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 3jqd_1_C DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE XNLSIVNLCD AMVDQPXMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE 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 0.000 176.539 176.600 -0.101 0.000 1.382 2 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 2 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 3 A N 4.830 127.572 122.820 -0.130 0.000 2.388 3 A HA 0.629 4.175 4.320 -1.291 0.000 0.257 3 A C -2.165 175.279 177.584 -0.232 0.000 1.095 3 A CA -0.969 50.945 52.037 -0.205 0.000 0.791 3 A CB -0.033 18.832 19.000 -0.226 0.000 1.029 3 A HN 0.405 nan 8.150 nan 0.000 0.489 4 P HA 0.430 nan 4.420 nan 0.000 0.274 4 P C -0.624 176.573 177.300 -0.172 0.000 1.246 4 P CA -0.063 62.876 63.100 -0.268 0.000 0.795 4 P CB 1.126 32.569 31.700 -0.429 0.000 1.006 5 A N 0.665 123.484 122.820 -0.001 0.000 2.365 5 A HA 0.751 4.297 4.320 -1.291 0.000 0.318 5 A C -0.853 176.838 177.584 0.177 0.000 1.091 5 A CA -0.653 51.394 52.037 0.017 0.000 0.763 5 A CB 1.394 20.376 19.000 -0.031 0.000 1.248 5 A HN 0.600 nan 8.150 nan 0.000 0.442 6 A N 1.209 124.113 122.820 0.139 0.000 2.386 6 A HA 0.714 4.260 4.320 -1.291 0.000 0.311 6 A C -0.920 176.718 177.584 0.090 0.000 1.068 6 A CA -0.482 51.592 52.037 0.062 0.000 0.743 6 A CB 1.384 20.302 19.000 -0.136 0.000 1.258 6 A HN 1.130 nan 8.150 nan 0.000 0.429 7 V N 2.020 121.981 119.914 0.078 0.000 2.427 7 V HA 0.491 3.836 4.120 -1.291 0.000 0.286 7 V C -0.481 175.633 176.094 0.033 0.000 1.034 7 V CA -0.319 62.033 62.300 0.087 0.000 0.893 7 V CB 1.492 33.373 31.823 0.097 0.000 0.982 7 V HN 0.637 nan 8.190 nan 0.000 0.452 8 V N 4.077 124.029 119.914 0.063 0.000 2.443 8 V HA 0.386 3.732 4.120 -1.291 0.000 0.293 8 V C 0.302 176.463 176.094 0.112 0.000 1.021 8 V CA -0.648 61.681 62.300 0.048 0.000 0.848 8 V CB 1.999 33.843 31.823 0.037 0.000 0.998 8 V HN 0.998 nan 8.190 nan 0.000 0.424 9 T N 0.704 115.308 114.554 0.083 0.000 2.907 9 T HA 0.521 4.096 4.350 -1.291 0.000 0.298 9 T C 1.072 175.926 174.700 0.256 0.000 1.017 9 T CA 0.410 62.614 62.100 0.174 0.000 1.118 9 T CB 1.302 70.135 68.868 -0.057 0.000 0.948 9 T HN 1.981 nan 8.240 nan 0.000 0.531 10 G N 1.363 110.435 108.800 0.453 0.000 2.295 10 G HA2 -0.043 3.142 3.960 -1.291 0.000 0.287 10 G HA3 -0.043 3.142 3.960 -1.291 0.000 0.287 10 G C 0.671 175.656 174.900 0.141 0.000 1.055 10 G CA -0.021 45.220 45.100 0.234 0.000 0.922 10 G HN 1.547 nan 8.290 nan 0.000 0.503 11 A N -0.963 121.940 122.820 0.138 0.000 2.275 11 A HA 0.703 4.248 4.320 -1.291 0.000 0.212 11 A C 2.365 179.981 177.584 0.054 0.000 1.201 11 A CA 1.313 53.403 52.037 0.087 0.000 0.843 11 A CB -0.128 18.928 19.000 0.093 0.000 0.873 11 A HN 1.723 nan 8.150 nan 0.000 0.492 12 A N -0.142 122.710 122.820 0.054 0.000 2.014 12 A HA 0.128 3.673 4.320 -1.291 0.000 0.218 12 A C 1.108 178.690 177.584 -0.003 0.000 1.163 12 A CA 0.957 52.996 52.037 0.004 0.000 0.652 12 A CB 0.072 19.059 19.000 -0.021 0.000 0.808 12 A HN 0.426 nan 8.150 nan 0.000 0.449 13 K N -2.385 118.024 120.400 0.015 0.000 2.495 13 K HA 0.566 4.112 4.320 -1.291 0.000 0.268 13 K C -0.072 176.532 176.600 0.008 0.000 1.008 13 K CA -1.005 55.286 56.287 0.007 0.000 0.882 13 K CB 2.002 34.509 32.500 0.010 0.000 1.443 13 K HN 0.239 nan 8.250 nan 0.000 0.447 14 R N -0.287 120.212 120.500 -0.002 0.000 3.853 14 R HA -0.319 3.246 4.340 -1.291 0.000 0.440 14 R C 1.612 177.905 176.300 -0.011 0.000 0.241 14 R CA 1.786 57.880 56.100 -0.010 0.000 1.395 14 R CB -1.515 28.777 30.300 -0.013 0.000 0.984 14 R HN 0.638 nan 8.270 nan 0.000 0.570 15 I N 0.405 120.965 120.570 -0.017 0.000 2.315 15 I HA -0.150 3.246 4.170 -1.291 0.000 0.248 15 I C 2.525 178.637 176.117 -0.008 0.000 1.117 15 I CA 1.699 62.987 61.300 -0.020 0.000 1.404 15 I CB -0.576 37.404 38.000 -0.033 0.000 1.071 15 I HN 0.739 nan 8.210 nan 0.000 0.419 16 G N 0.528 109.331 108.800 0.006 0.000 2.440 16 G HA2 -0.284 2.902 3.960 -1.291 0.000 0.218 16 G HA3 -0.284 2.902 3.960 -1.291 0.000 0.218 16 G C 1.782 176.692 174.900 0.017 0.000 1.154 16 G CA 0.617 45.729 45.100 0.019 0.000 0.767 16 G HN 0.262 nan 8.290 nan 0.000 0.552 17 R N 0.469 120.977 120.500 0.012 0.000 2.083 17 R HA -0.025 3.540 4.340 -1.291 0.000 0.237 17 R C 2.897 179.197 176.300 0.000 0.000 1.137 17 R CA 1.508 57.611 56.100 0.005 0.000 0.951 17 R CB -0.384 29.914 30.300 -0.003 0.000 0.851 17 R HN 0.303 nan 8.270 nan 0.000 0.434 18 A N 0.895 123.713 122.820 -0.003 0.000 1.902 18 A HA -0.136 3.409 4.320 -1.291 0.000 0.217 18 A C 2.137 179.721 177.584 -0.001 0.000 1.181 18 A CA 1.351 53.387 52.037 -0.003 0.000 0.623 18 A CB -0.458 18.538 19.000 -0.007 0.000 0.818 18 A HN 0.355 nan 8.150 nan 0.000 0.443 19 I N -0.297 120.269 120.570 -0.006 0.000 2.179 19 I HA -0.278 3.118 4.170 -1.291 0.000 0.242 19 I C 2.992 179.101 176.117 -0.013 0.000 1.088 19 I CA 1.030 62.321 61.300 -0.016 0.000 1.357 19 I CB -0.375 37.609 38.000 -0.026 0.000 1.051 19 I HN 0.359 nan 8.210 nan 0.000 0.409 20 A N 0.519 123.340 122.820 0.002 0.000 1.883 20 A HA -0.168 3.378 4.320 -1.291 0.000 0.217 20 A C 2.441 180.051 177.584 0.043 0.000 1.186 20 A CA 1.955 54.003 52.037 0.019 0.000 0.624 20 A CB -1.041 17.974 19.000 0.027 0.000 0.822 20 A HN 0.234 nan 8.150 nan 0.000 0.444 21 V N 0.015 119.945 119.914 0.027 0.000 2.295 21 V HA -0.277 3.068 4.120 -1.291 0.000 0.246 21 V C 2.547 178.690 176.094 0.081 0.000 1.049 21 V CA 2.462 64.787 62.300 0.041 0.000 1.024 21 V CB -0.653 31.177 31.823 0.012 0.000 0.648 21 V HN 0.630 nan 8.190 nan 0.000 0.447 22 K N -0.415 120.014 120.400 0.048 0.000 2.057 22 K HA -0.107 3.438 4.320 -1.291 0.000 0.206 22 K C 2.142 178.778 176.600 0.060 0.000 1.050 22 K CA 1.267 57.582 56.287 0.048 0.000 0.935 22 K CB -0.192 32.322 32.500 0.024 0.000 0.715 22 K HN 0.357 nan 8.250 nan 0.000 0.439 23 L N 0.076 121.317 121.223 0.030 0.000 2.046 23 L HA -0.247 3.318 4.340 -1.291 0.000 0.208 23 L C 2.736 179.702 176.870 0.159 0.000 1.077 23 L CA 1.397 56.243 54.840 0.009 0.000 0.747 23 L CB -0.635 41.323 42.059 -0.169 0.000 0.896 23 L HN 0.425 nan 8.230 nan 0.000 0.432 24 H N 0.359 119.462 119.070 0.054 0.000 2.353 24 H HA -0.182 3.599 4.556 -1.291 0.000 0.300 24 H C 2.141 177.499 175.328 0.050 0.000 1.090 24 H CA 1.885 57.966 56.048 0.055 0.000 1.327 24 H CB 0.220 29.997 29.762 0.025 0.000 1.383 24 H HN 0.454 nan 8.280 nan 0.000 0.508 25 Q N -0.542 119.343 119.800 0.142 0.000 2.224 25 Q HA -0.075 3.491 4.340 -1.291 0.000 0.203 25 Q C 2.035 178.051 176.000 0.027 0.000 0.970 25 Q CA 1.690 57.539 55.803 0.076 0.000 0.865 25 Q CB 0.195 28.984 28.738 0.086 0.000 0.922 25 Q HN 0.394 nan 8.270 nan 0.000 0.445 26 T N -1.243 113.350 114.554 0.064 0.000 3.055 26 T HA 0.048 3.624 4.350 -1.291 0.000 0.265 26 T C 1.149 175.854 174.700 0.008 0.000 1.111 26 T CA 1.039 63.185 62.100 0.077 0.000 1.118 26 T CB 0.211 69.185 68.868 0.177 0.000 0.909 26 T HN 0.588 nan 8.240 nan 0.000 0.501 27 G N -0.215 108.555 108.800 -0.050 0.000 2.227 27 G HA2 -0.148 3.038 3.960 -1.291 0.000 0.168 27 G HA3 -0.148 3.038 3.960 -1.291 0.000 0.168 27 G C -0.157 174.587 174.900 -0.261 0.000 1.006 27 G CA -0.804 44.183 45.100 -0.189 0.000 0.684 27 G HN 0.447 nan 8.290 nan 0.000 0.489 28 Y N 1.316 121.500 120.300 -0.193 0.000 2.301 28 Y HA 0.622 4.395 4.550 -1.295 0.000 0.328 28 Y C 1.453 177.197 175.900 -0.261 0.000 1.242 28 Y CA -0.153 57.834 58.100 -0.189 0.000 1.323 28 Y CB 0.606 39.000 38.460 -0.111 0.000 1.266 28 Y HN 0.069 nan 8.280 nan 0.000 0.527 29 R N 1.588 121.962 120.500 -0.210 0.000 2.404 29 R HA 0.594 4.160 4.340 -1.291 0.000 0.291 29 R C -1.169 174.952 176.300 -0.298 0.000 1.025 29 R CA -0.896 54.923 56.100 -0.468 0.000 0.991 29 R CB 1.083 30.654 30.300 -1.216 0.000 1.053 29 R HN 0.507 nan 8.270 nan 0.000 0.479 30 V N -0.773 119.098 119.914 -0.071 0.000 2.656 30 V HA 0.487 3.833 4.120 -1.291 0.000 0.307 30 V C -0.307 175.989 176.094 0.335 0.000 1.051 30 V CA -1.014 61.373 62.300 0.144 0.000 0.893 30 V CB 2.020 33.925 31.823 0.137 0.000 0.999 30 V HN 0.401 nan 8.190 nan 0.000 0.426 31 V N 5.855 125.958 119.914 0.315 0.000 2.368 31 V HA 0.404 3.749 4.120 -1.291 0.000 0.266 31 V C 0.258 176.471 176.094 0.197 0.000 1.045 31 V CA -0.150 62.310 62.300 0.267 0.000 0.899 31 V CB 1.003 32.961 31.823 0.224 0.000 1.006 31 V HN 0.795 nan 8.190 nan 0.000 0.470 32 I N 5.954 126.634 120.570 0.184 0.000 2.278 32 I HA 