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 1o94_1_D DATA FIRST_RESID 1 DATA SEQUENCE SKILVIAEHR RNDLRPVSLE LIGAANGLKK SGEDKVVVAV IGSQADAFVP DATA SEQUENCE ALSVNGVDEL VVVKGSSIDF DPDVFEASVS ALIAAHNPSV VLLPHSVDSL DATA SEQUENCE GYASSLASKT GYGFATDVYI VEYQGDELVA TRGGYNQKVN VEVDFPGKST DATA SEQUENCE VVLTIRPSVF KPLEGAGSPV VSNVDAPSVQ SRSQNKDYV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.596 174.600 -0.007 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 1 S CB 0.000 nan 63.200 nan 0.000 0.593 2 K N 1.056 121.456 120.400 0.001 0.000 2.164 2 K HA 0.789 5.109 4.320 -0.000 0.000 0.258 2 K C -1.409 175.183 176.600 -0.013 0.000 0.951 2 K CA -0.373 55.916 56.287 0.003 0.000 0.844 2 K CB 1.938 34.456 32.500 0.030 0.000 1.099 2 K HN 0.482 nan 8.250 nan 0.000 0.435 3 I N 3.731 124.288 120.570 -0.022 0.000 2.378 3 I HA 0.208 4.378 4.170 -0.000 0.000 0.291 3 I C -1.018 175.062 176.117 -0.062 0.000 0.992 3 I CA -1.095 60.183 61.300 -0.037 0.000 1.154 3 I CB 1.389 39.373 38.000 -0.027 0.000 1.315 3 I HN 0.302 nan 8.210 nan 0.000 0.448 4 L N 8.818 129.994 121.223 -0.077 0.000 2.265 4 L HA 0.499 4.839 4.340 -0.000 0.000 0.289 4 L C -0.690 176.137 176.870 -0.072 0.000 1.033 4 L CA -0.218 54.563 54.840 -0.097 0.000 0.814 4 L CB 1.340 43.335 42.059 -0.106 0.000 1.203 4 L HN 0.276 nan 8.230 nan 0.000 0.423 5 V N 6.497 126.372 119.914 -0.065 0.000 2.435 5 V HA 0.438 4.557 4.120 -0.000 0.000 0.290 5 V C 0.035 176.119 176.094 -0.017 0.000 1.030 5 V CA -0.640 61.636 62.300 -0.040 0.000 0.881 5 V CB 1.730 33.531 31.823 -0.038 0.000 0.983 5 V HN 0.501 nan 8.190 nan 0.000 0.445 6 I N 4.634 125.217 120.570 0.021 0.000 2.291 6 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 6 I C 0.789 176.949 176.117 0.073 0.000 1.050 6 I CA -0.111 61.229 61.300 0.066 0.000 1.245 6 I CB 0.839 38.933 38.000 0.156 0.000 1.405 6 I HN 0.693 nan 8.210 nan 0.000 0.478 7 A N 6.209 129.061 122.820 0.053 0.000 2.310 7 A HA 0.422 4.742 4.320 -0.000 0.000 0.260 7 A C 0.160 177.782 177.584 0.063 0.000 1.112 7 A CA -0.186 51.875 52.037 0.040 0.000 0.804 7 A CB 0.643 19.656 19.000 0.022 0.000 1.081 7 A HN 0.778 nan 8.150 nan 0.000 0.499 8 E N -0.815 119.387 120.200 0.004 0.000 2.308 8 E HA 0.537 4.887 4.350 -0.000 0.000 0.275 8 E C -1.470 175.060 176.600 -0.117 0.000 0.890 8 E CA -0.589 55.781 56.400 -0.050 0.000 0.754 8 E CB 1.304 30.973 29.700 -0.050 0.000 1.207 8 E HN 0.954 nan 8.360 nan 0.000 0.426 9 H N 1.818 120.800 119.070 -0.147 0.000 2.985 9 H HA 0.726 5.282 4.556 -0.000 0.000 0.360 9 H C -1.191 174.099 175.328 -0.063 0.000 1.221 9 H CA -1.121 54.776 56.048 -0.251 0.000 1.121 9 H CB 1.494 30.785 29.762 -0.785 0.000 1.854 9 H HN 0.486 nan 8.280 nan 0.000 0.551 10 R N 1.145 121.733 120.500 0.147 0.000 2.561 10 R HA 0.381 4.721 4.340 -0.000 0.000 0.266 10 R C -0.801 175.564 176.300 0.109 0.000 1.091 10 R CA -0.795 55.379 56.100 0.124 0.000 0.927 10 R CB 1.065 31.363 30.300 -0.002 0.000 1.240 10 R HN 0.910 nan 8.270 nan 0.000 0.449 11 R N 3.151 123.708 120.500 0.096 0.000 3.416 11 R HA -0.289 4.050 4.340 -0.000 0.000 0.263 11 R C -0.486 175.875 176.300 0.101 0.000 1.053 11 R CA 1.041 57.152 56.100 0.017 0.000 0.705 11 R CB -1.321 28.848 30.300 -0.219 0.000 1.124 11 R HN 0.987 nan 8.270 nan 0.000 0.444 12 N N -1.574 117.262 118.700 0.225 0.000 2.980 12 N HA -0.142 4.598 4.740 -0.000 0.000 0.213 12 N C -0.930 174.780 175.510 0.333 0.000 0.892 12 N CA 1.779 54.965 53.050 0.227 0.000 1.025 12 N CB -0.507 38.030 38.487 0.084 0.000 1.030 12 N HN 0.416 nan 8.380 nan 0.000 0.585 13 D N 0.953 121.543 120.400 0.317 0.000 2.375 13 D HA 0.342 4.982 4.640 -0.000 0.000 0.247 13 D C 0.122 176.552 176.300 0.217 0.000 1.061 13 D CA -0.534 53.638 54.000 0.287 0.000 0.834 13 D CB 1.884 42.764 40.800 0.133 0.000 1.247 13 D HN -0.007 nan 8.370 nan 0.000 0.489 14 L N 2.179 123.528 121.223 0.211 0.000 2.499 14 L HA 0.090 4.430 4.340 -0.000 0.000 0.273 14 L C 0.387 177.270 176.870 0.023 0.000 1.195 14 L CA 0.369 55.210 54.840 0.002 0.000 0.882 14 L CB 0.148 42.241 42.059 0.057 0.000 1.133 14 L HN 0.173 nan 8.230 nan 0.000 0.483 15 R N 6.898 127.389 120.500 -0.014 0.000 2.265 15 R HA 0.216 4.556 4.340 -0.000 0.000 0.314 15 R C -1.494 174.809 176.300 0.005 0.000 1.053 15 R CA -1.468 54.629 56.100 -0.005 0.000 0.931 15 R CB 0.543 30.828 30.300 -0.025 0.000 1.024 15 R HN 0.530 nan 8.270 nan 0.000 0.457 16 P HA -0.193 nan 4.420 nan 0.000 0.220 16 P C 1.310 178.625 177.300 0.026 0.000 1.144 16 P CA 0.727 63.841 63.100 0.024 0.000 0.800 16 P CB 0.179 31.894 31.700 0.025 0.000 0.772 17 V N 0.179 120.105 119.914 0.021 0.000 2.546 17 V HA -0.272 3.848 4.120 -0.000 0.000 0.254 17 V C 2.122 178.230 176.094 0.024 0.000 1.076 17 V CA 2.541 64.859 62.300 0.029 0.000 1.087 17 V CB -1.204 30.633 31.823 0.024 0.000 0.674 17 V HN 0.130 nan 8.190 nan 0.000 0.470 18 S N 0.418 116.126 115.700 0.014 0.000 2.374 18 S HA -0.201 4.269 4.470 -0.000 0.000 0.227 18 S C 1.776 176.386 174.600 0.017 0.000 1.037 18 S CA 2.062 60.269 58.200 0.011 0.000 1.024 18 S CB -0.445 62.758 63.200 0.004 0.000 0.861 18 S HN 0.626 nan 8.310 nan 0.000 0.456 19 L N 1.262 122.500 121.223 0.026 0.000 2.093 19 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 19 L C 2.585 179.478 176.870 0.038 0.000 1.085 19 L CA 1.266 56.125 54.840 0.031 0.000 0.755 19 L CB -0.769 41.311 42.059 0.036 0.000 0.904 19 L HN 0.388 nan 8.230 nan 0.000 0.435 20 E N 0.212 120.442 120.200 0.051 0.000 2.085 20 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 20 E C 2.319 178.946 176.600 0.045 0.000 0.994 20 E CA 0.919 57.369 56.400 0.084 0.000 0.801 20 E CB -0.062 29.707 29.700 0.114 0.000 0.743 20 E HN 0.367 nan 8.360 nan 0.000 0.453 21 L N 0.610 121.833 121.223 -0.000 0.000 2.046 21 L HA -0.164 4.175 4.340 -0.000 0.000 0.208 21 L C 2.486 179.316 176.870 -0.066 0.000 1.077 21 L CA 1.366 56.167 54.840 -0.066 0.000 0.747 21 L CB -0.770 41.261 42.059 -0.047 0.000 0.896 21 L HN 0.208 nan 8.230 nan 0.000 0.432 22 I N 0.046 120.602 120.570 -0.024 0.000 2.151 22 I HA -0.246 3.924 4.170 -0.000 0.000 0.243 22 I C 2.713 178.826 176.117 -0.006 0.000 1.080 22 I CA 1.502 62.793 61.300 -0.015 0.000 1.339 22 I CB -0.968 37.034 38.000 0.004 0.000 1.039 22 I HN 0.267 nan 8.210 nan 0.000 0.409 23 G N 0.614 109.425 108.800 0.019 0.000 2.599 23 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.219 23 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.219 23 G C 1.833 176.753 174.900 0.033 0.000 1.193 23 G CA 1.239 46.371 45.100 0.052 0.000 0.778 23 G HN 0.533 nan 8.290 nan 0.000 0.589 24 A N 0.951 123.734 122.820 -0.062 0.000 1.902 24 A HA 0.271 4.591 4.320 -0.000 0.000 0.217 24 A C 2.858 180.343 177.584 -0.165 0.000 1.181 24 A CA 2.437 54.318 52.037 -0.260 0.000 0.623 24 A CB -0.851 17.659 19.000 -0.818 0.000 0.818 24 A HN 0.965 nan 8.150 nan 0.000 0.443 25 A N 0.258 123.003 122.820 -0.125 0.000 1.877 25 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 25 A C 1.914 179.485 177.584 -0.021 0.000 1.186 25 A CA 2.031 54.025 52.037 -0.072 0.000 0.620 25 A CB -0.826 18.137 19.000 -0.061 0.000 0.822 25 A HN 0.635 nan 8.150 nan 0.000 0.443 26 N N -0.241 118.455 118.700 -0.006 0.000 2.120 26 N HA -0.048 4.692 4.740 -0.000 0.000 0.188 26 N C 1.696 177.226 175.510 0.034 0.000 1.024 26 N CA 1.271 54.330 53.050 0.015 0.000 0.852 26 N CB -0.378 38.121 38.487 0.019 0.000 1.003 26 N HN 0.464 nan 8.380 nan 0.000 0.424 27 G N -0.343 108.486 108.800 0.049 0.000 2.586 27 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.215 27 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.215 27 G C 1.125 176.076 174.900 0.085 0.000 1.128 27 G CA 0.353 45.499 45.100 0.078 0.000 0.774 27 G HN 0.181 nan 8.290 nan 0.000 0.543 28 L N -0.367 120.898 121.223 0.070 0.000 2.672 28 L HA 0.448 4.788 4.340 -0.000 0.000 0.236 28 L C 1.774 178.740 176.870 0.160 0.000 1.092 28 L CA 0.542 55.454 54.840 0.119 0.000 0.887 28 L CB -0.488 41.605 42.059 0.058 0.000 1.168 28 L HN 0.116 nan 8.230 nan 0.000 0.502 29 K N 0.785 121.231 120.400 0.077 0.000 2.527 29 K HA 0.410 4.730 4.320 -0.000 0.000 0.278 29 K C 0.539 177.132 176.600 -0.011 0.000 0.981 29 K CA 0.633 56.938 56.287 0.030 0.000 1.009 29 K CB -0.911 31.595 32.500 0.010 0.000 0.895 29 K HN 0.376 nan 8.250 nan 0.000 0.493 30 K N 0.546 120.887 120.400 -0.098 0.000 3.095 30 K HA 0.597 4.917 4.320 -0.000 0.000 0.220 30 K C 0.422 176.962 176.600 -0.099 0.000 1.216 30 K CA 0.623 56.812 56.287 -0.162 0.000 1.167 30 K CB -1.042 31.233 32.500 -0.375 0.000 1.199 30 K HN 2.367 nan 8.250 nan 0.000 0.458 31 S N -1.698 113.969 115.700 -0.053 0.000 2.998 31 S HA 0.381 4.851 4.470 -0.000 0.000 0.237 31 S C 1.071 175.657 174.600 -0.023 0.000 0.615 31 S CA -0.114 58.064 58.200 -0.038 0.000 0.917 31 S CB -0.865 nan 63.200 nan 0.000 1.140 31 S HN 1.083 nan 8.310 nan 0.000 0.604 32 G N 0.497 109.288 108.800 -0.014 0.000 2.462 32 G HA2 0.226 4.186 3.960 -0.000 0.000 0.220 32 G HA3 0.226 4.186 3.960 -0.000 0.000 0.220 32 G C 1.278 176.174 174.900 -0.008 0.000 1.121 32 G CA 2.278 47.374 45.100 -0.006 0.000 0.758 32 G HN 1.856 nan 8.290 nan 0.000 0.559 33 E N 0.770 120.962 120.200 -0.013 0.000 2.347 33 E HA 0.043 4.393 4.350 -0.000 0.000 0.196 33 E C 0.878 177.470 176.600 -0.013 0.000 1.008 33 E CA 0.764 57.157 56.400 -0.012 0.000 0.852 33 E CB -0.360 nan 29.700 nan 0.000 0.783 33 E HN 0.421 nan 8.360 nan 0.000 0.505 34 D N 0.389 120.778 120.400 -0.018 0.000 2.372 34 D HA 0.477 5.117 4.640 -0.000 0.000 0.243 34 D C 0.068 176.364 176.300 -0.006 0.000 1.121 34 D CA 0.681 54.672 54.000 -0.017 0.000 0.898 34 D CB 1.361 42.145 40.800 -0.026 0.000 1.202 34 D HN 0.420 nan 8.370 nan 0.000 0.428 35 K N 0.506 120.905 120.400 -0.002 0.000 2.324 35 K HA 0.552 4.871 4.320 -0.000 0.000 0.253 35 K C -0.679 175.919 176.600 -0.004 0.000 0.932 35 K CA -0.839 55.449 56.287 0.002 0.000 0.799 35 K CB 1.382 33.889 32.500 0.012 0.000 1.154 35 K HN 0.299 nan 8.250 nan 0.000 0.425 36 V N 2.585 122.494 119.914 -0.008 0.000 2.364 36 V HA 0.400 4.520 4.120 -0.000 0.000 0.272 36 V C 0.053 176.128 176.094 -0.031 0.000 1.036 36 V CA -0.837 61.450 62.300 -0.022 0.000 0.880 36 V CB 1.153 32.966 31.823 -0.018 0.000 0.991 36 V HN 0.674 nan 8.190 nan 0.000 0.460 37 V N 7.494 127.370 119.914 -0.064 0.000 2.394 37 V HA 0.611 4.731 4.120 -0.000 0.000 0.282 37 V C -0.294 175.736 176.094 -0.107 0.000 1.031 37 V CA -0.054 62.182 62.300 -0.106 0.000 0.881 37 V CB 1.856 33.541 31.823 -0.230 0.000 0.982 37 V HN 0.594 nan 8.190 nan 0.000 0.451 38 V N 6.686 126.556 119.914 -0.072 0.000 2.483 38 V HA 0.871 4.991 4.120 -0.000 0.000 0.295 38 V C 0.426 176.489 176.094 -0.052 0.000 1.035 38 V CA 0.026 62.296 62.300 -0.050 0.000 0.896 38 V CB 1.470 33.284 31.823 -0.016 0.000 0.986 38 V HN 1.177 nan 8.190 nan 0.000 0.447 39 A N 3.866 126.659 122.820 -0.045 0.000 2.365 39 A HA 0.878 5.197 4.320 -0.000 0.000 0.318 39 A C -1.059 176.522 177.584 -0.005 0.000 1.091 39 A CA -0.671 51.344 52.037 -0.037 0.000 0.763 39 A CB 2.010 20.968 19.000 -0.069 0.000 1.248 39 A HN 0.937 nan 8.150 nan 0.000 0.442 40 V N 3.562 123.485 119.914 0.014 0.000 2.531 40 V HA 0.689 4.809 4.120 -0.000 0.000 0.301 40 V C -1.239 174.884 176.094 0.048 0.000 1.034 40 V CA -0.555 61.784 62.300 0.064 0.000 0.865 40 V CB 1.286 33.173 31.823 0.107 0.000 0.995 40 V HN 0.727 nan 8.190 nan 0.000 0.424 41 I N 6.361 126.957 120.570 0.042 0.000 2.436 41 I HA 0.918 5.088 4.170 -0.000 0.000 0.289 41 I C 0.327 176.566 176.117 0.203 0.000 1.010 41 I CA -0.166 61.063 61.300 -0.117 0.000 1.098 41 I CB 1.939 39.463 38.000 -0.793 0.000 1.266 41 I HN 0.906 nan 8.210 nan 0.000 0.434 42 G N 2.482 111.386 108.800 0.173 0.000 2.376 42 G HA2 0.123 4.083 3.960 -0.000 0.000 0.302 42 G HA3 0.123 4.083 3.960 -0.000 0.000 0.302 42 G C 0.238 175.227 174.900 0.149 0.000 1.586 42 G CA -0.053 45.209 45.100 0.270 0.000 0.907 42 G HN 0.630 nan 8.290 nan 0.000 0.655 43 S N -0.500 115.277 115.700 0.127 0.000 2.419 43 S HA -0.150 4.320 4.470 -0.000 0.000 0.235 43 S C 1.285 175.918 174.600 0.055 0.000 1.019 43 S CA 2.051 60.295 58.200 0.073 0.000 0.982 43 S CB -0.090 63.148 63.200 0.064 0.000 0.789 43 S HN 0.639 nan 8.310 nan 0.000 0.490 44 Q N -0.081 119.760 119.800 0.069 0.000 2.182 44 Q HA 0.557 4.897 4.340 -0.000 0.000 0.270 44 Q C 1.254 177.249 176.000 -0.010 0.000 0.861 44 Q CA 0.214 56.023 55.803 0.010 0.000 1.098 44 Q CB 0.689 29.420 28.738 -0.012 0.000 1.188 44 Q HN 0.628 nan 8.270 nan 0.000 0.464 45 A N 1.207 124.075 122.820 0.080 0.000 2.168 45 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 45 A C 1.497 179.159 177.584 0.129 0.000 1.152 45 A CA 1.241 53.399 52.037 0.203 0.000 0.716 45 A CB -0.141 18.980 19.000 0.202 0.000 0.794 45 A HN 0.469 nan 8.150 nan 0.000 0.465 46 D N 0.633 121.040 120.400 0.012 0.000 2.218 46 D HA -0.071 4.569 4.640 -0.000 0.000 0.204 46 D C 1.603 177.844 176.300 -0.098 0.000 0.976 46 D CA 1.243 55.231 54.000 -0.020 0.000 0.853 46 D CB -0.673 40.111 40.800 -0.025 0.000 0.939 46 D HN 0.339 nan 8.370 nan 0.000 0.481 47 A N -0.173 122.496 122.820 -0.251 0.000 2.076 47 A HA -0.068 4.252 4.320 -0.000 0.000 0.220 47 A C 1.689 178.986 177.584 -0.478 0.000 1.160 47 A CA 0.772 52.555 52.037 -0.424 0.000 0.653 47 A CB -1.079 17.544 19.000 -0.628 0.000 0.801 47 A HN 0.318 nan 8.150 nan 0.000 0.455 48 F N -1.396 118.520 119.950 -0.056 0.000 2.765 48 F HA 0.072 4.598 4.527 -0.000 0.000 0.302 48 F C 1.942 177.734 175.800 -0.013 0.000 1.111 48 F CA 0.022 58.001 58.000 -0.036 0.000 1.359 48 F CB -0.007 38.965 39.000 -0.046 0.000 1.097 48 F HN -0.012 nan 8.300 nan 0.000 0.577 49 V N 1.396 121.366 119.914 0.094 0.000 2.287 49 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 49 V C -0.172 175.954 176.094 0.054 0.000 1.053 49 V CA 2.099 64.439 62.300 0.067 0.000 1.027 49 V CB -1.549 30.293 31.823 0.031 0.000 0.646 49 V HN 0.196 nan 8.190 nan 0.000 0.447 50 P HA -0.210 nan 4.420 nan 0.000 0.215 50 P C 1.634 178.966 177.300 0.053 0.000 1.163 50 P CA 2.277 65.395 63.100 0.029 0.000 0.894 50 P CB -0.214 31.490 31.700 0.006 0.000 0.791 51 A N -1.402 121.469 122.820 0.085 0.000 2.067 51 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 51 A C 1.981 179.620 177.584 0.091 0.000 1.158 51 A CA 1.230 53.328 52.037 0.102 0.000 0.661 51 A CB -1.303 17.793 19.000 0.161 0.000 0.801 51 A HN 0.168 nan 8.150 nan 0.000 0.452 52 L N -0.541 120.738 121.223 0.093 0.000 2.693 52 L HA 0.122 4.462 4.340 -0.000 0.000 0.235 52 L C 0.277 177.176 176.870 0.049 0.000 1.127 52 L CA -0.068 54.815 54.840 0.071 0.000 0.914 52 L CB 0.432 42.540 42.059 0.081 0.000 1.193 52 L HN 0.100 nan 8.230 nan 0.000 0.502 53 S N 1.667 117.394 115.700 0.045 0.000 3.869 53 S HA 0.334 4.804 4.470 -0.000 0.000 0.241 53 S C -0.004 174.613 174.600 0.028 0.000 1.363 53 S CA -0.342 57.878 58.200 0.032 0.000 0.894 53 S CB -0.086 63.131 63.200 0.028 0.000 1.519 53 S HN 0.172 nan 8.310 nan 0.000 0.470 54 V N 0.026 119.957 119.914 0.027 0.000 3.130 54 V HA 0.626 4.746 4.120 -0.000 0.000 0.310 54 V C -0.247 175.859 176.094 0.021 0.000 1.158 54 V CA -1.575 60.740 62.300 0.025 0.000 1.029 54 V CB 1.515 33.355 31.823 0.030 0.000 1.057 54 V HN 0.356 nan 8.190 nan 0.000 0.436 55 N N 1.299 120.012 118.700 0.020 0.000 2.357 55 N HA 0.374 5.114 4.740 -0.000 0.000 0.257 55 N C 1.177 176.698 175.510 0.018 0.000 1.250 55 N CA 2.172 55.233 53.050 0.018 0.000 0.862 55 N CB 0.746 39.244 38.487 0.019 0.000 1.066 55 N HN 1.783 nan 8.380 nan 0.000 0.468 56 G N 1.300 110.109 108.800 0.015 0.000 2.254 56 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.225 56 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.225 56 G C -0.314 174.591 174.900 0.008 0.000 1.003 56 G CA 0.179 45.286 45.100 0.012 0.000 0.622 56 G HN 0.644 nan 8.290 nan 0.000 0.507 57 V N 2.248 122.168 119.914 0.010 0.000 2.385 57 V HA 0.451 4.571 4.120 -0.000 0.000 0.269 57 V C 0.602 176.701 176.094 0.008 0.000 1.043 57 V CA 0.212 62.516 62.300 0.007 0.000 0.906 57 V CB 1.509 33.339 31.823 0.011 0.000 0.995 57 V HN 0.236 nan 8.190 nan 0.000 0.467 58 D N 2.576 122.979 120.400 0.006 0.000 2.380 58 D HA 0.131 4.771 4.640 -0.000 0.000 0.212 58 D C 0.468 176.777 176.300 0.015 0.000 1.021 58 D CA 0.581 54.587 54.000 0.010 0.000 0.884 58 D CB 0.815 41.620 40.800 0.010 0.000 1.001 58 D HN 0.682 nan 8.370 nan 0.000 0.506 59 E N 0.327 120.534 120.200 0.011 0.000 2.290 59 E HA 0.397 4.747 4.350 -0.000 0.000 0.274 59 E C -1.061 175.542 176.600 0.004 0.000 0.889 59 E CA -0.439 55.973 56.400 0.019 0.000 0.760 59 E CB 2.880 32.606 29.700 0.043 0.000 1.206 59 E HN -0.100 nan 8.360 nan 0.000 0.419 60 L N 3.766 124.998 121.223 0.015 0.000 2.318 60 L HA 0.429 4.769 4.340 -0.000 0.000 0.277 60 L C -1.177 175.706 176.870 0.021 0.000 1.008 60 L CA -0.863 53.986 54.840 0.014 0.000 0.846 60 L CB 1.295 43.370 42.059 0.027 0.000 1.220 60 L HN 0.356 nan 8.230 nan 0.000 0.423 61 V N 5.562 125.480 119.914 0.007 0.000 2.370 61 V HA 0.283 4.403 4.120 -0.000 0.000 0.279 61 V C 0.241 176.345 176.094 0.017 0.000 1.029 61 V CA -0.593 61.721 62.300 0.023 0.000 0.870 61 V CB 1.710 33.552 31.823 0.032 0.000 0.984 61 V HN 0.400 nan 8.190 nan 0.000 0.451 62 V N 6.135 126.065 119.914 0.027 0.000 2.432 62 V HA 0.372 4.492 4.120 -0.000 0.000 0.275 62 V C -0.014 176.088 176.094 0.013 0.000 1.043 62 V CA -0.355 61.964 62.300 0.030 0.000 0.925 62 V CB 1.703 33.551 31.823 0.041 0.000 0.985 62 V HN 0.639 nan 8.190 nan 0.000 0.466 63 V N 4.563 124.472 119.914 -0.007 0.000 2.378 63 V HA 0.658 4.778 4.120 -0.000 0.000 0.288 63 V C 0.323 176.402 176.094 -0.026 0.000 1.016 63 V CA -0.820 61.461 62.300 -0.032 0.000 0.840 63 V CB 1.245 33.017 31.823 -0.085 0.000 0.994 63 V HN 0.939 nan 8.190 nan 0.000 0.431 64 K N 2.238 122.632 120.400 -0.010 0.000 2.138 64 K HA 0.909 5.229 4.320 -0.000 0.000 0.263 64 K C 0.373 176.968 176.600 -0.008 0.000 0.965 64 K CA 0.089 56.379 56.287 0.005 0.000 0.868 64 K CB 1.790 34.297 32.500 0.012 0.000 1.083 64 K HN 1.053 nan 8.250 nan 0.000 0.443 65 G N -1.050 107.752 108.800 0.003 0.000 3.291 65 G HA2 0.528 4.488 3.960 -0.000 0.000 0.173 65 G HA3 0.528 4.488 3.960 -0.000 0.000 0.173 65 G C 1.210 176.113 174.900 0.006 0.000 1.099 65 G CA 0.829 45.924 45.100 -0.008 0.000 0.794 65 G HN 1.053 nan 8.290 nan 0.000 0.651 66 S N -1.038 114.664 115.700 0.003 0.000 2.475 66 S HA 0.418 4.888 4.470 -0.000 0.000 0.224 66 S C 1.346 175.956 174.600 0.016 0.000 1.042 66 S CA 1.248 59.449 58.200 0.002 0.000 0.935 66 S CB -0.232 62.960 63.200 -0.014 0.000 0.801 66 S HN 1.226 nan 8.310 nan 0.000 0.509 67 S N 0.274 115.991 115.700 0.028 0.000 2.578 67 S HA 0.674 5.143 4.470 -0.000 0.000 0.283 67 S C 0.841 175.506 174.600 0.108 0.000 1.195 67 S CA -0.684 57.545 58.200 0.048 0.000 1.050 67 S CB 1.006 64.219 63.200 0.022 0.000 1.012 67 S HN 0.296 nan 8.310 nan 0.000 0.511 68 I N 0.738 121.383 120.570 0.124 0.000 2.110 68 I HA -0.076 4.094 4.170 -0.000 0.000 0.236 68 I C 0.710 177.013 176.117 0.309 0.000 1.068 68 I CA 1.192 62.607 61.300 0.192 0.000 1.333 68 I CB -0.178 37.924 38.000 0.170 0.000 1.054 68 I HN 0.608 nan 8.210 nan 0.000 0.402 69 D N -0.154 120.404 120.400 0.263 0.000 2.539 69 D HA 0.168 4.808 4.640 -0.000 0.000 0.276 69 D C -0.474 175.922 176.300 0.160 0.000 1.206 69 D CA -0.543 53.617 54.000 0.266 0.000 1.081 69 D CB 0.266 41.237 40.800 0.284 0.000 1.142 69 D HN -0.122 nan 8.370 nan 0.000 0.595 70 F N 1.373 121.250 119.950 -0.121 0.000 2.607 70 F HA 0.101 4.628 4.527 -0.000 0.000 0.374 70 F C 0.231 175.888 175.800 -0.238 0.000 1.104 70 F CA 0.495 58.235 58.000 -0.434 0.000 1.296 70 F CB 0.337 38.939 39.000 -0.663 0.000 1.085 70 F HN -0.022 nan 8.300 nan 0.000 0.584 71 D N 7.574 127.161 120.400 -1.355 0.000 2.990 71 D HA 0.258 4.898 4.640 -0.000 0.000 0.227 71 D C -2.501 173.008 176.300 -1.317 0.000 1.249 71 