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 3fin_1_O DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEIK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.355 176.300 0.092 0.000 1.140 1 M CA 0.000 55.415 55.300 0.191 0.000 0.988 1 M CB 0.000 32.857 32.600 0.428 0.000 1.302 2 I N 2.998 123.612 120.570 0.073 0.000 2.342 2 I HA 0.420 4.590 4.170 -0.000 0.000 0.291 2 I C 0.009 176.117 176.117 -0.016 0.000 1.010 2 I CA 0.412 61.725 61.300 0.022 0.000 1.308 2 I CB 1.441 39.458 38.000 0.029 0.000 1.400 2 I HN 0.863 nan 8.210 nan 0.000 0.488 3 Q N 9.129 128.885 119.800 -0.073 0.000 2.387 3 Q HA 0.512 4.851 4.340 -0.000 0.000 0.273 3 Q C -2.626 173.340 176.000 -0.056 0.000 1.089 3 Q CA -1.958 53.775 55.803 -0.117 0.000 0.824 3 Q CB 2.920 31.502 28.738 -0.261 0.000 1.367 3 Q HN 0.291 nan 8.270 nan 0.000 0.443 4 P HA -0.061 nan 4.420 nan 0.000 0.260 4 P C -0.534 176.762 177.300 -0.007 0.000 1.207 4 P CA 0.855 63.946 63.100 -0.015 0.000 0.780 4 P CB 1.068 32.761 31.700 -0.012 0.000 0.789 5 Q N 0.311 120.124 119.800 0.023 0.000 3.737 5 Q HA -0.069 4.271 4.340 -0.000 0.000 0.198 5 Q C -0.416 175.646 176.000 0.104 0.000 0.654 5 Q CA 0.811 56.647 55.803 0.054 0.000 1.211 5 Q CB -1.790 26.957 28.738 0.015 0.000 0.687 5 Q HN 0.468 nan 8.270 nan 0.000 1.166 6 T N 1.092 115.692 114.554 0.078 0.000 2.913 6 T HA 0.403 4.753 4.350 -0.000 0.000 0.297 6 T C -0.470 174.360 174.700 0.217 0.000 1.029 6 T CA 0.096 62.261 62.100 0.107 0.000 1.104 6 T CB 0.386 69.281 68.868 0.045 0.000 0.964 6 T HN 0.101 nan 8.240 nan 0.000 0.532 7 Y N 2.431 122.716 120.300 -0.024 0.000 2.335 7 Y HA 0.399 4.949 4.550 -0.001 0.000 0.339 7 Y C -0.253 175.633 175.900 -0.022 0.000 0.987 7 Y CA -1.442 56.644 58.100 -0.023 0.000 1.140 7 Y CB 0.709 39.156 38.460 -0.021 0.000 1.173 7 Y HN 0.294 nan 8.280 nan 0.000 0.486 8 L N 3.644 124.860 121.223 -0.011 0.000 2.317 8 L HA 0.362 4.702 4.340 -0.000 0.000 0.281 8 L C 0.069 176.906 176.870 -0.055 0.000 1.024 8 L CA -1.079 53.745 54.840 -0.026 0.000 0.810 8 L CB 1.557 43.584 42.059 -0.053 0.000 1.240 8 L HN 0.571 nan 8.230 nan 0.000 0.427 9 E N 1.951 122.132 120.200 -0.032 0.000 2.331 9 E HA 0.324 4.673 4.350 -0.000 0.000 0.272 9 E C -0.646 175.917 176.600 -0.062 0.000 1.036 9 E CA -0.437 55.937 56.400 -0.044 0.000 0.864 9 E CB 1.398 31.080 29.700 -0.030 0.000 1.035 9 E HN 0.361 nan 8.360 nan 0.000 0.408 10 V N 1.808 121.680 119.914 -0.070 0.000 2.407 10 V HA 0.765 4.885 4.120 -0.000 0.000 0.278 10 V C -0.037 176.036 176.094 -0.034 0.000 1.037 10 V CA -0.428 61.837 62.300 -0.058 0.000 0.900 10 V CB 1.001 32.787 31.823 -0.060 0.000 0.983 10 V HN 0.741 nan 8.190 nan 0.000 0.459 11 A N 4.863 127.686 122.820 0.005 0.000 2.582 11 A HA 0.802 5.122 4.320 -0.000 0.000 0.336 11 A C -0.080 177.639 177.584 0.225 0.000 1.445 11 A CA 0.253 52.355 52.037 0.109 0.000 0.997 11 A CB -0.636 18.402 19.000 0.063 0.000 1.148 11 A HN 1.509 nan 8.150 nan 0.000 0.514 12 D N 0.316 120.969 120.400 0.422 0.000 3.180 12 D HA -0.075 4.565 4.640 -0.000 0.000 0.337 12 D C -0.576 175.974 176.300 0.416 0.000 1.444 12 D CA 0.095 54.348 54.000 0.421 0.000 0.767 12 D CB -0.564 40.314 40.800 0.129 0.000 1.344 12 D HN 0.271 nan 8.370 nan 0.000 0.469 13 N N -1.994 116.861 118.700 0.258 0.000 2.235 13 N HA 0.213 4.953 4.740 -0.000 0.000 0.231 13 N C 0.483 176.034 175.510 0.067 0.000 1.177 13 N CA -0.036 53.114 53.050 0.168 0.000 0.874 13 N CB 0.618 39.207 38.487 0.170 0.000 1.097 13 N HN 0.342 nan 8.380 nan 0.000 0.518 14 T N -0.748 113.833 114.554 0.045 0.000 2.802 14 T HA -0.044 4.305 4.350 -0.000 0.000 0.269 14 T C 1.531 176.231 174.700 0.001 0.000 1.062 14 T CA 1.982 64.089 62.100 0.011 0.000 1.133 14 T CB -0.368 68.496 68.868 -0.007 0.000 0.852 14 T HN 0.728 nan 8.240 nan 0.000 0.485 15 G N 0.576 109.376 108.800 -0.001 0.000 2.905 15 G HA2 0.014 3.973 3.960 -0.000 0.000 0.199 15 G HA3 0.014 3.973 3.960 -0.000 0.000 0.199 15 G C 0.425 175.307 174.900 -0.028 0.000 1.370 15 G CA -0.091 45.002 45.100 -0.012 0.000 0.966 15 G HN 0.871 nan 8.290 nan 0.000 0.522 16 A N 0.202 123.001 122.820 -0.035 0.000 2.475 16 A HA 0.624 4.943 4.320 -0.000 0.000 0.239 16 A C 1.428 178.975 177.584 -0.061 0.000 1.087 