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 2q2q_1_F DATA FIRST_RESID 2 DATA SEQUENCE TLKGKTALVT GSTSGIGLGI AQVLARAGAN IVLNGFGDPA PALAEIARHG DATA SEQUENCE VKAVHHPADL SDVAQIEALF ALAEREFGGV DILVNNAGIQ HVAPVEQFPL DATA SEQUENCE ESWDKIIALN LSAVFHGTRL ALPGMRARNW GRIINIASVH GLVGSTGKAA DATA SEQUENCE YVAAKHGVVG LTKVVGLETA TSNVTCNAIC PGWVLTPLXX XXXXXXXXXX DATA SEQUENCE XXXXXAQHDL LAEKQPSLAF VTPEHLGELV LFLCSEAGSQ VRGAAWNVDG DATA SEQUENCE GWLAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.639 174.700 -0.101 0.000 1.109 2 T CA 0.000 62.059 62.100 -0.068 0.000 1.349 2 T CB 0.000 68.842 68.868 -0.043 0.000 0.612 3 L N 1.697 122.867 121.223 -0.088 0.000 2.700 3 L HA 0.440 4.780 4.340 0.000 0.000 0.234 3 L C 0.191 176.996 176.870 -0.109 0.000 1.156 3 L CA -0.542 54.233 54.840 -0.108 0.000 0.946 3 L CB 0.088 42.105 42.059 -0.070 0.000 1.216 3 L HN 0.132 nan 8.230 nan 0.000 0.493 4 K N 1.307 121.650 120.400 -0.094 0.000 2.484 4 K HA 0.161 4.481 4.320 0.000 0.000 0.280 4 K C 1.148 177.690 176.600 -0.096 0.000 1.013 4 K CA 0.904 57.145 56.287 -0.078 0.000 1.029 4 K CB 0.667 33.132 32.500 -0.058 0.000 0.902 4 K HN 0.306 nan 8.250 nan 0.000 0.481 5 G N 1.811 110.564 108.800 -0.078 0.000 2.194 5 G HA2 -0.201 3.759 3.960 0.000 0.000 0.236 5 G HA3 -0.201 3.759 3.960 0.000 0.000 0.236 5 G C -0.096 174.751 174.900 -0.087 0.000 0.987 5 G CA -0.111 44.946 45.100 -0.073 0.000 0.635 5 G HN 0.422 nan 8.290 nan 0.000 0.520 6 K N 1.188 121.521 120.400 -0.112 0.000 2.098 6 K HA 0.704 5.024 4.320 0.000 0.000 0.258 6 K C -0.009 176.513 176.600 -0.130 0.000 0.973 6 K CA -0.226 56.000 56.287 -0.102 0.000 0.898 6 K CB 1.273 33.713 32.500 -0.100 0.000 1.057 6 K HN 0.136 nan 8.250 nan 0.000 0.447 7 T N 0.839 115.319 114.554 -0.123 0.000 2.779 7 T HA 0.595 4.946 4.350 0.000 0.000 0.280 7 T C -0.556 174.065 174.700 -0.132 0.000 0.987 7 T CA -0.715 61.241 62.100 -0.241 0.000 0.966 7 T CB 1.414 70.130 68.868 -0.253 0.000 0.933 7 T HN 0.520 nan 8.240 nan 0.000 0.442 8 A N 3.559 126.279 122.820 -0.166 0.000 2.303 8 A HA 0.768 5.088 4.320 0.000 0.000 0.320 8 A C -0.658 176.854 177.584 -0.120 0.000 1.192 8 A CA -0.724 51.259 52.037 -0.091 0.000 0.821 8 A CB 0.651 19.611 19.000 -0.068 0.000 1.188 8 A HN 0.890 nan 8.150 nan 0.000 0.492 9 L N 3.945 125.111 121.223 -0.094 0.000 2.280 9 L HA 0.655 4.995 4.340 0.000 0.000 0.287 9 L C -1.344 175.471 176.870 -0.092 0.000 1.023 9 L CA -0.590 54.168 54.840 -0.136 0.000 0.819 9 L CB 1.395 43.310 42.059 -0.240 0.000 1.212 9 L HN 0.430 nan 8.230 nan 0.000 0.420 10 V N 3.428 123.294 119.914 -0.080 0.000 2.350 10 V HA 0.324 4.444 4.120 0.000 0.000 0.285 10 V C 0.486 176.546 176.094 -0.055 0.000 1.014 10 V CA -0.594 61.677 62.300 -0.047 0.000 0.831 10 V CB 1.519 33.327 31.823 -0.025 0.000 1.000 10 V HN 0.852 nan 8.190 nan 0.000 0.433 11 T N 1.046 115.571 114.554 -0.048 0.000 2.898 11 T HA 0.458 4.808 4.350 0.000 0.000 0.301 11 T C 1.107 175.776 174.700 -0.052 0.000 1.049 11 T CA 0.388 62.453 62.100 -0.059 0.000 1.095 11 T CB 1.162 70.010 68.868 -0.032 0.000 0.976 11 T HN 1.954 nan 8.240 nan 0.000 0.539 12 G N 1.588 110.337 108.800 -0.085 0.000 2.393 12 G HA2 -0.220 3.740 3.960 0.000 0.000 0.299 12 G HA3 -0.220 3.740 3.960 0.000 0.000 0.299 12 G C 0.407 175.292 174.900 -0.024 0.000 0.990 12 G CA 0.246 45.299 45.100 -0.077 0.000 1.118 12 G HN 1.587 nan 8.290 nan 0.000 0.513 13 S N -1.481 114.217 115.700 -0.004 0.000 2.601 13 S HA 0.251 4.721 4.470 0.000 0.000 0.244 13 S C 1.748 176.371 174.600 0.038 0.000 1.001 13 S CA 0.738 58.950 58.200 0.019 0.000 0.984 13 S CB 0.480 63.692 63.200 0.019 0.000 0.842 13 S HN 0.946 nan 8.310 nan 0.000 0.474 14 T N -0.376 114.202 114.554 0.040 0.000 3.023 14 T HA 0.168 4.518 4.350 0.000 0.000 0.266 14 T C 0.944 175.654 174.700 0.017 0.000 1.093 14 T CA 0.675 62.791 62.100 0.027 0.000 1.129 14 T CB -0.270 68.611 68.868 0.021 0.000 0.899 14 T HN 0.602 nan 8.240 nan 0.000 0.491 15 S N -1.108 114.605 115.700 0.021 0.000 2.705 15 S HA 0.667 5.137 4.470 0.000 0.000 0.280 15 S C 0.772 175.384 174.600 0.021 0.000 1.174 15 S CA -0.149 58.062 58.200 0.020 0.000 0.823 15 S CB 1.200 64.414 63.200 0.024 0.000 1.162 15 S HN 1.085 nan 8.310 nan 0.000 0.487 16 G N 1.438 110.248 108.800 0.016 0.000 2.652 16 G HA2 -0.313 3.647 3.960 0.000 0.000 0.318 16 G HA3 -0.313 3.647 3.960 0.000 0.000 0.318 16 G C 0.871 175.784 174.900 0.022 0.000 1.295 16 G CA 0.685 45.795 45.100 0.016 0.000 0.999 16 G HN 1.195 nan 8.290 nan 0.000 0.548 17 I N 1.635 122.225 120.570 0.033 0.000 2.226 17 I HA -0.090 4.080 4.170 0.000 0.000 0.245 17 I C 3.093 179.230 176.117 0.033 0.000 1.100 17 I CA 1.860 63.183 61.300 0.039 0.000 1.374 17 I CB -0.772 37.260 38.000 0.053 0.000 1.057 17 I HN 0.598 nan 8.210 nan 0.000 0.413 18 G N 0.852 109.668 108.800 0.028 0.000 2.408 18 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 18 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 18 G C 1.630 176.543 174.900 0.022 0.000 1.150 18 G CA 0.345 45.457 45.100 0.020 0.000 0.776 18 G HN 0.223 nan 8.290 nan 0.000 0.542 19 L N 1.676 122.914 121.223 0.024 0.000 2.043 19 L HA 0.055 4.395 4.340 0.000 0.000 0.212 19 L C 2.745 179.635 176.870 0.033 0.000 1.075 19 L CA 2.422 57.279 54.840 0.029 0.000 0.752 19 L CB -0.966 41.108 42.059 0.025 0.000 0.891 19 L HN 0.172 nan 8.230 nan 0.000 0.432 20 G N -0.942 107.877 108.800 0.030 0.000 2.421 20 G HA2 -0.166 3.794 3.960 0.000 0.000 0.217 20 G HA3 -0.166 3.794 3.960 0.000 0.000 0.217 20 G C 1.632 176.553 174.900 0.036 0.000 1.143 20 G CA 0.881 46.001 45.100 0.034 0.000 0.784 20 G HN 0.457 nan 8.290 nan 0.000 0.541 21 I N 1.289 121.879 120.570 0.033 0.000 2.163 21 I HA -0.131 4.039 4.170 0.000 0.000 0.240 21 I C 3.324 179.452 176.117 0.018 0.000 1.081 21 I CA 0.905 62.223 61.300 0.030 0.000 1.353 21 I CB -0.313 37.704 38.000 0.029 0.000 1.054 21 I HN 0.228 nan 8.210 nan 0.000 0.407 22 A N 0.658 123.487 122.820 0.016 0.000 1.896 22 A HA -0.365 3.956 4.320 0.000 0.000 0.220 22 A C 2.331 179.925 177.584 0.016 0.000 1.206 22 A CA 2.508 54.552 52.037 0.012 0.000 0.647 22 A CB -1.119 17.893 19.000 0.021 0.000 0.828 22 A HN 0.618 nan 8.150 nan 0.000 0.455 23 Q N -0.097 119.727 119.800 0.039 0.000 2.096 23 Q HA -0.188 4.152 4.340 0.000 0.000 0.208 23 Q C 2.002 177.964 176.000 -0.063 0.000 0.993 23 Q CA 2.728 58.565 55.803 0.056 0.000 0.862 23 Q CB -0.491 28.307 28.738 0.100 0.000 0.915 23 Q HN 0.419 nan 8.270 nan 0.000 0.416 24 V N 0.987 120.882 119.914 -0.032 0.000 2.379 24 V HA -0.226 3.895 4.120 0.000 0.000 0.245 24 V C 2.535 178.584 176.094 -0.074 0.000 1.044 24 V CA 1.091 63.361 62.300 -0.050 0.000 1.036 24 V CB -0.518 31.310 31.823 0.009 0.000 0.664 24 V HN 0.271 nan 8.190 nan 0.000 0.453 25 L N 0.564 121.759 121.223 -0.047 0.000 2.042 25 L HA -0.138 4.202 4.340 0.000 0.000 0.210 25 L C 2.651 179.471 176.870 -0.084 0.000 1.076 25 L CA 2.366 57.176 54.840 -0.049 0.000 0.749 25 L CB -1.670 40.371 42.059 -0.032 0.000 0.893 25 L HN 0.324 nan 8.230 nan 0.000 0.432 26 A N -0.773 121.989 122.820 -0.098 0.000 1.902 26 A HA -0.251 4.070 4.320 0.000 0.000 0.217 26 A C 2.545 180.003 177.584 -0.211 0.000 1.181 26 A CA 1.783 53.763 52.037 -0.095 0.000 0.623 26 A CB -0.567 18.446 19.000 0.022 0.000 0.818 26 A HN 0.387 nan 8.150 nan 0.000 0.443 27 R N -0.292 119.941 120.500 -0.445 0.000 2.120 27 R HA -0.061 4.280 4.340 0.000 0.000 0.234 27 R C 1.914 178.108 176.300 -0.178 0.000 1.123 27 R CA 1.256 57.083 56.100 -0.455 0.000 0.975 27 R CB -0.334 29.668 30.300 -0.498 0.000 0.866 27 R HN 0.419 nan 8.270 nan 0.000 0.446 28 A N -0.453 122.291 122.820 -0.127 0.000 2.235 28 A HA 0.177 4.497 4.320 0.000 0.000 0.208 28 A C 1.299 178.844 177.584 -0.065 0.000 1.172 28 A CA 0.863 52.857 52.037 -0.072 0.000 0.786 28 A CB -0.199 18.771 19.000 -0.049 0.000 0.804 28 A HN 0.615 nan 8.150 nan 0.000 0.479 29 G N -2.389 106.370 108.800 -0.069 0.000 2.179 29 G HA2 0.125 4.085 3.960 0.000 0.000 0.220 29 G HA3 0.125 4.085 3.960 0.000 0.000 0.220 29 G C 0.406 175.268 174.900 -0.063 0.000 0.990 29 G CA 0.106 45.175 45.100 -0.052 0.000 0.646 29 G HN 1.559 nan 8.290 nan 0.000 0.517 30 A N 0.335 123.109 122.820 -0.076 0.000 2.425 30 A HA 0.574 4.895 4.320 0.000 0.000 0.249 30 A C 0.609 178.116 177.584 -0.128 0.000 1.084 30 A CA -0.084 51.892 52.037 -0.100 0.000 0.781 30 A CB 0.231 19.177 19.000 -0.090 0.000 1.019 30 A HN 0.370 nan 8.150 nan 0.000 0.490 31 N N 0.801 119.375 118.700 -0.211 0.000 2.508 31 N HA 0.309 5.049 4.740 0.000 0.000 0.264 31 N C -0.504 174.741 175.510 -0.442 0.000 1.216 31 N CA 0.219 53.049 53.050 -0.367 0.000 0.943 31 N CB 0.737 38.787 38.487 -0.729 0.000 1.113 31 N HN 0.426 nan 8.380 nan 0.000 0.447 32 I N 1.405 121.749 120.570 -0.377 0.000 2.533 32 I HA 0.266 4.436 4.170 0.000 0.000 0.290 32 I C -0.440 175.599 176.117 -0.130 0.000 1.056 32 I CA -0.741 60.433 61.300 -0.210 0.000 1.057 32 I CB 1.756 39.718 38.000 -0.064 0.000 1.240 32 I HN 0.029 nan 8.210 nan 0.000 0.423 33 V N 6.694 126.545 119.914 -0.104 0.000 2.334 33 V HA 0.443 4.563 4.120 0.000 0.000 0.281 33 V C 0.311 176.386 176.094 -0.032 0.000 1.016 33 V CA -0.500 61.795 62.300 -0.009 0.000 0.832 33 V CB 1.662 33.458 31.823 -0.046 0.000 0.999 33 V HN 0.458 nan 8.190 nan 0.000 0.439 34 L N 4.022 125.263 121.223 0.029 0.000 2.416 34 L HA 0.656 4.996 4.340 0.000 0.000 0.262 34 L C -0.005 176.842 176.870 -0.039 0.000 1.093 34 L CA -0.357 54.513 54.840 0.049 0.000 0.801 34 L CB 1.437 43.593 42.059 0.161 0.000 1.191 34 L HN 0.708 nan 8.230 nan 0.000 0.459 35 N N -0.468 118.217 118.700 -0.024 0.000 2.591 35 N HA 0.791 5.531 4.740 0.000 0.000 0.263 35 N C -0.943 174.559 175.510 -0.014 0.000 1.308 35 N CA 0.282 53.235 53.050 -0.162 0.000 0.837 35 N CB 2.390 40.782 38.487 -0.159 0.000 1.548 35 N HN 0.879 nan 8.380 nan 0.000 0.493 36 G N -0.237 108.525 108.800 -0.063 0.000 2.351 36 G HA2 0.225 4.185 3.960 0.000 0.000 0.353 36 G HA3 0.225 4.185 3.960 0.000 0.000 0.353 36 G C -1.783 173.084 174.900 -0.057 0.000 1.358 36 G CA -0.857 44.137 45.100 -0.177 0.000 0.995 36 G HN 0.328 nan 8.290 nan 0.000 0.611 37 F N 0.119 120.148 119.950 0.132 0.000 2.656 37 F HA 0.915 5.442 4.527 0.001 0.000 0.394 37 F C 1.539 177.369 175.800 0.050 0.000 1.168 37 F CA 0.486 58.541 58.000 0.093 0.000 1.135 37 F CB 0.725 39.766 39.000 0.069 0.000 1.480 37 F HN 1.915 nan 8.300 nan 0.000 0.500 38 G N 0.518 109.466 108.800 0.247 0.000 2.848 38 G HA2 -0.145 3.815 3.960 0.000 0.000 0.246 38 G HA3 -0.145 3.815 3.960 0.000 0.000 0.246 38 G C -1.264 173.665 174.900 0.048 0.000 1.374 38 G CA 0.065 45.233 45.100 0.114 0.000 0.982 38 G HN 0.794 nan 8.290 nan 0.000 0.563 39 D N 1.522 121.924 120.400 0.003 0.000 2.358 39 D HA 0.555 5.195 4.640 0.000 0.000 0.253 39 D C -0.839 175.398 176.300 -0.105 0.000 1.288 39 D CA -1.196 52.779 54.000 -0.043 0.000 0.950 39 D CB 1.860 42.644 40.800 -0.026 0.000 1.197 39 D HN 0.123 nan 8.370 nan 0.000 0.550 40 P HA -0.044 nan 4.420 nan 0.000 0.221 40 P C 1.143 178.324 177.300 -0.199 0.000 1.150 40 P CA 0.402 63.276 63.100 -0.376 0.000 0.800 40 P CB 0.413 31.568 31.700 -0.909 0.000 0.787 41 A N 1.791 124.533 122.820 -0.130 0.000 1.902 41 A HA -0.088 4.232 4.320 0.000 0.000 0.217 41 A C 0.195 177.751 177.584 -0.048 0.000 1.181 41 A CA 1.862 53.856 52.037 -0.072 0.000 0.623 41 A CB -2.183 16.786 19.000 -0.050 0.000 0.818 41 A HN 0.268 nan 8.150 nan 0.000 0.443 42 P HA 0.016 nan 4.420 nan 0.000 0.225 42 P C 1.390 178.676 177.300 -0.023 0.000 1.156 42 P CA 1.503 64.586 63.100 -0.029 0.000 0.787 42 P CB 0.033 31.719 31.700 -0.023 0.000 0.802 43 A N 0.550 123.352 122.820 -0.029 0.000 1.874 43 A HA -0.052 4.268 4.320 0.000 0.000 0.214 43 A C 2.304 179.891 177.584 0.005 0.000 1.189 43 A CA 0.943 52.975 52.037 -0.009 0.000 0.615 43 A CB -1.559 17.436 19.000 -0.007 0.000 0.830 43 A HN 0.096 nan 8.150 nan 0.000 0.443 44 L N -0.524 120.698 121.223 -0.002 0.000 2.189 44 L HA -0.238 4.103 4.340 0.000 0.000 0.214 44 L C 2.847 179.725 176.870 0.013 0.000 1.097 44 L CA 1.117 55.970 54.840 0.021 0.000 0.764 44 L CB -0.337 41.731 42.059 0.016 0.000 0.900 44 L HN 0.458 nan 8.230 nan 0.000 0.436 45 A N -0.878 121.939 122.820 -0.006 0.000 1.943 45 A HA -0.112 4.209 4.320 0.000 0.000 0.213 45 A C 2.199 179.760 177.584 -0.039 0.000 1.181 45 A CA 0.892 52.917 52.037 -0.020 0.000 0.653 45 A CB -0.215 18.771 19.000 -0.024 0.000 0.833 45 A HN 0.286 nan 8.150 nan 0.000 0.451 46 E N 0.125 120.307 120.200 -0.029 0.000 2.110 46 E HA -0.142 4.208 4.350 0.000 0.000 0.193 46 E C 1.521 178.095 176.600 -0.043 0.000 0.988 46 E CA 1.200 57.573 56.400 -0.046 0.000 0.804 46 E CB -0.281 29.418 29.700 -0.001 0.000 0.745 46 E HN 0.470 nan 8.360 nan 0.000 0.458 47 I N 0.448 121.039 120.570 0.036 0.000 2.193 47 I HA -0.114 4.056 4.170 0.000 0.000 0.240 47 I C 2.235 178.397 176.117 0.075 0.000 1.084 47 I CA 1.373 62.743 61.300 0.115 0.000 1.365 47 I CB -1.007 37.051 38.000 0.098 0.000 1.064 47 I HN 0.159 nan 8.210 nan 0.000 0.410 48 A N -0.073 122.766 122.820 0.031 0.000 1.986 48 A HA -0.289 4.031 4.320 0.000 0.000 0.220 48 A C 2.398 179.972 177.584 -0.017 0.000 1.171 48 A CA 1.913 53.965 52.037 0.026 0.000 0.640 48 A CB -0.682 18.331 19.000 0.021 0.000 0.811 48 A HN 0.277 nan 8.150 nan 0.000 0.451 49 R N -0.531 119.910 120.500 -0.097 0.000 2.153 49 R HA -0.182 4.159 4.340 0.000 0.000 0.252 49 R C 1.698 177.892 176.300 -0.176 0.000 1.158 49 R CA 1.881 57.875 56.100 -0.177 0.000 0.975 49 R CB -0.572 29.542 30.300 -0.310 0.000 0.871 49 R HN 0.708 nan 8.270 nan 0.000 0.450 50 H N -1.221 117.855 119.070 0.010 0.000 2.556 50 H HA 0.160 4.716 4.556 0.000 0.000 0.268 50 H C 0.867 176.200 175.328 0.008 0.000 0.996 50 H CA 1.043 57.095 56.048 0.008 0.000 1.157 50 H CB 0.029 29.794 29.762 0.005 0.000 1.355 50 H HN 0.447 nan 8.280 nan 0.000 0.597 51 G N 0.719 109.573 108.800 0.090 0.000 2.212 51 G HA2 -0.223 3.737 3.960 0.000 0.000 0.255 51 G HA3 -0.223 3.737 3.960 0.000 0.000 0.255 51 G C -0.225 174.715 174.900 0.067 0.000 1.062 51 G CA 0.404 45.542 45.100 0.064 0.000 0.815 51 G HN 0.287 nan 8.290 nan 0.000 0.497 52 V N -0.504 119.456 119.914 0.078 0.000 2.962 52 V HA 0.618 4.738 4.120 0.000 0.000 0.313 52 V C 0.505 176.651 176.094 0.087 0.000 1.099 52 V CA -1.066 61.274 62.300 0.066 0.000 0.971 52 V CB 2.107 33.959 31.823 0.050 0.000 1.028 52 V HN 0.438 nan 8.190 nan 0.000 0.430 53 K N 2.426 122.903 120.400 0.127 0.000 2.322 53 K HA 0.668 4.988 4.320 0.000 0.000 0.283 53 K C -0.438 176.300 176.600 0.230 0.000 1.042 53 K CA 0.055 56.475 56.287 0.222 0.000 0.958 53 K CB 0.918 33.653 32.500 0.391 0.000 0.984 53 K HN 0.873 nan 8.250 nan 0.000 0.473 54 A N 3.677 126.620 122.820 0.205 0.000 2.393 54 A HA 0.596 4.916 4.320 0.000 0.000 0.306 54 A C -0.999 176.706 177.584 0.201 0.000 1.050 54 A CA -0.743 51.402 52.037 0.179 0.000 0.724 54 A CB 1.231 20.296 19.000 0.108 0.000 1.248 54 A HN 0.592 nan 8.150 nan 0.000 0.424 55 V N -0.150 119.903 119.914 0.232 0.000 3.074 55 V HA 0.770 4.890 4.120 0.000 0.000 0.314 55 V C -0.437 175.771 176.094 0.191 0.000 1.117 55 V CA -0.691 61.722 62.300 0.188 0.000 1.014 55 V CB 1.884 33.810 31.823 0.172 0.000 1.057 55 V HN 1.096 nan 8.190 nan 0.000 0.438 56 H N 1.898 121.011 119.070 0.071 0.000 2.768 56 H HA 0.562 5.118 4.556 0.000 0.000 0.371 56 H C -1.981 173.396 175.328 0.081 0.000 1.151 56 H CA -0.454 55.628 56.048 0.057 0.000 1.165 56 H CB 2.187 31.965 29.762 0.027 0.000 1.722 56 H HN 1.044 nan 8.280 nan 0.000 0.543 57 H N 5.613 124.274 119.070 -0.681 0.000 2.667 57 H HA 0.220 4.776 4.556 0.000 0.000 0.353 57 H C -2.464 172.502 175.328 -0.605 0.000 1.072 57 H CA -2.025 53.749 56.048 -0.455 0.000 1.214 57 H CB 2.896 32.517 29.762 -0.235 0.000 1.600 57 H HN 0.465 nan 8.280 nan 0.000 0.527 58 P HA 0.090 nan 4.420 nan 0.000 0.253 58 P C 0.092 177.482 177.300 0.150 0.000 1.260 58 P CA -0.085 62.984 63.100 -0.050 0.000 0.800 58 P CB -0.189 31.532 31.700 0.035 0.000 1.162 59 A N 1.338 124.331 122.820 0.287 0.000 2.600 59 A HA -0.090 4.231 4.320 0.000 0.000 0.244 59 A C 0.418 178.131 177.584 0.215 0.000 1.016 59 A CA 0.422 52.615 52.037 0.259 0.000 0.778 59 A CB -0.618 18.491 19.000 0.181 0.000 0.920 59 A HN 0.088 nan 8.150 nan 0.000 0.513 60 D N 2.647 123.227 120.400 0.300 0.000 2.338 60 D HA 0.231 4.871 4.640 0.000 0.000 0.255 60 D C 0.867 177.280 176.300 0.188 0.000 1.237 60 D CA -0.085 54.130 54.000 0.358 0.000 0.883 60 D CB 0.357 41.349 40.800 0.319 0.000 1.087 60 D HN 0.450 nan 8.370 nan 0.000 0.485 61 L N 2.853 124.159 121.223 