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 3bmn_1_A DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVQXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXS DATA SEQUENCE SNLSIVNLCD 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 0.000 176.532 176.600 -0.114 0.000 1.382 2 E CA 0.000 56.357 56.400 -0.072 0.000 0.976 2 E CB 0.000 29.668 29.700 -0.053 0.000 0.812 3 A N 1.070 123.803 122.820 -0.145 0.000 2.425 3 A HA 0.582 4.883 4.320 -0.031 0.000 0.249 3 A C -2.249 175.188 177.584 -0.246 0.000 1.084 3 A CA -0.906 50.998 52.037 -0.223 0.000 0.781 3 A CB -0.283 18.574 19.000 -0.240 0.000 1.019 3 A HN 0.390 nan 8.150 nan 0.000 0.490 4 P HA 0.454 nan 4.420 nan 0.000 0.274 4 P C -0.600 176.606 177.300 -0.156 0.000 1.256 4 P CA -0.125 62.806 63.100 -0.281 0.000 0.795 4 P CB 0.848 32.306 31.700 -0.403 0.000 1.038 5 A N 0.124 122.967 122.820 0.039 0.000 2.386 5 A HA 0.763 5.064 4.320 -0.031 0.000 0.311 5 A C -0.968 176.767 177.584 0.251 0.000 1.068 5 A CA -0.638 51.469 52.037 0.117 0.000 0.743 5 A CB 1.361 20.415 19.000 0.089 0.000 1.258 5 A HN 0.551 nan 8.150 nan 0.000 0.429 6 A N 1.023 123.975 122.820 0.220 0.000 2.374 6 A HA 0.724 5.026 4.320 -0.031 0.000 0.317 6 A C -0.878 176.794 177.584 0.147 0.000 1.094 6 A CA -0.502 51.608 52.037 0.123 0.000 0.765 6 A CB 1.345 20.301 19.000 -0.074 0.000 1.268 6 A HN 1.155 nan 8.150 nan 0.000 0.438 7 V N 2.122 122.116 119.914 0.134 0.000 2.394 7 V HA 0.450 4.551 4.120 -0.031 0.000 0.282 7 V C -0.474 175.664 176.094 0.073 0.000 1.031 7 V CA -0.311 62.067 62.300 0.130 0.000 0.881 7 V CB 1.373 33.284 31.823 0.146 0.000 0.982 7 V HN 0.623 nan 8.190 nan 0.000 0.451 8 V N 4.447 124.416 119.914 0.092 0.000 2.444 8 V HA 0.443 4.544 4.120 -0.031 0.000 0.294 8 V C 0.382 176.550 176.094 0.124 0.000 1.022 8 V CA -0.577 61.765 62.300 0.069 0.000 0.850 8 V CB 2.128 33.984 31.823 0.055 0.000 0.992 8 V HN 0.995 nan 8.190 nan 0.000 0.426 9 T N 0.920 115.527 114.554 0.088 0.000 2.913 9 T HA 0.533 4.864 4.350 -0.031 0.000 0.287 9 T C 0.943 175.786 174.700 0.239 0.000 1.008 9 T CA 0.248 62.433 62.100 0.143 0.000 1.067 9 T CB 1.361 70.185 68.868 -0.073 0.000 0.996 9 T HN 1.847 nan 8.240 nan 0.000 0.513 10 G N 0.954 110.033 108.800 0.465 0.000 2.306 10 G HA2 0.034 3.976 3.960 -0.031 0.000 0.274 10 G HA3 0.034 3.976 3.960 -0.031 0.000 0.274 10 G C 0.642 175.642 174.900 0.168 0.000 0.890 10 G CA -0.002 45.262 45.100 0.274 0.000 1.298 10 G HN 1.538 nan 8.290 nan 0.000 0.445 11 A N -0.039 122.877 122.820 0.160 0.000 2.390 11 A HA 0.725 5.026 4.320 -0.031 0.000 0.232 11 A C 2.246 179.866 177.584 0.061 0.000 1.233 11 A CA 1.183 53.279 52.037 0.099 0.000 0.907 11 A CB 0.093 19.156 19.000 0.104 0.000 0.967 11 A HN 1.716 nan 8.150 nan 0.000 0.512 12 A N 0.668 123.526 122.820 0.064 0.000 1.968 12 A HA 0.145 4.446 4.320 -0.031 0.000 0.217 12 A C 1.241 178.828 177.584 0.005 0.000 1.169 12 A CA 1.339 53.384 52.037 0.014 0.000 0.638 12 A CB -0.067 18.940 19.000 0.012 0.000 0.812 12 A HN 0.580 nan 8.150 nan 0.000 0.446 13 K N -2.662 117.751 120.400 0.023 0.000 2.430 13 K HA 0.581 4.882 4.320 -0.031 0.000 0.268 13 K C -0.025 176.582 176.600 0.012 0.000 1.043 13 K CA -0.652 55.641 56.287 0.011 0.000 0.899 13 K CB 1.275 33.781 32.500 0.010 0.000 1.472 13 K HN 0.130 nan 8.250 nan 0.000 0.451 14 R N -0.380 120.121 120.500 0.002 0.000 3.587 14 R HA -0.309 4.012 4.340 -0.031 0.000 0.556 14 R C 1.753 178.050 176.300 -0.006 0.000 0.241 14 R CA 1.925 58.021 56.100 -0.007 0.000 1.724 14 R CB -1.877 28.416 30.300 -0.013 0.000 0.885 14 R HN 0.646 nan 8.270 nan 0.000 0.613 15 I N 0.727 121.290 120.570 -0.011 0.000 2.315 15 I HA -0.139 4.013 4.170 -0.031 0.000 0.248 15 I C 2.604 178.720 176.117 -0.001 0.000 1.117 15 I CA 1.734 63.026 61.300 -0.013 0.000 1.404 15 I CB -0.626 37.359 38.000 -0.024 0.000 1.071 15 I HN 0.734 nan 8.210 nan 0.000 0.419 16 G N 0.323 109.131 108.800 0.013 0.000 2.408 16 G HA2 -0.226 3.715 3.960 -0.031 0.000 0.217 16 G HA3 -0.226 3.715 3.960 -0.031 0.000 0.217 16 G C 1.819 176.733 174.900 0.024 0.000 1.150 16 G CA 0.263 45.379 45.100 0.027 0.000 0.776 16 G HN 0.221 nan 8.290 nan 0.000 0.542 17 R N 0.387 120.898 120.500 0.018 0.000 2.073 17 R HA -0.008 4.314 4.340 -0.031 0.000 0.234 17 R C 2.937 179.240 176.300 0.005 0.000 1.134 17 R CA 1.330 57.436 56.100 0.010 0.000 0.952 17 R CB -0.359 29.941 30.300 0.001 0.000 0.850 17 R HN 0.306 nan 8.270 nan 0.000 0.433 18 A N 0.963 123.785 122.820 0.003 0.000 1.933 18 A HA -0.158 4.143 4.320 -0.031 0.000 0.218 18 A C 2.132 179.719 177.584 0.004 0.000 1.175 18 A CA 1.303 53.341 52.037 0.003 0.000 0.628 18 A CB -0.456 18.543 19.000 -0.002 0.000 0.814 18 A HN 0.308 nan 8.150 nan 0.000 0.444 19 I N -0.326 120.244 120.570 -0.000 0.000 2.179 19 I HA -0.286 3.865 4.170 -0.031 0.000 0.242 19 I C 2.973 179.086 176.117 -0.007 0.000 1.088 19 I CA 1.215 62.509 61.300 -0.010 0.000 1.357 19 I CB -0.295 37.695 38.000 -0.018 0.000 1.051 19 I HN 0.348 nan 8.210 nan 0.000 0.409 20 A N -0.111 122.713 122.820 0.007 0.000 1.898 20 A HA -0.173 4.129 4.320 -0.031 0.000 0.216 20 A C 2.501 180.112 177.584 0.045 0.000 1.181 20 A CA 1.783 53.833 52.037 0.022 0.000 0.620 20 A CB -1.058 17.960 19.000 0.030 0.000 0.819 20 A HN 0.300 nan 8.150 nan 0.000 0.442 21 V N -0.265 119.668 119.914 0.032 0.000 2.343 21 V HA -0.227 3.874 4.120 -0.031 0.000 0.247 21 V C 2.335 178.482 176.094 0.088 0.000 1.051 21 V CA 2.851 65.184 62.300 0.054 0.000 1.036 21 V CB -0.503 31.335 31.823 0.026 0.000 0.654 21 V HN 0.519 nan 8.190 nan 0.000 0.451 22 K N -0.125 120.306 120.400 0.052 0.000 2.148 22 K HA 0.062 4.363 4.320 -0.031 0.000 0.204 22 K C 1.911 178.546 176.600 0.059 0.000 1.050 22 K CA 1.325 57.642 56.287 0.049 0.000 0.942 22 K CB -0.354 32.162 32.500 0.026 0.000 0.724 22 K HN 0.459 nan 8.250 nan 0.000 0.446 23 L N -0.257 120.990 121.223 0.040 0.000 2.056 23 L HA -0.193 4.128 4.340 -0.031 0.000 0.207 23 L C 2.491 179.465 176.870 0.173 0.000 1.078 23 L CA 1.481 56.331 54.840 0.017 0.000 0.749 23 L CB -0.838 41.142 42.059 -0.131 0.000 0.901 23 L HN 0.438 nan 8.230 nan 0.000 0.433 24 H N 0.965 120.071 119.070 0.059 0.000 2.293 24 H HA -0.185 4.351 4.556 -0.034 0.000 0.300 24 H C 2.186 177.543 175.328 0.049 0.000 1.082 24 H CA 1.916 57.997 56.048 0.054 0.000 1.308 24 H CB 0.162 29.937 29.762 0.023 0.000 1.375 24 H HN 0.371 nan 8.280 nan 0.000 0.495 25 Q N -0.476 119.391 119.800 0.112 0.000 2.217 25 Q HA -0.132 4.189 4.340 -0.031 0.000 0.209 25 Q C 1.796 177.799 176.000 0.005 0.000 0.988 25 Q CA 2.096 57.923 55.803 0.040 0.000 0.878 25 Q CB 0.023 28.800 28.738 0.065 0.000 0.909 25 Q HN 0.407 nan 8.270 nan 0.000 0.424 26 T N -1.733 112.851 114.554 0.051 0.000 3.129 26 T HA 0.190 4.521 4.350 -0.031 0.000 0.251 26 T C 0.981 175.687 174.700 0.010 0.000 1.117 26 T CA 0.689 62.828 62.100 0.066 0.000 1.034 26 T CB 0.539 69.502 68.868 0.159 0.000 0.968 26 T HN 0.586 nan 8.240 nan 0.000 0.526 27 G N 0.373 109.136 108.800 -0.061 0.000 2.192 27 G HA2 -0.193 3.749 3.960 -0.031 0.000 0.193 27 G HA3 -0.193 3.749 3.960 -0.031 0.000 0.193 27 G C -0.126 174.629 174.900 -0.242 0.000 0.999 27 G CA -0.770 44.219 45.100 -0.185 0.000 0.659 27 G HN 0.480 nan 8.290 nan 0.000 0.503 28 Y N 1.494 121.701 120.300 -0.154 0.000 2.346 28 Y HA 0.561 5.094 4.550 -0.028 0.000 0.330 28 Y C 1.488 177.276 175.900 -0.187 0.000 1.178 28 Y CA -0.164 57.850 58.100 -0.142 0.000 1.331 28 Y CB 0.563 38.982 38.460 -0.069 0.000 1.253 28 Y HN 0.095 nan 8.280 nan 0.000 0.529 29 R N 2.139 122.534 120.500 -0.175 0.000 2.340 29 R HA 0.468 4.789 4.340 -0.031 0.000 0.300 29 R C -0.945 175.215 176.300 -0.234 0.000 1.069 29 R CA -0.714 55.112 56.100 -0.456 0.000 0.984 29 R CB 0.645 30.185 30.300 -1.266 0.000 1.003 29 R HN 0.510 nan 8.270 nan 0.000 0.459 30 V N -0.020 119.886 119.914 -0.012 0.000 2.581 30 V HA 0.537 4.638 4.120 -0.031 0.000 0.303 30 V C -0.091 176.227 176.094 0.374 0.000 1.041 30 V CA -0.988 61.422 62.300 0.182 0.000 0.907 30 V CB 1.995 33.901 31.823 0.138 0.000 0.994 30 V HN 0.375 nan 8.190 nan 0.000 0.442 31 V N 5.567 125.680 119.914 0.332 0.000 2.383 31 V HA 0.396 4.497 4.120 -0.031 0.000 0.275 31 V C -0.033 176.182 176.094 0.202 0.000 1.036 31 V CA -0.394 62.067 62.300 0.268 0.000 0.889 31 V CB 1.203 33.159 31.823 0.222 0.000 0.985 31 V HN 0.722 nan 8.190 nan 0.000 0.459 32 I N 5.411 126.090 120.570 0.181 0.000 2.269 32 I HA 0.232 4.383 4.170 -0.031 0.000 0.293 32 I C 0.527 176.784 176.117 0.234 0.000 1.106 32 I CA -0.107 61.290 61.300 0.161 0.000 