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 3jq8_1_C DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE XNLSIVNLCD AMVDQPXMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLXXX XXGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.533 176.600 -0.112 0.000 1.382 2 E CA 0.000 56.358 56.400 -0.070 0.000 0.976 2 E CB 0.000 29.673 29.700 -0.046 0.000 0.812 3 A N 1.258 123.996 122.820 -0.137 0.000 2.511 3 A HA 0.536 4.856 4.320 -0.001 0.000 0.242 3 A C -2.212 175.227 177.584 -0.242 0.000 1.069 3 A CA -0.605 51.303 52.037 -0.215 0.000 0.763 3 A CB -0.598 18.268 19.000 -0.223 0.000 1.001 3 A HN 0.379 nan 8.150 nan 0.000 0.498 4 P HA 0.465 nan 4.420 nan 0.000 0.276 4 P C -0.617 176.572 177.300 -0.186 0.000 1.244 4 P CA -0.156 62.766 63.100 -0.297 0.000 0.801 4 P CB 1.080 32.478 31.700 -0.504 0.000 1.006 5 A N 0.993 123.800 122.820 -0.021 0.000 2.350 5 A HA 0.773 5.092 4.320 -0.001 0.000 0.324 5 A C -0.814 176.877 177.584 0.178 0.000 1.118 5 A CA -0.642 51.395 52.037 -0.001 0.000 0.783 5 A CB 1.050 20.020 19.000 -0.051 0.000 1.236 5 A HN 0.534 nan 8.150 nan 0.000 0.457 6 A N 1.365 124.267 122.820 0.137 0.000 2.365 6 A HA 0.695 5.014 4.320 -0.001 0.000 0.318 6 A C -0.954 176.686 177.584 0.092 0.000 1.091 6 A CA -0.472 51.605 52.037 0.067 0.000 0.763 6 A CB 1.387 20.311 19.000 -0.127 0.000 1.248 6 A HN 1.086 nan 8.150 nan 0.000 0.442 7 V N 2.511 122.476 119.914 0.085 0.000 2.398 7 V HA 0.468 4.588 4.120 -0.001 0.000 0.286 7 V C -0.530 175.585 176.094 0.035 0.000 1.026 7 V CA -0.315 62.042 62.300 0.095 0.000 0.868 7 V CB 1.459 33.351 31.823 0.116 0.000 0.982 7 V HN 0.644 nan 8.190 nan 0.000 0.443 8 V N 4.346 124.297 119.914 0.062 0.000 2.407 8 V HA 0.418 4.538 4.120 -0.001 0.000 0.291 8 V C 0.346 176.505 176.094 0.108 0.000 1.018 8 V CA -0.638 61.689 62.300 0.045 0.000 0.842 8 V CB 2.045 33.889 31.823 0.034 0.000 0.996 8 V HN 0.977 nan 8.190 nan 0.000 0.426 9 T N 0.708 115.303 114.554 0.068 0.000 2.910 9 T HA 0.530 4.880 4.350 -0.001 0.000 0.293 9 T C 1.044 175.899 174.700 0.260 0.000 1.015 9 T CA 0.360 62.541 62.100 0.135 0.000 1.094 9 T CB 1.325 70.111 68.868 -0.136 0.000 0.968 9 T HN 1.957 nan 8.240 nan 0.000 0.521 10 G N 1.255 110.365 108.800 0.517 0.000 2.323 10 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.292 10 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.292 10 G C 0.612 175.610 174.900 0.163 0.000 1.040 10 G CA -0.021 45.241 45.100 0.271 0.000 0.942 10 G HN 1.558 nan 8.290 nan 0.000 0.506 11 A N -1.010 121.907 122.820 0.161 0.000 2.345 11 A HA 0.741 5.061 4.320 -0.001 0.000 0.225 11 A C 2.251 179.875 177.584 0.068 0.000 1.243 11 A CA 1.216 53.314 52.037 0.101 0.000 0.875 11 A CB -0.047 19.016 19.000 0.104 0.000 0.929 11 A HN 1.697 nan 8.150 nan 0.000 0.502 12 A N -0.062 122.801 122.820 0.070 0.000 2.014 12 A HA 0.175 4.494 4.320 -0.001 0.000 0.218 12 A C 1.051 178.640 177.584 0.008 0.000 1.163 12 A CA 0.981 53.030 52.037 0.020 0.000 0.652 12 A CB 0.074 19.078 19.000 0.006 0.000 0.808 12 A HN 0.422 nan 8.150 nan 0.000 0.449 13 K N -2.301 118.115 120.400 0.026 0.000 2.480 13 K HA 0.587 4.907 4.320 -0.001 0.000 0.258 13 K C -0.003 176.607 176.600 0.016 0.000 0.990 13 K CA -0.967 55.330 56.287 0.016 0.000 0.857 13 K CB 2.135 34.648 32.500 0.020 0.000 1.384 13 K HN 0.275 nan 8.250 nan 0.000 0.446 14 R N -0.321 120.183 120.500 0.006 0.000 3.910 14 R HA -0.321 4.018 4.340 -0.001 0.000 0.415 14 R C 1.471 177.769 176.300 -0.003 0.000 0.241 14 R CA 1.566 57.665 56.100 -0.001 0.000 1.327 14 R CB -1.568 28.730 30.300 -0.003 0.000 1.012 14 R HN 0.612 nan 8.270 nan 0.000 0.557 15 I N 0.572 121.137 120.570 -0.008 0.000 2.226 15 I HA -0.197 3.972 4.170 -0.001 0.000 0.245 15 I C 2.542 178.659 176.117 -0.001 0.000 1.100 15 I CA 1.900 63.193 61.300 -0.011 0.000 1.374 15 I CB -0.668 37.318 38.000 -0.024 0.000 1.057 15 I HN 0.764 nan 8.210 nan 0.000 0.413 16 G N 0.418 109.225 108.800 0.012 0.000 2.442 16 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.219 16 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.219 16 G C 1.789 176.703 174.900 0.023 0.000 1.141 16 G CA 0.675 45.790 45.100 0.025 0.000 0.763 16 G HN 0.280 nan 8.290 nan 0.000 0.554 17 R N 0.390 120.901 120.500 0.018 0.000 2.073 17 R HA 0.031 4.371 4.340 -0.001 0.000 0.234 17 R C 2.933 179.236 176.300 0.006 0.000 1.134 17 R CA 1.394 57.500 56.100 0.011 0.000 0.952 17 R CB -0.373 29.930 30.300 0.003 0.000 0.850 17 R HN 0.289 nan 8.270 nan 0.000 0.433 18 A N 0.906 123.728 122.820 0.003 0.000 1.940 18 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 18 A C 2.117 179.703 177.584 0.002 0.000 1.176 18 A CA 1.431 53.469 52.037 0.002 0.000 0.631 18 A CB -0.489 18.510 19.000 -0.002 0.000 0.814 18 A HN 0.358 nan 8.150 nan 0.000 0.446 19 I N -0.455 120.113 120.570 -0.003 0.000 2.202 19 I HA -0.244 3.925 4.170 -0.001 0.000 0.242 19 I C 2.981 179.090 176.117 -0.014 0.000 1.091 19 I CA 1.006 62.297 61.300 -0.016 0.000 1.368 19 I CB -0.370 37.615 38.000 -0.025 0.000 1.058 19 I HN 0.350 nan 8.210 nan 0.000 0.410 20 A N 0.481 123.303 122.820 0.004 0.000 1.877 20 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 20 A C 2.450 180.061 177.584 0.045 0.000 1.186 20 A CA 1.722 53.771 52.037 0.020 0.000 0.620 20 A CB -0.993 18.025 19.000 0.030 0.000 0.822 20 A HN 0.223 nan 8.150 nan 0.000 0.443 21 V N 0.004 119.937 119.914 0.032 0.000 2.287 21 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 21 V C 2.554 178.700 176.094 0.087 0.000 1.053 21 V CA 2.496 64.825 62.300 0.049 0.000 1.027 21 V CB -0.613 31.223 31.823 0.021 0.000 0.646 21 V HN 0.615 nan 8.190 nan 0.000 0.447 22 K N -0.571 119.859 120.400 0.050 0.000 2.097 22 K HA -0.090 4.230 4.320 -0.001 0.000 0.205 22 K C 2.116 178.749 176.600 0.055 0.000 1.050 22 K CA 1.193 57.509 56.287 0.047 0.000 0.938 22 K CB -0.171 32.343 32.500 0.023 0.000 0.718 22 K HN 0.357 nan 8.250 nan 0.000 0.442 23 L N -0.043 121.194 121.223 0.025 0.000 2.046 23 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 23 L C 2.698 179.664 176.870 0.160 0.000 1.077 23 L CA 1.313 56.153 54.840 -0.001 0.000 0.747 23 L CB -0.615 41.329 42.059 -0.191 0.000 0.896 23 L HN 0.419 nan 8.230 nan 0.000 0.432 24 H N 0.442 119.545 119.070 0.055 0.000 2.321 24 H HA -0.190 4.366 4.556 -0.000 0.000 0.300 24 H C 2.120 177.480 175.328 0.052 0.000 1.087 24 H CA 1.875 57.957 56.048 0.056 0.000 1.319 24 H CB 0.193 29.971 29.762 0.026 0.000 1.379 24 H HN 0.435 nan 8.280 nan 0.000 0.501 25 Q N -0.544 119.332 119.800 0.127 0.000 2.291 25 Q HA -0.082 4.257 4.340 -0.001 0.000 0.206 25 Q C 1.935 177.948 176.000 0.022 0.000 0.976 25 Q CA 1.672 57.513 55.803 0.064 0.000 0.875 25 Q CB 0.209 28.995 28.738 0.080 0.000 0.927 25 Q HN 0.423 nan 8.270 nan 0.000 0.450 26 T N -1.557 113.033 114.554 0.059 0.000 3.043 26 T HA 0.090 4.440 4.350 -0.001 0.000 0.263 26 T C 1.137 175.839 174.700 0.004 0.000 1.094 26 T CA 0.979 63.124 62.100 0.076 0.000 1.127 26 T CB 0.382 69.360 68.868 0.182 0.000 0.905 26 T HN 0.551 nan 8.240 nan 0.000 0.490 27 G N -0.004 108.763 108.800 -0.055 0.000 2.198 27 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.156 27 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.156 27 G C -0.221 174.522 174.900 -0.261 0.000 1.012 27 G CA -0.833 44.151 45.100 -0.194 0.000 0.692 27 G HN 0.440 nan 8.290 nan 0.000 0.492 28 Y N 1.688 121.874 120.300 -0.190 0.000 2.319 28 Y HA 0.570 5.120 4.550 -0.001 0.000 0.328 28 Y C 1.459 177.213 175.900 -0.243 0.000 1.133 28 Y CA -0.206 57.785 58.100 -0.183 0.000 1.265 28 Y CB 0.612 39.007 38.460 -0.107 0.000 1.218 28 Y HN 0.063 nan 8.280 nan 0.000 0.508 29 R N 2.295 122.655 120.500 -0.234 0.000 2.390 29 R HA 0.500 4.840 4.340 -0.001 0.000 0.291 29 R C -0.917 175.137 176.300 -0.409 0.000 1.070 29 R CA -0.689 55.102 56.100 -0.514 0.000 1.014 29 R CB 0.727 30.303 30.300 -1.207 0.000 1.007 29 R HN 0.520 nan 8.270 nan 0.000 0.466 30 V N -0.540 119.279 119.914 -0.159 0.000 2.735 30 V HA 0.552 4.671 4.120 -0.001 0.000 0.310 30 V C -0.317 175.967 176.094 0.317 0.000 1.061 30 V CA -0.994 61.364 62.300 0.097 0.000 0.913 30 V CB 2.142 34.038 31.823 0.122 0.000 1.005 30 V HN 0.386 nan 8.190 nan 0.000 0.428 31 V N 5.286 125.384 119.914 0.306 0.000 2.350 31 V HA 0.444 