0.139 0.000 2.610 61 L HA -0.046 4.295 4.340 0.000 0.000 0.232 61 L C 2.154 179.088 176.870 0.106 0.000 1.149 61 L CA 0.276 55.174 54.840 0.097 0.000 0.872 61 L CB -0.384 41.716 42.059 0.069 0.000 0.992 61 L HN 0.351 nan 8.230 nan 0.000 0.447 62 S N -2.063 113.711 115.700 0.124 0.000 2.555 62 S HA -0.087 4.384 4.470 0.000 0.000 0.230 62 S C 0.679 175.327 174.600 0.080 0.000 0.978 62 S CA 0.101 58.364 58.200 0.105 0.000 0.934 62 S CB -0.215 63.049 63.200 0.107 0.000 0.766 62 S HN 0.341 nan 8.310 nan 0.000 0.533 63 D N 1.109 121.550 120.400 0.069 0.000 2.453 63 D HA 0.325 4.965 4.640 0.000 0.000 0.238 63 D C 1.091 177.383 176.300 -0.014 0.000 1.088 63 D CA -0.525 53.496 54.000 0.035 0.000 0.854 63 D CB 1.727 42.559 40.800 0.054 0.000 1.076 63 D HN -0.021 nan 8.370 nan 0.000 0.533 64 V N 3.842 123.700 119.914 -0.093 0.000 2.392 64 V HA -0.256 3.864 4.120 0.000 0.000 0.249 64 V C 2.556 178.559 176.094 -0.151 0.000 1.059 64 V CA 2.135 64.288 62.300 -0.244 0.000 1.051 64 V CB -0.849 30.708 31.823 -0.443 0.000 0.658 64 V HN 0.660 nan 8.190 nan 0.000 0.455 65 A N -0.260 122.514 122.820 -0.077 0.000 1.883 65 A HA -0.319 4.001 4.320 0.000 0.000 0.217 65 A C 2.228 179.807 177.584 -0.007 0.000 1.186 65 A CA 2.202 54.217 52.037 -0.036 0.000 0.624 65 A CB -0.511 18.483 19.000 -0.011 0.000 0.822 65 A HN 0.647 nan 8.150 nan 0.000 0.444 66 Q N -0.403 119.409 119.800 0.020 0.000 2.119 66 Q HA -0.089 4.251 4.340 0.000 0.000 0.201 66 Q C 2.063 178.079 176.000 0.027 0.000 0.972 66 Q CA 1.445 57.285 55.803 0.061 0.000 0.847 66 Q CB -0.433 28.372 28.738 0.112 0.000 0.903 66 Q HN 0.794 nan 8.270 nan 0.000 0.433 67 I N 1.033 121.617 120.570 0.024 0.000 2.151 67 I HA -0.311 3.859 4.170 0.000 0.000 0.243 67 I C 2.018 178.200 176.117 0.108 0.000 1.080 67 I CA 1.521 62.865 61.300 0.073 0.000 1.339 67 I CB -0.601 37.428 38.000 0.049 0.000 1.039 67 I HN 0.227 nan 8.210 nan 0.000 0.409 68 E N 1.306 121.513 120.200 0.012 0.000 2.058 68 E HA -0.226 4.124 4.350 0.000 0.000 0.194 68 E C 2.405 179.012 176.600 0.012 0.000 0.997 68 E CA 1.411 57.820 56.400 0.015 0.000 0.801 68 E CB -0.275 29.403 29.700 -0.038 0.000 0.746 68 E HN 0.561 nan 8.360 nan 0.000 0.450 69 A N 1.290 124.089 122.820 -0.035 0.000 1.940 69 A HA -0.189 4.131 4.320 0.000 0.000 0.219 69 A C 2.214 179.592 177.584 -0.343 0.000 1.176 69 A CA 1.332 53.316 52.037 -0.088 0.000 0.631 69 A CB -0.554 18.458 19.000 0.021 0.000 0.814 69 A HN 0.274 nan 8.150 nan 0.000 0.446 70 L N -2.044 118.881 121.223 -0.496 0.000 2.093 70 L HA 0.008 4.348 4.340 0.000 0.000 0.208 70 L C 2.088 178.705 176.870 -0.422 0.000 1.085 70 L CA 1.900 56.295 54.840 -0.741 0.000 0.755 70 L CB -0.553 41.190 42.059 -0.526 0.000 0.904 70 L HN 0.280 nan 8.230 nan 0.000 0.435 71 F N -0.048 119.783 119.950 -0.200 0.000 2.259 71 F HA 0.017 4.544 4.527 0.000 0.000 0.298 71 F C 2.484 178.235 175.800 -0.082 0.000 1.088 71 F CA 1.087 59.019 58.000 -0.113 0.000 1.358 71 F CB -0.774 38.170 39.000 -0.093 0.000 1.040 71 F HN 0.207 nan 8.300 nan 0.000 0.505 72 A N 0.160 123.005 122.820 0.041 0.000 1.898 72 A HA -0.129 4.191 4.320 0.000 0.000 0.216 72 A C 2.250 179.827 177.584 -0.010 0.000 1.181 72 A CA 1.061 53.108 52.037 0.018 0.000 0.620 72 A CB -0.980 18.026 19.000 0.009 0.000 0.819 72 A HN 0.375 nan 8.150 nan 0.000 0.442 73 L N -0.342 120.850 121.223 -0.052 0.000 2.043 73 L HA -0.247 4.093 4.340 0.000 0.000 0.212 73 L C 2.685 179.545 176.870 -0.017 0.000 1.075 73 L CA 2.280 57.102 54.840 -0.029 0.000 0.752 73 L CB -0.836 41.223 42.059 -0.000 0.000 0.891 73 L HN 0.431 nan 8.230 nan 0.000 0.432 74 A N -0.302 122.503 122.820 -0.026 0.000 1.930 74 A HA -0.262 4.058 4.320 0.000 0.000 0.217 74 A C 2.085 179.732 177.584 0.106 0.000 1.175 74 A CA 1.723 53.799 52.037 0.065 0.000 0.627 74 A CB -0.443 18.520 19.000 -0.062 0.000 0.815 74 A HN 0.588 nan 8.150 nan 0.000 0.443 75 E N -0.292 119.947 120.200 0.064 0.000 2.158 75 E HA -0.066 4.284 4.350 0.000 0.000 0.191 75 E C 2.079 178.696 176.600 0.029 0.000 0.982 75 E CA 0.956 57.397 56.400 0.067 0.000 0.823 75 E CB -0.152 29.587 29.700 0.064 0.000 0.766 75 E HN 0.554 nan 8.360 nan 0.000 0.468 76 R N 0.005 120.504 120.500 -0.002 0.000 2.061 76 R HA -0.046 4.294 4.340 0.000 0.000 0.230 76 R C 2.139 178.379 176.300 -0.101 0.000 1.140 76 R CA 1.562 57.639 56.100 -0.038 0.000 0.940 76 R CB -0.065 30.212 30.300 -0.039 0.000 0.839 76 R HN 0.129 nan 8.270 nan 0.000 0.429 77 E N -0.598 119.491 120.200 -0.184 0.000 2.106 77 E HA -0.127 4.223 4.350 0.000 0.000 0.192 77 E C 1.369 177.585 176.600 -0.640 0.000 0.984 77 E CA 1.313 57.423 56.400 -0.484 0.000 0.806 77 E CB 0.129 29.393 29.700 -0.727 0.000 0.750 77 E HN 0.360 nan 8.360 nan 0.000 0.458 78 F N -1.542 118.405 119.950 -0.005 0.000 2.817 78 F HA 0.297 4.824 4.527 0.000 0.000 0.333 78 F C 1.301 177.103 175.800 0.003 0.000 1.085 78 F CA 0.154 58.152 58.000 -0.003 0.000 1.170 78 F CB 1.218 40.213 39.000 -0.008 0.000 1.066 78 F HN 0.064 nan 8.300 nan 0.000 0.564 79 G N 1.057 109.938 108.800 0.136 0.000 2.147 79 G HA2 0.117 4.077 3.960 0.000 0.000 0.244 79 G HA3 0.117 4.077 3.960 0.000 0.000 0.244 79 G C 0.521 175.481 174.900 0.101 0.000 1.005 79 G CA 0.157 45.315 45.100 0.097 0.000 0.713 79 G HN 1.178 nan 8.290 nan 0.000 0.515 80 G N -2.962 105.911 108.800 0.122 0.000 2.497 80 G HA2 0.349 4.309 3.960 0.000 0.000 0.686 80 G HA3 0.349 4.309 3.960 0.000 0.000 0.686 80 G C -0.620 174.345 174.900 0.108 0.000 1.288 80 G CA -0.088 45.080 45.100 0.113 0.000 0.899 80 G HN 1.472 nan 8.290 nan 0.000 0.608 81 V N 1.369 121.348 119.914 0.108 0.000 2.398 81 V HA 0.451 4.571 4.120 0.000 0.000 0.286 81 V C 0.335 176.489 176.094 0.101 0.000 1.026 81 V CA -0.174 62.177 62.300 0.086 0.000 0.868 81 V CB 1.689 33.587 31.823 0.125 0.000 0.982 81 V HN 0.803 nan 8.190 nan 0.000 0.443 82 D N 3.459 123.926 120.400 0.111 0.000 2.324 82 D HA 0.240 4.880 4.640 0.000 0.000 0.212 82 D C 0.311 176.730 176.300 0.197 0.000 0.984 82 D CA 1.042 55.176 54.000 0.224 0.000 0.885 82 D CB 1.113 42.089 40.800 0.293 0.000 0.996 82 D HN 0.390 nan 8.370 nan 0.000 0.505 83 I N 1.715 122.358 120.570 0.120 0.000 2.439 83 I HA 0.196 4.367 4.170 0.000 0.000 0.285 83 I C -1.244 174.886 176.117 0.022 0.000 1.021 83 I CA -0.800 60.539 61.300 0.065 0.000 1.091 83 I CB 2.526 40.583 38.000 0.094 0.000 1.242 83 I HN -0.208 nan 8.210 nan 0.000 0.439 84 L N 8.494 129.722 121.223 0.009 0.000 2.333 84 L HA 0.620 4.960 4.340 0.000 0.000 0.280 84 L C -1.011 175.861 176.870 0.003 0.000 1.004 84 L CA -0.425 54.432 54.840 0.029 0.000 0.820 84 L CB 1.747 43.859 42.059 0.089 0.000 1.247 84 L HN 0.298 nan 8.230 nan 0.000 0.416 85 V N 5.468 125.384 119.914 0.002 0.000 2.304 85 V HA 0.409 4.529 4.120 0.000 0.000 0.278 85 V C -0.193 175.903 176.094 0.004 0.000 1.018 85 V CA -0.708 61.588 62.300 -0.006 0.000 0.814 85 V CB 1.031 32.850 31.823 -0.007 0.000 1.021 85 V HN 0.709 nan 8.190 nan 0.000 0.440 86 N N 4.034 122.737 118.700 0.005 0.000 2.508 86 N HA 0.089 4.829 4.740 0.000 0.000 0.253 86 N C 0.734 176.243 175.510 -0.002 0.000 1.145 86 N CA 0.136 53.193 53.050 0.012 0.000 0.973 86 N CB 0.912 39.404 38.487 0.009 0.000 1.305 86 N HN 0.741 nan 8.380 nan 0.000 0.506 87 N N 1.505 120.205 118.700 -0.000 0.000 2.510 87 N HA 0.059 4.799 4.740 0.000 0.000 0.186 87 N C 0.266 175.779 175.510 0.005 0.000 1.051 87 N CA -0.151 52.900 53.050 0.002 0.000 0.877 87 N CB 0.260 38.751 38.487 0.005 0.000 1.183 87 N HN 0.413 nan 8.380 nan 0.000 0.443 88 A N -0.243 122.574 122.820 -0.006 0.000 2.561 88 A HA 0.497 4.817 4.320 0.000 0.000 0.234 88 A C 0.493 178.090 177.584 0.021 0.000 1.055 88 A CA 0.725 52.757 52.037 -0.009 0.000 0.756 88 A CB -0.449 18.523 19.000 -0.046 0.000 0.986 88 A HN 0.441 nan 8.150 nan 0.000 0.505 89 G N 0.506 109.339 108.800 0.055 0.000 2.702 89 G HA2 0.574 4.534 3.960 0.000 0.000 0.296 89 G HA3 0.574 4.534 3.960 0.000 0.000 0.296 89 G C -0.834 174.164 174.900 0.163 0.000 1.463 89 G CA -0.156 45.003 45.100 0.099 0.000 0.890 89 G HN 1.418 nan 8.290 nan 0.000 0.534 90 I N -1.660 119.030 120.570 0.200 0.000 2.957 90 I HA 0.916 5.086 4.170 0.000 0.000 0.310 90 I C -0.667 175.652 176.117 0.336 0.000 1.063 90 I CA -1.382 60.057 61.300 0.232 0.000 1.033 90 I CB 2.499 40.618 38.000 0.198 