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 3jq8_1_B DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE XNLSIVNLCD AMVDQPXMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.544 176.600 -0.093 0.000 1.382 2 E CA 0.000 56.369 56.400 -0.052 0.000 0.976 2 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 3 A N 4.827 127.577 122.820 -0.116 0.000 2.354 3 A HA 0.664 4.984 4.320 -0.000 0.000 0.269 3 A C -2.192 175.259 177.584 -0.221 0.000 1.109 3 A CA -1.105 50.817 52.037 -0.191 0.000 0.800 3 A CB 0.068 18.947 19.000 -0.202 0.000 1.045 3 A HN 0.418 nan 8.150 nan 0.000 0.489 4 P HA 0.383 nan 4.420 nan 0.000 0.272 4 P C -0.566 176.617 177.300 -0.195 0.000 1.230 4 P CA -0.009 62.917 63.100 -0.289 0.000 0.788 4 P CB 1.058 32.454 31.700 -0.508 0.000 0.949 5 A N 0.852 123.650 122.820 -0.037 0.000 2.350 5 A HA 0.732 5.051 4.320 -0.000 0.000 0.324 5 A C -0.673 177.008 177.584 0.161 0.000 1.118 5 A CA -0.645 51.382 52.037 -0.018 0.000 0.783 5 A CB 1.245 20.217 19.000 -0.046 0.000 1.236 5 A HN 0.605 nan 8.150 nan 0.000 0.457 6 A N 1.263 124.162 122.820 0.133 0.000 2.374 6 A HA 0.709 5.029 4.320 -0.000 0.000 0.317 6 A C -0.983 176.657 177.584 0.093 0.000 1.094 6 A CA -0.487 51.597 52.037 0.080 0.000 0.765 6 A CB 1.433 20.375 19.000 -0.097 0.000 1.268 6 A HN 1.124 nan 8.150 nan 0.000 0.438 7 V N 2.460 122.426 119.914 0.086 0.000 2.347 7 V HA 0.424 4.544 4.120 -0.000 0.000 0.280 7 V C -0.536 175.579 176.094 0.036 0.000 1.021 7 V CA -0.355 62.002 62.300 0.094 0.000 0.847 7 V CB 1.346 33.238 31.823 0.114 0.000 0.990 7 V HN 0.626 nan 8.190 nan 0.000 0.444 8 V N 4.563 124.513 119.914 0.060 0.000 2.378 8 V HA 0.396 4.516 4.120 -0.000 0.000 0.288 8 V C 0.469 176.624 176.094 0.101 0.000 1.016 8 V CA -0.610 61.716 62.300 0.043 0.000 0.840 8 V CB 1.960 33.802 31.823 0.031 0.000 0.994 8 V HN 0.975 nan 8.190 nan 0.000 0.431 9 T N 0.848 115.439 114.554 0.061 0.000 2.907 9 T HA 0.510 4.860 4.350 -0.000 0.000 0.298 9 T C 1.053 175.892 174.700 0.231 0.000 1.017 9 T CA 0.315 62.483 62.100 0.114 0.000 1.118 9 T CB 1.277 70.074 68.868 -0.118 0.000 0.948 9 T HN 1.838 nan 8.240 nan 0.000 0.531 10 G N 1.330 110.409 108.800 0.465 0.000 2.338 10 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.296 10 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.296 10 G C 0.619 175.615 174.900 0.160 0.000 1.040 10 G CA -0.034 45.224 45.100 0.263 0.000 1.004 10 G HN 1.532 nan 8.290 nan 0.000 0.509 11 A N -0.911 122.004 122.820 0.158 0.000 2.345 11 A HA 0.731 5.051 4.320 -0.000 0.000 0.225 11 A C 2.305 179.930 177.584 0.068 0.000 1.243 11 A CA 1.220 53.316 52.037 0.099 0.000 0.875 11 A CB -0.057 19.002 19.000 0.098 0.000 0.929 11 A HN 1.734 nan 8.150 nan 0.000 0.502 12 A N 0.034 122.897 122.820 0.071 0.000 2.015 12 A HA 0.100 4.420 4.320 -0.000 0.000 0.219 12 A C 1.079 178.666 177.584 0.005 0.000 1.163 12 A CA 1.068 53.115 52.037 0.018 0.000 0.646 12 A CB 0.021 19.017 19.000 -0.007 0.000 0.806 12 A HN 0.446 nan 8.150 nan 0.000 0.448 13 K N -2.425 117.988 120.400 0.022 0.000 2.480 13 K HA 0.596 4.916 4.320 -0.000 0.000 0.258 13 K C 0.076 176.684 176.600 0.013 0.000 0.990 13 K CA -0.981 55.313 56.287 0.012 0.000 0.857 13 K CB 2.093 34.603 32.500 0.016 0.000 1.384 13 K HN 0.258 nan 8.250 nan 0.000 0.446 14 R N -0.280 120.221 120.500 0.002 0.000 3.923 14 R HA -0.318 4.022 4.340 -0.000 0.000 0.400 14 R C 1.492 177.789 176.300 -0.006 0.000 0.241 14 R CA 1.656 57.754 56.100 -0.004 0.000 1.284 14 R CB -1.528 28.768 30.300 -0.006 0.000 1.006 14 R HN 0.631 nan 8.270 nan 0.000 0.559 15 I N 0.453 121.016 120.570 -0.011 0.000 2.226 15 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 15 I C 2.502 178.617 176.117 -0.003 0.000 1.100 15 I CA 1.793 63.085 61.300 -0.014 0.000 1.374 15 I CB -0.644 37.340 38.000 -0.026 0.000 1.057 15 I HN 0.756 nan 8.210 nan 0.000 0.413 16 G N 0.599 109.406 108.800 0.011 0.000 2.418 16 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 16 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 16 G C 1.786 176.698 174.900 0.021 0.000 1.158 16 G CA 0.666 45.780 45.100 0.024 0.000 0.771 16 G HN 0.287 nan 8.290 nan 0.000 0.545 17 R N 0.532 121.042 120.500 0.017 0.000 2.081 17 R HA 0.045 4.385 4.340 -0.000 0.000 0.235 17 R C 2.864 179.166 176.300 0.004 0.000 1.131 17 R CA 1.414 57.520 56.100 0.010 0.000 0.960 17 R CB -0.389 29.912 30.300 0.002 0.000 0.856 17 R HN 0.278 nan 8.270 nan 0.000 0.436 18 A N 1.152 123.972 122.820 0.001 0.000 1.908 18 A HA -0.165 4.154 4.320 -0.000 0.000 0.218 18 A C 2.141 179.725 177.584 -0.002 0.000 1.181 18 A CA 1.560 53.597 52.037 -0.001 0.000 0.627 18 A CB -0.518 18.479 19.000 -0.005 0.000 0.818 18 A HN 0.369 nan 8.150 nan 0.000 0.445 19 I N -0.370 120.195 120.570 -0.008 0.000 2.226 19 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 19 I C 2.974 179.078 176.117 -0.021 0.000 1.100 19 I CA 1.047 62.334 61.300 -0.022 0.000 1.374 19 I CB -0.347 37.635 38.000 -0.031 0.000 1.057 19 I HN 0.356 nan 8.210 nan 0.000 0.413 20 A N 0.449 123.267 122.820 -0.003 0.000 1.877 20 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 20 A C 2.437 180.044 177.584 0.037 0.000 1.186 20 A CA 1.777 53.821 52.037 0.012 0.000 0.620 20 A CB -1.026 17.988 19.000 0.023 0.000 0.822 20 A HN 0.219 nan 8.150 nan 0.000 0.443 21 V N 0.443 120.373 119.914 0.028 0.000 2.332 21 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 21 V C 2.589 178.732 176.094 0.082 0.000 1.055 21 V CA 2.225 64.554 62.300 0.048 0.000 1.038 21 V CB -0.624 31.210 31.823 0.020 0.000 0.651 21 V HN 0.444 nan 8.190 nan 0.000 0.450 22 K N -0.233 120.194 120.400 0.045 0.000 2.026 22 K HA -0.105 4.214 4.320 -0.000 0.000 0.208 22 K C 2.134 178.764 176.600 0.051 0.000 1.048 22 K CA 1.438 57.749 56.287 0.040 0.000 0.929 22 K CB -0.525 31.983 32.500 0.014 0.000 0.713 22 K HN 0.390 nan 8.250 nan 0.000 0.439 23 L N 0.003 121.235 121.223 0.015 0.000 2.017 23 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 23 L C 2.750 179.723 176.870 0.172 0.000 1.073 23 L CA 1.377 56.212 54.840 -0.007 0.000 0.745 23 L CB -0.654 41.277 42.059 -0.215 0.000 0.894 23 L HN 0.372 nan 8.230 nan 0.000 0.432 24 H N 0.316 119.420 119.070 0.057 0.000 2.387 24 H HA -0.190 4.366 4.556 -0.000 0.000 0.299 24 H C 2.161 177.517 175.328 0.048 0.000 1.099 24 H CA 1.864 57.943 56.048 0.052 0.000 1.315 24 H CB 0.254 30.029 29.762 0.021 0.000 1.380 24 H HN 0.463 nan 8.280 nan 0.000 0.513 25 Q N -0.579 119.290 119.800 0.115 0.000 2.224 25 Q HA -0.059 4.281 4.340 -0.000 0.000 0.203 25 Q C 1.688 177.700 176.000 0.021 0.000 0.970 25 Q CA 1.545 57.381 55.803 0.054 0.000 0.865 25 Q CB 0.307 29.089 28.738 0.073 0.000 0.922 25 Q HN 0.368 nan 8.270 nan 0.000 0.445 26 T N -1.124 113.470 114.554 0.066 0.000 3.148 26 T HA 0.137 4.487 4.350 -0.000 0.000 0.253 26 T C 1.038 175.748 174.700 0.016 0.000 1.134 26 T CA 0.692 62.842 62.100 0.084 0.000 1.051 26 T CB 0.324 69.310 68.868 0.197 0.000 0.959 26 T HN 0.552 nan 8.240 nan 0.000 0.525 27 G N 0.537 109.299 108.800 -0.063 0.000 2.159 27 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.227 27 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.227 27 G C -0.095 174.663 174.900 -0.237 0.000 0.986 27 G CA -0.655 44.332 45.100 -0.188 0.000 0.651 27 G HN 0.520 nan 8.290 nan 0.000 0.523 28 Y N 1.062 121.252 120.300 -0.183 0.000 2.346 28 Y HA 0.541 5.091 4.550 -0.000 0.000 0.330 28 Y C 1.510 177.273 175.900 -0.228 0.000 1.178 28 Y CA -0.111 57.886 58.100 -0.171 0.000 1.331 28 Y CB 0.591 38.992 38.460 -0.099 0.000 1.253 28 Y HN 0.129 nan 8.280 nan 0.000 0.529 29 R N 2.077 122.456 120.500 -0.202 0.000 2.357 29 R HA 0.543 4.883 4.340 -0.000 0.000 0.296 29 R C -1.127 174.928 176.300 -0.407 0.000 1.052 29 R CA -0.813 54.993 56.100 -0.489 0.000 0.988 29 R CB 0.921 30.530 30.300 -1.150 0.000 1.025 29 R HN 0.503 nan 8.270 nan 0.000 0.469 30 V N -0.337 119.466 119.914 -0.185 0.000 2.604 30 V HA 0.501 4.621 4.120 -0.000 0.000 0.305 30 V C -0.225 176.039 176.094 0.284 0.000 1.043 30 V CA -1.014 61.327 62.300 0.068 0.000 0.888 30 V CB 2.003 33.886 31.823 0.099 0.000 0.995 30 V HN 0.385 nan 8.190 nan 0.000 0.429 31 V N 5.808 125.904 119.914 0.303 0.000 2.348 31 V HA 0.401 4.521 4.120 -0.000 0.000 0.270 31 V C 0.201 176.418 176.094 0.204 0.000 1.037 31 V CA -0.153 62.320 62.300 0.289 0.000 0.872 31 V CB 1.045 33.023 31.823 0.258 0.000 1.002 31 V HN 0.795 nan 8.190 nan 0.000 0.464 32 I N 6.017 126.702 120.570 0.192 0.000 2.278 32 I HA 0.186 4.356 4.170 -0.000 0.000 0.296 32 I C 0.674 