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 1rdz_1_B DATA FIRST_RESID 1 DATA SEQUENCE TDQAAFDTNI VTLTRFVMEQ GRKARGTGEM TQLLNSLCTA VKAISTAVRK DATA SEQUENCE AGIAHLYGIA GSTNVTGDQV KKLDVLSNDL VINVLKSSFA TCVLVTEEDK DATA SEQUENCE NAIIVEPEKR GKYVVCFDPL DGSSNIDCLV SIGTIFGIYR KNSTDEPSEK DATA SEQUENCE DALQPGRNLV AAGYALYGSA TMLVLAMVNG VNCFMLDPAI GEFILVDRNV DATA SEQUENCE KIKKKGSIYS INEGYAKEFD PAITEYIQRK KFPPDNSAPY GAAYVGSMVA DATA SEQUENCE DVHRTLVYGG IFMYPANKKS PKGKLRLLYE CNPMAYVMEK AGGLATTGKE DATA SEQUENCE AVLDIVPTDI HQRAPIILGS PEDVTELLEI YQKHAAK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.692 174.700 -0.013 0.000 1.109 1 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 1 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 2 D N 1.350 121.742 120.400 -0.014 0.000 2.414 2 D HA 0.514 5.154 4.640 -0.000 0.000 0.242 2 D C 0.202 176.487 176.300 -0.025 0.000 1.129 2 D CA 0.507 54.496 54.000 -0.018 0.000 0.885 2 D CB 0.564 41.355 40.800 -0.015 0.000 1.198 2 D HN 0.350 nan 8.370 nan 0.000 0.437 3 Q N 0.092 119.872 119.800 -0.034 0.000 2.615 3 Q HA 0.861 5.201 4.340 -0.000 0.000 0.298 3 Q C -1.458 174.502 176.000 -0.067 0.000 1.023 3 Q CA -1.202 54.571 55.803 -0.049 0.000 0.768 3 Q CB 2.377 31.084 28.738 -0.051 0.000 1.500 3 Q HN 0.490 nan 8.270 nan 0.000 0.441 4 A N -0.318 122.439 122.820 -0.105 0.000 2.608 4 A HA 0.854 5.173 4.320 -0.000 0.000 0.292 4 A C -1.398 176.025 177.584 -0.269 0.000 1.066 4 A CA 0.037 51.990 52.037 -0.139 0.000 0.676 4 A CB 0.904 19.844 19.000 -0.100 0.000 1.277 4 A HN 0.733 nan 8.150 nan 0.000 0.413 5 A N 0.231 122.871 122.820 -0.300 0.000 3.591 5 A HA 0.905 5.225 4.320 -0.000 0.000 0.163 5 A C -0.710 176.444 177.584 -0.718 0.000 1.876 5 A CA 0.026 51.734 52.037 -0.548 0.000 1.380 5 A CB -0.130 18.705 19.000 -0.275 0.000 1.777 5 A HN 1.043 nan 8.150 nan 0.000 0.720 6 F N -0.390 119.563 119.950 0.006 0.000 2.507 6 F HA 0.547 5.074 4.527 -0.000 0.000 0.328 6 F C -1.017 174.788 175.800 0.008 0.000 1.136 6 F CA -0.627 57.377 58.000 0.006 0.000 0.930 6 F CB 1.759 40.762 39.000 0.006 0.000 1.166 6 F HN 0.366 nan 8.300 nan 0.000 0.436 7 D N 1.223 121.725 120.400 0.171 0.000 2.602 7 D HA 0.393 5.033 4.640 -0.000 0.000 0.245 7 D C -1.152 175.199 176.300 0.085 0.000 1.325 7 D CA -0.223 53.838 54.000 0.101 0.000 0.952 7 D CB 1.535 42.370 40.800 0.058 0.000 1.317 7 D HN 0.373 nan 8.370 nan 0.000 0.577 8 T N 3.033 117.631 114.554 0.073 0.000 2.795 8 T HA 0.571 4.921 4.350 -0.000 0.000 0.282 8 T C -0.444 174.284 174.700 0.048 0.000 0.980 8 T CA -0.948 61.184 62.100 0.054 0.000 1.012 8 T CB 0.642 69.535 68.868 0.043 0.000 0.936 8 T HN 0.450 nan 8.240 nan 0.000 0.457 9 N N 1.802 120.528 118.700 0.044 0.000 2.369 9 N HA 0.488 5.228 4.740 -0.000 0.000 0.287 9 N C -1.765 173.773 175.510 0.047 0.000 1.067 9 N CA -0.831 52.247 53.050 0.046 0.000 0.888 9 N CB 2.070 40.587 38.487 0.050 0.000 1.616 9 N HN 0.417 nan 8.380 nan 0.000 0.482 10 I N 1.790 122.392 120.570 0.052 0.000 2.355 10 I HA 0.347 4.517 4.170 -0.000 0.000 0.288 10 I C -1.317 174.850 176.117 0.083 0.000 0.999 10 I CA -0.762 60.573 61.300 0.058 0.000 1.163 10 I CB 1.521 39.551 38.000 0.050 0.000 1.316 10 I HN 0.408 nan 8.210 nan 0.000 0.454 11 V N 7.176 127.151 119.914 0.102 0.000 2.347 11 V HA 0.466 4.585 4.120 -0.000 0.000 0.280 11 V C 0.351 176.570 176.094 0.207 0.000 1.021 11 V CA -0.440 61.956 62.300 0.161 0.000 0.847 11 V CB 1.320 33.259 31.823 0.193 0.000 0.990 11 V HN 0.847 nan 8.190 nan 0.000 0.444 12 T N 2.218 116.895 114.554 0.205 0.000 2.918 12 T HA 0.439 4.789 4.350 -0.000 0.000 0.283 12 T C 1.003 175.851 174.700 0.246 0.000 1.001 12 T CA -0.576 61.654 62.100 0.216 0.000 1.041 12 T CB 1.656 70.605 68.868 0.135 0.000 1.028 12 T HN 0.289 nan 8.240 nan 0.000 0.511 13 L N 1.809 123.113 121.223 0.135 0.000 1.990 13 L HA -0.084 4.256 4.340 -0.000 0.000 0.213 13 L C 2.640 179.498 176.870 -0.020 0.000 1.072 13 L CA 2.372 57.077 54.840 -0.225 0.000 0.755 13 L CB -1.589 40.180 42.059 -0.484 0.000 0.889 13 L HN 0.982 nan 8.230 nan 0.000 0.432 14 T N -0.470 114.094 114.554 0.018 0.000 2.699 14 T HA -0.316 4.034 4.350 -0.000 0.000 0.268 14 T C 1.884 176.622 174.700 0.064 0.000 1.036 14 T CA 1.919 64.036 62.100 0.028 0.000 1.147 14 T CB -0.442 68.443 68.868 0.029 0.000 0.862 14 T HN 0.438 nan 8.240 nan 0.000 0.446 15 R N 0.379 120.943 120.500 0.105 0.000 2.070 15 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 15 R C 2.187 178.572 176.300 0.141 0.000 1.138 15 R CA 1.518 57.684 56.100 0.111 0.000 0.936 15 R CB -0.841 29.537 30.300 0.129 0.000 0.839 15 R HN 0.354 nan 8.270 nan 0.000 0.429 16 F N 0.824 120.808 119.950 0.058 0.000 2.091 16 F HA -0.246 4.281 4.527 -0.000 0.000 0.299 16 F C 1.974 177.786 175.800 0.019 0.000 1.103 16 F CA 1.978 60.025 58.000 0.077 0.000 1.228 16 F CB -0.407 38.710 39.000 0.195 0.000 0.984 16 F HN -0.090 nan 8.300 nan 0.000 0.477 17 V N 0.021 120.056 119.914 0.201 0.000 2.407 17 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 17 V C 2.255 178.332 176.094 -0.028 0.000 1.055 17 V CA 2.062 64.397 62.300 0.060 0.000 1.049 17 V CB -0.529 31.303 31.823 0.015 0.000 0.662 17 V HN 0.473 nan 8.190 nan 0.000 0.455 18 M N -0.515 119.076 119.600 -0.016 0.000 2.123 18 M HA -0.062 4.418 4.480 -0.000 0.000 0.263 18 M C 2.070 178.336 176.300 -0.056 0.000 1.069 18 M CA 1.675 56.957 55.300 -0.029 0.000 1.133 18 M CB -0.490 32.105 32.600 -0.009 0.000 1.356 18 M HN 0.171 nan 8.290 nan 0.000 0.415 19 E N 0.087 120.241 120.200 -0.076 0.000 2.038 19 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 19 E C 2.042 178.554 176.600 -0.147 0.000 1.000 19 E CA 1.370 57.707 56.400 -0.105 0.000 0.803 19 E CB -0.484 29.143 29.700 -0.121 0.000 0.750 19 E HN 0.577 nan 8.360 nan 0.000 0.448 20 Q N -0.487 119.167 119.800 -0.242 0.000 2.135 20 Q HA -0.109 4.231 4.340 -0.000 0.000 0.204 20 Q C 2.236 178.166 176.000 -0.116 0.000 0.981 20 Q CA 1.479 57.145 55.803 -0.228 0.000 0.856 20 Q CB -0.721 27.820 28.738 -0.329 0.000 0.902 20 Q HN 0.372 nan 8.270 nan 0.000 0.425 21 G N 0.621 109.367 108.800 -0.089 0.000 2.443 21 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 21 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 21 G C 1.597 176.475 174.900 -0.038 0.000 1.131 21 G CA 0.332 45.402 45.100 -0.050 0.000 0.775 21 G HN 0.253 nan 8.290 nan 0.000 0.547 22 R N 0.198 120.670 120.500 -0.046 0.000 2.062 22 R HA 0.084 4.424 4.340 -0.000 0.000 0.226 22 R C 2.602 178.882 176.300 -0.033 0.000 1.125 22 R CA 1.082 57.162 56.100 -0.034 0.000 0.966 22 R CB -0.220 30.060 30.300 -0.034 0.000 0.861 22 R HN 0.232 nan 8.270 nan 0.000 0.433 23 K N 0.574 120.946 120.400 -0.048 0.000 2.074 23 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 23 K C 2.008 178.592 176.600 -0.026 0.000 1.048 23 K CA 1.607 57.869 56.287 -0.041 0.000 0.926 23 K CB -0.164 32.300 32.500 -0.059 0.000 0.713 23 K HN 0.147 nan 8.250 nan 0.000 0.444 24 A N 0.803 123.608 122.820 -0.026 0.000 2.168 24 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 24 A C 0.499 178.085 177.584 0.002 0.000 1.152 24 A CA 0.546 52.578 52.037 -0.007 0.000 0.716 24 A CB -0.275 18.723 19.000 -0.003 0.000 0.794 24 A HN 0.353 nan 8.150 nan 0.000 0.465 25 R N -1.570 118.928 120.500 -0.003 0.000 3.422 25 R HA -0.161 4.179 4.340 -0.000 0.000 0.267 25 R C 0.584 176.892 176.300 0.012 0.000 1.074 25 R CA 0.420 56.521 56.100 0.002 0.000 0.718 25 R CB -2.139 28.163 30.300 0.004 0.000 1.157 25 R HN 0.674 nan 8.270 nan 0.000 0.440 26 G N -1.002 107.807 108.800 0.015 0.000 2.476 26 G HA2 0.279 4.239 3.960 -0.000 0.000 0.286 26 G HA3 0.279 4.239 3.960 -0.000 0.000 0.286 26 G C 1.172 176.089 174.900 0.028 0.000 1.177 26 G CA -0.047 45.072 45.100 0.032 0.000 0.870 26 G HN 0.273 nan 8.290 nan 0.000 0.528 27 T N -2.415 112.164 114.554 0.041 0.000 2.977 27 T HA 0.193 4.542 4.350 -0.000 0.000 0.271 27 T C 1.830 176.547 174.700 0.028 0.000 1.105 27 T CA 1.267 63.386 62.100 0.032 0.000 1.116 27 T CB -0.134 68.757 68.868 0.038 0.000 0.878 27 T HN 2.119 nan 8.240 nan 0.000 0.509 28 G N 0.615 109.435 108.800 0.033 0.000 2.179 28 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.220 28 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.220 28 G C 0.517 175.434 174.900 0.028 0.000 0.990 28 G CA 0.474 45.584 45.100 0.017 0.000 0.646 28 G HN 0.552 nan 8.290 nan 0.000 0.517 29 E N -0.489 119.753 120.200 0.070 0.000 2.072 29 E HA 0.044 4.394 4.350 -0.000 0.000 0.191 29 E C 2.424 179.063 176.600 0.064 0.000 0.985 29 E CA 1.265 57.729 56.400 0.107 0.000 0.801 29 E CB -0.114 29.700 29.700 0.190 0.000 0.750 29 E HN 0.618 nan 8.360 nan 0.000 0.452 30 M N 0.037 119.649 119.600 0.021 0.000 2.229 30 M HA -0.141 4.338 4.480 -0.000 0.000 0.264 30 M C 2.009 178.214 176.300 -0.158 0.000 1.063 30 M CA 1.379 56.544 55.300 -0.224 0.000 1.114 30 M CB 0.062 32.468 32.600 -0.324 0.000 1.387 30 M HN 0.051 nan 8.290 nan 0.000 0.420 31 T N 0.376 114.883 114.554 -0.079 0.000 2.708 31 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 31 T C 1.762 176.421 174.700 -0.069 0.000 1.037 31 T CA 1.219 63.278 62.100 -0.068 0.000 1.146 31 T CB -0.201 68.643 68.868 -0.040 0.000 0.865 31 T HN 0.436 nan 8.240 nan 0.000 0.435 32 Q N 0.303 120.077 119.800 -0.044 0.000 2.181 32 Q HA -0.040 4.300 4.340 -0.000 0.000 0.205 32 Q C 2.351 178.314 176.000 -0.061 0.000 0.980 32 Q CA 0.917 56.700 55.803 -0.033 0.000 0.862 32 Q CB -0.572 28.169 28.738 0.005 0.000 0.905 32 Q HN 0.380 nan 8.270 nan 0.000 0.429 33 L N 0.298 121.465 121.223 -0.094 0.000 2.005 33 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 33 L C 2.138 178.891 176.870 -0.196 0.000 1.072 33 L CA 1.474 56.229 54.840 -0.141 0.000 0.744 33 L CB -0.684 41.255 42.059 -0.201 0.000 0.895 33 L HN 0.139 nan 8.230 nan 0.000 0.433 34 L N -0.419 120.680 121.223 -0.207 0.000 2.083 34 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 34 L C 2.319 179.065 176.870 -0.207 0.000 1.083 34 L CA 1.011 55.709 54.840 -0.236 0.000 0.752 34 L CB -0.854 41.092 42.059 -0.187 0.000 0.899 34 L HN 0.369 nan 8.230 nan 0.000 0.433 35 N N -0.177 118.438 118.700 -0.142 0.000 2.058 35 N HA -0.145 4.595 4.740 -0.000 0.000 0.191 35 N C 2.066 177.512 175.510 -0.106 0.000 1.037 35 N CA 1.578 54.565 53.050 -0.104 0.000 0.848 35 N CB -0.356 38.092 38.487 -0.065 0.000 1.021 35 N HN 0.118 nan 8.380 nan 0.000 0.422 36 S N 0.871 116.506 115.700 -0.108 0.000 2.383 36 S HA -0.086 4.384 4.470 -0.000 0.000 0.229 36 S C 1.878 176.385 174.600 -0.154 0.000 1.030 36 S CA 0.513 58.649 58.200 -0.106 0.000 1.002 36 S CB -0.266 62.878 63.200 -0.093 0.000 0.829 36 S HN 0.180 nan 8.310 nan 0.000 0.467 37 L N 1.371 122.456 121.223 -0.229 0.000 2.027 37 L HA -0.086 4.254 4.340 -0.000 0.000 0.206 37 L C 2.633 179.357 176.870 -0.243 0.000 1.074 37 L CA 1.685 56.328 54.840 -0.328 0.000 0.745 37 L CB -1.023 40.713 42.059 -0.537 0.000 0.898 37 L HN 0.545 nan 8.230 nan 0.000 0.433 38 C N -1.233 117.945 119.300 -0.203 0.000 2.413 38 C HA -0.189 4.271 4.460 -0.000 0.000 0.277 38 C C 2.660 177.678 174.990 0.047 0.000 1.265 38 C CA 1.658 60.626 59.018 -0.083 0.000 1.752 38 C CB -1.214 26.479 27.740 -0.079 0.000 1.998 38 C HN 0.627 nan 8.230 nan 0.000 0.489 39 T N 0.805 115.351 114.554 -0.014 0.000 2.915 39 T HA 0.037 4.387 4.350 -0.000 0.000 0.269 39 T C 2.125 176.818 174.700 -0.011 0.000 1.071 39 T CA 1.487 63.586 62.100 -0.002 0.000 1.132 39 T CB -0.394 68.459 68.868 -0.026 0.000 0.878 39 T HN 0.759 nan 8.240 nan 0.000 0.479 40 A N 0.955 123.748 122.820 -0.046 0.000 1.872 40 A HA 0.020 4.339 4.320 -0.000 0.000 0.214 40 A C 2.538 180.128 177.584 0.011 0.000 1.187 40 A CA 0.998 53.002 52.037 -0.054 0.000 0.614 40 A CB -0.911 18.011 19.000 -0.129 0.000 0.826 40 A HN 0.331 nan 8.150 nan 0.000 0.442 41 V N 0.563 120.517 119.914 0.067 0.000 2.287 41 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 41 V C 2.462 178.682 176.094 0.211 0.000 1.053 41 V CA 2.407 64.837 