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 2g89_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSE LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGPD DATA SEQUENCE MTDFGHRSQK DPEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSRRL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFNI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL AVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KAPVAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.358 176.300 0.096 0.000 1.140 1 M CA 0.000 55.346 55.300 0.076 0.000 0.988 1 M CB 0.000 32.651 32.600 0.086 0.000 1.302 2 L N 1.479 122.773 121.223 0.118 0.000 2.021 2 L HA -0.253 4.088 4.340 0.001 0.000 0.215 2 L C 2.181 179.205 176.870 0.256 0.000 1.074 2 L CA 2.761 57.705 54.840 0.173 0.000 0.760 2 L CB -0.195 41.970 42.059 0.176 0.000 0.889 2 L HN 0.825 nan 8.230 nan 0.000 0.433 3 E N -1.232 119.105 120.200 0.229 0.000 2.482 3 E HA -0.264 4.086 4.350 0.001 0.000 0.196 3 E C 1.875 178.640 176.600 0.275 0.000 1.047 3 E CA 0.377 56.955 56.400 0.295 0.000 0.869 3 E CB -0.106 29.711 29.700 0.195 0.000 0.836 3 E HN 0.403 nan 8.360 nan 0.000 0.520 4 Q N 1.775 121.675 119.800 0.166 0.000 2.133 4 Q HA -0.139 4.201 4.340 0.001 0.000 0.208 4 Q C -0.722 175.342 176.000 0.107 0.000 0.991 4 Q CA 2.254 58.124 55.803 0.112 0.000 0.867 4 Q CB -1.171 27.600 28.738 0.056 0.000 0.911 4 Q HN 0.321 nan 8.270 nan 0.000 0.417 5 P HA -0.181 nan 4.420 nan 0.000 0.218 5 P C 0.567 177.961 177.300 0.157 0.000 1.146 5 P CA 1.308 64.423 63.100 0.025 0.000 0.820 5 P CB -0.212 31.331 31.700 -0.261 0.000 0.778 6 Y N -0.156 120.251 120.300 0.179 0.000 2.262 6 Y HA -0.011 4.539 4.550 0.001 0.000 0.295 6 Y C 2.008 177.951 175.900 0.072 0.000 1.121 6 Y CA 0.998 59.200 58.100 0.170 0.000 1.144 6 Y CB -0.861 37.734 38.460 0.226 0.000 1.043 6 Y HN -0.274 nan 8.280 nan 0.000 0.528 7 L N 0.490 121.838 121.223 0.207 0.000 2.081 7 L HA -0.262 4.079 4.340 0.001 0.000 0.212 7 L C 1.914 178.737 176.870 -0.079 0.000 1.080 7 L CA 1.613 56.481 54.840 0.047 0.000 0.754 7 L CB -0.684 41.441 42.059 0.110 0.000 0.893 7 L HN 0.257 nan 8.230 nan 0.000 0.433 8 D N 0.041 120.416 120.400 -0.042 0.000 2.144 8 D HA -0.173 4.468 4.640 0.001 0.000 0.199 8 D C 2.290 178.497 176.300 -0.155 0.000 0.984 8 D CA 0.936 54.895 54.000 -0.068 0.000 0.834 8 D CB -0.165 40.625 40.800 -0.017 0.000 0.955 8 D HN 0.251 nan 8.370 nan 0.000 0.465 9 L N 0.709 121.797 121.223 -0.225 0.000 2.017 9 L HA -0.190 4.151 4.340 0.001 0.000 0.208 9 L C 2.284 178.894 176.870 -0.432 0.000 1.073 9 L CA 1.461 56.043 54.840 -0.430 0.000 0.745 9 L CB -0.365 41.393 42.059 -0.502 0.000 0.894 9 L HN -0.024 nan 8.230 nan 0.000 0.432 10 A N -0.100 122.434 122.820 -0.475 0.000 1.883 10 A HA -0.293 4.028 4.320 0.001 0.000 0.217 10 A C 2.307 179.757 177.584 -0.223 0.000 1.186 10 A CA 2.115 53.944 52.037 -0.348 0.000 0.624 10 A CB -0.496 18.309 19.000 -0.325 0.000 0.822 10 A HN 0.386 nan 8.150 nan 0.000 0.444 11 K N -0.569 119.721 120.400 -0.182 0.000 1.991 11 K HA -0.212 4.109 4.320 0.001 0.000 0.212 11 K C 2.219 178.735 176.600 -0.139 0.000 1.049 11 K CA 1.883 58.090 56.287 -0.133 0.000 0.932 11 K CB -0.177 32.264 32.500 -0.098 0.000 0.717 11 K HN 0.383 nan 8.250 nan 0.000 0.441 12 K N 0.705 121.011 120.400 -0.156 0.000 2.144 12 K HA -0.187 4.134 4.320 0.001 0.000 0.209 12 K C 1.566 178.080 176.600 -0.143 0.000 1.047 12 K CA 1.717 57.914 56.287 -0.149 0.000 0.927 12 K CB -0.208 32.176 32.500 -0.192 0.000 0.716 12 K HN -0.003 nan 8.250 nan 0.000 0.454 13 V N 0.703 120.510 119.914 -0.178 0.000 2.719 13 V HA -0.131 3.990 4.120 0.001 0.000 0.252 13 V C 2.206 178.224 176.094 -0.126 0.000 1.065 13 V CA 1.294 63.521 62.300 -0.121 0.000 1.086 13 V CB -0.346 31.406 31.823 -0.118 0.000 0.700 13 V HN 0.284 nan 8.190 nan 0.000 0.467 14 L N 0.747 121.870 121.223 -0.168 0.000 1.988 14 L HA -0.092 4.249 4.340 0.001 0.000 0.207 14 L C 0.872 177.621 176.870 -0.202 0.000 1.071 14 L CA 1.702 56.407 54.840 -0.226 0.000 0.744 14 L CB -0.296 41.655 42.059 -0.181 0.000 0.893 14 L HN 0.584 nan 8.230 nan 0.000 0.433 15 D N -1.376 118.947 120.400 -0.127 0.000 2.514 15 D HA 0.252 4.892 4.640 0.001 0.000 0.267 15 D C 0.204 176.472 176.300 -0.053 0.000 1.165 15 D CA -0.211 53.733 54.000 -0.093 0.000 0.958 15 D CB 1.149 41.905 40.800 -0.074 0.000 0.992 15 D HN 0.222 nan 8.370 nan 0.000 0.506 16 E N 0.469 120.654 120.200 -0.026 0.000 1.120 16 E HA 0.010 4.360 4.350 0.001 0.000 0.204 16 E C 0.615 177.317 176.600 0.169 0.000 0.979 16 E CA 0.074 56.505 56.400 0.052 0.000 0.870 16 E CB -0.669 29.050 29.700 0.032 0.000 4.872 16 E HN 0.414 nan 8.360 nan 0.000 0.591 17 G N 0.594 109.482 108.800 0.147 0.000 2.483 17 G HA2 0.354 4.314 3.960 0.001 0.000 0.248 17 G HA3 0.354 4.314 3.960 0.001 0.000 0.248 17 G C -0.652 174.513 174.900 0.442 0.000 1.248 17 G CA 0.037 45.308 45.100 0.286 0.000 0.838 17 G HN 0.094 nan 8.290 nan 0.000 0.566 18 H N -0.206 118.966 119.070 0.170 0.000 2.525 18 H HA 0.400 4.956 4.556 0.001 0.000 0.340 18 H C -0.461 174.857 175.328 -0.016 0.000 1.168 18 H CA -0.874 55.254 56.048 0.133 0.000 1.247 18 H CB 1.440 31.241 29.762 0.065 0.000 1.568 18 H HN 0.426 nan 8.280 nan 0.000 0.536 19 F N 2.012 121.895 119.950 -0.113 0.000 2.495 19 F HA 0.245 4.772 4.527 0.001 0.000 0.365 19 F C 0.031 175.722 175.800 -0.182 0.000 1.090 19 F CA 0.275 58.054 58.000 -0.368 0.000 1.235 19 F CB 0.149 38.929 39.000 -0.367 0.000 1.119 19 F HN 0.277 nan 8.300 nan 0.000 0.562 20 K N 8.164 127.840 120.400 -1.207 0.000 2.581 20 K HA 0.415 4.735 4.320 0.001 0.000 0.249 20 K C -2.923 173.227 176.600 -0.750 0.000 0.966 20 K CA -2.047 53.856 56.287 -0.640 0.000 0.811 20 K CB 2.046 34.329 32.500 -0.361 0.000 1.223 20 K HN 0.284 nan 8.250 nan 0.000 0.438 21 P HA 0.150 nan 4.420 nan 0.000 0.273 21 P C -1.048 176.146 177.300 -0.177 0.000 1.250 21 P CA -0.003 62.990 63.100 -0.179 0.000 0.793 21 P CB 0.703 32.399 31.700 -0.007 0.000 1.011 22 D N -1.034 119.294 120.400 -0.119 0.000 3.557 22 D HA 0.118 4.758 4.640 0.001 0.000 0.331 22 D C 0.288 176.567 176.300 -0.036 0.000 1.442 22 D CA -0.521 53.421 54.000 -0.096 0.000 0.971 22 D CB 0.088 40.804 40.800 -0.140 0.000 1.423 22 D HN 0.073 nan 8.370 nan 0.000 0.604 23 R N -0.389 120.104 120.500 -0.012 0.000 2.346 23 R HA 0.181 4.522 4.340 0.001 0.000 0.199 23 R C 0.217 176.535 176.300 0.030 0.000 1.015 23 R CA 0.772 56.888 56.100 0.026 0.000 1.058 23 R CB -0.440 29.891 30.300 0.052 0.000 0.921 23 R HN 0.580 nan 8.270 nan 0.000 0.475 24 T N -4.732 109.825 114.554 0.004 0.000 2.907 24 T HA 0.095 4.445 4.350 0.001 0.000 0.292 24 T C 0.596 175.309 174.700 0.021 0.000 1.043 24 T CA -0.876 61.228 62.100 0.006 0.000 1.003 24 T CB 1.951 70.801 68.868 -0.030 0.000 1.084 24 T HN 0.154 nan 8.240 nan 0.000 0.483 25 H N 1.729 120.793 119.070 -0.010 0.000 2.457 25 H HA 0.020 4.577 4.556 0.001 0.000 0.297 25 H C 0.841 176.181 175.328 0.020 0.000 1.092 25 H CA 2.117 58.169 56.048 0.008 0.000 1.309 25 H CB -0.247 29.517 29.762 0.004 0.000 1.382 25 H HN 0.741 nan 8.280 nan 0.000 0.535 26 T N -1.535 112.997 114.554 -0.036 0.000 2.849 26 T HA 0.523 4.873 4.350 0.001 0.000 0.276 26 T C 0.972 175.671 174.700 -0.003 0.000 0.971 26 T CA -0.460 61.626 62.100 -0.024 0.000 0.949 26 T CB 1.462 70.340 68.868 0.016 0.000 1.093 26 T HN 0.446 nan 8.240 nan 0.000 0.545 27 G N -0.168 108.672 108.800 0.067 0.000 2.940 27 G HA2 0.694 4.655 3.960 0.001 0.000 0.164 27 G HA3 0.694 4.655 3.960 0.001 0.000 0.164 27 G C -0.507 174.225 174.900 -0.281 0.000 1.326 27 G CA -0.246 44.734 45.100 -0.198 0.000 1.020 27 G HN 1.060 nan 8.290 nan 0.000 0.586 28 T N -3.628 110.574 114.554 -0.586 0.000 2.840 28 T HA 0.551 4.902 4.350 0.001 0.000 0.317 28 T C -1.747 172.646 174.700 -0.512 0.000 1.401 28 T CA -0.700 61.220 62.100 -0.301 0.000 1.028 28 T CB 1.455 70.244 68.868 -0.131 0.000 1.317 28 T HN 0.356 nan 8.240 nan 0.000 0.495 29 Y N 1.370 121.601 120.300 -0.115 0.000 2.334 29 Y HA 0.665 5.216 4.550 0.001 0.000 0.328 29 Y C 1.016 176.903 175.900 -0.022 0.000 1.130 29 Y CA 0.096 58.159 58.100 -0.062 0.000 1.163 29 Y CB 1.880 40.340 38.460 0.001 0.000 1.207 29 Y HN 1.084 nan 8.280 nan 0.000 0.471 30 S N 3.796 119.573 115.700 0.129 0.000 2.570 30 S HA 0.859 5.330 4.470 0.001 0.000 0.270 30 S C -1.183 173.473 174.600 0.093 0.000 1.149 30 S CA -0.825 57.433 58.200 0.096 0.000 0.837 30 S CB 1.217 64.428 63.200 0.018 0.000 1.124 30 S HN 0.681 nan 8.310 nan 0.000 0.465 31 I N -1.168 119.449 120.570 0.079 0.000 3.206 31 I HA 0.817 4.987 4.170 0.001 0.000 0.313 31 I C -1.472 174.763 176.117 0.197 0.000 1.103 31 I CA -1.461 59.893 61.300 0.091 0.000 0.985 31 I CB 2.005 40.016 38.000 0.018 0.000 1.240 31 I HN 0.733 nan 8.210 nan 0.000 0.464 32 F N 1.737 121.690 119.950 0.006 0.000 2.507 32 F HA 0.715 5.243 4.527 0.001 0.000 0.328 32 F C 0.264 176.105 175.800 0.068 0.000 1.136 32 F CA 0.014 58.035 58.000 0.036 0.000 0.930 32 F CB 1.564 40.573 39.000 0.014 0.000 1.166 32 F HN 0.988 nan 8.300 nan 0.000 0.436 33 G N 4.016 112.541 108.800 -0.459 0.000 3.399 33 G HA2 0.039 3.999 3.960 0.001 0.000 0.685 33 G HA3 0.039 3.999 3.960 0.001 0.000 0.685 33 G C -1.801 173.089 174.900 -0.015 0.000 0.952 33 G CA -0.330 44.549 45.100 -0.368 0.000 0.793 33 G HN 1.311 nan 8.290 nan 0.000 0.492 34 H N 0.633 119.681 119.070 -0.036 0.000 3.112 34 H HA 0.708 5.264 4.556 0.001 0.000 0.347 34 H C -0.771 174.633 175.328 0.126 0.000 1.188 34 H CA -0.295 55.773 56.048 0.033 0.000 1.240 34 H CB 1.884 31.637 29.762 -0.015 0.000 1.920 34 H HN 0.800 nan 8.280 nan 0.000 0.535 35 Q N 4.471 123.942 119.800 -0.549 0.000 2.347 35 Q HA 0.639 4.980 4.340 0.001 0.000 0.271 35 Q C -1.528 174.300 176.000 -0.286 0.000 1.064 35 Q CA -0.890 54.752 55.803 -0.269 0.000 0.800 35 Q CB 1.706 30.306 28.738 -0.230 0.000 1.304 35 Q HN 0.682 nan 8.270 nan 0.000 0.438 36 M N 2.199 121.719 119.600 -0.133 0.000 2.619 36 M HA 0.642 5.122 4.480 0.001 0.000 0.297 36 M C -0.932 175.176 176.300 -0.320 0.000 1.229 36 M CA -0.891 54.289 55.300 -0.201 0.000 0.860 36 M CB 2.687 35.239 32.600 -0.080 0.000 1.741 36 M HN 0.428 nan 8.290 nan 0.000 0.462 37 R N 0.860 121.072 120.500 -0.480 0.000 2.711 37 R HA 0.781 5.121 4.340 0.001 0.000 0.284 37 R C -1.769 174.125 176.300 -0.678 0.000 0.968 37 R CA -0.560 55.296 56.100 -0.406 0.000 0.924 37 R CB 2.043 32.204 30.300 -0.232 0.000 1.162 37 R HN 0.530 nan 8.270 nan 0.000 0.465 38 F N 0.449 120.415 119.950 0.026 0.000 2.499 38 F HA 0.152 4.680 4.527 0.001 0.000 0.333 38 F C 0.079 175.922 175.800 0.071 0.000 1.138 38 F CA -1.031 57.016 58.000 0.078 0.000 0.945 38 F CB 1.593 40.681 39.000 0.147 0.000 1.181 38 F HN 0.329 nan 8.300 nan 0.000 0.435 39 D N 4.241 124.741 120.400 0.167 0.000 2.342 39 D HA 0.109 4.750 4.640 0.001 0.000 0.260 39 D C 0.832 177.228 176.300 0.160 0.000 1.278 39 D CA 0.292 54.371 54.000 0.131 0.000 0.910 39 D CB 0.909 41.759 40.800 0.084 0.000 1.079 39 D HN 0.607 nan 8.370 nan 0.000 0.496 40 L