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 1wxi_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLQQQIIKAL GAKPQINAEE EIRRSVDFLK SYLQTYPFIK SLVLGISGGQ DATA SEQUENCE DSTLAGKLCQ MAINELRLET GNESLQFIAV RLPYGVQADE QDCQDAIAFI DATA SEQUENCE QPDRVLTVNI KGAVLASEQA LREAGIELSD FVRGNEKARE RMKAQYSIAG DATA SEQUENCE MTSGVVVGTD HAAEAITGFF TKYGDGGTDI NPLYRLNKRQ GKQLLAALAC DATA SEQUENCE PEHLYKKAXX XXXXXXXXXX XDEVALGVTY DNIDDYLEGK NVPQQVARTI DATA SEQUENCE ENWYLKTEHK RRPPITVFDD FWKK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.701 174.700 0.002 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 2 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 3 L N 0.981 122.220 121.223 0.027 0.000 2.093 3 L HA 0.107 4.448 4.340 0.001 0.000 0.208 3 L C 2.817 179.697 176.870 0.017 0.000 1.085 3 L CA 2.321 57.185 54.840 0.041 0.000 0.755 3 L CB -0.940 41.167 42.059 0.081 0.000 0.904 3 L HN 0.908 nan 8.230 nan 0.000 0.435 4 Q N -1.026 118.776 119.800 0.003 0.000 2.096 4 Q HA -0.273 4.068 4.340 0.001 0.000 0.204 4 Q C 2.154 178.047 176.000 -0.178 0.000 0.982 4 Q CA 2.048 57.756 55.803 -0.158 0.000 0.850 4 Q CB -0.116 28.377 28.738 -0.409 0.000 0.901 4 Q HN 0.666 nan 8.270 nan 0.000 0.422 5 Q N -0.271 119.460 119.800 -0.116 0.000 2.079 5 Q HA -0.193 4.148 4.340 0.001 0.000 0.200 5 Q C 2.188 178.152 176.000 -0.059 0.000 0.974 5 Q CA 1.576 57.326 55.803 -0.089 0.000 0.840 5 Q CB 0.028 28.731 28.738 -0.058 0.000 0.898 5 Q HN 0.517 nan 8.270 nan 0.000 0.430 6 Q N 0.181 119.958 119.800 -0.038 0.000 2.079 6 Q HA -0.120 4.221 4.340 0.001 0.000 0.200 6 Q C 2.109 178.087 176.000 -0.036 0.000 0.974 6 Q CA 0.981 56.776 55.803 -0.013 0.000 0.840 6 Q CB -0.015 28.735 28.738 0.020 0.000 0.898 6 Q HN 0.432 nan 8.270 nan 0.000 0.430 7 I N 0.501 121.004 120.570 -0.111 0.000 2.252 7 I HA -0.273 3.898 4.170 0.001 0.000 0.245 7 I C 2.203 178.264 176.117 -0.092 0.000 1.102 7 I CA 1.053 62.221 61.300 -0.219 0.000 1.385 7 I CB -0.214 37.570 38.000 -0.359 0.000 1.064 7 I HN 0.196 nan 8.210 nan 0.000 0.414 8 I N 0.793 121.316 120.570 -0.079 0.000 2.208 8 I HA -0.332 3.839 4.170 0.001 0.000 0.245 8 I C 2.656 178.750 176.117 -0.039 0.000 1.097 8 I CA 1.466 62.727 61.300 -0.064 0.000 1.363 8 I CB -0.357 37.585 38.000 -0.097 0.000 1.051 8 I HN 0.229 nan 8.210 nan 0.000 0.413 9 K N 1.315 121.699 120.400 -0.027 0.000 2.057 9 K HA -0.162 4.159 4.320 0.001 0.000 0.206 9 K C 2.201 178.819 176.600 0.030 0.000 1.050 9 K CA 1.436 57.721 56.287 -0.002 0.000 0.935 9 K CB -0.094 32.408 32.500 0.004 0.000 0.715 9 K HN 0.269 nan 8.250 nan 0.000 0.439 10 A N 1.084 123.935 122.820 0.052 0.000 1.972 10 A HA -0.069 4.251 4.320 0.001 0.000 0.219 10 A C 1.931 179.602 177.584 0.144 0.000 1.169 10 A CA 1.142 53.247 52.037 0.114 0.000 0.635 10 A CB -0.359 18.744 19.000 0.172 0.000 0.810 10 A HN 0.341 nan 8.150 nan 0.000 0.446 11 L N -1.523 119.741 121.223 0.068 0.000 2.567 11 L HA 0.220 4.560 4.340 0.001 0.000 0.225 11 L C 1.596 178.370 176.870 -0.160 0.000 1.119 11 L CA 0.445 55.259 54.840 -0.044 0.000 0.871 11 L CB -0.267 41.750 42.059 -0.071 0.000 1.036 11 L HN 0.545 nan 8.230 nan 0.000 0.459 12 G N 1.032 109.801 108.800 -0.051 0.000 2.198 12 G HA2 -0.278 3.683 3.960 0.001 0.000 0.260 12 G HA3 -0.278 3.683 3.960 0.001 0.000 0.260 12 G C 0.366 175.214 174.900 -0.086 0.000 1.025 12 G CA 0.218 45.286 45.100 -0.054 0.000 0.769 12 G HN 0.504 nan 8.290 nan 0.000 0.507 13 A N -0.566 122.202 122.820 -0.086 0.000 2.371 13 A HA 0.743 5.064 4.320 0.001 0.000 0.257 13 A C 0.514 178.062 177.584 -0.060 0.000 1.089 13 A CA 0.270 52.261 52.037 -0.077 0.000 0.794 13 A CB 0.653 19.616 19.000 -0.062 0.000 1.029 13 A HN 0.465 nan 8.150 nan 0.000 0.488 14 K N 1.730 122.097 120.400 -0.055 0.000 2.385 14 K HA 0.411 4.732 4.320 0.001 0.000 0.248 14 K C -2.255 174.318 176.600 -0.046 0.000 0.955 14 K CA -1.734 54.524 56.287 -0.048 0.000 0.816 14 K CB 1.960 34.433 32.500 -0.044 0.000 1.250 14 K HN 0.263 nan 8.250 nan 0.000 0.434 15 P HA -0.197 nan 4.420 nan 0.000 0.216 15 P C -0.712 176.566 177.300 -0.036 0.000 1.150 15 P CA 1.262 64.337 63.100 -0.040 0.000 0.837 15 P CB 0.284 31.960 31.700 -0.040 0.000 0.786 16 Q N -0.529 119.250 119.800 -0.036 0.000 2.391 16 Q HA 0.587 4.928 4.340 0.001 0.000 0.279 16 Q C -0.999 174.979 176.000 -0.036 0.000 1.028 16 Q CA -1.048 54.734 55.803 -0.035 0.000 0.836 16 Q CB 1.931 30.652 28.738 -0.030 0.000 1.414 16 Q HN 0.046 nan 8.270 nan 0.000 0.397 17 I N -1.528 119.019 120.570 -0.039 0.000 3.042 17 I HA 0.614 4.785 4.170 0.001 0.000 0.310 17 I C -1.268 174.828 176.117 -0.036 0.000 1.117 17 I CA -1.158 60.119 61.300 -0.039 0.000 1.003 17 I CB 2.466 40.438 38.000 -0.047 0.000 1.228 17 I HN 0.779 nan 8.210 nan 0.000 0.443 18 N N 2.295 120.976 118.700 -0.032 0.000 2.457 18 N HA 0.491 5.232 4.740 0.001 0.000 0.250 18 N C 0.860 176.351 175.510 -0.031 0.000 0.982 18 N CA 0.024 53.057 53.050 -0.028 0.000 0.941 18 N CB 1.821 40.295 38.487 -0.022 0.000 1.120 18 N HN 0.852 nan 8.380 nan 0.000 0.505 19 A N 3.629 126.428 122.820 -0.035 0.000 1.869 19 A HA -0.245 4.076 4.320 0.001 0.000 0.218 19 A C 1.820 179.386 177.584 -0.029 0.000 1.203 19 A CA 1.728 53.741 52.037 -0.040 0.000 0.638 19 A CB -0.604 18.369 19.000 -0.045 0.000 0.831 19 A HN 0.804 nan 8.150 nan 0.000 0.450 20 E N -0.628 119.559 120.200 -0.021 0.000 2.110 20 E HA -0.162 4.189 4.350 0.001 0.000 0.193 20 E C 1.968 178.561 176.600 -0.012 0.000 0.988 20 E CA 1.316 57.707 56.400 -0.014 0.000 0.804 20 E CB -0.223 29.471 29.700 -0.010 0.000 0.745 20 E HN 0.832 nan 8.360 nan 0.000 0.458 21 E N 0.507 120.699 120.200 -0.014 0.000 2.110 21 E HA -0.220 4.131 4.350 0.001 0.000 0.193 21 E C 1.454 178.047 176.600 -0.011 0.000 0.988 21 E CA 0.975 57.368 56.400 -0.011 0.000 0.804 21 E CB 0.160 29.852 29.700 -0.013 0.000 0.745 21 E HN 0.112 nan 8.360 nan 0.000 0.458 22 E N 0.425 120.614 120.200 -0.018 0.000 2.152 22 E HA -0.103 4.248 4.350 0.001 0.000 0.192 22 E C 2.168 178.762 176.600 -0.011 0.000 0.983 22 E CA 0.512 56.901 56.400 -0.019 0.000 0.818 22 E CB -0.083 29.597 29.700 -0.032 0.000 0.758 22 E HN 0.457 nan 8.360 nan 0.000 0.467 23 I N 0.944 121.507 120.570 -0.013 0.000 2.179 23 I HA -0.261 3.910 4.170 0.001 0.000 0.242 23 I C 2.329 178.448 176.117 0.002 0.000 1.088 23 I CA 0.946 62.241 61.300 -0.008 0.000 1.357 23 I CB -0.085 37.908 38.000 -0.012 0.000 1.051 23 I HN -0.030 nan 8.210 nan 0.000 0.409 24 R N 0.370 120.872 120.500 0.003 0.000 2.092 24 R HA -0.108 4.233 4.340 0.001 0.000 0.231 24 R C 2.195 178.512 176.300 0.029 0.000 1.119 24 R CA 0.998 57.104 56.100 0.011 0.000 0.970 24 R CB -0.931 29.373 30.300 0.007 0.000 0.864 24 R HN 0.383 nan 8.270 nan 0.000 0.440 25 R N 0.349 120.863 120.500 0.025 0.000 2.081 25 R HA -0.057 4.284 4.340 0.001 0.000 0.235 25 R C 2.037 178.388 176.300 0.083 0.000 1.131 25 R CA 1.798 57.920 56.100 0.037 0.000 0.960 25 R CB 0.023 30.326 30.300 0.004 0.000 0.856 25 R HN 0.092 nan 8.270 nan 0.000 0.436 26 S N -0.178 115.568 115.700 0.077 0.000 2.371 26 S HA -0.070 4.401 4.470 0.001 0.000 0.224 26 S C 1.908 176.599 174.600 0.152 0.000 1.029 26 S CA 1.143 59.430 58.200 0.144 0.000 0.978 26 S CB 0.013 