.909 19.000 -0.071 0.000 0.911 267 A HN 0.504 nan 8.150 nan 0.000 0.492 268 S N -0.576 115.112 115.700 -0.020 0.000 2.511 268 S HA 0.090 4.560 4.470 0.001 0.000 0.214 268 S C 1.115 175.730 174.600 0.024 0.000 0.997 268 S CA 0.513 58.728 58.200 0.026 0.000 0.908 268 S CB -0.111 63.143 63.200 0.091 0.000 0.803 268 S HN 0.554 nan 8.310 nan 0.000 0.504 269 E N 0.987 121.186 120.200 -0.001 0.000 2.358 269 E HA 0.163 4.513 4.350 0.001 0.000 0.195 269 E C 1.518 178.118 176.600 -0.000 0.000 1.010 269 E CA 0.749 57.151 56.400 0.004 0.000 0.856 269 E CB 0.063 29.756 29.700 -0.012 0.000 0.795 269 E HN 0.736 nan 8.360 nan 0.000 0.504 270 G N -0.018 108.777 108.800 -0.009 0.000 3.159 270 G HA2 -0.060 3.901 3.960 0.001 0.000 0.185 270 G HA3 -0.060 3.901 3.960 0.001 0.000 0.185 270 G C 1.207 176.099 174.900 -0.014 0.000 1.523 270 G CA -0.301 44.793 45.100 -0.010 0.000 0.752 270 G HN -0.115 nan 8.290 nan 0.000 0.964 271 K N 0.385 120.772 120.400 -0.022 0.000 1.984 271 K HA 0.270 4.591 4.320 0.001 0.000 0.209 271 K C 1.223 177.810 176.600 -0.021 0.000 1.046 271 K CA 0.964 57.236 56.287 -0.025 0.000 0.934 271 K CB -0.321 32.158 32.500 -0.035 0.000 0.717 271 K HN 0.257 nan 8.250 nan 0.000 0.438 272 L N 0.713 121.926 121.223 -0.017 0.000 3.154 272 L HA 0.230 4.570 4.340 0.001 0.000 0.266 272 L C -0.308 176.563 176.870 0.001 0.000 1.300 272 L CA -0.242 54.590 54.840 -0.014 0.000 1.028 272 L CB 0.387 42.435 42.059 -0.018 0.000 1.412 272 L HN -0.050 nan 8.230 nan 0.000 0.564 273 K N 0.641 121.044 120.400 0.005 0.000 2.447 273 K HA 0.296 4.616 4.320 0.001 0.000 0.281 273 K C 1.325 177.936 176.600 0.018 0.000 1.031 273 K CA 1.061 57.359 56.287 0.019 0.000 1.019 273 K CB 0.291 32.801 32.500 0.016 0.000 0.918 273 K HN 0.352 nan 8.250 nan 0.000 0.476 274 G N 3.773 112.592 108.800 0.031 0.000 2.205 274 G HA2 -0.245 3.716 3.960 0.001 0.000 0.261 274 G HA3 -0.245 3.716 3.960 0.001 0.000 0.261 274 G C 0.415 175.323 174.900 0.014 0.000 0.980 274 G CA 0.398 45.515 45.100 0.029 0.000 0.632 274 G HN 0.611 nan 8.290 nan 0.000 0.533 275 I N 0.168 120.741 120.570 0.005 0.000 4.154 275 I HA 0.595 4.766 4.170 0.001 0.000 0.334 275 I C 0.376 176.490 176.117 -0.004 0.000 1.371 275 I CA 0.002 61.293 61.300 -0.015 0.000 1.110 275 I CB 0.860 38.842 38.000 -0.031 0.000 1.085 275 I HN 0.343 nan 8.210 nan 0.000 0.398 276 I N -0.492 120.092 120.570 0.024 0.000 2.739 276 I HA 0.527 4.697 4.170 0.001 0.000 0.288 276 I C -0.815 