N 2.835 124.149 121.223 0.151 0.000 2.551 40 L HA -0.095 4.246 4.340 0.001 0.000 0.228 40 L C 2.229 179.188 176.870 0.148 0.000 1.153 40 L CA 0.444 55.372 54.840 0.147 0.000 0.851 40 L CB -0.304 41.789 42.059 0.057 0.000 0.959 40 L HN 0.353 nan 8.230 nan 0.000 0.451 41 S N -1.484 114.287 115.700 0.118 0.000 2.522 41 S HA -0.047 4.423 4.470 0.001 0.000 0.227 41 S C 1.796 176.464 174.600 0.114 0.000 0.986 41 S CA 0.222 58.492 58.200 0.116 0.000 0.929 41 S CB -0.023 63.230 63.200 0.089 0.000 0.769 41 S HN 0.166 nan 8.310 nan 0.000 0.529 42 K N 1.603 122.073 120.400 0.117 0.000 2.365 42 K HA 0.423 4.743 4.320 0.001 0.000 0.197 42 K C 1.058 177.730 176.600 0.120 0.000 1.042 42 K CA 0.571 56.923 56.287 0.108 0.000 0.987 42 K CB -0.156 32.406 32.500 0.102 0.000 0.779 42 K HN 0.599 nan 8.250 nan 0.000 0.484 43 G N -0.683 108.209 108.800 0.152 0.000 2.369 43 G HA2 0.029 3.989 3.960 0.001 0.000 0.307 43 G HA3 0.029 3.989 3.960 0.001 0.000 0.307 43 G C -1.776 173.248 174.900 0.207 0.000 1.327 43 G CA -1.061 44.138 45.100 0.164 0.000 0.963 43 G HN 0.007 nan 8.290 nan 0.000 0.590 44 F N 2.540 122.510 119.950 0.034 0.000 2.411 44 F HA 0.636 5.163 4.527 0.001 0.000 0.350 44 F C -1.464 174.306 175.800 -0.049 0.000 1.114 44 F CA -2.355 55.644 58.000 -0.001 0.000 1.135 44 F CB 2.181 41.117 39.000 -0.107 0.000 1.120 44 F HN 0.191 nan 8.300 nan 0.000 0.495 45 P HA 0.033 nan 4.420 nan 0.000 0.237 45 P C -0.499 176.456 177.300 -0.575 0.000 1.723 45 P CA 0.054 62.838 63.100 -0.527 0.000 0.882 45 P CB -0.173 31.158 31.700 -0.614 0.000 1.810 46 L N 0.742 121.685 121.223 -0.467 0.000 2.367 46 L HA 0.138 4.479 4.340 0.001 0.000 0.275 46 L C 0.234 177.031 176.870 -0.122 0.000 1.129 46 L CA -0.416 54.225 54.840 -0.331 0.000 0.839 46 L CB 0.028 41.799 42.059 -0.479 0.000 1.133 46 L HN 0.013 nan 8.230 nan 0.000 0.453 47 L N 4.359 125.522 121.223 -0.100 0.000 2.490 47 L HA 0.060 4.401 4.340 0.001 0.000 0.274 47 L C 1.479 178.475 176.870 0.210 0.000 1.201 47 L CA 0.454 55.290 54.840 -0.007 0.000 0.869 47 L CB 0.604 42.582 42.059 -0.136 0.000 1.123 47 L HN 0.876 nan 8.230 nan 0.000 0.484 48 T N -3.835 110.827 114.554 0.180 0.000 3.065 48 T HA -0.050 4.300 4.350 0.001 0.000 0.252 48 T C 1.188 175.994 174.700 0.177 0.000 1.099 48 T CA 0.481 62.688 62.100 0.179 0.000 1.063 48 T CB -0.188 68.772 68.868 0.154 0.000 0.948 48 T HN 0.727 nan 8.240 nan 0.000 0.506 49 T N -0.836 113.770 114.554 0.088 0.000 3.244 49 T HA 0.413 4.763 4.350 0.001 0.000 0.254 49 T C -0.013 174.669 174.700 -0.030 0.000 1.024 49 T CA -0.642 61.422 62.100 -0.059 0.000 0.920 49 T CB -0.465 68.320 68.868 -0.139 0.000 1.042 49 T HN 0.491 nan 8.240 nan 0.000 0.572 50 K N 0.793 121.245 120.400 0.088 0.000 2.594 50 K HA 0.119 4.439 4.320 0.001 0.000 0.274 50 K C -1.425 175.233 176.600 0.097 0.000 1.025 50 K CA -0.526 55.811 56.287 0.084 0.000 1.010 50 K CB 1.204 33.722 32.500 0.029 0.000 1.377 50 K HN 0.075 nan 8.250 nan 0.000 0.429 51 K N 3.718 124.176 120.400 0.097 0.000 2.416 51 K HA 0.184 4.504 4.320 0.001 0.000 0.283 51 K C -0.982 175.691 176.600 0.122 0.000 1.037 51 K CA -0.054 56.305 56.287 0.120 0.000 0.995 51 K CB 0.712 33.256 32.500 0.074 0.000 0.938 51 K HN 0.320 nan 8.250 nan 0.000 0.475 52 V N 7.305 127.323 119.914 0.174 0.000 2.487 52 V HA 0.295 4.416 4.120 0.001 0.000 0.298 52 V C -2.187 173.868 176.094 -0.065 0.000 1.028 52 V CA -1.791 60.474 62.300 -0.059 0.000 0.860 52 V CB 1.619 33.304 31.823 -0.230 0.000 0.991 52 V HN 0.806 nan 8.190 nan 0.000 0.427 53 P HA 0.143 nan 4.420 nan 0.000 0.273 53 P C 0.605 177.882 177.300 -0.038 0.000 1.428 53 P CA -0.146 62.943 63.100 -0.019 0.000 0.995 53 P CB 0.465 32.187 31.700 0.036 0.000 1.286 54 F N 4.360 124.196 119.950 -0.190 0.000 2.120 54 F HA -0.143 4.385 4.527 0.001 0.000 0.300 54 F C 2.326 178.052 175.800 -0.123 0.000 1.095 54 F CA 2.461 60.344 58.000 -0.195 0.000 1.249 54 F CB -1.027 37.845 39.000 -0.213 0.000 0.995 54 F HN 0.341 nan 8.300 nan 0.000 0.480 55 G N 0.079 108.866 108.800 -0.022 0.000 2.450 55 G HA2 -0.235 3.726 3.960 0.001 0.000 0.220 55 G HA3 -0.235 3.726 3.960 0.001 0.000 0.220 55 G C 1.838 176.655 174.900 -0.137 0.000 1.130 55 G CA 1.012 46.046 45.100 -0.109 0.000 0.760 55 G HN 0.435 nan 8.290 nan 0.000 0.557 56 L N 0.146 121.330 121.223 -0.066 0.000 2.109 56 L HA 0.023 4.364 4.340 0.001 0.000 0.207 56 L C 2.714 179.557 176.870 -0.044 0.000 1.086 56 L CA 0.890 55.725 54.840 -0.007 0.000 0.760 56 L CB -0.296 41.844 42.059 0.136 0.000 0.910 56 L HN 0.420 nan 8.230 nan 0.000 0.437 57 I N -0.898 119.584 120.570 -0.145 0.000 2.617 57 I HA -0.194 3.976 4.170 0.001 0.000 0.256 57 I C 2.355 178.315 176.117 -0.261 0.000 1.167 57 I CA 1.402 62.631 61.300 -0.118 0.000 1.469 57 I CB -0.424 37.498 38.000 -0.131 0.000 1.098 57 I HN 0.167 nan 8.210 nan 0.000 0.436 58 K N 1.234 121.363 120.400 -0.453 0.000 2.211 58 K HA 0.021 4.341 4.320 0.001 0.000 0.201 58 K C 1.919 178.363 176.600 -0.259 0.000 1.052 58 K CA 1.189 57.206 56.287 -0.451 0.000 0.973 58 K CB -0.513 31.552 32.500 -0.724 0.000 0.766 58 K HN 0.444 nan 8.250 nan 0.000 0.466 59 S N 0.620 116.182 115.700 -0.229 0.000 2.447 59 S HA -0.153 4.317 4.470 0.001 0.000 0.233 59 S C 1.942 176.484 174.600 -0.095 0.000 1.006 59 S CA 1.006 59.092 58.200 -0.190 0.000 0.957 59 S CB -0.112 62.927 63.200 -0.269 0.000 0.773 59 S HN 0.514 nan 8.310 nan 0.000 0.507 60 E N 0.749 120.868 120.200 -0.135 0.000 2.028 60 E HA -0.085 4.265 4.350 0.001 0.000 0.190 60 E C 2.041 178.392 176.600 -0.414 0.000 0.984 60 E CA 0.985 57.265 56.400 -0.201 0.000 0.800 60 E CB -0.202 29.445 29.700 -0.088 0.000 0.758 60 E HN 0.465 nan 8.360 nan 0.000 0.448 61 L N 1.401 122.465 121.223 -0.265 0.000 1.989 61 L HA -0.199 4.141 4.340 0.001 0.000 0.211 61 L C 2.324 179.146 176.870 -0.080 0.000 1.071 61 L CA 1.565 56.331 54.840 -0.124 0.000 0.749 61 L CB -0.606 41.422 42.059 -0.052 0.000 0.890 61 L HN 0.231 nan 8.230 nan 0.000 0.431 62 L N -1.821 119.323 121.223 -0.132 0.000 2.034 62 L HA -0.323 4.018 4.340 0.001 0.000 0.217 62 L C 2.440 178.956 176.870 -0.590 0.000 1.077 62 L CA 2.130 56.788 54.840 -0.303 0.000 0.769 62 L CB -1.025 40.907 42.059 -0.212 0.000 0.890 62 L HN 0.552 nan 8.230 nan 0.000 0.435 63 W N 0.828 121.788 121.300 -0.567 0.000 2.315 63 W HA -0.278 4.382 4.660 0.001 0.000 0.323 63 W C 2.458 178.791 176.519 -0.310 0.000 1.233 63 W CA 1.560 58.576 57.345 -0.548 0.000 1.267 63 W CB -0.669 28.607 29.460 -0.307 0.000 1.160 63 W HN 0.004 nan 8.180 nan 0.000 0.474 64 F N -0.060 119.759 119.950 -0.218 0.000 2.087 64 F HA -0.248 4.279 4.527 0.001 0.000 0.299 64 F C 2.261 177.980 175.800 -0.135 0.000 1.100 64 F CA 1.396 59.156 58.000 -0.400 0.000 1.226 64 F CB -1.840 36.891 39.000 -0.449 0.000 0.983 64 F HN -0.118 nan 8.300 nan 0.000 0.479 65 L N -0.725 120.619 121.223 0.202 0.000 2.201 65 L HA -0.161 4.179 4.340 0.001 0.000 0.212 65 L C 2.149 179.221 176.870 0.336 0.000 1.105 65 L CA 1.750 56.802 54.840 0.353 0.000 0.775 65 L CB -1.043 41.175 42.059 0.265 0.000 0.913 65 L HN 0.278 nan 8.230 nan 0.000 0.440 66 H N -1.737 117.337 119.070 0.006 0.000 2.539 66 H HA 0.215 4.771 4.556 0.001 0.000 0.267 66 H C 1.412 176.626 175.328 -0.190 0.000 0.982 66 H CA 0.242 56.224 56.048 -0.110 0.000 1.146 66 H CB 0.220 29.846 29.762 -0.228 0.000 1.382 66 H HN 0.396 nan 8.280 nan 0.000 0.577 67 G N 1.849 110.606 108.800 -0.071 0.000 2.153 67 G HA2 -0.287 3.674 3.960 0.001 0.000 0.252 67 G HA3 -0.287 3.674 3.960 0.001 0.000 0.252 67 G C -0.168 174.570 174.900 -0.270 0.000 0.994 67 G CA 0.439 45.444 45.100 -0.158 0.000 0.698 67 G HN 0.444 nan 8.290 nan 0.000 0.521 68 D N 0.080 120.244 120.400 -0.394 0.000 2.341 68 D HA 0.528 5.169 4.640 0.001 0.000 0.245 68 D C 1.614 177.448 176.300 -0.777 0.000 1.106 68 D CA 0.724 54.453 54.000 -0.453 0.000 0.905 68 D CB 0.925 41.514 40.800 -0.352 0.000 1.202 68 D HN 0.353 nan 8.370 nan 0.000 0.426 69 T N -0.374 113.940 114.554 -0.399 0.000 3.170 69 T HA 0.174 4.524 4.350 0.001 0.000 0.288 69 T C 0.333 175.109 174.700 0.126 0.000 0.992 69 T CA -0.703 61.189 62.100 -0.347 0.000 0.909 69 T CB -0.111 68.605 68.868 -0.253 0.000 1.133 69 T HN 0.234 nan 8.240 nan 0.000 0.530 70 N N 1.465 120.366 118.700 0.334 0.000 2.424 70 N HA 0.282 5.022 4.740 0.001 0.000 0.271 70 N C 0.672 176.458 175.510 0.460 0.000 0.985 70 N CA -0.539 52.719 53.050 0.347 0.000 0.921 70 N CB 1.185 39.787 38.487 0.192 0.000 1.149 70 N HN -0.092 nan 8.380 nan 0.000 0.492 71 I N 3.470 124.195 120.570 0.259 0.000 2.502 71 I HA -0.222 3.948 4.170 0.001 0.000 0.258 71 I C 2.419 178.524 176.117 -0.019 0.000 1.172 71 I CA 0.899 62.230 61.300 0.053 0.000 1.430 71 I CB -0.757 37.333 38.000 0.149 0.000 1.086 71 I HN 0.655 nan 8.210 nan 0.000 0.440 72 R N 0.128 120.668 120.500 0.067 0.000 2.096 72 R HA -0.232 4.108 4.340 0.001 0.000 0.235 72 R C 2.491 178.816 176.300 0.041 0.000 1.127 72 R CA 1.407 57.521 56.100 0.024 0.000 0.968 72 R CB -0.659 29.665 30.300 0.040 0.000 0.861 72 R HN 0.273 nan 8.270 nan 0.000 0.440 73 F N 1.203 121.158 119.950 0.008 0.000 2.202 73 F HA -0.189 4.339 4.527 0.001 0.000 0.301 73 F C 1.714 177.508 175.800 -0.011 0.000 1.082 73 F CA 1.343 59.379 58.000 0.060 0.000 1.313 73 F CB 0.058 39.184 39.000 0.209 0.000 1.024 73 F HN 0.019 nan 8.300 nan 0.000 0.495 74 L N -0.411 120.655 121.223 -0.262 0.000 2.049 74 L HA -0.178 4.163 4.340 0.001 0.000 0.203 74 L C 2.420 179.090 176.870 -0.334 0.000 1.074 74 L CA 0.912 55.517 54.840 -0.392 0.000 0.749 74 L CB -0.810 40.915 42.059 -0.556 0.000 0.907 74 L HN 0.152 nan 8.230 nan 0.000 0.439 75 L N -0.309 120.732 121.223 -0.304 0.000 2.197 75 L HA -0.287 4.053 4.340 0.001 0.000 0.215 75 L C 2.325 179.028 176.870 -0.278 0.000 1.095 75 L CA 1.400 56.055 54.840 -0.308 0.000 0.764 75 L CB -0.538 41.403 42.059 -0.198 0.000 0.897 75 L HN 0.457 nan 8.230 nan 0.000 0.436 76 Q N -1.263 118.353 119.800 -0.306 0.000 2.451 76 Q HA -0.064 4.277 4.340 0.001 0.000 0.206 76 Q C 0.556 176.178 176.000 -0.630 0.000 0.947 76 Q CA 0.476 56.035 55.803 -0.406 0.000 0.937 76 Q CB 0.251 28.722 28.738 -0.445 0.000 1.025 76 Q HN 0.637 nan 8.270 nan 0.000 0.511 77 H N -0.182 118.664 119.070 -0.373 0.000 2.662 77 H HA 0.234 4.790 4.556 0.001 0.000 0.268 77 H C -0.591 174.605 175.328 -0.219 0.000 1.152 77 H CA -0.354 55.517 56.048 -0.296 0.000 1.072 77 H CB 0.374 29.927 29.762 -0.347 0.000 1.660 77 H HN 0.096 nan 8.280 nan 0.000 0.584 78 R N 0.117 120.517 120.500 -0.166 0.000 3.332 78 R HA -0.182 4.159 4.340 0.001 0.000 0.263 78 R C -0.953 175.256 176.300 -0.153 0.000 1.053 78 R CA 0.360 56.379 56.100 -0.135 0.000 0.705 78 R CB -2.766 27.547 30.300 0.021 0.000 1.166 78 R HN 0.293 nan 8.270 nan 0.000 0.427 79 N N 0.826 119.333 118.700 -0.322 0.000 2.399 79 N HA 0.204 4.944 4.740 0.001 0.000 0.280 79 N C -0.174 175.139 175.510 -0.329 0.000 1.008 79 N CA -0.717 52.211 53.050 -0.202 0.000 0.894 79 N CB 0.918 39.317 38.487 -0.146 0.000 1.273 79 N HN 0.336 nan 8.380 nan 0.000 0.486 