63.265 63.200 0.087 0.000 0.833 26 S HN 0.143 nan 8.310 nan 0.000 0.466 27 V N 2.439 122.393 119.914 0.068 0.000 2.307 27 V HA -0.159 3.962 4.120 0.001 0.000 0.245 27 V C 1.977 178.098 176.094 0.047 0.000 1.045 27 V CA 1.729 64.046 62.300 0.027 0.000 1.024 27 V CB -0.667 31.153 31.823 -0.005 0.000 0.651 27 V HN 0.365 nan 8.190 nan 0.000 0.449 28 D N -0.437 120.007 120.400 0.074 0.000 2.178 28 D HA -0.158 4.483 4.640 0.001 0.000 0.201 28 D C 1.838 178.224 176.300 0.143 0.000 0.980 28 D CA 1.071 55.120 54.000 0.082 0.000 0.842 28 D CB -0.274 40.571 40.800 0.075 0.000 0.948 28 D HN 0.461 nan 8.370 nan 0.000 0.472 29 F N 1.562 121.523 119.950 0.019 0.000 2.075 29 F HA -0.112 4.416 4.527 0.001 0.000 0.297 29 F C 2.028 177.862 175.800 0.057 0.000 1.113 29 F CA 1.135 59.157 58.000 0.037 0.000 1.218 29 F CB -0.662 38.349 39.000 0.018 0.000 0.984 29 F HN -0.126 nan 8.300 nan 0.000 0.472 30 L N 0.193 121.291 121.223 -0.210 0.000 2.046 30 L HA -0.241 4.100 4.340 0.001 0.000 0.208 30 L C 2.509 179.299 176.870 -0.133 0.000 1.077 30 L CA 1.738 56.394 54.840 -0.306 0.000 0.747 30 L CB -0.746 41.206 42.059 -0.178 0.000 0.896 30 L HN 0.114 nan 8.230 nan 0.000 0.432 31 K N -0.679 119.687 120.400 -0.057 0.000 2.057 31 K HA -0.156 4.165 4.320 0.001 0.000 0.207 31 K C 2.418 179.009 176.600 -0.015 0.000 1.049 31 K CA 1.538 57.808 56.287 -0.029 0.000 0.931 31 K CB -0.251 32.241 32.500 -0.013 0.000 0.714 31 K HN 0.098 nan 8.250 nan 0.000 0.440 32 S N 0.094 115.803 115.700 0.016 0.000 2.382 32 S HA -0.183 4.288 4.470 0.001 0.000 0.228 32 S C 1.892 176.508 174.600 0.026 0.000 1.027 32 S CA 0.957 59.177 58.200 0.034 0.000 0.991 32 S CB -0.293 62.966 63.200 0.099 0.000 0.823 32 S HN 0.346 nan 8.310 nan 0.000 0.469 33 Y N 1.279 121.516 120.300 -0.105 0.000 2.145 33 Y HA -0.038 4.513 4.550 0.001 0.000 0.286 33 Y C 1.859 177.742 175.900 -0.029 0.000 1.145 33 Y CA 1.428 59.487 58.100 -0.068 0.000 1.148 33 Y CB -0.393 37.921 38.460 -0.243 0.000 0.981 33 Y HN 0.245 nan 8.280 nan 0.000 0.507 34 L N 0.164 121.386 121.223 -0.003 0.000 2.141 34 L HA -0.216 4.125 4.340 0.001 0.000 0.209 34 L C 2.192 178.991 176.870 -0.117 0.000 1.094 34 L CA 1.675 56.472 54.840 -0.072 0.000 0.763 34 L CB -0.895 41.134 42.059 -0.049 0.000 0.908 34 L HN 0.315 nan 8.230 nan 0.000 0.437 35 Q N -1.759 117.980 119.800 -0.102 0.000 2.311 35 Q HA -0.063 4.278 4.340 0.001 0.000 0.203 35 Q C 1.801 177.699 176.000 -0.170 0.000 0.954 35 Q CA 1.348 57.087 55.803 -0.107 0.000 0.885 35 Q CB -0.011 28.684 28.738 -0.071 0.000 0.963 35 Q HN 0.450 nan 8.270 nan 0.000 0.471 36 T N -0.508 113.894 114.554 -0.253 0.000 3.014 36 T HA -0.025 4.326 4.350 0.001 0.000 0.263 36 T C -0.219 174.071 174.700 -0.684 0.000 1.078 36 T CA 0.783 62.619 62.100 -0.440 0.000 1.135 36 T CB 0.088 68.653 68.868 -0.505 0.000 0.895 36 T HN 0.160 nan 8.240 nan 0.000 0.480 37 Y N 0.645 120.714 120.300 -0.385 0.000 2.748 37 Y HA 0.341 4.892 4.550 0.001 0.000 0.359 37 Y C -2.185 173.385 175.900 -0.549 0.000 1.030 37 Y CA -2.844 54.959 58.100 -0.495 0.000 1.169 37 Y CB 1.200 39.186 38.460 -0.791 0.000 1.127 37 Y HN 0.069 nan 8.280 nan 0.000 0.644 38 P HA -0.194 nan 4.420 nan 0.000 0.223 38 P C 1.202 178.478 177.300 -0.040 0.000 1.144 38 P CA 1.339 64.386 63.100 -0.088 0.000 0.783 38 P CB -0.194 31.499 31.700 -0.012 0.000 0.771 39 F N -2.455 117.521 119.950 0.043 0.000 2.558 39 F HA 0.112 4.640 4.527 0.001 0.000 0.298 39 F C 0.763 176.585 175.800 0.037 0.000 1.119 39 F CA -0.305 57.717 58.000 0.037 0.000 1.451 39 F CB -1.005 38.022 39.000 0.044 0.000 1.091 39 F HN -0.264 nan 8.300 nan 0.000 0.563 40 I N 3.082 123.393 120.570 -0.431 0.000 2.452 40 I HA 0.106 4.277 4.170 0.001 0.000 0.287 40 I C 0.647 176.709 176.117 -0.092 0.000 1.079 40 I CA -0.089 61.067 61.300 -0.239 0.000 1.387 40 I CB 1.001 38.813 38.000 -0.314 0.000 1.404 40 I HN 0.238 nan 8.210 nan 0.000 0.522 41 K N 3.488 123.875 120.400 -0.022 0.000 2.380 41 K HA 0.251 4.572 4.320 0.001 0.000 0.198 41 K C 0.028 176.628 176.600 -0.000 0.000 1.070 41 K CA 0.177 56.460 56.287 -0.006 0.000 1.040 41 K CB 0.698 33.208 32.500 0.015 0.000 0.903 41 K HN 0.464 nan 8.250 nan 0.000 0.549 42 S N 0.579 116.278 115.700 -0.002 0.000 2.546 42 S HA 0.559 5.030 4.470 0.001 0.000 0.274 42 S C -0.739 173.871 174.600 0.017 0.000 1.121 42 S CA -0.772 57.434 58.200 0.009 0.000 0.887 42 S CB 2.147 65.342 63.200 -0.010 0.000 1.094 42 S HN 0.003 nan 8.310 nan 0.000 0.474 43 L N 2.237 123.505 121.223 0.076 0.000 2.313 43 L HA 0.641 4.981 4.340 0.001 0.000 0.283 43 L C -1.069 175.875 176.870 0.123 0.000 1.013 43 L CA -0.841 54.069 54.840 0.116 0.000 0.816 43 L CB 1.601 43.778 42.059 0.195 0.000 1.236 43 L HN 0.353 nan 8.230 nan 0.000 0.419 44 V N 4.759 124.687 119.914 0.024 0.000 2.459 44 V HA 0.545 4.665 4.120 0.001 0.000 0.295 44 V C -0.488 175.611 176.094 0.007 0.000 1.029 44 V CA -0.570 61.697 62.300 -0.055 0.000 0.874 44 V CB 2.104 33.854 31.823 -0.122 0.000 0.985 44 V HN 0.486 nan 8.190 nan 0.000 0.438 45 L N 4.321 125.553 121.223 0.014 0.000 2.493 45 L HA 0.858 5.198 4.340 0.001 0.000 0.265 45 L C 0.156 177.049 176.870 0.037 0.000 0.954 45 L CA 0.051 54.945 54.840 0.091 0.000 0.844 45 L CB 2.039 44.280 42.059 0.302 0.000 1.302 45 L HN 0.684 nan 8.230 nan 0.000 0.405 46 G N 5.333 114.155 108.800 0.036 0.000 2.355 46 G HA2 0.508 4.469 3.960 0.001 0.000 0.276 46 G HA3 0.508 4.469 3.960 0.001 0.000 0.276 46 G C -0.515 174.423 174.900 0.063 0.000 1.198 46 G CA -0.348 44.772 45.100 0.032 0.000 0.876 46 G HN 0.616 nan 8.290 nan 0.000 0.478 47 I N 2.347 122.952 120.570 0.059 0.000 2.339 47 I HA 0.145 4.316 4.170 0.001 0.000 0.290 47 I C 1.114 177.272 176.117 0.067 0.000 0.994 47 I CA -0.450 60.898 61.300 0.080 0.000 1.191 47 I CB 2.098 40.151 38.000 0.088 0.000 1.343 47 I HN 0.629 nan 8.210 nan 0.000 0.458 48 S N 2.937 118.681 115.700 0.073 0.000 2.523 48 S HA 0.252 4.723 4.470 0.001 0.000 0.217 48 S C 1.296 175.934 174.600 0.065 0.000 0.996 48 S CA 0.291 58.531 58.200 0.067 0.000 0.921 48 S CB 0.911 64.153 63.200 0.070 0.000 0.829 48 S HN 1.027 nan 8.310 nan 0.000 0.495 49 G N 0.471 109.311 108.800 0.066 0.000 2.175 49 G HA2 -0.074 3.887 3.960 0.001 0.000 0.244 49 G HA3 -0.074 3.887 3.960 0.001 0.000 0.244 49 G C 0.409 175.335 174.900 0.043 0.000 0.982 49 G CA -0.173 44.960 45.100 0.055 0.000 0.641 49 G HN 1.077 nan 8.290 nan 0.000 0.527 50 G N -1.191 107.642 108.800 0.054 0.000 2.511 50 G HA2 0.544 4.505 3.960 0.001 0.000 0.316 50 G HA3 0.544 4.505 3.960 0.001 0.000 0.316 50 G C 0.709 175.638 174.900 0.047 0.000 1.210 50 G CA 0.774 45.903 45.100 0.049 0.000 0.969 50 G HN 0.412 nan 8.290 nan 0.000 0.492 51 Q N -0.680 119.141 119.800 0.036 0.000 2.014 51 Q HA -0.204 4.137 4.340 0.001 0.000 0.207 51 Q C 1.727 177.738 176.000 0.019 0.000 0.993 51 Q CA 2.398 58.216 55.803 0.025 0.000 0.850 51 Q CB -0.167 28.563 28.738 -0.013 0.000 0.916 51 Q HN 0.610 nan 8.270 nan 0.000 0.417 52 D N 0.112 120.532 120.400 0.033 0.000 2.104 52 D HA -0.154 4.487 4.640 0.001 0.000 0.194 52 D C 2.133 178.479 176.300 0.077 0.000 0.994 52 D CA 1.873 55.912 54.000 0.064 0.000 0.830 52 D CB -0.468 40.426 40.800 0.157 0.000 