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 1cg2_1_A DATA FIRST_RESID 26 DATA SEQUENCE QKRDNVLFQA ATDEQPAVIK TLEKLVNIET GTGDAEGIAA AGNFLEAELK DATA SEQUENCE NLGFTVTRSK SAGLVVGDNI VGKIKGRGGK NLLLMSHMDT VYLKGILAKA DATA SEQUENCE PFRVEGDKAY GPGIADDKGG NAVILHTLKL LKEYGVRDYG TITVLFNTDE DATA SEQUENCE EKGSFGSRDL IQEEAKLADY VLSFEPTSAG DEKLSLGTSG IAYVQVNITG DATA SEQUENCE KASHAGAAPE LGVNALVEAS DLVLRTMNID DKAKNLRFNW TIAKAGNVSN DATA SEQUENCE IIPASATLNA DVRYARNEDF DAAMKTLEER AQQKKLPEAD VKVIVTRGRP DATA SEQUENCE AFNAGEGGKK LVDKAVAYYK EAGGTLGVEE RTGGGTDAAY AALSGKPVIE DATA SEQUENCE SLGLPGFGYH SDKAEYVDIS AIPRRLYMAA RLIMDLGAG 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 26 Q HA 0.000 nan 4.340 nan 0.000 0.214 26 Q C 0.000 176.068 176.000 0.113 0.000 1.003 26 Q CA 0.000 55.875 55.803 0.120 0.000 1.022 26 Q CB 0.000 28.784 28.738 0.076 0.000 1.108 27 K N 1.416 121.878 120.400 0.104 0.000 2.378 27 K HA 0.249 4.568 4.320 -0.000 0.000 0.288 27 K C -0.278 176.392 176.600 0.117 0.000 1.057 27 K CA -0.044 56.293 56.287 0.084 0.000 0.971 27 K CB 0.321 32.862 32.500 0.070 0.000 0.975 27 K HN 0.352 nan 8.250 nan 0.000 0.475 28 R N 2.875 123.425 120.500 0.083 0.000 2.483 28 R HA -0.068 4.272 4.340 -0.000 0.000 0.329 28 R C -0.538 175.849 176.300 0.146 0.000 0.961 28 R CA -0.099 56.060 56.100 0.098 0.000 1.041 28 R CB 0.162 30.409 30.300 -0.089 0.000 0.930 28 R HN 0.801 nan 8.270 nan 0.000 0.413 29 D N 4.042 124.614 120.400 0.287 0.000 2.348 29 D HA -0.033 4.606 4.640 -0.000 0.000 0.259 29 D C 0.118 176.600 176.300 0.305 0.000 1.296 29 D CA 0.171 54.331 54.000 0.267 0.000 0.931 29 D CB 0.505 41.451 40.800 0.244 0.000 1.067 29 D HN 0.597 nan 8.370 nan 0.000 0.503 30 N N 2.730 121.550 118.700 0.200 0.000 2.396 30 N HA -0.097 4.643 4.740 -0.000 0.000 0.180 30 N C 1.775 177.432 175.510 0.244 0.000 1.028 30 N CA 0.467 53.634 53.050 0.195 0.000 0.893 30 N CB 0.476 39.025 38.487 0.104 0.000 0.967 30 N HN 0.294 nan 8.380 nan 0.000 0.440 31 V N 1.517 121.578 119.914 0.244 0.000 2.307 31 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 31 V C 2.395 178.678 176.094 0.316 0.000 1.045 31 V CA 1.025 63.480 62.300 0.258 0.000 1.024 31 V CB -0.486 31.503 31.823 0.276 0.000 0.651 31 V HN 0.158 nan 8.190 nan 0.000 0.449 32 L N -0.419 121.011 121.223 0.345 0.000 2.017 32 L HA -0.146 4.193 4.340 -0.000 0.000 0.208 32 L C 2.189 179.228 176.870 0.281 0.000 1.073 32 L CA 2.021 56.981 54.840 0.201 0.000 0.745 32 L CB -0.830 41.235 42.059 0.010 0.000 0.894 32 L HN 0.327 nan 8.230 nan 0.000 0.432 33 F N -0.225 119.887 119.950 0.270 0.000 2.161 33 F HA -0.272 4.255 4.527 -0.000 0.000 0.300 33 F C 2.561 178.413 175.800 0.087 0.000 1.089 33 F CA 1.880 59.973 58.000 0.155 0.000 1.282 33 F CB -0.172 38.802 39.000 -0.043 0.000 1.010 33 F HN 0.249 nan 8.300 nan 0.000 0.485 34 Q N 0.695 120.617 119.800 0.203 0.000 2.079 34 Q HA -0.065 4.274 4.340 -0.000 0.000 0.200 34 Q C 2.221 178.233 176.000 0.020 0.000 0.974 34 Q CA 1.861 57.725 55.803 0.102 0.000 0.840 34 Q CB -0.717 28.106 28.738 0.142 0.000 0.898 34 Q HN 0.422 nan 8.270 nan 0.000 0.430 35 A N 0.251 123.110 122.820 0.065 0.000 1.902 35 A HA -0.066 4.253 4.320 -0.000 0.000 0.217 35 A C 2.278 179.852 177.584 -0.016 0.000 1.181 35 A CA 1.970 54.038 52.037 0.052 0.000 0.623 35 A CB -1.153 17.913 19.000 0.111 0.000 0.818 35 A HN 0.486 nan 8.150 nan 0.000 0.443 36 A N -0.878 121.903 122.820 -0.065 0.000 1.902 36 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 36 A C 2.291 179.761 177.584 -0.190 0.000 1.181 36 A CA 2.295 54.260 52.037 -0.120 0.000 0.623 36 A CB -1.293 17.623 19.000 -0.140 0.000 0.818 36 A HN 0.449 nan 8.150 nan 0.000 0.443 37 T N 0.235 114.616 114.554 -0.288 0.000 2.833 37 T HA -0.107 4.243 4.350 -0.000 0.000 0.269 37 T C 1.317 175.948 174.700 -0.115 0.000 1.054 37 T CA 1.443 63.398 62.100 -0.242 0.000 1.135 37 T CB -0.335 68.382 68.868 -0.252 0.000 0.869 37 T HN 0.453 nan 8.240 nan 0.000 0.466 38 D N 0.853 121.208 120.400 -0.076 0.000 2.224 38 D HA -0.030 4.609 4.640 -0.000 0.000 0.205 38 D C 2.192 178.467 176.300 -0.042 0.000 0.965 38 D CA 0.591 54.569 54.000 -0.037 0.000 0.852 38 D CB -0.109 40.687 40.800 -0.007 0.000 0.947 38 D HN 0.253 nan 8.370 nan 0.000 0.494 39 E N 0.848 121.014 120.200 -0.057 0.000 2.274 39 E HA -0.144 4.205 4.350 -0.000 0.000 0.194 39 E C 1.881 178.396 176.600 -0.141 0.000 0.996 39 E CA 0.179 56.531 56.400 -0.080 0.000 0.840 39 E CB -0.079 29.581 29.700 -0.067 0.000 0.772 39 E HN 0.466 nan 8.360 nan 0.000 0.491 40 Q N 0.666 120.399 119.800 -0.111 0.000 2.047 40 Q HA -0.177 4.163 4.340 -0.000 0.000 0.211 40 Q C -0.757 175.188 176.000 -0.092 0.000 1.005 40 Q CA 2.831 58.574 55.803 -0.100 0.000 0.866 40 Q CB -0.695 28.002 28.738 -0.068 0.000 0.938 40 Q HN 0.199 nan 8.270 nan 0.000 0.414 41 P HA -0.146 nan 4.420 nan 0.000 0.218 41 P C 0.723 177.992 177.300 -0.052 0.000 1.149 41 P CA 1.948 65.027 63.100 -0.035 0.000 0.817 41 P CB -0.158 31.533 31.700 -0.015 0.000 0.785 42 A N 0.017 122.780 122.820 -0.096 0.000 1.930 42 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 42 A C 2.471 179.915 177.584 -0.233 0.000 1.175 42 A CA 1.475 53.456 52.037 -0.093 0.000 0.627 42 A CB -1.558 17.414 19.000 -0.047 0.000 0.815 42 A HN 0.052 nan 8.150 nan 0.000 0.443 43 V N 0.786 120.409 119.914 -0.486 0.000 2.295 43 V HA -0.251 3.868 4.120 -0.000 0.000 0.246 43 V C 2.422 178.463 176.094 -0.088 0.000 1.049 43 V CA 1.750 63.762 62.300 -0.480 0.000 1.024 43 V CB -0.672 30.941 31.823 -0.350 0.000 0.648 43 V HN 0.521 nan 8.190 nan 0.000 0.447 44 I N 0.042 120.589 120.570 -0.037 0.000 2.264 44 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 44 I C 2.641 178.784 176.117 0.043 0.000 1.111 44 I CA 1.560 62.901 61.300 0.068 0.000 1.382 44 I CB -1.217 36.840 38.000 0.097 0.000 1.060 44 I HN 0.266 nan 8.210 nan 0.000 0.418 45 K N 0.241 120.645 120.400 0.007 0.000 2.025 45 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 45 K C 2.238 178.814 176.600 -0.040 0.000 1.049 45 K CA 1.634 57.907 56.287 -0.023 0.000 0.933 45 K CB -0.913 31.596 32.500 0.016 0.000 0.714 45 K HN 0.481 nan 8.250 nan 0.000 0.438 46 T N 1.641 116.240 114.554 0.075 0.000 2.746 46 T HA -0.040 4.310 4.350 -0.000 0.000 0.267 46 T C 1.799 176.479 174.700 -0.033 0.000 1.039 46 T CA 1.514 63.686 62.100 0.121 0.000 1.142 46 T CB -0.279 68.798 68.868 0.348 0.000 0.866 46 T HN 0.167 nan 8.240 nan 0.000 0.444 47 L N 0.637 121.847 121.223 -0.022 0.000 2.042 47 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 47 L C 2.803 179.507 176.870 -0.276 0.000 1.076 47 L CA 1.570 56.383 54.840 -0.045 0.000 0.749 47 L CB -0.517 41.611 42.059 0.116 0.000 0.893 47 L HN 0.359 nan 8.230 nan 0.000 0.432 48 E N 0.707 120.552 120.200 -0.592 0.000 2.085 48 E HA -0.291 4.059 4.350 -0.000 0.000 0.194 48 E C 2.426 178.658 176.600 -0.613 0.000 0.994 48 E CA 1.992 57.694 56.400 -1.164 0.000 0.801 48 E CB 0.071 29.091 29.700 -1.133 0.000 0.743 48 E HN 0.415 nan 8.360 nan 0.000 0.453 49 K N 0.927 121.063 120.400 -0.440 0.000 2.026 49 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 49 K C 2.102 178.402 176.600 -0.499 0.000 1.048 49 K CA 1.595 57.607 56.287 -0.458 0.000 0.929 49 K CB -1.144 31.039 32.500 -0.528 0.000 0.713 49 K HN 0.173 nan 8.250 nan 0.000 0.439 50 L N 0.411 121.363 121.223 -0.451 0.000 2.017 50 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 50 L C 2.647 179.382 176.870 -0.225 0.000 1.073 50 L CA 0.979 55.611 54.840 -0.347 0.000 0.745 50 L CB -0.479 41.445 42.059 -0.225 0.000 0.894 50 L HN 0.207 nan 8.230 nan 0.000 0.432 51 V N 0.111 119.918 119.914 -0.180 0.000 2.469 51 V HA -0.261 3.859 4.120 -0.000 0.000 0.251 51 V C 1.944 177.971 176.094 -0.112 0.000 1.064 51 V CA 1.587 63.831 62.300 -0.092 0.000 1.066 51 V CB -0.669 31.176 31.823 0.037 0.000 0.667 51 V HN 0.501 nan 8.190 nan 0.000 0.461 52 N N -0.139 118.456 118.700 -0.174 0.000 2.571 52 N HA 0.093 4.832 4.740 -0.000 0.000 0.189 52 N C 0.432 175.862 175.510 -0.134 0.000 1.154 52 N CA 0.557 53.520 53.050 -0.144 0.000 0.907 52 N CB 0.091 38.474 38.487 -0.173 0.000 0.977 52 N HN 0.426 nan 8.380 nan 0.000 0.449 53 I N 1.671 122.149 120.570 -0.152 0.000 2.337 53 I HA 0.118 4.287 4.170 -0.000 0.000 0.285 53 I C -0.052 176.015 176.117 -0.084 0.000 1.041 53 I CA -0.457 60.768 61.300 -0.125 0.000 1.199 53 I CB 0.802 38.705 38.000 -0.161 0.000 1.370 53 I HN -0.229 nan 8.210 nan 0.000 0.470 54 E N 4.351 124.517 120.200 -0.057 0.000 2.417 54 E HA 0.024 4.374 4.350 -0.000 0.000 0.261 54 E C 0.302 176.896 176.600 -0.009 0.000 1.000 54 E CA 0.307 56.689 56.400 -0.029 0.000 0.919 54 E CB 0.522 30.212 29.700 -0.016 0.000 0.955 54 E HN 0.603 nan 8.360 nan 0.000 0.455 55 T N -0.115 114.448 114.554 0.015 0.000 3.533 55 T HA 0.296 4.646 4.350 -0.000 0.000 0.275 55 T C 0.499 175.238 174.700 0.065 0.000 1.000 55 T CA -0.680 61.438 62.100 0.030 0.000 1.015 55 T CB 0.410 69.290 68.868 0.019 0.000 1.153 55 T HN 0.391 nan 8.240 nan 0.000 0.504 56 G N 1.614 110.459 108.800 0.074 0.000 2.353 56 G HA2 0.379 4.338 3.960 -0.000 0.000 0.239 56 G HA3 0.379 4.338 3.960 -0.000 0.000 0.239 56 G C 0.264 175.197 174.900 0.055 0.000 1.295 56 G CA -0.414 44.736 45.100 0.083 0.000 0.884 56 G HN 0.448 nan 8.290 nan 0.000 0.537 57 T N 1.245 115.828 114.554 0.048 0.000 2.800 57 T HA 0.337 4.687 4.350 -0.000 0.000 0.283 57 T C 1.657 176.377 174.700 0.034 0.000 0.999 57 T CA 1.313 63.437 62.100 0.040 0.000 1.176 57 T CB 0.532 69.419 68.868 0.031 0.000 0.973 57 T HN 1.824 nan 8.240 nan 0.000 0.519 58 G N 2.994 111.814 108.800 0.033 0.000 2.254 58 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.225 58 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.225 58 G C 0.103 175.016 174.900 0.022 0.000 1.003 58 G CA -0.102 45.014 45.100 0.026 0.000 0.622 58 G HN 0.778 nan 8.290 nan 0.000 0.507 59 D N 1.890 122.305 120.400 0.024 0.000 2.441 59 D HA 0.552 5.192 4.640 -0.000 0.000 0.243 59 D C 1.744 178.053 176.300 0.016 0.000 1.257 59 D CA 0.765 54.776 54.000 0.019 0.000 1.027 59 D CB 0.464 41.276 40.800 0.021 0.000 1.084 59 D HN 0.518 nan 8.370 nan 0.000 0.514 60 A N 3.808 126.636 122.820 0.014 0.000 1.917 60 A HA -0.247 4.072 4.320 -0.000 0.000 0.219 60 A C 2.126 179.715 177.584 0.008 0.000 1.182 60 A CA 2.376 54.421 52.037 0.012 0.000 0.633 60 A CB -0.701 18.305 19.000 0.010 0.000 0.819 60 A HN 0.596 nan 8.150 nan 0.000 0.448 61 E N -0.980 119.223 120.200 0.005 0.000 2.047 61 E HA 0.022 4.372 4.350 -0.000 0.000 0.191 61 E C 2.373 178.971 176.600 -0.004 0.000 0.987 61 E CA 1.690 58.090 56.400 0.000 0.000 0.799 61 E CB -1.604 28.095 29.700 -0.002 0.000 0.752 61 E HN 0.717 nan 8.360 nan 0.000 0.449 62 G N 0.544 109.341 108.800 -0.004 0.000 2.404 62 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.215 62 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.215 62 G C 1.688 176.582 174.900 -0.009 0.000 1.174 62 G CA 1.023 46.116 45.100 -0.012 0.000 0.780 62 G HN 0.413 nan 8.290 nan 0.000 0.537 63 I N 1.914 122.486 120.570 0.004 0.000 2.335 63 I HA -0.146 4.024 4.170 -0.000 0.000 0.251 63 I C 3.156 179.277 176.117 0.006 0.000 1.129 63 I CA 1.216 62.522 61.300 0.010 0.000 1.402 63 I CB -1.193 36.820 38.000 0.022 0.000 1.069 63 I HN 0.266 nan 8.210 nan 0.000 0.424 64 A N 0.861 123.685 122.820 0.006 0.000 1.872 64 A HA -0.024 4.296 4.320 -0.000 0.000 0.214 64 A C 2.613 180.201 177.584 0.006 0.000 1.187 64 A CA 1.687 53.729 52.037 0.007 0.000 0.614 64 A CB -0.767 18.237 19.000 0.007 0.000 0.826 64 A HN 0.380 nan 8.150 nan 0.000 0.442 65 A N 0.055 122.874 122.820 -0.001 0.000 1.883 65 A HA 0.103 4.423 4.320 -0.000 0.000 0.217 65 A C 2.526 180.115 177.584 0.008 0.000 1.186 65 A CA 2.355 54.391 52.037 -0.002 0.000 0.624 65 A CB -1.123 17.862 19.000 -0.025 0.000 0.822 65 A HN 1.083 nan 8.150 nan 0.000 0.444 66 A N -0.608 122.202 122.820 -0.016 0.000 1.902 66 A HA 0.105 4.425 4.320 -0.000 0.000 0.217 66 A C 2.429 180.015 177.584 0.002 0.000 1.181 66 A CA 1.990 54.014 52.037 -0.023 0.000 0.623 66 A CB -1.417 17.549 19.000 -0.057 0.000 0.818 66 A HN 0.791 nan 8.150 nan 0.000 0.443 67 G N -0.236 108.560 108.800 -0.007 0.000 2.432 67 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 67 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 67 G C 1.381 176.281 174.900 -0.001 0.000 1.135 67 G CA 1.049 46.143 45.100 -0.011 0.000 0.767 67 G HN 0.529 nan 8.290 nan 0.000 0.550 68 N N 0.142 118.856 118.700 0.023 0.000 2.142 68 N HA -0.075 4.664 4.740 -0.000 0.000 0.186 68 N C 1.750 177.277 175.510 0.028 0.000 1.023 68 N CA 0.714 53.778 53.050 0.023 0.000 0.852 68 N CB -0.501 38.006 38.487 0.033 0.000 0.998 68 N HN 0.363 nan 8.380 nan 0.000 0.424 69 F N 1.839 121.733 119.950 -0.094 0.000 2.075 69 F HA -0.034 4.493 4.527 -0.000 0.000 0.297 69 F C 2.039 177.754 175.800 -0.143 0.000 1.113 69 F CA 1.120 59.053 58.000 -0.112 0.000 1.218 69 F CB -0.384 38.540 39.000 -0.127 0.000 0.984 69 F HN -0.082 nan 8.300 nan 0.000 0.472 70 L N 0.151 121.277 121.223 -0.163 0.000 2.131 70 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 70 L C 2.512 179.241 176.870 -0.235 0.000 1.092 70 L CA 1.827 56.465 54.840 -0.335 0.000 0.759 70 L CB -0.850 40.920 42.059 -0.481 0.000 0.903 70 L HN 0.308 nan 8.230 nan 0.000 0.435 71 E N 0.524 120.642 120.200 -0.137 0.000 2.072 71 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 71 E C 2.250 178.781 176.600 -0.115 0.000 0.985 71 E CA 1.132 57.485 56.400 -0.078 0.000 0.801 71 E CB 0.028 29.708 29.700 -0.033 0.000 0.750 71 E HN 0.434 nan 8.360 nan 0.000 0.452 72 A N 1.556 124.275 122.820 -0.168 0.000 1.865 72 A HA -0.214 4.105 4.320 -0.000 0.000 0.217 72 A C 2.054 179.504 177.584 -0.223 0.000 1.191 72 A CA 1.662 53.594 52.037 -0.176 0.000 0.623 72 A CB -0.572 18.312 19.000 -0.192 0.000 0.826 72 A HN 0.254 nan 8.150 nan 0.000 0.444 73 E N 0.101 120.071 120.200 -0.384 0.000 2.085 73 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 