16 A CA 1.536 53.543 52.037 -0.051 0.000 0.779 16 A CB 0.321 19.284 19.000 -0.061 0.000 1.036 16 A HN 0.476 nan 8.150 nan 0.000 0.506 17 R N -0.691 119.766 120.500 -0.072 0.000 2.412 17 R HA 0.265 4.605 4.340 -0.000 0.000 0.212 17 R C -0.460 175.789 176.300 -0.085 0.000 0.878 17 R CA 0.867 56.920 56.100 -0.078 0.000 1.022 17 R CB 0.210 30.468 30.300 -0.069 0.000 1.265 17 R HN 0.797 nan 8.270 nan 0.000 0.620 18 K N 0.287 120.622 120.400 -0.109 0.000 2.557 18 K HA 0.437 4.757 4.320 -0.000 0.000 0.261 18 K C -0.848 175.590 176.600 -0.270 0.000 0.932 18 K CA -0.499 55.692 56.287 -0.159 0.000 0.829 18 K CB 2.768 35.200 32.500 -0.114 0.000 1.358 18 K HN -0.028 nan 8.250 nan 0.000 0.430 19 I N -1.796 118.571 120.570 -0.338 0.000 3.264 19 I HA 0.626 4.796 4.170 -0.000 0.000 0.315 19 I C -1.201 174.606 176.117 -0.517 0.000 1.154 19 I CA -1.264 59.807 61.300 -0.382 0.000 0.962 19 I CB 2.395 40.271 38.000 -0.208 0.000 1.265 19 I HN 0.575 nan 8.210 nan 0.000 0.463 20 M N 2.932 122.315 119.600 -0.363 0.000 2.326 20 M HA 0.434 4.914 4.480 -0.000 0.000 0.306 20 M C -0.801 175.454 176.300 -0.075 0.000 1.054 20 M CA -0.501 54.678 55.300 -0.201 0.000 0.922 20 M CB 1.737 34.283 32.600 -0.089 0.000 1.632 20 M HN 1.010 nan 8.290 nan 0.000 0.436 21 C N 5.106 124.391 119.300 -0.025 0.000 2.727 21 C HA 0.204 4.664 4.460 -0.000 0.000 0.401 21 C C 1.281 176.266 174.990 -0.008 0.000 1.294 21 C CA -0.249 58.758 59.018 -0.018 0.000 2.134 21 C CB -0.141 27.596 27.740 -0.006 0.000 2.724 21 C HN 0.932 nan 8.230 nan 0.000 0.677 22 I N 1.515 122.078 120.570 -0.010 0.000 4.228 22 I HA 0.319 4.489 4.170 -0.000 0.000 0.298 22 I C 0.606 176.723 176.117 -0.001 0.000 1.206 22 I CA 0.522 61.820 61.300 -0.005 0.000 1.322 22 I CB -0.789 37.206 38.000 -0.008 0.000 1.411 22 I HN 0.615 nan 8.210 nan 0.000 0.454 23 R N 0.075 120.574 120.500 -0.001 0.000 2.680 23 R HA 0.564 4.904 4.340 -0.000 0.000 0.269 23 R C -1.688 174.618 176.300 0.010 0.000 1.026 23 R CA -0.450 55.654 56.100 0.006 0.000 0.889 23 R CB 2.200 32.505 30.300 0.008 0.000 1.241 23 R HN -0.181 nan 8.270 nan 0.000 0.463 24 V N 5.471 125.396 119.914 0.019 0.000 2.370 24 V HA 0.536 4.656 4.120 -0.000 0.000 0.283 24 V C -0.884 175.230 176.094 0.034 0.000 1.023 24 V CA -0.689 61.629 62.300 0.030 0.000 0.857 24 V CB 1.169 33.019 31.823 0.044 0.000 0.985 24 V HN 0.690 nan 8.190 nan 0.000 0.443 25 L N 8.296 129.540 121.223 0.035 0.000 2.265 25 L HA 0.595 4.934 4.340 -0.000 0.000 0.288 25 L C 0.330 177.227 176.870 0.044 0.000 1.058 25 L CA 0.047 54.910 54.840 0.037 0.000 0.809 25 L CB 0.849 42.929 42.059 0.036 0.000 1.179 25 L HN 0.827 nan 8.230 nan 0.000 0.429 26 K N 1.237 121.660 120.400 0.039 0.000 1.702 26 K HA 0.232 4.552 4.320 -0.000 0.000 0.276 26 K C 0.084 176.703 176.600 0.031 0.000 0.624 26 K CA -0.432 55.878 56.287 0.038 0.000 0.378 26 K CB -0.237 32.289 32.500 0.043 0.000 2.180 26 K HN 0.568 nan 8.250 nan 0.000 0.753 27 G N 0.716 109.534 108.800 0.030 0.000 2.750 27 G HA2 0.055 4.015 3.960 -0.000 0.000 0.250 27 G HA3 0.055 4.015 3.960 -0.000 0.000 0.250 27 G C 0.511 175.426 174.900 0.025 0.000 1.230 27 G CA 0.444 45.559 45.100 0.025 0.000 0.883 27 G HN 0.488 nan 8.290 nan 0.000 0.573 28 S N -1.325 114.388 115.700 0.021 0.000 2.851 28 S HA 0.046 4.516 4.470 -0.000 0.000 0.227 28 S C 0.644 175.257 174.600 0.023 0.000 0.958 28 S CA 0.325 58.537 58.200 0.020 0.000 0.990 28 S CB -0.554 62.656 63.200 0.016 0.000 0.790 28 S HN 0.933 nan 8.310 nan 0.000 0.509 29 N N -0.838 117.880 118.700 0.029 0.000 2.706 29 N HA 0.205 4.945 4.740 -0.000 0.000 0.219 29 N C -0.344 175.194 175.510 0.048 0.000 1.336 29 N CA -0.017 53.054 53.050 0.035 0.000 1.663 29 N CB -0.682 37.823 38.487 0.031 0.000 1.373 29 N HN 0.304 nan 8.380 nan 0.000 0.619 30 A N 0.730 123.581 122.820 0.051 0.000 2.492 30 A HA 0.359 4.678 4.320 -0.000 0.000 0.236 30 A C 0.919 178.564 177.584 0.101 0.000 1.078 30 A CA 0.126 52.204 52.037 0.068 0.000 0.773 30 A CB 0.547 19.586 19.000 0.064 0.000 1.023 30 A HN 0.396 nan 8.150 nan 0.000 0.504 31 K N -0.265 120.234 120.400 0.166 0.000 2.312 31 K HA 0.166 4.486 4.320 -0.000 0.000 0.206 31 K C -0.432 176.406 176.600 0.398 0.000 1.121 31 K CA 0.506 56.965 