1.248 32 I CB -0.316 37.738 38.000 0.091 0.000 1.444 32 I HN 0.669 nan 8.210 nan 0.000 0.497 33 H N 8.129 127.300 119.070 0.168 0.000 2.629 33 H HA 0.323 4.860 4.556 -0.032 0.000 0.357 33 H C -1.402 174.087 175.328 0.268 0.000 1.121 33 H CA 0.134 56.291 56.048 0.182 0.000 1.406 33 H CB 1.242 31.059 29.762 0.092 0.000 1.456 33 H HN 0.532 nan 8.280 nan 0.000 0.579 34 Y N 1.710 121.446 120.300 -0.939 0.000 2.689 34 Y HA 0.250 4.781 4.550 -0.033 0.000 0.333 34 Y C -0.128 175.477 175.900 -0.491 0.000 1.208 34 Y CA -0.902 56.869 58.100 -0.548 0.000 1.055 34 Y CB 0.902 39.243 38.460 -0.197 0.000 1.304 34 Y HN 0.722 nan 8.280 nan 0.000 0.455 35 H N 0.084 118.981 119.070 -0.289 0.000 2.302 35 H HA 0.284 4.821 4.556 -0.032 0.000 0.252 35 H C 0.104 175.391 175.328 -0.068 0.000 1.017 35 H CA 0.357 56.264 56.048 -0.235 0.000 1.404 35 H CB 0.653 30.396 29.762 -0.030 0.000 1.394 35 H HN 0.706 nan 8.280 nan 0.000 0.560 36 N N 0.464 119.085 118.700 -0.132 0.000 2.388 36 N HA 0.021 4.742 4.740 -0.031 0.000 0.176 36 N C 0.172 175.730 175.510 0.081 0.000 1.062 36 N CA 0.288 53.269 53.050 -0.115 0.000 0.895 36 N CB 0.625 39.002 38.487 -0.184 0.000 1.018 36 N HN 0.036 nan 8.380 nan 0.000 0.456 37 S N 1.192 116.994 115.700 0.169 0.000 3.983 37 S HA 0.314 4.765 4.470 -0.031 0.000 0.194 37 S C 1.334 175.908 174.600 -0.044 0.000 1.464 37 S CA -0.370 57.876 58.200 0.077 0.000 1.021 37 S CB 0.194 63.428 63.200 0.056 0.000 1.424 37 S HN 0.309 nan 8.310 nan 0.000 0.473 38 A N 1.579 124.369 122.820 -0.050 0.000 1.898 38 A HA -0.110 4.191 4.320 -0.031 0.000 0.216 38 A C 2.018 179.419 177.584 -0.304 0.000 1.181 38 A CA 1.185 53.009 52.037 -0.354 0.000 0.620 38 A CB -0.294 18.691 19.000 -0.025 0.000 0.819 38 A HN 0.584 nan 8.150 nan 0.000 0.442 39 E N -0.482 119.628 120.200 -0.149 0.000 2.077 39 E HA -0.091 4.240 4.350 -0.031 0.000 0.193 39 E C 2.208 178.732 176.600 -0.125 0.000 0.989 39 E CA 0.993 57.325 56.400 -0.114 0.000 0.800 39 E CB -0.201 29.461 29.700 -0.065 0.000 0.746 39 E HN 0.599 nan 8.360 nan 0.000 0.452 40 A N 0.755 123.502 122.820 -0.121 0.000 1.968 40 A HA 0.001 4.302 4.320 -0.031 0.000 0.217 40 A C 2.267 179.767 177.584 -0.141 0.000 1.169 40 A CA 1.362 53.339 52.037 -0.100 0.000 0.638 40 A CB -0.454 18.508 19.000 -0.062 0.000 0.812 40 A HN 0.329 nan 8.150 nan 0.000 0.446 41 A N -0.535 122.136 122.820 -0.249 0.000 1.858 41 A HA -0.018 4.283 4.320 -0.031 0.000 0.216 41 A C 2.220 179.661 177.584 -0.238 0.000 1.190 41 A CA 1.813 53.665 52.037 -0.308 0.000 0.617 41 A CB -0.972 17.586 19.000 -0.736 0.000 0.827 41 A HN 0.360 nan 8.150 nan 0.000 0.443 42 V N -0.360 119.396 119.914 -0.262 0.000 2.427 42 V HA -0.178 3.923 4.120 -0.031 0.000 0.248 42 V C 2.840 178.871 176.094 -0.104 0.000 1.051 42 V CA 2.230 64.434 62.300 -0.159 0.000 1.048 42 V CB -0.392 31.344 31.823 -0.145 0.000 0.666 42 V HN 0.686 nan 8.190 nan 0.000 0.456 43 S N -0.057 115.583 115.700 -0.101 0.000 2.382 43 S HA -0.191 4.260 4.470 -0.031 0.000 0.228 43 S C 1.952 176.512 174.600 -0.067 0.000 1.027 43 S CA 2.028 60.185 58.200 -0.071 0.000 0.991 43 S CB -0.302 62.860 63.200 -0.063 0.000 0.823 43 S HN 0.477 nan 8.310 nan 0.000 0.469 44 L N 1.772 122.948 121.223 -0.077 0.000 2.072 44 L HA 0.289 4.610 4.340 -0.031 0.000 0.205 44 L C 2.374 179.194 176.870 -0.082 0.000 1.079 44 L CA 2.086 56.883 54.840 -0.073 0.000 0.752 44 L CB -1.248 40.773 42.059 -0.065 0.000 0.906 44 L HN 0.266 nan 8.230 nan 0.000 0.436 45 A N -0.884 121.892 122.820 -0.073 0.000 2.015 45 A HA -0.155 4.146 4.320 -0.031 0.000 0.219 45 A C 1.883 179.436 177.584 -0.052 0.000 1.163 45 A CA 1.632 53.635 52.037 -0.056 0.000 0.646 45 A CB -0.706 18.279 19.000 -0.024 0.000 0.806 45 A HN 0.530 nan 8.150 nan 0.000 0.448 46 D N -0.603 119.768 120.400 -0.049 0.000 2.103 46 D HA -0.112 4.509 4.640 -0.031 0.000 0.199 46 D C 1.912 178.189 176.300 -0.038 0.000 0.978 46 D CA 1.365 55.345 54.000 -0.034 0.000 0.829 46 D CB -0.334 40.447 40.800 -0.032 0.000 0.981 46 D HN 0.679 nan 8.370 nan 0.000 0.464 47 E N -0.140 120.029 120.200 -0.051 0.000 2.097 47 E HA -0.195 4.136 4.350 -0.031 0.000 0.196 47 E C 1.659 178.214 176.600 -0.075 0.000 1.000 47 E CA 0.841 57.211 56.400 -0.051 0.000 0.804 47 E CB 0.059 29.728 29.700 -0.051 0.000 0.740 47 E HN 0.067 nan 8.360 nan 0.000 0.454 48 L N 1.233 122.363 121.223 -0.155 0.000 2.179 48 L HA -0.041 4.280 4.340 -0.031 0.000 0.208 48 L C 2.016 178.817 176.870 -0.115 0.000 1.096 48 L CA 1.119 55.763 54.840 -0.327 0.000 0.779 48 L CB -0.715 40.916 42.059 -0.714 0.000 0.922 48 L HN 0.144 nan 8.230 nan 0.000 0.443 49 N N -0.171 118.503 118.700 -0.042 0.000 2.216 49 N HA -0.122 4.599 4.740 -0.031 0.000 0.183 49 N C 1.750 177.284 175.510 0.041 0.000 1.017 49 N CA 0.756 53.827 53.050 0.035 0.000 0.861 49 N CB 0.040 38.549 38.487 0.036 0.000 0.986 49 N HN 0.310 nan 8.380 nan 0.000 0.428 50 K N 0.853 121.264 120.400 0.019 0.000 2.074 50 K HA -0.125 4.177 4.320 -0.031 0.000 0.209 50 K C 1.680 178.305 176.600 0.040 0.000 1.048 50 K CA 1.025 57.326 56.287 0.023 0.000 0.926 50 K CB 0.059 32.565 32.500 0.009 0.000 0.713 50 K HN 0.167 nan 8.250 nan 0.000 0.444 51 E N 0.290 120.528 120.200 0.063 0.000 2.106 51 E HA -0.049 4.282 4.350 -0.031 0.000 0.192 51 E C 0.266 176.927 176.600 0.101 0.000 0.984 51 E CA 0.926 57.383 56.400 0.095 0.000 0.806 51 E CB 0.299 30.096 29.700 0.163 0.000 0.750 51 E HN 0.159 nan 8.360 nan 0.000 0.458 52 R N 0.467 121.049 120.500 0.137 0.000 2.512 52 R HA 0.155 4.477 4.340 -0.031 0.000 0.291 52 R C -0.727 175.632 176.300 0.098 0.000 1.097 52 R CA -0.203 55.954 56.100 0.095 0.000 0.940 52 R CB 1.853 32.192 30.300 0.065 0.000 1.198 52 R HN -0.005 nan 8.270 nan 0.000 0.429 53 S N 2.640 118.377 115.700 0.062 0.000 2.560 53 S HA 0.043 4.494 4.470 -0.031 0.000 0.284 53 S C 0.424 175.073 174.600 0.081 0.000 1.327 53 S CA -0.317 57.921 58.200 0.063 0.000 1.055 53 S CB 0.449 63.676 63.200 0.045 0.000 0.868 53 S HN 0.755 nan 8.310 nan 0.000 0.506 54 N N -0.024 118.739 118.700 0.105 0.000 2.754 54 N HA -0.152 4.569 4.740 -0.031 0.000 0.248 54 N C 0.567 176.207 175.510 0.218 0.000 1.093 54 N CA 1.450 54.596 53.050 0.161 0.000 0.699 54 N CB -2.384 36.184 38.487 0.135 0.000 1.016 54 N HN 1.025 nan 8.380 nan 0.000 0.552 55 T N -5.098 109.564 114.554 0.180 0.000 2.975 55 T HA 0.594 4.925 4.350 -0.031 0.000 0.261 55 T C 0.488 175.261 174.700 0.123 0.000 0.984 55 T CA 0.471 62.612 62.100 0.067 0.000 0.911 55 T CB 0.764 69.746 68.868 0.192 0.000 1.127 55 T HN 0.502 nan 8.240 nan 0.000 0.514 56 A N 0.797 123.763 122.820 0.242 0.000 2.393 56 A HA 0.847 5.148 4.320 -0.031 0.000 0.306 56 A C -1.130 176.609 177.584 0.258 0.000 1.050 56 A CA -0.750 51.424 52.037 0.229 0.000 0.724 56 A CB 2.220 21.235 19.000 0.025 0.000 1.248 56 A HN 0.438 nan 8.150 nan 0.000 0.424 57 V N 2.945 123.014 119.914 0.259 0.000 3.007 57 V HA 0.760 4.861 4.120 -0.031 0.000 0.311 57 V C -0.443 175.719 176.094 0.114 0.000 1.120 57 V CA -0.231 62.144 62.300 0.125 0.000 0.980 57 V CB 2.364 34.194 31.823 0.011 0.000 1.033 57 V HN 1.547 nan 8.190 nan 0.000 0.429 58 V N 2.580 122.548 119.914 0.091 0.000 2.966 58 V HA 0.851 4.952 4.120 -0.031 0.000 0.317 58 V C -0.381 175.832 176.094 0.199 0.000 1.070 58 V CA -0.538 61.850 62.300 0.147 0.000 1.008 58 V CB 1.462 33.340 31.823 0.091 0.000 1.070 58 V HN 1.129 nan 8.190 nan 0.000 0.457 59 C N 3.323 122.797 119.300 0.290 0.000 2.727 59 C HA 0.414 4.855 4.460 -0.031 0.000 0.369 59 C C -0.584 174.395 174.990 -0.019 0.000 1.067 59 C CA -0.362 58.764 59.018 0.180 0.000 1.273 59 C CB 0.924 28.768 27.740 0.173 0.000 1.778 59 C HN 1.083 nan 8.230 nan 0.000 0.467 60 Q N 3.005 122.650 119.800 -0.258 0.000 2.261 60 Q HA 0.710 5.032 4.340 -0.031 0.000 0.252 60 Q C -0.552 175.306 176.000 -0.237 0.000 0.915 60 Q CA 0.261 55.614 55.803 -0.751 0.000 0.915 60 Q CB 1.723 30.099 28.738 -0.603 0.000 1.204 60 Q HN 1.010 nan 8.270 nan 0.000 0.421 61 A N 3.882 126.617 122.820 -0.142 0.000 2.547 61 A HA 0.241 4.542 4.320 -0.031 0.000 0.298 61 A C -1.351 176.275 177.584 0.070 0.000 1.062 61 A CA -0.798 51.277 52.037 0.064 0.000 0.748 61 A CB 1.134 20.211 19.000 0.127 0.000 1.288 61 A HN 0.682 nan 8.150 nan 0.000 0.396 62 D N 1.715 122.080 120.400 -0.059 0.000 2.383 62 D HA 0.332 4.953 4.640 -0.031 0.000 0.252 62 D C 0.449 176.634 176.300 -0.191 0.000 1.166 62 D CA 0.169 53.967 54.000 -0.337 0.000 0.879 62 D CB 0.789 41.502 40.800 -0.145 0.000 1.164 62 D HN 0.435 nan 8.370 nan 0.000 0.462 63 L N 2.817 123.905 121.223 -0.226 0.000 2.857 63 L