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 3jq6_1_A 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 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 0.000 176.540 176.600 -0.100 0.000 1.382 2 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 2 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 3 A N 3.453 126.197 122.820 -0.128 0.000 2.388 3 A HA 0.590 4.914 4.320 0.007 0.000 0.257 3 A C -2.091 175.351 177.584 -0.237 0.000 1.095 3 A CA -0.870 51.044 52.037 -0.206 0.000 0.791 3 A CB -0.107 18.761 19.000 -0.221 0.000 1.029 3 A HN 0.196 nan 8.150 nan 0.000 0.489 4 P HA 0.426 nan 4.420 nan 0.000 0.274 4 P C -0.595 176.586 177.300 -0.197 0.000 1.246 4 P CA -0.061 62.864 63.100 -0.292 0.000 0.795 4 P CB 1.091 32.516 31.700 -0.459 0.000 1.006 5 A N 0.327 123.137 122.820 -0.017 0.000 2.386 5 A HA 0.757 5.082 4.320 0.007 0.000 0.311 5 A C -0.921 176.770 177.584 0.177 0.000 1.068 5 A CA -0.634 51.406 52.037 0.004 0.000 0.743 5 A CB 1.444 20.412 19.000 -0.052 0.000 1.258 5 A HN 0.610 nan 8.150 nan 0.000 0.429 6 A N 0.989 123.893 122.820 0.139 0.000 2.401 6 A HA 0.733 5.058 4.320 0.007 0.000 0.310 6 A C -1.052 176.585 177.584 0.087 0.000 1.075 6 A CA -0.493 51.586 52.037 0.068 0.000 0.746 6 A CB 1.474 20.399 19.000 -0.125 0.000 1.277 6 A HN 1.195 nan 8.150 nan 0.000 0.425 7 V N 1.855 121.814 119.914 0.075 0.000 2.398 7 V HA 0.494 4.618 4.120 0.007 0.000 0.286 7 V C -0.500 175.613 176.094 0.031 0.000 1.026 7 V CA -0.401 61.950 62.300 0.086 0.000 0.868 7 V CB 1.479 33.362 31.823 0.100 0.000 0.982 7 V HN 0.641 nan 8.190 nan 0.000 0.443 8 V N 4.112 124.062 119.914 0.060 0.000 2.409 8 V HA 0.446 4.570 4.120 0.007 0.000 0.291 8 V C 0.380 176.537 176.094 0.105 0.000 1.020 8 V CA -0.584 61.742 62.300 0.045 0.000 0.848 8 V CB 1.987 33.831 31.823 0.034 0.000 0.990 8 V HN 0.999 nan 8.190 nan 0.000 0.430 9 T N 0.718 115.314 114.554 0.069 0.000 2.909 9 T HA 0.544 4.898 4.350 0.007 0.000 0.289 9 T C 0.990 175.834 174.700 0.241 0.000 1.005 9 T CA 0.294 62.474 62.100 0.133 0.000 1.084 9 T CB 1.363 70.164 68.868 -0.112 0.000 0.975 9 T HN 1.927 nan 8.240 nan 0.000 0.509 10 G N 1.082 110.176 108.800 0.491 0.000 2.371 10 G HA2 -0.008 3.956 3.960 0.007 0.000 0.299 10 G HA3 -0.008 3.956 3.960 0.007 0.000 0.299 10 G C 0.639 175.637 174.900 0.164 0.000 1.014 10 G CA 0.004 45.269 45.100 0.276 0.000 1.097 10 G HN 1.540 nan 8.290 nan 0.000 0.512 11 A N -0.868 122.048 122.820 0.159 0.000 2.308 11 A HA 0.722 5.046 4.320 0.007 0.000 0.217 11 A C 2.305 179.926 177.584 0.061 0.000 1.216 11 A CA 1.227 53.323 52.037 0.097 0.000 0.864 11 A CB -0.021 19.039 19.000 0.101 0.000 0.902 11 A HN 1.723 nan 8.150 nan 0.000 0.499 12 A N -0.100 122.758 122.820 0.063 0.000 2.014 12 A HA 0.146 4.470 4.320 0.007 0.000 0.218 12 A C 1.092 178.673 177.584 -0.005 0.000 1.163 12 A CA 0.959 53.000 52.037 0.006 0.000 0.652 12 A CB 0.075 19.062 19.000 -0.023 0.000 0.808 12 A HN 0.405 nan 8.150 nan 0.000 0.449 13 K N -2.321 118.087 120.400 0.015 0.000 2.495 13 K HA 0.565 4.889 4.320 0.007 0.000 0.268 13 K C -0.136 176.468 176.600 0.007 0.000 1.008 13 K CA -0.991 55.299 56.287 0.005 0.000 0.882 13 K CB 2.115 34.620 32.500 0.008 0.000 1.443 13 K HN 0.265 nan 8.250 nan 0.000 0.447 14 R N -0.392 120.105 120.500 -0.004 0.000 3.910 14 R HA -0.309 4.035 4.340 0.007 0.000 0.415 14 R C 1.569 177.862 176.300 -0.013 0.000 0.241 14 R CA 1.534 57.627 56.100 -0.011 0.000 1.327 14 R CB -1.566 28.727 30.300 -0.013 0.000 1.012 14 R HN 0.634 nan 8.270 nan 0.000 0.557 15 I N 0.573 121.132 120.570 -0.019 0.000 2.226 15 I HA -0.187 3.987 4.170 0.007 0.000 0.245 15 I C 2.526 178.638 176.117 -0.009 0.000 1.100 15 I CA 1.873 63.161 61.300 -0.021 0.000 1.374 15 I CB -0.644 37.335 38.000 -0.035 0.000 1.057 15 I HN 0.762 nan 8.210 nan 0.000 0.413 16 G N 0.505 109.309 108.800 0.005 0.000 2.418 16 G HA2 -0.282 3.683 3.960 0.007 0.000 0.217 16 G HA3 -0.282 3.683 3.960 0.007 0.000 0.217 16 G C 1.778 176.688 174.900 0.016 0.000 1.158 16 G CA 0.650 45.762 45.100 0.019 0.000 0.771 16 G HN 0.276 nan 8.290 nan 0.000 0.545 17 R N 0.539 121.047 120.500 0.012 0.000 2.083 17 R HA -0.021 4.323 4.340 0.007 0.000 0.237 17 R C 2.877 179.175 176.300 -0.002 0.000 1.137 17 R CA 1.548 57.651 56.100 0.004 0.000 0.951 17 R CB -0.429 29.869 30.300 -0.004 0.000 0.851 17 R HN 0.284 nan 8.270 nan 0.000 0.434 18 A N 1.006 123.823 122.820 -0.005 0.000 1.940 18 A HA -0.153 4.172 4.320 0.007 0.000 0.219 18 A C 2.150 179.731 177.584 -0.004 0.000 1.176 18 A CA 1.491 53.525 52.037 -0.005 0.000 0.631 18 A CB -0.491 18.504 19.000 -0.009 0.000 0.814 18 A HN 0.375 nan 8.150 nan 0.000 0.446 19 I N -0.294 120.270 120.570 -0.010 0.000 2.142 19 I HA -0.280 3.894 4.170 0.007 0.000 0.240 19 I C 3.009 179.114 176.117 -0.020 0.000 1.078 19 I CA 1.110 62.397 61.300 -0.021 0.000 1.343 19 I CB -0.431 37.551 38.000 -0.031 0.000 1.046 19 I HN 0.347 nan 8.210 nan 0.000 0.405 20 A N 0.438 123.256 122.820 -0.004 0.000 1.883 20 A HA -0.179 4.145 4.320 0.007 0.000 0.217 20 A C 2.459 180.065 177.584 0.036 0.000 1.186 20 A CA 2.015 54.059 52.037 0.012 0.000 0.624 20 A CB -1.080 17.933 19.000 0.022 0.000 0.822 20 A HN 0.249 nan 8.150 nan 0.000 0.444 21 V N -0.197 119.730 119.914 0.021 0.000 2.295 21 V HA -0.263 3.861 4.120 0.007 0.000 0.246 21 V C 2.554 178.695 176.094 0.077 0.000 1.049 21 V CA 2.483 64.804 62.300 0.035 0.000 1.024 21 V CB -0.578 31.251 31.823 0.009 0.000 0.648 21 V HN 0.634 nan 8.190 nan 0.000 0.447 22 K N -0.514 119.913 120.400 0.044 0.000 2.062 22 K HA -0.066 4.259 4.320 0.007 0.000 0.205 22 K C 2.116 178.749 176.600 0.055 0.000 1.051 22 K CA 1.111 57.425 56.287 0.044 0.000 0.941 22 K CB -0.157 32.355 32.500 0.021 0.000 0.719 22 K HN 0.343 nan 8.250 nan 0.000 0.440 23 L N 0.146 121.380 121.223 0.019 0.000 2.012 23 L HA -0.265 4.080 4.340 0.007 0.000 0.210 23 L C 2.712 179.677 176.870 0.158 0.000 1.073 23 L CA 1.541 56.375 54.840 -0.010 0.000 0.748 23 L CB -0.738 41.198 42.059 -0.205 0.000 0.891 23 L HN 0.443 nan 8.230 nan 0.000 0.431 24 H N 0.399 119.499 119.070 0.051 0.000 2.353 24 H HA -0.219 4.340 4.556 0.004 0.000 0.298 24 H C 2.194 177.552 175.328 0.051 0.000 1.103 24 H CA 2.097 58.177 56.048 0.054 0.000 1.293 24 H CB 0.159 29.935 29.762 0.023 0.000 1.372 24 H HN 0.458 nan 8.280 nan 0.000 0.501 25 Q N -0.604 119.281 119.800 0.140 0.000 2.170 25 Q HA -0.082 4.262 4.340 0.007 0.000 0.203 25 Q C 2.016 178.033 176.000 0.028 0.000 0.976 25 Q CA 1.766 57.614 55.803 0.074 0.000 0.858 25 Q CB 0.168 28.957 28.738 0.084 0.000 0.907 25 Q HN 0.403 nan 8.270 nan 0.000 0.433 26 T N -1.225 113.371 114.554 0.069 0.000 3.085 26 T HA 0.062 4.416 4.350 0.007 0.000 0.263 26 T C 1.073 175.787 174.700 0.025 0.000 1.127 26 T CA 0.925 63.076 62.100 0.085 0.000 1.103 26 T CB 0.206 69.183 68.868 0.182 0.000 0.921 26 T HN 0.599 nan 8.240 nan 0.000 0.510 27 G N -0.012 108.763 108.800 -0.041 0.000 2.192 27 G HA2 -0.180 3.784 3.960 0.007 0.000 0.193 27 G HA3 -0.180 3.784 3.960 0.007 0.000 0.193 27 G C -0.131 174.625 174.900 -0.240 0.000 0.999 27 G CA -0.768 44.227 45.100 -0.175 0.000 0.659 27 G HN 0.475 nan 8.290 nan 0.000 0.503 28 Y N 1.397 121.587 120.300 -0.182 0.000 2.304 28 Y HA 0.596 5.150 4.550 0.007 0.000 0.327 28 Y C 1.479 177.229 175.900 -0.251 0.000 1.209 28 Y CA -0.189 57.802 58.100 -0.182 0.000 1.299 28 Y CB 0.601 38.996 38.460 -0.108 0.000 1.249 28 Y HN 0.093 nan 8.280 nan 0.000 0.519 29 R N 1.809 122.174 120.500 -0.225 0.000 2.410 29 R HA 0.556 4.900 4.340 0.007 0.000 0.288 29 R C -1.065 175.032 176.300 -0.339 0.000 1.051 29 R CA -0.801 55.000 56.100 -0.498 0.000 1.021 29 R CB 0.931 30.482 30.300 -1.247 0.000 1.032 29 R HN 0.515 nan 8.270 nan 0.000 0.481 30 V N -0.686 119.165 119.914 -0.105 0.000 2.656 30 V HA 0.501 4.625 4.120 0.007 0.000 0.307 30 V C -0.344 175.940 176.094 0.317 0.000 1.051 30 V CA -0.999 61.373 62.300 0.120 0.000 0.893 30 V CB 2.060 33.955 31.823 0.121 0.000 0.999 30 V HN 0.394 nan 8.190 nan 0.000 0.426 31 V N 5.828 125.924 119.914 0.303 0.000 2.385 31 V HA 0.425 4.549 4.120 0.007 0.000 0.269 31 V C 0.219 176.428 176.094 0.191 0.000 1.043 31 V CA -0.178 62.281 62.300 0.264 0.000 0.906 31 V CB 1.119 33.079 31.823 0.228 0.000 0.995 31 V HN 0.793 nan 8.190 nan 0.000 0.467 32 I N 5.881 126.558 120.570 0.180 0.000 2.269 32 I HA 0.235 4.410 4.170 0.007 0.000 0.293 32 I C 0.549 176.794 176.117 0.213 0.000 1.106 32 I CA -0.164 61.234 61.300 0.164 0.000 1.248 32 I CB 0.054 38.124 38.000 0.118 0.000 1.444 32 I HN 0.668 nan 