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 2x31_1_A DATA FIRST_RESID 4 DATA SEQUENCE KEMSDRVLIF AVDASGSAAV AXLSEAKGAV ELLLGRAYAA RDHVSLITFR DATA SEQUENCE GTAAQVLLQP SRSLTQTKRQ LQGLPGGGGT PLASGMEMAM VTAKQARSRG DATA SEQUENCE MTPTIALLTD GRGNIALDGT ANRELAGEQA TKVARAIRAS GMPAVIIDTA DATA SEQUENCE MRPNPALVDL ARTMDAHYIA LPRATAHKMA DVLGAALEA 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.586 176.600 -0.024 0.000 0.988 4 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 4 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 5 E N 1.710 121.893 120.200 -0.028 0.000 2.502 5 E HA -0.033 4.317 4.350 -0.000 0.000 0.261 5 E C 0.150 176.720 176.600 -0.050 0.000 0.974 5 E CA 0.533 56.909 56.400 -0.040 0.000 0.936 5 E CB 0.143 29.816 29.700 -0.045 0.000 0.926 5 E HN 0.308 nan 8.360 nan 0.000 0.459 6 M N 1.137 120.701 119.600 -0.059 0.000 2.202 6 M HA 0.027 4.507 4.480 -0.000 0.000 0.316 6 M C 1.537 177.763 176.300 -0.124 0.000 1.138 6 M CA 0.077 55.336 55.300 -0.070 0.000 1.151 6 M CB 0.329 32.892 32.600 -0.062 0.000 1.422 6 M HN 0.656 nan 8.290 nan 0.000 0.471 7 S N 0.175 115.787 115.700 -0.146 0.000 4.148 7 S HA -0.238 4.232 4.470 -0.000 0.000 0.515 7 S C -0.136 174.250 174.600 -0.356 0.000 1.828 7 S CA 1.992 59.984 58.200 -0.347 0.000 4.202 7 S CB -1.783 61.122 63.200 -0.493 0.000 0.562 7 S HN 0.872 nan 8.310 nan 0.000 0.454 8 D N 3.647 123.860 120.400 -0.311 0.000 2.571 8 D HA 0.379 5.019 4.640 -0.000 0.000 0.231 8 D C 0.795 177.044 176.300 -0.086 0.000 1.133 8 D CA 0.806 54.687 54.000 -0.199 0.000 0.862 8 D CB 0.284 40.981 40.800 -0.172 0.000 1.179 8 D HN 0.171 nan 8.370 nan 0.000 0.474 9 R N 1.063 121.539 120.500 -0.041 0.000 2.885 9 R HA 0.683 5.023 4.340 -0.000 0.000 0.260 9 R C -1.249 175.009 176.300 -0.070 0.000 1.107 9 R CA -0.969 55.115 56.100 -0.026 0.000 0.978 9 R CB 1.620 31.939 30.300 0.032 0.000 1.227 9 R HN 0.192 nan 8.270 nan 0.000 0.473 10 V N 2.533 122.414 119.914 -0.056 0.000 2.465 10 V HA 0.281 4.401 4.120 -0.000 0.000 0.263 10 V C -0.169 175.866 176.094 -0.099 0.000 0.981 10 V CA -0.485 61.792 62.300 -0.037 0.000 0.838 10 V CB 1.121 32.964 31.823 0.033 0.000 1.068 10 V HN 0.433 nan 8.190 nan 0.000 0.458 11 L N 5.679 126.805 121.223 -0.161 0.000 2.448 11 L HA 0.357 4.697 4.340 -0.000 0.000 0.278 11 L C 0.620 177.208 176.870 -0.470 0.000 1.201 11 L CA 0.034 54.620 54.840 -0.423 0.000 1.036 11 L CB -0.071 41.656 42.059 -0.555 0.000 1.325 11 L HN 0.623 nan 8.230 nan 0.000 0.441 12 I N -0.913 119.465 120.570 -0.319 0.000 2.293 12 I HA 0.182 4.352 4.170 -0.000 0.000 0.299 12 I C -0.325 175.673 176.117 -0.198 0.000 1.153 12 I CA -0.208 60.988 61.300 -0.174 0.000 1.302 12 I CB -0.456 37.490 38.000 -0.090 0.000 1.460 12 I HN 0.151 nan 8.210 nan 0.000 0.552 13 F N 4.650 124.603 119.950 0.005 0.000 2.502 13 F HA 0.340 4.867 4.527 -0.000 0.000 0.371 13 F C 1.230 177.031 175.800 0.002 0.000 1.083 13 F CA -0.322 57.679 58.000 0.001 0.000 1.174 13 F CB 1.035 40.038 39.000 0.006 0.000 1.096 13 F HN 0.584 nan 8.300 nan 0.000 0.545 14 A N 4.706 127.630 122.820 0.172 0.000 2.990 14 A HA 0.364 4.684 4.320 -0.000 0.000 0.282 14 A C -0.000 177.664 177.584 0.134 0.000 1.688 14 A CA -0.521 51.576 52.037 0.099 0.000 1.391 14 A CB -1.025 17.992 19.000 0.028 0.000 1.112 14 A HN 0.543 nan 8.150 nan 0.000 0.588 15 V N 3.542 123.539 119.914 0.138 0.000 2.399 15 V HA -0.057 4.063 4.120 -0.000 0.000 0.245 15 V C 0.725 176.880 176.094 0.101 0.000 1.089 15 V CA 0.174 62.533 62.300 0.098 0.000 1.196 15 V CB -0.717 31.151 31.823 0.074 0.000 1.221 15 V HN 0.799 nan 8.190 nan 0.000 0.482 16 D N 4.707 125.164 120.400 0.095 0.000 2.325 16 D HA 0.292 4.932 4.640 -0.000 0.000 0.251 16 D C 0.372 176.700 176.300 0.047 0.000 1.196 16 D CA -0.131 53.928 54.000 0.098 0.000 0.866 16 D CB 1.702 42.560 40.800 0.097 0.000 1.101 16 D HN 0.534 nan 8.370 nan 0.000 0.476 17 A N 3.586 126.427 122.820 0.034 0.000 3.106 17 A HA 0.270 4.590 4.320 -0.000 0.000 0.306 17 A C 0.411 177.991 177.584 -0.007 0.000 1.192 17 A CA -0.585 51.456 52.037 0.006 0.000 0.994 17 A CB 0.029 19.030 19.000 0.002 0.000 1.107 17 A HN 0.413 nan 8.150 nan 0.000 0.585 18 S N -0.282 115.416 115.700 -0.003 0.000 2.560 18 S HA 0.277 4.747 4.470 -0.000 0.000 0.284 18 S C 1.646 176.235 174.600 -0.018 0.000 1.327 18 S CA 0.336 58.529 58.200 -0.011 0.000 1.055 18 S CB 1.258 64.457 63.200 -0.001 0.000 0.868 18 S HN 0.743 nan 8.310 nan 0.000 0.506 19 G N 1.667 110.455 108.800 -0.020 0.000 2.625 19 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.214 19 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.214 19 G C 1.234 176.122 174.900 -0.019 0.000 1.132 19 G CA 0.344 45.432 45.100 -0.020 0.000 0.782 19 G HN 0.641 nan 8.290 nan 0.000 0.538 20 S N 0.709 116.398 115.700 -0.017 0.000 2.383 20 S HA 0.155 4.625 4.470 -0.000 0.000 0.227 20 S C 1.702 176.283 174.600 -0.032 0.000 1.026 20 S CA 0.470 58.660 58.200 -0.016 0.000 0.981 20 S CB -0.076 63.120 63.200 -0.008 0.000 0.818 20 S HN 0.573 nan 8.310 nan 0.000 0.472 21 A N 1.955 124.749 122.820 -0.043 0.000 2.473 21 A HA 0.574 4.894 4.320 -0.000 0.000 0.282 21 A C 0.442 177.973 177.584 -0.088 0.000 1.163 21 A CA -0.260 51.730 52.037 -0.077 0.000 0.827 21 A CB -0.408 18.549 19.000 -0.072 0.000 1.098 21 A HN 0.431 nan 8.150 nan 0.000 0.515 22 A N 2.965 125.713 122.820 -0.121 0.000 2.491 22 A HA 0.473 4.793 4.320 -0.000 0.000 0.261 22 A C 0.618 178.134 177.584 -0.113 0.000 1.101 22 A CA 0.304 52.284 52.037 -0.095 0.000 0.772 22 A CB -0.587 18.369 19.000 -0.073 0.000 1.043 22 A HN 2.046 nan 8.150 nan 0.000 0.501 23 V N 0.215 120.095 119.914 -0.057 0.000 5.198 23 V HA 0.047 4.167 4.120 -0.000 0.000 0.348 23 V C 0.404 176.463 176.094 -0.058 0.000 0.661 23 V CA 1.482 63.757 62.300 -0.041 0.000 1.358 23 V CB -2.582 29.233 31.823 -0.014 0.000 1.628 23 V HN 2.565 nan 8.190 nan 0.000 0.466 27 S N 0.619 116.301 115.700 -0.029 0.000 2.374 27 S HA -0.168 4.302 4.470 -0.000 0.000 0.227 27 S C 1.595 176.180 174.600 -0.024 0.000 1.037 27 S CA 1.651 59.838 58.200 -0.021 0.000 1.024 27 S CB -0.103 63.092 63.200 -0.009 0.000 0.861 27 S HN 0.381 nan 8.310 nan 0.000 0.456 28 E N 1.517 121.701 120.200 -0.027 0.000 2.058 28 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 28 E C 2.461 179.038 176.600 -0.039 0.000 0.997 28 E CA 1.260 57.646 56.400 -0.023 0.000 0.801 28 E CB -0.510 29.170 29.700 -0.033 0.000 0.746 28 E HN 0.530 nan 8.360 nan 0.000 0.450 29 A N 1.753 124.539 122.820 -0.057 0.000 1.883 29 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 29 A C 2.094 179.634 177.584 -0.072 0.000 1.186 29 A CA 1.940 53.938 52.037 -0.066 0.000 0.624 29 A CB -0.424 18.537 19.000 -0.065 0.000 0.822 29 A HN 0.151 nan 8.150 nan 0.000 0.444 30 K N -0.747 119.618 120.400 -0.059 0.000 2.063 30 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 30 K C 2.101 178.665 176.600 -0.060 0.000 1.048 30 K CA 1.228 57.480 56.287 -0.060 0.000 0.928 30 K CB -0.513 31.963 32.500 -0.040 0.000 0.713 30 K HN 0.470 nan 8.250 nan 0.000 0.442 31 G N 1.089 109.863 108.800 -0.043 0.000 2.422 31 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 31 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 31 G C 1.635 176.509 174.900 -0.044 0.000 1.146 31 G CA 0.887 45.967 45.100 -0.034 0.000 0.769 31 G HN 0.355 nan 8.290 nan 0.000 0.547 32 A N 0.290 123.078 122.820 -0.053 0.000 1.902 32 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 32 A C 2.591 180.113 177.584 -0.103 0.000 1.181 32 A CA 1.894 53.894 52.037 -0.061 0.000 0.623 32 A CB -0.636 18.328 19.000 -0.061 0.000 0.818 32 A HN 0.280 nan 8.150 nan 0.000 0.443 33 V N 0.224 120.047 119.914 -0.152 0.000 2.407 33 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 33 V C 2.461 178.464 176.094 -0.152 0.000 1.055 33 V CA 1.939 64.096 62.300 -0.239 0.000 1.049 33 V CB -0.795 30.859 31.823 -0.281 0.000 0.662 33 V HN 0.497 nan 8.190 nan 0.000 0.455 34 E N 0.231 120.375 120.200 -0.093 0.000 2.171 34 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 34 E C 2.135 178.711 176.600 -0.040 0.000 0.997 34 E CA 1.358 57.725 56.400 -0.055 0.000 0.810 34 E CB -0.171 29.507 29.700 -0.037 0.000 0.738 34 E HN 0.567 nan 8.360 nan 0.000 0.467 35 L N -0.186 121.013 121.223 -0.040 0.000 2.102 35 L HA -0.087 4.253 4.340 -0.000 0.000 0.202 35 L C 2.625 179.486 176.870 -0.015 0.000 1.076 35 L CA 0.390 55.221 54.840 -0.015 0.000 0.761 35 L CB -0.476 41.582 42.059 -0.003 0.000 0.921 35 L HN 0.082 nan 8.230 nan 0.000 0.444 36 L N 0.031 121.228 121.223 -0.043 0.000 1.978 36 L HA -0.292 4.048 4.340 -0.000 0.000 0.218 36 L C 2.497 179.366 176.870 -0.002 0.000 1.075 36 L CA 1.635 56.458 54.840 -0.029 0.000 0.767 36 L CB -0.541 41.456 42.059 -0.103 0.000 0.890 36 L HN 0.267 nan 8.230 nan 0.000 0.434 37 L N -0.911 120.303 121.223 -0.015 0.000 2.362 37 L HA -0.081 4.259 4.340 -0.000 0.000 0.219 37 L C 2.494 179.365 176.870 0.003 0.000 1.134 37 L CA 0.838 55.691 54.840 0.021 0.000 0.807 37 L CB -1.023 41.049 42.059 0.022 0.000 0.927 37 L HN 0.355 nan 8.230 nan 0.000 0.447 38 G N -0.014 108.782 108.800 -0.007 0.000 2.484 38 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 38 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 38 G C 1.795 176.686 174.900 -0.016 0.000 1.130 38 G CA 0.270 45.367 45.100 -0.004 0.000 0.784 38 G HN 0.209 nan 8.290 nan 0.000 0.543 39 R N 0.600 121.079 120.500 -0.034 0.000 2.206 39 R HA 0.453 4.793 4.340 -0.000 0.000 0.198 39 R C 1.458 177.639 176.300 -0.197 0.000 0.986 39 R CA 0.638 56.686 56.100 -0.086 0.000 1.029 39 R CB -0.524 29.728 30.300 -0.080 0.000 0.966 39 R HN 0.193 nan 8.270 nan 0.000 0.487 40 A N 0.046 122.779 122.820 -0.145 0.000 2.386 40 A HA 0.119 4.439 4.320 -0.000 0.000 0.246 40 A C -0.736 176.737 177.584 -0.185 0.000 1.089 40 A CA -0.212 51.712 52.037 -0.187 0.000 0.790 40 A CB -0.207 18.783 19.000 -0.017 0.000 1.042 40 A HN 0.381 nan 8.150 nan 0.000 0.497 41 Y N 1.155 121.449 120.300 -0.010 0.000 2.734 41 Y HA 0.343 4.893 4.550 -0.000 0.000 0.353 41 Y C 1.358 177.248 175.900 -0.017 0.000 1.244 41 Y CA 0.306 58.394 58.100 -0.019 0.000 1.950 41 Y CB -1.375 37.062 38.460 -0.038 0.000 2.028 41 Y HN 0.676 nan 8.280 nan 0.000 0.421 42 A N 1.187 124.068 122.820 0.102 0.000 2.547 42 A HA 0.347 4.667 4.320 -0.000 0.000 0.233 42 A C 1.539 179.164 177.584 0.069 0.000 1.067 42 A CA 0.836 52.917 52.037 0.073 0.000 0.763 42 A CB -0.324 18.707 19.000 0.052 0.000 1.007 42 A HN 1.415 nan 8.150 nan 0.000 0.506 43 A N 0.715 123.568 122.820 0.055 0.000 3.995 43 A HA -0.262 4.058 4.320 -0.000 0.000 0.247 43 A C 1.679 179.279 177.584 0.027 0.000 0.802 43 A CA 2.202 54.267 52.037 0.045 0.000 1.413 43 A CB -1.637 17.387 19.000 0.040 0.000 1.038 43 A HN 0.928 nan 8.150 nan 0.000 0.728 44 R N -0.377 120.122 120.500 -0.000 0.000 2.119 44 R HA 0.180 4.520 4.340 -0.000 0.000 0.202 44 R C 0.572 176.735 176.300 -0.229 0.000 1.114 44 R CA 0.192 56.240 56.100 -0.088 0.000 1.089 44 R CB -0.047 30.204 30.300 -0.081 0.000 1.000 44 R HN 0.576 nan 8.270 nan 0.000 0.487 45 D N 1.904 122.241 120.400 -0.106 0.000 2.472 45 D HA -0.090 4.550 4.640 -0.000 0.000 0.248 45 D C -0.551 175.699 176.300 -0.083 0.000 1.174 45 D CA 0.499 54.430 54.000 -0.115 0.000 0.883 45 D CB 0.520 41.335 40.800 0.026 0.000 1.149 45 D HN 0.237 nan 8.370 nan 0.000 0.488 46 H N 3.997 123.082 119.070 0.024 0.000 2.998 46 H HA 0.119 4.675 4.556 -0.000 0.000 0.241 46 H C -0.069 175.272 175.328 0.023 0.000 1.852 46 H CA -0.327 55.733 56.048 0.019 0.000 1.419 46 H CB -0.530 29.234 29.762 0.003 0.000 1.793 46 H HN 0.079 nan 8.280 nan 0.000 0.553 47 V N 2.098 122.101 119.914 0.149 0.000 2.356 47 V HA -0.089 4.031 4.120 -0.000 0.000 0.244 47 V C 1.152 177.336 176.094 0.150 0.000 1.120 47 V CA 0.233 62.628 62.300 0.158 0.000 1.181 47 V CB -0.447 31.496 31.823 0.200 0.000 1.244 47 V HN 0.475 nan 8.190 nan 0.000 0.487 48 S N 5.785 121.555 115.700 0.116 0.000 2.448 48 S HA 0.406 4.876 4.470 -0.000 0.000 0.279 48 S C 0.137 174.810 174.600 0.122 0.000 1.195 48 S CA -0.671 57.584 58.200 0.091 0.000 1.051 48 S CB 0.097 63.327 63.200 0.050 0.000 0.948 48 S HN 0.620 nan 8.310 nan 0.000 0.493 49 L N 6.996 128.287 121.223 0.114 0.000 2.384 49 L HA 0.306 4.646 4.340 -0.000 0.000 0.258 49 L C -0.221 176.706 176.870 0.096 0.000 1.266 49 L CA -0.087 54.824 54.840 0.118 0.000 1.162 49 L CB -0.439 41.671 42.059 0.084 0.000 1.375 49 L HN 0.609 nan 8.230 nan 0.000 0.420 50 I N 2.101 122.732 120.570 0.102 0.000 2.293 50 I HA 0.047 4.217 4.170 -0.000 0.000 0.299 50 I C 1.041 177.228 176.117 0.117 0.000 1.153 50 I CA -0.193 61.159 61.300 0.086 0.000 1.302 50 I CB 0.096 38.125 38.000 0.048 0.000 1.460 50 I HN 0.478 nan 8.210 nan 0.000 0.552 51 T N 2.307 116.935 114.554 0.123 0.000 2.860 51 T HA 0.477 4.827 4.350 -0.000 0.000 0.299 51 T C -0.484 174.371 174.700 0.258 0.000 1.045 51 T CA -0.207 61.980 62.100 0.143 0.000 1.071 51 T CB 1.841 70.763 68.868 0.090 0.000 0.985 51 T HN 0.293 nan 8.240 nan 0.000 0.537 52 F N 0.511 120.471 119.950 0.016 0.000 3.016 52 F HA 0.606 5.133 4.527 0.000 0.000 0.324 52 F C 0.783 176.588 175.800 0.008 0.000 1.196 52 F CA -1.169 56.839 58.000 0.013 0.000 