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 1uum_1_B DATA FIRST_RESID 38 DATA SEQUENCE YAEYLMPGLQ RLLDPESAHR LAVRVTSLGL LPRATFQDSD MLEVKVLGHK DATA SEQUENCE FRNPVGIAAG FDKNGEAVDG LYKLGFGFVE VGSVTPQPQE GNPRPRVFRL DATA SEQUENCE PEDQAVINRY GFNSHGLSVV EHRLRARQQK QAQLTADGLP LGINLGKNKT DATA SEQUENCE SEDAAADYAE GVRTLGPLAD YLVVNVSSXX XXXXXXXQGK TELRHLLSKV DATA SEQUENCE LQERDALKGT RKPAVLVKIA PDLTAQDKED IASVARELGI DGLIVTNTTV DATA SEQUENCE SRPVGLQGAL RSETGGLSGK PLRDLSTQTI REMYALTQGR IPIIGVGGVS DATA SEQUENCE SGQDALEKIQ AGASLVQLYT ALIFLGPPVV VRVKRELEAL LKERGFTTVT DATA SEQUENCE DAIGADHRR 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 38 Y HA 0.000 nan 4.550 nan 0.000 0.201 38 Y C 0.000 175.991 175.900 0.151 0.000 1.272 38 Y CA 0.000 58.206 58.100 0.177 0.000 1.940 38 Y CB 0.000 38.551 38.460 0.152 0.000 1.050 39 A N 1.493 124.461 122.820 0.246 0.000 1.848 39 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 39 A C 1.311 178.971 177.584 0.126 0.000 1.220 39 A CA 1.976 54.102 52.037 0.148 0.000 0.645 39 A CB -0.957 18.110 19.000 0.111 0.000 0.842 39 A HN 0.526 nan 8.150 nan 0.000 0.451 40 E N -2.840 117.436 120.200 0.126 0.000 2.410 40 E HA 0.280 4.630 4.350 -0.000 0.000 0.255 40 E C 0.480 177.204 176.600 0.206 0.000 1.194 40 E CA 0.023 56.493 56.400 0.116 0.000 0.955 40 E CB 0.196 29.951 29.700 0.092 0.000 0.988 40 E HN 1.096 nan 8.360 nan 0.000 0.461 41 Y N -0.411 119.895 120.300 0.010 0.000 2.732 41 Y HA -0.420 4.130 4.550 -0.000 0.000 0.478 41 Y C 0.804 176.716 175.900 0.019 0.000 1.224 41 Y CA 2.025 60.126 58.100 0.001 0.000 2.687 41 Y CB -1.562 36.879 38.460 -0.031 0.000 1.030 41 Y HN 0.523 nan 8.280 nan 0.000 0.559 42 L N -0.428 120.537 121.223 -0.431 0.000 2.049 42 L HA -0.120 4.220 4.340 -0.000 0.000 0.203 42 L C 2.483 179.242 176.870 -0.185 0.000 1.074 42 L CA 1.712 56.273 54.840 -0.464 0.000 0.749 42 L CB -0.443 41.479 42.059 -0.228 0.000 0.907 42 L HN 0.542 nan 8.230 nan 0.000 0.439 43 M N 0.301 119.861 119.600 -0.068 0.000 2.108 43 M HA -0.131 4.349 4.480 -0.000 0.000 0.261 43 M C -0.678 175.607 176.300 -0.025 0.000 1.066 43 M CA 2.179 57.465 55.300 -0.022 0.000 1.107 43 M CB -1.228 31.383 32.600 0.019 0.000 1.356 43 M HN -0.069 nan 8.290 nan 0.000 0.406 44 P HA -0.053 nan 4.420 nan 0.000 0.216 44 P C 1.420 178.704 177.300 -0.027 0.000 1.150 44 P CA 1.850 64.944 63.100 -0.011 0.000 0.837 44 P CB -0.424 31.281 31.700 0.009 0.000 0.786 45 G N -0.044 108.717 108.800 -0.065 0.000 2.414 45 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 45 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 45 G C 1.488 176.361 174.900 -0.046 0.000 1.188 45 G CA 0.527 45.589 45.100 -0.065 0.000 0.783 45 G HN 0.198 nan 8.290 nan 0.000 0.537 46 L N 0.298 121.489 121.223 -0.053 0.000 2.043 46 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 46 L C 2.999 179.860 176.870 -0.015 0.000 1.075 46 L CA 1.829 56.650 54.840 -0.031 0.000 0.752 46 L CB -0.529 41.514 42.059 -0.026 0.000 0.891 46 L HN 0.374 nan 8.230 nan 0.000 0.432 47 Q N 0.460 120.252 119.800 -0.013 0.000 2.077 47 Q HA -0.292 4.048 4.340 -0.000 0.000 0.206 47 Q C 2.355 178.348 176.000 -0.011 0.000 0.989 47 Q CA 1.946 57.743 55.803 -0.010 0.000 0.853 47 Q CB -0.039 28.689 28.738 -0.015 0.000 0.907 47 Q HN 0.335 nan 8.270 nan 0.000 0.418 48 R N -0.288 120.208 120.500 -0.007 0.000 2.148 48 R HA -0.007 4.333 4.340 -0.000 0.000 0.227 48 R C 1.877 178.178 176.300 0.002 0.000 1.103 48 R CA 0.820 56.921 56.100 0.002 0.000 0.983 48 R CB 0.060 30.364 30.300 0.007 0.000 0.874 48 R HN 0.318 nan 8.270 nan 0.000 0.451 49 L N 0.329 121.550 121.223 -0.004 0.000 2.592 49 L HA 0.192 4.532 4.340 -0.000 0.000 0.227 49 L C 0.045 176.914 176.870 -0.003 0.000 1.127 49 L CA -0.017 54.821 54.840 -0.003 0.000 0.884 49 L CB 0.174 42.228 42.059 -0.008 0.000 1.065 49 L HN 0.071 nan 8.230 nan 0.000 0.457 50 L N -0.396 120.825 121.223 -0.003 0.000 2.319 50 L HA 0.345 4.685 4.340 -0.000 0.000 0.267 50 L C -0.368 176.498 176.870 -0.007 0.000 1.011 50 L CA -1.058 53.779 54.840 -0.004 0.000 0.818 50 L CB 1.841 43.900 42.059 -0.000 0.000 1.316 50 L HN 0.064 nan 8.230 nan 0.000 0.432 51 D N 1.161 121.553 120.400 -0.013 0.000 2.362 51 D HA 0.071 4.711 4.640 -0.000 0.000 0.242 51 D C -2.061 174.219 176.300 -0.034 0.000 1.132 51 D CA -1.411 52.572 54.000 -0.029 0.000 0.907 51 D CB 1.300 42.074 40.800 -0.044 0.000 1.195 51 D HN 0.248 nan 8.370 nan 0.000 0.429 52 P HA -0.252 nan 4.420 nan 0.000 0.216 52 P C 1.302 178.603 177.300 0.001 0.000 1.154 52 P CA 1.496 64.562 63.100 -0.056 0.000 0.865 52 P CB 0.230 31.864 31.700 -0.110 0.000 0.789 53 E N -0.107 120.075 120.200 -0.031 0.000 2.051 53 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 53 E C 2.150 178.813 176.600 0.105 0.000 0.991 53 E CA 1.390 57.839 56.400 0.081 0.000 0.799 53 E CB -0.295 29.408 29.700 0.005 0.000 0.748 53 E HN 0.076 nan 8.360 nan 0.000 0.449 54 S N 0.379 116.102 115.700 0.037 0.000 2.370 54 S HA -0.192 4.278 4.470 -0.000 0.000 0.226 54 S C 2.038 176.664 174.600 0.044 0.000 1.033 54 S CA 1.062 59.278 58.200 0.026 0.000 1.011 54 S CB -0.336 62.867 63.200 0.006 0.000 0.852 54 S HN 0.504 nan 8.310 nan 0.000 0.457 55 A N 1.279 124.132 122.820 0.056 0.000 1.933 55 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 55 A C 1.924 179.597 177.584 0.148 0.000 1.175 55 A CA 2.049 54.128 52.037 0.070 0.000 0.628 55 A CB -0.919 18.105 19.000 0.039 0.000 0.814 55 A HN 0.598 nan 8.150 nan 0.000 0.444 56 H N 0.444 119.545 119.070 0.052 0.000 2.293 56 H HA -0.048 4.508 4.556 -0.000 0.000 0.300 56 H C 2.150 177.463 175.328 -0.026 0.000 1.082 56 H CA 2.102 58.193 56.048 0.072 0.000 1.308 56 H CB -0.292 29.546 29.762 0.128 0.000 1.375 56 H HN 0.484 nan 8.280 nan 0.000 0.495 57 R N -0.477 119.967 120.500 -0.092 0.000 2.096 57 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 57 R C 2.416 178.654 176.300 -0.103 0.000 1.127 57 R CA 1.253 57.223 56.100 -0.216 0.000 0.968 57 R CB -0.447 29.768 30.300 -0.141 0.000 0.861 57 R HN 0.274 nan 8.270 nan 0.000 0.440 58 L N 1.013 122.226 121.223 -0.018 0.000 2.056 58 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 58 L C 2.308 179.201 176.870 0.037 0.000 1.078 58 L CA 1.776 56.620 54.840 0.006 0.000 0.749 58 L CB -0.608 41.464 42.059 0.022 0.000 0.901 58 L HN 0.128 nan 8.230 nan 0.000 0.433 59 A N -1.077 121.801 122.820 0.096 0.000 1.908 59 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 59 A C 2.268 179.961 177.584 0.183 0.000 1.181 59 A CA 2.077 54.234 52.037 0.200 0.000 0.627 59 A CB -1.131 18.100 19.000 0.386 0.000 0.818 59 A HN 0.304 nan 8.150 nan 0.000 0.445 60 V N 0.159 120.055 119.914 -0.031 0.000 2.343 60 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 60 V C 2.681 178.743 176.094 -0.053 0.000 1.051 60 V CA 2.216 64.412 62.300 -0.173 0.000 1.036 60 V CB -0.819 30.746 31.823 -0.430 0.000 0.654 60 V HN 0.525 nan 8.190 nan 0.000 0.451 61 R N -0.376 120.096 120.500 -0.048 0.000 2.070 61 R HA -0.122 4.218 4.340 -0.000 0.000 0.233 61 R C 2.284 178.593 176.300 0.016 0.000 1.137 61 R CA 1.537 57.625 56.100 -0.020 0.000 0.945 61 R CB -0.801 29.485 30.300 -0.022 0.000 0.845 61 R HN 0.399 nan 8.270 nan 0.000 0.430 62 V N 1.006 120.943 119.914 0.038 0.000 2.332 62 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 62 V C 2.235 178.370 176.094 0.069 0.000 1.055 62 V CA 2.258 64.590 62.300 0.054 0.000 1.038 62 V CB -0.623 31.239 31.823 0.066 0.000 0.651 62 V HN 0.450 nan 8.190 nan 0.000 0.450 63 T N 0.080 114.693 114.554 0.100 0.000 2.777 63 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 63 T C 2.103 176.851 174.700 0.079 0.000 1.040 63 T CA 1.774 63.943 62.100 0.116 0.000 1.141 63 T CB -0.350 68.643 68.868 0.208 0.000 0.868 63 T HN 0.728 nan 8.240 nan 0.000 0.444 64 S N 1.932 117.664 115.700 0.053 0.000 2.402 64 S HA 0.033 4.503 4.470 -0.000 0.000 0.229 64 S C 1.945 176.564 174.600 0.032 0.000 1.021 64 S CA 0.724 58.943 58.200 0.031 0.000 0.974 64 S CB -0.807 62.396 63.200 0.004 0.000 0.800 64 S HN 0.449 nan 8.310 nan 0.000 0.484 65 L N 1.394 122.635 121.223 0.030 0.000 2.610 65 L HA 0.216 4.556 4.340 -0.000 0.000 0.232 65 L C 1.746 178.637 176.870 0.035 0.000 1.149 65 L CA 0.319 55.175 54.840 0.027 0.000 0.872 65 L CB -1.101 40.971 42.059 0.021 0.000 0.992 65 L HN 0.617 nan 8.230 nan 0.000 0.447 66 G N 0.467 109.295 108.800 0.046 0.000 2.305 66 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.287 66 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.287 66 G C 0.748 175.678 174.900 0.050 0.000 1.036 66 G CA 0.290 45.421 45.100 0.052 0.000 0.887 66 G HN 0.387 nan 8.290 nan 0.000 0.505 67 L N -1.562 119.692 121.223 0.052 0.000 2.418 67 L HA 0.195 4.535 4.340 -0.000 0.000 0.218 67 L C 1.194 178.102 176.870 0.064 0.000 1.125 67 L CA 0.207 55.080 54.840 0.055 0.000 0.835 67 L CB -0.204 41.887 42.059 0.052 0.000 0.953 67 L HN 0.216 nan 8.230 nan 0.000 0.454 68 L N -0.291 120.969 121.223 0.062 0.000 2.375 68 L HA 0.323 4.663 4.340 -0.000 0.000 0.271 68 L C -2.061 174.841 176.870 0.053 0.000 1.107 68 L CA -1.537 53.338 54.840 0.058 0.000 0.806 68 L CB -0.712 41.379 42.059 0.052 0.000 1.146 68 L HN -0.261 nan 8.230 nan 0.000 0.447 69 P HA 0.113 nan 4.420 nan 0.000 0.265 69 P C -0.586 176.737 177.300 0.039 0.000 1.193 69 P CA -0.375 62.752 63.100 0.045 0.000 0.765 69 P CB 0.421 32.146 31.700 0.041 0.000 0.823 70 R N 2.776 123.302 120.500 0.043 0.000 2.442 70 R HA 0.422 4.762 4.340 -0.000 0.000 0.291 70 R C -0.146 176.180 176.300 0.044 0.000 1.069 70 R CA -0.381 55.747 56.100 0.047 0.000 1.022 70 R CB 0.186 30.517 30.300 0.050 0.000 0.976 70 R HN 0.546 nan 8.270 nan 0.000 0.443 71 A N 3.584 126.430 122.820 0.043 0.000 2.520 71 A HA 0.059 4.379 4.320 -0.000 0.000 0.245 71 A C 0.711 178.345 177.584 0.082 0.000 1.072 71 A CA 0.061 52.130 52.037 0.053 0.000 0.761 71 A CB 0.486 19.511 19.000 0.042 0.000 1.004 71 A HN 0.942 nan 8.150 nan 0.000 0.499 72 T N 2.464 117.074 114.554 0.094 0.000 3.044 72 T HA 0.063 4.413 4.350 -0.000 0.000 0.255 72 T C 0.496 175.260 174.700 0.106 0.000 1.073 72 T CA 0.147 62.296 62.100 0.081 0.000 1.125 72 T CB -0.293 68.611 68.868 0.061 0.000 0.908 72 T HN 0.544 nan 8.240 nan 0.000 0.480 73 F N 3.336 123.284 119.950 -0.003 0.000 2.604 73 F HA 0.061 4.588 4.527 -0.000 0.000 0.393 73 F C 0.354 176.158 175.800 0.007 0.000 1.043 73 F CA -0.245 57.754 58.000 -0.001 0.000 1.227 73 F CB 0.249 39.242 39.000 -0.010 0.000 1.016 73 F HN 0.011 nan 8.300 nan 0.000 0.556 74 Q N 4.645 124.111 119.800 -0.557 0.000 2.290 74 Q HA 0.214 4.554 4.340 -0.000 0.000 0.259 74 Q C -0.994 174.685 176.000 -0.535 0.000 0.941 74 Q CA -0.678 54.903 55.803 -0.370 0.000 0.912 74 Q CB 0.976 29.563 28.738 -0.251 0.000 1.244 74 Q HN 0.471 nan 8.270 nan 0.000 0.441 75 D N 1.765 122.076 120.400 -0.148 0.000 2.382 75 D HA 0.026 4.666 4.640 -0.000 0.000 0.259 75 D C -0.083 176.188 176.300 -0.047 0.000 1.224 75 D CA 0.146 54.148 54.000 0.004 0.000 0.894 75 D CB 0.667 41.544 40.800 0.128 0.000 1.127 75 D HN 0.520 nan 8.370 nan 0.000 0.487 76 S N 1.757 117.429 115.700 -0.047 0.000 2.603 76 S HA 0.087 4.557 4.470 -0.000 0.000 0.268 76 S C 0.906 175.520 174.600 0.023 0.000 1.317 76 S CA -0.706 57.477 58.200 -0.028 0.000 1.012 76 S CB 1.420 64.607 63.200 -0.021 0.000 0.926 76 S HN 0.195 nan 8.310 nan 0.000 0.539 77 D N 1.197 121.607 120.400 0.017 0.000 2.182 77 D HA -0.164 4.476 4.640 -0.000 0.000 0.201 77 D C 1.823 178.150 176.300 0.046 0.000 0.986 77 D CA 1.816 55.834 54.000 0.030 0.000 0.847 77 D CB -0.424 40.388 40.800 0.021 0.000 0.942 77 D HN 0.836 nan 8.370 nan 0.000 0.467 78 M N -1.403 118.226 119.600 0.049 0.000 2.630 78 M HA 0.030 4.510 4.480 -0.000 0.000 0.254 78 M C 1.208 177.551 176.300 0.071 0.000 1.092 78 M CA 1.132 56.468 55.300 0.060 0.000 1.087 78 M CB -0.027 32.612 32.600 0.065 0.000 1.453 78 M HN -0.092 nan 8.290 nan 0.000 0.509 79 L N 0.374 121.648 121.223 0.085 0.000 2.585 79 L HA 0.269 4.609 4.340 -0.000 0.000 0.226 79 L C 0.899 177.832 176.870 0.106 0.000 1.113 79 L CA -0.115 54.787 54.840 0.104 0.000 0.876 79 L CB -0.104 42.044 42.059 0.148 0.000 1.072 79 L HN 0.426 nan 8.230 nan 0.000 0.468 80 E N 1.167 121.424 120.200 0.094 0.000 2.360 80 E HA 0.225 4.575 4.350 -0.000 0.000 0.269 80 E C -1.158 175.497 176.600 0.092 0.000 1.022 80 E CA -0.135 56.329 56.400 0.106 0.000 0.887 80 E CB 1.126 30.877 29.700 0.085 0.000 0.990 80 E HN -0.140 