8.210 nan 0.000 0.497 33 H N 8.061 127.214 119.070 0.138 0.000 2.562 33 H HA 0.306 4.866 4.556 0.007 0.000 0.352 33 H C -1.452 174.000 175.328 0.207 0.000 1.125 33 H CA -0.043 56.079 56.048 0.124 0.000 1.379 33 H CB 1.227 31.024 29.762 0.058 0.000 1.464 33 H HN 0.576 nan 8.280 nan 0.000 0.563 34 Y N 1.901 121.658 120.300 -0.905 0.000 2.670 34 Y HA 0.251 4.805 4.550 0.007 0.000 0.334 34 Y C 0.147 175.733 175.900 -0.523 0.000 1.185 34 Y CA -0.902 56.859 58.100 -0.565 0.000 1.053 34 Y CB 1.068 39.407 38.460 -0.201 0.000 1.298 34 Y HN 0.704 nan 8.280 nan 0.000 0.459 35 H N 0.149 119.081 119.070 -0.230 0.000 2.336 35 H HA 0.267 4.827 4.556 0.007 0.000 0.307 35 H C 0.075 175.428 175.328 0.043 0.000 1.056 35 H CA 0.522 56.474 56.048 -0.159 0.000 1.471 35 H CB 0.606 30.383 29.762 0.025 0.000 1.502 35 H HN 0.727 nan 8.280 nan 0.000 0.630 36 N N 0.304 118.984 118.700 -0.033 0.000 2.348 36 N HA 0.035 4.780 4.740 0.007 0.000 0.183 36 N C 0.055 175.622 175.510 0.095 0.000 1.094 36 N CA 0.203 53.212 53.050 -0.068 0.000 0.885 36 N CB 0.781 39.150 38.487 -0.197 0.000 1.065 36 N HN 0.036 nan 8.380 nan 0.000 0.472 37 S N 1.363 117.149 115.700 0.144 0.000 3.983 37 S HA 0.308 4.782 4.470 0.007 0.000 0.194 37 S C 1.367 175.740 174.600 -0.377 0.000 1.464 37 S CA -0.323 57.849 58.200 -0.046 0.000 1.021 37 S CB 0.246 63.434 63.200 -0.020 0.000 1.424 37 S HN 0.313 nan 8.310 nan 0.000 0.473 38 A N 2.170 124.742 122.820 -0.414 0.000 1.877 38 A HA -0.135 4.189 4.320 0.007 0.000 0.216 38 A C 2.052 179.362 177.584 -0.456 0.000 1.186 38 A CA 1.115 52.720 52.037 -0.721 0.000 0.620 38 A CB -0.269 18.605 19.000 -0.210 0.000 0.822 38 A HN 0.620 nan 8.150 nan 0.000 0.443 39 E N -0.281 119.772 120.200 -0.246 0.000 2.072 39 E HA -0.090 4.264 4.350 0.007 0.000 0.191 39 E C 2.308 178.808 176.600 -0.166 0.000 0.985 39 E CA 0.918 57.219 56.400 -0.165 0.000 0.801 39 E CB -0.277 29.363 29.700 -0.101 0.000 0.750 39 E HN 0.609 nan 8.360 nan 0.000 0.452 40 A N 1.606 124.324 122.820 -0.170 0.000 1.930 40 A HA -0.025 4.299 4.320 0.007 0.000 0.217 40 A C 2.390 179.879 177.584 -0.159 0.000 1.175 40 A CA 1.456 53.413 52.037 -0.132 0.000 0.627 40 A CB -0.481 18.462 19.000 -0.095 0.000 0.815 40 A HN 0.271 nan 8.150 nan 0.000 0.443 41 A N -0.406 122.251 122.820 -0.271 0.000 1.858 41 A HA -0.036 4.289 4.320 0.007 0.000 0.216 41 A C 2.221 179.698 177.584 -0.178 0.000 1.190 41 A CA 1.883 53.764 52.037 -0.260 0.000 0.617 41 A CB -1.041 17.626 19.000 -0.554 0.000 0.827 41 A HN 0.398 nan 8.150 nan 0.000 0.443 42 V N -0.328 119.460 119.914 -0.211 0.000 2.343 42 V HA -0.211 3.913 4.120 0.007 0.000 0.247 42 V C 2.816 178.861 176.094 -0.081 0.000 1.051 42 V CA 2.295 64.525 62.300 -0.116 0.000 1.036 42 V CB -0.763 30.995 31.823 -0.108 0.000 0.654 42 V HN 0.672 nan 8.190 nan 0.000 0.451 43 S N -0.161 115.484 115.700 -0.090 0.000 2.368 43 S HA -0.202 4.272 4.470 0.007 0.000 0.225 43 S C 1.956 176.519 174.600 -0.061 0.000 1.030 43 S CA 2.017 60.177 58.200 -0.067 0.000 0.999 43 S CB -0.343 62.818 63.200 -0.066 0.000 0.844 43 S HN 0.450 nan 8.310 nan 0.000 0.459 44 L N 1.791 122.973 121.223 -0.068 0.000 2.046 44 L HA 0.125 4.470 4.340 0.007 0.000 0.208 44 L C 2.465 179.294 176.870 -0.068 0.000 1.077 44 L CA 2.096 56.897 54.840 -0.065 0.000 0.747 44 L CB -1.198 40.827 42.059 -0.057 0.000 0.896 44 L HN 0.313 nan 8.230 nan 0.000 0.432 45 A N -0.571 122.221 122.820 -0.047 0.000 1.883 45 A HA -0.302 4.022 4.320 0.007 0.000 0.217 45 A C 2.078 179.645 177.584 -0.029 0.000 1.186 45 A CA 1.970 53.992 52.037 -0.024 0.000 0.624 45 A CB -1.143 17.861 19.000 0.007 0.000 0.822 45 A HN 0.606 nan 8.150 nan 0.000 0.444 46 D N -0.526 119.856 120.400 -0.030 0.000 2.106 46 D HA -0.240 4.405 4.640 0.007 0.000 0.191 46 D C 1.959 178.240 176.300 -0.032 0.000 0.997 46 D CA 1.829 55.816 54.000 -0.022 0.000 0.834 46 D CB -0.308 40.477 40.800 -0.025 0.000 0.956 46 D HN 0.618 nan 8.370 nan 0.000 0.448 47 E N -0.360 119.811 120.200 -0.049 0.000 2.049 47 E HA -0.202 4.152 4.350 0.007 0.000 0.198 47 E C 2.418 178.963 176.600 -0.091 0.000 1.007 47 E CA 1.156 57.521 56.400 -0.058 0.000 0.809 47 E CB -0.252 29.411 29.700 -0.062 0.000 0.749 47 E HN 0.387 nan 8.360 nan 0.000 0.450 48 L N 0.836 121.953 121.223 -0.178 0.000 2.046 48 L HA -0.176 4.168 4.340 0.007 0.000 0.208 48 L C 2.392 179.193 176.870 -0.114 0.000 1.077 48 L CA 0.892 55.500 54.840 -0.387 0.000 0.747 48 L CB -0.595 41.033 42.059 -0.718 0.000 0.896 48 L HN 0.177 nan 8.230 nan 0.000 0.432 49 N N 0.458 119.145 118.700 -0.023 0.000 2.223 49 N HA -0.153 4.592 4.740 0.007 0.000 0.185 49 N C 1.760 177.302 175.510 0.053 0.000 1.016 49 N CA 1.104 54.188 53.050 0.057 0.000 0.863 49 N CB -0.065 38.453 38.487 0.053 0.000 0.983 49 N HN 0.360 nan 8.380 nan 0.000 0.429 50 K N 0.575 120.990 120.400 0.025 0.000 2.148 50 K HA -0.119 4.206 4.320 0.007 0.000 0.204 50 K C 1.774 178.401 176.600 0.045 0.000 1.050 50 K CA 0.845 57.148 56.287 0.027 0.000 0.942 50 K CB 0.085 32.591 32.500 0.010 0.000 0.724 50 K HN 0.028 nan 8.250 nan 0.000 0.446 51 E N 0.680 120.920 120.200 0.068 0.000 2.046 51 E HA -0.025 4.330 4.350 0.007 0.000 0.190 51 E C -0.235 176.435 176.600 0.117 0.000 0.982 51 E CA 1.198 57.663 56.400 0.109 0.000 0.800 51 E CB 0.400 30.209 29.700 0.182 0.000 0.756 51 E HN 0.031 nan 8.360 nan 0.000 0.449 52 R N -0.186 120.408 120.500 0.158 0.000 2.515 52 R HA 0.393 4.737 4.340 0.007 0.000 0.291 52 R C -1.018 175.347 176.300 0.109 0.000 1.046 52 R CA -0.461 55.697 56.100 0.098 0.000 0.914 52 R CB 2.106 32.429 30.300 0.038 0.000 1.191 52 R HN -0.079 nan 8.270 nan 0.000 0.435 53 S N 2.838 118.582 115.700 0.073 0.000 2.552 53 S HA 0.002 4.477 4.470 0.007 0.000 0.289 53 S C 0.566 175.224 174.600 0.096 0.000 1.304 53 S CA -0.062 58.183 58.200 0.075 0.000 1.063 53 S CB 0.120 63.352 63.200 0.052 0.000 0.848 53 S HN 0.727 nan 8.310 nan 0.000 0.499 54 N N 0.464 119.236 118.700 0.120 0.000 2.758 54 N HA -0.143 4.601 4.740 0.007 0.000 0.248 54 N C 0.542 176.206 175.510 0.257 0.000 1.076 54 N CA 1.245 54.398 53.050 0.172 0.000 0.696 54 N CB -1.740 36.830 38.487 0.138 0.000 0.979 54 N HN 0.903 nan 8.380 nan 0.000 0.550 55 T N -4.322 110.373 114.554 0.235 0.000 3.043 55 T HA 0.612 4.966 4.350 0.007 0.000 0.272 55 T C 0.327 175.176 174.700 0.248 0.000 0.990 55 T CA 0.428 62.631 62.100 0.172 0.000 0.897 55 T CB 0.875 69.831 68.868 0.145 0.000 1.111 55 T HN 0.492 nan 8.240 nan 0.000 0.529 56 A N 1.210 124.229 122.820 0.331 0.000 2.455 56 A HA 0.819 5.143 4.320 0.007 0.000 0.300 56 A C -0.645 177.105 177.584 0.277 0.000 1.040 56 A CA -0.671 51.546 52.037 0.300 0.000 0.697 56 A CB 1.837 20.903 19.000 0.110 0.000 1.265 56 A HN 1.011 nan 8.150 nan 0.000 0.407 57 V N -0.059 120.016 119.914 0.267 0.000 3.130 57 V HA 0.950 5.074 4.120 0.007 0.000 0.310 57 V C -0.095 176.077 176.094 0.129 0.000 1.158 57 V CA -0.420 61.957 62.300 0.129 0.000 1.029 57 V CB 1.201 33.029 31.823 0.007 0.000 1.057 57 V HN 1.862 nan 8.190 nan 0.000 0.436 58 V N -0.832 119.147 119.914 0.109 0.000 2.881 58 V HA 0.903 5.027 4.120 0.007 0.000 0.316 58 V C -0.251 175.934 176.094 0.151 0.000 1.070 58 V CA -0.428 61.967 62.300 0.159 0.000 0.976 58 V CB 1.303 33.241 31.823 0.192 0.000 1.038 58 V HN 1.632 nan 8.190 nan 0.000 0.446 59 C N 4.234 123.633 119.300 0.165 0.000 2.599 59 C HA 0.469 4.933 4.460 0.007 0.000 0.354 59 C C -0.602 174.331 174.990 -0.096 0.000 1.092 59 C CA -0.291 58.775 59.018 0.080 0.000 1.280 59 C CB 1.011 28.817 27.740 0.111 0.000 1.829 59 C HN 1.114 nan 8.230 nan 0.000 0.454 60 Q N 3.231 122.876 119.800 -0.258 0.000 2.261 60 Q HA 0.722 5.066 4.340 0.007 0.000 0.252 60 Q C -0.546 175.315 176.000 -0.232 0.000 0.915 60 Q CA 0.256 55.663 55.803 -0.660 0.000 0.915 60 Q CB 1.763 30.123 28.738 -0.631 0.000 1.204 60 Q HN 1.060 nan 8.270 nan 0.000 0.421 61 A N 3.671 126.401 122.820 -0.150 0.000 2.555 61 A HA 0.279 4.603 4.320 0.007 0.000 0.297 61 A C -1.459 176.193 177.584 0.114 0.000 1.060 61 A CA -0.793 51.286 52.037 0.069 0.000 0.710 61 A CB 1.243 20.322 19.000 0.131 0.000 1.282 61 A HN 0.681 nan 8.150 nan 0.000 0.399 62 D N 1.552 121.950 120.400 -0.003 0.000 2.351 62 D HA 0.390 5.034 4.640 0.007 0.000 0.251 62 D C 0.372 176.584 176.300 -0.147 0.000 1.137 62 D CA 0.054 53.896 54.000 -0.263 0.000 0.879 62 D CB 0.840 41.548 40.800 -0.154 0.000 1.181 62 D HN 0.399 nan 8.370 nan 0.000 0.448 63 L N 2.783 123.899 121.223 -0.178 0.000 2.769 63 L HA 0.133 4.477 4.340 0.007 0.000 0.240 63 L C 0.735 177.566 176.870 -0.065 