73 E C 2.070 178.548 176.600 -0.204 0.000 0.994 73 E CA 1.029 57.211 56.400 -0.363 0.000 0.801 73 E CB -0.515 28.852 29.700 -0.555 0.000 0.743 73 E HN 0.677 nan 8.360 nan 0.000 0.453 74 L N 0.584 121.697 121.223 -0.183 0.000 2.083 74 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 74 L C 2.471 179.381 176.870 0.067 0.000 1.083 74 L CA 1.136 55.897 54.840 -0.132 0.000 0.752 74 L CB -0.254 41.683 42.059 -0.202 0.000 0.899 74 L HN 0.071 nan 8.230 nan 0.000 0.433 75 K N -0.314 120.096 120.400 0.016 0.000 2.103 75 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 75 K C 1.796 178.419 176.600 0.038 0.000 1.052 75 K CA 0.880 57.196 56.287 0.048 0.000 0.945 75 K CB -0.089 32.416 32.500 0.008 0.000 0.722 75 K HN 0.241 nan 8.250 nan 0.000 0.443 76 N N 1.075 119.771 118.700 -0.007 0.000 2.289 76 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 76 N C 1.308 176.836 175.510 0.030 0.000 1.016 76 N CA 0.954 53.998 53.050 -0.010 0.000 0.872 76 N CB 0.001 38.454 38.487 -0.056 0.000 0.973 76 N HN 0.168 nan 8.380 nan 0.000 0.433 77 L N -1.079 120.198 121.223 0.090 0.000 2.611 77 L HA 0.249 4.589 4.340 -0.000 0.000 0.229 77 L C 1.140 178.095 176.870 0.142 0.000 1.137 77 L CA 0.120 55.051 54.840 0.152 0.000 0.901 77 L CB -0.099 42.120 42.059 0.268 0.000 1.098 77 L HN 0.151 nan 8.230 nan 0.000 0.456 78 G N -0.477 108.386 108.800 0.106 0.000 2.157 78 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.248 78 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.248 78 G C 0.109 174.997 174.900 -0.019 0.000 0.979 78 G CA -0.478 44.633 45.100 0.018 0.000 0.650 78 G HN 0.151 nan 8.290 nan 0.000 0.529 79 F N 1.369 121.312 119.950 -0.011 0.000 2.410 79 F HA 0.520 5.047 4.527 -0.000 0.000 0.334 79 F C 1.291 177.086 175.800 -0.008 0.000 1.134 79 F CA 0.437 58.431 58.000 -0.010 0.000 1.227 79 F CB 1.148 40.135 39.000 -0.022 0.000 1.194 79 F HN -0.070 nan 8.300 nan 0.000 0.571 80 T N 3.145 117.801 114.554 0.171 0.000 2.738 80 T HA 0.426 4.776 4.350 -0.000 0.000 0.298 80 T C -0.397 174.376 174.700 0.122 0.000 0.962 80 T CA -0.505 61.656 62.100 0.101 0.000 0.972 80 T CB 0.425 69.327 68.868 0.056 0.000 0.928 80 T HN 0.209 nan 8.240 nan 0.000 0.474 81 V N 4.938 124.906 119.914 0.090 0.000 2.439 81 V HA 0.624 4.743 4.120 -0.000 0.000 0.282 81 V C 0.652 176.773 176.094 0.045 0.000 1.039 81 V CA -0.781 61.559 62.300 0.066 0.000 0.913 81 V CB 1.389 33.240 31.823 0.047 0.000 0.983 81 V HN 1.046 nan 8.190 nan 0.000 0.460 82 T N 2.610 117.188 114.554 0.040 0.000 2.893 82 T HA 0.732 5.082 4.350 -0.000 0.000 0.291 82 T C -0.565 174.152 174.700 0.028 0.000 1.028 82 T CA -1.026 61.092 62.100 0.030 0.000 0.995 82 T CB 1.924 70.808 68.868 0.027 0.000 1.051 82 T HN 0.530 nan 8.240 nan 0.000 0.470 83 R N 0.778 121.293 120.500 0.024 0.000 2.532 83 R HA 0.703 5.042 4.340 -0.000 0.000 0.295 83 R C -0.635 175.678 176.300 0.021 0.000 0.968 83 R CA -0.780 55.335 56.100 0.025 0.000 0.916 83 R CB 1.901 32.215 30.300 0.023 0.000 1.124 83 R HN 0.689 nan 8.270 nan 0.000 0.463 84 S N 1.071 116.784 115.700 0.022 0.000 2.707 84 S HA 0.134 4.604 4.470 -0.000 0.000 0.312 84 S C -0.754 173.858 174.600 0.019 0.000 1.116 84 S CA -0.640 57.570 58.200 0.018 0.000 1.078 84 S CB 0.837 64.046 63.200 0.014 0.000 0.997 84 S HN 0.328 nan 8.310 nan 0.000 0.477 85 K N 3.058 123.468 120.400 0.016 0.000 2.448 85 K HA 0.250 4.570 4.320 -0.000 0.000 0.278 85 K C 0.200 176.810 176.600 0.017 0.000 1.009 85 K CA 0.032 56.329 56.287 0.017 0.000 0.995 85 K CB 0.382 32.891 32.500 0.014 0.000 0.917 85 K HN 0.813 nan 8.250 nan 0.000 0.481 86 S N 2.376 118.088 115.700 0.021 0.000 2.537 86 S HA 0.306 4.775 4.470 -0.000 0.000 0.286 86 S C 0.288 174.901 174.600 0.021 0.000 1.299 86 S CA -0.089 58.125 58.200 0.023 0.000 1.067 86 S CB 0.733 63.950 63.200 0.030 0.000 0.864 86 S HN 0.886 nan 8.310 nan 0.000 0.494 87 A N 3.251 126.084 122.820 0.021 0.000 2.445 87 A HA 0.590 4.910 4.320 -0.000 0.000 0.242 87 A C 1.335 178.936 177.584 0.028 0.000 1.075 87 A CA 0.309 52.359 52.037 0.022 0.000 0.777 87 A CB -0.850 18.162 19.000 0.020 0.000 1.013 87 A HN 1.639 nan 8.150 nan 0.000 0.493 88 G N -1.448 107.364 108.800 0.019 0.000 2.531 88 G HA2 0.117 4.077 3.960 -0.000 0.000 0.274 88 G HA3 0.117 4.077 3.960 -0.000 0.000 0.274 88 G C 0.586 175.491 174.900 0.009 0.000 1.159 88 G CA 1.030 46.137 45.100 0.012 0.000 0.969 88 G HN 2.326 nan 8.290 nan 0.000 0.554 89 L N -0.492 120.734 121.223 0.005 0.000 3.062 89 L HA 0.754 5.094 4.340 -0.000 0.000 0.255 89 L C 0.974 177.851 176.870 0.013 0.000 1.274 89 L CA 0.555 55.398 54.840 0.004 0.000 1.047 89 L CB 0.033 42.089 42.059 -0.006 0.000 1.402 89 L HN 1.037 nan 8.230 nan 0.000 0.550 90 V N 0.061 119.990 119.914 0.025 0.000 2.546 90 V HA 0.379 4.499 4.120 -0.000 0.000 0.284 90 V C 0.808 176.919 176.094 0.029 0.000 1.050 90 V CA -0.742 61.579 62.300 0.036 0.000 0.981 90 V CB 1.596 33.453 31.823 0.056 0.000 0.990 90 V HN 0.266 nan 8.190 nan 0.000 0.474 91 V N 4.689 124.620 119.914 0.029 0.000 2.572 91 V HA 0.649 4.769 4.120 -0.000 0.000 0.291 91 V C 0.837 176.947 176.094 0.028 0.000 1.039 91 V CA 1.094 63.408 62.300 0.025 0.000 1.055 91 V CB 0.233 32.070 31.823 0.023 0.000 0.969 91 V HN 1.390 nan 8.190 nan 0.000 0.482 92 G N 4.410 113.224 108.800 0.024 0.000 2.662 92 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.686 92 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.686 92 G C -1.092 173.824 174.900 0.027 0.000 1.271 92 G CA -0.749 44.367 45.100 0.026 0.000 0.816 92 G HN 0.653 nan 8.290 nan 0.000 0.608 93 D N 0.714 121.131 120.400 0.028 0.000 2.193 93 D HA 0.407 5.047 4.640 -0.000 0.000 0.244 93 D C 0.244 176.569 176.300 0.042 0.000 1.064 93 D CA -0.441 53.578 54.000 0.030 0.000 0.845 93 D CB 0.879 41.695 40.800 0.027 0.000 1.148 93 D HN 0.337 nan 8.370 nan 0.000 0.464 94 N N 1.986 120.712 118.700 0.043 0.000 2.472 94 N HA 0.212 4.952 4.740 -0.000 0.000 0.277 94 N C -0.151 175.397 175.510 0.064 0.000 1.081 94 N CA -0.362 52.723 53.050 0.059 0.000 0.973 94 N CB 1.375 39.888 38.487 0.043 0.000 1.105 94 N HN 0.309 nan 8.380 nan 0.000 0.470 95 I N 2.465 123.097 120.570 0.104 0.000 2.331 95 I HA 0.259 4.429 4.170 -0.000 0.000 0.292 95 I C 0.097 176.255 176.117 0.069 0.000 0.998 95 I CA -0.613 60.752 61.300 0.109 0.000 1.267 95 I CB 0.787 38.895 38.000 0.181 0.000 1.386 95 I HN 0.021 nan 8.210 nan 0.000 0.476 96 V N 5.550 125.481 119.914 0.029 0.000 2.444 96 V HA 0.719 4.839 4.120 -0.000 0.000 0.294 96 V C 0.448 176.544 176.094 0.003 0.000 1.022 96 V CA -0.535 61.758 62.300 -0.012 0.000 0.850 96 V CB 1.791 33.613 31.823 -0.001 0.000 0.992 96 V HN 0.927 nan 8.190 nan 0.000 0.426 97 G N 3.811 112.591 108.800 -0.033 0.000 2.452 97 G HA2 0.753 4.713 3.960 -0.000 0.000 0.324 97 G HA3 0.753 4.713 3.960 -0.000 0.000 0.324 97 G C -1.031 174.020 174.900 0.252 0.000 1.214 97 G CA -0.643 44.498 45.100 0.069 0.000 0.947 97 G HN 0.572 nan 8.290 nan 0.000 0.478 98 K N 0.762 121.385 120.400 0.372 0.000 2.469 98 K HA 0.642 4.962 4.320 -0.000 0.000 0.254 98 K C -1.539 175.092 176.600 0.052 0.000 0.939 98 K CA -0.728 55.705 56.287 0.244 0.000 0.812 98 K CB 3.162 35.723 32.500 0.103 0.000 1.301 98 K HN 0.433 nan 8.250 nan 0.000 0.433 99 I N 0.758 121.247 120.570 -0.134 0.000 2.722 99 I HA 0.218 4.388 4.170 -0.000 0.000 0.292 99 I C -1.560 174.526 176.117 -0.052 0.000 1.267 99 I CA -0.563 60.554 61.300 -0.305 0.000 1.036 99 I CB 2.065 39.518 38.000 -0.913 0.000 1.281 99 I HN 0.281 nan 8.210 nan 0.000 0.423 100 K N 3.782 124.180 120.400 -0.003 0.000 2.164 100 K HA 0.795 5.114 4.320 -0.000 0.000 0.258 100 K C 0.080 176.697 176.600 0.028 0.000 0.951 100 K CA -0.274 56.054 56.287 0.068 0.000 0.844 100 K CB 1.690 34.195 32.500 0.008 0.000 1.099 100 K HN 0.850 nan 8.250 nan 0.000 0.435 101 G N 0.341 109.093 108.800 -0.080 0.000 2.736 101 G HA2 0.237 4.197 3.960 -0.000 0.000 0.229 101 G HA3 0.237 4.197 3.960 -0.000 0.000 0.229 101 G C 0.299 175.021 174.900 -0.298 0.000 1.380 101 G CA -0.446 44.321 45.100 -0.555 0.000 1.040 101 G HN 0.444 nan 8.290 nan 0.000 0.568 102 R N -0.258 120.051 120.500 -0.318 0.000 2.313 102 R HA 0.253 4.593 4.340 -0.000 0.000 0.199 102 R C 0.823 177.055 176.300 -0.113 0.000 0.958 102 R CA 0.557 56.556 56.100 -0.170 0.000 1.047 102 R CB -0.254 29.958 30.300 -0.146 0.000 0.955 102 R HN 0.932 nan 8.270 nan 0.000 0.481 103 G N -1.290 107.442 108.800 -0.114 0.000 2.306 103 G HA2 0.362 4.322 3.960 -0.000 0.000 0.340 103 G HA3 0.362 4.322 3.960 -0.000 0.000 0.340 103 G C -0.375 174.522 174.900 -0.005 0.000 1.630 103 G CA -0.390 44.686 45.100 -0.040 0.000 0.937 103 G HN 0.418 nan 8.290 nan 0.000 0.693 104 G N 1.052 109.877 108.800 0.040 0.000 2.334 104 G HA2 0.503 4.463 3.960 -0.000 0.000 0.249 104 G HA3 0.503 4.463 3.960 -0.000 0.000 0.249 104 G C -0.972 173.993 174.900 0.107 0.000 1.327 104 G CA -0.351 44.797 45.100 0.079 0.000 0.979 104 G HN 0.796 nan 8.290 nan 0.000 0.471 105 K N 0.843 121.332 120.400 0.149 0.000 2.107 105 K HA 0.442 4.762 4.320 -0.000 0.000 0.251 105 K C -0.269 176.426 176.600 0.159 0.000 1.012 105 K CA -0.523 55.860 56.287 0.160 0.000 0.920 105 K CB 0.406 33.065 32.500 0.265 0.000 1.033 105 K HN 0.497 nan 8.250 nan 0.000 0.478 106 N N 1.461 120.229 118.700 0.113 0.000 2.399 106 N HA 0.404 5.144 4.740 -0.000 0.000 0.295 106 N C -0.416 175.155 175.510 0.101 0.000 1.048 106 N CA -0.432 52.672 53.050 0.089 0.000 0.886 106 N CB 1.283 39.797 38.487 0.045 0.000 1.185 106 N HN 0.274 nan 8.380 nan 0.000 0.487 107 L N 1.213 122.484 121.223 0.080 0.000 2.341 107 L HA 0.594 4.934 4.340 -0.000 0.000 0.267 107 L C -0.844 176.053 176.870 0.045 0.000 1.009 107 L CA -1.150 53.743 54.840 0.089 0.000 0.819 107 L CB 2.014 44.113 42.059 0.066 0.000 1.323 107 L HN 0.218 nan 8.230 nan 0.000 0.425 108 L N 3.052 124.307 121.223 0.052 0.000 2.406 108 L HA 0.563 4.902 4.340 -0.000 0.000 0.272 108 L C -1.300 175.592 176.870 0.037 0.000 0.980 108 L CA -0.095 54.757 54.840 0.020 0.000 0.831 108 L CB 1.559 43.627 42.059 0.014 0.000 1.253 108 L HN 0.389 nan 8.230 nan 0.000 0.406 109 L N 5.890 127.111 121.223 -0.004 0.000 2.313 109 L HA 0.608 4.948 4.340 -0.000 0.000 0.283 109 L C -0.367 176.467 176.870 -0.060 0.000 1.013 109 L CA -0.446 54.431 54.840 0.060 0.000 0.816 109 L CB 1.666 43.694 42.059 -0.052 0.000 1.236 109 L HN 0.636 nan 8.230 nan 0.000 0.419 110 M N 2.327 121.977 119.600 0.082 0.000 2.598 110 M HA 0.621 5.100 4.480 -0.000 0.000 0.317 110 M C -0.442 175.916 176.300 0.098 0.000 1.179 110 M CA -0.421 54.882 55.300 0.005 0.000 0.936 110 M CB 2.401 35.023 32.600 0.036 0.000 1.713 110 M HN 0.570 nan 8.290 nan 0.000 0.460 111 S N 0.229 115.963 115.700 0.056 0.000 2.558 111 S HA 0.457 4.927 4.470 -0.000 0.000 0.277 111 S C -1.881 172.866 174.600 0.245 0.000 1.143 111 S CA -0.856 57.438 58.200 0.156 0.000 0.865 111 S CB 0.967 64.279 63.200 0.187 0.000 1.102 111 S HN 0.863 nan 8.310 nan 0.000 0.454 112 H N 1.764 120.931 119.070 0.161 0.000 2.472 112 H HA 0.659 5.215 4.556 -0.000 0.000 0.338 112 H C 0.888 176.278 175.328 0.103 0.000 1.133 112 H CA -0.882 55.245 56.048 0.131 0.000 1.216 112 H CB 0.760 30.570 29.762 0.080 0.000 1.497 112 H HN 0.522 nan 8.280 nan 0.000 0.500 113 M N 0.745 120.457 119.600 0.187 0.000 2.334 113 M HA -0.027 4.453 4.480 -0.000 0.000 0.266 113 M C 0.125 176.497 176.300 0.119 0.000 1.082 113 M CA 0.429 55.770 55.300 0.068 0.000 1.141 113 M CB 0.077 32.697 32.600 0.033 0.000 1.380 113 M HN 0.762 nan 8.290 nan 0.000 0.440 114 D N 1.345 121.884 120.400 0.232 0.000 2.344 114 D HA 0.154 4.793 4.640 -0.000 0.000 0.244 114 D C 0.043 176.499 176.300 0.259 0.000 1.134 114 D CA 0.033 54.150 54.000 0.195 0.000 0.930 114 D CB 0.928 41.803 40.800 0.124 0.000 1.175 114 D HN 0.103 nan 8.370 nan 0.000 0.437 115 T N -3.302 111.356 114.554 0.173 0.000 2.907 115 T HA 0.396 4.746 4.350 -0.000 0.000 0.290 115 T C 0.917 175.662 174.700 0.075 0.000 1.066 115 T CA -0.466 61.749 62.100 0.190 0.000 1.012 115 T CB 1.136 70.186 68.868 0.304 0.000 1.184 115 T HN 0.417 nan 8.240 nan 0.000 0.522 116 V N -1.351 118.512 119.914 -0.085 0.000 3.620 116 V HA 0.382 4.502 4.120 -0.000 0.000 0.286 116 V C -0.212 175.710 176.094 -0.285 0.000 1.288 116 V CA -0.195 61.955 62.300 -0.251 0.000 1.178 116 V CB -2.227 29.298 31.823 -0.496 0.000 0.986 116 V HN 0.716 nan 8.190 nan 0.000 0.431 117 Y N 0.248 120.528 120.300 -0.033 0.000 2.374 117 Y HA 0.676 5.225 4.550 -0.000 0.000 0.322 117 Y C 0.494 176.389 175.900 -0.009 0.000 1.275 117 Y CA -0.845 57.245 58.100 -0.017 0.000 1.307 117 Y CB 0.932 39.390 38.460 -0.003 0.000 1.282 117 Y HN 0.057 nan 8.280 nan 0.000 0.509 118 L N 1.137 122.465 121.223 0.175 0.000 2.375 118 L HA 0.378 4.717 4.340 -0.000 0.000 0.268 118 L C -0.004 176.917 176.870 0.086 0.000 1.058 118 L CA -1.215 53.682 54.840 0.094 0.000 0.803 118 L CB 0.921 43.018 42.059 0.064 0.000 1.212 118 L HN 0.369 nan 8.230 nan 0.000 0.451 119 K N 0.562 120.993 120.400 0.052 0.000 2.485 119 K HA 0.279 4.598 4.320 -0.000 0.000 0.277 119 K C 0.885 177.502 176.600 0.029 0.000 0.990 119 K CA 0.500 56.807 56.287 0.034 0.000 0.994 119 K CB 0.303 32.816 32.500 0.022 0.000 0.906 119 K HN 1.031 nan 8.250 nan 0.000 0.488 120 G N 1.085 109.896 108.800 0.017 0.000 2.175 120 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 120 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 120 G C 0.753 175.660 174.900 0.013 0.000 0.982 120 G CA 0.204 45.312 45.100 0.012 0.000 0.641 120 G HN 0.640 nan 8.290 nan 0.000 0.527 121 I N 0.964 121.543 120.570 0.016 0.000 2.286 121 I HA 0.011 4.180 4.170 -0.000 0.000 0.248 121 I C 2.559 178.656 176.117 -0.033 0.000 1.115 121 I CA 1.766 63.068 61.300 0.003 0.000 1.392 121 I CB -0.257 37.737 38.000 -0.011 0.000 1.065 121 I HN 0.378 nan 8.210 nan 0.000 0.418 122 L N 0.226 121.426 121.223 -0.040 0.000 2.127 122 L HA -0.227 4.112 4.340 -0.000 0.000 0.211 122 L C 