HA 0.113 4.435 4.340 -0.031 0.000 0.249 63 L C 0.707 177.534 176.870 -0.071 0.000 1.172 63 L CA -0.221 54.551 54.840 -0.113 0.000 0.980 63 L CB 0.151 42.144 42.059 -0.109 0.000 1.299 63 L HN 0.263 nan 8.230 nan 0.000 0.535 64 T N 1.007 115.515 114.554 -0.076 0.000 2.939 64 T HA -0.105 4.226 4.350 -0.031 0.000 0.312 64 T C 0.459 175.154 174.700 -0.008 0.000 1.064 64 T CA 0.245 62.334 62.100 -0.019 0.000 1.136 64 T CB 0.310 69.178 68.868 -0.000 0.000 1.035 64 T HN 0.154 nan 8.240 nan 0.000 0.538 65 N N 1.535 120.240 118.700 0.007 0.000 2.492 65 N HA 0.352 5.073 4.740 -0.031 0.000 0.260 65 N C -0.289 175.227 175.510 0.010 0.000 1.215 65 N CA 0.267 53.322 53.050 0.009 0.000 0.923 65 N CB 0.420 38.913 38.487 0.010 0.000 1.092 65 N HN 0.844 nan 8.380 nan 0.000 0.448 66 S N 1.827 117.533 115.700 0.010 0.000 2.656 66 S HA 0.276 4.727 4.470 -0.031 0.000 0.265 66 S C -0.229 174.378 174.600 0.011 0.000 1.132 66 S CA -0.888 57.318 58.200 0.010 0.000 0.819 66 S CB 0.233 63.439 63.200 0.010 0.000 1.119 66 S HN 0.460 nan 8.310 nan 0.000 0.476 67 N N 0.540 119.246 118.700 0.010 0.000 2.515 67 N HA 0.025 4.746 4.740 -0.031 0.000 0.185 67 N C 1.597 177.113 175.510 0.010 0.000 1.109 67 N CA 1.289 54.345 53.050 0.011 0.000 0.903 67 N CB -0.117 38.375 38.487 0.009 0.000 0.969 67 N HN 0.822 nan 8.380 nan 0.000 0.450 68 V N -2.341 117.578 119.914 0.008 0.000 3.647 68 V HA 0.205 4.306 4.120 -0.031 0.000 0.279 68 V C 1.840 177.936 176.094 0.003 0.000 1.314 68 V CA 0.155 62.458 62.300 0.005 0.000 1.125 68 V CB -0.449 31.377 31.823 0.005 0.000 0.907 68 V HN 0.087 nan 8.190 nan 0.000 0.434 69 L N 0.603 121.829 121.223 0.005 0.000 2.012 69 L HA -0.032 4.290 4.340 -0.031 0.000 0.210 69 L C 0.175 177.047 176.870 0.003 0.000 1.073 69 L CA 2.414 57.255 54.840 0.001 0.000 0.748 69 L CB -1.210 40.854 42.059 0.008 0.000 0.891 69 L HN 0.346 nan 8.230 nan 0.000 0.431 70 P HA -0.223 nan 4.420 nan 0.000 0.216 70 P C 1.384 178.679 177.300 -0.008 0.000 1.154 70 P CA 2.111 65.215 63.100 0.007 0.000 0.865 70 P CB -0.067 31.643 31.700 0.017 0.000 0.789 71 A N -0.905 121.911 122.820 -0.006 0.000 1.873 71 A HA -0.162 4.139 4.320 -0.031 0.000 0.215 71 A C 2.343 179.922 177.584 -0.009 0.000 1.186 71 A CA 2.120 54.151 52.037 -0.009 0.000 0.616 71 A CB -1.515 17.481 19.000 -0.006 0.000 0.823 71 A HN 0.124 nan 8.150 nan 0.000 0.442 72 S N -0.602 115.093 115.700 -0.008 0.000 2.365 72 S HA -0.253 4.198 4.470 -0.031 0.000 0.225 72 S C 1.927 176.518 174.600 -0.014 0.000 1.039 72 S CA 1.649 59.844 58.200 -0.008 0.000 1.033 72 S CB -0.824 62.368 63.200 -0.013 0.000 0.887 72 S HN 0.714 nan 8.310 nan 0.000 0.447 73 C N 1.167 120.452 119.300 -0.025 0.000 2.440 73 C HA 0.007 4.448 4.460 -0.031 0.000 0.278 73 C C 2.710 177.689 174.990 -0.019 0.000 1.295 73 C CA 0.503 59.501 59.018 -0.034 0.000 1.738 73 C CB -1.178 26.536 27.740 -0.042 0.000 1.987 73 C HN 0.704 nan 8.230 nan 0.000 0.492 74 E N 1.302 121.489 120.200 -0.021 0.000 2.085 74 E HA -0.279 4.052 4.350 -0.031 0.000 0.194 74 E C 2.016 178.613 176.600 -0.006 0.000 0.994 74 E CA 1.756 58.142 56.400 -0.023 0.000 0.801 74 E CB -0.086 29.593 29.700 -0.034 0.000 0.743 74 E HN 0.636 nan 8.360 nan 0.000 0.453 75 E N 0.769 120.970 120.200 0.001 0.000 2.072 75 E HA -0.141 4.190 4.350 -0.031 0.000 0.190 75 E C 1.925 178.548 176.600 0.037 0.000 0.982 75 E CA 1.242 57.650 56.400 0.014 0.000 0.803 75 E CB -0.367 29.340 29.700 0.012 0.000 0.755 75 E HN 0.423 nan 8.360 nan 0.000 0.453 76 I N 0.511 121.105 120.570 0.040 0.000 2.118 76 I HA -0.297 3.855 4.170 -0.031 0.000 0.241 76 I C 2.000 178.173 176.117 0.093 0.000 1.070 76 I CA 0.982 62.320 61.300 0.064 0.000 1.327 76 I CB -0.328 37.686 38.000 0.022 0.000 1.034 76 I HN 0.234 nan 8.210 nan 0.000 0.405 77 I N 0.727 121.355 120.570 0.097 0.000 2.226 77 I HA -0.277 3.874 4.170 -0.031 0.000 0.245 77 I C 2.217 178.465 176.117 0.218 0.000 1.100 77 I CA 1.589 62.991 61.300 0.171 0.000 1.374 77 I CB -1.748 36.343 38.000 0.152 0.000 1.057 77 I HN 0.335 nan 8.210 nan 0.000 0.413 78 N N 1.023 119.792 118.700 0.115 0.000 2.104 78 N HA -0.139 4.583 4.740 -0.031 0.000 0.190 78 N C 2.012 177.589 175.510 0.112 0.000 1.024 78 N CA 1.435 54.544 53.050 0.099 0.000 0.853 78 N CB -0.425 38.072 38.487 0.017 0.000 1.008 78 N HN 0.242 nan 8.380 nan 0.000 0.424 79 S N 0.079 115.822 115.700 0.070 0.000 2.387 79 S HA -0.171 4.280 4.470 -0.031 0.000 0.230 79 S C 2.246 176.827 174.600 -0.032 0.000 1.035 79 S CA 0.930 59.140 58.200 0.018 0.000 1.014 79 S CB -0.567 62.651 63.200 0.031 0.000 0.836 79 S HN 0.528 nan 8.310 nan 0.000 0.466 80 C N 0.631 119.961 119.300 0.051 0.000 2.453 80 C HA 0.004 4.445 4.460 -0.031 0.000 0.277 80 C C 2.236 177.192 174.990 -0.056 0.000 1.262 80 C CA 0.378 59.403 59.018 0.011 0.000 1.718 80 C CB -1.598 26.201 27.740 0.098 0.000 2.031 80 C HN 0.581 nan 8.230 nan 0.000 0.480 81 F N 1.009 120.946 119.950 -0.022 0.000 2.234 81 F HA -0.023 4.486 4.527 -0.030 0.000 0.299 81 F C 2.678 178.444 175.800 -0.057 0.000 1.087 81 F CA 1.446 59.431 58.000 -0.025 0.000 1.340 81 F CB -0.443 38.536 39.000 -0.035 0.000 1.031 81 F HN 0.185 nan 8.300 nan 0.000 0.500 82 R N -0.212 120.336 120.500 0.079 0.000 2.066 82 R HA -0.084 4.237 4.340 -0.031 0.000 0.232 82 R C 2.445 178.682 176.300 -0.105 0.000 1.131 82 R CA 1.235 57.332 56.100 -0.005 0.000 0.955 82 R CB -0.743 29.544 30.300 -0.022 0.000 0.851 82 R HN 0.279 nan 8.270 nan 0.000 0.432 83 A N 0.389 123.034 122.820 -0.291 0.000 1.854 83 A HA -0.090 4.211 4.320 -0.031 0.000 0.214 83 A C 1.392 178.755 177.584 -0.369 0.000 1.192 83 A CA 1.228 52.938 52.037 -0.546 0.000 0.611 83 A CB -0.188 18.078 19.000 -1.222 0.000 0.832 83 A HN 0.249 nan 8.150 nan 0.000 0.442 84 F N -1.678 118.266 119.950 -0.009 0.000 2.682 84 F HA 0.410 4.919 4.527 -0.030 0.000 0.308 84 F C 1.800 177.557 175.800 -0.071 0.000 1.093 84 F CA -0.223 57.754 58.000 -0.039 0.000 1.244 84 F CB -0.152 38.818 39.000 -0.050 0.000 1.052 84 F HN 0.381 nan 8.300 nan 0.000 0.573 85 G N 1.475 110.309 108.800 0.056 0.000 2.184 85 G HA2 -0.300 3.641 3.960 -0.031 0.000 0.264 85 G HA3 -0.300 3.641 3.960 -0.031 0.000 0.264 85 G C 0.382 175.223 174.900 -0.098 0.000 0.975 85 G CA 0.408 45.533 45.100 0.041 0.000 0.642 85 G HN 0.579 nan 8.290 nan 0.000 0.536 86 R N -2.385 117.881 120.500 -0.391 0.000 2.728 86 R HA 0.677 4.998 4.340 -0.031 0.000 0.274 86 R C -1.537 174.231 176.300 -0.887 0.000 1.030 86 R CA -0.460 55.215 56.100 -0.708 0.000 0.876 86 R CB 0.871 31.018 30.300 -0.254 0.000 1.259 86 R HN 0.703 nan 8.270 nan 0.000 0.468 87 C N 1.481 120.282 119.300 -0.833 0.000 2.620 87 C HA 0.427 4.868 4.460 -0.031 0.000 0.356 87 C C -0.211 174.706 174.990 -0.121 0.000 1.082 87 C CA -0.370 58.415 59.018 -0.389 0.000 1.293 87 C CB 0.855 28.368 27.740 -0.378 0.000 1.836 87 C HN 0.953 nan 8.230 nan 0.000 0.453 88 D N 2.270 122.742 120.400 0.121 0.000 2.379 88 D HA 0.167 4.788 4.640 -0.031 0.000 0.218 88 D C 0.156 176.706 176.300 0.417 0.000 1.006 88 D CA 0.835 54.978 54.000 0.239 0.000 0.893 88 D CB 1.086 42.016 40.800 0.218 0.000 1.019 88 D HN 0.381 nan 8.370 nan 0.000 0.503 89 V N 1.663 121.788 119.914 0.352 0.000 2.841 89 V HA 0.393 4.494 4.120 -0.031 0.000 0.310 89 V C -0.817 175.333 176.094 0.094 0.000 1.090 89 V CA -0.790 61.589 62.300 0.131 0.000 0.930 89 V CB 3.369 35.150 31.823 -0.071 0.000 1.014 89 V HN 0.015 nan 8.190 nan 0.000 0.425 90 L N 4.616 125.743 121.223 -0.159 0.000 2.376 90 L HA 0.713 5.034 4.340 -0.031 0.000 0.275 90 L C -1.429 175.343 176.870 -0.163 0.000 0.987 90 L CA -0.530 54.212 54.840 -0.162 0.000 0.828 90 L CB 1.914 43.739 42.059 -0.391 0.000 1.249 90 L HN 0.487 nan 8.230 nan 0.000 0.409 91 V N 4.316 124.175 119.914 -0.092 0.000 2.357 91 V HA 0.350 4.451 4.120 -0.031 0.000 0.284 91 V C -0.076 175.982 176.094 -0.060 0.000 1.018 91 V CA -0.797 61.453 62.300 -0.082 0.000 0.841 91 V CB 1.446 33.231 31.823 -0.062 0.000 0.991 91 V HN 0.656 nan 8.190 nan 0.000 0.437 92 N N 3.995 122.652 118.700 -0.071 0.000 2.555 92 N HA 0.127 4.849 4.740 -0.031 0.000 0.244 92 N C 0.667 176.157 175.510 -0.033 0.000 1.114 92 N CA 0.105 53.121 53.050 -0.057 0.000 0.963 92 N CB 0.946 39.394 38.487 -0.065 0.000 1.276 92 N HN 0.782 nan 8.380 nan 0.000 0.510 93 N N 1.348 120.042 118.700 -0.010 0.000 2.460 93 N HA 0.069 4.790 4.740 -0.031 0.000 0.193 93 N C 0.150 175.683 175.510 0.038 0.000 1.080 93 N CA -0.177 52.880 53.050 0.011 0.000 0.869 93 N CB 0.312 38.813 38.487 0.023 0.000 1.201 93 N HN 0.393 nan 8.380 nan 0.000 0.457 94 A N 0.342 