62.300 0.217 0.000 1.027 41 V CB -0.732 31.254 31.823 0.272 0.000 0.646 41 V HN 0.533 nan 8.190 nan 0.000 0.447 42 K N 0.171 120.672 120.400 0.168 0.000 2.103 42 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 42 K C 2.246 178.834 176.600 -0.021 0.000 1.048 42 K CA 1.547 57.863 56.287 0.048 0.000 0.930 42 K CB -0.400 32.099 32.500 -0.002 0.000 0.716 42 K HN 0.497 nan 8.250 nan 0.000 0.444 43 A N 1.084 123.892 122.820 -0.020 0.000 2.014 43 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 43 A C 2.024 179.557 177.584 -0.084 0.000 1.163 43 A CA 1.016 53.023 52.037 -0.050 0.000 0.652 43 A CB -0.379 18.596 19.000 -0.041 0.000 0.808 43 A HN 0.162 nan 8.150 nan 0.000 0.449 44 I N -1.203 119.311 120.570 -0.093 0.000 2.500 44 I HA -0.138 4.032 4.170 -0.000 0.000 0.252 44 I C 2.726 178.573 176.117 -0.449 0.000 1.142 44 I CA 1.121 62.302 61.300 -0.197 0.000 1.451 44 I CB -0.126 37.817 38.000 -0.095 0.000 1.093 44 I HN 0.348 nan 8.210 nan 0.000 0.430 45 S N 0.296 115.745 115.700 -0.419 0.000 2.356 45 S HA -0.195 4.275 4.470 -0.000 0.000 0.223 45 S C 2.108 176.555 174.600 -0.255 0.000 1.032 45 S CA 2.288 60.223 58.200 -0.442 0.000 1.005 45 S CB -0.277 62.853 63.200 -0.116 0.000 0.867 45 S HN 0.418 nan 8.310 nan 0.000 0.449 46 T N 1.871 116.327 114.554 -0.163 0.000 2.788 46 T HA 0.009 4.359 4.350 -0.000 0.000 0.268 46 T C 1.997 176.634 174.700 -0.104 0.000 1.044 46 T CA 1.278 63.312 62.100 -0.110 0.000 1.139 46 T CB -0.569 68.249 68.868 -0.083 0.000 0.867 46 T HN 0.507 nan 8.240 nan 0.000 0.454 47 A N 0.933 123.679 122.820 -0.124 0.000 1.872 47 A HA 0.003 4.322 4.320 -0.000 0.000 0.214 47 A C 2.571 180.094 177.584 -0.102 0.000 1.187 47 A CA 1.127 53.107 52.037 -0.095 0.000 0.614 47 A CB -0.989 17.957 19.000 -0.089 0.000 0.826 47 A HN 0.330 nan 8.150 nan 0.000 0.442 48 V N -0.056 119.753 119.914 -0.176 0.000 2.392 48 V HA -0.215 3.905 4.120 -0.000 0.000 0.249 48 V C 2.471 178.514 176.094 -0.086 0.000 1.059 48 V CA 2.191 64.401 62.300 -0.149 0.000 1.051 48 V CB -0.796 30.855 31.823 -0.286 0.000 0.658 48 V HN 0.435 nan 8.190 nan 0.000 0.455 49 R N -0.112 120.332 120.500 -0.093 0.000 2.323 49 R HA 0.090 4.430 4.340 -0.000 0.000 0.198 49 R C 0.900 177.179 176.300 -0.035 0.000 0.988 49 R CA 0.062 56.132 56.100 -0.050 0.000 1.041 49 R CB -0.250 30.022 30.300 -0.048 0.000 0.926 49 R HN 0.248 nan 8.270 nan 0.000 0.476 50 K N -1.956 118.423 120.400 -0.035 0.000 3.339 50 K HA -0.171 4.149 4.320 -0.000 0.000 0.299 50 K C -0.513 176.083 176.600 -0.006 0.000 1.270 50 K CA 0.974 57.252 56.287 -0.015 0.000 0.875 50 K CB -2.446 30.048 32.500 -0.010 0.000 1.298 50 K HN 0.327 nan 8.250 nan 0.000 0.485 51 A N 0.239 123.049 122.820 -0.016 0.000 2.524 51 A HA 0.457 4.777 4.320 -0.000 0.000 0.250 51 A C 1.557 179.148 177.584 0.012 0.000 1.078 51 A CA 1.409 53.442 52.037 -0.006 0.000 0.761 51 A CB 0.012 18.998 19.000 -0.022 0.000 1.012 51 A HN 1.117 nan 8.150 nan 0.000 0.500 52 G N 1.953 110.782 108.800 0.048 0.000 2.195 52 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.224 52 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.224 52 G C 0.936 175.923 174.900 0.146 0.000 0.990 52 G CA 0.568 45.724 45.100 0.094 0.000 0.639 52 G HN 1.342 nan 8.290 nan 0.000 0.514 53 I N 1.812 122.447 120.570 0.108 0.000 2.300 53 I HA -0.007 4.163 4.170 -0.000 0.000 0.252 53 I C 2.840 179.094 176.117 0.229 0.000 1.119 53 I CA 2.792 64.184 61.300 0.153 0.000 1.384 53 I CB -0.294 37.737 38.000 0.052 0.000 1.062 53 I HN 0.600 nan 8.210 nan 0.000 0.426 54 A N -0.523 122.378 122.820 0.136 0.000 1.940 54 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 54 A C 2.267 179.912 177.584 0.101 0.000 1.176 54 A CA 1.976 54.072 52.037 0.098 0.000 0.631 54 A CB -1.169 17.841 19.000 0.017 0.000 0.814 54 A HN 0.663 nan 8.150 nan 0.000 0.446 55 H N -1.523 117.601 119.070 0.090 0.000 2.456 55 H HA -0.053 4.503 4.556 -0.000 0.000 0.296 55 H C 1.852 177.214 175.328 0.057 0.000 1.079 55 H CA 1.561 57.645 56.048 0.060 0.000 1.322 55 H CB 0.023 29.805 29.762 0.033 0.000 1.388 55 H HN 0.381 nan 8.280 nan 0.000 0.538 56 L N -0.150 121.187 121.223 0.189 0.000 2.217 56 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 56 L C 0.905 177.700 176.870 -0.125 0.000 1.107 56 L CA 1.114 55.980 54.840 0.043 0.000 0.783 56 L CB -0.118 41.981 42.059 0.066 0.000 0.919 56 L HN 0.173 nan 8.230 nan 0.000 0.442 57 Y N -0.539 119.762 120.300 0.003 0.000 2.645 57 Y HA 0.408 4.958 4.550 -0.000 0.000 0.307 57 Y C 1.593 177.474 175.900 -0.031 0.000 1.151 57 Y CA -0.138 57.955 58.100 -0.012 0.000 1.291 57 Y CB -0.229 38.223 38.460 -0.012 0.000 1.135 57 Y HN 0.132 nan 8.280 nan 0.000 0.523 58 G N 0.647 109.461 108.800 0.024 0.000 2.179 58 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.257 58 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.257 58 G C 1.251 176.126 174.900 -0.042 0.000 1.010 58 G CA 0.665 45.758 45.100 -0.012 0.000 0.736 58 G HN 0.608 nan 8.290 nan 0.000 0.513 59 I N -0.277 120.237 120.570 -0.093 0.000 2.286 59 I HA 0.069 4.239 4.170 -0.000 0.000 0.248 59 I C 2.288 178.309 176.117 -0.160 0.000 1.115 59 I CA 2.076 63.290 61.300 -0.144 0.000 1.392 59 I CB -0.000 37.863 38.000 -0.228 0.000 1.065 59 I HN 0.420 nan 8.210 nan 0.000 0.418 60 A N -0.213 122.485 122.820 -0.202 0.000 2.610 60 A HA 0.459 4.779 4.320 -0.000 0.000 0.286 60 A C 1.380 178.943 177.584 -0.035 0.000 1.306 60 A CA 0.373 52.349 52.037 -0.103 0.000 0.942 60 A CB -0.424 18.538 19.000 -0.062 0.000 1.112 60 A HN 0.678 nan 8.150 nan 0.000 0.527 61 G N -1.251 107.526 108.800 -0.038 0.000 2.212 61 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.266 61 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.266 61 G C 0.789 175.683 174.900 -0.010 0.000 0.978 61 G CA 0.451 45.540 45.100 -0.017 0.000 0.632 61 G HN 1.335 nan 8.290 nan 0.000 0.537 62 S N -1.368 114.330 115.700 -0.003 0.000 3.445 62 S HA -0.306 4.164 4.470 -0.000 0.000 0.319 62 S C 1.862 176.473 174.600 0.017 0.000 1.209 62 S CA 2.183 60.392 58.200 0.014 0.000 0.934 62 S CB -1.782 61.412 63.200 -0.010 0.000 0.999 62 S HN 1.342 nan 8.310 nan 0.000 0.582 63 T N 1.103 115.669 114.554 0.020 0.000 2.665 63 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 63 T C 0.901 175.613 174.700 0.020 0.000 1.035 63 T CA 1.441 63.550 62.100 0.016 0.000 1.151 63 T CB -0.150 68.728 68.868 0.017 0.000 0.862 63 T HN 0.448 nan 8.240 nan 0.000 0.438 64 N N 0.745 119.467 118.700 0.037 0.000 2.664 64 N HA 0.444 5.184 4.740 -0.000 0.000 0.257 64 N C -1.734 173.806 175.510 0.049 0.000 1.108 64 N CA -0.113 52.956 53.050 0.032 0.000 0.822 64 N CB 1.777 40.278 38.487 0.024 0.000 1.199 64 N HN 0.085 nan 8.380 nan 0.000 0.529 65 V N 2.378 122.315 119.914 0.038 0.000 2.763 65 V HA 0.166 4.286 4.120 -0.000 0.000 0.257 65 V C 0.183 176.286 176.094 0.015 0.000 0.906 65 V CA -0.506 61.820 62.300 0.043 0.000 0.894 65 V CB 0.587 32.464 31.823 0.091 0.000 1.052 65 V HN 0.563 nan 8.190 nan 0.000 0.491 66 T N 1.433 115.989 114.554 0.004 0.000 4.029 66 T HA 0.327 4.677 4.350 -0.000 0.000 0.226 66 T C 1.182 175.879 174.700 -0.004 0.000 0.838 66 T CA 0.443 62.541 62.100 -0.003 0.000 0.907 66 T CB 0.363 69.228 68.868 -0.005 0.000 1.296 66 T HN 0.802 nan 8.240 nan 0.000 0.711 67 G N 1.239 110.038 108.800 -0.002 0.000 2.728 67 G HA2 0.132 4.092 3.960 -0.000 0.000 0.223 67 G HA3 0.132 4.092 3.960 -0.000 0.000 0.223 67 G C 0.708 175.599 174.900 -0.014 0.000 1.379 67 G CA 0.362 45.461 45.100 -0.001 0.000 0.870 67 G HN 0.477 nan 8.290 nan 0.000 0.591 68 D N -0.056 120.322 120.400 -0.035 0.000 2.913 68 D HA -0.354 4.285 4.640 -0.000 0.000 0.555 68 D C 1.772 178.047 176.300 -0.042 0.000 0.581 68 D CA 2.438 56.399 54.000 -0.064 0.000 1.517 68 D CB -0.488 40.273 40.800 -0.065 0.000 0.270 68 D HN 0.490 nan 8.370 nan 0.000 0.245 69 Q N -0.185 119.599 119.800 -0.028 0.000 2.422 69 Q HA 0.085 4.425 4.340 -0.000 0.000 0.255 69 Q C 1.481 177.476 176.000 -0.009 0.000 0.864 69 Q CA 0.424 56.218 55.803 -0.016 0.000 0.968 69 Q CB 0.895 29.623 28.738 -0.017 0.000 1.130 69 Q HN 0.307 nan 8.270 nan 0.000 0.556 70 V N 0.535 120.443 119.914 -0.010 0.000 3.458 70 V HA 0.255 4.375 4.120 -0.000 0.000 0.318 70 V C 0.028 176.120 176.094 -0.004 0.000 1.182 70 V CA 0.410 62.707 62.300 -0.006 0.000 1.303 70 V CB -0.760 31.059 31.823 -0.007 0.000 1.073 70 V HN 0.098 nan 8.190 nan 0.000 0.418 71 K N 1.767 122.166 120.400 -0.001 0.000 2.709 71 K HA 0.234 4.554 4.320 -0.000 0.000 0.288 71 K C -1.075 175.529 176.600 0.007 0.000 1.362 71 K CA -0.164 56.124 56.287 0.002 0.000 1.002 71 K CB 1.288 33.788 32.500 0.001 0.000 1.407 71 K HN 0.578 nan 8.250 nan 0.000 0.526 72 K N 3.745 124.150 120.400 0.009 0.000 2.098 72 K HA 0.344 4.664 4.320 -0.000 0.000 0.258 72 K C 0.933 177.542 176.600 0.015 0.000 0.973 72 K CA -0.651 55.645 56.287 0.014 0.000 0.898 72 K CB 1.168 33.677 32.500 0.014 0.000 1.057 72 K HN 0.422 nan 8.250 nan 0.000 0.447 73 L N 1.931 123.165 121.223 0.018 0.000 2.056 73 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 73 L C 1.737 178.623 176.870 0.027 0.000 1.078 73 L CA 1.125 55.974 54.840 0.016 0.000 0.749 73 L CB -0.305 41.764 42.059 0.016 0.000 0.901 73 L HN 0.851 nan 8.230 nan 0.000 0.433 74 D N -0.108 120.312 120.400 0.032 0.000 2.127 74 D HA -0.193 4.447 4.640 -0.000 0.000 0.190 74 D C 2.135 178.458 176.300 0.039 0.000 1.000 74 D CA 2.172 56.195 54.000 0.039 0.000 0.839 74 D CB -0.074 40.744 40.800 0.030 0.000 0.955 74 D HN 0.280 nan 8.370 nan 0.000 0.446 75 V N -0.217 119.714 119.914 0.028 0.000 2.358 75 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 75 V C 2.547 178.658 176.094 0.029 0.000 1.047 75 V CA 1.336 63.653 62.300 0.028 0.000 1.035 75 V CB -0.981 30.853 31.823 0.018 0.000 0.658 75 V HN 0.135 nan 8.190 nan 0.000 0.452 76 L N 1.800 123.035 121.223 0.019 0.000 2.012 76 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 76 L C 2.558 179.436 176.870 0.014 0.000 1.073 76 L CA 2.549 57.395 54.840 0.010 0.000 0.748 76 L CB -1.121 40.937 42.059 -0.001 0.000 0.891 76 L HN 0.401 nan 8.230 nan 0.000 0.431 77 S N -0.114 115.602 115.700 0.027 0.000 2.382 77 S HA -0.196 4.274 4.470 -0.000 0.000 0.228 77 S C 1.812 176.451 174.600 0.065 0.000 1.027 77 S CA 1.426 59.651 58.200 0.041 0.000 0.991 77 S CB -0.671 62.572 63.200 0.072 0.000 0.823 77 S HN 0.632 nan 8.310 nan 0.000 0.469 78 N N 1.619 120.376 118.700 0.095 0.000 2.084 78 N HA -0.121 4.618 4.740 -0.000 0.000 0.190 78 N C 1.240 176.809 175.510 0.098 0.000 1.030 78 N CA 1.538 54.683 53.050 0.159 0.000 0.849 78 N CB -0.373 38.191 38.487 0.127 0.000 1.012 78 N HN 0.156 nan 8.380 nan 0.000 0.423 79 D N 0.247 120.678 120.400 0.051 0.000 2.092 79 D HA -0.148 4.492 4.640 -0.000 0.000 0.193 79 D C 2.101 178.397 176.300 -0.006 0.000 0.994 79 D CA 0.759 54.773 54.000 0.023 0.000 0.828 79 D CB -0.463 40.344 40.800 0.012 0.000 0.963 79 D HN 0.283 nan 8.370 nan 0.000 0.450 80 L N 0.366 121.578 121.223 -0.018 0.000 1.990 80 L HA -0.206 4.133 4.340 -0.000 0.000 0.213 80 L C 2.623 179.439 176.870 -0.090 0.000 1.072 80 L CA 0.896 55.709 54.840 -0.045 0.000 0.755 80 L CB -0.389 41.645 42.059 -0.041 0.000 0.889 80 L HN -0.034 nan 8.230 nan 0.000 0.432 81 V N 0.043 119.875 119.914 -0.136 0.000 2.255 81 V HA -0.333 3.787 4.120 -0.000 0.000 0.247 81 V C 2.292 178.210 176.094 -0.293 0.000 1.051 81 V CA 2.022 64.132 62.300 -0.316 0.000 1.018 81 V CB -0.382 31.072 31.823 -0.616 0.000 0.641 81 V HN 0.323 nan 8.190 nan 0.000 0.445 82 I N 0.262 120.750 120.570 -0.137 0.000 2.163 82 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 82 I C 2.489 178.575 176.117 -0.052 0.000 1.085 82 I CA 1.734 63.018 61.300 -0.027 0.000 1.347 82 I CB -0.551 37.499 38.000 0.083 0.000 1.044 82 I HN 0.410 nan 8.210 nan 0.000 0.408 83 N N 0.500 119.171 118.700 -0.048 0.000 2.106 83 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 83 N C 1.919 177.394 175.510 -0.058 0.000 1.029 83 N CA 