80 H N 4.023 123.109 119.070 0.027 0.000 2.581 80 H HA 0.192 4.749 4.556 0.001 0.000 0.275 80 H C 0.936 176.302 175.328 0.062 0.000 1.126 80 H CA -0.287 55.788 56.048 0.046 0.000 1.097 80 H CB 0.992 30.773 29.762 0.032 0.000 1.626 80 H HN 0.431 nan 8.280 nan 0.000 0.565 81 I N -0.666 119.972 120.570 0.113 0.000 2.530 81 I HA -0.216 3.955 4.170 0.001 0.000 0.257 81 I C 1.066 177.142 176.117 -0.068 0.000 1.179 81 I CA 0.969 62.250 61.300 -0.030 0.000 1.440 81 I CB -0.833 37.080 38.000 -0.145 0.000 1.087 81 I HN 0.327 nan 8.210 nan 0.000 0.440 82 W N 0.086 121.486 121.300 0.166 0.000 2.862 82 W HA 0.159 4.819 4.660 0.001 0.000 0.376 82 W C 1.481 178.219 176.519 0.365 0.000 1.028 82 W CA -0.416 57.113 57.345 0.306 0.000 1.757 82 W CB 0.009 29.553 29.460 0.139 0.000 1.128 82 W HN -0.016 nan 8.180 nan 0.000 0.566 83 D N 0.836 121.479 120.400 0.405 0.000 2.178 83 D HA -0.198 4.443 4.640 0.001 0.000 0.202 83 D C 2.178 178.650 176.300 0.286 0.000 0.974 83 D CA 1.416 55.629 54.000 0.356 0.000 0.841 83 D CB -0.400 40.566 40.800 0.277 0.000 0.953 83 D HN 0.342 nan 8.370 nan 0.000 0.478 84 E N 0.085 120.393 120.200 0.179 0.000 2.274 84 E HA -0.171 4.179 4.350 0.001 0.000 0.194 84 E C 1.452 178.127 176.600 0.124 0.000 0.996 84 E CA 0.618 57.054 56.400 0.061 0.000 0.840 84 E CB -0.705 28.902 29.700 -0.156 0.000 0.772 84 E HN 0.437 nan 8.360 nan 0.000 0.491 85 W N 1.430 122.912 121.300 0.303 0.000 2.576 85 W HA 0.335 4.995 4.660 0.001 0.000 0.270 85 W C 2.621 179.317 176.519 0.295 0.000 1.255 85 W CA 0.594 58.126 57.345 0.311 0.000 1.314 85 W CB -0.150 29.531 29.460 0.369 0.000 1.101 85 W HN 0.172 nan 8.180 nan 0.000 0.595 86 A N 0.160 123.296 122.820 0.526 0.000 1.855 86 A HA -0.127 4.193 4.320 0.001 0.000 0.213 86 A C 1.803 179.517 177.584 0.215 0.000 1.195 86 A CA 1.309 53.621 52.037 0.459 0.000 0.610 86 A CB -1.255 18.108 19.000 0.604 0.000 0.837 86 A HN 0.287 nan 8.150 nan 0.000 0.444 87 F N 1.396 121.129 119.950 -0.362 0.000 2.186 87 F HA -0.136 4.391 4.527 0.001 0.000 0.299 87 F C 2.136 177.655 175.800 -0.469 0.000 1.090 87 F CA 1.938 59.324 58.000 -1.024 0.000 1.307 87 F CB -0.404 38.032 39.000 -0.940 0.000 1.019 87 F HN 0.497 nan 8.300 nan 0.000 0.489 88 E N 0.747 121.037 120.200 0.151 0.000 2.065 88 E HA -0.364 3.986 4.350 0.001 0.000 0.201 88 E C 2.360 178.922 176.600 -0.064 0.000 1.016 88 E CA 2.160 58.603 56.400 0.071 0.000 0.818 88 E CB -0.510 29.358 29.700 0.281 0.000 0.749 88 E HN 0.509 nan 8.360 nan 0.000 0.453 89 K N 0.293 120.740 120.400 0.078 0.000 2.020 89 K HA -0.228 4.093 4.320 0.001 0.000 0.212 89 K C 2.067 178.716 176.600 0.082 0.000 1.050 89 K CA 1.944 58.318 56.287 0.145 0.000 0.929 89 K CB -0.626 32.045 32.500 0.284 0.000 0.714 89 K HN 0.519 nan 8.250 nan 0.000 0.443 90 W N 0.819 121.904 121.300 -0.358 0.000 2.290 90 W HA -0.354 4.306 4.660 0.001 0.000 0.328 90 W C 1.662 177.772 176.519 -0.682 0.000 1.272 90 W CA 1.381 58.310 57.345 -0.693 0.000 1.262 90 W CB -0.342 28.587 29.460 -0.884 0.000 1.151 90 W HN -0.040 nan 8.180 nan 0.000 0.473 91 V N 0.914 120.259 119.914 -0.948 0.000 2.261 91 V HA -0.262 3.858 4.120 0.001 0.000 0.246 91 V C 1.405 177.172 176.094 -0.546 0.000 1.047 91 V CA 2.072 63.643 62.300 -1.214 0.000 1.015 91 V CB -0.805 30.303 31.823 -1.191 0.000 0.642 91 V HN 0.051 nan 8.190 nan 0.000 0.446 92 K N 1.352 121.576 120.400 -0.294 0.000 2.155 92 K HA 0.218 4.539 4.320 0.001 0.000 0.240 92 K C -0.317 176.252 176.600 -0.052 0.000 1.193 92 K CA 0.304 56.520 56.287 -0.118 0.000 1.104 92 K CB -0.118 32.357 32.500 -0.042 0.000 1.558 92 K HN 0.535 nan 8.250 nan 0.000 0.313 93 S N 1.298 116.952 115.700 -0.077 0.000 2.565 93 S HA 0.137 4.608 4.470 0.001 0.000 0.274 93 S C -0.128 174.456 174.600 -0.028 0.000 1.144 93 S CA -0.871 57.346 58.200 0.029 0.000 0.849 93 S CB 1.042 64.355 63.200 0.188 0.000 1.103 93 S HN 0.383 nan 8.310 nan 0.000 0.455 94 D N 1.926 122.351 120.400 0.042 0.000 2.156 94 D HA -0.129 4.512 4.640 0.001 0.000 0.190 94 D C 1.566 177.814 176.300 -0.088 0.000 0.998 94 D CA 2.143 56.149 54.000 0.010 0.000 0.842 94 D CB -0.322 40.529 40.800 0.085 0.000 0.974 94 D HN 0.847 nan 8.370 nan 0.000 0.447 95 E N -0.981 119.264 120.200 0.076 0.000 2.284 95 E HA -0.199 4.152 4.350 0.001 0.000 0.200 95 E C 0.091 176.545 176.600 -0.244 0.000 1.008 95 E CA 0.425 56.906 56.400 0.135 0.000 0.829 95 E CB -0.129 29.906 29.700 0.558 0.000 0.744 95 E HN 0.447 nan 8.360 nan 0.000 0.491 96 Y N 0.377 120.198 120.300 -0.798 0.000 2.377 96 Y HA 0.022 4.572 4.550 0.001 0.000 0.330 96 Y C -0.418 174.911 175.900 -0.952 0.000 1.108 96 Y CA -0.284 57.114 58.100 -1.170 0.000 1.308 96 Y CB 0.511 38.129 38.460 -1.403 0.000 1.216 96 Y HN 0.022 nan 8.280 nan 0.000 0.518 97 H N 5.419 123.967 119.070 -0.871 0.000 2.488 97 H HA 0.385 4.941 4.556 0.001 0.000 0.237 97 H C -0.130 174.744 175.328 -0.756 0.000 1.395 97 H CA -0.174 55.480 56.048 -0.656 0.000 1.491 97 H CB 0.689 30.276 29.762 -0.291 0.000 1.567 97 H HN 0.925 nan 8.280 nan 0.000 0.508 98 G N 1.168 109.335 108.800 -1.056 0.000 2.721 98 G HA2 0.379 4.340 3.960 0.001 0.000 0.296 98 G HA3 0.379 4.340 3.960 0.001 0.000 0.296 98 G C -2.852 171.883 174.900 -0.274 0.000 1.383 98 G CA -1.444 43.308 45.100 -0.581 0.000 0.788 98 G HN -0.016 nan 8.290 nan 0.000 0.500 99 P HA 0.146 nan 4.420 nan 0.000 0.265 99 P C 0.710 178.104 177.300 0.155 0.000 1.222 99 P CA -0.004 63.138 63.100 0.071 0.000 0.767 99 P CB 0.880 32.657 31.700 0.129 0.000 0.801 100 D N 5.455 125.925 120.400 0.117 0.000 2.565 100 D HA -0.347 4.294 4.640 0.001 0.000 0.189 100 D C 0.872 177.284 176.300 0.186 0.000 1.052 100 D CA 1.766 55.844 54.000 0.130 0.000 0.889 100 D CB -0.587 40.266 40.800 0.088 0.000 0.911 100 D HN 0.363 nan 8.370 nan 0.000 0.464 101 M N -0.686 119.079 119.600 0.275 0.000 2.899 101 M HA -0.153 4.327 4.480 0.001 0.000 0.195 101 M C -0.355 176.109 176.300 0.274 0.000 0.603 101 M CA 0.906 56.400 55.300 0.324 0.000 0.712 101 M CB -3.032 29.605 32.600 0.062 0.000 2.569 101 M HN 0.131 nan 8.290 nan 0.000 0.406 102 T N 1.741 116.414 114.554 0.198 0.000 2.905 102 T HA 0.054 4.404 4.350 0.001 0.000 0.299 102 T C 0.818 175.643 174.700 0.209 0.000 1.024 102 T CA 1.098 63.288 62.100 0.150 0.000 1.151 102 T CB 0.322 69.224 68.868 0.058 0.000 0.987 102 T HN 0.438 nan 8.240 nan 0.000 0.535 103 D N 1.082 121.613 120.400 0.217 0.000 2.701 103 D HA -0.209 4.432 4.640 0.001 0.000 0.235 103 D C 0.738 177.134 176.300 0.161 0.000 1.155 103 D CA 0.708 54.754 54.000 0.077 0.000 0.649 103 D CB -1.004 39.695 40.800 -0.168 0.000 1.050 103 D HN 0.611 nan 8.370 nan 0.000 0.425 104 F N -2.170 117.864 119.950 0.140 0.000 2.307 104 F HA 0.102 4.629 4.527 0.001 0.000 0.301 104 F C 2.098 177.925 175.800 0.046 0.000 1.076 104 F CA 0.945 59.106 58.000 0.268 0.000 1.383 104 F CB -1.138 38.062 39.000 0.333 0.000 1.055 104 F HN 0.056 nan 8.300 nan 0.000 0.526 105 G N 0.032 108.538 108.800 -0.490 0.000 2.404 105 G HA2 -0.190 3.770 3.960 0.001 0.000 0.214 105 G HA3 -0.190 3.770 3.960 0.001 0.000 0.214 105 G C 1.227 176.050 174.900 -0.127 0.000 1.189 105 G CA 1.033 45.872 45.100 -0.435 0.000 0.789 105 G HN 0.445 nan 8.290 nan 0.000 0.533 106 H N 0.721 119.673 119.070 -0.196 0.000 2.270 106 H HA 0.043 4.600 4.556 0.001 0.000 0.299 106 H C 2.678 177.948 175.328 -0.097 0.000 1.077 106 H CA 1.336 57.310 56.048 -0.122 0.000 1.294 106 H CB -0.286 29.418 29.762 -0.098 0.000 1.371 106 H HN 0.241 nan 8.280 nan 0.000 0.491 107 R N 0.364 120.906 120.500 0.070 0.000 2.328 107 R HA 0.011 4.352 4.340 0.001 0.000 0.207 107 R C 2.064 178.478 176.300 0.189 0.000 1.056 107 R CA 0.809 56.895 56.100 -0.024 0.000 1.016 107 R CB 0.054 30.154 30.300 -0.335 0.000 0.872 107 R HN 0.173 nan 8.270 nan 0.000 0.471 108 S N 0.902 116.679 115.700 0.127 0.000 2.406 108 S HA -0.098 4.373 4.470 0.001 0.000 0.228 108 S C 1.629 176.235 174.600 0.010 0.000 1.020 108 S CA 0.962 59.164 58.200 0.002 0.000 0.965 108 S CB 0.084 63.071 63.200 -0.355 0.000 0.798 108 S HN 0.400 nan 8.310 nan 0.000 0.488 109 Q N -0.144 119.649 119.800 -0.013 0.000 2.396 109 Q HA 0.121 4.461 4.340 0.001 0.000 0.209 109 Q C 1.461 177.460 176.000 -0.001 0.000 0.906 109 Q CA 0.337 56.129 55.803 -0.018 0.000 0.927 109 Q CB 0.235 28.942 28.738 -0.051 0.000 1.069 109 Q HN 0.313 nan 8.270 nan 0.000 0.523 110 K N 0.978 121.382 120.400 0.007 0.000 2.025 110 K HA -0.008 4.312 4.320 0.001 0.000 0.211 110 K C 0.728 177.345 176.600 0.027 0.000 1.029 110 K CA 0.468 56.756 56.287 0.002 0.000 0.948 110 K CB -0.777 31.709 32.500 -0.023 0.000 0.768 110 K HN 0.000 nan 8.250 nan 0.000 0.446 111 D N 3.328 123.758 120.400 0.050 0.000 2.363 111 D HA 0.018 4.658 4.640 0.001 0.000 0.263 111 D C -1.690 174.685 176.300 0.126 0.000 1.258 111 D CA -1.781 52.272 54.000 0.087 0.000 0.907 111 D CB 1.026 41.889 40.800 0.105 0.000 1.107 111 D HN -0.022 nan 8.370 nan 0.000 0.495 112 P HA -0.019 nan 4.420 nan 0.000 0.242 112 P C 0.217 177.571 177.300 0.090 0.000 1.197 112 P CA 0.645 63.790 63.100 0.074 0.000 0.765 112 P CB 0.421 32.147 31.700 0.045 0.000 0.936 113 E N -2.452 117.822 120.200 0.123 0.000 2.511 113 E HA 0.089 4.439 4.350 0.001 0.000 0.209 113 E C 1.017 177.740 176.600 0.206 0.000 0.986 113 E CA -0.152 56.326 56.400 0.129 0.000 0.974 113 E CB -0.004 29.759 29.700 0.104 0.000 1.030 113 E HN 0.181 nan 8.360 nan 0.000 0.490 114 F N 1.609 121.599 119.950 0.067 0.000 2.289 114 F HA 0.256 4.784 4.527 0.001 0.000 0.280 114 F C 2.151 178.035 175.800 0.140 0.000 1.045 114 F CA 1.033 59.091 58.000 0.097 0.000 1.236 114 F CB -0.461 38.584 39.000 0.076 0.000 1.116 114 F HN -0.075 nan 8.300 nan 0.000 0.550 115 A N 0.413 123.349 122.820 0.193 0.000 2.287 115 A HA -0.223 4.098 4.320 0.001 0.000 0.221 115 A C 1.971 179.635 177.584 0.134 0.000 1.184 115 A CA 2.030 54.136 52.037 0.114 0.000 0.679 115 A CB -1.532 17.532 19.000 0.106 0.000 0.802 115 A HN 0.602 nan 8.150 nan 0.000 0.493 116 A N -2.134 120.738 122.820 0.088 0.000 2.055 116 A HA 0.356 4.677 4.320 0.001 0.000 0.205 116 A C 2.013 179.643 177.584 0.077 0.000 1.235 116 A CA 0.935 53.023 52.037 0.084 0.000 0.822 116 A CB -0.370 18.667 19.000 0.062 0.000 0.903 116 A HN 0.648 nan 8.150 nan 0.000 0.473 117 V N -0.914 119.011 119.914 0.019 0.000 2.407 117 V HA -0.153 3.967 4.120 0.001 0.000 0.245 117 V C 2.150 178.221 176.094 -0.038 0.000 1.041 117 V CA 2.224 64.518 62.300 -0.010 0.000 1.040 117 V CB -0.637 31.184 31.823 -0.004 0.000 0.671 117 V HN 0.674 nan 8.190 nan 0.000 0.455 118 Y N 1.030 121.143 120.300 -0.313 0.000 2.102 118 Y HA -0.373 4.177 4.550 0.001 0.000 0.280 118 Y C 2.399 178.218 175.900 -0.134 0.000 1.178 118 Y CA 2.649 60.593 58.100 -0.261 0.000 1.146 118 Y CB -0.681 37.561 38.460 -0.364 0.000 0.968 118 Y HN 0.542 nan 8.280 nan 0.000 0.504 119 H N -0.653 118.370 119.070 -0.078 0.000 2.518 119 H HA -0.079 4.478 4.556 0.001 0.000 0.289 119 H C 2.001 177.265 175.328 -0.105 0.000 1.051 119 H CA 1.465 57.431 56.048 -0.136 0.000 1.280 119 H CB 