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 2quv_1_C DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSGQAGX DATA SEQUENCE XXXXXXXXSN HAY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.212 177.300 -0.147 0.000 1.155 1 P CA 0.000 63.108 63.100 0.013 0.000 0.800 1 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 2 H N 0.467 119.524 119.070 -0.022 0.000 2.489 2 H HA 0.573 5.128 4.556 -0.001 0.000 0.343 2 H C -0.114 175.065 175.328 -0.249 0.000 1.086 2 H CA -0.291 55.683 56.048 -0.124 0.000 1.198 2 H CB 1.951 31.644 29.762 -0.115 0.000 1.490 2 H HN -0.070 nan 8.280 nan 0.000 0.504 3 S N 2.577 118.136 115.700 -0.235 0.000 2.548 3 S HA 0.124 4.593 4.470 -0.001 0.000 0.277 3 S C -0.527 173.770 174.600 -0.506 0.000 1.315 3 S CA -0.422 57.613 58.200 -0.275 0.000 1.050 3 S CB 0.129 63.225 63.200 -0.173 0.000 0.918 3 S HN 0.670 nan 8.310 nan 0.000 0.497 4 H N 4.124 123.125 119.070 -0.115 0.000 2.448 4 H HA 0.280 4.836 4.556 0.000 0.000 0.237 4 H C -2.436 172.824 175.328 -0.113 0.000 1.391 4 H CA -1.508 54.484 56.048 -0.093 0.000 1.477 4 H CB 0.141 29.849 29.762 -0.090 0.000 1.520 4 H HN 0.533 nan 8.280 nan 0.000 0.502 5 P HA -0.096 nan 4.420 nan 0.000 0.255 5 P C 0.811 178.099 177.300 -0.020 0.000 1.141 5 P CA 0.317 63.393 63.100 -0.040 0.000 0.767 5 P CB 0.648 32.323 31.700 -0.042 0.000 0.726 6 A N 4.130 126.938 122.820 -0.020 0.000 2.021 6 A HA 0.108 4.427 4.320 -0.001 0.000 0.216 6 A C 0.685 178.257 177.584 -0.019 0.000 1.163 6 A CA 0.923 52.961 52.037 0.002 0.000 0.676 6 A CB -0.106 18.920 19.000 0.043 0.000 0.818 6 A HN 0.500 nan 8.150 nan 0.000 0.453 7 L N -0.185 121.006 121.223 -0.053 0.000 2.388 7 L HA 0.415 4.755 4.340 -0.001 0.000 0.264 7 L C 0.207 177.013 176.870 -0.107 0.000 0.998 7 L CA -0.831 53.954 54.840 -0.092 0.000 0.817 7 L CB 2.363 44.323 42.059 -0.164 0.000 1.338 7 L HN 0.220 nan 8.230 nan 0.000 0.414 8 T N -2.257 112.241 114.554 -0.093 0.000 2.847 8 T HA 0.348 4.698 4.350 -0.001 0.000 0.279 8 T C -2.094 172.541 174.700 -0.110 0.000 0.984 8 T CA -1.773 60.278 62.100 -0.081 0.000 0.988 8 T CB 1.488 70.324 68.868 -0.053 0.000 1.040 8 T HN 0.298 nan 8.240 nan 0.000 0.528 9 P HA -0.065 nan 4.420 nan 0.000 0.216 9 P C 1.154 178.410 177.300 -0.073 0.000 1.150 9 P CA 1.013 64.063 63.100 -0.083 0.000 0.837 9 P CB 0.060 31.730 31.700 -0.050 0.000 0.786 10 E N -0.628 119.539 120.200 -0.055 0.000 2.072 10 E HA -0.151 4.199 4.350 -0.001 0.000 0.190 10 E C 2.135 178.710 176.600 -0.042 0.000 0.982 10 E CA 1.117 57.495 56.400 -0.037 0.000 0.803 10 E CB -0.836 28.849 29.700 -0.025 0.000 0.755 10 E HN 0.381 nan 8.360 nan 0.000 0.453 11 Q N 0.419 120.182 119.800 -0.062 0.000 2.119 11 Q HA -0.096 4.243 4.340 -0.001 0.000 0.201 11 Q C 2.007 177.951 176.000 -0.092 0.000 0.972 11 Q CA 1.128 56.894 55.803 -0.061 0.000 0.847 11 Q CB -0.093 28.604 28.738 -0.068 0.000 0.903 11 Q HN 0.181 nan 8.270 nan 0.000 0.433 12 K N 0.943 121.219 120.400 -0.206 0.000 2.026 12 K HA -0.164 4.155 4.320 -0.001 0.000 0.208 12 K C 2.097 178.685 176.600 -0.020 0.000 1.048 12 K CA 1.100 57.165 56.287 -0.370 0.000 0.929 12 K CB -0.090 32.015 32.500 -0.659 0.000 0.713 12 K HN 0.024 nan 8.250 nan 0.000 0.439 13 K N 1.571 121.964 120.400 -0.012 0.000 2.020 13 K HA -0.267 4.052 4.320 -0.001 0.000 0.212 13 K C 2.157 178.798 176.600 0.068 0.000 1.050 13 K CA 1.988 58.302 56.287 0.044 0.000 0.929 13 K CB -0.040 32.467 32.500 0.011 0.000 0.714 13 K HN 0.165 nan 8.250 nan 0.000 0.443 14 E N 0.533 120.761 120.200 0.046 0.000 2.058 14 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 14 E C 2.092 178.749 176.600 0.094 0.000 0.997 14 E CA 1.408 57.842 56.400 0.057 0.000 0.801 14 E CB -0.125 29.599 29.700 0.039 0.000 0.746 14 E HN 0.362 nan 8.360 nan 0.000 0.450 15 L N 0.427 121.723 121.223 0.121 0.000 2.046 15 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 15 L C 2.849 179.837 176.870 0.196 0.000 1.077 15 L CA 1.245 56.184 54.840 0.165 0.000 0.747 15 L CB -0.492 41.701 42.059 0.223 0.000 0.896 15 L HN 0.190 nan 8.230 nan 0.000 0.432 16 S N -0.354 115.507 115.700 0.268 0.000 2.368 16 S HA -0.189 4.280 4.470 -0.001 0.000 0.224 16 S C 1.636 176.425 174.600 0.314 0.000 1.029 16 S CA 1.485 59.859 58.200 0.291 0.000 0.988 16 S CB -0.198 63.191 63.200 0.314 0.000 0.838 16 S HN 0.387 nan 8.310 nan 0.000 0.462 17 D N 1.382 121.885 120.400 0.172 0.000 2.117 17 D HA -0.056 4.583 4.640 -0.001 0.000 0.197 17 D C 1.900 178.275 176.300 0.125 0.000 0.987 17 D CA 1.179 55.248 54.000 0.114 0.000 0.829 17 D CB -0.425 40.409 40.800 0.057 0.000 0.961 17 D HN 0.465 nan 8.370 nan 0.000 0.460 18 I N 1.154 121.787 120.570 0.106 0.000 2.142 18 I HA -0.263 3.906 4.170 -0.001 0.000 0.240 18 I C 2.519 178.655 176.117 0.032 0.000 1.078 18 I CA 1.090 62.436 61.300 0.077 0.000 1.343 18 I CB -0.320 37.736 38.000 0.094 0.000 1.046 18 I HN -0.072 nan 8.210 nan 0.000 0.405 19 A N 0.309 123.142 122.820 0.022 0.000 1.908 19 A HA -0.283 4.037 4.320 -0.001 0.000 0.218 19 A C 2.059 179.555 177.584 -0.146 0.000 1.181 19 A CA 2.037 54.014 52.037 -0.099 0.000 0.627 19 A CB -1.114 17.808 19.000 -0.130 0.000 0.818 19 A HN 0.461 nan 8.150 nan 0.000 0.445 20 H N -0.834 118.205 119.070 -0.053 0.000 2.389 20 H HA 0.002 4.557 4.556 -0.002 0.000 0.299 20 H C 2.359 177.650 175.328 -0.061 0.000 1.081 20 H CA 1.629 57.647 56.048 -0.051 0.000 1.345 20 H CB -0.034 29.712 29.762 -0.027 0.000 1.393 20 H HN 0.398 nan 8.280 nan 0.000 0.520 21 R N 0.148 120.688 120.500 0.067 0.000 2.081 21 R HA -0.101 4.238 4.340 -0.001 0.000 0.235 21 R C 2.206 178.473 176.300 -0.054 0.000 1.131 21 R CA 1.458 57.566 56.100 0.013 0.000 0.960 21 R CB -0.333 29.979 30.300 0.021 0.000 0.856 21 R HN 0.351 nan 8.270 nan 0.000 0.436 22 I N 0.777 121.277 120.570 -0.117 0.000 2.286 22 I HA -0.198 3.972 4.170 -0.001 0.000 0.248 22 I C 1.764 177.742 176.117 -0.232 0.000 1.115 22 I CA 1.207 62.372 61.300 -0.226 0.000 1.392 22 I CB -0.033 37.725 38.000 -0.405 0.000 1.065 22 I HN 0.043 nan 8.210 nan 0.000 0.418 23 V N -1.636 118.161 119.914 -0.195 0.000 3.177 23 V HA 0.531 4.650 4.120 -0.001 0.000 0.342 23 V C 0.885 176.918 176.094 -0.102 0.000 1.379 23 V CA -0.717 61.472 62.300 -0.185 0.000 1.191 23 V CB -1.046 30.656 31.823 -0.201 0.000 1.167 23 V HN 0.160 nan 8.190 nan 0.000 0.471 24 A N 1.479 124.261 122.820 -0.064 0.000 2.547 24 A HA 0.424 4.744 4.320 -0.001 0.000 0.233 24 A C -1.933 175.639 177.584 -0.020 0.000 1.067 24 A CA -0.598 51.429 52.037 -0.017 0.000 0.763 24 A CB -0.718 18.278 19.000 -0.007 0.000 1.007 24 A HN 0.482 nan 8.150 nan 0.000 0.506 25 P HA 0.132 nan 4.420 nan 0.000 0.259 25 P C 1.036 178.345 177.300 0.015 0.000 1.163 25 P CA 2.237 65.344 63.100 0.011 0.000 0.760 25 P CB 0.228 31.937 31.700 0.016 0.000 0.762 26 G N 2.141 110.960 108.800 0.031 0.000 2.179 26 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.260 26 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.260 26 G C 0.050 174.989 174.900 0.065 0.000 0.977 26 G CA -0.052 45.082 45.100 0.056 0.000 0.641 26 G HN 0.535 nan 8.290 nan 0.000 0.533 27 K N 0.154 120.550 120.400 -0.006 0.000 2.118 27 K HA 0.670 4.989 4.320 -0.001 0.000 0.254 27 K C 0.501 176.907 176.600 -0.324 0.000 0.961 27 K CA -0.138 56.101 56.287 -0.080 0.000 0.876 27 K CB 1.993 34.437 32.500 -0.094 0.000 1.077 27 K HN 0.372 nan 8.250 nan 0.000 0.440 28 G N 1.071 109.483 108.800 -0.646 0.000 2.827 28 G HA2 0.628 4.587 3.960 -0.001 0.000 0.296 28 G HA3 0.628 4.587 3.960 -0.001 0.000 0.296 28 G C -1.246 173.082 174.900 -0.953 0.000 1.362 28 G CA -0.803 43.329 45.100 -1.613 0.000 0.809 28 G HN 0.444 nan 8.290 nan 0.000 0.522 29 I N 0.210 120.258 120.570 -0.869 0.000 2.530 29 I HA 0.372 4.542 4.170 -0.001 0.000 0.297 29 I C -0.923 175.210 176.117 0.027 0.000 1.011 29 I CA -0.833 60.304 61.300 -0.272 0.000 1.107 29 I CB 2.145 40.021 38.000 -0.207 0.000 1.285 29 I HN 0.292 nan 8.210 nan 0.000 0.436 30 L N 6.361 127.657 121.223 0.123 0.000 2.255 30 L HA 0.584 4.923 4.340 -0.001 0.000 0.289 30 L C 0.151 177.096 176.870 0.124 0.000 1.046 30 L CA -0.134 54.817 54.840 0.185 0.000 0.816 30 L CB 0.893 43.046 42.059 0.157 0.000 1.197 30 L HN 0.673 nan 8.230 nan 0.000 0.427 31 A N 4.990 127.899 122.820 0.148 0.000 2.666 31 A HA 0.651 4.970 4.320 -0.001 0.000 0.312 31 A C 0.674 178.294 177.584 0.061 0.000 1.471 31 A CA 0.200 52.306 52.037 0.115 0.000 1.134 31 A CB -0.267 18.821 19.000 0.147 0.000 1.129 31 A HN 1.089 nan 8.150 nan 0.000 0.539 32 A N 2.718 125.546 122.820 0.013 0.000 2.637 32 A HA 0.335 4.654 4.320 -0.001 0.000 0.293 32 A C 0.554 178.136 177.584 -0.003 0.000 1.216 32 A CA 0.207 52.219 52.037 -0.041 0.000 0.956 32 A CB -0.021 18.886 19.000 -0.155 0.000 1.174 32 A HN 0.712 nan 8.150 nan 0.000 0.525 33 D N -0.122 120.303 120.400 0.040 0.000 2.460 33 D HA 0.082 4.722 4.640 -0.001 0.000 0.229 33 D C -0.509 175.838 176.300 0.078 0.000 1.170 33 D CA -0.141 53.917 54.000 0.098 0.000 0.827 33 D CB -0.124 40.731 40.800 0.092 0.000 0.973 33 D HN 0.320 nan 8.370 nan 0.000 0.496 34 E N 1.010 121.207 120.200 -0.004 0.000 2.417 34 E HA 0.133 4.482 4.350 -0.001 0.000 0.261 34 E C 0.620 177.004 176.600 -0.361 0.000 1.000 34 E CA -0.131 56.211 56.400 -0.097 0.000 0.919 34 E CB 0.746 30.415 29.700 -0.052 0.000 0.955 34 E HN 0.294 nan 8.360 nan 0.000 0.455 35 S N 1.687 117.097 115.700 -0.482 0.000 2.608 35 S HA 0.047 4.516 4.470 -0.001 0.000 0.261 35 S C 1.010 175.195 174.600 -0.691 0.000 1.314 35 S CA -0.453 57.110 58.200 -1.062 0.000 0.992 35 S CB 0.943 63.867 63.200 -0.460 0.000 0.935 35 S HN 0.513 nan 8.310 nan 0.000 0.564 36 T N 0.911 115.071 114.554 -0.657 0.000 2.897 36 T HA -0.001 4.349 4.350 -0.001 0.000 0.271 36 T C 1.862 176.470 174.700 -0.153 0.000 1.084 36 T CA 1.444 63.385 62.100 -0.265 0.000 1.123 36 T CB -0.937 67.872 68.868 -0.099 0.000 0.865 36 T HN 0.844 nan 8.240 nan 0.000 0.496 37 G N 0.757 109.464 108.800 -0.155 0.000 2.396 37 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.214 37 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.214 37 G C 1.784 176.635 174.900 -0.082 0.000 1.166 37 G CA 0.564 45.610 45.100 -0.090 0.000 0.793 37 G HN 0.503 nan 8.290 nan 0.000 0.533 38 S N 0.091 115.729 115.700 -0.103 0.000 2.446 38 S HA 0.035 4.504 4.470 -0.001 0.000 0.225 38 S C 1.984 176.547 174.600 -0.062 0.000 1.016 38 S CA 0.004 58.162 58.200 -0.071 0.000 0.943 38 S CB 0.058 63.219 63.200 -0.064 0.000 0.786 38 S HN 0.232 nan 8.310 nan 0.000 0.508 39 I N 2.164 122.682 120.570 -0.085 0.000 2.830 39 I HA 0.028 4.197 4.170 -0.001 0.000 0.263 39 I C 2.054 178.148 176.117 -0.037 0.000 1.230 39 I CA 0.163 61.434 61.300 -0.049 0.000 1.480 39 I CB -0.500 37.468 38.000 -0.054 0.000 1.095 39 I HN 0.199 nan 8.210 nan 0.000 0.455 40 A N 0.199 122.992 122.820 -0.045 0.000 1.897 40 A HA -0.178 4.141 4.320 -0.001 0.000 0.215 40 A C 2.291 179.853 177.584 -0.036 0.000 1.181 40 A CA 1.494 53.511 52.037 -0.034 0.000 0.620 40 A CB -0.429 18.551 19.000 -0.033 0.000 0.821 40 A HN 0.425 nan 8.150 nan 0.000 0.443 41 K N -0.608 119.771 120.400 -0.036 0.000 2.057 41 K HA -0.085 4.234 4.320 -0.001 0.000 0.206 41 K C 2.217 178.795 176.600 -0.037 0.000 1.050 41 K CA 1.091 57.359 56.287 -0.033 0.000 0.935 41 K CB -0.173 32.311 32.500 -0.026 0.000 0.715 41 K HN 0.192 nan 8.250 nan 0.000 0.439 42 R N 1.205 121.682 120.500 -0.039 0.000 2.070 42 R HA -0.068 4.271 4.340 -0.001 0.000 0.233 42 R C 2.365 178.617 176.300 -0.080 0.000 1.137 42 R CA 1.312 57.381 56.100 -0.052 0.000 0.945 42 R CB -0.995 29.275 30.300 -0.051 0.000 0.845 42 R HN 0.257 nan 8.270 nan 0.000 0.430 43 L N 0.764 121.942 121.223 -0.076 0.000 2.141 43 L HA -0.147 4.192 4.340 -0.001 0.000 0.209 43 L C 2.795 179.609 176.870 -0.093 0.000 1.094 43 L CA 1.190 55.978 54.840 -0.087 0.000 0.763 43 L CB -0.484 41.548 42.059 -0.044 0.000 0.908 43 L HN 0.297 nan 8.230 nan 0.000 0.437 44 Q N 0.282 120.041 119.800 -0.068 0.000 2.119 44 Q HA -0.196 4.143 4.340 -0.001 0.000 0.201 44 Q C 2.336 178.296 176.000 -0.067 0.000 0.972 44 Q CA 1.877 57.642 55.803 -0.063 0.000 0.847 44 Q CB 0.044 28.754 28.738 -0.046 0.000 0.903 44 Q HN 0.572 nan 8.270 nan 0.000 0.433 45 S N 0.432 116.096 115.700 -0.061 0.000 2.465 45 S HA -0.135 4.334 4.470 -0.001 0.000 0.241 45 S C 1.564 176.123 174.600 -0.068 0.000 1.000 45 S CA 1.157 59.324 58.200 -0.054 0.000 0.964 45 S CB -0.541 62.634 63.200 -0.041 