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 3gn2_1_B 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 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 0.000 176.538 176.600 -0.104 0.000 1.382 2 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 2 E CB 0.000 29.676 29.700 -0.039 0.000 0.812 3 A N 4.269 127.012 122.820 -0.129 0.000 2.401 3 A HA 0.542 2.789 4.320 -3.456 0.000 0.259 3 A C -2.223 175.222 177.584 -0.231 0.000 1.103 3 A CA -0.907 51.006 52.037 -0.207 0.000 0.789 3 A CB 0.104 18.970 19.000 -0.224 0.000 1.035 3 A HN 0.325 nan 8.150 nan 0.000 0.491 4 P HA 0.445 nan 4.420 nan 0.000 0.274 4 P C -0.550 176.642 177.300 -0.179 0.000 1.256 4 P CA -0.089 62.845 63.100 -0.277 0.000 0.795 4 P CB 1.066 32.488 31.700 -0.464 0.000 1.038 5 A N -0.040 122.789 122.820 0.015 0.000 2.435 5 A HA 0.752 2.998 4.320 -3.456 0.000 0.304 5 A C -1.056 176.651 177.584 0.204 0.000 1.064 5 A CA -0.620 51.444 52.037 0.045 0.000 0.727 5 A CB 1.526 20.527 19.000 0.003 0.000 1.284 5 A HN 0.605 nan 8.150 nan 0.000 0.415 6 A N 0.950 123.863 122.820 0.155 0.000 2.386 6 A HA 0.722 2.968 4.320 -3.456 0.000 0.311 6 A C -1.017 176.625 177.584 0.097 0.000 1.068 6 A CA -0.486 51.595 52.037 0.073 0.000 0.743 6 A CB 1.440 20.359 19.000 -0.134 0.000 1.258 6 A HN 1.207 nan 8.150 nan 0.000 0.429 7 V N 2.052 122.018 119.914 0.087 0.000 2.394 7 V HA 0.485 2.532 4.120 -3.456 0.000 0.282 7 V C -0.465 175.653 176.094 0.040 0.000 1.031 7 V CA -0.328 62.029 62.300 0.094 0.000 0.881 7 V CB 1.440 33.328 31.823 0.107 0.000 0.982 7 V HN 0.638 nan 8.190 nan 0.000 0.451 8 V N 4.226 124.181 119.914 0.067 0.000 2.444 8 V HA 0.440 2.486 4.120 -3.456 0.000 0.294 8 V C 0.331 176.493 176.094 0.112 0.000 1.022 8 V CA -0.605 61.725 62.300 0.050 0.000 0.850 8 V CB 2.035 33.881 31.823 0.038 0.000 0.992 8 V HN 0.993 nan 8.190 nan 0.000 0.426 9 T N 0.649 115.252 114.554 0.081 0.000 2.913 9 T HA 0.551 2.827 4.350 -3.456 0.000 0.287 9 T C 1.005 175.864 174.700 0.265 0.000 1.008 9 T CA 0.299 62.503 62.100 0.174 0.000 1.067 9 T CB 1.389 70.209 68.868 -0.081 0.000 0.996 9 T HN 1.961 nan 8.240 nan 0.000 0.513 10 G N 0.861 109.952 108.800 0.486 0.000 2.366 10 G HA2 -0.018 1.869 3.960 -3.456 0.000 0.299 10 G HA3 -0.018 1.869 3.960 -3.456 0.000 0.299 10 G C 0.669 175.660 174.900 0.153 0.000 1.020 10 G CA 0.034 45.285 45.100 0.252 0.000 1.026 10 G HN 1.518 nan 8.290 nan 0.000 0.512 11 A N -0.897 122.013 122.820 0.150 0.000 2.308 11 A HA 0.704 2.950 4.320 -3.456 0.000 0.217 11 A C 2.394 180.014 177.584 0.060 0.000 1.216 11 A CA 1.279 53.373 52.037 0.096 0.000 0.864 11 A CB -0.084 18.979 19.000 0.105 0.000 0.902 11 A HN 1.731 nan 8.150 nan 0.000 0.499 12 A N -0.083 122.771 122.820 0.058 0.000 1.969 12 A HA 0.117 2.363 4.320 -3.456 0.000 0.218 12 A C 1.064 178.646 177.584 -0.003 0.000 1.169 12 A CA 1.102 53.141 52.037 0.004 0.000 0.635 12 A CB 0.022 19.006 19.000 -0.026 0.000 0.810 12 A HN 0.443 nan 8.150 nan 0.000 0.445 13 K N -2.534 117.875 120.400 0.016 0.000 2.509 13 K HA 0.590 2.836 4.320 -3.456 0.000 0.266 13 K C 0.011 176.617 176.600 0.010 0.000 0.987 13 K CA -0.980 55.312 56.287 0.008 0.000 0.868 13 K CB 2.122 34.629 32.500 0.011 0.000 1.421 13 K HN 0.274 nan 8.250 nan 0.000 0.444 14 R N -0.332 120.168 120.500 0.001 0.000 3.910 14 R HA -0.316 1.951 4.340 -3.456 0.000 0.415 14 R C 1.435 177.732 176.300 -0.006 0.000 0.241 14 R CA 1.517 57.613 56.100 -0.006 0.000 1.327 14 R CB -1.548 28.746 30.300 -0.009 0.000 1.012 14 R HN 0.618 nan 8.270 nan 0.000 0.557 15 I N 0.522 121.085 120.570 -0.011 0.000 2.179 15 I HA -0.190 1.907 4.170 -3.456 0.000 0.242 15 I C 2.548 178.664 176.117 -0.001 0.000 1.088 15 I CA 1.880 63.173 61.300 -0.012 0.000 1.357 15 I CB -0.671 37.316 38.000 -0.023 0.000 1.051 15 I HN 0.767 nan 8.210 nan 0.000 0.409 16 G N 0.570 109.377 108.800 0.012 0.000 2.440 16 G HA2 -0.305 1.581 3.960 -3.456 0.000 0.218 16 G HA3 -0.305 1.581 3.960 -3.456 0.000 0.218 16 G C 1.777 176.690 174.900 0.021 0.000 1.154 16 G CA 0.831 45.946 45.100 0.024 0.000 0.767 16 G HN 0.285 nan 8.290 nan 0.000 0.552 17 R N 0.516 121.026 120.500 0.016 0.000 2.073 17 R HA -0.010 2.256 4.340 -3.456 0.000 0.234 17 R C 2.892 179.194 176.300 0.003 0.000 1.134 17 R CA 1.552 57.657 56.100 0.008 0.000 0.952 17 R CB -0.421 29.879 30.300 0.000 0.000 0.850 17 R HN 0.293 nan 8.270 nan 0.000 0.433 18 A N 0.934 123.754 122.820 0.001 0.000 1.933 18 A HA -0.135 2.111 4.320 -3.456 0.000 0.218 18 A C 2.148 179.733 177.584 0.001 0.000 1.175 18 A CA 1.378 53.415 52.037 0.000 0.000 0.628 18 A CB -0.466 18.532 19.000 -0.003 0.000 0.814 18 A HN 0.372 nan 8.150 nan 0.000 0.444 19 I N -0.342 120.225 120.570 -0.004 0.000 2.179 19 I HA -0.278 1.819 4.170 -3.456 0.000 0.242 19 I C 3.006 179.115 176.117 -0.014 0.000 1.088 19 I CA 1.077 62.367 61.300 -0.016 0.000 1.357 19 I CB -0.399 37.587 38.000 -0.024 0.000 1.051 19 I HN 0.358 nan 8.210 nan 0.000 0.409 20 A N 0.470 123.291 122.820 0.001 0.000 1.908 20 A HA -0.167 2.080 4.320 -3.456 0.000 0.218 20 A C 2.440 180.048 177.584 0.041 0.000 1.181 20 A CA 1.879 53.926 52.037 0.017 0.000 0.627 20 A CB -1.021 17.996 19.000 0.027 0.000 0.818 20 A HN 0.246 nan 8.150 nan 0.000 0.445 21 V N 0.249 120.179 119.914 0.027 0.000 2.287 21 V HA -0.290 1.756 4.120 -3.456 0.000 0.248 21 V C 2.502 178.642 176.094 0.077 0.000 1.053 21 V CA 2.400 64.725 62.300 0.042 0.000 1.027 21 V CB -0.657 31.176 31.823 0.015 0.000 0.646 21 V HN 0.531 nan 8.190 nan 0.000 0.447 22 K N -0.432 119.996 120.400 0.046 0.000 2.097 22 K HA -0.083 2.164 4.320 -3.456 0.000 0.205 22 K C 2.147 178.783 176.600 0.059 0.000 1.050 22 K CA 1.210 57.525 56.287 0.047 0.000 0.938 22 K CB -0.318 32.197 32.500 0.025 0.000 0.718 22 K HN 0.359 nan 8.250 nan 0.000 0.442 23 L N 0.319 121.556 121.223 0.025 0.000 2.012 23 L HA -0.241 2.025 4.340 -3.456 0.000 0.210 23 L C 2.748 179.715 176.870 0.162 0.000 1.073 23 L CA 1.357 56.198 54.840 0.001 0.000 0.748 23 L CB -0.649 41.303 42.059 -0.179 0.000 0.891 23 L HN 0.377 nan 8.230 nan 0.000 0.431 24 H N 0.340 119.441 119.070 0.053 0.000 2.352 24 H HA -0.196 2.286 4.556 -3.457 0.000 0.299 24 H C 2.179 177.537 175.328 0.050 0.000 1.097 24 H CA 1.930 58.009 56.048 0.053 0.000 1.311 24 H CB 0.210 29.986 29.762 0.023 0.000 1.377 24 H HN 0.465 nan 8.280 nan 0.000 0.504 25 Q N -0.645 119.238 119.800 0.137 0.000 2.224 25 Q HA -0.074 2.193 4.340 -3.456 0.000 0.203 25 Q C 1.900 177.918 176.000 0.030 0.000 0.970 25 Q CA 1.637 57.485 55.803 0.075 0.000 0.865 25 Q CB 0.214 29.002 28.738 0.082 0.000 0.922 25 Q HN 0.379 nan 8.270 nan 0.000 0.445 26 T N -1.309 113.287 114.554 0.069 0.000 3.088 26 T HA 0.100 2.377 4.350 -3.456 0.000 0.259 26 T C 1.084 175.792 174.700 0.013 0.000 1.122 26 T CA 0.883 63.032 62.100 0.082 0.000 1.095 26 T CB 0.347 69.325 68.868 0.182 0.000 0.930 26 T HN 0.574 nan 8.240 nan 0.000 0.508 27 G N 0.103 108.872 108.800 -0.051 0.000 2.205 27 G HA2 -0.171 1.715 3.960 -3.456 0.000 0.180 27 G HA3 -0.171 1.715 3.960 -3.456 0.000 0.180 27 G C -0.157 174.588 174.900 -0.258 0.000 1.004 27 G CA -0.786 44.201 45.100 -0.188 0.000 0.670 27 G HN 0.463 nan 8.290 nan 0.000 0.496 28 Y N 1.239 121.423 120.300 -0.194 0.000 2.304 28 Y HA 0.614 3.087 4.550 -3.461 0.000 0.327 28 Y C 1.460 177.198 175.900 -0.270 0.000 1.209 28 Y CA -0.214 57.770 58.100 -0.192 0.000 1.299 28 Y CB 0.604 38.998 38.460 -0.111 0.000 1.249 28 Y HN 0.087 nan 8.280 nan 0.000 0.519 29 R N 1.288 121.644 120.500 -0.240 0.000 2.459 29 R HA 0.584 2.850 4.340 -3.456 0.000 0.281 29 R C -1.283 174.816 176.300 -0.336 0.000 1.050 29 R CA -0.647 55.138 56.100 -0.526 0.000 1.055 29 R CB 0.940 30.426 30.300 -1.357 0.000 1.045 29 R HN 0.361 nan 8.270 nan 0.000 0.495 30 V N 2.812 122.666 119.914 -0.101 0.000 2.656 30 V HA 0.280 2.327 4.120 -3.456 0.000 0.307 30 V C -0.371 175.930 176.094 0.345 0.000 1.051 30 V CA -0.937 61.446 62.300 0.138 0.000 0.893 30 V CB 2.201 34.105 31.823 0.135 0.000 0.999 30 V HN 0.436 nan 8.190 nan 0.000 0.426 31 V N 5.637 125.742 119.914 0.319 0.000 2.364 31 V HA 0.408 2.455 4.120 -3.456 0.000 0.272 31 V C 0.014 176.228 176.094 0.201 0.000 1.036 31 V CA -0.208 62.255 62.300 0.272 0.000 0.880 31 V CB 1.231 33.191 31.823 0.228 0.000 0.991 31 V HN 0.674 nan 8.190 nan 0.000 0.460 32 I N 5.977 126.661 120.570 0.191 0.000 2.269 32 I HA 0.228 2.325 4.170 -3.456 0.000 0.293 32 I C 0.571 176.828 176.117 0.233 0.000 1.106 32 I CA -0.118 61.287 61.300 0.176 0.000 1.248 32 I CB 0.053 38.130 38.000 0.128 0.000 1.444 32 I