4.564 4.120 -0.001 0.000 0.276 31 V C 0.145 176.364 176.094 0.207 0.000 1.028 31 V CA -0.208 62.264 62.300 0.286 0.000 0.860 31 V CB 1.216 33.197 31.823 0.263 0.000 0.990 31 V HN 0.804 nan 8.190 nan 0.000 0.453 32 I N 5.643 126.329 120.570 0.194 0.000 2.257 32 I HA 0.204 4.374 4.170 -0.001 0.000 0.290 32 I C 0.711 176.971 176.117 0.238 0.000 1.137 32 I CA -0.192 61.213 61.300 0.175 0.000 1.255 32 I CB -0.185 37.885 38.000 0.117 0.000 1.485 32 I HN 0.666 nan 8.210 nan 0.000 0.534 33 H N 7.281 126.444 119.070 0.154 0.000 2.815 33 H HA 0.127 4.682 4.556 -0.001 0.000 0.350 33 H C -1.346 174.111 175.328 0.215 0.000 1.080 33 H CA 0.322 56.454 56.048 0.141 0.000 1.433 33 H CB 0.770 30.572 29.762 0.067 0.000 1.432 33 H HN 0.544 nan 8.280 nan 0.000 0.592 34 Y N 2.329 122.148 120.300 -0.802 0.000 2.625 34 Y HA 0.274 4.824 4.550 -0.001 0.000 0.338 34 Y C 0.158 175.750 175.900 -0.513 0.000 1.123 34 Y CA -0.959 56.823 58.100 -0.530 0.000 1.046 34 Y CB 1.124 39.469 38.460 -0.193 0.000 1.299 34 Y HN 0.686 nan 8.280 nan 0.000 0.464 35 H N 0.318 119.253 119.070 -0.225 0.000 2.329 35 H HA 0.248 4.804 4.556 -0.001 0.000 0.285 35 H C 0.095 175.448 175.328 0.041 0.000 1.062 35 H CA 0.547 56.504 56.048 -0.153 0.000 1.511 35 H CB 0.622 30.385 29.762 0.001 0.000 1.471 35 H HN 0.744 nan 8.280 nan 0.000 0.613 36 N N 0.362 119.016 118.700 -0.077 0.000 2.414 36 N HA 0.018 4.758 4.740 -0.001 0.000 0.177 36 N C 0.306 175.849 175.510 0.056 0.000 1.062 36 N CA 0.235 53.222 53.050 -0.106 0.000 0.890 36 N CB 0.532 38.922 38.487 -0.161 0.000 1.070 36 N HN 0.036 nan 8.380 nan 0.000 0.454 37 S N 1.510 117.273 115.700 0.104 0.000 4.085 37 S HA 0.260 4.730 4.470 -0.001 0.000 0.189 37 S C 1.406 175.897 174.600 -0.181 0.000 1.392 37 S CA -0.243 57.958 58.200 0.002 0.000 0.972 37 S CB -0.015 63.192 63.200 0.012 0.000 1.482 37 S HN 0.322 nan 8.310 nan 0.000 0.446 38 A N 1.698 124.387 122.820 -0.219 0.000 1.902 38 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 38 A C 2.116 179.446 177.584 -0.424 0.000 1.181 38 A CA 1.195 52.895 52.037 -0.562 0.000 0.623 38 A CB -0.307 18.602 19.000 -0.152 0.000 0.818 38 A HN 0.612 nan 8.150 nan 0.000 0.443 39 E N -0.373 119.696 120.200 -0.218 0.000 2.051 39 E HA -0.128 4.222 4.350 -0.001 0.000 0.192 39 E C 2.245 178.752 176.600 -0.155 0.000 0.991 39 E CA 0.957 57.266 56.400 -0.151 0.000 0.799 39 E CB -0.202 29.443 29.700 -0.091 0.000 0.748 39 E HN 0.557 nan 8.360 nan 0.000 0.449 40 A N 1.018 123.748 122.820 -0.149 0.000 1.930 40 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 40 A C 2.299 179.800 177.584 -0.139 0.000 1.175 40 A CA 1.655 53.623 52.037 -0.114 0.000 0.627 40 A CB -0.516 18.438 19.000 -0.076 0.000 0.815 40 A HN 0.367 nan 8.150 nan 0.000 0.443 41 A N -0.546 122.132 122.820 -0.235 0.000 1.873 41 A HA 0.032 4.352 4.320 -0.001 0.000 0.215 41 A C 2.201 179.676 177.584 -0.183 0.000 1.186 41 A CA 1.693 53.591 52.037 -0.233 0.000 0.616 41 A CB -0.906 17.825 19.000 -0.448 0.000 0.823 41 A HN 0.374 nan 8.150 nan 0.000 0.442 42 V N -0.339 119.438 119.914 -0.227 0.000 2.407 42 V HA -0.203 3.917 4.120 -0.001 0.000 0.248 42 V C 2.792 178.832 176.094 -0.090 0.000 1.055 42 V CA 2.234 64.452 62.300 -0.137 0.000 1.049 42 V CB -0.748 30.994 31.823 -0.136 0.000 0.662 42 V HN 0.654 nan 8.190 nan 0.000 0.455 43 S N -0.096 115.547 115.700 -0.095 0.000 2.359 43 S HA -0.200 4.270 4.470 -0.001 0.000 0.224 43 S C 1.949 176.513 174.600 -0.061 0.000 1.035 43 S CA 2.031 60.190 58.200 -0.068 0.000 1.018 43 S CB -0.328 62.833 63.200 -0.065 0.000 0.876 43 S HN 0.445 nan 8.310 nan 0.000 0.448 44 L N 1.810 122.993 121.223 -0.067 0.000 2.056 44 L HA 0.168 4.508 4.340 -0.001 0.000 0.207 44 L C 2.461 179.290 176.870 -0.069 0.000 1.078 44 L CA 2.088 56.890 54.840 -0.063 0.000 0.749 44 L CB -1.246 40.782 42.059 -0.052 0.000 0.901 44 L HN 0.308 nan 8.230 nan 0.000 0.433 45 A N -0.902 121.887 122.820 -0.052 0.000 1.940 45 A HA -0.240 4.080 4.320 -0.001 0.000 0.219 45 A C 2.098 179.661 177.584 -0.036 0.000 1.176 45 A CA 1.960 53.978 52.037 -0.032 0.000 0.631 45 A CB -0.849 18.149 19.000 -0.004 0.000 0.814 45 A HN 0.573 nan 8.150 nan 0.000 0.446 46 D N -0.848 119.530 120.400 -0.037 0.000 2.097 46 D HA -0.173 4.467 4.640 -0.001 0.000 0.195 46 D C 1.964 178.242 176.300 -0.036 0.000 0.989 46 D CA 1.572 55.555 54.000 -0.028 0.000 0.827 46 D CB -0.233 40.550 40.800 -0.029 0.000 0.966 46 D HN 0.746 nan 8.370 nan 0.000 0.456 47 E N 0.610 120.779 120.200 -0.051 0.000 2.058 47 E HA -0.179 4.171 4.350 -0.001 0.000 0.194 47 E C 2.435 178.983 176.600 -0.086 0.000 0.997 47 E CA 0.798 57.164 56.400 -0.056 0.000 0.801 47 E CB -0.100 29.566 29.700 -0.058 0.000 0.746 47 E HN 0.227 nan 8.360 nan 0.000 0.450 48 L N 0.775 121.899 121.223 -0.165 0.000 2.072 48 L HA -0.134 4.205 4.340 -0.001 0.000 0.205 48 L C 2.388 179.172 176.870 -0.142 0.000 1.079 48 L CA 0.763 55.388 54.840 -0.360 0.000 0.752 48 L CB -0.509 41.141 42.059 -0.682 0.000 0.906 48 L HN 0.155 nan 8.230 nan 0.000 0.436 49 N N 0.391 119.064 118.700 -0.046 0.000 2.244 49 N HA -0.192 4.548 4.740 -0.001 0.000 0.183 49 N C 1.762 177.297 175.510 0.042 0.000 1.016 49 N CA 1.024 54.096 53.050 0.038 0.000 0.866 49 N CB -0.101 38.411 38.487 0.041 0.000 0.980 49 N HN 0.332 nan 8.380 nan 0.000 0.430 50 K N 1.046 121.457 120.400 0.018 0.000 2.097 50 K HA -0.164 4.156 4.320 -0.001 0.000 0.206 50 K C 1.720 178.344 176.600 0.040 0.000 1.049 50 K CA 1.218 57.518 56.287 0.022 0.000 0.933 50 K CB 0.120 32.624 32.500 0.008 0.000 0.717 50 K HN -0.035 nan 8.250 nan 0.000 0.442 51 E N 0.375 120.610 120.200 0.059 0.000 2.028 51 E HA -0.029 4.321 4.350 -0.001 0.000 0.190 51 E C -0.156 176.508 176.600 0.108 0.000 0.984 51 E CA 1.184 57.640 56.400 0.095 0.000 0.800 51 E CB 0.358 30.149 29.700 0.152 0.000 0.758 51 E HN 0.101 nan 8.360 nan 0.000 0.448 52 R N 0.079 120.673 120.500 0.156 0.000 2.483 52 R HA 0.389 4.729 4.340 -0.001 0.000 0.303 52 R C -1.056 175.313 176.300 0.116 0.000 0.987 52 R CA -0.439 55.728 56.100 0.113 0.000 0.881 52 R CB 2.100 32.445 30.300 0.075 0.000 1.177 52 R HN -0.043 nan 8.270 nan 0.000 0.451 53 S N 2.204 117.950 115.700 0.077 0.000 2.546 53 S HA -0.018 4.452 4.470 -0.001 0.000 0.290 53 S C 0.384 175.043 174.600 0.098 0.000 1.290 53 S CA -0.002 58.243 58.200 0.075 0.000 1.069 53 S CB 0.016 63.247 63.200 0.053 0.000 0.846 53 S HN 0.799 nan 8.310 nan 0.000 0.495 54 N N 0.158 118.928 118.700 0.118 0.000 2.740 54 N HA -0.174 4.565 4.740 -0.001 0.000 0.248 54 N C 0.379 176.047 175.510 0.264 0.000 1.062 54 N CA 0.786 53.937 53.050 0.168 0.000 0.704 54 N CB -1.510 37.058 38.487 0.136 0.000 0.968 54 N HN 0.790 nan 8.380 nan 0.000 0.547 55 T N -4.419 110.282 114.554 0.244 0.000 3.040 55 T HA 0.612 4.962 4.350 -0.001 0.000 0.266 55 T C 0.253 175.102 174.700 0.248 0.000 1.005 55 T CA 0.248 62.464 62.100 0.194 0.000 0.906 55 T CB 0.872 69.846 68.868 0.177 0.000 1.082 55 T HN 0.462 nan 8.240 nan 0.000 0.531 56 A N 1.342 124.356 122.820 0.325 0.000 2.455 56 A HA 0.802 5.122 4.320 -0.001 0.000 0.300 56 A C -0.684 177.064 177.584 0.273 0.000 1.040 56 A CA -0.786 51.428 52.037 0.294 0.000 0.697 56 A CB 1.812 20.866 19.000 0.091 0.000 1.265 56 A HN 0.924 nan 8.150 nan 0.000 0.407 57 V N 0.300 120.379 119.914 0.276 0.000 3.007 57 V HA 0.918 5.038 4.120 -0.001 0.000 0.311 57 V C 0.056 176.235 176.094 0.142 0.000 1.120 57 V CA -0.588 61.793 62.300 0.136 0.000 0.980 57 V CB 1.077 32.910 31.823 0.017 0.000 1.033 57 V HN 1.650 nan 8.190 nan 0.000 0.429 58 V N -0.269 119.718 119.914 0.122 0.000 2.837 58 V HA 0.844 4.964 4.120 -0.001 0.000 0.310 58 V C 0.030 176.246 176.094 0.203 0.000 1.059 58 V CA -0.367 62.045 62.300 0.187 0.000 1.004 58 V CB 1.270 33.203 31.823 0.183 0.000 1.045 58 V HN 1.545 nan 8.190 nan 0.000 0.465 59 C N 4.115 123.558 119.300 0.238 0.000 2.679 59 C HA 0.389 4.849 4.460 -0.001 0.000 0.354 59 C C -0.478 174.447 174.990 -0.108 0.000 1.067 59 C CA -0.360 58.727 59.018 0.115 0.000 1.317 59 C CB 0.699 28.523 27.740 0.140 0.000 1.843 59 C HN 1.078 nan 8.230 nan 0.000 0.459 60 Q N 3.111 122.722 119.800 -0.314 0.000 2.286 60 Q HA 0.662 5.001 4.340 -0.001 0.000 0.257 60 Q C -0.420 175.435 176.000 -0.241 0.000 0.941 60 Q CA 0.382 55.743 55.803 -0.735 0.000 0.912 