56.287 0.287 0.000 0.923 31 K CB 0.047 32.787 32.500 0.399 0.000 1.162 31 K HN 0.712 nan 8.250 nan 0.000 0.478 32 Y N -0.031 120.281 120.300 0.019 0.000 2.654 32 Y HA 0.641 5.191 4.550 0.000 0.000 0.327 32 Y C -0.313 175.602 175.900 0.024 0.000 1.122 32 Y CA -2.191 55.922 58.100 0.022 0.000 1.227 32 Y CB 1.238 39.712 38.460 0.023 0.000 1.370 32 Y HN -0.015 nan 8.280 nan 0.000 0.528 33 A N 0.210 123.149 122.820 0.198 0.000 2.488 33 A HA 0.680 5.000 4.320 -0.000 0.000 0.298 33 A C -0.715 176.935 177.584 0.110 0.000 1.044 33 A CA -0.468 51.641 52.037 0.119 0.000 0.693 33 A CB 1.862 20.907 19.000 0.075 0.000 1.272 33 A HN 0.645 nan 8.150 nan 0.000 0.402 34 T N 0.011 114.621 114.554 0.093 0.000 2.831 34 T HA 0.517 4.867 4.350 -0.000 0.000 0.287 34 T C -0.533 174.214 174.700 0.077 0.000 1.070 34 T CA -0.297 61.856 62.100 0.089 0.000 1.010 34 T CB 1.104 70.027 68.868 0.092 0.000 1.264 34 T HN 1.122 nan 8.240 nan 0.000 0.532 35 V N 2.449 122.413 119.914 0.084 0.000 2.699 35 V HA 0.254 4.374 4.120 -0.000 0.000 0.296 35 V C 1.736 177.887 176.094 0.094 0.000 1.030 35 V CA 1.848 64.196 62.300 0.080 0.000 1.219 35 V CB -0.465 31.426 31.823 0.113 0.000 0.848 35 V HN 1.361 nan 8.190 nan 0.000 0.468 36 G N 3.388 112.245 108.800 0.095 0.000 2.163 36 G HA2 -0.149 3.810 3.960 -0.000 0.000 0.213 36 G HA3 -0.149 3.810 3.960 -0.000 0.000 0.213 36 G C -0.236 174.782 174.900 0.195 0.000 0.991 36 G CA -0.047 45.164 45.100 0.186 0.000 0.653 36 G HN 0.670 nan 8.290 nan 0.000 0.518 37 D N 0.136 120.599 120.400 0.106 0.000 2.198 37 D HA 0.535 5.175 4.640 -0.000 0.000 0.247 37 D C 0.352 176.684 176.300 0.054 0.000 1.010 37 D CA -0.378 53.680 54.000 0.096 0.000 0.880 37 D CB 2.260 43.105 40.800 0.076 0.000 1.209 37 D HN 0.084 nan 8.370 nan 0.000 0.451 38 V N 2.846 122.800 119.914 0.068 0.000 2.432 38 V HA 0.283 4.403 4.120 -0.000 0.000 0.271 38 V C 0.637 176.741 176.094 0.016 0.000 1.046 38 V CA -0.481 61.837 62.300 0.031 0.000 0.945 38 V CB 0.283 32.144 31.823 0.063 0.000 0.992 38 V HN 0.355 nan 8.190 nan 0.000 0.471 39 I N 2.988 123.553 120.570 -0.009 0.000 2.863 39 I HA 0.828 4.998 4.170 -0.000 0.000 0.311 39 I C -0.531 175.576 176.117 -0.016 0.000 1.026 39 I CA -0.970 60.326 61.300 -0.007 0.000 1.077 39 I CB 2.072 40.062 38.000 -0.016 0.000 1.262 39 I HN 0.221 nan 8.210 nan 0.000 0.461 40 V N 2.454 122.360 119.914 -0.013 0.000 2.732 40 V HA 0.944 5.064 4.120 -0.000 0.000 0.310 40 V C 0.193 176.271 176.094 -0.027 0.000 1.053 40 V CA -0.212 62.077 62.300 -0.017 0.000 0.957 40 V CB 1.450 33.267 31.823 -0.009 0.000 1.018 40 V HN 1.091 nan 8.190 nan 0.000 0.452 41 A N 2.102 124.901 122.820 -0.036 0.000 2.599 41 A HA 0.728 5.048 4.320 -0.000 0.000 0.294 41 A C -0.589 176.962 177.584 -0.055 0.000 1.055 41 A CA -0.216 51.791 52.037 -0.050 0.000 0.683 41 A CB 1.585 20.542 19.000 -0.071 0.000 1.278 41 A HN 1.120 nan 8.150 nan 0.000 0.412 42 S N 0.492 116.155 115.700 -0.062 0.000 2.508 42 S HA 0.641 5.111 4.470 -0.000 0.000 0.284 42 S C -0.101 174.442 174.600 -0.095 0.000 1.192 42 S CA -0.619 57.545 58.200 -0.060 0.000 1.070 42 S CB 1.173 64.349 63.200 -0.041 0.000 1.004 42 S HN 1.365 nan 8.310 nan 0.000 0.493 43 V N 4.003 123.868 119.914 -0.083 0.000 2.521 43 V HA 0.207 4.327 4.120 -0.000 0.000 0.286 43 V C 0.946 176.976 176.094 -0.107 0.000 1.034 43 V CA -0.195 62.043 62.300 -0.103 0.000 1.045 43 V CB 0.378 32.157 31.823 -0.073 0.000 0.974 43 V HN 0.899 nan 8.190 nan 0.000 0.480 44 K N 3.468 123.770 120.400 -0.162 0.000 2.358 44 K HA 0.183 4.503 4.320 -0.000 0.000 0.197 44 K C 0.304 176.867 176.600 -0.062 0.000 1.025 44 K CA 0.222 56.439 56.287 -0.117 0.000 1.104 44 K CB 0.431 32.810 32.500 -0.202 0.000 0.855 44 K HN 1.017 nan 8.250 nan 0.000 0.531 45 E N -0.847 119.310 120.200 -0.073 0.000 2.716 45 E HA 0.358 4.708 4.350 -0.000 0.000 0.379 45 E C -1.195 175.375 176.600 -0.050 0.000 0.969 45 E CA -0.401 55.974 56.400 -0.041 0.000 0.735 45 E CB 0.051 29.740 29.700 -0.018 0.000 1.498 45 E HN -0.045 nan 8.360 nan 0.000 0.395 46 A N 2.784 125.579 122.820 -0.041 0.000 2.717 46 A HA 0.880 5.200 4.320 -0.000 0.000 0.262 46 A C -0.516 177.049 177.584 -0.032 0.000 1.483 46 A CA -0.577 51.436 52.037 -0.040 0.000 