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 2uxa_1_B DATA FIRST_RESID 2 DATA SEQUENCE ENKTVVVTTI LESPYVMMKK NHEMLEGNER YEGYCVDLAA EIAKHCGFKY DATA SEQUENCE KLTIVGDGKY GARDADTKIW NGMVGELVYG KADIAIAPLT ITLVREEVID DATA SEQUENCE FSKPFMSLGI SIMIKKGTPI ESAEDLSKQT EIAYGTLDSG STKEFFRRSK DATA SEQUENCE IAVFDKMWTY MRSAEPSVFV RTTAEGVARV RKSKGKYAYL LESTMNEYIE DATA SEQUENCE QRKPcDTMKV GGNLDSKGYG IATPKGSSLR TPVNLAVLKL SEQGVLDKLK DATA SEQUENCE NKWWYDKGEc G 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.617 176.600 0.028 0.000 1.382 2 E CA 0.000 56.428 56.400 0.048 0.000 0.976 2 E CB 0.000 nan 29.700 nan 0.000 0.812 3 N N -0.830 117.883 118.700 0.022 0.000 2.466 3 N HA 0.565 5.305 4.740 0.000 0.000 0.272 3 N C 0.283 175.806 175.510 0.023 0.000 1.455 3 N CA 0.860 53.927 53.050 0.029 0.000 0.875 3 N CB 0.725 nan 38.487 nan 0.000 1.372 3 N HN 1.201 nan 8.380 nan 0.000 0.492 4 K N 0.347 120.755 120.400 0.013 0.000 2.322 4 K HA 0.558 4.878 4.320 0.000 0.000 0.283 4 K C 0.452 177.062 176.600 0.016 0.000 1.042 4 K CA -0.045 56.243 56.287 0.002 0.000 0.958 4 K CB -0.220 nan 32.500 nan 0.000 0.984 4 K HN 0.365 nan 8.250 nan 0.000 0.473 5 T N 2.396 116.964 114.554 0.023 0.000 2.834 5 T HA 0.255 4.605 4.350 0.000 0.000 0.298 5 T C 0.139 174.852 174.700 0.022 0.000 0.966 5 T CA -0.285 61.843 62.100 0.047 0.000 1.141 5 T CB 0.535 69.426 68.868 0.037 0.000 0.905 5 T HN 0.393 nan 8.240 nan 0.000 0.535 6 V N 5.382 125.317 119.914 0.035 0.000 2.461 6 V HA 0.167 4.287 4.120 0.000 0.000 0.275 6 V C 0.403 176.506 176.094 0.015 0.000 1.047 6 V CA -0.588 61.664 62.300 -0.079 0.000 0.955 6 V CB 1.321 32.914 31.823 -0.383 0.000 0.988 6 V HN 0.650 nan 8.190 nan 0.000 0.471 7 V N 6.449 126.348 119.914 -0.026 0.000 2.455 7 V HA 0.237 4.357 4.120 0.000 0.000 0.273 7 V C 0.105 176.193 176.094 -0.009 0.000 1.045 7 V CA -0.263 62.040 62.300 0.005 0.000 0.976 7 V CB 1.309 33.127 31.823 -0.010 0.000 0.993 7 V HN 0.600 nan 8.190 nan 0.000 0.475 8 V N 4.203 124.140 119.914 0.037 0.000 2.384 8 V HA 0.350 4.470 4.120 0.000 0.000 0.287 8 V C 0.363 176.447 176.094 -0.017 0.000 1.020 8 V CA -0.308 61.999 62.300 0.012 0.000 0.850 8 V CB 1.739 33.601 31.823 0.065 0.000 0.987 8 V HN 0.915 nan 8.190 nan 0.000 0.436 9 T N 3.841 118.367 114.554 -0.047 0.000 2.806 9 T HA 0.576 4.926 4.350 0.000 0.000 0.290 9 T C -0.191 174.457 174.700 -0.087 0.000 0.966 9 T CA 0.137 62.198 62.100 -0.064 0.000 1.060 9 T CB 1.094 69.925 68.868 -0.061 0.000 0.927 9 T HN 0.905 nan 8.240 nan 0.000 0.485 10 T N 3.762 118.243 114.554 -0.121 0.000 2.778 10 T HA 0.711 5.061 4.350 0.000 0.000 0.293 10 T C -1.592 172.991 174.700 -0.195 0.000 1.144 10 T CA -0.684 61.323 62.100 -0.155 0.000 1.010 10 T CB 1.233 70.004 68.868 -0.162 0.000 1.325 10 T HN 0.668 nan 8.240 nan 0.000 0.515 11 I N 1.450 121.890 120.570 -0.217 0.000 2.647 11 I HA 0.533 4.704 4.170 0.000 0.000 0.295 11 I C -1.067 174.950 176.117 -0.167 0.000 1.078 11 I CA -1.257 59.901 61.300 -0.237 0.000 1.048 11 I CB 1.698 39.448 38.000 -0.416 0.000 1.239 11 I HN 0.569 nan 8.210 nan 0.000 0.421 12 L N 6.132 127.282 121.223 -0.122 0.000 2.433 12 L HA 0.280 4.620 4.340 0.000 0.000 0.284 12 L C -0.662 176.203 176.870 -0.010 0.000 1.120 12 L CA 0.399 55.203 54.840 -0.059 0.000 0.879 12 L CB -0.147 41.901 42.059 -0.018 0.000 1.232 12 L HN 0.496 nan 8.230 nan 0.000 0.454 13 E N 2.029 122.243 120.200 0.023 0.000 2.313 13 E HA 0.259 4.609 4.350 0.000 0.000 0.280 13 E C -1.167 175.491 176.600 0.096 0.000 0.898 13 E CA -0.309 56.161 56.400 0.117 0.000 0.803 13 E CB 1.565 31.382 29.700 0.196 0.000 1.286 13 E HN 0.310 nan 8.360 nan 0.000 0.401 14 S N 5.519 121.198 115.700 -0.034 0.000 2.548 14 S HA 0.271 4.741 4.470 0.000 0.000 0.277 14 S C -1.913 172.181 174.600 -0.844 0.000 1.315 14 S CA -0.875 57.114 58.200 -0.352 0.000 1.050 14 S CB 0.901 64.012 63.200 -0.149 0.000 0.918 14 S HN 0.467 nan 8.310 nan 0.000 0.497 15 P HA 0.175 nan 4.420 nan 0.000 0.249 15 P C -0.130 176.596 177.300 -0.957 0.000 1.583 15 P CA -0.005 62.362 63.100 -1.221 0.000 0.988 15 P CB -0.094 30.738 31.700 -1.447 0.000 1.530 16 Y N -0.092 119.959 120.300 -0.416 0.000 2.176 16 Y HA 0.038 4.588 4.550 0.000 0.000 0.291 16 Y C 1.379 177.098 175.900 -0.301 0.000 1.122 16 Y CA 0.946 58.899 58.100 -0.244 0.000 1.128 16 Y CB -0.095 38.305 38.460 -0.100 0.000 1.005 16 Y HN -0.246 nan 8.280 nan 0.000 0.509 17 V N 1.237 121.088 119.914 -0.105 0.000 2.655 17 V HA 0.352 4.472 4.120 0.000 0.000 0.301 17 V C -0.773 175.261 176.094 -0.101 0.000 1.082 17 V CA -0.965 61.247 62.300 -0.146 0.000 0.899 17 V CB 1.725 33.443 31.823 -0.174 0.000 1.014 17 V HN 0.070 nan 8.190 nan 0.000 0.429 18 M N 4.560 124.124 119.600 -0.059 0.000 2.446 18 M HA 0.606 5.086 4.480 0.000 0.000 0.294 18 M C -0.626 175.750 176.300 0.127 0.000 1.158 18 M CA -0.876 54.431 55.300 0.011 0.000 0.899 18 M CB 2.366 34.937 32.600 -0.049 0.000 1.687 18 M HN 0.613 nan 8.290 nan 0.000 0.455 19 M N 3.054 122.739 119.600 0.141 0.000 2.303 19 M HA 0.173 4.653 4.480 0.000 0.000 0.350 19 M C -0.521 175.771 176.300 -0.013 0.000 1.518 19 M CA 0.615 55.959 55.300 0.073 0.000 1.070 19 M CB 0.020 32.659 32.600 0.066 0.000 1.910 19 M HN 0.413 nan 8.290 nan 0.000 0.458 20 K N 3.696 124.016 120.400 -0.133 0.000 2.436 20 K HA 0.010 4.330 4.320 0.000 0.000 0.275 20 K C -0.195 176.374 176.600 -0.052 0.000 0.999 20 K CA -0.101 56.051 56.287 -0.224 0.000 0.980 20 K CB 0.336 32.390 32.500 -0.743 0.000 0.919 20 K HN 0.532 nan 8.250 nan 0.000 0.484 21 K N 2.880 123.292 120.400 0.020 0.000 2.511 21 K HA -0.191 4.129 4.320 0.000 0.000 0.277 21 K C -0.198 176.546 176.600 0.241 0.000 1.025 21 K CA 0.732 57.080 56.287 0.101 0.000 1.112 21 K CB -0.036 32.512 32.500 0.081 0.000 0.859 21 K HN 0.605 nan 8.250 nan 0.000 0.485 22 N N 2.417 121.210 118.700 0.154 0.000 2.741 22 N HA -0.218 4.522 4.740 0.000 0.000 0.251 22 N C -0.726 174.813 175.510 0.049 0.000 1.112 22 N CA 1.146 54.254 53.050 0.098 0.000 0.750 22 N CB -1.428 37.089 38.487 0.051 0.000 1.119 22 N HN 0.678 nan 8.380 nan 0.000 0.561 23 H N -0.456 118.587 119.070 -0.044 0.000 2.594 23 H HA 0.229 4.785 4.556 0.000 0.000 0.279 23 H C 1.291 176.560 175.328 -0.098 0.000 1.042 23 H CA 0.030 56.032 56.048 -0.076 0.000 1.177 23 H CB 0.553 30.253 29.762 -0.104 0.000 1.524 23 H HN 0.177 nan 8.280 nan 0.000 0.537 24 E N 0.267 120.480 120.200 0.022 0.000 2.118 24 E HA -0.155 4.195 4.350 0.000 0.000 0.195 24 E C 1.155 177.739 176.600 -0.026 0.000 0.992 24 E CA 1.317 57.712 56.400 -0.008 0.000 0.804 24 E CB -0.027 29.676 29.700 0.005 0.000 0.741 24 E HN 0.492 nan 8.360 nan 0.000 0.458 25 M N -0.274 119.304 119.600 -0.037 0.000 2.495 25 M HA 0.116 4.596 4.480 0.000 0.000 0.237 25 M C -0.239 176.030 176.300 -0.052 0.000 1.131 25 M CA -0.263 55.014 55.300 -0.040 0.000 1.032 25 M CB 0.451 33.028 32.600 -0.039 0.000 1.513 25 M HN -0.016 nan 8.290 nan 0.000 0.488 26 L N -0.090 121.092 121.223 -0.068 0.000 2.490 26 L HA 0.262 4.602 4.340 0.000 0.000 0.245 26 L C 0.247 177.086 176.870 -0.052 0.000 1.185 26 L CA 0.220 55.018 54.840 -0.070 0.000 0.813 26 L CB 0.451 42.455 42.059 -0.092 0.000 1.233 26 L HN -0.012 nan 8.230 nan 0.000 0.489 27 E N -1.158 119.017 120.200 -0.041 0.000 2.235 27 E HA 0.601 4.951 4.350 0.000 0.000 0.265 27 E C -0.039 176.546 176.600 -0.024 0.000 0.940 27 E CA 0.108 56.491 56.400 -0.028 0.000 0.819 27 E CB 1.548 31.236 29.700 -0.019 0.000 1.206 27 E HN 0.746 nan 8.360 nan 0.000 0.409 28 G N 1.875 110.673 108.800 -0.004 0.000 2.598 28 G HA2 -0.318 3.642 3.960 0.000 0.000 0.244 28 G HA3 -0.318 3.642 3.960 0.000 0.000 0.244 28 G C 0.432 175.353 174.900 0.036 0.000 1.302 28 G CA 0.119 45.227 45.100 0.012 0.000 0.903 28 G HN 0.584 nan 8.290 nan 0.000 0.575 29 N N 1.020 119.743 118.700 0.037 0.000 2.216 29 N HA -0.024 4.716 4.740 0.000 0.000 0.183 29 N C 2.105 177.674 175.510 0.099 0.000 1.017 29 N CA 1.842 54.955 53.050 0.105 0.000 0.861 29 N CB -0.350 38.140 38.487 0.005 0.000 0.986 29 N HN 0.865 nan 8.380 nan 0.000 0.428 30 E N 1.292 121.514 120.200 0.036 0.000 2.472 30 E HA -0.060 4.290 4.350 0.000 0.000 0.200 30 E C 1.525 178.120 176.600 -0.007 0.000 1.046 30 E CA 0.729 57.151 56.400 0.036 0.000 0.871 30 E CB -0.151 29.578 29.700 0.050 0.000 0.806 30 E HN 0.211 nan 8.360 nan 0.000 0.533 31 R N -0.665 119.769 120.500 -0.109 0.000 2.120 31 R HA -0.062 4.278 4.340 0.000 0.000 0.234 31 R C -0.017 176.019 176.300 -0.440 0.000 1.123 31 R CA 1.022 56.944 56.100 -0.297 0.000 0.975 31 R CB -0.182 29.737 30.300 -0.635 0.000 0.866 31 R HN 0.250 nan 8.270 nan 0.000 0.446 32 Y N 0.490 120.771 120.300 -0.032 0.000 2.420 32 Y HA 0.239 4.789 4.550 0.000 0.000 0.334 32 Y C 0.123 175.977 175.900 -0.076 0.000 1.094 32 Y CA -1.302 56.763 58.100 -0.058 0.000 1.126 32 Y CB 1.268 39.708 38.460 -0.032 0.000 1.217 32 Y HN 0.039 nan 8.280 nan 0.000 0.462 33 E N 0.484 120.721 120.200 0.061 0.000 2.393 33 E HA 0.881 5.231 4.350 0.000 0.000 0.273 33 E C -0.631 175.729 176.600 -0.400 0.000 0.918 33 E CA -1.243 55.119 56.400 -0.064 0.000 0.773 33 E CB 2.763 32.492 29.700 0.048 0.000 1.275 33 E HN 0.825 nan 8.360 nan 0.000 0.451 34 G N 0.121 108.402 108.800 -0.865 0.000 2.368 34 G HA2 -0.102 3.858 3.960 0.000 0.000 0.302 34 G HA3 -0.102 3.858 3.960 0.000 0.000 0.302 34 G C -0.725 173.377 174.900 -1.330 0.000 1.329 34 G CA -0.334 43.838 45.100 -1.547 0.000 0.935 34 G HN 0.597 nan 8.290 nan 0.000 0.590 35 Y N -0.151 119.404 120.300 -1.242 0.000 2.128 35 Y HA -0.098 4.452 4.550 0.000 0.000 0.284 35 Y C 2.889 178.710 175.900 -0.132 0.000 1.154 35 Y CA 3.059 60.921 58.100 -0.397 0.000 1.149 35 Y CB -0.255 38.218 38.460 0.021 0.000 0.976 35 Y HN 0.502 nan 8.280 nan 0.000 0.505 36 C N -1.098 118.250 119.300 0.079 0.000 2.481 36 C HA -0.009 4.451 4.460 0.000 0.000 0.275 36 C C 2.693 177.611 174.990 -0.121 0.000 1.419 36 C CA 0.617 59.639 59.018 0.007 0.000 1.773 36 C CB -1.039 26.753 27.740 0.087 0.000 1.862 36 C HN 0.489 nan 8.230 nan 0.000 0.530 37 V N 1.192 121.026 119.914 -0.135 0.000 2.323 37 V HA -0.157 3.963 4.120 0.000 0.000 0.244 37 V C 2.081 178.148 176.094 -0.045 0.000 1.041 37 V CA 2.136 64.395 62.300 -0.068 0.000 1.025 37 V CB -0.598 31.198 31.823 -0.045 0.000 0.656 37 V HN 0.411 nan 8.190 nan 0.000 0.451 38 D N -0.017 120.345 120.400 -0.062 0.000 2.117 38 D HA -0.146 4.494 4.640 0.000 0.000 0.197 38 D C 1.914 178.130 176.300 -0.139 0.000 0.987 38 D CA 1.080 55.063 54.000 -0.030 0.000 0.829 38 D CB -0.330 40.510 40.800 0.067 0.000 0.961 38 D HN 0.324 nan 8.370 nan 0.000 0.460 39 L N 0.825 121.881 121.223 -0.279 0.000 2.046 39 L HA -0.062 4.278 4.340 0.000 0.000 0.208 39 L C 2.092 178.804 176.870 -0.264 0.000 1.077 39 L CA 1.746 56.386 54.840 -0.333 0.000 0.747 39 L CB -0.784 40.970 42.059 -0.509 0.000 0.896 39 L HN -0.013 nan 8.230 nan 0.000 0.432 40 A N -0.390 122.279 122.820 -0.252 0.000 1.908 40 A HA -0.183 4.137 4.320 0.000 0.000 0.218 40 A C 2.447 179.761 177.584 -0.449 0.000 1.181 40 A CA 2.114 53.936 52.037 -0.359 0.000 0.627 40 A CB -1.230 17.550 19.000 -0.367 0.000 0.818 40 A HN 0.596 nan 8.150 nan 0.000 0.445 41 A N -0.848 121.854 122.820 -0.195 0.000 1.898 41 A HA -0.099 4.221 4.320 0.000 0.000 0.216 41 A C 1.987 179.516 177.584 -0.092 0.000 1.181 41 A CA 1.526 53.534 52.037 -0.050 0.000 0.620 41 A CB -0.401 18.656 19.000 0.095 0.000 0.819 41 A HN 0.471 nan 8.150 nan 0.000 0.442 42 E N 0.100 120.254 120.200 -0.077 0.000 2.038 42 E HA -0.172 4.178 4.350 0.000 0.000 0.195 42 E C 2.094 178.710 176.600 0.026 0.000 1.000 42 E CA 1.115 57.521 56.400 0.009 0.000 0.803 42 E CB -0.390 29.306 29.700 -0.006 0.000 0.750 42 E HN 0.531 nan 8.360 nan 0.000 0.448 43 I N 1.197 121.689 120.570 -0.129 0.000 2.099 43 I HA -0.273 3.897 4.170 0.000 0.000 0.239 43 I C 2.541 178.431 176.117 -0.377 0.000 1.066 43 I CA 1.354 62.554 61.300 -0.167 0.000 1.324 43 I CB -1.548 36.354 38.000 -0.163 0.000 1.037 43 I HN -0.017 nan 8.210 nan 0.000 0.401 44 A N 1.641 124.021 122.820 -0.734 0.000 1.948 44 A HA -0.264 4.056 4.320 0.000 0.000 0.220 44 A C 2.282 179.507 177.584 -0.599 0.000 1.177 44 A CA 2.445 53.729 52.037 -1.255 0.000 0.636 44 A CB -0.726 17.709 19.000 -0.943 0.000 0.815 44 A HN 0.655 nan 8.150 nan 0.000 0.449 45 K N -1.830 118.390 120.400 -0.301 0.000 2.288 45 K HA -0.098 4.222 4.320 0.000 0.000 0.201 45 K C 1.622 178.053 176.600 -0.281 0.000 1.048 45 K CA 1.381 57.525 56.287 -0.238 0.000 0.956 45 K CB -0.407 31.974 32.500 -0.197 0.000 0.746 45 K HN 0.609 nan 8.250 nan 0.000 0.461 46 H N -0.172 118.804 119.070 -0.156 0.000 2.512 46 H HA 0.069 4.625 4.556 0.000 0.000 0.279 46 H C 1.265 176.555 175.328 -0.064 0.000 0.999 46 H CA 1.106 57.101 56.048 -0.089 0.000 1.283 46 H CB 0.306 30.027 29.762 -0.069 0.000 1.421 46 H HN 0.330 nan 8.280 nan 0.000 0.554 47 C N -0.148 119.147 119.300 -0.009 0.000 2.799 47 C HA 0.281 4.741 4.460 0.000 0.000 0.267 47 C C 1.502 176.538 174.990 0.075 0.000 1.257 47 C CA 0.487 59.544 59.018 0.065 0.000 1.702 47 C CB -0.404 27.449 27.740 0.189 0.000 1.934 47 C HN 0.762 nan 8.230 nan 0.000 0.594 48 G N 2.012 110.796 108.800 -0.026 0.000 2.324 48 G HA2 -0.207 3.753 3.960 0.000 0.000 0.292 48 G HA3 -0.207 3.753 3.960 0.000 0.000 0.292 48 G C -0.426 174.552 174.900 0.129 0.000 1.079 48 G CA 0.470 45.582 45.100 0.020 0.000 1.026 48 G HN 0.837 nan 8.290 nan 0.000 0.506 49 F N -1.638 118.346 119.950 0.056 0.000 2.588 49 F HA 0.882 5.409 4.527 0.000 0.000 0.310 49 F C -0.377 175.514 175.800 0.151 0.000 1.082 49 F CA -2.518 55.530 58.000 0.079 0.000 0.929 49 F CB 1.242 40.280 39.000 0.063 0.000 1.254 49 F HN 0.043 nan 8.300 nan 0.000 0.455 50 K N 2.112 122.770 120.400 0.430 0.000 2.110 50 K HA 0.591 4.911 4.320 0.000 0.000 0.263 50 K C -1.590 175.305 176.600 0.493 0.000 0.975 50 K CA -0.693 55.790 56.287 0.327 0.000 0.895 50 K CB 1.532 34.105 32.500 0.121 0.000 1.060 50 K HN 0.765 nan 8.250 nan 0.000 0.448 51 Y N -1.314 119.122 120.300 0.227 0.000 2.597 51 Y HA 0.620 5.171 4.550 0.000 0.000 0.340 51 Y C -1.323 174.644 175.900 0.111 0.000 1.097 51 Y CA -1.546 56.675 58.100 0.201 0.000 1.037 51 Y CB 1.255 39.918 38.460 0.339 0.000 1.305 51 Y HN 0.259 nan 8.280 nan 0.000 0.463 52 K N 2.871 123.389 120.400 0.196 0.000 2.483 52 K HA 0.494 4.814 4.320 0.000 0.000 0.256 52 K C -1.765 174.945 176.600 0.185 0.000 0.961 52 K CA -0.671 55.678 56.287 0.103 0.000 0.873 52 K CB 0.716 33.252 32.500 0.060 0.000 1.107 52 K HN 0.885 nan 8.250 nan 0.000 0.432 53 L N 3.242 124.591 121.223 0.209 0.000 2.455 53 L HA 0.283 4.623 4.340 0.000 0.000 0.272 53 L C 0.135 177.041 176.870 0.059 0.000 1.174 53 L CA 0.219 55.142 54.840 0.139 0.000 0.869 53 L CB 0.879 43.021 42.059 0.138 0.000 1.130 53 L HN 0.635 nan 8.230 nan 0.000 0.474 54 T N 4.019 118.557 114.554 -0.026 0.000 2.952 54 T HA 0.484 4.834 4.350 0.000 0.000 0.305 54 T C -0.596 174.047 174.700 -0.095 0.000 1.064 54 T CA -0.476 61.612 62.100 -0.020 0.000 1.008 54 T CB 1.521 70.393 68.868 0.006 0.000 1.078 54 T HN 0.153 nan 8.240 nan 0.000 0.459 55 I N 3.477 123.996 120.570 -0.084 0.000 2.315 55 I HA 0.276 4.446 4.170 0.000 0.000 0.291 55 I C 0.869 176.943 176.117 -0.072 0.000 1.006 55 I CA -0.816 60.414 61.300 -0.115 0.000 1.265 55 I CB 1.243 39.191 38.000 -0.088 0.000 1.387 55 I HN 0.402 nan 8.210 nan 0.000 0.475 56 V N 7.761 127.619 119.914 -0.093 0.000 2.678 56 V HA -0.054 4.066 4.120 0.000 0.000 0.304 56 V C 1.618 177.686 176.094 -0.043 0.000 1.086 56 V CA 1.114 63.372 62.300 -0.070 0.000 1.246 56 V CB 0.880 32.640 31.823 -0.105 0.000 0.861 56 V HN 1.039 nan 8.190 nan 0.000 0.491 57 G N 4.858 113.647 108.800 -0.018 0.000 2.432 57 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 57 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 57 G C 0.871 175.770 174.900 -0.002 0.000 1.135 57 G CA 0.844 45.941 45.100 -0.004 0.000 0.767 57 G HN 1.015 nan 8.290 nan 0.000 0.550 58 D N -1.441 118.959 120.400 -0.001 0.000 2.369 58 D HA 0.239 4.879 4.640 0.000 0.000 0.211 58 D C 1.555 177.854 176.300 -0.000 0.000 1.077 58 D CA 0.416 54.420 54.000 0.008 0.000 0.842 58 D CB -0.408 40.406 40.800 0.023 0.000 0.947 58 D HN 0.475 nan 8.370 nan 0.000 0.509 59 G N 0.252 109.035 108.800 -0.029 0.000 2.136 59 G HA2 -0.268 3.692 3.960 0.000 0.000 0.242 59 G HA3 -0.268 3.692 3.960 0.000 0.000 0.242 59 G C 0.031 174.886 174.900 -0.074 0.000 0.989 59 G CA 0.283 45.354 45.100 -0.048 0.000 0.682 59 G HN 0.491 nan 8.290 nan 0.000 0.522 60 K N -1.698 118.654 120.400 -0.080 0.000 2.400 60 K HA 0.630 4.950 4.320 0.000 0.000 0.246 60 K C 0.406 176.932 176.600 -0.123 0.000 0.995 60 K CA -1.083 55.180 56.287 -0.040 0.000 0.840 60 K CB 1.302 33.845 32.500 0.072 0.000 1.293 60 K HN -0.028 nan 8.250 nan 0.000 0.445 61 Y N 0.391 120.730 120.300 0.065 0.000 2.201 61 Y HA 0.129 4.679 4.550 0.000 0.000 0.292 61 Y C 1.079 177.043 175.900 0.107 0.000 1.119 61 Y CA 0.998 59.137 58.100 0.065 0.000 1.127 61 Y CB 0.604 39.102 38.460 0.063 0.000 1.019 61 Y HN 0.819 nan 8.280 nan 0.000 0.514 62 G N -0.439 108.546 108.800 0.309 0.000 2.414 62 G HA2 0.454 4.414 3.960 0.000 0.000 0.213 62 G HA3 0.454 4.414 3.960 0.000 0.000 0.213 62 G C -1.612 173.543 174.900 0.425 0.000 1.444 62 G CA -0.527 44.782 45.100 0.347 0.000 1.076 62 G HN 0.431 nan 8.290 nan 0.000 0.638 63 A N 2.529 125.539 122.820 0.318 0.000 2.515 63 A HA 0.951 5.271 4.320 0.000 0.000 0.296 63 A C -0.097 177.297 177.584 -0.317 0.000 1.094 63 A CA -0.835 51.237 52.037 0.058 0.000 0.718 63 A CB 1.784 20.789 19.000 0.008 0.000 1.307 63 A HN 1.067 nan 8.150 nan 0.000 0.408 64 R N 1.396 121.391 120.500 -0.843 0.000 2.265 64 R HA 0.220 4.561 4.340 0.000 0.000 0.319 64 R C -0.981 175.053 176.300 -0.443 0.000 1.006 64 R CA -0.497 55.001 56.100 -1.003 0.000 0.880 64 R CB 0.672 30.068 30.300 -1.508 0.000 1.077 64 R HN 0.828 nan 8.270 nan 0.000 0.454 65 D N 3.485 123.716 120.400 -0.283 0.000 2.450 65 D HA -0.019 4.621 4.640 0.000 0.000 0.247 65 D C 0.671 176.879 176.300 -0.154 0.000 1.162 65 D CA 0.298 54.202 54.000 -0.161 0.000 0.879 65 D CB 1.486 42.228 40.800 -0.096 0.000 1.163 65 D HN 0.703 nan 8.370 nan 0.000 0.472 66 A N 3.476 126.228 122.820 -0.114 0.000 2.015 66 A HA -0.105 4.215 4.320 0.000 0.000 0.219 66 A C 1.834 179.382 177.584 -0.060 0.000 1.163 66 A CA 2.172 54.157 52.037 -0.088 0.000 0.646 66 A CB -0.470 18.494 19.000 -0.060 0.000 