0.191 3.587 4.170 -1.291 0.000 0.296 32 I C 0.680 176.929 176.117 0.220 0.000 1.121 32 I CA -0.025 61.375 61.300 0.167 0.000 1.267 32 I CB -0.074 37.997 38.000 0.118 0.000 1.447 32 I HN 0.660 nan 8.210 nan 0.000 0.509 33 H N 8.054 127.209 119.070 0.141 0.000 2.582 33 H HA 0.270 4.052 4.556 -1.291 0.000 0.345 33 H C -1.387 174.070 175.328 0.215 0.000 1.104 33 H CA -0.090 56.038 56.048 0.133 0.000 1.390 33 H CB 1.081 30.881 29.762 0.063 0.000 1.461 33 H HN 0.577 nan 8.280 nan 0.000 0.551 34 Y N 2.098 121.907 120.300 -0.819 0.000 2.655 34 Y HA 0.259 4.034 4.550 -1.292 0.000 0.336 34 Y C 0.159 175.760 175.900 -0.499 0.000 1.154 34 Y CA -0.916 56.843 58.100 -0.568 0.000 1.055 34 Y CB 1.167 39.507 38.460 -0.199 0.000 1.295 34 Y HN 0.700 nan 8.280 nan 0.000 0.465 35 H N 0.005 118.910 119.070 -0.275 0.000 2.334 35 H HA 0.265 4.046 4.556 -1.291 0.000 0.307 35 H C 0.159 175.495 175.328 0.013 0.000 1.092 35 H CA 0.450 56.382 56.048 -0.193 0.000 1.567 35 H CB 0.618 30.375 29.762 -0.009 0.000 1.505 35 H HN 0.729 nan 8.280 nan 0.000 0.637 36 N N 0.277 118.971 118.700 -0.009 0.000 2.348 36 N HA 0.035 4.000 4.740 -1.291 0.000 0.183 36 N C 0.056 175.632 175.510 0.109 0.000 1.094 36 N CA 0.212 53.236 53.050 -0.043 0.000 0.885 36 N CB 0.801 39.184 38.487 -0.172 0.000 1.065 36 N HN 0.031 nan 8.380 nan 0.000 0.472 37 S N 1.310 117.104 115.700 0.157 0.000 3.983 37 S HA 0.305 4.001 4.470 -1.291 0.000 0.194 37 S C 1.363 175.768 174.600 -0.325 0.000 1.464 37 S CA -0.329 57.855 58.200 -0.027 0.000 1.021 37 S CB 0.227 63.422 63.200 -0.008 0.000 1.424 37 S HN 0.312 nan 8.310 nan 0.000 0.473 38 A N 1.664 124.262 122.820 -0.371 0.000 1.902 38 A HA -0.135 3.411 4.320 -1.291 0.000 0.217 38 A C 2.068 179.388 177.584 -0.441 0.000 1.181 38 A CA 1.303 52.913 52.037 -0.712 0.000 0.623 38 A CB -0.325 18.551 19.000 -0.206 0.000 0.818 38 A HN 0.630 nan 8.150 nan 0.000 0.443 39 E N -0.207 119.852 120.200 -0.235 0.000 2.047 39 E HA -0.106 3.469 4.350 -1.291 0.000 0.191 39 E C 2.181 178.684 176.600 -0.161 0.000 0.987 39 E CA 0.969 57.274 56.400 -0.158 0.000 0.799 39 E CB -0.247 29.395 29.700 -0.096 0.000 0.752 39 E HN 0.526 nan 8.360 nan 0.000 0.449 40 A N 1.201 123.924 122.820 -0.162 0.000 1.902 40 A HA -0.139 3.406 4.320 -1.291 0.000 0.217 40 A C 2.373 179.862 177.584 -0.157 0.000 1.181 40 A CA 1.893 53.853 52.037 -0.129 0.000 0.623 40 A CB -0.776 18.167 19.000 -0.096 0.000 0.818 40 A HN 0.416 nan 8.150 nan 0.000 0.443 41 A N -0.612 122.046 122.820 -0.270 0.000 1.877 41 A HA -0.006 3.540 4.320 -1.291 0.000 0.216 41 A C 2.214 179.689 177.584 -0.181 0.000 1.186 41 A CA 1.839 53.719 52.037 -0.263 0.000 0.620 41 A CB -0.948 17.719 19.000 -0.554 0.000 0.822 41 A HN 0.428 nan 8.150 nan 0.000 0.443 42 V N -0.407 119.382 119.914 -0.208 0.000 2.515 42 V HA -0.175 3.171 4.120 -1.291 0.000 0.250 42 V C 2.752 178.797 176.094 -0.081 0.000 1.058 42 V CA 2.140 64.371 62.300 -0.116 0.000 1.064 42 V CB -0.655 31.102 31.823 -0.108 0.000 0.675 42 V HN 0.649 nan 8.190 nan 0.000 0.461 43 S N -0.090 115.556 115.700 -0.090 0.000 2.382 43 S HA -0.170 3.525 4.470 -1.291 0.000 0.228 43 S C 1.918 176.482 174.600 -0.060 0.000 1.027 43 S CA 1.769 59.930 58.200 -0.066 0.000 0.991 43 S CB -0.267 62.894 63.200 -0.065 0.000 0.823 43 S HN 0.443 nan 8.310 nan 0.000 0.469 44 L N 1.850 123.033 121.223 -0.067 0.000 2.027 44 L HA 0.198 3.763 4.340 -1.291 0.000 0.206 44 L C 2.488 179.319 176.870 -0.066 0.000 1.074 44 L CA 2.088 56.890 54.840 -0.063 0.000 0.745 44 L CB -1.329 40.697 42.059 -0.054 0.000 0.898 44 L HN 0.292 nan 8.230 nan 0.000 0.433 45 A N -0.636 122.157 122.820 -0.045 0.000 1.908 45 A HA -0.311 3.235 4.320 -1.291 0.000 0.218 45 A C 2.079 179.646 177.584 -0.028 0.000 1.181 45 A CA 2.018 54.042 52.037 -0.022 0.000 0.627 45 A CB -1.137 17.867 19.000 0.008 0.000 0.818 45 A HN 0.614 nan 8.150 nan 0.000 0.445 46 D N -0.709 119.673 120.400 -0.030 0.000 2.104 46 D HA -0.225 3.641 4.640 -1.291 0.000 0.194 46 D C 1.965 178.245 176.300 -0.034 0.000 0.994 46 D CA 1.709 55.694 54.000 -0.024 0.000 0.830 46 D CB -0.217 40.568 40.800 -0.025 0.000 0.959 46 D HN 0.616 nan 8.370 nan 0.000 0.452 47 E N -0.423 119.746 120.200 -0.051 0.000 2.058 47 E HA -0.191 3.384 4.350 -1.291 0.000 0.194 47 E C 2.294 178.837 176.600 -0.096 0.000 0.997 47 E CA 0.986 57.350 56.400 -0.061 0.000 0.801 47 E CB -0.147 29.513 29.700 -0.067 0.000 0.746 47 E HN 0.389 nan 8.360 nan 0.000 0.450 48 L N 0.720 121.841 121.223 -0.170 0.000 2.109 48 L HA -0.131 3.434 4.340 -1.291 0.000 0.207 48 L C 2.346 179.139 176.870 -0.129 0.000 1.086 48 L CA 0.649 55.270 54.840 -0.366 0.000 0.760 48 L CB -0.473 41.216 42.059 -0.617 0.000 0.910 48 L HN 0.155 nan 8.230 nan 0.000 0.437 49 N N 0.402 119.083 118.700 -0.031 0.000 2.188 49 N HA -0.181 3.785 4.740 -1.291 0.000 0.184 49 N C 1.772 177.308 175.510 0.043 0.000 1.018 49 N CA 0.979 54.057 53.050 0.046 0.000 0.858 49 N CB -0.090 38.426 38.487 0.049 0.000 0.989 49 N HN 0.301 nan 8.380 nan 0.000 0.426 50 K N 1.117 121.527 120.400 0.017 0.000 2.103 50 K HA -0.197 3.348 4.320 -1.291 0.000 0.207 50 K C 1.720 178.340 176.600 0.034 0.000 1.048 50 K CA 1.359 57.658 56.287 0.019 0.000 0.930 50 K CB 0.091 32.593 32.500 0.004 0.000 0.716 50 K HN -0.036 nan 8.250 nan 0.000 0.444 51 E N 0.454 120.682 120.200 0.047 0.000 2.028 51 E HA -0.042 3.534 4.350 -1.291 0.000 0.190 51 E C -0.137 176.528 176.600 0.109 0.000 0.984 51 E CA 1.260 57.712 56.400 0.087 0.000 0.800 51 E CB 0.323 30.103 29.700 0.134 0.000 0.758 51 E HN 0.137 nan 8.360 nan 0.000 0.448 52 R N -0.051 120.542 120.500 0.155 0.000 2.514 52 R HA 0.403 3.969 4.340 -1.291 0.000 0.296 52 R C -0.970 175.394 176.300 0.108 0.000 1.012 52 R CA -0.489 55.675 56.100 0.106 0.000 0.897 52 R CB 2.121 32.461 30.300 0.066 0.000 1.184 52 R HN -0.058 nan 8.270 nan 0.000 0.440 53 S N 1.788 117.531 115.700 0.071 0.000 2.560 53 S HA 0.006 3.701 4.470 -1.291 0.000 0.284 53 S C 0.428 175.083 174.600 0.092 0.000 1.327 53 S CA -0.030 58.213 58.200 0.072 0.000 1.055 53 S CB 0.139 63.369 63.200 0.051 0.000 0.868 53 S HN 0.807 nan 8.310 nan 0.000 0.506 54 N N -0.222 118.547 118.700 0.116 0.000 2.740 54 N HA -0.171 3.794 4.740 -1.291 0.000 0.248 54 N C 0.375 176.023 175.510 0.230 0.000 1.062 54 N CA 0.863 54.014 53.050 0.169 0.000 0.704 54 N CB -1.413 37.157 38.487 0.138 0.000 0.968 54 N HN 0.772 nan 8.380 nan 0.000 0.547 55 T N -4.460 110.220 114.554 0.210 0.000 3.043 55 T HA 0.647 4.222 4.350 -1.291 0.000 0.272 55 T C 0.169 175.000 174.700 0.219 0.000 0.990 55 T CA 0.267 62.449 62.100 0.137 0.000 0.897 55 T CB 0.900 69.871 68.868 0.172 0.000 1.111 55 T HN 0.452 nan 8.240 nan 0.000 0.529 56 A N 1.137 124.148 122.820 0.319 0.000 2.517 56 A HA 0.804 4.349 4.320 -1.291 0.000 0.297 56 A C -0.753 176.995 177.584 0.274 0.000 1.050 56 A CA -0.634 51.584 52.037 0.303 0.000 0.694 56 A CB 1.766 20.838 19.000 0.121 0.000 1.277 56 A HN 1.047 nan 8.150 nan 0.000 0.400 57 V N -0.256 119.817 119.914 0.264 0.000 3.159 57 V HA 0.954 4.300 4.120 -1.291 0.000 0.308 57 V C -0.213 175.959 176.094 0.129 0.000 1.190 57 V CA -0.387 61.992 62.300 0.131 0.000 1.037 57 V CB 1.222 33.054 31.823 0.016 0.000 1.060 57 V HN 1.943 nan 8.190 nan 0.000 0.437 58 V N -0.991 118.988 119.914 0.109 0.000 2.881 58 V HA 0.915 4.261 4.120 -1.291 0.000 0.316 58 V C -0.283 175.907 176.094 0.160 0.000 1.070 58 V CA -0.449 61.948 62.300 0.161 0.000 0.976 58 V CB 1.321 33.252 31.823 0.180 0.000 1.038 58 V HN 1.665 nan 8.190 nan 0.000 0.446 59 C N 4.113 123.526 119.300 0.189 0.000 2.620 59 C HA 0.457 4.143 4.460 -1.291 0.000 0.356 59 C C -0.600 174.383 174.990 -0.011 0.000 1.082 59 C CA -0.279 58.808 59.018 0.114 0.000 1.293 59 C CB 0.950 28.767 27.740 0.129 0.000 1.836 59 C HN 1.114 nan 8.230 nan 0.000 0.453 60 Q N 3.250 122.944 119.800 -0.177 0.000 2.261 60 Q HA 0.723 4.289 4.340 -1.291 0.000 0.252 60 Q C -0.528 175.370 176.000 -0.170 0.000 0.915 60 Q CA 0.262 55.731 55.803 -0.557 0.000 0.915 60 Q CB 1.773 30.155 28.738 -0.594 0.000 1.204 60 Q HN 1.045 nan 8.270 nan 0.000 0.421 61 A N 3.632 126.400 122.820 -0.086 0.000 2.577 61 A HA 0.291 3.837 4.320 -1.291 0.000 0.297 61 A C -1.504 176.140 177.584 0.100 0.000 1.060 61 A CA -0.786 51.299 52.037 0.079 0.000 0.697 61 A CB 1.328 20.400 19.000 0.120 0.000 1.281 61 A HN 0.684 nan 8.150 nan 0.000 0.402 62 D N 1.501 121.893 120.400 -0.014 0.000 2.312 62 D HA 0.409 4.274 4.640 -1.291 0.000 0.252 