60 Q CB 1.665 30.020 28.738 -0.638 0.000 1.192 60 Q HN 1.031 nan 8.270 nan 0.000 0.410 61 A N 3.827 126.559 122.820 -0.147 0.000 2.532 61 A HA 0.262 4.581 4.320 -0.001 0.000 0.296 61 A C -1.488 176.206 177.584 0.183 0.000 1.058 61 A CA -0.810 51.286 52.037 0.099 0.000 0.729 61 A CB 1.246 20.347 19.000 0.169 0.000 1.285 61 A HN 0.667 nan 8.150 nan 0.000 0.396 62 D N 1.762 122.219 120.400 0.096 0.000 2.312 62 D HA 0.446 5.085 4.640 -0.001 0.000 0.252 62 D C 0.344 176.597 176.300 -0.077 0.000 1.150 62 D CA 0.020 53.970 54.000 -0.083 0.000 0.870 62 D CB 0.809 41.610 40.800 0.002 0.000 1.153 62 D HN 0.388 nan 8.370 nan 0.000 0.457 63 L N 2.835 123.974 121.223 -0.139 0.000 2.818 63 L HA 0.162 4.501 4.340 -0.001 0.000 0.243 63 L C 0.621 177.456 176.870 -0.059 0.000 1.185 63 L CA -0.238 54.556 54.840 -0.078 0.000 0.988 63 L CB 0.148 42.161 42.059 -0.077 0.000 1.292 63 L HN 0.276 nan 8.230 nan 0.000 0.519 64 T N 0.536 115.046 114.554 -0.073 0.000 2.946 64 T HA -0.047 4.302 4.350 -0.001 0.000 0.311 64 T C 0.457 175.155 174.700 -0.004 0.000 1.063 64 T CA -0.045 62.042 62.100 -0.023 0.000 1.139 64 T CB 0.426 69.287 68.868 -0.011 0.000 0.994 64 T HN 0.113 nan 8.240 nan 0.000 0.547 65 N N 1.873 120.579 118.700 0.009 0.000 2.458 65 N HA 0.258 4.998 4.740 -0.001 0.000 0.258 65 N C -0.301 175.219 175.510 0.015 0.000 1.219 65 N CA 0.348 53.407 53.050 0.015 0.000 0.902 65 N CB 0.256 38.752 38.487 0.015 0.000 1.076 65 N HN 0.854 nan 8.380 nan 0.000 0.455 66 S N 1.190 116.900 115.700 0.017 0.000 2.643 66 S HA 0.253 4.723 4.470 -0.001 0.000 0.266 66 S C 0.136 174.747 174.600 0.018 0.000 1.130 66 S CA -0.972 57.238 58.200 0.016 0.000 0.817 66 S CB 0.194 63.403 63.200 0.015 0.000 1.107 66 S HN 0.597 nan 8.310 nan 0.000 0.471 67 N N -0.352 118.358 118.700 0.016 0.000 2.453 67 N HA -0.034 4.706 4.740 -0.001 0.000 0.183 67 N C 1.266 176.785 175.510 0.015 0.000 1.041 67 N CA 0.927 53.987 53.050 0.016 0.000 0.900 67 N CB 0.012 38.507 38.487 0.013 0.000 0.961 67 N HN 0.385 nan 8.380 nan 0.000 0.443 68 V N 0.629 120.551 119.914 0.014 0.000 3.590 68 V HA 0.044 4.163 4.120 -0.001 0.000 0.265 68 V C 1.705 177.805 176.094 0.010 0.000 1.239 68 V CA 0.239 62.546 62.300 0.011 0.000 1.117 68 V CB 0.012 31.842 31.823 0.011 0.000 0.818 68 V HN 0.197 nan 8.190 nan 0.000 0.451 69 L N 1.863 123.094 121.223 0.013 0.000 2.043 69 L HA -0.059 4.280 4.340 -0.001 0.000 0.212 69 L C -0.298 176.576 176.870 0.007 0.000 1.075 69 L CA 2.699 57.545 54.840 0.010 0.000 0.752 69 L CB -1.588 40.480 42.059 0.016 0.000 0.891 69 L HN 0.261 nan 8.230 nan 0.000 0.432 70 P HA -0.176 nan 4.420 nan 0.000 0.216 70 P C 1.395 178.689 177.300 -0.011 0.000 1.150 70 P CA 2.091 65.192 63.100 0.003 0.000 0.843 70 P CB -0.194 31.515 31.700 0.015 0.000 0.787 71 A N -1.357 121.460 122.820 -0.005 0.000 2.016 71 A HA -0.041 4.279 4.320 -0.001 0.000 0.217 71 A C 2.296 179.877 177.584 -0.005 0.000 1.162 71 A CA 1.394 53.427 52.037 -0.007 0.000 0.662 71 A CB -1.186 17.812 19.000 -0.003 0.000 0.812 71 A HN 0.080 nan 8.150 nan 0.000 0.450 72 S N -0.963 114.735 115.700 -0.003 0.000 2.387 72 S HA -0.148 4.322 4.470 -0.001 0.000 0.226 72 S C 1.848 176.444 174.600 -0.008 0.000 1.026 72 S CA 1.363 59.562 58.200 -0.000 0.000 0.972 72 S CB -0.462 62.739 63.200 0.002 0.000 0.814 72 S HN 0.739 nan 8.310 nan 0.000 0.477 73 C N 1.094 120.381 119.300 -0.020 0.000 2.475 73 C HA 0.070 4.529 4.460 -0.001 0.000 0.279 73 C C 2.599 177.579 174.990 -0.016 0.000 1.322 73 C CA 0.174 59.173 59.018 -0.032 0.000 1.734 73 C CB -1.034 26.678 27.740 -0.047 0.000 2.005 73 C HN 0.673 nan 8.230 nan 0.000 0.495 74 E N 1.272 121.460 120.200 -0.019 0.000 2.110 74 E HA -0.260 4.089 4.350 -0.001 0.000 0.193 74 E C 2.032 178.633 176.600 0.002 0.000 0.988 74 E CA 1.405 57.794 56.400 -0.018 0.000 0.804 74 E CB -0.058 29.623 29.700 -0.032 0.000 0.745 74 E HN 0.560 nan 8.360 nan 0.000 0.458 75 E N 0.791 120.995 120.200 0.007 0.000 2.106 75 E HA -0.148 4.201 4.350 -0.001 0.000 0.192 75 E C 1.842 178.468 176.600 0.042 0.000 0.984 75 E CA 1.185 57.596 56.400 0.020 0.000 0.806 75 E CB -0.272 29.437 29.700 0.015 0.000 0.750 75 E HN 0.416 nan 8.360 nan 0.000 0.458 76 I N 0.360 120.956 120.570 0.043 0.000 2.226 76 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 76 I C 1.901 178.081 176.117 0.104 0.000 1.100 76 I CA 0.667 62.007 61.300 0.065 0.000 1.374 76 I CB -0.308 37.707 38.000 0.026 0.000 1.057 76 I HN 0.187 nan 8.210 nan 0.000 0.413 77 I N 0.753 121.391 120.570 0.114 0.000 2.202 77 I HA -0.234 3.935 4.170 -0.001 0.000 0.242 77 I C 2.224 178.495 176.117 0.258 0.000 1.091 77 I CA 1.449 62.868 61.300 0.200 0.000 1.368 77 I CB -1.743 36.367 38.000 0.183 0.000 1.058 77 I HN 0.283 nan 8.210 nan 0.000 0.410 78 N N 1.236 120.023 118.700 0.144 0.000 2.091 78 N HA -0.173 4.567 4.740 -0.001 0.000 0.193 78 N C 1.979 177.575 175.510 0.143 0.000 1.021 78 N CA 1.700 54.821 53.050 0.119 0.000 0.862 78 N CB -0.486 38.022 38.487 0.035 0.000 1.018 78 N HN 0.239 nan 8.380 nan 0.000 0.429 79 S N -0.484 115.276 115.700 0.100 0.000 2.419 79 S HA -0.102 4.367 4.470 -0.001 0.000 0.233 79 S C 2.165 176.783 174.600 0.029 0.000 1.016 79 S CA 0.586 58.818 58.200 0.053 0.000 0.974 79 S CB -0.360 62.871 63.200 0.052 0.000 0.786 79 S HN 0.519 nan 8.310 nan 0.000 0.492 80 C N 0.466 119.834 119.300 0.113 0.000 2.486 80 C HA 0.103 4.563 4.460 -0.001 0.000 0.279 80 C C 2.164 177.168 174.990 0.023 0.000 1.302 80 C CA 0.152 59.232 59.018 0.104 0.000 1.720 80 C CB -1.491 26.341 27.740 0.153 0.000 2.030 80 C HN 0.580 nan 8.230 nan 0.000 0.490 81 F N 1.052 121.023 119.950 0.035 0.000 2.186 81 F HA -0.001 4.526 4.527 -0.000 0.000 0.299 81 F C 2.603 178.388 175.800 -0.025 0.000 1.090 81 F CA 1.736 59.747 58.000 0.017 0.000 1.307 81 F CB -0.567 38.432 39.000 -0.002 0.000 1.019 81 F HN 0.183 nan 8.300 nan 0.000 0.489 82 R N 0.453 121.020 120.500 0.112 0.000 2.073 82 R HA -0.159 4.181 4.340 -0.001 0.000 0.234 82 R C 2.241 178.476 176.300 -0.108 0.000 1.134 82 R CA 1.528 57.632 56.100 0.006 0.000 0.952 82 R CB -0.443 29.851 30.300 -0.011 0.000 0.850 82 R HN 0.262 nan 8.270 nan 0.000 0.433 83 A N -0.700 121.948 122.820 -0.287 0.000 1.935 83 A HA 0.030 4.349 4.320 -0.001 0.000 0.214 83 A C 1.427 178.638 177.584 -0.622 0.000 1.178 83 A CA 0.811 52.472 52.037 -0.627 0.000 0.640 83 A CB -0.031 18.281 19.000 -1.146 0.000 0.825 83 A HN 0.431 nan 8.150 nan 0.000 0.447 84 F N -2.383 117.565 119.950 -0.004 0.000 2.831 84 F HA 0.379 4.906 4.527 -0.000 0.000 0.334 84 F C 1.690 177.451 175.800 -0.064 0.000 1.071 84 F CA 0.316 58.295 58.000 -0.035 0.000 1.172 84 F CB 0.716 39.685 39.000 -0.051 0.000 1.054 84 F HN 0.329 nan 8.300 nan 0.000 0.572 85 G N 2.155 110.993 108.800 0.063 0.000 2.162 85 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.260 85 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.260 85 G C 0.137 174.988 174.900 -0.082 0.000 0.976 85 G CA 0.427 45.566 45.100 0.064 0.000 0.655 85 G HN 0.556 nan 8.290 nan 0.000 0.533 86 R N -2.413 117.846 120.500 -0.402 0.000 2.712 86 R HA 0.657 4.997 4.340 -0.001 0.000 0.272 86 R C -1.514 174.304 176.300 -0.804 0.000 1.032 86 R CA -0.466 55.219 56.100 -0.691 0.000 0.874 86 R CB 0.883 31.043 30.300 -0.234 0.000 1.256 86 R HN 0.705 nan 8.270 nan 0.000 0.468 87 C N 2.067 120.921 119.300 -0.743 0.000 2.781 87 C HA 0.395 4.855 4.460 -0.001 0.000 0.348 87 C C -0.367 174.618 174.990 -0.009 0.000 1.051 87 C CA -0.334 58.514 59.018 -0.283 0.000 1.347 87 C CB 0.339 27.944 27.740 -0.225 0.000 1.846 87 C HN 1.024 nan 8.230 nan 0.000 0.473 88 D N 2.025 122.517 120.400 0.154 0.000 2.323 88 D HA 0.179 4.819 4.640 -0.001 0.000 0.218 88 D C 0.112 176.665 176.300 0.423 0.000 0.973 88 D CA 0.778 54.934 54.000 0.260 0.000 0.890 88 D CB 0.459 41.381 40.800 0.203 0.000 1.011 88 D HN 0.379 nan 8.370 nan 0.000 0.499 89 V N 1.477 121.572 119.914 0.302 0.000 2.588 89 V HA 0.391 4.510 4.120 -0.001 0.000 0.304 89 V C -1.233 174.827 176.094 -0.056 0.000 1.042 89 V CA -0.983 61.347 62.300 0.049 0.000 0.877 89 V CB 2.322 34.077 31.823 -0.114 0.000 0.996 89 V HN -0.013 nan 8.190 nan 0.000 0.425 90 L N 6.468 127.478 121.223 -0.355 0.000 2.313 90 L HA 0.740 5.080 4.340 -0.001 0.000 0.283 90 L C -0.676 176.047 176.870 -0.245 0.000 1.013 90 L CA -0.029 54.619 54.840 -0.319 0.000 0.816 90 L CB 1.791 43.512 42.059 -0.565 0.000 1.236 90 L HN 0.433 nan 8.230 nan 0.000 0.419 91 V N 5.356 125.181 119.914 -0.148 0.000 2.326 91 V HA 0.412 4.532 4.120 -0.001 0.000 0.281 91 V C -0.190 175.852 176.094 -0.087 0.000 1.015 91 V CA -0.713 61.517 62.300 -0.117 0.000 0.823 91 V CB 1.101 32.868 31.823 -0.093 0.000 1.009 91 V HN 0.705 nan 8.190 nan 0.000 0.436 92 N N 3.963 122.608 118.700 -0.093 0.000 2.605 92 N HA 0.093 4.833 4.740 -0.001 0.000 0.258 92 N C 0.762 176.247 175.510 -0.042 0.000 1.156 92 N CA 0.163 53.170 53.050 -0.071 0.000 1.008 92 N CB 0.754 39.196 38.487 -0.075 0.000 1.354 92 N HN 0.765 nan 8.380 nan 0.000 0.509 93 N N 1.200 119.888 118.700 -0.019 0.000 2.510 93 N HA 0.065 4.804 4.740 -0.001 0.000 0.186 93 N C 0.271 175.801 175.510 0.034 0.000 1.051 93 N CA -0.172 52.882 53.050 0.005 0.000 0.877 93 N CB 0.283 38.779 38.487 0.014 0.000 1.183 93 N HN 0.383 nan 8.380 nan 0.000 0.443 94 A N 0.306 123.158 122.820 0.052 0.000 2.565 94 A HA 0.379 4.699 4.320 -0.001 0.000 0.237 94 A C 0.003 177.635 177.584 0.079 0.000 1.053 94 A CA 0.451 52.543 52.037 0.091 0.000 0.755 94 A CB -0.080 18.991 19.000 0.119 0.000 0.980 94 A HN 0.294 nan 8.150 nan 0.000 0.506 95 S N 1.113 116.880 115.700 0.112 0.000 2.584 95 S HA 0.578 5.048 4.470 -0.001 0.000 0.280 95 S C -0.535 174.181 174.600 0.194 0.000 1.162 95 S CA 0.034 58.322 58.200 0.146 0.000 0.951 95 S CB 0.790 64.088 63.200 0.162 0.000 1.108 95 S HN 2.022 nan 8.310 nan 0.000 0.464 96 A N 3.728 126.668 122.820 0.200 0.000 2.363 96 A HA 0.785 5.104 4.320 -0.001 0.000 0.270 96 A C -0.738 177.007 177.584 0.268 0.000 1.121 96 A CA -0.357 51.814 52.037 0.223 0.000 0.800 96 A CB 0.050 19.151 19.000 0.168 0.000 1.052 96 A HN 1.343 nan 8.150 nan 0.000 0.493 97 F N 3.879 123.849 119.950 0.035 0.000 2.831 97 F HA 0.577 5.104 4.527 -0.000 0.000 0.346 97 F C -1.443 174.399 175.800 0.070 0.000 1.224 97 F CA -0.531 57.401 58.000 -0.113 0.000 1.048 97 F CB 1.093 39.945 39.000 -0.247 0.000 1.339 97 F HN 0.732 nan 8.300 nan 0.000 0.514 98 Y N 4.026 124.079 120.300 -0.411 0.000 2.641 98 Y HA 0.699 5.249 4.550 -0.001 0.000 0.333 98 Y C -3.214 172.148 175.900 -0.896 0.000 1.174 98 Y CA -3.036 54.767 58.100 -0.496 0.000 1.057 98 Y CB 0.497 38.814 38.460 -0.238 0.000 1.322 98 Y HN 0.243 nan 8.280 nan 0.000 0.457 99 P HA 0.198 nan 4.420 nan 0.000 0.271 99 P C -0.381 176.623 177.300 -0.494 0.000 1.218 99 P CA -0.033 62.286 63.100 -1.302 0.000 0.780 99 P CB 1.145 32.363 31.700 -0.803 0.000 0.901 100 T N -1.137 113.164 114.554 -0.422 0.000 3.209 100 T HA 0.359 4.708 4.350 -0.001 0.000 0.366 100 T C -2.615 172.012 174.700 -0.122 0.000 1.293 100 T CA -2.103 59.896 62.100 -0.168 0.000 1.417 100 T CB 0.276 69.077 68.868 -0.111 0.000 1.013 100 T HN 0.202 nan 8.240 nan 0.000 0.572 101 P HA 0.242 nan 4.420 nan 0.000 0.271 101 P C 0.903 178.184 177.300 -0.031 0.000 1.216 101 P CA -0.562 62.504 63.100 -0.056 0.000 0.776 101 P CB 1.333 33.007 31.700 -0.044 0.000 0.881 102 L N 1.572 122.785 121.223 -0.017 0.000 2.217 102 L HA -0.007 4.333 4.340 -0.001 0.000 0.211 102 L C 1.247 178.112 176.870 -0.008 0.000 1.107 102 L CA 0.844 55.678 54.840 -0.010 0.000 0.783 102 L CB -0.249 41.809 42.059 -0.003 0.000 0.919 102 L HN 0.176 nan 8.230 nan 0.000 0.442 114 K N 2.362 122.722 120.400 -0.066 0.000 2.349 114 K HA 0.352 4.671 4.320 -0.001 0.000 0.289 114 K C 1.039 177.624 176.600 -0.024 0.000 1.064 114 K CA -0.094 56.159 56.287 -0.056 0.000 0.947 114 K CB 0.998 33.432 32.500 -0.111 0.000 1.007 114 K HN 0.439 nan 8.250 nan 0.000 0.478 115 T N -0.999 113.550 114.554 -0.008 0.000 2.802 115 T HA -0.016 4.333 4.350 -0.001 0.000 0.305 115 T C 1.343 176.053 174.700 0.016 0.000 1.053 115 T CA -0.794 61.307 62.100 0.002 0.000 1.058 115 T CB 1.237 70.108 68.868 0.004 0.000 0.988 115 T HN 0.276 nan 8.240 nan 0.000 0.539 116 V N 1.631 121.554 119.914 0.015 0.000 2.427 116 V HA -0.141 3.979 4.120 -0.001 0.000 0.248 116 V C 2.763 178.873 176.094 0.026 0.000 1.051 116 V CA 2.257 64.570 62.300 0.022 0.000 1.048 116 V CB -1.005 30.824 31.823 0.010 0.000 0.666 116 V HN 0.995 nan 8.190 nan 0.000 0.456 117 E N -0.578 119.634 120.200 0.020 0.000 2.085 117 E HA -0.239 4.111 4.350 -0.001 0.000 0.194 117 E C 2.044 178.663 176.600 0.032 0.000 0.994 117 E CA 2.070 58.483 56.400 0.020 0.000 0.801 117 E CB -1.156 28.552 29.700 0.014 0.000 0.743 117 E HN 0.610 nan 8.360 nan 0.000 0.453 118 T N 1.759 116.335 114.554 0.038 0.000 2.737 118 T HA -0.149 4.201 4.350 -0.001 0.000 0.265 118 T C 2.027 176.785 174.700 0.097 0.000 1.038 118 T CA 1.609 63.741 62.100 0.055 0.000 1.144 118 T CB -0.199 68.694 68.868 0.041 0.000 0.866 118 T HN 0.263 nan 8.240 nan 0.000 0.434 119 Q N 0.413 120.282 119.800 0.116 0.000 2.061 119 Q HA -0.095 4.245 4.340 -0.001 0.000 0.204 119 Q C 2.589 178.645 176.000 0.093 0.000 0.984 119 Q CA 1.293 57.210 55.803 0.189 0.000 0.846 119 Q CB -0.568 28.275 28.738 0.174 0.000 0.902 119 Q HN 0.343 nan 8.270 nan 0.000 0.421 120 V N 1.094 121.038 119.914 0.050 0.000 2.343 120 V HA -0.295 3.825 4.120 -0.001 0.000 0.247 120 V C 2.311 178.419 176.094 0.025 0.000 1.051 120 V CA 1.849 64.162 62.300 0.021 0.000 1.036 120 V CB -1.031 30.800 31.823 0.012 0.000 0.654 120 V HN 0.417 nan 8.190 nan 0.000 0.451 121 A N -0.439 122.404 122.820 0.037 0.000 1.902 121 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 121 A C 2.194 179.802 177.584 0.040 0.000 1.181 121 A CA 1.997 54.054 52.037 0.034 0.000 0.623 121 A CB -0.420 18.601 19.000 0.035 0.000 0.818 121 A HN 0.638 nan 8.150 nan 0.000 0.443 122 E N -0.491 119.753 120.200 0.072 0.000 2.051 122 E HA -0.044 4.305 4.350 -0.001 0.000 0.189 122 E C 2.007 178.641 176.600 0.057 0.000 0.979 122 E CA 0.999 57.453 56.400 0.091 0.000 0.803 122 E CB -0.193 29.627 29.700 0.201 0.000 0.761 122 E HN 0.595 nan 8.360 nan 0.000 0.451 123 L N 0.724 121.956 121.223 0.015 0.000 2.068 123 L HA -0.111 4.229 4.340 -0.001 0.000 0.204 123 L C 2.303 179.174 176.870 0.001 0.000 1.076 123 L CA 0.475 55.303 54.840 -0.022 0.000 0.753 123 L CB -0.186 41.807 42.059 -0.110 0.000 0.910 123 L HN 0.169 nan 8.230 nan 0.000 0.439 124 I N -0.041 120.526 120.570 -0.005 0.000 2.353 124 I HA -0.094 4.076 4.170 -0.001 0.000 0.248 124 I C 2.623 178.740 176.117 -0.001 0.000 1.119 124 I CA 1.434 62.728 61.300 -0.011 0.000 1.417 124 I CB -2.000 35.990 38.000 -0.016 0.000 1.078 124 I HN 0.220 nan 8.210 nan 0.000 0.421 125 G N 1.587 110.392 108.800 0.009 0.000 2.480 125 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.216 125 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.216 125 G C 1.765 176.671 174.900 0.010 0.000 1.200 125 G CA 2.053 47.160 45.100 0.012 0.000 0.782 125 G HN 0.466 nan 8.290 nan 0.000 0.554 126 T N -0.625 113.938 114.554 0.015 0.000 2.708 126 T HA -0.108 4.242 4.350 -0.001 0.000 0.266 126 T C 2.082 176.792 174.700 0.017 0.000 1.037 126 T CA 1.462 63.573 62.100 0.018 0.000 1.146 126 T CB -0.332 68.564 68.868 0.047 0.000 0.865 126 T HN 0.200 nan 8.240 nan 0.000 0.435 127 N N 1.425 120.135 118.700 0.017 0.000 2.409 127 N HA 0.242 4.982 4.740 -0.001 0.000 0.179 127 N C 1.642 177.140 175.510 -0.020 0.000 1.032 127 N CA 1.154 54.200 53.050 -0.006 0.000 0.898 127 N CB 0.103 38.566 38.487 -0.039 0.000 0.971 127 N HN 0.684 nan 8.380 nan 0.000 0.441 128 A N 0.017 122.834 122.820 -0.006 0.000 1.786 128 A HA 0.209 4.528 4.320 -0.001 0.000 0.208 128 A C 1.683 179.296 177.584 0.049 0.000 1.787 128 A CA -0.152 51.887 52.037 0.003 0.000 1.125 128 A CB 0.015 19.002 19.000 -0.022 0.000 1.082 128 A HN -0.044 nan 8.150 nan 0.000 0.534 129 I N 1.388 121.986 120.570 0.045 0.000 2.179 129 I HA -0.170 3.999 4.170 -0.001 0.000 0.242 129 I C 2.885 179.091 176.117 0.148 0.000 1.088 129 I CA 1.823 63.186 61.300 0.105 0.000 1.357 129 I CB -1.744 36.292 38.000 0.059 0.000 1.051 129 I HN 0.362 nan 8.210 nan 0.000 0.409 130 A N 1.722 124.580 122.820 0.062 0.000 1.858 130 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 130 A C 0.298 177.886 177.584 0.005 0.000 1.190 130 A CA 1.658 53.706 52.037 0.018 0.000 0.617 130 A CB -2.062 16.922 19.000 -0.027 0.000 0.827 130 A HN 0.272 nan 8.150 nan 0.000 0.443 131 P HA -0.211 nan 