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 3kqf_1_D DATA FIRST_RESID 4 DATA SEQUENCE LQNISVDYAT PHVVKISLNR ERQANSLSLA LLEELQNILT QINEEANTRV DATA SEQUENCE VILTGAGEKA FCAGADLKER AGXNEEQVRH AVSXIRTTXE XVEQLPQPVI DATA SEQUENCE AAINGIALGG GTELSLACDF RIAAESASLG LTETTLAIIP GAGGTQRLPR DATA SEQUENCE LIGVGRAKEL IYTGRRISAQ EAKEYGLVEF VVPVHLLEEK AIEIAEKIAS DATA SEQUENCE NGPIAVRLAK EAISNGIQVD LHTGLQXEKQ AYEGVIHTKD RLEGLQAFKE DATA SEQUENCE KRTPXYKGE 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.871 176.870 0.001 0.000 1.165 4 L CA 0.000 54.843 54.840 0.005 0.000 0.813 4 L CB 0.000 42.063 42.059 0.007 0.000 0.961 5 Q N 0.450 120.248 119.800 -0.002 0.000 2.378 5 Q HA 0.222 4.562 4.340 0.000 0.000 0.229 5 Q C 0.792 176.786 176.000 -0.010 0.000 0.882 5 Q CA 0.192 55.992 55.803 -0.004 0.000 0.936 5 Q CB 0.906 29.643 28.738 -0.003 0.000 1.092 5 Q HN 0.586 nan 8.270 nan 0.000 0.535 6 N N 0.612 119.303 118.700 -0.014 0.000 2.250 6 N HA 0.175 4.915 4.740 0.000 0.000 0.190 6 N C 0.451 175.942 175.510 -0.031 0.000 1.116 6 N CA 0.346 53.383 53.050 -0.022 0.000 0.881 6 N CB 1.445 39.918 38.487 -0.023 0.000 1.006 6 N HN 0.290 nan 8.380 nan 0.000 0.491 7 I N -2.572 117.982 120.570 -0.027 0.000 3.074 7 I HA 0.571 4.741 4.170 0.000 0.000 0.310 7 I C -1.016 175.087 176.117 -0.024 0.000 1.153 7 I CA -0.803 60.476 61.300 -0.035 0.000 0.993 7 I CB 2.371 40.347 38.000 -0.040 0.000 1.237 7 I HN -0.364 nan 8.210 nan 0.000 0.443 8 S N 2.222 117.904 115.700 -0.029 0.000 2.500 8 S HA 0.727 5.197 4.470 0.000 0.000 0.301 8 S C -0.727 173.854 174.600 -0.032 0.000 1.092 8 S CA -0.603 57.585 58.200 -0.019 0.000 1.030 8 S CB 2.131 65.321 63.200 -0.017 0.000 1.031 8 S HN 0.467 nan 8.310 nan 0.000 0.483 9 V N 2.723 122.625 119.914 -0.020 0.000 2.444 9 V HA 0.479 4.599 4.120 0.000 0.000 0.294 9 V C -1.012 175.056 176.094 -0.043 0.000 1.022 9 V CA -0.657 61.606 62.300 -0.061 0.000 0.850 9 V CB 1.766 33.572 31.823 -0.030 0.000 0.992 9 V HN 0.844 nan 8.190 nan 0.000 0.426 10 D N 2.857 123.187 120.400 -0.116 0.000 2.481 10 D HA 0.394 5.035 4.640 0.000 0.000 0.246 10 D C -0.558 175.671 176.300 -0.118 0.000 1.109 10 D CA -0.361 53.611 54.000 -0.046 0.000 0.845 10 D CB 1.408 42.193 40.800 -0.026 0.000 1.160 10 D HN 0.471 nan 8.370 nan 0.000 0.534 11 Y N 2.335 122.631 120.300 -0.006 0.000 2.625 11 Y HA 0.340 4.890 4.550 0.000 0.000 0.285 11 Y C 1.877 177.767 175.900 -0.016 0.000 1.168 11 Y CA -0.172 57.922 58.100 -0.009 0.000 1.250 11 Y CB 0.314 38.767 38.460 -0.011 0.000 1.130 11 Y HN 0.569 nan 8.280 nan 0.000 0.526 12 A N -0.257 122.621 122.820 0.098 0.000 1.884 12 A HA -0.211 4.110 4.320 0.000 0.000 0.219 12 A C 1.668 179.274 177.584 0.037 0.000 1.197 12 A CA 2.036 54.106 52.037 0.055 0.000 0.637 12 A CB -0.880 18.137 19.000 0.029 0.000 0.827 12 A HN 0.326 nan 8.150 nan 0.000 0.450 13 T N 0.610 115.180 114.554 0.028 0.000 2.817 13 T HA 0.473 4.823 4.350 0.000 0.000 0.293 13 T C -2.849 171.859 174.700 0.012 0.000 0.964 13 T CA -2.149 59.960 62.100 0.015 0.000 1.085 13 T CB 0.648 69.523 68.868 0.012 0.000 0.921 13 T HN 0.036 nan 8.240 nan 0.000 0.502 14 P HA 0.106 nan 4.420 nan 0.000 0.262 14 P C 0.204 177.449 177.300 -0.091 0.000 1.182 14 P CA 0.449 63.459 63.100 -0.151 0.000 0.761 14 P CB 0.077 31.640 31.700 -0.228 0.000 0.795 15 H N -1.544 117.570 119.070 0.073 0.000 3.631 15 H HA -0.131 4.425 4.556 0.000 0.000 0.202 15 H C -0.219 175.143 175.328 0.057 0.000 1.029 15 H CA 0.637 56.726 56.048 0.069 0.000 1.208 15 H CB -1.994 27.801 29.762 0.055 0.000 1.124 15 H HN 0.178 nan 8.280 nan 0.000 0.329 16 V N 0.883 120.874 119.914 0.128 0.000 2.588 16 V HA 0.545 4.666 4.120 0.000 0.000 0.304 16 V C -0.044 176.036 176.094 -0.023 0.000 1.042 16 V CA -0.713 61.618 62.300 0.052 0.000 0.877 16 V CB 2.656 34.499 31.823 0.033 0.000 0.996 16 V HN 0.074 nan 8.190 nan 0.000 0.425 17 V N 5.023 124.868 119.914 -0.115 0.000 2.495 17 V HA 0.623 4.743 4.120 0.000 0.000 0.298 17 V C -0.425 175.536 176.094 -0.222 0.000 1.031 17 V CA -0.582 61.521 62.300 -0.328 0.000 0.871 17 V CB 1.746 33.231 31.823 -0.564 0.000 0.988 17 V HN 0.922 nan 8.190 nan 0.000 0.432 18 K N 6.965 127.235 120.400 -0.216 0.000 2.394 18 K HA 0.582 4.902 4.320 0.000 0.000 0.260 18 K C -1.209 175.313 176.600 -0.131 0.000 0.967 18 K CA -0.594 55.616 56.287 -0.128 0.000 0.855 18 K CB 1.199 33.651 32.500 -0.080 0.000 1.101 18 K HN 0.731 nan 8.250 nan 0.000 0.433 19 I N 2.971 123.480 120.570 -0.101 0.000 2.321 19 I HA 0.179 4.350 4.170 0.000 0.000 0.291 19 I C -0.399 175.682 176.117 -0.061 0.000 0.998 19 I CA -0.543 60.705 61.300 -0.086 0.000 1.227 19 I CB 1.905 39.857 38.000 -0.080 0.000 1.368 19 I HN 0.479 nan 8.210 nan 0.000 0.466 20 S N 7.023 122.688 115.700 -0.058 0.000 2.498 20 S HA 0.526 4.996 4.470 0.000 0.000 0.317 20 S C -0.175 174.380 174.600 -0.074 0.000 1.090 20 S CA -0.702 57.465 58.200 -0.055 0.000 1.089 20 S CB 1.249 64.429 63.200 -0.034 0.000 0.997 20 S HN 0.372 nan 8.310 nan 0.000 0.470 21 L N 3.224 124.377 121.223 -0.117 0.000 2.453 21 L HA 0.221 4.562 4.340 0.000 0.000 0.272 21 L C 0.620 177.439 176.870 -0.084 0.000 1.182 21 L CA -0.128 54.636 54.840 -0.126 0.000 0.858 21 L CB 0.039 41.974 42.059 -0.206 0.000 1.120 21 L HN 0.597 nan 8.230 nan 0.000 0.474 22 N N 3.005 121.668 118.700 -0.062 0.000 2.757 22 N HA 0.218 4.958 4.740 0.000 0.000 0.296 22 N C -0.760 174.731 175.510 -0.033 0.000 1.874 22 N CA -0.349 52.677 53.050 -0.040 0.000 0.885 22 N CB 0.388 38.857 38.487 -0.029 0.000 1.242 22 N HN 0.455 nan 8.380 nan 0.000 0.488 23 R N 0.653 121.131 120.500 -0.037 0.000 2.674 23 R HA 0.197 4.537 4.340 0.000 0.000 0.270 23 R C 0.280 176.566 176.300 -0.023 0.000 1.492 23 R CA -0.220 55.863 56.100 -0.028 0.000 1.624 23 R CB 0.601 30.882 30.300 -0.031 0.000 1.307 23 R HN 0.351 nan 8.270 nan 0.000 0.683 24 E N 1.115 121.305 120.200 -0.016 0.000 2.097 24 E HA -0.217 4.133 4.350 0.000 0.000 0.196 24 E C 1.337 177.934 176.600 -0.005 0.000 1.000 24 E CA 1.279 57.674 56.400 -0.009 0.000 0.804 24 E CB 0.129 29.827 29.700 -0.003 0.000 0.740 24 E HN 0.298 nan 8.360 nan 0.000 0.454 25 R N 0.298 120.796 120.500 -0.005 0.000 2.152 25 R HA -0.077 4.263 4.340 0.000 0.000 0.232 25 R C 1.323 177.621 176.300 -0.002 0.000 1.117 25 R CA 0.773 56.871 56.100 -0.002 0.000 0.981 25 R CB 0.108 30.407 30.300 -0.002 0.000 0.870 25 R HN 0.114 nan 8.270 nan 0.000 0.451 26 Q N -0.654 119.142 119.800 -0.006 0.000 2.186 26 Q HA 0.243 4.583 4.340 0.000 0.000 0.241 26 Q C 0.003 175.998 176.000 -0.009 0.000 0.849 26 Q CA 0.102 55.901 55.803 -0.007 0.000 1.053 26 Q CB 1.539 30.271 28.738 -0.010 0.000 1.146 26 Q HN 0.301 nan 8.270 nan 0.000 0.475 27 A N 1.648 124.464 122.820 -0.006 0.000 2.799 27 A HA -0.271 4.049 4.320 0.000 0.000 0.287 27 A C 0.253 177.824 177.584 -0.021 0.000 1.484 27 A CA 0.797 52.832 52.037 -0.004 0.000 0.813 27 A CB -1.963 17.041 19.000 0.006 0.000 1.009 27 A HN 0.607 nan 8.150 nan 0.000 0.545 28 N N -2.018 116.660 118.700 -0.037 0.000 2.721 28 N HA -0.203 4.537 4.740 0.000 0.000 0.249 28 N C 0.233 175.697 175.510 -0.077 0.000 1.072 28 N CA 1.445 54.453 53.050 -0.070 0.000 0.710 28 N CB -2.014 36.409 38.487 -0.106 0.000 0.993 28 N HN 1.787 nan 8.380 nan 0.000 0.547 29 S N -0.626 115.045 115.700 -0.047 0.000 2.572 29 S HA 0.366 4.836 4.470 0.000 0.000 0.279 29 S C 0.761 175.332 174.600 -0.047 0.000 1.341 29 S CA -0.703 57.473 58.200 -0.040 0.000 1.043 29 S CB 1.198 64.386 63.200 -0.020 0.000 0.887 29 S HN 0.286 nan 8.310 nan 0.000 0.516 30 L N 3.523 124.719 121.223 -0.045 0.000 2.401 30 L HA 0.230 4.570 4.340 0.000 0.000 0.283 30 L C 0.923 177.775 176.870 -0.030 0.000 1.151 30 L CA -0.459 54.353 54.840 -0.046 0.000 0.942 30 L CB -0.498 41.533 42.059 -0.047 0.000 1.283 30 L HN 0.868 nan 8.230 nan 0.000 0.442 31 S N 1.934 117.619 115.700 -0.026 0.000 2.652 31 S HA 0.390 4.861 4.470 0.000 0.000 0.270 31 S C 1.226 175.819 174.600 -0.011 0.000 1.243 31 S CA -0.900 57.291 58.200 -0.014 0.000 0.999 31 S CB 1.495 64.689 63.200 -0.010 0.000 0.973 31 S HN 0.514 nan 8.310 nan 0.000 0.544 32 L N 1.016 122.241 121.223 0.003 0.000 2.079 32 L HA -0.120 4.220 4.340 0.000 0.000 0.210 32 L C 3.028 179.906 176.870 0.013 0.000 1.081 32 L CA 1.616 56.464 54.840 0.014 0.000 0.752 32 L CB -1.119 40.972 42.059 0.054 0.000 0.896 32 L HN 0.947 nan 8.230 nan 0.000 0.433 33 A N 0.159 122.985 122.820 0.010 0.000 1.902 33 A HA -0.232 4.089 4.320 0.000 0.000 0.217 33 A C 2.312 179.894 177.584 -0.004 0.000 1.181 33 A CA 1.788 