62 D C 0.314 176.523 176.300 -0.152 0.000 1.150 62 D CA 0.011 53.851 54.000 -0.267 0.000 0.870 62 D CB 0.898 41.624 40.800 -0.123 0.000 1.153 62 D HN 0.400 nan 8.370 nan 0.000 0.457 63 L N 2.868 123.981 121.223 -0.184 0.000 2.818 63 L HA 0.133 3.699 4.340 -1.291 0.000 0.243 63 L C 0.702 177.534 176.870 -0.063 0.000 1.185 63 L CA -0.165 54.618 54.840 -0.095 0.000 0.988 63 L CB 0.179 42.187 42.059 -0.085 0.000 1.292 63 L HN 0.266 nan 8.230 nan 0.000 0.519 64 T N 0.563 115.073 114.554 -0.074 0.000 2.940 64 T HA -0.039 3.537 4.350 -1.291 0.000 0.309 64 T C 0.411 175.108 174.700 -0.005 0.000 1.056 64 T CA -0.014 62.074 62.100 -0.020 0.000 1.137 64 T CB 0.527 69.393 68.868 -0.004 0.000 0.976 64 T HN 0.125 nan 8.240 nan 0.000 0.547 65 N N 1.786 120.492 118.700 0.010 0.000 2.492 65 N HA 0.295 4.261 4.740 -1.291 0.000 0.262 65 N C -0.330 175.188 175.510 0.014 0.000 1.202 65 N CA 0.284 53.342 53.050 0.013 0.000 0.926 65 N CB 0.310 38.806 38.487 0.014 0.000 1.078 65 N HN 0.811 nan 8.380 nan 0.000 0.454 66 S N 1.797 117.505 115.700 0.014 0.000 2.656 66 S HA 0.186 3.882 4.470 -1.291 0.000 0.265 66 S C 0.515 175.124 174.600 0.015 0.000 1.132 66 S CA -0.705 57.503 58.200 0.014 0.000 0.819 66 S CB 0.051 63.258 63.200 0.013 0.000 1.119 66 S HN 0.608 nan 8.310 nan 0.000 0.476 67 N N 0.633 119.341 118.700 0.013 0.000 2.381 67 N HA -0.117 3.849 4.740 -1.291 0.000 0.182 67 N C 1.558 177.076 175.510 0.012 0.000 1.025 67 N CA 1.826 54.884 53.050 0.013 0.000 0.888 67 N CB -0.713 37.781 38.487 0.011 0.000 0.965 67 N HN 1.145 nan 8.380 nan 0.000 0.438 68 V N -2.858 117.063 119.914 0.011 0.000 3.621 68 V HA 0.195 3.540 4.120 -1.291 0.000 0.285 68 V C 2.128 178.226 176.094 0.006 0.000 1.346 68 V CA -0.162 62.143 62.300 0.008 0.000 1.104 68 V CB -0.619 31.209 31.823 0.008 0.000 0.913 68 V HN 0.043 nan 8.190 nan 0.000 0.432 69 L N 1.712 122.940 121.223 0.008 0.000 2.012 69 L HA 0.088 3.654 4.340 -1.291 0.000 0.210 69 L C -0.036 176.837 176.870 0.005 0.000 1.073 69 L CA 2.487 57.330 54.840 0.005 0.000 0.748 69 L CB -1.639 40.427 42.059 0.011 0.000 0.891 69 L HN 0.261 nan 8.230 nan 0.000 0.431 70 P HA -0.195 nan 4.420 nan 0.000 0.216 70 P C 1.544 178.840 177.300 -0.007 0.000 1.153 70 P CA 2.188 65.292 63.100 0.007 0.000 0.858 70 P CB -0.224 31.487 31.700 0.018 0.000 0.789 71 A N -0.913 121.905 122.820 -0.004 0.000 1.898 71 A HA -0.144 3.402 4.320 -1.291 0.000 0.216 71 A C 2.364 179.944 177.584 -0.007 0.000 1.181 71 A CA 2.001 54.034 52.037 -0.007 0.000 0.620 71 A CB -1.473 17.525 19.000 -0.003 0.000 0.819 71 A HN 0.114 nan 8.150 nan 0.000 0.442 72 S N -0.813 114.883 115.700 -0.006 0.000 2.368 72 S HA -0.200 3.495 4.470 -1.291 0.000 0.225 72 S C 1.913 176.502 174.600 -0.018 0.000 1.030 72 S CA 1.513 59.708 58.200 -0.008 0.000 0.999 72 S CB -0.642 62.552 63.200 -0.011 0.000 0.844 72 S HN 0.724 nan 8.310 nan 0.000 0.459 73 C N 1.185 120.469 119.300 -0.026 0.000 2.457 73 C HA 0.027 3.712 4.460 -1.291 0.000 0.278 73 C C 2.639 177.619 174.990 -0.017 0.000 1.309 73 C CA 0.294 59.290 59.018 -0.036 0.000 1.735 73 C CB -1.113 26.602 27.740 -0.043 0.000 1.992 73 C HN 0.671 nan 8.230 nan 0.000 0.493 74 E N 1.135 121.325 120.200 -0.016 0.000 2.110 74 E HA -0.256 3.319 4.350 -1.291 0.000 0.193 74 E C 2.189 178.793 176.600 0.008 0.000 0.988 74 E CA 1.333 57.726 56.400 -0.011 0.000 0.804 74 E CB -0.170 29.515 29.700 -0.025 0.000 0.745 74 E HN 0.748 nan 8.360 nan 0.000 0.458 75 E N 0.465 120.670 120.200 0.008 0.000 2.077 75 E HA -0.206 3.370 4.350 -1.291 0.000 0.193 75 E C 2.118 178.741 176.600 0.039 0.000 0.989 75 E CA 1.288 57.700 56.400 0.019 0.000 0.800 75 E CB -0.164 29.544 29.700 0.014 0.000 0.746 75 E HN 0.355 nan 8.360 nan 0.000 0.452 76 I N 1.075 121.666 120.570 0.035 0.000 2.179 76 I HA -0.277 3.119 4.170 -1.291 0.000 0.242 76 I C 2.337 178.507 176.117 0.089 0.000 1.088 76 I CA 0.696 62.027 61.300 0.053 0.000 1.357 76 I CB -0.245 37.756 38.000 0.002 0.000 1.051 76 I HN 0.258 nan 8.210 nan 0.000 0.409 77 I N 0.798 121.429 120.570 0.102 0.000 2.252 77 I HA -0.244 3.151 4.170 -1.291 0.000 0.245 77 I C 2.204 178.474 176.117 0.256 0.000 1.102 77 I CA 1.474 62.887 61.300 0.188 0.000 1.385 77 I CB -1.656 36.460 38.000 0.193 0.000 1.064 77 I HN 0.305 nan 8.210 nan 0.000 0.414 78 N N 1.113 119.908 118.700 0.159 0.000 2.094 78 N HA -0.150 3.816 4.740 -1.291 0.000 0.191 78 N C 1.992 177.589 175.510 0.145 0.000 1.023 78 N CA 1.552 54.689 53.050 0.144 0.000 0.857 78 N CB -0.393 38.123 38.487 0.049 0.000 1.013 78 N HN 0.249 nan 8.380 nan 0.000 0.426 79 S N -0.239 115.515 115.700 0.090 0.000 2.399 79 S HA -0.130 3.566 4.470 -1.291 0.000 0.231 79 S C 2.232 176.821 174.600 -0.018 0.000 1.022 79 S CA 0.702 58.920 58.200 0.029 0.000 0.983 79 S CB -0.498 62.722 63.200 0.033 0.000 0.803 79 S HN 0.513 nan 8.310 nan 0.000 0.480 80 C N 0.761 120.096 119.300 0.058 0.000 2.476 80 C HA 0.019 3.704 4.460 -1.291 0.000 0.278 80 C C 2.227 177.184 174.990 -0.055 0.000 1.274 80 C CA 0.357 59.392 59.018 0.028 0.000 1.713 80 C CB -1.565 26.219 27.740 0.074 0.000 2.039 80 C HN 0.585 nan 8.230 nan 0.000 0.484 81 F N 1.220 121.182 119.950 0.020 0.000 2.171 81 F HA -0.058 3.695 4.527 -1.290 0.000 0.300 81 F C 2.693 178.472 175.800 -0.036 0.000 1.090 81 F CA 1.545 59.549 58.000 0.006 0.000 1.293 81 F CB -0.407 38.588 39.000 -0.010 0.000 1.013 81 F HN 0.175 nan 8.300 nan 0.000 0.486 82 R N -0.146 120.412 120.500 0.097 0.000 2.115 82 R HA -0.038 3.527 4.340 -1.291 0.000 0.230 82 R C 2.274 178.516 176.300 -0.096 0.000 1.111 82 R CA 1.195 57.299 56.100 0.007 0.000 0.976 82 R CB -0.727 29.567 30.300 -0.010 0.000 0.870 82 R HN 0.304 nan 8.270 nan 0.000 0.445 83 A N 0.035 122.691 122.820 -0.272 0.000 1.911 83 A HA 0.063 3.608 4.320 -1.291 0.000 0.212 83 A C 1.504 178.822 177.584 -0.444 0.000 1.189 83 A CA 0.676 52.387 52.037 -0.543 0.000 0.639 83 A CB -0.031 18.307 19.000 -1.102 0.000 0.839 83 A HN 0.258 nan 8.150 nan 0.000 0.449 84 F N -2.008 117.942 119.950 0.000 0.000 2.746 84 F HA 0.375 4.129 4.527 -1.289 0.000 0.313 84 F C 1.747 177.521 175.800 -0.043 0.000 1.095 84 F CA 0.322 58.305 58.000 -0.027 0.000 1.224 84 F CB 0.782 39.753 39.000 -0.049 0.000 1.060 84 F HN 0.357 nan 8.300 nan 0.000 0.584 85 G N 2.135 110.996 108.800 0.102 0.000 2.162 85 G HA2 -0.291 2.895 3.960 -1.291 0.000 0.260 85 G HA3 -0.291 2.895 3.960 -1.291 0.000 0.260 85 G C 0.139 175.068 174.900 0.047 0.000 0.976 85 G CA 0.384 45.551 45.100 0.112 0.000 0.655 85 G HN 0.538 nan 8.290 nan 0.000 0.533 86 R N -2.360 118.000 120.500 -0.235 0.000 2.712 86 R HA 0.663 4.228 4.340 -1.291 0.000 0.272 86 R C -1.512 174.314 176.300 -0.791 0.000 1.032 86 R CA -0.452 55.362 56.100 -0.476 0.000 0.874 86 R CB 0.881 31.096 30.300 -0.142 0.000 1.256 86 R HN 0.745 nan 8.270 nan 0.000 0.468 87 C N 1.744 120.590 119.300 -0.757 0.000 2.679 87 C HA 0.411 4.096 4.460 -1.291 0.000 0.354 87 C C -0.407 174.566 174.990 -0.029 0.000 1.067 87 C CA -0.320 58.485 59.018 -0.356 0.000 1.317 87 C CB 0.492 27.992 27.740 -0.400 0.000 1.843 87 C HN 1.030 nan 8.230 nan 0.000 0.459 88 D N 2.164 122.650 120.400 0.144 0.000 2.338 88 D HA 0.220 4.085 4.640 -1.291 0.000 0.208 88 D C 0.046 176.580 176.300 0.391 0.000 0.997 88 D CA 0.683 54.834 54.000 0.250 0.000 0.880 88 D CB 0.589 41.508 40.800 0.199 0.000 0.980 88 D HN 0.375 nan 8.370 nan 0.000 0.509 89 V N 1.213 121.303 119.914 0.293 0.000 2.760 89 V HA 0.422 3.767 4.120 -1.291 0.000 0.309 89 V C -1.515 174.543 176.094 -0.059 0.000 1.077 89 V CA -0.989 61.336 62.300 0.042 0.000 0.910 89 V CB 2.663 34.422 31.823 -0.105 0.000 1.008 89 V HN -0.049 nan 8.190 nan 0.000 0.424 90 L N 5.914 126.943 121.223 -0.324 0.000 2.349 90 L HA 0.766 4.332 4.340 -1.291 0.000 0.278 90 L C -0.875 175.857 176.870 -0.229 0.000 0.996 90 L CA -0.137 54.529 54.840 -0.290 0.000 0.825 90 L CB 1.918 43.673 42.059 -0.506 0.000 1.243 90 L HN 0.422 nan 8.230 nan 0.000 0.412 91 V N 5.183 125.013 119.914 -0.140 0.000 2.334 91 V HA 0.443 3.789 4.120 -1.291 0.000 0.281 91 V C -0.180 175.866 176.094 -0.080 0.000 1.016 91 V CA -0.715 61.518 62.300 -0.111 0.000 0.832 91 V CB 1.118 32.888 31.823 -0.089 0.000 0.999 91 V HN 0.710 nan 8.190 nan 0.000 0.439 92 N N 4.071 122.721 118.700 -0.084 0.000 2.482 92 N HA 0.113 4.079 4.740 -1.291 0.000 0.242 92 N C 0.675 176.164 175.510 -0.035 0.000 1.100 92 N CA 0.127 53.140 53.050 -0.061 0.000 0.946 92 N CB 1.004 39.452 38.487 -0.065 0.000 