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 2qrs_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGAYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRWEP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.689 174.900 -0.352 0.000 0.946 1 G CA 0.000 44.988 45.100 -0.186 0.000 0.502 2 P HA 0.322 nan 4.420 nan 0.000 0.285 2 P C -1.001 175.972 177.300 -0.544 0.000 1.282 2 P CA 0.293 63.240 63.100 -0.255 0.000 0.778 2 P CB 0.613 32.257 31.700 -0.092 0.000 1.222 3 H N -2.641 116.450 119.070 0.035 0.000 3.014 3 H HA 0.440 4.993 4.556 -0.004 0.000 0.337 3 H C -0.665 174.703 175.328 0.067 0.000 1.320 3 H CA -0.436 55.636 56.048 0.039 0.000 1.128 3 H CB 1.756 31.532 29.762 0.023 0.000 1.862 3 H HN 0.567 nan 8.280 nan 0.000 0.536 4 S N 1.058 116.888 115.700 0.215 0.000 2.541 4 S HA 0.516 4.984 4.470 -0.004 0.000 0.271 4 S C -1.658 173.049 174.600 0.178 0.000 1.133 4 S CA -0.885 57.425 58.200 0.182 0.000 0.876 4 S CB 2.351 65.637 63.200 0.144 0.000 1.105 4 S HN 0.368 nan 8.310 nan 0.000 0.470 5 L N 2.077 123.422 121.223 0.202 0.000 2.342 5 L HA 0.724 5.062 4.340 -0.004 0.000 0.276 5 L C -0.768 176.228 176.870 0.210 0.000 0.997 5 L CA -0.236 54.731 54.840 0.212 0.000 0.838 5 L CB 0.998 43.242 42.059 0.308 0.000 1.224 5 L HN 0.898 nan 8.230 nan 0.000 0.416 6 R N 4.082 124.669 120.500 0.145 0.000 2.673 6 R HA 0.554 4.892 4.340 -0.004 0.000 0.281 6 R C -1.712 174.665 176.300 0.130 0.000 0.991 6 R CA -0.695 55.533 56.100 0.213 0.000 0.896 6 R CB 2.161 32.642 30.300 0.302 0.000 1.201 6 R HN 0.443 nan 8.270 nan 0.000 0.457 7 Y N 1.488 122.076 120.300 0.480 0.000 2.352 7 Y HA 0.441 4.988 4.550 -0.004 0.000 0.339 7 Y C -0.577 175.600 175.900 0.460 0.000 0.992 7 Y CA -0.623 57.745 58.100 0.446 0.000 1.100 7 Y CB 1.217 39.844 38.460 0.278 0.000 1.192 7 Y HN 0.379 nan 8.280 nan 0.000 0.458 8 F N 2.757 122.870 119.950 0.272 0.000 2.402 8 F HA 0.556 5.080 4.527 -0.005 0.000 0.355 8 F C -0.471 175.355 175.800 0.042 0.000 1.123 8 F CA -1.324 56.763 58.000 0.145 0.000 1.021 8 F CB 1.157 40.270 39.000 0.188 0.000 1.160 8 F HN 0.070 nan 8.300 nan 0.000 0.451 9 V N 2.736 122.677 119.914 0.045 0.000 2.513 9 V HA 0.655 4.773 4.120 -0.004 0.000 0.299 9 V C -0.231 175.741 176.094 -0.203 0.000 1.035 9 V CA -0.580 61.623 62.300 -0.162 0.000 0.889 9 V CB 2.070 33.736 31.823 -0.263 0.000 0.988 9 V HN 0.744 nan 8.190 nan 0.000 0.440 10 T N 3.380 117.760 114.554 -0.291 0.000 2.881 10 T HA 0.744 5.092 4.350 -0.004 0.000 0.290 10 T C -0.432 174.159 174.700 -0.182 0.000 1.000 10 T CA -0.401 61.592 62.100 -0.178 0.000 0.978 10 T CB 1.689 70.499 68.868 -0.096 0.000 0.997 10 T HN 0.954 nan 8.240 nan 0.000 0.443 11 A N 2.784 125.591 122.820 -0.021 0.000 2.332 11 A HA 0.749 5.067 4.320 -0.004 0.000 0.300 11 A C -0.811 176.857 177.584 0.140 0.000 1.153 11 A CA -0.647 51.481 52.037 0.151 0.000 0.764 11 A CB 0.881 20.056 19.000 0.292 0.000 1.174 11 A HN 0.681 nan 8.150 nan 0.000 0.467 12 V N 2.932 122.915 119.914 0.114 0.000 2.407 12 V HA 0.474 4.592 4.120 -0.004 0.000 0.291 12 V C 0.564 176.710 176.094 0.088 0.000 1.018 12 V CA -0.472 61.876 62.300 0.081 0.000 0.842 12 V CB 1.476 33.317 31.823 0.030 0.000 0.996 12 V HN 1.043 nan 8.190 nan 0.000 0.426 13 S N 5.093 120.853 115.700 0.100 0.000 2.592 13 S HA 0.585 5.053 4.470 -0.004 0.000 0.271 13 S C 0.001 174.626 174.600 0.043 0.000 1.326 13 S CA -0.694 57.562 58.200 0.092 0.000 1.024 13 S CB 0.781 64.059 63.200 0.131 0.000 0.921 13 S HN 0.738 nan 8.310 nan 0.000 0.527 14 R N 1.192 121.715 120.500 0.038 0.000 2.687 14 R HA 0.302 4.640 4.340 -0.004 0.000 0.264 14 R C -3.130 173.180 176.300 0.017 0.000 1.715 14 R CA -1.452 54.657 56.100 0.015 0.000 1.633 14 R CB 0.949 31.257 30.300 0.014 0.000 1.353 14 R HN 0.443 nan 8.270 nan 0.000 0.653 15 P HA 0.005 nan 4.420 nan 0.000 0.264 15 P C 0.847 178.153 177.300 0.010 0.000 1.193 15 P CA 1.064 64.176 63.100 0.020 0.000 0.763 15 P CB 0.856 32.571 31.700 0.024 0.000 0.810 16 G N 2.593 111.401 108.800 0.013 0.000 2.159 16 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.256 16 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.256 16 G C 0.343 175.246 174.900 0.005 0.000 0.977 16 G CA 0.027 45.132 45.100 0.007 0.000 0.652 16 G HN 0.527 nan 8.290 nan 0.000 0.531 17 L N -0.422 120.805 121.223 0.006 0.000 3.429 17 L HA 0.544 4.882 4.340 -0.004 0.000 0.311 17 L C 1.248 178.123 176.870 0.009 0.000 1.274 17 L CA 0.218 55.060 54.840 0.004 0.000 1.037 17 L CB 0.418 42.476 42.059 -0.001 0.000 1.433 17 L HN 1.202 nan 8.230 nan 0.000 0.614 18 G N 0.309 109.117 108.800 0.014 0.000 2.582 18 G HA2 -0.146 3.811 3.960 -0.004 0.000 0.222 18 G HA3 -0.146 3.811 3.960 -0.004 0.000 0.222 18 G C -0.624 174.294 174.900 0.029 0.000 1.311 18 G CA -0.912 44.200 45.100 0.019 0.000 0.915 18 G HN 0.036 nan 8.290 nan 0.000 0.528 19 E N 0.796 121.016 120.200 0.035 0.000 2.422 19 E HA 0.331 4.679 4.350 -0.004 0.000 0.260 19 E C -2.009 174.628 176.600 0.061 0.000 1.108 19 E CA -0.987 55.442 56.400 0.049 0.000 0.943 19 E CB -0.255 29.477 29.700 0.053 0.000 0.961 19 E HN 0.294 nan 8.360 nan 0.000 0.443 20 P HA 0.064 nan 4.420 nan 0.000 0.269 20 P C -0.220 177.150 177.300 0.117 0.000 1.209 20 P CA 0.159 63.320 63.100 0.101 0.000 0.776 20 P CB 0.467 32.245 31.700 0.131 0.000 0.876 21 R N 2.618 123.178 120.500 0.101 0.000 2.308 21 R HA 0.342 4.679 4.340 -0.004 0.000 0.305 21 R C -1.280 175.113 176.300 0.155 0.000 1.053 21 R CA -0.379 55.777 56.100 0.093 0.000 0.957 21 R CB 0.145 30.463 30.300 0.031 0.000 1.022 21 R HN 0.441 nan 8.270 nan 0.000 0.461 22 Y N 5.185 125.516 120.300 0.052 0.000 2.376 22 Y HA 0.471 5.019 4.550 -0.003 0.000 0.340 22 Y C -1.183 174.780 175.900 0.105 0.000 0.965 22 Y CA -0.832 57.309 58.100 0.068 0.000 1.078 22 Y CB 1.523 40.061 38.460 0.130 0.000 1.193 22 Y HN 0.546 nan 8.280 nan 0.000 0.452 23 M N 5.004 124.183 119.600 -0.700 0.000 2.433 23 M HA 0.435 4.913 4.480 -0.004 0.000 0.290 23 M C -1.564 174.395 176.300 -0.569 0.000 1.173 23 M CA -0.634 54.393 55.300 -0.455 0.000 0.905 23 M CB 2.986 35.437 32.600 -0.249 0.000 1.692 23 M HN 0.572 nan 8.290 nan 0.000 0.462 24 E N 1.848 121.875 120.200 -0.289 0.000 2.224 24 E HA 0.615 4.962 4.350 -0.004 0.000 0.265 24 E C -1.541 175.004 176.600 -0.093 0.000 0.878 24 E CA -0.737 55.573 56.400 -0.151 0.000 0.759 24 E CB 3.139 32.807 29.700 -0.054 0.000 1.164 24 E HN 0.339 nan 8.360 nan 0.000 0.414 25 V N 1.969 121.901 119.914 0.030 0.000 2.531 25 V HA 0.605 4.722 4.120 -0.004 0.000 0.301 25 V C 0.256 176.336 176.094 -0.024 0.000 1.034 25 V CA -0.794 61.449 62.300 -0.096 0.000 0.865 25 V CB 1.893 33.651 31.823 -0.110 0.000 0.995 25 V HN 0.755 nan 8.190 nan 0.000 0.424 26 G N 3.032 111.663 108.800 -0.281 0.000 2.400 26 G HA2 0.697 4.655 3.960 -0.004 0.000 0.333 26 G HA3 0.697 4.655 3.960 -0.004 0.000 0.333 26 G C -1.750 172.950 174.900 -0.334 0.000 1.143 26 G CA -0.360 44.526 45.100 -0.357 0.000 0.914 26 G HN 0.476 nan 8.290 nan 0.000 0.480 27 Y N 0.037 120.419 120.300 0.137 0.000 2.442 27 Y HA 0.511 5.058 4.550 -0.005 0.000 0.344 27 Y C -0.205 175.787 175.900 0.154 0.000 0.976 27 Y CA -0.904 57.320 58.100 0.207 0.000 1.040 27 Y CB 2.792 41.238 38.460 -0.022 0.000 1.228 27 Y HN 0.360 nan 8.280 nan 0.000 0.451 28 V N 3.032 123.084 119.914 0.231 0.000 2.409 28 V HA 0.262 4.380 4.120 -0.004 0.000 0.291 28 V C -0.736 175.462 176.094 0.173 0.000 1.020 28 V CA -1.065 61.277 62.300 0.070 0.000 0.848 28 V CB 1.369 33.118 31.823 -0.123 0.000 0.990 28 V HN 0.913 nan 8.190 nan 0.000 0.430 29 D N 3.426 123.926 120.400 0.165 0.000 2.751 29 D HA -0.194 4.444 4.640 -0.004 0.000 0.233 29 D C 0.535 176.918 176.300 0.139 0.000 1.149 29 D CA 1.439 55.531 54.000 0.153 0.000 0.682 29 D CB -0.859 40.050 40.800 0.183 0.000 1.068 29 D HN 0.939 nan 8.370 nan 0.000 0.429 30 D N -2.598 117.889 120.400 0.145 0.000 3.090 30 D HA -0.168 4.470 4.640 -0.004 0.000 0.215 30 D C 0.136 176.601 176.300 0.275 0.000 1.140 30 D CA 1.620 55.679 54.000 0.098 0.000 0.937 30 D CB -1.792 39.003 40.800 -0.008 0.000 1.108 30 D HN 0.592 nan 8.370 nan 0.000 0.420 31 T N -1.819 112.960 114.554 0.375 0.000 2.792 31 T HA 0.463 4.811 4.350 -0.004 0.000 0.280 31 T C -0.148 174.738 174.700 0.310 0.000 0.990 31 T CA -0.789 61.538 62.100 0.378 0.000 0.960 31 T CB 2.856 71.950 68.868 0.375 0.000 0.939 31 T HN 0.130 nan 8.240 nan 0.000 0.439 32 E N 2.723 122.972 120.200 0.083 0.000 2.417 32 E HA 0.203 4.550 4.350 -0.004 0.000 0.261 32 E C -0.166 176.388 176.600 -0.077 0.000 1.000 32 E CA -0.408 55.781 56.400 -0.352 0.000 0.919 32 E CB 0.226 29.674 29.700 -0.420 0.000 0.955 32 E HN 0.771 nan 8.360 nan 0.000 0.455 33 F N 3.945 123.709 119.950 -0.310 0.000 2.789 33 F HA 0.248 4.773 4.527 -0.003 0.000 0.320 33 F C -0.530 175.116 175.800 -0.257 0.000 1.079 33 F CA -0.312 57.489 58.000 -0.332 0.000 1.205 33 F CB 0.253 39.044 39.000 -0.348 0.000 1.046 33 F HN 0.127 nan 8.300 nan 0.000 0.586 34 V N -0.447 118.955 119.914 -0.854 0.000 3.049 34 V HA 0.725 4.843 4.120 -0.004 0.000 0.309 34 V C -0.994 174.848 176.094 -0.420 0.000 1.148 34 V CA -1.203 60.785 62.300 -0.520 0.000 0.990 34 V CB 1.883 33.430 31.823 -0.460 0.000 1.039 34 V HN 0.429 nan 8.190 nan 0.000 0.430 35 R N 2.096 122.383 120.500 -0.355 0.000 2.535 35 R HA 0.629 4.967 4.340 -0.004 0.000 0.274 35 R C -2.592 173.413 176.300 -0.492 0.000 1.090 35 R CA -0.531 55.328 56.100 -0.402 0.000 0.930 35 R CB 2.271 32.389 30.300 -0.303 0.000 1.223 35 R HN 0.909 nan 8.270 nan 0.000 0.441 36 F N 3.944 123.485 119.950 -0.681 0.000 2.477 36 F HA 0.448 4.974 4.527 -0.002 0.000 0.335 36 F C -1.289 174.320 175.800 -0.319 0.000 