0.806 66 A HN 0.736 nan 8.150 nan 0.000 0.448 67 D N -1.117 119.252 120.400 -0.051 0.000 2.232 67 D HA -0.033 4.607 4.640 0.000 0.000 0.220 67 D C 2.186 178.465 176.300 -0.034 0.000 0.982 67 D CA 1.924 55.903 54.000 -0.034 0.000 0.892 67 D CB -1.152 39.632 40.800 -0.026 0.000 1.040 67 D HN 0.590 nan 8.370 nan 0.000 0.463 68 T N -2.739 111.792 114.554 -0.039 0.000 3.023 68 T HA 0.010 4.360 4.350 0.000 0.000 0.266 68 T C 1.140 175.822 174.700 -0.031 0.000 1.093 68 T CA 1.573 63.654 62.100 -0.031 0.000 1.129 68 T CB -0.074 68.776 68.868 -0.031 0.000 0.899 68 T HN 0.353 nan 8.240 nan 0.000 0.491 69 K N 0.285 120.645 120.400 -0.066 0.000 3.391 69 K HA -0.130 4.190 4.320 0.000 0.000 0.307 69 K C -0.127 176.435 176.600 -0.063 0.000 1.304 69 K CA 0.542 56.775 56.287 -0.089 0.000 0.904 69 K CB -2.825 29.657 32.500 -0.030 0.000 1.293 69 K HN 0.563 nan 8.250 nan 0.000 0.470 70 I N 0.856 121.406 120.570 -0.034 0.000 2.395 70 I HA 0.150 4.320 4.170 0.000 0.000 0.289 70 I C 0.618 176.772 176.117 0.061 0.000 1.023 70 I CA -0.589 60.769 61.300 0.095 0.000 1.350 70 I CB 0.353 38.370 38.000 0.029 0.000 1.409 70 I HN -0.030 nan 8.210 nan 0.000 0.507 71 W N 6.523 127.977 121.300 0.257 0.000 2.287 71 W HA 0.161 4.821 4.660 0.000 0.000 0.313 71 W C 0.610 177.249 176.519 0.200 0.000 1.267 71 W CA -0.154 57.299 57.345 0.180 0.000 1.201 71 W CB 0.388 29.903 29.460 0.091 0.000 1.196 71 W HN 0.525 nan 8.180 nan 0.000 0.536 72 N N 1.785 120.673 118.700 0.314 0.000 2.643 72 N HA 0.740 5.480 4.740 0.000 0.000 0.305 72 N C 0.719 176.364 175.510 0.225 0.000 1.283 72 N CA 0.145 53.331 53.050 0.226 0.000 0.946 72 N CB -0.330 38.233 38.487 0.127 0.000 1.149 72 N HN 0.679 nan 8.380 nan 0.000 0.600 73 G N -0.819 108.065 108.800 0.139 0.000 2.633 73 G HA2 -0.321 3.639 3.960 0.000 0.000 0.263 73 G HA3 -0.321 3.639 3.960 0.000 0.000 0.263 73 G C 0.722 175.662 174.900 0.068 0.000 1.310 73 G CA 0.652 45.804 45.100 0.088 0.000 0.914 73 G HN 0.689 nan 8.290 nan 0.000 0.569 74 M N -0.673 118.936 119.600 0.014 0.000 2.149 74 M HA -0.122 4.358 4.480 0.000 0.000 0.261 74 M C 2.783 179.067 176.300 -0.027 0.000 1.064 74 M CA 2.043 57.331 55.300 -0.021 0.000 1.102 74 M CB -0.559 32.011 32.600 -0.049 0.000 1.369 74 M HN 0.393 nan 8.290 nan 0.000 0.408 75 V N 0.191 120.105 119.914 -0.000 0.000 2.261 75 V HA -0.216 3.904 4.120 0.000 0.000 0.246 75 V C 2.592 178.603 176.094 -0.139 0.000 1.047 75 V CA 2.259 64.486 62.300 -0.122 0.000 1.015 75 V CB -1.748 30.008 31.823 -0.111 0.000 0.642 75 V HN 0.626 nan 8.190 nan 0.000 0.446 76 G N -0.763 108.089 108.800 0.086 0.000 2.440 76 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 76 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 76 G C 1.454 176.435 174.900 0.135 0.000 1.154 76 G CA 0.985 46.199 45.100 0.190 0.000 0.767 76 G HN 0.570 nan 8.290 nan 0.000 0.552 77 E N -0.069 120.184 120.200 0.089 0.000 2.130 77 E HA -0.133 4.217 4.350 0.000 0.000 0.196 77 E C 2.567 179.147 176.600 -0.034 0.000 0.998 77 E CA 0.879 57.307 56.400 0.048 0.000 0.806 77 E CB -0.192 29.518 29.700 0.016 0.000 0.738 77 E HN 0.463 nan 8.360 nan 0.000 0.459 78 L N 0.034 121.184 121.223 -0.121 0.000 2.027 78 L HA -0.152 4.188 4.340 0.000 0.000 0.206 78 L C 2.464 179.182 176.870 -0.253 0.000 1.074 78 L CA 0.621 55.352 54.840 -0.182 0.000 0.745 78 L CB -0.435 41.483 42.059 -0.235 0.000 0.898 78 L HN 0.023 nan 8.230 nan 0.000 0.433 79 V N -1.010 118.664 119.914 -0.401 0.000 2.407 79 V HA -0.292 3.828 4.120 0.000 0.000 0.248 79 V C 1.746 177.472 176.094 -0.613 0.000 1.055 79 V CA 1.780 63.716 62.300 -0.606 0.000 1.049 79 V CB -0.667 30.637 31.823 -0.865 0.000 0.662 79 V HN 0.407 nan 8.190 nan 0.000 0.455 80 Y N -0.131 120.148 120.300 -0.035 0.000 2.468 80 Y HA 0.458 5.008 4.550 0.000 0.000 0.268 80 Y C 1.825 177.709 175.900 -0.026 0.000 1.177 80 Y CA 0.406 58.497 58.100 -0.015 0.000 1.265 80 Y CB 0.218 38.683 38.460 0.009 0.000 1.103 80 Y HN 0.303 nan 8.280 nan 0.000 0.522 81 G N 0.523 109.327 108.800 0.006 0.000 2.141 81 G HA2 -0.291 3.669 3.960 0.000 0.000 0.242 81 G HA3 -0.291 3.669 3.960 0.000 0.000 0.242 81 G C 1.054 175.957 174.900 0.005 0.000 0.982 81 G CA 0.328 45.425 45.100 -0.005 0.000 0.662 81 G HN 0.428 nan 8.290 nan 0.000 0.527 82 K N -0.159 120.255 120.400 0.023 0.000 2.418 82 K HA 0.513 4.833 4.320 0.000 0.000 0.195 82 K C 0.948 177.543 176.600 -0.008 0.000 1.035 82 K CA 1.054 57.353 56.287 0.020 0.000 1.003 82 K CB 0.600 33.126 32.500 0.043 0.000 0.793 82 K HN 1.024 nan 8.250 nan 0.000 0.494 83 A N 0.901 123.702 122.820 -0.032 0.000 2.594 83 A HA 0.305 4.625 4.320 0.000 0.000 0.295 83 A C -0.723 176.813 177.584 -0.081 0.000 1.071 83 A CA -0.763 51.244 52.037 -0.050 0.000 0.685 83 A CB 1.300 20.271 19.000 -0.048 0.000 1.285 83 A HN -0.057 nan 8.150 nan 0.000 0.405 84 D N 0.080 120.421 120.400 -0.098 0.000 2.271 84 D HA 0.171 4.811 4.640 0.000 0.000 0.206 84 D C 0.127 176.333 176.300 -0.156 0.000 0.967 84 D CA 1.327 55.245 54.000 -0.137 0.000 0.867 84 D CB 0.682 41.378 40.800 -0.172 0.000 0.960 84 D HN 0.480 nan 8.370 nan 0.000 0.509 85 I N -0.323 120.165 120.570 -0.136 0.000 2.841 85 I HA 0.428 4.598 4.170 0.000 0.000 0.298 85 I C -1.967 174.097 176.117 -0.088 0.000 1.304 85 I CA -0.822 60.404 61.300 -0.123 0.000 1.019 85 I CB 2.173 40.089 38.000 -0.139 0.000 1.282 85 I HN -0.196 nan 8.210 nan 0.000 0.432 86 A N 7.739 130.515 122.820 -0.074 0.000 2.303 86 A HA 0.817 5.137 4.320 0.000 0.000 0.320 86 A C -1.015 176.566 177.584 -0.004 0.000 1.192 86 A CA -0.399 51.610 52.037 -0.047 0.000 0.821 86 A CB 0.633 19.603 19.000 -0.049 0.000 1.188 86 A HN 0.573 nan 8.150 nan 0.000 0.492 87 I N 2.487 123.041 120.570 -0.026 0.000 2.537 87 I HA 0.585 4.755 4.170 0.000 0.000 0.276 87 I C 0.165 176.259 176.117 -0.038 0.000 1.063 87 I CA 0.077 61.355 61.300 -0.037 0.000 1.144 87 I CB 1.223 39.160 38.000 -0.105 0.000 1.252 87 I HN 0.750 nan 8.210 nan 0.000 0.480 88 A N 6.967 129.810 122.820 0.038 0.000 2.612 88 A HA 0.736 5.056 4.320 0.000 0.000 0.293 88 A C -2.766 174.768 177.584 -0.082 0.000 1.075 88 A CA -1.203 50.812 52.037 -0.036 0.000 0.680 88 A CB 1.475 20.440 19.000 -0.059 0.000 1.279 88 A HN 0.327 nan 8.150 nan 0.000 0.411 89 P HA 0.169 nan 4.420 nan 0.000 0.235 89 P C -0.688 176.027 177.300 -0.975 0.000 1.670 89 P CA 0.385 62.645 63.100 -1.401 0.000 1.017 89 P CB -0.505 30.153 31.700 -1.736 0.000 1.945 90 L N 1.799 122.810 121.223 -0.353 0.000 2.272 90 L HA 0.372 4.712 4.340 0.000 0.000 0.289 90 L C 0.032 176.988 176.870 0.143 0.000 1.032 90 L CA -0.025 54.852 54.840 0.062 0.000 0.810 90 L CB 1.272 43.492 42.059 0.269 0.000 1.205 90 L HN -0.099 nan 8.230 nan 0.000 0.422 91 T N 6.329 120.958 114.554 0.126 0.000 2.832 91 T HA 0.389 4.739 4.350 0.000 0.000 0.296 91 T C 0.458 174.958 174.700 -0.333 0.000 0.968 91 T CA -0.035 62.074 62.100 0.015 0.000 1.107 91 T CB 0.145 69.005 68.868 -0.014 0.000 0.916 91 T HN 0.411 nan 8.240 nan 0.000 0.517 92 I N 4.690 124.870 120.570 -0.649 0.000 2.578 92 I HA 0.141 4.312 4.170 0.000 0.000 0.286 92 I C 1.170 177.015 176.117 -0.453 0.000 1.126 92 I CA 0.070 60.727 61.300 -1.071 0.000 1.380 92 I CB -0.134 37.359 38.000 -0.845 0.000 1.408 92 I HN 0.685 nan 8.210 nan 0.000 0.532 93 T N 2.637 117.046 114.554 -0.242 0.000 2.916 93 T HA 0.354 4.704 4.350 0.000 0.000 0.292 93 T C 0.617 175.348 174.700 0.051 0.000 1.055 93 T CA -0.928 61.146 62.100 -0.043 0.000 1.009 93 T CB 1.947 70.839 68.868 0.040 0.000 1.118 93 T HN 0.394 nan 8.240 nan 0.000 0.497 94 L N 2.466 123.715 121.223 0.043 0.000 1.990 94 L HA -0.089 4.251 4.340 0.000 0.000 0.213 94 L C 2.626 179.564 176.870 0.114 0.000 1.072 94 L CA 2.605 57.485 54.840 0.067 0.000 0.755 94 L CB -0.896 41.187 42.059 0.039 0.000 0.889 94 L HN 0.776 nan 8.230 nan 0.000 0.432 95 V N -2.528 117.478 119.914 0.154 0.000 2.490 95 V HA -0.218 3.902 4.120 0.000 0.000 0.250 95 V C 2.568 178.822 176.094 0.266 0.000 1.061 95 V CA 1.885 64.334 62.300 0.248 0.000 1.064 95 V CB -1.104 30.907 31.823 0.314 0.000 0.670 95 V HN 0.472 nan 8.190 nan 0.000 0.461 96 R N 0.037 120.667 120.500 0.218 0.000 2.073 96 R HA -0.027 4.313 4.340 0.000 0.000 0.229 96 R C 2.482 178.796 176.300 0.024 0.000 1.120 96 R CA 1.371 57.496 56.100 0.041 0.000 0.967 96 R CB -0.402 30.064 30.300 0.277 0.000 0.862 96 R HN 0.490 nan 8.270 nan 0.000 0.436 97 E N 0.988 121.309 120.200 0.202 0.000 2.267 97 E HA -0.204 4.146 4.350 0.000 0.000 0.197 97 E C 1.558 178.168 176.600 0.018 0.000 0.998 97 E CA 1.087 57.572 56.400 0.141 0.000 0.830 97 E CB 0.076 29.873 29.700 0.163 0.000 0.751 97 E HN 0.471 nan 8.360 nan 0.000 0.491 98 E N -0.117 120.092 120.200 0.016 0.000 2.208 98 E HA -0.107 4.243 4.350 0.000 0.000 0.193 98 E C 2.023 178.587 176.600 -0.060 0.000 0.988 98 E CA 1.344 57.747 56.400 0.005 0.000 0.828 98 E CB 0.310 30.047 29.700 0.062 0.000 0.763 98 E HN 0.216 nan 8.360 nan 0.000 0.478 99 V N -1.727 118.086 119.914 -0.169 0.000 3.539 99 V HA 0.273 4.393 4.120 0.000 0.000 0.262 99 V C 0.779 176.662 176.094 -0.351 0.000 1.381 99 V CA -0.366 61.770 62.300 -0.273 0.000 1.060 99 V CB -0.104 31.448 31.823 -0.452 0.000 0.842 99 V HN 0.115 nan 8.190 nan 