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 3hdj_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXLHIDDAXI EDAVTPQAAQ EVLHAAFLDF GRGSAAXQRR VRTEAGGVKL DATA SEQUENCE STLGAVIPGQ GVAGAKVYTT IKGQFQFVIL LFSAADGRPL ATCDAGTLTR DATA SEQUENCE KRTAACTVLA AGALARPRSS VLGLFGAGTQ GAEHAAQLSA RFALEAILVH DATA SEQUENCE DPYASPEILE RIGRRCGVPA RXAAPADIAA QADIVVTATR STTPLFAGQA DATA SEQUENCE LRAGAFVGAI GSSLPHTREL DDEALRRARA VVVEWREQTL SEAGDLVLAA DATA SEQUENCE PDTGLDAKVV ELADVLAGRA AARQADEDIV IYKSVGVGLE DVALAGYAYR DATA SEQUENCE RLAAQRGWPA P 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.539 177.584 -0.074 0.000 1.274 0 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 0 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 3 H N 2.635 121.579 119.070 -0.209 0.000 2.600 3 H HA 0.715 5.270 4.556 -0.002 0.000 0.357 3 H C -1.388 173.961 175.328 0.036 0.000 1.106 3 H CA -0.283 55.727 56.048 -0.064 0.000 1.193 3 H CB 1.707 31.453 29.762 -0.028 0.000 1.594 3 H HN 0.426 nan 8.280 nan 0.000 0.526 4 I N 4.907 125.190 120.570 -0.477 0.000 2.362 4 I HA 0.207 4.376 4.170 -0.002 0.000 0.289 4 I C -0.479 175.325 176.117 -0.521 0.000 0.994 4 I CA -0.817 60.332 61.300 -0.252 0.000 1.158 4 I CB 1.228 39.222 38.000 -0.009 0.000 1.315 4 I HN 0.696 nan 8.210 nan 0.000 0.451 5 D N 3.727 123.983 120.400 -0.240 0.000 2.478 5 D HA 0.160 4.799 4.640 -0.002 0.000 0.263 5 D C 0.460 176.756 176.300 -0.006 0.000 1.153 5 D CA -0.525 53.425 54.000 -0.084 0.000 1.038 5 D CB 0.861 41.715 40.800 0.089 0.000 1.120 5 D HN 0.321 nan 8.370 nan 0.000 0.564 6 D N -0.470 119.957 120.400 0.045 0.000 2.117 6 D HA -0.060 4.579 4.640 -0.002 0.000 0.197 6 D C 1.016 177.337 176.300 0.035 0.000 0.987 6 D CA 1.205 55.232 54.000 0.045 0.000 0.829 6 D CB -0.286 40.553 40.800 0.066 0.000 0.961 6 D HN 0.566 nan 8.370 nan 0.000 0.460 10 E N 2.260 122.471 120.200 0.019 0.000 2.097 10 E HA -0.217 4.131 4.350 -0.002 0.000 0.196 10 E C 1.312 177.920 176.600 0.013 0.000 1.000 10 E CA 2.327 58.738 56.400 0.017 0.000 0.804 10 E CB 0.111 29.822 29.700 0.018 0.000 0.740 10 E HN 0.399 nan 8.360 nan 0.000 0.454 11 D N -1.372 119.031 120.400 0.006 0.000 2.333 11 D HA 0.058 4.697 4.640 -0.002 0.000 0.208 11 D C 1.210 177.506 176.300 -0.007 0.000 0.984 11 D CA 0.990 54.988 54.000 -0.004 0.000 0.873 11 D CB 0.255 41.046 40.800 -0.015 0.000 0.935 11 D HN 0.279 nan 8.370 nan 0.000 0.521 12 A N 0.098 122.917 122.820 -0.001 0.000 2.140 12 A HA 0.207 4.526 4.320 -0.002 0.000 0.209 12 A C 0.790 178.424 177.584 0.083 0.000 1.181 12 A CA 0.116 52.147 52.037 -0.009 0.000 0.824 12 A CB 0.739 19.703 19.000 -0.060 0.000 0.879 12 A HN 0.032 nan 8.150 nan 0.000 0.480 13 V N 2.227 122.203 119.914 0.104 0.000 2.349 13 V HA 0.342 4.460 4.120 -0.002 0.000 0.284 13 V C 0.273 176.412 176.094 0.075 0.000 1.014 13 V CA -0.252 62.152 62.300 0.173 0.000 0.826 13 V CB 0.862 32.778 31.823 0.156 0.000 1.009 13 V HN 0.483 nan 8.190 nan 0.000 0.431 14 T N 2.797 117.385 114.554 0.057 0.000 2.849 14 T HA 0.368 4.717 4.350 -0.002 0.000 0.284 14 T C -1.720 172.959 174.700 -0.035 0.000 1.004 14 T CA -1.714 60.388 62.100 0.004 0.000 1.021 14 T CB 1.743 70.610 68.868 -0.003 0.000 1.013 14 T HN 0.329 nan 8.240 nan 0.000 0.527 15 P HA -0.102 nan 4.420 nan 0.000 0.215 15 P C 1.603 178.854 177.300 -0.082 0.000 1.153 15 P CA 1.110 64.174 63.100 -0.060 0.000 0.853 15 P CB 0.033 31.703 31.700 -0.051 0.000 0.788 16 Q N -0.683 119.069 119.800 -0.079 0.000 2.084 16 Q HA -0.084 4.255 4.340 -0.002 0.000 0.202 16 Q C 2.257 178.182 176.000 -0.125 0.000 0.978 16 Q CA 1.947 57.694 55.803 -0.094 0.000 0.844 16 Q CB -1.326 27.365 28.738 -0.078 0.000 0.898 16 Q HN 0.169 nan 8.270 nan 0.000 0.426 17 A N 0.557 123.289 122.820 -0.147 0.000 1.930 17 A HA -0.044 4.275 4.320 -0.002 0.000 0.217 17 A C 2.253 179.608 177.584 -0.381 0.000 1.175 17 A CA 1.560 53.429 52.037 -0.281 0.000 0.627 17 A CB -0.950 17.866 19.000 -0.307 0.000 0.815 17 A HN 0.371 nan 8.150 nan 0.000 0.443 18 A N -0.502 122.156 122.820 -0.269 0.000 1.877 18 A HA -0.227 4.092 4.320 -0.002 0.000 0.216 18 A C 2.116 179.617 177.584 -0.138 0.000 1.186 18 A CA 1.745 53.654 52.037 -0.212 0.000 0.620 18 A CB -0.636 18.295 19.000 -0.115 0.000 0.822 18 A HN 0.634 nan 8.150 nan 0.000 0.443 19 Q N -0.544 119.192 119.800 -0.106 0.000 2.096 19 Q HA -0.185 4.153 4.340 -0.002 0.000 0.204 19 Q C 2.033 178.013 176.000 -0.033 0.000 0.982 19 Q CA 1.547 57.317 55.803 -0.055 0.000 0.850 19 Q CB -0.178 28.518 28.738 -0.070 0.000 0.901 19 Q HN 0.644 nan 8.270 nan 0.000 0.422 20 E N 0.021 120.165 120.200 -0.093 0.000 2.077 20 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 20 E C 2.179 178.759 176.600 -0.034 0.000 0.989 20 E CA 1.078 57.431 56.400 -0.078 0.000 0.800 20 E CB -0.059 29.570 29.700 -0.118 0.000 0.746 20 E HN 0.199 nan 8.360 nan 0.000 0.452 21 V N 1.572 121.419 119.914 -0.111 0.000 2.358 21 V HA -0.218 3.901 4.120 -0.002 0.000 0.246 21 V C 2.492 178.588 176.094 0.003 0.000 1.047 21 V CA 1.260 63.511 62.300 -0.082 0.000 1.035 21 V CB -0.430 31.279 31.823 -0.191 0.000 0.658 21 V HN 0.185 nan 8.190 nan 0.000 0.452 22 L N -0.770 120.467 121.223 0.025 0.000 2.093 22 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 22 L C 2.636 179.647 176.870 0.235 0.000 1.085 22 L CA 1.660 56.568 54.840 0.113 0.000 0.755 22 L CB -0.845 41.301 42.059 0.145 0.000 0.904 22 L HN 0.450 nan 8.230 nan 0.000 0.435 23 H N 0.543 119.674 119.070 0.101 0.000 2.321 23 H HA -0.153 4.402 4.556 -0.002 0.000 0.300 23 H C 2.112 177.508 175.328 0.113 0.000 1.087 23 H CA 1.747 57.861 56.048 0.110 0.000 1.319 23 H CB 0.312 30.088 29.762 0.023 0.000 1.379 23 H HN 0.316 nan 8.280 nan 0.000 0.501 24 A N 0.965 123.929 122.820 0.240 0.000 1.933 24 A HA -0.059 4.260 4.320 -0.002 0.000 0.218 24 A C 2.709 180.339 177.584 0.077 0.000 1.175 24 A CA 1.702 53.831 52.037 0.154 0.000 0.628 24 A CB -0.923 18.137 19.000 0.100 0.000 0.814 24 A HN 0.561 nan 8.150 nan 0.000 0.444 25 A N -1.252 121.587 122.820 0.031 0.000 1.898 25 A HA 0.047 4.366 4.320 -0.002 0.000 0.216 25 A C 1.925 179.442 177.584 -0.111 0.000 1.181 25 A CA 1.384 53.377 52.037 -0.075 0.000 0.620 25 A CB -0.690 18.209 19.000 -0.168 0.000 0.819 25 A HN 0.438 nan 8.150 nan 0.000 0.442 26 F N 0.203 120.147 119.950 -0.010 0.000 2.171 26 F HA -0.096 4.430 4.527 -0.002 0.000 0.300 26 F C 2.131 177.951 175.800 0.033 0.000 1.090 26 F CA 1.243 59.251 58.000 0.014 0.000 1.293 26 F CB -0.378 38.590 39.000 -0.053 0.000 1.013 26 F HN 0.095 nan 8.300 nan 0.000 0.486 27 L N -0.529 120.772 121.223 0.130 0.000 2.042 27 L HA -0.253 4.086 4.340 -0.002 0.000 0.210 27 L C 2.057 178.968 176.870 0.068 0.000 1.076 27 L CA 1.428 56.314 54.840 0.076 0.000 0.749 27 L CB -0.711 41.384 42.059 0.060 0.000 0.893 27 L HN 0.051 nan 8.230 nan 0.000 0.432 28 D N -0.316 120.120 120.400 0.060 0.000 2.097 28 D HA -0.221 4.417 4.640 -0.002 0.000 0.195 28 D C 1.868 178.191 176.300 0.038 0.000 0.989 28 D CA 1.133 55.154 54.000 0.035 0.000 0.827 28 D CB -0.174 40.639 40.800 0.022 0.000 0.966 28 D HN 0.163 nan 8.370 nan 0.000 0.456 29 F N 1.110 120.998 119.950 -0.103 0.000 2.134 29 F HA -0.056 4.469 4.527 -0.002 0.000 0.299 29 F C 2.259 178.027 175.800 -0.054 0.000 1.097 29 F CA 1.868 59.788 58.000 -0.132 0.000 1.264 29 F CB -0.644 38.221 39.000 -0.225 0.000 1.001 29 F HN -0.010 nan 8.300 nan 0.000 0.479 30 G N -0.018 108.778 108.800 -0.006 0.000 2.450 30 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.220 30 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.220 30 G C 1.764 176.597 174.900 -0.112 0.000 1.130 30 G CA 0.602 45.661 45.100 -0.067 0.000 0.760 30 G HN 0.362 nan 8.290 nan 0.000 0.557 31 R N -0.295 120.154 120.500 -0.084 0.000 2.310 31 R HA 0.228 4.567 4.340 -0.002 0.000 0.202 31 R C 1.730 177.968 176.300 -0.103 0.000 0.933 31 R CA 0.455 56.513 56.100 -0.071 0.000 1.054 31 R CB 0.210 30.491 30.300 -0.031 0.000 0.985 31 R HN 0.369 nan 8.270 nan 0.000 0.489 32 G N 0.879 109.572 108.800 -0.179 0.000 2.143 32 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.249 32 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.249 32 G C 0.696 175.529 174.900 -0.111 0.000 0.981 32 G CA 0.622 45.610 45.100 -0.186 0.000 0.665 32 G HN 0.450 nan 8.290 nan 0.000 0.528 33 S N -1.435 114.220 115.700 -0.075 0.000 2.540 33 S HA 0.747 5.216 4.470 -0.002 0.000 0.218 33 S C 0.867 175.454 174.600 -0.021 0.000 0.977 33 S CA 1.022 59.200 58.200 -0.038 0.000 0.918 33 S CB 0.910 64.097 63.200 -0.022 0.000 0.806 33 S HN 1.878 nan 8.310 nan 0.000 0.496 34 A N 0.559 123.375 122.820 -0.008 0.000 2.469 34 A HA 0.978 5.297 4.320 -0.002 0.000 0.299 34 A C -0.367 177.269 177.584 0.087 0.000 1.098 34 A CA -0.458 51.596 52.037 0.029 0.000 0.737 34 A CB 1.509 20.527 19.000 0.029 0.000 1.312 34 A HN 0.781 nan 8.150 nan 0.000 0.414 38 R N 2.129 122.880 120.500 0.420 0.000 2.756 38 R HA 0.171 4.510 4.340 -0.002 0.000 0.264 38 R C -0.043 176.359 176.300 0.171 0.000 1.026 38 R CA -0.374 55.917 56.100 0.318 0.000 1.121 38 R CB 0.536 30.885 30.300 0.082 0.000 0.999 38 R HN 0.518 nan 8.270 nan 0.000 0.449 39 R N 1.561 122.144 120.500 0.140 0.000 2.522 39 R HA 0.110 4.449 4.340 -0.002 0.000 0.284 39 R C -1.040 175.292 176.300 0.053 0.000 1.032 39 R CA -0.156 56.004 56.100 0.100 0.000 1.049 39 R CB 0.596 30.964 30.300 0.113 0.000 0.956 39 R HN 0.499 nan 8.270 nan 0.000 0.422 40 V N 5.729 125.659 119.914 0.027 0.000 2.540 40 V HA 0.470 4.589 4.120 -0.002 0.000 0.302 40 V C -0.125 175.950 176.094 -0.032 0.000 1.035 40 V CA -0.826 61.476 62.300 0.003 0.000 0.873 40 V CB 1.829 33.657 31.823 0.007 0.000 0.992 40 V HN 0.812 nan 8.190 nan 0.000 0.428 41 R N 2.051 122.536 120.500 -0.025 0.000 2.494 41 R HA 0.761 5.100 4.340 -0.002 0.000 0.305 41 R C -0.921 175.361 176.300 -0.030 0.000 0.959 41 R CA -0.527 55.548 56.100 -0.042 0.000 0.864 41 R CB 2.192 32.486 30.300 -0.009 0.000 1.159 41 R HN 0.716 nan 8.270 nan 0.000 0.446 42 T N 1.841 116.370 114.554 -0.042 0.000 2.848 42 T HA 0.312 4.661 4.350 -0.002 0.000 0.285 42 T C -1.064 173.620 174.700 -0.026 0.000 0.995 42 T CA -0.706 61.377 62.100 -0.028 0.000 0.970 42 T CB 1.934 70.784 68.868 -0.030 0.000 0.976 42 T HN 0.502 nan 8.240 nan 0.000 0.441 43 E N 1.178 121.369 120.200 -0.016 0.000 2.308 43 E HA 0.691 5.040 4.350 -0.002 0.000 0.275 43 E C -1.745 174.848 176.600 -0.011 0.000 0.890 43 E CA -0.827 55.565 56.400 -0.013 0.000 0.754 43 E CB 1.778 31.475 29.700 -0.005 0.000 1.207 43 E HN 0.793 nan 8.360 nan 0.000 0.426 44 A N 1.747 124.560 122.820 -0.012 0.000 2.547 44 A HA 0.631 4.950 4.320 -0.002 0.000 0.297 44 