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 2d2c_1_P DATA FIRST_RESID 1 DATA SEQUENCE YPFWAQQTYP PTPREPTGRI VCANCHLAAK PAEVEVPQSV LPDTVFKAVV DATA SEQUENCE KIPYDTKLQQ VAADGSKVGL NVGAVLMLPE GFKIAPEERI PEELKKEVGD DATA SEQUENCE VYFQPYKEGQ DNVLLVGPLP GEQYQEIVFP VLSPNPTTDK NIHFGKYAIH DATA SEQUENCE LGANRGRGQI YPTGEKSNNN VFTASATGTI TKIAKEEDEY GNVKYQVSIQ DATA SEQUENCE TDSGKTVVDT IPAGPELIVS EGQAVKAGEA LTNNPNVGGF GQDDTEIVLQ DATA SEQUENCE DPNRVKWMIA FICLVMLAQL MLILKKKQVE KVQAAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.362 175.900 -0.897 0.000 1.272 1 Y CA 0.000 57.302 58.100 -1.330 0.000 1.940 1 Y CB 0.000 37.136 38.460 -2.207 0.000 1.050 2 P HA -0.176 nan 4.420 nan 0.000 0.213 2 P C 1.361 178.657 177.300 -0.005 0.000 1.176 2 P CA 2.399 65.336 63.100 -0.271 0.000 0.919 2 P CB -0.017 31.589 31.700 -0.157 0.000 0.791 3 F N -1.786 118.258 119.950 0.156 0.000 2.048 3 F HA -0.258 4.269 4.527 -0.000 0.000 0.296 3 F C 2.500 178.537 175.800 0.395 0.000 1.109 3 F CA 0.521 58.661 58.000 0.232 0.000 1.214 3 F CB -2.571 36.614 39.000 0.310 0.000 0.963 3 F HN 0.068 nan 8.300 nan 0.000 0.491 4 W N 0.671 122.046 121.300 0.125 0.000 2.231 4 W HA -0.399 4.261 4.660 -0.000 0.000 0.323 4 W C 2.621 179.225 176.519 0.143 0.000 1.306 4 W CA 1.105 58.515 57.345 0.108 0.000 1.323 4 W CB -0.727 28.778 29.460 0.075 0.000 1.120 4 W HN 0.218 nan 8.180 nan 0.000 0.503 5 A N 0.851 123.920 122.820 0.416 0.000 1.865 5 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 5 A C 1.789 179.642 177.584 0.448 0.000 1.191 5 A CA 2.180 54.474 52.037 0.428 0.000 0.623 5 A CB -1.205 18.056 19.000 0.435 0.000 0.826 5 A HN 0.595 nan 8.150 nan 0.000 0.444 6 Q N -0.338 119.570 119.800 0.180 0.000 2.515 6 Q HA -0.061 4.279 4.340 -0.000 0.000 0.212 6 Q C 0.863 176.873 176.000 0.017 0.000 0.970 6 Q CA 0.910 56.653 55.803 -0.101 0.000 0.941 6 Q CB -0.268 27.952 28.738 -0.864 0.000 0.998 6 Q HN 0.795 nan 8.270 nan 0.000 0.518 7 Q N 0.705 120.549 119.800 0.074 0.000 2.222 7 Q HA 0.081 4.421 4.340 -0.000 0.000 0.206 7 Q C 0.561 176.534 176.000 -0.046 0.000 0.877 7 Q CA 0.925 56.724 55.803 -0.007 0.000 0.958 7 Q CB 0.749 29.452 28.738 -0.059 0.000 1.075 7 Q HN 0.584 nan 8.270 nan 0.000 0.483 8 T N -4.528 110.013 114.554 -0.021 0.000 3.555 8 T HA 0.028 4.378 4.350 -0.000 0.000 0.290 8 T C -0.120 174.355 174.700 -0.376 0.000 0.893 8 T CA -0.233 61.696 62.100 -0.285 0.000 1.029 8 T CB 0.011 68.611 68.868 -0.448 0.000 1.188 8 T HN 0.145 nan 8.240 nan 0.000 0.526 9 Y N 2.329 122.710 120.300 0.135 0.000 2.490 9 Y HA 0.506 5.056 4.550 -0.000 0.000 0.346 9 Y C -2.419 173.647 175.900 0.277 0.000 1.023 9 Y CA -3.128 55.063 58.100 0.153 0.000 1.142 9 Y CB 0.906 39.440 38.460 0.124 0.000 1.126 9 Y HN 0.106 nan 8.280 nan 0.000 0.647 10 P HA -0.013 nan 4.420 nan 0.000 0.229 10 P C -1.520 176.122 177.300 0.571 0.000 1.160 10 P CA 0.779 64.184 63.100 0.507 0.000 0.777 10 P CB -0.357 31.446 31.700 0.172 0.000 0.814 11 P HA -0.043 nan 4.420 nan 0.000 0.220 11 P C 0.410 177.771 177.300 0.101 0.000 1.148 11 P CA 1.750 64.964 63.100 0.189 0.000 0.803 11 P CB 0.054 31.831 31.700 0.129 0.000 0.782 12 T N -1.738 112.810 114.554 -0.011 0.000 3.247 12 T HA 0.182 4.532 4.350 -0.000 0.000 0.395 12 T C -2.746 171.740 174.700 -0.357 0.000 1.772 12 T CA -0.739 61.166 62.100 -0.325 0.000 1.117 12 T CB 1.117 69.900 68.868 -0.142 0.000 1.626 12 T HN -0.218 nan 8.240 nan 0.000 0.481 13 P HA 0.106 nan 4.420 nan 0.000 0.226 13 P C 0.356 177.560 177.300 -0.160 0.000 1.161 13 P CA 0.035 62.953 63.100 -0.303 0.000 0.804 13 P CB 0.194 31.698 31.700 -0.326 0.000 0.829 14 R N 1.774 122.192 120.500 -0.138 0.000 2.288 14 R HA 0.105 4.445 4.340 -0.000 0.000 0.330 14 R C 0.040 176.303 176.300 -0.061 0.000 1.069 14 R CA -0.076 55.986 56.100 -0.064 0.000 0.941 14 R CB 0.059 30.352 30.300 -0.011 0.000 0.998 14 R HN 0.120 nan 8.270 nan 0.000 0.452 15 E N 4.599 124.759 120.200 -0.066 0.000 2.404 15 E HA -0.008 4.342 4.350 -0.000 0.000 0.261 15 E C -1.634 174.942 176.600 -0.040 0.000 1.074 15 E CA -1.628 54.736 56.400 -0.059 0.000 0.917 15 E CB 0.965 30.624 29.700 -0.068 0.000 0.965 15 E HN 0.485 nan 8.360 nan 0.000 0.433 16 P HA -0.229 nan 4.420 nan 0.000 0.218 16 P C 1.247 178.529 177.300 -0.030 0.000 1.146 16 P CA 1.652 64.741 63.100 -0.018 0.000 0.820 16 P CB 0.069 31.765 31.700 -0.007 0.000 0.778 17 T N -4.792 109.738 114.554 -0.040 0.000 2.668 17 T HA 0.122 4.472 4.350 -0.000 0.000 0.258 17 T C 1.670 176.323 174.700 -0.078 0.000 1.051 17 T CA 1.602 63.671 62.100 -0.052 0.000 1.155 17 T CB -0.842 67.996 68.868 -0.049 0.000 0.864 17 T HN 0.189 nan 8.240 nan 0.000 0.413 18 G N 1.096 109.842 108.800 -0.090 0.000 4.362 18 G HA2 0.116 4.076 3.960 -0.000 0.000 0.220 18 G HA3 0.116 4.076 3.960 -0.000 0.000 0.220 18 G C 0.135 174.962 174.900 -0.121 0.000 0.795 18 G CA -0.113 44.903 45.100 -0.139 0.000 0.920 18 G HN 0.894 nan 8.290 nan 0.000 0.715 19 R N 0.696 121.148 120.500 -0.080 0.000 2.573 19 R HA 0.796 5.136 4.340 -0.000 0.000 0.272 19 R C -0.112 176.180 176.300 -0.013 0.000 1.009 19 R CA -0.756 55.315 56.100 -0.049 0.000 1.059 19 R CB 1.140 31.415 30.300 -0.043 0.000 1.112 19 R HN 0.024 nan 8.270 nan 0.000 0.517 20 I N 2.572 123.182 120.570 0.067 0.000 2.437 20 I HA 0.130 4.300 4.170 -0.000 0.000 0.298 20 I C 1.667 177.807 176.117 0.038 0.000 0.984 20 I CA -1.113 60.221 61.300 0.056 0.000 1.214 20 I CB 1.351 39.419 38.000 0.113 0.000 1.365 20 I HN 0.600 nan 8.210 nan 0.000 0.469 21 V N 3.178 123.038 119.914 -0.091 0.000 2.418 21 V HA -0.354 3.766 4.120 -0.000 0.000 0.258 21 V C 2.496 178.545 176.094 -0.075 0.000 1.088 21 V CA 2.159 64.357 62.300 -0.171 0.000 1.091 21 V CB -0.964 30.691 31.823 -0.280 0.000 0.669 21 V HN 0.994 nan 8.190 nan 0.000 0.461 22 C N 0.271 119.496 119.300 -0.125 0.000 2.366 22 C HA -0.348 4.112 4.460 -0.000 0.000 0.271 22 C C 3.018 177.883 174.990 -0.208 0.000 1.152 22 C CA 1.517 60.316 59.018 -0.365 0.000 1.809 22 C CB -1.519 25.567 27.740 -1.090 0.000 2.107 22 C HN 0.710 nan 8.230 nan 0.000 0.455 23 A N -0.349 122.536 122.820 0.108 0.000 2.067 23 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 23 A C 1.895 179.551 177.584 0.121 0.000 1.156 23 A CA 1.136 53.318 52.037 0.242 0.000 0.683 23 A CB -0.641 18.592 19.000 0.388 0.000 0.808 23 A HN 0.703 nan 8.150 nan 0.000 0.455 24 N N -0.682 118.058 118.700 0.067 0.000 2.666 24 N HA -0.045 4.695 4.740 -0.000 0.000 0.194 24 N C 0.113 175.685 175.510 0.103 0.000 1.220 24 N CA 0.684 53.772 53.050 0.062 0.000 0.928 24 N CB -0.399 38.090 38.487 0.003 0.000 0.997 24 N HN 0.541 nan 8.380 nan 0.000 0.447 25 C N -2.185 117.175 119.300 0.100 0.000 3.199 25 C HA 0.109 4.569 4.460 -0.000 0.000 0.339 25 C C -0.250 174.807 174.990 0.111 0.000 4.878 25 C CA -0.859 58.228 59.018 0.115 0.000 1.405 25 C CB -0.126 27.706 27.740 0.154 0.000 5.540 25 C HN 0.493 nan 8.230 nan 0.000 0.441 26 H N 2.474 121.524 119.070 -0.034 0.000 3.134 26 H HA -0.029 4.527 4.556 -0.000 0.000 0.194 26 H C -0.684 174.606 175.328 -0.064 0.000 0.662 26 H CA 0.742 56.734 56.048 -0.094 0.000 1.408 26 H CB -0.928 28.715 29.762 -0.199 0.000 1.463 26 H HN 0.417 nan 8.280 nan 0.000 0.458 27 L N 2.827 124.158 121.223 0.180 0.000 2.295 27 L HA 0.781 5.121 4.340 -0.000 0.000 0.285 27 L C 0.077 177.072 176.870 0.208 0.000 1.035 27 L CA -0.305 54.667 54.840 0.220 0.000 0.806 27 L CB 1.723 43.849 42.059 0.113 0.000 1.214 27 L HN 0.457 nan 8.230 nan 0.000 0.426 28 A N 2.881 125.873 122.820 0.287 0.000 3.423 28 A HA 1.025 5.345 4.320 -0.000 0.000 0.226 28 A C -0.010 177.644 177.584 0.117 0.000 1.055 28 A CA -0.243 51.916 52.037 0.203 0.000 0.786 28 A CB 1.006 20.178 19.000 0.287 0.000 1.400 28 A HN 1.625 nan 8.150 nan 0.000 0.673 29 A N -0.313 122.555 122.820 0.080 0.000 3.124 29 A HA 0.468 4.788 4.320 -0.000 0.000 0.204 29 A C -0.470 177.124 177.584 0.016 0.000 1.231 29 A CA -0.346 51.703 52.037 0.022 0.000 1.295 29 A CB -0.035 18.970 19.000 0.009 0.000 1.221 29 A HN 0.356 nan 8.150 nan 0.000 0.744 30 K N 0.270 120.689 120.400 0.031 0.000 2.258 30 K HA 0.690 5.010 4.320 -0.000 0.000 0.236 30 K C -2.736 173.874 176.600 0.016 0.000 1.008 30 K CA -1.894 54.416 56.287 0.039 0.000 0.869 30 K CB 1.206 33.752 32.500 0.077 0.000 1.171 30 K HN 0.153 nan 8.250 nan 0.000 0.447 31 P HA 0.317 nan 4.420 nan 0.000 0.302 31 P C -1.471 175.837 177.300 0.014 0.000 1.301 31 P CA -0.382 62.720 63.100 0.005 0.000 0.745 31 P CB 0.443 32.150 31.700 0.012 0.000 1.331 32 A N -1.128 121.693 122.820 0.003 0.000 2.538 32 A HA 0.411 4.731 4.320 -0.000 0.000 0.306 32 A C -1.429 176.152 177.584 -0.006 0.000 0.999 32 A CA -0.508 51.535 52.037 0.010 0.000 0.829 32 A CB 0.062 19.071 19.000 0.015 0.000 1.143 32 A HN 0.477 nan 8.150 nan 0.000 0.378 33 E N 0.501 120.702 120.200 0.000 0.000 2.312 33 E HA 0.761 5.111 4.350 -0.000 0.000 0.267 33 E C -0.867 175.723 176.600 -0.015 0.000 0.894 33 E CA -0.520 55.874 56.400 -0.010 0.000 0.773 33 E CB 2.218 31.914 29.700 -0.006 0.000 1.241 33 E HN 1.606 nan 8.360 nan 0.000 0.432 34 V N 0.055 119.951 119.914 -0.029 0.000 2.850 34 V HA 0.451 4.571 4.120 -0.000 0.000 0.284 34 V C -0.992 175.074 176.094 -0.046 0.000 0.940 34 V CA -0.833 61.435 62.300 -0.054 0.000 1.131 34 V CB 0.682 32.453 31.823 -0.087 0.000 1.024 34 V HN 0.511 nan 8.190 nan 0.000 0.513 35 E N 1.635 121.821 120.200 -0.023 0.000 2.231 35 E HA 0.815 5.165 4.350 -0.000 0.000 0.277 35 E C -0.203 176.394 176.600 -0.004 0.000 0.999 35 E CA -0.122 56.267 56.400 -0.019 0.000 0.827 35 E CB 2.274 31.967 29.700 -0.012 0.000 1.101 35 E HN 1.039 nan 8.360 nan 0.000 0.393 36 V N 0.356 120.262 119.914 -0.014 0.000 3.147 36 V HA 0.689 4.809 4.120 -0.000 0.000 0.306 36 V C -2.478 173.584 176.094 -0.053 0.000 1.209 36 V CA -2.155 60.145 62.300 -0.000 0.000 1.023 36 V CB 1.408 33.250 31.823 0.032 0.000 1.059 36 V HN 0.656 nan 8.190 nan 0.000 0.435 37 P HA -0.042 nan 4.420 nan 0.000 0.266 37 P C 0.582 177.801 177.300 -0.136 