1.293 54.315 53.050 -0.045 0.000 0.848 83 N CB -0.214 38.254 38.487 -0.032 0.000 1.007 83 N HN 0.168 nan 8.380 nan 0.000 0.423 84 V N 2.061 121.929 119.914 -0.076 0.000 2.490 84 V HA -0.142 3.978 4.120 -0.000 0.000 0.250 84 V C 2.378 178.422 176.094 -0.083 0.000 1.061 84 V CA 1.077 63.332 62.300 -0.075 0.000 1.064 84 V CB -0.368 31.399 31.823 -0.092 0.000 0.670 84 V HN 0.245 nan 8.190 nan 0.000 0.461 85 L N -0.775 120.379 121.223 -0.115 0.000 2.095 85 L HA -0.084 4.256 4.340 -0.000 0.000 0.204 85 L C 2.566 179.394 176.870 -0.070 0.000 1.080 85 L CA 1.365 56.142 54.840 -0.106 0.000 0.759 85 L CB -0.586 41.386 42.059 -0.143 0.000 0.914 85 L HN 0.241 nan 8.230 nan 0.000 0.439 86 K N 0.177 120.530 120.400 -0.078 0.000 2.147 86 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 86 K C 2.138 178.644 176.600 -0.156 0.000 1.049 86 K CA 1.645 57.861 56.287 -0.118 0.000 0.936 86 K CB -0.193 32.239 32.500 -0.113 0.000 0.722 86 K HN 0.292 nan 8.250 nan 0.000 0.446 87 S N 0.720 116.380 115.700 -0.068 0.000 2.595 87 S HA -0.055 4.414 4.470 -0.000 0.000 0.235 87 S C 1.643 176.334 174.600 0.151 0.000 0.974 87 S CA 1.123 59.341 58.200 0.029 0.000 0.942 87 S CB -0.222 63.002 63.200 0.039 0.000 0.766 87 S HN 0.262 nan 8.310 nan 0.000 0.536 88 S N -0.276 115.477 115.700 0.089 0.000 2.548 88 S HA 0.269 4.739 4.470 -0.000 0.000 0.215 88 S C 0.441 175.212 174.600 0.286 0.000 0.976 88 S CA -0.383 57.904 58.200 0.146 0.000 0.908 88 S CB -1.085 62.141 63.200 0.042 0.000 0.781 88 S HN 0.440 nan 8.310 nan 0.000 0.519 89 F N 0.883 120.835 119.950 0.003 0.000 3.067 89 F HA -0.258 4.269 4.527 -0.000 0.000 0.279 89 F C 1.143 176.962 175.800 0.032 0.000 0.945 89 F CA 0.428 58.436 58.000 0.014 0.000 0.948 89 F CB -1.583 37.422 39.000 0.008 0.000 0.898 89 F HN 0.470 nan 8.300 nan 0.000 0.746 90 A N -1.433 121.475 122.820 0.147 0.000 2.653 90 A HA 0.446 4.766 4.320 -0.000 0.000 0.248 90 A C 0.771 178.462 177.584 0.178 0.000 1.211 90 A CA 0.617 52.756 52.037 0.169 0.000 0.991 90 A CB 0.348 19.442 19.000 0.157 0.000 1.252 90 A HN 0.433 nan 8.150 nan 0.000 0.593 91 T N -3.035 111.577 114.554 0.096 0.000 2.887 91 T HA 0.452 4.802 4.350 -0.000 0.000 0.288 91 T C 0.636 175.364 174.700 0.046 0.000 1.021 91 T CA -0.039 62.119 62.100 0.097 0.000 1.000 91 T CB 1.328 70.240 68.868 0.073 0.000 1.034 91 T HN 0.749 nan 8.240 nan 0.000 0.467 92 C N 1.071 120.401 119.300 0.050 0.000 3.364 92 C HA 0.693 5.153 4.460 -0.000 0.000 0.340 92 C C 0.059 175.066 174.990 0.029 0.000 1.336 92 C CA -0.436 58.594 59.018 0.020 0.000 1.778 92 C CB -0.811 26.933 27.740 0.006 0.000 2.398 92 C HN 0.668 nan 8.230 nan 0.000 0.667 93 V N 1.945 121.893 119.914 0.058 0.000 2.777 93 V HA 0.482 4.602 4.120 -0.000 0.000 0.306 93 V C -1.095 175.062 176.094 0.106 0.000 1.112 93 V CA -0.213 62.126 62.300 0.065 0.000 0.917 93 V CB 1.980 33.835 31.823 0.054 0.000 1.018 93 V HN 0.376 nan 8.190 nan 0.000 0.426 94 L N 5.018 126.305 121.223 0.107 0.000 2.356 94 L HA 0.704 5.044 4.340 -0.000 0.000 0.277 94 L C -0.906 176.008 176.870 0.073 0.000 0.996 94 L CA -0.894 54.047 54.840 0.168 0.000 0.822 94 L CB 2.180 44.390 42.059 0.253 0.000 1.256 94 L HN 0.341 nan 8.230 nan 0.000 0.413 95 V N 1.834 121.759 119.914 0.018 0.000 2.350 95 V HA 0.382 4.502 4.120 -0.000 0.000 0.285 95 V C 0.163 175.966 176.094 -0.484 0.000 1.014 95 V CA -0.323 61.913 62.300 -0.106 0.000 0.831 95 V CB 1.729 33.571 31.823 0.031 0.000 1.000 95 V HN 0.815 nan 8.190 nan 0.000 0.433 96 T N 2.279 116.459 114.554 -0.624 0.000 2.888 96 T HA 0.270 4.620 4.350 -0.000 0.000 0.284 96 T C 0.909 175.187 174.700 -0.703 0.000 1.017 96 T CA -0.400 61.048 62.100 -1.088 0.000 1.022 96 T CB 1.754 70.017 68.868 -1.007 0.000 1.013 96 T HN 0.744 nan 8.240 nan 0.000 0.465 97 E N 1.767 121.382 120.200 -0.975 0.000 2.153 97 E HA -0.118 4.231 4.350 -0.000 0.000 0.194 97 E C 1.189 177.611 176.600 -0.298 0.000 0.988 97 E CA 1.301 57.289 56.400 -0.687 0.000 0.811 97 E CB 0.189 29.563 29.700 -0.542 0.000 0.746 97 E HN 0.663 nan 8.360 nan 0.000 0.466 98 E N 0.655 120.708 120.200 -0.245 0.000 2.481 98 E HA 0.010 4.360 4.350 -0.000 0.000 0.195 98 E C -0.367 176.182 176.600 -0.085 0.000 1.047 98 E CA 0.303 56.628 56.400 -0.126 0.000 0.867 98 E CB 0.025 29.688 29.700 -0.062 0.000 0.858 98 E HN 0.220 nan 8.360 nan 0.000 0.513 99 D N 0.107 120.464 120.400 -0.073 0.000 2.391 99 D HA 0.098 4.737 4.640 -0.000 0.000 0.245 99 D C 0.821 177.207 176.300 0.143 0.000 1.069 99 D CA -0.299 53.706 54.000 0.008 0.000 0.831 99 D CB 1.896 42.697 40.800 0.002 0.000 1.204 99 D HN -0.254 nan 8.370 nan 0.000 0.503 100 K N 1.992 122.463 120.400 0.118 0.000 2.097 100 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 100 K C -0.167 176.592 176.600 0.265 0.000 1.049 100 K CA 0.953 57.371 56.287 0.217 0.000 0.933 100 K CB 0.131 32.680 32.500 0.081 0.000 0.717 100 K HN 0.457 nan 8.250 nan 0.000 0.442 101 N N -0.640 118.133 118.700 0.122 0.000 2.443 101 N HA 0.299 5.038 4.740 -0.000 0.000 0.293 101 N C -1.315 174.207 175.510 0.020 0.000 1.159 101 N CA -0.766 52.315 53.050 0.053 0.000 0.904 101 N CB 1.624 40.131 38.487 0.033 0.000 1.214 101 N HN 0.087 nan 8.380 nan 0.000 0.513 102 A N 1.231 124.044 122.820 -0.011 0.000 2.440 102 A HA 0.283 4.603 4.320 -0.000 0.000 0.251 102 A C -0.286 177.302 177.584 0.007 0.000 1.089 102 A CA -0.113 51.916 52.037 -0.014 0.000 0.779 102 A CB -0.293 18.697 19.000 -0.017 0.000 1.022 102 A HN 0.503 nan 8.150 nan 0.000 0.492 103 I N 2.642 123.224 120.570 0.019 0.000 2.371 103 I HA 0.216 4.386 4.170 -0.000 0.000 0.290 103 I C 0.050 176.183 176.117 0.026 0.000 1.028 103 I CA 0.328 61.645 61.300 0.028 0.000 1.345 103 I CB 0.957 38.987 38.000 0.050 0.000 1.407 103 I HN 0.425 nan 8.210 nan 0.000 0.501 104 I N 6.925 127.503 120.570 0.013 0.000 2.307 104 I HA 0.197 4.367 4.170 -0.000 0.000 0.287 104 I C -0.186 175.929 176.117 -0.004 0.000 1.054 104 I CA -0.833 60.471 61.300 0.007 0.000 1.218 104 I CB 0.819 38.820 38.000 0.002 0.000 1.398 104 I HN 0.188 nan 8.210 nan 0.000 0.475 105 V N 6.382 126.292 119.914 -0.007 0.000 2.584 105 V HA -0.121 3.999 4.120 -0.000 0.000 0.303 105 V C 0.681 176.747 176.094 -0.047 0.000 1.035 105 V CA 0.119 62.399 62.300 -0.034 0.000 1.172 105 V CB -0.183 31.616 31.823 -0.040 0.000 0.896 105 V HN 0.692 nan 8.190 nan 0.000 0.486 106 E N 8.807 128.968 120.200 -0.064 0.000 2.534 106 E HA -0.060 4.290 4.350 -0.000 0.000 0.264 106 E C -1.172 175.392 176.600 -0.060 0.000 0.981 106 E CA -0.396 55.969 56.400 -0.060 0.000 0.948 106 E CB 0.057 29.713 29.700 -0.074 0.000 0.934 106 E HN 0.484 nan 8.360 nan 0.000 0.459 107 P HA -0.251 nan 4.420 nan 0.000 0.217 107 P C 0.293 177.588 177.300 -0.009 0.000 1.151 107 P CA 1.587 64.677 63.100 -0.016 0.000 0.849 107 P CB 0.265 31.963 31.700 -0.004 0.000 0.787 108 E N 0.474 120.665 120.200 -0.015 0.000 2.153 108 E HA -0.142 4.207 4.350 -0.000 0.000 0.194 108 E C 1.521 178.113 176.600 -0.013 0.000 0.988 108 E CA 1.109 57.523 56.400 0.024 0.000 0.811 108 E CB -0.373 29.343 29.700 0.027 0.000 0.746 108 E HN 0.435 nan 8.360 nan 0.000 0.466 109 K N 0.494 120.747 120.400 -0.245 0.000 2.414 109 K HA 0.216 4.536 4.320 -0.000 0.000 0.204 109 K C -0.069 176.386 176.600 -0.241 0.000 1.026 109 K CA -0.250 55.676 56.287 -0.601 0.000 1.108 109 K CB 0.730 32.650 32.500 -0.966 0.000 0.855 109 K HN -0.052 nan 8.250 nan 0.000 0.517 110 R N 1.021 121.474 120.500 -0.078 0.000 2.590 110 R HA 0.174 4.514 4.340 -0.000 0.000 0.274 110 R C 0.566 176.885 176.300 0.032 0.000 1.061 110 R CA 0.109 56.195 56.100 -0.023 0.000 1.081 110 R CB 0.800 31.094 30.300 -0.010 0.000 0.984 110 R HN 0.188 nan 8.270 nan 0.000 0.448 111 G N 0.467 109.288 108.800 0.035 0.000 3.222 111 G HA2 0.249 4.209 3.960 -0.000 0.000 0.263 111 G HA3 0.249 4.209 3.960 -0.000 0.000 0.263 111 G C -0.422 174.477 174.900 -0.001 0.000 1.312 111 G CA -0.652 44.483 45.100 0.059 0.000 0.934 111 G HN 0.603 nan 8.290 nan 0.000 0.577 112 K N -1.266 119.089 120.400 -0.075 0.000 2.358 112 K HA 0.336 4.655 4.320 -0.000 0.000 0.200 112 K C -0.885 175.490 176.600 -0.375 0.000 1.030 112 K CA -0.221 55.918 56.287 -0.248 0.000 1.097 112 K CB 0.200 32.481 32.500 -0.365 0.000 0.862 112 K HN 0.315 nan 8.250 nan 0.000 0.534 113 Y N 0.844 121.166 120.300 0.037 0.000 2.387 113 Y HA 0.384 4.934 4.550 -0.000 0.000 0.330 113 Y C -0.008 175.930 175.900 0.064 0.000 1.133 113 Y CA -1.201 56.929 58.100 0.049 0.000 1.152 113 Y CB 1.771 40.250 38.460 0.032 0.000 1.215 113 Y HN -0.284 nan 8.280 nan 0.000 0.466 114 V N 3.576 123.649 119.914 0.265 0.000 2.435 114 V HA 0.524 4.643 4.120 -0.000 0.000 0.290 114 V C -0.677 175.554 176.094 0.228 0.000 1.030 114 V CA -0.892 61.542 62.300 0.223 0.000 0.881 114 V CB 1.432 33.410 31.823 0.258 0.000 0.983 114 V HN 0.500 nan 8.190 nan 0.000 0.445 115 V N 3.378 123.418 119.914 0.209 0.000 2.483 115 V HA 0.368 4.488 4.120 -0.000 0.000 0.297 115 V C -0.364 175.908 176.094 0.296 0.000 1.027 115 V CA -0.433 62.000 62.300 0.222 0.000 0.855 115 V CB 1.705 33.646 31.823 0.198 0.000 0.995 115 V HN 0.987 nan 8.190 nan 0.000 0.424 116 C N 6.739 126.194 119.300 0.258 0.000 2.264 116 C HA 0.842 5.302 4.460 -0.000 0.000 0.324 116 C C -0.149 175.037 174.990 0.326 0.000 1.267 116 C CA -0.827 58.341 59.018 0.250 0.000 1.618 116 C CB -0.781 27.113 27.740 0.257 0.000 2.278 116 C HN 0.821 nan 8.230 nan 0.000 0.499 117 F N 0.471 120.485 119.950 0.107 0.000 2.643 117 F HA 0.743 5.270 4.527 -0.000 0.000 0.314 117 F C -0.916 174.816 175.800 -0.113 0.000 1.096 117 F CA -1.142 56.907 58.000 0.081 0.000 0.953 117 F CB 1.137 40.193 39.000 0.092 0.000 1.345 117 F HN 0.264 nan 8.300 nan 0.000 0.468 118 D N 3.039 123.533 120.400 0.157 0.000 2.462 118 D HA 0.350 4.990 4.640 -0.000 0.000 0.245 118 D C -1.836 174.607 176.300 0.238 0.000 1.122 118 D CA -2.500 51.508 54.000 0.014 0.000 0.864 118 D CB 2.151 43.007 40.800 0.094 0.000 1.098 118 D HN 0.293 nan 8.370 nan 0.000 0.541 119 P HA -0.123 nan 4.420 nan 0.000 0.214 119 P C 0.405 177.831 177.300 0.211 0.000 1.163 119 P CA 0.559 63.836 63.100 0.295 0.000 0.889 119 P CB 0.850 32.715 31.700 0.276 0.000 0.790 120 L N 0.436 121.752 121.223 0.155 0.000 2.490 120 L HA 0.369 4.709 4.340 -0.000 0.000 0.256 120 L C -0.753 176.181 176.870 0.107 0.000 1.089 120 L CA -0.828 54.107 54.840 0.158 0.000 0.916 120 L CB 0.533 42.671 42.059 0.132 0.000 1.188 120 L HN -0.171 nan 8.230 nan 0.000 0.476 121 D N 3.142 123.598 120.400 0.093 0.000 2.351 121 D HA 0.375 5.015 4.640 -0.000 0.000 0.251 121 D C 1.019 177.342 176.300 0.038 0.000 1.137 121 D CA 1.077 55.108 54.000 0.052 0.000 0.879 121 D CB 1.380 42.198 40.800 0.029 0.000 1.181 121 D HN 0.845 nan 8.370 nan 0.000 0.448 122 G N 2.907 111.729 108.800 0.036 0.000 2.143 122 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.249 122 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.249 122 G C 1.089 176.018 174.900 0.048 0.000 0.981 122 G CA 0.873 45.993 45.100 0.034 0.000 0.665 122 G HN 0.656 nan 8.290 nan 0.000 0.528 123 S N 0.496 116.229 115.700 0.056 0.000 2.399 123 S HA -0.117 4.352 4.470 -0.000 0.000 0.231 123 S C 2.555 177.186 174.600 0.051 0.000 1.022 123 S CA 1.906 60.142 58.200 0.059 0.000 0.983 123 S CB -0.664 62.572 63.200 0.060 0.000 0.803 123 S HN 1.543 nan 8.310 nan 0.000 0.480 124 S N 3.246 118.975 115.700 0.049 0.000 2.423 124 S HA -0.124 4.346 4.470 -0.000 0.000 0.238 124 S C 1.271 175.901 174.600 0.050 0.000 1.028 124 S CA 1.292 59.521 58.200 0.049 0.000 1.000 124 S CB -0.611 62.622 63.200 0.054 0.000 0.797 124 S HN 0.661 nan 8.310 nan 0.000 0.487 125 N N 1.147 119.877 118.700 0.051 0.000 2.203 125 N HA 0.203 4.943 4.740 -0.000 0.000 0.207 125 N C 0.770 176.306 175.510 0.044 0.000 1.130 125 N CA 0.221 53.300 53.050 0.048 0.000 0.861 125 N CB 0.097 38.614 38.487 0.050 0.000 1.005 125 N HN 0.576 nan 8.380 nan 0.000 0.507 126 I N -1.456 119.141 120.570 0.045 0.000 3.444 126 I HA 0.029 4.199 4.170 -0.000 0.000 0.287 126 I C 1.054 177.194 176.117 0.038 0.000 1.302 126 I CA 0.537 61.862 61.300 0.043 0.000 1.368 126 I CB -0.379 37.650 38.000 0.048 0.000 1.048 126 I HN -0.238 nan 8.210 nan 0.000 0.487 127 D N 1.451 121.874 120.400 0.039 0.000 2.218 127 D HA -0.114 4.526 4.640 -0.000 0.000 0.204 127 D C 1.524 177.844 176.300 0.033 0.000 0.976 127 D CA 1.567 55.590 54.000 0.037 0.000 0.853 127 D CB -0.088 40.734 40.800 0.038 0.000 0.939 127 D HN 0.701 nan 8.370 nan 0.000 0.481 128 C N -0.160 119.159 119.300 0.033 0.000 2.548 128 C HA 0.483 4.943 4.460 -0.000 0.000 0.297 128 C C 1.096 176.103 174.990 0.028 0.000 1.422 128 C CA -0.824 58.212 59.018 0.029 0.000 1.785 128 C CB -1.375 26.384 27.740 0.030 0.000 2.593 128 C HN 0.285 nan 8.230 nan 0.000 0.545 129 L N -0.633 120.608 121.223 0.029 0.000 3.742 129 L HA -0.163 4.177 4.340 -0.000 0.000 0.431 129 L C 0.574 177.463 176.870 0.032 0.000 1.220 129 L CA 0.236 55.093 54.840 0.029 0.000 0.863 129 L CB -2.006 40.066 42.059 0.022 0.000 1.751 129 L HN 0.559 nan 8.230 nan 0.000 0.922 130 V N 0.483 120.417 119.914 0.034 0.000 2.775 130 V HA 0.214 4.334 4.120 -0.000 0.000 0.299 130 V C 1.297 177.411 176.094 0.033 0.000 1.062 130 V CA 0.257 62.574 62.300 0.028 0.000 1.063 130 V CB 1.879 33.717 31.823 0.025 0.000 0.994 130 V HN 0.413 nan 8.190 nan 0.000 0.483 131 S N 6.747 122.459 115.700 0.021 0.000 2.546 131 S HA 0.303 4.772 4.470 -0.000 0.000 0.290 131 S C -0.053 174.557 174.600 0.017 0.000 1.290 131 S CA 0.136 58.348 58.200 0.021 0.000 1.069 131 S CB -0.194 62.999 63.200 -0.012 0.000 0.846 131 S HN 0.641 nan 8.310 nan 0.000 0.495 132 I N -0.611 119.995 120.570 0.058 0.000 3.294 132 I HA 1.060 5.229 4.170 -0.000 0.000 0.311 132 I C 0.317 176.423 176.117 -0.018 0.000 1.111 132 I CA -1.254 60.083 61.300 0.061 0.000 0.976 132 I CB 1.945 40.032 38.000 0.144 0.000 1.260 132 I HN 0.665 nan 8.210 nan 0.000 0.474 133 G N 0.130 108.900 108.800 -0.050 0.000 2.554 133 G HA2 0.583 4.543 3.960 -0.000 0.000 0.306 133 G HA3 0.583 4.543 3.960 -0.000 0.000 0.306 133 G C -1.749 173.103 174.900 -0.080 0.000 1.320 133 G CA -0.478 44.439 45.100 -0.306 0.000 0.800 133 G HN 0.669 nan 8.290 nan 0.000 0.481 134 T N 0.789 115.293 114.554 -0.084 0.000 2.879 134 T HA 0.603 4.953 4.350 -0.000 0.000 0.290 134 T C -0.376 174.413 174.700 0.148 0.000 0.993 134 T CA -0.163 62.011 62.100 0.123 0.000 0.975 134 T CB 1.083 70.082 68.868 0.219 0.000 0.981 134 T HN 0.494 nan 8.240 nan 0.000 0.439 135 I N 4.134 124.798 120.570 0.158 0.000 2.441 135 I HA 0.733 4.903 4.170 -0.000 0.000 0.295 135 I C -0.765 175.462 176.117 0.184 0.000 0.994 135 I CA -1.161 60.180 61.300 0.068 0.000 1.144 135 I CB 1.356 39.387 38.000 0.051 0.000 1.314 135 I HN 0.613 nan 8.210 nan 0.000 0.445 136 F N 2.317 122.335 119.950 0.114 0.000 2.613 136 F HA 0.953 5.479 4.527 -0.000 0.000 0.310 136 F C -0.337 175.474 175.800 0.019 0.000 1.085 136 F CA -1.042 57.020 58.000 0.104 0.000 0.945 136 F CB 1.609 40.638 39.000 0.048 0.000 1.298 136 F HN 0.466 nan 8.300 nan 0.000 0.455 137 G N 1.650 110.570 108.800 0.199 0.000 2.701 137 G HA2 0.691 4.651 3.960 -0.000 0.000 0.300 137 G HA3 0.691 4.651 3.960 -0.000 0.000 0.300 137 G C -1.989 172.859 174.900 -0.087 0.000 1.410 137 G CA -0.951 44.114 45.100 -0.058 0.000 1.014 137 G HN 0.778 nan 8.290 nan 0.000 0.509 138 I N 1.342 121.788 120.570 -0.206 0.000 2.436 138 I HA 0.411 4.581 4.170 -0.000 0.000 0.289 138 I C -1.124 174.881 176.117 -0.186 0.000 1.010 138 I CA -0.804 60.419 61.300 -0.130 0.000 1.098 138 I CB 1.867 39.826 38.000 -0.070 0.000 1.266 138 I HN 0.335 nan 8.210 nan 0.000 0.434 139 Y N 4.158 124.536 120.300 0.129 0.000 2.549 139 Y HA 0.567 5.117 4.550 -0.000 0.000 0.339 139 Y C 0.205 176.224 175.900 0.199 0.000 1.053 139 Y CA -0.945 57.224 58.100 0.115 0.000 1.105 139 Y CB 1.512 40.010 38.460 0.062 0.000 1.258 139 Y HN 0.440 nan 8.280 nan 0.000 0.478 140 R N 2.049 122.731 120.500 0.304 0.000 2.404 140 R HA 0.288 4.628 4.340 -0.000 0.000 0.291 140 R C -0.497 175.801 176.300 -0.004 0.000 1.025 140 R CA -0.788 55.336 56.100 0.041 0.000 0.991 140 R CB 0.813 31.122 30.300 0.015 0.000 1.053 140 R HN 0.690 nan 8.270 nan 0.000 0.479 141 K N 3.025 123.363 120.400 -0.104 0.000 2.297 141 K HA 0.048 4.368 4.320 -0.000 0.000 0.286 141 K C -0.240 176.318 176.600 -0.069 0.000 1.053 141 K CA 0.100 56.350 56.287 -0.062 0.000 0.940 141 K CB 0.686 33.145 32.500 -0.068 0.000 1.019 141 K HN 0.678 nan 8.250 nan 0.000 0.475 142 N N 0.898 119.567 118.700 -0.051 0.000 2.428 142 N HA -0.024 4.715 4.740 -0.000 0.000 0.181 142 N C -0.269 175.217 175.510 -0.040 0.000 1.028 142 N CA -0.115 52.908 53.050 -0.045 0.000 0.877 142 N CB 0.308 38.771 38.487 -0.040 0.000 1.064 142 N HN 0.348 nan 8.380 nan 0.000 0.434 143 S N 0.222 115.898 115.700 -0.040 0.000 2.566 143 S HA 0.023 4.493 4.470 -0.000 0.000 0.280 143 S C 0.826 175.407 174.600 -0.031 0.000 1.343 143 S CA 0.112 58.292 58.200 -0.033 0.000 1.036 143 S CB 0.950 64.131 63.200 -0.033 0.000 0.866 143 S HN 0.258 nan 8.310 nan 0.000 0.526 144 T N 0.842 115.381 114.554 -0.025 0.000 3.105 144 T HA 0.112 4.462 4.350 -0.000 0.000 0.253 144 T C 0.232 174.921 174.700 -0.019 0.000 1.047 144 T CA -0.190 61.896 62.100 -0.022 0.000 0.944 144 T CB -0.221 68.636 68.868 -0.019 0.000 1.016 144 T HN 0.644 nan 8.240 nan 0.000 0.544 145 D N 1.566 121.954 120.400 -0.020 0.000 2.344 145 D HA 0.079 4.719 4.640 -0.000 0.000 0.244 145 D C 0.198 176.488 176.300 -0.016 0.000 1.134 145 D CA -0.389 53.601 54.000 -0.017 0.000 0.930 145 D CB 0.727 41.517 40.800 -0.018 0.000 1.175 145 D HN -0.058 nan 8.370 nan 0.000 0.437 146 E N 2.310 122.502 120.200 -0.013 0.000 2.452 146 E HA 0.050 4.400 4.350 -0.000 0.000 0.261 146 E C -1.886 174.706 176.600 -0.012 0.000 0.987 146 E CA -1.082 55.311 56.400 -0.011 0.000 0.926 146 E CB 0.223 29.918 29.700 -0.009 0.000 0.934 146 E HN 0.411 nan 8.360 nan 0.000 0.452 147 P HA -0.091 nan 4.420 nan 0.000 0.264 147 P C -0.564 176.731 177.300 -0.008 0.000 1.179 147 P CA 0.389 63.483 63.100 -0.009 0.000 0.763 147 P CB 0.590 32.286 31.700 -0.005 0.000 0.806 148 S N -0.386 115.309 115.700 -0.009 0.000 2.615 148 S HA 0.170 4.640 4.470 -0.000 0.000 0.269 148 S C 0.951 175.544 174.600 -0.011 0.000 1.161 148 S CA -0.793 57.401 58.200 -0.010 0.000 0.817 148 S CB 1.394 64.585 63.200 -0.014 0.000 1.131 148 S HN 0.481 nan 8.310 nan 0.000 0.467 149 E N 0.860 121.051 120.200 -0.014 0.000 2.187 149 E HA -0.275 4.075 4.350 -0.000 0.000 0.199 149 E C 1.265 177.848 176.600 -0.029 0.000 1.004 149 E CA 1.695 58.082 56.400 -0.022 0.000 0.813 149 E CB -0.184 29.497 29.700 -0.031 0.000 0.736 149 E HN 0.536 nan 8.360 nan 0.000 0.468 150 K N 1.030 121.411 120.400 -0.031 0.000 2.089 150 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 150 K C 1.653 178.221 176.600 -0.054 0.000 1.048 150 K CA 1.796 58.058 56.287 -0.041 0.000 0.926 150 K CB -0.215 32.263 32.500 -0.036 0.000 0.714 150 K HN 0.269 nan 8.250 nan 0.000 0.448 151 D N -0.453 119.922 120.400 -0.041 0.000 2.309 151 D HA -0.122 4.518 4.640 -0.000 0.000 0.212 151 D C 1.440 177.705 176.300 -0.058 0.000 0.968 151 D CA 1.160 55.131 54.000 -0.048 0.000 0.882 151 D CB 0.115 40.903 40.800 -0.019 0.000 0.918 151 D HN 0.283 nan 8.370 nan 0.000 0.503 152 A N 0.477 123.281 122.820 -0.027 0.000 2.021 152 A HA 0.036 4.356 4.320 -0.000 0.000 0.216 152 A C 1.517 179.052 177.584 -0.082 0.000 1.163 152 A CA 0.035 52.082 52.037 0.018 0.000 0.676 152 A CB -0.179 18.853 19.000 0.052 0.000 0.818 152 A HN 0.148 nan 8.150 nan 0.000 0.453 153 L N 1.599 122.756 121.223 -0.111 0.000 2.391 153 L HA 0.153 4.493 4.340 -0.000 0.000 0.249 153 L C -0.411 176.333 176.870 -0.209 0.000 1.308 153 L CA 0.026 54.790 54.840 -0.128 0.000 1.209 153 L CB -0.605 41.402 42.059 -0.087 0.000 1.401 153 L HN 0.455 nan 8.230 nan 0.000 0.416 154 Q N 2.599 122.175 119.800 -0.373 0.000 2.397 154 Q HA 0.495 4.835 4.340 -0.000 0.000 0.275 154 Q C -2.410 173.406 176.000 -0.307 0.000 1.090 154 Q CA -2.084 53.453 55.803 -0.443 0.000 0.809 154 Q CB 2.735 30.988 28.738 -0.809 0.000 1.362 154 Q HN 0.139 nan 8.270 nan 0.000 0.431 155 P HA -0.066 nan 4.420 nan 0.000 0.271 155 P C 0.297 177.680 177.300 0.140 0.000 1.233 155 P CA 0.158 63.260 63.100 0.003 0.000 0.789 155 P CB 0.612 32.319 31.700 0.012 0.000 0.951 156 G N 1.201 110.116 108.800 0.192 0.000 2.509 156 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 156 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 156 G C 1.622 176.682 174.900 0.266 0.000 1.124 156 G CA 0.238 45.496 45.100 0.263 0.000 0.776 156 G HN 0.396 nan 8.290 nan 0.000 0.547 157 R N 0.874 121.497 120.500 0.205 0.000 2.193 157 R HA -0.001 4.339 4.340 -0.000 0.000 0.229 157 R C 1.381 177.809 176.300 0.214 0.000 1.110 157 R CA 0.894 57.111 56.100 0.195 0.000 0.988 157 R CB -0.323 30.047 30.300 0.116 0.000 0.871 157 R HN 0.222 nan 8.270 nan 0.000 0.458 158 N N -0.336 118.503 118.700 0.233 0.000 2.322 158 N HA 0.073 4.812 4.740 -0.000 0.000 0.194 158 N C -0.506 175.208 175.510 0.340 0.000 1.126 158 N CA 0.099 53.293 53.050 0.241 0.000 0.845 158 N CB 0.144 38.704 38.487 0.122 0.000 0.976 158 N HN 0.180 nan 8.380 nan 0.000 0.475 159 L N 0.329 121.655 121.223 0.172 0.000 2.416 159 L HA 0.061 4.401 4.340 -0.000 0.000 0.272 159 L C 1.588 178.326 176.870 -0.220 0.000 1.161 159 L CA -0.109 54.583 54.840 -0.246 0.000 0.845 159 L CB 1.286 42.886 42.059 -0.765 0.000 1.119 159 L HN -0.054 nan 8.230 nan 0.000 0.464 160 V N 3.132 122.960 119.914 -0.144 0.000 2.949 160 V HA 0.369 4.489 4.120 -0.000 0.000 0.245 160 V C 0.616 176.652 176.094 -0.095 0.000 1.086 160 V CA 1.083 63.365 62.300 -0.031 0.000 1.097 160 V CB 0.713 32.593 31.823 0.095 0.000 0.762 160 V HN 0.781 nan 8.190 nan 0.000 0.470 161 A N -0.416 122.283 122.820 -0.202 0.000 2.520 161 A HA 0.936 5.256 4.320 -0.000 0.000 0.298 161 A C -0.707 176.766 177.584 -0.185 0.000 1.051 161 A CA 0.027 51.996 52.037 -0.112 0.000 0.690 161 A CB 1.716 20.695 19.000 -0.035 0.000 1.281 161 A HN 1.379 nan 8.150 nan 0.000 0.402 162 A N 0.373 123.129 122.820 -0.107 0.000 2.594 162 A HA 1.016 5.336 4.320 -0.000 0.000 0.295 162 A C -0.139 177.292 177.584 -0.256 0.000 1.071 162 A CA 0.020 51.947 52.037 -0.184 0.000 0.685 162 A CB 1.440 20.297 19.000 -0.238 0.000 1.285 162 A HN 2.685 nan 8.150 nan 0.000 0.405 163 G N -0.744 107.559 108.800 -0.830 0.000 2.342 163 G HA2 0.690 4.650 3.960 -0.000 0.000 0.297 163 G HA3 0.690 4.650 3.960 -0.000 0.000 0.297 163 G C -1.546 172.634 174.900 -1.200 0.000 1.313 163 G CA 0.274 44.818 45.100 -0.927 0.000 0.830 163 G HN 2.175 nan 8.290 nan 0.000 0.506 164 Y N -2.401 117.541 120.300 -0.596 0.000 2.638 164 Y HA 0.880 5.430 4.550 -0.000 0.000 0.335 164 Y C -0.367 175.453 175.900 -0.133 0.000 1.155 164 Y CA -1.540 56.358 58.100 -0.336 0.000 1.046 164 Y CB 1.357 39.667 38.460 -0.249 0.000 1.303 164 Y HN 1.380 nan 8.280 nan 0.000 0.460 165 A N 2.229 125.107 122.820 0.098 0.000 2.343 165 A HA 0.697 5.017 4.320 -0.000 0.000 0.316 165 A C -2.095 175.314 177.584 -0.292 0.000 1.104 165 A CA -0.676 51.314 52.037 -0.080 0.000 0.768 165 A CB 1.298 20.245 19.000 -0.089 0.000 1.213 165 A HN 0.847 nan 8.150 nan 0.000 0.456 166 L N 3.172 124.262 121.223 -0.222 0.000 2.276 166 L HA 0.561 4.901 4.340 -0.000 0.000 0.286 166 L C -1.416 175.306 176.870 -0.246 0.000 1.024 166 L CA -0.457 54.208 54.840 -0.292 0.000 0.826 166 L CB 0.344 42.256 42.059 -0.245 0.000 1.211 166 L HN 0.575 nan 8.230 nan 0.000 0.422 167 Y N 5.306 125.620 120.300 0.023 0.000 2.767 167 Y HA 0.499 5.048 4.550 -0.000 0.000 0.354 167 Y C 1.163 177.063 175.900 0.000 0.000 1.292 167 Y CA -0.401 57.712 58.100 0.021 0.000 1.749 167 Y CB -0.333 38.144 38.460 0.028 0.000 1.841 167 Y HN 0.690 nan 8.280 nan 0.000 0.454 168 G N 0.445 109.287 108.800 0.071 0.000 3.137 168 G HA2 0.071 4.031 3.960 -0.000 0.000 0.163 168 G HA3 0.071 4.031 3.960 -0.000 0.000 0.163 168 G C 1.181 176.111 