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 3jq7_1_B DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVXQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XXKTVETQVA 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 0.000 176.537 176.600 -0.106 0.000 1.382 2 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 2 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 3 A N 4.347 127.088 122.820 -0.132 0.000 2.363 3 A HA 0.665 3.585 4.320 -2.334 0.000 0.270 3 A C -2.202 175.236 177.584 -0.242 0.000 1.121 3 A CA -1.040 50.871 52.037 -0.210 0.000 0.800 3 A CB 0.004 18.870 19.000 -0.223 0.000 1.052 3 A HN 0.415 nan 8.150 nan 0.000 0.493 4 P HA 0.427 nan 4.420 nan 0.000 0.274 4 P C -0.560 176.606 177.300 -0.222 0.000 1.256 4 P CA -0.086 62.831 63.100 -0.306 0.000 0.795 4 P CB 1.020 32.424 31.700 -0.494 0.000 1.038 5 A N 0.129 122.928 122.820 -0.035 0.000 2.386 5 A HA 0.751 3.671 4.320 -2.334 0.000 0.311 5 A C -0.989 176.705 177.584 0.183 0.000 1.068 5 A CA -0.646 51.394 52.037 0.004 0.000 0.743 5 A CB 1.424 20.404 19.000 -0.034 0.000 1.258 5 A HN 0.587 nan 8.150 nan 0.000 0.429 6 A N 1.162 124.075 122.820 0.155 0.000 2.386 6 A HA 0.698 3.618 4.320 -2.334 0.000 0.311 6 A C -0.951 176.691 177.584 0.097 0.000 1.068 6 A CA -0.469 51.620 52.037 0.085 0.000 0.743 6 A CB 1.380 20.323 19.000 -0.095 0.000 1.258 6 A HN 1.163 nan 8.150 nan 0.000 0.429 7 V N 2.333 122.299 119.914 0.087 0.000 2.407 7 V HA 0.452 3.172 4.120 -2.334 0.000 0.278 7 V C -0.369 175.748 176.094 0.037 0.000 1.037 7 V CA -0.324 62.031 62.300 0.090 0.000 0.900 7 V CB 1.358 33.239 31.823 0.097 0.000 0.983 7 V HN 0.625 nan 8.190 nan 0.000 0.459 8 V N 4.389 124.342 119.914 0.064 0.000 2.444 8 V HA 0.436 3.155 4.120 -2.334 0.000 0.294 8 V C 0.356 176.515 176.094 0.107 0.000 1.022 8 V CA -0.581 61.747 62.300 0.047 0.000 0.850 8 V CB 2.086 33.929 31.823 0.034 0.000 0.992 8 V HN 0.999 nan 8.190 nan 0.000 0.426 9 T N 0.710 115.310 114.554 0.076 0.000 2.909 9 T HA 0.552 3.502 4.350 -2.334 0.000 0.289 9 T C 0.989 175.847 174.700 0.263 0.000 1.005 9 T CA 0.272 62.468 62.100 0.161 0.000 1.084 9 T CB 1.393 70.209 68.868 -0.087 0.000 0.975 9 T HN 1.895 nan 8.240 nan 0.000 0.509 10 G N 1.029 110.124 108.800 0.493 0.000 2.338 10 G HA2 -0.020 2.540 3.960 -2.334 0.000 0.296 10 G HA3 -0.020 2.540 3.960 -2.334 0.000 0.296 10 G C 0.649 175.639 174.900 0.149 0.000 1.040 10 G CA 0.002 45.251 45.100 0.249 0.000 1.004 10 G HN 1.533 nan 8.290 nan 0.000 0.509 11 A N -0.931 121.976 122.820 0.146 0.000 2.345 11 A HA 0.715 3.635 4.320 -2.334 0.000 0.225 11 A C 2.312 179.931 177.584 0.058 0.000 1.243 11 A CA 1.252 53.344 52.037 0.091 0.000 0.875 11 A CB -0.059 18.999 19.000 0.096 0.000 0.929 11 A HN 1.716 nan 8.150 nan 0.000 0.502 12 A N 0.562 123.417 122.820 0.058 0.000 1.968 12 A HA 0.145 3.064 4.320 -2.334 0.000 0.217 12 A C 1.195 178.776 177.584 -0.005 0.000 1.169 12 A CA 1.331 53.372 52.037 0.007 0.000 0.638 12 A CB -0.052 18.940 19.000 -0.013 0.000 0.812 12 A HN 0.600 nan 8.150 nan 0.000 0.446 13 K N -3.337 117.070 120.400 0.012 0.000 2.466 13 K HA 0.645 3.565 4.320 -2.334 0.000 0.277 13 K C -0.018 176.584 176.600 0.003 0.000 1.039 13 K CA -0.869 55.419 56.287 0.001 0.000 0.904 13 K CB 1.359 33.857 32.500 -0.003 0.000 1.506 13 K HN 0.067 nan 8.250 nan 0.000 0.441 14 R N -0.586 119.909 120.500 -0.007 0.000 3.853 14 R HA -0.298 2.642 4.340 -2.334 0.000 0.440 14 R C 1.721 178.012 176.300 -0.015 0.000 0.241 14 R CA 1.830 57.921 56.100 -0.015 0.000 1.395 14 R CB -1.841 28.447 30.300 -0.019 0.000 0.984 14 R HN 0.679 nan 8.270 nan 0.000 0.570 15 I N 0.251 120.808 120.570 -0.021 0.000 2.202 15 I HA -0.153 2.617 4.170 -2.334 0.000 0.242 15 I C 2.546 178.657 176.117 -0.009 0.000 1.091 15 I CA 1.780 63.067 61.300 -0.022 0.000 1.368 15 I CB -0.596 37.383 38.000 -0.036 0.000 1.058 15 I HN 0.745 nan 8.210 nan 0.000 0.410 16 G N 0.511 109.314 108.800 0.005 0.000 2.440 16 G HA2 -0.291 2.269 3.960 -2.334 0.000 0.218 16 G HA3 -0.291 2.269 3.960 -2.334 0.000 0.218 16 G C 1.774 176.684 174.900 0.016 0.000 1.154 16 G CA 0.700 45.811 45.100 0.019 0.000 0.767 16 G HN 0.268 nan 8.290 nan 0.000 0.552 17 R N 0.496 121.004 120.500 0.012 0.000 2.083 17 R HA -0.031 2.909 4.340 -2.334 0.000 0.237 17 R C 2.863 179.162 176.300 -0.001 0.000 1.137 17 R CA 1.572 57.675 56.100 0.005 0.000 0.951 17 R CB -0.383 29.915 30.300 -0.003 0.000 0.851 17 R HN 0.301 nan 8.270 nan 0.000 0.434 18 A N 0.839 123.656 122.820 -0.004 0.000 1.930 18 A HA -0.111 2.808 4.320 -2.334 0.000 0.217 18 A C 2.136 179.718 177.584 -0.004 0.000 1.175 18 A CA 1.257 53.292 52.037 -0.004 0.000 0.627 18 A CB -0.424 18.571 19.000 -0.009 0.000 0.815 18 A HN 0.351 nan 8.150 nan 0.000 0.443 19 I N -0.202 120.362 120.570 -0.009 0.000 2.142 19 I HA -0.299 2.471 4.170 -2.334 0.000 0.240 19 I C 3.030 179.135 176.117 -0.020 0.000 1.078 19 I CA 1.132 62.419 61.300 -0.021 0.000 1.343 19 I CB -0.452 37.531 38.000 -0.029 0.000 1.046 19 I HN 0.355 nan 8.210 nan 0.000 0.405 20 A N 0.511 123.329 122.820 -0.004 0.000 1.892 20 A HA -0.202 2.717 4.320 -2.334 0.000 0.218 20 A C 2.446 180.052 177.584 0.037 0.000 1.188 20 A CA 2.194 54.240 52.037 0.014 0.000 0.631 20 A CB -1.159 17.857 19.000 0.026 0.000 0.822 20 A HN 0.260 nan 8.150 nan 0.000 0.447 21 V N -0.022 119.906 119.914 0.024 0.000 2.287 21 V HA -0.287 2.432 4.120 -2.334 0.000 0.248 21 V C 2.526 178.665 176.094 0.076 0.000 1.053 21 V CA 2.444 64.769 62.300 0.041 0.000 1.027 21 V CB -0.609 31.224 31.823 0.015 0.000 0.646 21 V HN 0.540 nan 8.190 nan 0.000 0.447 22 K N -0.634 119.791 120.400 0.042 0.000 2.103 22 K HA -0.029 2.891 4.320 -2.334 0.000 0.204 22 K C 2.126 178.754 176.600 0.047 0.000 1.052 22 K CA 1.024 57.335 56.287 0.040 0.000 0.945 22 K CB -0.197 32.314 32.500 0.017 0.000 0.722 22 K HN 0.365 nan 8.250 nan 0.000 0.443 23 L N 0.205 121.434 121.223 0.010 0.000 2.017 23 L HA -0.243 2.697 4.340 -2.334 0.000 0.208 23 L C 2.715 179.675 176.870 0.148 0.000 1.073 23 L CA 1.355 56.178 54.840 -0.027 0.000 0.745 23 L CB -0.650 41.282 42.059 -0.212 0.000 0.894 23 L HN 0.380 nan 8.230 nan 0.000 0.432 24 H N 0.416 119.515 119.070 0.048 0.000 2.319 24 H HA -0.201 2.954 4.556 -2.334 0.000 0.299 24 H C 2.185 177.543 175.328 0.051 0.000 1.092 24 H CA 2.007 58.087 56.048 0.053 0.000 1.302 24 H CB 0.166 29.941 29.762 0.022 0.000 1.373 24 H HN 0.446 nan 8.280 nan 0.000 0.497 25 Q N -0.589 119.289 119.800 0.130 0.000 2.226 25 Q HA -0.090 2.850 4.340 -2.334 0.000 0.204 25 Q C 2.045 178.061 176.000 0.026 0.000 0.975 25 Q CA 1.742 57.585 55.803 0.066 0.000 0.866 25 Q CB 0.131 28.916 28.738 0.080 0.000 0.915 25 Q HN 0.390 nan 8.270 nan 0.000 0.440 26 T N -1.275 113.320 114.554 0.068 0.000 3.055 26 T HA 0.052 3.002 4.350 -2.334 0.000 0.265 26 T C 1.086 175.798 174.700 0.019 0.000 1.111 26 T CA 1.020 63.172 62.100 0.086 0.000 1.118 26 T CB 0.194 69.177 68.868 0.192 0.000 0.909 26 T HN 0.600 nan 8.240 nan 0.000 0.501 27 G N -0.038 108.737 108.800 -0.042 0.000 2.183 27 G HA2 -0.162 2.398 3.960 -2.334 0.000 0.168 27 G HA3 -0.162 2.398 3.960 -2.334 0.000 0.168 27 G C -0.184 174.564 174.900 -0.253 0.000 1.008 27 G CA -0.792 44.199 45.100 -0.182 0.000 0.677 27 G HN 0.454 nan 8.290 nan 0.000 0.498 28 Y N 1.393 121.575 120.300 -0.197 0.000 2.346 28 Y HA 0.578 3.726 4.550 -2.338 0.000 0.330 28 Y C 1.476 177.217 175.900 -0.265 0.000 1.178 28 Y CA -0.171 57.813 58.100 -0.192 0.000 1.331 28 Y CB 0.606 38.998 38.460 -0.112 0.000 1.253 28 Y HN 0.104 nan 8.280 nan 0.000 0.529 29 R N 1.610 121.960 120.500 -0.250 0.000 2.441 29 R HA 0.553 3.493 4.340 -2.334 0.000 0.284 29 R C -1.224 174.853 176.300 -0.371 0.000 1.070 29 R CA -0.599 55.183 56.100 -0.531 0.000 1.047 29 R CB 0.856 30.381 30.300 -1.291 0.000 1.016 29 R HN 0.354 nan 8.270 nan 0.000 0.477 30 V N 3.059 122.898 119.914 -0.125 0.000 2.656 30 V HA 0.273 2.993 4.120 -2.334 0.000 0.307 30 V C -0.435 175.856 176.094 0.328 0.000 1.051 30 V CA -0.894 61.480 62.300 0.123 0.000 0.893 30 V CB 2.318 34.220 31.823 0.132 0.000 0.999 30 V HN 0.440 nan 8.190 nan 0.000 0.426 31 V N 5.816 125.917 119.914 0.312 0.000 2.350 31 V HA 0.430 3.150 4.120 -2.334 0.000 0.276 31 V C -0.037 176.178 176.094 0.202 0.000 1.028 31 V CA -0.250 62.216 62.300 0.277 0.000 0.860 31 V CB 1.351 33.312 31.823 0.231 0.000 0.990 31 V HN 0.667 nan 8.190 nan 0.000 0.453 32 I N 5.919 126.603 