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 3mcv_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 AMVDQPCMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.540 176.600 -0.099 0.000 1.382 2 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 2 E CB 0.000 29.679 29.700 -0.036 0.000 0.812 3 A N 4.247 126.991 122.820 -0.126 0.000 2.388 3 A HA 0.602 25.178 4.320 33.760 0.000 0.257 3 A C -2.256 175.189 177.584 -0.231 0.000 1.095 3 A CA -0.965 50.950 52.037 -0.203 0.000 0.791 3 A CB 0.196 19.065 19.000 -0.219 0.000 1.029 3 A HN 0.374 nan 8.150 nan 0.000 0.489 4 P HA 0.453 nan 4.420 nan 0.000 0.274 4 P C -0.610 176.577 177.300 -0.188 0.000 1.256 4 P CA -0.087 62.839 63.100 -0.289 0.000 0.795 4 P CB 1.108 32.520 31.700 -0.480 0.000 1.038 5 A N -0.014 122.806 122.820 0.001 0.000 2.414 5 A HA 0.753 25.329 4.320 33.760 0.000 0.306 5 A C -1.066 176.628 177.584 0.182 0.000 1.054 5 A CA -0.629 51.424 52.037 0.026 0.000 0.724 5 A CB 1.496 20.481 19.000 -0.026 0.000 1.267 5 A HN 0.609 nan 8.150 nan 0.000 0.418 6 A N 1.046 123.951 122.820 0.141 0.000 2.414 6 A HA 0.705 25.281 4.320 33.760 0.000 0.306 6 A C -1.040 176.598 177.584 0.091 0.000 1.054 6 A CA -0.468 51.612 52.037 0.071 0.000 0.724 6 A CB 1.436 20.364 19.000 -0.119 0.000 1.267 6 A HN 1.209 nan 8.150 nan 0.000 0.418 7 V N 2.255 122.218 119.914 0.083 0.000 2.394 7 V HA 0.460 24.836 4.120 33.760 0.000 0.282 7 V C -0.395 175.720 176.094 0.034 0.000 1.031 7 V CA -0.351 62.002 62.300 0.089 0.000 0.881 7 V CB 1.388 33.270 31.823 0.099 0.000 0.982 7 V HN 0.630 nan 8.190 nan 0.000 0.451 8 V N 4.319 124.270 119.914 0.062 0.000 2.378 8 V HA 0.415 24.791 4.120 33.760 0.000 0.288 8 V C 0.419 176.577 176.094 0.107 0.000 1.016 8 V CA -0.597 61.730 62.300 0.044 0.000 0.840 8 V CB 1.951 33.794 31.823 0.033 0.000 0.994 8 V HN 0.997 nan 8.190 nan 0.000 0.431 9 T N 0.853 115.449 114.554 0.070 0.000 2.910 9 T HA 0.520 25.126 4.350 33.760 0.000 0.293 9 T C 1.039 175.890 174.700 0.251 0.000 1.015 9 T CA 0.352 62.536 62.100 0.139 0.000 1.094 9 T CB 1.317 70.121 68.868 -0.106 0.000 0.968 9 T HN 1.942 nan 8.240 nan 0.000 0.521 10 G N 1.175 110.271 108.800 0.495 0.000 2.366 10 G HA2 -0.021 24.195 3.960 33.760 0.000 0.299 10 G HA3 -0.021 24.195 3.960 33.760 0.000 0.299 10 G C 0.632 175.626 174.900 0.157 0.000 1.020 10 G CA 0.019 45.278 45.100 0.265 0.000 1.026 10 G HN 1.564 nan 8.290 nan 0.000 0.512 11 A N -0.906 122.006 122.820 0.153 0.000 2.345 11 A HA 0.729 25.305 4.320 33.760 0.000 0.225 11 A C 2.291 179.911 177.584 0.060 0.000 1.243 11 A CA 1.209 53.303 52.037 0.095 0.000 0.875 11 A CB -0.059 19.001 19.000 0.100 0.000 0.929 11 A HN 1.711 nan 8.150 nan 0.000 0.502 12 A N 0.112 122.967 122.820 0.058 0.000 1.969 12 A HA 0.115 24.691 4.320 33.760 0.000 0.218 12 A C 1.098 178.679 177.584 -0.005 0.000 1.169 12 A CA 1.077 53.117 52.037 0.005 0.000 0.635 12 A CB 0.046 19.034 19.000 -0.020 0.000 0.810 12 A HN 0.461 nan 8.150 nan 0.000 0.445 13 K N -2.815 117.593 120.400 0.013 0.000 2.469 13 K HA 0.581 25.157 4.320 33.760 0.000 0.268 13 K C -0.124 176.480 176.600 0.007 0.000 1.027 13 K CA -1.069 55.221 56.287 0.005 0.000 0.893 13 K CB 1.783 34.288 32.500 0.007 0.000 1.460 13 K HN 0.220 nan 8.250 nan 0.000 0.449 14 R N -0.381 120.118 120.500 -0.001 0.000 3.815 14 R HA -0.301 24.295 4.340 33.760 0.000 0.470 14 R C 1.526 177.821 176.300 -0.009 0.000 0.241 14 R CA 1.543 57.639 56.100 -0.007 0.000 1.481 14 R CB -1.519 28.777 30.300 -0.007 0.000 0.988 14 R HN 0.651 nan 8.270 nan 0.000 0.570 15 I N 0.483 121.044 120.570 -0.015 0.000 2.226 15 I HA -0.182 24.244 4.170 33.760 0.000 0.245 15 I C 2.514 178.627 176.117 -0.007 0.000 1.100 15 I CA 1.808 63.097 61.300 -0.018 0.000 1.374 15 I CB -0.634 37.346 38.000 -0.032 0.000 1.057 15 I HN 0.766 nan 8.210 nan 0.000 0.413 16 G N 0.770 109.574 108.800 0.007 0.000 2.440 16 G HA2 -0.306 23.910 3.960 33.760 0.000 0.218 16 G HA3 -0.306 23.910 3.960 33.760 0.000 0.218 16 G C 1.756 176.667 174.900 0.018 0.000 1.154 16 G CA 0.924 46.037 45.100 0.021 0.000 0.767 16 G HN 0.315 nan 8.290 nan 0.000 0.552 17 R N 0.610 121.118 120.500 0.014 0.000 2.081 17 R HA 0.071 24.667 4.340 33.760 0.000 0.235 17 R C 2.813 179.113 176.300 0.000 0.000 1.131 17 R CA 1.573 57.676 56.100 0.006 0.000 0.960 17 R CB -0.470 29.829 30.300 -0.002 0.000 0.856 17 R HN 0.255 nan 8.270 nan 0.000 0.436 18 A N 1.092 123.911 122.820 -0.003 0.000 1.940 18 A HA -0.138 24.438 4.320 33.760 0.000 0.219 18 A C 2.160 179.742 177.584 -0.003 0.000 1.176 18 A CA 1.543 53.578 52.037 -0.003 0.000 0.631 18 A CB -0.502 18.493 19.000 -0.008 0.000 0.814 18 A HN 0.401 nan 8.150 nan 0.000 0.446 19 I N -0.341 120.224 120.570 -0.009 0.000 2.202 19 I HA -0.261 24.165 4.170 33.760 0.000 0.242 19 I C 2.999 179.104 176.117 -0.019 0.000 1.091 19 I CA 1.028 62.316 61.300 -0.021 0.000 1.368 19 I CB -0.413 37.568 38.000 -0.031 0.000 1.058 19 I HN 0.346 nan 8.210 nan 0.000 0.410 20 A N 0.524 123.342 122.820 -0.003 0.000 1.883 20 A HA -0.179 24.397 4.320 33.760 0.000 0.217 20 A C 2.453 180.061 177.584 0.040 0.000 1.186 20 A CA 2.020 54.066 52.037 0.015 0.000 0.624 20 A CB -1.066 17.949 19.000 0.025 0.000 0.822 20 A HN 0.247 nan 8.150 nan 0.000 0.444 21 V N -0.051 119.878 119.914 0.025 0.000 2.295 21 V HA -0.270 24.106 4.120 33.760 0.000 0.246 21 V C 2.553 178.694 176.094 0.078 0.000 1.049 21 V CA 2.462 64.786 62.300 0.040 0.000 1.024 21 V CB -0.616 31.215 31.823 0.013 0.000 0.648 21 V HN 0.664 nan 8.190 nan 0.000 0.447 22 K N -0.378 120.049 120.400 0.045 0.000 2.097 22 K HA -0.097 24.479 4.320 33.760 0.000 0.205 22 K C 2.123 178.757 176.600 0.056 0.000 1.050 22 K CA 1.217 57.531 56.287 0.045 0.000 0.938 22 K CB -0.167 32.346 32.500 0.021 0.000 0.718 22 K HN 0.366 nan 8.250 nan 0.000 0.442 23 L N 0.086 121.322 121.223 0.021 0.000 2.046 23 L HA -0.236 24.360 4.340 33.760 0.000 0.208 23 L C 2.759 179.730 176.870 0.169 0.000 1.077 23 L CA 1.384 56.224 54.840 0.000 0.000 0.747 23 L CB -0.650 41.286 42.059 -0.204 0.000 0.896 23 L HN 0.421 nan 8.230 nan 0.000 0.432 24 H N 0.409 119.512 119.070 0.055 0.000 2.353 24 H HA -0.166 24.645 4.556 33.758 0.000 0.300 24 H C 2.148 177.506 175.328 0.050 0.000 1.090 24 H CA 1.790 57.870 56.048 0.054 0.000 1.327 24 H CB 0.205 29.981 29.762 0.023 0.000 1.383 24 H HN 0.442 nan 8.280 nan 0.000 0.508 25 Q N -0.459 119.429 119.800 0.146 0.000 2.226 25 Q HA -0.088 24.508 4.340 33.760 0.000 0.204 25 Q C 1.916 177.933 176.000 0.028 0.000 0.975 25 Q CA 1.777 57.626 55.803 0.077 0.000 0.866 25 Q CB 0.125 28.912 28.738 0.083 0.000 0.915 25 Q HN 0.391 nan 8.270 nan 0.000 0.440 26 T N -1.262 113.331 114.554 0.066 0.000 3.085 26 T HA 0.089 24.695 4.350 33.760 0.000 0.263 26 T C 1.098 175.805 174.700 0.011 0.000 1.127 26 T CA 0.882 63.029 62.100 0.079 0.000 1.103 26 T CB 0.272 69.249 68.868 0.181 0.000 0.921 26 T HN 0.599 nan 8.240 nan 0.000 0.510 27 G N 0.123 108.886 108.800 -0.061 0.000 2.192 27 G HA2 -0.184 24.032 3.960 33.760 0.000 0.193 27 G HA3 -0.184 24.032 3.960 33.760 0.000 0.193 27 G C -0.128 174.613 174.900 -0.264 0.000 0.999 27 G CA -0.762 44.223 45.100 -0.192 0.000 0.659 27 G HN 0.474 nan 8.290 nan 0.000 0.503 28 Y N 1.372 121.558 120.300 -0.190 0.000 2.336 28 Y HA 0.579 25.384 4.550 33.758 0.000 0.331 28 Y C 1.502 177.245 175.900 -0.261 0.000 1.211 28 Y CA -0.155 57.832 58.100 -0.188 0.000 1.346 28 Y CB 0.556 38.949 38.460 -0.111 0.000 1.271 28 Y HN 0.113 nan 8.280 nan 0.000 0.538 29 R N 1.731 122.094 120.500 -0.229 0.000 2.441 29 R HA 0.564 25.160 4.340 33.760 0.000 0.284 29 R C -1.066 175.029 176.300 -0.341 0.000 1.070 29 R CA -0.795 55.006 56.100 -0.497 0.000 1.047 29 R CB 0.878 30.428 30.300 -1.249 0.000 1.016 29 R HN 0.516 nan 8.270 nan 0.000 0.477 30 V N -0.792 119.043 119.914 -0.132 0.000 2.709 30 V HA 0.484 24.860 4.120 33.760 0.000 0.308 30 V C -0.353 175.933 176.094 0.319 0.000 1.062 30 V CA -1.029 61.339 62.300 0.113 0.000 0.901 30 V CB 2.046 33.943 31.823 0.123 0.000 1.003 30 V HN 0.400 nan 8.190 nan 0.000 0.425 31 V N 5.806 125.909 119.914 0.315 0.000 2.368 31 V HA 0.408 24.784 4.120 33.760 0.000 0.266 31 V C 0.247 176.461 176.094 0.200 0.000 1.045 31 V CA -0.139 62.325 62.300 0.273 0.000 0.899 31 V CB 1.011 32.975 31.823 0.236 0.000 1.006 31 V HN 0.794 nan 8.190 nan 0.000 0.470 32 I N 5.990 126.673 120.570 0.189 0.000 2.269 32 I HA 0.196 24.622 4.170 33.760 0.000 0.293 32 I C 0.678 176.933 176.117 0.231 0.000 1.106 32 I CA -0.061 61.342 61.300 0.172 0.000 1.248 32 I CB -0.067 38.005 38.000 0.120 0.000 1.444 32 I HN 0.662 nan 8.210 nan 0.000 0.497 33 H N 8.025 127.183 119.070 0.148 0.000 2.652 33 H HA 0.271 