174.900 0.052 0.000 1.602 168 G CA 0.161 45.284 45.100 0.038 0.000 1.067 168 G HN 0.378 nan 8.290 nan 0.000 0.568 169 S N -0.832 114.889 115.700 0.035 0.000 2.481 169 S HA 0.455 4.925 4.470 -0.000 0.000 0.231 169 S C 0.785 175.406 174.600 0.035 0.000 0.996 169 S CA 0.908 59.129 58.200 0.034 0.000 0.942 169 S CB -0.223 62.996 63.200 0.032 0.000 0.768 169 S HN 1.341 nan 8.310 nan 0.000 0.520 170 A N 0.175 123.019 122.820 0.040 0.000 2.609 170 A HA 0.671 4.991 4.320 -0.000 0.000 0.291 170 A C -0.740 176.885 177.584 0.068 0.000 1.096 170 A CA -0.786 51.278 52.037 0.045 0.000 0.684 170 A CB 0.851 19.871 19.000 0.034 0.000 1.282 170 A HN 0.121 nan 8.150 nan 0.000 0.412 171 T N 1.701 116.312 114.554 0.096 0.000 2.749 171 T HA 0.560 4.910 4.350 -0.000 0.000 0.287 171 T C -0.252 174.565 174.700 0.195 0.000 0.970 171 T CA 0.154 62.355 62.100 0.169 0.000 0.980 171 T CB 0.386 69.403 68.868 0.249 0.000 0.924 171 T HN 0.607 nan 8.240 nan 0.000 0.456 172 M N 4.080 123.754 119.600 0.125 0.000 2.528 172 M HA 0.696 5.176 4.480 -0.000 0.000 0.321 172 M C -1.851 174.484 176.300 0.058 0.000 1.153 172 M CA -1.158 54.210 55.300 0.115 0.000 0.951 172 M CB 1.582 34.157 32.600 -0.042 0.000 1.705 172 M HN 0.453 nan 8.290 nan 0.000 0.451 173 L N 4.942 126.166 121.223 0.002 0.000 2.333 173 L HA 0.675 5.015 4.340 -0.000 0.000 0.280 173 L C -1.616 175.144 176.870 -0.183 0.000 1.004 173 L CA -0.452 54.265 54.840 -0.206 0.000 0.820 173 L CB 1.944 43.631 42.059 -0.620 0.000 1.247 173 L HN 0.526 nan 8.230 nan 0.000 0.416 174 V N 6.075 125.740 119.914 -0.416 0.000 2.384 174 V HA 0.484 4.603 4.120 -0.000 0.000 0.287 174 V C -0.621 175.274 176.094 -0.331 0.000 1.020 174 V CA -0.576 61.460 62.300 -0.441 0.000 0.850 174 V CB 1.550 32.859 31.823 -0.856 0.000 0.987 174 V HN 0.624 nan 8.190 nan 0.000 0.436 175 L N 5.267 126.431 121.223 -0.097 0.000 2.333 175 L HA 0.925 5.265 4.340 -0.000 0.000 0.280 175 L C -0.016 176.878 176.870 0.041 0.000 1.004 175 L CA -0.196 54.641 54.840 -0.006 0.000 0.820 175 L CB 1.426 43.510 42.059 0.041 0.000 1.247 175 L HN 0.721 nan 8.230 nan 0.000 0.416 176 A N 6.438 129.300 122.820 0.070 0.000 2.343 176 A HA 0.892 5.212 4.320 -0.000 0.000 0.316 176 A C -0.714 177.034 177.584 0.273 0.000 1.104 176 A CA -0.564 51.562 52.037 0.148 0.000 0.768 176 A CB 1.084 20.168 19.000 0.139 0.000 1.213 176 A HN 0.792 nan 8.150 nan 0.000 0.456 177 M N 1.438 121.191 119.600 0.255 0.000 2.791 177 M HA 0.290 4.770 4.480 -0.000 0.000 0.286 177 M C 1.253 177.696 176.300 0.238 0.000 1.238 177 M CA -0.663 54.796 55.300 0.266 0.000 0.762 177 M CB 1.707 34.413 32.600 0.177 0.000 1.758 177 M HN 0.544 nan 8.290 nan 0.000 0.447 178 V N 1.609 121.648 119.914 0.209 0.000 2.282 178 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 178 V C 1.575 177.715 176.094 0.076 0.000 1.057 178 V CA 3.158 65.544 62.300 0.143 0.000 1.032 178 V CB -0.744 31.150 31.823 0.119 0.000 0.645 178 V HN 1.001 nan 8.190 nan 0.000 0.447 179 N N 0.137 118.884 118.700 0.078 0.000 2.453 179 N HA 0.325 5.065 4.740 -0.000 0.000 0.183 179 N C 0.624 176.170 175.510 0.060 0.000 1.041 179 N CA 1.121 54.207 53.050 0.059 0.000 0.900 179 N CB 0.016 38.536 38.487 0.056 0.000 0.961 179 N HN 0.881 nan 8.380 nan 0.000 0.443 180 G N -1.834 107.008 108.800 0.070 0.000 2.357 180 G HA2 0.220 4.180 3.960 -0.000 0.000 0.289 180 G HA3 0.220 4.180 3.960 -0.000 0.000 0.289 180 G C -2.046 172.893 174.900 0.065 0.000 1.302 180 G CA -0.495 44.634 45.100 0.049 0.000 0.936 180 G HN 0.069 nan 8.290 nan 0.000 0.513 181 V N 1.831 121.760 119.914 0.024 0.000 2.459 181 V HA 0.653 4.773 4.120 -0.000 0.000 0.295 181 V C -0.447 175.628 176.094 -0.031 0.000 1.029 181 V CA -0.933 61.368 62.300 0.001 0.000 0.874 181 V CB 1.582 33.382 31.823 -0.038 0.000 0.985 181 V HN 0.665 nan 8.190 nan 0.000 0.438 182 N N 2.291 120.957 118.700 -0.056 0.000 2.225 182 N HA 0.506 5.246 4.740 -0.000 0.000 0.298 182 N C -1.411 173.946 175.510 -0.255 0.000 1.076 182 N CA -0.389 52.530 53.050 -0.219 0.000 0.792 182 N CB 2.285 40.549 38.487 -0.373 0.000 1.498 182 N HN 0.532 nan 8.380 nan 0.000 0.474 183 C N 1.761 120.829 119.300 -0.387 0.000 2.329 183 C HA 0.613 5.073 4.460 -0.000 0.000 0.329 183 C C -0.482 174.228 174.990 -0.466 0.000 1.275 183 C CA -0.699 58.165 59.018 -0.257 0.000 1.726 183 C CB -1.178 26.486 27.740 -0.126 0.000 2.291 183 C HN 0.539 nan 8.230 nan 0.000 0.514 184 F N 2.711 122.583 119.950 -0.130 0.000 2.482 184 F HA 0.579 5.106 4.527 -0.000 0.000 0.331 184 F C 0.189 176.071 175.800 0.137 0.000 1.115 184 F CA -0.792 57.186 58.000 -0.037 0.000 0.955 184 F CB 1.381 40.311 39.000 -0.117 0.000 1.136 184 F HN 0.411 nan 8.300 nan 0.000 0.452 185 M N 4.322 124.097 119.600 0.292 0.000 2.209 185 M HA 0.478 4.958 4.480 -0.000 0.000 0.355 185 M C -1.329 175.114 176.300 0.237 0.000 1.171 185 M CA -0.770 54.670 55.300 0.234 0.000 1.069 185 M CB 0.952 33.614 32.600 0.102 0.000 1.622 185 M HN 0.536 nan 8.290 nan 0.000 0.459 186 L N 5.034 126.320 121.223 0.104 0.000 2.319 186 L HA 0.346 4.686 4.340 -0.000 0.000 0.280 186 L C -0.748 176.022 176.870 -0.167 0.000 1.099 186 L CA 0.441 55.084 54.840 -0.328 0.000 0.828 186 L CB 0.474 42.188 42.059 -0.574 0.000 1.150 186 L HN 0.661 nan 8.230 nan 0.000 0.442 187 D N 7.150 127.448 120.400 -0.169 0.000 2.428 187 D HA 0.268 4.908 4.640 -0.000 0.000 0.221 187 D C -1.903 174.322 176.300 -0.126 0.000 1.123 187 D CA -1.970 51.974 54.000 -0.094 0.000 0.869 187 D CB 1.601 42.368 40.800 -0.056 0.000 1.032 187 D HN 0.424 nan 8.370 nan 0.000 0.506 188 P HA 0.013 nan 4.420 nan 0.000 0.237 188 P C 0.839 178.094 177.300 -0.074 0.000 1.178 188 P CA 0.198 63.236 63.100 -0.103 0.000 0.766 188 P CB 0.440 32.090 31.700 -0.082 0.000 0.876 189 A N 1.000 123.786 122.820 -0.057 0.000 1.970 189 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 189 A C 2.044 179.603 177.584 -0.043 0.000 1.170 189 A CA 1.113 53.125 52.037 -0.042 0.000 0.645 189 A CB -1.019 17.964 19.000 -0.029 0.000 0.816 189 A HN 0.360 nan 8.150 nan 0.000 0.447 190 I N -5.322 115.218 120.570 -0.050 0.000 4.082 190 I HA 0.485 4.655 4.170 -0.000 0.000 0.337 190 I C 1.034 177.115 176.117 -0.060 0.000 1.352 190 I CA 0.394 61.668 61.300 -0.044 0.000 1.097 190 I CB 0.090 38.073 38.000 -0.029 0.000 1.048 190 I HN 0.300 nan 8.210 nan 0.000 0.393 191 G N 2.094 110.837 108.800 -0.095 0.000 2.314 191 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.292 191 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.292 191 G C -0.371 174.448 174.900 -0.134 0.000 1.059 191 G CA 0.193 45.215 45.100 -0.130 0.000 0.982 191 G HN 0.565 nan 8.290 nan 0.000 0.505 192 E N -1.174 118.936 120.200 -0.150 0.000 2.293 192 E HA 0.557 4.907 4.350 -0.000 0.000 0.270 192 E C -0.839 175.703 176.600 -0.096 0.000 0.879 192 E CA -0.857 55.501 56.400 -0.071 0.000 0.756 192 E CB 1.345 31.045 29.700 -0.000 0.000 1.208 192 E HN 0.070 nan 8.360 nan 0.000 0.428 193 F N 1.917 121.887 119.950 0.033 0.000 2.391 193 F HA 0.323 4.850 4.527 -0.000 0.000 0.359 193 F C 0.299 176.208 175.800 0.182 0.000 1.122 193 F CA -0.626 57.425 58.000 0.084 0.000 1.120 193 F CB 0.558 39.567 39.000 0.015 0.000 1.142 193 F HN 0.241 nan 8.300 nan 0.000 0.483 194 I N 4.894 125.667 120.570 0.338 0.000 2.331 194 I HA 0.167 4.337 4.170 -0.000 0.000 0.292 194 I C -0.374 175.837 176.117 0.156 0.000 0.998 194 I CA -0.728 60.714 61.300 0.237 0.000 1.267 194 I CB 1.126 39.191 38.000 0.109 0.000 1.386 194 I HN 0.307 nan 8.210 nan 0.000 0.476 195 L N 8.758 129.992 121.223 0.018 0.000 2.654 195 L HA 0.053 4.393 4.340 -0.000 0.000 0.271 195 L C 0.953 177.641 176.870 -0.304 0.000 1.169 195 L CA 0.636 55.118 54.840 -0.596 0.000 0.947 195 L CB 0.324 42.058 42.059 -0.542 0.000 1.232 195 L HN 0.597 nan 8.230 nan 0.000 0.486 196 V N 0.137 119.874 119.914 -0.294 0.000 3.661 196 V HA 0.446 4.566 4.120 -0.000 0.000 0.271 196 V C 0.322 176.324 176.094 -0.154 0.000 1.315 196 V CA 0.159 62.370 62.300 -0.148 0.000 1.072 196 V CB 0.132 31.915 31.823 -0.067 0.000 0.830 196 V HN 0.765 nan 8.190 nan 0.000 0.443 197 D N 0.853 121.110 120.400 -0.238 0.000 2.936 197 D HA 0.440 5.080 4.640 -0.000 0.000 0.238 197 D C -1.180 174.978 176.300 -0.236 0.000 1.248 197 D CA -0.316 53.575 54.000 -0.181 0.000 0.903 197 D CB 3.068 43.783 40.800 -0.142 0.000 1.544 197 D HN 0.235 nan 8.370 nan 0.000 0.543 198 R N 2.377 122.785 120.500 -0.152 0.000 2.445 198 R HA 0.329 4.669 4.340 -0.000 0.000 0.308 198 R C -0.286 175.974 176.300 -0.065 0.000 0.961 198 R CA -0.421 55.606 56.100 -0.120 0.000 0.862 198 R CB 0.591 30.855 30.300 -0.059 0.000 1.144 198 R HN 0.540 nan 8.270 nan 0.000 0.447 199 N N 1.671 120.345 118.700 -0.043 0.000 2.648 199 N HA -0.174 4.566 4.740 -0.000 0.000 0.265 199 N C -1.108 174.380 175.510 -0.037 0.000 1.100 199 N CA 0.171 53.210 53.050 -0.017 0.000 0.715 199 N CB -0.200 38.288 38.487 0.003 0.000 0.881 199 N HN 0.189 nan 8.380 nan 0.000 0.548 200 V N 1.487 121.368 119.914 -0.055 0.000 2.521 200 V HA 0.143 4.263 4.120 -0.000 0.000 0.286 200 V C 0.687 176.752 176.094 -0.048 0.000 1.034 200 V CA 0.395 62.658 62.300 -0.061 0.000 1.045 200 V CB 1.180 32.954 31.823 -0.082 0.000 0.974 200 V HN 0.171 nan 8.190 nan 0.000 0.480 201 K N 4.476 124.852 120.400 -0.041 0.000 2.324 201 K HA 0.566 4.886 4.320 -0.000 0.000 0.253 201 K C -0.536 176.045 176.600 -0.032 0.000 0.932 201 K CA -0.753 55.515 56.287 -0.032 0.000 0.799 201 K CB 2.865 35.353 32.500 -0.021 0.000 1.154 201 K HN 0.625 nan 8.250 nan 0.000 0.425 202 I N 1.775 122.329 120.570 -0.027 0.000 2.532 202 I HA 0.114 4.284 4.170 -0.000 0.000 0.292 202 I C 0.244 176.361 176.117 -0.001 0.000 1.014 202 I CA -0.433 60.856 61.300 -0.019 0.000 1.340 202 I CB 0.756 38.747 38.000 -0.015 0.000 1.422 202 I HN 0.357 nan 8.210 nan 0.000 0.528 203 K N 5.401 125.806 120.400 0.008 0.000 2.469 203 K HA -0.045 4.274 4.320 -0.000 0.000 0.274 203 K C 0.776 177.393 176.600 0.028 0.000 0.983 203 K CA 0.235 56.534 56.287 0.020 0.000 0.974 203 K CB 0.597 33.113 32.500 0.027 0.000 0.913 203 K HN 0.520 nan 8.250 nan 0.000 0.493 204 K N 1.510 121.928 120.400 0.030 0.000 2.057 204 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 204 K C 0.548 177.183 176.600 0.058 0.000 1.049 204 K CA 1.407 57.717 56.287 0.038 0.000 0.931 204 K CB 0.108 32.629 32.500 0.034 0.000 0.714 204 K HN 0.332 nan 8.250 nan 0.000 0.440 205 K N -0.153 120.285 120.400 0.063 0.000 2.427 205 K HA 0.328 4.648 4.320 -0.000 0.000 0.252 205 K C -0.889 175.749 176.600 0.062 0.000 0.931 205 K CA -0.664 55.680 56.287 0.094 0.000 0.793 205 K CB 2.071 34.638 32.500 0.113 0.000 1.211 205 K HN 0.117 nan 8.250 nan 0.000 0.426 206 G N 0.262 109.101 108.800 0.065 0.000 2.705 206 G HA2 0.344 4.304 3.960 -0.000 0.000 0.299 206 G HA3 0.344 4.304 3.960 -0.000 0.000 0.299 206 G C -0.481 174.225 174.900 -0.324 0.000 1.315 206 G CA -0.633 44.442 45.100 -0.043 0.000 1.045 206 G HN 0.511 nan 8.290 nan 0.000 0.517 207 S N -0.595 114.811 115.700 -0.490 0.000 2.754 207 S HA 0.385 4.855 4.470 -0.000 0.000 0.247 207 S C -0.047 174.085 174.600 -0.780 0.000 1.031 207 S CA -0.117 57.474 58.200 -1.015 0.000 1.014 207 S CB -0.209 62.700 63.200 -0.484 0.000 0.918 207 S HN 0.372 nan 8.310 nan 0.000 0.519 208 I N 1.965 122.322 120.570 -0.355 0.000 2.619 208 I HA 0.450 4.620 4.170 -0.000 0.000 0.292 208 I C -1.050 175.228 176.117 0.268 0.000 1.100 208 I CA -1.238 60.054 61.300 -0.013 0.000 1.043 208 I CB 1.993 39.989 38.000 -0.007 0.000 1.239 208 I HN 0.229 nan 8.210 nan 0.000 0.420 209 Y N 2.967 123.440 120.300 0.287 0.000 2.487 209 Y HA 0.805 5.355 4.550 -0.000 0.000 0.337 209 Y C -0.390 175.641 175.900 0.218 0.000 1.076 209 Y CA -1.249 57.023 58.100 0.287 0.000 1.115 209 Y CB 1.750 40.377 38.460 0.278 0.000 1.235 209 Y HN 0.420 nan 8.280 nan 0.000 0.468 210 S N 4.476 120.341 115.700 0.275 0.000 2.779 210 S HA 0.727 5.197 4.470 -0.000 0.000 0.293 210 S C -1.501 173.218 174.600 0.198 0.000 1.150 210 