0.889 46 A CB 0.647 19.626 19.000 -0.035 0.000 1.604 46 A HN 0.513 nan 8.150 nan 0.000 0.523 47 I N -1.472 119.081 120.570 -0.028 0.000 2.892 47 I HA 0.519 4.689 4.170 -0.000 0.000 0.306 47 I C -1.738 174.368 176.117 -0.017 0.000 1.078 47 I CA -1.965 59.321 61.300 -0.024 0.000 1.032 47 I CB 1.528 39.510 38.000 -0.029 0.000 1.229 47 I HN 0.444 nan 8.210 nan 0.000 0.435 48 P HA -0.192 nan 4.420 nan 0.000 0.209 48 P C -0.181 177.114 177.300 -0.008 0.000 1.080 48 P CA 1.614 64.708 63.100 -0.010 0.000 0.971 48 P CB 0.056 31.751 31.700 -0.009 0.000 0.768 49 R N 0.426 120.922 120.500 -0.007 0.000 4.680 49 R HA 0.358 4.698 4.340 -0.000 0.000 0.222 49 R C 0.687 176.984 176.300 -0.004 0.000 1.803 49 R CA -0.073 56.025 56.100 -0.004 0.000 1.560 49 R CB -1.073 29.226 30.300 -0.002 0.000 1.412 49 R HN 0.209 nan 8.270 nan 0.000 0.815 50 G N -0.822 107.973 108.800 -0.007 0.000 2.477 50 G HA2 0.432 4.392 3.960 -0.000 0.000 0.304 50 G HA3 0.432 4.392 3.960 -0.000 0.000 0.304 50 G C 0.510 175.406 174.900 -0.006 0.000 1.175 50 G CA -0.243 44.852 45.100 -0.007 0.000 0.907 50 G HN 0.298 nan 8.290 nan 0.000 0.509 51 A N 0.095 122.912 122.820 -0.006 0.000 2.195 51 A HA 0.488 4.807 4.320 -0.000 0.000 0.210 51 A C 0.573 178.152 177.584 -0.009 0.000 1.165 51 A CA 0.432 52.465 52.037 -0.005 0.000 0.806 51 A CB 0.211 19.209 19.000 -0.003 0.000 0.847 51 A HN 0.530 nan 8.150 nan 0.000 0.482 52 V N 1.142 121.048 119.914 -0.013 0.000 2.540 52 V HA 0.322 4.442 4.120 -0.000 0.000 0.302 52 V C -0.745 175.337 176.094 -0.020 0.000 1.035 52 V CA -0.741 61.548 62.300 -0.018 0.000 0.873 52 V CB 1.857 33.666 31.823 -0.023 0.000 0.992 52 V HN 0.426 nan 8.190 nan 0.000 0.428 53 K N 3.606 123.994 120.400 -0.020 0.000 2.203 53 K HA 0.537 4.857 4.320 -0.000 0.000 0.251 53 K C -0.359 176.227 176.600 -0.024 0.000 0.944 53 K CA -0.789 55.486 56.287 -0.020 0.000 0.829 53 K CB 1.977 34.468 32.500 -0.015 0.000 1.125 53 K HN 0.627 nan 8.250 nan 0.000 0.430 54 E N 0.457 120.642 120.200 -0.024 0.000 2.568 54 E HA -0.065 4.285 4.350 -0.000 0.000 0.262 54 E C 0.609 177.195 176.600 -0.024 0.000 0.961 54 E CA 0.929 57.313 56.400 -0.027 0.000 0.945 54 E CB 0.117 29.805 29.700 -0.021 0.000 0.924 54 E HN 0.878 nan 8.360 nan 0.000 0.467 55 G N 3.055 111.838 108.800 -0.029 0.000 2.182 55 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.248 55 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.248 55 G C -0.737 174.149 174.900 -0.022 0.000 1.042 55 G CA -0.067 45.020 45.100 -0.023 0.000 0.775 55 G HN 0.517 nan 8.290 nan 0.000 0.501 56 D N -0.648 119.735 120.400 -0.029 0.000 2.256 56 D HA 0.526 5.165 4.640 -0.000 0.000 0.246 56 D C 0.277 176.560 176.300 -0.029 0.000 1.042 56 D CA -0.468 53.517 54.000 -0.025 0.000 0.841 56 D CB 2.036 42.821 40.800 -0.024 0.000 1.223 56 D HN 0.066 nan 8.370 nan 0.000 0.470 57 V N 2.567 122.467 119.914 -0.023 0.000 2.427 57 V HA 0.358 4.477 4.120 -0.000 0.000 0.268 57 V C 0.470 176.550 176.094 -0.024 0.000 1.046 57 V CA -0.189 62.098 62.300 -0.023 0.000 0.970 57 V CB 0.737 32.550 31.823 -0.016 0.000 1.001 57 V HN 0.445 nan 8.190 nan 0.000 0.476 58 V N 3.435 123.331 119.914 -0.030 0.000 3.158 58 V HA 0.746 4.866 4.120 -0.000 0.000 0.311 58 V C -0.694 175.381 176.094 -0.032 0.000 1.181 58 V CA -1.190 61.092 62.300 -0.030 0.000 1.054 58 V CB 2.451 34.252 31.823 -0.038 0.000 1.085 58 V HN 0.680 nan 8.190 nan 0.000 0.446 59 K N 0.733 121.114 120.400 -0.031 0.000 2.208 59 K HA 0.943 5.262 4.320 -0.000 0.000 0.247 59 K C -0.339 176.228 176.600 -0.055 0.000 0.953 59 K CA -0.156 56.111 56.287 -0.033 0.000 0.837 59 K CB 2.141 34.631 32.500 -0.017 0.000 1.131 59 K HN 1.226 nan 8.250 nan 0.000 0.431 60 A N 0.665 123.442 122.820 -0.072 0.000 2.593 60 A HA 0.776 5.096 4.320 -0.000 0.000 0.304 60 A C -1.729 175.761 177.584 -0.157 0.000 1.233 60 A CA -0.644 51.326 52.037 -0.113 0.000 0.661 60 A CB 1.650 20.590 19.000 -0.100 0.000 1.338 60 A HN 0.411 nan 8.150 nan 0.000 0.495 61 V N 0.260 120.048 119.914 -0.209 0.000 2.817 61 V HA 0.523 4.643 4.120 -0.000 0.000 0.303 61 V C -1.143 174.837 176.094 -0.188 0.000 1.151 61 V CA -0.571 61.574 62.300 -0.260 0.000 0.929 61 V CB 1.681 33.135 31.823 -0.614 0.000 1.030 61 