nan 8.360 nan 0.000 0.426 81 V N 5.357 125.346 119.914 0.126 0.000 2.577 81 V HA 0.258 4.378 4.120 -0.000 0.000 0.303 81 V C -0.630 175.561 176.094 0.161 0.000 1.042 81 V CA -0.848 61.498 62.300 0.077 0.000 0.872 81 V CB 1.844 33.645 31.823 -0.037 0.000 0.998 81 V HN 0.639 nan 8.190 nan 0.000 0.423 82 K N 3.741 124.204 120.400 0.105 0.000 2.292 82 K HA 0.770 5.090 4.320 -0.000 0.000 0.270 82 K C -1.010 175.642 176.600 0.087 0.000 1.062 82 K CA -0.327 56.038 56.287 0.130 0.000 0.916 82 K CB 2.009 34.552 32.500 0.072 0.000 1.166 82 K HN 0.421 nan 8.250 nan 0.000 0.458 83 V N 4.003 124.004 119.914 0.145 0.000 3.242 83 V HA 0.254 4.374 4.120 -0.000 0.000 0.298 83 V C -0.536 175.649 176.094 0.152 0.000 1.352 83 V CA -0.800 61.528 62.300 0.046 0.000 1.052 83 V CB 1.524 33.271 31.823 -0.126 0.000 1.101 83 V HN 0.890 nan 8.190 nan 0.000 0.446 84 L N 4.160 125.424 121.223 0.067 0.000 4.001 84 L HA -0.204 4.136 4.340 -0.000 0.000 0.413 84 L C 1.320 178.297 176.870 0.179 0.000 1.185 84 L CA 0.937 55.848 54.840 0.118 0.000 0.963 84 L CB -1.798 40.339 42.059 0.129 0.000 1.976 84 L HN 1.687 nan 8.230 nan 0.000 0.939 85 G N -1.803 107.036 108.800 0.064 0.000 2.162 85 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 85 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 85 G C 0.246 174.952 174.900 -0.323 0.000 0.976 85 G CA 0.643 45.683 45.100 -0.100 0.000 0.655 85 G HN 0.627 nan 8.290 nan 0.000 0.533 86 H N -0.853 118.269 119.070 0.087 0.000 2.906 86 H HA 0.608 5.164 4.556 -0.000 0.000 0.337 86 H C -0.397 174.947 175.328 0.027 0.000 1.257 86 H CA -0.584 55.459 56.048 -0.008 0.000 1.192 86 H CB 1.846 31.510 29.762 -0.163 0.000 1.912 86 H HN 0.181 nan 8.280 nan 0.000 0.573 87 K N 1.308 121.722 120.400 0.024 0.000 2.323 87 K HA 0.346 4.666 4.320 -0.000 0.000 0.259 87 K C -1.635 174.902 176.600 -0.105 0.000 0.947 87 K CA -0.481 55.839 56.287 0.054 0.000 0.819 87 K CB 0.718 33.232 32.500 0.024 0.000 1.109 87 K HN 0.200 nan 8.250 nan 0.000 0.429 88 F N 3.971 123.935 119.950 0.025 0.000 2.375 88 F HA 0.415 4.942 4.527 -0.000 0.000 0.361 88 F C 1.437 177.278 175.800 0.069 0.000 1.117 88 F CA -0.899 57.122 58.000 0.035 0.000 1.037 88 F CB 1.464 40.431 39.000 -0.054 0.000 1.192 88 F HN 0.544 nan 8.300 nan 0.000 0.452 89 R N 1.595 122.215 120.500 0.199 0.000 2.119 89 R HA -0.195 4.145 4.340 -0.000 0.000 0.246 89 R C -0.005 176.416 176.300 0.202 0.000 1.146 89 R CA 1.652 57.849 56.100 0.162 0.000 0.962 89 R CB -0.362 30.016 30.300 0.129 0.000 0.863 89 R HN 0.815 nan 8.270 nan 0.000 0.442 90 N N -2.070 116.796 118.700 0.276 0.000 2.416 90 N HA 0.160 4.900 4.740 -0.000 0.000 0.276 90 N C -2.650 173.057 175.510 0.328 0.000 1.261 90 N CA -1.587 51.622 53.050 0.264 0.000 0.790 90 N CB 2.021 40.662 38.487 0.257 0.000 1.554 90 N HN -0.320 nan 8.380 nan 0.000 0.481 91 P HA 0.109 nan 4.420 nan 0.000 0.257 91 P C -0.767 176.770 177.300 0.396 0.000 1.325 91 P CA 0.091 63.335 63.100 0.239 0.000 0.850 91 P CB 0.219 31.971 31.700 0.087 0.000 1.324 92 V N 0.469 120.615 119.914 0.388 0.000 2.328 92 V HA 0.615 4.735 4.120 -0.000 0.000 0.278 92 V C 0.921 177.153 176.094 0.230 0.000 1.021 92 V CA -0.422 62.047 62.300 0.281 0.000 0.838 92 V CB 1.136 33.048 31.823 0.149 0.000 0.999 92 V HN 0.110 nan 8.190 nan 0.000 0.447 93 G N 3.337 111.969 108.800 -0.280 0.000 2.597 93 G HA2 0.700 4.660 3.960 -0.000 0.000 0.317 93 G HA3 0.700 4.660 3.960 -0.000 0.000 0.317 93 G C -1.197 173.275 174.900 -0.714 0.000 1.230 93 G CA -0.782 43.724 45.100 -0.991 0.000 0.996 93 G HN 0.581 nan 8.290 nan 0.000 0.490 94 I N 1.024 120.902 120.570 -1.154 0.000 2.315 94 I HA 0.644 4.814 4.170 -0.000 0.000 0.291 94 I C 0.787 176.543 176.117 -0.602 0.000 1.006 94 I CA -0.643 59.940 61.300 -1.196 0.000 1.265 94 I CB 0.780 37.801 38.000 -1.631 0.000 1.387 94 I HN 0.682 nan 8.210 nan 0.000 0.475 95 A N 6.169 128.779 122.820 -0.351 0.000 2.448 95 A HA 0.638 4.958 4.320 -0.000 0.000 0.239 95 A C 0.556 178.081 177.584 -0.097 0.000 1.080 95 A CA 0.067 52.033 52.037 -0.118 0.000 0.779 95 A CB -0.240 18.801 19.000 0.069 0.000 1.026 95 A HN 1.150 nan 8.150 nan 0.000 0.499 96 A N -0.307 122.525 122.820 0.020 0.000 2.483 96 A HA 0.491 4.811 4.320 -0.000 0.000 0.238 96 A C 1.574 179.226 177.584 0.113 0.000 1.070 96 A CA 0.859 52.918 52.037 0.037 0.000 0.770 96 A CB -0.544 18.508 19.000 0.086 0.000 1.008 96 A HN 2.739 nan 8.150 nan 0.000 0.497 97 G N -0.155 108.690 108.800 0.076 0.000 2.232 97 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.226 97 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.226 97 G C 0.727 175.713 174.900 0.142 0.000 0.996 97 G CA 0.902 46.120 45.100 0.197 0.000 0.626 97 G HN 1.328 nan 8.290 nan 0.000 0.509 98 F N 1.873 121.593 119.950 -0.384 0.000 2.164 98 F HA 0.399 4.926 4.527 -0.000 0.000 0.287 98 F C 0.929 176.674 175.800 -0.093 0.000 1.086 98 F CA 1.374 59.093 58.000 -0.469 0.000 1.249 98 F CB 0.348 38.817 39.000 -0.886 0.000 1.059 98 F HN 0.047 nan 8.300 nan 0.000 0.490 99 D N 0.626 120.878 120.400 -0.247 0.000 2.505 99 D HA 0.159 4.799 4.640 -0.000 0.000 0.242 99 D C 0.688 176.849 176.300 -0.232 0.000 1.136 99 D CA 0.005 53.827 54.000 -0.298 0.000 0.954 99 D CB 0.418 41.123 40.800 -0.157 0.000 1.002 99 D HN 0.210 nan 8.370 nan 0.000 0.512 100 K N 0.854 121.096 120.400 -0.264 0.000 2.148 100 K HA 0.010 4.330 4.320 -0.000 0.000 0.204 100 K C 0.727 177.168 176.600 -0.265 0.000 1.050 100 K CA 0.718 56.865 56.287 -0.234 0.000 0.942 100 K CB 0.291 32.637 32.500 -0.257 0.000 0.724 100 K HN 0.259 nan 8.250 nan 0.000 0.446 101 N N -0.168 118.331 118.700 -0.334 0.000 2.238 101 N HA 0.061 4.801 4.740 -0.000 0.000 0.222 101 N C 0.160 175.567 175.510 -0.170 0.000 1.133 101 N CA 0.528 53.394 53.050 -0.308 0.000 0.854 101 N CB 1.478 39.594 38.487 -0.617 0.000 1.041 101 N HN 0.243 nan 8.380 nan 0.000 0.510 102 G N 1.729 110.434 108.800 -0.157 0.000 2.295 102 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.287 102 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.287 102 G C 0.583 175.437 174.900 -0.077 0.000 1.055 102 G CA 0.364 45.400 45.100 -0.106 0.000 0.922 102 G HN 0.449 nan 8.290 nan 0.000 0.503 103 E N -0.778 119.362 120.200 -0.099 0.000 2.415 103 E HA 0.390 4.740 4.350 -0.000 0.000 0.197 103 E C 1.959 178.531 176.600 -0.047 0.000 1.007 103 E CA 0.632 56.993 56.400 -0.065 0.000 0.890 103 E CB 0.376 30.025 29.700 -0.086 0.000 0.891 103 E HN 0.764 nan 8.360 nan 0.000 0.496 104 A N 0.523 123.309 122.820 -0.055 0.000 2.594 104 A HA 0.237 4.557 4.320 -0.000 0.000 0.292 104 A C 1.490 179.062 177.584 -0.021 0.000 1.026 104 A CA -0.245 51.786 52.037 -0.009 0.000 0.983 104 A CB 0.082 19.103 19.000 0.036 0.000 1.233 104 A HN 0.023 nan 8.150 nan 0.000 0.519 105 V N 0.454 120.332 119.914 -0.059 0.000 2.252 105 V HA -0.277 3.843 4.120 -0.000 0.000 0.249 105 V C 2.153 178.195 176.094 -0.087 0.000 1.056 105 V CA 2.538 64.756 62.300 -0.137 0.000 1.022 105 V CB -0.519 31.258 31.823 -0.076 0.000 0.641 105 V HN 0.579 nan 8.190 nan 0.000 0.445 106 D N 0.539 120.982 120.400 0.071 0.000 2.144 106 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 106 D C 2.192 178.578 176.300 0.143 0.000 0.984 106 D CA 1.676 55.785 54.000 0.181 0.000 0.834 106 D CB -0.353 40.529 40.800 0.138 0.000 0.955 106 D HN 0.529 nan 8.370 nan 0.000 0.465 107 G N 0.931 109.782 108.800 0.084 0.000 2.422 107 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.218 107 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.218 107 G C 1.842 176.802 174.900 0.100 0.000 1.140 107 G CA 0.137 45.291 45.100 0.090 0.000 0.775 107 G HN 0.210 nan 8.290 nan 0.000 0.545 108 L N -1.148 120.108 121.223 0.054 0.000 2.072 108 L HA 0.002 4.342 4.340 -0.000 0.000 0.205 108 L C 2.629 179.609 176.870 0.183 0.000 1.079 108 L CA 0.845 55.739 54.840 0.090 0.000 0.752 108 L CB -0.450 41.539 42.059 -0.116 0.000 0.906 108 L HN 0.220 nan 8.230 nan 0.000 0.436 109 Y N 0.105 120.504 120.300 0.166 0.000 2.181 109 Y HA -0.307 4.243 4.550 -0.000 0.000 0.288 109 Y C 2.734 178.701 175.900 0.111 0.000 1.146 109 Y CA 1.265 59.456 58.100 0.152 0.000 1.164 109 Y CB -0.133 38.389 38.460 0.104 0.000 0.982 109 Y HN 0.096 nan 8.280 nan 0.000 0.515 110 K N 0.758 121.307 120.400 0.247 0.000 2.211 110 K HA -0.178 4.142 4.320 -0.000 0.000 0.204 110 K C 1.593 178.249 176.600 0.093 0.000 1.047 110 K CA 1.068 57.444 56.287 0.149 0.000 0.935 110 K CB -0.258 32.313 32.500 0.119 0.000 0.728 110 K HN 0.367 nan 8.250 nan 0.000 0.452 111 L N -0.981 120.287 121.223 0.075 0.000 2.478 111 L HA 0.039 4.379 4.340 -0.000 0.000 0.223 111 L C 1.318 178.099 176.870 -0.149 0.000 1.140 111 L CA 0.836 55.652 54.840 -0.040 0.000 0.842 111 L CB 0.144 42.163 42.059 -0.067 0.000 0.953 111 L HN 0.625 nan 8.230 nan 0.000 0.452 112 G N -1.140 107.625 108.800 -0.058 0.000 2.205 112 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.180 112 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.180 112 G C 0.120 174.987 174.900 -0.055 0.000 1.004 112 G CA -0.744 44.317 45.100 -0.066 0.000 0.670 112 G HN 0.101 nan 8.290 nan 0.000 0.496 113 F N 1.405 121.400 119.950 0.075 0.000 2.529 113 F HA 0.428 4.955 4.527 -0.000 0.000 0.365 113 F C 1.875 177.821 175.800 0.243 0.000 1.102 113 F CA 0.863 58.902 58.000 0.065 0.000 1.271 113 F CB 1.383 40.334 39.000 -0.082 0.000 1.120 113 F HN 0.023 nan 8.300 nan 0.000 0.579 114 G N 3.606 112.712 108.800 0.510 0.000 2.534 114 G HA2 0.054 4.014 3.960 -0.000 0.000 0.217 114 G HA3 0.054 4.014 3.960 -0.000 0.000 0.217 114 G C -0.223 175.186 174.900 0.849 0.000 1.128 114 G CA 0.262 45.729 45.100 0.612 0.000 0.784 114 G HN 0.629 nan 8.290 nan 0.000 0.542 115 F N -3.036 117.198 119.950 0.473 0.000 2.725 115 F HA 0.645 5.172 4.527 -0.000 0.000 0.309 115 F C -1.478 174.426 175.800 0.172 0.000 1.132 115 F CA -1.650 56.621 58.000 0.451 0.000 0.957 115 F CB 1.286 40.632 39.000 0.576 0.000 1.286 115 F HN -0.156 nan 8.300 nan 0.000 0.440 116 V N 1.169 121.137 119.914 0.089 0.000 2.604 116 V HA 0.473 4.593 4.120 -0.000 0.000 0.305 116 V C -0.956 175.072 176.094 -0.110 0.000 1.043 116 V CA -0.622 61.524 62.300 -0.257 0.000 0.888 116 V CB 1.767 33.279 31.823 -0.519 0.000 0.995 116 V HN 0.869 nan 8.190 nan 0.000 0.429 117 E N 3.078 123.180 120.200 -0.163 0.000 2.141 117 E HA 0.434 4.784 4.350 -0.000 0.000 0.259 117 E C -1.088 175.428 176.600 -0.140 0.000 0.883 117 E CA -0.539 55.797 56.400 -0.107 0.000 0.744 117 E CB 1.776 31.494 29.700 0.030 0.000 1.150 117 E HN 0.525 nan 8.360 nan 0.000 0.420 118 V N 4.623 124.446 119.914 -0.152 0.000 2.458 118 V HA 0.050 4.169 4.120 -0.000 0.000 0.287 118 V C 1.295 177.318 176.094 -0.118 0.000 1.009 118 V CA 0.685 62.901 62.300 -0.141 0.000 1.091 118 V CB 0.332 32.075 31.823 -0.135 0.000 0.960 118 V HN 0.831 nan 8.190 nan 0.000 0.476 119 G N 4.730 113.460 108.800 -0.117 0.000 3.026 119 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.232 119 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.232 119 G C 0.450 175.295 174.900 -0.091 0.000 1.241 119 G CA -0.309 44.742 45.100 -0.082 0.000 0.858 119 G HN 0.768 nan 8.290 nan 0.000 0.592 120 S N -0.802 114.863 115.700 -0.059 0.000 2.575 120 S HA 0.196 4.666 4.470 -0.000 0.000 0.295 120 S C 0.439 174.894 174.600 -0.241 0.000 1.267 120 S CA -0.270 57.829 58.200 -0.170 0.000 1.074 120 S CB 0.573 63.611 63.200 -0.270 0.000 0.829 120 S HN 0.531 nan 8.310 nan 0.000 0.497 121 V N 4.680 124.457 119.914 -0.229 0.000 2.417 121 V HA 0.444 4.564 4.120 -0.000 0.000 0.291 121 V C 0.590 176.558 176.094 -0.210 0.000 1.024 121 V CA -0.910 61.277 62.300 -0.189 0.000 0.861 121 V CB 1.549 33.295 31.823 -0.128 0.000 0.985 121 V HN 0.963 nan 8.190 nan 0.000 0.436 122 T N 2.688 117.127 114.554 -0.193 0.000 2.928 122 T HA 0.440 4.790 4.350 -0.000 0.000 0.284 122 T C -1.953 172.689 174.700 -0.097 0.000 1.008 122 T CA -2.010 59.992 62.100 -0.164 0.000 1.057 122 T CB 2.066 70.856 68.868 -0.131 0.000 1.018 122 T HN 0.336 nan 8.240 nan 0.000 0.493 123 P HA -0.106 nan 4.420 nan 0.000 0.213 123 P C 0.464 177.735 177.300 -0.048 0.000 1.170 123 P CA 1.299 64.362 63.100 -0.062 0.000 0.902 123 P CB 0.134 31.797 31.700 -0.062 0.000 0.789 124 Q N -1.164 118.613 119.800 -0.039 0.000 2.205 124 Q HA 0.368 4.708 4.340 -0.000 0.000 0.249 124 Q C -2.358 173.634 176.000 -0.012 0.000 0.948 124 Q CA -2.584 53.205 55.803 -0.023 0.000 0.895 124 Q CB -0.359 28.369 28.738 -0.016 0.000 1.249 