0.000 1.163 63 L CA -0.184 54.600 54.840 -0.094 0.000 0.962 63 L CB 0.150 42.154 42.059 -0.093 0.000 1.258 63 L HN 0.279 nan 8.230 nan 0.000 0.513 64 T N 0.681 115.189 114.554 -0.078 0.000 2.946 64 T HA -0.068 4.286 4.350 0.007 0.000 0.311 64 T C 0.421 175.117 174.700 -0.008 0.000 1.063 64 T CA 0.068 62.153 62.100 -0.025 0.000 1.139 64 T CB 0.398 69.258 68.868 -0.013 0.000 0.994 64 T HN 0.133 nan 8.240 nan 0.000 0.547 65 N N 1.703 120.407 118.700 0.007 0.000 2.492 65 N HA 0.311 5.055 4.740 0.007 0.000 0.262 65 N C -0.340 175.178 175.510 0.013 0.000 1.202 65 N CA 0.272 53.329 53.050 0.012 0.000 0.926 65 N CB 0.334 38.828 38.487 0.013 0.000 1.078 65 N HN 0.819 nan 8.380 nan 0.000 0.454 66 S N 1.745 117.453 115.700 0.014 0.000 2.656 66 S HA 0.173 4.647 4.470 0.007 0.000 0.265 66 S C 0.559 175.168 174.600 0.015 0.000 1.132 66 S CA -0.695 57.513 58.200 0.014 0.000 0.819 66 S CB 0.037 63.245 63.200 0.012 0.000 1.119 66 S HN 0.613 nan 8.310 nan 0.000 0.476 67 N N 0.709 119.418 118.700 0.014 0.000 2.364 67 N HA -0.134 4.610 4.740 0.007 0.000 0.183 67 N C 1.598 177.116 175.510 0.014 0.000 1.022 67 N CA 1.970 55.029 53.050 0.014 0.000 0.883 67 N CB -0.824 37.670 38.487 0.011 0.000 0.965 67 N HN 1.158 nan 8.380 nan 0.000 0.438 68 V N -2.860 117.061 119.914 0.012 0.000 3.650 68 V HA 0.167 4.291 4.120 0.007 0.000 0.271 68 V C 2.249 178.348 176.094 0.008 0.000 1.281 68 V CA -0.042 62.264 62.300 0.010 0.000 1.120 68 V CB -0.712 31.117 31.823 0.009 0.000 0.856 68 V HN 0.050 nan 8.190 nan 0.000 0.443 69 L N 1.545 122.775 121.223 0.011 0.000 2.012 69 L HA 0.066 4.410 4.340 0.007 0.000 0.210 69 L C 0.031 176.907 176.870 0.009 0.000 1.073 69 L CA 2.506 57.351 54.840 0.008 0.000 0.748 69 L CB -1.559 40.508 42.059 0.014 0.000 0.891 69 L HN 0.267 nan 8.230 nan 0.000 0.431 70 P HA -0.201 nan 4.420 nan 0.000 0.215 70 P C 1.576 178.875 177.300 -0.003 0.000 1.157 70 P CA 2.167 65.273 63.100 0.011 0.000 0.874 70 P CB -0.222 31.491 31.700 0.022 0.000 0.790 71 A N -0.784 122.036 122.820 -0.000 0.000 1.902 71 A HA -0.193 4.131 4.320 0.007 0.000 0.217 71 A C 2.372 179.955 177.584 -0.001 0.000 1.181 71 A CA 2.240 54.276 52.037 -0.003 0.000 0.623 71 A CB -1.582 17.418 19.000 -0.000 0.000 0.818 71 A HN 0.128 nan 8.150 nan 0.000 0.443 72 S N -0.940 114.760 115.700 -0.001 0.000 2.370 72 S HA -0.206 4.268 4.470 0.007 0.000 0.226 72 S C 1.939 176.536 174.600 -0.006 0.000 1.033 72 S CA 1.518 59.718 58.200 -0.000 0.000 1.011 72 S CB -0.662 62.536 63.200 -0.004 0.000 0.852 72 S HN 0.732 nan 8.310 nan 0.000 0.457 73 C N 1.131 120.422 119.300 -0.016 0.000 2.457 73 C HA 0.015 4.479 4.460 0.007 0.000 0.278 73 C C 2.655 177.642 174.990 -0.005 0.000 1.309 73 C CA 0.383 59.386 59.018 -0.025 0.000 1.735 73 C CB -1.144 26.574 27.740 -0.036 0.000 1.992 73 C HN 0.678 nan 8.230 nan 0.000 0.493 74 E N 0.943 121.138 120.200 -0.007 0.000 2.085 74 E HA -0.220 4.134 4.350 0.007 0.000 0.194 74 E C 1.989 178.600 176.600 0.019 0.000 0.994 74 E CA 1.269 57.667 56.400 -0.002 0.000 0.801 74 E CB 0.008 29.697 29.700 -0.017 0.000 0.743 74 E HN 0.510 nan 8.360 nan 0.000 0.453 75 E N 0.240 120.451 120.200 0.018 0.000 2.152 75 E HA -0.126 4.228 4.350 0.007 0.000 0.192 75 E C 2.170 178.800 176.600 0.050 0.000 0.983 75 E CA 0.605 57.022 56.400 0.029 0.000 0.818 75 E CB -0.109 29.603 29.700 0.020 0.000 0.758 75 E HN 0.465 nan 8.360 nan 0.000 0.467 76 I N 0.905 121.505 120.570 0.049 0.000 2.179 76 I HA -0.258 3.916 4.170 0.007 0.000 0.242 76 I C 2.178 178.356 176.117 0.102 0.000 1.088 76 I CA 0.781 62.122 61.300 0.068 0.000 1.357 76 I CB -0.228 37.788 38.000 0.027 0.000 1.051 76 I HN 0.069 nan 8.210 nan 0.000 0.409 77 I N 0.568 121.209 120.570 0.119 0.000 2.252 77 I HA -0.301 3.873 4.170 0.007 0.000 0.245 77 I C 2.304 178.584 176.117 0.271 0.000 1.102 77 I CA 1.592 63.016 61.300 0.206 0.000 1.385 77 I CB -1.627 36.505 38.000 0.220 0.000 1.064 77 I HN 0.431 nan 8.210 nan 0.000 0.414 78 N N 0.652 119.460 118.700 0.180 0.000 2.149 78 N HA -0.174 4.570 4.740 0.007 0.000 0.188 78 N C 1.890 177.491 175.510 0.151 0.000 1.019 78 N CA 1.502 54.652 53.050 0.167 0.000 0.857 78 N CB 0.240 38.764 38.487 0.063 0.000 0.997 78 N HN 0.212 nan 8.380 nan 0.000 0.426 79 S N 0.042 115.799 115.700 0.095 0.000 2.383 79 S HA -0.176 4.298 4.470 0.007 0.000 0.229 79 S C 2.162 176.756 174.600 -0.010 0.000 1.030 79 S CA 0.832 59.053 58.200 0.035 0.000 1.002 79 S CB -0.494 62.731 63.200 0.041 0.000 0.829 79 S HN 0.542 nan 8.310 nan 0.000 0.467 80 C N 0.703 120.039 119.300 0.060 0.000 2.446 80 C HA -0.012 4.452 4.460 0.007 0.000 0.277 80 C C 2.242 177.194 174.990 -0.065 0.000 1.275 80 C CA 0.423 59.460 59.018 0.031 0.000 1.727 80 C CB -1.609 26.168 27.740 0.061 0.000 2.010 80 C HN 0.582 nan 8.230 nan 0.000 0.486 81 F N 1.035 121.003 119.950 0.030 0.000 2.146 81 F HA -0.039 4.492 4.527 0.008 0.000 0.298 81 F C 2.715 178.496 175.800 -0.032 0.000 1.096 81 F CA 1.600 59.607 58.000 0.012 0.000 1.275 81 F CB -0.479 38.517 39.000 -0.008 0.000 1.008 81 F HN 0.136 nan 8.300 nan 0.000 0.480 82 R N -0.140 120.423 120.500 0.105 0.000 2.115 82 R HA -0.091 4.254 4.340 0.007 0.000 0.230 82 R C 2.280 178.520 176.300 -0.101 0.000 1.111 82 R CA 1.187 57.293 56.100 0.009 0.000 0.976 82 R CB -0.643 29.655 30.300 -0.004 0.000 0.870 82 R HN 0.307 nan 8.270 nan 0.000 0.445 83 A N -0.160 122.495 122.820 -0.275 0.000 1.911 83 A HA 0.038 4.362 4.320 0.007 0.000 0.212 83 A C 1.499 178.783 177.584 -0.501 0.000 1.189 83 A CA 0.739 52.429 52.037 -0.578 0.000 0.639 83 A CB -0.024 18.281 19.000 -1.158 0.000 0.839 83 A HN 0.259 nan 8.150 nan 0.000 0.449 84 F N -2.017 117.930 119.950 -0.004 0.000 2.746 84 F HA 0.383 4.912 4.527 0.003 0.000 0.313 84 F C 1.720 177.494 175.800 -0.042 0.000 1.095 84 F CA 0.372 58.354 58.000 -0.029 0.000 1.224 84 F CB 0.841 39.810 39.000 -0.051 0.000 1.060 84 F HN 0.364 nan 8.300 nan 0.000 0.584 85 G N 2.068 110.934 108.800 0.110 0.000 2.159 85 G HA2 -0.273 3.691 3.960 0.007 0.000 0.256 85 G HA3 -0.273 3.691 3.960 0.007 0.000 0.256 85 G C 0.106 175.054 174.900 0.080 0.000 0.977 85 G CA 0.246 45.419 45.100 0.122 0.000 0.652 85 G HN 0.535 nan 8.290 nan 0.000 0.531 86 R N -2.389 117.989 120.500 -0.204 0.000 2.728 86 R HA 0.632 4.976 4.340 0.007 0.000 0.274 86 R C -1.548 174.263 176.300 -0.815 0.000 1.032 86 R CA -0.441 55.384 56.100 -0.458 0.000 0.866 86 R CB 0.736 30.960 30.300 -0.125 0.000 1.263 86 R HN 0.785 nan 8.270 nan 0.000 0.475 87 C N 1.724 120.542 119.300 -0.804 0.000 2.679 87 C HA 0.422 4.886 4.460 0.007 0.000 0.354 87 C C -0.356 174.608 174.990 -0.044 0.000 1.067 87 C CA -0.305 58.483 59.018 -0.384 0.000 1.317 87 C CB 0.553 28.030 27.740 -0.439 0.000 1.843 87 C HN 1.029 nan 8.230 nan 0.000 0.459 88 D N 2.138 122.624 120.400 0.145 0.000 2.338 88 D HA 0.218 4.863 4.640 0.007 0.000 0.208 88 D C -0.004 176.552 176.300 0.426 0.000 0.997 88 D CA 0.703 54.856 54.000 0.255 0.000 0.880 88 D CB 0.602 41.523 40.800 0.201 0.000 0.980 88 D HN 0.376 nan 8.370 nan 0.000 0.509 89 V N 1.283 121.394 119.914 0.329 0.000 2.760 89 V HA 0.413 4.537 4.120 0.007 0.000 0.309 89 V C -1.471 174.596 176.094 -0.045 0.000 1.077 89 V CA -0.992 61.348 62.300 0.067 0.000 0.910 89 V CB 2.581 34.353 31.823 -0.085 0.000 1.008 89 V HN -0.039 nan 8.190 nan 0.000 0.424 90 L N 6.137 127.156 121.223 -0.341 0.000 2.356 90 L HA 0.788 5.132 4.340 0.007 0.000 0.277 90 L C -0.874 175.853 176.870 -0.237 0.000 0.996 90 L CA -0.102 54.558 54.840 -0.300 0.000 0.822 90 L CB 1.913 43.651 42.059 -0.534 0.000 1.256 90 L HN 0.423 nan 8.230 nan 0.000 0.413 91 V N 5.019 124.847 119.914 -0.145 0.000 2.357 91 V HA 0.456 4.581 4.120 0.007 0.000 0.284 91 V C -0.209 175.834 176.094 -0.085 0.000 1.018 91 V CA -0.682 61.549 62.300 -0.115 0.000 0.841 91 V CB 1.234 33.002 31.823 -0.092 0.000 0.991 91 V HN 0.720 nan 8.190 nan 0.000 0.437 92 N N 3.994 122.641 118.700 -0.087 0.000 2.602 92 N HA 0.134 4.879 4.740 0.007 0.000 0.238 92 N C 0.687 176.174 175.510 -0.039 0.000 1.084 92 N CA 0.081 53.091 53.050 -0.067 0.000 0.952 92 N CB 0.913 39.357 38.487 -0.070 0.000 1.244 92 N HN 0.784 nan 8.380 nan 0.000 0.512 93 N N 1.240 119.930 118.700 -0.018 0.000 2.463 93 N HA 0.071 4.815 4.740 0.007 0.000 0.183 93 N C 0.264 175.795 175.510 0.033 0.000 1.064 93 N CA -0.145 52.907 53.050 0.005 0.000 0.879 93 N CB 0.312 38.806 38.487 0.012 0.000 1.148 93 N HN 0.377 nan 8.380 nan 0.000 0.451 94 A N 0.164 123.014 122.820 0.051 0.000 2.531 94 A HA 0.432 4.756 4.320 0.007 0.000 0.236 94 A C 0.008 177.642 