0.000 0.445 100 I N -2.281 118.060 120.570 -0.381 0.000 3.108 100 I HA 0.713 4.883 4.170 0.000 0.000 0.312 100 I C -1.537 174.374 176.117 -0.343 0.000 1.095 100 I CA -0.773 60.288 61.300 -0.398 0.000 1.000 100 I CB 2.291 39.967 38.000 -0.540 0.000 1.229 100 I HN -0.169 nan 8.210 nan 0.000 0.454 101 D N 2.526 122.736 120.400 -0.317 0.000 2.232 101 D HA 0.453 5.093 4.640 0.000 0.000 0.242 101 D C -1.123 175.012 176.300 -0.275 0.000 1.093 101 D CA 0.278 54.151 54.000 -0.213 0.000 0.845 101 D CB 1.636 42.368 40.800 -0.114 0.000 1.124 101 D HN 0.264 nan 8.370 nan 0.000 0.467 102 F N 0.778 120.709 119.950 -0.031 0.000 2.422 102 F HA 0.198 4.725 4.527 0.000 0.000 0.333 102 F C 1.415 177.222 175.800 0.013 0.000 1.095 102 F CA -0.810 57.188 58.000 -0.003 0.000 1.038 102 F CB 1.264 40.261 39.000 -0.005 0.000 1.156 102 F HN 0.128 nan 8.300 nan 0.000 0.483 103 S N 2.229 118.090 115.700 0.269 0.000 2.608 103 S HA 0.266 4.736 4.470 0.000 0.000 0.261 103 S C -0.012 174.684 174.600 0.160 0.000 1.314 103 S CA -1.073 57.238 58.200 0.184 0.000 0.992 103 S CB 0.458 63.775 63.200 0.196 0.000 0.935 103 S HN 0.385 nan 8.310 nan 0.000 0.564 104 K N 2.197 122.659 120.400 0.104 0.000 2.527 104 K HA 0.140 4.460 4.320 0.000 0.000 0.278 104 K C -2.228 174.408 176.600 0.059 0.000 0.981 104 K CA -1.421 54.901 56.287 0.059 0.000 1.009 104 K CB -0.533 31.996 32.500 0.048 0.000 0.895 104 K HN 0.553 nan 8.250 nan 0.000 0.493 105 P HA -0.058 nan 4.420 nan 0.000 0.265 105 P C 0.215 177.508 177.300 -0.012 0.000 1.193 105 P CA 0.172 63.198 63.100 -0.123 0.000 0.765 105 P CB 0.105 31.684 31.700 -0.201 0.000 0.823 106 F N 0.895 120.897 119.950 0.086 0.000 2.727 106 F HA 0.518 5.045 4.527 0.000 0.000 0.302 106 F C 0.534 176.412 175.800 0.129 0.000 1.097 106 F CA -0.466 57.609 58.000 0.125 0.000 1.330 106 F CB 0.139 39.253 39.000 0.190 0.000 1.084 106 F HN 0.115 nan 8.300 nan 0.000 0.578 107 M N 0.267 119.741 119.600 -0.211 0.000 2.426 107 M HA 0.404 4.884 4.480 0.000 0.000 0.289 107 M C -1.506 174.569 176.300 -0.376 0.000 1.168 107 M CA -0.254 54.934 55.300 -0.187 0.000 0.933 107 M CB 2.108 34.661 32.600 -0.078 0.000 1.750 107 M HN -0.128 nan 8.290 nan 0.000 0.494 108 S N 4.872 120.389 115.700 -0.305 0.000 2.541 108 S HA 0.886 5.356 4.470 0.000 0.000 0.283 108 S C -1.049 173.326 174.600 -0.375 0.000 1.196 108 S CA -0.766 57.240 58.200 -0.323 0.000 1.062 108 S CB 1.243 64.319 63.200 -0.206 0.000 1.009 108 S HN 0.540 nan 8.310 nan 0.000 0.502 109 L N -0.113 120.864 121.223 -0.409 0.000 2.801 109 L HA 1.040 5.380 4.340 0.000 0.000 0.264 109 L C -0.362 176.323 176.870 -0.309 0.000 1.086 109 L CA -0.758 53.868 54.840 -0.356 0.000 0.920 109 L CB 0.904 42.686 42.059 -0.462 0.000 1.529 109 L HN 0.765 nan 8.230 nan 0.000 0.399 110 G N -0.314 108.330 108.800 -0.261 0.000 2.649 110 G HA2 0.617 4.577 3.960 0.000 0.000 0.290 110 G HA3 0.617 4.577 3.960 0.000 0.000 0.290 110 G C -1.306 173.426 174.900 -0.280 0.000 1.426 110 G CA -0.847 44.076 45.100 -0.295 0.000 0.794 110 G HN 0.646 nan 8.290 nan 0.000 0.483 111 I N 1.368 121.706 120.570 -0.387 0.000 2.692 111 I HA 0.344 4.514 4.170 0.000 0.000 0.284 111 I C 0.942 176.918 176.117 -0.235 0.000 1.159 111 I CA 0.662 61.755 61.300 -0.345 0.000 1.423 111 I CB 1.145 38.815 38.000 -0.550 0.000 1.380 111 I HN 0.650 nan 8.210 nan 0.000 0.580 112 S N 5.603 121.217 115.700 -0.144 0.000 2.705 112 S HA 0.707 5.177 4.470 0.000 0.000 0.280 112 S C -0.817 173.748 174.600 -0.058 0.000 1.174 112 S CA -0.992 57.159 58.200 -0.081 0.000 0.823 112 S CB 1.402 64.575 63.200 -0.045 0.000 1.162 112 S HN 0.365 nan 8.310 nan 0.000 0.487 113 I N 1.458 122.010 120.570 -0.029 0.000 2.362 113 I HA 0.405 4.575 4.170 0.000 0.000 0.289 113 I C -0.339 175.785 176.117 0.011 0.000 0.994 113 I CA -0.453 60.833 61.300 -0.024 0.000 1.158 113 I CB 1.680 39.663 38.000 -0.028 0.000 1.315 113 I HN 0.638 nan 8.210 nan 0.000 0.451 114 M N 8.517 128.139 119.600 0.036 0.000 2.157 114 M HA 0.598 5.078 4.480 0.000 0.000 0.354 114 M C -0.986 175.362 176.300 0.081 0.000 1.170 114 M CA -0.520 54.834 55.300 0.090 0.000 1.060 114 M CB 1.047 33.753 32.600 0.176 0.000 1.615 114 M HN 0.617 nan 8.290 nan 0.000 0.460 115 I N 1.421 122.031 120.570 0.068 0.000 2.646 115 I HA 0.607 4.777 4.170 0.000 0.000 0.299 115 I C -0.809 175.350 176.117 0.069 0.000 1.036 115 I CA -1.183 60.153 61.300 0.059 0.000 1.074 115 I CB 1.756 39.776 38.000 0.034 0.000 1.258 115 I HN 0.614 nan 8.210 nan 0.000 0.430 116 K N 3.808 124.252 120.400 0.073 0.000 2.382 116 K HA 0.160 4.480 4.320 0.000 0.000 0.275 116 K C -0.346 176.282 176.600 0.047 0.000 1.009 116 K CA 0.042 56.367 56.287 0.063 0.000 0.970 116 K CB 0.570 33.110 32.500 0.067 0.000 0.934 116 K HN 0.589 nan 8.250 nan 0.000 0.479 117 K N 2.193 122.617 120.400 0.040 0.000 2.511 117 K HA 0.020 4.340 4.320 0.000 0.000 0.280 117 K C 0.778 177.395 176.600 0.028 0.000 1.008 117 K CA 1.232 57.538 56.287 0.031 0.000 1.050 117 K CB 0.192 32.708 32.500 0.027 0.000 0.889 117 K HN 0.911 nan 8.250 nan 0.000 0.484 118 G N 2.134 110.948 108.800 0.024 0.000 2.195 118 G HA2 -0.239 3.721 3.960 0.000 0.000 0.224 118 G HA3 -0.239 3.721 3.960 0.000 0.000 0.224 118 G C 0.212 175.123 174.900 0.019 0.000 0.990 118 G CA -0.104 45.008 45.100 0.020 0.000 0.639 118 G HN 0.583 nan 8.290 nan 0.000 0.514 119 T N 3.817 118.385 114.554 0.023 0.000 2.867 119 T HA 0.432 4.782 4.350 0.000 0.000 0.297 119 T C -1.833 172.874 174.700 0.011 0.000 0.989 119 T CA 0.376 62.488 62.100 0.021 0.000 1.159 119 T CB 1.399 70.282 68.868 0.025 0.000 0.928 119 T HN 0.193 nan 8.240 nan 0.000 0.538 120 P HA 0.471 nan 4.420 nan 0.000 0.219 120 P C -0.809 176.487 177.300 -0.007 0.000 1.832 120 P CA -0.250 62.851 63.100 0.001 0.000 1.014 120 P CB -0.379 31.322 31.700 0.002 0.000 1.939 121 I N 0.699 121.263 120.570 -0.010 0.000 2.533 121 I HA 0.226 4.396 4.170 0.000 0.000 0.290 121 I C 1.047 177.155 176.117 -0.015 0.000 1.056 121 I CA -0.199 61.087 61.300 -0.022 0.000 1.057 121 I CB 2.719 40.695 38.000 -0.041 0.000 1.240 121 I HN -0.047 nan 8.210 nan 0.000 0.423 122 E N 2.129 122.320 120.200 -0.015 0.000 2.372 122 E HA 0.183 4.533 4.350 0.000 0.000 0.201 122 E C -0.105 176.492 176.600 -0.006 0.000 0.938 122 E CA 0.126 56.522 56.400 -0.007 0.000 0.944 122 E CB 0.696 30.393 29.700 -0.004 0.000 0.937 122 E HN 0.646 nan 8.360 nan 0.000 0.495 123 S N -1.311 114.382 115.700 -0.012 0.000 2.625 123 S HA 0.614 5.084 4.470 0.000 0.000 0.271 123 S C 0.743 175.341 174.600 -0.003 0.000 1.161 123 S CA -0.385 57.818 58.200 0.005 0.000 0.820 123 S CB 1.363 64.573 63.200 0.016 0.000 1.137 123 S HN -0.008 nan 8.310 nan 0.000 0.470 124 A N 0.905 123.761 122.820 0.060 0.000 1.892 124 A HA -0.143 4.177 4.320 0.000 0.000 0.218 124 A C 1.971 179.581 177.584 0.044 0.000 1.188 124 A CA 2.128 54.228 52.037 0.105 0.000 0.631 124 A CB -1.336 17.907 19.000 0.404 0.000 0.822 124 A HN 0.968 nan 8.150 nan 0.000 0.447 125 E N -0.340 119.886 120.200 0.043 0.000 2.058 125 E HA -0.272 4.078 4.350 0.000 0.000 0.194 125 E C 1.455 178.037 176.600 -0.029 0.000 0.997 125 E CA 1.546 57.946 56.400 -0.001 0.000 0.801 125 E CB -0.207 29.486 29.700 -0.013 0.000 0.746 125 E HN 0.571 nan 8.360 nan 0.000 0.450 126 D N 0.624 121.002 120.400 -0.038 0.000 2.116 126 D HA -0.199 4.441 4.640 0.000 0.000 0.193 126 D C 2.154 178.398 176.300 -0.092 0.000 0.998 126 D CA 0.890 54.859 54.000 -0.052 0.000 0.836 126 D CB -0.436 40.337 40.800 -0.045 0.000 0.951 126 D HN 0.246 nan 8.370 nan 0.000 0.449 127 L N 0.939 122.060 121.223 -0.170 0.000 2.013 127 L HA -0.221 4.119 4.340 0.000 0.000 0.212 127 L C 2.552 179.282 176.870 -0.233 0.000 1.073 127 L CA 1.664 56.300 54.840 -0.340 0.000 0.753 127 L CB -0.595 41.001 42.059 -0.771 0.000 0.890 127 L HN 0.109 nan 8.230 nan 0.000 0.432 128 S N -0.850 114.770 115.700 -0.133 0.000 2.447 128 S HA -0.155 4.315 4.470 0.000 0.000 0.233 128 S C 1.646 176.251 174.600 0.007 0.000 1.006 128 S CA 0.802 59.006 58.200 0.006 0.000 0.957 128 S CB -0.213 63.024 63.200 0.062 0.000 0.773 128 S HN 0.408 nan 8.310 nan 0.000 0.507 129 K N 0.729 121.116 120.400 -0.022 0.000 2.397 129 K HA 0.191 4.511 4.320 0.000 0.000 0.202 129 K C 0.116 176.702 176.600 -0.023 0.000 1.022 129 K CA -0.073 56.205 56.287 -0.016 0.000 1.141 129 K CB 0.373 32.862 32.500 -0.018 0.000 0.857 129 K HN 0.672 nan 8.250 nan 0.000 0.514 130 Q N -1.645 118.134 119.800 -0.036 0.000 2.626 130 Q HA 0.276 4.616 4.340 0.000 0.000 0.300 130 Q C 0.246 176.200 176.000 -0.076 0.000 0.988 130 Q CA -0.834 54.944 55.803 -0.040 0.000 0.761 130 Q CB 1.029 29.749 28.738 -0.030 0.000 1.494 130 Q HN -0.034 nan 8.270 nan 0.000 0.439 131 T N -5.173 109.338 114.554 -0.072 0.000 3.009 131 T HA 0.137 4.487 4.350 0.000 0.000 0.267 131 T C 0.946 175.615 174.700 -0.052 0.000 0.942 131 T CA 0.454 62.487 62.100 -0.111 0.000 0.883 131 T CB 0.112 68.934 68.868 -0.077 0.000 1.192 131 T HN 0.298 nan 8.240 nan 0.000 0.524 132 E N 1.385 121.574 120.200 -0.019 0.000 2.070 132 E HA 0.064 4.414 4.350 0.000 0.000 0.197 132 E C 0.716 177.331 176.600 0.026 0.000 1.004 132 E CA 0.974 57.377 56.400 0.006 0.000 0.805 132 E CB -0.335 29.369 29.700 