120.570 0.191 0.000 2.269 32 I HA 0.240 3.010 4.170 -2.334 0.000 0.293 32 I C 0.555 176.813 176.117 0.234 0.000 1.106 32 I CA -0.147 61.258 61.300 0.176 0.000 1.248 32 I CB 0.110 38.187 38.000 0.129 0.000 1.444 32 I HN 0.658 nan 8.210 nan 0.000 0.497 33 H N 8.085 127.239 119.070 0.141 0.000 2.582 33 H HA 0.294 3.449 4.556 -2.334 0.000 0.345 33 H C -1.442 174.007 175.328 0.202 0.000 1.104 33 H CA -0.064 56.056 56.048 0.119 0.000 1.390 33 H CB 1.126 30.919 29.762 0.051 0.000 1.461 33 H HN 0.578 nan 8.280 nan 0.000 0.551 34 Y N 1.834 121.654 120.300 -0.800 0.000 2.655 34 Y HA 0.264 3.413 4.550 -2.335 0.000 0.336 34 Y C 0.134 175.741 175.900 -0.488 0.000 1.154 34 Y CA -0.929 56.844 58.100 -0.544 0.000 1.055 34 Y CB 1.154 39.500 38.460 -0.190 0.000 1.295 34 Y HN 0.704 nan 8.280 nan 0.000 0.465 35 H N 0.048 118.992 119.070 -0.210 0.000 2.329 35 H HA 0.265 3.420 4.556 -2.334 0.000 0.285 35 H C 0.131 175.494 175.328 0.058 0.000 1.062 35 H CA 0.408 56.374 56.048 -0.136 0.000 1.511 35 H CB 0.609 30.375 29.762 0.006 0.000 1.471 35 H HN 0.732 nan 8.280 nan 0.000 0.613 36 N N 0.468 119.128 118.700 -0.068 0.000 2.356 36 N HA 0.022 3.362 4.740 -2.334 0.000 0.178 36 N C 0.062 175.615 175.510 0.073 0.000 1.075 36 N CA 0.248 53.249 53.050 -0.083 0.000 0.889 36 N CB 0.731 39.105 38.487 -0.187 0.000 0.999 36 N HN 0.049 nan 8.380 nan 0.000 0.464 37 S N 1.228 117.006 115.700 0.131 0.000 3.812 37 S HA 0.347 3.417 4.470 -2.334 0.000 0.195 37 S C 1.365 175.779 174.600 -0.311 0.000 1.460 37 S CA -0.405 57.775 58.200 -0.034 0.000 1.052 37 S CB 0.418 63.607 63.200 -0.018 0.000 1.385 37 S HN 0.304 nan 8.310 nan 0.000 0.490 38 A N 1.862 124.464 122.820 -0.364 0.000 1.883 38 A HA -0.170 2.750 4.320 -2.334 0.000 0.217 38 A C 2.054 179.356 177.584 -0.470 0.000 1.186 38 A CA 1.523 53.127 52.037 -0.721 0.000 0.624 38 A CB -0.418 18.439 19.000 -0.237 0.000 0.822 38 A HN 0.619 nan 8.150 nan 0.000 0.444 39 E N -0.412 119.640 120.200 -0.247 0.000 2.077 39 E HA -0.119 2.831 4.350 -2.334 0.000 0.193 39 E C 2.162 178.661 176.600 -0.167 0.000 0.989 39 E CA 1.025 57.325 56.400 -0.167 0.000 0.800 39 E CB -0.241 29.398 29.700 -0.102 0.000 0.746 39 E HN 0.556 nan 8.360 nan 0.000 0.452 40 A N 0.997 123.716 122.820 -0.168 0.000 1.898 40 A HA -0.075 2.845 4.320 -2.334 0.000 0.216 40 A C 2.354 179.843 177.584 -0.159 0.000 1.181 40 A CA 1.660 53.619 52.037 -0.131 0.000 0.620 40 A CB -0.693 18.251 19.000 -0.094 0.000 0.819 40 A HN 0.396 nan 8.150 nan 0.000 0.442 41 A N -0.557 122.099 122.820 -0.274 0.000 1.877 41 A HA -0.008 2.911 4.320 -2.334 0.000 0.216 41 A C 2.233 179.708 177.584 -0.182 0.000 1.186 41 A CA 1.836 53.717 52.037 -0.260 0.000 0.620 41 A CB -0.923 17.756 19.000 -0.535 0.000 0.822 41 A HN 0.380 nan 8.150 nan 0.000 0.443 42 V N -0.617 119.164 119.914 -0.222 0.000 2.358 42 V HA -0.193 2.527 4.120 -2.334 0.000 0.246 42 V C 2.783 178.825 176.094 -0.086 0.000 1.047 42 V CA 2.197 64.422 62.300 -0.126 0.000 1.035 42 V CB -0.716 31.033 31.823 -0.124 0.000 0.658 42 V HN 0.646 nan 8.190 nan 0.000 0.452 43 S N -0.145 115.499 115.700 -0.093 0.000 2.365 43 S HA -0.231 2.839 4.470 -2.334 0.000 0.225 43 S C 1.965 176.528 174.600 -0.062 0.000 1.039 43 S CA 2.203 60.362 58.200 -0.068 0.000 1.033 43 S CB -0.380 62.781 63.200 -0.066 0.000 0.887 43 S HN 0.435 nan 8.310 nan 0.000 0.447 44 L N 1.825 123.008 121.223 -0.067 0.000 2.017 44 L HA 0.061 3.001 4.340 -2.334 0.000 0.208 44 L C 2.489 179.317 176.870 -0.071 0.000 1.073 44 L CA 2.279 57.080 54.840 -0.064 0.000 0.745 44 L CB -1.291 40.736 42.059 -0.053 0.000 0.894 44 L HN 0.309 nan 8.230 nan 0.000 0.432 45 A N -0.765 122.025 122.820 -0.051 0.000 1.908 45 A HA -0.250 2.670 4.320 -2.334 0.000 0.218 45 A C 1.996 179.557 177.584 -0.038 0.000 1.181 45 A CA 2.046 54.064 52.037 -0.031 0.000 0.627 45 A CB -0.931 18.074 19.000 0.008 0.000 0.818 45 A HN 0.564 nan 8.150 nan 0.000 0.445 46 D N -0.789 119.590 120.400 -0.036 0.000 2.117 46 D HA -0.133 3.107 4.640 -2.334 0.000 0.198 46 D C 1.922 178.200 176.300 -0.036 0.000 0.982 46 D CA 1.383 55.368 54.000 -0.026 0.000 0.828 46 D CB -0.373 40.411 40.800 -0.025 0.000 0.967 46 D HN 0.697 nan 8.370 nan 0.000 0.464 47 E N 0.251 120.419 120.200 -0.052 0.000 2.051 47 E HA -0.144 2.806 4.350 -2.334 0.000 0.192 47 E C 2.263 178.809 176.600 -0.090 0.000 0.991 47 E CA 0.627 56.993 56.400 -0.057 0.000 0.799 47 E CB -0.049 29.616 29.700 -0.060 0.000 0.748 47 E HN 0.225 nan 8.360 nan 0.000 0.449 48 L N 0.880 121.999 121.223 -0.174 0.000 2.056 48 L HA -0.170 2.769 4.340 -2.334 0.000 0.207 48 L C 2.248 179.023 176.870 -0.157 0.000 1.078 48 L CA 0.788 55.399 54.840 -0.381 0.000 0.749 48 L CB -0.533 41.112 42.059 -0.690 0.000 0.901 48 L HN 0.154 nan 8.230 nan 0.000 0.433 49 N N 0.434 119.103 118.700 -0.051 0.000 2.309 49 N HA -0.182 3.157 4.740 -2.334 0.000 0.182 49 N C 1.751 177.286 175.510 0.043 0.000 1.018 49 N CA 0.984 54.057 53.050 0.039 0.000 0.876 49 N CB -0.069 38.444 38.487 0.043 0.000 0.972 49 N HN 0.356 nan 8.380 nan 0.000 0.434 50 K N 1.038 121.448 120.400 0.018 0.000 2.148 50 K HA -0.105 2.815 4.320 -2.334 0.000 0.204 50 K C 1.701 178.324 176.600 0.040 0.000 1.050 50 K CA 1.015 57.315 56.287 0.022 0.000 0.942 50 K CB 0.166 32.669 32.500 0.006 0.000 0.724 50 K HN -0.121 nan 8.250 nan 0.000 0.446 51 E N 0.482 120.717 120.200 0.059 0.000 2.028 51 E HA -0.002 2.948 4.350 -2.334 0.000 0.190 51 E C -0.208 176.459 176.600 0.113 0.000 0.984 51 E CA 1.196 57.656 56.400 0.099 0.000 0.800 51 E CB 0.366 30.163 29.700 0.161 0.000 0.758 51 E HN 0.132 nan 8.360 nan 0.000 0.448 52 R N -0.248 120.346 120.500 0.158 0.000 2.515 52 R HA 0.396 3.336 4.340 -2.334 0.000 0.291 52 R C -1.014 175.354 176.300 0.114 0.000 1.046 52 R CA -0.432 55.733 56.100 0.110 0.000 0.914 52 R CB 2.130 32.473 30.300 0.072 0.000 1.191 52 R HN -0.076 nan 8.270 nan 0.000 0.435 53 S N 2.146 117.891 115.700 0.076 0.000 2.549 53 S HA -0.025 3.045 4.470 -2.334 0.000 0.286 53 S C 0.861 175.521 174.600 0.100 0.000 1.314 53 S CA -0.054 58.192 58.200 0.077 0.000 1.062 53 S CB 0.245 63.478 63.200 0.055 0.000 0.865 53 S HN 0.904 nan 8.310 nan 0.000 0.498 54 N N 0.611 119.383 118.700 0.120 0.000 2.738 54 N HA -0.212 3.128 4.740 -2.334 0.000 0.249 54 N C 0.380 176.046 175.510 0.259 0.000 1.047 54 N CA 0.798 53.950 53.050 0.170 0.000 0.707 54 N CB -0.886 37.682 38.487 0.136 0.000 0.937 54 N HN 0.832 nan 8.380 nan 0.000 0.545 55 T N -3.270 111.427 114.554 0.238 0.000 3.040 55 T HA 0.606 3.556 4.350 -2.334 0.000 0.266 55 T C 0.143 174.987 174.700 0.239 0.000 1.005 55 T CA 0.349 62.556 62.100 0.179 0.000 0.906 55 T CB 0.929 69.893 68.868 0.161 0.000 1.082 55 T HN 0.513 nan 8.240 nan 0.000 0.531 56 A N 1.308 124.320 122.820 0.321 0.000 2.427 56 A HA 0.801 3.721 4.320 -2.334 0.000 0.298 56 A C -0.617 177.130 177.584 0.272 0.000 1.036 56 A CA -0.724 51.486 52.037 0.289 0.000 0.701 56 A CB 1.816 20.867 19.000 0.086 0.000 1.250 56 A HN 0.977 nan 8.150 nan 0.000 0.412 57 V N 0.537 120.616 119.914 0.276 0.000 3.040 57 V HA 0.946 3.666 4.120 -2.334 0.000 0.312 57 V C 0.093 176.272 176.094 0.143 0.000 1.115 57 V CA -0.308 62.077 62.300 0.142 0.000 0.998 57 V CB 1.075 32.911 31.823 0.021 0.000 1.042 57 V HN 1.757 nan 8.190 nan 0.000 0.433 61 A N 2.931 125.661 122.820 -0.150 0.000 2.582 61 A HA 0.494 3.414 4.320 -2.334 0.000 0.297 61 A C -1.745 175.914 177.584 0.125 0.000 1.059 61 A CA -0.618 51.464 52.037 0.074 0.000 0.705 61 A CB 1.575 20.660 19.000 0.142 0.000 1.279 61 A HN 0.576 nan 8.150 nan 0.000 0.404 62 D N 1.509 121.918 120.400 0.016 0.000 2.308 62 D HA 0.442 3.682 4.640 -2.334 0.000 0.251 62 D C 0.350 176.563 176.300 -0.144 0.000 1.127 62 D CA -0.056 53.792 54.000 -0.255 0.000 0.876 62 D CB 0.964 41.681 40.800 -0.138 0.000 1.176 62 D HN 0.397 nan 8.370 nan 0.000 0.446 63 L N 2.703 123.819 121.223 -0.179 0.000 2.769 63 L HA 0.142 3.082 4.340 -2.334 0.000 0.240 63 L C 0.745 177.578 176.870 -0.060 0.000 1.163 63 L CA -0.175 54.613 54.840 -0.087 0.000 0.962 63 L CB 0.159 42.175 42.059 -0.071 0.000 1.258 63 L HN 0.264 nan 8.230 nan 0.000 0.513 64 T N 0.839 115.347 114.554 -0.077 0.000 2.940 64 T HA -0.077 2.873 4.350 -2.334 0.000 0.309 64 T C 0.538 175.235 174.700 -0.005 0.000 1.056 64 T CA 0.081 62.168 62.100 -0.022 0.000 1.137 64 T CB 0.415 69.277 68.868 -0.010 0.000 0.976 64 T HN 0.262 nan 8.240 nan 0.000 0.547 65 N N 