124 Q HN 0.037 nan 8.270 nan 0.000 0.458 125 P HA 0.098 nan 4.420 nan 0.000 0.275 125 P C -0.993 176.321 177.300 0.023 0.000 1.228 125 P CA -0.027 63.084 63.100 0.017 0.000 0.786 125 P CB 0.546 32.254 31.700 0.013 0.000 0.927 126 Q N -0.034 119.790 119.800 0.040 0.000 2.482 126 Q HA 0.314 4.654 4.340 -0.000 0.000 0.286 126 Q C -0.062 175.976 176.000 0.064 0.000 1.007 126 Q CA -0.821 55.011 55.803 0.049 0.000 0.801 126 Q CB 1.406 30.178 28.738 0.058 0.000 1.455 126 Q HN 0.436 nan 8.270 nan 0.000 0.398 127 E N 0.757 120.994 120.200 0.063 0.000 2.442 127 E HA 0.326 4.676 4.350 -0.000 0.000 0.195 127 E C 0.754 177.413 176.600 0.097 0.000 1.030 127 E CA 0.330 56.772 56.400 0.071 0.000 0.869 127 E CB 0.206 29.939 29.700 0.055 0.000 0.857 127 E HN 0.926 nan 8.360 nan 0.000 0.505 128 G N 1.130 109.994 108.800 0.106 0.000 2.632 128 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.224 128 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.224 128 G C -0.728 174.231 174.900 0.098 0.000 1.341 128 G CA -0.287 44.890 45.100 0.130 0.000 0.880 128 G HN 0.234 nan 8.290 nan 0.000 0.566 129 N N 2.192 120.949 118.700 0.097 0.000 2.424 129 N HA 0.498 5.238 4.740 -0.000 0.000 0.257 129 N C -1.886 173.655 175.510 0.052 0.000 1.250 129 N CA -0.451 52.636 53.050 0.061 0.000 0.946 129 N CB 0.420 38.935 38.487 0.046 0.000 1.175 129 N HN 0.548 nan 8.380 nan 0.000 0.477 130 P HA 0.177 nan 4.420 nan 0.000 0.274 130 P C -0.410 176.897 177.300 0.011 0.000 1.237 130 P CA -0.088 63.028 63.100 0.027 0.000 0.793 130 P CB 1.101 32.817 31.700 0.026 0.000 0.977 131 R N 1.355 121.855 120.500 -0.001 0.000 2.500 131 R HA 0.435 4.775 4.340 -0.000 0.000 0.275 131 R C -1.486 174.812 176.300 -0.004 0.000 1.051 131 R CA -1.428 54.652 56.100 -0.034 0.000 1.088 131 R CB -0.313 29.963 30.300 -0.040 0.000 1.063 131 R HN 0.513 nan 8.270 nan 0.000 0.511 132 P HA 0.175 nan 4.420 nan 0.000 0.277 132 P C -0.688 176.496 177.300 -0.193 0.000 1.240 132 P CA -0.412 62.603 63.100 -0.142 0.000 0.798 132 P CB 0.960 32.591 31.700 -0.115 0.000 0.979 133 R N -0.059 120.159 120.500 -0.470 0.000 2.538 133 R HA 0.400 4.740 4.340 -0.000 0.000 0.372 133 R C -0.778 175.099 176.300 -0.706 0.000 0.950 133 R CA -0.341 55.513 56.100 -0.410 0.000 1.168 133 R CB 0.225 30.363 30.300 -0.270 0.000 1.542 133 R HN 0.183 nan 8.270 nan 0.000 0.536 134 V N 1.658 120.905 119.914 -1.111 0.000 2.686 134 V HA 0.575 4.695 4.120 -0.000 0.000 0.306 134 V C -1.369 174.103 176.094 -1.036 0.000 1.065 134 V CA -0.704 61.094 62.300 -0.837 0.000 0.894 134 V CB 1.594 33.068 31.823 -0.582 0.000 1.004 134 V HN 0.096 nan 8.190 nan 0.000 0.424 135 F N 2.111 122.005 119.950 -0.094 0.000 2.569 135 F HA 0.686 5.213 4.527 -0.000 0.000 0.312 135 F C 0.234 176.030 175.800 -0.007 0.000 1.109 135 F CA -0.866 57.107 58.000 -0.045 0.000 0.919 135 F CB 2.006 40.984 39.000 -0.038 0.000 1.211 135 F HN 0.249 nan 8.300 nan 0.000 0.446 136 R N 2.055 122.666 120.500 0.185 0.000 2.368 136 R HA 0.673 5.013 4.340 -0.000 0.000 0.302 136 R C -1.312 175.117 176.300 0.214 0.000 1.002 136 R CA -0.897 55.325 56.100 0.204 0.000 0.929 136 R CB 1.180 31.576 30.300 0.160 0.000 1.073 136 R HN 0.453 nan 8.270 nan 0.000 0.464 137 L N 5.423 126.787 121.223 0.235 0.000 2.581 137 L HA 0.291 4.631 4.340 -0.000 0.000 0.241 137 L C -1.940 174.958 176.870 0.046 0.000 1.265 137 L CA -1.733 53.170 54.840 0.105 0.000 0.954 137 L CB 1.318 43.403 42.059 0.043 0.000 1.269 137 L HN 0.410 nan 8.230 nan 0.000 0.475 138 P HA -0.238 nan 4.420 nan 0.000 0.217 138 P C 1.017 178.239 177.300 -0.130 0.000 1.162 138 P CA 1.472 64.618 63.100 0.077 0.000 0.901 138 P CB 0.410 32.195 31.700 0.141 0.000 0.793 139 E N -0.845 119.313 120.200 -0.071 0.000 2.204 139 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 139 E C 1.210 177.728 176.600 -0.137 0.000 0.990 139 E CA 1.184 57.533 56.400 -0.086 0.000 0.821 139 E CB -0.652 29.020 29.700 -0.046 0.000 0.750 139 E HN 0.423 nan 8.360 nan 0.000 0.477 140 D N -0.219 120.079 120.400 -0.170 0.000 2.369 140 D HA 0.008 4.648 4.640 -0.000 0.000 0.211 140 D C -0.181 175.934 176.300 -0.308 0.000 1.077 140 D CA 0.062 53.954 54.000 -0.179 0.000 0.842 140 D CB 0.315 41.049 40.800 -0.111 0.000 0.947 140 D HN 0.099 nan 8.370 nan 0.000 0.509 141 Q N -0.189 119.249 119.800 -0.603 0.000 2.453 141 Q HA -0.182 4.158 4.340 -0.000 0.000 0.294 141 Q C -0.329 175.286 176.000 -0.643 0.000 1.295 141 Q CA 0.560 55.672 55.803 -1.153 0.000 0.853 141 Q CB -1.458 26.900 28.738 -0.633 0.000 1.193 141 Q HN 0.366 nan 8.270 nan 0.000 0.461 142 A N -0.590 122.031 122.820 -0.333 0.000 2.430 142 A HA 0.920 5.240 4.320 -0.000 0.000 0.300 142 A C -0.622 177.103 177.584 0.235 0.000 1.124 142 A CA -0.492 51.559 52.037 0.024 0.000 0.766 142 A CB 2.103 21.090 19.000 -0.022 0.000 1.328 142 A HN 0.110 nan 8.150 nan 0.000 0.424 143 V N 0.590 120.600 119.914 0.160 0.000 3.007 143 V HA 0.543 4.663 4.120 -0.000 0.000 0.311 143 V C -0.959 175.177 176.094 0.070 0.000 1.120 143 V CA -0.307 62.067 62.300 0.123 0.000 0.980 143 V CB 2.032 33.874 31.823 0.031 0.000 1.033 143 V HN 0.751 nan 8.190 nan 0.000 0.429 144 I N 4.616 125.252 120.570 0.110 0.000 2.466 144 I HA 0.510 4.680 4.170 -0.000 0.000 0.289 144 I C -0.860 175.348 176.117 0.152 0.000 1.026 144 I CA -0.414 60.959 61.300 0.122 0.000 1.078 144 I CB 1.985 40.067 38.000 0.137 0.000 1.249 144 I HN 0.827 nan 8.210 nan 0.000 0.429 145 N N 6.544 125.284 118.700 0.066 0.000 2.284 145 N HA 0.527 5.267 4.740 -0.000 0.000 0.289 145 N C -1.049 174.473 175.510 0.020 0.000 1.179 145 N CA -0.969 52.074 53.050 -0.012 0.000 0.774 145 N CB 2.516 40.968 38.487 -0.059 0.000 1.548 145 N HN 0.712 nan 8.380 nan 0.000 0.473 146 R N 0.836 121.323 120.500 -0.023 0.000 2.647 146 R HA 0.207 4.547 4.340 -0.000 0.000 0.295 146 R C -0.478 175.830 176.300 0.012 0.000 1.267 146 R CA -0.699 55.410 56.100 0.015 0.000 1.386 146 R CB -0.880 29.448 30.300 0.047 0.000 1.309 146 R HN 0.502 nan 8.270 nan 0.000 0.692 147 Y N 1.499 121.804 120.300 0.008 0.000 2.128 147 Y HA -0.149 4.401 4.550 -0.000 0.000 0.284 147 Y C 1.939 177.852 175.900 0.021 0.000 1.154 147 Y CA 2.069 60.184 58.100 0.025 0.000 1.149 147 Y CB 0.203 38.702 38.460 0.064 0.000 0.976 147 Y HN 0.743 nan 8.280 nan 0.000 0.505 148 G N -1.031 107.855 108.800 0.144 0.000 2.171 148 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.238 148 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.238 148 G C 0.221 175.213 174.900 0.154 0.000 1.039 148 G CA -0.116 45.005 45.100 0.034 0.000 0.759 148 G HN 0.533 nan 8.290 nan 0.000 0.501 149 F N -1.011 118.998 119.950 0.099 0.000 3.040 149 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 149 F C 1.009 176.816 175.800 0.012 0.000 0.948 149 F CA 0.162 58.187 58.000 0.042 0.000 1.022 149 F CB -1.598 37.427 39.000 0.042 0.000 1.023 149 F HN 0.662 nan 8.300 nan 0.000 0.742 150 N N 1.494 120.295 118.700 0.169 0.000 2.468 150 N HA 0.292 5.032 4.740 -0.000 0.000 0.265 150 N C -0.284 175.222 175.510 -0.006 0.000 1.199 150 N CA 0.429 53.524 53.050 0.074 0.000 0.928 150 N CB 1.981 40.492 38.487 0.039 0.000 1.059 150 N HN 0.272 nan 8.380 nan 0.000 0.467 151 S N 0.689 116.396 115.700 0.012 0.000 2.541 151 S HA 0.262 4.732 4.470 -0.000 0.000 0.271 151 S C 0.108 174.754 174.600 0.077 0.000 1.133 151 S CA -0.754 57.425 58.200 -0.035 0.000 0.876 151 S CB 0.820 63.980 63.200 -0.066 0.000 1.105 151 S HN 0.647 nan 8.310 nan 0.000 0.470 152 H N 2.001 121.028 119.070 -0.072 0.000 2.502 152 H HA 0.298 4.854 4.556 -0.000 0.000 0.283 152 H C 1.274 176.569 175.328 -0.056 0.000 1.015 152 H CA 0.282 56.294 56.048 -0.059 0.000 1.298 152 H CB 0.239 29.963 29.762 -0.063 0.000 1.411 152 H HN 1.016 nan 8.280 nan 0.000 0.556 153 G N -0.192 108.638 108.800 0.049 0.000 2.662 153 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.686 153 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.686 153 G C 0.369 175.249 174.900 -0.033 0.000 1.271 153 G CA -0.332 44.763 45.100 -0.008 0.000 0.816 153 G HN 0.155 nan 8.290 nan 0.000 0.608 154 L N 0.676 121.864 121.223 -0.059 0.000 1.989 154 L HA -0.155 4.185 4.340 -0.000 0.000 0.211 154 L C 3.217 180.013 176.870 -0.124 0.000 1.071 154 L CA 2.388 57.180 54.840 -0.081 0.000 0.749 154 L CB -0.822 41.192 42.059 -0.075 0.000 0.890 154 L HN 0.703 nan 8.230 nan 0.000 0.431 155 S N -0.408 115.207 115.700 -0.142 0.000 2.368 155 S HA -0.208 4.262 4.470 -0.000 0.000 0.226 155 S C 1.997 176.389 174.600 -0.347 0.000 1.044 155 S CA 1.640 59.677 58.200 -0.272 0.000 1.062 155 S CB -0.493 62.612 63.200 -0.160 0.000 0.931 155 S HN 0.178 nan 8.310 nan 0.000 0.440 156 V N 1.480 121.336 119.914 -0.098 0.000 2.261 156 V HA -0.148 3.972 4.120 -0.000 0.000 0.246 156 V C 2.352 178.458 176.094 0.020 0.000 1.047 156 V CA 1.628 63.945 62.300 0.028 0.000 1.015 156 V CB -0.769 31.091 31.823 0.061 0.000 0.642 156 V HN 0.363 nan 8.190 nan 0.000 0.446 157 V N -0.077 119.832 119.914 -0.008 0.000 2.490 157 V HA -0.231 3.889 4.120 -0.000 0.000 0.250 157 V C 2.574 178.644 176.094 -0.040 0.000 1.061 157 V CA 2.029 64.317 62.300 -0.020 0.000 1.064 157 V CB -0.645 31.146 31.823 -0.052 0.000 0.670 157 V HN 0.597 nan 8.190 nan 0.000 0.461 158 E N -0.245 119.896 120.200 -0.098 0.000 2.072 158 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 158 E C 2.235 178.808 176.600 -0.045 0.000 0.985 158 E CA 1.350 57.686 56.400 -0.107 0.000 0.801 158 E CB -0.184 29.405 29.700 -0.185 0.000 0.750 158 E HN 0.674 nan 8.360 nan 0.000 0.452 159 H N 0.641 119.706 119.070 -0.008 0.000 2.321 159 H HA -0.023 4.532 4.556 -0.000 0.000 0.300 159 H C 2.332 177.657 175.328 -0.006 0.000 1.087 159 H CA 1.306 57.349 56.048 -0.007 0.000 1.319 159 H CB -0.159 29.598 29.762 -0.009 0.000 1.379 159 H HN 0.135 nan 8.280 nan 0.000 0.501 160 R N 0.304 120.879 120.500 0.125 0.000 2.083 160 R HA -0.090 4.250 4.340 -0.000 0.000 0.237 160 R C 2.612 178.936 176.300 0.039 0.000 1.137 160 R CA 1.060 57.199 56.100 0.065 0.000 0.951 160 R CB -0.434 29.891 30.300 0.042 0.000 0.851 160 R HN 0.273 nan 8.270 nan 0.000 0.434 161 L N -0.069 121.168 121.223 0.023 0.000 2.141 161 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 161 L C 2.626 179.508 176.870 0.020 0.000 1.094 161 L CA 1.082 55.929 54.840 0.011 0.000 0.763 161 L CB -0.360 41.693 42.059 -0.011 0.000 0.908 161 L HN 0.154 nan 8.230 nan 0.000 0.437 162 R N 0.045 120.564 120.500 0.032 0.000 2.115 162 R HA -0.043 4.297 4.340 -0.000 0.000 0.226 162 R C 2.364 178.684 176.300 0.034 0.000 1.100 162 R CA 1.038 57.158 56.100 0.034 0.000 0.980 162 R CB -0.249 30.081 30.300 0.049 0.000 0.875 162 R HN 0.308 nan 8.270 nan 0.000 0.445 163 A N 1.780 124.623 122.820 0.040 0.000 2.070 163 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 163 A C 1.699 179.297 177.584 0.023 0.000 1.159 163 A CA 1.276 53.330 52.037 0.028 0.000 0.656 163 A CB -0.250 18.765 19.000 0.025 0.000 0.800 163 A HN 0.392 nan 8.150 nan 0.000 0.453 164 R N -0.942 119.573 120.500 0.025 0.000 2.613 164 R HA 0.308 4.648 4.340 -0.000 0.000 0.361 164 R C 1.288 177.603 176.300 0.024 0.000 1.072 164 R CA 0.308 56.424 56.100 0.026 0.000 1.089 164 R CB -0.410 29.911 30.300 0.035 0.000 1.343 164 R HN 0.493 nan 8.270 nan 0.000 0.571 165 Q N 1.524 121.336 119.800 0.019 0.000 2.096 165 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 165 Q C 1.037 177.043 176.000 0.011 0.000 0.982 165 Q CA 2.381 58.193 55.803 0.015 0.000 0.850 165 Q CB 0.153 28.899 28.738 0.013 0.000 0.901 165 Q HN 0.468 nan 8.270 nan 0.000 0.422 166 Q N 0.647 120.453 119.800 0.010 0.000 2.050 166 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 166 Q C 1.818 177.820 176.000 0.003 0.000 0.980 166 Q CA 1.655 57.461 55.803 0.006 0.000 0.840 166 Q CB -0.373 28.368 28.738 0.006 0.000 0.898 166 Q HN 0.252 nan 8.270 nan 0.000 0.424 167 K N 0.243 120.648 120.400 0.008 0.000 2.032 167 K HA -0.275 4.045 4.320 -0.000 0.000 0.209 167 K C 2.234 178.832 176.600 -0.003 0.000 1.048 167 K CA 1.646 57.937 56.287 0.007 0.000 0.927 167 K CB 0.006 32.520 32.500 0.023 0.000 0.712 167 K HN 0.138 nan 8.250 nan 0.000 0.441 168 Q N 0.416 120.222 119.800 0.010 0.000 2.119 168 Q HA -0.052 4.288 4.340 -0.000 0.000 0.201 168 Q C 1.673 177.657 176.000 -0.027 0.000 0.972 168 Q CA 1.814 57.618 55.803 0.002 0.000 0.847 168 Q CB -0.312 28.444 28.738 0.030 0.000 0.903 168 Q HN 0.390 nan 8.270 nan 0.000 0.433 169 A N -0.083 122.728 122.820 -0.014 0.000 1.940 169 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 169 A C 2.043 179.611 177.584 -0.027 0.000 1.176 169 A CA 1.844 53.873 52.037 -0.014 0.000 0.631 169 A CB -0.654 18.344 19.000 -0.003 0.000 0.814 169 A HN 0.480 nan 8.150 nan 0.000 0.446 170 Q N -0.167 119.613 119.800 -0.034 0.000 2.062 170 Q HA 0.030 4.370 4.340 -0.000 0.000 0.196 170 Q C 1.870 177.823 176.000 -0.078 0.000 0.967 170 Q CA 1.432 57.209 55.803 -0.043 0.000 0.832 170 Q CB -0.477 28.240 28.738 -0.034 0.000 0.899 170 Q HN 0.628 nan 8.270 nan 0.000 0.442 171 L N -0.226 120.928 121.223 -0.115 0.000 2.012 171 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 171 L C 2.345 179.088 176.870 -0.212 0.000 1.073 171 L CA 1.813 56.520 54.840 -0.222 0.000 0.748 171 L CB -0.955 40.891 42.059 -0.354 0.000 0.891 171 L HN 0.273 nan 8.230 nan 0.000 0.431 172 T N -0.079 114.383 114.554 -0.153 0.000 2.652 172 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 172 T C 1.992 176.646 174.700 -0.077 0.000 1.039 172 T CA 1.495 63.520 62.100 -0.124 0.000 1.153 172 T CB -0.362 68.464 68.868 -0.071 0.000 0.863 172 T HN 0.469 nan 8.240 nan 0.000 0.428 173 A N 1.787 124.578 122.820 -0.049 0.000 1.978 173 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 173 A C 1.778 179.336 177.584 -0.044 0.000 1.170 173 A CA 1.561 53.579 52.037 -0.031 0.000 0.636 173 A CB -0.438 18.547 19.000 -0.024 0.000 0.810 173 A HN 0.389 nan 8.150 nan 0.000 0.448 174 D N -1.033 119.327 120.400 -0.067 0.000 2.319 174 D HA 0.289 4.929 4.640 -0.000 0.000 0.230 174 D C 1.116 177.377 176.300 -0.065 0.000 1.094 174 D CA 0.958 54.921 54.000 -0.061 0.000 0.856 174 D CB -0.129 40.630 40.800 -0.069 0.000 0.915 174 D HN 0.599 nan 8.370 nan 0.000 0.517 175 G N 1.077 109.826 108.800 -0.085 0.000 2.171 175 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.238 175 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.238 175 G C 0.139 174.969 174.900 -0.117 0.000 1.039 175 G CA -0.355 44.690 45.100 -0.092 0.000 0.759 175 G HN 0.365 nan 8.290 nan 0.000 0.501 176 L N 0.373 121.481 121.223 -0.191 0.000 2.488 176 L HA 0.318 4.658 4.340 -0.000 0.000 0.250 176 L C -2.351 174.405 176.870 -0.191 0.000 1.280 176 L CA -2.013 52.704 54.840 -0.205 0.000 0.929 176 L CB 1.790 43.523 42.059 -0.543 0.000 1.200 176 L HN -0.096 nan 8.230 nan 0.000 0.495 177 P HA 0.078 nan 4.420 nan 0.000 0.269 177 P C -0.821 176.568 177.300 0.149 0.000 1.215 177 P CA -0.282 62.702 63.100 -0.194 0.000 0.780 177 P CB 0.866 32.197 31.700 -0.615 0.000 0.898 178 L N 2.520 123.756 121.223 0.023 0.000 2.305 178 L HA 0.734 5.074 4.340 -0.000 0.000 0.284 178 L C -0.092 176.631 176.870 -0.245 0.000 1.013 178 L CA -0.123 54.729 54.840 0.019 0.000 0.819 178 L CB 0.802 42.874 42.059 0.022 0.000 1.227 178 L HN 0.441 nan 8.230 nan 0.000 0.417 179 G N 5.726 114.272 108.800 -0.423 0.000 2.400 179 G HA2 0.680 4.640 3.960 -0.000 0.000 0.333 179 G HA3 0.680 4.640 3.960 -0.000 0.000 0.333 179 G C -1.089 173.485 174.900 -0.543 0.000 1.143 179 G CA -0.529 43.880 45.100 -1.152 0.000 0.914 179 G HN 0.611 nan 8.290 nan 0.000 0.480 180 I N 1.146 121.448 120.570 -0.447 0.000 2.447 180 I HA 0.205 4.375 4.170 -0.000 0.000 0.287 180 I C -0.526 175.516 176.117 -0.124 0.000 1.023 180 I CA -0.732 60.442 61.300 -0.211 0.000 1.083 180 I CB 2.261 40.172 38.000 -0.150 0.000 1.245 180 I HN 0.480 nan 8.210 nan 0.000 0.434 181 N N 6.918 125.572 118.700 -0.078 0.000 2.419 181 N HA 0.470 5.209 4.740 -0.000 0.000 0.264 181 N C -1.173 174.306 175.510 -0.052 0.000 1.031 181 N CA -0.446 52.589 53.050 -0.025 0.000 0.951 181 N CB 0.826 39.319 38.487 0.010 0.000 1.101 181 N HN 0.490 nan 8.380 nan 0.000 0.488 182 L N 2.687 123.893 121.223 -0.027 0.000 2.289 182 L HA 0.571 4.911 4.340 -0.000 0.000 0.285 182 L C 1.084 177.994 176.870 0.067 0.000 1.049 182 L CA -0.723 54.122 54.840 0.008 0.000 0.804 182 L CB 1.401 43.510 42.059 0.082 0.000 1.195 182 L HN 0.569 nan 8.230 nan 0.000 0.428 183 G N 2.387 111.134 108.800 -0.087 0.000 2.932 183 G HA2 0.695 4.655 3.960 -0.000 0.000 0.283 183 G HA3 0.695 4.655 3.960 -0.000 0.000 0.283 183 G C -1.346 173.450 174.900 -0.174 0.000 1.336 183 G CA -0.620 44.334 45.100 -0.244 0.000 1.056 183 G HN 0.623 nan 8.290 nan 0.000 0.522 184 K N -0.677 119.611 120.400 -0.188 0.000 2.375 184 K HA 0.453 4.772 4.320 -0.000 0.000 0.249 184 K C -0.739 175.846 176.600 -0.024 0.000 0.942 184 K CA -0.863 55.307 56.287 -0.196 0.000 0.806 184 K CB 2.025 34.324 32.500 -0.335 0.000 1.227 184 K HN 0.373 nan 8.250 nan 0.000 0.430 185 N N 1.619 120.294 118.700 -0.043 0.000 2.441 185 N HA -0.045 4.695 4.740 -0.000 0.000 0.251 185 N C 0.664 176.209 175.510 0.059 0.000 1.242 185 N CA -0.075 52.987 53.050 0.020 0.000 0.898 185 N CB 0.932 39.414 38.487 -0.008 0.000 1.100 185 N HN 0.672 nan 8.380 nan 0.000 0.443 186 K N 0.415 120.867 120.400 0.088 0.000 2.001 186 K HA -0.185 4.134 4.320 -0.000 0.000 0.214 186 K C 1.141 177.765 176.600 0.040 0.000 1.050 186 K CA 1.740 58.073 56.287 0.076 0.000 0.934 186 K CB -0.221 32.321 32.500 0.070 0.000 0.718 186 K HN 0.780 nan 8.250 nan 0.000 0.443 187 T N -1.175 113.395 114.554 0.027 0.000 3.324 187 T HA 0.098 4.448 4.350 -0.000 0.000 0.250 187 T C 0.432 175.133 174.700 0.002 0.000 1.059 187 T CA -0.357 61.751 62.100 0.014 0.000 0.951 187 T CB 0.169 69.044 68.868 0.011 0.000 1.030 187 T HN 0.045 nan 8.240 nan 0.000 0.576 188 S N 0.355 116.053 115.700 -0.004 0.000 2.548 188 S HA 0.210 4.680 4.470 -0.000 0.000 0.277 188 S C 1.082 175.668 174.600 -0.022 0.000 1.315 188 S CA -0.585 57.600 58.200 -0.024 0.000 1.050 188 S CB 0.983 64.152 63.200 -0.051 0.000 0.918 188 S HN 0.547 nan 8.310 nan 0.000 0.497 189 E N 2.156 122.342 120.200 -0.023 0.000 2.042 189 E HA -0.017 4.333 4.350 -0.000 0.000 0.189 189 E C -0.185 176.402 176.600 -0.022 0.000 0.974 189 E CA 0.500 56.891 56.400 -0.016 0.000 0.806 189 E CB 0.141 29.834 29.700 -0.012 0.000 0.769 189 E HN 0.594 nan 8.360 nan 0.000 0.451 190 D N -0.319 120.061 120.400 -0.033 0.000 2.428 190 D HA 0.212 4.852 4.640 -0.000 0.000 0.221 190 D C 0.402 176.656 176.300 -0.077 0.000 1.123 190 D CA -0.098 53.882 54.000 -0.034 0.000 0.869 190 D CB 1.266 42.051 40.800 -0.024 0.000 1.032 190 D HN 0.081 nan 8.370 nan 0.000 0.506 191 A N 3.970 126.741 122.820 -0.081 0.000 1.883 191 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 191 A C 2.128 179.567 177.584 -0.242 0.000 1.186 191 A CA 1.990 53.901 52.037 -0.210 0.000 0.624 191 A CB -0.643 18.320 19.000 -0.062 0.000 0.822 191 A HN 0.616 nan 8.150 nan 0.000 0.444 192 A N -0.270 122.556 122.820 0.009 0.000 1.940 192 A HA 0.100 4.420 4.320 -0.000 0.000 0.219 192 A C 2.504 180.119 177.584 0.051 0.000 1.176 192 A CA 2.302 54.411 52.037 0.121 0.000 0.631 192 A CB -1.022 18.049 19.000 0.119 0.000 0.814 192 A HN 1.138 nan 8.150 nan 0.000 0.446 193 A N -0.175 122.638 122.820 -0.011 0.000 1.902 193 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 193 A C 1.802 179.360 177.584 -0.044 0.000 1.181 193 A CA 2.012 54.040 52.037 -0.016 0.000 0.623 193 A CB -0.637 18.348 19.000 -0.025 0.000 0.818 193 A HN 0.453 nan 8.150 nan 0.000 0.443 194 D N -1.333 118.988 120.400 -0.131 0.000 2.097 194 D HA -0.139 4.501 4.640 -0.000 0.000 0.195 194 D C 1.722 177.956 176.300 -0.110 0.000 0.989 194 D CA 1.433 55.327 54.000 -0.177 0.000 0.827 194 D CB -0.404 40.206 40.800 -0.317 0.000 0.966 194 D HN 0.684 nan 8.370 nan 0.000 0.456 195 Y N 0.748 121.047 120.300 -0.003 0.000 2.181 195 Y HA -0.186 4.364 4.550 -0.000 0.000 0.288 195 Y C 2.507 178.405 175.900 -0.004 0.000 1.146 195 Y CA 0.684 58.781 58.100 -0.005 0.000 1.164 195 Y CB -0.168 38.300 38.460 0.013 0.000 0.982 195 Y HN -0.057 nan 8.280 nan 0.000 0.515 196 A N 0.176 123.089 122.820 0.155 0.000 1.902 196 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 196 A C 2.071 179.685 177.584 0.051 0.000 1.181 196 A CA 1.901 53.991 52.037 0.089 0.000 0.623 196 A CB -0.722 18.317 19.000 0.065 0.000 0.818 196 A HN 0.533 nan 8.150 nan 0.000 0.443 197 E N -0.637 119.581 120.200 0.029 0.000 2.110 197 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 197 E C 2.050 178.654 176.600 0.007 0.000 0.988 197 E CA 0.976 57.380 56.400 0.006 0.000 0.804 197 E CB -0.370 29.321 29.700 -0.015 0.000 0.745 197 E HN 0.553 nan 8.360 nan 0.000 0.458 198 G N 0.300 109.115 108.800 0.025 0.000 2.422 198 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 198 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 198 G C 1.619 176.531 174.900 0.020 0.000 1.146 198 G CA 0.819 45.931 45.100 0.021 0.000 0.769 198 G HN 0.204 nan 8.290 nan 0.000 0.547 199 V N 0.650 120.587 119.914 0.039 0.000 2.307 199 V HA -0.139 3.981 4.120 -0.000 0.000 0.245 199 V C 2.914 179.018 176.094 0.017 0.000 1.045 199 V CA 1.872 64.190 62.300 0.030 0.000 1.024 199 V CB -0.467 31.382 31.823 0.043 0.000 0.651 199 V HN 0.304 nan 8.190 nan 0.000 0.449 200 R N -0.176 120.333 120.500 0.015 0.000 2.081 200 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 200 R C 2.366 178.664 176.300 -0.003 0.000 1.131 200 R CA 1.975 58.080 56.100 0.007 0.000 0.960 200 R CB -0.717 29.587 30.300 0.006 0.000 0.856 200 R HN 0.525 nan 8.270 nan 0.000 0.436 201 T N 1.159 115.706 114.554 -0.011 0.000 2.732 201 T HA 0.001 4.351 4.350 -0.000 0.000 0.261 201 T C 1.845 176.527 174.700 -0.030 0.000 1.040 201 T CA 0.936 63.020 62.100 -0.027 0.000 1.145 201 T CB 0.010 68.853 68.868 -0.041 0.000 0.866 201 T HN 0.116 nan 8.240 nan 0.000 0.427 202 L N 0.399 121.605 121.223 -0.028 0.000 2.513 202 L HA 0.299 4.639 4.340 -0.000 0.000 0.222 202 L C 2.863 179.719 176.870 -0.024 0.000 1.096 202 L CA 0.235 55.055 54.840 -0.033 0.000 0.857 202 L CB -0.560 41.471 42.059 -0.046 0.000 1.026 202 L HN 0.338 nan 8.230 nan 0.000 0.469 203 G N 1.786 110.580 108.800 -0.010 0.000 2.505 203 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 203 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 203 G C -0.782 174.121 174.900 0.005 0.000 1.145 203 G CA 0.782 45.883 45.100 0.002 0.000 0.761 203 G HN 0.302 nan 8.290 nan 0.000 0.571 204 P HA 0.030 nan 4.420 nan 0.000 0.225 204 P C 1.444 178.746 177.300 0.004 0.000 1.148 204 P CA 0.756 63.860 63.100 0.007 0.000 0.779 204 P CB -0.006 31.697 31.700 0.004 0.000 0.780 205 L N -3.157 118.062 121.223 -0.007 0.000 2.664 205 L HA 0.305 4.644 4.340 -0.000 0.000 0.233 205 L C 0.986 177.839 176.870 -0.029 0.000 1.113 205 L CA -0.379 54.453 54.840 -0.013 0.000 0.896 205 L CB -0.014 42.034 42.059 -0.018 0.000 1.163 205 L HN -0.174 nan 8.230 nan 0.000 0.497 206 A N -0.542 122.257 122.820 -0.034 0.000 2.306 206 A HA 0.366 4.686 4.320 -0.000 0.000 0.330 206 A C 0.112 177.668 177.584 -0.047 0.000 1.146 206 A CA -0.490 51.505 52.037 -0.071 0.000 0.827 206 A CB 0.701 19.645 19.000 -0.094 0.000 1.178 206 A HN 0.045 nan 8.150 nan 0.000 0.490 207 D N -0.744 119.582 120.400 -0.122 0.000 2.240 207 D HA 0.124 4.763 4.640 -0.000 0.000 0.206 207 D C -0.219 176.127 176.300 0.076 0.000 0.963 207 D CA 1.789 55.678 54.000 -0.184 0.000 0.863 207 D CB 0.127 40.554 40.800 -0.622 0.000 0.973 207 D HN 0.648 nan 8.370 nan 0.000 0.501 208 Y N -1.267 119.027 120.300 -0.010 0.000 2.581 208 Y HA 0.581 5.131 4.550 -0.000 0.000 0.337 208 Y C -1.800 174.124 175.900 0.041 0.000 1.108 208 Y CA -1.324 56.807 58.100 0.052 0.000 1.033 208 Y CB 0.839 39.353 38.460 0.091 0.000 1.318 208 Y HN -0.344 nan 8.280 nan 0.000 0.459 209 L N 3.676 125.038 121.223 0.231 0.000 2.342 209 L HA 0.862 5.202 4.340 -0.000 0.000 0.271 209 L C -1.006 175.975 176.870 0.185 0.000 1.008 209 L CA -1.418 53.487 54.840 0.109 0.000 0.818 209 L CB 2.183 44.275 42.059 0.055 0.000 1.296 209 L HN 0.621 nan 8.230 nan 0.000 0.427 210 V N 2.408 122.387 119.914 0.107 0.000 2.656 210 V HA 0.528 4.648 4.120 -0.000 0.000 0.307 210 V C -0.484 175.591 176.094 -0.032 0.000 1.051 210 V CA -0.718 61.636 62.300 0.089 0.000 0.893 210 V CB 2.413 34.328 31.823 0.153 0.000 0.999 210 V HN 0.410 nan 8.190 nan 0.000 0.426 211 V N 3.983 123.834 119.914 -0.105 0.000 2.444 211 V HA 0.380 4.500 4.120 -0.000 0.000 0.294 211 V C 0.032 176.019 176.094 -0.179 0.000 1.022 211 V CA -0.650 61.463 62.300 -0.311 0.000 0.850 211 V CB 1.679 33.191 31.823 -0.518 0.000 0.992 211 V HN 0.946 nan 8.190 nan 0.000 0.426 212 N N 2.391 121.043 118.700 -0.080 0.000 2.513 212 N HA 0.441 5.181 4.740 -0.000 0.000 0.274 212 N C 0.159 175.712 175.510 0.072 0.000 1.189 