1.227 92 N HN 0.789 nan 8.380 nan 0.000 0.508 93 N N 1.452 120.146 118.700 -0.011 0.000 2.516 93 N HA 0.070 4.036 4.740 -1.291 0.000 0.197 93 N C 0.203 175.736 175.510 0.038 0.000 1.064 93 N CA -0.185 52.870 53.050 0.008 0.000 0.866 93 N CB 0.287 38.783 38.487 0.014 0.000 1.255 93 N HN 0.397 nan 8.380 nan 0.000 0.447 94 A N 0.236 123.094 122.820 0.064 0.000 2.561 94 A HA 0.411 3.957 4.320 -1.291 0.000 0.234 94 A C 0.008 177.645 177.584 0.089 0.000 1.055 94 A CA 0.457 52.555 52.037 0.103 0.000 0.756 94 A CB -0.065 19.023 19.000 0.147 0.000 0.986 94 A HN 0.291 nan 8.150 nan 0.000 0.505 95 S N 0.588 116.360 115.700 0.119 0.000 2.584 95 S HA 0.552 4.247 4.470 -1.291 0.000 0.280 95 S C -0.528 174.187 174.600 0.193 0.000 1.162 95 S CA 0.037 58.326 58.200 0.149 0.000 0.951 95 S CB 0.654 63.949 63.200 0.158 0.000 1.108 95 S HN 2.026 nan 8.310 nan 0.000 0.464 96 A N 3.674 126.613 122.820 0.199 0.000 2.354 96 A HA 0.773 4.318 4.320 -1.291 0.000 0.269 96 A C -0.706 177.023 177.584 0.241 0.000 1.109 96 A CA -0.272 51.896 52.037 0.219 0.000 0.800 96 A CB 0.050 19.154 19.000 0.173 0.000 1.045 96 A HN 1.304 nan 8.150 nan 0.000 0.489 97 F N 3.961 123.919 119.950 0.014 0.000 2.941 97 F HA 0.571 4.325 4.527 -1.288 0.000 0.359 97 F C -1.382 174.464 175.800 0.077 0.000 1.231 97 F CA -0.541 57.382 58.000 -0.128 0.000 1.089 97 F CB 0.999 39.859 39.000 -0.233 0.000 1.407 97 F HN 0.733 nan 8.300 nan 0.000 0.538 98 Y N 3.900 123.999 120.300 -0.336 0.000 2.677 98 Y HA 0.742 4.518 4.550 -1.290 0.000 0.334 98 Y C -3.248 172.158 175.900 -0.823 0.000 1.196 98 Y CA -3.067 54.758 58.100 -0.458 0.000 1.059 98 Y CB 0.447 38.773 38.460 -0.223 0.000 1.315 98 Y HN 0.202 nan 8.280 nan 0.000 0.455 99 P HA 0.270 nan 4.420 nan 0.000 0.274 99 P C -0.482 176.596 177.300 -0.370 0.000 1.231 99 P CA -0.191 62.233 63.100 -1.126 0.000 0.790 99 P CB 1.328 32.481 31.700 -0.911 0.000 0.951 100 T N -1.483 112.888 114.554 -0.304 0.000 3.209 100 T HA 0.413 3.988 4.350 -1.291 0.000 0.366 100 T C -2.783 171.867 174.700 -0.085 0.000 1.293 100 T CA -2.171 59.865 62.100 -0.106 0.000 1.417 100 T CB -0.070 68.767 68.868 -0.052 0.000 1.013 100 T HN 0.100 nan 8.240 nan 0.000 0.572 101 P HA 0.231 nan 4.420 nan 0.000 0.267 101 P C 0.920 178.208 177.300 -0.020 0.000 1.200 101 P CA -0.516 62.558 63.100 -0.043 0.000 0.772 101 P CB 0.844 32.521 31.700 -0.039 0.000 0.855 102 L N 1.174 122.393 121.223 -0.006 0.000 2.240 102 L HA 0.018 3.583 4.340 -1.291 0.000 0.211 102 L C 0.914 177.784 176.870 -0.001 0.000 1.106 102 L CA 0.894 55.734 54.840 -0.000 0.000 0.793 102 L CB -0.093 41.971 42.059 0.007 0.000 0.927 102 L HN 0.187 nan 8.230 nan 0.000 0.446 114 K N 1.048 121.410 120.400 -0.064 0.000 2.401 114 K HA 0.406 3.951 4.320 -1.291 0.000 0.278 114 K C 0.794 177.383 176.600 -0.018 0.000 1.018 114 K CA 0.267 56.527 56.287 -0.045 0.000 0.981 114 K CB 0.701 33.157 32.500 -0.073 0.000 0.933 114 K HN 0.691 nan 8.250 nan 0.000 0.477 115 T N -1.194 113.359 114.554 -0.002 0.000 2.868 115 T HA 0.018 3.594 4.350 -1.291 0.000 0.292 115 T C 1.271 175.983 174.700 0.020 0.000 1.028 115 T CA -0.898 61.205 62.100 0.006 0.000 1.059 115 T CB 1.359 70.231 68.868 0.007 0.000 0.991 115 T HN 0.298 nan 8.240 nan 0.000 0.531 116 V N 1.788 121.712 119.914 0.018 0.000 2.392 116 V HA -0.161 3.184 4.120 -1.291 0.000 0.249 116 V C 2.803 178.915 176.094 0.031 0.000 1.059 116 V CA 2.455 64.771 62.300 0.026 0.000 1.051 116 V CB -0.949 30.883 31.823 0.015 0.000 0.658 116 V HN 1.029 nan 8.190 nan 0.000 0.455 117 E N -0.992 119.222 120.200 0.024 0.000 2.150 117 E HA -0.204 3.372 4.350 -1.291 0.000 0.193 117 E C 2.000 178.621 176.600 0.036 0.000 0.985 117 E CA 1.883 58.298 56.400 0.024 0.000 0.814 117 E CB -1.029 28.681 29.700 0.017 0.000 0.752 117 E HN 0.582 nan 8.360 nan 0.000 0.466 118 T N 1.657 116.236 114.554 0.042 0.000 2.777 118 T HA -0.136 3.440 4.350 -1.291 0.000 0.266 118 T C 1.976 176.735 174.700 0.098 0.000 1.040 118 T CA 1.625 63.760 62.100 0.058 0.000 1.141 118 T CB -0.133 68.764 68.868 0.048 0.000 0.868 118 T HN 0.274 nan 8.240 nan 0.000 0.444 119 Q N 0.337 120.207 119.800 0.116 0.000 2.050 119 Q HA -0.083 3.482 4.340 -1.291 0.000 0.202 119 Q C 2.588 178.647 176.000 0.098 0.000 0.980 119 Q CA 1.232 57.146 55.803 0.184 0.000 0.840 119 Q CB -0.525 28.323 28.738 0.183 0.000 0.898 119 Q HN 0.326 nan 8.270 nan 0.000 0.424 120 V N 1.252 121.200 119.914 0.058 0.000 2.252 120 V HA -0.348 2.998 4.120 -1.291 0.000 0.249 120 V C 2.332 178.445 176.094 0.032 0.000 1.056 120 V CA 2.046 64.365 62.300 0.031 0.000 1.022 120 V CB -1.119 30.716 31.823 0.020 0.000 0.641 120 V HN 0.454 nan 8.190 nan 0.000 0.445 121 A N -0.723 122.121 122.820 0.041 0.000 1.908 121 A HA -0.263 3.282 4.320 -1.291 0.000 0.218 121 A C 2.186 179.797 177.584 0.045 0.000 1.181 121 A CA 2.096 54.155 52.037 0.037 0.000 0.627 121 A CB -0.467 18.555 19.000 0.037 0.000 0.818 121 A HN 0.666 nan 8.150 nan 0.000 0.445 122 E N -0.449 119.797 120.200 0.076 0.000 2.028 122 E HA -0.079 3.497 4.350 -1.291 0.000 0.190 122 E C 2.051 178.689 176.600 0.063 0.000 0.984 122 E CA 1.095 57.553 56.400 0.097 0.000 0.800 122 E CB -0.243 29.578 29.700 0.202 0.000 0.758 122 E HN 0.596 nan 8.360 nan 0.000 0.448 123 L N 0.795 122.032 121.223 0.024 0.000 2.044 123 L HA -0.147 3.419 4.340 -1.291 0.000 0.205 123 L C 2.333 179.210 176.870 0.011 0.000 1.075 123 L CA 0.539 55.372 54.840 -0.012 0.000 0.747 123 L CB -0.193 41.815 42.059 -0.085 0.000 0.903 123 L HN 0.191 nan 8.230 nan 0.000 0.435 124 I N -0.234 120.339 120.570 0.005 0.000 2.406 124 I HA -0.071 3.324 4.170 -1.291 0.000 0.249 124 I C 2.607 178.726 176.117 0.004 0.000 1.122 124 I CA 1.306 62.604 61.300 -0.003 0.000 1.431 124 I CB -2.001 35.993 38.000 -0.008 0.000 1.087 124 I HN 0.194 nan 8.210 nan 0.000 0.424 125 G N 1.562 110.370 108.800 0.013 0.000 2.480 125 G HA2 -0.296 2.890 3.960 -1.291 0.000 0.216 125 G HA3 -0.296 2.890 3.960 -1.291 0.000 0.216 125 G C 1.757 176.665 174.900 0.014 0.000 1.200 125 G CA 2.047 47.155 45.100 0.014 0.000 0.782 125 G HN 0.454 nan 8.290 nan 0.000 0.554 126 T N -0.774 113.792 114.554 0.021 0.000 2.746 126 T HA -0.102 3.473 4.350 -1.291 0.000 0.267 126 T C 2.045 176.759 174.700 0.023 0.000 1.039 126 T CA 1.500 63.615 62.100 0.025 0.000 1.142 126 T CB -0.321 68.581 68.868 0.057 0.000 0.866 126 T HN 0.220 nan 8.240 nan 0.000 0.444 127 N N 1.255 119.969 118.700 0.024 0.000 2.446 127 N HA 0.270 4.236 4.740 -1.291 0.000 0.179 127 N C 1.590 177.090 175.510 -0.016 0.000 1.054 127 N CA 1.066 54.116 53.050 -0.001 0.000 0.905 127 N CB 0.223 38.692 38.487 -0.030 0.000 0.973 127 N HN 0.681 nan 8.380 nan 0.000 0.448 128 A N -0.074 122.745 122.820 -0.002 0.000 1.690 128 A HA 0.209 3.754 4.320 -1.291 0.000 0.213 128 A C 1.667 179.278 177.584 0.045 0.000 1.785 128 A CA -0.158 51.882 52.037 0.005 0.000 1.230 128 A CB 0.070 19.059 19.000 -0.018 0.000 1.175 128 A HN -0.053 nan 8.150 nan 0.000 0.468 129 I N 1.310 121.903 120.570 0.039 0.000 2.202 129 I HA -0.152 3.244 4.170 -1.291 0.000 0.242 129 I C 2.914 179.114 176.117 0.139 0.000 1.091 129 I CA 1.799 63.150 61.300 0.085 0.000 1.368 129 I CB -1.644 36.383 38.000 0.046 0.000 1.058 129 I HN 0.366 nan 8.210 nan 0.000 0.410 130 A N 1.728 124.585 122.820 0.062 0.000 1.865 130 A HA -0.125 3.421 4.320 -1.291 0.000 0.217 130 A C 0.247 177.841 177.584 0.018 0.000 1.191 130 A CA 1.727 53.779 52.037 0.024 0.000 0.623 130 A CB -2.080 16.905 19.000 -0.024 0.000 0.826 130 A HN 0.267 nan 8.150 nan 0.000 0.444 131 P HA -0.206 nan 4.420 nan 0.000 0.216 131 P C 1.489 178.814 177.300 0.042 0.000 1.154 131 P CA 1.405 64.510 63.100 0.008 0.000 0.865 131 P CB -0.184 31.522 31.700 0.010 0.000 0.789 132 F N 0.049 119.978 119.950 -0.036 0.000 2.102 132 F HA -0.155 3.596 4.527 -1.292 0.000 0.298 132 F C 1.897 177.687 175.800 -0.017 0.000 1.105 132 F CA 1.497 59.482 58.000 -0.025 0.000 1.239 132 F CB -0.943 38.045 39.000 -0.020 0.000 0.991 132 F HN -0.250 nan 8.300 nan 0.000 0.474 133 L N -0.110 121.035 121.223 -0.131 0.000 2.093 133 L HA -0.185 3.381 4.340 -1.291 0.000 0.208 133 L C 2.468 179.229 176.870 -0.182 0.000 1.085 133 L CA 0.970 55.670 54.840 -0.233 0.000 0.755 133 L CB -0.745 41.298 42.059 -0.025 0.000 0.904 133 L HN 0.229 nan 8.230 nan 0.000 0.435 134 L N -0.857 120.304 121.223 -0.104 0.000 2.046 134 L HA -0.190 3.375 4.340 -1.291 0.000 0.208 134 L C 2.626 179.469 176.870 -0.044 0.000 1.077 134 