1.715 120.421 118.700 0.010 0.000 2.454 65 N HA 0.146 3.486 4.740 -2.334 0.000 0.260 65 N C -0.196 175.322 175.510 0.014 0.000 1.218 65 N CA 0.096 53.154 53.050 0.013 0.000 0.904 65 N CB 0.318 38.813 38.487 0.014 0.000 1.065 65 N HN 0.792 nan 8.380 nan 0.000 0.462 66 S N 1.884 117.593 115.700 0.015 0.000 2.655 66 S HA 0.084 3.154 4.470 -2.334 0.000 0.266 66 S C 0.727 175.336 174.600 0.016 0.000 1.149 66 S CA -0.835 57.374 58.200 0.014 0.000 0.818 66 S CB 0.461 63.669 63.200 0.014 0.000 1.130 66 S HN 0.722 nan 8.310 nan 0.000 0.476 67 N N 0.872 119.581 118.700 0.014 0.000 2.205 67 N HA -0.143 3.197 4.740 -2.334 0.000 0.186 67 N C 1.724 177.243 175.510 0.014 0.000 1.015 67 N CA 2.099 55.158 53.050 0.014 0.000 0.862 67 N CB -1.017 37.477 38.487 0.012 0.000 0.986 67 N HN 1.194 nan 8.380 nan 0.000 0.429 68 V N -2.653 117.269 119.914 0.013 0.000 3.608 68 V HA 0.163 2.883 4.120 -2.334 0.000 0.269 68 V C 2.249 178.349 176.094 0.009 0.000 1.245 68 V CA 0.028 62.335 62.300 0.010 0.000 1.138 68 V CB -0.760 31.069 31.823 0.010 0.000 0.841 68 V HN 0.061 nan 8.190 nan 0.000 0.451 69 L N 1.630 122.859 121.223 0.011 0.000 2.013 69 L HA 0.017 2.957 4.340 -2.334 0.000 0.212 69 L C 0.037 176.912 176.870 0.009 0.000 1.073 69 L CA 2.685 57.530 54.840 0.008 0.000 0.753 69 L CB -1.639 40.428 42.059 0.014 0.000 0.890 69 L HN 0.281 nan 8.230 nan 0.000 0.432 70 P HA -0.194 nan 4.420 nan 0.000 0.215 70 P C 1.575 178.874 177.300 -0.003 0.000 1.157 70 P CA 2.191 65.298 63.100 0.012 0.000 0.874 70 P CB -0.236 31.478 31.700 0.023 0.000 0.790 71 A N -0.683 122.137 122.820 0.000 0.000 1.902 71 A HA -0.191 2.729 4.320 -2.334 0.000 0.217 71 A C 2.369 179.951 177.584 -0.003 0.000 1.181 71 A CA 2.279 54.315 52.037 -0.003 0.000 0.623 71 A CB -1.600 17.400 19.000 -0.000 0.000 0.818 71 A HN 0.130 nan 8.150 nan 0.000 0.443 72 S N -0.763 114.936 115.700 -0.003 0.000 2.359 72 S HA -0.228 2.842 4.470 -2.334 0.000 0.224 72 S C 1.953 176.546 174.600 -0.013 0.000 1.035 72 S CA 1.562 59.760 58.200 -0.004 0.000 1.018 72 S CB -0.762 62.434 63.200 -0.006 0.000 0.876 72 S HN 0.727 nan 8.310 nan 0.000 0.448 73 C N 1.257 120.544 119.300 -0.021 0.000 2.446 73 C HA -0.014 3.046 4.460 -2.334 0.000 0.277 73 C C 2.668 177.651 174.990 -0.012 0.000 1.275 73 C CA 0.426 59.426 59.018 -0.031 0.000 1.727 73 C CB -1.191 26.525 27.740 -0.039 0.000 2.010 73 C HN 0.665 nan 8.230 nan 0.000 0.486 74 E N 0.849 121.042 120.200 -0.012 0.000 2.118 74 E HA -0.279 2.670 4.350 -2.334 0.000 0.195 74 E C 2.000 178.607 176.600 0.012 0.000 0.992 74 E CA 1.505 57.901 56.400 -0.006 0.000 0.804 74 E CB -0.057 29.631 29.700 -0.019 0.000 0.741 74 E HN 0.600 nan 8.360 nan 0.000 0.458 75 E N 0.347 120.553 120.200 0.011 0.000 2.107 75 E HA -0.110 2.840 4.350 -2.334 0.000 0.191 75 E C 1.866 178.490 176.600 0.039 0.000 0.982 75 E CA 0.834 57.247 56.400 0.021 0.000 0.809 75 E CB -0.102 29.607 29.700 0.014 0.000 0.756 75 E HN 0.335 nan 8.360 nan 0.000 0.459 76 I N 0.387 120.978 120.570 0.034 0.000 2.163 76 I HA -0.273 2.497 4.170 -2.334 0.000 0.243 76 I C 1.826 177.995 176.117 0.086 0.000 1.085 76 I CA 0.679 62.008 61.300 0.048 0.000 1.347 76 I CB -0.287 37.712 38.000 -0.002 0.000 1.044 76 I HN 0.212 nan 8.210 nan 0.000 0.408 77 I N 0.728 121.362 120.570 0.106 0.000 2.202 77 I HA -0.258 2.512 4.170 -2.334 0.000 0.242 77 I C 2.148 178.424 176.117 0.264 0.000 1.091 77 I CA 1.697 63.113 61.300 0.194 0.000 1.368 77 I CB -1.673 36.448 38.000 0.201 0.000 1.058 77 I HN 0.346 nan 8.210 nan 0.000 0.410 78 N N 0.704 119.508 118.700 0.174 0.000 2.137 78 N HA -0.216 3.124 4.740 -2.334 0.000 0.190 78 N C 2.003 177.605 175.510 0.153 0.000 1.017 78 N CA 1.750 54.896 53.050 0.160 0.000 0.859 78 N CB -0.032 38.488 38.487 0.056 0.000 1.002 78 N HN 0.413 nan 8.380 nan 0.000 0.428 79 S N 0.013 115.769 115.700 0.092 0.000 2.383 79 S HA -0.161 2.909 4.470 -2.334 0.000 0.227 79 S C 2.338 176.930 174.600 -0.014 0.000 1.026 79 S CA 0.806 59.024 58.200 0.030 0.000 0.981 79 S CB -0.745 62.471 63.200 0.025 0.000 0.818 79 S HN 0.493 nan 8.310 nan 0.000 0.472 80 C N 0.576 119.903 119.300 0.046 0.000 2.429 80 C HA 0.083 3.143 4.460 -2.334 0.000 0.277 80 C C 2.295 177.242 174.990 -0.073 0.000 1.262 80 C CA 0.773 59.801 59.018 0.016 0.000 1.733 80 C CB -1.910 25.861 27.740 0.051 0.000 2.010 80 C HN 0.642 nan 8.230 nan 0.000 0.483 81 F N 1.005 120.969 119.950 0.023 0.000 2.134 81 F HA -0.046 3.082 4.527 -2.333 0.000 0.299 81 F C 2.698 178.478 175.800 -0.032 0.000 1.097 81 F CA 1.707 59.712 58.000 0.007 0.000 1.264 81 F CB -0.488 38.503 39.000 -0.014 0.000 1.001 81 F HN 0.157 nan 8.300 nan 0.000 0.479 82 R N -0.088 120.471 120.500 0.099 0.000 2.081 82 R HA -0.109 2.831 4.340 -2.334 0.000 0.235 82 R C 2.402 178.635 176.300 -0.113 0.000 1.131 82 R CA 1.264 57.365 56.100 0.002 0.000 0.960 82 R CB -0.761 29.530 30.300 -0.015 0.000 0.856 82 R HN 0.290 nan 8.270 nan 0.000 0.436 83 A N -0.033 122.608 122.820 -0.298 0.000 1.897 83 A HA -0.035 2.885 4.320 -2.334 0.000 0.215 83 A C 1.465 178.711 177.584 -0.563 0.000 1.181 83 A CA 1.026 52.682 52.037 -0.636 0.000 0.620 83 A CB -0.090 18.165 19.000 -1.243 0.000 0.821 83 A HN 0.314 nan 8.150 nan 0.000 0.443 84 F N -2.395 117.554 119.950 -0.003 0.000 2.817 84 F HA 0.383 3.511 4.527 -2.331 0.000 0.333 84 F C 1.629 177.407 175.800 -0.037 0.000 1.085 84 F CA 0.287 58.272 58.000 -0.025 0.000 1.170 84 F CB 0.781 39.753 39.000 -0.046 0.000 1.066 84 F HN 0.343 nan 8.300 nan 0.000 0.564 85 G N 2.220 111.090 108.800 0.116 0.000 2.155 85 G HA2 -0.290 2.270 3.960 -2.334 0.000 0.257 85 G HA3 -0.290 2.270 3.960 -2.334 0.000 0.257 85 G C 0.098 175.056 174.900 0.097 0.000 0.983 85 G CA 0.422 45.602 45.100 0.132 0.000 0.676 85 G HN 0.544 nan 8.290 nan 0.000 0.528 86 R N -2.545 117.853 120.500 -0.170 0.000 2.728 86 R HA 0.636 3.576 4.340 -2.334 0.000 0.274 86 R C -1.504 174.310 176.300 -0.808 0.000 1.032 86 R CA -0.472 55.378 56.100 -0.417 0.000 0.866 86 R CB 0.743 30.974 30.300 -0.116 0.000 1.263 86 R HN 0.763 nan 8.270 nan 0.000 0.475 87 C N 1.764 120.562 119.300 -0.836 0.000 2.781 87 C HA 0.393 3.453 4.460 -2.334 0.000 0.348 87 C C -0.324 174.606 174.990 -0.099 0.000 1.051 87 C CA -0.332 58.413 59.018 -0.455 0.000 1.347 87 C CB 0.359 27.747 27.740 -0.587 0.000 1.846 87 C HN 1.023 nan 8.230 nan 0.000 0.473 88 D N 2.104 122.564 120.400 0.100 0.000 2.301 88 D HA 0.201 3.441 4.640 -2.334 0.000 0.206 88 D C 0.098 176.637 176.300 0.399 0.000 0.979 88 D CA 0.773 54.908 54.000 0.226 0.000 0.874 88 D CB 0.534 41.440 40.800 0.176 0.000 0.968 88 D HN 0.376 nan 8.370 nan 0.000 0.510 89 V N 1.181 121.294 119.914 0.332 0.000 2.760 89 V HA 0.391 3.111 4.120 -2.334 0.000 0.309 89 V C -1.510 174.586 176.094 0.004 0.000 1.077 89 V CA -1.005 61.356 62.300 0.102 0.000 0.910 89 V CB 2.646 34.440 31.823 -0.047 0.000 1.008 89 V HN -0.051 nan 8.190 nan 0.000 0.424 90 L N 6.050 127.106 121.223 -0.278 0.000 2.333 90 L HA 0.796 3.735 4.340 -2.334 0.000 0.280 90 L C -0.866 175.872 176.870 -0.221 0.000 1.004 90 L CA -0.136 54.544 54.840 -0.265 0.000 0.820 90 L CB 1.902 43.659 42.059 -0.503 0.000 1.247 90 L HN 0.424 nan 8.230 nan 0.000 0.416 91 V N 5.148 124.982 119.914 -0.134 0.000 2.350 91 V HA 0.457 3.177 4.120 -2.334 0.000 0.285 91 V C -0.248 175.797 176.094 -0.082 0.000 1.014 91 V CA -0.721 61.512 62.300 -0.111 0.000 0.831 91 V CB 1.286 33.056 31.823 -0.089 0.000 1.000 91 V HN 0.720 nan 8.190 nan 0.000 0.433 92 N N 4.024 122.672 118.700 -0.086 0.000 2.555 92 N HA 0.123 3.462 4.740 -2.334 0.000 0.244 92 N C 0.662 176.152 175.510 -0.034 0.000 1.114 92 N CA 0.090 53.103 53.050 -0.063 0.000 0.963 92 N CB 0.965 39.411 38.487 -0.067 0.000 1.276 92 N HN 0.792 nan 8.380 nan 0.000 0.510 93 N N 1.309 120.002 118.700 -0.011 0.000 2.460 93 N HA 0.066 3.406 4.740 -2.334 0.000 0.193 93 N C 0.211 175.746 175.510 0.041 0.000 1.080 93 N CA -0.184 52.872 53.050 0.010 0.000 0.869 93 N CB 0.337 38.833 38.487 0.015 0.000 1.201 93 N HN 0.388 nan 8.380 nan 0.000 0.457 94 A N 0.201 123.060 122.820 0.065 0.000 2.498 94 A HA 0.443 3.363 4.320 -2.334 0.000 0.239 94 A C -0.033 177.607 177.584 0.093 0.000 1.068 94 A CA 0.295 52.397 52.037 0.109 0.000 0.766 94 A CB 0.021 19.116 19.000 0.157 0.000 1.003 94 A HN 0.277 nan 8.150 nan 0.000 0.497 95 S N 0.721 116.495 115.700 0.123 0.000 2.605 95 S HA 0.552 3.622 4.470 -2.334 0.000 0.279 95 S C -0.517 