4.420 nan 0.000 0.216 131 P C 1.492 178.811 177.300 0.033 0.000 1.154 131 P CA 1.445 64.545 63.100 -0.001 0.000 0.865 131 P CB -0.182 31.521 31.700 0.005 0.000 0.789 132 F N 0.125 120.048 119.950 -0.044 0.000 2.075 132 F HA -0.153 4.374 4.527 -0.001 0.000 0.297 132 F C 1.947 177.732 175.800 -0.025 0.000 1.113 132 F CA 1.508 59.488 58.000 -0.034 0.000 1.218 132 F CB -1.067 37.916 39.000 -0.028 0.000 0.984 132 F HN -0.264 nan 8.300 nan 0.000 0.472 133 L N -0.039 121.045 121.223 -0.232 0.000 2.083 133 L HA -0.211 4.128 4.340 -0.001 0.000 0.209 133 L C 2.502 179.233 176.870 -0.233 0.000 1.083 133 L CA 1.030 55.673 54.840 -0.329 0.000 0.752 133 L CB -0.732 41.282 42.059 -0.075 0.000 0.899 133 L HN 0.268 nan 8.230 nan 0.000 0.433 134 L N -0.968 120.173 121.223 -0.136 0.000 2.056 134 L HA -0.168 4.172 4.340 -0.001 0.000 0.207 134 L C 2.628 179.464 176.870 -0.057 0.000 1.078 134 L CA 1.324 56.118 54.840 -0.077 0.000 0.749 134 L CB -0.718 41.298 42.059 -0.071 0.000 0.901 134 L HN 0.236 nan 8.230 nan 0.000 0.433 135 T N -0.412 114.070 114.554 -0.120 0.000 2.720 135 T HA -0.255 4.095 4.350 -0.001 0.000 0.268 135 T C 1.931 176.575 174.700 -0.094 0.000 1.037 135 T CA 1.447 63.489 62.100 -0.098 0.000 1.144 135 T CB -0.168 68.632 68.868 -0.113 0.000 0.864 135 T HN 0.205 nan 8.240 nan 0.000 0.444 136 M N 0.942 120.378 119.600 -0.273 0.000 2.065 136 M HA -0.143 4.336 4.480 -0.001 0.000 0.259 136 M C 2.702 178.917 176.300 -0.141 0.000 1.071 136 M CA 1.633 56.767 55.300 -0.277 0.000 1.109 136 M CB -0.436 31.893 32.600 -0.453 0.000 1.313 136 M HN 0.188 nan 8.290 nan 0.000 0.408 137 S N 0.134 115.772 115.700 -0.103 0.000 2.368 137 S HA -0.157 4.312 4.470 -0.001 0.000 0.225 137 S C 1.562 176.169 174.600 0.011 0.000 1.030 137 S CA 1.264 59.433 58.200 -0.052 0.000 0.999 137 S CB -0.553 62.628 63.200 -0.032 0.000 0.844 137 S HN 0.421 nan 8.310 nan 0.000 0.459 138 F N 2.572 122.486 119.950 -0.060 0.000 2.065 138 F HA -0.223 4.304 4.527 -0.001 0.000 0.298 138 F C 2.357 178.140 175.800 -0.029 0.000 1.112 138 F CA 1.410 59.408 58.000 -0.003 0.000 1.212 138 F CB -0.700 38.290 39.000 -0.018 0.000 0.975 138 F HN 0.185 nan 8.300 nan 0.000 0.476 139 A N -0.494 122.363 122.820 0.063 0.000 1.898 139 A HA -0.234 4.086 4.320 -0.001 0.000 0.216 139 A C 2.060 179.513 177.584 -0.219 0.000 1.181 139 A CA 1.644 53.615 52.037 -0.110 0.000 0.620 139 A CB -1.001 17.918 19.000 -0.135 0.000 0.819 139 A HN 0.525 nan 8.150 nan 0.000 0.442 140 Q N -0.393 119.300 119.800 -0.179 0.000 2.170 140 Q HA -0.085 4.255 4.340 -0.001 0.000 0.203 140 Q C 1.971 177.856 176.000 -0.192 0.000 0.976 140 Q CA 1.356 57.055 55.803 -0.173 0.000 0.858 140 Q CB -0.159 28.493 28.738 -0.144 0.000 0.907 140 Q HN 0.456 nan 8.270 nan 0.000 0.433 141 R N -0.137 120.224 120.500 -0.231 0.000 2.299 141 R HA 0.081 4.421 4.340 -0.001 0.000 0.197 141 R C 0.155 176.319 176.300 -0.227 0.000 0.971 141 R CA 0.214 56.110 56.100 -0.339 0.000 1.030 141 R CB 0.267 30.279 30.300 -0.480 0.000 0.932 141 R HN 0.352 nan 8.270 nan 0.000 0.477 154 L N 1.389 122.687 121.223 0.124 0.000 2.305 154 L HA 0.684 5.024 4.340 -0.001 0.000 0.281 154 L C 0.576 177.544 176.870 0.163 0.000 1.085 154 L CA -0.395 54.571 54.840 0.209 0.000 0.813 154 L CB 1.270 43.481 42.059 0.253 0.000 1.157 154 L HN 0.550 nan 8.230 nan 0.000 0.436 155 S N 3.396 119.167 115.700 0.119 0.000 2.570 155 S HA 0.739 5.209 4.470 -0.001 0.000 0.270 155 S C -1.052 173.427 174.600 -0.202 0.000 1.149 155 S CA -0.870 57.315 58.200 -0.025 0.000 0.837 155 S CB 1.759 64.933 63.200 -0.044 0.000 1.124 155 S HN 0.427 nan 8.310 nan 0.000 0.465 156 I N 1.634 122.058 120.570 -0.242 0.000 2.474 156 I HA 0.594 4.763 4.170 -0.001 0.000 0.294 156 I C -1.103 174.900 176.117 -0.191 0.000 1.005 156 I CA -1.130 59.979 61.300 -0.318 0.000 1.113 156 I CB 2.215 39.995 38.000 -0.366 0.000 1.289 156 I HN 0.515 nan 8.210 nan 0.000 0.436 157 V N 5.148 124.958 119.914 -0.174 0.000 2.444 157 V HA 0.390 4.510 4.120 -0.001 0.000 0.294 157 V C -0.475 175.556 176.094 -0.105 0.000 1.022 157 V CA -0.812 61.416 62.300 -0.119 0.000 0.850 157 V CB 1.603 33.365 31.823 -0.101 0.000 0.992 157 V HN 0.616 nan 8.190 nan 0.000 0.426 158 N N 4.570 123.220 118.700 -0.084 0.000 2.425 158 N HA 0.385 5.124 4.740 -0.001 0.000 0.268 158 N C -0.714 174.762 175.510 -0.057 0.000 0.991 158 N CA -0.569 52.439 53.050 -0.070 0.000 0.931 158 N CB 2.056 40.505 38.487 -0.064 0.000 1.130 158 N HN 0.434 nan 8.380 nan 0.000 0.493 159 L N 2.839 124.033 121.223 -0.049 0.000 2.433 159 L HA 0.173 4.513 4.340 -0.001 0.000 0.284 159 L C 0.755 177.598 176.870 -0.044 0.000 1.120 159 L CA 0.035 54.850 54.840 -0.041 0.000 0.879 159 L CB -0.641 41.400 42.059 -0.030 0.000 1.232 159 L HN 0.558 nan 8.230 nan 0.000 0.454 160 C N 2.519 121.787 119.300 -0.053 0.000 1.506 160 C HA 0.476 4.935 4.460 -0.001 0.000 0.237 160 C C 0.571 175.524 174.990 -0.062 0.000 3.028 160 C CA -0.466 58.510 59.018 -0.069 0.000 1.867 160 C CB 1.144 28.837 27.740 -0.078 0.000 2.380 160 C HN 0.746 nan 8.230 nan 0.000 0.273 161 D N -1.349 119.008 120.400 -0.071 0.000 2.891 161 D HA 0.385 5.025 4.640 -0.001 0.000 0.224 161 D C 0.101 176.373 176.300 -0.046 0.000 1.321 161 D CA -0.149 53.823 54.000 -0.046 0.000 0.929 161 D CB 1.617 42.408 40.800 -0.014 0.000 1.551 161 D HN 0.516 nan 8.370 nan 0.000 0.574 162 A N 3.633 126.431 122.820 -0.036 0.000 2.121 162 A HA -0.071 4.249 4.320 -0.001 0.000 0.218 162 A C 1.398 178.980 177.584 -0.003 0.000 1.154 162 A CA 0.920 52.943 52.037 -0.023 0.000 0.679 162 A CB -0.140 18.850 19.000 -0.018 0.000 0.795 162 A HN 0.521 nan 8.150 nan 0.000 0.458 163 M N 0.234 119.840 119.600 0.009 0.000 2.560 163 M HA 0.094 4.574 4.480 -0.001 0.000 0.297 163 M C 1.558 177.902 176.300 0.072 0.000 1.201 163 M CA 0.086 55.414 55.300 0.047 0.000 0.973 163 M CB -0.423 32.209 32.600 0.054 0.000 1.401 163 M HN 0.345 nan 8.290 nan 0.000 0.497 164 V N -1.832 118.104 119.914 0.037 0.000 2.594 164 V HA -0.135 3.985 4.120 -0.001 0.000 0.253 164 V C 1.144 177.369 176.094 0.219 0.000 1.069 164 V CA 1.702 64.046 62.300 0.072 0.000 1.082 164 V CB -0.571 31.151 31.823 -0.170 0.000 0.680 164 V HN 0.249 nan 8.190 nan 0.000 0.469 165 D N -0.020 120.462 120.400 0.137 0.000 2.349 165 D HA 0.159 4.799 4.640 -0.001 0.000 0.214 165 D C 0.583 176.954 176.300 0.118 0.000 1.063 165 D CA 0.401 54.495 54.000 0.157 0.000 0.847 165 D CB 0.377 41.238 40.800 0.102 0.000 0.933 165 D HN 0.650 nan 8.370 nan 0.000 0.513 166 Q N 0.904 120.773 119.800 0.115 0.000 3.484 166 Q HA 0.225 4.565 4.340 -0.001 0.000 0.255 166 Q C -2.440 173.637 176.000 0.128 0.000 0.909 166 Q CA -1.158 54.711 55.803 0.109 0.000 0.774 166 Q CB 2.361 31.158 28.738 0.098 0.000 1.431 166 Q HN 0.059 nan 8.270 nan 0.000 0.423 170 A N 3.026 125.973 122.820 0.212 0.000 2.925 170 A HA -0.173 4.147 4.320 -0.001 0.000 0.265 170 A C -0.487 177.083 177.584 -0.023 0.000 1.419 170 A CA 1.597 53.683 52.037 0.083 0.000 0.807 170 A CB -2.570 16.434 19.000 0.007 0.000 1.043 170 A HN 1.038 nan 8.150 nan 0.000 0.600 171 F N 0.097 120.066 119.950 0.033 0.000 2.908 171 F HA 0.291 4.818 4.527 -0.000 0.000 0.328 171 F C 1.680 177.529 175.800 0.081 0.000 1.211 171 F CA 0.601 58.627 58.000 0.042 0.000 1.291 171 F CB 0.366 39.418 39.000 0.087 0.000 0.962 171 F HN 0.188 nan 8.300 nan 0.000 0.505 172 S N 0.308 116.081 115.700 0.122 0.000 2.359 172 S HA -0.208 4.261 4.470 -0.001 0.000 0.223 172 S C 2.250 176.884 174.600 0.056 0.000 1.039 172 S CA 1.514 59.757 58.200 0.072 0.000 1.042 172 S CB -0.270 62.943 63.200 0.022 0.000 0.915 172 S HN 0.445 nan 8.310 nan 0.000 0.439 173 L N -0.330 120.907 121.223 0.024 0.000 2.017 173 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 173 L C 2.382 179.276 176.870 0.039 0.000 1.073 173 L CA 1.757 56.599 54.840 0.002 0.000 0.745 173 L CB -0.614 41.421 42.059 -0.040 0.000 0.894 173 L HN 0.374 nan 8.230 nan 0.000 0.432 174 Y N 1.190 121.479 120.300 -0.019 0.000 2.128 174 Y HA -0.351 4.199 4.550 -0.001 0.000 0.284 174 Y C 2.458 178.431 175.900 0.122 0.000 1.154 174 Y CA 2.254 60.396 58.100 0.071 0.000 1.149 174 Y CB -0.377 38.217 38.460 0.224 0.000 0.976 174 Y HN 0.237 nan 8.280 nan 0.000 0.505 175 N N -0.256 118.487 118.700 0.072 0.000 2.188 175 N HA -0.188 4.552 4.740 -0.001 0.000 0.184 175 N C 1.796 177.304 175.510 -0.003 0.000 1.018 175 N CA 1.865 54.919 53.050 0.006 0.000 0.858 175 N CB -0.297 38.285 38.487 0.159 0.000 0.989 175 N HN 0.467 nan 8.380 nan 0.000 0.426 176 M N -0.608 118.981 119.600 -0.019 0.000 2.108 176 M HA -0.081 4.399 4.480 -0.001 0.000 0.261 176 M C 2.153 178.438 176.300 -0.025 0.000 1.066 176 M CA 1.812 57.093 55.300 -0.030 0.000 1.107 176 M CB -0.656 31.923 32.600 -0.036 0.000 1.356 176 M HN 0.342 nan 8.290 nan 0.000 0.406 177 G N 0.235 108.992 108.800 -0.072 0.000 2.421 177 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.216 177 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.216 177 G C 1.668 176.497 174.900 -0.119 0.000 1.171 177 G CA 0.754 45.799 45.100 -0.091 0.000 0.775 177 G HN 0.234 nan 8.290 nan 0.000 0.543 178 K N 0.121 120.389 120.400 -0.221 0.000 2.097 178 K HA -0.025 4.295 4.320 -0.001 0.000 0.205 178 K C 2.065 178.593 176.600 -0.120 0.000 1.050 178 K CA 0.697 56.852 56.287 -0.220 0.000 0.938 178 K CB -0.611 31.670 32.500 -0.366 0.000 0.718 178 K HN 0.456 nan 8.250 nan 0.000 0.442 179 H N 0.307 119.302 119.070 -0.126 0.000 2.319 179 H HA -0.081 4.475 4.556 -0.000 0.000 0.299 179 H C 1.905 177.193 175.328 -0.067 0.000 1.092 179 H CA 1.586 57.588 56.048 -0.077 0.000 1.302 179 H CB 0.207 29.934 29.762 -0.058 0.000 1.373 179 H HN 0.198 nan 8.280 nan 0.000 0.497 180 A N 1.059 123.905 122.820 0.044 0.000 1.940 180 A HA -0.157 4.163 4.320 -0.001 0.000 0.219 180 A C 2.453 180.021 177.584 -0.026 0.000 1.176 180 A CA 1.243 53.277 52.037 -0.005 0.000 0.631 180 A CB -0.750 18.234 19.000 -0.026 0.000 0.814 180 A HN 0.300 nan 8.150 nan 0.000 0.446 181 L N 0.001 121.198 121.223 -0.042 0.000 2.079 181 L HA -0.128 4.212 4.340 -0.001 0.000 0.210 181 L C 2.381 179.219 176.870 -0.053 0.000 1.081 181 L CA 1.774 56.586 54.840 -0.047 0.000 0.752 181 L CB -0.471 41.549 42.059 -0.066 0.000 0.896 181 L HN 0.177 nan 8.230 nan 0.000 0.433 182 V N -0.232 119.635 119.914 -0.078 0.000 2.295 182 V HA -0.218 3.902 4.120 -0.001 0.000 0.246 182 V C 2.619 178.685 176.094 -0.046 0.000 1.049 182 V CA 1.788 64.039 62.300 -0.081 0.000 1.024 182 V CB -1.670 30.070 31.823 -0.137 0.000 0.648 182 V HN 0.607 nan 8.190 nan 0.000 0.447 183 G N -0.036 108.745 108.800 -0.031 0.000 2.440 183 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.218 183 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.218 183 G C 1.596 176.493 174.900 -0.006 0.000 1.154 183 G CA 1.273 46.364 45.100 -0.015 0.000 0.767 183 G HN 0.443 nan 8.290 nan 0.000 0.552 184 L N 0.997 122.219 121.223 -0.001 0.000 2.017 184 L HA -0.031 4.309 4.340 -0.001 0.000 0.208 184 L C 2.934 179.813 176.870 0.016 0.000 1.073 184 L CA 2.758 57.616 54.840 0.030 0.000 0.745 184 L CB -1.106 40.986 42.059 0.056 0.000 0.894 184 L HN 0.206 nan 8.230 nan 0.000 0.432 185 T N -0.538 114.010 114.554 -0.010 0.000 2.665 185 T HA -0.278 4.072 4.350 -0.001 0.000 0.268 185 T C 1.833 176.523 174.700 -0.016 0.000 1.035 185 T CA 2.133 64.220 62.100 -0.023 0.000 1.151 185 T CB -0.281 68.564 68.868 -0.037 0.000 0.862 185 T HN 0.510 nan 8.240 nan 0.000 0.438 186 Q N 0.656 120.448 119.800 -0.013 0.000 2.083 186 Q HA -0.053 4.286 4.340 -0.001 0.000 0.198 186 Q C 2.823 178.824 176.000 0.003 0.000 0.969 186 Q CA 1.562 57.360 55.803 -0.009 0.000 0.838 186 Q CB -0.173 28.559 28.738 -0.011 0.000 0.900 186 Q HN 0.662 nan 8.270 nan 0.000 0.436 187 S N 0.515 116.223 115.700 0.012 0.000 2.383 187 S HA -0.051 4.418 4.470 -0.001 0.000 0.227 187 S C 2.105 176.728 174.600 0.038 0.000 1.026 187 S CA 0.825 59.041 58.200 0.026 0.000 0.981 187 S CB -0.206 63.014 63.200 0.032 0.000 0.818 187 S HN 0.357 nan 8.310 nan 0.000 0.472 188 A N 1.752 124.594 122.820 0.036 0.000 1.970 188 A HA 0.525 4.844 4.320 -0.001 0.000 0.216 188 A C 2.439 180.038 177.584 0.025 0.000 1.170 188 A CA 1.176 53.234 52.037 0.035 0.000 0.645 188 A CB -1.209 17.806 19.000 0.025 0.000 0.816 188 A HN 0.737 nan 8.150 nan 0.000 0.447 189 A N -0.144 122.682 122.820 0.009 0.000 1.877 189 A HA -0.046 4.274 4.320 -0.001 0.000 0.216 189 A C 2.118 179.708 177.584 0.011 0.000 1.186 189 A CA 1.716 53.752 52.037 -0.000 0.000 0.620 189 A CB -0.637 18.352 19.000 -0.019 0.000 0.822 189 A HN 0.625 nan 8.150 nan 0.000 0.443 190 L N -0.126 121.106 121.223 0.014 0.000 1.994 190 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 190 L C 2.334 179.232 176.870 0.048 0.000 1.071 190 L CA 2.731 57.583 54.840 0.020 0.000 0.745 190 L CB -0.530 41.540 42.059 0.018 0.000 0.892 190 L HN 0.596 nan 8.230 nan 0.000 0.431 191 E N -0.891 119.348 120.200 0.065 0.000 2.152 191 E HA -0.130 4.220 4.350 -0.001 0.000 0.192 191 E C 1.908 178.612 176.600 0.174 0.000 0.983 191 E CA 0.811 57.272 56.400 0.102 0.000 0.818 191 E CB -0.032 29.719 29.700 0.086 0.000 0.758 191 E HN 0.572 nan 8.360 nan 0.000 0.467 192 L N 0.058 121.367 121.223 0.143 0.000 2.607 192 L HA 0.246 4.586 4.340 -0.001 0.000 0.228 192 L C 2.181 179.197 176.870 0.244 0.000 1.123 192 L CA 0.131 55.099 54.840 0.214 0.000 0.890 192 L CB 0.084 42.194 42.059 0.085 0.000 1.103 192 L HN 0.131 nan 8.230 nan 0.000 0.468 193 A N 1.570 124.475 122.820 0.141 0.000 1.883 193 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 193 A C -0.098 177.523 177.584 0.062 0.000 1.186 193 A CA 1.549 53.629 52.037 0.072 0.000 0.624 193 A CB -1.646 17.363 19.000 0.015 0.000 0.822 193 A HN 0.278 nan 8.150 nan 0.000 0.444 194 P HA -0.099 nan 4.420 nan 0.000 0.228 194 P C 0.241 177.411 177.300 -0.218 0.000 1.151 194 P CA 0.924 63.948 63.100 -0.127 0.000 0.770 194 P CB -0.159 31.396 31.700 -0.241 0.000 0.786 195 Y N -1.917 118.391 120.300 0.014 0.000 2.462 195 Y HA 0.352 4.901 4.550 -0.001 0.000 0.261 195 Y C 1.956 177.871 175.900 0.025 0.000 1.146 195 Y CA 0.514 58.625 58.100 0.018 0.000 1.283 195 Y CB -0.309 38.166 38.460 0.025 0.000 1.090 195 Y HN -0.014 nan 8.280 nan 0.000 0.526 196 G N 0.884 109.770 108.800 0.144 0.000 2.157 196 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.248 196 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.248 196 G C 0.004 174.973 174.900 0.114 0.000 0.979 196 G CA -0.011 45.148 45.100 0.098 0.000 0.650 196 G HN 0.291 nan 8.290 nan 0.000 0.529 197 I N 1.353 122.014 120.570 0.152 0.000 2.312 197 I HA 0.375 4.545 4.170 -0.001 0.000 0.291 197 I C 0.958 177.122 176.117 0.079 0.000 1.031 197 I CA -0.580 60.812 61.300 0.153 0.000 1.293 197 I CB 0.786 38.916 38.000 0.215 0.000 1.403 197 I HN 0.008 nan 8.210 nan 0.000 0.484 198 R N 5.018 125.541 120.500 0.038 0.000 2.404 198 R HA 0.648 4.987 4.340 -0.001 0.000 0.291 198 R C -1.046 175.231 176.300 -0.039 0.000 1.025 198 R CA -0.691 55.401 56.100 -0.013 0.000 0.991 198 R CB 1.859 32.137 30.300 -0.037 0.000 1.053 198 R HN 0.367 nan 8.270 nan 0.000 0.479 199 V N 3.741 123.626 119.914 -0.047 0.000 2.443 199 V HA 0.374 4.494 4.120 -0.001 0.000 0.293 199 V C -0.434 175.624 176.094 -0.060 0.000 1.021 199 V CA -0.869 61.393 62.300 -0.064 0.000 0.848 199 V CB 1.407 33.200 31.823 -0.049 0.000 0.998 199 V HN 0.786 nan 8.190 nan 0.000 0.424 200 N N 2.197 120.854 118.700 -0.071 0.000 2.697 200 N HA 0.769 5.509 4.740 -0.001 0.000 0.272 200 N C -0.352 175.125 175.510 -0.054 0.000 1.381 200 N CA -0.375 52.642 53.050 -0.055 0.000 0.797 200 N CB 2.829 41.283 38.487 -0.055 0.000 1.523 200 N HN 0.798 nan 8.380 nan 0.000 0.518 201 G N -0.527 108.251 108.800 -0.038 0.000 2.571 201 G HA2 0.585 4.545 3.960 -0.001 0.000 0.304 201 G HA3 0.585 4.545 3.960 -0.001 0.000 0.304 201 G C -1.394 173.492 174.900 -0.023 0.000 1.314 201 G CA -0.308 44.769 45.100 -0.039 0.000 0.975 201 G HN 0.249 nan 8.290 nan 0.000 0.485 202 V N 0.673 120.571 119.914 -0.027 0.000 2.487 202 V HA 0.704 4.824 4.120 -0.001 0.000 0.298 202 V C 0.142 176.218 176.094 -0.030 0.000 1.028 202 V CA -0.707 61.583 62.300 -0.017 0.000 0.860 202 V CB 1.536 33.351 31.823 -0.013 0.000 0.991 202 V HN 1.143 nan 8.190 nan 0.000 0.427 203 A N 7.499 130.302 122.820 -0.028 0.000 2.399 203 A HA 0.825 5.145 4.320 -0.001 0.000 0.327 203 A C -2.801 174.761 177.584 -0.037 0.000 1.367 203 A CA -1.656 50.358 52.037 -0.038 0.000 0.842 203 A CB 0.649 19.625 19.000 -0.041 0.000 1.142 203 A HN 0.586 nan 8.150 nan 0.000 0.495 