V HN 1.085 nan 8.190 nan 0.000 0.427 62 V N 7.293 127.142 119.914 -0.107 0.000 2.585 62 V HA 0.181 4.301 4.120 -0.000 0.000 0.296 62 V C 1.232 177.274 176.094 -0.086 0.000 1.035 62 V CA 0.983 63.239 62.300 -0.073 0.000 1.084 62 V CB 0.909 32.722 31.823 -0.018 0.000 0.953 62 V HN 1.048 nan 8.190 nan 0.000 0.483 63 V N 2.374 122.217 119.914 -0.118 0.000 2.840 63 V HA 0.406 4.526 4.120 -0.000 0.000 0.234 63 V C 0.822 176.772 176.094 -0.240 0.000 1.159 63 V CA -0.003 62.208 62.300 -0.148 0.000 1.194 63 V CB -0.081 31.639 31.823 -0.171 0.000 0.971 63 V HN 0.711 nan 8.190 nan 0.000 0.494 64 R N 0.884 121.165 120.500 -0.365 0.000 2.828 64 R HA 0.776 5.115 4.340 -0.000 0.000 0.264 64 R C -0.423 175.790 176.300 -0.146 0.000 1.022 64 R CA 0.335 56.029 56.100 -0.678 0.000 1.021 64 R CB 1.917 31.516 30.300 -1.169 0.000 1.163 64 R HN 0.694 nan 8.270 nan 0.000 0.494 65 T N -2.354 112.310 114.554 0.183 0.000 2.731 65 T HA 0.285 4.635 4.350 -0.000 0.000 0.300 65 T C -0.008 174.855 174.700 0.271 0.000 1.283 65 T CA -0.886 61.333 62.100 0.197 0.000 1.005 65 T CB 1.672 70.644 68.868 0.174 0.000 1.420 65 T HN 0.454 nan 8.240 nan 0.000 0.503 66 K N -0.099 120.398 120.400 0.162 0.000 2.360 66 K HA 0.365 4.685 4.320 -0.000 0.000 0.196 66 K C 0.380 177.035 176.600 0.092 0.000 1.049 66 K CA 0.182 56.545 56.287 0.126 0.000 1.049 66 K CB 0.111 32.664 32.500 0.089 0.000 0.881 66 K HN 0.468 nan 8.250 nan 0.000 0.542 67 K N 3.189 123.648 120.400 0.098 0.000 2.263 67 K HA 0.065 4.385 4.320 -0.000 0.000 0.282 67 K C -0.851 175.787 176.600 0.064 0.000 1.089 67 K CA -0.434 55.898 56.287 0.076 0.000 0.907 67 K CB 0.350 32.904 32.500 0.090 0.000 1.148 67 K HN 0.170 nan 8.250 nan 0.000 0.470 68 E N 4.114 124.331 120.200 0.029 0.000 3.056 68 E HA -0.174 4.176 4.350 -0.000 0.000 0.264 68 E C -0.525 176.085 176.600 0.017 0.000 0.899 68 E CA 0.551 56.952 56.400 0.001 0.000 0.966 68 E CB -0.192 29.500 29.700 -0.014 0.000 0.913 68 E HN 0.373 nan 8.360 nan 0.000 0.522 69 I N 3.000 123.576 120.570 0.009 0.000 2.342 69 I HA 0.132 4.301 4.170 -0.000 0.000 0.291 69 I C 0.903 177.024 176.117 0.008 0.000 1.010 69 I CA -0.188 61.130 61.300 0.030 0.000 1.308 69 I CB 0.771 38.807 38.000 0.060 0.000 1.400 69 I HN 0.232 nan 8.210 nan 0.000 0.488 70 K N 6.434 126.842 120.400 0.012 0.000 2.258 70 K HA 0.418 4.738 4.320 -0.000 0.000 0.284 70 K C -0.259 176.346 176.600 0.007 0.000 1.051 70 K CA -0.784 55.505 56.287 0.004 0.000 0.923 70 K CB 0.889 33.391 32.500 0.002 0.000 1.046 70 K HN 0.365 nan 8.250 nan 0.000 0.474 71 R N 3.167 123.668 120.500 0.002 0.000 2.368 71 R HA 0.146 4.486 4.340 -0.000 0.000 0.302 71 R C -1.662 174.639 176.300 0.003 0.000 1.002 71 R CA -2.039 54.064 56.100 0.005 0.000 0.929 71 R CB 0.811 31.112 30.300 0.001 0.000 1.073 71 R HN 0.484 nan 8.270 nan 0.000 0.464 72 P HA -0.114 nan 4.420 nan 0.000 0.230 72 P C 0.159 177.460 177.300 0.001 0.000 1.158 72 P CA 0.941 64.043 63.100 0.003 0.000 0.769 72 P CB 0.231 31.934 31.700 0.005 0.000 0.807 73 D N -1.558 118.843 120.400 0.001 0.000 2.340 73 D HA 0.144 4.784 4.640 -0.000 0.000 0.220 73 D C 1.459 177.758 176.300 -0.002 0.000 1.039 73 D CA 0.493 54.493 54.000 0.000 0.000 0.866 73 D CB -0.693 40.107 40.800 0.001 0.000 0.913 73 D HN 0.195 nan 8.370 nan 0.000 0.523 74 G N -0.309 108.489 108.800 -0.003 0.000 2.176 74 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.253 74 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.253 74 G C 0.466 175.361 174.900 -0.008 0.000 0.979 74 G CA 0.473 45.570 45.100 -0.005 0.000 0.641 74 G HN 0.881 nan 8.290 nan 0.000 0.530 75 S N -0.505 115.190 115.700 -0.009 0.000 2.745 75 S HA 0.949 5.419 4.470 -0.000 0.000 0.292 75 S C -0.014 174.574 174.600 -0.020 0.000 1.133 75 S CA 0.453 58.644 58.200 -0.015 0.000 0.998 75 S CB 2.504 65.694 63.200 -0.016 0.000 1.087 75 S HN 2.015 nan 8.310 nan 0.000 0.551 76 A N 0.054 122.854 122.820 -0.032 0.000 2.515 76 A HA 0.773 5.093 4.320 -0.000 0.000 0.298 76 A C -1.317 176.218 177.584 -0.080 0.000 1.059 76 A CA -0.630 51.381 52.037 -0.044 0.000 0.698 76 A CB 1.142 20.120 19.000 -0.037 0.000 1.289 76 A HN 0.881 nan 8.150 nan 0.000 0.404 77 I N 0.645 121.147 120.570 -0.113 0.000 2.603 77 I