174.202 174.600 0.199 0.000 1.166 95 S CA 0.037 58.327 58.200 0.150 0.000 0.975 95 S CB 0.576 63.869 63.200 0.155 0.000 1.111 95 S HN 2.011 nan 8.310 nan 0.000 0.465 96 A N 3.612 126.558 122.820 0.210 0.000 2.340 96 A HA 0.810 3.730 4.320 -2.334 0.000 0.268 96 A C -0.673 177.079 177.584 0.280 0.000 1.100 96 A CA -0.308 51.875 52.037 0.245 0.000 0.803 96 A CB 0.138 19.261 19.000 0.205 0.000 1.043 96 A HN 1.435 nan 8.150 nan 0.000 0.488 97 F N 3.236 123.218 119.950 0.054 0.000 2.839 97 F HA 0.566 3.695 4.527 -2.331 0.000 0.344 97 F C -1.479 174.393 175.800 0.119 0.000 1.242 97 F CA -0.513 57.446 58.000 -0.067 0.000 1.091 97 F CB 1.078 39.964 39.000 -0.190 0.000 1.374 97 F HN 0.804 nan 8.300 nan 0.000 0.553 98 Y N 3.845 123.934 120.300 -0.351 0.000 2.687 98 Y HA 0.672 3.823 4.550 -2.333 0.000 0.338 98 Y C -3.296 172.100 175.900 -0.841 0.000 1.189 98 Y CA -2.870 54.962 58.100 -0.448 0.000 1.097 98 Y CB 0.400 38.737 38.460 -0.205 0.000 1.342 98 Y HN 0.265 nan 8.280 nan 0.000 0.461 99 P HA 0.227 nan 4.420 nan 0.000 0.275 99 P C -0.387 176.662 177.300 -0.418 0.000 1.227 99 P CA -0.067 62.313 63.100 -1.200 0.000 0.781 99 P CB 1.217 32.401 31.700 -0.859 0.000 0.906 100 T N -0.680 113.663 114.554 -0.350 0.000 3.317 100 T HA 0.420 3.370 4.350 -2.334 0.000 0.361 100 T C -2.707 171.931 174.700 -0.103 0.000 1.499 100 T CA -2.326 59.697 62.100 -0.129 0.000 1.529 100 T CB -0.123 68.701 68.868 -0.073 0.000 0.997 100 T HN 0.106 nan 8.240 nan 0.000 0.624 101 P HA 0.222 nan 4.420 nan 0.000 0.266 101 P C 0.902 178.184 177.300 -0.030 0.000 1.195 101 P CA -0.503 62.563 63.100 -0.057 0.000 0.768 101 P CB 0.860 32.532 31.700 -0.047 0.000 0.838 102 L N 1.624 122.838 121.223 -0.016 0.000 2.179 102 L HA -0.003 2.937 4.340 -2.334 0.000 0.208 102 L C 1.172 178.038 176.870 -0.007 0.000 1.096 102 L CA 0.896 55.731 54.840 -0.008 0.000 0.779 102 L CB -0.198 41.861 42.059 -0.001 0.000 0.922 102 L HN 0.280 nan 8.230 nan 0.000 0.443 115 T N -1.604 112.950 114.554 -0.001 0.000 2.860 115 T HA 0.091 3.041 4.350 -2.334 0.000 0.299 115 T C 1.180 175.893 174.700 0.022 0.000 1.045 115 T CA -0.589 61.516 62.100 0.007 0.000 1.071 115 T CB 1.353 70.226 68.868 0.008 0.000 0.985 115 T HN 0.308 nan 8.240 nan 0.000 0.537 116 V N 1.619 121.544 119.914 0.019 0.000 2.490 116 V HA -0.135 2.585 4.120 -2.334 0.000 0.250 116 V C 2.759 178.871 176.094 0.031 0.000 1.061 116 V CA 2.297 64.613 62.300 0.026 0.000 1.064 116 V CB -0.985 30.846 31.823 0.014 0.000 0.670 116 V HN 1.006 nan 8.190 nan 0.000 0.461 117 E N -0.953 119.261 120.200 0.024 0.000 2.150 117 E HA -0.207 2.743 4.350 -2.334 0.000 0.193 117 E C 2.024 178.645 176.600 0.036 0.000 0.985 117 E CA 1.873 58.287 56.400 0.024 0.000 0.814 117 E CB -1.076 28.633 29.700 0.016 0.000 0.752 117 E HN 0.563 nan 8.360 nan 0.000 0.466 118 T N 1.654 116.234 114.554 0.044 0.000 2.777 118 T HA -0.130 2.820 4.350 -2.334 0.000 0.266 118 T C 1.955 176.720 174.700 0.107 0.000 1.040 118 T CA 1.629 63.767 62.100 0.063 0.000 1.141 118 T CB -0.111 68.788 68.868 0.052 0.000 0.868 118 T HN 0.283 nan 8.240 nan 0.000 0.444 119 Q N 0.266 120.142 119.800 0.126 0.000 2.084 119 Q HA -0.065 2.875 4.340 -2.334 0.000 0.202 119 Q C 2.563 178.620 176.000 0.094 0.000 0.978 119 Q CA 1.129 57.050 55.803 0.196 0.000 0.844 119 Q CB -0.420 28.432 28.738 0.190 0.000 0.898 119 Q HN 0.333 nan 8.270 nan 0.000 0.426 120 V N 1.246 121.193 119.914 0.055 0.000 2.255 120 V HA -0.329 2.391 4.120 -2.334 0.000 0.247 120 V C 2.343 178.454 176.094 0.028 0.000 1.051 120 V CA 1.981 64.296 62.300 0.026 0.000 1.018 120 V CB -1.117 30.715 31.823 0.015 0.000 0.641 120 V HN 0.437 nan 8.190 nan 0.000 0.445 121 A N -0.527 122.317 122.820 0.039 0.000 1.883 121 A HA -0.283 2.636 4.320 -2.334 0.000 0.217 121 A C 2.180 179.792 177.584 0.046 0.000 1.186 121 A CA 2.236 54.295 52.037 0.036 0.000 0.624 121 A CB -0.487 18.537 19.000 0.039 0.000 0.822 121 A HN 0.672 nan 8.150 nan 0.000 0.444 122 E N -0.487 119.761 120.200 0.080 0.000 2.033 122 E HA -0.049 2.901 4.350 -2.334 0.000 0.189 122 E C 2.057 178.696 176.600 0.065 0.000 0.979 122 E CA 1.027 57.488 56.400 0.102 0.000 0.802 122 E CB -0.245 29.583 29.700 0.213 0.000 0.763 122 E HN 0.594 nan 8.360 nan 0.000 0.449 123 L N 0.864 122.099 121.223 0.020 0.000 2.072 123 L HA -0.143 2.796 4.340 -2.334 0.000 0.205 123 L C 2.337 179.208 176.870 0.001 0.000 1.079 123 L CA 0.539 55.366 54.840 -0.021 0.000 0.752 123 L CB -0.202 41.792 42.059 -0.108 0.000 0.906 123 L HN 0.195 nan 8.230 nan 0.000 0.436 124 I N -0.256 120.313 120.570 -0.003 0.000 2.406 124 I HA -0.068 2.702 4.170 -2.334 0.000 0.249 124 I C 2.629 178.746 176.117 -0.000 0.000 1.122 124 I CA 1.335 62.629 61.300 -0.010 0.000 1.431 124 I CB -1.914 36.077 38.000 -0.016 0.000 1.087 124 I HN 0.194 nan 8.210 nan 0.000 0.424 125 G N 1.597 110.404 108.800 0.011 0.000 2.480 125 G HA2 -0.300 2.260 3.960 -2.334 0.000 0.216 125 G HA3 -0.300 2.260 3.960 -2.334 0.000 0.216 125 G C 1.754 176.663 174.900 0.014 0.000 1.200 125 G CA 2.081 47.189 45.100 0.014 0.000 0.782 125 G HN 0.456 nan 8.290 nan 0.000 0.554 126 T N -0.681 113.887 114.554 0.022 0.000 2.708 126 T HA -0.110 2.840 4.350 -2.334 0.000 0.266 126 T C 2.087 176.802 174.700 0.025 0.000 1.037 126 T CA 1.476 63.592 62.100 0.028 0.000 1.146 126 T CB -0.338 68.568 68.868 0.062 0.000 0.865 126 T HN 0.207 nan 8.240 nan 0.000 0.435 127 N N 1.411 120.125 118.700 0.024 0.000 2.409 127 N HA 0.215 3.555 4.740 -2.334 0.000 0.179 127 N C 1.715 177.216 175.510 -0.015 0.000 1.032 127 N CA 1.214 54.264 53.050 -0.000 0.000 0.898 127 N CB 0.058 38.523 38.487 -0.036 0.000 0.971 127 N HN 0.677 nan 8.380 nan 0.000 0.441 128 A N -0.062 122.756 122.820 -0.004 0.000 1.852 128 A HA 0.209 3.129 4.320 -2.334 0.000 0.205 128 A C 1.732 179.345 177.584 0.048 0.000 1.757 128 A CA -0.145 51.895 52.037 0.005 0.000 1.088 128 A CB 0.086 19.073 19.000 -0.022 0.000 1.079 128 A HN -0.049 nan 8.150 nan 0.000 0.524 129 I N 1.235 121.830 120.570 0.042 0.000 2.202 129 I HA -0.141 2.629 4.170 -2.334 0.000 0.242 129 I C 2.906 179.110 176.117 0.145 0.000 1.091 129 I CA 1.742 63.097 61.300 0.092 0.000 1.368 129 I CB -1.697 36.330 38.000 0.046 0.000 1.058 129 I HN 0.347 nan 8.210 nan 0.000 0.410 130 A N 1.694 124.552 122.820 0.064 0.000 1.883 130 A HA -0.123 2.796 4.320 -2.334 0.000 0.217 130 A C 0.287 177.880 177.584 0.015 0.000 1.186 130 A CA 1.729 53.780 52.037 0.024 0.000 0.624 130 A CB -2.059 16.925 19.000 -0.025 0.000 0.822 130 A HN 0.267 nan 8.150 nan 0.000 0.444 131 P HA -0.200 nan 4.420 nan 0.000 0.216 131 P C 1.503 178.825 177.300 0.037 0.000 1.153 131 P CA 1.378 64.481 63.100 0.004 0.000 0.858 131 P CB -0.177 31.528 31.700 0.008 0.000 0.789 132 F N 0.090 120.016 119.950 -0.040 0.000 2.102 132 F HA -0.178 2.949 4.527 -2.335 0.000 0.298 132 F C 1.926 177.713 175.800 -0.021 0.000 1.105 132 F CA 1.542 59.524 58.000 -0.030 0.000 1.239 132 F CB -1.001 37.985 39.000 -0.024 0.000 0.991 132 F HN -0.251 nan 8.300 nan 0.000 0.474 133 L N -0.093 121.046 121.223 -0.140 0.000 2.046 133 L HA -0.217 2.723 4.340 -2.334 0.000 0.208 133 L C 2.508 179.266 176.870 -0.187 0.000 1.077 133 L CA 1.148 55.851 54.840 -0.227 0.000 0.747 133 L CB -0.785 41.266 42.059 -0.013 0.000 0.896 133 L HN 0.244 nan 8.230 nan 0.000 0.432 134 L N -0.919 120.238 121.223 -0.110 0.000 2.083 134 L HA -0.192 2.748 4.340 -2.334 0.000 0.209 134 L C 2.619 179.456 176.870 -0.054 0.000 1.083 134 L CA 1.385 56.185 54.840 -0.067 0.000 0.752 134 L CB -0.817 41.202 42.059 -0.067 0.000 0.899 134 L HN 0.240 nan 8.230 nan 0.000 0.433 135 T N -0.415 114.064 114.554 -0.125 0.000 2.708 135 T HA -0.270 2.680 4.350 -2.334 0.000 0.266 135 T C 1.843 176.482 174.700 -0.101 0.000 1.037 135 T CA 1.691 63.723 62.100 -0.115 0.000 1.146 135 T CB -0.180 68.605 68.868 -0.140 0.000 0.865 135 T HN 0.289 nan 8.240 nan 0.000 0.435 136 M N 0.821 120.255 119.600 -0.277 0.000 2.086 136 M HA -0.128 2.951 4.480 -2.334 0.000 0.261 136 M C 2.364 178.581 176.300 -0.138 0.000 1.067 136 M CA 1.553 56.687 55.300 -0.277 0.000 1.116 136 M CB -0.178 32.136 32.600 -0.476 0.000 1.348 136 M HN 0.108 nan 8.290 nan 0.000 0.407 137 S N 0.242 115.885 115.700 -0.096 0.000 2.368 137 S HA -0.149 2.921 4.470 -2.334 0.000 0.225 137 S C 1.508 176.130 174.600 0.037 0.000 1.030 137 S CA 1.488 59.666 58.200 -0.037 0.000 0.999 137 S CB -0.590 62.602 63.200 -0.014 