53.829 52.037 0.006 0.000 0.623 33 A CB -0.701 18.301 19.000 0.003 0.000 0.818 33 A HN 0.432 nan 8.150 nan 0.000 0.443 34 L N -0.609 120.606 121.223 -0.013 0.000 2.056 34 L HA -0.089 4.251 4.340 0.000 0.000 0.207 34 L C 2.299 179.153 176.870 -0.027 0.000 1.078 34 L CA 1.253 56.078 54.840 -0.025 0.000 0.749 34 L CB -0.218 41.819 42.059 -0.037 0.000 0.901 34 L HN 0.410 nan 8.230 nan 0.000 0.433 35 L N -0.136 121.072 121.223 -0.026 0.000 2.083 35 L HA -0.206 4.134 4.340 0.000 0.000 0.209 35 L C 2.575 179.435 176.870 -0.018 0.000 1.083 35 L CA 1.280 56.102 54.840 -0.029 0.000 0.752 35 L CB -0.614 41.423 42.059 -0.038 0.000 0.899 35 L HN 0.339 nan 8.230 nan 0.000 0.433 36 E N 0.954 121.150 120.200 -0.006 0.000 2.058 36 E HA -0.252 4.098 4.350 0.000 0.000 0.194 36 E C 1.970 178.570 176.600 0.001 0.000 0.997 36 E CA 1.704 58.107 56.400 0.004 0.000 0.801 36 E CB -0.034 29.675 29.700 0.015 0.000 0.746 36 E HN 0.437 nan 8.360 nan 0.000 0.450 37 E N -0.458 119.739 120.200 -0.004 0.000 2.106 37 E HA -0.153 4.197 4.350 0.000 0.000 0.192 37 E C 2.051 178.646 176.600 -0.009 0.000 0.984 37 E CA 0.946 57.343 56.400 -0.004 0.000 0.806 37 E CB -0.181 29.514 29.700 -0.007 0.000 0.750 37 E HN 0.223 nan 8.360 nan 0.000 0.458 38 L N 1.416 122.628 121.223 -0.018 0.000 2.056 38 L HA -0.193 4.147 4.340 0.000 0.000 0.207 38 L C 2.082 178.944 176.870 -0.015 0.000 1.078 38 L CA 1.744 56.570 54.840 -0.023 0.000 0.749 38 L CB -0.287 41.750 42.059 -0.037 0.000 0.901 38 L HN 0.054 nan 8.230 nan 0.000 0.433 39 Q N -0.776 119.018 119.800 -0.011 0.000 2.124 39 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 39 Q C 1.888 177.890 176.000 0.002 0.000 0.977 39 Q CA 1.552 57.352 55.803 -0.005 0.000 0.850 39 Q CB -0.197 28.539 28.738 -0.005 0.000 0.901 39 Q HN 0.569 nan 8.270 nan 0.000 0.429 40 N N 0.540 119.243 118.700 0.005 0.000 2.142 40 N HA -0.111 4.629 4.740 0.000 0.000 0.186 40 N C 1.671 177.191 175.510 0.017 0.000 1.023 40 N CA 0.968 54.025 53.050 0.011 0.000 0.852 40 N CB -0.118 38.377 38.487 0.012 0.000 0.998 40 N HN 0.199 nan 8.380 nan 0.000 0.424 41 I N 1.110 121.688 120.570 0.014 0.000 2.315 41 I HA -0.119 4.051 4.170 0.000 0.000 0.248 41 I C 2.170 178.298 176.117 0.019 0.000 1.117 41 I CA 0.626 61.939 61.300 0.022 0.000 1.404 41 I CB -1.059 36.946 38.000 0.009 0.000 1.071 41 I HN 0.096 nan 8.210 nan 0.000 0.419 42 L N 0.194 121.421 121.223 0.007 0.000 2.083 42 L HA -0.202 4.138 4.340 0.000 0.000 0.209 42 L C 2.517 179.396 176.870 0.015 0.000 1.083 42 L CA 1.414 56.258 54.840 0.006 0.000 0.752 42 L CB -0.932 41.126 42.059 -0.002 0.000 0.899 42 L HN 0.215 nan 8.230 nan 0.000 0.433 43 T N -1.228 113.336 114.554 0.016 0.000 2.788 43 T HA -0.280 4.071 4.350 0.000 0.000 0.268 43 T C 1.827 176.543 174.700 0.026 0.000 1.044 43 T CA 1.445 63.556 62.100 0.018 0.000 1.139 43 T CB -0.121 68.757 68.868 0.016 0.000 0.867 43 T HN 0.363 nan 8.240 nan 0.000 0.454 44 Q N 0.251 120.071 119.800 0.035 0.000 2.049 44 Q HA 0.003 4.343 4.340 0.000 0.000 0.198 44 Q C 2.278 178.315 176.000 0.062 0.000 0.971 44 Q CA 1.128 56.960 55.803 0.048 0.000 0.833 44 Q CB -0.215 28.560 28.738 0.062 0.000 0.896 44 Q HN 0.512 nan 8.270 nan 0.000 0.434 45 I N 1.096 121.706 120.570 0.065 0.000 2.361 45 I HA -0.252 3.918 4.170 0.000 0.000 0.251 45 I C 2.070 178.217 176.117 0.049 0.000 1.133 45 I CA 1.003 62.345 61.300 0.070 0.000 1.413 45 I CB -0.342 37.683 38.000 0.042 0.000 1.073 45 I HN 0.314 nan 8.210 nan 0.000 0.424 46 N N 0.935 119.655 118.700 0.033 0.000 2.192 46 N HA -0.212 4.528 4.740 0.000 0.000 0.188 46 N C 1.496 177.022 175.510 0.027 0.000 1.013 46 N CA 1.269 54.334 53.050 0.025 0.000 0.863 46 N CB 0.111 38.609 38.487 0.019 0.000 0.990 46 N HN 0.235 nan 8.380 nan 0.000 0.430 47 E N -0.075 120.144 120.200 0.032 0.000 2.481 47 E HA 0.075 4.426 4.350 0.000 0.000 0.198 47 E C -0.504 176.118 176.600 0.036 0.000 1.027 47 E CA 0.095 56.513 56.400 0.029 0.000 0.900 47 E CB 0.222 29.937 29.700 0.024 0.000 0.993 47 E HN 0.499 nan 8.360 nan 0.000 0.482 48 E N 0.850 121.080 120.200 0.051 0.000 1.996 48 E HA 0.277 4.628 4.350 0.000 0.000 0.280 48 E C 0.635 177.273 176.600 0.063 0.000 1.092 48 E CA -0.279 56.160 56.400 0.065 0.000 0.862 48 E CB 1.162 30.926 29.700 0.108 0.000 1.066 48 E HN 0.058 nan 8.360 nan 0.000 0.396 49 A N 4.122 126.972 122.820 0.050 0.000 2.015 49 A HA -0.150 4.170 4.320 0.000 0.000 0.219 49 A C 1.585 179.210 177.584 0.070 0.000 1.163 49 A CA 0.911 52.976 52.037 0.046 0.000 0.646 49 A CB 0.009 19.029 19.000 0.034 0.000 0.806 49 A HN 0.458 nan 8.150 nan 0.000 0.448 50 N N 0.017 118.775 118.700 0.096 0.000 2.457 50 N HA -0.030 4.711 4.740 0.000 0.000 0.180 50 N C -0.185 175.467 175.510 0.236 0.000 1.050 50 N CA 0.700 53.848 53.050 0.164 0.000 0.906 50 N CB -0.104 38.458 38.487 0.125 0.000 0.968 50 N HN 0.296 nan 8.380 nan 0.000 0.445 51 T N 0.941 115.597 114.554 0.171 0.000 2.743 51 T HA 0.313 4.663 4.350 0.000 0.000 0.293 51 T C 1.225 175.989 174.700 0.107 0.000 0.945 51 T CA -0.364 61.838 62.100 0.171 0.000 1.030 51 T CB 1.656 70.623 68.868 0.165 0.000 0.912 51 T HN 0.075 nan 8.240 nan 0.000 0.483 52 R N 1.729 122.292 120.500 0.105 0.000 2.254 52 R HA 0.342 4.682 4.340 0.000 0.000 0.193 52 R C -0.100 176.220 176.300 0.034 0.000 0.929 52 R CA 0.188 56.313 56.100 0.042 0.000 1.038 52 R CB 0.650 30.946 30.300 -0.006 0.000 1.009 52 R HN 0.358 nan 8.270 nan 0.000 0.512 53 V N 0.754 120.693 119.914 0.040 0.000 3.048 53 V HA 0.327 4.447 4.120 0.000 0.000 0.303 53 V C -0.835 175.250 176.094 -0.015 0.000 1.214 53 V CA -0.956 61.349 62.300 0.009 0.000 0.984 53 V CB 2.733 34.565 31.823 0.014 0.000 1.054 53 V HN -0.261 nan 8.190 nan 0.000 0.430 54 V N 4.288 124.175 119.914 -0.045 0.000 2.680 54 V HA 0.613 4.733 4.120 0.000 0.000 0.309 54 V C -0.549 175.495 176.094 -0.083 0.000 1.052 54 V CA -0.532 61.728 62.300 -0.067 0.000 0.908 54 V CB 2.076 33.862 31.823 -0.061 0.000 1.001 54 V HN 0.701 nan 8.190 nan 0.000 0.431 55 I N 4.510 125.033 120.570 -0.079 0.000 2.433 55 I HA 0.475 4.645 4.170 0.000 0.000 0.292 55 I C -1.127 174.968 176.117 -0.037 0.000 1.001 55 I CA -0.696 60.565 61.300 -0.066 0.000 1.119 55 I CB 1.925 39.892 38.000 -0.055 0.000 1.289 55 I HN 0.364 nan 8.210 nan 0.000 0.438 56 L N 6.283 127.511 121.223 0.007 0.000 2.333 56 L HA 0.710 5.050 4.340 0.000 0.000 0.280 56 L C -0.367 176.621 176.870 0.197 0.000 1.004 56 L CA 0.379 55.256 54.840 0.062 0.000 0.820 56 L CB 1.684 43.790 42.059 0.078 0.000 1.247 56 L HN 0.669 nan 8.230 nan 0.000 0.416 57 T N 2.308 116.945 114.554 0.138 0.000 2.754 57 T HA 0.825 5.175 4.350 0.000 0.000 0.296 57 T C -0.775 173.936 174.700 0.019 0.000 1.205 57 T CA -0.124 62.114 62.100 0.230 0.000 1.009 57 T CB 1.446 70.398 68.868 0.139 0.000 1.368 57 T HN 0.798 nan 8.240 nan 0.000 0.509 58 G N 0.357 109.201 108.800 0.073 0.000 2.453 58 G HA2 0.686 4.647 3.960 0.000 0.000 0.323 58 G HA3 0.686 4.647 3.960 0.000 0.000 0.323 58 G C -0.494 174.412 174.900 0.010 0.000 1.198 58 G CA -0.275 44.799 45.100 -0.043 0.000 0.959 58 G HN 0.925 nan 8.290 nan 0.000 0.482 59 A N -0.009 122.800 122.820 -0.017 0.000 2.371 59 A HA 0.811 5.131 4.320 0.000 0.000 0.257 59 A C 1.143 178.734 177.584 0.012 0.000 1.089 59 A CA 0.943 52.980 52.037 -0.002 0.000 0.794 59 A CB -0.065 18.927 19.000 -0.013 0.000 1.029 59 A HN 2.681 nan 8.150 nan 0.000 0.488 60 G N 1.204 110.016 108.800 0.019 0.000 2.698 60 G HA2 -0.017 3.944 3.960 0.000 0.000 0.225 60 G HA3 -0.017 3.944 3.960 0.000 0.000 0.225 60 G C -0.255 174.667 174.900 0.036 0.000 1.345 60 G CA 0.309 45.423 45.100 0.024 0.000 0.871 60 G HN 0.862 nan 8.290 nan 0.000 0.540 61 E N -0.361 119.860 120.200 0.036 0.000 2.660 61 E HA 0.298 4.649 4.350 0.000 0.000 0.216 61 E C 1.612 178.238 176.600 0.044 0.000 0.986 61 E CA 0.124 56.550 56.400 0.043 0.000 1.037 61 E CB 0.911 30.637 29.700 0.042 0.000 1.041 61 E HN 0.515 nan 8.360 nan 0.000 0.480 62 K N -0.131 120.294 120.400 0.042 0.000 2.350 62 K HA 0.458 4.778 4.320 0.000 0.000 0.196 62 K C 0.311 176.943 176.600 0.053 0.000 1.084 62 K CA 0.452 56.764 56.287 0.041 0.000 0.967 62 K CB 1.109 33.627 32.500 0.030 0.000 0.950 62 K HN -0.005 nan 8.250 nan 0.000 0.512 63 A N 0.508 123.365 122.820 0.061 0.000 2.408 63 A HA 0.380 4.700 4.320 0.000 0.000 0.295 63 A C -0.416 177.238 177.584 0.118 0.000 1.040 63 A CA -0.682 51.404 52.037 0.081 0.000 0.707 63 A CB 0.632 19.658 19.000 0.043 0.000 1.235 63 A HN 0.165 nan 8.150 nan 0.000 0.418 64 F N 2.275 122.227 119.950 0.002 