175.353 176.117 0.086 0.000 1.582 276 I CA -0.478 60.850 61.300 0.047 0.000 1.035 276 I CB 1.387 39.406 38.000 0.033 0.000 1.432 276 I HN 0.008 nan 8.210 nan 0.000 0.444 277 G N 4.065 112.939 108.800 0.123 0.000 2.685 277 G HA2 0.646 4.607 3.960 0.001 0.000 0.298 277 G HA3 0.646 4.607 3.960 0.001 0.000 0.298 277 G C -2.411 172.663 174.900 0.290 0.000 1.277 277 G CA -0.450 44.750 45.100 0.166 0.000 0.986 277 G HN 0.542 nan 8.290 nan 0.000 0.487 278 Y N 0.368 120.746 120.300 0.131 0.000 2.361 278 Y HA 0.527 5.078 4.550 0.001 0.000 0.328 278 Y C -0.643 175.326 175.900 0.114 0.000 1.044 278 Y CA -1.061 57.137 58.100 0.164 0.000 1.085 278 Y CB 1.871 40.428 38.460 0.162 0.000 1.194 278 Y HN 0.689 nan 8.280 nan 0.000 0.438 279 V N 2.035 121.728 119.914 -0.369 0.000 2.841 279 V HA 0.643 4.764 4.120 0.001 0.000 0.310 279 V C -0.980 174.841 176.094 -0.455 0.000 1.090 279 V CA -0.981 61.148 62.300 -0.285 0.000 0.930 279 V CB 2.171 33.988 31.823 -0.010 0.000 1.014 279 V HN 0.780 nan 8.190 nan 0.000 0.425 280 E N 2.644 122.654 120.200 -0.317 0.000 3.406 280 E HA 0.488 4.838 4.350 0.001 0.000 0.210 280 E C -0.996 175.531 176.600 -0.121 0.000 1.167 280 E CA -0.199 56.055 56.400 -0.243 0.000 1.132 280 E CB 1.032 30.623 29.700 -0.182 0.000 1.309 280 E HN 0.850 nan 8.360 nan 0.000 0.424 281 E N 1.079 121.215 120.200 -0.107 0.000 2.321 281 E HA 0.125 4.475 4.350 0.001 0.000 0.278 281 E C -1.163 175.377 176.600 -0.100 0.000 0.902 281 E CA -0.813 55.533 56.400 -0.090 0.000 0.758 281 E CB 1.565 31.210 29.700 -0.092 0.000 1.213 281 E HN 0.141 nan 8.360 nan 0.000 0.426 282 D N 3.332 123.680 120.400 -0.088 0.000 2.750 282 D HA 0.018 4.659 4.640 0.001 0.000 0.225 282 D C 0.233 176.442 176.300 -0.151 0.000 1.067 282 D CA 0.773 54.719 54.000 -0.090 0.000 1.223 282 D CB -0.331 40.428 40.800 -0.067 0.000 1.143 282 D HN 0.237 nan 8.370 nan 0.000 0.460 283 L N -0.163 120.925 121.223 -0.225 0.000 2.744 283 L HA 0.544 4.885 4.340 0.001 0.000 0.218 283 L C 0.795 177.379 176.870 -0.477 0.000 1.190 283 L CA -0.827 53.766 54.840 -0.413 0.000 0.869 283 L CB 0.539 42.213 42.059 -0.642 0.000 1.652 283 L HN 0.013 nan 8.230 nan 0.000 0.519 284 V N -4.814 114.647 119.914 -0.754 0.000 3.253 284 V HA 0.303 4.423 4.120 0.001 0.000 0.300 284 V C 0.561 176.002 176.094 -1.089 0.000 1.398 284 V CA -0.150 61.719 62.300 -0.719 0.000 1.067 284 V CB 1.068 32.678 31.823 -0.355 0.000 1.102 284 V HN 0.800 nan 8.190 nan 0.000 0.455 