177.584 0.083 0.000 1.062 94 A CA 0.315 52.409 52.037 0.094 0.000 0.760 94 A CB -0.009 19.064 19.000 0.121 0.000 0.995 94 A HN 0.289 nan 8.150 nan 0.000 0.501 95 S N 0.525 116.295 115.700 0.117 0.000 2.563 95 S HA 0.578 5.053 4.470 0.007 0.000 0.279 95 S C -0.596 174.118 174.600 0.191 0.000 1.155 95 S CA 0.052 58.339 58.200 0.145 0.000 0.928 95 S CB 0.828 64.119 63.200 0.152 0.000 1.107 95 S HN 2.021 nan 8.310 nan 0.000 0.462 96 A N 3.462 126.403 122.820 0.200 0.000 2.327 96 A HA 0.851 5.176 4.320 0.007 0.000 0.283 96 A C -0.824 176.917 177.584 0.263 0.000 1.127 96 A CA -0.452 51.720 52.037 0.225 0.000 0.810 96 A CB 0.274 19.380 19.000 0.177 0.000 1.066 96 A HN 1.377 nan 8.150 nan 0.000 0.492 97 F N 3.443 123.419 119.950 0.043 0.000 2.915 97 F HA 0.570 5.102 4.527 0.007 0.000 0.350 97 F C -1.510 174.365 175.800 0.126 0.000 1.248 97 F CA -0.510 57.456 58.000 -0.055 0.000 1.084 97 F CB 1.065 39.952 39.000 -0.188 0.000 1.391 97 F HN 0.762 nan 8.300 nan 0.000 0.548 98 Y N 3.989 124.099 120.300 -0.316 0.000 2.641 98 Y HA 0.706 5.260 4.550 0.007 0.000 0.333 98 Y C -3.265 172.077 175.900 -0.929 0.000 1.174 98 Y CA -3.040 54.779 58.100 -0.468 0.000 1.057 98 Y CB 0.513 38.844 38.460 -0.214 0.000 1.322 98 Y HN 0.248 nan 8.280 nan 0.000 0.457 99 P HA 0.202 nan 4.420 nan 0.000 0.275 99 P C -0.403 176.660 177.300 -0.395 0.000 1.227 99 P CA -0.039 62.344 63.100 -1.195 0.000 0.781 99 P CB 1.256 32.479 31.700 -0.796 0.000 0.906 100 T N -0.629 113.728 114.554 -0.329 0.000 3.317 100 T HA 0.407 4.761 4.350 0.007 0.000 0.361 100 T C -2.724 171.923 174.700 -0.089 0.000 1.499 100 T CA -2.340 59.691 62.100 -0.114 0.000 1.529 100 T CB -0.046 68.786 68.868 -0.060 0.000 0.997 100 T HN 0.112 nan 8.240 nan 0.000 0.624 101 P HA 0.214 nan 4.420 nan 0.000 0.266 101 P C 0.932 178.221 177.300 -0.018 0.000 1.195 101 P CA -0.470 62.606 63.100 -0.040 0.000 0.768 101 P CB 0.841 32.521 31.700 -0.034 0.000 0.838 102 L N 1.520 122.741 121.223 -0.004 0.000 2.156 102 L HA -0.009 4.335 4.340 0.007 0.000 0.208 102 L C 1.059 177.929 176.870 0.000 0.000 1.095 102 L CA 0.927 55.768 54.840 0.001 0.000 0.770 102 L CB -0.163 41.901 42.059 0.008 0.000 0.914 102 L HN 0.187 nan 8.230 nan 0.000 0.439 114 K N 2.801 123.159 120.400 -0.070 0.000 2.451 114 K HA 0.383 4.707 4.320 0.007 0.000 0.280 114 K C 0.888 177.477 176.600 -0.019 0.000 1.020 114 K CA 0.484 56.742 56.287 -0.047 0.000 1.008 114 K CB 0.735 33.192 32.500 -0.072 0.000 0.917 114 K HN 0.365 nan 8.250 nan 0.000 0.478 115 T N -0.946 113.606 114.554 -0.003 0.000 2.856 115 T HA -0.020 4.334 4.350 0.007 0.000 0.306 115 T C 1.299 176.011 174.700 0.020 0.000 1.062 115 T CA -0.828 61.275 62.100 0.006 0.000 1.083 115 T CB 1.202 70.075 68.868 0.008 0.000 0.984 115 T HN 0.316 nan 8.240 nan 0.000 0.542 116 V N 1.688 121.613 119.914 0.018 0.000 2.490 116 V HA -0.157 3.968 4.120 0.007 0.000 0.250 116 V C 2.780 178.893 176.094 0.031 0.000 1.061 116 V CA 2.385 64.700 62.300 0.026 0.000 1.064 116 V CB -0.969 30.863 31.823 0.015 0.000 0.670 116 V HN 1.023 nan 8.190 nan 0.000 0.461 117 E N -1.097 119.117 120.200 0.024 0.000 2.150 117 E HA -0.189 4.165 4.350 0.007 0.000 0.193 117 E C 1.998 178.619 176.600 0.035 0.000 0.985 117 E CA 1.770 58.184 56.400 0.023 0.000 0.814 117 E CB -0.947 28.762 29.700 0.016 0.000 0.752 117 E HN 0.573 nan 8.360 nan 0.000 0.466 118 T N 1.690 116.269 114.554 0.042 0.000 2.777 118 T HA -0.126 4.228 4.350 0.007 0.000 0.266 118 T C 1.958 176.719 174.700 0.101 0.000 1.040 118 T CA 1.569 63.705 62.100 0.059 0.000 1.141 118 T CB -0.124 68.772 68.868 0.047 0.000 0.868 118 T HN 0.267 nan 8.240 nan 0.000 0.444 119 Q N 0.352 120.224 119.800 0.121 0.000 2.061 119 Q HA -0.091 4.253 4.340 0.007 0.000 0.204 119 Q C 2.562 178.621 176.000 0.098 0.000 0.984 119 Q CA 1.256 57.175 55.803 0.194 0.000 0.846 119 Q CB -0.506 28.349 28.738 0.194 0.000 0.902 119 Q HN 0.338 nan 8.270 nan 0.000 0.421 120 V N 1.182 121.129 119.914 0.056 0.000 2.255 120 V HA -0.332 3.792 4.120 0.007 0.000 0.247 120 V C 2.336 178.446 176.094 0.027 0.000 1.051 120 V CA 1.989 64.305 62.300 0.026 0.000 1.018 120 V CB -1.130 30.703 31.823 0.017 0.000 0.641 120 V HN 0.441 nan 8.190 nan 0.000 0.445 121 A N -0.571 122.272 122.820 0.038 0.000 1.883 121 A HA -0.275 4.050 4.320 0.007 0.000 0.217 121 A C 2.187 179.796 177.584 0.041 0.000 1.186 121 A CA 2.144 54.201 52.037 0.034 0.000 0.624 121 A CB -0.510 18.511 19.000 0.035 0.000 0.822 121 A HN 0.655 nan 8.150 nan 0.000 0.444 122 E N -0.484 119.760 120.200 0.074 0.000 2.028 122 E HA -0.108 4.246 4.350 0.007 0.000 0.191 122 E C 2.036 178.669 176.600 0.054 0.000 0.988 122 E CA 1.222 57.678 56.400 0.094 0.000 0.799 122 E CB -0.241 29.584 29.700 0.209 0.000 0.755 122 E HN 0.611 nan 8.360 nan 0.000 0.447 123 L N 0.716 121.945 121.223 0.011 0.000 2.095 123 L HA -0.127 4.217 4.340 0.007 0.000 0.204 123 L C 2.331 179.200 176.870 -0.002 0.000 1.080 123 L CA 0.480 55.304 54.840 -0.027 0.000 0.759 123 L CB -0.189 41.803 42.059 -0.112 0.000 0.914 123 L HN 0.179 nan 8.230 nan 0.000 0.439 124 I N -0.153 120.413 120.570 -0.006 0.000 2.353 124 I HA -0.088 4.087 4.170 0.007 0.000 0.248 124 I C 2.633 178.749 176.117 -0.002 0.000 1.119 124 I CA 1.391 62.684 61.300 -0.012 0.000 1.417 124 I CB -1.987 36.003 38.000 -0.016 0.000 1.078 124 I HN 0.219 nan 8.210 nan 0.000 0.421 125 G N 1.682 110.487 108.800 0.008 0.000 2.480 125 G HA2 -0.311 3.653 3.960 0.007 0.000 0.216 125 G HA3 -0.311 3.653 3.960 0.007 0.000 0.216 125 G C 1.761 176.666 174.900 0.009 0.000 1.200 125 G CA 2.141 47.247 45.100 0.011 0.000 0.782 125 G HN 0.468 nan 8.290 nan 0.000 0.554 126 T N -0.992 113.572 114.554 0.016 0.000 2.777 126 T HA -0.083 4.271 4.350 0.007 0.000 0.266 126 T C 2.054 176.765 174.700 0.019 0.000 1.040 126 T CA 1.462 63.574 62.100 0.020 0.000 1.141 126 T CB -0.263 68.636 68.868 0.053 0.000 0.868 126 T HN 0.216 nan 8.240 nan 0.000 0.444 127 N N 1.142 119.853 118.700 0.018 0.000 2.415 127 N HA 0.299 5.044 4.740 0.007 0.000 0.176 127 N C 1.621 177.121 175.510 -0.017 0.000 1.042 127 N CA 1.041 54.090 53.050 -0.002 0.000 0.902 127 N CB 0.279 38.745 38.487 -0.034 0.000 0.986 127 N HN 0.659 nan 8.380 nan 0.000 0.447 128 A N 0.025 122.843 122.820 -0.004 0.000 1.786 128 A HA 0.214 4.538 4.320 0.007 0.000 0.208 128 A C 1.666 179.279 177.584 0.048 0.000 1.787 128 A CA -0.118 51.922 52.037 0.005 0.000 1.125 128 A CB 0.058 19.046 19.000 -0.020 0.000 1.082 128 A HN -0.051 nan 8.150 nan 0.000 0.534 129 I N 1.274 121.869 120.570 0.042 0.000 2.202 129 I HA -0.132 4.042 4.170 0.007 0.000 0.242 129 I C 2.900 179.104 176.117 0.146 0.000 1.091 129 I CA 1.745 63.101 61.300 0.095 0.000 1.368 129 I CB -1.692 36.339 38.000 0.051 0.000 1.058 129 I HN 0.353 nan 8.210 nan 0.000 0.410 130 A N 1.694 124.552 122.820 0.063 0.000 1.877 130 A HA -0.120 4.205 4.320 0.007 0.000 0.216 130 A C 0.266 177.861 177.584 0.017 0.000 1.186 130 A CA 1.692 53.743 52.037 0.024 0.000 0.620 130 A CB -2.045 16.938 19.000 -0.029 0.000 0.822 130 A HN 0.268 nan 8.150 nan 0.000 0.443 131 P HA -0.196 nan 4.420 nan 0.000 0.216 131 P C 1.490 178.815 177.300 0.043 0.000 1.153 131 P CA 1.320 64.426 63.100 0.009 0.000 0.858 131 P CB -0.181 31.526 31.700 0.011 0.000 0.789 132 F N 0.153 120.083 119.950 -0.034 0.000 2.095 132 F HA -0.187 4.345 4.527 0.008 0.000 0.298 132 F C 1.905 177.698 175.800 -0.012 0.000 1.104 132 F CA 1.604 59.592 58.000 -0.021 0.000 1.232 132 F CB -1.007 37.983 39.000 -0.017 0.000 0.987 132 F HN -0.246 nan 8.300 nan 0.000 0.475 133 L N -0.209 120.912 121.223 -0.170 0.000 2.093 133 L HA -0.182 4.162 4.340 0.007 0.000 0.208 133 L C 2.480 179.233 176.870 -0.196 0.000 1.085 133 L CA 0.929 55.606 54.840 -0.272 0.000 0.755 133 L CB -0.725 41.313 42.059 -0.035 0.000 0.904 133 L HN 0.225 nan 8.230 nan 0.000 0.435 134 L N -0.833 120.325 121.223 -0.109 0.000 2.083 134 L HA -0.203 4.141 4.340 0.007 0.000 0.209 134 L C 2.617 179.461 176.870 -0.044 0.000 1.083 134 L CA 1.424 56.228 54.840 -0.061 0.000 0.752 134 L CB -0.835 41.188 42.059 -0.061 0.000 0.899 134 L HN 0.242 nan 8.230 nan 0.000 0.433 135 T N -0.435 114.053 114.554 -0.110 0.000 2.708 135 T HA -0.282 4.072 4.350 0.007 0.000 0.266 135 T C 1.849 176.506 174.700 -0.072 0.000 1.037 135 T CA 1.720 63.767 62.100 -0.088 0.000 1.146 135 T CB -0.207 68.596 68.868 -0.109 0.000 0.865 135 T HN 0.287 nan 8.240 nan 0.000 0.435 136 M N 0.953 120.396 119.600 -0.261 0.000 2.080 136 M HA -0.159 4.326 4.480 0.007 0.000 0.260 136 M C 2.338 178.563 176.300 -0.124 0.000 1.068 136 M CA 1.665 56.807 55.300 -0.263 0.000 1.109 136 M CB -0.215 32.104 32.600 -0.469 0.000 1.342 136 M HN 0.123 nan 8.290 nan 0.000 0.405 137 S N 0.131 115.781 115.700 -0.083 0.000 2.368 137 S HA -0.142 4.332 4.470 0.007 0.000 0.224 137 S C 1.486 176.110 174.600 0.041 0.000 1.029 137 S CA 1.439 59.622 58.200 -0.029 0.000 0.988 137 S CB -0.574 62.621 63.200 -0.008 0.000 0.838 137 S HN 0.623 nan 8.310 nan 0.000 0.462 138 F N 2.521 122.448 119.950 -0.038 0.000 2.075 138 F HA -0.126 4.405 4.527 0.006 0.000 0.297 138 F C 2.336 178.133 175.800 -0.004 0.000 1.113 138 F CA 1.299 59.314 58.000 0.026 0.000 1.218 138 F CB -0.692 38.313 39.000 0.008 0.000 0.984 138 F HN 0.177 nan 8.300 nan 0.000 0.472 139 A N -0.241 122.663 122.820 0.140 0.000 1.902 139 A HA -0.258 4.066 4.320 0.007 0.000 0.217 139 A C 2.079 179.542 177.584 -0.202 0.000 1.181 139 A CA 1.784 53.797 52.037 -0.041 0.000 0.623 139 A CB -1.063 17.922 19.000 -0.025 0.000 0.818 139 A HN 0.540 nan 8.150 nan 0.000 0.443 140 Q N -0.561 119.136 119.800 -0.171 0.000 2.170 140 Q HA -0.125 4.219 4.340 0.007 0.000 0.203 140 Q C 2.004 177.873 176.000 -0.219 0.000 0.976 140 Q CA 1.773 57.462 55.803 -0.191 0.000 0.858 140 Q CB -0.224 28.424 28.738 -0.151 0.000 0.907 140 Q HN 0.473 nan 8.270 nan 0.000 0.433 141 R N -0.202 120.151 120.500 -0.246 0.000 2.275 141 R HA 0.076 4.420 4.340 0.007 0.000 0.199 141 R C 0.209 176.333 176.300 -0.294 0.000 0.989 141 R CA 0.285 56.168 56.100 -0.363 0.000 1.016 141 R CB 0.216 30.197 30.300 -0.532 0.000 0.918 141 R HN 0.262 nan 8.270 nan 0.000 0.473 153 N N 0.410 119.140 118.700 0.050 0.000 2.732 153 N HA 0.373 5.118 4.740 0.007 0.000 0.235 153 N C -1.664 173.910 175.510 0.107 0.000 1.466 153 N CA -0.306 52.782 53.050 0.064 0.000 0.751 153 N CB 0.077 38.593 38.487 0.047 0.000 1.317 153 N HN 0.708 nan 8.380 nan 0.000 0.525 154 L N 1.342 122.644 121.223 0.132 0.000 2.305 154 L HA 0.613 4.957 4.340 0.007 0.000 0.281 154 L C 0.463 177.442 176.870 0.183 0.000 1.085 154 L CA -0.368 54.608 54.840 0.227 0.000 0.813 154 L CB 1.090 43.309 42.059 0.266 0.000 1.157 154 L HN 0.551 nan 8.230 nan 0.000 0.436 155 S N 3.242 119.026 115.700 0.140 0.000 2.588 155 S HA 0.735 5.209 4.470 0.007 0.000 0.269 155 S C -1.033 173.444 174.600 -0.205 0.000 1.157 155 S CA -0.922 57.269 58.200 -0.016 0.000 0.824 155 S CB 1.699 64.877 63.200 -0.035 0.000 1.126 155 S HN 0.414 nan 8.310 nan 0.000 0.464 156 I N 1.347 121.775 120.570 -0.237 0.000 2.509 156 I HA 0.605 4.780 4.170 0.007 0.000 0.293 156 I C -1.170 174.838 176.117 -0.182 0.000 1.020 156 I CA -1.190 59.925 61.300 -0.308 0.000 1.088 156 I CB 2.221 40.011 38.000 -0.350 0.000 1.267 156 I HN 0.499 nan 8.210 nan 0.000 0.430 157 V N 4.918 124.732 119.914 -0.167 0.000 2.444 157 V HA 0.389 4.514 4.120 0.007 0.000 0.294 157 V C -0.469 175.566 176.094 -0.099 0.000 1.022 157 V CA -0.781 61.451 62.300 -0.113 0.000 0.850 157 V CB 1.661 33.425 31.823 -0.098 0.000 0.992 157 V HN 0.624 nan 8.190 nan 0.000 0.426 158 N N 4.350 123.003 118.700 -0.077 0.000 2.421 158 N HA 0.433 5.177 4.740 0.007 0.000 0.285 158 N C -0.817 174.662 175.510 -0.052 0.000 1.027 158 N CA -0.578 52.433 53.050 -0.064 0.000 0.918 158 N CB 2.118 40.572 38.487 -0.056 0.000 1.152 158 N HN 0.425 nan 8.380 nan 0.000 0.485 159 L N 2.533 123.729 121.223 -0.045 0.000 2.325 159 L HA 0.247 4.591 4.340 0.007 0.000 0.284 159 L C 0.667 177.512 176.870 -0.042 0.000 1.089 159 L CA -0.018 54.798 54.840 -0.040 0.000 0.836 159 L CB -0.180 41.860 42.059 -0.031 0.000 1.184 159 L HN 0.561 nan 8.230 nan 0.000 0.444 160 C N 2.539 121.809 119.300 -0.050 0.000 2.123 160 C HA 0.551 5.015 4.460 0.007 0.000 0.304 160 C C 0.347 175.300 174.990 -0.061 0.000 2.981 160 C CA -0.447 58.531 59.018 -0.067 0.000 1.895 160 C CB 1.723 29.419 27.740 -0.073 0.000 2.561 160 C HN 0.783 nan 8.230 nan 0.000 0.336 161 D N -1.257 119.098 120.400 -0.075 0.000 2.861 161 D HA 0.373 5.017 4.640 0.007 0.000 0.216 161 D C 0.064 176.326 176.300 -0.063 0.000 1.323 161 D CA -0.122 53.845 54.000 -0.054 0.000 0.917 161 D CB 1.607 42.402 40.800 -0.009 0.000 1.582 161 D HN 0.529 nan 8.370 nan 0.000 0.576 162 A N 3.764 126.552 122.820 -0.053 0.000 2.121 162 A HA -0.055 4.269 4.320 0.007 0.000 0.218 162 A C 1.486 179.057 177.584 -0.021 0.000 1.154 162 A CA 0.848 52.862 52.037 -0.039 0.000 0.679 162 A CB -0.137 18.844 19.000 -0.033 0.000 0.795 162 A HN 0.553 nan 8.150 nan 0.000 0.458 163 M N 0.495 120.088 119.600 -0.012 0.000 2.475 163 M HA 0.071 4.556 4.480 0.007 0.000 0.261 163 M C 1.644 177.967 176.300 0.039 0.000 1.177 163 M CA 0.231 55.547 55.300 0.027 0.000 0.979 163 M CB -0.514 32.113 32.600 0.045 0.000 1.482 163 M HN 0.371 nan 8.290 nan 0.000 0.484 164 V N -1.546 118.353 119.914 -0.026 0.000 2.469 164 V HA -0.185 3.940 4.120 0.007 0.000 0.251 164 V C 1.229 177.361 176.094 0.064 0.000 1.064 164 V CA 1.853 64.104 62.300 -0.081 0.000 1.066 164 V CB -0.663 30.913 31.823 -0.412 0.000 0.667 164 V HN 0.279 nan 8.190 nan 0.000 0.461 165 D N -0.209 120.231 120.400 0.067 0.000 2.339 165 D HA 0.129 4.773 4.640 0.007 0.000 0.217 165 D C 0.780 177.147 176.300 0.111 0.000 1.050 165 D CA 0.442 54.518 54.000 0.127 0.000 0.856 165 D CB 0.354 41.211 40.800 0.095 0.000 0.922 165 D HN 0.636 nan 8.370 nan 0.000 0.518 166 Q N 1.033 120.896 119.800 0.105 0.000 3.075 166 Q HA 0.218 4.563 4.340 0.007 0.000 0.318 166 Q C -2.456 173.621 176.000 0.128 0.000 0.907 166 Q CA -1.298 54.569 55.803 0.107 0.000 0.882 166 Q CB 2.175 30.972 28.738 0.097 0.000 1.386 166 Q HN 0.058 nan 8.270 nan 0.000 0.408 167 P HA 0.099 nan 4.420 nan 0.000 0.274 167 P C -0.233 177.166 177.300 0.165 0.000 1.237 167 P CA -0.426 62.776 63.100 0.171 0.000 0.793 167 P CB 0.877 32.698 31.700 0.202 0.000 0.977 168 C N 2.021 121.403 119.300 0.137 0.000 2.611 168 C HA 0.098 4.563 4.460 0.007 0.000 0.416 168 C C 1.271 176.406 174.990 0.242 0.000 1.366 168 C CA -0.262 58.811 59.018 0.092 0.000 1.761 168 C CB -1.468 26.058 27.740 -0.356 0.000 2.619 168 C HN 0.601 nan 8.230 nan 0.000 0.606 169 M N 4.183 123.926 119.600 0.238 0.000 2.252 169 M HA 0.387 4.871 4.480 0.007 0.000 0.348 169 M C 0.919 177.418 176.300 0.332 0.000 1.334 169 M CA 1.397 56.837 55.300 0.232 0.000 1.071 169 M CB -0.334 32.364 32.600 0.163 0.000 1.763 169 M HN 1.264 nan 8.290 nan 0.000 0.452 170 A N 3.999 126.951 122.820 0.221 0.000 2.952 170 A HA -0.204 4.120 4.320 0.007 0.000 0.252 170 A C 0.111 177.711 177.584 0.026 0.000 1.323 170 A CA 1.219 53.320 52.037 0.107 0.000 0.957 170 A CB -2.752 16.268 19.000 0.035 0.000 1.130 170 A HN 0.820 nan 8.150 nan 0.000 0.799 171 F N 0.432 120.410 119.950 0.046 0.000 2.963 171 F HA 0.325 4.857 4.527 0.007 0.000 0.321 171 F C 1.696 177.559 175.800 0.106 0.000 1.234 171 F CA 0.589 58.622 58.000 0.055 0.000 1.296 171 F CB 0.293 39.342 39.000 0.082 0.000 0.981 171 F HN 0.168 nan 8.300 nan 0.000 0.507 172 S N 0.298 116.092 115.700 0.157 0.000 2.359 172 S HA -0.202 4.272 4.470 0.007 0.000 0.223 172 S C 2.258 176.911 174.600 0.088 0.000 1.039 172 S CA 1.506 59.772 58.200 0.110 0.000 1.042 172 S CB -0.252 62.980 63.200 0.053 0.000 0.915 172 S HN 0.454 nan 8.310 nan 0.000 0.439 173 L N -0.311 120.942 121.223 0.051 0.000 2.056 173 L HA -0.130 4.215 4.340 0.007 0.000 0.207 173 L C 2.343 179.240 176.870 0.046 0.000 1.078 173 L CA 1.609 56.461 54.840 0.021 0.000 0.749 173 L CB -0.595 41.452 42.059 -0.019 0.000 0.901 173 L HN 0.377 nan 8.230 nan 0.000 0.433 174 Y N 0.979 121.284 120.300 0.007 0.000 2.081 174 Y HA -0.356 4.198 4.550 0.007 0.000 0.280 174 Y C 2.510 178.489 175.900 0.131 0.000 1.163 174 Y CA 2.211 60.364 58.100 0.088 0.000 1.135 174 Y CB -0.529 38.078 38.460 0.244 0.000 0.970 174 Y HN 0.224 nan 8.280 nan 0.000 0.498 175 N N -0.275 118.453 118.700 0.046 0.000 2.120 175 N HA -0.215 4.529 4.740 0.007 0.000 0.188 175 N C 1.882 177.412 175.510 0.033 0.000 1.024 175 N CA 1.622 54.679 53.050 0.011 0.000 0.852 175 N CB -0.190 38.422 38.487 0.208 0.000 1.003 175 N HN 0.470 nan 8.380 nan 0.000 0.424 176 M N 0.211 119.825 119.600 0.023 0.000 2.108 176 M HA -0.101 4.384 4.480 0.007 0.000 0.261 176 M C 2.334 178.622 176.300 -0.020 0.000 1.066 176 M CA 1.793 57.098 55.300 0.008 0.000 1.107 176 M CB -0.520 32.073 32.600 -0.012 0.000 1.356 176 M HN 0.230 nan 8.290 nan 0.000 0.406 177 G N 0.263 109.012 108.800 -0.085 0.000 2.418 177 G HA2 -0.193 3.771 3.960 0.007 0.000 0.217 177 G HA3 -0.193 3.771 3.960 0.007 0.000 0.217 177 G C 1.666 176.483 174.900 -0.138 0.000 1.158 177 G CA 