REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3jqc_1_B DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXS DATA SEQUENCE SNLSIVNLCD AMVDQPCMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.543 176.600 -0.095 0.000 1.382 2 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 2 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 3 A N 3.964 126.713 122.820 -0.119 0.000 2.388 3 A HA 0.534 3.138 4.320 -2.860 0.000 0.257 3 A C -2.221 175.230 177.584 -0.220 0.000 1.095 3 A CA -0.896 51.023 52.037 -0.196 0.000 0.791 3 A CB 0.038 18.911 19.000 -0.211 0.000 1.029 3 A HN 0.296 nan 8.150 nan 0.000 0.489 4 P HA 0.404 nan 4.420 nan 0.000 0.272 4 P C -0.552 176.642 177.300 -0.176 0.000 1.240 4 P CA -0.012 62.923 63.100 -0.275 0.000 0.791 4 P CB 1.004 32.418 31.700 -0.477 0.000 0.978 5 A N 0.314 123.131 122.820 -0.005 0.000 2.386 5 A HA 0.753 3.357 4.320 -2.860 0.000 0.311 5 A C -0.975 176.707 177.584 0.163 0.000 1.068 5 A CA -0.626 51.413 52.037 0.004 0.000 0.743 5 A CB 1.509 20.482 19.000 -0.047 0.000 1.258 5 A HN 0.603 nan 8.150 nan 0.000 0.429 6 A N 1.031 123.922 122.820 0.118 0.000 2.414 6 A HA 0.705 3.309 4.320 -2.860 0.000 0.306 6 A C -1.006 176.626 177.584 0.080 0.000 1.054 6 A CA -0.474 51.600 52.037 0.061 0.000 0.724 6 A CB 1.423 20.347 19.000 -0.127 0.000 1.267 6 A HN 1.178 nan 8.150 nan 0.000 0.418 7 V N 2.191 122.153 119.914 0.080 0.000 2.394 7 V HA 0.457 2.861 4.120 -2.860 0.000 0.282 7 V C -0.442 175.674 176.094 0.037 0.000 1.031 7 V CA -0.312 62.042 62.300 0.090 0.000 0.881 7 V CB 1.367 33.253 31.823 0.105 0.000 0.982 7 V HN 0.625 nan 8.190 nan 0.000 0.451 8 V N 4.346 124.298 119.914 0.064 0.000 2.407 8 V HA 0.395 2.799 4.120 -2.860 0.000 0.291 8 V C 0.388 176.551 176.094 0.115 0.000 1.018 8 V CA -0.625 61.705 62.300 0.049 0.000 0.842 8 V CB 1.898 33.741 31.823 0.034 0.000 0.996 8 V HN 0.989 nan 8.190 nan 0.000 0.426 9 T N 0.787 115.392 114.554 0.085 0.000 2.910 9 T HA 0.516 3.150 4.350 -2.860 0.000 0.293 9 T C 1.056 175.914 174.700 0.264 0.000 1.015 9 T CA 0.359 62.560 62.100 0.169 0.000 1.094 9 T CB 1.319 70.143 68.868 -0.074 0.000 0.968 9 T HN 1.941 nan 8.240 nan 0.000 0.521 10 G N 1.184 110.277 108.800 0.487 0.000 2.366 10 G HA2 -0.018 2.226 3.960 -2.860 0.000 0.299 10 G HA3 -0.018 2.226 3.960 -2.860 0.000 0.299 10 G C 0.643 175.635 174.900 0.153 0.000 1.020 10 G CA 0.013 45.267 45.100 0.256 0.000 1.026 10 G HN 1.554 nan 8.290 nan 0.000 0.512 11 A N -0.899 122.011 122.820 0.149 0.000 2.345 11 A HA 0.720 3.324 4.320 -2.860 0.000 0.225 11 A C 2.300 179.917 177.584 0.055 0.000 1.243 11 A CA 1.230 53.322 52.037 0.092 0.000 0.875 11 A CB -0.037 19.022 19.000 0.098 0.000 0.929 11 A HN 1.709 nan 8.150 nan 0.000 0.502 12 A N -0.079 122.774 122.820 0.054 0.000 2.014 12 A HA 0.140 2.745 4.320 -2.860 0.000 0.218 12 A C 1.099 178.680 177.584 -0.006 0.000 1.163 12 A CA 0.941 52.978 52.037 0.000 0.000 0.652 12 A CB 0.078 19.065 19.000 -0.021 0.000 0.808 12 A HN 0.409 nan 8.150 nan 0.000 0.449 13 K N -2.298 118.110 120.400 0.014 0.000 2.480 13 K HA 0.569 3.173 4.320 -2.860 0.000 0.258 13 K C -0.040 176.564 176.600 0.008 0.000 0.990 13 K CA -1.008 55.283 56.287 0.007 0.000 0.857 13 K CB 2.076 34.583 32.500 0.012 0.000 1.384 13 K HN 0.237 nan 8.250 nan 0.000 0.446 14 R N -0.277 120.222 120.500 -0.002 0.000 3.853 14 R HA -0.324 2.300 4.340 -2.860 0.000 0.440 14 R C 1.638 177.932 176.300 -0.010 0.000 0.241 14 R CA 1.817 57.912 56.100 -0.009 0.000 1.395 14 R CB -1.503 28.790 30.300 -0.012 0.000 0.984 14 R HN 0.651 nan 8.270 nan 0.000 0.570 15 I N 0.222 120.782 120.570 -0.016 0.000 2.226 15 I HA -0.185 2.269 4.170 -2.860 0.000 0.245 15 I C 2.523 178.636 176.117 -0.007 0.000 1.100 15 I CA 1.812 63.100 61.300 -0.019 0.000 1.374 15 I CB -0.614 37.366 38.000 -0.032 0.000 1.057 15 I HN 0.749 nan 8.210 nan 0.000 0.413 16 G N 0.545 109.349 108.800 0.006 0.000 2.446 16 G HA2 -0.303 1.941 3.960 -2.860 0.000 0.217 16 G HA3 -0.303 1.941 3.960 -2.860 0.000 0.217 16 G C 1.774 176.683 174.900 0.016 0.000 1.168 16 G CA 0.824 45.936 45.100 0.020 0.000 0.771 16 G HN 0.278 nan 8.290 nan 0.000 0.551 17 R N 0.547 121.054 120.500 0.012 0.000 2.083 17 R HA -0.020 2.604 4.340 -2.860 0.000 0.237 17 R C 2.887 179.186 176.300 -0.001 0.000 1.137 17 R CA 1.581 57.684 56.100 0.004 0.000 0.951 17 R CB -0.437 29.861 30.300 -0.004 0.000 0.851 17 R HN 0.293 nan 8.270 nan 0.000 0.434 18 A N 0.942 123.759 122.820 -0.004 0.000 1.902 18 A HA -0.144 2.460 4.320 -2.860 0.000 0.217 18 A C 2.153 179.735 177.584 -0.004 0.000 1.181 18 A CA 1.436 53.470 52.037 -0.004 0.000 0.623 18 A CB -0.478 18.517 19.000 -0.008 0.000 0.818 18 A HN 0.371 nan 8.150 nan 0.000 0.443 19 I N -0.265 120.299 120.570 -0.010 0.000 2.142 19 I HA -0.292 2.163 4.170 -2.860 0.000 0.240 19 I C 3.012 179.116 176.117 -0.022 0.000 1.078 19 I CA 1.145 62.432 61.300 -0.022 0.000 1.343 19 I CB -0.386 37.595 38.000 -0.031 0.000 1.046 19 I HN 0.351 nan 8.210 nan 0.000 0.405 20 A N 0.385 123.201 122.820 -0.006 0.000 1.883 20 A HA -0.182 2.422 4.320 -2.860 0.000 0.217 20 A C 2.443 180.049 177.584 0.036 0.000 1.186 20 A CA 2.051 54.094 52.037 0.010 0.000 0.624 20 A CB -1.099 17.914 19.000 0.021 0.000 0.822 20 A HN 0.249 nan 8.150 nan 0.000 0.444 21 V N 0.086 120.014 119.914 0.024 0.000 2.287 21 V HA -0.293 2.111 4.120 -2.860 0.000 0.248 21 V C 2.511 178.651 176.094 0.077 0.000 1.053 21 V CA 2.439 64.765 62.300 0.043 0.000 1.027 21 V CB -0.652 31.180 31.823 0.015 0.000 0.646 21 V HN 0.539 nan 8.190 nan 0.000 0.447 22 K N -0.510 119.916 120.400 0.042 0.000 2.097 22 K HA -0.069 2.535 4.320 -2.860 0.000 0.205 22 K C 2.138 178.768 176.600 0.049 0.000 1.050 22 K CA 1.181 57.493 56.287 0.041 0.000 0.938 22 K CB -0.266 32.245 32.500 0.018 0.000 0.718 22 K HN 0.360 nan 8.250 nan 0.000 0.442 23 L N 0.232 121.462 121.223 0.012 0.000 2.017 23 L HA -0.242 2.382 4.340 -2.860 0.000 0.208 23 L C 2.731 179.695 176.870 0.156 0.000 1.073 23 L CA 1.320 56.149 54.840 -0.018 0.000 0.745 23 L CB -0.635 41.295 42.059 -0.215 0.000 0.894 23 L HN 0.388 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 -0.193 2.647 4.556 -2.860 0.000 0.299 24 H C 2.176 177.533 175.328 0.047 0.000 1.092 24 H CA 1.949 58.026 56.048 0.049 0.000 1.302 24 H CB 0.196 29.968 29.762 0.017 0.000 1.373 24 H HN 0.442 nan 8.280 nan 0.000 0.497 25 Q N -0.584 119.288 119.800 0.121 0.000 2.226 25 Q HA -0.080 2.544 4.340 -2.860 0.000 0.204 25 Q C 1.984 177.996 176.000 0.020 0.000 0.975 25 Q CA 1.705 57.544 55.803 0.060 0.000 0.866 25 Q CB 0.184 28.967 28.738 0.075 0.000 0.915 25 Q HN 0.377 nan 8.270 nan 0.000 0.440 26 T N -1.334 113.257 114.554 0.061 0.000 3.085 26 T HA 0.076 2.710 4.350 -2.860 0.000 0.263 26 T C 1.117 175.820 174.700 0.006 0.000 1.127 26 T CA 0.944 63.091 62.100 0.078 0.000 1.103 26 T CB 0.258 69.238 68.868 0.187 0.000 0.921 26 T HN 0.590 nan 8.240 nan 0.000 0.510 27 G N -0.017 108.747 108.800 -0.060 0.000 2.205 27 G HA2 -0.170 2.074 3.960 -2.860 0.000 0.180 27 G HA3 -0.170 2.074 3.960 -2.860 0.000 0.180 27 G C -0.131 174.613 174.900 -0.260 0.000 1.004 27 G CA -0.778 44.206 45.100 -0.194 0.000 0.670 27 G HN 0.461 nan 8.290 nan 0.000 0.496 28 Y N 1.351 121.533 120.300 -0.196 0.000 2.336 28 Y HA 0.584 3.416 4.550 -2.864 0.000 0.331 28 Y C 1.476 177.217 175.900 -0.265 0.000 1.211 28 Y CA -0.068 57.917 58.100 -0.193 0.000 1.346 28 Y CB 0.553 38.942 38.460 -0.118 0.000 1.271 28 Y HN 0.114 nan 8.280 nan 0.000 0.538 29 R N 1.640 121.999 120.500 -0.235 0.000 2.459 29 R HA 0.576 3.200 4.340 -2.860 0.000 0.281 29 R C -1.065 174.994 176.300 -0.402 0.000 1.050 29 R CA -0.823 54.968 56.100 -0.514 0.000 1.055 29 R CB 0.945 30.511 30.300 -1.223 0.000 1.045 29 R HN 0.517 nan 8.270 nan 0.000 0.495 30 V N -0.739 119.054 119.914 -0.202 0.000 2.656 30 V HA 0.533 2.937 4.120 -2.860 0.000 0.307 30 V C -0.377 175.886 176.094 0.281 0.000 1.051 30 V CA -1.000 61.336 62.300 0.061 0.000 0.893 30 V CB 2.054 33.936 31.823 0.098 0.000 0.999 30 V HN 0.395 nan 8.190 nan 0.000 0.426 31 V N 5.649 125.740 119.914 0.296 0.000 2.383 31 V HA 0.439 2.844 4.120 -2.860 0.000 0.275 31 V C 0.153 176.369 176.094 0.204 0.000 1.036 31 V CA -0.178 62.292 62.300 0.284 0.000 0.889 31 V CB 1.163 33.136 31.823 0.251 0.000 0.985 31 V HN 0.798 nan 8.190 nan 0.000 0.459 32 I N 5.773 126.460 120.570 0.196 0.000 2.282 32 I HA 0.239 2.693 4.170 -2.860 0.000 0.290 32 I C 0.538 176.807 176.117 0.253 0.000 1.090 32 I CA -0.144 61.264 61.300 0.180 0.000 1.231 32 I CB 0.082 38.154 38.000 0.120 0.000 1.434 32 I HN 0.668 nan 8.210 nan 0.000 0.487 33 H N 7.970 