123.194 122.820 0.054 0.000 2.546 94 A HA 0.403 4.704 4.320 -0.031 0.000 0.243 94 A C 0.034 177.664 177.584 0.077 0.000 1.063 94 A CA 0.416 52.508 52.037 0.091 0.000 0.757 94 A CB -0.152 18.911 19.000 0.105 0.000 0.991 94 A HN 0.302 nan 8.150 nan 0.000 0.503 95 S N 1.187 116.956 115.700 0.115 0.000 2.562 95 S HA 0.602 5.053 4.470 -0.031 0.000 0.274 95 S C -0.517 174.206 174.600 0.205 0.000 1.160 95 S CA 0.034 58.321 58.200 0.145 0.000 0.933 95 S CB 0.963 64.258 63.200 0.157 0.000 1.100 95 S HN 1.999 nan 8.310 nan 0.000 0.468 96 A N 3.414 126.363 122.820 0.214 0.000 2.327 96 A HA 0.811 5.113 4.320 -0.031 0.000 0.283 96 A C -0.767 177.006 177.584 0.315 0.000 1.127 96 A CA -0.405 51.786 52.037 0.256 0.000 0.810 96 A CB 0.146 19.273 19.000 0.213 0.000 1.066 96 A HN 1.432 nan 8.150 nan 0.000 0.492 97 F N 3.581 123.595 119.950 0.106 0.000 2.915 97 F HA 0.593 5.104 4.527 -0.027 0.000 0.350 97 F C -1.471 174.410 175.800 0.135 0.000 1.248 97 F CA -0.618 57.382 58.000 -0.001 0.000 1.084 97 F CB 0.988 39.911 39.000 -0.129 0.000 1.391 97 F HN 0.730 nan 8.300 nan 0.000 0.548 98 Y N 3.575 123.683 120.300 -0.319 0.000 2.677 98 Y HA 0.777 5.309 4.550 -0.031 0.000 0.334 98 Y C -3.232 172.182 175.900 -0.809 0.000 1.196 98 Y CA -3.164 54.673 58.100 -0.439 0.000 1.059 98 Y CB 0.492 38.831 38.460 -0.201 0.000 1.315 98 Y HN 0.260 nan 8.280 nan 0.000 0.455 99 P HA 0.212 nan 4.420 nan 0.000 0.275 99 P C -0.336 176.713 177.300 -0.418 0.000 1.227 99 P CA -0.110 62.289 63.100 -1.169 0.000 0.781 99 P CB 1.072 32.239 31.700 -0.888 0.000 0.906 100 T N -0.603 113.736 114.554 -0.359 0.000 3.317 100 T HA 0.421 4.752 4.350 -0.031 0.000 0.361 100 T C -2.757 171.880 174.700 -0.106 0.000 1.499 100 T CA -2.444 59.573 62.100 -0.138 0.000 1.529 100 T CB -0.091 68.724 68.868 -0.087 0.000 0.997 100 T HN 0.084 nan 8.240 nan 0.000 0.624 101 P HA 0.202 nan 4.420 nan 0.000 0.266 101 P C 0.853 178.135 177.300 -0.030 0.000 1.195 101 P CA -0.430 62.635 63.100 -0.058 0.000 0.768 101 P CB 0.782 32.451 31.700 -0.051 0.000 0.838 102 L N 1.645 122.859 121.223 -0.016 0.000 2.240 102 L HA 0.012 4.333 4.340 -0.031 0.000 0.211 102 L C 0.674 177.540 176.870 -0.007 0.000 1.106 102 L CA 0.773 55.608 54.840 -0.008 0.000 0.793 102 L CB -0.047 42.012 42.059 -0.001 0.000 0.927 102 L HN 0.136 nan 8.230 nan 0.000 0.446 103 V N 1.167 121.077 119.914 -0.008 0.000 2.266 103 V HA 0.242 4.343 4.120 -0.031 0.000 0.271 103 V C -0.062 176.026 176.094 -0.010 0.000 1.032 103 V CA -0.564 61.732 62.300 -0.006 0.000 0.806 103 V CB 0.822 32.643 31.823 -0.002 0.000 1.052 103 V HN 0.212 nan 8.190 nan 0.000 0.449 114 K N 1.971 122.329 120.400 -0.070 0.000 2.144 114 K HA 0.527 4.828 4.320 -0.031 0.000 0.270 114 K C 0.573 177.166 176.600 -0.012 0.000 1.005 114 K CA -0.072 56.189 56.287 -0.043 0.000 0.932 114 K CB 1.327 33.794 32.500 -0.055 0.000 1.021 114 K HN 0.232 nan 8.250 nan 0.000 0.462 115 T N -2.050 112.505 114.554 0.003 0.000 2.828 115 T HA 0.072 4.403 4.350 -0.031 0.000 0.290 115 T C 1.423 176.139 174.700 0.026 0.000 1.019 115 T CA -0.903 61.203 62.100 0.010 0.000 1.031 115 T CB 0.938 69.811 68.868 0.009 0.000 1.001 115 T HN 0.195 nan 8.240 nan 0.000 0.531 116 V N 1.000 120.926 119.914 0.021 0.000 2.490 116 V HA -0.104 3.997 4.120 -0.031 0.000 0.250 116 V C 2.885 178.997 176.094 0.030 0.000 1.061 116 V CA 1.901 64.217 62.300 0.026 0.000 1.064 116 V CB -0.961 30.870 31.823 0.014 0.000 0.670 116 V HN 0.994 nan 8.190 nan 0.000 0.461 117 E N 0.100 120.314 120.200 0.024 0.000 2.110 117 E HA -0.198 4.133 4.350 -0.031 0.000 0.193 117 E C 2.248 178.869 176.600 0.035 0.000 0.988 117 E CA 1.789 58.203 56.400 0.023 0.000 0.804 117 E CB 0.002 29.712 29.700 0.017 0.000 0.745 117 E HN 0.597 nan 8.360 nan 0.000 0.458 118 T N 0.760 115.341 114.554 0.045 0.000 2.851 118 T HA -0.086 4.245 4.350 -0.031 0.000 0.262 118 T C 1.846 176.611 174.700 0.109 0.000 1.043 118 T CA 0.908 63.047 62.100 0.064 0.000 1.140 118 T CB -0.033 68.867 68.868 0.053 0.000 0.872 118 T HN 0.222 nan 8.240 nan 0.000 0.446 119 Q N 0.409 120.284 119.800 0.125 0.000 2.061 119 Q HA -0.092 4.229 4.340 -0.031 0.000 0.204 119 Q C 2.509 178.559 176.000 0.083 0.000 0.984 119 Q CA 1.301 57.212 55.803 0.180 0.000 0.846 119 Q CB -0.467 28.365 28.738 0.158 0.000 0.902 119 Q HN 0.309 nan 8.270 nan 0.000 0.421 120 V N 1.015 120.958 119.914 0.049 0.000 2.255 120 V HA -0.330 3.772 4.120 -0.031 0.000 0.247 120 V C 2.284 178.393 176.094 0.026 0.000 1.051 120 V CA 2.000 64.314 62.300 0.023 0.000 1.018 120 V CB -1.093 30.738 31.823 0.015 0.000 0.641 120 V HN 0.460 nan 8.190 nan 0.000 0.445 121 A N -0.538 122.304 122.820 0.037 0.000 1.902 121 A HA -0.258 4.043 4.320 -0.031 0.000 0.217 121 A C 2.164 179.775 177.584 0.045 0.000 1.181 121 A CA 2.050 54.107 52.037 0.034 0.000 0.623 121 A CB -0.487 18.534 19.000 0.035 0.000 0.818 121 A HN 0.667 nan 8.150 nan 0.000 0.443 122 E N -0.357 119.891 120.200 0.079 0.000 2.046 122 E HA -0.088 4.243 4.350 -0.031 0.000 0.190 122 E C 1.981 178.617 176.600 0.060 0.000 0.982 122 E CA 1.119 57.580 56.400 0.100 0.000 0.800 122 E CB -0.241 29.586 29.700 0.212 0.000 0.756 122 E HN 0.612 nan 8.360 nan 0.000 0.449 123 L N 0.676 121.906 121.223 0.011 0.000 2.131 123 L HA -0.105 4.216 4.340 -0.031 0.000 0.206 123 L C 2.295 179.164 176.870 -0.001 0.000 1.087 123 L CA 0.443 55.268 54.840 -0.025 0.000 0.767 123 L CB -0.122 41.874 42.059 -0.104 0.000 0.917 123 L HN 0.178 nan 8.230 nan 0.000 0.441 124 I N -0.250 120.318 120.570 -0.003 0.000 2.480 124 I HA -0.055 4.096 4.170 -0.031 0.000 0.251 124 I C 2.585 178.701 176.117 -0.003 0.000 1.124 124 I CA 1.288 62.583 61.300 -0.010 0.000 1.444 124 I CB -1.715 36.278 38.000 -0.012 0.000 1.098 124 I HN 0.197 nan 8.210 nan 0.000 0.428 125 G N 1.446 110.250 108.800 0.007 0.000 2.433 125 G HA2 -0.266 3.676 3.960 -0.031 0.000 0.216 125 G HA3 -0.266 3.676 3.960 -0.031 0.000 0.216 125 G C 1.746 176.649 174.900 0.005 0.000 1.186 125 G CA 1.729 46.833 45.100 0.008 0.000 0.779 125 G HN 0.453 nan 8.290 nan 0.000 0.543 126 T N -1.007 113.554 114.554 0.012 0.000 2.857 126 T HA -0.055 4.276 4.350 -0.031 0.000 0.266 126 T C 2.019 176.724 174.700 0.008 0.000 1.048 126 T CA 1.310 63.418 62.100 0.012 0.000 1.139 126 T CB -0.221 68.676 68.868 0.048 0.000 0.874 126 T HN 0.176 nan 8.240 nan 0.000 0.455 127 N N 1.179 119.881 118.700 0.004 0.000 2.422 127 N HA 0.324 5.045 4.740 -0.031 0.000 0.181 127 N C 1.488 176.978 175.510 -0.033 0.000 1.080 127 N CA 0.983 54.017 53.050 -0.026 0.000 0.893 127 N CB 0.383 38.827 38.487 -0.072 0.000 0.973 127 N HN 0.670 nan 8.380 nan 0.000 0.456 128 A N -0.260 122.552 122.820 -0.014 0.000 1.690 128 A HA 0.304 4.605 4.320 -0.031 0.000 0.213 128 A C 1.764 179.372 177.584 0.041 0.000 1.785 128 A CA -0.198 51.839 52.037 -0.001 0.000 1.230 128 A CB -0.086 18.902 19.000 -0.021 0.000 1.175 128 A HN 0.008 nan 8.150 nan 0.000 0.468 129 I N 0.790 121.382 120.570 0.036 0.000 2.333 129 I HA -0.102 4.049 4.170 -0.031 0.000 0.246 129 I C 2.868 179.053 176.117 0.114 0.000 1.106 129 I CA 1.064 62.413 61.300 0.082 0.000 1.411 129 I CB -0.234 37.790 38.000 0.040 0.000 1.082 129 I HN 0.361 nan 8.210 nan 0.000 0.420 130 A N 1.653 124.500 122.820 0.044 0.000 1.851 130 A HA -0.126 4.175 4.320 -0.031 0.000 0.216 130 A C 0.106 177.694 177.584 0.007 0.000 1.195 130 A CA 1.777 53.820 52.037 0.010 0.000 0.622 130 A CB -2.021 16.956 19.000 -0.039 0.000 0.831 130 A HN 0.218 nan 8.150 nan 0.000 0.444 131 P HA -0.241 nan 4.420 nan 0.000 0.220 131 P C 1.469 178.786 177.300 0.029 0.000 1.155 131 P CA 1.704 64.803 63.100 -0.002 0.000 0.880 131 P CB -0.200 31.500 31.700 -0.000 0.000 0.790 132 F N -0.392 119.532 119.950 -0.043 0.000 2.134 132 F HA -0.137 4.371 4.527 -0.033 0.000 0.299 132 F C 1.948 177.733 175.800 -0.025 0.000 1.097 132 F CA 1.438 59.418 58.000 -0.033 0.000 1.264 132 F CB -0.859 38.124 39.000 -0.028 0.000 1.001 132 F HN -0.229 nan 8.300 nan 0.000 0.479 133 L N -0.276 120.876 121.223 -0.117 0.000 2.072 133 L HA -0.178 4.143 4.340 -0.031 0.000 0.205 133 L C 2.518 179.280 176.870 -0.180 0.000 1.079 133 L CA 0.966 55.685 54.840 -0.200 0.000 0.752 133 L CB -0.774 41.284 42.059 -0.002 0.000 0.906 133 L HN 0.209 nan 8.230 nan 0.000 0.436 134 L N -0.231 120.929 121.223 -0.104 0.000 2.043 134 L HA -0.270 4.051 4.340 -0.031 0.000 0.212 134 L C 2.862 179.698 176.870 -0.056 0.000 1.075 134 L CA 2.151 56.953 54.840 -0.064 0.000 0.752 134 L CB -0.882 41.142 42.059 -0.059 0.000 0.891 134 L HN 0.464 nan 8.230 nan 0.000 0.432 135 T N -2.428 