A C 0.263 177.840 177.584 -0.012 0.000 1.056 44 A CA -0.047 51.983 52.037 -0.011 0.000 0.688 44 A CB 1.387 20.381 19.000 -0.011 0.000 1.282 44 A HN 0.958 nan 8.150 nan 0.000 0.400 45 G N 0.367 109.160 108.800 -0.012 0.000 2.341 45 G HA2 0.169 4.128 3.960 -0.002 0.000 0.292 45 G HA3 0.169 4.128 3.960 -0.002 0.000 0.292 45 G C 1.741 176.632 174.900 -0.014 0.000 1.021 45 G CA 1.628 46.720 45.100 -0.012 0.000 0.905 45 G HN 2.930 nan 8.290 nan 0.000 0.508 46 G N -3.332 105.459 108.800 -0.014 0.000 2.162 46 G HA2 -0.040 3.919 3.960 -0.002 0.000 0.260 46 G HA3 -0.040 3.919 3.960 -0.002 0.000 0.260 46 G C 0.338 175.227 174.900 -0.020 0.000 0.976 46 G CA 0.604 45.693 45.100 -0.017 0.000 0.655 46 G HN 1.682 nan 8.290 nan 0.000 0.533 47 V N 0.960 120.864 119.914 -0.017 0.000 2.370 47 V HA 0.583 4.702 4.120 -0.002 0.000 0.283 47 V C 0.442 176.526 176.094 -0.017 0.000 1.023 47 V CA -0.686 61.602 62.300 -0.019 0.000 0.857 47 V CB 1.730 33.542 31.823 -0.017 0.000 0.985 47 V HN 0.359 nan 8.190 nan 0.000 0.443 48 K N 3.901 124.291 120.400 -0.016 0.000 2.164 48 K HA 0.731 5.049 4.320 -0.002 0.000 0.258 48 K C -1.469 175.101 176.600 -0.051 0.000 0.951 48 K CA -0.775 55.499 56.287 -0.022 0.000 0.844 48 K CB 1.807 34.309 32.500 0.002 0.000 1.099 48 K HN 0.537 nan 8.250 nan 0.000 0.435 49 L N 2.155 123.329 121.223 -0.081 0.000 2.356 49 L HA 0.447 4.786 4.340 -0.002 0.000 0.277 49 L C -1.370 175.372 176.870 -0.215 0.000 0.996 49 L CA 0.088 54.850 54.840 -0.129 0.000 0.822 49 L CB 2.051 44.066 42.059 -0.073 0.000 1.256 49 L HN 0.563 nan 8.230 nan 0.000 0.413 50 S N 1.782 117.223 115.700 -0.432 0.000 2.536 50 S HA 0.867 5.336 4.470 -0.002 0.000 0.298 50 S C -0.663 173.728 174.600 -0.348 0.000 1.083 50 S CA -0.530 57.369 58.200 -0.502 0.000 0.995 50 S CB 1.858 64.453 63.200 -1.009 0.000 1.058 50 S HN 0.777 nan 8.310 nan 0.000 0.488 51 T N 0.258 114.729 114.554 -0.137 0.000 2.906 51 T HA 0.855 5.204 4.350 -0.002 0.000 0.295 51 T C -0.828 173.907 174.700 0.059 0.000 1.061 51 T CA -0.881 61.215 62.100 -0.007 0.000 1.000 51 T CB 0.946 69.823 68.868 0.015 0.000 1.103 51 T HN 0.795 nan 8.240 nan 0.000 0.486 52 L N -1.206 120.083 121.223 0.111 0.000 2.775 52 L HA 0.982 5.320 4.340 -0.002 0.000 0.263 52 L C -0.379 176.547 176.870 0.093 0.000 1.017 52 L CA -0.952 53.957 54.840 0.116 0.000 0.891 52 L CB 1.399 43.550 42.059 0.153 0.000 1.482 52 L HN 1.204 nan 8.230 nan 0.000 0.410 53 G N -0.242 108.592 108.800 0.057 0.000 2.428 53 G HA2 0.876 4.834 3.960 -0.002 0.000 0.305 53 G HA3 0.876 4.834 3.960 -0.002 0.000 0.305 53 G C -1.965 172.914 174.900 -0.035 0.000 1.260 53 G CA -0.023 45.090 45.100 0.023 0.000 0.853 53 G HN 1.618 nan 8.290 nan 0.000 0.480 54 A N -1.883 120.909 122.820 -0.046 0.000 2.586 54 A HA 0.748 5.066 4.320 -0.002 0.000 0.291 54 A C -1.845 175.702 177.584 -0.062 0.000 1.062 54 A CA -0.257 51.725 52.037 -0.091 0.000 0.666 54 A CB 1.341 20.246 19.000 -0.158 0.000 1.281 54 A HN 1.738 nan 8.150 nan 0.000 0.421 55 V N 1.239 121.114 119.914 -0.065 0.000 2.444 55 V HA 0.533 4.652 4.120 -0.002 0.000 0.294 55 V C -0.699 175.371 176.094 -0.040 0.000 1.022 55 V CA -0.052 62.221 62.300 -0.045 0.000 0.850 55 V CB 1.231 33.028 31.823 -0.044 0.000 0.992 55 V HN 0.640 nan 8.190 nan 0.000 0.426 56 I N 6.114 126.667 120.570 -0.028 0.000 2.782 56 I HA 0.280 4.448 4.170 -0.002 0.000 0.279 56 I C -1.941 174.173 176.117 -0.006 0.000 1.247 56 I CA -1.551 59.735 61.300 -0.023 0.000 1.062 56 I CB 1.622 39.601 38.000 -0.035 0.000 1.421 56 I HN 0.390 nan 8.210 nan 0.000 0.558 57 P HA -0.154 nan 4.420 nan 0.000 0.217 57 P C 1.784 179.089 177.300 0.009 0.000 1.148 57 P CA 1.259 64.360 63.100 0.002 0.000 0.828 57 P CB 0.282 31.980 31.700 -0.002 0.000 0.783 58 G N -0.631 108.174 108.800 0.008 0.000 2.471 58 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.219 58 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.219 58 G C 1.271 176.186 174.900 0.024 0.000 1.125 58 G CA 0.435 45.544 45.100 0.015 0.000 0.775 58 G HN 0.355 nan 8.290 nan 0.000 0.548 59 Q N -0.815 119.000 119.800 0.025 0.000 2.219 59 Q HA 0.316 4.654 4.340 -0.002 0.000 0.209 59 Q C 1.458 177.484 176.000 0.044 0.000 0.854 59 Q CA 0.171 55.998 55.803 0.040 0.000 0.960 59 Q CB 0.911 29.674 28.738 0.041 0.000 1.116 59 Q HN 0.402 nan 8.270 nan 0.000 0.500 60 G N 1.114 109.934 108.800 0.033 0.000 2.155 60 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.257 60 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.257 60 G C 0.196 175.114 174.900 0.030 0.000 0.983 60 G CA 0.529 45.649 45.100 0.033 0.000 0.676 60 G HN 0.404 nan 8.290 nan 0.000 0.528 61 V N -3.905 116.025 119.914 0.028 0.000 3.130 61 V HA 1.048 5.167 4.120 -0.002 0.000 0.310 61 V C -0.027 176.085 176.094 0.030 0.000 1.158 61 V CA -0.423 61.895 62.300 0.031 0.000 1.029 61 V CB 1.832 33.674 31.823 0.031 0.000 1.057 61 V HN 1.950 nan 8.190 nan 0.000 0.436 62 A N 0.330 123.186 122.820 0.061 0.000 2.556 62 A HA 1.103 5.422 4.320 -0.002 0.000 0.294 62 A C -0.060 177.607 177.584 0.138 0.000 1.091 62 A CA -0.157 51.908 52.037 0.046 0.000 0.704 62 A CB 1.651 20.642 19.000 -0.015 0.000 1.300 62 A HN 2.619 nan 8.150 nan 0.000 0.406 63 G N -1.468 107.393 108.800 0.102 0.000 2.320 63 G HA2 0.767 4.726 3.960 -0.002 0.000 0.296 63 G HA3 0.767 4.726 3.960 -0.002 0.000 0.296 63 G C -1.116 173.856 174.900 0.120 0.000 1.306 63 G CA 0.379 45.603 45.100 0.206 0.000 0.836 63 G HN 2.179 nan 8.290 nan 0.000 0.517 64 A N -0.308 122.610 122.820 0.163 0.000 2.486 64 A HA 0.834 5.153 4.320 -0.002 0.000 0.300 64 A C -0.645 177.026 177.584 0.145 0.000 1.048 64 A CA -0.533 51.579 52.037 0.125 0.000 0.696 64 A CB 1.990 21.060 19.000 0.117 0.000 1.278 64 A HN 0.857 nan 8.150 nan 0.000 0.405 65 K N 1.527 122.019 120.400 0.154 0.000 2.183 65 K HA 0.642 4.961 4.320 -0.002 0.000 0.274 65 K C -1.340 175.419 176.600 0.265 0.000 1.009 65 K CA -0.287 56.130 56.287 0.218 0.000 0.888 65 K CB 1.138 33.776 32.500 0.230 0.000 1.078 65 K HN 0.454 nan 8.250 nan 0.000 0.459 66 V N 5.621 125.701 119.914 0.277 0.000 2.656 66 V HA 0.504 4.622 4.120 -0.002 0.000 0.307 66 V C -1.309 174.968 176.094 0.305 0.000 1.051 66 V CA -0.748 61.673 62.300 0.203 0.000 0.893 66 V CB 1.111 33.009 31.823 0.125 0.000 0.999 66 V HN 0.835 nan 8.190 nan 0.000 0.426 67 Y N 0.981 121.323 120.300 0.071 0.000 2.552 67 Y HA 0.793 5.343 4.550 -0.001 0.000 0.337 67 Y C -0.150 175.733 175.900 -0.029 0.000 1.094 67 Y CA -1.058 57.028 58.100 -0.022 0.000 1.028 67 Y CB 1.331 39.652 38.460 -0.232 0.000 1.321 67 Y HN 0.616 nan 8.280 nan 0.000 0.456 68 T N -0.453 114.164 114.554 0.105 0.000 2.922 68 T HA 0.725 5.073 4.350 -0.002 0.000 0.285 68 T C -0.496 174.290 174.700 0.142 0.000 1.005 68 T CA -0.633 61.499 62.100 0.053 0.000 1.061 68 T CB 1.544 70.425 68.868 0.021 0.000 1.007 68 T HN 0.745 nan 8.240 nan 0.000 0.502 69 T N 2.474 117.078 114.554 0.083 0.000 2.881 69 T HA 0.580 4.929 4.350 -0.002 0.000 0.291 69 T C -0.540 174.124 174.700 -0.060 0.000 0.990 69 T CA -0.573 61.538 62.100 0.017 0.000 0.976 69 T CB 0.411 69.356 68.868 0.129 0.000 0.970 69 T HN 0.639 nan 8.240 nan 0.000 0.438 70 I N 3.125 123.621 120.570 -0.123 0.000 2.478 70 I HA 0.357 4.526 4.170 -0.002 0.000 0.287 70 I C -0.260 175.776 176.117 -0.134 0.000 1.042 70 I CA -1.177 60.066 61.300 -0.096 0.000 1.067 70 I CB 1.652 39.612 38.000 -0.067 0.000 1.233 70 I HN 0.422 nan 8.210 nan 0.000 0.431 71 K N 4.815 125.151 120.400 -0.107 0.000 3.490 71 K HA -0.233 4.086 4.320 -0.002 0.000 0.273 71 K C 0.952 177.444 176.600 -0.179 0.000 0.916 71 K CA 0.916 57.136 56.287 -0.112 0.000 0.718 71 K CB -1.515 30.932 32.500 -0.087 0.000 1.477 71 K HN 1.259 nan 8.250 nan 0.000 0.452 72 G N -0.455 108.200 108.800 -0.242 0.000 2.189 72 G HA2 -0.335 3.623 3.960 -0.002 0.000 0.267 72 G HA3 -0.335 3.623 3.960 -0.002 0.000 0.267 72 G C -0.016 174.440 174.900 -0.740 0.000 0.975 72 G CA 0.685 45.553 45.100 -0.387 0.000 0.644 72 G HN 0.404 nan 8.290 nan 0.000 0.537 73 Q N -0.170 119.287 119.800 -0.573 0.000 2.256 73 Q HA 0.695 5.033 4.340 -0.002 0.000 0.254 73 Q C -0.243 175.413 176.000 -0.574 0.000 0.916 73 Q CA -0.265 55.233 55.803 -0.508 0.000 0.932 73 Q CB 0.825 29.428 28.738 -0.224 0.000 1.207 73 Q HN 0.292 nan 8.270 nan 0.000 0.426 74 F N 0.893 120.776 119.950 -0.112 0.000 2.492 74 F HA 0.410 4.936 4.527 -0.003 0.000 0.327 74 F C 0.550 176.169 175.800 -0.302 0.000 1.079 74 F CA -0.818 56.991 58.000 -0.319 0.000 0.967 74 F CB 1.466 40.017 39.000 -0.748 0.000 1.169 74 F HN 0.136 nan 8.300 nan 0.000 0.472 75 Q N 3.022 122.746 119.800 -0.127 0.000 2.320 75 Q HA 0.388 4.727 4.340 -0.002 0.000 0.268 75 Q C -1.604 174.373 176.000 -0.037 0.000 1.023 75 Q CA -0.369 55.416 55.803 -0.031 0.000 0.744 75 Q CB 2.461 31.219 28.738 0.033 0.000 1.246 75 Q HN 0.554 nan 8.270 nan 0.000 0.462 76 F N 1.012 121.054 119.950 0.154 0.000 2.443 76 F HA 0.622 5.148 4.527 -0.002 0.000 0.335 76 F C 0.261 176.139 175.800 0.130 0.000 1.104 76 F CA -0.990 57.095 58.000 0.141 0.000 1.013 76 F CB 1.628 40.634 39.000 0.011 0.000 1.136 76 F HN 0.065 nan 8.300 nan 0.000 0.470 77 V N 4.459 124.574 119.914 0.334 0.000 2.686 77 V HA 0.441 4.560 4.120 -0.002 0.000 0.306 77 V C -0.363 175.853 176.094 0.204 0.000 1.065 77 V CA -0.815 61.625 62.300 0.232 0.000 0.894 77 V CB 2.267 34.200 31.823 0.183 0.000 1.004 77 V HN 0.581 nan 8.190 nan 0.000 0.424 78 I N 4.790 125.450 120.570 0.151 0.000 2.412 78 I HA 0.446 4.615 4.170 -0.002 0.000 0.296 78 I C -0.660 175.511 176.117 0.090 0.000 0.987 78 I CA -0.518 60.855 61.300 0.122 0.000 1.180 78 I CB 1.657 39.710 38.000 0.087 0.000 1.340 78 I HN 0.357 nan 8.210 nan 0.000 0.455 79 L N 6.992 128.275 121.223 0.100 0.000 2.265 79 L HA 0.437 4.776 4.340 -0.002 0.000 0.289 79 L C -0.702 176.188 176.870 0.033 0.000 1.033 79 L CA -0.603 54.254 54.840 0.029 0.000 0.814 79 L CB 1.373 43.500 42.059 0.113 0.000 1.203 79 L HN 0.393 nan 8.230 nan 0.000 0.423 80 L N 4.087 125.227 121.223 -0.139 0.000 2.307 80 L HA 0.621 4.960 4.340 -0.002 0.000 0.284 80 L C -0.997 175.698 176.870 -0.291 0.000 1.023 80 L CA 0.271 55.055 54.840 -0.093 0.000 0.810 80 L CB 1.112 43.097 42.059 -0.123 0.000 1.231 80 L HN 0.221 nan 8.230 nan 0.000 0.423 81 F N 1.722 121.611 119.950 -0.100 0.000 2.579 81 F HA 0.489 5.015 4.527 -0.002 0.000 0.324 81 F C 0.465 176.200 175.800 -0.109 0.000 1.058 81 F CA -0.791 57.148 58.000 -0.102 0.000 0.944 81 F CB 2.072 41.036 39.000 -0.060 0.000 1.245 81 F HN 0.408 nan 8.300 nan 0.000 0.477 82 S N 0.821 116.575 115.700 0.090 0.000 2.505 82 S HA 0.441 4.909 4.470 -0.002 0.000 0.276 82 S C 0.769 