0.120 29.891 29.762 0.015 0.000 1.380 119 H HN 0.383 nan 8.280 nan 0.000 0.566 120 E N 0.261 120.480 120.200 0.032 0.000 2.042 120 E HA -0.094 4.256 4.350 0.001 0.000 0.189 120 E C 1.962 178.591 176.600 0.048 0.000 0.974 120 E CA 0.932 57.360 56.400 0.047 0.000 0.806 120 E CB 0.053 29.790 29.700 0.062 0.000 0.769 120 E HN 0.345 nan 8.360 nan 0.000 0.451 121 E N 0.072 120.312 120.200 0.065 0.000 2.051 121 E HA -0.183 4.168 4.350 0.001 0.000 0.192 121 E C 2.031 178.826 176.600 0.326 0.000 0.991 121 E CA 1.218 57.747 56.400 0.215 0.000 0.799 121 E CB -0.417 29.446 29.700 0.272 0.000 0.748 121 E HN 0.262 nan 8.360 nan 0.000 0.449 122 M N 0.966 120.623 119.600 0.095 0.000 2.106 122 M HA -0.137 4.344 4.480 0.001 0.000 0.259 122 M C 2.025 178.357 176.300 0.052 0.000 1.068 122 M CA 1.989 57.236 55.300 -0.089 0.000 1.100 122 M CB -0.406 31.655 32.600 -0.898 0.000 1.351 122 M HN 0.042 nan 8.290 nan 0.000 0.404 123 A N -0.402 122.403 122.820 -0.025 0.000 2.015 123 A HA -0.161 4.159 4.320 0.001 0.000 0.219 123 A C 2.108 179.750 177.584 0.097 0.000 1.163 123 A CA 1.821 53.874 52.037 0.026 0.000 0.646 123 A CB -0.607 18.405 19.000 0.020 0.000 0.806 123 A HN 0.654 nan 8.150 nan 0.000 0.448 124 K N -1.640 118.847 120.400 0.146 0.000 2.076 124 K HA 0.029 4.349 4.320 0.001 0.000 0.204 124 K C 1.774 178.471 176.600 0.160 0.000 1.051 124 K CA 1.215 57.586 56.287 0.140 0.000 0.949 124 K CB -0.305 32.294 32.500 0.167 0.000 0.726 124 K HN 0.463 nan 8.250 nan 0.000 0.443 125 F N 3.071 123.114 119.950 0.156 0.000 2.069 125 F HA -0.246 4.281 4.527 0.001 0.000 0.298 125 F C 1.470 177.357 175.800 0.145 0.000 1.113 125 F CA 1.744 59.845 58.000 0.169 0.000 1.214 125 F CB -0.134 39.075 39.000 0.349 0.000 0.978 125 F HN -0.012 nan 8.300 nan 0.000 0.474 126 D N 0.131 120.695 120.400 0.273 0.000 2.228 126 D HA -0.204 4.436 4.640 0.001 0.000 0.203 126 D C 1.755 178.015 176.300 -0.067 0.000 0.988 126 D CA 1.622 55.669 54.000 0.079 0.000 0.864 126 D CB -0.529 40.368 40.800 0.161 0.000 0.928 126 D HN 0.426 nan 8.370 nan 0.000 0.469 127 D N -0.304 120.069 120.400 -0.046 0.000 2.137 127 D HA -0.026 4.614 4.640 0.001 0.000 0.202 127 D C 2.053 178.253 176.300 -0.166 0.000 0.970 127 D CA 0.674 54.615 54.000 -0.097 0.000 0.837 127 D CB 0.176 40.986 40.800 0.017 0.000 0.981 127 D HN -0.044 nan 8.370 nan 0.000 0.475 128 R N -0.359 120.038 120.500 -0.173 0.000 2.073 128 R HA -0.076 4.265 4.340 0.001 0.000 0.234 128 R C 2.318 178.620 176.300 0.002 0.000 1.134 128 R CA 1.054 56.997 56.100 -0.262 0.000 0.952 128 R CB -0.332 29.449 30.300 -0.864 0.000 0.850 128 R HN 0.073 nan 8.270 nan 0.000 0.433 129 V N 1.141 121.056 119.914 0.001 0.000 2.324 129 V HA -0.286 3.835 4.120 0.001 0.000 0.250 129 V C 2.223 178.246 176.094 -0.118 0.000 1.060 129 V CA 1.783 64.025 62.300 -0.097 0.000 1.042 129 V CB -0.395 31.223 31.823 -0.342 0.000 0.650 129 V HN 0.349 nan 8.190 nan 0.000 0.450 130 L N -1.320 119.767 121.223 -0.226 0.000 2.156 130 L HA -0.132 4.208 4.340 0.001 0.000 0.208 130 L C 2.258 178.949 176.870 -0.298 0.000 1.095 130 L CA 1.689 56.334 54.840 -0.325 0.000 0.770 130 L CB -0.299 41.447 42.059 -0.521 0.000 0.914 130 L HN 0.500 nan 8.230 nan 0.000 0.439 131 H N -3.644 115.414 119.070 -0.020 0.000 2.594 131 H HA 0.088 4.644 4.556 0.001 0.000 0.274 131 H C 0.307 175.629 175.328 -0.010 0.000 0.982 131 H CA -0.264 55.771 56.048 -0.021 0.000 1.228 131 H CB 0.564 30.305 29.762 -0.035 0.000 1.447 131 H HN -0.014 nan 8.280 nan 0.000 0.485 132 D N 1.433 121.889 120.400 0.094 0.000 2.453 132 D HA -0.015 4.625 4.640 0.001 0.000 0.223 132 D C 0.165 176.532 176.300 0.111 0.000 1.183 132 D CA -0.143 53.907 54.000 0.084 0.000 0.933 132 D CB 0.298 41.113 40.800 0.025 0.000 1.038 132 D HN 0.124 nan 8.370 nan 0.000 0.513 133 D N 2.798 123.241 120.400 0.071 0.000 2.154 133 D HA -0.252 4.388 4.640 0.001 0.000 0.190 133 D C 1.816 178.143 176.300 0.045 0.000 1.003 133 D CA 1.937 55.967 54.000 0.049 0.000 0.849 133 D CB -0.198 40.624 40.800 0.036 0.000 0.942 133 D HN 0.555 nan 8.370 nan 0.000 0.446 134 A N -0.336 122.521 122.820 0.062 0.000 2.019 134 A HA -0.161 4.159 4.320 0.001 0.000 0.219 134 A C 2.064 179.687 177.584 0.065 0.000 1.164 134 A CA 1.025 53.092 52.037 0.050 0.000 0.644 134 A CB -0.797 18.243 19.000 0.067 0.000 0.805 134 A HN 0.256 nan 8.150 nan 0.000 0.449 135 F N 0.741 120.651 119.950 -0.067 0.000 2.128 135 F HA 0.075 4.602 4.527 0.001 0.000 0.295 135 F C 2.541 178.280 175.800 -0.102 0.000 1.100 135 F CA 0.824 58.774 58.000 -0.082 0.000 1.260 135 F CB -0.653 38.272 39.000 -0.125 0.000 1.009 135 F HN 0.243 nan 8.300 nan 0.000 0.476 136 A N 0.611 123.351 122.820 -0.133 0.000 1.892 136 A HA -0.171 4.150 4.320 0.001 0.000 0.218 136 A C 2.396 179.871 177.584 -0.181 0.000 1.188 136 A CA 2.184 54.114 52.037 -0.180 0.000 0.631 136 A CB -1.665 17.300 19.000 -0.059 0.000 0.822 136 A HN 0.497 nan 8.150 nan 0.000 0.447 137 A N -1.202 121.538 122.820 -0.133 0.000 2.070 137 A HA -0.111 4.209 4.320 0.001 0.000 0.220 137 A C 2.087 179.546 177.584 -0.209 0.000 1.159 137 A CA 1.940 53.903 52.037 -0.123 0.000 0.656 137 A CB -0.307 18.644 19.000 -0.081 0.000 0.800 137 A HN 0.570 nan 8.150 nan 0.000 0.453 138 K N -2.488 117.698 120.400 -0.357 0.000 2.168 138 K HA 0.065 4.385 4.320 0.001 0.000 0.201 138 K C 0.758 176.894 176.600 -0.774 0.000 1.049 138 K CA 0.962 56.886 56.287 -0.606 0.000 0.974 138 K CB 0.111 32.118 32.500 -0.822 0.000 0.792 138 K HN 0.557 nan 8.250 nan 0.000 0.463 139 Y N -2.217 117.865 120.300 -0.364 0.000 2.432 139 Y HA 0.289 4.840 4.550 0.001 0.000 0.252 139 Y C 1.697 177.520 175.900 -0.128 0.000 1.097 139 Y CA -0.125 57.836 58.100 -0.232 0.000 1.250 139 Y CB 0.493 38.748 38.460 -0.342 0.000 1.245 139 Y HN 0.046 nan 8.280 nan 0.000 0.522 140 G N -0.397 108.332 108.800 -0.118 0.000 2.534 140 G HA2 -0.144 3.817 3.960 0.001 0.000 0.217 140 G HA3 -0.144 3.817 3.960 0.001 0.000 0.217 140 G C -0.135 174.817 174.900 0.087 0.000 1.128 140 G CA 0.463 45.556 45.100 -0.013 0.000 0.784 140 G HN 0.161 nan 8.290 nan 0.000 0.542 141 D N -0.014 120.411 120.400 0.042 0.000 2.373 141 D HA 0.299 4.940 4.640 0.001 0.000 0.227 141 D C 1.392 177.731 176.300 0.066 0.000 1.091 141 D CA -0.488 53.538 54.000 0.045 0.000 0.840 141 D CB 1.076 41.864 40.800 -0.021 0.000 1.060 141 D HN -0.044 nan 8.370 nan 0.000 0.502 142 L N 3.195 124.476 121.223 0.097 0.000 2.376 142 L HA 0.126 4.467 4.340 0.001 0.000 0.219 142 L C 1.872 178.736 176.870 -0.010 0.000 1.133 142 L CA 0.777 55.671 54.840 0.090 0.000 0.816 142 L CB -0.495 41.632 42.059 0.112 0.000 0.933 142 L HN 0.801 nan 8.230 nan 0.000 0.449 143 G N 0.540 109.303 108.800 -0.063 0.000 3.031 143 G HA2 -0.341 3.620 3.960 0.001 0.000 0.289 143 G HA3 -0.341 3.620 3.960 0.001 0.000 0.289 143 G C 0.131 174.930 174.900 -0.170 0.000 1.393 143 G CA 0.013 45.047 45.100 -0.109 0.000 1.010 143 G HN 0.131 nan 8.290 nan 0.000 0.579 144 L N 2.290 123.400 121.223 -0.189 0.000 2.334 144 L HA 0.600 4.941 4.340 0.001 0.000 0.286 144 L C 0.683 177.349 176.870 -0.340 0.000 1.108 144 L CA -0.600 54.083 54.840 -0.262 0.000 0.875 144 L CB 0.699 42.596 42.059 -0.271 0.000 1.246 144 L HN 0.729 nan 8.230 nan 0.000 0.439 145 V N -1.556 118.100 119.914 -0.430 0.000 3.158 145 V HA 0.409 4.529 4.120 0.001 0.000 0.311 145 V C 0.791 176.464 176.094 -0.701 0.000 1.181 145 V CA -0.794 61.139 62.300 -0.612 0.000 1.054 145 V CB 1.216 32.641 31.823 -0.663 0.000 1.085 145 V HN 0.402 nan 8.190 nan 0.000 0.446 146 Y N 1.916 121.786 120.300 -0.717 0.000 2.102 146 Y HA -0.080 4.471 4.550 0.001 0.000 0.280 146 Y C 2.684 177.915 175.900 -1.116 0.000 1.178 146 Y CA 2.820 60.222 58.100 -1.164 0.000 1.146 146 Y CB -1.206 35.968 38.460 -2.143 0.000 0.968 146 Y HN 0.860 nan 8.280 nan 0.000 0.504 147 G N -0.650 107.708 108.800 -0.736 0.000 2.505 147 G HA2 -0.341 3.619 3.960 0.001 0.000 0.220 147 G HA3 -0.341 3.619 3.960 0.001 0.000 0.220 147 G C 1.836 176.565 174.900 -0.284 0.000 1.145 147 G CA 1.838 46.654 45.100 -0.473 0.000 0.761 147 G HN 0.521 nan 8.290 nan 0.000 0.571 148 S N -0.457 115.062 115.700 -0.302 0.000 2.439 148 S HA 0.025 4.495 4.470 0.001 0.000 0.224 148 S C 2.164 176.736 174.600 -0.047 0.000 1.029 148 S CA 1.103 59.211 58.200 -0.154 0.000 0.946 148 S CB -0.198 62.911 63.200 -0.151 0.000 0.797 148 S HN 0.436 nan 8.310 nan 0.000 0.504 149 Q N 0.040 119.782 119.800 -0.097 0.000 2.170 149 Q HA -0.015 4.325 4.340 0.001 0.000 0.203 149 Q C 1.609 177.874 176.000 0.441 0.000 0.976 149 Q CA 1.742 57.624 55.803 0.132 0.000 0.858 149 Q CB -0.209 28.582 28.738 0.089 0.000 0.907 149 Q HN 0.673 nan 8.270 nan 0.000 0.433 150 W N 0.196 121.582 121.300 0.143 0.000 2.409 150 W HA 0.009 4.669 4.660 0.001 0.000 0.299 150 W C 1.648 178.238 176.519 0.119 0.000 1.203 150 W CA 0.747 58.193 57.345 0.169 0.000 1.298 150 W CB -0.180 29.391 29.460 0.185 0.000 1.127 150 W HN 0.090 nan 8.180 nan 0.000 0.528 151 R N -1.051 119.615 120.500 0.277 0.000 2.404 151 R HA 0.410 4.750 4.340 0.001 0.000 0.237 151 R C 0.228 176.550 176.300 0.036 0.000 0.907 151 R CA 0.561 56.727 56.100 0.111 0.000 1.063 151 R CB 0.664 30.977 30.300 0.022 0.000 1.134 151 R HN -0.080 nan 8.270 nan 0.000 0.529 152 A N 0.637 123.497 122.820 0.067 0.000 3.464 152 A HA 0.083 4.403 4.320 0.001 0.000 0.243 152 A C -1.283 176.329 177.584 0.046 0.000 1.100 152 A CA -0.616 51.416 52.037 -0.008 0.000 0.957 152 A CB -0.055 18.897 19.000 -0.081 0.000 1.340 152 A HN 0.325 nan 8.150 nan 0.000 0.645 153 W N 2.517 123.784 121.300 -0.055 0.000 2.368 153 W HA 0.303 4.963 4.660 0.001 0.000 0.316 153 W C -0.680 175.794 176.519 -0.075 0.000 1.375 153 W CA 0.526 57.862 57.345 -0.014 0.000 1.261 153 W CB 0.047 29.520 29.460 0.020 0.000 1.298 153 W HN 0.609 nan 8.180 nan 0.000 0.539 154 H N 3.526 122.568 119.070 -0.047 0.000 2.975 154 H HA 0.047 4.603 4.556 0.001 0.000 0.303 154 H C 1.149 176.553 175.328 0.127 0.000 1.023 154 H CA 1.123 57.168 56.048 -0.005 0.000 1.473 154 H CB 0.861 30.551 29.762 -0.120 0.000 1.498 154 H HN 0.275 nan 8.280 nan 0.000 0.549 155 T N -0.700 113.980 114.554 0.211 0.000 2.833 155 T HA 0.102 4.453 4.350 0.001 0.000 0.312 155 T C 1.646 176.435 174.700 0.148 0.000 1.085 155 T CA -0.126 62.102 62.100 0.212 0.000 0.955 155 T CB 0.713 69.661 68.868 0.132 0.000 1.353 155 T HN 0.558 nan 8.240 nan 0.000 0.544 156 S N -0.571 115.198 115.700 0.115 0.000 2.470 156 S HA 0.086 4.557 4.470 0.001 0.000 0.222 156 S C 1.162 175.797 174.600 0.058 0.000 1.024 156 S CA -0.335 57.912 58.200 0.078 0.000 0.931 156 S CB -0.488 62.754 63.200 0.070 0.000 0.791 156 S HN 0.707 nan 8.310 nan 0.000 0.513 157 K N 1.776 122.209 120.400 0.055 0.000 2.745 157 K HA 0.339 4.660 4.320 0.001 0.000 0.223 157 K C 0.954 177.580 176.600 0.044 0.000 1.057 157 K CA 0.218 56.530 56.287 0.041 0.000 1.217 157 K CB -0.582 31.937 32.500 0.032 0.000 0.993 157 K HN 0.462 nan 8.250 nan 0.000 0.478 158 G N 2.121 110.958 108.800 0.062 0.000 2.309 158 G HA2 -0.342 3.619 3.960 