S CA -0.512 57.847 58.200 0.265 0.000 1.057 210 S CB 0.150 63.621 63.200 0.452 0.000 1.021 210 S HN 0.849 nan 8.310 nan 0.000 0.485 211 I N 3.719 124.292 120.570 0.006 0.000 2.882 211 I HA 0.417 4.587 4.170 -0.000 0.000 0.298 211 I C -1.499 174.184 176.117 -0.724 0.000 1.462 211 I CA -0.688 60.403 61.300 -0.350 0.000 1.000 211 I CB 1.883 39.795 38.000 -0.145 0.000 1.340 211 I HN 0.585 nan 8.210 nan 0.000 0.462 212 N N 4.867 123.036 118.700 -0.885 0.000 2.555 212 N HA 0.141 4.881 4.740 -0.000 0.000 0.244 212 N C 0.355 175.796 175.510 -0.114 0.000 1.114 212 N CA 0.174 52.846 53.050 -0.630 0.000 0.963 212 N CB 0.434 38.695 38.487 -0.376 0.000 1.276 212 N HN 0.552 nan 8.380 nan 0.000 0.510 213 E N 1.288 121.442 120.200 -0.077 0.000 2.515 213 E HA -0.074 4.275 4.350 -0.000 0.000 0.201 213 E C 1.367 177.845 176.600 -0.203 0.000 1.071 213 E CA 0.313 56.729 56.400 0.026 0.000 0.880 213 E CB 0.143 29.887 29.700 0.073 0.000 0.828 213 E HN 0.677 nan 8.360 nan 0.000 0.540 214 G N 0.448 109.031 108.800 -0.361 0.000 2.471 214 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 214 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 214 G C 0.803 175.385 174.900 -0.531 0.000 1.125 214 G CA 0.273 45.107 45.100 -0.443 0.000 0.775 214 G HN 0.252 nan 8.290 nan 0.000 0.548 215 Y N 0.701 120.743 120.300 -0.431 0.000 2.461 215 Y HA 0.456 5.006 4.550 -0.000 0.000 0.277 215 Y C 2.506 177.571 175.900 -1.391 0.000 1.182 215 Y CA -0.732 56.956 58.100 -0.687 0.000 1.276 215 Y CB -0.312 37.852 38.460 -0.493 0.000 1.087 215 Y HN 0.212 nan 8.280 nan 0.000 0.519 216 A N 0.734 122.912 122.820 -1.069 0.000 1.958 216 A HA -0.313 4.007 4.320 -0.000 0.000 0.221 216 A C 2.367 179.670 177.584 -0.468 0.000 1.178 216 A CA 2.088 53.614 52.037 -0.851 0.000 0.642 216 A CB -0.511 18.327 19.000 -0.271 0.000 0.816 216 A HN 0.459 nan 8.150 nan 0.000 0.453 217 K N -0.216 119.990 120.400 -0.323 0.000 2.103 217 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 217 K C 1.187 177.710 176.600 -0.128 0.000 1.048 217 K CA 1.821 58.010 56.287 -0.162 0.000 0.930 217 K CB -0.132 32.301 32.500 -0.112 0.000 0.716 217 K HN 0.639 nan 8.250 nan 0.000 0.444 218 E N -0.308 119.783 120.200 -0.182 0.000 2.465 218 E HA 0.064 4.414 4.350 -0.000 0.000 0.195 218 E C -0.717 175.927 176.600 0.074 0.000 1.028 218 E CA -0.528 55.840 56.400 -0.054 0.000 0.899 218 E CB 0.301 29.986 29.700 -0.025 0.000 1.032 218 E HN 0.061 nan 8.360 nan 0.000 0.468 219 F N 2.691 122.644 119.950 0.004 0.000 2.443 219 F HA 0.076 4.603 4.527 -0.000 0.000 0.353 219 F C 0.980 176.758 175.800 -0.037 0.000 1.101 219 F CA -2.108 55.879 58.000 -0.021 0.000 1.226 219 F CB 0.179 39.161 39.000 -0.030 0.000 1.140 219 F HN -0.009 nan 8.300 nan 0.000 0.557 220 D N 3.948 124.439 120.400 0.152 0.000 2.368 220 D HA 0.070 4.710 4.640 -0.000 0.000 0.240 220 D C -1.858 174.408 176.300 -0.058 0.000 1.169 220 D CA -1.359 52.661 54.000 0.033 0.000 0.906 220 D CB 0.175 40.989 40.800 0.024 0.000 1.187 220 D HN 0.242 nan 8.370 nan 0.000 0.435 221 P HA -0.251 nan 4.420 nan 0.000 0.220 221 P C 0.957 178.002 177.300 -0.425 0.000 1.144 221 P CA 1.559 64.558 63.100 -0.168 0.000 0.800 221 P CB 0.020 31.683 31.700 -0.063 0.000 0.772 222 A N 0.419 122.873 122.820 -0.610 0.000 1.854 222 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 222 A C 2.282 179.540 177.584 -0.544 0.000 1.192 222 A CA 1.242 52.763 52.037 -0.860 0.000 0.611 222 A CB -1.184 16.917 19.000 -1.499 0.000 0.832 222 A HN 0.006 nan 8.150 nan 0.000 0.442 223 I N 0.434 120.743 120.570 -0.435 0.000 2.179 223 I HA -0.190 3.979 4.170 -0.000 0.000 0.242 223 I C 2.545 178.567 176.117 -0.158 0.000 1.088 223 I CA 2.076 63.206 61.300 -0.283 0.000 1.357 223 I CB -2.097 35.664 38.000 -0.397 0.000 1.051 223 I HN 0.251 nan 8.210 nan 0.000 0.409 224 T N 0.407 114.901 114.554 -0.099 0.000 2.665 224 T HA -0.273 4.077 4.350 -0.000 0.000 0.268 224 T C 1.857 176.522 174.700 -0.058 0.000 1.035 224 T CA 1.965 64.056 62.100 -0.015 0.000 1.151 224 T CB -0.277 68.602 68.868 0.018 0.000 0.862 224 T HN 0.425 nan 8.240 nan 0.000 0.438 225 E N -0.586 119.556 120.200 -0.097 0.000 2.072 225 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 225 E C 2.002 178.550 176.600 -0.086 0.000 0.985 225 E CA 0.692 57.048 56.400 -0.073 0.000 0.801 225 E CB -0.187 29.481 29.700 -0.054 0.000 0.750 225 E HN 0.582 nan 8.360 nan 0.000 0.452 226 Y N 1.390 121.565 120.300 -0.208 0.000 2.070 226 Y HA -0.248 4.302 4.550 -0.000 0.000 0.280 226 Y C 2.009 177.750 175.900 -0.264 0.000 1.148 226 Y CA 2.003 59.971 58.100 -0.221 0.000 1.125 226 Y CB -0.421 37.898 38.460 -0.235 0.000 0.975 226 Y HN 0.038 nan 8.280 nan 0.000 0.492 227 I N -0.015 120.356 120.570 -0.332 0.000 2.145 227 I HA -0.401 3.769 4.170 -0.000 0.000 0.244 227 I C 2.462 178.346 176.117 -0.388 0.000 1.075 227 I CA 2.051 63.063 61.300 -0.481 0.000 1.332 227 I CB -0.557 37.296 38.000 -0.245 0.000 1.033 227 I HN 0.303 nan 8.210 nan 0.000 0.410 228 Q N 1.054 120.747 119.800 -0.178 0.000 2.170 228 Q HA -0.229 4.111 4.340 -0.000 0.000 0.203 228 Q C 2.216 178.196 176.000 -0.034 0.000 0.976 228 Q CA 1.609 57.407 55.803 -0.008 0.000 0.858 228 Q CB -0.232 28.505 28.738 -0.002 0.000 0.907 228 Q HN 0.288 nan 8.270 nan 0.000 0.433 229 R N -0.747 119.624 120.500 -0.215 0.000 2.189 229 R HA -0.057 4.283 4.340 -0.000 0.000 0.218 229 R C 1.412 177.494 176.300 -0.364 0.000 1.074 229 R CA 0.796 56.752 56.100 -0.240 0.000 0.991 229 R CB 0.188 30.319 30.300 -0.281 0.000 0.883 229 R HN 0.021 nan 8.270 nan 0.000 0.457 230 K N 0.803 120.863 120.400 -0.566 0.000 2.062 230 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 230 K C 1.810 178.228 176.600 -0.304 0.000 1.051 230 K CA 1.354 57.268 56.287 -0.622 0.000 0.941 230 K CB 0.015 31.970 32.500 -0.908 0.000 0.719 230 K HN 0.239 nan 8.250 nan 0.000 0.440 231 K N -0.463 119.771 120.400 -0.277 0.000 2.076 231 K HA 0.037 4.357 4.320 -0.000 0.000 0.204 231 K C 0.289 176.597 176.600 -0.486 0.000 1.051 231 K CA 0.728 56.808 56.287 -0.345 0.000 0.949 231 K CB 0.091 32.321 32.500 -0.450 0.000 0.726 231 K HN -0.013 nan 8.250 nan 0.000 0.443 232 F N 2.818 122.711 119.950 -0.094 0.000 2.366 232 F HA 0.248 4.775 4.527 -0.000 0.000 0.357 232 F C -2.300 173.447 175.800 -0.088 0.000 1.107 232 F CA -2.883 55.076 58.000 -0.068 0.000 1.208 232 F CB 0.727 39.691 39.000 -0.060 0.000 1.464 232 F HN -0.144 nan 8.300 nan 0.000 0.501 233 P HA 0.096 nan 4.420 nan 0.000 0.266 233 P C -2.307 175.006 177.300 0.021 0.000 1.215 233 P CA -1.080 62.014 63.100 -0.010 0.000 0.763 233 P CB 1.372 33.062 31.700 -0.017 0.000 0.806 234 P HA -0.161 nan 4.420 nan 0.000 0.218 234 P C 0.999 178.304 177.300 0.009 0.000 1.148 234 P CA 1.492 64.596 63.100 0.007 0.000 0.822 234 P CB -0.113 31.582 31.700 -0.008 0.000 0.784 235 D N -1.823 118.581 120.400 0.007 0.000 2.324 235 D HA -0.079 4.561 4.640 -0.000 0.000 0.235 235 D C -0.066 176.244 176.300 0.017 0.000 1.095 235 D CA 0.019 54.026 54.000 0.012 0.000 0.871 235 D CB -1.207 39.600 40.800 0.013 0.000 0.906 235 D HN 0.040 nan 8.370 nan 0.000 0.522 236 N N 0.539 119.252 118.700 0.022 0.000 2.727 236 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 236 N C -0.201 175.323 175.510 0.024 0.000 1.048 236 N CA 1.083 54.148 53.050 0.026 0.000 0.714 236 N CB -1.370 37.131 38.487 0.023 0.000 0.959 236 N HN 0.596 nan 8.380 nan 0.000 0.544 237 S N -1.153 114.563 115.700 0.027 0.000 2.718 237 S HA 0.786 5.256 4.470 -0.000 0.000 0.292 237 S C 0.411 175.033 174.600 0.037 0.000 1.125 237 S CA -0.339 57.881 58.200 0.033 0.000 1.013 237 S CB 1.750 64.976 63.200 0.044 0.000 1.192 237 S HN 0.395 nan 8.310 nan 0.000 0.535 238 A N 1.550 124.399 122.820 0.049 0.000 2.409 238 A HA 0.625 4.945 4.320 -0.000 0.000 0.262 238 A C -2.439 175.202 177.584 0.095 0.000 1.113 238 A CA -1.313 50.754 52.037 0.051 0.000 0.790 238 A CB -1.025 17.999 19.000 0.039 0.000 1.046 238 A HN 0.639 nan 8.150 nan 0.000 0.496 239 P HA 0.201 nan 4.420 nan 0.000 0.272 239 P C -0.721 176.726 177.300 0.245 0.000 1.230 239 P CA -0.057 63.098 63.100 0.091 0.000 0.788 239 P CB 0.219 31.909 31.700 -0.017 0.000 0.949 240 Y N 0.305 120.632 120.300 0.046 0.000 2.411 240 Y HA 0.361 4.911 4.550 -0.000 0.000 0.333 240 Y C 1.584 177.538 175.900 0.091 0.000 1.186 240 Y CA -0.231 57.936 58.100 0.112 0.000 1.381 240 Y CB -0.269 38.348 38.460 0.262 0.000 1.273 240 Y HN 0.374 nan 8.280 nan 0.000 0.546 241 G N 0.776 109.627 108.800 0.084 0.000 2.572 241 G HA2 0.523 4.483 3.960 -0.000 0.000 0.261 241 G HA3 0.523 4.483 3.960 -0.000 0.000 0.261 241 G C -1.136 173.685 174.900 -0.132 0.000 1.197 241 G CA -0.185 44.905 45.100 -0.016 0.000 0.870 241 G HN 0.805 nan 8.290 nan 0.000 0.548 242 A N -0.566 122.127 122.820 -0.212 0.000 2.371 242 A HA 0.924 5.244 4.320 -0.000 0.000 0.311 242 A C -0.173 177.302 177.584 -0.182 0.000 1.068 242 A CA -0.069 51.708 52.037 -0.432 0.000 0.744 242 A CB 1.757 20.447 19.000 -0.518 0.000 1.239 242 A HN 2.141 nan 8.150 nan 0.000 0.435 243 A N 0.912 123.662 122.820 -0.117 0.000 2.517 243 A HA 0.721 5.041 4.320 -0.000 0.000 0.297 243 A C -1.672 176.011 177.584 0.165 0.000 1.050 243 A CA -0.318 51.737 52.037 0.030 0.000 0.694 243 A CB 1.031 20.055 19.000 0.041 0.000 1.277 243 A HN 1.901 nan 8.150 nan 0.000 0.400 244 Y N 2.471 122.790 120.300 0.031 0.000 2.275 244 Y HA 0.382 4.932 4.550 -0.000 0.000 0.319 244 Y C -0.144 175.810 175.900 0.091 0.000 1.204 244 Y CA -0.444 57.710 58.100 0.091 0.000 1.136 244 Y CB 1.171 39.684 38.460 0.089 0.000 1.228 244 Y HN 0.451 nan 8.280 nan 0.000 0.413 245 V N 3.871 123.659 119.914 -0.210 0.000 2.379 245 V HA 0.148 4.268 4.120 -0.000 0.000 0.243 245 V C 1.633 177.607 176.094 -0.199 0.000 1.035 245 V CA 1.889 64.100 62.300 -0.149 0.000 1.035 245 V CB -0.426 31.329 31.823 -0.115 0.000 0.673 245 V HN 1.341 nan 8.190 nan 0.000 0.457 246 G N -0.064 108.456 108.800 -0.467 0.000 2.168 246 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.197 246 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.197 246 G C 0.306 175.165 174.900 -0.069 0.000 0.997 246 G CA 0.218 45.206 45.100 -0.187 0.000 0.658 246 G HN 0.665 nan 8.290 nan 0.000 0.513 247 S N -0.061 115.561 115.700 -0.130 0.000 2.659 247 S HA 0.609 5.079 4.470 -0.000 0.000 0.312 247 S C 1.345 175.856 174.600 -0.148 0.000 1.114 247 S CA 0.422 58.571 58.200 -0.084 0.000 1.063 247 S CB 1.070 64.228 63.200 -0.071 0.000 0.996 247 S HN 0.495 nan 8.310 nan 0.000 0.478 248 M N 5.178 124.701 119.600 -0.128 0.000 2.082 248 M HA -0.106 4.374 4.480 -0.000 0.000 0.258 248 M C 1.203 177.271 176.300 -0.386 0.000 1.069 248 M CA 2.286 57.431 55.300 -0.257 0.000 1.102 248 M CB -0.354 32.134 32.600 -0.187 0.000 1.336 248 M HN 0.649 nan 8.290 nan 0.000 0.404 249 V N 0.781 120.501 119.914 -0.324 0.000 2.343 249 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 249 V C 2.685 178.548 176.094 -0.386 0.000 1.051 249 V CA 1.939 63.969 62.300 -0.451 0.000 1.036 249 V CB -1.625 29.970 31.823 -0.380 0.000 0.654 249 V HN 0.678 nan 8.190 nan 0.000 0.451 250 A N -0.226 122.445 122.820 -0.249 0.000 1.902 250 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 250 A C 2.049 179.544 177.584 -0.147 0.000 1.181 250 A CA 1.948 53.891 52.037 -0.157 0.000 0.623 250 A CB -0.529 18.405 19.000 -0.111 0.000 0.818 250 A HN 0.548 nan 8.150 nan 0.000 0.443 251 D N -0.345 119.922 120.400 -0.223 0.000 2.123 251 D HA -0.071 4.569 4.640 -0.000 0.000 0.200 251 D C 2.126 178.273 176.300 -0.255 0.000 0.976 251 D CA 1.404 55.294 54.000 -0.184 0.000 0.831 251 D CB -0.330 40.377 40.800 -0.155 0.000 0.974 251 D HN 0.211 nan 8.370 nan 0.000 0.469 252 V N 0.764 120.391 119.914 -0.478 0.000 2.358 252 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 252 V C 2.335 178.278 176.094 -0.252 0.000 1.047 252 V CA 1.642 63.691 62.300 -0.418 0.000 1.035 252 V CB -0.578 30.937 31.823 -0.513 0.000 0.658 252 V HN 0.220 nan 8.190 nan 0.000 0.452 253 H