175.406 174.600 0.062 0.000 1.274 82 S CA -0.137 58.085 58.200 0.037 0.000 1.053 82 S CB 1.009 64.218 63.200 0.015 0.000 0.919 82 S HN 0.766 nan 8.310 nan 0.000 0.490 83 A N 4.705 127.548 122.820 0.038 0.000 2.119 83 A HA 0.289 4.608 4.320 -0.002 0.000 0.216 83 A C 2.148 179.743 177.584 0.019 0.000 1.152 83 A CA 1.179 53.230 52.037 0.023 0.000 0.708 83 A CB -0.800 18.208 19.000 0.014 0.000 0.805 83 A HN 1.084 nan 8.150 nan 0.000 0.460 84 A N 0.778 123.612 122.820 0.024 0.000 1.897 84 A HA -0.012 4.307 4.320 -0.002 0.000 0.215 84 A C 1.504 179.100 177.584 0.021 0.000 1.181 84 A CA 1.805 53.855 52.037 0.021 0.000 0.620 84 A CB -0.173 18.841 19.000 0.025 0.000 0.821 84 A HN 0.584 nan 8.150 nan 0.000 0.443 85 D N -4.755 115.660 120.400 0.027 0.000 2.525 85 D HA 0.309 4.948 4.640 -0.002 0.000 0.231 85 D C 0.981 177.303 176.300 0.038 0.000 1.216 85 D CA 0.907 54.923 54.000 0.027 0.000 0.813 85 D CB -0.359 40.456 40.800 0.025 0.000 1.108 85 D HN 0.840 nan 8.370 nan 0.000 0.524 86 G N 1.459 110.291 108.800 0.053 0.000 2.179 86 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.260 86 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.260 86 G C 0.356 175.368 174.900 0.187 0.000 0.977 86 G CA 0.217 45.366 45.100 0.081 0.000 0.641 86 G HN 0.761 nan 8.290 nan 0.000 0.533 87 R N 0.479 121.057 120.500 0.131 0.000 2.539 87 R HA 0.537 4.875 4.340 -0.002 0.000 0.275 87 R C -2.736 173.601 176.300 0.062 0.000 1.077 87 R CA -1.409 54.755 56.100 0.107 0.000 1.097 87 R CB 0.464 30.781 30.300 0.028 0.000 1.018 87 R HN 0.109 nan 8.270 nan 0.000 0.483 88 P HA 0.041 nan 4.420 nan 0.000 0.271 88 P C -0.193 176.883 177.300 -0.373 0.000 1.220 88 P CA -0.077 62.693 63.100 -0.550 0.000 0.768 88 P CB 0.741 32.144 31.700 -0.495 0.000 0.848 89 L N 1.727 122.678 121.223 -0.453 0.000 2.362 89 L HA 0.469 4.808 4.340 -0.002 0.000 0.204 89 L C 0.913 177.567 176.870 -0.361 0.000 1.060 89 L CA 0.514 55.089 54.840 -0.441 0.000 0.827 89 L CB -0.023 41.590 42.059 -0.742 0.000 1.027 89 L HN 0.393 nan 8.230 nan 0.000 0.474 90 A N -0.528 122.091 122.820 -0.335 0.000 2.605 90 A HA 0.558 4.877 4.320 -0.002 0.000 0.294 90 A C -0.620 176.888 177.584 -0.128 0.000 1.062 90 A CA -0.377 51.555 52.037 -0.176 0.000 0.682 90 A CB 0.850 19.840 19.000 -0.017 0.000 1.278 90 A HN 0.052 nan 8.150 nan 0.000 0.410 91 T N -1.626 112.915 114.554 -0.022 0.000 2.928 91 T HA 0.627 4.975 4.350 -0.002 0.000 0.284 91 T C -0.249 174.495 174.700 0.074 0.000 1.008 91 T CA -0.584 61.561 62.100 0.076 0.000 1.057 91 T CB 0.882 69.864 68.868 0.190 0.000 1.018 91 T HN 1.049 nan 8.240 nan 0.000 0.493 92 C N 2.827 122.166 119.300 0.064 0.000 2.522 92 C HA 0.410 4.868 4.460 -0.002 0.000 0.344 92 C C -0.217 174.805 174.990 0.053 0.000 1.104 92 C CA -1.147 57.857 59.018 -0.024 0.000 1.317 92 C CB 0.398 28.152 27.740 0.022 0.000 1.896 92 C HN 0.903 nan 8.230 nan 0.000 0.443 93 D N 1.590 122.005 120.400 0.024 0.000 2.472 93 D HA 0.290 4.928 4.640 -0.002 0.000 0.237 93 D C 0.589 176.945 176.300 0.093 0.000 1.141 93 D CA 0.442 54.524 54.000 0.136 0.000 0.875 93 D CB 0.929 41.821 40.800 0.153 0.000 1.192 93 D HN 0.784 nan 8.370 nan 0.000 0.450 94 A N 1.795 124.698 122.820 0.138 0.000 2.609 94 A HA 0.391 4.710 4.320 -0.002 0.000 0.286 94 A C 1.634 179.177 177.584 -0.068 0.000 1.138 94 A CA 0.317 52.373 52.037 0.032 0.000 0.960 94 A CB 0.352 19.364 19.000 0.020 0.000 1.208 94 A HN 0.548 nan 8.150 nan 0.000 0.541 95 G N 0.302 109.158 108.800 0.095 0.000 2.484 95 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.215 95 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.215 95 G C 1.445 176.332 174.900 -0.023 0.000 1.219 95 G CA 1.988 47.152 45.100 0.106 0.000 0.791 95 G HN 0.346 nan 8.290 nan 0.000 0.550 96 T N 1.054 115.614 114.554 0.010 0.000 2.746 96 T HA -0.091 4.258 4.350 -0.002 0.000 0.267 96 T C 2.307 176.981 174.700 -0.042 0.000 1.039 96 T CA 1.039 63.136 62.100 -0.005 0.000 1.142 96 T CB -0.243 68.635 68.868 0.017 0.000 0.866 96 T HN 0.053 nan 8.240 nan 0.000 0.444 97 L N 1.113 122.301 121.223 -0.057 0.000 2.012 97 L HA -0.111 4.228 4.340 -0.002 0.000 0.210 97 L C 2.654 179.442 176.870 -0.138 0.000 1.073 97 L CA 1.840 56.637 54.840 -0.072 0.000 0.748 97 L CB -1.234 40.792 42.059 -0.056 0.000 0.891 97 L HN 0.231 nan 8.230 nan 0.000 0.431 98 T N -1.006 113.389 114.554 -0.265 0.000 2.708 98 T HA -0.226 4.123 4.350 -0.002 0.000 0.266 98 T C 2.016 176.592 174.700 -0.206 0.000 1.037 98 T CA 1.498 63.375 62.100 -0.372 0.000 1.146 98 T CB -0.216 68.145 68.868 -0.845 0.000 0.865 98 T HN 0.294 nan 8.240 nan 0.000 0.435 99 R N 1.119 121.534 120.500 -0.143 0.000 2.080 99 R HA -0.123 4.216 4.340 -0.002 0.000 0.236 99 R C 2.350 178.624 176.300 -0.042 0.000 1.137 99 R CA 1.650 57.721 56.100 -0.047 0.000 0.943 99 R CB -0.102 30.193 30.300 -0.009 0.000 0.846 99 R HN 0.323 nan 8.270 nan 0.000 0.431 100 K N -0.164 120.205 120.400 -0.051 0.000 2.057 100 K HA -0.181 4.138 4.320 -0.002 0.000 0.207 100 K C 2.133 178.698 176.600 -0.058 0.000 1.049 100 K CA 1.882 58.139 56.287 -0.050 0.000 0.931 100 K CB -0.102 32.378 32.500 -0.034 0.000 0.714 100 K HN 0.235 nan 8.250 nan 0.000 0.440 101 R N 0.520 120.988 120.500 -0.054 0.000 2.115 101 R HA -0.002 4.337 4.340 -0.002 0.000 0.226 101 R C 1.923 178.221 176.300 -0.002 0.000 1.100 101 R CA 1.674 57.757 56.100 -0.029 0.000 0.980 101 R CB -1.323 28.962 30.300 -0.025 0.000 0.875 101 R HN -0.082 nan 8.270 nan 0.000 0.445 102 T N 0.823 115.376 114.554 -0.002 0.000 2.737 102 T HA -0.003 4.346 4.350 -0.002 0.000 0.265 102 T C 2.023 176.734 174.700 0.019 0.000 1.038 102 T CA 1.633 63.782 62.100 0.082 0.000 1.144 102 T CB -0.508 68.443 68.868 0.138 0.000 0.866 102 T HN 0.452 nan 8.240 nan 0.000 0.434 103 A N 1.526 124.200 122.820 -0.242 0.000 1.902 103 A HA 0.166 4.484 4.320 -0.002 0.000 0.217 103 A C 2.656 180.081 177.584 -0.266 0.000 1.181 103 A CA 1.822 53.447 52.037 -0.687 0.000 0.623 103 A CB -1.143 17.500 19.000 -0.596 0.000 0.818 103 A HN 0.499 nan 8.150 nan 0.000 0.443 104 A N -0.988 121.753 122.820 -0.131 0.000 1.908 104 A HA -0.212 4.107 4.320 -0.002 0.000 0.218 104 A C 2.313 179.875 177.584 -0.036 0.000 1.181 104 A CA 1.799 53.792 52.037 -0.072 0.000 0.627 104 A CB -1.293 17.677 19.000 -0.050 0.000 0.818 104 A HN 0.599 nan 8.150 nan 0.000 0.445 105 C N -1.216 118.094 119.300 0.017 0.000 2.440 105 C HA -0.051 4.408 4.460 -0.002 0.000 0.278 105 C C 3.041 177.999 174.990 -0.053 0.000 1.295 105 C CA 1.498 60.534 59.018 0.030 0.000 1.738 105 C CB -1.411 26.430 27.740 0.167 0.000 1.987 105 C HN 0.661 nan 8.230 nan 0.000 0.492 106 T N 0.709 115.318 114.554 0.093 0.000 2.788 106 T HA -0.130 4.218 4.350 -0.002 0.000 0.268 106 T C 1.804 176.509 174.700 0.008 0.000 1.044 106 T CA 1.419 63.611 62.100 0.154 0.000 1.139 106 T CB -0.266 68.895 68.868 0.490 0.000 0.867 106 T HN 0.367 nan 8.240 nan 0.000 0.454 107 V N 1.558 121.461 119.914 -0.019 0.000 2.407 107 V HA -0.106 4.013 4.120 -0.002 0.000 0.248 107 V C 2.468 178.501 176.094 -0.101 0.000 1.055 107 V CA 1.347 63.629 62.300 -0.031 0.000 1.049 107 V CB -0.697 31.099 31.823 -0.046 0.000 0.662 107 V HN 0.450 nan 8.190 nan 0.000 0.455 108 L N 0.103 121.255 121.223 -0.118 0.000 2.012 108 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 108 L C 2.757 179.503 176.870 -0.207 0.000 1.073 108 L CA 1.755 56.521 54.840 -0.125 0.000 0.748 108 L CB -0.878 41.126 42.059 -0.092 0.000 0.891 108 L HN 0.369 nan 8.230 nan 0.000 0.431 109 A N 0.002 122.616 122.820 -0.343 0.000 1.877 109 A HA -0.155 4.164 4.320 -0.002 0.000 0.216 109 A C 2.546 179.844 177.584 -0.478 0.000 1.186 109 A CA 1.751 53.546 52.037 -0.404 0.000 0.620 109 A CB -0.767 17.770 19.000 -0.771 0.000 0.822 109 A HN 0.400 nan 8.150 nan 0.000 0.443 110 A N -0.423 122.004 122.820 -0.655 0.000 1.902 110 A HA 0.094 4.413 4.320 -0.002 0.000 0.217 110 A C 2.457 179.888 177.584 -0.256 0.000 1.181 110 A CA 2.021 53.478 52.037 -0.967 0.000 0.623 110 A CB -1.520 17.202 19.000 -0.465 0.000 0.818 110 A HN 0.805 nan 8.150 nan 0.000 0.443 111 G N -0.527 108.217 108.800 -0.094 0.000 2.469 111 G HA2 -0.063 3.896 3.960 -0.002 0.000 0.219 111 G HA3 -0.063 3.896 3.960 -0.002 0.000 0.219 111 G C 1.667 176.520 174.900 -0.078 0.000 1.150 111 G CA 1.573 46.619 45.100 -0.091 0.000 0.763 111 G HN 0.880 nan 8.290 nan 0.000 0.561 112 A N -0.479 122.274 122.820 -0.113 0.000 2.016 112 A HA 0.409 4.728 4.320 -0.002 0.000 0.217 112 A C 2.153 179.708 177.584 -0.049 0.000 1.162 112 A CA 1.044 53.041 52.037 -0.067 0.000 0.662 112 A CB -0.037 18.927 19.000 -0.059 0.000 0.812 112 A HN 0.372 nan 8.150 nan 0.000 0.450 113 L N -2.242 118.914 121.223 -0.111 0.000 2.948 113 L HA 0.368 4.706 4.340 -0.002 0.000 0.259 113 L C 1.081 177.949 176.870 -0.004 0.000 1.136 113 L CA 0.158 54.991 54.840 -0.012 0.000 0.959 113 L CB 0.206 42.349 42.059 0.139 0.000 1.370 113 L HN 0.243 nan 8.230 nan 0.000 0.552 114 A N 0.783 123.490 122.820 -0.190 0.000 2.287 114 A HA 0.427 4.745 4.320 -0.002 0.000 0.273 114 A C 0.225 177.803 177.584 -0.010 0.000 1.091 114 A CA -0.293 51.678 52.037 -0.111 0.000 0.817 114 A CB 0.300 19.076 19.000 -0.375 0.000 1.069 114 A HN 0.244 nan 8.150 nan 0.000 0.492 115 R N 1.163 121.656 120.500 -0.011 0.000 2.502 115 R HA 0.094 4.433 4.340 -0.002 0.000 0.292 115 R C -1.869 174.481 176.300 0.083 0.000 0.998 115 R CA -0.845 55.269 56.100 0.023 0.000 1.056 115 R CB 0.275 30.577 30.300 0.004 0.000 0.939 115 R HN 0.415 nan 8.270 nan 0.000 0.411 116 P HA -0.139 nan 4.420 nan 0.000 0.216 116 P C 0.031 177.457 177.300 0.209 0.000 1.150 116 P CA 1.466 64.679 63.100 0.189 0.000 0.837 116 P CB 0.195 31.945 31.700 0.082 0.000 0.786 117 R N -0.661 119.907 120.500 0.114 0.000 2.423 117 R HA 0.206 4.544 4.340 -0.002 0.000 0.248 117 R C 0.184 176.525 176.300 0.069 0.000 1.019 117 R CA -0.128 56.029 56.100 0.095 0.000 1.119 117 R CB -0.396 29.935 30.300 0.051 0.000 1.176 117 R HN 0.092 nan 8.270 nan 0.000 0.526 118 S N 0.538 116.260 115.700 0.037 0.000 2.593 118 S HA -0.063 4.406 4.470 -0.002 0.000 0.300 118 S C 1.128 175.702 174.600 -0.043 0.000 1.267 118 S CA 0.322 58.461 58.200 -0.102 0.000 1.065 118 S CB 0.705 63.650 63.200 -0.424 0.000 0.807 118 S HN 0.500 nan 8.310 nan 0.000 0.499 119 S N 1.168 116.843 115.700 -0.041 0.000 2.679 119 S HA 0.230 4.699 4.470 -0.002 0.000 0.258 119 S C -0.049 174.538 174.600 -0.022 0.000 1.068 119 S CA -0.392 57.803 58.200 -0.008 0.000 1.115 119 S CB 0.346 63.549 63.200 0.006 0.000 1.078 119 S HN 0.370 nan 8.310 nan 0.000 0.603 120 V N 3.187 123.074 119.914 -0.046 0.000 2.378 120 V HA 0.601 4.720 