2.564 179.427 176.870 -0.013 0.000 1.089 122 L CA 1.356 56.176 54.840 -0.032 0.000 0.757 122 L CB -0.916 41.126 42.059 -0.028 0.000 0.899 122 L HN 0.344 nan 8.230 nan 0.000 0.434 123 A N -0.509 122.306 122.820 -0.007 0.000 2.067 123 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 123 A C 2.236 179.819 177.584 -0.001 0.000 1.158 123 A CA 1.200 53.236 52.037 -0.003 0.000 0.661 123 A CB -0.110 18.890 19.000 -0.000 0.000 0.801 123 A HN 0.236 nan 8.150 nan 0.000 0.452 124 K N -0.535 119.866 120.400 0.001 0.000 2.141 124 K HA 0.273 4.593 4.320 -0.000 0.000 0.202 124 K C 0.692 177.292 176.600 0.000 0.000 1.045 124 K CA 1.148 57.438 56.287 0.006 0.000 0.971 124 K CB -0.362 32.150 32.500 0.020 0.000 0.795 124 K HN 0.310 nan 8.250 nan 0.000 0.459 125 A N 4.249 127.064 122.820 -0.008 0.000 2.709 125 A HA 0.382 4.702 4.320 -0.000 0.000 0.332 125 A C -2.530 175.050 177.584 -0.007 0.000 1.241 125 A CA -1.377 50.655 52.037 -0.009 0.000 0.782 125 A CB 0.576 19.572 19.000 -0.007 0.000 1.109 125 A HN -0.058 nan 8.150 nan 0.000 0.472 126 P HA 0.287 nan 4.420 nan 0.000 0.278 126 P C -0.308 177.046 177.300 0.089 0.000 1.266 126 P CA -0.510 62.616 63.100 0.044 0.000 0.807 126 P CB 0.686 32.405 31.700 0.033 0.000 1.094 127 F N 1.944 121.891 119.950 -0.004 0.000 2.495 127 F HA 0.260 4.787 4.527 -0.000 0.000 0.365 127 F C 0.551 176.374 175.800 0.038 0.000 1.090 127 F CA 0.490 58.505 58.000 0.025 0.000 1.235 127 F CB 0.367 39.366 39.000 -0.001 0.000 1.119 127 F HN 0.215 nan 8.300 nan 0.000 0.562 128 R N 3.568 123.689 120.500 -0.630 0.000 2.764 128 R HA 0.756 5.096 4.340 -0.000 0.000 0.270 128 R C -1.838 174.157 176.300 -0.508 0.000 1.014 128 R CA -1.238 54.613 56.100 -0.415 0.000 0.904 128 R CB 2.382 32.566 30.300 -0.193 0.000 1.236 128 R HN 0.431 nan 8.270 nan 0.000 0.466 129 V N 0.800 120.564 119.914 -0.250 0.000 2.623 129 V HA 0.664 4.783 4.120 -0.000 0.000 0.304 129 V C -0.795 175.270 176.094 -0.048 0.000 1.054 129 V CA -0.631 61.583 62.300 -0.143 0.000 0.882 129 V CB 1.564 33.331 31.823 -0.092 0.000 1.002 129 V HN 0.967 nan 8.190 nan 0.000 0.424 130 E N 2.497 122.696 120.200 -0.003 0.000 2.361 130 E HA 0.667 5.017 4.350 -0.000 0.000 0.270 130 E C 0.318 176.908 176.600 -0.016 0.000 0.911 130 E CA 0.412 56.809 56.400 -0.005 0.000 0.818 130 E CB 1.203 30.904 29.700 0.002 0.000 1.332 130 E HN 2.107 nan 8.360 nan 0.000 0.402 131 G N 1.933 110.716 108.800 -0.028 0.000 2.527 131 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.268 131 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.268 131 G C 0.599 175.473 174.900 -0.043 0.000 1.175 131 G CA 0.624 45.701 45.100 -0.037 0.000 0.962 131 G HN 1.387 nan 8.290 nan 0.000 0.560 132 D N 1.289 121.654 120.400 -0.058 0.000 2.370 132 D HA 0.186 4.826 4.640 -0.000 0.000 0.230 132 D C 0.530 176.780 176.300 -0.082 0.000 1.143 132 D CA 0.487 54.457 54.000 -0.051 0.000 0.834 132 D CB 0.032 40.812 40.800 -0.033 0.000 0.944 132 D HN 0.590 nan 8.370 nan 0.000 0.504 133 K N 0.126 120.444 120.400 -0.136 0.000 2.316 133 K HA 0.676 4.996 4.320 -0.000 0.000 0.251 133 K C -1.096 175.395 176.600 -0.183 0.000 0.934 133 K CA -0.919 55.220 56.287 -0.247 0.000 0.802 133 K CB 2.587 34.728 32.500 -0.599 0.000 1.171 133 K HN 0.027 nan 8.250 nan 0.000 0.426 134 A N 3.033 125.749 122.820 -0.172 0.000 2.311 134 A HA 0.505 4.824 4.320 -0.000 0.000 0.306 134 A C -1.494 175.992 177.584 -0.163 0.000 1.189 134 A CA -0.574 51.366 52.037 -0.162 0.000 0.791 134 A CB 0.229 19.201 19.000 -0.047 0.000 1.172 134 A HN 0.630 nan 8.150 nan 0.000 0.481 135 Y N 1.091 121.281 120.300 -0.184 0.000 2.320 135 Y HA 0.624 5.173 4.550 -0.000 0.000 0.324 135 Y C 1.049 176.909 175.900 -0.066 0.000 1.190 135 Y CA 0.568 58.642 58.100 -0.044 0.000 1.215 135 Y CB 2.190 40.618 38.460 -0.052 0.000 1.221 135 Y HN 1.030 nan 8.280 nan 0.000 0.486 136 G N 2.467 111.387 108.800 0.199 0.000 2.405 136 G HA2 0.258 4.218 3.960 -0.000 0.000 0.303 136 G HA3 0.258 4.218 3.960 -0.000 0.000 0.303 136 G C -3.470 171.447 174.900 0.028 0.000 1.644 136 G CA -1.366 43.820 45.100 0.143 0.000 0.899 136 G HN 0.207 nan 8.290 nan 0.000 0.667 137 P HA 0.338 nan 4.420 nan 0.000 0.264 137 P C 1.103 178.264 177.300 -0.232 0.000 1.229 137 P CA 1.904 64.660 63.100 -0.572 0.000 0.780 137 P CB 0.906 32.098 31.700 -0.846 0.000 0.808 138 G N 3.647 112.478 108.800 0.051 0.000 2.159 138 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.256 138 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.256 138 G C 0.910 175.854 174.900 0.074 0.000 0.977 138 G CA 0.171 45.361 45.100 0.150 0.000 0.652 138 G HN 0.547 nan 8.290 nan 0.000 0.531 139 I N 0.228 120.847 120.570 0.081 0.000 2.264 139 I HA 0.002 4.172 4.170 -0.000 0.000 0.248 139 I C 2.709 178.861 176.117 0.058 0.000 1.111 139 I CA 2.503 63.857 61.300 0.089 0.000 1.382 139 I CB -0.072 38.013 38.000 0.142 0.000 1.060 139 I HN 0.399 nan 8.210 nan 0.000 0.418 140 A N -1.050 121.799 122.820 0.049 0.000 1.924 140 A HA -0.051 4.269 4.320 -0.000 0.000 0.211 140 A C 0.836 178.333 177.584 -0.145 0.000 1.198 140 A CA 0.793 52.811 52.037 -0.031 0.000 0.657 140 A CB -0.082 18.917 19.000 -0.002 0.000 0.852 140 A HN 0.430 nan 8.150 nan 0.000 0.454 141 D N -0.304 120.035 120.400 -0.103 0.000 2.446 141 D HA 0.430 5.070 4.640 -0.000 0.000 0.251 141 D C -1.310 174.996 176.300 0.010 0.000 1.137 141 D CA -0.246 53.693 54.000 -0.103 0.000 0.890 141 D CB 0.925 41.676 40.800 -0.081 0.000 1.071 141 D HN 0.065 nan 8.370 nan 0.000 0.528 142 D N 2.608 122.916 120.400 -0.155 0.000 2.740 142 D HA 0.089 4.729 4.640 -0.000 0.000 0.301 142 D C 0.949 177.142 176.300 -0.177 0.000 1.408 142 D CA -0.184 53.645 54.000 -0.285 0.000 0.808 142 D CB 0.514 40.871 40.800 -0.737 0.000 1.128 142 D HN 0.120 nan 8.370 nan 0.000 0.465 143 K N -0.244 120.102 120.400 -0.090 0.000 2.103 143 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 143 K C 1.992 178.577 176.600 -0.025 0.000 1.048 143 K CA 1.180 57.431 56.287 -0.060 0.000 0.930 143 K CB -0.570 31.911 32.500 -0.032 0.000 0.716 143 K HN 0.277 nan 8.250 nan 0.000 0.444 144 G N 1.188 109.985 108.800 -0.006 0.000 2.469 144 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 144 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 144 G C 1.689 176.613 174.900 0.040 0.000 1.136 144 G CA 1.199 46.316 45.100 0.029 0.000 0.759 144 G HN 0.442 nan 8.290 nan 0.000 0.562 145 G N 0.408 109.222 108.800 0.022 0.000 2.421 145 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.217 145 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.217 145 G C 1.628 176.529 174.900 0.002 0.000 1.143 145 G CA 0.904 46.049 45.100 0.074 0.000 0.784 145 G HN 0.568 nan 8.290 nan 0.000 0.541 146 N N 0.924 119.630 118.700 0.009 0.000 2.058 146 N HA -0.066 4.674 4.740 -0.000 0.000 0.191 146 N C 2.615 178.124 175.510 -0.001 0.000 1.037 146 N CA 0.886 53.952 53.050 0.027 0.000 0.848 146 N CB -0.168 38.248 38.487 -0.119 0.000 1.021 146 N HN 0.327 nan 8.380 nan 0.000 0.422 147 A N 1.105 123.940 122.820 0.025 0.000 1.883 147 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 147 A C 2.456 180.112 177.584 0.120 0.000 1.186 147 A CA 1.281 53.384 52.037 0.111 0.000 0.624 147 A CB -0.918 18.171 19.000 0.149 0.000 0.822 147 A HN 0.112 nan 8.150 nan 0.000 0.444 148 V N 0.243 120.190 119.914 0.055 0.000 2.332 148 V HA -0.285 3.834 4.120 -0.000 0.000 0.248 148 V C 2.424 178.450 176.094 -0.112 0.000 1.055 148 V CA 2.072 64.395 62.300 0.038 0.000 1.038 148 V CB -0.654 31.238 31.823 0.114 0.000 0.651 148 V HN 0.573 nan 8.190 nan 0.000 0.450 149 I N -0.703 119.676 120.570 -0.319 0.000 2.179 149 I HA -0.248 3.921 4.170 -0.000 0.000 0.242 149 I C 2.338 178.325 176.117 -0.217 0.000 1.088 149 I CA 1.550 62.585 61.300 -0.442 0.000 1.357 149 I CB -0.314 37.367 38.000 -0.531 0.000 1.051 149 I HN 0.260 nan 8.210 nan 0.000 0.409 150 L N -0.177 120.953 121.223 -0.155 0.000 1.994 150 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 150 L C 2.747 179.472 176.870 -0.242 0.000 1.071 150 L CA 1.452 56.161 54.840 -0.219 0.000 0.745 150 L CB -1.017 40.863 42.059 -0.298 0.000 0.892 150 L HN 0.371 nan 8.230 nan 0.000 0.431 151 H N -0.974 118.072 119.070 -0.039 0.000 2.428 151 H HA -0.081 4.475 4.556 -0.000 0.000 0.296 151 H C 2.324 177.640 175.328 -0.020 0.000 1.062 151 H CA 1.682 57.719 56.048 -0.019 0.000 1.350 151 H CB -0.146 29.612 29.762 -0.006 0.000 1.403 151 H HN 0.317 nan 8.280 nan 0.000 0.533 152 T N 1.328 115.915 114.554 0.054 0.000 2.777 152 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 152 T C 2.405 177.104 174.700 -0.001 0.000 1.040 152 T CA 0.539 62.649 62.100 0.018 0.000 1.141 152 T CB -0.200 68.668 68.868 0.001 0.000 0.868 152 T HN 0.185 nan 8.240 nan 0.000 0.444 153 L N 0.948 122.161 121.223 -0.017 0.000 2.141 153 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 153 L C 2.850 179.750 176.870 0.050 0.000 1.094 153 L CA 0.993 55.847 54.840 0.025 0.000 0.763 153 L CB -0.495 41.593 42.059 0.047 0.000 0.908 153 L HN 0.149 nan 8.230 nan 0.000 0.437 154 K N 0.627 121.042 120.400 0.026 0.000 2.026 154 K HA -0.103 4.216 4.320 -0.000 0.000 0.208 154 K C 1.977 178.618 176.600 0.068 0.000 1.048 154 K CA 1.042 57.355 56.287 0.044 0.000 0.929 154 K CB -0.523 32.000 32.500 0.038 0.000 0.713 154 K HN 0.343 nan 8.250 nan 0.000 0.439 155 L N 0.416 121.676 121.223 0.063 0.000 1.994 155 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 155 L C 2.682 179.589 176.870 0.062 0.000 1.071 155 L CA 1.776 56.650 54.840 0.056 0.000 0.745 155 L CB -0.569 41.493 42.059 0.006 0.000 0.892 155 L HN 0.241 nan 8.230 nan 0.000 0.431 156 L N -0.101 121.139 121.223 0.028 0.000 2.187 156 L HA -0.261 4.078 4.340 -0.000 0.000 0.213 156 L C 2.711 179.659 176.870 0.130 0.000 1.100 156 L CA 1.308 56.181 54.840 0.054 0.000 0.765 156 L CB -0.551 41.532 42.059 0.041 0.000 0.904 156 L HN 0.352 nan 8.230 nan 0.000 0.437 157 K N 0.569 121.036 120.400 0.111 0.000 1.991 157 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 157 K C 2.085 178.750 176.600 0.108 0.000 1.045 157 K CA 1.707 58.057 56.287 0.105 0.000 0.937 157 K CB 0.055 32.606 32.500 0.084 0.000 0.720 157 K HN 0.294 nan 8.250 nan 0.000 0.438 158 E N -0.830 119.437 120.200 0.112 0.000 2.478 158 E HA -0.174 4.175 4.350 -0.000 0.000 0.198 158 E C 1.374 178.060 176.600 0.142 0.000 1.046 158 E CA 0.785 57.248 56.400 0.105 0.000 0.870 158 E CB -0.996 28.759 29.700 0.091 0.000 0.818 158 E HN 0.634 nan 8.360 nan 0.000 0.527 159 Y N 1.035 121.351 120.300 0.026 0.000 2.457 159 Y HA 0.394 4.944 4.550 -0.000 0.000 0.263 159 Y C 1.819 177.730 175.900 0.018 0.000 1.164 159 Y CA 0.062 58.175 58.100 0.022 0.000 1.274 159 Y CB 0.183 38.657 38.460 0.023 0.000 1.097 159 Y HN 0.353 nan 8.280 nan 0.000 0.523 160 G N 1.087 109.971 108.800 0.139 0.000 2.258 160 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.274 160 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.274 160 G C -0.140 174.818 174.900 0.098 0.000 1.021 160 G CA 0.466 45.612 45.100 0.076 0.000 0.798 160 G HN 0.198 nan 8.290 nan 0.000 0.507 161 V N 0.017 120.036 119.914 0.174 0.000 2.470 161 V HA 0.413 4.533 4.120 -0.000 0.000 0.276 161 V C 1.306 177.460 176.094 0.100 0.000 1.040 161 V CA 0.583 62.981 62.300 0.164 0.000 1.008 161 V CB 1.041 32.987 31.823 0.204 0.000 0.990 161 V HN 0.333 nan 8.190 nan 0.000 0.477 162 R N 1.215 121.677 120.500 -0.063 0.000 2.538 162 R HA 0.174 4.514 4.340 -0.000 0.000 0.372 162 R C -0.081 175.878 176.300 -0.569 0.000 0.950 162 R CA -0.539 55.338 56.100 -0.372 0.000 1.168 162 R CB 0.214 30.366 30.300 -0.246 0.000 1.542 162 R HN 0.842 nan 8.270 nan 0.000 0.536 163 D N 2.170 122.414 120.400 -0.260 0.000 2.483 163 D HA 0.237 4.876 4.640 -0.000 0.000 0.220 163 D C -0.693 175.585 176.300 -0.038 0.000 1.173 163 D CA 0.369 54.274 54.000 -0.159 0.000 0.964 163 D CB 0.200 40.981 40.800 -0.032 0.000 1.046 163 D HN 0.420 nan 8.370 nan 0.000 0.517 164 Y N -2.392 117.914 120.300 0.010 0.000 2.687 164 Y HA 0.424 4.974 4.550 -0.000 0.000 0.338 164 Y C 0.537 176.443 175.900 0.011 0.000 1.189 164 Y CA -1.388 56.724 58.100 0.020 0.000 1.097 164 Y CB 0.407 38.880 38.460 0.021 0.000 1.342 164 Y HN 0.002 nan 8.280 nan 0.000 0.461 165 G N 0.603 109.570 108.800 0.278 0.000 2.670 165 G HA2 0.382 4.341 3.960 -0.000 0.000 0.215 165 G HA3 0.382 4.341 3.960 -0.000 0.000 0.215 165 G C -0.529 174.520 174.900 0.247 0.000 1.359 165 G CA 0.674 45.879 45.100 0.175 0.000 0.897 165 G HN 0.675 nan 8.290 nan 0.000 0.552 166 T N 0.418 115.083 114.554 0.185 0.000 2.861 166 T HA 0.603 4.953 4.350 -0.000 0.000 0.287 166 T C -0.789 173.945 174.700 0.057 0.000 1.003 166 T CA -0.197 61.980 62.100 0.129 0.000 0.977 166 T CB 2.117 71.028 68.868 0.071 0.000 0.996 166 T HN 0.132 nan 8.240 nan 0.000 0.448 167 I N 2.743 123.306 120.570 -0.012 0.000 2.389 167 I HA 0.338 4.507 4.170 -0.000 0.000 0.288 167 I C -0.075 176.100 176.117 0.097 0.000 0.999 167 I CA -0.574 60.698 61.300 -0.047 0.000 1.129 167 I CB 1.727 39.593 38.000 -0.223 0.000 1.288 167 I HN 0.526 nan 8.210 nan 0.000 0.444 168 T N 5.786 120.375 114.554 0.059 0.000 2.779 168 T HA 0.439 4.788 4.350 -0.000 0.000 0.280 168 T C -0.199 174.468 174.700 -0.056 0.000 0.987 168 T CA -0.439 61.688 62.100 0.046 0.000 0.966 168 T CB 1.820 70.696 68.868 0.014 0.000 0.933 168 T HN 0.133 nan 8.240 nan 0.000 0.442 169 V N 4.874 124.695 119.914 -0.156 0.000 2.398 169 V HA 0.525 4.644 4.120 -0.000 0.000 0.286 169 V C -0.258 175.575 176.094 -0.435 0.000 1.026 169 V CA -0.808 61.243 62.300 -0.415 0.000 0.868 169 V CB 1.565 32.985 31.823 -0.672 0.000 0.982 169 V HN 0.731 nan 8.190 nan 0.000 0.443 170 L N 5.622 126.557 121.223 -0.481 0.000 2.343 170 L HA 0.634 4.974 4.340 -0.000 0.000 0.278 170 L C -1.615 175.024 176.870 -0.387 0.000 0.996 170 L CA -0.302 54.345 54.840 -0.322 0.000 0.831 170 L CB 1.159 43.130 42.059 -0.146 0.000 1.232 170 L HN 0.493 nan 8.230 nan 0.000 