25.083 4.556 33.759 0.000 0.349 33 H C -1.394 174.059 175.328 0.208 0.000 1.099 33 H CA -0.017 56.106 56.048 0.126 0.000 1.417 33 H CB 1.068 30.863 29.762 0.055 0.000 1.457 33 H HN 0.563 nan 8.280 nan 0.000 0.568 34 Y N 1.945 121.679 120.300 -0.944 0.000 2.670 34 Y HA 0.265 25.070 4.550 33.758 0.000 0.334 34 Y C 0.039 175.632 175.900 -0.512 0.000 1.185 34 Y CA -0.915 56.829 58.100 -0.592 0.000 1.053 34 Y CB 1.110 39.446 38.460 -0.207 0.000 1.298 34 Y HN 0.706 nan 8.280 nan 0.000 0.459 35 H N 0.093 119.040 119.070 -0.206 0.000 2.398 35 H HA 0.274 25.086 4.556 33.760 0.000 0.279 35 H C 0.121 175.493 175.328 0.074 0.000 1.114 35 H CA 0.348 56.323 56.048 -0.121 0.000 1.609 35 H CB 0.608 30.385 29.762 0.025 0.000 1.460 35 H HN 0.720 nan 8.280 nan 0.000 0.608 36 N N 0.467 119.123 118.700 -0.073 0.000 2.388 36 N HA 0.023 25.019 4.740 33.760 0.000 0.176 36 N C 0.074 175.621 175.510 0.062 0.000 1.062 36 N CA 0.272 53.262 53.050 -0.100 0.000 0.895 36 N CB 0.652 39.019 38.487 -0.199 0.000 1.018 36 N HN 0.048 nan 8.380 nan 0.000 0.456 37 S N 1.188 116.958 115.700 0.117 0.000 3.812 37 S HA 0.338 25.064 4.470 33.760 0.000 0.195 37 S C 1.317 175.749 174.600 -0.280 0.000 1.460 37 S CA -0.392 57.789 58.200 -0.033 0.000 1.052 37 S CB 0.363 63.554 63.200 -0.015 0.000 1.385 37 S HN 0.308 nan 8.310 nan 0.000 0.490 38 A N 1.782 124.420 122.820 -0.302 0.000 1.873 38 A HA -0.131 24.445 4.320 33.760 0.000 0.215 38 A C 2.039 179.369 177.584 -0.424 0.000 1.186 38 A CA 1.409 53.077 52.037 -0.616 0.000 0.616 38 A CB -0.403 18.488 19.000 -0.181 0.000 0.823 38 A HN 0.634 nan 8.150 nan 0.000 0.442 39 E N -0.134 119.932 120.200 -0.223 0.000 2.051 39 E HA -0.134 24.472 4.350 33.760 0.000 0.192 39 E C 2.099 178.603 176.600 -0.159 0.000 0.991 39 E CA 1.215 57.523 56.400 -0.153 0.000 0.799 39 E CB -0.278 29.365 29.700 -0.094 0.000 0.748 39 E HN 0.523 nan 8.360 nan 0.000 0.449 40 A N 0.988 123.712 122.820 -0.160 0.000 1.930 40 A HA -0.059 24.517 4.320 33.760 0.000 0.217 40 A C 2.378 179.868 177.584 -0.157 0.000 1.175 40 A CA 1.702 53.663 52.037 -0.126 0.000 0.627 40 A CB -0.771 18.174 19.000 -0.090 0.000 0.815 40 A HN 0.423 nan 8.150 nan 0.000 0.443 41 A N -0.481 122.176 122.820 -0.272 0.000 1.877 41 A HA -0.024 24.552 4.320 33.760 0.000 0.216 41 A C 2.222 179.690 177.584 -0.193 0.000 1.186 41 A CA 1.851 53.722 52.037 -0.277 0.000 0.620 41 A CB -1.016 17.610 19.000 -0.624 0.000 0.822 41 A HN 0.404 nan 8.150 nan 0.000 0.443 42 V N -0.381 119.399 119.914 -0.225 0.000 2.407 42 V HA -0.207 24.169 4.120 33.760 0.000 0.248 42 V C 2.798 178.841 176.094 -0.085 0.000 1.055 42 V CA 2.272 64.496 62.300 -0.126 0.000 1.049 42 V CB -0.742 31.010 31.823 -0.118 0.000 0.662 42 V HN 0.658 nan 8.190 nan 0.000 0.455 43 S N -0.239 115.406 115.700 -0.092 0.000 2.368 43 S HA -0.187 24.539 4.470 33.760 0.000 0.225 43 S C 1.932 176.495 174.600 -0.061 0.000 1.030 43 S CA 1.927 60.087 58.200 -0.066 0.000 0.999 43 S CB -0.312 62.850 63.200 -0.064 0.000 0.844 43 S HN 0.440 nan 8.310 nan 0.000 0.459 44 L N 1.892 123.075 121.223 -0.067 0.000 2.017 44 L HA 0.137 24.733 4.340 33.760 0.000 0.208 44 L C 2.488 179.317 176.870 -0.069 0.000 1.073 44 L CA 2.209 57.011 54.840 -0.063 0.000 0.745 44 L CB -1.323 40.704 42.059 -0.054 0.000 0.894 44 L HN 0.299 nan 8.230 nan 0.000 0.432 45 A N -0.720 122.070 122.820 -0.050 0.000 1.908 45 A HA -0.237 24.339 4.320 33.760 0.000 0.218 45 A C 1.984 179.547 177.584 -0.036 0.000 1.181 45 A CA 1.936 53.954 52.037 -0.030 0.000 0.627 45 A CB -0.920 18.084 19.000 0.007 0.000 0.818 45 A HN 0.553 nan 8.150 nan 0.000 0.445 46 D N -0.210 120.169 120.400 -0.035 0.000 2.092 46 D HA -0.146 24.750 4.640 33.760 0.000 0.193 46 D C 1.962 178.241 176.300 -0.036 0.000 0.994 46 D CA 1.504 55.488 54.000 -0.027 0.000 0.828 46 D CB -0.459 40.325 40.800 -0.026 0.000 0.963 46 D HN 0.627 nan 8.370 nan 0.000 0.450 47 E N 0.148 120.317 120.200 -0.052 0.000 2.070 47 E HA -0.155 24.451 4.350 33.760 0.000 0.197 47 E C 2.404 178.949 176.600 -0.091 0.000 1.004 47 E CA 0.635 57.000 56.400 -0.058 0.000 0.805 47 E CB -0.160 29.503 29.700 -0.062 0.000 0.744 47 E HN 0.297 nan 8.360 nan 0.000 0.451 48 L N 1.080 122.201 121.223 -0.170 0.000 2.093 48 L HA -0.161 24.435 4.340 33.760 0.000 0.208 48 L C 2.117 178.903 176.870 -0.141 0.000 1.085 48 L CA 0.693 55.310 54.840 -0.371 0.000 0.755 48 L CB -0.456 41.211 42.059 -0.653 0.000 0.904 48 L HN 0.116 nan 8.230 nan 0.000 0.435 49 N N 0.134 118.811 118.700 -0.038 0.000 2.309 49 N HA -0.145 24.851 4.740 33.760 0.000 0.182 49 N C 1.791 177.327 175.510 0.043 0.000 1.018 49 N CA 0.923 54.000 53.050 0.045 0.000 0.876 49 N CB -0.040 38.475 38.487 0.047 0.000 0.972 49 N HN 0.127 nan 8.380 nan 0.000 0.434 50 K N 1.299 121.710 120.400 0.018 0.000 2.097 50 K HA -0.098 24.477 4.320 33.760 0.000 0.206 50 K C 1.864 178.487 176.600 0.038 0.000 1.049 50 K CA 0.804 57.104 56.287 0.021 0.000 0.933 50 K CB -0.235 32.269 32.500 0.006 0.000 0.717 50 K HN 0.120 nan 8.250 nan 0.000 0.442 51 E N 0.356 120.589 120.200 0.055 0.000 2.046 51 E HA -0.028 24.578 4.350 33.760 0.000 0.190 51 E C -0.355 176.312 176.600 0.111 0.000 0.982 51 E CA 1.237 57.694 56.400 0.095 0.000 0.800 51 E CB 0.344 30.136 29.700 0.154 0.000 0.756 51 E HN 0.039 nan 8.360 nan 0.000 0.449 52 R N 0.097 120.688 120.500 0.152 0.000 2.510 52 R HA 0.370 24.966 4.340 33.760 0.000 0.294 52 R C -1.052 175.316 176.300 0.113 0.000 1.056 52 R CA -0.423 55.743 56.100 0.109 0.000 0.918 52 R CB 2.054 32.399 30.300 0.074 0.000 1.187 52 R HN -0.059 nan 8.270 nan 0.000 0.437 53 S N 2.740 118.485 115.700 0.075 0.000 2.558 53 S HA -0.004 24.722 4.470 33.760 0.000 0.288 53 S C 0.672 175.330 174.600 0.098 0.000 1.318 53 S CA -0.152 58.093 58.200 0.075 0.000 1.056 53 S CB 0.142 63.374 63.200 0.053 0.000 0.853 53 S HN 0.742 nan 8.310 nan 0.000 0.505 54 N N 0.321 119.092 118.700 0.118 0.000 2.740 54 N HA -0.158 24.838 4.740 33.760 0.000 0.248 54 N C 0.521 176.182 175.510 0.252 0.000 1.062 54 N CA 1.175 54.325 53.050 0.168 0.000 0.704 54 N CB -1.649 36.920 38.487 0.136 0.000 0.968 54 N HN 0.914 nan 8.380 nan 0.000 0.547 55 T N -4.169 110.522 114.554 0.228 0.000 3.040 55 T HA 0.571 25.177 4.350 33.760 0.000 0.266 55 T C 0.363 175.197 174.700 0.223 0.000 1.005 55 T CA 0.404 62.603 62.100 0.164 0.000 0.906 55 T CB 0.917 69.881 68.868 0.160 0.000 1.082 55 T HN 0.476 nan 8.240 nan 0.000 0.531 56 A N 1.321 124.331 122.820 0.317 0.000 2.427 56 A HA 0.793 25.369 4.320 33.760 0.000 0.298 56 A C -0.629 177.125 177.584 0.283 0.000 1.036 56 A CA -0.748 51.466 52.037 0.295 0.000 0.701 56 A CB 1.789 20.850 19.000 0.101 0.000 1.250 56 A HN 0.938 nan 8.150 nan 0.000 0.412 57 V N 0.341 120.429 119.914 0.289 0.000 3.040 57 V HA 0.934 25.310 4.120 33.760 0.000 0.312 57 V C 0.051 176.231 176.094 0.144 0.000 1.115 57 V CA -0.531 61.855 62.300 0.143 0.000 0.998 57 V CB 1.161 32.998 31.823 0.023 0.000 1.042 57 V HN 1.722 nan 8.190 nan 0.000 0.433 58 V N -0.286 119.704 119.914 0.127 0.000 2.834 58 V HA 0.870 25.246 4.120 33.760 0.000 0.313 58 V C -0.078 176.129 176.094 0.189 0.000 1.060 58 V CA -0.380 62.037 62.300 0.195 0.000 0.989 58 V CB 1.243 33.201 31.823 0.224 0.000 1.041 58 V HN 1.587 nan 8.190 nan 0.000 0.459 59 C N 4.483 123.900 119.300 0.195 0.000 2.599 59 C HA 0.454 25.170 4.460 33.760 0.000 0.354 59 C C -0.576 174.312 174.990 -0.168 0.000 1.092 59 C CA -0.315 58.745 59.018 0.069 0.000 1.280 59 C CB 0.951 28.759 27.740 0.113 0.000 1.829 59 C HN 1.112 nan 8.230 nan 0.000 0.454 60 Q N 3.317 122.911 119.800 -0.344 0.000 2.261 60 Q HA 0.716 25.312 4.340 33.760 0.000 0.252 60 Q C -0.555 175.306 176.000 -0.232 0.000 0.915 60 Q CA 0.243 55.616 55.803 -0.717 0.000 0.915 60 Q CB 1.767 30.124 28.738 -0.635 0.000 1.204 60 Q HN 1.057 nan 8.270 nan 0.000 0.421 61 A N 3.671 126.416 122.820 -0.125 0.000 2.555 61 A HA 0.282 24.858 4.320 33.760 0.000 0.297 61 A C -1.466 176.176 177.584 0.097 0.000 1.060 61 A CA -0.793 51.288 52.037 0.073 0.000 0.710 61 A CB 1.297 20.369 19.000 0.120 0.000 1.282 61 A HN 0.684 nan 8.150 nan 0.000 0.399 62 D N 1.650 122.026 120.400 -0.040 0.000 2.348 62 D HA 0.382 25.278 4.640 33.760 0.000 0.253 62 D C 0.404 176.600 176.300 -0.174 0.000 1.161 62 D CA 0.048 53.848 54.000 -0.334 0.000 0.876 62 D CB 0.745 41.422 40.800 -0.205 0.000 1.160 62 D HN 0.396 nan 8.370 nan 0.000 0.459 63 L N 2.864 123.971 121.223 -0.193 0.000 2.700 63 L HA 0.141 24.736 4.340 33.760 0.000 0.234 63 L C 0.746 177.575 176.870 -0.068 0.000 1.156 63 L CA -0.193 54.586 54.840 -0.100 0.000 0.946 63 L CB 0.026 42.031 42.059 -0.089 0.000 1.216 63 L HN 0.268 nan 8.230 nan 0.000 0.493 64 T N 0.667 