0.000 1.230 90 I HN 0.441 nan 8.210 nan 0.000 0.447 91 Q N 2.371 122.317 119.800 0.244 0.000 2.365 91 Q HA 0.475 4.816 4.340 0.000 0.000 0.269 91 Q C -1.589 174.538 176.000 0.211 0.000 1.061 91 Q CA -0.483 55.423 55.803 0.171 0.000 0.816 91 Q CB 1.299 30.004 28.738 -0.055 0.000 1.325 91 Q HN 0.766 nan 8.270 nan 0.000 0.446 92 H N 3.018 122.179 119.070 0.152 0.000 2.759 92 H HA 0.537 5.093 4.556 0.000 0.000 0.354 92 H C -1.546 173.793 175.328 0.020 0.000 1.074 92 H CA -0.553 55.519 56.048 0.039 0.000 1.226 92 H CB 1.364 31.100 29.762 -0.042 0.000 1.648 92 H HN 0.484 nan 8.280 nan 0.000 0.529 93 V N 4.141 123.739 119.914 -0.526 0.000 2.350 93 V HA 0.710 4.830 4.120 0.000 0.000 0.276 93 V C -0.011 175.853 176.094 -0.383 0.000 1.028 93 V CA -0.106 62.032 62.300 -0.270 0.000 0.860 93 V CB 0.526 32.270 31.823 -0.132 0.000 0.990 93 V HN 0.896 nan 8.190 nan 0.000 0.453 94 A N 6.533 129.291 122.820 -0.104 0.000 2.597 94 A HA 0.849 5.169 4.320 0.000 0.000 0.292 94 A C -3.266 174.436 177.584 0.196 0.000 1.057 94 A CA -1.301 50.712 52.037 -0.040 0.000 0.674 94 A CB 1.624 20.536 19.000 -0.146 0.000 1.278 94 A HN 0.552 nan 8.150 nan 0.000 0.416 95 P HA 0.203 nan 4.420 nan 0.000 0.266 95 P C 1.487 178.948 177.300 0.269 0.000 1.195 95 P CA 0.419 63.626 63.100 0.177 0.000 0.768 95 P CB 0.557 32.321 31.700 0.106 0.000 0.838 96 V N 2.138 122.194 119.914 0.237 0.000 2.317 96 V HA -0.273 3.847 4.120 0.000 0.000 0.251 96 V C 1.573 177.775 176.094 0.180 0.000 1.065 96 V CA 2.354 64.784 62.300 0.216 0.000 1.049 96 V CB -1.272 30.600 31.823 0.082 0.000 0.651 96 V HN 0.682 nan 8.190 nan 0.000 0.450 97 E N -0.022 120.248 120.200 0.117 0.000 2.481 97 E HA -0.144 4.206 4.350 0.000 0.000 0.195 97 E C 1.624 178.280 176.600 0.093 0.000 1.047 97 E CA 0.935 57.382 56.400 0.078 0.000 0.867 97 E CB -0.151 29.575 29.700 0.043 0.000 0.858 97 E HN 0.831 nan 8.360 nan 0.000 0.513 98 Q N 0.140 120.016 119.800 0.127 0.000 2.172 98 Q HA 0.212 4.552 4.340 0.000 0.000 0.217 98 Q C -0.771 175.314 176.000 0.141 0.000 0.832 98 Q CA -0.467 55.400 55.803 0.107 0.000 1.010 98 Q CB 0.275 29.057 28.738 0.074 0.000 1.133 98 Q HN 0.137 nan 8.270 nan 0.000 0.489 99 F N 3.314 123.324 119.950 0.100 0.000 2.472 99 F HA 0.197 4.724 4.527 0.000 0.000 0.364 99 F C -1.920 173.936 175.800 0.094 0.000 1.090 99 F CA -2.332 55.757 58.000 0.149 0.000 1.188 99 F CB 0.742 39.856 39.000 0.189 0.000 1.105 99 F HN -0.022 nan 8.300 nan 0.000 0.536 100 P HA 0.012 nan 4.420 nan 0.000 0.268 100 P C 0.602 178.026 177.300 0.207 0.000 1.204 100 P CA 0.086 63.208 63.100 0.036 0.000 0.768 100 P CB 0.776 32.381 31.700 -0.159 0.000 0.842 101 L N 1.829 123.144 121.223 0.153 0.000 2.046 101 L HA -0.199 4.141 4.340 0.000 0.000 0.208 101 L C 2.290 179.282 176.870 0.204 0.000 1.077 101 L CA 1.754 56.700 54.840 0.176 0.000 0.747 101 L CB -0.565 41.552 42.059 0.097 0.000 0.896 101 L HN 0.380 nan 8.230 nan 0.000 0.432 102 E N -0.605 119.672 120.200 0.128 0.000 2.106 102 E HA -0.136 4.214 4.350 0.000 0.000 0.192 102 E C 2.331 179.007 176.600 0.127 0.000 0.984 102 E CA 1.208 57.672 56.400 0.108 0.000 0.806 102 E CB -0.106 29.627 29.700 0.055 0.000 0.750 102 E HN 0.273 nan 8.360 nan 0.000 0.458 103 S N 0.331 116.100 115.700 0.115 0.000 2.359 103 S HA -0.146 4.324 4.470 0.000 0.000 0.224 103 S C 1.455 176.266 174.600 0.352 0.000 1.035 103 S CA 1.160 59.452 58.200 0.153 0.000 1.018 103 S CB -0.542 62.614 63.200 -0.074 0.000 0.876 103 S HN 0.550 nan 8.310 nan 0.000 0.448 104 W N 2.685 124.146 121.300 0.268 0.000 2.332 104 W HA -0.182 4.479 4.660 0.000 0.000 0.321 104 W C 1.332 177.895 176.519 0.074 0.000 1.219 104 W CA 1.786 59.205 57.345 0.122 0.000 1.277 104 W CB -0.706 28.778 29.460 0.040 0.000 1.161 104 W HN 0.278 nan 8.180 nan 0.000 0.476 105 D N 0.284 120.825 120.400 0.235 0.000 2.144 105 D HA -0.176 4.464 4.640 0.000 0.000 0.199 105 D C 2.088 178.399 176.300 0.019 0.000 0.984 105 D CA 1.421 55.491 54.000 0.117 0.000 0.834 105 D CB -0.374 40.532 40.800 0.177 0.000 0.955 105 D HN 0.247 nan 8.370 nan 0.000 0.465 106 K N 0.216 120.649 120.400 0.055 0.000 2.025 106 K HA -0.030 4.290 4.320 0.000 0.000 0.207 106 K C 2.325 178.938 176.600 0.022 0.000 1.049 106 K CA 0.515 56.834 56.287 0.053 0.000 0.933 106 K CB -0.084 32.464 32.500 0.080 0.000 0.714 106 K HN 0.151 nan 8.250 nan 0.000 0.438 107 I N 1.161 121.726 120.570 -0.008 0.000 2.286 107 I HA -0.259 3.911 4.170 0.000 0.000 0.245 107 I C 2.088 178.107 176.117 -0.164 0.000 1.104 107 I CA 0.645 61.927 61.300 -0.031 0.000 1.397 107 I CB -0.104 37.914 38.000 0.030 0.000 1.072 107 I HN 0.108 nan 8.210 nan 0.000 0.417 108 I N 1.028 121.405 120.570 -0.321 0.000 2.226 108 I HA -0.253 3.917 4.170 0.000 0.000 0.245 108 I C 2.835 178.869 176.117 -0.138 0.000 1.100 108 I CA 1.655 62.756 61.300 -0.332 0.000 1.374 108 I CB -1.562 36.160 38.000 -0.463 0.000 1.057 108 I HN 0.174 nan 8.210 nan 0.000 0.413 109 A N 0.590 123.371 122.820 -0.065 0.000 1.902 109 A HA -0.159 4.161 4.320 0.000 0.000 0.217 109 A C 2.429 180.036 177.584 0.038 0.000 1.181 109 A CA 1.302 53.352 52.037 0.021 0.000 0.623 109 A CB -0.667 18.366 19.000 0.054 0.000 0.818 109 A HN 0.398 nan 8.150 nan 0.000 0.443 110 L N -0.749 120.490 121.223 0.025 0.000 2.102 110 L HA -0.031 4.309 4.340 0.000 0.000 0.202 110 L C 1.821 178.693 176.870 0.003 0.000 1.076 110 L CA 1.265 56.131 54.840 0.043 0.000 0.761 110 L CB -0.438 41.663 42.059 0.070 0.000 0.921 110 L HN 0.487 nan 8.230 nan 0.000 0.444 111 N N -0.703 117.969 118.700 -0.047 0.000 2.446 111 N HA -0.101 4.639 4.740 0.000 0.000 0.179 111 N C 1.275 176.716 175.510 -0.115 0.000 1.054 111 N CA 0.612 53.601 53.050 -0.101 0.000 0.905 111 N CB 0.732 39.102 38.487 -0.193 0.000 0.973 111 N HN 0.228 nan 8.380 nan 0.000 0.448 112 L N -0.755 120.411 121.223 -0.095 0.000 2.920 112 L HA 0.278 4.619 4.340 0.000 0.000 0.168 112 L C 1.828 178.677 176.870 -0.034 0.000 1.141 112 L CA 0.936 55.724 54.840 -0.087 0.000 0.859 112 L CB -0.564 41.418 42.059 -0.129 0.000 1.398 112 L HN -0.261 nan 8.230 nan 0.000 0.517 113 S N 0.774 116.465 115.700 -0.015 0.000 2.402 113 S HA -0.152 4.319 4.470 0.000 0.000 0.233 113 S C 1.965 176.613 174.600 0.079 0.000 1.030 113 S CA 1.357 59.575 58.200 0.029 0.000 1.003 113 S CB -0.642 62.611 63.200 0.089 0.000 0.813 113 S HN 0.641 nan 8.310 nan 0.000 0.477 114 A N 0.925 123.812 122.820 0.113 0.000 2.015 114 A HA 0.005 4.325 4.320 0.000 0.000 0.219 114 A C 2.267 179.889 177.584 0.064 0.000 1.163 114 A CA 1.139 53.259 52.037 0.138 0.000 0.646 114 A CB -0.669 18.396 19.000 0.108 0.000 0.806 114 A HN 0.357 nan 8.150 nan 0.000 0.448 115 V N -0.861 119.067 119.914 0.025 0.000 2.261 115 V HA -0.264 3.856 4.120 0.000 0.000 0.246 115 V C 2.273 178.357 176.094 -0.016 0.000 1.047 115 V CA 2.156 64.456 62.300 0.001 0.000 1.015 115 V CB -1.134 30.681 31.823 -0.014 0.000 0.642 115 V HN 0.651 nan 8.190 nan 0.000 0.446 116 F N 0.948 120.793 119.950 -0.176 0.000 2.091 116 F HA -0.247 4.281 4.527 0.000 0.000 0.299 116 F C 2.518 178.167 175.800 -0.252 0.000 1.103 116 F CA 2.142 59.996 58.000 -0.244 0.000 1.228 116 F CB -0.655 38.140 39.000 -0.341 0.000 0.984 116 F HN 0.247 nan 8.300 nan 0.000 0.477 117 H N -0.236 118.594 119.070 -0.400 0.000 2.326 117 H HA 0.019 4.576 4.556 0.000 0.000 0.301 117 H C 2.564 177.571 175.328 -0.535 0.000 1.081 117 H CA 1.256 56.985 56.048 -0.532 0.000 1.334 117 H CB -1.188 28.431 29.762 -0.238 0.000 1.385 117 H HN 0.423 nan 8.280 nan 0.000 0.504 118 G N 0.067 108.725 108.800 -0.237 0.000 2.446 118 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 118 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 118 G C 1.845 176.471 174.900 -0.457 0.000 1.168 118 G CA 1.617 46.502 45.100 -0.360 0.000 0.771 118 G HN 0.360 nan 8.290 nan 0.000 0.551 119 T N 1.233 115.621 114.554 -0.277 0.000 2.635 119 T HA -0.192 4.158 4.350 0.000 0.000 0.267 119 T C 2.417 176.950 174.700 -0.279 0.000 1.040 119 T CA 1.785 63.753 62.100 -0.220 0.000 1.156 119 T CB -0.249 68.547 68.868 -0.121 0.000 0.863 119 T HN 0.625 nan 8.240 nan 0.000 0.430 120 R N 1.136 121.399 120.500 -0.395 0.000 2.120 120 R HA 0.032 4.372 4.340 0.000 0.000 0.234 120 R C 2.249 178.347 176.300 -0.335 0.000 1.123 120 R CA 1.329 57.215 56.100 -0.356 