0.413 171 F N 4.521 124.447 119.950 -0.040 0.000 2.375 171 F HA 0.408 4.935 4.527 -0.000 0.000 0.361 171 F C 0.350 176.154 175.800 0.006 0.000 1.117 171 F CA -0.964 57.022 58.000 -0.023 0.000 1.037 171 F CB 1.082 40.054 39.000 -0.046 0.000 1.192 171 F HN 0.513 nan 8.300 nan 0.000 0.452 172 N N -0.252 118.572 118.700 0.206 0.000 2.482 172 N HA 0.261 5.000 4.740 -0.000 0.000 0.279 172 N C 0.568 176.162 175.510 0.140 0.000 1.182 172 N CA -0.476 52.655 53.050 0.134 0.000 0.969 172 N CB 1.023 39.558 38.487 0.079 0.000 1.201 172 N HN 0.486 nan 8.380 nan 0.000 0.523 173 T N -4.547 110.061 114.554 0.091 0.000 3.044 173 T HA 0.045 4.395 4.350 -0.000 0.000 0.250 173 T C 0.004 174.742 174.700 0.062 0.000 1.081 173 T CA 0.333 62.481 62.100 0.079 0.000 1.040 173 T CB -0.356 68.547 68.868 0.058 0.000 0.962 173 T HN 0.672 nan 8.240 nan 0.000 0.506 174 D N -0.028 120.394 120.400 0.037 0.000 2.760 174 D HA 0.122 4.761 4.640 -0.000 0.000 0.314 174 D C 1.146 177.413 176.300 -0.054 0.000 1.464 174 D CA -0.418 53.588 54.000 0.010 0.000 0.797 174 D CB -0.103 40.719 40.800 0.037 0.000 1.149 174 D HN 0.143 nan 8.370 nan 0.000 0.455 175 E N 1.360 121.480 120.200 -0.133 0.000 2.118 175 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 175 E C 0.969 177.429 176.600 -0.232 0.000 0.992 175 E CA 1.011 57.261 56.400 -0.251 0.000 0.804 175 E CB 0.277 29.644 29.700 -0.555 0.000 0.741 175 E HN 0.316 nan 8.360 nan 0.000 0.458 176 E N -0.127 119.941 120.200 -0.221 0.000 2.409 176 E HA -0.074 4.276 4.350 -0.000 0.000 0.198 176 E C 0.816 177.408 176.600 -0.015 0.000 1.024 176 E CA 0.487 56.831 56.400 -0.094 0.000 0.861 176 E CB 0.093 29.753 29.700 -0.066 0.000 0.788 176 E HN -0.050 nan 8.360 nan 0.000 0.521 177 K N -0.522 119.879 120.400 0.002 0.000 2.896 177 K HA 0.334 4.653 4.320 -0.000 0.000 0.210 177 K C 0.691 177.354 176.600 0.104 0.000 1.116 177 K CA 0.345 56.683 56.287 0.084 0.000 1.050 177 K CB 0.358 32.926 32.500 0.114 0.000 0.812 177 K HN 0.361 nan 8.250 nan 0.000 0.462 178 G N 0.323 109.093 108.800 -0.049 0.000 2.184 178 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.264 178 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.264 178 G C 0.402 175.003 174.900 -0.498 0.000 0.975 178 G CA 0.347 45.261 45.100 -0.311 0.000 0.642 178 G HN 0.790 nan 8.290 nan 0.000 0.536 179 S N -1.688 113.855 115.700 -0.261 0.000 3.641 179 S HA -0.261 4.209 4.470 -0.000 0.000 0.346 179 S C 1.233 175.648 174.600 -0.308 0.000 1.074 179 S CA 1.255 59.320 58.200 -0.224 0.000 1.026 179 S CB -1.751 61.339 63.200 -0.184 0.000 0.908 179 S HN 0.799 nan 8.310 nan 0.000 0.479 180 F N 1.053 120.968 119.950 -0.058 0.000 2.171 180 F HA 0.033 4.559 4.527 -0.000 0.000 0.300 180 F C 2.549 178.304 175.800 -0.077 0.000 1.090 180 F CA 1.413 59.370 58.000 -0.071 0.000 1.293 180 F CB -0.660 38.324 39.000 -0.026 0.000 1.013 180 F HN 0.476 nan 8.300 nan 0.000 0.486 181 G N -1.442 107.424 108.800 0.111 0.000 2.650 181 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.214 181 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.214 181 G C 1.411 176.310 174.900 -0.002 0.000 1.136 181 G CA 0.892 46.023 45.100 0.052 0.000 0.789 181 G HN 0.445 nan 8.290 nan 0.000 0.536 182 S N -0.275 115.396 115.700 -0.048 0.000 2.554 182 S HA 0.100 4.569 4.470 -0.000 0.000 0.227 182 S C 1.992 176.512 174.600 -0.133 0.000 1.050 182 S CA 0.252 58.413 58.200 -0.065 0.000 0.927 182 S CB -0.033 63.145 63.200 -0.037 0.000 0.859 182 S HN 0.320 nan 8.310 nan 0.000 0.494 183 R N 2.262 122.605 120.500 -0.263 0.000 2.139 183 R HA -0.186 4.153 4.340 -0.000 0.000 0.243 183 R C 0.644 176.783 176.300 -0.270 0.000 1.145 183 R CA 2.122 57.952 56.100 -0.451 0.000 0.976 183 R CB -0.882 28.802 30.300 -1.028 0.000 0.866 183 R HN 0.342 nan 8.270 nan 0.000 0.449 184 D N 0.993 121.296 120.400 -0.162 0.000 2.123 184 D HA -0.131 4.509 4.640 -0.000 0.000 0.200 184 D C 2.002 178.270 176.300 -0.053 0.000 0.976 184 D CA 0.893 54.842 54.000 -0.085 0.000 0.831 184 D CB -0.215 40.556 40.800 -0.047 0.000 0.974 184 D HN 0.210 nan 8.370 nan 0.000 0.469 185 L N 1.152 122.345 121.223 -0.050 0.000 2.017 185 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 185 L C 2.189 179.042 176.870 -0.028 0.000 1.073 185 L CA 1.277 56.099 54.840 -0.029 0.000 0.745 185 L CB -0.548 41.498 42.059 -0.023 0.000 0.894 185 L HN -0.050 nan 8.230 nan 0.000 0.432 186 I N -0.693 119.852 120.570 -0.041 0.000 2.194 186 I HA -0.369 3.800 4.170 -0.000 0.000 0.246 186 I C 2.500 178.614 176.117 -0.004 0.000 1.093 186 I CA 1.628 62.915 61.300 -0.023 0.000 1.355 186 I CB -0.326 37.661 38.000 -0.022 0.000 1.046 186 I HN 0.446 nan 8.210 nan 0.000 0.413 187 Q N -0.282 119.513 119.800 -0.008 0.000 2.172 187 Q HA -0.188 4.152 4.340 -0.000 0.000 0.200 187 Q C 2.252 178.257 176.000 0.008 0.000 0.964 187 Q CA 1.483 57.295 55.803 0.015 0.000 0.855 187 Q CB -0.113 28.637 28.738 0.020 0.000 0.918 187 Q HN 0.412 nan 8.270 nan 0.000 0.444 188 E N 1.037 121.236 120.200 -0.002 0.000 2.028 188 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 188 E C 1.776 178.376 176.600 0.001 0.000 0.988 188 E CA 1.173 57.573 56.400 -0.000 0.000 0.799 188 E CB -0.043 29.655 29.700 -0.003 0.000 0.755 188 E HN 0.373 nan 8.360 nan 0.000 0.447 189 E N -0.050 120.149 120.200 -0.002 0.000 2.106 189 E HA -0.032 4.318 4.350 -0.000 0.000 0.192 189 E C 2.180 178.780 176.600 -0.000 0.000 0.984 189 E CA 1.118 57.516 56.400 -0.002 0.000 0.806 189 E CB -0.639 29.056 29.700 -0.009 0.000 0.750 189 E HN 0.482 nan 8.360 nan 0.000 0.458 190 A N 1.358 124.180 122.820 0.003 0.000 1.972 190 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 190 A C 2.332 179.915 177.584 -0.000 0.000 1.169 190 A CA 1.591 53.632 52.037 0.005 0.000 0.635 190 A CB -0.322 18.688 19.000 0.016 0.000 0.810 190 A HN 0.106 nan 8.150 nan 0.000 0.446 191 K N -0.576 119.825 120.400 0.002 0.000 2.211 191 K HA 0.094 4.413 4.320 -0.000 0.000 0.203 191 K C 1.772 178.367 176.600 -0.010 0.000 1.050 191 K CA 1.225 57.511 56.287 -0.003 0.000 0.945 191 K CB -0.684 31.818 32.500 0.002 0.000 0.732 191 K HN 0.681 nan 8.250 nan 0.000 0.451 192 L N -0.304 120.916 121.223 -0.006 0.000 2.418 192 L HA 0.241 4.581 4.340 -0.000 0.000 0.218 192 L C 1.229 178.092 176.870 -0.011 0.000 1.125 192 L CA 0.107 54.944 54.840 -0.006 0.000 0.835 192 L CB -0.286 41.775 42.059 0.002 0.000 0.953 192 L HN 0.159 nan 8.230 nan 0.000 0.454 193 A N -0.510 122.300 122.820 -0.016 0.000 2.256 193 A HA 0.263 4.583 4.320 -0.000 0.000 0.318 193 A C 0.299 177.833 177.584 -0.082 0.000 1.103 193 A CA -0.468 51.555 52.037 -0.022 0.000 0.860 193 A CB 0.613 19.613 19.000 0.002 0.000 1.182 193 A HN 0.056 nan 8.150 nan 0.000 0.501 194 D N -1.497 118.819 120.400 -0.139 0.000 2.380 194 D HA 0.156 4.796 4.640 -0.000 0.000 0.212 194 D C -0.842 175.044 176.300 -0.690 0.000 1.021 194 D CA 1.466 55.223 54.000 -0.405 0.000 0.884 194 D CB 0.256 40.785 40.800 -0.453 0.000 1.001 194 D HN 0.506 nan 8.370 nan 0.000 0.506 195 Y N -0.399 119.914 120.300 0.021 0.000 2.534 195 Y HA 0.433 4.983 4.550 -0.000 0.000 0.345 195 Y C -0.395 175.511 175.900 0.010 0.000 1.031 195 Y CA -1.049 57.063 58.100 0.019 0.000 1.022 195 Y CB 2.145 40.617 38.460 0.021 0.000 1.292 195 Y HN -0.429 nan 8.280 nan 0.000 0.459 196 V N 4.143 124.151 119.914 0.156 0.000 2.531 196 V HA 0.505 4.625 4.120 -0.000 0.000 0.301 196 V C -1.105 175.010 176.094 0.035 0.000 1.034 196 V CA -0.704 61.640 62.300 0.073 0.000 0.865 196 V CB 1.651 33.491 31.823 0.029 0.000 0.995 196 V HN 0.468 nan 8.190 nan 0.000 0.424 197 L N 3.837 125.076 121.223 0.027 0.000 2.325 197 L HA 0.649 4.989 4.340 -0.000 0.000 0.281 197 L C 0.119 176.938 176.870 -0.085 0.000 1.004 197 L CA 0.280 55.071 54.840 -0.083 0.000 0.823 197 L CB 1.911 43.945 42.059 -0.041 0.000 1.236 197 L HN 0.656 nan 8.230 nan 0.000 0.415 198 S N 2.132 117.676 115.700 -0.259 0.000 2.501 198 S HA 0.669 5.138 4.470 -0.000 0.000 0.301 198 S C -0.453 173.940 174.600 -0.345 0.000 1.096 198 S CA -0.376 57.749 58.200 -0.125 0.000 1.063 198 S CB 0.515 63.644 63.200 -0.118 0.000 1.042 198 S HN 0.337 nan 8.310 nan 0.000 0.494 199 F N 2.278 122.195 119.950 -0.056 0.000 2.942 199 F HA 0.400 4.927 4.527 -0.000 0.000 0.324 199 F C 0.972 176.731 175.800 -0.068 0.000 1.265 199 F CA -0.643 57.325 58.000 -0.053 0.000 1.255 199 F CB 0.237 39.215 39.000 -0.036 0.000 1.048 199 F HN 0.429 nan 8.300 nan 0.000 0.512 200 E N 2.913 123.116 120.200 0.005 0.000 2.392 200 E HA 0.158 4.508 4.350 -0.000 0.000 0.259 200 E C -2.096 174.453 176.600 -0.086 0.000 1.108 200 E CA -1.432 54.946 56.400 -0.037 0.000 0.916 200 E CB 0.586 30.262 29.700 -0.039 0.000 0.989 200 E HN 0.062 nan 8.360 nan 0.000 0.432 201 P HA 0.060 nan 4.420 nan 0.000 0.286 201 P C -0.100 177.134 177.300 -0.110 0.000 1.293 201 P CA -0.168 62.823 63.100 -0.181 0.000 0.770 201 P CB 0.794 32.252 31.700 -0.403 0.000 1.206 202 T N -1.599 112.945 114.554 -0.016 0.000 2.812 202 T HA 0.406 4.756 4.350 -0.000 0.000 0.294 202 T C -0.792 174.006 174.700 0.162 0.000 1.159 202 T CA -0.570 61.567 62.100 0.060 0.000 1.008 202 T CB 0.450 69.325 68.868 0.011 0.000 1.289 202 T HN 0.414 nan 8.240 nan 0.000 0.514 203 S N 1.674 117.471 115.700 0.161 0.000 2.474 203 S HA 0.656 5.126 4.470 -0.000 0.000 0.276 203 S C 0.443 175.133 174.600 0.151 0.000 1.227 203 S CA -0.734 57.572 58.200 0.178 0.000 1.050 203 S CB 0.697 63.976 63.200 0.131 0.000 0.939 203 S HN 1.004 nan 8.310 nan 0.000 0.490 204 A N 2.890 125.814 122.820 0.173 0.000 2.540 204 A HA 0.514 4.834 4.320 -0.000 0.000 0.239 204 A C 1.606 179.268 177.584 0.130 0.000 1.061 204 A CA 0.073 52.207 52.037 0.161 0.000 0.758 204 A CB -1.171 17.955 19.000 0.210 0.000 0.991 204 A HN 2.370 nan 8.150 nan 0.000 0.502 205 G N 0.960 109.827 108.800 0.112 0.000 2.189 205 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.267 205 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.267 205 G C 0.087 175.033 174.900 0.077 0.000 0.975 205 G CA 1.115 46.265 45.100 0.084 0.000 0.644 205 G HN 1.400 nan 8.290 nan 0.000 0.537 206 D N 0.200 120.652 120.400 0.086 0.000 3.453 206 D HA 0.187 4.827 4.640 -0.000 0.000 0.312 206 D C 0.165 176.507 176.300 0.071 0.000 1.349 206 D CA -0.331 53.712 54.000 0.071 0.000 0.739 206 D CB -0.115 40.724 40.800 0.065 0.000 1.312 206 D HN 0.504 nan 8.370 nan 0.000 0.628 207 E N 0.728 120.975 120.200 0.079 0.000 2.376 207 E HA 0.342 4.691 4.350 -0.000 0.000 0.266 207 E C -0.238 176.377 176.600 0.025 0.000 1.009 207 E CA 0.165 56.599 56.400 0.057 0.000 0.902 207 E CB 1.175 30.922 29.700 0.079 0.000 0.972 207 E HN -0.046 nan 8.360 nan 0.000 0.439 208 K N 2.173 122.573 120.400 -0.001 0.000 2.495 208 K HA 0.577 4.897 4.320 -0.000 0.000 0.268 208 K C -0.836 175.740 176.600 -0.040 0.000 1.008 208 K CA -0.857 55.422 56.287 -0.014 0.000 0.882 208 K CB 1.645 34.146 32.500 0.003 0.000 1.443 208 K HN 0.366 nan 8.250 nan 0.000 0.447 209 L N 0.547 121.748 121.223 -0.037 0.000 2.381 209 L HA 0.664 5.004 4.340 -0.000 0.000 0.268 209 L C -0.202 176.661 176.870 -0.011 0.000 0.997 209 L CA -0.812 54.004 54.840 -0.040 0.000 0.818 209 L CB 2.313 44.340 42.059 -0.053 0.000 1.310 209 L HN 0.670 nan 8.230 nan 0.000 0.416 210 S N 1.541 117.248 115.700 0.013 0.000 2.503 210 S HA 0.532 5.002 4.470 -0.000 0.000 0.301 210 S C 0.571 175.213 174.600 0.071 0.000 1.087 210 S CA -0.627 57.593 58.200 0.033 0.000 1.042 210 S CB 1.318 64.542 63.200 0.040 0.000 1.043 210 S HN 0.603 nan 8.310 nan 0.000 0.489 211 L N 3.530 124.760 121.223 0.011 0.000 2.558 211 L HA 0.379 4.719 4.340 -0.000 0.000 0.225 211 L C 1.135 177.900 176.870 -0.175 0.000 1.128 211 L CA 0.190 55.000 54.840 -0.050 0.000 0.868 211 L CB -0.049 41.966 42.059 -0.074 0.000 1.006 211 L HN 0.770 nan 8.230 nan 0.000 0.454 212 G N -0.727 108.026 108.800 -0.078 0.000 2.616 212 G HA2 0.467 4.426 3.960 -0.000 0.000 0.294 212 G HA3 0.467 4.426 3.960 -0.000 0.000 0.294 212 G C -1.189 173.721 174.900 0.017 0.000 1.489 212 G CA -0.287 44.731 45.100 -0.136 0.000 0.836 212 G HN -0.137 nan 8.290 nan 0.000 0.527 213 T N -1.647 112.939 114.554 0.052 0.000 2.893 213 T HA 0.736 5.085 4.350 -0.000 0.000 0.293 213 T C 0.069 174.704 174.700 -0.108 0.000 1.027 213 T CA -0.651 61.447 62.100 -0.004 0.000 0.988 213 T CB 1.768 70.651 68.868 0.025 0.000 1.043 213 T HN 0.585 nan 8.240 nan 0.000 0.461 214 S N 1.362 116.963 115.700 -0.164 0.000 2.564 214 S HA 0.568 5.038 4.470 -0.000 0.000 0.278 214 S C 0.980 175.315 174.600 -0.442 0.000 1.333 214 S CA -0.518 57.514 58.200 -0.281 0.000 1.048 214 S CB 0.592 63.655 63.200 -0.230 0.000 0.900 214 S HN 1.058 nan 8.310 nan 0.000 0.505 215 G N 0.927 109.226 108.800 -0.835 0.000 2.504 215 G HA2 0.642 4.602 3.960 -0.000 0.000 0.288 215 G HA3 0.642 4.602 3.960 -0.000 0.000 0.288 215 G C -0.800 173.497 174.900 -1.005 0.000 1.182 215 G CA -0.503 43.914 45.100 -1.139 0.000 0.894 215 G HN 0.690 nan 8.290 nan 0.000 0.521 216 I N -0.286 119.924 120.570 -0.601 0.000 2.802 216 I HA 0.731 4.900 4.170 -0.000 0.000 0.298 216 I C -0.536 175.377 176.117 -0.340 0.000 1.176 216 I CA -0.860 60.204 61.300 -0.394 0.000 1.025 216 I CB 2.183 39.969 38.000 -0.356 0.000 1.243 216 I HN 0.785 nan 8.210 nan 0.000 0.424 217 A N 4.897 127.474 122.820 -0.405 0.000 2.606 217 A HA 0.785 5.104 4.320 -0.000 0.000 0.293 217 A C -2.263 175.004 177.584 -0.529 0.000 1.082 217 A CA -0.358 51.472 52.037 -0.345 0.000 0.685 217 A CB 1.342 20.308 19.000 -0.057 0.000 1.284 217 A HN 0.596 nan 8.150 nan 0.000 0.408 218 Y N -0.092 120.266 120.300 0.097 0.000 2.376 218 Y HA 0.591 5.140 4.550 -0.001 0.000 0.340 218 Y C -0.055 175.893 175.900 0.081 0.000 0.965 218 Y CA -0.903 57.231 58.100 0.056 0.000 1.078 218 Y CB 2.213 40.702 38.460 0.047 0.000 1.193 218 Y HN 0.411 nan 8.280 nan 0.000 0.452 219 V N 3.561 123.573 119.914 0.164 0.000 2.555 219 V HA 0.468 4.588 4.120 -0.000 0.000 0.302 219 V C -0.769 175.434 176.094 0.182 0.000 