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 2exx_1_B DATA FIRST_RESID 4 DATA SEQUENCE KKLVVVFGGT GAQGGSVART LLEDGTFKVR VVTRNPRKKA AKELRLQGAE DATA SEQUENCE VVQGDQDDQV IMELALNGAY ATFIVTNYWE SCSQEQEVKQ GKLLADLARR DATA SEQUENCE LGLHYVVYSG LENIKKLTAG RLAAAHFDGK GEVEEYFRDI GVPMTSVRLP DATA SEQUENCE CYFENLLSHF LPQKAPDGKS YLXXXXXXXV PMDGMSVSDL GPVVLSLLKM DATA SEQUENCE PEKYVGQNIG LSTCRHTAEE YAALLTKHTR KVVHDAKMTP EDYEKXXXXX DATA SEQUENCE XXDLANMFRF YALRPDRDIE LTLRLNPKAL TLDQWLEQHK GDF 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.627 176.600 0.045 0.000 0.988 4 K CA 0.000 56.288 56.287 0.001 0.000 0.838 4 K CB 0.000 32.509 32.500 0.016 0.000 1.064 5 K N 1.551 121.987 120.400 0.060 0.000 2.270 5 K HA 0.244 4.564 4.320 0.000 0.000 0.276 5 K C -0.277 176.459 176.600 0.227 0.000 1.023 5 K CA -0.670 55.676 56.287 0.098 0.000 0.955 5 K CB 0.471 32.885 32.500 -0.143 0.000 0.975 5 K HN 0.272 nan 8.250 nan 0.000 0.471 6 L N 3.438 124.785 121.223 0.207 0.000 2.312 6 L HA 0.353 4.693 4.340 0.000 0.000 0.281 6 L C -0.989 175.983 176.870 0.170 0.000 1.070 6 L CA -0.298 54.645 54.840 0.172 0.000 0.805 6 L CB 1.584 43.715 42.059 0.121 0.000 1.174 6 L HN 0.404 nan 8.230 nan 0.000 0.434 7 V N 6.540 126.512 119.914 0.095 0.000 2.483 7 V HA 0.538 4.658 4.120 0.000 0.000 0.297 7 V C -0.923 175.183 176.094 0.019 0.000 1.027 7 V CA -0.513 61.803 62.300 0.027 0.000 0.855 7 V CB 1.980 33.745 31.823 -0.098 0.000 0.995 7 V HN 0.571 nan 8.190 nan 0.000 0.424 8 V N 7.300 127.223 119.914 0.016 0.000 2.432 8 V HA 0.439 4.559 4.120 0.000 0.000 0.275 8 V C -0.007 176.066 176.094 -0.035 0.000 1.043 8 V CA -0.365 61.899 62.300 -0.060 0.000 0.925 8 V CB 1.499 33.258 31.823 -0.106 0.000 0.985 8 V HN 0.675 nan 8.190 nan 0.000 0.466 9 V N 5.985 125.847 119.914 -0.088 0.000 2.326 9 V HA 0.427 4.547 4.120 0.000 0.000 0.281 9 V C -0.272 175.792 176.094 -0.050 0.000 1.015 9 V CA -0.482 61.842 62.300 0.040 0.000 0.823 9 V CB 0.867 32.723 31.823 0.055 0.000 1.009 9 V HN 0.624 nan 8.190 nan 0.000 0.436 10 F N 2.265 122.262 119.950 0.077 0.000 2.410 10 F HA 0.550 5.077 4.527 0.000 0.000 0.334 10 F C 1.514 177.343 175.800 0.049 0.000 1.134 10 F CA 1.091 59.108 58.000 0.029 0.000 1.227 10 F CB 1.055 40.036 39.000 -0.030 0.000 1.194 10 F HN 0.725 nan 8.300 nan 0.000 0.571 11 G N 1.567 110.484 108.800 0.196 0.000 2.198 11 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 11 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 11 G C 1.182 176.140 174.900 0.096 0.000 1.025 11 G CA 0.340 45.516 45.100 0.128 0.000 0.769 11 G HN 1.237 nan 8.290 nan 0.000 0.507 12 G N -1.177 107.660 108.800 0.062 0.000 2.498 12 G HA2 0.036 3.996 3.960 0.000 0.000 0.219 12 G HA3 0.036 3.996 3.960 0.000 0.000 0.219 12 G C 1.419 176.334 174.900 0.024 0.000 1.119 12 G CA 1.989 47.109 45.100 0.033 0.000 0.766 12 G HN 0.623 nan 8.290 nan 0.000 0.552 13 T N -0.095 114.476 114.554 0.028 0.000 3.067 13 T HA 0.295 4.645 4.350 0.000 0.000 0.257 13 T C 1.488 176.204 174.700 0.026 0.000 1.105 13 T CA 0.634 62.747 62.100 0.022 0.000 1.104 13 T CB -0.093 68.788 68.868 0.021 0.000 0.925 13 T HN 0.323 nan 8.240 nan 0.000 0.498 14 G N -0.506 108.316 108.800 0.037 0.000 2.537 14 G HA2 0.551 4.511 3.960 0.000 0.000 0.297 14 G HA3 0.551 4.511 3.960 0.000 0.000 0.297 14 G C 1.220 176.135 174.900 0.025 0.000 1.310 14 G CA 0.048 45.170 45.100 0.037 0.000 1.027 14 G HN 0.206 nan 8.290 nan 0.000 0.505 15 A N -0.825 122.005 122.820 0.017 0.000 1.858 15 A HA -0.100 4.220 4.320 0.000 0.000 0.216 15 A C 2.284 179.844 177.584 -0.039 0.000 1.190 15 A CA 2.133 54.157 52.037 -0.022 0.000 0.617 15 A CB -0.791 18.181 19.000 -0.045 0.000 0.827 15 A HN 0.702 nan 8.150 nan 0.000 0.443 16 Q N -0.908 118.897 119.800 0.007 0.000 2.002 16 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 16 Q C 2.281 178.320 176.000 0.065 0.000 0.988 16 Q CA 1.436 57.268 55.803 0.049 0.000 0.843 16 Q CB -0.554 28.302 28.738 0.196 0.000 0.908 16 Q HN 0.669 nan 8.270 nan 0.000 0.420 17 G N 0.230 109.102 108.800 0.121 0.000 2.422 17 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 17 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 17 G C 1.362 176.276 174.900 0.024 0.000 1.146 17 G CA 0.771 45.943 45.100 0.120 0.000 0.769 17 G HN 0.477 nan 8.290 nan 0.000 0.547 18 G N 0.419 109.226 108.800 0.011 0.000 2.422 18 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 18 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 18 G C 2.078 176.957 174.900 -0.035 0.000 1.146 18 G CA 1.586 46.681 45.100 -0.009 0.000 0.769 18 G HN 0.507 nan 8.290 nan 0.000 0.547 19 S N -0.257 115.409 115.700 -0.057 0.000 2.370 19 S HA -0.130 4.340 4.470 0.000 0.000 0.226 19 S C 2.487 177.025 174.600 -0.103 0.000 1.033 19 S CA 1.722 59.874 58.200 -0.081 0.000 1.011 19 S CB -0.296 62.835 63.200 -0.116 0.000 0.852 19 S HN 0.128 nan 8.310 nan 0.000 0.457 20 V N 2.038 121.858 119.914 -0.157 0.000 2.358 20 V HA -0.061 4.059 4.120 0.000 0.000 0.246 20 V C 2.884 178.915 176.094 -0.105 0.000 1.047 20 V CA 1.610 63.783 62.300 -0.211 0.000 1.035 20 V CB -1.407 30.159 31.823 -0.427 0.000 0.658 20 V HN 0.616 nan 8.190 nan 0.000 0.452 21 A N 0.142 122.925 122.820 -0.063 0.000 1.858 21 A HA -0.230 4.090 4.320 0.000 0.000 0.216 21 A C 2.394 179.971 177.584 -0.012 0.000 1.190 21 A CA 1.919 53.942 52.037 -0.024 0.000 0.617 21 A CB -0.521 18.472 19.000 -0.013 0.000 0.827 21 A HN 0.477 nan 8.150 nan 0.000 0.443 22 R N -1.043 119.447 120.500 -0.017 0.000 2.083 22 R HA -0.099 4.241 4.340 0.000 0.000 0.237 22 R C 2.374 178.672 176.300 -0.003 0.000 1.137 22 R CA 1.868 57.964 56.100 -0.007 0.000 0.951 22 R CB -0.825 29.470 30.300 -0.009 0.000 0.851 22 R HN 0.556 nan 8.270 nan 0.000 0.434 23 T N 1.574 116.120 114.554 -0.014 0.000 2.635 23 T HA -0.154 4.196 4.350 0.000 0.000 0.267 23 T C 1.745 176.457 174.700 0.020 0.000 1.040 23 T CA 1.269 63.366 62.100 -0.005 0.000 1.156 23 T CB -0.240 68.614 68.868 -0.024 0.000 0.863 23 T HN 0.001 nan 8.240 nan 0.000 0.430 24 L N 0.622 121.864 121.223 0.032 0.000 2.042 24 L HA -0.026 4.315 4.340 0.000 0.000 0.210 24 L C 2.412 179.324 176.870 0.070 0.000 1.076 24 L CA 1.429 56.321 54.840 0.087 0.000 0.749 24 L CB -0.966 41.158 42.059 0.107 0.000 0.893 24 L HN 0.274 nan 8.230 nan 0.000 0.432 25 L N -0.863 120.385 121.223 0.042 0.000 2.046 25 L HA -0.208 4.132 4.340 0.000 0.000 0.208 25 L C 2.592 179.474 176.870 0.021 0.000 1.077 25 L CA 1.388 56.247 54.840 0.031 0.000 0.747 25 L CB -0.550 41.521 42.059 0.019 0.000 0.896 25 L HN 0.405 nan 8.230 nan 0.000 0.432 26 E N 0.232 120.442 120.200 0.017 0.000 2.208 26 E HA -0.251 4.099 4.350 0.000 0.000 0.193 26 E C 1.432 178.037 176.600 0.009 0.000 0.988 26 E CA 1.444 57.850 56.400 0.010 0.000 0.828 26 E CB 0.189 29.894 29.700 0.008 0.000 0.763 26 E HN 0.514 nan 8.360 nan 0.000 0.478 27 D N -1.235 119.174 120.400 0.016 0.000 2.162 27 D HA -0.026 4.614 4.640 0.000 0.000 0.205 27 D C 1.395 177.687 176.300 -0.012 0.000 0.964 27 D CA 2.229 56.234 54.000 0.008 0.000 0.847 27 D CB -0.023 40.795 40.800 0.030 0.000 0.988 27 D HN 0.288 nan 8.370 nan 0.000 0.480 28 G N -0.862 107.938 108.800 -0.001 0.000 2.205 28 G HA2 -0.388 3.572 3.960 0.000 0.000 0.261 28 G HA3 -0.388 3.572 3.960 0.000 0.000 0.261 28 G C 1.370 176.228 174.900 -0.070 0.000 0.980 28 G CA 1.478 46.566 45.100 -0.019 0.000 0.632 28 G HN 0.513 nan 8.290 nan 0.000 0.533 29 T N -1.966 112.499 114.554 -0.148 0.000 2.821 29 T HA 0.314 4.664 4.350 0.000 0.000 0.267 29 T C 1.010 175.448 174.700 -0.437 0.000 1.046 29 T CA 1.328 63.215 62.100 -0.355 0.000 1.139 29 T CB -0.082 68.449 68.868 -0.562 0.000 0.871 29 T HN 0.395 nan 8.240 nan 0.000 0.454 30 F N 2.248 122.198 119.950 -0.000 0.000 2.507 30 F HA 0.558 5.085 4.527 0.000 0.000 0.327 30 F C 0.352 176.159 175.800 0.012 0.000 1.068 30 F CA -1.705 56.300 58.000 0.008 0.000 0.965 30 F CB 1.616 40.643 39.000 0.046 0.000 1.192 30 F HN 0.041 nan 8.300 nan 0.000 0.476 31 K N 0.562 121.098 120.400 0.227 0.000 2.098 31 K HA 0.817 5.137 4.320 0.000 0.000 0.258 31 K C -1.449 175.224 176.600 0.122 0.000 0.973 31 K CA -0.769 55.594 56.287 0.127 0.000 0.898 31 K CB 1.696 34.247 32.500 0.085 0.000 1.057 31 K HN 0.379 nan 8.250 nan 0.000 0.447 32 V N 1.792 121.751 119.914 0.075 0.000 2.555 32 V HA 0.455 4.575 4.120 0.000 0.000 0.302 32 V C -0.442 175.661 176.094 0.014 0.000 1.038 32 V CA -0.939 61.389 62.300 0.046 0.000 0.887 32 V CB 1.459 33.305 31.823 0.038 0.000 0.991 32 V HN 0.835 nan 8.190 nan 0.000 0.434 33 R N 2.892 123.385 120.500 -0.011 0.000 2.439 33 R HA 0.758 5.098 4.340 0.000 0.000 0.310 33 R C -1.907 174.338 176.300 -0.093 0.000 0.955 33 R CA -0.351 55.722 56.100 -0.045 0.000 0.853 33 R CB 1.954 32.224 30.300 -0.051 0.000 1.171 33 R HN 0.560 nan 8.270 nan 0.000 0.449 34 V N 4.907 124.768 119.914 -0.088 0.000 2.513 34 V HA 0.402 4.522 4.120 0.000 0.000 0.299 34 V C -0.385 175.628 176.094 -0.135 0.000 1.035 34 V CA -0.793 61.442 62.300 -0.108 0.000 0.889 34 V CB 1.980 33.772 31.823 -0.051 0.000 0.988 34 V HN 0.508 nan 8.190 nan 0.000 0.440 35 V N 3.835 123.632 119.914 -0.195 0.000 2.347 35 V HA 0.499 4.619 4.120 0.000 0.000 0.280 35 V C 0.183 176.249 176.094 -0.046 0.000 1.021 35 V CA -0.133 62.075 62.300 -0.154 0.000 0.847 35 V CB 1.600 33.255 31.823 -0.280 0.000 0.990 35 V HN 0.980 nan 8.190 nan 0.000 0.444 36 T N 5.403 119.946 114.554 -0.017 0.000 2.863 36 T HA 0.366 4.716 4.350 0.000 0.000 0.285 36 T C 1.091 175.802 174.700 0.019 0.000 1.009 36 T CA -0.830 61.275 62.100 0.008 0.000 0.989 36 T CB 1.932 70.802 68.868 0.003 0.000 1.004 36 T HN 0.699 nan 8.240 nan 0.000 0.455 37 R N 2.449 