0.000 2.118 64 F HA 0.288 4.815 4.527 0.000 0.000 0.293 64 F C 0.737 176.535 175.800 -0.003 0.000 1.102 64 F CA 1.043 59.042 58.000 -0.002 0.000 1.247 64 F CB 0.228 39.227 39.000 -0.000 0.000 1.017 64 F HN 0.788 nan 8.300 nan 0.000 0.475 65 C N 0.738 120.050 119.300 0.021 0.000 3.097 65 C HA 0.607 5.067 4.460 0.000 0.000 0.422 65 C C 0.719 175.727 174.990 0.030 0.000 0.999 65 C CA -0.542 58.414 59.018 -0.103 0.000 1.235 65 C CB -0.094 27.469 27.740 -0.294 0.000 1.615 65 C HN 0.641 nan 8.230 nan 0.000 0.553 66 A N 3.740 126.565 122.820 0.009 0.000 2.252 66 A HA 0.569 4.889 4.320 0.000 0.000 0.207 66 A C 1.538 179.134 177.584 0.020 0.000 1.194 66 A CA 1.651 53.703 52.037 0.026 0.000 0.809 66 A CB -0.889 18.121 19.000 0.017 0.000 0.814 66 A HN 2.783 nan 8.150 nan 0.000 0.482 67 G N -1.322 107.484 108.800 0.009 0.000 2.482 67 G HA2 0.306 4.266 3.960 0.000 0.000 0.214 67 G HA3 0.306 4.266 3.960 0.000 0.000 0.214 67 G C 0.283 175.179 174.900 -0.007 0.000 1.271 67 G CA -0.354 44.751 45.100 0.007 0.000 0.944 67 G HN 1.660 nan 8.290 nan 0.000 0.568 68 A N 0.055 122.874 122.820 -0.003 0.000 2.498 68 A HA 0.462 4.782 4.320 0.000 0.000 0.239 68 A C 0.574 178.155 177.584 -0.005 0.000 1.068 68 A CA 1.043 53.076 52.037 -0.007 0.000 0.766 68 A CB 0.269 19.267 19.000 -0.003 0.000 1.003 68 A HN 1.094 nan 8.150 nan 0.000 0.497 69 D N 2.623 123.018 120.400 -0.008 0.000 2.348 69 D HA 0.113 4.753 4.640 0.000 0.000 0.259 69 D C 0.947 177.248 176.300 0.001 0.000 1.296 69 D CA 0.119 54.117 54.000 -0.005 0.000 0.931 69 D CB 0.172 40.968 40.800 -0.007 0.000 1.067 69 D HN 0.478 nan 8.370 nan 0.000 0.503 70 L N 3.393 124.618 121.223 0.003 0.000 2.291 70 L HA -0.104 4.236 4.340 0.000 0.000 0.214 70 L C 2.301 179.174 176.870 0.006 0.000 1.120 70 L CA 0.663 55.506 54.840 0.006 0.000 0.799 70 L CB -0.109 41.954 42.059 0.007 0.000 0.925 70 L HN 0.289 nan 8.230 nan 0.000 0.446 71 K N 0.203 120.606 120.400 0.005 0.000 2.097 71 K HA -0.215 4.106 4.320 0.000 0.000 0.205 71 K C 2.020 178.624 176.600 0.006 0.000 1.050 71 K CA 1.353 57.643 56.287 0.005 0.000 0.938 71 K CB -0.026 32.477 32.500 0.004 0.000 0.718 71 K HN 0.283 nan 8.250 nan 0.000 0.442 72 E N 0.681 120.885 120.200 0.007 0.000 2.107 72 E HA -0.135 4.215 4.350 0.000 0.000 0.191 72 E C 1.992 178.599 176.600 0.013 0.000 0.982 72 E CA 0.608 57.014 56.400 0.010 0.000 0.809 72 E CB 0.296 30.002 29.700 0.010 0.000 0.756 72 E HN 0.077 nan 8.360 nan 0.000 0.459 73 R N 0.745 121.252 120.500 0.012 0.000 2.092 73 R HA 0.048 4.388 4.340 0.000 0.000 0.231 73 R C 0.788 177.095 176.300 0.013 0.000 1.119 73 R CA 0.786 56.894 56.100 0.014 0.000 0.970 73 R CB -0.990 29.316 30.300 0.011 0.000 0.864 73 R HN 0.127 nan 8.270 nan 0.000 0.440 74 A N 1.266 124.092 122.820 0.011 0.000 2.573 74 A HA 0.354 4.674 4.320 0.000 0.000 0.250 74 A C 0.840 178.430 177.584 0.010 0.000 1.049 74 A CA 1.006 53.049 52.037 0.010 0.000 0.767 74 A CB -0.605 18.399 19.000 0.008 0.000 0.965 74 A HN 0.575 nan 8.150 nan 0.000 0.514 78 E N 0.072 120.281 120.200 0.015 0.000 2.070 78 E HA -0.292 4.059 4.350 0.000 0.000 0.197 78 E C 1.104 177.719 176.600 0.026 0.000 1.004 78 E CA 2.097 58.508 56.400 0.018 0.000 0.805 78 E CB -0.151 29.558 29.700 0.014 0.000 0.744 78 E HN 0.820 nan 8.360 nan 0.000 0.451 79 E N 1.312 121.526 120.200 0.024 0.000 2.110 79 E HA -0.261 4.089 4.350 0.000 0.000 0.193 79 E C 2.059 178.692 176.600 0.055 0.000 0.988 79 E CA 1.055 57.474 56.400 0.031 0.000 0.804 79 E CB -0.249 29.459 29.700 0.014 0.000 0.745 79 E HN 0.311 nan 8.360 nan 0.000 0.458 80 Q N 0.733 120.561 119.800 0.046 0.000 2.084 80 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 80 Q C 2.494 178.548 176.000 0.090 0.000 0.978 80 Q CA 1.717 57.563 55.803 0.071 0.000 0.844 80 Q CB 0.016 28.780 28.738 0.044 0.000 0.898 80 Q HN 0.223 nan 8.270 nan 0.000 0.426 81 V N 1.016 120.963 119.914 0.055 0.000 2.295 81 V HA -0.287 3.834 4.120 0.000 0.000 0.246 81 V C 2.184 178.303 176.094 0.041 0.000 1.049 81 V CA 1.903 64.228 62.300 0.041 0.000 1.024 81 V CB -0.546 31.293 31.823 0.026 0.000 0.648 81 V HN 0.313 nan 8.190 nan 0.000 0.447 82 R N -0.880 119.649 120.500 0.049 0.000 2.096 82 R HA -0.182 4.159 4.340 0.000 0.000 0.235 82 R C 2.407 178.740 176.300 0.055 0.000 1.127 82 R CA 1.634 57.760 56.100 0.043 0.000 0.968 82 R CB -0.616 29.711 30.300 0.045 0.000 0.861 82 R HN 0.672 nan 8.270 nan 0.000 0.440 83 H N 0.607 119.679 119.070 0.003 0.000 2.357 83 H HA -0.014 4.542 4.556 0.000 0.000 0.301 83 H C 1.818 177.147 175.328 0.002 0.000 1.082 83 H CA 1.589 57.638 56.048 0.002 0.000 1.342 83 H CB 0.180 29.942 29.762 0.001 0.000 1.389 83 H HN 0.229 nan 8.280 nan 0.000 0.511 84 A N 0.693 123.475 122.820 -0.063 0.000 1.877 84 A HA -0.095 4.225 4.320 0.000 0.000 0.216 84 A C 2.804 180.320 177.584 -0.114 0.000 1.186 84 A CA 1.616 53.590 52.037 -0.104 0.000 0.620 84 A CB -0.880 18.120 19.000 -0.000 0.000 0.822 84 A HN 0.308 nan 8.150 nan 0.000 0.443 85 V N 0.031 119.907 119.914 -0.063 0.000 2.515 85 V HA -0.100 4.020 4.120 0.000 0.000 0.250 85 V C 1.874 177.926 176.094 -0.070 0.000 1.058 85 V CA 1.439 63.710 62.300 -0.049 0.000 1.064 85 V CB -0.869 30.942 31.823 -0.020 0.000 0.675 85 V HN 0.577 nan 8.190 nan 0.000 0.461 89 R N 1.777 122.255 120.500 -0.038 0.000 2.096 89 R HA -0.160 4.180 4.340 0.000 0.000 0.240 89 R C 1.871 178.158 176.300 -0.021 0.000 1.139 89 R CA 2.739 58.825 56.100 -0.024 0.000 0.952 89 R CB -0.224 30.062 30.300 -0.022 0.000 0.854 89 R HN 0.294 nan 8.270 nan 0.000 0.436 90 T N 0.548 115.084 114.554 -0.030 0.000 2.788 90 T HA -0.071 4.279 4.350 0.000 0.000 0.268 90 T C 0.871 175.559 174.700 -0.019 0.000 1.044 90 T CA 1.494 63.580 62.100 -0.023 0.000 1.139 90 T CB -0.253 68.598 68.868 -0.028 0.000 0.867 90 T HN 0.409 nan 8.240 nan 0.000 0.454 96 E N 0.544 120.747 120.200 0.004 0.000 2.153 96 E HA -0.220 4.130 4.350 0.000 0.000 0.194 96 E C 1.774 178.378 176.600 0.007 0.000 0.988 96 E CA 1.662 58.066 56.400 0.007 0.000 0.811 96 E CB 0.103 29.809 29.700 0.010 0.000 0.746 96 E HN 0.689 nan 8.360 nan 0.000 0.466 97 Q N -0.124 119.680 119.800 0.006 0.000 2.360 97 Q HA 0.152 4.493 4.340 0.000 0.000 0.202 97 Q C 0.043 176.047 176.000 0.006 0.000 0.915 97 Q CA -0.304 55.502 55.803 0.007 0.000 0.943 97 Q CB 0.436 29.178 28.738 0.006 0.000 1.064 97 Q HN 0.259 nan 8.270 nan 0.000 0.511 98 L N 2.760 123.986 121.223 0.004 0.000 2.514 98 L HA -0.028 4.312 4.340 0.000 0.000 0.280 98 L C -1.216 175.657 176.870 0.006 0.000 1.223 98 L CA -0.961 53.882 54.840 0.004 0.000 0.864 98 L CB 0.307 42.366 42.059 -0.000 0.000 1.118 98 L HN 0.020 nan 8.230 nan 0.000 0.494 99 P HA -0.110 nan 4.420 nan 0.000 0.221 99 P C -0.115 177.189 177.300 0.008 0.000 1.150 99 P CA 0.934 64.039 63.100 0.008 0.000 0.800 99 P CB 0.280 31.985 31.700 0.009 0.000 0.787 100 Q N 0.468 120.272 119.800 0.007 0.000 2.306 100 Q HA 0.341 4.681 4.340 0.000 0.000 0.241 100 Q C -2.338 173.661 176.000 -0.001 0.000 0.948 100 Q CA -2.070 53.737 55.803 0.006 0.000 0.886 100 Q CB -0.811 27.931 28.738 0.006 0.000 1.227 100 Q HN 0.059 nan 8.270 nan 0.000 0.457 101 P HA 0.007 nan 4.420 nan 0.000 0.269 101 P C -1.141 176.118 177.300 -0.068 0.000 1.209 101 P CA 0.074 63.166 63.100 -0.013 0.000 0.776 101 P CB 0.603 32.318 31.700 0.024 0.000 0.876 102 V N 4.949 124.794 119.914 -0.115 0.000 2.487 102 V HA 0.391 4.511 4.120 0.000 0.000 0.298 102 V C 0.147 176.074 176.094 -0.277 0.000 1.028 102 V CA -0.419 61.796 62.300 -0.142 0.000 0.860 102 V CB 1.497 33.273 31.823 -0.077 0.000 0.991 102 V HN 0.366 nan 8.190 nan 0.000 0.427 103 I N 4.005 124.391 120.570 -0.306 0.000 2.339 103 I HA 0.638 4.808 4.170 0.000 0.000 0.290 103 I C 0.591 176.590 176.117 -0.197 0.000 0.994 103 I CA -0.532 60.511 61.300 -0.429 0.000 1.191 103 I CB 1.748 39.483 38.000 -0.441 0.000 1.343 103 I HN 0.682 nan 8.210 nan 0.000 0.458 104 A N 5.382 128.106 122.820 -0.160 0.000 2.366 104 A HA 0.724 5.044 4.320 0.000 0.000 0.272 104 A C 0.168 177.688 177.584 -0.107 0.000 1.135 104 A CA -0.357 51.633 52.037 -0.077 0.000 0.804 104 A CB 0.477 19.397 19.000 -0.132 0.000 1.064 104 A HN 0.826 nan 8.150 nan 0.000 0.499 105 A N 3.792 126.586 122.820 -0.042 0.000 2.399 105 A HA 0.582 4.902 4.320 0.000 0.000 0.327 105 A C -0.265 177.265 177.584 -0.090 0.000 1.367 105 A CA -0.392 51.618 52.037 -0.045 0.000 0.842 105 A CB -0.231 18.777 19.000 0.012 0.000 1.142 105 A HN 0.731 nan 8.150 nan 0.000 0.495 106 I N 3.789 124.193 120.570 -0.276 0.000 2.294 106 I HA 0.075 