1.130 36 F CA -0.557 57.113 58.000 -0.550 0.000 0.948 36 F CB 1.630 40.249 39.000 -0.635 0.000 1.154 36 F HN 0.459 nan 8.300 nan 0.000 0.439 37 D N 3.306 123.171 120.400 -0.892 0.000 2.542 37 D HA 0.152 4.790 4.640 -0.004 0.000 0.252 37 D C 0.602 176.479 176.300 -0.703 0.000 1.222 37 D CA -0.103 53.546 54.000 -0.584 0.000 0.895 37 D CB 2.007 42.596 40.800 -0.351 0.000 1.207 37 D HN 0.550 nan 8.370 nan 0.000 0.558 38 S N 2.382 117.834 115.700 -0.414 0.000 2.469 38 S HA -0.160 4.307 4.470 -0.004 0.000 0.238 38 S C 0.897 175.418 174.600 -0.132 0.000 0.998 38 S CA 0.619 58.712 58.200 -0.179 0.000 0.957 38 S CB 0.027 63.330 63.200 0.172 0.000 0.764 38 S HN 0.347 nan 8.310 nan 0.000 0.514 39 D N 2.072 122.386 120.400 -0.143 0.000 2.344 39 D HA 0.510 5.148 4.640 -0.004 0.000 0.242 39 D C 0.637 176.868 176.300 -0.115 0.000 1.159 39 D CA 0.263 54.204 54.000 -0.099 0.000 0.859 39 D CB 0.132 40.885 40.800 -0.078 0.000 0.925 39 D HN 0.618 nan 8.370 nan 0.000 0.510 40 A N -0.098 122.629 122.820 -0.155 0.000 2.298 40 A HA 0.441 4.759 4.320 -0.004 0.000 0.302 40 A C 1.271 178.802 177.584 -0.089 0.000 1.177 40 A CA -0.341 51.616 52.037 -0.135 0.000 0.912 40 A CB 0.903 19.794 19.000 -0.181 0.000 1.331 40 A HN -0.014 nan 8.150 nan 0.000 0.504 41 E N -0.873 119.288 120.200 -0.066 0.000 2.216 41 E HA -0.010 4.338 4.350 -0.004 0.000 0.192 41 E C 0.415 177.002 176.600 -0.021 0.000 0.973 41 E CA 1.112 57.490 56.400 -0.037 0.000 0.851 41 E CB 0.113 29.796 29.700 -0.029 0.000 0.804 41 E HN 0.616 nan 8.360 nan 0.000 0.477 42 N N 0.752 119.436 118.700 -0.026 0.000 2.644 42 N HA 0.178 4.916 4.740 -0.004 0.000 0.313 42 N C -2.714 172.791 175.510 -0.008 0.000 1.863 42 N CA -1.915 51.136 53.050 0.002 0.000 0.918 42 N CB 0.621 39.111 38.487 0.006 0.000 1.320 42 N HN -0.103 nan 8.380 nan 0.000 0.490 43 P HA -0.079 nan 4.420 nan 0.000 0.257 43 P C -0.711 176.589 177.300 -0.000 0.000 1.153 43 P CA 0.692 63.680 63.100 -0.187 0.000 0.762 43 P CB 0.419 31.931 31.700 -0.312 0.000 0.743 44 R N 2.519 123.000 120.500 -0.032 0.000 2.837 44 R HA 0.359 4.697 4.340 -0.004 0.000 0.271 44 R C -0.390 176.075 176.300 0.274 0.000 0.993 44 R CA -1.096 55.134 56.100 0.216 0.000 0.931 44 R CB 0.773 31.152 30.300 0.132 0.000 1.206 44 R HN 0.363 nan 8.270 nan 0.000 0.474 45 Y N 1.391 121.907 120.300 0.361 0.000 2.442 45 Y HA 0.038 4.587 4.550 -0.001 0.000 0.330 45 Y C 0.545 176.591 175.900 0.244 0.000 1.129 45 Y CA 1.049 59.370 58.100 0.368 0.000 1.365 45 Y CB 0.706 39.403 38.460 0.396 0.000 1.233 45 Y HN 0.219 nan 8.280 nan 0.000 0.529 46 E N 6.274 126.539 120.200 0.109 0.000 2.256 46 E HA 0.336 4.684 4.350 -0.004 0.000 0.267 46 E C -2.723 173.786 176.600 -0.153 0.000 0.892 46 E CA -2.178 54.128 56.400 -0.158 0.000 0.775 46 E CB 1.833 31.413 29.700 -0.199 0.000 1.207 46 E HN 0.328 nan 8.360 nan 0.000 0.420 47 P HA 0.251 nan 4.420 nan 0.000 0.275 47 P C 0.102 177.277 177.300 -0.208 0.000 1.228 47 P CA -0.306 62.679 63.100 -0.192 0.000 0.786 47 P CB 1.259 32.776 31.700 -0.304 0.000 0.927 48 R N 0.575 120.946 120.500 -0.215 0.000 2.487 48 R HA 0.404 4.742 4.340 -0.004 0.000 0.272 48 R C 0.276 176.441 176.300 -0.225 0.000 0.928 48 R CA -0.136 55.834 56.100 -0.216 0.000 1.077 48 R CB 0.656 30.819 30.300 -0.228 0.000 1.265 48 R HN 0.528 nan 8.270 nan 0.000 0.537 49 A N 0.600 123.211 122.820 -0.348 0.000 2.356 49 A HA 0.508 4.826 4.320 -0.004 0.000 0.310 49 A C 0.613 177.906 177.584 -0.486 0.000 1.075 49 A CA -0.612 51.132 52.037 -0.490 0.000 0.746 49 A CB 1.558 19.961 19.000 -0.994 0.000 1.221 49 A HN 0.028 nan 8.150 nan 0.000 0.443 50 R N 1.657 122.013 120.500 -0.239 0.000 2.105 50 R HA -0.161 4.177 4.340 -0.004 0.000 0.239 50 R C 1.608 177.904 176.300 -0.006 0.000 1.135 50 R CA 2.471 58.514 56.100 -0.094 0.000 0.967 50 R CB -0.163 30.138 30.300 0.002 0.000 0.861 50 R HN 0.967 nan 8.270 nan 0.000 0.442 51 W N -0.915 120.430 121.300 0.075 0.000 2.480 51 W HA -0.105 4.554 4.660 -0.003 0.000 0.257 51 W C 0.900 177.500 176.519 0.136 0.000 1.235 51 W CA 0.336 57.733 57.345 0.087 0.000 1.218 51 W CB -0.517 28.985 29.460 0.070 0.000 1.131 51 W HN 0.046 nan 8.180 nan 0.000 0.606 52 M N 1.305 120.873 119.600 -0.054 0.000 2.506 52 M HA -0.028 4.450 4.480 -0.004 0.000 0.260 52 M C 1.468 177.940 176.300 0.286 0.000 1.104 52 M CA 0.939 56.309 55.300 0.116 0.000 1.112 52 M CB -0.888 31.705 32.600 -0.013 0.000 1.401 52 M HN 0.119 nan 8.290 nan 0.000 0.473 53 E N 0.057 120.349 120.200 0.153 0.000 2.463 53 E HA -0.183 4.165 4.350 -0.004 0.000 0.201 53 E C 1.606 178.332 176.600 0.211 0.000 1.045 53 E CA 0.481 56.965 56.400 0.139 0.000 0.872 53 E CB -0.037 29.685 29.700 0.036 0.000 0.797 53 E HN 0.599 nan 8.360 nan 0.000 0.538 54 Q N 0.416 120.360 119.800 0.239 0.000 2.297 54 Q HA -0.049 4.289 4.340 -0.004 0.000 0.204 54 Q C 0.208 176.342 176.000 0.223 0.000 0.962 54 Q CA 0.514 56.443 55.803 0.209 0.000 0.879 54 Q CB 0.282 29.145 28.738 0.207 0.000 0.947 54 Q HN 0.162 nan 8.270 nan 0.000 0.462 55 E N 0.779 121.159 120.200 0.300 0.000 2.338 55 E HA 0.181 4.528 4.350 -0.004 0.000 0.272 55 E C 0.055 176.922 176.600 0.444 0.000 1.029 55 E CA 0.025 56.574 56.400 0.248 0.000 0.872 55 E CB 1.035 30.699 29.700 -0.059 0.000 1.015 55 E HN 0.191 nan 8.360 nan 0.000 0.417 56 G N 2.874 111.856 108.800 0.304 0.000 2.562 56 G HA2 0.164 4.122 3.960 -0.004 0.000 0.275 56 G HA3 0.164 4.122 3.960 -0.004 0.000 0.275 56 G C -1.341 173.829 174.900 0.449 0.000 1.196 56 G CA -0.968 44.328 45.100 0.326 0.000 0.908 56 G HN 0.302 nan 8.290 nan 0.000 0.524 57 P HA -0.168 nan 4.420 nan 0.000 0.218 57 P C 1.091 178.562 177.300 0.286 0.000 1.146 57 P CA 1.363 64.684 63.100 0.368 0.000 0.820 57 P CB 0.302 32.133 31.700 0.217 0.000 0.778 58 E N -1.153 119.172 120.200 0.209 0.000 2.072 58 E HA -0.202 4.146 4.350 -0.004 0.000 0.191 58 E C 2.209 178.864 176.600 0.092 0.000 0.985 58 E CA 0.866 57.349 56.400 0.138 0.000 0.801 58 E CB -0.651 29.123 29.700 0.122 0.000 0.750 58 E HN 0.302 nan 8.360 nan 0.000 0.452 59 Y N 0.377 120.649 120.300 -0.048 0.000 2.097 59 Y HA -0.274 4.273 4.550 -0.004 0.000 0.282 59 Y C 1.773 177.436 175.900 -0.396 0.000 1.152 59 Y CA 1.793 59.744 58.100 -0.249 0.000 1.136 59 Y CB -0.535 37.688 38.460 -0.395 0.000 0.975 59 Y HN 0.041 nan 8.280 nan 0.000 0.498 60 W N 0.546 121.908 121.300 0.103 0.000 2.355 60 W HA -0.160 4.498 4.660 -0.004 0.000 0.309 60 W C 2.543 179.022 176.519 -0.066 0.000 1.206 60 W CA 1.505 58.854 57.345 0.007 0.000 1.284 60 W CB -0.731 28.814 29.460 0.141 0.000 1.145 60 W HN 0.135 nan 8.180 nan 0.000 0.502 61 E N 1.201 121.493 120.200 0.154 0.000 2.051 61 E HA -0.252 4.096 4.350 -0.004 0.000 0.192 61 E C 2.150 178.725 176.600 -0.042 0.000 0.991 61 E CA 1.906 58.354 56.400 0.080 0.000 0.799 61 E CB -0.363 29.388 29.700 0.085 0.000 0.748 61 E HN 0.223 nan 8.360 nan 0.000 0.449 62 R N 0.059 120.480 120.500 -0.132 0.000 2.081 62 R HA -0.132 4.206 4.340 -0.004 0.000 0.235 62 R C 1.956 178.049 176.300 -0.346 0.000 1.131 62 R CA 1.635 57.613 56.100 -0.203 0.000 0.960 62 R CB -0.151 30.032 30.300 -0.195 0.000 0.856 62 R HN 0.090 nan 8.270 nan 0.000 0.436 63 E N 0.042 119.891 120.200 -0.584 0.000 2.106 63 E HA -0.114 4.234 4.350 -0.004 0.000 0.192 63 E C 2.001 178.291 176.600 -0.516 0.000 0.984 63 E CA 1.684 57.571 56.400 -0.854 0.000 0.806 63 E CB -0.418 28.385 29.700 -1.495 0.000 0.750 63 E HN 0.381 nan 8.360 nan 0.000 0.458 64 T N 1.872 116.335 114.554 -0.150 0.000 2.708 64 T HA -0.142 4.206 4.350 -0.004 0.000 0.266 64 T C 1.782 176.465 174.700 -0.029 0.000 1.037 64 T CA 1.127 63.299 62.100 0.121 0.000 1.146 64 T CB -0.037 68.973 68.868 0.237 0.000 0.865 64 T HN 0.057 nan 8.240 nan 0.000 0.435 65 Q N 0.880 120.642 119.800 -0.064 0.000 2.079 65 Q HA -0.022 4.316 4.340 -0.004 0.000 0.200 65 Q C 2.262 178.187 176.000 -0.125 0.000 0.974 65 Q CA 1.320 57.082 55.803 -0.069 0.000 0.840 65 Q CB -0.373 28.334 28.738 -0.053 0.000 0.898 65 Q HN 0.504 nan 8.270 nan 0.000 0.430 66 K N 0.375 120.667 120.400 -0.181 0.000 2.097 66 K HA -0.084 4.234 4.320 -0.004 0.000 0.206 66 K C 1.960 178.440 176.600 -0.201 0.000 1.049 66 K CA 1.160 57.331 56.287 -0.193 0.000 0.933 66 K CB -0.082 32.265 32.500 -0.255 0.000 0.717 66 K HN 0.131 nan 8.250 nan 0.000 0.442 67 A N 1.301 123.963 122.820 -0.264 0.000 1.902 67 A HA -0.176 4.142 4.320 -0.004 0.000 0.217 67 A C 1.858 179.193 177.584 -0.414 0.000 1.181 67 A CA 1.728 53.533 52.037 -0.387 0.000 0.623 67 A CB -0.353 18.104 19.000 -0.905 0.000 0.818 67 A HN 0.327 nan 8.150 nan 0.000 0.443 68 K N -0.741 119.466 120.400 -0.321 0.000 2.148 68 K HA -0.046 4.272 4.320 -0.004 0.000 0.204 68 K C 2.067 178.584 176.600 -0.137 0.000 1.050 68 K CA 0.883 57.076 56.287 -0.156 0.000 0.942 68 K CB -0.320 32.160 32.500 -0.032 0.000 0.724 68 K HN 0.467 nan 8.250 nan 0.000 0.446 69 G N 1.465 110.186 108.800 -0.132 0.000 2.404 69 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.215 69 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.215 69 G C 1.335 176.161 174.900 -0.124 0.000 1.174 69 G CA 0.548 45.585 45.100 -0.106 0.000 0.780 69 G HN 0.176 nan 8.290 nan 0.000 0.537 70 N N 0.553 119.172 118.700 -0.134 0.000 2.166 70 N HA -0.088 4.650 4.740 -0.004 0.000 0.186 70 N C 2.015 177.356 175.510 -0.283 0.000 1.019 70 N CA 1.179 54.185 53.050 -0.073 0.000 0.856 70 N CB -0.356 38.183 38.487 0.088 0.000 0.993 70 N HN 0.601 nan 8.380 nan 0.000 0.426 71 E N 0.522 120.316 120.200 -0.677 0.000 2.097 71 E HA -0.279 4.069 4.350 -0.004 0.000 0.196 71 E C 1.759 178.179 176.600 -0.301 0.000 1.000 71 E CA 1.263 57.120 56.400 -0.904 0.000 0.804 71 E CB 0.049 29.490 29.700 -0.431 0.000 0.740 71 E HN 0.143 nan 8.360 nan 0.000 0.454 72 Q N 0.335 120.032 119.800 -0.171 0.000 2.124 72 Q HA -0.090 4.248 4.340 -0.004 0.000 0.202 72 Q C 2.116 178.070 176.000 -0.076 0.000 0.977 72 Q CA 2.040 57.793 55.803 -0.085 0.000 0.850 72 Q CB -0.300 28.398 28.738 -0.066 0.000 0.901 72 Q HN 0.152 nan 8.270 nan 0.000 0.429 73 S N -0.454 115.182 115.700 -0.106 0.000 2.368 73 S HA -0.078 4.390 4.470 -0.004 0.000 0.225 73 S C 1.488 175.959 174.600 -0.214 0.000 1.030 73 S CA 1.169 59.268 58.200 -0.168 0.000 0.999 73 S CB -0.391 62.669 63.200 -0.233 0.000 0.844 73 S HN 0.423 nan 8.310 nan 0.000 0.459 74 F N 1.687 121.584 119.950 -0.088 0.000 2.234 74 F HA 0.011 4.537 4.527 -0.002 0.000 0.299 74 F C 2.475 178.276 175.800 0.002 0.000 1.087 74 F CA 0.968 58.963 58.000 -0.008 0.000 1.340 74 F CB -0.304 38.714 39.000 0.029 0.000 1.031 74 F HN 0.085 nan 8.300 nan 0.000 0.500 75 R N 0.564 121.130 120.500 0.110 0.000 2.083 75 R HA -0.151 4.186 4.340 -0.004 0.000 0.237 75 R C 2.025 178.351 176.300 0.045 0.000 1.137 75 R CA 1.925 58.073 56.100 0.080 0.000 0.951 75 R CB -0.659 29.665 30.300 0.040 0.000 0.851 75 R HN 0.182 nan 8.270 nan 0.000 0.434 76 V N 1.817 121.730 119.914 -0.001 0.000 2.295 76 V HA -0.230 3.888 4.120 -0.004 0.000 0.246 76 V C 1.875 177.946 176.094 -0.038 0.000 1.049 76 V CA 2.125 64.410 62.300 -0.025 0.000 1.024 76 V CB -0.560 31.233 31.823 -0.050 0.000 0.648 76 V HN 0.383 nan 8.190 nan 0.000 0.447 77 D N 0.127 120.486 120.400 -0.068 0.000 2.149 77 D HA -0.163 4.475 4.640 -0.004 0.000 0.198 77 D C 2.128 178.398 176.300 -0.049 0.000 0.990 77 D CA 1.281 55.223 54.000 -0.097 0.000 0.839 77 D CB -0.246 40.458 40.800 -0.161 0.000 0.948 77 D HN 0.346 nan 8.370 nan 0.000 0.460 78 L N 0.426 121.676 121.223 0.046 0.000 2.042 78 L HA -0.156 4.181 4.340 -0.004 0.000 0.210 78 L C 2.642 179.542 176.870 0.051 0.000 1.076 78 L CA 1.187 56.085 54.840 0.096 0.000 0.749 78 L CB -0.184 41.976 42.059 0.168 0.000 0.893 78 L HN -0.047 nan 8.230 nan 0.000 0.432 79 R N -0.941 119.577 120.500 0.031 0.000 2.075 79 R HA -0.099 4.239 4.340 -0.004 0.000 0.232 79 R C 2.264 178.555 176.300 -0.015 0.000 1.126 79 R CA 1.764 57.876 56.100 0.019 0.000 0.963 79 R CB -0.686 29.622 30.300 0.014 0.000 0.858 79 R HN 0.333 nan 8.270 nan 0.000 0.435 80 T N 1.883 116.409 114.554 -0.046 0.000 2.746 80 T HA -0.075 4.273 4.350 -0.004 0.000 0.267 80 T C 1.883 176.525 174.700 -0.097 0.000 1.039 80 T CA 1.008 63.062 62.100 -0.076 0.000 1.142 80 T CB -0.111 68.695 68.868 -0.104 0.000 0.866 80 T HN 0.140 nan 8.240 nan 0.000 0.444 81 L N 0.365 121.505 121.223 -0.138 0.000 2.201 81 L HA 0.029 4.367 4.340 -0.004 0.000 0.212 81 L C 2.441 179.290 176.870 -0.036 0.000 1.105 81 L CA 0.681 55.410 54.840 -0.186 0.000 0.775 81 L CB -0.579 41.134 42.059 -0.578 0.000 0.913 81 L HN 0.269 nan 8.230 nan 0.000 0.440 82 L N -0.282 120.926 121.223 -0.025 0.000 2.012 82 L HA -0.182 4.155 4.340 -0.004 0.000 0.210 82 L C 2.615 179.502 176.870 0.029 0.000 1.073 82 L CA 1.651 56.495 54.840 0.007 0.000 0.748 82 L CB -0.995 41.081 42.059 0.029 0.000 0.891 82 L HN 0.333 nan 8.230 nan 0.000 0.431 83 G N -0.888 107.911 108.800 -0.001 0.000 2.404 83 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.215 83 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.215 83 G C 1.746 176.624 174.900 -0.037 0.000 1.174 83 G CA 0.712 45.803 45.100 -0.014 0.000 0.780 83 G HN 0.476 nan 8.290 nan 0.000 0.537 84 A N -0.164 122.610 122.820 -0.076 0.000 1.986 84 A HA -0.038 4.280 4.320 -0.004 0.000 0.220 84 A C 1.975 179.400 177.584 -0.264 0.000 1.171 84 A CA 1.468 53.389 52.037 -0.194 0.000 0.640 84 A CB -0.505 18.334 19.000 -0.269 0.000 0.811 84 A HN 0.482 nan 8.150 nan 0.000 0.451 85 Y N -1.643 118.615 120.300 -0.070 0.000 2.507 85 Y HA 0.227 4.776 4.550 -0.002 0.000 0.254 85 Y C 0.750 176.647 175.900 -0.006 0.000 1.171 85 Y CA -0.220 57.869 58.100 -0.018 0.000 1.238 85 Y CB -0.115 38.365 38.460 0.033 0.000 1.148 85 Y HN 0.464 nan 8.280 nan 0.000 0.525 86 N N 1.863 120.619 118.700 0.094 0.000 2.696 86 N HA -0.236 4.501 4.740 -0.004 0.000 0.256 86 N C -1.051 174.510 175.510 0.086 0.000 1.031 86 N CA 0.622 53.712 53.050 0.065 0.000 0.730 86 N CB -0.788 37.727 38.487 0.047 0.000 0.894 86 N HN 0.522 nan 8.380 nan 0.000 0.544 87 Q N -0.304 119.545 119.800 0.082 0.000 2.348 87 Q HA 0.478 4.816 4.340 -0.004 0.000 0.271 87 Q C -0.085 175.972 176.000 0.095 0.000 1.067 87 Q CA -0.862 54.993 55.803 0.087 0.000 0.839 87 Q CB 1.639 30.392 28.738 0.025 0.000 1.354 87 Q HN 0.355 nan 8.270 nan 0.000 0.447 88 S N 0.394 116.166 115.700 0.120 0.000 2.563 88 S HA -0.009 4.459 4.470 -0.004 0.000 0.284 88 S C 0.716 175.387 174.600 0.120 0.000 1.331 88 S CA 0.079 58.341 58.200 0.103 0.000 1.047 88 S CB 0.468 63.723 63.200 0.091 0.000 0.859 88 S HN 0.546 nan 8.310 nan 0.000 0.514 89 K N 2.736 123.187 120.400 0.085 0.000 2.486 89 K HA 0.029 4.347 4.320 -0.004 0.000 0.194 89 K C 1.632 178.279 176.600 0.078 0.000 1.033 89 K CA 0.695 57.032 56.287 0.083 0.000 1.004 89 K CB -0.179 32.355 32.500 0.057 0.000 0.798 89 K HN 0.768 nan 8.250 nan 0.000 0.495 90 G N 0.752 109.592 108.800 0.068 0.000 3.088 90 G HA2 0.054 4.012 3.960 -0.004 0.000 0.217 90 G HA3 0.054 4.012 3.960 -0.004 0.000 0.217 90 G C 0.468 175.385 174.900 0.028 0.000 1.159 90 G CA -0.157 44.969 45.100 0.043 0.000 0.760 90 G HN 0.218 nan 8.290 nan 0.000 0.550 91 G N -0.139 108.693 108.800 0.054 0.000 2.425 91 G HA2 0.425 4.383 3.960 -0.004 0.000 0.302 91 G HA3 0.425 4.383 3.960 -0.004 0.000 0.302 91 G C -0.372 174.425 174.900 -0.172 0.000 1.159 91 G CA -0.152 44.918 45.100 -0.050 0.000 0.865 91 G HN 0.161 nan 8.290 nan 0.000 0.515 92 S N 0.194 115.696 115.700 -0.329 0.000 2.525 92 S HA 0.549 5.017 4.470 -0.004 0.000 0.278 92 S C -0.502 173.702 174.600 -0.660 0.000 1.234 92 S CA -0.696 57.324 58.200 -0.300 0.000 1.058 92 S CB 0.278 63.370 63.200 -0.179 0.000 0.983 92 S HN 0.584 nan 8.310 nan 0.000 0.495 93 H N 1.563 120.615 119.070 -0.031 0.000 2.928 93 H HA 0.478 5.033 4.556 -0.001 0.000 0.371 93 H C -0.830 174.464 175.328 -0.055 0.000 1.186 93 H CA -0.559 55.424 56.048 -0.109 0.000 1.134 93 H CB 1.919 31.646 29.762 -0.057 0.000 1.824 93 H HN 0.540 nan 8.280 nan 0.000 0.554 94 T N 2.329 116.870 114.554 -0.022 0.000 2.886 94 T HA 0.507 4.855 4.350 -0.004 0.000 0.292 94 T C 0.232 175.011 174.700 0.132 0.000 1.012 94 T CA -0.574 61.550 62.100 0.041 0.000 0.982 94 T CB 1.214 70.069 68.868 -0.021 0.000 1.018 94 T HN 0.287 nan 8.240 nan 0.000 0.451 95 I N 2.804 123.510 120.570 0.226 0.000 2.433 95 I HA 0.436 4.604 4.170 -0.004 0.000 0.292 95 I C -0.137 176.088 176.117 0.181 0.000 1.001 95 I CA -0.715 60.769 61.300 0.306 0.000 1.119 95 I CB 1.939 40.207 38.000 0.446 0.000 1.289 95 I HN 0.439 nan 8.210 nan 0.000 0.438 96 Q N 4.417 124.307 119.800 0.149 0.000 2.433 96 Q HA 0.807 5.145 4.340 -0.004 0.000 0.279 96 Q C -1.532 174.459 176.000 -0.015 0.000 1.105 96 Q CA -0.867 54.956 55.803 0.032 0.000 0.815 96 Q CB 3.613 32.363 28.738 0.021 0.000 1.403 96 Q HN 0.387 nan 8.270 nan 0.000 0.435 97 V N 1.726 121.558 119.914 -0.136 0.000 2.932 97 V HA 0.533 4.650 4.120 -0.004 0.000 0.307 97 V C -1.044 174.903 176.094 -0.244 0.000 1.147 97 V CA -0.652 61.494 62.300 -0.256 0.000 0.951 97 V CB 2.141 33.746 31.823 -0.364 0.000 1.031 97 V HN 0.656 nan 8.190 nan 0.000 0.426 98 I N 2.774 123.198 120.570 -0.244 0.000 2.410 98 I HA 0.599 4.767 4.170 -0.004 0.000 0.286 98 I C -0.373 175.716 176.117 -0.047 0.000 1.009 98 I CA -0.157 60.933 61.300 -0.350 0.000 1.111 98 I CB 1.929 39.600 38.000 -0.548 0.000 1.262 98 I HN 0.649 nan 8.210 nan 0.000 0.443 99 S N 4.257 120.013 115.700 0.093 0.000 2.557 99 S HA 0.954 5.422 4.470 -0.004 0.000 0.291 99 S C -0.469 174.370 174.600 0.398 0.000 1.116 99 S CA -0.200 58.158 58.200 0.262 0.000 0.992 99 S CB 1.772 65.115 63.200 0.238 0.000 1.028 99 S HN 1.009 nan 8.310 nan 0.000 0.484 100 G N 1.444 110.518 108.800 0.456 0.000 2.327 100 G HA2 0.406 4.364 3.960 -0.004 0.000 0.291 100 G HA3 0.406 4.364 3.960 -0.004 0.000 0.291 100 G C -1.034 174.153 174.900 0.478 0.000 1.290 100 G CA 0.011 45.397 45.100 0.478 0.000 0.857 100 G HN 1.672 nan 8.290 nan 0.000 0.520 101 c N -1.144 117.686 118.600 0.382 0.000 2.626 101 c HA 0.899 5.467 4.570 -0.004 0.000 0.310 101 c C -0.426 173.841 174.090 0.295 0.000 1.191 101 c CA -0.974 55.547 56.329 0.319 0.000 1.517 101 c CB 1.186 43.809 42.510 0.189 0.000 2.102 101 c HN 1.066 nan 8.230 nan 0.000 0.479 102 E N 1.759 122.136 120.200 0.295 0.000 2.158 102 E HA 0.700 5.048 4.350 -0.004 0.000 0.271 102 E C -1.217 175.470 176.600 0.145 0.000 0.911 102 E CA -0.432 56.111 56.400 0.238 0.000 0.767 102 E CB 1.535 31.418 29.700 0.305 0.000 1.120 102 E HN 0.700 nan 8.360 nan 0.000 0.405 103 V N 3.390 123.381 119.914 0.128 0.000 2.680 103 V HA 0.577 4.695 4.120 -0.004 0.000 0.309 103 V C 0.785 176.921 176.094 0.069 0.000 1.052 103 V CA -0.523 61.834 62.300 0.095 0.000 0.908 103 V CB 1.806 33.694 31.823 0.108 0.000 1.001 103 V HN 0.847 nan 8.190 nan 0.000 0.431 104 G N 1.257 110.084 108.800 0.044 0.000 2.616 104 G HA2 0.336 4.294 3.960 -0.004 0.000 0.268 104 G HA3 0.336 4.294 3.960 -0.004 0.000 0.268 104 G C 1.151 176.070 174.900 0.033 0.000 1.213 104 G CA 0.345 45.458 45.100 0.021 0.000 0.926 104 G HN 0.988 nan 8.290 nan 0.000 0.523 105 S N -0.847 114.858 115.700 0.008 0.000 2.442 105 S HA -0.148 4.320 4.470 -0.004 0.000 0.236 105 S C 1.391 176.012 174.600 0.035 0.000 1.007 105 S CA 1.645 59.860 58.200 0.025 0.000 0.965 105 S CB -0.204 62.995 63.200 -0.002 0.000 0.773 105 S HN 0.633 nan 8.310 nan 0.000 0.504 