0.001 0.000 0.286 158 G HA3 -0.342 3.619 3.960 0.001 0.000 0.286 158 G C 0.019 174.953 174.900 0.056 0.000 1.002 158 G CA 1.103 46.250 45.100 0.078 0.000 0.786 158 G HN 0.557 nan 8.290 nan 0.000 0.511 159 D N -1.416 119.001 120.400 0.029 0.000 2.481 159 D HA 0.706 5.346 4.640 0.001 0.000 0.283 159 D C 0.428 176.671 176.300 -0.096 0.000 1.192 159 D CA 0.335 54.324 54.000 -0.019 0.000 1.100 159 D CB 0.938 41.731 40.800 -0.011 0.000 1.166 159 D HN -0.006 nan 8.370 nan 0.000 0.584 160 T N 0.281 114.777 114.554 -0.096 0.000 2.991 160 T HA 0.424 4.774 4.350 0.001 0.000 0.303 160 T C -1.158 173.517 174.700 -0.042 0.000 1.015 160 T CA -0.612 61.406 62.100 -0.137 0.000 1.007 160 T CB 0.602 69.349 68.868 -0.202 0.000 1.034 160 T HN 0.156 nan 8.240 nan 0.000 0.446 161 I N 3.117 123.701 120.570 0.023 0.000 2.392 161 I HA 0.368 4.538 4.170 0.001 0.000 0.295 161 I C 0.371 176.516 176.117 0.047 0.000 0.985 161 I CA -0.950 60.368 61.300 0.030 0.000 1.221 161 I CB 1.492 39.503 38.000 0.018 0.000 1.366 161 I HN 0.604 nan 8.210 nan 0.000 0.467 162 D N 5.377 125.789 120.400 0.020 0.000 2.557 162 D HA 0.184 4.824 4.640 0.001 0.000 0.236 162 D C 1.100 177.432 176.300 0.054 0.000 1.154 162 D CA -0.158 53.863 54.000 0.035 0.000 0.985 162 D CB 0.548 41.341 40.800 -0.010 0.000 1.010 162 D HN 0.426 nan 8.370 nan 0.000 0.516 163 Q N 1.446 121.287 119.800 0.068 0.000 2.077 163 Q HA -0.184 4.156 4.340 0.001 0.000 0.206 163 Q C 1.882 177.908 176.000 0.044 0.000 0.989 163 Q CA 1.113 56.925 55.803 0.014 0.000 0.853 163 Q CB 0.205 28.940 28.738 -0.005 0.000 0.907 163 Q HN 0.537 nan 8.270 nan 0.000 0.418 164 L N -0.104 121.189 121.223 0.117 0.000 2.056 164 L HA -0.104 4.236 4.340 0.001 0.000 0.207 164 L C 2.191 179.177 176.870 0.193 0.000 1.078 164 L CA 1.415 56.348 54.840 0.154 0.000 0.749 164 L CB -0.711 41.496 42.059 0.248 0.000 0.901 164 L HN 0.326 nan 8.230 nan 0.000 0.433 165 G N -0.385 108.563 108.800 0.246 0.000 2.421 165 G HA2 -0.289 3.671 3.960 0.001 0.000 0.216 165 G HA3 -0.289 3.671 3.960 0.001 0.000 0.216 165 G C 1.079 176.045 174.900 0.111 0.000 1.171 165 G CA 0.913 46.170 45.100 0.261 0.000 0.775 165 G HN 0.382 nan 8.290 nan 0.000 0.543 166 D N 0.406 120.842 120.400 0.060 0.000 2.092 166 D HA -0.116 4.524 4.640 0.001 0.000 0.193 166 D C 2.775 179.076 176.300 0.002 0.000 0.994 166 D CA 0.991 55.004 54.000 0.021 0.000 0.828 166 D CB -0.816 39.986 40.800 0.002 0.000 0.963 166 D HN 0.175 nan 8.370 nan 0.000 0.450 167 V N 1.360 121.273 119.914 -0.001 0.000 2.282 167 V HA -0.264 3.857 4.120 0.001 0.000 0.249 167 V C 2.584 178.618 176.094 -0.100 0.000 1.057 167 V CA 1.345 63.629 62.300 -0.028 0.000 1.032 167 V CB -0.444 31.388 31.823 0.015 0.000 0.645 167 V HN 0.176 nan 8.190 nan 0.000 0.447 168 I N -0.292 120.207 120.570 -0.119 0.000 2.264 168 I HA -0.243 3.928 4.170 0.001 0.000 0.248 168 I C 2.584 178.616 176.117 -0.142 0.000 1.111 168 I CA 1.632 62.814 61.300 -0.195 0.000 1.382 168 I CB -0.294 37.600 38.000 -0.176 0.000 1.060 168 I HN 0.343 nan 8.210 nan 0.000 0.418 169 E N 0.672 120.827 120.200 -0.075 0.000 2.031 169 E HA -0.245 4.106 4.350 0.001 0.000 0.193 169 E C 2.154 178.712 176.600 -0.070 0.000 0.994 169 E CA 1.503 57.867 56.400 -0.060 0.000 0.800 169 E CB -0.153 29.535 29.700 -0.020 0.000 0.752 169 E HN 0.301 nan 8.360 nan 0.000 0.447 170 Q N 0.115 119.892 119.800 -0.038 0.000 2.077 170 Q HA -0.173 4.167 4.340 0.001 0.000 0.206 170 Q C 2.523 178.488 176.000 -0.059 0.000 0.989 170 Q CA 1.645 57.448 55.803 -0.001 0.000 0.853 170 Q CB -0.514 28.238 28.738 0.022 0.000 0.907 170 Q HN 0.459 nan 8.270 nan 0.000 0.418 171 I N 0.526 121.024 120.570 -0.120 0.000 2.335 171 I HA -0.289 3.882 4.170 0.001 0.000 0.251 171 I C 2.267 178.277 176.117 -0.178 0.000 1.129 171 I CA 1.213 62.411 61.300 -0.170 0.000 1.402 171 I CB -0.200 37.650 38.000 -0.249 0.000 1.069 171 I HN 0.156 nan 8.210 nan 0.000 0.424 172 K N -0.042 120.258 120.400 -0.166 0.000 2.103 172 K HA -0.120 4.200 4.320 0.001 0.000 0.204 172 K C 2.053 178.544 176.600 -0.183 0.000 1.052 172 K CA 1.945 58.135 56.287 -0.162 0.000 0.945 172 K CB -0.073 32.343 32.500 -0.139 0.000 0.722 172 K HN 0.485 nan 8.250 nan 0.000 0.443 173 T N -3.009 111.408 114.554 -0.229 0.000 2.969 173 T HA 0.060 4.411 4.350 0.001 0.000 0.250 173 T C 0.548 174.885 174.700 -0.606 0.000 1.021 173 T CA -0.204 61.664 62.100 -0.385 0.000 1.003 173 T CB 0.224 68.825 68.868 -0.446 0.000 1.040 173 T HN 0.037 nan 8.240 nan 0.000 0.492 174 H N 1.859 120.891 119.070 -0.063 0.000 2.348 174 H HA 0.316 4.873 4.556 0.001 0.000 0.232 174 H C -2.105 173.158 175.328 -0.108 0.000 1.419 174 H CA -1.746 54.276 56.048 -0.043 0.000 1.416 174 H CB 1.299 31.051 29.762 -0.016 0.000 1.510 174 H HN 0.283 nan 8.280 nan 0.000 0.507 175 P HA -0.199 nan 4.420 nan 0.000 0.216 175 P C 0.801 177.810 177.300 -0.485 0.000 1.150 175 P CA 1.304 64.171 63.100 -0.389 0.000 0.837 175 P CB 0.039 31.395 31.700 -0.574 0.000 0.786 176 Y N -0.041 120.226 120.300 -0.056 0.000 2.519 176 Y HA 0.116 4.667 4.550 0.001 0.000 0.311 176 Y C 1.639 177.510 175.900 -0.048 0.000 1.207 176 Y CA -0.145 57.901 58.100 -0.089 0.000 1.289 176 Y CB -0.780 37.642 38.460 -0.064 0.000 1.059 176 Y HN -0.072 nan 8.280 nan 0.000 0.507 177 S N 0.815 116.539 115.700 0.039 0.000 2.562 177 S HA 0.104 4.574 4.470 0.001 0.000 0.281 177 S C 1.052 175.679 174.600 0.044 0.000 1.333 177 S CA -0.482 57.746 58.200 0.046 0.000 1.052 177 S CB 0.690 63.917 63.200 0.045 0.000 0.884 177 S HN 0.506 nan 8.310 nan 0.000 0.506 178 R N 2.097 122.629 120.500 0.052 0.000 2.466 178 R HA 0.314 4.654 4.340 0.001 0.000 0.279 178 R C 0.896 177.226 176.300 0.050 0.000 0.976 178 R CA 0.123 56.267 56.100 0.074 0.000 1.081 178 R CB 0.199 30.540 30.300 0.068 0.000 1.215 178 R HN 0.597 nan 8.270 nan 0.000 0.546 179 R N -0.330 120.191 120.500 0.035 0.000 2.566 179 R HA 0.209 4.550 4.340 0.001 0.000 0.388 179 R C -0.539 175.773 176.300 0.019 0.000 0.989 179 R CA -0.221 55.885 56.100 0.009 0.000 1.164 179 R CB 0.719 31.011 30.300 -0.014 0.000 1.459 179 R HN 0.016 nan 8.270 nan 0.000 0.553 180 L N 2.410 123.671 121.223 0.063 0.000 2.574 180 L HA 0.239 4.579 4.340 0.001 0.000 0.281 180 L C -0.209 176.731 176.870 0.117 0.000 1.212 180 L CA 0.707 55.615 54.840 0.114 0.000 1.082 180 L CB -0.272 41.901 42.059 0.191 0.000 1.362 180 L HN 0.089 nan 8.230 nan 0.000 0.451 181 I N 2.338 122.911 120.570 0.005 0.000 2.571 181 I HA 0.358 4.528 4.170 0.001 0.000 0.289 181 I C -0.831 175.156 176.117 -0.215 0.000 1.115 181 I CA -0.600 60.630 61.300 -0.117 0.000 1.045 181 I CB 2.809 40.748 38.000 -0.102 0.000 1.238 181 I HN -0.011 nan 8.210 nan 0.000 0.424 182 V N 5.032 124.667 119.914 -0.464 0.000 2.409 182 V HA 0.440 4.560 4.120 0.001 0.000 0.291 182 V C -0.056 175.754 176.094 -0.474 0.000 1.020 182 V CA -0.420 61.569 62.300 -0.518 0.000 0.848 182 V CB 1.771 33.083 31.823 -0.852 0.000 0.990 182 V HN 0.772 nan 8.190 nan 0.000 0.430 183 S N 3.871 119.462 115.700 -0.181 0.000 2.568 183 S HA 0.809 5.279 4.470 0.001 0.000 0.302 183 S C 0.452 175.267 174.600 0.358 0.000 1.082 183 S CA 0.190 58.413 58.200 0.038 0.000 1.009 183 S CB 2.117 65.329 63.200 0.021 0.000 1.069 183 S HN 1.026 nan 8.310 nan 0.000 0.500 184 A N 3.185 126.330 122.820 0.542 0.000 2.545 184 A HA 0.307 4.628 4.320 0.001 0.000 0.263 184 A C -0.109 177.814 177.584 0.565 0.000 1.202 184 A CA -0.530 51.896 52.037 0.648 0.000 0.959 184 A CB 0.096 19.544 19.000 0.746 0.000 1.124 184 A HN 0.825 nan 8.150 nan 0.000 0.543 185 W N 2.009 123.548 121.300 0.398 0.000 2.288 185 W HA 0.384 5.044 4.660 0.001 0.000 0.325 185 W C -1.134 175.609 176.519 0.372 0.000 1.019 185 W CA -0.698 56.816 57.345 0.281 0.000 1.403 185 W CB 0.668 30.257 29.460 0.216 0.000 1.226 185 W HN 0.181 nan 8.180 nan 0.000 0.391 186 N N 7.173 125.835 118.700 -0.063 0.000 2.485 186 N HA 0.217 4.957 4.740 0.001 0.000 0.243 186 N C -1.854 173.511 175.510 -0.240 0.000 0.987 186 N CA -1.961 51.034 53.050 -0.092 0.000 0.940 186 N CB 1.754 39.889 38.487 -0.587 0.000 1.122 186 N HN 0.135 nan 8.380 nan 0.000 0.509 187 P HA -0.088 nan 4.420 nan 0.000 0.231 187 P C 0.541 177.806 177.300 -0.057 0.000 1.158 187 P CA 1.012 64.117 63.100 0.008 0.000 0.763 187 P CB 0.285 32.096 31.700 0.184 0.000 0.805 188 E N -1.311 118.834 120.200 -0.092 0.000 2.389 188 E HA -0.031 4.320 4.350 0.001 0.000 0.199 188 E C 0.812 177.324 176.600 -0.147 0.000 0.978 188 E CA 0.245 56.593 56.400 -0.088 0.000 0.912 188 E CB -0.468 29.196 29.700 -0.059 0.000 0.907 188 E HN 0.090 nan 8.360 nan 0.000 0.494 189 D N 1.107 121.367 120.400 -0.234 0.000 2.333 189 D HA -0.012 4.628 4.640 0.001 0.000 0.208 189 D C 1.983 178.127 176.300 -0.261 0.000 0.984 189 D CA 0.282 54.132 54.000 -0.249 0.000 0.873 189 D CB 0.538 41.151 40.800 -0.311 0.000 0.935 189 D HN 0.070 nan 8.370 nan 0.000 0.521 190 V N 1.817 121.536 119.914 -0.326 0.000 2.427 190 V HA -0.137 3.983 4.120 0.001 0.000 0.248 190 V C -0.771 175.206 176.094 -0.195 0.000 1.051 190 V CA 1.554 63.605 62.300 -0.415 0.000 1.048 190 V CB -1.035 30.349 31.823 -0.731 0.000 0.666 190 V HN 0.150 nan 8.190 nan 0.000 0.456 191 P HA -0.014 nan 4.420 nan 0.000 0.241 191 P C 0.910 178.190 177.300 -0.033 0.000 1.191 191 P CA 1.112 64.190 63.100 -0.037 0.000 0.771 191 P CB -0.141 31.554 31.700 -0.009 0.000 0.929 192 T N -3.941 110.576 114.554 -0.061 0.000 3.308 192 T HA 0.488 4.838 4.350 0.001 0.000 0.270 192 T C 0.078 174.752 174.700 -0.042 0.000 0.992 192 T CA -0.404 61.674 62.100 -0.037 0.000 0.931 192 T CB -0.924 67.920 68.868 -0.040 0.000 1.142 192 T HN -0.165 nan 8.240 nan 0.000 0.525 193 M N 0.548 120.116 119.600 -0.053 0.000 2.598 193 M HA 0.721 5.202 4.480 0.001 0.000 0.317 193 M C 1.258 177.579 176.300 0.035 0.000 1.179 193 M CA -1.064 54.210 55.300 -0.043 0.000 0.936 193 M CB 2.000 34.526 32.600 -0.124 0.000 1.713 193 M HN 0.054 nan 8.290 nan 0.000 0.460 194 A N 1.586 124.474 122.820 0.114 0.000 2.123 194 A HA 0.266 4.587 4.320 0.001 0.000 0.214 194 A C 0.505 178.251 177.584 0.270 0.000 1.152 194 A CA 0.827 53.012 52.037 0.247 0.000 0.728 194 A CB 0.140 19.386 19.000 0.408 0.000 0.814 194 A HN 0.607 nan 8.150 nan 0.000 0.464 195 L N 1.232 122.498 121.223 0.071 0.000 2.481 195 L HA 0.393 4.734 4.340 0.001 0.000 0.255 195 L C -2.720 174.104 176.870 -0.077 0.000 1.192 195 L CA -2.004 52.824 54.840 -0.021 0.000 0.924 195 L CB 1.558 43.441 42.059 -0.294 0.000 1.179 195 L HN -0.097 nan 8.230 nan 0.000 0.491 196 P HA 0.153 nan 4.420 nan 0.000 0.264 196 P C -2.549 174.795 177.300 0.074 0.000 1.183 196 P CA -0.762 62.272 63.100 -0.110 0.000 0.763 196 P CB -0.425 31.219 31.700 -0.093 0.000 0.807 197 P HA 0.024 nan 4.420 nan 0.000 0.266 197 P C 0.530 178.068 177.300 0.396 0.000 1.195 197 P CA -0.011 63.222 63.100 0.221 0.000 0.768 197 P CB 0.398 32.238 31.700 0.235 0.000 0.838 198 C N 0.901 120.366 119.300 0.275 0.000 2.486 198 C HA -0.035 4.426 4.460 0.001 0.000 0.279 198 C C 1.213 176.250 174.990 0.077 0.000 