127.138 119.070 0.163 0.000 2.562 33 H HA 0.299 3.139 4.556 -2.860 0.000 0.352 33 H C -1.412 174.059 175.328 0.239 0.000 1.125 33 H CA -0.006 56.133 56.048 0.152 0.000 1.379 33 H CB 1.095 30.900 29.762 0.071 0.000 1.464 33 H HN 0.578 nan 8.280 nan 0.000 0.563 34 Y N 1.767 121.558 120.300 -0.847 0.000 2.655 34 Y HA 0.268 3.101 4.550 -2.861 0.000 0.336 34 Y C 0.090 175.682 175.900 -0.513 0.000 1.154 34 Y CA -0.918 56.850 58.100 -0.552 0.000 1.055 34 Y CB 1.208 39.550 38.460 -0.197 0.000 1.295 34 Y HN 0.691 nan 8.280 nan 0.000 0.465 35 H N -0.093 118.852 119.070 -0.209 0.000 2.302 35 H HA 0.273 3.113 4.556 -2.860 0.000 0.252 35 H C 0.116 175.467 175.328 0.039 0.000 1.017 35 H CA 0.359 56.324 56.048 -0.139 0.000 1.404 35 H CB 0.627 30.392 29.762 0.006 0.000 1.394 35 H HN 0.724 nan 8.280 nan 0.000 0.560 36 N N 0.511 119.146 118.700 -0.108 0.000 2.388 36 N HA 0.022 3.046 4.740 -2.860 0.000 0.176 36 N C 0.103 175.644 175.510 0.051 0.000 1.062 36 N CA 0.265 53.238 53.050 -0.128 0.000 0.895 36 N CB 0.630 38.999 38.487 -0.197 0.000 1.018 36 N HN 0.050 nan 8.380 nan 0.000 0.456 37 S N 1.266 117.037 115.700 0.119 0.000 3.983 37 S HA 0.328 3.082 4.470 -2.860 0.000 0.194 37 S C 1.330 175.806 174.600 -0.207 0.000 1.464 37 S CA -0.382 57.816 58.200 -0.004 0.000 1.021 37 S CB 0.357 63.555 63.200 -0.003 0.000 1.424 37 S HN 0.304 nan 8.310 nan 0.000 0.473 38 A N 1.862 124.564 122.820 -0.196 0.000 1.873 38 A HA -0.136 2.468 4.320 -2.860 0.000 0.215 38 A C 2.072 179.426 177.584 -0.385 0.000 1.186 38 A CA 1.365 53.125 52.037 -0.463 0.000 0.616 38 A CB -0.410 18.550 19.000 -0.067 0.000 0.823 38 A HN 0.644 nan 8.150 nan 0.000 0.442 39 E N -0.059 120.023 120.200 -0.198 0.000 2.058 39 E HA -0.161 2.473 4.350 -2.860 0.000 0.194 39 E C 2.149 178.655 176.600 -0.157 0.000 0.997 39 E CA 1.207 57.520 56.400 -0.144 0.000 0.801 39 E CB -0.285 29.363 29.700 -0.086 0.000 0.746 39 E HN 0.510 nan 8.360 nan 0.000 0.450 40 A N 1.210 123.937 122.820 -0.156 0.000 1.902 40 A HA -0.117 2.487 4.320 -2.860 0.000 0.217 40 A C 2.409 179.892 177.584 -0.169 0.000 1.181 40 A CA 1.982 53.942 52.037 -0.129 0.000 0.623 40 A CB -0.842 18.103 19.000 -0.092 0.000 0.818 40 A HN 0.439 nan 8.150 nan 0.000 0.443 41 A N -0.653 121.991 122.820 -0.293 0.000 1.877 41 A HA 0.003 2.607 4.320 -2.860 0.000 0.216 41 A C 2.241 179.682 177.584 -0.237 0.000 1.186 41 A CA 1.809 53.653 52.037 -0.321 0.000 0.620 41 A CB -0.959 17.619 19.000 -0.703 0.000 0.822 41 A HN 0.397 nan 8.150 nan 0.000 0.443 42 V N 1.088 120.840 119.914 -0.269 0.000 2.343 42 V HA -0.241 2.163 4.120 -2.860 0.000 0.247 42 V C 2.989 179.024 176.094 -0.099 0.000 1.051 42 V CA 2.376 64.585 62.300 -0.152 0.000 1.036 42 V CB -0.911 30.829 31.823 -0.138 0.000 0.654 42 V HN 0.799 nan 8.190 nan 0.000 0.451 43 S N -0.102 115.536 115.700 -0.102 0.000 2.382 43 S HA -0.162 2.592 4.470 -2.860 0.000 0.228 43 S C 2.042 176.601 174.600 -0.067 0.000 1.027 43 S CA 1.371 59.528 58.200 -0.072 0.000 0.991 43 S CB -0.595 62.566 63.200 -0.066 0.000 0.823 43 S HN 0.480 nan 8.310 nan 0.000 0.469 44 L N 1.456 122.633 121.223 -0.077 0.000 1.994 44 L HA -0.120 2.505 4.340 -2.860 0.000 0.208 44 L C 3.002 179.826 176.870 -0.077 0.000 1.071 44 L CA 1.811 56.608 54.840 -0.071 0.000 0.745 44 L CB -1.089 40.932 42.059 -0.064 0.000 0.892 44 L HN 0.473 nan 8.230 nan 0.000 0.431 45 A N -0.397 122.387 122.820 -0.060 0.000 1.908 45 A HA -0.334 2.270 4.320 -2.860 0.000 0.218 45 A C 1.893 179.452 177.584 -0.041 0.000 1.181 45 A CA 2.226 54.240 52.037 -0.038 0.000 0.627 45 A CB -0.822 18.177 19.000 -0.000 0.000 0.818 45 A HN 0.591 nan 8.150 nan 0.000 0.445 46 D N -0.647 119.729 120.400 -0.040 0.000 2.104 46 D HA -0.209 2.715 4.640 -2.860 0.000 0.194 46 D C 1.983 178.260 176.300 -0.039 0.000 0.994 46 D CA 1.626 55.608 54.000 -0.030 0.000 0.830 46 D CB -0.252 40.530 40.800 -0.030 0.000 0.959 46 D HN 0.633 nan 8.370 nan 0.000 0.452 47 E N -0.307 119.860 120.200 -0.055 0.000 2.085 47 E HA -0.177 2.457 4.350 -2.860 0.000 0.194 47 E C 2.304 178.849 176.600 -0.091 0.000 0.994 47 E CA 0.853 57.218 56.400 -0.059 0.000 0.801 47 E CB -0.151 29.512 29.700 -0.061 0.000 0.743 47 E HN 0.369 nan 8.360 nan 0.000 0.453 48 L N 0.771 121.892 121.223 -0.171 0.000 2.109 48 L HA -0.130 2.494 4.340 -2.860 0.000 0.207 48 L C 2.343 179.123 176.870 -0.150 0.000 1.086 48 L CA 0.723 55.342 54.840 -0.370 0.000 0.760 48 L CB -0.536 41.133 42.059 -0.651 0.000 0.910 48 L HN 0.152 nan 8.230 nan 0.000 0.437 49 N N 0.545 119.216 118.700 -0.048 0.000 2.244 49 N HA -0.137 2.887 4.740 -2.860 0.000 0.183 49 N C 1.735 177.269 175.510 0.040 0.000 1.016 49 N CA 1.051 54.123 53.050 0.037 0.000 0.866 49 N CB -0.030 38.482 38.487 0.042 0.000 0.980 49 N HN 0.365 nan 8.380 nan 0.000 0.430 50 K N 0.648 121.057 120.400 0.015 0.000 2.148 50 K HA -0.128 2.476 4.320 -2.860 0.000 0.204 50 K C 1.766 178.388 176.600 0.036 0.000 1.050 50 K CA 0.827 57.126 56.287 0.020 0.000 0.942 50 K CB 0.080 32.583 32.500 0.005 0.000 0.724 50 K HN 0.042 nan 8.250 nan 0.000 0.446 51 E N 0.924 121.155 120.200 0.052 0.000 2.028 51 E HA -0.043 2.591 4.350 -2.860 0.000 0.191 51 E C -0.109 176.557 176.600 0.111 0.000 0.988 51 E CA 1.290 57.746 56.400 0.094 0.000 0.799 51 E CB 0.372 30.166 29.700 0.156 0.000 0.755 51 E HN 0.026 nan 8.360 nan 0.000 0.447 52 R N -0.064 120.530 120.500 0.156 0.000 2.514 52 R HA 0.371 2.995 4.340 -2.860 0.000 0.296 52 R C -0.982 175.386 176.300 0.114 0.000 1.012 52 R CA -0.473 55.696 56.100 0.113 0.000 0.897 52 R CB 2.027 32.375 30.300 0.079 0.000 1.184 52 R HN -0.068 nan 8.270 nan 0.000 0.440 53 S N 2.869 118.615 115.700 0.077 0.000 2.563 53 S HA -0.050 2.705 4.470 -2.860 0.000 0.294 53 S C 0.573 175.234 174.600 0.102 0.000 1.279 53 S CA 0.221 58.466 58.200 0.076 0.000 1.069 53 S CB 0.008 63.241 63.200 0.054 0.000 0.828 53 S HN 0.664 nan 8.310 nan 0.000 0.497 54 N N 1.256 120.028 118.700 0.120 0.000 2.705 54 N HA -0.152 2.872 4.740 -2.860 0.000 0.255 54 N C 0.665 176.340 175.510 0.275 0.000 1.008 54 N CA 1.234 54.388 53.050 0.174 0.000 0.742 54 N CB -1.311 37.260 38.487 0.140 0.000 0.906 54 N HN 0.885 nan 8.380 nan 0.000 0.541 55 T N -4.353 110.350 114.554 0.249 0.000 3.040 55 T HA 0.575 3.209 4.350 -2.860 0.000 0.266 55 T C 0.385 175.217 174.700 0.219 0.000 1.005 55 T CA 0.394 62.606 62.100 0.187 0.000 0.906 55 T CB 0.847 69.836 68.868 0.201 0.000 1.082 55 T HN 0.459 nan 8.240 nan 0.000 0.531 56 A N 1.321 124.327 122.820 0.311 0.000 2.422 56 A HA 0.813 3.417 4.320 -2.860 0.000 0.302 56 A C -0.600 177.165 177.584 0.300 0.000 1.041 56 A CA -0.752 51.462 52.037 0.295 0.000 0.708 56 A CB 1.845 20.899 19.000 0.089 0.000 1.257 56 A HN 0.923 nan 8.150 nan 0.000 0.414 57 V N -0.323 119.781 119.914 0.317 0.000 3.040 57 V HA 0.911 3.315 4.120 -2.860 0.000 0.312 57 V C -0.580 175.608 176.094 0.158 0.000 1.115 57 V CA -0.853 61.544 62.300 0.161 0.000 0.998 57 V CB 1.381 33.224 31.823 0.034 0.000 1.042 57 V HN 0.812 nan 8.190 nan 0.000 0.433 58 V N 1.432 121.427 119.914 0.135 0.000 2.630 58 V HA 0.677 3.081 4.120 -2.860 0.000 0.305 58 V C -0.410 175.810 176.094 0.209 0.000 1.046 58 V CA -0.109 62.311 62.300 0.200 0.000 0.934 58 V CB 1.657 33.586 31.823 0.177 0.000 1.003 58 V HN 1.268 nan 8.190 nan 0.000 0.451 59 C N 5.678 125.119 119.300 0.235 0.000 2.620 59 C HA 0.414 3.158 4.460 -2.860 0.000 0.356 59 C C -0.614 174.301 174.990 -0.125 0.000 1.082 59 C CA -0.725 58.355 59.018 0.104 0.000 1.293 59 C CB 1.006 28.826 27.740 0.133 0.000 1.836 59 C HN 0.898 nan 8.230 nan 0.000 0.453 60 Q N 3.376 122.977 119.800 -0.331 0.000 2.256 60 Q HA 0.717 3.341 4.340 -2.860 0.000 0.254 60 Q C -0.606 175.275 176.000 -0.198 0.000 0.916 60 Q CA 0.217 55.608 55.803 -0.688 0.000 0.932 60 Q CB 1.753 30.044 28.738 -0.744 0.000 1.207 60 Q HN 1.023 nan 8.270 nan 0.000 0.426 61 A N 3.759 126.536 122.820 -0.073 0.000 2.540 61 A HA 0.300 2.904 4.320 -2.860 0.000 0.297 61 A C -1.455 176.232 177.584 0.171 0.000 1.056 61 A CA -0.799 51.308 52.037 0.116 0.000 0.700 61 A CB 1.334 20.422 19.000 0.146 0.000 1.280 61 A HN 0.692 nan 8.150 nan 0.000 0.398 62 D N 1.743 122.175 120.400 0.053 0.000 2.348 62 D HA 0.391 3.315 4.640 -2.860 0.000 0.253 62 D C 0.354 176.588 176.300 -0.110 0.000 1.161 62 D CA 0.038 53.933 54.000 -0.175 0.000 0.876 62 D CB 0.732 41.479 40.800 -0.088 0.000 1.160 62 D HN 0.383 nan 8.370 nan 0.000 0.459 63 L N 2.870 124.002 121.223 -0.151 0.000 2.700 63 L HA 0.149 2.773 4.340 -2.860 0.000 0.234 63 L C 0.707 177.543 176.870 -0.056 0.000 1.156 63 L CA -0.186 54.607 54.840 -0.078 0.000 0.946 63 L CB 0.068 