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 3jqc_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 QXXXXXXXXS DATA SEQUENCE SNLSIVNLCD AMVDQPCMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW 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 0.000 176.542 176.600 -0.097 0.000 1.382 2 E CA 0.000 56.366 56.400 -0.056 0.000 0.976 2 E CB 0.000 29.679 29.700 -0.034 0.000 0.812 3 A N 4.982 127.729 122.820 -0.121 0.000 2.440 3 A HA 0.587 4.906 4.320 -0.000 0.000 0.251 3 A C -2.118 175.333 177.584 -0.221 0.000 1.089 3 A CA -0.869 51.050 52.037 -0.196 0.000 0.779 3 A CB -0.114 18.760 19.000 -0.209 0.000 1.022 3 A HN 0.424 nan 8.150 nan 0.000 0.492 4 P HA 0.415 nan 4.420 nan 0.000 0.274 4 P C -0.563 176.633 177.300 -0.174 0.000 1.246 4 P CA -0.036 62.899 63.100 -0.274 0.000 0.795 4 P CB 1.078 32.493 31.700 -0.474 0.000 1.006 5 A N 0.421 123.242 122.820 0.002 0.000 2.386 5 A HA 0.753 5.073 4.320 -0.000 0.000 0.311 5 A C -0.959 176.736 177.584 0.185 0.000 1.068 5 A CA -0.644 51.412 52.037 0.030 0.000 0.743 5 A CB 1.481 20.478 19.000 -0.006 0.000 1.258 5 A HN 0.604 nan 8.150 nan 0.000 0.429 6 A N 1.105 124.014 122.820 0.149 0.000 2.414 6 A HA 0.691 5.010 4.320 -0.000 0.000 0.306 6 A C -1.003 176.635 177.584 0.091 0.000 1.054 6 A CA -0.461 51.622 52.037 0.077 0.000 0.724 6 A CB 1.402 20.336 19.000 -0.110 0.000 1.267 6 A HN 1.160 nan 8.150 nan 0.000 0.418 7 V N 2.412 122.374 119.914 0.079 0.000 2.407 7 V HA 0.438 4.558 4.120 -0.000 0.000 0.278 7 V C -0.396 175.715 176.094 0.029 0.000 1.037 7 V CA -0.310 62.040 62.300 0.084 0.000 0.900 7 V CB 1.363 33.245 31.823 0.097 0.000 0.983 7 V HN 0.624 nan 8.190 nan 0.000 0.459 8 V N 4.522 124.470 119.914 0.057 0.000 2.378 8 V HA 0.402 4.522 4.120 -0.000 0.000 0.288 8 V C 0.410 176.567 176.094 0.105 0.000 1.016 8 V CA -0.593 61.732 62.300 0.042 0.000 0.840 8 V CB 1.971 33.813 31.823 0.031 0.000 0.994 8 V HN 0.994 nan 8.190 nan 0.000 0.431 9 T N 0.879 115.476 114.554 0.072 0.000 2.910 9 T HA 0.525 4.874 4.350 -0.000 0.000 0.293 9 T C 1.042 175.897 174.700 0.258 0.000 1.015 9 T CA 0.337 62.528 62.100 0.150 0.000 1.094 9 T CB 1.345 70.151 68.868 -0.103 0.000 0.968 9 T HN 1.898 nan 8.240 nan 0.000 0.521 10 G N 1.164 110.261 108.800 0.496 0.000 2.366 10 G HA2 -0.033 3.926 3.960 -0.000 0.000 0.299 10 G HA3 -0.033 3.926 3.960 -0.000 0.000 0.299 10 G C 0.680 175.672 174.900 0.153 0.000 1.020 10 G CA 0.035 45.289 45.100 0.257 0.000 1.026 10 G HN 1.546 nan 8.290 nan 0.000 0.512 11 A N -0.897 122.012 122.820 0.148 0.000 2.275 11 A HA 0.699 5.018 4.320 -0.000 0.000 0.212 11 A C 2.357 179.975 177.584 0.057 0.000 1.201 11 A CA 1.270 53.362 52.037 0.091 0.000 0.843 11 A CB -0.075 18.981 19.000 0.094 0.000 0.873 11 A HN 1.716 nan 8.150 nan 0.000 0.492 12 A N -0.167 122.687 122.820 0.057 0.000 2.014 12 A HA 0.128 4.448 4.320 -0.000 0.000 0.218 12 A C 1.092 178.675 177.584 -0.002 0.000 1.163 12 A CA 0.971 53.013 52.037 0.007 0.000 0.652 12 A CB 0.057 19.047 19.000 -0.018 0.000 0.808 12 A HN 0.421 nan 8.150 nan 0.000 0.449 13 K N -2.312 118.098 120.400 0.016 0.000 2.480 13 K HA 0.573 4.892 4.320 -0.000 0.000 0.258 13 K C 0.008 176.613 176.600 0.008 0.000 0.990 13 K CA -0.996 55.296 56.287 0.008 0.000 0.857 13 K CB 2.127 34.635 32.500 0.013 0.000 1.384 13 K HN 0.247 nan 8.250 nan 0.000 0.446 14 R N -0.288 120.211 120.500 -0.001 0.000 3.853 14 R HA -0.327 4.013 4.340 -0.000 0.000 0.440 14 R C 1.594 177.888 176.300 -0.010 0.000 0.241 14 R CA 1.795 57.890 56.100 -0.009 0.000 1.395 14 R CB -1.520 28.773 30.300 -0.012 0.000 0.984 14 R HN 0.639 nan 8.270 nan 0.000 0.570 15 I N 0.254 120.814 120.570 -0.016 0.000 2.179 15 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 15 I C 2.533 178.645 176.117 -0.008 0.000 1.088 15 I CA 1.828 63.116 61.300 -0.019 0.000 1.357 15 I CB -0.653 37.328 38.000 -0.033 0.000 1.051 15 I HN 0.756 nan 8.210 nan 0.000 0.409 16 G N 0.539 109.342 108.800 0.006 0.000 2.440 16 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.218 16 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.218 16 G C 1.782 176.692 174.900 0.016 0.000 1.154 16 G CA 0.821 45.933 45.100 0.019 0.000 0.767 16 G HN 0.277 nan 8.290 nan 0.000 0.552 17 R N 0.472 120.980 120.500 0.012 0.000 2.073 17 R HA 0.013 4.353 4.340 -0.000 0.000 0.234 17 R C 2.912 179.213 176.300 0.001 0.000 1.134 17 R CA 1.486 57.589 56.100 0.005 0.000 0.952 17 R CB -0.400 29.899 30.300 -0.001 0.000 0.850 17 R HN 0.294 nan 8.270 nan 0.000 0.433 18 A N 0.952 123.770 122.820 -0.002 0.000 1.902 18 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 18 A C 2.136 179.718 177.584 -0.002 0.000 1.181 18 A CA 1.455 53.491 52.037 -0.002 0.000 0.623 18 A CB -0.500 18.496 19.000 -0.007 0.000 0.818 18 A HN 0.364 nan 8.150 nan 0.000 0.443 19 I N -0.321 120.244 120.570 -0.009 0.000 2.142 19 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 19 I C 3.023 179.128 176.117 -0.021 0.000 1.078 19 I CA 1.089 62.376 61.300 -0.022 0.000 1.343 19 I CB -0.443 37.539 38.000 -0.031 0.000 1.046 19 I HN 0.359 nan 8.210 nan 0.000 0.405 20 A N 0.526 123.343 122.820 -0.005 0.000 1.892 20 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 20 A C 2.453 180.059 177.584 0.037 0.000 1.188 20 A CA 2.121 54.165 52.037 0.011 0.000 0.631 20 A CB -1.125 17.887 19.000 0.019 0.000 0.822 20 A HN 0.246 nan 8.150 nan 0.000 0.447 21 V N 0.078 120.008 119.914 0.028 0.000 2.287 21 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 21 V C 2.538 178.682 176.094 0.084 0.000 1.053 21 V CA 2.457 64.787 62.300 0.050 0.000 1.027 21 V CB -0.658 31.179 31.823 0.023 0.000 0.646 21 V HN 0.540 nan 8.190 nan 0.000 0.447 22 K N -0.517 119.911 120.400 0.046 0.000 2.057 22 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 22 K C 2.143 178.772 176.600 0.050 0.000 1.049 22 K CA 1.302 57.614 56.287 0.042 0.000 0.931 22 K CB -0.312 32.199 32.500 0.019 0.000 0.714 22 K HN 0.359 nan 8.250 nan 0.000 0.440 23 L N 0.196 121.426 121.223 0.013 0.000 2.012 23 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 23 L C 2.741 179.709 176.870 0.163 0.000 1.073 23 L CA 1.408 56.239 54.840 -0.015 0.000 0.748 23 L CB -0.684 41.244 42.059 -0.218 0.000 0.891 23 L HN 0.401 nan 8.230 nan 0.000 0.431 24 H N 0.377 119.479 119.070 0.053 0.000 2.352 24 H HA -0.192 4.363 4.556 -0.000 0.000 0.299 24 H C 2.189 177.547 175.328 0.049 0.000 1.097 24 H CA 1.946 58.026 56.048 0.053 0.000 1.311 24 H CB 0.193 29.968 29.762 0.022 0.000 1.377 24 H HN 0.454 nan 8.280 nan 0.000 0.504 25 Q N -0.524 119.331 119.800 0.091 0.000 2.226 25 Q HA -0.083 4.256 4.340 -0.000 0.000 0.204 25 Q C 1.963 177.962 176.000 -0.001 0.000 0.975 25 Q CA 1.754 57.575 55.803 0.031 0.000 0.866 25 Q CB 0.177 28.952 28.738 0.062 0.000 0.915 25 Q HN 0.400 nan 8.270 nan 0.000 0.440 26 T N -1.361 113.223 114.554 0.049 0.000 3.085 26 T HA 0.089 4.439 4.350 -0.000 0.000 0.263 26 T C 1.117 175.818 174.700 0.002 0.000 1.127 26 T CA 0.905 63.048 62.100 0.072 0.000 1.103 26 T CB 0.307 69.284 68.868 0.182 0.000 0.921 26 T HN 0.582 nan 8.240 nan 0.000 0.510 27 G N 0.075 108.836 108.800 -0.064 0.000 2.205 27 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.180 27 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.180 27 G C -0.140 174.613 174.900 -0.245 0.000 1.004 27 G CA -0.789 44.197 45.100 -0.190 0.000 0.670 27 G HN 0.467 nan 8.290 nan 0.000 0.496 28 Y N 1.436 121.633 120.300 -0.171 0.000 2.346 28 Y HA 0.566 5.116 4.550 -0.000 0.000 0.330 28 Y C 1.493 177.268 175.900 -0.209 0.000 1.178 28 Y CA -0.104 57.899 58.100 -0.162 0.000 1.331 28 Y CB 0.565 38.968 38.460 -0.094 0.000 1.253 28 Y HN 0.095 nan 8.280 nan 0.000 0.529 29 R N 1.911 122.292 120.500 -0.197 0.000 2.441 29 R HA 0.536 4.876 4.340 -0.000 0.000 0.284 29 R C -1.049 175.048 176.300 -0.337 0.000 1.070 29 R CA -0.774 55.032 56.100 -0.490 0.000 1.047 29 R CB 0.872 30.417 30.300 -1.258 0.000 1.016 29 R HN 0.518 nan 8.270 nan 0.000 0.477 30 V N -0.489 119.347 119.914 -0.130 0.000 2.656 30 V HA 0.509 4.629 4.120 -0.000 0.000 0.307 30 V C -0.309 175.973 176.094 0.312 0.000 1.051 30 V CA -0.995 61.370 62.300 0.109 0.000 0.893 30 V CB 2.029 33.916 31.823 0.107 0.000 0.999 30 V HN 0.387 nan 8.190 nan 0.000 0.426 31 V N 5.866 125.964 119.914 0.307 0.000 2.383 31 V HA 0.434 4.554 4.120 -0.000 0.000 0.275 31 V C 0.195 176.404 176.094 0.192 0.000 1.036 31 V CA -0.204 62.257 62.300 0.268 0.000 0.889 31 V CB 1.205 33.167 31.823 0.231 0.000 0.985 31 V HN 0.800 nan 8.190 nan 0.000 0.459 32 I N 5.759 126.437 120.570 0.179 0.000 2.282 32 I HA 0.247 4.417 4.170 -0.000 0.000 0.290 32 I C 0.503 176.751 176.117 0.218 0.000 1.090 32 I CA -0.206 61.191 61.300 0.162 0.000 1.231 32 I CB 0.082 38.148 38.000 