204 P HA 0.287 nan 4.420 nan 0.000 0.275 204 P C 0.947 178.209 177.300 -0.064 0.000 1.228 204 P CA 0.180 63.246 63.100 -0.056 0.000 0.786 204 P CB 1.439 33.094 31.700 -0.074 0.000 0.927 205 G N 1.270 110.036 108.800 -0.056 0.000 2.542 205 G HA2 0.133 4.092 3.960 -0.001 0.000 0.211 205 G HA3 0.133 4.092 3.960 -0.001 0.000 0.211 205 G C -0.505 174.330 174.900 -0.109 0.000 1.702 205 G CA 0.015 45.082 45.100 -0.055 0.000 0.935 205 G HN 0.421 nan 8.290 nan 0.000 0.509 206 V N 1.279 121.146 119.914 -0.077 0.000 2.333 206 V HA 0.545 4.665 4.120 -0.001 0.000 0.274 206 V C 0.311 176.350 176.094 -0.091 0.000 1.028 206 V CA -0.262 61.967 62.300 -0.117 0.000 0.851 206 V CB 0.656 32.463 31.823 -0.026 0.000 1.000 206 V HN 0.508 nan 8.190 nan 0.000 0.456 207 S N 4.503 120.127 115.700 -0.128 0.000 3.012 207 S HA 0.657 5.126 4.470 -0.001 0.000 0.254 207 S C 0.347 174.888 174.600 -0.097 0.000 1.030 207 S CA -0.655 57.489 58.200 -0.093 0.000 1.053 207 S CB 0.559 63.704 63.200 -0.091 0.000 1.286 207 S HN 0.498 nan 8.310 nan 0.000 0.633 215 E N -0.035 120.189 120.200 0.039 0.000 2.110 215 E HA -0.116 4.233 4.350 -0.001 0.000 0.193 215 E C 1.939 178.565 176.600 0.044 0.000 0.988 215 E CA 1.304 57.727 56.400 0.038 0.000 0.804 215 E CB 0.014 29.730 29.700 0.027 0.000 0.745 215 E HN 0.663 nan 8.360 nan 0.000 0.458 216 E N 0.843 121.066 120.200 0.040 0.000 2.072 216 E HA -0.195 4.155 4.350 -0.001 0.000 0.191 216 E C 1.987 178.616 176.600 0.049 0.000 0.985 216 E CA 0.861 57.282 56.400 0.035 0.000 0.801 216 E CB 0.098 29.814 29.700 0.025 0.000 0.750 216 E HN 0.249 nan 8.360 nan 0.000 0.452 217 E N 0.268 120.514 120.200 0.076 0.000 2.107 217 E HA -0.150 4.200 4.350 -0.001 0.000 0.191 217 E C 1.978 178.697 176.600 0.198 0.000 0.982 217 E CA 0.716 57.193 56.400 0.128 0.000 0.809 217 E CB 0.213 30.008 29.700 0.158 0.000 0.756 217 E HN 0.114 nan 8.360 nan 0.000 0.459 218 K N 0.996 121.485 120.400 0.148 0.000 2.009 218 K HA -0.213 4.107 4.320 -0.001 0.000 0.210 218 K C 2.116 178.796 176.600 0.134 0.000 1.049 218 K CA 1.701 58.073 56.287 0.143 0.000 0.929 218 K CB -0.330 32.219 32.500 0.082 0.000 0.714 218 K HN 0.284 nan 8.250 nan 0.000 0.440 219 D N 1.347 121.795 120.400 0.081 0.000 2.149 219 D HA -0.273 4.366 4.640 -0.001 0.000 0.194 219 D C 1.846 178.169 176.300 0.039 0.000 1.001 219 D CA 1.474 55.505 54.000 0.051 0.000 0.849 219 D CB 0.003 40.820 40.800 0.028 0.000 0.939 219 D HN 0.130 nan 8.370 nan 0.000 0.449 220 K N -0.465 119.947 120.400 0.021 0.000 2.032 220 K HA -0.171 4.149 4.320 -0.001 0.000 0.209 220 K C 2.335 178.859 176.600 -0.127 0.000 1.048 220 K CA 1.420 57.656 56.287 -0.085 0.000 0.927 220 K CB -0.324 32.083 32.500 -0.155 0.000 0.712 220 K HN 0.276 nan 8.250 nan 0.000 0.441 221 W N 0.809 122.104 121.300 -0.009 0.000 2.418 221 W HA 0.003 4.663 4.660 -0.001 0.000 0.292 221 W C 2.376 178.883 176.519 -0.020 0.000 1.213 221 W CA 0.649 57.984 57.345 -0.016 0.000 1.283 221 W CB 0.017 29.465 29.460 -0.019 0.000 1.119 221 W HN 0.066 nan 8.180 nan 0.000 0.542 222 R N 0.213 120.832 120.500 0.199 0.000 2.081 222 R HA -0.111 4.229 4.340 -0.001 0.000 0.235 222 R C 2.077 178.412 176.300 0.059 0.000 1.131 222 R CA 1.397 57.561 56.100 0.108 0.000 0.960 222 R CB -0.459 29.885 30.300 0.075 0.000 0.856 222 R HN 0.138 nan 8.270 nan 0.000 0.436 223 R N 0.659 121.176 120.500 0.028 0.000 2.241 223 R HA -0.106 4.234 4.340 -0.001 0.000 0.224 223 R C 1.710 178.000 176.300 -0.018 0.000 1.101 223 R CA 1.103 57.199 56.100 -0.006 0.000 0.995 223 R CB -0.023 30.259 30.300 -0.030 0.000 0.870 223 R HN 0.226 nan 8.270 nan 0.000 0.463 224 K N 0.161 120.556 120.400 -0.008 0.000 2.365 224 K HA 0.053 4.372 4.320 -0.001 0.000 0.197 224 K C 0.282 176.888 176.600 0.011 0.000 1.042 224 K CA 0.329 56.605 56.287 -0.019 0.000 0.987 224 K CB 0.466 32.953 32.500 -0.021 0.000 0.779 224 K HN -0.078 nan 8.250 nan 0.000 0.484 225 V N 3.385 123.319 119.914 0.034 0.000 2.427 225 V HA 0.041 4.160 4.120 -0.001 0.000 0.268 225 V C -1.730 174.369 176.094 0.009 0.000 1.046 225 V CA -1.211 61.107 62.300 0.030 0.000 0.970 225 V CB 0.991 32.838 31.823 0.039 0.000 1.001 225 V HN 0.027 nan 8.190 nan 0.000 0.476 226 P HA -0.089 nan 4.420 nan 0.000 0.216 226 P C 0.425 177.724 177.300 -0.002 0.000 1.150 226 P CA 0.620 63.717 63.100 -0.005 0.000 0.837 226 P CB 0.230 31.927 31.700 -0.006 0.000 0.786 227 L N -0.302 120.921 121.223 0.001 0.000 2.302 227 L HA 0.492 4.831 4.340 -0.001 0.000 0.285 227 L C 1.106 177.977 176.870 0.001 0.000 1.090 227 L CA 0.306 55.146 54.840 -0.001 0.000 0.866 227 L CB -0.852 41.206 42.059 -0.002 0.000 1.244 227 L HN 0.279 nan 8.230 nan 0.000 0.435 228 G N 3.145 111.945 108.800 0.000 0.000 2.179 228 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.260 228 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.260 228 G C 0.533 175.436 174.900 0.004 0.000 0.977 228 G CA 0.048 45.149 45.100 0.001 0.000 0.641 228 G HN 0.662 nan 8.290 nan 0.000 0.533 229 R N -1.157 119.346 120.500 0.006 0.000 3.266 229 R HA -0.238 4.102 4.340 -0.001 0.000 0.245 229 R C 0.688 177.000 176.300 0.018 0.000 0.941 229 R CA 2.061 58.168 56.100 0.011 0.000 0.638 229 R CB -2.568 27.735 30.300 0.005 0.000 1.019 229 R HN 1.304 nan 8.270 nan 0.000 0.462 230 R N -0.835 119.676 120.500 0.020 0.000 2.799 230 R HA 0.457 4.797 4.340 -0.001 0.000 0.270 230 R C -0.143 176.170 176.300 0.021 0.000 1.010 230 R CA -1.181 54.931 56.100 0.021 0.000 0.916 230 R CB 1.663 31.970 30.300 0.011 0.000 1.228 230 R HN 0.102 nan 8.270 nan 0.000 0.469 231 E N 1.797 122.008 120.200 0.018 0.000 2.374 231 E HA 0.316 4.666 4.350 -0.001 0.000 0.260 231 E C -0.616 175.980 176.600 -0.008 0.000 1.101 231 E CA -0.486 55.917 56.400 0.004 0.000 0.907 231 E CB 1.111 30.807 29.700 -0.007 0.000 1.014 231 E HN 0.661 nan 8.360 nan 0.000 0.427 232 A N 2.105 124.914 122.820 -0.019 0.000 2.450 232 A HA 0.242 4.561 4.320 -0.001 0.000 0.255 232 A C 0.546 178.117 177.584 -0.023 0.000 1.096 232 A CA 0.080 52.105 52.037 -0.021 0.000 0.778 232 A CB -0.161 18.823 19.000 -0.028 0.000 1.031 232 A HN 0.709 nan 8.150 nan 0.000 0.494 233 S N 2.264 117.954 115.700 -0.016 0.000 2.572 233 S HA 0.361 4.831 4.470 -0.001 0.000 0.279 233 S C 1.319 175.909 174.600 -0.018 0.000 1.341 233 S CA -0.099 58.092 58.200 -0.015 0.000 1.043 233 S CB 1.024 64.219 63.200 -0.009 0.000 0.887 233 S HN 1.671 nan 8.310 nan 0.000 0.516 234 A N 1.994 124.804 122.820 -0.018 0.000 1.986 234 A HA -0.109 4.211 4.320 -0.001 0.000 0.220 234 A C 1.961 179.538 177.584 -0.012 0.000 1.171 234 A CA 1.920 53.946 52.037 -0.018 0.000 0.640 234 A CB -0.981 18.010 19.000 -0.015 0.000 0.811 234 A HN 0.906 nan 8.150 nan 0.000 0.451 235 E N -0.265 119.930 120.200 -0.008 0.000 2.152 235 E HA -0.122 4.227 4.350 -0.001 0.000 0.192 235 E C 2.172 178.771 176.600 -0.003 0.000 0.983 235 E CA 1.236 57.634 56.400 -0.003 0.000 0.818 235 E CB -0.265 29.435 29.700 0.000 0.000 0.758 235 E HN 0.765 nan 8.360 nan 0.000 0.467 236 Q N -0.138 119.658 119.800 -0.007 0.000 2.079 236 Q HA -0.116 4.224 4.340 -0.001 0.000 0.200 236 Q C 1.880 177.875 176.000 -0.008 0.000 0.974 236 Q CA 0.872 56.669 55.803 -0.009 0.000 0.840 236 Q CB -0.025 28.706 28.738 -0.012 0.000 0.898 236 Q HN 0.265 nan 8.270 nan 0.000 0.430 237 I N 0.761 121.324 120.570 -0.013 0.000 2.179 237 I HA -0.238 3.932 4.170 -0.001 0.000 0.242 237 I C 2.379 178.492 176.117 -0.006 0.000 1.088 237 I CA 1.418 62.710 61.300 -0.014 0.000 1.357 237 I CB -1.656 36.330 38.000 -0.023 0.000 1.051 237 I HN 0.129 nan 8.210 nan 0.000 0.409 238 A N 0.662 123.478 122.820 -0.006 0.000 1.940 238 A HA -0.239 4.080 4.320 -0.001 0.000 0.219 238 A C 2.006 179.596 177.584 0.010 0.000 1.176 238 A CA 2.012 54.047 52.037 -0.003 0.000 0.631 238 A CB -0.681 18.317 19.000 -0.003 0.000 0.814 238 A HN 0.381 nan 8.150 nan 0.000 0.446 239 D N 0.048 120.457 120.400 0.016 0.000 2.133 239 D HA -0.123 4.516 4.640 -0.001 0.000 0.195 239 D C 2.224 178.561 176.300 0.061 0.000 0.997 239 D CA 1.632 55.651 54.000 0.031 0.000 0.840 239 D CB -0.393 40.416 40.800 0.015 0.000 0.947 239 D HN 0.455 nan 8.370 nan 0.000 0.452 240 A N 0.509 123.358 122.820 0.049 0.000 1.930 240 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 240 A C 2.558 180.200 177.584 