0.000 0.844 137 S HN 0.622 nan 8.310 nan 0.000 0.459 138 F N 2.476 122.395 119.950 -0.052 0.000 2.069 138 F HA -0.191 2.937 4.527 -2.332 0.000 0.298 138 F C 2.322 178.107 175.800 -0.024 0.000 1.113 138 F CA 1.372 59.378 58.000 0.011 0.000 1.214 138 F CB -0.632 38.364 39.000 -0.007 0.000 0.978 138 F HN 0.187 nan 8.300 nan 0.000 0.474 139 A N 0.167 123.065 122.820 0.130 0.000 1.877 139 A HA -0.206 2.714 4.320 -2.334 0.000 0.216 139 A C 2.113 179.572 177.584 -0.209 0.000 1.186 139 A CA 1.635 53.627 52.037 -0.075 0.000 0.620 139 A CB -0.845 18.080 19.000 -0.126 0.000 0.822 139 A HN 0.577 nan 8.150 nan 0.000 0.443 140 Q N -0.631 119.065 119.800 -0.173 0.000 2.181 140 Q HA -0.144 2.796 4.340 -2.334 0.000 0.205 140 Q C 1.875 177.753 176.000 -0.203 0.000 0.980 140 Q CA 0.973 56.669 55.803 -0.179 0.000 0.862 140 Q CB -0.334 28.319 28.738 -0.143 0.000 0.905 140 Q HN 0.470 nan 8.270 nan 0.000 0.429 141 R N 0.609 120.967 120.500 -0.237 0.000 2.276 141 R HA 0.039 2.979 4.340 -2.334 0.000 0.203 141 R C 0.850 176.973 176.300 -0.294 0.000 1.017 141 R CA 0.423 56.306 56.100 -0.362 0.000 1.010 141 R CB 0.193 30.182 30.300 -0.519 0.000 0.900 141 R HN 0.377 nan 8.270 nan 0.000 0.469 154 L N 1.336 122.633 121.223 0.123 0.000 2.305 154 L HA 0.665 3.605 4.340 -2.334 0.000 0.281 154 L C 0.613 177.586 176.870 0.172 0.000 1.085 154 L CA -0.283 54.683 54.840 0.211 0.000 0.813 154 L CB 1.274 43.486 42.059 0.255 0.000 1.157 154 L HN 0.543 nan 8.230 nan 0.000 0.436 155 S N 3.302 119.089 115.700 0.144 0.000 2.596 155 S HA 0.745 3.815 4.470 -2.334 0.000 0.270 155 S C -1.044 173.437 174.600 -0.197 0.000 1.155 155 S CA -0.886 57.308 58.200 -0.010 0.000 0.827 155 S CB 1.659 64.841 63.200 -0.030 0.000 1.130 155 S HN 0.406 nan 8.310 nan 0.000 0.467 156 I N 1.426 121.851 120.570 -0.241 0.000 2.509 156 I HA 0.631 3.401 4.170 -2.334 0.000 0.293 156 I C -1.133 174.873 176.117 -0.184 0.000 1.020 156 I CA -1.141 59.969 61.300 -0.317 0.000 1.088 156 I CB 2.231 40.007 38.000 -0.373 0.000 1.267 156 I HN 0.508 nan 8.210 nan 0.000 0.430 157 V N 5.016 124.830 119.914 -0.167 0.000 2.483 157 V HA 0.404 3.124 4.120 -2.334 0.000 0.297 157 V C -0.528 175.508 176.094 -0.098 0.000 1.027 157 V CA -0.783 61.450 62.300 -0.112 0.000 0.855 157 V CB 1.746 33.511 31.823 -0.096 0.000 0.995 157 V HN 0.625 nan 8.190 nan 0.000 0.424 158 N N 4.323 122.978 118.700 -0.076 0.000 2.421 158 N HA 0.437 3.777 4.740 -2.334 0.000 0.285 158 N C -0.885 174.595 175.510 -0.050 0.000 1.027 158 N CA -0.585 52.427 53.050 -0.063 0.000 0.918 158 N CB 2.148 40.601 38.487 -0.057 0.000 1.152 158 N HN 0.403 nan 8.380 nan 0.000 0.485 159 L N 2.084 123.281 121.223 -0.043 0.000 2.295 159 L HA 0.224 3.164 4.340 -2.334 0.000 0.288 159 L C 0.967 177.814 176.870 -0.038 0.000 1.079 159 L CA -0.022 54.796 54.840 -0.036 0.000 0.830 159 L CB 0.176 42.218 42.059 -0.028 0.000 1.200 159 L HN 0.604 nan 8.230 nan 0.000 0.438 160 C N 3.845 123.117 119.300 -0.047 0.000 2.050 160 C HA 0.550 3.610 4.460 -2.334 0.000 0.222 160 C C -0.024 174.934 174.990 -0.052 0.000 2.975 160 C CA -0.224 58.756 59.018 -0.063 0.000 1.922 160 C CB 1.745 29.439 27.740 -0.077 0.000 2.650 160 C HN 0.884 nan 8.230 nan 0.000 0.318 161 D N -1.243 119.118 120.400 -0.065 0.000 2.861 161 D HA 0.373 3.613 4.640 -2.334 0.000 0.216 161 D C 0.110 176.380 176.300 -0.050 0.000 1.323 161 D CA 0.139 54.116 54.000 -0.038 0.000 0.917 161 D CB 1.705 42.512 40.800 0.012 0.000 1.582 161 D HN 0.607 nan 8.370 nan 0.000 0.576 162 A N 3.759 126.557 122.820 -0.037 0.000 2.121 162 A HA -0.060 2.860 4.320 -2.334 0.000 0.218 162 A C 1.499 179.077 177.584 -0.011 0.000 1.154 162 A CA 0.876 52.897 52.037 -0.027 0.000 0.679 162 A CB -0.153 18.835 19.000 -0.019 0.000 0.795 162 A HN 0.556 nan 8.150 nan 0.000 0.458 163 M N 0.483 120.086 119.600 0.005 0.000 2.475 163 M HA 0.075 3.155 4.480 -2.334 0.000 0.261 163 M C 1.585 177.920 176.300 0.060 0.000 1.177 163 M CA 0.247 55.571 55.300 0.041 0.000 0.979 163 M CB -0.402 32.232 32.600 0.057 0.000 1.482 163 M HN 0.372 nan 8.290 nan 0.000 0.484 164 V N -1.930 117.989 119.914 0.008 0.000 2.759 164 V HA -0.134 2.586 4.120 -2.334 0.000 0.256 164 V C 1.182 177.368 176.094 0.153 0.000 1.080 164 V CA 1.643 63.948 62.300 0.007 0.000 1.101 164 V CB -0.610 31.017 31.823 -0.328 0.000 0.698 164 V HN 0.254 nan 8.190 nan 0.000 0.477 165 D N 0.009 120.469 120.400 0.101 0.000 2.339 165 D HA 0.116 3.356 4.640 -2.334 0.000 0.217 165 D C 0.873 177.241 176.300 0.113 0.000 1.050 165 D CA 0.487 54.569 54.000 0.136 0.000 0.856 165 D CB 0.362 41.219 40.800 0.095 0.000 0.922 165 D HN 0.626 nan 8.370 nan 0.000 0.518 166 Q N 0.860 120.725 119.800 0.108 0.000 2.805 166 Q HA 0.199 3.139 4.340 -2.334 0.000 0.360 166 Q C -2.475 173.601 176.000 0.126 0.000 0.832 166 Q CA -1.232 54.634 55.803 0.106 0.000 1.020 166 Q CB 2.165 30.959 28.738 0.093 0.000 1.444 166 Q HN 0.079 nan 8.270 nan 0.000 0.391 167 P HA 0.065 nan 4.420 nan 0.000 0.274 167 P C -0.133 177.269 177.300 0.170 0.000 1.237 167 P CA -0.369 62.833 63.100 0.170 0.000 0.793 167 P CB 0.981 32.801 31.700 0.200 0.000 0.977 168 C N 2.172 121.562 119.300 0.150 0.000 2.662 168 C HA 0.164 3.224 4.460 -2.334 0.000 0.420 168 C C 1.239 176.402 174.990 0.288 0.000 1.314 168 C CA -0.181 58.934 59.018 0.161 0.000 1.963 168 C CB -1.036 26.651 27.740 -0.088 0.000 2.686 168 C HN 0.604 nan 8.230 nan 0.000 0.609 169 M N 4.152 123.912 119.600 0.267 0.000 2.261 169 M HA 0.319 3.399 4.480 -2.334 0.000 0.350 169 M C 0.963 177.442 176.300 0.298 0.000 1.343 169 M CA 1.365 56.806 55.300 0.234 0.000 1.003 169 M CB -0.393 32.310 32.600 0.173 0.000 1.848 169 M HN 1.154 nan 8.290 nan 0.000 0.456 170 A N 4.072 127.000 122.820 0.180 0.000 2.952 170 A HA -0.216 2.704 4.320 -2.334 0.000 0.252 170 A C 0.198 177.737 177.584 -0.076 0.000 1.323 170 A CA 1.194 53.258 52.037 0.046 0.000 0.957 170 A CB -2.707 16.279 19.000 -0.024 0.000 1.130 170 A HN 0.791 nan 8.150 nan 0.000 0.799 171 F N 0.588 120.557 119.950 0.032 0.000 2.983 171 F HA 0.310 3.438 4.527 -2.332 0.000 0.307 171 F C 1.724 177.581 175.800 0.095 0.000 1.218 171 F CA 0.690 58.713 58.000 0.038 0.000 1.323 171 F CB 0.278 39.313 39.000 0.059 0.000 0.989 171 F HN 0.187 nan 8.300 nan 0.000 0.509 172 S N 0.327 116.105 115.700 0.129 0.000 2.359 172 S HA -0.206 2.863 4.470 -2.334 0.000 0.223 172 S C 2.249 176.894 174.600 0.075 0.000 1.039 172 S CA 1.501 59.755 58.200 0.090 0.000 1.042 172 S CB -0.276 62.944 63.200 0.033 0.000 0.915 172 S HN 0.456 nan 8.310 nan 0.000 0.439 173 L N -0.317 120.930 121.223 0.039 0.000 2.056 173 L HA -0.125 2.815 4.340 -2.334 0.000 0.207 173 L C 2.355 179.250 176.870 0.042 0.000 1.078 173 L CA 1.576 56.423 54.840 0.013 0.000 0.749 173 L CB -0.565 41.479 42.059 -0.026 0.000 0.901 173 L HN 0.380 nan 8.230 nan 0.000 0.433 174 Y N 1.227 121.523 120.300 -0.008 0.000 2.128 174 Y HA -0.327 2.822 4.550 -2.335 0.000 0.284 174 Y C 2.207 178.180 175.900 0.122 0.000 1.154 174 Y CA 2.230 60.372 58.100 0.070 0.000 1.149 174 Y CB -0.414 38.166 38.460 0.201 0.000 0.976 174 Y HN 0.210 nan 8.280 nan 0.000 0.505 175 N N -0.468 118.257 118.700 0.041 0.000 2.188 175 N HA -0.161 3.178 4.740 -2.334 0.000 0.184 175 N C 1.794 177.332 175.510 0.047 0.000 1.018 175 N CA 1.750 54.807 53.050 0.013 0.000 0.858 175 N CB -0.220 38.390 38.487 0.206 0.000 0.989 175 N HN 0.391 nan 8.380 nan 0.000 0.426 176 M N -0.159 119.448 119.600 0.012 0.000 2.080 176 M HA -0.097 2.983 4.480 -2.334 0.000 0.260 176 M C 2.318 178.605 176.300 -0.022 0.000 1.068 176 M CA 1.681 56.976 55.300 -0.008 0.000 1.109 176 M CB -0.617 31.967 32.600 -0.027 0.000 1.342 176 M HN 0.299 nan 8.290 nan 0.000 0.405 177 G N 0.439 109.189 108.800 -0.084 0.000 2.421 177 G HA2 -0.196 2.364 3.960 -2.334 0.000 0.216 177 G HA3 -0.196 2.364 3.960 -2.334 0.000 0.216 177 G C 1.672 176.490 174.900 -0.137 0.000 1.171 177 G CA 0.763 45.801 45.100 -0.104 0.000 0.775 177 G HN 0.233 nan 8.290 nan 0.000 0.543 178 K N 0.232 120.478 120.400 -0.257 0.000 2.097 178 K HA -0.023 2.897 4.320 -2.334 0.000 0.205 178 K C 2.080 178.590 176.600 -0.149 0.000 1.050 178 K CA 0.752 56.891 56.287 -0.247 0.000 0.938 178 K CB -0.649 31.615 32.500 -0.394 0.000 0.718 178 K HN 0.462 nan 8.250 nan 0.000 0.442 179 H N 0.405 119.402 119.070 -0.122 0.000 2.353 179 H HA -0.059 3.099 4.556 -2.331 0.000 0.300 179 H C 1.923 177.212 175.328 -0.064 0.000 