HN 0.661 nan 8.210 nan 0.000 0.497 33 H N 8.103 127.261 119.070 0.147 0.000 2.562 33 H HA 0.315 2.798 4.556 -3.456 0.000 0.352 33 H C -1.447 174.008 175.328 0.213 0.000 1.125 33 H CA -0.091 56.033 56.048 0.128 0.000 1.379 33 H CB 1.201 30.997 29.762 0.056 0.000 1.464 33 H HN 0.570 nan 8.280 nan 0.000 0.563 34 Y N 1.844 121.613 120.300 -0.886 0.000 2.655 34 Y HA 0.264 2.740 4.550 -3.457 0.000 0.336 34 Y C 0.101 175.699 175.900 -0.503 0.000 1.154 34 Y CA -0.913 56.843 58.100 -0.573 0.000 1.055 34 Y CB 1.142 39.480 38.460 -0.203 0.000 1.295 34 Y HN 0.706 nan 8.280 nan 0.000 0.465 35 H N 0.075 119.023 119.070 -0.204 0.000 2.329 35 H HA 0.269 2.752 4.556 -3.456 0.000 0.285 35 H C 0.088 175.460 175.328 0.073 0.000 1.062 35 H CA 0.417 56.393 56.048 -0.120 0.000 1.511 35 H CB 0.621 30.397 29.762 0.023 0.000 1.471 35 H HN 0.722 nan 8.280 nan 0.000 0.613 36 N N 0.385 119.046 118.700 -0.064 0.000 2.368 36 N HA 0.032 2.698 4.740 -3.456 0.000 0.178 36 N C 0.069 175.615 175.510 0.059 0.000 1.076 36 N CA 0.258 53.246 53.050 -0.103 0.000 0.889 36 N CB 0.732 39.107 38.487 -0.186 0.000 1.040 36 N HN 0.041 nan 8.380 nan 0.000 0.463 37 S N 1.233 117.002 115.700 0.116 0.000 3.812 37 S HA 0.347 2.743 4.470 -3.456 0.000 0.195 37 S C 1.358 175.776 174.600 -0.303 0.000 1.460 37 S CA -0.371 57.806 58.200 -0.037 0.000 1.052 37 S CB 0.358 63.547 63.200 -0.018 0.000 1.385 37 S HN 0.311 nan 8.310 nan 0.000 0.490 38 A N 1.890 124.504 122.820 -0.344 0.000 1.883 38 A HA -0.181 2.065 4.320 -3.456 0.000 0.217 38 A C 2.047 179.362 177.584 -0.449 0.000 1.186 38 A CA 1.633 53.262 52.037 -0.679 0.000 0.624 38 A CB -0.464 18.412 19.000 -0.206 0.000 0.822 38 A HN 0.624 nan 8.150 nan 0.000 0.444 39 E N -0.401 119.658 120.200 -0.234 0.000 2.058 39 E HA -0.138 2.139 4.350 -3.456 0.000 0.194 39 E C 2.131 178.633 176.600 -0.163 0.000 0.997 39 E CA 1.162 57.466 56.400 -0.159 0.000 0.801 39 E CB -0.260 29.382 29.700 -0.097 0.000 0.746 39 E HN 0.554 nan 8.360 nan 0.000 0.450 40 A N 0.876 123.597 122.820 -0.165 0.000 1.930 40 A HA -0.041 2.206 4.320 -3.456 0.000 0.217 40 A C 2.344 179.834 177.584 -0.157 0.000 1.175 40 A CA 1.571 53.531 52.037 -0.128 0.000 0.627 40 A CB -0.666 18.280 19.000 -0.090 0.000 0.815 40 A HN 0.403 nan 8.150 nan 0.000 0.443 41 A N -0.451 122.206 122.820 -0.272 0.000 1.877 41 A HA -0.032 2.215 4.320 -3.456 0.000 0.216 41 A C 2.217 179.690 177.584 -0.186 0.000 1.186 41 A CA 1.866 53.743 52.037 -0.267 0.000 0.620 41 A CB -0.970 17.688 19.000 -0.571 0.000 0.822 41 A HN 0.393 nan 8.150 nan 0.000 0.443 42 V N -0.487 119.295 119.914 -0.221 0.000 2.427 42 V HA -0.193 1.853 4.120 -3.456 0.000 0.248 42 V C 2.793 178.836 176.094 -0.085 0.000 1.051 42 V CA 2.238 64.463 62.300 -0.125 0.000 1.048 42 V CB -0.671 31.079 31.823 -0.122 0.000 0.666 42 V HN 0.655 nan 8.190 nan 0.000 0.456 43 S N -0.249 115.396 115.700 -0.091 0.000 2.368 43 S HA -0.181 2.216 4.470 -3.456 0.000 0.225 43 S C 1.937 176.501 174.600 -0.060 0.000 1.030 43 S CA 1.852 60.013 58.200 -0.066 0.000 0.999 43 S CB -0.310 62.853 63.200 -0.063 0.000 0.844 43 S HN 0.429 nan 8.310 nan 0.000 0.459 44 L N 1.961 123.144 121.223 -0.067 0.000 2.017 44 L HA 0.093 2.360 4.340 -3.456 0.000 0.208 44 L C 2.506 179.335 176.870 -0.068 0.000 1.073 44 L CA 2.234 57.036 54.840 -0.063 0.000 0.745 44 L CB -1.355 40.672 42.059 -0.053 0.000 0.894 44 L HN 0.306 nan 8.230 nan 0.000 0.432 45 A N -0.686 122.105 122.820 -0.049 0.000 1.883 45 A HA -0.258 1.989 4.320 -3.456 0.000 0.217 45 A C 2.006 179.569 177.584 -0.034 0.000 1.186 45 A CA 2.070 54.091 52.037 -0.027 0.000 0.624 45 A CB -0.989 18.014 19.000 0.005 0.000 0.822 45 A HN 0.558 nan 8.150 nan 0.000 0.444 46 D N -0.791 119.589 120.400 -0.034 0.000 2.117 46 D HA -0.153 2.414 4.640 -3.456 0.000 0.197 46 D C 1.908 178.187 176.300 -0.036 0.000 0.987 46 D CA 1.441 55.425 54.000 -0.026 0.000 0.829 46 D CB -0.376 40.409 40.800 -0.025 0.000 0.961 46 D HN 0.751 nan 8.370 nan 0.000 0.460 47 E N 0.393 120.561 120.200 -0.053 0.000 2.058 47 E HA -0.160 2.116 4.350 -3.456 0.000 0.194 47 E C 2.215 178.758 176.600 -0.095 0.000 0.997 47 E CA 0.744 57.108 56.400 -0.061 0.000 0.801 47 E CB -0.110 29.552 29.700 -0.063 0.000 0.746 47 E HN 0.227 nan 8.360 nan 0.000 0.450 48 L N 0.828 121.945 121.223 -0.177 0.000 2.093 48 L HA -0.150 2.117 4.340 -3.456 0.000 0.208 48 L C 2.320 179.098 176.870 -0.153 0.000 1.085 48 L CA 0.789 55.396 54.840 -0.387 0.000 0.755 48 L CB -0.537 41.121 42.059 -0.669 0.000 0.904 48 L HN 0.174 nan 8.230 nan 0.000 0.435 49 N N 0.343 119.015 118.700 -0.047 0.000 2.309 49 N HA -0.169 2.497 4.740 -3.456 0.000 0.182 49 N C 1.752 177.285 175.510 0.039 0.000 1.018 49 N CA 0.945 54.017 53.050 0.037 0.000 0.876 49 N CB -0.049 38.464 38.487 0.044 0.000 0.972 49 N HN 0.335 nan 8.380 nan 0.000 0.434 50 K N 1.181 121.590 120.400 0.014 0.000 2.097 50 K HA -0.164 2.082 4.320 -3.456 0.000 0.205 50 K C 1.815 178.436 176.600 0.036 0.000 1.050 50 K CA 1.191 57.489 56.287 0.019 0.000 0.938 50 K CB 0.090 32.592 32.500 0.004 0.000 0.718 50 K HN -0.038 nan 8.250 nan 0.000 0.442 51 E N 0.533 120.763 120.200 0.050 0.000 2.031 51 E HA -0.102 2.174 4.350 -3.456 0.000 0.193 51 E C -0.258 176.410 176.600 0.113 0.000 0.994 51 E CA 1.325 57.781 56.400 0.094 0.000 0.800 51 E CB 0.285 30.075 29.700 0.149 0.000 0.752 51 E HN 0.135 nan 8.360 nan 0.000 0.447 52 R N 0.002 120.596 120.500 0.156 0.000 2.515 52 R HA 0.364 2.631 4.340 -3.456 0.000 0.291 52 R C -1.093 175.274 176.300 0.112 0.000 1.046 52 R CA -0.465 55.701 56.100 0.110 0.000 0.914 52 R CB 2.066 32.410 30.300 0.073 0.000 1.191 52 R HN -0.060 nan 8.270 nan 0.000 0.435 53 S N 2.752 118.497 115.700 0.075 0.000 2.558 53 S HA -0.031 2.365 4.470 -3.456 0.000 0.293 53 S C 0.536 175.195 174.600 0.098 0.000 1.292 53 S CA 0.117 58.362 58.200 0.075 0.000 1.063 53 S CB 0.065 63.298 63.200 0.054 0.000 0.831 53 S HN 0.719 nan 8.310 nan 0.000 0.499 54 N N 0.316 119.088 118.700 0.120 0.000 2.754 54 N HA -0.143 2.523 4.740 -3.456 0.000 0.248 54 N C 0.608 176.274 175.510 0.259 0.000 1.093 54 N CA 1.342 54.495 53.050 0.173 0.000 0.699 54 N CB -1.861 36.711 38.487 0.141 0.000 1.016 54 N HN 0.877 nan 8.380 nan 0.000 0.552 55 T N -4.614 110.081 114.554 0.234 0.000 3.040 55 T HA 0.648 2.925 4.350 -3.456 0.000 0.266 55 T C 0.346 175.186 174.700 0.233 0.000 1.005 55 T CA 0.376 62.577 62.100 0.169 0.000 0.906 55 T CB 0.787 69.759 68.868 0.174 0.000 1.082 55 T HN 0.492 nan 8.240 nan 0.000 0.531 56 A N 1.193 124.210 122.820 0.328 0.000 2.488 56 A HA 0.815 3.061 4.320 -3.456 0.000 0.298 56 A C -0.672 177.084 177.584 0.286 0.000 1.044 56 A CA -0.678 51.541 52.037 0.303 0.000 0.693 56 A CB 1.834 20.896 19.000 0.103 0.000 1.272 56 A HN 1.007 nan 8.150 nan 0.000 0.402 57 V N -0.141 119.941 119.914 0.280 0.000 3.130 57 V HA 0.951 2.998 4.120 -3.456 0.000 0.310 57 V C -0.165 176.015 176.094 0.143 0.000 1.158 57 V CA -0.434 61.951 62.300 0.142 0.000 1.029 57 V CB 1.216 33.052 31.823 0.022 0.000 1.057 57 V HN 1.871 nan 8.190 nan 0.000 0.436 58 V N -0.868 119.123 119.914 0.128 0.000 2.881 58 V HA 0.896 2.942 4.120 -3.456 0.000 0.316 58 V C -0.294 175.907 176.094 0.179 0.000 1.070 58 V CA -0.475 61.940 62.300 0.192 0.000 0.976 58 V CB 1.323 33.288 31.823 0.236 0.000 1.038 58 V HN 1.532 nan 8.190 nan 0.000 0.446 59 C N 4.156 123.565 119.300 0.181 0.000 2.505 59 C HA 0.481 2.868 4.460 -3.456 0.000 0.342 59 C C -0.530 174.372 174.990 -0.147 0.000 1.121 59 C CA -0.281 58.780 59.018 0.071 0.000 1.306 59 C CB 0.984 28.793 27.740 0.116 0.000 1.897 59 C HN 1.092 nan 8.230 nan 0.000 0.446 60 Q N 3.206 122.815 119.800 -0.318 0.000 2.267 60 Q HA 0.716 2.982 4.340 -3.456 0.000 0.255 60 Q C -0.572 175.296 176.000 -0.220 0.000 0.923 60 Q CA 0.231 55.622 55.803 -0.688 0.000 0.925 60 Q CB 1.745 30.110 28.738 -0.621 0.000 1.195 60 Q HN 1.016 nan 8.270 nan 0.000 0.417 61 A N 3.695 126.446 122.820 -0.115 0.000 2.577 61 A HA 0.284 2.531 4.320 -3.456 0.000 0.297 61 A C -1.488 176.183 177.584 0.145 0.000 1.060 61 A CA -0.792 51.298 52.037 0.089 0.000 0.697 61 A CB 1.286 20.365 19.000 0.132 0.000 1.281 61 A HN 0.676 nan 8.150 nan 0.000 0.402 62 D N 1.539 121.959 120.400 0.033 0.000 2.312 62 D HA 0.408 2.974 4.640 -3.456 0.000 0.252 62 D C 0.390 176.612 176.300 -0.131 0.000 1.150 62 D CA 0.013 53.876 54.000 -0.230 0.000 0.870 62 D CB 0.867 41.593 40.800 -0.123 0.000 1.153 62 D HN 0.400 nan 8.370 nan 0.000 0.457 63 L N 2.774 123.898 121.223 -0.165 0.000 2.769 63 L HA 0.133 2.399 4.340 -3.456 0.000 