0.959 52 D HN 0.427 nan 8.370 nan 0.000 0.452 53 S N -0.391 115.360 115.700 0.086 0.000 2.428 53 S HA -0.075 4.396 4.470 0.001 0.000 0.230 53 S C 2.004 176.667 174.600 0.105 0.000 1.014 53 S CA 1.133 59.390 58.200 0.095 0.000 0.957 53 S CB -0.492 62.766 63.200 0.097 0.000 0.784 53 S HN 0.107 nan 8.310 nan 0.000 0.499 54 T N 2.753 117.370 114.554 0.104 0.000 2.777 54 T HA 0.073 4.424 4.350 0.001 0.000 0.266 54 T C 1.648 176.442 174.700 0.156 0.000 1.040 54 T CA 1.278 63.466 62.100 0.147 0.000 1.141 54 T CB -0.513 68.433 68.868 0.128 0.000 0.868 54 T HN 0.318 nan 8.240 nan 0.000 0.444 55 L N 1.693 122.973 121.223 0.095 0.000 1.994 55 L HA 0.121 4.462 4.340 0.001 0.000 0.208 55 L C 2.621 179.509 176.870 0.030 0.000 1.071 55 L CA 2.056 56.935 54.840 0.065 0.000 0.745 55 L CB -1.208 40.852 42.059 0.001 0.000 0.892 55 L HN 0.205 nan 8.230 nan 0.000 0.431 56 A N -0.425 122.412 122.820 0.028 0.000 1.908 56 A HA -0.100 4.221 4.320 0.001 0.000 0.218 56 A C 2.338 179.878 177.584 -0.074 0.000 1.181 56 A CA 1.681 53.717 52.037 -0.001 0.000 0.627 56 A CB -1.665 17.357 19.000 0.037 0.000 0.818 56 A HN 0.570 nan 8.150 nan 0.000 0.445 57 G N -0.293 108.492 108.800 -0.025 0.000 2.418 57 G HA2 -0.283 3.678 3.960 0.001 0.000 0.217 57 G HA3 -0.283 3.678 3.960 0.001 0.000 0.217 57 G C 1.642 176.355 174.900 -0.312 0.000 1.158 57 G CA 1.505 46.539 45.100 -0.109 0.000 0.771 57 G HN 0.534 nan 8.290 nan 0.000 0.545 58 K N 0.451 120.759 120.400 -0.154 0.000 2.057 58 K HA 0.090 4.411 4.320 0.001 0.000 0.207 58 K C 2.488 178.943 176.600 -0.242 0.000 1.049 58 K CA 0.882 57.034 56.287 -0.226 0.000 0.931 58 K CB -0.560 31.851 32.500 -0.149 0.000 0.714 58 K HN 0.358 nan 8.250 nan 0.000 0.440 59 L N -0.273 120.842 121.223 -0.181 0.000 2.083 59 L HA -0.244 4.097 4.340 0.001 0.000 0.209 59 L C 2.483 179.210 176.870 -0.238 0.000 1.083 59 L CA 1.136 55.882 54.840 -0.156 0.000 0.752 59 L CB -0.583 41.425 42.059 -0.084 0.000 0.899 59 L HN 0.270 nan 8.230 nan 0.000 0.433 60 C N -0.629 118.435 119.300 -0.394 0.000 2.432 60 C HA -0.175 4.286 4.460 0.001 0.000 0.277 60 C C 2.898 177.552 174.990 -0.560 0.000 1.249 60 C CA 0.804 59.498 59.018 -0.540 0.000 1.725 60 C CB -0.546 26.629 27.740 -0.941 0.000 2.028 60 C HN 0.516 nan 8.230 nan 0.000 0.477 61 Q N 0.525 119.919 119.800 -0.677 0.000 2.124 61 Q HA -0.072 4.269 4.340 0.001 0.000 0.202 61 Q C 2.070 177.955 176.000 -0.192 0.000 0.977 61 Q CA 1.799 57.391 55.803 -0.351 0.000 0.850 61 Q CB -0.416 28.177 28.738 -0.242 0.000 0.901 61 Q HN 0.642 nan 8.270 nan 0.000 0.429 62 M N -0.867 118.615 119.600 -0.197 0.000 2.117 62 M HA -0.151 4.330 4.480 0.001 0.000 0.262 62 M C 2.121 178.362 176.300 -0.098 0.000 1.065 62 M CA 1.548 56.772 55.300 -0.127 0.000 1.114 62 M CB -0.403 32.127 32.600 -0.115 0.000 1.361 62 M HN 0.306 nan 8.290 nan 0.000 0.408 63 A N 0.554 123.305 122.820 -0.114 0.000 1.877 63 A HA -0.152 4.168 4.320 0.001 0.000 0.216 63 A C 2.020 179.565 177.584 -0.064 0.000 1.186 63 A CA 1.693 53.681 52.037 -0.083 0.000 0.620 63 A CB -0.819 18.122 19.000 -0.097 0.000 0.822 63 A HN 0.408 nan 8.150 nan 0.000 0.443 64 I N 0.213 120.743 120.570 -0.067 0.000 2.252 64 I HA -0.244 3.927 4.170 0.001 0.000 0.245 64 I C 2.204 178.307 176.117 -0.023 0.000 1.102 64 I CA 1.441 62.724 61.300 -0.027 0.000 1.385 64 I CB -0.522 37.487 38.000 0.014 0.000 1.064 64 I HN 0.402 nan 8.210 nan 0.000 0.414 65 N N 0.245 118.925 118.700 -0.033 0.000 2.061 65 N HA -0.233 4.508 4.740 0.001 0.000 0.193 65 N C 1.737 177.232 175.510 -0.025 0.000 1.030 65 N CA 1.475 54.508 53.050 -0.027 0.000 0.856 65 N CB -0.097 38.366 38.487 -0.040 0.000 1.023 65 N HN 0.446 nan 8.380 nan 0.000 0.424 66 E N 0.781 120.962 120.200 -0.031 0.000 2.072 66 E HA -0.119 4.232 4.350 0.001 0.000 0.191 66 E C 2.092 178.679 176.600 -0.021 0.000 0.985 66 E CA 0.625 57.010 56.400 -0.025 0.000 0.801 66 E CB -0.059 29.625 29.700 -0.026 0.000 0.750 66 E HN 0.353 nan 8.360 nan 0.000 0.452 67 L N 0.640 121.849 121.223 -0.023 0.000 2.083 67 L HA -0.184 4.157 4.340 0.001 0.000 0.209 67 L C 2.591 179.451 176.870 -0.016 0.000 1.083 67 L CA 1.116 55.944 54.840 -0.020 0.000 0.752 67 L CB -0.228 41.817 42.059 -0.024 0.000 0.899 67 L HN 0.073 nan 8.230 nan 0.000 0.433 68 R N -0.202 120.291 120.500 -0.013 0.000 2.073 68 R HA -0.141 4.199 4.340 0.001 0.000 0.234 68 R C 2.265 178.560 176.300 -0.009 0.000 1.134 68 R CA 1.244 57.339 56.100 -0.009 0.000 0.952 68 R CB -0.370 29.927 30.300 -0.006 0.000 0.850 68 R HN 0.306 nan 8.270 nan 0.000 0.433 69 L N 0.499 121.716 121.223 -0.010 0.000 2.093 69 L HA -0.164 4.177 4.340 0.001 0.000 0.208 69 L C 2.085 178.950 176.870 -0.009 0.000 1.085 69 L CA 1.414 56.248 54.840 -0.010 0.000 0.755 69 L CB -0.369 41.684 42.059 -0.011 0.000 0.904 69 L HN 0.267 nan 8.230 nan 0.000 0.435 70 E N -0.567 119.627 120.200 -0.011 0.000 2.112 70 E HA -0.142 4.209 4.350 0.001 0.000 0.190 70 E C 2.054 178.647 176.600 -0.011 0.000 0.979 70 E CA 1.696 58.090 56.400 -0.011 0.000 0.814 70 E CB 0.048 29.740 29.700 -0.012 0.000 0.762 70 E HN 0.554 nan 8.360 nan 0.000 0.460 71 T N -3.831 110.715 114.554 -0.012 0.000 3.015 71 T HA 0.272 4.623 4.350 0.001 0.000 0.250 71 T C 1.635 176.330 174.700 -0.009 0.000 1.057 71 T CA 0.501 62.594 62.100 -0.012 0.000 1.066 71 T CB 0.788 69.647 68.868 -0.014 0.000 0.959 71 T HN 0.255 nan 8.240 nan 0.000 0.488 72 G N 1.907 110.702 108.800 -0.008 0.000 2.179 72 G HA2 -0.270 3.691 3.960 0.001 0.000 0.260 72 G HA3 -0.270 3.691 3.960 0.001 0.000 0.260 72 G C 0.061 174.959 174.900 -0.004 0.000 0.977 72 G CA 0.068 45.165 45.100 -0.005 0.000 0.641 72 G HN 0.749 nan 8.290 nan 0.000 0.533 73 N N 1.130 119.827 118.700 -0.005 0.000 2.406 73 N HA 0.190 4.931 4.740 0.001 0.000 0.265 73 N C 1.243 176.752 175.510 -0.002 0.000 1.203 73 N CA 0.001 53.049 53.050 -0.003 0.000 0.945 73 N CB 0.506 38.990 38.487 -0.006 0.000 1.165 73 N HN 0.328 nan 8.380 nan 0.000 0.485 74 E N 1.193 121.393 120.200 0.000 0.000 2.427 74 E HA -0.071 4.280 4.350 0.001 0.000 0.196 74 E C 1.392 177.994 176.600 0.003 0.000 1.028 74 E CA 0.367 56.768 56.400 0.001 0.000 0.864 74 E CB -0.000 29.700 29.700 0.001 0.000 0.813 74 E HN 0.704 nan 8.360 nan 0.000 0.514 75 S N 0.071 115.773 115.700 0.004 0.000 2.522 75 S HA 0.018 4.489 4.470 0.001 0.000 0.227 75 S C 1.173 175.776 174.600 0.006 0.000 0.986 75 S CA -0.057 58.146 58.200 0.005 0.000 0.929 75 S CB -0.309 62.896 63.200 0.008 0.000 0.769 75 S HN 0.082 nan 8.310 nan 0.000 0.529 76 L N 2.549 123.775 121.223 0.005 0.000 2.426 76 L HA 0.343 4.684 4.340 0.001 0.000 0.271 76 L C 0.216 177.097 176.870 0.019 0.000 1.169 76 L CA -0.101 54.743 54.840 0.008 0.000 0.836 76 L CB 0.375 42.436 42.059 0.003 0.000 1.112 76 L HN 0.522 nan 8.230 nan 0.000 0.465 77 Q N 2.495 122.314 119.800 0.032 0.000 2.527 77 Q HA 0.426 4.767 4.340 0.001 0.000 0.280 77 Q C -1.610 174.452 176.000 0.104 0.000 0.977 77 Q CA -0.902 54.932 55.803 0.052 0.000 0.837 77 Q CB 1.841 30.589 28.738 0.017 0.000 1.454 77 Q HN 0.366 nan 8.270 nan 0.000 0.387 78 F N 3.242 123.171 119.950 -0.034 0.000 2.415 78 F HA 0.566 5.094 4.527 0.001 0.000 0.348 78 F C -1.273 174.508 175.800 -0.032 0.000 1.119 