0.763 45.800 45.100 -0.105 0.000 0.771 177 G HN 0.231 nan 8.290 nan 0.000 0.545 178 K N 0.134 120.378 120.400 -0.261 0.000 2.097 178 K HA -0.010 4.314 4.320 0.007 0.000 0.205 178 K C 2.087 178.587 176.600 -0.167 0.000 1.050 178 K CA 0.658 56.788 56.287 -0.262 0.000 0.938 178 K CB -0.571 31.672 32.500 -0.428 0.000 0.718 178 K HN 0.412 nan 8.250 nan 0.000 0.442 179 H N 0.460 119.454 119.070 -0.126 0.000 2.353 179 H HA -0.029 4.532 4.556 0.007 0.000 0.300 179 H C 1.913 177.203 175.328 -0.064 0.000 1.090 179 H CA 1.538 57.541 56.048 -0.075 0.000 1.327 179 H CB 0.128 29.856 29.762 -0.058 0.000 1.383 179 H HN 0.182 nan 8.280 nan 0.000 0.508 180 A N 1.033 123.884 122.820 0.052 0.000 1.940 180 A HA -0.154 4.170 4.320 0.007 0.000 0.219 180 A C 2.470 180.048 177.584 -0.009 0.000 1.176 180 A CA 1.252 53.291 52.037 0.004 0.000 0.631 180 A CB -0.718 18.267 19.000 -0.024 0.000 0.814 180 A HN 0.287 nan 8.150 nan 0.000 0.446 181 L N -0.205 121.000 121.223 -0.029 0.000 2.141 181 L HA -0.086 4.258 4.340 0.007 0.000 0.209 181 L C 2.369 179.220 176.870 -0.031 0.000 1.094 181 L CA 1.558 56.379 54.840 -0.032 0.000 0.763 181 L CB -0.395 41.631 42.059 -0.055 0.000 0.908 181 L HN 0.168 nan 8.230 nan 0.000 0.437 182 V N -0.294 119.595 119.914 -0.043 0.000 2.295 182 V HA -0.201 3.923 4.120 0.007 0.000 0.246 182 V C 2.606 178.696 176.094 -0.007 0.000 1.049 182 V CA 1.737 64.015 62.300 -0.036 0.000 1.024 182 V CB -1.586 30.203 31.823 -0.055 0.000 0.648 182 V HN 0.596 nan 8.190 nan 0.000 0.447 183 G N 0.037 108.841 108.800 0.007 0.000 2.446 183 G HA2 -0.289 3.676 3.960 0.007 0.000 0.217 183 G HA3 -0.289 3.676 3.960 0.007 0.000 0.217 183 G C 1.593 176.503 174.900 0.016 0.000 1.168 183 G CA 1.311 46.419 45.100 0.012 0.000 0.771 183 G HN 0.444 nan 8.290 nan 0.000 0.551 184 L N 0.972 122.208 121.223 0.021 0.000 2.017 184 L HA -0.015 4.329 4.340 0.007 0.000 0.208 184 L C 2.910 179.801 176.870 0.035 0.000 1.073 184 L CA 2.723 57.593 54.840 0.051 0.000 0.745 184 L CB -1.090 41.011 42.059 0.070 0.000 0.894 184 L HN 0.203 nan 8.230 nan 0.000 0.432 185 T N -0.531 114.028 114.554 0.009 0.000 2.684 185 T HA -0.245 4.110 4.350 0.007 0.000 0.267 185 T C 1.822 176.522 174.700 -0.000 0.000 1.036 185 T CA 1.998 64.094 62.100 -0.006 0.000 1.148 185 T CB -0.242 68.613 68.868 -0.021 0.000 0.863 185 T HN 0.505 nan 8.240 nan 0.000 0.436 186 Q N 0.503 120.305 119.800 0.004 0.000 2.046 186 Q HA -0.032 4.312 4.340 0.007 0.000 0.200 186 Q C 2.813 178.822 176.000 0.016 0.000 0.975 186 Q CA 1.371 57.177 55.803 0.005 0.000 0.836 186 Q CB -0.203 28.538 28.738 0.005 0.000 0.896 186 Q HN 0.369 nan 8.270 nan 0.000 0.428 187 S N 0.650 116.367 115.700 0.028 0.000 2.368 187 S HA -0.135 4.339 4.470 0.007 0.000 0.225 187 S C 2.017 176.650 174.600 0.055 0.000 1.030 187 S CA 1.059 59.284 58.200 0.042 0.000 0.999 187 S CB -0.210 63.022 63.200 0.053 0.000 0.844 187 S HN 0.485 nan 8.310 nan 0.000 0.459 188 A N 1.355 124.210 122.820 0.057 0.000 1.929 188 A HA 0.252 4.576 4.320 0.007 0.000 0.216 188 A C 2.316 179.928 177.584 0.046 0.000 1.176 188 A CA 1.453 53.526 52.037 0.061 0.000 0.628 188 A CB -0.976 18.053 19.000 0.050 0.000 0.816 188 A HN 0.485 nan 8.150 nan 0.000 0.444 189 A N -0.038 122.795 122.820 0.022 0.000 1.873 189 A HA -0.134 4.191 4.320 0.007 0.000 0.218 189 A C 2.159 179.750 177.584 0.011 0.000 1.193 189 A CA 1.885 53.925 52.037 0.006 0.000 0.629 189 A CB -0.753 18.238 19.000 -0.014 0.000 0.826 189 A HN 0.753 nan 8.150 nan 0.000 0.447 190 L N -0.199 121.032 121.223 0.013 0.000 2.017 190 L HA -0.156 4.188 4.340 0.007 0.000 0.208 190 L C 2.341 179.228 176.870 0.029 0.000 1.073 190 L CA 2.811 57.657 54.840 0.011 0.000 0.745 190 L CB -0.513 41.554 42.059 0.013 0.000 0.894 190 L HN 0.612 nan 8.230 nan 0.000 0.432 191 E N -0.949 119.287 120.200 0.060 0.000 2.158 191 E HA -0.129 4.225 4.350 0.007 0.000 0.191 191 E C 1.964 178.665 176.600 0.168 0.000 0.982 191 E CA 0.845 57.305 56.400 0.099 0.000 0.823 191 E CB -0.041 29.727 29.700 0.114 0.000 0.766 191 E HN 0.597 nan 8.360 nan 0.000 0.468 192 L N -0.070 121.255 121.223 0.170 0.000 2.585 192 L HA 0.253 4.597 4.340 0.007 0.000 0.226 192 L C 2.317 179.298 176.870 0.185 0.000 1.113 192 L CA 0.270 55.279 54.840 0.282 0.000 0.876 192 L CB 0.019 42.203 42.059 0.209 0.000 1.072 192 L HN 0.142 nan 8.230 nan 0.000 0.468 193 A N 1.527 124.384 122.820 0.062 0.000 1.917 193 A HA -0.138 4.186 4.320 0.007 0.000 0.219 193 A C -0.013 177.541 177.584 -0.050 0.000 1.182 193 A CA 1.657 53.693 52.037 -0.002 0.000 0.633 193 A CB -1.645 17.332 19.000 -0.038 0.000 0.819 193 A HN 0.278 nan 8.150 nan 0.000 0.448 194 P HA -0.132 nan 4.420 nan 0.000 0.219 194 P C 0.360 177.444 177.300 -0.360 0.000 1.146 194 P CA 0.998 63.913 63.100 -0.309 0.000 0.808 194 P CB -0.172 31.228 31.700 -0.501 0.000 0.779 195 Y N -1.971 118.339 120.300 0.017 0.000 2.461 195 Y HA 0.343 4.897 4.550 0.007 0.000 0.277 195 Y C 1.833 177.750 175.900 0.029 0.000 1.182 195 Y CA 0.256 58.369 58.100 0.021 0.000 1.276 195 Y CB -0.524 37.951 38.460 0.025 0.000 1.087 195 Y HN -0.042 nan 8.280 nan 0.000 0.519 196 G N 1.091 109.957 108.800 0.110 0.000 2.155 196 G HA2 -0.315 3.650 3.960 0.007 0.000 0.257 196 G HA3 -0.315 3.650 3.960 0.007 0.000 0.257 196 G C 0.014 174.981 174.900 0.112 0.000 0.983 196 G CA 0.094 45.246 45.100 0.087 0.000 0.676 196 G HN 0.376 nan 8.290 nan 0.000 0.528 197 I N 1.099 121.763 120.570 0.156 0.000 2.312 197 I HA 0.366 4.540 4.170 0.007 0.000 0.291 197 I C 0.998 177.170 176.117 0.091 0.000 1.031 197 I CA -0.647 60.754 61.300 0.168 0.000 1.293 197 I CB 0.787 38.941 38.000 0.257 0.000 1.403 197 I HN 0.028 nan 8.210 nan 0.000 0.484 198 R N 4.876 125.404 120.500 0.047 0.000 2.457 198 R HA 0.710 5.054 4.340 0.007 0.000 0.284 198 R C -1.051 175.232 176.300 -0.028 0.000 1.024 198 R CA -0.719 55.377 56.100 -0.007 0.000 1.025 198 R CB 1.822 32.102 30.300 -0.033 0.000 1.063 198 R HN 0.354 nan 8.270 nan 0.000 0.493 199 V N 3.015 122.905 119.914 -0.040 0.000 2.524 199 V HA 0.379 4.503 4.120 0.007 0.000 0.297 199 V C -0.641 175.422 176.094 -0.052 0.000 1.035 199 V CA -0.911 61.356 62.300 -0.055 0.000 0.867 199 V CB 1.582 33.384 31.823 -0.036 0.000 1.004 199 V HN 0.804 nan 8.190 nan 0.000 0.426 200 N N 2.001 120.665 118.700 -0.061 0.000 2.774 200 N HA 0.770 5.515 4.740 0.007 0.000 0.264 200 N C -0.395 175.088 175.510 -0.045 0.000 1.415 200 N CA -0.379 52.643 53.050 -0.046 0.000 0.815 200 N CB 2.847 41.307 38.487 -0.045 0.000 1.514 200 N HN 0.821 nan 8.380 nan 0.000 0.523 201 G N -0.521 108.261 108.800 -0.030 0.000 2.563 201 G HA2 0.602 4.566 3.960 0.007 0.000 0.302 201 G HA3 0.602 4.566 3.960 0.007 0.000 0.302 201 G C -1.398 173.491 174.900 -0.018 0.000 1.301 201 G CA -0.313 44.767 45.100 -0.032 0.000 0.965 201 G HN 0.247 nan 8.290 nan 0.000 0.480 202 V N 0.471 120.371 119.914 -0.024 0.000 2.487 202 V HA 0.711 4.835 4.120 0.007 0.000 0.298 202 V C 0.102 176.177 176.094 -0.031 0.000 1.028 202 V CA -0.687 61.603 62.300 -0.017 0.000 0.860 202 V CB 1.619 33.434 31.823 -0.013 0.000 0.991 202 V HN 1.158 nan 8.190 nan 0.000 0.427 203 A N 7.286 130.087 122.820 -0.032 0.000 2.399 203 A HA 0.812 5.136 4.320 0.007 0.000 0.327 203 A C -2.768 174.787 177.584 -0.049 0.000 1.367 203 A CA -1.646 50.364 52.037 -0.044 0.000 0.842 203 A CB 0.581 19.553 19.000 -0.046 0.000 1.142 203 A HN 0.591 nan 8.150 nan 0.000 0.495 204 P HA 0.240 nan 4.420 nan 0.000 0.272 204 P C 0.983 178.228 177.300 -0.093 0.000 1.223 204 P CA 0.314 63.367 63.100 -0.078 0.000 0.784 204 P CB 1.242 32.883 31.700 -0.098 0.000 0.923 205 G N 1.023 109.767 108.800 -0.093 0.000 2.722 205 G HA2 0.140 4.104 3.960 0.007 0.000 0.201 205 G HA3 0.140 4.104 3.960 0.007 0.000 0.201 205 G C -0.382 174.401 174.900 -0.195 0.000 1.926 205 G CA 0.116 45.152 45.100 -0.106 0.000 0.872 205 G HN 0.523 nan 8.290 nan 0.000 0.581 206 V N 0.835 120.638 119.914 -0.184 0.000 2.347 206 V HA 0.645 4.770 4.120 0.007 0.000 0.280 206 V C 0.037 176.028 176.094 -0.171 0.000 1.021 206 V CA -0.054 62.088 62.300 -0.264 0.000 0.847 206 V CB 1.069 32.712 31.823 -0.301 0.000 0.990 206 V HN 0.570 nan 8.190 nan 0.000 0.444 207 S N 5.447 121.034 115.700 -0.188 0.000 2.841 207 S HA 0.626 5.100 4.470 0.007 0.000 0.274 207 S C -0.102 174.421 174.600 -0.128 0.000 1.044 207 S CA -0.831 57.291 58.200 -0.129 0.000 0.952 207 S CB 0.685 63.816 63.200 -0.116 0.000 1.331 207 S HN 0.721 nan 8.310 nan 0.000 0.610 208 L N 2.714 123.878 121.223 -0.098 0.000 2.693 208 L HA -0.049 4.295 4.340 