285 S N 0.588 115.798 115.700 -0.817 0.000 2.377 285 S HA -0.300 4.171 4.470 0.001 0.000 0.224 285 S C 1.996 176.402 174.600 -0.324 0.000 1.042 285 S CA 2.990 60.907 58.200 -0.471 0.000 1.086 285 S CB -1.663 61.598 63.200 0.101 0.000 0.995 285 S HN 2.212 nan 8.310 nan 0.000 0.428 286 T N 0.252 114.663 114.554 -0.238 0.000 2.760 286 T HA -0.212 4.139 4.350 0.001 0.000 0.269 286 T C 1.396 175.950 174.700 -0.243 0.000 1.047 286 T CA 1.740 63.732 62.100 -0.179 0.000 1.139 286 T CB -1.029 67.752 68.868 -0.146 0.000 0.855 286 T HN 0.408 nan 8.240 nan 0.000 0.471 287 D N 0.613 120.747 120.400 -0.443 0.000 2.263 287 D HA -0.032 4.608 4.640 0.001 0.000 0.208 287 D C 1.188 177.273 176.300 -0.358 0.000 0.971 287 D CA 0.833 54.553 54.000 -0.468 0.000 0.867 287 D CB -0.291 40.094 40.800 -0.691 0.000 0.929 287 D HN 0.474 nan 8.370 nan 0.000 0.492 288 F N 0.677 120.530 119.950 -0.162 0.000 2.797 288 F HA 0.065 4.593 4.527 0.000 0.000 0.302 288 F C 0.911 176.725 175.800 0.023 0.000 1.130 288 F CA -0.608 57.357 58.000 -0.058 0.000 1.387 288 F CB -0.565 38.417 39.000 -0.029 0.000 1.107 288 F HN -0.330 nan 8.300 nan 0.000 0.577 289 V N 0.994 120.988 119.914 0.133 0.000 2.584 289 V HA 0.241 4.362 4.120 0.001 0.000 0.303 289 V C 1.203 177.353 176.094 0.093 0.000 1.035 289 V CA 0.703 63.071 62.300 0.114 0.000 1.172 289 V CB -0.306 31.513 31.823 -0.007 0.000 0.896 289 V HN 0.634 nan 8.190 nan 0.000 0.486 290 G N 3.470 112.345 108.800 0.124 0.000 2.248 290 G HA2 -0.187 3.774 3.960 0.001 0.000 0.263 290 G HA3 -0.187 3.774 3.960 0.001 0.000 0.263 290 G C -0.213 174.694 174.900 0.011 0.000 1.082 290 G CA 0.134 45.079 45.100 -0.258 0.000 0.863 290 G HN 0.832 nan 8.290 nan 0.000 0.495 291 D N 0.352 120.946 120.400 0.324 0.000 2.392 291 D HA 0.487 5.128 4.640 0.001 0.000 0.228 291 D C 1.700 178.259 176.300 0.432 0.000 1.074 291 D CA 0.172 54.369 54.000 0.329 0.000 0.838 291 D CB 0.988 41.940 40.800 0.252 0.000 1.067 291 D HN 0.254 nan 8.370 nan 0.000 0.511 292 S N 3.334 119.268 115.700 0.390 0.000 2.474 292 S HA -0.052 4.418 4.470 0.001 0.000 0.235 292 S C 1.009 175.673 174.600 0.108 0.000 0.997 292 S CA 0.066 58.403 58.200 0.229 0.000 0.949 292 S CB 0.081 63.398 63.200 0.195 0.000 0.766 292 S HN 0.292 nan 8.310 nan 0.000 0.517 293 R N 2.017 122.588 120.500 0.119 0.000 2.570 293 R HA 0.331 4.671 4.340 0.001 0.000 0.277 293 R C 1.365 177.699 176.300 0.056 0.000 1.039 293 R CA 0.450 56.593 56.100 0.070 0.000 