78 F CA -1.410 56.568 58.000 -0.037 0.000 1.069 78 F CB 0.999 39.975 39.000 -0.040 0.000 1.124 78 F HN 0.527 nan 8.300 nan 0.000 0.472 79 I N 6.649 126.808 120.570 -0.687 0.000 2.328 79 I HA 0.373 4.544 4.170 0.001 0.000 0.287 79 I C 0.159 175.722 176.117 -0.923 0.000 1.012 79 I CA -0.778 60.137 61.300 -0.642 0.000 1.195 79 I CB 0.483 38.304 38.000 -0.298 0.000 1.350 79 I HN 0.726 nan 8.210 nan 0.000 0.464 80 A N 7.003 129.309 122.820 -0.857 0.000 2.331 80 A HA 0.677 4.998 4.320 0.001 0.000 0.283 80 A C -0.242 177.194 177.584 -0.246 0.000 1.142 80 A CA -0.371 51.348 52.037 -0.530 0.000 0.812 80 A CB 0.741 19.566 19.000 -0.292 0.000 1.074 80 A HN 0.455 nan 8.150 nan 0.000 0.497 81 V N 4.302 124.131 119.914 -0.141 0.000 2.444 81 V HA 0.395 4.516 4.120 0.001 0.000 0.294 81 V C -0.143 175.935 176.094 -0.028 0.000 1.022 81 V CA -0.886 61.366 62.300 -0.080 0.000 0.850 81 V CB 1.369 33.150 31.823 -0.069 0.000 0.992 81 V HN 0.879 nan 8.190 nan 0.000 0.426 82 R N 4.675 125.165 120.500 -0.017 0.000 2.254 82 R HA 0.563 4.904 4.340 0.001 0.000 0.318 82 R C -0.746 175.563 176.300 0.015 0.000 1.031 82 R CA -0.346 55.759 56.100 0.008 0.000 0.905 82 R CB 1.290 31.595 30.300 0.010 0.000 1.050 82 R HN 0.644 nan 8.270 nan 0.000 0.456 83 L N 5.436 126.678 121.223 0.031 0.000 2.732 83 L HA 0.287 4.628 4.340 0.001 0.000 0.246 83 L C -1.998 174.912 176.870 0.067 0.000 1.407 83 L CA -1.512 53.354 54.840 0.043 0.000 0.861 83 L CB 1.406 43.491 42.059 0.044 0.000 1.161 83 L HN 0.259 nan 8.230 nan 0.000 0.510 84 P HA -0.046 nan 4.420 nan 0.000 0.274 84 P C -1.234 176.139 177.300 0.121 0.000 1.231 84 P CA -0.143 63.008 63.100 0.084 0.000 0.790 84 P CB 1.021 32.752 31.700 0.051 0.000 0.951 85 Y N 2.291 122.600 120.300 0.015 0.000 2.595 85 Y HA 0.442 4.993 4.550 0.002 0.000 0.336 85 Y C 1.106 177.014 175.900 0.013 0.000 0.996 85 Y CA 1.015 59.122 58.100 0.013 0.000 1.260 85 Y CB -0.186 38.282 38.460 0.013 0.000 1.108 85 Y HN 0.911 nan 8.280 nan 0.000 0.509 86 G N 2.989 111.630 108.800 -0.264 0.000 2.543 86 G HA2 -0.253 3.707 3.960 0.001 0.000 0.286 86 G HA3 -0.253 3.707 3.960 0.001 0.000 0.286 86 G C -1.086 173.770 174.900 -0.072 0.000 1.153 86 G CA -0.113 44.854 45.100 -0.221 0.000 0.968 86 G HN 0.756 nan 8.290 nan 0.000 0.544 87 V N 2.219 122.112 119.914 -0.035 0.000 2.328 87 V HA 0.535 4.655 4.120 0.001 0.000 0.278 87 V C 0.564 176.680 176.094 0.037 0.000 1.021 87 V CA 0.139 62.441 62.300 0.003 0.000 0.838 87 V CB 1.176 32.999 31.823 0.001 0.000 0.999 87 V HN 0.807 nan 8.190 nan 0.000 0.447 88 Q N 3.371 123.200 119.800 0.047 0.000 2.332 88 Q HA 0.430 4.771 4.340 0.001 0.000 0.263 88 Q C 1.205 177.237 176.000 0.052 0.000 0.979 88 Q CA 0.373 56.214 55.803 0.063 0.000 0.885 88 Q CB 1.598 30.375 28.738 0.064 0.000 1.218 88 Q HN 0.865 nan 8.270 nan 0.000 0.405 89 A N 3.908 126.762 122.820 0.057 0.000 1.834 89 A HA -0.184 4.137 4.320 0.001 0.000 0.216 89 A C 0.788 178.399 177.584 0.045 0.000 1.203 89 A CA 1.808 53.874 52.037 0.048 0.000 0.621 89 A CB -0.570 18.460 19.000 0.051 0.000 0.841 89 A HN 0.953 nan 8.150 nan 0.000 0.446 90 D N -0.423 120.006 120.400 0.049 0.000 3.032 90 D HA 0.142 4.783 4.640 0.001 0.000 0.241 90 D C 0.672 177.002 176.300 0.050 0.000 1.196 90 D CA 0.268 54.298 54.000 0.049 0.000 0.927 90 D CB 0.254 41.085 40.800 0.052 0.000 1.129 90 D HN 0.452 nan 8.370 nan 0.000 0.458 91 E N 0.538 120.765 120.200 0.045 0.000 2.110 91 E HA -0.269 4.082 4.350 0.001 0.000 0.193 91 E C 1.764 178.392 176.600 0.046 0.000 0.988 91 E CA 1.164 57.590 56.400 0.043 0.000 0.804 91 E CB -0.021 29.700 29.700 0.035 0.000 0.745 91 E HN 0.284 nan 8.360 nan 0.000 0.458 92 Q N 0.470 120.297 119.800 0.046 0.000 2.170 92 Q HA -0.141 4.200 4.340 0.001 0.000 0.203 92 Q C 1.283 177.328 176.000 0.075 0.000 0.976 92 Q CA 1.916 57.751 55.803 0.053 0.000 0.858 92 Q CB -0.268 28.496 28.738 0.043 0.000 0.907 92 Q HN 0.293 nan 8.270 nan 0.000 0.433 93 D N -1.180 119.266 120.400 0.078 0.000 2.144 93 D HA -0.126 4.515 4.640 0.001 0.000 0.200 93 D C 1.739 178.078 176.300 0.065 0.000 0.978 93 D CA 1.108 55.158 54.000 0.083 0.000 0.833 93 D CB -0.405 40.434 40.800 0.065 0.000 0.961 93 D HN 0.324 nan 8.370 nan 0.000 0.470 94 C N 0.797 120.134 119.300 0.061 0.000 2.429 94 C HA -0.080 4.381 4.460 0.001 0.000 0.277 94 C C 2.585 177.616 174.990 0.068 0.000 1.262 94 C CA 0.339 59.394 59.018 0.062 0.000 1.733 94 C CB -0.575 27.198 27.740 0.055 0.000 2.010 94 C HN 0.356 nan 8.230 nan 0.000 0.483 95 Q N 0.893 120.732 119.800 0.065 0.000 2.084 95 Q HA -0.139 4.202 4.340 0.001 0.000 0.202 95 Q C 1.679 177.730 176.000 0.085 0.000 0.978 95 Q CA 1.568 57.410 55.803 0.066 0.000 0.844 95 Q CB -0.653 28.119 28.738 0.056 0.000 0.898 95 Q HN 0.640 nan 8.270 nan 0.000 0.426 96 D N 0.458 120.917 120.400 0.099 0.000 2.144 96 D HA -0.075 4.565 4.640 0.001 0.000 0.200 96 D C 1.723 178.097 176.300 0.123 0.000 0.978 96 D CA 1.317 55.389 54.000 0.120 0.000 0.833 96 D CB -0.124 40.778 40.800 0.170 0.000 0.961 96 D HN 0.235 nan 8.370 nan 0.000 0.470 97 A N 0.664 123.547 122.820 0.105 0.000 1.902 97 A HA -0.117 4.204 4.320 0.001 0.000 0.217 97 A C 2.341 180.042 177.584 0.195 0.000 1.181 97 A CA 0.808 52.937 52.037 0.154 0.000 0.623 97 A CB -0.655 18.415 19.000 0.115 0.000 0.818 97 A HN 0.190 nan 8.150 nan 0.000 0.443 98 I N -0.273 120.378 120.570 0.135 0.000 2.286 98 I HA -0.263 3.908 4.170 0.001 0.000 0.248 98 I C 2.923 179.106 176.117 0.109 0.000 1.115 98 I CA 1.004 62.372 61.300 0.113 0.000 1.392 98 I CB -0.339 37.706 38.000 0.076 0.000 1.065 98 I HN 0.361 nan 8.210 nan 0.000 0.418 99 A N 0.571 123.464 122.820 0.121 0.000 1.972 99 A HA -0.247 4.074 4.320 0.001 0.000 0.219 99 A C 2.182 179.856 177.584 0.150 0.000 1.169 99 A CA 1.390 53.496 52.037 0.115 0.000 0.635 99 A CB -0.785 18.284 19.000 0.115 0.000 0.810 99 A HN 0.482 nan 8.150 nan 0.000 0.446 100 F N 0.380 120.353 119.950 0.038 0.000 2.187 100 F HA 0.019 4.547 4.527 0.001 0.000 0.295 100 F C 1.814 177.633 175.800 0.032 0.000 1.091 100 F CA 1.203 59.221 58.000 0.031 0.000 1.308 100 F CB -0.186 38.827 39.000 0.023 0.000 1.030 100 F HN 0.155 nan 8.300 nan 0.000 0.487 101 I N 0.017 120.507 120.570 -0.133 0.000 2.406 101 I HA -0.190 3.981 4.170 0.001 0.000 0.249 101 I C 0.634 176.682 176.117 -0.116 0.000 1.122 101 I CA 0.858 62.030 61.300 -0.213 0.000 1.431 101 I CB -0.544 37.472 38.000 0.027 0.000 1.087 101 I HN 0.127 nan 8.210 nan 0.000 0.424 102 Q N 0.624 120.411 119.800 -0.022 0.000 2.459 102 Q HA -0.143 4.198 4.340 0.001 0.000 0.322 102 Q C -2.159 173.871 176.000 0.049 0.000 1.427 102 Q CA -0.376 55.429 55.803 0.004 0.000 0.861 102 Q CB -1.552 27.167 28.738 -0.031 0.000 1.137 102 Q HN 0.372 nan 8.270 nan 0.000 0.394 103 P HA -0.022 nan 4.420 nan 0.000 0.271 103 P C 0.209 177.556 177.300 0.079 0.000 1.218 103 P CA -0.093 63.118 63.100 0.186 0.000 0.780 103 P CB 0.717 32.498 31.700 0.134 0.000 0.901 104 D N 0.934 121.388 120.400 0.089 0.000 2.144 104 D HA -0.099 4.541 4.640 0.001 0.000 0.199 104 D C 1.032 177.319 176.300 -0.021 0.000 0.984 104 D CA 1.622 55.640 54.000 0.030 0.000 0.834 104 D CB 0.346 41.169 40.800 0.039 0.000 0.955 104 D HN 0.430 nan 