0.000 1.180 37 P CA 0.351 63.380 63.100 -0.119 0.000 0.765 37 P CB 0.723 32.320 31.700 -0.172 0.000 0.806 38 Q N 2.332 122.077 119.800 -0.092 0.000 1.956 38 Q HA -0.133 4.207 4.340 -0.000 0.000 0.208 38 Q C 0.349 176.294 176.000 -0.092 0.000 0.998 38 Q CA 1.954 57.713 55.803 -0.073 0.000 0.855 38 Q CB -0.355 28.356 28.738 -0.044 0.000 0.928 38 Q HN 0.696 nan 8.270 nan 0.000 0.418 39 S N 0.255 115.899 115.700 -0.092 0.000 2.482 39 S HA 0.634 5.104 4.470 -0.000 0.000 0.303 39 S C -0.257 174.250 174.600 -0.155 0.000 1.091 39 S CA -0.612 57.536 58.200 -0.087 0.000 1.057 39 S CB 2.009 65.196 63.200 -0.023 0.000 1.031 39 S HN 0.267 nan 8.310 nan 0.000 0.485 40 V N 0.579 120.378 119.914 -0.191 0.000 2.864 40 V HA 0.689 4.809 4.120 -0.000 0.000 0.314 40 V C -0.660 175.416 176.094 -0.031 0.000 1.073 40 V CA -1.169 60.969 62.300 -0.270 0.000 0.956 40 V CB 1.261 32.597 31.823 -0.813 0.000 1.023 40 V HN 0.790 nan 8.190 nan 0.000 0.435 41 L N 2.982 124.225 121.223 0.034 0.000 2.375 41 L HA 0.640 4.980 4.340 -0.000 0.000 0.268 41 L C -2.170 174.739 176.870 0.065 0.000 1.058 41 L CA -1.960 52.919 54.840 0.064 0.000 0.803 41 L CB 1.198 43.290 42.059 0.055 0.000 1.212 41 L HN 0.565 nan 8.230 nan 0.000 0.451 42 P HA 0.007 nan 4.420 nan 0.000 0.271 42 P C -0.332 176.931 177.300 -0.061 0.000 1.218 42 P CA -0.020 63.033 63.100 -0.078 0.000 0.780 42 P CB 0.501 32.145 31.700 -0.093 0.000 0.901 43 D N -0.047 120.283 120.400 -0.117 0.000 2.697 43 D HA -0.129 4.511 4.640 -0.000 0.000 0.238 43 D C -1.130 175.143 176.300 -0.044 0.000 1.152 43 D CA 1.183 55.128 54.000 -0.092 0.000 0.666 43 D CB -1.294 39.467 40.800 -0.065 0.000 1.037 43 D HN 0.347 nan 8.370 nan 0.000 0.423 44 T N -0.214 114.325 114.554 -0.024 0.000 2.952 44 T HA 0.504 4.854 4.350 -0.000 0.000 0.305 44 T C -0.279 174.446 174.700 0.041 0.000 1.064 44 T CA -0.688 61.445 62.100 0.055 0.000 1.008 44 T CB 1.965 70.924 68.868 0.152 0.000 1.078 44 T HN -0.017 nan 8.240 nan 0.000 0.459 45 V N 4.872 124.794 119.914 0.013 0.000 2.432 45 V HA 0.727 4.847 4.120 -0.000 0.000 0.275 45 V C -0.417 175.717 176.094 0.066 0.000 1.043 45 V CA -0.324 61.933 62.300 -0.072 0.000 0.925 45 V CB -0.209 31.587 31.823 -0.045 0.000 0.985 45 V HN 0.829 nan 8.190 nan 0.000 0.466 46 F N 2.299 122.281 119.950 0.055 0.000 2.715 46 F HA 0.733 5.260 4.527 -0.000 0.000 0.318 46 F C -0.388 175.458 175.800 0.076 0.000 1.141 46 F CA -1.779 56.257 58.000 0.061 0.000 0.950 46 F CB 1.110 40.150 39.000 0.067 0.000 1.374 46 F HN 0.231 nan 8.300 nan 0.000 0.477 47 K N 0.744 121.409 120.400 0.442 0.000 2.149 47 K HA 0.704 5.024 4.320 -0.000 0.000 0.245 47 K C -0.837 175.974 176.600 0.351 0.000 1.024 47 K CA -0.295 56.168 56.287 0.294 0.000 0.899 47 K CB 0.804 33.415 32.500 0.184 0.000 1.038 47 K HN 0.963 nan 8.250 nan 0.000 0.496 48 A N 0.803 123.763 122.820 0.232 0.000 2.392 48 A HA 0.196 4.516 4.320 -0.000 0.000 0.289 48 A C -0.550 177.143 177.584 0.182 0.000 1.309 48 A CA -0.843 51.307 52.037 0.188 0.000 0.920 48 A CB -0.341 18.768 19.000 0.182 0.000 1.395 48 A HN 0.434 nan 8.150 nan 0.000 0.511 49 V N -0.261 119.726 119.914 0.122 0.000 2.881 49 V HA 0.788 4.908 4.120 -0.000 0.000 0.303 49 V C 0.078 176.221 176.094 0.081 0.000 1.070 49 V CA -0.196 62.177 62.300 0.121 0.000 1.074 49 V CB 1.507 33.372 31.823 0.070 0.000 1.012 49 V HN 0.820 nan 8.190 nan 0.000 0.482 50 V N 3.406 123.395 119.914 0.124 0.000 2.464 50 V HA 0.335 4.455 4.120 -0.000 0.000 0.255 50 V C 0.281 176.424 176.094 0.082 0.000 0.946 50 V CA -0.777 61.571 62.300 0.080 0.000 0.988 50 V CB 0.000 31.904 31.823 0.134 0.000 1.210 50 V HN 1.013 nan 8.190 nan 0.000 0.523 51 K N 2.061 122.491 120.400 0.049 0.000 2.542 51 K HA 0.292 4.612 4.320 -0.000 0.000 0.276 51 K C -0.217 176.407 176.600 0.040 0.000 0.963 51 K CA 0.872 57.179 56.287 0.034 0.000 0.975 51 K CB 0.428 32.936 32.500 0.012 0.000 0.901 51 K HN 0.501 nan 8.250 nan 0.000 0.506 52 I N 3.789 124.379 120.570 0.033 0.000 2.649 52 I HA 0.139 4.309 4.170 -0.000 0.000 0.275 52 I C -1.881 174.245 176.117 0.016 0.000 1.180 52 I CA -1.939 59.397 61.300 0.061 0.000 1.049 52 I CB 1.327 39.394 38.000 0.112 0.000 1.234 52 I HN 0.534 nan 8.210 nan 0.000 0.506 53 P HA -0.234 nan 4.420 nan 0.000 0.288 53 P C -0.441 176.776 177.300 -0.138 0.000 1.839 53 P CA 0.626 63.702 63.100 -0.039 0.000 1.590 53 P CB 0.003 31.724 31.700 0.034 0.000 0.616 54 Y N -2.897 117.411 120.300 0.014 0.000 2.569 54 Y HA -0.194 4.356 4.550 -0.000 0.000 0.035 54 Y C -0.730 175.179 175.900 0.014 0.000 1.759 54 Y CA -0.784 57.324 58.100 0.013 0.000 1.373 54 Y CB -2.920 35.550 38.460 0.015 0.000 2.021 54 Y HN 0.319 nan 8.280 nan 0.000 0.264 55 D N 4.106 124.543 120.400 0.061 0.000 2.425 55 D HA 0.142 4.782 4.640 -0.000 0.000 0.247 55 D C 1.488 177.841 176.300 0.088 0.000 1.147 55 D CA 0.304 54.293 54.000 -0.018 0.000 0.879 55 D CB 1.368 42.190 40.800 0.037 0.000 1.179 55 D HN 0.915 nan 8.370 nan 0.000 0.456 56 T N -0.119 114.406 114.554 -0.049 0.000 2.896 56 T HA -0.277 4.073 4.350 -0.000 0.000 0.270 56 T C 1.280 176.100 174.700 0.201 0.000 1.104 56 T CA 1.071 63.254 62.100 0.138 0.000 1.115 56 T CB -0.319 68.573 68.868 0.039 0.000 0.843 56 T HN 0.437 nan 8.240 nan 0.000 0.523 57 K N 0.214 120.695 120.400 0.135 0.000 2.228 57 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 57 K C 0.314 176.978 176.600 0.107 0.000 1.045 57 K CA 0.445 56.791 56.287 0.098 0.000 0.931 57 K CB -0.611 31.933 32.500 0.074 0.000 0.727 57 K HN 0.331 nan 8.250 nan 0.000 0.458 58 L N 1.266 122.589 121.223 0.168 0.000 2.461 58 L HA 0.070 4.410 4.340 -0.000 0.000 0.272 58 L C -0.070 176.816 176.870 0.027 0.000 1.197 58 L CA 0.882 55.767 54.840 0.075 0.000 0.836 58 L CB 0.385 42.444 42.059 -0.001 0.000 1.105 58 L HN 0.107 nan 8.230 nan 0.000 0.477 59 Q N 2.422 122.212 119.800 -0.017 0.000 2.371 59 Q HA 0.279 4.619 4.340 -0.000 0.000 0.244 59 Q C -1.243 174.734 176.000 -0.038 0.000 0.882 59 Q CA -0.625 55.165 55.803 -0.021 0.000 0.866 59 Q CB 1.367 30.107 28.738 0.003 0.000 1.399 59 Q HN 0.735 nan 8.270 nan 0.000 0.432 60 Q N 1.346 121.110 119.800 -0.059 0.000 2.222 60 Q HA 0.470 4.810 4.340 -0.000 0.000 0.211 60 Q C 0.763 176.742 176.000 -0.034 0.000 1.013 60 Q CA -0.424 55.346 55.803 -0.056 0.000 0.993 60 Q CB 0.923 29.614 28.738 -0.078 0.000 1.151 60 Q HN 0.436 nan 8.270 nan 0.000 0.544 61 V N -1.514 118.384 119.914 -0.028 0.000 2.246 61 V HA 0.367 4.487 4.120 -0.000 0.000 0.179 61 V C 0.738 176.825 176.094 -0.010 0.000 0.881 61 V CA 0.726 63.016 62.300 -0.016 0.000 1.121 61 V CB -1.724 30.094 31.823 -0.009 0.000 0.701 61 V HN 1.185 nan 8.190 nan 0.000 0.469 62 A N -2.666 120.154 122.820 0.000 0.000 2.396 62 A HA 0.741 5.061 4.320 -0.000 0.000 0.291 62 A C 0.737 178.343 177.584 0.035 0.000 1.021 62 A CA 0.417 52.461 52.037 0.011 0.000 0.563 62 A CB -0.237 18.771 19.000 0.014 0.000 1.507 62 A HN 1.791 nan 8.150 nan 0.000 0.646 63 A N -0.085 122.768 122.820 0.055 0.000 1.873 63 A HA -0.002 4.318 4.320 -0.000 0.000 0.215 63 A C 1.365 178.993 177.584 0.074 0.000 1.186 63 A CA 2.350 54.441 52.037 0.091 0.000 0.616 63 A CB -0.743 18.321 19.000 0.108 0.000 0.823 63 A HN 1.065 nan 8.150 nan 0.000 0.442 64 D N -2.594 117.836 120.400 0.051 0.000 2.349 64 D HA 0.258 4.898 4.640 -0.000 0.000 0.215 64 D C 1.270 177.573 176.300 0.006 0.000 1.016 64 D CA 1.228 55.248 54.000 0.034 0.000 0.870 64 D CB 0.112 40.935 40.800 0.038 0.000 0.917 64 D HN 0.700 nan 8.370 nan 0.000 0.524 65 G N 1.595 110.399 108.800 0.005 0.000 2.475 65 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.209 65 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.209 65 G C 0.490 175.380 174.900 -0.017 0.000 1.127 65 G CA 0.248 45.337 45.100 -0.019 0.000 0.681 65 G HN 0.806 nan 8.290 nan 0.000 0.517 66 S N 2.771 118.466 115.700 -0.009 0.000 3.689 66 S HA 0.117 4.587 4.470 -0.000 0.000 0.439 66 S C 0.543 175.141 174.600 -0.003 0.000 1.025 66 S CA 0.865 59.063 58.200 -0.003 0.000 1.576 66 S CB 0.069 63.274 63.200 0.009 0.000 0.965 66 S HN 0.574 nan 8.310 nan 0.000 0.578 67 K N 2.948 123.343 120.400 -0.008 0.000 2.365 67 K HA 0.056 4.376 4.320 -0.000 0.000 0.268 67 K C 0.729 177.327 176.600 -0.003 0.000 1.173 67 K CA 0.490 56.772 56.287 -0.008 0.000 1.204 67 K CB -0.807 31.688 32.500 -0.008 0.000 0.832 67 K HN 0.789 nan 8.250 nan 0.000 0.481 68 V N -0.881 119.029 119.914 -0.006 0.000 3.157 68 V HA 0.623 4.743 4.120 -0.000 0.000 0.312 68 V C 0.606 176.695 176.094 -0.008 0.000 1.502 68 V CA -0.798 61.501 62.300 -0.002 0.000 0.997 68 V CB 0.328 32.153 31.823 0.003 0.000 1.053 68 V HN 0.644 nan 8.190 nan 0.000 0.482 69 G N 0.873 109.671 108.800 -0.003 0.000 2.614 69 G HA2 0.354 4.314 3.960 -0.000 0.000 0.229 69 G HA3 0.354 4.314 3.960 -0.000 0.000 0.229 69 G C -0.584 174.301 174.900 -0.025 0.000 1.232 69 G CA 0.942 46.039 45.100 -0.005 0.000 0.857 69 G HN 1.404 nan 8.290 nan 0.000 0.560 70 L N -0.296 120.912 121.223 -0.025 0.000 2.342 70 L HA 0.686 5.026 4.340 -0.000 0.000 0.271 70 L C -0.228 176.621 176.870 -0.036 0.000 1.008 70 L CA -1.367 53.435 54.840 -0.064 0.000 0.818 70 L CB 1.798 43.782 42.059 -0.125 0.000 1.296 70 L HN 0.381 nan 8.230 nan 0.000 0.427 71 N N 0.524 119.186 118.700 -0.064 0.000 2.225 71 N HA 0.701 5.441 4.740 -0.000 0.000 0.298 71 N C -1.441 174.041 175.510 -0.047 0.000 1.076 71 N CA -0.435 52.588 53.050 -0.045 0.000 0.792 71 N CB 3.180 41.623 38.487 -0.073 0.000 1.498 71 N HN 0.699 nan 8.380 nan 0.000 0.474 72 V N -1.233 118.681 119.914 -0.000 0.000 2.495 72 V HA 1.006 5.126 4.120 -0.000 0.000 0.298 72 V C 0.360 176.448 176.094 -0.009 0.000 1.031 72 V CA -0.438 61.873 62.300 0.018 0.000 0.871 72 V CB 1.073 32.964 31.823 0.113 0.000 0.988 72 V HN 0.682 nan 8.190 nan 0.000 0.432 73 G N 2.230 110.993 108.800 -0.062 0.000 3.105 73 G HA2 1.085 5.045 3.960 -0.000 0.000 0.277 73 G HA3 1.085 5.045 3.960 -0.000 0.000 0.277 73 G C -0.624 174.249 174.900 -0.046 0.000 1.375 73 G CA -0.304 44.753 