176.932 176.117 0.234 0.000 1.121 32 I CA -0.000 61.407 61.300 0.178 0.000 1.267 32 I CB -0.092 37.987 38.000 0.131 0.000 1.447 32 I HN 0.639 nan 8.210 nan 0.000 0.509 33 H N 8.034 127.187 119.070 0.137 0.000 2.582 33 H HA 0.259 4.815 4.556 -0.000 0.000 0.345 33 H C -1.391 174.046 175.328 0.181 0.000 1.104 33 H CA -0.089 56.023 56.048 0.108 0.000 1.390 33 H CB 0.975 30.765 29.762 0.047 0.000 1.461 33 H HN 0.565 nan 8.280 nan 0.000 0.551 34 Y N 2.337 122.185 120.300 -0.753 0.000 2.625 34 Y HA 0.264 4.814 4.550 -0.000 0.000 0.338 34 Y C 0.167 175.785 175.900 -0.469 0.000 1.123 34 Y CA -0.972 56.842 58.100 -0.476 0.000 1.046 34 Y CB 1.053 39.408 38.460 -0.175 0.000 1.299 34 Y HN 0.697 nan 8.280 nan 0.000 0.464 35 H N 0.581 119.563 119.070 -0.146 0.000 2.320 35 H HA 0.214 4.770 4.556 -0.000 0.000 0.321 35 H C 0.212 175.605 175.328 0.108 0.000 1.141 35 H CA 0.624 56.618 56.048 -0.089 0.000 1.670 35 H CB 0.507 30.287 29.762 0.030 0.000 1.515 35 H HN 0.756 nan 8.280 nan 0.000 0.638 36 N N 0.624 119.275 118.700 -0.082 0.000 2.387 36 N HA -0.023 4.716 4.740 -0.000 0.000 0.176 36 N C 0.448 175.988 175.510 0.050 0.000 1.022 36 N CA 0.355 53.335 53.050 -0.116 0.000 0.883 36 N CB 0.117 38.500 38.487 -0.174 0.000 1.019 36 N HN 0.075 nan 8.380 nan 0.000 0.435 37 S N 1.734 117.479 115.700 0.074 0.000 3.944 37 S HA 0.223 4.693 4.470 -0.000 0.000 0.215 37 S C 1.352 175.760 174.600 -0.320 0.000 1.220 37 S CA -0.242 57.925 58.200 -0.055 0.000 0.950 37 S CB -0.004 63.181 63.200 -0.025 0.000 1.615 37 S HN 0.320 nan 8.310 nan 0.000 0.466 38 A N 2.292 124.906 122.820 -0.344 0.000 1.841 38 A HA -0.149 4.171 4.320 -0.000 0.000 0.214 38 A C 2.102 179.401 177.584 -0.475 0.000 1.195 38 A CA 1.380 53.036 52.037 -0.636 0.000 0.611 38 A CB -0.526 18.349 19.000 -0.207 0.000 0.835 38 A HN 0.655 nan 8.150 nan 0.000 0.443 39 E N -0.134 119.917 120.200 -0.248 0.000 2.070 39 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 39 E C 2.108 178.605 176.600 -0.171 0.000 1.004 39 E CA 1.291 57.590 56.400 -0.169 0.000 0.805 39 E CB -0.275 29.362 29.700 -0.105 0.000 0.744 39 E HN 0.520 nan 8.360 nan 0.000 0.451 40 A N 0.937 123.654 122.820 -0.173 0.000 1.930 40 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 40 A C 2.334 179.829 177.584 -0.148 0.000 1.175 40 A CA 1.711 53.670 52.037 -0.129 0.000 0.627 40 A CB -0.615 18.330 19.000 -0.093 0.000 0.815 40 A HN 0.427 nan 8.150 nan 0.000 0.443 41 A N -0.487 122.179 122.820 -0.255 0.000 1.873 41 A HA 0.039 4.359 4.320 -0.000 0.000 0.215 41 A C 2.184 179.673 177.584 -0.159 0.000 1.186 41 A CA 1.683 53.585 52.037 -0.224 0.000 0.616 41 A CB -0.938 17.805 19.000 -0.427 0.000 0.823 41 A HN 0.407 nan 8.150 nan 0.000 0.442 42 V N -0.197 119.593 119.914 -0.206 0.000 2.407 42 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 42 V C 2.749 178.797 176.094 -0.077 0.000 1.055 42 V CA 2.219 64.452 62.300 -0.111 0.000 1.049 42 V CB -0.834 30.923 31.823 -0.110 0.000 0.662 42 V HN 0.640 nan 8.190 nan 0.000 0.455 43 S N -0.118 115.529 115.700 -0.089 0.000 2.382 43 S HA -0.161 4.309 4.470 -0.000 0.000 0.228 43 S C 1.889 176.456 174.600 -0.056 0.000 1.027 43 S CA 1.720 59.881 58.200 -0.064 0.000 0.991 43 S CB -0.262 62.900 63.200 -0.065 0.000 0.823 43 S HN 0.453 nan 8.310 nan 0.000 0.469 44 L N 1.657 122.844 121.223 -0.061 0.000 2.109 44 L HA 0.272 4.612 4.340 -0.000 0.000 0.207 44 L C 2.440 179.272 176.870 -0.062 0.000 1.086 44 L CA 1.852 56.658 54.840 -0.056 0.000 0.760 44 L CB -1.235 40.797 42.059 -0.046 0.000 0.910 44 L HN 0.286 nan 8.230 nan 0.000 0.437 45 A N -0.465 122.329 122.820 -0.043 0.000 1.883 45 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 45 A C 2.016 179.582 177.584 -0.029 0.000 1.186 45 A CA 2.040 54.064 52.037 -0.023 0.000 0.624 45 A CB -0.922 18.083 19.000 0.009 0.000 0.822 45 A HN 0.543 nan 8.150 nan 0.000 0.444 46 D N -0.829 119.554 120.400 -0.028 0.000 2.117 46 D HA -0.159 4.480 4.640 -0.000 0.000 0.197 46 D C 1.886 178.169 176.300 -0.027 0.000 0.987 46 D CA 1.549 55.537 54.000 -0.020 0.000 0.829 46 D CB -0.367 40.422 40.800 -0.020 0.000 0.961 46 D HN 0.731 nan 8.370 nan 0.000 0.460 47 E N 0.142 120.316 120.200 -0.043 0.000 2.106 47 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 47 E C 2.252 178.809 176.600 -0.071 0.000 0.984 47 E CA 0.377 56.750 56.400 -0.045 0.000 0.806 47 E CB 0.062 29.735 29.700 -0.045 0.000 0.750 47 E HN 0.217 nan 8.360 nan 0.000 0.458 48 L N 0.693 121.830 121.223 -0.143 0.000 2.179 48 L HA -0.070 4.269 4.340 -0.000 0.000 0.208 48 L C 2.062 178.851 176.870 -0.135 0.000 1.096 48 L CA 0.358 55.007 54.840 -0.318 0.000 0.779 48 L CB -0.267 41.409 42.059 -0.637 0.000 0.922 48 L HN 0.120 nan 8.230 nan 0.000 0.443 49 N N 0.375 119.051 118.700 -0.039 0.000 2.331 49 N HA -0.161 4.579 4.740 -0.000 0.000 0.180 49 N C 1.733 177.270 175.510 0.046 0.000 1.019 49 N CA 0.906 53.980 53.050 0.041 0.000 0.881 49 N CB 0.024 38.536 38.487 0.042 0.000 0.972 49 N HN 0.301 nan 8.380 nan 0.000 0.435 50 K N 0.971 121.385 120.400 0.023 0.000 2.147 50 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 50 K C 1.590 178.215 176.600 0.042 0.000 1.049 50 K CA 1.106 57.409 56.287 0.026 0.000 0.936 50 K CB 0.198 32.705 32.500 0.011 0.000 0.722 50 K HN -0.014 nan 8.250 nan 0.000 0.446 51 E N -0.068 120.170 120.200 0.064 0.000 2.060 51 E HA 0.049 4.399 4.350 -0.000 0.000 0.189 51 E C -0.208 176.458 176.600 0.109 0.000 0.974 51 E CA 0.857 57.314 56.400 0.095 0.000 0.808 51 E CB 0.476 30.261 29.700 0.143 0.000 0.768 51 E HN 0.025 nan 8.360 nan 0.000 0.453 52 R N -0.068 120.527 120.500 0.158 0.000 2.514 52 R HA 0.305 4.645 4.340 -0.000 0.000 0.296 52 R C -1.118 175.255 176.300 0.121 0.000 1.012 52 R CA -0.443 55.728 56.100 0.117 0.000 0.897 52 R CB 1.988 32.338 30.300 0.082 0.000 1.184 52 R HN -0.035 nan 8.270 nan 0.000 0.440 53 S N 2.313 118.062 115.700 0.081 0.000 2.549 53 S HA -0.007 4.463 4.470 -0.000 0.000 0.286 53 S C 0.510 175.173 174.600 0.104 0.000 1.314 53 S CA 0.093 58.341 58.200 0.080 0.000 1.062 53 S CB 0.146 63.380 63.200 0.056 0.000 0.865 53 S HN 0.746 nan 8.310 nan 0.000 0.498 54 N N 1.846 120.619 118.700 0.123 0.000 2.727 54 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 54 N C 0.514 176.193 175.510 0.281 0.000 1.048 54 N CA 1.321 54.476 53.050 0.175 0.000 0.714 54 N CB -1.983 36.588 38.487 0.140 0.000 0.959 54 N HN 0.851 nan 8.380 nan 0.000 0.544 55 T N -4.498 110.211 114.554 0.260 0.000 3.043 55 T HA 0.599 4.949 4.350 -0.000 0.000 0.272 55 T C 0.372 175.216 174.700 0.240 0.000 0.990 55 T CA 0.399 62.624 62.100 0.209 0.000 0.897 55 T CB 0.885 69.882 68.868 0.213 0.000 1.111 55 T HN 0.498 nan 8.240 nan 0.000 0.529 56 A N 1.244 124.257 122.820 0.321 0.000 2.488 56 A HA 0.796 5.116 4.320 -0.000 0.000 0.298 56 A C -0.778 176.970 177.584 0.273 0.000 1.044 56 A CA -0.732 51.477 52.037 0.287 0.000 0.693 56 A CB 1.817 20.858 19.000 0.069 0.000 1.272 56 A HN 1.008 nan 8.150 nan 0.000 0.402 57 V N 0.236 120.318 119.914 0.280 0.000 3.007 57 V HA 0.916 5.035 4.120 -0.000 0.000 0.311 57 V C 0.077 176.262 176.094 0.150 0.000 1.120 57 V CA -0.500 61.888 62.300 0.146 0.000 0.980 57 V CB 1.001 32.844 31.823 0.033 0.000 1.033 57 V HN 1.752 nan 8.190 nan 0.000 0.429 58 V N -0.330 119.665 119.914 0.135 0.000 2.997 58 V HA 0.857 4.977 4.120 -0.000 0.000 0.311 58 V C 0.057 176.257 176.094 0.176 0.000 1.066 58 V CA -0.321 62.101 62.300 0.204 0.000 1.039 58 V CB 1.368 33.354 31.823 0.271 0.000 1.081 58 V HN 1.639 nan 8.190 nan 0.000 0.467 59 C N 3.416 122.813 119.300 0.162 0.000 2.789 59 C HA 0.367 4.827 4.460 -0.000 0.000 0.367 59 C C -0.532 174.309 174.990 -0.248 0.000 1.062 59 C CA -0.395 58.642 59.018 0.031 0.000 1.297 59 C CB 0.629 28.432 27.740 0.105 0.000 1.794 59 C HN 1.089 nan 8.230 nan 0.000 0.474 60 Q N 3.124 122.667 119.800 -0.428 0.000 2.304 60 Q HA 0.658 4.998 4.340 -0.000 0.000 0.260 60 Q C -0.421 175.422 176.000 -0.261 0.000 0.965 60 Q CA 0.439 55.787 55.803 -0.758 0.000 0.898 60 Q CB 1.631 30.017 28.738 -0.586 0.000 1.196 60 Q HN 1.060 nan 8.270 nan 0.000 0.402 61 A N 4.088 126.804 122.820 -0.173 0.000 2.547 61 A HA 0.253 4.573 4.320 -0.000 0.000 0.298 61 A C -1.394 176.310 177.584 0.200 0.000 1.062 61 A CA -0.807 51.296 52.037 0.110 0.000 0.748 61 A CB 1.157 20.286 19.000 0.216 0.000 1.288 61 A HN 0.678 nan 8.150 nan 0.000 0.396 62 D N 1.854 122.319 120.400 0.109 0.000 2.308 62 D HA 0.445 5.085 4.640 -0.000 0.000 0.251 62 D C 0.286 176.546 176.300 -0.066 0.000 1.127 62 D CA -0.016 53.935 54.000 -0.082 0.000 0.876 62 D CB 1.037 41.833 40.800 -0.006 0.000 1.176 62 D HN 0.429 nan 8.370 nan 0.000 0.446 63 L N 2.685 123.831 121.223 -0.129 0.000 2.910 63 L HA 0.142 4.482 4.340 -0.000 0.000 0.252 63 L C 0.707 177.545 176.870 -0.052 0.000 1.195 63 L CA -0.247 54.554 54.840 -0.065 0.000 1.003 63 L CB 0.361 42.385 42.059 -0.058 0.000 1.328 63 L HN 0.243 nan 8.230 nan 0.000 0.540 64 T N 0.721 115.234 114.554 -0.068 0.000 2.934 64 T HA -0.056 4.294 4.350 -0.000 0.000 0.306 64 T C 0.449 175.147 174.700 -0.003 0.000 1.042 64 T CA 0.075 62.161 62.100 -0.022 0.000 1.145 64 T CB 0.386 69.247 68.868 -0.011 0.000 0.982 64 T HN 0.126 nan 8.240 nan 0.000 0.544 65 N N 2.008 120.713 118.700 0.009 0.000 2.454 65 N HA 0.249 4.988 4.740 -0.000 0.000 0.260 65 N C -0.307 175.213 175.510 0.015 0.000 1.218 65 N CA 0.272 53.330 53.050 0.014 0.000 0.904 65 N CB 0.280 38.775 38.487 0.013 0.000 1.065 65 N HN 0.803 nan 8.380 nan 0.000 0.462 66 S N 1.499 117.209 115.700 0.017 0.000 2.636 66 S HA 0.302 4.772 4.470 -0.000 0.000 0.266 66 S C 0.230 174.841 174.600 0.019 0.000 1.147 66 S CA -0.976 57.235 58.200 0.017 0.000 0.815 66 S CB 0.386 63.596 63.200 0.017 0.000 1.119 66 S HN 0.598 nan 8.310 nan 0.000 0.470 67 N N -0.353 118.357 118.700 0.017 0.000 2.381 67 N HA -0.043 4.697 4.740 -0.000 0.000 0.182 67 N C 1.247 176.768 175.510 0.017 0.000 1.025 67 N CA 0.940 54.000 53.050 0.017 0.000 0.888 67 N CB -0.008 38.487 38.487 0.014 0.000 0.965 67 N HN 0.361 nan 8.380 nan 0.000 0.438 68 V N 0.816 120.740 119.914 0.016 0.000 3.506 68 V HA 0.017 4.137 4.120 -0.000 0.000 0.263 68 V C 1.774 177.876 176.094 0.014 0.000 1.203 68 V CA 0.262 62.570 62.300 0.014 0.000 1.133 68 V CB 0.020 31.851 31.823 0.014 0.000 0.802 68 V HN 0.194 nan 8.190 nan 0.000 0.459 69 L N 1.807 123.039 121.223 0.016 0.000 2.043 69 L HA -0.074 4.266 4.340 -0.000 0.000 0.212 69 L C -0.299 176.579 176.870 0.013 0.000 1.075 69 L CA 2.688 57.537 54.840 0.014 0.000 0.752 69 L CB -1.615 40.455 42.059 0.018 0.000 0.891 69 L HN 0.258 nan 8.230 nan 0.000 0.432 70 P HA -0.201 nan 4.420 nan 0.000 0.216 70 P C 1.532 178.831 177.300 -0.002 0.000 1.153 70 P CA 2.199 65.306 63.100 0.012 0.000 0.858 70 P CB -0.217 31.496 31.700 0.022 0.000 0.789 71 A N -0.889 121.933 122.820 0.002 0.000 1.898 71 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 71 A C 2.328 179.913 177.584 0.002 0.000 1.181 71 A CA 1.978 54.015 52.037 -0.000 0.000 0.620 71 A CB -1.464 17.537 19.000 0.003 0.000 0.819 71 A HN 0.119 nan 8.150 nan 0.000 0.442 72 S N -0.844 114.859 115.700 0.005 0.000 2.399 72 S HA -0.188 4.282 4.470 -0.000 0.000 0.231 72 S C 1.871 176.471 174.600 -0.001 0.000 1.022 72 S CA 1.432 59.636 58.200 0.007 0.000 0.983 72 S CB -0.622 62.584 63.200 0.010 0.000 0.803 72 S HN 0.722 nan 8.310 nan 0.000 0.480 73 C N 1.033 120.326 119.300 -0.011 0.000 2.475 73 C HA 0.066 4.526 4.460 -0.000 0.000 0.279 73 C C 2.726 177.713 174.990 -0.005 0.000 1.322 73 C CA 0.485 59.489 59.018 -0.023 0.000 1.734 73 C CB -1.022 26.697 27.740 -0.035 0.000 2.005 73 C HN 0.617 nan 8.230 nan 0.000 0.495 74 E N 1.743 121.939 120.200 -0.007 0.000 2.118 74 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 74 E C 1.944 178.554 176.600 0.018 0.000 0.992 74 E CA 1.809 58.209 56.400 -0.001 0.000 0.804 74 E CB -0.227 29.463 29.700 -0.017 0.000 0.741 74 E HN 0.592 nan 8.360 nan 0.000 0.458 75 E N 0.215 120.425 120.200 0.017 0.000 2.107 75 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 75 E C 1.948 178.577 176.600 0.048 0.000 0.982 75 E CA 1.318 57.735 56.400 0.028 0.000 0.809 75 E CB -0.373 29.339 29.700 0.020 0.000 0.756 75 E HN 0.463 nan 8.360 nan 0.000 0.459 76 I N 0.494 121.091 120.570 0.046 0.000 2.194 76 I HA -0.280 3.890 4.170 -0.000 0.000 0.246 76 I C 1.892 178.068 176.117 0.099 0.000 1.093 76 I CA 0.768 62.106 61.300 0.064 0.000 1.355 76 I CB -0.358 37.652 38.000 0.017 0.000 1.046 76 I HN 0.199 nan 8.210 nan 0.000 0.413 77 I N 0.660 121.297 120.570 0.113 0.000 2.233 77 I HA -0.211 3.958 4.170 -0.000 0.000 0.243 77 I C 2.201 178.480 176.117 0.271 0.000 1.093 77 I CA 1.417 62.834 61.300 0.195 0.000 1.380 77 I CB -1.669 36.447 38.000 0.193 0.000 1.067 77 I HN 0.287 nan 8.210 nan 0.000 0.413 78 N N 1.067 119.868 118.700 0.168 0.000 2.192 78 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 78 N C 1.954 177.558 175.510 0.157 0.000 1.013 78 N CA 1.384 54.522 53.050 0.146 0.000 0.863 78 N CB -0.293 38.222 38.487 0.047 0.000 0.990 78 N HN 0.255 nan 8.380 nan 0.000 0.430 79 S N -0.405 115.361 115.700 0.109 0.000 2.428 79 S HA -0.076 4.394 4.470 -0.000 0.000 0.230 79 S C 2.164 176.777 174.600 0.022 0.000 1.014 79 S CA 0.414 58.646 58.200 0.053 0.000 0.957 79 S CB -0.284 62.944 63.200 0.047 0.000 0.784 79 S HN 0.519 nan 8.310 nan 0.000 0.499 80 C N 0.769 120.122 119.300 0.089 0.000 2.457 80 C HA 0.068 4.528 4.460 -0.000 0.000 0.278 80 C C 2.171 177.140 174.990 -0.035 0.000 1.309 80 C CA 0.280 59.332 59.018 0.057 0.000 1.735 80 C CB -1.560 26.228 27.740 0.080 0.000 1.992 80 C HN 0.577 nan 8.230 nan 0.000 0.493 81 F N 0.901 120.867 119.950 0.028 0.000 2.186 81 F HA 0.009 4.535 4.527 -0.000 0.000 0.299 81 F C 2.709 178.486 175.800 -0.038 0.000 1.090 81 F CA 1.379 59.384 58.000 0.009 0.000 1.307 81 F CB -0.503 38.493 39.000 -0.007 0.000 1.019 81 F HN 0.116 nan 8.300 nan 0.000 0.489 82 R N -0.008 120.553 120.500 0.102 0.000 2.083 82 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 82 R C 2.345 178.574 176.300 -0.117 0.000 1.137 82 R CA 1.499 57.597 56.100 -0.002 0.000 0.951 82 R CB -0.723 29.565 30.300 -0.021 0.000 0.851 82 R HN 0.314 nan 8.270 nan 0.000 0.434 83 A N -0.515 122.118 122.820 -0.311 0.000 1.935 83 A HA -0.006 4.314 4.320 -0.000 0.000 0.214 83 A C 1.448 178.670 177.584 -0.603 0.000 1.178 83 A CA 0.870 52.515 52.037 -0.653 0.000 0.640 83 A CB -0.012 18.233 19.000 -1.258 0.000 0.825 83 A HN 0.312 nan 8.150 nan 0.000 0.447 84 F N -2.148 117.804 119.950 0.002 0.000 2.767 84 F HA 0.388 4.915 4.527 -0.000 0.000 0.323 84 F C 1.727 177.504 175.800 -0.038 0.000 1.091 84 F CA 0.314 58.299 58.000 -0.024 0.000 1.192 84 F CB 0.694 39.668 39.000 -0.044 0.000 1.056 84 F HN 0.340 nan 8.300 nan 0.000 0.571 85 G N 2.009 110.871 108.800 0.104 0.000 2.189 85 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.267 85 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.267 85 G C 0.234 175.187 174.900 0.087 0.000 0.975 85 G CA 0.503 45.684 45.100 0.135 0.000 0.644 85 G HN 0.526 nan 8.290 nan 0.000 0.537 86 R N -2.145 118.230 120.500 -0.207 0.000 2.734 86 R HA 0.706 5.046 4.340 -0.000 0.000 0.271 86 R C -1.481 174.319 176.300 -0.832 0.000 1.021 86 R CA -0.469 55.351 56.100 -0.466 0.000 0.893 86 R CB 1.149 31.366 30.300 -0.139 0.000 1.244 86 R HN 0.616 nan 8.270 nan 0.000 0.464 87 C N 1.837 120.640 119.300 -0.829 0.000 2.571 87 C HA 0.398 4.858 4.460 -0.000 0.000 0.343 87 C C -0.006 174.911 174.990 -0.120 0.000 1.082 87 C CA -0.394 58.371 59.018 -0.422 0.000 1.339 87 C CB 0.707 28.163 27.740 -0.474 0.000 1.893 87 C HN 0.965 nan 8.230 nan 0.000 0.445 88 D N 2.185 122.649 120.400 0.107 0.000 2.324 88 D HA 0.137 4.777 4.640 -0.000 0.000 0.212 88 D C 0.182 176.746 176.300 0.440 0.000 0.984 88 D CA 0.939 55.078 54.000 0.233 0.000 0.885 88 D CB 0.935 41.847 40.800 0.188 0.000 0.996 88 D HN 0.380 nan 8.370 nan 0.000 0.505 89 V N 1.681 121.808 119.914 0.356 0.000 2.709 89 V HA 0.341 4.460 4.120 -0.000 0.000 0.308 89 V C -1.041 175.048 176.094 -0.009 0.000 1.062 89 V CA -0.901 61.461 62.300 0.104 0.000 0.901 89 V CB 2.879 34.662 31.823 -0.067 0.000 1.003 89 V HN -0.029 nan 8.190 nan 0.000 0.425 90 L N 5.855 126.874 121.223 -0.340 0.000 2.356 90 L HA 0.787 5.127 4.340 -0.000 0.000 0.277 90 L C -0.941 175.779 176.870 -0.249 0.000 0.996 90 L CA -0.101 54.553 54.840 -0.310 0.000 0.822 90 L CB 1.944 43.673 42.059 -0.549 0.000 1.256 90 L HN 0.421 nan 8.230 nan 0.000 0.413 91 V N 5.141 124.965 119.914 -0.149 0.000 2.313 91 V HA 0.430 4.550 4.120 -0.000 0.000 0.278 91 V C -0.239 175.801 176.094 -0.089 0.000 1.017 91 V CA -0.698 61.530 62.300 -0.119 0.000 0.823 91 V CB 1.145 32.912 31.823 -0.093 0.000 1.010 91 V HN 0.723 nan 8.190 nan 0.000 0.443 92 N N 4.053 122.696 118.700 -0.095 0.000 2.448 92 N HA 0.114 4.854 4.740 -0.000 0.000 0.250 92 N C 0.639 176.124 175.510 -0.042 0.000 1.136 92 N CA 0.168 53.175 53.050 -0.072 0.000 0.953 92 N CB 0.977 39.419 38.487 -0.075 0.000 1.251 92 N HN 0.762 nan 8.380 nan 0.000 0.502 93 N N 1.374 120.063 118.700 -0.019 0.000 2.503 93 