212 N CA -0.244 52.844 53.050 0.065 0.000 0.975 212 N CB 1.884 40.503 38.487 0.220 0.000 1.157 212 N HN 0.595 nan 8.380 nan 0.000 0.465 213 V N -1.921 118.040 119.914 0.078 0.000 3.265 213 V HA 0.232 4.352 4.120 -0.000 0.000 0.346 213 V C 0.513 176.654 176.094 0.077 0.000 1.447 213 V CA -0.267 62.082 62.300 0.083 0.000 1.179 213 V CB -0.087 31.764 31.823 0.048 0.000 1.103 213 V HN 0.688 nan 8.190 nan 0.000 0.530 214 S N -2.111 113.643 115.700 0.091 0.000 2.744 214 S HA 0.237 4.707 4.470 -0.000 0.000 0.265 214 S C 0.950 175.586 174.600 0.060 0.000 1.065 214 S CA 0.586 58.828 58.200 0.070 0.000 1.191 214 S CB 0.353 63.593 63.200 0.066 0.000 1.150 214 S HN 0.712 nan 8.310 nan 0.000 0.646 226 G N 0.342 109.169 108.800 0.044 0.000 3.176 226 G HA2 0.346 4.306 3.960 -0.000 0.000 0.272 226 G HA3 0.346 4.306 3.960 -0.000 0.000 0.272 226 G C -0.035 174.889 174.900 0.039 0.000 1.349 226 G CA -0.550 44.572 45.100 0.037 0.000 0.953 226 G HN 0.531 nan 8.290 nan 0.000 0.559 227 K N -0.933 119.484 120.400 0.028 0.000 2.211 227 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 227 K C 2.265 178.876 176.600 0.017 0.000 1.047 227 K CA 2.021 58.318 56.287 0.017 0.000 0.935 227 K CB -0.310 32.194 32.500 0.006 0.000 0.728 227 K HN 0.415 nan 8.250 nan 0.000 0.452 228 T N 1.151 115.731 114.554 0.042 0.000 2.701 228 T HA -0.110 4.240 4.350 -0.000 0.000 0.263 228 T C 1.368 176.163 174.700 0.158 0.000 1.040 228 T CA 1.540 63.689 62.100 0.081 0.000 1.147 228 T CB -0.127 68.814 68.868 0.123 0.000 0.865 228 T HN 0.407 nan 8.240 nan 0.000 0.426 229 E N 0.596 120.882 120.200 0.143 0.000 2.150 229 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 229 E C 2.133 178.808 176.600 0.125 0.000 0.985 229 E CA 0.562 57.054 56.400 0.155 0.000 0.814 229 E CB -0.202 29.559 29.700 0.101 0.000 0.752 229 E HN 0.231 nan 8.360 nan 0.000 0.466 230 L N 1.434 122.702 121.223 0.076 0.000 2.056 230 L HA -0.127 4.212 4.340 -0.000 0.000 0.207 230 L C 2.365 179.250 176.870 0.025 0.000 1.078 230 L CA 1.707 56.578 54.840 0.052 0.000 0.749 230 L CB -0.336 41.742 42.059 0.031 0.000 0.901 230 L HN -0.097 nan 8.230 nan 0.000 0.433 231 R N -1.612 118.875 120.500 -0.023 0.000 2.073 231 R HA -0.188 4.152 4.340 -0.000 0.000 0.234 231 R C 2.365 178.596 176.300 -0.115 0.000 1.134 231 R CA 1.631 57.668 56.100 -0.105 0.000 0.952 231 R CB -0.413 29.765 30.300 -0.204 0.000 0.850 231 R HN 0.543 nan 8.270 nan 0.000 0.433 232 H N 0.334 119.420 119.070 0.027 0.000 2.389 232 H HA -0.132 4.424 4.556 -0.000 0.000 0.299 232 H C 2.072 177.426 175.328 0.043 0.000 1.081 232 H CA 1.520 57.587 56.048 0.031 0.000 1.345 232 H CB -0.134 29.646 29.762 0.030 0.000 1.393 232 H HN 0.214 nan 8.280 nan 0.000 0.520 233 L N 0.948 122.272 121.223 0.167 0.000 2.017 233 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 233 L C 2.190 179.123 176.870 0.104 0.000 1.073 233 L CA 1.383 56.311 54.840 0.147 0.000 0.745 233 L CB -0.920 41.234 42.059 0.158 0.000 0.894 233 L HN 0.105 nan 8.230 nan 0.000 0.432 234 L N -0.432 120.825 121.223 0.056 0.000 2.109 234 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 234 L C 2.717 179.601 176.870 0.023 0.000 1.086 234 L CA 1.240 56.092 54.840 0.019 0.000 0.760 234 L CB -0.801 41.255 42.059 -0.006 0.000 0.910 234 L HN 0.524 nan 8.230 nan 0.000 0.437 235 S N -0.055 115.660 115.700 0.024 0.000 2.382 235 S HA -0.283 4.187 4.470 -0.000 0.000 0.228 235 S C 1.997 176.626 174.600 0.048 0.000 1.027 235 S CA 1.429 59.644 58.200 0.024 0.000 0.991 235 S CB -0.345 62.864 63.200 0.015 0.000 0.823 235 S HN 0.364 nan 8.310 nan 0.000 0.469 236 K N 0.795 121.239 120.400 0.073 0.000 2.148 236 K HA 0.025 4.345 4.320 -0.000 0.000 0.204 236 K C 1.913 178.553 176.600 0.067 0.000 1.050 236 K CA 1.109 57.441 56.287 0.074 0.000 0.942 236 K CB -0.244 32.310 32.500 0.091 0.000 0.724 236 K HN 0.320 nan 8.250 nan 0.000 0.446 237 V N 1.615 121.569 119.914 0.066 0.000 2.307 237 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 237 V C 2.254 178.370 176.094 0.038 0.000 1.045 237 V CA 1.544 63.878 62.300 0.056 0.000 1.024 237 V CB -0.325 31.513 31.823 0.025 0.000 0.651 237 V HN 0.321 nan 8.190 nan 0.000 0.449 238 L N -0.284 120.956 121.223 0.028 0.000 2.083 238 L HA -0.240 4.100 4.340 -0.000 0.000 0.209 238 L C 2.651 179.537 176.870 0.026 0.000 1.083 238 L CA 1.850 56.704 54.840 0.023 0.000 0.752 238 L CB -0.590 41.478 42.059 0.015 0.000 0.899 238 L HN 0.431 nan 8.230 nan 0.000 0.433 239 Q N 0.209 120.027 119.800 0.030 0.000 2.084 239 Q HA -0.277 4.063 4.340 -0.000 0.000 0.202 239 Q C 2.078 178.096 176.000 0.030 0.000 0.978 239 Q CA 1.837 57.658 55.803 0.029 0.000 0.844 239 Q CB 0.113 28.871 28.738 0.035 0.000 0.898 239 Q HN 0.337 nan 8.270 nan 0.000 0.426 240 E N 0.385 120.606 120.200 0.035 0.000 2.106 240 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 240 E C 1.980 178.598 176.600 0.030 0.000 0.984 240 E CA 0.930 57.350 56.400 0.034 0.000 0.806 240 E CB -0.136 29.590 29.700 0.042 0.000 0.750 240 E HN 0.143 nan 8.360 nan 0.000 0.458 241 R N 0.793 121.312 120.500 0.031 0.000 2.073 241 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 241 R C 1.059 177.375 176.300 0.027 0.000 1.134 241 R CA 1.848 57.967 56.100 0.031 0.000 0.952 241 R CB -0.636 29.685 30.300 0.034 0.000 0.850 241 R HN 0.216 nan 8.270 nan 0.000 0.433 242 D N 0.293 120.708 120.400 0.024 0.000 2.264 242 D HA -0.078 4.562 4.640 -0.000 0.000 0.208 242 D C 1.366 177.677 176.300 0.018 0.000 0.966 242 D CA 1.209 55.221 54.000 0.020 0.000 0.864 242 D CB -0.058 40.752 40.800 0.017 0.000 0.933 242 D HN 0.336 nan 8.370 nan 0.000 0.499 243 A N 0.204 123.035 122.820 0.019 0.000 2.238 243 A HA 0.093 4.413 4.320 -0.000 0.000 0.208 243 A C 1.116 178.710 177.584 0.016 0.000 1.177 243 A CA -0.109 51.938 52.037 0.017 0.000 0.804 243 A CB -0.273 18.738 19.000 0.018 0.000 0.823 243 A HN 0.144 nan 8.150 nan 0.000 0.482 244 L N 0.706 121.940 121.223 0.018 0.000 2.456 244 L HA 0.084 4.424 4.340 -0.000 0.000 0.272 244 L C 0.864 177.743 176.870 0.015 0.000 1.189 244 L CA -0.152 54.698 54.840 0.017 0.000 0.846 244 L CB 0.561 42.633 42.059 0.021 0.000 1.111 244 L HN 0.315 nan 8.230 nan 0.000 0.475 245 K N 2.196 122.604 120.400 0.013 0.000 2.258 245 K HA 0.493 4.813 4.320 -0.000 0.000 0.264 245 K C 0.174 176.782 176.600 0.013 0.000 1.007 245 K CA 0.492 56.786 56.287 0.012 0.000 0.941 245 K CB 0.798 33.304 32.500 0.010 0.000 0.966 245 K HN 0.782 nan 8.250 nan 0.000 0.480 246 G N 0.979 109.786 108.800 0.011 0.000 2.592 246 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.684 246 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.684 246 G C 0.284 175.191 174.900 0.011 0.000 1.291 246 G CA -0.194 44.913 45.100 0.012 0.000 0.891 246 G HN 0.564 nan 8.290 nan 0.000 0.544 247 T N 0.278 114.838 114.554 0.010 0.000 2.925 247 T HA 0.356 4.706 4.350 -0.000 0.000 0.245 247 T C 2.020 176.724 174.700 0.008 0.000 1.025 247 T CA 2.129 64.233 62.100 0.006 0.000 1.149 247 T CB -0.140 68.728 68.868 0.001 0.000 0.866 247 T HN 1.529 nan 8.240 nan 0.000 0.437 248 R N 3.245 123.753 120.500 0.014 0.000 2.609 248 R HA 0.266 4.606 4.340 -0.000 0.000 0.271 248 R C -0.119 176.209 176.300 0.047 0.000 1.403 248 R CA -0.121 55.993 56.100 0.024 0.000 1.138 248 R CB -1.138 29.184 30.300 0.038 0.000 1.142 248 R HN 0.159 nan 8.270 nan 0.000 0.559 249 K N 4.362 124.786 120.400 0.040 0.000 2.312 249 K HA 0.228 4.548 4.320 -0.000 0.000 0.287 249 K C -2.183 174.468 176.600 0.086 0.000 1.062 249 K CA -1.903 54.415 56.287 0.052 0.000 0.934 249 K CB 1.815 34.337 32.500 0.036 0.000 1.027 249 K HN 0.500 nan 8.250 nan 0.000 0.478 250 P HA 0.037 nan 4.420 nan 0.000 0.269 250 P C -0.494 176.893 177.300 0.145 0.000 1.209 250 P CA -0.297 62.894 63.100 0.151 0.000 0.776 250 P CB 0.669 32.434 31.700 0.109 0.000 0.876 251 A N 2.728 125.667 122.820 0.199 0.000 2.386 251 A HA 0.366 4.686 4.320 -0.000 0.000 0.248 251 A C -0.068 177.605 177.584 0.148 0.000 1.082 251 A CA -0.328 51.801 52.037 0.154 0.000 0.789 251 A CB 0.142 19.241 19.000 0.165 0.000 1.025 251 A HN 0.395 nan 8.150 nan 0.000 0.490 252 V N 3.659 123.626 119.914 0.089 0.000 2.409 252 V HA 0.370 4.490 4.120 -0.000 0.000 0.291 252 V C -0.277 175.844 176.094 0.045 0.000 1.020 252 V CA -0.431 61.913 62.300 0.073 0.000 0.848 252 V CB 1.097 32.943 31.823 0.038 0.000 0.990 252 V HN 0.703 nan 8.190 nan 0.000 0.430 253 L N 4.923 126.181 121.223 0.060 0.000 2.322 253 L HA 0.706 5.046 4.340 -0.000 0.000 0.269 253 L C -0.464 176.410 176.870 0.008 0.000 1.012 253 L CA -0.863 53.989 54.840 0.021 0.000 0.815 253 L CB 2.172 44.239 42.059 0.014 0.000 1.295 253 L HN 0.298 nan 8.230 nan 0.000 0.438 254 V N 1.706 121.616 119.914 -0.007 0.000 2.448 254 V HA 0.355 4.475 4.120 -0.000 0.000 0.295 254 V C -0.030 176.068 176.094 0.007 0.000 1.025 254 V CA -0.799 61.492 62.300 -0.016 0.000 0.859 254 V CB 2.074 33.884 31.823 -0.021 0.000 0.988 254 V HN 0.645 nan 8.190 nan 0.000 0.431 255 K N 5.828 126.239 120.400 0.019 0.000 2.213 255 K HA 0.682 5.002 4.320 -0.000 0.000 0.270 255 K C -0.606 176.020 176.600 0.044 0.000 1.002 255 K CA -0.515 55.798 56.287 0.044 0.000 0.868 255 K CB 1.107 33.651 32.500 0.073 0.000 1.093 255 K HN 0.784 nan 8.250 nan 0.000 0.454 256 I N 0.535 121.130 120.570 0.041 0.000 2.797 256 I HA 0.689 4.859 4.170 -0.000 0.000 0.307 256 I C -0.315 175.827 176.117 0.043 0.000 1.033 256 I CA -1.107 60.216 61.300 0.039 0.000 1.071 256 I CB 2.030 40.048 38.000 0.029 0.000 1.255 256 I HN 0.584 nan 8.210 nan 0.000 0.445 257 A N 4.423 127.267 122.820 0.039 0.000 2.257 257 A HA 0.663 4.983 4.320 -0.000 0.000 0.289 257 A C -1.880 175.722 177.584 0.029 0.000 1.095 257 A CA -1.497 50.561 52.037 0.035 0.000 0.836 257 A CB -0.121 18.897 19.000 0.030 0.000 1.111 257 A HN 0.761 nan 8.150 nan 0.000 0.497 258 P HA 0.066 nan 4.420 nan 0.000 0.251 258 P C -0.605 176.705 177.300 0.018 0.000 1.223 258 P CA 0.382 63.495 63.100 0.022 0.000 0.796 258 P CB 0.184 31.896 31.700 0.020 0.000 1.068 259 D N 1.524 121.934 120.400 0.017 0.000 2.522 259 D HA 0.289 4.929 4.640 -0.000 0.000 0.218 259 D C 0.144 176.453 176.300 0.015 0.000 1.149 259 D CA 0.263 54.270 54.000 0.013 0.000 0.981 259 D CB 0.430 41.237 40.800 0.010 0.000 1.041 259 D HN 0.231 nan 8.370 nan 0.000 0.518 260 L N 0.770 122.002 121.223 0.015 0.000 2.422 260 L HA 0.332 4.672 4.340 -0.000 0.000 0.264 260 L C 0.927 177.806 176.870 0.014 0.000 0.984 260 L CA -0.951 53.899 54.840 0.016 0.000 0.819 260 L CB 2.239 44.309 42.059 0.018 0.000 1.330 260 L HN 0.080 nan 8.230 nan 0.000 0.410 261 T N -1.265 113.297 114.554 0.013 0.000 2.788 261 T HA 0.344 4.694 4.350 -0.000 0.000 0.287 261 T C 1.270 175.978 174.700 0.012 0.000 1.007 261 T CA 0.068 62.175 62.100 0.012 0.000 1.005 261 T CB 1.404 70.279 68.868 0.011 0.000 1.012 261 T HN 0.662 nan 8.240 nan 0.000 0.530 262 A N -0.142 122.685 122.820 0.011 0.000 1.940 262 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 262 A C 2.452 180.042 177.584 0.011 0.000 1.176 262 A CA 1.894 53.938 52.037 0.012 0.000 0.631 262 A CB -1.157 17.849 19.000 0.011 0.000 0.814 262 A HN 0.963 nan 8.150 nan 0.000 0.446 263 Q N -0.528 119.278 119.800 0.010 0.000 2.079 263 Q HA -0.207 4.133 4.340 -0.000 0.000 0.200 263 Q C 1.313 177.318 176.000 0.010 0.000 0.974 263 Q CA 1.634 57.442 55.803 0.009 0.000 0.840 263 Q CB -0.150 28.594 28.738 0.009 0.000 0.898 263 Q HN 0.632 nan 8.270 nan 0.000 0.430 264 D N 0.539 120.946 120.400 0.012 0.000 2.104 264 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 264 D C 1.733 178.040 176.300 0.012 0.000 0.994 264 D CA 1.290 55.298 54.000 0.013 0.000 0.830 264 D CB -0.058 40.752 40.800 0.016 0.000 0.959 264 D HN 0.257 nan 8.370 nan 0.000 0.452 265 K N 0.564 120.971 120.400 0.012 0.000 2.097 265 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 265 K C 2.153 178.757 176.600 0.006 0.000 1.049 265 K CA 0.983 57.277 56.287 0.012 0.000 0.933 265 K CB -0.026 32.484 32.500 0.016 0.000 0.717 265 K HN 0.236 nan 8.250 nan 0.000 0.442 266 E N 0.734 120.937 120.200 0.005 0.000 2.072 266 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 266 E C 1.626 178.224 176.600 -0.004 0.000 0.985 266 E CA 1.123 57.523 56.400 -0.000 0.000 0.801 266 E CB 0.017 29.718 29.700 0.001 0.000 0.750 266 E HN 0.243 nan 8.360 nan 0.000 0.452 267 D N 0.756 121.156 120.400 -0.000 0.000 2.117 267 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 267 