45.100 -0.072 0.000 0.962 73 G HN 1.891 nan 8.290 nan 0.000 0.541 74 A N -2.456 120.340 122.820 -0.040 0.000 2.462 74 A HA 0.848 5.168 4.320 -0.000 0.000 0.299 74 A C -1.688 175.901 177.584 0.008 0.000 1.047 74 A CA 0.279 52.310 52.037 -0.010 0.000 0.581 74 A CB 0.834 19.868 19.000 0.056 0.000 1.466 74 A HN 2.230 nan 8.150 nan 0.000 0.616 75 V N -0.837 119.087 119.914 0.016 0.000 3.264 75 V HA 0.858 4.978 4.120 -0.000 0.000 0.294 75 V C -2.098 173.980 176.094 -0.027 0.000 1.429 75 V CA -0.033 62.283 62.300 0.027 0.000 1.053 75 V CB 2.007 33.852 31.823 0.037 0.000 1.128 75 V HN 1.862 nan 8.190 nan 0.000 0.452 76 L N 4.487 125.680 121.223 -0.050 0.000 2.592 76 L HA 0.616 4.956 4.340 -0.000 0.000 0.258 76 L C -1.264 175.545 176.870 -0.102 0.000 0.926 76 L CA -0.502 54.263 54.840 -0.126 0.000 0.885 76 L CB 2.019 43.890 42.059 -0.313 0.000 1.380 76 L HN 0.914 nan 8.230 nan 0.000 0.415 77 M N 5.041 124.575 119.600 -0.111 0.000 2.055 77 M HA 0.363 4.843 4.480 -0.000 0.000 0.347 77 M C -1.511 174.684 176.300 -0.175 0.000 1.123 77 M CA -0.592 54.632 55.300 -0.127 0.000 1.035 77 M CB 0.971 33.479 32.600 -0.153 0.000 1.484 77 M HN 0.595 nan 8.290 nan 0.000 0.428 78 L N 7.943 129.091 121.223 -0.124 0.000 2.454 78 L HA 0.646 4.986 4.340 -0.000 0.000 0.256 78 L C -1.983 174.805 176.870 -0.137 0.000 1.136 78 L CA -1.484 53.278 54.840 -0.131 0.000 0.804 78 L CB 0.804 42.847 42.059 -0.026 0.000 1.181 78 L HN 0.508 nan 8.230 nan 0.000 0.469 79 P HA 0.054 nan 4.420 nan 0.000 0.275 79 P C -0.996 176.269 177.300 -0.058 0.000 1.227 79 P CA -0.507 62.469 63.100 -0.207 0.000 0.781 79 P CB 0.616 31.997 31.700 -0.533 0.000 0.906 80 E N 1.479 121.679 120.200 -0.000 0.000 2.820 80 E HA 0.160 4.510 4.350 -0.000 0.000 0.251 80 E C 1.480 178.083 176.600 0.005 0.000 0.944 80 E CA 2.335 58.760 56.400 0.041 0.000 0.955 80 E CB -0.863 28.921 29.700 0.141 0.000 0.904 80 E HN 0.774 nan 8.360 nan 0.000 0.513 81 G N 3.756 112.576 108.800 0.034 0.000 2.397 81 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.211 81 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.211 81 G C 0.001 174.879 174.900 -0.038 0.000 1.077 81 G CA -0.241 44.843 45.100 -0.025 0.000 0.649 81 G HN 0.430 nan 8.290 nan 0.000 0.511 82 F N 4.322 124.191 119.950 -0.135 0.000 2.578 82 F HA 0.450 4.977 4.527 -0.000 0.000 0.381 82 F C 1.294 177.050 175.800 -0.075 0.000 1.069 82 F CA 0.461 58.401 58.000 -0.100 0.000 1.231 82 F CB 0.756 39.709 39.000 -0.079 0.000 1.086 82 F HN 0.350 nan 8.300 nan 0.000 0.564 83 K N 3.409 123.785 120.400 -0.041 0.000 2.331 83 K HA 0.597 4.917 4.320 -0.000 0.000 0.238 83 K C -1.137 175.451 176.600 -0.021 0.000 1.058 83 K CA -1.070 55.206 56.287 -0.017 0.000 0.871 83 K CB 1.654 34.124 32.500 -0.051 0.000 1.292 83 K HN 0.432 nan 8.250 nan 0.000 0.470 84 I N 1.655 122.241 120.570 0.026 0.000 2.396 84 I HA 0.192 4.362 4.170 -0.000 0.000 0.289 84 I C 0.041 176.157 176.117 -0.002 0.000 1.056 84 I CA 0.149 61.483 61.300 0.057 0.000 1.365 84 I CB 0.494 38.587 38.000 0.155 0.000 1.407 84 I HN 0.771 nan 8.210 nan 0.000 0.509 85 A N 9.588 132.383 122.820 -0.042 0.000 2.632 85 A HA 0.157 4.477 4.320 -0.000 0.000 0.229 85 A C -2.196 175.367 177.584 -0.035 0.000 1.047 85 A CA -0.404 51.594 52.037 -0.065 0.000 0.754 85 A CB -1.077 17.881 19.000 -0.071 0.000 0.969 85 A HN 0.653 nan 8.150 nan 0.000 0.509 86 P HA 0.168 nan 4.420 nan 0.000 0.281 86 P C 0.431 177.713 177.300 -0.029 0.000 1.252 86 P CA -0.191 62.889 63.100 -0.033 0.000 0.778 86 P CB 1.434 33.111 31.700 -0.037 0.000 0.895 87 E N 4.279 124.463 120.200 -0.027 0.000 2.072 87 E HA -0.316 4.034 4.350 -0.000 0.000 0.218 87 E C 1.667 178.252 176.600 -0.026 0.000 1.051 87 E CA 2.458 58.840 56.400 -0.029 0.000 0.880 87 E CB -0.669 29.013 29.700 -0.031 0.000 0.783 87 E HN 0.551 nan 8.360 nan 0.000 0.473 88 E N 0.720 120.906 120.200 -0.024 0.000 2.132 88 E HA -0.316 4.034 4.350 -0.000 0.000 0.218 88 E C 1.950 178.539 176.600 -0.019 0.000 1.058 88 E CA 1.554 57.942 56.400 -0.021 0.000 0.882 88 E CB -0.682 29.006 29.700 -0.020 0.000 0.774 88 E HN 0.169 nan 8.360 nan 0.000 0.467 89 R N 0.824 121.312 120.500 -0.021 0.000 1.369 89 R HA 0.102 4.442 4.340 -0.000 0.000 0.097 89 R C 1.655 177.946 176.300 -0.015 0.000 0.565 89 R CA 0.711 56.800 56.100 -0.018 0.000 1.907 89 R CB -1.148 29.138 30.300 -0.023 0.000 0.513 89 R HN 0.421 nan 8.270 nan 0.000 0.743 90 I N 1.277 121.837 120.570 -0.017 0.000 6.313 90 I HA -0.206 3.964 4.170 -0.000 0.000 0.126 90 I C -2.067 174.047 176.117 -0.004 0.000 1.598 90 I CA -0.388 60.905 61.300 -0.011 0.000 2.457 90 I CB -1.455 36.535 38.000 -0.016 0.000 3.027 90 I HN 0.274 nan 8.210 nan 0.000 0.280 91 P HA -0.141 nan 4.420 nan 0.000 0.246 91 P C 0.528 177.830 177.300 0.004 0.000 1.092 91 P CA 1.522 64.626 63.100 0.005 0.000 0.795 91 P CB 0.002 31.711 31.700 0.015 0.000 0.700 92 E N 1.802 122.002 120.200 -0.000 0.000 9.198 92 E HA -0.313 4.037 4.350 -0.000 0.000 0.446 92 E C 0.176 176.774 176.600 -0.004 0.000 1.403 92 E CA 1.039 57.438 56.400 -0.002 0.000 2.436 92 E CB -0.547 29.154 29.700 0.001 0.000 1.041 92 E HN 0.441 nan 8.360 nan 0.000 0.405 93 E N 0.616 120.813 120.200 -0.005 0.000 2.347 93 E HA -0.026 4.324 4.350 -0.000 0.000 0.196 93 E C 1.908 178.505 176.600 -0.006 0.000 1.008 93 E CA 0.882 57.277 56.400 -0.008 0.000 0.852 93 E CB -0.130 29.565 29.700 -0.008 0.000 0.783 93 E HN 0.485 nan 8.360 nan 0.000 0.505 94 L N 0.446 121.668 121.223 -0.002 0.000 2.211 94 L HA -0.253 4.087 4.340 -0.000 0.000 0.216 94 L C 1.129 177.998 176.870 -0.001 0.000 1.092 94 L CA 1.919 56.760 54.840 0.000 0.000 0.767 94 L CB -0.290 41.773 42.059 0.006 0.000 0.894 94 L HN 0.180 nan 8.230 nan 0.000 0.437 95 K N 0.076 120.476 120.400 -0.001 0.000 2.167 95 K HA 0.001 4.321 4.320 -0.000 0.000 0.214 95 K C 1.776 178.367 176.600 -0.015 0.000 1.024 95 K CA 0.418 56.705 56.287 0.000 0.000 0.951 95 K CB -0.691 31.815 32.500 0.009 0.000 0.907 95 K HN 0.138 nan 8.250 nan 0.000 0.459 96 K N 1.987 122.377 120.400 -0.016 0.000 2.081 96 K HA -0.232 4.088 4.320 -0.000 0.000 0.222 96 K C 1.659 178.237 176.600 -0.036 0.000 1.055 96 K CA 2.112 58.383 56.287 -0.027 0.000 0.954 96 K CB -0.383 32.102 32.500 -0.024 0.000 0.732 96 K HN 0.377 nan 8.250 nan 0.000 0.458 97 E N 1.668 121.851 120.200 -0.028 0.000 2.526 97 E HA -0.125 4.225 4.350 -0.000 0.000 0.206 97 E C 1.045 177.607 176.600 -0.064 0.000 1.139 97 E CA 0.839 57.222 56.400 -0.028 0.000 0.913 97 E CB -0.040 29.652 29.700 -0.012 0.000 0.868 97 E HN 0.272 nan 8.360 nan 0.000 0.564 98 V N -0.698 119.151 119.914 -0.108 0.000 2.854 98 V HA 0.280 4.400 4.120 -0.000 0.000 0.236 98 V C 1.340 177.199 176.094 -0.392 0.000 1.157 98 V CA 0.669 62.847 62.300 -0.204 0.000 1.187 98 V CB 0.352 32.097 31.823 -0.130 0.000 0.949 98 V HN 0.335 nan 8.190 nan 0.000 0.488 99 G N 1.375 110.037 108.800 -0.231 0.000 2.588 99 G HA2 0.561 4.521 3.960 -0.000 0.000 0.312 99 G HA3 0.561 4.521 3.960 -0.000 0.000 0.312 99 G C -1.089 173.767 174.900 -0.073 0.000 1.257 99 G CA -0.182 44.802 45.100 -0.194 0.000 0.994 99 G HN 0.299 nan 8.290 nan 0.000 0.498 100 D N 2.545 122.954 120.400 0.015 0.000 2.443 100 D HA 0.311 4.951 4.640 -0.000 0.000 0.281 100 D C 0.117 176.448 176.300 0.051 0.000 1.210 100 D CA -0.043 53.961 54.000 0.007 0.000 0.875 100 D CB 1.880 42.713 40.800 0.056 0.000 1.125 100 D HN 0.386 nan 8.370 nan 0.000 0.503 101 V N -1.879 117.964 119.914 -0.119 0.000 3.112 101 V HA 0.477 4.597 4.120 -0.000 0.000 0.310 101 V C -1.316 174.616 176.094 -0.271 0.000 1.364 101 V CA -1.123 61.151 62.300 -0.043 0.000 1.058 101 V CB 2.105 34.057 31.823 0.216 0.000 1.079 101 V HN 0.129 nan 8.190 nan 0.000 0.463 102 Y N 1.769 121.973 120.300 -0.161 0.000 2.350 102 Y HA 0.672 5.222 4.550 0.000 0.000 0.340 102 Y C -0.771 175.235 175.900 0.176 0.000 1.006 102 Y CA -2.199 55.825 58.100 -0.126 0.000 1.166 102 Y CB 0.732 39.180 38.460 -0.021 0.000 1.168 102 Y HN 0.525 nan 8.280 nan 0.000 0.502 103 F N 7.290 127.222 119.950 -0.029 0.000 2.325 103 F HA 0.281 4.808 4.527 0.000 0.000 0.369 103 F C 0.054 175.659 175.800 -0.326 0.000 1.095 103 F CA -1.104 56.812 58.000 -0.140 0.000 1.082 103 F CB 0.944 39.943 39.000 -0.001 0.000 1.289 103 F HN 0.398 nan 8.300 nan 0.000 0.462 104 Q N 3.476 123.091 119.800 -0.309 0.000 2.235 104 Q HA 0.576 4.916 4.340 -0.000 0.000 0.256 104 Q C -3.158 172.822 176.000 -0.032 0.000 0.951 104 Q CA -2.523 53.100 55.803 -0.300 0.000 0.890 104 Q CB 2.030 30.469 28.738 -0.497 0.000 1.279 104 Q HN 0.236 nan 8.270 nan 0.000 0.444 105 P HA 0.037 nan 4.420 nan 0.000 0.274 105 P C -0.478 176.902 177.300 0.134 0.000 1.264 105 P CA -0.054 63.104 63.100 0.096 0.000 0.795 105 P CB 0.351 32.103 31.700 0.087 0.000 1.064 106 Y N 0.159 120.491 120.300 0.053 0.000 2.858 106 Y HA 0.265 4.815 4.550 -0.000 0.000 0.196 106 Y C 1.022 176.961 175.900 0.065 0.000 0.925 106 Y CA 0.398 58.541 58.100 0.071 0.000 1.172 106 Y CB -0.281 38.222 38.460 0.072 0.000 1.050 106 Y HN 0.014 nan 8.280 nan 0.000 0.460 107 K N 2.075 122.718 120.400 0.405 0.000 2.485 107 K HA -0.066 4.254 4.320 -0.000 0.000 0.277 107 K C -0.612 176.065 176.600 0.129 0.000 0.990 107 K CA 0.231 56.648 56.287 0.217 0.000 0.994 107 K CB 0.186 32.842 32.500 0.260 0.000 0.906 107 K HN 0.406 nan 8.250 nan 0.000 0.488 108 E N 1.261 121.506 120.200 0.074 0.000 2.614 108 E HA -0.103 4.247 4.350 -0.000 0.000 0.245 108 E C 0.691 177.329 176.600 0.063 0.000 1.039 108 E CA 1.008 57.442 56.400 0.057 0.000 0.948 108 E CB 0.202 29.925 29.700 0.038 0.000 0.937 108 E HN 0.872 nan 8.360 nan 0.000 0.498 109 G N 3.477 112.315 108.800 0.063 0.000 2.799 109 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.200 109 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.200 109 G C 0.053 174.991 174.900 0.062 0.000 1.206 109 G CA -0.603 44.531 45.100 0.057 0.000 0.827 109 G HN 0.524 nan 8.290 nan 0.000 0.511 110 Q N 1.939 121.786 119.800 0.079 0.000 2.364 110 Q HA 