122.965 120.500 0.028 0.000 2.070 37 R HA -0.027 4.313 4.340 0.000 0.000 0.233 37 R C 0.062 176.373 176.300 0.019 0.000 1.137 37 R CA 1.160 57.276 56.100 0.027 0.000 0.945 37 R CB -0.822 29.494 30.300 0.028 0.000 0.845 37 R HN 0.451 nan 8.270 nan 0.000 0.430 38 N N 2.384 121.094 118.700 0.017 0.000 2.589 38 N HA 0.195 4.935 4.740 0.000 0.000 0.232 38 N C -2.135 173.381 175.510 0.009 0.000 1.015 38 N CA -1.511 51.547 53.050 0.013 0.000 0.931 38 N CB 1.557 40.052 38.487 0.013 0.000 1.150 38 N HN -0.049 nan 8.380 nan 0.000 0.512 39 P HA -0.107 nan 4.420 nan 0.000 0.202 39 P C 0.690 177.992 177.300 0.004 0.000 1.121 39 P CA 1.167 64.269 63.100 0.004 0.000 0.939 39 P CB 0.333 32.036 31.700 0.004 0.000 0.761 40 R N 0.278 120.780 120.500 0.004 0.000 3.298 40 R HA 0.101 4.441 4.340 0.000 0.000 0.249 40 R C 0.723 177.026 176.300 0.005 0.000 1.563 40 R CA 0.020 56.123 56.100 0.004 0.000 1.378 40 R CB -1.524 28.778 30.300 0.004 0.000 1.250 40 R HN 0.391 nan 8.270 nan 0.000 0.580 41 K N 0.634 121.037 120.400 0.006 0.000 2.107 41 K HA 0.072 4.392 4.320 0.000 0.000 0.251 41 K C 1.211 177.814 176.600 0.006 0.000 1.012 41 K CA -0.637 55.654 56.287 0.007 0.000 0.920 41 K CB 0.923 33.428 32.500 0.009 0.000 1.033 41 K HN -0.255 nan 8.250 nan 0.000 0.478 42 K N 1.769 122.173 120.400 0.007 0.000 2.020 42 K HA -0.207 4.113 4.320 0.000 0.000 0.212 42 K C 1.736 178.339 176.600 0.006 0.000 1.050 42 K CA 2.154 58.445 56.287 0.006 0.000 0.929 42 K CB -0.662 31.842 32.500 0.007 0.000 0.714 42 K HN 0.704 nan 8.250 nan 0.000 0.443 43 A N 0.731 123.555 122.820 0.007 0.000 1.902 43 A HA -0.096 4.224 4.320 0.000 0.000 0.217 43 A C 2.384 179.971 177.584 0.005 0.000 1.181 43 A CA 2.270 54.311 52.037 0.007 0.000 0.623 43 A CB -0.669 18.336 19.000 0.009 0.000 0.818 43 A HN 0.464 nan 8.150 nan 0.000 0.443 44 A N 1.009 123.831 122.820 0.004 0.000 1.855 44 A HA -0.156 4.164 4.320 0.000 0.000 0.215 44 A C 2.079 179.664 177.584 0.001 0.000 1.191 44 A CA 1.832 53.870 52.037 0.002 0.000 0.613 44 A CB -0.544 18.457 19.000 0.002 0.000 0.829 44 A HN 0.667 nan 8.150 nan 0.000 0.442 45 K N -0.486 119.915 120.400 0.002 0.000 2.362 45 K HA -0.118 4.202 4.320 0.000 0.000 0.200 45 K C 1.567 178.168 176.600 0.002 0.000 1.046 45 K CA 1.522 57.810 56.287 0.002 0.000 0.952 45 K CB -0.083 32.419 32.500 0.002 0.000 0.753 45 K HN 0.372 nan 8.250 nan 0.000 0.466 46 E N 1.797 121.998 120.200 0.002 0.000 2.072 46 E HA -0.033 4.317 4.350 0.000 0.000 0.190 46 E C 1.904 178.506 176.600 0.002 0.000 0.982 46 E CA 0.894 57.295 56.400 0.003 0.000 0.803 46 E CB -0.153 29.549 29.700 0.003 0.000 0.755 46 E HN 0.314 nan 8.360 nan 0.000 0.453 47 L N -0.015 121.208 121.223 0.001 0.000 2.141 47 L HA -0.114 4.226 4.340 0.000 0.000 0.209 47 L C 2.516 179.387 176.870 0.001 0.000 1.094 47 L CA 1.093 55.934 54.840 0.001 0.000 0.763 47 L CB -0.273 41.785 42.059 -0.001 0.000 0.908 47 L HN 0.096 nan 8.230 nan 0.000 0.437 48 R N -0.129 120.371 120.500 0.000 0.000 2.092 48 R HA -0.098 4.242 4.340 0.000 0.000 0.231 48 R C 2.228 178.529 176.300 0.002 0.000 1.119 48 R CA 1.027 57.127 56.100 0.001 0.000 0.970 48 R CB -0.232 30.068 30.300 0.000 0.000 0.864 48 R HN 0.325 nan 8.270 nan 0.000 0.440 49 L N 0.385 121.609 121.223 0.002 0.000 2.217 49 L HA -0.136 4.204 4.340 0.000 0.000 0.211 49 L C 1.791 178.663 176.870 0.003 0.000 1.107 49 L CA 1.164 56.005 54.840 0.002 0.000 0.783 49 L CB -0.110 41.951 42.059 0.002 0.000 0.919 49 L HN 0.212 nan 8.230 nan 0.000 0.442 50 Q N -0.655 119.147 119.800 0.003 0.000 2.403 50 Q HA 0.115 4.455 4.340 0.000 0.000 0.203 50 Q C 1.290 177.293 176.000 0.006 0.000 0.932 50 Q CA 0.556 56.361 55.803 0.004 0.000 0.945 50 Q CB 0.671 29.411 28.738 0.004 0.000 1.045 50 Q HN 0.544 nan 8.270 nan 0.000 0.511 51 G N -0.214 108.590 108.800 0.006 0.000 2.192 51 G HA2 -0.195 3.765 3.960 0.000 0.000 0.193 51 G HA3 -0.195 3.765 3.960 0.000 0.000 0.193 51 G C 0.119 175.026 174.900 0.011 0.000 0.999 51 G CA -0.238 44.868 45.100 0.009 0.000 0.659 51 G HN 0.446 nan 8.290 nan 0.000 0.503 52 A N 0.177 123.002 122.820 0.008 0.000 2.316 52 A HA 0.704 5.024 4.320 0.000 0.000 0.284 52 A C 0.236 177.821 177.584 0.001 0.000 1.115 52 A CA 0.253 52.294 52.037 0.006 0.000 0.812 52 A CB 0.705 19.706 19.000 0.001 0.000 1.064 52 A HN 0.497 nan 8.150 nan 0.000 0.489 53 E N 1.730 121.929 120.200 -0.002 0.000 2.167 53 E HA 0.469 4.819 4.350 0.000 0.000 0.284 53 E C -1.166 175.423 176.600 -0.018 0.000 1.016 53 E CA -0.386 56.010 56.400 -0.006 0.000 0.817 53 E CB 0.874 30.573 29.700 -0.003 0.000 1.080 53 E HN 0.398 nan 8.360 nan 0.000 0.397 54 V N 4.765 124.669 119.914 -0.017 0.000 2.532 54 V HA 0.391 4.511 4.120 0.000 0.000 0.295 54 V C -0.224 175.855 176.094 -0.026 0.000 1.041 54 V CA -0.639 61.647 62.300 -0.024 0.000 0.926 54 V CB 1.715 33.529 31.823 -0.015 0.000 0.992 54 V HN 0.495 nan 8.190 nan 0.000 0.457 55 V N 4.246 124.137 119.914 -0.038 0.000 2.760 55 V HA 0.435 4.555 4.120 0.000 0.000 0.309 55 V C -0.787 175.291 176.094 -0.027 0.000 1.077 55 V CA -0.821 61.459 62.300 -0.034 0.000 0.910 55 V CB 2.339 34.131 31.823 -0.051 0.000 1.008 55 V HN 0.937 nan 8.190 nan 0.000 0.424 56 Q N 3.262 123.056 119.800 -0.010 0.000 2.296 56 Q HA 0.817 5.157 4.340 0.000 0.000 0.257 56 Q C -0.038 175.970 176.000 0.013 0.000 0.942 56 Q CA -0.284 55.520 55.803 0.002 0.000 0.939 56 Q CB 1.573 30.314 28.738 0.005 0.000 1.198 56 Q HN 1.041 nan 8.270 nan 0.000 0.429 57 G N 2.475 111.290 108.800 0.025 0.000 2.335 57 G HA2 0.428 4.388 3.960 0.000 0.000 0.291 57 G HA3 0.428 4.388 3.960 0.000 0.000 0.291 57 G C -1.877 173.066 174.900 0.072 0.000 1.261 57 G CA -0.524 44.605 45.100 0.047 0.000 0.871 57 G HN 0.625 nan 8.290 nan 0.000 0.491 58 D N -0.964 119.495 120.400 0.098 0.000 2.523 58 D HA 0.457 5.097 4.640 0.000 0.000 0.236 58 D C 0.527 176.918 176.300 0.150 0.000 1.094 58 D CA -0.709 53.353 54.000 0.104 0.000 0.942 58 D CB 1.636 42.465 40.800 0.048 0.000 1.447 58 D HN 0.413 nan 8.370 nan 0.000 0.479 59 Q N -0.191 119.660 119.800 0.085 0.000 2.451 59 Q HA -0.045 4.295 4.340 0.000 0.000 0.206 59 Q C 0.694 176.609 176.000 -0.141 0.000 0.947 59 Q CA 0.648 56.392 55.803 -0.099 0.000 0.937 59 Q CB 0.413 29.037 28.738 -0.190 0.000 1.025 59 Q HN 0.515 nan 8.270 nan 0.000 0.511 60 D N 0.719 121.085 120.400 -0.057 0.000 2.259 60 D HA -0.114 4.526 4.640 0.000 0.000 0.216 60 D C 0.166 176.447 176.300 -0.031 0.000 0.961 60 D CA 0.295 54.261 54.000 -0.057 0.000 0.878 60 D CB 0.135 40.910 40.800 -0.041 0.000 1.009 60 D HN -0.040 nan 8.370 nan 0.000 0.490 61 D N 1.381 121.782 120.400 0.001 0.000 2.363 61 D HA -0.032 4.608 4.640 0.000 0.000 0.263 61 D C 1.134 177.446 176.300 0.021 0.000 1.258 61 D CA 0.222 54.230 54.000 0.014 0.000 0.907 61 D CB 1.302 42.120 40.800 0.031 0.000 1.107 61 D HN 0.240 nan 8.370 nan 0.000 0.495 62 Q N 2.155 121.958 119.800 0.005 0.000 2.170 62 Q HA -0.100 4.240 4.340 0.000 0.000 0.203 62 Q C 1.923 177.938 176.000 0.025 0.000 0.976 62 Q CA 0.848 56.655 55.803 0.006 0.000 0.858 62 Q CB 0.290 29.024 28.738 -0.008 0.000 0.907 62 Q HN 0.406 nan 8.270 nan 0.000 0.433 63 V N 0.772 120.701 119.914 0.025 0.000 2.379 63 V HA -0.210 3.910 4.120 0.000 0.000 0.245 63 V C 2.032 178.152 176.094 0.044 0.000 1.044 63 V CA 1.346 63.663 62.300 0.029 0.000 1.036 63 V CB -0.229 31.607 31.823 0.021 0.000 0.664 63 V HN 0.329 nan 8.190 nan 0.000 0.453 64 I N -0.905 119.698 120.570 0.055 0.000 2.252 64 I HA -0.285 3.885 4.170 0.000 0.000 0.245 64 I C 2.476 178.660 176.117 0.112 0.000 1.102 64 I CA 1.626 62.969 61.300 0.071 0.000 1.385 64 I CB -0.258 37.788 38.000 0.077 0.000 1.064 64 I HN 0.269 nan 8.210 nan 0.000 0.414 65 M N 0.068 119.758 119.600 0.150 0.000 2.082 65 M HA -0.298 4.182 4.480 0.000 0.000 0.258 65 M C 2.337 178.734 176.300 0.162 0.000 1.069 65 M CA 2.021 57.458 55.300 0.229 0.000 1.102 65 M CB -0.596 32.084 32.600 0.133 0.000 1.336 65 M HN 0.230 nan 8.290 nan 0.000 0.404 66 E N 0.839 121.095 120.200 0.094 0.000 2.110 66 E HA -0.197 4.153 4.350 0.000 0.000 0.193 66 E C 1.865 178.503 176.600 0.062 0.000 0.988 66 E CA 1.112 57.554 56.400 0.069 0.000 0.804 66 E CB -0.059 29.667 29.700 0.044 0.000 0.745 66 E HN 0.522 nan 8.360 nan 0.000 0.458 67 L N 0.072 121.329 121.223 0.056 0.000 2.131 67 L HA -0.022 4.318 4.340 0.000 0.000 0.206 67 L C 2.662 179.552 176.870 0.033 0.000 1.087 67 L CA 0.834 55.697 54.840 0.039 0.000 0.767 67 L CB -0.386 41.691 42.059 0.030 0.000 0.917 67 L HN 0.182 nan 8.230 nan 0.000 0.441 68 A N 0.072 122.915 122.820 0.038 0.000 1.930 68 A HA -0.074 4.246 4.320 0.000 0.000 0.217 68 A C 2.152 179.739 177.584 0.006 0.000 1.175 68 A CA 1.187 53.215 52.037 -0.014 0.000 0.627 68 A CB -0.502 18.444 19.000 -0.090 0.000 0.815 68 A HN 0.374 nan 8.150 nan 0.000 0.443 69 L N 0.114 121.382 121.223 0.075 0.000 2.554 69 L HA 0.019 4.359 4.340 0.000 0.000 0.226 69 L C 0.983 177.896 176.870 0.072 0.000 1.137 69 L CA -0.289 54.606 54.840 0.092 0.000 0.863 69 L CB -0.397 41.749 42.059 0.145 0.000 0.985 69 L HN 0.413 nan 8.230 nan 0.000 0.451 70 N N 1.201 119.935 118.700 0.057 0.000 2.412 70 N HA -0.073 4.667 4.740 0.000 0.000 0.258 70 N C 1.147 176.690 175.510 0.055 0.000 1.236 70 N CA 1.341 54.421 53.050 0.051 0.000 0.882 70 N CB 0.940 39.451 38.487 0.040 0.000 1.066 70 N HN 0.313 nan 8.380 nan 0.000 0.465 71 G N 1.721 110.559 108.800 0.063 0.000 2.189 71 G HA2 -0.278 3.682 3.960 0.000 0.000 0.267 71 G HA3 -0.278 3.682 3.960 0.000 0.000 0.267 71 G C 0.289 175.249 174.900 0.100 0.000 0.975 71 G CA 0.582 45.726 45.100 0.073 0.000 0.644 71 G HN 0.975 nan 8.290 nan 0.000 0.537 72 A N -0.849 122.033 122.820 0.103 0.000 