1.065 293 R CB 0.191 30.533 30.300 0.070 0.000 0.964 293 R HN 0.177 nan 8.270 nan 0.000 0.428 294 S N 0.169 115.875 115.700 0.010 0.000 2.399 294 S HA -0.076 4.394 4.470 0.001 0.000 0.231 294 S C 0.472 175.069 174.600 -0.005 0.000 1.022 294 S CA 1.250 59.433 58.200 -0.028 0.000 0.983 294 S CB 0.059 63.212 63.200 -0.080 0.000 0.803 294 S HN 0.593 nan 8.310 nan 0.000 0.480 295 S N -0.000 115.718 115.700 0.031 0.000 2.550 295 S HA 0.449 4.919 4.470 0.001 0.000 0.274 295 S C -1.173 173.480 174.600 0.087 0.000 1.110 295 S CA -0.782 57.460 58.200 0.070 0.000 1.013 295 S CB 0.029 63.246 63.200 0.029 0.000 1.152 295 S HN 0.060 nan 8.310 nan 0.000 0.450 296 I N 4.520 125.126 120.570 0.060 0.000 2.662 296 I HA 0.534 4.705 4.170 0.001 0.000 0.291 296 I C -0.205 176.040 176.117 0.213 0.000 1.046 296 I CA -0.321 61.002 61.300 0.040 0.000 1.361 296 I CB 0.663 38.479 38.000 -0.307 0.000 1.429 296 I HN 0.630 nan 8.210 nan 0.000 0.558 297 F N 4.642 124.649 119.950 0.094 0.000 2.467 297 F HA 0.362 4.889 4.527 0.001 0.000 0.336 297 F C -0.039 175.846 175.800 0.141 0.000 1.123 297 F CA -1.164 56.921 58.000 0.142 0.000 0.964 297 F CB 0.917 40.038 39.000 0.202 0.000 1.136 297 F HN 0.415 nan 8.300 nan 0.000 0.447 298 D N 5.485 125.729 120.400 -0.260 0.000 2.483 298 D HA 0.240 4.880 4.640 0.001 0.000 0.220 298 D C 1.048 176.912 176.300 -0.726 0.000 1.173 298 D CA 0.282 54.132 54.000 -0.250 0.000 0.964 298 D CB 1.238 42.156 40.800 0.196 0.000 1.046 298 D HN 0.789 nan 8.370 nan 0.000 0.517 299 A N 3.556 125.802 122.820 -0.957 0.000 2.194 299 A HA -0.202 4.119 4.320 0.001 0.000 0.220 299 A C 1.833 179.374 177.584 -0.072 0.000 1.162 299 A CA 1.278 52.912 52.037 -0.672 0.000 0.674 299 A CB 0.064 18.757 19.000 -0.512 0.000 0.789 299 A HN 0.449 nan 8.150 nan 0.000 0.470 300 K N -1.274 119.076 120.400 -0.083 0.000 2.267 300 K HA 0.325 4.645 4.320 0.001 0.000 0.213 300 K C 2.331 178.946 176.600 0.025 0.000 1.060 300 K CA 0.621 56.922 56.287 0.023 0.000 0.935 300 K CB -0.460 32.034 32.500 -0.010 0.000 1.096 300 K HN 0.231 nan 8.250 nan 0.000 0.468 301 A N 2.259 125.100 122.820 0.036 0.000 1.997 301 A HA -0.109 4.211 4.320 0.001 0.000 0.221 301 A C 1.463 179.063 177.584 0.027 0.000 1.172 301 A CA 1.706 53.775 52.037 0.054 0.000 0.645 301 A CB -1.411 17.666 19.000 0.129 0.000 0.813 301 A HN 0.391 nan 8.150 nan 0.000 0.454 302 G N -1.221 107.621 108.800 0.071 0.000 2.491 302 G HA2 0.406 4.367 3.960 0.001 0.000 