112.045 114.554 -0.134 0.000 2.904 135 T HA -0.172 4.159 4.350 -0.031 0.000 0.267 135 T C 1.855 176.481 174.700 -0.123 0.000 1.059 135 T CA 0.901 62.928 62.100 -0.122 0.000 1.137 135 T CB -0.101 68.678 68.868 -0.150 0.000 0.879 135 T HN 0.164 nan 8.240 nan 0.000 0.467 136 M N 1.043 120.461 119.600 -0.303 0.000 2.067 136 M HA -0.067 4.395 4.480 -0.031 0.000 0.260 136 M C 2.846 179.058 176.300 -0.148 0.000 1.069 136 M CA 1.793 56.912 55.300 -0.302 0.000 1.117 136 M CB -0.508 31.819 32.600 -0.456 0.000 1.334 136 M HN 0.332 nan 8.290 nan 0.000 0.407 137 S N 0.394 116.030 115.700 -0.106 0.000 2.348 137 S HA -0.164 4.288 4.470 -0.031 0.000 0.221 137 S C 1.602 176.205 174.600 0.005 0.000 1.033 137 S CA 1.346 59.512 58.200 -0.057 0.000 1.010 137 S CB -0.571 62.611 63.200 -0.029 0.000 0.891 137 S HN 0.407 nan 8.310 nan 0.000 0.442 138 F N 2.438 122.350 119.950 -0.063 0.000 2.063 138 F HA -0.307 4.204 4.527 -0.027 0.000 0.298 138 F C 2.358 178.139 175.800 -0.031 0.000 1.109 138 F CA 1.597 59.596 58.000 -0.002 0.000 1.212 138 F CB -0.656 38.336 39.000 -0.015 0.000 0.973 138 F HN 0.195 nan 8.300 nan 0.000 0.480 139 A N -0.524 122.385 122.820 0.148 0.000 1.898 139 A HA -0.210 4.092 4.320 -0.031 0.000 0.216 139 A C 2.094 179.583 177.584 -0.159 0.000 1.181 139 A CA 1.687 53.718 52.037 -0.010 0.000 0.620 139 A CB -0.872 18.076 19.000 -0.087 0.000 0.819 139 A HN 0.610 nan 8.150 nan 0.000 0.442 140 Q N -0.915 118.793 119.800 -0.154 0.000 2.124 140 Q HA -0.076 4.245 4.340 -0.031 0.000 0.202 140 Q C 1.918 177.805 176.000 -0.188 0.000 0.977 140 Q CA 0.914 56.617 55.803 -0.167 0.000 0.850 140 Q CB -0.098 28.554 28.738 -0.144 0.000 0.901 140 Q HN 0.352 nan 8.270 nan 0.000 0.429 141 R N 0.596 120.956 120.500 -0.234 0.000 2.357 141 R HA 0.004 4.325 4.340 -0.031 0.000 0.202 141 R C 0.314 176.472 176.300 -0.237 0.000 1.047 141 R CA 0.508 56.391 56.100 -0.361 0.000 1.034 141 R CB 0.060 29.997 30.300 -0.605 0.000 0.875 141 R HN 0.328 nan 8.270 nan 0.000 0.473 152 S N 1.969 117.679 115.700 0.017 0.000 2.693 152 S HA 0.701 5.152 4.470 -0.031 0.000 0.276 152 S C -0.514 174.110 174.600 0.040 0.000 1.192 152 S CA -0.426 57.789 58.200 0.024 0.000 0.994 152 S CB 1.307 64.526 63.200 0.032 0.000 1.012 152 S HN 0.348 nan 8.310 nan 0.000 0.550 153 N N 0.899 119.632 118.700 0.055 0.000 2.841 153 N HA 0.293 5.015 4.740 -0.031 0.000 0.257 153 N C -1.390 174.183 175.510 0.105 0.000 1.396 153 N CA -0.463 52.627 53.050 0.066 0.000 0.823 153 N CB -0.400 38.120 38.487 0.054 0.000 1.162 153 N HN 0.685 nan 8.380 nan 0.000 0.503 154 L N 1.425 122.725 121.223 0.128 0.000 2.331 154 L HA 0.480 4.801 4.340 -0.031 0.000 0.278 154 L C 0.615 177.575 176.870 0.151 0.000 1.106 154 L CA -0.340 54.627 54.840 0.212 0.000 0.824 154 L CB 0.913 43.141 42.059 0.282 0.000 1.142 154 L HN 0.527 nan 8.230 nan 0.000 0.443 155 S N 3.513 119.274 115.700 0.101 0.000 2.596 155 S HA 0.758 5.209 4.470 -0.031 0.000 0.270 155 S C -1.000 173.460 174.600 -0.234 0.000 1.155 155 S CA -0.899 57.270 58.200 -0.052 0.000 0.827 155 S CB 1.718 64.886 63.200 -0.054 0.000 1.130 155 S HN 0.410 nan 8.310 nan 0.000 0.467 156 I N 1.395 121.805 120.570 -0.265 0.000 2.569 156 I HA 0.625 4.776 4.170 -0.031 0.000 0.296 156 I C -1.141 174.865 176.117 -0.185 0.000 1.028 156 I CA -1.198 59.911 61.300 -0.318 0.000 1.082 156 I CB 2.232 40.006 38.000 -0.377 0.000 1.264 156 I HN 0.504 nan 8.210 nan 0.000 0.429 157 V N 4.714 124.532 119.914 -0.160 0.000 2.487 157 V HA 0.415 4.516 4.120 -0.031 0.000 0.298 157 V C -0.500 175.538 176.094 -0.093 0.000 1.028 157 V CA -0.789 61.446 62.300 -0.107 0.000 0.860 157 V CB 1.680 33.450 31.823 -0.087 0.000 0.991 157 V HN 0.632 nan 8.190 nan 0.000 0.427 158 N N 3.972 122.626 118.700 -0.076 0.000 2.421 158 N HA 0.535 5.257 4.740 -0.031 0.000 0.285 158 N C -0.797 174.682 175.510 -0.053 0.000 1.027 158 N CA -0.400 52.611 53.050 -0.065 0.000 0.918 158 N CB 2.582 41.032 38.487 -0.061 0.000 1.152 158 N HN 0.573 nan 8.380 nan 0.000 0.485 159 L N 2.352 123.548 121.223 -0.046 0.000 2.283 159 L HA 0.291 4.612 4.340 -0.031 0.000 0.287 159 L C 0.302 177.142 176.870 -0.049 0.000 1.073 159 L CA -0.370 54.446 54.840 -0.040 0.000 0.822 159 L CB 0.227 42.268 42.059 -0.029 0.000 1.186 159 L HN 0.524 nan 8.230 nan 0.000 0.436 160 C N 1.774 121.040 119.300 -0.056 0.000 2.108 160 C HA 0.502 4.943 4.460 -0.031 0.000 0.348 160 C C 0.102 175.051 174.990 -0.068 0.000 2.883 160 C CA -0.421 58.550 59.018 -0.078 0.000 1.843 160 C CB 0.998 28.689 27.740 -0.081 0.000 2.291 160 C HN 0.735 nan 8.230 nan 0.000 0.353 161 D N -1.243 119.111 120.400 -0.077 0.000 2.591 161 D HA 0.335 4.956 4.640 -0.031 0.000 0.222 161 D C 0.277 176.548 176.300 -0.048 0.000 1.360 161 D CA -0.038 53.937 54.000 -0.042 0.000 0.967 161 D CB 1.357 42.167 40.800 0.017 0.000 1.456 161 D HN 0.553 nan 8.370 nan 0.000 0.588 162 A N 4.093 126.892 122.820 -0.036 0.000 2.093 162 A HA -0.166 4.135 4.320 -0.031 0.000 0.222 162 A C 1.598 179.178 177.584 -0.007 0.000 1.162 162 A CA 1.129 53.151 52.037 -0.025 0.000 0.655 162 A CB -0.305 18.686 19.000 -0.015 0.000 0.805 162 A HN 0.599 nan 8.150 nan 0.000 0.461 163 M N 0.502 120.109 119.600 0.012 0.000 2.571 163 M HA 0.069 4.531 4.480 -0.031 0.000 0.235 163 M C 1.565 177.901 176.300 0.060 0.000 1.216 163 M CA 0.248 55.578 55.300 0.050 0.000 0.979 163 M CB -0.671 31.977 32.600 0.079 0.000 1.616 163 M HN 0.386 nan 8.290 nan 0.000 0.469 164 V N -1.993 117.916 119.914 -0.010 0.000 2.626 164 V HA -0.141 3.960 4.120 -0.031 0.000 0.252 164 V C 1.265 177.449 176.094 0.150 0.000 1.067 164 V CA 1.590 63.873 62.300 -0.028 0.000 1.081 164 V CB -0.660 30.902 31.823 -0.435 0.000 0.686 164 V HN 0.248 nan 8.190 nan 0.000 0.468 165 D N 0.098 120.561 120.400 0.105 0.000 2.349 165 D HA 0.088 4.709 4.640 -0.031 0.000 0.215 165 D C 0.965 177.340 176.300 0.124 0.000 1.016 165 D CA 0.607 54.697 54.000 0.150 0.000 0.870 165 D CB 0.210 41.069 40.800 0.098 0.000 0.917 165 D HN 0.633 nan 8.370 nan 0.000 0.524 166 Q N 0.742 120.612 119.800 0.117 0.000 2.805 166 Q HA 0.206 4.528 4.340 -0.031 0.000 0.360 166 Q C -2.307 173.773 176.000 0.133 0.000 0.832 166 Q CA -1.110 54.760 55.803 0.112 0.000 1.020 166 Q CB 2.074 30.870 28.738 0.097 0.000 1.444 166 Q HN 0.120 nan 8.270 nan 0.000 0.391 170 A N 3.236 126.174 122.820 0.195 0.000 3.061 170 A HA -0.144 4.157 4.320 -0.031 0.000 0.244 170 A C -0.597 176.938 177.584 -0.082 0.000 1.357 170 A CA 1.385 53.448 52.037 0.044 0.000 0.889 170 A CB -2.588 16.387 19.000 -0.042 0.000 1.092 170 A HN 1.047 nan 8.150 nan 0.000 0.694 171 F N 0.298 120.255 119.950 0.012 0.000 2.928 171 F HA 0.316 4.826 4.527 -0.029 0.000 0.337 171 F C 1.625 177.472 175.800 0.078 0.000 1.259 171 F CA 0.555 58.556 58.000 0.001 0.000 1.267 171 F CB 0.445 39.434 39.000 -0.018 0.000 0.986 171 F HN 0.156 nan 8.300 nan 0.000 0.507 172 S N 0.139 115.924 115.700 0.141 0.000 2.368 172 S HA -0.158 4.293 4.470 -0.031 0.000 0.225 172 S C 2.195 176.851 174.600 0.093 0.000 1.030 172 S CA 1.292 59.557 58.200 0.108 0.000 0.999 172 S CB -0.149 63.080 63.200 0.049 0.000 0.844 172 S HN 0.463 nan 8.310 nan 0.000 0.459 173 L N -0.333 120.924 121.223 0.057 0.000 2.072 173 L HA -0.074 4.247 4.340 -0.031 0.000 0.205 173 L C 2.311 179.224 176.870 0.073 0.000 1.079 173 L CA 1.294 56.153 54.840 0.031 0.000 0.752 173 L CB -0.509 41.540 42.059 -0.017 0.000 0.906 173 L HN 0.344 nan 8.230 nan 0.000 0.436 174 Y N 1.169 121.469 120.300 0.001 0.000 2.081 174 Y HA -0.369 4.161 4.550 -0.034 0.000 0.280 174 Y C 2.449 178.414 175.900 0.108 0.000 1.163 174 Y CA 2.279 60.419 58.100 0.067 0.000 1.135 174 Y CB -0.332 38.232 38.460 0.173 0.000 0.970 174 Y HN 0.190 nan 8.280 nan 0.000 0.498 175 N N -0.197 118.624 118.700 0.201 0.000 2.149 175 N HA -0.211 4.510 4.740 -0.031 0.000 0.188 175 N C 1.731 177.300 175.510 0.099 0.000 1.019 175 N CA 2.042 55.175 53.050 0.138 0.000 0.857 175 N CB -0.276 38.366 38.487 0.259 0.000 0.997 175 N HN 0.481 nan 8.380 nan 0.000 0.426 176 M N -1.077 118.557 119.600 0.056 0.000 2.229 176 M HA -0.005 4.456 4.480 -0.031 0.000 0.264 176 M C 2.137 178.438 176.300 0.001 0.000 1.063 176 M CA 1.431 56.746 55.300 0.024 0.000 1.114 176 M CB -0.361 32.237 32.600 -0.003 0.000 1.387 176 M HN 0.245 nan 8.290 nan 0.000 0.420 177 G N 0.581 109.347 108.800 -0.056 0.000 2.414 177 G HA2 -0.173 3.769 3.960 -0.031 0.000 0.215 177 G HA3 -0.173 3.769 3.960 -0.031 0.000 0.215 177 G C 1.665 176.491 174.900 -0.123 0.000 1.188 177 G CA 0.636 45.682 45.100 -0.091 0.000 0.783 177 G HN 0.224 