0.929 52 F CB 1.288 40.297 39.000 0.015 0.000 1.440 52 F HN 0.710 nan 8.300 nan 0.000 0.505 53 R N -0.156 119.976 120.500 -0.613 0.000 3.769 53 R HA -0.148 4.192 4.340 -0.000 0.000 0.443 53 R C 0.254 176.367 176.300 -0.312 0.000 0.647 53 R CA 1.994 57.868 56.100 -0.377 0.000 1.563 53 R CB -1.827 28.423 30.300 -0.083 0.000 2.174 53 R HN 1.298 nan 8.270 nan 0.000 0.403 54 G N -3.098 105.541 108.800 -0.268 0.000 2.916 54 G HA2 0.180 4.140 3.960 -0.000 0.000 0.144 54 G HA3 0.180 4.140 3.960 -0.000 0.000 0.144 54 G C -0.689 174.132 174.900 -0.133 0.000 1.484 54 G CA 0.128 45.127 45.100 -0.168 0.000 0.984 54 G HN 0.181 nan 8.290 nan 0.000 0.720 55 T N 2.318 116.832 114.554 -0.066 0.000 2.834 55 T HA 0.529 4.879 4.350 -0.000 0.000 0.298 55 T C 0.265 174.973 174.700 0.012 0.000 0.966 55 T CA 0.511 62.597 62.100 -0.023 0.000 1.141 55 T CB 1.286 70.153 68.868 -0.002 0.000 0.905 55 T HN 0.724 nan 8.240 nan 0.000 0.535 56 A N 3.523 126.363 122.820 0.033 0.000 2.316 56 A HA 0.697 5.017 4.320 -0.000 0.000 0.311 56 A C 0.756 178.399 177.584 0.099 0.000 1.339 56 A CA -0.098 52.006 52.037 0.111 0.000 0.960 56 A CB -1.049 18.017 19.000 0.110 0.000 1.152 56 A HN 1.788 nan 8.150 nan 0.000 0.547 57 A N 2.236 125.128 122.820 0.120 0.000 3.277 57 A HA -0.029 4.291 4.320 -0.000 0.000 0.654 57 A C 0.484 178.104 177.584 0.060 0.000 0.495 57 A CA 0.925 53.013 52.037 0.084 0.000 0.233 57 A CB -0.752 18.288 19.000 0.067 0.000 3.774 57 A HN 0.976 nan 8.150 nan 0.000 0.535 58 Q N -1.416 118.415 119.800 0.052 0.000 1.914 58 Q HA 0.329 4.669 4.340 -0.000 0.000 0.153 58 Q C 0.122 176.144 176.000 0.036 0.000 0.517 58 Q CA 0.948 56.775 55.803 0.040 0.000 0.790 58 Q CB 0.110 28.872 28.738 0.040 0.000 0.992 58 Q HN 1.111 nan 8.270 nan 0.000 0.318 59 V N 3.412 123.351 119.914 0.043 0.000 2.439 59 V HA 0.326 4.446 4.120 -0.000 0.000 0.282 59 V C 0.572 176.690 176.094 0.040 0.000 1.039 59 V CA -0.234 62.091 62.300 0.040 0.000 0.913 59 V CB 1.056 32.907 31.823 0.047 0.000 0.983 59 V HN 0.198 nan 8.190 nan 0.000 0.460 60 L N 3.693 124.932 121.223 0.026 0.000 2.490 60 L HA 0.296 4.636 4.340 -0.000 0.000 0.245 60 L C 1.387 178.264 176.870 0.012 0.000 1.185 60 L CA -0.769 54.079 54.840 0.012 0.000 0.813 60 L CB 0.278 42.334 42.059 -0.005 0.000 1.233 60 L HN 0.451 nan 8.230 nan 0.000 0.489 61 L N 0.081 121.290 121.223 -0.023 0.000 2.131 61 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 61 L C 2.152 178.961 176.870 -0.102 0.000 1.092 61 L CA 1.571 56.379 54.840 -0.054 0.000 0.759 61 L CB -1.074 40.892 42.059 -0.156 0.000 0.903 61 L HN 0.756 nan 8.230 nan 0.000 0.435 62 Q N 0.101 119.839 119.800 -0.104 0.000 2.061 62 Q HA -0.033 4.307 4.340 -0.000 0.000 0.195 62 Q C -0.471 175.537 176.000 0.014 0.000 0.967 62 Q CA 1.040 56.800 55.803 -0.071 0.000 0.829 62 Q CB -0.964 27.729 28.738 -0.076 0.000 0.900 62 Q HN 0.173 nan 8.270 nan 0.000 0.450 63 P HA -0.116 nan 4.420 nan 0.000 0.218 63 P C -0.096 177.234 177.300 0.050 0.000 1.150 63 P CA 1.431 64.549 63.100 0.030 0.000 0.841 63 P CB -0.018 31.697 31.700 0.025 0.000 0.784 64 S N 0.376 116.119 115.700 0.072 0.000 4.085 64 S HA 0.105 4.575 4.470 -0.000 0.000 0.189 64 S C 1.086 175.747 174.600 0.101 0.000 1.392 64 S CA 0.020 58.272 58.200 0.087 0.000 0.972 64 S CB -0.668 62.596 63.200 0.106 0.000 1.482 64 S HN 0.057 nan 8.310 nan 0.000 0.446 65 R N 0.902 121.449 120.500 0.079 0.000 2.362 65 R HA 0.288 4.628 4.340 -0.000 0.000 0.227 65 R C -0.306 176.027 176.300 0.054 0.000 0.905 65 R CA 0.015 56.160 56.100 0.075 0.000 1.067 65 R CB 0.212 30.552 30.300 0.067 0.000 1.078 65 R HN 0.281 nan 8.270 nan 0.000 0.516 66 S N 0.200 115.930 115.700 0.050 0.000 2.566 66 S HA 0.152 4.622 4.470 -0.000 0.000 0.273 66 S C 0.377 175.000 174.600 0.039 0.000 1.157 66 S CA -0.662 57.562 58.200 0.040 0.000 0.938 66 S CB 2.113 65.332 63.200 0.032 0.000 1.087 66 S HN 0.006 nan 8.310 nan 0.000 0.474 67 L N 3.367 124.611 121.223 0.036 0.000 2.079 67 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 67 L C 2.166 179.051 176.870 0.025 0.000 1.081 67 L CA 2.234 57.093 54.840 0.032 0.000 0.752 67 L CB -1.020 41.055 42.059 0.028 0.000 0.896 67 L HN 0.858 nan 8.230 nan 0.000 0.433 68 T N -1.019 113.548 114.554 0.023 0.000 2.849 68 T HA -0.209 4.141 4.350 -0.000 0.000 0.270 68 T C 1.736 176.447 174.700 0.018 0.000 1.066 68 T CA 1.714 63.825 62.100 0.018 0.000 1.130 68 T CB -0.148 68.731 68.868 0.017 0.000 0.864 68 T HN 0.538 nan 8.240 nan 0.000 0.481 69 Q N 0.408 120.221 119.800 0.023 0.000 2.036 69 Q HA -0.010 4.330 4.340 -0.000 0.000 0.195 69 Q C 2.783 178.798 176.000 0.025 0.000 0.971 69 Q CA 1.324 57.142 55.803 0.023 0.000 0.826 69 Q CB -0.396 28.359 28.738 0.028 0.000 0.896 69 Q HN 0.412 nan 8.270 nan 0.000 0.449 70 T N 1.920 116.493 114.554 0.031 0.000 2.624 70 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 70 T C 1.685 176.396 174.700 0.020 0.000 1.041 70 T CA 1.526 63.646 62.100 0.034 0.000 1.159 70 T CB -0.220 68.676 68.868 0.047 0.000 0.863 70 T HN 0.191 nan 8.240 nan 0.000 0.434 71 K N 0.738 121.147 120.400 0.014 0.000 2.020 71 K HA -0.101 4.219 4.320 -0.000 0.000 0.212 71 K C 2.675 179.276 176.600 0.001 0.000 1.050 71 K CA 1.372 57.661 56.287 0.003 0.000 0.929 71 K CB -0.230 32.272 32.500 0.003 0.000 0.714 71 K HN 0.275 nan 8.250 nan 0.000 0.443 72 R N 0.931 121.434 120.500 0.006 0.000 2.127 72 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 72 R C 2.430 178.733 176.300 0.004 0.000 1.134 72 R CA 1.519 57.621 56.100 0.004 0.000 0.975 72 R CB -0.170 30.134 30.300 0.007 0.000 0.865 72 R HN 0.368 nan 8.270 nan 0.000 0.447 73 Q N 0.430 120.235 119.800 0.008 0.000 2.046 73 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 73 Q C 2.264 178.266 176.000 0.004 0.000 0.975 73 Q CA 1.218 57.027 55.803 0.010 0.000 0.836 73 Q CB -0.146 28.603 28.738 0.018 0.000 0.896 73 Q HN 0.342 nan 8.270 nan 0.000 0.428 74 L N 0.596 121.817 121.223 -0.003 0.000 2.012 74 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 74 L C 2.507 179.367 176.870 -0.018 0.000 1.073 74 L CA 1.530 56.360 54.840 -0.018 0.000 0.748 74 L CB -0.583 41.456 42.059 -0.034 0.000 0.891 74 L HN 0.296 nan 8.230 nan 0.000 0.431 75 Q N -0.233 119.559 119.800 -0.013 0.000 2.084 75 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 75 Q C 2.312 178.308 176.000 -0.008 0.000 0.978 75 Q CA 1.450 57.246 55.803 -0.011 0.000 0.844 75 Q CB -0.419 28.314 28.738 -0.008 0.000 0.898 75 Q HN 0.622 nan 8.270 nan 0.000 0.426 76 G N 0.694 109.492 108.800 -0.004 0.000 2.484 76 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.218 