1.090 179 H CA 1.484 57.488 56.048 -0.073 0.000 1.327 179 H CB 0.130 29.859 29.762 -0.055 0.000 1.383 179 H HN 0.198 nan 8.280 nan 0.000 0.508 180 A N 1.070 123.923 122.820 0.054 0.000 1.940 180 A HA -0.155 2.765 4.320 -2.334 0.000 0.219 180 A C 2.444 180.021 177.584 -0.011 0.000 1.176 180 A CA 1.250 53.289 52.037 0.004 0.000 0.631 180 A CB -0.657 18.329 19.000 -0.024 0.000 0.814 180 A HN 0.279 nan 8.150 nan 0.000 0.446 181 L N -0.273 120.932 121.223 -0.031 0.000 2.141 181 L HA -0.055 2.885 4.340 -2.334 0.000 0.209 181 L C 2.346 179.194 176.870 -0.037 0.000 1.094 181 L CA 1.480 56.299 54.840 -0.035 0.000 0.763 181 L CB -0.378 41.647 42.059 -0.057 0.000 0.908 181 L HN 0.158 nan 8.230 nan 0.000 0.437 182 V N -0.176 119.706 119.914 -0.053 0.000 2.295 182 V HA -0.208 2.512 4.120 -2.334 0.000 0.246 182 V C 2.610 178.694 176.094 -0.017 0.000 1.049 182 V CA 1.804 64.074 62.300 -0.050 0.000 1.024 182 V CB -1.638 30.137 31.823 -0.080 0.000 0.648 182 V HN 0.589 nan 8.190 nan 0.000 0.447 183 G N -0.022 108.778 108.800 -0.001 0.000 2.446 183 G HA2 -0.284 2.276 3.960 -2.334 0.000 0.217 183 G HA3 -0.284 2.276 3.960 -2.334 0.000 0.217 183 G C 1.594 176.502 174.900 0.013 0.000 1.168 183 G CA 1.256 46.361 45.100 0.008 0.000 0.771 183 G HN 0.432 nan 8.290 nan 0.000 0.551 184 L N 1.055 122.289 121.223 0.018 0.000 2.012 184 L HA -0.069 2.871 4.340 -2.334 0.000 0.210 184 L C 2.922 179.809 176.870 0.028 0.000 1.073 184 L CA 2.784 57.652 54.840 0.047 0.000 0.748 184 L CB -1.118 40.981 42.059 0.066 0.000 0.891 184 L HN 0.214 nan 8.230 nan 0.000 0.431 185 T N -0.557 113.998 114.554 0.003 0.000 2.684 185 T HA -0.251 2.699 4.350 -2.334 0.000 0.267 185 T C 1.797 176.494 174.700 -0.004 0.000 1.036 185 T CA 1.985 64.078 62.100 -0.011 0.000 1.148 185 T CB -0.252 68.602 68.868 -0.025 0.000 0.863 185 T HN 0.518 nan 8.240 nan 0.000 0.436 186 Q N 0.655 120.455 119.800 -0.000 0.000 2.020 186 Q HA -0.060 2.880 4.340 -2.334 0.000 0.202 186 Q C 2.820 178.829 176.000 0.014 0.000 0.982 186 Q CA 1.553 57.359 55.803 0.004 0.000 0.838 186 Q CB -0.281 28.460 28.738 0.004 0.000 0.899 186 Q HN 0.373 nan 8.270 nan 0.000 0.423 187 S N 0.744 116.459 115.700 0.025 0.000 2.368 187 S HA -0.167 2.903 4.470 -2.334 0.000 0.225 187 S C 2.044 176.674 174.600 0.049 0.000 1.030 187 S CA 1.119 59.343 58.200 0.040 0.000 0.999 187 S CB -0.282 62.949 63.200 0.052 0.000 0.844 187 S HN 0.497 nan 8.310 nan 0.000 0.459 188 A N 1.372 124.220 122.820 0.047 0.000 1.929 188 A HA 0.263 3.183 4.320 -2.334 0.000 0.216 188 A C 2.340 179.943 177.584 0.033 0.000 1.176 188 A CA 1.442 53.505 52.037 0.043 0.000 0.628 188 A CB -1.014 18.000 19.000 0.025 0.000 0.816 188 A HN 0.488 nan 8.150 nan 0.000 0.444 189 A N -0.101 122.728 122.820 0.015 0.000 1.892 189 A HA -0.129 2.791 4.320 -2.334 0.000 0.218 189 A C 2.165 179.758 177.584 0.015 0.000 1.188 189 A CA 1.874 53.914 52.037 0.005 0.000 0.631 189 A CB -0.710 18.282 19.000 -0.013 0.000 0.822 189 A HN 0.745 nan 8.150 nan 0.000 0.447 190 L N -0.297 120.938 121.223 0.019 0.000 2.017 190 L HA -0.132 2.808 4.340 -2.334 0.000 0.208 190 L C 2.319 179.217 176.870 0.047 0.000 1.073 190 L CA 2.755 57.608 54.840 0.022 0.000 0.745 190 L CB -0.471 41.601 42.059 0.020 0.000 0.894 190 L HN 0.592 nan 8.230 nan 0.000 0.432 191 E N -0.968 119.274 120.200 0.070 0.000 2.158 191 E HA -0.118 2.832 4.350 -2.334 0.000 0.191 191 E C 1.975 178.692 176.600 0.195 0.000 0.982 191 E CA 0.776 57.243 56.400 0.112 0.000 0.823 191 E CB -0.010 29.752 29.700 0.103 0.000 0.766 191 E HN 0.593 nan 8.360 nan 0.000 0.468 192 L N -0.200 121.126 121.223 0.171 0.000 2.554 192 L HA 0.250 3.190 4.340 -2.334 0.000 0.225 192 L C 2.341 179.353 176.870 0.237 0.000 1.104 192 L CA 0.299 55.297 54.840 0.263 0.000 0.866 192 L CB 0.008 42.149 42.059 0.137 0.000 1.047 192 L HN 0.128 nan 8.230 nan 0.000 0.468 193 A N 1.515 124.405 122.820 0.116 0.000 1.917 193 A HA -0.143 2.777 4.320 -2.334 0.000 0.219 193 A C -0.048 177.554 177.584 0.030 0.000 1.182 193 A CA 1.682 53.749 52.037 0.051 0.000 0.633 193 A CB -1.685 17.313 19.000 -0.004 0.000 0.819 193 A HN 0.274 nan 8.150 nan 0.000 0.448 194 P HA -0.142 nan 4.420 nan 0.000 0.219 194 P C 0.389 177.550 177.300 -0.231 0.000 1.146 194 P CA 1.066 64.066 63.100 -0.168 0.000 0.808 194 P CB -0.183 31.327 31.700 -0.316 0.000 0.779 195 Y N -1.956 118.354 120.300 0.017 0.000 2.466 195 Y HA 0.356 3.504 4.550 -2.336 0.000 0.272 195 Y C 1.841 177.758 175.900 0.030 0.000 1.169 195 Y CA 0.402 58.515 58.100 0.022 0.000 1.285 195 Y CB -0.485 37.992 38.460 0.028 0.000 1.078 195 Y HN -0.031 nan 8.280 nan 0.000 0.523 196 G N 1.029 109.912 108.800 0.138 0.000 2.143 196 G HA2 -0.304 2.256 3.960 -2.334 0.000 0.248 196 G HA3 -0.304 2.256 3.960 -2.334 0.000 0.248 196 G C -0.028 174.942 174.900 0.116 0.000 0.991 196 G CA 0.055 45.212 45.100 0.096 0.000 0.689 196 G HN 0.349 nan 8.290 nan 0.000 0.522 197 I N 1.027 121.689 120.570 0.155 0.000 2.304 197 I HA 0.384 3.153 4.170 -2.334 0.000 0.291 197 I C 1.005 177.172 176.117 0.085 0.000 1.018 197 I CA -0.704 60.690 61.300 0.157 0.000 1.260 197 I CB 0.862 39.000 38.000 0.230 0.000 1.390 197 I HN 0.021 nan 8.210 nan 0.000 0.475 198 R N 4.761 125.287 120.500 0.044 0.000 2.500 198 R HA 0.703 3.642 4.340 -2.334 0.000 0.275 198 R C -1.043 175.239 176.300 -0.031 0.000 1.051 198 R CA -0.690 55.407 56.100 -0.006 0.000 1.088 198 R CB 1.756 32.039 30.300 -0.028 0.000 1.063 198 R HN 0.356 nan 8.270 nan 0.000 0.511 199 V N 3.074 122.963 119.914 -0.041 0.000 2.524 199 V HA 0.361 3.081 4.120 -2.334 0.000 0.297 199 V C -0.668 175.395 176.094 -0.051 0.000 1.035 199 V CA -0.912 61.353 62.300 -0.059 0.000 0.867 199 V CB 1.567 33.363 31.823 -0.045 0.000 1.004 199 V HN 0.807 nan 8.190 nan 0.000 0.426 200 N N 2.065 120.730 118.700 -0.059 0.000 2.697 200 N HA 0.769 4.109 4.740 -2.334 0.000 0.272 200 N C -0.361 175.124 175.510 -0.042 0.000 1.381 200 N CA -0.397 52.629 53.050 -0.041 0.000 0.797 200 N CB 2.892 41.359 38.487 -0.033 0.000 1.523 200 N HN 0.804 nan 8.380 nan 0.000 0.518 201 G N -0.534 108.250 108.800 -0.027 0.000 2.574 201 G HA2 0.605 3.165 3.960 -2.334 0.000 0.299 201 G HA3 0.605 3.165 3.960 -2.334 0.000 0.299 201 G C -1.362 173.529 174.900 -0.015 0.000 1.298 201 G CA -0.333 44.749 45.100 -0.030 0.000 0.952 201 G HN 0.248 nan 8.290 nan 0.000 0.477 202 V N 0.406 120.307 119.914 -0.021 0.000 2.487 202 V HA 0.704 3.424 4.120 -2.334 0.000 0.298 202 V C 0.101 176.178 176.094 -0.027 0.000 1.028 202 V CA -0.703 61.589 62.300 -0.013 0.000 0.860 202 V CB 1.610 33.428 31.823 -0.009 0.000 0.991 202 V HN 1.153 nan 8.190 nan 0.000 0.427 203 A N 7.181 129.985 122.820 -0.027 0.000 2.508 203 A HA 0.811 3.730 4.320 -2.334 0.000 0.336 203 A C -2.767 174.794 177.584 -0.038 0.000 1.360 203 A CA -1.623 50.391 52.037 -0.037 0.000 0.841 203 A CB 0.534 19.510 19.000 -0.041 0.000 1.136 203 A HN 0.597 nan 8.150 nan 0.000 0.489 204 P HA 0.284 nan 4.420 nan 0.000 0.272 204 P C 0.951 178.214 177.300 -0.062 0.000 1.230 204 P CA 0.267 63.333 63.100 -0.057 0.000 0.788 204 P CB 1.306 32.959 31.700 -0.078 0.000 0.949 205 G N 0.436 109.201 108.800 -0.058 0.000 2.543 205 G HA2 0.181 2.741 3.960 -2.334 0.000 0.221 205 G HA3 0.181 2.741 3.960 -2.334 0.000 0.221 205 G C -0.530 174.308 174.900 -0.103 0.000 1.902 205 G CA -0.002 45.066 45.100 -0.053 0.000 0.838 205 G HN 0.419 nan 8.290 nan 0.000 0.650 206 V N 1.364 121.231 119.914 -0.079 0.000 2.350 206 V HA 0.563 3.283 4.120 -2.334 0.000 0.276 206 V C 0.324 176.354 176.094 -0.108 0.000 1.028 206 V CA -0.152 62.069 62.300 -0.133 0.000 0.860 206 V CB 0.794 32.588 31.823 -0.050 0.000 0.990 206 V HN 0.519 nan 8.190 nan 0.000 0.453 207 S N 4.449 120.059 115.700 -0.150 0.000 3.986 207 S HA 0.578 3.647 4.470 -2.334 0.000 0.228 207 S C -0.020 174.506 174.600 -0.123 0.000 1.044 207 S CA -0.711 57.422 58.200 -0.112 0.000 1.556 207 S CB 0.476 63.613 63.200 -0.106 0.000 1.056 207 S HN 0.534 nan 8.310 nan 0.000 0.715 208 L N 2.919 124.076 121.223 -0.109 0.000 2.700 208 L HA 0.058 2.998 4.340 -2.334 0.000 0.276 208 L C -0.241 176.551 176.870 -0.130 0.000 1.200 208 L CA 0.039 54.822 54.840 -0.096 0.000 0.951 208 L CB -0.645 41.369 42.059 -0.075 0.000 1.226 208 L HN 0.467 nan 8.230 nan 0.000 0.489 209 L N 5.603 126.763 121.223 -0.105 0.000 2.466 209 L HA 0.274 3.214 4.340 -2.334 0.000 0.257 209 L C -1.755 175.071 176.870 -0.073 