D C 1.994 178.291 176.300 -0.006 0.000 0.987 267 D CA 0.870 54.868 54.000 -0.002 0.000 0.829 267 D CB -0.148 40.654 40.800 0.004 0.000 0.961 267 D HN 0.183 nan 8.370 nan 0.000 0.460 268 I N 1.151 121.720 120.570 -0.002 0.000 2.179 268 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 268 I C 2.500 178.609 176.117 -0.013 0.000 1.088 268 I CA 1.002 62.300 61.300 -0.004 0.000 1.357 268 I CB -0.228 37.773 38.000 0.002 0.000 1.051 268 I HN -0.079 nan 8.210 nan 0.000 0.409 269 A N -0.118 122.694 122.820 -0.015 0.000 1.883 269 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 269 A C 2.504 180.069 177.584 -0.031 0.000 1.186 269 A CA 2.387 54.409 52.037 -0.026 0.000 0.624 269 A CB -0.927 18.058 19.000 -0.026 0.000 0.822 269 A HN 0.416 nan 8.150 nan 0.000 0.444 270 S N -0.755 114.930 115.700 -0.025 0.000 2.356 270 S HA -0.128 4.342 4.470 -0.000 0.000 0.223 270 S C 1.909 176.490 174.600 -0.030 0.000 1.032 270 S CA 1.728 59.912 58.200 -0.027 0.000 1.005 270 S CB -0.511 62.676 63.200 -0.021 0.000 0.867 270 S HN 0.296 nan 8.310 nan 0.000 0.449 271 V N 2.128 122.025 119.914 -0.028 0.000 2.427 271 V HA -0.068 4.052 4.120 -0.000 0.000 0.248 271 V C 2.890 178.965 176.094 -0.033 0.000 1.051 271 V CA 1.635 63.915 62.300 -0.033 0.000 1.048 271 V CB -1.359 30.446 31.823 -0.030 0.000 0.666 271 V HN 0.616 nan 8.190 nan 0.000 0.456 272 A N 0.220 123.022 122.820 -0.030 0.000 1.902 272 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 272 A C 2.322 179.884 177.584 -0.037 0.000 1.181 272 A CA 2.178 54.196 52.037 -0.032 0.000 0.623 272 A CB -0.498 18.483 19.000 -0.032 0.000 0.818 272 A HN 0.450 nan 8.150 nan 0.000 0.443 273 R N -0.030 120.446 120.500 -0.041 0.000 2.075 273 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 273 R C 2.165 178.442 176.300 -0.038 0.000 1.126 273 R CA 1.843 57.916 56.100 -0.044 0.000 0.963 273 R CB -0.421 29.850 30.300 -0.048 0.000 0.858 273 R HN 0.719 nan 8.270 nan 0.000 0.435 274 E N -0.059 120.119 120.200 -0.036 0.000 2.051 274 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 274 E C 1.581 178.161 176.600 -0.033 0.000 0.991 274 E CA 1.309 57.688 56.400 -0.034 0.000 0.799 274 E CB -0.024 29.653 29.700 -0.038 0.000 0.748 274 E HN 0.379 nan 8.360 nan 0.000 0.449 275 L N -0.662 120.541 121.223 -0.033 0.000 2.418 275 L HA 0.143 4.483 4.340 -0.000 0.000 0.218 275 L C 1.341 178.198 176.870 -0.022 0.000 1.125 275 L CA 0.504 55.327 54.840 -0.028 0.000 0.835 275 L CB 0.066 42.108 42.059 -0.030 0.000 0.953 275 L HN 0.435 nan 8.230 nan 0.000 0.454 276 G N 1.270 110.055 108.800 -0.025 0.000 2.171 276 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.238 276 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.238 276 G C 0.174 175.062 174.900 -0.018 0.000 1.039 276 G CA -0.341 44.746 45.100 -0.022 0.000 0.759 276 G HN 0.240 nan 8.290 nan 0.000 0.501 277 I N 0.443 121.000 120.570 -0.021 0.000 2.815 277 I HA 0.019 4.189 4.170 -0.000 0.000 0.291 277 I C 1.311 177.417 176.117 -0.019 0.000 1.209 277 I CA 0.103 61.393 61.300 -0.018 0.000 1.431 277 I CB 0.460 38.447 38.000 -0.022 0.000 1.351 277 I HN 0.112 nan 8.210 nan 0.000 0.585 278 D N 4.176 124.570 120.400 -0.011 0.000 2.317 278 D HA 0.116 4.756 4.640 -0.000 0.000 0.211 278 D C 0.672 176.950 176.300 -0.036 0.000 0.966 278 D CA 0.567 54.559 54.000 -0.014 0.000 0.876 278 D CB 0.481 41.288 40.800 0.010 0.000 0.927 278 D HN 0.762 nan 8.370 nan 0.000 0.519 279 G N -0.410 108.366 108.800 -0.041 0.000 2.441 279 G HA2 0.493 4.453 3.960 -0.000 0.000 0.294 279 G HA3 0.493 4.453 3.960 -0.000 0.000 0.294 279 G C -2.024 172.848 174.900 -0.046 0.000 1.393 279 G CA -0.830 44.234 45.100 -0.060 0.000 0.796 279 G HN 0.030 nan 8.290 nan 0.000 0.494 280 L N 0.194 121.391 121.223 -0.044 0.000 2.408 280 L HA 0.589 4.929 4.340 -0.000 0.000 0.268 280 L C -0.502 176.358 176.870 -0.017 0.000 0.986 280 L CA -0.787 54.041 54.840 -0.021 0.000 0.820 280 L CB 2.466 44.519 42.059 -0.009 0.000 1.303 280 L HN 0.377 nan 8.230 nan 0.000 0.411 281 I N 3.443 124.017 120.570 0.006 0.000 2.307 281 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 281 I C -0.441 175.697 176.117 0.035 0.000 1.021 281 I CA -0.671 60.645 61.300 0.027 0.000 1.224 281 I CB 1.746 39.783 38.000 0.062 0.000 1.376 281 I HN 0.218 nan 8.210 nan 0.000 0.470 282 V N 5.816 125.749 119.914 0.033 0.000 2.334 282 V HA 0.309 4.429 4.120 -0.000 0.000 0.267 282 V C 0.005 176.123 176.094 0.041 0.000 1.040 282 V CA 0.005 62.326 62.300 0.035 0.000 0.866 282 V CB 0.562 32.404 31.823 0.033 0.000 1.019 282 V HN 0.965 nan 8.190 nan 0.000 0.468 283 T N 3.998 118.578 114.554 0.043 0.000 1.256 283 T HA -0.145 4.205 4.350 -0.000 0.000 0.701 283 T C -0.167 174.565 174.700 0.054 0.000 0.968 283 T CA -0.207 61.919 62.100 0.044 0.000 3.707 283 T CB -0.616 68.274 68.868 0.036 0.000 2.124 283 T HN 0.770 nan 8.240 nan 0.000 0.419 284 N N 1.283 120.017 118.700 0.056 0.000 2.443 284 N HA 0.514 5.254 4.740 -0.000 0.000 0.294 284 N C 0.921 176.459 175.510 0.047 0.000 1.289 284 N CA 0.385 53.475 53.050 0.066 0.000 0.966 284 N CB 0.713 39.242 38.487 0.071 0.000 1.122 284 N HN 0.812 nan 8.380 nan 0.000 0.569 285 T N -2.367 112.212 114.554 0.041 0.000 2.766 285 T HA 0.211 4.561 4.350 -0.000 0.000 0.295 285 T C 0.432 175.142 174.700 0.017 0.000 1.024 285 T CA -0.429 61.685 62.100 0.023 0.000 1.018 285 T CB 0.641 69.519 68.868 0.015 0.000 1.002 285 T HN 0.411 nan 8.240 nan 0.000 0.532 286 T N -0.238 114.322 114.554 0.010 0.000 2.856 286 T HA 0.414 4.764 4.350 -0.000 0.000 0.283 286 T C 1.054 175.753 174.700 -0.001 0.000 1.008 286 T CA -0.439 61.664 62.100 0.005 0.000 0.997 286 T CB 1.017 69.887 68.868 0.004 0.000 0.992 286 T HN 0.834 nan 8.240 nan 0.000 0.454 287 V N 2.268 122.180 119.914 -0.003 0.000 3.623 287 V HA 0.285 4.405 4.120 -0.000 0.000 0.271 287 V C 0.966 177.052 176.094 -0.013 0.000 1.248 287 V CA 0.320 62.614 62.300 -0.009 0.000 1.156 287 V CB -1.350 30.467 31.823 -0.010 0.000 0.870 287 V HN 0.796 nan 8.190 nan 0.000 0.453 288 S N 1.359 117.052 115.700 -0.011 0.000 2.632 288 S HA 0.619 5.089 4.470 -0.000 0.000 0.271 288 S C 0.003 174.592 174.600 -0.018 0.000 1.260 288 S CA -0.807 57.385 58.200 -0.014 0.000 1.010 288 S CB 1.354 64.548 63.200 -0.009 0.000 0.965 288 S HN 0.498 nan 8.310 nan 0.000 0.534 289 R N 1.677 122.164 120.500 -0.022 0.000 2.407 289 R HA 0.393 4.733 4.340 -0.000 0.000 0.298 289 R C -2.987 173.299 176.300 -0.024 0.000 1.166 289 R CA -1.692 54.392 56.100 -0.027 0.000 1.006 289 R CB 0.455 30.734 30.300 -0.035 0.000 1.145 289 R HN 0.548 nan 8.270 nan 0.000 0.538 290 P HA -0.033 nan 4.420 nan 0.000 0.265 290 P C 0.124 177.410 177.300 -0.023 0.000 1.187 290 P CA -0.145 62.942 63.100 -0.021 0.000 0.766 290 P CB 0.592 32.280 31.700 -0.021 0.000 0.820 291 V N 2.596 122.498 119.914 -0.020 0.000 2.763 291 V HA 0.284 4.404 4.120 -0.000 0.000 0.306 291 V C 1.573 177.653 176.094 -0.022 0.000 1.059 291 V CA 1.829 64.117 62.300 -0.020 0.000 1.138 291 V CB 0.108 31.920 31.823 -0.017 0.000 0.940 291 V HN 1.043 nan 8.190 nan 0.000 0.489 292 G N 3.705 112.491 108.800 -0.023 0.000 2.176 292 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.232 292 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.232 292 G C 0.039 174.921 174.900 -0.030 0.000 0.986 292 G CA -0.114 44.971 45.100 -0.025 0.000 0.643 292 G HN 0.559 nan 8.290 nan 0.000 0.522 293 L N 0.550 121.754 121.223 -0.031 0.000 2.455 293 L HA 0.283 4.623 4.340 -0.000 0.000 0.272 293 L C 1.657 178.507 176.870 -0.033 0.000 1.174 293 L CA 0.209 55.028 54.840 -0.035 0.000 0.869 293 L CB 1.018 43.056 42.059 -0.035 0.000 1.130 293 L HN 0.291 nan 8.230 nan 0.000 0.474 294 Q N 1.945 121.724 119.800 -0.035 0.000 2.352 294 Q HA 0.131 4.471 4.340 -0.000 0.000 0.212 294 Q C 0.930 176.915 176.000 -0.024 0.000 0.888 294 Q CA -0.149 55.636 55.803 -0.029 0.000 0.934 294 Q CB 0.754 29.474 28.738 -0.030 0.000 1.093 294 Q HN 0.847 nan 8.270 nan 0.000 0.523 295 G N 0.344 109.130 108.800 -0.025 0.000 2.313 295 G HA2 0.203 4.163 3.960 -0.000 0.000 0.250 295 G HA3 0.203 4.163 3.960 -0.000 0.000 0.250 295 G C 0.812 175.701 174.900 -0.017 0.000 1.281 295 G CA 0.338 45.431 45.100 -0.011 0.000 0.917 295 G HN 0.277 nan 8.290 nan 0.000 0.501 296 A N 2.735 125.550 122.820 -0.009 0.000 2.024 296 A HA -0.037 4.283 4.320 -0.000 0.000 0.220 296 A C 2.055 179.613 177.584 -0.043 0.000 1.164 296 A CA 0.863 52.888 52.037 -0.020 0.000 0.643 296 A CB -0.126 18.870 19.000 -0.007 0.000 0.806 296 A HN 0.621 nan 8.150 nan 0.000 0.451 297 L N -0.078 121.119 121.223 -0.044 0.000 2.627 297 L HA 0.034 4.374 4.340 -0.000 0.000 0.232 297 L C 2.266 179.041 176.870 -0.158 0.000 1.150 297 L CA 0.244 55.014 54.840 -0.117 0.000 0.917 297 L CB -0.219 41.792 42.059 -0.081 0.000 1.104 297 L HN 0.516 nan 8.230 nan 0.000 0.445 298 R N -0.268 120.174 120.500 -0.096 0.000 2.200 298 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 298 R C 1.933 178.166 176.300 -0.111 0.000 1.127 298 R CA 1.569 57.616 56.100 -0.088 0.000 0.989 298 R CB -0.808 29.457 30.300 -0.057 0.000 0.869 298 R HN 0.381 nan 8.270 nan 0.000 0.459 299 S N 0.016 115.640 115.700 -0.127 0.000 2.522 299 S HA 0.011 4.481 4.470 -0.000 0.000 0.227 299 S C 0.379 174.878 174.600 -0.169 0.000 0.986 299 S CA -0.082 58.045 58.200 -0.122 0.000 0.929 299 S CB -0.023 63.116 63.200 -0.101 0.000 0.769 299 S HN 0.205 nan 8.310 nan 0.000 0.529 300 E N 2.612 122.647 120.200 -0.274 0.000 2.415 300 E HA 0.179 4.529 4.350 -0.000 0.000 0.262 300 E C -0.028 176.435 176.600 -0.229 0.000 1.038 300 E CA 0.309 56.477 56.400 -0.385 0.000 0.921 300 E CB 0.528 29.692 29.700 -0.894 0.000 0.950 300 E HN 0.204 nan 8.360 nan 0.000 0.438 301 T N 1.057 115.514 114.554 -0.160 0.000 2.899 301 T HA 0.543 4.893 4.350 -0.000 0.000 0.295 301 T C 0.405 175.090 174.700 -0.026 0.000 1.033 301 T CA 0.447 62.504 62.100 -0.071 0.000 1.084 301 T CB 0.958 69.802 68.868 -0.041 0.000 0.979 301 T HN 0.658 nan 8.240 nan 0.000 0.532 302 G N 0.354 109.148 108.800 -0.010 0.000 2.331 302 G HA2 0.366 4.326 3.960 -0.000 0.000 0.402 302 G HA3 0.366 4.326 3.960 -0.000 0.000 0.402 302 G C -0.389 174.514 174.900 0.005 0.000 1.275 302 G CA -0.544 44.565 45.100 0.014 0.000 1.003 302 G HN 0.922 nan 8.290 nan 0.000 0.500 303 G N -0.879 107.928 108.800 0.013 0.000 2.332 303 G HA2 0.692 4.652 3.960 -0.000 0.000 0.310 303 G HA3 0.692 4.652 3.960 -0.000 0.000 0.310 303 G C -0.481 174.425 174.900 0.010 0.000 1.123 303 G CA -0.190 44.914 45.100 0.007 0.000 0.873 303 G HN 1.296 nan 8.290 nan 0.000 0.460 304 L N 2.987 124.212 121.223 0.004 0.000 2.312 304 L HA 0.703 5.043 4.340 -0.000 0.000 0.281 304 L C 0.572 177.442 176.870 0.000 0.000 1.070 304 L CA -0.084 54.758 54.840 0.004 0.000 0.805 304 L CB 1.408 43.465 42.059 -0.003 0.000 1.174 304 L HN 0.648 nan 8.230 nan 0.000 0.434 305 S N 2.787 118.486 115.700 -0.002 0.000 2.811 305 S HA 1.031 5.501 4.470 -0.000 0.000 0.311 305 S C 0.030 174.637 174.600 0.012 0.000 1.152 305 S CA -0.220 57.976 58.200 -0.007 0.000 0.864 305 S CB 1.097 64.265 63.200 -0.054 0.000 1.226 305 S HN 1.775 nan 8.310 nan 0.000 0.541 306 G N 1.189 110.002 108.800 0.022 0.000 2.615 306 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 306 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 306 G C 0.363 175.264 174.900 0.003 0.000 1.339 306 G CA 0.265 45.388 45.100 0.038 0.000 0.884 306 G HN 0.977 nan 8.290 nan 0.000 0.559 307 K N 0.832 121.214 120.400 -0.030 0.000 2.089 307 K HA -0.116 4.204 4.320 -0.000 0.000 0.210 307 K C -0.150 176.429 176.600 -0.034 0.000 1.048 307 K CA 2.326 58.588 56.287 -0.042 0.000 0.926 307 K CB -0.863 31.588 32.500 -0.082 0.000 0.714 307 K HN 0.321 nan 8.250 nan 0.000 0.448 308 P HA -0.128 nan 4.420 nan 0.000 0.225 308 P C 0.828 178.118 177.300 -0.016 0.000 1.148 308 P CA 0.793 63.876 63.100 -0.029 0.000 0.779 308 P CB 0.127 31.808 31.700 -0.032 0.000 0.780 309 L N -1.524 119.694 121.223 -0.009 0.000 2.554 309 L HA 0.251 4.591 4.340 -0.000 0.000 0.225 309 L C 2.240 179.112 176.870 0.004 0.000 1.104 309 L CA 0.700 55.541 54.840 0.001 0.000 0.866 309 L CB -0.573 41.490 42.059 0.007 0.000 1.047 309 L HN -0.287 nan 8.230 nan 0.000 0.468 310 R N 0.037 120.537 120.500 0.000 0.000 2.122 310 R HA -0.212 4.128 4.340 -0.000 0.000 0.236 310 R C 1.439 177.740 176.300 0.002 0.000 1.129 310 R CA 2.484 58.585 56.100 0.002 0.000 0.925 310 R CB -0.270 30.028 30.300 -0.004 0.000 