76 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.218 76 G C 0.546 175.445 174.900 -0.001 0.000 1.130 76 G CA -0.171 44.928 45.100 -0.001 0.000 0.784 76 G HN 0.120 nan 8.290 nan 0.000 0.543 77 L N 2.550 123.772 121.223 -0.002 0.000 2.601 77 L HA 0.091 4.431 4.340 -0.000 0.000 0.277 77 L C -0.916 175.952 176.870 -0.003 0.000 1.219 77 L CA -1.126 53.714 54.840 -0.000 0.000 0.915 77 L CB 0.420 42.478 42.059 -0.001 0.000 1.160 77 L HN 0.157 nan 8.230 nan 0.000 0.494 78 P HA 0.310 nan 4.420 nan 0.000 0.342 78 P C -0.287 177.009 177.300 -0.006 0.000 1.369 78 P CA -0.211 62.886 63.100 -0.004 0.000 0.800 78 P CB 0.705 32.403 31.700 -0.003 0.000 1.884 79 G N -3.399 105.396 108.800 -0.008 0.000 2.732 79 G HA2 0.562 4.522 3.960 -0.000 0.000 0.296 79 G HA3 0.562 4.522 3.960 -0.000 0.000 0.296 79 G C -1.307 173.584 174.900 -0.015 0.000 1.448 79 G CA -0.224 44.869 45.100 -0.011 0.000 0.911 79 G HN 0.708 nan 8.290 nan 0.000 0.528 80 G N -1.227 107.562 108.800 -0.018 0.000 2.146 80 G HA2 0.720 4.680 3.960 -0.000 0.000 0.261 80 G HA3 0.720 4.680 3.960 -0.000 0.000 0.261 80 G C -0.387 174.491 174.900 -0.037 0.000 1.745 80 G CA 0.360 45.444 45.100 -0.026 0.000 0.905 80 G HN 2.158 nan 8.290 nan 0.000 0.746 81 G N -0.861 107.914 108.800 -0.042 0.000 2.556 81 G HA2 0.829 4.789 3.960 -0.000 0.000 0.294 81 G HA3 0.829 4.789 3.960 -0.000 0.000 0.294 81 G C 0.236 175.104 174.900 -0.054 0.000 1.516 81 G CA 0.904 45.967 45.100 -0.062 0.000 0.824 81 G HN 1.843 nan 8.290 nan 0.000 0.535 82 G N -1.098 107.660 108.800 -0.070 0.000 3.128 82 G HA2 0.419 4.379 3.960 -0.000 0.000 0.158 82 G HA3 0.419 4.379 3.960 -0.000 0.000 0.158 82 G C 0.523 175.392 174.900 -0.051 0.000 1.289 82 G CA 1.032 46.103 45.100 -0.050 0.000 0.829 82 G HN 1.326 nan 8.290 nan 0.000 0.618 83 T N 4.549 119.060 114.554 -0.072 0.000 2.792 83 T HA 0.397 4.747 4.350 -0.000 0.000 0.286 83 T C -2.367 172.300 174.700 -0.055 0.000 0.970 83 T CA -0.750 61.314 62.100 -0.061 0.000 1.187 83 T CB 0.668 69.492 68.868 -0.073 0.000 0.915 83 T HN 0.101 nan 8.240 nan 0.000 0.529 84 P HA 0.312 nan 4.420 nan 0.000 0.291 84 P C -1.130 176.238 177.300 0.113 0.000 1.340 84 P CA -0.630 62.508 63.100 0.063 0.000 0.799 84 P CB 0.668 32.400 31.700 0.052 0.000 0.917 85 L N 3.458 124.829 121.223 0.247 0.000 2.502 85 L HA 0.367 4.707 4.340 -0.000 0.000 0.247 85 L C 1.639 178.664 176.870 0.257 0.000 1.180 85 L CA -0.308 54.705 54.840 0.289 0.000 0.956 85 L CB 0.438 42.743 42.059 0.410 0.000 1.282 85 L HN 0.317 nan 8.230 nan 0.000 0.470 86 A N 1.138 124.034 122.820 0.126 0.000 1.849 86 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 86 A C 2.308 179.883 177.584 -0.014 0.000 1.202 86 A CA 2.368 54.434 52.037 0.048 0.000 0.629 86 A CB -0.659 18.363 19.000 0.036 0.000 0.834 86 A HN 0.651 nan 8.150 nan 0.000 0.447 87 S N -0.338 115.364 115.700 0.002 0.000 2.419 87 S HA 0.002 4.472 4.470 -0.000 0.000 0.233 87 S C 1.979 176.552 174.600 -0.045 0.000 1.016 87 S CA 1.234 59.422 58.200 -0.020 0.000 0.974 87 S CB -1.187 62.013 63.200 -0.000 0.000 0.786 87 S HN 0.832 nan 8.310 nan 0.000 0.492 88 G N 2.137 110.928 108.800 -0.014 0.000 2.442 88 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.219 88 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.219 88 G C 1.433 176.187 174.900 -0.244 0.000 1.141 88 G CA 1.245 46.335 45.100 -0.017 0.000 0.763 88 G HN 0.330 nan 8.290 nan 0.000 0.554 89 M N 0.467 119.782 119.600 -0.476 0.000 2.065 89 M HA -0.040 4.440 4.480 -0.000 0.000 0.259 89 M C 2.345 178.476 176.300 -0.282 0.000 1.069 89 M CA 1.127 56.074 55.300 -0.588 0.000 1.110 89 M CB -1.136 31.149 32.600 -0.524 0.000 1.328 89 M HN 0.291 nan 8.290 nan 0.000 0.405 90 E N 0.241 120.334 120.200 -0.179 0.000 2.065 90 E HA -0.264 4.086 4.350 -0.000 0.000 0.201 90 E C 1.950 178.495 176.600 -0.090 0.000 1.016 90 E CA 1.823 58.157 56.400 -0.110 0.000 0.818 90 E CB -0.330 29.325 29.700 -0.075 0.000 0.749 90 E HN 0.353 nan 8.360 nan 0.000 0.453 91 M N 0.581 120.133 119.600 -0.079 0.000 2.149 91 M HA -0.092 4.388 4.480 -0.000 0.000 0.261 91 M C 1.978 178.247 176.300 -0.052 0.000 1.064 91 M CA 2.050 57.320 55.300 -0.050 0.000 1.102 91 M CB -0.500 32.083 32.600 -0.028 0.000 1.369 91 M HN 0.133 nan 8.290 nan 0.000 0.408 92 A N -1.025 121.746 122.820 -0.083 0.000 2.119 92 A HA 0.045 4.365 4.320 -0.000 0.000 0.216 92 A C 1.870 179.413 177.584 -0.067 0.000 1.152 92 A CA 1.041 53.039 52.037 -0.065 0.000 0.708 92 A CB -0.472 18.479 19.000 -0.081 0.000 0.805 92 A HN 0.590 nan 8.150 nan 0.000 0.460 93 M N -1.511 118.037 119.600 -0.087 0.000 2.257 93 M HA 0.012 4.492 4.480 -0.000 0.000 0.229 93 M C 2.013 178.284 176.300 -0.049 0.000 1.199 93 M CA 0.919 56.176 55.300 -0.071 0.000 1.186 93 M CB -0.617 31.930 32.600 -0.088 0.000 1.164 93 M HN 0.071 nan 8.290 nan 0.000 0.456 94 V N 1.038 120.922 119.914 -0.049 0.000 2.313 94 V HA -0.337 3.783 4.120 -0.000 0.000 0.253 94 V C 2.341 178.418 176.094 -0.029 0.000 1.070 94 V CA 2.537 64.815 62.300 -0.037 0.000 1.057 94 V CB -1.542 30.260 31.823 -0.036 0.000 0.653 94 V HN 0.634 nan 8.190 nan 0.000 0.450 95 T N -0.625 113.912 114.554 -0.028 0.000 2.778 95 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 95 T C 1.426 176.115 174.700 -0.018 0.000 1.050 95 T CA 1.914 64.002 62.100 -0.020 0.000 1.137 95 T CB -0.231 68.627 68.868 -0.017 0.000 0.860 95 T HN 0.707 nan 8.240 nan 0.000 0.468 96 A N -0.879 121.929 122.820 -0.020 0.000 2.710 96 A HA 0.275 4.595 4.320 -0.000 0.000 0.212 96 A C 1.671 179.242 177.584 -0.023 0.000 1.358 96 A CA -0.341 51.685 52.037 -0.019 0.000 1.048 96 A CB 0.410 19.401 19.000 -0.013 0.000 1.345 96 A HN 0.056 nan 8.150 nan 0.000 0.583 97 K N 0.982 121.367 120.400 -0.025 0.000 2.296 97 K HA -0.048 4.272 4.320 -0.000 0.000 0.200 97 K C 0.983 177.567 176.600 -0.027 0.000 1.048 97 K CA 1.271 57.542 56.287 -0.026 0.000 0.966 97 K CB -0.080 32.404 32.500 -0.027 0.000 0.754 97 K HN 0.859 nan 8.250 nan 0.000 0.466 98 Q N -0.226 119.560 119.800 -0.024 0.000 2.302 98 Q HA 0.504 4.844 4.340 -0.000 0.000 0.332 98 Q C -0.115 175.874 176.000 -0.019 0.000 0.913 98 Q CA -0.380 55.413 55.803 -0.017 0.000 1.098 98 Q CB 0.645 29.374 28.738 -0.014 0.000 1.236 98 Q HN -0.040 nan 8.270 nan 0.000 0.436 99 A N 1.199 124.003 122.820 -0.026 0.000 2.292 99 A HA 0.260 4.580 4.320 -0.000 0.000 0.265 99 A C 1.039 178.608 177.584 -0.026 0.000 1.133 99 A CA -0.428 51.594 52.037 -0.025 0.000 0.807 99 A CB 0.469 19.453 19.000 -0.027 0.000 1.102 99 A HN 0.532 nan 8.150 nan 0.000 0.502 100 R N 0.147 120.634 120.500 -0.022 