nan 8.290 nan 0.000 0.537 178 K N 0.205 120.465 120.400 -0.234 0.000 2.148 178 K HA -0.029 4.272 4.320 -0.031 0.000 0.204 178 K C 2.034 178.549 176.600 -0.141 0.000 1.050 178 K CA 0.693 56.834 56.287 -0.244 0.000 0.942 178 K CB -0.477 31.772 32.500 -0.419 0.000 0.724 178 K HN 0.436 nan 8.250 nan 0.000 0.446 179 H N 0.132 119.137 119.070 -0.109 0.000 2.395 179 H HA 0.050 4.590 4.556 -0.027 0.000 0.299 179 H C 1.875 177.170 175.328 -0.056 0.000 1.070 179 H CA 1.221 57.231 56.048 -0.064 0.000 1.356 179 H CB 0.307 30.043 29.762 -0.044 0.000 1.401 179 H HN 0.169 nan 8.280 nan 0.000 0.524 180 A N 1.054 123.911 122.820 0.060 0.000 1.933 180 A HA -0.141 4.160 4.320 -0.031 0.000 0.218 180 A C 2.430 180.008 177.584 -0.010 0.000 1.175 180 A CA 1.034 53.076 52.037 0.009 0.000 0.628 180 A CB -0.666 18.325 19.000 -0.015 0.000 0.814 180 A HN 0.267 nan 8.150 nan 0.000 0.444 181 L N -0.001 121.203 121.223 -0.032 0.000 2.046 181 L HA -0.122 4.199 4.340 -0.031 0.000 0.208 181 L C 2.455 179.303 176.870 -0.037 0.000 1.077 181 L CA 1.791 56.608 54.840 -0.038 0.000 0.747 181 L CB -0.596 41.423 42.059 -0.066 0.000 0.896 181 L HN 0.181 nan 8.230 nan 0.000 0.432 182 V N -0.064 119.818 119.914 -0.053 0.000 2.282 182 V HA -0.301 3.801 4.120 -0.031 0.000 0.249 182 V C 2.571 178.656 176.094 -0.016 0.000 1.057 182 V CA 1.989 64.260 62.300 -0.047 0.000 1.032 182 V CB -1.692 30.087 31.823 -0.074 0.000 0.645 182 V HN 0.630 nan 8.190 nan 0.000 0.447 183 G N -0.508 108.292 108.800 0.000 0.000 2.408 183 G HA2 -0.219 3.722 3.960 -0.031 0.000 0.217 183 G HA3 -0.219 3.722 3.960 -0.031 0.000 0.217 183 G C 1.557 176.464 174.900 0.012 0.000 1.150 183 G CA 0.990 46.095 45.100 0.008 0.000 0.776 183 G HN 0.439 nan 8.290 nan 0.000 0.542 184 L N 1.305 122.538 121.223 0.017 0.000 2.012 184 L HA -0.049 4.272 4.340 -0.031 0.000 0.210 184 L C 2.886 179.771 176.870 0.025 0.000 1.073 184 L CA 2.725 57.593 54.840 0.046 0.000 0.748 184 L CB -1.197 40.899 42.059 0.061 0.000 0.891 184 L HN 0.206 nan 8.230 nan 0.000 0.431 185 T N -0.242 114.312 114.554 -0.000 0.000 2.624 185 T HA -0.309 4.022 4.350 -0.031 0.000 0.268 185 T C 1.767 176.463 174.700 -0.007 0.000 1.041 185 T CA 2.260 64.351 62.100 -0.015 0.000 1.159 185 T CB -0.372 68.480 68.868 -0.027 0.000 0.863 185 T HN 0.563 nan 8.240 nan 0.000 0.434 186 Q N 0.504 120.303 119.800 -0.001 0.000 2.020 186 Q HA -0.000 4.321 4.340 -0.031 0.000 0.198 186 Q C 2.820 178.827 176.000 0.012 0.000 0.974 186 Q CA 1.349 57.153 55.803 0.002 0.000 0.829 186 Q CB -0.287 28.453 28.738 0.003 0.000 0.894 186 Q HN 0.336 nan 8.270 nan 0.000 0.433 187 S N 0.640 116.354 115.700 0.023 0.000 2.368 187 S HA -0.145 4.306 4.470 -0.031 0.000 0.225 187 S C 2.041 176.670 174.600 0.048 0.000 1.030 187 S CA 1.103 59.325 58.200 0.038 0.000 0.999 187 S CB -0.264 62.965 63.200 0.048 0.000 0.844 187 S HN 0.496 nan 8.310 nan 0.000 0.459 188 A N 1.319 124.166 122.820 0.045 0.000 1.897 188 A HA 0.228 4.529 4.320 -0.031 0.000 0.215 188 A C 2.340 179.940 177.584 0.027 0.000 1.181 188 A CA 1.548 53.608 52.037 0.038 0.000 0.620 188 A CB -1.111 17.899 19.000 0.017 0.000 0.821 188 A HN 0.504 nan 8.150 nan 0.000 0.443 189 A N -0.152 122.672 122.820 0.008 0.000 1.892 189 A HA -0.163 4.139 4.320 -0.031 0.000 0.218 189 A C 2.161 179.752 177.584 0.012 0.000 1.188 189 A CA 1.958 53.994 52.037 -0.002 0.000 0.631 189 A CB -0.773 18.215 19.000 -0.019 0.000 0.822 189 A HN 0.714 nan 8.150 nan 0.000 0.447 190 L N -0.310 120.923 121.223 0.017 0.000 2.012 190 L HA -0.166 4.155 4.340 -0.031 0.000 0.210 190 L C 2.348 179.247 176.870 0.048 0.000 1.073 190 L CA 2.809 57.662 54.840 0.021 0.000 0.748 190 L CB -0.532 41.541 42.059 0.023 0.000 0.891 190 L HN 0.615 nan 8.230 nan 0.000 0.431 191 E N -1.419 118.825 120.200 0.074 0.000 2.112 191 E HA -0.143 4.189 4.350 -0.031 0.000 0.190 191 E C 1.827 178.558 176.600 0.219 0.000 0.979 191 E CA 0.584 57.059 56.400 0.123 0.000 0.814 191 E CB 0.076 29.844 29.700 0.113 0.000 0.762 191 E HN 0.356 nan 8.360 nan 0.000 0.460 192 L N 0.287 121.620 121.223 0.184 0.000 2.529 192 L HA 0.226 4.547 4.340 -0.031 0.000 0.223 192 L C 2.038 179.051 176.870 0.238 0.000 1.113 192 L CA 0.891 55.898 54.840 0.279 0.000 0.861 192 L CB -0.495 41.643 42.059 0.132 0.000 1.012 192 L HN 0.133 nan 8.230 nan 0.000 0.461 193 A N 0.964 123.851 122.820 0.112 0.000 1.917 193 A HA -0.147 4.154 4.320 -0.031 0.000 0.219 193 A C -0.183 177.413 177.584 0.020 0.000 1.182 193 A CA 1.846 53.909 52.037 0.043 0.000 0.633 193 A CB -1.798 17.197 19.000 -0.010 0.000 0.819 193 A HN 0.351 nan 8.150 nan 0.000 0.448 194 P HA -0.032 nan 4.420 nan 0.000 0.242 194 P C 0.029 177.141 177.300 -0.312 0.000 1.197 194 P CA 0.758 63.739 63.100 -0.198 0.000 0.765 194 P CB -0.167 31.342 31.700 -0.319 0.000 0.936 195 Y N -1.609 118.705 120.300 0.022 0.000 2.485 195 Y HA 0.403 4.933 4.550 -0.033 0.000 0.260 195 Y C 1.876 177.800 175.900 0.039 0.000 1.173 195 Y CA 0.278 58.397 58.100 0.031 0.000 1.252 195 Y CB -0.260 38.224 38.460 0.040 0.000 1.123 195 Y HN -0.004 nan 8.280 nan 0.000 0.524 196 G N 0.923 109.803 108.800 0.133 0.000 2.159 196 G HA2 -0.293 3.648 3.960 -0.031 0.000 0.256 196 G HA3 -0.293 3.648 3.960 -0.031 0.000 0.256 196 G C -0.006 174.963 174.900 0.115 0.000 0.977 196 G CA 0.037 45.195 45.100 0.098 0.000 0.652 196 G HN 0.321 nan 8.290 nan 0.000 0.531 197 I N 1.264 121.925 120.570 0.152 0.000 2.304 197 I HA 0.418 4.570 4.170 -0.031 0.000 0.291 197 I C 0.907 177.063 176.117 0.065 0.000 1.018 197 I CA -0.738 60.647 61.300 0.142 0.000 1.260 197 I CB 0.994 39.119 38.000 0.208 0.000 1.390 197 I HN -0.004 nan 8.210 nan 0.000 0.475 198 R N 4.762 125.275 120.500 0.021 0.000 2.457 198 R HA 0.734 5.055 4.340 -0.031 0.000 0.284 198 R C -1.073 175.194 176.300 -0.055 0.000 1.024 198 R CA -0.720 55.365 56.100 -0.025 0.000 1.025 198 R CB 1.938 32.214 30.300 -0.041 0.000 1.063 198 R HN 0.360 nan 8.270 nan 0.000 0.493 199 V N 3.052 122.930 119.914 -0.060 0.000 2.612 199 V HA 0.395 4.496 4.120 -0.031 0.000 0.301 199 V C -0.623 175.433 176.094 -0.062 0.000 1.059 199 V CA -0.904 61.350 62.300 -0.076 0.000 0.886 199 V CB 1.725 33.510 31.823 -0.064 0.000 1.007 199 V HN 0.824 nan 8.190 nan 0.000 0.426 200 N N 1.881 120.541 118.700 -0.067 0.000 2.853 200 N HA 0.773 5.494 4.740 -0.031 0.000 0.258 200 N C -0.442 175.042 175.510 -0.045 0.000 1.444 200 N CA -0.355 52.667 53.050 -0.046 0.000 0.837 200 N CB 2.880 41.343 38.487 -0.040 0.000 1.489 200 N HN 0.841 nan 8.380 nan 0.000 0.529 201 G N -0.596 108.188 108.800 -0.027 0.000 2.642 201 G HA2 0.638 4.579 3.960 -0.031 0.000 0.293 201 G HA3 0.638 4.579 3.960 -0.031 0.000 0.293 201 G C -1.567 173.324 174.900 -0.014 0.000 1.341 201 G CA -0.320 44.762 45.100 -0.030 0.000 0.916 201 G HN 0.256 nan 8.290 nan 0.000 0.474 202 V N 0.048 119.949 119.914 -0.021 0.000 2.638 202 V HA 0.721 4.822 4.120 -0.031 0.000 0.306 202 V C -0.116 175.962 176.094 -0.027 0.000 1.052 202 V CA -0.606 61.687 62.300 -0.013 0.000 0.885 202 V CB 1.734 33.553 31.823 -0.008 0.000 0.999 202 V HN 1.282 nan 8.190 nan 0.000 0.424 203 A N 6.990 129.794 122.820 -0.027 0.000 2.664 203 A HA 0.832 5.134 4.320 -0.031 0.000 0.338 203 A C -2.776 174.787 177.584 -0.036 0.000 1.280 203 A CA -1.570 50.444 52.037 -0.037 0.000 0.809 203 A CB 0.603 19.578 19.000 -0.040 0.000 1.114 203 A HN 0.578 nan 8.150 nan 0.000 0.479 204 P HA 0.321 nan 4.420 nan 0.000 0.273 204 P C 0.962 178.226 177.300 -0.060 0.000 1.250 204 P CA 0.319 63.386 63.100 -0.054 0.000 0.793 204 P CB 1.126 32.783 31.700 -0.072 0.000 1.011 205 G N -0.618 108.144 108.800 -0.064 0.000 2.508 205 G HA2 0.211 4.152 3.960 -0.031 0.000 0.217 205 G HA3 0.211 4.152 3.960 -0.031 0.000 0.217 205 G C -0.506 174.312 174.900 -0.137 0.000 2.004 205 G CA 0.132 45.194 45.100 -0.064 0.000 0.750 205 G HN 0.523 nan 8.290 nan 0.000 0.730 206 V N 1.357 121.203 119.914 -0.115 0.000 2.357 206 V HA 0.662 4.763 4.120 -0.031 0.000 0.284 206 V C 0.009 176.027 176.094 -0.126 0.000 1.018 206 V CA -0.068 62.121 62.300 -0.185 0.000 0.841 206 V CB 0.968 32.701 31.823 -0.151 0.000 0.991 206 V HN 0.519 nan 8.190 nan 0.000 0.437 207 S N 5.838 121.445 115.700 -0.155 0.000 2.816 207 S HA 0.618 5.069 4.470 -0.031 0.000 0.253 207 S C -0.378 174.150 174.600 -0.120 0.000 1.055 207 S CA -0.666 57.468 58.200 -0.111 0.000 1.032 207 S CB 0.634 63.773 63.200 -0.102 0.000 1.270 207 S HN 0.585 nan 8.310 nan 0.000 0.587 208 L N 2.290 123.454 121.223 -0.099 0.000 2.615 208 L HA 0.156 4.477 4.340 -0.031 0.000 0.284 208 L C -0.110 176.686 