L CA 1.401 56.205 54.840 -0.061 0.000 0.747 134 L CB -0.858 41.164 42.059 -0.062 0.000 0.896 134 L HN 0.237 nan 8.230 nan 0.000 0.432 135 T N -0.449 114.042 114.554 -0.106 0.000 2.708 135 T HA -0.274 3.301 4.350 -1.291 0.000 0.266 135 T C 1.869 176.520 174.700 -0.082 0.000 1.037 135 T CA 1.569 63.618 62.100 -0.086 0.000 1.146 135 T CB -0.193 68.611 68.868 -0.107 0.000 0.865 135 T HN 0.255 nan 8.240 nan 0.000 0.435 136 M N 0.947 120.389 119.600 -0.264 0.000 2.073 136 M HA -0.168 3.537 4.480 -1.291 0.000 0.258 136 M C 2.403 178.622 176.300 -0.136 0.000 1.070 136 M CA 1.685 56.821 55.300 -0.273 0.000 1.103 136 M CB -0.228 32.095 32.600 -0.461 0.000 1.321 136 M HN 0.158 nan 8.290 nan 0.000 0.405 137 S N 0.102 115.746 115.700 -0.094 0.000 2.368 137 S HA -0.155 3.541 4.470 -1.291 0.000 0.225 137 S C 1.505 176.120 174.600 0.025 0.000 1.030 137 S CA 1.411 59.586 58.200 -0.042 0.000 0.999 137 S CB -0.592 62.596 63.200 -0.019 0.000 0.844 137 S HN 0.589 nan 8.310 nan 0.000 0.459 138 F N 2.520 122.441 119.950 -0.048 0.000 2.095 138 F HA -0.172 3.582 4.527 -1.289 0.000 0.298 138 F C 2.303 178.095 175.800 -0.014 0.000 1.104 138 F CA 1.289 59.297 58.000 0.013 0.000 1.232 138 F CB -0.601 38.398 39.000 -0.003 0.000 0.987 138 F HN 0.183 nan 8.300 nan 0.000 0.475 139 A N -0.320 122.547 122.820 0.079 0.000 1.873 139 A HA -0.220 3.325 4.320 -1.291 0.000 0.215 139 A C 2.069 179.524 177.584 -0.216 0.000 1.186 139 A CA 1.595 53.579 52.037 -0.088 0.000 0.616 139 A CB -1.047 17.899 19.000 -0.090 0.000 0.823 139 A HN 0.509 nan 8.150 nan 0.000 0.442 140 Q N -0.360 119.331 119.800 -0.182 0.000 2.181 140 Q HA -0.126 3.440 4.340 -1.291 0.000 0.205 140 Q C 1.884 177.761 176.000 -0.205 0.000 0.980 140 Q CA 1.484 57.174 55.803 -0.188 0.000 0.862 140 Q CB -0.133 28.515 28.738 -0.152 0.000 0.905 140 Q HN 0.451 nan 8.270 nan 0.000 0.429 141 R N 0.057 120.417 120.500 -0.234 0.000 2.299 141 R HA 0.086 3.652 4.340 -1.291 0.000 0.197 141 R C 0.348 176.486 176.300 -0.271 0.000 0.971 141 R CA 0.211 56.104 56.100 -0.346 0.000 1.030 141 R CB 0.011 30.006 30.300 -0.508 0.000 0.932 141 R HN 0.381 nan 8.270 nan 0.000 0.477 154 L N 1.441 122.737 121.223 0.122 0.000 2.305 154 L HA 0.668 4.233 4.340 -1.291 0.000 0.281 154 L C 0.586 177.551 176.870 0.158 0.000 1.085 154 L CA -0.296 54.668 54.840 0.207 0.000 0.813 154 L CB 1.287 43.498 42.059 0.254 0.000 1.157 154 L HN 0.566 nan 8.230 nan 0.000 0.436 155 S N 3.289 119.058 115.700 0.116 0.000 2.565 155 S HA 0.738 4.434 4.470 -1.291 0.000 0.269 155 S C -1.057 173.421 174.600 -0.203 0.000 1.153 155 S CA -0.894 57.291 58.200 -0.026 0.000 0.835 155 S CB 1.680 64.856 63.200 -0.039 0.000 1.122 155 S HN 0.413 nan 8.310 nan 0.000 0.462 156 I N 1.471 121.903 120.570 -0.230 0.000 2.509 156 I HA 0.615 4.011 4.170 -1.291 0.000 0.293 156 I C -1.167 174.843 176.117 -0.178 0.000 1.020 156 I CA -1.139 59.979 61.300 -0.303 0.000 1.088 156 I CB 2.233 40.024 38.000 -0.348 0.000 1.267 156 I HN 0.515 nan 8.210 nan 0.000 0.430 157 V N 5.037 124.854 119.914 -0.163 0.000 2.487 157 V HA 0.422 3.768 4.120 -1.291 0.000 0.298 157 V C -0.533 175.502 176.094 -0.097 0.000 1.028 157 V CA -0.773 61.461 62.300 -0.110 0.000 0.860 157 V CB 1.767 33.533 31.823 -0.096 0.000 0.991 157 V HN 0.625 nan 8.190 nan 0.000 0.427 158 N N 4.252 122.907 118.700 -0.076 0.000 2.408 158 N HA 0.446 4.411 4.740 -1.291 0.000 0.280 158 N C -0.912 174.566 175.510 -0.054 0.000 1.002 158 N CA -0.598 52.414 53.050 -0.064 0.000 0.907 158 N CB 2.212 40.665 38.487 -0.058 0.000 1.161 158 N HN 0.411 nan 8.380 nan 0.000 0.488 159 L N 2.597 123.791 121.223 -0.048 0.000 2.325 159 L HA 0.260 3.826 4.340 -1.291 0.000 0.284 159 L C 0.641 177.480 176.870 -0.052 0.000 1.089 159 L CA -0.054 54.759 54.840 -0.044 0.000 0.836 159 L CB -0.355 41.683 42.059 -0.035 0.000 1.184 159 L HN 0.542 nan 8.230 nan 0.000 0.444 160 C N 2.477 121.741 119.300 -0.061 0.000 2.269 160 C HA 0.522 4.208 4.460 -1.291 0.000 0.358 160 C C 0.451 175.392 174.990 -0.083 0.000 2.879 160 C CA -0.541 58.427 59.018 -0.083 0.000 1.858 160 C CB 1.673 29.362 27.740 -0.085 0.000 2.419 160 C HN 0.738 nan 8.230 nan 0.000 0.366 161 D N -1.094 119.246 120.400 -0.101 0.000 2.890 161 D HA 0.421 4.286 4.640 -1.291 0.000 0.233 161 D C 0.154 176.405 176.300 -0.082 0.000 1.306 161 D CA -0.213 53.738 54.000 -0.081 0.000 0.929 161 D CB 1.757 42.517 40.800 -0.068 0.000 1.512 161 D HN 0.545 nan 8.370 nan 0.000 0.568 162 A N 3.838 126.620 122.820 -0.063 0.000 2.121 162 A HA -0.062 3.483 4.320 -1.291 0.000 0.218 162 A C 1.499 179.066 177.584 -0.029 0.000 1.154 162 A CA 0.862 52.872 52.037 -0.046 0.000 0.679 162 A CB -0.126 18.853 19.000 -0.034 0.000 0.795 162 A HN 0.558 nan 8.150 nan 0.000 0.458 163 M N 0.370 119.956 119.600 -0.023 0.000 2.475 163 M HA 0.067 3.772 4.480 -1.291 0.000 0.261 163 M C 1.688 178.003 176.300 0.024 0.000 1.177 163 M CA 0.277 55.587 55.300 0.016 0.000 0.979 163 M CB -0.416 32.202 32.600 0.029 0.000 1.482 163 M HN 0.385 nan 8.290 nan 0.000 0.484 164 V N -1.648 118.244 119.914 -0.038 0.000 2.568 164 V HA -0.171 3.175 4.120 -1.291 0.000 0.253 164 V C 1.226 177.363 176.094 0.073 0.000 1.072 164 V CA 1.814 64.068 62.300 -0.077 0.000 1.084 164 V CB -0.644 30.944 31.823 -0.391 0.000 0.676 164 V HN 0.272 nan 8.190 nan 0.000 0.469 165 D N -0.131 120.312 120.400 0.072 0.000 2.339 165 D HA 0.114 3.980 4.640 -1.291 0.000 0.217 165 D C 0.806 177.172 176.300 0.110 0.000 1.050 165 D CA 0.454 54.532 54.000 0.130 0.000 0.856 165 D CB 0.359 41.217 40.800 0.097 0.000 0.922 165 D HN 0.633 nan 8.370 nan 0.000 0.518 166 Q N 1.076 120.937 119.800 0.103 0.000 2.928 166 Q HA 0.209 3.774 4.340 -1.291 0.000 0.353 166 Q C -2.296 173.782 176.000 0.130 0.000 0.870 166 Q CA -1.193 54.675 55.803 0.109 0.000 0.963 166 Q CB 2.068 30.868 28.738 0.103 0.000 1.419 166 Q HN 0.105 nan 8.270 nan 0.000 0.396 170 A N 3.230 126.180 122.820 0.216 0.000 3.028 170 A HA -0.158 3.388 4.320 -1.291 0.000 0.248 170 A C -0.487 177.084 177.584 -0.021 0.000 1.316 170 A CA 1.381 53.467 52.037 0.081 0.000 1.003 170 A CB -2.584 16.418 19.000 0.002 0.000 1.148 170 A HN 1.028 nan 8.150 nan 0.000 0.828 171 F N 0.651 120.624 119.950 0.037 0.000 2.963 171 F HA 0.319 4.072 4.527 -1.289 0.000 0.321 171 F C 1.679 177.535 175.800 0.093 0.000 1.234 171 F CA 0.646 58.669 58.000 0.039 0.000 1.296 171 F CB 0.360 39.395 39.000 0.058 0.000 0.981 171 F HN 0.169 nan 8.300 nan 0.000 0.507 172 S N 0.218 116.010 115.700 0.154 0.000 2.359 172 S HA -0.192 3.504 4.470 -1.291 0.000 0.224 172 S C 2.231 176.890 174.600 0.098 0.000 1.035 172 S CA 1.401 59.670 58.200 0.114 0.000 1.018 172 S CB -0.220 63.014 63.200 0.057 0.000 0.876 172 S HN 0.464 nan 8.310 nan 0.000 0.448 173 L N -0.311 120.951 121.223 0.065 0.000 2.056 173 L HA -0.110 3.456 4.340 -1.291 0.000 0.207 173 L C 2.354 179.266 176.870 0.070 0.000 1.078 173 L CA 1.480 56.343 54.840 0.038 0.000 0.749 173 L CB -0.551 41.506 42.059 -0.003 0.000 0.901 173 L HN 0.353 nan 8.230 nan 0.000 0.433 174 Y N 0.936 121.242 120.300 0.009 0.000 2.128 174 Y HA -0.338 3.437 4.550 -1.292 0.000 0.284 174 Y C 2.537 178.504 175.900 0.113 0.000 1.154 174 Y CA 2.118 60.262 58.100 0.072 0.000 1.149 174 Y CB -0.501 38.074 38.460 0.191 0.000 0.976 174 Y HN 0.220 nan 8.280 nan 0.000 0.505 175 N N -0.063 118.694 118.700 0.095 0.000 2.104 175 N HA -0.231 3.735 4.740 -1.291 0.000 0.190 175 N C 1.864 177.404 175.510 0.049 0.000 1.024 175 N CA 1.865 54.934 53.050 0.033 0.000 0.853 175 N CB -0.218 38.389 38.487 0.200 0.000 1.008 175 N HN 0.480 nan 8.380 nan 0.000 0.424 176 M N 0.186 119.813 119.600 0.044 0.000 2.108 176 M HA -0.099 3.607 4.480 -1.291 0.000 0.261 176 M C 2.358 178.656 176.300 -0.003 0.000 1.066 176 M CA 1.790 57.106 55.300 0.027 0.000 1.107 176 M CB -0.551 32.051 32.600 0.003 0.000 1.356 176 M HN 0.228 nan 8.290 nan 0.000 0.406 177 G N 0.366 109.128 108.800 -0.062 0.000 2.418 177 G HA2 -0.192 2.993 3.960 -1.291 0.000 0.217 177 G HA3 -0.192 2.993 3.960 -1.291 0.000 0.217 177 G C 1.668 176.490 174.900 -0.131 0.000 1.158 177 G CA 0.759 45.805 45.100 -0.089 0.000 0.771 177 G HN 0.244 nan 8.290 nan 0.000 0.545 178 K N 0.105 120.355 120.400 -0.249 0.000 2.155 178 K HA -0.007 3.539 4.320 -1.291 0.000 0.203 178 K C 2.065 178.557 176.600 -0.180 0.000 1.052 178 K CA 0.615 56.741 56.287 -0.268 0.000 0.948 178 K CB -0.527 31.712 32.500 -0.436 0.000 0.728 178 K HN 0.411 nan 8.250 nan 0.000 