N HA 0.081 4.821 4.740 -0.000 0.000 0.210 93 N C 0.091 175.623 175.510 0.036 0.000 1.077 93 N CA -0.188 52.865 53.050 0.006 0.000 0.855 93 N CB 0.284 38.779 38.487 0.013 0.000 1.323 93 N HN 0.416 nan 8.380 nan 0.000 0.452 94 A N 0.339 123.193 122.820 0.057 0.000 2.567 94 A HA 0.378 4.698 4.320 -0.000 0.000 0.240 94 A C -0.015 177.618 177.584 0.082 0.000 1.053 94 A CA 0.535 52.630 52.037 0.097 0.000 0.755 94 A CB -0.142 18.936 19.000 0.131 0.000 0.978 94 A HN 0.253 nan 8.150 nan 0.000 0.507 95 S N 1.026 116.794 115.700 0.113 0.000 2.592 95 S HA 0.577 5.047 4.470 -0.000 0.000 0.275 95 S C -0.460 174.253 174.600 0.189 0.000 1.169 95 S CA 0.068 58.354 58.200 0.143 0.000 0.958 95 S CB 0.865 64.158 63.200 0.156 0.000 1.095 95 S HN 1.917 nan 8.310 nan 0.000 0.471 96 A N 3.788 126.725 122.820 0.194 0.000 2.363 96 A HA 0.758 5.078 4.320 -0.000 0.000 0.270 96 A C -0.769 176.966 177.584 0.252 0.000 1.121 96 A CA -0.272 51.893 52.037 0.212 0.000 0.800 96 A CB -0.020 19.071 19.000 0.153 0.000 1.052 96 A HN 1.163 nan 8.150 nan 0.000 0.493 97 F N 4.335 124.303 119.950 0.029 0.000 2.941 97 F HA 0.582 5.109 4.527 -0.000 0.000 0.359 97 F C -1.365 174.471 175.800 0.060 0.000 1.231 97 F CA -0.561 57.360 58.000 -0.131 0.000 1.089 97 F CB 1.016 39.853 39.000 -0.271 0.000 1.407 97 F HN 0.713 nan 8.300 nan 0.000 0.538 98 Y N 4.001 124.050 120.300 -0.417 0.000 2.641 98 Y HA 0.722 5.272 4.550 -0.000 0.000 0.333 98 Y C -3.228 172.170 175.900 -0.837 0.000 1.174 98 Y CA -3.095 54.709 58.100 -0.492 0.000 1.057 98 Y CB 0.541 38.855 38.460 -0.242 0.000 1.322 98 Y HN 0.224 nan 8.280 nan 0.000 0.457 99 P HA 0.209 nan 4.420 nan 0.000 0.275 99 P C -0.483 176.543 177.300 -0.456 0.000 1.228 99 P CA -0.099 62.215 63.100 -1.311 0.000 0.786 99 P CB 1.265 32.368 31.700 -0.995 0.000 0.927 100 T N -0.884 113.446 114.554 -0.375 0.000 3.226 100 T HA 0.425 4.774 4.350 -0.000 0.000 0.378 100 T C -2.780 171.856 174.700 -0.107 0.000 1.380 100 T CA -2.282 59.732 62.100 -0.143 0.000 1.396 100 T CB 0.041 68.861 68.868 -0.080 0.000 1.044 100 T HN 0.110 nan 8.240 nan 0.000 0.586 101 P HA 0.250 nan 4.420 nan 0.000 0.268 101 P C 0.896 178.180 177.300 -0.026 0.000 1.204 101 P CA -0.528 62.541 63.100 -0.051 0.000 0.768 101 P CB 0.835 32.508 31.700 -0.045 0.000 0.842 102 L N 2.018 123.235 121.223 -0.011 0.000 2.156 102 L HA -0.011 4.328 4.340 -0.000 0.000 0.208 102 L C 1.218 178.085 176.870 -0.004 0.000 1.095 102 L CA 0.904 55.741 54.840 -0.004 0.000 0.770 102 L CB -0.353 41.708 42.059 0.003 0.000 0.914 102 L HN 0.275 nan 8.230 nan 0.000 0.439 114 K N 1.503 121.860 120.400 -0.072 0.000 2.401 114 K HA 0.404 4.724 4.320 -0.000 0.000 0.278 114 K C 1.287 177.876 176.600 -0.020 0.000 1.018 114 K CA 0.048 56.305 56.287 -0.050 0.000 0.981 114 K CB 0.695 33.150 32.500 -0.076 0.000 0.933 114 K HN 0.690 nan 8.250 nan 0.000 0.477 115 T N -1.014 113.537 114.554 -0.005 0.000 2.860 115 T HA -0.003 4.347 4.350 -0.000 0.000 0.299 115 T C 1.229 175.940 174.700 0.018 0.000 1.045 115 T CA -0.833 61.269 62.100 0.004 0.000 1.071 115 T CB 1.273 70.144 68.868 0.006 0.000 0.985 115 T HN 0.309 nan 8.240 nan 0.000 0.537 116 V N 1.788 121.711 119.914 0.016 0.000 2.515 116 V HA -0.130 3.990 4.120 -0.000 0.000 0.250 116 V C 2.701 178.811 176.094 0.027 0.000 1.058 116 V CA 2.251 64.564 62.300 0.022 0.000 1.064 116 V CB -0.947 30.883 31.823 0.011 0.000 0.675 116 V HN 0.997 nan 8.190 nan 0.000 0.461 117 E N -0.983 119.230 120.200 0.021 0.000 2.106 117 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 117 E C 2.054 178.673 176.600 0.032 0.000 0.984 117 E CA 1.784 58.197 56.400 0.021 0.000 0.806 117 E CB -1.032 28.676 29.700 0.014 0.000 0.750 117 E HN 0.568 nan 8.360 nan 0.000 0.458 118 T N 1.861 116.438 114.554 0.038 0.000 2.708 118 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 118 T C 1.990 176.746 174.700 0.093 0.000 1.037 118 T CA 1.804 63.937 62.100 0.055 0.000 1.146 118 T CB -0.202 68.692 68.868 0.044 0.000 0.865 118 T HN 0.264 nan 8.240 nan 0.000 0.435 119 Q N 0.238 120.106 119.800 0.113 0.000 2.096 119 Q HA -0.091 4.248 4.340 -0.000 0.000 0.204 119 Q C 2.539 178.590 176.000 0.085 0.000 0.982 119 Q CA 1.245 57.154 55.803 0.177 0.000 0.850 119 Q CB -0.455 28.384 28.738 0.169 0.000 0.901 119 Q HN 0.324 nan 8.270 nan 0.000 0.422 120 V N 0.897 120.839 119.914 0.047 0.000 2.343 120 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 120 V C 2.250 178.357 176.094 0.022 0.000 1.051 120 V CA 1.856 64.168 62.300 0.020 0.000 1.036 120 V CB -0.983 30.847 31.823 0.012 0.000 0.654 120 V HN 0.434 nan 8.190 nan 0.000 0.451 121 A N -0.429 122.412 122.820 0.035 0.000 1.877 121 A HA -0.239 4.080 4.320 -0.000 0.000 0.216 121 A C 2.178 179.785 177.584 0.037 0.000 1.186 121 A CA 1.948 54.004 52.037 0.032 0.000 0.620 121 A CB -0.430 18.590 19.000 0.034 0.000 0.822 121 A HN 0.640 nan 8.150 nan 0.000 0.443 122 E N -0.306 119.935 120.200 0.068 0.000 2.028 122 E HA -0.092 4.257 4.350 -0.000 0.000 0.190 122 E C 2.024 178.650 176.600 0.045 0.000 0.984 122 E CA 1.173 57.622 56.400 0.082 0.000 0.800 122 E CB -0.261 29.552 29.700 0.188 0.000 0.758 122 E HN 0.601 nan 8.360 nan 0.000 0.448 123 L N 0.785 122.010 121.223 0.002 0.000 2.072 123 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 123 L C 2.311 179.177 176.870 -0.007 0.000 1.079 123 L CA 0.466 55.286 54.840 -0.034 0.000 0.752 123 L CB -0.221 41.766 42.059 -0.120 0.000 0.906 123 L HN 0.181 nan 8.230 nan 0.000 0.436 124 I N -0.140 120.424 120.570 -0.010 0.000 2.500 124 I HA -0.046 4.124 4.170 -0.000 0.000 0.252 124 I C 2.620 178.735 176.117 -0.004 0.000 1.142 124 I CA 1.249 62.540 61.300 -0.014 0.000 1.451 124 I CB -2.068 35.922 38.000 -0.018 0.000 1.093 124 I HN 0.177 nan 8.210 nan 0.000 0.430 125 G N 1.818 110.621 108.800 0.006 0.000 2.511 125 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.216 125 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.216 125 G C 1.749 176.654 174.900 0.009 0.000 1.218 125 G CA 2.168 47.274 45.100 0.010 0.000 0.788 125 G HN 0.462 nan 8.290 nan 0.000 0.560 126 T N -0.994 113.568 114.554 0.013 0.000 2.777 126 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 126 T C 2.053 176.763 174.700 0.016 0.000 1.040 126 T CA 1.439 63.550 62.100 0.017 0.000 1.141 126 T CB -0.239 68.657 68.868 0.046 0.000 0.868 126 T HN 0.205 nan 8.240 nan 0.000 0.444 127 N N 1.175 119.883 118.700 0.013 0.000 2.415 127 N HA 0.300 5.039 4.740 -0.000 0.000 0.176 127 N C 1.640 177.136 175.510 -0.025 0.000 1.042 127 N CA 1.063 54.106 53.050 -0.012 0.000 0.902 127 N CB 0.253 38.712 38.487 -0.047 0.000 0.986 127 N HN 0.652 nan 8.380 nan 0.000 0.447 128 A N 0.114 122.928 122.820 -0.010 0.000 1.865 128 A HA 0.215 4.535 4.320 -0.000 0.000 0.204 128 A C 1.680 179.290 177.584 0.042 0.000 1.791 128 A CA -0.116 51.920 52.037 -0.001 0.000 1.067 128 A CB 0.023 19.008 19.000 -0.026 0.000 1.069 128 A HN -0.048 nan 8.150 nan 0.000 0.556 129 I N 1.302 121.895 120.570 0.038 0.000 2.202 129 I HA -0.148 4.022 4.170 -0.000 0.000 0.242 129 I C 2.884 179.080 176.117 0.133 0.000 1.091 129 I CA 1.795 63.149 61.300 0.089 0.000 1.368 129 I CB -1.738 36.291 38.000 0.048 0.000 1.058 129 I HN 0.351 nan 8.210 nan 0.000 0.410 130 A N 1.693 124.547 122.820 0.057 0.000 1.877 130 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 130 A C 0.275 177.863 177.584 0.007 0.000 1.186 130 A CA 1.619 53.667 52.037 0.019 0.000 0.620 130 A CB -2.029 16.957 19.000 -0.024 0.000 0.822 130 A HN 0.280 nan 8.150 nan 0.000 0.443 131 P HA -0.194 nan 4.420 nan 0.000 0.216 131 P C 1.494 178.813 177.300 0.031 0.000 1.153 131 P CA 1.283 64.382 63.100 -0.002 0.000 0.858 131 P CB -0.180 31.520 31.700 0.000 0.000 0.789 132 F N 0.191 120.114 119.950 -0.044 0.000 2.102 132 F HA -0.174 4.353 4.527 0.000 0.000 0.298 132 F C 1.922 177.707 175.800 -0.025 0.000 1.105 132 F CA 1.543 59.522 58.000 -0.035 0.000 1.239 132 F CB -1.001 37.981 39.000 -0.030 0.000 0.991 132 F HN -0.252 nan 8.300 nan 0.000 0.474 133 L N -0.196 120.951 121.223 -0.126 0.000 2.093 133 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 133 L C 2.475 179.234 176.870 -0.185 0.000 1.085 133 L CA 0.998 55.705 54.840 -0.223 0.000 0.755 133 L CB -0.689 41.356 42.059 -0.024 0.000 0.904 133 L HN 0.244 nan 8.230 nan 0.000 0.435 134 L N -0.967 120.189 121.223 -0.110 0.000 2.093 134 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 134 L C 2.579 179.423 176.870 -0.044 0.000 1.085 134 L CA 1.193 55.996 54.840 -0.063 0.000 0.755 134 L CB -0.667 41.354 42.059 -0.063 0.000 0.904 134 L HN 0.235 nan 8.230 nan 0.000 0.435 135 T N -0.506 113.979 114.554 -0.116 0.000 2.746 135 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 135 T C 1.969 176.608 174.700 -0.101 0.000 1.039 135 T CA 1.235 63.274 62.100 -0.101 0.000 1.142 135 T CB -0.116 68.671 68.868 -0.134 0.000 0.866 135 T HN 0.196 nan 8.240 nan 0.000 0.444 136 M N 1.081 120.515 119.600 -0.278 0.000 2.082 136 M HA -0.140 4.340 4.480 -0.000 0.000 0.258 136 M C 2.663 178.885 176.300 -0.130 0.000 1.071 136 M CA 1.625 56.753 55.300 -0.286 0.000 1.103 136 M CB -0.535 31.799 32.600 -0.443 0.000 1.307 136 M HN 0.198 nan 8.290 nan 0.000 0.409 137 S N 0.113 115.764 115.700 -0.082 0.000 2.383 137 S HA -0.130 4.340 4.470 -0.000 0.000 0.227 137 S C 1.566 176.195 174.600 0.049 0.000 1.026 137 S CA 1.086 59.272 58.200 -0.023 0.000 0.981 137 S CB -0.515 62.683 63.200 -0.004 0.000 0.818 137 S HN 0.397 nan 8.310 nan 0.000 0.472 138 F N 2.645 122.573 119.950 -0.037 0.000 2.069 138 F HA -0.183 4.343 4.527 -0.000 0.000 0.298 138 F C 2.378 178.183 175.800 0.009 0.000 1.113 138 F CA 1.371 59.383 58.000 0.020 0.000 1.214 138 F CB -0.653 38.342 39.000 -0.009 0.000 0.978 138 F HN 0.187 nan 8.300 nan 0.000 0.474 139 A N -0.640 122.247 122.820 0.112 0.000 1.969 139 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 139 A C 2.045 179.557 177.584 -0.121 0.000 1.169 139 A CA 1.599 53.615 52.037 -0.035 0.000 0.635 139 A CB -0.852 18.100 19.000 -0.080 0.000 0.810 139 A HN 0.540 nan 8.150 nan 0.000 0.445 140 Q N -0.512 119.222 119.800 -0.110 0.000 2.079 140 Q HA -0.030 4.310 4.340 -0.000 0.000 0.200 140 Q C 1.888 177.805 176.000 -0.138 0.000 0.974 140 Q CA 1.184 56.917 55.803 -0.116 0.000 0.840 140 Q CB -0.056 28.618 28.738 -0.106 0.000 0.898 140 Q HN 0.390 nan 8.270 nan 0.000 0.430 141 R N 0.391 120.788 120.500 -0.171 0.000 2.325 141 R HA 0.072 4.412 4.340 -0.000 0.000 0.214 141 R C -0.058 176.085 176.300 -0.262 0.000 0.961 141 R CA 0.084 56.002 56.100 -0.303 0.000 1.086 141 R CB 0.175 30.230 30.300 -0.409 0.000 1.037 141 R HN 0.349 nan 8.270 nan 0.000 0.493 154 L N 1.481 122.778 121.223 0.123 0.000 2.290 154 L HA 0.676 5.016 4.340 -0.000 0.000 0.284 154 L C 0.504 177.468 176.870 0.157 0.000 1.078 154 L CA -0.348 54.616 54.840 0.207 0.000 0.815 154 L CB 1.249 43.455 42.059 0.244 0.000 1.162 154 L HN 0.562 nan 8.230 nan 0.000 0.435 155 S N 3.368 119.138 115.700 0.117 0.000 2.565 155 S HA 0.722 5.192 4.470 -0.000 0.000 0.269 155 S C -1.049 173.427 174.600 -0.207 0.000 1.153 155 S CA -0.888 57.295 58.200 -0.027 0.000 0.835 155 S CB 1.687 64.861 63.200 -0.043 0.000 1.122 155 S HN 0.411 nan 8.310 nan 0.000 0.462 156 I N 1.602 122.024 120.570 -0.248 0.000 2.474 156 I HA 0.596 4.766 4.170 -0.000 0.000 0.294 156 I C -1.090 174.912 176.117 -0.191 0.000 1.005 156 I CA -1.114 59.991 61.300 -0.324 0.000 1.113 156 I CB 2.178 39.964 38.000 -0.356 0.000 1.289 156 I HN 0.520 nan 8.210 nan 0.000 0.436 157 V N 5.342 125.152 119.914 -0.175 0.000 2.444 157 V HA 0.406 4.526 4.120 -0.000 0.000 0.294 157 V C -0.470 175.562 176.094 -0.104 0.000 1.022 157 V CA -0.816 61.413 62.300 -0.117 0.000 0.850 157 V CB 1.648 33.411 31.823 -0.099 0.000 0.992 157 V HN 0.623 nan 8.190 nan 0.000 0.426 158 N N 4.409 123.060 118.700 -0.082 0.000 2.421 158 N HA 0.415 5.155 4.740 -0.000 0.000 0.285 158 N C -0.844 174.633 175.510 -0.056 0.000 1.027 158 N CA -0.606 52.403 53.050 -0.069 0.000 0.918 158 N CB 2.202 40.651 38.487 -0.063 0.000 1.152 158 N HN 0.408 nan 8.380 nan 0.000 0.485 159 L N 2.656 123.850 121.223 -0.049 0.000 2.342 159 L HA 0.217 4.557 4.340 -0.000 0.000 0.285 159 L C 0.656 177.498 176.870 -0.047 0.000 1.095 159 L CA -0.008 54.806 54.840 -0.042 0.000 0.843 159 L CB -0.593 41.447 42.059 -0.031 0.000 1.201 159 L HN 0.560 nan 8.230 nan 0.000 0.445 160 C N 2.464 121.731 119.300 -0.056 0.000 1.860 160 C HA 0.520 4.980 4.460 -0.000 0.000 0.305 160 C C 0.491 175.440 174.990 -0.069 0.000 2.992 160 C CA -0.557 58.416 59.018 -0.075 0.000 1.874 160 C CB 1.506 29.197 27.740 -0.083 0.000 2.420 160 C HN 0.732 nan 8.230 nan 0.000 0.313 161 D N -1.235 119.115 120.400 -0.083 0.000 2.891 161 D HA 0.396 5.035 4.640 -0.000 0.000 0.224 161 D C 0.187 176.451 176.300 -0.060 0.000 1.321 161 D CA -0.133 53.832 54.000 -0.058 0.000 0.929 161 D CB 1.756 42.541 40.800 -0.026 0.000 1.551 161 D HN 0.531 nan 8.370 nan 0.000 0.574 162 A N 3.793 126.587 122.820 -0.044 0.000 2.070 162 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 162 A C 1.554 179.130 177.584 -0.014 0.000 1.159 162 A CA 1.014 53.032 52.037 -0.031 0.000 0.656 162 A CB -0.141 18.846 19.000 -0.022 0.000 0.800 162 A HN 0.559 nan 8.150 nan 0.000 0.453 163 M N 0.459 120.059 119.600 -0.000 0.000 2.493 163 M HA 0.068 4.548 4.480 -0.000 0.000 0.244 163 M C 1.640 177.969 176.300 0.048 0.000 1.182 163 M CA 0.229 55.550 55.300 0.036 0.000 0.981 163 M CB -0.605 32.029 32.600 0.057 0.000 1.551 163 M HN 0.377 nan 8.290 nan 0.000 0.476 164 V N -1.768 118.143 119.914 -0.004 0.000 2.794 164 V HA -0.184 3.936 4.120 -0.000 0.000 0.260 164 V C 1.133 177.307 176.094 0.133 0.000 1.103 164 V CA 1.798 64.088 62.300 -0.018 0.000 1.125 164 V CB -0.696 30.940 31.823 -0.312 0.000 0.702 164 V HN 0.285 nan 8.190 nan 0.000 0.494 165 D N -0.320 120.142 120.400 0.103 0.000 2.417 165 D HA 0.136 4.776 4.640 -0.000 0.000 0.207 165 D C 0.641 177.007 176.300 0.111 0.000 1.075 165 D CA 0.332 54.416 54.000 0.140 0.000 0.851 165 D CB 0.401 41.261 40.800 0.100 0.000 0.976 165 D HN 0.630 nan 8.370 nan 0.000 0.505 166 Q N 1.449 121.310 119.800 0.101 0.000 2.965 166 Q HA 0.270 4.610 4.340 -0.000 0.000 0.288 166 Q C -2.364 173.709 176.000 0.121 0.000 0.974 166 Q CA -1.339 54.526 55.803 0.102 0.000 0.849 166 Q CB 2.070 30.863 28.738 0.091 0.000 1.280 166 Q HN 0.072 nan 8.270 nan 0.000 0.441 170 A N 2.811 125.770 122.820 0.232 0.000 2.887 170 A HA -0.176 4.144 4.320 -0.000 0.000 0.257 170 A C -0.484 177.109 177.584 0.016 0.000 1.372 170 A CA 1.654 53.755 52.037 0.106 0.000 0.879 170 A CB -2.640 16.374 19.000 0.024 0.000 1.082 170 A HN 1.052 nan 8.150 nan 0.000 0.703 171 F N 0.453 120.426 119.950 0.039 0.000 2.963 171 F HA 0.321 4.848 4.527 -0.000 0.000 0.321 171 F C 1.652 177.506 175.800 0.090 0.000 1.234 171 F CA 0.547 58.573 58.000 0.042 0.000 1.296 171 F CB 0.301 39.342 39.000 0.068 0.000 0.981 171 F HN 0.168 nan 8.300 nan 0.000 0.507 172 S N 0.192 115.975 115.700 0.139 0.000 2.353 172 S HA -0.170 4.299 4.470 -0.000 0.000 0.222 172 S C 2.245 176.890 174.600 0.075 0.000 1.035 172 S CA 1.321 59.579 58.200 0.096 0.000 1.025 172 S CB -0.213 63.013 63.200 0.043 0.000 0.902 172 S HN 0.453 nan 8.310 nan 0.000 0.440 173 L N -0.187 121.060 121.223 0.039 0.000 1.994 173 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 173 L C 2.381 179.277 176.870 0.044 0.000 1.071 173 L CA 1.741 56.589 54.840 0.014 0.000 0.745 173 L CB -0.664 41.379 42.059 -0.027 0.000 0.892 173 L HN 0.346 nan 8.230 nan 0.000 0.431 174 Y N 0.983 121.270 120.300 -0.022 0.000 2.114 174 Y HA -0.358 4.192 4.550 -0.000 0.000 0.282 174 Y C 2.526 178.492 175.900 0.111 0.000 1.165 174 Y CA 2.214 60.346 58.100 0.054 0.000 1.148 174 Y CB -0.514 38.047 38.460 0.170 0.000 0.972 174 Y HN 0.236 nan 8.280 nan 0.000 0.504 175 N N -0.291 118.462 118.700 0.088 0.000 2.120 175 N HA -0.213 4.527 4.740 -0.000 0.000 0.188 175 N C 1.869 177.392 175.510 0.023 0.000 1.024 175 N CA 1.611 54.678 53.050 0.028 0.000 0.852 175 N CB -0.189 38.414 38.487 0.193 0.000 1.003 175 N HN 0.467 nan 8.380 nan 0.000 0.424 176 M N 0.227 119.835 119.600 0.014 0.000 2.108 176 M HA -0.095 4.385 4.480 -0.000 0.000 0.261 176 M C 2.331 178.619 176.300 -0.019 0.000 1.066 176 M CA 1.768 57.067 55.300 -0.001 0.000 1.107 176 M CB -0.500 32.090 32.600 -0.018 0.000 1.356 176 M HN 0.232 nan 8.290 nan 0.000 0.406 177 G N 0.262 109.018 108.800 -0.074 0.000 2.421 177 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 177 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 177 G C 1.668 176.486 174.900 -0.137 0.000 1.171 177 G CA 0.763 45.803 45.100 -0.099 0.000 0.775 177 G HN 0.216 nan 8.290 nan 0.000 0.543 178 K N 0.199 120.448 120.400 -0.253 0.000 2.057 178 K HA -0.029 4.290 4.320 -0.000 0.000 0.206 178 K C 2.091 178.599 176.600 -0.154 0.000 1.050 178 K CA 0.729 56.860 56.287 -0.259 0.000 0.935 178 K CB -0.697 31.550 32.500 -0.421 0.000 0.715 178 K HN 0.418 nan 8.250 nan 0.000 0.439 179 H N 0.292 119.286 119.070 -0.126 0.000 2.352 179 H HA -0.064 4.492 4.556 0.000 0.000 0.299 179 