1.038 219 V CA -0.800 61.591 62.300 0.152 0.000 0.887 219 V CB 1.813 33.691 31.823 0.091 0.000 0.991 219 V HN 0.794 nan 8.190 nan 0.000 0.434 220 Q N 3.120 123.037 119.800 0.195 0.000 2.304 220 Q HA 0.693 5.033 4.340 -0.000 0.000 0.270 220 Q C -2.036 174.079 176.000 0.191 0.000 1.035 220 Q CA -0.453 55.465 55.803 0.191 0.000 0.781 220 Q CB 2.397 31.214 28.738 0.132 0.000 1.261 220 Q HN 0.564 nan 8.270 nan 0.000 0.444 221 V N 4.203 124.241 119.914 0.206 0.000 2.409 221 V HA 0.425 4.545 4.120 -0.000 0.000 0.291 221 V C -0.619 175.523 176.094 0.080 0.000 1.020 221 V CA -0.915 61.476 62.300 0.152 0.000 0.848 221 V CB 1.731 33.657 31.823 0.170 0.000 0.990 221 V HN 0.735 nan 8.190 nan 0.000 0.430 222 N N 5.147 123.883 118.700 0.060 0.000 2.437 222 N HA 0.569 5.308 4.740 -0.000 0.000 0.259 222 N C -0.832 174.689 175.510 0.019 0.000 0.983 222 N CA -0.203 52.867 53.050 0.034 0.000 0.937 222 N CB 2.102 40.609 38.487 0.034 0.000 1.122 222 N HN 0.554 nan 8.380 nan 0.000 0.499 223 I N 1.463 122.036 120.570 0.004 0.000 2.378 223 I HA 0.237 4.407 4.170 -0.000 0.000 0.291 223 I C -0.014 176.100 176.117 -0.005 0.000 0.992 223 I CA -0.428 60.869 61.300 -0.005 0.000 1.154 223 I CB 1.617 39.603 38.000 -0.023 0.000 1.315 223 I HN 0.158 nan 8.210 nan 0.000 0.448 224 T N 4.876 119.429 114.554 -0.002 0.000 2.770 224 T HA 0.545 4.894 4.350 -0.000 0.000 0.283 224 T C 0.404 175.102 174.700 -0.003 0.000 0.988 224 T CA -0.541 61.558 62.100 -0.001 0.000 0.957 224 T CB 1.680 70.550 68.868 0.003 0.000 0.930 224 T HN 0.824 nan 8.240 nan 0.000 0.443 225 G N 2.209 111.007 108.800 -0.005 0.000 3.099 225 G HA2 0.709 4.668 3.960 -0.000 0.000 0.151 225 G HA3 0.709 4.668 3.960 -0.000 0.000 0.151 225 G C -1.073 173.826 174.900 -0.000 0.000 1.265 225 G CA -0.740 44.358 45.100 -0.004 0.000 0.981 225 G HN 0.520 nan 8.290 nan 0.000 0.601 226 K N -0.066 120.335 120.400 0.001 0.000 2.601 226 K HA 0.581 4.901 4.320 -0.000 0.000 0.249 226 K C -0.303 176.302 176.600 0.010 0.000 0.966 226 K CA -0.482 55.809 56.287 0.007 0.000 0.827 226 K CB 2.120 34.625 32.500 0.008 0.000 1.178 226 K HN 0.679 nan 8.250 nan 0.000 0.437 227 A N 1.723 124.551 122.820 0.014 0.000 2.466 227 A HA 0.427 4.747 4.320 -0.000 0.000 0.238 227 A C -0.136 177.474 177.584 0.043 0.000 1.074 227 A CA 0.317 52.364 52.037 0.018 0.000 0.774 227 A CB 0.604 19.615 19.000 0.019 0.000 1.015 227 A HN 0.512 nan 8.150 nan 0.000 0.498 228 S N 0.060 115.788 115.700 0.048 0.000 2.542 228 S HA 0.362 4.832 4.470 -0.000 0.000 0.276 228 S C -1.043 173.617 174.600 0.099 0.000 1.148 228 S CA -0.686 57.570 58.200 0.094 0.000 0.886 228 S CB 0.533 63.765 63.200 0.053 0.000 1.109 228 S HN 0.766 nan 8.310 nan 0.000 0.458 229 H N 2.555 121.623 119.070 -0.003 0.000 2.683 229 H HA 0.288 4.844 4.556 -0.001 0.000 0.339 229 H C 1.407 176.733 175.328 -0.003 0.000 1.081 229 H CA 0.306 56.353 56.048 -0.003 0.000 1.432 229 H CB 1.573 31.334 29.762 -0.003 0.000 1.462 229 H HN 0.788 nan 8.280 nan 0.000 0.557 230 A N 3.385 126.235 122.820 0.051 0.000 2.015 230 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 230 A C 2.354 179.968 177.584 0.051 0.000 1.163 230 A CA 1.418 53.475 52.037 0.032 0.000 0.646 230 A CB -0.485 18.516 19.000 0.002 0.000 0.806 230 A HN 0.835 nan 8.150 nan 0.000 0.448 231 G N -1.440 107.410 108.800 0.083 0.000 2.712 231 G HA2 0.340 4.299 3.960 -0.000 0.000 0.212 231 G HA3 0.340 4.299 3.960 -0.000 0.000 0.212 231 G C 1.014 175.948 174.900 0.056 0.000 1.142 231 G CA 1.091 46.232 45.100 0.067 0.000 0.789 231 G HN 0.724 nan 8.290 nan 0.000 0.535 232 A N 0.575 123.439 122.820 0.074 0.000 3.469 232 A HA 0.803 5.123 4.320 -0.000 0.000 0.198 232 A C 1.011 178.613 177.584 0.031 0.000 2.008 232 A CA 0.653 52.712 52.037 0.036 0.000 1.746 232 A CB -0.214 18.800 19.000 0.024 0.000 1.237 232 A HN 0.865 nan 8.150 nan 0.000 0.358 233 A N 0.118 122.957 122.820 0.031 0.000 2.938 233 A HA 0.583 4.903 4.320 -0.000 0.000 0.344 233 A C -1.718 175.882 177.584 0.028 0.000 1.142 233 A CA -1.136 50.914 52.037 0.022 0.000 0.841 233 A CB 0.215 19.222 19.000 0.013 0.000 1.083 233 A HN 0.332 nan 8.150 nan 0.000 0.479 234 P HA -0.229 nan 4.420 nan 0.000 0.216 234 P C 0.598 177.906 177.300 0.014 0.000 1.150 234 P CA 1.529 64.644 63.100 0.024 0.000 0.843 234 P CB 0.264 31.974 31.700 0.017 0.000 0.787 235 E N -0.000 120.206 120.200 0.010 0.000 2.401 235 E HA -0.082 4.267 4.350 -0.000 0.000 0.199 235 E C 1.973 178.577 176.600 0.006 0.000 1.023 235 E CA 0.649 57.052 56.400 0.006 0.000 0.859 235 E CB -1.078 28.625 29.700 0.004 0.000 0.780 235 E HN 0.336 nan 8.360 nan 0.000 0.523 236 L N 0.115 121.344 121.223 0.010 0.000 2.509 236 L HA 0.194 4.533 4.340 -0.000 0.000 0.222 236 L C 1.332 178.208 176.870 0.010 0.000 1.123 236 L CA 0.041 54.886 54.840 0.009 0.000 0.856 236 L CB -0.234 41.831 42.059 0.010 0.000 0.985 236 L HN 0.124 nan 8.230 nan 0.000 0.456 237 G N -0.193 108.614 108.800 0.012 0.000 2.528 237 G HA2 0.415 4.375 3.960 -0.000 0.000 0.289 237 G HA3 0.415 4.375 3.960 -0.000 0.000 0.289 237 G C -0.712 174.190 174.900 0.004 0.000 1.192 237 G CA -0.258 44.848 45.100 0.010 0.000 0.921 237 G HN -0.148 nan 8.290 nan 0.000 0.512 238 V N 1.997 121.911 119.914 0.001 0.000 2.275 238 V HA 0.154 4.274 4.120 -0.000 0.000 0.272 238 V C 0.124 176.214 176.094 -0.007 0.000 1.028 238 V CA -1.186 61.112 62.300 -0.003 0.000 0.810 238 V CB 0.842 32.664 31.823 -0.003 0.000 1.043 238 V HN 0.697 nan 8.190 nan 0.000 0.453 239 N N 3.729 122.423 118.700 -0.010 0.000 2.406 239 N HA 0.111 4.851 4.740 -0.000 0.000 0.274 239 N C 1.159 176.656 175.510 -0.021 0.000 1.249 239 N CA 0.561 53.602 53.050 -0.015 0.000 0.951 239 N CB 1.707 40.184 38.487 -0.016 0.000 1.241 239 N HN 0.737 nan 8.380 nan 0.000 0.485 240 A N 4.192 126.999 122.820 -0.021 0.000 1.972 240 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 240 A C 1.942 179.504 177.584 -0.037 0.000 1.169 240 A CA 0.809 52.830 52.037 -0.026 0.000 0.635 240 A CB -0.334 18.653 19.000 -0.022 0.000 0.810 240 A HN 0.653 nan 8.150 nan 0.000 0.446 241 L N -0.137 121.064 121.223 -0.036 0.000 2.083 241 L HA -0.078 4.261 4.340 -0.000 0.000 0.209 241 L C 2.287 179.128 176.870 -0.048 0.000 1.083 241 L CA 1.847 56.661 54.840 -0.043 0.000 0.752 241 L CB -0.681 41.357 42.059 -0.036 0.000 0.899 241 L HN 0.129 nan 8.230 nan 0.000 0.433 242 V N -0.205 119.685 119.914 -0.039 0.000 2.427 242 V HA -0.222 3.897 4.120 -0.000 0.000 0.248 242 V C 2.662 178.728 176.094 -0.045 0.000 1.051 242 V CA 1.709 63.987 62.300 -0.037 0.000 1.048 242 V CB -0.509 31.298 31.823 -0.027 0.000 0.666 242 V HN 0.527 nan 8.190 nan 0.000 0.456 243 E N 0.780 120.954 120.200 -0.045 0.000 2.072 243 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 243 E C 2.128 178.682 176.600 -0.077 0.000 0.985 243 E CA 1.574 57.945 56.400 -0.049 0.000 0.801 243 E CB -0.458 29.219 29.700 -0.038 0.000 0.750 243 E HN 0.496 nan 8.360 nan 0.000 0.452 244 A N -0.033 122.732 122.820 -0.092 0.000 1.877 244 A HA -0.176 4.143 4.320 -0.000 0.000 0.216 244 A C 2.441 179.918 177.584 -0.178 0.000 1.186 244 A CA 1.970 53.919 52.037 -0.146 0.000 0.620 244 A CB -0.847 18.074 19.000 -0.132 0.000 0.822 244 A HN 0.301 nan 8.150 nan 0.000 0.443 245 S N -0.349 115.276 115.700 -0.124 0.000 2.370 245 S HA -0.204 4.266 4.470 -0.000 0.000 0.226 245 S C 1.759 176.297 174.600 -0.104 0.000 1.033 245 S CA 1.723 59.857 58.200 -0.111 0.000 1.011 245 S CB -0.455 62.703 63.200 -0.070 0.000 0.852 245 S HN 0.766 nan 8.310 nan 0.000 0.457 246 D N 0.811 121.162 120.400 -0.081 0.000 2.183 246 D HA -0.008 4.632 4.640 -0.000 0.000 0.203 246 D C 1.876 178.134 176.300 -0.069 0.000 0.969 246 D CA 0.484 54.449 54.000 -0.059 0.000 0.842 246 D CB -0.156 40.620 40.800 -0.040 0.000 0.957 246 D HN 0.270 nan 8.370 nan 0.000 0.484 247 L N -0.382 120.775 121.223 -0.110 0.000 2.046 247 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 247 L C 2.195 178.969 176.870 -0.160 0.000 1.077 247 L CA 0.866 55.637 54.840 -0.115 0.000 0.747 247 L CB -0.164 41.803 42.059 -0.153 0.000 0.896 247 L HN -0.010 nan 8.230 nan 0.000 0.432 248 V N 0.300 120.007 119.914 -0.346 0.000 2.255 248 V HA -0.357 3.763 4.120 -0.000 0.000 0.247 248 V C 2.420 178.503 176.094 -0.019 0.000 1.051 248 V CA 2.285 64.308 62.300 -0.463 0.000 1.018 248 V CB -0.503 31.037 31.823 -0.470 0.000 0.641 248 V HN 0.422 nan 8.190 nan 0.000 0.445 249 L N 0.266 121.478 121.223 -0.018 0.000 2.131 249 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 249 L C 2.637 179.547 176.870 0.067 0.000 1.092 249 L CA 1.905 56.771 54.840 0.044 0.000 0.759 249 L CB -0.667 41.400 42.059 0.013 0.000 0.903 249 L HN 0.462 nan 8.230 nan 0.000 0.435 250 R N -0.184 120.345 120.500 0.050 0.000 2.299 250 R HA -0.021 4.318 4.340 -0.000 0.000 0.197 250 R C 1.452 177.800 176.300 0.079 0.000 0.971 250 R CA 1.296 57.425 56.100 0.049 0.000 1.030 250 R CB -0.431 29.883 30.300 0.023 0.000 0.932 250 R HN 0.352 nan 8.270 nan 0.000 0.477 251 T N -2.081 112.577 114.554 0.173 0.000 2.975 251 T HA 0.103 4.453 4.350 -0.000 0.000 0.257 251 T C 1.899 176.734 174.700 0.226 0.000 1.003 251 T CA 0.064 62.279 62.100 0.193 0.000 0.932 251 T CB 0.067 69.153 68.868 0.364 0.000 1.087 251 T HN 0.309 nan 8.240 nan 0.000 0.512 252 M N 2.817 122.639 119.600 0.369 0.000 2.195 252 M HA -0.083 4.397 4.480 -0.000 0.000 0.260 252 M C 1.531 177.931 176.300 0.167 0.000 1.066 252 M CA 2.124 57.642 55.300 0.362 0.000 1.089 252 M CB -1.161 31.644 32.600 0.342 0.000 1.377 252 M HN 0.236 nan 8.290 nan 0.000 0.411 253 N N 1.531 120.279 118.700 0.080 0.000 2.567 253 N HA 0.001 4.741 4.740 -0.000 0.000 0.195 253 N C 1.034 176.519 175.510 -0.041 0.000 1.242 253 N CA 0.610 53.676 53.050 0.026 0.000 0.884 253 N CB -1.048 37.450 38.487 0.018 0.000 1.007 253 N HN 0.617 nan 8.380 nan 0.000 0.450 254 I N -0.489 120.002 120.570 -0.133 0.000 2.761 254 I HA -0.091 4.078 4.170 -0.000 0.000 0.261 254 I C 0.322 176.364 176.117 -0.124 0.000 1.198 254 I CA 0.187 61.332 61.300 -0.259 0.000 1.482 254 I CB -0.351 37.240 38.000 -0.683 0.000 1.100 254 I HN 0.113 nan 8.210 nan 0.000 0.445 255 D N 1.609 122.009 120.400 0.001 0.000 2.450 255 D HA -0.047 4.592 4.640 -0.000 0.000 0.247 255 D C -0.408 175.912 176.300 0.033 0.000 1.162 255 D CA 0.512 54.559 54.000 0.078 0.000 0.879 255 D CB 0.437 41.307 40.800 0.117 0.000 1.163 255 D HN -0.039 nan 8.370 nan 0.000 0.472 256 D N 3.306 123.725 120.400 0.032 0.000 2.421 256 D HA 0.118 4.757 4.640 -0.000 0.000 0.254 256 D C 0.482 176.796 176.300 0.023 0.000 1.238 256 D CA -0.542 53.469 54.000 0.018 0.000 0.919 256 D CB 1.213 42.015 40.800 0.004 0.000 1.152 256 D HN 0.362 nan 8.370 nan 0.000 0.552 257 K N 1.963 122.375 120.400 0.020 0.000 2.147 257 K HA -0.109 4.210 4.320 -0.000 0.000 0.205 257 K C 1.718 178.325 176.600 0.011 0.000 1.049 257 K CA 1.424 57.721 56.287 0.017 0.000 0.936 257 K CB 0.222 32.731 32.500 0.014 0.000 0.722 257 K HN 0.410 nan 8.250 nan 0.000 0.446 258 A N 0.592 123.418 122.820 0.009 0.000 1.898 258 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 258 A C 1.938 179.525 177.584 0.006 0.000 1.181 258 A CA 1.569 53.608 52.037 0.005 0.000 0.620 258 A CB -0.210 18.791 19.000 0.002 0.000 0.819 258 A HN 0.124 nan 8.150 nan 0.000 0.442 259 K N -0.172 120.234 120.400 0.010 0.000 2.444 259 K HA 0.098 4.418 4.320 -0.000 0.000 0.193 259 K C 0.196 176.812 176.600 0.028 0.000 1.024 259 K CA 0.276 56.572 56.287 0.016 0.000 1.077 259 K CB -0.688 31.822 32.500 0.017 0.000 0.833 259 K HN 0.704 nan 8.250 nan 0.000 0.517 260 N N 0.249 118.964 118.700 0.024 0.000 2.740 260 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 260 N C -0.845 174.699 175.510 0.056 0.000 1.062 260 N CA 0.559 53.625 53.050 0.027 0.000 0.704 260 N CB -1.265 37.229 38.487 0.012 0.000 0.968 260 N HN 0.276 nan 8.380 nan 0.000 0.547 261 L N 0.697 121.960 121.223 0.068 0.000 2.301 261 L HA 0.287 4.627 4.340 -0.000 0.000 0.278 261 L C 0.006 176.938 176.870 0.104 0.000 1.022 261 L CA -0.479 54.427 54.840 0.110 0.000 0.854 261 L CB 1.111 43.226 42.059 0.094 0.000 1.226 261 L HN -0.021 nan 8.230 nan 0.000 0.429 262 R N 4.396 124.956 120.500 0.101 0.000 2.221 262 R HA 0.490 4.830 4.340 -0.000 0.000 0.327 262 R C -0.938 175.428 176.300 0.109 0.000 1.033 262 R CA -0.365 55.780 56.100 0.075 0.000 0.887 262 R CB 0.734 31.045 30.300 0.019 0.000 1.057 262 R HN 0.523 nan 8.270 nan 0.000 0.455 263 F N 2.744 122.651 119.950 -0.071 0.000 2.539 263 F HA 0.514 5.041 4.527 -0.001 0.000 0.328 263 F C -0.594 175.086 175.800 -0.200 0.000 1.148 263 F CA -0.610 57.297 58.000 -0.154 0.000 0.940 263 F CB 1.566 40.466 39.000 -0.166 0.000 1.194 263 F HN 0.479 nan 8.300 nan 0.000 0.438 264 N N 5.033 123.339 118.700 -0.656 0.000 2.310 264 N HA 0.174 4.913 4.740 -0.000 0.000 0.292 264 N C -1.775 173.388 175.510 -0.578 0.000 1.049 264 N CA -0.442 52.346 53.050 -0.436 0.000 0.849 264 N CB 1.850 40.230 38.487 -0.178 0.000 1.532 264 N HN 0.592 nan 8.380 nan 0.000 0.479 265 W N 1.245 122.449 121.300 -0.160 0.000 2.388 265 W HA 0.174 4.834 4.660 -0.000 0.000 0.308 265 W C 1.524 178.006 176.519 -0.063 0.000 1.263 265 W CA -0.328 56.952 57.345 -0.108 0.000 1.286 265 W CB 0.848 30.298 29.460 -0.016 0.000 1.294 265 W HN 0.594 nan 8.180 nan 0.000 0.493 266 T N -0.365 114.284 114.554 0.159 0.000 2.969 266 T HA 0.342 4.691 4.350 -0.000 0.000 0.250 266 T C 0.317 175.079 174.700 0.104 0.000 1.021 266 T CA 0.209 62.367 62.100 0.098 0.000 1.003 266 T CB 0.284 69.174 68.868 0.038 0.000 1.040 266 T HN 0.210 nan 8.240 nan 0.000 0.492 267 I N 1.244 121.896 120.570 0.136 0.000 2.619 267 I HA 0.733 4.903 4.170 -0.000 0.000 0.292 267 I C -1.060 175.113 176.117 0.092 0.000 1.100 267 I CA -1.518 59.840 61.300 0.096 0.000 1.043 267 I CB 2.294 40.340 38.000 0.077 0.000 1.239 267 I HN 0.217 nan 8.210 nan 0.000 0.420 268 A N 3.923 126.771 122.820 0.047 0.000 2.459 268 A HA 0.948 5.268 4.320 -0.000 0.000 0.296 268 A