4.245 4.170 0.000 0.000 0.295 106 I C 0.966 177.027 176.117 -0.093 0.000 1.098 106 I CA -0.467 60.578 61.300 -0.424 0.000 1.277 106 I CB 0.399 38.056 38.000 -0.573 0.000 1.434 106 I HN 0.794 nan 8.210 nan 0.000 0.498 107 N N 4.928 123.673 118.700 0.074 0.000 2.336 107 N HA 0.120 4.861 4.740 0.000 0.000 0.189 107 N C 0.466 176.024 175.510 0.080 0.000 1.113 107 N CA 0.153 53.251 53.050 0.080 0.000 0.858 107 N CB 1.183 39.737 38.487 0.111 0.000 0.970 107 N HN 0.676 nan 8.380 nan 0.000 0.471 108 G N 0.953 109.812 108.800 0.099 0.000 2.450 108 G HA2 0.307 4.267 3.960 0.000 0.000 0.273 108 G HA3 0.307 4.267 3.960 0.000 0.000 0.273 108 G C -1.051 173.907 174.900 0.096 0.000 1.221 108 G CA -0.598 44.552 45.100 0.084 0.000 0.900 108 G HN 0.265 nan 8.290 nan 0.000 0.483 109 I N -0.725 119.899 120.570 0.089 0.000 2.845 109 I HA 0.472 4.643 4.170 0.000 0.000 0.296 109 I C 0.230 176.436 176.117 0.149 0.000 1.216 109 I CA 0.224 61.576 61.300 0.088 0.000 1.438 109 I CB 0.986 39.026 38.000 0.066 0.000 1.342 109 I HN 0.768 nan 8.210 nan 0.000 0.577 110 A N 8.255 131.154 122.820 0.131 0.000 2.763 110 A HA 0.721 5.041 4.320 0.000 0.000 0.325 110 A C -0.649 177.008 177.584 0.122 0.000 1.209 110 A CA -0.555 51.603 52.037 0.201 0.000 0.764 110 A CB 0.303 19.382 19.000 0.132 0.000 1.120 110 A HN 0.746 nan 8.150 nan 0.000 0.463 111 L N 1.853 123.139 121.223 0.106 0.000 2.346 111 L HA 0.726 5.066 4.340 0.000 0.000 0.276 111 L C 1.281 178.187 176.870 0.060 0.000 1.006 111 L CA -0.013 54.869 54.840 0.069 0.000 0.817 111 L CB 1.751 43.842 42.059 0.053 0.000 1.272 111 L HN 1.002 nan 8.230 nan 0.000 0.421 112 G N 2.374 111.203 108.800 0.049 0.000 2.602 112 G HA2 -0.363 3.597 3.960 0.000 0.000 0.310 112 G HA3 -0.363 3.597 3.960 0.000 0.000 0.310 112 G C 0.941 175.868 174.900 0.044 0.000 1.183 112 G CA 0.506 45.629 45.100 0.039 0.000 0.979 112 G HN 0.969 nan 8.290 nan 0.000 0.545 113 G N 0.678 109.499 108.800 0.034 0.000 2.485 113 G HA2 0.172 4.133 3.960 0.000 0.000 0.221 113 G HA3 0.172 4.133 3.960 0.000 0.000 0.221 113 G C 1.814 176.747 174.900 0.055 0.000 1.115 113 G CA 2.069 47.187 45.100 0.030 0.000 0.751 113 G HN 1.743 nan 8.290 nan 0.000 0.567 114 G N -0.129 108.719 108.800 0.080 0.000 2.402 114 G HA2 -0.101 3.859 3.960 0.000 0.000 0.216 114 G HA3 -0.101 3.859 3.960 0.000 0.000 0.216 114 G C 1.790 176.839 174.900 0.249 0.000 1.162 114 G CA 1.565 46.767 45.100 0.171 0.000 0.777 114 G HN 0.366 nan 8.290 nan 0.000 0.539 115 T N 0.719 115.359 114.554 0.142 0.000 2.821 115 T HA -0.027 4.323 4.350 0.000 0.000 0.267 115 T C 2.199 176.950 174.700 0.086 0.000 1.046 115 T CA 1.348 63.506 62.100 0.096 0.000 1.139 115 T CB -0.118 68.784 68.868 0.057 0.000 0.871 115 T HN 0.442 nan 8.240 nan 0.000 0.454 116 E N 0.561 120.806 120.200 0.075 0.000 2.085 116 E HA -0.133 4.218 4.350 0.000 0.000 0.194 116 E C 2.102 178.746 176.600 0.073 0.000 0.994 116 E CA 0.862 57.296 56.400 0.057 0.000 0.801 116 E CB -0.233 29.490 29.700 0.038 0.000 0.743 116 E HN 0.221 nan 8.360 nan 0.000 0.453 117 L N 1.125 122.414 121.223 0.110 0.000 2.046 117 L HA -0.183 4.157 4.340 0.000 0.000 0.208 117 L C 2.421 179.394 176.870 0.173 0.000 1.077 117 L CA 2.216 57.135 54.840 0.132 0.000 0.747 117 L CB -0.655 41.485 42.059 0.135 0.000 0.896 117 L HN 0.089 nan 8.230 nan 0.000 0.432 118 S N -1.233 114.590 115.700 0.205 0.000 2.402 118 S HA -0.155 4.315 4.470 0.000 0.000 0.229 118 S C 2.013 176.635 174.600 0.037 0.000 1.021 118 S CA 1.290 59.536 58.200 0.077 0.000 0.974 118 S CB -0.847 62.300 63.200 -0.088 0.000 0.800 118 S HN 0.499 nan 8.310 nan 0.000 0.484 119 L N 1.021 122.270 121.223 0.044 0.000 2.217 119 L HA 0.129 4.470 4.340 0.000 0.000 0.211 119 L C 3.001 179.889 176.870 0.031 0.000 1.107 119 L CA 0.907 55.766 54.840 0.032 0.000 0.783 119 L CB -0.581 41.495 42.059 0.028 0.000 0.919 119 L HN 0.481 nan 8.230 nan 0.000 0.442 120 A N -1.207 121.635 122.820 0.036 0.000 2.119 120 A HA -0.039 4.282 4.320 0.000 0.000 0.217 120 A C 1.180 178.775 177.584 0.018 0.000 1.153 120 A CA 0.169 52.222 52.037 0.026 0.000 0.692 120 A CB -0.680 18.336 19.000 0.027 0.000 0.799 120 A HN 0.430 nan 8.150 nan 0.000 0.458 121 C N -0.106 119.203 119.300 0.016 0.000 2.520 121 C HA 0.265 4.725 4.460 0.000 0.000 0.376 121 C C 1.466 176.449 174.990 -0.012 0.000 1.268 121 C CA -0.224 58.784 59.018 -0.017 0.000 2.414 121 C CB 0.414 28.130 27.740 -0.039 0.000 2.521 121 C HN 0.681 nan 8.230 nan 0.000 0.618 122 D N 0.178 120.553 120.400 -0.043 0.000 2.097 122 D HA 0.031 4.671 4.640 0.000 0.000 0.195 122 D C 0.199 176.605 176.300 0.176 0.000 0.989 122 D CA 1.841 55.868 54.000 0.045 0.000 0.827 122 D CB 0.041 40.866 40.800 0.042 0.000 0.966 122 D HN 0.660 nan 8.370 nan 0.000 0.456 123 F N -2.283 117.690 119.950 0.039 0.000 2.745 123 F HA 0.668 5.195 4.527 0.000 0.000 0.316 123 F C -1.365 174.463 175.800 0.047 0.000 1.155 123 F CA -1.558 56.470 58.000 0.047 0.000 0.937 123 F CB 1.342 40.389 39.000 0.078 0.000 1.361 123 F HN -0.511 nan 8.300 nan 0.000 0.472 124 R N 1.128 121.811 120.500 0.304 0.000 2.628 124 R HA 0.760 5.100 4.340 0.000 0.000 0.288 124 R C -1.688 174.760 176.300 0.247 0.000 0.980 124 R CA -0.724 55.458 56.100 0.136 0.000 0.891 124 R CB 2.632 32.949 30.300 0.028 0.000 1.188 124 R HN 0.696 nan 8.270 nan 0.000 0.450 125 I N 1.800 122.454 120.570 0.141 0.000 2.436 125 I HA 0.580 4.751 4.170 0.000 0.000 0.289 125 I C -0.426 175.700 176.117 0.015 0.000 1.010 125 I CA -0.790 60.608 61.300 0.162 0.000 1.098 125 I CB 2.117 40.183 38.000 0.110 0.000 1.266 125 I HN 0.627 nan 8.210 nan 0.000 0.434 126 A N 4.599 127.427 122.820 0.014 0.000 2.350 126 A HA 0.889 5.210 4.320 0.000 0.000 0.324 126 A C -0.092 177.477 177.584 -0.025 0.000 1.118 126 A CA -0.615 51.395 52.037 -0.044 0.000 0.783 126 A CB 1.372 20.338 19.000 -0.055 0.000 1.236 126 A HN 0.804 nan 8.150 nan 0.000 0.457 127 A N 0.890 123.689 122.820 -0.034 0.000 2.445 127 A HA 0.357 4.678 4.320 0.000 0.000 0.242 127 A C 0.833 178.404 177.584 -0.021 0.000 1.075 127 A CA 0.100 52.121 52.037 -0.026 0.000 0.777 127 A CB -0.130 18.863 19.000 -0.011 0.000 1.013 127 A HN 0.933 nan 8.150 nan 0.000 0.493 128 E N 0.896 121.084 120.200 -0.020 0.000 2.219 128 E HA -0.188 4.162 4.350 0.000 0.000 0.198 128 E C 1.726 178.322 176.600 -0.007 0.000 0.998 128 E CA 1.649 58.040 56.400 -0.014 0.000 0.818 128 E CB -0.074 29.621 29.700 -0.008 0.000 0.741 128 E HN 0.843 nan 8.360 nan 0.000 0.477 129 S N -0.168 115.534 115.700 0.002 0.000 2.575 129 S HA 0.310 4.781 4.470 0.000 0.000 0.215 129 S C 0.703 175.308 174.600 0.008 0.000 0.966 129 S CA -0.189 58.017 58.200 0.010 0.000 0.911 129 S CB 0.421 63.635 63.200 0.023 0.000 0.780 129 S HN 0.208 nan 8.310 nan 0.000 0.514 130 A N 2.092 124.911 122.820 -0.001 0.000 2.386 130 A HA 0.638 4.959 4.320 0.000 0.000 0.248 130 A C 0.471 178.053 177.584 -0.004 0.000 1.082 130 A CA -0.179 51.857 52.037 -0.002 0.000 0.789 130 A CB 0.303 19.287 19.000 -0.027 0.000 1.025 130 A HN 0.808 nan 8.150 nan 0.000 0.490 131 S N 0.354 116.059 115.700 0.008 0.000 2.536 131 S HA 0.789 5.260 4.470 0.000 0.000 0.287 131 S C -0.941 173.670 174.600 0.018 0.000 1.101 131 S CA -0.650 57.557 58.200 0.011 0.000 0.950 131 S CB 1.051 64.263 63.200 0.020 0.000 1.056 131 S HN 0.549 nan 8.310 nan 0.000 0.481 132 L N 1.000 122.234 121.223 0.018 0.000 2.283 132 L HA 1.041 5.382 4.340 0.000 0.000 0.259 132 L C 0.482 177.375 176.870 0.039 0.000 1.027 132 L CA -0.053 54.803 54.840 0.027 0.000 0.828 132 L CB 1.967 44.033 42.059 0.012 0.000 1.380 132 L HN 1.289 nan 8.230 nan 0.000 0.425 133 G N 0.119 108.944 108.800 0.042 0.000 2.358 133 G HA2 0.346 4.306 3.960 0.000 0.000 0.303 133 G HA3 0.346 4.306 3.960 0.000 0.000 0.303 133 G C -2.093 172.829 174.900 0.036 0.000 1.537 133 G CA -0.969 44.155 45.100 0.040 0.000 0.928 133 G HN 0.433 nan 8.290 nan 0.000 0.656 134 L N 2.217 123.457 121.223 0.027 0.000 2.321 134 L HA 0.318 4.659 4.340 0.000 0.000 0.272 134 L C 1.716 178.602 176.870 0.027 0.000 1.050 134 L CA -0.212 54.643 54.840 0.025 0.000 0.893 134 L CB 1.235 43.302 42.059 0.014 0.000 1.272 134 L HN 0.848 nan 8.230 nan 0.000 0.435 135 T N -3.120 111.453 114.554 0.031 0.000 3.148 135 T HA 0.002 4.352 4.350 0.000 0.000 0.253 135 T C 1.242 175.960 174.700 0.031 0.000 1.134 135 T CA 0.020 62.138 62.100 0.031 0.000 1.051 135 T CB 0.090 68.976 68.868 0.031 0.000 0.959 135 T HN 0.395 nan 8.240 nan 0.000 0.525 136 E N 2.293 122.511 120.200 0.031 0.000 2.086 136 E HA -0.183 4.167 