0.185 4.525 4.340 -0.000 0.000 0.263 110 Q C 0.524 176.571 176.000 0.078 0.000 1.276 110 Q CA 0.155 56.005 55.803 0.078 0.000 0.923 110 Q CB 0.356 29.150 28.738 0.095 0.000 1.477 110 Q HN 0.474 nan 8.270 nan 0.000 0.484 111 D N 1.369 121.806 120.400 0.062 0.000 2.194 111 D HA -0.147 4.493 4.640 -0.000 0.000 0.204 111 D C 1.456 177.797 176.300 0.069 0.000 0.964 111 D CA 0.763 54.801 54.000 0.064 0.000 0.846 111 D CB 0.072 40.898 40.800 0.044 0.000 0.962 111 D HN 0.620 nan 8.370 nan 0.000 0.490 112 N N 1.105 119.842 118.700 0.061 0.000 2.396 112 N HA -0.095 4.645 4.740 -0.000 0.000 0.180 112 N C 0.449 175.979 175.510 0.034 0.000 1.028 112 N CA 0.367 53.453 53.050 0.060 0.000 0.893 112 N CB 0.121 38.642 38.487 0.057 0.000 0.967 112 N HN -0.045 nan 8.380 nan 0.000 0.440 113 V N 1.896 121.838 119.914 0.047 0.000 2.364 113 V HA 0.392 4.512 4.120 -0.000 0.000 0.272 113 V C 0.014 176.160 176.094 0.085 0.000 1.036 113 V CA -0.490 61.838 62.300 0.047 0.000 0.880 113 V CB 0.991 32.850 31.823 0.061 0.000 0.991 113 V HN 0.129 nan 8.190 nan 0.000 0.460 114 L N 5.677 126.943 121.223 0.072 0.000 2.401 114 L HA 0.636 4.976 4.340 -0.000 0.000 0.266 114 L C -0.659 176.282 176.870 0.118 0.000 0.991 114 L CA -0.358 54.546 54.840 0.108 0.000 0.818 114 L CB 2.399 44.531 42.059 0.122 0.000 1.321 114 L HN 0.472 nan 8.230 nan 0.000 0.413 115 L N 2.189 123.496 121.223 0.141 0.000 2.298 115 L HA 0.676 5.016 4.340 -0.000 0.000 0.268 115 L C -0.837 176.126 176.870 0.156 0.000 1.010 115 L CA -0.993 53.939 54.840 0.153 0.000 0.812 115 L CB 2.262 44.435 42.059 0.190 0.000 1.331 115 L HN 0.188 nan 8.230 nan 0.000 0.450 116 V N 0.880 120.898 119.914 0.172 0.000 2.385 116 V HA 0.226 4.346 4.120 -0.000 0.000 0.277 116 V C 0.871 177.112 176.094 0.246 0.000 1.012 116 V CA -0.186 62.246 62.300 0.220 0.000 0.832 116 V CB 0.869 32.797 31.823 0.174 0.000 1.028 116 V HN 0.973 nan 8.190 nan 0.000 0.436 117 G N 6.182 115.146 108.800 0.274 0.000 2.587 117 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.217 117 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.217 117 G C -1.084 174.000 174.900 0.308 0.000 1.240 117 G CA 0.581 45.912 45.100 0.385 0.000 0.794 117 G HN 0.581 nan 8.290 nan 0.000 0.580 118 P HA 0.047 nan 4.420 nan 0.000 0.255 118 P C -0.485 176.909 177.300 0.156 0.000 1.173 118 P CA 0.743 63.960 63.100 0.195 0.000 0.780 118 P CB 0.053 31.879 31.700 0.210 0.000 0.758 119 L N 6.012 127.294 121.223 0.098 0.000 2.719 119 L HA 0.285 4.625 4.340 -0.000 0.000 0.236 119 L C -1.289 175.587 176.870 0.010 0.000 1.221 119 L CA -1.859 53.013 54.840 0.053 0.000 1.048 119 L CB 0.635 42.706 42.059 0.019 0.000 1.364 119 L HN 0.120 nan 8.230 nan 0.000 0.447 120 P HA -0.263 nan 4.420 nan 0.000 0.222 120 P C 1.180 178.429 177.300 -0.085 0.000 1.155 120 P CA 1.954 64.957 63.100 -0.161 0.000 0.890 120 P CB 0.192 31.716 31.700 -0.294 0.000 0.790 121 G N -0.952 107.849 108.800 0.003 0.000 2.481 121 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.230 121 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.230 121 G C 0.464 175.419 174.900 0.092 0.000 1.210 121 G CA 0.114 45.238 45.100 0.039 0.000 0.936 121 G HN 0.331 nan 8.290 nan 0.000 0.583 122 E N 0.300 120.559 120.200 0.098 0.000 2.428 122 E HA 0.023 4.373 4.350 -0.000 0.000 0.199 122 E C 1.638 178.281 176.600 0.071 0.000 1.172 122 E CA 0.870 57.340 56.400 0.116 0.000 0.941 122 E CB -0.098 29.667 29.700 0.108 0.000 1.001 122 E HN 0.387 nan 8.360 nan 0.000 0.501 123 Q N -0.603 119.233 119.800 0.059 0.000 2.527 123 Q HA 0.059 4.399 4.340 -0.000 0.000 0.194 123 Q C -0.091 176.068 176.000 0.266 0.000 0.963 123 Q CA 0.613 56.459 55.803 0.072 0.000 0.861 123 Q CB 0.213 28.878 28.738 -0.121 0.000 1.051 123 Q HN 0.405 nan 8.270 nan 0.000 0.605 124 Y N 2.401 122.724 120.300 0.039 0.000 2.691 124 Y HA 0.184 4.734 4.550 -0.000 0.000 0.338 124 Y C 1.071 176.998 175.900 0.044 0.000 1.148 124 Y CA -0.477 57.646 58.100 0.038 0.000 1.430 124 Y CB 0.645 39.132 38.460 0.044 0.000 1.303 124 Y HN 0.193 nan 8.280 nan 0.000 0.499 125 Q N 1.399 121.300 119.800 0.168 0.000 2.282 125 Q HA -0.030 4.310 4.340 -0.000 0.000 0.206 125 Q C 0.861 176.903 176.000 0.069 0.000 0.878 125 Q CA 0.297 56.153 55.803 0.089 0.000 0.944 125 Q CB 0.730 29.465 28.738 -0.005 0.000 1.100 125 Q HN 0.716 nan 8.270 nan 0.000 0.509 126 E N 0.412 120.655 120.200 0.071 0.000 2.330 126 E HA 0.074 4.424 4.350 -0.000 0.000 0.200 126 E C -0.267 176.381 176.600 0.079 0.000 0.922 126 E CA -0.019 56.410 56.400 0.048 0.000 0.935 126 E CB 0.419 30.122 29.700 0.004 0.000 0.917 126 E HN 0.131 nan 8.360 nan 0.000 0.491 127 I N 1.110 121.716 120.570 0.059 0.000 4.891 127 I HA -0.233 3.937 4.170 -0.000 0.000 0.126 127 I C -0.069 176.064 176.117 0.026 0.000 1.208 127 I CA 0.512 61.832 61.300 0.035 0.000 2.657 127 I CB -1.935 36.160 38.000 0.159 0.000 1.997 127 I HN -0.057 nan 8.210 nan 0.000 0.324 128 V N 1.876 121.749 119.914 -0.070 0.000 2.775 128 V HA 0.479 4.599 4.120 -0.000 0.000 0.299 128 V C 0.189 176.226 176.094 -0.094 0.000 1.062 128 V CA -0.270 62.048 62.300 0.031 0.000 1.063 128 V CB 1.052 32.868 31.823 -0.011 0.000 0.994 128 V HN 0.283 nan 8.190 nan 0.000 0.483 129 F N 4.664 124.600 119.950 -0.022 0.000 2.430 129 F HA 0.504 5.031 4.527 0.000 0.000 0.362 129 F C -2.154 173.655 175.800 0.016 0.000 1.103 129 F CA -2.561 55.414 58.000 -0.042 0.000 1.045 129 F CB 1.896 40.808 39.000 -0.147 0.000 1.276 129 F HN 0.412 nan 8.300 nan 0.000 0.444 130 P HA 0.113 nan 4.420 nan 0.000 0.276 130 P C -0.747 176.559 177.300 0.010 0.000 1.264 130 P CA 0.172 63.318 63.100 0.075 0.000 0.769 130 P CB 2.055 33.797 31.700 0.069 0.000 0.840 131 V N 5.919 125.715 119.914 -0.197 0.000 2.638 131 V HA 0.439 4.559 4.120 -0.000 0.000 0.306 131 V C -0.869 174.791 176.094 -0.725 0.000 1.052 131 V CA -1.154 60.921 62.300 -0.375 0.000 0.885 131 V CB 2.101 33.716 31.823 -0.346 0.000 0.999 131 V HN 0.335 nan 8.190 nan 0.000 0.424 132 L N 5.417 126.381 121.223 -0.432 0.000 2.379 132 L HA 0.736 5.076 4.340 -0.000 0.000 0.269 132 L C 0.249 176.840 176.870 -0.465 0.000 1.084 132 L CA 0.757 55.369 54.840 -0.381 0.000 0.802 132 L CB 1.950 43.876 42.059 -0.221 0.000 1.175 132 L HN 0.840 nan 8.230 nan 0.000 0.448 133 S N 3.987 119.468 115.700 -0.364 0.000 2.475 133 S HA 0.718 5.188 4.470 -0.000 0.000 0.298 133 S C -2.552 171.684 174.600 -0.606 0.000 1.119 133 S CA -1.480 56.334 58.200 -0.644 0.000 1.085 133 S CB 1.265 64.430 63.200 -0.059 0.000 1.028 133 S HN 0.529 nan 8.310 nan 0.000 0.489 134 P HA 0.266 nan 4.420 nan 0.000 0.275 134 P C -1.077 176.014 177.300 -0.348 0.000 1.266 134 P CA -0.588 62.225 63.100 -0.478 0.000 0.793 134 P CB 0.437 31.859 31.700 -0.463 0.000 1.074 135 N N 1.005 119.558 118.700 -0.246 0.000 2.442 135 N HA 0.228 4.968 4.740 -0.000 0.000 0.274 135 N C -2.234 173.166 175.510 -0.185 0.000 1.002 135 N CA -2.259 50.678 53.050 -0.189 0.000 0.910 135 N CB 1.412 39.828 38.487 -0.118 0.000 1.244 135 N HN 0.186 nan 8.380 nan 0.000 0.492 136 P HA 0.164 nan 4.420 nan 0.000 0.257 136 P C 0.177 177.454 177.300 -0.038 0.000 1.325 136 P CA 0.242 63.238 63.100 -0.173 0.000 0.850 136 P CB 0.408 31.932 31.700 -0.295 0.000 1.324 137 T N -1.973 112.571 114.554 -0.017 0.000 2.978 137 T HA -0.014 4.336 4.350 -0.000 0.000 0.248 137 T C 1.751 176.450 174.700 -0.002 0.000 1.018 137 T CA 1.155 63.270 62.100 0.025 0.000 1.026 137 T CB -0.363 68.534 68.868 0.049 0.000 1.032 137 T HN 0.231 nan 8.240 nan 0.000 0.485 138 T N -0.302 114.235 114.554 -0.029 0.000 3.043 138 T HA 0.061 4.411 4.350 -0.000 0.000 0.263 138 T C 0.298 174.976 174.700 -0.037 0.000 1.094 138 T CA 0.604 62.685 62.100 -0.031 0.000 1.127 138 T CB -0.091 68.750 68.868 -0.045 0.000 0.905 138 T HN 0.216 nan 8.240 nan 0.000 0.490 139 D N 0.052 120.419 120.400 -0.054 0.000 2.402 139 D HA 0.404 5.044 4.640 -0.000 0.000 0.252 139 D C 0.136 176.386 176.300 -0.083 0.000 1.294 139 D CA -0.635 53.327 54.000 -0.064 0.000 0.948 139 D CB 1.463 42.214 40.800 -0.082 0.000 1.202 139 D HN -0.151 nan 8.370 nan 0.000 0.561 140 K N 1.668 122.037 120.400 -0.052 0.000 2.555 140 K HA 0.073 4.393 4.320 -0.000 0.000 0.193 140 K C 1.094 177.606 176.600 -0.146 0.000 1.032 140 K CA 0.286 56.544 56.287 -0.049 0.000 1.004 140 K CB -0.120 32.394 32.500 0.022 0.000 0.804 140 K HN 0.253 nan 8.250 nan 0.000 0.496 141 N N 0.072 118.680 118.700 -0.154 0.000 2.412 141 N HA 0.127 4.867 4.740 -0.000 0.000 0.184 141 N C -0.619 174.683 175.510 -0.346 0.000 1.101 141 N CA 0.200 53.153 53.050 -0.162 0.000 0.881 141 N CB 0.349 38.803 38.487 -0.055 0.000 0.969 141 N HN 0.076 nan 8.380 nan 0.000 0.459 142 I N 1.027 121.354 120.570 -0.404 0.000 2.354 142 I HA 0.222 4.392 4.170 -0.000 0.000 0.292 142 I C -0.269 175.583 176.117 -0.441 0.000 0.989 142 I CA -0.697 60.391 61.300 -0.353 0.000 1.188 142 I CB 1.051 38.913 38.000 -0.231 0.000 1.342 142 I HN 0.125 nan 8.210 nan 0.000 0.457 143 H N 4.887 124.045 119.070 0.146 0.000 2.737 143 H HA 0.469 5.025 4.556 0.000 0.000 0.358 143 H C -0.287 175.222 175.328 0.301 0.000 1.187 143 H CA -0.567 55.640 56.048 0.266 0.000 1.221 143 H CB 1.573 31.507 29.762 0.286 0.000 1.799 143 H HN 0.283 nan 8.280 nan 0.000 0.568 144 F N 0.187 120.348 119.950 0.351 0.000 2.270 144 F HA 0.335 4.862 4.527 -0.000 0.000 0.189 144 F C 1.778 177.797 175.800 0.365 0.000 0.694 144 F CA 1.064 59.241 58.000 0.296 0.000 1.083 144 F CB -0.620 38.488 39.000 0.179 0.000 2.229 144 F HN 0.822 nan 8.300 nan 0.000 0.686 145 G N 0.330 109.432 108.800 0.503 0.000 2.740 145 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.250 145 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.250 145 G C -0.550 174.509 174.900 0.265 0.000 1.358 145 G CA -0.537 44.729 45.100 0.276 0.000 0.897 145 G HN 0.484 nan 8.290 nan 0.000 0.567 146 K N -0.732 119.743 120.400 0.124 0.000 2.219 146 K HA 0.488 4.808 4.320 -0.000 0.000 0.258 146 K C -0.913 175.749 176.600 0.104 0.000 1.008 146 