0.111 0.000 1.434 32 I HN 0.668 nan 8.210 nan 0.000 0.487 33 H N 8.024 127.176 119.070 0.138 0.000 2.582 33 H HA 0.285 4.841 4.556 -0.000 0.000 0.345 33 H C -1.455 173.999 175.328 0.209 0.000 1.104 33 H CA -0.032 56.093 56.048 0.129 0.000 1.390 33 H CB 1.165 30.962 29.762 0.059 0.000 1.461 33 H HN 0.587 nan 8.280 nan 0.000 0.551 34 Y N 2.401 122.208 120.300 -0.822 0.000 2.655 34 Y HA 0.280 4.830 4.550 -0.000 0.000 0.336 34 Y C -0.379 175.210 175.900 -0.519 0.000 1.154 34 Y CA -0.942 56.824 58.100 -0.557 0.000 1.055 34 Y CB 0.963 39.307 38.460 -0.194 0.000 1.295 34 Y HN 0.633 nan 8.280 nan 0.000 0.465 35 H N 0.169 119.077 119.070 -0.270 0.000 2.329 35 H HA 0.365 4.921 4.556 -0.000 0.000 0.285 35 H C 0.418 175.759 175.328 0.022 0.000 1.062 35 H CA 1.540 57.471 56.048 -0.195 0.000 1.511 35 H CB 0.168 29.925 29.762 -0.008 0.000 1.471 35 H HN 0.703 nan 8.280 nan 0.000 0.613 36 N N -0.132 118.562 118.700 -0.011 0.000 2.322 36 N HA 0.052 4.792 4.740 -0.000 0.000 0.181 36 N C 0.026 175.603 175.510 0.111 0.000 1.088 36 N CA 0.299 53.320 53.050 -0.049 0.000 0.885 36 N CB 0.483 38.861 38.487 -0.181 0.000 1.013 36 N HN 0.064 nan 8.380 nan 0.000 0.472 37 S N 1.292 117.094 115.700 0.171 0.000 3.983 37 S HA 0.312 4.782 4.470 -0.000 0.000 0.194 37 S C 1.371 175.767 174.600 -0.340 0.000 1.464 37 S CA -0.358 57.827 58.200 -0.024 0.000 1.021 37 S CB 0.229 63.423 63.200 -0.009 0.000 1.424 37 S HN 0.310 nan 8.310 nan 0.000 0.473 38 A N 1.800 124.392 122.820 -0.382 0.000 1.877 38 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 38 A C 2.050 179.363 177.584 -0.453 0.000 1.186 38 A CA 1.528 53.135 52.037 -0.717 0.000 0.620 38 A CB -0.432 18.447 19.000 -0.201 0.000 0.822 38 A HN 0.638 nan 8.150 nan 0.000 0.443 39 E N -0.227 119.831 120.200 -0.237 0.000 2.058 39 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 39 E C 2.153 178.654 176.600 -0.164 0.000 0.997 39 E CA 1.194 57.498 56.400 -0.160 0.000 0.801 39 E CB -0.284 29.358 29.700 -0.098 0.000 0.746 39 E HN 0.529 nan 8.360 nan 0.000 0.450 40 A N 1.107 123.828 122.820 -0.164 0.000 1.902 40 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 40 A C 2.397 179.888 177.584 -0.156 0.000 1.181 40 A CA 1.906 53.866 52.037 -0.129 0.000 0.623 40 A CB -0.855 18.090 19.000 -0.093 0.000 0.818 40 A HN 0.431 nan 8.150 nan 0.000 0.443 41 A N -0.580 122.081 122.820 -0.266 0.000 1.877 41 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 41 A C 2.241 179.717 177.584 -0.180 0.000 1.186 41 A CA 1.875 53.760 52.037 -0.254 0.000 0.620 41 A CB -1.016 17.675 19.000 -0.515 0.000 0.822 41 A HN 0.413 nan 8.150 nan 0.000 0.443 42 V N -0.331 119.454 119.914 -0.214 0.000 2.343 42 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 42 V C 2.827 178.870 176.094 -0.084 0.000 1.051 42 V CA 2.301 64.528 62.300 -0.122 0.000 1.036 42 V CB -0.743 31.010 31.823 -0.116 0.000 0.654 42 V HN 0.681 nan 8.190 nan 0.000 0.451 43 S N -0.221 115.424 115.700 -0.091 0.000 2.368 43 S HA -0.193 4.277 4.470 -0.000 0.000 0.225 43 S C 1.954 176.518 174.600 -0.060 0.000 1.030 43 S CA 1.947 60.107 58.200 -0.066 0.000 0.999 43 S CB -0.327 62.834 63.200 -0.064 0.000 0.844 43 S HN 0.430 nan 8.310 nan 0.000 0.459 44 L N 1.958 123.141 121.223 -0.067 0.000 2.017 44 L HA 0.119 4.459 4.340 -0.000 0.000 0.208 44 L C 2.546 179.374 176.870 -0.071 0.000 1.073 44 L CA 2.202 57.004 54.840 -0.063 0.000 0.745 44 L CB -1.358 40.668 42.059 -0.055 0.000 0.894 44 L HN 0.318 nan 8.230 nan 0.000 0.432 45 A N -0.574 122.214 122.820 -0.053 0.000 1.892 45 A HA -0.334 3.986 4.320 -0.000 0.000 0.218 45 A C 2.089 179.649 177.584 -0.040 0.000 1.188 45 A CA 2.129 54.145 52.037 -0.035 0.000 0.631 45 A CB -1.226 17.773 19.000 -0.002 0.000 0.822 45 A HN 0.638 nan 8.150 nan 0.000 0.447 46 D N -0.657 119.721 120.400 -0.036 0.000 2.104 46 D HA -0.234 4.406 4.640 -0.000 0.000 0.194 46 D C 1.963 178.242 176.300 -0.035 0.000 0.994 46 D CA 1.783 55.767 54.000 -0.027 0.000 0.830 46 D CB -0.283 40.501 40.800 -0.027 0.000 0.959 46 D HN 0.628 nan 8.370 nan 0.000 0.452 47 E N -0.404 119.766 120.200 -0.050 0.000 2.058 47 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 47 E C 2.335 178.886 176.600 -0.081 0.000 0.997 47 E CA 0.948 57.316 56.400 -0.053 0.000 0.801 47 E CB -0.162 29.506 29.700 -0.054 0.000 0.746 47 E HN 0.398 nan 8.360 nan 0.000 0.450 48 L N 0.746 121.871 121.223 -0.164 0.000 2.109 48 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 48 L C 2.307 179.089 176.870 -0.146 0.000 1.086 48 L CA 0.672 55.294 54.840 -0.363 0.000 0.760 48 L CB -0.525 41.128 42.059 -0.675 0.000 0.910 48 L HN 0.157 nan 8.230 nan 0.000 0.437 49 N N 0.207 118.877 118.700 -0.049 0.000 2.244 49 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 49 N C 1.750 177.285 175.510 0.042 0.000 1.016 49 N CA 0.873 53.944 53.050 0.035 0.000 0.866 49 N CB -0.037 38.473 38.487 0.039 0.000 0.980 49 N HN 0.278 nan 8.380 nan 0.000 0.430 50 K N 0.951 121.362 120.400 0.019 0.000 2.097 50 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 50 K C 1.737 178.362 176.600 0.042 0.000 1.049 50 K CA 0.903 57.204 56.287 0.024 0.000 0.933 50 K CB 0.033 32.538 32.500 0.009 0.000 0.717 50 K HN 0.164 nan 8.250 nan 0.000 0.442 51 E N 0.634 120.873 120.200 0.065 0.000 2.028 51 E HA -0.044 4.306 4.350 -0.000 0.000 0.190 51 E C -0.043 176.625 176.600 0.113 0.000 0.984 51 E CA 1.154 57.618 56.400 0.106 0.000 0.800 51 E CB 0.366 30.177 29.700 0.184 0.000 0.758 51 E HN 0.049 nan 8.360 nan 0.000 0.448 52 R N 0.077 120.672 120.500 0.157 0.000 2.502 52 R HA 0.391 4.731 4.340 -0.000 0.000 0.298 52 R C -1.042 175.325 176.300 0.111 0.000 1.018 52 R CA -0.452 55.711 56.100 0.105 0.000 0.899 52 R CB 2.087 32.423 30.300 0.061 0.000 1.181 52 R HN -0.041 nan 8.270 nan 0.000 0.444 53 S N 2.119 117.864 115.700 0.074 0.000 2.558 53 S HA -0.035 4.435 4.470 -0.000 0.000 0.293 53 S C 0.437 175.095 174.600 0.097 0.000 1.292 53 S CA 0.031 58.275 58.200 0.074 0.000 1.063 53 S CB 0.005 63.236 63.200 0.053 0.000 0.831 53 S HN 0.834 nan 8.310 nan 0.000 0.499 54 N N -0.284 118.487 118.700 0.118 0.000 2.758 54 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 54 N C 0.426 176.090 175.510 0.258 0.000 1.076 54 N CA 0.856 54.009 53.050 0.172 0.000 0.696 54 N CB -1.492 37.081 38.487 0.143 0.000 0.979 54 N HN 0.828 nan 8.380 nan 0.000 0.550 55 T N -4.435 110.253 114.554 0.222 0.000 3.040 55 T HA 0.629 4.979 4.350 -0.000 0.000 0.266 55 T C 0.206 175.019 174.700 0.188 0.000 1.005 55 T CA 0.279 62.467 62.100 0.147 0.000 0.906 55 T CB 0.867 69.837 68.868 0.169 0.000 1.082 55 T HN 0.429 nan 8.240 nan 0.000 0.531 56 A N 1.324 124.321 122.820 0.294 0.000 2.427 56 A HA 0.808 5.128 4.320 -0.000 0.000 0.298 56 A C -0.569 177.180 177.584 0.276 0.000 1.036 56 A CA -0.719 51.480 52.037 0.271 0.000 0.701 56 A CB 1.815 20.852 19.000 0.062 0.000 1.250 56 A HN 0.953 nan 8.150 nan 0.000 0.412 57 V N -0.216 119.867 119.914 0.282 0.000 3.102 57 V HA 0.929 5.049 4.120 -0.000 0.000 0.312 57 V C -0.635 175.537 176.094 0.130 0.000 1.135 57 V CA -0.824 61.557 62.300 0.134 0.000 1.022 57 V CB 1.461 33.287 31.823 0.005 0.000 1.056 57 V HN 0.781 nan 8.190 nan 0.000 0.436 58 V N 1.461 121.440 119.914 0.108 0.000 2.630 58 V HA 0.768 4.887 4.120 -0.000 0.000 0.305 58 V C -0.076 176.116 176.094 0.163 0.000 1.046 58 V CA 0.165 62.558 62.300 0.155 0.000 0.934 58 V CB 1.611 33.519 31.823 0.142 0.000 1.003 58 V HN 1.510 nan 8.190 nan 0.000 0.451 59 C N 4.300 123.718 119.300 0.196 0.000 2.716 59 C HA 0.581 5.040 4.460 -0.000 0.000 0.366 59 C C -0.881 174.084 174.990 -0.043 0.000 1.073 59 C CA -0.780 58.306 59.018 0.113 0.000 1.260 59 C CB 1.314 29.121 27.740 0.112 0.000 1.755 59 C HN 0.860 nan 8.230 nan 0.000 0.475 60 Q N 2.602 122.283 119.800 -0.199 0.000 2.256 60 Q HA 0.710 5.049 4.340 -0.000 0.000 0.254 60 Q C -0.463 175.422 176.000 -0.193 0.000 0.916 60 Q CA 0.337 55.790 55.803 -0.583 0.000 0.932 60 Q CB 1.822 30.198 28.738 -0.603 0.000 1.207 60 Q HN 1.393 nan 8.270 nan 0.000 0.426 61 A N 3.698 126.448 122.820 -0.116 0.000 2.532 61 A HA 0.279 4.599 4.320 -0.000 0.000 0.296 61 A C -1.451 176.175 177.584 0.069 0.000 1.058 61 A CA -0.792 51.287 52.037 0.070 0.000 0.729 61 A CB 1.284 20.361 19.000 0.128 0.000 1.285 61 A HN 0.687 nan 8.150 nan 0.000 0.396 62 D N 1.818 122.180 120.400 -0.064 0.000 2.348 62 D HA 0.377 5.017 4.640 -0.000 0.000 0.253 62 D C 0.417 176.611 176.300 -0.178 0.000 1.161 62 D CA 0.066 53.864 54.000 -0.336 0.000 0.876 62 D CB 0.736 41.432 40.800 -0.173 0.000 1.160 62 D HN 0.397 nan 8.370 nan 0.000 0.459 63 L N 2.850 123.953 121.223 -0.201 0.000 2.769 63 L HA 0.140 4.480 4.340 -0.000 0.000 0.240 63 L C 0.692 177.526 176.870 -0.061 0.000 1.163 63 L CA -0.178 54.603 54.840 -0.099 0.000 0.962 63 L CB 0.069 42.076 42.059 -0.086 0.000 1.258 63 L HN 0.289 nan 8.230 nan 0.000 0.513 64 T N 0.752 115.264 114.554 -0.069 0.000 2.946 64 T HA -0.057 4.293 4.350 -0.000 0.000 0.311 64 T C 0.447 175.145 174.700 -0.003 0.000 1.063 64 T CA 0.043 62.135 62.100 -0.014 0.000 1.139 64 T CB 0.406 69.275 68.868 0.003 0.000 0.994 64 T HN 0.134 nan 8.240 nan 0.000 0.547 65 N N 1.906 120.613 118.700 0.012 0.000 2.458 65 N HA 0.259 4.999 4.740 -0.000 0.000 0.258 65 N C -0.308 175.210 175.510 0.014 0.000 1.219 65 N CA 0.337 53.395 53.050 0.014 0.000 0.902 65 N CB 0.304 38.800 38.487 0.015 0.000 1.076 65 N HN 0.810 nan 8.380 nan 0.000 0.455 66 S N 1.770 117.478 115.700 0.014 0.000 2.656 66 S HA 0.280 4.749 4.470 -0.000 0.000 0.265 66 S C 0.046 174.655 174.600 0.015 0.000 1.132 66 S CA -0.910 57.298 58.200 0.014 0.000 0.819 66 S CB 0.437 63.644 63.200 0.013 0.000 1.119 66 S HN 0.430 nan 8.310 nan 0.000 0.476 67 N N 0.252 118.960 118.700 0.014 0.000 2.512 67 N HA 0.009 4.749 4.740 -0.000 0.000 0.183 67 N C 1.544 177.062 175.510 0.013 0.000 1.073 67 N CA 1.222 54.281 53.050 0.014 0.000 0.911 67 N CB -0.172 38.322 38.487 0.012 0.000 0.964 67 N HN 0.755 nan 8.380 nan 0.000 0.447 68 V N -2.138 117.783 119.914 0.011 0.000 3.649 68 V HA 0.194 4.314 4.120 -0.000 0.000 0.275 68 V C 1.715 177.813 176.094 0.006 0.000 1.281 68 V CA 0.145 62.450 62.300 0.008 0.000 1.143 68 V CB -0.437 31.391 31.823 0.007 0.000 0.892 68 V HN 0.031 nan 8.190 nan 0.000 0.441 69 L N 1.497 122.725 121.223 0.009 0.000 2.046 69 L HA 0.120 4.460 4.340 -0.000 0.000 0.208 69 L C -0.032 176.842 176.870 0.007 0.000 1.077 69 L CA 2.365 57.209 54.840 0.006 0.000 0.747 69 L CB -1.476 40.590 42.059 0.012 0.000 0.896 69 L HN 0.277 nan 8.230 nan 0.000 0.432 70 P HA -0.173 nan 4.420 nan 0.000 0.215 70 P C 1.538 178.835 177.300 -0.005 0.000 1.153 70 P CA 2.057 65.163 63.100 0.010 0.000 0.853 70 P CB -0.177 31.536 31.700 0.022 0.000 0.788 71 A N -0.756 122.063 122.820 -0.002 0.000 1.898 71 A HA -0.158 4.161 4.320 -0.000 0.000 0.216 71 A C 2.344 179.924 177.584 -0.006 0.000 1.181 71 A CA 2.085 54.118 52.037 -0.006 0.000 0.620 71 A CB -1.525 17.474 19.000 -0.003 0.000 0.819 71 A HN 0.117 nan 8.150 nan 0.000 0.442 72 S N -0.789 114.908 115.700 -0.006 0.000 2.370 72 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 72 S C 1.930 176.520 174.600 -0.016 0.000 1.033 72 S CA 1.504 59.700 58.200 -0.008 0.000 1.011 72 S CB -0.686 62.507 63.200 -0.012 0.000 0.852 72 S HN 0.723 nan 8.310 nan 0.000 0.457 73 C N 1.261 120.547 119.300 -0.025 0.000 2.466 73 C HA 0.009 4.469 4.460 -0.000 0.000 0.278 73 C C 2.686 177.667 174.990 -0.015 0.000 1.288 73 C CA 0.374 59.371 59.018 -0.035 0.000 1.722 73 C CB -1.132 26.582 27.740 -0.042 0.000 2.017 73 C HN 0.676 nan 8.230 nan 0.000 0.488 74 E N 0.890 121.081 120.200 -0.015 0.000 2.085 74 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 74 E C 1.962 178.568 176.600 0.009 0.000 0.994 74 E CA 1.202 57.596 56.400 -0.010 0.000 0.801 74 E CB -0.012 29.673 29.700 -0.024 0.000 0.743 74 E HN 0.543 nan 8.360 nan 0.000 0.453 75 E N 0.316 120.521 120.200 0.009 0.000 2.152 75 E HA -0.132 4.217 4.350 -0.000 0.000 0.192 75 E C 2.201 178.826 176.600 0.041 0.000 0.983 75 E CA 0.577 56.990 56.400 0.021 0.000 0.818 75 E CB -0.121 29.587 29.700 0.014 0.000 0.758 75 E HN 0.458 nan 8.360 nan 0.000 0.467 76 I N 0.991 121.584 120.570 0.037 0.000 2.179 76 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 76 I C 2.214 178.386 176.117 0.091 0.000 1.088 76 I CA 0.788 62.120 61.300 0.053 0.000 1.357 76 I CB -0.225 37.776 38.000 0.001 0.000 1.051 76 I HN 0.067 nan 8.210 nan 0.000 0.409 77 I N 0.726 121.360 120.570 0.107 0.000 2.179 77 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 77 I C 2.300 178.577 176.117 0.266 0.000 1.088 77 I CA 1.587 63.005 61.300 0.197 0.000 1.357 77 I CB -1.722 36.400 38.000 0.204 0.000 1.051 77 I HN 0.329 nan 8.210 nan 0.000 0.409 78 N N 1.215 120.017 118.700 0.169 0.000 2.149 78 N HA -0.195 4.545 4.740 -0.000 0.000 0.188 78 N C 2.051 177.650 175.510 0.148 0.000 1.019 78 N CA 1.854 54.995 53.050 0.152 0.000 0.857 78 N CB -0.111 38.406 38.487 0.049 0.000 0.997 78 N HN 0.445 nan 8.380 nan 0.000 0.426 79 S N -1.287 114.471 115.700 0.096 0.000 2.399 79 S HA -0.151 4.319 4.470 -0.000 0.000 0.231 79 S C 2.530 177.128 174.600 -0.002 0.000 1.022 79 S CA 1.087 59.310 58.200 0.038 0.000 0.983 79 S CB -1.156 62.066 63.200 0.038 0.000 0.803 79 S HN 0.500 nan 8.310 nan 0.000 0.480 80 C N 0.586 119.925 119.300 0.066 0.000 2.432 80 C HA 0.097 4.556 4.460 -0.000 0.000 0.277 80 C C 2.310 177.273 174.990 -0.045 0.000 1.249 80 C CA 0.751 59.791 59.018 0.036 0.000 1.725 80 C CB -1.821 25.955 27.740 0.059 0.000 2.028 80 C HN 0.639 nan 8.230 nan 0.000 0.477 81 F N 0.805 120.767 119.950 0.020 0.000 2.186 81 F HA -0.043 4.484 4.527 -0.001 0.000 0.299 81 F C 2.529 178.307 175.800 -0.037 0.000 1.090 81 F CA 1.474 59.477 58.000 0.005 0.000 1.307 81 F CB -0.476 38.517 39.000 -0.012 0.000 1.019 81 F HN 0.034 nan 8.300 nan 0.000 0.489 82 R N 0.401 120.964 120.500 0.106 0.000 2.081 82 R HA -0.098 4.241 4.340 -0.000 0.000 0.235 82 R C 2.316 178.550 176.300 -0.109 0.000 1.131 82 R CA 1.391 57.493 56.100 0.003 0.000 0.960 82 R CB -1.311 28.981 30.300 -0.013 0.000 0.856 82 R HN 0.276 nan 8.270 nan 0.000 0.436 83 A N -1.335 121.311 122.820 -0.290 0.000 1.898 83 A HA 0.040 4.360 4.320 -0.000 0.000 0.214 83 A C 1.547 178.798 177.584 -0.555 0.000 1.183 83 A CA 0.997 52.661 52.037 -0.621 0.000 0.622 83 A CB -0.204 18.066 19.000 -1.217 0.000 0.824 83 A HN 0.331 nan 8.150 nan 0.000 0.444 84 F N -2.086 117.865 119.950 0.003 0.000 2.767 84 F HA 0.385 4.912 4.527 -0.001 0.000 0.323 84 F C 1.719 177.497 175.800 -0.036 0.000 1.091 84 F CA 0.333 58.320 58.000 -0.022 0.000 1.192 84 F CB 0.751 39.726 39.000 -0.041 0.000 1.056 84 F HN 0.361 nan 8.300 nan 0.000 0.571 85 G N 2.060 110.923 108.800 0.105 0.000 2.162 85 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 85 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 85 G C 0.152 175.094 174.900 0.070 0.000 0.976 85 G CA 0.471 45.643 45.100 0.120 0.000 0.655 85 G HN 0.571 nan 8.290 nan 0.000 0.533 86 R N -2.527 117.851 120.500 -0.205 0.000 2.728 86 R HA 0.699 5.039 4.340 -0.000 0.000 0.274 86 R C -1.278 174.537 176.300 -0.808 0.000 1.030 86 R CA -0.475 55.334 56.100 -0.483 0.000 0.876 86 R CB 0.772 30.988 30.300 -0.141 0.000 1.259 86 R HN 0.781 nan 8.270 nan 0.000 0.468 87 C N 1.716 120.532 119.300 -0.806 0.000 2.679 87 C HA 0.451 4.911 4.460 -0.000 0.000 0.354 87 C C -0.304 174.651 174.990 -0.059 0.000 1.067 87 C CA -0.384 58.391 59.018 -0.405 0.000 1.317 87 C CB 0.741 28.184 27.740 -0.496 0.000 1.843 87 C HN 0.973 nan 8.230 nan 0.000 0.459 88 D N 2.202 122.688 120.400 0.142 0.000 2.324 88 D HA 0.138 4.778 4.640 -0.000 0.000 0.212 88 D C 0.171 176.722 176.300 0.419 0.000 0.984 88 D CA 0.917 55.069 54.000 0.253 0.000 0.885 88 D CB 0.984 41.904 40.800 0.198 0.000 0.996 88 D HN 0.378 nan 8.370 nan 0.000 0.505 89 V N 1.780 121.880 119.914 0.310 0.000 2.709 89 V HA 0.319 4.438 4.120 -0.000 0.000 0.308 89 V C -1.050 175.008 176.094 -0.061 0.000 1.062 89 V CA -0.885 61.446 62.300 0.052 0.000 0.901 89 V CB 2.851 34.621 31.823 -0.088 0.000 1.003 89 V HN -0.023 nan 8.190 nan 0.000 0.425 90 L N 6.206 127.211 121.223 -0.363 0.000 2.333 90 L HA 0.780 5.119 4.340 -0.000 0.000 0.280 90 L C -0.864 175.858 176.870 -0.246 0.000 1.004 90 L CA -0.082 54.568 54.840 -0.317 0.000 0.820 90 L CB 1.894 43.633 42.059 -0.534 0.000 1.247 90 L HN 0.417 nan 8.230 nan 0.000 0.416 91 V N 5.109 124.933 119.914 -0.150 0.000 2.334 91 V HA 0.441 4.561 4.120 -0.000 0.000 0.281 91 V C -0.186 175.856 176.094 -0.087 0.000 1.016 91 V CA -0.676 61.553 62.300 -0.118 0.000 0.832 91 V CB 1.170 32.937 31.823 -0.094 0.000 0.999 91 V HN 0.720 nan 8.190 nan 0.000 0.439 92 N N 3.997 122.644 118.700 -0.090 0.000 2.663 92 N HA 0.120 4.859 4.740 -0.000 0.000 0.250 92 N C 0.705 176.192 175.510 -0.037 0.000 1.129 92 N CA 0.128 53.138 53.050 -0.066 0.000 0.995 92 N CB 0.854 39.299 38.487 -0.071 0.000 1.324 92 N HN 0.785 nan 8.380 nan 0.000 0.512 93 N N 1.286 119.977 118.700 -0.014 0.000 2.510 93 N HA 0.071 4.811 4.740 -0.000 0.000 0.186 93 N C 0.247 175.781 175.510 0.040 0.000 1.051 93 N CA -0.140 52.915 53.050 0.008 0.000 0.877 93 N CB 0.252 38.747 38.487 0.014 0.000 1.183 93 N HN 0.365 nan 8.380 nan 0.000 0.443 94 A N 0.255 123.114 122.820 0.064 0.000 2.565 94 A HA 0.389 4.709 4.320 -0.000 0.000 0.237 94 A C 0.010 177.649 177.584 0.092 0.000 1.053 94 A CA 0.509 52.610 52.037 0.107 0.000 0.755 94 A CB -0.143 18.947 19.000 0.150 0.000 0.980 94 A HN 