2.386 72 A HA 0.626 4.946 4.320 0.000 0.000 0.248 72 A C 0.701 178.399 177.584 0.189 0.000 1.082 72 A CA 0.896 53.011 52.037 0.131 0.000 0.789 72 A CB 0.484 19.544 19.000 0.101 0.000 1.025 72 A HN 1.241 nan 8.150 nan 0.000 0.490 73 Y N 1.346 121.700 120.300 0.089 0.000 2.343 73 Y HA 0.461 5.011 4.550 0.000 0.000 0.294 73 Y C 0.748 176.726 175.900 0.130 0.000 1.122 73 Y CA 0.978 59.154 58.100 0.125 0.000 1.173 73 Y CB 0.014 38.556 38.460 0.136 0.000 1.077 73 Y HN 0.930 nan 8.280 nan 0.000 0.542 74 A N -0.853 121.965 122.820 -0.002 0.000 2.581 74 A HA 0.748 5.068 4.320 0.000 0.000 0.290 74 A C -1.051 176.539 177.584 0.010 0.000 1.119 74 A CA -0.107 51.875 52.037 -0.091 0.000 0.670 74 A CB 0.697 19.598 19.000 -0.165 0.000 1.280 74 A HN 0.155 nan 8.150 nan 0.000 0.425 75 T N -1.141 113.418 114.554 0.007 0.000 2.868 75 T HA 0.666 5.016 4.350 0.000 0.000 0.306 75 T C -1.237 173.530 174.700 0.111 0.000 1.224 75 T CA -0.324 61.836 62.100 0.100 0.000 1.012 75 T CB 1.412 70.395 68.868 0.192 0.000 1.221 75 T HN 1.326 nan 8.240 nan 0.000 0.499 76 F N 2.392 122.366 119.950 0.039 0.000 2.547 76 F HA 0.782 5.309 4.527 0.000 0.000 0.316 76 F C -1.373 174.471 175.800 0.073 0.000 1.121 76 F CA -1.185 56.814 58.000 -0.002 0.000 0.911 76 F CB 1.038 40.027 39.000 -0.017 0.000 1.179 76 F HN 0.797 nan 8.300 nan 0.000 0.443 77 I N 4.499 124.573 120.570 -0.828 0.000 2.752 77 I HA 0.746 4.916 4.170 0.000 0.000 0.295 77 I C -1.993 173.560 176.117 -0.940 0.000 1.219 77 I CA -1.070 59.841 61.300 -0.649 0.000 1.030 77 I CB 2.084 39.785 38.000 -0.498 0.000 1.259 77 I HN 0.328 nan 8.210 nan 0.000 0.423 78 V N 4.060 123.585 119.914 -0.647 0.000 2.495 78 V HA 0.333 4.453 4.120 0.000 0.000 0.298 78 V C 0.853 176.618 176.094 -0.548 0.000 1.031 78 V CA -0.263 61.689 62.300 -0.581 0.000 0.871 78 V CB 1.733 33.404 31.823 -0.254 0.000 0.988 78 V HN 0.953 nan 8.190 nan 0.000 0.432 79 T N 2.928 117.050 114.554 -0.720 0.000 3.148 79 T HA 0.032 4.382 4.350 0.000 0.000 0.253 79 T C 0.589 174.995 174.700 -0.490 0.000 1.134 79 T CA 0.152 61.893 62.100 -0.598 0.000 1.051 79 T CB -0.473 68.013 68.868 -0.638 0.000 0.959 79 T HN 0.761 nan 8.240 nan 0.000 0.525 80 N N 1.300 119.703 118.700 -0.496 0.000 2.441 80 N HA -0.157 4.583 4.740 0.000 0.000 0.292 80 N C 0.061 175.387 175.510 -0.306 0.000 1.378 80 N CA 0.243 53.137 53.050 -0.260 0.000 0.651 80 N CB -0.978 37.436 38.487 -0.121 0.000 0.926 80 N HN 0.431 nan 8.380 nan 0.000 0.517 81 Y N -1.051 119.047 120.300 -0.338 0.000 2.298 81 Y HA -0.194 4.356 4.550 0.000 0.000 0.287 81 Y C 1.947 177.428 175.900 -0.698 0.000 1.164 81 Y CA 1.644 59.375 58.100 -0.614 0.000 1.229 81 Y CB -0.173 37.738 38.460 -0.914 0.000 0.977 81 Y HN 0.627 nan 8.280 nan 0.000 0.538 82 W N -1.856 119.446 121.300 0.003 0.000 2.901 82 W HA 0.167 4.827 4.660 0.000 0.000 0.281 82 W C 1.452 177.946 176.519 -0.041 0.000 1.167 82 W CA -0.205 57.114 57.345 -0.044 0.000 1.506 82 W CB 0.293 29.727 29.460 -0.042 0.000 0.985 82 W HN -0.330 nan 8.180 nan 0.000 0.590 83 E N 1.120 121.424 120.200 0.172 0.000 2.365 83 E HA 0.006 4.356 4.350 0.000 0.000 0.188 83 E C 0.621 177.239 176.600 0.031 0.000 1.102 83 E CA 0.006 56.461 56.400 0.092 0.000 0.927 83 E CB -0.600 29.135 29.700 0.058 0.000 1.073 83 E HN 0.001 nan 8.360 nan 0.000 0.467 84 S N -2.075 113.634 115.700 0.015 0.000 2.610 84 S HA 0.124 4.594 4.470 0.000 0.000 0.273 84 S C 1.219 175.820 174.600 0.002 0.000 1.274 84 S CA -0.732 57.449 58.200 -0.033 0.000 1.023 84 S CB 1.688 64.829 63.200 -0.099 0.000 0.962 84 S HN 0.216 nan 8.310 nan 0.000 0.523 85 C N 1.609 120.901 119.300 -0.014 0.000 2.518 85 C HA 0.438 4.898 4.460 0.000 0.000 0.283 85 C C 0.940 175.929 174.990 -0.002 0.000 1.351 85 C CA 0.757 59.774 59.018 -0.002 0.000 1.745 85 C CB -1.154 26.579 27.740 -0.011 0.000 2.107 85 C HN 1.079 nan 8.230 nan 0.000 0.502 86 S N -1.334 114.354 115.700 -0.019 0.000 2.560 86 S HA 0.259 4.729 4.470 0.000 0.000 0.283 86 S C -0.397 174.181 174.600 -0.037 0.000 1.141 86 S CA -0.555 57.634 58.200 -0.018 0.000 0.902 86 S CB 0.705 63.897 63.200 -0.014 0.000 1.104 86 S HN 0.449 nan 8.310 nan 0.000 0.454 87 Q N 0.818 120.596 119.800 -0.037 0.000 2.226 87 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 87 Q C 0.962 176.937 176.000 -0.041 0.000 0.975 87 Q CA 1.717 57.491 55.803 -0.049 0.000 0.866 87 Q CB -0.192 28.522 28.738 -0.040 0.000 0.915 87 Q HN 0.773 nan 8.270 nan 0.000 0.440 88 E N 0.818 120.998 120.200 -0.033 0.000 2.072 88 E HA -0.214 4.136 4.350 0.000 0.000 0.191 88 E C 1.807 178.378 176.600 -0.048 0.000 0.985 88 E CA 1.069 57.447 56.400 -0.037 0.000 0.801 88 E CB -0.100 29.582 29.700 -0.029 0.000 0.750 88 E HN 0.179 nan 8.360 nan 0.000 0.452 89 Q N 0.799 120.571 119.800 -0.047 0.000 2.124 89 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 89 Q C 1.771 177.733 176.000 -0.062 0.000 0.977 89 Q CA 1.690 57.461 55.803 -0.053 0.000 0.850 89 Q CB -0.118 28.592 28.738 -0.047 0.000 0.901 89 Q HN 0.262 nan 8.270 nan 0.000 0.429 90 E N -1.172 118.991 120.200 -0.061 0.000 2.077 90 E HA -0.141 4.209 4.350 0.000 0.000 0.193 90 E C 1.875 178.449 176.600 -0.043 0.000 0.989 90 E CA 1.371 57.737 56.400 -0.056 0.000 0.800 90 E CB -0.091 29.569 29.700 -0.067 0.000 0.746 90 E HN 0.204 nan 8.360 nan 0.000 0.452 91 V N 1.030 120.910 119.914 -0.056 0.000 2.282 91 V HA -0.355 3.765 4.120 0.000 0.000 0.249 91 V C 2.064 178.083 176.094 -0.125 0.000 1.057 91 V CA 2.106 64.359 62.300 -0.079 0.000 1.032 91 V CB -0.382 31.397 31.823 -0.074 0.000 0.645 91 V HN 0.250 nan 8.190 nan 0.000 0.447 92 K N -0.717 119.613 120.400 -0.118 0.000 2.026 92 K HA -0.260 4.060 4.320 0.000 0.000 0.208 92 K C 2.315 178.828 176.600 -0.144 0.000 1.048 92 K CA 1.778 57.977 56.287 -0.146 0.000 0.929 92 K CB -0.248 32.185 32.500 -0.110 0.000 0.713 92 K HN 0.357 nan 8.250 nan 0.000 0.439 93 Q N -0.104 119.636 119.800 -0.099 0.000 2.096 93 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 93 Q C 2.093 178.051 176.000 -0.070 0.000 0.982 93 Q CA 1.961 57.715 55.803 -0.082 0.000 0.850 93 Q CB -0.473 28.225 28.738 -0.068 0.000 0.901 93 Q HN 0.486 nan 8.270 nan 0.000 0.422 94 G N 0.279 109.049 108.800 -0.051 0.000 2.442 94 G HA2 -0.279 3.681 3.960 0.000 0.000 0.219 94 G HA3 -0.279 3.681 3.960 0.000 0.000 0.219 94 G C 1.192 175.997 174.900 -0.157 0.000 1.141 94 G CA 0.885 45.954 45.100 -0.052 0.000 0.763 94 G HN 0.267 nan 8.290 nan 0.000 0.554 95 K N -0.133 120.091 120.400 -0.293 0.000 2.057 95 K HA 0.100 4.420 4.320 0.000 0.000 0.206 95 K C 2.520 178.915 176.600 -0.341 0.000 1.050 95 K CA 0.649 56.606 56.287 -0.551 0.000 0.935 95 K CB -0.283 31.692 32.500 -0.876 0.000 0.715 95 K HN 0.271 nan 8.250 nan 0.000 0.439 96 L N 1.232 122.321 121.223 -0.223 0.000 2.012 96 L HA -0.204 4.136 4.340 0.000 0.000 0.210 96 L C 2.508 179.318 176.870 -0.100 0.000 1.073 96 L CA 0.963 55.722 54.840 -0.134 0.000 0.748 96 L CB -0.551 41.447 42.059 -0.102 0.000 0.891 96 L HN 0.257 nan 8.230 nan 0.000 0.431 97 L N 0.044 121.216 121.223 -0.086 0.000 1.990 97 L HA -0.285 4.055 4.340 0.000 0.000 0.213 97 L C 2.795 179.623 176.870 -0.070 0.000 1.072 97 L CA 1.863 56.685 54.840 -0.031 0.000 0.755 97 L CB -0.396 41.700 42.059 0.062 0.000 0.889 97 L HN 0.303 nan 8.230 nan 0.000 0.432 98 A N -0.290 122.360 122.820 -0.284 0.000 1.883 98 A HA -0.281 4.039 4.320 0.000 0.000 0.217 98 A C 1.852 179.290 177.584 -0.244 0.000 1.186 98 A CA 2.088 53.749 52.037 -0.626 0.000 0.624 98 A CB -0.757 17.494 19.000 -1.249 0.000 0.822 98 A HN 0.541 nan 8.150 nan 0.000 0.444 99 D N -0.582 119.759 120.400 -0.098 0.000 2.123 99 D HA -0.133 4.507 4.640 0.000 0.000 0.196 99 D C 1.847 178.127 176.300 -0.033 0.000 0.992 99 D CA 1.258 55.238 54.000 -0.033 0.000 0.833 99 D CB -0.351 40.453 40.800 0.006 0.000 0.954 99 D HN 0.353 nan 8.370 nan 0.000 0.455 100 L N 0.787 121.993 121.223 -0.028 0.000 2.027 100 L HA -0.078 4.262 4.340 0.000 0.000 0.206 100 L C 2.268 179.149 176.870 0.019 0.000 1.074 100 L CA 1.608 56.449 54.840 0.002 0.000 0.745 100 L CB -0.571 41.495 42.059 0.012 0.000 0.898 100 L HN -0.040 nan 8.230 nan 0.000 0.433 101 A N -0.460 122.374 122.820 0.024 0.000 1.908 101 A HA -0.297 4.023 4.320 0.000 0.000 0.218 101 A C 2.505 180.115 177.584 0.044 0.000 1.181 101 A CA 2.118 54.191 52.037 0.061 0.000 0.627 101 A CB -0.695 18.374 19.000 0.115 0.000 0.818 101 A HN 0.491 nan 8.150 nan 0.000 0.445 102 R N -0.835 119.669 120.500 0.006 0.000 2.066 102 R HA -0.087 4.253 4.340 0.000 0.000 0.232 102 R C 2.446 178.750 176.300 0.008 0.000 1.131 102 R CA 1.503 57.604 56.100 0.001 0.000 0.955 102 R CB -0.289 29.987 30.300 -0.040 0.000 0.851 102 R HN 0.501 nan 8.270 nan 0.000 0.432 103 R N 0.240 120.742 120.500 0.004 0.000 2.096 103 R HA -0.050 4.290 4.340 0.000 0.000 0.235 103 R C 1.880 178.193 176.300 0.021 0.000 1.127 103 R CA 1.267 57.372 56.100 0.009 0.000 0.968 103 R CB -0.086 30.218 30.300 0.006 0.000 0.861 103 R HN 0.298 nan 8.270 nan 0.000 0.440 104 L N -0.588 120.655 121.223 0.033 0.000 2.591 104 L HA 0.186 4.526 4.340 0.000 0.000 0.228 104 L C 0.951 177.852 176.870 0.051 0.000 1.133 104 L CA 0.447 55.313 54.840 0.044 0.000 0.880 104 L CB 0.259 42.351 42.059 0.055 0.000 1.033 104 L HN 0.484 nan 8.230 nan 0.000 0.450 105 G N 0.830 109.659 108.800 0.047 0.000 2.160 105 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 105 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 105 G C -0.035 174.910 174.900 0.076 0.000 1.022 105 G CA -0.276 44.856 45.100 0.053 0.000 0.741 105 G HN 0.140 nan 8.290 nan 0.000 0.508 106 L N -0.578 120.694 121.223 0.081 0.000 2.467 106 L HA 0.362 4.702 4.340 0.000 