106 D N 0.193 120.606 120.400 0.021 0.000 2.340 106 D HA 0.314 4.952 4.640 -0.004 0.000 0.220 106 D C 1.460 177.769 176.300 0.015 0.000 1.039 106 D CA 0.572 54.581 54.000 0.014 0.000 0.866 106 D CB -0.680 40.123 40.800 0.005 0.000 0.913 106 D HN 0.564 nan 8.370 nan 0.000 0.523 107 G N 0.120 108.939 108.800 0.031 0.000 2.195 107 G HA2 -0.304 3.654 3.960 -0.004 0.000 0.246 107 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.246 107 G C 0.263 175.174 174.900 0.018 0.000 0.984 107 G CA -0.172 44.944 45.100 0.026 0.000 0.633 107 G HN 0.416 nan 8.290 nan 0.000 0.525 108 R N -0.199 120.310 120.500 0.015 0.000 2.490 108 R HA 0.538 4.876 4.340 -0.004 0.000 0.278 108 R C 0.274 176.584 176.300 0.018 0.000 1.069 108 R CA -0.818 55.287 56.100 0.009 0.000 1.080 108 R CB 1.235 31.537 30.300 0.002 0.000 1.030 108 R HN 0.253 nan 8.270 nan 0.000 0.491 109 L N 2.943 124.174 121.223 0.013 0.000 2.499 109 L HA -0.011 4.327 4.340 -0.004 0.000 0.273 109 L C 0.527 177.403 176.870 0.010 0.000 1.195 109 L CA 0.784 55.636 54.840 0.019 0.000 0.882 109 L CB 0.351 42.416 42.059 0.009 0.000 1.133 109 L HN 0.665 nan 8.230 nan 0.000 0.483 110 L N 4.002 125.237 121.223 0.020 0.000 2.467 110 L HA 0.361 4.699 4.340 -0.004 0.000 0.213 110 L C 0.772 177.628 176.870 -0.024 0.000 1.053 110 L CA -0.053 54.791 54.840 0.005 0.000 0.847 110 L CB 0.109 42.181 42.059 0.023 0.000 1.075 110 L HN 0.617 nan 8.230 nan 0.000 0.479 111 R N -0.639 119.846 120.500 -0.026 0.000 2.561 111 R HA 0.487 4.825 4.340 -0.004 0.000 0.266 111 R C -1.168 175.025 176.300 -0.178 0.000 1.091 111 R CA -0.377 55.628 56.100 -0.159 0.000 0.927 111 R CB 2.009 32.163 30.300 -0.244 0.000 1.240 111 R HN 0.018 nan 8.270 nan 0.000 0.449 112 G N 2.061 110.705 108.800 -0.261 0.000 2.420 112 G HA2 0.620 4.578 3.960 -0.004 0.000 0.331 112 G HA3 0.620 4.578 3.960 -0.004 0.000 0.331 112 G C -1.699 173.053 174.900 -0.248 0.000 1.168 112 G CA -0.242 44.801 45.100 -0.095 0.000 0.936 112 G HN 0.373 nan 8.290 nan 0.000 0.479 113 Y N -0.560 119.818 120.300 0.131 0.000 2.442 113 Y HA 0.593 5.142 4.550 -0.003 0.000 0.344 113 Y C 0.014 176.018 175.900 0.174 0.000 0.976 113 Y CA -0.952 57.226 58.100 0.131 0.000 1.040 113 Y CB 3.102 41.630 38.460 0.114 0.000 1.228 113 Y HN 0.494 nan 8.280 nan 0.000 0.451 114 Q N 3.137 123.147 119.800 0.350 0.000 3.345 114 Q HA 0.277 4.614 4.340 -0.004 0.000 0.204 114 Q C -1.884 174.393 176.000 0.463 0.000 0.847 114 Q CA -0.535 55.494 55.803 0.376 0.000 0.780 114 Q CB 0.823 29.810 28.738 0.415 0.000 1.426 114 Q HN 0.707 nan 8.270 nan 0.000 0.460 115 Q N 1.451 121.454 119.800 0.339 0.000 2.353 115 Q HA 0.571 4.908 4.340 -0.004 0.000 0.268 115 Q C -1.117 175.064 176.000 0.301 0.000 1.045 115 Q CA -0.938 55.091 55.803 0.377 0.000 0.811 115 Q CB 1.864 30.756 28.738 0.257 0.000 1.305 115 Q HN 0.352 nan 8.270 nan 0.000 0.447 116 Y N 0.287 120.768 120.300 0.300 0.000 2.468 116 Y HA 0.770 5.318 4.550 -0.003 0.000 0.342 116 Y C -0.311 175.756 175.900 0.278 0.000 1.021 116 Y CA -0.674 57.604 58.100 0.296 0.000 1.079 116 Y CB 2.583 41.266 38.460 0.373 0.000 1.226 116 Y HN 0.888 nan 8.280 nan 0.000 0.460 117 A N 1.891 124.935 122.820 0.374 0.000 2.475 117 A HA 0.693 5.011 4.320 -0.004 0.000 0.301 117 A C -2.455 175.310 177.584 0.301 0.000 1.059 117 A CA -0.682 51.538 52.037 0.305 0.000 0.710 117 A CB 1.257 20.363 19.000 0.176 0.000 1.288 117 A HN 0.619 nan 8.150 nan 0.000 0.408 118 Y N 1.215 121.580 120.300 0.108 0.000 2.350 118 Y HA 0.439 4.989 4.550 -0.001 0.000 0.338 118 Y C -0.202 175.693 175.900 -0.009 0.000 0.961 118 Y CA -0.995 57.101 58.100 -0.007 0.000 1.100 118 Y CB 1.216 39.605 38.460 -0.118 0.000 1.179 118 Y HN 0.882 nan 8.280 nan 0.000 0.454 119 D N 4.548 124.686 120.400 -0.435 0.000 2.701 119 D HA -0.197 4.441 4.640 -0.004 0.000 0.235 119 D C 1.208 177.427 176.300 -0.134 0.000 1.155 119 D CA 2.022 55.813 54.000 -0.347 0.000 0.649 119 D CB -1.111 39.393 40.800 -0.494 0.000 1.050 119 D HN 1.262 nan 8.370 nan 0.000 0.425 120 G N -2.091 106.682 108.800 -0.045 0.000 2.176 120 G HA2 -0.343 3.615 3.960 -0.004 0.000 0.253 120 G HA3 -0.343 3.615 3.960 -0.004 0.000 0.253 120 G C 0.467 175.390 174.900 0.038 0.000 0.979 120 G CA 0.367 45.468 45.100 0.001 0.000 0.641 120 G HN 0.610 nan 8.290 nan 0.000 0.530 121 C N 1.252 120.592 119.300 0.067 0.000 2.456 121 C HA 0.615 5.072 4.460 -0.004 0.000 0.325 121 C C 0.205 175.301 174.990 0.176 0.000 1.217 121 C CA -1.330 57.752 59.018 0.106 0.000 1.687 121 C CB 1.408 29.210 27.740 0.102 0.000 2.270 121 C HN 0.455 nan 8.230 nan 0.000 0.499 122 D N 0.599 121.097 120.400 0.162 0.000 2.525 122 D HA -0.006 4.632 4.640 -0.004 0.000 0.235 122 D C -0.022 176.438 176.300 0.266 0.000 1.137 122 D CA 0.682 54.803 54.000 0.200 0.000 0.868 122 D CB 0.575 41.463 40.800 0.147 0.000 1.180 122 D HN 0.745 nan 8.370 nan 0.000 0.465 123 Y N 2.492 122.896 120.300 0.173 0.000 2.740 123 Y HA 0.391 4.939 4.550 -0.003 0.000 0.257 123 Y C 0.136 176.085 175.900 0.082 0.000 1.064 123 Y CA 0.052 58.237 58.100 0.143 0.000 1.351 123 Y CB 0.685 39.251 38.460 0.177 0.000 1.439 123 Y HN 0.419 nan 8.280 nan 0.000 0.488 124 I N 0.558 121.251 120.570 0.205 0.000 2.918 124 I HA 0.656 4.824 4.170 -0.004 0.000 0.301 124 I C -1.871 174.481 176.117 0.392 0.000 1.312 124 I CA -1.017 60.348 61.300 0.108 0.000 1.007 124 I CB 2.177 40.072 38.000 -0.175 0.000 1.281 124 I HN 0.199 nan 8.210 nan 0.000 0.440 125 A N 5.385 128.468 122.820 0.439 0.000 2.574 125 A HA 0.651 4.969 4.320 -0.004 0.000 0.297 125 A C -1.976 175.906 177.584 0.497 0.000 1.062 125 A CA -0.503 51.832 52.037 0.496 0.000 0.686 125 A CB 1.668 20.854 19.000 0.310 0.000 1.285 125 A HN 0.603 nan 8.150 nan 0.000 0.403 126 L N 2.010 123.437 121.223 0.339 0.000 2.331 126 L HA 0.340 4.678 4.340 -0.004 0.000 0.278 126 L C 0.051 176.859 176.870 -0.103 0.000 1.106 126 L CA -0.129 54.607 54.840 -0.174 0.000 0.824 126 L CB 0.180 42.044 42.059 -0.324 0.000 1.142 126 L HN 0.703 nan 8.230 nan 0.000 0.443 127 N N 3.351 121.948 118.700 -0.171 0.000 2.399 127 N HA 0.031 4.769 4.740 -0.004 0.000 0.250 127 N C 0.717 176.151 175.510 -0.128 0.000 1.272 127 N CA -0.201 52.789 53.050 -0.100 0.000 0.928 127 N CB 0.481 38.917 38.487 -0.085 0.000 1.158 127 N HN 0.632 nan 8.380 nan 0.000 0.463 128 E N 0.027 120.167 120.200 -0.100 0.000 2.273 128 E HA -0.217 4.131 4.350 -0.004 0.000 0.198 128 E C 0.435 176.970 176.600 -0.109 0.000 1.002 128 E CA 1.109 57.439 56.400 -0.116 0.000 0.828 128 E CB -0.010 29.634 29.700 -0.092 0.000 0.747 128 E HN 0.557 nan 8.360 nan 0.000 0.491 129 D N 0.186 120.524 120.400 -0.102 0.000 2.371 129 D HA -0.141 4.496 4.640 -0.004 0.000 0.221 129 D C 0.941 177.172 176.300 -0.114 0.000 0.986 129 D CA 0.235 54.180 54.000 -0.093 0.000 0.899 129 D CB -0.353 40.400 40.800 -0.079 0.000 0.902 129 D HN 0.181 nan 8.370 nan 0.000 0.530 130 L N -1.607 119.521 121.223 -0.157 0.000 3.976 130 L HA -0.317 4.021 4.340 -0.004 0.000 0.418 130 L C 1.003 177.748 176.870 -0.208 0.000 1.177 130 L CA 0.937 55.667 54.840 -0.184 0.000 0.968 130 L CB -1.583 40.411 42.059 -0.109 0.000 1.933 130 L HN 0.196 nan 8.230 nan 0.000 0.976 131 K N -1.321 118.942 120.400 -0.228 0.000 2.548 131 K HA 0.159 4.477 4.320 -0.004 0.000 0.209 131 K C 0.809 177.263 176.600 -0.244 0.000 1.420 131 K CA 0.898 57.074 56.287 -0.185 0.000 0.985 131 K CB 1.066 33.512 32.500 -0.090 0.000 1.249 131 K HN 0.462 nan 8.250 nan 0.000 0.557 132 T N -1.710 112.667 114.554 -0.296 0.000 2.930 132 T HA 0.575 4.923 4.350 -0.004 0.000 0.290 132 T C -1.092 173.370 174.700 -0.398 0.000 1.052 132 T CA -0.845 61.113 62.100 -0.237 0.000 1.017 132 T CB 1.239 70.072 68.868 -0.060 0.000 1.137 132 T HN 0.065 nan 8.240 nan 0.000 0.511 133 W N -0.035 121.302 121.300 0.062 0.000 2.706 133 W HA 0.604 5.261 4.660 -0.004 0.000 0.346 133 W C -0.417 176.112 176.519 0.016 0.000 1.071 133 W CA -0.789 56.595 57.345 0.065 0.000 1.206 133 W CB 1.870 31.382 29.460 0.086 0.000 1.413 133 W HN 0.593 nan 8.180 nan 0.000 0.542 134 T N 2.301 117.016 114.554 0.268 0.000 2.791 134 T HA 0.638 4.986 4.350 -0.004 0.000 0.288 134 T C -0.243 174.505 174.700 0.080 0.000 0.999 134 T CA -0.451 61.727 62.100 0.130 0.000 0.952 134 T CB 0.685 69.612 68.868 0.098 0.000 0.938 134 T HN 0.507 nan 8.240 nan 0.000 0.444 135 A N 2.128 124.933 122.820 -0.024 0.000 2.310 135 A HA 0.786 5.104 4.320 -0.004 0.000 0.299 135 A C 1.205 178.719 177.584 -0.116 0.000 1.147 135 A CA -0.496 51.446 52.037 -0.160 0.000 0.818 135 A CB 0.575 19.412 19.000 -0.271 0.000 1.096 135 A HN 0.940 nan 8.150 nan 0.000 0.495 136 A N 1.313 124.048 122.820 -0.142 0.000 2.115 136 A HA 0.411 4.729 4.320 -0.004 0.000 0.211 136 A C 0.505 178.059 177.584 -0.050 0.000 1.169 136 A CA 1.359 53.365 52.037 -0.051 0.000 0.787 136 A CB -0.179 18.832 19.000 0.019 0.000 0.858 136 A HN 0.929 nan 8.150 nan 0.000 0.474 137 D N -3.862 116.468 120.400 -0.115 0.000 2.752 137 D HA 0.311 4.948 4.640 -0.004 0.000 0.313 137 D C 0.621 176.826 176.300 -0.159 0.000 1.225 137 D CA -0.652 53.302 54.000 -0.077 0.000 0.976 137 D CB -0.110 40.707 40.800 0.029 0.000 1.443 137 D HN -0.189 nan 8.370 nan 0.000 0.515 138 M N 0.039 119.556 119.600 -0.139 0.000 2.117 138 M HA 0.032 4.510 4.480 -0.004 0.000 0.262 138 M C 2.057 178.209 176.300 -0.246 0.000 1.065 138 M CA 1.926 57.124 55.300 -0.171 0.000 1.114 138 M CB -1.532 30.986 32.600 -0.136 0.000 1.361 138 M HN 0.689 nan 8.290 nan 0.000 0.408 139 A N 0.365 122.996 122.820 -0.316 0.000 1.902 139 A HA -0.009 4.309 4.320 -0.004 0.000 0.217 139 A C 2.405 179.784 177.584 -0.342 0.000 1.181 139 A CA 2.116 53.941 52.037 -0.352 0.000 