0.000 1.189 209 L CA -1.821 52.950 54.840 -0.116 0.000 0.813 209 L CB -0.012 42.007 42.059 -0.067 0.000 1.118 209 L HN 0.415 nan 8.230 nan 0.000 0.471 210 P HA -0.049 nan 4.420 nan 0.000 0.268 210 P C 0.630 177.933 177.300 0.006 0.000 1.204 210 P CA -0.118 62.979 63.100 -0.005 0.000 0.768 210 P CB 0.826 32.546 31.700 0.034 0.000 0.842 211 V N 3.119 123.039 119.914 0.009 0.000 2.324 211 V HA -0.299 2.421 4.120 -2.334 0.000 0.250 211 V C 1.785 177.890 176.094 0.018 0.000 1.060 211 V CA 2.794 65.100 62.300 0.010 0.000 1.042 211 V CB -1.227 30.601 31.823 0.009 0.000 0.650 211 V HN 0.626 nan 8.190 nan 0.000 0.450 212 A N -0.346 122.490 122.820 0.026 0.000 2.169 212 A HA 0.241 3.161 4.320 -2.334 0.000 0.212 212 A C 1.499 179.106 177.584 0.038 0.000 1.153 212 A CA 0.675 52.730 52.037 0.030 0.000 0.756 212 A CB -0.455 18.564 19.000 0.032 0.000 0.813 212 A HN 0.697 nan 8.150 nan 0.000 0.471 213 M N 1.370 120.997 119.600 0.044 0.000 2.269 213 M HA 0.289 3.369 4.480 -2.334 0.000 0.350 213 M C 0.667 177.000 176.300 0.056 0.000 1.429 213 M CA 0.073 55.409 55.300 0.060 0.000 1.063 213 M CB 0.275 32.916 32.600 0.067 0.000 1.841 213 M HN 0.295 nan 8.290 nan 0.000 0.455 214 G N 3.905 112.740 108.800 0.059 0.000 2.432 214 G HA2 0.017 2.577 3.960 -2.334 0.000 0.239 214 G HA3 0.017 2.577 3.960 -2.334 0.000 0.239 214 G C 0.579 175.512 174.900 0.056 0.000 1.291 214 G CA -0.524 44.605 45.100 0.050 0.000 0.863 214 G HN 0.908 nan 8.290 nan 0.000 0.560 215 E N 1.079 121.305 120.200 0.043 0.000 2.147 215 E HA -0.204 2.746 4.350 -2.334 0.000 0.199 215 E C 2.481 179.110 176.600 0.048 0.000 1.005 215 E CA 1.508 57.934 56.400 0.043 0.000 0.810 215 E CB -0.036 29.682 29.700 0.030 0.000 0.736 215 E HN 0.886 nan 8.360 nan 0.000 0.460 216 E N 1.116 121.340 120.200 0.041 0.000 2.085 216 E HA -0.251 2.699 4.350 -2.334 0.000 0.194 216 E C 1.888 178.516 176.600 0.047 0.000 0.994 216 E CA 1.429 57.850 56.400 0.034 0.000 0.801 216 E CB -0.362 29.353 29.700 0.024 0.000 0.743 216 E HN 0.399 nan 8.360 nan 0.000 0.453 217 E N 0.895 121.139 120.200 0.074 0.000 2.107 217 E HA -0.093 2.857 4.350 -2.334 0.000 0.191 217 E C 2.122 178.843 176.600 0.202 0.000 0.982 217 E CA 0.589 57.060 56.400 0.118 0.000 0.809 217 E CB 0.146 29.935 29.700 0.148 0.000 0.756 217 E HN 0.215 nan 8.360 nan 0.000 0.459 218 K N 0.513 121.014 120.400 0.169 0.000 2.103 218 K HA -0.161 2.759 4.320 -2.334 0.000 0.207 218 K C 1.642 178.341 176.600 0.166 0.000 1.048 218 K CA 1.446 57.843 56.287 0.184 0.000 0.930 218 K CB -0.028 32.532 32.500 0.100 0.000 0.716 218 K HN 0.101 nan 8.250 nan 0.000 0.444 219 D N 0.673 121.130 120.400 0.096 0.000 2.219 219 D HA -0.084 3.156 4.640 -2.334 0.000 0.205 219 D C 1.619 177.936 176.300 0.028 0.000 0.970 219 D CA 1.042 55.077 54.000 0.057 0.000 0.851 219 D CB 0.098 40.916 40.800 0.029 0.000 0.943 219 D HN 0.129 nan 8.370 nan 0.000 0.488 220 K N -0.658 119.738 120.400 -0.007 0.000 2.057 220 K HA -0.135 2.785 4.320 -2.334 0.000 0.207 220 K C 2.072 178.546 176.600 -0.210 0.000 1.049 220 K CA 0.961 57.163 56.287 -0.143 0.000 0.931 220 K CB -0.108 32.247 32.500 -0.241 0.000 0.714 220 K HN 0.220 nan 8.250 nan 0.000 0.440 221 W N 1.056 122.352 121.300 -0.007 0.000 2.379 221 W HA -0.069 3.191 4.660 -2.334 0.000 0.307 221 W C 2.323 178.831 176.519 -0.018 0.000 1.200 221 W CA 0.766 58.102 57.345 -0.014 0.000 1.297 221 W CB -0.160 29.289 29.460 -0.017 0.000 1.140 221 W HN -0.027 nan 8.180 nan 0.000 0.507 222 R N 0.238 120.860 120.500 0.203 0.000 2.091 222 R HA -0.150 2.790 4.340 -2.334 0.000 0.238 222 R C 2.094 178.429 176.300 0.058 0.000 1.136 222 R CA 1.638 57.803 56.100 0.109 0.000 0.959 222 R CB -0.558 29.787 30.300 0.075 0.000 0.856 222 R HN 0.174 nan 8.270 nan 0.000 0.437 223 R N 0.720 121.236 120.500 0.025 0.000 2.241 223 R HA -0.094 2.846 4.340 -2.334 0.000 0.224 223 R C 1.829 178.117 176.300 -0.021 0.000 1.101 223 R CA 1.041 57.136 56.100 -0.008 0.000 0.995 223 R CB -0.025 30.259 30.300 -0.028 0.000 0.870 223 R HN 0.246 nan 8.270 nan 0.000 0.463 224 K N 0.210 120.600 120.400 -0.016 0.000 2.288 224 K HA 0.020 2.940 4.320 -2.334 0.000 0.201 224 K C 0.344 176.947 176.600 0.005 0.000 1.048 224 K CA 0.480 56.753 56.287 -0.023 0.000 0.956 224 K CB 0.336 32.824 32.500 -0.019 0.000 0.746 224 K HN -0.061 nan 8.250 nan 0.000 0.461 225 V N 3.171 123.102 119.914 0.028 0.000 2.408 225 V HA 0.044 2.764 4.120 -2.334 0.000 0.267 225 V C -1.710 174.386 176.094 0.003 0.000 1.047 225 V CA -1.254 61.061 62.300 0.024 0.000 0.937 225 V CB 1.095 32.940 31.823 0.036 0.000 0.999 225 V HN 0.012 nan 8.190 nan 0.000 0.472 226 P HA -0.111 nan 4.420 nan 0.000 0.215 226 P C 0.559 177.854 177.300 -0.009 0.000 1.153 226 P CA 0.658 63.749 63.100 -0.014 0.000 0.853 226 P CB 0.194 31.883 31.700 -0.018 0.000 0.788 227 L N -0.282 120.937 121.223 -0.006 0.000 2.375 227 L HA 0.447 3.387 4.340 -2.334 0.000 0.276 227 L C 1.106 177.973 176.870 -0.004 0.000 1.162 227 L CA 0.411 55.247 54.840 -0.007 0.000 0.991 227 L CB -1.173 40.880 42.059 -0.009 0.000 1.315 227 L HN 0.305 nan 8.230 nan 0.000 0.431 228 G N 2.943 111.741 108.800 -0.004 0.000 2.175 228 G HA2 -0.338 2.222 3.960 -2.334 0.000 0.244 228 G HA3 -0.338 2.222 3.960 -2.334 0.000 0.244 228 G C 0.685 175.587 174.900 0.002 0.000 0.982 228 G CA 0.042 45.141 45.100 -0.002 0.000 0.641 228 G HN 0.604 nan 8.290 nan 0.000 0.527 229 R N -0.968 119.535 120.500 0.005 0.000 3.333 229 R HA -0.196 2.744 4.340 -2.334 0.000 0.256 229 R C 0.742 177.053 176.300 0.018 0.000 1.010 229 R CA 1.993 58.099 56.100 0.011 0.000 0.680 229 R CB -1.643 28.659 30.300 0.005 0.000 1.102 229 R HN 1.224 nan 8.270 nan 0.000 0.440 230 R N -0.971 119.541 120.500 0.020 0.000 2.739 230 R HA 0.444 3.384 4.340 -2.334 0.000 0.271 230 R C -0.617 175.695 176.300 0.021 0.000 1.010 230 R CA -1.260 54.853 56.100 0.021 0.000 0.897 230 R CB 1.208 31.514 30.300 0.010 0.000 1.236 230 R HN 0.072 nan 8.270 nan 0.000 0.466 231 E N 1.847 122.058 120.200 0.018 0.000 2.374 231 E HA 0.310 3.260 4.350 -2.334 0.000 0.260 231 E C -0.472 176.119 176.600 -0.014 0.000 1.101 231 E CA -0.454 55.946 56.400 -0.001 0.000 0.907 231 E CB 0.976 30.666 29.700 -0.016 0.000 1.014 231 E HN 0.662 nan 8.360 nan 0.000 0.427 232 A N 2.276 125.081 122.820 -0.026 0.000 2.477 232 A HA 0.242 3.162 4.320 -2.334 0.000 0.246 232 A C 0.600 178.166 177.584 -0.031 0.000 1.078 232 A CA 0.099 52.119 52.037 -0.028 0.000 0.770 232 A CB -0.177 18.802 19.000 -0.035 0.000 1.011 232 A HN 0.734 nan 8.150 nan 0.000 0.494 233 S N 1.840 117.526 115.700 -0.024 0.000 2.589 233 S HA 0.402 3.472 4.470 -2.334 0.000 0.265 233 S C 1.318 175.901 174.600 -0.027 0.000 1.342 233 S CA -0.129 58.057 58.200 -0.023 0.000 1.005 233 S CB 0.990 64.180 63.200 -0.016 0.000 0.909 233 S HN 1.605 nan 8.310 nan 0.000 0.555 234 A N 0.867 123.671 122.820 -0.027 0.000 1.972 234 A HA -0.041 2.879 4.320 -2.334 0.000 0.219 234 A C 1.979 179.552 177.584 -0.019 0.000 1.169 234 A CA 1.623 53.644 52.037 -0.027 0.000 0.635 234 A CB -1.032 17.954 19.000 -0.024 0.000 0.810 234 A HN 0.886 nan 8.150 nan 0.000 0.446 235 E N -0.099 120.092 120.200 -0.014 0.000 2.150 235 E HA -0.152 2.798 4.350 -2.334 0.000 0.193 235 E C 2.160 178.755 176.600 -0.008 0.000 0.985 235 E CA 1.299 57.694 56.400 -0.008 0.000 0.814 235 E CB -0.246 29.452 29.700 -0.004 0.000 0.752 235 E HN 0.754 nan 8.360 nan 0.000 0.466 236 Q N -0.187 119.606 119.800 -0.013 0.000 2.079 236 Q HA -0.122 2.818 4.340 -2.334 0.000 0.200 236 Q C 1.901 177.893 176.000 -0.014 0.000 0.974 236 Q CA 0.885 56.680 55.803 -0.014 0.000 0.840 236 Q CB -0.015 28.712 28.738 -0.018 0.000 0.898 236 Q HN 0.271 nan 8.270 nan 0.000 0.430 237 I N 0.730 121.289 120.570 -0.019 0.000 2.179 237 I HA -0.234 2.536 4.170 -2.334 0.000 0.242 237 I C 2.370 178.481 176.117 -0.010 0.000 1.088 237 I CA 1.412 62.701 61.300 -0.019 0.000 1.357 237 I CB -1.656 36.326 38.000 -0.030 0.000 1.051 237 I HN 0.128 nan 8.210 nan 0.000 0.409 238 A N 0.586 123.399 122.820 -0.010 0.000 1.940 238 A HA -0.238 2.682 4.320 -2.334 0.000 0.219 238 A C 2.002 179.591 177.584 0.008 0.000 1.176 238 A CA 1.987 54.020 52.037 -0.007 0.000 0.631 238 A CB -0.664 18.332 19.000 -0.007 0.000 0.814 238 A HN 0.374 nan 8.150 nan 0.000 0.446 239 D N -0.052 120.356 120.400 0.014 0.000 2.149 239 D HA -0.085 3.155 4.640 -2.334 0.000 0.198 239 D C 2.205 178.545 176.300 0.066 0.000 