0.007 0.000 0.292 208 L C 0.511 177.317 176.870 -0.107 0.000 1.243 208 L CA -0.247 54.544 54.840 -0.081 0.000 0.903 208 L CB -0.270 41.752 42.059 -0.062 0.000 1.160 208 L HN 0.485 nan 8.230 nan 0.000 0.496 209 L N 5.385 126.560 121.223 -0.081 0.000 2.859 209 L HA 0.414 4.758 4.340 0.007 0.000 0.181 209 L C -1.925 174.912 176.870 -0.055 0.000 1.196 209 L CA -1.254 53.534 54.840 -0.087 0.000 1.062 209 L CB -0.438 41.596 42.059 -0.041 0.000 1.961 209 L HN 0.421 nan 8.230 nan 0.000 0.507 210 P HA 0.139 nan 4.420 nan 0.000 0.292 210 P C 0.884 178.205 177.300 0.034 0.000 1.326 210 P CA -0.334 62.780 63.100 0.024 0.000 0.787 210 P CB 0.692 32.428 31.700 0.060 0.000 0.903 211 V N 2.567 122.502 119.914 0.035 0.000 2.282 211 V HA -0.267 3.858 4.120 0.007 0.000 0.249 211 V C 1.997 178.116 176.094 0.042 0.000 1.057 211 V CA 2.408 64.728 62.300 0.034 0.000 1.032 211 V CB -2.219 29.625 31.823 0.035 0.000 0.645 211 V HN 0.452 nan 8.190 nan 0.000 0.447 212 A N -0.384 122.471 122.820 0.058 0.000 1.997 212 A HA 0.324 4.648 4.320 0.007 0.000 0.212 212 A C 1.528 179.155 177.584 0.072 0.000 1.178 212 A CA 0.549 52.622 52.037 0.060 0.000 0.698 212 A CB -0.270 18.769 19.000 0.065 0.000 0.842 212 A HN 0.567 nan 8.150 nan 0.000 0.458 213 M N 1.612 121.266 119.600 0.089 0.000 2.243 213 M HA 0.110 4.594 4.480 0.007 0.000 0.365 213 M C 0.734 177.089 176.300 0.091 0.000 1.327 213 M CA 0.397 55.761 55.300 0.107 0.000 0.918 213 M CB 0.015 32.683 32.600 0.112 0.000 1.894 213 M HN 0.372 nan 8.290 nan 0.000 0.473 214 G N 3.738 112.596 108.800 0.097 0.000 2.368 214 G HA2 -0.098 3.867 3.960 0.007 0.000 0.233 214 G HA3 -0.098 3.867 3.960 0.007 0.000 0.233 214 G C 0.535 175.482 174.900 0.078 0.000 1.267 214 G CA -0.386 44.761 45.100 0.078 0.000 0.873 214 G HN 0.963 nan 8.290 nan 0.000 0.539 215 E N 0.723 120.958 120.200 0.057 0.000 2.152 215 E HA -0.103 4.251 4.350 0.007 0.000 0.192 215 E C 2.004 178.635 176.600 0.052 0.000 0.983 215 E CA 0.851 57.281 56.400 0.051 0.000 0.818 215 E CB 0.144 29.866 29.700 0.036 0.000 0.758 215 E HN 0.828 nan 8.360 nan 0.000 0.467 216 E N 0.387 120.615 120.200 0.046 0.000 2.230 216 E HA -0.108 4.246 4.350 0.007 0.000 0.192 216 E C 1.799 178.426 176.600 0.044 0.000 0.987 216 E CA 0.212 56.634 56.400 0.037 0.000 0.841 216 E CB 0.135 29.849 29.700 0.024 0.000 0.783 216 E HN 0.186 nan 8.360 nan 0.000 0.481 217 E N 0.623 120.864 120.200 0.069 0.000 2.268 217 E HA -0.189 4.165 4.350 0.007 0.000 0.195 217 E C 1.608 178.312 176.600 0.173 0.000 0.995 217 E CA 0.703 57.162 56.400 0.097 0.000 0.836 217 E CB 0.221 30.011 29.700 0.150 0.000 0.763 217 E HN 0.109 nan 8.360 nan 0.000 0.491 218 K N 0.496 120.989 120.400 0.154 0.000 2.057 218 K HA -0.179 4.145 4.320 0.007 0.000 0.207 218 K C 1.867 178.550 176.600 0.139 0.000 1.049 218 K CA 1.657 58.044 56.287 0.167 0.000 0.931 218 K CB -0.115 32.444 32.500 0.099 0.000 0.714 218 K HN 0.101 nan 8.250 nan 0.000 0.440 219 D N 0.747 121.193 120.400 0.078 0.000 2.123 219 D HA -0.191 4.453 4.640 0.007 0.000 0.196 219 D C 1.821 178.137 176.300 0.027 0.000 0.992 219 D CA 1.383 55.411 54.000 0.046 0.000 0.833 219 D CB 0.174 40.987 40.800 0.021 0.000 0.954 219 D HN 0.027 nan 8.370 nan 0.000 0.455 220 K N -0.830 119.565 120.400 -0.009 0.000 2.032 220 K HA -0.159 4.166 4.320 0.007 0.000 0.209 220 K C 2.071 178.586 176.600 -0.141 0.000 1.048 220 K CA 1.523 57.738 56.287 -0.120 0.000 0.927 220 K CB -0.273 32.098 32.500 -0.215 0.000 0.712 220 K HN 0.322 nan 8.250 nan 0.000 0.441 221 W N 0.737 122.031 121.300 -0.009 0.000 2.379 221 W HA -0.090 4.575 4.660 0.008 0.000 0.307 221 W C 2.393 178.900 176.519 -0.020 0.000 1.200 221 W CA 0.885 58.220 57.345 -0.017 0.000 1.297 221 W CB -0.056 29.392 29.460 -0.019 0.000 1.140 221 W HN 0.061 nan 8.180 nan 0.000 0.507 222 R N 0.459 121.089 120.500 0.216 0.000 2.083 222 R HA -0.186 4.158 4.340 0.007 0.000 0.237 222 R C 2.229 178.572 176.300 0.070 0.000 1.137 222 R CA 1.985 58.155 56.100 0.118 0.000 0.951 222 R CB -0.648 29.699 30.300 0.079 0.000 0.851 222 R HN 0.272 nan 8.270 nan 0.000 0.434 223 R N 1.159 121.683 120.500 0.040 0.000 2.285 223 R HA -0.066 4.279 4.340 0.007 0.000 0.213 223 R C 1.183 177.482 176.300 -0.002 0.000 1.068 223 R CA 1.290 57.395 56.100 0.008 0.000 1.004 223 R CB -0.074 30.219 30.300 -0.012 0.000 0.873 223 R HN 0.145 nan 8.270 nan 0.000 0.467 224 K N 0.794 121.201 120.400 0.011 0.000 2.296 224 K HA 0.099 4.424 4.320 0.007 0.000 0.200 224 K C 0.173 176.790 176.600 0.028 0.000 1.048 224 K CA 0.355 56.645 56.287 0.004 0.000 0.966 224 K CB 0.450 32.959 32.500 0.014 0.000 0.754 224 K HN -0.046 nan 8.250 nan 0.000 0.466 225 V N 3.620 123.564 119.914 0.050 0.000 2.415 225 V HA 0.031 4.156 4.120 0.007 0.000 0.267 225 V C -1.712 174.390 176.094 0.014 0.000 1.042 225 V CA -1.108 61.215 62.300 0.040 0.000 1.000 225 V CB 0.877 32.727 31.823 0.045 0.000 1.015 225 V HN 0.040 nan 8.190 nan 0.000 0.478 226 P HA -0.115 nan 4.420 nan 0.000 0.216 226 P C 0.556 177.854 177.300 -0.003 0.000 1.150 226 P CA 0.696 63.793 63.100 -0.006 0.000 0.837 226 P CB 0.206 31.901 31.700 -0.010 0.000 0.786 227 L N -0.419 120.803 121.223 -0.001 0.000 2.358 227 L HA 0.480 4.824 4.340 0.007 0.000 0.274 227 L C 1.080 177.949 176.870 -0.002 0.000 1.136 227 L CA 0.359 55.197 54.840 -0.004 0.000 0.970 227 L CB -1.031 41.024 42.059 -0.007 0.000 1.314 227 L HN 0.282 nan 8.230 nan 0.000 0.427 228 G N 2.428 111.227 108.800 -0.001 0.000 2.175 228 G HA2 -0.269 3.696 3.960 0.007 0.000 0.244 228 G HA3 -0.269 3.696 3.960 0.007 0.000 0.244 228 G C 0.581 175.484 174.900 0.005 0.000 0.982 228 G CA -0.067 45.034 45.100 0.000 0.000 0.641 228 G HN 0.533 nan 8.290 nan 0.000 0.527 229 R N -0.935 119.570 120.500 0.009 0.000 3.416 229 R HA -0.199 4.145 4.340 0.007 0.000 0.263 229 R C 0.716 177.030 176.300 0.023 0.000 1.053 229 R CA 1.981 58.090 56.100 0.016 0.000 0.705 229 R CB -2.216 28.090 30.300 0.010 0.000 1.124 229 R HN 1.383 nan 8.270 nan 0.000 0.444 230 R N -0.317 120.196 120.500 0.021 0.000 2.710 230 R HA 0.314 4.659 4.340 0.007 0.000 0.270 230 R C -0.143 176.166 176.300 0.014 0.000 1.021 230 R CA -0.953 55.159 56.100 0.020 0.000 0.889 230 R CB 1.368 31.674 30.300 0.009 0.000 1.243 230 R HN 0.061 nan 8.270 nan 0.000 0.464 231 E N 1.811 122.015 120.200 0.007 0.000 2.392 231 E HA 0.354 4.708 4.350 0.007 0.000 0.256 231 E C -0.453 176.132 176.600 -0.026 0.000 1.145 231 E CA -0.420 55.970 56.400 -0.017 0.000 0.929 231 E CB 0.758 30.436 29.700 -0.036 0.000 0.998 231 E HN 0.640 nan 8.360 nan 0.000 0.442 232 A N 1.820 124.615 122.820 -0.041 0.000 2.445 232 A HA 0.261 4.586 4.320 0.007 0.000 0.242 232 A C 0.472 178.033 177.584 -0.038 0.000 1.075 232 A CA 0.061 52.075 52.037 -0.039 0.000 0.777 232 A CB -0.007 18.964 19.000 -0.048 0.000 1.013 232 A HN 0.718 nan 8.150 nan 0.000 0.493 233 S N 1.244 116.927 115.700 -0.029 0.000 2.617 233 S HA 0.483 4.957 4.470 0.007 0.000 0.269 233 S C 1.251 175.833 174.600 -0.030 0.000 1.292 233 S CA -0.162 58.021 58.200 -0.027 0.000 1.010 233 S CB 1.261 64.450 63.200 -0.019 0.000 0.944 233 S HN 1.605 nan 8.310 nan 0.000 0.536 234 A N 0.822 123.625 122.820 -0.029 0.000 1.940 234 A HA -0.143 4.181 4.320 0.007 0.000 0.219 234 A C 2.110 179.681 177.584 -0.020 0.000 1.176 234 A CA 1.789 53.809 52.037 -0.028 0.000 0.631 234 A CB -1.174 17.811 19.000 -0.024 0.000 0.814 234 A HN 1.023 nan 8.150 nan 0.000 0.446 235 E N -0.352 119.839 120.200 -0.015 0.000 2.110 235 E HA -0.269 4.085 4.350 0.007 0.000 0.193 235 E C 2.111 178.705 176.600 -0.009 0.000 0.988 235 E CA 1.428 57.823 56.400 -0.009 0.000 0.804 235 E CB -0.164 29.533 29.700 -0.005 0.000 0.745 235 E HN 0.785 nan 8.360 nan 0.000 0.458 236 Q N -0.144 119.647 119.800 -0.014 0.000 2.119 236 Q HA -0.149 4.195 4.340 0.007 0.000 0.201 236 Q C 2.221 178.211 176.000 -0.016 0.000 0.972 236 Q CA 1.064 56.858 55.803 -0.016 0.000 0.847 236 Q CB 0.049 28.775 28.738 -0.020 0.000 0.903 236 Q HN 0.377 nan 8.270 nan 0.000 0.433 237 I N 0.669 121.226 120.570 -0.021 0.000 2.202 237 I HA -0.211 3.964 4.170 0.007 0.000 0.242 237 I C 2.359 178.469 176.117 -0.012 0.000 1.091 237 I CA 1.318 62.604 61.300 -0.022 0.000 1.368 237 I CB -1.625 36.354 38.000 -0.035 0.000 1.058 237 I HN 0.112 nan 8.210 nan 0.000 0.410 238 A N 0.606 123.419 122.820 -0.011 0.000 1.978 238 A HA -0.231 4.093 4.320 0.007 0.000 0.220 238 A C 1.988 179.577 177.584 0.009 0.000 1.170 238 A CA 1.918 53.951 52.037 -0.007 0.000 0.636 238 A CB -0.646 18.350 19.000 -0.007 0.000 0.810 238 A HN 0.370 