0.238 302 G HA3 0.406 4.367 3.960 0.001 0.000 0.238 302 G C -0.299 174.491 174.900 -0.183 0.000 1.277 302 G CA 0.087 45.242 45.100 0.092 0.000 0.851 302 G HN 0.544 nan 8.290 nan 0.000 0.573 303 I N 0.233 120.702 120.570 -0.167 0.000 3.145 303 I HA 0.757 4.927 4.170 0.001 0.000 0.313 303 I C -0.454 175.544 176.117 -0.199 0.000 1.122 303 I CA -1.297 59.841 61.300 -0.271 0.000 0.987 303 I CB 2.276 40.192 38.000 -0.140 0.000 1.236 303 I HN 0.657 nan 8.210 nan 0.000 0.453 304 A N 4.497 127.209 122.820 -0.179 0.000 2.381 304 A HA 0.475 4.795 4.320 0.001 0.000 0.299 304 A C -0.433 177.149 177.584 -0.004 0.000 1.049 304 A CA -0.472 51.529 52.037 -0.060 0.000 0.715 304 A CB 1.533 20.521 19.000 -0.019 0.000 1.222 304 A HN 0.754 nan 8.150 nan 0.000 0.428 305 L N 2.041 123.303 121.223 0.065 0.000 2.095 305 L HA 0.208 4.548 4.340 0.001 0.000 0.204 305 L C 0.583 177.506 176.870 0.089 0.000 1.080 305 L CA 2.366 57.272 54.840 0.109 0.000 0.759 305 L CB -0.460 41.747 42.059 0.247 0.000 0.914 305 L HN 0.976 nan 8.230 nan 0.000 0.439 306 N N -3.819 114.945 118.700 0.108 0.000 3.277 306 N HA 0.143 4.884 4.740 0.001 0.000 0.278 306 N C -0.814 174.742 175.510 0.077 0.000 1.544 306 N CA -0.364 52.735 53.050 0.081 0.000 0.869 306 N CB -0.191 38.342 38.487 0.076 0.000 1.584 306 N HN -0.142 nan 8.380 nan 0.000 0.564 307 D N -0.860 119.576 120.400 0.059 0.000 2.355 307 D HA 0.067 4.707 4.640 0.001 0.000 0.253 307 D C -0.334 175.991 176.300 0.042 0.000 1.187 307 D CA 0.702 54.727 54.000 0.043 0.000 0.900 307 D CB -0.647 40.178 40.800 0.042 0.000 0.915 307 D HN 0.488 nan 8.370 nan 0.000 0.516 308 N N -0.769 117.978 118.700 0.079 0.000 1.952 308 N HA 0.058 4.798 4.740 0.001 0.000 0.228 308 N C -0.782 174.852 175.510 0.207 0.000 1.398 308 N CA -0.285 52.827 53.050 0.105 0.000 0.817 308 N CB 0.857 39.403 38.487 0.098 0.000 1.101 308 N HN -0.068 nan 8.380 nan 0.000 0.498 309 F N 2.509 122.456 119.950 -0.005 0.000 2.716 309 F HA 0.526 5.053 4.527 0.001 0.000 0.354 309 F C -0.507 175.295 175.800 0.002 0.000 1.168 309 F CA -1.242 56.757 58.000 -0.000 0.000 1.045 309 F CB 0.790 39.792 39.000 0.003 0.000 1.311 309 F HN -0.187 nan 8.300 nan 0.000 0.477 310 V N 1.819 121.585 119.914 -0.246 0.000 3.113 310 V HA 0.692 4.812 4.120 0.001 0.000 0.316 310 V C -1.266 174.687 176.094 -0.235 0.000 1.125 310 V CA -1.136 61.062 62.300 -0.171 0.000 1.026 310 V CB 2.073 33.873 31.823 -0.038 0.000 1.080 310 V HN 0.618 nan 8.190 