C -0.783 176.803 177.584 0.003 0.000 1.039 268 A CA -0.612 51.432 52.037 0.012 0.000 0.698 268 A CB 1.777 20.766 19.000 -0.019 0.000 1.261 268 A HN 0.733 nan 8.150 nan 0.000 0.405 269 K N 0.258 120.655 120.400 -0.004 0.000 2.535 269 K HA 0.934 5.254 4.320 -0.000 0.000 0.250 269 K C -0.785 175.806 176.600 -0.015 0.000 0.948 269 K CA -0.088 56.196 56.287 -0.006 0.000 0.796 269 K CB 1.583 34.084 32.500 0.002 0.000 1.216 269 K HN 2.537 nan 8.250 nan 0.000 0.432 270 A N 0.758 123.568 122.820 -0.018 0.000 2.488 270 A HA 0.942 5.262 4.320 -0.000 0.000 0.295 270 A C 0.404 177.975 177.584 -0.021 0.000 1.045 270 A CA 0.015 52.039 52.037 -0.022 0.000 0.703 270 A CB 0.664 19.645 19.000 -0.031 0.000 1.271 270 A HN 2.671 nan 8.150 nan 0.000 0.400 271 G N 0.024 108.812 108.800 -0.021 0.000 2.746 271 G HA2 0.411 4.371 3.960 -0.000 0.000 0.685 271 G HA3 0.411 4.371 3.960 -0.000 0.000 0.685 271 G C 0.055 174.942 174.900 -0.022 0.000 1.350 271 G CA 0.718 45.804 45.100 -0.024 0.000 0.837 271 G HN 2.275 nan 8.290 nan 0.000 0.564 272 N N -2.006 116.679 118.700 -0.026 0.000 2.496 272 N HA 0.573 5.313 4.740 -0.000 0.000 0.262 272 N C 0.510 176.002 175.510 -0.029 0.000 0.981 272 N CA 1.388 54.423 53.050 -0.024 0.000 0.903 272 N CB 0.702 39.176 38.487 -0.022 0.000 1.737 272 N HN 1.574 nan 8.380 nan 0.000 0.715 273 V N 2.392 122.282 119.914 -0.041 0.000 2.435 273 V HA 0.415 4.535 4.120 -0.000 0.000 0.290 273 V C 1.440 177.501 176.094 -0.055 0.000 1.030 273 V CA 0.094 62.364 62.300 -0.049 0.000 0.881 273 V CB 1.372 33.155 31.823 -0.067 0.000 0.983 273 V HN 0.657 nan 8.190 nan 0.000 0.445 274 S N 2.405 118.078 115.700 -0.044 0.000 2.474 274 S HA -0.149 4.321 4.470 -0.000 0.000 0.235 274 S C 1.122 175.692 174.600 -0.050 0.000 0.997 274 S CA 1.219 59.395 58.200 -0.040 0.000 0.949 274 S CB -0.436 62.747 63.200 -0.028 0.000 0.766 274 S HN 0.926 nan 8.310 nan 0.000 0.517 275 N N 1.053 119.711 118.700 -0.070 0.000 2.268 275 N HA 0.195 4.935 4.740 -0.000 0.000 0.204 275 N C -0.205 175.221 175.510 -0.141 0.000 1.124 275 N CA -0.166 52.835 53.050 -0.082 0.000 0.838 275 N CB 0.096 38.542 38.487 -0.069 0.000 0.994 275 N HN 0.453 nan 8.380 nan 0.000 0.489 276 I N 1.147 121.631 120.570 -0.145 0.000 2.466 276 I HA 0.283 4.453 4.170 -0.000 0.000 0.289 276 I C -0.466 175.599 176.117 -0.085 0.000 1.026 276 I CA -1.159 60.038 61.300 -0.170 0.000 1.078 276 I CB 2.022 39.881 38.000 -0.236 0.000 1.249 276 I HN -0.225 nan 8.210 nan 0.000 0.429 277 I N 9.031 129.568 120.570 -0.055 0.000 2.662 277 I HA 0.027 4.197 4.170 -0.000 0.000 0.285 277 I C -1.751 174.348 176.117 -0.030 0.000 1.161 277 I CA -1.684 59.597 61.300 -0.031 0.000 1.415 277 I CB -0.242 37.751 38.000 -0.013 0.000 1.385 277 I HN 0.298 nan 8.210 nan 0.000 0.552 278 P HA -0.006 nan 4.420 nan 0.000 0.263 278 P C -0.114 177.175 177.300 -0.018 0.000 1.195 278 P CA -0.073 63.012 63.100 -0.026 0.000 0.762 278 P CB 0.876 32.560 31.700 -0.026 0.000 0.799 279 A N 3.298 126.109 122.820 -0.015 0.000 2.178 279 A HA 0.182 4.502 4.320 -0.000 0.000 0.211 279 A C 0.866 178.445 177.584 -0.008 0.000 1.157 279 A CA 0.750 52.782 52.037 -0.008 0.000 0.780 279 A CB -0.220 18.778 19.000 -0.003 0.000 0.828 279 A HN 0.685 nan 8.150 nan 0.000 0.476 280 S N -2.347 113.346 115.700 -0.011 0.000 2.550 280 S HA 0.793 5.263 4.470 -0.000 0.000 0.270 280 S C -0.748 173.844 174.600 -0.015 0.000 1.145 280 S CA -0.075 58.119 58.200 -0.010 0.000 0.852 280 S CB 1.491 64.689 63.200 -0.004 0.000 1.119 280 S HN 1.438 nan 8.310 nan 0.000 0.465 281 A N 1.149 123.960 122.820 -0.016 0.000 2.549 281 A HA 0.885 5.205 4.320 -0.000 0.000 0.297 281 A C -0.657 176.918 177.584 -0.015 0.000 1.061 281 A CA -0.798 51.226 52.037 -0.022 0.000 0.690 281 A CB 1.761 20.737 19.000 -0.040 0.000 1.287 281 A HN 0.898 nan 8.150 nan 0.000 0.402 282 T N 1.896 116.444 114.554 -0.009 0.000 2.861 282 T HA 0.654 5.004 4.350 -0.000 0.000 0.287 282 T C -0.762 173.946 174.700 0.015 0.000 1.003 282 T CA -0.233 61.874 62.100 0.012 0.000 0.977 282 T CB 0.867 69.750 68.868 0.024 0.000 0.996 282 T HN 0.498 nan 8.240 nan 0.000 0.448 283 L N 3.257 124.507 121.223 0.045 0.000 2.381 283 L HA 0.620 4.960 4.340 -0.000 0.000 0.268 283 L C -0.371 176.661 176.870 0.270 0.000 0.997 283 L CA -1.018 53.876 54.840 0.090 0.000 0.818 283 L CB 1.863 43.848 42.059 -0.123 0.000 1.310 283 L HN 0.507 nan 8.230 nan 0.000 0.416 284 N N 1.783 120.682 118.700 0.331 0.000 2.296 284 N HA 0.725 5.465 4.740 -0.000 0.000 0.294 284 N C -1.221 174.437 175.510 0.246 0.000 1.033 284 N CA -0.395 52.818 53.050 0.271 0.000 0.839 284 N CB 2.757 41.336 38.487 0.153 0.000 1.395 284 N HN 0.657 nan 8.380 nan 0.000 0.479 285 A N 0.886 123.695 122.820 -0.018 0.000 2.386 285 A HA 0.371 4.690 4.320 -0.000 0.000 0.311 285 A C -0.912 176.460 177.584 -0.354 0.000 1.068 285 A CA -0.750 50.989 52.037 -0.496 0.000 0.743 285 A CB 1.443 19.554 19.000 -1.482 0.000 1.258 285 A HN 0.599 nan 8.150 nan 0.000 0.429 286 D N 1.924 122.090 120.400 -0.391 0.000 2.232 286 D HA 0.475 5.115 4.640 -0.000 0.000 0.242 286 D C -1.157 174.948 176.300 -0.325 0.000 1.093 286 D CA 0.048 53.899 54.000 -0.249 0.000 0.845 286 D CB 1.474 42.184 40.800 -0.150 0.000 1.124 286 D HN 0.172 nan 8.370 nan 0.000 0.467 287 V N 5.034 124.824 119.914 -0.208 0.000 2.487 287 V HA 0.512 4.632 4.120 -0.000 0.000 0.298 287 V C -0.009 176.103 176.094 0.031 0.000 1.028 287 V CA -0.778 61.510 62.300 -0.020 0.000 0.860 287 V CB 1.770 33.711 31.823 0.196 0.000 0.991 287 V HN 0.475 nan 8.190 nan 0.000 0.427 288 R N 3.860 124.412 120.500 0.087 0.000 2.575 288 R HA 0.722 5.062 4.340 -0.000 0.000 0.293 288 R C -1.676 174.717 176.300 0.154 0.000 0.983 288 R CA -0.700 55.410 56.100 0.016 0.000 0.887 288 R CB 2.381 32.636 30.300 -0.075 0.000 1.184 288 R HN 0.818 nan 8.270 nan 0.000 0.445 289 Y N -1.117 119.150 120.300 -0.055 0.000 2.553 289 Y HA 0.710 5.260 4.550 -0.000 0.000 0.347 289 Y C 0.034 175.909 175.900 -0.042 0.000 1.019 289 Y CA -1.231 56.860 58.100 -0.016 0.000 1.032 289 Y CB 1.420 39.908 38.460 0.047 0.000 1.284 289 Y HN 0.527 nan 8.280 nan 0.000 0.466 290 A N 1.338 124.208 122.820 0.083 0.000 1.924 290 A HA 0.282 4.602 4.320 -0.000 0.000 0.211 290 A C 0.708 178.318 177.584 0.042 0.000 1.198 290 A CA 0.253 52.288 52.037 -0.003 0.000 0.657 290 A CB 0.021 19.018 19.000 -0.004 0.000 0.852 290 A HN 0.502 nan 8.150 nan 0.000 0.454 291 R N 0.306 120.892 120.500 0.143 0.000 2.562 291 R HA 0.365 4.705 4.340 -0.000 0.000 0.298 291 R C 0.218 176.671 176.300 0.255 0.000 0.961 291 R CA -0.566 55.614 56.100 0.132 0.000 0.881 291 R CB 0.803 31.143 30.300 0.066 0.000 1.159 291 R HN 0.567 nan 8.270 nan 0.000 0.450 292 N N 1.718 120.548 118.700 0.218 0.000 2.223 292 N HA -0.179 4.561 4.740 -0.000 0.000 0.185 292 N C 2.042 177.616 175.510 0.107 0.000 1.016 292 N CA 1.696 54.874 53.050 0.212 0.000 0.863 292 N CB -0.099 38.487 38.487 0.164 0.000 0.983 292 N HN 0.865 nan 8.380 nan 0.000 0.429 293 E N 1.390 121.634 120.200 0.074 0.000 2.204 293 E HA -0.143 4.206 4.350 -0.000 0.000 0.194 293 E C 1.466 178.070 176.600 0.007 0.000 0.989 293 E CA 1.264 57.683 56.400 0.031 0.000 0.824 293 E CB -0.484 29.228 29.700 0.020 0.000 0.756 293 E HN 0.305 nan 8.360 nan 0.000 0.477 294 D N -0.990 119.429 120.400 0.032 0.000 2.183 294 D HA -0.024 4.616 4.640 -0.000 0.000 0.203 294 D C 1.646 177.921 176.300 -0.043 0.000 0.969 294 D CA 0.781 54.788 54.000 0.011 0.000 0.842 294 D CB -0.384 40.455 40.800 0.064 0.000 0.957 294 D HN 0.465 nan 8.370 nan 0.000 0.484 295 F N 2.025 121.799 119.950 -0.293 0.000 2.113 295 F HA -0.149 4.378 4.527 -0.000 0.000 0.297 295 F C 1.703 177.330 175.800 -0.288 0.000 1.103 295 F CA 1.261 58.958 58.000 -0.504 0.000 1.248 295 F CB -0.090 38.204 39.000 -1.177 0.000 0.999 295 F HN -0.222 nan 8.300 nan 0.000 0.475 296 D N 0.611 120.864 120.400 -0.246 0.000 2.123 296 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 296 D C 2.380 178.527 176.300 -0.255 0.000 0.992 296 D CA 1.607 55.452 54.000 -0.259 0.000 0.833 296 D CB -0.750 40.001 40.800 -0.083 0.000 0.954 296 D HN 0.396 nan 8.370 nan 0.000 0.455 297 A N 0.974 123.685 122.820 -0.183 0.000 1.898 297 A HA -0.016 4.303 4.320 -0.000 0.000 0.216 297 A C 2.322 179.787 177.584 -0.199 0.000 1.181 297 A CA 2.173 54.119 52.037 -0.151 0.000 0.620 297 A CB -0.683 18.257 19.000 -0.101 0.000 0.819 297 A HN 0.238 nan 8.150 nan 0.000 0.442 298 A N -0.904 121.766 122.820 -0.250 0.000 1.902 298 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 298 A C 2.150 179.529 177.584 -0.341 0.000 1.181 298 A CA 1.954 53.822 52.037 -0.283 0.000 0.623 298 A CB -0.455 18.392 19.000 -0.255 0.000 0.818 298 A HN 0.417 nan 8.150 nan 0.000 0.443 299 M N -0.348 118.977 119.600 -0.459 0.000 2.175 299 M HA -0.083 4.396 4.480 -0.000 0.000 0.264 299 M C 2.222 178.380 176.300 -0.237 0.000 1.063 299 M CA 1.771 56.832 55.300 -0.397 0.000 1.119 299 M CB -1.264 30.991 32.600 -0.575 0.000 1.377 299 M HN 0.463 nan 8.290 nan 0.000 0.415 300 K N -0.016 120.255 120.400 -0.216 0.000 2.026 300 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 300 K C 2.073 178.601 176.600 -0.120 0.000 1.048 300 K CA 1.955 58.159 56.287 -0.139 0.000 0.929 300 K CB -0.919 31.509 32.500 -0.121 0.000 0.713 300 K HN 0.533 nan 8.250 nan 0.000 0.439 301 T N 1.323 115.792 114.554 -0.143 0.000 2.746 301 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 301 T C 1.709 176.337 174.700 -0.121 0.000 1.039 301 T CA 1.467 63.491 62.100 -0.128 0.000 1.142 301 T CB -0.367 68.409 68.868 -0.153 0.000 0.866 301 T HN 0.240 nan 8.240 nan 0.000 0.444 302 L N 1.973 123.104 121.223 -0.154 0.000 2.017 302 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 302 L C 2.797 179.652 176.870 -0.026 0.000 1.073 302 L CA 2.639 57.420 54.840 -0.097 0.000 0.745 302 L CB -1.184 40.817 42.059 -0.097 0.000 0.894 302 L HN 0.399 nan 8.230 nan 0.000 0.432 303 E N -0.422 119.753 120.200 -0.041 0.000 2.085 303 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 303 E C 2.008 178.600 176.600 -0.014 0.000 0.994 303 E CA 1.739 58.129 56.400 -0.016 0.000 0.801 303 E CB -0.889 28.793 29.700 -0.030 0.000 0.743 303 E HN 0.769 nan 8.360 nan 0.000 0.453 304 E N -0.503 119.680 120.200 -0.030 0.000 2.031 304 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 304 E C 2.545 179.137 176.600 -0.014 0.000 0.994 304 E CA 0.906 57.291 56.400 -0.024 0.000 0.800 304 E CB -0.061 29.618 29.700 -0.035 0.000 0.752 304 E HN 0.269 nan 8.360 nan 0.000 0.447 305 R N 0.393 120.883 120.500 -0.016 0.000 2.096 305 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 305 R C 2.273 178.583 176.300 0.017 0.000 1.127 305 R CA 1.089 57.188 56.100 -0.002 0.000 0.968 305 R CB -0.680 29.619 30.300 -0.002 0.000 0.861 305 R HN 0.146 nan 8.270 nan 0.000 0.440 306 A N 1.360 124.198 122.820 0.031 0.000 1.940 306 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 306 A C 1.943 179.539 177.584 0.020 0.000 1.176 306 A CA 1.263 53.326 52.037 0.042 0.000 0.631 306 A CB -0.201 18.837 19.000 0.062 0.000 0.814 306 A HN 0.195 nan 8.150 nan 0.000 0.446 307 Q N -0.265 119.542 119.800 0.012 0.000 2.451 307 Q HA 0.010 4.350 4.340 -0.000 0.000 0.206 307 Q C 0.353 176.353 176.000 0.001 0.000 0.947 307 Q CA 0.491 56.297 55.803 0.005 0.000 0.937 307 Q CB -0.067 28.672 28.738 0.003 0.000 1.025 307 Q HN 0.777 nan 8.270 nan 0.000 0.511 308 Q N 1.186 120.986 119.800 0.000 0.000 3.247 308 Q HA 0.122 4.462 4.340 -0.000 0.000 0.326 308 Q C -0.583 175.414 176.000 -0.004 0.000 1.402 308 Q CA -0.023 55.779 55.803 -0.003 0.000 0.994 308 Q CB 0.070 28.806 28.738 -0.004 0.000 1.647 308 Q HN 0.053 nan 8.270 nan 0.000 0.523 309 K N 0.729 121.126 120.400 -0.004 0.000 2.414 309 K HA -0.058 4.261 4.320 -0.000 0.000 0.272 309 K C 0.935 177.530 176.600 -0.009 0.000 0.993 309 K CA 0.184 56.467 56.287 -0.007 0.000 0.964 309 K CB 0.750 33.246 32.500 -0.006 0.000 0.925 309 K HN 0.193 nan 8.250 nan 0.000 0.487 310 K N 2.421 122.813 120.400 -0.013 0.000 2.137 310 K HA 0.005 4.325 4.320 -0.000 0.000 0.202 310 K C -0.033 176.560 176.600 -0.011 0.000 1.052 310 K CA 0.767 57.046 56.287 -0.013 0.000 0.961 310 K CB 0.280 32.769 32.500 -0.018 0.000 0.741 310 K HN 0.441 nan 8.250 nan 0.000 0.452 311 L N 2.185 123.401 121.223 -0.012 0.000 2.295 311 L HA 0.289 4.628 4.340 -0.000 0.000 0.281 311 L C -2.078 174.788 176.870 -0.007 0.000 1.018 311 L CA -1.985 52.849 54.840 -0.010 0.000 0.841 311 L CB 1.588 43.640 42.059 -0.011 0.000 1.218 311 L HN -0.069 nan 8.230 nan 0.000 0.424 312 P HA -0.173 nan 4.420 nan 0.000 0.217 312 P C 1.204 178.502 177.300 -0.003 0.000 1.148 312 P CA 0.908 64.006 63.100 -0.004 0.000 0.828 312 P CB 0.332 32.030 31.700 -0.003 0.000 0.783 313 E N -1.323 118.875 120.200 -0.003 0.000 2.482 313 E HA 0.217 4.567 4.350 -0.000 0.000 0.196 313 E C 1.075 177.674 176.600 -0.002 0.000 1.047 313 E CA 0.372 56.771 56.400 -0.002 0.000 0.869 313 E CB -0.666 29.034 29.700 -0.001 0.000 0.836 313 E HN 0.328 nan 8.360 nan 0.000 0.520 314 A N 1.312 124.130 122.820 -0.004 0.000 2.371 314 A HA 0.417 4.737 4.320 -0.000 0.000 0.257 314 A C -0.132 177.451 177.584 -0.002 0.000 1.089 314 A CA -0.347 51.687 52.037 -0.005 0.000 0.794 314 A CB 0.396 19.390 19.000 -0.009 0.000 1.029 314 A HN 0.212 nan 8.150 nan 0.000 0.488 315 D N 1.180 121.580 120.400 -0.000 0.000 2.349 315 D HA 0.463 5.103 4.640 -0.000 0.000 0.232 315 D C -1.011 175.292 176.300 0.006 0.000 1.071 315 D CA -0.092 53.911 54.000 0.004 0.000 0.832 315 D CB 1.188 41.991 40.800 0.005 0.000 1.086 315 D HN 0.190 nan 8.370 nan 0.000 0.504 316 V N 3.230 123.149 119.914 0.009 0.000 2.370 316 V HA 0.696 4.816 4.120 -0.000 0.000 0.283 316 V C 0.411 176.521 176.094 0.026 0.000 1.023 316 V CA -0.715 61.594 62.300 0.016 0.000 0.857 316 V CB 0.838 32.670 31.823 0.014 0.000 0.985 316 V HN 0.620 nan 8.190 nan 0.000 0.443 317 K N 3.762 124.182 120.400 0.034 0.000 2.323 317 K HA 0.794 5.114 4.320 -0.000 0.000 0.259 317 K C -0.976 175.662 176.600 0.064 0.000 0.947 317 K CA -0.524 55.789 56.287 0.042 0.000 0.819 317 K CB 1.830 34.352 32.500 0.036 0.000 1.109 317 K HN 0.500 nan 8.250 nan 0.000 0.429 318 V N 3.659 123.616 119.914 0.071 0.000 2.370 318 V HA 0.528 4.647 4.120 -0.000 0.000 0.283 318 V C -0.261 175.887 176.094 0.090 0.000 1.023 318 V CA -0.729 61.630 62.300 0.098 0.000 0.857 318 V CB 0.898 32.780 31.823 0.099 0.000 0.985 318 V HN 0.794 nan 8.190 nan 0.000 0.443 319 I N 5.382 126.017 120.570 0.108 0.000 2.382 319 I HA 0.470 4.640 4.170 -0.000 0.000 0.286 319 I C -0.605 175.591 176.117 0.132 0.000 1.002 319 I CA -0.720 60.642 61.300 0.103 0.000 1.135 319 I CB 1.943 39.998 38.000 0.092 0.000 1.288 319 I HN 0.265 nan 8.210 nan 0.000 0.448 320 V N 4.897 124.892 119.914 0.135 0.000 2.417 320 V HA 0.379 4.499 4.120 -0.000 0.000 0.291 320 V C 0.086 176.301 176.094 0.202 0.000 1.024 320 V CA -0.370 62.038 62.300 0.180 0.000 0.861 320 V CB 1.730 33.659 31.823 0.177 0.000 0.985 320 V HN 0.705 nan 8.190 nan 0.000 0.436 321 T N 4.154 118.854 114.554 0.244 0.000 2.874 321 T HA 0.225 4.575 4.350 -0.000 0.000 0.321 321 T C 0.187 175.064 174.700 0.294 0.000 1.075 321 T CA -0.439 61.817 62.100 0.260 0.000 0.966 321 T CB 0.383 69.412 68.868 0.268 0.000 1.001 321 T HN 0.486 nan 8.240 nan 0.000 0.476 322 R N 1.894 122.541 120.500 0.245 0.000 2.442 322 R HA 0.599 4.938 4.340 -0.000 0.000 0.291 322 R C 1.206 177.622 176.300 0.192 0.000 1.069 322 R CA -0.341 55.856 56.100 0.161 0.000 1.022 322 R CB 0.781 31.172 30.300 0.153 0.000 0.976 322 R HN 0.873 nan 8.270 nan 0.000 0.443 323 G N 1.110 109.954 108.800 0.074 0.000 2.882 323 G HA2 0.293 4.253 3.960 -0.000 0.000 0.164 323 G HA3 0.293 4.253 3.960 -0.000 0.000 0.164 323 G C -0.385 174.506 174.900 -0.015 0.000 1.429 323 G CA -0.711 44.445 45.100 0.093 0.000 1.059 323 G HN 0.529 nan 8.290 nan 0.000 0.581 324 R N 1.260 121.687 120.500 -0.121 0.000 2.490 324 R HA 0.239 4.579 4.340 -0.000 0.000 0.280 324 R C -2.014 174.100 176.300 -0.311 0.000 1.077 324 R CA -1.108 54.821 56.100 -0.285 0.000 1.065 324 R CB 0.964 31.061 30.300 -0.338 0.000 1.003 324 R HN 0.348 nan 8.270 nan 0.000 0.470 325 P HA 0.044 nan 4.420 nan 0.000 0.273 325 P C -0.907 176.245 177.300 -0.247 0.000 1.250 325 P CA -0.285 62.697 63.100 -0.196 0.000 0.793 325 P CB 0.570 32.193 31.700 -0.128 0.000 1.011 326 A N 0.952 123.664 122.820 -0.180 0.000 2.371 326 A HA 0.416 4.735 4.320 -0.000 0.000 0.257 326 A C -0.601 176.968 177.584 -0.026 0.000 1.089 326 A CA -0.133 51.787 52.037 -0.195 0.000 0.794 326 A CB -0.502 18.391 19.000 -0.178 0.000 1.029 326 A HN 0.524 nan 8.150 nan 0.000 0.488 327 F N 2.485 122.337 119.950 -0.163 0.000 2.482 327 F HA 0.558 5.084 4.527 -0.000 0.000 0.331 327 F C -0.675 175.074 175.800 -0.084 0.000 1.115 327 F CA -1.172 56.758 58.000 -0.118 0.000 0.955 327 F CB 1.568 40.490 39.000 -0.128 0.000 1.136 327 F HN 0.521 nan 8.300 nan 0.000 0.452 328 N N 4.572 122.696 118.700 -0.961 0.000 2.430 328 N HA 0.377 5.117 4.740 -0.000 0.000 0.290 328 N C 0.287 175.197 175.510 -1.000 0.000 1.063 328 N CA 0.012 52.561 53.050 -0.836 0.000 0.883 328 N CB 2.121 40.394 38.487 -0.356 0.000 1.465 328 N HN 0.799 nan 8.380 nan 0.000 0.493 329 A N 2.071 124.346 122.820 -0.908 0.000 1.865 329 A HA 0.175 4.494 4.320 -0.000 0.000 0.217 329 A C 1.147 178.621 177.584 -0.183 0.000 1.191 329 A CA 1.972 53.756 52.037 -0.423 0.000 0.623 329 A CB -1.053 17.840 19.000 -0.177 0.000 0.826 329 A HN 1.036 nan 8.150 nan 0.000 0.444 330 G N -3.429 105.273 108.800 -0.162 0.000 2.725 330 G HA2 0.159 4.119 3.960 -0.000 0.000 0.220 330 G HA3 0.159 4.119 3.960 -0.000 0.000 0.220 330 G C 0.586 175.460 174.900 -0.042 0.000 1.357 330 G CA 1.048 46.097 45.100 -0.085 0.000 0.866 330 G HN 1.316 nan 8.290 nan 0.000 0.548 331 E N -0.868 119.319 120.200 -0.021 0.000 2.031 331 E HA 0.047 4.397 4.350 -0.000 0.000 0.193 331 E C 3.227 179.837 176.600 0.016 0.000 0.994 331 E CA 2.704 59.101 56.400 -0.004 0.000 0.800 331 E CB -1.149 28.551 29.700 0.000 0.000 0.752 331 E HN 2.175 nan 8.360 nan 0.000 0.447 332 G N 0.560 109.380 108.800 0.033 0.000 2.446 332 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.217 332 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.217 332 G C 1.969 176.919 174.900 0.084 0.000 1.168 332 G CA 1.446 46.589 45.100 0.072 0.000 0.771 332 G HN 0.790 nan 8.290 nan 0.000 0.551 333 G N -0.108 108.734 108.800 0.069 0.000 2.432 333 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.219 333 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.219 333 G C 1.800 176.726 174.900 0.043 0.000 1.135 333 G CA 1.479 46.629 45.100 0.083 0.000 0.767 333 G HN 0.479 nan 8.290 nan 0.000 0.550 334 K N 0.229 120.636 120.400 0.013 0.000 2.097 334 K HA -0.050 4.269 4.320 -0.000 0.000 0.205 334 K C 3.026 179.623 176.600 -0.005 0.000 1.050 334 K CA 1.581 57.865 56.287 -0.005 0.000 0.938 334 K CB -0.426 32.064 32.500 -0.017 0.000 0.718 334 K HN 0.357 nan 8.250 nan 0.000 0.442 335 K N 0.698 121.102 120.400 0.007 0.000 2.032 335 K HA 0.060 4.379 4.320 -0.000 0.000 0.209 335 K C 2.302 178.887 176.600 -0.025 0.000 1.048 335 K CA 1.694 57.979 56.287 -0.004 0.000 0.927 335 K CB -0.839 31.674 32.500 0.022 0.000 0.712 335 K HN 0.468 nan 8.250 nan 0.000 0.441 336 L N 0.494 121.713 121.223 -0.006 0.000 2.079 336 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 336 L C 2.422 179.265 176.870 -0.044 0.000 1.081 336 L CA 1.154 55.976 54.840 -0.030 0.000 0.752 336 L CB -0.811 41.250 42.059 0.003 0.000 0.896 336 L HN 0.080 nan 8.230 nan 0.000 0.433 337 V N -0.311 119.585 119.914 -0.030 0.000 2.358 337 V HA -0.264 3.855 4.120 -0.000 0.000 0.246 337 V C 2.157 178.215 176.094 -0.060 0.000 1.047 337 V CA 1.796 64.072 62.300 -0.040 0.000 1.035 337 V CB -0.501 31.309 31.823 -0.023 0.000 0.658 337 V HN 0.416 nan 8.190 nan 0.000 0.452 338 D N 0.214 120.575 120.400 -0.064 0.000 2.097 338 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 338 D C 2.255 178.463 176.300 -0.154 0.000 0.989 338 D CA 1.326 55.275 54.000 -0.084 0.000 0.827 338 D CB -0.194 40.564 40.800 -0.069 0.000 0.966 338 D HN 0.430 nan 8.370 nan 0.000 0.456 339 K N 0.734 121.015 120.400 -0.198 0.000 2.026 339 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 339 K C 2.211 178.532 176.600 -0.466 0.000 1.048 339 K CA 1.205 57.243 56.287 -0.414 0.000 0.929 339 K CB -0.157 32.172 32.500 -0.285 0.000 0.713 339 K HN 0.019 nan 8.250 nan 0.000 0.439 340 A N 1.171 123.894 122.820 -0.162 0.000 1.883 340 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 340 A C 2.418 180.008 177.584 0.009 0.000 1.186 340 A CA 1.766 53.791 52.037 -0.021 0.000 0.624 340 A CB -0.853 18.124 19.000 -0.038 0.000 0.822 340 A HN 0.091 nan 8.150 nan 0.000 0.444 341 V N -0.194 119.700 119.914 -0.034 0.000 2.343 341 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 341 V C 3.035 179.162 176.094 0.056 0.000 1.051 341 V CA 1.975 64.293 62.300 0.030 0.000 1.036 341 V CB -1.353 30.469 31.823 -0.002 0.000 0.654 341 V HN 0.649 nan 8.190 nan 0.000 0.451 342 A N -0.609 122.169 122.820 -0.070 0.000 1.845 342 A HA -0.220 4.100 4.320 -0.000 0.000 0.215 342 A C 2.098 179.724 177.584 0.071 0.000 1.195 342 A CA 2.021 54.012 52.037 -0.077 0.000 0.616 342 A CB -0.863 17.991 19.000 -0.242 0.000 0.832 342 A HN 0.523 nan 8.150 nan 0.000 0.443 343 Y N -1.902 118.496 120.300 0.163 0.000 2.207 343 Y HA -0.223 4.326 4.550 -0.000 0.000 0.287 343 Y C 2.327 178.451 175.900 0.374 0.000 1.156 343 Y CA 0.950 59.205 58.100 0.259 0.000 1.182 343 Y CB -1.275 37.294 38.460 0.181 0.000 0.979 343 Y HN 0.477 nan 8.280 nan 0.000 0.521 344 Y N 0.839 121.315 120.300 0.293 0.000 2.224 344 Y HA -0.221 4.329 4.550 -0.000 0.000 0.289 344 Y C 2.541 178.522 175.900 0.134 0.000 1.146 344 Y CA 2.250 60.479 58.100 0.214 0.000 1.182 344 Y CB -0.669 37.872 38.460 0.134 0.000 0.983 344 Y HN 0.122 nan 8.280 nan 0.000 0.524 345 K N 0.537 121.041 120.400 0.172 0.000 2.057 345 K HA -0.200 4.119 4.320 -0.000 0.000 0.207 345 K C 1.863 178.452 176.600 -0.019 0.000 1.049 345 K CA 1.895 58.209 56.287 0.044 0.000 0.931 345 K CB -0.985 31.547 32.500 0.054 0.000 0.714 345 K HN 0.637 nan 8.250 nan 0.000 0.440 346 E N -0.221 120.011 120.200 0.053 0.000 2.118 346 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 346 E C 2.037 178.472 176.600 -0.276 0.000 0.992 346 E CA 0.958 57.348 56.400 -0.017 0.000 0.804 346 E CB -0.151 29.669 29.700 0.201 0.000 0.741 346 E HN 0.609 nan 8.360 nan 0.000 0.458 347 A N 0.028 122.660 122.820 -0.313 0.000 2.278 347 A HA 0.334 4.654 4.320 -0.000 0.000 0.212 347 A C 1.490 178.900 177.584 -0.290 0.000 1.213 347 A CA 0.620 52.400 52.037 -0.428 0.000 0.840 347 A CB -0.183 18.648 19.000 -0.281 0.000 0.866 347 A HN 0.304 nan 8.150 nan 0.000 0.489 348 G N -1.724 106.914 108.800 -0.270 0.000 2.136 348 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.242 348 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.242 348 G C 0.556 175.322 174.900 -0.223 0.000 0.989 348 G CA 0.237 45.212 45.100 -0.209 0.000 0.682 348 G HN 1.391 nan 8.290 nan 0.000 0.522 349 G N -1.274 107.296 108.800 -0.382 0.000 2.434 349 G HA2 0.702 4.661 3.960 -0.000 0.000 0.330 349 G HA3 0.702 4.661 3.960 -0.000 0.000 0.330 349 G C -0.300 174.553 174.900 -0.078 0.000 1.155 349 G CA 0.408 45.202 45.100 -0.511 0.000 0.917 349 G HN 0.951 nan 8.290 nan 0.000 0.493 350 T N 1.075 115.713 114.554 0.139 0.000 2.815 350 T HA 0.563 4.913 4.350 -0.000 0.000 0.289 350 T C -0.672 174.189 174.700 0.268 0.000 1.000 350 T CA -0.518 61.694 62.100 0.186 0.000 0.958 350 T CB 0.301 69.222 68.868 0.088 0.000 0.944 350 T HN 0.285 nan 8.240 nan 0.000 0.442 351 L N 4.668 126.029 121.223 0.229 0.000 2.333 351 L HA 0.713 5.052 4.340 -0.000 0.000 0.280 351 L C 0.949 177.851 176.870 0.053 0.000 1.004 351 L CA -0.921 53.984 54.840 0.108 0.000 0.820 351 L CB 1.641 43.713 42.059 0.021 0.000 1.247 351 L HN 0.822 nan 8.230 nan 0.000 0.416 352 G N 2.629 111.448 108.800 0.032 0.000 2.477 352 G HA2 0.576 4.536 3.960 -0.000 0.000 0.304 352 G HA3 0.576 4.536 3.960 -0.000 0.000 0.304 352 G C -1.014 173.888 174.900 0.002 0.000 1.175 352 G CA -0.338 44.774 45.100 0.020 0.000 0.907 352 G HN 0.314 nan 8.290 nan 0.000 0.509 353 V N 0.244 120.158 119.914 -0.001 0.000 2.531 353 V HA 0.457 4.577 4.120 -0.000 0.000 0.301 353 V C -0.287 175.802 176.094 -0.007 0.000 1.034 353 V CA -0.804 61.491 62.300 -0.008 0.000 0.865 353 V CB 1.727 33.544 31.823 -0.012 0.000 0.995 353 V HN 0.740 nan 8.190 nan 0.000 0.424 354 E N 1.796 121.991 120.200 -0.008 0.000 2.212 354 E HA 0.547 4.896 4.350 -0.000 0.000 0.270 354 E C 0.942 177.531 176.600 -0.018 0.000 0.956 354 E CA 0.156 56.550 56.400 -0.011 0.000 0.825 354 E CB 2.029 31.724 29.700 -0.008 0.000 1.167 354 E HN 0.977 nan 8.360 nan 0.000 0.400 355 E N 1.252 121.438 120.200 -0.023 0.000 2.076 355 E HA 0.006 4.356 4.350 -0.000 0.000 0.190 355 E C 1.078 177.652 176.600 -0.043 0.000 0.979 355 E CA 1.482 57.861 56.400 -0.035 0.000 0.807 355 E CB 0.231 29.911 29.700 -0.034 0.000 0.761 355 E HN 0.338 nan 8.360 nan 0.000 0.454 356 R N -0.686 119.793 120.500 -0.034 0.000 2.594 356 R HA 0.430 4.769 4.340 -0.000 0.000 0.265 356 R C -1.345 174.937 176.300 -0.030 0.000 1.070 356 R CA 0.278 56.355 56.100 -0.038 0.000 0.909 356 R CB 1.973 32.242 30.300 -0.051 0.000 1.243 356 R HN 0.345 nan 8.270 nan 0.000 0.455 357 T N -0.081 114.457 114.554 -0.027 0.000 2.901 357 T HA 0.701 5.050 4.350 -0.000 0.000 0.293 357 T C 0.256 174.926 174.700 -0.050 0.000 1.084 357 T CA -0.713 61.368 62.100 -0.031 0.000 1.008 357 T CB 1.869 70.726 68.868 -0.018 0.000 1.170 357 T HN 0.606 nan 8.240 nan 0.000 0.509 358 G N -1.256 107.508 108.800 -0.059 0.000 2.528 358 G HA2 0.564 4.524 3.960 -0.000 0.000 0.289 358 G HA3 0.564 4.524 3.960 -0.000 0.000 0.289 358 G C 0.587 175.433 174.900 -0.090 0.000 1.192 358 G CA -0.369 44.681 45.100 -0.082 0.000 0.921 358 G HN 1.906 nan 8.290 nan 0.000 0.512 359 G N -1.141 107.591 108.800 -0.113 0.000 3.115 359 G HA2 0.373 4.333 3.960 -0.000 0.000 0.291 359 G HA3 0.373 4.333 3.960 -0.000 0.000 0.291 359 G C 0.462 175.289 174.900 -0.122 0.000 1.012 359 G CA 0.078 45.104 45.100 -0.123 0.000 0.929 359 G HN 1.393 nan 8.290 nan 0.000 0.413 360 G N 1.130 109.842 108.800 -0.146 0.000 2.572 360 G HA2 0.959 4.919 3.960 -0.000 0.000 0.261 360 G HA3 0.959 4.919 3.960 -0.000 0.000 0.261 360 G C 0.610 175.417 174.900 -0.154 0.000 1.197 360 G CA 0.933 45.937 45.100 -0.160 0.000 0.870 360 G HN 1.887 nan 8.290 nan 0.000 0.548 361 T N -2.723 111.727 114.554 -0.175 0.000 2.626 361 T HA 0.355 4.705 4.350 -0.000 0.000 0.279 361 T C 0.282 174.896 174.700 -0.144 0.000 0.983 361 T CA -0.459 61.560 62.100 -0.135 0.000 1.059 361 T CB 1.402 70.199 68.868 -0.117 0.000 1.396 361 T HN 0.187 nan 8.240 nan 0.000 0.519 362 D N 0.210 120.571 120.400 -0.066 0.000 2.350 362 D HA 0.099 4.739 4.640 -0.000 0.000 0.216 362 D C 2.129 178.378 176.300 -0.085 0.000 0.968 362 D CA 1.097 55.101 54.000 0.006 0.000 0.894 362 D CB -0.526 40.304 40.800 0.050 0.000 0.909 362 D HN 0.668 nan 8.370 nan 0.000 0.520 363 A N 1.042 123.718 122.820 -0.240 0.000 1.933 363 A HA -0.095 4.224 4.320 -0.000 0.000 0.218 363 A C 2.337 179.660 177.584 -0.435 0.000 1.175 363 A CA 1.847 53.623 52.037 -0.435 0.000 0.628 363 A CB -0.519 18.019 19.000 -0.770 0.000 0.814 363 A HN 0.239 nan 8.150 nan 0.000 0.444 364 A N -1.510 121.089 122.820 -0.368 0.000 1.972 364 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 364 A C 2.054 179.511 177.584 -0.212 0.000 1.169 364 A CA 1.643 53.535 52.037 -0.243 0.000 0.635 364 A CB -0.667 18.129 19.000 -0.341 0.000 0.810 364 A HN 0.583 nan 8.150 nan 0.000 0.446 365 Y N -0.563 119.695 120.300 -0.071 0.000 2.269 365 Y HA 0.134 4.684 4.550 -0.001 0.000 0.294 365 Y C 2.890 178.773 175.900 -0.030 0.000 1.120 365 Y CA 0.336 58.409 58.100 -0.045 0.000 