0.000 0.975 120 R CB -0.690 29.289 30.300 -0.535 0.000 0.866 120 R HN 0.343 nan 8.270 nan 0.000 0.446 121 L N 0.330 121.259 121.223 -0.491 0.000 2.209 121 L HA 0.103 4.443 4.340 0.000 0.000 0.207 121 L C 2.661 179.318 176.870 -0.355 0.000 1.094 121 L CA 0.963 55.494 54.840 -0.515 0.000 0.790 121 L CB -0.240 41.280 42.059 -0.898 0.000 0.932 121 L HN 0.378 nan 8.230 nan 0.000 0.447 122 A N -0.573 122.043 122.820 -0.340 0.000 2.030 122 A HA -0.063 4.257 4.320 0.000 0.000 0.215 122 A C 2.058 179.608 177.584 -0.057 0.000 1.164 122 A CA 0.472 52.471 52.037 -0.064 0.000 0.697 122 A CB -0.302 18.744 19.000 0.077 0.000 0.827 122 A HN 0.263 nan 8.150 nan 0.000 0.457 123 L N 0.616 121.776 121.223 -0.105 0.000 2.093 123 L HA 0.014 4.354 4.340 0.000 0.000 0.208 123 L C -0.908 175.930 176.870 -0.053 0.000 1.085 123 L CA 2.027 56.820 54.840 -0.078 0.000 0.755 123 L CB -1.074 40.931 42.059 -0.089 0.000 0.904 123 L HN 0.140 nan 8.230 nan 0.000 0.435 124 P HA -0.096 nan 4.420 nan 0.000 0.215 124 P C 1.569 178.863 177.300 -0.010 0.000 1.153 124 P CA 1.779 64.860 63.100 -0.031 0.000 0.853 124 P CB -0.354 31.324 31.700 -0.036 0.000 0.788 125 G N -1.249 107.553 108.800 0.003 0.000 2.484 125 G HA2 -0.175 3.786 3.960 0.000 0.000 0.218 125 G HA3 -0.175 3.786 3.960 0.000 0.000 0.218 125 G C 1.404 176.326 174.900 0.037 0.000 1.130 125 G CA 0.458 45.574 45.100 0.027 0.000 0.784 125 G HN 0.204 nan 8.290 nan 0.000 0.543 126 M N -0.241 119.372 119.600 0.021 0.000 2.200 126 M HA 0.068 4.549 4.480 0.000 0.000 0.265 126 M C 2.743 179.051 176.300 0.014 0.000 1.066 126 M CA 0.949 56.262 55.300 0.022 0.000 1.127 126 M CB -0.149 32.433 32.600 -0.030 0.000 1.379 126 M HN 0.096 nan 8.290 nan 0.000 0.420 127 R N 0.317 120.814 120.500 -0.005 0.000 2.062 127 R HA -0.010 4.330 4.340 0.000 0.000 0.229 127 R C 2.433 178.741 176.300 0.012 0.000 1.128 127 R CA 1.393 57.489 56.100 -0.008 0.000 0.960 127 R CB -0.590 29.699 30.300 -0.019 0.000 0.855 127 R HN 0.345 nan 8.270 nan 0.000 0.432 128 A N 1.599 124.428 122.820 0.016 0.000 1.892 128 A HA -0.206 4.114 4.320 0.000 0.000 0.218 128 A C 1.990 179.597 177.584 0.037 0.000 1.188 128 A CA 1.501 53.551 52.037 0.022 0.000 0.631 128 A CB -0.415 18.597 19.000 0.021 0.000 0.822 128 A HN 0.261 nan 8.150 nan 0.000 0.447 129 R N -1.230 119.303 120.500 0.056 0.000 2.310 129 R HA 0.055 4.395 4.340 0.000 0.000 0.202 129 R C -0.193 176.173 176.300 0.110 0.000 0.933 129 R CA 0.367 56.514 56.100 0.078 0.000 1.054 129 R CB -0.010 30.346 30.300 0.095 0.000 0.985 129 R HN 0.529 nan 8.270 nan 0.000 0.489 130 N N -0.944 117.814 118.700 0.096 0.000 2.776 130 N HA -0.206 4.535 4.740 0.000 0.000 0.249 130 N C -1.355 174.278 175.510 0.204 0.000 1.111 130 N CA 1.375 54.488 53.050 0.105 0.000 0.711 130 N CB -1.128 37.411 38.487 0.087 0.000 1.065 130 N HN 0.409 nan 8.380 nan 0.000 0.556 131 W N -0.714 120.571 121.300 -0.024 0.000 3.645 131 W HA 0.577 5.238 4.660 0.001 0.000 0.285 131 W C -0.653 175.846 176.519 -0.032 0.000 1.266 131 W CA 0.231 57.558 57.345 -0.031 0.000 1.212 131 W CB 0.909 30.350 29.460 -0.032 0.000 1.306 131 W HN 0.272 nan 8.180 nan 0.000 0.552 132 G N 3.593 111.879 108.800 -0.856 0.000 2.489 132 G HA2 0.634 4.594 3.960 0.000 0.000 0.291 132 G HA3 0.634 4.594 3.960 0.000 0.000 0.291 132 G C -2.219 172.125 174.900 -0.928 0.000 1.487 132 G CA -1.192 43.498 45.100 -0.684 0.000 0.795 132 G HN 0.286 nan 8.290 nan 0.000 0.513 133 R N 0.350 120.494 120.500 -0.593 0.000 2.515 133 R HA 0.437 4.777 4.340 0.000 0.000 0.291 133 R C -1.067 175.105 176.300 -0.213 0.000 1.046 133 R CA -0.646 55.204 56.100 -0.417 0.000 0.914 133 R CB 1.733 31.813 30.300 -0.367 0.000 1.191 133 R HN 0.535 nan 8.270 nan 0.000 0.435 134 I N 4.605 125.064 120.570 -0.184 0.000 2.362 134 I HA 0.447 4.617 4.170 0.000 0.000 0.289 134 I C -0.211 175.836 176.117 -0.117 0.000 0.994 134 I CA -0.821 60.408 61.300 -0.117 0.000 1.158 134 I CB 1.356 39.295 38.000 -0.101 0.000 1.315 134 I HN 0.381 nan 8.210 nan 0.000 0.451 135 I N 6.053 126.573 120.570 -0.084 0.000 2.410 135 I HA 0.278 4.448 4.170 0.000 0.000 0.286 135 I C -0.520 175.563 176.117 -0.057 0.000 1.009 135 I CA -0.169 61.082 61.300 -0.083 0.000 1.111 135 I CB 1.346 39.305 38.000 -0.069 0.000 1.262 135 I HN 0.497 nan 8.210 nan 0.000 0.443 136 N N 6.940 125.601 118.700 -0.066 0.000 2.425 136 N HA 0.446 5.187 4.740 0.000 0.000 0.268 136 N C -0.842 174.640 175.510 -0.048 0.000 0.991 136 N CA -0.716 52.302 53.050 -0.053 0.000 0.931 136 N CB 1.581 40.031 38.487 -0.062 0.000 1.130 136 N HN 0.372 nan 8.380 nan 0.000 0.493 137 I N 2.744 123.294 120.570 -0.033 0.000 2.278 137 I HA 0.172 4.342 4.170 0.000 0.000 0.296 137 I C 0.993 177.085 176.117 -0.042 0.000 1.121 137 I CA 0.101 61.388 61.300 -0.021 0.000 1.267 137 I CB -0.397 37.603 38.000 0.001 0.000 1.447 137 I HN 0.639 nan 8.210 nan 0.000 0.509 138 A N 5.282 128.066 122.820 -0.061 0.000 3.975 138 A HA 0.700 5.020 4.320 0.000 0.000 0.169 138 A C 0.543 178.075 177.584 -0.086 0.000 1.707 138 A CA 0.107 52.085 52.037 -0.098 0.000 1.474 138 A CB 0.474 19.407 19.000 -0.112 0.000 1.327 138 A HN 0.605 nan 8.150 nan 0.000 0.500 139 S N -3.815 111.818 115.700 -0.111 0.000 2.686 139 S HA 0.243 4.713 4.470 0.000 0.000 0.273 139 S C 0.435 174.886 174.600 -0.249 0.000 1.060 139 S CA 0.086 58.210 58.200 -0.128 0.000 0.845 139 S CB 0.358 63.572 63.200 0.024 0.000 1.086 139 S HN 1.705 nan 8.310 nan 0.000 0.461 140 V N 1.071 120.698 119.914 -0.479 0.000 2.594 140 V HA 0.002 4.122 4.120 0.000 0.000 0.253 140 V C 1.767 177.560 176.094 -0.502 0.000 1.069 140 V CA 1.787 63.692 62.300 -0.659 0.000 1.082 140 V CB -1.155 29.786 31.823 -1.469 0.000 0.680 140 V HN 0.887 nan 8.190 nan 0.000 0.469 141 H N 1.080 119.972 119.070 -0.297 0.000 2.553 141 H HA 0.261 4.817 4.556 0.000 0.000 0.269 141 H C 2.072 177.404 175.328 0.007 0.000 1.011 141 H CA 0.774 56.793 56.048 -0.049 0.000 1.150 141 H CB 0.137 29.983 29.762 0.141 0.000 1.339 141 H HN 0.600 nan 8.280 nan 0.000 0.604 142 G N -0.547 108.195 108.800 -0.098 0.000 3.042 142 G HA2 0.114 4.074 3.960 0.000 0.000 0.212 142 G HA3 0.114 4.074 3.960 0.000 0.000 0.212 142 G C 1.330 175.752 174.900 -0.797 0.000 1.166 142 G CA -0.076 44.836 45.100 -0.313 0.000 0.767 142 G HN 0.277 nan 8.290 nan 0.000 0.546 143 L N -0.488 120.443 121.223 -0.487 0.000 2.730 143 L HA 0.316 4.657 4.340 0.000 0.000 0.236 143 L C 0.598 177.450 176.870 -0.030 0.000 1.061 143 L CA 0.046 54.676 54.840 -0.349 0.000 0.898 143 L CB 0.849 42.788 42.059 -0.200 0.000 1.270 143 L HN 0.111 nan 8.230 nan 0.000 0.500 144 V N -3.658 116.328 119.914 0.121 0.000 3.156 144 V HA 0.944 5.064 4.120 0.000 0.000 0.310 144 V C -0.165 176.162 176.094 0.387 0.000 1.234 144 V CA -0.470 61.986 62.300 0.260 0.000 1.065 144 V CB 1.106 33.046 31.823 0.195 0.000 1.088 144 V HN -0.029 nan 8.190 nan 0.000 0.451 145 G N -0.172 108.814 108.800 0.311 0.000 2.552 145 G HA2 0.740 4.701 3.960 0.000 0.000 0.324 145 G HA3 0.740 4.701 3.960 0.000 0.000 0.324 145 G C -0.798 174.325 174.900 0.373 0.000 1.217 145 G CA -0.549 44.731 45.100 0.299 0.000 0.989 145 G HN 1.127 nan 8.290 nan 0.000 0.490 146 S N -1.172 114.700 115.700 0.287 0.000 2.588 146 S HA 0.618 5.088 4.470 0.000 0.000 0.275 146 S C 0.094 174.780 174.600 0.144 0.000 1.130 146 S CA -0.637 57.718 58.200 0.258 0.000 0.855 146 S CB 1.599 65.016 63.200 0.361 0.000 1.116 146 S HN 1.118 nan 8.310 nan 0.000 0.472 147 T N -0.636 113.997 114.554 0.131 0.000 2.937 147 T HA 0.429 4.779 4.350 0.000 0.000 0.316 147 T C 1.426 176.195 174.700 0.115 0.000 1.079 147 T CA 0.463 62.629 62.100 0.109 0.000 1.131 147 T CB -0.050 68.874 68.868 0.094 0.000 1.000 147 T HN 1.840 nan 8.240 nan 0.000 0.549 148 G N 1.999 110.880 108.800 0.134 0.000 2.184 148 G HA2 -0.291 3.669 3.960 0.000 0.000 0.264 148 G HA3 -0.291 3.669 3.960 0.000 0.000 0.264 148 G C 0.361 175.420 174.900 0.264 0.000 0.975 148 G CA 0.500 45.705 45.100 0.176 0.000 0.642 148 G HN 0.845 nan 8.290 nan 0.000 0.536 149 K N 0.167 120.683 120.400 0.192 0.000 2.861 149 K HA 0.629 4.949 4.320 0.000 0.000 0.210 149 K C 2.099 178.767 176.600 0.113 0.000 1.112 149 K CA 0.280 56.676 56.287 0.182 0.000 1.076 149 K CB 0.507 32.987 32.500 -0.035 0.000 0.853 149 K HN 0.349 nan 8.250 nan 0.000 