0.000 2.096 100 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 100 R C 1.303 177.586 176.300 -0.028 0.000 1.127 100 R CA 1.634 57.723 56.100 -0.019 0.000 0.968 100 R CB -0.448 29.843 30.300 -0.014 0.000 0.861 100 R HN 0.755 nan 8.270 nan 0.000 0.440 101 S N 1.185 116.861 115.700 -0.039 0.000 3.227 101 S HA 0.115 4.585 4.470 -0.000 0.000 0.249 101 S C 0.830 175.368 174.600 -0.103 0.000 1.322 101 S CA -0.197 57.971 58.200 -0.054 0.000 1.253 101 S CB -0.257 62.915 63.200 -0.047 0.000 1.076 101 S HN 0.416 nan 8.310 nan 0.000 0.471 102 R N -0.928 119.506 120.500 -0.111 0.000 2.721 102 R HA 0.188 4.528 4.340 -0.000 0.000 0.030 102 R C 1.151 177.417 176.300 -0.055 0.000 0.818 102 R CA 0.011 55.969 56.100 -0.237 0.000 3.192 102 R CB -1.395 28.737 30.300 -0.280 0.000 0.977 102 R HN 0.650 nan 8.270 nan 0.000 0.543 103 G N 3.207 112.006 108.800 -0.002 0.000 2.568 103 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.334 103 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.334 103 G C 0.242 175.214 174.900 0.120 0.000 1.348 103 G CA 1.671 46.801 45.100 0.049 0.000 0.949 103 G HN 0.945 nan 8.290 nan 0.000 0.532 104 M N -3.239 116.406 119.600 0.076 0.000 7.318 104 M HA -0.152 4.328 4.480 -0.000 0.000 0.157 104 M C 0.377 176.690 176.300 0.023 0.000 0.481 104 M CA 0.926 56.255 55.300 0.047 0.000 1.311 104 M CB -0.886 31.742 32.600 0.047 0.000 0.422 104 M HN 1.440 nan 8.290 nan 0.000 0.190 105 T N 5.200 119.748 114.554 -0.010 0.000 2.708 105 T HA 0.226 4.575 4.350 -0.000 0.000 0.271 105 T C -2.258 172.432 174.700 -0.017 0.000 0.985 105 T CA -0.261 61.829 62.100 -0.017 0.000 1.229 105 T CB -0.662 68.189 68.868 -0.028 0.000 0.934 105 T HN 0.340 nan 8.240 nan 0.000 0.522 106 P HA 0.345 nan 4.420 nan 0.000 0.276 106 P C -0.785 176.485 177.300 -0.050 0.000 1.252 106 P CA -0.510 62.574 63.100 -0.026 0.000 0.802 106 P CB 0.932 32.619 31.700 -0.022 0.000 1.035 107 T N 1.468 115.974 114.554 -0.080 0.000 3.578 107 T HA 0.347 4.697 4.350 -0.000 0.000 0.329 107 T C 0.112 174.721 174.700 -0.153 0.000 0.913 107 T CA -0.361 61.674 62.100 -0.108 0.000 1.029 107 T CB -0.041 68.752 68.868 -0.124 0.000 1.045 107 T HN 0.213 nan 8.240 nan 0.000 0.460 108 I N 2.269 122.768 120.570 -0.118 0.000 2.575 108 I HA 0.605 4.775 4.170 -0.000 0.000 0.285 108 I C 0.577 176.613 176.117 -0.134 0.000 1.085 108 I CA -0.507 60.720 61.300 -0.121 0.000 1.403 108 I CB 0.910 38.861 38.000 -0.082 0.000 1.409 108 I HN 0.704 nan 8.210 nan 0.000 0.557 109 A N 7.203 129.941 122.820 -0.136 0.000 2.522 109 A HA 0.623 4.943 4.320 -0.000 0.000 0.285 109 A C -0.950 176.643 177.584 0.016 0.000 1.198 109 A CA -0.500 51.494 52.037 -0.071 0.000 0.742 109 A CB 0.380 19.287 19.000 -0.154 0.000 1.176 109 A HN 0.519 nan 8.150 nan 0.000 0.444 110 L N 2.932 124.161 121.223 0.011 0.000 2.342 110 L HA 0.293 4.633 4.340 -0.000 0.000 0.285 110 L C 0.577 177.477 176.870 0.049 0.000 1.095 110 L CA 0.622 55.473 54.840 0.018 0.000 0.843 110 L CB 0.487 42.544 42.059 -0.004 0.000 1.201 110 L HN 0.704 nan 8.230 nan 0.000 0.445 111 L N 2.200 123.466 121.223 0.070 0.000 2.928 111 L HA 0.168 4.508 4.340 -0.000 0.000 0.246 111 L C 0.700 177.605 176.870 0.057 0.000 1.239 111 L CA -0.326 54.556 54.840 0.069 0.000 1.035 111 L CB -0.490 41.620 42.059 0.086 0.000 1.360 111 L HN 0.660 nan 8.230 nan 0.000 0.529 112 T N -2.912 111.675 114.554 0.056 0.000 2.831 112 T HA -0.047 4.303 4.350 -0.000 0.000 0.291 112 T C 0.197 174.926 174.700 0.050 0.000 0.981 112 T CA -0.403 61.738 62.100 0.067 0.000 1.174 112 T CB 0.825 69.732 68.868 0.065 0.000 0.929 112 T HN 0.079 nan 8.240 nan 0.000 0.532 113 D N 3.047 123.476 120.400 0.048 0.000 2.339 113 D HA 0.398 5.038 4.640 -0.000 0.000 0.256 113 D C 1.199 177.520 176.300 0.034 0.000 1.214 113 D CA 1.340 55.358 54.000 0.031 0.000 0.877 113 D CB 0.244 41.056 40.800 0.019 0.000 1.111 113 D HN 1.049 nan 8.370 nan 0.000 0.478 114 G N 4.387 113.206 108.800 0.032 0.000 2.601 114 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.252 114 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.252 114 G C 0.337 175.258 174.900 0.036 0.000 1.294 114 G CA -0.249 44.872 45.100 0.034 0.000 0.912 114 G HN 0.657 nan 8.290 nan 0.000 0.574 115 R N -0.213 120.307 120.500 0.034 0.000 2.745 115 R HA 0.566 4.906 4.340 -0.000 0.000 0.251 115 R C 0.783 177.108 176.300 0.042 0.000 1.257 115 R CA 0.170 56.290 56.100 0.034 0.000 1.102 115 R CB -0.059 30.258 30.300 0.028 0.000 1.151 115 R HN 1.159 nan 8.270 nan 0.000 0.571 116 G N -0.980 107.845 108.800 0.041 0.000 2.660 116 G HA2 0.168 4.128 3.960 -0.000 0.000 0.294 116 G HA3 0.168 4.128 3.960 -0.000 0.000 0.294 116 G C -0.422 174.502 174.900 0.040 0.000 1.369 116 G CA -0.575 44.556 45.100 0.052 0.000 0.912 116 G HN 0.385 nan 8.290 nan 0.000 0.479 117 N N -0.349 118.376 118.700 0.043 0.000 2.278 117 N HA 0.054 4.794 4.740 -0.000 0.000 0.181 117 N C 1.001 176.530 175.510 0.032 0.000 1.023 117 N CA 0.477 53.546 53.050 0.032 0.000 0.862 117 N CB 0.070 38.574 38.487 0.027 0.000 1.003 117 N HN 0.481 nan 8.380 nan 0.000 0.431 118 I N 1.851 122.445 120.570 0.041 0.000 2.471 118 I HA 0.112 4.282 4.170 -0.000 0.000 0.286 118 I C 0.664 176.798 176.117 0.029 0.000 1.079 118 I CA -0.606 60.715 61.300 0.036 0.000 1.398 118 I CB 0.709 38.736 38.000 0.046 0.000 1.403 118 I HN 0.012 nan 8.210 nan 0.000 0.530 119 A N 6.814 129.646 122.820 0.021 0.000 2.466 119 A HA 0.263 4.583 4.320 -0.000 0.000 0.238 119 A C 1.020 178.611 177.584 0.012 0.000 1.074 119 A CA -0.073 51.974 52.037 0.015 0.000 0.774 119 A CB 0.405 19.412 19.000 0.012 0.000 1.015 119 A HN 0.843 nan 8.150 nan 0.000 0.498 120 L N 0.223 121.450 121.223 0.008 0.000 2.004 120 L HA -0.008 4.332 4.340 -0.000 0.000 0.205 120 L C 1.520 178.389 176.870 -0.000 0.000 1.089 120 L CA 1.356 56.197 54.840 0.001 0.000 0.756 120 L CB -0.940 41.119 42.059 -0.001 0.000 0.900 120 L HN 0.921 nan 8.230 nan 0.000 0.440 121 D N -0.452 119.948 120.400 0.000 0.000 4.472 121 D HA -0.339 4.301 4.640 -0.000 0.000 0.293 121 D C 1.506 177.804 176.300 -0.003 0.000 0.500 121 D CA 2.189 56.188 54.000 -0.000 0.000 1.076 121 D CB -1.497 39.304 40.800 0.002 0.000 0.581 121 D HN 0.450 nan 8.370 nan 0.000 0.326 122 G N -0.997 107.801 108.800 -0.003 0.000 2.446 122 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 122 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 122 G C 1.534 176.429 174.900 -0.009 0.000 1.168 122 G CA 3.183 48.280 45.100 -0.005 0.000 0.771 122 G HN 0.630 nan 8.290 nan 0.000 0.551 123 T N 0.022 114.569 114.554 -0.011 0.000 2.720 123 T HA 