D CA -1.847 51.515 54.000 -1.062 0.000 0.891 71 D CB 2.659 43.226 40.800 -0.389 0.000 1.647 71 D HN 0.172 nan 8.370 nan 0.000 0.530 72 P HA -0.032 nan 4.420 nan 0.000 0.216 72 P C 0.697 177.879 177.300 -0.196 0.000 1.153 72 P CA 0.855 63.707 63.100 -0.414 0.000 0.848 72 P CB 0.566 32.250 31.700 -0.026 0.000 0.787 73 D N -0.777 119.526 120.400 -0.161 0.000 2.117 73 D HA -0.092 4.548 4.640 -0.000 0.000 0.198 73 D C 2.097 178.349 176.300 -0.080 0.000 0.982 73 D CA 0.870 54.822 54.000 -0.081 0.000 0.828 73 D CB -0.872 39.888 40.800 -0.067 0.000 0.967 73 D HN -0.083 nan 8.370 nan 0.000 0.464 74 V N 0.663 120.515 119.914 -0.105 0.000 2.287 74 V HA -0.247 3.872 4.120 -0.000 0.000 0.248 74 V C 2.207 178.252 176.094 -0.082 0.000 1.053 74 V CA 1.368 63.626 62.300 -0.071 0.000 1.027 74 V CB -0.545 31.255 31.823 -0.038 0.000 0.646 74 V HN 0.063 nan 8.190 nan 0.000 0.447 75 F N 0.455 120.179 119.950 -0.378 0.000 2.102 75 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 75 F C 2.539 178.104 175.800 -0.391 0.000 1.105 75 F CA 1.963 59.683 58.000 -0.467 0.000 1.239 75 F CB -0.583 37.955 39.000 -0.771 0.000 0.991 75 F HN 0.203 nan 8.300 nan 0.000 0.474 76 E N 0.184 120.319 120.200 -0.107 0.000 2.049 76 E HA -0.276 4.074 4.350 -0.000 0.000 0.198 76 E C 2.341 178.975 176.600 0.056 0.000 1.007 76 E CA 1.324 57.786 56.400 0.102 0.000 0.809 76 E CB -0.265 29.524 29.700 0.149 0.000 0.749 76 E HN 0.312 nan 8.360 nan 0.000 0.450 77 A N 0.456 123.277 122.820 0.001 0.000 1.883 77 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 77 A C 2.408 179.980 177.584 -0.020 0.000 1.186 77 A CA 2.040 54.074 52.037 -0.006 0.000 0.624 77 A CB -0.700 18.286 19.000 -0.023 0.000 0.822 77 A HN 0.314 nan 8.150 nan 0.000 0.444 78 S N -0.627 115.029 115.700 -0.074 0.000 2.356 78 S HA -0.120 4.350 4.470 -0.000 0.000 0.223 78 S C 1.898 176.467 174.600 -0.051 0.000 1.032 78 S CA 1.494 59.632 58.200 -0.103 0.000 1.005 78 S CB -0.430 62.626 63.200 -0.241 0.000 0.867 78 S HN 0.348 nan 8.310 nan 0.000 0.449 79 V N 1.546 121.451 119.914 -0.015 0.000 2.379 79 V HA -0.100 4.020 4.120 -0.000 0.000 0.245 79 V C 2.363 178.517 176.094 0.101 0.000 1.044 79 V CA 1.646 63.989 62.300 0.071 0.000 1.036 79 V CB -0.883 31.070 31.823 0.218 0.000 0.664 79 V HN 0.408 nan 8.190 nan 0.000 0.453 80 S N 0.599 116.367 115.700 0.113 0.000 2.383 80 S HA -0.201 4.269 4.470 -0.000 0.000 0.229 80 S C 2.192 176.846 174.600 0.091 0.000 1.030 80 S CA 1.508 59.781 58.200 0.122 0.000 1.002 80 S CB -0.463 62.798 63.200 0.102 0.000 0.829 80 S HN 0.658 nan 8.310 nan 0.000 0.467 81 A N 1.196 124.051 122.820 0.059 0.000 1.929 81 A HA 0.085 4.405 4.320 -0.000 0.000 0.216 81 A C 2.107 179.736 177.584 0.075 0.000 1.176 81 A CA 0.913 52.979 52.037 0.050 0.000 0.628 81 A CB -0.617 18.397 19.000 0.023 0.000 0.816 81 A HN 0.434 nan 8.150 nan 0.000 0.444 82 L N -0.509 120.763 121.223 0.083 0.000 2.046 82 L HA -0.184 4.155 4.340 -0.000 0.000 0.208 82 L C 2.448 179.417 176.870 0.164 0.000 1.077 82 L CA 1.300 56.226 54.840 0.144 0.000 0.747 82 L CB -0.453 41.631 42.059 0.041 0.000 0.896 82 L HN 0.380 nan 8.230 nan 0.000 0.432 83 I N -0.383 120.243 120.570 0.093 0.000 2.252 83 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 83 I C 2.714 178.874 176.117 0.072 0.000 1.102 83 I CA 1.173 62.508 61.300 0.057 0.000 1.385 83 I CB -0.446 37.571 38.000 0.028 0.000 1.064 83 I HN 0.188 nan 8.210 nan 0.000 0.414 84 A N 0.436 123.306 122.820 0.084 0.000 2.015 84 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 84 A C 2.393 179.997 177.584 0.034 0.000 1.163 84 A CA 1.727 53.804 52.037 0.066 0.000 0.646 84 A CB -0.537 18.502 19.000 0.065 0.000 0.806 84 A HN 0.444 nan 8.150 nan 0.000 0.448 85 A N -2.339 120.502 122.820 0.035 0.000 2.044 85 A HA 0.088 4.408 4.320 -0.000 0.000 0.213 85 A C 1.725 179.209 177.584 -0.168 0.000 1.169 85 A CA 0.795 52.795 52.037 -0.061 0.000 0.724 85 A CB -0.323 18.634 19.000 -0.071 0.000 0.840 85 A HN 0.623 nan 8.150 nan 0.000 0.463 86 H N -1.258 117.805 119.070 -0.011 0.000 2.755 86 H HA 0.143 4.699 4.556 -0.000 0.000 0.273 86 H C 1.067 176.380 175.328 -0.025 0.000 1.055 86 H CA 0.342 56.380 56.048 -0.017 0.000 1.191 86 H CB -0.325 29.425 29.762 -0.019 0.000 1.536 86 H HN 0.663 nan 8.280 nan 0.000 0.529 87 N N 2.797 121.537 118.700 0.067 0.000 2.759 87 N HA -0.132 4.608 4.740 -0.000 0.000 0.277 87 N C -2.449 173.059 175.510 -0.003 0.000 0.982 87 N CA 0.405 53.464 53.050 0.015 0.000 0.833 87 N CB -1.672 36.819 38.487 0.006 0.000 0.927 87 N HN 0.264 nan 8.380 nan 0.000 0.573 88 P HA 0.451 nan 4.420 nan 0.000 0.275 88 P C 1.197 178.448 177.300 -0.082 0.000 1.228 88 P CA 0.553 63.627 63.100 -0.043 0.000 0.786 88 P CB 1.100 32.766 31.700 -0.058 0.000 0.927 89 S N 1.685 117.355 115.700 -0.050 0.000 2.406 89 S HA 0.111 4.581 4.470 -0.000 0.000 0.228 89 S C 0.832 175.385 174.600 -0.078 0.000 1.020 89 S CA 1.126 59.303 58.200 -0.039 0.000 0.965 89 S CB -0.117 63.097 63.200 0.024 0.000 0.798 89 S HN 0.344 nan 8.310 nan 0.000 0.488 90 V N 1.172 121.036 119.914 -0.084 0.000 2.668 90 V HA 0.597 4.716 4.120 -0.000 0.000 0.304 90 V C -0.826 175.198 176.094 -0.116 0.000 1.071 90 V CA -0.918 61.309 62.300 -0.121 0.000 0.894 90 V CB 1.517 33.289 31.823 -0.086 0.000 1.008 90 V HN 0.265 nan 8.190 nan 0.000 0.425 91 V N 6.714 126.551 119.914 -0.130 0.000 2.495 91 V HA 0.696 4.816 4.120 -0.000 0.000 0.298 91 V C -0.968 175.081 176.094 -0.076 0.000 1.031 91 V CA -0.368 61.879 62.300 -0.088 0.000 0.871 91 V CB 1.666 33.449 31.823 -0.068 0.000 0.988 91 V HN 0.743 nan 8.190 nan 0.000 0.432 92 L N 7.348 128.531 121.223 -0.066 0.000 2.305 92 L HA 0.586 4.926 4.340 -0.000 0.000 0.284 92 L C -0.538 176.317 176.870 -0.024 0.000 1.013 92 L CA -0.457 54.340 54.840 -0.071 0.000 0.819 92 L CB 1.545 43.537 42.059 -0.112 0.000 1.227 92 L HN 0.500 nan 8.230 nan 0.000 0.417 93 L N 4.082 125.301 121.223 -0.006 0.000 2.333 93 L HA 0.647 4.987 4.340 -0.000 0.000 0.269 93 L C -2.344 174.534 176.870 0.015 0.000 1.010 93 L CA -2.211 52.646 54.840 0.028 0.000 0.818 93 L CB 2.050 44.126 42.059 0.029 0.000 1.306 93 L HN 0.294 nan 8.230 nan 0.000 0.430 94 P HA 0.040 nan 4.420 nan 0.000 0.275 94 P C -0.956 176.368 177.300 0.039 0.000 1.228 94 P CA -0.131 62.984 63.100 0.025 0.000 0.786 94 P CB 0.381 32.083 31.700 0.003 0.000 0.927 95 H N 1.372 120.425 119.070 -0.027 0.000 3.109 95 H HA 0.375 4.931 4.556 -0.000 0.000 0.266 95 H C -0.143 175.158 175.328 -0.044 0.000 1.334 95 H CA 0.293 56.320 56.048 -0.036 0.000 1.456 95 H CB -0.574 29.180 29.762 -0.014 0.000 1.587 95 H HN 0.301 nan 8.280 nan 0.000 