0.463 150 A N 1.434 124.289 122.820 0.057 0.000 1.896 150 A HA -0.290 4.030 4.320 0.000 0.000 0.220 150 A C 2.300 179.831 177.584 -0.088 0.000 1.206 150 A CA 2.551 54.562 52.037 -0.043 0.000 0.647 150 A CB -0.526 18.416 19.000 -0.095 0.000 0.828 150 A HN 0.443 nan 8.150 nan 0.000 0.455 151 A N -2.422 120.164 122.820 -0.390 0.000 1.897 151 A HA 0.014 4.334 4.320 0.000 0.000 0.215 151 A C 2.169 179.594 177.584 -0.266 0.000 1.181 151 A CA 1.505 53.238 52.037 -0.506 0.000 0.620 151 A CB -0.769 17.888 19.000 -0.571 0.000 0.821 151 A HN 0.690 nan 8.150 nan 0.000 0.443 152 Y N 0.710 120.919 120.300 -0.151 0.000 2.145 152 Y HA -0.206 4.344 4.550 0.000 0.000 0.286 152 Y C 2.407 178.259 175.900 -0.080 0.000 1.145 152 Y CA 2.105 60.155 58.100 -0.083 0.000 1.148 152 Y CB -0.188 38.260 38.460 -0.020 0.000 0.981 152 Y HN 0.084 nan 8.280 nan 0.000 0.507 153 V N 0.246 120.229 119.914 0.115 0.000 2.295 153 V HA -0.357 3.763 4.120 0.000 0.000 0.246 153 V C 2.638 178.726 176.094 -0.009 0.000 1.049 153 V CA 1.838 64.187 62.300 0.082 0.000 1.024 153 V CB -1.665 30.198 31.823 0.066 0.000 0.648 153 V HN 0.557 nan 8.190 nan 0.000 0.447 154 A N 0.080 122.847 122.820 -0.088 0.000 1.883 154 A HA -0.157 4.163 4.320 0.000 0.000 0.217 154 A C 2.430 179.942 177.584 -0.119 0.000 1.186 154 A CA 2.388 54.365 52.037 -0.099 0.000 0.624 154 A CB -0.873 18.093 19.000 -0.058 0.000 0.822 154 A HN 0.589 nan 8.150 nan 0.000 0.444 155 A N -0.475 122.209 122.820 -0.228 0.000 1.873 155 A HA -0.119 4.201 4.320 0.000 0.000 0.215 155 A C 2.080 179.554 177.584 -0.183 0.000 1.186 155 A CA 1.757 53.654 52.037 -0.234 0.000 0.616 155 A CB -0.361 18.454 19.000 -0.308 0.000 0.823 155 A HN 0.348 nan 8.150 nan 0.000 0.442 156 K N -0.447 119.818 120.400 -0.225 0.000 2.097 156 K HA -0.165 4.155 4.320 0.000 0.000 0.206 156 K C 1.805 178.366 176.600 -0.066 0.000 1.049 156 K CA 1.839 58.014 56.287 -0.188 0.000 0.933 156 K CB -0.700 31.644 32.500 -0.261 0.000 0.717 156 K HN 0.684 nan 8.250 nan 0.000 0.442 157 H N -0.164 118.840 119.070 -0.109 0.000 2.353 157 H HA -0.045 4.511 4.556 0.000 0.000 0.300 157 H C 2.133 177.416 175.328 -0.074 0.000 1.090 157 H CA 1.730 57.736 56.048 -0.069 0.000 1.327 157 H CB -0.598 29.141 29.762 -0.038 0.000 1.383 157 H HN 0.377 nan 8.280 nan 0.000 0.508 158 G N -0.123 108.701 108.800 0.040 0.000 2.442 158 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 158 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 158 G C 1.831 176.699 174.900 -0.053 0.000 1.141 158 G CA 1.236 46.321 45.100 -0.024 0.000 0.763 158 G HN 0.315 nan 8.290 nan 0.000 0.554 159 V N 0.428 120.298 119.914 -0.073 0.000 2.343 159 V HA -0.170 3.951 4.120 0.000 0.000 0.247 159 V C 3.010 179.056 176.094 -0.079 0.000 1.051 159 V CA 1.430 63.683 62.300 -0.080 0.000 1.036 159 V CB -0.373 31.392 31.823 -0.098 0.000 0.654 159 V HN 0.252 nan 8.190 nan 0.000 0.451 160 V N 0.895 120.754 119.914 -0.092 0.000 2.287 160 V HA -0.207 3.913 4.120 0.000 0.000 0.248 160 V C 2.583 178.634 176.094 -0.072 0.000 1.053 160 V CA 2.333 64.574 62.300 -0.098 0.000 1.027 160 V CB -1.305 30.430 31.823 -0.145 0.000 0.646 160 V HN 0.616 nan 8.190 nan 0.000 0.447 161 G N -0.443 108.324 108.800 -0.054 0.000 2.404 161 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 161 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 161 G C 1.558 176.429 174.900 -0.049 0.000 1.174 161 G CA 0.958 46.033 45.100 -0.042 0.000 0.780 161 G HN 0.413 nan 8.290 nan 0.000 0.537 162 L N 1.315 122.506 121.223 -0.054 0.000 2.013 162 L HA -0.097 4.243 4.340 0.000 0.000 0.212 162 L C 2.856 179.696 176.870 -0.051 0.000 1.073 162 L CA 2.719 57.527 54.840 -0.053 0.000 0.753 162 L CB -1.144 40.886 42.059 -0.048 0.000 0.890 162 L HN 0.213 nan 8.230 nan 0.000 0.432 163 T N -0.412 114.106 114.554 -0.060 0.000 2.720 163 T HA -0.226 4.124 4.350 0.000 0.000 0.268 163 T C 1.857 176.515 174.700 -0.071 0.000 1.037 163 T CA 1.911 63.969 62.100 -0.071 0.000 1.144 163 T CB -0.184 68.632 68.868 -0.086 0.000 0.864 163 T HN 0.400 nan 8.240 nan 0.000 0.444 164 K N 0.459 120.823 120.400 -0.061 0.000 2.057 164 K HA -0.021 4.299 4.320 0.000 0.000 0.207 164 K C 2.343 178.913 176.600 -0.050 0.000 1.049 164 K CA 0.840 57.095 56.287 -0.054 0.000 0.931 164 K CB -0.442 32.033 32.500 -0.042 0.000 0.714 164 K HN 0.130 nan 8.250 nan 0.000 0.440 165 V N 1.141 121.027 119.914 -0.047 0.000 2.255 165 V HA -0.258 3.863 4.120 0.000 0.000 0.247 165 V C 2.280 178.348 176.094 -0.043 0.000 1.051 165 V CA 1.721 63.995 62.300 -0.043 0.000 1.018 165 V CB -0.407 31.390 31.823 -0.043 0.000 0.641 165 V HN 0.091 nan 8.190 nan 0.000 0.445 166 V N 0.892 120.778 119.914 -0.046 0.000 2.332 166 V HA -0.208 3.912 4.120 0.000 0.000 0.248 166 V C 2.651 178.703 176.094 -0.069 0.000 1.055 166 V CA 2.200 64.469 62.300 -0.052 0.000 1.038 166 V CB -1.625 30.166 31.823 -0.053 0.000 0.651 166 V HN 0.618 nan 8.190 nan 0.000 0.450 167 G N 0.142 108.896 108.800 -0.077 0.000 2.446 167 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 167 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 167 G C 1.579 176.437 174.900 -0.071 0.000 1.168 167 G CA 1.220 46.267 45.100 -0.088 0.000 0.771 167 G HN 0.483 nan 8.290 nan 0.000 0.551 168 L N 0.026 121.215 121.223 -0.055 0.000 2.046 168 L HA -0.046 4.294 4.340 0.000 0.000 0.208 168 L C 2.818 179.663 176.870 -0.042 0.000 1.077 168 L CA 1.330 56.144 54.840 -0.044 0.000 0.747 168 L CB -0.491 41.547 42.059 -0.035 0.000 0.896 168 L HN 0.254 nan 8.230 nan 0.000 0.432 169 E N -0.417 119.757 120.200 -0.043 0.000 2.204 169 E HA -0.169 4.181 4.350 0.000 0.000 0.195 169 E C 1.635 178.208 176.600 -0.045 0.000 0.990 169 E CA 1.609 57.986 56.400 -0.039 0.000 0.821 169 E CB -0.019 29.661 29.700 -0.034 0.000 0.750 169 E HN 0.572 nan 8.360 nan 0.000 0.477 170 T N -2.924 111.595 114.554 -0.059 0.000 3.145 170 T HA 0.426 4.776 4.350 0.000 0.000 0.255 170 T C 1.480 176.138 174.700 -0.072 0.000 1.039 170 T CA 0.217 62.275 62.100 -0.071 0.000 0.928 170 T CB 0.764 69.574 68.868 -0.096 0.000 1.029 170 T HN 0.075 nan 8.240 nan 0.000 0.554 171 A N 2.205 124.991 122.820 -0.057 0.000 2.016 171 A HA 0.089 4.409 4.320 0.000 0.000 0.217 171 A C 2.324 179.880 177.584 -0.046 0.000 1.162 171 A CA 1.301 53.305 52.037 -0.054 0.000 0.662 171 A CB -0.861 18.113 19.000 -0.044 0.000 0.812 171 A HN 0.647 nan 8.150 nan 0.000 0.450 172 T N -1.486 113.045 114.554 -0.039 0.000 3.206 172 T HA 0.339 4.689 4.350 0.000 0.000 0.253 172 T C 0.587 175.268 174.700 -0.032 0.000 1.042 172 T CA 0.373 62.455 62.100 -0.030 0.000 0.931 172 T CB -0.583 68.273 68.868 -0.021 0.000 1.029 172 T HN 0.509 nan 8.240 nan 0.000 0.564 173 S N 0.516 116.188 115.700 -0.046 0.000 2.798 173 S HA 0.504 4.974 4.470 0.000 0.000 0.312 173 S C 0.323 174.881 174.600 -0.070 0.000 1.122 173 S CA -1.000 57.172 58.200 -0.048 0.000 0.949 173 S CB 1.042 64.208 63.200 -0.057 0.000 1.235 173 S HN 0.050 nan 8.310 nan 0.000 0.552 174 N N 0.079 118.735 118.700 -0.072 0.000 2.314 174 N HA 0.197 4.937 4.740 0.000 0.000 0.200 174 N C -0.533 174.798 175.510 -0.300 0.000 1.135 174 N CA 0.134 53.113 53.050 -0.118 0.000 0.835 174 N CB 0.108 38.597 38.487 0.003 0.000 0.989 174 N HN 0.389 nan 8.380 nan 0.000 0.478 175 V N 1.239 121.005 119.914 -0.247 0.000 2.407 175 V HA 0.331 4.451 4.120 0.000 0.000 0.278 175 V C 0.677 176.612 176.094 -0.265 0.000 1.037 175 V CA -0.649 61.465 62.300 -0.311 0.000 0.900 175 V CB 1.229 32.926 31.823 -0.210 0.000 0.983 175 V HN 0.188 nan 8.190 nan 0.000 0.459 176 T N 1.177 115.540 114.554 -0.318 0.000 2.932 176 T HA 0.636 4.986 4.350 0.000 0.000 0.289 176 T C -0.655 173.909 174.700 -0.226 0.000 1.039 176 T CA -0.755 61.197 62.100 -0.247 0.000 1.024 176 T CB 1.734 70.449 68.868 -0.254 0.000 1.090 176 T HN 0.778 nan 8.240 nan 0.000 0.496 177 C N 3.345 122.533 119.300 -0.186 0.000 2.431 177 C HA 0.809 5.269 4.460 0.000 0.000 0.321 177 C C -1.252 173.631 174.990 -0.177 0.000 1.202 177 C CA -0.391 58.527 59.018 -0.166 0.000 1.398 177 C CB -0.105 27.558 27.740 -0.128 0.000 2.047 177 C HN 0.992 nan 8.230 nan 0.000 0.465 178 N N 2.558 121.143 118.700 -0.192 0.000 2.610 178 N HA 0.792 5.532 4.740 0.000 0.000 0.264 178 N C -1.235 174.166 175.510 -0.182 0.000 1.348 178 N CA -0.341 