4.120 -0.002 0.000 0.288 120 V C -0.910 175.151 176.094 -0.055 0.000 1.016 120 V CA -0.707 61.568 62.300 -0.043 0.000 0.840 120 V CB 1.345 33.144 31.823 -0.041 0.000 0.994 120 V HN 0.488 nan 8.190 nan 0.000 0.431 121 L N 5.012 126.211 121.223 -0.041 0.000 2.282 121 L HA 0.889 5.228 4.340 -0.002 0.000 0.288 121 L C 0.500 177.345 176.870 -0.041 0.000 1.033 121 L CA 0.260 55.081 54.840 -0.031 0.000 0.807 121 L CB 1.324 43.383 42.059 -0.001 0.000 1.209 121 L HN 0.667 nan 8.230 nan 0.000 0.423 122 G N 5.129 113.902 108.800 -0.044 0.000 2.343 122 G HA2 0.540 4.499 3.960 -0.002 0.000 0.319 122 G HA3 0.540 4.499 3.960 -0.002 0.000 0.319 122 G C -1.684 173.177 174.900 -0.065 0.000 1.126 122 G CA -0.408 44.631 45.100 -0.102 0.000 0.889 122 G HN 0.626 nan 8.290 nan 0.000 0.457 123 L N 2.423 123.549 121.223 -0.160 0.000 2.376 123 L HA 0.701 5.039 4.340 -0.002 0.000 0.275 123 L C -1.526 175.229 176.870 -0.190 0.000 0.987 123 L CA -1.092 53.712 54.840 -0.060 0.000 0.828 123 L CB 1.251 43.300 42.059 -0.016 0.000 1.249 123 L HN 0.389 nan 8.230 nan 0.000 0.409 124 F N 4.476 124.480 119.950 0.089 0.000 2.361 124 F HA 0.705 5.231 4.527 -0.002 0.000 0.364 124 F C 0.966 176.818 175.800 0.086 0.000 1.120 124 F CA -0.151 57.927 58.000 0.129 0.000 1.102 124 F CB 1.514 40.622 39.000 0.180 0.000 1.183 124 F HN 0.722 nan 8.300 nan 0.000 0.476 125 G N 2.067 110.978 108.800 0.185 0.000 3.380 125 G HA2 0.204 4.162 3.960 -0.002 0.000 0.685 125 G HA3 0.204 4.162 3.960 -0.002 0.000 0.685 125 G C -0.120 174.827 174.900 0.078 0.000 1.136 125 G CA -0.501 44.675 45.100 0.127 0.000 1.011 125 G HN 1.061 nan 8.290 nan 0.000 0.471 126 A N 1.649 124.503 122.820 0.057 0.000 2.460 126 A HA 0.744 5.063 4.320 -0.002 0.000 0.258 126 A C 1.625 179.242 177.584 0.055 0.000 1.300 126 A CA 1.315 53.379 52.037 0.045 0.000 0.913 126 A CB -0.036 18.977 19.000 0.022 0.000 1.031 126 A HN 2.063 nan 8.150 nan 0.000 0.512 127 G N -1.358 107.482 108.800 0.066 0.000 2.489 127 G HA2 0.260 4.219 3.960 -0.002 0.000 0.271 127 G HA3 0.260 4.219 3.960 -0.002 0.000 0.271 127 G C 1.109 176.055 174.900 0.077 0.000 1.427 127 G CA 0.650 45.790 45.100 0.067 0.000 1.057 127 G HN 0.158 nan 8.290 nan 0.000 0.532 128 T N -1.465 113.138 114.554 0.081 0.000 2.720 128 T HA -0.218 4.131 4.350 -0.002 0.000 0.268 128 T C 2.255 177.021 174.700 0.110 0.000 1.037 128 T CA 2.497 64.650 62.100 0.088 0.000 1.144 128 T CB -0.383 68.539 68.868 0.090 0.000 0.864 128 T HN 0.558 nan 8.240 nan 0.000 0.444 129 Q N -0.570 119.303 119.800 0.122 0.000 2.016 129 Q HA -0.019 4.320 4.340 -0.002 0.000 0.200 129 Q C 2.497 178.618 176.000 0.202 0.000 0.978 129 Q CA 1.736 57.637 55.803 0.164 0.000 0.833 129 Q CB -0.736 28.070 28.738 0.113 0.000 0.895 129 Q HN 0.614 nan 8.270 nan 0.000 0.427 130 G N 0.211 109.080 108.800 0.114 0.000 2.418 130 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.217 130 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.217 130 G C 1.439 176.426 174.900 0.146 0.000 1.158 130 G CA 0.888 46.049 45.100 0.102 0.000 0.771 130 G HN 0.498 nan 8.290 nan 0.000 0.545 131 A N 0.720 123.612 122.820 0.119 0.000 1.898 131 A HA 0.020 4.339 4.320 -0.002 0.000 0.216 131 A C 2.166 179.816 177.584 0.109 0.000 1.181 131 A CA 2.141 54.237 52.037 0.098 0.000 0.620 131 A CB -0.380 18.663 19.000 0.073 0.000 0.819 131 A HN 0.400 nan 8.150 nan 0.000 0.442 132 E N -0.424 119.852 120.200 0.127 0.000 2.110 132 E HA -0.200 4.148 4.350 -0.002 0.000 0.193 132 E C 1.680 178.327 176.600 0.078 0.000 0.988 132 E CA 1.712 58.165 56.400 0.088 0.000 0.804 132 E CB -0.379 29.366 29.700 0.076 0.000 0.745 132 E HN 0.740 nan 8.360 nan 0.000 0.458 133 H N -0.580 118.531 119.070 0.069 0.000 2.353 133 H HA 0.050 4.605 4.556 -0.002 0.000 0.300 133 H C 1.821 177.199 175.328 0.084 0.000 1.090 133 H CA 1.736 57.837 56.048 0.088 0.000 1.327 133 H CB -0.370 29.458 29.762 0.110 0.000 1.383 133 H HN 0.308 nan 8.280 nan 0.000 0.508 134 A N 0.683 123.618 122.820 0.192 0.000 1.902 134 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 134 A C 2.533 180.171 177.584 0.089 0.000 1.181 134 A CA 1.640 53.752 52.037 0.125 0.000 0.623 134 A CB -1.085 17.970 19.000 0.092 0.000 0.818 134 A HN 0.476 nan 8.150 nan 0.000 0.443 135 A N -0.649 122.214 122.820 0.070 0.000 1.858 135 A HA -0.220 4.099 4.320 -0.002 0.000 0.216 135 A C 2.150 179.754 177.584 0.033 0.000 1.190 135 A CA 1.662 53.725 52.037 0.043 0.000 0.617 135 A CB -0.629 18.390 19.000 0.032 0.000 0.827 135 A HN 0.636 nan 8.150 nan 0.000 0.443 136 Q N -0.602 119.209 119.800 0.018 0.000 2.119 136 Q HA -0.041 4.297 4.340 -0.002 0.000 0.201 136 Q C 2.091 178.110 176.000 0.032 0.000 0.972 136 Q CA 1.201 57.001 55.803 -0.005 0.000 0.847 136 Q CB -0.283 28.423 28.738 -0.053 0.000 0.903 136 Q HN 0.676 nan 8.270 nan 0.000 0.433 137 L N 0.077 121.356 121.223 0.092 0.000 2.141 137 L HA -0.141 4.197 4.340 -0.002 0.000 0.209 137 L C 2.358 179.346 176.870 0.197 0.000 1.094 137 L CA 0.739 55.698 54.840 0.198 0.000 0.763 137 L CB -0.240 41.955 42.059 0.228 0.000 0.908 137 L HN 0.082 nan 8.230 nan 0.000 0.437 138 S N -0.234 115.536 115.700 0.116 0.000 2.423 138 S HA -0.098 4.370 4.470 -0.002 0.000 0.231 138 S C 2.081 176.713 174.600 0.054 0.000 1.014 138 S CA 1.067 59.320 58.200 0.089 0.000 0.965 138 S CB -0.115 63.120 63.200 0.058 0.000 0.785 138 S HN 0.501 nan 8.310 nan 0.000 0.495 139 A N 1.214 124.047 122.820 0.023 0.000 2.021 139 A HA 0.111 4.430 4.320 -0.002 0.000 0.216 139 A C 2.018 179.557 177.584 -0.074 0.000 1.163 139 A CA 1.039 53.063 52.037 -0.022 0.000 0.676 139 A CB -0.253 18.728 19.000 -0.032 0.000 0.818 139 A HN 0.330 nan 8.150 nan 0.000 0.453 140 R N -1.528 118.910 120.500 -0.104 0.000 2.140 140 R HA 0.233 4.572 4.340 -0.002 0.000 0.213 140 R C -0.661 175.317 176.300 -0.537 0.000 1.059 140 R CA 0.661 56.562 56.100 -0.330 0.000 1.000 140 R CB -0.276 29.783 30.300 -0.403 0.000 0.910 140 R HN 0.329 nan 8.270 nan 0.000 0.455 141 F N -0.761 119.168 119.950 -0.036 0.000 2.579 141 F HA 0.591 5.116 4.527 -0.002 0.000 0.324 141 F C 0.073 175.861 175.800 -0.021 0.000 1.058 141 F CA -1.298 56.683 58.000 -0.031 0.000 0.944 141 F CB 1.744 40.727 39.000 -0.028 0.000 1.245 141 F HN -0.090 nan 8.300 nan 0.000 0.477 142 A N 3.682 126.611 122.820 0.182 0.000 2.990 142 A HA 0.478 4.796 4.320 -0.002 0.000 0.282 142 A C -0.413 177.227 177.584 0.093 0.000 1.688 142 A CA -0.256 51.839 52.037 0.096 0.000 1.391 142 A CB -1.205 17.833 19.000 0.064 0.000 1.112 142 A HN 0.667 nan 8.150 nan 0.000 0.588 143 L N 0.940 122.218 121.223 0.090 0.000 2.371 143 L HA 0.243 4.581 4.340 -0.002 0.000 0.272 143 L C 1.010 177.900 176.870 0.034 0.000 1.124 143 L CA -0.092 54.784 54.840 0.060 0.000 0.816 143 L CB 1.058 43.154 42.059 0.062 0.000 1.129 143 L HN 0.706 nan 8.230 nan 0.000 0.448 144 E N 1.606 121.817 120.200 0.019 0.000 2.447 144 E HA 0.311 4.660 4.350 -0.002 0.000 0.204 144 E C -0.206 176.396 176.600 0.003 0.000 0.977 144 E CA -0.080 56.326 56.400 0.010 0.000 0.950 144 E CB 1.133 30.837 29.700 0.007 0.000 0.975 144 E HN 0.684 nan 8.360 nan 0.000 0.496 145 A N 1.079 123.899 122.820 -0.001 0.000 2.566 145 A HA 0.601 4.920 4.320 -0.002 0.000 0.297 145 A C -1.461 176.116 177.584 -0.012 0.000 1.059 145 A CA -0.625 51.407 52.037 -0.008 0.000 0.691 145 A CB 1.030 20.020 19.000 -0.016 0.000 1.282 145 A HN 0.080 nan 8.150 nan 0.000 0.401 146 I N 2.451 123.013 120.570 -0.014 0.000 2.389 146 I HA 0.360 4.529 4.170 -0.002 0.000 0.288 146 I C -0.856 175.237 176.117 -0.040 0.000 0.999 146 I CA -0.349 60.939 61.300 -0.020 0.000 1.129 146 I CB 1.560 39.557 38.000 -0.005 0.000 1.288 146 I HN 0.485 nan 8.210 nan 0.000 0.444 147 L N 7.180 128.363 121.223 -0.067 0.000 2.272 147 L HA 0.616 4.955 4.340 -0.002 0.000 0.289 147 L C -0.633 176.149 176.870 -0.146 0.000 1.032 147 L CA -0.844 53.938 54.840 -0.096 0.000 0.810 147 L CB 1.533 43.526 42.059 -0.110 0.000 1.205 147 L HN 0.272 nan 8.230 nan 0.000 0.422 148 V N 1.704 121.543 119.914 -0.126 0.000 2.604 148 V HA 0.371 4.489 4.120 -0.002 0.000 0.305 148 V C -0.961 175.058 176.094 -0.124 0.000 1.043 148 V CA -0.701 61.515 62.300 -0.141 0.000 0.888 148 V CB 1.895 33.674 31.823 -0.073 0.000 0.995 148 V HN 0.678 nan 8.190 nan 0.000 0.429 149 H N 2.916 121.799 119.070 -0.312 0.000 2.589 149 H HA 0.693 5.247 4.556 -0.002 0.000 0.335 149 H C -1.467 173.841 175.328 -0.034 0.000 1.019 149 H CA -0.338 55.601 56.048 -0.182 0.000 1.213 149 H CB 1.442 31.069 29.762 -0.224 0.000 1.472 149 H HN 0.694 nan 8.280 nan 0.000 0.508 150 D N 5.776 125.879 120.400 -0.495 0.000 2.613 150 D HA 0.163 4.802 4.640 -0.002 0.000 0.230 150 D C -2.209 173.874 176.300 -0.362 0.000 1.365 150 D CA -1.685 52.139 54.000 -0.293 0.000 0.976 150 D CB 2.207 42.969 40.800 -0.064 0.000 1.415 150 D HN 0.360 nan 8.370 nan 0.000 0.589 151 P HA 0.019 nan 4.420 nan 0.000 0.226 151 P C 0.508 177.563 177.300 -0.409 0.000 1.153 151 P CA 0.823 63.677 63.100 -0.410 0.000 0.777 151 P CB 0.143 31.595 31.700 -0.413 0.000 0.794 152 Y N -1.177 119.081 120.300 -0.069 0.000 2.462 152 Y HA 0.426 4.975 4.550 -0.002 0.000 0.253 152 Y C 1.399 177.281 175.900 -0.030 0.000 1.095 152 Y CA -0.451 57.630 58.100 -0.032 0.000 1.283 152 Y CB -0.389 38.063 38.460 -0.014 0.000 1.138 152 Y HN -0.200 nan 8.280 nan 0.000 0.522 153 A N 0.958 123.828 122.820 0.083 0.000 2.371 153 A HA 0.449 4.768 4.320 -0.002 0.000 0.257 153 A C 0.623 178.221 177.584 0.023 0.000 1.089 153 A CA -0.137 51.929 52.037 0.050 0.000 0.794 153 A CB -0.014 18.999 19.000 0.022 0.000 1.029 153 A HN 0.295 nan 8.150 nan 0.000 0.488 154 S N 1.959 117.675 115.700 0.026 0.000 2.652 154 S HA 0.451 4.920 4.470 -0.002 0.000 0.270 154 S C -1.952 172.653 174.600 0.008 0.000 1.243 154 S CA -0.902 57.308 58.200 0.016 0.000 0.999 154 S CB 0.534 63.747 63.200 0.021 0.000 0.973 154 S HN 0.431 nan 8.310 nan 0.000 0.544 155 P HA -0.087 nan 4.420 nan 0.000 0.216 155 P C 1.206 178.509 177.300 0.006 0.000 1.150 155 P CA 1.235 64.337 63.100 0.003 0.000 0.837 155 P CB -0.020 31.681 31.700 0.003 0.000 0.786 156 E N -0.634 119.571 120.200 0.009 0.000 2.097 156 E HA -0.178 4.171 4.350 -0.002 0.000 0.196 156 E C 1.885 178.493 176.600 0.013 0.000 1.000 156 E CA 0.966 57.373 56.400 0.011 0.000 0.804 156 E CB -0.480 29.228 29.700 0.013 0.000 0.740 156 E HN 0.196 nan 8.360 nan 0.000 0.454 157 I N 0.793 121.372 120.570 0.015 0.000 2.286 157 I HA -0.234 3.935 4.170 -0.002 0.000 0.248 157 I C 2.542 178.668 176.117 0.015 0.000 1.115 157 I CA 0.966 62.277 61.300 0.018 0.000 1.392 157 I CB -0.954 37.060 38.000 0.022 0.000 1.065 157 I HN 0.171 nan 8.210 