0.850 310 R HN 0.405 nan 8.270 nan 0.000 0.431 311 D N 0.252 120.650 120.400 -0.003 0.000 2.194 311 D HA -0.120 4.520 4.640 -0.000 0.000 0.204 311 D C 1.859 178.160 176.300 0.002 0.000 0.964 311 D CA 0.558 54.557 54.000 -0.002 0.000 0.846 311 D CB -0.219 40.577 40.800 -0.006 0.000 0.962 311 D HN 0.194 nan 8.370 nan 0.000 0.490 312 L N 0.831 122.055 121.223 0.003 0.000 2.017 312 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 312 L C 2.245 179.122 176.870 0.012 0.000 1.073 312 L CA 1.670 56.514 54.840 0.006 0.000 0.745 312 L CB -0.909 41.153 42.059 0.005 0.000 0.894 312 L HN -0.094 nan 8.230 nan 0.000 0.432 313 S N -1.449 114.259 115.700 0.013 0.000 2.359 313 S HA -0.221 4.249 4.470 -0.000 0.000 0.224 313 S C 1.938 176.549 174.600 0.019 0.000 1.035 313 S CA 2.014 60.226 58.200 0.019 0.000 1.018 313 S CB -0.611 62.602 63.200 0.021 0.000 0.876 313 S HN 0.682 nan 8.310 nan 0.000 0.448 314 T N 1.481 116.043 114.554 0.013 0.000 2.746 314 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 314 T C 1.940 176.650 174.700 0.017 0.000 1.039 314 T CA 1.722 63.827 62.100 0.009 0.000 1.142 314 T CB -0.534 68.334 68.868 -0.001 0.000 0.866 314 T HN 0.419 nan 8.240 nan 0.000 0.444 315 Q N 1.019 120.829 119.800 0.016 0.000 2.135 315 Q HA -0.097 4.243 4.340 -0.000 0.000 0.204 315 Q C 2.257 178.279 176.000 0.038 0.000 0.981 315 Q CA 1.904 57.720 55.803 0.023 0.000 0.856 315 Q CB -0.953 27.794 28.738 0.016 0.000 0.902 315 Q HN 0.495 nan 8.270 nan 0.000 0.425 316 T N 0.503 115.077 114.554 0.034 0.000 2.821 316 T HA -0.053 4.297 4.350 -0.000 0.000 0.267 316 T C 1.750 176.482 174.700 0.053 0.000 1.046 316 T CA 1.301 63.425 62.100 0.040 0.000 1.139 316 T CB -0.181 68.706 68.868 0.032 0.000 0.871 316 T HN 0.269 nan 8.240 nan 0.000 0.454 317 I N 0.726 121.327 120.570 0.051 0.000 2.252 317 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 317 I C 2.826 179.009 176.117 0.111 0.000 1.102 317 I CA 1.203 62.540 61.300 0.062 0.000 1.385 317 I CB -0.337 37.683 38.000 0.033 0.000 1.064 317 I HN 0.135 nan 8.210 nan 0.000 0.414 318 R N 0.803 121.374 120.500 0.119 0.000 2.083 318 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 318 R C 2.180 178.627 176.300 0.244 0.000 1.137 318 R CA 1.686 57.921 56.100 0.225 0.000 0.951 318 R CB -0.448 29.928 30.300 0.127 0.000 0.851 318 R HN 0.476 nan 8.270 nan 0.000 0.434 319 E N 0.006 120.291 120.200 0.142 0.000 2.051 319 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 319 E C 2.065 178.718 176.600 0.089 0.000 0.991 319 E CA 1.131 57.597 56.400 0.110 0.000 0.799 319 E CB 0.016 29.757 29.700 0.068 0.000 0.748 319 E HN 0.172 nan 8.360 nan 0.000 0.449 320 M N -0.386 119.262 119.600 0.079 0.000 2.229 320 M HA -0.135 4.345 4.480 -0.000 0.000 0.264 320 M C 2.113 178.436 176.300 0.037 0.000 1.063 320 M CA 1.319 56.647 55.300 0.047 0.000 1.114 320 M CB -0.894 31.732 32.600 0.043 0.000 1.387 320 M HN 0.185 nan 8.290 nan 0.000 0.420 321 Y N 1.131 121.384 120.300 -0.079 0.000 2.163 321 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 321 Y C 2.402 178.168 175.900 -0.223 0.000 1.136 321 Y CA 2.020 60.009 58.100 -0.185 0.000 1.147 321 Y CB -0.267 38.011 38.460 -0.303 0.000 0.987 321 Y HN 0.190 nan 8.280 nan 0.000 0.509 322 A N 0.344 123.152 122.820 -0.019 0.000 1.858 322 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 322 A C 2.255 179.798 177.584 -0.069 0.000 1.190 322 A CA 1.790 53.809 52.037 -0.029 0.000 0.617 322 A CB -1.247 17.835 19.000 0.137 0.000 0.827 322 A HN 0.531 nan 8.150 nan 0.000 0.443 323 L N 0.070 121.275 121.223 -0.030 0.000 2.189 323 L HA -0.169 4.171 4.340 -0.000 0.000 0.214 323 L C 2.380 179.203 176.870 -0.078 0.000 1.097 323 L CA 1.758 56.576 54.840 -0.037 0.000 0.764 323 L CB -0.654 41.396 42.059 -0.014 0.000 0.900 323 L HN 0.684 nan 8.230 nan 0.000 0.436 324 T N -4.869 109.606 114.554 -0.131 0.000 3.105 324 T HA 0.141 4.491 4.350 -0.000 0.000 0.253 324 T C 0.713 175.268 174.700 -0.242 0.000 1.047 324 T CA -0.315 61.688 62.100 -0.161 0.000 0.944 324 T CB 0.317 69.092 68.868 -0.155 0.000 1.016 324 T HN 0.336 nan 8.240 nan 0.000 0.544 325 Q N 0.481 120.114 119.800 -0.279 0.000 2.481 325 Q HA -0.203 4.137 4.340 -0.000 0.000 0.272 325 Q C 1.205 176.903 176.000 -0.503 0.000 1.157 325 Q CA 0.617 56.234 55.803 -0.310 0.000 0.935 325 Q CB -2.233 26.401 28.738 -0.174 0.000 1.338 325 Q HN 0.996 nan 8.270 nan 0.000 0.494 326 G N -0.496 107.721 108.800 -0.971 0.000 2.175 326 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.265 326 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.265 326 G C 0.597 175.193 174.900 -0.506 0.000 0.979 326 G CA 0.809 45.118 45.100 -1.319 0.000 0.663 326 G HN 0.474 nan 8.290 nan 0.000 0.533 327 R N -0.593 119.702 120.500 -0.341 0.000 2.310 327 R HA 0.408 4.748 4.340 -0.000 0.000 0.202 327 R C 0.785 177.003 176.300 -0.137 0.000 0.933 327 R CA 0.449 56.439 56.100 -0.183 0.000 1.054 327 R CB 0.322 30.537 30.300 -0.141 0.000 0.985 327 R HN 0.492 nan 8.270 nan 0.000 0.489 328 I N 1.676 122.154 120.570 -0.153 0.000 2.439 328 I HA 0.283 4.453 4.170 -0.000 0.000 0.283 328 I C -2.403 173.678 176.117 -0.061 0.000 1.023 328 I CA -2.750 58.494 61.300 -0.093 0.000 1.100 328 I CB 2.035 39.986 38.000 -0.083 0.000 1.238 328 I HN -0.301 nan 8.210 nan 0.000 0.445 329 P HA 0.055 nan 4.420 nan 0.000 0.259 329 P C -0.736 176.532 177.300 -0.053 0.000 1.163 329 P CA 0.683 63.750 63.100 -0.055 0.000 0.760 329 P CB 0.377 32.023 31.700 -0.091 0.000 0.762 330 I N 4.263 124.815 120.570 -0.029 0.000 2.433 330 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 330 I C 0.207 176.288 176.117 -0.060 0.000 1.001 330 I CA -0.752 60.534 61.300 -0.024 0.000 1.119 330 I CB 1.606 39.629 38.000 0.038 0.000 1.289 330 I HN 0.128 nan 8.210 nan 0.000 0.438 331 I N 5.374 125.909 120.570 -0.058 0.000 2.307 331 I HA 0.294 4.464 4.170 -0.000 0.000 0.289 331 I C 0.754 176.881 176.117 0.017 0.000 1.021 331 I CA -0.287 60.991 61.300 -0.035 0.000 1.224 331 I CB 1.204 39.192 38.000 -0.020 0.000 1.376 331 I HN 0.618 nan 8.210 nan 0.000 0.470 332 G N 5.426 114.238 108.800 0.020 0.000 2.390 332 G HA2 0.474 4.434 3.960 -0.000 0.000 0.270 332 G HA3 0.474 4.434 3.960 -0.000 0.000 0.270 332 G C -0.925 174.003 174.900 0.048 0.000 1.211 332 G CA -0.232 44.885 45.100 0.027 0.000 0.842 332 G HN 0.419 nan 8.290 nan 0.000 0.519 333 V N 1.441 121.383 119.914 0.047 0.000 2.969 333 V HA 0.912 5.032 4.120 -0.000 0.000 0.304 333 V C -0.213 175.911 176.094 0.049 0.000 1.192 333 V CA 0.545 62.879 62.300 0.056 0.000 0.962 333 V CB 1.793 33.658 31.823 0.070 0.000 1.045 333 V HN 2.130 nan 8.190 nan 0.000 0.428 334 G N 3.485 112.315 108.800 0.049 0.000 2.897 334 G HA2 0.522 4.482 3.960 -0.000 0.000 0.392 334 G HA3 0.522 4.482 3.960 -0.000 0.000 0.392 334 G C 0.632 175.551 174.900 0.033 0.000 1.263 334 G CA 0.239 45.363 45.100 0.040 0.000 1.185 334 G HN 2.399 nan 8.290 nan 0.000 0.573 335 G N -0.437 108.384 108.800 0.036 0.000 2.225 335 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.267 335 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.267 335 G C 0.602 175.520 174.900 0.029 0.000 1.024 335 G CA 0.637 45.754 45.100 0.028 0.000 0.784 335 G HN 1.791 nan 8.290 nan 0.000 0.507 336 V N 0.681 120.619 119.914 0.041 0.000 2.427 336 V HA 0.441 4.561 4.120 -0.000 0.000 0.268 336 V C 1.117 177.235 176.094 0.040 0.000 1.046 336 V CA 1.064 63.386 62.300 0.036 0.000 0.970 336 V CB 1.437 33.285 31.823 0.042 0.000 1.001 336 V HN 0.327 nan 8.190 nan 0.000 0.476 337 S N 2.230 117.945 115.700 0.026 0.000 2.687 337 S HA 0.204 4.674 4.470 -0.000 0.000 0.247 337 S C 0.432 175.036 174.600 0.007 0.000 1.050 337 S CA 0.149 58.365 58.200 0.025 0.000 1.063 337 S CB 0.588 63.802 63.200 0.024 0.000 1.039 337 S HN 0.877 nan 8.310 nan 0.000 0.580 338 S N -0.734 114.967 115.700 0.001 0.000 2.638 338 S HA 0.669 5.139 4.470 -0.000 0.000 0.274 338 S C 1.011 175.604 174.600 -0.011 0.000 1.157 338 S CA -0.210 57.984 58.200 -0.010 0.000 0.826 338 S CB 0.920 64.115 63.200 -0.007 0.000 1.139 338 S HN 0.075 nan 8.310 nan 0.000 0.474 339 G N 0.302 109.092 108.800 -0.018 0.000 2.432 339 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 339 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 339 G C 1.179 176.079 174.900 -0.001 0.000 1.135 339 G CA 1.282 46.375 45.100 -0.012 0.000 0.767 339 G HN 0.783 nan 8.290 nan 0.000 0.550 340 Q N 0.907 120.708 119.800 0.001 0.000 2.050 340 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 340 Q C 2.012 178.013 176.000 0.001 0.000 0.980 340 Q CA 2.029 57.835 55.803 0.006 0.000 0.840 340 Q CB -0.295 28.446 28.738 0.005 0.000 0.898 340 Q HN 0.376 nan 8.270 nan 0.000 0.424 341 D N 0.028 120.428 120.400 0.000 0.000 2.123 341 D HA -0.162 4.477 4.640 -0.000 0.000 0.196 341 D C 1.715 178.014 176.300 -0.000 0.000 0.992 341 D CA 1.560 55.560 54.000 0.001 0.000 0.833 341 D CB -0.498 40.305 40.800 0.005 0.000 0.954 341 D HN 0.443 nan 8.370 nan 0.000 0.455 342 A N 0.855 123.676 122.820 0.002 0.000 1.877 342 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 342 A C 2.171 179.744 177.584 -0.017 0.000 1.186 342 A CA 1.024 53.061 52.037 0.001 0.000 0.620 342 A CB -0.758 18.248 19.000 0.009 0.000 0.822 342 A HN 0.223 nan 8.150 nan 0.000 0.443 343 L N 0.172 121.384 121.223 -0.019 0.000 2.083 343 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 343 L C 2.165 179.007 176.870 -0.046 0.000 1.083 343 L CA 2.303 57.120 54.840 -0.038 0.000 0.752 343 L CB -0.697 41.357 42.059 -0.009 0.000 0.899 343 L HN 0.530 nan 8.230 nan 0.000 0.433 344 E N -0.702 119.483 120.200 -0.025 0.000 2.077 344 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 344 E C 2.154 178.728 176.600 -0.042 0.000 0.989 344 E CA 1.409 57.792 56.400 -0.028 0.000 0.800 344 E CB -0.054 29.637 29.700 -0.015 0.000 0.746 344 E HN 0.495 nan 8.360 nan 0.000 0.452 345 K N 0.341 120.719 120.400 -0.036 0.000 2.057 345 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 345 K C 2.145 178.701 176.600 -0.072 0.000 1.050 345 K CA 0.847 57.111 56.287 -0.038 0.000 0.935 345 K CB -0.038 32.452 32.500 -0.016 0.000 0.715 345 K HN 0.096 nan 8.250 nan 0.000 0.439 346 I N 1.337 121.856 120.570 -0.086 0.000 2.179 346 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 346 I C 2.393 178.404 176.117 -0.177 0.000 1.088 346 I CA 1.412 62.634 61.300 -0.130 0.000 1.357 346 I CB -0.188 37.728 38.000 -0.140 0.000 1.051 346 I HN 0.223 nan 8.210 nan 0.000 0.409 347 Q N 0.311 120.014 119.800 -0.162 0.000 2.167 347 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 347 Q C 2.292 178.206 176.000 -0.144 0.000 0.970 347 Q CA 1.468 57.176 55.803 -0.158 0.000 0.855 347 Q CB -0.186 28.494 28.738 -0.095 0.000 0.911 347 Q HN 0.578 nan 8.270 nan 0.000 0.438 348 A N -0.385 122.362 122.820 -0.122 0.000 2.167 348 A HA 0.161 4.481 4.320 -0.000 0.000 0.214 348 A C 1.519 179.018 177.584 -0.141 0.000 1.151 348 A CA 1.258 53.244 52.037 -0.085 0.000 0.735 348 A CB 0.058 19.035 19.000 -0.039 0.000 0.802 348 A HN 0.479 nan 8.150 nan 0.000 0.467 349 G N -2.924 105.681 108.800 -0.324 0.000 2.902 349 G HA2 0.292 4.252 3.960 -0.000 0.000 0.215 349 G HA3 0.292 4.252 3.960 -0.000 0.000 0.215 349 G C 0.284 175.039 174.900 -0.242 0.000 0.976 349 G CA 0.015 44.720 45.100 -0.657 0.000 0.794 349 G HN 1.223 nan 8.290 nan 0.000 0.557 350 A N 0.693 123.429 122.820 -0.139 0.000 2.401 350 A HA 0.745 5.065 4.320 -0.000 0.000 0.259 350 A C 1.329 178.855 177.584 -0.098 0.000 1.103 350 A CA 1.009 52.999 52.037 -0.079 0.000 0.789 350 A CB 0.847 19.816 19.000 -0.053 0.000 1.035 350 A HN 0.628 nan 8.150 nan 0.000 0.491 351 S N 0.962 116.601 115.700 -0.102 0.000 2.470 351 S HA 0.277 4.747 4.470 -0.000 0.000 0.222 351 S C 0.389 174.878 174.600 -0.186 0.000 1.024 351 S CA 0.498 58.615 58.200 -0.138 0.000 0.931 351 S CB -0.298 62.807 63.200 -0.158 0.000 0.791 351 S HN 0.586 nan 8.310 nan 0.000 0.513 352 L N 0.605 121.722 121.223 -0.177 0.000 2.479 352 L HA 0.683 5.022 4.340 -0.000 0.000 0.255 352 L C -1.003 175.887 176.870 0.034 0.000 1.026 352 L CA -1.052 53.706 54.840 -0.137 0.000 0.842 352 L CB 2.176 43.981 42.059 -0.423 0.000 1.444 352 L HN -0.035 nan 8.230 nan 0.000 0.409 353 V N -1.255 118.765 119.914 0.176 0.000 3.102 353 V HA 0.721 4.841 4.120 -0.000 0.000 0.312 353 V C -1.163 175.042 176.094 0.183 0.000 1.135 353 V CA -0.504 61.885 62.300 0.148 0.000 1.022 353 V CB 2.115 33.988 