4.350 0.000 0.000 0.200 136 E C 2.480 179.100 176.600 0.033 0.000 1.012 136 E CA 2.255 58.672 56.400 0.029 0.000 0.812 136 E CB -0.837 28.881 29.700 0.029 0.000 0.743 136 E HN 0.844 nan 8.360 nan 0.000 0.453 137 T N -1.928 112.651 114.554 0.042 0.000 2.929 137 T HA -0.167 4.184 4.350 0.000 0.000 0.271 137 T C 1.960 176.680 174.700 0.034 0.000 1.085 137 T CA 1.572 63.699 62.100 0.045 0.000 1.125 137 T CB -0.836 68.073 68.868 0.069 0.000 0.874 137 T HN 0.332 nan 8.240 nan 0.000 0.494 138 T N -0.066 114.508 114.554 0.033 0.000 3.072 138 T HA 0.173 4.523 4.350 0.000 0.000 0.266 138 T C 1.514 176.226 174.700 0.021 0.000 1.127 138 T CA 0.410 62.525 62.100 0.026 0.000 1.107 138 T CB -0.547 68.336 68.868 0.026 0.000 0.910 138 T HN 0.458 nan 8.240 nan 0.000 0.513 139 L N 0.246 121.481 121.223 0.021 0.000 2.769 139 L HA 0.557 4.897 4.340 0.000 0.000 0.240 139 L C 1.474 178.354 176.870 0.016 0.000 1.163 139 L CA 0.041 54.892 54.840 0.017 0.000 0.962 139 L CB -0.151 41.919 42.059 0.017 0.000 1.258 139 L HN 0.377 nan 8.230 nan 0.000 0.513 140 A N 0.958 123.788 122.820 0.017 0.000 2.872 140 A HA -0.224 4.096 4.320 0.000 0.000 0.273 140 A C 0.392 177.986 177.584 0.016 0.000 1.442 140 A CA 1.499 53.545 52.037 0.015 0.000 0.801 140 A CB -2.451 16.555 19.000 0.010 0.000 1.031 140 A HN 0.579 nan 8.150 nan 0.000 0.582 141 I N -3.357 117.225 120.570 0.020 0.000 3.457 141 I HA 0.948 5.119 4.170 0.000 0.000 0.307 141 I C 0.105 176.238 176.117 0.027 0.000 1.138 141 I CA -1.369 59.943 61.300 0.020 0.000 0.974 141 I CB 1.953 39.964 38.000 0.017 0.000 1.324 141 I HN 0.555 nan 8.210 nan 0.000 0.485 142 I N -2.003 118.583 120.570 0.026 0.000 3.002 142 I HA 0.696 4.866 4.170 0.000 0.000 0.310 142 I C -2.774 173.359 176.117 0.026 0.000 1.087 142 I CA -2.584 58.736 61.300 0.033 0.000 1.017 142 I CB 1.744 39.767 38.000 0.037 0.000 1.226 142 I HN 0.260 nan 8.210 nan 0.000 0.443 143 P HA 0.166 nan 4.420 nan 0.000 0.266 143 P C 0.418 177.727 177.300 0.016 0.000 1.215 143 P CA 0.131 63.243 63.100 0.019 0.000 0.763 143 P CB 0.716 32.427 31.700 0.017 0.000 0.806 144 G N 2.438 111.244 108.800 0.011 0.000 3.277 144 G HA2 0.310 4.271 3.960 0.000 0.000 0.243 144 G HA3 0.310 4.271 3.960 0.000 0.000 0.243 144 G C 0.599 175.501 174.900 0.002 0.000 1.107 144 G CA 0.054 45.158 45.100 0.007 0.000 0.771 144 G HN 0.568 nan 8.290 nan 0.000 0.544 145 A N -0.297 122.526 122.820 0.004 0.000 2.812 145 A HA 0.593 4.914 4.320 0.000 0.000 0.294 145 A C 1.390 178.978 177.584 0.007 0.000 1.014 145 A CA 0.604 52.642 52.037 0.002 0.000 1.024 145 A CB -0.391 18.608 19.000 -0.000 0.000 1.162 145 A HN 1.341 nan 8.150 nan 0.000 0.511 146 G N -1.167 107.637 108.800 0.008 0.000 2.195 146 G HA2 -0.190 3.770 3.960 0.000 0.000 0.246 146 G HA3 -0.190 3.770 3.960 0.000 0.000 0.246 146 G C 1.370 176.276 174.900 0.009 0.000 0.984 146 G CA 0.614 45.720 45.100 0.009 0.000 0.633 146 G HN 1.445 nan 8.290 nan 0.000 0.525 147 G N 0.561 109.367 108.800 0.011 0.000 2.442 147 G HA2 -0.013 3.948 3.960 0.000 0.000 0.219 147 G HA3 -0.013 3.948 3.960 0.000 0.000 0.219 147 G C 1.917 176.816 174.900 -0.001 0.000 1.141 147 G CA 2.563 47.668 45.100 0.008 0.000 0.763 147 G HN 1.574 nan 8.290 nan 0.000 0.554 148 T N -2.428 112.127 114.554 0.002 0.000 3.035 148 T HA 0.029 4.379 4.350 0.000 0.000 0.268 148 T C 2.094 176.791 174.700 -0.006 0.000 1.109 148 T CA 1.376 63.474 62.100 -0.003 0.000 1.119 148 T CB 0.047 68.922 68.868 0.011 0.000 0.900 148 T HN 0.236 nan 8.240 nan 0.000 0.503 149 Q N 0.863 120.662 119.800 -0.001 0.000 2.388 149 Q HA 0.292 4.633 4.340 0.000 0.000 0.204 149 Q C 2.596 178.596 176.000 -0.001 0.000 0.946 149 Q CA 0.588 56.391 55.803 -0.000 0.000 0.880 149 Q CB -0.145 28.595 28.738 0.004 0.000 0.997 149 Q HN 0.528 nan 8.270 nan 0.000 0.552 150 R N 0.437 120.938 120.500 0.002 0.000 2.115 150 R HA -0.018 4.323 4.340 0.000 0.000 0.226 150 R C 2.272 178.572 176.300 0.001 0.000 1.100 150 R CA 0.571 56.674 56.100 0.005 0.000 0.980 150 R CB -0.242 30.065 30.300 0.012 0.000 0.875 150 R HN 0.066 nan 8.270 nan 0.000 0.445 151 L N 2.003 123.222 121.223 -0.006 0.000 2.005 151 L HA -0.058 4.282 4.340 0.000 0.000 0.207 151 L C -0.999 175.856 176.870 -0.026 0.000 1.072 151 L CA 1.875 56.706 54.840 -0.014 0.000 0.744 151 L CB -0.859 41.185 42.059 -0.024 0.000 0.895 151 L HN 0.025 nan 8.230 nan 0.000 0.433 152 P HA -0.168 nan 4.420 nan 0.000 0.220 152 P C 1.386 178.671 177.300 -0.025 0.000 1.148 152 P CA 1.466 64.542 63.100 -0.040 0.000 0.803 152 P CB -0.147 31.528 31.700 -0.042 0.000 0.782 153 R N -0.965 119.527 120.500 -0.014 0.000 2.115 153 R HA -0.062 4.278 4.340 0.000 0.000 0.230 153 R C 2.317 178.615 176.300 -0.004 0.000 1.111 153 R CA 0.797 56.893 56.100 -0.006 0.000 0.976 153 R CB -0.773 29.527 30.300 0.000 0.000 0.870 153 R HN 0.170 nan 8.270 nan 0.000 0.445 154 L N 0.560 121.781 121.223 -0.003 0.000 2.127 154 L HA 0.065 4.405 4.340 0.000 0.000 0.203 154 L C 1.717 178.586 176.870 -0.002 0.000 1.080 154 L CA 1.503 56.344 54.840 0.002 0.000 0.768 154 L CB 0.163 42.229 42.059 0.011 0.000 0.924 154 L HN 0.169 nan 8.230 nan 0.000 0.444 155 I N -3.419 117.145 120.570 -0.010 0.000 4.154 155 I HA 0.603 4.774 4.170 0.000 0.000 0.334 155 I C 0.603 176.699 176.117 -0.034 0.000 1.371 155 I CA 0.028 61.321 61.300 -0.012 0.000 1.110 155 I CB -0.096 37.903 38.000 -0.001 0.000 1.085 155 I HN 0.198 nan 8.210 nan 0.000 0.398 156 G N 1.249 110.027 108.800 -0.037 0.000 2.675 156 G HA2 -0.188 3.773 3.960 0.000 0.000 0.686 156 G HA3 -0.188 3.773 3.960 0.000 0.000 0.686 156 G C -0.074 174.788 174.900 -0.063 0.000 1.215 156 G CA -0.288 44.786 45.100 -0.044 0.000 0.777 156 G HN 0.140 nan 8.290 nan 0.000 0.638 157 V N 2.033 121.913 119.914 -0.056 0.000 2.407 157 V HA 0.095 4.216 4.120 0.000 0.000 0.248 157 V C 2.707 178.742 176.094 -0.099 0.000 1.055 157 V CA 3.377 65.636 62.300 -0.068 0.000 1.049 157 V CB -0.860 30.937 31.823 -0.043 0.000 0.662 157 V HN 1.880 nan 8.190 nan 0.000 0.455 158 G N -0.219 108.527 108.800 -0.089 0.000 2.433 158 G HA2 -0.333 3.627 3.960 0.000 0.000 0.216 158 G HA3 -0.333 3.627 3.960 0.000 0.000 0.216 158 G C 1.636 176.442 174.900 -0.157 0.000 1.186 158 G CA 0.968 46.006 45.100 -0.103 0.000 0.779 158 G HN 0.487 nan 8.290 nan 0.000 0.543 159 R N 1.124 121.518 120.500 -0.177 0.000 2.081 159 R HA 0.122 4.462 4.340 0.000 0.000 0.235 159 R C 2.751 178.908 176.300 -0.238 0.000 1.131 159 R CA 1.814 57.760 56.100 -0.257 0.000 0.960 159 R CB -0.916 29.201 30.300 -0.306 0.000 0.856 159 R HN 0.249 nan 8.270 nan 0.000 0.436 160 A N 0.677 123.384 122.820 -0.187 0.000 1.908 160 A HA -0.185 4.136 4.320 0.000 0.000 0.218 160 A C 2.009 179.428 177.584 -0.276 0.000 1.181 160 A CA 1.824 53.754 52.037 -0.177 0.000 0.627 160 A CB -0.432 18.491 19.000 -0.128 0.000 0.818 160 A HN 0.402 nan 8.150 nan 0.000 0.445 161 K N -0.313 119.872 120.400 -0.358 0.000 2.025 161 K HA -0.187 4.134 4.320 0.000 0.000 0.207 161 K C 2.045 178.209 176.600 -0.727 0.000 1.049 161 K CA 1.679 57.529 56.287 -0.728 0.000 0.933 161 K CB -0.182 31.959 32.500 -0.599 0.000 0.714 161 K HN 0.755 nan 8.250 nan 0.000 0.438 162 E N 1.447 121.436 120.200 -0.352 0.000 2.110 162 E HA -0.181 4.169 4.350 0.000 0.000 0.193 162 E C 1.832 178.346 176.600 -0.144 0.000 0.988 162 E CA 1.211 57.502 56.400 -0.183 0.000 0.804 162 E CB -0.669 28.956 29.700 -0.125 0.000 0.745 162 E HN 0.208 nan 8.360 nan 0.000 0.458 163 L N 0.152 121.273 121.223 -0.171 0.000 2.027 163 L HA -0.076 4.264 4.340 0.000 0.000 0.206 163 L C 2.678 179.505 176.870 -0.071 0.000 1.074 163 L CA 1.231 56.013 54.840 -0.096 0.000 0.745 163 L CB -0.378 41.627 42.059 -0.089 0.000 0.898 163 L HN 0.176 nan 8.230 nan 0.000 0.433 164 I N -1.607 118.882 120.570 -0.135 0.000 2.286 164 I HA -0.280 3.890 4.170 0.000 0.000 0.245 164 I C 2.439 178.589 176.117 0.055 0.000 1.104 164 I CA 1.086 62.345 61.300 -0.067 0.000 1.397 164 I CB -0.242 37.692 38.000 -0.110 0.000 1.072 164 I HN 0.157 nan 8.210 nan 0.000 0.417 165 Y N 0.905 121.198 120.300 -0.011 0.000 2.242 165 Y HA -0.188 4.362 4.550 0.000 0.000 0.291 165 Y C 3.061 178.958 175.900 -0.005 0.000 1.137 165 Y CA 1.420 59.515 58.100 -0.008 0.000 1.181 165 Y CB -1.692 36.761 38.460 -0.012 0.000 0.989 165 Y HN 0.297 nan 8.280 nan 0.000 0.527 166 T N -4.044 110.595 114.554 0.142 0.000 2.978 166 T HA 0.203 4.553 4.350 0.000 0.000 0.262 166 T C 1.913 176.649 174.700 0.059 0.000 1.063 166 T CA 0.738 62.888 62.100 0.083 0.000 1.140 166 T CB -0.711 68.189 