K CA 0.253 56.599 56.287 0.098 0.000 0.928 146 K CB 0.815 33.329 32.500 0.022 0.000 0.983 146 K HN 0.434 nan 8.250 nan 0.000 0.484 147 Y N -0.753 119.503 120.300 -0.074 0.000 2.513 147 Y HA 0.280 4.830 4.550 0.000 0.000 0.340 147 Y C -0.135 175.678 175.900 -0.144 0.000 1.055 147 Y CA -0.768 57.273 58.100 -0.099 0.000 1.020 147 Y CB 1.927 40.305 38.460 -0.137 0.000 1.301 147 Y HN 0.714 nan 8.280 nan 0.000 0.453 148 A N 3.599 126.421 122.820 0.003 0.000 2.406 148 A HA 0.658 4.978 4.320 -0.000 0.000 0.243 148 A C -0.706 176.692 177.584 -0.309 0.000 1.082 148 A CA 0.199 52.169 52.037 -0.113 0.000 0.786 148 A CB 0.007 18.957 19.000 -0.083 0.000 1.029 148 A HN 0.651 nan 8.150 nan 0.000 0.495 149 I N 1.084 121.435 120.570 -0.365 0.000 2.586 149 I HA 0.291 4.461 4.170 -0.000 0.000 0.288 149 I C -0.959 175.053 176.117 -0.176 0.000 1.147 149 I CA -0.191 60.912 61.300 -0.328 0.000 1.047 149 I CB 1.939 39.830 38.000 -0.181 0.000 1.244 149 I HN 0.866 nan 8.210 nan 0.000 0.429 150 H N 5.787 124.809 119.070 -0.080 0.000 2.747 150 H HA 0.840 5.396 4.556 -0.000 0.000 0.371 150 H C -1.147 174.132 175.328 -0.083 0.000 1.161 150 H CA -1.072 54.932 56.048 -0.074 0.000 1.167 150 H CB 3.279 33.006 29.762 -0.059 0.000 1.732 150 H HN 0.452 nan 8.280 nan 0.000 0.544 151 L N 0.592 121.853 121.223 0.064 0.000 2.472 151 L HA 0.726 5.066 4.340 -0.000 0.000 0.260 151 L C -1.175 175.728 176.870 0.055 0.000 0.963 151 L CA -0.490 54.358 54.840 0.013 0.000 0.829 151 L CB 2.149 44.178 42.059 -0.051 0.000 1.348 151 L HN 0.834 nan 8.230 nan 0.000 0.408 152 G N 3.173 112.042 108.800 0.115 0.000 2.866 152 G HA2 0.692 4.652 3.960 -0.000 0.000 0.291 152 G HA3 0.692 4.652 3.960 -0.000 0.000 0.291 152 G C -0.986 174.088 174.900 0.291 0.000 1.476 152 G CA -0.006 45.295 45.100 0.336 0.000 1.048 152 G HN 0.859 nan 8.290 nan 0.000 0.542 153 A N 3.034 126.030 122.820 0.294 0.000 2.305 153 A HA 0.745 5.065 4.320 -0.000 0.000 0.322 153 A C 0.191 177.877 177.584 0.170 0.000 1.187 153 A CA -0.832 51.296 52.037 0.150 0.000 0.825 153 A CB 1.153 20.217 19.000 0.107 0.000 1.164 153 A HN 0.609 nan 8.150 nan 0.000 0.498 154 N N 0.945 119.582 118.700 -0.105 0.000 2.938 154 N HA 0.697 5.437 4.740 -0.000 0.000 0.335 154 N C -0.398 175.008 175.510 -0.173 0.000 1.358 154 N CA -0.171 52.711 53.050 -0.281 0.000 0.812 154 N CB 1.496 39.571 38.487 -0.687 0.000 1.233 154 N HN 0.935 nan 8.380 nan 0.000 0.593 155 R N -2.152 118.200 120.500 -0.248 0.000 3.799 155 R HA 0.278 4.618 4.340 -0.000 0.000 0.263 155 R C -0.706 175.597 176.300 0.005 0.000 0.932 155 R CA -0.164 55.866 56.100 -0.118 0.000 0.831 155 R CB -0.960 29.302 30.300 -0.063 0.000 1.381 155 R HN 0.782 nan 8.270 nan 0.000 0.531 156 G N 1.195 109.968 108.800 -0.045 0.000 2.801 156 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.686 156 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.686 156 G C -0.538 174.373 174.900 0.017 0.000 1.507 156 G CA 0.030 45.110 45.100 -0.034 0.000 0.980 156 G HN 0.764 nan 8.290 nan 0.000 0.589 157 R N 0.273 120.707 120.500 -0.110 0.000 2.861 157 R HA 0.375 4.715 4.340 -0.000 0.000 0.268 157 R C 1.503 177.530 176.300 -0.454 0.000 1.027 157 R CA 0.509 56.496 56.100 -0.188 0.000 1.163 157 R CB 0.042 30.266 30.300 -0.126 0.000 1.060 157 R HN 0.979 nan 8.270 nan 0.000 0.483 158 G N 0.194 108.736 108.800 -0.430 0.000 2.606 158 G HA2 0.079 4.039 3.960 -0.000 0.000 0.252 158 G HA3 0.079 4.039 3.960 -0.000 0.000 0.252 158 G C -0.063 174.593 174.900 -0.406 0.000 1.206 158 G CA -0.327 44.426 45.100 -0.578 0.000 0.861 158 G HN 0.482 nan 8.290 nan 0.000 0.561 159 Q N -0.862 118.739 119.800 -0.332 0.000 2.316 159 Q HA 0.351 4.691 4.340 -0.000 0.000 0.235 159 Q C 0.450 176.430 176.000 -0.033 0.000 0.863 159 Q CA 0.373 56.070 55.803 -0.177 0.000 0.939 159 Q CB 0.897 29.522 28.738 -0.188 0.000 1.108 159 Q HN 0.538 nan 8.270 nan 0.000 0.522 160 I N -0.114 120.459 120.570 0.004 0.000 2.730 160 I HA 0.361 4.531 4.170 -0.000 0.000 0.298 160 I C -1.137 175.083 176.117 0.173 0.000 1.089 160 I CA -1.281 60.093 61.300 0.123 0.000 1.041 160 I CB 1.797 39.857 38.000 0.101 0.000 1.235 160 I HN -0.109 nan 8.210 nan 0.000 0.423 161 Y N 4.720 125.086 120.300 0.110 0.000 2.496 161 Y HA 0.364 4.914 4.550 -0.000 0.000 0.331 161 Y C -1.505 174.475 175.900 0.132 0.000 1.140 161 Y CA -1.614 56.583 58.100 0.162 0.000 1.166 161 Y CB 1.143 39.683 38.460 0.132 0.000 1.249 161 Y HN 0.352 nan 8.280 nan 0.000 0.479 162 P HA -0.081 nan 4.420 nan 0.000 0.236 162 P C 1.060 178.365 177.300 0.008 0.000 1.177 162 P CA 1.349 64.450 63.100 0.003 0.000 0.773 162 P CB 0.046 31.485 31.700 -0.435 0.000 0.878 163 T N -3.095 111.533 114.554 0.123 0.000 2.770 163 T HA 0.134 4.484 4.350 -0.000 0.000 0.263 163 T C 1.426 176.161 174.700 0.058 0.000 1.039 163 T CA 1.353 63.498 62.100 0.074 0.000 1.142 163 T CB -1.063 67.864 68.868 0.098 0.000 0.868 163 T HN 0.221 nan 8.240 nan 0.000 0.435 164 G N 0.476 109.338 108.800 0.104 0.000 2.441 164 G HA2 0.127 4.087 3.960 -0.000 0.000 0.139 164 G HA3 0.127 4.087 3.960 -0.000 0.000 0.139 164 G C -0.531 174.412 174.900 0.073 0.000 1.067 164 G CA -0.267 44.880 45.100 0.078 0.000 0.766 164 G HN 0.723 nan 8.290 nan 0.000 0.484 165 E N -0.291 119.972 120.200 0.105 0.000 2.401 165 E HA 0.225 4.575 4.350 -0.000 0.000 0.283 165 E C -0.229 176.435 176.600 0.106 0.000 1.053 165 E CA -1.153 55.288 56.400 0.069 0.000 0.842 165 E CB 1.427 31.133 29.700 0.011 0.000 1.222 165 E HN 0.192 nan 8.360 nan 0.000 0.429 166 K N 1.095 121.552 120.400 0.095 0.000 2.600 166 K HA -0.059 4.261 4.320 -0.000 0.000 0.280 166 K C 0.337 177.052 176.600 0.191 0.000 0.971 166 K CA 0.616 56.973 56.287 0.118 0.000 1.053 166 K CB 0.630 33.181 32.500 0.085 0.000 0.856 166 K HN 0.359 nan 8.250 nan 0.000 0.495 167 S N 0.921 116.784 115.700 0.272 0.000 2.337 167 S HA 0.061 4.531 4.470 -0.000 0.000 0.258 167 S C 1.065 175.852 174.600 0.312 0.000 1.178 167 S CA 0.041 58.518 58.200 0.461 0.000 1.023 167 S CB 0.645 64.027 63.200 0.303 0.000 1.136 167 S HN 0.806 nan 8.310 nan 0.000 0.458 168 N N -0.507 118.351 118.700 0.263 0.000 2.684 168 N HA 0.111 4.851 4.740 -0.000 0.000 0.220 168 N C -0.317 175.260 175.510 0.111 0.000 1.037 168 N CA -0.100 53.125 53.050 0.292 0.000 0.975 168 N CB -0.153 38.466 38.487 0.220 0.000 1.426 168 N HN 0.417 nan 8.380 nan 0.000 0.450 169 N N 2.139 120.840 118.700 0.002 0.000 2.484 169 N HA 0.019 4.759 4.740 -0.000 0.000 0.295 169 N C -1.525 173.897 175.510 -0.146 0.000 1.240 169 N CA 0.345 53.351 53.050 -0.074 0.000 1.085 169 N CB -0.665 37.743 38.487 -0.131 0.000 1.465 169 N HN 0.409 nan 8.380 nan 0.000 0.496 170 N N -1.566 117.025 118.700 -0.181 0.000 4.016 170 N HA 0.021 4.761 4.740 -0.000 0.000 0.227 170 N C -1.251 174.007 175.510 -0.421 0.000 1.337 170 N CA -0.726 52.155 53.050 -0.282 0.000 0.817 170 N CB 0.285 38.581 38.487 -0.318 0.000 1.469 170 N HN -0.120 nan 8.380 nan 0.000 0.448 171 V N -2.094 117.616 119.914 -0.339 0.000 2.686 171 V HA 0.675 4.795 4.120 -0.000 0.000 0.295 171 V C -0.480 175.373 176.094 -0.400 0.000 1.057 171 V CA -0.431 61.725 62.300 -0.239 0.000 1.012 171 V CB -0.124 31.652 31.823 -0.078 0.000 1.006 171 V HN 0.512 nan 8.190 nan 0.000 0.477 172 F N 2.434 122.386 119.950 0.004 0.000 2.443 172 F HA 0.481 5.008 4.527 -0.000 0.000 0.369 172 F C 1.141 176.947 175.800 0.010 0.000 1.090 172 F CA -0.465 57.540 58.000 0.008 0.000 1.129 172 F CB 0.983 39.988 39.000 0.009 0.000 1.367 172 F HN 0.833 nan 8.300 nan 0.000 0.465 173 T N -0.299 114.336 114.554 0.134 0.000 3.092 173 T HA 0.803 5.153 4.350 -0.000 0.000 0.374 173 T C 0.438 175.188 174.700 0.085 0.000 1.190 173 T CA 0.202 62.354 62.100 0.087 0.000 1.021 173 T CB 0.979 69.875 68.868 0.046 0.000 1.556 173 T HN 0.647 nan 8.240 nan 0.000 0.540 174 A N -0.316 122.538 122.820 0.056 0.000 3.963 174 A HA 0.749 5.069 4.320 -0.000 0.000 0.283 174 A C -0.890 176.714 177.584 0.033 0.000 1.085 174 A CA -0.260 51.805 52.037 0.046 0.000 0.591 174 A CB 0.372 19.397 19.000 0.043 0.000 1.632 174 A HN 1.925 nan 8.150 nan 0.000 0.761 175 S N -1.388 114.328 115.700 0.027 0.000 2.382 175 S HA 0.719 5.189 4.470 -0.000 0.000 0.228 175 S C -0.788 173.823 174.600 0.017 0.000 0.996 175 S CA 0.367 58.580 58.200 0.021 0.000 1.094 175 S CB 0.380 63.592 63.200 0.020 0.000 1.209 175 S HN 2.478 nan 8.310 nan 0.000 0.420 176 A N 1.750 124.579 122.820 0.016 0.000 2.171 176 A HA 0.530 4.850 4.320 -0.000 0.000 0.303 176 A C -0.258 177.333 177.584 0.012 0.000 1.009 176 A CA -0.598 51.447 52.037 0.013 0.000 1.015 176 A CB 0.116 19.123 19.000 0.013 0.000 1.372 176 A HN 0.621 nan 8.150 nan 0.000 0.355 177 T N 2.041 116.601 114.554 0.010 0.000 3.185 177 T HA 0.538 4.888 4.350 -0.000 0.000 0.287 177 T C 0.496 175.201 174.700 0.008 0.000 1.051 177 T CA 1.053 63.158 62.100 0.009 0.000 1.051 177 T CB -0.135 68.738 68.868 0.008 0.000 1.034 177 T HN 1.863 nan 8.240 nan 0.000 0.685 178 G N 1.027 109.832 108.800 0.008 0.000 2.402 178 G HA2 0.324 4.284 3.960 -0.000 0.000 0.301 178 G HA3 0.324 4.284 3.960 -0.000 0.000 0.301 178 G C -0.508 174.396 174.900 0.007 0.000 1.615 178 G CA -0.933 44.171 45.100 0.007 0.000 0.889 178 G HN 0.274 nan 8.290 nan 0.000 0.647 179 T N 1.465 116.023 114.554 0.007 0.000 2.761 179 T HA 0.258 4.608 4.350 -0.000 0.000 0.287 179 T C 0.990 175.694 174.700 0.006 0.000 0.931 179 T CA -0.222 61.882 62.100 0.007 0.000 1.164 179 T CB -0.468 68.403 68.868 0.006 0.000 0.876 179 T HN 0.915 nan 8.240 nan 0.000 0.534 180 I N 5.751 126.326 120.570 0.008 0.000 2.671 180 I HA 0.037 4.207 4.170 -0.000 0.000 0.285 180 I C 1.115 177.236 176.117 0.005 0.000 1.148 180 I CA 0.154 61.458 61.300 0.007 0.000 1.386 180 I CB 0.454 38.460 38.000 0.010 0.000 1.406 180 I HN 0.694 nan 8.210 nan 0.000 0.540 181 T N 6.787 121.343 114.554 0.003 0.000 3.035 181 T HA -0.038 4.312 4.350 -0.000 0.000 0.268 181 T C 0.626 175.326 174.700 -0.000 0.000 1.109 181 T CA 0.922 63.023 62.100 0.001 0.000 