0.000 0.763 45 S HN 0.597 nan 8.310 nan 0.000 0.512 46 I N -3.367 117.143 120.570 -0.100 0.000 3.833 46 I HA 0.577 4.746 4.170 -0.001 0.000 0.328 46 I C 0.728 176.745 176.117 -0.167 0.000 1.554 46 I CA -0.349 60.872 61.300 -0.132 0.000 1.116 46 I CB -0.167 37.733 38.000 -0.167 0.000 1.182 46 I HN 0.178 nan 8.210 nan 0.000 0.459 47 G N 2.199 110.921 108.800 -0.130 0.000 2.363 47 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.286 47 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.286 47 G C -0.170 174.628 174.900 -0.170 0.000 0.975 47 G CA 0.670 45.694 45.100 -0.127 0.000 1.309 47 G HN 0.516 nan 8.290 nan 0.000 0.491 48 T N 0.593 115.047 114.554 -0.167 0.000 2.949 48 T HA 0.365 4.714 4.350 -0.001 0.000 0.300 48 T C 0.038 174.677 174.700 -0.102 0.000 0.988 48 T CA -0.583 61.403 62.100 -0.190 0.000 0.993 48 T CB 1.763 70.442 68.868 -0.316 0.000 0.984 48 T HN 0.556 nan 8.240 nan 0.000 0.442 49 E N 2.780 122.934 120.200 -0.076 0.000 2.558 49 E HA -0.071 4.278 4.350 -0.001 0.000 0.255 49 E C 0.208 176.806 176.600 -0.003 0.000 0.968 49 E CA -0.097 56.283 56.400 -0.035 0.000 0.939 49 E CB 0.325 30.009 29.700 -0.026 0.000 0.921 49 E HN 0.418 nan 8.360 nan 0.000 0.477 50 N N 3.955 122.657 118.700 0.004 0.000 2.819 50 N HA -0.002 4.737 4.740 -0.001 0.000 0.284 50 N C -1.221 174.316 175.510 0.045 0.000 1.196 50 N CA -0.038 53.029 53.050 0.028 0.000 1.114 50 N CB 0.117 38.610 38.487 0.011 0.000 1.437 50 N HN 0.424 nan 8.380 nan 0.000 0.518 51 T N -1.604 112.990 114.554 0.067 0.000 2.952 51 T HA 0.252 4.601 4.350 -0.001 0.000 0.286 51 T C 0.978 175.743 174.700 0.109 0.000 1.024 51 T CA -0.820 61.325 62.100 0.075 0.000 1.029 51 T CB 1.701 70.609 68.868 0.067 0.000 1.094 51 T HN 0.365 nan 8.240 nan 0.000 0.515 52 E N -0.003 120.262 120.200 0.108 0.000 2.110 52 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 52 E C 1.736 178.432 176.600 0.161 0.000 0.988 52 E CA 0.978 57.459 56.400 0.135 0.000 0.804 52 E CB 0.039 29.813 29.700 0.122 0.000 0.745 52 E HN 0.674 nan 8.360 nan 0.000 0.458 53 E N 0.827 121.115 120.200 0.146 0.000 2.077 53 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 53 E C 1.821 178.568 176.600 0.245 0.000 0.989 53 E CA 0.764 57.267 56.400 0.172 0.000 0.800 53 E CB -0.234 29.542 29.700 0.127 0.000 0.746 53 E HN 0.286 nan 8.360 nan 0.000 0.452 54 N N 0.570 119.413 118.700 0.237 0.000 2.120 54 N HA -0.115 4.624 4.740 -0.001 0.000 0.188 54 N C 1.899 177.651 175.510 0.403 0.000 1.024 54 N CA 0.789 54.053 53.050 0.356 0.000 0.852 54 N CB -0.261 38.398 38.487 0.287 0.000 1.003 54 N HN 0.179 nan 8.380 nan 0.000 0.424 55 R N 0.793 121.467 120.500 0.290 0.000 2.081 55 R HA -0.041 4.298 4.340 -0.001 0.000 0.235 55 R C 2.315 178.767 176.300 0.253 0.000 1.131 55 R CA 0.864 57.124 56.100 0.268 0.000 0.960 55 R CB -0.204 30.215 30.300 0.199 0.000 0.856 55 R HN 0.246 nan 8.270 nan 0.000 0.436 56 R N 0.236 120.898 120.500 0.269 0.000 2.070 56 R HA -0.163 4.176 4.340 -0.001 0.000 0.233 56 R C 2.135 178.591 176.300 0.260 0.000 1.137 56 R CA 1.592 57.877 56.100 0.308 0.000 0.945 56 R CB -0.381 30.091 30.300 0.287 0.000 0.845 56 R HN 0.142 nan 8.270 nan 0.000 0.430 57 F N 0.456 120.484 119.950 0.129 0.000 2.126 57 F HA -0.283 4.243 4.527 -0.002 0.000 0.299 57 F C 2.092 177.785 175.800 -0.177 0.000 1.096 57 F CA 1.750 59.772 58.000 0.036 0.000 1.255 57 F CB -0.485 38.583 39.000 0.112 0.000 0.997 57 F HN 0.134 nan 8.300 nan 0.000 0.479 58 Y N 0.962 121.116 120.300 -0.244 0.000 2.163 58 Y HA -0.156 4.393 4.550 -0.002 0.000 0.288 58 Y C 2.438 178.058 175.900 -0.468 0.000 1.136 58 Y CA 1.687 59.433 58.100 -0.590 0.000 1.147 58 Y CB -0.661 37.577 38.460 -0.370 0.000 0.987 58 Y HN -0.136 nan 8.280 nan 0.000 0.509 59 R N 0.571 120.790 120.500 -0.468 0.000 2.096 59 R HA -0.159 4.181 4.340 -0.001 0.000 0.235 59 R C 2.415 178.252 176.300 -0.771 0.000 1.127 59 R CA 1.657 57.363 56.100 -0.657 0.000 0.968 59 R CB -0.903 29.105 30.300 -0.487 0.000 0.861 59 R HN 0.623 nan 8.270 nan 0.000 0.440 60 Q N 0.292 119.746 119.800 -0.577 0.000 2.124 60 Q HA -0.142 4.197 4.340 -0.001 0.000 0.202 60 Q C 1.983 177.685 176.000 -0.496 0.000 0.977 60 Q CA 1.492 57.036 55.803 -0.432 0.000 0.850 60 Q CB -0.196 28.483 28.738 -0.099 0.000 0.901 60 Q HN 0.435 nan 8.270 nan 0.000 0.429 61 L N 0.216 121.049 121.223 -0.651 0.000 2.042 61 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 61 L C 2.089 178.675 176.870 -0.475 0.000 1.076 61 L CA 1.311 55.794 54.840 -0.595 0.000 0.749 61 L CB -0.128 41.514 42.059 -0.696 0.000 0.893 61 L HN 0.342 nan 8.230 nan 0.000 0.432 62 L N -0.796 120.041 121.223 -0.642 0.000 2.095 62 L HA -0.167 4.172 4.340 -0.001 0.000 0.204 62 L C 2.473 179.087 176.870 -0.425 0.000 1.080 62 L CA 0.811 55.222 54.840 -0.715 0.000 0.759 62 L CB -0.428 41.037 42.059 -0.991 0.000 0.914 62 L HN 0.283 nan 8.230 nan 0.000 0.439 63 L N -0.360 120.604 121.223 -0.431 0.000 2.141 63 L HA -0.113 4.226 4.340 -0.001 0.000 0.209 63 L C 2.125 178.912 176.870 -0.137 0.000 1.094 63 L CA 1.560 56.228 54.840 -0.286 0.000 0.763 63 L CB -0.845 40.949 42.059 -0.442 0.000 0.908 63 L HN 0.422 nan 8.230 nan 0.000 0.437 64 T N -2.678 111.790 114.554 -0.144 0.000 3.244 64 T HA 0.476 4.825 4.350 -0.001 0.000 0.254 64 T C 0.650 175.330 174.700 -0.033 0.000 1.024 64 T CA -0.147 61.914 62.100 -0.066 0.000 0.920 64 T CB -0.080 68.749 68.868 -0.065 0.000 1.042 64 T HN 0.170 nan 8.240 nan 0.000 0.572 65 A N 2.491 125.316 122.820 0.009 0.000 2.466 65 A HA 0.421 4.740 4.320 -0.001 0.000 0.238 65 A C 0.519 178.120 177.584 0.029 0.000 1.074 65 A CA -0.440 51.631 52.037 0.056 0.000 0.774 65 A CB -0.296 18.822 19.000 0.197 0.000 1.015 65 A HN 0.786 nan 8.150 nan 0.000 0.498 66 D N 0.719 121.128 120.400 0.014 0.000 2.406 66 D HA -0.002 4.638 4.640 -0.001 0.000 0.234 66 D C 0.091 176.390 176.300 -0.001 0.000 1.196 66 D CA 0.072 54.075 54.000 0.004 0.000 0.881 66 D CB 0.411 41.212 40.800 0.002 0.000 1.205 66 D HN 0.448 nan 8.370 nan 0.000 0.453 67 D N 0.331 120.731 120.400 -0.000 0.000 2.397 67 D HA -0.174 4.465 4.640 -0.001 0.000 0.219 67 D C 1.649 177.943 176.300 -0.010 0.000 0.975 67 D CA 0.669 54.668 54.000 -0.002 0.000 0.940 67 D CB -0.099 40.702 40.800 0.001 0.000 0.884 67 D HN 0.466 nan 8.370 nan 0.000 0.505 68 R N 0.148 120.636 120.500 -0.020 0.000 2.120 68 R HA -0.093 4.246 4.340 -0.001 0.000 0.234 68 R C 2.362 178.635 176.300 -0.045 0.000 1.123 68 R CA 1.035 57.116 56.100 -0.031 0.000 0.975 68 R CB -0.141 30.135 30.300 -0.041 0.000 0.866 68 R HN 0.258 nan 8.270 nan 0.000 0.446 69 V N -1.080 118.798 119.914 -0.060 0.000 3.041 69 V HA -0.089 4.030 4.120 -0.001 0.000 0.260 69 V C 1.263 177.348 176.094 -0.014 0.000 1.105 69 V CA 1.278 63.535 62.300 -0.073 0.000 1.125 69 V CB -0.477 31.283 31.823 -0.105 0.000 0.730 69 V HN 0.106 nan 8.190 nan 0.000 0.479 70 N N 2.474 121.173 118.700 -0.003 0.000 2.021 70 N HA -0.117 4.622 4.740 -0.001 0.000 0.198 70 N C -0.302 175.215 175.510 0.011 0.000 1.041 70 N CA 2.593 55.648 53.050 0.009 0.000 0.862 70 N CB -1.892 36.599 38.487 0.007 0.000 1.048 70 N HN 0.505 nan 8.380 nan 0.000 0.427 71 P HA 0.112 nan 4.420 nan 0.000 0.242 71 P C 0.447 177.763 177.300 0.026 0.000 1.197 71 P CA 0.759 63.867 63.100 0.013 0.000 0.765 71 P CB -0.003 31.703 31.700 0.010 0.000 0.936 72 C N -0.673 118.648 119.300 0.035 0.000 2.518 72 C HA 0.223 4.682 4.460 -0.001 0.000 0.283 72 C C 1.215 176.281 174.990 0.126 0.000 1.351 72 C CA -0.091 58.981 59.018 0.089 0.000 1.745 72 C CB -0.381 27.391 27.740 0.054 0.000 2.107 72 C HN 0.087 nan 8.230 nan 0.000 0.502 73 I N 2.274 122.887 120.570 0.071 0.000 2.306 73 I HA 0.266 4.436 4.170 -0.001 0.000 0.288 73 I C 1.353 177.464 176.117 -0.010 0.000 1.036 73 I CA 0.145 61.476 61.300 0.051 0.000 1.221 73 I CB 0.183 38.241 38.000 0.098 0.000 1.385 73 I HN 0.281 nan 8.210 nan 0.000 0.472 74 G N 4.724 113.471 108.800 -0.088 0.000 2.603 74 G HA2 0.315 4.274 3.960 -0.001 0.000 0.214 74 G HA3 0.315 4.274 3.960 -0.001 0.000 0.214 74 G C 0.627 175.484 174.900 -0.070 0.000 1.140 74 G CA 0.367 45.411 45.100 -0.093 0.000 0.800 74 G HN 0.723 nan 8.290 nan 0.000 0.533 75 G N -1.477 107.285 108.800 -0.064 0.000 2.698 75 G HA2 0.483 4.442 3.960 -0.001 0.000 0.293 75 G HA3 0.483 4.442 3.960 -0.001 0.000 0.293 75 G C -2.102 172.885 174.900 0.144 0.000 1.437 75 G CA -0.388 44.752 45.100 0.066 0.000 0.852 75 G HN 0.345 nan 8.290 nan 0.000 0.499 76 V N 1.526 121.591 119.914 0.251 0.000 2.525 76 V HA 0.440 4.560 4.120 -0.001 0.000 0.299 76 V C -0.208 175.957 176.094 0.117 0.000 1.034 76 V CA -0.584 61.797 62.300 0.136 0.000 0.863 76 V CB 1.530 33.364 31.823 0.018 0.000 0.999 76 V HN 0.670 nan 8.190 nan 0.000 0.423 77 I N 5.833 126.469 120.570 0.111 0.000 2.342 77 I HA 0.460 4.629 4.170 -0.001 0.000 0.291 77 I C -0.410 175.673 176.117 -0.056 0.000 1.010 77 I CA -0.209 61.093 61.300 0.004 0.000 1.308 77 I CB 0.963 39.030 38.000 0.112 0.000 1.400 77 I HN 0.338 nan 8.210 nan 0.000 0.488 78 L N 5.499 126.641 121.223 -0.134 0.000 2.330 78 L HA 0.518 4.858 4.340 -0.001 0.000 0.271 78 L C -0.437 176.413 176.870 -0.034 0.000 1.013 78 L CA -0.795 53.991 54.840 -0.090 0.000 0.816 78 L CB 2.001 43.969 42.059 -0.153 0.000 1.287 78 L HN 0.413 nan 8.230 nan 0.000 0.435 79 F N -0.005 119.894 119.950 -0.086 0.000 2.371 79 F HA 0.209 4.735 4.527 -0.001 0.000 0.329 79 F C 1.481 177.283 175.800 0.003 0.000 1.107 79 F CA -0.000 57.985 58.000 -0.025 0.000 1.137 79 F CB 0.779 39.791 39.000 0.019 0.000 1.214 79 F HN 0.548 nan 8.300 nan 0.000 0.536 80 H N 2.046 120.592 119.070 -0.875 0.000 2.272 80 H HA -0.273 4.282 4.556 -0.001 0.000 0.289 80 H C 2.171 177.414 175.328 -0.141 0.000 1.100 80 H CA 2.736 58.494 56.048 -0.483 0.000 1.209 80 H CB -0.179 29.279 29.762 -0.508 0.000 1.348 80 H HN 0.846 nan 8.280 nan 0.000 0.481 81 E N -1.014 119.181 120.200 -0.009 0.000 2.068 81 E HA -0.254 4.095 4.350 -0.001 0.000 0.207 81 E C 2.073 178.792 176.600 0.200 0.000 1.032 81 E CA 2.443 58.999 56.400 0.259 0.000 0.839 81 E CB -0.220 29.767 29.700 0.478 0.000 0.758 81 E HN 0.655 nan 8.360 nan 0.000 0.457 82 T N 1.652 116.335 114.554 0.214 0.000 2.759 82 T HA -0.197 4.152 4.350 -0.001 0.000 0.269 82 T C 1.809 176.581 174.700 0.120 0.000 1.042 82 T CA 1.218 63.447 62.100 0.217 0.000 1.140 82 T CB -0.362 68.589 68.868 0.138 0.000 0.864 82 T HN 0.173 nan 8.240 nan 0.000 0.455 83 L N 0.196 121.334 121.223 -0.142 0.000 2.261 83 L HA -0.079 4.261 4.340 -0.001 0.000 0.216 83 L C 1.176 177.681 176.870 -0.608 0.000 1.114 83 L CA 1.622 56.211 54.840 -0.419 0.000 0.777 83 L CB -0.557 41.086 42.059 -0.694 0.000 0.910 83 L HN 0.301 nan 8.230 nan 0.000 0.440 84 Y N -1.434 118.832 120.300 -0.058 0.000 2.481 84 Y HA 0.327 4.876 4.550 -0.001 0.000 0.247 84 Y C 0.930 176.783 175.900 -0.078 0.000 1.151 84 Y CA -0.708 57.350 58.100 -0.069 0.000 1.238 84 Y CB -0.091 38.317 38.460 -0.087 0.000 1.179 84 Y HN 0.220 nan 8.280 nan 0.000 0.524 85 Q N 0.765 120.568 119.800 0.005 0.000 2.256 85 Q HA 0.408 4.748 4.340 -0.001 0.000 0.232 85 Q C -0.480 175.122 176.000 -0.662 0.000 0.965 85 Q CA -0.497 55.197 55.803 -0.181 0.000 0.908 85 Q CB 1.531 30.266 28.738 -0.005 0.000 1.209 85 Q HN 0.147 nan 8.270 nan 0.000 0.489 86 K N -0.094 119.872 120.400 -0.724 0.000 2.350 86 K HA 0.666 4.985 4.320 -0.001 0.000 0.241 86 K C -0.899 175.189 176.600 -0.853 0.000 0.994 86 K CA -0.736 55.090 56.287 -0.768 0.000 0.839 86 K CB 1.783 34.090 32.500 -0.320 0.000 1.244 86 K HN 0.639 nan 8.250 nan 0.000 0.443 87 A N 0.602 123.114 122.820 -0.514 0.000 2.280 87 A HA 0.097 4.417 4.320 -0.001 0.000 0.268 87 A C 0.404 177.942 177.584 -0.076 0.000 1.111 87 A CA -0.172 51.786 52.037 -0.133 0.000 0.814 87 A CB 0.051 19.078 19.000 0.046 0.000 1.093 87 A HN 0.827 nan 8.150 nan 0.000 0.498 88 D N 0.296 120.699 120.400 0.004 0.000 2.182 88 D HA -0.167 4.472 4.640 -0.001 0.000 0.201 88 D C 0.911 177.213 176.300 0.004 0.000 0.986 88 D CA 1.934 55.947 54.000 0.022 0.000 0.847 88 D CB -0.316 40.518 40.800 0.058 0.000 0.942 88 D HN 0.743 nan 8.370 nan 0.000 0.467 89 D N -0.857 119.543 120.400 -0.001 0.000 2.352 89 D HA 0.106 4.746 4.640 -0.001 0.000 0.232 89 D C 1.500 177.788 176.300 -0.019 0.000 1.055 89 D CA 0.767 54.765 54.000 -0.003 0.000 0.891 89 D CB -0.332 40.470 40.800 0.004 0.000 0.897 89 D HN 0.228 nan 8.370 nan 0.000 0.529 90 G N 0.072 108.847 108.800 -0.041 0.000 2.179 90 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.260 90 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.260 90 G C 0.266 175.125 174.900 -0.068 0.000 0.977 90 G CA -0.100 44.967 45.100 -0.054 0.000 0.641 90 G HN 0.463 nan 8.290 nan 0.000 0.533 91 R N 1.108 121.568 120.500 -0.067 0.000 2.298 91 R HA 0.381 4.720 4.340 -0.001 0.000 0.310 91 R C -2.434 173.799 176.300 -0.112 0.000 1.068 91 R CA -1.623 54.443 56.100 -0.057 0.000 0.957 91 R CB 0.598 30.888 30.300 -0.017 0.000 1.003 91 R HN 0.123 nan 8.270 nan 0.000 0.454 92 P HA -0.065 nan 4.420 nan 0.000 0.266 92 P C 0.183 177.458 177.300 -0.042 0.000 1.195 92 P CA 0.099 63.128 63.100 -0.119 0.000 0.768 92 P CB 0.350 32.016 31.700 -0.056 0.000 0.838 93 F N 3.856 123.763 119.950 -0.072 0.000 2.161 93 F HA -0.099 4.427 4.527 -0.002 0.000 0.300 93 F C -0.529 175.214 175.800 -0.095 0.000 1.089 93 F CA 1.539 59.486 58.000 -0.088 0.000 1.282 93 F CB -2.603 36.333 39.000 -0.106 0.000 1.010 93 F HN 0.434 nan 8.300 nan 0.000 0.485 94 P HA -0.196 nan 4.420 nan 0.000 0.218 94 P C 1.702 179.009 177.300 0.011 0.000 1.149 94 P CA 1.514 64.611 63.100 -0.005 0.000 0.817 94 P CB -0.150 31.510 31.700 -0.068 0.000 0.785 95 Q N -0.270 119.542 119.800 0.020 0.000 2.123 95 Q HA -0.104 4.235 4.340 -0.001 0.000 0.199 95 Q C 1.871 177.890 176.000 0.032 0.000 0.966 95 Q CA 1.264 57.078 55.803 0.018 0.000 0.845 95 Q CB -0.390 28.354 28.738 0.010 0.000 0.907 95 Q HN 0.016 nan 8.270 nan 0.000 0.439 96 V N 1.181 121.131 119.914 0.060 0.000 2.255 96 V HA -0.316 3.803 4.120 -0.001 0.000 0.247 96 V C 2.308 178.422 176.094 0.034 0.000 1.051 96 V CA 1.918 64.256 62.300 0.064 0.000 1.018 96 V CB -0.526 31.374 31.823 0.130 0.000 0.641 96 V HN 0.397 nan 8.190 nan 0.000 0.445 97 I N -0.499 120.086 120.570 0.026 0.000 2.163 97 I HA -0.293 3.876 4.170 -0.001 0.000 0.243 97 I C 2.582 178.711 176.117 0.019 0.000 1.085 97 I CA 1.794 63.100 61.300 0.010 0.000 1.347 97 I CB -0.501 37.496 38.000 -0.005 0.000 1.044 97 I HN 0.276 nan 8.210 nan 0.000 0.408 98 K N 0.764 121.175 120.400 0.019 0.000 2.032 98 K HA -0.174 4.145 4.320 -0.001 0.000 0.209 98 K C 2.200 178.812 176.600 0.019 0.000 1.048 98 K CA 1.994 58.293 56.287 0.021 0.000 0.927 98 K CB -0.355 32.155 32.500 0.017 0.000 0.712 98 K HN 0.406 nan 8.250 nan 0.000 0.441 99 S N 1.050 116.761 115.700 0.018 0.000 2.500 99 S HA -0.087 4.382 4.470 -0.001 0.000 0.239 99 S C 1.403 176.012 174.600 0.016 0.000 0.989 99 S CA 0.982 59.192 58.200 0.016 0.000 0.951 99 S CB -0.084 63.126 63.200 0.016 0.000 0.759 99 S HN 0.217 nan 8.310 nan 0.000 0.523 100 K N 0.449 120.859 120.400 0.017 0.000 2.372 100 K HA 0.317 4.636 4.320 -0.001 0.000 0.200 100 K C 1.085 177.696 176.600 0.017 0.000 1.022 100 K CA 0.320 56.618 56.287 0.017 0.000 1.125 100 K CB 0.207 32.719 32.500 0.019 0.000 0.855 100 K HN 0.496 nan 8.250 nan 0.000 0.524 101 G N 1.055 109.866 108.800 0.018 0.000 2.157 101 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.248 101 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.248 101 G C 0.262 175.175 174.900 0.021 0.000 0.979 101 G CA -0.149 44.961 45.100 0.018 0.000 0.650 101 G HN 0.462 nan 8.290 nan 0.000 0.529 102 G N -0.975 107.842 108.800 0.028 0.000 2.412 102 G HA2 0.676 4.635 3.960 -0.001 0.000 0.318 102 G HA3 0.676 4.635 3.960 -0.001 0.000 0.318 102 G C -0.132 174.805 174.900 0.063 0.000 1.146 102 G CA -0.117 45.007 45.100 0.040 0.000 0.882 102 G HN 0.834 nan 8.290 nan 0.000 0.501 103 V N 1.174 121.152 119.914 0.106 0.000 2.567 103 V HA 0.258 4.377 4.120 -0.001 0.000 0.289 103 V C 0.338 176.584 176.094 0.254 0.000 1.049 103 V CA -0.561 61.845 62.300 0.177 0.000 0.969 103 V CB 1.595 33.548 31.823 0.217 0.000 0.995 103 V HN 0.490 nan 8.190 nan 0.000 0.471 104 V N 3.865 123.837 119.914 0.097 0.000 2.498 104 V HA 0.693 4.812 4.120 -0.001 0.000 0.279 104 V C 0.758 176.543 176.094 -0.515 0.000 1.048 104 V CA 0.059 62.297 62.300 -0.103 0.000 0.967 104 V CB 1.147 32.892 31.823 -0.130 0.000 0.988 104 V HN 1.011 nan 8.190 nan 0.000 0.473 105 G N 3.471 111.709 108.800 -0.937 0.000 2.533 105 G HA2 0.738 4.697 3.960 -0.001 0.000 0.304 105 G HA3 0.738 4.697 3.960 -0.001 0.000 0.304 105 G C -1.664 172.762 174.900 -0.790 0.000 1.263 105 G CA -0.564 43.475 45.100 -1.768 0.000 0.964 105 G HN 0.595 nan 8.290 nan 0.000 0.479 106 I N -0.138 120.054 120.570 -0.630 0.000 2.619 106 I HA 0.469 4.638 4.170 -0.001 0.000 0.292 106 I C -0.285 175.671 176.117 -0.269 0.000 1.100 106 I CA -1.321 59.694 61.300 -0.475 0.000 1.043 106 I CB 2.114 39.653 38.000 -0.770 0.000 1.239 106 I HN 0.376 nan 8.210 nan 0.000 0.420 107 K N 6.307 126.604 120.400 -0.171 0.000 2.349 107 K HA 0.328 4.647 4.320 -0.001 0.000 0.288 107 K C 0.316 176.891 176.600 -0.041 0.000 1.058 107 K CA 0.084 56.343 56.287 -0.047 0.000 0.953 107 K CB 0.847 33.366 32.500 0.032 0.000 0.997 107 K HN 0.641 nan 8.250 nan 0.000 0.477 108 V N 0.226 120.167 119.914 0.045 0.000 3.477 108 V HA 0.096 4.215 4.120 -0.001 0.000 0.297 108 V C 0.116 176.234 176.094 0.040 0.000 1.433 108 V CA -0.077 62.310 62.300 0.145 0.000 1.052 108 V CB -0.443 31.588 31.823 0.347 0.000 0.895 108 V HN 0.787 nan 8.190 nan 0.000 0.438 109 D N 0.550 120.800 120.400 -0.249 0.000 2.354 109 D HA 0.273 4.912 4.640 -0.001 0.000 0.247 109 D C 0.170 176.215 176.300 -0.425 0.000 1.138 109 D CA -0.453 53.077 54.000 -0.783 0.000 0.958 109 D CB 0.874 40.775 40.800 -1.498 0.000 1.144 109 D HN 0.219 nan 8.370 nan 0.000 0.458 110 K N 0.844 120.988 120.400 -0.426 0.000 2.832 110 K HA 0.443 4.762 4.320 -0.001 0.000 0.211 110 K C 0.152 176.638 176.600 -0.190 0.000 1.112 110 K CA -0.384 55.781 56.287 -0.203 0.000 1.108 110 K CB 0.513 32.946 32.500 -0.112 0.000 0.899 110 K HN 0.750 nan 8.250 nan 0.000 0.464 111 G N 0.709 109.356 108.800 -0.255 0.000 2.781 111 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.683 111 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.683 111 G C -0.213 174.579 174.900 -0.180 0.000 1.390 111 G CA -0.534 44.455 45.100 -0.185 0.000 0.850 111 G HN 0.216 nan 8.290 nan 0.000 0.557 112 V N -1.702 118.140 119.914 -0.119 0.000 2.904 112 V HA 0.878 4.997 4.120 -0.001 0.000 0.305 112 V C 1.022 177.089 176.094 -0.045 0.000 1.067 112 V CA 0.091 62.345 62.300 -0.077 0.000 1.044 112 V CB 1.205 32.996 31.823 -0.053 0.000 1.050 112 V HN 2.252 nan 8.190 nan 0.000 0.475 113 V N -0.678 119.224 119.914 -0.021 0.000 2.925 113 V HA 0.738 4.858 4.120 -0.001 0.000 0.311 113 V C -2.750 173.346 176.094 0.003 0.000 1.104 113 V CA -2.308 59.988 62.300 -0.007 0.000 0.954 113 V CB 1.822 33.647 31.823 0.002 0.000 1.022 113 V HN 0.888 nan 8.190 nan 0.000 0.427 114 P HA 0.290 nan 4.420 nan 0.000 0.271 114 P C -0.699 176.609 177.300 0.014 0.000 1.216 114 P CA -0.046 63.059 63.100 0.009 0.000 0.771 114 P CB 1.096 32.800 31.700 0.007 0.000 0.864 115 L N 2.985 124.218 121.223 0.017 0.000 2.261 115 L HA 0.354 4.693 4.340 -0.001 0.000 0.289 115 L C 1.091 177.971 176.870 0.018 0.000 1.059 115 L CA -0.740 54.112 54.840 0.020 0.000 0.816 115 L CB 0.818 42.890 42.059 0.022 0.000 1.191 115 L HN 0.441 nan 8.230 nan 0.000 0.431 116 A N 2.720 125.550 122.820 0.017 0.000 2.507 116 A HA 0.426 4.745 4.320 -0.001 0.000 0.235 116 A C 1.310 178.904 177.584 0.016 0.000 1.070 116 A CA 0.643 52.690 52.037 0.016 0.000 0.768 116 A CB 0.076 19.084 19.000 0.014 0.000 1.011 116 A HN 1.129 nan 8.150 nan 0.000 0.502 117 G N 0.490 109.299 108.800 0.016 0.000 2.184 117 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.264 117 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.264 117 G C 0.520 175.432 174.900 0.020 0.000 0.975 117 G CA 1.458 46.568 45.100 0.016 0.000 0.642 117 G HN 2.207 nan 8.290 nan 0.000 0.536 118 T N -2.608 111.961 114.554 0.024 0.000 2.938 118 T HA 0.604 4.953 4.350 -0.001 0.000 0.285 118 T C -0.039 174.684 174.700 0.040 0.000 1.028 118 T CA -0.178 61.942 62.100 0.032 0.000 1.005 118 T CB 1.896 70.781 68.868 0.029 0.000 1.157 118 T HN 0.254 nan 8.240 nan 0.000 0.550 119 N N 0.114 118.846 118.700 0.054 0.000 3.034 119 N HA 0.391 5.131 4.740 -0.001 0.000 0.265 119 N C 1.210 176.739 175.510 0.032 0.000 1.166 119 N CA 0.715 53.797 53.050 0.053 0.000 1.081 119 N CB -0.900 37.637 38.487 0.083 0.000 1.378 119 N HN 1.190 nan 8.380 nan 0.000 0.520 120 G N 1.073 109.887 108.800 0.024 0.000 2.179 120 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.257 120 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.257 120 G C -0.081 174.827 174.900 0.014 0.000 1.010 120 G CA 0.188 45.298 45.100 0.015 0.000 0.736 120 G HN 0.579 nan 8.290 nan 0.000 0.513 121 E N 0.161 120.372 120.200 0.018 0.000 2.318 121 E HA 0.614 4.963 4.350 -0.001 0.000 0.265 121 E C 0.720 177.329 176.600 0.014 0.000 1.069 121 E CA 0.270 56.680 56.400 0.016 0.000 0.893 121 E CB 1.005 30.718 29.700 0.021 0.000 1.076 121 E HN 0.462 nan 8.360 nan 0.000 0.414 122 T N -1.881 112.681 114.554 0.013 0.000 2.865 122 T HA 0.546 4.896 4.350 -0.001 0.000 0.294 122 T C -0.271 174.442 174.700 0.023 0.000 1.119 122 T CA -0.802 61.306 62.100 0.014 0.000 1.007 122 T CB 1.971 70.841 68.868 0.003 0.000 1.225 122 T HN 0.383 nan 8.240 nan 0.000 0.515 123 T N -0.553 114.019 114.554 0.030 0.000 2.831 123 T HA 0.713 5.063 4.350 -0.001 0.000 0.287 123 T C -1.114 173.618 174.700 0.054 0.000 1.070 123 T CA -0.445 61.688 62.100 0.056 0.000 1.010 123 T CB 1.683 70.592 68.868 0.068 0.000 1.264 123 T HN 0.859 nan 8.240 nan 0.000 0.532 124 T N 2.179 116.804 114.554 0.118 0.000 2.841 124 T HA 0.542 4.891 4.350 -0.001 0.000 0.283 124 T C -0.543 174.244 174.700 0.146 0.000 1.000 124 T CA -0.728 61.401 62.100 0.047 0.000 0.977 124 T CB 1.516 70.361 68.868 -0.039 0.000 0.979 124 T HN 0.710 nan 8.240 nan 0.000 0.446 125 Q N 0.930 120.709 119.800 -0.035 0.000 2.194 125 Q HA 0.761 5.100 4.340 -0.001 0.000 0.245 125 Q C 0.561 176.505 176.000 -0.092 0.000 0.993 125 Q CA -1.007 54.827 55.803 0.052 0.000 0.930 125 Q CB 1.193 29.941 28.738 0.016 0.000 1.238 125 Q HN 0.862 nan 8.270 nan 0.000 0.486 126 G N -0.399 108.488 108.800 0.145 0.000 2.200 126 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.145 126 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.145 126 G C 0.264 175.435 174.900 0.451 0.000 1.021 126 G CA -0.027 45.162 45.100 0.148 0.000 0.720 126 G HN 0.488 nan 8.290 nan 0.000 0.494 127 L N 0.455 121.930 121.223 0.420 0.000 2.270 127 L HA 0.201 4.540 4.340 -0.001 0.000 0.210 127 L C 0.553 177.522 176.870 0.164 0.000 1.104 127 L CA 0.149 55.153 54.840 0.273 0.000 0.804 127 L CB -0.195 41.963 42.059 0.165 0.000 0.937 127 L HN 0.063 nan 8.230 nan 0.000 0.450 128 D N 1.294 121.774 120.400 0.132 0.000 2.472 128 D HA 0.164 4.803 4.640 -0.001 0.000 0.248 128 D C 1.240 177.582 176.300 0.071 0.000 1.174 128 D CA 1.134 55.183 54.000 0.082 0.000 0.883 128 D CB 0.776 41.613 40.800 0.061 0.000 1.149 128 D HN 0.290 nan 8.370 nan 0.000 0.488 129 G N 2.146 110.977 108.800 0.052 0.000 2.187 129 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.261 129 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.261 129 G C 1.014 175.942 174.900 0.047 0.000 1.000 129 G CA 0.617 45.738 45.100 0.034 0.000 0.718 129 G HN 0.515 nan 8.290 nan 0.000 0.519 130 L N 0.944 122.220 121.223 0.089 0.000 2.083 130 L HA 0.105 4.445 4.340 -0.001 0.000 0.209 130 L C 2.709 179.633 176.870 0.090 0.000 1.083 130 L CA 3.009 57.927 54.840 0.129 0.000 0.752 130 L CB -0.785 41.394 42.059 0.199 0.000 0.899 130 L HN 0.373 nan 8.230 nan 0.000 0.433 131 S N -0.776 114.960 115.700 0.060 0.000 2.370 131 S HA -0.215 4.255 4.470 -0.001 0.000 0.226 131 S C 1.850 176.460 174.600 0.016 0.000 1.033 131 S CA 1.583 59.807 58.200 0.039 0.000 1.011 131 S CB -0.220 62.996 63.200 0.027 0.000 0.852 131 S HN 0.605 nan 8.310 nan 0.000 0.457 132 E N 0.909 121.108 120.200 -0.002 0.000 2.106 132 E HA -0.000 4.349 4.350 -0.001 0.000 0.192 132 E C 2.341 178.890 176.600 -0.085 0.000 0.984 132 E CA 0.910 57.290 56.400 -0.033 0.000 0.806 132 E CB -0.176 29.503 29.700 -0.035 0.000 0.750 132 E HN 0.489 nan 8.360 nan 0.000 0.458 133 R N -0.309 120.128 120.500 -0.106 0.000 2.075 133 R HA -0.063 4.276 4.340 -0.001 0.000 0.232 133 R C 2.376 178.491 176.300 -0.309 0.000 1.126 133 R CA 1.388 57.307 56.100 -0.301 0.000 0.963 133 R CB -0.673 29.513 30.300 -0.190 0.000 0.858 133 R HN 0.240 nan 8.270 nan 0.000 0.435 134 C