68.868 0.053 0.000 0.886 166 T HN 0.463 nan 8.240 nan 0.000 0.470 167 G N 3.035 111.865 108.800 0.050 0.000 2.198 167 G HA2 -0.328 3.632 3.960 0.000 0.000 0.260 167 G HA3 -0.328 3.632 3.960 0.000 0.000 0.260 167 G C 0.111 175.031 174.900 0.035 0.000 1.025 167 G CA 0.259 45.383 45.100 0.039 0.000 0.769 167 G HN 1.081 nan 8.290 nan 0.000 0.507 168 R N -0.537 119.983 120.500 0.034 0.000 2.582 168 R HA 0.593 4.933 4.340 0.000 0.000 0.271 168 R C 0.133 176.458 176.300 0.041 0.000 1.078 168 R CA -0.595 55.527 56.100 0.037 0.000 1.127 168 R CB 0.972 31.295 30.300 0.039 0.000 1.038 168 R HN 0.274 nan 8.270 nan 0.000 0.500 169 R N 2.302 122.826 120.500 0.041 0.000 2.404 169 R HA 0.399 4.740 4.340 0.000 0.000 0.291 169 R C 0.089 176.418 176.300 0.048 0.000 1.025 169 R CA -0.581 55.544 56.100 0.041 0.000 0.991 169 R CB 1.042 31.362 30.300 0.034 0.000 1.053 169 R HN 0.707 nan 8.270 nan 0.000 0.479 170 I N -1.784 118.816 120.570 0.051 0.000 2.892 170 I HA 0.489 4.660 4.170 0.000 0.000 0.306 170 I C 0.197 176.320 176.117 0.010 0.000 1.078 170 I CA -1.000 60.330 61.300 0.049 0.000 1.032 170 I CB 2.256 40.321 38.000 0.107 0.000 1.229 170 I HN 0.570 nan 8.210 nan 0.000 0.435 171 S N 3.280 118.969 115.700 -0.018 0.000 2.624 171 S HA 0.507 4.977 4.470 0.000 0.000 0.263 171 S C 1.231 175.795 174.600 -0.059 0.000 1.287 171 S CA -0.082 58.098 58.200 -0.034 0.000 0.990 171 S CB 1.522 64.697 63.200 -0.042 0.000 0.950 171 S HN 1.004 nan 8.310 nan 0.000 0.561 172 A N 0.617 123.406 122.820 -0.051 0.000 1.940 172 A HA -0.101 4.219 4.320 0.000 0.000 0.219 172 A C 2.315 179.844 177.584 -0.092 0.000 1.176 172 A CA 1.275 53.275 52.037 -0.062 0.000 0.631 172 A CB -0.878 18.096 19.000 -0.044 0.000 0.814 172 A HN 0.794 nan 8.150 nan 0.000 0.446 173 Q N -0.354 119.389 119.800 -0.095 0.000 2.172 173 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 173 Q C 1.846 177.718 176.000 -0.213 0.000 0.964 173 Q CA 1.482 57.213 55.803 -0.121 0.000 0.855 173 Q CB -0.252 28.433 28.738 -0.088 0.000 0.918 173 Q HN 0.820 nan 8.270 nan 0.000 0.444 174 E N 0.525 120.567 120.200 -0.264 0.000 2.072 174 E HA -0.117 4.233 4.350 0.000 0.000 0.191 174 E C 1.948 178.109 176.600 -0.732 0.000 0.985 174 E CA 0.878 56.951 56.400 -0.545 0.000 0.801 174 E CB -0.064 29.391 29.700 -0.409 0.000 0.750 174 E HN 0.301 nan 8.360 nan 0.000 0.452 175 A N 1.755 124.374 122.820 -0.335 0.000 1.908 175 A HA -0.268 4.052 4.320 0.000 0.000 0.218 175 A C 2.063 179.554 177.584 -0.154 0.000 1.181 175 A CA 1.753 53.691 52.037 -0.165 0.000 0.627 175 A CB -0.405 18.555 19.000 -0.066 0.000 0.818 175 A HN 0.067 nan 8.150 nan 0.000 0.445 176 K N -0.382 119.917 120.400 -0.169 0.000 2.057 176 K HA -0.190 4.130 4.320 0.000 0.000 0.206 176 K C 2.105 178.617 176.600 -0.146 0.000 1.050 176 K CA 1.565 57.772 56.287 -0.133 0.000 0.935 176 K CB -0.182 32.249 32.500 -0.115 0.000 0.715 176 K HN 0.641 nan 8.250 nan 0.000 0.439 177 E N -0.453 119.610 120.200 -0.229 0.000 2.118 177 E HA -0.210 4.140 4.350 0.000 0.000 0.195 177 E C 1.271 177.844 176.600 -0.045 0.000 0.992 177 E CA 1.249 57.537 56.400 -0.187 0.000 0.804 177 E CB -0.031 29.501 29.700 -0.280 0.000 0.741 177 E HN 0.390 nan 8.360 nan 0.000 0.458 178 Y N -0.762 119.515 120.300 -0.038 0.000 2.544 178 Y HA 0.252 4.803 4.550 0.000 0.000 0.286 178 Y C 1.760 177.634 175.900 -0.043 0.000 1.141 178 Y CA 0.552 58.629 58.100 -0.038 0.000 1.299 178 Y CB 0.079 38.519 38.460 -0.035 0.000 1.030 178 Y HN 0.232 nan 8.280 nan 0.000 0.543 179 G N 0.017 108.858 108.800 0.068 0.000 2.141 179 G HA2 -0.311 3.649 3.960 0.000 0.000 0.242 179 G HA3 -0.311 3.649 3.960 0.000 0.000 0.242 179 G C 0.954 175.864 174.900 0.016 0.000 0.982 179 G CA 0.507 45.614 45.100 0.011 0.000 0.662 179 G HN 0.401 nan 8.290 nan 0.000 0.527 180 L N 0.528 121.776 121.223 0.042 0.000 2.179 180 L HA 0.487 4.827 4.340 0.000 0.000 0.208 180 L C 1.449 178.322 176.870 0.005 0.000 1.096 180 L CA 2.002 56.863 54.840 0.034 0.000 0.779 180 L CB 0.170 42.267 42.059 0.063 0.000 0.922 180 L HN 0.897 nan 8.230 nan 0.000 0.443 181 V N -3.746 116.157 119.914 -0.019 0.000 2.769 181 V HA 0.544 4.665 4.120 0.000 0.000 0.312 181 V C 0.578 176.634 176.094 -0.063 0.000 1.061 181 V CA -0.627 61.662 62.300 -0.018 0.000 0.931 181 V CB 1.810 33.619 31.823 -0.024 0.000 1.010 181 V HN 0.098 nan 8.190 nan 0.000 0.433 182 E N 2.444 122.606 120.200 -0.062 0.000 2.276 182 E HA 0.368 4.718 4.350 0.000 0.000 0.193 182 E C -0.640 175.568 176.600 -0.654 0.000 0.983 182 E CA 0.955 57.156 56.400 -0.332 0.000 0.861 182 E CB 0.167 29.671 29.700 -0.326 0.000 0.817 182 E HN 0.730 nan 8.360 nan 0.000 0.485 183 F N -0.986 118.965 119.950 0.003 0.000 2.601 183 F HA 0.510 5.038 4.527 0.000 0.000 0.309 183 F C -0.729 175.056 175.800 -0.024 0.000 1.089 183 F CA -1.286 56.708 58.000 -0.011 0.000 0.940 183 F CB 1.769 40.776 39.000 0.011 0.000 1.273 183 F HN -0.441 nan 8.300 nan 0.000 0.450 184 V N 3.076 123.078 119.914 0.146 0.000 2.577 184 V HA 0.809 4.929 4.120 0.000 0.000 0.303 184 V C -0.897 175.224 176.094 0.044 0.000 1.042 184 V CA -0.789 61.546 62.300 0.058 0.000 0.872 184 V CB 1.983 33.808 31.823 0.004 0.000 0.998 184 V HN 0.701 nan 8.190 nan 0.000 0.423 185 V N 2.953 122.871 119.914 0.006 0.000 3.114 185 V HA 0.790 4.910 4.120 0.000 0.000 0.308 185 V C -2.979 173.065 176.094 -0.084 0.000 1.168 185 V CA -2.919 59.357 62.300 -0.039 0.000 1.015 185 V CB 2.283 34.073 31.823 -0.055 0.000 1.050 185 V HN 0.616 nan 8.190 nan 0.000 0.433 186 P HA 0.131 nan 4.420 nan 0.000 0.267 186 P C 0.902 178.056 177.300 -0.245 0.000 1.200 186 P CA 0.257 63.226 63.100 -0.218 0.000 0.772 186 P CB 1.021 32.453 31.700 -0.447 0.000 0.855 187 V N 3.531 123.390 119.914 -0.092 0.000 2.392 187 V HA -0.271 3.849 4.120 0.000 0.000 0.249 187 V C 2.075 178.153 176.094 -0.027 0.000 1.059 187 V CA 2.205 64.489 62.300 -0.027 0.000 1.051 187 V CB -1.368 30.481 31.823 0.044 0.000 0.658 187 V HN 0.695 nan 8.190 nan 0.000 0.455 188 H N -0.897 118.178 119.070 0.008 0.000 2.545 188 H HA -0.008 4.549 4.556 0.001 0.000 0.282 188 H C 1.627 176.958 175.328 0.004 0.000 1.020 188 H CA 1.284 57.336 56.048 0.006 0.000 1.243 188 H CB -0.282 29.483 29.762 0.005 0.000 1.377 188 H HN 0.494 nan 8.280 nan 0.000 0.581 189 L N 0.566 121.607 121.223 -0.303 0.000 2.728 189 L HA 0.072 4.412 4.340 0.000 0.000 0.238 189 L C 1.989 178.797 176.870 -0.104 0.000 1.143 189 L CA -0.222 54.517 54.840 -0.169 0.000 0.937 189 L CB 0.254 42.179 42.059 -0.222 0.000 1.225 189 L HN 0.086 nan 8.230 nan 0.000 0.507 190 L N 0.730 121.902 121.223 -0.086 0.000 2.017 190 L HA -0.210 4.130 4.340 0.000 0.000 0.208 190 L C 2.360 179.208 176.870 -0.037 0.000 1.073 190 L CA 2.065 56.873 54.840 -0.053 0.000 0.745 190 L CB -0.353 41.687 42.059 -0.031 0.000 0.894 190 L HN 0.300 nan 8.230 nan 0.000 0.432 191 E N -0.758 119.430 120.200 -0.020 0.000 2.077 191 E HA -0.302 4.049 4.350 0.000 0.000 0.193 191 E C 2.145 178.731 176.600 -0.023 0.000 0.989 191 E CA 1.443 57.834 56.400 -0.014 0.000 0.800 191 E CB -0.166 29.534 29.700 -0.001 0.000 0.746 191 E HN 0.683 nan 8.360 nan 0.000 0.452 192 E N 0.255 120.441 120.200 -0.025 0.000 2.077 192 E HA -0.258 4.093 4.350 0.000 0.000 0.193 192 E C 2.017 178.589 176.600 -0.046 0.000 0.989 192 E CA 1.310 57.694 56.400 -0.027 0.000 0.800 192 E CB 0.031 29.719 29.700 -0.019 0.000 0.746 192 E HN -0.051 nan 8.360 nan 0.000 0.452 193 K N 0.735 121.096 120.400 -0.065 0.000 2.026 193 K HA -0.099 4.221 4.320 0.000 0.000 0.208 193 K C 1.804 178.338 176.600 -0.109 0.000 1.048 193 K CA 1.603 57.830 56.287 -0.101 0.000 0.929 193 K CB -0.600 31.831 32.500 -0.117 0.000 0.713 193 K HN 0.188 nan 8.250 nan 0.000 0.439 194 A N 0.662 123.435 122.820 -0.079 0.000 1.883 194 A HA -0.130 4.190 4.320 0.000 0.000 0.217 194 A C 2.313 179.867 177.584 -0.049 0.000 1.186 194 A CA 1.870 53.868 52.037 -0.065 0.000 0.624 194 A CB -0.739 18.233 19.000 -0.046 0.000 0.822 194 A HN 0.358 nan 8.150 nan 0.000 0.444 195 I N -0.540 120.008 120.570 -0.038 0.000 2.226 195 I HA -0.266 3.904 4.170 0.000 0.000 0.245 195 I C 2.534 178.640 176.117 -0.018 0.000 1.100 195 I CA 1.619 62.905 61.300 -0.022 0.000 1.374 195 I CB -0.479 37.512 38.000 -0.015 0.000 1.057 195 I HN 0.444 nan 8.210 nan 0.000 0.413 196 E N 0.905 121.085 120.200 -0.033 0.000 2.058 196 E HA -0.225 4.125 4.350 0.000 0.000 0.194 196 E C 2.285 178.867 176.600 -0.029 0.000 0.997 196 E CA 1.426 57.807 56.400 -0.032 0.000 0.801 196 E CB -0.104 29.566 29.700 -0.050 0.000 