0.240 63 L C 0.747 177.580 176.870 -0.062 0.000 1.163 63 L CA -0.173 54.615 54.840 -0.087 0.000 0.962 63 L CB 0.109 42.121 42.059 -0.079 0.000 1.258 63 L HN 0.271 nan 8.230 nan 0.000 0.513 64 T N 0.840 115.349 114.554 -0.076 0.000 2.946 64 T HA -0.091 2.186 4.350 -3.456 0.000 0.311 64 T C 0.538 175.233 174.700 -0.008 0.000 1.063 64 T CA 0.137 62.222 62.100 -0.025 0.000 1.139 64 T CB 0.390 69.251 68.868 -0.013 0.000 0.994 64 T HN 0.265 nan 8.240 nan 0.000 0.547 65 N N 1.562 120.266 118.700 0.007 0.000 2.458 65 N HA 0.181 2.848 4.740 -3.456 0.000 0.258 65 N C -0.209 175.308 175.510 0.013 0.000 1.219 65 N CA 0.065 53.123 53.050 0.012 0.000 0.902 65 N CB 0.326 38.821 38.487 0.013 0.000 1.076 65 N HN 0.804 nan 8.380 nan 0.000 0.455 66 S N 1.741 117.450 115.700 0.014 0.000 2.643 66 S HA 0.062 2.458 4.470 -3.456 0.000 0.266 66 S C 0.631 175.240 174.600 0.015 0.000 1.130 66 S CA -0.843 57.365 58.200 0.014 0.000 0.817 66 S CB 0.360 63.568 63.200 0.013 0.000 1.107 66 S HN 0.725 nan 8.310 nan 0.000 0.471 67 N N 0.829 119.537 118.700 0.014 0.000 2.272 67 N HA -0.135 2.532 4.740 -3.456 0.000 0.185 67 N C 1.641 177.159 175.510 0.013 0.000 1.014 67 N CA 1.978 55.036 53.050 0.014 0.000 0.870 67 N CB -0.955 37.538 38.487 0.011 0.000 0.975 67 N HN 1.241 nan 8.380 nan 0.000 0.433 68 V N -2.927 116.993 119.914 0.011 0.000 3.647 68 V HA 0.209 2.255 4.120 -3.456 0.000 0.279 68 V C 2.083 178.181 176.094 0.006 0.000 1.314 68 V CA -0.093 62.212 62.300 0.008 0.000 1.125 68 V CB -0.672 31.156 31.823 0.009 0.000 0.907 68 V HN 0.063 nan 8.190 nan 0.000 0.434 69 L N 1.569 122.797 121.223 0.009 0.000 2.017 69 L HA 0.096 2.362 4.340 -3.456 0.000 0.208 69 L C -0.017 176.854 176.870 0.003 0.000 1.073 69 L CA 2.484 57.327 54.840 0.005 0.000 0.745 69 L CB -1.540 40.526 42.059 0.011 0.000 0.894 69 L HN 0.268 nan 8.230 nan 0.000 0.432 70 P HA -0.179 nan 4.420 nan 0.000 0.215 70 P C 1.575 178.868 177.300 -0.011 0.000 1.153 70 P CA 2.116 65.216 63.100 0.001 0.000 0.853 70 P CB -0.209 31.497 31.700 0.011 0.000 0.788 71 A N -0.766 122.050 122.820 -0.006 0.000 1.902 71 A HA -0.183 2.063 4.320 -3.456 0.000 0.217 71 A C 2.363 179.942 177.584 -0.007 0.000 1.181 71 A CA 2.200 54.232 52.037 -0.008 0.000 0.623 71 A CB -1.567 17.430 19.000 -0.004 0.000 0.818 71 A HN 0.121 nan 8.150 nan 0.000 0.443 72 S N -0.908 114.789 115.700 -0.006 0.000 2.368 72 S HA -0.203 2.193 4.470 -3.456 0.000 0.225 72 S C 1.942 176.533 174.600 -0.015 0.000 1.030 72 S CA 1.506 59.702 58.200 -0.007 0.000 0.999 72 S CB -0.663 62.532 63.200 -0.008 0.000 0.844 72 S HN 0.729 nan 8.310 nan 0.000 0.459 73 C N 1.210 120.495 119.300 -0.026 0.000 2.457 73 C HA 0.005 2.392 4.460 -3.456 0.000 0.278 73 C C 2.681 177.661 174.990 -0.017 0.000 1.309 73 C CA 0.447 59.443 59.018 -0.036 0.000 1.735 73 C CB -1.142 26.570 27.740 -0.047 0.000 1.992 73 C HN 0.690 nan 8.230 nan 0.000 0.493 74 E N 1.208 121.398 120.200 -0.018 0.000 2.085 74 E HA -0.283 1.993 4.350 -3.456 0.000 0.194 74 E C 2.001 178.605 176.600 0.007 0.000 0.994 74 E CA 1.640 58.033 56.400 -0.013 0.000 0.801 74 E CB -0.110 29.573 29.700 -0.027 0.000 0.743 74 E HN 0.622 nan 8.360 nan 0.000 0.453 75 E N 0.573 120.777 120.200 0.006 0.000 2.150 75 E HA -0.147 2.129 4.350 -3.456 0.000 0.193 75 E C 1.838 178.460 176.600 0.037 0.000 0.985 75 E CA 1.144 57.555 56.400 0.018 0.000 0.814 75 E CB -0.207 29.500 29.700 0.011 0.000 0.752 75 E HN 0.421 nan 8.360 nan 0.000 0.466 76 I N 0.278 120.869 120.570 0.035 0.000 2.202 76 I HA -0.231 1.865 4.170 -3.456 0.000 0.242 76 I C 1.889 178.060 176.117 0.089 0.000 1.091 76 I CA 0.577 61.908 61.300 0.052 0.000 1.368 76 I CB -0.255 37.750 38.000 0.009 0.000 1.058 76 I HN 0.195 nan 8.210 nan 0.000 0.410 77 I N 0.879 121.512 120.570 0.106 0.000 2.179 77 I HA -0.268 1.829 4.170 -3.456 0.000 0.242 77 I C 2.213 178.486 176.117 0.261 0.000 1.088 77 I CA 1.557 62.972 61.300 0.192 0.000 1.357 77 I CB -1.705 36.411 38.000 0.194 0.000 1.051 77 I HN 0.309 nan 8.210 nan 0.000 0.409 78 N N 1.064 119.863 118.700 0.164 0.000 2.094 78 N HA -0.151 2.516 4.740 -3.456 0.000 0.191 78 N C 2.023 177.620 175.510 0.145 0.000 1.023 78 N CA 1.521 54.660 53.050 0.148 0.000 0.857 78 N CB -0.400 38.114 38.487 0.046 0.000 1.013 78 N HN 0.246 nan 8.380 nan 0.000 0.426 79 S N -0.130 115.623 115.700 0.088 0.000 2.383 79 S HA -0.137 2.259 4.470 -3.456 0.000 0.229 79 S C 2.235 176.828 174.600 -0.013 0.000 1.030 79 S CA 0.774 58.992 58.200 0.030 0.000 1.002 79 S CB -0.516 62.702 63.200 0.030 0.000 0.829 79 S HN 0.530 nan 8.310 nan 0.000 0.467 80 C N 0.780 120.110 119.300 0.051 0.000 2.446 80 C HA -0.032 2.355 4.460 -3.456 0.000 0.277 80 C C 2.228 177.168 174.990 -0.082 0.000 1.275 80 C CA 0.477 59.501 59.018 0.010 0.000 1.727 80 C CB -1.637 26.130 27.740 0.045 0.000 2.010 80 C HN 0.584 nan 8.230 nan 0.000 0.486 81 F N 0.988 120.942 119.950 0.007 0.000 2.186 81 F HA -0.027 2.427 4.527 -3.455 0.000 0.299 81 F C 2.684 178.458 175.800 -0.044 0.000 1.090 81 F CA 1.581 59.578 58.000 -0.005 0.000 1.307 81 F CB -0.449 38.539 39.000 -0.020 0.000 1.019 81 F HN 0.152 nan 8.300 nan 0.000 0.489 82 R N -0.171 120.380 120.500 0.086 0.000 2.092 82 R HA -0.079 2.187 4.340 -3.456 0.000 0.231 82 R C 2.387 178.614 176.300 -0.122 0.000 1.119 82 R CA 1.152 57.248 56.100 -0.006 0.000 0.970 82 R CB -0.657 29.632 30.300 -0.018 0.000 0.864 82 R HN 0.281 nan 8.270 nan 0.000 0.440 83 A N 0.016 122.649 122.820 -0.312 0.000 1.898 83 A HA -0.029 2.217 4.320 -3.456 0.000 0.214 83 A C 1.467 178.707 177.584 -0.573 0.000 1.183 83 A CA 1.008 52.638 52.037 -0.678 0.000 0.622 83 A CB -0.096 18.074 19.000 -1.384 0.000 0.824 83 A HN 0.304 nan 8.150 nan 0.000 0.444 84 F N -2.392 117.554 119.950 -0.007 0.000 2.817 84 F HA 0.384 2.839 4.527 -3.454 0.000 0.333 84 F C 1.661 177.432 175.800 -0.049 0.000 1.085 84 F CA 0.291 58.272 58.000 -0.032 0.000 1.170 84 F CB 0.810 39.779 39.000 -0.052 0.000 1.066 84 F HN 0.363 nan 8.300 nan 0.000 0.564 85 G N 2.200 111.056 108.800 0.093 0.000 2.162 85 G HA2 -0.294 1.592 3.960 -3.456 0.000 0.260 85 G HA3 -0.294 1.592 3.960 -3.456 0.000 0.260 85 G C 0.136 175.071 174.900 0.057 0.000 0.976 85 G CA 0.420 45.587 45.100 0.112 0.000 0.655 85 G HN 0.549 nan 8.290 nan 0.000 0.533 86 R N -2.487 117.864 120.500 -0.248 0.000 2.728 86 R HA 0.623 2.889 4.340 -3.456 0.000 0.274 86 R C -1.530 174.287 176.300 -0.805 0.000 1.032 86 R CA -0.450 55.353 56.100 -0.495 0.000 0.866 86 R CB 0.735 30.951 30.300 -0.140 0.000 1.263 86 R HN 0.775 nan 8.270 nan 0.000 0.475 87 C N 1.910 120.741 119.300 -0.782 0.000 2.781 87 C HA 0.398 2.784 4.460 -3.456 0.000 0.348 87 C C -0.327 174.616 174.990 -0.079 0.000 1.051 87 C CA -0.332 58.444 59.018 -0.403 0.000 1.347 87 C CB 0.336 27.780 27.740 -0.493 0.000 1.846 87 C HN 1.029 nan 8.230 nan 0.000 0.473 88 D N 2.072 122.543 120.400 0.118 0.000 2.301 88 D HA 0.202 2.768 4.640 -3.456 0.000 0.206 88 D C 0.112 176.657 176.300 0.408 0.000 0.979 88 D CA 0.762 54.905 54.000 0.239 0.000 0.874 88 D CB 0.543 41.462 40.800 0.199 0.000 0.968 88 D HN 0.376 nan 8.370 nan 0.000 0.510 89 V N 1.137 121.249 119.914 0.329 0.000 2.760 89 V HA 0.419 2.465 4.120 -3.456 0.000 0.309 89 V C -1.527 174.565 176.094 -0.003 0.000 1.077 89 V CA -1.003 61.349 62.300 0.087 0.000 0.910 89 V CB 2.662 34.437 31.823 -0.080 0.000 1.008 89 V HN -0.046 nan 8.190 nan 0.000 0.424 90 L N 5.878 126.936 121.223 -0.275 0.000 2.356 90 L HA 0.795 3.062 4.340 -3.456 0.000 0.277 90 L C -0.959 175.780 176.870 -0.219 0.000 0.996 90 L CA -0.142 54.546 54.840 -0.253 0.000 0.822 90 L CB 1.969 43.745 42.059 -0.471 0.000 1.256 90 L HN 0.417 nan 8.230 nan 0.000 0.413 91 V N 5.074 124.909 119.914 -0.132 0.000 2.334 91 V HA 0.459 2.505 4.120 -3.456 0.000 0.281 91 V C -0.235 175.811 176.094 -0.080 0.000 1.016 91 V CA -0.698 61.537 62.300 -0.109 0.000 0.832 91 V CB 1.244 33.015 31.823 -0.087 0.000 0.999 91 V HN 0.723 nan 8.190 nan 0.000 0.439 92 N N 4.040 122.689 118.700 -0.086 0.000 2.555 92 N HA 0.132 2.798 4.740 -3.456 0.000 0.244 92 N C 0.643 176.130 175.510 -0.037 0.000 1.114 92 N CA 0.111 53.122 53.050 -0.065 0.000 0.963 92 N CB 0.991 39.435 38.487 -0.072 0.000 1.276 92 N HN 0.788 nan 8.380 nan 0.000 0.510 93 N N 1.316 120.010 118.700 -0.011 0.000 2.460 93 N HA 0.078 2.744 4.740 -3.456 0.000 0.193 93 N C 0.197 175.732 175.510 0.042 0.000 1.080 93 N CA -0.191 52.866 53.050 0.011 0.000 0.869 93 N CB 0.318 38.816 38.487 0.019 0.000 1.201 93 N HN 0.398 nan 8.380 nan 0.000 0.457 94 A N 0.258 123.118 122.820 