N 0.290 119.595 119.300 0.008 0.000 2.429 134 C HA -0.085 4.374 4.460 -0.001 0.000 0.277 134 C C 2.974 178.012 174.990 0.080 0.000 1.262 134 C CA 0.827 59.934 59.018 0.148 0.000 1.733 134 C CB -0.988 26.834 27.740 0.136 0.000 2.010 134 C HN 0.610 nan 8.230 nan 0.000 0.483 135 A N -0.098 122.733 122.820 0.019 0.000 1.908 135 A HA -0.275 4.044 4.320 -0.001 0.000 0.218 135 A C 2.053 179.643 177.584 0.009 0.000 1.181 135 A CA 2.328 54.375 52.037 0.016 0.000 0.627 135 A CB -0.694 18.305 19.000 -0.000 0.000 0.818 135 A HN 0.619 nan 8.150 nan 0.000 0.445 136 Q N -1.231 118.538 119.800 -0.051 0.000 2.016 136 Q HA -0.166 4.173 4.340 -0.001 0.000 0.200 136 Q C 1.816 177.854 176.000 0.062 0.000 0.978 136 Q CA 2.039 57.815 55.803 -0.044 0.000 0.833 136 Q CB -0.604 28.043 28.738 -0.152 0.000 0.895 136 Q HN 0.657 nan 8.270 nan 0.000 0.427 137 Y N 0.656 121.001 120.300 0.075 0.000 2.151 137 Y HA -0.215 4.335 4.550 -0.000 0.000 0.284 137 Y C 2.248 178.147 175.900 -0.001 0.000 1.166 137 Y CA 1.629 59.749 58.100 0.033 0.000 1.163 137 Y CB -0.829 37.641 38.460 0.016 0.000 0.974 137 Y HN 0.154 nan 8.280 nan 0.000 0.511 138 K N 1.059 121.567 120.400 0.179 0.000 2.009 138 K HA -0.222 4.097 4.320 -0.001 0.000 0.210 138 K C 2.140 178.784 176.600 0.073 0.000 1.049 138 K CA 2.021 58.367 56.287 0.098 0.000 0.929 138 K CB -0.404 32.144 32.500 0.079 0.000 0.714 138 K HN 0.229 nan 8.250 nan 0.000 0.440 139 K N -0.050 120.393 120.400 0.072 0.000 2.152 139 K HA -0.143 4.176 4.320 -0.001 0.000 0.206 139 K C 0.358 176.998 176.600 0.066 0.000 1.048 139 K CA 1.855 58.177 56.287 0.058 0.000 0.933 139 K CB -0.077 32.453 32.500 0.050 0.000 0.721 139 K HN 0.180 nan 8.250 nan 0.000 0.447 140 D N -0.853 119.604 120.400 0.095 0.000 2.325 140 D HA 0.096 4.735 4.640 -0.001 0.000 0.234 140 D C 0.777 177.073 176.300 -0.006 0.000 1.122 140 D CA 0.837 54.886 54.000 0.082 0.000 0.850 140 D CB 0.797 41.708 40.800 0.185 0.000 0.921 140 D HN 0.544 nan 8.370 nan 0.000 0.513 141 G N -0.008 108.793 108.800 0.001 0.000 2.218 141 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.216 141 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.216 141 G C 0.525 175.393 174.900 -0.054 0.000 0.994 141 G CA -0.044 45.037 45.100 -0.030 0.000 0.637 141 G HN 0.571 nan 8.290 nan 0.000 0.505 142 A N 0.135 122.915 122.820 -0.066 0.000 2.316 142 A HA 0.670 4.989 4.320 -0.001 0.000 0.284 142 A C 0.641 178.199 177.584 -0.044 0.000 1.115 142 A CA 0.487 52.447 52.037 -0.128 0.000 0.812 142 A CB 0.598 19.470 19.000 -0.214 0.000 1.064 142 A HN 0.115 nan 8.150 nan 0.000 0.489 143 D N -0.226 120.155 120.400 -0.032 0.000 2.500 143 D HA 0.217 4.856 4.640 -0.001 0.000 0.218 143 D C -0.501 175.919 176.300 0.199 0.000 1.140 143 D CA 0.770 54.828 54.000 0.096 0.000 0.830 143 D CB 0.453 41.340 40.800 0.144 0.000 1.055 143 D HN 0.529 nan 8.370 nan 0.000 0.512 144 F N 0.066 120.024 119.950 0.013 0.000 2.662 144 F HA 0.796 5.323 4.527 -0.001 0.000 0.312 144 F C -1.444 174.380 175.800 0.040 0.000 1.113 144 F CA -1.479 56.534 58.000 0.022 0.000 0.951 144 F CB 1.205 40.209 39.000 0.006 0.000 1.344 144 F HN -0.183 nan 8.300 nan 0.000 0.462 145 A N 1.630 124.608 122.820 0.263 0.000 2.486 145 A HA 0.835 5.154 4.320 -0.001 0.000 0.289 145 A C -1.615 176.197 177.584 0.381 0.000 1.176 145 A CA -1.007 51.151 52.037 0.201 0.000 0.757 145 A CB 2.121 21.300 19.000 0.300 0.000 1.337 145 A HN 0.833 nan 8.150 nan 0.000 0.423 146 K N 0.752 121.318 120.400 0.276 0.000 2.482 146 K HA 0.374 4.693 4.320 -0.001 0.000 0.251 146 K C -2.228 174.426 176.600 0.090 0.000 0.936 146 K CA -0.366 56.060 56.287 0.232 0.000 0.791 146 K CB 1.748 34.340 32.500 0.154 0.000 1.213 146 K HN 0.752 nan 8.250 nan 0.000 0.428 147 W N 5.866 126.984 121.300 -0.304 0.000 2.830 147 W HA 0.373 5.032 4.660 -0.002 0.000 0.335 147 W C -1.532 174.814 176.519 -0.288 0.000 1.043 147 W CA -0.652 56.362 57.345 -0.551 0.000 1.239 147 W CB 1.361 29.898 29.460 -1.537 0.000 1.378 147 W HN 0.635 nan 8.180 nan 0.000 0.456 148 R N 5.250 125.614 120.500 -0.227 0.000 2.343 148 R HA 0.618 4.957 4.340 -0.001 0.000 0.320 148 R C -1.259 174.994 176.300 -0.078 0.000 0.956 148 R CA -0.043 56.010 56.100 -0.079 0.000 0.836 148 R CB 0.955 31.205 30.300 -0.084 0.000 1.151 148 R HN 0.434 nan 8.270 nan 0.000 0.450 149 C N 3.860 123.197 119.300 0.063 0.000 2.435 149 C HA 0.631 5.091 4.460 -0.001 0.000 0.333 149 C C -0.503 174.502 174.990 0.024 0.000 1.202 149 C CA -0.567 58.493 59.018 0.070 0.000 1.830 149 C CB 1.554 29.372 27.740 0.130 0.000 2.326 149 C HN 0.564 nan 8.230 nan 0.000 0.507 150 V N 4.287 124.207 119.914 0.011 0.000 2.540 150 V HA 0.590 4.709 4.120 -0.001 0.000 0.302 150 V C -0.404 175.692 176.094 0.004 0.000 1.035 150 V CA -0.333 61.969 62.300 0.002 0.000 0.873 150 V CB 1.492 33.310 31.823 -0.009 0.000 0.992 150 V HN 0.690 nan 8.190 nan 0.000 0.428 151 L N 3.884 125.107 121.223 -0.000 0.000 2.370 151 L HA 0.715 5.054 4.340 -0.001 0.000 0.266 151 L C -0.516 176.344 176.870 -0.016 0.000 1.002 151 L CA -0.704 54.133 54.840 -0.005 0.000 0.818 151 L CB 2.463 44.519 42.059 -0.006 0.000 1.325 151 L HN 0.560 nan 8.230 nan 0.000 0.418 152 K N 2.006 122.394 120.400 -0.020 0.000 2.427 152 K HA 0.588 4.907 4.320 -0.001 0.000 0.252 152 K C -1.312 175.253 176.600 -0.058 0.000 0.931 152 K CA -0.572 55.694 56.287 -0.035 0.000 0.793 152 K CB 1.947 34.436 32.500 -0.018 0.000 1.211 152 K HN 0.480 nan 8.250 nan 0.000 0.426 153 I N 3.411 123.909 120.570 -0.120 0.000 2.352 153 I HA 0.358 4.528 4.170 -0.001 0.000 0.290 153 I C 0.611 176.659 176.117 -0.114 0.000 1.036 153 I CA -0.013 61.176 61.300 -0.186 0.000 1.336 153 I CB 1.262 38.961 38.000 -0.501 0.000 1.407 153 I HN 0.783 nan 8.210 nan 0.000 0.497 154 G N 3.938 112.700 108.800 -0.065 0.000 2.870 154 G HA2 0.195 4.154 3.960 -0.001 0.000 0.299 154 G HA3 0.195 4.154 3.960 -0.001 0.000 0.299 154 G C 0.151 175.022 174.900 -0.048 0.000 1.324 154 G CA -0.359 44.714 45.100 -0.046 0.000 0.808 154 G HN 0.574 nan 8.290 nan 0.000 0.535 155 E N -1.134 118.998 120.200 -0.114 0.000 2.153 155 E HA -0.094 4.255 4.350 -0.001 0.000 0.194 155 E C 0.848 177.446 176.600 -0.002 0.000 0.988 155 E CA 1.155 57.467 56.400 -0.146 0.000 0.811 155 E CB -0.061 29.426 29.700 -0.353 0.000 0.746 155 E HN 0.647 nan 8.360 nan 0.000 0.466 156 H N -0.900 118.172 119.070 0.004 0.000 2.649 156 H HA 0.181 4.736 4.556 -0.001 0.000 0.258 156 H C -0.626 174.705 175.328 0.005 0.000 1.165 156 H CA -0.031 56.021 56.048 0.006 0.000 1.006 156 H CB 0.937 30.703 29.762 0.007 0.000 1.743 156 H HN 0.028 nan 8.280 nan 0.000 0.609 157 T N -2.091 112.518 114.554 0.091 0.000 2.900 157 T HA 0.348 4.697 4.350 -0.001 0.000 0.303 157 T C -3.204 171.506 174.700 0.017 0.000 1.142 157 T CA -2.532 59.597 62.100 0.048 0.000 1.007 157 T CB 2.727 71.611 68.868 0.027 0.000 1.156 157 T HN -0.229 nan 8.240 nan 0.000 0.490 158 P HA 0.254 nan 4.420 nan 0.000 0.271 158 P C 0.144 177.464 177.300 0.034 0.000 1.226 158 P CA -0.196 62.915 63.100 0.018 0.000 0.765 158 P CB 0.531 32.234 31.700 0.006 0.000 0.835 159 S N 2.620 118.341 115.700 0.036 0.000 2.624 159 S HA 0.413 4.882 4.470 -0.001 0.000 0.263 159 S C 1.543 176.158 174.600 0.025 0.000 1.287 159 S CA 0.011 58.233 58.200 0.035 0.000 0.990 159 S CB 0.634 63.854 63.200 0.034 0.000 0.950 159 S HN 0.404 nan 8.310 nan 0.000 0.561 160 A N 0.921 123.754 122.820 0.021 0.000 1.892 160 A HA -0.082 4.237 4.320 -0.001 0.000 0.218 160 A C 2.096 179.689 177.584 0.014 0.000 1.188 160 A CA 1.843 53.890 52.037 0.016 0.000 0.631 160 A CB -1.220 17.788 19.000 0.014 0.000 0.822 160 A HN 0.996 nan 8.150 nan 0.000 0.447 161 L N -0.247 120.985 121.223 0.014 0.000 1.989 161 L HA -0.096 4.243 4.340 -0.001 0.000 0.211 161 L C 2.697 179.576 176.870 0.016 0.000 1.071 161 L CA 2.451 57.300 54.840 0.015 0.000 0.749 161 L CB -0.926 41.142 42.059 0.016 0.000 0.890 161 L HN 0.355 nan 8.230 nan 0.000 0.431 162 A N -0.250 122.580 122.820 0.018 0.000 1.908 162 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 162 A C 2.295 179.886 177.584 0.012 0.000 1.181 162 A CA 2.212 54.260 52.037 0.018 0.000 0.627 162 A CB -0.943 18.068 19.000 0.018 0.000 0.818 162 A HN 0.545 nan 8.150 nan 0.000 0.445 163 I N -1.010 119.565 120.570 0.008 0.000 2.142 163 I HA -0.279 3.890 4.170 -0.001 0.000 0.240 163 I C 2.789 178.903 176.117 -0.005 0.000 1.078 163 I CA 1.721 63.020 61.300 -0.001 0.000 1.343 163 I CB -0.343 37.656 38.000 -0.003 0.000 1.046 163 I HN 0.400 nan 8.210 nan 0.000 0.405 164 M N 0.942 120.543 119.600 0.002 0.000 2.067 164 M HA -0.235 4.245 4.480 -0.001 0.000 0.260 164 M C 2.231 178.533 176.300 0.003 0.000 1.069 164 M CA 2.117 57.419 55.300 0.002 0.000 1.117 164 M CB -0.803 31.802 32.600 0.009 0.000 1.334 164 M HN 0.157 nan 8.290 nan 0.000 0.407 165 E N 0.826 121.033 120.200 0.011 0.000 2.051 165 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 165 E C 1.668 178.277 176.600 0.014 0.000 0.991 165 E CA 1.988 58.399 56.400 0.017 0.000 0.799 165 E CB -0.578 29.138 29.700 0.027 0.000 0.748 165 E HN 0.562 nan 8.360 nan 0.000 0.449 166 N N 0.048 118.758 118.700 0.016 0.000 2.142 166 N HA -0.116 4.623 4.740 -0.001 0.000 0.186 166 N C 1.676 177.172 175.510 -0.023 0.000 1.023 166 N CA 1.415 54.479 53.050 0.024 0.000 0.852 166 N CB -0.299 38.205 38.487 0.029 0.000 0.998 166 N HN 0.327 nan 8.380 nan 0.000 0.424 167 A N 1.252 124.046 122.820 -0.043 0.000 1.933 167 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 167 A C 2.125 179.634 177.584 -0.126 0.000 1.175 167 A CA 1.644 53.629 52.037 -0.087 0.000 0.628 167 A CB -0.710 18.248 19.000 -0.070 0.000 0.814 167 A HN 0.323 nan 8.150 nan 0.000 0.444 168 N N -0.450 118.197 118.700 -0.088 0.000 2.142 168 N HA -0.118 4.621 4.740 -0.001 0.000 0.186 168 N C 1.561 176.937 175.510 -0.225 0.000 1.023 168 N CA 1.512 54.489 53.050 -0.121 0.000 0.852 168 N CB -0.304 38.182 38.487 -0.002 0.000 0.998 168 N HN 0.136 nan 8.380 nan 0.000 0.424 169 V N 0.455 120.284 119.914 -0.140 0.000 2.407 169 V HA -0.122 3.998 4.120 -0.001 0.000 0.248 169 V C 2.052 177.905 176.094 -0.401 0.000 1.055 169 V CA 1.336 63.524 62.300 -0.187 0.000 1.049 169 V CB -0.380 31.446 31.823 0.005 0.000 0.662 169 V HN 0.358 nan 8.190 nan 0.000 0.455 170 L N -0.089 120.939 121.223 -0.326 0.000 2.083 170 L HA -0.128 4.211 4.340 -0.001 0.000 0.209 170 L C 2.737 179.430 176.870 -0.295 0.000 1.083 170 L CA 1.643 56.288 54.840 -0.325 0.000 0.752 170 L CB -0.782 41.175 42.059 -0.171 0.000 0.899 170 L HN 0.428 nan 8.230 nan 0.000 0.433 171 A N -0.357 122.228 122.820 -0.392 0.000 1.877 171 A HA -0.179 4.140 4.320 -0.001 0.000 0.216 171 A C 2.376 179.650 177.584 -0.516 0.000 1.186 171 A CA 1.203 52.940 52.037 -0.499 0.000 0.620 171 A CB -0.388 18.139 19.000 -0.788 0.000 0.822 171 A HN 0.219 nan 8.150 nan 0.000 0.443 172 R N -1.261 118.909 120.500 -0.549 0.000 2.083 172 R HA -0.185 4.154 4.340 -0.001 0.000 0.237 172 R C 2.105 178.253 176.300 -0.254 0.000 1.137 172 R CA 1.919 57.836 56.100 -0.305 0.000 0.951 172 R CB -1.251 28.923 30.300 -0.211 0.000 0.851 172 R HN 0.802 nan 8.270 nan 0.000 0.434 173 Y N 0.905 120.893 120.300 -0.521 0.000 2.181 173 Y HA -0.152 4.397 4.550 -0.002 0.000 0.288 173 Y C 2.126 177.862 175.900 -0.273 0.000 1.146 173 Y CA 1.372 59.152 58.100 -0.534 0.000 1.164 173 Y CB -0.502 37.285 38.460 -1.121 0.000 0.982 173 Y HN 0.042 nan 8.280 nan 0.000 0.515 174 A N -0.467 121.924 122.820 -0.716 0.000 1.930 174 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 174 A C 2.521 179.904 177.584 -0.335 0.000 1.175 174 A CA 1.713 53.359 52.037 -0.651 0.000 0.627 174 A CB -1.412 17.357 19.000 -0.385 0.000 0.815 174 A HN 0.547 nan 8.150 nan 0.000 0.443 175 S N -0.255 115.314 115.700 -0.218 0.000 2.356 175 S HA -0.143 4.326 4.470 -0.001 0.000 0.223 175 S C 1.899 176.455 174.600 -0.074 0.000 1.032 175 S CA 1.589 59.739 58.200 -0.084 0.000 1.005 175 S CB -0.501 62.691 63.200 -0.013 0.000 0.867 175 S HN 0.484 nan 8.310 nan 0.000 0.449 176 I N 0.858 121.372 120.570 -0.094 0.000 2.286 176 I HA -0.197 3.972 4.170 -0.001 0.000 0.248 176 I C 2.551 178.641 176.117 -0.044 0.000 1.115 176 I CA 0.783 62.057 61.300 -0.042 0.000 1.392 176 I CB -0.471 37.523 38.000 -0.009 0.000 1.065 176 I HN 0.423 nan 8.210 nan 0.000 0.418 177 C N 0.391 119.619 119.300 -0.120 0.000 2.432 177 C HA -0.177 4.282 4.460 -0.001 0.000 0.277 177 C C 