0.500 96 S N 1.562 117.112 115.700 -0.250 0.000 2.627 96 S HA 0.253 4.723 4.470 -0.000 0.000 0.283 96 S C 0.924 175.345 174.600 -0.299 0.000 1.127 96 S CA -0.594 57.474 58.200 -0.219 0.000 0.863 96 S CB 1.275 64.378 63.200 -0.162 0.000 1.121 96 S HN 0.182 nan 8.310 nan 0.000 0.479 97 V N 1.279 121.047 119.914 -0.244 0.000 2.380 97 V HA -0.191 3.929 4.120 -0.000 0.000 0.251 97 V C 2.061 177.937 176.094 -0.363 0.000 1.063 97 V CA 2.454 64.610 62.300 -0.239 0.000 1.055 97 V CB -0.980 30.752 31.823 -0.151 0.000 0.657 97 V HN 0.872 nan 8.190 nan 0.000 0.455 98 D N -0.076 120.008 120.400 -0.526 0.000 2.097 98 D HA -0.111 4.528 4.640 -0.000 0.000 0.197 98 D C 2.467 178.205 176.300 -0.937 0.000 0.984 98 D CA 1.685 54.993 54.000 -1.152 0.000 0.826 98 D CB -0.333 39.764 40.800 -1.172 0.000 0.973 98 D HN 0.360 nan 8.370 nan 0.000 0.460 99 S N 0.230 115.659 115.700 -0.451 0.000 2.399 99 S HA -0.056 4.414 4.470 -0.000 0.000 0.231 99 S C 2.086 176.532 174.600 -0.256 0.000 1.022 99 S CA 0.351 58.389 58.200 -0.270 0.000 0.983 99 S CB -0.158 62.920 63.200 -0.203 0.000 0.803 99 S HN 0.274 nan 8.310 nan 0.000 0.480 100 L N 0.827 121.901 121.223 -0.247 0.000 2.191 100 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 100 L C 2.615 179.466 176.870 -0.030 0.000 1.103 100 L CA 1.163 55.918 54.840 -0.143 0.000 0.769 100 L CB -1.137 40.831 42.059 -0.151 0.000 0.908 100 L HN 0.418 nan 8.230 nan 0.000 0.438 101 G N -0.605 108.199 108.800 0.007 0.000 2.471 101 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 101 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 101 G C 1.164 176.305 174.900 0.402 0.000 1.125 101 G CA 1.195 46.442 45.100 0.246 0.000 0.775 101 G HN 0.676 nan 8.290 nan 0.000 0.548 102 Y N -4.212 116.178 120.300 0.150 0.000 2.532 102 Y HA 0.605 5.155 4.550 -0.000 0.000 0.282 102 Y C 2.171 178.121 175.900 0.084 0.000 1.013 102 Y CA 0.296 58.484 58.100 0.148 0.000 1.159 102 Y CB -0.216 38.395 38.460 0.251 0.000 1.393 102 Y HN 0.066 nan 8.280 nan 0.000 0.580 103 A N 1.880 124.358 122.820 -0.571 0.000 1.892 103 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 103 A C 2.299 179.652 177.584 -0.384 0.000 1.188 103 A CA 3.029 54.772 52.037 -0.490 0.000 0.631 103 A CB -1.260 17.648 19.000 -0.153 0.000 0.822 103 A HN 0.727 nan 8.150 nan 0.000 0.447 104 S N -0.344 115.193 115.700 -0.271 0.000 2.481 104 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 104 S C 1.965 176.361 174.600 -0.340 0.000 0.996 104 S CA 1.346 59.253 58.200 -0.489 0.000 0.942 104 S CB -0.558 62.599 63.200 -0.070 0.000 0.768 104 S HN 0.856 nan 8.310 nan 0.000 0.520 105 S N 1.775 117.377 115.700 -0.163 0.000 2.371 105 S HA 0.003 4.472 4.470 -0.000 0.000 0.224 105 S C 1.789 176.331 174.600 -0.097 0.000 1.029 105 S CA 0.659 58.813 58.200 -0.077 0.000 0.978 105 S CB -0.678 62.543 63.200 0.036 0.000 0.833 105 S HN 0.337 nan 8.310 nan 0.000 0.466 106 L N 1.882 123.055 121.223 -0.082 0.000 2.081 106 L HA 0.011 4.350 4.340 -0.000 0.000 0.212 106 L C 2.788 179.560 176.870 -0.163 0.000 1.080 106 L CA 1.972 56.784 54.840 -0.046 0.000 0.754 106 L CB -1.131 40.940 42.059 0.019 0.000 0.893 106 L HN 0.508 nan 8.230 nan 0.000 0.433 107 A N -2.708 119.901 122.820 -0.351 0.000 1.975 107 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 107 A C 2.363 179.786 177.584 -0.269 0.000 1.170 107 A CA 1.268 53.091 52.037 -0.357 0.000 0.656 107 A CB -0.456 nan 19.000 nan 0.000 0.821 107 A HN 0.412 nan 8.150 nan 0.000 0.449 108 S N 0.294 115.855 115.700 -0.233 0.000 2.383 108 S HA -0.110 4.359 4.470 -0.000 0.000 0.227 108 S C 1.773 176.290 174.600 -0.139 0.000 1.026 108 S CA 1.388 59.499 58.200 -0.148 0.000 0.981 108 S CB -0.171 62.964 63.200 -0.109 0.000 0.818 108 S HN 0.625 nan 8.310 nan 0.000 0.472 109 K N 0.724 121.026 120.400 -0.163 0.000 2.365 109 K HA -0.003 4.316 4.320 -0.000 0.000 0.199 109 K C 1.871 178.346 176.600 -0.209 0.000 1.045 109 K CA 1.524 57.719 56.287 -0.152 0.000 0.962 109 K CB -0.084 32.339 32.500 -0.129 0.000 0.759 109 K HN 0.572 nan 8.250 nan 0.000 0.469 110 T N -4.637 109.722 114.554 -0.325 0.000 3.057 110 T HA 0.205 4.555 4.350 -0.000 0.000 0.254 110 T C 1.323 175.768 174.700 -0.426 0.000 0.965 110 T CA 0.379 62.148 62.100 -0.551 0.000 0.978 110 T CB 0.691 68.818 68.868 -1.235 0.000 1.169 110 T HN 0.186 nan 8.240 nan 0.000 0.489 111 G N 1.368 110.000 108.800 -0.281 0.000 2.142 111 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.225 111 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.225 111 G C -0.321 174.607 174.900 0.047 0.000 1.015 111 G CA -0.193 44.858 45.100 -0.081 0.000 0.716 111 G HN 0.558 nan 8.290 nan 0.000 0.508 112 Y N 0.462 120.777 120.300 0.025 0.000 2.301 112 Y HA 0.526 5.076 4.550 -0.000 0.000 0.328 112 Y C 1.536 177.486 175.900 0.084 0.000 1.242 112 Y CA -0.819 57.300 58.100 0.032 0.000 1.323 112 Y CB 0.295 38.758 38.460 0.006 0.000 1.266 112 Y HN 0.345 nan 8.280 nan 0.000 0.527 113 G N 1.640 110.591 108.800 0.252 0.000 2.321 113 G HA2 0.196 4.156 3.960 -0.000 0.000 0.237 113 G HA3 0.196 4.156 3.960 -0.000 0.000 0.237 113 G C -1.467 173.571 174.900 0.229 0.000 1.282 113 G CA 0.109 45.341 45.100 0.221 0.000 0.886 113 G HN 0.407 nan 8.290 nan 0.000 0.528 114 F N 1.953 122.007 119.950 0.173 0.000 2.607 114 F HA 0.647 5.174 4.527 -0.000 0.000 0.322 114 F C -0.283 175.651 175.800 0.223 0.000 1.176 114 F CA -1.004 57.064 58.000 0.113 0.000 0.977 114 F CB 1.766 40.819 39.000 0.088 0.000 1.242 114 F HN 0.807 nan 8.300 nan 0.000 0.465 115 A N 3.039 125.613 122.820 -0.410 0.000 2.549 115 A HA 0.794 5.113 4.320 -0.000 0.000 0.297 115 A C -0.837 176.398 177.584 -0.582 0.000 1.061 115 A CA -0.260 51.532 52.037 -0.409 0.000 0.690 115 A CB 1.503 20.517 19.000 0.022 0.000 1.287 115 A HN 0.890 nan 8.150 nan 0.000 0.402 116 T N -1.726 112.536 114.554 -0.487 0.000 2.942 116 T HA 0.609 4.959 4.350 -0.000 0.000 0.289 116 T C -0.117 174.365 174.700 -0.362 0.000 1.044 116 T CA 0.274 62.151 62.100 -0.370 0.000 1.023 116 T CB 1.435 70.157 68.868 -0.242 0.000 1.123 116 T HN 1.109 nan 8.240 nan 0.000 0.512 117 D N -0.042 120.030 120.400 -0.548 0.000 2.689 117 D HA -0.143 4.497 4.640 -0.000 0.000 0.237 117 D C -0.427 175.769 176.300 -0.173 0.000 1.148 117 D CA 0.343 54.005 54.000 -0.563 0.000 0.656 117 D CB -1.348 39.051 40.800 -0.669 0.000 1.050 117 D HN 0.555 nan 8.370 nan 0.000 0.426 118 V N 1.883 121.725 119.914 -0.121 0.000 2.488 118 V HA 0.179 4.299 4.120 -0.000 0.000 0.277 118 V C 1.099 177.260 176.094 0.112 0.000 1.046 118 V CA 0.167 62.408 62.300 -0.099 0.000 0.986 118 V CB 0.881 32.650 31.823 -0.091 