nan 0.000 0.444 311 K N 1.564 121.901 120.400 -0.104 0.000 2.463 311 K HA 0.754 5.075 4.320 0.001 0.000 0.255 311 K C -1.741 174.897 176.600 0.063 0.000 0.942 311 K CA -0.689 55.558 56.287 -0.066 0.000 0.814 311 K CB 1.609 34.070 32.500 -0.065 0.000 1.122 311 K HN 0.847 nan 8.250 nan 0.000 0.425 312 L N 3.957 125.232 121.223 0.086 0.000 2.365 312 L HA 0.573 4.913 4.340 0.001 0.000 0.273 312 L C -0.805 176.182 176.870 0.195 0.000 1.000 312 L CA -1.406 53.575 54.840 0.234 0.000 0.819 312 L CB 2.021 44.179 42.059 0.164 0.000 1.284 312 L HN 0.296 nan 8.230 nan 0.000 0.418 313 V N 1.928 122.012 119.914 0.283 0.000 2.459 313 V HA 0.781 4.902 4.120 0.001 0.000 0.295 313 V C -0.030 176.185 176.094 0.200 0.000 1.029 313 V CA -0.413 61.957 62.300 0.117 0.000 0.874 313 V CB 1.666 33.501 31.823 0.021 0.000 0.985 313 V HN 0.865 nan 8.190 nan 0.000 0.438 314 A N 4.620 127.467 122.820 0.045 0.000 2.357 314 A HA 0.700 5.020 4.320 0.001 0.000 0.295 314 A C -1.327 176.246 177.584 -0.018 0.000 1.121 314 A CA -0.543 51.570 52.037 0.126 0.000 0.742 314 A CB 0.572 19.678 19.000 0.177 0.000 1.181 314 A HN 0.780 nan 8.150 nan 0.000 0.454 315 W N 1.744 123.029 121.300 -0.024 0.000 2.261 315 W HA 0.569 5.229 4.660 0.000 0.000 0.323 315 W C -0.102 176.309 176.519 -0.180 0.000 1.243 315 W CA 0.609 57.842 57.345 -0.187 0.000 1.210 315 W CB 0.857 30.036 29.460 -0.469 0.000 1.149 315 W HN 0.677 nan 8.180 nan 0.000 0.562 316 Y N -0.164 120.237 120.300 0.169 0.000 2.519 316 Y HA 0.263 4.813 4.550 0.000 0.000 0.336 316 Y C -0.952 175.077 175.900 0.216 0.000 1.089 316 Y CA -2.060 56.105 58.100 0.108 0.000 1.025 316 Y CB 0.932 39.422 38.460 0.051 0.000 1.318 316 Y HN 0.340 nan 8.280 nan 0.000 0.452 317 D N 4.416 125.061 120.400 0.410 0.000 2.483 317 D HA 0.021 4.662 4.640 0.001 0.000 0.220 317 D C 0.720 177.303 176.300 0.472 0.000 1.173 317 D CA 0.169 54.418 54.000 0.414 0.000 0.964 317 D CB 0.244 41.313 40.800 0.449 0.000 1.046 317 D HN 0.858 nan 8.370 nan 0.000 0.517 318 N N 3.828 122.858 118.700 0.549 0.000 2.073 318 N HA -0.292 4.448 4.740 0.001 0.000 0.199 318 N C 0.986 176.692 175.510 0.327 0.000 1.023 318 N CA 1.448 54.797 53.050 0.498 0.000 0.880 318 N CB -0.234 38.542 38.487 0.481 0.000 1.052 318 N HN 0.536 nan 8.380 nan 0.000 0.449 319 E N 0.250 120.639 120.200 0.315 0.000 1.993 319 E HA -0.159 4.191 4.350 0.001 0.000 0.198 319 E C 1.837 178.564 176.600 0.212 0.000 0.999 319 E CA 0.869 57.413 56.400 