2.835 177.802 174.990 -0.038 0.000 1.249 177 C CA 0.881 59.847 59.018 -0.086 0.000 1.725 177 C CB -1.093 26.514 27.740 -0.222 0.000 2.028 177 C HN 0.519 nan 8.230 nan 0.000 0.477 178 Q N -0.126 119.644 119.800 -0.050 0.000 2.170 178 Q HA -0.190 4.149 4.340 -0.001 0.000 0.203 178 Q C 2.182 178.187 176.000 0.007 0.000 0.976 178 Q CA 0.981 56.785 55.803 0.001 0.000 0.858 178 Q CB -0.294 28.459 28.738 0.025 0.000 0.907 178 Q HN 0.671 nan 8.270 nan 0.000 0.433 179 Q N 0.274 120.075 119.800 0.001 0.000 2.364 179 Q HA -0.025 4.314 4.340 -0.001 0.000 0.207 179 Q C 0.695 176.703 176.000 0.012 0.000 0.970 179 Q CA 0.780 56.587 55.803 0.006 0.000 0.888 179 Q CB 0.125 28.868 28.738 0.008 0.000 0.951 179 Q HN 0.417 nan 8.270 nan 0.000 0.469 180 N N -0.832 117.880 118.700 0.019 0.000 2.275 180 N HA 0.125 4.864 4.740 -0.001 0.000 0.236 180 N C 0.422 175.955 175.510 0.039 0.000 1.154 180 N CA 0.598 53.666 53.050 0.030 0.000 0.866 180 N CB 1.445 39.957 38.487 0.042 0.000 1.093 180 N HN 0.252 nan 8.380 nan 0.000 0.515 181 G N 1.325 110.146 108.800 0.035 0.000 2.155 181 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.257 181 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.257 181 G C 0.049 174.987 174.900 0.063 0.000 0.983 181 G CA -0.004 45.123 45.100 0.045 0.000 0.676 181 G HN 0.366 nan 8.290 nan 0.000 0.528 182 I N 0.988 121.596 120.570 0.063 0.000 2.321 182 I HA 0.326 4.495 4.170 -0.001 0.000 0.291 182 I C 0.691 176.855 176.117 0.078 0.000 0.998 182 I CA -1.046 60.304 61.300 0.083 0.000 1.227 182 I CB 1.817 39.871 38.000 0.090 0.000 1.368 182 I HN -0.146 nan 8.210 nan 0.000 0.466 183 V N 9.522 129.511 119.914 0.125 0.000 2.479 183 V HA 0.133 4.252 4.120 -0.001 0.000 0.281 183 V C -1.861 174.300 176.094 0.113 0.000 1.031 183 V CA -1.067 61.295 62.300 0.104 0.000 1.038 183 V CB 0.604 32.490 31.823 0.105 0.000 0.981 183 V HN 0.570 nan 8.190 nan 0.000 0.478 184 P HA 0.377 nan 4.420 nan 0.000 0.292 184 P C -0.676 176.674 177.300 0.083 0.000 1.287 184 P CA -0.353 62.724 63.100 -0.038 0.000 0.800 184 P CB 1.254 32.686 31.700 -0.447 0.000 0.945 185 I N 3.903 124.627 120.570 0.257 0.000 2.291 185 I HA 0.141 4.310 4.170 -0.001 0.000 0.290 185 I C 0.354 176.620 176.117 0.248 0.000 1.050 185 I CA -0.957 60.447 61.300 0.174 0.000 1.245 185 I CB 1.352 39.450 38.000 0.163 0.000 1.405 185 I HN 0.016 nan 8.210 nan 0.000 0.478 186 V N 6.750 126.746 119.914 0.136 0.000 2.415 186 V HA 0.052 4.171 4.120 -0.001 0.000 0.267 186 V C 0.538 176.663 176.094 0.051 0.000 1.042 186 V CA -0.081 62.288 62.300 0.116 0.000 1.000 186 V CB 0.702 32.503 31.823 -0.036 0.000 1.015 186 V HN 0.713 nan 8.190 nan 0.000 0.478 187 E N 8.405 128.657 120.200 0.086 0.000 2.256 187 E HA 0.337 4.686 4.350 -0.001 0.000 0.243 187 E C -2.535 174.092 176.600 0.044 0.000 0.925 187 E CA -1.898 54.533 56.400 0.052 0.000 0.748 187 E CB 1.561 31.302 29.700 0.067 0.000 1.206 187 E HN 0.470 nan 8.360 nan 0.000 0.428 188 P HA 0.172 nan 4.420 nan 0.000 0.212 188 P C -0.786 176.519 177.300 0.008 0.000 1.860 188 P CA -0.329 62.773 63.100 0.003 0.000 1.135 188 P CB 0.186 31.864 31.700 -0.036 0.000 1.801 189 E N 3.266 123.478 120.200 0.020 0.000 2.324 189 E HA 0.176 4.525 4.350 -0.001 0.000 0.271 189 E C -0.614 175.992 176.600 0.011 0.000 1.028 189 E CA -0.437 55.976 56.400 0.022 0.000 0.890 189 E CB 0.388 30.105 29.700 0.027 0.000 1.004 189 E HN 0.359 nan 8.360 nan 0.000 0.431 190 I N 6.583 127.159 120.570 0.010 0.000 2.307 190 I HA 0.144 4.313 4.170 -0.001 0.000 0.289 190 I C 0.164 176.276 176.117 -0.008 0.000 1.021 190 I CA -0.626 60.671 61.300 -0.006 0.000 1.224 190 I CB 0.724 38.718 38.000 -0.010 0.000 1.376 190 I HN 0.489 nan 8.210 nan 0.000 0.470 191 L N 8.510 129.722 121.223 -0.018 0.000 2.516 191 L HA 0.050 4.389 4.340 -0.001 0.000 0.288 191 L C -1.070 175.775 176.870 -0.042 0.000 1.246 191 L CA -0.751 54.071 54.840 -0.031 0.000 0.844 191 L CB 0.144 42.186 42.059 -0.027 0.000 1.106 191 L HN 0.471 nan 8.230 nan 0.000 0.509 192 P HA 0.046 nan 4.420 nan 0.000 0.255 192 P C -0.389 176.765 177.300 -0.242 0.000 1.248 192 P CA -0.129 62.848 63.100 -0.205 0.000 0.807 192 P CB 0.137 31.563 31.700 -0.456 0.000 1.150 193 D N 1.126 121.432 120.400 -0.157 0.000 2.533 193 D HA 0.365 5.004 4.640 -0.001 0.000 0.236 193 D C 1.325 177.708 176.300 0.139 0.000 1.137 193 D CA 1.731 55.714 54.000 -0.029 0.000 0.867 193 D CB -0.077 40.730 40.800 0.011 0.000 1.170 193 D HN 0.267 nan 8.370 nan 0.000 0.474 194 G N 1.686 110.544 108.800 0.097 0.000 2.381 194 G HA2 0.064 4.023 3.960 -0.001 0.000 0.672 194 G HA3 0.064 4.023 3.960 -0.001 0.000 0.672 194 G C -0.680 174.206 174.900 -0.023 0.000 1.324 194 G CA -0.270 44.914 45.100 0.141 0.000 0.975 194 G HN 0.547 nan 8.290 nan 0.000 0.593 195 D N -0.711 119.701 120.400 0.020 0.000 2.501 195 D HA 0.075 4.714 4.640 -0.001 0.000 0.226 195 D C 0.735 177.001 176.300 -0.057 0.000 1.198 195 D CA -0.028 53.942 54.000 -0.050 0.000 0.830 195 D CB -0.595 40.209 40.800 0.005 0.000 1.014 195 D HN 0.792 nan 8.370 nan 0.000 0.496 196 H N 0.315 119.401 119.070 0.027 0.000 2.690 196 H HA 0.297 4.852 4.556 -0.001 0.000 0.365 196 H C 0.003 175.361 175.328 0.050 0.000 1.142 196 H CA -0.253 55.812 56.048 0.028 0.000 1.417 196 H CB 0.617 30.388 29.762 0.016 0.000 1.446 196 H HN 0.034 nan 8.280 nan 0.000 0.599 197 D N 1.252 121.723 120.400 0.118 0.000 2.451 197 D HA -0.014 4.625 4.640 -0.001 0.000 0.259 197 D C 1.416 177.744 176.300 0.047 0.000 1.201 197 D CA -0.871 53.200 54.000 0.119 0.000 1.028 197 D CB 0.916 41.834 40.800 0.197 0.000 1.095 197 D HN 0.429 nan 8.370 nan 0.000 0.539 198 L N 0.120 121.239 121.223 -0.173 0.000 1.990 198 L HA -0.194 4.145 4.340 -0.001 0.000 0.213 198 L C 2.222 179.041 176.870 -0.085 0.000 1.072 198 L CA 2.452 57.083 54.840 -0.349 0.000 0.755 198 L CB -0.971 40.502 42.059 -0.975 0.000 0.889 198 L HN 0.709 nan 8.230 nan 0.000 0.432 199 K N -1.267 119.118 120.400 -0.026 0.000 2.362 199 K HA -0.211 4.109 4.320 -0.001 0.000 0.200 199 K C 2.157 178.814 176.600 0.094 0.000 1.046 199 K CA 1.260 57.572 56.287 0.042 0.000 0.952 199 K CB -0.287 32.226 32.500 0.022 0.000 0.753 199 K HN 0.176 nan 8.250 nan 0.000 0.466 200 R N 1.134 121.692 120.500 0.096 0.000 2.075 200 R HA -0.024 4.315 4.340 -0.001 0.000 0.226 200 R C 2.192 178.571 176.300 0.131 0.000 1.114 200 R CA 1.500 57.667 56.100 0.112 0.000 0.972 200 R CB -1.072 29.305 30.300 0.128 0.000 0.869 200 R HN 0.412 nan 8.270 nan 0.000 0.437 201 C N 0.376 119.759 119.300 0.139 0.000 2.440 201 C HA -0.014 4.445 4.460 -0.001 0.000 0.278 201 C C 2.632 177.674 174.990 0.087 0.000 1.295 201 C CA 1.172 60.249 59.018 0.098 0.000 1.738 201 C CB -0.833 26.985 27.740 0.129 0.000 1.987 201 C HN 0.668 nan 8.230 nan 0.000 0.492 202 Q N -1.438 118.423 119.800 0.102 0.000 2.124 202 Q HA -0.232 4.107 4.340 -0.001 0.000 0.202 202 Q C 2.025 178.095 176.000 0.117 0.000 0.977 202 Q CA 2.011 57.877 55.803 0.106 0.000 0.850 202 Q CB -0.429 28.389 28.738 0.132 0.000 0.901 202 Q HN 0.866 nan 8.270 nan 0.000 0.429 203 Y N 0.201 120.521 120.300 0.033 0.000 2.114 203 Y HA -0.242 4.307 4.550 -0.001 0.000 0.284 203 Y C 2.057 177.968 175.900 0.017 0.000 1.143 203 Y CA 1.751 59.868 58.100 0.028 0.000 1.135 203 Y CB -0.341 38.132 38.460 0.022 0.000 0.980 203 Y HN -0.072 nan 8.280 nan 0.000 0.499 204 V N -0.552 119.439 119.914 0.128 0.000 2.343 204 V HA -0.334 3.785 4.120 -0.001 0.000 0.247 204 V C 2.246 178.317 176.094 -0.037 0.000 1.051 204 V CA 2.408 64.724 62.300 0.027 0.000 1.036 204 V CB -1.194 30.650 31.823 0.034 0.000 0.654 204 V HN 0.482 nan 8.190 nan 0.000 0.451 205 T N -0.461 114.087 114.554 -0.010 0.000 2.746 205 T HA -0.204 4.145 4.350 -0.001 0.000 0.267 205 T C 1.824 176.506 174.700 -0.030 0.000 1.039 205 T CA 1.687 63.783 62.100 -0.007 0.000 1.142 205 T CB -0.230 68.652 68.868 0.024 0.000 0.866 205 T HN 0.596 nan 8.240 nan 0.000 0.444 206 E N 0.580 120.745 120.200 -0.058 0.000 2.077 206 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 206 E C 2.413 178.946 176.600 -0.111 0.000 0.989 206 E CA 0.802 57.156 56.400 -0.077 0.000 0.800 206 E CB 0.036 29.672 29.700 -0.107 0.000 0.746 206 E HN 0.221 nan 8.360 nan 0.000 0.452 207 K N 0.455 120.738 120.400 -0.194 0.000 2.097 207 K HA -0.067 4.252 4.320 -0.001 0.000 0.205 207 K C 2.211 178.764 176.600 -0.078 0.000 1.050 207 K CA 0.597 56.784 56.287 -0.166 0.000 0.938 207 K CB -0.540 31.822 32.500 -0.230 0.000 0.718 207 K HN 0.057 nan 8.250 nan 0.000 0.442 208 V N 1.885 121.762 119.914 -0.061 0.000 2.307 208 V HA -0.189 3.930 4.120 -0.001 0.000 0.245 208 V C 2.417 178.492 176.094 -0.032 0.000 1.045 208 V CA 1.380 63.656 62.300 -0.039 0.000 1.024 208 V CB -0.395 31.410 31.823 -0.031 0.000 0.651 208 V HN 0.180 nan 8.190 nan 0.000 0.449 209 L N -0.074 121.143 121.223 -0.009 0.000 2.141 209 L HA -0.127 4.212 4.340 -0.001 0.000 0.209 209 L C 2.666 179.598 176.870 0.103 0.000 1.094 209 L CA 1.334 56.199 54.840 0.042 0.000 0.763 209 L CB -0.745 41.366 42.059 0.087 0.000 0.908 209 L HN 0.367 nan 8.230 nan 0.000 0.437 210 A N 0.125 122.979 122.820 0.058 0.000 1.898 210 A HA -0.129 4.190 4.320 -0.001 0.000 0.216 210 A C 2.548 180.161 177.584 0.047 0.000 1.181 210 A CA 1.613 53.692 52.037 0.069 0.000 0.620 210 A CB -0.589 18.422 19.000 0.019 0.000 0.819 210 A HN 0.380 nan 8.150 nan 0.000 0.442 211 A N -0.522 122.299 122.820 0.002 0.000 1.898 211 A HA 0.025 4.344 4.320 -0.001 0.000 0.216 211 A C 2.228 179.782 177.584 -0.051 0.000 1.181 211 A CA 1.698 53.725 52.037 -0.016 0.000 0.620 211 A CB -0.957 18.028 19.000 -0.025 0.000 0.819 211 A HN 0.359 nan 8.150 nan 0.000 0.442 212 V N -1.354 118.497 119.914 -0.107 0.000 2.255 212 V HA -0.309 3.810 4.120 -0.001 0.000 0.247 212 V C 2.399 178.297 176.094 -0.326 0.000 1.051 212 V CA 2.216 64.365 62.300 -0.250 0.000 1.018 212 V CB -1.059 30.539 31.823 -0.375 0.000 0.641 212 V HN 0.665 nan 8.190 nan 0.000 0.445 213 Y N 0.218 120.498 120.300 -0.035 0.000 2.352 213 Y HA -0.140 4.410 4.550 -0.001 0.000 0.292 213 Y C 2.393 178.285 175.900 -0.013 0.000 1.136 213 Y CA 1.593 59.677 58.100 -0.027 0.000 1.227 213 Y CB -0.385 38.060 38.460 -0.026 0.000 0.991 213 Y HN 0.178 nan 8.280 nan 0.000 0.545 214 K N 0.845 121.297 120.400 0.087 0.000 2.097 214 K HA -0.070 4.250 4.320 -0.001 0.000 0.205 214 K C 2.123 178.744 176.600 0.035 0.000 1.050 214 K CA 1.370 57.693 56.287 0.059 0.000 0.938 214 K CB -0.602 31.921 32.500 0.039 0.000 0.718 214 K HN 0.148 nan 8.250 nan 0.000 0.442 215 A N 0.822 123.646 122.820 0.005 0.000 1.902 215 A HA -0.070 4.249 4.320 -0.001 0.000 0.217 215 A C 2.215 179.822 177.584 0.039 0.000 1.181 215 A CA 1.545 53.596 52.037 0.023 0.000 0.623 215 A CB -0.672 18.297 19.000 -0.051 0.000 0.818 215 A HN 0.317 nan 8.150 nan 0.000 0.443 216 L N -0.618 120.582 121.223 -0.039 0.000 2.083 216 L HA -0.146 4.193 4.340 -0.001 0.000 0.209 216 L C 2.899 179.794 176.870 0.042 0.000 1.083 216 L CA 1.475 56.299 54.840 -0.027 0.000 0.752 216 L CB -0.530 41.497 42.059 -0.053 0.000 0.899 216 L HN 0.533 nan 8.230 nan 0.000 0.433 217 S N -0.034 115.700 115.700 0.056 0.000 2.368 217 S HA -0.192 4.277 4.470 -0.001 0.000 0.224 217 S C 1.586 176.167 174.600 -0.032 0.000 1.029 217 S CA 1.606 59.836 58.200 0.051 0.000 0.988 217 S CB -0.163 63.075 63.200 0.064 0.000 0.838 217 S HN 0.391 nan 8.310 nan 0.000 0.462 218 D N 0.543 120.914 120.400 -0.049 0.000 2.144 218 D HA -0.056 4.583 4.640 -0.001 0.000 0.199 218 D C 1.275 177.287 176.300 -0.481 0.000 0.984 218 D CA 1.075 54.959 54.000 -0.192 0.000 0.834 218 D CB -0.494 40.240 40.800 -0.110 0.000 0.955 218 D HN 0.621 nan 8.370 nan 0.000 0.465 219 H N 0.164 119.041 119.070 -0.322 0.000 2.555 219 H HA 0.038 4.593 4.556 -0.002 0.000 0.283 219 H C -0.017 175.169 175.328 -0.237 0.000 1.037 219 H CA 0.121 55.984 56.048 -0.308 0.000 1.169 219 H CB -0.013 29.660 29.762 -0.148 0.000 1.375 219 H HN 0.287 nan 8.280 nan 0.000 0.582 220 H N -0.572 118.559 119.070 0.102 0.000 2.713 220 H HA -0.156 4.399 4.556 -0.002 0.000 0.311 220 H C 0.227 175.613 175.328 0.096 0.000 1.175 220 H CA 0.320 56.418 56.048 0.085 0.000 1.143 220 H CB -2.040 27.762 29.762 0.066 0.000 1.434 220 H HN 0.308 nan 8.280 nan 0.000 0.418 221 I N 0.848 121.508 120.570 0.151 0.000 2.496 221 I HA -0.051 4.118 4.170 -0.001 0.000 0.285 221 I C 1.136 177.358 176.117 0.174 0.000 1.080 221 I CA -0.443 60.931 