42.087 42.059 -0.067 0.000 1.216 63 L HN 0.295 nan 8.230 nan 0.000 0.493 64 T N 0.946 115.457 114.554 -0.071 0.000 2.946 64 T HA -0.080 2.554 4.350 -2.860 0.000 0.311 64 T C 0.547 175.245 174.700 -0.005 0.000 1.063 64 T CA 0.120 62.208 62.100 -0.022 0.000 1.139 64 T CB 0.366 69.227 68.868 -0.011 0.000 0.994 64 T HN 0.264 nan 8.240 nan 0.000 0.547 65 N N 1.808 120.513 118.700 0.009 0.000 2.458 65 N HA 0.146 3.170 4.740 -2.860 0.000 0.258 65 N C -0.216 175.302 175.510 0.013 0.000 1.219 65 N CA 0.097 53.155 53.050 0.012 0.000 0.902 65 N CB 0.342 38.837 38.487 0.012 0.000 1.076 65 N HN 0.795 nan 8.380 nan 0.000 0.455 66 S N 2.406 118.114 115.700 0.014 0.000 2.655 66 S HA 0.197 2.951 4.470 -2.860 0.000 0.266 66 S C 0.023 174.633 174.600 0.016 0.000 1.149 66 S CA -0.894 57.314 58.200 0.014 0.000 0.818 66 S CB 0.712 63.920 63.200 0.014 0.000 1.130 66 S HN 0.549 nan 8.310 nan 0.000 0.476 67 N N 0.504 119.213 118.700 0.014 0.000 2.512 67 N HA -0.004 3.020 4.740 -2.860 0.000 0.183 67 N C 1.627 177.146 175.510 0.015 0.000 1.073 67 N CA 1.319 54.378 53.050 0.015 0.000 0.911 67 N CB -0.312 38.182 38.487 0.012 0.000 0.964 67 N HN 0.793 nan 8.380 nan 0.000 0.447 68 V N -2.290 117.632 119.914 0.014 0.000 3.647 68 V HA 0.198 2.603 4.120 -2.860 0.000 0.279 68 V C 1.812 177.912 176.094 0.011 0.000 1.314 68 V CA 0.223 62.531 62.300 0.012 0.000 1.125 68 V CB -0.454 31.375 31.823 0.011 0.000 0.907 68 V HN 0.112 nan 8.190 nan 0.000 0.434 69 L N 0.597 121.829 121.223 0.014 0.000 2.046 69 L HA 0.003 2.627 4.340 -2.860 0.000 0.208 69 L C 0.114 176.992 176.870 0.013 0.000 1.077 69 L CA 2.225 57.072 54.840 0.012 0.000 0.747 69 L CB -1.152 40.918 42.059 0.018 0.000 0.896 69 L HN 0.359 nan 8.230 nan 0.000 0.432 70 P HA -0.179 nan 4.420 nan 0.000 0.216 70 P C 1.430 178.730 177.300 -0.000 0.000 1.153 70 P CA 1.922 65.031 63.100 0.015 0.000 0.858 70 P CB -0.046 31.669 31.700 0.025 0.000 0.789 71 A N -0.855 121.967 122.820 0.002 0.000 1.898 71 A HA -0.159 2.445 4.320 -2.860 0.000 0.216 71 A C 2.370 179.953 177.584 -0.001 0.000 1.181 71 A CA 2.072 54.108 52.037 -0.002 0.000 0.620 71 A CB -1.532 17.469 19.000 0.001 0.000 0.819 71 A HN 0.105 nan 8.150 nan 0.000 0.442 72 S N -0.817 114.883 115.700 0.000 0.000 2.370 72 S HA -0.216 2.538 4.470 -2.860 0.000 0.226 72 S C 1.947 176.542 174.600 -0.008 0.000 1.033 72 S CA 1.566 59.766 58.200 0.000 0.000 1.011 72 S CB -0.671 62.528 63.200 -0.001 0.000 0.852 72 S HN 0.728 nan 8.310 nan 0.000 0.457 73 C N 1.159 120.448 119.300 -0.018 0.000 2.466 73 C HA 0.010 2.754 4.460 -2.860 0.000 0.278 73 C C 2.664 177.648 174.990 -0.010 0.000 1.288 73 C CA 0.354 59.355 59.018 -0.028 0.000 1.722 73 C CB -1.157 26.561 27.740 -0.036 0.000 2.017 73 C HN 0.676 nan 8.230 nan 0.000 0.488 74 E N 1.079 121.272 120.200 -0.011 0.000 2.085 74 E HA -0.282 2.352 4.350 -2.860 0.000 0.194 74 E C 2.022 178.629 176.600 0.013 0.000 0.994 74 E CA 1.561 57.957 56.400 -0.007 0.000 0.801 74 E CB -0.101 29.587 29.700 -0.021 0.000 0.743 74 E HN 0.569 nan 8.360 nan 0.000 0.453 75 E N 0.646 120.854 120.200 0.013 0.000 2.150 75 E HA -0.137 2.497 4.350 -2.860 0.000 0.193 75 E C 1.855 178.482 176.600 0.045 0.000 0.985 75 E CA 0.983 57.398 56.400 0.024 0.000 0.814 75 E CB -0.228 29.482 29.700 0.017 0.000 0.752 75 E HN 0.393 nan 8.360 nan 0.000 0.466 76 I N 0.227 120.822 120.570 0.041 0.000 2.179 76 I HA -0.258 2.196 4.170 -2.860 0.000 0.242 76 I C 1.899 178.074 176.117 0.096 0.000 1.088 76 I CA 0.664 61.999 61.300 0.059 0.000 1.357 76 I CB -0.263 37.742 38.000 0.008 0.000 1.051 76 I HN 0.186 nan 8.210 nan 0.000 0.409 77 I N 0.806 121.442 120.570 0.110 0.000 2.179 77 I HA -0.270 2.184 4.170 -2.860 0.000 0.242 77 I C 2.201 178.476 176.117 0.263 0.000 1.088 77 I CA 1.567 62.984 61.300 0.195 0.000 1.357 77 I CB -1.702 36.416 38.000 0.197 0.000 1.051 77 I HN 0.308 nan 8.210 nan 0.000 0.409 78 N N 0.879 119.680 118.700 0.168 0.000 2.149 78 N HA -0.139 2.885 4.740 -2.860 0.000 0.188 78 N C 2.016 177.614 175.510 0.148 0.000 1.019 78 N CA 1.333 54.475 53.050 0.154 0.000 0.857 78 N CB -0.333 38.184 38.487 0.051 0.000 0.997 78 N HN 0.231 nan 8.380 nan 0.000 0.426 79 S N -0.279 115.480 115.700 0.098 0.000 2.399 79 S HA -0.118 2.636 4.470 -2.860 0.000 0.231 79 S C 2.205 176.809 174.600 0.006 0.000 1.022 79 S CA 0.645 58.871 58.200 0.043 0.000 0.983 79 S CB -0.420 62.809 63.200 0.047 0.000 0.803 79 S HN 0.526 nan 8.310 nan 0.000 0.480 80 C N 0.681 120.027 119.300 0.077 0.000 2.446 80 C HA -0.009 2.735 4.460 -2.860 0.000 0.277 80 C C 2.214 177.178 174.990 -0.044 0.000 1.275 80 C CA 0.450 59.501 59.018 0.056 0.000 1.727 80 C CB -1.594 26.192 27.740 0.078 0.000 2.010 80 C HN 0.591 nan 8.230 nan 0.000 0.486 81 F N 0.817 120.781 119.950 0.023 0.000 2.146 81 F HA -0.021 2.791 4.527 -2.859 0.000 0.298 81 F C 2.647 178.421 175.800 -0.042 0.000 1.096 81 F CA 1.860 59.862 58.000 0.003 0.000 1.275 81 F CB -0.596 38.395 39.000 -0.014 0.000 1.008 81 F HN 0.168 nan 8.300 nan 0.000 0.480 82 R N 0.548 121.109 120.500 0.102 0.000 2.083 82 R HA -0.185 2.439 4.340 -2.860 0.000 0.237 82 R C 2.246 178.473 176.300 -0.122 0.000 1.137 82 R CA 1.543 57.640 56.100 -0.004 0.000 0.951 82 R CB -0.478 29.810 30.300 -0.019 0.000 0.851 82 R HN 0.288 nan 8.270 nan 0.000 0.434 83 A N -0.394 122.238 122.820 -0.312 0.000 1.874 83 A HA -0.016 2.589 4.320 -2.860 0.000 0.214 83 A C 1.487 178.694 177.584 -0.629 0.000 1.189 83 A CA 0.970 52.601 52.037 -0.677 0.000 0.615 83 A CB -0.138 18.060 19.000 -1.337 0.000 0.830 83 A HN 0.429 nan 8.150 nan 0.000 0.443 84 F N -2.118 117.830 119.950 -0.003 0.000 2.746 84 F HA 0.399 3.212 4.527 -2.857 0.000 0.320 84 F C 1.690 177.463 175.800 -0.045 0.000 1.097 84 F CA 0.324 58.307 58.000 -0.028 0.000 1.195 84 F CB 0.690 39.662 39.000 -0.046 0.000 1.056 84 F HN 0.357 nan 8.300 nan 0.000 0.562 85 G N 2.010 110.862 108.800 0.088 0.000 2.184 85 G HA2 -0.298 1.947 3.960 -2.860 0.000 0.264 85 G HA3 -0.298 1.947 3.960 -2.860 0.000 0.264 85 G C 0.215 175.150 174.900 0.058 0.000 0.975 85 G CA 0.455 45.623 45.100 0.112 0.000 0.642 85 G HN 0.541 nan 8.290 nan 0.000 0.536 86 R N -2.292 118.070 120.500 -0.230 0.000 2.712 86 R HA 0.673 3.297 4.340 -2.860 0.000 0.272 86 R C -1.544 174.254 176.300 -0.836 0.000 1.032 86 R CA -0.437 55.355 56.100 -0.514 0.000 0.874 86 R CB 0.952 31.161 30.300 -0.151 0.000 1.256 86 R HN 0.691 nan 8.270 nan 0.000 0.468 87 C N 1.690 120.498 119.300 -0.821 0.000 2.679 87 C HA 0.395 3.140 4.460 -2.860 0.000 0.354 87 C C -0.297 174.648 174.990 -0.074 0.000 1.067 87 C CA -0.322 58.458 59.018 -0.397 0.000 1.317 87 C CB 0.428 27.912 27.740 -0.427 0.000 1.843 87 C HN 1.029 nan 8.230 nan 0.000 0.459 88 D N 2.032 122.504 120.400 0.121 0.000 2.323 88 D HA 0.190 3.114 4.640 -2.860 0.000 0.218 88 D C 0.069 176.615 176.300 0.409 0.000 0.973 88 D CA 0.796 54.940 54.000 0.240 0.000 0.890 88 D CB 0.511 41.427 40.800 0.193 0.000 1.011 88 D HN 0.380 nan 8.370 nan 0.000 0.499 89 V N 1.267 121.368 119.914 0.311 0.000 2.709 89 V HA 0.419 2.823 4.120 -2.860 0.000 0.308 89 V C -1.397 174.689 176.094 -0.013 0.000 1.062 89 V CA -0.983 61.363 62.300 0.075 0.000 0.901 89 V CB 2.523 34.296 31.823 -0.084 0.000 1.003 89 V HN -0.029 nan 8.190 nan 0.000 0.425 90 L N 6.088 127.138 121.223 -0.288 0.000 2.349 90 L HA 0.765 3.389 4.340 -2.860 0.000 0.278 90 L C -0.834 175.904 176.870 -0.220 0.000 0.996 90 L CA -0.113 54.569 54.840 -0.262 0.000 0.825 90 L CB 1.884 43.660 42.059 -0.472 0.000 1.243 90 L HN 0.423 nan 8.230 nan 0.000 0.412 91 V N 5.132 124.967 119.914 -0.132 0.000 2.334 91 V HA 0.443 2.847 4.120 -2.860 0.000 0.281 91 V C -0.188 175.859 176.094 -0.077 0.000 1.016 91 V CA -0.709 61.526 62.300 -0.108 0.000 0.832 91 V CB 1.179 32.949 31.823 -0.088 0.000 0.999 91 V HN 0.707 nan 8.190 nan 0.000 0.439 92 N N 3.989 122.639 118.700 -0.083 0.000 2.555 92 N HA 0.111 3.135 4.740 -2.860 0.000 0.244 92 N C 0.714 176.203 175.510 -0.034 0.000 1.114 92 N CA 0.140 53.154 53.050 -0.060 0.000 0.963 92 N CB 0.826 39.273 38.487 -0.065 0.000 1.276 92 N HN 0.779 nan 8.380 nan 0.000 0.510 93 N N 1.284 119.978 118.700 -0.009 0.000 2.510 93 N HA 0.072 3.097 4.740 -2.860 0.000 0.186 93 N C 0.239 175.775 175.510 0.043 0.000 1.051 93 N CA -0.153 52.904 53.050 0.011 0.000 0.877 93 N CB 0.257 38.754 38.487 0.018 0.000 1.183 93 N HN 0.381 nan 8.380 nan 0.000 0.443 94 A N 0.255 123.117 122.820 0.069 0.000 2.565 94 A HA 0.385 2.989 4.320 -2.860 0.000 0.237 94 A C 0.016 177.657 177.584 0.095 0.000 1.053 94 A CA 0.529 52.633 52.037 0.113 0.000 0.755 94 A CB -0.143 18.952 19.000 0.157 