1.302 198 C CA 0.567 59.642 59.018 0.095 0.000 1.720 198 C CB -1.732 25.932 27.740 -0.127 0.000 2.030 198 C HN 0.643 nan 8.230 nan 0.000 0.490 199 H N 0.873 120.207 119.070 0.440 0.000 3.092 199 H HA 0.129 4.686 4.556 0.001 0.000 0.263 199 H C 1.242 176.852 175.328 0.470 0.000 1.611 199 H CA -0.139 56.089 56.048 0.299 0.000 1.457 199 H CB 0.188 29.988 29.762 0.064 0.000 1.731 199 H HN 0.233 nan 8.280 nan 0.000 0.532 200 T N 2.161 117.004 114.554 0.482 0.000 2.777 200 T HA -0.048 4.303 4.350 0.001 0.000 0.266 200 T C 0.567 175.532 174.700 0.441 0.000 1.040 200 T CA 0.828 63.222 62.100 0.491 0.000 1.141 200 T CB 0.204 69.302 68.868 0.383 0.000 0.868 200 T HN 0.392 nan 8.240 nan 0.000 0.444 201 L N 0.156 121.608 121.223 0.381 0.000 2.672 201 L HA 0.507 4.847 4.340 0.001 0.000 0.256 201 L C -2.037 174.964 176.870 0.219 0.000 0.946 201 L CA -1.209 53.759 54.840 0.214 0.000 0.889 201 L CB 1.449 43.573 42.059 0.108 0.000 1.441 201 L HN 0.330 nan 8.230 nan 0.000 0.418 202 Y N 1.095 121.391 120.300 -0.008 0.000 2.677 202 Y HA 0.768 5.319 4.550 0.001 0.000 0.334 202 Y C -1.219 174.570 175.900 -0.185 0.000 1.154 202 Y CA -0.929 57.097 58.100 -0.123 0.000 1.070 202 Y CB 1.498 39.840 38.460 -0.196 0.000 1.294 202 Y HN 0.695 nan 8.280 nan 0.000 0.475 203 Q N 1.202 120.953 119.800 -0.081 0.000 2.284 203 Q HA 0.487 4.827 4.340 0.001 0.000 0.269 203 Q C -2.317 173.614 176.000 -0.115 0.000 1.026 203 Q CA -0.580 55.168 55.803 -0.091 0.000 0.831 203 Q CB 1.898 30.624 28.738 -0.020 0.000 1.322 203 Q HN 0.684 nan 8.270 nan 0.000 0.419 204 F N 2.241 122.266 119.950 0.124 0.000 2.378 204 F HA 0.558 5.086 4.527 0.001 0.000 0.325 204 F C -0.542 175.362 175.800 0.174 0.000 1.097 204 F CA -0.209 57.870 58.000 0.130 0.000 1.079 204 F CB 1.133 40.177 39.000 0.072 0.000 1.240 204 F HN 0.528 nan 8.300 nan 0.000 0.519 205 Y N 0.794 121.223 120.300 0.215 0.000 2.442 205 Y HA 0.631 5.181 4.550 0.001 0.000 0.330 205 Y C -1.962 173.973 175.900 0.058 0.000 1.100 205 Y CA -0.924 57.236 58.100 0.101 0.000 1.034 205 Y CB 1.457 39.959 38.460 0.070 0.000 1.285 205 Y HN 0.335 nan 8.280 nan 0.000 0.440 206 V N 5.523 125.166 119.914 -0.452 0.000 2.656 206 V HA 0.582 4.703 4.120 0.001 0.000 0.307 206 V C -1.132 174.651 176.094 -0.518 0.000 1.051 206 V CA -0.727 61.349 62.300 -0.372 0.000 0.893 206 V CB 1.918 33.511 31.823 -0.383 0.000 0.999 206 V HN 0.773 nan 8.190 nan 0.000 0.426 207 N N 2.141 120.720 118.700 -0.202 0.000 2.521 207 N HA 0.335 5.075 4.740 0.001 0.000 0.269 207 N C -1.043 174.495 175.510 0.047 0.000 1.079 207 N CA -0.320 52.715 53.050 -0.025 0.000 0.980 207 N CB 1.612 40.141 38.487 0.072 0.000 1.667 207 N HN 0.689 nan 8.380 nan 0.000 0.498 208 D N 2.540 122.989 120.400 0.081 0.000 2.708 208 D HA -0.166 4.474 4.640 0.001 0.000 0.236 208 D C 0.790 177.111 176.300 0.035 0.000 1.146 208 D CA 1.699 55.739 54.000 0.066 0.000 0.662 208 D CB -1.308 39.531 40.800 0.066 0.000 1.059 208 D HN 1.079 nan 8.370 nan 0.000 0.428 209 G N -0.507 108.295 108.800 0.003 0.000 2.162 209 G HA2 -0.363 3.597 3.960 0.001 0.000 0.260 209 G HA3 -0.363 3.597 3.960 0.001 0.000 0.260 209 G C 0.166 175.062 174.900 -0.006 0.000 0.976 209 G CA 0.816 45.908 45.100 -0.013 0.000 0.655 209 G HN 0.510 nan 8.290 nan 0.000 0.533 210 K N -0.360 120.044 120.400 0.006 0.000 2.244 210 K HA 0.647 4.968 4.320 0.001 0.000 0.260 210 K C -0.631 175.991 176.600 0.037 0.000 0.951 210 K CA -1.067 55.238 56.287 0.030 0.000 0.826 210 K CB 2.405 34.943 32.500 0.062 0.000 1.108 210 K HN 0.074 nan 8.250 nan 0.000 0.433 211 L N 1.825 123.075 121.223 0.045 0.000 2.276 211 L HA 0.306 4.646 4.340 0.001 0.000 0.286 211 L C -0.666 176.296 176.870 0.154 0.000 1.061 211 L CA 0.511 55.405 54.840 0.090 0.000 0.807 211 L CB 1.324 43.417 42.059 0.057 0.000 1.177 211 L HN 0.551 nan 8.230 nan 0.000 0.429 212 S N 4.759 120.598 115.700 0.232 0.000 2.634 212 S HA 0.789 5.260 4.470 0.001 0.000 0.296 212 S C -1.294 173.443 174.600 0.228 0.000 1.104 212 S CA -0.633 57.693 58.200 0.210 0.000 0.920 212 S CB 1.894 65.209 63.200 0.192 0.000 1.111 212 S HN 0.688 nan 8.310 nan 0.000 0.493 213 L N 2.019 123.335 121.223 0.156 0.000 2.493 213 L HA 0.573 4.914 4.340 0.001 0.000 0.265 213 L C -1.297 175.593 176.870 0.033 0.000 0.954 213 L CA -0.349 54.526 54.840 0.059 0.000 0.844 213 L CB 1.927 43.997 42.059 0.018 0.000 1.302 213 L HN 0.728 nan 8.230 nan 0.000 0.405 214 Q N 4.503 124.274 119.800 -0.048 0.000 2.316 214 Q HA 0.524 4.865 4.340 0.001 0.000 0.264 214 Q C -1.954 174.007 176.000 -0.065 0.000 0.987 214 Q CA -0.676 55.062 55.803 -0.109 0.000 0.852 214 Q CB 2.213 30.891 28.738 -0.100 0.000 1.287 214 Q HN 0.763 nan 8.270 nan 0.000 0.448 215 L N 5.218 126.349 121.223 -0.153 0.000 2.296 215 L HA 0.421 4.761 4.340 0.001 0.000 0.286 215 L C -1.662 175.153 176.870 -0.091 0.000 1.023 215 L CA -0.817 53.940 54.840 -0.138 0.000 0.812 215 L CB 0.980 42.822 42.059 -0.362 0.000 1.223 215 L HN 0.849 nan 8.230 nan 0.000 0.421 216 Y N 4.973 125.234 120.300 -0.066 0.000 2.454 216 Y HA 0.238 4.789 4.550 0.001 0.000 0.345 216 Y C -0.029 175.879 175.900 0.014 0.000 0.970 216 Y CA -0.129 57.943 58.100 -0.047 0.000 1.204 216 Y CB 0.798 39.241 38.460 -0.029 0.000 1.122 216 Y HN 0.592 nan 8.280 nan 0.000 0.514 217 Q N 6.673 126.188 119.800 -0.474 0.000 2.400 217 Q HA 0.240 4.580 4.340 0.001 0.000 0.255 217 Q C 0.775 176.618 176.000 -0.262 0.000 1.008 217 Q CA -0.730 54.967 55.803 -0.176 0.000 0.841 217 Q CB 0.775 29.523 28.738 0.016 0.000 1.220 217 Q HN 0.953 nan 8.270 nan 0.000 0.474 218 R N 1.334 121.823 120.500 -0.018 0.000 2.241 218 R HA 0.063 4.403 4.340 0.001 0.000 0.224 218 R C 0.104 176.510 176.300 0.176 0.000 1.101 218 R CA 0.581 56.742 56.100 0.102 0.000 0.995 218 R CB 0.258 30.673 30.300 0.191 0.000 0.870 218 R HN 0.281 nan 8.270 nan 0.000 0.463 219 S N -0.774 115.053 115.700 0.213 0.000 2.582 219 S HA 0.600 5.070 4.470 0.001 0.000 0.287 219 S C -1.921 172.876 174.600 0.329 0.000 1.146 219 S CA -0.327 58.060 58.200 0.311 0.000 0.941 219 S CB 1.678 65.047 63.200 0.282 0.000 1.115 219 S HN 0.445 nan 8.310 nan 0.000 0.458 220 A N 3.154 126.177 122.820 0.338 0.000 2.427 220 A HA 0.628 4.948 4.320 0.001 0.000 0.298 220 A C -1.338 176.073 177.584 -0.288 0.000 1.036 220 A CA -0.590 51.558 52.037 0.186 0.000 0.701 220 A CB 1.457 20.692 19.000 0.393 0.000 1.250 220 A HN 0.678 nan 8.150 nan 0.000 0.412 221 D N 3.352 123.601 120.400 -0.253 0.000 2.411 221 D HA 0.260 4.901 4.640 0.001 0.000 0.225 221 D C 1.006 177.263 176.300 -0.071 0.000 1.156 221 D CA -0.261 53.531 54.000 -0.346 0.000 0.874 221 D CB 0.469 41.211 40.800 -0.097 0.000 1.034 221 D HN 0.465 nan 8.370 nan 0.000 0.502 222 I N 3.308 123.826 120.570 -0.087 0.000 2.185 222 I HA -0.288 3.882 4.170 0.001 0.000 0.246 222 I C 1.922 178.174 176.117 0.226 0.000 1.088 222 I CA 1.182 62.495 61.300 0.023 0.000 1.347 222 I CB -0.195 37.751 38.000 -0.091 0.000 1.041 222 I HN 0.418 nan 8.210 nan 0.000 0.415 223 F N 0.672 120.658 119.950 0.061 0.000 2.094 223 F HA -0.090 4.438 4.527 0.001 0.000 0.291 223 F C 2.237 178.052 175.800 0.024 0.000 1.109 223 F CA 1.438 59.461 58.000 0.038 0.000 1.221 223 F CB 0.030 38.923 39.000 -0.177 0.000 1.014 223 F HN -0.196 nan 8.300 nan 0.000 0.473 224 L N -0.539 120.578 121.223 -0.177 0.000 2.095 224 L HA 0.032 4.372 4.340 0.001 0.000 0.204 224 L C 2.580 179.390 176.870 -0.102 0.000 1.080 224 L CA 1.245 55.955 54.840 -0.218 0.000 0.759 224 L CB -1.143 40.861 42.059 -0.091 0.000 0.914 224 L HN 0.347 nan 8.230 nan 0.000 0.439 225 G N -0.935 107.870 108.800 0.008 0.000 2.447 225 G HA2 -0.087 3.873 3.960 0.001 0.000 0.211 225 G HA3 -0.087 3.873 3.960 0.001 0.000 0.211 225 G C 1.520 176.562 174.900 0.236 0.000 1.184 225 G CA 0.383 45.530 45.100 0.077 0.000 0.813 225 G HN 0.080 nan 8.290 nan 0.000 0.540 226 V N 2.188 122.265 119.914 0.272 0.000 2.490 226 V HA -0.074 4.046 4.120 0.001 0.000 0.250 226 V C 0.055 176.346 176.094 0.328 0.000 1.061 226 V CA 1.908 64.445 62.300 0.396 0.000 1.064 226 V CB -0.827 31.255 31.823 0.432 0.000 0.670 226 V HN 0.255 nan 8.190 nan 0.000 0.461 227 P HA -0.163 nan 4.420 nan 0.000 0.216 227 P C 1.552 178.928 177.300 0.126 0.000 1.150 227 P CA 1.723 64.806 63.100 -0.028 0.000 0.843 227 P CB -0.078 31.542 31.700 -0.134 0.000 0.787 228 F N -0.327 119.640 119.950 0.028 0.000 2.118 228 F HA -0.078 4.449 4.527 0.001 0.000 0.293 228 F C 2.199 178.057 175.800 0.097 0.000 1.102 228 F CA 0.893 58.929 58.000 0.060 0.000 1.247 228 F CB -0.986 38.066 39.000 0.087 0.000 1.017 228 F HN -0.113 nan 8.300 nan 0.000 0.475 229 N N 1.071 120.013 118.700 0.402 0.000 2.069 229 N HA -0.271 4.470 4.740 0.001 0.000 0.196 229 N C 1.726 177.331 175.510 0.158 0.000 1.024 229 N CA 1.831 55.057 53.050 0.294 0.000 0.869 229 N CB -0.471 38.275 38.487 0.432 0.000 1.035 229 N HN 0.207 nan 8.380 nan 0.000 0.434 230 I N 1.011 121.693 120.570 0.186 0.000 2.163 230 I HA -0.295 3.875 4.170 0.001 0.000 0.243 230 I C 2.504 178.428 176.117 -0.321 0.000 1.085 230 I CA 1.230 62.518 61.300 -0.020 0.000 1.347 230 I CB -0.357 37.612 38.000 -0.051 0.000 1.044 230 I HN 0.229 nan 8.210 nan 0.000 0.408 231 A N -0.444 122.265 122.820 -0.186 0.000 1.929 231 A HA -0.141 4.179 4.320 0.001 0.000 0.216 231 A C 2.457 180.056 177.584 0.026 0.000 1.176 231 A CA 1.693 53.667 52.037 -0.105 0.000 0.628 231 A CB -0.642 18.410 19.000 0.087 0.000 0.816 231 A HN 0.339 nan 8.150 nan 0.000 0.444 232 S N -1.136 114.557 115.700 -0.013 0.000 2.359 232 S HA -0.220 4.250 4.470 0.001 0.000 0.222 232 S C 1.805 176.197 174.600 -0.347 0.000 1.038 232 S CA 2.018 60.153 58.200 -0.109 0.000 1.051 232 S CB -0.573 62.581 63.200 -0.076 0.000 0.944 232 S HN 0.695 nan 8.310 nan 0.000 0.433 233 Y N 1.012 121.028 120.300 -0.473 0.000 2.395 233 Y HA 0.115 4.665 4.550 0.001 0.000 0.293 233 Y C 2.443 177.889 175.900 -0.756 0.000 1.123 233 Y CA 0.505 58.193 58.100 -0.687 0.000 1.227 233 Y CB -0.381 37.506 38.460 -0.954 0.000 1.012 233 Y HN 0.285 nan 8.280 nan 0.000 0.552 234 A N -0.156 122.267 122.820 -0.661 0.000 1.969 234 A HA -0.119 4.201 4.320 0.001 0.000 0.218 234 A C 2.199 179.895 177.584 0.188 0.000 1.169 234 A CA 0.967 52.809 52.037 -0.325 0.000 0.635 234 A CB -0.785 17.968 19.000 -0.411 0.000 0.810 234 A HN 0.495 nan 8.150 nan 0.000 0.445 235 L N -0.589 120.796 121.223 0.270 0.000 2.017 235 L HA -0.133 4.207 4.340 0.001 0.000 0.208 235 L C 2.521 179.427 176.870 0.060 0.000 1.073 235 L CA 1.462 56.436 54.840 0.223 0.000 0.745 235 L CB -0.303 41.817 42.059 0.101 0.000 0.894 235 L HN 0.476 nan 8.230 nan 0.000 0.432 236 L N -0.447 120.725 121.223 -0.084 0.000 2.012 236 L HA -0.281 4.059 4.340 0.001 0.000 0.210 236 L C 2.459 179.331 176.870 0.002 0.000 1.073 236 L CA 2.196 56.971 54.840 -0.109 0.000 0.748 236 L CB -0.594 41.280 42.059 -0.309 0.000 0.891 236 L HN 0.344 nan 8.230 nan 0.000 0.431 237 T N -1.673 112.890 114.554 0.015 0.000 2.721 237 T HA -0.301 4.049 4.350 0.001 0.000 0.268 237 T C 1.565 176.295 