0.066 0.000 2.531 94 A HA 0.408 2.654 4.320 -3.456 0.000 0.236 94 A C 0.003 177.640 177.584 0.089 0.000 1.062 94 A CA 0.453 52.554 52.037 0.108 0.000 0.760 94 A CB -0.054 19.037 19.000 0.152 0.000 0.995 94 A HN 0.279 nan 8.150 nan 0.000 0.501 95 S N 0.753 116.527 115.700 0.123 0.000 2.605 95 S HA 0.554 2.951 4.470 -3.456 0.000 0.279 95 S C -0.503 174.219 174.600 0.203 0.000 1.166 95 S CA 0.039 58.331 58.200 0.153 0.000 0.975 95 S CB 0.589 63.894 63.200 0.174 0.000 1.111 95 S HN 2.018 nan 8.310 nan 0.000 0.465 96 A N 3.627 126.568 122.820 0.201 0.000 2.340 96 A HA 0.815 3.061 4.320 -3.456 0.000 0.268 96 A C -0.710 177.032 177.584 0.264 0.000 1.100 96 A CA -0.309 51.862 52.037 0.224 0.000 0.803 96 A CB 0.172 19.274 19.000 0.171 0.000 1.043 96 A HN 1.352 nan 8.150 nan 0.000 0.488 97 F N 3.072 123.041 119.950 0.032 0.000 2.689 97 F HA 0.576 3.031 4.527 -3.454 0.000 0.332 97 F C -1.466 174.383 175.800 0.083 0.000 1.209 97 F CA -0.480 57.465 58.000 -0.091 0.000 1.028 97 F CB 1.194 40.081 39.000 -0.188 0.000 1.291 97 F HN 0.792 nan 8.300 nan 0.000 0.500 98 Y N 3.955 123.981 120.300 -0.457 0.000 2.687 98 Y HA 0.650 3.127 4.550 -3.455 0.000 0.338 98 Y C -3.281 172.246 175.900 -0.622 0.000 1.189 98 Y CA -2.756 55.074 58.100 -0.449 0.000 1.097 98 Y CB 0.351 38.689 38.460 -0.203 0.000 1.342 98 Y HN 0.279 nan 8.280 nan 0.000 0.461 99 P HA 0.273 nan 4.420 nan 0.000 0.274 99 P C -0.428 176.647 177.300 -0.375 0.000 1.231 99 P CA -0.152 62.283 63.100 -1.108 0.000 0.790 99 P CB 1.340 32.413 31.700 -1.046 0.000 0.951 100 T N -1.502 112.854 114.554 -0.330 0.000 3.305 100 T HA 0.377 2.654 4.350 -3.456 0.000 0.348 100 T C -2.694 171.937 174.700 -0.114 0.000 1.394 100 T CA -2.160 59.866 62.100 -0.124 0.000 1.549 100 T CB -0.002 68.834 68.868 -0.054 0.000 0.962 100 T HN 0.144 nan 8.240 nan 0.000 0.609 101 P HA 0.220 nan 4.420 nan 0.000 0.267 101 P C 0.962 178.238 177.300 -0.040 0.000 1.200 101 P CA -0.519 62.535 63.100 -0.076 0.000 0.772 101 P CB 1.031 32.690 31.700 -0.067 0.000 0.855 102 L N 1.425 122.634 121.223 -0.024 0.000 2.156 102 L HA -0.017 2.249 4.340 -3.456 0.000 0.208 102 L C 1.307 178.171 176.870 -0.011 0.000 1.095 102 L CA 0.943 55.776 54.840 -0.012 0.000 0.770 102 L CB -0.318 41.740 42.059 -0.003 0.000 0.914 102 L HN 0.285 nan 8.230 nan 0.000 0.439 114 K N 2.256 122.616 120.400 -0.068 0.000 2.350 114 K HA 0.409 2.656 4.320 -3.456 0.000 0.279 114 K C 1.005 177.593 176.600 -0.020 0.000 1.027 114 K CA 0.199 56.458 56.287 -0.046 0.000 0.969 114 K CB 0.875 33.333 32.500 -0.070 0.000 0.954 114 K HN 0.298 nan 8.250 nan 0.000 0.474 115 T N -1.138 113.414 114.554 -0.004 0.000 2.856 115 T HA -0.021 2.255 4.350 -3.456 0.000 0.306 115 T C 1.297 176.008 174.700 0.018 0.000 1.062 115 T CA -0.787 61.316 62.100 0.004 0.000 1.083 115 T CB 1.198 70.070 68.868 0.007 0.000 0.984 115 T HN 0.326 nan 8.240 nan 0.000 0.542 116 V N 1.134 121.057 119.914 0.016 0.000 2.392 116 V HA -0.123 1.923 4.120 -3.456 0.000 0.249 116 V C 2.582 178.694 176.094 0.031 0.000 1.059 116 V CA 1.964 64.280 62.300 0.025 0.000 1.051 116 V CB -0.827 31.004 31.823 0.013 0.000 0.658 116 V HN 0.914 nan 8.190 nan 0.000 0.455 117 E N -0.201 120.013 120.200 0.023 0.000 2.150 117 E HA -0.146 2.131 4.350 -3.456 0.000 0.193 117 E C 2.248 178.869 176.600 0.035 0.000 0.985 117 E CA 1.705 58.119 56.400 0.023 0.000 0.814 117 E CB -0.508 29.201 29.700 0.015 0.000 0.752 117 E HN 0.659 nan 8.360 nan 0.000 0.466 118 T N 1.407 115.986 114.554 0.041 0.000 2.777 118 T HA -0.139 2.138 4.350 -3.456 0.000 0.266 118 T C 1.896 176.655 174.700 0.098 0.000 1.040 118 T CA 1.120 63.254 62.100 0.057 0.000 1.141 118 T CB -0.066 68.829 68.868 0.045 0.000 0.868 118 T HN 0.239 nan 8.240 nan 0.000 0.444 119 Q N 0.267 120.139 119.800 0.120 0.000 2.084 119 Q HA -0.066 2.201 4.340 -3.456 0.000 0.202 119 Q C 2.565 178.627 176.000 0.102 0.000 0.978 119 Q CA 1.103 57.026 55.803 0.200 0.000 0.844 119 Q CB -0.415 28.451 28.738 0.212 0.000 0.898 119 Q HN 0.329 nan 8.270 nan 0.000 0.426 120 V N 1.136 121.085 119.914 0.058 0.000 2.287 120 V HA -0.320 1.726 4.120 -3.456 0.000 0.248 120 V C 2.307 178.418 176.094 0.027 0.000 1.053 120 V CA 1.964 64.280 62.300 0.027 0.000 1.027 120 V CB -1.022 30.810 31.823 0.016 0.000 0.646 120 V HN 0.428 nan 8.190 nan 0.000 0.447 121 A N -0.587 122.256 122.820 0.039 0.000 1.902 121 A HA -0.255 1.992 4.320 -3.456 0.000 0.217 121 A C 2.177 179.785 177.584 0.041 0.000 1.181 121 A CA 2.039 54.096 52.037 0.034 0.000 0.623 121 A CB -0.449 18.572 19.000 0.035 0.000 0.818 121 A HN 0.654 nan 8.150 nan 0.000 0.443 122 E N -0.377 119.867 120.200 0.074 0.000 2.028 122 E HA -0.086 2.191 4.350 -3.456 0.000 0.190 122 E C 2.039 178.670 176.600 0.051 0.000 0.984 122 E CA 1.146 57.602 56.400 0.092 0.000 0.800 122 E CB -0.252 29.570 29.700 0.203 0.000 0.758 122 E HN 0.596 nan 8.360 nan 0.000 0.448 123 L N 0.760 121.988 121.223 0.009 0.000 2.072 123 L HA -0.130 2.137 4.340 -3.456 0.000 0.205 123 L C 2.333 179.197 176.870 -0.010 0.000 1.079 123 L CA 0.484 55.304 54.840 -0.035 0.000 0.752 123 L CB -0.177 41.813 42.059 -0.116 0.000 0.906 123 L HN 0.190 nan 8.230 nan 0.000 0.436 124 I N -0.203 120.361 120.570 -0.011 0.000 2.406 124 I HA -0.063 2.034 4.170 -3.456 0.000 0.249 124 I C 2.622 178.734 176.117 -0.009 0.000 1.122 124 I CA 1.277 62.566 61.300 -0.018 0.000 1.431 124 I CB -1.917 36.071 38.000 -0.020 0.000 1.087 124 I HN 0.189 nan 8.210 nan 0.000 0.424 125 G N 1.633 110.435 108.800 0.003 0.000 2.480 125 G HA2 -0.309 1.577 3.960 -3.456 0.000 0.216 125 G HA3 -0.309 1.577 3.960 -3.456 0.000 0.216 125 G C 1.750 176.653 174.900 0.005 0.000 1.200 125 G CA 2.097 47.201 45.100 0.007 0.000 0.782 125 G HN 0.456 nan 8.290 nan 0.000 0.554 126 T N -0.964 113.596 114.554 0.010 0.000 2.777 126 T HA -0.084 2.193 4.350 -3.456 0.000 0.266 126 T C 2.050 176.755 174.700 0.009 0.000 1.040 126 T CA 1.460 63.569 62.100 0.014 0.000 1.141 126 T CB -0.280 68.616 68.868 0.046 0.000 0.868 126 T HN 0.219 nan 8.240 nan 0.000 0.444 127 N N 1.198 119.899 118.700 0.000 0.000 2.416 127 N HA 0.278 2.945 4.740 -3.456 0.000 0.177 127 N C 1.633 177.119 175.510 -0.040 0.000 1.036 127 N CA 1.062 54.093 53.050 -0.032 0.000 0.901 127 N CB 0.229 38.664 38.487 -0.087 0.000 0.976 127 N HN 0.664 nan 8.380 nan 0.000 0.444 128 A N -0.012 122.796 122.820 -0.020 0.000 1.773 128 A HA 0.212 2.459 4.320 -3.456 0.000 0.210 128 A C 1.697 179.305 177.584 0.040 0.000 1.775 128 A CA -0.131 51.901 52.037 -0.008 0.000 1.157 128 A CB 0.089 19.069 19.000 -0.033 0.000 1.119 128 A HN -0.054 nan 8.150 nan 0.000 0.501 129 I N 1.230 121.821 120.570 0.036 0.000 2.202 129 I HA -0.137 1.960 4.170 -3.456 0.000 0.242 129 I C 2.907 179.107 176.117 0.139 0.000 1.091 129 I CA 1.759 63.114 61.300 0.093 0.000 1.368 129 I CB -1.661 36.369 38.000 0.050 0.000 1.058 129 I HN 0.352 nan 8.210 nan 0.000 0.410 130 A N 1.684 124.537 122.820 0.056 0.000 1.877 130 A HA -0.117 2.129 4.320 -3.456 0.000 0.216 130 A C 0.236 177.824 177.584 0.007 0.000 1.186 130 A CA 1.682 53.729 52.037 0.016 0.000 0.620 130 A CB -2.049 16.932 19.000 -0.032 0.000 0.822 130 A HN 0.272 nan 8.150 nan 0.000 0.443 131 P HA -0.192 nan 4.420 nan 0.000 0.216 131 P C 1.483 178.803 177.300 0.032 0.000 1.153 131 P CA 1.280 64.379 63.100 -0.002 0.000 0.858 131 P CB -0.178 31.522 31.700 -0.000 0.000 0.789 132 F N 0.200 120.123 119.950 -0.045 0.000 2.095 132 F HA -0.181 2.272 4.527 -3.457 0.000 0.298 132 F C 1.905 177.690 175.800 -0.024 0.000 1.104 132 F CA 1.580 59.560 58.000 -0.033 0.000 1.232 132 F CB -0.990 37.993 39.000 -0.027 0.000 0.987 132 F HN -0.249 nan 8.300 nan 0.000 0.475 133 L N -0.179 120.943 121.223 -0.169 0.000 2.056 133 L HA -0.192 2.074 4.340 -3.456 0.000 0.207 133 L C 2.501 179.254 176.870 -0.196 0.000 1.078 133 L CA 1.004 55.688 54.840 -0.260 0.000 0.749 133 L CB -0.772 41.258 42.059 -0.049 0.000 0.901 133 L HN 0.226 nan 8.230 nan 0.000 0.433 134 L N -0.780 120.374 121.223 -0.114 0.000 2.083 134 L HA -0.200 2.066 4.340 -3.456 0.000 0.209 134 L C 2.622 179.459 176.870 -0.055 0.000 1.083 134 L CA 1.408 56.207 54.840 -0.068 0.000 0.752 134 L CB -0.831 41.187 42.059 -0.067 0.000 0.899 134 L HN 0.256 nan 8.230 nan 0.000 0.433 135 T N -0.429 114.052 114.554 -0.121 0.000 2.708 135 T HA -0.203 2.074 4.350 -3.456 0.000 0.266 135 T C 1.946 176.585 174.700 -0.102 0.000 1.037 135 T CA 1.430 63.465 62.100 -0.108 0.000 1.146 135 T CB -0.168 68.625 68.868 -0.126 0.000 0.865 135 T HN 0.217 nan 8.240 nan 0.000 0.435 136 