0.000 0.980 94 A HN 0.301 nan 8.150 nan 0.000 0.506 95 S N 0.900 116.676 115.700 0.126 0.000 2.582 95 S HA 0.559 3.313 4.470 -2.860 0.000 0.287 95 S C -0.540 174.185 174.600 0.207 0.000 1.146 95 S CA 0.034 58.327 58.200 0.154 0.000 0.941 95 S CB 0.660 63.955 63.200 0.159 0.000 1.115 95 S HN 2.053 nan 8.310 nan 0.000 0.458 96 A N 3.659 126.611 122.820 0.220 0.000 2.354 96 A HA 0.789 3.393 4.320 -2.860 0.000 0.269 96 A C -0.710 177.068 177.584 0.324 0.000 1.109 96 A CA -0.329 51.870 52.037 0.268 0.000 0.800 96 A CB 0.090 19.232 19.000 0.237 0.000 1.045 96 A HN 1.363 nan 8.150 nan 0.000 0.489 97 F N 3.805 123.831 119.950 0.126 0.000 2.831 97 F HA 0.575 3.388 4.527 -2.857 0.000 0.346 97 F C -1.380 174.525 175.800 0.175 0.000 1.224 97 F CA -0.550 57.451 58.000 0.002 0.000 1.048 97 F CB 1.030 39.947 39.000 -0.140 0.000 1.339 97 F HN 0.743 nan 8.300 nan 0.000 0.514 98 Y N 3.921 124.028 120.300 -0.322 0.000 2.641 98 Y HA 0.726 3.561 4.550 -2.859 0.000 0.333 98 Y C -3.255 172.121 175.900 -0.874 0.000 1.174 98 Y CA -2.994 54.824 58.100 -0.470 0.000 1.057 98 Y CB 0.597 38.918 38.460 -0.232 0.000 1.322 98 Y HN 0.228 nan 8.280 nan 0.000 0.457 99 P HA 0.214 nan 4.420 nan 0.000 0.275 99 P C -0.433 176.606 177.300 -0.434 0.000 1.227 99 P CA -0.110 62.257 63.100 -1.222 0.000 0.781 99 P CB 1.228 32.412 31.700 -0.860 0.000 0.906 100 T N -0.561 113.776 114.554 -0.361 0.000 3.317 100 T HA 0.420 3.054 4.350 -2.860 0.000 0.361 100 T C -2.732 171.909 174.700 -0.099 0.000 1.499 100 T CA -2.338 59.679 62.100 -0.138 0.000 1.529 100 T CB -0.128 68.682 68.868 -0.097 0.000 0.997 100 T HN 0.100 nan 8.240 nan 0.000 0.624 101 P HA 0.211 nan 4.420 nan 0.000 0.266 101 P C 0.922 178.209 177.300 -0.022 0.000 1.195 101 P CA -0.454 62.618 63.100 -0.046 0.000 0.768 101 P CB 0.790 32.467 31.700 -0.038 0.000 0.838 102 L N 1.975 123.193 121.223 -0.008 0.000 2.156 102 L HA -0.032 2.592 4.340 -2.860 0.000 0.208 102 L C 1.211 178.080 176.870 -0.002 0.000 1.095 102 L CA 0.927 55.765 54.840 -0.002 0.000 0.770 102 L CB -0.310 41.752 42.059 0.005 0.000 0.914 102 L HN 0.278 nan 8.230 nan 0.000 0.439 114 K N 2.582 122.948 120.400 -0.057 0.000 2.298 114 K HA 0.460 3.064 4.320 -2.860 0.000 0.280 114 K C 0.722 177.319 176.600 -0.005 0.000 1.032 114 K CA 0.193 56.459 56.287 -0.034 0.000 0.958 114 K CB 1.129 33.598 32.500 -0.051 0.000 0.978 114 K HN 0.324 nan 8.250 nan 0.000 0.472 115 T N -1.126 113.431 114.554 0.006 0.000 2.856 115 T HA -0.014 2.620 4.350 -2.860 0.000 0.306 115 T C 1.273 175.989 174.700 0.026 0.000 1.062 115 T CA -0.789 61.319 62.100 0.012 0.000 1.083 115 T CB 1.189 70.064 68.868 0.011 0.000 0.984 115 T HN 0.301 nan 8.240 nan 0.000 0.542 116 V N 1.845 121.772 119.914 0.022 0.000 2.490 116 V HA -0.141 2.263 4.120 -2.860 0.000 0.250 116 V C 2.795 178.907 176.094 0.030 0.000 1.061 116 V CA 2.361 64.677 62.300 0.027 0.000 1.064 116 V CB -0.969 30.862 31.823 0.015 0.000 0.670 116 V HN 1.024 nan 8.190 nan 0.000 0.461 117 E N -0.860 119.354 120.200 0.024 0.000 2.150 117 E HA -0.206 2.428 4.350 -2.860 0.000 0.193 117 E C 1.985 178.605 176.600 0.035 0.000 0.985 117 E CA 1.908 58.321 56.400 0.023 0.000 0.814 117 E CB -1.042 28.667 29.700 0.016 0.000 0.752 117 E HN 0.586 nan 8.360 nan 0.000 0.466 118 T N 1.675 116.255 114.554 0.043 0.000 2.777 118 T HA -0.131 2.503 4.350 -2.860 0.000 0.266 118 T C 1.985 176.748 174.700 0.104 0.000 1.040 118 T CA 1.591 63.728 62.100 0.062 0.000 1.141 118 T CB -0.139 68.760 68.868 0.052 0.000 0.868 118 T HN 0.272 nan 8.240 nan 0.000 0.444 119 Q N 0.375 120.249 119.800 0.123 0.000 2.061 119 Q HA -0.085 2.539 4.340 -2.860 0.000 0.204 119 Q C 2.586 178.633 176.000 0.077 0.000 0.984 119 Q CA 1.241 57.152 55.803 0.180 0.000 0.846 119 Q CB -0.538 28.300 28.738 0.167 0.000 0.902 119 Q HN 0.326 nan 8.270 nan 0.000 0.421 120 V N 1.193 121.133 119.914 0.044 0.000 2.255 120 V HA -0.328 2.076 4.120 -2.860 0.000 0.247 120 V C 2.331 178.439 176.094 0.023 0.000 1.051 120 V CA 2.000 64.311 62.300 0.018 0.000 1.018 120 V CB -1.090 30.739 31.823 0.011 0.000 0.641 120 V HN 0.446 nan 8.190 nan 0.000 0.445 121 A N -0.652 122.189 122.820 0.035 0.000 1.908 121 A HA -0.268 2.336 4.320 -2.860 0.000 0.218 121 A C 2.175 179.783 177.584 0.041 0.000 1.181 121 A CA 2.119 54.175 52.037 0.032 0.000 0.627 121 A CB -0.475 18.545 19.000 0.034 0.000 0.818 121 A HN 0.661 nan 8.150 nan 0.000 0.445 122 E N -0.444 119.801 120.200 0.074 0.000 2.028 122 E HA -0.077 2.557 4.350 -2.860 0.000 0.190 122 E C 2.026 178.664 176.600 0.064 0.000 0.984 122 E CA 1.120 57.578 56.400 0.097 0.000 0.800 122 E CB -0.231 29.594 29.700 0.208 0.000 0.758 122 E HN 0.603 nan 8.360 nan 0.000 0.448 123 L N 0.745 121.978 121.223 0.018 0.000 2.072 123 L HA -0.131 2.493 4.340 -2.860 0.000 0.205 123 L C 2.313 179.186 176.870 0.005 0.000 1.079 123 L CA 0.499 55.328 54.840 -0.017 0.000 0.752 123 L CB -0.185 41.806 42.059 -0.113 0.000 0.906 123 L HN 0.190 nan 8.230 nan 0.000 0.436 124 I N -0.169 120.399 120.570 -0.003 0.000 2.406 124 I HA -0.076 2.378 4.170 -2.860 0.000 0.249 124 I C 2.614 178.731 176.117 0.000 0.000 1.122 124 I CA 1.336 62.631 61.300 -0.009 0.000 1.431 124 I CB -1.908 36.083 38.000 -0.015 0.000 1.087 124 I HN 0.206 nan 8.210 nan 0.000 0.424 125 G N 1.570 110.376 108.800 0.010 0.000 2.480 125 G HA2 -0.295 1.950 3.960 -2.860 0.000 0.216 125 G HA3 -0.295 1.950 3.960 -2.860 0.000 0.216 125 G C 1.754 176.662 174.900 0.014 0.000 1.200 125 G CA 1.996 47.104 45.100 0.013 0.000 0.782 125 G HN 0.457 nan 8.290 nan 0.000 0.554 126 T N -0.898 113.669 114.554 0.022 0.000 2.777 126 T HA -0.081 2.554 4.350 -2.860 0.000 0.266 126 T C 2.048 176.764 174.700 0.026 0.000 1.040 126 T CA 1.426 63.542 62.100 0.028 0.000 1.141 126 T CB -0.280 68.625 68.868 0.061 0.000 0.868 126 T HN 0.205 nan 8.240 nan 0.000 0.444 127 N N 1.234 119.949 118.700 0.025 0.000 2.446 127 N HA 0.286 3.310 4.740 -2.860 0.000 0.179 127 N C 1.579 177.078 175.510 -0.019 0.000 1.054 127 N CA 1.050 54.099 53.050 -0.001 0.000 0.905 127 N CB 0.255 38.722 38.487 -0.033 0.000 0.973 127 N HN 0.671 nan 8.380 nan 0.000 0.448 128 A N -0.048 122.769 122.820 -0.004 0.000 1.786 128 A HA 0.296 2.900 4.320 -2.860 0.000 0.208 128 A C 1.847 179.458 177.584 0.045 0.000 1.787 128 A CA -0.210 51.829 52.037 0.004 0.000 1.125 128 A CB -0.164 18.824 19.000 -0.020 0.000 1.082 128 A HN -0.006 nan 8.150 nan 0.000 0.534 129 I N 0.924 121.517 120.570 0.038 0.000 2.202 129 I HA -0.182 2.272 4.170 -2.860 0.000 0.242 129 I C 2.904 179.105 176.117 0.139 0.000 1.091 129 I CA 1.272 62.624 61.300 0.086 0.000 1.368 129 I CB -0.263 37.762 38.000 0.041 0.000 1.058 129 I HN 0.363 nan 8.210 nan 0.000 0.410 130 A N 1.280 124.138 122.820 0.063 0.000 1.877 130 A HA -0.102 2.502 4.320 -2.860 0.000 0.216 130 A C 0.092 177.687 177.584 0.018 0.000 1.186 130 A CA 1.656 53.709 52.037 0.027 0.000 0.620 130 A CB -1.944 17.043 19.000 -0.022 0.000 0.822 130 A HN 0.246 nan 8.150 nan 0.000 0.443 131 P HA -0.208 nan 4.420 nan 0.000 0.216 131 P C 1.483 178.806 177.300 0.039 0.000 1.154 131 P CA 1.378 64.482 63.100 0.007 0.000 0.865 131 P CB -0.181 31.524 31.700 0.009 0.000 0.789 132 F N 0.078 120.006 119.950 -0.038 0.000 2.102 132 F HA -0.171 2.640 4.527 -2.861 0.000 0.298 132 F C 1.936 177.724 175.800 -0.019 0.000 1.105 132 F CA 1.549 59.533 58.000 -0.027 0.000 1.239 132 F CB -0.989 37.998 39.000 -0.022 0.000 0.991 132 F HN -0.252 nan 8.300 nan 0.000 0.474 133 L N -0.157 120.999 121.223 -0.112 0.000 2.093 133 L HA -0.198 2.426 4.340 -2.860 0.000 0.208 133 L C 2.492 179.254 176.870 -0.181 0.000 1.085 133 L CA 0.998 55.708 54.840 -0.216 0.000 0.755 133 L CB -0.741 41.317 42.059 -0.002 0.000 0.904 133 L HN 0.236 nan 8.230 nan 0.000 0.435 134 L N -0.856 120.305 121.223 -0.104 0.000 2.046 134 L HA -0.203 2.421 4.340 -2.860 0.000 0.208 134 L C 2.636 179.475 176.870 -0.051 0.000 1.077 134 L CA 1.477 56.280 54.840 -0.062 0.000 0.747 134 L CB -0.834 41.189 42.059 -0.061 0.000 0.896 134 L HN 0.249 nan 8.230 nan 0.000 0.432 135 T N -0.497 113.984 114.554 -0.121 0.000 2.684 135 T HA -0.251 2.383 4.350 -2.860 0.000 0.267 135 T C 1.944 176.577 174.700 -0.110 0.000 1.036 135 T CA 1.477 63.508 62.100 -0.115 0.000 1.148 135 T CB -0.186 68.598 68.868 -0.141 0.000 0.863 135 T HN 0.210 nan 8.240 nan 0.000 0.436 136 M N 0.907 120.329 119.600 -0.296 0.000 2.065 136 M HA -0.142 2.622 4.480 -2.860 0.000 0.259 136 M C 2.671 178.885 176.300 -0.142 0.000 1.069 136 M CA 1.538 56.664 55.300 -0.290 0.000 1.110 136 M CB -0.393 31.934 32.600 -0.455 0.000 1.328 136 M HN 0.189 nan 8.290 nan 