0.303 nan 8.150 nan 0.000 0.506 95 S N 0.885 116.659 115.700 0.125 0.000 2.584 95 S HA 0.562 5.032 4.470 -0.000 0.000 0.280 95 S C -0.540 174.181 174.600 0.201 0.000 1.162 95 S CA 0.039 58.331 58.200 0.153 0.000 0.951 95 S CB 0.715 64.010 63.200 0.159 0.000 1.108 95 S HN 2.036 nan 8.310 nan 0.000 0.464 96 A N 3.697 126.644 122.820 0.213 0.000 2.354 96 A HA 0.786 5.106 4.320 -0.000 0.000 0.269 96 A C -0.734 177.019 177.584 0.280 0.000 1.109 96 A CA -0.328 51.857 52.037 0.248 0.000 0.800 96 A CB 0.078 19.206 19.000 0.214 0.000 1.045 96 A HN 1.299 nan 8.150 nan 0.000 0.489 97 F N 3.914 123.908 119.950 0.074 0.000 2.831 97 F HA 0.575 5.102 4.527 -0.001 0.000 0.346 97 F C -1.354 174.526 175.800 0.133 0.000 1.224 97 F CA -0.538 57.431 58.000 -0.052 0.000 1.048 97 F CB 1.037 39.933 39.000 -0.174 0.000 1.339 97 F HN 0.744 nan 8.300 nan 0.000 0.514 98 Y N 3.568 123.647 120.300 -0.368 0.000 2.641 98 Y HA 0.749 5.299 4.550 0.000 0.000 0.333 98 Y C -3.310 172.034 175.900 -0.926 0.000 1.174 98 Y CA -3.156 54.634 58.100 -0.518 0.000 1.057 98 Y CB 0.451 38.759 38.460 -0.254 0.000 1.322 98 Y HN 0.203 nan 8.280 nan 0.000 0.457 99 P HA 0.265 nan 4.420 nan 0.000 0.275 99 P C -0.419 176.640 177.300 -0.401 0.000 1.228 99 P CA -0.177 62.232 63.100 -1.151 0.000 0.786 99 P CB 0.956 32.205 31.700 -0.751 0.000 0.927 100 T N -0.728 113.624 114.554 -0.337 0.000 3.317 100 T HA 0.421 4.770 4.350 -0.000 0.000 0.361 100 T C -2.743 171.903 174.700 -0.090 0.000 1.499 100 T CA -2.328 59.698 62.100 -0.124 0.000 1.529 100 T CB -0.299 68.517 68.868 -0.088 0.000 0.997 100 T HN 0.076 nan 8.240 nan 0.000 0.624 101 P HA 0.209 nan 4.420 nan 0.000 0.266 101 P C 0.950 178.239 177.300 -0.019 0.000 1.195 101 P CA -0.447 62.629 63.100 -0.040 0.000 0.768 101 P CB 0.786 32.465 31.700 -0.034 0.000 0.838 102 L N 1.462 122.682 121.223 -0.005 0.000 2.156 102 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 102 L C 1.016 177.885 176.870 -0.001 0.000 1.095 102 L CA 0.904 55.744 54.840 -0.000 0.000 0.770 102 L CB -0.209 41.854 42.059 0.006 0.000 0.914 102 L HN 0.191 nan 8.230 nan 0.000 0.439 114 K N 2.618 122.981 120.400 -0.061 0.000 2.298 114 K HA 0.460 4.780 4.320 -0.000 0.000 0.280 114 K C 0.669 177.264 176.600 -0.008 0.000 1.032 114 K CA 0.138 56.403 56.287 -0.037 0.000 0.958 114 K CB 1.115 33.581 32.500 -0.056 0.000 0.978 114 K HN 0.324 nan 8.250 nan 0.000 0.472 115 T N -1.183 113.373 114.554 0.004 0.000 2.856 115 T HA -0.025 4.325 4.350 -0.000 0.000 0.306 115 T C 1.286 176.002 174.700 0.025 0.000 1.062 115 T CA -0.785 61.322 62.100 0.011 0.000 1.083 115 T CB 1.165 70.040 68.868 0.011 0.000 0.984 115 T HN 0.319 nan 8.240 nan 0.000 0.542 116 V N 1.709 121.636 119.914 0.021 0.000 2.490 116 V HA -0.150 3.970 4.120 -0.000 0.000 0.250 116 V C 2.766 178.878 176.094 0.031 0.000 1.061 116 V CA 2.332 64.649 62.300 0.027 0.000 1.064 116 V CB -0.979 30.854 31.823 0.015 0.000 0.670 116 V HN 1.021 nan 8.190 nan 0.000 0.461 117 E N -0.861 119.354 120.200 0.025 0.000 2.150 117 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 117 E C 1.988 178.610 176.600 0.036 0.000 0.985 117 E CA 1.878 58.292 56.400 0.024 0.000 0.814 117 E CB -1.004 28.706 29.700 0.017 0.000 0.752 117 E HN 0.583 nan 8.360 nan 0.000 0.466 118 T N 1.640 116.221 114.554 0.045 0.000 2.777 118 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 118 T C 1.973 176.736 174.700 0.106 0.000 1.040 118 T CA 1.615 63.753 62.100 0.064 0.000 1.141 118 T CB -0.157 68.744 68.868 0.054 0.000 0.868 118 T HN 0.262 nan 8.240 nan 0.000 0.444 119 Q N 0.377 120.251 119.800 0.124 0.000 2.045 119 Q HA -0.108 4.232 4.340 -0.000 0.000 0.206 119 Q C 2.554 178.602 176.000 0.080 0.000 0.991 119 Q CA 1.402 57.312 55.803 0.177 0.000 0.851 119 Q CB -0.580 28.252 28.738 0.156 0.000 0.911 119 Q HN 0.312 nan 8.270 nan 0.000 0.418 120 V N 1.038 120.981 119.914 0.048 0.000 2.255 120 V HA -0.339 3.781 4.120 -0.000 0.000 0.247 120 V C 2.294 178.404 176.094 0.027 0.000 1.051 120 V CA 1.984 64.298 62.300 0.023 0.000 1.018 120 V CB -1.115 30.717 31.823 0.015 0.000 0.641 120 V HN 0.472 nan 8.190 nan 0.000 0.445 121 A N -0.622 122.222 122.820 0.039 0.000 1.883 121 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 121 A C 2.179 179.791 177.584 0.046 0.000 1.186 121 A CA 2.099 54.158 52.037 0.037 0.000 0.624 121 A CB -0.490 18.533 19.000 0.039 0.000 0.822 121 A HN 0.659 nan 8.150 nan 0.000 0.444 122 E N -0.459 119.788 120.200 0.078 0.000 2.028 122 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 122 E C 2.048 178.688 176.600 0.066 0.000 0.988 122 E CA 1.199 57.661 56.400 0.103 0.000 0.799 122 E CB -0.256 29.571 29.700 0.211 0.000 0.755 122 E HN 0.600 nan 8.360 nan 0.000 0.447 123 L N 0.746 121.980 121.223 0.019 0.000 2.072 123 L HA -0.135 4.205 4.340 -0.000 0.000 0.205 123 L C 2.346 179.225 176.870 0.016 0.000 1.079 123 L CA 0.521 55.354 54.840 -0.012 0.000 0.752 123 L CB -0.162 41.836 42.059 -0.101 0.000 0.906 123 L HN 0.180 nan 8.230 nan 0.000 0.436 124 I N -0.259 120.314 120.570 0.006 0.000 2.406 124 I HA -0.080 4.090 4.170 -0.000 0.000 0.249 124 I C 2.595 178.717 176.117 0.007 0.000 1.122 124 I CA 1.342 62.642 61.300 -0.001 0.000 1.431 124 I CB -1.911 36.084 38.000 -0.009 0.000 1.087 124 I HN 0.216 nan 8.210 nan 0.000 0.424 125 G N 1.517 110.327 108.800 0.016 0.000 2.453 125 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.215 125 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.215 125 G C 1.759 176.670 174.900 0.018 0.000 1.201 125 G CA 1.926 47.036 45.100 0.018 0.000 0.784 125 G HN 0.457 nan 8.290 nan 0.000 0.545 126 T N -0.917 113.654 114.554 0.028 0.000 2.777 126 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 126 T C 2.038 176.758 174.700 0.033 0.000 1.040 126 T CA 1.434 63.554 62.100 0.033 0.000 1.141 126 T CB -0.286 68.623 68.868 0.068 0.000 0.868 126 T HN 0.213 nan 8.240 nan 0.000 0.444 127 N N 1.230 119.952 118.700 0.036 0.000 2.446 127 N HA 0.283 5.023 4.740 -0.000 0.000 0.179 127 N C 1.582 177.087 175.510 -0.008 0.000 1.054 127 N CA 1.052 54.111 53.050 0.015 0.000 0.905 127 N CB 0.259 38.743 38.487 -0.005 0.000 0.973 127 N HN 0.671 nan 8.380 nan 0.000 0.448 128 A N -0.039 122.783 122.820 0.004 0.000 1.786 128 A HA 0.290 4.610 4.320 -0.000 0.000 0.208 128 A C 1.843 179.457 177.584 0.049 0.000 1.787 128 A CA -0.213 51.830 52.037 0.010 0.000 1.125 128 A CB -0.164 18.827 19.000 -0.014 0.000 1.082 128 A HN -0.008 nan 8.150 nan 0.000 0.534 129 I N 0.967 121.563 120.570 0.043 0.000 2.202 129 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 129 I C 2.901 179.102 176.117 0.141 0.000 1.091 129 I CA 1.308 62.662 61.300 0.090 0.000 1.368 129 I CB -0.250 37.778 38.000 0.046 0.000 1.058 129 I HN 0.357 nan 8.210 nan 0.000 0.410 130 A N 1.197 124.055 122.820 0.063 0.000 1.877 130 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 130 A C 0.095 177.687 177.584 0.014 0.000 1.186 130 A CA 1.649 53.700 52.037 0.023 0.000 0.620 130 A CB -1.940 17.044 19.000 -0.026 0.000 0.822 130 A HN 0.246 nan 8.150 nan 0.000 0.443 131 P HA -0.209 nan 4.420 nan 0.000 0.216 131 P C 1.493 178.816 177.300 0.038 0.000 1.154 131 P CA 1.394 64.498 63.100 0.006 0.000 0.865 131 P CB -0.184 31.524 31.700 0.013 0.000 0.789 132 F N 0.037 119.964 119.950 -0.038 0.000 2.102 132 F HA -0.156 4.372 4.527 0.001 0.000 0.298 132 F C 1.931 177.719 175.800 -0.019 0.000 1.105 132 F CA 1.503 59.486 58.000 -0.027 0.000 1.239 132 F CB -0.978 38.009 39.000 -0.022 0.000 0.991 132 F HN -0.255 nan 8.300 nan 0.000 0.474 133 L N -0.102 121.039 121.223 -0.136 0.000 2.056 133 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 133 L C 2.489 179.241 176.870 -0.196 0.000 1.078 133 L CA 1.055 55.753 54.840 -0.237 0.000 0.749 133 L CB -0.776 41.274 42.059 -0.016 0.000 0.901 133 L HN 0.231 nan 8.230 nan 0.000 0.433 134 L N -0.846 120.309 121.223 -0.113 0.000 2.046 134 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 134 L C 2.637 179.474 176.870 -0.056 0.000 1.077 134 L CA 1.462 56.260 54.840 -0.069 0.000 0.747 134 L CB -0.869 41.150 42.059 -0.068 0.000 0.896 134 L HN 0.245 nan 8.230 nan 0.000 0.432 135 T N -0.459 114.021 114.554 -0.123 0.000 2.684 135 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 135 T C 1.952 176.587 174.700 -0.109 0.000 1.036 135 T CA 1.488 63.522 62.100 -0.110 0.000 1.148 135 T CB -0.189 68.602 68.868 -0.129 0.000 0.863 135 T HN 0.208 nan 8.240 nan 0.000 0.436 136 M N 0.974 120.396 119.600 -0.297 0.000 2.073 136 M HA -0.143 4.336 4.480 -0.000 0.000 0.258 136 M C 2.709 178.921 176.300 -0.147 0.000 1.070 136 M CA 1.576 56.699 55.300 -0.294 0.000 1.103 136 M CB -0.506 31.819 32.600 -0.459 0.000 1.321 136 M HN 0.189 nan 8.290 nan 0.000 0.405 