0.008 0.000 0.744 132 E HN 0.742 nan 8.360 nan 0.000 0.451 133 I N 0.734 121.323 120.570 0.032 0.000 2.304 133 I HA 0.394 4.564 4.170 0.000 0.000 0.291 133 I C 0.378 176.561 176.117 0.110 0.000 1.018 133 I CA -0.645 60.698 61.300 0.072 0.000 1.260 133 I CB 1.171 39.205 38.000 0.057 0.000 1.390 133 I HN 0.155 nan 8.210 nan 0.000 0.475 134 A N 7.077 129.981 122.820 0.139 0.000 2.313 134 A HA 0.650 4.970 4.320 0.000 0.000 0.261 134 A C -0.842 176.821 177.584 0.132 0.000 1.090 134 A CA 0.083 52.216 52.037 0.160 0.000 0.807 134 A CB 0.374 19.531 19.000 0.262 0.000 1.055 134 A HN 0.711 nan 8.150 nan 0.000 0.492 135 Y N -2.638 117.692 120.300 0.049 0.000 2.592 135 Y HA 0.736 5.286 4.550 0.000 0.000 0.334 135 Y C -0.021 175.812 175.900 -0.111 0.000 1.136 135 Y CA -0.572 57.372 58.100 -0.261 0.000 1.042 135 Y CB 0.647 38.995 38.460 -0.186 0.000 1.325 135 Y HN 1.139 nan 8.280 nan 0.000 0.457 136 G N -0.019 108.759 108.800 -0.038 0.000 2.706 136 G HA2 0.666 4.626 3.960 0.000 0.000 0.307 136 G HA3 0.666 4.626 3.960 0.000 0.000 0.307 136 G C -1.318 173.732 174.900 0.250 0.000 1.307 136 G CA -0.420 44.704 45.100 0.040 0.000 0.790 136 G HN 1.268 nan 8.290 nan 0.000 0.503 137 T N -2.533 112.289 114.554 0.448 0.000 2.841 137 T HA 0.618 4.968 4.350 0.000 0.000 0.296 137 T C -0.737 174.364 174.700 0.668 0.000 1.166 137 T CA -0.624 61.755 62.100 0.464 0.000 1.007 137 T CB 1.637 70.775 68.868 0.450 0.000 1.253 137 T HN 0.973 nan 8.240 nan 0.000 0.511 138 L N 1.906 123.434 121.223 0.508 0.000 2.525 138 L HA 0.237 4.577 4.340 0.000 0.000 0.278 138 L C 1.303 178.372 176.870 0.332 0.000 1.218 138 L CA 0.577 55.675 54.840 0.430 0.000 0.878 138 L CB 0.145 42.394 42.059 0.316 0.000 1.127 138 L HN 0.863 nan 8.230 nan 0.000 0.492 139 D N 0.989 121.558 120.400 0.281 0.000 2.178 139 D HA -0.086 4.554 4.640 0.000 0.000 0.202 139 D C 1.003 177.341 176.300 0.063 0.000 0.974 139 D CA 1.292 55.376 54.000 0.140 0.000 0.841 139 D CB 0.517 41.403 40.800 0.144 0.000 0.953 139 D HN 0.604 nan 8.370 nan 0.000 0.478 140 S N -0.944 114.831 115.700 0.125 0.000 2.754 140 S HA 0.462 4.932 4.470 0.000 0.000 0.247 140 S C 0.339 175.022 174.600 0.139 0.000 1.031 140 S CA -0.217 58.051 58.200 0.113 0.000 1.014 140 S CB 1.101 64.382 63.200 0.134 0.000 0.918 140 S HN 0.279 nan 8.310 nan 0.000 0.519 141 G N 0.917 109.782 108.800 0.108 0.000 3.075 141 G HA2 0.437 4.397 3.960 0.000 0.000 0.253 141 G HA3 0.437 4.397 3.960 0.000 0.000 0.253 141 G C 0.819 175.742 174.900 0.038 0.000 1.353 141 G CA 0.053 45.191 45.100 0.064 0.000 1.051 141 G HN 0.269 nan 8.290 nan 0.000 0.553 142 S N -1.344 114.355 115.700 -0.002 0.000 2.428 142 S HA -0.083 4.387 4.470 0.000 0.000 0.230 142 S C 2.061 176.671 174.600 0.016 0.000 1.014 142 S CA 1.938 60.141 58.200 0.004 0.000 0.957 142 S CB -0.531 62.654 63.200 -0.025 0.000 0.784 142 S HN 0.445 nan 8.310 nan 0.000 0.499 143 T N 2.503 117.064 114.554 0.011 0.000 2.652 143 T HA -0.108 4.242 4.350 0.000 0.000 0.267 143 T C 1.745 176.601 174.700 0.261 0.000 1.039 143 T CA 1.732 63.885 62.100 0.088 0.000 1.153 143 T CB -0.359 68.554 68.868 0.075 0.000 0.863 143 T HN 0.515 nan 8.240 nan 0.000 0.428 144 K N 0.635 121.159 120.400 0.206 0.000 2.103 144 K HA -0.188 4.132 4.320 0.000 0.000 0.207 144 K C 2.385 178.978 176.600 -0.013 0.000 1.048 144 K CA 1.650 58.055 56.287 0.197 0.000 0.930 144 K CB -0.070 32.474 32.500 0.073 0.000 0.716 144 K HN 0.279 nan 8.250 nan 0.000 0.444 145 E N 0.081 120.255 120.200 -0.044 0.000 2.072 145 E HA -0.194 4.156 4.350 0.000 0.000 0.191 145 E C 1.694 178.200 176.600 -0.156 0.000 0.985 145 E CA 1.148 57.463 56.400 -0.143 0.000 0.801 145 E CB -0.361 29.299 29.700 -0.068 0.000 0.750 145 E HN 0.349 nan 8.360 nan 0.000 0.452 146 F N -0.133 119.689 119.950 -0.214 0.000 2.091 146 F HA -0.210 4.317 4.527 0.000 0.000 0.299 146 F C 1.589 177.150 175.800 -0.399 0.000 1.103 146 F CA 1.653 59.459 58.000 -0.323 0.000 1.228 146 F CB -0.358 38.384 39.000 -0.430 0.000 0.984 146 F HN 0.068 nan 8.300 nan 0.000 0.477 147 F N 0.438 120.310 119.950 -0.131 0.000 2.163 147 F HA -0.037 4.490 4.527 0.000 0.000 0.297 147 F C 2.717 178.132 175.800 -0.642 0.000 1.094 147 F CA 1.611 59.500 58.000 -0.185 0.000 1.290 147 F CB -0.851 38.287 39.000 0.231 0.000 1.017 147 F HN -0.132 nan 8.300 nan 0.000 0.483 148 R N 0.160 120.033 120.500 -1.045 0.000 2.096 148 R HA -0.139 4.201 4.340 0.000 0.000 0.235 148 R C 2.033 177.905 176.300 -0.714 0.000 1.127 148 R CA 1.188 56.339 56.100 -1.583 0.000 0.968 148 R CB 0.050 29.618 30.300 -1.221 0.000 0.861 148 R HN 0.050 nan 8.270 nan 0.000 0.440 149 R N -0.048 120.162 120.500 -0.484 0.000 2.189 149 R HA 0.127 4.467 4.340 0.000 0.000 0.203 149 R C 0.913 177.036 176.300 -0.295 0.000 1.012 149 R CA 0.173 56.083 56.100 -0.316 0.000 1.015 149 R CB -0.577 29.575 30.300 -0.246 0.000 0.938 149 R HN 0.002 nan 8.270 nan 0.000 0.472 150 S N 1.225 116.676 115.700 -0.415 0.000 2.549 150 S HA 0.050 4.521 4.470 0.000 0.000 0.286 150 S C 0.726 175.246 174.600 -0.133 0.000 1.314 150 S CA 0.088 58.069 58.200 -0.365 0.000 1.062 150 S CB 0.592 63.464 63.200 -0.547 0.000 0.865 150 S HN 0.148 nan 8.310 nan 0.000 0.498 151 K N 3.502 123.847 120.400 -0.092 0.000 2.387 151 K HA 0.293 4.613 4.320 0.000 0.000 0.203 151 K C -0.172 176.412 176.600 -0.027 0.000 1.030 151 K CA -0.079 56.188 56.287 -0.034 0.000 1.099 151 K CB 0.245 32.725 32.500 -0.033 0.000 0.863 151 K HN 0.594 nan 8.250 nan 0.000 0.529 152 I N 1.373 121.921 120.570 -0.036 0.000 2.588 152 I HA -0.055 4.115 4.170 0.000 0.000 0.283 152 I C 1.644 177.693 176.117 -0.114 0.000 1.119 152 I CA -0.208 61.034 61.300 -0.096 0.000 1.419 152 I CB 1.309 39.224 38.000 -0.141 0.000 1.394 152 I HN 0.142 nan 8.210 nan 0.000 0.562 153 A N 6.268 129.010 122.820 -0.130 0.000 1.873 153 A HA -0.145 4.175 4.320 0.000 0.000 0.218 153 A C 2.118 179.673 177.584 -0.050 0.000 1.193 153 A CA 1.915 53.910 52.037 -0.070 0.000 0.629 153 A CB -0.686 18.273 19.000 -0.069 0.000 0.826 153 A HN 0.633 nan 8.150 nan 0.000 0.447 154 V N -0.914 118.896 119.914 -0.173 0.000 2.358 154 V HA -0.195 3.925 4.120 0.000 0.000 0.246 154 V C 2.349 178.544 176.094 0.168 0.000 1.047 154 V CA 1.881 64.125 62.300 -0.094 0.000 1.035 154 V CB -1.089 30.582 31.823 -0.252 0.000 0.658 154 V HN 0.534 nan 8.190 nan 0.000 0.452 155 F N 0.662 120.739 119.950 0.212 0.000 2.186 155 F HA -0.118 4.409 4.527 0.000 0.000 0.299 155 F C 2.394 178.423 175.800 0.382 0.000 1.090 155 F CA 1.024 59.231 58.000 0.346 0.000 1.307 155 F CB -1.198 37.835 39.000 0.055 0.000 1.019 155 F HN 0.285 nan 8.300 nan 0.000 0.489 156 D N 0.796 121.416 120.400 0.366 0.000 2.092 156 D HA -0.232 4.408 4.640 0.000 0.000 0.193 156 D C 2.158 178.665 176.300 0.344 0.000 0.994 156 D CA 1.402 55.591 54.000 0.315 0.000 0.828 156 D CB -0.071 40.831 40.800 0.170 0.000 0.963 156 D HN 0.267 nan 8.370 nan 0.000 0.450 157 K N -0.462 120.098 120.400 0.268 0.000 2.097 157 K HA -0.111 4.209 4.320 0.000 0.000 0.206 157 K C 2.468 179.265 176.600 0.329 0.000 1.049 157 K CA 1.074 57.504 56.287 0.238 0.000 0.933 157 K CB 0.020 32.619 32.500 0.166 0.000 0.717 157 K HN 0.210 nan 8.250 nan 0.000 0.442 158 M N -0.784 119.081 119.600 0.442 0.000 2.200 158 M HA -0.176 4.304 4.480 0.000 0.000 0.265 158 M C 1.998 178.589 176.300 0.486 0.000 1.066 158 M CA 1.263 56.878 55.300 0.525 0.000 1.127 158 M CB -0.337 32.580 32.600 0.529 0.000 1.379 158 M HN 0.404 nan 8.290 nan 0.000 0.420 159 W N 1.349 122.849 121.300 0.333 0.000 2.381 159 W HA -0.171 4.489 4.660 0.000 0.000 0.301 159 W C 1.616 178.242 176.519 0.178 0.000 1.205 159 W CA 1.760 59.261 57.345 0.259 0.000 1.285 159 W CB -0.248 29.387 29.460 0.292 0.000 1.133 159 W HN 0.166 nan 8.180 nan 0.000 0.521 160 T N 0.492 115.097 114.554 0.085 0.000 2.746 160 T HA -0.323 4.027 4.350 0.000 0.000 0.267 160 T C 1.352 175.991 174.700 -0.101 0.000 1.039 160 T CA 1.985 64.041 62.100 -0.073 0.000 1.142 160 T CB -1.082 67.833 68.868 0.078 0.000 0.866 160 T HN 0.353 nan 8.240 nan 0.000 0.444 161 Y N 1.766 122.012 120.300 -0.090 0.000 2.097 161 Y HA -0.151 4.399 4.550 0.000 0.000 0.282 161 Y C 2.297 178.035 175.900 -0.270 0.000 1.152 161 Y CA 1.367 59.376 58.100 -0.151 0.000 1.136 161 Y CB -0.490 37.901 38.460 -0.115 0.000 0.975 161 Y HN 0.109 nan 8.280 nan 0.000 0.498 162 M N 0.416 119.633 119.600 -0.639 0.000 2.132 162 M HA -0.152 4.328 4.480 0.000 0.000 0.263 162 M C 2.276 178.233 176.300 -0.573 0.000 1.065 162 M CA 2.144 56.965 55.300 -0.798 0.000 1.122 162 M CB -0.346 32.070 32.600 -0.307 0.000 1.365 162 M HN 0.340 nan 8.290 nan 0.000 0.411 163 R N 0.372 120.478 120.500 -0.657 0.000 2.127 163 R HA -0.088 4.252 4.340 0.000 0.000 0.238 163 R C 1.542 177.651 176.300 -0.319 0.000 1.134 163 R CA 1.888 57.614 56.100 -0.624 0.000 0.975 163 R CB -0.775 28.805 30.300 -1.199 0.000 0.865 163 R HN 0.377 nan 8.270 nan 0.000 0.447 164 S N -0.836 114.654 115.700 -0.349 0.000 2.629 164 S HA 0.486 4.956 4.470 0.000 0.000 0.236 164 S C 0.505 174.946 174.600 -0.265 0.000 1.010 164 S CA -0.399 57.659 58.200 -0.237 0.000 0.981 164 S CB 0.754 63.843 63.200 -0.184 0.000 0.919 164 S HN 0.436 nan 8.310 nan 0.000 