52.569 53.050 -0.234 0.000 0.819 178 N CB 2.223 40.492 38.487 -0.363 0.000 1.521 178 N HN 0.920 nan 8.380 nan 0.000 0.497 179 A N 0.587 123.301 122.820 -0.176 0.000 2.413 179 A HA 0.816 5.137 4.320 0.000 0.000 0.307 179 A C -0.883 176.657 177.584 -0.072 0.000 1.087 179 A CA -0.539 51.432 52.037 -0.109 0.000 0.750 179 A CB 1.058 20.002 19.000 -0.092 0.000 1.296 179 A HN 0.567 nan 8.150 nan 0.000 0.423 180 I N 0.285 120.836 120.570 -0.031 0.000 2.474 180 I HA 0.334 4.504 4.170 0.000 0.000 0.294 180 I C -0.921 175.197 176.117 0.000 0.000 1.005 180 I CA -0.459 60.857 61.300 0.027 0.000 1.113 180 I CB 2.096 40.124 38.000 0.047 0.000 1.289 180 I HN 0.580 nan 8.210 nan 0.000 0.436 181 C N 6.643 125.945 119.300 0.003 0.000 2.621 181 C HA 0.350 4.811 4.460 0.000 0.000 0.272 181 C C -2.311 172.627 174.990 -0.086 0.000 1.119 181 C CA -1.580 57.396 59.018 -0.070 0.000 1.593 181 C CB -0.399 27.276 27.740 -0.108 0.000 1.749 181 C HN 0.416 nan 8.230 nan 0.000 0.420 182 P HA 0.226 nan 4.420 nan 0.000 0.269 182 P C 0.588 177.784 177.300 -0.173 0.000 1.209 182 P CA 0.795 63.871 63.100 -0.040 0.000 0.776 182 P CB 0.735 32.451 31.700 0.026 0.000 0.876 183 G N 0.685 109.419 108.800 -0.110 0.000 2.714 183 G HA2 0.235 4.195 3.960 0.000 0.000 0.197 183 G HA3 0.235 4.195 3.960 0.000 0.000 0.197 183 G C -1.106 173.824 174.900 0.050 0.000 1.449 183 G CA -0.850 44.129 45.100 -0.201 0.000 1.065 183 G HN 0.421 nan 8.290 nan 0.000 0.575 184 W N -0.287 121.210 121.300 0.329 0.000 2.251 184 W HA 0.439 5.100 4.660 0.000 0.000 0.327 184 W C -0.241 176.529 176.519 0.419 0.000 1.361 184 W CA -0.557 57.024 57.345 0.393 0.000 1.234 184 W CB 0.856 30.611 29.460 0.491 0.000 1.212 184 W HN 0.061 nan 8.180 nan 0.000 0.557 185 V N 5.252 125.509 119.914 0.572 0.000 2.604 185 V HA 0.300 4.420 4.120 0.000 0.000 0.305 185 V C 0.099 176.172 176.094 -0.035 0.000 1.043 185 V CA -1.378 61.091 62.300 0.282 0.000 0.888 185 V CB 1.514 33.438 31.823 0.169 0.000 0.995 185 V HN 0.381 nan 8.190 nan 0.000 0.429 186 L N 2.612 123.563 121.223 -0.453 0.000 2.462 186 L HA 0.682 5.022 4.340 0.000 0.000 0.283 186 L C 0.272 176.974 176.870 -0.280 0.000 1.166 186 L CA 0.206 54.614 54.840 -0.720 0.000 0.964 186 L CB -0.594 40.881 42.059 -0.975 0.000 1.294 186 L HN 0.844 nan 8.230 nan 0.000 0.449 187 T N -0.723 113.734 114.554 -0.161 0.000 2.841 187 T HA 0.586 4.937 4.350 0.000 0.000 0.296 187 T C -1.800 172.877 174.700 -0.039 0.000 1.166 187 T CA -1.238 60.824 62.100 -0.063 0.000 1.007 187 T CB 1.539 70.408 68.868 0.002 0.000 1.253 187 T HN 0.271 nan 8.240 nan 0.000 0.511 188 P HA 0.155 nan 4.420 nan 0.000 0.223 188 P C 0.784 178.102 177.300 0.029 0.000 1.144 188 P CA 0.109 63.212 63.100 0.005 0.000 0.783 188 P CB -0.091 31.621 31.700 0.020 0.000 0.771 208 Q N 0.114 119.933 119.800 0.031 0.000 1.990 208 Q HA -0.169 4.171 4.340 0.000 0.000 0.200 208 Q C 1.746 177.710 176.000 -0.060 0.000 0.980 208 Q CA 2.279 58.099 55.803 0.028 0.000 0.832 208 Q CB -0.908 27.900 28.738 0.117 0.000 0.897 208 Q HN 0.938 nan 8.270 nan 0.000 0.427 209 H N 1.552 120.568 119.070 -0.090 0.000 2.325 209 H HA -0.188 4.368 4.556 0.000 0.000 0.293 209 H C 1.359 176.622 175.328 -0.107 0.000 1.106 209 H CA 2.245 58.231 56.048 -0.104 0.000 1.247 209 H CB 0.059 29.781 29.762 -0.066 0.000 1.359 209 H HN 0.183 nan 8.280 nan 0.000 0.488 210 D N 0.232 120.576 120.400 -0.093 0.000 2.088 210 D HA -0.182 4.459 4.640 0.000 0.000 0.191 210 D C 2.432 178.611 176.300 -0.202 0.000 0.992 210 D CA 1.422 55.346 54.000 -0.127 0.000 0.831 210 D CB -0.820 39.971 40.800 -0.014 0.000 0.973 210 D HN 0.397 nan 8.370 nan 0.000 0.447 211 L N 0.338 121.443 121.223 -0.196 0.000 2.021 211 L HA -0.212 4.128 4.340 0.000 0.000 0.215 211 L C 2.180 178.881 176.870 -0.281 0.000 1.074 211 L CA 1.427 56.112 54.840 -0.259 0.000 0.760 211 L CB -0.451 41.351 42.059 -0.428 0.000 0.889 211 L HN -0.003 nan 8.230 nan 0.000 0.433 212 L N -0.121 120.871 121.223 -0.384 0.000 2.012 212 L HA -0.175 4.165 4.340 0.000 0.000 0.210 212 L C 2.718 179.462 176.870 -0.211 0.000 1.073 212 L CA 2.111 56.767 54.840 -0.306 0.000 0.748 212 L CB -1.652 40.156 42.059 -0.418 0.000 0.891 212 L HN 0.420 nan 8.230 nan 0.000 0.431 213 A N -0.909 121.698 122.820 -0.355 0.000 1.933 213 A HA -0.214 4.106 4.320 0.000 0.000 0.218 213 A C 2.112 179.565 177.584 -0.217 0.000 1.175 213 A CA 1.533 53.359 52.037 -0.352 0.000 0.628 213 A CB -0.508 18.148 19.000 -0.573 0.000 0.814 213 A HN 0.559 nan 8.150 nan 0.000 0.444 214 E N -0.645 119.448 120.200 -0.177 0.000 2.171 214 E HA -0.197 4.154 4.350 0.000 0.000 0.197 214 E C 1.278 177.727 176.600 -0.252 0.000 0.997 214 E CA 1.302 57.613 56.400 -0.148 0.000 0.810 214 E CB -0.033 29.622 29.700 -0.074 0.000 0.738 214 E HN 0.445 nan 8.360 nan 0.000 0.467 215 K N -0.680 119.512 120.400 -0.348 0.000 2.574 215 K HA 0.120 4.440 4.320 0.000 0.000 0.215 215 K C 0.184 176.285 176.600 -0.833 0.000 1.485 215 K CA 0.091 55.844 56.287 -0.888 0.000 1.006 215 K CB 1.076 32.724 32.500 -1.419 0.000 1.254 215 K HN -0.052 nan 8.250 nan 0.000 0.580 216 Q N 1.644 121.255 119.800 -0.315 0.000 2.523 216 Q HA 0.224 4.564 4.340 0.000 0.000 0.251 216 Q C -2.317 173.646 176.000 -0.060 0.000 1.033 216 Q CA -1.938 53.825 55.803 -0.066 0.000 0.746 216 Q CB 1.741 30.596 28.738 0.195 0.000 1.189 216 Q HN -0.195 nan 8.270 nan 0.000 0.508 217 P HA -0.284 nan 4.420 nan 0.000 0.218 217 P C 1.144 178.430 177.300 -0.023 0.000 1.154 217 P CA 1.920 64.995 63.100 -0.043 0.000 0.872 217 P CB 0.225 31.911 31.700 -0.023 0.000 0.790 218 S N -0.710 114.990 115.700 -0.000 0.000 2.442 218 S HA -0.132 4.338 4.470 0.000 0.000 0.236 218 S C 1.244 175.835 174.600 -0.016 0.000 1.007 218 S CA 0.954 59.157 58.200 0.005 0.000 0.965 218 S CB -1.305 61.913 63.200 0.029 0.000 0.773 218 S HN 0.146 nan 8.310 nan 0.000 0.504 219 L N -1.080 120.112 121.223 -0.051 0.000 4.291 219 L HA -0.190 4.151 4.340 0.000 0.000 0.413 219 L C 0.136 176.935 176.870 -0.119 0.000 1.162 219 L CA 0.259 55.043 54.840 -0.093 0.000 0.961 219 L CB -2.748 39.296 42.059 -0.025 0.000 2.095 219 L HN 0.630 nan 8.230 nan 0.000 0.838 220 A N -0.580 122.174 122.820 -0.110 0.000 2.422 220 A HA 0.794 5.115 4.320 0.000 0.000 0.302 220 A C -0.480 177.061 177.584 -0.071 0.000 1.041 220 A CA -0.423 51.562 52.037 -0.086 0.000 0.708 220 A CB 0.881 19.896 19.000 0.026 0.000 1.257 220 A HN 0.072 nan 8.150 nan 0.000 0.414 221 F N 1.182 121.195 119.950 0.105 0.000 2.459 221 F HA 0.327 4.854 4.527 0.000 0.000 0.346 221 F C 0.836 176.710 175.800 0.125 0.000 1.128 221 F CA 0.097 58.177 58.000 0.134 0.000 1.268 221 F CB 1.088 40.142 39.000 0.090 0.000 1.161 221 F HN 0.296 nan 8.300 nan 0.000 0.583 222 V N 2.044 122.192 119.914 0.389 0.000 2.530 222 V HA 0.178 4.298 4.120 0.000 0.000 0.282 222 V C 0.361 176.559 176.094 0.174 0.000 1.048 222 V CA -0.611 61.844 62.300 0.258 0.000 0.997 222 V CB 1.109 33.073 31.823 0.236 0.000 0.987 222 V HN 0.872 nan 8.190 nan 0.000 0.477 223 T N 2.857 117.421 114.554 0.016 0.000 2.918 223 T HA 0.378 4.728 4.350 0.000 0.000 0.283 223 T C -1.848 172.836 174.700 -0.026 0.000 1.001 223 T CA -1.989 60.065 62.100 -0.077 0.000 1.041 223 T CB 1.679 70.374 68.868 -0.288 0.000 1.028 223 T HN 0.406 nan 8.240 nan 0.000 0.511 224 P HA -0.072 nan 4.420 nan 0.000 0.216 224 P C 1.055 178.377 177.300 0.035 0.000 1.150 224 P CA 1.050 64.162 63.100 0.021 0.000 0.837 224 P CB 0.053 31.762 31.700 0.014 0.000 0.786 225 E N -1.600 118.604 120.200 0.006 0.000 2.072 225 E HA -0.181 4.170 4.350 0.000 0.000 0.191 225 E C 1.953 178.652 176.600 0.165 0.000 0.985 225 E CA 1.094 57.531 56.400 0.062 0.000 0.801 225 E CB -1.103 28.625 29.700 0.046 0.000 0.750 225 E HN 0.516 nan 8.360 nan 0.000 0.452 226 H N 0.249 119.353 119.070 0.057 0.000 2.319 226 H HA -0.075 4.481 4.556 0.000 0.000 0.299 226 H C 2.032 177.399 175.328 0.065 0.000 1.092 226 H CA 1.040 57.123 56.048 0.059 0.000 1.302 226 H CB -0.105 29.694 29.762 0.062 0.000 1.373 226 H HN 0.070 nan 8.280 nan 0.000 0.497 227 L N 0.023 121.360 121.223 0.190 0.000 2.141 227 L HA -0.091 4.249 4.340 0.000 0.000 0.209 227 L C 2.891 179.829 176.870 0.114 0.000 1.094 227 L CA 0.877 55.798 54.840 0.134 0.000 0.763 227 L CB -0.526 41.594 42.059 0.103 0.000 0.908 227 L HN 