0.000 0.989 118 V HN 0.319 nan 8.190 nan 0.000 0.475 119 Y N 3.536 123.889 120.300 0.090 0.000 2.500 119 Y HA 0.661 5.211 4.550 0.000 0.000 0.246 119 Y C 0.102 176.038 175.900 0.060 0.000 1.146 119 Y CA -0.822 57.336 58.100 0.095 0.000 1.230 119 Y CB 0.142 38.585 38.460 -0.028 0.000 1.214 119 Y HN 0.323 nan 8.280 nan 0.000 0.526 120 I N 2.399 122.998 120.570 0.048 0.000 2.571 120 I HA 0.556 4.726 4.170 -0.000 0.000 0.289 120 I C -1.261 174.923 176.117 0.111 0.000 1.115 120 I CA -1.369 59.992 61.300 0.101 0.000 1.045 120 I CB 2.520 40.517 38.000 -0.005 0.000 1.238 120 I HN -0.137 nan 8.210 nan 0.000 0.424 121 V N 1.903 121.935 119.914 0.197 0.000 2.925 121 V HA 0.750 4.870 4.120 -0.000 0.000 0.311 121 V C -0.773 175.352 176.094 0.051 0.000 1.104 121 V CA -0.553 61.782 62.300 0.058 0.000 0.954 121 V CB 2.332 34.142 31.823 -0.022 0.000 1.022 121 V HN 0.877 nan 8.190 nan 0.000 0.427 122 E N 0.993 121.172 120.200 -0.035 0.000 2.400 122 E HA 0.415 4.765 4.350 -0.000 0.000 0.285 122 E C -2.300 174.249 176.600 -0.085 0.000 1.005 122 E CA -0.574 55.831 56.400 0.008 0.000 0.816 122 E CB 2.625 32.339 29.700 0.023 0.000 1.220 122 E HN 0.762 nan 8.360 nan 0.000 0.426 123 Y N 1.303 121.625 120.300 0.036 0.000 2.334 123 Y HA 0.270 4.820 4.550 -0.000 0.000 0.328 123 Y C 0.275 176.192 175.900 0.028 0.000 1.130 123 Y CA -0.175 57.944 58.100 0.032 0.000 1.163 123 Y CB 1.626 40.100 38.460 0.024 0.000 1.207 123 Y HN 0.271 nan 8.280 nan 0.000 0.471 124 Q N 2.912 122.834 119.800 0.204 0.000 2.508 124 Q HA 0.361 4.701 4.340 -0.000 0.000 0.247 124 Q C 0.594 176.671 176.000 0.129 0.000 1.047 124 Q CA 0.001 55.879 55.803 0.126 0.000 0.783 124 Q CB 1.383 30.164 28.738 0.071 0.000 1.172 124 Q HN 1.042 nan 8.270 nan 0.000 0.515 125 G N 2.849 111.714 108.800 0.110 0.000 2.574 125 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.301 125 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.301 125 G C 0.208 175.161 174.900 0.089 0.000 1.166 125 G CA 0.395 45.539 45.100 0.073 0.000 0.971 125 G HN 0.619 nan 8.290 nan 0.000 0.542 126 D N 3.081 123.539 120.400 0.096 0.000 2.368 126 D HA 0.491 5.131 4.640 -0.000 0.000 0.218 126 D C 1.061 177.523 176.300 0.270 0.000 1.112 126 D CA 1.198 55.262 54.000 0.106 0.000 0.834 126 D CB 0.370 41.193 40.800 0.037 0.000 0.953 126 D HN 0.943 nan 8.370 nan 0.000 0.505 127 E N 0.857 121.233 120.200 0.294 0.000 2.158 127 E HA 0.420 4.770 4.350 -0.000 0.000 0.271 127 E C -0.583 176.101 176.600 0.141 0.000 0.911 127 E CA -0.844 55.692 56.400 0.226 0.000 0.767 127 E CB 1.629 31.400 29.700 0.119 0.000 1.120 127 E HN 0.038 nan 8.360 nan 0.000 0.405 128 L N 2.572 123.772 121.223 -0.038 0.000 2.455 128 L HA 0.435 4.775 4.340 -0.000 0.000 0.272 128 L C -0.553 176.298 176.870 -0.031 0.000 1.174 128 L CA 0.074 54.693 54.840 -0.369 0.000 0.869 128 L CB 1.192 43.041 42.059 -0.351 0.000 1.130 128 L HN 0.442 nan 8.230 nan 0.000 0.474 129 V N 5.226 125.088 119.914 -0.087 0.000 2.525 129 V HA 0.797 4.917 4.120 -0.000 0.000 0.299 129 V C -0.166 175.915 176.094 -0.021 0.000 1.034 129 V CA -0.428 61.850 62.300 -0.036 0.000 0.863 129 V CB 1.337 33.129 31.823 -0.053 0.000 0.999 129 V HN 0.966 nan 8.190 nan 0.000 0.423 130 A N 3.322 126.143 122.820 0.001 0.000 2.350 130 A HA 0.921 5.240 4.320 -0.000 0.000 0.324 130 A C -0.160 177.348 177.584 -0.127 0.000 1.118 130 A CA -0.540 51.489 52.037 -0.014 0.000 0.783 130 A CB 1.576 20.658 19.000 0.137 0.000 1.236 130 A HN 0.694 nan 8.150 nan 0.000 0.457 131 T N 2.104 116.536 114.554 -0.204 0.000 2.829 131 T HA 0.688 5.038 4.350 -0.000 0.000 0.280 131 T C -0.034 174.293 174.700 -0.621 0.000 0.999 131 T CA -0.598 61.297 62.100 -0.341 0.000 0.983 131 T CB 1.162 69.843 68.868 -0.311 0.000 0.968 131 T HN 0.894 nan 8.240 nan 0.000 0.446 132 R N 0.569 120.739 120.500 -0.550 0.000 2.885 132 R HA 0.851 5.191 4.340 -0.000 0.000 0.260 132 R C 0.012 176.184 176.300 -0.213 0.000 1.107 132 R CA -1.244 54.539 56.100 -0.529 0.000 0.978 132 R CB 0.732 30.874 30.300 -0.264 0.000 1.227 132 R HN 0.666 nan 8.270 nan 0.000 0.473 133 G N -0.933 107.928 108.800 0.102 0.000 2.562 133 G HA2 0.542 4.502 3.960 -0.000 0.000 0.275 133 G HA3 0.542 4.502 3.960 -0.000 0.000 0.275 133 G C -0.712 174.204 174.900 0.026 0.000 1.196 133 G CA -0.434 44.770 45.100 0.174 0.000 0.908 133 G HN 0.708 nan 8.290 nan 0.000 0.524 134 G N -2.289 106.534 108.800 0.038 0.000 2.696 134 G HA2 0.504 4.463 3.960 -0.000 0.000 0.295 134 G HA3 0.504 4.463 3.960 -0.000 0.000 0.295 134 G C -0.975 173.952 174.900 0.046 0.000 1.398 134 G CA -0.786 44.284 45.100 -0.050 0.000 0.920 134 G HN 0.771 nan 8.290 nan 0.000 0.492 135 Y N 0.144 120.447 120.300 0.005 0.000 2.988 135 Y HA -0.275 4.275 4.550 -0.000 0.000 0.193 135 Y C 1.254 177.157 175.900 0.005 0.000 1.388 135 Y CA 0.904 59.006 58.100 0.003 0.000 0.904 135 Y CB -1.028 37.432 38.460 0.001 0.000 1.297 135 Y HN 0.972 nan 8.280 nan 0.000 0.432 136 N N 0.629 119.373 118.700 0.074 0.000 2.740 136 N HA -0.278 4.462 4.740 -0.000 0.000 0.248 136 N C 0.225 175.765 175.510 0.050 0.000 1.062 136 N CA 1.710 54.792 53.050 0.053 0.000 0.704 136 N CB -0.425 38.096 38.487 0.057 0.000 0.968 136 N HN 0.629 nan 8.380 nan 0.000 0.547 137 Q N -2.984 116.848 119.800 0.053 0.000 2.424 137 Q HA -0.248 4.092 4.340 -0.000 0.000 0.234 137 Q C 0.510 176.543 176.000 0.055 0.000 0.748 137 Q CA 1.651 57.482 55.803 0.047 0.000 1.286 137 Q CB -1.624 27.113 28.738 -0.001 0.000 1.494 137 Q HN 0.776 nan 8.270 nan 0.000 0.683 138 K N 0.231 120.683 120.400 0.086 0.000 2.365 138 K HA 0.116 4.435 4.320 -0.000 0.000 0.197 138 K C 1.290 177.937 176.600 0.078 0.000 1.042 138 K CA 1.192 57.521 56.287 0.071 0.000 0.987 138 K CB 0.467 33.007 32.500 0.067 0.000 0.779 138 K HN 0.323 nan 8.250 nan 0.000 0.484 139 V N -1.450 118.535 119.914 0.117 0.000 3.102 139 V HA 0.486 4.606 4.120 -0.000 0.000 0.312 139 V C -1.127 175.037 176.094 0.116 0.000 1.135 139 V CA -1.384 60.981 62.300 0.109 0.000 1.022 139 V CB 1.912 33.818 31.823 0.139 0.000 1.056 139 V HN -0.121 nan 8.190 nan 0.000 0.436 140 N N 0.705 119.462 118.700 0.096 0.000 2.473 140 N HA 0.722 5.462 4.740 -0.000 0.000 0.291 140 N C -0.915 174.605 175.510 0.018 0.000 1.083 140 N CA -0.317 52.783 53.050 0.084 0.000 0.951 140 N CB 1.772 40.311 38.487 0.087 0.000 1.164 140 N HN 0.718 nan 8.380 nan 0.000 0.480 141 V N 1.416 121.305 119.914 -0.042 0.000 2.407 141 V HA 0.304 4.424 4.120 -0.000 0.000 0.291 141 V C 0.091 176.110 176.094 -0.125 0.000 1.018 141 V CA -0.775 61.483 62.300 -0.071 0.000 0.842 141 V CB 1.372 33.148 31.823 -0.079 0.000 0.996 141 V HN 0.531 nan 