0.514 165 A N 1.953 124.511 122.820 -0.436 0.000 2.477 165 A HA 0.542 4.863 4.320 0.000 0.000 0.246 165 A C 0.189 177.615 177.584 -0.262 0.000 1.078 165 A CA 0.120 51.886 52.037 -0.451 0.000 0.770 165 A CB 0.207 18.667 19.000 -0.900 0.000 1.011 165 A HN 0.364 nan 8.150 nan 0.000 0.494 166 E N 2.493 122.594 120.200 -0.165 0.000 2.246 166 E HA 0.434 4.784 4.350 0.000 0.000 0.266 166 E C -2.202 174.353 176.600 -0.076 0.000 0.880 166 E CA -1.281 55.058 56.400 -0.102 0.000 0.762 166 E CB 1.466 31.123 29.700 -0.072 0.000 1.180 166 E HN 0.736 nan 8.360 nan 0.000 0.416 167 P HA 0.116 nan 4.420 nan 0.000 0.274 167 P C 0.147 177.387 177.300 -0.099 0.000 1.260 167 P CA -0.489 62.569 63.100 -0.069 0.000 0.793 167 P CB 0.590 32.256 31.700 -0.057 0.000 1.048 168 S N -0.736 114.923 115.700 -0.068 0.000 2.573 168 S HA -0.003 4.467 4.470 0.000 0.000 0.297 168 S C 1.310 175.807 174.600 -0.171 0.000 1.280 168 S CA -0.174 57.983 58.200 -0.072 0.000 1.061 168 S CB -0.157 63.071 63.200 0.047 0.000 0.812 168 S HN 0.346 nan 8.310 nan 0.000 0.500 169 V N 3.580 123.266 119.914 -0.380 0.000 3.506 169 V HA 0.359 4.479 4.120 0.000 0.000 0.263 169 V C 0.389 176.301 176.094 -0.304 0.000 1.203 169 V CA 0.117 62.196 62.300 -0.370 0.000 1.133 169 V CB -1.006 30.526 31.823 -0.485 0.000 0.802 169 V HN 0.606 nan 8.190 nan 0.000 0.459 170 F N 1.701 121.708 119.950 0.095 0.000 2.382 170 F HA 0.665 5.192 4.527 0.000 0.000 0.331 170 F C 0.387 176.257 175.800 0.117 0.000 1.121 170 F CA -0.619 57.472 58.000 0.151 0.000 1.183 170 F CB 1.275 40.351 39.000 0.127 0.000 1.207 170 F HN 0.044 nan 8.300 nan 0.000 0.555 171 V N 0.087 120.212 119.914 0.352 0.000 3.074 171 V HA 0.605 4.725 4.120 0.000 0.000 0.314 171 V C 0.459 176.668 176.094 0.192 0.000 1.117 171 V CA -1.129 61.280 62.300 0.182 0.000 1.014 171 V CB 2.004 33.870 31.823 0.072 0.000 1.057 171 V HN 0.698 nan 8.190 nan 0.000 0.438 172 R N 0.675 121.248 120.500 0.121 0.000 2.075 172 R HA 0.202 4.542 4.340 0.000 0.000 0.226 172 R C 0.818 177.203 176.300 0.142 0.000 1.114 172 R CA 1.537 57.707 56.100 0.117 0.000 0.972 172 R CB -0.030 30.314 30.300 0.073 0.000 0.869 172 R HN 1.046 nan 8.270 nan 0.000 0.437 173 T N -5.089 109.543 114.554 0.129 0.000 2.883 173 T HA 0.229 4.579 4.350 0.000 0.000 0.301 173 T C 0.797 175.591 174.700 0.157 0.000 1.158 173 T CA -0.822 61.370 62.100 0.153 0.000 1.007 173 T CB 1.849 70.779 68.868 0.102 0.000 1.186 173 T HN -0.130 nan 8.240 nan 0.000 0.499 174 T N 1.512 116.204 114.554 0.231 0.000 2.653 174 T HA -0.168 4.182 4.350 0.000 0.000 0.268 174 T C 2.361 177.125 174.700 0.106 0.000 1.035 174 T CA 2.149 64.408 62.100 0.264 0.000 1.154 174 T CB -0.900 68.156 68.868 0.312 0.000 0.862 174 T HN 0.890 nan 8.240 nan 0.000 0.441 175 A N 0.976 123.851 122.820 0.091 0.000 1.978 175 A HA -0.162 4.158 4.320 0.000 0.000 0.220 175 A C 2.199 179.772 177.584 -0.018 0.000 1.170 175 A CA 1.988 54.054 52.037 0.048 0.000 0.636 175 A CB -0.541 18.492 19.000 0.055 0.000 0.810 175 A HN 0.670 nan 8.150 nan 0.000 0.448 176 E N -0.637 119.537 120.200 -0.044 0.000 2.158 176 E HA -0.029 4.322 4.350 0.000 0.000 0.191 176 E C 2.043 178.521 176.600 -0.203 0.000 0.982 176 E CA 0.741 57.088 56.400 -0.088 0.000 0.823 176 E CB -0.369 29.302 29.700 -0.049 0.000 0.766 176 E HN 0.490 nan 8.360 nan 0.000 0.468 177 G N 0.810 109.378 108.800 -0.387 0.000 2.418 177 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 177 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 177 G C 1.619 176.215 174.900 -0.506 0.000 1.158 177 G CA 1.019 45.601 45.100 -0.864 0.000 0.771 177 G HN 0.212 nan 8.290 nan 0.000 0.545 178 V N 1.591 121.342 119.914 -0.271 0.000 2.307 178 V HA -0.101 4.019 4.120 0.000 0.000 0.245 178 V C 3.333 179.424 176.094 -0.005 0.000 1.045 178 V CA 1.975 64.266 62.300 -0.014 0.000 1.024 178 V CB -1.013 30.849 31.823 0.065 0.000 0.651 178 V HN 0.463 nan 8.190 nan 0.000 0.449 179 A N 0.063 122.862 122.820 -0.036 0.000 1.908 179 A HA -0.282 4.038 4.320 0.000 0.000 0.218 179 A C 2.414 179.971 177.584 -0.045 0.000 1.181 179 A CA 2.232 54.251 52.037 -0.029 0.000 0.627 179 A CB -0.604 18.375 19.000 -0.035 0.000 0.818 179 A HN 0.493 nan 8.150 nan 0.000 0.445 180 R N -0.481 119.958 120.500 -0.102 0.000 2.073 180 R HA -0.100 4.240 4.340 0.000 0.000 0.234 180 R C 1.972 178.287 176.300 0.024 0.000 1.134 180 R CA 1.720 57.727 56.100 -0.154 0.000 0.952 180 R CB -0.480 29.549 30.300 -0.451 0.000 0.850 180 R HN 0.294 nan 8.270 nan 0.000 0.433 181 V N 1.191 121.222 119.914 0.194 0.000 2.282 181 V HA -0.299 3.821 4.120 0.000 0.000 0.249 181 V C 2.343 178.516 176.094 0.132 0.000 1.057 181 V CA 2.143 64.598 62.300 0.258 0.000 1.032 181 V CB -0.513 31.448 31.823 0.230 0.000 0.645 181 V HN 0.409 nan 8.190 nan 0.000 0.447 182 R N 0.303 120.850 120.500 0.079 0.000 2.237 182 R HA -0.093 4.247 4.340 0.000 0.000 0.219 182 R C 2.065 178.387 176.300 0.037 0.000 1.080 182 R CA 1.200 57.331 56.100 0.052 0.000 0.995 182 R CB -0.131 30.190 30.300 0.036 0.000 0.875 182 R HN 0.645 nan 8.270 nan 0.000 0.462 183 K N -1.147 119.269 120.400 0.028 0.000 2.374 183 K HA 0.201 4.521 4.320 0.000 0.000 0.202 183 K C 0.721 177.332 176.600 0.018 0.000 1.040 183 K CA 0.238 56.532 56.287 0.013 0.000 1.085 183 K CB 0.800 33.295 32.500 -0.009 0.000 0.873 183 K HN -0.178 nan 8.250 nan 0.000 0.539 184 S N 1.424 117.149 115.700 0.042 0.000 2.556 184 S HA 0.159 4.629 4.470 0.000 0.000 0.216 184 S C -0.319 174.319 174.600 0.063 0.000 0.970 184 S CA -0.240 57.992 58.200 0.054 0.000 0.912 184 S CB -0.027 63.230 63.200 0.095 0.000 0.790 184 S HN 0.382 nan 8.310 nan 0.000 0.504 185 K N 0.023 120.456 120.400 0.055 0.000 3.209 185 K HA -0.203 4.117 4.320 0.000 0.000 0.289 185 K C 0.706 177.338 176.600 0.053 0.000 1.191 185 K CA 0.407 56.722 56.287 0.047 0.000 0.851 185 K CB -1.914 30.607 32.500 0.034 0.000 1.242 185 K HN 0.566 nan 8.250 nan 0.000 0.480 186 G N -0.345 108.498 108.800 0.071 0.000 2.168 186 G HA2 -0.240 3.720 3.960 0.000 0.000 0.197 186 G HA3 -0.240 3.720 3.960 0.000 0.000 0.197 186 G C 0.442 175.389 174.900 0.078 0.000 0.997 186 G CA 0.244 45.384 45.100 0.067 0.000 0.658 186 G HN 0.134 nan 8.290 nan 0.000 0.513 187 K N -0.722 119.740 120.400 0.103 0.000 2.358 187 K HA 0.294 4.614 4.320 0.000 0.000 0.200 187 K C -0.210 176.508 176.600 0.197 0.000 1.030 187 K CA -0.199 56.156 56.287 0.114 0.000 1.097 187 K CB 0.835 33.389 32.500 0.090 0.000 0.862 187 K HN 0.483 nan 8.250 nan 0.000 0.534 188 Y N 0.872 121.211 120.300 0.064 0.000 2.361 188 Y HA 0.499 5.049 4.550 0.000 0.000 0.337 188 Y C -1.246 174.727 175.900 0.122 0.000 0.965 188 Y CA -1.330 56.825 58.100 0.091 0.000 1.091 188 Y CB 1.563 40.059 38.460 0.061 0.000 1.182 188 Y HN 0.001 nan 8.280 nan 0.000 0.450 189 A N 5.291 127.930 122.820 -0.301 0.000 2.337 189 A HA 0.588 4.908 4.320 0.000 0.000 0.329 189 A C -2.284 175.051 177.584 -0.415 0.000 1.146 189 A CA -0.524 51.389 52.037 -0.207 0.000 0.800 189 A CB 0.601 19.547 19.000 -0.089 0.000 1.220 189 A HN 0.698 nan 8.150 nan 0.000 0.472 190 Y N 2.061 122.207 120.300 -0.256 0.000 2.352 190 Y HA 0.612 5.162 4.550 0.000 0.000 0.339 190 Y C -1.020 174.877 175.900 -0.006 0.000 0.992 190 Y CA -1.262 56.765 58.100 -0.122 0.000 1.100 190 Y CB 1.312 39.833 38.460 0.101 0.000 1.192 190 Y HN 0.553 nan 8.280 nan 0.000 0.458 191 L N 7.997 129.014 121.223 -0.344 0.000 2.264 191 L HA 0.616 4.956 4.340 0.000 0.000 0.289 191 L C -0.537 175.995 176.870 -0.562 0.000 1.044 191 L CA -0.349 54.318 54.840 -0.289 0.000 0.807 191 L CB 0.756 42.788 42.059 -0.045 0.000 1.192 191 L HN 0.704 nan 8.230 nan 0.000 0.425 192 L N -0.277 120.719 121.223 -0.379 0.000 2.801 192 L HA 0.642 4.982 4.340 0.000 0.000 0.264 192 L C -1.052 175.749 176.870 -0.116 0.000 1.086 192 L CA -1.109 53.556 54.840 -0.291 0.000 0.920 192 L CB 1.862 43.736 42.059 -0.308 0.000 1.529 192 L HN 0.332 nan 8.230 nan 0.000 0.399 193 E N 0.426 120.602 120.200 -0.040 0.000 2.366 193 E HA 0.172 4.522 4.350 0.000 0.000 0.266 193 E C 0.787 177.410 176.600 0.039 0.000 1.051 193 E CA 0.325 56.708 56.400 -0.028 0.000 0.884 193 E CB 1.554 31.262 29.700 0.014 0.000 1.006 193 E HN 0.731 nan 8.360 nan 0.000 0.417 194 S N 1.258 116.953 115.700 -0.008 0.000 2.400 194 S HA -0.247 4.223 4.470 0.000 0.000 0.232 194 S C 1.925 176.610 174.600 0.142 0.000 1.025 194 S CA 1.802 60.024 58.200 0.037 0.000 0.993 194 S CB -0.814 62.369 63.200 -0.027 0.000 0.808 194 S HN 0.719 nan 8.310 nan 0.000 0.478 195 T N 0.762 115.416 114.554 0.167 0.000 2.684 195 T HA -0.062 4.288 4.350 0.000 0.000 0.267 195 T C 1.820 176.897 174.700 0.628 0.000 1.036 195 T CA 1.614 63.938 62.100 0.372 0.000 1.148 195 T CB -0.621 68.504 68.868 0.427 0.000 0.863 195 T HN 0.362 nan 8.240 nan 0.000 0.436 196 M N 1.390 121.271 119.600 0.468 0.000 2.156 196 M HA 0.068 4.548 4.480 0.000 0.000 0.264 196 M C 2.509 179.016 176.300 0.345 0.000 1.067 196 M CA 1.089 56.633 55.300 0.406 0.000 1.131 196 M CB -0.513 32.296 32.600 0.350 0.000 1.368 196 M HN 0.185 nan 8.290 nan 0.000 0.416 197 N N 0.736 119.599 118.700 0.272 0.000 2.013 197 N HA -0.194 4.546 4.740 0.000 0.000 0.195 197 N C 1.460 177.107 175.510 0.229 