N 0.454 119.318 119.070 -0.343 0.000 2.353 253 H HA -0.162 4.394 4.556 -0.000 0.000 0.300 253 H C 2.492 177.724 175.328 -0.160 0.000 1.090 253 H CA 2.231 58.167 56.048 -0.187 0.000 1.327 253 H CB -0.067 29.607 29.762 -0.148 0.000 1.383 253 H HN 0.218 nan 8.280 nan 0.000 0.508 254 R N -0.473 119.953 120.500 -0.124 0.000 2.081 254 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 254 R C 1.844 178.042 176.300 -0.169 0.000 1.131 254 R CA 1.833 57.829 56.100 -0.174 0.000 0.960 254 R CB -0.316 29.988 30.300 0.008 0.000 0.856 254 R HN 0.366 nan 8.270 nan 0.000 0.436 255 T N 2.053 116.559 114.554 -0.080 0.000 2.684 255 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 255 T C 1.724 176.380 174.700 -0.074 0.000 1.036 255 T CA 1.479 63.571 62.100 -0.014 0.000 1.148 255 T CB -0.287 68.604 68.868 0.038 0.000 0.863 255 T HN 0.210 nan 8.240 nan 0.000 0.436 256 L N 1.130 122.259 121.223 -0.157 0.000 2.017 256 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 256 L C 2.432 179.166 176.870 -0.227 0.000 1.073 256 L CA 1.606 56.343 54.840 -0.173 0.000 0.745 256 L CB -0.725 41.207 42.059 -0.211 0.000 0.894 256 L HN 0.067 nan 8.230 nan 0.000 0.432 257 V N -1.056 118.616 119.914 -0.402 0.000 2.307 257 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 257 V C 2.039 177.954 176.094 -0.298 0.000 1.045 257 V CA 1.809 63.839 62.300 -0.449 0.000 1.024 257 V CB -0.650 30.747 31.823 -0.710 0.000 0.651 257 V HN 0.497 nan 8.190 nan 0.000 0.449 258 Y N -0.052 120.208 120.300 -0.067 0.000 2.481 258 Y HA 0.552 5.102 4.550 -0.000 0.000 0.258 258 Y C 1.299 177.174 175.900 -0.041 0.000 1.103 258 Y CA -0.042 58.031 58.100 -0.046 0.000 1.287 258 Y CB -0.302 38.135 38.460 -0.039 0.000 1.108 258 Y HN 0.315 nan 8.280 nan 0.000 0.529 259 G N -0.609 108.236 108.800 0.075 0.000 2.712 259 G HA2 0.386 4.346 3.960 -0.000 0.000 0.683 259 G HA3 0.386 4.346 3.960 -0.000 0.000 0.683 259 G C 0.052 174.999 174.900 0.080 0.000 1.320 259 G CA -0.426 44.709 45.100 0.059 0.000 0.847 259 G HN 1.117 nan 8.290 nan 0.000 0.553 260 G N -1.180 107.678 108.800 0.097 0.000 2.337 260 G HA2 0.462 4.422 3.960 -0.000 0.000 0.197 260 G HA3 0.462 4.422 3.960 -0.000 0.000 0.197 260 G C -0.614 174.413 174.900 0.212 0.000 1.238 260 G CA 0.147 45.340 45.100 0.155 0.000 1.119 260 G HN 2.296 nan 8.290 nan 0.000 0.514 261 I N -0.505 120.233 120.570 0.280 0.000 2.656 261 I HA 0.745 4.914 4.170 -0.000 0.000 0.292 261 I C -1.477 174.830 176.117 0.317 0.000 1.144 261 I CA -1.229 60.233 61.300 0.271 0.000 1.038 261 I CB 1.784 39.940 38.000 0.261 0.000 1.244 261 I HN 0.818 nan 8.210 nan 0.000 0.420 262 F N 8.311 128.346 119.950 0.143 0.000 2.508 262 F HA 0.794 5.321 4.527 -0.000 0.000 0.325 262 F C -1.347 174.537 175.800 0.141 0.000 1.090 262 F CA -0.661 57.436 58.000 0.161 0.000 0.945 262 F CB 1.716 40.792 39.000 0.126 0.000 1.156 262 F HN 0.304 nan 8.300 nan 0.000 0.463 263 M N 6.628 125.732 119.600 -0.827 0.000 2.371 263 M HA 0.288 4.768 4.480 -0.000 0.000 0.287 263 M C -2.039 173.849 176.300 -0.686 0.000 1.149 263 M CA -0.662 54.304 55.300 -0.556 0.000 0.929 263 M CB 2.509 34.937 32.600 -0.286 0.000 1.683 263 M HN 0.650 nan 8.290 nan 0.000 0.470 264 Y N 3.759 123.812 120.300 -0.411 0.000 2.513 264 Y HA 0.398 4.948 4.550 -0.000 0.000 0.341 264 Y C -2.599 173.240 175.900 -0.102 0.000 1.075 264 Y CA -1.959 56.028 58.100 -0.189 0.000 1.190 264 Y CB 0.931 39.389 38.460 -0.003 0.000 1.111 264 Y HN 0.356 nan 8.280 nan 0.000 0.644 265 P HA 0.203 nan 4.420 nan 0.000 0.272 265 P C -0.413 176.912 177.300 0.043 0.000 1.240 265 P CA -0.128 62.945 63.100 -0.046 0.000 0.791 265 P CB 1.234 32.818 31.700 -0.193 0.000 0.978 266 A N 2.194 125.043 122.820 0.048 0.000 2.401 266 A HA 0.404 4.723 4.320 -0.000 0.000 0.259 266 A C 0.253 177.877 177.584 0.066 0.000 1.103 266 A CA -0.197 51.875 52.037 0.060 0.000 0.789 266 A CB -0.844 18.182 19.000 0.043 0.000 1.035 266 A HN 0.758 nan 8.150 nan 0.000 0.491 267 N N 0.571 119.300 118.700 0.050 0.000 2.287 267 N HA 0.421 5.161 4.740 -0.000 0.000 0.289 267 N C -1.293 174.226 175.510 0.015 0.000 1.066 267 N CA -0.961 52.118 53.050 0.049 0.000 0.841 267 N CB 1.063 39.567 38.487 0.029 0.000 1.599 267 N HN 0.216 nan 8.380 nan 0.000 0.476 268 K N 1.451 121.865 120.400 0.024 0.000 2.366 268 K HA 0.028 4.348 4.320 -0.000 0.000 0.279 268 K C 0.407 177.011 176.600 0.007 0.000 1.098 268 K CA 0.586 56.883 56.287 0.017 0.000 1.087 268 K CB -0.123 32.389 32.500 0.021 0.000 0.901 268 K HN 0.876 nan 8.250 nan 0.000 0.463 269 K N 0.526 120.929 120.400 0.006 0.000 1.531 269 K HA -0.050 4.270 4.320 -0.000 0.000 0.116 269 K C -0.745 175.860 176.600 0.008 0.000 2.527 269 K CA 0.038 56.330 56.287 0.007 0.000 1.110 269 K CB -0.459 32.039 32.500 -0.003 0.000 2.807 269 K HN 0.245 nan 8.250 nan 0.000 0.340 270 S N 3.072 118.772 115.700 0.001 0.000 2.060 270 S HA 0.361 4.831 4.470 -0.000 0.000 0.156 270 S C -2.453 172.159 174.600 0.020 0.000 1.690 270 S CA -1.029 57.179 58.200 0.013 0.000 1.238 270 S CB 1.756 64.970 63.200 0.024 0.000 1.150 270 S HN 0.204 nan 8.310 nan 0.000 0.437 271 P HA -0.076 nan 4.420 nan 0.000 0.223 271 P C 0.373 177.686 177.300 0.022 0.000 1.144 271 P CA 1.063 64.176 63.100 0.021 0.000 0.783 271 P CB 0.086 31.796 31.700 0.018 0.000 0.771 272 K N -0.777 119.633 120.400 0.018 0.000 2.618 272 K HA 0.431 4.751 4.320 -0.000 0.000 0.207 272 K C 0.616 177.227 176.600 0.018 0.000 1.058 272 K CA -0.008 56.286 56.287 0.012 0.000 1.086 272 K CB 0.487 32.989 32.500 0.003 0.000 0.827 272 K HN 0.078 nan 8.250 nan 0.000 0.481 273 G N 2.059 110.884 108.800 0.043 0.000 2.795 273 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.664 273 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.664 273 G C 0.012 174.924 174.900 0.020 0.000 1.381 273 G CA -0.054 45.092 45.100 0.076 0.000 0.853 273 G HN 0.268 nan 8.290 nan 0.000 0.545 274 K N -0.912 119.450 120.400 -0.064 0.000 2.306 274 K HA 0.290 4.610 4.320 -0.000 0.000 0.200 274 K C 1.257 177.731 176.600 -0.210 0.000 1.083 274 K CA -0.148 56.042 56.287 -0.161 0.000 0.959 274 K CB -0.035 32.306 32.500 -0.264 0.000 0.994 274 K HN 0.502 nan 8.250 nan 0.000 0.492 275 L N 4.097 125.135 121.223 -0.308 0.000 2.455 275 L HA 0.105 4.445 4.340 -0.000 0.000 0.272 275 L C 0.260 177.060 176.870 -0.116 0.000 1.174 275 L CA -0.481 54.245 54.840 -0.190 0.000 0.869 275 L CB 0.376 42.343 42.059 -0.153 0.000 1.130 275 L HN 0.153 nan 8.230 nan 0.000 0.474 276 R N 2.471 122.904 120.500 -0.112 0.000 2.543 276 R HA 0.042 4.382 4.340 -0.000 0.000 0.277 276 R C 0.825 176.963 176.300 -0.270 0.000 1.074 276 R CA -0.450 55.529 56.100 -0.202 0.000 1.076 276 R CB 0.615 30.731 30.300 -0.307 0.000 0.993 276 R HN 0.523 nan 8.270 nan 0.000 0.459 277 L N 3.358 124.431 121.223 -0.251 0.000 1.988 277 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 277 L C 2.061 178.799 176.870 -0.221 0.000 1.071 277 L CA 1.678 56.409 54.840 -0.182 0.000 0.744 277 L CB -0.495 41.496 42.059 -0.113 0.000 0.893 277 L HN 0.612 nan 8.230 nan 0.000 0.433 278 L N -0.944 120.078 121.223 -0.335 0.000 2.079 278 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 278 L C 1.325 178.113 176.870 -0.137 0.000 1.081 278 L CA 1.597 56.307 54.840 -0.216 0.000 0.752 278 L CB -0.504 41.468 42.059 -0.146 0.000 0.896 278 L HN 0.586 nan 8.230 nan 0.000 0.433 279 Y N -3.710 116.605 120.300 0.025 0.000 2.719 279 Y HA 0.412 4.962 4.550 -0.000 0.000 0.251 279 Y C 1.045 176.948 175.900 0.005 0.000 1.159 279 Y CA -0.724 57.386 58.100 0.017 0.000 1.166 279 Y CB -0.410 38.057 38.460 0.011 0.000 1.219 279 Y HN 0.024 nan 8.280 nan 0.000 0.551 280 E N -0.759 119.453 120.200 0.019 0.000 3.701 280 E HA 0.075 4.425 4.350 -0.000 0.000 0.206 280 E C 1.152 177.742 176.600 -0.017 0.000 1.229 280 E CA 0.683 57.095 56.400 0.019 0.000 1.573 280 E CB -0.247 29.460 29.700 0.011 0.000 1.449 280 E HN 0.299 nan 8.360 nan 0.000 0.618 281 C N 1.608 120.888 119.300 -0.033 0.000 2.473 281 C HA -0.021 4.439 4.460 -0.000 0.000 0.279 281 C C 2.481 177.479 174.990 0.014 0.000 1.250 281 C CA 1.063 60.080 59.018 -0.002 0.000 1.713 281 C CB -1.230 26.504 27.740 -0.010 0.000 2.066 281 C HN 0.460 nan 8.230 nan 0.000 0.474 282 N N 0.963 119.666 118.700 0.005 0.000 2.036 282 N HA -0.139 4.601 4.740 -0.000 0.000 0.195 282 N C -1.074 174.466 175.510 0.050 0.000 1.037 282 N CA 1.596 54.670 53.050 0.040 0.000 0.855 282 N CB -0.758 37.758 38.487 0.048 0.000 1.033 282 N HN 0.409 nan 8.380 nan 0.000 0.423 283 P HA -0.104 nan 4.420 nan 0.000 0.217 283 P C 1.076 178.407 177.300 0.052 0.000 1.150 283 P CA 1.136 64.231 63.100 -0.008 0.000 0.832 283 P CB 0.158 31.819 31.700 -0.065 0.000 0.787 284 M N -1.357 118.265 119.600 0.035 0.000 2.288 284 M HA 0.047 4.527 4.480 -0.000 0.000 0.266 284 M C 1.913 178.246 176.300 0.056 0.000 1.072 284 M CA 1.073 56.393 55.300 0.033 0.000 1.132 284 M CB -1.293 31.284 32.600 -0.038 0.000 1.386 284 M HN -0.187 nan 8.290 nan 0.000 0.432 285 A N -1.282 121.580 122.820 0.069 0.000 1.873 285 A HA -0.215 4.105 4.320 -0.000 0.000 0.215 285 A C 2.139 179.770 177.584 0.079 0.000 1.186 285 A CA 1.524 53.603 52.037 0.070 0.000 0.616 285 A CB -1.247 17.797 19.000 0.074 0.000 0.823 285 A HN 0.544 nan 8.150 nan 0.000 0.442 286 Y N 0.636 120.936 120.300 0.000 0.000 2.128 286 Y HA -0.219 4.331 4.550 -0.000 0.000 0.284 286 Y C 2.421 178.318 175.900 -0.005 0.000 1.154 286 Y CA 2.061 60.160 58.100 -0.002 0.000 1.149 286 Y CB -0.311 38.140 38.460 -0.016 0.000 0.976 286 Y HN 0.078 nan 8.280 nan 0.000 0.505 287 V N -0.029 119.953 119.914 0.114 0.000 2.255 287 V HA -0.387 3.733 4.120 -0.000 0.000 0.247 287 V C 2.466 178.541 176.094 -0.031 0.000 1.051 287 V CA 2.088 64.411 62.300 0.040 0.000 1.018 287 V CB -0.690 31.193 31.823 0.100 0.000 0.641 287 V HN 0.431 nan 8.190 nan 0.000 0.445 288 M N -0.449 119.148 119.600 -0.006 0.000 2.082 288 M HA -0.225 4.255 4.480 -0.000 0.000 0.258 288 M C 2.199 178.466 176.300 -0.055 0.000 1.069 288 M CA 1.830 57.119 55.300 -0.018 0.000 1.102 288 M CB -1.208 31.396 32.600 0.007 0.000 1.336 288 M HN 0.456 nan 8.290 nan 0.000 0.404 289 E N -0.585 119.560 120.200 -0.092 0.000 2.106 289 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 289 E C 1.903 178.405 176.600 -0.163 0.000 0.984 289 E CA 0.759 57.086 56.400 -0.123 0.000 0.806 289 E CB 0.073 29.688 29.700 -0.142 0.000 0.750 289 E HN 0.283 nan 8.360 nan 0.000 0.458 290 K N 0.023 120.279 120.400 -0.241 0.000 2.283 290 K HA -0.038 4.282 4.320 -0.000 0.000 0.202 290 K C 1.546 178.083 176.600 -0.104 0.000 1.048 290 K CA 0.778 56.942 56.287 -0.204 0.000 0.948 290 K CB 0.054 32.408 32.500 -0.243 0.000 0.742 290 K HN 0.058 nan 8.250 nan 0.000 0.458 291 A N -0.162 122.608 122.820 -0.083 0.000 2.308 291 A HA 0.354 4.674 4.320 -0.000 0.000 0.217 291 A C 1.088 178.647 177.584 -0.042 0.000 1.216 291 A CA 0.700 52.704 52.037 -0.054 0.000 0.864 291 A CB 0.063 19.034 19.000 -0.049 0.000 0.902 291 A HN 0.289 nan 8.150 nan 0.000 0.499 292 G N -1.598 107.174 108.800 -0.046 0.000 2.164 292 G HA2 0.085 4.045 3.960 -0.000 0.000 0.212 292 G HA3 0.085 4.045 3.960 -0.000 0.000 0.212 292 G C 0.534 175.424 174.900 -0.017 0.000 1.031 292 G CA 0.249 45.331 45.100 -0.029 0.000 0.730 292 G HN 1.289 nan 8.290 nan 0.000 0.501 293 G N -1.297 107.492 108.800 -0.018 0.000 2.887 293 G HA2 0.840 4.800 3.960 -0.000 0.000 0.277 293 G HA3 0.840 4.800 3.960 -0.000 0.000 0.277 293 G C -0.397 174.501 174.900 -0.002 0.000 1.346 293 G CA -1.131 43.968 45.100 -0.001 0.000 1.058 293 G HN 0.664 nan 8.290 nan 0.000 0.535 294 L N -0.581 120.649 121.223 0.010 0.000 2.354 294 L HA 0.747 5.087 4.340 -0.000 0.000 0.264 294 L C -0.213 176.666 176.870 0.015 0.000 1.008 294 L CA -1.059 53.784 54.840 0.005 0.000 0.819 294 L CB 2.524 44.585 42.059 0.003 0.000 1.339 294 L HN 0.640 nan 8.230 nan 0.000 0.420 295 A N 1.066 123.892 122.820 0.010 0.000 2.499 295 A HA 0.671 4.991 4.320 -0.000 0.000 0.280 295 A C -0.711 