nan 0.000 0.418 158 L N 1.027 122.255 121.223 0.008 0.000 2.027 158 L HA -0.149 4.189 4.340 -0.002 0.000 0.206 158 L C 2.448 179.322 176.870 0.006 0.000 1.074 158 L CA 1.602 56.444 54.840 0.003 0.000 0.745 158 L CB -0.399 41.657 42.059 -0.004 0.000 0.898 158 L HN 0.141 nan 8.230 nan 0.000 0.433 159 E N -0.533 119.671 120.200 0.007 0.000 2.118 159 E HA -0.245 4.104 4.350 -0.002 0.000 0.195 159 E C 2.259 178.865 176.600 0.011 0.000 0.992 159 E CA 1.407 57.812 56.400 0.007 0.000 0.804 159 E CB -0.101 29.604 29.700 0.007 0.000 0.741 159 E HN 0.478 nan 8.360 nan 0.000 0.458 160 R N 0.282 120.790 120.500 0.013 0.000 2.075 160 R HA -0.067 4.272 4.340 -0.002 0.000 0.232 160 R C 2.409 178.720 176.300 0.019 0.000 1.126 160 R CA 1.023 57.133 56.100 0.017 0.000 0.963 160 R CB -0.305 30.007 30.300 0.020 0.000 0.858 160 R HN 0.191 nan 8.270 nan 0.000 0.435 161 I N 0.282 120.864 120.570 0.020 0.000 2.127 161 I HA -0.221 3.948 4.170 -0.002 0.000 0.241 161 I C 2.591 178.719 176.117 0.020 0.000 1.075 161 I CA 1.624 62.938 61.300 0.023 0.000 1.334 161 I CB -0.758 37.257 38.000 0.024 0.000 1.040 161 I HN 0.327 nan 8.210 nan 0.000 0.405 162 G N 0.419 109.228 108.800 0.014 0.000 2.440 162 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.218 162 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.218 162 G C 1.774 176.682 174.900 0.012 0.000 1.154 162 G CA 0.946 46.053 45.100 0.012 0.000 0.767 162 G HN 0.289 nan 8.290 nan 0.000 0.552 163 R N 0.121 120.629 120.500 0.012 0.000 2.066 163 R HA 0.034 4.373 4.340 -0.002 0.000 0.232 163 R C 2.617 178.924 176.300 0.013 0.000 1.131 163 R CA 1.369 57.476 56.100 0.011 0.000 0.955 163 R CB -0.306 30.001 30.300 0.011 0.000 0.851 163 R HN 0.331 nan 8.270 nan 0.000 0.432 164 R N -0.460 120.050 120.500 0.016 0.000 2.096 164 R HA -0.121 4.217 4.340 -0.002 0.000 0.235 164 R C 1.834 178.144 176.300 0.018 0.000 1.127 164 R CA 1.869 57.980 56.100 0.018 0.000 0.968 164 R CB -0.246 30.067 30.300 0.022 0.000 0.861 164 R HN 0.348 nan 8.270 nan 0.000 0.440 165 C N -0.584 118.729 119.300 0.021 0.000 2.495 165 C HA 0.277 4.735 4.460 -0.002 0.000 0.275 165 C C 1.445 176.446 174.990 0.019 0.000 1.392 165 C CA 0.463 59.495 59.018 0.024 0.000 1.766 165 C CB -0.352 27.407 27.740 0.030 0.000 1.933 165 C HN 0.818 nan 8.230 nan 0.000 0.519 166 G N 0.802 109.611 108.800 0.015 0.000 2.198 166 G HA2 -0.191 3.767 3.960 -0.002 0.000 0.260 166 G HA3 -0.191 3.767 3.960 -0.002 0.000 0.260 166 G C -0.168 174.740 174.900 0.013 0.000 1.025 166 G CA 0.495 45.602 45.100 0.012 0.000 0.769 166 G HN 0.474 nan 8.290 nan 0.000 0.507 167 V N 0.163 120.085 119.914 0.015 0.000 2.638 167 V HA 0.521 4.639 4.120 -0.002 0.000 0.306 167 V C -2.106 173.993 176.094 0.009 0.000 1.052 167 V CA -1.908 60.401 62.300 0.014 0.000 0.885 167 V CB 2.375 34.210 31.823 0.020 0.000 0.999 167 V HN 0.093 nan 8.190 nan 0.000 0.424 168 P HA 0.270 nan 4.420 nan 0.000 0.263 168 P C -0.709 176.590 177.300 -0.002 0.000 1.195 168 P CA 0.382 63.482 63.100 0.001 0.000 0.762 168 P CB 0.482 32.182 31.700 -0.001 0.000 0.799 169 A N 4.358 127.176 122.820 -0.003 0.000 2.342 169 A HA 0.769 5.088 4.320 -0.002 0.000 0.323 169 A C 0.128 177.705 177.584 -0.012 0.000 1.125 169 A CA -0.617 51.416 52.037 -0.008 0.000 0.785 169 A CB 1.244 20.242 19.000 -0.004 0.000 1.221 169 A HN 0.656 nan 8.150 nan 0.000 0.463 173 A N 2.272 125.079 122.820 -0.022 0.000 2.462 173 A HA 0.603 4.922 4.320 -0.002 0.000 0.243 173 A C -1.326 176.210 177.584 -0.080 0.000 1.076 173 A CA -0.729 51.280 52.037 -0.046 0.000 0.773 173 A CB -0.411 18.573 19.000 -0.026 0.000 1.010 173 A HN 0.530 nan 8.150 nan 0.000 0.493 174 P HA -0.255 nan 4.420 nan 0.000 0.216 174 P C 1.581 178.956 177.300 0.125 0.000 1.154 174 P CA 2.591 65.772 63.100 0.135 0.000 0.865 174 P CB 0.155 31.945 31.700 0.149 0.000 0.789 175 A N -0.646 122.203 122.820 0.048 0.000 1.968 175 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 175 A C 1.926 179.505 177.584 -0.008 0.000 1.169 175 A CA 1.813 53.869 52.037 0.033 0.000 0.638 175 A CB -1.122 17.893 19.000 0.024 0.000 0.812 175 A HN 0.098 nan 8.150 nan 0.000 0.446 176 D N 0.076 120.462 120.400 -0.023 0.000 2.149 176 D HA -0.048 4.591 4.640 -0.002 0.000 0.201 176 D C 1.883 178.144 176.300 -0.065 0.000 0.972 176 D CA 0.852 54.828 54.000 -0.039 0.000 0.835 176 D CB -0.295 40.484 40.800 -0.036 0.000 0.966 176 D HN 0.510 nan 8.370 nan 0.000 0.476 177 I N 1.444 121.961 120.570 -0.089 0.000 2.127 177 I HA -0.275 3.894 4.170 -0.002 0.000 0.241 177 I C 2.530 178.565 176.117 -0.136 0.000 1.075 177 I CA 1.205 62.423 61.300 -0.138 0.000 1.334 177 I CB -0.303 37.536 38.000 -0.269 0.000 1.040 177 I HN -0.076 nan 8.210 nan 0.000 0.405 178 A N 0.726 123.446 122.820 -0.166 0.000 1.908 178 A HA -0.179 4.140 4.320 -0.002 0.000 0.218 178 A C 2.514 180.012 177.584 -0.142 0.000 1.181 178 A CA 1.958 53.827 52.037 -0.280 0.000 0.627 178 A CB -0.842 17.929 19.000 -0.381 0.000 0.818 178 A HN 0.464 nan 8.150 nan 0.000 0.445 179 A N -1.220 121.549 122.820 -0.084 0.000 1.969 179 A HA -0.141 4.177 4.320 -0.002 0.000 0.218 179 A C 2.065 179.620 177.584 -0.048 0.000 1.169 179 A CA 1.634 53.641 52.037 -0.050 0.000 0.635 179 A CB -0.316 18.665 19.000 -0.032 0.000 0.810 179 A HN 0.664 nan 8.150 nan 0.000 0.445 180 Q N -1.171 118.593 119.800 -0.059 0.000 2.378 180 Q HA 0.368 4.707 4.340 -0.002 0.000 0.229 180 Q C 0.695 176.663 176.000 -0.052 0.000 0.882 180 Q CA 0.216 55.989 55.803 -0.049 0.000 0.936 180 Q CB 0.238 28.947 28.738 -0.048 0.000 1.092 180 Q HN 0.559 nan 8.270 nan 0.000 0.535 181 A N 1.215 123.995 122.820 -0.067 0.000 2.401 181 A HA 0.058 4.376 4.320 -0.002 0.000 0.259 181 A C 0.151 177.706 177.584 -0.049 0.000 1.103 181 A CA -0.288 51.712 52.037 -0.062 0.000 0.789 181 A CB 0.350 19.307 19.000 -0.070 0.000 1.035 181 A HN 0.102 nan 8.150 nan 0.000 0.491 182 D N 1.024 121.393 120.400 -0.053 0.000 2.194 182 D HA 0.076 4.714 4.640 -0.002 0.000 0.204 182 D C 0.124 176.402 176.300 -0.038 0.000 0.964 182 D CA 1.492 55.459 54.000 -0.055 0.000 0.846 182 D CB 0.208 40.950 40.800 -0.096 0.000 0.962 182 D HN 0.549 nan 8.370 nan 0.000 0.490 183 I N 0.812 121.360 120.570 -0.038 0.000 2.569 183 I HA 0.183 4.352 4.170 -0.002 0.000 0.290 183 I C -0.921 175.230 176.117 0.056 0.000 1.088 183 I CA -0.725 60.605 61.300 0.049 0.000 1.047 183 I CB 3.127 41.102 38.000 -0.043 0.000 1.237 183 I HN -0.403 nan 8.210 nan 0.000 0.421 184 V N 6.685 126.654 119.914 0.091 0.000 2.495 184 V HA 0.504 4.623 4.120 -0.002 0.000 0.298 184 V C -0.331 175.855 176.094 0.154 0.000 1.031 184 V CA -0.705 61.655 62.300 0.099 0.000 0.871 184 V CB 2.247 34.102 31.823 0.054 0.000 0.988 184 V HN 0.389 nan 8.190 nan 0.000 0.432 185 V N 3.714 123.743 119.914 0.192 0.000 2.540 185 V HA 0.578 4.697 4.120 -0.002 0.000 0.302 185 V C 0.136 176.362 176.094 0.221 0.000 1.035 185 V CA -0.458 61.943 62.300 0.168 0.000 0.873 185 V CB 2.365 34.269 31.823 0.135 0.000 0.992 185 V HN 1.014 nan 8.190 nan 0.000 0.428 186 T N 1.550 116.192 114.554 0.146 0.000 2.772 186 T HA 0.750 5.099 4.350 -0.002 0.000 0.288 186 T C -0.121 174.608 174.700 0.049 0.000 0.994 186 T CA -0.258 61.939 62.100 0.161 0.000 0.951 186 T CB 1.532 70.438 68.868 0.063 0.000 0.933 186 T HN 0.935 nan 8.240 nan 0.000 0.447 187 A N 3.307 126.174 122.820 0.077 0.000 3.253 187 A HA 0.649 4.967 4.320 -0.002 0.000 0.290 187 A C 0.571 178.196 177.584 0.068 0.000 0.950 187 A CA -0.558 51.486 52.037 0.011 0.000 0.986 187 A CB -0.178 18.795 19.000 -0.046 0.000 1.104 187 A HN 1.132 nan 8.150 nan 0.000 0.481 188 T N -2.762 111.836 114.554 0.073 0.000 2.888 188 T HA 0.588 4.937 4.350 -0.002 0.000 0.288 188 T C 0.336 175.075 174.700 0.065 0.000 1.063 188 T CA -0.734 61.420 62.100 0.090 0.000 1.010 188 T CB 1.331 70.273 68.868 0.124 0.000 1.214 188 T HN 0.353 nan 8.240 nan 0.000 0.533 189 R N 0.290 120.831 120.500 0.068 0.000 2.466 189 R HA 0.464 4.803 4.340 -0.002 0.000 0.279 189 R C 0.269 176.597 176.300 0.045 0.000 0.976 189 R CA -0.489 55.642 56.100 0.053 0.000 1.081 189 R CB -0.652 29.677 30.300 0.049 0.000 1.215 189 R HN 0.376 nan 8.270 nan 0.000 0.546 190 S N 1.116 116.846 115.700 0.051 0.000 2.558 190 S HA -0.017 4.451 4.470 -0.002 0.000 0.288 190 S C 1.089 175.693 174.600 0.006 0.000 1.318 190 S CA 0.572 58.797 58.200 0.041 0.000 1.056 190 S CB 1.007 64.227 63.200 0.034 0.000 0.853 190 S HN 0.612 nan 8.310 nan 0.000 0.505 191 T N -0.949 113.613 114.554 0.014 0.000 3.057 191 T HA 0.122 4.470 4.350 -0.002 0.000 0.254 191 T C 0.721 175.409 174.700 -0.021 0.000 1.094 191 T CA 0.451 62.554 62.100 0.004 0.000 1.088 191 T CB -0.231 68.663 68.868 0.045 0.000 0.934 191 T HN 0.685 nan 8.240 nan 0.000 0.497 192 T N -0.720 113.814 114.554 -0.033 0.000 2.901 192 T HA 0.644 4.993 4.350 -0.002 0.000 0.293 192 T C -3.388 171.245 174.700 -0.113 0.000 1.084 192 T CA -2.437 59.626 62.100 -0.061 0.000 1.008 192 T CB 1.681 70.526 68.868 -0.038 0.000 1.170 192 T HN -0.220 nan 8.240 nan 0.000 0.509 193 P HA 0.208 nan 4.420 nan 0.000 0.266 193 P C 0.478 177.603 177.300 -0.291 0.000 1.195 193 P CA -0.209 62.723 63.100 -0.280 0.000 0.768 193 P CB 0.397 31.922 31.700 -0.292 0.000 0.838 194 L N 2.181 123.134 121.223 -0.451 0.000 2.375 194 L HA 0.133 4.472 4.340 -0.002 0.000 0.215 194 L C 0.647 177.370 176.870 -0.244 0.000 1.108 194 L CA 0.790 55.412 54.840 -0.363 0.000 0.830 194 L CB -0.377 41.339 42.059 -0.571 0.000 0.959 194 L HN 0.434 nan 8.230 nan 0.000 0.457 195 F N -3.006 116.775 119.950 -0.281 0.000 2.741 195 F HA 0.748 5.274 4.527 -0.002 0.000 0.313 195 F C -0.575 175.155 175.800 -0.117 0.000 1.153 195 F CA -1.862 56.037 58.000 -0.170 0.000 0.931 195 F CB 0.586 39.494 39.000 -0.154 0.000 1.335 195 F HN -0.339 nan 8.300 nan 0.000 0.460 196 A N 0.802 123.726 122.820 0.174 0.000 2.362 196 A HA 0.516 4.835 4.320 -0.002 0.000 0.276 196 A C 1.225 178.922 177.584 0.189 0.000 1.153 196 A CA 0.027 52.113 52.037 0.082 0.000 0.813 196 A CB 0.053 19.093 19.000 0.068 0.000 1.081 196 A HN 1.484 nan 8.150 nan 0.000 0.507 197 G N 1.399 110.236 108.800 0.061 0.000 2.479 197 G HA2 -0.175 3.783 3.960 -0.002 0.000 0.220 197 G HA3 -0.175 3.783 3.960 -0.002 0.000 0.220 197 G C 1.051 176.015 174.900 0.107 0.000 1.115 197 G CA 1.076 46.243 45.100 0.111 0.000 0.757 197 G HN 0.785 nan 8.290 nan 0.000 0.560 198 Q N 0.594 120.438 119.800 0.072 0.000 2.291 198 Q HA 0.254 4.593 4.340 -0.002 0.000 0.205 198 Q C 2.566 178.599 176.000 0.055 0.000 0.970 198 Q CA 1.187 57.020 55.803 0.050 0.000 0.876 198 Q CB -0.382 28.375 28.738 0.031 0.000 0.935 198 Q HN 0.427 nan 8.270 nan 0.000 