0.990 239 D CA 1.527 55.546 54.000 0.032 0.000 0.839 239 D CB -0.308 40.500 40.800 0.013 0.000 0.948 239 D HN 0.453 nan 8.370 nan 0.000 0.460 240 A N 0.369 123.220 122.820 0.052 0.000 1.929 240 A HA -0.081 2.839 4.320 -2.334 0.000 0.216 240 A C 2.531 180.190 177.584 0.124 0.000 1.176 240 A CA 0.880 52.976 52.037 0.097 0.000 0.628 240 A CB -0.579 18.451 19.000 0.050 0.000 0.816 240 A HN 0.129 nan 8.150 nan 0.000 0.444 241 V N 0.787 120.730 119.914 0.049 0.000 2.287 241 V HA -0.275 2.444 4.120 -2.334 0.000 0.248 241 V C 2.448 178.543 176.094 0.001 0.000 1.053 241 V CA 1.844 64.148 62.300 0.006 0.000 1.027 241 V CB -0.713 31.090 31.823 -0.034 0.000 0.646 241 V HN 0.511 nan 8.190 nan 0.000 0.447 242 I N -0.410 120.173 120.570 0.021 0.000 2.163 242 I HA -0.269 2.501 4.170 -2.334 0.000 0.243 242 I C 2.398 178.563 176.117 0.081 0.000 1.085 242 I CA 2.030 63.347 61.300 0.029 0.000 1.347 242 I CB -1.106 36.922 38.000 0.047 0.000 1.044 242 I HN 0.388 nan 8.210 nan 0.000 0.408 243 F N 1.968 121.914 119.950 -0.007 0.000 2.065 243 F HA -0.248 4.289 4.527 0.017 0.000 0.298 243 F C 2.397 178.200 175.800 0.005 0.000 1.112 243 F CA 1.777 59.780 58.000 0.004 0.000 1.212 243 F CB -0.619 38.382 39.000 0.001 0.000 0.975 243 F HN -0.073 nan 8.300 nan 0.000 0.476 244 L N 0.107 121.228 121.223 -0.169 0.000 2.131 244 L HA -0.170 2.770 4.340 -2.334 0.000 0.210 244 L C 2.385 179.121 176.870 -0.223 0.000 1.092 244 L CA 1.254 55.932 54.840 -0.270 0.000 0.759 244 L CB -0.790 41.225 42.059 -0.072 0.000 0.903 244 L HN 0.321 nan 8.230 nan 0.000 0.435 245 V N -3.967 115.862 119.914 -0.142 0.000 3.406 245 V HA 0.065 2.785 4.120 -2.334 0.000 0.263 245 V C 1.411 177.480 176.094 -0.042 0.000 1.172 245 V CA 0.291 62.542 62.300 -0.082 0.000 1.140 245 V CB -0.583 31.183 31.823 -0.095 0.000 0.784 245 V HN 0.394 nan 8.190 nan 0.000 0.467 246 S N 0.751 116.390 115.700 -0.102 0.000 2.624 246 S HA 0.519 3.589 4.470 -2.334 0.000 0.263 246 S C 1.481 176.028 174.600 -0.089 0.000 1.287 246 S CA 0.190 58.357 58.200 -0.054 0.000 0.990 246 S CB 0.956 64.135 63.200 -0.035 0.000 0.950 246 S HN 0.630 nan 8.310 nan 0.000 0.561 247 G N 0.368 109.147 108.800 -0.035 0.000 2.498 247 G HA2 -0.086 2.474 3.960 -2.334 0.000 0.219 247 G HA3 -0.086 2.474 3.960 -2.334 0.000 0.219 247 G C 1.106 175.983 174.900 -0.038 0.000 1.119 247 G CA 0.572 45.655 45.100 -0.027 0.000 0.766 247 G HN 0.718 nan 8.290 nan 0.000 0.552 248 S N 0.096 115.761 115.700 -0.059 0.000 2.607 248 S HA 0.305 3.375 4.470 -2.334 0.000 0.224 248 S C 1.690 176.191 174.600 -0.165 0.000 0.969 248 S CA 0.516 58.705 58.200 -0.019 0.000 0.927 248 S CB 0.276 63.568 63.200 0.152 0.000 0.772 248 S HN 0.538 nan 8.310 nan 0.000 0.533 249 A N 0.466 123.078 122.820 -0.347 0.000 2.631 249 A HA 0.325 3.245 4.320 -2.334 0.000 0.294 249 A C 1.262 178.764 177.584 -0.137 0.000 1.156 249 A CA -0.400 51.401 52.037 -0.394 0.000 0.963 249 A CB 0.052 18.600 19.000 -0.752 0.000 1.202 249 A HN 0.300 nan 8.150 nan 0.000 0.523 250 Q N -1.462 118.313 119.800 -0.042 0.000 2.437 250 Q HA -0.097 2.843 4.340 -2.334 0.000 0.210 250 Q C 0.681 176.741 176.000 0.100 0.000 0.972 250 Q CA 1.078 56.893 55.803 0.019 0.000 0.903 250 Q CB -0.041 28.717 28.738 0.034 0.000 0.967 250 Q HN 0.831 nan 8.270 nan 0.000 0.486 251 Y N -0.098 120.186 120.300 -0.027 0.000 2.467 251 Y HA 0.256 3.395 4.550 -2.351 0.000 0.250 251 Y C 0.122 176.020 175.900 -0.004 0.000 1.155 251 Y CA -0.345 57.751 58.100 -0.007 0.000 1.249 251 Y CB 0.738 39.202 38.460 0.006 0.000 1.146 251 Y HN -0.123 nan 8.280 nan 0.000 0.524 252 I N 1.111 121.689 120.570 0.013 0.000 2.312 252 I HA 0.233 3.003 4.170 -2.334 0.000 0.291 252 I C 0.076 176.152 176.117 -0.068 0.000 1.031 252 I CA -0.052 61.237 61.300 -0.017 0.000 1.293 252 I CB 1.076 39.081 38.000 0.008 0.000 1.403 252 I HN -0.060 nan 8.210 nan 0.000 0.484 253 T N 3.660 118.161 114.554 -0.088 0.000 2.933 253 T HA 0.545 3.495 4.350 -2.334 0.000 0.305 253 T C 0.403 175.071 174.700 -0.054 0.000 1.092 253 T CA 0.308 62.364 62.100 -0.073 0.000 1.008 253 T CB 1.496 70.314 68.868 -0.084 0.000 1.102 253 T HN 0.937 nan 8.240 nan 0.000 0.469 254 G N 2.453 111.231 108.800 -0.036 0.000 2.143 254 G HA2 -0.199 2.361 3.960 -2.334 0.000 0.248 254 G HA3 -0.199 2.361 3.960 -2.334 0.000 0.248 254 G C 0.084 174.976 174.900 -0.014 0.000 0.991 254 G CA 0.396 45.482 45.100 -0.024 0.000 0.689 254 G HN 0.940 nan 8.290 nan 0.000 0.522 255 S N -0.442 115.254 115.700 -0.008 0.000 2.525 255 S HA 0.753 3.823 4.470 -2.334 0.000 0.290 255 S C 0.169 174.773 174.600 0.008 0.000 1.152 255 S CA -0.482 57.723 58.200 0.010 0.000 1.072 255 S CB 1.692 64.912 63.200 0.034 0.000 1.027 255 S HN 0.380 nan 8.310 nan 0.000 0.500 256 I N 2.911 123.485 120.570 0.006 0.000 2.382 256 I HA 0.388 3.158 4.170 -2.334 0.000 0.286 256 I C -0.733 175.390 176.117 0.010 0.000 1.002 256 I CA -0.393 60.907 61.300 -0.001 0.000 1.135 256 I CB 1.167 39.156 38.000 -0.020 0.000 1.288 256 I HN 0.454 nan 8.210 nan 0.000 0.448 257 I N 6.814 127.396 120.570 0.020 0.000 2.301 257 I HA 0.213 2.983 4.170 -2.334 0.000 0.292 257 I C 0.332 176.449 176.117 0.001 0.000 1.046 257 I CA -0.567 60.746 61.300 0.021 0.000 1.282 257 I CB 0.458 38.488 38.000 0.049 0.000 1.409 257 I HN 0.456 nan 8.210 nan 0.000 0.484 258 K N 5.109 125.504 120.400 -0.007 0.000 2.350 258 K HA 0.299 3.219 4.320 -2.334 0.000 0.279 258 K C -0.537 176.052 176.600 -0.017 0.000 1.027 258 K CA -0.154 56.124 56.287 -0.015 0.000 0.969 258 K CB 1.278 33.770 32.500 -0.013 0.000 0.954 258 K HN 0.360 nan 8.250 nan 0.000 0.474 259 V N 4.251 124.152 119.914 -0.021 0.000 2.313 259 V HA 0.046 2.766 4.120 -2.334 0.000 0.262 259 V C -0.297 175.782 176.094 -0.025 0.000 1.011 259 V CA -0.454 61.831 62.300 -0.024 0.000 0.858 259 V CB 0.429 32.238 31.823 -0.024 0.000 1.104 259 V HN 0.900 nan 8.190 nan 0.000 0.456 260 D N 1.257 121.645 120.400 -0.019 0.000 2.539 260 D HA 0.156 3.396 4.640 -2.334 0.000 0.232 260 D C 1.315 177.611 176.300 -0.006 0.000 1.256 260 D CA 0.395 54.386 54.000 -0.015 0.000 0.810 260 D CB 0.714 41.508 40.800 -0.010 0.000 1.090 260 D HN 0.603 nan 8.370 nan 0.000 0.519 261 G N 0.573 109.367 108.800 -0.010 0.000 2.203 261 G HA2 -0.097 2.462 3.960 -2.334 0.000 0.263 261 G HA3 -0.097 2.462 3.960 -2.334 0.000 0.263 261 G C 1.265 176.163 174.900 -0.004 0.000 1.012 261 G CA 0.770 45.865 45.100 -0.007 0.000 0.749 261 G HN 1.445 nan 8.290 nan 0.000 0.512 262 G N -1.753 107.044 108.800 -0.004 0.000 2.179 262 G HA2 -0.170 2.390 3.960 -2.334 0.000 0.260 262 G HA3 -0.170 2.390 3.960 -2.334 0.000 0.260 262 G C 1.207 176.108 174.900 0.002 0.000 0.977 262 G CA 1.104 46.202 45.100 -0.003 0.000 0.641 262 G HN 1.632 nan 8.290 nan 0.000 0.533 263 L N 2.188 123.418 121.223 0.011 0.000 2.043 263 L HA -0.035 2.905 4.340 -2.334 0.000 0.212 263 L C 2.898 179.785 176.870 0.028 0.000 1.075 263 L CA 3.456 58.312 54.840 0.027 0.000 0.752 263 L CB -0.680 41.410 42.059 0.051 0.000 0.891 263 L HN 0.843 nan 8.230 nan 0.000 0.432 264 S N -1.498 114.216 115.700 0.024 0.000 2.507 264 S HA -0.101 2.969 4.470 -2.334 0.000 0.235 264 S C 1.770 176.385 174.600 0.025 0.000 0.988 264 S CA 1.081 59.298 58.200 0.029 0.000 0.944 264 S CB -0.819 62.394 63.200 0.021 0.000 0.762 264 S HN 0.547 nan 8.310 nan 0.000 0.526 265 L N 1.165 122.397 121.223 0.014 0.000 2.558 265 L HA 0.255 3.195 4.340 -2.334 0.000 0.225 265 L C 0.039 176.909 176.870 0.001 0.000 1.128 265 L CA -0.130 54.717 54.840 0.012 0.000 0.868 265 L CB -0.090 41.972 42.059 0.005 0.000 1.006 265 L HN 0.172 nan 8.230 nan 0.000 0.454 266 V N 0.698 120.600 119.914 -0.020 0.000 2.406 266 V HA 0.076 2.796 4.120 -2.334 0.000 0.272 266 V C 0.152 176.205 176.094 -0.068 0.000 1.043 266 V CA -0.823 61.420 62.300 -0.095 0.000 0.915 266 V CB 0.336 32.099 31.823 -0.100 0.000 0.988 266 V HN 0.354 nan 8.190 nan 0.000 0.466 267 H N 3.558 122.634 119.070 0.011 0.000 2.603 267 H HA 0.707 3.863 4.556 -2.333 0.000 0.370 267 H C 0.481 175.812 175.328 0.005 0.000 1.225 267 H CA -0.015 56.039 56.048 0.011 0.000 1.410 267 H CB 0.328 30.095 29.762 0.008 0.000 1.495 267 H HN 0.754 nan 8.280 nan 0.000 0.602 268 A N 0.000 122.969 122.820 0.249 0.000 2.254 268 A HA 0.000 2.920 4.320 -2.334 0.000 0.244 268 A CA 0.000 52.132 52.037 0.158 0.000 0.836 268 A CB 0.000 19.060 19.000 0.100 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486