174.700 0.050 0.000 1.038 237 T CA 2.001 64.153 62.100 0.086 0.000 1.145 237 T CB -0.454 68.446 68.868 0.054 0.000 0.858 237 T HN 0.539 nan 8.240 nan 0.000 0.459 238 H N -0.092 119.009 119.070 0.052 0.000 2.343 238 H HA 0.201 4.758 4.556 0.001 0.000 0.303 238 H C 2.227 177.547 175.328 -0.013 0.000 1.068 238 H CA 0.929 56.998 56.048 0.035 0.000 1.359 238 H CB -0.132 29.643 29.762 0.021 0.000 1.402 238 H HN 0.165 nan 8.280 nan 0.000 0.515 239 L N -0.304 120.959 121.223 0.065 0.000 1.989 239 L HA -0.205 4.136 4.340 0.001 0.000 0.211 239 L C 2.325 179.137 176.870 -0.097 0.000 1.071 239 L CA 1.058 55.837 54.840 -0.101 0.000 0.749 239 L CB -0.412 41.525 42.059 -0.203 0.000 0.890 239 L HN 0.181 nan 8.230 nan 0.000 0.431 240 V N 0.068 119.926 119.914 -0.093 0.000 2.392 240 V HA -0.302 3.818 4.120 0.001 0.000 0.249 240 V C 2.695 178.723 176.094 -0.110 0.000 1.059 240 V CA 1.785 63.984 62.300 -0.169 0.000 1.051 240 V CB -1.053 30.609 31.823 -0.267 0.000 0.658 240 V HN 0.508 nan 8.190 nan 0.000 0.455 241 A N -0.660 122.151 122.820 -0.015 0.000 2.070 241 A HA -0.261 4.060 4.320 0.001 0.000 0.220 241 A C 2.080 179.694 177.584 0.049 0.000 1.159 241 A CA 2.104 54.144 52.037 0.004 0.000 0.656 241 A CB -0.704 18.317 19.000 0.035 0.000 0.800 241 A HN 0.767 nan 8.150 nan 0.000 0.453 242 H N -0.313 118.734 119.070 -0.038 0.000 2.343 242 H HA -0.011 4.545 4.556 0.001 0.000 0.303 242 H C 1.941 177.261 175.328 -0.013 0.000 1.068 242 H CA 1.727 57.777 56.048 0.003 0.000 1.359 242 H CB -0.209 29.556 29.762 0.004 0.000 1.402 242 H HN 0.531 nan 8.280 nan 0.000 0.515 243 E N -0.451 119.686 120.200 -0.105 0.000 2.171 243 E HA -0.164 4.186 4.350 0.001 0.000 0.197 243 E C 1.103 177.598 176.600 -0.175 0.000 0.997 243 E CA 1.548 57.841 56.400 -0.178 0.000 0.810 243 E CB -0.251 29.314 29.700 -0.224 0.000 0.738 243 E HN 0.554 nan 8.360 nan 0.000 0.467 244 C N 0.295 119.500 119.300 -0.158 0.000 2.754 244 C HA 0.386 4.846 4.460 0.001 0.000 0.276 244 C C 1.311 176.222 174.990 -0.132 0.000 1.264 244 C CA 0.111 59.036 59.018 -0.156 0.000 1.700 244 C CB -0.905 26.734 27.740 -0.168 0.000 1.885 244 C HN 0.663 nan 8.230 nan 0.000 0.607 245 G N 1.643 110.368 108.800 -0.125 0.000 2.390 245 G HA2 -0.261 3.699 3.960 0.001 0.000 0.299 245 G HA3 -0.261 3.699 3.960 0.001 0.000 0.299 245 G C -0.178 174.691 174.900 -0.052 0.000 1.002 245 G CA 0.318 45.364 45.100 -0.090 0.000 0.979 245 G HN 0.581 nan 8.290 nan 0.000 0.513 246 L N -1.338 119.862 121.223 -0.038 0.000 2.332 246 L HA 0.711 5.051 4.340 0.001 0.000 0.269 246 L C 0.677 177.557 176.870 0.017 0.000 1.016 246 L CA -1.288 53.536 54.840 -0.027 0.000 0.809 246 L CB 1.174 43.202 42.059 -0.052 0.000 1.280 246 L HN 0.071 nan 8.230 nan 0.000 0.447 247 E N -0.057 120.157 120.200 0.023 0.000 2.371 247 E HA 0.333 4.683 4.350 0.001 0.000 0.257 247 E C -1.066 175.556 176.600 0.036 0.000 1.134 247 E CA -0.189 56.239 56.400 0.045 0.000 0.919 247 E CB 1.528 31.254 29.700 0.044 0.000 1.025 247 E HN 0.178 nan 8.360 nan 0.000 0.438 248 V N 1.447 121.382 119.914 0.034 0.000 2.547 248 V HA 0.724 4.845 4.120 0.001 0.000 0.299 248 V C 0.535 176.641 176.094 0.020 0.000 1.040 248 V CA 0.510 62.800 62.300 -0.015 0.000 0.913 248 V CB 1.510 33.254 31.823 -0.131 0.000 0.992 248 V HN 0.738 nan 8.190 nan 0.000 0.449 249 G N 3.983 112.806 108.800 0.038 0.000 3.306 249 G HA2 0.440 4.400 3.960 0.001 0.000 0.202 249 G HA3 0.440 4.400 3.960 0.001 0.000 0.202 249 G C -0.471 174.481 174.900 0.087 0.000 1.673 249 G CA -0.216 44.930 45.100 0.076 0.000 0.776 249 G HN 0.590 nan 8.290 nan 0.000 0.740 250 E N -0.633 119.631 120.200 0.107 0.000 2.212 250 E HA 0.448 4.798 4.350 0.001 0.000 0.268 250 E C -1.805 174.904 176.600 0.182 0.000 0.902 250 E CA -0.735 55.739 56.400 0.123 0.000 0.779 250 E CB 2.749 32.486 29.700 0.060 0.000 1.172 250 E HN 0.191 nan 8.360 nan 0.000 0.409 251 F N 3.810 123.821 119.950 0.100 0.000 2.361 251 F HA 0.408 4.935 4.527 0.001 0.000 0.364 251 F C -1.143 174.758 175.800 0.168 0.000 1.120 251 F CA -0.844 57.215 58.000 0.098 0.000 1.102 251 F CB 0.209 39.254 39.000 0.074 0.000 1.183 251 F HN 0.254 nan 8.300 nan 0.000 0.476 252 I N 6.331 126.604 120.570 -0.495 0.000 2.331 252 I HA 0.214 4.384 4.170 0.001 0.000 0.292 252 I C -0.391 175.229 176.117 -0.828 0.000 0.998 252 I CA -0.209 60.780 61.300 -0.518 0.000 1.267 252 I CB 1.018 38.854 38.000 -0.273 0.000 1.386 252 I HN 0.588 nan 8.210 nan 0.000 0.476 253 H N 4.739 123.353 119.070 -0.760 0.000 2.638 253 H HA 0.444 5.001 4.556 0.001 0.000 0.303 253 H C -0.855 174.120 175.328 -0.589 0.000 1.034 253 H CA -0.547 55.057 56.048 -0.740 0.000 1.225 253 H CB 0.717 30.197 29.762 -0.470 0.000 1.394 253 H HN 0.591 nan 8.280 nan 0.000 0.477 254 T N 5.798 120.139 114.554 -0.355 0.000 2.799 254 T HA 0.243 4.594 4.350 0.001 0.000 0.286 254 T C -0.686 173.639 174.700 -0.626 0.000 0.973 254 T CA -0.258 61.625 62.100 -0.361 0.000 1.035 254 T CB 0.330 69.096 68.868 -0.170 0.000 0.932 254 T HN 0.273 nan 8.240 nan 0.000 0.469 255 F N 0.321 120.133 119.950 -0.230 0.000 2.556 255 F HA 0.679 5.207 4.527 0.001 0.000 0.327 255 F C 1.153 176.747 175.800 -0.343 0.000 1.059 255 F CA -0.936 56.905 58.000 -0.265 0.000 0.953 255 F CB 1.309 40.243 39.000 -0.110 0.000 1.227 255 F HN 0.662 nan 8.300 nan 0.000 0.478 256 G N -0.611 108.152 108.800 -0.062 0.000 2.593 256 G HA2 0.017 3.977 3.960 0.001 0.000 0.212 256 G HA3 0.017 3.977 3.960 0.001 0.000 0.212 256 G C -0.686 174.409 174.900 0.326 0.000 1.934 256 G CA 0.068 45.220 45.100 0.086 0.000 0.861 256 G HN 0.505 nan 8.290 nan 0.000 0.629 257 D N 1.668 122.314 120.400 0.409 0.000 2.411 257 D HA 0.509 5.149 4.640 0.001 0.000 0.225 257 D C -0.155 176.343 176.300 0.330 0.000 1.156 257 D CA -0.276 53.941 54.000 0.362 0.000 0.874 257 D CB 0.804 41.735 40.800 0.218 0.000 1.034 257 D HN 0.284 nan 8.370 nan 0.000 0.502 258 A N 5.222 128.160 122.820 0.198 0.000 2.260 258 A HA 0.512 4.832 4.320 0.001 0.000 0.308 258 A C -0.255 177.409 177.584 0.134 0.000 1.254 258 A CA -0.582 51.478 52.037 0.037 0.000 0.874 258 A CB 0.452 19.236 19.000 -0.359 0.000 1.153 258 A HN 0.723 nan 8.150 nan 0.000 0.527 259 H N 1.152 120.213 119.070 -0.016 0.000 2.865 259 H HA 0.784 5.340 4.556 0.001 0.000 0.372 259 H C -2.019 173.341 175.328 0.053 0.000 1.173 259 H CA -1.472 54.584 56.048 0.014 0.000 1.147 259 H CB 1.366 31.139 29.762 0.018 0.000 1.805 259 H HN 0.526 nan 8.280 nan 0.000 0.553 260 L N 1.400 122.735 121.223 0.187 0.000 2.386 260 L HA 0.711 5.052 4.340 0.001 0.000 0.271 260 L C -0.546 176.459 176.870 0.225 0.000 0.993 260 L CA -0.560 54.385 54.840 0.175 0.000 0.819 260 L CB 1.554 43.683 42.059 0.117 0.000 1.294 260 L HN 0.962 nan 8.230 nan 0.000 0.414 261 A N 3.522 126.483 122.820 0.234 0.000 2.354 261 A HA 0.438 4.759 4.320 0.001 0.000 0.269 261 A C 0.971 178.578 177.584 0.037 0.000 1.109 261 A CA 0.258 52.334 52.037 0.065 0.000 0.800 261 A CB 0.969 19.868 19.000 -0.168 0.000 1.045 261 A HN 1.161 nan 8.150 nan 0.000 0.489 262 V N 2.474 122.419 119.914 0.052 0.000 2.626 262 V HA -0.180 3.941 4.120 0.001 0.000 0.252 262 V C 1.462 177.580 176.094 0.040 0.000 1.067 262 V CA 2.469 64.855 62.300 0.144 0.000 1.081 262 V CB -1.067 30.899 31.823 0.239 0.000 0.686 262 V HN 1.028 nan 8.190 nan 0.000 0.468 263 N N -1.972 116.681 118.700 -0.078 0.000 2.413 263 N HA -0.021 4.720 4.740 0.001 0.000 0.207 263 N C 0.981 176.422 175.510 -0.115 0.000 1.206 263 N CA 0.501 53.490 53.050 -0.102 0.000 0.832 263 N CB -0.387 38.029 38.487 -0.118 0.000 1.037 263 N HN 0.753 nan 8.380 nan 0.000 0.467 264 H N -1.295 117.744 119.070 -0.050 0.000 2.923 264 H HA 0.199 4.755 4.556 0.001 0.000 0.268 264 H C 0.973 176.162 175.328 -0.231 0.000 1.148 264 H CA -0.567 55.363 56.048 -0.198 0.000 1.146 264 H CB 0.631 30.275 29.762 -0.197 0.000 1.607 264 H HN 0.095 nan 8.280 nan 0.000 0.566 265 L N 0.779 121.992 121.223 -0.018 0.000 2.012 265 L HA -0.212 4.128 4.340 0.001 0.000 0.210 265 L C 1.792 178.601 176.870 -0.101 0.000 1.073 265 L CA 1.680 56.480 54.840 -0.066 0.000 0.748 265 L CB -0.190 41.836 42.059 -0.055 0.000 0.891 265 L HN 0.317 nan 8.230 nan 0.000 0.431 266 D N -1.217 119.130 120.400 -0.088 0.000 2.178 266 D HA -0.155 4.485 4.640 0.001 0.000 0.202 266 D C 2.318 178.550 176.300 -0.114 0.000 0.974 266 D CA 0.832 54.784 54.000 -0.080 0.000 0.841 266 D CB 0.036 40.806 40.800 -0.051 0.000 0.953 266 D HN 0.348 nan 8.370 nan 0.000 0.478 267 Q N 0.058 119.733 119.800 -0.208 0.000 2.049 267 Q HA -0.015 4.325 4.340 0.001 0.000 0.198 267 Q C 2.049 177.893 176.000 -0.260 0.000 0.971 267 Q CA 0.331 55.961 55.803 -0.289 0.000 0.833 267 Q CB -0.146 28.248 28.738 -0.573 0.000 0.896 267 Q HN 0.149 nan 8.270 nan 0.000 0.434 268 I N 0.981 121.349 120.570 -0.337 0.000 2.335 268 I HA -0.266 3.905 4.170 0.001 0.000 0.251 268 I C 1.433 177.516 176.117 -0.057 0.000 1.129 268 I CA 1.583 62.810 61.300 -0.123 0.000 1.402 268 I CB -0.168 37.770 38.000 -0.103 0.000 1.069 268 I HN 0.122 nan 8.210 nan 0.000 0.424 269 K N -0.398 119.954 120.400 -0.080 0.000 2.103 269 K HA -0.151 4.170 4.320 0.001 0.000 0.204 269 K C 2.048 178.624 176.600 -0.040 0.000 1.052 269 K CA 0.848 57.100 56.287 -0.058 0.000 0.945 269 K CB -0.221 32.242 32.500 -0.061 0.000 0.722 269 K HN 0.267 nan 8.250 nan 0.000 0.443 270 E N 1.799 121.976 120.200 -0.038 0.000 2.085 270 E HA -0.252 4.098 4.350 0.001 0.000 0.194 270 E C 2.010 178.598 176.600 -0.021 0.000 0.994 270 E CA 1.419 57.807 56.400 -0.020 0.000 0.801 270 E CB 0.094 29.789 29.700 -0.008 0.000 0.743 270 E HN 0.299 nan 8.360 nan 0.000 0.453 271 Q N -0.002 119.800 119.800 0.004 0.000 2.096 271 Q HA -0.116 4.224 4.340 0.001 0.000 0.204 271 Q C 2.461 178.445 176.000 -0.026 0.000 0.982 271 Q CA 1.093 56.904 55.803 0.013 0.000 0.850 271 Q CB -0.065 28.757 28.738 0.139 0.000 0.901 271 Q HN 0.320 nan 8.270 nan 0.000 0.422 272 L N 0.298 121.513 121.223 -0.012 0.000 2.450 272 L HA -0.118 4.222 4.340 0.001 0.000 0.224 272 L C 1.952 178.799 176.870 -0.038 0.000 1.149 272 L CA 0.491 55.318 54.840 -0.022 0.000 0.816 272 L CB -0.100 41.944 42.059 -0.025 0.000 0.932 272 L HN 0.139 nan 8.230 nan 0.000 0.449 273 S N -0.965 114.705 115.700 -0.050 0.000 2.527 273 S HA 0.070 4.540 4.470 0.001 0.000 0.222 273 S C 0.852 175.410 174.600 -0.068 0.000 0.985 273 S CA 0.217 58.392 58.200 -0.042 0.000 0.921 273 S CB -0.061 63.123 63.200 -0.027 0.000 0.772 273 S HN 0.404 nan 8.310 nan 0.000 0.529 274 R N 1.327 121.727 120.500 -0.167 0.000 2.528 274 R HA 0.464 4.804 4.340 0.001 0.000 0.271 274 R C -0.644 175.557 176.300 -0.164 0.000 1.056 274 R CA -0.098 55.801 56.100 -0.335 0.000 1.117 274 R CB 0.313 30.030 30.300 -0.972 0.000 1.085 274 R HN -0.068 nan 8.270 nan 0.000 0.530 275 T N 3.258 117.791 114.554 -0.036 0.000 2.809 275 T HA 0.253 4.604 4.350 0.001 0.000 0.296 275 T C -2.357 172.424 174.700 0.134 0.000 1.015 275 T CA -1.508 60.631 62.100 0.066 0.000 0.954 275 T CB 1.468 70.405 68.868 0.115 0.000 0.950 275 T HN 0.328 