H C 1.817 177.105 175.328 -0.067 0.000 1.097 179 H CA 1.599 57.601 56.048 -0.077 0.000 1.311 179 H CB 0.208 29.935 29.762 -0.058 0.000 1.377 179 H HN 0.193 nan 8.280 nan 0.000 0.504 180 A N 0.808 123.653 122.820 0.043 0.000 1.969 180 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 180 A C 2.452 180.023 177.584 -0.022 0.000 1.169 180 A CA 0.950 52.985 52.037 -0.003 0.000 0.635 180 A CB -0.605 18.378 19.000 -0.027 0.000 0.810 180 A HN 0.286 nan 8.150 nan 0.000 0.445 181 L N -0.158 121.039 121.223 -0.043 0.000 2.141 181 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 181 L C 2.350 179.192 176.870 -0.047 0.000 1.094 181 L CA 1.575 56.388 54.840 -0.046 0.000 0.763 181 L CB -0.360 41.658 42.059 -0.068 0.000 0.908 181 L HN 0.167 nan 8.230 nan 0.000 0.437 182 V N -0.345 119.531 119.914 -0.064 0.000 2.358 182 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 182 V C 2.600 178.679 176.094 -0.026 0.000 1.047 182 V CA 1.696 63.960 62.300 -0.060 0.000 1.035 182 V CB -1.592 30.171 31.823 -0.100 0.000 0.658 182 V HN 0.593 nan 8.190 nan 0.000 0.452 183 G N 0.093 108.887 108.800 -0.010 0.000 2.446 183 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 183 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 183 G C 1.604 176.506 174.900 0.002 0.000 1.168 183 G CA 1.317 46.417 45.100 -0.000 0.000 0.771 183 G HN 0.457 nan 8.290 nan 0.000 0.551 184 L N 0.917 122.144 121.223 0.006 0.000 2.017 184 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 184 L C 2.919 179.802 176.870 0.021 0.000 1.073 184 L CA 2.758 57.620 54.840 0.036 0.000 0.745 184 L CB -1.061 41.034 42.059 0.059 0.000 0.894 184 L HN 0.199 nan 8.230 nan 0.000 0.432 185 T N -0.489 114.063 114.554 -0.004 0.000 2.699 185 T HA -0.262 4.087 4.350 -0.000 0.000 0.268 185 T C 1.827 176.520 174.700 -0.013 0.000 1.036 185 T CA 2.099 64.188 62.100 -0.019 0.000 1.147 185 T CB -0.286 68.562 68.868 -0.032 0.000 0.862 185 T HN 0.523 nan 8.240 nan 0.000 0.446 186 Q N 0.378 120.173 119.800 -0.007 0.000 2.096 186 Q HA 0.019 4.359 4.340 -0.000 0.000 0.197 186 Q C 2.823 178.826 176.000 0.006 0.000 0.964 186 Q CA 1.162 56.963 55.803 -0.003 0.000 0.838 186 Q CB -0.127 28.609 28.738 -0.002 0.000 0.906 186 Q HN 0.381 nan 8.270 nan 0.000 0.444 187 S N 0.953 116.662 115.700 0.015 0.000 2.356 187 S HA -0.164 4.305 4.470 -0.000 0.000 0.223 187 S C 2.049 176.669 174.600 0.034 0.000 1.032 187 S CA 1.188 59.405 58.200 0.028 0.000 1.005 187 S CB -0.247 62.976 63.200 0.039 0.000 0.867 187 S HN 0.492 nan 8.310 nan 0.000 0.449 188 A N 1.184 124.023 122.820 0.032 0.000 1.968 188 A HA 0.289 4.609 4.320 -0.000 0.000 0.217 188 A C 2.285 179.875 177.584 0.009 0.000 1.169 188 A CA 1.401 53.450 52.037 0.021 0.000 0.638 188 A CB -0.854 18.152 19.000 0.010 0.000 0.812 188 A HN 0.486 nan 8.150 nan 0.000 0.446 189 A N -0.173 122.648 122.820 0.001 0.000 1.877 189 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 189 A C 2.110 179.697 177.584 0.006 0.000 1.186 189 A CA 1.692 53.725 52.037 -0.006 0.000 0.620 189 A CB -0.669 18.320 19.000 -0.019 0.000 0.822 189 A HN 0.623 nan 8.150 nan 0.000 0.443 190 L N -0.031 121.198 121.223 0.011 0.000 1.989 190 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 190 L C 2.350 179.247 176.870 0.045 0.000 1.071 190 L CA 2.813 57.665 54.840 0.020 0.000 0.749 190 L CB -0.559 41.512 42.059 0.020 0.000 0.890 190 L HN 0.609 nan 8.230 nan 0.000 0.431 191 E N -1.002 119.228 120.200 0.050 0.000 2.158 191 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 191 E C 1.887 178.554 176.600 0.112 0.000 0.982 191 E CA 0.717 57.162 56.400 0.074 0.000 0.823 191 E CB -0.021 29.706 29.700 0.045 0.000 0.766 191 E HN 0.578 nan 8.360 nan 0.000 0.468 192 L N 0.086 121.352 121.223 0.072 0.000 2.607 192 L HA 0.263 4.603 4.340 -0.000 0.000 0.228 192 L C 2.111 179.092 176.870 0.184 0.000 1.123 192 L CA 0.106 55.005 54.840 0.097 0.000 0.890 192 L CB 0.162 42.227 42.059 0.011 0.000 1.103 192 L HN 0.121 nan 8.230 nan 0.000 0.468 193 A N 1.461 124.360 122.820 0.132 0.000 1.877 193 A HA -0.067 4.252 4.320 -0.000 0.000 0.216 193 A C -0.097 177.545 177.584 0.096 0.000 1.186 193 A CA 1.337 53.423 52.037 0.081 0.000 0.620 193 A CB -1.551 17.461 19.000 0.021 0.000 0.822 193 A HN 0.272 nan 8.150 nan 0.000 0.443 194 P HA -0.092 nan 4.420 nan 0.000 0.228 194 P C 0.155 177.380 177.300 -0.125 0.000 1.151 194 P CA 0.912 63.992 63.100 -0.034 0.000 0.770 194 P CB -0.137 31.497 31.700 -0.110 0.000 0.786 195 Y N -1.944 118.363 120.300 0.012 0.000 2.458 195 Y HA 0.384 4.933 4.550 -0.000 0.000 0.256 195 Y C 1.906 177.821 175.900 0.025 0.000 1.159 195 Y CA 0.398 58.509 58.100 0.018 0.000 1.261 195 Y CB -0.277 38.197 38.460 0.024 0.000 1.119 195 Y HN -0.016 nan 8.280 nan 0.000 0.524 196 G N 0.850 109.739 108.800 0.150 0.000 2.157 196 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.248 196 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.248 196 G C -0.025 174.942 174.900 0.112 0.000 0.979 196 G CA -0.018 45.141 45.100 0.099 0.000 0.650 196 G HN 0.288 nan 8.290 nan 0.000 0.529 197 I N 1.494 122.150 120.570 0.143 0.000 2.304 197 I HA 0.379 4.549 4.170 -0.000 0.000 0.291 197 I C 0.940 177.098 176.117 0.069 0.000 1.018 197 I CA -0.674 60.712 61.300 0.143 0.000 1.260 197 I CB 0.854 38.976 38.000 0.204 0.000 1.390 197 I HN 0.008 nan 8.210 nan 0.000 0.475 198 R N 4.968 125.487 120.500 0.032 0.000 2.410 198 R HA 0.611 4.950 4.340 -0.000 0.000 0.288 198 R C -0.990 175.284 176.300 -0.044 0.000 1.051 198 R CA -0.627 55.462 56.100 -0.017 0.000 1.021 198 R CB 1.665 31.943 30.300 -0.036 0.000 1.032 198 R HN 0.351 nan 8.270 nan 0.000 0.481 199 V N 3.940 123.823 119.914 -0.050 0.000 2.409 199 V HA 0.340 4.460 4.120 -0.000 0.000 0.290 199 V C -0.453 175.606 176.094 -0.057 0.000 1.017 199 V CA -0.853 61.407 62.300 -0.066 0.000 0.841 199 V CB 1.349 33.140 31.823 -0.054 0.000 1.003 199 V HN 0.787 nan 8.190 nan 0.000 0.426 200 N N 2.309 120.970 118.700 -0.065 0.000 2.509 200 N HA 0.760 5.500 4.740 -0.000 0.000 0.280 200 N C -0.282 175.200 175.510 -0.047 0.000 1.306 200 N CA -0.381 52.641 53.050 -0.047 0.000 0.782 200 N CB 2.876 41.339 38.487 -0.040 0.000 1.493 200 N HN 0.767 nan 8.380 nan 0.000 0.498 201 G N -0.587 108.195 108.800 -0.030 0.000 2.519 201 G HA2 0.594 4.554 3.960 -0.000 0.000 0.307 201 G HA3 0.594 4.554 3.960 -0.000 0.000 0.307 201 G C -1.355 173.535 174.900 -0.018 0.000 1.266 201 G CA -0.339 44.741 45.100 -0.034 0.000 0.970 201 G HN 0.253 nan 8.290 nan 0.000 0.481 202 V N 0.649 120.548 119.914 -0.025 0.000 2.444 202 V HA 0.675 4.795 4.120 -0.000 0.000 0.294 202 V C 0.118 176.193 176.094 -0.032 0.000 1.022 202 V CA -0.741 61.548 62.300 -0.017 0.000 0.850 202 V CB 1.478 33.293 31.823 -0.012 0.000 0.992 202 V HN 1.128 nan 8.190 nan 0.000 0.426 203 A N 7.608 130.409 122.820 -0.032 0.000 2.394 203 A HA 0.828 5.148 4.320 -0.000 0.000 0.333 203 A C -2.760 174.799 177.584 -0.042 0.000 1.397 203 A CA -1.636 50.375 52.037 -0.042 0.000 0.884 203 A CB 0.533 19.505 19.000 -0.047 0.000 1.147 203 A HN 0.580 nan 8.150 nan 0.000 0.505 204 P HA 0.295 nan 4.420 nan 0.000 0.275 204 P C 0.943 178.204 177.300 -0.065 0.000 1.228 204 P CA 0.141 63.206 63.100 -0.058 0.000 0.786 204 P CB 1.380 33.035 31.700 -0.076 0.000 0.927 205 G N 1.306 110.073 108.800 -0.055 0.000 3.142 205 G HA2 0.096 4.056 3.960 -0.000 0.000 0.178 205 G HA3 0.096 4.056 3.960 -0.000 0.000 0.178 205 G C -0.345 174.496 174.900 -0.099 0.000 1.941 205 G CA -0.008 45.062 45.100 -0.050 0.000 0.902 205 G HN 0.515 nan 8.290 nan 0.000 0.517 206 V N 0.969 120.842 119.914 -0.068 0.000 2.385 206 V HA 0.571 4.691 4.120 -0.000 0.000 0.269 206 V C 0.365 176.406 176.094 -0.089 0.000 1.043 206 V CA 0.243 62.474 62.300 -0.115 0.000 0.906 206 V CB 0.813 32.612 31.823 -0.040 0.000 0.995 206 V HN 0.607 nan 8.190 nan 0.000 0.467 207 S N 5.650 121.274 115.700 -0.127 0.000 3.124 207 S HA 0.554 5.024 4.470 -0.000 0.000 0.234 207 S C -0.285 174.257 174.600 -0.098 0.000 1.045 207 S CA -0.703 57.441 58.200 -0.093 0.000 1.200 207 S CB 0.582 63.727 63.200 -0.092 0.000 1.186 207 S HN 0.623 nan 8.310 nan 0.000 0.617 208 L N 2.561 123.734 121.223 -0.085 0.000 2.660 208 L HA 0.184 4.523 4.340 -0.000 0.000 0.272 208 L C -0.410 176.398 176.870 -0.105 0.000 1.194 208 L CA 0.874 55.670 54.840 -0.073 0.000 0.945 208 L CB -1.015 41.011 42.059 -0.055 0.000 1.212 208 L HN 0.430 nan 8.230 nan 0.000 0.490 209 L N 6.291 127.463 121.223 -0.085 0.000 2.439 209 L HA 0.381 4.720 4.340 -0.000 0.000 0.261 209 L C -1.658 