0.000 1.051 197 N CA 1.856 55.034 53.050 0.214 0.000 0.851 197 N CB -0.186 38.387 38.487 0.144 0.000 1.044 197 N HN 0.359 nan 8.380 nan 0.000 0.422 198 E N -1.118 119.250 120.200 0.282 0.000 2.114 198 E HA -0.262 4.088 4.350 0.000 0.000 0.199 198 E C 1.794 178.601 176.600 0.347 0.000 1.008 198 E CA 1.454 58.060 56.400 0.343 0.000 0.810 198 E CB -0.298 29.660 29.700 0.430 0.000 0.739 198 E HN 0.483 nan 8.360 nan 0.000 0.456 199 Y N 1.049 121.464 120.300 0.192 0.000 2.114 199 Y HA -0.224 4.326 4.550 0.000 0.000 0.284 199 Y C 1.973 177.840 175.900 -0.055 0.000 1.143 199 Y CA 1.349 59.355 58.100 -0.158 0.000 1.135 199 Y CB -0.151 38.035 38.460 -0.458 0.000 0.980 199 Y HN -0.017 nan 8.280 nan 0.000 0.499 200 I N 0.780 121.323 120.570 -0.045 0.000 2.286 200 I HA -0.266 3.904 4.170 0.000 0.000 0.248 200 I C 2.373 178.440 176.117 -0.084 0.000 1.115 200 I CA 1.653 62.889 61.300 -0.107 0.000 1.392 200 I CB -1.398 36.649 38.000 0.078 0.000 1.065 200 I HN 0.405 nan 8.210 nan 0.000 0.418 201 E N 0.510 120.715 120.200 0.009 0.000 2.219 201 E HA -0.233 4.117 4.350 0.000 0.000 0.198 201 E C 1.279 177.879 176.600 -0.000 0.000 0.998 201 E CA 1.012 57.432 56.400 0.033 0.000 0.818 201 E CB 0.255 30.011 29.700 0.094 0.000 0.741 201 E HN 0.416 nan 8.360 nan 0.000 0.477 202 Q N 0.105 119.868 119.800 -0.062 0.000 2.198 202 Q HA 0.135 4.475 4.340 0.000 0.000 0.209 202 Q C -0.430 175.471 176.000 -0.165 0.000 0.848 202 Q CA 0.121 55.885 55.803 -0.065 0.000 0.974 202 Q CB 0.798 29.545 28.738 0.015 0.000 1.115 202 Q HN 0.012 nan 8.270 nan 0.000 0.494 203 R N 0.586 120.952 120.500 -0.224 0.000 2.664 203 R HA 0.428 4.768 4.340 0.000 0.000 0.286 203 R C 0.055 176.291 176.300 -0.106 0.000 0.967 203 R CA -0.715 55.255 56.100 -0.217 0.000 0.933 203 R CB 1.162 31.269 30.300 -0.322 0.000 1.146 203 R HN -0.054 nan 8.270 nan 0.000 0.468 204 K N 1.913 122.271 120.400 -0.070 0.000 2.414 204 K HA 0.072 4.392 4.320 0.000 0.000 0.272 204 K C -1.381 175.203 176.600 -0.027 0.000 0.993 204 K CA -0.972 55.294 56.287 -0.035 0.000 0.964 204 K CB 0.229 32.716 32.500 -0.022 0.000 0.925 204 K HN 0.232 nan 8.250 nan 0.000 0.487 205 P HA 0.049 nan 4.420 nan 0.000 0.244 205 P C -0.775 176.523 177.300 -0.002 0.000 1.211 205 P CA 0.121 63.219 63.100 -0.004 0.000 0.760 205 P CB -0.127 31.575 31.700 0.004 0.000 0.961 206 c N 0.254 118.849 118.600 -0.009 0.000 4.350 206 c HA -0.112 4.458 4.570 0.000 0.000 0.302 206 c C 1.125 175.222 174.090 0.011 0.000 1.390 206 c CA 0.876 57.203 56.329 -0.002 0.000 2.016 206 c CB -2.748 39.761 42.510 -0.000 0.000 1.271 206 c HN 0.528 nan 8.230 nan 0.000 0.760 207 D N -0.484 119.926 120.400 0.016 0.000 2.431 207 D HA 0.165 4.805 4.640 0.000 0.000 0.213 207 D C 0.559 176.880 176.300 0.036 0.000 1.130 207 D CA 0.816 54.831 54.000 0.024 0.000 0.834 207 D CB 0.044 40.858 40.800 0.023 0.000 0.985 207 D HN 0.690 nan 8.370 nan 0.000 0.504 208 T N -2.905 111.672 114.554 0.039 0.000 2.942 208 T HA 0.724 5.074 4.350 0.000 0.000 0.289 208 T C -0.292 174.440 174.700 0.053 0.000 1.044 208 T CA -0.897 61.236 62.100 0.055 0.000 1.023 208 T CB 2.531 71.442 68.868 0.072 0.000 1.123 208 T HN 0.051 nan 8.240 nan 0.000 0.512 209 M N 0.974 120.611 119.600 0.061 0.000 2.520 209 M HA 0.420 4.900 4.480 0.000 0.000 0.280 209 M C -1.643 174.693 176.300 0.061 0.000 1.232 209 M CA -0.778 54.556 55.300 0.057 0.000 0.892 209 M CB 2.660 35.286 32.600 0.044 0.000 1.728 209 M HN 0.825 nan 8.290 nan 0.000 0.475 210 K N 3.041 123.478 120.400 0.061 0.000 2.227 210 K HA 0.635 4.955 4.320 0.000 0.000 0.280 210 K C -1.340 175.281 176.600 0.035 0.000 1.041 210 K CA -0.480 55.839 56.287 0.054 0.000 0.905 210 K CB 0.850 33.391 32.500 0.067 0.000 1.068 210 K HN 0.524 nan 8.250 nan 0.000 0.470 211 V N 0.598 120.525 119.914 0.023 0.000 2.823 211 V HA 0.850 4.970 4.120 0.000 0.000 0.312 211 V C 0.241 176.340 176.094 0.008 0.000 1.072 211 V CA -0.129 62.179 62.300 0.013 0.000 0.937 211 V CB 0.779 32.607 31.823 0.008 0.000 1.013 211 V HN 1.071 nan 8.190 nan 0.000 0.430 212 G N 1.926 110.731 108.800 0.008 0.000 2.796 212 G HA2 0.320 4.280 3.960 0.000 0.000 0.226 212 G HA3 0.320 4.280 3.960 0.000 0.000 0.226 212 G C 0.212 175.115 174.900 0.005 0.000 1.381 212 G CA 0.024 45.129 45.100 0.009 0.000 0.867 212 G HN 2.023 nan 8.290 nan 0.000 0.552 213 G N -0.727 108.077 108.800 0.006 0.000 2.535 213 G HA2 0.556 4.516 3.960 0.000 0.000 0.303 213 G HA3 0.556 4.516 3.960 0.000 0.000 0.303 213 G C -0.063 174.825 174.900 -0.021 0.000 1.237 213 G CA -0.255 44.841 45.100 -0.006 0.000 0.986 213 G HN 0.820 nan 8.290 nan 0.000 0.494 214 N N -0.597 118.073 118.700 -0.050 0.000 2.529 214 N HA 0.163 4.903 4.740 0.000 0.000 0.278 214 N C 1.003 176.448 175.510 -0.107 0.000 1.146 214 N CA -0.668 52.322 53.050 -0.101 0.000 0.980 214 N CB 1.687 40.096 38.487 -0.130 0.000 1.124 214 N HN 0.102 nan 8.380 nan 0.000 0.458 215 L N 0.767 121.869 121.223 -0.201 0.000 2.395 215 L HA 0.018 4.358 4.340 0.000 0.000 0.218 215 L C 0.526 177.226 176.870 -0.284 0.000 1.130 215 L CA 1.263 55.959 54.840 -0.241 0.000 0.826 215 L CB -0.852 40.850 42.059 -0.594 0.000 0.941 215 L HN 0.678 nan 8.230 nan 0.000 0.451 216 D N -4.429 115.758 120.400 -0.355 0.000 2.825 216 D HA 0.372 5.012 4.640 0.000 0.000 0.327 216 D C -0.820 175.342 176.300 -0.229 0.000 1.277 216 D CA -0.700 53.137 54.000 -0.272 0.000 0.950 216 D CB 1.177 41.737 40.800 -0.400 0.000 1.438 216 D HN -0.297 nan 8.370 nan 0.000 0.526 217 S N -0.949 114.637 115.700 -0.190 0.000 2.776 217 S HA 0.596 5.066 4.470 0.000 0.000 0.284 217 S C -1.127 173.358 174.600 -0.191 0.000 1.160 217 S CA -0.779 57.315 58.200 -0.177 0.000 1.051 217 S CB 0.139 63.265 63.200 -0.124 0.000 1.037 217 S HN 0.674 nan 8.310 nan 0.000 0.485 218 K N 1.983 122.236 120.400 -0.245 0.000 2.454 218 K HA 0.816 5.136 4.320 0.000 0.000 0.279 218 K C -0.539 175.852 176.600 -0.349 0.000 1.020 218 K CA -1.122 55.005 56.287 -0.267 0.000 0.850 218 K CB 0.830 33.170 32.500 -0.265 0.000 1.529 218 K HN 0.571 nan 8.250 nan 0.000 0.390 219 G N -0.183 108.380 108.800 -0.396 0.000 2.660 219 G HA2 0.574 4.534 3.960 0.000 0.000 0.294 219 G HA3 0.574 4.534 3.960 0.000 0.000 0.294 219 G C -1.946 172.636 174.900 -0.530 0.000 1.369 219 G CA -0.593 44.221 45.100 -0.478 0.000 0.912 219 G HN 0.288 nan 8.290 nan 0.000 0.479 220 Y N -0.250 119.708 120.300 -0.571 0.000 2.310 220 Y HA 0.687 5.237 4.550 0.000 0.000 0.326 220 Y C 0.936 176.354 175.900 -0.802 0.000 1.151 220 Y CA -0.698 56.966 58.100 -0.725 0.000 1.195 220 Y CB 2.012 39.878 38.460 -0.991 0.000 1.210 220 Y HN 0.723 nan 8.280 nan 0.000 0.483 221 G N 1.844 110.557 108.800 -0.145 0.000 2.642 221 G HA2 0.650 4.610 3.960 0.000 0.000 0.293 221 G HA3 0.650 4.610 3.960 0.000 0.000 0.293 221 G C -1.496 173.781 174.900 0.629 0.000 1.341 221 G CA -0.961 44.276 45.100 0.229 0.000 0.916 221 G HN 0.530 nan 8.290 nan 0.000 0.474 222 I N 1.099 122.009 120.570 0.566 0.000 2.365 222 I HA 0.495 4.665 4.170 0.000 0.000 0.291 222 I C 0.601 176.839 176.117 0.201 0.000 1.004 222 I CA -0.408 61.099 61.300 0.346 0.000 1.311 222 I CB 1.663 39.789 38.000 0.210 0.000 1.401 222 I HN 0.521 nan 8.210 nan 0.000 0.491 223 A N 4.713 127.544 122.820 0.019 0.000 2.342 223 A HA 0.843 5.163 4.320 0.000 0.000 0.323 223 A C -0.256 177.201 177.584 -0.212 0.000 1.125 223 A CA -0.441 51.435 52.037 -0.268 0.000 0.785 223 A CB 1.193 19.894 19.000 -0.499 0.000 1.221 223 A HN 0.707 nan 8.150 nan 0.000 0.463 224 T N 0.583 114.993 114.554 -0.240 0.000 2.900 224 T HA 0.772 5.122 4.350 0.000 0.000 0.295 224 T C -3.121 171.447 174.700 -0.221 0.000 1.044 224 T CA -1.981 60.008 62.100 -0.186 0.000 0.995 224 T CB 1.870 70.662 68.868 -0.126 0.000 1.072 224 T HN 0.442 nan 8.240 nan 0.000 0.473 225 P HA 0.141 nan 4.420 nan 0.000 0.269 225 P C -0.348 176.852 177.300 -0.168 0.000 1.215 225 P CA -0.481 62.497 63.100 -0.204 0.000 0.780 225 P CB 0.608 32.203 31.700 -0.174 0.000 0.898 226 K N 1.046 121.347 120.400 -0.166 0.000 2.518 226 K HA 0.109 4.429 4.320 0.000 0.000 0.276 226 K C 1.520 178.064 176.600 -0.094 0.000 0.974 226 K CA 1.120 57.334 56.287 -0.122 0.000 0.986 226 K CB -0.668 31.767 32.500 -0.109 0.000 0.901 226 K HN 0.906 nan 8.250 nan 0.000 0.497 227 G N 0.963 109.719 108.800 -0.073 0.000 2.205 227 G HA2 -0.314 3.646 3.960 0.000 0.000 0.261 227 G HA3 -0.314 3.646 3.960 0.000 0.000 0.261 227 G C 0.332 175.197 174.900 -0.058 0.000 0.980 227 G CA 0.635 45.700 45.100 -0.057 0.000 0.632 227 G HN 0.662 nan 8.290 nan 0.000 0.533 228 S N 0.591 116.247 115.700 -0.073 0.000 2.549 228 S HA 0.428 4.898 4.470 0.000 0.000 0.286 228 S C 1.770 176.335 174.600 -0.057 0.000 1.314 228 S CA 1.002 59.157 58.200 -0.076 0.000 1.062 228 S CB 0.876 64.017 63.200 -0.098 0.000 0.865 228 S HN 1.585 nan 8.310 nan 0.000 0.498 229 S N 4.904 120.572 115.700 -0.053 0.000 2.593 229 S HA 0.128 4.598 4.470 0.000 0.000 0.217 229 S C 1.399 175.985 174.600 -0.022 0.000 0.966 229 S CA -0.082 58.100 58.200 -0.031 0.000 0.914 229 S CB -0.404 62.782 63.200 -0.023 0.000 0.776 229 S HN 0.749 nan 8.310 nan 0.000 0.523 230 L N 0.691 121.886 121.223 -0.047 0.000 2.395 230 L HA 0.143 4.483 4.340 