137 S N 0.165 115.803 115.700 -0.103 0.000 2.368 137 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 137 S C 1.570 176.183 174.600 0.022 0.000 1.030 137 S CA 1.259 59.432 58.200 -0.045 0.000 0.999 137 S CB -0.523 62.664 63.200 -0.021 0.000 0.844 137 S HN 0.413 nan 8.310 nan 0.000 0.459 138 F N 2.534 122.451 119.950 -0.055 0.000 2.069 138 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 138 F C 2.363 178.145 175.800 -0.029 0.000 1.113 138 F CA 1.394 59.397 58.000 0.004 0.000 1.214 138 F CB -0.708 38.282 39.000 -0.016 0.000 0.978 138 F HN 0.184 nan 8.300 nan 0.000 0.474 139 A N -0.483 122.381 122.820 0.073 0.000 1.902 139 A HA -0.242 4.077 4.320 -0.000 0.000 0.217 139 A C 2.064 179.502 177.584 -0.243 0.000 1.181 139 A CA 1.704 53.670 52.037 -0.118 0.000 0.623 139 A CB -0.999 17.916 19.000 -0.141 0.000 0.818 139 A HN 0.533 nan 8.150 nan 0.000 0.443 140 Q N -0.452 119.233 119.800 -0.192 0.000 2.124 140 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 140 Q C 2.062 177.937 176.000 -0.208 0.000 0.977 140 Q CA 1.404 57.094 55.803 -0.189 0.000 0.850 140 Q CB -0.177 28.471 28.738 -0.149 0.000 0.901 140 Q HN 0.439 nan 8.270 nan 0.000 0.429 141 R N 0.034 120.390 120.500 -0.241 0.000 2.307 141 R HA 0.046 4.386 4.340 -0.000 0.000 0.199 141 R C 0.198 176.336 176.300 -0.270 0.000 1.000 141 R CA 0.256 56.141 56.100 -0.359 0.000 1.023 141 R CB 0.149 30.138 30.300 -0.517 0.000 0.908 141 R HN 0.379 nan 8.270 nan 0.000 0.473 152 S N 2.199 117.907 115.700 0.013 0.000 2.593 152 S HA 0.616 5.085 4.470 -0.000 0.000 0.269 152 S C -0.148 174.473 174.600 0.035 0.000 1.334 152 S CA -0.097 58.115 58.200 0.020 0.000 1.015 152 S CB 0.776 63.993 63.200 0.029 0.000 0.912 152 S HN 0.410 nan 8.310 nan 0.000 0.541 153 N N 1.648 120.377 118.700 0.049 0.000 2.750 153 N HA 0.282 5.022 4.740 -0.000 0.000 0.253 153 N C -1.381 174.191 175.510 0.104 0.000 1.408 153 N CA -0.389 52.698 53.050 0.062 0.000 0.780 153 N CB -0.146 38.370 38.487 0.047 0.000 1.191 153 N HN 0.707 nan 8.380 nan 0.000 0.511 154 L N 1.498 122.796 121.223 0.125 0.000 2.319 154 L HA 0.528 4.868 4.340 -0.000 0.000 0.280 154 L C 0.477 177.446 176.870 0.165 0.000 1.099 154 L CA -0.336 54.631 54.840 0.213 0.000 0.828 154 L CB 0.908 43.116 42.059 0.248 0.000 1.150 154 L HN 0.544 nan 8.230 nan 0.000 0.442 155 S N 3.398 119.170 115.700 0.121 0.000 2.588 155 S HA 0.729 5.199 4.470 -0.000 0.000 0.269 155 S C -1.046 173.421 174.600 -0.222 0.000 1.157 155 S CA -0.912 57.271 58.200 -0.029 0.000 0.824 155 S CB 1.665 64.840 63.200 -0.042 0.000 1.126 155 S HN 0.403 nan 8.310 nan 0.000 0.464 156 I N 1.385 121.806 120.570 -0.250 0.000 2.509 156 I HA 0.602 4.772 4.170 -0.000 0.000 0.293 156 I C -1.136 174.869 176.117 -0.187 0.000 1.020 156 I CA -1.138 59.970 61.300 -0.319 0.000 1.088 156 I CB 2.211 39.997 38.000 -0.356 0.000 1.267 156 I HN 0.506 nan 8.210 nan 0.000 0.430 157 V N 5.267 125.079 119.914 -0.171 0.000 2.444 157 V HA 0.390 4.510 4.120 -0.000 0.000 0.294 157 V C -0.437 175.596 176.094 -0.102 0.000 1.022 157 V CA -0.784 61.447 62.300 -0.115 0.000 0.850 157 V CB 1.625 33.388 31.823 -0.100 0.000 0.992 157 V HN 0.622 nan 8.190 nan 0.000 0.426 158 N N 4.063 122.715 118.700 -0.080 0.000 2.421 158 N HA 0.510 5.249 4.740 -0.000 0.000 0.285 158 N C -0.722 174.755 175.510 -0.055 0.000 1.027 158 N CA -0.442 52.568 53.050 -0.067 0.000 0.918 158 N CB 2.218 40.669 38.487 -0.059 0.000 1.152 158 N HN 0.483 nan 8.380 nan 0.000 0.485 159 L N 2.442 123.636 121.223 -0.048 0.000 2.295 159 L HA 0.248 4.588 4.340 -0.000 0.000 0.288 159 L C 0.345 177.188 176.870 -0.046 0.000 1.079 159 L CA -0.080 54.735 54.840 -0.042 0.000 0.830 159 L CB 0.111 42.150 42.059 -0.033 0.000 1.200 159 L HN 0.541 nan 8.230 nan 0.000 0.438 160 C N 1.430 120.696 119.300 -0.056 0.000 2.269 160 C HA 0.567 5.027 4.460 -0.000 0.000 0.358 160 C C 0.031 174.978 174.990 -0.072 0.000 2.879 160 C CA -0.500 58.472 59.018 -0.077 0.000 1.858 160 C CB 1.213 28.903 27.740 -0.084 0.000 2.419 160 C HN 0.755 nan 8.230 nan 0.000 0.366 161 D N -1.222 119.124 120.400 -0.089 0.000 2.891 161 D HA 0.384 5.024 4.640 -0.000 0.000 0.224 161 D C 0.093 176.350 176.300 -0.071 0.000 1.321 161 D CA -0.168 53.792 54.000 -0.065 0.000 0.929 161 D CB 1.658 42.436 40.800 -0.037 0.000 1.551 161 D HN 0.538 nan 8.370 nan 0.000 0.574 162 A N 3.839 126.628 122.820 -0.052 0.000 2.121 162 A HA -0.049 4.270 4.320 -0.000 0.000 0.218 162 A C 1.518 179.089 177.584 -0.022 0.000 1.154 162 A CA 0.841 52.854 52.037 -0.039 0.000 0.679 162 A CB -0.138 18.845 19.000 -0.028 0.000 0.795 162 A HN 0.572 nan 8.150 nan 0.000 0.458 163 M N -0.585 119.009 119.600 -0.011 0.000 2.475 163 M HA 0.154 4.633 4.480 -0.000 0.000 0.261 163 M C 1.472 177.798 176.300 0.043 0.000 1.177 163 M CA 0.148 55.465 55.300 0.028 0.000 0.979 163 M CB -0.210 32.414 32.600 0.040 0.000 1.482 163 M HN 0.202 nan 8.290 nan 0.000 0.484 164 V N 1.342 121.249 119.914 -0.012 0.000 2.594 164 V HA -0.221 3.898 4.120 -0.000 0.000 0.253 164 V C 1.330 177.501 176.094 0.129 0.000 1.069 164 V CA 1.951 64.233 62.300 -0.030 0.000 1.082 164 V CB -0.150 31.481 31.823 -0.320 0.000 0.680 164 V HN 0.378 nan 8.190 nan 0.000 0.469 165 D N -0.690 119.770 120.400 0.101 0.000 2.350 165 D HA 0.057 4.697 4.640 -0.000 0.000 0.213 165 D C 0.846 177.213 176.300 0.113 0.000 1.031 165 D CA 0.385 54.470 54.000 0.141 0.000 0.861 165 D CB 0.246 41.106 40.800 0.100 0.000 0.926 165 D HN 0.530 nan 8.370 nan 0.000 0.520 166 Q N 0.925 120.789 119.800 0.106 0.000 2.928 166 Q HA 0.221 4.560 4.340 -0.000 0.000 0.353 166 Q C -2.454 173.622 176.000 0.127 0.000 0.870 166 Q CA -1.297 54.571 55.803 0.107 0.000 0.963 166 Q CB 2.073 30.870 28.738 0.098 0.000 1.419 166 Q HN 0.072 nan 8.270 nan 0.000 0.396 167 P HA 0.089 nan 4.420 nan 0.000 0.274 167 P C -0.236 177.164 177.300 0.165 0.000 1.237 167 P CA -0.397 62.800 63.100 0.163 0.000 0.793 167 P CB 0.923 32.736 31.700 0.188 0.000 0.977 168 C N 2.351 121.731 119.300 0.133 0.000 2.642 168 C HA 0.131 4.590 4.460 -0.000 0.000 0.420 168 C C 1.228 176.383 174.990 0.274 0.000 1.349 168 C CA -0.281 58.805 59.018 0.113 0.000 1.821 168 C CB -1.269 26.287 27.740 -0.306 0.000 2.637 168 C HN 0.589 nan 8.230 nan 0.000 0.605 169 M N 4.062 123.825 119.600 0.270 0.000 2.260 169 M HA 0.344 4.823 4.480 -0.000 0.000 0.348 169 M C 0.973 177.471 176.300 0.330 0.000 1.342 169 M CA 1.119 56.569 55.300 0.249 0.000 1.040 169 M CB -0.614 32.095 32.600 0.181 0.000 1.810 169 M HN 1.234 nan 8.290 nan 0.000 0.453 170 A N 4.233 127.179 122.820 0.211 0.000 2.945 170 A HA -0.216 4.104 4.320 -0.000 0.000 0.251 170 A C 0.145 177.726 177.584 -0.005 0.000 1.355 170 A CA 1.211 53.301 52.037 0.088 0.000 0.905 170 A CB -2.711 16.297 19.000 0.012 0.000 1.104 170 A HN 0.792 nan 8.150 nan 0.000 0.733 171 F N 0.853 120.829 119.950 0.044 0.000 2.963 171 F HA 0.248 4.774 4.527 -0.002 0.000 0.321 171 F C 1.825 177.686 175.800 0.103 0.000 1.234 171 F CA 0.552 58.584 58.000 0.053 0.000 1.296 171 F CB 0.269 39.326 39.000 0.095 0.000 0.981 171 F HN 0.414 nan 8.300 nan 0.000 0.507 172 S N -0.594 115.197 115.700 0.151 0.000 2.356 172 S HA -0.191 4.279 4.470 -0.000 0.000 0.223 172 S C 1.988 176.640 174.600 0.087 0.000 1.032 172 S CA 1.070 59.337 58.200 0.112 0.000 1.005 172 S CB -0.531 62.703 63.200 0.056 0.000 0.867 172 S HN 0.484 nan 8.310 nan 0.000 0.449 173 L N -0.215 121.038 121.223 0.049 0.000 2.046 173 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 173 L C 2.687 179.592 176.870 0.059 0.000 1.077 173 L CA 1.942 56.795 54.840 0.022 0.000 0.747 173 L CB -0.759 41.285 42.059 -0.026 0.000 0.896 173 L HN 0.357 nan 8.230 nan 0.000 0.432 174 Y N 0.963 121.269 120.300 0.010 0.000 2.128 174 Y HA -0.341 4.209 4.550 0.000 0.000 0.284 174 Y C 2.505 178.484 175.900 0.132 0.000 1.154 174 Y CA 2.125 60.283 58.100 0.097 0.000 1.149 174 Y CB -0.537 38.080 38.460 0.260 0.000 0.976 174 Y HN 0.212 nan 8.280 nan 0.000 0.505 175 N N -0.291 118.445 118.700 0.060 0.000 2.120 175 N HA -0.214 4.526 4.740 -0.000 0.000 0.188 175 N C 1.871 177.393 175.510 0.021 0.000 1.024 175 N CA 1.684 54.733 53.050 -0.000 0.000 0.852 175 N CB -0.181 38.415 38.487 0.181 0.000 1.003 175 N HN 0.460 nan 8.380 nan 0.000 0.424 176 M N 0.230 119.843 119.600 0.020 0.000 2.080 176 M HA -0.105 4.375 4.480 -0.000 0.000 0.260 176 M C 2.360 178.653 176.300 -0.012 0.000 1.068 176 M CA 1.777 57.082 55.300 0.009 0.000 1.109 176 M CB -0.603 31.991 32.600 -0.010 0.000 1.342 176 M HN 0.219 nan 8.290 nan 0.000 0.405 177 G N 0.556 109.316 108.800 -0.068 0.000 2.446 177 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.217 177 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.217 177 G C 1.663 176.484 174.900 -0.131 0.000 1.168 177 G CA 0.871 45.917 45.100 -0.090 0.000 0.771 177 G HN 0.245 nan 8.290 nan 0.000 0.551 178 K N 0.108 120.351 120.400 -0.261 0.000 2.097 178 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 178 K C 2.094 178.588 176.600 -0.176 0.000 1.050 178 K CA 0.752 56.877 56.287 -0.270 0.000 0.938 178 K CB -0.643 31.590 32.500 -0.446 0.000 0.718 178 K HN 0.436 nan 8.250 nan 0.000 0.442 179 H N 0.448 119.440 119.070 -0.131 0.000 2.353 179 H HA -0.051 4.505 4.556 0.001 0.000 0.300 179 H C 1.903 177.192 175.328 -0.065 0.000 1.090 179 H CA 1.606 57.607 56.048 -0.078 0.000 1.327 179 H CB 0.153 29.879 29.762 -0.060 0.000 1.383 179 H HN 0.197 nan 8.280 nan 0.000 0.508 180 A N 0.944 123.793 122.820 0.049 0.000 1.933 180 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 180 A C 2.462 180.039 177.584 -0.012 0.000 1.175 180 A CA 1.055 53.096 52.037 0.006 0.000 0.628 180 A CB -0.650 18.340 19.000 -0.018 0.000 0.814 180 A HN 0.270 nan 8.150 nan 0.000 0.444 181 L N -0.053 121.149 121.223 -0.034 0.000 2.083 181 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 181 L C 2.429 179.275 176.870 -0.040 0.000 1.083 181 L CA 1.696 56.513 54.840 -0.038 0.000 0.752 181 L CB -0.550 41.472 42.059 -0.062 0.000 0.899 181 L HN 0.181 nan 8.230 nan 0.000 0.433 182 V N -0.196 119.683 119.914 -0.059 0.000 2.287 182 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 182 V C 2.603 178.686 176.094 -0.017 0.000 1.053 182 V CA 1.868 64.136 62.300 -0.053 0.000 1.027 182 V CB -1.671 30.099 31.823 -0.087 0.000 0.646 182 V HN 0.603 nan 8.190 nan 0.000 0.447 183 G N -0.233 108.567 108.800 0.000 0.000 2.418 183 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 183 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 183 G C 1.587 176.496 174.900 0.014 0.000 1.158 183 G CA 1.156 46.262 45.100 0.010 0.000 0.771 183 G HN 0.440 nan 8.290 nan 0.000 0.545 184 L N 1.079 122.313 121.223 0.019 0.000 2.017 184 L HA -0.029 4.310 4.340 -0.000 0.000 0.208 184 L C 2.911 179.799 176.870 0.030 0.000 1.073 184 L CA 2.684 57.552 54.840 0.048 0.000 0.745 184 L CB -1.085 41.015 42.059 0.068 0.000 0.894 184 L HN 0.195 nan 8.230 nan 0.000 0.432 185 T N -0.523 114.033 114.554 0.004 0.000 2.665 185 T HA -0.264 4.086 4.350 -0.000 0.000 0.268 185 T C 1.811 176.509 174.700 -0.003 0.000 1.035 185 T CA 2.064 64.157 62.100 -0.011 0.000 1.151 185 T CB -0.268 68.585 68.868 -0.025 0.000 0.862 185 T HN 0.511 nan 8.240 nan 0.000 0.438 186 Q N 0.522 120.323 119.800 0.002 0.000 2.016 186 Q HA -0.032 4.308 4.340 -0.000 0.000 0.200 186 Q C 2.837 178.846 176.000 0.015 0.000 0.978 186 Q CA 1.436 57.242 55.803 0.005 0.000 0.833 186 Q CB -0.221 28.520 28.738 0.006 0.000 0.895 186 Q HN 0.367 nan 8.270 nan 0.000 0.427 187 S N 0.717 116.433 115.700 0.026 0.000 2.368 187 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 187 S C 2.031 176.662 174.600 0.051 0.000 1.030 187 S CA 1.094 59.318 58.200 0.040 0.000 0.999 187 S CB -0.257 62.974 63.200 0.051 0.000 0.844 187 S HN 0.489 nan 8.310 nan 0.000 0.459 188 A N 1.281 124.131 122.820 0.051 0.000 1.968 188 A HA 0.257 4.576 4.320 -0.000 0.000 0.217 188 A C 2.307 179.914 177.584 0.037 0.000 1.169 188 A CA 1.447 53.513 52.037 0.048 0.000 0.638 188 A CB -0.919 18.101 19.000 0.032 0.000 0.812 188 A HN 0.488 nan 8.150 nan 0.000 0.446 189 A N -0.106 122.726 122.820 0.019 0.000 1.877 189 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 189 A C 2.189 179.784 177.584 0.018 0.000 1.186 189 A CA 1.503 53.545 52.037 0.009 0.000 0.620 189 A CB -0.654 18.340 19.000 -0.011 0.000 0.822 189 A HN 0.495 nan 8.150 nan 0.000 0.443 190 L N -0.740 120.495 121.223 0.020 0.000 2.012 190 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 190 L C 2.580 179.477 176.870 0.045 0.000 1.073 190 L CA 2.522 57.375 54.840 0.021 0.000 0.748 190 L CB -0.421 41.651 42.059 0.022 0.000 0.891 190 L HN 0.658 nan 8.230 nan 0.000 0.431 191 E N -0.387 119.855 120.200 0.069 0.000 2.158 191 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 191 E C 2.143 178.856 176.600 0.189 0.000 0.982 191 E CA 0.549 57.014 56.400 0.109 0.000 0.823 191 E CB 0.129 29.891 29.700 0.103 0.000 0.766 191 E HN 0.529 nan 8.360 nan 0.000 0.468 192 L N -0.088 121.236 121.223 0.169 0.000 2.567 192 L HA 0.222 4.562 4.340 -0.000 0.000 0.225 192 L C 2.297 179.312 176.870 0.242 0.000 1.119 192 L CA 0.230 55.229 54.840 0.264 0.000 0.871 192 L CB 0.029 42.172 42.059 0.139 0.000 1.036 192 L HN 0.122 nan 8.230 nan 0.000 0.459 193 A N 1.507 124.399 122.820 0.120 0.000 1.917 193 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 193 A C -0.036 177.566 177.584 0.029 0.000 1.182 193 A CA 1.681 53.749 52.037 0.051 0.000 0.633 193 A CB -1.684 17.315 19.000 -0.002 0.000 0.819 193 A HN 0.277 nan 8.150 nan 0.000 0.448 194 P HA -0.130 nan 4.420 nan 0.000 0.221 194 P C 0.341 177.500 177.300 -0.236 0.000 1.145 194 P CA 1.008 64.006 63.100 -0.170 0.000 0.795 194 P CB -0.172 31.341 31.700 -0.311 0.000 0.775 195 Y N -1.958 118.350 120.300 0.014 0.000 2.466 195 Y HA 0.351 4.900 4.550 -0.001 0.000 0.272 195 Y C 1.892 177.808 175.900 0.027 0.000 1.169 195 Y CA 0.399 58.511 58.100 0.019 0.000 1.285 195 Y CB -0.503 37.972 38.460 0.025 0.000 1.078 195 Y HN -0.033 nan 8.280 nan 0.000 0.523 196 G N 1.020 109.901 108.800 0.135 0.000 2.148 196 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.254 196 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.254 196 G C 0.034 175.003 174.900 0.116 0.000 0.981 196 G CA 0.082 45.239 45.100 0.095 0.000 0.670 196 G HN 0.353 nan 8.290 nan 0.000 0.528 197 I N 1.299 121.964 120.570 0.158 0.000 2.312 197 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 197 I C 1.040 177.209 176.117 0.086 0.000 1.031 197 I CA -0.594 60.802 61.300 0.160 0.000 1.293 197 I CB 0.683 38.819 38.000 0.228 0.000 1.403 197 I HN 0.037 nan 8.210 nan 0.000 0.484 198 R N 4.927 125.453 120.500 0.043 0.000 2.459 198 R HA 0.653 4.993 4.340 -0.000 0.000 0.281 198 R C -1.003 175.278 176.300 -0.031 0.000 1.050 198 R CA -0.655 55.440 56.100 -0.007 0.000 1.055 198 R CB 1.682 31.964 30.300 -0.031 0.000 1.045 198 R HN 0.351 nan 8.270 nan 0.000 0.495 199 V N 3.325 123.216 119.914 -0.040 0.000 2.482 199 V HA 0.357 4.477 4.120 -0.000 0.000 0.295 199 V C -0.551 175.513 176.094 -0.051 0.000 1.026 199 V CA -0.905 61.362 62.300 -0.056 0.000 0.856 199 V CB 1.436 33.234 31.823 -0.042 0.000 1.001 199 V HN 0.793 nan 8.190 nan 0.000 0.424 200 N N 2.103 120.767 118.700 -0.061 0.000 2.761 200 N HA 0.794 5.534 4.740 -0.000 0.000 0.283 200 N C -0.312 175.170 175.510 -0.046 0.000 1.377 200 N CA -0.365 52.658 53.050 -0.045 0.000 0.791 200 N CB 2.834 41.296 38.487 -0.041 0.000 1.540 200 N HN 0.803 nan 8.380 nan 0.000 0.539 201 G N -0.622 108.160 108.800 -0.030 0.000 2.619 201 G HA2 0.597 4.557 3.960 -0.000 0.000 0.296 201 G HA3 0.597 4.557 3.960 -0.000 0.000 0.296 201 G C -1.500 173.389 174.900 -0.018 0.000 1.334 201 G CA -0.312 44.768 45.100 -0.033 0.000 0.934 201 G HN 0.251 nan 8.290 nan 0.000 0.476 202 V N 0.415 120.314 119.914 -0.025 0.000 2.531 202 V HA 0.709 4.829 4.120 -0.000 0.000 0.301 202 V C 0.046 176.120 176.094 -0.032 0.000 1.034 202 V CA -0.681 61.609 62.300 -0.017 0.000 0.865 202 V CB 1.586 33.402 31.823 -0.012 0.000 0.995 202 V HN 1.192 nan 8.190 nan 0.000 0.424 203 A N 7.423 130.224 122.820 -0.032 0.000 2.399 203 A HA 0.839 5.159 4.320 -0.000 0.000 0.327 203 A C -2.795 174.762 177.584 -0.046 0.000 1.367 203 A CA -1.633 50.377 52.037 -0.045 0.000 0.842 203 A CB 0.668 19.638 19.000 -0.049 0.000 1.142 203 A HN 0.585 nan 8.150 nan 0.000 0.495 204 P HA 0.303 nan 4.420 nan 0.000 0.274 204 P C 1.004 178.259 177.300 -0.075 0.000 1.237 204 P CA 0.169 63.229 63.100 -0.067 0.000 0.793 204 P CB 1.262 32.909 31.700 -0.088 0.000 0.977 205 G N 0.381 109.137 108.800 -0.073 0.000 2.726 205 G HA2 0.259 4.218 3.960 -0.000 0.000 0.221 205 G HA3 0.259 4.218 3.960 -0.000 0.000 0.221 205 G C -0.269 174.542 174.900 -0.148 0.000 1.327 205 G CA 0.273 45.326 45.100 -0.079 0.000 0.884 205 G HN 0.538 nan 8.290 nan 0.000 0.581 206 V N -1.211 118.627 119.914 -0.126 0.000 2.409 206 V HA 0.761 4.881 4.120 -0.000 0.000 0.290 206 V C -0.141 175.881 176.094 -0.121 0.000 1.017 206 V CA -0.343 61.849 62.300 -0.181 0.000 0.841 206 V CB 0.873 32.574 31.823 -0.204 0.000 1.003 206 V HN 0.349 nan 8.190 nan 0.000 0.426 207 S N 4.711 120.327 115.700 -0.140 0.000 3.006 207 S HA 0.616 5.086 4.470 -0.000 0.000 0.225 207 S C 0.325 174.867 174.600 -0.097 0.000 1.097 207 S CA -0.804 57.337 58.200 -0.098 0.000 1.260 207 S CB 0.458 63.602 63.200 -0.093 0.000 1.085 207 S HN 0.830 nan 8.310 nan 0.000 0.568 208 L N 2.554 123.729 121.223 -0.080 0.000 2.660 208 L HA 