M N 1.012 120.450 119.600 -0.269 0.000 2.065 136 M HA -0.124 2.283 4.480 -3.456 0.000 0.259 136 M C 2.697 178.918 176.300 -0.133 0.000 1.069 136 M CA 1.500 56.643 55.300 -0.262 0.000 1.110 136 M CB -0.523 31.835 32.600 -0.403 0.000 1.328 136 M HN 0.150 nan 8.290 nan 0.000 0.405 137 S N 0.120 115.765 115.700 -0.093 0.000 2.382 137 S HA -0.127 2.269 4.470 -3.456 0.000 0.228 137 S C 1.604 176.219 174.600 0.025 0.000 1.027 137 S CA 1.136 59.311 58.200 -0.042 0.000 0.991 137 S CB -0.467 62.720 63.200 -0.022 0.000 0.823 137 S HN 0.412 nan 8.310 nan 0.000 0.469 138 F N 2.485 122.399 119.950 -0.060 0.000 2.102 138 F HA -0.141 2.313 4.527 -3.454 0.000 0.298 138 F C 2.332 178.108 175.800 -0.041 0.000 1.105 138 F CA 1.273 59.272 58.000 -0.003 0.000 1.239 138 F CB -0.594 38.396 39.000 -0.016 0.000 0.991 138 F HN 0.184 nan 8.300 nan 0.000 0.474 139 A N -0.348 122.534 122.820 0.104 0.000 1.898 139 A HA -0.235 2.011 4.320 -3.456 0.000 0.216 139 A C 2.055 179.492 177.584 -0.245 0.000 1.181 139 A CA 1.648 53.621 52.037 -0.107 0.000 0.620 139 A CB -0.998 17.914 19.000 -0.146 0.000 0.819 139 A HN 0.520 nan 8.150 nan 0.000 0.442 140 Q N -0.313 119.374 119.800 -0.189 0.000 2.135 140 Q HA -0.121 2.145 4.340 -3.456 0.000 0.204 140 Q C 2.023 177.896 176.000 -0.211 0.000 0.981 140 Q CA 1.492 57.181 55.803 -0.188 0.000 0.856 140 Q CB -0.175 28.474 28.738 -0.148 0.000 0.902 140 Q HN 0.469 nan 8.270 nan 0.000 0.425 141 R N -0.090 120.263 120.500 -0.246 0.000 2.276 141 R HA 0.050 2.317 4.340 -3.456 0.000 0.203 141 R C 0.323 176.467 176.300 -0.258 0.000 1.017 141 R CA 0.323 56.213 56.100 -0.351 0.000 1.010 141 R CB 0.104 30.105 30.300 -0.499 0.000 0.900 141 R HN 0.373 nan 8.270 nan 0.000 0.469 154 L N 1.640 122.939 121.223 0.127 0.000 2.305 154 L HA 0.648 2.915 4.340 -3.456 0.000 0.281 154 L C 0.644 177.614 176.870 0.166 0.000 1.085 154 L CA -0.244 54.725 54.840 0.214 0.000 0.813 154 L CB 1.195 43.410 42.059 0.259 0.000 1.157 154 L HN 0.613 nan 8.230 nan 0.000 0.436 155 S N 3.231 119.007 115.700 0.127 0.000 2.588 155 S HA 0.728 3.125 4.470 -3.456 0.000 0.269 155 S C -1.045 173.422 174.600 -0.222 0.000 1.157 155 S CA -0.917 57.265 58.200 -0.030 0.000 0.824 155 S CB 1.669 64.844 63.200 -0.042 0.000 1.126 155 S HN 0.407 nan 8.310 nan 0.000 0.464 156 I N 1.288 121.704 120.570 -0.257 0.000 2.509 156 I HA 0.630 2.726 4.170 -3.456 0.000 0.293 156 I C -1.183 174.819 176.117 -0.192 0.000 1.020 156 I CA -1.149 59.955 61.300 -0.326 0.000 1.088 156 I CB 2.220 39.998 38.000 -0.371 0.000 1.267 156 I HN 0.508 nan 8.210 nan 0.000 0.430 157 V N 5.040 124.851 119.914 -0.172 0.000 2.483 157 V HA 0.408 2.455 4.120 -3.456 0.000 0.297 157 V C -0.560 175.473 176.094 -0.102 0.000 1.027 157 V CA -0.781 61.450 62.300 -0.116 0.000 0.855 157 V CB 1.792 33.556 31.823 -0.099 0.000 0.995 157 V HN 0.627 nan 8.190 nan 0.000 0.424 158 N N 4.303 122.954 118.700 -0.082 0.000 2.400 158 N HA 0.427 3.093 4.740 -3.456 0.000 0.288 158 N C -0.812 174.664 175.510 -0.058 0.000 1.024 158 N CA -0.605 52.403 53.050 -0.070 0.000 0.894 158 N CB 2.227 40.675 38.487 -0.066 0.000 1.173 158 N HN 0.417 nan 8.380 nan 0.000 0.487 159 L N 2.706 123.899 121.223 -0.051 0.000 2.363 159 L HA 0.208 2.475 4.340 -3.456 0.000 0.286 159 L C 0.641 177.479 176.870 -0.052 0.000 1.106 159 L CA -0.009 54.805 54.840 -0.043 0.000 0.859 159 L CB -0.673 41.368 42.059 -0.030 0.000 1.223 159 L HN 0.528 nan 8.230 nan 0.000 0.446 160 C N 2.405 121.669 119.300 -0.060 0.000 2.372 160 C HA 0.467 2.853 4.460 -3.456 0.000 0.352 160 C C 0.576 175.522 174.990 -0.074 0.000 2.624 160 C CA -0.499 58.470 59.018 -0.081 0.000 1.817 160 C CB 1.412 29.101 27.740 -0.086 0.000 2.051 160 C HN 0.736 nan 8.230 nan 0.000 0.412 161 D N -1.183 119.164 120.400 -0.089 0.000 2.736 161 D HA 0.455 3.021 4.640 -3.456 0.000 0.243 161 D C 0.278 176.537 176.300 -0.068 0.000 1.304 161 D CA -0.231 53.731 54.000 -0.063 0.000 0.934 161 D CB 1.515 42.288 40.800 -0.045 0.000 1.382 161 D HN 0.534 nan 8.370 nan 0.000 0.571 162 A N 4.058 126.846 122.820 -0.053 0.000 2.019 162 A HA -0.096 2.150 4.320 -3.456 0.000 0.219 162 A C 1.529 179.091 177.584 -0.038 0.000 1.164 162 A CA 0.953 52.963 52.037 -0.046 0.000 0.644 162 A CB -0.245 18.733 19.000 -0.037 0.000 0.805 162 A HN 0.590 nan 8.150 nan 0.000 0.449 163 M N -0.346 119.234 119.600 -0.033 0.000 2.530 163 M HA 0.142 2.549 4.480 -3.456 0.000 0.231 163 M C 1.539 177.838 176.300 -0.002 0.000 1.180 163 M CA 0.064 55.356 55.300 -0.014 0.000 0.985 163 M CB -0.633 31.955 32.600 -0.021 0.000 1.623 163 M HN 0.229 nan 8.290 nan 0.000 0.475 164 V N 1.231 121.123 119.914 -0.038 0.000 2.594 164 V HA -0.197 1.849 4.120 -3.456 0.000 0.253 164 V C 1.138 177.250 176.094 0.029 0.000 1.069 164 V CA 1.918 64.183 62.300 -0.058 0.000 1.082 164 V CB -0.094 31.590 31.823 -0.232 0.000 0.680 164 V HN 0.377 nan 8.190 nan 0.000 0.469 165 D N -0.595 119.826 120.400 0.035 0.000 2.363 165 D HA 0.138 2.704 4.640 -3.456 0.000 0.214 165 D C 0.492 176.840 176.300 0.079 0.000 1.093 165 D CA 0.185 54.245 54.000 0.101 0.000 0.837 165 D CB 0.462 41.319 40.800 0.094 0.000 0.948 165 D HN 0.530 nan 8.370 nan 0.000 0.507 166 Q N 1.396 121.234 119.800 0.064 0.000 2.943 166 Q HA 0.216 2.482 4.340 -3.456 0.000 0.327 166 Q C -2.438 173.604 176.000 0.069 0.000 0.937 166 Q CA -1.400 54.442 55.803 0.065 0.000 0.914 166 Q CB 2.052 30.823 28.738 0.055 0.000 1.339 166 Q HN 0.032 nan 8.270 nan 0.000 0.417 167 P HA 0.027 nan 4.420 nan 0.000 0.269 167 P C -0.395 176.969 177.300 0.106 0.000 1.209 167 P CA -0.236 62.928 63.100 0.106 0.000 0.776 167 P CB 0.900 32.673 31.700 0.121 0.000 0.876 168 C N 3.755 123.121 119.300 0.109 0.000 2.463 168 C HA 0.295 2.682 4.460 -3.456 0.000 0.380 168 C C 1.245 176.388 174.990 0.255 0.000 1.264 168 C CA -0.671 58.424 59.018 0.129 0.000 2.161 168 C CB -0.443 27.277 27.740 -0.034 0.000 2.515 168 C HN 0.551 nan 8.230 nan 0.000 0.565 169 M N 3.039 122.774 119.600 0.225 0.000 2.290 169 M HA 0.090 2.497 4.480 -3.456 0.000 0.356 169 M C 1.125 177.566 176.300 0.235 0.000 1.448 169 M CA 0.986 56.403 55.300 0.195 0.000 0.993 169 M CB -0.903 31.787 32.600 0.151 0.000 1.934 169 M HN 1.103 nan 8.290 nan 0.000 0.461 170 A N 3.678 126.568 122.820 0.117 0.000 3.080 170 A HA -0.219 2.028 4.320 -3.456 0.000 0.254 170 A C 0.259 177.723 177.584 -0.201 0.000 1.277 170 A CA 0.858 52.869 52.037 -0.044 0.000 1.065 170 A CB -2.319 16.606 19.000 -0.125 0.000 1.160 170 A HN 0.731 nan 8.150 nan 0.000 0.886 171 F N 0.425 120.376 119.950 0.002 0.000 2.855 171 F HA 0.300 2.754 4.527 -3.454 0.000 0.317 171 F C 1.735 177.570 175.800 0.058 0.000 1.169 171 F CA 0.716 58.716 58.000 0.000 0.000 1.299 171 F CB 0.423 39.428 39.000 0.010 0.000 0.962 171 F HN 0.164 nan 8.300 nan 0.000 0.506 172 S N 0.400 116.177 115.700 0.128 0.000 2.359 172 S HA -0.211 2.185 4.470 -3.456 0.000 0.223 172 S C 2.223 176.874 174.600 0.084 0.000 1.039 172 S CA 1.534 59.791 58.200 0.096 0.000 1.042 172 S CB -0.264 62.961 63.200 0.042 0.000 0.915 172 S HN 0.443 nan 8.310 nan 0.000 0.439 173 L N -0.436 120.819 121.223 0.054 0.000 2.056 173 L HA -0.124 2.143 4.340 -3.456 0.000 0.207 173 L C 2.332 179.237 176.870 0.057 0.000 1.078 173 L CA 1.521 56.378 54.840 0.028 0.000 0.749 173 L CB -0.549 41.504 42.059 -0.010 0.000 0.901 173 L HN 0.355 nan 8.230 nan 0.000 0.433 174 Y N 0.910 121.211 120.300 0.001 0.000 2.128 174 Y HA -0.328 2.148 4.550 -3.457 0.000 0.284 174 Y C 2.570 178.518 175.900 0.081 0.000 1.154 174 Y CA 2.074 60.206 58.100 0.054 0.000 1.149 174 Y CB -0.420 38.139 38.460 0.165 0.000 0.976 174 Y HN 0.224 nan 8.280 nan 0.000 0.505 175 N N -0.066 118.707 118.700 0.122 0.000 2.120 175 N HA -0.217 2.450 4.740 -3.456 0.000 0.188 175 N C 1.845 177.359 175.510 0.006 0.000 1.024 175 N CA 1.810 54.889 53.050 0.047 0.000 0.852 175 N CB -0.205 38.379 38.487 0.161 0.000 1.003 175 N HN 0.466 nan 8.380 nan 0.000 0.424 176 M N 0.214 119.824 119.600 0.017 0.000 2.108 176 M HA -0.090 2.316 4.480 -3.456 0.000 0.261 176 M C 2.345 178.628 176.300 -0.027 0.000 1.066 176 M CA 1.752 57.056 55.300 0.006 0.000 1.107 176 M CB -0.534 32.062 32.600 -0.007 0.000 1.356 176 M HN 0.217 nan 8.290 nan 0.000 0.406 177 G N 0.425 109.171 108.800 -0.089 0.000 2.421 177 G HA2 -0.192 1.694 3.960 -3.456 0.000 0.216 177 G HA3 -0.192 1.694 3.960 -3.456 0.000 0.216 177 G C 1.659 176.466 174.900 -0.156 0.000 1.171 177 G CA 0.761 45.788 45.100 -0.120 0.000 0.775 177 G HN 0.235 nan 8.290 nan 0.000 0.543 178 K N 0.036 120.276 120.400 -0.267 