115.172 114.554 -0.082 0.000 2.946 64 T HA -0.049 24.557 4.350 33.760 0.000 0.311 64 T C 0.453 175.148 174.700 -0.009 0.000 1.063 64 T CA 0.014 62.100 62.100 -0.024 0.000 1.139 64 T CB 0.437 69.300 68.868 -0.010 0.000 0.994 64 T HN 0.127 nan 8.240 nan 0.000 0.547 65 N N 1.788 120.492 118.700 0.007 0.000 2.458 65 N HA 0.270 25.266 4.740 33.760 0.000 0.258 65 N C -0.283 175.234 175.510 0.012 0.000 1.219 65 N CA 0.290 53.347 53.050 0.012 0.000 0.902 65 N CB 0.330 38.825 38.487 0.014 0.000 1.076 65 N HN 0.807 nan 8.380 nan 0.000 0.455 66 S N 1.845 117.553 115.700 0.013 0.000 2.655 66 S HA 0.320 25.046 4.470 33.760 0.000 0.266 66 S C 0.043 174.651 174.600 0.015 0.000 1.149 66 S CA -0.898 57.310 58.200 0.013 0.000 0.818 66 S CB 0.450 63.657 63.200 0.011 0.000 1.130 66 S HN 0.430 nan 8.310 nan 0.000 0.476 67 N N 0.179 118.887 118.700 0.013 0.000 2.512 67 N HA 0.059 25.055 4.740 33.760 0.000 0.183 67 N C 1.268 176.786 175.510 0.012 0.000 1.073 67 N CA 0.923 53.981 53.050 0.014 0.000 0.911 67 N CB -0.344 38.150 38.487 0.012 0.000 0.964 67 N HN 0.473 nan 8.380 nan 0.000 0.447 68 V N 0.313 120.233 119.914 0.010 0.000 3.650 68 V HA 0.068 24.444 4.120 33.760 0.000 0.271 68 V C 1.946 178.043 176.094 0.004 0.000 1.281 68 V CA 0.065 62.369 62.300 0.007 0.000 1.120 68 V CB -0.138 31.689 31.823 0.006 0.000 0.856 68 V HN 0.123 nan 8.190 nan 0.000 0.443 69 L N 1.964 123.190 121.223 0.006 0.000 2.043 69 L HA -0.087 24.509 4.340 33.760 0.000 0.212 69 L C -0.189 176.682 176.870 0.001 0.000 1.075 69 L CA 2.643 57.484 54.840 0.002 0.000 0.752 69 L CB -1.493 40.571 42.059 0.009 0.000 0.891 69 L HN 0.264 nan 8.230 nan 0.000 0.432 70 P HA -0.169 nan 4.420 nan 0.000 0.215 70 P C 1.585 178.878 177.300 -0.013 0.000 1.153 70 P CA 2.100 65.199 63.100 -0.001 0.000 0.853 70 P CB -0.228 31.478 31.700 0.010 0.000 0.788 71 A N -0.685 122.131 122.820 -0.008 0.000 1.902 71 A HA -0.177 24.399 4.320 33.760 0.000 0.217 71 A C 2.354 179.933 177.584 -0.009 0.000 1.181 71 A CA 2.179 54.210 52.037 -0.009 0.000 0.623 71 A CB -1.556 17.441 19.000 -0.005 0.000 0.818 71 A HN 0.129 nan 8.150 nan 0.000 0.443 72 S N -0.906 114.789 115.700 -0.008 0.000 2.368 72 S HA -0.193 24.533 4.470 33.760 0.000 0.225 72 S C 1.939 176.529 174.600 -0.016 0.000 1.030 72 S CA 1.440 59.634 58.200 -0.009 0.000 0.999 72 S CB -0.662 62.531 63.200 -0.013 0.000 0.844 72 S HN 0.727 nan 8.310 nan 0.000 0.459 73 C N 1.310 120.594 119.300 -0.027 0.000 2.446 73 C HA -0.008 24.708 4.460 33.760 0.000 0.277 73 C C 2.698 177.679 174.990 -0.016 0.000 1.275 73 C CA 0.504 59.500 59.018 -0.036 0.000 1.727 73 C CB -1.138 26.574 27.740 -0.047 0.000 2.010 73 C HN 0.688 nan 8.230 nan 0.000 0.486 74 E N 1.074 121.264 120.200 -0.017 0.000 2.085 74 E HA -0.283 24.322 4.350 33.760 0.000 0.194 74 E C 2.011 178.617 176.600 0.010 0.000 0.994 74 E CA 1.626 58.019 56.400 -0.010 0.000 0.801 74 E CB -0.104 29.581 29.700 -0.025 0.000 0.743 74 E HN 0.580 nan 8.360 nan 0.000 0.453 75 E N 0.667 120.872 120.200 0.008 0.000 2.152 75 E HA -0.128 24.478 4.350 33.760 0.000 0.192 75 E C 1.862 178.486 176.600 0.040 0.000 0.983 75 E CA 1.010 57.422 56.400 0.020 0.000 0.818 75 E CB -0.252 29.455 29.700 0.012 0.000 0.758 75 E HN 0.415 nan 8.360 nan 0.000 0.467 76 I N 0.362 120.954 120.570 0.037 0.000 2.163 76 I HA -0.270 24.156 4.170 33.760 0.000 0.243 76 I C 1.904 178.077 176.117 0.094 0.000 1.085 76 I CA 0.755 62.088 61.300 0.056 0.000 1.347 76 I CB -0.297 37.710 38.000 0.012 0.000 1.044 76 I HN 0.192 nan 8.210 nan 0.000 0.408 77 I N 0.727 121.364 120.570 0.112 0.000 2.252 77 I HA -0.242 24.184 4.170 33.760 0.000 0.245 77 I C 2.203 178.481 176.117 0.269 0.000 1.102 77 I CA 1.472 62.893 61.300 0.201 0.000 1.385 77 I CB -1.698 36.429 38.000 0.212 0.000 1.064 77 I HN 0.305 nan 8.210 nan 0.000 0.414 78 N N 1.070 119.870 118.700 0.167 0.000 2.137 78 N HA -0.150 24.846 4.740 33.760 0.000 0.190 78 N C 2.004 177.602 175.510 0.146 0.000 1.017 78 N CA 1.497 54.636 53.050 0.147 0.000 0.859 78 N CB -0.375 38.141 38.487 0.048 0.000 1.002 78 N HN 0.250 nan 8.380 nan 0.000 0.428 79 S N -0.176 115.581 115.700 0.095 0.000 2.399 79 S HA -0.120 24.605 4.470 33.760 0.000 0.231 79 S C 2.229 176.832 174.600 0.005 0.000 1.022 79 S CA 0.701 58.925 58.200 0.041 0.000 0.983 79 S CB -0.460 62.763 63.200 0.038 0.000 0.803 79 S HN 0.530 nan 8.310 nan 0.000 0.480 80 C N 0.850 120.192 119.300 0.071 0.000 2.453 80 C HA -0.012 24.704 4.460 33.760 0.000 0.277 80 C C 2.230 177.201 174.990 -0.033 0.000 1.262 80 C CA 0.446 59.491 59.018 0.045 0.000 1.718 80 C CB -1.611 26.176 27.740 0.079 0.000 2.031 80 C HN 0.578 nan 8.230 nan 0.000 0.480 81 F N 0.926 120.893 119.950 0.029 0.000 2.171 81 F HA -0.055 24.729 4.527 33.761 0.000 0.300 81 F C 2.646 178.427 175.800 -0.032 0.000 1.090 81 F CA 1.964 59.971 58.000 0.012 0.000 1.293 81 F CB -0.561 38.435 39.000 -0.007 0.000 1.013 81 F HN 0.211 nan 8.300 nan 0.000 0.486 82 R N 0.450 121.013 120.500 0.106 0.000 2.081 82 R HA -0.148 24.448 4.340 33.760 0.000 0.235 82 R C 2.291 178.525 176.300 -0.110 0.000 1.131 82 R CA 1.404 57.507 56.100 0.004 0.000 0.960 82 R CB -0.445 29.847 30.300 -0.013 0.000 0.856 82 R HN 0.262 nan 8.270 nan 0.000 0.436 83 A N -0.457 122.181 122.820 -0.302 0.000 1.897 83 A HA -0.020 24.556 4.320 33.760 0.000 0.215 83 A C 1.488 178.743 177.584 -0.549 0.000 1.181 83 A CA 1.013 52.659 52.037 -0.651 0.000 0.620 83 A CB -0.143 18.058 19.000 -1.332 0.000 0.821 83 A HN 0.442 nan 8.150 nan 0.000 0.443 84 F N -2.520 117.433 119.950 0.005 0.000 2.817 84 F HA 0.386 25.170 4.527 33.762 0.000 0.333 84 F C 1.666 177.444 175.800 -0.036 0.000 1.085 84 F CA 0.309 58.297 58.000 -0.021 0.000 1.170 84 F CB 0.832 39.807 39.000 -0.043 0.000 1.066 84 F HN 0.362 nan 8.300 nan 0.000 0.564 85 G N 2.119 110.988 108.800 0.115 0.000 2.162 85 G HA2 -0.280 23.936 3.960 33.760 0.000 0.260 85 G HA3 -0.280 23.936 3.960 33.760 0.000 0.260 85 G C 0.143 175.093 174.900 0.083 0.000 0.976 85 G CA 0.366 45.545 45.100 0.132 0.000 0.655 85 G HN 0.531 nan 8.290 nan 0.000 0.533 86 R N -2.481 117.884 120.500 -0.224 0.000 2.741 86 R HA 0.671 25.267 4.340 33.760 0.000 0.276 86 R C -1.538 174.244 176.300 -0.863 0.000 1.028 86 R CA -0.441 55.344 56.100 -0.526 0.000 0.865 86 R CB 0.866 31.073 30.300 -0.154 0.000 1.268 86 R HN 0.779 nan 8.270 nan 0.000 0.475 87 C N 1.567 120.392 119.300 -0.791 0.000 2.892 87 C HA 0.367 25.083 4.460 33.760 0.000 0.360 87 C C -0.439 174.500 174.990 -0.085 0.000 1.054 87 C CA -0.336 58.437 59.018 -0.409 0.000 1.326 87 C CB 0.330 27.770 27.740 -0.500 0.000 1.806 87 C HN 1.023 nan 8.230 nan 0.000 0.490 88 D N 1.915 122.383 120.400 0.114 0.000 2.324 88 D HA 0.199 25.095 4.640 33.760 0.000 0.212 88 D C 0.139 176.682 176.300 0.406 0.000 0.984 88 D CA 0.799 54.938 54.000 0.232 0.000 0.885 88 D CB 0.528 41.445 40.800 0.196 0.000 0.996 88 D HN 0.380 nan 8.370 nan 0.000 0.505 89 V N 1.254 121.358 119.914 0.317 0.000 2.709 89 V HA 0.429 24.805 4.120 33.760 0.000 0.308 89 V C -1.376 174.706 176.094 -0.021 0.000 1.062 89 V CA -1.003 61.344 62.300 0.078 0.000 0.901 89 V CB 2.525 34.297 31.823 -0.085 0.000 1.003 89 V HN -0.034 nan 8.190 nan 0.000 0.425 90 L N 5.944 126.986 121.223 -0.301 0.000 2.356 90 L HA 0.795 25.391 4.340 33.760 0.000 0.277 90 L C -0.905 175.826 176.870 -0.232 0.000 0.996 90 L CA -0.120 54.553 54.840 -0.279 0.000 0.822 90 L CB 1.935 43.696 42.059 -0.497 0.000 1.256 90 L HN 0.423 nan 8.230 nan 0.000 0.413 91 V N 5.084 124.913 119.914 -0.142 0.000 2.350 91 V HA 0.461 24.837 4.120 33.760 0.000 0.285 91 V C -0.280 175.762 176.094 -0.086 0.000 1.014 91 V CA -0.696 61.534 62.300 -0.116 0.000 0.831 91 V CB 1.302 33.069 31.823 -0.093 0.000 1.000 91 V HN 0.724 nan 8.190 nan 0.000 0.433 92 N N 3.969 122.615 118.700 -0.092 0.000 2.602 92 N HA 0.140 25.136 4.740 33.760 0.000 0.238 92 N C 0.651 176.134 175.510 -0.044 0.000 1.084 92 N CA 0.091 53.099 53.050 -0.071 0.000 0.952 92 N CB 1.030 39.472 38.487 -0.076 0.000 1.244 92 N HN 0.787 nan 8.380 nan 0.000 0.512 93 N N 1.381 120.068 118.700 -0.021 0.000 2.510 93 N HA 0.071 25.067 4.740 33.760 0.000 0.186 93 N C 0.234 175.763 175.510 0.032 0.000 1.051 93 N CA -0.155 52.896 53.050 0.002 0.000 0.877 93 N CB 0.281 38.774 38.487 0.011 0.000 1.183 93 N HN 0.391 nan 8.380 nan 0.000 0.443 94 A N 0.283 123.135 122.820 0.055 0.000 2.565 94 A HA 0.388 24.964 4.320 33.760 0.000 0.237 94 A C 0.001 177.635 177.584 0.083 0.000 1.053 94 A CA 0.507 52.603 52.037 0.098 0.000 0.755 94 A CB -0.129 18.948 19.000 0.127 0.000 0.980 94 A HN 0.295 nan 8.150 nan 0.000 0.506 95 S N 1.016 116.785 115.700 0.116 0.000 2.605 95 S HA 0.554 25.280 