0.000 0.405 137 S N 0.065 115.707 115.700 -0.097 0.000 2.368 137 S HA -0.145 2.609 4.470 -2.860 0.000 0.225 137 S C 1.546 176.161 174.600 0.025 0.000 1.030 137 S CA 1.183 59.358 58.200 -0.042 0.000 0.999 137 S CB -0.489 62.701 63.200 -0.017 0.000 0.844 137 S HN 0.443 nan 8.310 nan 0.000 0.459 138 F N 2.573 122.491 119.950 -0.054 0.000 2.069 138 F HA -0.207 2.606 4.527 -2.858 0.000 0.298 138 F C 2.359 178.140 175.800 -0.032 0.000 1.113 138 F CA 1.425 59.426 58.000 0.003 0.000 1.214 138 F CB -0.682 38.309 39.000 -0.015 0.000 0.978 138 F HN 0.185 nan 8.300 nan 0.000 0.474 139 A N -0.390 122.495 122.820 0.109 0.000 1.902 139 A HA -0.257 2.347 4.320 -2.860 0.000 0.217 139 A C 2.065 179.508 177.584 -0.236 0.000 1.181 139 A CA 1.766 53.748 52.037 -0.092 0.000 0.623 139 A CB -1.042 17.886 19.000 -0.121 0.000 0.818 139 A HN 0.546 nan 8.150 nan 0.000 0.443 140 Q N -0.444 119.243 119.800 -0.188 0.000 2.124 140 Q HA -0.101 2.523 4.340 -2.860 0.000 0.202 140 Q C 2.041 177.916 176.000 -0.209 0.000 0.977 140 Q CA 1.432 57.121 55.803 -0.189 0.000 0.850 140 Q CB -0.161 28.488 28.738 -0.148 0.000 0.901 140 Q HN 0.460 nan 8.270 nan 0.000 0.429 141 R N 0.036 120.393 120.500 -0.239 0.000 2.276 141 R HA 0.044 2.668 4.340 -2.860 0.000 0.203 141 R C 0.303 176.441 176.300 -0.271 0.000 1.017 141 R CA 0.273 56.162 56.100 -0.353 0.000 1.010 141 R CB 0.083 30.093 30.300 -0.484 0.000 0.900 141 R HN 0.379 nan 8.270 nan 0.000 0.469 152 S N 2.400 118.109 115.700 0.014 0.000 2.601 152 S HA 0.699 3.453 4.470 -2.860 0.000 0.271 152 S C -0.375 174.247 174.600 0.036 0.000 1.305 152 S CA -0.227 57.985 58.200 0.021 0.000 1.022 152 S CB 0.951 64.168 63.200 0.029 0.000 0.940 152 S HN 0.496 nan 8.310 nan 0.000 0.525 153 N N 1.749 120.478 118.700 0.049 0.000 2.762 153 N HA 0.291 3.315 4.740 -2.860 0.000 0.252 153 N C -1.419 174.153 175.510 0.103 0.000 1.269 153 N CA -0.392 52.695 53.050 0.062 0.000 0.799 153 N CB -0.076 38.438 38.487 0.046 0.000 1.173 153 N HN 0.711 nan 8.380 nan 0.000 0.516 154 L N 1.585 122.884 121.223 0.126 0.000 2.290 154 L HA 0.555 3.179 4.340 -2.860 0.000 0.284 154 L C 0.387 177.354 176.870 0.163 0.000 1.078 154 L CA -0.393 54.576 54.840 0.215 0.000 0.815 154 L CB 0.981 43.194 42.059 0.257 0.000 1.162 154 L HN 0.567 nan 8.230 nan 0.000 0.435 155 S N 3.479 119.248 115.700 0.115 0.000 2.588 155 S HA 0.707 3.461 4.470 -2.860 0.000 0.269 155 S C -1.070 173.384 174.600 -0.244 0.000 1.157 155 S CA -0.921 57.251 58.200 -0.048 0.000 0.824 155 S CB 1.603 64.774 63.200 -0.049 0.000 1.126 155 S HN 0.408 nan 8.310 nan 0.000 0.464 156 I N 1.543 121.947 120.570 -0.276 0.000 2.474 156 I HA 0.605 3.059 4.170 -2.860 0.000 0.294 156 I C -1.096 174.906 176.117 -0.193 0.000 1.005 156 I CA -1.182 59.920 61.300 -0.330 0.000 1.113 156 I CB 2.157 39.933 38.000 -0.374 0.000 1.289 156 I HN 0.498 nan 8.210 nan 0.000 0.436 157 V N 5.199 125.011 119.914 -0.170 0.000 2.444 157 V HA 0.384 2.788 4.120 -2.860 0.000 0.294 157 V C -0.413 175.621 176.094 -0.101 0.000 1.022 157 V CA -0.782 61.449 62.300 -0.116 0.000 0.850 157 V CB 1.615 33.379 31.823 -0.099 0.000 0.992 157 V HN 0.630 nan 8.190 nan 0.000 0.426 158 N N 4.362 123.014 118.700 -0.080 0.000 2.421 158 N HA 0.415 3.439 4.740 -2.860 0.000 0.285 158 N C -0.833 174.644 175.510 -0.055 0.000 1.027 158 N CA -0.586 52.423 53.050 -0.067 0.000 0.918 158 N CB 2.196 40.646 38.487 -0.061 0.000 1.152 158 N HN 0.410 nan 8.380 nan 0.000 0.485 159 L N 2.706 123.900 121.223 -0.049 0.000 2.295 159 L HA 0.243 2.867 4.340 -2.860 0.000 0.288 159 L C 0.570 177.410 176.870 -0.049 0.000 1.079 159 L CA -0.048 54.766 54.840 -0.044 0.000 0.830 159 L CB -0.451 41.588 42.059 -0.033 0.000 1.200 159 L HN 0.548 nan 8.230 nan 0.000 0.438 160 C N 2.472 121.737 119.300 -0.059 0.000 2.108 160 C HA 0.540 3.284 4.460 -2.860 0.000 0.348 160 C C 0.448 175.392 174.990 -0.075 0.000 2.883 160 C CA -0.505 58.465 59.018 -0.080 0.000 1.843 160 C CB 1.649 29.339 27.740 -0.084 0.000 2.291 160 C HN 0.753 nan 8.230 nan 0.000 0.353 161 D N -1.247 119.097 120.400 -0.092 0.000 2.891 161 D HA 0.395 3.319 4.640 -2.860 0.000 0.224 161 D C 0.085 176.338 176.300 -0.077 0.000 1.321 161 D CA -0.208 53.750 54.000 -0.070 0.000 0.929 161 D CB 1.623 42.403 40.800 -0.034 0.000 1.551 161 D HN 0.539 nan 8.370 nan 0.000 0.574 162 A N 3.854 126.638 122.820 -0.060 0.000 2.121 162 A HA -0.036 2.568 4.320 -2.860 0.000 0.218 162 A C 1.487 179.053 177.584 -0.030 0.000 1.154 162 A CA 0.818 52.827 52.037 -0.046 0.000 0.679 162 A CB -0.153 18.826 19.000 -0.035 0.000 0.795 162 A HN 0.583 nan 8.150 nan 0.000 0.458 163 M N -0.715 118.871 119.600 -0.022 0.000 2.475 163 M HA 0.154 2.918 4.480 -2.860 0.000 0.261 163 M C 1.458 177.777 176.300 0.031 0.000 1.177 163 M CA 0.174 55.483 55.300 0.016 0.000 0.979 163 M CB -0.153 32.460 32.600 0.021 0.000 1.482 163 M HN 0.190 nan 8.290 nan 0.000 0.484 164 V N 1.491 121.389 119.914 -0.027 0.000 2.594 164 V HA -0.222 2.182 4.120 -2.860 0.000 0.253 164 V C 1.339 177.493 176.094 0.100 0.000 1.069 164 V CA 1.988 64.253 62.300 -0.059 0.000 1.082 164 V CB -0.166 31.434 31.823 -0.372 0.000 0.680 164 V HN 0.383 nan 8.190 nan 0.000 0.469 165 D N -0.660 119.790 120.400 0.083 0.000 2.350 165 D HA 0.054 2.978 4.640 -2.860 0.000 0.213 165 D C 0.842 177.210 176.300 0.113 0.000 1.031 165 D CA 0.382 54.463 54.000 0.134 0.000 0.861 165 D CB 0.239 41.097 40.800 0.096 0.000 0.926 165 D HN 0.545 nan 8.370 nan 0.000 0.520 166 Q N 0.982 120.845 119.800 0.105 0.000 2.928 166 Q HA 0.222 2.846 4.340 -2.860 0.000 0.353 166 Q C -2.455 173.621 176.000 0.128 0.000 0.870 166 Q CA -1.328 54.540 55.803 0.109 0.000 0.963 166 Q CB 1.979 30.777 28.738 0.100 0.000 1.419 166 Q HN 0.069 nan 8.270 nan 0.000 0.396 167 P HA 0.072 nan 4.420 nan 0.000 0.274 167 P C -0.212 177.187 177.300 0.166 0.000 1.237 167 P CA -0.399 62.799 63.100 0.165 0.000 0.793 167 P CB 0.882 32.699 31.700 0.195 0.000 0.977 168 C N 2.227 121.606 119.300 0.133 0.000 2.642 168 C HA 0.132 2.877 4.460 -2.860 0.000 0.420 168 C C 1.236 176.388 174.990 0.270 0.000 1.349 168 C CA -0.245 58.838 59.018 0.108 0.000 1.821 168 C CB -1.301 26.244 27.740 -0.325 0.000 2.637 168 C HN 0.589 nan 8.230 nan 0.000 0.605 169 M N 4.149 123.910 119.600 0.269 0.000 2.284 169 M HA 0.345 3.109 4.480 -2.860 0.000 0.351 169 M C 0.961 177.460 176.300 0.332 0.000 1.443 169 M CA 1.263 56.712 55.300 0.250 0.000 1.031 169 M CB -0.498 32.211 32.600 0.182 0.000 1.893 169 M HN 1.206 nan 8.290 nan 0.000 0.456 170 A N 4.190 127.136 122.820 0.210 0.000 2.945 170 A HA -0.213 2.391 4.320 -2.860 0.000 0.251 170 A C 0.120 177.693 177.584 -0.018 0.000 1.355 170 A CA 1.197 53.283 52.037 0.081 0.000 0.905 170 A CB -2.714 16.288 19.000 0.004 0.000 1.104 170 A HN 0.796 nan 8.150 nan 0.000 0.733 171 F N 0.435 120.409 119.950 0.039 0.000 2.963 171 F HA 0.313 3.125 4.527 -2.858 0.000 0.321 171 F C 1.685 177.547 175.800 0.104 0.000 1.234 171 F CA 0.635 58.662 58.000 0.046 0.000 1.296 171 F CB 0.338 39.382 39.000 0.073 0.000 0.981 171 F HN 0.179 nan 8.300 nan 0.000 0.507 172 S N 0.266 116.055 115.700 0.149 0.000 2.353 172 S HA -0.191 2.563 4.470 -2.860 0.000 0.222 172 S C 2.251 176.904 174.600 0.089 0.000 1.035 172 S CA 1.433 59.698 58.200 0.108 0.000 1.025 172 S CB -0.239 62.990 63.200 0.049 0.000 0.902 172 S HN 0.454 nan 8.310 nan 0.000 0.440 173 L N -0.269 120.982 121.223 0.047 0.000 2.046 173 L HA -0.133 2.491 4.340 -2.860 0.000 0.208 173 L C 2.359 179.259 176.870 0.049 0.000 1.077 173 L CA 1.622 56.472 54.840 0.017 0.000 0.747 173 L CB -0.621 41.417 42.059 -0.034 0.000 0.896 173 L HN 0.361 nan 8.230 nan 0.000 0.432 174 Y N 1.003 121.305 120.300 0.002 0.000 2.081 174 Y HA -0.353 2.480 4.550 -2.861 0.000 0.280 174 Y C 2.528 178.504 175.900 0.125 0.000 1.163 174 Y CA 2.154 60.307 58.100 0.088 0.000 1.135 174 Y CB -0.523 38.082 38.460 0.242 0.000 0.970 174 Y HN 0.210 nan 8.280 nan 0.000 0.498 175 N N -0.250 118.496 118.700 0.077 0.000 2.120 175 N HA -0.219 2.805 4.740 -2.860 0.000 0.188 175 N C 1.880 177.421 175.510 0.051 0.000 1.024 175 N CA 1.745 54.816 53.050 0.035 0.000 0.852 175 N CB -0.197 38.418 38.487 0.213 0.000 1.003 175 N HN 0.467 nan 8.380 nan 0.000 0.424 176 M N 0.159 119.780 119.600 0.036 0.000 2.108 176 M HA -0.104 2.661 4.480 -2.860 0.000 0.261 176 M C 2.346 178.640 176.300 -0.010 0.000 1.066 176 M CA 1.740 57.050 55.300 0.017 0.000 1.107 176 M CB -0.566 32.029 32.600 -0.008 0.000 1.356 176 M HN 0.215 nan 8.290 nan 0.000 0.406 177 G N 0.499 109.254 108.800 -0.074 0.000 2.446 177 G HA2 -0.207 2.037 3.960 -2.860 0.000 0.217 177 G