0.000 2.148 178 K HA -0.018 2.228 4.320 -3.456 0.000 0.204 178 K C 2.064 178.570 176.600 -0.157 0.000 1.050 178 K CA 0.587 56.718 56.287 -0.259 0.000 0.942 178 K CB -0.515 31.748 32.500 -0.394 0.000 0.724 178 K HN 0.366 nan 8.250 nan 0.000 0.446 179 H N 0.595 119.591 119.070 -0.123 0.000 2.357 179 H HA 0.040 2.524 4.556 -3.453 0.000 0.301 179 H C 1.801 177.088 175.328 -0.068 0.000 1.082 179 H CA 1.450 57.452 56.048 -0.076 0.000 1.342 179 H CB 0.261 29.989 29.762 -0.057 0.000 1.389 179 H HN 0.153 nan 8.280 nan 0.000 0.511 180 A N 0.881 123.733 122.820 0.053 0.000 1.933 180 A HA -0.150 2.097 4.320 -3.456 0.000 0.218 180 A C 2.488 180.063 177.584 -0.015 0.000 1.175 180 A CA 1.284 53.323 52.037 0.005 0.000 0.628 180 A CB -0.765 18.218 19.000 -0.029 0.000 0.814 180 A HN 0.340 nan 8.150 nan 0.000 0.444 181 L N -0.130 121.069 121.223 -0.041 0.000 2.131 181 L HA -0.109 2.157 4.340 -3.456 0.000 0.210 181 L C 2.385 179.227 176.870 -0.047 0.000 1.092 181 L CA 1.644 56.455 54.840 -0.048 0.000 0.759 181 L CB -0.415 41.598 42.059 -0.077 0.000 0.903 181 L HN 0.173 nan 8.230 nan 0.000 0.435 182 V N -0.287 119.588 119.914 -0.065 0.000 2.295 182 V HA -0.216 1.830 4.120 -3.456 0.000 0.246 182 V C 2.600 178.684 176.094 -0.018 0.000 1.049 182 V CA 1.793 64.056 62.300 -0.061 0.000 1.024 182 V CB -1.599 30.157 31.823 -0.111 0.000 0.648 182 V HN 0.605 nan 8.190 nan 0.000 0.447 183 G N -0.095 108.710 108.800 0.007 0.000 2.440 183 G HA2 -0.274 1.612 3.960 -3.456 0.000 0.218 183 G HA3 -0.274 1.612 3.960 -3.456 0.000 0.218 183 G C 1.589 176.497 174.900 0.013 0.000 1.154 183 G CA 1.236 46.345 45.100 0.015 0.000 0.767 183 G HN 0.435 nan 8.290 nan 0.000 0.552 184 L N 1.015 122.246 121.223 0.014 0.000 2.017 184 L HA -0.029 2.238 4.340 -3.456 0.000 0.208 184 L C 2.925 179.809 176.870 0.024 0.000 1.073 184 L CA 2.705 57.570 54.840 0.041 0.000 0.745 184 L CB -1.090 41.004 42.059 0.058 0.000 0.894 184 L HN 0.202 nan 8.230 nan 0.000 0.432 185 T N -0.566 113.986 114.554 -0.002 0.000 2.684 185 T HA -0.246 2.031 4.350 -3.456 0.000 0.267 185 T C 1.820 176.515 174.700 -0.009 0.000 1.036 185 T CA 2.015 64.105 62.100 -0.017 0.000 1.148 185 T CB -0.231 68.618 68.868 -0.032 0.000 0.863 185 T HN 0.509 nan 8.240 nan 0.000 0.436 186 Q N 0.481 120.279 119.800 -0.004 0.000 2.083 186 Q HA -0.012 2.254 4.340 -3.456 0.000 0.198 186 Q C 2.817 178.823 176.000 0.011 0.000 0.969 186 Q CA 1.292 57.095 55.803 0.000 0.000 0.838 186 Q CB -0.166 28.573 28.738 0.002 0.000 0.900 186 Q HN 0.384 nan 8.270 nan 0.000 0.436 187 S N 1.015 116.728 115.700 0.021 0.000 2.356 187 S HA -0.174 2.222 4.470 -3.456 0.000 0.223 187 S C 2.087 176.714 174.600 0.044 0.000 1.032 187 S CA 1.162 59.383 58.200 0.035 0.000 1.005 187 S CB -0.300 62.928 63.200 0.047 0.000 0.867 187 S HN 0.497 nan 8.310 nan 0.000 0.449 188 A N 1.474 124.320 122.820 0.044 0.000 1.930 188 A HA 0.197 2.443 4.320 -3.456 0.000 0.217 188 A C 2.344 179.946 177.584 0.030 0.000 1.175 188 A CA 1.553 53.615 52.037 0.041 0.000 0.627 188 A CB -1.041 17.973 19.000 0.024 0.000 0.815 188 A HN 0.498 nan 8.150 nan 0.000 0.443 189 A N 0.004 122.830 122.820 0.011 0.000 1.883 189 A HA -0.121 2.126 4.320 -3.456 0.000 0.217 189 A C 2.185 179.776 177.584 0.012 0.000 1.186 189 A CA 1.654 53.692 52.037 0.001 0.000 0.624 189 A CB -0.627 18.362 19.000 -0.017 0.000 0.822 189 A HN 0.480 nan 8.150 nan 0.000 0.444 190 L N -1.327 119.905 121.223 0.016 0.000 2.027 190 L HA -0.161 2.105 4.340 -3.456 0.000 0.206 190 L C 2.696 179.592 176.870 0.044 0.000 1.074 190 L CA 1.830 56.681 54.840 0.019 0.000 0.745 190 L CB -0.517 41.552 42.059 0.016 0.000 0.898 190 L HN 0.593 nan 8.230 nan 0.000 0.433 191 E N 0.459 120.697 120.200 0.064 0.000 2.152 191 E HA -0.158 2.119 4.350 -3.456 0.000 0.192 191 E C 2.105 178.806 176.600 0.168 0.000 0.983 191 E CA 0.760 57.219 56.400 0.099 0.000 0.818 191 E CB 0.150 29.907 29.700 0.094 0.000 0.758 191 E HN 0.458 nan 8.360 nan 0.000 0.467 192 L N -0.212 121.103 121.223 0.154 0.000 2.585 192 L HA 0.237 2.504 4.340 -3.456 0.000 0.226 192 L C 2.311 179.322 176.870 0.235 0.000 1.113 192 L CA 0.257 55.246 54.840 0.249 0.000 0.876 192 L CB -0.024 42.121 42.059 0.142 0.000 1.072 192 L HN 0.140 nan 8.230 nan 0.000 0.468 193 A N 1.529 124.417 122.820 0.113 0.000 1.917 193 A HA -0.145 2.102 4.320 -3.456 0.000 0.219 193 A C -0.066 177.534 177.584 0.027 0.000 1.182 193 A CA 1.680 53.747 52.037 0.050 0.000 0.633 193 A CB -1.652 17.347 19.000 -0.002 0.000 0.819 193 A HN 0.287 nan 8.150 nan 0.000 0.448 194 P HA -0.121 nan 4.420 nan 0.000 0.221 194 P C 0.343 177.483 177.300 -0.267 0.000 1.145 194 P CA 0.971 63.960 63.100 -0.184 0.000 0.795 194 P CB -0.166 31.343 31.700 -0.319 0.000 0.775 195 Y N -1.857 118.453 120.300 0.018 0.000 2.466 195 Y HA 0.349 2.824 4.550 -3.458 0.000 0.272 195 Y C 1.876 177.795 175.900 0.032 0.000 1.169 195 Y CA 0.374 58.489 58.100 0.024 0.000 1.285 195 Y CB -0.532 37.947 38.460 0.032 0.000 1.078 195 Y HN -0.044 nan 8.280 nan 0.000 0.523 196 G N 1.160 110.041 108.800 0.134 0.000 2.153 196 G HA2 -0.316 1.571 3.960 -3.456 0.000 0.252 196 G HA3 -0.316 1.571 3.960 -3.456 0.000 0.252 196 G C -0.009 174.961 174.900 0.117 0.000 0.994 196 G CA 0.097 45.254 45.100 0.095 0.000 0.698 196 G HN 0.362 nan 8.290 nan 0.000 0.521 197 I N 1.100 121.766 120.570 0.160 0.000 2.312 197 I HA 0.334 2.431 4.170 -3.456 0.000 0.291 197 I C 1.084 177.250 176.117 0.082 0.000 1.031 197 I CA -0.609 60.787 61.300 0.161 0.000 1.293 197 I CB 0.690 38.829 38.000 0.231 0.000 1.403 197 I HN 0.047 nan 8.210 nan 0.000 0.484 198 R N 4.883 125.406 120.500 0.038 0.000 2.500 198 R HA 0.677 2.944 4.340 -3.456 0.000 0.275 198 R C -1.017 175.260 176.300 -0.040 0.000 1.051 198 R CA -0.689 55.403 56.100 -0.013 0.000 1.088 198 R CB 1.659 31.938 30.300 -0.034 0.000 1.063 198 R HN 0.343 nan 8.270 nan 0.000 0.511 199 V N 3.093 122.978 119.914 -0.048 0.000 2.524 199 V HA 0.355 2.401 4.120 -3.456 0.000 0.297 199 V C -0.608 175.451 176.094 -0.058 0.000 1.035 199 V CA -0.896 61.365 62.300 -0.066 0.000 0.867 199 V CB 1.516 33.308 31.823 -0.052 0.000 1.004 199 V HN 0.802 nan 8.190 nan 0.000 0.426 200 N N 2.089 120.750 118.700 -0.066 0.000 2.697 200 N HA 0.772 3.438 4.740 -3.456 0.000 0.272 200 N C -0.361 175.119 175.510 -0.049 0.000 1.381 200 N CA -0.403 52.618 53.050 -0.049 0.000 0.797 200 N CB 2.872 41.333 38.487 -0.044 0.000 1.523 200 N HN 0.800 nan 8.380 nan 0.000 0.518 201 G N -0.499 108.281 108.800 -0.034 0.000 2.563 201 G HA2 0.590 2.476 3.960 -3.456 0.000 0.302 201 G HA3 0.590 2.476 3.960 -3.456 0.000 0.302 201 G C -1.357 173.530 174.900 -0.021 0.000 1.301 201 G CA -0.320 44.758 45.100 -0.037 0.000 0.965 201 G HN 0.246 nan 8.290 nan 0.000 0.480 202 V N 0.508 120.407 119.914 -0.025 0.000 2.448 202 V HA 0.713 2.760 4.120 -3.456 0.000 0.295 202 V C 0.139 176.215 176.094 -0.030 0.000 1.025 202 V CA -0.708 61.582 62.300 -0.016 0.000 0.859 202 V CB 1.558 33.375 31.823 -0.010 0.000 0.988 202 V HN 1.147 nan 8.190 nan 0.000 0.431 203 A N 7.291 130.093 122.820 -0.030 0.000 2.399 203 A HA 0.830 3.076 4.320 -3.456 0.000 0.327 203 A C -2.784 174.776 177.584 -0.039 0.000 1.367 203 A CA -1.639 50.374 52.037 -0.041 0.000 0.842 203 A CB 0.662 19.635 19.000 -0.045 0.000 1.142 203 A HN 0.598 nan 8.150 nan 0.000 0.495 204 P HA 0.313 nan 4.420 nan 0.000 0.274 204 P C 0.964 178.229 177.300 -0.059 0.000 1.237 204 P CA 0.197 63.266 63.100 -0.052 0.000 0.793 204 P CB 1.339 33.001 31.700 -0.064 0.000 0.977 205 G N 0.234 108.999 108.800 -0.059 0.000 2.728 205 G HA2 0.197 2.084 3.960 -3.456 0.000 0.223 205 G HA3 0.197 2.084 3.960 -3.456 0.000 0.223 205 G C -0.420 174.423 174.900 -0.096 0.000 1.379 205 G CA 0.275 45.337 45.100 -0.063 0.000 0.870 205 G HN 0.523 nan 8.290 nan 0.000 0.591 206 V N 0.621 120.489 119.914 -0.078 0.000 2.531 206 V HA 0.704 2.750 4.120 -3.456 0.000 0.301 206 V C -0.393 175.656 176.094 -0.075 0.000 1.034 206 V CA -0.204 62.035 62.300 -0.101 0.000 0.865 206 V CB 1.544 33.322 31.823 -0.075 0.000 0.995 206 V HN 0.484 nan 8.190 nan 0.000 0.424 207 S N 4.876 120.518 115.700 -0.096 0.000 2.894 207 S HA 0.601 2.997 4.470 -3.456 0.000 0.298 207 S C -0.149 174.409 174.600 -0.069 0.000 1.054 207 S CA -0.837 57.321 58.200 -0.071 0.000 0.903 207 S CB 0.910 64.067 63.200 -0.072 0.000 1.356 207 S HN 0.770 nan 8.310 nan 0.000 0.626 208 L N 2.356 123.545 121.223 -0.057 0.000 2.908 208 L HA -0.079 2.188 4.340 -3.456 0.000 0.288 208 L C -0.514 176.320 176.870 -0.060 0.000 1.067 208 L CA 