4.470 33.760 0.000 0.279 95 S C -0.497 174.219 174.600 0.193 0.000 1.166 95 S CA 0.031 58.316 58.200 0.142 0.000 0.975 95 S CB 0.609 63.898 63.200 0.147 0.000 1.111 95 S HN 2.036 nan 8.310 nan 0.000 0.465 96 A N 3.748 126.686 122.820 0.197 0.000 2.388 96 A HA 0.767 25.343 4.320 33.760 0.000 0.257 96 A C -0.655 177.077 177.584 0.247 0.000 1.095 96 A CA -0.263 51.905 52.037 0.219 0.000 0.791 96 A CB 0.034 19.138 19.000 0.174 0.000 1.029 96 A HN 1.360 nan 8.150 nan 0.000 0.489 97 F N 3.733 123.693 119.950 0.016 0.000 2.915 97 F HA 0.571 25.357 4.527 33.764 0.000 0.350 97 F C -1.447 174.395 175.800 0.070 0.000 1.248 97 F CA -0.539 57.398 58.000 -0.106 0.000 1.084 97 F CB 1.092 39.969 39.000 -0.205 0.000 1.391 97 F HN 0.767 nan 8.300 nan 0.000 0.548 98 Y N 3.964 124.042 120.300 -0.371 0.000 2.662 98 Y HA 0.679 25.485 4.550 33.761 0.000 0.334 98 Y C -3.265 172.149 175.900 -0.810 0.000 1.185 98 Y CA -2.957 54.847 58.100 -0.494 0.000 1.074 98 Y CB 0.353 38.669 38.460 -0.240 0.000 1.330 98 Y HN 0.231 nan 8.280 nan 0.000 0.458 99 P HA 0.261 nan 4.420 nan 0.000 0.274 99 P C -0.368 176.729 177.300 -0.338 0.000 1.231 99 P CA -0.129 62.319 63.100 -1.086 0.000 0.790 99 P CB 1.223 32.383 31.700 -0.901 0.000 0.951 100 T N -1.647 112.742 114.554 -0.275 0.000 3.305 100 T HA 0.389 24.995 4.350 33.760 0.000 0.348 100 T C -2.776 171.881 174.700 -0.071 0.000 1.394 100 T CA -2.232 59.816 62.100 -0.088 0.000 1.549 100 T CB -0.140 68.709 68.868 -0.031 0.000 0.962 100 T HN 0.101 nan 8.240 nan 0.000 0.609 101 P HA 0.191 nan 4.420 nan 0.000 0.266 101 P C 0.911 178.202 177.300 -0.014 0.000 1.195 101 P CA -0.384 62.694 63.100 -0.037 0.000 0.768 101 P CB 0.811 32.490 31.700 -0.034 0.000 0.838 102 L N 1.665 122.888 121.223 -0.001 0.000 2.240 102 L HA 0.018 24.614 4.340 33.760 0.000 0.211 102 L C 0.694 177.565 176.870 0.002 0.000 1.106 102 L CA 0.845 55.687 54.840 0.004 0.000 0.793 102 L CB -0.027 42.038 42.059 0.011 0.000 0.927 102 L HN 0.150 nan 8.230 nan 0.000 0.446 103 V N 0.252 120.167 119.914 0.002 0.000 2.540 103 V HA 0.313 24.689 4.120 33.760 0.000 0.302 103 V C -0.315 175.778 176.094 -0.002 0.000 1.035 103 V CA -0.898 61.402 62.300 0.001 0.000 0.873 103 V CB 1.735 33.561 31.823 0.004 0.000 0.992 103 V HN 0.059 nan 8.190 nan 0.000 0.428 114 K N 1.941 122.298 120.400 -0.072 0.000 2.237 114 K HA 0.481 25.057 4.320 33.760 0.000 0.270 114 K C 0.465 177.054 176.600 -0.018 0.000 1.015 114 K CA 0.193 56.452 56.287 -0.047 0.000 0.949 114 K CB 1.184 33.641 32.500 -0.071 0.000 0.976 114 K HN 0.600 nan 8.250 nan 0.000 0.472 115 T N -1.558 112.995 114.554 -0.001 0.000 2.860 115 T HA -0.008 24.598 4.350 33.760 0.000 0.299 115 T C 1.272 175.985 174.700 0.021 0.000 1.045 115 T CA -0.807 61.297 62.100 0.007 0.000 1.071 115 T CB 1.185 70.059 68.868 0.010 0.000 0.985 115 T HN 0.311 nan 8.240 nan 0.000 0.537 116 V N 1.075 121.001 119.914 0.020 0.000 2.407 116 V HA -0.132 24.244 4.120 33.760 0.000 0.248 116 V C 2.648 178.762 176.094 0.034 0.000 1.055 116 V CA 2.586 64.904 62.300 0.029 0.000 1.049 116 V CB -0.937 30.897 31.823 0.018 0.000 0.662 116 V HN 1.093 nan 8.190 nan 0.000 0.455 117 E N -0.716 119.500 120.200 0.026 0.000 2.085 117 E HA -0.248 24.358 4.350 33.760 0.000 0.194 117 E C 2.108 178.731 176.600 0.038 0.000 0.994 117 E CA 2.083 58.498 56.400 0.026 0.000 0.801 117 E CB -0.292 29.419 29.700 0.019 0.000 0.743 117 E HN 0.655 nan 8.360 nan 0.000 0.453 118 T N 0.733 115.314 114.554 0.045 0.000 2.777 118 T HA -0.143 24.463 4.350 33.760 0.000 0.266 118 T C 1.820 176.583 174.700 0.106 0.000 1.040 118 T CA 1.405 63.543 62.100 0.063 0.000 1.141 118 T CB -0.156 68.743 68.868 0.052 0.000 0.868 118 T HN 0.286 nan 8.240 nan 0.000 0.444 119 Q N 0.319 120.193 119.800 0.124 0.000 2.050 119 Q HA -0.080 24.515 4.340 33.760 0.000 0.202 119 Q C 2.570 178.635 176.000 0.107 0.000 0.980 119 Q CA 1.219 57.142 55.803 0.200 0.000 0.840 119 Q CB -0.468 28.391 28.738 0.202 0.000 0.898 119 Q HN 0.333 nan 8.270 nan 0.000 0.424 120 V N 1.161 121.112 119.914 0.063 0.000 2.287 120 V HA -0.319 24.056 4.120 33.760 0.000 0.248 120 V C 2.323 178.436 176.094 0.032 0.000 1.053 120 V CA 1.938 64.257 62.300 0.033 0.000 1.027 120 V CB -1.086 30.749 31.823 0.021 0.000 0.646 120 V HN 0.433 nan 8.190 nan 0.000 0.447 121 A N -0.540 122.305 122.820 0.042 0.000 1.908 121 A HA -0.266 24.310 4.320 33.760 0.000 0.218 121 A C 2.190 179.801 177.584 0.045 0.000 1.181 121 A CA 2.107 54.167 52.037 0.037 0.000 0.627 121 A CB -0.462 18.561 19.000 0.038 0.000 0.818 121 A HN 0.657 nan 8.150 nan 0.000 0.445 122 E N -0.495 119.752 120.200 0.079 0.000 2.046 122 E HA -0.067 24.539 4.350 33.760 0.000 0.190 122 E C 2.039 178.674 176.600 0.058 0.000 0.982 122 E CA 1.073 57.531 56.400 0.098 0.000 0.800 122 E CB -0.222 29.602 29.700 0.206 0.000 0.756 122 E HN 0.604 nan 8.360 nan 0.000 0.449 123 L N 0.740 121.972 121.223 0.016 0.000 2.095 123 L HA -0.116 24.480 4.340 33.760 0.000 0.204 123 L C 2.326 179.194 176.870 -0.003 0.000 1.080 123 L CA 0.459 55.282 54.840 -0.029 0.000 0.759 123 L CB -0.159 41.834 42.059 -0.109 0.000 0.914 123 L HN 0.175 nan 8.230 nan 0.000 0.439 124 I N -0.122 120.444 120.570 -0.005 0.000 2.406 124 I HA -0.079 24.347 4.170 33.760 0.000 0.249 124 I C 2.615 178.729 176.117 -0.004 0.000 1.122 124 I CA 1.371 62.663 61.300 -0.013 0.000 1.431 124 I CB -1.918 36.072 38.000 -0.016 0.000 1.087 124 I HN 0.202 nan 8.210 nan 0.000 0.424 125 G N 1.460 110.265 108.800 0.008 0.000 2.433 125 G HA2 -0.280 23.936 3.960 33.760 0.000 0.216 125 G HA3 -0.280 23.936 3.960 33.760 0.000 0.216 125 G C 1.755 176.660 174.900 0.009 0.000 1.186 125 G CA 1.863 46.969 45.100 0.011 0.000 0.779 125 G HN 0.461 nan 8.290 nan 0.000 0.543 126 T N -0.967 113.597 114.554 0.016 0.000 2.777 126 T HA -0.073 24.533 4.350 33.760 0.000 0.266 126 T C 2.048 176.757 174.700 0.015 0.000 1.040 126 T CA 1.392 63.504 62.100 0.020 0.000 1.141 126 T CB -0.268 68.633 68.868 0.055 0.000 0.868 126 T HN 0.203 nan 8.240 nan 0.000 0.444 127 N N 1.186 119.892 118.700 0.011 0.000 2.416 127 N HA 0.278 25.274 4.740 33.760 0.000 0.177 127 N C 1.626 177.119 175.510 -0.029 0.000 1.036 127 N CA 1.063 54.104 53.050 -0.016 0.000 0.901 127 N CB 0.243 38.696 38.487 -0.056 0.000 0.976 127 N HN 0.660 nan 8.380 nan 0.000 0.444 128 A N -0.031 122.781 122.820 -0.014 0.000 1.773 128 A HA 0.203 24.779 4.320 33.760 0.000 0.210 128 A C 1.661 179.269 177.584 0.040 0.000 1.775 128 A CA -0.121 51.913 52.037 -0.005 0.000 1.157 128 A CB 0.092 19.073 19.000 -0.032 0.000 1.119 128 A HN -0.048 nan 8.150 nan 0.000 0.501 129 I N 1.264 121.856 120.570 0.037 0.000 2.202 129 I HA -0.111 24.315 4.170 33.760 0.000 0.242 129 I C 2.884 179.086 176.117 0.143 0.000 1.091 129 I CA 1.716 63.073 61.300 0.094 0.000 1.368 129 I CB -1.733 36.299 38.000 0.053 0.000 1.058 129 I HN 0.341 nan 8.210 nan 0.000 0.410 130 A N 1.725 124.579 122.820 0.058 0.000 1.877 130 A HA -0.113 24.463 4.320 33.760 0.000 0.216 130 A C 0.279 177.867 177.584 0.008 0.000 1.186 130 A CA 1.661 53.707 52.037 0.016 0.000 0.620 130 A CB -2.052 16.928 19.000 -0.034 0.000 0.822 130 A HN 0.270 nan 8.150 nan 0.000 0.443 131 P HA -0.209 nan 4.420 nan 0.000 0.216 131 P C 1.506 178.827 177.300 0.035 0.000 1.154 131 P CA 1.426 64.527 63.100 0.001 0.000 0.865 131 P CB -0.187 31.515 31.700 0.003 0.000 0.789 132 F N 0.074 119.997 119.950 -0.046 0.000 2.102 132 F HA -0.162 24.620 4.527 33.758 0.000 0.298 132 F C 1.920 177.704 175.800 -0.027 0.000 1.105 132 F CA 1.510 59.489 58.000 -0.036 0.000 1.239 132 F CB -1.019 37.963 39.000 -0.030 0.000 0.991 132 F HN -0.253 nan 8.300 nan 0.000 0.474 133 L N -0.056 121.038 121.223 -0.214 0.000 2.056 133 L HA -0.206 24.390 4.340 33.760 0.000 0.207 133 L C 2.538 179.286 176.870 -0.204 0.000 1.078 133 L CA 1.127 55.795 54.840 -0.287 0.000 0.749 133 L CB -0.827 41.196 42.059 -0.061 0.000 0.901 133 L HN 0.232 nan 8.230 nan 0.000 0.433 134 L N -0.793 120.360 121.223 -0.117 0.000 2.083 134 L HA -0.209 24.387 4.340 33.760 0.000 0.209 134 L C 2.628 179.467 176.870 -0.053 0.000 1.083 134 L CA 1.423 56.222 54.840 -0.069 0.000 0.752 134 L CB -0.763 41.254 42.059 -0.070 0.000 0.899 134 L HN 0.270 nan 8.230 nan 0.000 0.433 135 T N -0.458 114.025 114.554 -0.118 0.000 2.708 135 T HA -0.203 24.403 4.350 33.760 0.000 0.266 135 T C 1.941 176.584 174.700 -0.095 0.000 1.037 135 T CA 1.422 63.460 62.100 -0.103 0.000 1.146 135 T CB -0.166 68.629 68.868 -0.121 0.000 0.865 135 T HN 0.213 nan 8.240 nan 0.000 0.435 136 M N 1.068 120.511 119.600 -0.261 0.000 2.073 136 M HA -0.146 24.590 4.480 33.760 0.000 0.258 136 M C 2.691 178.913 176.300 -0.130 0.000 1.070 