175.178 176.870 -0.057 0.000 1.153 209 L CA -1.818 52.962 54.840 -0.100 0.000 0.808 209 L CB 0.100 42.122 42.059 -0.061 0.000 1.126 209 L HN 0.501 nan 8.230 nan 0.000 0.460 210 P HA -0.054 nan 4.420 nan 0.000 0.266 210 P C 0.724 178.035 177.300 0.018 0.000 1.193 210 P CA -0.159 62.946 63.100 0.010 0.000 0.770 210 P CB 0.499 32.231 31.700 0.054 0.000 0.836 211 V N 2.386 122.314 119.914 0.023 0.000 2.407 211 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 211 V C 2.258 178.368 176.094 0.028 0.000 1.055 211 V CA 2.496 64.809 62.300 0.021 0.000 1.049 211 V CB -1.553 30.282 31.823 0.020 0.000 0.662 211 V HN 0.694 nan 8.190 nan 0.000 0.455 212 A N -0.817 122.025 122.820 0.037 0.000 2.015 212 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 212 A C 1.510 179.121 177.584 0.045 0.000 1.163 212 A CA 0.715 52.775 52.037 0.039 0.000 0.646 212 A CB -0.383 18.643 19.000 0.044 0.000 0.806 212 A HN 0.516 nan 8.150 nan 0.000 0.448 213 M N 0.962 120.592 119.600 0.052 0.000 2.252 213 M HA 0.319 4.798 4.480 -0.000 0.000 0.348 213 M C 0.722 177.055 176.300 0.054 0.000 1.334 213 M CA 0.072 55.410 55.300 0.063 0.000 1.071 213 M CB 0.424 33.065 32.600 0.068 0.000 1.763 213 M HN 0.300 nan 8.290 nan 0.000 0.452 214 G N 2.623 111.458 108.800 0.059 0.000 2.599 214 G HA2 0.092 4.052 3.960 -0.000 0.000 0.264 214 G HA3 0.092 4.052 3.960 -0.000 0.000 0.264 214 G C 0.249 175.181 174.900 0.054 0.000 1.200 214 G CA -0.421 44.708 45.100 0.049 0.000 0.896 214 G HN 0.913 nan 8.290 nan 0.000 0.536 215 E N -0.056 120.169 120.200 0.042 0.000 2.150 215 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 215 E C 2.396 179.023 176.600 0.045 0.000 0.985 215 E CA 1.641 58.066 56.400 0.040 0.000 0.814 215 E CB 0.010 29.727 29.700 0.028 0.000 0.752 215 E HN 0.568 nan 8.360 nan 0.000 0.466 216 E N 1.145 121.370 120.200 0.041 0.000 2.058 216 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 216 E C 1.923 178.553 176.600 0.051 0.000 0.997 216 E CA 1.827 58.249 56.400 0.036 0.000 0.801 216 E CB -0.754 28.962 29.700 0.028 0.000 0.746 216 E HN 0.528 nan 8.360 nan 0.000 0.450 217 E N 0.771 121.017 120.200 0.078 0.000 2.152 217 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 217 E C 1.998 178.718 176.600 0.199 0.000 0.983 217 E CA 0.751 57.227 56.400 0.126 0.000 0.818 217 E CB 0.103 29.899 29.700 0.160 0.000 0.758 217 E HN 0.259 nan 8.360 nan 0.000 0.467 218 K N 0.537 121.031 120.400 0.156 0.000 2.026 218 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 218 K C 1.752 178.440 176.600 0.147 0.000 1.048 218 K CA 1.554 57.937 56.287 0.160 0.000 0.929 218 K CB -0.015 32.539 32.500 0.090 0.000 0.713 218 K HN 0.101 nan 8.250 nan 0.000 0.439 219 D N 0.658 121.110 120.400 0.087 0.000 2.218 219 D HA -0.154 4.486 4.640 -0.000 0.000 0.204 219 D C 1.720 178.040 176.300 0.033 0.000 0.976 219 D CA 0.942 54.974 54.000 0.053 0.000 0.853 219 D CB 0.022 40.839 40.800 0.028 0.000 0.939 219 D HN 0.194 nan 8.370 nan 0.000 0.481 220 K N -0.235 120.173 120.400 0.014 0.000 2.057 220 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 220 K C 2.017 178.523 176.600 -0.155 0.000 1.049 220 K CA 0.972 57.199 56.287 -0.100 0.000 0.931 220 K CB -0.138 32.264 32.500 -0.163 0.000 0.714 220 K HN 0.147 nan 8.250 nan 0.000 0.440 221 W N 0.957 122.251 121.300 -0.010 0.000 2.436 221 W HA 0.016 4.676 4.660 -0.000 0.000 0.284 221 W C 2.350 178.856 176.519 -0.022 0.000 1.225 221 W CA 0.583 57.918 57.345 -0.018 0.000 1.271 221 W CB 0.069 29.517 29.460 -0.021 0.000 1.114 221 W HN 0.074 nan 8.180 nan 0.000 0.559 222 R N 0.147 120.757 120.500 0.183 0.000 2.081 222 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 222 R C 2.074 178.404 176.300 0.050 0.000 1.131 222 R CA 1.327 57.486 56.100 0.099 0.000 0.960 222 R CB -0.440 29.901 30.300 0.068 0.000 0.856 222 R HN 0.103 nan 8.270 nan 0.000 0.436 223 R N 0.600 121.110 120.500 0.017 0.000 2.285 223 R HA -0.076 4.264 4.340 -0.000 0.000 0.213 223 R C 1.727 178.011 176.300 -0.027 0.000 1.068 223 R CA 0.974 57.066 56.100 -0.014 0.000 1.004 223 R CB 0.059 30.338 30.300 -0.034 0.000 0.873 223 R HN 0.204 nan 8.270 nan 0.000 0.467 224 K N 0.129 120.516 120.400 -0.021 0.000 2.228 224 K HA 0.024 4.344 4.320 -0.000 0.000 0.202 224 K C 0.369 176.968 176.600 -0.002 0.000 1.051 224 K CA 0.475 56.744 56.287 -0.030 0.000 0.960 224 K CB 0.334 32.817 32.500 -0.029 0.000 0.743 224 K HN -0.059 nan 8.250 nan 0.000 0.458 225 V N 3.597 123.525 119.914 0.023 0.000 2.446 225 V HA 0.013 4.133 4.120 -0.000 0.000 0.276 225 V C -1.682 174.412 176.094 0.000 0.000 1.030 225 V CA -1.015 61.297 62.300 0.020 0.000 1.033 225 V CB 0.797 32.638 31.823 0.029 0.000 0.993 225 V HN 0.047 nan 8.190 nan 0.000 0.477 226 P HA -0.114 nan 4.420 nan 0.000 0.215 226 P C 0.628 177.923 177.300 -0.009 0.000 1.153 226 P CA 0.693 63.785 63.100 -0.014 0.000 0.853 226 P CB 0.188 31.878 31.700 -0.016 0.000 0.788 227 L N -0.338 120.881 121.223 -0.006 0.000 2.389 227 L HA 0.469 4.809 4.340 -0.000 0.000 0.265 227 L C 1.005 177.872 176.870 -0.005 0.000 1.167 227 L CA 0.354 55.190 54.840 -0.007 0.000 1.045 227 L CB -1.151 40.903 42.059 -0.009 0.000 1.351 227 L HN 0.281 nan 8.230 nan 0.000 0.419 228 G N 2.071 110.868 108.800 -0.004 0.000 2.159 228 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.227 228 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.227 228 G C 0.554 175.455 174.900 0.001 0.000 0.986 228 G CA -0.154 44.945 45.100 -0.003 0.000 0.651 228 G HN 0.478 nan 8.290 nan 0.000 0.523 229 R N -1.093 119.408 120.500 0.002 0.000 3.387 229 R HA -0.178 4.162 4.340 -0.000 0.000 0.254 229 R C 0.477 176.786 176.300 0.015 0.000 1.006 229 R CA 1.740 57.844 56.100 0.006 0.000 0.677 229 R CB -1.471 28.829 30.300 0.000 0.000 1.063 229 R HN 0.728 nan 8.270 nan 0.000 0.453 230 R N 0.577 121.087 120.500 0.017 0.000 2.739 230 R HA 0.182 4.522 4.340 -0.000 0.000 0.271 230 R C 0.210 176.521 176.300 0.019 0.000 1.010 230 R CA -0.785 55.326 56.100 0.019 0.000 0.897 230 R CB 1.748 32.053 30.300 0.009 0.000 1.236 230 R HN 0.206 nan 8.270 nan 0.000 0.466 231 E N 1.362 121.572 120.200 0.017 0.000 2.349 231 E HA 0.371 4.721 4.350 -0.000 0.000 0.262 231 E C -0.810 175.784 176.600 -0.010 0.000 1.088 231 E CA -0.449 55.953 56.400 0.003 0.000 0.899 231 E CB 1.095 30.792 29.700 -0.006 0.000 1.044 231 E HN 0.530 nan 8.360 nan 0.000 0.420 232 A N 2.240 125.047 122.820 -0.021 0.000 2.454 232 A HA 0.247 4.567 4.320 -0.000 0.000 0.260 232 A C 0.557 178.125 177.584 -0.025 0.000 1.106 232 A CA 0.052 52.075 52.037 -0.024 0.000 0.780 232 A CB -0.271 18.711 19.000 -0.030 0.000 1.044 232 A HN 0.708 nan 8.150 nan 0.000 0.498 233 S N 2.445 118.134 115.700 -0.019 0.000 2.568 233 S HA 0.316 4.786 4.470 -0.000 0.000 0.282 233 S C 1.374 175.962 174.600 -0.021 0.000 1.338 233 S CA -0.107 58.083 58.200 -0.017 0.000 1.045 233 S CB 0.885 64.078 63.200 -0.012 0.000 0.873 233 S HN 1.676 nan 8.310 nan 0.000 0.516 234 A N 1.675 124.483 122.820 -0.021 0.000 1.948 234 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 234 A C 2.152 179.727 177.584 -0.015 0.000 1.177 234 A CA 2.013 54.038 52.037 -0.020 0.000 0.636 234 A CB -1.217 17.773 19.000 -0.017 0.000 0.815 234 A HN 1.077 nan 8.150 nan 0.000 0.449 235 E N -0.264 119.930 120.200 -0.010 0.000 2.077 235 E HA -0.261 4.088 4.350 -0.000 0.000 0.193 235 E C 2.052 178.648 176.600 -0.007 0.000 0.989 235 E CA 1.478 57.874 56.400 -0.005 0.000 0.800 235 E CB -0.273 29.426 29.700 -0.002 0.000 0.746 235 E HN 0.755 nan 8.360 nan 0.000 0.452 236 Q N -0.130 119.663 119.800 -0.011 0.000 2.170 236 Q HA -0.141 4.199 4.340 -0.000 0.000 0.203 236 Q C 2.156 178.147 176.000 -0.015 0.000 0.976 236 Q CA 1.068 56.863 55.803 -0.014 0.000 0.858 236 Q CB 0.023 28.750 28.738 -0.017 0.000 0.907 236 Q HN 0.416 nan 8.270 nan 0.000 0.433 237 I N 0.651 121.211 120.570 -0.018 0.000 2.202 237 I HA -0.209 3.960 4.170 -0.000 0.000 0.242 237 I C 2.355 178.466 176.117 -0.010 0.000 1.091 237 I CA 1.327 62.615 61.300 -0.019 0.000 1.368 237 I CB -1.587 36.397 38.000 -0.028 0.000 1.058 237 I HN 0.110 nan 8.210 nan 0.000 0.410 238 A N 0.478 123.293 122.820 -0.009 0.000 1.978 238 A HA -0.227 4.092 4.320 -0.000 0.000 0.220 238 A C 1.991 179.579 177.584 0.008 0.000 1.170 238 A CA 1.879 53.912 52.037 -0.006 0.000 0.636 238 A CB -0.630 18.367 19.000 -0.006 0.000 0.810 238 A HN 0.362 nan 8.150 nan 0.000 0.448 239 D N 0.054 120.462 120.400 0.012 0.000 2.123 239 D HA -0.093 4.547 4.640 -0.000 0.000 0.196 239 D C 2.228 178.562 176.300 0.058 0.000 