0.455 199 A N 0.193 123.063 122.820 0.082 0.000 2.119 199 A HA 0.072 4.390 4.320 -0.002 0.000 0.216 199 A C 0.623 178.217 177.584 0.017 0.000 1.152 199 A CA -0.014 52.054 52.037 0.051 0.000 0.708 199 A CB -0.335 18.703 19.000 0.063 0.000 0.805 199 A HN 0.293 nan 8.150 nan 0.000 0.460 200 L N 0.859 122.105 121.223 0.040 0.000 2.490 200 L HA 0.045 4.384 4.340 -0.002 0.000 0.274 200 L C 1.130 177.996 176.870 -0.007 0.000 1.201 200 L CA -0.240 54.598 54.840 -0.004 0.000 0.869 200 L CB 0.267 42.356 42.059 0.051 0.000 1.123 200 L HN 0.338 nan 8.230 nan 0.000 0.484 201 R N 2.445 122.930 120.500 -0.026 0.000 2.543 201 R HA 0.281 4.620 4.340 -0.002 0.000 0.277 201 R C -0.154 176.147 176.300 0.001 0.000 1.074 201 R CA -0.407 55.685 56.100 -0.014 0.000 1.076 201 R CB 0.872 31.158 30.300 -0.022 0.000 0.993 201 R HN 0.750 nan 8.270 nan 0.000 0.459 202 A N 1.985 124.809 122.820 0.006 0.000 2.565 202 A HA 0.303 4.622 4.320 -0.002 0.000 0.237 202 A C 1.243 178.836 177.584 0.015 0.000 1.053 202 A CA 0.915 52.959 52.037 0.013 0.000 0.755 202 A CB -0.145 18.862 19.000 0.012 0.000 0.980 202 A HN 1.010 nan 8.150 nan 0.000 0.506 203 G N 0.655 109.470 108.800 0.025 0.000 2.217 203 G HA2 0.148 4.107 3.960 -0.002 0.000 0.246 203 G HA3 0.148 4.107 3.960 -0.002 0.000 0.246 203 G C 0.674 175.604 174.900 0.049 0.000 0.990 203 G CA 0.481 45.602 45.100 0.034 0.000 0.627 203 G HN 2.267 nan 8.290 nan 0.000 0.522 204 A N 0.017 122.861 122.820 0.041 0.000 2.483 204 A HA 0.575 4.894 4.320 -0.002 0.000 0.238 204 A C -0.158 177.491 177.584 0.109 0.000 1.070 204 A CA 0.583 52.651 52.037 0.051 0.000 0.770 204 A CB 0.276 19.284 19.000 0.013 0.000 1.008 204 A HN 1.496 nan 8.150 nan 0.000 0.497 205 F N 2.788 122.729 119.950 -0.014 0.000 2.436 205 F HA 0.584 5.110 4.527 -0.002 0.000 0.340 205 F C -0.640 175.185 175.800 0.042 0.000 1.113 205 F CA -0.664 57.345 58.000 0.014 0.000 1.022 205 F CB 1.610 40.602 39.000 -0.013 0.000 1.128 205 F HN 0.295 nan 8.300 nan 0.000 0.466 206 V N 5.370 124.860 119.914 -0.707 0.000 2.444 206 V HA 0.538 4.656 4.120 -0.002 0.000 0.294 206 V C 0.160 175.890 176.094 -0.608 0.000 1.022 206 V CA -0.713 61.346 62.300 -0.403 0.000 0.850 206 V CB 1.431 33.181 31.823 -0.120 0.000 0.992 206 V HN 1.006 nan 8.190 nan 0.000 0.426 207 G N 3.534 112.170 108.800 -0.274 0.000 2.607 207 G HA2 0.574 4.533 3.960 -0.002 0.000 0.332 207 G HA3 0.574 4.533 3.960 -0.002 0.000 0.332 207 G C 0.094 174.996 174.900 0.004 0.000 1.046 207 G CA -0.132 44.976 45.100 0.013 0.000 1.099 207 G HN 1.019 nan 8.290 nan 0.000 0.451 208 A N 3.491 126.259 122.820 -0.088 0.000 2.391 208 A HA 0.557 4.876 4.320 -0.002 0.000 0.316 208 A C 0.829 178.341 177.584 -0.120 0.000 1.381 208 A CA -0.477 51.503 52.037 -0.095 0.000 0.998 208 A CB 0.180 19.104 19.000 -0.127 0.000 1.147 208 A HN 0.545 nan 8.150 nan 0.000 0.545 209 I N 2.460 122.981 120.570 -0.083 0.000 3.790 209 I HA 0.070 4.239 4.170 -0.002 0.000 0.305 209 I C 2.172 178.256 176.117 -0.055 0.000 1.253 209 I CA 1.265 62.517 61.300 -0.079 0.000 1.355 209 I CB -1.306 36.615 38.000 -0.131 0.000 1.137 209 I HN 0.609 nan 8.210 nan 0.000 0.435 210 G N 0.453 109.226 108.800 -0.044 0.000 2.403 210 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.216 210 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.216 210 G C 0.966 175.861 174.900 -0.007 0.000 1.154 210 G CA 0.545 45.639 45.100 -0.010 0.000 0.784 210 G HN 0.379 nan 8.290 nan 0.000 0.538 211 S N -0.075 115.602 115.700 -0.039 0.000 2.480 211 S HA 0.466 4.935 4.470 -0.002 0.000 0.286 211 S C 0.629 175.199 174.600 -0.049 0.000 1.180 211 S CA 0.210 58.380 58.200 -0.049 0.000 1.075 211 S CB 1.353 64.503 63.200 -0.083 0.000 0.996 211 S HN 0.436 nan 8.310 nan 0.000 0.487 212 S N 4.526 120.207 115.700 -0.032 0.000 3.021 212 S HA 0.391 4.860 4.470 -0.002 0.000 0.252 212 S C -0.405 174.174 174.600 -0.035 0.000 0.996 212 S CA -0.607 57.580 58.200 -0.023 0.000 1.084 212 S CB -0.499 62.712 63.200 0.019 0.000 1.021 212 S HN 0.580 nan 8.310 nan 0.000 0.566 213 L N 2.060 123.218 121.223 -0.108 0.000 2.325 213 L HA 0.532 4.871 4.340 -0.002 0.000 0.278 213 L C -1.775 174.957 176.870 -0.229 0.000 1.023 213 L CA -2.605 52.117 54.840 -0.197 0.000 0.811 213 L CB 2.039 43.846 42.059 -0.420 0.000 1.249 213 L HN -0.085 nan 8.230 nan 0.000 0.431 214 P HA -0.100 nan 4.420 nan 0.000 0.234 214 P C 0.479 177.763 177.300 -0.026 0.000 1.167 214 P CA 1.089 64.160 63.100 -0.049 0.000 0.763 214 P CB -0.131 31.583 31.700 0.023 0.000 0.835 215 H N -2.781 116.282 119.070 -0.011 0.000 2.652 215 H HA 0.280 4.835 4.556 -0.002 0.000 0.274 215 H C 0.289 175.606 175.328 -0.017 0.000 1.021 215 H CA -0.293 55.747 56.048 -0.014 0.000 1.187 215 H CB -0.673 29.083 29.762 -0.009 0.000 1.505 215 H HN -0.085 nan 8.280 nan 0.000 0.530 216 T N -0.216 114.176 114.554 -0.271 0.000 2.885 216 T HA 0.645 4.993 4.350 -0.002 0.000 0.285 216 T C -0.304 174.324 174.700 -0.119 0.000 1.019 216 T CA -1.225 60.782 62.100 -0.155 0.000 1.010 216 T CB 2.684 71.441 68.868 -0.185 0.000 1.022 216 T HN 0.607 nan 8.240 nan 0.000 0.466 217 R N 1.295 121.737 120.500 -0.097 0.000 2.604 217 R HA 0.521 4.860 4.340 -0.002 0.000 0.281 217 R C -0.440 175.777 176.300 -0.139 0.000 1.020 217 R CA -0.879 55.152 56.100 -0.115 0.000 0.899 217 R CB 1.704 31.937 30.300 -0.111 0.000 1.205 217 R HN 0.675 nan 8.270 nan 0.000 0.450 218 E N 1.682 121.782 120.200 -0.166 0.000 2.364 218 E HA 0.194 4.543 4.350 -0.002 0.000 0.196 218 E C 0.094 176.476 176.600 -0.364 0.000 0.990 218 E CA 0.267 56.533 56.400 -0.222 0.000 0.886 218 E CB 0.405 29.999 29.700 -0.176 0.000 0.866 218 E HN 0.409 nan 8.360 nan 0.000 0.493 219 L N 1.717 122.749 121.223 -0.318 0.000 2.322 219 L HA 0.307 4.646 4.340 -0.002 0.000 0.269 219 L C -0.249 176.443 176.870 -0.297 0.000 1.012 219 L CA -1.214 53.386 54.840 -0.399 0.000 0.815 219 L CB 1.250 43.144 42.059 -0.276 0.000 1.295 219 L HN -0.022 nan 8.230 nan 0.000 0.438 220 D N -1.434 118.783 120.400 -0.306 0.000 2.385 220 D HA 0.131 4.770 4.640 -0.002 0.000 0.254 220 D C 0.206 176.429 176.300 -0.128 0.000 1.053 220 D CA -0.568 53.316 54.000 -0.193 0.000 0.992 220 D CB 0.875 41.567 40.800 -0.180 0.000 1.145 220 D HN 0.339 nan 8.370 nan 0.000 0.523 221 D N -0.639 119.706 120.400 -0.091 0.000 2.149 221 D HA -0.171 4.468 4.640 -0.002 0.000 0.198 221 D C 1.513 177.783 176.300 -0.049 0.000 0.990 221 D CA 1.221 55.183 54.000 -0.063 0.000 0.839 221 D CB -0.030 40.741 40.800 -0.048 0.000 0.948 221 D HN 0.586 nan 8.370 nan 0.000 0.460 222 E N 0.655 120.828 120.200 -0.046 0.000 2.085 222 E HA -0.131 4.218 4.350 -0.002 0.000 0.194 222 E C 1.865 178.454 176.600 -0.017 0.000 0.994 222 E CA 1.406 57.791 56.400 -0.025 0.000 0.801 222 E CB -0.385 29.307 29.700 -0.015 0.000 0.743 222 E HN 0.187 nan 8.360 nan 0.000 0.453 223 A N 0.420 123.221 122.820 -0.031 0.000 1.883 223 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 223 A C 2.349 179.922 177.584 -0.019 0.000 1.186 223 A CA 1.680 53.710 52.037 -0.011 0.000 0.624 223 A CB -0.859 18.117 19.000 -0.040 0.000 0.822 223 A HN 0.344 nan 8.150 nan 0.000 0.444 224 L N -1.383 119.817 121.223 -0.039 0.000 2.083 224 L HA -0.168 4.171 4.340 -0.002 0.000 0.209 224 L C 2.804 179.663 176.870 -0.017 0.000 1.083 224 L CA 1.679 56.499 54.840 -0.032 0.000 0.752 224 L CB -0.467 41.566 42.059 -0.043 0.000 0.899 224 L HN 0.442 nan 8.230 nan 0.000 0.433 225 R N 0.361 120.851 120.500 -0.016 0.000 2.073 225 R HA -0.141 4.198 4.340 -0.002 0.000 0.234 225 R C 2.494 178.794 176.300 -0.000 0.000 1.134 225 R CA 1.405 57.500 56.100 -0.008 0.000 0.952 225 R CB -0.047 30.247 30.300 -0.009 0.000 0.850 225 R HN 0.255 nan 8.270 nan 0.000 0.433 226 R N 0.168 120.670 120.500 0.004 0.000 2.115 226 R HA 0.023 4.362 4.340 -0.002 0.000 0.230 226 R C 0.682 176.990 176.300 0.014 0.000 1.111 226 R CA 0.642 56.749 56.100 0.011 0.000 0.976 226 R CB -0.216 30.095 30.300 0.018 0.000 0.870 226 R HN 0.148 nan 8.270 nan 0.000 0.445 227 A N 1.226 124.053 122.820 0.010 0.000 2.477 227 A HA 0.037 4.355 4.320 -0.002 0.000 0.246 227 A C 1.060 178.654 177.584 0.018 0.000 1.078 227 A CA -0.163 51.883 52.037 0.013 0.000 0.770 227 A CB 0.562 19.564 19.000 0.004 0.000 1.011 227 A HN 0.177 nan 8.150 nan 0.000 0.494 228 R N 1.538 122.054 120.500 0.027 0.000 2.090 228 R HA 0.188 4.527 4.340 -0.002 0.000 0.228 228 R C 0.448 176.768 176.300 0.033 0.000 1.110 228 R CA 1.892 58.010 56.100 0.030 0.000 0.973 228 R CB -0.142 30.181 30.300 0.037 0.000 0.869 228 R HN 1.020 nan 8.270 nan 0.000 0.440 229 A N -0.822 122.021 122.820 0.039 0.000 2.549 229 A HA 0.615 4.934 4.320 -0.002 0.000 0.297 229 A C -1.651 175.960 177.584 0.045 0.000 1.061 229 A CA -0.742 51.322 52.037 0.046 0.000 0.690 229 A CB 2.120 21.158 19.000 0.063 0.000 1.287 229 A HN -0.024 nan 8.150 nan 0.000 0.402 230 V N 2.296 122.235 119.914 0.042 0.000 2.350 230 V HA 0.430 4.549 4.120 -0.002 0.000 0.285 230 V C -0.369 175.765 176.094 0.068 0.000 1.014 230 V CA -0.515 61.806 62.300 0.035 0.000 0.831 230 V CB 1.334 33.160 31.823 0.005 0.000 1.000 230 V HN 0.686 nan 8.190 nan 0.000 0.433 231 V N 6.253 126.240 119.914 0.121 0.000 2.439 231 V HA 0.629 4.748 4.120 -0.002 0.000 0.282 231 V C 0.028 176.239 176.094 0.195 0.000 1.039 231 V CA -0.384 62.026 62.300 0.184 0.000 0.913 231 V CB 1.833 33.818 31.823 0.270 0.000 0.983 231 V HN 0.745 nan 8.190 nan 0.000 0.460 232 V N 1.598 121.610 119.914 0.163 0.000 3.001 232 V HA 0.588 4.707 4.120 -0.002 0.000 0.314 232 V C 0.616 176.833 176.094 0.205 0.000 1.099 232 V CA -0.581 61.793 62.300 0.124 0.000 0.989 232 V CB 1.936 33.805 31.823 0.076 0.000 1.040 232 V HN 0.727 nan 8.190 nan 0.000 0.434 233 E N 1.125 121.455 120.200 0.215 0.000 2.106 233 E HA 0.022 4.370 4.350 -0.002 0.000 0.192 233 E C -0.304 176.584 176.600 0.480 0.000 0.984 233 E CA 1.918 58.506 56.400 0.313 0.000 0.806 233 E CB 0.234 30.139 29.700 0.342 0.000 0.750 233 E HN 0.723 nan 8.360 nan 0.000 0.458 234 W N 0.108 121.510 121.300 0.169 0.000 3.651 234 W HA 0.282 4.940 4.660 -0.002 0.000 0.322 234 W C 0.179 176.784 176.519 0.143 0.000 1.132 234 W CA -1.466 56.001 57.345 0.204 0.000 1.277 234 W CB 0.361 29.893 29.460 0.120 0.000 1.249 234 W HN -0.285 nan 8.180 nan 0.000 0.448 235 R N 2.036 122.655 120.500 0.200 0.000 2.091 235 R HA -0.230 4.109 4.340 -0.002 0.000 0.238 235 R C 1.859 178.008 176.300 -0.253 0.000 1.136 235 R CA 2.450 58.544 56.100 -0.010 0.000 0.959 235 R CB -0.035 30.295 30.300 0.050 0.000 0.856 235 R HN 0.733 nan 8.270 nan 0.000 0.437 236 E N 0.063 119.899 120.200 -0.607 0.000 2.085 236 E HA -0.300 4.049 4.350 -0.002 0.000 0.194 236 E C 1.991 178.194 176.600 -0.662 0.000 0.994 236 E CA 1.758 57.729 56.400 -0.714 0.000 0.801 236 E CB -0.071 29.019 29.700 -1.017 0.000 0.743 236 E HN 0.466 nan 8.360 nan 0.000 0.453 237 Q N -0.491 118.832 119.800 -0.795 0.000 2.061 237 Q HA -0.077 4.262 4.340 -0.002 0.000 0.195 237 Q C 2.074 177.970 176.000 -0.173 0.000 0.967 237 Q CA 1.800 57.374 55.803 -0.382 0.000 0.829 237 Q CB 0.045 28.677 28.738 -0.177 0.000 0.900 237 Q HN 0.283 nan 8.270 nan 0.000 0.450 238 T N 1.411 115.900 114.554 -0.109 0.000 2.720 238 T HA -0.130 4.218 4.350 -0.002 0.000 0.268 238 T C 1.541 176.198 174.700 -0.072 0.000 1.037 238 T CA 0.993 63.060 62.100 -0.054 0.000 1.144 238 T CB -0.118 68.742 68.868 -0.014 0.000 0.864 238 T HN 0.137 nan 8.240 nan 0.000 0.444 239 L N 0.894 122.063 121.223 -0.089 0.000 2.465 239 L HA 0.146 4.485 4.340 -0.002 0.000 0.224 239 L C 2.486 179.311 176.870 -0.075 0.000 1.145 239 L CA 0.928 55.723 54.840 -0.074 0.000 0.834 239 L CB -0.591 41.426 42.059 -0.070 0.000 0.944 239 L HN 0.215 nan 8.230 nan 0.000 0.451 240 S N -1.357 114.288 115.700 -0.091 0.000 2.441 240 S HA 0.003 4.472 4.470 -0.002 0.000 0.224 240 S C 1.830 176.398 174.600 -0.053 0.000 1.043 240 S CA 0.422 58.577 58.200 -0.075 0.000 0.948 240 S CB 0.174 63.315 63.200 -0.098 0.000 0.810 240 S HN 0.468 nan 8.310 nan 0.000 0.504 241 E N 0.637 120.804 120.200 -0.054 0.000 2.166 241 E HA 0.260 4.608 4.350 -0.002 0.000 0.192 241 E C 0.530 177.100 176.600 -0.050 0.000 0.967 241 E CA 0.345 56.721 56.400 -0.038 0.000 0.840 241 E CB 0.150 29.835 29.700 -0.026 0.000 0.795 241 E HN 0.482 nan 8.360 nan 0.000 0.470 242 A N 1.061 123.846 122.820 -0.058 0.000 2.376 242 A HA 0.333 4.652 4.320 -0.002 0.000 0.298 242 A C 1.215 178.754 177.584 -0.074 0.000 1.271 242 A CA 0.287 52.281 52.037 -0.072 0.000 0.926 242 A CB 0.314 19.267 19.000 -0.078 0.000 1.141 242 A HN 0.276 nan 8.150 nan 0.000 0.539 243 G N 1.358 110.105 108.800 -0.088 0.000 2.450 243 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.220 243 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.220 243 G C 0.941 175.796 174.900 -0.075 0.000 1.130 243 G CA 1.083 46.136 45.100 -0.079 0.000 0.760 243 G HN 0.759 nan 8.290 nan 0.000 0.557 244 D N 0.093 120.439 120.400 -0.090 0.000 2.228 244 D HA -0.075 4.564 4.640 -0.002 0.000 0.203 244 D C 2.379 178.633 176.300 -0.078 0.000 0.988 244 D CA 0.791 54.734 54.000 -0.095 0.000 0.864 244 D CB 0.155 40.889 40.800 -0.111 0.000 0.928 244 D HN 0.375 nan 8.370 nan 0.000 0.469 245 L N -0.485 120.697 121.223 -0.068 0.000 2.362 245 L HA 0.002 4.341 4.340 -0.002 0.000 0.204 245 L C 2.484 179.327 176.870 -0.045 0.000 1.060 245 L CA 0.111 54.919 54.840 -0.055 0.000 0.827 245 L CB -0.283 41.744 42.059 -0.053 0.000 1.027 245 L HN -0.191 nan 8.230 nan 0.000 0.474 246 V N 1.048 120.935 119.914 -0.044 0.000 2.324 246 V HA -0.275 3.844 4.120 -0.002 0.000 0.250 246 V C 2.123 178.200 176.094 -0.028 0.000 1.060 246 V CA 1.784 64.064 62.300 -0.033 0.000 1.042 246 V CB -0.424 31.382 31.823 -0.028 0.000 0.650 246 V HN 0.366 nan 8.190 nan 0.000 0.450 247 L N -0.093 121.110 121.223 -0.033 0.000 2.592 247 L HA 0.349 4.688 4.340 -0.002 0.000 0.227 247 L C 1.224 178.074 176.870 -0.034 0.000 1.127 247 L CA -0.097 54.726 54.840 -0.029 0.000 0.884 247 L CB -0.442 41.600 42.059 -0.029 0.000 1.065 247 L HN 0.230 nan 8.230 nan 0.000 0.457 248 A N 1.043 123.841 122.820 -0.038 0.000 2.511 248 A HA 0.501 4.820 4.320 -0.002 0.000 0.242 248 A C 0.703 178.270 177.584 -0.028 0.000 1.069 248 A CA 0.066 52.081 52.037 -0.037 0.000 0.763 248 A CB 0.150 19.128 19.000 -0.037 0.000 1.001 248 A HN 0.272 nan 8.150 nan 0.000 0.498 249 A N 3.791 126.595 122.820 -0.027 0.000 2.386 249 A HA 0.548 4.867 4.320 -0.002 0.000 0.248 249 A C -1.303 176.270 177.584 -0.018 0.000 1.082 249 A CA -1.146 50.878 52.037 -0.021 0.000 0.789 249 A CB -0.197 18.791 19.000 -0.020 0.000 1.025 249 A HN 0.609 nan 8.150 nan 0.000 0.490 250 P HA -0.150 nan 4.420 nan 0.000 0.218 250 P C 0.938 178.231 177.300 -0.011 0.000 1.148 250 P CA 1.157 64.250 63.100 -0.012 0.000 0.822 250 P CB 0.136 31.830 31.700 -0.010 0.000 0.784 251 D N -0.393 120.001 120.400 -0.011 0.000 2.263 251 D HA -0.199 4.440 4.640 -0.002 0.000 0.193 251 D C 1.578 177.872 176.300 -0.010 0.000 1.013 251 D CA 2.107 56.101 54.000 -0.010 0.000 0.892 251 D CB -0.458 40.334 40.800 -0.012 0.000 0.909 251 D HN 0.232 nan 8.370 nan 0.000 0.449 252 T N -3.516 111.030 114.554 -0.014 0.000 3.085 252 T HA 0.166 4.515 4.350 -0.002 0.000 0.263 252 T C 1.648 176.342 174.700 -0.009 0.000 1.127 252 T CA 1.072 63.163 62.100 -0.014 0.000 1.103 252 T CB -0.183 68.673 68.868 -0.021 0.000 0.921 252 T HN 0.258 nan 8.240 nan 0.000 0.510 253 G N 1.152 109.948 108.800 -0.007 0.000 2.249 253 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.273 253 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.273 253 G C 0.498 175.396 174.900 -0.003 0.000 1.036 253 G CA 0.434 45.532 45.100 -0.003 0.000 0.824 253 G HN 0.593 nan 8.290 nan 0.000 0.504 254 L N -0.003 121.216 121.223 -0.007 0.000 2.046 254 L HA 0.082 4.421 4.340 -0.002 0.000 0.208 254 L C 2.263 179.131 176.870 -0.003 0.000 1.077 254 L CA 2.787 57.622 54.840 -0.008 0.000 0.747 254 L CB -0.461 41.588 42.059 -0.016 0.000 0.896 254 L HN 0.228 nan 8.230 nan 0.000 0.432 255 D N 0.143 120.541 120.400 -0.003 0.000 2.127 255 D HA -0.237 4.402 4.640 -0.002 0.000 0.190 255 D C 2.082 178.386 176.300 0.007 0.000 1.000 255 D CA 1.968 55.968 54.000 0.000 0.000 0.839 255 D CB -0.245 40.554 40.800 -0.001 0.000 0.955 255 D HN 0.499 nan 8.370 nan 0.000 0.446 256 A N 0.348 123.173 122.820 0.008 0.000 2.119 256 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 256 A C 1.695 179.289 177.584 0.017 0.000 1.153 256 A CA 1.382 53.426 52.037 0.012 0.000 0.692 256 A CB -0.312 18.694 19.000 0.010 0.000 0.799 256 A HN 0.429 nan 8.150 nan 0.000 0.458 257 K N -0.935 119.474 120.400 0.016 0.000 2.358 257 K HA 0.344 4.663 4.320 -0.002 0.000 0.197 257 K C -0.440 176.178 176.600 0.029 0.000 1.025 257 K CA -0.158 56.142 56.287 0.022 0.000 1.104 257 K CB 0.139 32.650 32.500 0.018 0.000 0.855 257 K HN 0.070 nan 8.250 nan 0.000 0.531 258 V N 2.938 122.869 119.914 0.028 0.000 2.555 258 V HA 0.141 4.260 4.120 -0.002 0.000 0.286 258 V C 0.149 176.275 176.094 0.053 0.000 1.044 258 V CA -0.547 61.776 62.300 0.037 0.000 1.026 258 V CB 0.968 32.809 31.823 0.030 0.000 0.981 258 V HN 0.257 nan 8.190 nan 0.000 0.480 259 V N 1.802 121.758 119.914 0.070 0.000 3.007 259 V HA 0.661 4.780 4.120 -0.002 0.000 0.311 259 V C -0.605 175.554 176.094 0.108 0.000 1.120 259 V CA -0.985 61.363 62.300 0.081 0.000 0.980 259 V CB 2.029 33.894 31.823 0.071 0.000 1.033 259 V HN 0.777 nan 8.190 nan 0.000 0.429 260 E N 1.120 121.393 120.200 0.122 0.000 2.266 260 E HA 0.337 4.685 4.350 -0.002 0.000 0.277 260 E C 0.470 177.139 176.600 0.116 0.000 1.018 260 E CA -0.676 55.823 56.400 0.164 0.000 0.840 260 E CB 1.950 31.788 29.700 0.231 0.000 1.082 260 E HN 0.764 nan 8.360 nan 0.000 0.395 261 L N 4.143 125.418 121.223 0.087 0.000 2.043 261 L HA -0.231 4.107 4.340 -0.002 0.000 0.212 261 L C 1.959 178.766 176.870 -0.105 0.000 1.075 261 L CA 2.494 57.283 54.840 -0.086 0.000 0.752 261 L CB -0.627 41.243 42.059 -0.316 0.000 0.891 261 L HN 0.741 nan 8.230 nan 0.000 0.432 262 A N -0.946 121.913 122.820 0.064 0.000 1.908 262 A HA -0.237 4.081 4.320 -0.002 0.000 0.218 262 A C 2.006 179.621 177.584 0.052 0.000 1.181 262 A CA 1.978 54.097 52.037 0.136 0.000 0.627 262 A CB -0.796 18.398 19.000 0.325 0.000 0.818 262 A HN 0.571 nan 8.150 nan 0.000 0.445 263 D N -0.310 120.127 120.400 0.062 0.000 2.144 263 D HA -0.079 4.560 4.640 -0.002 0.000 0.200 263 D C 2.117 178.428 176.300 0.020 0.000 0.978 263 D CA 1.315 55.339 54.000 0.040 0.000 0.833 263 D CB -0.406 40.424 40.800 0.051 0.000 0.961 263 D HN 0.238 nan 8.370 nan 0.000 0.470 264 V N 1.547 121.467 119.914 0.009 0.000 2.255 264 V HA -0.238 3.881 4.120 -0.002 0.000 0.247 264 V C 2.680 178.760 176.094 -0.024 0.000 1.051 264 V CA 1.310 63.607 62.300 -0.005 0.000 1.018 264 V CB -0.554 31.261 31.823 -0.014 0.000 0.641 264 V HN 0.200 nan 8.190 nan 0.000 0.445 265 L N 0.134 121.311 121.223 -0.077 0.000 2.141 265 L HA -0.089 4.250 4.340 -0.002 0.000 0.209 265 L C 2.474 179.322 176.870 -0.037 0.000 1.094 265 L CA 1.363 56.134 54.840 -0.115 0.000 0.763 265 L CB -0.727 41.102 42.059 -0.384 0.000 0.908 265 L HN 0.370 nan 8.230 nan 0.000 0.437 266 A N -0.122 122.685 122.820 -0.020 0.000 2.235 266 A HA 0.228 4.546 4.320 -0.002 0.000 0.208 266 A C 1.754 179.358 177.584 0.033 0.000 1.172 266 A CA 0.714 52.764 52.037 0.022 0.000 0.786 266 A CB -0.590 18.422 19.000 0.020 0.000 0.804 266 A HN 0.519 nan 8.150 nan 0.000 0.479 267 G N -0.563 108.254 108.800 0.029 0.000 2.198 267 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.260 267 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.260 267 G C 0.855 175.769 174.900 0.023 0.000 1.025 267 G CA 0.695 45.812 45.100 0.027 0.000 0.769 267 G HN 0.588 nan 8.290 nan 0.000 0.507 268 R N -0.587 119.926 120.500 0.023 0.000 2.237 268 R HA 0.393 4.731 4.340 -0.002 0.000 0.195 268 R C 2.865 179.180 176.300 0.025 0.000 0.956 268 R CA 0.967 57.081 56.100 0.022 0.000 1.029 268 R CB 0.019 30.332 30.300 0.022 0.000 0.972 268 R HN 0.460 nan 8.270 nan 0.000 0.493 269 A N 1.246 124.083 122.820 0.027 0.000 1.975 269 A HA 0.240 4.558 4.320 -0.002 0.000 0.215 269 A C 1.370 178.973 177.584 0.031 0.000 1.170 269 A CA 0.674 52.730 52.037 0.032 0.000 0.656 269 A CB -0.053 18.970 19.000 0.038 0.000 0.821 269 A HN 0.253 nan 8.150 nan 0.000 0.449 270 A N -1.263 121.575 122.820 0.029 0.000 2.511 270 A HA -0.056 4.262 4.320 -0.002 0.000 0.297 270 A C 1.567 179.172 177.584 0.035 0.000 1.476 270 A CA 1.337 53.391 52.037 0.029 0.000 0.757 270 A CB -1.919 17.096 19.000 0.025 0.000 1.072 270 A HN 1.811 nan 8.150 nan 0.000 0.413 271 A N -0.035 122.811 122.820 0.043 0.000 1.933 271 A HA 0.005 4.324 4.320 -0.002 0.000 0.218 271 A C 1.454 179.071 177.584 0.054 0.000 1.175 271 A CA 1.564 53.633 52.037 0.052 0.000 0.628 271 A CB -0.107 18.934 19.000 0.068 0.000 0.814 271 A HN 0.932 nan 8.150 nan 0.000 0.444 272 R N 0.830 121.363 120.500 0.054 0.000 2.242 272 R HA 0.197 4.536 4.340 -0.002 0.000 0.334 272 R C 0.112 176.436 176.300 0.040 0.000 1.071 272 R CA -0.061 56.071 56.100 0.053 0.000 0.922 272 R CB 0.234 30.569 30.300 0.057 0.000 1.023 272 R HN 0.539 nan 8.270 nan 0.000 0.458 273 Q N 2.396 122.218 119.800 0.036 0.000 2.319 273 Q HA 0.234 4.573 4.340 -0.002 0.000 0.202 273 Q