0.053 4.393 4.340 -0.000 0.000 0.272 208 L C -0.299 176.515 176.870 -0.094 0.000 1.194 208 L CA -0.055 54.745 54.840 -0.067 0.000 0.945 208 L CB -0.490 41.539 42.059 -0.050 0.000 1.212 208 L HN 0.466 nan 8.230 nan 0.000 0.490 209 L N 6.228 127.403 121.223 -0.081 0.000 2.452 209 L HA 0.205 4.545 4.340 -0.000 0.000 0.267 209 L C -1.793 175.039 176.870 -0.063 0.000 1.188 209 L CA -1.758 53.019 54.840 -0.105 0.000 0.821 209 L CB 0.117 42.131 42.059 -0.075 0.000 1.102 209 L HN 0.383 nan 8.230 nan 0.000 0.470 210 P HA -0.106 nan 4.420 nan 0.000 0.260 210 P C 0.806 178.121 177.300 0.026 0.000 1.172 210 P CA 0.039 63.149 63.100 0.018 0.000 0.760 210 P CB 0.418 32.176 31.700 0.098 0.000 0.773 211 V N 1.967 121.896 119.914 0.025 0.000 2.720 211 V HA -0.222 3.898 4.120 -0.000 0.000 0.256 211 V C 1.748 177.861 176.094 0.032 0.000 1.082 211 V CA 1.965 64.279 62.300 0.023 0.000 1.101 211 V CB -1.734 30.099 31.823 0.017 0.000 0.693 211 V HN 0.499 nan 8.190 nan 0.000 0.479 212 A N -0.320 122.526 122.820 0.044 0.000 2.119 212 A HA 0.272 4.591 4.320 -0.000 0.000 0.216 212 A C 1.453 179.068 177.584 0.052 0.000 1.152 212 A CA 0.699 52.764 52.037 0.045 0.000 0.708 212 A CB -0.369 18.661 19.000 0.050 0.000 0.805 212 A HN 0.644 nan 8.150 nan 0.000 0.460 213 M N 1.172 120.808 119.600 0.060 0.000 2.219 213 M HA 0.357 4.837 4.480 -0.000 0.000 0.353 213 M C 0.668 177.006 176.300 0.063 0.000 1.304 213 M CA -0.074 55.270 55.300 0.072 0.000 1.115 213 M CB 0.495 33.143 32.600 0.080 0.000 1.664 213 M HN 0.290 nan 8.290 nan 0.000 0.459 214 G N 2.993 111.833 108.800 0.066 0.000 2.491 214 G HA2 0.011 3.971 3.960 -0.000 0.000 0.238 214 G HA3 0.011 3.971 3.960 -0.000 0.000 0.238 214 G C 0.371 175.308 174.900 0.062 0.000 1.277 214 G CA -0.394 44.739 45.100 0.055 0.000 0.851 214 G HN 0.960 nan 8.290 nan 0.000 0.573 215 E N 0.206 120.434 120.200 0.048 0.000 2.171 215 E HA -0.169 4.180 4.350 -0.000 0.000 0.197 215 E C 2.144 178.776 176.600 0.053 0.000 0.997 215 E CA 1.456 57.885 56.400 0.047 0.000 0.810 215 E CB 0.045 29.765 29.700 0.033 0.000 0.738 215 E HN 0.684 nan 8.360 nan 0.000 0.467 216 E N 0.181 120.409 120.200 0.048 0.000 2.072 216 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 216 E C 1.951 178.586 176.600 0.059 0.000 0.985 216 E CA 1.208 57.634 56.400 0.043 0.000 0.801 216 E CB -0.037 29.682 29.700 0.032 0.000 0.750 216 E HN 0.424 nan 8.360 nan 0.000 0.452 217 E N 0.455 120.707 120.200 0.085 0.000 2.106 217 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 217 E C 2.027 178.762 176.600 0.224 0.000 0.984 217 E CA 0.820 57.302 56.400 0.136 0.000 0.806 217 E CB 0.153 29.951 29.700 0.163 0.000 0.750 217 E HN 0.099 nan 8.360 nan 0.000 0.458 218 K N 0.472 120.982 120.400 0.182 0.000 2.063 218 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 218 K C 1.819 178.526 176.600 0.178 0.000 1.048 218 K CA 1.645 58.045 56.287 0.188 0.000 0.928 218 K CB -0.072 32.489 32.500 0.101 0.000 0.713 218 K HN 0.148 nan 8.250 nan 0.000 0.442 219 D N 0.675 121.140 120.400 0.108 0.000 2.144 219 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 219 D C 1.700 178.032 176.300 0.053 0.000 0.984 219 D CA 1.055 55.098 54.000 0.071 0.000 0.834 219 D CB 0.011 40.836 40.800 0.040 0.000 0.955 219 D HN 0.174 nan 8.370 nan 0.000 0.465 220 K N -0.367 120.049 120.400 0.027 0.000 2.063 220 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 220 K C 2.212 178.730 176.600 -0.135 0.000 1.048 220 K CA 1.000 57.234 56.287 -0.089 0.000 0.928 220 K CB -0.231 32.167 32.500 -0.169 0.000 0.713 220 K HN 0.288 nan 8.250 nan 0.000 0.442 221 W N 1.107 122.405 121.300 -0.003 0.000 2.409 221 W HA -0.022 4.637 4.660 -0.002 0.000 0.299 221 W C 2.427 178.937 176.519 -0.014 0.000 1.203 221 W CA 0.522 57.862 57.345 -0.009 0.000 1.298 221 W CB -0.082 29.372 29.460 -0.010 0.000 1.127 221 W HN 0.005 nan 8.180 nan 0.000 0.528 222 R N 0.230 120.855 120.500 0.209 0.000 2.073 222 R HA -0.115 4.224 4.340 -0.000 0.000 0.234 222 R C 2.110 178.449 176.300 0.065 0.000 1.134 222 R CA 1.478 57.646 56.100 0.115 0.000 0.952 222 R CB -0.512 29.835 30.300 0.079 0.000 0.850 222 R HN 0.119 nan 8.270 nan 0.000 0.433 223 R N 0.737 121.258 120.500 0.036 0.000 2.200 223 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 223 R C 1.791 178.085 176.300 -0.011 0.000 1.127 223 R CA 1.276 57.376 56.100 0.001 0.000 0.989 223 R CB -0.045 30.242 30.300 -0.022 0.000 0.869 223 R HN 0.246 nan 8.270 nan 0.000 0.459 224 K N 0.024 120.423 120.400 -0.003 0.000 2.296 224 K HA 0.045 4.365 4.320 -0.000 0.000 0.200 224 K C 0.368 176.977 176.600 0.016 0.000 1.048 224 K CA 0.360 56.640 56.287 -0.012 0.000 0.966 224 K CB 0.397 32.886 32.500 -0.018 0.000 0.754 224 K HN -0.078 nan 8.250 nan 0.000 0.466 225 V N 3.622 123.561 119.914 0.042 0.000 2.439 225 V HA 0.022 4.142 4.120 -0.000 0.000 0.271 225 V C -1.676 174.424 176.094 0.009 0.000 1.040 225 V CA -1.089 61.232 62.300 0.035 0.000 1.002 225 V CB 0.952 32.802 31.823 0.044 0.000 1.000 225 V HN 0.045 nan 8.190 nan 0.000 0.477 226 P HA -0.102 nan 4.420 nan 0.000 0.215 226 P C 0.594 177.890 177.300 -0.006 0.000 1.153 226 P CA 0.572 63.666 63.100 -0.011 0.000 0.853 226 P CB 0.190 31.881 31.700 -0.016 0.000 0.788 227 L N -0.122 121.099 121.223 -0.004 0.000 2.404 227 L HA 0.434 4.774 4.340 -0.000 0.000 0.277 227 L C 1.111 177.980 176.870 -0.002 0.000 1.184 227 L CA 0.455 55.293 54.840 -0.005 0.000 1.013 227 L CB -1.262 40.793 42.059 -0.007 0.000 1.318 227 L HN 0.308 nan 8.230 nan 0.000 0.435 228 G N 2.628 111.427 108.800 -0.002 0.000 2.175 228 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 228 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 228 G C 0.450 175.353 174.900 0.005 0.000 0.982 228 G CA -0.123 44.977 45.100 0.000 0.000 0.641 228 G HN 0.572 nan 8.290 nan 0.000 0.527 229 R N -1.115 119.389 120.500 0.007 0.000 3.322 229 R HA -0.219 4.121 4.340 -0.000 0.000 0.253 229 R C 0.623 176.936 176.300 0.022 0.000 0.987 229 R CA 2.054 58.163 56.100 0.014 0.000 0.666 229 R CB -2.751 27.554 30.300 0.008 0.000 1.072 229 R HN 1.432 nan 8.270 nan 0.000 0.447 230 R N -1.791 118.723 120.500 0.023 0.000 2.710 230 R HA 0.549 4.889 4.340 -0.000 0.000 0.270 230 R C -1.032 175.281 176.300 0.021 0.000 1.021 230 R CA -1.234 54.880 56.100 0.023 0.000 0.889 230 R CB 1.233 31.540 30.300 0.012 0.000 1.243 230 R HN -0.048 nan 8.270 nan 0.000 0.464 231 E N 1.020 121.229 120.200 0.016 0.000 2.392 231 E HA 0.399 4.748 4.350 -0.000 0.000 0.259 231 E C -0.141 176.451 176.600 -0.013 0.000 1.108 231 E CA -0.296 56.103 56.400 -0.002 0.000 0.916 231 E CB 0.608 30.300 29.700 -0.014 0.000 0.989 231 E HN 0.670 nan 8.360 nan 0.000 0.432 232 A N 1.674 124.479 122.820 -0.025 0.000 2.445 232 A HA 0.332 4.651 4.320 -0.000 0.000 0.242 232 A C 0.313 177.881 177.584 -0.027 0.000 1.075 232 A CA -0.345 51.676 52.037 -0.026 0.000 0.777 232 A CB -0.009 18.971 19.000 -0.034 0.000 1.013 232 A HN 0.647 nan 8.150 nan 0.000 0.493 233 S N 1.399 117.087 115.700 -0.021 0.000 2.593 233 S HA 0.429 4.899 4.470 -0.000 0.000 0.269 233 S C 1.265 175.851 174.600 -0.023 0.000 1.334 233 S CA -0.127 58.062 58.200 -0.020 0.000 1.015 233 S CB 1.129 64.321 63.200 -0.013 0.000 0.912 233 S HN 1.639 nan 8.310 nan 0.000 0.541 234 A N 1.312 124.118 122.820 -0.023 0.000 1.978 234 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 234 A C 1.969 179.543 177.584 -0.017 0.000 1.170 234 A CA 1.765 53.788 52.037 -0.023 0.000 0.636 234 A CB -1.077 17.911 19.000 -0.020 0.000 0.810 234 A HN 0.889 nan 8.150 nan 0.000 0.448 235 E N 0.068 120.261 120.200 -0.011 0.000 2.110 235 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 235 E C 2.167 178.763 176.600 -0.006 0.000 0.988 235 E CA 1.519 57.915 56.400 -0.006 0.000 0.804 235 E CB -0.332 29.366 29.700 -0.003 0.000 0.745 235 E HN 0.772 nan 8.360 nan 0.000 0.458 236 Q N -0.224 119.570 119.800 -0.011 0.000 2.084 236 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 236 Q C 1.957 177.949 176.000 -0.014 0.000 0.978 236 Q CA 0.925 56.720 55.803 -0.013 0.000 0.844 236 Q CB -0.061 28.666 28.738 -0.017 0.000 0.898 236 Q HN 0.277 nan 8.270 nan 0.000 0.426 237 I N 0.716 121.275 120.570 -0.018 0.000 2.179 237 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 237 I C 2.373 178.484 176.117 -0.010 0.000 1.088 237 I CA 1.338 62.626 61.300 -0.020 0.000 1.357 237 I CB -1.598 36.384 38.000 -0.031 0.000 1.051 237 I HN 0.124 nan 8.210 nan 0.000 0.409 238 A N 0.662 123.476 122.820 -0.010 0.000 1.940 238 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 238 A C 2.000 179.589 177.584 0.009 0.000 1.176 238 A CA 1.931 53.964 52.037 -0.006 0.000 0.631 238 A CB -0.647 18.349 19.000 -0.006 0.000 0.814 238 A HN 0.359 nan 