176.873 177.584 0.001 0.000 1.135 295 A CA -0.361 51.689 52.037 0.021 0.000 0.744 295 A CB 1.619 20.639 19.000 0.032 0.000 1.213 295 A HN 0.556 nan 8.150 nan 0.000 0.434 296 T N 0.149 114.693 114.554 -0.017 0.000 2.901 296 T HA 0.568 4.918 4.350 -0.000 0.000 0.293 296 T C 1.282 175.935 174.700 -0.078 0.000 1.084 296 T CA 0.472 62.538 62.100 -0.056 0.000 1.008 296 T CB 1.472 70.286 68.868 -0.089 0.000 1.170 296 T HN 1.032 nan 8.240 nan 0.000 0.509 297 T N -0.539 113.949 114.554 -0.109 0.000 3.081 297 T HA 0.404 4.754 4.350 -0.000 0.000 0.255 297 T C 1.551 176.093 174.700 -0.263 0.000 1.113 297 T CA 1.051 63.075 62.100 -0.126 0.000 1.082 297 T CB -0.007 68.802 68.868 -0.099 0.000 0.939 297 T HN 1.350 nan 8.240 nan 0.000 0.506 298 G N 1.347 109.925 108.800 -0.370 0.000 2.436 298 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.204 298 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.204 298 G C 1.053 175.580 174.900 -0.623 0.000 1.026 298 G CA 0.182 44.796 45.100 -0.810 0.000 0.658 298 G HN 0.382 nan 8.290 nan 0.000 0.499 299 K N 0.988 121.179 120.400 -0.349 0.000 2.329 299 K HA 0.266 4.586 4.320 -0.000 0.000 0.198 299 K C 1.063 177.591 176.600 -0.120 0.000 1.085 299 K CA 1.398 57.568 56.287 -0.194 0.000 0.961 299 K CB 0.509 32.931 32.500 -0.132 0.000 0.971 299 K HN 0.797 nan 8.250 nan 0.000 0.502 300 E N -0.294 119.840 120.200 -0.110 0.000 2.446 300 E HA 0.606 4.956 4.350 -0.000 0.000 0.276 300 E C -1.185 175.380 176.600 -0.059 0.000 0.969 300 E CA -0.992 55.367 56.400 -0.068 0.000 0.800 300 E CB 1.620 31.292 29.700 -0.047 0.000 1.341 300 E HN -0.090 nan 8.360 nan 0.000 0.460 301 A N 0.979 123.778 122.820 -0.035 0.000 2.462 301 A HA 0.259 4.578 4.320 -0.000 0.000 0.243 301 A C 1.043 178.622 177.584 -0.009 0.000 1.076 301 A CA -0.309 51.716 52.037 -0.019 0.000 0.773 301 A CB 0.530 19.527 19.000 -0.005 0.000 1.010 301 A HN 0.464 nan 8.150 nan 0.000 0.493 302 V N 2.719 122.635 119.914 0.002 0.000 2.379 302 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 302 V C 2.217 178.331 176.094 0.034 0.000 1.044 302 V CA 1.830 64.138 62.300 0.013 0.000 1.036 302 V CB -0.875 30.963 31.823 0.024 0.000 0.664 302 V HN 0.811 nan 8.190 nan 0.000 0.453 303 L N -0.114 121.139 121.223 0.051 0.000 2.456 303 L HA -0.094 4.246 4.340 -0.000 0.000 0.224 303 L C 1.751 178.661 176.870 0.067 0.000 1.148 303 L CA 0.962 55.852 54.840 0.083 0.000 0.825 303 L CB -0.473 41.655 42.059 0.114 0.000 0.937 303 L HN 0.366 nan 8.230 nan 0.000 0.450 304 D N -0.132 120.290 120.400 0.037 0.000 2.354 304 D HA 0.178 4.818 4.640 -0.000 0.000 0.209 304 D C 0.960 177.267 176.300 0.011 0.000 1.015 304 D CA 0.203 54.218 54.000 0.024 0.000 0.867 304 D CB 0.522 41.330 40.800 0.014 0.000 0.933 304 D HN 0.220 nan 8.370 nan 0.000 0.520 305 I N 1.469 122.044 120.570 0.008 0.000 2.648 305 I HA -0.045 4.124 4.170 -0.000 0.000 0.284 305 I C 0.267 176.380 176.117 -0.007 0.000 1.153 305 I CA -0.035 61.263 61.300 -0.004 0.000 1.426 305 I CB 1.121 39.116 38.000 -0.008 0.000 1.381 305 I HN -0.358 nan 8.210 nan 0.000 0.571 306 V N 8.379 128.282 119.914 -0.018 0.000 2.350 306 V HA 0.283 4.402 4.120 -0.000 0.000 0.276 306 V C -1.774 174.300 176.094 -0.033 0.000 1.028 306 V CA -1.419 60.862 62.300 -0.031 0.000 0.860 306 V CB 1.190 32.993 31.823 -0.033 0.000 0.990 306 V HN 0.645 nan 8.190 nan 0.000 0.453 307 P HA 0.268 nan 4.420 nan 0.000 0.277 307 P C 0.211 177.485 177.300 -0.043 0.000 1.240 307 P CA -0.180 62.895 63.100 -0.042 0.000 0.798 307 P CB 1.357 33.029 31.700 -0.046 0.000 0.979 308 T N -3.127 111.405 114.554 -0.037 0.000 3.145 308 T HA 0.288 4.637 4.350 -0.000 0.000 0.281 308 T C -0.294 174.387 174.700 -0.032 0.000 1.003 308 T CA -0.202 61.878 62.100 -0.033 0.000 0.901 308 T CB -0.213 68.641 68.868 -0.023 0.000 1.112 308 T HN 0.380 nan 8.240 nan 0.000 0.535 309 D N 0.493 120.869 120.400 -0.039 0.000 2.878 309 D HA 0.258 4.898 4.640 -0.000 0.000 0.211 309 D C 1.044 177.300 176.300 -0.072 0.000 1.271 309 D CA -0.754 53.221 54.000 -0.042 0.000 0.845 309 D CB 1.307 42.099 40.800 -0.013 0.000 1.679 309 D HN 0.187 nan 8.370 nan 0.000 0.536 310 I N 0.662 121.155 120.570 -0.129 0.000 2.315 310 I HA -0.075 4.094 4.170 -0.000 0.000 0.248 310 I C 0.683 176.685 176.117 -0.192 0.000 1.117 310 I CA 0.992 62.180 61.300 -0.187 0.000 1.404 310 I CB -0.199 37.635 38.000 -0.277 0.000 1.071 310 I HN 0.304 nan 8.210 nan 0.000 0.419 311 H N 1.986 121.072 119.070 0.027 0.000 2.538 311 H HA 0.253 4.809 4.556 -0.000 0.000 0.286 311 H C 0.538 175.842 175.328 -0.039 0.000 1.035 311 H CA -0.214 55.850 56.048 0.027 0.000 1.169 311 H CB -0.428 29.376 29.762 0.071 0.000 1.417 311 H HN 0.584 nan 8.280 nan 0.000 0.567 312 Q N 1.458 121.267 119.800 0.016 0.000 2.428 312 Q HA 0.066 4.406 4.340 -0.000 0.000 0.276 312 Q C -0.158 175.813 176.000 -0.049 0.000 1.059 312 Q CA 0.091 55.885 55.803 -0.015 0.000 0.923 312 Q CB 0.848 29.565 28.738 -0.036 0.000 1.283 312 Q HN 0.321 nan 8.270 nan 0.000 0.447 313 R N 0.811 121.291 120.500 -0.034 0.000 2.782 313 R HA 0.856 5.196 4.340 -0.000 0.000 0.258 313 R C -1.267 175.009 176.300 -0.040 0.000 1.055 313 R CA -0.593 55.479 56.100 -0.047 0.000 1.065 313 R CB 1.890 32.172 30.300 -0.030 0.000 1.172 313 R HN 0.710 nan 8.270 nan 0.000 0.510 314 A N 1.452 124.249 122.820 -0.038 0.000 2.577 314 A HA 0.505 4.825 4.320 -0.000 0.000 0.297 314 A C -2.755 174.828 177.584 -0.002 0.000 1.060 314 A CA -1.430 50.594 52.037 -0.023 0.000 0.697 314 A CB 1.814 20.796 19.000 -0.029 0.000 1.281 314 A HN 0.437 nan 8.150 nan 0.000 0.402 315 P HA 0.628 nan 4.420 nan 0.000 0.276 315 P C -0.639 176.680 177.300 0.033 0.000 1.252 315 P CA -0.170 62.952 63.100 0.037 0.000 0.802 315 P CB 1.434 33.139 31.700 0.009 0.000 1.035 316 I N 0.314 120.925 120.570 0.069 0.000 2.787 316 I HA 0.418 4.588 4.170 -0.000 0.000 0.294 316 I C -1.575 174.588 176.117 0.077 0.000 1.365 316 I CA -0.957 60.389 61.300 0.077 0.000 1.029 316 I CB 1.635 39.713 38.000 0.131 0.000 1.313 316 I HN 0.190 nan 8.210 nan 0.000 0.431 317 I N 7.691 128.290 120.570 0.049 0.000 2.569 317 I HA 0.518 4.688 4.170 -0.000 0.000 0.290 317 I C -1.418 174.748 176.117 0.082 0.000 1.088 317 I CA -0.611 60.710 61.300 0.035 0.000 1.047 317 I CB 2.018 39.990 38.000 -0.046 0.000 1.237 317 I HN 0.397 nan 8.210 nan 0.000 0.421 318 L N 3.943 125.258 121.223 0.154 0.000 2.568 318 L HA 1.151 5.491 4.340 -0.000 0.000 0.257 318 L C -0.261 176.697 176.870 0.147 0.000 1.024 318 L CA -0.285 54.636 54.840 0.135 0.000 0.854 318 L CB 1.730 43.878 42.059 0.148 0.000 1.460 318 L HN 0.767 nan 8.230 nan 0.000 0.409 319 G N -0.661 108.199 108.800 0.099 0.000 2.339 319 G HA2 0.281 4.241 3.960 -0.000 0.000 0.275 319 G HA3 0.281 4.241 3.960 -0.000 0.000 0.275 319 G C -1.256 173.687 174.900 0.072 0.000 1.323 319 G CA -0.404 44.758 45.100 0.102 0.000 0.927 319 G HN 0.827 nan 8.290 nan 0.000 0.486 320 S N 2.664 118.415 115.700 0.084 0.000 2.558 320 S HA 0.277 4.747 4.470 -0.000 0.000 0.291 320 S C -0.652 173.987 174.600 0.065 0.000 1.306 320 S CA 0.242 58.484 58.200 0.070 0.000 1.056 320 S CB 1.498 64.751 63.200 0.089 0.000 0.836 320 S HN 0.581 nan 8.310 nan 0.000 0.504 321 P HA -0.169 nan 4.420 nan 0.000 0.215 321 P C 0.803 178.132 177.300 0.049 0.000 1.157 321 P CA 1.313 64.436 63.100 0.037 0.000 0.868 321 P CB 0.121 31.836 31.700 0.026 0.000 0.788 322 E N -0.431 119.808 120.200 0.065 0.000 2.268 322 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 322 E C 1.574 178.236 176.600 0.104 0.000 0.995 322 E CA 0.765 57.212 56.400 0.078 0.000 0.836 322 E CB -0.309 29.441 29.700 0.083 0.000 0.763 322 E HN 0.372 nan 8.360 nan 0.000 0.491 323 D N 0.267 120.744 120.400 0.129 0.000 2.197 323 D HA -0.055 4.585 4.640 -0.000 0.000 0.212 323 D C 2.159 178.481 176.300 0.036 0.000 0.963 323 D CA 0.601 54.702 54.000 0.169 0.000 0.864 323 D CB 0.039 41.005 40.800 0.277 0.000 1.009 323 D HN 0.006 nan 8.370 nan 0.000 0.479 324 V N 1.488 121.410 119.914 0.013 0.000 2.407 324 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 324 V C 2.483 178.547 176.094 -0.050 0.000 1.055 324 V CA 1.740 64.010 62.300 -0.050 0.000 1.049 324 V CB -0.791 31.024 31.823 -0.013 0.000 0.662 324 V HN 0.200 nan 8.190 nan 0.000 0.455 325 T N -0.379 114.173 114.554 -0.004 0.000 2.674 325 T HA -0.243 4.107 4.350 -0.000 0.000 0.265 325 T C 1.886 176.594 174.700 0.013 0.000 1.039 325 T CA 1.757 63.862 62.100 0.008 0.000 1.150 325 T CB -0.263 68.620 68.868 0.025 0.000 0.864 325 T HN 0.658 nan 8.240 nan 0.000 0.427 326 E N 0.338 120.559 120.200 0.035 0.000 2.219 326 E HA -0.174 4.176 4.350 -0.000 0.000 0.198 326 E C 1.997 178.616 176.600 0.030 0.000 0.998 326 E CA 0.851 57.297 56.400 0.076 0.000 0.818 326 E CB -0.123 29.679 29.700 0.170 0.000 0.741 326 E HN 0.307 nan 8.360 nan 0.000 0.477 327 L N 0.198 121.326 121.223 -0.157 0.000 2.249 327 L HA 0.066 4.406 4.340 -0.000 0.000 0.207 327 L C 1.930 178.802 176.870 0.003 0.000 1.090 327 L CA 1.020 55.693 54.840 -0.279 0.000 0.802 327 L CB -0.165 41.473 42.059 -0.702 0.000 0.947 327 L HN 0.194 nan 8.230 nan 0.000 0.453 328 L N -0.534 120.704 121.223 0.025 0.000 2.083 328 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 328 L C 2.450 179.385 176.870 0.108 0.000 1.083 328 L CA 1.363 56.255 54.840 0.086 0.000 0.752 328 L CB -0.326 41.741 42.059 0.013 0.000 0.899 328 L HN 0.377 nan 8.230 nan 0.000 0.433 329 E N 0.231 120.472 120.200 0.068 0.000 2.051 329 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 329 E C 2.201 178.855 176.600 0.090 0.000 0.991 329 E CA 1.307 57.748 56.400 0.070 0.000 0.799 329 E CB -0.122 29.611 29.700 0.055 0.000 0.748 329 E HN 0.506 nan 8.360 nan 0.000 0.449 330 I N 0.184 120.796 120.570 0.071 0.000 2.361 330 I HA -0.270 3.900 4.170 -0.000 0.000 0.251 330 I C 1.951 178.077 176.117 0.015 0.000 1.133 330 I CA 1.065 62.392 61.300 0.044 0.000 1.413 330 I CB -0.234 37.743 38.000 -0.039 0.000 1.073 330 I HN 0.113 nan 8.210 nan 0.000 0.424 331 Y N 1.084 121.376 120.300 -0.014 0.000 2.263 331 Y HA -0.202 4.348 4.550 -0.000 0.000 0.292 331 Y C 2.708 178.633 175.900 0.042 0.000 1.130 331 Y CA 1.362 59.449 58.100 -0.022 0.000 1.179 331 Y CB -0.288 38.139 38.460 -0.053 0.000 0.998 331 Y HN 0.163 nan 8.280 nan 0.000 0.532 332 Q N -0.056 119.864 119.800 0.199 0.000 2.167 332 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 332 Q C 2.185 178.253 176.000 0.113 0.000 0.970 332 Q CA 1.491 57.370 55.803 0.127 0.000 0.855 332 Q CB -0.117 28.672 28.738 0.085 0.000 0.911 332 Q HN 0.352 nan 8.270 nan 0.000 0.438 333 K N 0.068 120.548 120.400 0.133 0.000 2.148 333 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 333 K C 1.237 177.862 176.600 0.042 0.000 1.050 333 K CA 1.169 57.507 56.287 0.085 0.000 0.942 333 K CB 0.120 32.678 32.500 0.097 0.000 0.724 333 K HN 0.418 nan 8.250 nan 0.000 0.446 334 H N -0.788 118.283 119.070 0.002 0.000 2.622 334 H HA 0.216 4.772 4.556 -0.000 0.000 0.269 334 H C 0.115 175.459 175.328 0.025 0.000 0.977 334 H CA -0.057 55.990 56.048 -0.001 0.000 1.179 334 H CB 0.586 30.329 29.762 -0.032 0.000 1.458 334 H HN 0.159 nan 8.280 nan 0.000 0.531 335 A N 1.792 124.712 122.820 0.167 0.000 2.548 335 A HA 0.418 4.738 4.320 -0.000 0.000 0.247 335 A C 0.530 178.158 177.584 0.073 0.000 1.067 335 A CA 0.794 52.903 52.037 0.119 0.000 0.757 335 A CB -0.058 19.005 19.000 0.104 0.000 0.996 335 A HN 0.512 nan 8.150 nan 0.000 0.504 336 A N 3.235 126.093 122.820 0.063 0.000 4.367 336 A HA 0.810 5.130 4.320 -0.000 0.000 0.174 336 A C -0.100 177.505 177.584 0.034 0.000 0.690 336 A CA -0.297 51.764 52.037 0.040 0.000 0.856 336 A CB 0.552 19.573 19.000 0.036 0.000 1.848 336 A HN 0.700 nan 8.150 nan 0.000 0.887 337 K N 0.000 120.417 120.400 0.028 0.000 2.780 337 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 337 K CA 0.000 56.301 56.287 0.023 0.000 0.838 337 K CB 0.000 32.510 32.500 0.016 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543