0.000 0.270 106 L C 1.667 178.605 176.870 0.114 0.000 1.205 106 L CA 0.764 55.654 54.840 0.084 0.000 0.828 106 L CB 0.689 42.795 42.059 0.078 0.000 1.101 106 L HN 0.384 nan 8.230 nan 0.000 0.479 107 H N 1.162 120.166 119.070 -0.111 0.000 2.750 107 H HA 0.122 4.678 4.556 0.000 0.000 0.263 107 H C -0.991 174.310 175.328 -0.045 0.000 0.964 107 H CA -0.150 55.830 56.048 -0.114 0.000 1.205 107 H CB 0.856 30.495 29.762 -0.206 0.000 1.454 107 H HN 0.518 nan 8.280 nan 0.000 0.503 108 Y N 0.346 120.479 120.300 -0.278 0.000 2.480 108 Y HA 0.368 4.918 4.550 0.000 0.000 0.329 108 Y C -1.980 173.835 175.900 -0.142 0.000 1.127 108 Y CA -1.161 56.785 58.100 -0.256 0.000 1.037 108 Y CB 1.289 39.510 38.460 -0.399 0.000 1.320 108 Y HN -0.197 nan 8.280 nan 0.000 0.446 109 V N 5.920 125.517 119.914 -0.528 0.000 2.531 109 V HA 0.528 4.648 4.120 0.000 0.000 0.301 109 V C -1.035 174.636 176.094 -0.705 0.000 1.034 109 V CA -0.969 61.054 62.300 -0.462 0.000 0.865 109 V CB 1.755 33.454 31.823 -0.207 0.000 0.995 109 V HN 0.568 nan 8.190 nan 0.000 0.424 110 V N 5.391 125.018 119.914 -0.477 0.000 2.333 110 V HA 0.369 4.489 4.120 0.000 0.000 0.274 110 V C -0.873 175.066 176.094 -0.258 0.000 1.028 110 V CA -0.578 61.528 62.300 -0.323 0.000 0.851 110 V CB 1.053 32.858 31.823 -0.030 0.000 1.000 110 V HN 0.780 nan 8.190 nan 0.000 0.456 111 Y N 3.931 123.994 120.300 -0.395 0.000 2.335 111 Y HA 0.598 5.148 4.550 0.000 0.000 0.338 111 Y C 0.274 175.976 175.900 -0.330 0.000 0.977 111 Y CA -0.141 57.718 58.100 -0.401 0.000 1.114 111 Y CB 1.892 40.112 38.460 -0.400 0.000 1.182 111 Y HN 0.558 nan 8.280 nan 0.000 0.463 112 S N 4.249 119.554 115.700 -0.658 0.000 2.449 112 S HA 0.881 5.351 4.470 0.000 0.000 0.310 112 S C -0.377 173.829 174.600 -0.657 0.000 1.096 112 S CA 0.081 58.018 58.200 -0.439 0.000 1.095 112 S CB 0.465 63.463 63.200 -0.337 0.000 1.007 112 S HN 1.132 nan 8.310 nan 0.000 0.474 113 G N 2.591 111.182 108.800 -0.348 0.000 2.649 113 G HA2 0.528 4.488 3.960 0.000 0.000 0.290 113 G HA3 0.528 4.488 3.960 0.000 0.000 0.290 113 G C -2.023 172.839 174.900 -0.063 0.000 1.426 113 G CA -0.775 44.047 45.100 -0.464 0.000 0.794 113 G HN 0.704 nan 8.290 nan 0.000 0.483 114 L N 1.609 122.740 121.223 -0.153 0.000 2.276 114 L HA 0.402 4.742 4.340 0.000 0.000 0.286 114 L C 0.958 177.803 176.870 -0.042 0.000 1.061 114 L CA -0.832 53.987 54.840 -0.035 0.000 0.807 114 L CB 0.807 42.686 42.059 -0.300 0.000 1.177 114 L HN 0.676 nan 8.230 nan 0.000 0.429 115 E N 2.994 123.224 120.200 0.049 0.000 2.425 115 E HA -0.102 4.248 4.350 0.000 0.000 0.258 115 E C -0.457 176.182 176.600 0.065 0.000 1.151 115 E CA -0.272 56.176 56.400 0.082 0.000 0.958 115 E CB 0.049 29.830 29.700 0.136 0.000 0.968 115 E HN 0.615 nan 8.360 nan 0.000 0.451 116 N N 0.973 119.709 118.700 0.060 0.000 2.427 116 N HA -0.021 4.719 4.740 0.000 0.000 0.269 116 N C 0.991 176.551 175.510 0.085 0.000 1.235 116 N CA 0.006 53.086 53.050 0.049 0.000 0.934 116 N CB 0.112 38.623 38.487 0.040 0.000 1.121 116 N HN 0.659 nan 8.380 nan 0.000 0.480 117 I N 2.986 123.615 120.570 0.098 0.000 2.315 117 I HA -0.178 3.992 4.170 0.000 0.000 0.248 117 I C 1.773 177.944 176.117 0.089 0.000 1.117 117 I CA 1.237 62.622 61.300 0.142 0.000 1.404 117 I CB 0.025 38.145 38.000 0.199 0.000 1.071 117 I HN 0.450 nan 8.210 nan 0.000 0.419 118 K N 1.562 122.001 120.400 0.064 0.000 2.032 118 K HA -0.246 4.074 4.320 0.000 0.000 0.209 118 K C 2.241 178.862 176.600 0.035 0.000 1.048 118 K CA 1.948 58.261 56.287 0.044 0.000 0.927 118 K CB -0.291 32.227 32.500 0.032 0.000 0.712 118 K HN 0.349 nan 8.250 nan 0.000 0.441 119 K N -0.153 120.271 120.400 0.040 0.000 2.148 119 K HA -0.088 4.232 4.320 0.000 0.000 0.204 119 K C 1.835 178.457 176.600 0.038 0.000 1.050 119 K CA 0.771 57.080 56.287 0.037 0.000 0.942 119 K CB 0.005 32.534 32.500 0.049 0.000 0.724 119 K HN 0.054 nan 8.250 nan 0.000 0.446 120 L N 1.321 122.575 121.223 0.051 0.000 2.056 120 L HA -0.115 4.225 4.340 0.000 0.000 0.207 120 L C 2.004 178.880 176.870 0.011 0.000 1.078 120 L CA 1.826 56.689 54.840 0.039 0.000 0.749 120 L CB -1.216 40.874 42.059 0.051 0.000 0.901 120 L HN 0.255 nan 8.230 nan 0.000 0.433 121 T N 0.263 114.828 114.554 0.019 0.000 2.720 121 T HA -0.189 4.161 4.350 0.000 0.000 0.268 121 T C 1.884 176.579 174.700 -0.008 0.000 1.037 121 T CA 1.509 63.613 62.100 0.006 0.000 1.144 121 T CB -0.223 68.659 68.868 0.023 0.000 0.864 121 T HN 0.465 nan 8.240 nan 0.000 0.444 122 A N 1.208 124.022 122.820 -0.010 0.000 1.897 122 A HA 0.209 4.529 4.320 0.000 0.000 0.215 122 A C 2.640 180.193 177.584 -0.052 0.000 1.181 122 A CA 1.679 53.697 52.037 -0.030 0.000 0.620 122 A CB -1.268 17.712 19.000 -0.033 0.000 0.821 122 A HN 0.506 nan 8.150 nan 0.000 0.443 123 G N -0.587 108.187 108.800 -0.044 0.000 2.418 123 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 123 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 123 G C 1.713 176.587 174.900 -0.044 0.000 1.158 123 G CA 0.698 45.764 45.100 -0.055 0.000 0.771 123 G HN 0.375 nan 8.290 nan 0.000 0.545 124 R N -0.076 120.403 120.500 -0.034 0.000 2.075 124 R HA 0.139 4.479 4.340 0.000 0.000 0.232 124 R C 2.474 178.748 176.300 -0.043 0.000 1.126 124 R CA 0.291 56.366 56.100 -0.042 0.000 0.963 124 R CB -1.089 29.182 30.300 -0.048 0.000 0.858 124 R HN 0.367 nan 8.270 nan 0.000 0.435 125 L N 0.553 121.753 121.223 -0.039 0.000 2.131 125 L HA -0.095 4.245 4.340 0.000 0.000 0.210 125 L C 1.612 178.457 176.870 -0.042 0.000 1.092 125 L CA 1.545 56.364 54.840 -0.035 0.000 0.759 125 L CB -0.304 41.737 42.059 -0.030 0.000 0.903 125 L HN 0.101 nan 8.230 nan 0.000 0.435 126 A N -1.106 121.679 122.820 -0.058 0.000 2.307 126 A HA 0.434 4.754 4.320 0.000 0.000 0.218 126 A C 1.102 178.652 177.584 -0.056 0.000 1.228 126 A CA 0.543 52.539 52.037 -0.068 0.000 0.857 126 A CB -0.294 18.640 19.000 -0.110 0.000 0.897 126 A HN 0.608 nan 8.150 nan 0.000 0.495 127 A N -1.688 121.104 122.820 -0.047 0.000 2.734 127 A HA 0.080 4.400 4.320 0.000 0.000 0.294 127 A C 1.428 179.006 177.584 -0.011 0.000 1.455 127 A CA 1.032 53.045 52.037 -0.040 0.000 0.730 127 A CB -2.266 16.721 19.000 -0.023 0.000 1.077 127 A HN 2.090 nan 8.150 nan 0.000 0.448 128 A N 0.591 123.409 122.820 -0.003 0.000 2.673 128 A HA 0.098 4.418 4.320 0.000 0.000 0.193 128 A C 1.643 179.452 177.584 0.374 0.000 1.078 128 A CA 2.442 54.550 52.037 0.118 0.000 0.969 128 A CB -0.473 18.593 19.000 0.110 0.000 0.792 128 A HN 2.205 nan 8.150 nan 0.000 0.564 129 H N -4.298 114.900 119.070 0.214 0.000 3.434 129 H HA -0.124 4.432 4.556 0.000 0.000 0.191 129 H C -0.860 174.566 175.328 0.164 0.000 1.037 129 H CA 0.811 56.952 56.048 0.155 0.000 1.187 129 H CB -1.841 27.999 29.762 0.129 0.000 1.080 129 H HN 0.328 nan 8.280 nan 0.000 0.338 130 F N 2.787 122.808 119.950 0.119 0.000 2.375 130 F HA 0.281 4.808 4.527 0.000 0.000 0.362 130 F C 1.206 177.039 175.800 0.055 0.000 1.129 130 F CA 0.024 58.067 58.000 0.071 0.000 1.154 130 F CB 0.704 39.734 39.000 0.050 0.000 1.205 130 F HN 0.201 nan 8.300 nan 0.000 0.513 131 D N 0.413 120.877 120.400 0.107 0.000 3.368 131 D HA 0.424 5.064 4.640 0.000 0.000 0.189 131 D C 1.557 177.888 176.300 0.051 0.000 1.279 131 D CA 0.317 54.370 54.000 0.088 0.000 1.206 131 D CB -0.341 40.499 40.800 0.066 0.000 1.136 131 D HN 0.537 nan 8.370 nan 0.000 0.490 132 G N 0.621 109.439 108.800 0.029 0.000 2.530 132 G HA2 -0.397 3.563 3.960 0.000 0.000 0.247 132 G HA3 -0.397 3.563 3.960 0.000 0.000 0.247 132 G C 0.473 175.392 174.900 0.032 0.000 1.067 132 G CA 1.816 46.927 45.100 0.017 0.000 0.650 132 G HN 0.955 nan 8.290 nan 0.000 0.531 133 K N -0.868 119.564 120.400 0.052 0.000 2.175 133 K HA -0.081 4.239 4.320 0.000 0.000 0.532 133 K C 0.972 177.596 176.600 0.040 0.000 1.566 133 K CA 2.189 58.509 56.287 0.055 0.000 1.179 133 K CB -1.552 30.981 32.500 0.054 0.000 1.714 133 K HN 1.812 nan 8.250 nan 0.000 0.795 134 G N -0.541 108.281 108.800 0.037 0.000 2.861 134 G HA2 0.110 4.070 3.960 0.000 0.000 0.160 134 G HA3 0.110 4.070 3.960 0.000 0.000 0.160 134 G C 0.758 175.678 174.900 0.034 0.000 1.570 134 G CA 1.049 46.170 45.100 0.035 0.000 0.925 134 G HN 0.733 nan 8.290 nan 0.000 0.754 135 E N -0.210 120.011 120.200 0.036 0.000 3.378 135 E HA -0.354 3.996 4.350 0.000 0.000 0.207 135 E C 2.198 178.828 176.600 0.049 0.000 1.048 135 E CA 3.270 59.688 56.400 0.030 0.000 1.889 135 E CB -1.186 28.513 29.700 -0.001 0.000 1.773 135 E HN 0.275 nan 8.360 nan 0.000 0.325 136 V N 0.116 120.035 119.914 0.009 0.000 2.295 136 V HA -0.241 3.879 4.120 0.000 0.000 0.246 136 V C 2.276 178.467 176.094 0.162 0.000 1.049 136 V CA 2.534 64.848 62.300 0.022 0.000 1.024 136 V CB -0.766 30.968 31.823 -0.148 0.000 0.648 136 V HN 0.333 nan 8.190 nan 0.000 0.447 137 E N 0.175 120.406 120.200 0.052 0.000 2.110 137 E HA -0.203 4.147 4.350 0.000 0.000 0.193 137 E C 2.187 178.859 176.600 0.121 0.000 0.988 137 E CA 1.363 57.794 56.400 0.051 0.000 0.804 137 E CB -0.269 29.428 29.700 -0.006 0.000 0.745 137 E HN 0.661 nan 8.360 nan 0.000 0.458 138 E N -0.621 119.641 120.200 0.103 0.000 2.072 138 E HA -0.180 4.170 4.350 0.000 0.000 0.191 138 E C 1.823 178.484 176.600 0.101 0.000 0.985 138 E CA 0.798 57.250 56.400 0.087 0.000 0.801 138 E CB -0.198 29.545 29.700 0.071 0.000 0.750 138 E HN 0.335 nan 8.360 nan 0.000 0.452 139 Y N 0.044 120.350 120.300 0.009 0.000 2.224 139 Y HA -0.229 4.321 4.550 0.000 0.000 0.289 139 Y C 1.833 177.690 175.900 -0.072 0.000 1.146 139 Y CA 1.336 59.404 58.100 -0.054 0.000 1.182 139 Y CB -0.101 38.293 38.460 -0.110 0.000 0.983 139 Y HN -0.042 nan 8.280 nan 0.000 0.524 140 F N 0.103 120.052 119.950 -0.003 0.000 2.186 140 F HA -0.150 4.377 4.527 0.000 0.000 0.299 140 F C 2.727 178.472 175.800 -0.093 0.000 1.090 140 F CA 1.880 59.843 58.000 -0.061 0.000 1.307 140 F CB -0.367 38.599 39.000 -0.056 0.000 1.019 140 F HN -0.069 nan 8.300 nan 0.000 0.489 141 R N 0.323 120.892 120.500 0.115 0.000 2.090 141 R HA -0.133 4.207 4.340 0.000 0.000 0.228 141 R C 1.467 177.747 176.300 -0.034 0.000 1.110 141 R CA 1.915 58.041 56.100 0.043 0.000 0.973 141 R CB -0.333 29.991 30.300 0.040 0.000 0.869 141 R HN 0.127 nan 8.270 nan 0.000 0.440 142 D N 0.008 120.348 120.400 -0.099 0.000 2.224 142 D HA -0.079 4.561 4.640 0.000 0.000 0.205 142 D C 1.230 177.396 176.300 -0.223 0.000 0.965 142 D CA 0.776 54.683 54.000 -0.155 0.000 0.852 142 D CB 0.176 40.865 40.800 -0.184 0.000 0.947 142 D HN 0.211 nan 8.370 nan 0.000 0.494 143 I N -0.875 119.513 120.570 -0.303 0.000 3.603 143 I HA 0.201 4.371 4.170 0.000 0.000 0.297 143 I C 1.548 177.580 176.117 -0.142 0.000 1.269 143 I CA 0.302 61.423 61.300 -0.298 0.000 1.361 143 I CB 0.117 37.827 38.000 -0.483 0.000 1.063 143 I HN 0.111 nan 8.210 nan 0.000 0.448 144 G N 0.613 109.368 108.800 -0.075 0.000 2.132 144 G HA2 -0.185 3.775 3.960 0.000 0.000 0.228 144 G HA3 -0.185 3.775 3.960 0.000 0.000 0.228 144 G C 0.154 175.084 174.900 0.050 0.000 1.000 144 G CA 0.131 45.227 45.100 -0.006 0.000 0.693 144 G HN 0.140 nan 8.290 nan 0.000 0.515 145 V N 2.646 122.616 119.914 0.094 0.000 2.311 145 V HA 0.397 4.517 4.120 0.000 0.000 0.275 145 V C -1.471 174.785 176.094 0.270 0.000 1.022 145 V CA -1.708 60.708 62.300 0.195 0.000 0.830 145 V CB 1.477 33.438 31.823 0.230 0.000 1.012 145 V HN 0.225 nan 8.190 nan 0.000 0.452 146 P HA 0.064 nan 4.420 nan 0.000 0.261 146 P C -0.563 176.824 177.300 0.144 0.000 1.183 146 P CA 0.424 63.630 63.100 0.176 0.000 0.761 146 P CB 0.607 32.400 31.700 0.155 0.000 0.785 147 M N 2.810 122.417 119.600 0.012 0.000 2.470 147 M HA 0.353 4.833 4.480 0.000 0.000 0.285 147 M C -1.595 174.608 176.300 -0.161 0.000 1.213 147 M CA -0.279 54.846 55.300 -0.291 0.000 0.901 147 M CB 2.766 34.853 32.600 -0.854 0.000 1.718 147 M HN 0.114 nan 8.290 nan 0.000 0.469 148 T N 2.590 117.007 114.554 -0.229 0.000 2.841 148 T HA 0.492 4.842 4.350 0.000 0.000 0.285 148 T C -0.469 174.163 174.700 -0.113 0.000 0.991 148 T CA -0.554 61.509 62.100 -0.061 0.000 0.966 148 T CB 1.357 70.291 68.868 0.110 0.000 0.962 148 T HN 0.655 nan 8.240 nan 0.000 0.438 149 S N 2.226 117.892 115.700 -0.057 0.000 2.508 149 S HA 0.765 5.235 4.470 0.000 0.000 0.284 149 S C -0.279 174.337 174.600 0.027 0.000 1.192 149 S CA -0.660 57.536 58.200 -0.007 0.000 1.070 149 S CB 1.002 64.206 63.200 0.007 0.000 1.004 149 S HN 0.440 nan 8.310 nan 0.000 0.493 150 V N 3.352 123.286 119.914 0.035 0.000 2.680 150 V HA 0.594 4.714 4.120 0.000 0.000 0.309 150 V C -0.333 175.813 176.094 0.087 0.000 1.052 150 V CA -0.911 61.426 62.300 0.062 0.000 0.908 150 V CB 1.871 33.752 31.823 0.097 0.000 1.001 150 V HN 0.871 nan 8.190 nan 0.000 0.431 151 R N 4.596 125.152 120.500 0.093 0.000 2.343 151 R HA 0.616 4.956 4.340 0.000 0.000 0.320 151 R C -1.280 175.046 176.300 0.044 0.000 0.956 151 R CA -0.521 55.641 56.100 0.103 0.000 0.836 151 R CB 1.694 32.044 30.300 0.084 0.000 1.151 151 R HN 0.559 nan 8.270 nan 0.000 0.450 152 L N 4.691 125.894 121.223 -0.032 0.000 2.295 152 L HA 0.486 4.826 4.340 0.000 0.000 0.285 152 L C -1.946 174.688 176.870 -0.393 0.000 1.035 152 L CA -1.962 52.769 54.840 -0.181 0.000 0.806 152 L CB 1.218 43.224 42.059 -0.088 0.000 1.214 152 L HN 0.206 nan 8.230 nan 0.000 0.426 153 P HA 0.153 nan 4.420 nan 0.000 0.312 153 P C -0.872 176.179 177.300 -0.415 0.000 1.308 153 P CA -0.699 62.263 63.100 -0.230 0.000 0.743 153 P CB 0.541 32.154 31.700 -0.146 0.000 1.364 154 C N 0.397 119.546 119.300 -0.252 0.000 2.435 154 C HA 0.361 4.821 4.460 0.000 0.000 0.375 154 C C -0.133 174.761 174.990 -0.159 0.000 1.281 154 C CA -0.281 58.626 59.018 -0.186 0.000 1.963 154 C CB -2.037 25.606 27.740 -0.163 0.000 2.490 154 C HN 0.316 nan 8.230 nan 0.000 0.557 155 Y N 4.707 125.008 120.300 0.003 0.000 2.301 155 Y HA 0.230 4.780 4.550 0.000 0.000 0.328 155 Y C 1.208 177.090 175.900 -0.029 0.000 1.242 155 Y CA -0.618 57.391 58.100 -0.151 0.000 1.323 155 Y CB 0.602 38.987 38.460 -0.124 0.000 1.266 155 Y HN 0.728 nan 8.280 nan 0.000 0.527 156 F N 0.456 120.312 119.950 -0.155 0.000 2.075 156 F HA -0.240 4.287 4.527 0.000 0.000 0.297 156 F C 2.175 177.742 175.800 -0.389 0.000 1.113 156 F CA 0.461 58.139 58.000 -0.537 0.000 1.218 156 F CB -0.044 37.962 39.000 -1.658 0.000 0.984 156 F HN 0.621 nan 8.300 nan 0.000 0.472 157 E N 0.422 120.557 120.200 -0.108 0.000 2.301 157 E HA -0.254 4.096 4.350 0.000 0.000 0.202 157 E C 1.152 177.859 176.600 0.178 0.000 1.017 157 E CA 1.066 57.552 56.400 0.144 0.000 0.831 157 E CB -1.105 28.671 29.700 0.126 0.000 0.742 157 E HN 0.476 nan 8.360 nan 0.000 0.491 158 N N 0.693 119.519 118.700 0.211 0.000 2.453 158 N HA -0.040 4.700 4.740 0.000 0.000 0.183 158 N C 1.845 177.528 175.510 0.289 0.000 1.041 158 N CA 0.435 53.616 53.050 0.219 0.000 0.900 158 N CB -0.172 38.539 38.487 0.373 0.000 0.961 158 N HN 0.291 nan 8.380 nan 0.000 0.443 159 L N 0.010 121.432 121.223 0.331 0.000 2.291 159 L HA -0.020 4.320 4.340 0.000 0.000 0.214 159 L C 1.834 178.908 176.870 0.340 0.000 1.120 159 L CA 0.591 55.652 54.840 0.368 0.000 0.799 159 L CB -0.090 42.235 42.059 0.443 0.000 0.925 159 L HN 0.120 nan 8.230 nan 0.000 0.446 160 L N -1.662 119.676 121.223 0.192 0.000 2.416 160 L HA 0.002 4.342 4.340 0.000 0.000 0.216 160 L C 2.292 179.175 176.870 0.021 0.000 1.098 160 L CA 0.510 55.342 54.840 -0.014 0.000 0.840 160 L CB 0.006 41.996 42.059 -0.114 0.000 0.981 160 L HN 0.312 nan 8.230 nan 0.000 0.462 161 S N -2.010 113.724 115.700 0.057 0.000 2.885 161 S HA -0.015 4.455 4.470 0.000 0.000 0.172 161 S C 1.767 176.375 174.600 0.013 0.000 0.703 161 S CA -0.086 58.139 58.200 0.042 0.000 0.820 161 S CB -0.388 62.852 63.200 0.067 0.000 0.766 161 S HN 0.122 nan 8.310 nan 0.000 0.605 162 H N 1.341 120.258 119.070 -0.255 0.000 2.352 162 H HA 0.162 4.718 4.556 0.000 0.000 0.299 162 H C 0.512 175.563 175.328 -0.461 0.000 1.097 162 H CA 1.846 57.596 56.048 -0.497 0.000 1.311 162 H CB -0.361 28.827 29.762 -0.957 0.000 1.377 162 H HN 0.515 nan 8.280 nan 0.000 0.504 163 F N -0.219 119.865 119.950 0.224 0.000 2.925 163 F HA 0.189 4.716 4.527 0.000 0.000 0.302 163 F C -0.057 175.818 175.800 0.124 0.000 1.189 163 F CA -0.740 57.356 58.000 0.160 0.000 1.346 163 F CB 0.369 39.453 39.000 0.141 0.000 0.954 163 F HN -0.051 nan 8.300 nan 0.000 0.506 164 L N 3.598 124.953 121.223 0.219 0.000 2.369 164 L HA 0.378 4.718 4.340 0.000 0.000 0.279 164 L C -2.188 174.796 176.870 0.190 0.000 1.108 164 L CA -2.044 52.927 54.840 0.219 0.000 0.852 164 L CB -0.013 42.133 42.059 0.145 0.000 1.169 164 L HN -0.122 nan 8.230 nan 0.000 0.452 165 P HA -0.071 nan 4.420 nan 0.000 0.257 165 P C -0.867 176.503 177.300 0.117 0.000 1.162 165 P CA 0.517 63.703 63.100 0.143 0.000 0.762 165 P CB 0.251 32.020 31.700 0.116 0.000 0.753 166 Q N 2.777 122.640 119.800 0.105 0.000 2.169 166 Q HA 0.247 4.587 4.340 0.000 0.000 0.234 166 Q C 0.895 176.936 176.000 0.070 0.000 0.980 166 Q CA -0.600 55.252 55.803 0.081 0.000 0.941 166 Q CB 0.822 29.606 28.738 0.077 0.000 1.199 166 Q HN 0.362 nan 8.270 nan 0.000 0.496 167 K N -1.356 119.078 120.400 0.056 0.000 3.529 167 K HA -0.308 4.012 4.320 0.000 0.000 0.313 167 K C 0.432 177.062 176.600 0.049 0.000 1.316 167 K CA 0.640 56.956 56.287 0.048 0.000 0.988 167 K CB -1.440 31.090 32.500 0.050 0.000 1.252 167 K HN 0.931 nan 8.250 nan 0.000 0.438 168 A N -0.616 122.238 122.820 0.057 0.000 6.088 168 A HA -0.204 4.116 4.320 0.000 0.000 0.261 168 A C -2.152 175.467 177.584 0.059 0.000 2.138 168 A CA 0.729 52.803 52.037 0.062 0.000 0.708 168 A CB -2.021 17.011 19.000 0.052 0.000 1.068 168 A HN 0.088 nan 8.150 nan 0.000 0.364 169 P HA -0.111 nan 4.420 nan 0.000 0.059 169 P C -0.012 177.297 177.300 0.016 0.000 0.777 169 P CA 2.187 65.306 63.100 0.032 0.000 0.980 169 P CB -0.605 31.110 31.700 0.025 0.000 1.774 170 D N -2.487 117.931 120.400 0.030 0.000 2.245 170 D HA 0.024 4.664 4.640 0.000 0.000 0.083 170 D C 0.945 177.288 176.300 0.071 0.000 1.462 170 D CA 0.013 54.037 54.000 0.040 0.000 1.234 170 D CB -0.771 40.072 40.800 0.072 0.000 2.638 170 D HN 0.052 nan 8.370 nan 0.000 0.203 171 G N 2.065 110.917 108.800 0.086 0.000 2.255 171 G HA2 0.226 4.186 3.960 0.000 0.000 0.267 171 G HA3 0.226 4.186 3.960 0.000 0.000 0.267 171 G C 0.037 175.000 174.900 0.106 0.000 1.177 171 G CA 0.327 45.485 45.100 0.097 0.000 1.027 171 G HN 0.025 nan 8.290 nan 0.000 0.437 172 K N 2.565 123.033 120.400 0.113 0.000 2.389 172 K HA 0.297 4.617 4.320 0.000 0.000 0.261 172 K C -0.152 176.544 176.600 0.160 0.000 1.014 172 K CA -0.483 55.877 56.287 0.122 0.000 0.920 172 K CB 0.587 33.140 32.500 0.088 0.000 1.149 172 K HN 0.271 nan 8.250 nan 0.000 0.444 173 S N 4.817 120.648 115.700 0.219 0.000 3.363 173 S HA 0.137 4.607 4.470 0.000 0.000 0.267 173 S C -1.063 173.762 174.600 0.376 0.000 1.288 173 S CA -0.397 57.985 58.200 0.303 0.000 0.948 173 S CB -0.382 63.035 63.200 0.362 0.000 1.397 173 S HN 0.502 nan 8.310 nan 0.000 0.493 174 Y N 3.286 123.616 120.300 0.049 0.000 2.377 174 Y HA 0.590 5.140 4.550 0.000 0.000 0.339 174 Y C 0.069 175.935 175.900 -0.056 0.000 1.011 174 Y CA -1.379 56.591 58.100 -0.217 0.000 1.093 174 Y CB 0.776 39.024 38.460 -0.352 0.000 1.201 174 Y HN 0.431 nan 8.280 nan 0.000 0.455 184 P HA 0.402 nan 4.420 nan 0.000 0.271 184 P C -0.638 176.625 177.300 -0.061 0.000 1.220 184 P CA -0.048 63.040 63.100 -0.021 0.000 0.768 184 P CB 0.495 32.184 31.700 -0.018 0.000 0.848 185 M N 2.505 122.079 119.600 -0.045 0.000 2.456 185 M HA 0.288 4.768 4.480 0.000 0.000 0.324 185 M C -0.730 175.556 176.300 -0.024 0.000 1.124 185 M CA -0.637 54.584 55.300 -0.132 0.000 0.959 185 M CB 1.488 33.872 32.600 -0.361 0.000 1.692 185 M HN 0.265 nan 8.290 nan 0.000 0.444 186 D N 1.848 122.210 120.400 -0.064 0.000 2.348 186 D HA 0.669 5.309 4.640 0.000 0.000 0.249 186 D C -0.216 176.104 176.300 0.032 0.000 1.110 186 D CA 0.245 54.245 54.000 -0.001 0.000 0.967 186 D CB 1.861 42.654 40.800 -0.012 0.000 1.139 186 D HN 0.841 nan 8.370 nan 0.000 0.466 187 G N -0.522 108.333 108.800 0.091 0.000 2.559 187 G HA2 0.573 4.533 3.960 0.000 0.000 0.291 187 G HA3 0.573 4.533 3.960 0.000 0.000 0.291 187 G C -1.231 173.588 174.900 -0.134 0.000 1.424 187 G CA -0.635 44.507 45.100 0.071 0.000 0.786 187 G HN 0.535 nan 8.290 nan 0.000 0.485 188 M N -1.335 117.847 119.600 -0.696 0.000 3.012 188 M HA 0.750 5.230 4.480 0.000 0.000 0.272 188 M C -1.327 174.151 176.300 -1.370 0.000 1.187 188 M CA -0.897 53.868 55.300 -0.891 0.000 0.813 188 M CB 1.470 33.916 32.600 -0.256 0.000 1.626 188 M HN 0.891 nan 8.290 nan 0.000 0.507 189 S N 0.149 115.328 115.700 -0.868 0.000 2.554 189 S HA 0.529 4.999 4.470 0.000 0.000 0.278 189 S C 0.737 175.090 174.600 -0.412 0.000 1.242 189 S CA -0.680 57.158 58.200 -0.603 0.000 1.051 189 S CB 1.352 64.459 63.200 -0.155 0.000 0.986 189 S HN 0.576 nan 8.310 nan 0.000 0.502 190 V N 4.708 124.276 119.914 -0.578 0.000 2.343 190 V HA -0.144 3.976 4.120 0.000 0.000 0.247 190 V C 2.620 178.508 176.094 -0.344 0.000 1.051 190 V CA 2.168 64.002 62.300 -0.776 0.000 1.036 190 V CB -1.503 29.826 31.823 -0.823 0.000 0.654 190 V HN 1.011 nan 8.190 nan 0.000 0.451 191 S N -0.248 115.349 115.700 -0.173 0.000 2.537 191 S HA -0.179 4.291 4.470 0.000 0.000 0.240 191 S C 1.229 175.801 174.600 -0.047 0.000 0.981 191 S CA 1.376 59.537 58.200 -0.066 0.000 0.948 191 S CB -0.470 62.749 63.200 0.033 0.000 0.759 191 S HN 0.656 nan 8.310 nan 0.000 0.531 192 D N 0.628 120.988 120.400 -0.066 0.000 2.349 192 D HA 0.225 4.865 4.640 0.000 0.000 0.214 192 D C 1.491 177.756 176.300 -0.058 0.000 1.063 192 D CA -0.042 53.937 54.000 -0.034 0.000 0.847 192 D CB 0.129 40.926 40.800 -0.006 0.000 0.933 192 D HN 0.371 nan 8.370 nan 0.000 0.513 193 L N 0.715 121.880 121.223 -0.098 0.000 2.072 193 L HA -0.023 4.317 4.340 0.000 0.000 0.205 193 L C 2.231 179.023 176.870 -0.131 0.000 1.079 193 L CA 1.238 56.021 54.840 -0.095 0.000 0.752 193 L CB -0.393 41.603 42.059 -0.106 0.000 0.906 193 L HN 0.030 nan 8.230 nan 0.000 0.436 194 G N 0.753 109.470 108.800 -0.137 0.000 2.631 194 G HA2 -0.292 3.668 3.960 0.000 0.000 0.219 194 G HA3 -0.292 3.668 3.960 0.000 0.000 0.219 194 G C -0.787 174.055 174.900 -0.097 0.000 1.214 194 G CA 1.151 46.167 45.100 -0.140 0.000 0.785 194 G HN 0.350 nan 8.290 nan 0.000 0.596 195 P HA -0.033 nan 4.420 nan 0.000 0.219 195 P C 2.059 179.341 177.300 -0.030 0.000 1.146 195 P CA 0.811 63.897 63.100 -0.023 0.000 0.808 195 P CB -0.054 31.642 31.700 -0.006 0.000 0.779 196 V N -0.567 119.315 119.914 -0.052 0.000 2.261 196 V HA -0.199 3.921 4.120 0.000 0.000 0.246 196 V C 2.412 178.463 176.094 -0.070 0.000 1.047 196 V CA 1.815 64.080 62.300 -0.059 0.000 1.015 196 V CB -1.257 30.536 31.823 -0.050 0.000 0.642 196 V HN -0.037 nan 8.190 nan 0.000 0.446 197 V N -0.121 119.730 119.914 -0.105 0.000 2.407 197 V HA -0.235 3.885 4.120 0.000 0.000 0.248 197 V C 2.385 178.464 176.094 -0.026 0.000 1.055 197 V CA 1.937 64.172 62.300 -0.108 0.000 1.049 197 V CB -0.623 30.984 31.823 -0.361 0.000 0.662 197 V HN 0.515 nan 8.190 nan 0.000 0.455 198 L N 0.100 121.314 121.223 -0.015 0.000 2.046 198 L HA -0.127 4.213 4.340 0.000 0.000 0.208 198 L C 2.469 179.411 176.870 0.119 0.000 1.077 198 L CA 2.154 57.041 54.840 0.078 0.000 0.747 198 L CB -0.735 41.365 42.059 0.067 0.000 0.896 198 L HN 0.265 nan 8.230 nan 0.000 0.432 199 S N -0.568 115.167 115.700 0.058 0.000 2.383 199 S HA -0.093 4.377 4.470 0.000 0.000 0.227 199 S C 1.894 176.553 174.600 0.098 0.000 1.026 199 S CA 1.505 59.746 58.200 0.068 0.000 0.981 199 S CB -0.369 62.830 63.200 -0.001 0.000 0.818 199 S HN 0.464 nan 8.310 nan 0.000 0.472 200 L N 1.072 122.311 121.223 0.026 0.000 2.027 200 L HA -0.060 4.280 4.340 0.000 0.000 0.206 200 L C 2.195 179.240 176.870 0.292 0.000 1.074 200 L CA 1.013 55.927 54.840 0.124 0.000 0.745 200 L CB -0.672 41.461 42.059 0.124 0.000 0.898 200 L HN 0.271 nan 8.230 nan 0.000 0.433 201 L N -0.214 121.180 121.223 0.284 0.000 2.127 201 L HA -0.223 4.117 4.340 0.000 0.000 0.211 201 L C 2.528 179.605 176.870 0.345 0.000 1.089 201 L CA 1.366 56.379 54.840 0.289 0.000 0.757 201 L CB -0.458 41.667 42.059 0.111 0.000 0.899 201 L HN 0.275 nan 8.230 nan 0.000 0.434 202 K N -0.684 119.921 120.400 0.342 0.000 2.243 202 K HA 0.007 4.327 4.320 0.000 0.000 0.201 202 K C 0.703 177.414 176.600 0.185 0.000 1.051 202 K CA 0.754 57.227 56.287 0.310 0.000 0.970 202 K CB 0.236 32.865 32.500 0.216 0.000 0.755 202 K HN 0.109 nan 8.250 nan 0.000 0.465 203 M N 0.925 120.622 119.600 0.161 0.000 3.062 203 M HA 0.129 4.609 4.480 0.000 0.000 0.270 203 M C -2.146 174.128 176.300 -0.043 0.000 1.270 203 M CA -1.940 53.401 55.300 0.069 0.000 0.702 203 M CB 1.520 34.183 32.600 0.106 0.000 1.398 203 M HN -0.174 nan 8.290 nan 0.000 0.490 204 P HA -0.185 nan 4.420 nan 0.000 0.218 204 P C 0.324 177.392 177.300 -0.386 0.000 1.148 204 P CA 1.562 64.229 63.100 -0.722 0.000 0.822 204 P CB 0.243 31.156 31.700 -1.312 0.000 0.784 205 E N 0.790 120.843 120.200 -0.245 0.000 2.150 205 E HA -0.151 4.199 4.350 0.000 0.000 0.193 205 E C 2.119 178.616 176.600 -0.172 0.000 0.985 205 E CA 1.072 57.377 56.400 -0.157 0.000 0.814 205 E CB -0.749 28.893 29.700 -0.096 0.000 0.752 205 E HN 0.358 nan 8.360 nan 0.000 0.466 206 K N -0.258 119.980 120.400 -0.271 0.000 2.186 206 K HA -0.042 4.278 4.320 0.000 0.000 0.202 206 K C 0.676 176.961 176.600 -0.526 0.000 1.052 206 K CA 0.817 56.830 56.287 -0.458 0.000 0.965 206 K CB 0.112 32.189 32.500 -0.706 0.000 0.746 206 K HN 0.169 nan 8.250 nan 0.000 0.457 207 Y N -0.080 120.211 120.300 -0.015 0.000 2.467 207 Y HA 0.189 4.739 4.550 0.000 0.000 0.250 207 Y C 0.398 176.339 175.900 0.068 0.000 1.155 207 Y CA -0.736 57.386 58.100 0.036 0.000 1.249 207 Y CB 0.395 38.902 38.460 0.078 0.000 1.146 207 Y HN -0.207 nan 8.280 nan 0.000 0.524 208 V N 0.933 120.925 119.914 0.131 0.000 2.788 208 V HA 0.254 4.374 4.120 0.000 0.000 0.307 208 V C 1.359 177.511 176.094 0.096 0.000 1.069 208 V CA 1.535 63.923 62.300 0.146 0.000 1.173 208 V CB 0.527 32.389 31.823 0.065 0.000 0.925 208 V HN 0.760 nan 8.190 nan 0.000 0.492 209 G N 3.681 112.528 108.800 0.078 0.000 2.220 209 G HA2 -0.317 3.643 3.960 0.000 0.000 0.269 209 G HA3 -0.317 3.643 3.960 0.000 0.000 0.269 209 G C 0.365 175.290 174.900 0.042 0.000 0.977 209 G CA 0.786 45.910 45.100 0.039 0.000 0.634 209 G HN 0.926 nan 8.290 nan 0.000 0.539 210 Q N 0.240 120.087 119.800 0.079 0.000 2.340 210 Q HA 0.382 4.722 4.340 0.000 0.000 0.249 210 Q C 0.022 176.059 176.000 0.061 0.000 0.957 210 Q CA -0.393 55.460 55.803 0.083 0.000 0.882 210 Q CB 0.494 29.321 28.738 0.149 0.000 1.235 210 Q HN 0.279 nan 8.270 nan 0.000 0.439 211 N N 4.091 122.821 118.700 0.051 0.000 2.626 211 N HA 0.220 4.960 4.740 0.000 0.000 0.242 211 N C -1.328 174.212 175.510 0.051 0.000 1.005 211 N CA -0.269 52.807 53.050 0.044 0.000 0.905 211 N CB 0.409 38.918 38.487 0.037 0.000 1.128 211 N HN 0.576 nan 8.380 nan 0.000 0.512 212 I N -0.135 120.466 120.570 0.052 0.000 2.359 212 I HA 0.642 4.812 4.170 0.000 0.000 0.294 212 I C 0.376 176.521 176.117 0.047 0.000 0.987 212 I CA -1.014 60.314 61.300 0.047 0.000 1.225 212 I CB 1.682 39.703 38.000 0.033 0.000 1.366 212 I HN 0.239 nan 8.210 nan 0.000 0.466 213 G N 7.415 116.242 108.800 0.045 0.000 2.335 213 G HA2 0.554 4.514 3.960 0.000 0.000 0.314 213 G HA3 0.554 4.514 3.960 0.000 0.000 0.314 213 G C -0.433 174.485 174.900 0.031 0.000 1.129 213 G CA -0.729 44.397 45.100 0.043 0.000 0.912 213 G HN 0.639 nan 8.290 nan 0.000 0.443 214 L N 1.634 122.873 121.223 0.027 0.000 2.395 214 L HA 0.690 5.030 4.340 0.000 0.000 0.269 214 L C 0.651 177.525 176.870 0.007 0.000 1.133 214 L CA -0.309 54.543 54.840 0.019 0.000 0.812 214 L CB 1.528 43.605 42.059 0.030 0.000 1.125 214 L HN 0.569 nan 8.230 nan 0.000 0.452 215 S N -0.185 115.519 115.700 0.006 0.000 2.675 215 S HA 0.134 4.604 4.470 0.000 0.000 0.297 215 S C -0.174 174.438 174.600 0.020 0.000 1.035 215 S CA -0.225 57.978 58.200 0.005 0.000 0.852 215 S CB 1.688 64.892 63.200 0.007 0.000 1.051 215 S HN 0.707 nan 8.310 nan 0.000 0.451 216 T N 1.307 115.886 114.554 0.042 0.000 2.990 216 T HA 0.414 4.764 4.350 0.000 0.000 0.250 216 T C 0.442 175.194 174.700 0.088 0.000 1.041 216 T CA 1.045 63.191 62.100 0.077 0.000 1.010 216 T CB -0.773 68.167 68.868 0.119 0.000 1.003 216 T HN 1.333 nan 8.240 nan 0.000 0.499 217 C N -0.024 119.321 119.300 0.075 0.000 3.275 217 C HA 0.782 5.242 4.460 0.000 0.000 0.340 217 C C -1.194 173.734 174.990 -0.103 0.000 1.366 217 C CA -1.545 57.458 59.018 -0.026 0.000 1.227 217 C CB 1.319 29.080 27.740 0.036 0.000 1.512 217 C HN 0.370 nan 8.230 nan 0.000 0.461 218 R N 1.175 121.479 120.500 -0.327 0.000 2.483 218 R HA 0.690 5.030 4.340 0.000 0.000 0.303 218 R C -1.326 174.722 176.300 -0.421 0.000 0.987 218 R CA -0.142 55.818 56.100 -0.233 0.000 0.881 218 R CB 0.672 30.892 30.300 -0.133 0.000 1.177 218 R HN 0.976 nan 8.270 nan 0.000 0.451 219 H N 1.032 120.178 119.070 0.126 0.000 2.928 219 H HA 