8.370 nan 0.000 0.465 105 R N -0.449 120.003 120.500 -0.079 0.000 2.626 105 R HA 0.443 4.784 4.340 0.001 0.000 0.274 105 R C -2.039 174.172 176.300 -0.148 0.000 1.031 105 R CA -0.473 55.568 56.100 -0.098 0.000 0.898 105 R CB 2.084 32.323 30.300 -0.101 0.000 1.222 105 R HN -0.260 nan 8.270 nan 0.000 0.455 106 V N 5.562 125.416 119.914 -0.100 0.000 2.482 106 V HA 0.436 4.557 4.120 0.001 0.000 0.295 106 V C -0.535 175.515 176.094 -0.073 0.000 1.026 106 V CA -0.711 61.531 62.300 -0.097 0.000 0.856 106 V CB 1.657 33.448 31.823 -0.053 0.000 1.001 106 V HN 0.597 nan 8.190 nan 0.000 0.424 107 L N 3.712 124.886 121.223 -0.082 0.000 2.317 107 L HA 0.685 5.026 4.340 0.001 0.000 0.281 107 L C 0.068 176.914 176.870 -0.040 0.000 1.024 107 L CA -0.282 54.524 54.840 -0.056 0.000 0.810 107 L CB 2.230 44.252 42.059 -0.062 0.000 1.240 107 L HN 0.537 nan 8.230 nan 0.000 0.427 108 T N 2.393 116.932 114.554 -0.024 0.000 2.791 108 T HA 0.496 4.847 4.350 0.001 0.000 0.288 108 T C -0.397 174.298 174.700 -0.008 0.000 0.999 108 T CA -0.378 61.714 62.100 -0.012 0.000 0.952 108 T CB 1.561 70.425 68.868 -0.007 0.000 0.938 108 T HN 0.188 nan 8.240 nan 0.000 0.444 109 V N 4.581 124.494 119.914 -0.002 0.000 2.407 109 V HA 0.396 4.517 4.120 0.001 0.000 0.291 109 V C 0.058 176.160 176.094 0.013 0.000 1.018 109 V CA -1.120 61.182 62.300 0.004 0.000 0.842 109 V CB 1.543 33.370 31.823 0.005 0.000 0.996 109 V HN 0.763 nan 8.190 nan 0.000 0.426 110 N N 4.477 123.181 118.700 0.007 0.000 2.408 110 N HA 0.227 4.968 4.740 0.001 0.000 0.257 110 N C 0.950 176.470 175.510 0.017 0.000 1.064 110 N CA -0.279 52.775 53.050 0.005 0.000 0.952 110 N CB 1.447 39.921 38.487 -0.021 0.000 1.093 110 N HN 0.831 nan 8.380 nan 0.000 0.490 111 I N 1.282 121.886 120.570 0.055 0.000 3.564 111 I HA 0.032 4.203 4.170 0.001 0.000 0.294 111 I C 1.884 178.069 176.117 0.113 0.000 1.289 111 I CA 0.196 61.550 61.300 0.090 0.000 1.325 111 I CB 0.119 38.197 38.000 0.130 0.000 1.039 111 I HN 0.356 nan 8.210 nan 0.000 0.474 112 K N 2.082 122.486 120.400 0.006 0.000 2.032 112 K HA -0.131 4.190 4.320 0.001 0.000 0.209 112 K C 2.161 178.742 176.600 -0.031 0.000 1.048 112 K CA 1.918 58.117 56.287 -0.146 0.000 0.927 112 K CB -0.513 31.706 32.500 -0.468 0.000 0.712 112 K HN 0.502 nan 8.250 nan 0.000 0.441 113 G N 0.279 109.060 108.800 -0.032 0.000 2.446 113 G HA2 -0.292 3.669 3.960 0.001 0.000 0.217 113 G HA3 -0.292 3.669 3.960 0.001 0.000 0.217 113 G C 1.555 176.469 174.900 0.022 0.000 1.168 113 G CA 1.056 46.151 45.100 -0.009 0.000 0.771 113 G HN 0.465 nan 8.290 nan 0.000 0.551 114 A N -0.078 122.764 122.820 0.036 0.000 1.930 114 A HA 0.139 4.460 4.320 0.001 0.000 0.217 114 A C 2.603 180.223 177.584 0.060 0.000 1.175 114 A CA 1.729 53.791 52.037 0.042 0.000 0.627 114 A CB -0.529 18.496 19.000 0.042 0.000 0.815 114 A HN 0.256 nan 8.150 nan 0.000 0.443 115 V N 0.218 120.193 119.914 0.101 0.000 2.358 115 V HA -0.241 3.880 4.120 0.001 0.000 0.246 115 V C 2.548 178.703 176.094 0.102 0.000 1.047 115 V CA 1.868 64.240 62.300 0.120 0.000 1.035 115 V CB -0.745 31.216 31.823 0.230 0.000 0.658 115 V HN 0.565 nan 8.190 nan 0.000 0.452 116 L N 0.008 121.294 121.223 0.106 0.000 2.083 116 L HA -0.157 4.184 4.340 0.001 0.000 0.209 116 L C 2.721 179.617 176.870 0.044 0.000 1.083 116 L CA 1.510 56.394 54.840 0.073 0.000 0.752 116 L CB -0.791 41.296 42.059 0.047 0.000 0.899 116 L HN 0.375 nan 8.230 nan 0.000 0.433 117 A N -0.593 122.249 122.820 0.036 0.000 1.898 117 A HA -0.179 4.142 4.320 0.001 0.000 0.216 117 A C 2.511 180.108 177.584 0.023 0.000 1.181 117 A CA 1.998 54.049 52.037 0.024 0.000 0.620 117 A CB -0.572 18.439 19.000 0.019 0.000 0.819 117 A HN 0.359 nan 8.150 nan 0.000 0.442 118 S N -0.355 115.361 115.700 0.027 0.000 2.368 118 S HA -0.171 4.300 4.470 0.001 0.000 0.225 118 S C 1.844 176.455 174.600 0.018 0.000 1.030 118 S CA 1.568 59.780 58.200 0.020 0.000 0.999 118 S CB -0.285 62.927 63.200 0.019 0.000 0.844 118 S HN 0.699 nan 8.310 nan 0.000 0.459 119 E N 0.469 120.684 120.200 0.025 0.000 2.106 119 E HA -0.177 4.174 4.350 0.001 0.000 0.192 119 E C 2.229 178.841 176.600 0.019 0.000 0.984 119 E CA 0.847 57.260 56.400 0.022 0.000 0.806 119 E CB -0.079 29.641 29.700 0.032 0.000 0.750 119 E HN 0.268 nan 8.360 nan 0.000 0.458 120 Q N 0.752 120.564 119.800 0.020 0.000 2.079 120 Q HA -0.093 4.248 4.340 0.001 0.000 0.200 120 Q C 1.887 177.894 176.000 0.012 0.000 0.974 120 Q CA 1.814 57.627 55.803 0.016 0.000 0.840 120 Q CB -0.333 28.414 28.738 0.015 0.000 0.898 120 Q HN 0.230 nan 8.270 nan 0.000 0.430 121 A N 0.032 122.859 122.820 0.011 0.000 1.902 121 A HA -0.116 4.205 4.320 0.001 0.000 0.217 121 A C 2.133 179.721 177.584 0.006 0.000 1.181 121 A CA 1.395 53.436 52.037 0.007 0.000 0.623 121 A CB -0.718 18.286 19.000 0.007 0.000 0.818 121 A HN 0.446 nan 8.150 nan 0.000 0.443 122 L N -1.219 120.008 121.223 0.007 0.000 2.109 122 L HA -0.123 4.218 4.340 0.001 0.000 0.207 122 L C 2.764 179.638 176.870 0.007 0.000 1.086 122 L CA 1.517 56.360 54.840 0.006 0.000 0.760 122 L CB -0.385 41.677 42.059 0.005 0.000 0.910 122 L HN 0.473 nan 8.230 nan 0.000 0.437 123 R N 0.594 121.099 120.500 0.009 0.000 2.081 123 R HA -0.190 4.151 4.340 0.001 0.000 0.235 123 R C 2.022 178.327 176.300 0.007 0.000 1.131 123 R CA 1.656 57.761 56.100 0.009 0.000 0.960 123 R CB -0.104 30.203 30.300 0.012 0.000 0.856 123 R HN 0.395 nan 8.270 nan 0.000 0.436 124 E N -0.318 119.886 120.200 0.007 0.000 2.204 124 E HA -0.153 4.198 4.350 0.001 0.000 0.195 124 E C 1.668 178.271 176.600 0.004 0.000 0.990 124 E CA 0.991 57.394 56.400 0.005 0.000 0.821 124 E CB 0.014 29.717 29.700 0.005 0.000 0.750 124 E HN 0.486 nan 8.360 nan 0.000 0.477 125 A N 0.097 122.919 122.820 0.003 0.000 2.123 125 A HA 0.232 4.553 4.320 0.001 0.000 0.214 125 A C 1.762 179.347 177.584 0.002 0.000 1.152 125 A CA 0.979 53.017 52.037 0.002 0.000 0.728 125 A CB 0.123 19.124 19.000 0.001 0.000 0.814 125 A HN 0.340 nan 8.150 nan 0.000 0.464 126 G N -1.552 107.251 108.800 0.003 0.000 2.183 126 G HA2 -0.086 3.875 3.960 0.001 0.000 0.168 126 G HA3 -0.086 3.875 3.960 0.001 0.000 0.168 126 G C -0.223 174.680 174.900 0.005 0.000 1.008 126 G CA -0.046 45.057 45.100 0.004 0.000 0.677 126 G HN 0.247 nan 8.290 nan 0.000 0.498 127 I N 1.700 122.273 120.570 0.005 0.000 2.355 127 I HA 0.464 4.635 4.170 0.001 0.000 0.288 127 I C -0.358 175.765 176.117 0.009 0.000 0.999 127 I CA -0.883 60.420 61.300 0.006 0.000 1.163 127 I CB 1.381 39.384 38.000 0.005 0.000 1.316 127 I HN -0.013 nan 8.210 nan 0.000 0.454 128 E N 6.363 126.570 120.200 0.011 0.000 2.191 128 E HA 0.517 4.868 4.350 0.001 0.000 0.278 128 E C -0.592 176.017 176.600 0.015 0.000 0.972 128 E CA -0.742 55.666 56.400 0.013 0.000 0.804 128 E CB 2.706 32.415 29.700 0.014 0.000 1.110 128 E HN 0.439 nan 8.360 nan 0.000 0.394 129 L N 1.754 122.986 121.223 0.014 0.000 2.357 129 L HA 0.293 4.634 4.340 0.001 0.000 0.273 129 L C 0.939 177.823 176.870 0.023 0.000 1.080 129 L CA -0.633 54.216 54.840 0.014 0.000 0.803 129 L CB 1.125 43.184 42.059 -0.000 0.000 1.174 129 L HN 0.484 nan 8.230 nan 0.000 0.443 130 S N -0.515 115.208 115.700 0.038 0.000 2.652 130 S HA 