0.623 139 A CB -0.921 17.739 19.000 -0.565 0.000 0.818 139 A HN 0.487 nan 8.150 nan 0.000 0.443 140 A N -0.567 121.920 122.820 -0.554 0.000 2.070 140 A HA 0.034 4.352 4.320 -0.004 0.000 0.220 140 A C 2.086 179.299 177.584 -0.618 0.000 1.159 140 A CA 1.261 52.723 52.037 -0.958 0.000 0.656 140 A CB -0.528 17.738 19.000 -1.223 0.000 0.800 140 A HN 0.488 nan 8.150 nan 0.000 0.453 141 L N -0.328 120.630 121.223 -0.443 0.000 2.093 141 L HA -0.170 4.168 4.340 -0.004 0.000 0.208 141 L C 2.236 178.834 176.870 -0.453 0.000 1.085 141 L CA 0.655 55.232 54.840 -0.439 0.000 0.755 141 L CB -0.415 41.479 42.059 -0.276 0.000 0.904 141 L HN 0.313 nan 8.230 nan 0.000 0.435 142 I N -0.340 120.044 120.570 -0.310 0.000 2.226 142 I HA -0.246 3.922 4.170 -0.004 0.000 0.245 142 I C 2.513 178.430 176.117 -0.333 0.000 1.100 142 I CA 1.650 62.816 61.300 -0.222 0.000 1.374 142 I CB -1.627 36.259 38.000 -0.190 0.000 1.057 142 I HN 0.248 nan 8.210 nan 0.000 0.413 143 T N 0.716 114.974 114.554 -0.494 0.000 2.777 143 T HA -0.190 4.158 4.350 -0.004 0.000 0.266 143 T C 1.961 176.125 174.700 -0.893 0.000 1.040 143 T CA 1.433 63.057 62.100 -0.792 0.000 1.141 143 T CB -0.100 68.185 68.868 -0.971 0.000 0.868 143 T HN 0.311 nan 8.240 nan 0.000 0.444 144 K N 0.414 120.377 120.400 -0.728 0.000 2.032 144 K HA -0.193 4.124 4.320 -0.004 0.000 0.209 144 K C 2.047 178.448 176.600 -0.332 0.000 1.048 144 K CA 1.699 57.638 56.287 -0.580 0.000 0.927 144 K CB -0.209 31.995 32.500 -0.492 0.000 0.712 144 K HN 0.555 nan 8.250 nan 0.000 0.441 145 H N -0.338 118.622 119.070 -0.184 0.000 2.389 145 H HA -0.061 4.493 4.556 -0.003 0.000 0.299 145 H C 2.142 177.432 175.328 -0.063 0.000 1.081 145 H CA 1.397 57.392 56.048 -0.087 0.000 1.345 145 H CB 0.179 29.889 29.762 -0.086 0.000 1.393 145 H HN 0.210 nan 8.280 nan 0.000 0.520 146 K N 0.412 120.797 120.400 -0.025 0.000 2.002 146 K HA -0.178 4.139 4.320 -0.004 0.000 0.209 146 K C 1.515 178.207 176.600 0.153 0.000 1.048 146 K CA 1.471 57.764 56.287 0.010 0.000 0.930 146 K CB -0.065 32.379 32.500 -0.093 0.000 0.714 146 K HN 0.267 nan 8.250 nan 0.000 0.438 147 W N 1.933 123.113 121.300 -0.199 0.000 2.374 147 W HA -0.067 4.590 4.660 -0.004 0.000 0.288 147 W C 1.905 178.425 176.519 0.001 0.000 1.218 147 W CA 0.773 57.995 57.345 -0.205 0.000 1.245 147 W CB -0.656 28.437 29.460 -0.612 0.000 1.126 147 W HN 0.315 nan 8.180 nan 0.000 0.545 148 E N -0.371 119.983 120.200 0.257 0.000 2.047 148 E HA -0.205 4.143 4.350 -0.004 0.000 0.191 148 E C 2.147 178.862 176.600 0.190 0.000 0.987 148 E CA 1.126 57.694 56.400 0.281 0.000 0.799 148 E CB -0.361 29.496 29.700 0.263 0.000 0.752 148 E HN 0.240 nan 8.360 nan 0.000 0.449 149 Q N -0.163 119.726 119.800 0.147 0.000 2.124 149 Q HA -0.112 4.225 4.340 -0.004 0.000 0.202 149 Q C 1.926 177.981 176.000 0.091 0.000 0.977 149 Q CA 1.345 57.208 55.803 0.099 0.000 0.850 149 Q CB -0.037 28.744 28.738 0.071 0.000 0.901 149 Q HN 0.199 nan 8.270 nan 0.000 0.429 150 A N -0.374 122.511 122.820 0.109 0.000 2.275 150 A HA 0.332 4.650 4.320 -0.004 0.000 0.212 150 A C 1.360 178.988 177.584 0.074 0.000 1.201 150 A CA 0.771 52.856 52.037 0.079 0.000 0.843 150 A CB -0.017 19.028 19.000 0.075 0.000 0.873 150 A HN 0.407 nan 8.150 nan 0.000 0.492 151 G N 0.154 109.023 108.800 0.114 0.000 2.198 151 G HA2 -0.325 3.633 3.960 -0.004 0.000 0.257 151 G HA3 -0.325 3.633 3.960 -0.004 0.000 0.257 151 G C 0.597 175.564 174.900 0.113 0.000 1.042 151 G CA 0.975 46.145 45.100 0.116 0.000 0.791 151 G HN 0.581 nan 8.290 nan 0.000 0.502 152 E N 0.377 120.650 120.200 0.122 0.000 2.118 152 E HA 0.027 4.375 4.350 -0.004 0.000 0.195 152 E C 2.681 179.413 176.600 0.220 0.000 0.992 152 E CA 2.513 58.929 56.400 0.027 0.000 0.804 152 E CB -0.583 28.902 29.700 -0.357 0.000 0.741 152 E HN 1.078 nan 8.360 nan 0.000 0.458 153 A N 0.720 123.782 122.820 0.402 0.000 1.902 153 A HA -0.242 4.075 4.320 -0.004 0.000 0.217 153 A C 2.244 179.853 177.584 0.042 0.000 1.181 153 A CA 1.758 53.875 52.037 0.133 0.000 0.623 153 A CB -0.708 18.251 19.000 -0.067 0.000 0.818 153 A HN 0.444 nan 8.150 nan 0.000 0.443 154 E N -0.451 119.789 120.200 0.067 0.000 2.058 154 E HA -0.253 4.095 4.350 -0.004 0.000 0.194 154 E C 2.334 178.963 176.600 0.049 0.000 0.997 154 E CA 1.311 57.737 56.400 0.043 0.000 0.801 154 E CB -0.180 29.548 29.700 0.047 0.000 0.746 154 E HN 0.582 nan 8.360 nan 0.000 0.450 155 R N 0.254 120.785 120.500 0.051 0.000 2.091 155 R HA -0.152 4.186 4.340 -0.004 0.000 0.238 155 R C 2.524 178.875 176.300 0.085 0.000 1.136 155 R CA 1.302 57.431 56.100 0.049 0.000 0.959 155 R CB -0.178 30.126 30.300 0.008 0.000 0.856 155 R HN 0.234 nan 8.270 nan 0.000 0.437 156 L N -0.223 121.051 121.223 0.085 0.000 2.109 156 L HA -0.088 4.249 4.340 -0.004 0.000 0.207 156 L C 2.837 179.798 176.870 0.152 0.000 1.086 156 L CA 1.108 56.031 54.840 0.137 0.000 0.760 156 L CB -0.481 41.650 42.059 0.120 0.000 0.910 156 L HN 0.238 nan 8.230 nan 0.000 0.437 157 R N 0.615 121.157 120.500 0.070 0.000 2.091 157 R HA -0.201 4.137 4.340 -0.004 0.000 0.238 157 R C 2.311 178.652 176.300 0.068 0.000 1.136 157 R CA 1.532 57.658 56.100 0.044 0.000 0.959 157 R CB -0.216 30.085 30.300 0.002 0.000 0.856 157 R HN 0.340 nan 8.270 nan 0.000 0.437 158 A N 0.188 123.059 122.820 0.084 0.000 1.877 158 A HA -0.235 4.082 4.320 -0.004 0.000 0.216 158 A C 2.036 179.688 177.584 0.113 0.000 1.186 158 A CA 1.458 53.544 52.037 0.082 0.000 0.620 158 A CB -0.970 18.080 19.000 0.083 0.000 0.822 158 A HN 0.643 nan 8.150 nan 0.000 0.443 159 Y N 0.570 120.906 120.300 0.061 0.000 2.145 159 Y HA -0.161 4.387 4.550 -0.004 0.000 0.286 159 Y C 1.927 177.895 175.900 0.114 0.000 1.145 159 Y CA 1.928 60.083 58.100 0.093 0.000 1.148 159 Y CB -0.323 38.192 38.460 0.093 0.000 0.981 159 Y HN 0.204 nan 8.280 nan 0.000 0.507 160 L N -0.006 121.257 121.223 0.067 0.000 2.056 160 L HA -0.180 4.157 4.340 -0.004 0.000 0.207 160 L C 2.322 179.165 176.870 -0.046 0.000 1.078 160 L CA 1.806 56.645 54.840 -0.001 0.000 0.749 160 L CB -0.521 41.618 42.059 0.134 0.000 0.901 160 L HN 0.267 nan 8.230 nan 0.000 0.433 161 E N -0.510 119.680 120.200 -0.017 0.000 2.216 161 E HA -0.061 4.287 4.350 -0.004 0.000 0.192 161 E C 1.820 178.399 176.600 -0.035 0.000 0.988 161 E CA 0.763 57.152 56.400 -0.018 0.000 0.834 161 E CB 0.089 29.786 29.700 -0.006 0.000 0.772 161 E HN 0.547 nan 8.360 nan 0.000 0.479 162 G N 0.146 108.916 108.800 -0.050 0.000 2.534 162 G HA2 -0.081 3.877 3.960 -0.004 0.000 0.220 162 G HA3 -0.081 3.877 3.960 -0.004 0.000 0.220 162 G C 1.404 176.257 174.900 -0.079 0.000 1.699 162 G CA 0.480 45.549 45.100 -0.051 0.000 0.769 162 G HN 0.053 nan 8.290 nan 0.000 0.632 163 T N 0.780 115.295 114.554 -0.066 0.000 2.594 163 T HA -0.325 4.023 4.350 -0.004 0.000 0.266 163 T C 2.288 176.980 174.700 -0.014 0.000 1.070 163 T CA 1.807 63.908 62.100 0.002 0.000 1.166 163 T CB -0.911 68.022 68.868 0.108 0.000 0.862 163 T HN 0.364 nan 8.240 nan 0.000 0.436 164 c N 1.034 119.401 118.600 -0.389 0.000 2.413 164 c HA -0.075 4.493 4.570 -0.004 0.000 0.276 164 c C 2.841 176.949 174.090 0.029 0.000 1.236 164 c CA 0.874 57.068 56.329 -0.224 0.000 1.735 164 c CB -1.301 40.977 42.510 -0.385 0.000 2.031 164 c HN 0.443 nan 8.230 nan 0.000 0.474 165 V N 0.627 120.525 119.914 -0.027 0.000 2.343 165 V HA -0.200 3.918 4.120 -0.004 0.000 0.247 165 V C 2.385 178.457 176.094 -0.037 0.000 1.051 165 V CA 2.392 64.691 62.300 -0.002 0.000 1.036 165 V CB -0.818 30.994 31.823 -0.019 0.000 0.654 165 V HN 0.603 nan 8.190 nan 0.000 0.451 166 E N -1.139 119.008 120.200 -0.089 0.000 2.077 166 E HA -0.257 4.091 4.350 -0.004 0.000 0.193 166 E C 2.037 178.459 176.600 -0.298 0.000 0.989 166 E CA 1.766 58.041 56.400 -0.208 0.000 0.800 166 E CB -0.220 29.311 29.700 -0.281 0.000 0.746 166 E HN 0.723 nan 8.360 nan 0.000 0.452 167 W N 0.547 121.738 121.300 -0.181 0.000 2.388 167 W HA -0.100 4.559 4.660 -0.003 0.000 0.294 167 W C 2.148 178.363 176.519 -0.506 0.000 1.212 167 W CA 0.067 57.190 57.345 -0.370 0.000 1.271 167 W CB -0.253 29.095 29.460 -0.187 0.000 1.126 167 W HN 0.130 nan 8.180 nan 0.000 0.535 168 L N 1.141 122.390 121.223 0.044 0.000 2.017 168 L HA -0.159 4.179 4.340 -0.004 0.000 0.208 168 L C 2.310 179.149 176.870 -0.052 0.000 1.073 168 L CA 1.908 56.797 54.840 0.082 0.000 0.745 168 L CB -0.909 41.218 42.059 0.114 0.000 0.894 168 L HN -0.076 nan 8.230 nan 0.000 0.432 169 R N -0.725 119.712 120.500 -0.106 0.000 2.080 169 R HA -0.240 4.097 4.340 -0.004 0.000 0.236 169 R C 2.373 178.577 176.300 -0.160 0.000 1.137 169 R CA 1.755 57.773 56.100 -0.136 0.000 0.943 169 R CB -0.567 29.651 30.300 -0.136 0.000 0.846 169 R HN 0.317 nan 8.270 nan 0.000 0.431 170 R N 0.514 120.872 120.500 -0.237 0.000 2.112 170 R HA -0.231 4.107 4.340 -0.004 0.000 0.242 170 R C 1.936 178.194 176.300 -0.069 0.000 1.137 170 R CA 1.963 57.923 56.100 -0.234 0.000 0.944 170 R CB -0.820 29.229 30.300 -0.418 0.000 0.857 170 R HN 0.249 nan 8.270 nan 0.000 0.435 171 Y N 0.554 120.892 120.300 0.063 0.000 2.145 171 Y HA -0.079 4.469 4.550 -0.002 0.000 0.286 171 Y C 2.227 178.015 175.900 -0.186 0.000 1.145 171 Y CA 1.082 59.220 58.100 0.064 0.000 1.148 171 Y CB -0.778 37.699 38.460 0.030 0.000 0.981 171 Y HN 0.027 nan 8.280 nan 0.000 0.507 172 L N -0.276 120.886 121.223 -0.101 0.000 2.127 172 L HA -0.248 4.090 4.340 -0.004 0.000 0.211 172 L C 2.440 179.155 176.870 -0.257 0.000 1.089 172 L CA 1.195 55.860 54.840 -0.291 0.000 0.757 172 L CB -0.463 41.400 42.059 -0.327 0.000 0.899 172 L HN 0.118 nan 8.230 nan 0.000 0.434 173 K N 0.139 120.450 120.400 -0.149 0.000 2.063 173 K HA -0.142 4.175 4.320 -0.004 