C -0.361 175.654 176.000 0.025 0.000 0.896 273 Q CA 0.228 56.048 55.803 0.028 0.000 0.942 273 Q CB 1.143 29.897 28.738 0.026 0.000 1.083 273 Q HN 0.635 nan 8.270 nan 0.000 0.510 274 A N 0.021 122.858 122.820 0.028 0.000 2.590 274 A HA 0.248 4.566 4.320 -0.002 0.000 0.294 274 A C -0.965 176.636 177.584 0.028 0.000 1.046 274 A CA -0.674 51.378 52.037 0.025 0.000 0.684 274 A CB 0.751 19.764 19.000 0.022 0.000 1.279 274 A HN -0.076 nan 8.150 nan 0.000 0.415 275 D N 0.733 121.148 120.400 0.024 0.000 2.178 275 D HA -0.127 4.511 4.640 -0.002 0.000 0.201 275 D C 1.759 178.074 176.300 0.026 0.000 0.980 275 D CA 1.715 55.730 54.000 0.025 0.000 0.842 275 D CB 0.150 40.961 40.800 0.020 0.000 0.948 275 D HN 0.745 nan 8.370 nan 0.000 0.472 276 E N 0.959 121.173 120.200 0.023 0.000 2.418 276 E HA -0.104 4.245 4.350 -0.002 0.000 0.197 276 E C -0.159 176.457 176.600 0.027 0.000 1.026 276 E CA 0.305 56.718 56.400 0.022 0.000 0.862 276 E CB -0.329 29.381 29.700 0.018 0.000 0.799 276 E HN 0.135 nan 8.360 nan 0.000 0.518 277 D N 1.597 122.017 120.400 0.033 0.000 2.455 277 D HA 0.159 4.798 4.640 -0.002 0.000 0.241 277 D C 0.040 176.368 176.300 0.047 0.000 1.138 277 D CA 0.177 54.200 54.000 0.039 0.000 0.877 277 D CB 0.728 41.555 40.800 0.045 0.000 1.187 277 D HN 0.108 nan 8.370 nan 0.000 0.451 278 I N 1.805 122.400 120.570 0.042 0.000 2.396 278 I HA 0.212 4.381 4.170 -0.002 0.000 0.292 278 I C -0.130 176.016 176.117 0.049 0.000 0.999 278 I CA -0.601 60.725 61.300 0.044 0.000 1.310 278 I CB 1.237 39.256 38.000 0.031 0.000 1.404 278 I HN -0.071 nan 8.210 nan 0.000 0.496 279 V N 7.315 127.265 119.914 0.060 0.000 2.588 279 V HA 0.463 4.582 4.120 -0.002 0.000 0.304 279 V C -0.171 175.893 176.094 -0.049 0.000 1.042 279 V CA -0.521 61.820 62.300 0.069 0.000 0.877 279 V CB 2.023 33.961 31.823 0.192 0.000 0.996 279 V HN 0.458 nan 8.190 nan 0.000 0.425 280 I N 4.516 125.053 120.570 -0.055 0.000 2.377 280 I HA 0.405 4.574 4.170 -0.002 0.000 0.293 280 I C -1.161 174.920 176.117 -0.060 0.000 0.987 280 I CA -0.790 60.424 61.300 -0.144 0.000 1.185 280 I CB 1.572 39.519 38.000 -0.088 0.000 1.341 280 I HN 0.651 nan 8.210 nan 0.000 0.455 281 Y N 6.919 127.035 120.300 -0.307 0.000 2.342 281 Y HA 0.477 5.026 4.550 -0.002 0.000 0.338 281 Y C -0.486 175.370 175.900 -0.074 0.000 0.965 281 Y CA -1.233 56.811 58.100 -0.094 0.000 1.159 281 Y CB 0.992 39.490 38.460 0.064 0.000 1.157 281 Y HN 0.409 nan 8.280 nan 0.000 0.486 282 K N 4.277 124.418 120.400 -0.433 0.000 2.263 282 K HA 0.436 4.754 4.320 -0.002 0.000 0.272 282 K C -1.137 175.089 176.600 -0.624 0.000 1.033 282 K CA -0.302 55.732 56.287 -0.421 0.000 0.884 282 K CB 1.101 33.476 32.500 -0.207 0.000 1.107 282 K HN 0.548 nan 8.250 nan 0.000 0.460 283 S N 3.302 118.647 115.700 -0.592 0.000 2.475 283 S HA 0.468 4.937 4.470 -0.002 0.000 0.298 283 S C 0.364 174.869 174.600 -0.159 0.000 1.119 283 S CA -0.415 57.530 58.200 -0.426 0.000 1.085 283 S CB 0.961 63.984 63.200 -0.295 0.000 1.028 283 S HN 0.573 nan 8.310 nan 0.000 0.489 284 V N 1.392 121.268 119.914 -0.063 0.000 3.562 284 V HA 0.673 4.792 4.120 -0.002 0.000 0.270 284 V C 0.831 176.942 176.094 0.027 0.000 1.418 284 V CA 0.329 62.622 62.300 -0.013 0.000 1.033 284 V CB -0.630 31.192 31.823 -0.002 0.000 0.820 284 V HN 1.551 nan 8.190 nan 0.000 0.441 285 G N 0.874 109.707 108.800 0.056 0.000 3.172 285 G HA2 0.254 4.213 3.960 -0.002 0.000 0.686 285 G HA3 0.254 4.213 3.960 -0.002 0.000 0.686 285 G C -0.772 174.187 174.900 0.098 0.000 1.009 285 G CA 0.003 45.143 45.100 0.067 0.000 0.787 285 G HN 1.815 nan 8.290 nan 0.000 0.559 286 V N 0.796 120.770 119.914 0.101 0.000 3.040 286 V HA 0.971 5.090 4.120 -0.002 0.000 0.312 286 V C 1.302 177.395 176.094 -0.001 0.000 1.115 286 V CA 0.173 62.528 62.300 0.092 0.000 0.998 286 V CB 1.547 33.445 31.823 0.126 0.000 1.042 286 V HN 2.006 nan 8.190 nan 0.000 0.433 287 G N 0.354 109.143 108.800 -0.018 0.000 2.471 287 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.219 287 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.219 287 G C 1.043 175.862 174.900 -0.135 0.000 1.125 287 G CA 0.949 46.025 45.100 -0.041 0.000 0.775 287 G HN 0.907 nan 8.290 nan 0.000 0.548 288 L N 0.633 121.687 121.223 -0.282 0.000 2.081 288 L HA -0.125 4.214 4.340 -0.002 0.000 0.212 288 L C 2.631 179.339 176.870 -0.270 0.000 1.080 288 L CA 2.194 56.806 54.840 -0.380 0.000 0.754 288 L CB -0.290 41.328 42.059 -0.735 0.000 0.893 288 L HN 0.383 nan 8.230 nan 0.000 0.433 289 E N -0.998 119.086 120.200 -0.193 0.000 2.107 289 E HA -0.169 4.180 4.350 -0.002 0.000 0.191 289 E C 1.784 178.349 176.600 -0.059 0.000 0.982 289 E CA 1.126 57.470 56.400 -0.093 0.000 0.809 289 E CB -0.170 29.537 29.700 0.012 0.000 0.756 289 E HN 0.571 nan 8.360 nan 0.000 0.459 290 D N 0.578 120.946 120.400 -0.055 0.000 2.097 290 D HA -0.115 4.524 4.640 -0.002 0.000 0.197 290 D C 2.169 178.464 176.300 -0.009 0.000 0.984 290 D CA 0.939 54.919 54.000 -0.033 0.000 0.826 290 D CB -0.102 40.688 40.800 -0.017 0.000 0.973 290 D HN 0.023 nan 8.370 nan 0.000 0.460 291 V N 1.745 121.648 119.914 -0.018 0.000 2.307 291 V HA -0.212 3.907 4.120 -0.002 0.000 0.245 291 V C 2.594 178.694 176.094 0.009 0.000 1.045 291 V CA 1.791 64.092 62.300 0.001 0.000 1.024 291 V CB -0.744 31.069 31.823 -0.017 0.000 0.651 291 V HN 0.159 nan 8.190 nan 0.000 0.449 292 A N -0.589 122.218 122.820 -0.022 0.000 1.877 292 A HA -0.145 4.173 4.320 -0.002 0.000 0.216 292 A C 2.253 179.871 177.584 0.057 0.000 1.186 292 A CA 1.711 53.748 52.037 0.000 0.000 0.620 292 A CB -0.517 18.452 19.000 -0.051 0.000 0.822 292 A HN 0.458 nan 8.150 nan 0.000 0.443 293 L N -1.027 120.220 121.223 0.041 0.000 2.109 293 L HA -0.143 4.196 4.340 -0.002 0.000 0.207 293 L C 3.060 180.014 176.870 0.141 0.000 1.086 293 L CA 1.061 55.952 54.840 0.085 0.000 0.760 293 L CB -0.532 41.548 42.059 0.036 0.000 0.910 293 L HN 0.480 nan 8.230 nan 0.000 0.437 294 A N -0.002 122.875 122.820 0.095 0.000 1.933 294 A HA -0.124 4.194 4.320 -0.002 0.000 0.218 294 A C 2.313 179.988 177.584 0.152 0.000 1.175 294 A CA 1.639 53.742 52.037 0.109 0.000 0.628 294 A CB -1.011 18.034 19.000 0.074 0.000 0.814 294 A HN 0.454 nan 8.150 nan 0.000 0.444 295 G N -1.700 107.183 108.800 0.138 0.000 2.408 295 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.217 295 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.217 295 G C 1.529 176.549 174.900 0.199 0.000 1.150 295 G CA 1.188 46.382 45.100 0.156 0.000 0.776 295 G HN 0.608 nan 8.290 nan 0.000 0.542 296 Y N 2.045 122.390 120.300 0.075 0.000 2.128 296 Y HA -0.031 4.518 4.550 -0.002 0.000 0.284 296 Y C 2.874 178.808 175.900 0.058 0.000 1.154 296 Y CA 1.653 59.786 58.100 0.056 0.000 1.149 296 Y CB -0.406 38.070 38.460 0.027 0.000 0.976 296 Y HN 0.240 nan 8.280 nan 0.000 0.505 297 A N -0.366 122.489 122.820 0.058 0.000 1.877 297 A HA -0.243 4.076 4.320 -0.002 0.000 0.216 297 A C 2.184 179.736 177.584 -0.053 0.000 1.186 297 A CA 1.677 53.684 52.037 -0.050 0.000 0.620 297 A CB -1.698 17.354 19.000 0.087 0.000 0.822 297 A HN 0.734 nan 8.150 nan 0.000 0.443 298 Y N 0.579 120.879 120.300 0.001 0.000 2.128 298 Y HA -0.266 4.283 4.550 -0.002 0.000 0.284 298 Y C 2.567 178.472 175.900 0.009 0.000 1.154 298 Y CA 2.314 60.465 58.100 0.086 0.000 1.149 298 Y CB -0.247 38.276 38.460 0.105 0.000 0.976 298 Y HN 0.255 nan 8.280 nan 0.000 0.505 299 R N -0.406 120.116 120.500 0.037 0.000 2.081 299 R HA -0.168 4.171 4.340 -0.002 0.000 0.235 299 R C 2.497 178.640 176.300 -0.262 0.000 1.131 299 R CA 1.617 57.678 56.100 -0.064 0.000 0.960 299 R CB -0.339 29.953 30.300 -0.014 0.000 0.856 299 R HN 0.322 nan 8.270 nan 0.000 0.436 300 R N 0.928 121.198 120.500 -0.382 0.000 2.066 300 R HA -0.081 4.258 4.340 -0.002 0.000 0.232 300 R C 2.106 178.158 176.300 -0.413 0.000 1.131 300 R CA 1.222 57.069 56.100 -0.421 0.000 0.955 300 R CB -0.171 29.770 30.300 -0.597 0.000 0.851 300 R HN 0.150 nan 8.270 nan 0.000 0.432 301 L N 0.179 121.114 121.223 -0.480 0.000 2.109 301 L HA -0.031 4.307 4.340 -0.002 0.000 0.207 301 L C 2.654 178.924 176.870 -1.001 0.000 1.086 301 L CA 1.104 55.526 54.840 -0.697 0.000 0.760 301 L CB -0.418 41.209 42.059 -0.720 0.000 0.910 301 L HN 0.312 nan 8.230 nan 0.000 0.437 302 A N 0.061 122.378 122.820 -0.839 0.000 1.933 302 A HA -0.152 4.167 4.320 -0.002 0.000 0.218 302 A C 2.530 179.860 177.584 -0.424 0.000 1.175 302 A CA 1.657 53.309 52.037 -0.643 0.000 0.628 302 A CB -0.653 18.084 19.000 -0.438 0.000 0.814 302 A HN 0.383 nan 8.150 nan 0.000 0.444 303 A N -0.611 122.005 122.820 -0.339 0.000 1.898 303 A HA -0.195 4.124 4.320 -0.002 0.000 0.216 303 A C 2.114 179.546 177.584 -0.254 0.000 1.181 303 A CA 1.638 53.537 52.037 -0.230 0.000 0.620 303 A CB -0.524 18.367 19.000 -0.182 0.000 0.819 303 A HN 0.654 nan 8.150 nan 0.000 0.442 304 Q N -0.849 118.749 119.800 -0.336 0.000 2.119 304 Q HA -0.060 4.279 4.340 -0.002 0.000 0.201 304 Q C 1.738 177.537 176.000 -0.336 0.000 0.972 304 Q CA 1.335 56.955 55.803 -0.306 0.000 0.847 304 Q CB -0.050 28.501 28.738 -0.312 0.000 0.903 304 Q HN 0.613 nan 8.270 nan 0.000 0.433 305 R N -1.018 119.166 120.500 -0.526 0.000 2.397 305 R HA 0.199 4.537 4.340 -0.002 0.000 0.241 305 R C 0.615 176.740 176.300 -0.291 0.000 0.914 305 R CA 0.499 56.306 56.100 -0.488 0.000 1.071 305 R CB 1.039 30.849 30.300 -0.817 0.000 1.116 305 R HN 0.300 nan 8.270 nan 0.000 0.524 306 G N 0.968 109.634 108.800 -0.224 0.000 2.136 306 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.242 306 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.242 306 G C -0.257 174.721 174.900 0.129 0.000 0.989 306 G CA -0.279 44.799 45.100 -0.036 0.000 0.682 306 G HN 0.137 nan 8.290 nan 0.000 0.522 307 W N 0.212 121.457 121.300 -0.092 0.000 2.093 307 W HA 0.534 5.193 4.660 -0.002 0.000 0.352 307 W C -1.554 174.957 176.519 -0.013 0.000 1.294 307 W CA -2.360 54.944 57.345 -0.067 0.000 1.290 307 W CB -0.864 28.495 29.460 -0.167 0.000 1.149 307 W HN 0.048 nan 8.180 nan 0.000 0.606 308 P HA 0.222 nan 4.420 nan 0.000 0.271 308 P C -0.435 177.029 177.300 0.274 0.000 1.218 308 P CA -0.194 63.033 63.100 0.212 0.000 0.780 308 P CB 0.338 32.133 31.700 0.159 0.000 0.901 309 A N 4.231 127.162 122.820 0.185 0.000 2.483 309 A HA 0.376 4.695 4.320 -0.002 0.000 0.238 309 A C -1.752 175.957 177.584 0.208 0.000 1.070 309 A CA -0.667 51.483 52.037 0.190 0.000 0.770 309 A CB -1.448 17.616 19.000 0.107 0.000 1.008 309 A HN 0.444 nan 8.150 nan 0.000 0.497 310 P HA 0.000 nan 4.420 nan 0.000 0.216 310 P CA 0.000 63.155 63.100 0.091 0.000 0.800 310 P CB 0.000 31.750 31.700 0.083 0.000 0.726