0.018 4.368 4.350 -0.000 0.000 0.268 123 T C 2.576 177.265 174.700 -0.018 0.000 1.037 123 T CA 1.947 64.036 62.100 -0.017 0.000 1.144 123 T CB -0.560 68.294 68.868 -0.022 0.000 0.864 123 T HN 0.434 nan 8.240 nan 0.000 0.444 124 A N 2.653 125.465 122.820 -0.014 0.000 1.940 124 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 124 A C 2.444 180.021 177.584 -0.013 0.000 1.176 124 A CA 1.745 53.774 52.037 -0.013 0.000 0.631 124 A CB -0.783 18.211 19.000 -0.009 0.000 0.814 124 A HN 0.656 nan 8.150 nan 0.000 0.446 125 N N -1.112 117.581 118.700 -0.011 0.000 2.300 125 N HA -0.093 4.647 4.740 -0.000 0.000 0.179 125 N C 1.901 177.403 175.510 -0.013 0.000 1.016 125 N CA 0.940 53.984 53.050 -0.010 0.000 0.876 125 N CB -0.181 38.301 38.487 -0.008 0.000 0.979 125 N HN 0.554 nan 8.380 nan 0.000 0.432 126 R N 1.807 122.299 120.500 -0.015 0.000 2.189 126 R HA -0.057 4.283 4.340 -0.000 0.000 0.218 126 R C 1.925 178.212 176.300 -0.021 0.000 1.074 126 R CA 0.594 56.684 56.100 -0.017 0.000 0.991 126 R CB 0.052 30.342 30.300 -0.018 0.000 0.883 126 R HN 0.141 nan 8.270 nan 0.000 0.457 127 E N 1.316 121.503 120.200 -0.022 0.000 2.114 127 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 127 E C 1.744 178.330 176.600 -0.024 0.000 1.008 127 E CA 1.492 57.876 56.400 -0.026 0.000 0.810 127 E CB -0.226 29.459 29.700 -0.025 0.000 0.739 127 E HN 0.468 nan 8.360 nan 0.000 0.456 128 L N 0.096 121.307 121.223 -0.019 0.000 2.270 128 L HA -0.239 4.101 4.340 -0.000 0.000 0.217 128 L C 2.610 179.469 176.870 -0.018 0.000 1.107 128 L CA 1.063 55.892 54.840 -0.017 0.000 0.772 128 L CB -0.605 41.446 42.059 -0.014 0.000 0.902 128 L HN 0.137 nan 8.230 nan 0.000 0.439 129 A N -0.115 122.694 122.820 -0.019 0.000 1.968 129 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 129 A C 2.353 179.924 177.584 -0.021 0.000 1.169 129 A CA 1.594 53.620 52.037 -0.019 0.000 0.638 129 A CB -0.628 18.360 19.000 -0.019 0.000 0.812 129 A HN 0.431 nan 8.150 nan 0.000 0.446 130 G N -1.816 106.968 108.800 -0.026 0.000 2.673 130 G HA2 0.379 4.339 3.960 -0.000 0.000 0.208 130 G HA3 0.379 4.339 3.960 -0.000 0.000 0.208 130 G C 0.200 175.081 174.900 -0.032 0.000 1.128 130 G CA 0.536 45.618 45.100 -0.030 0.000 0.805 130 G HN 0.529 nan 8.290 nan 0.000 0.526 131 E N -1.522 118.660 120.200 -0.031 0.000 9.129 131 E HA -0.183 4.167 4.350 -0.000 0.000 0.468 131 E C -0.459 176.119 176.600 -0.037 0.000 1.365 131 E CA 0.378 56.760 56.400 -0.030 0.000 2.372 131 E CB -0.363 29.322 29.700 -0.025 0.000 1.025 131 E HN 0.213 nan 8.360 nan 0.000 0.292 132 Q N -3.165 116.614 119.800 -0.034 0.000 2.451 132 Q HA -0.241 4.099 4.340 -0.000 0.000 0.305 132 Q C -0.554 175.417 176.000 -0.047 0.000 1.345 132 Q CA 1.430 57.210 55.803 -0.039 0.000 0.854 132 Q CB -2.244 26.468 28.738 -0.044 0.000 1.162 132 Q HN 0.640 nan 8.270 nan 0.000 0.440 133 A N 1.130 123.925 122.820 -0.041 0.000 2.544 133 A HA 0.410 4.730 4.320 -0.000 0.000 0.301 133 A C 0.941 178.505 177.584 -0.033 0.000 1.368 133 A CA 0.408 52.419 52.037 -0.043 0.000 1.045 133 A CB -0.056 18.921 19.000 -0.038 0.000 1.129 133 A HN 0.363 nan 8.150 nan 0.000 0.540 134 T N -0.036 114.496 114.554 -0.037 0.000 2.899 134 T HA 0.539 4.889 4.350 -0.000 0.000 0.295 134 T C -0.181 174.515 174.700 -0.006 0.000 1.033 134 T CA -0.559 61.530 62.100 -0.019 0.000 1.084 134 T CB 1.139 69.998 68.868 -0.015 0.000 0.979 134 T HN 0.495 nan 8.240 nan 0.000 0.532 135 K N 1.934 122.335 120.400 0.001 0.000 2.535 135 K HA 0.494 4.814 4.320 -0.000 0.000 0.253 135 K C -1.452 175.154 176.600 0.010 0.000 0.953 135 K CA -0.741 55.550 56.287 0.006 0.000 0.863 135 K CB 1.134 33.635 32.500 0.001 0.000 1.111 135 K HN 0.547 nan 8.250 nan 0.000 0.431 136 V N 4.094 124.020 119.914 0.020 0.000 2.368 136 V HA 0.370 4.490 4.120 -0.000 0.000 0.266 136 V C 0.399 176.494 176.094 0.003 0.000 1.045 136 V CA -0.697 61.612 62.300 0.014 0.000 0.899 136 V CB 0.895 32.736 31.823 0.030 0.000 1.006 136 V HN 0.889 nan 8.190 nan 0.000 0.470 137 A N 6.690 129.501 122.820 -0.016 0.000 2.993 137 A HA 0.137 4.457 4.320 -0.000 0.000 0.281 137 A C 0.895 178.469 177.584 -0.018 0.000 1.847 137 A CA -0.141 51.884 52.037 -0.019 0.000 1.470 137 A CB -0.649 18.325 19.000 -0.043 0.000 1.028 137 A HN 0.703 nan 8.150 nan 0.000 0.604 138 R N 1.846 122.348 120.500 0.003 0.000 3.152 138 R HA 0.074 4.414 4.340 -0.000 0.000 0.209 138 R C 0.668 176.985 176.300 0.028 0.000 1.649 138 R CA 0.600 56.705 56.100 0.008 0.000 1.185 138 R CB -0.290 30.016 30.300 0.011 0.000 1.258 138 R HN 0.638 nan 8.270 nan 0.000 0.656 139 A N 3.606 126.458 122.820 0.053 0.000 2.797 139 A HA 0.103 4.423 4.320 -0.000 0.000 0.287 139 A C 1.584 179.239 177.584 0.120 0.000 1.369 139 A CA -0.374 51.733 52.037 0.117 0.000 0.968 139 A CB -0.177 18.969 19.000 0.244 0.000 1.069 139 A HN 0.384 nan 8.150 nan 0.000 0.571 140 I N -0.356 120.245 120.570 0.051 0.000 2.058 140 I HA -0.205 3.965 4.170 -0.000 0.000 0.235 140 I C 2.469 178.603 176.117 0.029 0.000 1.053 140 I CA 1.584 62.889 61.300 0.010 0.000 1.313 140 I CB -1.188 36.772 38.000 -0.067 0.000 1.039 140 I HN 0.394 nan 8.210 nan 0.000 0.396 141 R N 1.109 121.619 120.500 0.017 0.000 2.115 141 R HA 0.001 4.341 4.340 -0.000 0.000 0.230 141 R C 2.215 178.535 176.300 0.033 0.000 1.111 141 R CA 1.402 57.514 56.100 0.021 0.000 0.976 141 R CB -0.729 29.578 30.300 0.012 0.000 0.870 141 R HN 0.431 nan 8.270 nan 0.000 0.445 142 A N -0.751 122.097 122.820 0.046 0.000 2.019 142 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 142 A C 1.967 179.573 177.584 0.035 0.000 1.164 142 A CA 1.717 53.782 52.037 0.047 0.000 0.644 142 A CB -0.445 18.596 19.000 0.069 0.000 0.805 142 A HN 0.333 nan 8.150 nan 0.000 0.449 143 S N -0.499 115.230 115.700 0.049 0.000 2.547 143 S HA 0.008 4.478 4.470 -0.000 0.000 0.235 143 S C 1.723 176.327 174.600 0.006 0.000 0.980 143 S CA 0.752 58.957 58.200 0.008 0.000 0.941 143 S CB -0.190 63.052 63.200 0.069 0.000 0.763 143 S HN 0.761 nan 8.310 nan 0.000 0.532 144 G N 1.012 109.824 108.800 0.021 0.000 2.777 144 G HA2 0.242 4.202 3.960 -0.000 0.000 0.211 144 G HA3 0.242 4.202 3.960 -0.000 0.000 0.211 144 G C 0.339 175.242 174.900 0.005 0.000 1.149 144 G CA 0.120 45.230 45.100 0.017 0.000 0.785 144 G HN 0.467 nan 8.290 nan 0.000 0.536 145 M N -1.834 117.767 119.600 0.001 0.000 2.534 145 M HA 0.432 4.912 4.480 -0.000 0.000 0.280 145 M C -3.495 172.803 176.300 -0.004 0.000 1.217 145 M CA -2.772 52.527 55.300 -0.002 0.000 0.893 145 M CB 0.829 33.431 32.600 0.004 0.000 1.730 145 M HN -0.264 nan 8.290 nan 0.000 0.483 146 P HA 0.220 