HA3 -0.207 2.037 3.960 -2.860 0.000 0.217 177 G C 1.638 176.454 174.900 -0.140 0.000 1.168 177 G CA 0.803 45.842 45.100 -0.102 0.000 0.771 177 G HN 0.232 nan 8.290 nan 0.000 0.551 178 K N 0.228 120.465 120.400 -0.271 0.000 2.097 178 K HA -0.041 2.563 4.320 -2.860 0.000 0.206 178 K C 2.090 178.583 176.600 -0.178 0.000 1.049 178 K CA 0.793 56.915 56.287 -0.275 0.000 0.933 178 K CB -0.666 31.568 32.500 -0.443 0.000 0.717 178 K HN 0.439 nan 8.250 nan 0.000 0.442 179 H N 0.361 119.356 119.070 -0.126 0.000 2.353 179 H HA -0.029 2.813 4.556 -2.857 0.000 0.300 179 H C 1.905 177.195 175.328 -0.064 0.000 1.090 179 H CA 1.559 57.562 56.048 -0.075 0.000 1.327 179 H CB 0.127 29.854 29.762 -0.057 0.000 1.383 179 H HN 0.195 nan 8.280 nan 0.000 0.508 180 A N 1.000 123.853 122.820 0.055 0.000 1.933 180 A HA -0.143 2.461 4.320 -2.860 0.000 0.218 180 A C 2.464 180.043 177.584 -0.009 0.000 1.175 180 A CA 1.135 53.177 52.037 0.008 0.000 0.628 180 A CB -0.675 18.313 19.000 -0.019 0.000 0.814 180 A HN 0.274 nan 8.150 nan 0.000 0.444 181 L N -0.071 121.133 121.223 -0.032 0.000 2.083 181 L HA -0.101 2.523 4.340 -2.860 0.000 0.209 181 L C 2.417 179.266 176.870 -0.036 0.000 1.083 181 L CA 1.665 56.483 54.840 -0.036 0.000 0.752 181 L CB -0.516 41.505 42.059 -0.063 0.000 0.899 181 L HN 0.181 nan 8.230 nan 0.000 0.433 182 V N -0.194 119.690 119.914 -0.050 0.000 2.287 182 V HA -0.242 2.162 4.120 -2.860 0.000 0.248 182 V C 2.612 178.701 176.094 -0.010 0.000 1.053 182 V CA 1.864 64.140 62.300 -0.041 0.000 1.027 182 V CB -1.712 30.075 31.823 -0.060 0.000 0.646 182 V HN 0.596 nan 8.190 nan 0.000 0.447 183 G N -0.173 108.631 108.800 0.007 0.000 2.440 183 G HA2 -0.266 1.978 3.960 -2.860 0.000 0.218 183 G HA3 -0.266 1.978 3.960 -2.860 0.000 0.218 183 G C 1.591 176.501 174.900 0.017 0.000 1.154 183 G CA 1.210 46.318 45.100 0.013 0.000 0.767 183 G HN 0.444 nan 8.290 nan 0.000 0.552 184 L N 1.005 122.240 121.223 0.021 0.000 2.017 184 L HA -0.003 2.621 4.340 -2.860 0.000 0.208 184 L C 2.901 179.788 176.870 0.029 0.000 1.073 184 L CA 2.644 57.513 54.840 0.049 0.000 0.745 184 L CB -1.063 41.039 42.059 0.071 0.000 0.894 184 L HN 0.187 nan 8.230 nan 0.000 0.432 185 T N -0.484 114.072 114.554 0.003 0.000 2.665 185 T HA -0.257 2.377 4.350 -2.860 0.000 0.268 185 T C 1.805 176.502 174.700 -0.005 0.000 1.035 185 T CA 2.056 64.149 62.100 -0.012 0.000 1.151 185 T CB -0.254 68.599 68.868 -0.026 0.000 0.862 185 T HN 0.512 nan 8.240 nan 0.000 0.438 186 Q N 0.562 120.363 119.800 0.002 0.000 2.016 186 Q HA -0.031 2.593 4.340 -2.860 0.000 0.200 186 Q C 2.845 178.854 176.000 0.014 0.000 0.978 186 Q CA 1.427 57.233 55.803 0.005 0.000 0.833 186 Q CB -0.245 28.497 28.738 0.007 0.000 0.895 186 Q HN 0.359 nan 8.270 nan 0.000 0.427 187 S N 0.813 116.528 115.700 0.026 0.000 2.359 187 S HA -0.202 2.552 4.470 -2.860 0.000 0.224 187 S C 2.064 176.693 174.600 0.049 0.000 1.035 187 S CA 1.217 59.441 58.200 0.040 0.000 1.018 187 S CB -0.354 62.879 63.200 0.055 0.000 0.876 187 S HN 0.509 nan 8.310 nan 0.000 0.448 188 A N 1.320 124.169 122.820 0.048 0.000 1.930 188 A HA 0.203 2.807 4.320 -2.860 0.000 0.217 188 A C 2.335 179.938 177.584 0.032 0.000 1.175 188 A CA 1.579 53.641 52.037 0.043 0.000 0.627 188 A CB -1.035 17.980 19.000 0.024 0.000 0.815 188 A HN 0.503 nan 8.150 nan 0.000 0.443 189 A N -0.089 122.739 122.820 0.014 0.000 1.883 189 A HA -0.125 2.479 4.320 -2.860 0.000 0.217 189 A C 2.203 179.795 177.584 0.012 0.000 1.186 189 A CA 1.567 53.606 52.037 0.003 0.000 0.624 189 A CB -0.709 18.281 19.000 -0.015 0.000 0.822 189 A HN 0.504 nan 8.150 nan 0.000 0.444 190 L N -0.744 120.489 121.223 0.016 0.000 1.989 190 L HA -0.228 2.396 4.340 -2.860 0.000 0.211 190 L C 2.617 179.511 176.870 0.040 0.000 1.071 190 L CA 2.603 57.453 54.840 0.018 0.000 0.749 190 L CB -0.438 41.633 42.059 0.020 0.000 0.890 190 L HN 0.689 nan 8.230 nan 0.000 0.431 191 E N -0.430 119.808 120.200 0.064 0.000 2.158 191 E HA -0.152 2.482 4.350 -2.860 0.000 0.191 191 E C 2.157 178.862 176.600 0.174 0.000 0.982 191 E CA 0.507 56.968 56.400 0.102 0.000 0.823 191 E CB 0.121 29.880 29.700 0.099 0.000 0.766 191 E HN 0.534 nan 8.360 nan 0.000 0.468 192 L N -0.025 121.292 121.223 0.157 0.000 2.567 192 L HA 0.225 2.849 4.340 -2.860 0.000 0.225 192 L C 2.346 179.350 176.870 0.224 0.000 1.119 192 L CA 0.265 55.255 54.840 0.250 0.000 0.871 192 L CB -0.029 42.116 42.059 0.143 0.000 1.036 192 L HN 0.137 nan 8.230 nan 0.000 0.459 193 A N 1.552 124.436 122.820 0.107 0.000 1.927 193 A HA -0.160 2.444 4.320 -2.860 0.000 0.220 193 A C -0.018 177.579 177.584 0.021 0.000 1.185 193 A CA 1.780 53.842 52.037 0.042 0.000 0.639 193 A CB -1.735 17.260 19.000 -0.009 0.000 0.820 193 A HN 0.280 nan 8.150 nan 0.000 0.451 194 P HA -0.142 nan 4.420 nan 0.000 0.219 194 P C 0.413 177.565 177.300 -0.246 0.000 1.146 194 P CA 1.066 64.059 63.100 -0.177 0.000 0.808 194 P CB -0.182 31.327 31.700 -0.318 0.000 0.779 195 Y N -1.967 118.342 120.300 0.015 0.000 2.466 195 Y HA 0.333 3.166 4.550 -2.862 0.000 0.272 195 Y C 1.874 177.792 175.900 0.029 0.000 1.169 195 Y CA 0.430 58.543 58.100 0.022 0.000 1.285 195 Y CB -0.495 37.983 38.460 0.030 0.000 1.078 195 Y HN -0.031 nan 8.280 nan 0.000 0.523 196 G N 1.042 109.921 108.800 0.132 0.000 2.148 196 G HA2 -0.313 1.931 3.960 -2.860 0.000 0.254 196 G HA3 -0.313 1.931 3.960 -2.860 0.000 0.254 196 G C -0.007 174.962 174.900 0.116 0.000 0.981 196 G CA 0.080 45.236 45.100 0.094 0.000 0.670 196 G HN 0.352 nan 8.290 nan 0.000 0.528 197 I N 1.194 121.858 120.570 0.157 0.000 2.297 197 I HA 0.356 2.811 4.170 -2.860 0.000 0.291 197 I C 1.015 177.179 176.117 0.078 0.000 1.033 197 I CA -0.648 60.748 61.300 0.159 0.000 1.253 197 I CB 0.770 38.911 38.000 0.236 0.000 1.396 197 I HN 0.031 nan 8.210 nan 0.000 0.476 198 R N 4.835 125.355 120.500 0.033 0.000 2.459 198 R HA 0.664 3.288 4.340 -2.860 0.000 0.281 198 R C -1.010 175.263 176.300 -0.045 0.000 1.050 198 R CA -0.654 55.436 56.100 -0.017 0.000 1.055 198 R CB 1.689 31.966 30.300 -0.039 0.000 1.045 198 R HN 0.343 nan 8.270 nan 0.000 0.495 199 V N 3.387 123.271 119.914 -0.051 0.000 2.482 199 V HA 0.358 2.762 4.120 -2.860 0.000 0.295 199 V C -0.574 175.485 176.094 -0.058 0.000 1.026 199 V CA -0.883 61.376 62.300 -0.067 0.000 0.856 199 V CB 1.465 33.257 31.823 -0.052 0.000 1.001 199 V HN 0.800 nan 8.190 nan 0.000 0.424 200 N N 2.123 120.783 118.700 -0.068 0.000 2.831 200 N HA 0.786 3.810 4.740 -2.860 0.000 0.276 200 N C -0.327 175.153 175.510 -0.049 0.000 1.416 200 N CA -0.376 52.644 53.050 -0.050 0.000 0.799 200 N CB 2.836 41.295 38.487 -0.047 0.000 1.554 200 N HN 0.795 nan 8.380 nan 0.000 0.541 201 G N -0.610 108.170 108.800 -0.033 0.000 2.619 201 G HA2 0.603 2.847 3.960 -2.860 0.000 0.296 201 G HA3 0.603 2.847 3.960 -2.860 0.000 0.296 201 G C -1.486 173.402 174.900 -0.020 0.000 1.334 201 G CA -0.321 44.758 45.100 -0.035 0.000 0.934 201 G HN 0.249 nan 8.290 nan 0.000 0.476 202 V N 0.354 120.252 119.914 -0.027 0.000 2.531 202 V HA 0.716 3.120 4.120 -2.860 0.000 0.301 202 V C 0.031 176.105 176.094 -0.034 0.000 1.034 202 V CA -0.689 61.600 62.300 -0.018 0.000 0.865 202 V CB 1.586 33.400 31.823 -0.014 0.000 0.995 202 V HN 1.198 nan 8.190 nan 0.000 0.424 203 A N 7.260 130.059 122.820 -0.034 0.000 2.399 203 A HA 0.837 3.441 4.320 -2.860 0.000 0.327 203 A C -2.796 174.758 177.584 -0.050 0.000 1.367 203 A CA -1.647 50.361 52.037 -0.048 0.000 0.842 203 A CB 0.710 19.679 19.000 -0.051 0.000 1.142 203 A HN 0.586 nan 8.150 nan 0.000 0.495 204 P HA 0.294 nan 4.420 nan 0.000 0.272 204 P C 0.898 178.147 177.300 -0.086 0.000 1.230 204 P CA 0.209 63.264 63.100 -0.074 0.000 0.788 204 P CB 0.978 32.620 31.700 -0.096 0.000 0.949 205 G N 0.035 108.784 108.800 -0.086 0.000 2.504 205 G HA2 0.238 2.482 3.960 -2.860 0.000 0.257 205 G HA3 0.238 2.482 3.960 -2.860 0.000 0.257 205 G C -0.451 174.339 174.900 -0.184 0.000 1.451 205 G CA -0.580 44.463 45.100 -0.096 0.000 1.059 205 G HN 0.341 nan 8.290 nan 0.000 0.550 206 V N 1.406 121.172 119.914 -0.248 0.000 2.070 206 V HA 0.144 2.549 4.120 -2.860 0.000 0.239 206 V C 0.789 176.683 176.094 -0.334 0.000 1.472 206 V CA 0.658 62.666 62.300 -0.487 0.000 1.453 206 V CB -0.297 30.914 31.823 -1.020 0.000 1.503 206 V HN 0.579 nan 8.190 nan 0.000 0.501 207 S N 2.401 117.953 115.700 -0.246 0.000 2.575 207 S HA 0.315 3.069 4.470 -2.860 0.000 0.230 207 S C 0.220 174.746 174.600 -0.123 0.000 1.062 207 S CA -0.158 57.960 58.200 -0.138 0.000 0.913 207 S CB 0.583 63.721 63.200 -0.103 0.000 0.837 207 S HN 0.478 nan 8.310 nan 0.000 0.487 208 L N 2.513 