8.190 nan 0.000 0.426 142 E N 3.010 123.145 120.200 -0.109 0.000 2.200 142 E HA 0.572 4.921 4.350 -0.000 0.000 0.283 142 E C -0.648 175.850 176.600 -0.171 0.000 1.015 142 E CA -0.354 55.966 56.400 -0.133 0.000 0.819 142 E CB 2.058 31.700 29.700 -0.096 0.000 1.081 142 E HN 0.667 nan 8.360 nan 0.000 0.397 143 V N 0.259 120.029 119.914 -0.240 0.000 2.864 143 V HA 0.630 4.750 4.120 -0.000 0.000 0.314 143 V C -0.736 175.042 176.094 -0.526 0.000 1.073 143 V CA -0.994 61.076 62.300 -0.383 0.000 0.956 143 V CB 2.002 33.541 31.823 -0.473 0.000 1.023 143 V HN 0.663 nan 8.190 nan 0.000 0.435 144 D N 1.271 121.316 120.400 -0.592 0.000 2.533 144 D HA 0.638 5.278 4.640 -0.000 0.000 0.247 144 D C -1.087 174.736 176.300 -0.795 0.000 1.056 144 D CA -0.926 52.713 54.000 -0.602 0.000 1.054 144 D CB 1.683 42.370 40.800 -0.188 0.000 1.400 144 D HN 0.432 nan 8.370 nan 0.000 0.533 145 F N -0.817 119.120 119.950 -0.021 0.000 2.564 145 F HA 0.385 4.912 4.527 -0.000 0.000 0.361 145 F C -2.356 173.456 175.800 0.020 0.000 1.161 145 F CA -1.965 56.037 58.000 0.004 0.000 1.198 145 F CB 1.207 40.212 39.000 0.007 0.000 1.424 145 F HN -0.118 nan 8.300 nan 0.000 0.517 146 P HA 0.177 nan 4.420 nan 0.000 0.263 146 P C 0.945 178.309 177.300 0.107 0.000 1.195 146 P CA 0.661 63.818 63.100 0.095 0.000 0.762 146 P CB 0.792 32.522 31.700 0.051 0.000 0.799 147 G N 1.941 110.799 108.800 0.097 0.000 2.187 147 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.261 147 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.261 147 G C -0.002 174.957 174.900 0.097 0.000 1.000 147 G CA -0.096 45.054 45.100 0.083 0.000 0.718 147 G HN 0.496 nan 8.290 nan 0.000 0.519 148 K N 0.737 121.211 120.400 0.122 0.000 2.264 148 K HA 0.482 4.802 4.320 -0.000 0.000 0.277 148 K C 1.178 177.827 176.600 0.082 0.000 1.067 148 K CA -0.089 56.273 56.287 0.125 0.000 0.900 148 K CB 1.429 34.029 32.500 0.166 0.000 1.124 148 K HN 0.088 nan 8.250 nan 0.000 0.469 149 S N 1.173 116.913 115.700 0.068 0.000 2.423 149 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 149 S C 0.520 175.096 174.600 -0.040 0.000 1.014 149 S CA 0.961 59.177 58.200 0.027 0.000 0.965 149 S CB 0.227 63.447 63.200 0.034 0.000 0.785 149 S HN 0.546 nan 8.310 nan 0.000 0.495 150 T N 1.726 116.224 114.554 -0.093 0.000 2.879 150 T HA 0.530 4.880 4.350 -0.000 0.000 0.290 150 T C -0.830 173.737 174.700 -0.221 0.000 0.993 150 T CA -0.452 61.485 62.100 -0.273 0.000 0.975 150 T CB 2.036 70.482 68.868 -0.703 0.000 0.981 150 T HN -0.162 nan 8.240 nan 0.000 0.439 151 V N 3.669 123.434 119.914 -0.249 0.000 2.459 151 V HA 0.514 4.634 4.120 -0.000 0.000 0.295 151 V C -0.158 175.782 176.094 -0.255 0.000 1.029 151 V CA -0.795 61.303 62.300 -0.336 0.000 0.874 151 V CB 1.891 33.295 31.823 -0.697 0.000 0.985 151 V HN 0.707 nan 8.190 nan 0.000 0.438 152 V N 6.631 126.483 119.914 -0.104 0.000 2.370 152 V HA 0.501 4.621 4.120 -0.000 0.000 0.283 152 V C -0.204 175.891 176.094 0.001 0.000 1.023 152 V CA -0.359 61.955 62.300 0.023 0.000 0.857 152 V CB 1.323 33.281 31.823 0.225 0.000 0.985 152 V HN 0.625 nan 8.190 nan 0.000 0.443 153 L N 4.519 125.692 121.223 -0.084 0.000 2.346 153 L HA 0.681 5.021 4.340 -0.000 0.000 0.274 153 L C 0.401 177.228 176.870 -0.071 0.000 1.007 153 L CA -0.525 54.237 54.840 -0.131 0.000 0.818 153 L CB 2.408 44.363 42.059 -0.173 0.000 1.284 153 L HN 0.725 nan 8.230 nan 0.000 0.424 154 T N 0.085 114.589 114.554 -0.083 0.000 2.907 154 T HA 0.667 5.016 4.350 -0.000 0.000 0.284 154 T C -0.314 174.374 174.700 -0.020 0.000 1.004 154 T CA -0.667 61.435 62.100 0.003 0.000 1.063 154 T CB 1.419 70.373 68.868 0.143 0.000 0.992 154 T HN 0.247 nan 8.240 nan 0.000 0.483 155 I N 2.043 122.629 120.570 0.027 0.000 2.474 155 I HA 0.417 4.587 4.170 -0.000 0.000 0.294 155 I C 0.529 176.724 176.117 0.130 0.000 1.005 155 I CA -0.940 60.386 61.300 0.043 0.000 1.113 155 I CB 1.866 39.841 38.000 -0.042 0.000 1.289 155 I HN 0.837 nan 8.210 nan 0.000 0.436 156 R N 7.548 128.152 120.500 0.173 0.000 2.489 156 R HA 0.239 4.579 4.340 -0.000 0.000 0.287 156 R C -2.284 174.124 176.300 0.179 0.000 1.053 156 R CA -0.849 55.351 56.100 0.167 0.000 1.036 156 R CB 0.577 30.977 30.300 0.166 0.000 0.966 156 R HN 0.327 nan 8.270 nan 0.000 0.432 157 P HA 0.059 nan 4.420 nan 0.000 0.274 157 P C -0.806 176.542 177.300 0.079 0.000 1.231 157 P CA -0.042 63.122 63.100 0.105 0.000 0.790 157 P CB 1.095 32.836 31.700 0.068 0.000 0.951 158 S N -1.220 114.524 115.700 0.073 0.000 3.482 158 S HA -0.100 4.370 4.470 -0.000 0.000 0.294 158 S C 0.846 175.451 174.600 0.007 0.000 1.244 158 S CA 0.818 59.039 58.200 0.034 0.000 0.911 158 S CB -2.167 61.040 63.200 0.012 0.000 1.070 158 S HN 0.405 nan 8.310 nan 0.000 0.614 159 V N -1.524 118.408 119.914 0.031 0.000 2.911 159 V HA 0.351 4.471 4.120 -0.000 0.000 0.237 159 V C 0.550 176.505 176.094 -0.231 0.000 1.156 159 V CA 0.828 63.059 62.300 -0.114 0.000 1.180 159 V CB 0.017 31.756 31.823 -0.140 0.000 0.932 159 V HN 0.453 nan 8.190 nan 0.000 0.483 160 F N 1.583 121.548 119.950 0.024 0.000 2.394 160 F HA 0.612 5.139 4.527 -0.000 0.000 0.340 160 F C 0.633 176.443 175.800 0.017 0.000 1.105 160 F CA -0.658 57.355 58.000 0.022 0.000 1.124 160 F CB 0.518 39.530 39.000 0.021 0.000 1.145 160 F HN -0.039 nan 8.300 nan 0.000 0.505 161 K N 3.866 124.360 120.400 0.157 0.000 2.205 161 K HA 0.522 4.842 4.320 -0.000 0.000 0.279 161 K C -2.820 173.842 176.600 0.103 0.000 1.027 161 K CA -1.956 54.388 56.287 0.095 0.000 0.932 161 K CB -0.530 nan 32.500 nan 0.000 1.032 161 K HN 0.424 nan 8.250 nan 0.000 0.466 162 P HA 0.213 nan 4.420 nan 0.000 0.275 162 P C -0.229 177.101 177.300 0.049 0.000 1.227 162 P CA -0.499 62.637 63.100 0.060 0.000 0.781 162 P CB 0.393 32.122 31.700 0.048 0.000 0.906 163 L N 0.708 121.957 121.223 0.044 0.000 2.482 163 L HA 0.232 4.572 4.340 -0.000 0.000 0.273 163 L C 1.396 178.284 176.870 0.030 0.000 1.228 163 L CA 0.161 55.022 54.840 0.036 0.000 0.827 163 L CB -0.292 41.786 42.059 0.031 0.000 1.099 163 L HN 0.463 nan 8.230 nan 0.000 0.494 164 E N 1.374 121.590 120.200 0.026 0.000 2.191 164 E HA 0.571 4.921 4.350 -0.000 0.000 0.278 164 E C 0.289 176.901 176.600 0.021 0.000 0.972 164 E CA -0.061 56.353 56.400 0.023 0.000 0.804 164 E CB 1.424 31.136 29.700 0.020 0.000 1.110 164 E HN 0.998 nan 8.360 nan 0.000 0.394 165 G N -0.302 108.511 108.800 0.020 0.000 2.757 165 G HA2 0.411 4.371 3.960 -0.000 0.000 0.638 165 G HA3 0.411 4.371 3.960 -0.000 0.000 0.638 165 G C 0.509 175.420 174.900 0.020 0.000 1.344 165 G CA -0.148 44.963 45.100 0.019 0.000 0.855 165 G HN 1.941 nan 8.290 nan 0.000 0.537 