0.138 54.950 54.840 -0.046 0.000 1.021 208 L CB -0.770 41.264 42.059 -0.042 0.000 1.453 208 L HN 0.446 nan 8.230 nan 0.000 0.448 209 L N 6.469 127.670 121.223 -0.037 0.000 2.417 209 L HA 0.260 2.527 4.340 -3.456 0.000 0.268 209 L C -1.692 175.170 176.870 -0.014 0.000 1.158 209 L CA -1.848 52.973 54.840 -0.032 0.000 0.819 209 L CB 0.283 42.350 42.059 0.013 0.000 1.112 209 L HN 0.385 nan 8.230 nan 0.000 0.458 210 P HA -0.028 nan 4.420 nan 0.000 0.263 210 P C 0.867 178.182 177.300 0.025 0.000 1.195 210 P CA -0.142 62.965 63.100 0.012 0.000 0.762 210 P CB 0.633 32.353 31.700 0.034 0.000 0.799 211 V N 3.492 123.418 119.914 0.020 0.000 2.324 211 V HA -0.319 1.728 4.120 -3.456 0.000 0.250 211 V C 2.233 178.344 176.094 0.028 0.000 1.060 211 V CA 2.685 64.997 62.300 0.021 0.000 1.042 211 V CB -1.387 30.445 31.823 0.015 0.000 0.650 211 V HN 0.691 nan 8.190 nan 0.000 0.450 212 A N -1.004 121.835 122.820 0.033 0.000 2.119 212 A HA 0.039 2.286 4.320 -3.456 0.000 0.217 212 A C 1.434 179.046 177.584 0.048 0.000 1.153 212 A CA 0.413 52.472 52.037 0.037 0.000 0.692 212 A CB -0.379 18.643 19.000 0.037 0.000 0.799 212 A HN 0.548 nan 8.150 nan 0.000 0.458 213 M N 1.150 120.785 119.600 0.058 0.000 2.252 213 M HA 0.318 2.724 4.480 -3.456 0.000 0.348 213 M C 0.665 177.006 176.300 0.069 0.000 1.334 213 M CA 0.073 55.420 55.300 0.079 0.000 1.071 213 M CB 0.341 33.001 32.600 0.101 0.000 1.763 213 M HN 0.292 nan 8.290 nan 0.000 0.452 214 G N 3.932 112.773 108.800 0.068 0.000 2.265 214 G HA2 -0.013 1.873 3.960 -3.456 0.000 0.240 214 G HA3 -0.013 1.873 3.960 -3.456 0.000 0.240 214 G C 0.572 175.503 174.900 0.051 0.000 1.270 214 G CA -0.471 44.659 45.100 0.051 0.000 0.901 214 G HN 0.925 nan 8.290 nan 0.000 0.507 215 E N 1.347 121.569 120.200 0.036 0.000 2.160 215 E HA -0.177 2.100 4.350 -3.456 0.000 0.195 215 E C 2.464 179.077 176.600 0.022 0.000 0.991 215 E CA 1.375 57.794 56.400 0.032 0.000 0.810 215 E CB 0.041 29.753 29.700 0.021 0.000 0.742 215 E HN 0.901 nan 8.360 nan 0.000 0.466 216 E N 1.125 121.332 120.200 0.012 0.000 2.110 216 E HA -0.236 2.040 4.350 -3.456 0.000 0.193 216 E C 1.883 178.468 176.600 -0.025 0.000 0.988 216 E CA 1.255 57.650 56.400 -0.009 0.000 0.804 216 E CB -0.298 29.395 29.700 -0.011 0.000 0.745 216 E HN 0.398 nan 8.360 nan 0.000 0.458 217 E N 1.170 121.375 120.200 0.007 0.000 2.072 217 E HA -0.116 2.160 4.350 -3.456 0.000 0.190 217 E C 2.106 178.747 176.600 0.069 0.000 0.982 217 E CA 0.671 57.076 56.400 0.009 0.000 0.803 217 E CB 0.130 29.895 29.700 0.109 0.000 0.755 217 E HN 0.194 nan 8.360 nan 0.000 0.453 218 K N 0.560 121.038 120.400 0.130 0.000 2.044 218 K HA -0.188 2.058 4.320 -3.456 0.000 0.210 218 K C 1.821 178.488 176.600 0.112 0.000 1.049 218 K CA 1.707 58.099 56.287 0.175 0.000 0.927 218 K CB -0.132 32.432 32.500 0.107 0.000 0.713 218 K HN 0.147 nan 8.250 nan 0.000 0.443 219 D N 0.638 121.056 120.400 0.031 0.000 2.144 219 D HA -0.165 2.402 4.640 -3.456 0.000 0.199 219 D C 1.748 178.013 176.300 -0.060 0.000 0.984 219 D CA 0.913 54.910 54.000 -0.004 0.000 0.834 219 D CB -0.076 40.713 40.800 -0.018 0.000 0.955 219 D HN 0.155 nan 8.370 nan 0.000 0.465 220 K N -0.036 120.266 120.400 -0.165 0.000 2.032 220 K HA -0.175 2.072 4.320 -3.456 0.000 0.209 220 K C 2.067 178.463 176.600 -0.341 0.000 1.048 220 K CA 1.182 57.261 56.287 -0.346 0.000 0.927 220 K CB -0.307 31.834 32.500 -0.599 0.000 0.712 220 K HN 0.262 nan 8.250 nan 0.000 0.441 221 W N 0.721 122.018 121.300 -0.006 0.000 2.453 221 W HA 0.037 2.624 4.660 -3.456 0.000 0.289 221 W C 2.496 179.005 176.519 -0.018 0.000 1.215 221 W CA 0.231 57.569 57.345 -0.013 0.000 1.297 221 W CB -0.109 29.341 29.460 -0.016 0.000 1.113 221 W HN 0.061 nan 8.180 nan 0.000 0.551 222 R N 0.558 121.164 120.500 0.176 0.000 2.091 222 R HA -0.126 2.141 4.340 -3.456 0.000 0.238 222 R C 2.096 178.427 176.300 0.052 0.000 1.136 222 R CA 1.485 57.641 56.100 0.094 0.000 0.959 222 R CB -0.458 29.878 30.300 0.060 0.000 0.856 222 R HN 0.152 nan 8.270 nan 0.000 0.437 223 R N 0.573 121.086 120.500 0.021 0.000 2.241 223 R HA -0.086 2.181 4.340 -3.456 0.000 0.224 223 R C 1.688 177.989 176.300 0.001 0.000 1.101 223 R CA 0.977 57.074 56.100 -0.004 0.000 0.995 223 R CB 0.031 30.311 30.300 -0.034 0.000 0.870 223 R HN 0.223 nan 8.270 nan 0.000 0.463 224 K N 0.143 120.562 120.400 0.030 0.000 2.366 224 K HA 0.050 2.297 4.320 -3.456 0.000 0.198 224 K C 0.258 176.875 176.600 0.027 0.000 1.044 224 K CA 0.353 56.662 56.287 0.036 0.000 0.973 224 K CB 0.472 33.031 32.500 0.100 0.000 0.767 224 K HN -0.071 nan 8.250 nan 0.000 0.475 225 V N 3.262 123.195 119.914 0.031 0.000 2.427 225 V HA 0.040 2.087 4.120 -3.456 0.000 0.268 225 V C -1.699 174.395 176.094 0.001 0.000 1.046 225 V CA -1.229 61.081 62.300 0.016 0.000 0.970 225 V CB 1.059 32.894 31.823 0.020 0.000 1.001 225 V HN 0.007 nan 8.190 nan 0.000 0.476 226 P HA -0.119 nan 4.420 nan 0.000 0.215 226 P C 0.546 177.840 177.300 -0.010 0.000 1.157 226 P CA 0.704 63.795 63.100 -0.015 0.000 0.868 226 P CB 0.187 31.876 31.700 -0.019 0.000 0.788 227 L N -0.366 120.851 121.223 -0.009 0.000 2.356 227 L HA 0.440 2.707 4.340 -3.456 0.000 0.282 227 L C 1.134 178.000 176.870 -0.006 0.000 1.132 227 L CA 0.494 55.328 54.840 -0.009 0.000 0.923 227 L CB -1.092 40.960 42.059 -0.011 0.000 1.278 227 L HN 0.318 nan 8.230 nan 0.000 0.436 228 G N 3.004 111.801 108.800 -0.006 0.000 2.199 228 G HA2 -0.335 1.552 3.960 -3.456 0.000 0.254 228 G HA3 -0.335 1.552 3.960 -3.456 0.000 0.254 228 G C 0.626 175.526 174.900 -0.000 0.000 0.982 228 G CA 0.032 45.130 45.100 -0.004 0.000 0.632 228 G HN 0.602 nan 8.290 nan 0.000 0.529 229 R N -1.561 118.940 120.500 0.002 0.000 3.416 229 R HA -0.150 2.117 4.340 -3.456 0.000 0.263 229 R C 0.430 176.737 176.300 0.013 0.000 1.053 229 R CA 1.752 57.856 56.100 0.007 0.000 0.705 229 R CB -1.528 28.772 30.300 0.001 0.000 1.124 229 R HN 1.077 nan 8.270 nan 0.000 0.444 230 R N 0.465 120.973 120.500 0.014 0.000 2.707 230 R HA 0.311 2.577 4.340 -3.456 0.000 0.272 230 R C -0.839 175.470 176.300 0.015 0.000 1.011 230 R CA -0.878 55.232 56.100 0.016 0.000 0.893 230 R CB 0.979 31.283 30.300 0.007 0.000 1.233 230 R HN 0.168 nan 8.270 nan 0.000 0.464 231 E N 2.900 123.110 120.200 0.016 0.000 2.374 231 E HA 0.406 2.682 4.350 -3.456 0.000 0.260 231 E C -0.706 175.890 176.600 -0.008 0.000 1.101 231 E CA -0.390 56.012 56.400 0.004 0.000 0.907 231 E CB 0.933 30.634 29.700 0.001 0.000 1.014 231 E HN 0.628 nan 8.360 nan 0.000 0.427 232 A N 2.340 125.149 122.820 -0.018 0.000 2.462 232 A HA 0.253 2.499 4.320 -3.456 0.000 0.243 232 A C 0.563 178.136 177.584 -0.020 0.000 1.076 232 A CA 0.069 52.094 52.037 -0.019 0.000 0.773 232 A CB -0.094 18.890 19.000 -0.026 0.000 1.010 232 A HN 0.746 nan 8.150 nan 0.000 0.493 233 S N 1.628 117.319 115.700 -0.015 0.000 2.584 233 S HA 0.409 2.805 4.470 -3.456 0.000 0.270 233 S C 1.315 175.905 174.600 -0.017 0.000 1.346 233 S CA -0.137 58.054 58.200 -0.014 0.000 1.018 233 S CB 1.028 64.223 63.200 -0.009 0.000 0.899 233 S HN 1.624 nan 8.310 nan 0.000 0.542 234 A N 1.149 123.959 122.820 -0.017 0.000 1.940 234 A HA -0.080 2.167 4.320 -3.456 0.000 0.219 234 A C 1.999 179.576 177.584 -0.011 0.000 1.176 234 A CA 1.786 53.813 52.037 -0.017 0.000 0.631 234 A CB -1.113 17.878 19.000 -0.014 0.000 0.814 234 A HN 0.905 nan 8.150 nan 0.000 0.446 235 E N -0.061 120.135 120.200 -0.007 0.000 2.110 235 E HA -0.191 2.086 4.350 -3.456 0.000 0.193 235 E C 2.191 178.790 176.600 -0.003 0.000 0.988 235 E CA 1.523 57.922 56.400 -0.002 0.000 0.804 235 E CB -0.280 29.421 29.700 0.000 0.000 0.745 235 E HN 0.762 nan 8.360 nan 0.000 0.458 236 Q N -0.206 119.590 119.800 -0.007 0.000 2.084 236 Q HA -0.142 2.124 4.340 -3.456 0.000 0.202 236 Q C 1.953 177.948 176.000 -0.009 0.000 0.978 236 Q CA 0.933 56.731 55.803 -0.009 0.000 0.844 236 Q CB -0.047 28.683 28.738 -0.013 0.000 0.898 236 Q HN 0.277 nan 8.270 nan 0.000 0.426 237 I N 0.653 121.215 120.570 -0.012 0.000 2.179 237 I HA -0.222 1.874 4.170 -3.456 0.000 0.242 237 I C 2.360 178.474 176.117 -0.005 0.000 1.088 237 I CA 1.353 62.645 61.300 -0.013 0.000 1.357 237 I CB -1.641 36.347 38.000 -0.021 0.000 1.051 237 I HN 0.126 nan 8.210 nan 0.000 0.409 238 A N 0.618 123.435 122.820 -0.004 0.000 1.940 238 A HA -0.233 2.013 4.320 -3.456 0.000 0.219 238 A C 1.996 179.588 177.584 0.013 0.000 1.176 238 A CA 1.953 53.989 52.037 -0.001 0.000 0.631 238 A CB -0.659 18.341 19.000 -0.001 0.000 0.814 238 A HN 0.363 nan 8.150 nan 0.000 0.446 239 D N 