0.448 179 H N 0.610 119.607 119.070 -0.121 0.000 2.321 179 H HA -0.028 3.755 4.556 -1.288 0.000 0.300 179 H C 1.964 177.255 175.328 -0.063 0.000 1.087 179 H CA 1.567 57.571 56.048 -0.073 0.000 1.319 179 H CB 0.089 29.818 29.762 -0.055 0.000 1.379 179 H HN 0.182 nan 8.280 nan 0.000 0.501 180 A N 1.092 123.948 122.820 0.060 0.000 1.948 180 A HA -0.177 3.368 4.320 -1.291 0.000 0.220 180 A C 2.482 180.060 177.584 -0.010 0.000 1.177 180 A CA 1.500 53.541 52.037 0.007 0.000 0.636 180 A CB -0.782 18.207 19.000 -0.018 0.000 0.815 180 A HN 0.303 nan 8.150 nan 0.000 0.449 181 L N -0.295 120.908 121.223 -0.033 0.000 2.141 181 L HA -0.069 3.497 4.340 -1.291 0.000 0.209 181 L C 2.361 179.210 176.870 -0.036 0.000 1.094 181 L CA 1.545 56.363 54.840 -0.037 0.000 0.763 181 L CB -0.381 41.641 42.059 -0.062 0.000 0.908 181 L HN 0.159 nan 8.230 nan 0.000 0.437 182 V N -0.221 119.664 119.914 -0.049 0.000 2.343 182 V HA -0.200 3.145 4.120 -1.291 0.000 0.247 182 V C 2.591 178.679 176.094 -0.010 0.000 1.051 182 V CA 1.749 64.024 62.300 -0.041 0.000 1.036 182 V CB -1.530 30.256 31.823 -0.063 0.000 0.654 182 V HN 0.604 nan 8.190 nan 0.000 0.451 183 G N -0.142 108.661 108.800 0.005 0.000 2.418 183 G HA2 -0.262 2.924 3.960 -1.291 0.000 0.217 183 G HA3 -0.262 2.924 3.960 -1.291 0.000 0.217 183 G C 1.580 176.489 174.900 0.015 0.000 1.158 183 G CA 1.169 46.276 45.100 0.012 0.000 0.771 183 G HN 0.442 nan 8.290 nan 0.000 0.545 184 L N 1.045 122.280 121.223 0.019 0.000 2.046 184 L HA 0.007 3.573 4.340 -1.291 0.000 0.208 184 L C 2.883 179.771 176.870 0.030 0.000 1.077 184 L CA 2.577 57.445 54.840 0.046 0.000 0.747 184 L CB -1.028 41.069 42.059 0.063 0.000 0.896 184 L HN 0.185 nan 8.230 nan 0.000 0.432 185 T N -0.611 113.946 114.554 0.005 0.000 2.720 185 T HA -0.217 3.358 4.350 -1.291 0.000 0.268 185 T C 1.807 176.507 174.700 -0.001 0.000 1.037 185 T CA 1.896 63.992 62.100 -0.008 0.000 1.144 185 T CB -0.188 68.666 68.868 -0.023 0.000 0.864 185 T HN 0.502 nan 8.240 nan 0.000 0.444 186 Q N 0.582 120.384 119.800 0.003 0.000 2.020 186 Q HA -0.009 3.556 4.340 -1.291 0.000 0.198 186 Q C 2.836 178.845 176.000 0.016 0.000 0.974 186 Q CA 1.297 57.103 55.803 0.006 0.000 0.829 186 Q CB -0.220 28.522 28.738 0.006 0.000 0.894 186 Q HN 0.363 nan 8.270 nan 0.000 0.433 187 S N 0.986 116.701 115.700 0.026 0.000 2.359 187 S HA -0.201 3.495 4.470 -1.291 0.000 0.224 187 S C 2.068 176.698 174.600 0.050 0.000 1.035 187 S CA 1.222 59.446 58.200 0.039 0.000 1.018 187 S CB -0.322 62.907 63.200 0.049 0.000 0.876 187 S HN 0.498 nan 8.310 nan 0.000 0.448 188 A N 1.374 124.224 122.820 0.051 0.000 1.930 188 A HA 0.197 3.742 4.320 -1.291 0.000 0.217 188 A C 2.348 179.955 177.584 0.038 0.000 1.175 188 A CA 1.576 53.642 52.037 0.049 0.000 0.627 188 A CB -1.057 17.965 19.000 0.037 0.000 0.815 188 A HN 0.504 nan 8.150 nan 0.000 0.443 189 A N -0.193 122.638 122.820 0.019 0.000 1.892 189 A HA -0.125 3.421 4.320 -1.291 0.000 0.218 189 A C 2.160 179.754 177.584 0.017 0.000 1.188 189 A CA 1.879 53.921 52.037 0.008 0.000 0.631 189 A CB -0.723 18.270 19.000 -0.011 0.000 0.822 189 A HN 0.717 nan 8.150 nan 0.000 0.447 190 L N -0.225 121.009 121.223 0.020 0.000 2.017 190 L HA -0.150 3.416 4.340 -1.291 0.000 0.208 190 L C 2.328 179.225 176.870 0.045 0.000 1.073 190 L CA 2.765 57.618 54.840 0.022 0.000 0.745 190 L CB -0.520 41.552 42.059 0.021 0.000 0.894 190 L HN 0.603 nan 8.230 nan 0.000 0.432 191 E N -1.013 119.228 120.200 0.068 0.000 2.158 191 E HA -0.122 3.454 4.350 -1.291 0.000 0.191 191 E C 1.965 178.674 176.600 0.183 0.000 0.982 191 E CA 0.763 57.227 56.400 0.107 0.000 0.823 191 E CB -0.010 29.751 29.700 0.101 0.000 0.766 191 E HN 0.583 nan 8.360 nan 0.000 0.468 192 L N -0.179 121.143 121.223 0.165 0.000 2.585 192 L HA 0.251 3.816 4.340 -1.291 0.000 0.226 192 L C 2.289 179.291 176.870 0.219 0.000 1.113 192 L CA 0.252 55.244 54.840 0.254 0.000 0.876 192 L CB 0.056 42.206 42.059 0.152 0.000 1.072 192 L HN 0.125 nan 8.230 nan 0.000 0.468 193 A N 1.528 124.411 122.820 0.105 0.000 1.917 193 A HA -0.134 3.412 4.320 -1.291 0.000 0.219 193 A C -0.028 177.561 177.584 0.007 0.000 1.182 193 A CA 1.635 53.695 52.037 0.038 0.000 0.633 193 A CB -1.675 17.320 19.000 -0.009 0.000 0.819 193 A HN 0.274 nan 8.150 nan 0.000 0.448 194 P HA -0.136 nan 4.420 nan 0.000 0.221 194 P C 0.345 177.458 177.300 -0.312 0.000 1.145 194 P CA 1.033 64.002 63.100 -0.217 0.000 0.795 194 P CB -0.172 31.314 31.700 -0.358 0.000 0.775 195 Y N -2.007 118.302 120.300 0.015 0.000 2.457 195 Y HA 0.358 4.133 4.550 -1.293 0.000 0.263 195 Y C 1.815 177.731 175.900 0.027 0.000 1.164 195 Y CA 0.343 58.455 58.100 0.019 0.000 1.274 195 Y CB -0.432 38.042 38.460 0.023 0.000 1.097 195 Y HN -0.045 nan 8.280 nan 0.000 0.523 196 G N 1.138 110.012 108.800 0.123 0.000 2.143 196 G HA2 -0.306 2.879 3.960 -1.291 0.000 0.248 196 G HA3 -0.306 2.879 3.960 -1.291 0.000 0.248 196 G C -0.085 174.883 174.900 0.113 0.000 0.991 196 G CA 0.046 45.200 45.100 0.090 0.000 0.689 196 G HN 0.352 nan 8.290 nan 0.000 0.522 197 I N 0.891 121.551 120.570 0.150 0.000 2.312 197 I HA 0.391 3.787 4.170 -1.291 0.000 0.290 197 I C 0.942 177.111 176.117 0.087 0.000 1.008 197 I CA -0.772 60.624 61.300 0.160 0.000 1.226 197 I CB 0.976 39.121 38.000 0.241 0.000 1.371 197 I HN 0.027 nan 8.210 nan 0.000 0.468 198 R N 4.839 125.366 120.500 0.045 0.000 2.459 198 R HA 0.692 4.258 4.340 -1.291 0.000 0.281 198 R C -1.068 175.214 176.300 -0.029 0.000 1.050 198 R CA -0.689 55.408 56.100 -0.005 0.000 1.055 198 R CB 1.722 32.005 30.300 -0.028 0.000 1.045 198 R HN 0.334 nan 8.270 nan 0.000 0.495 199 V N 3.164 123.055 119.914 -0.038 0.000 2.524 199 V HA 0.351 3.697 4.120 -1.291 0.000 0.297 199 V C -0.632 175.434 176.094 -0.048 0.000 1.035 199 V CA -0.909 61.359 62.300 -0.054 0.000 0.867 199 V CB 1.509 33.309 31.823 -0.039 0.000 1.004 199 V HN 0.797 nan 8.190 nan 0.000 0.426 200 N N 2.068 120.734 118.700 -0.056 0.000 2.697 200 N HA 0.781 4.747 4.740 -1.291 0.000 0.272 200 N C -0.321 175.164 175.510 -0.041 0.000 1.381 200 N CA -0.368 52.658 53.050 -0.040 0.000 0.797 200 N CB 2.907 41.374 38.487 -0.034 0.000 1.523 200 N HN 0.801 nan 8.380 nan 0.000 0.518 201 G N -0.593 108.191 108.800 -0.027 0.000 2.574 201 G HA2 0.612 3.798 3.960 -1.291 0.000 0.299 201 G HA3 0.612 3.798 3.960 -1.291 0.000 0.299 201 G C -1.405 173.484 174.900 -0.018 0.000 1.298 201 G CA -0.330 44.751 45.100 -0.031 0.000 0.952 201 G HN 0.253 nan 8.290 nan 0.000 0.477 202 V N 0.323 120.223 119.914 -0.025 0.000 2.531 202 V HA 0.706 4.051 4.120 -1.291 0.000 0.301 202 V C 0.047 176.120 176.094 -0.034 0.000 1.034 202 V CA -0.715 61.574 62.300 -0.018 0.000 0.865 202 V CB 1.624 33.440 31.823 -0.013 0.000 0.995 202 V HN 1.173 nan 8.190 nan 0.000 0.424 203 A N 7.178 129.977 122.820 -0.035 0.000 2.508 203 A HA 0.825 4.371 4.320 -1.291 0.000 0.336 203 A C -2.755 174.799 177.584 -0.050 0.000 1.360 203 A CA -1.630 50.378 52.037 -0.048 0.000 0.841 203 A CB 0.548 19.518 19.000 -0.049 0.000 1.136 203 A HN 0.590 nan 8.150 nan 0.000 0.489 204 P HA 0.264 nan 4.420 nan 0.000 0.272 204 P C 0.998 178.248 177.300 -0.083 0.000 1.230 204 P CA 0.251 63.307 63.100 -0.072 0.000 0.788 204 P CB 1.210 32.855 31.700 -0.091 0.000 0.949 205 G N 0.724 109.476 108.800 -0.081 0.000 2.549 205 G HA2 0.278 3.463 3.960 -1.291 0.000 0.219 205 G HA3 0.278 3.463 3.960 -1.291 0.000 0.219 205 G C -0.273 174.528 174.900 -0.164 0.000 1.677 205 G CA 0.133 45.181 45.100 -0.088 0.000 0.929 205 G HN 0.532 nan 8.290 nan 0.000 0.549 206 V N -1.186 118.643 119.914 -0.142 0.000 2.417 206 V HA 0.760 4.106 4.120 -1.291 0.000 0.291 206 V C 0.002 176.019 176.094 -0.128 0.000 1.024 206 V CA -0.144 62.037 62.300 -0.199 0.000 0.861 206 V CB 1.016 32.727 31.823 -0.187 0.000 0.985 206 V HN 0.479 nan 8.190 nan 0.000 0.436 207 S N 4.299 119.909 115.700 -0.149 0.000 4.302 207 S HA 0.601 4.296 4.470 -1.291 0.000 0.218 207 S C 0.086 174.625 174.600 -0.102 0.000 1.068 207 S CA -0.858 57.280 58.200 -0.103 0.000 1.744 207 S CB 0.558 63.699 63.200 -0.098 0.000 0.931 207 S HN 0.806 nan 8.310 nan 0.000 0.734 208 L N 3.429 124.599 121.223 -0.089 0.000 2.615 208 L HA 0.108 3.673 4.340 -1.291 0.000 0.271 208 L C -0.257 176.551 176.870 -0.103 0.000 1.183 208 L CA -0.382 54.413 54.840 -0.074 0.000 0.933 208 L CB -0.206 41.819 42.059 -0.058 0.000 1.199 208 L HN 0.464 nan 8.230 nan 0.000 0.487 209 L N 5.566 126.740 121.223 -0.082 