0.308 4.864 4.556 0.000 0.000 0.371 219 H C -0.455 175.005 175.328 0.219 0.000 1.186 219 H CA -0.643 55.491 56.048 0.144 0.000 1.134 219 H CB 2.460 32.253 29.762 0.051 0.000 1.824 219 H HN 0.452 nan 8.280 nan 0.000 0.554 220 T N 0.627 115.375 114.554 0.323 0.000 2.899 220 T HA 0.265 4.615 4.350 0.000 0.000 0.284 220 T C 1.479 176.362 174.700 0.305 0.000 1.004 220 T CA 0.224 62.452 62.100 0.213 0.000 1.043 220 T CB 1.145 70.096 68.868 0.137 0.000 1.013 220 T HN 0.698 nan 8.240 nan 0.000 0.518 221 A N 1.150 124.075 122.820 0.176 0.000 1.940 221 A HA -0.118 4.202 4.320 0.000 0.000 0.219 221 A C 2.137 179.848 177.584 0.212 0.000 1.176 221 A CA 1.996 54.144 52.037 0.185 0.000 0.631 221 A CB -0.658 18.407 19.000 0.108 0.000 0.814 221 A HN 0.974 nan 8.150 nan 0.000 0.446 222 E N -0.033 120.263 120.200 0.159 0.000 2.077 222 E HA -0.229 4.121 4.350 0.000 0.000 0.193 222 E C 1.861 178.532 176.600 0.118 0.000 0.989 222 E CA 1.386 57.864 56.400 0.131 0.000 0.800 222 E CB -0.160 29.601 29.700 0.102 0.000 0.746 222 E HN 0.761 nan 8.360 nan 0.000 0.452 223 E N -0.562 119.717 120.200 0.130 0.000 2.110 223 E HA -0.201 4.149 4.350 0.000 0.000 0.193 223 E C 1.928 178.514 176.600 -0.022 0.000 0.988 223 E CA 1.050 57.477 56.400 0.045 0.000 0.804 223 E CB -0.195 29.548 29.700 0.071 0.000 0.745 223 E HN 0.370 nan 8.360 nan 0.000 0.458 224 Y N 0.974 121.246 120.300 -0.047 0.000 2.128 224 Y HA -0.268 4.282 4.550 0.000 0.000 0.284 224 Y C 2.494 178.333 175.900 -0.101 0.000 1.154 224 Y CA 1.440 59.486 58.100 -0.088 0.000 1.149 224 Y CB -0.490 37.957 38.460 -0.022 0.000 0.976 224 Y HN 0.044 nan 8.280 nan 0.000 0.505 225 A N -0.143 122.748 122.820 0.118 0.000 1.883 225 A HA -0.200 4.120 4.320 0.000 0.000 0.217 225 A C 2.433 179.990 177.584 -0.046 0.000 1.186 225 A CA 2.075 54.128 52.037 0.026 0.000 0.624 225 A CB -1.394 17.642 19.000 0.059 0.000 0.822 225 A HN 0.447 nan 8.150 nan 0.000 0.444 226 A N -0.272 122.527 122.820 -0.036 0.000 1.845 226 A HA -0.086 4.234 4.320 0.000 0.000 0.215 226 A C 2.191 179.714 177.584 -0.101 0.000 1.195 226 A CA 1.584 53.580 52.037 -0.068 0.000 0.616 226 A CB -0.784 18.188 19.000 -0.046 0.000 0.832 226 A HN 0.472 nan 8.150 nan 0.000 0.443 227 L N -0.968 120.181 121.223 -0.123 0.000 2.079 227 L HA -0.181 4.159 4.340 0.000 0.000 0.210 227 L C 2.612 179.454 176.870 -0.048 0.000 1.081 227 L CA 1.260 56.036 54.840 -0.106 0.000 0.752 227 L CB -0.371 41.565 42.059 -0.205 0.000 0.896 227 L HN 0.478 nan 8.230 nan 0.000 0.433 228 L N -1.056 120.096 121.223 -0.118 0.000 2.156 228 L HA -0.165 4.175 4.340 0.000 0.000 0.208 228 L C 2.465 179.234 176.870 -0.168 0.000 1.095 228 L CA 1.130 55.860 54.840 -0.184 0.000 0.770 228 L CB -0.126 41.805 42.059 -0.213 0.000 0.914 228 L HN 0.214 nan 8.230 nan 0.000 0.439 229 T N -0.531 113.939 114.554 -0.140 0.000 2.737 229 T HA -0.232 4.118 4.350 0.000 0.000 0.265 229 T C 1.810 176.431 174.700 -0.131 0.000 1.038 229 T CA 1.549 63.565 62.100 -0.140 0.000 1.144 229 T CB -0.102 68.677 68.868 -0.148 0.000 0.866 229 T HN 0.277 nan 8.240 nan 0.000 0.434 230 K N 0.381 120.692 120.400 -0.148 0.000 2.020 230 K HA -0.228 4.092 4.320 0.000 0.000 0.212 230 K C 2.135 178.574 176.600 -0.269 0.000 1.050 230 K CA 1.713 57.867 56.287 -0.223 0.000 0.929 230 K CB -0.213 32.106 32.500 -0.303 0.000 0.714 230 K HN 0.486 nan 8.250 nan 0.000 0.443 231 H N -1.031 117.965 119.070 -0.124 0.000 2.482 231 H HA 0.013 4.569 4.556 0.000 0.000 0.286 231 H C 1.600 176.866 175.328 -0.105 0.000 1.017 231 H CA 1.306 57.289 56.048 -0.109 0.000 1.322 231 H CB 0.369 30.059 29.762 -0.119 0.000 1.426 231 H HN 0.263 nan 8.280 nan 0.000 0.546 232 T N 0.208 114.742 114.554 -0.033 0.000 3.081 232 T HA 0.053 4.403 4.350 0.000 0.000 0.255 232 T C 0.946 175.621 174.700 -0.041 0.000 1.113 232 T CA -0.168 61.899 62.100 -0.054 0.000 1.082 232 T CB 0.274 69.056 68.868 -0.144 0.000 0.939 232 T HN 0.318 nan 8.240 nan 0.000 0.506 233 R N 0.779 121.244 120.500 -0.059 0.000 3.627 233 R HA -0.150 4.190 4.340 0.000 0.000 0.281 233 R C -0.689 175.583 176.300 -0.047 0.000 1.140 233 R CA 0.814 56.882 56.100 -0.053 0.000 0.761 233 R CB -1.274 29.005 30.300 -0.035 0.000 1.181 233 R HN 0.389 nan 8.270 nan 0.000 0.472 234 K N -0.181 120.182 120.400 -0.062 0.000 2.426 234 K HA 0.384 4.704 4.320 0.000 0.000 0.251 234 K C -0.314 176.232 176.600 -0.090 0.000 0.941 234 K CA -0.914 55.340 56.287 -0.055 0.000 0.808 234 K CB 2.672 35.152 32.500 -0.034 0.000 1.265 234 K HN -0.179 nan 8.250 nan 0.000 0.432 235 V N 3.014 122.873 119.914 -0.091 0.000 2.421 235 V HA 0.089 4.209 4.120 0.000 0.000 0.271 235 V C -0.243 175.731 176.094 -0.199 0.000 1.031 235 V CA -0.277 61.924 62.300 -0.164 0.000 1.032 235 V CB 0.529 32.281 31.823 -0.118 0.000 1.009 235 V HN 0.400 nan 8.190 nan 0.000 0.477 236 V N 5.793 125.540 119.914 -0.278 0.000 2.487 236 V HA 0.513 4.633 4.120 0.000 0.000 0.298 236 V C -0.377 175.547 176.094 -0.283 0.000 1.028 236 V CA -0.680 61.502 62.300 -0.196 0.000 0.860 236 V CB 1.689 33.442 31.823 -0.117 0.000 0.991 236 V HN 0.803 nan 8.190 nan 0.000 0.427 237 H N 1.754 120.835 119.070 0.019 0.000 2.569 237 H HA 0.369 4.925 4.556 0.000 0.000 0.357 237 H C -0.780 174.571 175.328 0.039 0.000 1.153 237 H CA -0.879 55.184 56.048 0.025 0.000 1.193 237 H CB 2.217 31.990 29.762 0.020 0.000 1.602 237 H HN 0.743 nan 8.280 nan 0.000 0.523 238 D N 1.012 121.534 120.400 0.202 0.000 2.371 238 D HA 0.129 4.769 4.640 0.000 0.000 0.256 238 D C 0.787 177.152 176.300 0.107 0.000 1.193 238 D CA -0.089 53.994 54.000 0.139 0.000 0.881 238 D CB 0.837 41.712 40.800 0.125 0.000 1.143 238 D HN 0.585 nan 8.370 nan 0.000 0.473 239 A N 4.450 127.328 122.820 0.095 0.000 2.209 239 A HA -0.049 4.271 4.320 0.000 0.000 0.212 239 A C 1.000 178.591 177.584 0.012 0.000 1.158 239 A CA 0.369 52.436 52.037 0.051 0.000 0.742 239 A CB -0.545 18.485 19.000 0.049 0.000 0.790 239 A HN 0.799 nan 8.150 nan 0.000 0.472 240 K N -1.978 118.444 120.400 0.037 0.000 3.071 240 K HA -0.210 4.110 4.320 0.000 0.000 0.262 240 K C -0.090 176.480 176.600 -0.050 0.000 0.977 240 K CA 0.610 56.911 56.287 0.025 0.000 0.721 240 K CB -1.527 30.981 32.500 0.013 0.000 1.293 240 K HN 0.531 nan 8.250 nan 0.000 0.475 241 M N 0.185 119.711 119.600 -0.124 0.000 2.232 241 M HA 0.068 4.548 4.480 0.000 0.000 0.321 241 M C 0.475 176.528 176.300 -0.412 0.000 1.101 241 M CA 1.104 56.152 55.300 -0.421 0.000 1.181 241 M CB 1.140 33.176 32.600 -0.940 0.000 1.432 241 M HN 0.132 nan 8.290 nan 0.000 0.457 242 T N 3.764 117.995 114.554 -0.538 0.000 2.907 242 T HA 0.557 4.907 4.350 0.000 0.000 0.292 242 T C -2.669 171.732 174.700 -0.499 0.000 1.043 242 T CA -1.271 60.513 62.100 -0.527 0.000 1.003 242 T CB 1.647 70.329 68.868 -0.309 0.000 1.084 242 T HN 0.342 nan 8.240 nan 0.000 0.483 243 P HA 0.222 nan 4.420 nan 0.000 0.263 243 P C 0.310 177.509 177.300 -0.169 0.000 1.247 243 P CA 0.741 63.666 63.100 -0.290 0.000 0.876 243 P CB 0.357 31.856 31.700 -0.335 0.000 0.928 244 E N 2.082 122.226 120.200 -0.092 0.000 1.634 244 E HA -0.138 4.212 4.350 0.000 0.000 0.243 244 E C 0.407 176.969 176.600 -0.063 0.000 1.058 244 E CA 0.041 56.398 56.400 -0.071 0.000 1.567 244 E CB -0.997 28.647 29.700 -0.093 0.000 4.096 244 E HN 0.189 nan 8.360 nan 0.000 0.872 245 D N 0.649 120.971 120.400 -0.131 0.000 2.116 245 D HA -0.174 4.466 4.640 0.000 0.000 0.193 245 D C 1.782 178.039 176.300 -0.071 0.000 0.998 245 D CA 1.877 55.790 54.000 -0.145 0.000 0.836 245 D CB -0.447 40.194 40.800 -0.266 0.000 0.951 245 D HN 0.374 nan 8.370 nan 0.000 0.449 246 Y N 1.378 121.633 120.300 -0.075 0.000 2.256 246 Y HA -0.138 4.412 4.550 0.000 0.000 0.288 246 Y C 1.748 177.624 175.900 -0.040 0.000 1.155 246 Y CA 0.576 58.648 58.100 -0.047 0.000 1.203 246 Y CB -0.017 38.403 38.460 -0.067 0.000 0.980 246 Y HN -0.001 nan 8.280 nan 0.000 0.530 247 E N 1.059 121.321 120.200 0.103 0.000 2.322 247 E HA 0.005 4.355 4.350 0.000 0.000 0.195 247 E C -0.154 176.464 176.600 0.029 0.000 1.198 247 E CA 0.327 56.754 56.400 0.045 0.000 1.132 247 E CB -0.078 29.630 29.700 0.013 0.000 1.213 247 E HN 0.437 nan 8.360 nan 0.000 0.450 257 L N 0.007 121.117 121.223 -0.188 0.000 2.993 257 L HA 0.684 5.024 4.340 0.000 0.000 0.264 257 L C 1.701 178.349 176.870 -0.369 0.000 1.154 257 L CA 0.957 55.620 54.840 -0.295 0.000 0.972 257 L CB 0.361 42.308 42.059 -0.187 0.000 1.373 257 L HN 0.179 nan 8.230 nan 0.000 0.564 258 A N 0.832 123.500 122.820 -0.253 0.000 2.121 258 A HA -0.110 4.210 4.320 0.000 0.000 0.218 258 A C 1.691 179.213 177.584 -0.103 0.000 1.154 258 A CA 1.417 53.374 52.037 -0.134 0.000 0.679 258 A CB -0.598 18.389 19.000 -0.021 0.000 0.795 258 A HN 0.606 nan 8.150 nan 0.000 0.458 259 N N -0.391 118.158 118.700 -0.251 0.000 2.309 259 N HA -0.065 4.675 4.740 0.000 0.000 0.182 259 N C 1.654 176.873 175.510 -0.485 0.000 1.018 259 N CA 1.229 54.108 53.050 -0.286 0.000 0.876 259 N CB -0.335 37.944 38.487 -0.346 0.000 0.972 259 N HN 0.554 nan 8.380 nan 0.000 0.434 260 M N -0.472 118.676 119.600 -0.754 0.000 2.117 260 M HA -0.138 4.342 4.480 0.000 0.000 0.262 260 M C 1.913 178.135 176.300 -0.130 0.000 1.065 260 M CA 1.236 56.143 55.300 -0.654 0.000 1.114 260 M CB -0.325 31.983 32.600 -0.486 0.000 1.361 260 M HN 0.019 nan 8.290 nan 0.000 0.408 261 F N 1.274 121.123 119.950 -0.167 0.000 2.069 261 F HA -0.233 4.294 4.527 0.000 0.000 0.298 261 F C 2.395 178.200 175.800 0.009 0.000 1.113 261 F CA 1.826 59.817 58.000 -0.015 0.000 1.214 261 F CB -0.340 38.668 39.000 0.014 0.000 0.978 261 F HN -0.054 nan 8.300 nan 0.000 0.474 262 R N -1.095 119.634 120.500 0.381 0.000 2.120 262 R HA -0.188 4.152 4.340 0.000 