1.119 181 T CB -0.221 68.647 68.868 -0.000 0.000 0.900 181 T HN 0.725 nan 8.240 nan 0.000 0.503 182 K N 0.702 121.102 120.400 -0.001 0.000 2.128 182 K HA 0.524 4.844 4.320 -0.000 0.000 0.254 182 K C -0.557 176.042 176.600 -0.003 0.000 0.872 182 K CA -0.824 55.461 56.287 -0.003 0.000 0.733 182 K CB 0.707 33.203 32.500 -0.008 0.000 1.521 182 K HN 0.246 nan 8.250 nan 0.000 0.406 183 I N -5.312 115.253 120.570 -0.009 0.000 3.850 183 I HA 0.819 4.989 4.170 -0.000 0.000 0.272 183 I C -0.211 175.892 176.117 -0.023 0.000 1.109 183 I CA -0.701 60.593 61.300 -0.011 0.000 1.282 183 I CB 1.685 39.679 38.000 -0.010 0.000 1.337 183 I HN 0.688 nan 8.210 nan 0.000 0.438 184 A N -0.068 122.730 122.820 -0.037 0.000 2.367 184 A HA 0.221 4.541 4.320 -0.000 0.000 0.205 184 A C -0.213 177.310 177.584 -0.103 0.000 2.285 184 A CA -0.450 51.552 52.037 -0.058 0.000 1.302 184 A CB -0.267 18.708 19.000 -0.041 0.000 0.846 184 A HN 0.455 nan 8.150 nan 0.000 0.470 185 K N 1.966 122.292 120.400 -0.124 0.000 2.527 185 K HA 0.241 4.561 4.320 -0.000 0.000 0.278 185 K C 0.628 176.982 176.600 -0.409 0.000 0.981 185 K CA 0.985 57.102 56.287 -0.283 0.000 1.009 185 K CB 0.728 33.101 32.500 -0.212 0.000 0.895 185 K HN 0.790 nan 8.250 nan 0.000 0.493 186 E N 1.280 121.092 120.200 -0.647 0.000 3.934 186 E HA 0.252 4.602 4.350 -0.000 0.000 0.107 186 E C -0.434 175.867 176.600 -0.498 0.000 1.257 186 E CA -0.429 55.697 56.400 -0.457 0.000 0.763 186 E CB 1.111 30.668 29.700 -0.239 0.000 1.941 186 E HN 0.577 nan 8.360 nan 0.000 0.517 187 E N 0.351 120.414 120.200 -0.229 0.000 2.388 187 E HA 0.487 4.837 4.350 -0.000 0.000 0.269 187 E C -1.932 174.638 176.600 -0.050 0.000 1.172 187 E CA -0.643 55.708 56.400 -0.081 0.000 0.887 187 E CB 1.366 31.040 29.700 -0.043 0.000 1.544 187 E HN 0.298 nan 8.360 nan 0.000 0.451 188 D N -0.548 119.840 120.400 -0.020 0.000 2.661 188 D HA 0.289 4.929 4.640 -0.000 0.000 0.228 188 D C -1.678 174.579 176.300 -0.073 0.000 1.183 188 D CA -0.492 53.483 54.000 -0.042 0.000 0.844 188 D CB 2.120 42.914 40.800 -0.009 0.000 1.555 188 D HN 0.388 nan 8.370 nan 0.000 0.453 189 E N 2.684 122.786 120.200 -0.164 0.000 2.223 189 E HA 0.377 4.727 4.350 -0.000 0.000 0.282 189 E C -0.744 175.675 176.600 -0.301 0.000 1.046 189 E CA 0.492 56.672 56.400 -0.366 0.000 0.857 189 E CB -0.040 29.297 29.700 -0.605 0.000 1.055 189 E HN 0.546 nan 8.360 nan 0.000 0.409 190 Y N 0.575 120.883 120.300 0.013 0.000 2.928 190 Y HA -0.299 4.251 4.550 -0.000 0.000 0.464 190 Y C 1.057 176.969 175.900 0.020 0.000 1.218 190 Y CA -0.275 57.834 58.100 0.015 0.000 2.423 190 Y CB -1.133 37.334 38.460 0.013 0.000 1.255 190 Y HN 0.654 nan 8.280 nan 0.000 0.636 191 G N 2.556 111.495 108.800 0.233 0.000 2.924 191 G HA2 0.361 4.321 3.960 -0.000 0.000 0.273 191 G HA3 0.361 4.321 3.960 -0.000 0.000 0.273 191 G C -0.465 174.495 174.900 0.099 0.000 0.734 191 G CA 0.914 46.090 45.100 0.127 0.000 2.065 191 G HN 0.568 nan 8.290 nan 0.000 0.580 192 N N -0.609 118.142 118.700 0.085 0.000 4.713 192 N HA 0.088 4.828 4.740 -0.000 0.000 0.202 192 N C -1.893 173.651 175.510 0.057 0.000 1.194 192 N CA -0.429 52.657 53.050 0.061 0.000 0.865 192 N CB 1.442 39.958 38.487 0.049 0.000 1.525 192 N HN 0.126 nan 8.380 nan 0.000 0.518 193 V N 2.237 122.192 119.914 0.068 0.000 4.455 193 V HA 0.121 4.241 4.120 -0.000 0.000 0.244 193 V C -0.511 175.693 176.094 0.184 0.000 0.982 193 V CA -0.759 61.604 62.300 0.105 0.000 1.275 193 V CB 1.250 33.158 31.823 0.142 0.000 0.704 193 V HN 0.519 nan 8.190 nan 0.000 0.476 194 K N 1.969 122.440 120.400 0.118 0.000 2.107 194 K HA 0.568 4.888 4.320 -0.000 0.000 0.251 194 K C -1.034 175.696 176.600 0.217 0.000 1.012 194 K CA -0.339 56.033 56.287 0.143 0.000 0.920 194 K CB 1.105 33.623 32.500 0.029 0.000 1.033 194 K HN 0.499 nan 8.250 nan 0.000 0.478 195 Y N 1.844 122.092 120.300 -0.087 0.000 2.490 195 Y HA 0.126 4.676 4.550 -0.000 0.000 0.346 195 Y C 0.413 176.262 175.900 -0.085 0.000 1.023 195 Y CA -0.709 57.342 58.100 -0.080 0.000 1.142 195 Y CB 0.609 39.016 38.460 -0.087 0.000 1.126 195 Y HN 0.371 nan 8.280 nan 0.000 0.647 196 Q N 0.942 120.741 119.800 -0.002 0.000 3.026 196 Q HA 0.428 4.768 4.340 -0.000 0.000 0.195 196 Q C 0.261 176.256 176.000 -0.008 0.000 1.160 196 Q CA 0.192 55.985 55.803 -0.016 0.000 1.225 196 Q CB 0.758 29.477 28.738 -0.032 0.000 1.328 196 Q HN 0.375 nan 8.270 nan 0.000 0.696 197 V N -4.584 115.325 119.914 -0.009 0.000 3.242 197 V HA 0.675 4.795 4.120 -0.000 0.000 0.298 197 V C -0.999 175.093 176.094 -0.004 0.000 1.352 197 V CA -0.854 61.444 62.300 -0.002 0.000 1.052 197 V CB 2.087 33.916 31.823 0.010 0.000 1.101 197 V HN 0.643 nan 8.190 nan 0.000 0.446 198 S N 1.566 117.265 115.700 -0.002 0.000 2.383 198 S HA 0.628 5.098 4.470 -0.000 0.000 0.196 198 S C -0.195 174.407 174.600 0.002 0.000 1.364 198 S CA -0.632 57.567 58.200 -0.002 0.000 1.212 198 S CB -0.329 62.866 63.200 -0.007 0.000 1.171 198 S HN 0.727 nan 8.310 nan 0.000 0.456 199 I N 2.349 122.922 120.570 0.006 0.000 3.184 199 I HA 0.194 4.364 4.170 -0.000 0.000 0.216 199 I C 1.530 177.650 176.117 0.005 0.000 1.293 199 I CA -0.094 61.211 61.300 0.008 0.000 0.817 199 I CB 0.240 38.247 38.000 0.011 0.000 1.690 199 I HN 0.513 nan 8.210 nan 0.000 0.944 200 Q N -0.430 119.374 119.800 0.006 0.000 2.258 200 Q HA 0.131 4.471 4.340 -0.000 0.000 0.173 200 Q C -0.179 175.824 176.000 0.005 0.000 0.618 200 Q CA 0.768 56.574 55.803 0.004 0.000 0.841 200 Q CB 0.381 29.121 28.738 0.004 0.000 1.177 200 Q HN 0.684 nan 8.270 nan 0.000 0.441 201 T N 2.325 116.882 114.554 0.006 0.000 3.506 201 T HA -0.165 4.185 4.350 -0.000 0.000 0.407 201 T C -0.187 174.515 174.700 0.004 0.000 0.766 201 T CA 0.800 62.904 62.100 0.006 0.000 2.070 201 T CB -1.050 67.822 68.868 0.007 0.000 1.712 201 T HN 0.333 nan 8.240 nan 0.000 0.692 202 D N 0.916 121.318 120.400 0.004 0.000 2.309 202 D HA -0.016 4.624 4.640 -0.000 0.000 0.212 202 D C 1.000 177.302 176.300 0.003 0.000 0.968 202 D CA 0.607 54.609 54.000 0.003 0.000 0.882 202 D CB -0.000 40.801 40.800 0.002 0.000 0.918 202 D HN 0.587 nan 8.370 nan 0.000 0.503 203 S N 0.496 116.198 115.700 0.003 0.000 3.944 203 S HA 0.400 4.870 4.470 -0.000 0.000 0.215 203 S C 1.079 175.682 174.600 0.003 0.000 1.220 203 S CA 0.201 58.403 58.200 0.003 0.000 0.950 203 S CB -0.400 62.802 63.200 0.004 0.000 1.615 203 S HN 0.479 nan 8.310 nan 0.000 0.466 204 G N 2.370 111.172 108.800 0.003 0.000 2.754 204 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.241 204 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.241 204 G C -0.391 174.511 174.900 0.003 0.000 1.281 204 G CA -0.638 44.463 45.100 0.003 0.000 0.971 204 G HN 0.480 nan 8.290 nan 0.000 0.569 205 K N 2.388 122.790 120.400 0.003 0.000 2.338 205 K HA 0.397 4.717 4.320 -0.000 0.000 0.290 205 K C 0.419 177.021 176.600 0.004 0.000 1.069 205 K CA 0.684 56.973 56.287 0.003 0.000 0.941 205 K CB 0.392 32.894 32.500 0.004 0.000 1.023 205 K HN 0.682 nan 8.250 nan 0.000 0.477 206 T N 4.084 118.640 114.554 0.003 0.000 2.961 206 T HA 0.163 4.513 4.350 -0.000 0.000 0.270 206 T C 0.281 174.983 174.700 0.004 0.000 0.926 206 T CA -0.745 61.357 62.100 0.003 0.000 1.112 206 T CB -0.879 67.990 68.868 0.002 0.000 0.926 206 T HN 0.290 nan 8.240 nan 0.000 0.612 207 V N 3.935 123.852 119.914 0.005 0.000 2.863 207 V HA 0.928 5.048 4.120 -0.000 0.000 0.307 207 V C 0.409 176.508 176.094 0.007 0.000 1.061 207 V CA -0.342 61.962 62.300 0.007 0.000 1.024 207 V CB 0.998 32.826 31.823 0.008 0.000 1.049 207 V HN 0.818 nan 8.190 nan 0.000 0.471 208 V N -1.062 118.856 119.914 0.008 0.000 3.096 208 V HA 0.813 4.933 4.120 -0.000 0.000 0.310 208 V C -1.308 174.794 176.094 0.012 0.000 1.438 208 V CA -0.536 61.770 62.300 0.009 0.000 1.042 208 V CB 2.008 33.834 31.823 0.005 0.000 1.069 208 V HN 0.994 nan 8.190 nan 0.000 0.470 209 D N -0.732 119.676 120.400 0.013 0.000 2.812 209 D HA 0.526 5.166 4.640 -0.000 0.000 0.318 209 D C -1.312 174.994 176.300 0.010 0.000 1.234 209 D CA -0.037 53.973 54.000 0.017 0.000 0.989 209 D CB 2.045 42.862 40.800 0.029 0.000 1.442 209 D HN 0.916 nan 8.370 nan 0.000 0.537 210 T N 0.685 115.246 114.554 0.011 0.000 2.963 210 T HA 0.502 4.852 4.350 -0.000 0.000 0.328 210 T C -0.688 173.996 174.700 -0.027 0.000 1.048 210 T CA -0.566 61.530 62.100 -0.007 0.000 1.033 210 T CB -0.191 68.671 68.868 -0.010 0.000 1.010 210 T HN 0.322 nan 8.240 nan 0.000 0.469 211 I N 7.701 128.239 120.570 -0.054 0.000 2.428 211 I HA 0.629 4.799 4.170 -0.000 0.000 0.296 211 I C -2.271 173.692 176.117 -0.257 0.000 0.985 211 I CA -2.612 58.591 61.300 -0.162 0.000 1.260 211 I CB 2.201 40.148 38.000 -0.088 0.000 1.389 211 I HN 0.449 nan 8.210 nan 0.000 0.484 212 P HA 0.323 nan 4.420 nan 0.000 0.304 212 P C -0.998 176.086 177.300 -0.360 0.000 1.310 212 P CA -0.448 62.415 63.100 -0.394 0.000 0.796 212 P CB 1.023 32.450 31.700 -0.455 0.000 1.297 213 A N -1.240 121.446 122.820 -0.224 0.000 2.346 213 A HA 0.515 4.835 4.320 -0.000 0.000 0.255 213 A C 1.171 178.572 177.584 -0.304 0.000 1.113 213 A CA 1.000 52.842 52.037 -0.325 0.000 0.798 213 A CB -1.406 17.487 19.000 -0.179 0.000 1.073 213 A HN 0.885 nan 8.150 nan 0.000 0.502 214 G N -1.117 107.509 108.800 -0.290 0.000 3.405 214 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.246 214 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.246 214 G C -2.150 172.696 174.900 -0.090 0.000 1.852 214 G CA -0.080 44.947 45.100 -0.122 0.000 1.510 214 G HN 1.103 nan 8.290 nan 0.000 0.570 215 P HA 0.306 nan 4.420 nan 0.000 0.265 215 P C 0.274 177.552 177.300 -0.036 0.000 1.193 215 P CA 0.291 63.414 63.100 0.039 0.000 0.765 215 P CB 1.220 33.029 31.700 0.183 0.000 0.823 216 E N 1.863 122.052 120.200 -0.017 0.000 4.521 216 E HA 0.247 4.597 4.350 -0.000 0.000 0.562 216 E C 0.685 177.289 176.600 0.006 0.000 1.127 216 E CA 0.155 56.543 56.400 -0.020 0.000 3.733 216 E CB -0.052 29.645 29.700 -0.005 0.000 1.950 216 E HN 0.436 nan 8.360 nan 