176.870 -0.123 0.000 1.237 208 L CA 0.964 55.752 54.840 -0.087 0.000 0.905 208 L CB -1.002 41.017 42.059 -0.068 0.000 1.149 208 L HN 0.470 nan 8.230 nan 0.000 0.499 209 L N 5.733 126.896 121.223 -0.099 0.000 2.416 209 L HA 0.500 4.821 4.340 -0.031 0.000 0.262 209 L C -1.777 175.050 176.870 -0.071 0.000 1.093 209 L CA -1.770 53.002 54.840 -0.114 0.000 0.801 209 L CB 0.864 42.876 42.059 -0.079 0.000 1.191 209 L HN 0.553 nan 8.230 nan 0.000 0.459 210 P HA 0.011 nan 4.420 nan 0.000 0.278 210 P C 0.561 177.868 177.300 0.012 0.000 1.238 210 P CA -0.358 62.737 63.100 -0.008 0.000 0.794 210 P CB 1.485 33.206 31.700 0.036 0.000 0.955 211 V N 0.894 120.818 119.914 0.017 0.000 2.667 211 V HA -0.081 4.020 4.120 -0.031 0.000 0.252 211 V C 1.811 177.921 176.094 0.026 0.000 1.065 211 V CA 1.940 64.250 62.300 0.017 0.000 1.083 211 V CB -1.466 30.366 31.823 0.014 0.000 0.692 211 V HN 0.538 nan 8.190 nan 0.000 0.468 212 A N -0.119 122.723 122.820 0.036 0.000 2.235 212 A HA 0.351 4.652 4.320 -0.031 0.000 0.208 212 A C 1.238 178.853 177.584 0.052 0.000 1.172 212 A CA 0.507 52.569 52.037 0.042 0.000 0.786 212 A CB -0.531 18.497 19.000 0.047 0.000 0.804 212 A HN 0.703 nan 8.150 nan 0.000 0.479 213 M N 0.210 119.842 119.600 0.054 0.000 2.255 213 M HA 0.463 4.924 4.480 -0.031 0.000 0.336 213 M C 0.682 177.017 176.300 0.059 0.000 1.135 213 M CA -0.079 55.261 55.300 0.068 0.000 1.145 213 M CB 0.841 33.482 32.600 0.069 0.000 1.473 213 M HN 0.265 nan 8.290 nan 0.000 0.462 214 G N 1.747 110.587 108.800 0.067 0.000 2.483 214 G HA2 0.098 4.039 3.960 -0.031 0.000 0.248 214 G HA3 0.098 4.039 3.960 -0.031 0.000 0.248 214 G C 0.225 175.160 174.900 0.058 0.000 1.248 214 G CA -0.380 44.754 45.100 0.056 0.000 0.838 214 G HN 0.930 nan 8.290 nan 0.000 0.566 215 E N 0.716 120.943 120.200 0.044 0.000 2.153 215 E HA -0.103 4.228 4.350 -0.031 0.000 0.194 215 E C 2.216 178.846 176.600 0.049 0.000 0.988 215 E CA 1.362 57.788 56.400 0.043 0.000 0.811 215 E CB 0.057 29.776 29.700 0.031 0.000 0.746 215 E HN 0.723 nan 8.360 nan 0.000 0.466 216 E N -0.285 119.942 120.200 0.045 0.000 2.110 216 E HA -0.175 4.156 4.350 -0.031 0.000 0.193 216 E C 1.732 178.366 176.600 0.057 0.000 0.988 216 E CA 1.241 57.666 56.400 0.041 0.000 0.804 216 E CB 0.011 29.730 29.700 0.031 0.000 0.745 216 E HN 0.142 nan 8.360 nan 0.000 0.458 217 E N 0.243 120.493 120.200 0.082 0.000 2.230 217 E HA -0.038 4.293 4.350 -0.031 0.000 0.192 217 E C 1.472 178.199 176.600 0.211 0.000 0.987 217 E CA 0.665 57.141 56.400 0.127 0.000 0.841 217 E CB 0.198 29.986 29.700 0.147 0.000 0.783 217 E HN 0.083 nan 8.360 nan 0.000 0.481 218 K N 0.389 120.888 120.400 0.164 0.000 2.025 218 K HA -0.119 4.182 4.320 -0.031 0.000 0.207 218 K C 1.428 178.126 176.600 0.163 0.000 1.049 218 K CA 1.419 57.807 56.287 0.170 0.000 0.933 218 K CB -0.026 32.527 32.500 0.089 0.000 0.714 218 K HN 0.054 nan 8.250 nan 0.000 0.438 219 D N 0.803 121.264 120.400 0.100 0.000 2.178 219 D HA -0.125 4.496 4.640 -0.031 0.000 0.201 219 D C 1.697 178.035 176.300 0.062 0.000 0.980 219 D CA 0.998 55.040 54.000 0.070 0.000 0.842 219 D CB 0.056 40.880 40.800 0.041 0.000 0.948 219 D HN 0.088 nan 8.370 nan 0.000 0.472 220 K N -0.383 120.046 120.400 0.047 0.000 2.057 220 K HA -0.145 4.156 4.320 -0.031 0.000 0.207 220 K C 2.215 178.759 176.600 -0.093 0.000 1.049 220 K CA 0.729 56.987 56.287 -0.048 0.000 0.931 220 K CB -0.357 32.077 32.500 -0.110 0.000 0.714 220 K HN 0.323 nan 8.250 nan 0.000 0.440 221 W N 1.397 122.693 121.300 -0.007 0.000 2.381 221 W HA -0.056 4.586 4.660 -0.030 0.000 0.301 221 W C 2.482 178.990 176.519 -0.019 0.000 1.205 221 W CA 0.735 58.071 57.345 -0.014 0.000 1.285 221 W CB -0.131 29.318 29.460 -0.019 0.000 1.133 221 W HN 0.061 nan 8.180 nan 0.000 0.521 222 R N 0.076 120.707 120.500 0.219 0.000 2.083 222 R HA -0.144 4.177 4.340 -0.031 0.000 0.237 222 R C 2.043 178.384 176.300 0.068 0.000 1.137 222 R CA 1.256 57.427 56.100 0.119 0.000 0.951 222 R CB -0.422 29.927 30.300 0.081 0.000 0.851 222 R HN -0.062 nan 8.270 nan 0.000 0.434 223 R N 1.189 121.712 120.500 0.038 0.000 2.341 223 R HA -0.065 4.257 4.340 -0.031 0.000 0.213 223 R C 1.487 177.781 176.300 -0.010 0.000 1.082 223 R CA 1.016 57.119 56.100 0.005 0.000 1.017 223 R CB -0.277 30.015 30.300 -0.013 0.000 0.860 223 R HN 0.323 nan 8.270 nan 0.000 0.473 224 K N 0.057 120.456 120.400 -0.000 0.000 2.365 224 K HA 0.102 4.403 4.320 -0.031 0.000 0.197 224 K C 0.234 176.842 176.600 0.013 0.000 1.042 224 K CA 0.184 56.462 56.287 -0.014 0.000 0.987 224 K CB 0.467 32.958 32.500 -0.015 0.000 0.779 224 K HN -0.114 nan 8.250 nan 0.000 0.484 225 V N 3.514 123.450 119.914 0.038 0.000 2.439 225 V HA 0.029 4.131 4.120 -0.031 0.000 0.271 225 V C -1.699 174.399 176.094 0.007 0.000 1.040 225 V CA -1.124 61.195 62.300 0.031 0.000 1.002 225 V CB 0.920 32.768 31.823 0.041 0.000 1.000 225 V HN 0.022 nan 8.190 nan 0.000 0.477 226 P HA -0.125 nan 4.420 nan 0.000 0.215 226 P C 0.615 177.911 177.300 -0.007 0.000 1.157 226 P CA 0.737 63.831 63.100 -0.011 0.000 0.874 226 P CB 0.184 31.875 31.700 -0.015 0.000 0.790 227 L N -0.512 120.708 121.223 -0.004 0.000 2.387 227 L HA 0.444 4.765 4.340 -0.031 0.000 0.267 227 L C 1.122 177.990 176.870 -0.002 0.000 1.197 227 L CA 0.513 55.350 54.840 -0.005 0.000 1.070 227 L CB -1.104 40.951 42.059 -0.008 0.000 1.349 227 L HN 0.293 nan 8.230 nan 0.000 0.422 228 G N 2.187 110.986 108.800 -0.002 0.000 2.213 228 G HA2 -0.243 3.698 3.960 -0.031 0.000 0.226 228 G HA3 -0.243 3.698 3.960 -0.031 0.000 0.226 228 G C 0.549 175.452 174.900 0.004 0.000 0.992 228 G CA -0.153 44.947 45.100 0.000 0.000 0.632 228 G HN 0.468 nan 8.290 nan 0.000 0.511 229 R N -0.450 120.055 120.500 0.007 0.000 3.333 229 R HA -0.201 4.120 4.340 -0.031 0.000 0.256 229 R C 0.609 176.922 176.300 0.021 0.000 1.010 229 R CA 1.978 58.087 56.100 0.014 0.000 0.680 229 R CB -2.157 28.147 30.300 0.008 0.000 1.102 229 R HN 1.320 nan 8.270 nan 0.000 0.440 230 R N -0.642 119.871 120.500 0.022 0.000 2.710 230 R HA 0.310 4.631 4.340 -0.031 0.000 0.270 230 R C -0.349 175.962 176.300 0.018 0.000 1.021 230 R CA -1.052 55.061 56.100 0.021 0.000 0.889 230 R CB 1.565 31.871 30.300 0.011 0.000 1.243 230 R HN 0.051 nan 8.270 nan 0.000 0.464 231 E N 2.167 122.374 120.200 0.012 0.000 2.374 231 E HA 0.341 4.673 4.350 -0.031 0.000 0.260 231 E C -0.526 176.064 176.600 -0.018 0.000 1.101 231 E CA -0.353 56.042 56.400 -0.008 0.000 0.907 231 E CB 1.100 30.784 29.700 -0.027 0.000 1.014 231 E HN 0.656 nan 8.360 nan 0.000 0.427 232 A N 2.134 124.937 122.820 -0.030 0.000 2.462 232 A HA 0.253 4.554 4.320 -0.031 0.000 0.243 232 A C 0.551 178.117 177.584 -0.031 0.000 1.076 232 A CA 0.113 52.133 52.037 -0.029 0.000 0.773 232 A CB -0.054 18.925 19.000 -0.035 0.000 1.010 232 A HN 0.748 nan 8.150 nan 0.000 0.493 233 S N 1.488 117.174 115.700 -0.023 0.000 2.593 233 S HA 0.421 4.872 4.470 -0.031 0.000 0.269 233 S C 1.243 175.829 174.600 -0.024 0.000 1.334 233 S CA -0.103 58.084 58.200 -0.021 0.000 1.015 233 S CB 1.123 64.315 63.200 -0.014 0.000 0.912 233 S HN 1.638 nan 8.310 nan 0.000 0.541 234 A N 0.958 123.764 122.820 -0.023 0.000 1.972 234 A HA -0.092 4.209 4.320 -0.031 0.000 0.219 234 A C 2.127 179.703 177.584 -0.014 0.000 1.169 234 A CA 1.666 53.690 52.037 -0.022 0.000 0.635 234 A CB -1.097 17.891 19.000 -0.019 0.000 0.810 234 A HN 1.028 nan 8.150 nan 0.000 0.446 235 E N -0.256 119.938 120.200 -0.010 0.000 2.077 235 E HA -0.253 4.078 4.350 -0.031 0.000 0.193 235 E C 2.116 178.714 176.600 -0.004 0.000 0.989 235 E CA 1.334 57.732 56.400 -0.004 0.000 0.800 235 E CB -0.192 29.507 29.700 -0.001 0.000 0.746 235 E HN 0.754 nan 8.360 nan 0.000 0.452 236 Q N -0.064 119.730 119.800 -0.010 0.000 2.135 236 Q HA -0.183 4.138 4.340 -0.031 0.000 0.204 236 Q C 2.226 178.219 176.000 -0.012 0.000 0.981 236 Q CA 1.310 57.106 55.803 -0.012 0.000 0.856 236 Q CB -0.018 28.710 28.738 -0.017 0.000 0.902 236 Q HN 0.426 nan 8.270 nan 0.000 0.425 237 I N 0.384 120.945 120.570 -0.015 0.000 2.202 237 I HA -0.185 3.966 4.170 -0.031 0.000 0.242 237 I C 2.370 178.484 176.117 -0.005 0.000 1.091 237 I CA 1.210 62.501 61.300 -0.014 0.000 1.368 237 I CB -1.611 36.375 38.000 -0.024 0.000 1.058 237 I HN 0.098 nan 8.210 nan 0.000 0.410 238 A N 0.777 123.594 122.820 -0.004 0.000 1.940 238 A HA -0.228 4.073 4.320 -0.031 0.000 0.219 238 A C 2.014 179.607 177.584 0.015 0.000 1.176 238 A CA 1.858 53.895 52.037 0.001 0.000 0.631 238 A CB -0.648 18.352 19.000 0.000 0.000 0.814 238 A HN 0.373 nan 8.150 nan 0.000 