0.000 2.452 209 L HA 0.273 3.839 4.340 -1.291 0.000 0.267 209 L C -1.700 175.132 176.870 -0.063 0.000 1.188 209 L CA -1.424 53.358 54.840 -0.096 0.000 0.821 209 L CB -0.096 41.935 42.059 -0.047 0.000 1.102 209 L HN 0.353 nan 8.230 nan 0.000 0.470 210 P HA 0.020 nan 4.420 nan 0.000 0.268 210 P C 1.152 178.473 177.300 0.036 0.000 1.205 210 P CA -0.330 62.777 63.100 0.011 0.000 0.771 210 P CB 0.465 32.225 31.700 0.102 0.000 0.858 211 V N 0.995 120.933 119.914 0.040 0.000 2.380 211 V HA -0.283 3.063 4.120 -1.291 0.000 0.251 211 V C 1.884 178.006 176.094 0.046 0.000 1.063 211 V CA 2.181 64.503 62.300 0.037 0.000 1.055 211 V CB -2.133 29.711 31.823 0.034 0.000 0.657 211 V HN 0.540 nan 8.190 nan 0.000 0.455 212 A N -0.196 122.662 122.820 0.063 0.000 2.016 212 A HA 0.223 3.769 4.320 -1.291 0.000 0.217 212 A C 1.553 179.179 177.584 0.071 0.000 1.162 212 A CA 0.794 52.869 52.037 0.063 0.000 0.662 212 A CB -0.372 18.670 19.000 0.070 0.000 0.812 212 A HN 0.627 nan 8.150 nan 0.000 0.450 213 M N 1.347 120.998 119.600 0.084 0.000 2.284 213 M HA 0.255 3.960 4.480 -1.291 0.000 0.351 213 M C 0.740 177.088 176.300 0.080 0.000 1.443 213 M CA 0.153 55.511 55.300 0.097 0.000 1.031 213 M CB 0.241 32.903 32.600 0.103 0.000 1.893 213 M HN 0.318 nan 8.290 nan 0.000 0.456 214 G N 3.199 112.048 108.800 0.082 0.000 2.636 214 G HA2 0.024 3.210 3.960 -1.291 0.000 0.246 214 G HA3 0.024 3.210 3.960 -1.291 0.000 0.246 214 G C 0.285 175.225 174.900 0.067 0.000 1.216 214 G CA -0.444 44.695 45.100 0.065 0.000 0.854 214 G HN 0.929 nan 8.290 nan 0.000 0.572 215 E N -0.407 119.824 120.200 0.051 0.000 2.106 215 E HA -0.132 3.443 4.350 -1.291 0.000 0.192 215 E C 2.197 178.829 176.600 0.053 0.000 0.984 215 E CA 1.549 57.978 56.400 0.048 0.000 0.806 215 E CB -0.040 29.681 29.700 0.034 0.000 0.750 215 E HN 0.734 nan 8.360 nan 0.000 0.458 216 E N 0.122 120.351 120.200 0.047 0.000 2.072 216 E HA -0.234 3.341 4.350 -1.291 0.000 0.191 216 E C 1.976 178.608 176.600 0.054 0.000 0.985 216 E CA 1.200 57.624 56.400 0.040 0.000 0.801 216 E CB -0.078 29.639 29.700 0.029 0.000 0.750 216 E HN 0.330 nan 8.360 nan 0.000 0.452 217 E N 0.362 120.612 120.200 0.083 0.000 2.106 217 E HA -0.188 3.388 4.350 -1.291 0.000 0.192 217 E C 1.965 178.695 176.600 0.216 0.000 0.984 217 E CA 0.865 57.343 56.400 0.130 0.000 0.806 217 E CB 0.159 29.965 29.700 0.176 0.000 0.750 217 E HN 0.131 nan 8.360 nan 0.000 0.458 218 K N 0.493 121.001 120.400 0.181 0.000 2.032 218 K HA -0.170 3.375 4.320 -1.291 0.000 0.209 218 K C 1.847 178.544 176.600 0.162 0.000 1.048 218 K CA 1.619 58.016 56.287 0.183 0.000 0.927 218 K CB -0.058 32.504 32.500 0.103 0.000 0.712 218 K HN 0.145 nan 8.250 nan 0.000 0.441 219 D N 0.751 121.210 120.400 0.098 0.000 2.144 219 D HA -0.138 3.728 4.640 -1.291 0.000 0.199 219 D C 1.709 178.037 176.300 0.047 0.000 0.984 219 D CA 1.214 55.252 54.000 0.063 0.000 0.834 219 D CB -0.002 40.819 40.800 0.036 0.000 0.955 219 D HN 0.183 nan 8.370 nan 0.000 0.465 220 K N -0.449 119.962 120.400 0.019 0.000 2.097 220 K HA -0.155 3.390 4.320 -1.291 0.000 0.206 220 K C 2.177 178.705 176.600 -0.121 0.000 1.049 220 K CA 0.972 57.208 56.287 -0.085 0.000 0.933 220 K CB -0.131 32.268 32.500 -0.169 0.000 0.717 220 K HN 0.238 nan 8.250 nan 0.000 0.442 221 W N 1.030 122.328 121.300 -0.003 0.000 2.407 221 W HA -0.050 3.836 4.660 -1.291 0.000 0.305 221 W C 2.332 178.842 176.519 -0.015 0.000 1.196 221 W CA 0.655 57.994 57.345 -0.010 0.000 1.311 221 W CB -0.052 29.401 29.460 -0.013 0.000 1.135 221 W HN -0.027 nan 8.180 nan 0.000 0.514 222 R N 0.189 120.820 120.500 0.218 0.000 2.096 222 R HA -0.170 3.395 4.340 -1.291 0.000 0.240 222 R C 2.023 178.363 176.300 0.067 0.000 1.139 222 R CA 1.676 57.845 56.100 0.116 0.000 0.952 222 R CB -0.526 29.821 30.300 0.079 0.000 0.854 222 R HN 0.146 nan 8.270 nan 0.000 0.436 223 R N 0.504 121.025 120.500 0.036 0.000 2.328 223 R HA -0.060 3.505 4.340 -1.291 0.000 0.207 223 R C 1.532 177.824 176.300 -0.013 0.000 1.056 223 R CA 0.874 56.975 56.100 0.001 0.000 1.016 223 R CB 0.083 30.372 30.300 -0.019 0.000 0.872 223 R HN 0.215 nan 8.270 nan 0.000 0.471 224 K N -0.054 120.345 120.400 -0.003 0.000 2.361 224 K HA 0.087 3.633 4.320 -1.291 0.000 0.196 224 K C 0.186 176.796 176.600 0.017 0.000 1.039 224 K CA 0.192 56.469 56.287 -0.016 0.000 1.001 224 K CB 0.697 33.173 32.500 -0.039 0.000 0.795 224 K HN -0.104 nan 8.250 nan 0.000 0.495 225 V N 3.531 123.471 119.914 0.042 0.000 2.405 225 V HA 0.036 3.381 4.120 -1.291 0.000 0.264 225 V C -1.674 174.427 176.094 0.011 0.000 1.048 225 V CA -1.226 61.096 62.300 0.038 0.000 0.966 225 V CB 0.992 32.843 31.823 0.047 0.000 1.015 225 V HN 0.030 nan 8.190 nan 0.000 0.477 226 P HA -0.144 nan 4.420 nan 0.000 0.215 226 P C 0.634 177.931 177.300 -0.005 0.000 1.157 226 P CA 0.795 63.889 63.100 -0.009 0.000 0.874 226 P CB 0.173 31.865 31.700 -0.013 0.000 0.790 227 L N -0.417 120.804 121.223 -0.003 0.000 2.404 227 L HA 0.424 3.990 4.340 -1.291 0.000 0.277 227 L C 1.124 177.993 176.870 -0.002 0.000 1.184 227 L CA 0.567 55.404 54.840 -0.004 0.000 1.013 227 L CB -1.144 40.911 42.059 -0.007 0.000 1.318 227 L HN 0.319 nan 8.230 nan 0.000 0.435 228 G N 2.688 111.487 108.800 -0.001 0.000 2.175 228 G HA2 -0.286 2.900 3.960 -1.291 0.000 0.244 228 G HA3 -0.286 2.900 3.960 -1.291 0.000 0.244 228 G C 0.479 175.382 174.900 0.005 0.000 0.982 228 G CA -0.083 45.017 45.100 0.000 0.000 0.641 228 G HN 0.580 nan 8.290 nan 0.000 0.527 229 R N -1.193 119.311 120.500 0.008 0.000 3.333 229 R HA -0.207 3.359 4.340 -1.291 0.000 0.256 229 R C 0.687 177.000 176.300 0.021 0.000 1.010 229 R CA 2.089 58.197 56.100 0.014 0.000 0.680 229 R CB -2.796 27.509 30.300 0.007 0.000 1.102 229 R HN 1.467 nan 8.270 nan 0.000 0.440 230 R N -1.058 119.456 120.500 0.022 0.000 2.752 230 R HA 0.458 4.024 4.340 -1.291 0.000 0.271 230 R C -0.408 175.905 176.300 0.021 0.000 1.026 230 R CA -1.180 54.934 56.100 0.023 0.000 0.901 230 R CB 1.497 31.804 30.300 0.012 0.000 1.243 230 R HN 0.052 nan 8.270 nan 0.000 0.463 231 E N 1.512 121.721 120.200 0.015 0.000 2.349 231 E HA 0.381 3.957 4.350 -1.291 0.000 0.262 231 E C -0.513 176.078 176.600 -0.014 0.000 1.088 231 E CA -0.518 55.880 56.400 -0.003 0.000 0.899 231 E CB 1.108 30.799 29.700 -0.016 0.000 1.044 231 E HN 0.654 nan 8.360 nan 0.000 0.420 232 A N 2.002 124.806 122.820 -0.027 0.000 2.477 232 A HA 0.254 3.800 4.320 -1.291 0.000 0.246 232 A C 0.572 178.139 177.584 -0.029 0.000 1.078 232 A CA 0.038 52.059 52.037 -0.028 0.000 0.770 232 A CB -0.121 18.858 19.000 -0.036 0.000 1.011 232 A HN 0.724 nan 8.150 nan 0.000 0.494 233 S N 1.812 117.499 115.700 -0.022 0.000 2.584 233 S HA 0.391 4.087 4.470 -1.291 0.000 0.270 233 S C 1.312 175.897 174.600 -0.025 0.000 1.346 233 S CA -0.123 58.065 58.200 -0.021 0.000 1.018 233 S CB 1.001 64.192 63.200 -0.014 0.000 0.899 233 S HN 1.616 nan 8.310 nan 0.000 0.542 234 A N 1.132 123.937 122.820 -0.024 0.000 1.972 234 A HA -0.060 3.486 4.320 -1.291 0.000 0.219 234 A C 2.005 179.578 177.584 -0.018 0.000 1.169 234 A CA 1.718 53.740 52.037 -0.025 0.000 0.635 234 A CB -1.071 17.916 19.000 -0.022 0.000 0.810 234 A HN 0.891 nan 8.150 nan 0.000 0.446 235 E N 0.017 120.210 120.200 -0.012 0.000 2.077 235 E HA -0.181 3.395 4.350 -1.291 0.000 0.193 235 E C 2.186 178.782 176.600 -0.007 0.000 0.989 235 E CA 1.490 57.886 56.400 -0.006 0.000 0.800 235 E CB -0.304 29.395 29.700 -0.003 0.000 0.746 235 E HN 0.756 nan 8.360 nan 0.000 0.452 236 Q N -0.243 119.550 119.800 -0.012 0.000 2.124 236 Q HA -0.138 3.427 4.340 -1.291 0.000 0.202 236 Q C 1.879 177.870 176.000 -0.014 0.000 0.977 236 Q CA 0.854 56.649 55.803 -0.014 0.000 0.850 236 Q CB -0.038 28.689 28.738 -0.018 0.000 0.901 236 Q HN 0.279 nan 8.270 nan 0.000 0.429 237 I N 0.549 121.108 120.570 -0.019 0.000 2.252 237 I HA -0.196 3.200 4.170 -1.291 0.000 0.245 237 I C 2.332 178.443 176.117 -0.010 0.000 1.102 237 I CA 1.252 62.540 61.300 -0.020 0.000 1.385 237 I CB -1.568 36.413 38.000 -0.031 0.000 1.064 237 I HN 0.110 nan 8.210 nan 0.000 0.414 238 A N 0.536 123.350 122.820 -0.009 0.000 1.972 238 A HA -0.216 3.330 4.320 -1.291 0.000 0.219 238 A C 1.976 179.567 177.584 0.011 0.000 1.169 238 A CA 1.783 53.818 52.037 -0.004 0.000 0.635 238 A CB -0.604 18.393 19.000 -0.004 0.000 0.810 238 A HN 0.350 nan 8.150 nan 0.000 0.446 239 D N 0.148 120.557 120.400 0.015 0.000 2.149 239 D HA -0.113 3.753 4.640 -1.291 0.000 