0.000 0.208 173 K C 1.809 178.349 176.600 -0.101 0.000 1.048 173 K CA 1.337 57.558 56.287 -0.109 0.000 0.928 173 K CB -0.493 31.967 32.500 -0.066 0.000 0.713 173 K HN 0.442 nan 8.250 nan 0.000 0.442 174 N N -0.485 118.180 118.700 -0.057 0.000 2.250 174 N HA -0.072 4.666 4.740 -0.004 0.000 0.181 174 N C 1.517 176.862 175.510 -0.274 0.000 1.017 174 N CA 1.378 54.443 53.050 0.026 0.000 0.866 174 N CB 0.061 38.775 38.487 0.379 0.000 0.985 174 N HN 0.298 nan 8.380 nan 0.000 0.429 175 G N -0.205 108.068 108.800 -0.878 0.000 3.979 175 G HA2 0.010 3.968 3.960 -0.004 0.000 0.287 175 G HA3 0.010 3.968 3.960 -0.004 0.000 0.287 175 G C 0.885 175.257 174.900 -0.880 0.000 1.011 175 G CA -0.390 43.804 45.100 -1.510 0.000 0.818 175 G HN 0.212 nan 8.290 nan 0.000 0.470 176 N N 1.069 119.454 118.700 -0.526 0.000 2.104 176 N HA -0.175 4.562 4.740 -0.004 0.000 0.190 176 N C 2.463 177.856 175.510 -0.195 0.000 1.024 176 N CA 1.375 54.233 53.050 -0.320 0.000 0.853 176 N CB 0.048 38.385 38.487 -0.249 0.000 1.008 176 N HN 0.257 nan 8.380 nan 0.000 0.424 177 A N 0.306 123.018 122.820 -0.180 0.000 1.883 177 A HA -0.133 4.185 4.320 -0.004 0.000 0.217 177 A C 2.340 179.882 177.584 -0.070 0.000 1.186 177 A CA 2.106 54.088 52.037 -0.092 0.000 0.624 177 A CB -1.128 17.829 19.000 -0.072 0.000 0.822 177 A HN 0.420 nan 8.150 nan 0.000 0.444 178 T N 0.541 115.016 114.554 -0.131 0.000 2.777 178 T HA -0.063 4.285 4.350 -0.004 0.000 0.266 178 T C 1.768 176.480 174.700 0.020 0.000 1.040 178 T CA 1.444 63.517 62.100 -0.045 0.000 1.141 178 T CB -0.406 68.450 68.868 -0.021 0.000 0.868 178 T HN 0.378 nan 8.240 nan 0.000 0.444 179 L N 0.515 121.716 121.223 -0.036 0.000 2.191 179 L HA -0.041 4.297 4.340 -0.004 0.000 0.212 179 L C 1.798 178.757 176.870 0.148 0.000 1.103 179 L CA 0.520 55.415 54.840 0.092 0.000 0.769 179 L CB -0.450 41.625 42.059 0.026 0.000 0.908 179 L HN 0.232 nan 8.230 nan 0.000 0.438 180 L N -0.080 121.199 121.223 0.092 0.000 2.591 180 L HA 0.052 4.390 4.340 -0.004 0.000 0.228 180 L C 1.399 178.350 176.870 0.136 0.000 1.133 180 L CA 0.619 55.525 54.840 0.109 0.000 0.880 180 L CB -1.162 40.938 42.059 0.068 0.000 1.033 180 L HN 0.338 nan 8.230 nan 0.000 0.450 181 R N 0.581 121.170 120.500 0.149 0.000 2.694 181 R HA 0.337 4.675 4.340 -0.004 0.000 0.268 181 R C -0.179 176.287 176.300 0.278 0.000 1.061 181 R CA 0.187 56.380 56.100 0.154 0.000 1.133 181 R CB 0.166 30.517 30.300 0.084 0.000 1.020 181 R HN 0.172 nan 8.270 nan 0.000 0.475 182 T N -1.160 113.548 114.554 0.256 0.000 2.903 182 T HA 0.354 4.702 4.350 -0.004 0.000 0.299 182 T C -1.187 173.691 174.700 0.298 0.000 1.093 182 T CA -1.109 61.206 62.100 0.359 0.000 1.002 182 T CB 2.060 71.103 68.868 0.292 0.000 1.127 182 T HN 0.609 nan 8.240 nan 0.000 0.488 183 D N 1.887 122.504 120.400 0.362 0.000 2.549 183 D HA 0.396 5.034 4.640 -0.004 0.000 0.251 183 D C -0.376 176.041 176.300 0.195 0.000 1.153 183 D CA -0.410 53.733 54.000 0.238 0.000 0.861 183 D CB 2.204 43.136 40.800 0.221 0.000 1.207 183 D HN 0.537 nan 8.370 nan 0.000 0.543 184 S N 2.815 118.595 115.700 0.133 0.000 2.564 184 S HA 0.251 4.719 4.470 -0.004 0.000 0.278 184 S C -2.041 172.580 174.600 0.035 0.000 1.333 184 S CA -0.843 57.393 58.200 0.060 0.000 1.048 184 S CB 0.770 64.018 63.200 0.079 0.000 0.900 184 S HN 0.363 nan 8.310 nan 0.000 0.505 185 P HA 0.225 nan 4.420 nan 0.000 0.275 185 P C -1.076 176.277 177.300 0.088 0.000 1.228 185 P CA -0.387 62.757 63.100 0.073 0.000 0.786 185 P CB 0.532 32.160 31.700 -0.120 0.000 0.927 186 K N 1.376 121.866 120.400 0.150 0.000 2.235 186 K HA 0.665 4.982 4.320 -0.004 0.000 0.266 186 K C -0.327 176.388 176.600 0.193 0.000 0.980 186 K CA -0.559 55.804 56.287 0.128 0.000 0.849 186 K CB 1.560 34.125 32.500 0.109 0.000 1.098 186 K HN 0.508 nan 8.250 nan 0.000 0.445 187 A N 3.010 125.933 122.820 0.170 0.000 2.380 187 A HA 0.722 5.040 4.320 -0.004 0.000 0.315 187 A C -1.201 176.564 177.584 0.301 0.000 1.101 187 A CA -0.615 51.558 52.037 0.226 0.000 0.771 187 A CB 0.992 20.049 19.000 0.095 0.000 1.287 187 A HN 0.927 nan 8.150 nan 0.000 0.436 188 H N -1.496 117.686 119.070 0.188 0.000 3.003 188 H HA 0.618 5.171 4.556 -0.004 0.000 0.327 188 H C -2.304 173.224 175.328 0.332 0.000 1.353 188 H CA -0.858 55.308 56.048 0.196 0.000 1.142 188 H CB 0.585 30.435 29.762 0.147 0.000 1.864 188 H HN 0.530 nan 8.280 nan 0.000 0.529 189 V N 2.100 122.194 119.914 0.301 0.000 2.448 189 V HA 0.432 4.550 4.120 -0.004 0.000 0.295 189 V C 0.457 176.865 176.094 0.524 0.000 1.025 189 V CA -0.215 62.318 62.300 0.389 0.000 0.859 189 V CB 1.417 33.549 31.823 0.516 0.000 0.988 189 V HN 1.014 nan 8.190 nan 0.000 0.431 190 T N 0.582 115.379 114.554 0.406 0.000 2.945 190 T HA 0.513 4.861 4.350 -0.004 0.000 0.286 190 T C -0.613 173.948 174.700 -0.231 0.000 1.025 190 T CA -0.634 61.617 62.100 0.252 0.000 1.039 190 T CB 1.776 70.858 68.868 0.356 0.000 1.068 190 T HN 0.679 nan 8.240 nan 0.000 0.497 191 H N 1.458 120.021 119.070 -0.844 0.000 2.505 191 H HA 0.361 4.915 4.556 -0.004 0.000 0.338 191 H C -0.926 173.764 175.328 -1.062 0.000 1.057 191 H CA -0.463 54.915 56.048 -1.117 0.000 1.202 191 H CB 0.790 29.503 29.762 -1.748 0.000 1.466 191 H HN 0.744 nan 8.280 nan 0.000 0.499 192 H N 2.186 121.000 119.070 -0.427 0.000 2.717 192 H HA 0.142 4.696 4.556 -0.003 0.000 0.366 192 H C 0.006 175.183 175.328 -0.252 0.000 1.132 192 H CA -0.721 55.192 56.048 -0.224 0.000 1.180 192 H CB 2.033 31.674 29.762 -0.202 0.000 1.678 192 H HN 0.617 nan 8.280 nan 0.000 0.537 193 S N 3.089 118.782 115.700 -0.012 0.000 2.580 193 S HA 0.463 4.931 4.470 -0.004 0.000 0.274 193 S C 0.227 174.791 174.600 -0.060 0.000 1.329 193 S CA -0.621 57.555 58.200 -0.040 0.000 1.036 193 S CB 1.441 64.640 63.200 -0.002 0.000 0.919 193 S HN 0.569 nan 8.310 nan 0.000 0.515 194 R N 0.948 121.401 120.500 -0.078 0.000 2.836 194 R HA 0.490 4.828 4.340 -0.004 0.000 0.269 194 R C -3.024 173.241 176.300 -0.058 0.000 1.010 194 R CA -2.362 53.692 56.100 -0.077 0.000 0.930 194 R CB 1.312 31.546 30.300 -0.110 0.000 1.218 194 R HN 0.443 nan 8.270 nan 0.000 0.473 195 P HA -0.011 nan 4.420 nan 0.000 0.263 195 P C -0.682 176.595 177.300 -0.040 0.000 1.195 195 P CA 0.615 63.692 63.100 -0.038 0.000 0.762 195 P CB 0.350 32.029 31.700 -0.034 0.000 0.799 196 E N 0.729 120.911 120.200 -0.031 0.000 4.788 196 E HA -0.195 4.153 4.350 -0.004 0.000 0.194 196 E C -0.416 176.162 176.600 -0.036 0.000 1.477 196 E CA 0.671 57.054 56.400 -0.029 0.000 2.443 196 E CB -1.130 28.553 29.700 -0.028 0.000 2.075 196 E HN 0.672 nan 8.360 nan 0.000 0.466 197 D N 2.108 122.488 120.400 -0.034 0.000 2.376 197 D HA 0.134 4.772 4.640 -0.004 0.000 0.278 197 D C -0.074 176.190 176.300 -0.059 0.000 1.384 197 D CA 0.716 54.693 54.000 -0.039 0.000 1.033 197 D CB 0.265 41.045 40.800 -0.032 0.000 1.102 197 D HN 0.320 nan 8.370 nan 0.000 0.530 198 K N 0.664 121.018 120.400 -0.076 0.000 2.670 198 K HA 0.650 4.968 4.320 -0.004 0.000 0.289 198 K C -0.918 175.590 176.600 -0.154 0.000 1.045 198 K CA -0.835 55.382 56.287 -0.116 0.000 0.834 198 K CB 1.889 34.323 32.500 -0.109 0.000 1.531 198 K HN 0.493 nan 8.250 nan 0.000 0.376 199 V N -2.951 116.825 119.914 -0.231 0.000 2.934 199 V HA 0.422 4.540 4.120 -0.004 0.000 0.256 199 V C -1.314 174.529 176.094 -0.419 0.000 1.791 199 V CA -0.825 61.263 62.300 -0.353 0.000 0.927 199 V CB 1.449 32.967 31.823 -0.509 0.000 1.354 199 V HN 0.672 nan 8.190 nan 0.000 0.455 200 T N 5.217 119.517 114.554 -0.424 0.000 2.771 200 T HA 0.737 5.085 4.350 -0.004 0.000 0.281 200 T C -0.347 174.096 174.700 -0.428 0.000 0.982 200 T CA -0.385 61.492 62.100 -0.372 0.000 0.978 200 T CB 1.122 69.852 68.868 -0.230 0.000 0.930 200 T HN 0.701 nan 8.240 nan 0.000 0.447 201 L N 3.667 124.590 121.223 -0.501 0.000 2.296 201 L HA 0.605 4.943 4.340 -0.004 0.000 0.286 201 L C 0.319 177.096 176.870 -0.156 0.000 1.023 201 L CA -0.781 53.815 54.840 -0.406 0.000 0.812 201 L CB 1.428 43.087 42.059 -0.666 0.000 1.223 201 L HN 0.393 nan 8.230 nan 0.000 0.421 202 R N 2.693 123.247 120.500 0.091 0.000 2.393 202 R HA 0.426 4.764 4.340 -0.004 0.000 0.315 202 R C -1.295 175.118 176.300 0.189 0.000 0.952 202 R CA -0.428 55.700 56.100 0.047 0.000 0.842 202 R CB 1.661 31.770 30.300 -0.318 0.000 1.163 202 R HN 0.694 nan 8.270 nan 0.000 0.450 203 c N 6.660 125.414 118.600 0.257 0.000 2.255 203 c HA 0.536 5.103 4.570 -0.004 0.000 0.326 203 c C -0.979 173.104 174.090 -0.013 0.000 1.258 203 c CA -0.644 55.745 56.329 0.100 0.000 1.676 203 c CB -0.655 41.753 42.510 -0.170 0.000 2.314 203 c HN 0.874 nan 8.230 nan 0.000 0.509 204 W N 4.455 125.734 121.300 -0.034 0.000 2.469 204 W HA 0.605 5.261 4.660 -0.007 0.000 0.320 204 W C 0.033 176.618 176.519 0.110 0.000 1.086 204 W CA -0.442 56.935 57.345 0.052 0.000 1.211 204 W CB 1.290 30.689 29.460 -0.102 0.000 1.298 204 W HN 0.888 nan 8.180 nan 0.000 0.525 205 A N 4.752 127.842 122.820 0.450 0.000 2.311 205 A HA 0.868 5.186 4.320 -0.004 0.000 0.306 205 A C -1.259 176.693 177.584 0.613 0.000 1.189 205 A CA -0.572 51.680 52.037 0.359 0.000 0.791 205 A CB 0.473 19.518 19.000 0.076 0.000 1.172 205 A HN 0.705 nan 8.150 nan 0.000 0.481 206 L N 1.279 122.808 121.223 0.510 0.000 2.333 206 L HA 0.720 5.058 4.340 -0.004 0.000 0.263 206 L C 1.201 178.259 176.870 0.313 0.000 1.014 206 L CA -0.403 54.683 54.840 0.409 0.000 0.820 206 L CB 2.017 44.244 42.059 0.281 0.000 1.352 206 L HN 1.163 nan 8.230 nan 0.000 0.421 207 G N 1.513 110.390 108.800 0.130 0.000 2.283 207 G HA2 -0.307 3.651 3.960 -0.004 0.000 0.280 207 G HA3 -0.307 3.651 3.960 -0.004 0.000 0.280 207 G C -0.266 174.700 174.900 0.110 0.000 1.029 