0.446 239 D N 0.128 120.539 120.400 0.018 0.000 2.116 239 D HA -0.172 4.450 4.640 -0.031 0.000 0.193 239 D C 2.228 178.569 176.300 0.068 0.000 0.998 239 D CA 1.783 55.803 54.000 0.034 0.000 0.836 239 D CB -0.351 40.458 40.800 0.015 0.000 0.951 239 D HN 0.455 nan 8.370 nan 0.000 0.449 240 A N 0.579 123.432 122.820 0.055 0.000 1.930 240 A HA -0.099 4.202 4.320 -0.031 0.000 0.217 240 A C 2.584 180.248 177.584 0.133 0.000 1.175 240 A CA 1.047 53.144 52.037 0.101 0.000 0.627 240 A CB -0.598 18.432 19.000 0.051 0.000 0.815 240 A HN 0.145 nan 8.150 nan 0.000 0.443 241 V N 0.762 120.710 119.914 0.057 0.000 2.255 241 V HA -0.285 3.817 4.120 -0.031 0.000 0.247 241 V C 2.441 178.540 176.094 0.010 0.000 1.051 241 V CA 1.880 64.189 62.300 0.015 0.000 1.018 241 V CB -0.759 31.050 31.823 -0.022 0.000 0.641 241 V HN 0.521 nan 8.190 nan 0.000 0.445 242 I N -0.250 120.338 120.570 0.029 0.000 2.208 242 I HA -0.276 3.875 4.170 -0.031 0.000 0.245 242 I C 2.437 178.597 176.117 0.071 0.000 1.097 242 I CA 2.148 63.466 61.300 0.030 0.000 1.363 242 I CB -1.013 37.019 38.000 0.052 0.000 1.051 242 I HN 0.422 nan 8.210 nan 0.000 0.413 243 F N 1.929 121.874 119.950 -0.008 0.000 2.095 243 F HA -0.222 4.301 4.527 -0.007 0.000 0.298 243 F C 2.337 178.138 175.800 0.003 0.000 1.104 243 F CA 1.682 59.683 58.000 0.002 0.000 1.232 243 F CB -0.522 38.479 39.000 0.001 0.000 0.987 243 F HN -0.086 nan 8.300 nan 0.000 0.475 244 L N 0.160 121.273 121.223 -0.183 0.000 2.141 244 L HA -0.152 4.169 4.340 -0.031 0.000 0.209 244 L C 2.563 179.294 176.870 -0.231 0.000 1.094 244 L CA 1.216 55.883 54.840 -0.289 0.000 0.763 244 L CB -0.780 41.230 42.059 -0.082 0.000 0.908 244 L HN 0.322 nan 8.230 nan 0.000 0.437 245 V N -3.180 116.647 119.914 -0.146 0.000 2.871 245 V HA 0.000 4.102 4.120 -0.031 0.000 0.256 245 V C 1.574 177.634 176.094 -0.057 0.000 1.082 245 V CA 0.477 62.719 62.300 -0.097 0.000 1.105 245 V CB -0.633 31.120 31.823 -0.116 0.000 0.713 245 V HN 0.430 nan 8.190 nan 0.000 0.473 246 S N 0.909 116.551 115.700 -0.097 0.000 2.596 246 S HA 0.409 4.861 4.470 -0.031 0.000 0.260 246 S C 1.443 175.995 174.600 -0.080 0.000 1.336 246 S CA 0.233 58.401 58.200 -0.053 0.000 0.993 246 S CB 0.824 64.005 63.200 -0.032 0.000 0.923 246 S HN 0.749 nan 8.310 nan 0.000 0.567 247 G N 0.241 109.025 108.800 -0.027 0.000 2.598 247 G HA2 -0.022 3.919 3.960 -0.031 0.000 0.215 247 G HA3 -0.022 3.919 3.960 -0.031 0.000 0.215 247 G C 1.173 176.054 174.900 -0.030 0.000 1.131 247 G CA 0.404 45.491 45.100 -0.021 0.000 0.785 247 G HN 0.700 nan 8.290 nan 0.000 0.539 248 S N 0.233 115.904 115.700 -0.049 0.000 2.522 248 S HA 0.218 4.669 4.470 -0.031 0.000 0.227 248 S C 1.974 176.503 174.600 -0.117 0.000 0.986 248 S CA 0.570 58.764 58.200 -0.009 0.000 0.929 248 S CB 0.216 63.494 63.200 0.129 0.000 0.769 248 S HN 0.498 nan 8.310 nan 0.000 0.529 249 A N 0.525 123.152 122.820 -0.321 0.000 2.545 249 A HA 0.352 4.653 4.320 -0.031 0.000 0.277 249 A C 1.413 178.918 177.584 -0.131 0.000 1.301 249 A CA -0.288 51.527 52.037 -0.369 0.000 0.935 249 A CB -0.122 18.452 19.000 -0.711 0.000 1.093 249 A HN 0.294 nan 8.150 nan 0.000 0.519 250 Q N -1.310 118.467 119.800 -0.038 0.000 2.364 250 Q HA -0.094 4.227 4.340 -0.031 0.000 0.207 250 Q C 0.955 177.012 176.000 0.094 0.000 0.970 250 Q CA 1.490 57.304 55.803 0.018 0.000 0.888 250 Q CB -0.384 28.375 28.738 0.035 0.000 0.951 250 Q HN 0.707 nan 8.270 nan 0.000 0.469 251 Y N -0.675 119.608 120.300 -0.028 0.000 2.458 251 Y HA 0.334 4.861 4.550 -0.038 0.000 0.256 251 Y C -0.400 175.495 175.900 -0.008 0.000 1.159 251 Y CA -0.499 57.595 58.100 -0.009 0.000 1.261 251 Y CB 0.643 39.105 38.460 0.004 0.000 1.119 251 Y HN -0.049 nan 8.280 nan 0.000 0.524 252 I N 0.940 121.514 120.570 0.008 0.000 2.337 252 I HA 0.224 4.375 4.170 -0.031 0.000 0.291 252 I C 0.166 176.234 176.117 -0.080 0.000 1.046 252 I CA 0.149 61.432 61.300 -0.029 0.000 1.324 252 I CB 0.940 38.936 38.000 -0.006 0.000 1.409 252 I HN -0.077 nan 8.210 nan 0.000 0.494 253 T N 3.573 118.069 114.554 -0.097 0.000 2.932 253 T HA 0.536 4.867 4.350 -0.031 0.000 0.318 253 T C 0.326 174.989 174.700 -0.062 0.000 1.265 253 T CA 0.279 62.330 62.100 -0.080 0.000 1.036 253 T CB 1.483 70.297 68.868 -0.090 0.000 1.209 253 T HN 0.923 nan 8.240 nan 0.000 0.484 254 G N 2.180 110.955 108.800 -0.043 0.000 2.143 254 G HA2 -0.194 3.747 3.960 -0.031 0.000 0.249 254 G HA3 -0.194 3.747 3.960 -0.031 0.000 0.249 254 G C 0.092 174.981 174.900 -0.018 0.000 0.981 254 G CA 0.388 45.471 45.100 -0.029 0.000 0.665 254 G HN 0.979 nan 8.290 nan 0.000 0.528 255 S N -0.467 115.225 115.700 -0.013 0.000 2.509 255 S HA 0.802 5.253 4.470 -0.031 0.000 0.297 255 S C -0.214 174.390 174.600 0.006 0.000 1.118 255 S CA -0.413 57.791 58.200 0.006 0.000 1.074 255 S CB 1.818 65.036 63.200 0.029 0.000 1.038 255 S HN 0.395 nan 8.310 nan 0.000 0.498 256 I N 2.509 123.083 120.570 0.007 0.000 2.466 256 I HA 0.432 4.583 4.170 -0.031 0.000 0.289 256 I C -0.851 175.272 176.117 0.010 0.000 1.026 256 I CA -0.160 61.140 61.300 -0.000 0.000 1.078 256 I CB 1.508 39.495 38.000 -0.020 0.000 1.249 256 I HN 0.516 nan 8.210 nan 0.000 0.429 257 I N 6.289 126.870 120.570 0.019 0.000 2.330 257 I HA 0.330 4.482 4.170 -0.031 0.000 0.289 257 I C 0.011 176.128 176.117 0.001 0.000 1.001 257 I CA -0.799 60.513 61.300 0.021 0.000 1.193 257 I CB 0.829 38.860 38.000 0.050 0.000 1.345 257 I HN 0.431 nan 8.210 nan 0.000 0.461 258 K N 5.106 125.502 120.400 -0.007 0.000 2.270 258 K HA 0.429 4.730 4.320 -0.031 0.000 0.276 258 K C -0.626 175.963 176.600 -0.017 0.000 1.023 258 K CA -0.347 55.931 56.287 -0.015 0.000 0.955 258 K CB 1.556 34.048 32.500 -0.013 0.000 0.975 258 K HN 0.337 nan 8.250 nan 0.000 0.471 259 V N 3.594 123.496 119.914 -0.021 0.000 2.462 259 V HA 0.035 4.136 4.120 -0.031 0.000 0.257 259 V C -0.483 175.596 176.094 -0.024 0.000 0.944 259 V CA -0.514 61.772 62.300 -0.023 0.000 0.903 259 V CB 0.493 32.302 31.823 -0.023 0.000 1.128 259 V HN 0.936 nan 8.190 nan 0.000 0.486 260 D N 1.265 121.655 120.400 -0.018 0.000 2.539 260 D HA 0.153 4.774 4.640 -0.031 0.000 0.232 260 D C 1.359 177.657 176.300 -0.003 0.000 1.256 260 D CA 0.414 54.407 54.000 -0.012 0.000 0.810 260 D CB 0.733 41.529 40.800 -0.006 0.000 1.090 260 D HN 0.629 nan 8.370 nan 0.000 0.519 261 G N 0.596 109.391 108.800 -0.008 0.000 2.258 261 G HA2 -0.100 3.841 3.960 -0.031 0.000 0.274 261 G HA3 -0.100 3.841 3.960 -0.031 0.000 0.274 261 G C 1.270 176.169 174.900 -0.001 0.000 1.021 261 G CA 0.848 45.945 45.100 -0.005 0.000 0.798 261 G HN 1.466 nan 8.290 nan 0.000 0.507 262 G N -1.916 106.883 108.800 -0.001 0.000 2.176 262 G HA2 -0.152 3.789 3.960 -0.031 0.000 0.253 262 G HA3 -0.152 3.789 3.960 -0.031 0.000 0.253 262 G C 1.157 176.060 174.900 0.006 0.000 0.979 262 G CA 1.055 46.155 45.100 -0.000 0.000 0.641 262 G HN 1.611 nan 8.290 nan 0.000 0.530 263 L N 2.136 123.370 121.223 0.019 0.000 2.046 263 L HA 0.053 4.375 4.340 -0.031 0.000 0.208 263 L C 2.852 179.746 176.870 0.040 0.000 1.077 263 L CA 3.378 58.242 54.840 0.040 0.000 0.747 263 L CB -0.623 41.478 42.059 0.071 0.000 0.896 263 L HN 0.770 nan 8.230 nan 0.000 0.432 264 S N -1.285 114.435 115.700 0.034 0.000 2.515 264 S HA -0.073 4.378 4.470 -0.031 0.000 0.231 264 S C 1.710 176.328 174.600 0.030 0.000 0.987 264 S CA 0.988 59.210 58.200 0.037 0.000 0.936 264 S CB -0.831 62.386 63.200 0.030 0.000 0.766 264 S HN 0.531 nan 8.310 nan 0.000 0.528 265 L N 1.331 122.564 121.223 0.017 0.000 2.591 265 L HA 0.264 4.585 4.340 -0.031 0.000 0.228 265 L C -0.047 176.822 176.870 -0.002 0.000 1.133 265 L CA -0.192 54.656 54.840 0.014 0.000 0.880 265 L CB -0.288 41.776 42.059 0.007 0.000 1.033 265 L HN 0.136 nan 8.230 nan 0.000 0.450 266 V N 0.541 120.441 119.914 -0.022 0.000 2.432 266 V HA 0.097 4.198 4.120 -0.031 0.000 0.271 266 V C 0.237 176.292 176.094 -0.065 0.000 1.046 266 V CA -0.887 61.355 62.300 -0.096 0.000 0.945 266 V CB 0.144 31.906 31.823 -0.102 0.000 0.992 266 V HN 0.362 nan 8.190 nan 0.000 0.471 267 H N 3.507 122.581 119.070 0.007 0.000 2.671 267 H HA 0.693 5.230 4.556 -0.031 0.000 0.372 267 H C 0.421 175.746 175.328 -0.004 0.000 1.227 267 H CA 0.028 56.079 56.048 0.005 0.000 1.426 267 H CB 0.357 30.121 29.762 0.004 0.000 1.480 267 H HN 0.767 nan 8.280 nan 0.000 0.611 268 A N 0.000 122.973 122.820 0.255 0.000 2.254 268 A HA 0.000 4.301 4.320 -0.031 0.000 0.244 268 A CA 0.000 52.126 52.037 0.148 0.000 0.836 268 A CB 0.000 19.055 19.000 0.092 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486