1.159 365 Y CB -0.759 37.661 38.460 -0.065 0.000 1.024 365 Y HN 0.293 nan 8.280 nan 0.000 0.532 366 A N 0.197 123.073 122.820 0.093 0.000 1.933 366 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 366 A C 2.419 180.035 177.584 0.054 0.000 1.175 366 A CA 1.795 53.859 52.037 0.046 0.000 0.628 366 A CB -1.196 17.799 19.000 -0.008 0.000 0.814 366 A HN 0.378 nan 8.150 nan 0.000 0.444 367 A N -0.219 122.639 122.820 0.064 0.000 2.019 367 A HA -0.023 4.296 4.320 -0.000 0.000 0.219 367 A C 2.002 179.654 177.584 0.114 0.000 1.164 367 A CA 1.332 53.458 52.037 0.148 0.000 0.644 367 A CB -0.617 18.591 19.000 0.346 0.000 0.805 367 A HN 0.508 nan 8.150 nan 0.000 0.449 368 L N 0.580 121.863 121.223 0.100 0.000 2.353 368 L HA -0.160 4.180 4.340 -0.000 0.000 0.220 368 L C 2.663 179.573 176.870 0.066 0.000 1.133 368 L CA 1.305 56.198 54.840 0.088 0.000 0.798 368 L CB -0.483 41.641 42.059 0.109 0.000 0.922 368 L HN 0.600 nan 8.230 nan 0.000 0.445 369 S N -0.666 115.069 115.700 0.059 0.000 2.515 369 S HA 0.049 4.519 4.470 -0.000 0.000 0.231 369 S C 1.640 176.257 174.600 0.028 0.000 0.987 369 S CA 0.474 58.697 58.200 0.037 0.000 0.936 369 S CB 0.065 63.281 63.200 0.027 0.000 0.766 369 S HN 0.549 nan 8.310 nan 0.000 0.528 370 G N 0.908 109.731 108.800 0.038 0.000 2.143 370 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.249 370 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.249 370 G C -0.068 174.843 174.900 0.018 0.000 0.981 370 G CA 0.207 45.324 45.100 0.028 0.000 0.665 370 G HN 0.504 nan 8.290 nan 0.000 0.528 371 K N 0.302 120.714 120.400 0.020 0.000 2.098 371 K HA 0.532 4.852 4.320 -0.000 0.000 0.258 371 K C -2.544 174.083 176.600 0.045 0.000 0.973 371 K CA -2.183 54.102 56.287 -0.003 0.000 0.898 371 K CB 0.895 33.377 32.500 -0.029 0.000 1.057 371 K HN -0.010 nan 8.250 nan 0.000 0.447 372 P HA 0.101 nan 4.420 nan 0.000 0.267 372 P C -0.822 176.570 177.300 0.153 0.000 1.205 372 P CA -0.121 63.059 63.100 0.133 0.000 0.765 372 P CB 0.581 32.407 31.700 0.211 0.000 0.828 373 V N 4.954 124.972 119.914 0.174 0.000 2.789 373 V HA 0.529 4.649 4.120 -0.000 0.000 0.311 373 V C -0.183 175.971 176.094 0.100 0.000 1.073 373 V CA -0.677 61.685 62.300 0.103 0.000 0.921 373 V CB 2.371 34.212 31.823 0.031 0.000 1.009 373 V HN 0.455 nan 8.190 nan 0.000 0.426 374 I N 2.598 123.159 120.570 -0.016 0.000 2.582 374 I HA 0.749 4.918 4.170 -0.000 0.000 0.292 374 I C -0.923 175.089 176.117 -0.175 0.000 1.066 374 I CA -0.271 60.998 61.300 -0.052 0.000 1.053 374 I CB 2.243 40.208 38.000 -0.058 0.000 1.241 374 I HN 0.853 nan 8.210 nan 0.000 0.421 375 E N 3.722 123.815 120.200 -0.179 0.000 2.339 375 E HA 0.616 4.965 4.350 -0.000 0.000 0.262 375 E C -0.516 175.963 176.600 -0.202 0.000 0.934 375 E CA -0.320 55.943 56.400 -0.228 0.000 0.802 375 E CB 1.926 31.476 29.700 -0.250 0.000 1.275 375 E HN 0.532 nan 8.360 nan 0.000 0.427 376 S N 0.646 116.224 115.700 -0.203 0.000 3.808 376 S HA -0.128 4.342 4.470 -0.000 0.000 0.312 376 S C 0.471 174.950 174.600 -0.202 0.000 1.134 376 S CA 0.732 58.834 58.200 -0.163 0.000 0.884 376 S CB -1.998 61.135 63.200 -0.113 0.000 0.918 376 S HN 0.568 nan 8.310 nan 0.000 0.523 377 L N 0.393 121.419 121.223 -0.328 0.000 2.611 377 L HA 0.266 4.606 4.340 -0.000 0.000 0.229 377 L C 1.679 178.532 176.870 -0.030 0.000 1.137 377 L CA 0.344 54.979 54.840 -0.341 0.000 0.901 377 L CB -0.420 41.144 42.059 -0.825 0.000 1.098 377 L HN 0.503 nan 8.230 nan 0.000 0.456 378 G N 0.129 108.952 108.800 0.037 0.000 2.516 378 G HA2 0.424 4.383 3.960 -0.000 0.000 0.276 378 G HA3 0.424 4.383 3.960 -0.000 0.000 0.276 378 G C -0.136 174.814 174.900 0.084 0.000 1.390 378 G CA -0.680 44.509 45.100 0.149 0.000 1.050 378 G HN -0.026 nan 8.290 nan 0.000 0.519 379 L N 1.916 123.185 121.223 0.078 0.000 2.397 379 L HA 0.261 4.600 4.340 -0.000 0.000 0.271 379 L C -1.685 175.221 176.870 0.060 0.000 1.148 379 L CA -1.551 53.337 54.840 0.080 0.000 0.825 379 L CB 1.381 43.490 42.059 0.083 0.000 1.117 379 L HN 0.321 nan 8.230 nan 0.000 0.456 380 P HA 0.196 nan 4.420 nan 0.000 0.276 380 P C -0.392 176.986 177.300 0.129 0.000 1.230 380 P CA 0.029 63.193 63.100 0.107 0.000 0.776 380 P CB 1.556 33.334 31.700 0.129 0.000 0.888 381 G N 1.467 110.363 108.800 0.161 0.000 2.815 381 G HA2 0.679 4.639 3.960 -0.000 0.000 0.305 381 G HA3 0.679 4.639 3.960 -0.000 0.000 0.305 381 G C -2.215 172.771 174.900 0.144 0.000 1.277 381 G CA -0.589 44.585 45.100 0.123 0.000 0.795 381 G HN 0.474 nan 8.290 nan 0.000 0.528 382 F N -1.665 118.064 119.950 -0.368 0.000 2.693 382 F HA 0.541 5.067 4.527 -0.000 0.000 0.309 382 F C 0.752 176.300 175.800 -0.421 0.000 1.129 382 F CA 0.748 58.452 58.000 -0.493 0.000 0.948 382 F CB 1.679 40.238 39.000 -0.735 0.000 1.315 382 F HN 1.751 nan 8.300 nan 0.000 0.447 383 G N 2.161 110.179 108.800 -1.302 0.000 2.225 383 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.254 383 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.254 383 G C -0.212 174.490 174.900 -0.331 0.000 0.988 383 G CA 0.193 44.851 45.100 -0.735 0.000 0.625 383 G HN 1.409 nan 8.290 nan 0.000 0.527 384 Y N -0.665 119.533 120.300 -0.170 0.000 2.497 384 Y HA 0.540 5.090 4.550 -0.000 0.000 0.334 384 Y C 1.198 177.117 175.900 0.033 0.000 1.199 384 Y CA -0.359 57.736 58.100 -0.009 0.000 1.425 384 Y CB 0.149 38.663 38.460 0.090 0.000 1.291 384 Y HN 0.472 nan 8.280 nan 0.000 0.562 385 H N 0.484 119.532 119.070 -0.037 0.000 2.826 385 H HA -0.159 4.397 4.556 -0.000 0.000 0.306 385 H C -0.214 175.010 175.328 -0.173 0.000 1.235 385 H CA 0.939 56.922 56.048 -0.108 0.000 1.150 385 H CB -1.302 28.435 29.762 -0.042 0.000 1.409 385 H HN 0.914 nan 8.280 nan 0.000 0.420 386 S N -1.308 114.325 115.700 -0.112 0.000 2.672 386 S HA 0.321 4.790 4.470 -0.000 0.000 0.271 386 S C 0.121 174.676 174.600 -0.074 0.000 1.171 386 S CA -0.748 57.381 58.200 -0.117 0.000 0.817 386 S CB 2.058 65.132 63.200 -0.210 0.000 1.150 386 S HN -0.030 nan 8.310 nan 0.000 0.478 387 D N 0.712 121.089 120.400 -0.039 0.000 2.339 387 D HA 0.280 4.920 4.640 -0.000 0.000 0.217 387 D C -0.132 176.199 176.300 0.051 0.000 1.050 387 D CA 0.365 54.371 54.000 0.009 0.000 0.856 387 D CB 0.087 40.894 40.800 0.012 0.000 0.922 387 D HN 0.390 nan 8.370 nan 0.000 0.518 388 K N 0.451 120.875 120.400 0.040 0.000 2.098 388 K HA 0.589 4.909 4.320 -0.000 0.000 0.261 388 K C -0.011 176.696 176.600 0.178 0.000 0.987 388 K CA -0.714 55.645 56.287 0.121 0.000 0.916 388 K CB 1.610 34.200 32.500 0.149 0.000 1.039 388 K HN -0.133 nan 8.250 nan 0.000 0.455 389 A N 2.030 125.013 122.820 0.272 0.000 2.548 389 A HA -0.037 4.282 4.320 -0.000 0.000 0.247 389 A C -0.007 177.823 177.584 0.410 0.000 1.067 389 A CA 0.199 52.444 52.037 0.347 0.000 0.757 389 A CB -0.134 19.102 19.000 0.393 0.000 0.996 389 A HN 0.776 nan 8.150 nan 0.000 0.504 390 E N 1.579 121.973 120.200 0.324 0.000 2.301 390 E HA 0.516 4.866 4.350 -0.000 0.000 0.275 390 E C -1.056 175.674 176.600 0.218 0.000 1.030 390 E CA -0.309 56.225 56.400 0.222 0.000 0.852 390 E CB 0.559 30.408 29.700 0.249 0.000 1.060 390 E HN 0.684 nan 8.360 nan 0.000 0.401 391 Y N 0.534 120.867 120.300 0.054 0.000 2.670 391 Y HA 0.573 5.123 4.550 -0.000 0.000 0.334 391 Y C -1.530 174.346 175.900 -0.040 0.000 1.185 391 Y CA -1.249 56.738 58.100 -0.190 0.000 1.053 391 Y CB 0.542 38.523 38.460 -0.798 0.000 1.298 391 Y HN 0.204 nan 8.280 nan 0.000 0.459 392 V N -1.002 119.051 119.914 0.233 0.000 2.864 392 V HA 0.565 4.685 4.120 -0.000 0.000 0.314 392 V C -1.072 175.158 176.094 0.225 0.000 1.073 392 V CA -0.779 61.639 62.300 0.197 0.000 0.956 392 V CB 1.895 33.788 31.823 0.117 0.000 1.023 392 V HN 0.863 nan 8.190 nan 0.000 0.435 393 D N 1.631 122.146 120.400 0.192 0.000 2.393 393 D HA 0.367 5.006 4.640 -0.000 0.000 0.232 393 D C 1.063 177.412 176.300 0.082 0.000 1.192 393 D CA -0.114 53.966 54.000 0.132 0.000 0.882 393 D CB 0.697 41.584 40.800 0.145 0.000 1.038 393 D HN 0.552 nan 8.370 nan 0.000 0.499 394 I N 2.034 122.630 120.570 0.043 0.000 2.208 394 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 394 I C 2.229 178.363 176.117 0.029 0.000 1.097 394 I CA 1.174 62.493 61.300 0.032 0.000 1.363 394 I CB -0.288 37.718 38.000 0.011 0.000 1.051 394 I HN 0.405 nan 8.210 nan 0.000 0.413 395 S N 1.075 116.791 115.700 0.027 0.000 2.469 395 S HA -0.060 4.410 4.470 -0.000 0.000 0.238 395 S C 1.879 176.503 174.600 0.039 0.000 0.998 395 S CA 0.806 59.020 58.200 0.024 0.000 0.957 395 S CB -0.344 62.869 63.200 0.021 0.000 0.764 395 S HN 0.438 nan 8.310 nan 0.000 0.514 396 A N 0.871 123.731 122.820 0.067 0.000 2.275 396 A HA 0.441 4.761 4.320 -0.000 0.000 0.212 396 A C 1.819 179.466 177.584 0.105 0.000 1.201 396 A CA -0.094 52.006 52.037 0.105 0.000 0.843 396 A CB -0.570 18.526 19.000 0.159 0.000 0.873 396 A HN 0.536 nan 8.150 nan 0.000 0.492 397 I N 0.463 121.070 120.570 0.062 0.000 2.118 397 I HA -0.207 3.962 4.170 -0.000 0.000 0.241 397 I C -0.505 175.627 176.117 0.025 0.000 1.070 397 I CA 1.652 62.979 61.300 0.045 0.000 1.327 397 I CB -1.184 36.820 38.000 0.007 0.000 1.034 397 I HN 0.190 nan 8.210 nan 0.000 0.405 398 P HA -0.203 nan 4.420 nan 0.000 0.214 398 P C 1.298 178.568 177.300 -0.049 0.000 1.163 398 P CA 1.701 64.716 63.100 -0.141 0.000 0.889 398 P CB -0.213 31.305 31.700 -0.303 0.000 0.790 399 R N -0.861 119.653 120.500 0.024 0.000 2.120 399 R HA -0.024 4.316 4.340 -0.000 0.000 0.234 399 R C 2.106 178.619 176.300 0.354 0.000 1.123 399 R CA 0.992 57.168 56.100 0.126 0.000 0.975 399 R CB -0.726 29.499 30.300 -0.125 0.000 0.866 399 R HN 0.044 nan 8.270 nan 0.000 0.446 400 R N 1.314 122.014 120.500 0.333 0.000 2.066 400 R HA 0.030 4.370 4.340 -0.000 0.000 0.232 400 R C 2.396 178.845 176.300 0.250 0.000 1.131 400 R CA 1.185 57.487 56.100 0.337 0.000 0.955 400 R CB -0.689 29.753 30.300 0.236 0.000 0.851 400 R HN 0.333 nan 8.270 nan 0.000 0.432 401 L N -0.576 120.752 121.223 0.176 0.000 2.083 401 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 401 L C 2.447 179.389 176.870 0.120 0.000 1.083 401 L CA 1.328 56.242 54.840 0.123 0.000 0.752 401 L CB -0.646 41.452 42.059 0.066 0.000 0.899 401 L HN 0.135 nan 8.230 nan 0.000 0.433 402 Y N 0.594 120.922 120.300 0.047 0.000 2.070 402 Y HA -0.370 4.180 4.550 -0.000 0.000 0.280 402 Y C 2.806 178.747 175.900 0.069 0.000 1.148 402 Y CA 2.188 60.317 58.100 0.048 0.000 1.125 402 Y CB -0.180 38.351 38.460 0.118 0.000 0.975 402 Y HN 0.052 nan 8.280 nan 0.000 0.492 403 M N -0.077 119.720 119.600 0.327 0.000 2.108 403 M HA -0.216 4.264 4.480 -0.000 0.000 0.261 403 M C 2.245 178.593 176.300 0.079 0.000 1.066 403 M CA 2.241 57.702 55.300 0.268 0.000 1.107 403 M CB -0.368 32.494 32.600 0.436 0.000 1.356 403 M HN 0.393 nan 8.290 nan 0.000 0.406 404 A N 0.406 123.288 122.820 0.103 0.000 1.865 404 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 404 A C 2.365 179.939 177.584 -0.017 0.000 1.191 404 A CA 2.180 54.277 52.037 0.101 0.000 0.623 404 A CB -1.389 17.742 19.000 0.217 0.000 0.826 404 A HN 0.695 nan 8.150 nan 0.000 0.444 405 A N -0.361 122.401 122.820 -0.097 0.000 1.865 405 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 405 A C 2.238 179.636 177.584 -0.310 0.000 1.191 405 A CA 1.691 53.610 52.037 -0.197 0.000 0.623 405 A CB -0.532 18.313 19.000 -0.258 0.000 0.826 405 A HN 0.446 nan 8.150 nan 0.000 0.444 406 R N -0.587 119.616 120.500 -0.494 0.000 2.091 406 R HA -0.071 4.269 4.340 -0.000 0.000 0.238 406 R C 2.162 178.114 176.300 -0.580 0.000 1.136 406 R CA 1.253 56.906 56.100 -0.744 0.000 0.959 406 R CB -1.068 28.459 30.300 -1.288 0.000 0.856 406 R HN 0.589 nan 8.270 nan 0.000 0.437 407 L N 0.448 121.495 121.223 -0.294 0.000 1.994 407 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 407 L C 2.498 179.322 176.870 -0.077 0.000 1.071 407 L CA 1.281 56.099 54.840 -0.037 0.000 0.745 407 L CB -0.348 41.739 42.059 0.046 0.000 0.892 407 L HN 0.114 nan 8.230 nan 0.000 0.431 408 I N -0.851 119.672 120.570 -0.079 0.000 2.163 408 I HA -0.374 3.795 4.170 -0.000 0.000 0.243 408 I C 2.605 178.692 176.117 -0.051 0.000 1.085 408 I CA 1.505 62.770 61.300 -0.059 0.000 1.347 408 I CB -0.235 37.730 38.000 -0.058 0.000 1.044 408 I HN 0.295 nan 8.210 nan 0.000 0.408 409 M N 0.063 119.611 119.600 -0.087 0.000 2.065 409 M HA -0.253 4.227 4.480 -0.000 0.000 0.259 409 M C 2.127 178.411 176.300 -0.027 0.000 1.069 409 M CA 2.049 57.321 55.300 -0.047 0.000 1.110 409 M CB -0.654 31.876 32.600 -0.117 0.000 1.328 409 M HN 0.236 nan 8.290 nan 0.000 0.405 410 D N 0.793 121.152 120.400 -0.069 0.000 2.092 410 D HA -0.149 4.490 4.640 -0.000 0.000 0.193 410 D C 1.874 178.164 176.300 -0.016 0.000 0.994 410 D CA 1.606 55.600 54.000 -0.011 0.000 0.828 410 D CB -0.229 40.611 40.800 0.067 0.000 0.963 410 D HN 0.312 nan 8.370 nan 0.000 0.450 411 L N -0.251 120.925 121.223 -0.078 0.000 2.141 411 L HA 0.053 4.392 4.340 -0.000 0.000 0.209 411 L C 2.634 179.527 176.870 0.038 0.000 1.094 411 L CA 1.062 55.806 54.840 -0.160 0.000 0.763 411 L CB -0.683 41.135 42.059 -0.402 0.000 0.908 411 L HN 0.162 nan 8.230 nan 0.000 0.437 412 G N -0.108 108.737 108.800 0.075 0.000 2.422 412 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.218 412 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.218 412 G C 0.988 175.986 174.900 0.164 0.000 1.146 412 G CA 0.709 45.913 45.100 0.173 0.000 0.769 412 G HN 0.446 nan 8.290 nan 0.000 0.547 413 A N 0.075 122.961 122.820 0.110 0.000 2.710 413 A HA 0.708 5.028 4.320 -0.000 0.000 0.253 413 A C 1.378 179.014 177.584 0.087 0.000 1.658 413 A CA 0.272 52.359 52.037 0.084 0.000 0.851 413 A CB -0.627 18.409 19.000 0.060 0.000 1.658 413 A HN 0.753 nan 8.150 nan 0.000 0.585 414 G N 0.000 108.842 108.800 0.069 0.000 5.446 414 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 414 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 414 G CA 0.000 45.144 45.100 0.073 0.000 0.502 414 G HN 0.000 nan 8.290 nan 0.000 0.925