nan 4.420 nan 0.000 0.250 146 P C 0.594 177.898 177.300 0.006 0.000 1.198 146 P CA 0.542 63.640 63.100 -0.004 0.000 1.118 146 P CB -0.050 31.648 31.700 -0.003 0.000 1.208 147 A N 3.542 126.369 122.820 0.012 0.000 1.835 147 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 147 A C 1.792 179.389 177.584 0.023 0.000 1.199 147 A CA 2.206 54.256 52.037 0.023 0.000 0.615 147 A CB -1.079 17.944 19.000 0.038 0.000 0.838 147 A HN 0.328 nan 8.150 nan 0.000 0.444 148 V N -1.137 118.792 119.914 0.025 0.000 0.643 148 V HA -0.474 3.646 4.120 -0.000 0.000 0.092 148 V C 1.974 178.083 176.094 0.024 0.000 1.388 148 V CA 2.607 64.921 62.300 0.023 0.000 3.247 148 V CB -1.658 30.175 31.823 0.016 0.000 0.496 148 V HN 0.593 nan 8.190 nan 0.000 0.497 149 I N 0.032 120.614 120.570 0.021 0.000 2.208 149 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 149 I C 2.269 178.400 176.117 0.023 0.000 1.097 149 I CA 2.433 63.744 61.300 0.019 0.000 1.363 149 I CB -0.340 37.670 38.000 0.017 0.000 1.051 149 I HN 0.477 nan 8.210 nan 0.000 0.413 150 I N 1.142 121.728 120.570 0.027 0.000 2.127 150 I HA -0.338 3.832 4.170 -0.000 0.000 0.241 150 I C 2.034 178.172 176.117 0.034 0.000 1.075 150 I CA 1.986 63.305 61.300 0.031 0.000 1.334 150 I CB -0.713 37.309 38.000 0.036 0.000 1.040 150 I HN 0.253 nan 8.210 nan 0.000 0.405 151 D N 0.414 120.839 120.400 0.041 0.000 2.123 151 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 151 D C 2.053 178.371 176.300 0.031 0.000 0.992 151 D CA 1.832 55.858 54.000 0.043 0.000 0.833 151 D CB -0.331 40.502 40.800 0.055 0.000 0.954 151 D HN 0.282 nan 8.370 nan 0.000 0.455 152 T N -0.229 114.341 114.554 0.026 0.000 2.915 152 T HA -0.063 4.287 4.350 -0.000 0.000 0.269 152 T C 1.953 176.664 174.700 0.018 0.000 1.071 152 T CA 1.156 63.268 62.100 0.020 0.000 1.132 152 T CB -0.196 68.683 68.868 0.018 0.000 0.878 152 T HN 0.238 nan 8.240 nan 0.000 0.479 153 A N 0.949 123.781 122.820 0.019 0.000 2.021 153 A HA 0.176 4.496 4.320 -0.000 0.000 0.216 153 A C 2.194 179.788 177.584 0.017 0.000 1.163 153 A CA 0.601 52.648 52.037 0.018 0.000 0.676 153 A CB -0.302 18.710 19.000 0.020 0.000 0.818 153 A HN 0.271 nan 8.150 nan 0.000 0.453 154 M N -0.465 119.146 119.600 0.019 0.000 2.236 154 M HA 0.024 4.504 4.480 -0.000 0.000 0.266 154 M C 2.092 178.399 176.300 0.011 0.000 1.070 154 M CA 1.028 56.338 55.300 0.017 0.000 1.137 154 M CB -1.074 31.538 32.600 0.020 0.000 1.378 154 M HN 0.404 nan 8.290 nan 0.000 0.426 155 R N 0.472 120.979 120.500 0.012 0.000 2.088 155 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 155 R C -1.137 175.166 176.300 0.005 0.000 1.136 155 R CA 1.147 57.252 56.100 0.008 0.000 0.926 155 R CB -1.934 28.373 30.300 0.011 0.000 0.837 155 R HN 0.264 nan 8.270 nan 0.000 0.429 156 P HA 0.043 nan 4.420 nan 0.000 0.241 156 P C -1.008 176.293 177.300 0.000 0.000 1.760 156 P CA 0.818 63.919 63.100 0.003 0.000 1.081 156 P CB -0.050 31.652 31.700 0.004 0.000 1.975 157 N N 0.447 119.146 118.700 -0.002 0.000 2.559 157 N HA 0.149 4.889 4.740 -0.000 0.000 0.247 157 N C -1.736 173.768 175.510 -0.010 0.000 1.063 157 N CA -0.166 52.881 53.050 -0.006 0.000 0.876 157 N CB -0.317 38.168 38.487 -0.004 0.000 1.608 157 N HN 0.294 nan 8.380 nan 0.000 0.467 158 P HA 0.161 nan 4.420 nan 0.000 0.282 158 P C -0.461 176.831 177.300 -0.012 0.000 1.286 158 P CA -0.003 63.090 63.100 -0.013 0.000 0.777 158 P CB 0.626 32.320 31.700 -0.011 0.000 1.184 159 A N -0.145 122.666 122.820 -0.014 0.000 2.710 159 A HA 0.356 4.676 4.320 -0.000 0.000 0.253 159 A C -0.039 177.539 177.584 -0.010 0.000 1.658 159 A CA -0.524 51.505 52.037 -0.013 0.000 0.851 159 A CB -0.881 18.110 19.000 -0.015 0.000 1.658 159 A HN 0.484 nan 8.150 nan 0.000 0.585 160 L N 0.133 121.350 121.223 -0.009 0.000 2.601 160 L HA 0.138 4.478 4.340 -0.000 0.000 0.277 160 L C -0.496 176.370 176.870 -0.006 0.000 1.219 160 L CA 0.306 55.142 54.840 -0.007 0.000 0.915 160 L CB -0.216 41.839 42.059 -0.007 0.000 1.160 160 L HN 0.482 nan 8.230 nan 0.000 0.494 161 V N 2.450 122.362 119.914 -0.004 0.000 4.959 161 V HA -0.220 3.900 4.120 -0.000 0.000 0.370 161 V C 0.640 176.732 176.094 -0.004 0.000 0.656 161 V CA 0.851 63.149 62.300 -0.004 0.000 1.480 161 V CB -1.372 30.449 31.823 -0.004 0.000 1.789 161 V HN 0.952 nan 8.190 nan 0.000 0.474 162 D N 2.652 123.050 120.400 -0.003 0.000 2.097 162 D HA -0.089 4.551 4.640 -0.000 0.000 0.197 162 D C 1.938 178.236 176.300 -0.003 0.000 0.984 162 D CA 1.587 55.585 54.000 -0.003 0.000 0.826 162 D CB 0.009 40.808 40.800 -0.001 0.000 0.973 162 D HN 0.655 nan 8.370 nan 0.000 0.460 163 L N 0.576 121.799 121.223 -0.001 0.000 2.103 163 L HA -0.231 4.109 4.340 -0.000 0.000 0.215 163 L C 2.043 178.912 176.870 -0.001 0.000 1.080 163 L CA 1.205 56.045 54.840 -0.000 0.000 0.764 163 L CB -0.591 41.469 42.059 0.002 0.000 0.890 163 L HN 0.085 nan 8.230 nan 0.000 0.435 164 A N -0.699 122.120 122.820 -0.002 0.000 2.302 164 A HA 0.099 4.419 4.320 -0.000 0.000 0.219 164 A C 1.843 179.425 177.584 -0.004 0.000 1.243 164 A CA 0.255 52.290 52.037 -0.002 0.000 0.856 164 A CB -0.228 18.771 19.000 -0.003 0.000 0.893 164 A HN 0.433 nan 8.150 nan 0.000 0.491 165 R N -1.201 119.297 120.500 -0.004 0.000 2.591 165 R HA 0.059 4.399 4.340 -0.000 0.000 0.288 165 R C -0.377 175.921 176.300 -0.002 0.000 0.947 165 R CA 0.715 56.812 56.100 -0.005 0.000 1.085 165 R CB 0.462 30.756 30.300 -0.010 0.000 1.618 165 R HN 0.415 nan 8.270 nan 0.000 0.524 166 T N 0.446 114.999 114.554 -0.003 0.000 2.727 166 T HA 0.530 4.880 4.350 -0.000 0.000 0.298 166 T C 0.139 174.833 174.700 -0.009 0.000 0.942 166 T CA -0.441 61.656 62.100 -0.005 0.000 0.997 166 T CB 1.102 69.967 68.868 -0.005 0.000 0.917 166 T HN -0.186 nan 8.240 nan 0.000 0.487 167 M N 2.915 122.508 119.600 -0.011 0.000 2.311 167 M HA 0.422 4.902 4.480 -0.000 0.000 0.325 167 M C -0.170 176.102 176.300 -0.047 0.000 1.061 167 M CA -1.137 54.151 55.300 -0.020 0.000 0.957 167 M CB 1.516 34.114 32.600 -0.004 0.000 1.646 167 M HN 0.724 nan 8.290 nan 0.000 0.434 168 D N 2.361 122.712 120.400 -0.082 0.000 2.368 168 D HA 0.521 5.161 4.640 -0.000 0.000 0.240 168 D C -0.467 175.741 176.300 -0.152 0.000 1.169 168 D CA 0.147 54.042 54.000 -0.175 0.000 0.906 168 D CB 0.920 41.556 40.800 -0.273 0.000 1.187 168 D HN 0.740 nan 8.370 nan 0.000 0.435 169 A N 2.356 125.055 122.820 -0.202 0.000 3.411 169 A HA 0.145 4.465 4.320 -0.000 0.000 0.238 169 A C 0.184 177.751 177.584 -0.029 0.000 1.140 169 A CA -0.514 51.472 52.037 -0.085 0.000 0.980 169 A CB -0.348 18.628 19.000 -0.039 0.000 1.371 169 A HN 0.641 nan 