0.022 120.433 120.400 0.018 0.000 2.149 239 D HA -0.103 2.464 4.640 -3.456 0.000 0.198 239 D C 2.177 178.517 176.300 0.067 0.000 0.990 239 D CA 1.553 55.573 54.000 0.035 0.000 0.839 239 D CB -0.327 40.484 40.800 0.017 0.000 0.948 239 D HN 0.457 nan 8.370 nan 0.000 0.460 240 A N 0.334 123.186 122.820 0.055 0.000 1.968 240 A HA -0.077 2.169 4.320 -3.456 0.000 0.217 240 A C 2.514 180.170 177.584 0.120 0.000 1.169 240 A CA 0.805 52.903 52.037 0.101 0.000 0.638 240 A CB -0.484 18.552 19.000 0.059 0.000 0.812 240 A HN 0.137 nan 8.150 nan 0.000 0.446 241 V N 0.670 120.614 119.914 0.049 0.000 2.295 241 V HA -0.241 1.805 4.120 -3.456 0.000 0.246 241 V C 2.429 178.525 176.094 0.002 0.000 1.049 241 V CA 1.678 63.982 62.300 0.006 0.000 1.024 241 V CB -0.658 31.146 31.823 -0.032 0.000 0.648 241 V HN 0.503 nan 8.190 nan 0.000 0.447 242 I N -0.272 120.315 120.570 0.029 0.000 2.208 242 I HA -0.257 1.840 4.170 -3.456 0.000 0.245 242 I C 2.385 178.553 176.117 0.085 0.000 1.097 242 I CA 1.962 63.285 61.300 0.040 0.000 1.363 242 I CB -1.181 36.855 38.000 0.060 0.000 1.051 242 I HN 0.395 nan 8.210 nan 0.000 0.413 243 F N 1.876 121.824 119.950 -0.002 0.000 2.069 243 F HA -0.211 4.326 4.527 0.017 0.000 0.298 243 F C 2.383 178.188 175.800 0.009 0.000 1.113 243 F CA 1.653 59.658 58.000 0.007 0.000 1.214 243 F CB -0.615 38.387 39.000 0.004 0.000 0.978 243 F HN -0.080 nan 8.300 nan 0.000 0.474 244 L N 0.198 121.307 121.223 -0.189 0.000 2.131 244 L HA -0.169 2.098 4.340 -3.456 0.000 0.210 244 L C 2.400 179.130 176.870 -0.233 0.000 1.092 244 L CA 1.312 55.978 54.840 -0.291 0.000 0.759 244 L CB -0.735 41.271 42.059 -0.088 0.000 0.903 244 L HN 0.319 nan 8.230 nan 0.000 0.435 245 V N -3.907 115.921 119.914 -0.143 0.000 3.406 245 V HA 0.071 2.118 4.120 -3.456 0.000 0.263 245 V C 1.371 177.445 176.094 -0.033 0.000 1.172 245 V CA 0.272 62.523 62.300 -0.081 0.000 1.140 245 V CB -0.556 31.212 31.823 -0.091 0.000 0.784 245 V HN 0.388 nan 8.190 nan 0.000 0.467 246 S N 0.679 116.324 115.700 -0.090 0.000 2.645 246 S HA 0.532 2.929 4.470 -3.456 0.000 0.266 246 S C 1.491 176.049 174.600 -0.069 0.000 1.258 246 S CA 0.196 58.373 58.200 -0.038 0.000 0.990 246 S CB 0.963 64.152 63.200 -0.018 0.000 0.967 246 S HN 0.624 nan 8.310 nan 0.000 0.556 247 G N 0.372 109.160 108.800 -0.020 0.000 2.498 247 G HA2 -0.090 1.797 3.960 -3.456 0.000 0.219 247 G HA3 -0.090 1.797 3.960 -3.456 0.000 0.219 247 G C 1.122 176.009 174.900 -0.023 0.000 1.119 247 G CA 0.589 45.680 45.100 -0.015 0.000 0.766 247 G HN 0.713 nan 8.290 nan 0.000 0.552 248 S N 0.058 115.738 115.700 -0.034 0.000 2.607 248 S HA 0.337 2.733 4.470 -3.456 0.000 0.224 248 S C 1.615 176.154 174.600 -0.103 0.000 0.969 248 S CA 0.522 58.733 58.200 0.017 0.000 0.927 248 S CB 0.259 63.566 63.200 0.179 0.000 0.772 248 S HN 0.557 nan 8.310 nan 0.000 0.533 249 A N 0.293 122.949 122.820 -0.273 0.000 2.610 249 A HA 0.338 2.585 4.320 -3.456 0.000 0.291 249 A C 1.118 178.626 177.584 -0.127 0.000 1.116 249 A CA -0.374 51.452 52.037 -0.352 0.000 0.963 249 A CB 0.093 18.618 19.000 -0.792 0.000 1.220 249 A HN 0.303 nan 8.150 nan 0.000 0.530 250 Q N -1.476 118.304 119.800 -0.032 0.000 2.488 250 Q HA -0.070 2.196 4.340 -3.456 0.000 0.211 250 Q C 0.792 176.849 176.000 0.096 0.000 0.967 250 Q CA 1.028 56.844 55.803 0.021 0.000 0.926 250 Q CB -0.092 28.666 28.738 0.034 0.000 0.992 250 Q HN 0.812 nan 8.270 nan 0.000 0.506 251 Y N -0.274 120.009 120.300 -0.027 0.000 2.467 251 Y HA 0.250 2.715 4.550 -3.474 0.000 0.250 251 Y C 0.073 175.968 175.900 -0.007 0.000 1.155 251 Y CA -0.339 57.756 58.100 -0.008 0.000 1.249 251 Y CB 0.793 39.257 38.460 0.006 0.000 1.146 251 Y HN -0.117 nan 8.280 nan 0.000 0.524 252 I N 1.110 121.692 120.570 0.020 0.000 2.312 252 I HA 0.223 2.319 4.170 -3.456 0.000 0.291 252 I C 0.073 176.146 176.117 -0.073 0.000 1.031 252 I CA 0.035 61.325 61.300 -0.016 0.000 1.293 252 I CB 1.035 39.035 38.000 0.001 0.000 1.403 252 I HN -0.063 nan 8.210 nan 0.000 0.484 253 T N 3.653 118.152 114.554 -0.091 0.000 2.956 253 T HA 0.535 2.811 4.350 -3.456 0.000 0.312 253 T C 0.390 175.055 174.700 -0.058 0.000 1.151 253 T CA 0.308 62.362 62.100 -0.078 0.000 1.024 253 T CB 1.477 70.290 68.868 -0.091 0.000 1.140 253 T HN 0.932 nan 8.240 nan 0.000 0.473 254 G N 2.418 111.194 108.800 -0.041 0.000 2.148 254 G HA2 -0.204 1.683 3.960 -3.456 0.000 0.254 254 G HA3 -0.204 1.683 3.960 -3.456 0.000 0.254 254 G C 0.130 175.019 174.900 -0.018 0.000 0.981 254 G CA 0.415 45.498 45.100 -0.028 0.000 0.670 254 G HN 0.935 nan 8.290 nan 0.000 0.528 255 S N -0.367 115.326 115.700 -0.012 0.000 2.525 255 S HA 0.734 3.130 4.470 -3.456 0.000 0.290 255 S C 0.183 174.785 174.600 0.002 0.000 1.152 255 S CA -0.421 57.782 58.200 0.005 0.000 1.072 255 S CB 1.482 64.700 63.200 0.030 0.000 1.027 255 S HN 0.370 nan 8.310 nan 0.000 0.500 256 I N 3.361 123.931 120.570 0.001 0.000 2.382 256 I HA 0.370 2.467 4.170 -3.456 0.000 0.285 256 I C -0.734 175.385 176.117 0.004 0.000 1.007 256 I CA -0.313 60.982 61.300 -0.008 0.000 1.142 256 I CB 1.010 38.992 38.000 -0.029 0.000 1.289 256 I HN 0.453 nan 8.210 nan 0.000 0.453 257 I N 6.735 127.315 120.570 0.017 0.000 2.312 257 I HA 0.201 2.298 4.170 -3.456 0.000 0.291 257 I C 0.342 176.460 176.117 0.001 0.000 1.031 257 I CA -0.575 60.738 61.300 0.022 0.000 1.293 257 I CB 0.440 38.474 38.000 0.056 0.000 1.403 257 I HN 0.442 nan 8.210 nan 0.000 0.484 258 K N 5.315 125.710 120.400 -0.008 0.000 2.368 258 K HA 0.280 2.526 4.320 -3.456 0.000 0.282 258 K C -0.545 176.045 176.600 -0.018 0.000 1.035 258 K CA -0.187 56.090 56.287 -0.017 0.000 0.973 258 K CB 1.194 33.684 32.500 -0.018 0.000 0.957 258 K HN 0.371 nan 8.250 nan 0.000 0.474 259 V N 4.274 124.176 119.914 -0.021 0.000 2.260 259 V HA 0.047 2.094 4.120 -3.456 0.000 0.263 259 V C -0.216 175.862 176.094 -0.026 0.000 1.036 259 V CA -0.417 61.869 62.300 -0.023 0.000 0.874 259 V CB 0.331 32.142 31.823 -0.020 0.000 1.116 259 V HN 0.897 nan 8.190 nan 0.000 0.454 260 D N 1.404 121.790 120.400 -0.024 0.000 2.539 260 D HA 0.143 2.710 4.640 -3.456 0.000 0.232 260 D C 1.348 177.637 176.300 -0.017 0.000 1.256 260 D CA 0.385 54.371 54.000 -0.023 0.000 0.810 260 D CB 0.601 41.386 40.800 -0.024 0.000 1.090 260 D HN 0.573 nan 8.370 nan 0.000 0.519 261 G N 0.594 109.384 108.800 -0.017 0.000 2.233 261 G HA2 -0.095 1.791 3.960 -3.456 0.000 0.270 261 G HA3 -0.095 1.791 3.960 -3.456 0.000 0.270 261 G C 1.276 176.168 174.900 -0.012 0.000 1.011 261 G CA 0.851 45.942 45.100 -0.014 0.000 0.762 261 G HN 1.467 nan 8.290 nan 0.000 0.511 262 G N -1.861 106.932 108.800 -0.013 0.000 2.176 262 G HA2 -0.160 1.726 3.960 -3.456 0.000 0.253 262 G HA3 -0.160 1.726 3.960 -3.456 0.000 0.253 262 G C 1.167 176.060 174.900 -0.011 0.000 0.979 262 G CA 1.050 46.143 45.100 -0.012 0.000 0.641 262 G HN 1.596 nan 8.290 nan 0.000 0.530 263 L N 2.172 123.391 121.223 -0.008 0.000 2.042 263 L HA 0.002 2.268 4.340 -3.456 0.000 0.210 263 L C 2.892 179.763 176.870 0.000 0.000 1.076 263 L CA 3.394 58.233 54.840 -0.001 0.000 0.749 263 L CB -0.618 41.443 42.059 0.003 0.000 0.893 263 L HN 0.811 nan 8.230 nan 0.000 0.432 264 S N -1.496 114.203 115.700 -0.002 0.000 2.507 264 S HA -0.101 2.295 4.470 -3.456 0.000 0.235 264 S C 1.766 176.371 174.600 0.010 0.000 0.988 264 S CA 1.075 59.278 58.200 0.004 0.000 0.944 264 S CB -0.772 62.426 63.200 -0.003 0.000 0.762 264 S HN 0.537 nan 8.310 nan 0.000 0.526 265 L N 1.224 122.449 121.223 0.003 0.000 2.567 265 L HA 0.269 2.536 4.340 -3.456 0.000 0.225 265 L C -0.006 176.863 176.870 -0.003 0.000 1.119 265 L CA -0.157 54.687 54.840 0.007 0.000 0.871 265 L CB 0.058 42.118 42.059 0.003 0.000 1.036 265 L HN 0.172 nan 8.230 nan 0.000 0.459 266 V N 0.832 120.730 119.914 -0.026 0.000 2.432 266 V HA 0.047 2.093 4.120 -3.456 0.000 0.271 266 V C 0.228 176.283 176.094 -0.065 0.000 1.046 266 V CA -0.765 61.475 62.300 -0.100 0.000 0.945 266 V CB 0.212 31.979 31.823 -0.093 0.000 0.992 266 V HN 0.366 nan 8.190 nan 0.000 0.471 267 H N 3.592 122.678 119.070 0.026 0.000 2.660 267 H HA 0.693 3.176 4.556 -3.456 0.000 0.374 267 H C 0.512 175.860 175.328 0.032 0.000 1.291 267 H CA -0.033 56.032 56.048 0.028 0.000 1.437 267 H CB 0.268 30.043 29.762 0.022 0.000 1.509 267 H HN 0.739 nan 8.280 nan 0.000 0.614 268 A N 0.000 122.982 122.820 0.270 0.000 2.254 268 A HA 0.000 2.246 4.320 -3.456 0.000 0.244 268 A CA 0.000 52.150 52.037 0.188 0.000 0.836 268 A CB 0.000 19.077 19.000 0.128 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486