0.348 nan 8.230 nan 0.000 0.437 228 G N -0.311 108.550 108.800 0.102 0.000 2.421 228 G HA2 -0.224 3.737 3.960 0.000 0.000 0.216 228 G HA3 -0.224 3.737 3.960 0.000 0.000 0.216 228 G C 1.463 176.419 174.900 0.095 0.000 1.171 228 G CA 0.425 45.573 45.100 0.080 0.000 0.775 228 G HN 0.278 nan 8.290 nan 0.000 0.543 229 E N 0.249 120.519 120.200 0.116 0.000 2.110 229 E HA -0.048 4.302 4.350 0.000 0.000 0.193 229 E C 2.443 179.137 176.600 0.156 0.000 0.988 229 E CA 0.284 56.757 56.400 0.121 0.000 0.804 229 E CB -0.378 29.388 29.700 0.110 0.000 0.745 229 E HN 0.427 nan 8.360 nan 0.000 0.458 230 L N 0.697 122.014 121.223 0.157 0.000 2.109 230 L HA -0.114 4.226 4.340 0.000 0.000 0.207 230 L C 2.292 179.294 176.870 0.221 0.000 1.086 230 L CA 0.719 55.686 54.840 0.212 0.000 0.760 230 L CB -0.122 42.052 42.059 0.192 0.000 0.910 230 L HN -0.022 nan 8.230 nan 0.000 0.437 231 V N 0.326 120.323 119.914 0.139 0.000 2.324 231 V HA -0.334 3.786 4.120 0.000 0.000 0.250 231 V C 2.475 178.625 176.094 0.094 0.000 1.060 231 V CA 1.910 64.264 62.300 0.090 0.000 1.042 231 V CB -0.598 31.259 31.823 0.056 0.000 0.650 231 V HN 0.418 nan 8.190 nan 0.000 0.450 232 L N -0.542 120.749 121.223 0.113 0.000 2.056 232 L HA -0.107 4.233 4.340 0.000 0.000 0.207 232 L C 2.164 179.101 176.870 0.111 0.000 1.078 232 L CA 1.866 56.763 54.840 0.095 0.000 0.749 232 L CB -0.827 41.283 42.059 0.086 0.000 0.901 232 L HN 0.326 nan 8.230 nan 0.000 0.433 233 F N -0.003 119.984 119.950 0.062 0.000 2.065 233 F HA -0.285 4.242 4.527 0.000 0.000 0.298 233 F C 2.109 177.948 175.800 0.064 0.000 1.112 233 F CA 2.109 60.156 58.000 0.079 0.000 1.212 233 F CB -0.440 38.630 39.000 0.118 0.000 0.975 233 F HN 0.050 nan 8.300 nan 0.000 0.476 234 L N -0.600 120.674 121.223 0.085 0.000 2.191 234 L HA -0.282 4.058 4.340 0.000 0.000 0.212 234 L C 2.363 179.144 176.870 -0.148 0.000 1.103 234 L CA 0.988 55.768 54.840 -0.100 0.000 0.769 234 L CB -0.940 41.077 42.059 -0.070 0.000 0.908 234 L HN 0.307 nan 8.230 nan 0.000 0.438 235 C N -0.495 118.775 119.300 -0.051 0.000 2.472 235 C HA -0.015 4.445 4.460 0.000 0.000 0.278 235 C C 1.885 176.925 174.990 0.085 0.000 1.447 235 C CA -0.068 58.989 59.018 0.064 0.000 1.773 235 C CB -1.551 26.279 27.740 0.149 0.000 1.793 235 C HN 0.563 nan 8.230 nan 0.000 0.544 236 S N 1.132 116.766 115.700 -0.111 0.000 2.614 236 S HA 0.187 4.657 4.470 0.000 0.000 0.265 236 S C 0.860 175.399 174.600 -0.102 0.000 1.303 236 S CA 0.070 58.195 58.200 -0.126 0.000 1.000 236 S CB 0.835 63.872 63.200 -0.271 0.000 0.935 236 S HN 0.472 nan 8.310 nan 0.000 0.551 237 E N 1.523 121.698 120.200 -0.042 0.000 2.209 237 E HA -0.142 4.209 4.350 0.000 0.000 0.196 237 E C 1.770 178.316 176.600 -0.090 0.000 0.993 237 E CA 1.610 58.001 56.400 -0.016 0.000 0.819 237 E CB -0.827 28.879 29.700 0.010 0.000 0.745 237 E HN 0.793 nan 8.360 nan 0.000 0.477 238 A N 0.181 122.887 122.820 -0.190 0.000 2.070 238 A HA 0.039 4.359 4.320 0.000 0.000 0.220 238 A C 2.262 179.693 177.584 -0.254 0.000 1.159 238 A CA 1.251 53.169 52.037 -0.198 0.000 0.656 238 A CB -0.867 18.018 19.000 -0.191 0.000 0.800 238 A HN 0.396 nan 8.150 nan 0.000 0.453 239 G N -0.359 108.198 108.800 -0.405 0.000 2.985 239 G HA2 0.105 4.065 3.960 0.000 0.000 0.209 239 G HA3 0.105 4.065 3.960 0.000 0.000 0.209 239 G C 1.569 176.374 174.900 -0.159 0.000 1.165 239 G CA 0.980 45.913 45.100 -0.278 0.000 0.776 239 G HN 0.730 nan 8.290 nan 0.000 0.541 240 S N 0.104 115.740 115.700 -0.107 0.000 2.419 240 S HA -0.114 4.356 4.470 0.000 0.000 0.235 240 S C 1.684 176.241 174.600 -0.071 0.000 1.019 240 S CA 1.065 59.217 58.200 -0.080 0.000 0.982 240 S CB -0.028 63.156 63.200 -0.027 0.000 0.789 240 S HN 0.279 nan 8.310 nan 0.000 0.490 241 Q N 0.630 120.407 119.800 -0.038 0.000 2.155 241 Q HA 0.385 4.725 4.340 0.000 0.000 0.220 241 Q C -0.684 175.308 176.000 -0.012 0.000 0.819 241 Q CA -0.052 55.739 55.803 -0.021 0.000 1.032 241 Q CB 1.087 29.831 28.738 0.011 0.000 1.151 241 Q HN 0.436 nan 8.270 nan 0.000 0.487 242 V N 2.517 122.400 119.914 -0.051 0.000 2.387 242 V HA 0.259 4.379 4.120 0.000 0.000 0.260 242 V C 0.262 176.248 176.094 -0.180 0.000 1.054 242 V CA 0.095 62.327 62.300 -0.113 0.000 0.967 242 V CB 0.042 31.716 31.823 -0.247 0.000 1.036 242 V HN 0.096 nan 8.190 nan 0.000 0.481 243 R N 3.379 123.801 120.500 -0.131 0.000 2.532 243 R HA 0.579 4.919 4.340 0.000 0.000 0.297 243 R C 0.862 177.093 176.300 -0.114 0.000 0.984 243 R CA -0.272 55.751 56.100 -0.129 0.000 0.884 243 R CB 1.901 32.148 30.300 -0.088 0.000 1.182 243 R HN 0.863 nan 8.270 nan 0.000 0.442 244 G N 1.232 109.952 108.800 -0.134 0.000 2.143 244 G HA2 -0.304 3.656 3.960 0.000 0.000 0.248 244 G HA3 -0.304 3.656 3.960 0.000 0.000 0.248 244 G C 0.151 174.992 174.900 -0.098 0.000 0.991 244 G CA 0.308 45.347 45.100 -0.101 0.000 0.689 244 G HN 0.806 nan 8.290 nan 0.000 0.522 245 A N -0.580 122.144 122.820 -0.160 0.000 2.252 245 A HA 1.003 5.323 4.320 0.000 0.000 0.305 245 A C 0.540 178.044 177.584 -0.134 0.000 1.097 245 A CA 0.463 52.423 52.037 -0.130 0.000 0.849 245 A CB 1.368 20.203 19.000 -0.274 0.000 1.142 245 A HN 2.116 nan 8.150 nan 0.000 0.499 246 A N 0.245 123.086 122.820 0.034 0.000 2.651 246 A HA 0.536 4.856 4.320 0.000 0.000 0.290 246 A C -1.673 176.057 177.584 0.244 0.000 1.185 246 A CA -0.242 51.826 52.037 0.051 0.000 0.746 246 A CB 0.225 19.220 19.000 -0.009 0.000 1.213 246 A HN 0.642 nan 8.150 nan 0.000 0.429 247 W N 3.451 124.722 121.300 -0.049 0.000 2.391 247 W HA 0.427 5.087 4.660 -0.000 0.000 0.311 247 W C -0.092 176.395 176.519 -0.054 0.000 1.087 247 W CA -1.206 56.114 57.345 -0.042 0.000 1.209 247 W CB 1.300 30.748 29.460 -0.021 0.000 1.273 247 W HN 0.739 nan 8.180 nan 0.000 0.482 248 N N 1.884 120.652 118.700 0.113 0.000 2.456 248 N HA 0.490 5.230 4.740 0.000 0.000 0.288 248 N C -1.438 174.079 175.510 0.012 0.000 1.059 248 N CA -0.502 52.560 53.050 0.021 0.000 0.946 248 N CB 2.141 40.604 38.487 -0.040 0.000 1.150 248 N HN 0.092 nan 8.380 nan 0.000 0.479 249 V N 2.021 121.946 119.914 0.019 0.000 2.357 249 V HA 0.226 4.346 4.120 0.000 0.000 0.281 249 V C -0.510 175.613 176.094 0.048 0.000 1.015 249 V CA -0.542 61.782 62.300 0.040 0.000 0.827 249 V CB 0.821 32.690 31.823 0.076 0.000 1.018 249 V HN 0.955 nan 8.190 nan 0.000 0.432 250 D N 2.445 122.880 120.400 0.058 0.000 2.530 250 D HA 0.137 4.777 4.640 0.000 0.000 0.290 250 D C 1.227 177.624 176.300 0.161 0.000 1.398 250 D CA 0.478 54.532 54.000 0.090 0.000 0.848 250 D CB 0.201 41.005 40.800 0.006 0.000 1.279 250 D HN 0.798 nan 8.370 nan 0.000 0.483 251 G N 0.335 109.205 108.800 0.117 0.000 2.180 251 G HA2 -0.034 3.926 3.960 0.000 0.000 0.263 251 G HA3 -0.034 3.926 3.960 0.000 0.000 0.263 251 G C 1.253 176.205 174.900 0.087 0.000 0.989 251 G CA 0.981 46.143 45.100 0.103 0.000 0.692 251 G HN 1.556 nan 8.290 nan 0.000 0.526 252 G N -2.344 106.513 108.800 0.096 0.000 2.192 252 G HA2 -0.245 3.715 3.960 0.000 0.000 0.193 252 G HA3 -0.245 3.715 3.960 0.000 0.000 0.193 252 G C 1.124 176.102 174.900 0.130 0.000 0.999 252 G CA 0.814 45.960 45.100 0.076 0.000 0.659 252 G HN 1.077 nan 8.290 nan 0.000 0.503 253 W N 1.208 122.475 121.300 -0.056 0.000 2.321 253 W HA 0.021 4.681 4.660 0.000 0.000 0.306 253 W C 1.871 178.345 176.519 -0.074 0.000 1.217 253 W CA 1.958 59.255 57.345 -0.081 0.000 1.257 253 W CB -0.540 28.834 29.460 -0.144 0.000 1.145 253 W HN 0.293 nan 8.180 nan 0.000 0.509 254 L N 0.501 121.884 121.223 0.266 0.000 2.418 254 L HA 0.007 4.347 4.340 0.000 0.000 0.218 254 L C 2.618 179.543 176.870 0.091 0.000 1.125 254 L CA 0.664 55.598 54.840 0.156 0.000 0.835 254 L CB -1.051 41.028 42.059 0.032 0.000 0.953 254 L HN -0.117 nan 8.230 nan 0.000 0.454 255 A N 0.285 123.148 122.820 0.071 0.000 2.015 255 A HA -0.128 4.192 4.320 0.000 0.000 0.219 255 A C 1.283 178.886 177.584 0.031 0.000 1.163 255 A CA 0.779 52.836 52.037 0.034 0.000 0.646 255 A CB -0.285 18.727 19.000 0.020 0.000 0.806 255 A HN 0.566 nan 8.150 nan 0.000 0.448 256 Q N 0.000 119.824 119.800 0.040 0.000 2.315 256 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 256 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 256 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 256 Q HN 0.000 nan 8.270 nan 0.000 0.481