61.300 0.123 0.000 1.404 221 I CB -0.094 37.930 38.000 0.040 0.000 1.403 221 I HN 0.142 nan 8.210 nan 0.000 0.539 222 Y N 6.875 127.200 120.300 0.042 0.000 2.585 222 Y HA 0.190 4.739 4.550 -0.001 0.000 0.354 222 Y C 0.883 176.806 175.900 0.039 0.000 1.024 222 Y CA -0.111 58.014 58.100 0.042 0.000 1.321 222 Y CB 0.455 38.934 38.460 0.032 0.000 1.151 222 Y HN 0.517 nan 8.280 nan 0.000 0.525 223 L N 3.325 124.444 121.223 -0.173 0.000 2.079 223 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 223 L C 1.629 178.300 176.870 -0.332 0.000 1.081 223 L CA 1.538 56.275 54.840 -0.171 0.000 0.752 223 L CB -0.191 41.828 42.059 -0.067 0.000 0.896 223 L HN 0.536 nan 8.230 nan 0.000 0.433 224 E N 0.187 119.989 120.200 -0.663 0.000 2.265 224 E HA -0.113 4.236 4.350 -0.001 0.000 0.196 224 E C 1.702 178.059 176.600 -0.405 0.000 0.996 224 E CA 0.977 57.054 56.400 -0.537 0.000 0.832 224 E CB -0.218 29.137 29.700 -0.575 0.000 0.756 224 E HN 0.427 nan 8.360 nan 0.000 0.491 225 G N 0.594 109.116 108.800 -0.463 0.000 3.702 225 G HA2 0.149 4.108 3.960 -0.001 0.000 0.288 225 G HA3 0.149 4.108 3.960 -0.001 0.000 0.288 225 G C -0.034 174.848 174.900 -0.030 0.000 1.193 225 G CA 0.284 45.371 45.100 -0.022 0.000 0.952 225 G HN 0.223 nan 8.290 nan 0.000 0.544 226 T N -2.527 111.968 114.554 -0.099 0.000 2.841 226 T HA 0.760 5.109 4.350 -0.001 0.000 0.296 226 T C -0.923 173.718 174.700 -0.100 0.000 1.166 226 T CA -0.839 61.219 62.100 -0.071 0.000 1.007 226 T CB 2.194 71.033 68.868 -0.048 0.000 1.253 226 T HN -0.046 nan 8.240 nan 0.000 0.511 227 L N 0.534 121.705 121.223 -0.086 0.000 2.376 227 L HA 0.757 5.097 4.340 -0.001 0.000 0.258 227 L C -1.493 175.320 176.870 -0.095 0.000 1.013 227 L CA -1.350 53.414 54.840 -0.128 0.000 0.822 227 L CB 2.271 44.223 42.059 -0.179 0.000 1.388 227 L HN 0.672 nan 8.230 nan 0.000 0.413 228 L N 2.071 123.206 121.223 -0.147 0.000 2.341 228 L HA 0.468 4.807 4.340 -0.001 0.000 0.278 228 L C -0.616 176.134 176.870 -0.200 0.000 1.005 228 L CA -0.153 54.604 54.840 -0.138 0.000 0.818 228 L CB 1.440 43.416 42.059 -0.138 0.000 1.259 228 L HN 0.524 nan 8.230 nan 0.000 0.418 229 K N 7.150 127.475 120.400 -0.125 0.000 2.540 229 K HA 0.547 4.866 4.320 -0.001 0.000 0.218 229 K C -2.765 173.797 176.600 -0.063 0.000 1.017 229 K CA -1.521 54.702 56.287 -0.106 0.000 1.029 229 K CB 0.944 33.431 32.500 -0.022 0.000 1.348 229 K HN 0.422 nan 8.250 nan 0.000 0.508 230 P HA 0.199 nan 4.420 nan 0.000 0.288 230 P C -1.233 176.150 177.300 0.140 0.000 1.297 230 P CA -0.760 62.341 63.100 0.001 0.000 0.864 230 P CB 0.976 32.654 31.700 -0.037 0.000 1.237 231 N N 0.476 119.259 118.700 0.137 0.000 2.513 231 N HA 0.178 4.917 4.740 -0.001 0.000 0.274 231 N C 0.114 175.764 175.510 0.233 0.000 1.189 231 N CA -0.291 52.857 53.050 0.164 0.000 0.975 231 N CB 0.477 39.017 38.487 0.087 0.000 1.157 231 N HN 0.386 nan 8.380 nan 0.000 0.465 232 M N 0.618 120.330 119.600 0.188 0.000 2.228 232 M HA 0.119 4.598 4.480 -0.001 0.000 0.326 232 M C -0.077 176.251 176.300 0.046 0.000 1.122 232 M CA -0.662 54.672 55.300 0.057 0.000 1.161 232 M CB 1.058 33.576 32.600 -0.136 0.000 1.437 232 M HN 0.230 nan 8.290 nan 0.000 0.465 233 V N 2.112 122.038 119.914 0.021 0.000 2.387 233 V HA 0.253 4.372 4.120 -0.001 0.000 0.260 233 V C 0.391 176.474 176.094 -0.018 0.000 1.054 233 V CA -0.134 62.178 62.300 0.021 0.000 0.967 233 V CB -0.138 31.704 31.823 0.032 0.000 1.036 233 V HN 0.998 nan 8.190 nan 0.000 0.481 234 T N 4.327 118.875 114.554 -0.011 0.000 2.887 234 T HA 0.694 5.043 4.350 -0.001 0.000 0.292 234 T C -2.974 171.693 174.700 -0.055 0.000 1.087 234 T CA -2.145 59.928 62.100 -0.046 0.000 1.009 234 T CB 2.696 71.562 68.868 -0.004 0.000 1.203 234 T HN 0.369 nan 8.240 nan 0.000 0.518 235 P HA 0.364 nan 4.420 nan 0.000 0.276 235 P C 0.466 177.666 177.300 -0.167 0.000 1.261 235 P CA -0.151 62.882 63.100 -0.113 0.000 0.800 235 P CB 0.265 31.964 31.700 -0.003 0.000 1.066 236 G N -0.675 107.813 108.800 -0.521 0.000 2.594 236 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.243 236 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.243 236 G C 0.820 175.625 174.900 -0.158 0.000 1.229 236 G CA -0.118 44.570 45.100 -0.687 0.000 0.843 236 G HN 0.590 nan 8.290 nan 0.000 0.578 237 H N 1.245 120.242 119.070 -0.123 0.000 2.319 237 H HA -0.154 4.401 4.556 -0.001 0.000 0.299 237 H C 2.653 177.947 175.328 -0.056 0.000 1.092 237 H CA 1.096 57.111 56.048 -0.056 0.000 1.302 237 H CB 0.320 30.069 29.762 -0.022 0.000 1.373 237 H HN 0.528 nan 8.280 nan 0.000 0.497 238 A N 0.509 123.369 122.820 0.067 0.000 2.238 238 A HA 0.026 4.346 4.320 -0.001 0.000 0.208 238 A C 0.851 178.429 177.584 -0.010 0.000 1.177 238 A CA -0.198 51.851 52.037 0.021 0.000 0.804 238 A CB -0.541 18.472 19.000 0.022 0.000 0.823 238 A HN 0.466 nan 8.150 nan 0.000 0.482 239 C N 1.850 121.129 119.300 -0.036 0.000 2.633 239 C HA 0.257 4.716 4.460 -0.001 0.000 0.415 239 C C 2.391 177.382 174.990 0.002 0.000 1.393 239 C CA 0.721 59.725 59.018 -0.022 0.000 1.700 239 C CB -0.747 26.985 27.740 -0.013 0.000 2.541 239 C HN 0.701 nan 8.230 nan 0.000 0.603 240 T N 2.191 116.741 114.554 -0.005 0.000 2.904 240 T HA -0.104 4.245 4.350 -0.001 0.000 0.267 240 T C 0.824 175.496 174.700 -0.046 0.000 1.059 240 T CA 0.913 63.001 62.100 -0.021 0.000 1.137 240 T CB -0.201 68.654 68.868 -0.022 0.000 0.879 240 T HN 0.878 nan 8.240 nan 0.000 0.467 241 Q N 1.449 121.215 119.800 -0.056 0.000 2.352 241 Q HA 0.248 4.587 4.340 -0.001 0.000 0.260 241 Q C -0.850 174.995 176.000 -0.258 0.000 0.976 241 Q CA -0.207 55.489 55.803 -0.179 0.000 0.881 241 Q CB 0.560 29.171 28.738 -0.212 0.000 1.235 241 Q HN 0.409 nan 8.270 nan 0.000 0.419 242 K N 2.577 122.751 120.400 -0.378 0.000 2.156 242 K HA 0.434 4.753 4.320 -0.001 0.000 0.250 242 K C -1.348 174.917 176.600 -0.559 0.000 0.955 242 K CA -0.515 55.595 56.287 -0.295 0.000 0.855 242 K CB 1.250 33.659 32.500 -0.151 0.000 1.101 242 K HN 0.472 nan 8.250 nan 0.000 0.434 243 Y N -0.774 119.494 120.300 -0.053 0.000 2.609 243 Y HA 0.250 4.799 4.550 -0.001 0.000 0.342 243 Y C 0.239 176.074 175.900 -0.109 0.000 1.058 243 Y CA -1.031 57.039 58.100 -0.050 0.000 1.055 243 Y CB 2.008 40.454 38.460 -0.024 0.000 1.292 243 Y HN 0.645 nan 8.280 nan 0.000 0.476 244 S N -1.724 114.026 115.700 0.082 0.000 2.687 244 S HA 0.284 4.753 4.470 -0.001 0.000 0.283 244 S C 0.048 174.601 174.600 -0.078 0.000 1.170 244 S CA -0.562 57.608 58.200 -0.050 0.000 1.008 244 S CB 0.821 64.042 63.200 0.036 0.000 1.026 244 S HN 0.786 nan 8.310 nan 0.000 0.541 245 H N 0.416 119.527 119.070 0.069 0.000 2.456 245 H HA 0.001 4.556 4.556 -0.001 0.000 0.296 245 H C 1.541 176.888 175.328 0.031 0.000 1.079 245 H CA 1.822 57.895 56.048 0.041 0.000 1.322 245 H CB -0.070 29.711 29.762 0.032 0.000 1.388 245 H HN 0.656 nan 8.280 nan 0.000 0.538 246 E N 0.671 120.952 120.200 0.135 0.000 2.072 246 E HA -0.116 4.233 4.350 -0.001 0.000 0.191 246 E C 1.948 178.585 176.600 0.061 0.000 0.985 246 E CA 1.020 57.470 56.400 0.084 0.000 0.801 246 E CB 0.043 29.792 29.700 0.081 0.000 0.750 246 E HN 0.585 nan 8.360 nan 0.000 0.452 247 E N 0.271 120.538 120.200 0.111 0.000 2.047 247 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 247 E C 2.158 178.812 176.600 0.090 0.000 0.987 247 E CA 0.911 57.420 56.400 0.182 0.000 0.799 247 E CB -0.185 29.684 29.700 0.282 0.000 0.752 247 E HN 0.245 nan 8.360 nan 0.000 0.449 248 I N 1.393 121.987 120.570 0.041 0.000 2.208 248 I HA -0.301 3.869 4.170 -0.001 0.000 0.245 248 I C 2.588 178.683 176.117 -0.036 0.000 1.097 248 I CA 1.059 62.350 61.300 -0.015 0.000 1.363 248 I CB -0.399 37.592 38.000 -0.015 0.000 1.051 248 I HN 0.097 nan 8.210 nan 0.000 0.413 249 A N 0.314 123.117 122.820 -0.028 0.000 1.898 249 A HA -0.247 4.072 4.320 -0.001 0.000 0.216 249 A C 2.273 179.798 177.584 -0.098 0.000 1.181 249 A CA 1.793 53.796 52.037 -0.056 0.000 0.620 249 A CB -0.548 18.440 19.000 -0.021 0.000 0.819 249 A HN 0.371 nan 8.150 nan 0.000 0.442 250 M N 0.283 119.778 119.600 -0.175 0.000 2.117 250 M HA -0.009 4.471 4.480 -0.001 0.000 0.262 250 M C 2.134 178.177 176.300 -0.428 0.000 1.065 250 M CA 1.734 56.801 55.300 -0.388 0.000 1.114 250 M CB -0.630 31.547 32.600 -0.704 0.000 1.361 250 M HN 0.366 nan 8.290 nan 0.000 0.408 251 A N -1.229 121.427 122.820 -0.273 0.000 1.877 251 A HA -0.138 4.181 4.320 -0.001 0.000 0.216 251 A C 2.206 179.790 177.584 0.000 0.000 1.186 251 A CA 2.275 54.302 52.037 -0.017 0.000 0.620 251 A CB -1.405 17.676 19.000 0.136 0.000 0.822 251 A HN 0.549 nan 8.150 nan 0.000 0.443 252 T N -0.164 114.379 114.554 -0.018 0.000 2.622 252 T HA -0.150 4.199 4.350 -0.001 0.000 0.266 252 T C 1.905 176.643 174.700 0.065 0.000 1.047 252 T CA 1.879 63.991 62.100 0.020 0.000 1.159 252 T CB -0.561 68.277 68.868 -0.050 0.000 0.863 252 T HN 0.143 nan 8.240 nan 0.000 0.422 253 V N 1.443 121.388 119.914 0.052 0.000 2.392 253 V HA -0.196 3.923 4.120 -0.001 0.000 0.249 253 V C 2.762 178.926 176.094 0.117 0.000 1.059 253 V CA 2.031 64.406 62.300 0.125 0.000 1.051 253 V CB -1.183 30.699 31.823 0.097 0.000 0.658 253 V HN 0.557 nan 8.190 nan 0.000 0.455 254 T N 0.389 114.962 114.554 0.030 0.000 2.708 254 T HA -0.154 4.195 4.350 -0.001 0.000 0.266 254 T C 2.090 176.840 174.700 0.083 0.000 1.037 254 T CA 1.663 63.789 62.100 0.043 0.000 1.146 254 T CB -0.434 68.436 68.868 0.004 0.000 0.865 254 T HN 0.580 nan 8.240 nan 0.000 0.435 255 A N 1.074 123.939 122.820 0.075 0.000 1.940 255 A HA -0.006 4.313 4.320 -0.001 0.000 0.219 255 A C 2.291 179.908 177.584 0.056 0.000 1.176 255 A CA 1.229 53.305 52.037 0.065 0.000 0.631 255 A CB -0.784 18.251 19.000 0.058 0.000 0.814 255 A HN 0.486 nan 8.150 nan 0.000 0.446 256 L N -1.485 119.773 121.223 0.058 0.000 2.072 256 L HA -0.118 4.221 4.340 -0.001 0.000 0.205 256 L C 2.779 179.757 176.870 0.179 0.000 1.079 256 L CA 1.232 56.059 54.840 -0.023 0.000 0.752 256 L CB -0.481 41.440 42.059 -0.231 0.000 0.906 256 L HN 0.317 nan 8.230 nan 0.000 0.436 257 R N 0.046 120.746 120.500 0.333 0.000 2.159 257 R HA -0.127 4.212 4.340 -0.001 0.000 0.237 257 R C 2.133 178.540 176.300 0.179 0.000 1.131 257 R CA 1.079 57.380 56.100 0.336 0.000 0.982 257 R CB -0.165 30.251 30.300 0.192 0.000 0.868 257 R HN 0.335 nan 8.270 nan 0.000 0.453 258 R N -0.670 119.903 120.500 0.121 0.000 2.310 258 R HA 0.017 4.356 4.340 -0.001 0.000 0.202 258 R C 1.271 177.603 176.300 0.053 0.000 0.933 258 R CA 1.364 57.508 56.100 0.074 0.000 1.054 258 R CB 0.497 30.833 30.300 0.060 0.000 0.985 258 R HN 0.332 nan 8.270 nan 0.000 0.489 259 T N -4.947 109.637 114.554 0.050 0.000 3.236 259 T HA 0.132 4.481 4.350 -0.001 0.000 0.265 259 T C 0.453 175.104 174.700 -0.082 0.000 0.912 259 T CA -0.317 61.796 62.100 0.023 0.000 0.946 259 T CB 0.190 69.090 68.868 0.053 0.000 1.241 259 T HN -0.170 nan 8.240 nan 0.000 0.513 260 V N 4.671 124.506 119.914 -0.131 0.000 2.387 260 V HA 0.363 4.482 4.120 -0.001 0.000 0.260 260 V C -2.488 173.554 176.094 -0.087 0.000 1.054 260 V CA -1.808 60.251 62.300 -0.402 0.000 0.967 260 V CB 0.223 31.707 31.823 -0.565 0.000 1.036 260 V HN 0.274 nan 8.190 nan 0.000 0.481 261 P HA 0.082 nan 4.420 nan 0.000 0.266 261 P C -1.676 175.682 177.300 0.097 0.000 1.195 261 P CA -1.087 61.958 63.100 -0.091 0.000 0.768 261 P CB 0.181 31.774 31.700 -0.178 0.000 0.838 262 P HA -0.184 nan 4.420 nan 0.000 0.225 262 P C 0.939 178.249 177.300 0.016 0.000 1.148 262 P CA 1.284 64.358 63.100 -0.044 0.000 0.779 262 P CB -0.233 31.363 31.700 -0.172 0.000 0.780 263 A N 0.202 123.018 122.820 -0.006 0.000 2.019 263 A HA -0.023 4.296 4.320 -0.001 0.000 0.219 263 A C 1.318 178.878 177.584 -0.040 0.000 1.164 263 A CA 0.582 52.598 52.037 -0.034 0.000 0.644 263 A CB -1.244 17.721 19.000 -0.059 0.000 0.805 263 A HN 0.089 nan 8.150 nan 0.000 0.449 264 V N 1.243 121.157 119.914 -0.001 0.000 2.557 264 V HA -0.027 4.092 4.120 -0.001 0.000 0.301 264 V C 1.689 177.783 176.094 0.001 0.000 1.026 264 V CA 0.977 63.258 62.300 -0.030 0.000 1.137 264 V CB 0.632 32.401 31.823 -0.091 0.000 0.917 264 V HN 0.573 nan 8.190 nan 0.000 0.484 265 T N 3.627 118.107 114.554 -0.125 0.000 2.777 265 T HA 0.114 4.463 4.350 -0.001 0.000 0.266 265 T C 0.717 175.328 174.700 -0.149 0.000 1.040 265 T CA 1.389 63.355 62.100 -0.224 0.000 1.141 265 T CB -0.004 68.595 68.868 -0.448 0.000 0.868 265 T HN 0.965 nan 8.240 nan 0.000 0.444 266 G N -0.358 108.350 108.800 -0.155 0.000 2.703 266 G HA2 0.513 4.472 3.960 -0.001 0.000 0.294 266 G HA3 0.513 4.472 3.960 -0.001 0.000 0.294 266 G C -1.954 172.794 174.900 -0.253 0.000 1.451 266 G CA -0.633 44.373 45.100 -0.156 0.000 0.869 266 G HN 0.088 nan 8.290 nan 0.000 0.516 267 V N 1.319 121.044 119.914 -0.316 0.000 2.384 267 V HA 0.612 4.731 4.120 -0.001 0.000 0.287 267 V C 0.251 176.030 176.094 -0.525 0.000 1.020 267 V CA -0.408 61.578 62.300 -0.524 0.000 0.850 267 V CB 1.445 32.805 31.823 -0.772 0.000 0.987 267 V HN 1.027 nan 8.190 nan 0.000 0.436 268 T N 2.014 116.295 114.554 -0.455 0.000 3.053 268 T HA 0.566 4.915 4.350 -0.001 0.000 0.363 268 T C -0.377 174.192 174.700 -0.218 0.000 1.239 268 T CA -0.414 61.497 62.100 -0.314 0.000 1.071 268 T CB -0.341 68.372 68.868 -0.258 0.000 1.089 268 T HN 0.128 nan 8.240 nan 0.000 0.527 269 F N 2.829 122.787 119.950 0.013 0.000 2.595 269 F HA 0.353 4.879 4.527 -0.001 0.000 0.359 269 F C 0.781 176.726 175.800 0.242 0.000 1.147 269 F CA -1.032 57.037 58.000 0.115 0.000 1.341 269 F CB 0.273 39.373 39.000 0.168 0.000 1.104 269 F HN 0.537 nan 8.300 nan 0.000 0.603 270 L N -0.103 121.366 121.223 0.409 0.000 2.334 270 L HA 0.565 4.904 4.340 -0.001 0.000 0.275 270 L C 0.758 177.791 176.870 0.271 0.000 1.036 270 L CA -0.353 54.684 54.840 0.329 0.000 0.807 270 L CB 1.297 43.467 42.059 0.185 0.000 1.231 270 L HN 0.584 nan 8.230 nan 0.000 0.438 271 S N 0.379 116.131 115.700 0.087 0.000 2.446 271 S HA 0.145 4.615 4.470 -0.001 0.000 0.225 271 S C 1.379 175.952 174.600 -0.044 0.000 1.016 271 S CA 0.178 58.274 58.200 -0.173 0.000 0.943 271 S CB -1.039 61.833 63.200 -0.546 0.000 0.786 271 S HN 1.710 nan 8.310 nan 0.000 0.508 272 G N 1.308 110.119 108.800 0.018 0.000 2.396 272 G HA2 0.116 4.075 3.960 -0.001 0.000 0.288 272 G HA3 0.116 4.075 3.960 -0.001 0.000 0.288 272 G C 1.048 175.996 174.900 0.080 0.000 0.926 272 G CA 0.479 45.607 45.100 0.046 0.000 1.211 272 G HN 1.772 nan 8.290 nan 0.000 0.496 273 G N -1.384 107.446 108.800 0.050 0.000 2.258 273 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.233 273 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.233 273 G C 0.560 175.464 174.900 0.007 0.000 1.006 273 G CA 0.678 45.819 45.100 0.068 0.000 0.620 273 G HN 1.145 nan 8.290 nan 0.000 0.511 274 Q N 1.564 121.359 119.800 -0.009 0.000 2.428 274 Q HA 0.445 4.784 4.340 -0.001 0.000 0.276 274 Q C 1.184 177.133 176.000 -0.083 0.000 1.059 274 Q CA 0.501 56.276 55.803 -0.047 0.000 0.923 274 Q CB 0.689 29.383 28.738 -0.074 0.000 1.283 274 Q HN 0.784 nan 8.270 nan 0.000 0.447 275 S N 0.850 116.512 115.700 -0.064 0.000 2.596 275 S HA 0.002 4.471 4.470 -0.001 0.000 0.260 275 S C 0.699 175.246 174.600 -0.089 0.000 1.336 275 S CA -0.432 57.733 58.200 -0.059 0.000 0.993 275 S CB 0.797 63.978 63.200 -0.032 0.000 0.923 275 S HN 0.671 nan 8.310 nan 0.000 0.567 276 E N 0.505 120.664 120.200 -0.068 0.000 2.058 276 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 276 E C 1.868 178.414 176.600 -0.089 0.000 0.997 276 E CA 1.554 57.907 56.400 -0.077 0.000 0.801 276 E CB -0.193 29.491 29.700 -0.026 0.000 0.746 276 E HN 0.800 nan 8.360 nan 0.000 0.450 277 E N 1.049 121.217 120.200 -0.054 0.000 2.072 277 E HA -0.181 4.169 4.350 -0.001 0.000 0.191 277 E C 1.868 178.420 176.600 -0.080 0.000 0.985 277 E CA 1.068 57.439 56.400 -0.048 0.000 0.801 277 E CB 0.017 29.722 29.700 0.010 0.000 0.750 277 E HN 0.236 nan 8.360 nan 0.000 0.452 278 E N -0.388 119.783 120.200 -0.049 0.000 2.038 278 E HA -0.259 4.090 4.350 -0.001 0.000 0.195 278 E C 1.932 178.491 176.600 -0.068 0.000 1.000 278 E CA 1.235 57.623 56.400 -0.019 0.000 0.803 278 E CB -0.231 29.477 29.700 0.013 0.000 0.750 278 E HN 0.304 nan 8.360 nan 0.000 0.448 279 A N 0.315 123.058 122.820 -0.128 0.000 1.940 279 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 279 A C 2.348 179.899 177.584 -0.055 0.000 1.176 279 A CA 1.953 53.888 52.037 -0.171 0.000 0.631 279 A CB -0.482 18.207 19.000 -0.518 0.000 0.814 279 A HN 0.273 nan 8.150 nan 0.000 0.446 280 S N -0.302 115.301 115.700 -0.161 0.000 2.357 280 S HA -0.040 4.429 4.470 -0.001 0.000 0.221 280 S C 1.823 176.180 174.600 -0.405 0.000 1.031 280 S CA 1.268 59.251 58.200 -0.362 0.000 0.982 280 S CB -0.450 62.335 63.200 -0.692 0.000 0.853 280 S HN 0.549 nan 8.310 nan 0.000 0.458 281 I N 2.309 122.699 120.570 -0.301 0.000 2.127 281 I HA -0.226 3.943 4.170 -0.001 0.000 0.241 281 I C 2.214 178.231 176.117 -0.167 0.000 1.075 281 I CA 0.997 62.165 61.300 -0.220 0.000 1.334 281 I CB -0.544 37.221 38.000 -0.393 0.000 1.040 281 I HN 0.224 nan 8.210 nan 0.000 0.405 282 N N 0.845 119.485 118.700 -0.101 0.000 2.104 282 N HA -0.194 4.545 4.740 -0.001 0.000 0.190 282 N C 1.812 177.282 175.510 -0.066 0.000 1.024 282 N CA 1.278 54.322 53.050 -0.010 0.000 0.853 282 N CB -0.507 37.991 38.487 0.018 0.000 1.008 282 N HN 0.213 nan 8.380 nan 0.000 0.424 283 L N 1.558 122.743 121.223 -0.064 0.000 2.046 283 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 283 L C 1.813 178.673 176.870 -0.016 0.000 1.077 283 L CA 1.674 56.489 54.840 -0.042 0.000 0.747 283 L CB -1.091 40.994 42.059 0.043 0.000 0.896 283 L HN 0.116 nan 8.230 nan 0.000 0.432 284 N N -0.332 118.352 118.700 -0.026 0.000 2.120 284 N HA -0.154 4.585 4.740 -0.001 0.000 0.188 284 N C 1.844 177.376 175.510 0.038 0.000 1.024 284 N CA 1.594 54.666 53.050 0.036 0.000 0.852 284 N CB -0.254 38.298 38.487 0.108 0.000 1.003 284 N HN 0.464 nan 8.380 nan 0.000 0.424 285 A N 0.594 123.426 122.820 0.020 0.000 1.908 285 A HA -0.109 4.210 4.320 -0.001 0.000 0.218 285 A C 2.299 179.894 177.584 0.018 0.000 1.181 285 A CA 1.265 53.321 52.037 0.032 0.000 0.627 285 A CB -0.869 18.168 19.000 0.062 0.000 0.818 285 A HN 0.426 nan 8.150 nan 0.000 0.445 286 I N -0.004 120.560 120.570 -0.010 0.000 2.208 286 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 286 I C 2.056 178.205 176.117 0.054 0.000 1.097 286 I CA 1.255 62.550 61.300 -0.009 0.000 1.363 286 I CB -0.377 37.564 38.000 -0.097 0.000 1.051 286 I HN 0.389 nan 8.210 nan 0.000 0.413 287 N N 0.701 119.440 118.700 0.065 0.000 2.457 287 N HA -0.090 4.649 4.740 -0.001 0.000 0.180 287 N C 1.364 176.908 175.510 0.057 0.000 1.050 287 N CA 0.825 53.924 53.050 0.081 0.000 0.906 287 N CB 0.130 38.669 38.487 0.087 0.000 0.968 287 N HN 0.435 nan 8.380 nan 0.000 0.445 288 K N 0.195 120.622 120.400 0.044 0.000 2.393 288 K HA 0.102 4.421 4.320 -0.001 0.000 0.193 288 K C 0.496 177.109 176.600 0.021 0.000 1.026 288 K CA -0.251 56.055 56.287 0.033 0.000 1.064 288 K CB 0.394 32.915 32.500 0.035 0.000 0.833 288 K HN 0.030 nan 8.250 nan 0.000 0.521 289 C N 4.064 123.376 119.300 0.020 0.000 2.538 289 C HA 0.041 4.501 4.460 -0.001 0.000 0.408 289 C C -1.128 173.860 174.990 -0.003 0.000 1.421 289 C CA -1.489 57.529 59.018 0.001 0.000 1.642 289 C CB 0.171 27.910 27.740 -0.002 0.000 2.553 289 C HN 0.349 nan 8.230 nan 0.000 0.604 290 P HA 0.087 nan 4.420 nan 0.000 0.269 290 P C -0.391 176.892 177.300 -0.029 0.000 1.461 290 P CA 0.785 63.873 63.100 -0.019 0.000 0.809 290 P CB -0.261 31.427 31.700 -0.019 0.000 1.503 291 L N -0.415 120.791 121.223 -0.028 0.000 2.333 291 L HA 0.411 4.751 4.340 -0.001 0.000 0.269 291 L C 0.669 177.513 176.870 -0.044 0.000 1.010 291 L CA -1.473 53.345 54.840 -0.036 0.000 0.818 291 L CB 2.072 44.112 42.059 -0.031 0.000 1.306 291 L HN -0.150 nan 8.230 nan 0.000 0.430 292 L N 2.523 123.703 121.223 -0.072 0.000 2.477 292 L HA 0.104 4.443 4.340 -0.001 0.000 0.272 292 L C -0.415 176.330 176.870 -0.208 0.000 1.157 292 L CA 0.299 55.064 54.840 -0.125 0.000 0.889 292 L CB 0.129 42.108 42.059 -0.133 0.000 1.158 292 L HN 0.542 nan 8.230 nan 0.000 0.473 293 K N 6.564 126.812 120.400 -0.253 0.000 2.521 293 K HA 0.299 4.618 4.320 -0.001 0.000 0.248 293 K C -1.837 174.391 176.600 -0.620 0.000 0.978 293 K CA -1.303 54.718 56.287 -0.444 0.000 0.947 293 K CB 1.368 33.861 32.500 -0.012 0.000 1.165 293 K HN 0.380 nan 8.250 nan 0.000 0.445 294 P HA -0.031 nan 4.420 nan 0.000 0.249 294 P C -0.985 175.908 177.300 -0.678 0.000 1.241 294 P CA 0.117 62.697 63.100 -0.866 0.000 0.781 294 P CB 0.143 31.324 31.700 -0.864 0.000 1.088 295 W N -0.898 120.366 121.300 -0.060 0.000 3.107 295 W HA 0.664 5.323 4.660 -0.001 0.000 0.331 295 W C -0.727 175.750 176.519 -0.070 0.000 1.204 295 W CA -1.756 55.538 57.345 -0.085 0.000 1.184 295 W CB 0.980 30.370 29.460 -0.117 0.000 1.421 295 W HN -0.219 nan 8.180 nan 0.000 0.544 296 A N 2.399 125.331 122.820 0.188 0.000 2.498 296 A HA 0.469 4.788 4.320 -0.001 0.000 0.239 296 A C -0.529 177.116 177.584 0.102 0.000 1.068 296 A CA 0.106 52.202 52.037 0.097 0.000 0.766 296 A CB 0.245 19.242 19.000 -0.004 0.000 1.003 296 A HN 0.647 nan 8.150 nan 0.000 0.497 297 L N 3.278 124.581 121.223 0.134 0.000 2.384 297 L HA 0.364 4.704 4.340 -0.001 0.000 0.261 297 L C 0.459 177.445 176.870 0.193 0.000 1.024 297 L CA -0.161 54.794 54.840 0.193 0.000 0.899 297 L CB 1.066 43.337 42.059 0.353 0.000 1.243 297 L HN 0.909 nan 8.230 nan 0.000 0.449 298 T N 1.192 115.790 114.554 0.073 0.000 2.678 298 T HA 0.676 5.025 4.350 -0.001 0.000 0.260 298 T C -0.777 173.962 174.700 0.064 0.000 0.932 298 T CA -0.340 61.791 62.100 0.052 0.000 1.043 298 T CB 1.114 69.873 68.868 -0.182 0.000 1.413 298 T HN 0.198 nan 8.240 nan 0.000 0.568 299 F N -0.178 119.636 119.950 -0.226 0.000 2.541 299 F HA 0.843 5.369 4.527 -0.001 0.000 0.331 299 F C 0.095 175.695 175.800 -0.334 0.000 1.057 299 F CA -1.264 56.438 58.000 -0.495 0.000 0.975 299 F CB 1.515 39.783 39.000 -1.221 0.000 1.246 299 F HN 0.372 nan 8.300 nan 0.000 0.484 300 S N 1.384 117.031 115.700 -0.089 0.000 2.564 300 S HA 0.379 4.848 4.470 -0.001 0.000 0.141 300 S C -1.901 172.916 174.600 0.362 0.000 1.474 300 S CA -0.427 57.806 58.200 0.056 0.000 1.236 300 S CB -0.684 62.529 63.200 0.021 0.000 1.481 300 S HN 0.512 nan 8.310 nan 0.000 0.397 301 Y N 0.817 121.295 120.300 0.296 0.000 2.334 301 Y HA 0.676 5.225 4.550 -0.002 0.000 0.328 301 Y C 1.265 177.255 175.900 0.151 0.000 1.130 301 Y CA -0.582 57.642 58.100 0.206 0.000 1.163 301 Y CB 1.225 39.793 38.460 0.180 0.000 1.207 301 Y HN 0.461 nan 8.280 nan 0.000 0.471 302 G N 1.862 110.815 108.800 0.255 0.000 2.598 302 G HA2 0.030 3.989 3.960 -0.001 0.000 0.225 302 G HA3 0.030 3.989 3.960 -0.001 0.000 0.225 302 G C 1.272 176.246 174.900 0.124 0.000 1.631 302 G CA -0.201 44.991 45.100 0.154 0.000 0.821 302 G HN 0.533 nan 8.290 nan 0.000 0.610 303 R N 0.572 121.119 120.500 0.078 0.000 2.148 303 R HA 0.118 4.457 4.340 -0.001 0.000 0.227 303 R C 2.631 178.950 176.300 0.031 0.000 1.103 303 R CA 0.892 57.025 56.100 0.055 0.000 0.983 303 R CB -0.164 30.153 30.300 0.028 0.000 0.874 303 R HN 0.339 nan 8.270 nan 0.000 0.451 304 A N 0.139 122.947 122.820 -0.021 0.000 2.168 304 A HA -0.027 4.292 4.320 -0.001 0.000 0.215 304 A C 1.756 179.374 177.584 0.057 0.000 1.152 304 A CA 0.903 52.882 52.037 -0.097 0.000 0.716 304 A CB -0.018 18.688 19.000 -0.490 0.000 0.794 304 A HN 0.229 nan 8.150 nan 0.000 0.465 305 L N -2.498 118.818 121.223 0.155 0.000 2.717 305 L HA 0.098 4.437 4.340 -0.001 0.000 0.239 305 L C 2.156 179.164 176.870 0.230 0.000 1.086 305 L CA 0.365 55.339 54.840 0.223 0.000 0.897 305 L CB 0.182 42.435 42.059 0.322 0.000 1.214 305 L HN 0.368 nan 8.230 nan 0.000 0.508 306 Q N -0.672 119.222 119.800 0.156 0.000 2.350 306 Q HA 0.194 4.534 4.340 -0.001 0.000 0.225 306 Q C 2.206 178.301 176.000 0.159 0.000 0.878 306 Q CA 0.570 56.463 55.803 0.151 0.000 0.935 306 Q CB 0.484 29.314 28.738 0.154 0.000 1.099 306 Q HN 0.394 nan 8.270 nan 0.000 0.527 307 A N 1.301 124.189 122.820 0.113 0.000 1.882 307 A HA -0.318 4.001 4.320 -0.001 0.000 0.220 307 A C 2.225 179.868 177.584 0.097 0.000 1.253 307 A CA 2.458 54.546 52.037 0.085 0.000 0.664 307 A CB -0.961 18.067 19.000 0.048 0.000 0.838 307 A HN 0.293 nan 8.150 nan 0.000 0.460 308 S N -0.524 115.234 115.700 0.098 0.000 2.368 308 S HA 0.018 4.487 4.470 -0.001 0.000 0.225 308 S C 2.326 177.010 174.600 0.140 0.000 1.030 308 S CA 1.248 59.508 58.200 0.100 0.000 0.999 308 S CB -0.580 62.672 63.200 0.085 0.000 0.844 308 S HN 0.880 nan 8.310 nan 0.000 0.459 309 A N 1.437 124.361 122.820 0.173 0.000 1.908 309 A HA -0.086 4.234 4.320 -0.001 0.000 0.218 309 A C 2.124 179.881 177.584 0.288 0.000 1.181 309 A CA 1.452 53.617 52.037 0.214 0.000 0.627 309 A CB -0.769 18.352 