0.000 0.434 217 L N -1.932 119.302 121.223 0.018 0.000 2.579 217 L HA 0.469 4.809 4.340 -0.000 0.000 0.242 217 L C 0.502 177.388 176.870 0.027 0.000 1.115 217 L CA -0.620 54.238 54.840 0.030 0.000 1.066 217 L CB 0.767 42.851 42.059 0.041 0.000 1.588 217 L HN 0.542 nan 8.230 nan 0.000 0.391 218 I N -3.252 117.335 120.570 0.028 0.000 1.443 218 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 218 I C -0.451 175.679 176.117 0.021 0.000 0.345 218 I CA -0.655 60.659 61.300 0.023 0.000 3.342 218 I CB 0.521 38.534 38.000 0.022 0.000 1.551 218 I HN 0.150 nan 8.210 nan 0.000 0.548 219 V N 0.798 120.724 119.914 0.020 0.000 3.596 219 V HA 0.429 4.549 4.120 -0.000 0.000 0.288 219 V C 0.875 176.980 176.094 0.018 0.000 1.021 219 V CA 0.701 63.011 62.300 0.017 0.000 1.020 219 V CB 1.231 33.063 31.823 0.015 0.000 1.243 219 V HN 0.761 nan 8.190 nan 0.000 0.433 220 S N -1.143 114.566 115.700 0.015 0.000 3.465 220 S HA 0.271 4.741 4.470 -0.000 0.000 0.179 220 S C 0.227 174.834 174.600 0.011 0.000 0.922 220 S CA 0.106 58.314 58.200 0.014 0.000 1.168 220 S CB 0.226 63.432 63.200 0.011 0.000 1.229 220 S HN 0.930 nan 8.310 nan 0.000 0.867 221 E N -0.137 120.068 120.200 0.008 0.000 2.672 221 E HA 0.521 4.871 4.350 -0.000 0.000 0.235 221 E C 0.957 177.561 176.600 0.006 0.000 0.906 221 E CA 0.089 56.494 56.400 0.007 0.000 0.973 221 E CB 0.198 29.901 29.700 0.005 0.000 1.478 221 E HN 1.133 nan 8.360 nan 0.000 0.430 222 G N 0.088 108.891 108.800 0.005 0.000 2.234 222 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 222 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 222 G C 0.465 175.368 174.900 0.005 0.000 0.987 222 G CA 1.434 46.537 45.100 0.005 0.000 0.625 222 G HN 0.853 nan 8.290 nan 0.000 0.532 223 Q N -3.956 115.848 119.800 0.006 0.000 2.269 223 Q HA 0.618 4.958 4.340 -0.000 0.000 0.437 223 Q C 1.144 177.149 176.000 0.009 0.000 0.480 223 Q CA 0.288 56.095 55.803 0.007 0.000 1.012 223 Q CB -0.059 28.683 28.738 0.007 0.000 0.925 223 Q HN 1.895 nan 8.270 nan 0.000 0.325 224 A N -0.296 122.530 122.820 0.010 0.000 2.905 224 A HA -0.149 4.171 4.320 -0.000 0.000 0.260 224 A C 0.704 178.295 177.584 0.012 0.000 1.398 224 A CA 0.961 53.005 52.037 0.012 0.000 0.840 224 A CB -2.436 16.572 19.000 0.013 0.000 1.059 224 A HN 0.482 nan 8.150 nan 0.000 0.647 225 V N -0.824 119.096 119.914 0.010 0.000 2.296 225 V HA 0.117 4.237 4.120 -0.000 0.000 0.200 225 V C 1.901 178.001 176.094 0.010 0.000 1.006 225 V CA 1.898 64.204 62.300 0.009 0.000 1.108 225 V CB -0.655 31.173 31.823 0.008 0.000 0.695 225 V HN 1.252 nan 8.190 nan 0.000 0.468 226 K N -0.323 120.083 120.400 0.009 0.000 11.019 226 K HA -0.315 4.005 4.320 -0.000 0.000 0.526 226 K C 0.602 177.207 176.600 0.009 0.000 0.390 226 K CA 1.994 58.286 56.287 0.009 0.000 1.933 226 K CB -1.785 30.721 32.500 0.011 0.000 0.774 226 K HN 1.332 nan 8.250 nan 0.000 1.230 227 A N -0.043 122.783 122.820 0.010 0.000 2.377 227 A HA 0.452 4.772 4.320 -0.000 0.000 0.219 227 A C 0.668 178.259 177.584 0.012 0.000 2.798 227 A CA 0.800 52.843 52.037 0.010 0.000 1.596 227 A CB -0.028 18.977 19.000 0.009 0.000 0.371 227 A HN 1.829 nan 8.150 nan 0.000 0.580 228 G N 0.216 109.025 108.800 0.014 0.000 2.438 228 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.272 228 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.272 228 G C 0.079 174.990 174.900 0.020 0.000 0.991 228 G CA 1.043 46.153 45.100 0.017 0.000 1.348 228 G HN 0.877 nan 8.290 nan 0.000 0.483 229 E N 0.635 120.847 120.200 0.021 0.000 3.592 229 E HA 0.789 5.139 4.350 -0.000 0.000 0.326 229 E C 1.915 178.532 176.600 0.028 0.000 0.745 229 E CA 0.807 57.219 56.400 0.022 0.000 1.407 229 E CB -0.352 29.358 29.700 0.017 0.000 2.564 229 E HN 1.235 nan 8.360 nan 0.000 0.527 230 A N 0.423 123.259 122.820 0.026 0.000 2.346 230 A HA 0.425 4.745 4.320 -0.000 0.000 0.255 230 A C 0.278 177.890 177.584 0.047 0.000 1.113 230 A CA 0.098 52.154 52.037 0.032 0.000 0.798 230 A CB -0.448 18.566 19.000 0.023 0.000 1.073 230 A HN 0.407 nan 8.150 nan 0.000 0.502 231 L N -1.929 119.331 121.223 0.063 0.000 3.011 231 L HA 0.590 4.930 4.340 -0.000 0.000 0.185 231 L C 1.444 178.352 176.870 0.064 0.000 1.457 231 L CA 0.887 55.776 54.840 0.082 0.000 1.482 231 L CB -1.623 40.522 42.059 0.144 0.000 2.432 231 L HN 0.781 nan 8.230 nan 0.000 0.546 232 T N -3.426 111.170 114.554 0.071 0.000 2.953 232 T HA 0.215 4.565 4.350 -0.000 0.000 0.247 232 T C 0.723 175.453 174.700 0.050 0.000 1.029 232 T CA 0.710 62.842 62.100 0.053 0.000 1.144 232 T CB -0.497 68.401 68.868 0.050 0.000 0.870 232 T HN 0.679 nan 8.240 nan 0.000 0.446 233 N N 0.339 119.079 118.700 0.067 0.000 2.494 233 N HA 0.243 4.983 4.740 -0.000 0.000 0.270 233 N C -2.078 173.474 175.510 0.070 0.000 1.285 233 N CA -0.715 52.368 53.050 0.054 0.000 0.812 233 N CB 1.663 40.175 38.487 0.040 0.000 1.557 233 N HN 0.169 nan 8.380 nan 0.000 0.487 234 N N 2.447 121.169 118.700 0.036 0.000 2.479 234 N HA 0.282 5.022 4.740 -0.000 0.000 0.261 234 N C -2.066 173.449 175.510 0.008 0.000 0.979 234 N CA -1.732 51.328 53.050 0.016 0.000 0.930 234 N CB 1.889 40.368 38.487 -0.012 0.000 1.172 234 N HN 0.497 nan 8.380 nan 0.000 0.499 235 P HA -0.022 nan 4.420 nan 0.000 0.220 235 P C 0.238 177.523 177.300 -0.024 0.000 1.154 235 P CA 0.159 63.263 63.100 0.005 0.000 0.830 235 P CB 0.208 31.928 31.700 0.034 0.000 0.803 236 N N 1.090 119.762 118.700 -0.047 0.000 2.073 236 N HA -0.072 4.668 4.740 -0.000 0.000 0.276 236 N C 0.815 176.291 175.510 -0.056 0.000 1.253 236 N CA 0.947 53.953 53.050 -0.073 0.000 0.815 236 N CB 0.421 38.850 38.487 -0.097 0.000 1.051 236 N HN -0.022 nan 8.380 nan 0.000 0.477 237 V N -0.194 119.682 119.914 -0.064 0.000 3.432 237 V HA 0.461 4.581 4.120 -0.000 0.000 0.290 237 V C 0.968 177.036 176.094 -0.043 0.000 1.591 237 V CA 0.074 62.341 62.300 -0.055 0.000 1.069 237 V CB -0.449 31.329 31.823 -0.075 0.000 0.892 237 V HN 0.664 nan 8.190 nan 0.000 0.436 238 G N 1.026 109.805 108.800 -0.035 0.000 2.228 238 G HA2 0.341 4.301 3.960 -0.000 0.000 0.242 238 G HA3 0.341 4.301 3.960 -0.000 0.000 0.242 238 G C 0.404 175.370 174.900 0.109 0.000 0.987 238 G CA 0.668 45.810 45.100 0.070 0.000 0.893 238 G HN 1.299 nan 8.290 nan 0.000 0.418 239 G N 0.737 109.609 108.800 0.120 0.000 2.660 239 G HA2 0.520 4.480 3.960 -0.000 0.000 0.305 239 G HA3 0.520 4.480 3.960 -0.000 0.000 0.305 239 G C -1.325 173.678 174.900 0.171 0.000 1.329 239 G CA -0.552 44.612 45.100 0.107 0.000 1.000 239 G HN 0.604 nan 8.290 nan 0.000 0.514 240 F N 3.590 123.532 119.950 -0.014 0.000 2.553 240 F HA 0.725 5.252 4.527 -0.000 0.000 0.335 240 F C 0.320 176.103 175.800 -0.029 0.000 1.148 240 F CA -1.294 56.677 58.000 -0.048 0.000 0.963 240 F CB 1.571 40.534 39.000 -0.062 0.000 1.217 240 F HN 0.577 nan 8.300 nan 0.000 0.441 241 G N 3.290 112.035 108.800 -0.092 0.000 3.271 241 G HA2 0.536 4.496 3.960 -0.000 0.000 0.174 241 G HA3 0.536 4.496 3.960 -0.000 0.000 0.174 241 G C -1.248 173.411 174.900 -0.401 0.000 1.385 241 G CA -0.483 44.467 45.100 -0.250 0.000 0.979 241 G HN 0.710 nan 8.290 nan 0.000 0.610 242 Q N -0.784 118.896 119.800 -0.201 0.000 3.349 242 Q HA 0.199 4.539 4.340 -0.000 0.000 0.159 242 Q C -2.748 173.187 176.000 -0.108 0.000 0.979 242 Q CA -0.412 55.294 55.803 -0.163 0.000 1.248 242 Q CB 0.778 29.352 28.738 -0.273 0.000 1.740 242 Q HN 0.549 nan 8.270 nan 0.000 0.602 243 D N 2.176 122.539 120.400 -0.063 0.000 2.780 243 D HA 0.453 5.093 4.640 -0.000 0.000 0.242 243 D C -1.303 174.984 176.300 -0.022 0.000 1.135 243 D CA -0.108 53.862 54.000 -0.049 0.000 0.859 243 D CB 1.428 42.205 40.800 -0.039 0.000 1.530 243 D HN 0.390 nan 8.370 nan 0.000 0.493 244 D N 1.276 121.666 120.400 -0.017 0.000 2.326 244 D HA 0.574 5.214 4.640 -0.000 0.000 0.248 244 D C -0.002 176.328 176.300 0.049 0.000 1.001 244 D CA -0.422 53.615 54.000 0.061 0.000 0.961 244 D CB 2.097 42.889 40.800 -0.012 0.000 1.183 244 D HN 0.329 nan 8.370 nan 0.000 0.502 245 T N -1.303 113.302 114.554 0.086 0.000 2.646 245 T HA 0.440 4.790 4.350 -0.000 0.000 0.297 245 T C -2.150 172.552 174.700 0.003 0.000 1.363 245 T CA -0.483 61.627 62.100 0.017 0.000 1.056 245 T CB 1.194 70.049 68.868 -0.021 0.000 1.779 245 T HN 0.594 nan 8.240 nan 0.000 0.459 246 E N 1.105 121.284 120.200 -0.035 0.000 2.472 246 E HA 0.438 4.788 4.350 -0.000 0.000 0.290 246 E C -1.948 174.611 176.600 -0.069 0.000 1.059 246 E CA -0.666 55.705 56.400 -0.048 0.000 0.861 246 E CB 0.589 30.279 29.700 -0.016 0.000 1.213 246 E HN 0.798 nan 8.360 nan 0.000 0.425 247 I N 1.519 122.029 120.570 -0.100 0.000 2.785 247 I HA 0.590 4.760 4.170 -0.000 0.000 0.302 247 I C -1.204 174.872 176.117 -0.068 0.000 1.069 247 I CA -1.083 60.142 61.300 -0.124 0.000 1.045 247 I CB 2.007 39.871 38.000 -0.227 0.000 1.236 247 I HN 0.463 nan 8.210 nan 0.000 0.429 248 V N 6.421 126.313 119.914 -0.038 0.000 2.581 248 V HA 0.449 4.569 4.120 -0.000 0.000 0.303 248 V C -0.601 175.537 176.094 0.073 0.000 1.041 248 V CA -0.660 61.669 62.300 0.049 0.000 0.907 248 V CB 1.519 33.377 31.823 0.058 0.000 0.994 248 V HN 0.420 nan 8.190 nan 0.000 0.442 249 L N 3.898 125.220 121.223 0.165 0.000 2.325 249 L HA 0.673 5.013 4.340 -0.000 0.000 0.278 249 L C -0.079 176.991 176.870 0.334 0.000 1.023 249 L CA -0.293 54.652 54.840 0.175 0.000 0.811 249 L CB 0.970 43.065 42.059 0.060 0.000 1.249 249 L HN 0.453 nan 8.230 nan 0.000 0.431 250 Q N 1.463 121.450 119.800 0.311 0.000 2.310 250 Q HA 0.219 4.559 4.340 -0.000 0.000 0.270 250 Q C -1.341 174.897 176.000 0.396 0.000 1.025 250 Q CA -0.666 55.341 55.803 0.340 0.000 0.772 250 Q CB 2.465 31.295 28.738 0.152 0.000 1.253 250 Q HN 0.612 nan 8.270 nan 0.000 0.450 251 D N 5.094 125.665 120.400 0.285 0.000 2.349 251 D HA 0.038 4.678 4.640 -0.000 0.000 0.266 251 D C -1.374 174.945 176.300 0.032 0.000 1.293 251 D CA -1.526 52.539 54.000 0.108 0.000 0.926 251 D CB 1.071 41.628 40.800 -0.405 0.000 1.090 251 D HN 0.180 nan 8.370 nan 0.000 0.502 252 