nan 8.240 nan 0.000 0.450 276 P HA -0.027 nan 4.420 nan 0.000 0.265 276 P C 0.101 177.488 177.300 0.144 0.000 1.167 276 P CA 0.339 63.512 63.100 0.121 0.000 0.760 276 P CB 0.601 32.358 31.700 0.096 0.000 0.783 277 R N 3.396 123.985 120.500 0.148 0.000 2.810 277 R HA 0.582 4.922 4.340 0.001 0.000 0.245 277 R C -2.354 173.998 176.300 0.086 0.000 1.168 277 R CA -2.065 54.096 56.100 0.101 0.000 1.096 277 R CB -0.481 29.858 30.300 0.065 0.000 1.259 277 R HN 0.266 nan 8.270 nan 0.000 0.518 278 P HA 0.068 nan 4.420 nan 0.000 0.271 278 P C -0.925 176.426 177.300 0.084 0.000 1.218 278 P CA -0.035 63.105 63.100 0.068 0.000 0.780 278 P CB 0.623 32.352 31.700 0.050 0.000 0.901 279 A N 4.526 127.402 122.820 0.094 0.000 2.332 279 A HA 0.521 4.842 4.320 0.001 0.000 0.258 279 A C -2.021 175.631 177.584 0.113 0.000 1.087 279 A CA -1.135 50.970 52.037 0.112 0.000 0.802 279 A CB -0.915 18.147 19.000 0.102 0.000 1.042 279 A HN 0.432 nan 8.150 nan 0.000 0.489 280 P HA 0.298 nan 4.420 nan 0.000 0.276 280 P C -0.399 176.935 177.300 0.057 0.000 1.261 280 P CA -0.111 63.041 63.100 0.086 0.000 0.800 280 P CB 0.602 32.328 31.700 0.044 0.000 1.066 281 T N 1.113 115.668 114.554 0.000 0.000 2.829 281 T HA 0.405 4.755 4.350 0.001 0.000 0.282 281 T C 0.080 174.701 174.700 -0.131 0.000 0.990 281 T CA -0.270 61.821 62.100 -0.015 0.000 1.028 281 T CB 0.476 69.340 68.868 -0.007 0.000 0.951 281 T HN 0.229 nan 8.240 nan 0.000 0.460 282 L N 2.919 124.025 121.223 -0.194 0.000 2.399 282 L HA 0.552 4.893 4.340 0.001 0.000 0.266 282 L C -0.160 176.533 176.870 -0.295 0.000 1.114 282 L CA -0.113 54.478 54.840 -0.415 0.000 0.804 282 L CB 1.089 42.700 42.059 -0.747 0.000 1.146 282 L HN 0.633 nan 8.230 nan 0.000 0.451 283 Q N 4.132 123.771 119.800 -0.268 0.000 2.444 283 Q HA 0.376 4.716 4.340 0.001 0.000 0.239 283 Q C -2.077 173.827 176.000 -0.160 0.000 0.853 283 Q CA -0.439 55.258 55.803 -0.176 0.000 0.856 283 Q CB 1.073 29.741 28.738 -0.116 0.000 1.413 283 Q HN 0.672 nan 8.270 nan 0.000 0.437 284 L N 2.637 123.751 121.223 -0.181 0.000 2.357 284 L HA 0.425 4.765 4.340 0.001 0.000 0.273 284 L C 0.620 177.404 176.870 -0.143 0.000 1.080 284 L CA -0.674 54.061 54.840 -0.174 0.000 0.803 284 L CB 1.122 42.966 42.059 -0.357 0.000 1.174 284 L HN 0.647 nan 8.230 nan 0.000 0.443 285 N N 2.663 121.281 118.700 -0.137 0.000 2.411 285 N HA 0.014 4.754 4.740 0.001 0.000 0.265 285 N C -1.846 173.663 175.510 -0.002 0.000 1.266 285 N CA -1.076 51.897 53.050 -0.130 0.000 0.889 285 N CB 1.069 39.376 38.487 -0.299 0.000 1.069 285 N HN 0.357 nan 8.380 nan 0.000 0.476 286 P HA 0.017 nan 4.420 nan 0.000 0.227 286 P C 0.019 177.269 177.300 -0.084 0.000 1.161 286 P CA 0.607 63.752 63.100 0.075 0.000 0.788 286 P CB 0.346 32.101 31.700 0.091 0.000 0.822 287 D N -0.408 119.931 120.400 -0.102 0.000 2.277 287 D HA -0.047 4.594 4.640 0.001 0.000 0.208 287 D C 0.828 176.990 176.300 -0.230 0.000 0.962 287 D CA 0.940 54.879 54.000 -0.101 0.000 0.865 287 D CB 0.025 40.799 40.800 -0.043 0.000 0.939 287 D HN 0.241 nan 8.370 nan 0.000 0.510 288 K N 0.487 120.714 120.400 -0.288 0.000 2.206 288 K HA 0.147 4.468 4.320 0.001 0.000 0.264 288 K C 0.220 176.714 176.600 -0.176 0.000 0.967 288 K CA -0.361 55.827 56.287 -0.165 0.000 0.844 288 K CB 1.092 33.527 32.500 -0.107 0.000 1.099 288 K HN -0.094 nan 8.250 nan 0.000 0.441 289 H N 1.096 120.282 119.070 0.193 0.000 2.800 289 H HA 0.002 4.559 4.556 0.001 0.000 0.257 289 H C -0.372 174.990 175.328 0.057 0.000 0.967 289 H CA -0.135 55.962 56.048 0.081 0.000 1.192 289 H CB 0.554 30.276 29.762 -0.066 0.000 1.441 289 H HN 0.667 nan 8.280 nan 0.000 0.461 290 D N 2.509 123.028 120.400 0.197 0.000 2.349 290 D HA -0.020 4.620 4.640 0.001 0.000 0.266 290 D C 1.567 177.934 176.300 0.112 0.000 1.293 290 D CA -0.211 53.858 54.000 0.115 0.000 0.926 290 D CB 0.312 41.198 40.800 0.144 0.000 1.090 290 D HN 0.377 nan 8.370 nan 0.000 0.502 291 I N 0.602 121.061 120.570 -0.185 0.000 2.614 291 I HA -0.107 4.064 4.170 0.001 0.000 0.258 291 I C 1.336 177.384 176.117 -0.115 0.000 1.189 291 I CA 0.525 61.550 61.300 -0.459 0.000 1.462 291 I CB -0.319 37.293 38.000 -0.647 0.000 1.092 291 I HN 0.078 nan 8.210 nan 0.000 0.442 292 F N 1.944 121.931 119.950 0.061 0.000 2.269 292 F HA -0.103 4.424 4.527 0.001 0.000 0.301 292 F C 1.437 177.341 175.800 0.174 0.000 1.082 292 F CA 0.999 59.073 58.000 0.123 0.000 1.360 292 F CB -0.529 38.515 39.000 0.073 0.000 1.041 292 F HN 0.209 nan 8.300 nan 0.000 0.512 293 D N -0.888 119.717 120.400 0.341 0.000 2.738 293 D HA 0.083 4.723 4.640 0.001 0.000 0.246 293 D C -0.247 176.270 176.300 0.362 0.000 1.270 293 D CA 0.026 54.177 54.000 0.252 0.000 0.833 293 D CB -0.358 40.538 40.800 0.160 0.000 1.040 293 D HN 0.099 nan 8.370 nan 0.000 0.487 294 F N 0.906 120.961 119.950 0.176 0.000 2.375 294 F HA 0.149 4.677 4.527 0.001 0.000 0.333 294 F C 0.990 176.896 175.800 0.176 0.000 1.104 294 F CA -0.487 57.588 58.000 0.126 0.000 1.149 294 F CB 1.342 40.392 39.000 0.082 0.000 1.190 294 F HN -0.187 nan 8.300 nan 0.000 0.533 295 D N 2.517 122.989 120.400 0.120 0.000 2.340 295 D HA 0.227 4.867 4.640 0.001 0.000 0.240 295 D C 0.881 177.199 176.300 0.030 0.000 1.001 295 D CA -0.420 53.652 54.000 0.120 0.000 0.888 295 D CB 1.646 42.499 40.800 0.089 0.000 1.310 295 D HN 0.388 nan 8.370 nan 0.000 0.474 296 M N 2.214 121.834 119.600 0.034 0.000 2.785 296 M HA -0.331 4.150 4.480 0.001 0.000 0.260 296 M C 1.615 177.890 176.300 -0.041 0.000 0.983 296 M CA 2.373 57.660 55.300 -0.023 0.000 1.018 296 M CB -1.138 31.463 32.600 0.002 0.000 1.371 296 M HN 0.629 nan 8.290 nan 0.000 0.474 297 K N -1.313 119.061 120.400 -0.043 0.000 2.515 297 K HA -0.053 4.268 4.320 0.001 0.000 0.196 297 K C 0.809 177.329 176.600 -0.133 0.000 1.038 297 K CA 1.405 57.651 56.287 -0.068 0.000 0.967 297 K CB -0.359 32.111 32.500 -0.050 0.000 0.780 297 K HN 0.377 nan 8.250 nan 0.000 0.483 298 D N 0.870 121.143 120.400 -0.212 0.000 2.355 298 D HA 0.088 4.728 4.640 0.001 0.000 0.218 298 D C 0.090 176.254 176.300 -0.226 0.000 1.004 298 D CA 0.547 54.316 54.000 -0.385 0.000 0.880 298 D CB 0.253 40.478 40.800 -0.958 0.000 0.911 298 D HN 0.307 nan 8.370 nan 0.000 0.528 299 I N 1.098 121.611 120.570 -0.094 0.000 2.466 299 I HA 0.197 4.368 4.170 0.001 0.000 0.279 299 I C -0.024 176.076 176.117 -0.028 0.000 1.033 299 I CA -0.582 60.697 61.300 -0.034 0.000 1.123 299 I CB 1.472 39.474 38.000 0.003 0.000 1.237 299 I HN -0.461 nan 8.210 nan 0.000 0.460 300 K N 4.441 124.805 120.400 -0.062 0.000 2.110 300 K HA 0.583 4.904 4.320 0.001 0.000 0.263 300 K C -1.043 175.495 176.600 -0.104 0.000 0.975 300 K CA -0.791 55.466 56.287 -0.050 0.000 0.895 300 K CB 1.976 34.439 32.500 -0.060 0.000 1.060 300 K HN 0.289 nan 8.250 nan 0.000 0.448 301 L N 4.161 125.318 121.223 -0.109 0.000 2.282 301 L HA 0.401 4.741 4.340 0.001 0.000 0.288 301 L C -1.551 175.232 176.870 -0.145 0.000 1.033 301 L CA -0.500 54.178 54.840 -0.269 0.000 0.807 301 L CB 0.910 42.681 42.059 -0.479 0.000 1.209 301 L HN 0.408 nan 8.230 nan 0.000 0.423 302 L N 4.926 126.074 121.223 -0.125 0.000 2.342 302 L HA 0.559 4.899 4.340 0.001 0.000 0.271 302 L C 0.186 177.050 176.870 -0.010 0.000 1.008 302 L CA -0.476 54.333 54.840 -0.052 0.000 0.818 302 L CB 1.484 43.516 42.059 -0.045 0.000 1.296 302 L HN 0.680 nan 8.230 nan 0.000 0.427 303 N N 0.716 119.425 118.700 0.015 0.000 2.740 303 N HA -0.305 4.436 4.740 0.001 0.000 0.248 303 N C -0.778 174.784 175.510 0.087 0.000 1.062 303 N CA 0.522 53.591 53.050 0.032 0.000 0.704 303 N CB -1.573 36.928 38.487 0.022 0.000 0.968 303 N HN 0.551 nan 8.380 nan 0.000 0.547 304 Y N 1.647 121.906 120.300 -0.067 0.000 2.452 304 Y HA 0.337 4.887 4.550 0.001 0.000 0.348 304 Y C 0.046 175.921 175.900 -0.043 0.000 0.985 304 Y CA -1.124 56.936 58.100 -0.066 0.000 1.214 304 Y CB 0.609 39.006 38.460 -0.105 0.000 1.136 304 Y HN 0.020 nan 8.280 nan 0.000 0.523 305 D N 8.819 129.013 120.400 -0.342 0.000 2.502 305 D HA 0.296 4.936 4.640 0.001 0.000 0.301 305 D C -2.857 173.190 176.300 -0.422 0.000 1.202 305 D CA -1.952 51.842 54.000 -0.343 0.000 0.878 305 D CB 0.671 41.373 40.800 -0.164 0.000 1.062 305 D HN 0.286 nan 8.370 nan 0.000 0.499 306 P HA 0.142 nan 4.420 nan 0.000 0.276 306 P C -0.046 177.150 177.300 -0.173 0.000 1.244 306 P CA -0.414 62.460 63.100 -0.377 0.000 0.801 306 P CB 0.856 32.287 31.700 -0.450 0.000 1.006 307 Y N 1.277 121.506 120.300 -0.118 0.000 2.641 307 Y HA -0.007 4.544 4.550 0.001 0.000 0.351 307 Y C -0.957 174.914 175.900 -0.048 0.000 1.269 307 Y CA -0.595 57.470 58.100 -0.058 0.000 1.485 307 Y CB -1.050 37.399 38.460 -0.018 0.000 1.364 307 Y HN 0.366 nan 8.280 nan 0.000 0.651 308 P HA 0.037 nan 4.420 nan 0.000 0.270 308 P C -1.012 176.355 177.300 0.112 0.000 1.227 308 P CA -0.139 63.012 63.100 0.086 0.000 0.788 308 P CB 0.467 32.218 31.700 0.086 0.000 0.926 309 A N 1.828 124.701 122.820 0.089 0.000 2.366 309 A HA 0.428 4.749 4.320 0.001 0.000 0.249 309 A C 0.385 178.040 177.584 0.117 0.000 1.084 309 A CA -0.475 51.620 52.037 0.097 0.000 0.794 309 A CB -0.227 18.825 19.000 0.087 0.000 1.034 309 A HN 0.469 nan 8.150 nan 0.000 0.491 310 I N 1.897 122.553 120.570 0.143 0.000 2.390 310 I HA 0.217 4.388 4.170 0.001 0.000 0.283 310 I C 0.356 176.605 176.117 0.220 0.000 1.016 310 I CA -0.428 60.992 61.300 0.200 0.000 1.151 310 I CB 1.191 39.384 38.000 0.322 0.000 1.293 310 I HN 0.660 nan 8.210 nan 0.000 0.458 311 K N 4.697 125.197 120.400 0.166 0.000 2.295 311 K HA 0.641 4.961 4.320 0.001 0.000 0.270 311 K C -0.498 176.226 176.600 0.207 0.000 1.011 311 K CA -0.047 56.335 56.287 0.159 0.000 0.953 311 K CB 1.283 33.849 32.500 0.109 0.000 0.956 311 K HN 0.786 nan 8.250 nan 0.000 0.477 312 A N 4.447 127.408 122.820 0.235 0.000 2.572 312 A HA 0.566 4.887 4.320 0.001 0.000 0.295 312 A C -2.661 175.058 177.584 0.225 0.000 1.072 312 A CA -1.378 50.808 52.037 0.249 0.000 0.691 312 A CB 1.167 20.393 19.000 0.376 0.000 1.291 312 A HN 0.526 nan 8.150 nan 0.000 0.404 313 P HA 0.353 nan 4.420 nan 0.000 0.270 313 P C -0.317 177.118 177.300 0.226 0.000 1.227 313 P CA -0.088 63.100 63.100 0.147 0.000 0.788 313 P CB 0.302 32.052 31.700 0.083 0.000 0.926 314 V N -0.262 119.729 119.914 0.128 0.000 2.966 314 V HA 0.587 4.707 4.120 0.001 0.000 0.317 314 V C 0.475 176.582 176.094 0.022 0.000 1.070 314 V CA -0.973 61.406 62.300 0.133 0.000 1.008 314 V CB 1.213 33.074 31.823 0.064 0.000 1.070 314 V HN 0.712 nan 8.190 nan 0.000 0.457 315 A N 2.238 125.068 122.820 0.015 0.000 2.320 315 A HA 0.713 5.034 4.320 0.001 0.000 0.287 315 A C -0.195 177.334 177.584 -0.092 0.000 1.181 315 A CA -0.250 51.754 52.037 -0.056 0.000 0.831 315 A CB 0.519 19.500 19.000 -0.031 0.000 1.102 315 A HN 1.284 nan 8.150 nan 0.000 0.513 316 V N 0.000 119.806 119.914 -0.180 0.000 2.409 316 V HA 0.000 4.120 4.120 0.001 0.000 0.244 316 V CA 0.000 62.083 62.300 -0.361 0.000 1.235 316 V CB 0.000 31.549 31.823 -0.456 0.000 1.184 316 V HN 0.000 nan 8.190 nan 0.000 0.556