HA 0.813 4.983 4.170 -0.000 0.000 0.300 77 I C -0.161 175.771 176.117 -0.308 0.000 1.017 77 I CA -0.593 60.568 61.300 -0.232 0.000 1.098 77 I CB 1.663 39.510 38.000 -0.255 0.000 1.279 77 I HN 0.741 nan 8.210 nan 0.000 0.437 78 R N 5.625 125.857 120.500 -0.446 0.000 2.515 78 R HA 0.495 4.835 4.340 -0.000 0.000 0.278 78 R C -1.656 174.353 176.300 -0.485 0.000 1.107 78 R CA -0.448 55.433 56.100 -0.364 0.000 0.945 78 R CB 0.940 31.154 30.300 -0.144 0.000 1.219 78 R HN 0.497 nan 8.270 nan 0.000 0.434 79 F N 1.080 121.042 119.950 0.021 0.000 2.266 79 F HA 0.301 4.827 4.527 -0.000 0.000 0.306 79 F C 1.301 177.113 175.800 0.019 0.000 1.016 79 F CA -0.321 57.691 58.000 0.020 0.000 1.127 79 F CB 0.589 39.602 39.000 0.023 0.000 1.735 79 F HN 0.566 nan 8.300 nan 0.000 0.540 80 D N -1.417 119.141 120.400 0.264 0.000 2.449 80 D HA 0.104 4.744 4.640 -0.000 0.000 0.210 80 D C -1.345 175.022 176.300 0.112 0.000 1.094 80 D CA 0.383 54.466 54.000 0.138 0.000 0.846 80 D CB 0.194 41.057 40.800 0.106 0.000 1.003 80 D HN 0.503 nan 8.370 nan 0.000 0.504 81 D N -0.843 119.634 120.400 0.129 0.000 2.747 81 D HA 0.035 4.675 4.640 -0.000 0.000 0.218 81 D C -0.982 175.352 176.300 0.057 0.000 1.230 81 D CA -0.636 53.411 54.000 0.078 0.000 0.774 81 D CB -0.140 40.689 40.800 0.049 0.000 1.667 81 D HN -0.190 nan 8.370 nan 0.000 0.499 82 N N 0.223 118.954 118.700 0.051 0.000 2.374 82 N HA 0.492 5.232 4.740 -0.000 0.000 0.241 82 N C -0.265 175.233 175.510 -0.019 0.000 1.262 82 N CA 0.309 53.373 53.050 0.024 0.000 0.880 82 N CB 0.698 39.205 38.487 0.034 0.000 1.105 82 N HN 0.751 nan 8.380 nan 0.000 0.438 83 A N -0.559 122.226 122.820 -0.059 0.000 2.608 83 A HA 0.868 5.188 4.320 -0.000 0.000 0.292 83 A C -1.502 176.026 177.584 -0.093 0.000 1.066 83 A CA -0.246 51.744 52.037 -0.079 0.000 0.676 83 A CB 1.013 19.951 19.000 -0.103 0.000 1.277 83 A HN 0.828 nan 8.150 nan 0.000 0.413 84 A N -0.393 122.374 122.820 -0.088 0.000 2.567 84 A HA 0.871 5.191 4.320 -0.000 0.000 0.289 84 A C -1.596 175.931 177.584 -0.095 0.000 1.177 84 A CA -0.463 51.513 52.037 -0.102 0.000 0.694 84 A CB 1.083 20.025 19.000 -0.097 0.000 1.292 84 A HN 1.773 nan 8.150 nan 0.000 0.425 85 V N 0.999 120.840 119.914 -0.122 0.000 2.577 85 V HA 0.377 4.497 4.120 -0.000 0.000 0.303 85 V C -0.573 175.448 176.094 -0.122 0.000 1.042 85 V CA -0.360 61.875 62.300 -0.107 0.000 0.872 85 V CB 1.379 33.125 31.823 -0.129 0.000 0.998 85 V HN 0.728 nan 8.190 nan 0.000 0.423 86 I N 5.351 125.871 120.570 -0.085 0.000 3.112 86 I HA 0.180 4.350 4.170 -0.000 0.000 0.284 86 I C 0.082 176.147 176.117 -0.088 0.000 1.227 86 I CA 0.707 61.960 61.300 -0.078 0.000 1.369 86 I CB 0.159 38.128 38.000 -0.053 0.000 1.376 86 I HN 0.294 nan 8.210 nan 0.000 0.608 87 I N 3.294 123.820 120.570 -0.074 0.000 2.752 87 I HA 0.195 4.364 4.170 -0.000 0.000 0.295 87 I C -0.357 175.747 176.117 -0.022 0.000 1.219 87 I CA -0.718 60.544 61.300 -0.062 0.000 1.030 87 I CB 1.871 39.807 38.000 -0.106 0.000 1.259 87 I HN 0.614 nan 8.210 nan 0.000 0.423 88 N N 3.330 122.030 118.700 -0.000 0.000 2.467 88 N HA 0.089 4.829 4.740 -0.000 0.000 0.262 88 N C 0.609 176.133 175.510 0.024 0.000 1.234 88 N CA 0.138 53.194 53.050 0.010 0.000 0.952 88 N CB 0.964 39.460 38.487 0.015 0.000 1.158 88 N HN 0.450 nan 8.380 nan 0.000 0.463 89 N N 1.017 119.730 118.700 0.020 0.000 2.258 89 N HA -0.162 4.577 4.740 -0.000 0.000 0.187 89 N C 0.523 176.057 175.510 0.040 0.000 1.012 89 N CA 1.358 54.424 53.050 0.027 0.000 0.870 89 N CB -0.002 38.496 38.487 0.019 0.000 0.977 89 N HN 0.607 nan 8.380 nan 0.000 0.434 90 Q N 0.358 120.181 119.800 0.038 0.000 2.329 90 Q HA 0.146 4.486 4.340 -0.000 0.000 0.208 90 Q C -0.127 175.917 176.000 0.073 0.000 0.934 90 Q CA -0.120 55.709 55.803 0.044 0.000 0.951 90 Q CB 0.339 29.096 28.738 0.031 0.000 1.017 90 Q HN 0.194 nan 8.270 nan 0.000 0.490 91 L N 0.253 121.535 121.223 0.098 0.000 4.137 91 L HA -0.263 4.076 4.340 -0.000 0.000 0.421 91 L C -0.492 176.482 176.870 0.173 0.000 1.162 91 L CA 1.503 56.452 54.840 0.181 0.000 0.978 91 L CB -2.423 39.824 42.059 0.313 0.000 1.957 91 L HN 0.451 nan 8.230 nan 0.000 0.978 92 E N 1.960 122.214 120.200 0.091 0.000 2.174 92 E HA 0.334 4.683 4.350 -0.000 0.000 0.282 92 E C -1.800 174.819 176.600 0.032 0.000 0.992 92 E CA -1.987 54.455 56.400 0.071 0.000 0.803 92 E CB 1.080 30.809 29.700 0.047 0.000 1.090 92 E HN 0.108 nan 8.360 nan 0.000 0.396 93 P HA -0.121 nan 4.420 nan 0.000 0.264 93 P C 0.018 177.313 177.300 -0.009 0.000 1.179 93 P CA 0.375 63.464 63.100 -0.017 0.000 0.763 93 P CB 0.888 32.574 31.700 -0.023 0.000 0.806 94 R N 1.478 121.969 120.500 -0.015 0.000 2.200 94 R HA 0.080 4.420 4.340 -0.000 0.000 0.208 94 R C 1.495 177.792 176.300 -0.004 0.000 1.033 94 R CA 0.745 56.840 56.100 -0.008 0.000 1.000 94 R CB -0.087 30.206 30.300 -0.012 0.000 0.906 94 R HN 0.599 nan 8.270 nan 0.000 0.462 95 G N -0.899 107.898 108.800 -0.005 0.000 2.535 95 G HA2 0.155 4.115 3.960 -0.000 0.000 0.303 95 G HA3 0.155 4.115 3.960 -0.000 0.000 0.303 95 G C 0.672 175.569 174.900 -0.005 0.000 1.237 95 G CA -0.059 45.043 45.100 0.003 0.000 0.986 95 G HN 0.176 nan 8.290 nan 0.000 0.494 96 T N -3.467 111.082 114.554 -0.008 0.000 2.969 96 T HA 0.331 4.681 4.350 -0.000 0.000 0.250 96 T C 1.131 175.798 174.700 -0.055 0.000 1.021 96 T CA -0.049 62.037 62.100 -0.023 0.000 1.003 96 T CB 0.317 69.175 68.868 -0.017 0.000 1.040 96 T HN 0.294 nan 8.240 nan 0.000 0.492 97 R N 0.040 120.495 120.500 -0.075 0.000 3.024 97 R HA 0.862 5.202 4.340 -0.000 0.000 0.224 97 R C -1.395 174.787 176.300 -0.196 0.000 1.490 97 R CA -0.746 55.241 56.100 -0.188 0.000 1.057 97 R CB 1.459 31.569 30.300 -0.316 0.000 1.723 97 R HN 0.168 nan 8.270 nan 0.000 0.520 98 V N 0.762 120.440 119.914 -0.394 0.000 3.036 98 V HA 0.398 4.518 4.120 -0.000 0.000 0.280 98 V C -1.761 174.067 176.094 -0.443 0.000 1.497 98 V CA -0.632 61.532 62.300 -0.227 0.000 0.982 98 V CB 1.833 33.586 31.823 -0.117 0.000 1.171 98 V HN 0.584 nan 8.190 nan 0.000 0.444 99 F N 3.001 122.926 119.950 -0.041 0.000 2.611 99 F HA 0.848 5.375 4.527 -0.000 0.000 0.374 99 F C 1.286 177.061 175.800 -0.041 0.000 1.110 99 F CA -0.103 57.877 58.000 -0.033 0.000 1.090 99 F CB 0.892 39.874 39.000 -0.030 0.000 1.388 99 F HN 0.916 nan 8.300 nan 0.000 0.501 100 G N 1.744 110.656 108.800 0.187 0.000 3.015 100 G HA2 -0.088 3.871 3.960 -0.000 0.000 0.286 100 G HA3 -0.088 3.871 3.960 -0.000 0.000 0.286 100 G C -2.430 172.482 174.900 0.019 0.000 0.270 100 G CA -0.968 44.185 45.100 0.089 0.000 1.219 100 G HN 0.432 nan 8.290 nan 0.000 0.270 101 P HA -0.046 nan 4.420 nan 0.000 0.299 101 P C 0.341 177.601 177.300 -0.067 0.000 1.969 101 P CA 2.179 65.303 63.100 0.040 0.000 1.765 101 P CB -0.039 31.762 31.700 0.167 0.000 0.239 102 V N -8.517 111.353 119.914 -0.074 0.000 2.694 102 V HA 0.538 4.657 4.120 -0.000 0.000 0.271 102 V C -1.225 174.927 176.094 0.096 0.000 1.837 102 V CA -0.765 61.467 62.300 -0.114 0.000 0.848 102 V CB 0.523 32.319 31.823 -0.045 0.000 1.369 102 V HN 0.791 nan 8.190 nan 0.000 0.403 103 A N 2.893 125.785 122.820 0.120 0.000 2.289 103 A HA 0.738 5.058 4.320 -0.000 0.000 0.298 103 A C 1.162 178.825 177.584 0.133 0.000 1.208 103 A CA -0.141 52.030 52.037 0.225 0.000 0.845 103 A CB 0.713 19.875 19.000 0.271 0.000 1.125 103 A HN 1.518 nan 8.150 nan 0.000 0.517 104 R N 1.544 122.113 120.500 0.116 0.000 2.316 104 R HA -0.177 4.163 4.340 -0.000 0.000 0.232 104 R C 0.102 176.449 176.300 0.079 0.000 1.137 104 R CA 1.824 57.973 56.100 0.082 0.000 1.012 104 R CB -0.274 30.065 30.300 0.064 0.000 0.859 104 R HN 0.674 nan 8.270 nan 0.000 0.474 105 E N 1.214 121.469 120.200 0.092 0.000 2.396 105 E HA -0.101 4.249 4.350 -0.000 0.000 0.200 105 E C 1.681 178.337 176.600 0.093 0.000 1.023 105 E CA 0.816 57.266 56.400 0.084 0.000 0.857 105 E CB -0.112 29.645 29.700 0.095 0.000 0.775 105 E HN 0.403 nan 8.360 nan 0.000 0.525 106 L N -0.279 121.011 121.223 0.112 0.000 2.044 106 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 106 L C 2.522 179.460 176.870 0.113 0.000 1.075 106 L CA 1.006 55.942 54.840 0.160 0.000 0.747 106 L CB -0.176 41.986 42.059 0.172 0.000 0.903 106 L HN 0.042 nan 8.230 nan 0.000 0.435 107 R N -0.152 120.392 120.500 0.073 0.000 2.117 107 R HA -0.189 4.151 4.340 -0.000 0.000 0.243 107 R C 2.194 178.492 176.300 -0.003 0.000 1.143 107 R CA 1.314 57.432 56.100 0.031 0.000 0.968 107 R CB 0.000 30.317 30.300 0.028 