P HA -0.206 nan 4.420 nan 0.000 0.215 252 P C 0.866 178.112 177.300 -0.090 0.000 1.157 252 P CA 1.069 64.163 63.100 -0.010 0.000 0.874 252 P CB 0.196 31.891 31.700 -0.008 0.000 0.790 253 N N -1.023 117.597 118.700 -0.133 0.000 2.651 253 N HA -0.119 4.621 4.740 -0.000 0.000 0.193 253 N C 1.802 177.164 175.510 -0.247 0.000 1.149 253 N CA 0.399 53.275 53.050 -0.290 0.000 0.933 253 N CB -0.392 37.947 38.487 -0.247 0.000 0.974 253 N HN 0.084 nan 8.380 nan 0.000 0.448 254 R N -0.749 119.692 120.500 -0.099 0.000 2.279 254 R HA 0.159 4.499 4.340 -0.000 0.000 0.195 254 R C 0.890 177.205 176.300 0.025 0.000 0.905 254 R CA 0.367 56.460 56.100 -0.012 0.000 1.044 254 R CB 0.437 30.680 30.300 -0.095 0.000 1.056 254 R HN 0.095 nan 8.270 nan 0.000 0.535 255 V N 1.288 121.200 119.914 -0.004 0.000 2.685 255 V HA -0.083 4.037 4.120 -0.000 0.000 0.244 255 V C 2.324 178.440 176.094 0.036 0.000 1.054 255 V CA 1.230 63.544 62.300 0.023 0.000 1.076 255 V CB -0.185 31.646 31.823 0.013 0.000 0.725 255 V HN 0.274 nan 8.190 nan 0.000 0.467 256 K N -0.055 120.324 120.400 -0.035 0.000 1.971 256 K HA -0.270 4.050 4.320 -0.000 0.000 0.221 256 K C 2.087 178.764 176.600 0.129 0.000 1.050 256 K CA 2.507 58.758 56.287 -0.060 0.000 0.967 256 K CB -0.548 31.774 32.500 -0.298 0.000 0.733 256 K HN 0.487 nan 8.250 nan 0.000 0.445 257 W N 1.160 122.481 121.300 0.035 0.000 2.290 257 W HA -0.343 4.317 4.660 0.000 0.000 0.318 257 W C 2.562 179.138 176.519 0.094 0.000 1.248 257 W CA 0.983 58.362 57.345 0.057 0.000 1.263 257 W CB -0.390 29.089 29.460 0.032 0.000 1.147 257 W HN 0.447 nan 8.180 nan 0.000 0.494 258 M N -0.466 119.320 119.600 0.310 0.000 2.213 258 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 258 M C 1.488 177.928 176.300 0.232 0.000 1.062 258 M CA 1.852 57.268 55.300 0.193 0.000 1.105 258 M CB -1.159 31.496 32.600 0.091 0.000 1.385 258 M HN 0.050 nan 8.290 nan 0.000 0.417 259 I N 0.638 121.327 120.570 0.199 0.000 2.277 259 I HA -0.096 4.074 4.170 -0.000 0.000 0.243 259 I C 2.635 178.865 176.117 0.189 0.000 1.094 259 I CA 0.981 62.376 61.300 0.159 0.000 1.393 259 I CB -0.712 37.348 38.000 0.101 0.000 1.078 259 I HN 0.499 nan 8.210 nan 0.000 0.417 260 A N 0.347 123.315 122.820 0.247 0.000 2.076 260 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 260 A C 2.144 179.844 177.584 0.193 0.000 1.160 260 A CA 1.521 53.708 52.037 0.251 0.000 0.653 260 A CB -0.867 18.407 19.000 0.456 0.000 0.801 260 A HN 0.482 nan 8.150 nan 0.000 0.455 261 F N 0.084 120.098 119.950 0.106 0.000 2.335 261 F HA 0.041 4.568 4.527 -0.000 0.000 0.296 261 F C 1.857 177.677 175.800 0.034 0.000 1.091 261 F CA 0.808 58.836 58.000 0.047 0.000 1.399 261 F CB -0.104 38.916 39.000 0.033 0.000 1.067 261 F HN 0.163 nan 8.300 nan 0.000 0.520 262 I N -0.486 120.228 120.570 0.240 0.000 2.058 262 I HA -0.423 3.747 4.170 -0.000 0.000 0.235 262 I C 2.436 178.564 176.117 0.017 0.000 1.053 262 I CA 1.615 63.001 61.300 0.144 0.000 1.313 262 I CB -1.050 37.020 38.000 0.118 0.000 1.039 262 I HN 0.132 nan 8.210 nan 0.000 0.396 263 C N 0.925 120.234 119.300 0.016 0.000 2.396 263 C HA -0.193 4.267 4.460 -0.000 0.000 0.288 263 C C 2.683 177.631 174.990 -0.070 0.000 1.253 263 C CA 0.701 59.711 59.018 -0.014 0.000 1.834 263 C CB -1.483 26.260 27.740 0.006 0.000 2.035 263 C HN 0.462 nan 8.230 nan 0.000 0.514 264 L N -0.362 120.767 121.223 -0.157 0.000 2.068 264 L HA -0.062 4.278 4.340 -0.000 0.000 0.204 264 L C 2.653 179.407 176.870 -0.193 0.000 1.076 264 L CA 1.129 55.832 54.840 -0.230 0.000 0.753 264 L CB -1.044 40.749 42.059 -0.444 0.000 0.910 264 L HN 0.198 nan 8.230 nan 0.000 0.439 265 V N -0.105 119.691 119.914 -0.196 0.000 2.220 265 V HA -0.355 3.765 4.120 -0.000 0.000 0.246 265 V C 2.549 178.616 176.094 -0.045 0.000 1.049 265 V CA 1.986 64.236 62.300 -0.085 0.000 1.003 265 V CB -0.478 31.353 31.823 0.012 0.000 0.634 265 V HN 0.332 nan 8.190 nan 0.000 0.444 266 M N -0.862 118.723 119.600 -0.026 0.000 2.146 266 M HA -0.276 4.204 4.480 -0.000 0.000 0.251 266 M C 1.708 177.995 176.300 -0.021 0.000 1.083 266 M CA 2.232 57.525 55.300 -0.012 0.000 1.076 266 M CB -0.587 32.011 32.600 -0.004 0.000 1.332 266 M HN 0.235 nan 8.290 nan 0.000 0.400 267 L N -1.705 119.495 121.223 -0.038 0.000 2.145 267 L HA 0.146 4.486 4.340 -0.000 0.000 0.201 267 L C 2.405 179.252 176.870 -0.038 0.000 1.075 267 L CA 1.682 56.500 54.840 -0.036 0.000 0.773 267 L CB -1.648 40.384 42.059 -0.044 0.000 0.936 267 L HN 0.293 nan 8.230 nan 0.000 0.451 268 A N 0.437 123.225 122.820 -0.054 0.000 1.842 268 A HA -0.304 4.016 4.320 -0.000 0.000 0.217 268 A C 1.989 179.557 177.584 -0.027 0.000 1.206 268 A CA 2.103 54.112 52.037 -0.047 0.000 0.630 268 A CB -1.044 17.918 19.000 -0.064 0.000 0.839 268 A HN 0.562 nan 8.150 nan 0.000 0.447 269 Q N -0.177 119.612 119.800 -0.019 0.000 2.585 269 Q HA -0.030 4.310 4.340 -0.000 0.000 0.219 269 Q C 1.316 177.311 176.000 -0.007 0.000 0.984 269 Q CA 1.482 57.280 55.803 -0.008 0.000 0.915 269 Q CB -0.739 28.000 28.738 0.001 0.000 0.967 269 Q HN 0.626 nan 8.270 nan 0.000 0.530 270 L N -0.997 120.218 121.223 -0.012 0.000 2.276 270 L HA 0.243 4.583 4.340 -0.000 0.000 0.194 270 L C 1.815 178.679 176.870 -0.010 0.000 1.099 270 L CA 1.154 55.988 54.840 -0.010 0.000 0.800 270 L CB -0.406 41.646 42.059 -0.011 0.000 0.994 270 L HN 0.140 nan 8.230 nan 0.000 0.475 271 M N -0.302 119.289 119.600 -0.014 0.000 2.260 271 M HA -0.190 4.290 4.480 -0.000 0.000 0.261 271 M C 2.048 178.341 176.300 -0.011 0.000 1.066 271 M CA 1.648 56.940 55.300 -0.014 0.000 1.082 271 M CB -0.617 31.972 32.600 -0.018 0.000 1.388 271 M HN 0.257 nan 8.290 nan 0.000 0.419 272 L N -0.422 120.794 121.223 -0.011 0.000 2.275 272 L HA -0.130 4.210 4.340 -0.000 0.000 0.215 272 L C 2.022 178.889 176.870 -0.006 0.000 1.119 272 L CA 0.837 55.672 54.840 -0.009 0.000 0.790 272 L CB -0.334 41.720 42.059 -0.008 0.000 0.919 272 L HN 0.441 nan 8.230 nan 0.000 0.443 273 I N -4.691 115.876 120.570 -0.005 0.000 3.526 273 I HA -0.081 4.089 4.170 -0.000 0.000 0.294 273 I C 2.112 178.227 176.117 -0.004 0.000 1.229 273 I CA 0.312 61.610 61.300 -0.004 0.000 1.408 273 I CB -0.083 37.916 38.000 -0.003 0.000 1.127 273 I HN -0.006 nan 8.210 nan 0.000 0.439 274 L N 1.565 122.785 121.223 -0.006 0.000 1.978 274 L HA -0.216 4.124 4.340 -0.000 0.000 0.218 274 L C 2.572 179.439 176.870 -0.005 0.000 1.075 274 L CA 1.917 56.754 54.840 -0.006 0.000 0.767 274 L CB -0.813 41.242 42.059 -0.007 0.000 0.890 274 L HN 0.360 nan 8.230 nan 0.000 0.434 275 K N 0.146 120.542 120.400 -0.006 0.000 2.046 275 K HA -0.111 4.209 4.320 -0.000 0.000 0.197 275 K C 0.966 177.564 176.600 -0.004 0.000 1.038 275 K CA 0.234 56.518 56.287 -0.005 0.000 1.022 275 K CB 0.129 32.625 32.500 -0.006 0.000 1.283 275 K HN -0.070 nan 8.250 nan 0.000 0.496 276 K N 0.541 120.939 120.400 -0.004 0.000 2.308 276 K HA -0.318 4.002 4.320 -0.000 0.000 0.107 276 K C 1.188 177.787 176.600 -0.003 0.000 1.310 276 K CA 1.868 58.153 56.287 -0.003 0.000 0.644 276 K CB -1.514 30.984 32.500 -0.003 0.000 0.481 276 K HN 0.632 nan 8.250 nan 0.000 1.032 277 K N 1.572 121.971 120.400 -0.002 0.000 2.173 277 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 277 K C 1.345 177.943 176.600 -0.002 0.000 1.046 277 K CA 1.841 58.127 56.287 -0.002 0.000 0.929 277 K CB -0.077 32.422 32.500 -0.002 0.000 0.720 277 K HN 0.376 nan 8.250 nan 0.000 0.453 278 Q N 0.407 120.206 119.800 -0.002 0.000 2.491 278 Q HA 0.030 4.370 4.340 -0.000 0.000 0.214 278 Q C -0.131 175.867 176.000 -0.003 0.000 0.970 278 Q CA 0.299 56.101 55.803 -0.003 0.000 0.960 278 Q CB 0.198 28.934 28.738 -0.003 0.000 0.996 278 Q HN 0.123 nan 8.270 nan 0.000 0.524 279 V N 1.528 121.441 119.914 -0.003 0.000 4.595 279 V HA 0.027 4.147 4.120 -0.000 0.000 0.378 279 V C 0.095 176.187 176.094 -0.003 0.000 1.195 279 V CA -0.190 62.108 62.300 -0.003 0.000 1.916 279 V CB 0.921 32.742 31.823 -0.003 0.000 0.546 279 V HN 0.235 nan 8.190 nan 0.000 0.480 280 E N 1.723 121.922 120.200 -0.002 0.000 2.759 280 E HA 0.118 4.468 4.350 -0.000 0.000 0.220 280 E C 0.739 177.338 176.600 -0.002 0.000 0.974 280 E CA -0.324 56.075 56.400 -0.002 0.000 1.148 280 E CB 0.505 30.203 29.700 -0.002 0.000 1.059 280 E HN 0.420 nan 8.360 nan 0.000 0.493 281 K N 1.376 121.775 120.400 -0.002 0.000 2.616 281 K HA 0.004 4.324 4.320 -0.000 0.000 0.192 281 K C 1.878 178.477 176.600 -0.002 0.000 1.031 281 K CA 0.918 57.204 56.287 -0.002 0.000 1.004 281 K CB -0.814 31.686 32.500 -0.002 0.000 0.810 281 K HN 0.259 nan 8.250 nan 0.000 0.497 282 V N -1.681 118.232 119.914 -0.002 0.000 2.256 282 V HA -0.089 4.031 4.120 -0.000 0.000 0.240 282 V C 2.189 178.282 176.094 -0.002 0.000 1.036 282 V CA 0.714 63.013 62.300 -0.002 0.000 1.008 282 V CB -0.522 31.300 31.823 -0.002 0.000 0.648 282 V HN 0.079 nan 8.190 nan 0.000 0.453 283 Q N 0.743 120.542 119.800 -0.002 0.000 2.245 283 Q HA 0.195 4.535 4.340 -0.000 0.000 0.201 283 Q C 1.938 177.938 176.000 -0.001 0.000 0.955 283 Q CA 1.362 57.164 55.803 -0.002 0.000 0.870 283 Q CB -0.187 28.550 28.738 -0.002 0.000 0.945 283 Q HN 0.772 nan 8.270 nan 0.000 0.461 284 A N -0.166 122.653 122.820 -0.001 0.000 2.543 284 A HA 0.367 4.687 4.320 -0.000 0.000 0.258 284 A C 1.183 178.766 177.584 -0.001 0.000 1.391 284 A CA 0.758 52.794 52.037 -0.001 0.000 1.066 284 A CB -0.264 18.736 19.000 -0.001 0.000 0.972 284 A HN 0.241 nan 8.150 nan 0.000 0.560 285 A N -0.420 122.399 122.820 -0.001 0.000 2.474 285 A HA 0.428 4.748 4.320 -0.000 0.000 0.221 285 A C 0.542 178.126 177.584 -0.001 0.000 1.298 285 A CA 0.486 52.522 52.037 -0.001 0.000 1.008 285 A CB 0.456 19.455 19.000 -0.001 0.000 1.217 285 A HN 0.538 nan 8.150 nan 0.000 0.553 286 E N 0.000 120.199 120.200 -0.001 0.000 2.725 286 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 286 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 286 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 286 E HN 0.000 nan 8.360 nan 0.000 0.440