0.160 4.631 4.470 0.001 0.000 0.270 130 S C 0.516 175.149 174.600 0.056 0.000 1.243 130 S CA -0.820 57.415 58.200 0.059 0.000 0.999 130 S CB 1.402 64.659 63.200 0.095 0.000 0.973 130 S HN 0.586 nan 8.310 nan 0.000 0.544 131 D N 0.194 120.634 120.400 0.068 0.000 2.149 131 D HA -0.095 4.546 4.640 0.001 0.000 0.198 131 D C 1.401 177.742 176.300 0.068 0.000 0.990 131 D CA 1.120 55.152 54.000 0.052 0.000 0.839 131 D CB -0.320 40.517 40.800 0.061 0.000 0.948 131 D HN 0.595 nan 8.370 nan 0.000 0.460 132 F N 1.741 121.677 119.950 -0.022 0.000 2.102 132 F HA -0.203 4.324 4.527 0.001 0.000 0.298 132 F C 2.217 177.992 175.800 -0.042 0.000 1.105 132 F CA 1.001 58.983 58.000 -0.031 0.000 1.239 132 F CB -0.464 38.525 39.000 -0.019 0.000 0.991 132 F HN -0.232 nan 8.300 nan 0.000 0.474 133 V N 1.094 120.932 119.914 -0.127 0.000 2.407 133 V HA -0.269 3.852 4.120 0.001 0.000 0.248 133 V C 2.596 178.569 176.094 -0.202 0.000 1.055 133 V CA 2.133 64.302 62.300 -0.217 0.000 1.049 133 V CB -0.850 30.946 31.823 -0.045 0.000 0.662 133 V HN 0.341 nan 8.190 nan 0.000 0.455 134 R N 0.403 120.823 120.500 -0.133 0.000 2.120 134 R HA -0.123 4.217 4.340 0.001 0.000 0.234 134 R C 2.308 178.490 176.300 -0.196 0.000 1.123 134 R CA 1.616 57.637 56.100 -0.131 0.000 0.975 134 R CB -0.632 29.610 30.300 -0.096 0.000 0.866 134 R HN 0.530 nan 8.270 nan 0.000 0.446 135 G N 0.720 109.382 108.800 -0.229 0.000 2.418 135 G HA2 -0.259 3.701 3.960 0.001 0.000 0.217 135 G HA3 -0.259 3.701 3.960 0.001 0.000 0.217 135 G C 1.137 175.880 174.900 -0.263 0.000 1.158 135 G CA 0.665 45.618 45.100 -0.244 0.000 0.771 135 G HN 0.332 nan 8.290 nan 0.000 0.545 136 N N 0.511 119.003 118.700 -0.346 0.000 2.188 136 N HA -0.075 4.665 4.740 0.001 0.000 0.184 136 N C 2.028 177.441 175.510 -0.162 0.000 1.018 136 N CA 1.096 53.977 53.050 -0.282 0.000 0.858 136 N CB -0.302 37.974 38.487 -0.352 0.000 0.989 136 N HN 0.616 nan 8.380 nan 0.000 0.426 137 E N 1.499 121.609 120.200 -0.150 0.000 2.077 137 E HA -0.158 4.193 4.350 0.001 0.000 0.193 137 E C 1.403 177.960 176.600 -0.072 0.000 0.989 137 E CA 1.062 57.410 56.400 -0.088 0.000 0.800 137 E CB 0.146 29.799 29.700 -0.078 0.000 0.746 137 E HN 0.277 nan 8.360 nan 0.000 0.452 138 K N 0.113 120.444 120.400 -0.115 0.000 2.057 138 K HA -0.098 4.223 4.320 0.001 0.000 0.207 138 K C 2.192 178.763 176.600 -0.048 0.000 1.049 138 K CA 1.068 57.296 56.287 -0.098 0.000 0.931 138 K CB -0.139 32.243 32.500 -0.198 0.000 0.714 138 K HN 0.136 nan 8.250 nan 0.000 0.440 139 A N 1.622 124.404 122.820 -0.063 0.000 1.933 139 A HA -0.157 4.164 4.320 0.001 0.000 0.218 139 A C 2.001 179.591 177.584 0.011 0.000 1.175 139 A CA 1.232 53.254 52.037 -0.025 0.000 0.628 139 A CB -0.313 18.660 19.000 -0.044 0.000 0.814 139 A HN 0.206 nan 8.150 nan 0.000 0.444 140 R N -0.979 119.523 120.500 0.004 0.000 2.153 140 R HA -0.071 4.270 4.340 0.001 0.000 0.218 140 R C 2.090 178.414 176.300 0.040 0.000 1.072 140 R CA 1.240 57.360 56.100 0.033 0.000 0.990 140 R CB -0.129 30.186 30.300 0.025 0.000 0.889 140 R HN 0.589 nan 8.270 nan 0.000 0.452 141 E N 1.270 121.488 120.200 0.029 0.000 2.152 141 E HA -0.106 4.244 4.350 0.001 0.000 0.192 141 E C 1.749 178.382 176.600 0.055 0.000 0.983 141 E CA 1.212 57.637 56.400 0.042 0.000 0.818 141 E CB 0.106 29.834 29.700 0.045 0.000 0.758 141 E HN 0.139 nan 8.360 nan 0.000 0.467 142 R N -0.295 120.236 120.500 0.052 0.000 2.092 142 R HA -0.048 4.293 4.340 0.001 0.000 0.231 142 R C 2.346 178.693 176.300 0.078 0.000 1.119 142 R CA 1.384 57.518 56.100 0.057 0.000 0.970 142 R CB -0.370 29.959 30.300 0.048 0.000 0.864 142 R HN 0.326 nan 8.270 nan 0.000 0.440 143 M N 1.539 121.200 119.600 0.101 0.000 2.086 143 M HA -0.172 4.309 4.480 0.001 0.000 0.261 143 M C 1.502 177.938 176.300 0.226 0.000 1.067 143 M CA 1.862 57.269 55.300 0.178 0.000 1.116 143 M CB -0.244 32.456 32.600 0.167 0.000 1.348 143 M HN -0.044 nan 8.290 nan 0.000 0.407 144 K N 0.207 120.690 120.400 0.137 0.000 2.032 144 K HA -0.131 4.189 4.320 0.001 0.000 0.209 144 K C 2.085 178.756 176.600 0.118 0.000 1.048 144 K CA 1.783 58.142 56.287 0.119 0.000 0.927 144 K CB -0.421 32.117 32.500 0.063 0.000 0.712 144 K HN 0.472 nan 8.250 nan 0.000 0.441 145 A N 1.499 124.368 122.820 0.082 0.000 1.902 145 A HA -0.247 4.074 4.320 0.001 0.000 0.217 145 A C 2.078 179.685 177.584 0.037 0.000 1.181 145 A CA 1.496 53.564 52.037 0.052 0.000 0.623 145 A CB -0.502 18.520 19.000 0.037 0.000 0.818 145 A HN 0.330 nan 8.150 nan 0.000 0.443 146 Q N -1.930 117.889 119.800 0.032 0.000 2.124 146 Q HA -0.178 4.163 4.340 0.001 0.000 0.202 146 Q C 1.880 177.807 176.000 -0.122 0.000 0.977 146 Q CA 1.715 57.485 55.803 -0.055 0.000 0.850 146 Q CB -0.292 28.394 28.738 -0.087 0.000 0.901 146 Q HN 0.828 nan 8.270 nan 0.000 0.429 147 Y N 0.110 120.412 120.300 0.004 0.000 2.314 147 Y HA -0.130 4.421 4.550 0.002 0.000 0.293 147 Y C 2.573 178.474 175.900 0.003 0.000 1.129 147 Y CA 1.049 59.152 58.100 0.004 0.000 1.201 147 Y CB 0.177 38.638 38.460 0.002 0.000 0.999 147 Y HN 0.020 nan 8.280 nan 0.000 0.541 148 S N -0.115 115.656 115.700 0.119 0.000 2.387 148 S HA -0.127 4.343 4.470 0.001 0.000 0.226 148 S C 2.014 176.631 174.600 0.027 0.000 1.026 148 S CA 1.131 59.372 58.200 0.068 0.000 0.972 148 S CB -0.339 62.892 63.200 0.051 0.000 0.814 148 S HN 0.356 nan 8.310 nan 0.000 0.477 149 I N 1.552 122.122 120.570 -0.001 0.000 2.202 149 I HA -0.176 3.995 4.170 0.001 0.000 0.242 149 I C 2.663 178.759 176.117 -0.035 0.000 1.091 149 I CA 1.075 62.359 61.300 -0.027 0.000 1.368 149 I CB -0.438 37.531 38.000 -0.051 0.000 1.058 149 I HN 0.254 nan 8.210 nan 0.000 0.410 150 A N 0.857 123.639 122.820 -0.064 0.000 1.933 150 A HA -0.128 4.193 4.320 0.001 0.000 0.218 150 A C 2.411 179.996 177.584 0.002 0.000 1.175 150 A CA 1.843 53.842 52.037 -0.063 0.000 0.628 150 A CB -1.376 17.531 19.000 -0.156 0.000 0.814 150 A HN 0.473 nan 8.150 nan 0.000 0.444 151 G N -1.240 107.579 108.800 0.031 0.000 2.432 151 G HA2 -0.130 3.831 3.960 0.001 0.000 0.219 151 G HA3 -0.130 3.831 3.960 0.001 0.000 0.219 151 G C 1.315 176.237 174.900 0.036 0.000 1.135 151 G CA 1.175 46.307 45.100 0.053 0.000 0.767 151 G HN 0.378 nan 8.290 nan 0.000 0.550 152 M N 1.226 120.839 119.600 0.021 0.000 2.509 152 M HA 0.115 4.596 4.480 0.001 0.000 0.250 152 M C 1.924 178.231 176.300 0.012 0.000 1.132 152 M CA 1.033 56.342 55.300 0.015 0.000 1.080 152 M CB -0.319 32.286 32.600 0.008 0.000 1.408 152 M HN 0.325 nan 8.290 nan 0.000 0.484 153 T N -3.907 110.652 114.554 0.009 0.000 3.182 153 T HA 0.245 4.596 4.350 0.001 0.000 0.277 153 T C 0.449 175.163 174.700 0.023 0.000 1.013 153 T CA -0.042 62.062 62.100 0.006 0.000 0.900 153 T CB -0.131 68.728 68.868 -0.015 0.000 1.098 153 T HN 0.181 nan 8.240 nan 0.000 0.543 154 S N 0.148 115.876 115.700 0.046 0.000 3.631 154 S HA -0.067 4.404 4.470 0.001 0.000 0.366 154 S C 0.757 175.395 174.600 0.062 0.000 0.993 154 S CA 0.456 58.708 58.200 0.087 0.000 1.167 154 S CB -1.683 61.577 63.200 0.100 0.000 0.909 154 S HN 1.212 nan 8.310 nan 0.000 0.478 155 G N -0.485 108.333 108.800 0.031 0.000 3.013 155 G HA2 0.833 4.793 3.960 0.001 0.000 0.278 155 G HA3 0.833 4.793 