0.000 0.863 107 R HN 0.337 nan 8.270 nan 0.000 0.444 108 E N 0.529 120.737 120.200 0.013 0.000 2.058 108 E HA -0.198 4.151 4.350 -0.000 0.000 0.194 108 E C 1.858 178.439 176.600 -0.031 0.000 0.997 108 E CA 1.146 57.545 56.400 -0.002 0.000 0.801 108 E CB -0.031 29.679 29.700 0.017 0.000 0.746 108 E HN 0.247 nan 8.360 nan 0.000 0.450 109 K N -0.573 119.813 120.400 -0.024 0.000 2.097 109 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 109 K C 1.138 177.574 176.600 -0.273 0.000 1.050 109 K CA 1.022 57.257 56.287 -0.086 0.000 0.938 109 K CB -0.065 32.453 32.500 0.030 0.000 0.718 109 K HN 0.284 nan 8.250 nan 0.000 0.442 110 G N 1.216 109.851 108.800 -0.275 0.000 2.953 110 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.203 110 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.203 110 G C -0.533 174.015 174.900 -0.587 0.000 1.094 110 G CA -0.709 44.178 45.100 -0.355 0.000 1.016 110 G HN 0.116 nan 8.290 nan 0.000 0.535 111 F N 1.134 121.084 119.950 0.000 0.000 2.688 111 F HA 0.430 4.957 4.527 -0.000 0.000 0.376 111 F C 2.044 177.840 175.800 -0.006 0.000 1.428 111 F CA -0.912 57.086 58.000 -0.003 0.000 1.156 111 F CB 0.044 39.041 39.000 -0.004 0.000 1.141 111 F HN 0.254 nan 8.300 nan 0.000 0.521 112 M N -0.358 119.296 119.600 0.091 0.000 2.706 112 M HA -0.382 4.098 4.480 -0.000 0.000 0.266 112 M C 2.348 178.687 176.300 0.066 0.000 1.060 112 M CA 2.133 57.468 55.300 0.058 0.000 1.070 112 M CB -0.547 32.067 32.600 0.023 0.000 1.241 112 M HN 0.258 nan 8.290 nan 0.000 0.488 113 K N 0.001 120.440 120.400 0.064 0.000 2.071 113 K HA -0.240 4.080 4.320 -0.000 0.000 0.217 113 K C 1.789 178.410 176.600 0.036 0.000 1.054 113 K CA 1.867 58.180 56.287 0.044 0.000 0.937 113 K CB -0.426 32.102 32.500 0.045 0.000 0.719 113 K HN 0.307 nan 8.250 nan 0.000 0.454 114 I N 0.831 121.439 120.570 0.063 0.000 2.091 114 I HA -0.266 3.903 4.170 -0.000 0.000 0.239 114 I C 2.435 178.562 176.117 0.017 0.000 1.061 114 I CA 1.597 62.912 61.300 0.026 0.000 1.317 114 I CB -1.571 36.447 38.000 0.030 0.000 1.031 114 I HN 0.002 nan 8.210 nan 0.000 0.401 115 V N 1.016 120.958 119.914 0.047 0.000 2.626 115 V HA -0.174 3.946 4.120 -0.000 0.000 0.252 115 V C 2.660 178.763 176.094 0.014 0.000 1.067 115 V CA 1.613 63.933 62.300 0.032 0.000 1.081 115 V CB -1.432 30.421 31.823 0.050 0.000 0.686 115 V HN 0.538 nan 8.190 nan 0.000 0.468 116 S N 1.391 117.098 115.700 0.013 0.000 2.357 116 S HA -0.057 4.413 4.470 -0.000 0.000 0.221 116 S C 1.953 176.543 174.600 -0.017 0.000 1.031 116 S CA 1.317 59.518 58.200 0.001 0.000 0.982 116 S CB -0.745 62.457 63.200 0.003 0.000 0.853 116 S HN 0.530 nan 8.310 nan 0.000 0.458 117 L N 1.817 123.024 121.223 -0.026 0.000 2.201 117 L HA 0.170 4.510 4.340 -0.000 0.000 0.212 117 L C 1.694 178.520 176.870 -0.073 0.000 1.105 117 L CA 0.308 55.115 54.840 -0.055 0.000 0.775 117 L CB -1.212 40.809 42.059 -0.063 0.000 0.913 117 L HN 0.373 nan 8.230 nan 0.000 0.440 118 A N 1.670 124.460 122.820 -0.049 0.000 2.561 118 A HA 0.110 4.430 4.320 -0.000 0.000 0.234 118 A C -1.501 176.056 177.584 -0.044 0.000 1.055 118 A CA -0.483 51.526 52.037 -0.047 0.000 0.756 118 A CB -0.324 18.666 19.000 -0.018 0.000 0.986 118 A HN 0.108 nan 8.150 nan 0.000 0.505 119 P HA 0.270 nan 4.420 nan 0.000 0.262 119 P C -0.562 176.738 177.300 -0.001 0.000 1.651 119 P CA 0.294 63.374 63.100 -0.033 0.000 1.119 119 P CB 0.125 31.794 31.700 -0.052 0.000 1.552 120 E N -0.738 119.469 120.200 0.012 0.000 4.242 120 E HA 0.149 4.499 4.350 -0.000 0.000 0.393 120 E C -1.879 174.754 176.600 0.054 0.000 1.061 120 E CA -0.357 56.064 56.400 0.036 0.000 0.783 120 E CB -0.188 29.541 29.700 0.049 0.000 1.241 120 E HN -0.248 nan 8.360 nan 0.000 0.546 121 V N 4.734 124.682 119.914 0.056 0.000 2.837 121 V HA 0.773 4.893 4.120 -0.000 0.000 0.310 121 V C 0.393 176.547 176.094 0.100 0.000 1.059 121 V CA -0.486 61.859 62.300 0.076 0.000 1.004 121 V CB 1.279 33.137 31.823 0.058 0.000 1.045 121 V HN 0.732 nan 8.190 nan 0.000 0.465 122 L N 0.000 121.305 121.223 0.137 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.915 54.840 0.125 0.000 0.813 122 L CB 0.000 42.157 42.059 0.163 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502