123.639 121.223 -0.162 0.000 2.442 208 L HA 0.545 3.169 4.340 -2.860 0.000 0.261 208 L C -1.161 175.614 176.870 -0.158 0.000 1.000 208 L CA -0.427 54.337 54.840 -0.126 0.000 0.882 208 L CB 0.560 42.559 42.059 -0.101 0.000 1.207 208 L HN 0.035 nan 8.230 nan 0.000 0.443 209 L N 5.419 126.563 121.223 -0.133 0.000 2.467 209 L HA 0.365 2.989 4.340 -2.860 0.000 0.270 209 L C -1.675 175.149 176.870 -0.077 0.000 1.205 209 L CA -1.564 53.193 54.840 -0.137 0.000 0.828 209 L CB 0.036 42.046 42.059 -0.083 0.000 1.101 209 L HN 0.471 nan 8.230 nan 0.000 0.479 210 P HA -0.090 nan 4.420 nan 0.000 0.264 210 P C 0.669 177.980 177.300 0.019 0.000 1.183 210 P CA 0.059 63.165 63.100 0.009 0.000 0.763 210 P CB 0.702 32.450 31.700 0.080 0.000 0.807 211 V N 3.505 123.430 119.914 0.019 0.000 2.568 211 V HA -0.271 2.133 4.120 -2.860 0.000 0.253 211 V C 1.910 178.020 176.094 0.027 0.000 1.072 211 V CA 2.630 64.941 62.300 0.018 0.000 1.084 211 V CB -1.114 30.717 31.823 0.013 0.000 0.676 211 V HN 0.678 nan 8.190 nan 0.000 0.469 212 A N -0.655 122.188 122.820 0.038 0.000 1.968 212 A HA 0.042 2.646 4.320 -2.860 0.000 0.217 212 A C 1.557 179.167 177.584 0.045 0.000 1.169 212 A CA 1.026 53.087 52.037 0.040 0.000 0.638 212 A CB -0.380 18.648 19.000 0.046 0.000 0.812 212 A HN 0.595 nan 8.150 nan 0.000 0.446 213 M N 1.018 120.650 119.600 0.054 0.000 2.248 213 M HA 0.270 3.034 4.480 -2.860 0.000 0.345 213 M C 0.723 177.057 176.300 0.057 0.000 1.243 213 M CA 0.131 55.471 55.300 0.066 0.000 1.090 213 M CB 0.344 32.992 32.600 0.080 0.000 1.683 213 M HN 0.320 nan 8.290 nan 0.000 0.450 214 G N 3.247 112.082 108.800 0.059 0.000 2.491 214 G HA2 0.027 2.271 3.960 -2.860 0.000 0.238 214 G HA3 0.027 2.271 3.960 -2.860 0.000 0.238 214 G C 0.563 175.495 174.900 0.054 0.000 1.277 214 G CA -0.519 44.611 45.100 0.049 0.000 0.851 214 G HN 0.893 nan 8.290 nan 0.000 0.573 215 E N 0.853 121.078 120.200 0.042 0.000 2.097 215 E HA -0.181 2.453 4.350 -2.860 0.000 0.196 215 E C 2.497 179.124 176.600 0.046 0.000 1.000 215 E CA 1.462 57.887 56.400 0.041 0.000 0.804 215 E CB -0.013 29.705 29.700 0.029 0.000 0.740 215 E HN 0.856 nan 8.360 nan 0.000 0.454 216 E N 1.001 121.225 120.200 0.040 0.000 2.153 216 E HA -0.203 2.431 4.350 -2.860 0.000 0.194 216 E C 1.749 178.377 176.600 0.045 0.000 0.988 216 E CA 1.000 57.420 56.400 0.034 0.000 0.811 216 E CB -0.181 29.533 29.700 0.024 0.000 0.746 216 E HN 0.205 nan 8.360 nan 0.000 0.466 217 E N 1.199 121.440 120.200 0.068 0.000 2.076 217 E HA -0.062 2.572 4.350 -2.860 0.000 0.190 217 E C 2.039 178.744 176.600 0.175 0.000 0.979 217 E CA 0.605 57.067 56.400 0.105 0.000 0.807 217 E CB 0.047 29.820 29.700 0.121 0.000 0.761 217 E HN 0.308 nan 8.360 nan 0.000 0.454 218 K N 0.715 121.208 120.400 0.156 0.000 2.103 218 K HA -0.175 2.429 4.320 -2.860 0.000 0.207 218 K C 1.724 178.421 176.600 0.161 0.000 1.048 218 K CA 1.368 57.760 56.287 0.174 0.000 0.930 218 K CB -0.101 32.458 32.500 0.098 0.000 0.716 218 K HN 0.036 nan 8.250 nan 0.000 0.444 219 D N 0.834 121.290 120.400 0.093 0.000 2.178 219 D HA -0.109 2.815 4.640 -2.860 0.000 0.201 219 D C 1.673 177.992 176.300 0.032 0.000 0.980 219 D CA 1.119 55.153 54.000 0.056 0.000 0.842 219 D CB 0.050 40.867 40.800 0.029 0.000 0.948 219 D HN 0.181 nan 8.370 nan 0.000 0.472 220 K N -0.752 119.649 120.400 0.001 0.000 2.057 220 K HA -0.144 2.461 4.320 -2.860 0.000 0.207 220 K C 2.142 178.630 176.600 -0.186 0.000 1.049 220 K CA 0.998 57.208 56.287 -0.129 0.000 0.931 220 K CB -0.135 32.236 32.500 -0.216 0.000 0.714 220 K HN 0.254 nan 8.250 nan 0.000 0.440 221 W N 1.028 122.323 121.300 -0.007 0.000 2.443 221 W HA -0.001 2.943 4.660 -2.859 0.000 0.296 221 W C 2.341 178.849 176.519 -0.018 0.000 1.202 221 W CA 0.458 57.794 57.345 -0.014 0.000 1.312 221 W CB -0.077 29.374 29.460 -0.016 0.000 1.120 221 W HN -0.043 nan 8.180 nan 0.000 0.536 222 R N 0.389 121.013 120.500 0.207 0.000 2.080 222 R HA -0.145 2.479 4.340 -2.860 0.000 0.236 222 R C 2.114 178.453 176.300 0.064 0.000 1.137 222 R CA 1.650 57.817 56.100 0.112 0.000 0.943 222 R CB -0.615 29.731 30.300 0.077 0.000 0.846 222 R HN 0.142 nan 8.270 nan 0.000 0.431 223 R N 0.835 121.355 120.500 0.033 0.000 2.211 223 R HA -0.160 2.464 4.340 -2.860 0.000 0.240 223 R C 1.840 178.136 176.300 -0.008 0.000 1.144 223 R CA 1.406 57.507 56.100 0.001 0.000 0.992 223 R CB -0.083 30.204 30.300 -0.021 0.000 0.869 223 R HN 0.281 nan 8.270 nan 0.000 0.462 224 K N -0.033 120.369 120.400 0.003 0.000 2.305 224 K HA 0.068 2.672 4.320 -2.860 0.000 0.199 224 K C 0.373 176.987 176.600 0.023 0.000 1.047 224 K CA 0.245 56.529 56.287 -0.005 0.000 0.976 224 K CB 0.456 32.954 32.500 -0.003 0.000 0.765 224 K HN -0.093 nan 8.250 nan 0.000 0.474 225 V N 3.914 123.856 119.914 0.048 0.000 2.421 225 V HA 0.009 2.413 4.120 -2.860 0.000 0.271 225 V C -1.648 174.453 176.094 0.012 0.000 1.031 225 V CA -0.948 61.375 62.300 0.038 0.000 1.032 225 V CB 0.837 32.686 31.823 0.044 0.000 1.009 225 V HN 0.055 nan 8.190 nan 0.000 0.477 226 P HA -0.102 nan 4.420 nan 0.000 0.215 226 P C 0.614 177.911 177.300 -0.005 0.000 1.153 226 P CA 0.587 63.683 63.100 -0.007 0.000 0.853 226 P CB 0.193 31.886 31.700 -0.012 0.000 0.788 227 L N -0.195 121.027 121.223 -0.003 0.000 2.375 227 L HA 0.441 3.065 4.340 -2.860 0.000 0.276 227 L C 1.088 177.957 176.870 -0.002 0.000 1.162 227 L CA 0.468 55.306 54.840 -0.004 0.000 0.991 227 L CB -1.223 40.831 42.059 -0.007 0.000 1.315 227 L HN 0.300 nan 8.230 nan 0.000 0.431 228 G N 2.774 111.574 108.800 -0.001 0.000 2.175 228 G HA2 -0.329 1.915 3.960 -2.860 0.000 0.244 228 G HA3 -0.329 1.915 3.960 -2.860 0.000 0.244 228 G C 0.660 175.562 174.900 0.004 0.000 0.982 228 G CA -0.013 45.087 45.100 0.000 0.000 0.641 228 G HN 0.577 nan 8.290 nan 0.000 0.527 229 R N -1.050 119.454 120.500 0.008 0.000 3.333 229 R HA -0.194 2.430 4.340 -2.860 0.000 0.256 229 R C 0.703 177.016 176.300 0.021 0.000 1.010 229 R CA 2.010 58.119 56.100 0.014 0.000 0.680 229 R CB -1.672 28.633 30.300 0.008 0.000 1.102 229 R HN 1.251 nan 8.270 nan 0.000 0.440 230 R N -1.839 118.674 120.500 0.022 0.000 2.710 230 R HA 0.491 3.115 4.340 -2.860 0.000 0.270 230 R C -1.002 175.308 176.300 0.017 0.000 1.021 230 R CA -1.282 54.831 56.100 0.020 0.000 0.889 230 R CB 1.264 31.570 30.300 0.010 0.000 1.243 230 R HN 0.074 nan 8.270 nan 0.000 0.464 231 E N 0.865 121.072 120.200 0.012 0.000 2.392 231 E HA 0.347 2.981 4.350 -2.860 0.000 0.259 231 E C -0.140 176.450 176.600 -0.017 0.000 1.108 231 E CA -0.403 55.992 56.400 -0.007 0.000 0.916 231 E CB 0.780 30.470 29.700 -0.016 0.000 0.989 231 E HN 0.604 nan 8.360 nan 0.000 0.432 232 A N 1.768 124.570 122.820 -0.030 0.000 2.407 232 A HA 0.225 2.829 4.320 -2.860 0.000 0.248 232 A C 0.295 177.861 177.584 -0.030 0.000 1.082 232 A CA -0.431 51.588 52.037 -0.030 0.000 0.785 232 A CB 0.261 19.237 19.000 -0.039 0.000 1.020 232 A HN 0.606 nan 8.150 nan 0.000 0.489 233 S N 1.284 116.970 115.700 -0.023 0.000 2.593 233 S HA 0.435 3.189 4.470 -2.860 0.000 0.269 233 S C 1.257 175.841 174.600 -0.026 0.000 1.334 233 S CA -0.127 58.060 58.200 -0.022 0.000 1.015 233 S CB 1.148 64.339 63.200 -0.015 0.000 0.912 233 S HN 1.627 nan 8.310 nan 0.000 0.541 234 A N 1.359 124.164 122.820 -0.025 0.000 1.978 234 A HA -0.078 2.526 4.320 -2.860 0.000 0.220 234 A C 1.987 179.560 177.584 -0.019 0.000 1.170 234 A CA 1.805 53.827 52.037 -0.025 0.000 0.636 234 A CB -1.099 17.889 19.000 -0.021 0.000 0.810 234 A HN 0.907 nan 8.150 nan 0.000 0.448 235 E N -0.076 120.116 120.200 -0.013 0.000 2.110 235 E HA -0.185 2.450 4.350 -2.860 0.000 0.193 235 E C 2.205 178.800 176.600 -0.008 0.000 0.988 235 E CA 1.516 57.911 56.400 -0.008 0.000 0.804 235 E CB -0.277 29.421 29.700 -0.005 0.000 0.745 235 E HN 0.761 nan 8.360 nan 0.000 0.458 236 Q N -0.196 119.597 119.800 -0.013 0.000 2.124 236 Q HA -0.137 2.487 4.340 -2.860 0.000 0.202 236 Q C 1.965 177.956 176.000 -0.015 0.000 0.977 236 Q CA 0.927 56.721 55.803 -0.015 0.000 0.850 236 Q CB -0.048 28.678 28.738 -0.019 0.000 0.901 236 Q HN 0.285 nan 8.270 nan 0.000 0.429 237 I N 0.660 121.218 120.570 -0.020 0.000 2.179 237 I HA -0.220 2.234 4.170 -2.860 0.000 0.242 237 I C 2.363 178.473 176.117 -0.012 0.000 1.088 237 I CA 1.347 62.634 61.300 -0.022 0.000 1.357 237 I CB -1.619 36.361 38.000 -0.033 0.000 1.051 237 I HN 0.121 nan 8.210 nan 0.000 0.409 238 A N 0.675 123.488 122.820 -0.012 0.000 1.940 238 A HA -0.227 2.378 4.320 -2.860 0.000 0.219 238 A C 1.988 179.576 177.584 0.007 0.000 1.176 238 A CA 1.886 53.918 52.037 -0.008 0.000 0.631 238 A CB -0.635 18.361 19.000 -0.008 0.000 0.814 238 A HN 0.363 nan 8.150 nan 0.000 0.446 239 D N 0.152 120.559 120.400 0.012 0.000 2.133 239 D HA -0.132 2.792 4.640 -2.860 0.000 0.195 239 D C 2.208 178.545 176.300 0.061 0.000 0.997 239 D CA 1.675 55.692 54.000 0.028 0.000 0.840 239 D CB -0.388 40.418 40.800 0.011 0.000 0.947 239 D HN 0.452 nan 8.370 nan 0.000 0.452 240 A N 0.421 123.270 122.820 0.049 0.000 1.930 240 A HA -0.094 2.510 4.320 -2.860 0.000 0.217 240 A C 2.544 180.197 177.584 0.115 0.000 1.175 240 A CA 0.965 53.057 52.037 0.093 0.000 0.627 240 A CB -0.553 18.476 19.000 0.048 0.000 0.815 240 A HN 0.144 nan 8.150 nan 0.000 0.443 241 V N 0.653 120.594 119.914 0.045 0.000 2.295 241 V HA -0.241 2.163 4.120 -2.860 0.000 0.246 241 V C 2.429 178.523 176.094 -0.001 0.000 1.049 241 V CA 1.710 64.013 62.300 0.003 0.000 1.024 241 V CB -0.661 31.142 31.823 -0.033 0.000 0.648 241 V HN 0.507 nan 8.190 nan 0.000 0.447 242 I N -0.283 120.299 120.570 0.022 0.000 2.208 242 I HA -0.253 2.201 4.170 -2.860 0.000 0.245 242 I C 2.381 178.545 176.117 0.077 0.000 1.097 242 I CA 1.918 63.235 61.300 0.028 0.000 1.363 242 I CB -1.194 36.835 38.000 0.049 0.000 1.051 242 I HN 0.389 nan 8.210 nan 0.000 0.413 243 F N 1.941 121.885 119.950 -0.009 0.000 2.069 243 F HA -0.214 4.321 4.527 0.014 0.000 0.298 243 F C 2.374 178.176 175.800 0.003 0.000 1.113 243 F CA 1.680 59.681 58.000 0.002 0.000 1.214 243 F CB -0.636 38.364 39.000 -0.001 0.000 0.978 243 F HN -0.078 nan 8.300 nan 0.000 0.474 244 L N 0.170 121.280 121.223 -0.187 0.000 2.131 244 L HA -0.173 2.451 4.340 -2.860 0.000 0.210 244 L C 2.490 179.224 176.870 -0.227 0.000 1.092 244 L CA 1.298 55.965 54.840 -0.288 0.000 0.759 244 L CB -0.806 41.199 42.059 -0.090 0.000 0.903 244 L HN 0.318 nan 8.230 nan 0.000 0.435 245 V N -3.653 116.175 119.914 -0.142 0.000 2.871 245 V HA 0.013 2.417 4.120 -2.860 0.000 0.256 245 V C 1.532 177.599 176.094 -0.046 0.000 1.082 245 V CA 0.460 62.707 62.300 -0.089 0.000 1.105 245 V CB -0.667 31.091 31.823 -0.107 0.000 0.713 245 V HN 0.420 nan 8.190 nan 0.000 0.473 246 S N 0.899 116.548 115.700 -0.085 0.000 2.608 246 S HA 0.454 3.208 4.470 -2.860 0.000 0.261 246 S C 1.469 176.022 174.600 -0.077 0.000 1.314 246 S CA 0.192 58.368 58.200 -0.040 0.000 0.992 246 S CB 0.889 64.083 63.200 -0.010 0.000 0.935 246 S HN 0.702 nan 8.310 nan 0.000 0.564 247 G N 0.376 109.161 108.800 -0.024 0.000 2.535 247 G HA2 -0.067 2.177 3.960 -2.860 0.000 0.218 247 G HA3 -0.067 2.177 3.960 -2.860 0.000 0.218 247 G C 1.128 176.012 174.900 -0.027 0.000 1.122 247 G CA 0.486 45.575 45.100 -0.019 0.000 0.769 247 G HN 0.712 nan 8.290 nan 0.000 0.549 248 S N 0.044 115.721 115.700 -0.039 0.000 2.607 248 S HA 0.295 3.049 4.470 -2.860 0.000 0.224 248 S C 1.713 176.234 174.600 -0.131 0.000 0.969 248 S CA 0.549 58.758 58.200 0.015 0.000 0.927 248 S CB 0.239 63.562 63.200 0.206 0.000 0.772 248 S HN 0.539 nan 8.310 nan 0.000 0.533 249 A N 0.293 122.921 122.820 -0.321 0.000 2.616 249 A HA 0.309 2.913 4.320 -2.860 0.000 0.294 249 A C 1.368 178.866 177.584 -0.143 0.000 1.091 249 A CA -0.376 51.427 52.037 -0.391 0.000 0.971 249 A CB 0.159 18.678 19.000 -0.802 0.000 1.222 249 A HN 0.130 nan 8.150 nan 0.000 0.521 250 Q N -1.208 118.565 119.800 -0.045 0.000 2.291 250 Q HA -0.148 2.476 4.340 -2.860 0.000 0.206 250 Q C 0.776 176.826 176.000 0.084 0.000 0.976 250 Q CA 1.366 57.179 55.803 0.017 0.000 0.875 250 Q CB -0.266 28.497 28.738 0.041 0.000 0.927 250 Q HN 0.851 nan 8.270 nan 0.000 0.450 251 Y N -0.225 120.056 120.300 -0.031 0.000 2.458 251 Y HA 0.256 3.080 4.550 -2.877 0.000 0.256 251 Y C 0.327 176.221 175.900 -0.011 0.000 1.159 251 Y CA -0.393 57.700 58.100 -0.011 0.000 1.261 251 Y CB 0.666 39.128 38.460 0.003 0.000 1.119 251 Y HN -0.111 nan 8.280 nan 0.000 0.524 252 I N 1.053 121.631 120.570 0.013 0.000 2.312 252 I HA 0.229 2.683 4.170 -2.860 0.000 0.291 252 I C 0.071 176.143 176.117 -0.074 0.000 1.031 252 I CA 0.004 61.292 61.300 -0.021 0.000 1.293 252 I CB 1.061 39.055 38.000 -0.009 0.000 1.403 252 I HN -0.074 nan 8.210 nan 0.000 0.484 253 T N 3.644 118.146 114.554 -0.086 0.000 2.956 253 T HA 0.540 3.174 4.350 -2.860 0.000 0.312 253 T C 0.382 175.050 174.700 -0.053 0.000 1.151 253 T CA 0.298 62.353 62.100 -0.074 0.000 1.024 253 T CB 1.487 70.303 68.868 -0.087 0.000 1.140 253 T HN 0.932 nan 8.240 nan 0.000 0.473 254 G N 2.384 111.161 108.800 -0.037 0.000 2.143 254 G HA2 -0.201 2.043 3.960 -2.860 0.000 0.248 254 G HA3 -0.201 2.043 3.960 -2.860 0.000 0.248 254 G C 0.097 174.989 174.900 -0.013 0.000 0.991 254 G CA 0.403 45.489 45.100 -0.024 0.000 0.689 254 G HN 0.946 nan 8.290 nan 0.000 0.522 255 S N -0.370 115.324 115.700 -0.009 0.000 2.525 255 S HA 0.752 3.506 4.470 -2.860 0.000 0.290 255 S C 0.152 174.755 174.600 0.005 0.000 1.152 255 S CA -0.465 57.740 58.200 0.009 0.000 1.072 255 S CB 1.678 64.897 63.200 0.032 0.000 1.027 255 S HN 0.371 nan 8.310 nan 0.000 0.500 256 I N 3.071 123.644 120.570 0.006 0.000 2.382 256 I HA 0.385 2.839 4.170 -2.860 0.000 0.286 256 I C -0.739 175.384 176.117 0.009 0.000 1.002 256 I CA -0.407 60.891 61.300 -0.002 0.000 1.135 256 I CB 1.196 39.183 38.000 -0.021 0.000 1.288 256 I HN 0.452 nan 8.210 nan 0.000 0.448 257 I N 6.796 127.378 120.570 0.020 0.000 2.312 257 I HA 0.214 2.668 4.170 -2.860 0.000 0.291 257 I C 0.332 176.450 176.117 0.001 0.000 1.031 257 I CA -0.587 60.727 61.300 0.024 0.000 1.293 257 I CB 0.515 38.548 38.000 0.055 0.000 1.403 257 I HN 0.441 nan 8.210 nan 0.000 0.484 258 K N 5.296 125.692 120.400 -0.007 0.000 2.350 258 K HA 0.335 2.939 4.320 -2.860 0.000 0.279 258 K C -0.640 175.949 176.600 -0.019 0.000 1.027 258 K CA -0.207 56.070 56.287 -0.017 0.000 0.969 258 K CB 1.339 33.830 32.500 -0.015 0.000 0.954 258 K HN 0.360 nan 8.250 nan 0.000 0.474 259 V N 4.156 124.055 119.914 -0.025 0.000 2.383 259 V HA 0.055 2.459 4.120 -2.860 0.000 0.264 259 V C -0.292 175.782 176.094 -0.032 0.000 1.001 259 V CA -0.496 61.788 62.300 -0.027 0.000 0.828 259 V CB 0.556 32.363 31.823 -0.027 0.000 1.069 259 V HN 0.920 nan 8.190 nan 0.000 0.451 260 D N 1.590 121.975 120.400 -0.026 0.000 2.516 260 D HA 0.140 3.064 4.640 -2.860 0.000 0.241 260 D C 1.319 177.612 176.300 -0.012 0.000 1.246 260 D CA 0.458 54.443 54.000 -0.024 0.000 0.808 260 D CB 0.670 41.457 40.800 -0.021 0.000 1.147 260 D HN 0.667 nan 8.370 nan 0.000 0.527 261 G N 0.665 109.457 108.800 -0.013 0.000 2.258 261 G HA2 -0.079 2.166 3.960 -2.860 0.000 0.274 261 G HA3 -0.079 2.166 3.960 -2.860 0.000 0.274 261 G C 1.275 176.173 174.900 -0.003 0.000 1.021 261 G CA 0.874 45.969 45.100 -0.008 0.000 0.798 261 G HN 1.462 nan 8.290 nan 0.000 0.507 262 G N -1.875 106.924 108.800 -0.002 0.000 2.176 262 G HA2 -0.165 2.079 3.960 -2.860 0.000 0.253 262 G HA3 -0.165 2.079 3.960 -2.860 0.000 0.253 262 G C 1.168 176.073 174.900 0.008 0.000 0.979 262 G CA 1.018 46.118 45.100 0.001 0.000 0.641 262 G HN 1.562 nan 8.290 nan 0.000 0.530 263 L N 2.165 123.398 121.223 0.018 0.000 2.042 263 L HA 0.002 2.626 4.340 -2.860 0.000 0.210 263 L C 2.892 179.788 176.870 0.044 0.000 1.076 263 L CA 3.356 58.221 54.840 0.041 0.000 0.749 263 L CB -0.558 41.540 42.059 0.065 0.000 0.893 263 L HN 0.779 nan 8.230 nan 0.000 0.432 264 S N -1.589 114.130 115.700 0.032 0.000 2.507 264 S HA -0.085 2.669 4.470 -2.860 0.000 0.235 264 S C 1.790 176.410 174.600 0.033 0.000 0.988 264 S CA 0.939 59.161 58.200 0.036 0.000 0.944 264 S CB -0.748 62.465 63.200 0.022 0.000 0.762 264 S HN 0.527 nan 8.310 nan 0.000 0.526 265 L N 1.224 122.460 121.223 0.022 0.000 2.509 265 L HA 0.228 2.852 4.340 -2.860 0.000 0.222 265 L C 0.040 176.916 176.870 0.010 0.000 1.123 265 L CA -0.062 54.790 54.840 0.020 0.000 0.856 265 L CB -0.094 41.972 42.059 0.011 0.000 0.985 265 L HN 0.184 nan 8.230 nan 0.000 0.456 266 V N 0.703 120.612 119.914 -0.009 0.000 2.408 266 V HA 0.062 2.466 4.120 -2.860 0.000 0.267 266 V C 0.164 176.226 176.094 -0.053 0.000 1.047 266 V CA -0.834 61.417 62.300 -0.082 0.000 0.937 266 V CB 0.221 31.993 31.823 -0.086 0.000 0.999 266 V HN 0.359 nan 8.190 nan 0.000 0.472 267 H N 3.598 122.678 119.070 0.017 0.000 2.671 267 H HA 0.665 3.505 4.556 -2.860 0.000 0.372 267 H C 0.477 175.809 175.328 0.007 0.000 1.227 267 H CA 0.063 56.120 56.048 0.015 0.000 1.426 267 H CB 0.357 30.126 29.762 0.011 0.000 1.480 267 H HN 0.747 nan 8.280 nan 0.000 0.611 268 A N 0.000 122.964 122.820 0.241 0.000 2.254 268 A HA 0.000 2.604 4.320 -2.860 0.000 0.244 268 A CA 0.000 52.125 52.037 0.146 0.000 0.836 268 A CB 0.000 19.058 19.000 0.097 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486