3.960 0.001 0.000 0.278 155 G C -0.345 174.544 174.900 -0.019 0.000 1.353 155 G CA -0.162 44.935 45.100 -0.004 0.000 1.043 155 G HN 1.113 nan 8.290 nan 0.000 0.523 156 V N -2.592 117.292 119.914 -0.050 0.000 2.914 156 V HA 0.775 4.896 4.120 0.001 0.000 0.314 156 V C -0.396 175.612 176.094 -0.143 0.000 1.084 156 V CA -1.098 61.154 62.300 -0.080 0.000 0.963 156 V CB 1.587 33.380 31.823 -0.050 0.000 1.025 156 V HN 0.531 nan 8.190 nan 0.000 0.432 157 V N 3.396 123.169 119.914 -0.235 0.000 2.406 157 V HA 0.366 4.487 4.120 0.001 0.000 0.272 157 V C 0.253 176.272 176.094 -0.125 0.000 1.043 157 V CA -0.354 61.789 62.300 -0.262 0.000 0.915 157 V CB 1.254 32.734 31.823 -0.571 0.000 0.988 157 V HN 0.744 nan 8.190 nan 0.000 0.466 158 V N 4.612 124.489 119.914 -0.063 0.000 2.546 158 V HA 0.643 4.764 4.120 0.001 0.000 0.284 158 V C 0.908 177.000 176.094 -0.005 0.000 1.050 158 V CA -0.010 62.275 62.300 -0.026 0.000 0.981 158 V CB 1.378 33.211 31.823 0.016 0.000 0.990 158 V HN 0.952 nan 8.190 nan 0.000 0.474 159 G N 1.789 110.588 108.800 -0.003 0.000 2.471 159 G HA2 0.530 4.491 3.960 0.001 0.000 0.332 159 G HA3 0.530 4.491 3.960 0.001 0.000 0.332 159 G C 0.510 175.426 174.900 0.026 0.000 1.176 159 G CA 0.213 45.313 45.100 0.000 0.000 0.949 159 G HN 0.780 nan 8.290 nan 0.000 0.488 160 T N -2.062 112.510 114.554 0.031 0.000 3.092 160 T HA 0.147 4.498 4.350 0.001 0.000 0.258 160 T C 0.377 175.126 174.700 0.082 0.000 1.031 160 T CA -0.113 62.033 62.100 0.077 0.000 0.925 160 T CB 0.044 68.971 68.868 0.098 0.000 1.036 160 T HN 0.428 nan 8.240 nan 0.000 0.544 161 D N 2.832 123.226 120.400 -0.009 0.000 2.493 161 D HA 0.187 4.828 4.640 0.001 0.000 0.240 161 D C 0.159 176.495 176.300 0.061 0.000 1.142 161 D CA 0.458 54.410 54.000 -0.080 0.000 0.872 161 D CB 0.338 41.045 40.800 -0.155 0.000 1.173 161 D HN 0.770 nan 8.370 nan 0.000 0.467 162 H N 0.638 119.762 119.070 0.090 0.000 2.941 162 H HA 0.655 5.212 4.556 0.002 0.000 0.344 162 H C 0.623 175.943 175.328 -0.013 0.000 1.235 162 H CA -0.510 55.552 56.048 0.023 0.000 1.149 162 H CB 0.855 30.613 29.762 -0.005 0.000 1.885 162 H HN 0.195 nan 8.280 nan 0.000 0.558 163 A N 0.606 123.465 122.820 0.065 0.000 1.948 163 A HA -0.118 4.203 4.320 0.001 0.000 0.220 163 A C 2.274 179.949 177.584 0.151 0.000 1.177 163 A CA 2.339 54.379 52.037 0.006 0.000 0.636 163 A CB -1.565 17.398 19.000 -0.063 0.000 0.815 163 A HN 0.924 nan 8.150 nan 0.000 0.449 164 A N -0.963 122.063 122.820 0.343 0.000 2.119 164 A HA -0.050 4.271 4.320 0.001 0.000 0.217 164 A C 1.861 179.601 177.584 0.260 0.000 1.153 164 A CA 1.472 53.709 52.037 0.332 0.000 0.692 164 A CB -0.263 18.987 19.000 0.418 0.000 0.799 164 A HN 0.660 nan 8.150 nan 0.000 0.458 165 E N -0.937 119.308 120.200 0.075 0.000 2.244 165 E HA 0.177 4.528 4.350 0.001 0.000 0.196 165 E C 2.222 178.947 176.600 0.208 0.000 0.939 165 E CA 0.498 56.948 56.400 0.083 0.000 0.884 165 E CB -0.036 29.590 29.700 -0.122 0.000 0.850 165 E HN 0.534 nan 8.360 nan 0.000 0.481 166 A N 1.676 124.607 122.820 0.185 0.000 1.933 166 A HA -0.144 4.177 4.320 0.001 0.000 0.218 166 A C 2.143 179.904 177.584 0.295 0.000 1.175 166 A CA 0.799 53.023 52.037 0.312 0.000 0.628 166 A CB -0.553 18.620 19.000 0.288 0.000 0.814 166 A HN 0.291 nan 8.150 nan 0.000 0.444 167 I N 0.300 121.018 120.570 0.247 0.000 2.361 167 I HA -0.212 3.959 4.170 0.001 0.000 0.251 167 I C 2.147 178.435 176.117 0.284 0.000 1.133 167 I CA 2.036 63.521 61.300 0.307 0.000 1.413 167 I CB 0.071 38.176 38.000 0.176 0.000 1.073 167 I HN 0.510 nan 8.210 nan 0.000 0.424 168 T N -2.938 111.699 114.554 0.139 0.000 3.069 168 T HA 0.302 4.652 4.350 0.001 0.000 0.252 168 T C 1.343 176.043 174.700 -0.000 0.000 1.053 168 T CA 0.297 62.419 62.100 0.038 0.000 0.964 168 T CB 0.382 69.106 68.868 -0.239 0.000 1.005 168 T HN 0.517 nan 8.240 nan 0.000 0.532 169 G N 1.620 110.422 108.800 0.003 0.000 2.249 169 G HA2 -0.277 3.684 3.960 0.001 0.000 0.273 169 G HA3 -0.277 3.684 3.960 0.001 0.000 0.273 169 G C -0.116 174.523 174.900 -0.436 0.000 1.036 169 G CA 0.007 44.919 45.100 -0.313 0.000 0.824 169 G HN 0.630 nan 8.290 nan 0.000 0.504 170 F N 1.675 121.475 119.950 -0.250 0.000 2.659 170 F HA 0.554 5.082 4.527 0.001 0.000 0.360 170 F C 0.516 176.322 175.800 0.010 0.000 1.218 170 F CA -0.674 57.218 58.000 -0.180 0.000 1.317 170 F CB -0.566 38.346 39.000 -0.147 0.000 1.697 170 F HN 0.309 nan 8.300 nan 0.000 0.637 171 F N -1.075 118.750 119.950 -0.207 0.000 2.693 171 F HA 0.486 5.013 4.527 0.001 0.000 0.309 171 F C -0.938 174.744 175.800 -0.197 0.000 1.129 171 F CA -1.452 56.439 58.000 -0.181 0.000 0.948 171 F CB 0.336 39.287 39.000 -0.081 0.000 1.315 171 F HN -0.332 nan 8.300 nan 0.000 0.447 172 T N 1.877 116.476 114.554 0.076 0.000 2.794 172 T HA 0.183 4.534 4.350 0.001 0.000 0.296 172 T C -0.205 174.549 174.700 0.091 0.000 0.949 172 T CA -0.457 61.627 62.100 -0.026 0.000 1.101 172 T CB 0.516 69.347 68.868 -0.062 0.000 0.905 172 T HN 0.710 nan 8.240 nan 0.000 0.516 173 K N 3.189 123.551 120.400 -0.063 0.000 2.453 173 K HA -0.023 4.298 4.320 0.001 0.000 0.280 173 K C -0.329 176.169 176.600 -0.170 0.000 1.045 173 K CA 0.002 56.172 56.287 -0.195 0.000 1.059 173 K CB -0.084 32.216 32.500 -0.333 0.000 0.901 173 K HN 0.645 nan 8.250 nan 0.000 0.475 174 Y N 0.191 120.551 120.300 0.100 0.000 4.409 174 Y HA -0.284 4.266 4.550 0.001 0.000 0.228 174 Y C 0.748 176.667 175.900 0.031 0.000 1.108 174 Y CA 0.875 58.997 58.100 0.038 0.000 1.955 174 Y CB -2.128 36.337 38.460 0.007 0.000 1.615 174 Y HN 0.821 nan 8.280 nan 0.000 0.665 175 G N 0.397 109.283 108.800 0.142 0.000 3.157 175 G HA2 0.156 4.116 3.960 0.001 0.000 0.206 175 G HA3 0.156 4.116 3.960 0.001 0.000 0.206 175 G C 0.933 175.890 174.900 0.094 0.000 1.903 175 G CA 0.323 45.479 45.100 0.094 0.000 0.771 175 G HN 0.281 nan 8.290 nan 0.000 0.750 176 D N 0.660 121.104 120.400 0.074 0.000 2.371 176 D HA 0.030 4.671 4.640 0.001 0.000 0.221 176 D C 1.946 178.241 176.300 -0.008 0.000 0.986 176 D CA 0.929 54.960 54.000 0.050 0.000 0.899 176 D CB -0.440 40.390 40.800 0.050 0.000 0.902 176 D HN 0.387 nan 8.370 nan 0.000 0.530 177 G N 0.315 109.118 108.800 0.004 0.000 2.777 177 G HA2 0.136 4.097 3.960 0.001 0.000 0.211 177 G HA3 0.136 4.097 3.960 0.001 0.000 0.211 177 G C 1.003 175.865 174.900 -0.064 0.000 1.149 177 G CA 0.107 45.080 45.100 -0.213 0.000 0.785 177 G HN 0.397 nan 8.290 nan 0.000 0.536 178 G N 1.088 109.937 108.800 0.081 0.000 2.663 178 G HA2 0.473 4.434 3.960 0.001 0.000 0.320 178 G HA3 0.473 4.434 3.960 0.001 0.000 0.320 178 G C 0.093 175.125 174.900 0.221 0.000 0.937 178 G CA 0.399 45.594 45.100 0.158 0.000 1.332 178 G HN 0.415 nan 8.290 nan 0.000 0.461 179 T N -1.565 113.082 114.554 0.154 0.000 2.804 179 T HA 0.482 4.833 4.350 0.001 0.000 0.290 179 T C -0.084 174.697 174.700 0.136 0.000 1.099 179 T CA -0.714 61.483 62.100 0.161 0.000 1.011 179 T CB 2.408 71.293 68.868 0.030 0.000 1.291 179 T HN 0.030 nan 8.240 nan 0.000 0.523 180 D N -0.377 120.062 120.400 0.065 0.000 2.338 180 D HA 0.305 4.946 4.640 0.001 0.000 0.224 180 D C 0.342 176.588 176.300 -0.090 0.000 0.967 180 D CA 0.472 54.478 54.000 0.011 0.000 0.896 