0.000 0.000 0.218 230 L C 2.961 179.835 176.870 0.006 0.000 1.130 230 L CA 0.488 55.312 54.840 -0.026 0.000 0.826 230 L CB -0.430 41.563 42.059 -0.110 0.000 0.941 230 L HN 0.365 nan 8.230 nan 0.000 0.451 231 R N 0.533 121.025 120.500 -0.012 0.000 2.070 231 R HA -0.196 4.144 4.340 0.000 0.000 0.232 231 R C 2.464 178.776 176.300 0.020 0.000 1.138 231 R CA 2.346 58.442 56.100 -0.005 0.000 0.936 231 R CB -0.511 29.775 30.300 -0.023 0.000 0.839 231 R HN 0.362 nan 8.270 nan 0.000 0.429 232 T N -0.527 114.038 114.554 0.019 0.000 2.737 232 T HA 0.024 4.374 4.350 0.000 0.000 0.265 232 T C -1.060 173.664 174.700 0.041 0.000 1.038 232 T CA 0.777 62.894 62.100 0.028 0.000 1.144 232 T CB -0.972 67.908 68.868 0.020 0.000 0.866 232 T HN 0.220 nan 8.240 nan 0.000 0.434 233 P HA -0.006 nan 4.420 nan 0.000 0.216 233 P C 1.818 179.167 177.300 0.081 0.000 1.150 233 P CA 0.593 63.736 63.100 0.071 0.000 0.837 233 P CB -0.311 31.446 31.700 0.094 0.000 0.786 234 V N 0.152 120.121 119.914 0.092 0.000 2.295 234 V HA -0.264 3.856 4.120 0.000 0.000 0.246 234 V C 2.434 178.571 176.094 0.072 0.000 1.049 234 V CA 2.342 64.699 62.300 0.096 0.000 1.024 234 V CB -1.485 30.399 31.823 0.103 0.000 0.648 234 V HN 0.170 nan 8.190 nan 0.000 0.447 235 N N 0.262 119.001 118.700 0.065 0.000 2.069 235 N HA -0.170 4.570 4.740 0.000 0.000 0.191 235 N C 1.722 177.259 175.510 0.046 0.000 1.031 235 N CA 1.767 54.854 53.050 0.062 0.000 0.852 235 N CB -0.297 38.222 38.487 0.053 0.000 1.018 235 N HN 0.427 nan 8.380 nan 0.000 0.423 236 L N -0.290 120.955 121.223 0.036 0.000 2.046 236 L HA -0.125 4.215 4.340 0.000 0.000 0.208 236 L C 2.489 179.358 176.870 -0.002 0.000 1.077 236 L CA 1.336 56.189 54.840 0.022 0.000 0.747 236 L CB -0.775 41.300 42.059 0.028 0.000 0.896 236 L HN 0.297 nan 8.230 nan 0.000 0.432 237 A N -0.368 122.449 122.820 -0.006 0.000 1.933 237 A HA -0.141 4.179 4.320 0.000 0.000 0.218 237 A C 2.338 179.859 177.584 -0.106 0.000 1.175 237 A CA 1.624 53.613 52.037 -0.080 0.000 0.628 237 A CB -0.764 18.221 19.000 -0.025 0.000 0.814 237 A HN 0.203 nan 8.150 nan 0.000 0.444 238 V N 0.201 120.103 119.914 -0.019 0.000 2.287 238 V HA -0.278 3.843 4.120 0.000 0.000 0.248 238 V C 2.574 178.677 176.094 0.015 0.000 1.053 238 V CA 2.054 64.369 62.300 0.025 0.000 1.027 238 V CB -0.745 31.147 31.823 0.115 0.000 0.646 238 V HN 0.585 nan 8.190 nan 0.000 0.447 239 L N -0.546 120.682 121.223 0.008 0.000 2.046 239 L HA -0.214 4.126 4.340 0.000 0.000 0.208 239 L C 2.565 179.421 176.870 -0.024 0.000 1.077 239 L CA 1.829 56.671 54.840 0.003 0.000 0.747 239 L CB -0.622 41.442 42.059 0.008 0.000 0.896 239 L HN 0.287 nan 8.230 nan 0.000 0.432 240 K N 0.550 120.913 120.400 -0.061 0.000 2.009 240 K HA -0.185 4.135 4.320 0.000 0.000 0.210 240 K C 2.129 178.663 176.600 -0.109 0.000 1.049 240 K CA 1.415 57.644 56.287 -0.096 0.000 0.929 240 K CB -0.131 32.271 32.500 -0.164 0.000 0.714 240 K HN 0.164 nan 8.250 nan 0.000 0.440 241 L N 0.073 121.208 121.223 -0.148 0.000 2.012 241 L HA -0.221 4.119 4.340 0.000 0.000 0.210 241 L C 2.647 179.505 176.870 -0.021 0.000 1.073 241 L CA 1.477 56.255 54.840 -0.104 0.000 0.748 241 L CB -0.736 41.255 42.059 -0.113 0.000 0.891 241 L HN 0.310 nan 8.230 nan 0.000 0.431 242 S N 0.037 115.742 115.700 0.009 0.000 2.359 242 S HA -0.257 4.213 4.470 0.000 0.000 0.223 242 S C 1.842 176.452 174.600 0.017 0.000 1.039 242 S CA 1.897 60.117 58.200 0.034 0.000 1.042 242 S CB -0.222 63.003 63.200 0.042 0.000 0.915 242 S HN 0.470 nan 8.310 nan 0.000 0.439 243 E N 0.173 120.374 120.200 0.003 0.000 2.204 243 E HA -0.122 4.228 4.350 0.000 0.000 0.194 243 E C 2.194 178.797 176.600 0.005 0.000 0.989 243 E CA 0.984 57.386 56.400 0.003 0.000 0.824 243 E CB -0.130 29.570 29.700 -0.001 0.000 0.756 243 E HN 0.699 nan 8.360 nan 0.000 0.477 244 Q N -0.676 119.124 119.800 0.000 0.000 2.425 244 Q HA 0.084 4.424 4.340 0.000 0.000 0.204 244 Q C 0.957 176.968 176.000 0.017 0.000 0.933 244 Q CA 0.428 56.236 55.803 0.008 0.000 0.939 244 Q CB 0.891 29.632 28.738 0.005 0.000 1.044 244 Q HN 0.369 nan 8.270 nan 0.000 0.513 245 G N 1.100 109.913 108.800 0.021 0.000 2.136 245 G HA2 -0.292 3.668 3.960 0.000 0.000 0.242 245 G HA3 -0.292 3.668 3.960 0.000 0.000 0.242 245 G C 0.728 175.654 174.900 0.044 0.000 0.989 245 G CA 0.413 45.533 45.100 0.034 0.000 0.682 245 G HN 0.433 nan 8.290 nan 0.000 0.522 246 V N -0.840 119.095 119.914 0.035 0.000 2.788 246 V HA 0.221 4.341 4.120 0.000 0.000 0.251 246 V C 2.500 178.632 176.094 0.062 0.000 1.068 246 V CA 1.975 64.298 62.300 0.038 0.000 1.090 246 V CB -0.359 31.473 31.823 0.015 0.000 0.710 246 V HN 0.437 nan 8.190 nan 0.000 0.467 247 L N 0.383 121.657 121.223 0.085 0.000 2.079 247 L HA -0.118 4.222 4.340 0.000 0.000 0.210 247 L C 2.562 179.568 176.870 0.226 0.000 1.081 247 L CA 2.060 57.006 54.840 0.177 0.000 0.752 247 L CB -0.906 41.277 42.059 0.207 0.000 0.896 247 L HN 0.337 nan 8.230 nan 0.000 0.433 248 D N -0.046 120.442 120.400 0.147 0.000 2.149 248 D HA -0.136 4.504 4.640 0.000 0.000 0.201 248 D C 2.141 178.531 176.300 0.150 0.000 0.972 248 D CA 0.871 54.952 54.000 0.134 0.000 0.835 248 D CB 0.005 40.855 40.800 0.084 0.000 0.966 248 D HN 0.235 nan 8.370 nan 0.000 0.476 249 K N 0.603 121.077 120.400 0.123 0.000 1.991 249 K HA -0.094 4.226 4.320 0.000 0.000 0.212 249 K C 2.345 179.040 176.600 0.158 0.000 1.049 249 K CA 0.737 57.090 56.287 0.110 0.000 0.932 249 K CB -0.249 32.294 32.500 0.072 0.000 0.717 249 K HN 0.107 nan 8.250 nan 0.000 0.441 250 L N 0.758 122.098 121.223 0.194 0.000 2.042 250 L HA -0.256 4.085 4.340 0.000 0.000 0.210 250 L C 2.589 179.828 176.870 0.616 0.000 1.076 250 L CA 1.487 56.517 54.840 0.318 0.000 0.749 250 L CB -0.490 41.628 42.059 0.099 0.000 0.893 250 L HN 0.224 nan 8.230 nan 0.000 0.432 251 K N 0.521 121.260 120.400 0.565 0.000 2.026 251 K HA -0.168 4.152 4.320 0.000 0.000 0.208 251 K C 1.898 178.720 176.600 0.370 0.000 1.048 251 K CA 1.546 58.059 56.287 0.377 0.000 0.929 251 K CB -0.061 32.428 32.500 -0.019 0.000 0.713 251 K HN 0.174 nan 8.250 nan 0.000 0.439 252 N N 1.044 119.931 118.700 0.311 0.000 2.137 252 N HA -0.211 4.529 4.740 0.000 0.000 0.190 252 N C 1.505 177.144 175.510 0.216 0.000 1.017 252 N CA 1.386 54.626 53.050 0.317 0.000 0.859 252 N CB -0.204 38.415 38.487 0.220 0.000 1.002 252 N HN 0.346 nan 8.380 nan 0.000 0.428 253 K N -0.533 119.945 120.400 0.129 0.000 2.057 253 K HA -0.117 4.203 4.320 0.000 0.000 0.207 253 K C 1.223 177.667 176.600 -0.259 0.000 1.049 253 K CA 1.219 57.423 56.287 -0.139 0.000 0.931 253 K CB -0.085 32.226 32.500 -0.315 0.000 0.714 253 K HN 0.214 nan 8.250 nan 0.000 0.440 254 W N -1.445 120.006 121.300 0.251 0.000 3.177 254 W HA 0.168 4.828 4.660 0.000 0.000 0.309 254 W C 1.574 178.091 176.519 -0.002 0.000 1.224 254 W CA -0.886 56.519 57.345 0.100 0.000 1.718 254 W CB 0.299 29.780 29.460 0.036 0.000 1.078 254 W HN 0.145 nan 8.180 nan 0.000 0.618 255 W N -2.289 118.996 121.300 -0.024 0.000 3.103 255 W HA 0.012 4.672 4.660 0.000 0.000 0.258 255 W C 1.278 177.633 176.519 -0.273 0.000 1.001 255 W CA 0.592 57.751 57.345 -0.310 0.000 1.940 255 W CB -0.678 28.168 29.460 -1.024 0.000 1.116 255 W HN -0.211 nan 8.180 nan 0.000 0.600 256 Y N 0.492 120.995 120.300 0.338 0.000 2.507 256 Y HA 0.041 4.591 4.550 0.000 0.000 0.263 256 Y C 1.762 177.725 175.900 0.106 0.000 1.093 256 Y CA 0.301 58.517 58.100 0.194 0.000 1.285 256 Y CB -0.727 37.833 38.460 0.166 0.000 1.115 256 Y HN -0.173 nan 8.280 nan 0.000 0.533 257 D N -0.080 120.431 120.400 0.184 0.000 2.289 257 D HA -0.061 4.579 4.640 0.000 0.000 0.207 257 D C 1.714 178.034 176.300 0.033 0.000 0.966 257 D CA 0.738 54.782 54.000 0.074 0.000 0.868 257 D CB 0.108 40.908 40.800 0.001 0.000 0.943 257 D HN 0.086 nan 8.370 nan 0.000 0.514 258 K N 0.887 121.310 120.400 0.037 0.000 2.366 258 K HA 0.066 4.386 4.320 0.000 0.000 0.198 258 K C 1.062 177.679 176.600 0.029 0.000 1.044 258 K CA -0.012 56.290 56.287 0.024 0.000 0.973 258 K CB -0.473 32.066 32.500 0.065 0.000 0.767 258 K HN 0.042 nan 8.250 nan 0.000 0.475 259 G N 2.246 111.083 108.800 0.063 0.000 2.093 259 G HA2 -0.178 3.782 3.960 0.000 0.000 0.257 259 G HA3 -0.178 3.782 3.960 0.000 0.000 0.257 259 G C 0.253 175.166 174.900 0.022 0.000 1.004 259 G CA 0.156 45.291 45.100 0.058 0.000 0.949 259 G HN 0.305 nan 8.290 nan 0.000 0.400 260 E N 1.081 121.276 120.200 -0.009 0.000 2.481 260 E HA 0.053 4.403 4.350 0.000 0.000 0.198 260 E C 0.976 177.573 176.600 -0.005 0.000 1.027 260 E CA -0.031 56.361 56.400 -0.013 0.000 0.900 260 E CB 0.464 30.142 29.700 -0.037 0.000 0.993 260 E HN 0.551 nan 8.360 nan 0.000 0.482 261 c N 0.304 118.908 118.600 0.006 0.000 3.125 261 c HA 0.514 5.084 4.570 0.000 0.000 0.284 261 c C 0.875 174.979 174.090 0.023 0.000 1.386 261 c CA -0.538 55.798 56.329 0.012 0.000 1.763 261 c CB -0.153 42.364 42.510 0.011 0.000 2.377 261 c HN 0.388 nan 8.230 nan 0.000 0.620 262 G N 0.000 108.817 108.800 0.028 0.000 5.446 262 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 262 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 262 G CA 0.000 nan 45.100 nan 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925