0.240 0.000 0.850 319 E CB -0.501 29.409 29.700 0.350 0.000 0.796 319 E HN 0.450 nan 8.360 nan 0.000 0.482 320 W N 1.633 122.971 121.300 0.064 0.000 2.298 320 W HA -0.262 4.398 4.660 0.000 0.000 0.328 320 W C 2.203 178.742 176.519 0.033 0.000 1.259 320 W CA 2.199 59.495 57.345 -0.081 0.000 1.251 320 W CB -0.849 28.502 29.460 -0.181 0.000 1.161 320 W HN 0.214 nan 8.180 nan 0.000 0.466 321 G N -0.332 108.548 108.800 0.133 0.000 2.628 321 G HA2 -0.440 3.520 3.960 0.001 0.000 0.217 321 G HA3 -0.440 3.520 3.960 0.001 0.000 0.217 321 G C 1.390 176.272 174.900 -0.030 0.000 1.240 321 G CA 1.657 46.774 45.100 0.027 0.000 0.792 321 G HN 0.557 nan 8.290 nan 0.000 0.593 322 Y N 1.712 121.962 120.300 -0.083 0.000 2.062 322 Y HA -0.328 4.223 4.550 0.002 0.000 0.273 322 Y C 3.199 178.995 175.900 -0.174 0.000 1.206 322 Y CA 2.171 60.204 58.100 -0.112 0.000 1.125 322 Y CB -0.323 38.096 38.460 -0.067 0.000 0.951 322 Y HN 0.273 nan 8.280 nan 0.000 0.501 323 S N 0.637 116.411 115.700 0.124 0.000 2.369 323 S HA -0.322 4.149 4.470 0.001 0.000 0.225 323 S C 1.434 175.924 174.600 -0.183 0.000 1.043 323 S CA 1.884 60.034 58.200 -0.083 0.000 1.074 323 S CB -0.814 62.173 63.200 -0.354 0.000 0.962 323 S HN 0.638 nan 8.310 nan 0.000 0.433 324 N N 0.456 118.951 118.700 -0.342 0.000 2.430 324 N HA -0.092 4.649 4.740 0.001 0.000 0.186 324 N C 1.631 177.037 175.510 -0.174 0.000 1.032 324 N CA 0.459 53.340 53.050 -0.282 0.000 0.893 324 N CB -0.055 38.252 38.487 -0.301 0.000 0.957 324 N HN 0.207 nan 8.380 nan 0.000 0.442 325 R N 0.788 121.195 120.500 -0.154 0.000 2.119 325 R HA 0.028 4.368 4.340 0.001 0.000 0.222 325 R C 2.222 178.431 176.300 -0.152 0.000 1.088 325 R CA 0.422 56.417 56.100 -0.174 0.000 0.984 325 R CB -0.787 29.349 30.300 -0.273 0.000 0.884 325 R HN 0.128 nan 8.270 nan 0.000 0.447 326 V N 1.516 121.372 119.914 -0.097 0.000 2.229 326 V HA -0.161 3.959 4.120 0.001 0.000 0.243 326 V C 2.088 178.113 176.094 -0.115 0.000 1.042 326 V CA 1.542 63.801 62.300 -0.068 0.000 1.000 326 V CB -0.364 31.464 31.823 0.009 0.000 0.637 326 V HN 0.175 nan 8.190 nan 0.000 0.446 327 I N 0.356 120.853 120.570 -0.123 0.000 3.551 327 I HA -0.079 4.091 4.170 0.001 0.000 0.307 327 I C 1.423 177.460 176.117 -0.133 0.000 1.215 327 I CA 0.685 61.904 61.300 -0.134 0.000 1.195 327 I CB -0.430 37.498 38.000 -0.120 0.000 0.998 327 I HN 0.380 nan 8.210 nan 0.000 0.510 328 D N -0.251 120.070 120.400 -0.132 0.000 2.602 328 D HA 0.030 