207 G CA 0.758 45.892 45.100 0.057 0.000 0.840 207 G HN 0.538 nan 8.290 nan 0.000 0.505 208 F N -1.698 118.309 119.950 0.096 0.000 2.403 208 F HA 0.874 5.400 4.527 -0.002 0.000 0.326 208 F C -0.217 175.755 175.800 0.288 0.000 1.081 208 F CA -2.685 55.337 58.000 0.037 0.000 1.041 208 F CB 1.203 40.041 39.000 -0.271 0.000 1.234 208 F HN 0.187 nan 8.300 nan 0.000 0.503 209 Y N 2.415 122.953 120.300 0.396 0.000 2.474 209 Y HA 0.436 4.983 4.550 -0.005 0.000 0.326 209 Y C -2.932 173.282 175.900 0.524 0.000 1.160 209 Y CA -2.370 56.004 58.100 0.456 0.000 1.056 209 Y CB 2.102 40.727 38.460 0.275 0.000 1.330 209 Y HN 0.526 nan 8.280 nan 0.000 0.447 210 P HA 0.187 nan 4.420 nan 0.000 0.293 210 P C -0.048 177.226 177.300 -0.044 0.000 1.298 210 P CA 0.606 63.274 63.100 -0.720 0.000 0.757 210 P CB 0.795 32.142 31.700 -0.589 0.000 1.262 211 A N -0.895 121.689 122.820 -0.394 0.000 2.014 211 A HA -0.078 4.240 4.320 -0.004 0.000 0.218 211 A C 0.368 177.950 177.584 -0.003 0.000 1.163 211 A CA 1.020 52.761 52.037 -0.493 0.000 0.652 211 A CB -1.609 16.585 19.000 -1.344 0.000 0.808 211 A HN 0.543 nan 8.150 nan 0.000 0.449 212 D N -0.508 119.847 120.400 -0.074 0.000 2.472 212 D HA 0.429 5.066 4.640 -0.004 0.000 0.248 212 D C -0.327 175.972 176.300 -0.001 0.000 1.174 212 D CA 0.857 54.819 54.000 -0.064 0.000 0.883 212 D CB 0.718 41.441 40.800 -0.128 0.000 1.149 212 D HN 0.399 nan 8.370 nan 0.000 0.488 213 I N 0.628 121.191 120.570 -0.011 0.000 2.947 213 I HA 0.312 4.479 4.170 -0.004 0.000 0.301 213 I C -1.454 174.642 176.117 -0.035 0.000 1.453 213 I CA -0.390 60.886 61.300 -0.040 0.000 0.984 213 I CB 2.209 40.037 38.000 -0.286 0.000 1.333 213 I HN 0.218 nan 8.210 nan 0.000 0.475 214 T N 6.126 120.688 114.554 0.013 0.000 2.879 214 T HA 0.575 4.923 4.350 -0.004 0.000 0.290 214 T C -0.977 173.795 174.700 0.121 0.000 0.993 214 T CA -0.418 61.710 62.100 0.046 0.000 0.975 214 T CB 1.346 70.219 68.868 0.009 0.000 0.981 214 T HN 0.287 nan 8.240 nan 0.000 0.439 215 L N 3.630 124.889 121.223 0.059 0.000 2.341 215 L HA 0.784 5.121 4.340 -0.004 0.000 0.278 215 L C 0.412 177.320 176.870 0.062 0.000 1.005 215 L CA -0.827 54.035 54.840 0.037 0.000 0.818 215 L CB 1.944 43.994 42.059 -0.014 0.000 1.259 215 L HN 0.773 nan 8.230 nan 0.000 0.418 216 T N -2.154 112.439 114.554 0.065 0.000 2.903 216 T HA 0.581 4.929 4.350 -0.004 0.000 0.299 216 T C -1.398 173.320 174.700 0.031 0.000 1.093 216 T CA -0.715 61.452 62.100 0.111 0.000 1.002 216 T CB 1.581 70.557 68.868 0.179 0.000 1.127 216 T HN 0.427 nan 8.240 nan 0.000 0.488 217 W N 0.833 122.251 121.300 0.196 0.000 2.632 217 W HA 0.604 5.261 4.660 -0.005 0.000 0.328 217 W C -0.080 176.579 176.519 0.233 0.000 1.044 217 W CA -0.581 56.906 57.345 0.236 0.000 1.225 217 W CB 2.174 31.751 29.460 0.196 0.000 1.396 217 W HN 0.664 nan 8.180 nan 0.000 0.499 218 Q N 2.728 122.868 119.800 0.566 0.000 2.353 218 Q HA 0.513 4.851 4.340 -0.004 0.000 0.268 218 Q C -1.479 174.695 176.000 0.289 0.000 1.045 218 Q CA -1.345 54.663 55.803 0.342 0.000 0.811 218 Q CB 2.772 31.647 28.738 0.229 0.000 1.305 218 Q HN 0.326 nan 8.270 nan 0.000 0.447 219 L N 3.864 125.154 121.223 0.111 0.000 2.294 219 L HA 0.403 4.741 4.340 -0.004 0.000 0.283 219 L C -0.967 175.877 176.870 -0.043 0.000 1.015 219 L CA -0.118 54.643 54.840 -0.133 0.000 0.831 219 L CB 0.756 42.687 42.059 -0.214 0.000 1.217 219 L HN 0.594 nan 8.230 nan 0.000 0.420 220 N N 4.720 123.401 118.700 -0.032 0.000 2.669 220 N HA -0.229 4.509 4.740 -0.004 0.000 0.266 220 N C 1.070 176.590 175.510 0.017 0.000 1.024 220 N CA 1.248 54.297 53.050 -0.001 0.000 0.766 220 N CB -1.139 37.343 38.487 -0.007 0.000 0.898 220 N HN 1.231 nan 8.380 nan 0.000 0.548 221 G N -0.756 108.067 108.800 0.038 0.000 2.284 221 G HA2 -0.370 3.588 3.960 -0.004 0.000 0.247 221 G HA3 -0.370 3.588 3.960 -0.004 0.000 0.247 221 G C -0.110 174.797 174.900 0.011 0.000 1.012 221 G CA 0.664 45.777 45.100 0.022 0.000 0.618 221 G HN 0.676 nan 8.290 nan 0.000 0.521 222 E N 1.296 121.511 120.200 0.024 0.000 2.197 222 E HA 0.460 4.808 4.350 -0.004 0.000 0.281 222 E C -0.053 176.580 176.600 0.055 0.000 0.995 222 E CA -0.547 55.870 56.400 0.027 0.000 0.808 222 E CB 0.531 30.247 29.700 0.027 0.000 1.093 222 E HN 0.461 nan 8.360 nan 0.000 0.394 223 E N 3.576 123.800 120.200 0.041 0.000 2.376 223 E HA 0.093 4.440 4.350 -0.004 0.000 0.266 223 E C -0.337 176.325 176.600 0.104 0.000 1.009 223 E CA -0.017 56.428 56.400 0.075 0.000 0.902 223 E CB 0.837 30.557 29.700 0.033 0.000 0.972 223 E HN 0.423 nan 8.360 nan 0.000 0.439 224 L N 3.881 125.206 121.223 0.170 0.000 2.399 224 L HA 0.289 4.627 4.340 -0.004 0.000 0.266 224 L C 0.941 177.887 176.870 0.126 0.000 1.114 224 L CA -0.059 54.878 54.840 0.161 0.000 0.804 224 L CB 0.622 42.820 42.059 0.231 0.000 1.146 224 L HN 0.625 nan 8.230 nan 0.000 0.451 225 I N -0.382 120.241 120.570 0.089 0.000 3.664 225 I HA -0.041 4.127 4.170 -0.004 0.000 0.251 225 I C 1.896 178.043 176.117 0.050 0.000 1.134 225 I CA -0.088 61.250 61.300 0.063 0.000 1.520 225 I CB -0.070 37.954 38.000 0.040 0.000 1.638 225 I HN 0.652 nan 8.210 nan 0.000 0.431 226 Q N 1.304 121.127 119.800 0.039 0.000 2.029 226 Q HA -0.259 4.079 4.340 -0.004 0.000 0.209 226 Q C 0.763 176.772 176.000 0.015 0.000 0.999 226 Q CA 1.810 57.627 55.803 0.024 0.000 0.857 226 Q CB -0.207 28.544 28.738 0.021 0.000 0.926 226 Q HN 0.432 nan 8.270 nan 0.000 0.415 227 D N -0.204 120.204 120.400 0.014 0.000 2.319 227 D HA 0.092 4.730 4.640 -0.004 0.000 0.230 227 D C 0.173 176.454 176.300 -0.031 0.000 1.094 227 D CA 0.141 54.129 54.000 -0.020 0.000 0.856 227 D CB 0.116 40.889 40.800 -0.044 0.000 0.915 227 D HN 0.215 nan 8.370 nan 0.000 0.517 228 M N 0.594 120.203 119.600 0.016 0.000 2.444 228 M HA 0.243 4.721 4.480 -0.004 0.000 0.319 228 M C -0.623 175.710 176.300 0.055 0.000 1.183 228 M CA -0.295 55.033 55.300 0.048 0.000 1.032 228 M CB 1.965 34.641 32.600 0.126 0.000 1.569 228 M HN -0.300 nan 8.290 nan 0.000 0.468 229 E N 2.803 123.063 120.200 0.101 0.000 2.290 229 E HA 0.560 4.908 4.350 -0.004 0.000 0.274 229 E C -2.145 174.493 176.600 0.064 0.000 0.889 229 E CA -0.569 55.885 56.400 0.090 0.000 0.760 229 E CB 1.739 31.531 29.700 0.155 0.000 1.206 229 E HN 0.721 nan 8.360 nan 0.000 0.419 230 L N 3.320 124.463 121.223 -0.133 0.000 2.333 230 L HA 0.677 5.015 4.340 -0.004 0.000 0.263 230 L C -0.521 176.004 176.870 -0.574 0.000 1.014 230 L CA -1.238 53.411 54.840 -0.318 0.000 0.820 230 L CB 2.024 43.988 42.059 -0.158 0.000 1.352 230 L HN 0.434 nan 8.230 nan 0.000 0.421 231 V N -2.318 117.109 119.914 -0.811 0.000 2.881 231 V HA 0.553 4.671 4.120 -0.004 0.000 0.316 231 V C -0.247 175.632 176.094 -0.358 0.000 1.070 231 V CA -1.010 60.886 62.300 -0.675 0.000 0.976 231 V CB 1.696 32.941 31.823 -0.964 0.000 1.038 231 V HN 0.575 nan 8.190 nan 0.000 0.446 232 E N 1.185 121.255 120.200 -0.216 0.000 2.398 232 E HA 0.218 4.566 4.350 -0.004 0.000 0.263 232 E C 0.198 176.758 176.600 -0.066 0.000 1.046 232 E CA 0.054 56.385 56.400 -0.114 0.000 0.908 232 E CB 0.828 30.485 29.700 -0.072 0.000 0.963 232 E HN 0.835 nan 8.360 nan 0.000 0.431 233 T N 3.734 118.281 114.554 -0.011 0.000 2.928 233 T HA 0.150 4.497 4.350 -0.004 0.000 0.305 233 T C 0.598 175.358 174.700 0.101 0.000 1.035 233 T CA 0.195 62.345 62.100 0.083 0.000 1.145 233 T CB 0.199 69.117 68.868 0.084 0.000 0.963 233 T HN 0.355 nan 8.240 nan 0.000 0.545 234 R N 2.923 123.539 120.500 0.193 0.000 2.771 234 R HA 0.545 4.883 4.340 -0.004 0.000 0.274 234 R C -3.327 173.156 176.300 0.306 0.000 0.987 234 R CA -2.488 53.741 56.100 0.216 0.000 0.908 234 R CB 1.478 31.854 30.300 0.128 0.000 1.213 234 R HN 0.276 nan 8.270 nan 0.000 0.468 235 P HA 0.069 nan 4.420 nan 0.000 0.276 235 P C 0.037 177.268 177.300 -0.114 0.000 1.235 235 P CA -0.049 62.991 63.100 -0.101 0.000 0.772 235 P CB 1.614 33.277 31.700 -0.061 0.000 0.871 236 A N 3.387 126.076 122.820 -0.219 0.000 2.067 236 A HA 0.265 4.583 4.320 -0.004 0.000 0.217 236 A C 1.691 179.212 177.584 -0.106 0.000 1.156 236 A CA 1.358 53.326 52.037 -0.115 0.000 0.683 236 A CB -1.177 17.748 19.000 -0.126 0.000 0.808 236 A HN 0.690 nan 8.150 nan 0.000 0.455 237 G N -0.164 108.543 108.800 -0.156 0.000 2.195 237 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.224 237 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.224 237 G C 0.228 175.058 174.900 -0.118 0.000 0.990 237 G CA 0.740 45.773 45.100 -0.112 0.000 0.639 237 G HN 0.817 nan 8.290 nan 0.000 0.514 238 D N -0.583 119.730 120.400 -0.144 0.000 2.462 238 D HA 0.466 5.104 4.640 -0.004 0.000 0.221 238 D C 1.651 177.863 176.300 -0.148 0.000 1.173 238 D CA 0.550 54.477 54.000 -0.121 0.000 0.831 238 D CB -0.141 40.602 40.800 -0.095 0.000 1.001 238 D HN 1.525 nan 8.370 nan 0.000 0.499 239 G N 0.014 108.687 108.800 -0.211 0.000 2.232 239 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.226 239 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.226 239 G C 0.552 175.282 174.900 -0.284 0.000 0.996 239 G CA 0.289 45.263 45.100 -0.210 0.000 0.626 239 G HN 0.794 nan 8.290 nan 0.000 0.509 240 T N -1.253 113.096 114.554 -0.342 0.000 2.923 240 T HA 0.806 5.154 4.350 -0.004 0.000 0.281 240 T C -0.113 174.127 174.700 -0.766 0.000 0.995 240 T CA -0.701 61.192 62.100 -0.346 0.000 0.985 240 T CB 2.109 70.883 68.868 -0.156 0.000 1.114 240 T HN 0.376 nan 8.240 nan 0.000 0.548 241 F N -0.315 119.351 119.950 -0.474 0.000 2.618 241 F HA 0.637 5.161 4.527 -0.005 0.000 0.332 241 F C 0.422 175.692 175.800 -0.883 0.000 1.061 241 F CA -0.956 56.630 58.000 -0.688 0.000 0.974 241 F CB 2.271 40.806 39.000 -0.775 0.000 1.310 