31.823 0.083 0.000 1.056 353 V HN 0.883 nan 8.190 nan 0.000 0.436 354 Q N 1.026 120.879 119.800 0.088 0.000 2.456 354 Q HA 0.844 5.184 4.340 -0.000 0.000 0.283 354 Q C -1.708 174.311 176.000 0.032 0.000 1.084 354 Q CA -0.845 54.953 55.803 -0.008 0.000 0.801 354 Q CB 2.809 31.531 28.738 -0.026 0.000 1.434 354 Q HN 0.939 nan 8.270 nan 0.000 0.419 355 L N -2.282 118.954 121.223 0.021 0.000 2.469 355 L HA 0.588 4.928 4.340 -0.000 0.000 0.256 355 L C -1.124 175.808 176.870 0.103 0.000 1.006 355 L CA -0.400 54.492 54.840 0.088 0.000 0.832 355 L CB 1.229 43.356 42.059 0.114 0.000 1.421 355 L HN 0.881 nan 8.230 nan 0.000 0.410 356 Y N -0.334 119.956 120.300 -0.018 0.000 3.341 356 Y HA 0.009 4.559 4.550 -0.000 0.000 0.179 356 Y C 1.562 177.455 175.900 -0.012 0.000 0.929 356 Y CA 0.493 58.566 58.100 -0.045 0.000 1.758 356 Y CB 0.747 39.195 38.460 -0.021 0.000 1.446 356 Y HN 0.645 nan 8.280 nan 0.000 0.337 357 T N 1.896 116.557 114.554 0.177 0.000 2.778 357 T HA -0.212 4.138 4.350 -0.000 0.000 0.269 357 T C 1.734 176.550 174.700 0.192 0.000 1.050 357 T CA 1.426 63.577 62.100 0.086 0.000 1.137 357 T CB -0.548 68.359 68.868 0.064 0.000 0.860 357 T HN 0.503 nan 8.240 nan 0.000 0.468 358 A N 1.149 124.077 122.820 0.179 0.000 1.972 358 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 358 A C 2.186 179.848 177.584 0.129 0.000 1.169 358 A CA 1.027 53.167 52.037 0.171 0.000 0.635 358 A CB -0.724 18.342 19.000 0.110 0.000 0.810 358 A HN 0.407 nan 8.150 nan 0.000 0.446 359 L N -0.066 121.216 121.223 0.098 0.000 2.127 359 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 359 L C 2.134 179.006 176.870 0.004 0.000 1.089 359 L CA 1.605 56.465 54.840 0.033 0.000 0.757 359 L CB -0.375 41.672 42.059 -0.020 0.000 0.899 359 L HN 0.460 nan 8.230 nan 0.000 0.434 360 I N -1.992 118.566 120.570 -0.021 0.000 2.353 360 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 360 I C 1.590 177.503 176.117 -0.339 0.000 1.119 360 I CA 1.270 62.442 61.300 -0.214 0.000 1.417 360 I CB -0.204 37.553 38.000 -0.406 0.000 1.078 360 I HN 0.129 nan 8.210 nan 0.000 0.421 361 F N -0.420 119.546 119.950 0.027 0.000 2.746 361 F HA 0.191 4.718 4.527 -0.000 0.000 0.297 361 F C 1.727 177.534 175.800 0.012 0.000 1.113 361 F CA 0.389 58.400 58.000 0.017 0.000 1.367 361 F CB 0.236 39.242 39.000 0.010 0.000 1.111 361 F HN -0.114 nan 8.300 nan 0.000 0.590 362 L N -1.181 120.130 121.223 0.147 0.000 2.781 362 L HA 0.475 4.815 4.340 -0.000 0.000 0.245 362 L C 0.959 177.851 176.870 0.037 0.000 1.118 362 L CA 0.225 55.115 54.840 0.085 0.000 0.918 362 L CB -0.068 42.032 42.059 0.068 0.000 1.246 362 L HN 0.142 nan 8.230 nan 0.000 0.526 363 G N 1.114 109.926 108.800 0.021 0.000 2.795 363 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.664 363 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.664 363 G C -2.291 172.595 174.900 -0.024 0.000 1.381 363 G CA -0.498 44.602 45.100 -0.000 0.000 0.853 363 G HN -0.020 nan 8.290 nan 0.000 0.545 364 P HA -0.033 nan 4.420 nan 0.000 0.217 364 P C -1.147 176.094 177.300 -0.098 0.000 1.148 364 P CA 2.103 65.161 63.100 -0.069 0.000 0.828 364 P CB -0.354 31.322 31.700 -0.041 0.000 0.783 365 P HA -0.116 nan 4.420 nan 0.000 0.221 365 P C 1.633 178.869 177.300 -0.105 0.000 1.145 365 P CA 0.792 63.847 63.100 -0.075 0.000 0.795 365 P CB -0.355 31.322 31.700 -0.039 0.000 0.775 366 V N -0.479 119.379 119.914 -0.094 0.000 2.490 366 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 366 V C 2.052 178.047 176.094 -0.165 0.000 1.061 366 V CA 1.700 63.944 62.300 -0.094 0.000 1.064 366 V CB -0.711 31.088 31.823 -0.040 0.000 0.670 366 V HN -0.063 nan 8.190 nan 0.000 0.461 367 V N -0.492 119.264 119.914 -0.265 0.000 2.261 367 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 367 V C 2.428 178.301 176.094 -0.370 0.000 1.047 367 V CA 2.190 64.235 62.300 -0.424 0.000 1.015 367 V CB -0.616 30.731 31.823 -0.794 0.000 0.642 367 V HN 0.427 nan 8.190 nan 0.000 0.446 368 V N -0.085 119.621 119.914 -0.347 0.000 2.453 368 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 368 V C 2.580 178.405 176.094 -0.449 0.000 1.048 368 V CA 2.149 64.177 62.300 -0.453 0.000 1.049 368 V CB -0.790 30.842 31.823 -0.318 0.000 0.672 368 V HN 0.475 nan 8.190 nan 0.000 0.457 369 R N -0.036 120.304 120.500 -0.267 0.000 2.091 369 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 369 R C 2.197 178.391 176.300 -0.176 0.000 1.136 369 R CA 1.817 57.804 56.100 -0.188 0.000 0.959 369 R CB -0.317 29.916 30.300 -0.111 0.000 0.856 369 R HN 0.392 nan 8.270 nan 0.000 0.437 370 V N 1.306 121.119 119.914 -0.168 0.000 2.358 370 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 370 V C 2.200 178.213 176.094 -0.135 0.000 1.047 370 V CA 1.883 64.114 62.300 -0.116 0.000 1.035 370 V CB -0.368 31.406 31.823 -0.081 0.000 0.658 370 V HN 0.377 nan 8.190 nan 0.000 0.452 371 K N -0.211 120.048 120.400 -0.234 0.000 2.057 371 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 371 K C 2.394 178.865 176.600 -0.215 0.000 1.049 371 K CA 1.450 57.598 56.287 -0.231 0.000 0.931 371 K CB -0.244 32.029 32.500 -0.378 0.000 0.714 371 K HN 0.299 nan 8.250 nan 0.000 0.440 372 R N 1.678 121.941 120.500 -0.395 0.000 2.073 372 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 372 R C 1.838 178.134 176.300 -0.007 0.000 1.134 372 R CA 1.652 57.667 56.100 -0.141 0.000 0.952 372 R CB 0.056 30.256 30.300 -0.167 0.000 0.850 372 R HN 0.246 nan 8.270 nan 0.000 0.433 373 E N 0.423 120.596 120.200 -0.045 0.000 2.072 373 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 373 E C 1.978 178.587 176.600 0.016 0.000 0.985 373 E CA 1.052 57.448 56.400 -0.007 0.000 0.801 373 E CB -0.170 29.518 29.700 -0.021 0.000 0.750 373 E HN 0.197 nan 8.360 nan 0.000 0.452 374 L N 1.806 123.033 121.223 0.006 0.000 2.042 374 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 374 L C 2.252 179.158 176.870 0.059 0.000 1.076 374 L CA 2.001 56.857 54.840 0.026 0.000 0.749 374 L CB -0.398 41.671 42.059 0.017 0.000 0.893 374 L HN 0.085 nan 8.230 nan 0.000 0.432 375 E N -0.597 119.653 120.200 0.083 0.000 2.077 375 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 375 E C 2.025 178.685 176.600 0.101 0.000 0.989 375 E CA 1.220 57.691 56.400 0.117 0.000 0.800 375 E CB -0.197 29.616 29.700 0.188 0.000 0.746 375 E HN 0.625 nan 8.360 nan 0.000 0.452 376 A N 0.603 123.475 122.820 0.086 0.000 1.968 376 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 376 A C 2.125 179.751 177.584 0.068 0.000 1.169 376 A CA 0.618 52.697 52.037 0.071 0.000 0.638 376 A CB -0.355 18.680 19.000 0.058 0.000 0.812 376 A HN 0.297 nan 8.150 nan 0.000 0.446 377 L N -0.706 120.559 121.223 0.071 0.000 2.109 377 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 377 L C 2.450 179.399 176.870 0.132 0.000 1.086 377 L CA 0.625 55.513 54.840 0.081 0.000 0.760 377 L CB -0.441 41.659 42.059 0.067 0.000 0.910 377 L HN 0.363 nan 8.230 nan 0.000 0.437 378 L N -0.233 121.079 121.223 0.148 0.000 1.994 378 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 378 L C 2.653 179.647 176.870 0.207 0.000 1.071 378 L CA 1.541 56.528 54.840 0.245 0.000 0.745 378 L CB -0.465 41.698 42.059 0.173 0.000 0.892 378 L HN 0.187 nan 8.230 nan 0.000 0.431 379 K N -0.085 120.389 120.400 0.123 0.000 2.009 379 K HA -0.264 4.056 4.320 -0.000 0.000 0.210 379 K C 2.036 178.660 176.600 0.040 0.000 1.049 379 K CA 1.813 58.145 56.287 0.075 0.000 0.929 379 K CB -0.299 32.237 32.500 0.059 0.000 0.714 379 K HN 0.309 nan 8.250 nan 0.000 0.440 380 E N 1.339 121.566 120.200 0.044 0.000 2.160 380 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 380 E C 1.327 177.922 176.600 -0.009 0.000 0.991 380 E CA 1.132 57.544 56.400 0.019 0.000 0.810 380 E CB 0.145 29.863 29.700 0.030 0.000 0.742 380 E HN 0.234 nan 8.360 nan 0.000 0.466 381 R N -1.093 119.406 120.500 -0.001 0.000 2.388 381 R HA 0.145 4.485 4.340 -0.000 0.000 0.247 381 R C 0.988 177.070 176.300 -0.363 0.000 0.931 381 R CA 0.449 56.485 56.100 -0.107 0.000 1.082 381 R CB 0.752 31.070 30.300 0.030 0.000 1.135 381 R HN 0.314 nan 8.270 nan 0.000 0.525 382 G N 0.877 109.533 108.800 -0.240 0.000 2.157 382 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.248 382 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.248 382 G C -0.023 174.693 174.900 -0.307 0.000 0.979 382 G CA -0.349 44.580 45.100 -0.285 0.000 0.650 382 G HN 0.267 nan 8.290 nan 0.000 0.529 383 F N 1.577 121.533 119.950 0.010 0.000 2.411 383 F HA 0.440 4.967 4.527 -0.000 0.000 0.355 383 F C 1.954 177.764 175.800 0.016 0.000 1.117 383 F CA 0.184 58.191 58.000 0.013 0.000 1.139 383 F CB 1.521 40.529 39.000 0.012 0.000 1.120 383 F HN 0.094 nan 8.300 nan 0.000 0.493 384 T N -2.125 112.538 114.554 0.182 0.000 3.023 384 T HA 0.036 4.386 4.350 -0.000 0.000 0.266 384 T C 0.635 175.402 174.700 0.111 0.000 1.093 384 T CA 0.911 63.078 62.100 0.112 0.000 1.129 384 T CB -0.304 68.608 68.868 0.074 0.000 0.899 384 T HN 0.634 nan 8.240 nan 0.000 0.491 385 T N -2.149 112.483 114.554 0.129 0.000 2.868 385 T HA 0.560 4.910 4.350 -0.000 0.000 0.306 385 T C 0.929 175.660 174.700 0.052 0.000 1.224 385 T CA -0.437 61.713 62.100 0.084 0.000 1.012 385 T CB 1.763 70.668 68.868 0.061 0.000 1.221 385 T HN -0.187 nan 8.240 nan 0.000 0.499 386 V N 1.304 121.228 119.914 0.016 0.000 2.332 386 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 386 V C 2.940 178.976 176.094 -0.095 0.000 1.055 386 V CA 2.639 64.909 62.300 -0.051 0.000 1.038 386 V CB -1.461 30.349 31.823 -0.021 0.000 0.651 386 V HN 1.111 nan 8.190 nan 0.000 0.450 387 T N -0.206 114.325 114.554 -0.039 0.000 2.737 387 T HA -0.236 4.114 4.350 -0.000 0.000 0.269 387 T C 1.580 176.254 174.700 -0.042 0.000 1.040 387 T CA 1.820 63.899 62.100 -0.036 0.000 1.142 387 T CB -0.427 68.442 68.868 0.001 0.000 0.861 387 T HN 0.523 nan 8.240 nan 0.000 0.456 388 D N 0.906 121.300 120.400 -0.010 0.000 2.264 388 D HA 0.064 4.704 4.640 -0.000 0.000 0.208 388 D C 2.100 178.352 176.300 -0.079 0.000 0.966 388 D CA 0.790 54.825 54.000 0.059 0.000 0.864 388 D CB -0.152 40.785 40.800 0.228 0.000 0.933 388 D HN 0.464 nan 8.370 nan 0.000 0.499 389 A N 0.494 123.032 122.820 -0.471 0.000 2.081 389 A HA 0.080 4.400 4.320 -0.000 0.000 0.214 389 A C 1.271 178.598 177.584 -0.428 0.000 1.158 389 A CA -0.222 51.232 52.037 -0.971 0.000 0.724 389 A CB -0.205 17.971 19.000 -1.374 0.000 0.826 389 A HN 0.124 nan 8.150 nan 0.000 0.463 390 I N 0.944 121.363 120.570 -0.252 0.000 2.845 390 I HA 0.113 4.283 4.170 -0.000 0.000 0.290 390 I C 1.548 177.573 176.117 -0.154 0.000 1.202 390 I CA 1.297 62.491 61.300 -0.176 0.000 1.406 390 I CB -0.301 37.641 38.000 -0.096 0.000 1.383 390 I HN 0.476 nan 8.210 nan 0.000 0.549 391 G N 4.521 113.157 108.800 -0.274 0.000 2.155 391 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.257 391 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.257 391 G C 1.152 176.035 174.900 -0.029 0.000 0.983 391 G CA 0.502 45.401 45.100 -0.334 0.000 0.676 391 G HN 0.887 nan 8.290 nan 0.000 0.528 392 A N 0.394 123.186 122.820 -0.047 0.000 1.958 392 A HA -0.108 4.212 4.320 -0.000 0.000 0.221 392 A C 2.004 179.612 177.584 0.040 0.000 1.178 392 A CA 2.406 54.474 52.037 0.051 0.000 0.642 392 A CB -0.383 18.679 19.000 0.103 0.000 0.816 392 A HN 0.459 nan 8.150 nan 0.000 0.453 393 D N -0.996 119.373 120.400 -0.052 0.000 2.310 393 D HA -0.096 4.544 4.640 -0.000 0.000 0.212 393 D C 1.328 177.485 176.300 -0.237 0.000 0.965 393 D CA 0.914 54.820 54.000 -0.157 0.000 0.879 393 D CB -0.416 40.221 40.800 -0.271 0.000 0.921 393 D HN 0.670 nan 8.370 nan 0.000 0.510 394 H N -0.053 119.020 119.070 0.005 0.000 2.548 394 H HA 0.181 4.737 4.556 -0.000 0.000 0.265 394 H C 0.437 175.812 175.328 0.080 0.000 0.969 394 H CA 0.201 56.293 56.048 0.073 0.000 1.155 394 H CB 0.694 30.569 29.762 0.187 0.000 1.394 394 H HN -0.040 nan 8.280 nan 0.000 0.570 395 R N 1.788 122.372 120.500 0.140 0.000 2.230 395 R HA 0.298 4.638 4.340 -0.000 0.000 0.337 395 R C -0.060 176.279 176.300 0.065 0.000 1.063 395 R CA -0.182 55.982 56.100 0.108 0.000 0.935 395 R CB 0.968 31.332 30.300 0.107 0.000 1.121 395 R HN 0.046 nan 8.270 nan 0.000 0.486 396 R N 0.000 120.533 120.500 0.055 0.000 2.786 396 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 396 R CA 0.000 56.119 56.100 0.032 0.000 0.921 396 R CB 0.000 30.310 30.300 0.017 0.000 0.687 396 R HN 0.000 nan 8.270 nan 0.000 0.535