136 M CA 1.585 56.730 55.300 -0.258 0.000 1.103 136 M CB -0.613 31.740 32.600 -0.411 0.000 1.321 136 M HN 0.159 nan 8.290 nan 0.000 0.405 137 S N 0.152 115.799 115.700 -0.089 0.000 2.368 137 S HA -0.133 24.593 4.470 33.760 0.000 0.225 137 S C 1.608 176.227 174.600 0.033 0.000 1.030 137 S CA 1.208 59.386 58.200 -0.036 0.000 0.999 137 S CB -0.499 62.691 63.200 -0.017 0.000 0.844 137 S HN 0.428 nan 8.310 nan 0.000 0.459 138 F N 2.513 122.433 119.950 -0.050 0.000 2.095 138 F HA -0.159 24.626 4.527 33.764 0.000 0.298 138 F C 2.314 178.103 175.800 -0.019 0.000 1.104 138 F CA 1.303 59.308 58.000 0.009 0.000 1.232 138 F CB -0.580 38.412 39.000 -0.012 0.000 0.987 138 F HN 0.185 nan 8.300 nan 0.000 0.475 139 A N -0.402 122.473 122.820 0.091 0.000 1.930 139 A HA -0.218 24.358 4.320 33.760 0.000 0.217 139 A C 2.055 179.515 177.584 -0.205 0.000 1.175 139 A CA 1.597 53.575 52.037 -0.099 0.000 0.627 139 A CB -0.934 17.972 19.000 -0.157 0.000 0.815 139 A HN 0.525 nan 8.150 nan 0.000 0.443 140 Q N -0.406 119.296 119.800 -0.163 0.000 2.226 140 Q HA -0.080 24.516 4.340 33.760 0.000 0.204 140 Q C 1.887 177.783 176.000 -0.172 0.000 0.975 140 Q CA 1.244 56.952 55.803 -0.158 0.000 0.866 140 Q CB -0.083 28.577 28.738 -0.130 0.000 0.915 140 Q HN 0.450 nan 8.270 nan 0.000 0.440 141 R N -0.048 120.328 120.500 -0.207 0.000 2.275 141 R HA 0.088 24.684 4.340 33.760 0.000 0.199 141 R C 0.345 176.510 176.300 -0.225 0.000 0.989 141 R CA 0.228 56.141 56.100 -0.312 0.000 1.016 141 R CB 0.049 30.070 30.300 -0.464 0.000 0.918 141 R HN 0.355 nan 8.270 nan 0.000 0.473 152 S N 1.674 117.383 115.700 0.016 0.000 2.536 152 S HA 0.802 25.528 4.470 33.760 0.000 0.298 152 S C -0.989 173.633 174.600 0.036 0.000 1.083 152 S CA -0.493 57.722 58.200 0.026 0.000 0.995 152 S CB 1.772 64.993 63.200 0.036 0.000 1.058 152 S HN 0.322 nan 8.310 nan 0.000 0.488 153 N N 1.960 120.689 118.700 0.049 0.000 2.726 153 N HA 0.297 25.293 4.740 33.760 0.000 0.253 153 N C -1.482 174.089 175.510 0.102 0.000 1.530 153 N CA -0.302 52.785 53.050 0.061 0.000 0.772 153 N CB 0.093 38.609 38.487 0.047 0.000 1.220 153 N HN 0.742 nan 8.380 nan 0.000 0.508 154 L N 1.376 122.673 121.223 0.124 0.000 2.331 154 L HA 0.544 25.140 4.340 33.760 0.000 0.278 154 L C 0.493 177.465 176.870 0.169 0.000 1.106 154 L CA -0.278 54.689 54.840 0.213 0.000 0.824 154 L CB 1.021 43.228 42.059 0.246 0.000 1.142 154 L HN 0.531 nan 8.230 nan 0.000 0.443 155 S N 3.407 119.187 115.700 0.133 0.000 2.588 155 S HA 0.696 25.422 4.470 33.760 0.000 0.269 155 S C -1.079 173.384 174.600 -0.229 0.000 1.157 155 S CA -0.923 57.259 58.200 -0.030 0.000 0.824 155 S CB 1.587 64.761 63.200 -0.044 0.000 1.126 155 S HN 0.405 nan 8.310 nan 0.000 0.464 156 I N 1.492 121.904 120.570 -0.262 0.000 2.509 156 I HA 0.614 25.040 4.170 33.760 0.000 0.293 156 I C -1.137 174.865 176.117 -0.192 0.000 1.020 156 I CA -1.149 59.953 61.300 -0.329 0.000 1.088 156 I CB 2.178 39.957 38.000 -0.368 0.000 1.267 156 I HN 0.518 nan 8.210 nan 0.000 0.430 157 V N 5.114 124.924 119.914 -0.174 0.000 2.444 157 V HA 0.388 24.764 4.120 33.760 0.000 0.294 157 V C -0.462 175.569 176.094 -0.105 0.000 1.022 157 V CA -0.820 61.409 62.300 -0.119 0.000 0.850 157 V CB 1.689 33.451 31.823 -0.102 0.000 0.992 157 V HN 0.622 nan 8.190 nan 0.000 0.426 158 N N 4.376 123.025 118.700 -0.085 0.000 2.426 158 N HA 0.415 25.411 4.740 33.760 0.000 0.275 158 N C -0.809 174.664 175.510 -0.060 0.000 1.019 158 N CA -0.570 52.437 53.050 -0.072 0.000 0.941 158 N CB 2.083 40.531 38.487 -0.066 0.000 1.123 158 N HN 0.423 nan 8.380 nan 0.000 0.486 159 L N 2.687 123.877 121.223 -0.054 0.000 2.342 159 L HA 0.238 24.834 4.340 33.760 0.000 0.285 159 L C 0.670 177.507 176.870 -0.055 0.000 1.095 159 L CA -0.053 54.758 54.840 -0.049 0.000 0.843 159 L CB -0.314 41.721 42.059 -0.040 0.000 1.201 159 L HN 0.551 nan 8.230 nan 0.000 0.445 160 C N 2.516 121.778 119.300 -0.064 0.000 1.860 160 C HA 0.531 25.247 4.460 33.760 0.000 0.305 160 C C 0.453 175.395 174.990 -0.080 0.000 2.992 160 C CA -0.477 58.491 59.018 -0.083 0.000 1.874 160 C CB 1.547 29.235 27.740 -0.086 0.000 2.420 160 C HN 0.772 nan 8.230 nan 0.000 0.313 161 D N -1.254 119.090 120.400 -0.095 0.000 2.738 161 D HA 0.363 25.259 4.640 33.760 0.000 0.218 161 D C 0.066 176.317 176.300 -0.081 0.000 1.345 161 D CA -0.166 53.788 54.000 -0.076 0.000 0.943 161 D CB 1.530 42.304 40.800 -0.044 0.000 1.514 161 D HN 0.540 nan 8.370 nan 0.000 0.585 162 A N 3.760 126.541 122.820 -0.065 0.000 2.172 162 A HA -0.057 24.519 4.320 33.760 0.000 0.216 162 A C 1.478 179.042 177.584 -0.032 0.000 1.154 162 A CA 0.836 52.843 52.037 -0.049 0.000 0.701 162 A CB -0.156 18.822 19.000 -0.037 0.000 0.789 162 A HN 0.551 nan 8.150 nan 0.000 0.465 163 M N 0.205 119.789 119.600 -0.027 0.000 2.419 163 M HA 0.067 24.803 4.480 33.760 0.000 0.252 163 M C 1.667 177.983 176.300 0.026 0.000 1.143 163 M CA 0.300 55.606 55.300 0.011 0.000 0.985 163 M CB -0.456 32.152 32.600 0.013 0.000 1.489 163 M HN 0.362 nan 8.290 nan 0.000 0.484 164 V N -1.628 118.266 119.914 -0.034 0.000 2.568 164 V HA -0.171 24.205 4.120 33.760 0.000 0.253 164 V C 1.224 177.380 176.094 0.104 0.000 1.072 164 V CA 1.774 64.038 62.300 -0.061 0.000 1.084 164 V CB -0.712 30.859 31.823 -0.421 0.000 0.676 164 V HN 0.266 nan 8.190 nan 0.000 0.469 165 D N -0.102 120.346 120.400 0.080 0.000 2.339 165 D HA 0.113 25.009 4.640 33.760 0.000 0.217 165 D C 0.823 177.188 176.300 0.110 0.000 1.050 165 D CA 0.468 54.548 54.000 0.132 0.000 0.856 165 D CB 0.331 41.190 40.800 0.098 0.000 0.922 165 D HN 0.629 nan 8.370 nan 0.000 0.518 166 Q N 0.960 120.821 119.800 0.103 0.000 3.048 166 Q HA 0.213 24.809 4.340 33.760 0.000 0.337 166 Q C -2.482 173.593 176.000 0.125 0.000 0.845 166 Q CA -1.281 54.586 55.803 0.107 0.000 0.942 166 Q CB 2.248 31.045 28.738 0.099 0.000 1.454 166 Q HN 0.073 nan 8.270 nan 0.000 0.392 167 P HA 0.106 nan 4.420 nan 0.000 0.274 167 P C -0.227 177.168 177.300 0.158 0.000 1.246 167 P CA -0.427 62.766 63.100 0.154 0.000 0.795 167 P CB 0.963 32.775 31.700 0.187 0.000 1.006 168 C N 2.100 121.470 119.300 0.116 0.000 2.642 168 C HA 0.129 24.845 4.460 33.760 0.000 0.420 168 C C 1.259 176.408 174.990 0.265 0.000 1.349 168 C CA -0.212 58.873 59.018 0.111 0.000 1.821 168 C CB -1.352 26.217 27.740 -0.285 0.000 2.637 168 C HN 0.593 nan 8.230 nan 0.000 0.605 169 M N 4.157 123.916 119.600 0.265 0.000 2.260 169 M HA 0.344 25.080 4.480 33.760 0.000 0.348 169 M C 0.979 177.481 176.300 0.337 0.000 1.342 169 M CA 1.283 56.731 55.300 0.248 0.000 1.040 169 M CB -0.434 32.275 32.600 0.182 0.000 1.810 169 M HN 1.215 nan 8.290 nan 0.000 0.453 170 A N 4.054 127.004 122.820 0.216 0.000 2.945 170 A HA -0.214 24.362 4.320 33.760 0.000 0.251 170 A C 0.156 177.739 177.584 -0.002 0.000 1.355 170 A CA 1.275 53.367 52.037 0.092 0.000 0.905 170 A CB -2.712 16.293 19.000 0.009 0.000 1.104 170 A HN 0.803 nan 8.150 nan 0.000 0.733 171 F N 0.424 120.406 119.950 0.053 0.000 2.963 171 F HA 0.304 25.088 4.527 33.762 0.000 0.321 171 F C 1.682 177.551 175.800 0.116 0.000 1.234 171 F CA 0.615 58.654 58.000 0.065 0.000 1.296 171 F CB 0.326 39.383 39.000 0.095 0.000 0.981 171 F HN 0.171 nan 8.300 nan 0.000 0.507 172 S N 0.262 116.064 115.700 0.169 0.000 2.353 172 S HA -0.201 24.525 4.470 33.760 0.000 0.222 172 S C 2.238 176.899 174.600 0.102 0.000 1.035 172 S CA 1.424 59.697 58.200 0.121 0.000 1.025 172 S CB -0.277 62.960 63.200 0.061 0.000 0.902 172 S HN 0.456 nan 8.310 nan 0.000 0.440 173 L N -0.228 121.036 121.223 0.068 0.000 2.046 173 L HA -0.133 24.463 4.340 33.760 0.000 0.208 173 L C 2.379 179.285 176.870 0.060 0.000 1.077 173 L CA 1.552 56.414 54.840 0.036 0.000 0.747 173 L CB -0.543 41.516 42.059 -0.000 0.000 0.896 173 L HN 0.369 nan 8.230 nan 0.000 0.432 174 Y N 1.019 121.329 120.300 0.017 0.000 2.128 174 Y HA -0.289 24.516 4.550 33.758 0.000 0.284 174 Y C 2.497 178.469 175.900 0.121 0.000 1.154 174 Y CA 1.810 59.958 58.100 0.081 0.000 1.149 174 Y CB -0.330 38.264 38.460 0.224 0.000 0.976 174 Y HN 0.196 nan 8.280 nan 0.000 0.505 175 N N 0.027 118.768 118.700 0.067 0.000 2.244 175 N HA -0.165 24.831 4.740 33.760 0.000 0.183 175 N C 1.860 177.397 175.510 0.045 0.000 1.016 175 N CA 1.717 54.774 53.050 0.012 0.000 0.866 175 N CB -0.272 38.342 38.487 0.212 0.000 0.980 175 N HN 0.488 nan 8.380 nan 0.000 0.430 176 M N 0.275 119.893 119.600 0.030 0.000 2.080 176 M HA -0.101 24.635 4.480 33.760 0.000 0.260 176 M C 2.331 178.620 176.300 -0.018 0.000 1.068 176 M CA 1.717 57.024 55.300 0.012 0.000 1.109 176 M CB -0.630 31.965 32.600 -0.009 0.000 1.342 176 M HN 0.140 nan 8.290 nan 0.000 0.405 177 G N 0.435 