0.992 239 D CA 1.557 55.573 54.000 0.027 0.000 0.833 239 D CB -0.335 40.470 40.800 0.008 0.000 0.954 239 D HN 0.440 nan 8.370 nan 0.000 0.455 240 A N 0.389 123.234 122.820 0.043 0.000 1.898 240 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 240 A C 2.538 180.190 177.584 0.113 0.000 1.181 240 A CA 1.028 53.113 52.037 0.081 0.000 0.620 240 A CB -0.627 18.396 19.000 0.037 0.000 0.819 240 A HN 0.140 nan 8.150 nan 0.000 0.442 241 V N 0.664 120.606 119.914 0.046 0.000 2.295 241 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 241 V C 2.407 178.503 176.094 0.004 0.000 1.049 241 V CA 1.755 64.059 62.300 0.007 0.000 1.024 241 V CB -0.662 31.142 31.823 -0.031 0.000 0.648 241 V HN 0.513 nan 8.190 nan 0.000 0.447 242 I N -0.503 120.083 120.570 0.027 0.000 2.361 242 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 242 I C 2.346 178.512 176.117 0.082 0.000 1.133 242 I CA 1.750 63.067 61.300 0.028 0.000 1.413 242 I CB -1.091 36.935 38.000 0.043 0.000 1.073 242 I HN 0.386 nan 8.210 nan 0.000 0.424 243 F N 2.009 121.952 119.950 -0.011 0.000 2.102 243 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 243 F C 2.310 178.111 175.800 0.002 0.000 1.105 243 F CA 1.676 59.676 58.000 0.000 0.000 1.239 243 F CB -0.533 38.466 39.000 -0.001 0.000 0.991 243 F HN -0.083 nan 8.300 nan 0.000 0.474 244 L N 0.116 121.247 121.223 -0.153 0.000 2.141 244 L HA -0.153 4.186 4.340 -0.000 0.000 0.209 244 L C 2.480 179.229 176.870 -0.202 0.000 1.094 244 L CA 1.190 55.879 54.840 -0.251 0.000 0.763 244 L CB -0.756 41.260 42.059 -0.072 0.000 0.908 244 L HN 0.305 nan 8.230 nan 0.000 0.437 245 V N -3.728 116.109 119.914 -0.129 0.000 2.951 245 V HA 0.025 4.145 4.120 -0.000 0.000 0.255 245 V C 1.520 177.592 176.094 -0.036 0.000 1.088 245 V CA 0.451 62.702 62.300 -0.082 0.000 1.109 245 V CB -0.657 31.097 31.823 -0.115 0.000 0.724 245 V HN 0.415 nan 8.190 nan 0.000 0.471 246 S N 0.845 116.502 115.700 -0.071 0.000 2.608 246 S HA 0.473 4.943 4.470 -0.000 0.000 0.261 246 S C 1.402 175.955 174.600 -0.078 0.000 1.314 246 S CA 0.172 58.352 58.200 -0.033 0.000 0.992 246 S CB 0.883 64.079 63.200 -0.007 0.000 0.935 246 S HN 0.684 nan 8.310 nan 0.000 0.564 247 G N 0.115 108.897 108.800 -0.030 0.000 2.679 247 G HA2 -0.017 3.942 3.960 -0.000 0.000 0.212 247 G HA3 -0.017 3.942 3.960 -0.000 0.000 0.212 247 G C 1.052 175.928 174.900 -0.040 0.000 1.137 247 G CA 0.292 45.376 45.100 -0.027 0.000 0.787 247 G HN 0.690 nan 8.290 nan 0.000 0.534 248 S N 0.074 115.735 115.700 -0.064 0.000 2.607 248 S HA 0.281 4.750 4.470 -0.000 0.000 0.224 248 S C 1.699 176.182 174.600 -0.195 0.000 0.969 248 S CA 0.565 58.746 58.200 -0.031 0.000 0.927 248 S CB 0.235 63.515 63.200 0.134 0.000 0.772 248 S HN 0.530 nan 8.310 nan 0.000 0.533 249 A N 0.303 122.925 122.820 -0.331 0.000 2.616 249 A HA 0.303 4.623 4.320 -0.000 0.000 0.294 249 A C 1.361 178.860 177.584 -0.142 0.000 1.091 249 A CA -0.395 51.414 52.037 -0.381 0.000 0.971 249 A CB 0.180 18.738 19.000 -0.737 0.000 1.222 249 A HN 0.145 nan 8.150 nan 0.000 0.521 250 Q N -1.190 118.581 119.800 -0.047 0.000 2.291 250 Q HA -0.151 4.189 4.340 -0.000 0.000 0.206 250 Q C 0.822 176.870 176.000 0.080 0.000 0.976 250 Q CA 1.400 57.212 55.803 0.015 0.000 0.875 250 Q CB -0.246 28.516 28.738 0.041 0.000 0.927 250 Q HN 0.853 nan 8.270 nan 0.000 0.450 251 Y N -0.161 120.118 120.300 -0.035 0.000 2.458 251 Y HA 0.253 4.803 4.550 -0.000 0.000 0.256 251 Y C 0.379 176.271 175.900 -0.012 0.000 1.159 251 Y CA -0.380 57.712 58.100 -0.013 0.000 1.261 251 Y CB 0.706 39.166 38.460 -0.000 0.000 1.119 251 Y HN -0.111 nan 8.280 nan 0.000 0.524 252 I N 1.142 121.720 120.570 0.014 0.000 2.301 252 I HA 0.210 4.379 4.170 -0.000 0.000 0.292 252 I C 0.090 176.166 176.117 -0.069 0.000 1.046 252 I CA 0.097 61.386 61.300 -0.018 0.000 1.282 252 I CB 0.892 38.890 38.000 -0.004 0.000 1.409 252 I HN -0.072 nan 8.210 nan 0.000 0.484 253 T N 3.771 118.276 114.554 -0.082 0.000 2.956 253 T HA 0.549 4.899 4.350 -0.000 0.000 0.312 253 T C 0.404 175.073 174.700 -0.051 0.000 1.151 253 T CA 0.273 62.331 62.100 -0.071 0.000 1.024 253 T CB 1.461 70.279 68.868 -0.083 0.000 1.140 253 T HN 0.923 nan 8.240 nan 0.000 0.473 254 G N 2.389 111.167 108.800 -0.036 0.000 2.143 254 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.249 254 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.249 254 G C 0.187 175.079 174.900 -0.014 0.000 0.981 254 G CA 0.516 45.601 45.100 -0.025 0.000 0.665 254 G HN 1.169 nan 8.290 nan 0.000 0.528 255 S N -0.378 115.317 115.700 -0.008 0.000 2.462 255 S HA 0.749 5.219 4.470 -0.000 0.000 0.294 255 S C 0.157 174.761 174.600 0.006 0.000 1.144 255 S CA -0.759 57.446 58.200 0.009 0.000 1.088 255 S CB 0.674 63.895 63.200 0.034 0.000 1.009 255 S HN 0.493 nan 8.310 nan 0.000 0.484 256 I N 5.644 126.215 120.570 0.002 0.000 2.359 256 I HA 0.374 4.543 4.170 -0.000 0.000 0.284 256 I C -0.486 175.634 176.117 0.004 0.000 1.018 256 I CA -0.419 60.877 61.300 -0.006 0.000 1.173 256 I CB 1.258 39.242 38.000 -0.027 0.000 1.326 256 I HN 0.561 nan 8.210 nan 0.000 0.462 257 I N 6.844 127.424 120.570 0.017 0.000 2.337 257 I HA 0.166 4.336 4.170 -0.000 0.000 0.291 257 I C 0.430 176.546 176.117 -0.002 0.000 1.046 257 I CA -0.483 60.829 61.300 0.019 0.000 1.324 257 I CB 0.324 38.352 38.000 0.048 0.000 1.409 257 I HN 0.443 nan 8.210 nan 0.000 0.494 258 K N 5.430 125.825 120.400 -0.009 0.000 2.379 258 K HA 0.258 4.578 4.320 -0.000 0.000 0.284 258 K C -0.497 176.092 176.600 -0.019 0.000 1.044 258 K CA -0.135 56.142 56.287 -0.016 0.000 0.974 258 K CB 1.139 33.631 32.500 -0.014 0.000 0.962 258 K HN 0.381 nan 8.250 nan 0.000 0.474 259 V N 4.204 124.105 119.914 -0.023 0.000 2.320 259 V HA 0.032 4.152 4.120 -0.000 0.000 0.257 259 V C -0.131 175.948 176.094 -0.025 0.000 0.996 259 V CA -0.452 61.833 62.300 -0.025 0.000 0.928 259 V CB 0.278 32.085 31.823 -0.026 0.000 1.169 259 V HN 0.861 nan 8.190 nan 0.000 0.475 260 D N 1.039 121.427 120.400 -0.019 0.000 2.500 260 D HA 0.148 4.788 4.640 -0.000 0.000 0.217 260 D C 1.399 177.695 176.300 -0.006 0.000 1.159 260 D CA 0.391 54.383 54.000 -0.014 0.000 0.828 260 D CB 0.730 41.525 40.800 -0.009 0.000 1.039 260 D HN 0.561 nan 8.370 nan 0.000 0.512 261 G N 0.662 109.456 108.800 -0.010 0.000 2.258 261 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.274 261 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.274 261 G C 1.225 176.123 174.900 -0.004 0.000 1.021 261 G CA 0.684 45.779 45.100 -0.008 0.000 0.798 261 G HN 1.413 nan 8.290 nan 0.000 0.507 262 G N -1.906 106.892 108.800 -0.004 0.000 2.143 262 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.249 262 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.249 262 G C 1.130 176.032 174.900 0.004 0.000 0.981 262 G CA 0.972 46.071 45.100 -0.001 0.000 0.665 262 G HN 1.579 nan 8.290 nan 0.000 0.528 263 L N 1.890 123.120 121.223 0.012 0.000 2.042 263 L HA 0.002 4.342 4.340 -0.000 0.000 0.210 263 L C 2.923 179.810 176.870 0.029 0.000 1.076 263 L CA 3.314 58.170 54.840 0.026 0.000 0.749 263 L CB -0.554 41.534 42.059 0.048 0.000 0.893 263 L HN 0.777 nan 8.230 nan 0.000 0.432 264 S N -1.357 114.359 115.700 0.026 0.000 2.469 264 S HA -0.124 4.346 4.470 -0.000 0.000 0.238 264 S C 1.818 176.435 174.600 0.029 0.000 0.998 264 S CA 1.188 59.407 58.200 0.031 0.000 0.957 264 S CB -0.810 62.403 63.200 0.022 0.000 0.764 264 S HN 0.534 nan 8.310 nan 0.000 0.514 265 L N 1.192 122.427 121.223 0.019 0.000 2.509 265 L HA 0.223 4.563 4.340 -0.000 0.000 0.222 265 L C 0.104 176.984 176.870 0.016 0.000 1.123 265 L CA -0.075 54.778 54.840 0.022 0.000 0.856 265 L CB -0.183 41.885 42.059 0.014 0.000 0.985 265 L HN 0.173 nan 8.230 nan 0.000 0.456 266 V N 0.845 120.752 119.914 -0.011 0.000 2.408 266 V HA 0.044 4.164 4.120 -0.000 0.000 0.267 266 V C 0.269 176.325 176.094 -0.064 0.000 1.047 266 V CA -0.785 61.465 62.300 -0.084 0.000 0.937 266 V CB -0.035 31.726 31.823 -0.104 0.000 0.999 266 V HN 0.367 nan 8.190 nan 0.000 0.472 267 H N 3.621 122.696 119.070 0.009 0.000 2.660 267 H HA 0.668 5.224 4.556 -0.000 0.000 0.374 267 H C 0.485 175.814 175.328 0.002 0.000 1.291 267 H CA 0.061 56.114 56.048 0.008 0.000 1.437 267 H CB 0.354 30.120 29.762 0.007 0.000 1.509 267 H HN 0.729 nan 8.280 nan 0.000 0.614 268 A N 0.000 122.957 122.820 0.228 0.000 2.254 268 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 268 A CA 0.000 52.119 52.037 0.136 0.000 0.836 268 A CB 0.000 19.060 19.000 0.100 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486