19.000 0.201 0.000 0.818 309 A HN 0.410 nan 8.150 nan 0.000 0.445 310 L N -0.270 121.124 121.223 0.285 0.000 1.989 310 L HA -0.158 4.181 4.340 -0.001 0.000 0.211 310 L C 2.294 179.295 176.870 0.218 0.000 1.071 310 L CA 2.386 57.390 54.840 0.272 0.000 0.749 310 L CB -0.492 41.644 42.059 0.127 0.000 0.890 310 L HN 0.343 nan 8.230 nan 0.000 0.431 311 K N -1.039 119.443 120.400 0.137 0.000 2.057 311 K HA -0.090 4.229 4.320 -0.001 0.000 0.206 311 K C 2.018 178.681 176.600 0.106 0.000 1.050 311 K CA 1.171 57.508 56.287 0.083 0.000 0.935 311 K CB -0.277 32.256 32.500 0.055 0.000 0.715 311 K HN 0.484 nan 8.250 nan 0.000 0.439 312 A N 0.434 123.345 122.820 0.152 0.000 1.972 312 A HA -0.190 4.130 4.320 -0.001 0.000 0.219 312 A C 1.798 179.520 177.584 0.231 0.000 1.169 312 A CA 1.210 53.342 52.037 0.158 0.000 0.635 312 A CB -0.670 18.425 19.000 0.158 0.000 0.810 312 A HN 0.602 nan 8.150 nan 0.000 0.446 313 W N 0.175 121.524 121.300 0.082 0.000 2.407 313 W HA 0.164 4.823 4.660 -0.002 0.000 0.305 313 W C 1.635 178.190 176.519 0.060 0.000 1.196 313 W CA 1.647 59.054 57.345 0.104 0.000 1.311 313 W CB -0.673 28.882 29.460 0.158 0.000 1.135 313 W HN 0.664 nan 8.180 nan 0.000 0.514 314 G N 0.014 108.730 108.800 -0.140 0.000 2.200 314 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.267 314 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.267 314 G C 1.354 175.805 174.900 -0.748 0.000 0.993 314 G CA 1.318 46.207 45.100 -0.351 0.000 0.701 314 G HN 1.576 nan 8.290 nan 0.000 0.524 315 G N -1.492 106.266 108.800 -1.738 0.000 2.179 315 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.260 315 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.260 315 G C 0.281 174.629 174.900 -0.920 0.000 0.977 315 G CA 1.097 45.063 45.100 -1.890 0.000 0.641 315 G HN 1.087 nan 8.290 nan 0.000 0.533 316 K N 0.457 120.490 120.400 -0.612 0.000 2.262 316 K HA 0.403 4.722 4.320 -0.001 0.000 0.282 316 K C 1.193 177.875 176.600 0.137 0.000 1.066 316 K CA -0.273 55.918 56.287 -0.160 0.000 0.901 316 K CB 1.683 34.127 32.500 -0.094 0.000 1.089 316 K HN 0.167 nan 8.250 nan 0.000 0.476 317 K N 3.021 123.485 120.400 0.107 0.000 2.160 317 K HA -0.203 4.116 4.320 -0.001 0.000 0.206 317 K C 1.435 178.187 176.600 0.253 0.000 1.047 317 K CA 1.705 58.106 56.287 0.191 0.000 0.930 317 K CB 0.288 32.783 32.500 -0.008 0.000 0.720 317 K HN 0.630 nan 8.250 nan 0.000 0.450 318 E N -0.053 120.240 120.200 0.156 0.000 2.478 318 E HA -0.156 4.194 4.350 -0.001 0.000 0.198 318 E C 0.356 177.054 176.600 0.163 0.000 1.046 318 E CA 0.718 57.199 56.400 0.136 0.000 0.870 318 E CB -0.111 29.637 29.700 0.080 0.000 0.818 318 E HN 0.306 nan 8.360 nan 0.000 0.527 319 N N 0.717 119.557 118.700 0.233 0.000 2.230 319 N HA 0.031 4.770 4.740 -0.001 0.000 0.202 319 N C 1.459 177.141 175.510 0.287 0.000 1.119 319 N CA -0.102 53.094 53.050 0.243 0.000 0.851 319 N CB 0.213 38.850 38.487 0.251 0.000 0.990 319 N HN 0.117 nan 8.380 nan 0.000 0.497 320 L N 1.838 123.241 121.223 0.301 0.000 1.997 320 L HA -0.221 4.118 4.340 -0.001 0.000 0.216 320 L C 1.892 178.833 176.870 0.118 0.000 1.074 320 L CA 1.950 56.918 54.840 0.213 0.000 0.763 320 L CB -0.320 41.861 42.059 0.204 0.000 0.890 320 L HN -0.009 nan 8.230 nan 0.000 0.434 321 K N -0.645 119.820 120.400 0.109 0.000 2.097 321 K HA -0.070 4.249 4.320 -0.001 0.000 0.205 321 K C 2.033 178.684 176.600 0.085 0.000 1.050 321 K CA 1.300 57.634 56.287 0.078 0.000 0.938 321 K CB -0.473 32.068 32.500 0.068 0.000 0.718 321 K HN 0.509 nan 8.250 nan 0.000 0.442 322 A N 1.781 124.664 122.820 0.106 0.000 1.898 322 A HA -0.061 4.258 4.320 -0.001 0.000 0.216 322 A C 2.452 180.109 177.584 0.122 0.000 1.181 322 A CA 1.808 53.908 52.037 0.105 0.000 0.620 322 A CB -0.559 18.508 19.000 0.111 0.000 0.819 322 A HN 0.307 nan 8.150 nan 0.000 0.442 323 A N -0.665 122.250 122.820 0.158 0.000 1.902 323 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 323 A C 2.115 179.779 177.584 0.132 0.000 1.181 323 A CA 1.614 53.756 52.037 0.175 0.000 0.623 323 A CB -0.545 18.592 19.000 0.229 0.000 0.818 323 A HN 0.654 nan 8.150 nan 0.000 0.443 324 Q N -1.170 118.686 119.800 0.094 0.000 2.167 324 Q HA -0.179 4.160 4.340 -0.001 0.000 0.202 324 Q C 2.027 178.095 176.000 0.113 0.000 0.970 324 Q CA 1.333 57.199 55.803 0.104 0.000 0.855 324 Q CB -0.107 28.662 28.738 0.052 0.000 0.911 324 Q HN 0.690 nan 8.270 nan 0.000 0.438 325 E N 1.105 121.353 120.200 0.081 0.000 2.077 325 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 325 E C 1.756 178.389 176.600 0.054 0.000 0.989 325 E CA 1.160 57.592 56.400 0.053 0.000 0.800 325 E CB 0.110 29.840 29.700 0.049 0.000 0.746 325 E HN 0.201 nan 8.360 nan 0.000 0.452 326 E N -0.463 119.790 120.200 0.089 0.000 2.077 326 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 326 E C 2.015 178.682 176.600 0.112 0.000 0.989 326 E CA 1.146 57.602 56.400 0.094 0.000 0.800 326 E CB -0.687 29.083 29.700 0.116 0.000 0.746 326 E HN 0.432 nan 8.360 nan 0.000 0.452 327 Y N 1.766 122.076 120.300 0.017 0.000 2.145 327 Y HA -0.200 4.349 4.550 -0.001 0.000 0.286 327 Y C 2.278 178.174 175.900 -0.007 0.000 1.145 327 Y CA 1.030 59.130 58.100 0.001 0.000 1.148 327 Y CB -0.622 37.823 38.460 -0.026 0.000 0.981 327 Y HN -0.197 nan 8.280 nan 0.000 0.507 328 V N 1.264 121.011 119.914 -0.278 0.000 2.324 328 V HA -0.377 3.742 4.120 -0.001 0.000 0.250 328 V C 2.405 178.359 176.094 -0.233 0.000 1.060 328 V CA 2.505 64.596 62.300 -0.348 0.000 1.042 328 V CB -0.677 31.059 31.823 -0.144 0.000 0.650 328 V HN 0.380 nan 8.190 nan 0.000 0.450 329 K N -0.555 119.776 120.400 -0.115 0.000 2.026 329 K HA -0.161 4.159 4.320 -0.001 0.000 0.208 329 K C 2.396 178.948 176.600 -0.080 0.000 1.048 329 K CA 1.177 57.425 56.287 -0.065 0.000 0.929 329 K CB -0.245 32.247 32.500 -0.013 0.000 0.713 329 K HN 0.258 nan 8.250 nan 0.000 0.439 330 R N 0.464 120.911 120.500 -0.088 0.000 2.115 330 R HA -0.028 4.311 4.340 -0.001 0.000 0.230 330 R C 2.160 178.340 176.300 -0.200 0.000 1.111 330 R CA 1.295 57.337 56.100 -0.096 0.000 0.976 330 R CB -0.959 29.332 30.300 -0.015 0.000 0.870 330 R HN 0.247 nan 8.270 nan 0.000 0.445 331 A N 0.841 123.494 122.820 -0.279 0.000 1.930 331 A HA -0.063 4.257 4.320 -0.001 0.000 0.217 331 A C 2.336 179.803 177.584 -0.196 0.000 1.175 331 A CA 1.005 52.866 52.037 -0.293 0.000 0.627 331 A CB -0.443 18.287 19.000 -0.450 0.000 0.815 331 A HN 0.192 nan 8.150 nan 0.000 0.443 332 L N -0.961 120.172 121.223 -0.150 0.000 2.072 332 L HA -0.110 4.229 4.340 -0.001 0.000 0.205 332 L C 3.084 179.934 176.870 -0.034 0.000 1.079 332 L CA 0.940 55.738 54.840 -0.070 0.000 0.752 332 L CB -0.501 41.529 42.059 -0.049 0.000 0.906 332 L HN 0.409 nan 8.230 nan 0.000 0.436 333 A N 0.086 122.887 122.820 -0.032 0.000 1.933 333 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 333 A C 2.023 179.514 177.584 -0.155 0.000 1.175 333 A CA 1.763 53.833 52.037 0.055 0.000 0.628 333 A CB -0.493 18.549 19.000 0.071 0.000 0.814 333 A HN 0.430 nan 8.150 nan 0.000 0.444 334 N N -0.451 118.050 118.700 -0.331 0.000 2.409 334 N HA -0.067 4.672 4.740 -0.001 0.000 0.179 334 N C 1.877 177.213 175.510 -0.290 0.000 1.032 334 N CA 1.170 53.889 53.050 -0.551 0.000 0.898 334 N CB -0.089 37.670 38.487 -1.214 0.000 0.971 334 N HN 0.482 nan 8.380 nan 0.000 0.441 335 S N 0.669 116.304 115.700 -0.108 0.000 2.383 335 S HA 0.088 4.557 4.470 -0.001 0.000 0.227 335 S C 1.932 176.581 174.600 0.082 0.000 1.026 335 S CA 0.482 58.738 58.200 0.093 0.000 0.981 335 S CB 0.011 63.250 63.200 0.066 0.000 0.818 335 S HN 0.199 nan 8.310 nan 0.000 0.472 336 L N 0.843 122.107 121.223 0.068 0.000 2.131 336 L HA 0.092 4.431 4.340 -0.001 0.000 0.206 336 L C 2.956 179.900 176.870 0.123 0.000 1.087 336 L CA 0.969 55.875 54.840 0.110 0.000 0.767 336 L CB -0.667 41.491 42.059 0.165 0.000 0.917 336 L HN 0.384 nan 8.230 nan 0.000 0.441 337 A N 0.196 123.061 122.820 0.075 0.000 1.902 337 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 337 A C 2.312 179.938 177.584 0.070 0.000 1.181 337 A CA 1.678 53.734 52.037 0.032 0.000 0.623 337 A CB -1.162 17.734 19.000 -0.175 0.000 0.818 337 A HN 0.700 nan 8.150 nan 0.000 0.443 338 C N -1.613 117.751 119.300 0.106 0.000 2.525 338 C HA 0.270 4.729 4.460 -0.001 0.000 0.279 338 C C 1.568 176.622 174.990 0.107 0.000 1.437 338 C CA 0.543 59.648 59.018 0.145 0.000 1.704 338 C CB -1.667 26.205 27.740 0.220 0.000 1.672 338 C HN 0.614 nan 8.230 nan 0.000 0.582 339 Q N -0.300 119.555 119.800 0.092 0.000 2.140 339 Q HA 0.266 4.605 4.340 -0.001 0.000 0.227 339 Q C 1.545 177.586 176.000 0.068 0.000 0.798 339 Q CA 0.494 56.340 55.803 0.072 0.000 0.987 339 Q CB 0.949 29.725 28.738 0.063 0.000 1.161 339 Q HN 0.716 nan 8.270 nan 0.000 0.480 340 G N 2.008 110.856 108.800 0.081 0.000 2.155 340 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.257 340 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.257 340 G C 0.552 175.498 174.900 0.076 0.000 0.983 340 G CA 0.700 45.846 45.100 0.077 0.000 0.676 340 G HN 0.265 nan 8.290 nan 0.000 0.528 341 K N -0.814 119.637 120.400 0.085 0.000 2.397 341 K HA 0.245 4.564 4.320 -0.001 0.000 0.202 341 K C 0.528 177.173 176.600 0.074 0.000 1.022 341 K CA -0.595 55.728 56.287 0.061 0.000 1.141 341 K CB 0.478 33.005 32.500 0.045 0.000 0.857 341 K HN 0.451 nan 8.250 nan 0.000 0.514 342 Y N 2.371 122.663 120.300 -0.013 0.000 2.346 342 Y HA 0.068 4.617 4.550 -0.001 0.000 0.330 342 Y C 0.154 176.037 175.900 -0.029 0.000 1.178 342 Y CA 0.114 58.199 58.100 -0.025 0.000 1.331 342 Y CB 0.737 39.177 38.460 -0.033 0.000 1.253 342 Y HN 0.045 nan 8.280 nan 0.000 0.529 343 T N 3.051 117.038 114.554 -0.945 0.000 2.932 343 T HA 0.313 4.662 4.350 -0.001 0.000 0.318 343 T C -2.480 171.696 174.700 -0.874 0.000 1.265 343 T CA -1.749 59.934 62.100 -0.695 0.000 1.036 343 T CB 1.748 70.430 68.868 -0.310 0.000 1.209 343 T HN 0.285 nan 8.240 nan 0.000 0.484 344 P HA -0.085 nan 4.420 nan 0.000 0.221 344 P C 1.714 178.882 177.300 -0.220 0.000 1.145 344 P CA 0.989 63.909 63.100 -0.300 0.000 0.795 344 P CB 0.124 31.741 31.700 -0.138 0.000 0.775 345 S N -1.648 113.921 115.700 -0.218 0.000 2.343 345 S HA 0.127 4.596 4.470 -0.001 0.000 0.219 345 S C 1.213 175.735 174.600 -0.128 0.000 1.033 345 S CA 1.706 59.822 58.200 -0.140 0.000 1.014 345 S CB -0.755 62.372 63.200 -0.121 0.000 0.915 345 S HN 0.324 nan 8.310 nan 0.000 0.435 346 G N -0.140 108.558 108.800 -0.170 0.000 2.236 346 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.231 346 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.231 346 G C 0.048 174.900 174.900 -0.081 0.000 1.334 346 G CA 0.390 45.426 45.100 -0.106 0.000 1.137 346 G HN 0.273 nan 8.290 nan 0.000 0.482 347 Q N 0.494 120.270 119.800 -0.040 0.000 2.234 347 Q HA 0.294 4.633 4.340 -0.001 0.000 0.206 347 Q C 1.570 177.551 176.000 -0.032 0.000 0.980 347 Q CA 2.239 58.027 55.803 -0.025 0.000 0.869 347 Q CB -0.606 28.123 28.738 -0.015 0.000 0.912 347 Q HN 1.476 nan 8.270 nan 0.000 0.436 348 A N -0.392 122.403 122.820 -0.042 0.000 2.347 348 A HA 0.609 4.928 4.320 -0.001 0.000 0.287 348 A C 0.306 177.859 177.584 -0.052 0.000 1.199 348 A CA 0.368 52.381 52.037 -0.040 0.000 0.851 348 A CB 0.094 19.072 19.000 -0.036 0.000 1.118 348 A HN 0.391 nan 8.150 nan 0.000 0.525 360 N N -0.902 117.777 118.700 -0.036 0.000 1.872 360 N HA 0.137 4.876 4.740 -0.001 0.000 0.223 360 N C 0.245 175.808 175.510 0.088 0.000 1.424 360 N CA -0.115 52.958 53.050 0.039 0.000 0.710 360 N CB -0.371 38.025 38.487 -0.151 0.000 1.074 360 N HN 0.413 nan 8.380 nan 0.000 0.544 361 H N 0.600 119.776 119.070 0.177 0.000 2.502 361 H HA 0.366 4.921 4.556 -0.001 0.000 0.283 361 H C 0.854 176.248 175.328 0.109 0.000 1.015 361 H CA 1.141 57.262 56.048 0.121 0.000 1.298 361 H CB 0.280 30.089 29.762 0.078 0.000 1.411 361 H HN 0.497 nan 8.280 nan 0.000 0.556 362 A N 0.146 123.089 122.820 0.206 0.000 2.579 362 A HA 0.291 4.611 4.320 -0.001 0.000 0.273 362 A C -0.559 176.887 177.584 -0.230 0.000 1.363 362 A CA -0.093 51.946 52.037 0.003 0.000 0.953 362 A CB -0.523 18.442 19.000 -0.058 0.000 1.034 362 A HN 0.155 nan 8.150 nan 0.000 0.536 363 Y N 0.000 120.344 120.300 0.074 0.000 2.660 363 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 363 Y CA 0.000 58.138 58.100 0.063 0.000 1.940 363 Y CB 0.000 38.486 38.460 0.043 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758