166 A N -0.658 122.173 122.820 0.018 0.000 2.272 166 A HA 1.001 5.321 4.320 -0.000 0.000 0.275 166 A C 0.963 178.558 177.584 0.017 0.000 1.096 166 A CA 0.945 52.993 52.037 0.018 0.000 0.822 166 A CB 1.123 nan 19.000 nan 0.000 1.088 166 A HN 2.560 nan 8.150 nan 0.000 0.495 167 G N -2.328 106.483 108.800 0.017 0.000 2.725 167 G HA2 0.653 4.613 3.960 -0.000 0.000 0.288 167 G HA3 0.653 4.613 3.960 -0.000 0.000 0.288 167 G C -0.467 174.442 174.900 0.015 0.000 1.399 167 G CA 0.301 45.411 45.100 0.016 0.000 0.859 167 G HN 1.511 nan 8.290 nan 0.000 0.479 168 S N 1.353 117.062 115.700 0.014 0.000 2.062 168 S HA 0.684 5.154 4.470 -0.000 0.000 0.163 168 S C -1.840 172.768 174.600 0.014 0.000 1.612 168 S CA -1.214 56.994 58.200 0.013 0.000 1.251 168 S CB 0.154 nan 63.200 nan 0.000 1.174 168 S HN 0.460 nan 8.310 nan 0.000 0.428 169 P HA 0.383 nan 4.420 nan 0.000 0.278 169 P C -0.362 176.948 177.300 0.018 0.000 1.238 169 P CA -0.417 62.693 63.100 0.017 0.000 0.794 169 P CB 1.281 32.992 31.700 0.018 0.000 0.955 170 V N 3.366 123.291 119.914 0.020 0.000 2.403 170 V HA -0.001 4.119 4.120 -0.000 0.000 0.265 170 V C 0.755 176.864 176.094 0.026 0.000 1.034 170 V CA -0.183 62.129 62.300 0.021 0.000 1.036 170 V CB 0.468 32.304 31.823 0.023 0.000 1.032 170 V HN 0.270 nan 8.190 nan 0.000 0.478 171 V N 6.145 126.072 119.914 0.023 0.000 2.555 171 V HA 0.359 4.479 4.120 -0.000 0.000 0.286 171 V C 0.541 176.650 176.094 0.026 0.000 1.044 171 V CA 0.084 62.399 62.300 0.025 0.000 1.026 171 V CB 1.379 33.214 31.823 0.021 0.000 0.981 171 V HN 1.039 nan 8.190 nan 0.000 0.480 172 S N 4.322 120.042 115.700 0.032 0.000 2.599 172 S HA 0.603 5.073 4.470 -0.000 0.000 0.294 172 S C -0.834 173.783 174.600 0.029 0.000 1.094 172 S CA -1.086 57.132 58.200 0.031 0.000 0.931 172 S CB 1.792 65.017 63.200 0.041 0.000 1.093 172 S HN 0.686 nan 8.310 nan 0.000 0.488 173 N N 0.173 118.886 118.700 0.021 0.000 2.370 173 N HA 0.701 5.441 4.740 -0.000 0.000 0.303 173 N C -1.070 174.449 175.510 0.015 0.000 1.103 173 N CA -0.671 52.389 53.050 0.017 0.000 0.848 173 N CB 2.188 40.682 38.487 0.011 0.000 1.235 173 N HN 0.689 nan 8.380 nan 0.000 0.496 174 V N -1.614 118.308 119.914 0.012 0.000 3.078 174 V HA 0.520 4.640 4.120 -0.000 0.000 0.311 174 V C -0.934 175.159 176.094 -0.002 0.000 1.138 174 V CA -1.022 61.282 62.300 0.007 0.000 1.007 174 V CB 2.445 34.275 31.823 0.013 0.000 1.045 174 V HN 0.478 nan 8.190 nan 0.000 0.432 175 D N 1.805 122.202 120.400 -0.005 0.000 2.210 175 D HA 0.618 5.258 4.640 -0.000 0.000 0.249 175 D C 0.412 176.701 176.300 -0.018 0.000 1.062 175 D CA 0.265 54.259 54.000 -0.010 0.000 0.891 175 D CB 2.138 42.933 40.800 -0.008 0.000 1.186 175 D HN 1.105 nan 8.370 nan 0.000 0.432 176 A N 2.933 125.737 122.820 -0.027 0.000 2.448 176 A HA 0.275 4.595 4.320 -0.000 0.000 0.239 176 A C -2.113 175.456 177.584 -0.026 0.000 1.080 176 A CA -0.798 51.216 52.037 -0.038 0.000 0.779 176 A CB -0.422 18.548 19.000 -0.050 0.000 1.026 176 A HN 0.326 nan 8.150 nan 0.000 0.499 177 P HA 0.102 nan 4.420 nan 0.000 0.261 177 P C -0.444 176.844 177.300 -0.020 0.000 1.203 177 P CA 0.299 63.387 63.100 -0.019 0.000 0.767 177 P CB 0.316 32.005 31.700 -0.017 0.000 0.785 178 S N 2.416 118.107 115.700 -0.015 0.000 3.716 178 S HA 0.178 4.648 4.470 -0.000 0.000 0.254 178 S C 0.376 174.967 174.600 -0.014 0.000 1.209 178 S CA -0.415 57.777 58.200 -0.014 0.000 1.026 178 S CB -0.728 62.465 63.200 -0.011 0.000 1.625 178 S HN 0.166 nan 8.310 nan 0.000 0.500 179 V N 2.541 122.444 119.914 -0.018 0.000 2.628 179 V HA 0.360 4.480 4.120 -0.000 0.000 0.306 179 V C 0.066 176.148 176.094 -0.021 0.000 1.045 179 V CA -0.999 61.290 62.300 -0.017 0.000 0.905 179 V CB 1.922 33.735 31.823 -0.017 0.000 0.997 179 V HN 0.441 nan 8.190 nan 0.000 0.436 180 Q N 2.284 122.073 119.800 -0.019 0.000 2.293 180 Q HA 0.218 4.558 4.340 -0.000 0.000 0.263 180 Q C 0.269 176.253 176.000 -0.027 0.000 1.002 180 Q CA 0.489 56.279 55.803 -0.022 0.000 0.910 180 Q CB 1.218 29.945 28.738 -0.018 0.000 1.185 180 Q HN 0.899 nan 8.270 nan 0.000 0.401 181 S N 3.313 118.991 115.700 -0.036 0.000 2.568 181 S HA 0.094 4.564 4.470 -0.000 0.000 0.282 181 S C 0.703 175.279 174.600 -0.040 0.000 1.338 181 S CA -0.067 58.105 58.200 -0.047 0.000 1.045 181 S CB 0.438 63.598 63.200 -0.067 0.000 0.873 181 S HN 0.644 nan 8.310 nan 0.000 0.516 182 R N 1.643 122.120 120.500 -0.039 0.000 2.335 182 R HA 0.160 4.500 4.340 -0.000 0.000 0.223 182 R C 0.082 176.361 176.300 -0.034 0.000 0.940 182 R CA 0.060 56.142 56.100 -0.031 0.000 1.086 182 R CB 0.016 30.303 30.300 -0.023 0.000 1.073 182 R HN 0.647 nan 8.270 nan 0.000 0.504 183 S N -1.030 114.642 115.700 -0.048 0.000 2.618 183 S HA 0.429 4.899 4.470 -0.000 0.000 0.277 183 S C -1.101 173.464 174.600 -0.058 0.000 1.138 183 S CA -1.143 57.027 58.200 -0.050 0.000 0.844 183 S CB 2.550 65.717 63.200 -0.054 0.000 1.127 183 S HN -0.159 nan 8.310 nan 0.000 0.474 184 Q N 1.625 121.393 119.800 -0.054 0.000 2.292 184 Q HA 0.452 4.792 4.340 -0.000 0.000 0.270 184 Q C -1.364 174.597 176.000 -0.065 0.000 1.024 184 Q CA -0.525 55.245 55.803 -0.055 0.000 0.768 184 Q CB 1.910 30.624 28.738 -0.040 0.000 1.250 184 Q HN 0.716 nan 8.270 nan 0.000 0.447 185 N N 2.622 121.275 118.700 -0.078 0.000 2.497 185 N HA 0.105 4.844 4.740 -0.000 0.000 0.268 185 N C 0.460 175.910 175.510 -0.101 0.000 1.171 185 N CA 0.190 53.177 53.050 -0.106 0.000 0.948 185 N CB 1.292 39.708 38.487 -0.118 0.000 1.069 185 N HN 0.333 nan 8.380 nan 0.000 0.460 186 K N 1.083 121.411 120.400 -0.120 0.000 3.908 186 K HA 0.298 4.617 4.320 -0.000 0.000 0.232 186 K C -0.283 176.227 176.600 -0.150 0.000 1.059 186 K CA -0.369 55.858 56.287 -0.100 0.000 1.818 186 K CB 0.024 32.483 32.500 -0.069 0.000 2.817 186 K HN 0.376 nan 8.250 nan 0.000 0.754 187 D N 0.131 120.459 120.400 -0.119 0.000 2.294 187 D HA 0.251 4.891 4.640 -0.000 0.000 0.250 187 D C -0.428 175.767 176.300 -0.176 0.000 1.058 187 D CA -0.166 53.775 54.000 -0.098 0.000 0.950 187 D CB 0.436 41.232 40.800 -0.007 0.000 1.158 187 D HN 0.112 nan 8.370 nan 0.000 0.453 188 Y N -0.259 120.055 120.300 0.023 0.000 2.301 188 Y HA 0.356 4.906 4.550 -0.000 0.000 0.328 188 Y C 0.783 176.693 175.900 0.017 0.000 1.242 188 Y CA -0.219 57.894 58.100 0.021 0.000 1.323 188 Y CB 0.817 39.292 38.460 0.026 0.000 1.266 188 Y HN -0.042 nan 8.280 nan 0.000 0.527 189 V N 0.000 120.029 119.914 0.192 0.000 2.409 189 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 189 V CA 0.000 62.364 62.300 0.108 0.000 1.235 189 V CB 0.000 31.861 31.823 0.064 0.000 1.184 189 V HN 0.000 nan 8.190 nan 0.000 0.556