4.670 4.640 0.001 0.000 0.284 328 D C 1.814 178.047 176.300 -0.113 0.000 1.065 328 D CA 0.242 54.175 54.000 -0.110 0.000 0.923 328 D CB 0.411 41.148 40.800 -0.106 0.000 1.373 328 D HN 0.178 nan 8.370 nan 0.000 0.492 329 L N 1.741 122.875 121.223 -0.150 0.000 1.994 329 L HA -0.035 4.305 4.340 0.001 0.000 0.208 329 L C 2.246 178.992 176.870 -0.207 0.000 1.071 329 L CA 1.522 56.249 54.840 -0.188 0.000 0.745 329 L CB -0.627 41.325 42.059 -0.178 0.000 0.892 329 L HN -0.022 nan 8.230 nan 0.000 0.431 330 I N -0.734 119.691 120.570 -0.243 0.000 2.208 330 I HA -0.336 3.835 4.170 0.001 0.000 0.245 330 I C 2.746 178.607 176.117 -0.426 0.000 1.097 330 I CA 1.539 62.596 61.300 -0.406 0.000 1.363 330 I CB -0.460 37.290 38.000 -0.417 0.000 1.051 330 I HN 0.313 nan 8.210 nan 0.000 0.413 331 R N 0.029 120.371 120.500 -0.264 0.000 2.083 331 R HA -0.249 4.091 4.340 0.001 0.000 0.237 331 R C 2.668 178.883 176.300 -0.142 0.000 1.137 331 R CA 1.842 57.825 56.100 -0.194 0.000 0.951 331 R CB -0.404 29.822 30.300 -0.124 0.000 0.851 331 R HN 0.470 nan 8.270 nan 0.000 0.434 332 H N 0.439 119.383 119.070 -0.210 0.000 2.307 332 H HA -0.076 4.480 4.556 0.001 0.000 0.303 332 H C 1.952 177.157 175.328 -0.206 0.000 1.073 332 H CA 1.905 57.846 56.048 -0.178 0.000 1.338 332 H CB -0.390 29.267 29.762 -0.175 0.000 1.389 332 H HN 0.188 nan 8.280 nan 0.000 0.503 333 M N 0.300 119.921 119.600 0.034 0.000 2.192 333 M HA -0.215 4.266 4.480 0.001 0.000 0.256 333 M C 2.217 178.493 176.300 -0.040 0.000 1.076 333 M CA 1.908 57.053 55.300 -0.258 0.000 1.075 333 M CB -0.201 32.105 32.600 -0.490 0.000 1.368 333 M HN 0.443 nan 8.290 nan 0.000 0.406 334 A N -1.047 121.732 122.820 -0.069 0.000 2.123 334 A HA -0.100 4.220 4.320 0.001 0.000 0.214 334 A C 1.996 179.592 177.584 0.020 0.000 1.152 334 A CA 1.010 53.091 52.037 0.074 0.000 0.728 334 A CB -0.345 18.648 19.000 -0.012 0.000 0.814 334 A HN 0.484 nan 8.150 nan 0.000 0.464 335 K N -0.158 120.185 120.400 -0.095 0.000 2.031 335 K HA -0.029 4.292 4.320 0.001 0.000 0.205 335 K C 0.652 177.203 176.600 -0.082 0.000 1.049 335 K CA 1.195 57.405 56.287 -0.127 0.000 0.939 335 K CB -0.275 32.072 32.500 -0.254 0.000 0.717 335 K HN 0.414 nan 8.250 nan 0.000 0.438 336 T N 0.000 114.507 114.554 -0.078 0.000 3.816 336 T HA 0.000 4.351 4.350 0.001 0.000 0.228 336 T CA 0.000 62.111 62.100 0.019 0.000 1.349 336 T CB 0.000 68.981 68.868 0.188 0.000 0.612 336 T HN 0.000 nan 8.240 nan 0.000 0.658