0.746 196 E HN 0.503 nan 8.360 nan 0.000 0.450 197 I N 0.939 121.477 120.570 -0.054 0.000 2.252 197 I HA -0.234 3.936 4.170 0.000 0.000 0.245 197 I C 2.566 178.710 176.117 0.046 0.000 1.102 197 I CA 0.801 62.089 61.300 -0.021 0.000 1.385 197 I CB -0.326 37.643 38.000 -0.052 0.000 1.064 197 I HN 0.075 nan 8.210 nan 0.000 0.414 198 A N 0.657 123.493 122.820 0.026 0.000 1.902 198 A HA -0.236 4.085 4.320 0.000 0.000 0.217 198 A C 2.207 179.820 177.584 0.048 0.000 1.181 198 A CA 1.759 53.816 52.037 0.033 0.000 0.623 198 A CB -0.601 18.401 19.000 0.003 0.000 0.818 198 A HN 0.444 nan 8.150 nan 0.000 0.443 199 E N -0.574 119.650 120.200 0.040 0.000 2.110 199 E HA -0.210 4.141 4.350 0.000 0.000 0.193 199 E C 2.081 178.717 176.600 0.059 0.000 0.988 199 E CA 1.359 57.791 56.400 0.054 0.000 0.804 199 E CB -0.116 29.608 29.700 0.040 0.000 0.745 199 E HN 0.695 nan 8.360 nan 0.000 0.458 200 K N 1.099 121.528 120.400 0.049 0.000 2.025 200 K HA -0.143 4.177 4.320 0.000 0.000 0.207 200 K C 2.069 178.710 176.600 0.069 0.000 1.049 200 K CA 1.118 57.437 56.287 0.053 0.000 0.933 200 K CB -0.057 32.467 32.500 0.040 0.000 0.714 200 K HN 0.044 nan 8.250 nan 0.000 0.438 201 I N 1.160 121.776 120.570 0.078 0.000 2.226 201 I HA -0.246 3.924 4.170 0.000 0.000 0.245 201 I C 2.454 178.609 176.117 0.063 0.000 1.100 201 I CA 1.182 62.531 61.300 0.082 0.000 1.374 201 I CB -0.370 37.696 38.000 0.109 0.000 1.057 201 I HN 0.271 nan 8.210 nan 0.000 0.413 202 A N 0.624 123.482 122.820 0.063 0.000 2.019 202 A HA -0.200 4.120 4.320 0.000 0.000 0.219 202 A C 2.420 180.031 177.584 0.045 0.000 1.164 202 A CA 1.991 54.058 52.037 0.049 0.000 0.644 202 A CB -0.680 18.384 19.000 0.106 0.000 0.805 202 A HN 0.545 nan 8.150 nan 0.000 0.449 203 S N -0.226 115.523 115.700 0.082 0.000 2.522 203 S HA 0.018 4.488 4.470 0.000 0.000 0.227 203 S C 0.686 175.403 174.600 0.196 0.000 0.986 203 S CA -0.130 58.135 58.200 0.109 0.000 0.929 203 S CB -0.363 62.890 63.200 0.088 0.000 0.769 203 S HN 0.477 nan 8.310 nan 0.000 0.529 204 N N 1.993 120.781 118.700 0.146 0.000 2.408 204 N HA 0.409 5.149 4.740 0.000 0.000 0.260 204 N C 0.262 175.773 175.510 0.002 0.000 1.242 204 N CA 0.205 53.333 53.050 0.131 0.000 0.959 204 N CB 0.132 38.648 38.487 0.049 0.000 1.201 204 N HN 0.360 nan 8.380 nan 0.000 0.511 205 G N 0.894 109.478 108.800 -0.361 0.000 2.298 205 G HA2 0.100 4.061 3.960 0.000 0.000 0.263 205 G HA3 0.100 4.061 3.960 0.000 0.000 0.263 205 G C -1.379 173.382 174.900 -0.232 0.000 1.229 205 G CA -0.741 44.018 45.100 -0.568 0.000 0.976 205 G HN 0.390 nan 8.290 nan 0.000 0.459 206 P HA -0.119 nan 4.420 nan 0.000 0.217 206 P C 1.938 179.189 177.300 -0.082 0.000 1.150 206 P CA 0.689 63.735 63.100 -0.089 0.000 0.832 206 P CB 0.356 32.011 31.700 -0.075 0.000 0.787 207 I N -0.128 120.383 120.570 -0.099 0.000 2.252 207 I HA -0.199 3.972 4.170 0.000 0.000 0.245 207 I C 2.531 178.594 176.117 -0.088 0.000 1.102 207 I CA 1.409 62.661 61.300 -0.080 0.000 1.385 207 I CB -0.815 37.136 38.000 -0.081 0.000 1.064 207 I HN -0.091 nan 8.210 nan 0.000 0.414 208 A N 0.460 123.203 122.820 -0.129 0.000 1.898 208 A HA -0.124 4.196 4.320 0.000 0.000 0.216 208 A C 2.426 179.969 177.584 -0.070 0.000 1.181 208 A CA 1.530 53.498 52.037 -0.116 0.000 0.620 208 A CB -0.862 18.038 19.000 -0.167 0.000 0.819 208 A HN 0.230 nan 8.150 nan 0.000 0.442 209 V N 0.113 119.988 119.914 -0.066 0.000 2.358 209 V HA -0.253 3.867 4.120 0.000 0.000 0.246 209 V C 2.642 178.729 176.094 -0.011 0.000 1.047 209 V CA 2.151 64.436 62.300 -0.025 0.000 1.035 209 V CB -0.818 30.996 31.823 -0.015 0.000 0.658 209 V HN 0.513 nan 8.190 nan 0.000 0.452 210 R N -0.312 120.176 120.500 -0.020 0.000 2.081 210 R HA -0.103 4.237 4.340 0.000 0.000 0.235 210 R C 2.310 178.607 176.300 -0.006 0.000 1.131 210 R CA 1.428 57.523 56.100 -0.009 0.000 0.960 210 R CB -0.497 29.795 30.300 -0.013 0.000 0.856 210 R HN 0.412 nan 8.270 nan 0.000 0.436 211 L N 0.188 121.401 121.223 -0.016 0.000 2.083 211 L HA -0.151 4.189 4.340 0.000 0.000 0.209 211 L C 2.682 179.554 176.870 0.003 0.000 1.083 211 L CA 1.117 55.951 54.840 -0.009 0.000 0.752 211 L CB -0.543 41.503 42.059 -0.021 0.000 0.899 211 L HN 0.252 nan 8.230 nan 0.000 0.433 212 A N 0.215 123.037 122.820 0.003 0.000 1.898 212 A HA -0.253 4.067 4.320 0.000 0.000 0.216 212 A C 2.384 179.980 177.584 0.021 0.000 1.181 212 A CA 1.945 53.991 52.037 0.015 0.000 0.620 212 A CB -0.410 18.599 19.000 0.015 0.000 0.819 212 A HN 0.344 nan 8.150 nan 0.000 0.442 213 K N -0.066 120.348 120.400 0.023 0.000 2.026 213 K HA -0.194 4.127 4.320 0.000 0.000 0.208 213 K C 1.896 178.509 176.600 0.022 0.000 1.048 213 K CA 1.746 58.051 56.287 0.029 0.000 0.929 213 K CB -0.217 32.300 32.500 0.028 0.000 0.713 213 K HN 0.608 nan 8.250 nan 0.000 0.439 214 E N -0.038 120.172 120.200 0.015 0.000 2.051 214 E HA -0.195 4.155 4.350 0.000 0.000 0.192 214 E C 2.035 178.643 176.600 0.013 0.000 0.991 214 E CA 1.093 57.501 56.400 0.013 0.000 0.799 214 E CB -0.148 29.557 29.700 0.009 0.000 0.748 214 E HN 0.471 nan 8.360 nan 0.000 0.449 215 A N 1.179 124.007 122.820 0.014 0.000 1.902 215 A HA -0.176 4.145 4.320 0.000 0.000 0.217 215 A C 2.173 179.765 177.584 0.012 0.000 1.181 215 A CA 1.159 53.204 52.037 0.013 0.000 0.623 215 A CB -0.569 18.442 19.000 0.017 0.000 0.818 215 A HN 0.126 nan 8.150 nan 0.000 0.443 216 I N -0.363 120.217 120.570 0.016 0.000 2.163 216 I HA -0.199 3.971 4.170 0.000 0.000 0.240 216 I C 2.663 178.790 176.117 0.017 0.000 1.081 216 I CA 1.501 62.811 61.300 0.017 0.000 1.353 216 I CB -0.355 37.660 38.000 0.024 0.000 1.054 216 I HN 0.215 nan 8.210 nan 0.000 0.407 217 S N 0.803 116.515 115.700 0.020 0.000 2.382 217 S HA -0.110 4.360 4.470 0.000 0.000 0.228 217 S C 1.710 176.319 174.600 0.014 0.000 1.027 217 S CA 1.214 59.425 58.200 0.019 0.000 0.991 217 S CB -0.278 62.935 63.200 0.021 0.000 0.823 217 S HN 0.446 nan 8.310 nan 0.000 0.469 218 N N 0.853 119.560 118.700 0.012 0.000 2.387 218 N HA 0.061 4.801 4.740 0.000 0.000 0.176 218 N C 1.977 177.492 175.510 0.008 0.000 1.022 218 N CA 0.919 53.974 53.050 0.010 0.000 0.883 218 N CB -0.601 37.891 38.487 0.009 0.000 1.019 218 N HN 0.440 nan 8.380 nan 0.000 0.435 219 G N 1.568 110.372 108.800 0.007 0.000 2.422 219 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 219 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 219 G C 1.472 176.375 174.900 0.005 0.000 1.146 219 G CA 0.275 45.377 45.100 0.003 0.000 0.769 219 G HN 0.214 nan 8.290 nan 0.000 0.547 220 I N 0.475 121.049 120.570 0.007 0.000 2.756 220 I HA -0.042 4.129 4.170 0.000 0.000 0.262 220 I C 2.097 178.219 176.117 0.008 0.000 1.225 220 I CA 0.704 62.008 61.300 0.007 0.000 1.472 220 I CB 0.031 38.036 38.000 0.008 0.000 1.094 220 I HN 0.094 nan 8.210 nan 0.000 0.454 221 Q N 0.014 119.820 119.800 0.009 0.000 2.451 221 Q HA 0.157 4.497 4.340 0.000 0.000 0.206 221 Q C 0.696 176.702 176.000 0.010 0.000 0.947 221 Q CA 0.597 56.406 55.803 0.009 0.000 0.937 221 Q CB -0.426 28.317 28.738 0.009 0.000 1.025 221 Q HN 0.488 nan 8.270 nan 0.000 0.511 222 V N -2.571 117.350 119.914 0.011 0.000 3.139 222 V HA 0.450 4.571 4.120 0.000 0.000 0.310 222 V C -0.295 175.811 176.094 0.019 0.000 1.260 222 V CA -1.280 61.029 62.300 0.015 0.000 1.064 222 V CB 1.326 33.159 31.823 0.017 0.000 1.160 222 V HN 0.116 nan 8.190 nan 0.000 0.470 223 D N 0.207 120.624 120.400 0.028 0.000 2.362 223 D HA 0.044 4.684 4.640 0.000 0.000 0.242 223 D C 1.055 177.380 176.300 0.042 0.000 1.132 223 D CA -0.276 53.746 54.000 0.036 0.000 0.907 223 D CB 1.848 42.677 40.800 0.048 0.000 1.195 223 D HN 0.601 nan 8.370 nan 0.000 0.429 224 L N 1.732 122.980 121.223 0.042 0.000 2.013 224 L HA -0.241 4.099 4.340 0.000 0.000 0.212 224 L C 2.433 179.330 176.870 0.044 0.000 1.073 224 L CA 2.154 57.015 54.840 0.034 0.000 0.753 224 L CB -1.276 40.802 42.059 0.032 0.000 0.890 224 L HN 0.752 nan 8.230 nan 0.000 0.432 225 H N -1.159 117.906 119.070 -0.007 0.000 2.290 225 H HA -0.168 4.388 4.556 0.000 0.000 0.298 225 H C 1.995 177.320 175.328 -0.006 0.000 1.087 225 H CA 2.577 58.620 56.048 -0.008 0.000 1.291 225 H CB -0.319 29.439 29.762 -0.007 0.000 1.369 225 H HN 0.405 nan 8.280 nan 0.000 0.492 226 T N -0.676 113.909 114.554 0.053 0.000 2.746 226 T HA -0.118 4.233 4.350 0.000 0.000 0.267 226 T C 2.195 176.865 174.700 -0.050 0.000 1.039 226 T CA 1.158 63.254 62.100 -0.007 0.000 1.142 226 T CB -0.916 67.981 68.868 0.049 0.000 0.866 226 T HN 0.639 nan 8.240 nan 0.000 0.444 227 G N 