109.184 108.800 -0.085 0.000 2.446 177 G HA2 -0.201 24.015 3.960 33.760 0.000 0.217 177 G HA3 -0.201 24.015 3.960 33.760 0.000 0.217 177 G C 1.651 176.460 174.900 -0.152 0.000 1.168 177 G CA 0.780 45.812 45.100 -0.113 0.000 0.771 177 G HN 0.239 nan 8.290 nan 0.000 0.551 178 K N 0.196 120.428 120.400 -0.280 0.000 2.097 178 K HA -0.032 24.544 4.320 33.760 0.000 0.205 178 K C 2.078 178.568 176.600 -0.183 0.000 1.050 178 K CA 0.744 56.864 56.287 -0.278 0.000 0.938 178 K CB -0.610 31.629 32.500 -0.434 0.000 0.718 178 K HN 0.435 nan 8.250 nan 0.000 0.442 179 H N 0.470 119.463 119.070 -0.129 0.000 2.353 179 H HA -0.035 24.779 4.556 33.763 0.000 0.300 179 H C 1.944 177.230 175.328 -0.070 0.000 1.090 179 H CA 1.538 57.539 56.048 -0.079 0.000 1.327 179 H CB 0.107 29.833 29.762 -0.060 0.000 1.383 179 H HN 0.194 nan 8.280 nan 0.000 0.508 180 A N 1.058 123.906 122.820 0.047 0.000 1.940 180 A HA -0.159 24.417 4.320 33.760 0.000 0.219 180 A C 2.471 180.042 177.584 -0.022 0.000 1.176 180 A CA 1.300 53.335 52.037 -0.004 0.000 0.631 180 A CB -0.715 18.266 19.000 -0.032 0.000 0.814 180 A HN 0.284 nan 8.150 nan 0.000 0.446 181 L N -0.221 120.977 121.223 -0.043 0.000 2.093 181 L HA -0.080 24.516 4.340 33.760 0.000 0.208 181 L C 2.392 179.235 176.870 -0.045 0.000 1.085 181 L CA 1.589 56.401 54.840 -0.046 0.000 0.755 181 L CB -0.444 41.572 42.059 -0.072 0.000 0.904 181 L HN 0.166 nan 8.230 nan 0.000 0.435 182 V N -0.207 119.671 119.914 -0.059 0.000 2.295 182 V HA -0.214 24.162 4.120 33.760 0.000 0.246 182 V C 2.609 178.691 176.094 -0.019 0.000 1.049 182 V CA 1.784 64.054 62.300 -0.051 0.000 1.024 182 V CB -1.600 30.180 31.823 -0.071 0.000 0.648 182 V HN 0.599 nan 8.190 nan 0.000 0.447 183 G N -0.027 108.770 108.800 -0.004 0.000 2.440 183 G HA2 -0.284 23.931 3.960 33.760 0.000 0.218 183 G HA3 -0.284 23.931 3.960 33.760 0.000 0.218 183 G C 1.592 176.495 174.900 0.005 0.000 1.154 183 G CA 1.278 46.379 45.100 0.003 0.000 0.767 183 G HN 0.445 nan 8.290 nan 0.000 0.552 184 L N 1.041 122.269 121.223 0.007 0.000 2.017 184 L HA -0.032 24.564 4.340 33.760 0.000 0.208 184 L C 2.895 179.778 176.870 0.020 0.000 1.073 184 L CA 2.755 57.616 54.840 0.035 0.000 0.745 184 L CB -1.130 40.962 42.059 0.054 0.000 0.894 184 L HN 0.201 nan 8.230 nan 0.000 0.432 185 T N -0.475 114.076 114.554 -0.004 0.000 2.699 185 T HA -0.252 24.354 4.350 33.760 0.000 0.268 185 T C 1.812 176.506 174.700 -0.010 0.000 1.036 185 T CA 2.026 64.115 62.100 -0.017 0.000 1.147 185 T CB -0.244 68.605 68.868 -0.030 0.000 0.862 185 T HN 0.527 nan 8.240 nan 0.000 0.446 186 Q N 0.492 120.290 119.800 -0.004 0.000 2.049 186 Q HA -0.015 24.581 4.340 33.760 0.000 0.198 186 Q C 2.835 178.841 176.000 0.009 0.000 0.971 186 Q CA 1.336 57.139 55.803 -0.000 0.000 0.833 186 Q CB -0.208 28.531 28.738 0.001 0.000 0.896 186 Q HN 0.377 nan 8.270 nan 0.000 0.434 187 S N 0.907 116.618 115.700 0.019 0.000 2.368 187 S HA -0.165 24.561 4.470 33.760 0.000 0.225 187 S C 2.056 176.680 174.600 0.040 0.000 1.030 187 S CA 1.150 59.368 58.200 0.032 0.000 0.999 187 S CB -0.268 62.957 63.200 0.041 0.000 0.844 187 S HN 0.489 nan 8.310 nan 0.000 0.459 188 A N 1.310 124.153 122.820 0.039 0.000 1.929 188 A HA 0.242 24.818 4.320 33.760 0.000 0.216 188 A C 2.321 179.918 177.584 0.022 0.000 1.176 188 A CA 1.478 53.534 52.037 0.032 0.000 0.628 188 A CB -0.955 18.056 19.000 0.019 0.000 0.816 188 A HN 0.492 nan 8.150 nan 0.000 0.444 189 A N -0.040 122.785 122.820 0.008 0.000 1.883 189 A HA -0.091 24.485 4.320 33.760 0.000 0.217 189 A C 2.180 179.771 177.584 0.012 0.000 1.186 189 A CA 1.542 53.579 52.037 0.000 0.000 0.624 189 A CB -0.637 18.353 19.000 -0.017 0.000 0.822 189 A HN 0.467 nan 8.150 nan 0.000 0.444 190 L N -1.095 120.137 121.223 0.016 0.000 2.017 190 L HA -0.217 24.379 4.340 33.760 0.000 0.208 190 L C 2.741 179.640 176.870 0.047 0.000 1.073 190 L CA 2.087 56.940 54.840 0.022 0.000 0.745 190 L CB -0.347 41.725 42.059 0.022 0.000 0.894 190 L HN 0.641 nan 8.230 nan 0.000 0.432 191 E N -0.036 120.203 120.200 0.064 0.000 2.230 191 E HA -0.116 24.490 4.350 33.760 0.000 0.192 191 E C 2.106 178.809 176.600 0.173 0.000 0.987 191 E CA 0.446 56.907 56.400 0.101 0.000 0.841 191 E CB 0.198 29.949 29.700 0.085 0.000 0.783 191 E HN 0.466 nan 8.360 nan 0.000 0.481 192 L N 0.092 121.400 121.223 0.140 0.000 2.567 192 L HA 0.238 24.834 4.340 33.760 0.000 0.225 192 L C 2.355 179.367 176.870 0.238 0.000 1.119 192 L CA 0.285 55.253 54.840 0.212 0.000 0.871 192 L CB -0.041 42.069 42.059 0.085 0.000 1.036 192 L HN 0.153 nan 8.230 nan 0.000 0.459 193 A N 1.605 124.502 122.820 0.128 0.000 1.892 193 A HA -0.159 24.417 4.320 33.760 0.000 0.218 193 A C -0.050 177.572 177.584 0.063 0.000 1.188 193 A CA 1.780 53.857 52.037 0.067 0.000 0.631 193 A CB -1.749 17.257 19.000 0.010 0.000 0.822 193 A HN 0.284 nan 8.150 nan 0.000 0.447 194 P HA -0.133 nan 4.420 nan 0.000 0.221 194 P C 0.387 177.585 177.300 -0.170 0.000 1.145 194 P CA 1.028 64.068 63.100 -0.099 0.000 0.795 194 P CB -0.188 31.389 31.700 -0.204 0.000 0.775 195 Y N -1.663 118.647 120.300 0.016 0.000 2.466 195 Y HA 0.347 25.152 4.550 33.758 0.000 0.272 195 Y C 1.868 177.786 175.900 0.030 0.000 1.169 195 Y CA 0.423 58.536 58.100 0.022 0.000 1.285 195 Y CB -0.625 37.853 38.460 0.030 0.000 1.078 195 Y HN -0.029 nan 8.280 nan 0.000 0.523 196 G N 1.095 109.982 108.800 0.144 0.000 2.153 196 G HA2 -0.313 23.903 3.960 33.760 0.000 0.252 196 G HA3 -0.313 23.903 3.960 33.760 0.000 0.252 196 G C -0.034 174.939 174.900 0.120 0.000 0.994 196 G CA 0.108 45.268 45.100 0.100 0.000 0.698 196 G HN 0.366 nan 8.290 nan 0.000 0.521 197 I N 1.020 121.685 120.570 0.157 0.000 2.297 197 I HA 0.352 24.778 4.170 33.760 0.000 0.291 197 I C 0.988 177.153 176.117 0.080 0.000 1.033 197 I CA -0.722 60.673 61.300 0.157 0.000 1.253 197 I CB 0.814 38.947 38.000 0.222 0.000 1.396 197 I HN 0.038 nan 8.210 nan 0.000 0.476 198 R N 4.861 125.384 120.500 0.037 0.000 2.490 198 R HA 0.639 25.235 4.340 33.760 0.000 0.278 198 R C -0.989 175.287 176.300 -0.040 0.000 1.069 198 R CA -0.614 55.479 56.100 -0.012 0.000 1.080 198 R CB 1.565 31.845 30.300 -0.034 0.000 1.030 198 R HN 0.336 nan 8.270 nan 0.000 0.491 199 V N 3.361 123.246 119.914 -0.048 0.000 2.482 199 V HA 0.361 24.737 4.120 33.760 0.000 0.295 199 V C -0.563 175.497 176.094 -0.057 0.000 1.026 199 V CA -0.894 61.367 62.300 -0.065 0.000 0.856 199 V CB 1.470 33.263 31.823 -0.051 0.000 1.001 199 V HN 0.802 nan 8.190 nan 0.000 0.424 200 N N 2.134 120.795 118.700 -0.066 0.000 2.697 200 N HA 0.790 25.785 4.740 33.760 0.000 0.272 200 N C -0.336 175.145 175.510 -0.049 0.000 1.381 200 N CA -0.382 52.640 53.050 -0.048 0.000 0.797 200 N CB 2.876 41.337 38.487 -0.043 0.000 1.523 200 N HN 0.802 nan 8.380 nan 0.000 0.518 201 G N -0.622 108.158 108.800 -0.034 0.000 2.619 201 G HA2 0.604 24.820 3.960 33.760 0.000 0.296 201 G HA3 0.604 24.820 3.960 33.760 0.000 0.296 201 G C -1.496 173.392 174.900 -0.021 0.000 1.334 201 G CA -0.328 44.749 45.100 -0.037 0.000 0.934 201 G HN 0.250 nan 8.290 nan 0.000 0.476 202 V N 0.312 120.210 119.914 -0.028 0.000 2.487 202 V HA 0.706 25.082 4.120 33.760 0.000 0.298 202 V C 0.073 176.145 176.094 -0.037 0.000 1.028 202 V CA -0.690 61.598 62.300 -0.021 0.000 0.860 202 V CB 1.595 33.409 31.823 -0.016 0.000 0.991 202 V HN 1.193 nan 8.190 nan 0.000 0.427 203 A N 7.170 129.968 122.820 -0.037 0.000 2.508 203 A HA 0.817 25.393 4.320 33.760 0.000 0.336 203 A C -2.759 174.794 177.584 -0.052 0.000 1.360 203 A CA -1.624 50.382 52.037 -0.051 0.000 0.841 203 A CB 0.509 19.477 19.000 -0.052 0.000 1.136 203 A HN 0.593 nan 8.150 nan 0.000 0.489 204 P HA 0.273 nan 4.420 nan 0.000 0.272 204 P C 0.991 178.240 177.300 -0.085 0.000 1.230 204 P CA 0.239 63.295 63.100 -0.073 0.000 0.788 204 P CB 1.246 32.891 31.700 -0.093 0.000 0.949 205 G N 0.505 109.258 108.800 -0.080 0.000 2.548 205 G HA2 0.130 24.346 3.960 33.760 0.000 0.221 205 G HA3 0.130 24.346 3.960 33.760 0.000 0.221 205 G C -0.367 174.441 174.900 -0.153 0.000 1.796 205 G CA 0.158 45.206 45.100 -0.086 0.000 0.889 205 G HN 0.521 nan 8.290 nan 0.000 0.599 206 V N 1.093 120.933 119.914 -0.124 0.000 2.347 206 V HA 0.635 25.011 4.120 33.760 0.000 0.280 206 V C 0.189 176.212 176.094 -0.118 0.000 1.021 206 V CA 0.045 62.240 62.300 -0.175 0.000 0.847 206 V CB 0.980 32.728 31.823 -0.125 0.000 0.990 206 V HN 0.525 nan 8.190 nan 0.000 0.444 207 S N 5.576 121.189 115.700 -0.146 0.000 3.617 207 S HA 0.577 25.303 4.470 33.760 0.000 0.220 207 S C 0.061 174.597 174.600 -0.106 0.000 1.040 207 S CA -0.698 57.439 58.200 -0.103 0.000 1.454 207 S CB 0.418 63.559 63.200 -0.098 0.000 