0.198 239 D C 2.186 178.524 176.300 0.063 0.000 0.990 239 D CA 1.577 55.596 54.000 0.032 0.000 0.839 239 D CB -0.321 40.487 40.800 0.013 0.000 0.948 239 D HN 0.454 nan 8.370 nan 0.000 0.460 240 A N 0.378 123.228 122.820 0.050 0.000 1.929 240 A HA -0.082 3.464 4.320 -1.291 0.000 0.216 240 A C 2.537 180.192 177.584 0.118 0.000 1.176 240 A CA 0.868 52.961 52.037 0.093 0.000 0.628 240 A CB -0.567 18.461 19.000 0.047 0.000 0.816 240 A HN 0.133 nan 8.150 nan 0.000 0.444 241 V N 0.687 120.630 119.914 0.048 0.000 2.295 241 V HA -0.255 3.090 4.120 -1.291 0.000 0.246 241 V C 2.431 178.528 176.094 0.005 0.000 1.049 241 V CA 1.772 64.076 62.300 0.007 0.000 1.024 241 V CB -0.678 31.126 31.823 -0.031 0.000 0.648 241 V HN 0.503 nan 8.190 nan 0.000 0.447 242 I N -0.341 120.247 120.570 0.029 0.000 2.208 242 I HA -0.250 3.146 4.170 -1.291 0.000 0.245 242 I C 2.352 178.518 176.117 0.082 0.000 1.097 242 I CA 1.861 63.184 61.300 0.038 0.000 1.363 242 I CB -1.234 36.802 38.000 0.060 0.000 1.051 242 I HN 0.398 nan 8.210 nan 0.000 0.413 243 F N 1.789 121.737 119.950 -0.004 0.000 2.102 243 F HA -0.204 4.330 4.527 0.011 0.000 0.298 243 F C 2.347 178.151 175.800 0.007 0.000 1.105 243 F CA 1.659 59.662 58.000 0.005 0.000 1.239 243 F CB -0.563 38.438 39.000 0.002 0.000 0.991 243 F HN -0.069 nan 8.300 nan 0.000 0.474 244 L N 0.220 121.341 121.223 -0.170 0.000 2.131 244 L HA -0.152 3.413 4.340 -1.291 0.000 0.210 244 L C 2.385 179.124 176.870 -0.219 0.000 1.092 244 L CA 1.194 55.870 54.840 -0.274 0.000 0.759 244 L CB -0.754 41.259 42.059 -0.076 0.000 0.903 244 L HN 0.296 nan 8.230 nan 0.000 0.435 245 V N -3.881 115.951 119.914 -0.136 0.000 3.306 245 V HA 0.058 3.403 4.120 -1.291 0.000 0.264 245 V C 1.346 177.417 176.094 -0.037 0.000 1.149 245 V CA 0.315 62.567 62.300 -0.080 0.000 1.143 245 V CB -0.723 31.046 31.823 -0.091 0.000 0.767 245 V HN 0.392 nan 8.190 nan 0.000 0.476 246 S N 0.522 116.165 115.700 -0.095 0.000 2.669 246 S HA 0.577 4.273 4.470 -1.291 0.000 0.270 246 S C 1.467 176.014 174.600 -0.088 0.000 1.225 246 S CA 0.148 58.317 58.200 -0.051 0.000 0.991 246 S CB 1.021 64.201 63.200 -0.033 0.000 0.987 246 S HN 0.572 nan 8.310 nan 0.000 0.552 247 G N 0.468 109.246 108.800 -0.036 0.000 2.470 247 G HA2 -0.106 3.080 3.960 -1.291 0.000 0.220 247 G HA3 -0.106 3.080 3.960 -1.291 0.000 0.220 247 G C 1.168 176.044 174.900 -0.040 0.000 1.121 247 G CA 0.662 45.745 45.100 -0.028 0.000 0.766 247 G HN 0.721 nan 8.290 nan 0.000 0.553 248 S N 0.195 115.862 115.700 -0.055 0.000 2.555 248 S HA 0.264 3.959 4.470 -1.291 0.000 0.230 248 S C 1.742 176.257 174.600 -0.142 0.000 0.978 248 S CA 0.604 58.797 58.200 -0.012 0.000 0.934 248 S CB 0.185 63.472 63.200 0.145 0.000 0.766 248 S HN 0.553 nan 8.310 nan 0.000 0.533 249 A N 0.395 123.019 122.820 -0.328 0.000 2.631 249 A HA 0.331 3.876 4.320 -1.291 0.000 0.294 249 A C 1.274 178.781 177.584 -0.129 0.000 1.156 249 A CA -0.411 51.409 52.037 -0.362 0.000 0.963 249 A CB 0.031 18.578 19.000 -0.755 0.000 1.202 249 A HN 0.304 nan 8.150 nan 0.000 0.523 250 Q N -1.474 118.302 119.800 -0.039 0.000 2.364 250 Q HA -0.122 3.444 4.340 -1.291 0.000 0.207 250 Q C 0.797 176.850 176.000 0.089 0.000 0.970 250 Q CA 1.157 56.970 55.803 0.017 0.000 0.888 250 Q CB -0.068 28.690 28.738 0.034 0.000 0.951 250 Q HN 0.843 nan 8.270 nan 0.000 0.469 251 Y N -0.128 120.155 120.300 -0.028 0.000 2.458 251 Y HA 0.234 4.001 4.550 -1.304 0.000 0.256 251 Y C 0.158 176.054 175.900 -0.006 0.000 1.159 251 Y CA -0.299 57.796 58.100 -0.008 0.000 1.261 251 Y CB 0.731 39.194 38.460 0.004 0.000 1.119 251 Y HN -0.119 nan 8.280 nan 0.000 0.524 252 I N 1.161 121.739 120.570 0.013 0.000 2.312 252 I HA 0.222 3.618 4.170 -1.291 0.000 0.291 252 I C 0.096 176.172 176.117 -0.069 0.000 1.031 252 I CA 0.021 61.310 61.300 -0.019 0.000 1.293 252 I CB 0.952 38.955 38.000 0.004 0.000 1.403 252 I HN -0.061 nan 8.210 nan 0.000 0.484 253 T N 3.609 118.111 114.554 -0.086 0.000 2.956 253 T HA 0.538 4.114 4.350 -1.291 0.000 0.312 253 T C 0.438 175.106 174.700 -0.054 0.000 1.151 253 T CA 0.337 62.393 62.100 -0.072 0.000 1.024 253 T CB 1.518 70.334 68.868 -0.087 0.000 1.140 253 T HN 0.933 nan 8.240 nan 0.000 0.473 254 G N 2.390 111.169 108.800 -0.035 0.000 2.148 254 G HA2 -0.212 2.974 3.960 -1.291 0.000 0.254 254 G HA3 -0.212 2.974 3.960 -1.291 0.000 0.254 254 G C 0.139 175.031 174.900 -0.013 0.000 0.981 254 G CA 0.434 45.521 45.100 -0.023 0.000 0.670 254 G HN 0.966 nan 8.290 nan 0.000 0.528 255 S N -0.188 115.508 115.700 -0.008 0.000 2.541 255 S HA 0.730 4.426 4.470 -1.291 0.000 0.283 255 S C 0.210 174.814 174.600 0.007 0.000 1.196 255 S CA -0.433 57.773 58.200 0.009 0.000 1.062 255 S CB 1.602 64.822 63.200 0.032 0.000 1.009 255 S HN 0.356 nan 8.310 nan 0.000 0.502 256 I N 3.274 123.848 120.570 0.005 0.000 2.382 256 I HA 0.370 3.765 4.170 -1.291 0.000 0.285 256 I C -0.781 175.340 176.117 0.006 0.000 1.007 256 I CA -0.371 60.927 61.300 -0.003 0.000 1.142 256 I CB 1.093 39.081 38.000 -0.021 0.000 1.289 256 I HN 0.448 nan 8.210 nan 0.000 0.453 257 I N 6.837 127.417 120.570 0.016 0.000 2.301 257 I HA 0.212 3.607 4.170 -1.291 0.000 0.292 257 I C 0.378 176.494 176.117 -0.002 0.000 1.046 257 I CA -0.598 60.714 61.300 0.019 0.000 1.282 257 I CB 0.580 38.609 38.000 0.049 0.000 1.409 257 I HN 0.430 nan 8.210 nan 0.000 0.484 258 K N 5.226 125.620 120.400 -0.010 0.000 2.368 258 K HA 0.280 3.826 4.320 -1.291 0.000 0.282 258 K C -0.553 176.035 176.600 -0.021 0.000 1.035 258 K CA -0.121 56.155 56.287 -0.018 0.000 0.973 258 K CB 1.231 33.721 32.500 -0.016 0.000 0.957 258 K HN 0.364 nan 8.250 nan 0.000 0.474 259 V N 4.323 124.222 119.914 -0.026 0.000 2.313 259 V HA 0.045 3.390 4.120 -1.291 0.000 0.262 259 V C -0.240 175.836 176.094 -0.030 0.000 1.011 259 V CA -0.467 61.816 62.300 -0.028 0.000 0.858 259 V CB 0.440 32.247 31.823 -0.027 0.000 1.104 259 V HN 0.884 nan 8.190 nan 0.000 0.456 260 D N 1.332 121.717 120.400 -0.024 0.000 2.539 260 D HA 0.141 4.007 4.640 -1.291 0.000 0.232 260 D C 1.344 177.640 176.300 -0.008 0.000 1.256 260 D CA 0.362 54.350 54.000 -0.019 0.000 0.810 260 D CB 0.641 41.432 40.800 -0.016 0.000 1.090 260 D HN 0.582 nan 8.370 nan 0.000 0.519 261 G N 0.711 109.504 108.800 -0.010 0.000 2.321 261 G HA2 -0.085 3.101 3.960 -1.291 0.000 0.287 261 G HA3 -0.085 3.101 3.960 -1.291 0.000 0.287 261 G C 1.274 176.173 174.900 -0.002 0.000 1.018 261 G CA 0.796 45.893 45.100 -0.006 0.000 0.855 261 G HN 1.436 nan 8.290 nan 0.000 0.507 262 G N -1.939 106.860 108.800 -0.002 0.000 2.159 262 G HA2 -0.180 3.005 3.960 -1.291 0.000 0.256 262 G HA3 -0.180 3.005 3.960 -1.291 0.000 0.256 262 G C 1.167 176.072 174.900 0.008 0.000 0.977 262 G CA 1.005 46.105 45.100 0.000 0.000 0.652 262 G HN 1.576 nan 8.290 nan 0.000 0.531 263 L N 2.093 123.329 121.223 0.021 0.000 2.042 263 L HA 0.010 3.576 4.340 -1.291 0.000 0.210 263 L C 2.904 179.802 176.870 0.048 0.000 1.076 263 L CA 3.353 58.221 54.840 0.046 0.000 0.749 263 L CB -0.697 41.408 42.059 0.077 0.000 0.893 263 L HN 0.814 nan 8.230 nan 0.000 0.432 264 S N -1.443 114.279 115.700 0.037 0.000 2.507 264 S HA -0.106 3.589 4.470 -1.291 0.000 0.235 264 S C 1.780 176.400 174.600 0.033 0.000 0.988 264 S CA 1.031 59.255 58.200 0.039 0.000 0.944 264 S CB -0.819 62.396 63.200 0.025 0.000 0.762 264 S HN 0.535 nan 8.310 nan 0.000 0.526 265 L N 1.264 122.499 121.223 0.020 0.000 2.558 265 L HA 0.250 3.815 4.340 -1.291 0.000 0.225 265 L C -0.049 176.822 176.870 0.002 0.000 1.128 265 L CA -0.120 54.729 54.840 0.015 0.000 0.868 265 L CB -0.077 41.986 42.059 0.006 0.000 1.006 265 L HN 0.185 nan 8.230 nan 0.000 0.454 266 V N 0.565 120.470 119.914 -0.016 0.000 2.385 266 V HA 0.096 3.442 4.120 -1.291 0.000 0.269 266 V C 0.174 176.228 176.094 -0.067 0.000 1.043 266 V CA -0.871 61.373 62.300 -0.093 0.000 0.906 266 V CB 0.399 32.168 31.823 -0.091 0.000 0.995 266 V HN 0.352 nan 8.190 nan 0.000 0.467 267 H N 3.534 122.612 119.070 0.012 0.000 2.660 267 H HA 0.704 4.486 4.556 -1.290 0.000 0.374 267 H C 0.470 175.799 175.328 0.001 0.000 1.291 267 H CA 0.025 56.079 56.048 0.010 0.000 1.437 267 H CB 0.314 30.080 29.762 0.008 0.000 1.509 267 H HN 0.723 nan 8.280 nan 0.000 0.614 268 A N 0.000 122.974 122.820 0.256 0.000 2.254 268 A HA 0.000 3.546 4.320 -1.291 0.000 0.244 268 A CA 0.000 52.128 52.037 0.152 0.000 0.836 268 A CB 0.000 19.054 19.000 0.090 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486