0.000 0.234 262 R C 2.248 178.610 176.300 0.104 0.000 1.123 262 R CA 1.660 57.918 56.100 0.263 0.000 0.975 262 R CB -0.816 29.606 30.300 0.203 0.000 0.866 262 R HN 0.425 nan 8.270 nan 0.000 0.446 263 F N 0.180 120.104 119.950 -0.042 0.000 2.146 263 F HA -0.176 4.351 4.527 0.000 0.000 0.298 263 F C 1.544 177.241 175.800 -0.173 0.000 1.096 263 F CA 1.246 59.206 58.000 -0.067 0.000 1.275 263 F CB -0.245 38.795 39.000 0.067 0.000 1.008 263 F HN -0.099 nan 8.300 nan 0.000 0.480 264 Y N 0.445 120.665 120.300 -0.134 0.000 2.293 264 Y HA -0.000 4.550 4.550 0.000 0.000 0.291 264 Y C 2.580 178.264 175.900 -0.360 0.000 1.137 264 Y CA 0.725 58.640 58.100 -0.308 0.000 1.202 264 Y CB -1.481 36.826 38.460 -0.255 0.000 0.990 264 Y HN 0.164 nan 8.280 nan 0.000 0.537 265 A N -0.657 122.035 122.820 -0.214 0.000 2.125 265 A HA -0.113 4.207 4.320 0.000 0.000 0.219 265 A C 1.917 179.403 177.584 -0.164 0.000 1.156 265 A CA 1.044 52.961 52.037 -0.201 0.000 0.671 265 A CB -0.789 18.132 19.000 -0.133 0.000 0.794 265 A HN 0.363 nan 8.150 nan 0.000 0.459 266 L N -0.781 120.297 121.223 -0.241 0.000 2.552 266 L HA 0.103 4.443 4.340 0.000 0.000 0.227 266 L C 0.752 177.482 176.870 -0.233 0.000 1.146 266 L CA 0.558 55.254 54.840 -0.241 0.000 0.858 266 L CB -0.643 41.211 42.059 -0.341 0.000 0.969 266 L HN 0.429 nan 8.230 nan 0.000 0.451 267 R N -0.410 119.955 120.500 -0.226 0.000 3.059 267 R HA -0.150 4.190 4.340 0.000 0.000 0.251 267 R C -2.132 174.076 176.300 -0.154 0.000 0.886 267 R CA 0.146 56.152 56.100 -0.156 0.000 0.634 267 R CB -1.934 28.301 30.300 -0.108 0.000 1.282 267 R HN 0.288 nan 8.270 nan 0.000 0.487 268 P HA 0.020 nan 4.420 nan 0.000 0.269 268 P C -0.278 177.003 177.300 -0.030 0.000 1.209 268 P CA -0.052 62.974 63.100 -0.124 0.000 0.776 268 P CB 0.616 32.237 31.700 -0.131 0.000 0.876 269 D N 2.288 122.692 120.400 0.006 0.000 2.434 269 D HA 0.117 4.757 4.640 0.000 0.000 0.252 269 D C 0.157 176.477 176.300 0.033 0.000 1.185 269 D CA 0.670 54.686 54.000 0.026 0.000 0.886 269 D CB 0.217 41.047 40.800 0.050 0.000 1.148 269 D HN 0.066 nan 8.370 nan 0.000 0.483 270 R N 2.503 123.017 120.500 0.025 0.000 2.538 270 R HA 0.294 4.635 4.340 0.000 0.000 0.292 270 R C -1.293 175.021 176.300 0.022 0.000 1.008 270 R CA -0.828 55.286 56.100 0.024 0.000 0.896 270 R CB 1.643 31.953 30.300 0.015 0.000 1.187 270 R HN 0.356 nan 8.270 nan 0.000 0.440 271 D N 3.409 123.825 120.400 0.026 0.000 2.427 271 D HA 0.188 4.828 4.640 0.000 0.000 0.226 271 D C 1.512 177.826 176.300 0.023 0.000 1.076 271 D CA -0.556 53.460 54.000 0.027 0.000 0.849 271 D CB 0.861 41.682 40.800 0.034 0.000 1.052 271 D HN 0.596 nan 8.370 nan 0.000 0.515 272 I N 0.725 121.307 120.570 0.020 0.000 2.286 272 I HA -0.023 4.147 4.170 0.000 0.000 0.245 272 I C 1.785 177.918 176.117 0.027 0.000 1.104 272 I CA 0.544 61.857 61.300 0.022 0.000 1.397 272 I CB -0.081 37.929 38.000 0.017 0.000 1.072 272 I HN 0.303 nan 8.210 nan 0.000 0.417 273 E N 1.029 121.246 120.200 0.028 0.000 2.049 273 E HA -0.266 4.084 4.350 0.000 0.000 0.198 273 E C 2.204 178.825 176.600 0.036 0.000 1.007 273 E CA 1.862 58.281 56.400 0.032 0.000 0.809 273 E CB -0.158 29.561 29.700 0.032 0.000 0.749 273 E HN 0.470 nan 8.360 nan 0.000 0.450 274 L N 0.799 122.044 121.223 0.037 0.000 2.046 274 L HA -0.165 4.175 4.340 0.000 0.000 0.208 274 L C 2.272 179.154 176.870 0.021 0.000 1.077 274 L CA 1.959 56.823 54.840 0.040 0.000 0.747 274 L CB -0.848 41.237 42.059 0.044 0.000 0.896 274 L HN 0.103 nan 8.230 nan 0.000 0.432 275 T N -0.059 114.504 114.554 0.017 0.000 2.684 275 T HA -0.211 4.139 4.350 0.000 0.000 0.267 275 T C 1.924 176.633 174.700 0.015 0.000 1.036 275 T CA 1.921 64.026 62.100 0.009 0.000 1.148 275 T CB -0.383 68.493 68.868 0.015 0.000 0.863 275 T HN 0.323 nan 8.240 nan 0.000 0.436 276 L N 0.100 121.339 121.223 0.027 0.000 2.362 276 L HA -0.005 4.335 4.340 0.000 0.000 0.219 276 L C 2.801 179.691 176.870 0.034 0.000 1.134 276 L CA 0.983 55.843 54.840 0.034 0.000 0.807 276 L CB -0.407 41.675 42.059 0.039 0.000 0.927 276 L HN 0.171 nan 8.230 nan 0.000 0.447 277 R N -0.021 120.500 120.500 0.035 0.000 2.062 277 R HA -0.022 4.318 4.340 0.000 0.000 0.226 277 R C 2.268 178.589 176.300 0.036 0.000 1.125 277 R CA 0.946 57.073 56.100 0.045 0.000 0.966 277 R CB -0.164 30.175 30.300 0.065 0.000 0.861 277 R HN 0.280 nan 8.270 nan 0.000 0.433 278 L N 0.214 121.442 121.223 0.008 0.000 2.201 278 L HA -0.088 4.252 4.340 0.000 0.000 0.212 278 L C 0.557 177.423 176.870 -0.006 0.000 1.105 278 L CA 0.716 55.540 54.840 -0.026 0.000 0.775 278 L CB -0.174 41.828 42.059 -0.096 0.000 0.913 278 L HN 0.153 nan 8.230 nan 0.000 0.440 279 N N -1.096 117.608 118.700 0.006 0.000 2.685 279 N HA 0.190 4.930 4.740 0.000 0.000 0.252 279 N C -2.219 173.308 175.510 0.028 0.000 1.261 279 N CA -1.509 51.549 53.050 0.014 0.000 0.768 279 N CB 1.159 39.649 38.487 0.005 0.000 1.304 279 N HN -0.270 nan 8.380 nan 0.000 0.536 280 P HA -0.063 nan 4.420 nan 0.000 0.223 280 P C 0.335 177.661 177.300 0.045 0.000 1.144 280 P CA 1.186 64.309 63.100 0.038 0.000 0.783 280 P CB 0.312 32.034 31.700 0.035 0.000 0.771 281 K N -0.980 119.447 120.400 0.044 0.000 2.404 281 K HA 0.253 4.573 4.320 0.000 0.000 0.194 281 K C 0.689 177.332 176.600 0.072 0.000 1.023 281 K CA -0.260 56.060 56.287 0.054 0.000 1.094 281 K CB 0.140 32.667 32.500 0.047 0.000 0.841 281 K HN 0.043 nan 8.250 nan 0.000 0.523 282 A N 1.891 124.751 122.820 0.067 0.000 2.524 282 A HA 0.152 4.472 4.320 0.000 0.000 0.250 282 A C 0.122 177.782 177.584 0.127 0.000 1.078 282 A CA -0.074 52.012 52.037 0.081 0.000 0.761 282 A CB -0.091 18.941 19.000 0.053 0.000 1.012 282 A HN 0.218 nan 8.150 nan 0.000 0.500 283 L N 2.332 123.669 121.223 0.191 0.000 2.418 283 L HA 0.407 4.747 4.340 0.000 0.000 0.265 283 L C 1.272 178.345 176.870 0.339 0.000 1.143 283 L CA -0.512 54.488 54.840 0.266 0.000 0.809 283 L CB 1.057 43.339 42.059 0.373 0.000 1.124 283 L HN 0.878 nan 8.230 nan 0.000 0.456 284 T N -1.482 113.249 114.554 0.294 0.000 2.881 284 T HA 0.219 4.569 4.350 0.000 0.000 0.278 284 T C 0.867 175.697 174.700 0.217 0.000 0.982 284 T CA -0.805 61.470 62.100 0.292 0.000 0.989 284 T CB 1.311 70.290 68.868 0.186 0.000 1.058 284 T HN 0.475 nan 8.240 nan 0.000 0.529 285 L N 0.643 121.850 121.223 -0.027 0.000 2.043 285 L HA -0.068 4.272 4.340 0.000 0.000 0.212 285 L C 2.030 178.723 176.870 -0.295 0.000 1.075 285 L CA 2.277 56.715 54.840 -0.670 0.000 0.752 285 L CB -1.203 40.439 42.059 -0.696 0.000 0.891 285 L HN 0.927 nan 8.230 nan 0.000 0.432 286 D N -1.163 119.162 120.400 -0.125 0.000 2.084 286 D HA -0.215 4.425 4.640 0.000 0.000 0.194 286 D C 2.152 178.422 176.300 -0.051 0.000 0.990 286 D CA 1.623 55.590 54.000 -0.055 0.000 0.826 286 D CB -0.098 40.726 40.800 0.039 0.000 0.971 286 D HN 0.558 nan 8.370 nan 0.000 0.453 287 Q N -1.128 118.703 119.800 0.051 0.000 2.135 287 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 287 Q C 1.986 178.043 176.000 0.095 0.000 0.981 287 Q CA 1.345 57.194 55.803 0.075 0.000 0.856 287 Q CB -0.319 28.497 28.738 0.129 0.000 0.902 287 Q HN 0.479 nan 8.270 nan 0.000 0.425 288 W N 1.031 122.319 121.300 -0.019 0.000 2.388 288 W HA -0.105 4.555 4.660 0.000 0.000 0.294 288 W C 1.448 177.985 176.519 0.030 0.000 1.212 288 W CA 1.038 58.432 57.345 0.082 0.000 1.271 288 W CB -0.025 29.489 29.460 0.089 0.000 1.126 288 W HN 0.029 nan 8.180 nan 0.000 0.535 289 L N 0.411 121.594 121.223 -0.067 0.000 2.291 289 L HA -0.146 4.194 4.340 0.000 0.000 0.214 289 L C 2.568 179.129 176.870 -0.514 0.000 1.120 289 L CA 0.935 55.574 54.840 -0.335 0.000 0.799 289 L CB -0.615 41.142 42.059 -0.504 0.000 0.925 289 L HN -0.066 nan 8.230 nan 0.000 0.446 290 E N 0.042 119.953 120.200 -0.481 0.000 2.047 290 E HA -0.251 4.099 4.350 0.000 0.000 0.191 290 E C 1.952 178.442 176.600 -0.183 0.000 0.987 290 E CA 1.079 57.332 56.400 -0.244 0.000 0.799 290 E CB 0.059 29.711 29.700 -0.080 0.000 0.752 290 E HN 0.315 nan 8.360 nan 0.000 0.449 291 Q N -0.325 119.338 119.800 -0.228 0.000 2.444 291 Q HA -0.062 4.278 4.340 0.000 0.000 0.206 291 Q C 0.539 176.130 176.000 -0.683 0.000 0.948 291 Q CA 0.896 56.483 55.803 -0.359 0.000 0.946 291 Q CB 0.089 28.636 28.738 -0.317 0.000 1.027 291 Q HN 0.306 nan 8.270 nan 0.000 0.513 292 H N -1.826 116.994 119.070 -0.417 0.000 3.540 292 H HA 0.099 4.655 4.556 0.000 0.000 0.259 292 H C 0.831 176.052 175.328 -0.178 0.000 1.197 292 H CA 0.549 56.330 56.048 -0.446 0.000 1.136 292 H CB 0.579 29.739 29.762 -1.004 0.000 1.605 292 H HN 0.343 nan 8.280 nan 0.000 0.657 293 K N 0.997 121.390 120.400 -0.012 0.000 2.218 293 K HA -0.083 4.237 4.320 0.000 0.000 0.205 293 K C 2.045 178.748 176.600 0.172 0.000 1.046 293 K CA 1.546 57.914 56.287 0.135 0.000 0.933 293 K CB -0.316 32.219 32.500 0.059 0.000 0.728 293 K HN 0.088 nan 8.250 nan 0.000 0.454 294 G N 1.860 110.688 108.800 0.047 0.000 2.432 294 G HA2 -0.211 3.749 3.960 0.000 0.000 0.219 294 G HA3 -0.211 3.749 3.960 0.000 0.000 0.219 294 G C 0.864 175.780 174.900 0.027 0.000 1.135 294 G CA 0.830 45.945 45.100 0.025 0.000 0.767 294 G HN 0.331 nan 8.290 nan 0.000 0.550 295 D N -0.229 120.163 120.400 -0.013 0.000 2.378 295 D HA 0.090 4.730 4.640 0.000 0.000 0.227 295 D C 0.282 176.444 176.300 -0.229 0.000 1.012 295 D CA 0.300 54.226 54.000 -0.123 0.000 0.905 295 D CB 0.079 40.770 40.800 -0.182 0.000 0.895 295 D HN 0.267 nan 8.370 nan 0.000 0.532 296 F N 0.000 119.957 119.950 0.011 0.000 2.286 296 F HA 0.000 4.527 4.527 0.000 0.000 0.279 296 F CA 0.000 58.016 58.000 0.026 0.000 1.383 296 F CB 0.000 39.018 39.000 0.030 0.000 1.145 296 F HN 0.000 nan 8.300 nan 0.000 0.574