1.045 207 S HN 0.672 nan 8.310 nan 0.000 0.658 208 L N 3.190 124.358 121.223 -0.091 0.000 2.584 208 L HA 0.100 24.696 4.340 33.760 0.000 0.272 208 L C -0.180 176.632 176.870 -0.098 0.000 1.195 208 L CA -0.459 54.337 54.840 -0.073 0.000 0.920 208 L CB -0.085 41.941 42.059 -0.056 0.000 1.173 208 L HN 0.461 nan 8.230 nan 0.000 0.489 209 L N 5.500 126.679 121.223 -0.072 0.000 2.464 209 L HA 0.291 24.887 4.340 33.760 0.000 0.264 209 L C -1.713 175.134 176.870 -0.038 0.000 1.199 209 L CA -1.506 53.288 54.840 -0.076 0.000 0.818 209 L CB -0.273 41.770 42.059 -0.027 0.000 1.102 209 L HN 0.358 nan 8.230 nan 0.000 0.473 210 P HA 0.011 nan 4.420 nan 0.000 0.268 210 P C 1.093 178.419 177.300 0.042 0.000 1.205 210 P CA -0.260 62.866 63.100 0.042 0.000 0.771 210 P CB 0.475 32.242 31.700 0.111 0.000 0.858 211 V N 1.145 121.083 119.914 0.041 0.000 2.392 211 V HA -0.246 24.130 4.120 33.760 0.000 0.249 211 V C 1.840 177.958 176.094 0.040 0.000 1.059 211 V CA 2.040 64.360 62.300 0.034 0.000 1.051 211 V CB -2.038 29.802 31.823 0.029 0.000 0.658 211 V HN 0.518 nan 8.190 nan 0.000 0.455 212 A N -0.330 122.520 122.820 0.051 0.000 2.168 212 A HA 0.229 24.805 4.320 33.760 0.000 0.215 212 A C 1.457 179.076 177.584 0.057 0.000 1.152 212 A CA 0.902 52.969 52.037 0.050 0.000 0.716 212 A CB -0.469 18.563 19.000 0.053 0.000 0.794 212 A HN 0.671 nan 8.150 nan 0.000 0.465 213 M N 0.811 120.451 119.600 0.066 0.000 2.217 213 M HA 0.419 25.155 4.480 33.760 0.000 0.354 213 M C 0.586 176.925 176.300 0.066 0.000 1.225 213 M CA -0.125 55.222 55.300 0.078 0.000 1.137 213 M CB 0.710 33.365 32.600 0.092 0.000 1.576 213 M HN 0.257 nan 8.290 nan 0.000 0.461 214 G N 2.526 111.367 108.800 0.068 0.000 2.503 214 G HA2 0.099 24.314 3.960 33.760 0.000 0.257 214 G HA3 0.099 24.314 3.960 33.760 0.000 0.257 214 G C 0.282 175.218 174.900 0.060 0.000 1.214 214 G CA -0.406 44.727 45.100 0.055 0.000 0.839 214 G HN 0.941 nan 8.290 nan 0.000 0.559 215 E N 0.281 120.509 120.200 0.047 0.000 2.160 215 E HA -0.170 24.436 4.350 33.760 0.000 0.195 215 E C 2.116 178.746 176.600 0.050 0.000 0.991 215 E CA 1.714 58.142 56.400 0.046 0.000 0.810 215 E CB 0.013 29.733 29.700 0.032 0.000 0.742 215 E HN 0.753 nan 8.360 nan 0.000 0.466 216 E N 0.060 120.286 120.200 0.044 0.000 2.051 216 E HA -0.250 24.356 4.350 33.760 0.000 0.192 216 E C 1.994 178.623 176.600 0.049 0.000 0.991 216 E CA 1.352 57.773 56.400 0.036 0.000 0.799 216 E CB -0.106 29.610 29.700 0.026 0.000 0.748 216 E HN 0.358 nan 8.360 nan 0.000 0.449 217 E N 0.328 120.573 120.200 0.076 0.000 2.077 217 E HA -0.210 24.396 4.350 33.760 0.000 0.193 217 E C 1.918 178.639 176.600 0.202 0.000 0.989 217 E CA 1.093 57.566 56.400 0.122 0.000 0.800 217 E CB 0.142 29.934 29.700 0.153 0.000 0.746 217 E HN 0.134 nan 8.360 nan 0.000 0.452 218 K N 0.423 120.925 120.400 0.169 0.000 2.032 218 K HA -0.173 24.403 4.320 33.760 0.000 0.209 218 K C 1.845 178.542 176.600 0.163 0.000 1.048 218 K CA 1.608 58.002 56.287 0.178 0.000 0.927 218 K CB -0.108 32.453 32.500 0.102 0.000 0.712 218 K HN 0.141 nan 8.250 nan 0.000 0.441 219 D N 0.765 121.221 120.400 0.095 0.000 2.178 219 D HA -0.105 24.791 4.640 33.760 0.000 0.201 219 D C 1.681 178.004 176.300 0.038 0.000 0.980 219 D CA 1.068 55.104 54.000 0.060 0.000 0.842 219 D CB 0.019 40.838 40.800 0.033 0.000 0.948 219 D HN 0.176 nan 8.370 nan 0.000 0.472 220 K N -0.412 119.993 120.400 0.009 0.000 2.032 220 K HA -0.165 24.411 4.320 33.760 0.000 0.209 220 K C 2.184 178.696 176.600 -0.147 0.000 1.048 220 K CA 1.139 57.363 56.287 -0.104 0.000 0.927 220 K CB -0.202 32.187 32.500 -0.186 0.000 0.712 220 K HN 0.227 nan 8.250 nan 0.000 0.441 221 W N 1.117 122.415 121.300 -0.004 0.000 2.355 221 W HA -0.105 24.811 4.660 33.761 0.000 0.309 221 W C 2.412 178.922 176.519 -0.016 0.000 1.206 221 W CA 0.884 58.222 57.345 -0.011 0.000 1.284 221 W CB -0.145 29.307 29.460 -0.013 0.000 1.145 221 W HN 0.017 nan 8.180 nan 0.000 0.502 222 R N 0.134 120.764 120.500 0.217 0.000 2.096 222 R HA -0.177 24.419 4.340 33.760 0.000 0.240 222 R C 2.077 178.417 176.300 0.067 0.000 1.139 222 R CA 1.776 57.947 56.100 0.117 0.000 0.952 222 R CB -0.583 29.764 30.300 0.078 0.000 0.854 222 R HN 0.170 nan 8.270 nan 0.000 0.436 223 R N 0.639 121.159 120.500 0.033 0.000 2.241 223 R HA -0.087 24.509 4.340 33.760 0.000 0.224 223 R C 1.757 178.049 176.300 -0.013 0.000 1.101 223 R CA 0.997 57.096 56.100 -0.001 0.000 0.995 223 R CB -0.001 30.285 30.300 -0.024 0.000 0.870 223 R HN 0.236 nan 8.270 nan 0.000 0.463 224 K N 0.145 120.542 120.400 -0.004 0.000 2.366 224 K HA 0.038 24.614 4.320 33.760 0.000 0.198 224 K C 0.253 176.864 176.600 0.017 0.000 1.044 224 K CA 0.391 56.671 56.287 -0.012 0.000 0.973 224 K CB 0.447 32.942 32.500 -0.009 0.000 0.767 224 K HN -0.074 nan 8.250 nan 0.000 0.475 225 V N 3.270 123.207 119.914 0.039 0.000 2.389 225 V HA 0.048 24.424 4.120 33.760 0.000 0.264 225 V C -1.723 174.376 176.094 0.008 0.000 1.049 225 V CA -1.286 61.033 62.300 0.033 0.000 0.932 225 V CB 1.041 32.889 31.823 0.041 0.000 1.011 225 V HN 0.020 nan 8.190 nan 0.000 0.475 226 P HA -0.109 nan 4.420 nan 0.000 0.215 226 P C 0.647 177.942 177.300 -0.007 0.000 1.153 226 P CA 0.630 63.723 63.100 -0.011 0.000 0.853 226 P CB 0.206 31.895 31.700 -0.017 0.000 0.788 227 L N -0.206 121.014 121.223 -0.005 0.000 2.387 227 L HA 0.440 25.036 4.340 33.760 0.000 0.267 227 L C 1.078 177.947 176.870 -0.003 0.000 1.197 227 L CA 0.441 55.277 54.840 -0.006 0.000 1.070 227 L CB -1.248 40.806 42.059 -0.008 0.000 1.349 227 L HN 0.291 nan 8.230 nan 0.000 0.422 228 G N 2.266 111.065 108.800 -0.002 0.000 2.175 228 G HA2 -0.267 23.949 3.960 33.760 0.000 0.244 228 G HA3 -0.267 23.949 3.960 33.760 0.000 0.244 228 G C 0.554 175.456 174.900 0.004 0.000 0.982 228 G CA -0.093 45.007 45.100 -0.000 0.000 0.641 228 G HN 0.521 nan 8.290 nan 0.000 0.527 229 R N -0.982 119.523 120.500 0.007 0.000 3.322 229 R HA -0.211 24.385 4.340 33.760 0.000 0.253 229 R C 0.749 177.061 176.300 0.021 0.000 0.987 229 R CA 2.046 58.154 56.100 0.014 0.000 0.666 229 R CB -2.314 27.990 30.300 0.007 0.000 1.072 229 R HN 1.297 nan 8.270 nan 0.000 0.447 230 R N -0.871 119.642 120.500 0.023 0.000 2.710 230 R HA 0.362 24.957 4.340 33.760 0.000 0.270 230 R C -0.255 176.058 176.300 0.021 0.000 1.021 230 R CA -1.186 54.928 56.100 0.023 0.000 0.889 230 R CB 1.440 31.747 30.300 0.012 0.000 1.243 230 R HN 0.047 nan 8.270 nan 0.000 0.464 231 E N 1.822 122.032 120.200 0.017 0.000 2.373 231 E HA 0.309 24.915 4.350 33.760 0.000 0.263 231 E C -0.411 176.181 176.600 -0.013 0.000 1.073 231 E CA -0.389 56.011 56.400 -0.001 0.000 0.894 231 E CB 1.040 30.732 29.700 -0.013 0.000 1.008 231 E HN 0.650 nan 8.360 nan 0.000 0.420 232 A N 2.588 125.392 122.820 -0.026 0.000 2.511 232 A HA 0.203 24.779 4.320 33.760 0.000 0.242 232 A C 0.593 178.160 177.584 -0.028 0.000 1.069 232 A CA 0.161 52.181 52.037 -0.028 0.000 0.763 232 A CB -0.197 18.781 19.000 -0.036 0.000 1.001 232 A HN 0.735 nan 8.150 nan 0.000 0.498 233 S N 1.910 117.598 115.700 -0.021 0.000 2.593 233 S HA 0.435 25.161 4.470 33.760 0.000 0.269 233 S C 1.323 175.909 174.600 -0.023 0.000 1.334 233 S CA -0.165 58.023 58.200 -0.020 0.000 1.015 233 S CB 1.120 64.312 63.200 -0.013 0.000 0.912 233 S HN 1.608 nan 8.310 nan 0.000 0.541 234 A N 0.656 123.463 122.820 -0.022 0.000 1.940 234 A HA -0.122 24.454 4.320 33.760 0.000 0.219 234 A C 2.128 179.702 177.584 -0.016 0.000 1.176 234 A CA 1.693 53.716 52.037 -0.023 0.000 0.631 234 A CB -1.095 17.893 19.000 -0.019 0.000 0.814 234 A HN 1.004 nan 8.150 nan 0.000 0.446 235 E N -0.399 119.795 120.200 -0.011 0.000 2.110 235 E HA -0.246 24.360 4.350 33.760 0.000 0.193 235 E C 2.145 178.741 176.600 -0.007 0.000 0.988 235 E CA 1.290 57.687 56.400 -0.006 0.000 0.804 235 E CB -0.132 29.567 29.700 -0.002 0.000 0.745 235 E HN 0.782 nan 8.360 nan 0.000 0.458 236 Q N -0.086 119.707 119.800 -0.012 0.000 2.124 236 Q HA -0.163 24.433 4.340 33.760 0.000 0.202 236 Q C 2.214 178.205 176.000 -0.014 0.000 0.977 236 Q CA 1.082 56.877 55.803 -0.014 0.000 0.850 236 Q CB 0.036 28.763 28.738 -0.018 0.000 0.901 236 Q HN 0.358 nan 8.270 nan 0.000 0.429 237 I N 0.631 121.190 120.570 -0.019 0.000 2.179 237 I HA -0.212 24.214 4.170 33.760 0.000 0.242 237 I C 2.357 178.467 176.117 -0.011 0.000 1.088 237 I CA 1.313 62.601 61.300 -0.021 0.000 1.357 237 I CB -1.613 36.367 38.000 -0.032 0.000 1.051 237 I HN 0.116 nan 8.210 nan 0.000 0.409 238 A N 0.609 123.423 122.820 -0.010 0.000 1.940 238 A HA -0.225 24.351 4.320 33.760 0.000 0.219 238 A C 1.993 179.582 177.584 0.009 0.000 1.176 238 A CA 1.893 53.926 52.037 -0.006 0.000 0.631 