nan 8.150 nan 0.000 0.448 239 D N 0.031 120.440 120.400 0.014 0.000 2.149 239 D HA -0.098 4.546 4.640 0.007 0.000 0.198 239 D C 2.194 178.534 176.300 0.067 0.000 0.990 239 D CA 1.555 55.574 54.000 0.032 0.000 0.839 239 D CB -0.318 40.490 40.800 0.014 0.000 0.948 239 D HN 0.457 nan 8.370 nan 0.000 0.460 240 A N 0.391 123.244 122.820 0.055 0.000 1.929 240 A HA -0.076 4.248 4.320 0.007 0.000 0.216 240 A C 2.526 180.181 177.584 0.117 0.000 1.176 240 A CA 0.837 52.935 52.037 0.101 0.000 0.628 240 A CB -0.514 18.518 19.000 0.054 0.000 0.816 240 A HN 0.131 nan 8.150 nan 0.000 0.444 241 V N 0.680 120.621 119.914 0.045 0.000 2.295 241 V HA -0.250 3.875 4.120 0.007 0.000 0.246 241 V C 2.423 178.516 176.094 -0.002 0.000 1.049 241 V CA 1.746 64.047 62.300 0.002 0.000 1.024 241 V CB -0.718 31.084 31.823 -0.034 0.000 0.648 241 V HN 0.493 nan 8.190 nan 0.000 0.447 242 I N -0.189 120.393 120.570 0.021 0.000 2.194 242 I HA -0.263 3.912 4.170 0.007 0.000 0.246 242 I C 2.360 178.522 176.117 0.075 0.000 1.093 242 I CA 1.862 63.180 61.300 0.030 0.000 1.355 242 I CB -1.312 36.719 38.000 0.052 0.000 1.046 242 I HN 0.397 nan 8.210 nan 0.000 0.413 243 F N 1.682 121.627 119.950 -0.007 0.000 2.095 243 F HA -0.204 4.327 4.527 0.007 0.000 0.298 243 F C 2.372 178.174 175.800 0.005 0.000 1.104 243 F CA 1.640 59.642 58.000 0.003 0.000 1.232 243 F CB -0.608 38.392 39.000 0.001 0.000 0.987 243 F HN -0.062 nan 8.300 nan 0.000 0.475 244 L N 0.188 121.278 121.223 -0.221 0.000 2.131 244 L HA -0.159 4.185 4.340 0.007 0.000 0.210 244 L C 2.470 179.194 176.870 -0.243 0.000 1.092 244 L CA 1.282 55.932 54.840 -0.315 0.000 0.759 244 L CB -0.767 41.230 42.059 -0.104 0.000 0.903 244 L HN 0.312 nan 8.230 nan 0.000 0.435 245 V N -3.646 116.177 119.914 -0.152 0.000 3.129 245 V HA 0.032 4.157 4.120 0.007 0.000 0.259 245 V C 1.481 177.546 176.094 -0.049 0.000 1.116 245 V CA 0.396 62.641 62.300 -0.092 0.000 1.127 245 V CB -0.582 31.178 31.823 -0.105 0.000 0.742 245 V HN 0.407 nan 8.190 nan 0.000 0.474 246 S N 0.793 116.434 115.700 -0.097 0.000 2.624 246 S HA 0.495 4.969 4.470 0.007 0.000 0.263 246 S C 1.454 176.008 174.600 -0.076 0.000 1.287 246 S CA 0.193 58.366 58.200 -0.045 0.000 0.990 246 S CB 0.909 64.099 63.200 -0.017 0.000 0.950 246 S HN 0.660 nan 8.310 nan 0.000 0.561 247 G N 0.216 109.003 108.800 -0.022 0.000 2.559 247 G HA2 -0.046 3.919 3.960 0.007 0.000 0.216 247 G HA3 -0.046 3.919 3.960 0.007 0.000 0.216 247 G C 1.091 175.979 174.900 -0.020 0.000 1.126 247 G CA 0.439 45.530 45.100 -0.015 0.000 0.778 247 G HN 0.699 nan 8.290 nan 0.000 0.543 248 S N 0.054 115.735 115.700 -0.032 0.000 2.603 248 S HA 0.307 4.781 4.470 0.007 0.000 0.220 248 S C 1.727 176.267 174.600 -0.101 0.000 0.967 248 S CA 0.501 58.718 58.200 0.027 0.000 0.920 248 S CB 0.288 63.612 63.200 0.206 0.000 0.773 248 S HN 0.523 nan 8.310 nan 0.000 0.529 249 A N 0.324 122.964 122.820 -0.299 0.000 2.606 249 A HA 0.310 4.634 4.320 0.007 0.000 0.290 249 A C 1.417 178.922 177.584 -0.132 0.000 1.174 249 A CA -0.356 51.458 52.037 -0.372 0.000 0.958 249 A CB 0.128 18.664 19.000 -0.774 0.000 1.194 249 A HN 0.128 nan 8.150 nan 0.000 0.526 250 Q N -1.223 118.556 119.800 -0.036 0.000 2.291 250 Q HA -0.152 4.192 4.340 0.007 0.000 0.206 250 Q C 0.754 176.811 176.000 0.096 0.000 0.976 250 Q CA 1.373 57.191 55.803 0.025 0.000 0.875 250 Q CB -0.245 28.521 28.738 0.047 0.000 0.927 250 Q HN 0.850 nan 8.270 nan 0.000 0.450 251 Y N -0.265 120.019 120.300 -0.028 0.000 2.458 251 Y HA 0.265 4.819 4.550 0.007 0.000 0.256 251 Y C 0.231 176.125 175.900 -0.009 0.000 1.159 251 Y CA -0.449 57.645 58.100 -0.010 0.000 1.261 251 Y CB 0.620 39.083 38.460 0.004 0.000 1.119 251 Y HN -0.119 nan 8.280 nan 0.000 0.524 252 I N 1.070 121.633 120.570 -0.013 0.000 2.312 252 I HA 0.239 4.413 4.170 0.007 0.000 0.291 252 I C 0.090 176.153 176.117 -0.090 0.000 1.031 252 I CA -0.020 61.253 61.300 -0.046 0.000 1.293 252 I CB 1.051 39.041 38.000 -0.016 0.000 1.403 252 I HN -0.071 nan 8.210 nan 0.000 0.484 253 T N 3.720 118.208 114.554 -0.109 0.000 2.956 253 T HA 0.543 4.897 4.350 0.007 0.000 0.312 253 T C 0.440 175.101 174.700 -0.065 0.000 1.151 253 T CA 0.282 62.330 62.100 -0.087 0.000 1.024 253 T CB 1.481 70.292 68.868 -0.095 0.000 1.140 253 T HN 0.931 nan 8.240 nan 0.000 0.473 254 G N 2.454 111.228 108.800 -0.043 0.000 2.143 254 G HA2 -0.207 3.758 3.960 0.007 0.000 0.248 254 G HA3 -0.207 3.758 3.960 0.007 0.000 0.248 254 G C 0.139 175.028 174.900 -0.018 0.000 0.991 254 G CA 0.427 45.510 45.100 -0.028 0.000 0.689 254 G HN 0.922 nan 8.290 nan 0.000 0.522 255 S N -0.343 115.348 115.700 -0.014 0.000 2.541 255 S HA 0.727 5.201 4.470 0.007 0.000 0.283 255 S C 0.234 174.836 174.600 0.003 0.000 1.196 255 S CA -0.421 57.781 58.200 0.004 0.000 1.062 255 S CB 1.440 64.656 63.200 0.026 0.000 1.009 255 S HN 0.368 nan 8.310 nan 0.000 0.502 256 I N 3.376 123.949 120.570 0.004 0.000 2.382 256 I HA 0.380 4.554 4.170 0.007 0.000 0.285 256 I C -0.708 175.414 176.117 0.009 0.000 1.007 256 I CA -0.338 60.961 61.300 -0.002 0.000 1.142 256 I CB 1.078 39.067 38.000 -0.019 0.000 1.289 256 I HN 0.445 nan 8.210 nan 0.000 0.453 257 I N 6.809 127.391 120.570 0.020 0.000 2.301 257 I HA 0.219 4.393 4.170 0.007 0.000 0.292 257 I C 0.338 176.457 176.117 0.003 0.000 1.046 257 I CA -0.626 60.690 61.300 0.026 0.000 1.282 257 I CB 0.514 38.549 38.000 0.060 0.000 1.409 257 I HN 0.451 nan 8.210 nan 0.000 0.484 258 K N 5.196 125.593 120.400 -0.005 0.000 2.401 258 K HA 0.287 4.612 4.320 0.007 0.000 0.278 258 K C -0.578 176.012 176.600 -0.017 0.000 1.018 258 K CA -0.143 56.135 56.287 -0.015 0.000 0.981 258 K CB 1.225 33.717 32.500 -0.014 0.000 0.933 258 K HN 0.362 nan 8.250 nan 0.000 0.477 259 V N 4.245 124.144 119.914 -0.024 0.000 2.315 259 V HA 0.052 4.176 4.120 0.007 0.000 0.265 259 V C -0.242 175.832 176.094 -0.033 0.000 1.019 259 V CA -0.447 61.836 62.300 -0.028 0.000 0.824 259 V CB 0.505 32.312 31.823 -0.027 0.000 1.072 259 V HN 0.920 nan 8.190 nan 0.000 0.448 260 D N 1.606 121.990 120.400 -0.027 0.000 2.516 260 D HA 0.140 4.785 4.640 0.007 0.000 0.241 260 D C 1.309 177.600 176.300 -0.014 0.000 1.246 260 D CA 0.456 54.441 54.000 -0.026 0.000 0.808 260 D CB 0.670 41.457 40.800 -0.022 0.000 1.147 260 D HN 0.645 nan 8.370 nan 0.000 0.527 261 G N 0.689 109.481 108.800 -0.014 0.000 2.258 261 G HA2 -0.084 3.880 3.960 0.007 0.000 0.274 261 G HA3 -0.084 3.880 3.960 0.007 0.000 0.274 261 G C 1.274 176.173 174.900 -0.003 0.000 1.021 261 G CA 0.814 45.909 45.100 -0.009 0.000 0.798 261 G HN 1.445 nan 8.290 nan 0.000 0.507 262 G N -1.819 106.979 108.800 -0.002 0.000 2.159 262 G HA2 -0.169 3.795 3.960 0.007 0.000 0.256 262 G HA3 -0.169 3.795 3.960 0.007 0.000 0.256 262 G C 1.181 176.086 174.900 0.009 0.000 0.977 262 G CA 1.040 46.141 45.100 0.001 0.000 0.652 262 G HN 1.596 nan 8.290 nan 0.000 0.531 263 L N 2.092 123.325 121.223 0.018 0.000 2.042 263 L HA -0.023 4.321 4.340 0.007 0.000 0.210 263 L C 2.883 179.779 176.870 0.043 0.000 1.076 263 L CA 3.398 58.263 54.840 0.040 0.000 0.749 263 L CB -0.682 41.414 42.059 0.061 0.000 0.893 263 L HN 0.818 nan 8.230 nan 0.000 0.432 264 S N -1.621 114.099 115.700 0.033 0.000 2.507 264 S HA -0.080 4.394 4.470 0.007 0.000 0.235 264 S C 1.773 176.393 174.600 0.034 0.000 0.988 264 S CA 0.931 59.153 58.200 0.037 0.000 0.944 264 S CB -0.742 62.472 63.200 0.024 0.000 0.762 264 S HN 0.533 nan 8.310 nan 0.000 0.526 265 L N 1.211 122.449 121.223 0.024 0.000 2.558 265 L HA 0.254 4.598 4.340 0.007 0.000 0.225 265 L C -0.023 176.857 176.870 0.017 0.000 1.128 265 L CA -0.095 54.760 54.840 0.024 0.000 0.868 265 L CB -0.042 42.026 42.059 0.015 0.000 1.006 265 L HN 0.183 nan 8.230 nan 0.000 0.454 266 V N 0.734 120.646 119.914 -0.003 0.000 2.385 266 V HA 0.074 4.198 4.120 0.007 0.000 0.269 266 V C 0.177 176.236 176.094 -0.059 0.000 1.043 266 V CA -0.831 61.424 62.300 -0.075 0.000 0.906 266 V CB 0.304 32.077 31.823 -0.084 0.000 0.995 266 V HN 0.369 nan 8.190 nan 0.000 0.467 267 H N 3.577 122.656 119.070 0.014 0.000 2.660 267 H HA 0.663 5.224 4.556 0.007 0.000 0.374 267 H C 0.463 175.794 175.328 0.005 0.000 1.291 267 H CA 0.087 56.142 56.048 0.012 0.000 1.437 267 H CB 0.378 30.145 29.762 0.010 0.000 1.509 267 H HN 0.729 nan 8.280 nan 0.000 0.614 268 A N 0.000 122.955 122.820 0.225 0.000 2.254 268 A HA 0.000 4.324 4.320 0.007 0.000 0.244 268 A CA 0.000 52.121 52.037 0.140 0.000 0.836 268 A CB 0.000 19.056 19.000 0.093 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486