1.497 110.281 108.800 -0.028 0.000 2.440 227 G HA2 -0.153 3.807 3.960 0.000 0.000 0.218 227 G HA3 -0.153 3.807 3.960 0.000 0.000 0.218 227 G C 1.476 176.344 174.900 -0.053 0.000 1.154 227 G CA 0.511 45.594 45.100 -0.028 0.000 0.767 227 G HN 0.450 nan 8.290 nan 0.000 0.552 228 L N 0.079 121.249 121.223 -0.089 0.000 2.131 228 L HA -0.007 4.333 4.340 0.000 0.000 0.210 228 L C 1.813 178.608 176.870 -0.125 0.000 1.092 228 L CA 0.399 55.172 54.840 -0.111 0.000 0.759 228 L CB -0.413 41.562 42.059 -0.141 0.000 0.903 228 L HN 0.244 nan 8.230 nan 0.000 0.435 232 K N 1.377 121.771 120.400 -0.009 0.000 2.044 232 K HA -0.252 4.068 4.320 0.000 0.000 0.210 232 K C 2.306 178.943 176.600 0.062 0.000 1.049 232 K CA 2.473 58.762 56.287 0.003 0.000 0.927 232 K CB -0.093 32.384 32.500 -0.038 0.000 0.713 232 K HN 0.267 nan 8.250 nan 0.000 0.443 233 Q N -0.449 119.373 119.800 0.037 0.000 2.119 233 Q HA -0.103 4.237 4.340 0.000 0.000 0.201 233 Q C 1.983 178.015 176.000 0.054 0.000 0.972 233 Q CA 1.367 57.195 55.803 0.042 0.000 0.847 233 Q CB -0.338 28.413 28.738 0.021 0.000 0.903 233 Q HN 0.300 nan 8.270 nan 0.000 0.433 234 A N 0.612 123.465 122.820 0.056 0.000 1.933 234 A HA -0.193 4.128 4.320 0.000 0.000 0.218 234 A C 1.956 179.578 177.584 0.064 0.000 1.175 234 A CA 1.269 53.334 52.037 0.048 0.000 0.628 234 A CB -1.001 18.024 19.000 0.042 0.000 0.814 234 A HN 0.582 nan 8.150 nan 0.000 0.444 235 Y N 0.932 121.217 120.300 -0.025 0.000 2.274 235 Y HA -0.176 4.374 4.550 0.000 0.000 0.290 235 Y C 2.230 178.115 175.900 -0.026 0.000 1.145 235 Y CA 1.940 60.021 58.100 -0.032 0.000 1.203 235 Y CB 0.055 38.493 38.460 -0.037 0.000 0.984 235 Y HN 0.349 nan 8.280 nan 0.000 0.533 236 E N -0.567 119.685 120.200 0.086 0.000 2.265 236 E HA -0.146 4.204 4.350 0.000 0.000 0.196 236 E C 2.317 178.913 176.600 -0.008 0.000 0.996 236 E CA 1.005 57.430 56.400 0.041 0.000 0.832 236 E CB -0.631 29.116 29.700 0.077 0.000 0.756 236 E HN 0.619 nan 8.360 nan 0.000 0.491 237 G N 1.084 109.866 108.800 -0.028 0.000 2.534 237 G HA2 -0.108 3.853 3.960 0.000 0.000 0.217 237 G HA3 -0.108 3.853 3.960 0.000 0.000 0.217 237 G C 1.676 176.525 174.900 -0.086 0.000 1.128 237 G CA 1.008 46.086 45.100 -0.037 0.000 0.784 237 G HN 0.309 nan 8.290 nan 0.000 0.542 238 V N -2.492 117.313 119.914 -0.182 0.000 3.379 238 V HA 0.310 4.430 4.120 0.000 0.000 0.249 238 V C 2.416 178.348 176.094 -0.270 0.000 1.184 238 V CA 0.080 62.240 62.300 -0.233 0.000 1.106 238 V CB -0.332 31.308 31.823 -0.305 0.000 0.826 238 V HN 0.227 nan 8.190 nan 0.000 0.465 239 I N 1.191 121.550 120.570 -0.352 0.000 2.185 239 I HA -0.299 3.871 4.170 0.000 0.000 0.246 239 I C 2.268 178.174 176.117 -0.352 0.000 1.088 239 I CA 2.467 63.538 61.300 -0.382 0.000 1.347 239 I CB -0.415 37.348 38.000 -0.395 0.000 1.041 239 I HN 0.432 nan 8.210 nan 0.000 0.415 240 H N -0.690 118.325 119.070 -0.092 0.000 2.549 240 H HA 0.084 4.641 4.556 0.001 0.000 0.279 240 H C 0.839 176.138 175.328 -0.049 0.000 1.018 240 H CA -0.012 56.002 56.048 -0.055 0.000 1.175 240 H CB 0.072 29.811 29.762 -0.038 0.000 1.485 240 H HN 0.295 nan 8.280 nan 0.000 0.543 241 T N -1.920 112.640 114.554 0.010 0.000 2.868 241 T HA 0.090 4.440 4.350 0.000 0.000 0.292 241 T C 1.279 175.983 174.700 0.007 0.000 1.028 241 T CA -0.713 61.387 62.100 -0.000 0.000 1.059 241 T CB 1.567 70.409 68.868 -0.044 0.000 0.991 241 T HN 0.221 nan 8.240 nan 0.000 0.531 242 K N 0.627 121.041 120.400 0.023 0.000 2.155 242 K HA -0.071 4.249 4.320 0.000 0.000 0.203 242 K C 1.630 178.268 176.600 0.063 0.000 1.052 242 K CA 1.091 57.402 56.287 0.039 0.000 0.948 242 K CB -0.101 32.423 32.500 0.041 0.000 0.728 242 K HN 0.577 nan 8.250 nan 0.000 0.448 243 D N 0.846 121.283 120.400 0.061 0.000 2.123 243 D HA -0.168 4.472 4.640 0.000 0.000 0.196 243 D C 1.840 178.200 176.300 0.100 0.000 0.992 243 D CA 0.987 55.066 54.000 0.130 0.000 0.833 243 D CB -0.076 40.716 40.800 -0.013 0.000 0.954 243 D HN 0.153 nan 8.370 nan 0.000 0.455 244 R N 0.477 120.968 120.500 -0.014 0.000 2.096 244 R HA -0.092 4.249 4.340 0.000 0.000 0.235 244 R C 2.325 178.643 176.300 0.031 0.000 1.127 244 R CA 0.815 56.895 56.100 -0.033 0.000 0.968 244 R CB -0.286 29.953 30.300 -0.101 0.000 0.861 244 R HN 0.198 nan 8.270 nan 0.000 0.440 245 L N 0.486 121.731 121.223 0.038 0.000 2.056 245 L HA -0.154 4.186 4.340 0.000 0.000 0.207 245 L C 2.591 179.508 176.870 0.078 0.000 1.078 245 L CA 1.531 56.398 54.840 0.045 0.000 0.749 245 L CB -0.530 41.551 42.059 0.036 0.000 0.901 245 L HN 0.273 nan 8.230 nan 0.000 0.433 246 E N 0.815 121.085 120.200 0.116 0.000 2.085 246 E HA -0.173 4.177 4.350 0.000 0.000 0.194 246 E C 2.095 178.778 176.600 0.138 0.000 0.994 246 E CA 1.585 58.051 56.400 0.110 0.000 0.801 246 E CB -0.433 29.337 29.700 0.116 0.000 0.743 246 E HN 0.327 nan 8.360 nan 0.000 0.453 247 G N 0.750 109.720 108.800 0.283 0.000 2.440 247 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 247 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 247 G C 1.624 176.625 174.900 0.169 0.000 1.154 247 G CA 1.067 46.339 45.100 0.286 0.000 0.767 247 G HN 0.316 nan 8.290 nan 0.000 0.552 248 L N -0.327 120.962 121.223 0.110 0.000 2.056 248 L HA -0.096 4.244 4.340 0.000 0.000 0.207 248 L C 2.978 179.932 176.870 0.139 0.000 1.078 248 L CA 1.519 56.413 54.840 0.091 0.000 0.749 248 L CB -0.458 41.627 42.059 0.042 0.000 0.901 248 L HN 0.292 nan 8.230 nan 0.000 0.433 249 Q N -0.062 119.798 119.800 0.100 0.000 2.119 249 Q HA -0.177 4.163 4.340 0.000 0.000 0.201 249 Q C 2.299 178.346 176.000 0.078 0.000 0.972 249 Q CA 1.410 57.261 55.803 0.079 0.000 0.847 249 Q CB 0.004 28.770 28.738 0.047 0.000 0.903 249 Q HN 0.513 nan 8.270 nan 0.000 0.433 250 A N 0.231 123.097 122.820 0.076 0.000 1.902 250 A HA -0.195 4.125 4.320 0.000 0.000 0.217 250 A C 1.806 179.441 177.584 0.086 0.000 1.181 250 A CA 1.200 53.264 52.037 0.045 0.000 0.623 250 A CB -0.906 18.095 19.000 0.003 0.000 0.818 250 A HN 0.597 nan 8.150 nan 0.000 0.443 251 F N 0.457 120.411 119.950 0.007 0.000 2.186 251 F HA -0.102 4.426 4.527 0.001 0.000 0.299 251 F C 2.215 178.019 175.800 0.007 0.000 1.090 251 F CA 2.089 60.096 58.000 0.012 0.000 1.307 251 F CB -0.008 39.007 39.000 0.024 0.000 1.019 251 F HN 0.162 nan 8.300 nan 0.000 0.489 252 K N 0.516 121.022 120.400 0.177 0.000 2.057 252 K HA -0.162 4.158 4.320 0.000 0.000 0.206 252 K C 1.475 178.058 176.600 -0.028 0.000 1.050 252 K CA 1.783 58.116 56.287 0.076 0.000 0.935 252 K CB -0.196 32.364 32.500 0.100 0.000 0.715 252 K HN 0.381 nan 8.250 nan 0.000 0.439 253 E N 0.551 120.739 120.200 -0.019 0.000 2.489 253 E HA 0.001 4.351 4.350 0.000 0.000 0.193 253 E C -0.618 175.940 176.600 -0.070 0.000 1.057 253 E CA -0.027 56.350 56.400 -0.037 0.000 0.866 253 E CB 0.264 29.954 29.700 -0.017 0.000 0.916 253 E HN 0.173 nan 8.360 nan 0.000 0.500 254 K N 1.168 121.495 120.400 -0.122 0.000 3.156 254 K HA -0.258 4.062 4.320 0.000 0.000 0.266 254 K C -0.176 176.374 176.600 -0.083 0.000 0.966 254 K CA 0.686 56.886 56.287 -0.145 0.000 0.719 254 K CB -1.547 30.864 32.500 -0.148 0.000 1.333 254 K HN 0.312 nan 8.250 nan 0.000 0.468 255 R N -2.075 118.389 120.500 -0.059 0.000 2.905 255 R HA 0.511 4.851 4.340 0.000 0.000 0.260 255 R C -0.736 175.539 176.300 -0.042 0.000 1.086 255 R CA -1.065 55.007 56.100 -0.045 0.000 0.978 255 R CB 0.863 31.138 30.300 -0.041 0.000 1.215 255 R HN -0.114 nan 8.270 nan 0.000 0.480 256 T N 3.124 117.649 114.554 -0.048 0.000 2.851 256 T HA 0.259 4.610 4.350 0.000 0.000 0.298 256 T C -1.841 172.786 174.700 -0.122 0.000 0.977 256 T CA -0.823 61.240 62.100 -0.063 0.000 1.126 256 T CB 0.812 69.650 68.868 -0.050 0.000 0.916 256 T HN 0.472 nan 8.240 nan 0.000 0.529 260 K N 0.611 121.103 120.400 0.153 0.000 2.402 260 K HA 0.371 4.692 4.320 0.000 0.000 0.204 260 K C 0.811 177.438 176.600 0.045 0.000 1.056 260 K CA 0.523 56.856 56.287 0.076 0.000 1.069 260 K CB 1.273 33.813 32.500 0.065 0.000 0.888 260 K HN 1.059 nan 8.250 nan 0.000 0.546 261 G N 3.124 111.944 108.800 0.034 0.000 2.291 261 G HA2 -0.270 3.691 3.960 0.000 0.000 0.271 261 G HA3 -0.270 3.691 3.960 0.000 0.000 0.271 261 G C -0.293 174.610 174.900 0.005 0.000 1.099 261 G CA 0.852 45.952 45.100 -0.000 0.000 0.919 261 G HN 0.480 nan 8.290 nan 0.000 0.496 262 E N 0.000 120.207 120.200 0.011 0.000 2.725 262 E HA 0.000 4.350 4.350 0.000 0.000 0.291 262 E CA 0.000 56.406 56.400 0.011 0.000 0.976 262 E CB 0.000 29.712 29.700 0.020 0.000 0.812 262 E HN 0.000 nan 8.360 nan 0.000 0.440