238 A CB -0.626 18.370 19.000 -0.006 0.000 0.814 238 A HN 0.365 nan 8.150 nan 0.000 0.446 239 D N 0.074 120.482 120.400 0.014 0.000 2.123 239 D HA -0.101 24.795 4.640 33.760 0.000 0.196 239 D C 2.203 178.541 176.300 0.063 0.000 0.992 239 D CA 1.608 55.627 54.000 0.031 0.000 0.833 239 D CB -0.344 40.464 40.800 0.013 0.000 0.954 239 D HN 0.451 nan 8.370 nan 0.000 0.455 240 A N 0.451 123.301 122.820 0.050 0.000 1.929 240 A HA -0.075 24.501 4.320 33.760 0.000 0.216 240 A C 2.536 180.192 177.584 0.119 0.000 1.176 240 A CA 0.825 52.918 52.037 0.094 0.000 0.628 240 A CB -0.558 18.470 19.000 0.047 0.000 0.816 240 A HN 0.127 nan 8.150 nan 0.000 0.444 241 V N 0.020 119.962 119.914 0.046 0.000 2.287 241 V HA -0.276 24.100 4.120 33.760 0.000 0.248 241 V C 2.370 178.464 176.094 0.000 0.000 1.053 241 V CA 2.121 64.423 62.300 0.005 0.000 1.027 241 V CB -0.733 31.069 31.823 -0.034 0.000 0.646 241 V HN 0.502 nan 8.190 nan 0.000 0.447 242 I N -0.632 119.951 120.570 0.022 0.000 2.286 242 I HA -0.217 24.209 4.170 33.760 0.000 0.248 242 I C 2.145 178.306 176.117 0.073 0.000 1.115 242 I CA 1.404 62.719 61.300 0.025 0.000 1.392 242 I CB -0.783 37.243 38.000 0.043 0.000 1.065 242 I HN 0.344 nan 8.210 nan 0.000 0.418 243 F N 0.954 120.900 119.950 -0.008 0.000 2.069 243 F HA -0.244 4.285 4.527 0.003 0.000 0.298 243 F C 2.227 178.029 175.800 0.004 0.000 1.113 243 F CA 1.808 59.809 58.000 0.002 0.000 1.214 243 F CB -0.620 38.380 39.000 -0.001 0.000 0.978 243 F HN -0.032 nan 8.300 nan 0.000 0.474 244 L N 0.104 121.202 121.223 -0.209 0.000 2.141 244 L HA -0.149 24.447 4.340 33.760 0.000 0.209 244 L C 2.453 179.182 176.870 -0.236 0.000 1.094 244 L CA 1.175 55.833 54.840 -0.305 0.000 0.763 244 L CB -0.742 41.262 42.059 -0.091 0.000 0.908 244 L HN 0.308 nan 8.230 nan 0.000 0.437 245 V N -3.582 116.243 119.914 -0.149 0.000 3.041 245 V HA 0.022 24.398 4.120 33.760 0.000 0.260 245 V C 1.477 177.541 176.094 -0.051 0.000 1.105 245 V CA 0.408 62.652 62.300 -0.093 0.000 1.125 245 V CB -0.669 31.091 31.823 -0.104 0.000 0.730 245 V HN 0.410 nan 8.190 nan 0.000 0.479 246 S N 0.748 116.388 115.700 -0.100 0.000 2.600 246 S HA 0.488 25.213 4.470 33.760 0.000 0.265 246 S C 1.481 176.031 174.600 -0.083 0.000 1.325 246 S CA 0.174 58.343 58.200 -0.052 0.000 1.002 246 S CB 0.936 64.117 63.200 -0.032 0.000 0.921 246 S HN 0.668 nan 8.310 nan 0.000 0.554 247 G N 0.469 109.252 108.800 -0.028 0.000 2.498 247 G HA2 -0.093 24.123 3.960 33.760 0.000 0.219 247 G HA3 -0.093 24.123 3.960 33.760 0.000 0.219 247 G C 1.177 176.061 174.900 -0.028 0.000 1.119 247 G CA 0.559 45.646 45.100 -0.021 0.000 0.766 247 G HN 0.725 nan 8.290 nan 0.000 0.552 248 S N 0.166 115.845 115.700 -0.035 0.000 2.603 248 S HA 0.253 24.979 4.470 33.760 0.000 0.229 248 S C 1.726 176.256 174.600 -0.116 0.000 0.972 248 S CA 0.638 58.848 58.200 0.016 0.000 0.935 248 S CB 0.145 63.458 63.200 0.189 0.000 0.769 248 S HN 0.563 nan 8.310 nan 0.000 0.536 249 A N 0.207 122.842 122.820 -0.307 0.000 2.610 249 A HA 0.346 24.922 4.320 33.760 0.000 0.291 249 A C 1.174 178.681 177.584 -0.129 0.000 1.116 249 A CA -0.390 51.429 52.037 -0.363 0.000 0.963 249 A CB 0.085 18.628 19.000 -0.761 0.000 1.220 249 A HN 0.307 nan 8.150 nan 0.000 0.530 250 Q N -1.497 118.281 119.800 -0.036 0.000 2.488 250 Q HA -0.055 24.541 4.340 33.760 0.000 0.211 250 Q C 0.729 176.785 176.000 0.093 0.000 0.967 250 Q CA 0.939 56.751 55.803 0.016 0.000 0.926 250 Q CB -0.065 28.689 28.738 0.027 0.000 0.992 250 Q HN 0.816 nan 8.270 nan 0.000 0.506 251 Y N -0.254 120.031 120.300 -0.025 0.000 2.458 251 Y HA 0.240 25.038 4.550 33.747 0.000 0.256 251 Y C 0.030 175.927 175.900 -0.005 0.000 1.159 251 Y CA -0.266 57.830 58.100 -0.006 0.000 1.261 251 Y CB 0.716 39.180 38.460 0.007 0.000 1.119 251 Y HN -0.112 nan 8.280 nan 0.000 0.524 252 I N 1.068 121.645 120.570 0.012 0.000 2.312 252 I HA 0.229 24.655 4.170 33.760 0.000 0.291 252 I C 0.058 176.131 176.117 -0.073 0.000 1.031 252 I CA -0.027 61.260 61.300 -0.022 0.000 1.293 252 I CB 1.069 39.069 38.000 -0.000 0.000 1.403 252 I HN -0.068 nan 8.210 nan 0.000 0.484 253 T N 3.622 118.121 114.554 -0.090 0.000 2.956 253 T HA 0.531 25.137 4.350 33.760 0.000 0.312 253 T C 0.382 175.047 174.700 -0.057 0.000 1.151 253 T CA 0.315 62.370 62.100 -0.076 0.000 1.024 253 T CB 1.467 70.282 68.868 -0.087 0.000 1.140 253 T HN 0.937 nan 8.240 nan 0.000 0.473 254 G N 2.447 111.223 108.800 -0.040 0.000 2.148 254 G HA2 -0.204 24.012 3.960 33.760 0.000 0.254 254 G HA3 -0.204 24.012 3.960 33.760 0.000 0.254 254 G C 0.116 175.006 174.900 -0.016 0.000 0.981 254 G CA 0.409 45.493 45.100 -0.027 0.000 0.670 254 G HN 0.951 nan 8.290 nan 0.000 0.528 255 S N -0.248 115.445 115.700 -0.011 0.000 2.489 255 S HA 0.722 25.448 4.470 33.760 0.000 0.291 255 S C 0.225 174.827 174.600 0.004 0.000 1.151 255 S CA -0.433 57.771 58.200 0.006 0.000 1.082 255 S CB 1.461 64.680 63.200 0.031 0.000 1.019 255 S HN 0.368 nan 8.310 nan 0.000 0.492 256 I N 3.504 124.076 120.570 0.002 0.000 2.382 256 I HA 0.375 24.801 4.170 33.760 0.000 0.285 256 I C -0.689 175.431 176.117 0.005 0.000 1.007 256 I CA -0.354 60.943 61.300 -0.006 0.000 1.142 256 I CB 1.029 39.014 38.000 -0.025 0.000 1.289 256 I HN 0.448 nan 8.210 nan 0.000 0.453 257 I N 6.824 127.404 120.570 0.015 0.000 2.301 257 I HA 0.206 24.632 4.170 33.760 0.000 0.292 257 I C 0.362 176.478 176.117 -0.002 0.000 1.046 257 I CA -0.602 60.710 61.300 0.019 0.000 1.282 257 I CB 0.490 38.520 38.000 0.050 0.000 1.409 257 I HN 0.452 nan 8.210 nan 0.000 0.484 258 K N 5.190 125.584 120.400 -0.010 0.000 2.412 258 K HA 0.264 24.840 4.320 33.760 0.000 0.281 258 K C -0.538 176.050 176.600 -0.021 0.000 1.027 258 K CA -0.115 56.161 56.287 -0.019 0.000 0.989 258 K CB 1.171 33.660 32.500 -0.017 0.000 0.935 258 K HN 0.364 nan 8.250 nan 0.000 0.475 259 V N 4.325 124.224 119.914 -0.026 0.000 2.313 259 V HA 0.042 24.418 4.120 33.760 0.000 0.262 259 V C -0.227 175.849 176.094 -0.030 0.000 1.011 259 V CA -0.428 61.855 62.300 -0.028 0.000 0.858 259 V CB 0.444 32.250 31.823 -0.027 0.000 1.104 259 V HN 0.901 nan 8.190 nan 0.000 0.456 260 D N 1.453 121.839 120.400 -0.024 0.000 2.539 260 D HA 0.146 25.042 4.640 33.760 0.000 0.232 260 D C 1.341 177.635 176.300 -0.009 0.000 1.256 260 D CA 0.417 54.405 54.000 -0.020 0.000 0.810 260 D CB 0.687 41.476 40.800 -0.018 0.000 1.090 260 D HN 0.597 nan 8.370 nan 0.000 0.519 261 G N 0.595 109.388 108.800 -0.012 0.000 2.258 261 G HA2 -0.097 24.119 3.960 33.760 0.000 0.274 261 G HA3 -0.097 24.119 3.960 33.760 0.000 0.274 261 G C 1.278 176.176 174.900 -0.003 0.000 1.021 261 G CA 0.832 45.927 45.100 -0.007 0.000 0.798 261 G HN 1.449 nan 8.290 nan 0.000 0.507 262 G N -1.803 106.995 108.800 -0.004 0.000 2.176 262 G HA2 -0.185 24.031 3.960 33.760 0.000 0.253 262 G HA3 -0.185 24.031 3.960 33.760 0.000 0.253 262 G C 1.204 176.107 174.900 0.005 0.000 0.979 262 G CA 1.066 46.165 45.100 -0.002 0.000 0.641 262 G HN 1.573 nan 8.290 nan 0.000 0.530 263 L N 2.197 123.430 121.223 0.016 0.000 2.013 263 L HA -0.045 24.551 4.340 33.760 0.000 0.212 263 L C 2.931 179.825 176.870 0.039 0.000 1.073 263 L CA 3.459 58.322 54.840 0.038 0.000 0.753 263 L CB -0.600 41.497 42.059 0.064 0.000 0.890 263 L HN 0.830 nan 8.230 nan 0.000 0.432 264 S N -1.622 114.096 115.700 0.030 0.000 2.507 264 S HA -0.085 24.641 4.470 33.760 0.000 0.235 264 S C 1.786 176.404 174.600 0.030 0.000 0.988 264 S CA 0.957 59.177 58.200 0.034 0.000 0.944 264 S CB -0.763 62.450 63.200 0.021 0.000 0.762 264 S HN 0.532 nan 8.310 nan 0.000 0.526 265 L N 1.194 122.427 121.223 0.018 0.000 2.492 265 L HA 0.244 24.840 4.340 33.760 0.000 0.223 265 L C 0.069 176.941 176.870 0.002 0.000 1.132 265 L CA -0.077 54.772 54.840 0.015 0.000 0.850 265 L CB -0.113 41.949 42.059 0.006 0.000 0.966 265 L HN 0.182 nan 8.230 nan 0.000 0.454 266 V N 0.774 120.676 119.914 -0.019 0.000 2.385 266 V HA 0.071 24.447 4.120 33.760 0.000 0.269 266 V C 0.169 176.220 176.094 -0.072 0.000 1.043 266 V CA -0.810 61.430 62.300 -0.100 0.000 0.906 266 V CB 0.334 32.098 31.823 -0.097 0.000 0.995 266 V HN 0.365 nan 8.190 nan 0.000 0.467 267 H N 3.555 122.633 119.070 0.013 0.000 2.660 267 H HA 0.682 25.494 4.556 33.760 0.000 0.374 267 H C 0.518 175.849 175.328 0.005 0.000 1.291 267 H CA 0.009 56.064 56.048 0.012 0.000 1.437 267 H CB 0.293 30.060 29.762 0.009 0.000 1.509 267 H HN 0.730 nan 8.280 nan 0.000 0.614 268 A N 0.000 122.966 122.820 0.244 0.000 2.254 268 A HA 0.000 24.576 4.320 33.760 0.000 0.244 268 A CA 0.000 52.125 52.037 0.146 0.000 0.836 268 A CB 0.000 19.057 19.000 0.094 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486