0.097 0.000 1.175 240 A CA 1.073 53.162 52.037 0.086 0.000 0.627 240 A CB -0.625 18.404 19.000 0.048 0.000 0.815 240 A HN 0.146 nan 8.150 nan 0.000 0.443 241 V N 0.690 120.625 119.914 0.036 0.000 2.295 241 V HA -0.258 3.862 4.120 -0.001 0.000 0.246 241 V C 2.428 178.519 176.094 -0.005 0.000 1.049 241 V CA 1.759 64.057 62.300 -0.003 0.000 1.024 241 V CB -0.709 31.092 31.823 -0.036 0.000 0.648 241 V HN 0.510 nan 8.190 nan 0.000 0.447 242 I N -0.349 120.234 120.570 0.022 0.000 2.226 242 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 242 I C 2.378 178.545 176.117 0.083 0.000 1.100 242 I CA 1.873 63.192 61.300 0.031 0.000 1.374 242 I CB -1.185 36.845 38.000 0.049 0.000 1.057 242 I HN 0.391 nan 8.210 nan 0.000 0.413 243 F N 1.948 121.893 119.950 -0.008 0.000 2.095 243 F HA -0.212 4.314 4.527 -0.001 0.000 0.298 243 F C 2.350 178.152 175.800 0.003 0.000 1.104 243 F CA 1.661 59.662 58.000 0.002 0.000 1.232 243 F CB -0.598 38.402 39.000 0.001 0.000 0.987 243 F HN -0.074 nan 8.300 nan 0.000 0.475 244 L N 0.145 121.252 121.223 -0.195 0.000 2.131 244 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 244 L C 2.351 179.082 176.870 -0.232 0.000 1.092 244 L CA 1.213 55.874 54.840 -0.299 0.000 0.759 244 L CB -0.700 41.293 42.059 -0.111 0.000 0.903 244 L HN 0.298 nan 8.230 nan 0.000 0.435 245 V N -4.149 115.676 119.914 -0.148 0.000 3.406 245 V HA 0.076 4.196 4.120 -0.001 0.000 0.263 245 V C 1.365 177.435 176.094 -0.039 0.000 1.172 245 V CA 0.254 62.500 62.300 -0.090 0.000 1.140 245 V CB -0.651 31.106 31.823 -0.110 0.000 0.784 245 V HN 0.385 nan 8.190 nan 0.000 0.467 246 S N 0.739 116.388 115.700 -0.085 0.000 2.645 246 S HA 0.537 5.007 4.470 -0.001 0.000 0.266 246 S C 1.453 176.015 174.600 -0.063 0.000 1.258 246 S CA 0.183 58.364 58.200 -0.031 0.000 0.990 246 S CB 1.012 64.214 63.200 0.004 0.000 0.967 246 S HN 0.588 nan 8.310 nan 0.000 0.556 247 G N 0.299 109.091 108.800 -0.012 0.000 2.498 247 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.219 247 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.219 247 G C 1.060 175.952 174.900 -0.012 0.000 1.119 247 G CA 0.472 45.568 45.100 -0.008 0.000 0.766 247 G HN 0.711 nan 8.290 nan 0.000 0.552 248 S N 0.091 115.782 115.700 -0.015 0.000 2.607 248 S HA 0.346 4.816 4.470 -0.001 0.000 0.224 248 S C 1.567 176.113 174.600 -0.090 0.000 0.969 248 S CA 0.519 58.745 58.200 0.044 0.000 0.927 248 S CB 0.265 63.595 63.200 0.215 0.000 0.772 248 S HN 0.558 nan 8.310 nan 0.000 0.533 249 A N 0.264 122.922 122.820 -0.269 0.000 2.605 249 A HA 0.309 4.629 4.320 -0.001 0.000 0.292 249 A C 1.242 178.743 177.584 -0.138 0.000 1.055 249 A CA -0.378 51.437 52.037 -0.370 0.000 0.969 249 A CB 0.159 18.667 19.000 -0.820 0.000 1.236 249 A HN 0.271 nan 8.150 nan 0.000 0.534 250 Q N -1.381 118.397 119.800 -0.037 0.000 2.437 250 Q HA -0.104 4.235 4.340 -0.001 0.000 0.210 250 Q C 0.770 176.820 176.000 0.084 0.000 0.972 250 Q CA 1.113 56.926 55.803 0.016 0.000 0.903 250 Q CB -0.052 28.707 28.738 0.035 0.000 0.967 250 Q HN 0.825 nan 8.270 nan 0.000 0.486 251 Y N 0.030 120.312 120.300 -0.030 0.000 2.458 251 Y HA 0.217 4.767 4.550 -0.000 0.000 0.256 251 Y C 0.335 176.228 175.900 -0.012 0.000 1.159 251 Y CA -0.255 57.839 58.100 -0.010 0.000 1.261 251 Y CB 0.709 39.171 38.460 0.004 0.000 1.119 251 Y HN -0.106 nan 8.280 nan 0.000 0.524 252 I N 1.165 121.739 120.570 0.006 0.000 2.301 252 I HA 0.204 4.373 4.170 -0.001 0.000 0.292 252 I C 0.083 176.152 176.117 -0.080 0.000 1.046 252 I CA 0.042 61.323 61.300 -0.031 0.000 1.282 252 I CB 0.838 38.824 38.000 -0.025 0.000 1.409 252 I HN -0.069 nan 8.210 nan 0.000 0.484 253 T N 3.594 118.092 114.554 -0.093 0.000 2.956 253 T HA 0.547 4.897 4.350 -0.001 0.000 0.312 253 T C 0.449 175.113 174.700 -0.060 0.000 1.151 253 T CA 0.340 62.392 62.100 -0.079 0.000 1.024 253 T CB 1.528 70.344 68.868 -0.088 0.000 1.140 253 T HN 0.914 nan 8.240 nan 0.000 0.473 254 G N 2.411 111.185 108.800 -0.044 0.000 2.159 254 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.256 254 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.256 254 G C 0.127 175.014 174.900 -0.023 0.000 0.977 254 G CA 0.387 45.468 45.100 -0.032 0.000 0.652 254 G HN 0.996 nan 8.290 nan 0.000 0.531 255 S N -0.215 115.474 115.700 -0.017 0.000 2.541 255 S HA 0.722 5.192 4.470 -0.001 0.000 0.283 255 S C 0.168 174.765 174.600 -0.004 0.000 1.196 255 S CA -0.375 57.825 58.200 -0.000 0.000 1.062 255 S CB 1.665 64.879 63.200 0.024 0.000 1.009 255 S HN 0.376 nan 8.310 nan 0.000 0.502 256 I N 3.114 123.681 120.570 -0.004 0.000 2.382 256 I HA 0.359 4.529 4.170 -0.001 0.000 0.285 256 I C -0.636 175.484 176.117 0.004 0.000 1.007 256 I CA -0.305 60.989 61.300 -0.010 0.000 1.142 256 I CB 0.903 38.884 38.000 -0.031 0.000 1.289 256 I HN 0.462 nan 8.210 nan 0.000 0.453 257 I N 6.450 127.031 120.570 0.019 0.000 2.337 257 I HA 0.195 4.365 4.170 -0.001 0.000 0.291 257 I C 0.471 176.592 176.117 0.007 0.000 1.046 257 I CA -0.464 60.852 61.300 0.028 0.000 1.324 257 I CB 0.714 38.754 38.000 0.066 0.000 1.409 257 I HN 0.519 nan 8.210 nan 0.000 0.494 258 K N 5.926 126.326 120.400 -0.001 0.000 2.339 258 K HA 0.346 4.666 4.320 -0.001 0.000 0.286 258 K C -0.766 175.828 176.600 -0.010 0.000 1.050 258 K CA -0.294 55.988 56.287 -0.009 0.000 0.956 258 K CB 0.851 33.346 32.500 -0.008 0.000 0.990 258 K HN 0.449 nan 8.250 nan 0.000 0.475 259 V N 5.560 125.465 119.914 -0.015 0.000 2.271 259 V HA 0.098 4.218 4.120 -0.001 0.000 0.259 259 V C -0.313 175.770 176.094 -0.019 0.000 1.030 259 V CA -0.546 61.744 62.300 -0.016 0.000 0.957 259 V CB 0.464 32.277 31.823 -0.017 0.000 1.186 259 V HN 0.945 nan 8.190 nan 0.000 0.471 260 D N 1.161 121.554 120.400 -0.013 0.000 2.520 260 D HA 0.154 4.794 4.640 -0.001 0.000 0.223 260 D C 1.411 177.711 176.300 0.000 0.000 1.186 260 D CA 0.473 54.468 54.000 -0.008 0.000 0.821 260 D CB 0.729 41.526 40.800 -0.004 0.000 1.072 260 D HN 0.599 nan 8.370 nan 0.000 0.518 261 G N 0.538 109.336 108.800 -0.003 0.000 2.203 261 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.263 261 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.263 261 G C 1.235 176.137 174.900 0.004 0.000 1.012 261 G CA 0.765 45.864 45.100 -0.000 0.000 0.749 261 G HN 1.449 nan 8.290 nan 0.000 0.512 262 G N -1.859 106.944 108.800 0.005 0.000 2.157 262 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.239 262 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.239 262 G C 1.137 176.045 174.900 0.014 0.000 0.982 262 G CA 1.002 46.107 45.100 0.008 0.000 0.650 262 G HN 1.549 nan 8.290 nan 0.000 0.527 263 L N 2.189 123.425 121.223 0.022 0.000 2.012 263 L HA -0.007 4.332 4.340 -0.001 0.000 0.210 263 L C 2.963 179.858 176.870 0.041 0.000 1.073 263 L CA 3.440 58.303 54.840 0.039 0.000 0.748 263 L CB -0.632 41.464 42.059 0.061 0.000 0.891 263 L HN 0.813 nan 8.230 nan 0.000 0.431 264 S N -1.269 114.453 115.700 0.036 0.000 2.469 264 S HA -0.139 4.331 4.470 -0.001 0.000 0.238 264 S C 1.725 176.348 174.600 0.038 0.000 0.998 264 S CA 1.272 59.496 58.200 0.040 0.000 0.957 264 S CB -0.848 62.370 63.200 0.029 0.000 0.764 264 S HN 0.530 nan 8.310 nan 0.000 0.514 265 L N 1.451 122.692 121.223 0.030 0.000 2.592 265 L HA 0.291 4.631 4.340 -0.001 0.000 0.227 265 L C -0.254 176.636 176.870 0.033 0.000 1.127 265 L CA -0.264 54.596 54.840 0.034 0.000 0.884 265 L CB 0.058 42.133 42.059 0.026 0.000 1.065 265 L HN 0.157 nan 8.230 nan 0.000 0.457 266 V N 0.209 120.131 119.914 0.012 0.000 2.406 266 V HA 0.112 4.232 4.120 -0.001 0.000 0.272 266 V C 0.185 176.261 176.094 -0.030 0.000 1.043 266 V CA -0.891 61.381 62.300 -0.047 0.000 0.915 266 V CB 0.346 32.124 31.823 -0.075 0.000 0.988 266 V HN 0.370 nan 8.190 nan 0.000 0.466 267 H N 3.422 122.499 119.070 0.011 0.000 2.660 267 H HA 0.709 5.265 4.556 -0.001 0.000 0.374 267 H C 0.456 175.786 175.328 0.003 0.000 1.291 267 H CA 0.089 56.143 56.048 0.010 0.000 1.437 267 H CB 0.466 30.232 29.762 0.008 0.000 1.509 267 H HN 0.764 nan 8.280 nan 0.000 0.614 268 A N 0.000 122.928 122.820 0.181 0.000 2.254 268 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 268 A CA 0.000 52.095 52.037 0.096 0.000 0.836 268 A CB 0.000 19.053 19.000 0.089 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486