8.150 nan 0.000 0.700 170 H N -0.403 118.705 119.070 0.062 0.000 2.321 170 H HA -0.057 4.499 4.556 -0.000 0.000 0.300 170 H C -0.005 175.397 175.328 0.123 0.000 1.087 170 H CA 2.013 58.109 56.048 0.081 0.000 1.319 170 H CB 0.045 29.859 29.762 0.086 0.000 1.379 170 H HN 0.652 nan 8.280 nan 0.000 0.501 171 Y N -0.325 120.051 120.300 0.127 0.000 2.462 171 Y HA 0.227 4.777 4.550 -0.000 0.000 0.346 171 Y C 1.058 176.980 175.900 0.037 0.000 0.976 171 Y CA -0.756 57.385 58.100 0.069 0.000 1.044 171 Y CB 1.033 39.529 38.460 0.059 0.000 1.230 171 Y HN -0.168 nan 8.280 nan 0.000 0.455 172 I N 3.303 123.697 120.570 -0.294 0.000 2.623 172 I HA -0.289 3.881 4.170 -0.000 0.000 0.261 172 I C 2.038 178.177 176.117 0.036 0.000 1.204 172 I CA 1.477 62.693 61.300 -0.140 0.000 1.444 172 I CB -0.544 37.318 38.000 -0.229 0.000 1.094 172 I HN 0.757 nan 8.210 nan 0.000 0.451 173 A N 1.451 124.426 122.820 0.259 0.000 1.930 173 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 173 A C 2.317 179.980 177.584 0.131 0.000 1.175 173 A CA 1.135 53.312 52.037 0.234 0.000 0.627 173 A CB -0.572 18.616 19.000 0.313 0.000 0.815 173 A HN 0.397 nan 8.150 nan 0.000 0.443 174 L N -0.625 120.679 121.223 0.136 0.000 1.994 174 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 174 L C -0.399 176.496 176.870 0.041 0.000 1.071 174 L CA 1.513 56.399 54.840 0.077 0.000 0.745 174 L CB -1.722 40.381 42.059 0.073 0.000 0.892 174 L HN 0.193 nan 8.230 nan 0.000 0.431 175 P HA -0.236 nan 4.420 nan 0.000 0.218 175 P C 1.285 178.592 177.300 0.011 0.000 1.147 175 P CA 1.496 64.602 63.100 0.010 0.000 0.827 175 P CB -0.204 31.492 31.700 -0.006 0.000 0.778 176 R N -0.475 120.035 120.500 0.016 0.000 2.096 176 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 176 R C 2.026 178.340 176.300 0.023 0.000 1.127 176 R CA 1.759 57.867 56.100 0.013 0.000 0.968 176 R CB -1.363 28.946 30.300 0.015 0.000 0.861 176 R HN 0.061 nan 8.270 nan 0.000 0.440 177 A N 1.311 124.147 122.820 0.026 0.000 1.970 177 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 177 A C 2.223 179.831 177.584 0.041 0.000 1.170 177 A CA 1.450 53.503 52.037 0.027 0.000 0.645 177 A CB -0.625 18.388 19.000 0.021 0.000 0.816 177 A HN 0.630 nan 8.150 nan 0.000 0.447 178 T N -2.624 111.952 114.554 0.036 0.000 3.067 178 T HA 0.302 4.652 4.350 -0.000 0.000 0.261 178 T C 1.876 176.605 174.700 0.049 0.000 1.110 178 T CA 1.054 63.178 62.100 0.039 0.000 1.113 178 T CB -0.295 68.586 68.868 0.022 0.000 0.917 178 T HN 0.478 nan 8.240 nan 0.000 0.499 179 A N 2.219 125.066 122.820 0.046 0.000 1.869 179 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 179 A C 2.157 179.775 177.584 0.058 0.000 1.203 179 A CA 2.464 54.526 52.037 0.042 0.000 0.638 179 A CB -1.563 17.452 19.000 0.025 0.000 0.831 179 A HN 0.755 nan 8.150 nan 0.000 0.450 180 H N -0.102 118.963 119.070 -0.008 0.000 2.319 180 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 180 H C 2.013 177.335 175.328 -0.010 0.000 1.092 180 H CA 2.287 58.327 56.048 -0.014 0.000 1.302 180 H CB -0.114 29.638 29.762 -0.017 0.000 1.373 180 H HN 0.513 nan 8.280 nan 0.000 0.497 181 K N -0.319 120.151 120.400 0.117 0.000 2.074 181 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 181 K C 2.317 178.907 176.600 -0.017 0.000 1.048 181 K CA 1.990 58.312 56.287 0.058 0.000 0.926 181 K CB -0.115 32.426 32.500 0.068 0.000 0.713 181 K HN 0.409 nan 8.250 nan 0.000 0.444 182 M N 0.235 119.830 119.600 -0.009 0.000 2.098 182 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 182 M C 2.545 178.819 176.300 -0.043 0.000 1.072 182 M CA 1.480 56.776 55.300 -0.007 0.000 1.133 182 M CB -0.425 32.197 32.600 0.035 0.000 1.344 182 M HN 0.224 nan 8.290 nan 0.000 0.414 183 A N 0.981 123.757 122.820 -0.073 0.000 1.859 183 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 183 A C 1.635 179.109 177.584 -0.183 0.000 1.198 183 A CA 2.572 54.536 52.037 -0.120 0.000 0.629 183 A CB -1.166 17.739 19.000 -0.158 0.000 0.830 183 A HN 0.453 nan 8.150 nan 0.000 0.446 184 D N -0.585 119.649 120.400 -0.278 0.000 2.104 184 D HA -0.117 4.523 4.640 -0.000 0.000 0.194 184 D C 1.932 178.168 176.300 -0.107 0.000 0.994 184 D CA 1.553 55.413 54.000 -0.234 0.000 0.830 184 D CB -0.373 40.257 40.800 -0.284 0.000 0.959 184 D HN 0.202 nan 8.370 nan 0.000 0.452 185 V N 0.580 120.448 119.914 -0.077 0.000 2.295 185 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 185 V C 2.470 178.549 176.094 -0.026 0.000 1.049 185 V CA 1.276 63.555 62.300 -0.035 0.000 1.024 185 V CB -0.555 31.254 31.823 -0.022 0.000 0.648 185 V HN 0.252 nan 8.190 nan 0.000 0.447 186 L N 0.392 121.595 121.223 -0.034 0.000 2.079 186 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 186 L C 2.609 179.479 176.870 -0.001 0.000 1.081 186 L CA 1.751 56.577 54.840 -0.025 0.000 0.752 186 L CB -1.128 40.908 42.059 -0.038 0.000 0.896 186 L HN 0.490 nan 8.230 nan 0.000 0.433 187 G N -0.552 108.253 108.800 0.007 0.000 2.402 187 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 187 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 187 G C 1.641 176.596 174.900 0.092 0.000 1.162 187 G CA 0.656 45.819 45.100 0.104 0.000 0.777 187 G HN 0.460 nan 8.290 nan 0.000 0.539 188 A N 0.350 123.196 122.820 0.044 0.000 2.206 188 A HA 0.639 4.959 4.320 -0.000 0.000 0.211 188 A C 1.656 179.250 177.584 0.016 0.000 1.158 188 A CA 0.869 52.925 52.037 0.032 0.000 0.761 188 A CB -0.356 18.655 19.000 0.019 0.000 0.801 188 A HN 0.805 nan 8.150 nan 0.000 0.473 189 A N 0.447 123.273 122.820 0.010 0.000 2.526 189 A HA 0.471 4.791 4.320 -0.000 0.000 0.267 189 A C -0.156 177.427 177.584 -0.000 0.000 1.095 189 A CA 0.414 52.451 52.037 0.000 0.000 0.775 189 A CB -0.632 18.363 19.000 -0.007 0.000 1.036 189 A HN 0.461 nan 8.150 nan 0.000 0.510 190 L N 3.143 124.365 121.223 -0.002 0.000 2.454 190 L HA 0.346 4.686 4.340 -0.000 0.000 0.258 190 L C 0.355 177.222 176.870 -0.006 0.000 1.025 190 L CA 0.009 54.846 54.840 -0.005 0.000 0.901 190 L CB 1.161 43.218 42.059 -0.003 0.000 1.210 190 L HN 0.928 nan 8.230 nan 0.000 0.457 191 E N 1.403 121.598 120.200 -0.008 0.000 2.444 191 E HA 0.460 4.810 4.350 -0.000 0.000 0.203 191 E C 0.270 176.864 176.600 -0.009 0.000 0.847 191 E CA 0.122 56.517 56.400 -0.008 0.000 1.142 191 E CB 1.327 31.022 29.700 -0.009 0.000 1.125 191 E HN 0.595 nan 8.360 nan 0.000 0.521 192 A N 0.000 122.813 122.820 -0.011 0.000 2.254 192 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 192 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 192 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486