241 F HN 0.577 nan 8.300 nan 0.000 0.491 242 Q N 0.844 120.573 119.800 -0.119 0.000 2.456 242 Q HA 0.643 4.981 4.340 -0.004 0.000 0.283 242 Q C -1.481 174.795 176.000 0.460 0.000 1.084 242 Q CA -1.309 54.652 55.803 0.262 0.000 0.801 242 Q CB 3.826 32.743 28.738 0.298 0.000 1.434 242 Q HN 0.541 nan 8.270 nan 0.000 0.419 243 K N 1.246 121.973 120.400 0.545 0.000 2.610 243 K HA 0.472 4.789 4.320 -0.004 0.000 0.278 243 K C -2.060 174.696 176.600 0.260 0.000 0.964 243 K CA -0.594 55.867 56.287 0.289 0.000 0.859 243 K CB 1.857 34.520 32.500 0.271 0.000 1.434 243 K HN 0.766 nan 8.250 nan 0.000 0.410 244 W N 0.922 122.172 121.300 -0.082 0.000 3.118 244 W HA 0.819 5.475 4.660 -0.007 0.000 0.328 244 W C -1.985 174.426 176.519 -0.181 0.000 1.239 244 W CA -1.073 56.096 57.345 -0.294 0.000 1.176 244 W CB 1.408 30.317 29.460 -0.919 0.000 1.433 244 W HN 0.698 nan 8.180 nan 0.000 0.562 245 A N 2.158 125.221 122.820 0.405 0.000 2.422 245 A HA 0.734 5.052 4.320 -0.004 0.000 0.302 245 A C -0.769 177.203 177.584 0.647 0.000 1.041 245 A CA -0.445 51.860 52.037 0.448 0.000 0.708 245 A CB 1.652 20.817 19.000 0.274 0.000 1.257 245 A HN 0.914 nan 8.150 nan 0.000 0.414 246 S N 0.380 116.390 115.700 0.517 0.000 2.599 246 S HA 0.892 5.360 4.470 -0.004 0.000 0.294 246 S C -0.472 174.055 174.600 -0.122 0.000 1.094 246 S CA -0.192 58.114 58.200 0.176 0.000 0.931 246 S CB 1.442 64.646 63.200 0.006 0.000 1.093 246 S HN 2.028 nan 8.310 nan 0.000 0.488 247 V N -1.215 118.370 119.914 -0.549 0.000 2.925 247 V HA 0.813 4.931 4.120 -0.004 0.000 0.311 247 V C -0.780 174.995 176.094 -0.533 0.000 1.104 247 V CA -0.925 61.037 62.300 -0.564 0.000 0.954 247 V CB 1.333 32.642 31.823 -0.858 0.000 1.022 247 V HN 0.800 nan 8.190 nan 0.000 0.427 248 V N 4.216 123.907 119.914 -0.372 0.000 2.407 248 V HA 0.739 4.856 4.120 -0.004 0.000 0.278 248 V C 0.234 176.100 176.094 -0.380 0.000 1.037 248 V CA 0.082 62.181 62.300 -0.334 0.000 0.900 248 V CB 1.292 32.993 31.823 -0.204 0.000 0.983 248 V HN 1.170 nan 8.190 nan 0.000 0.459 249 V N 3.687 123.336 119.914 -0.442 0.000 3.130 249 V HA 0.784 4.902 4.120 -0.004 0.000 0.310 249 V C -2.979 172.963 176.094 -0.253 0.000 1.158 249 V CA -2.950 59.094 62.300 -0.426 0.000 1.029 249 V CB 2.335 33.654 31.823 -0.840 0.000 1.057 249 V HN 0.622 nan 8.190 nan 0.000 0.436 250 P HA 0.294 nan 4.420 nan 0.000 0.271 250 P C -0.519 176.727 177.300 -0.090 0.000 1.216 250 P CA -0.235 62.804 63.100 -0.102 0.000 0.776 250 P CB 0.461 32.115 31.700 -0.077 0.000 0.881 251 L N 3.185 124.368 121.223 -0.067 0.000 2.540 251 L HA 0.279 4.617 4.340 -0.004 0.000 0.276 251 L C 1.375 178.247 176.870 0.002 0.000 1.212 251 L CA 1.978 56.803 54.840 -0.025 0.000 0.893 251 L CB -1.062 40.989 42.059 -0.013 0.000 1.138 251 L HN 0.787 nan 8.230 nan 0.000 0.491 252 G N 3.302 112.132 108.800 0.050 0.000 2.234 252 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.235 252 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.235 252 G C 0.816 175.766 174.900 0.083 0.000 0.997 252 G CA 0.242 45.385 45.100 0.071 0.000 0.623 252 G HN 0.544 nan 8.290 nan 0.000 0.514 253 K N 0.694 121.109 120.400 0.025 0.000 2.437 253 K HA 0.348 4.666 4.320 -0.004 0.000 0.205 253 K C 1.494 178.268 176.600 0.290 0.000 1.026 253 K CA 0.345 56.621 56.287 -0.019 0.000 1.153 253 K CB 0.610 32.974 32.500 -0.227 0.000 0.863 253 K HN 0.496 nan 8.250 nan 0.000 0.502 254 E N 0.773 121.141 120.200 0.279 0.000 2.153 254 E HA -0.142 4.205 4.350 -0.004 0.000 0.194 254 E C 1.343 178.248 176.600 0.508 0.000 0.988 254 E CA 1.007 57.610 56.400 0.338 0.000 0.811 254 E CB 0.114 30.023 29.700 0.347 0.000 0.746 254 E HN 0.122 nan 8.360 nan 0.000 0.466 255 Q N -0.602 119.495 119.800 0.494 0.000 2.515 255 Q HA -0.055 4.283 4.340 -0.004 0.000 0.212 255 Q C 0.630 176.848 176.000 0.363 0.000 0.970 255 Q CA 0.675 56.713 55.803 0.391 0.000 0.941 255 Q CB 0.063 28.955 28.738 0.256 0.000 0.998 255 Q HN 0.486 nan 8.270 nan 0.000 0.518 256 Y N -1.353 119.082 120.300 0.225 0.000 2.466 256 Y HA 0.086 4.634 4.550 -0.004 0.000 0.272 256 Y C -0.053 175.792 175.900 -0.091 0.000 1.169 256 Y CA -0.390 57.728 58.100 0.030 0.000 1.285 256 Y CB 0.239 38.637 38.460 -0.103 0.000 1.078 256 Y HN -0.030 nan 8.280 nan 0.000 0.523 257 Y N -0.635 119.868 120.300 0.338 0.000 2.468 257 Y HA 0.564 5.113 4.550 -0.003 0.000 0.342 257 Y C 0.311 176.490 175.900 0.465 0.000 1.021 257 Y CA -1.754 56.575 58.100 0.382 0.000 1.079 257 Y CB 1.759 40.403 38.460 0.307 0.000 1.226 257 Y HN -0.193 nan 8.280 nan 0.000 0.460 258 T N -1.572 113.357 114.554 0.625 0.000 2.912 258 T HA 0.491 4.839 4.350 -0.004 0.000 0.299 258 T C -1.045 173.691 174.700 0.059 0.000 1.052 258 T CA -0.823 61.459 62.100 0.304 0.000 0.996 258 T CB 1.062 69.998 68.868 0.114 0.000 1.070 258 T HN 0.854 nan 8.240 nan 0.000 0.465 259 c N 3.668 121.965 118.600 -0.505 0.000 2.370 259 c HA 0.670 5.237 4.570 -0.004 0.000 0.354 259 c C -0.447 173.276 174.090 -0.611 0.000 1.218 259 c CA -0.260 55.536 56.329 -0.888 0.000 2.154 259 c CB -0.407 41.361 42.510 -1.238 0.000 2.391 259 c HN 1.012 nan 8.230 nan 0.000 0.540 260 H N 3.490 122.359 119.070 -0.335 0.000 2.589 260 H HA 0.513 5.067 4.556 -0.004 0.000 0.351 260 H C -1.045 174.075 175.328 -0.346 0.000 1.074 260 H CA -0.371 55.489 56.048 -0.313 0.000 1.203 260 H CB 1.948 31.599 29.762 -0.186 0.000 1.558 260 H HN 0.518 nan 8.280 nan 0.000 0.522 261 V N 4.647 124.334 119.914 -0.378 0.000 2.378 261 V HA 0.197 4.315 4.120 -0.004 0.000 0.288 261 V C -0.986 174.888 176.094 -0.366 0.000 1.016 261 V CA -0.783 61.358 62.300 -0.265 0.000 0.840 261 V CB 0.696 32.408 31.823 -0.184 0.000 0.994 261 V HN 0.576 nan 8.190 nan 0.000 0.431 262 Y N 3.723 124.006 120.300 -0.028 0.000 2.328 262 Y HA 0.735 5.282 4.550 -0.004 0.000 0.337 262 Y C 0.010 175.914 175.900 0.006 0.000 0.966 262 Y CA -0.525 57.569 58.100 -0.009 0.000 1.136 262 Y CB 1.432 39.877 38.460 -0.025 0.000 1.170 262 Y HN 0.793 nan 8.280 nan 0.000 0.470 263 H N 1.405 120.497 119.070 0.036 0.000 3.029 263 H HA 0.164 4.718 4.556 -0.004 0.000 0.358 263 H C 0.376 175.719 175.328 0.026 0.000 1.129 263 H CA -0.782 55.260 56.048 -0.010 0.000 1.230 263 H CB 1.666 31.378 29.762 -0.083 0.000 1.827 263 H HN 0.706 nan 8.280 nan 0.000 0.530 264 Q N 2.415 121.978 119.800 -0.395 0.000 2.368 264 Q HA -0.055 4.283 4.340 -0.004 0.000 0.210 264 Q C 1.136 177.163 176.000 0.045 0.000 0.982 264 Q CA 1.541 57.252 55.803 -0.154 0.000 0.884 264 Q CB 0.093 28.708 28.738 -0.205 0.000 0.933 264 Q HN 0.733 nan 8.270 nan 0.000 0.460 265 G N 1.148 110.134 108.800 0.310 0.000 2.623 265 G HA2 0.106 4.064 3.960 -0.004 0.000 0.214 265 G HA3 0.106 4.064 3.960 -0.004 0.000 0.214 265 G C 0.487 175.507 174.900 0.200 0.000 1.138 265 G CA -0.239 45.056 45.100 0.325 0.000 0.794 265 G HN 0.169 nan 8.290 nan 0.000 0.535 266 L N 1.291 122.622 121.223 0.180 0.000 2.371 266 L HA 0.245 4.583 4.340 -0.004 0.000 0.272 266 L C -0.620 176.290 176.870 0.066 0.000 1.124 266 L CA -1.675 53.224 54.840 0.098 0.000 0.816 266 L CB 1.448 43.549 42.059 0.070 0.000 1.129 266 L HN -0.042 nan 8.230 nan 0.000 0.448 267 P HA -0.123 nan 4.420 nan 0.000 0.218 267 P C -0.234 177.084 177.300 0.030 0.000 1.149 267 P CA 1.194 64.315 63.100 0.036 0.000 0.817 267 P CB 0.257 31.973 31.700 0.027 0.000 0.785 268 E N -1.356 118.857 120.200 0.021 0.000 2.407 268 E HA 0.458 4.805 4.350 -0.004 0.000 0.279 268 E C -3.282 173.306 176.600 -0.020 0.000 1.012 268 E CA -2.550 53.858 56.400 0.013 0.000 0.800 268 E CB 0.697 30.402 29.700 0.009 0.000 1.276 268 E HN -0.248 nan 8.360 nan 0.000 0.452 269 P HA 0.056 nan 4.420 nan 0.000 0.266 269 P C -0.619 176.565 177.300 -0.193 0.000 1.195 269 P CA 0.111 63.088 63.100 -0.206 0.000 0.768 269 P CB 0.374 31.854 31.700 -0.366 0.000 0.838 270 L N 2.355 123.438 121.223 -0.234 0.000 2.350 270 L HA 0.459 4.797 4.340 -0.004 0.000 0.275 270 L C 0.718 177.420 176.870 -0.280 0.000 1.099 270 L CA -0.222 54.504 54.840 -0.191 0.000 0.808 270 L CB 0.886 42.855 42.059 -0.149 0.000 1.149 270 L HN 0.421 nan 8.230 nan 0.000 0.442 271 T N 1.736 116.135 114.554 -0.259 0.000 2.841 271 T HA 0.743 5.090 4.350 -0.004 0.000 0.285 271 T C -0.636 173.900 174.700 -0.273 0.000 0.991 271 T CA -0.775 61.074 62.100 -0.418 0.000 0.966 271 T CB 1.300 69.959 68.868 -0.349 0.000 0.962 271 T HN 0.515 nan 8.240 nan 0.000 0.438 272 L N 0.228 121.279 121.223 -0.286 0.000 2.409 272 L HA 0.878 5.216 4.340 -0.004 0.000 0.255 272 L C -0.715 176.129 176.870 -0.044 0.000 1.027 272 L CA -1.525 53.240 54.840 -0.125 0.000 0.834 272 L CB 2.309 44.327 42.059 -0.069 0.000 1.426 272 L HN 0.544 nan 8.230 nan 0.000 0.411 273 R N 0.175 120.717 120.500 0.070 0.000 2.837 273 R HA 0.329 4.667 4.340 -0.004 0.000 0.271 273 R C -1.526 174.942 176.300 0.280 0.000 0.993 273 R CA -0.689 55.542 56.100 0.218 0.000 0.931 273 R CB 2.471 32.877 30.300 0.177 0.000 1.206 273 R HN 0.845 nan 8.270 nan 0.000 0.474 274 W N 3.459 124.902 121.300 0.238 0.000 2.322 274 W HA 0.017 4.675 4.660 -0.004 0.000 0.328 274 W C -1.133 175.472 176.519 0.144 0.000 1.395 274 W CA 0.491 57.961 57.345 0.208 0.000 1.267 274 W CB 0.576 30.177 29.460 0.235 0.000 1.259 274 W HN 0.521 nan 8.180 nan 0.000 0.560 275 E N 8.289 127.974 120.200 -0.859 0.000 2.186 275 E HA 0.218 4.566 4.350 -0.004 0.000 0.255 275 E C -1.708 174.101 176.600 -1.317 0.000 0.881 275 E CA -1.688 54.212 56.400 -0.833 0.000 0.752 275 E CB 1.499 30.970 29.700 -0.380 0.000 1.176 275 E HN 0.319 nan 8.360 nan 0.000 0.421 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.719 63.100 -0.634 0.000 0.800 276 P CB 0.000 31.586 31.700 -0.190 0.000 0.726