8.150 nan 0.000 0.446 239 D N 0.103 120.511 120.400 0.014 0.000 2.133 239 D HA -0.137 4.503 4.640 -0.000 0.000 0.195 239 D C 2.220 178.558 176.300 0.063 0.000 0.997 239 D CA 1.710 55.728 54.000 0.030 0.000 0.840 239 D CB -0.391 40.416 40.800 0.012 0.000 0.947 239 D HN 0.448 nan 8.370 nan 0.000 0.452 240 A N 0.387 123.238 122.820 0.050 0.000 1.930 240 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 240 A C 2.555 180.209 177.584 0.118 0.000 1.175 240 A CA 1.012 53.105 52.037 0.094 0.000 0.627 240 A CB -0.599 18.430 19.000 0.049 0.000 0.815 240 A HN 0.144 nan 8.150 nan 0.000 0.443 241 V N 0.654 120.596 119.914 0.046 0.000 2.295 241 V HA -0.252 3.867 4.120 -0.000 0.000 0.246 241 V C 2.431 178.525 176.094 0.000 0.000 1.049 241 V CA 1.778 64.080 62.300 0.004 0.000 1.024 241 V CB -0.684 31.119 31.823 -0.033 0.000 0.648 241 V HN 0.504 nan 8.190 nan 0.000 0.447 242 I N -0.314 120.270 120.570 0.023 0.000 2.208 242 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 242 I C 2.347 178.509 176.117 0.074 0.000 1.097 242 I CA 1.794 63.111 61.300 0.029 0.000 1.363 242 I CB -1.311 36.719 38.000 0.049 0.000 1.051 242 I HN 0.385 nan 8.210 nan 0.000 0.413 243 F N 1.821 121.766 119.950 -0.008 0.000 2.069 243 F HA -0.225 4.301 4.527 -0.001 0.000 0.298 243 F C 2.394 178.196 175.800 0.004 0.000 1.113 243 F CA 1.708 59.709 58.000 0.002 0.000 1.214 243 F CB -0.647 38.353 39.000 -0.000 0.000 0.978 243 F HN -0.064 nan 8.300 nan 0.000 0.474 244 L N 0.180 121.276 121.223 -0.212 0.000 2.079 244 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 244 L C 2.523 179.254 176.870 -0.233 0.000 1.081 244 L CA 1.408 56.070 54.840 -0.296 0.000 0.752 244 L CB -0.873 41.132 42.059 -0.089 0.000 0.896 244 L HN 0.321 nan 8.230 nan 0.000 0.433 245 V N -3.484 116.343 119.914 -0.146 0.000 2.871 245 V HA -0.012 4.108 4.120 -0.000 0.000 0.256 245 V C 1.558 177.623 176.094 -0.049 0.000 1.082 245 V CA 0.547 62.792 62.300 -0.091 0.000 1.105 245 V CB -0.784 30.974 31.823 -0.107 0.000 0.713 245 V HN 0.435 nan 8.190 nan 0.000 0.473 246 S N 0.884 116.528 115.700 -0.092 0.000 2.608 246 S HA 0.457 4.927 4.470 -0.000 0.000 0.261 246 S C 1.478 176.030 174.600 -0.080 0.000 1.314 246 S CA 0.174 58.346 58.200 -0.045 0.000 0.992 246 S CB 0.880 64.066 63.200 -0.023 0.000 0.935 246 S HN 0.692 nan 8.310 nan 0.000 0.564 247 G N 0.348 109.132 108.800 -0.027 0.000 2.535 247 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.218 247 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.218 247 G C 1.162 176.044 174.900 -0.030 0.000 1.122 247 G CA 0.505 45.592 45.100 -0.021 0.000 0.769 247 G HN 0.708 nan 8.290 nan 0.000 0.549 248 S N 0.052 115.726 115.700 -0.044 0.000 2.607 248 S HA 0.283 4.753 4.470 -0.000 0.000 0.224 248 S C 1.712 176.233 174.600 -0.131 0.000 0.969 248 S CA 0.589 58.791 58.200 0.004 0.000 0.927 248 S CB 0.173 63.478 63.200 0.175 0.000 0.772 248 S HN 0.552 nan 8.310 nan 0.000 0.533 249 A N 0.120 122.759 122.820 -0.301 0.000 2.616 249 A HA 0.326 4.646 4.320 -0.000 0.000 0.294 249 A C 1.344 178.849 177.584 -0.131 0.000 1.091 249 A CA -0.356 51.462 52.037 -0.365 0.000 0.971 249 A CB 0.172 18.717 19.000 -0.759 0.000 1.222 249 A HN 0.113 nan 8.150 nan 0.000 0.521 250 Q N -1.215 118.562 119.800 -0.037 0.000 2.291 250 Q HA -0.124 4.216 4.340 -0.000 0.000 0.206 250 Q C 0.730 176.786 176.000 0.093 0.000 0.976 250 Q CA 1.352 57.169 55.803 0.023 0.000 0.875 250 Q CB -0.265 28.499 28.738 0.044 0.000 0.927 250 Q HN 0.843 nan 8.270 nan 0.000 0.450 251 Y N -0.280 120.004 120.300 -0.026 0.000 2.458 251 Y HA 0.252 4.801 4.550 -0.000 0.000 0.256 251 Y C 0.258 176.154 175.900 -0.007 0.000 1.159 251 Y CA -0.368 57.727 58.100 -0.007 0.000 1.261 251 Y CB 0.632 39.096 38.460 0.006 0.000 1.119 251 Y HN -0.111 nan 8.280 nan 0.000 0.524 252 I N 1.092 121.673 120.570 0.019 0.000 2.301 252 I HA 0.220 4.390 4.170 -0.000 0.000 0.292 252 I C 0.090 176.168 176.117 -0.066 0.000 1.046 252 I CA -0.020 61.270 61.300 -0.016 0.000 1.282 252 I CB 0.981 38.980 38.000 -0.001 0.000 1.409 252 I HN -0.074 nan 8.210 nan 0.000 0.484 253 T N 3.673 118.178 114.554 -0.082 0.000 2.933 253 T HA 0.549 4.899 4.350 -0.000 0.000 0.305 253 T C 0.420 175.091 174.700 -0.049 0.000 1.092 253 T CA 0.312 62.371 62.100 -0.068 0.000 1.008 253 T CB 1.513 70.333 68.868 -0.080 0.000 1.102 253 T HN 0.933 nan 8.240 nan 0.000 0.469 254 G N 2.436 111.216 108.800 -0.033 0.000 2.143 254 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.248 254 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.248 254 G C 0.063 174.956 174.900 -0.012 0.000 0.991 254 G CA 0.390 45.477 45.100 -0.021 0.000 0.689 254 G HN 0.960 nan 8.290 nan 0.000 0.522 255 S N -0.408 115.288 115.700 -0.007 0.000 2.509 255 S HA 0.770 5.239 4.470 -0.000 0.000 0.297 255 S C 0.095 174.699 174.600 0.007 0.000 1.118 255 S CA -0.520 57.686 58.200 0.010 0.000 1.074 255 S CB 1.863 65.083 63.200 0.034 0.000 1.038 255 S HN 0.384 nan 8.310 nan 0.000 0.498 256 I N 2.838 123.412 120.570 0.006 0.000 2.410 256 I HA 0.394 4.564 4.170 -0.000 0.000 0.286 256 I C -0.821 175.302 176.117 0.009 0.000 1.009 256 I CA -0.438 60.861 61.300 -0.002 0.000 1.111 256 I CB 1.244 39.230 38.000 -0.023 0.000 1.262 256 I HN 0.455 nan 8.210 nan 0.000 0.443 257 I N 6.747 127.329 120.570 0.020 0.000 2.312 257 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 257 I C 0.298 176.416 176.117 0.001 0.000 1.031 257 I CA -0.620 60.694 61.300 0.023 0.000 1.293 257 I CB 0.553 38.586 38.000 0.055 0.000 1.403 257 I HN 0.441 nan 8.210 nan 0.000 0.484 258 K N 5.288 125.683 120.400 -0.008 0.000 2.350 258 K HA 0.312 4.631 4.320 -0.000 0.000 0.279 258 K C -0.598 175.991 176.600 -0.018 0.000 1.027 258 K CA -0.167 56.110 56.287 -0.016 0.000 0.969 258 K CB 1.289 33.780 32.500 -0.015 0.000 0.954 258 K HN 0.356 nan 8.250 nan 0.000 0.474 259 V N 4.064 123.964 119.914 -0.023 0.000 2.383 259 V HA 0.041 4.161 4.120 -0.000 0.000 0.261 259 V C -0.289 175.788 176.094 -0.028 0.000 0.987 259 V CA -0.490 61.795 62.300 -0.026 0.000 0.853 259 V CB 0.534 32.342 31.823 -0.025 0.000 1.095 259 V HN 0.915 nan 8.190 nan 0.000 0.461 260 D N 1.483 121.869 120.400 -0.022 0.000 2.525 260 D HA 0.147 4.787 4.640 -0.000 0.000 0.231 260 D C 1.356 177.651 176.300 -0.008 0.000 1.216 260 D CA 0.461 54.450 54.000 -0.018 0.000 0.813 260 D CB 0.720 41.511 40.800 -0.015 0.000 1.108 260 D HN 0.649 nan 8.370 nan 0.000 0.524 261 G N 0.624 109.417 108.800 -0.011 0.000 2.233 261 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.270 261 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.270 261 G C 1.269 176.167 174.900 -0.003 0.000 1.011 261 G CA 0.850 45.946 45.100 -0.007 0.000 0.762 261 G HN 1.457 nan 8.290 nan 0.000 0.511 262 G N -1.916 106.883 108.800 -0.003 0.000 2.176 262 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.253 262 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.253 262 G C 1.164 176.068 174.900 0.005 0.000 0.979 262 G CA 0.983 46.082 45.100 -0.001 0.000 0.641 262 G HN 1.523 nan 8.290 nan 0.000 0.530 263 L N 2.247 123.480 121.223 0.016 0.000 2.013 263 L HA -0.027 4.313 4.340 -0.000 0.000 0.212 263 L C 2.939 179.832 176.870 0.039 0.000 1.073 263 L CA 3.432 58.295 54.840 0.038 0.000 0.753 263 L CB -0.687 41.410 42.059 0.064 0.000 0.890 263 L HN 0.829 nan 8.230 nan 0.000 0.432 264 S N -1.588 114.131 115.700 0.031 0.000 2.507 264 S HA -0.107 4.363 4.470 -0.000 0.000 0.235 264 S C 1.812 176.429 174.600 0.029 0.000 0.988 264 S CA 1.058 59.279 58.200 0.034 0.000 0.944 264 S CB -0.783 62.431 63.200 0.023 0.000 0.762 264 S HN 0.533 nan 8.310 nan 0.000 0.526 265 L N 1.182 122.415 121.223 0.016 0.000 2.492 265 L HA 0.230 4.570 4.340 -0.000 0.000 0.223 265 L C 0.083 176.951 176.870 -0.004 0.000 1.132 265 L CA -0.075 54.772 54.840 0.012 0.000 0.850 265 L CB -0.163 41.898 42.059 0.003 0.000 0.966 265 L HN 0.179 nan 8.230 nan 0.000 0.454 266 V N 0.773 120.672 119.914 -0.025 0.000 2.432 266 V HA 0.064 4.184 4.120 -0.000 0.000 0.271 266 V C 0.190 176.239 176.094 -0.075 0.000 1.046 266 V CA -0.824 61.412 62.300 -0.106 0.000 0.945 266 V CB 0.211 31.970 31.823 -0.105 0.000 0.992 266 V HN 0.356 nan 8.190 nan 0.000 0.471 267 H N 3.555 122.633 119.070 0.013 0.000 2.660 267 H HA 0.682 5.238 4.556 -0.000 0.000 0.374 267 H C 0.470 175.800 175.328 0.004 0.000 1.291 267 H CA 0.012 56.067 56.048 0.011 0.000 1.437 267 H CB 0.312 30.079 29.762 0.009 0.000 1.509 267 H HN 0.735 nan 8.280 nan 0.000 0.614 268 A N 0.000 122.969 122.820 0.249 0.000 2.254 268 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 268 A CA 0.000 52.127 52.037 0.149 0.000 0.836 268 A CB 0.000 19.055 19.000 0.092 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486