180 D CB 0.817 41.610 40.800 -0.011 0.000 1.028 180 D HN 0.533 nan 8.370 nan 0.000 0.493 181 I N 0.510 121.012 120.570 -0.112 0.000 2.607 181 I HA 0.244 4.415 4.170 0.001 0.000 0.290 181 I C -1.624 174.479 176.117 -0.023 0.000 1.129 181 I CA -0.606 60.616 61.300 -0.130 0.000 1.042 181 I CB 1.799 39.594 38.000 -0.341 0.000 1.242 181 I HN -0.273 nan 8.210 nan 0.000 0.421 182 N N 8.908 127.642 118.700 0.056 0.000 2.706 182 N HA 0.323 5.064 4.740 0.001 0.000 0.240 182 N C -2.070 173.554 175.510 0.190 0.000 1.039 182 N CA -1.330 51.770 53.050 0.082 0.000 0.888 182 N CB 1.184 39.681 38.487 0.016 0.000 1.128 182 N HN 0.494 nan 8.380 nan 0.000 0.512 183 P HA -0.063 nan 4.420 nan 0.000 0.233 183 P C 0.701 178.084 177.300 0.139 0.000 1.167 183 P CA 0.745 64.002 63.100 0.262 0.000 0.770 183 P CB 0.493 32.328 31.700 0.226 0.000 0.837 184 L N -2.593 118.708 121.223 0.130 0.000 2.554 184 L HA 0.161 4.502 4.340 0.001 0.000 0.225 184 L C 1.110 178.058 176.870 0.131 0.000 1.104 184 L CA -0.517 54.388 54.840 0.108 0.000 0.866 184 L CB -0.669 41.464 42.059 0.122 0.000 1.047 184 L HN -0.119 nan 8.230 nan 0.000 0.468 185 Y N 3.349 123.661 120.300 0.020 0.000 2.802 185 Y HA -0.115 4.436 4.550 0.001 0.000 0.333 185 Y C 1.394 177.288 175.900 -0.010 0.000 1.244 185 Y CA 0.928 59.032 58.100 0.008 0.000 1.558 185 Y CB 0.083 38.524 38.460 -0.032 0.000 1.233 185 Y HN 0.282 nan 8.280 nan 0.000 0.547 186 R N 1.350 121.608 120.500 -0.403 0.000 2.168 186 R HA -0.124 4.217 4.340 0.001 0.000 0.351 186 R C -1.469 174.736 176.300 -0.159 0.000 0.252 186 R CA 0.334 56.257 56.100 -0.295 0.000 1.429 186 R CB -1.902 28.314 30.300 -0.139 0.000 1.764 186 R HN 0.521 nan 8.270 nan 0.000 0.211 187 L N 4.066 125.232 121.223 -0.096 0.000 2.350 187 L HA 0.409 4.750 4.340 0.001 0.000 0.275 187 L C 0.762 177.591 176.870 -0.067 0.000 1.099 187 L CA -0.394 54.397 54.840 -0.081 0.000 0.808 187 L CB 1.018 43.022 42.059 -0.092 0.000 1.149 187 L HN 0.341 nan 8.230 nan 0.000 0.442 188 N N 0.959 119.611 118.700 -0.080 0.000 2.476 188 N HA 0.180 4.921 4.740 0.001 0.000 0.287 188 N C 0.420 175.821 175.510 -0.183 0.000 1.262 188 N CA -0.860 52.160 53.050 -0.050 0.000 0.980 188 N CB 1.269 39.753 38.487 -0.006 0.000 1.163 188 N HN 0.363 nan 8.380 nan 0.000 0.592 189 K N 0.327 120.628 120.400 -0.165 0.000 2.002 189 K HA -0.159 4.162 4.320 0.001 0.000 0.209 189 K C 2.308 178.759 176.600 -0.248 0.000 1.048 189 K CA 1.793 57.894 56.287 -0.310 0.000 0.930 189 K CB -0.322 31.969 32.500 -0.348 0.000 0.714 189 K HN 0.692 nan 8.250 nan 0.000 0.438 190 R N 0.123 120.534 120.500 -0.148 0.000 2.148 190 R HA -0.109 4.232 4.340 0.001 0.000 0.227 190 R C 2.041 178.254 176.300 -0.146 0.000 1.103 190 R CA 1.525 57.550 56.100 -0.125 0.000 0.983 190 R CB -0.498 29.762 30.300 -0.066 0.000 0.874 190 R HN 0.265 nan 8.270 nan 0.000 0.451 191 Q N 0.702 120.418 119.800 -0.141 0.000 2.167 191 Q HA -0.021 4.320 4.340 0.001 0.000 0.202 191 Q C 2.274 178.168 176.000 -0.176 0.000 0.970 191 Q CA 1.309 57.030 55.803 -0.136 0.000 0.855 191 Q CB -0.078 28.595 28.738 -0.110 0.000 0.911 191 Q HN 0.651 nan 8.270 nan 0.000 0.438 192 G N 1.483 110.146 108.800 -0.227 0.000 2.422 192 G HA2 -0.241 3.720 3.960 0.001 0.000 0.218 192 G HA3 -0.241 3.720 3.960 0.001 0.000 0.218 192 G C 1.273 175.997 174.900 -0.293 0.000 1.146 192 G CA 0.519 45.469 45.100 -0.250 0.000 0.769 192 G HN 0.202 nan 8.290 nan 0.000 0.547 193 K N 0.048 120.248 120.400 -0.334 0.000 2.097 193 K HA -0.065 4.256 4.320 0.001 0.000 0.205 193 K C 2.670 178.982 176.600 -0.479 0.000 1.050 193 K CA 1.105 57.072 56.287 -0.534 0.000 0.938 193 K CB -0.142 32.128 32.500 -0.384 0.000 0.718 193 K HN 0.351 nan 8.250 nan 0.000 0.442 194 Q N 0.499 120.135 119.800 -0.274 0.000 2.084 194 Q HA -0.152 4.189 4.340 0.001 0.000 0.202 194 Q C 2.009 177.905 176.000 -0.174 0.000 0.978 194 Q CA 1.181 56.871 55.803 -0.188 0.000 0.844 194 Q CB -0.079 28.584 28.738 -0.125 0.000 0.898 194 Q HN 0.132 nan 8.270 nan 0.000 0.426 195 L N -0.005 121.115 121.223 -0.172 0.000 2.093 195 L HA -0.171 4.169 4.340 0.001 0.000 0.208 195 L C 2.046 178.843 176.870 -0.123 0.000 1.085 195 L CA 1.453 56.221 54.840 -0.120 0.000 0.755 195 L CB -0.412 41.589 42.059 -0.098 0.000 0.904 195 L HN 0.215 nan 8.230 nan 0.000 0.435 196 L N -1.309 119.775 121.223 -0.232 0.000 2.093 196 L HA -0.180 4.161 4.340 0.001 0.000 0.208 196 L C 2.648 179.410 176.870 -0.180 0.000 1.085 196 L CA 1.062 55.764 54.840 -0.231 0.000 0.755 196 L CB -0.718 41.064 42.059 -0.462 0.000 0.904 196 L HN 0.272 nan 8.230 nan 0.000 0.435 197 A N 0.043 122.711 122.820 -0.253 0.000 1.902 197 A HA -0.160 4.161 4.320 0.001 0.000 0.217 197 A C 2.487 180.061 177.584 -0.017 0.000 1.181 197 A CA 1.648 53.640 52.037 -0.074 0.000 0.623 197 A CB -0.646 18.311 19.000 -0.072 0.000 0.818 197 A HN 0.395 nan 8.150 nan 0.000 0.443 198 A N -0.673 122.126 122.820 -0.035 0.000 2.067 198 A HA 0.104 4.425 4.320 0.001 0.000 0.219 198 A C 1.863 179.468 177.584 0.035 0.000 1.158 198 A CA 1.193 53.228 52.037 -0.003 0.000 0.661 198 A CB -0.429 18.560 19.000 -0.019 0.000 0.801 198 A HN 0.461 nan 8.150 nan 0.000 0.452 199 L N -1.601 119.662 121.223 0.067 0.000 2.592 199 L HA 0.272 4.613 4.340 0.001 0.000 0.227 199 L C 1.395 178.408 176.870 0.239 0.000 1.127 199 L CA 0.375 55.314 54.840 0.164 0.000 0.884 199 L CB -0.115 42.104 42.059 0.266 0.000 1.065 199 L HN 0.498 nan 8.230 nan 0.000 0.457 200 A N -0.701 122.197 122.820 0.130 0.000 2.872 200 A HA -0.270 4.051 4.320 0.001 0.000 0.273 200 A C 0.609 178.213 177.584 0.032 0.000 1.442 200 A CA 0.584 52.685 52.037 0.107 0.000 0.801 200 A CB -2.508 16.572 19.000 0.133 0.000 1.031 200 A HN 0.494 nan 8.150 nan 0.000 0.582 201 C N 0.479 119.688 119.300 -0.151 0.000 2.637 201 C HA 0.532 4.993 4.460 0.001 0.000 0.418 201 C C -1.567 173.232 174.990 -0.320 0.000 1.319 201 C CA -1.261 57.331 59.018 -0.710 0.000 1.949 201 C CB -0.406 26.913 27.740 -0.701 0.000 2.639 201 C HN 0.608 nan 8.230 nan 0.000 0.594 202 P HA 0.057 nan 4.420 nan 0.000 0.261 202 P C 0.501 177.576 177.300 -0.374 0.000 1.183 202 P CA 0.607 63.569 63.100 -0.231 0.000 0.761 202 P CB 0.351 31.944 31.700 -0.178 0.000 0.785 203 E N 2.395 122.409 120.200 -0.310 0.000 2.097 203 E HA -0.295 4.055 4.350 0.001 0.000 0.196 203 E C 1.672 177.880 176.600 -0.654 0.000 1.000 203 E CA 1.345 57.364 56.400 -0.635 0.000 0.804 203 E CB -0.389 29.124 29.700 -0.312 0.000 0.740 203 E HN 0.703 nan 8.360 nan 0.000 0.454 204 H N 0.465 119.317 119.070 -0.365 0.000 2.543 204 H HA -0.057 4.500 4.556 0.002 0.000 0.286 204 H C 1.791 176.983 175.328 -0.228 0.000 1.037 204 H CA 0.734 56.629 56.048 -0.256 0.000 1.250 204 H CB -0.364 29.308 29.762 -0.149 0.000 1.373 204 H HN 0.216 nan 8.280 nan 0.000 0.580 205 L N 0.258 121.064 121.223 -0.695 0.000 2.492 205 L HA -0.058 4.283 4.340 0.001 0.000 0.223 205 L C 1.204 177.977 176.870 -0.162 0.000 1.132 205 L CA 0.765 55.350 54.840 -0.426 0.000 0.850 205 L CB -0.100 41.706 42.059 -0.422 0.000 0.966 205 L HN 0.379 nan 8.230 nan 0.000 0.454 206 Y N -3.436 116.762 120.300 -0.170 0.000 2.729 206 Y HA 0.343 4.894 4.550 0.002 0.000 0.266 206 Y C 0.598 176.443 175.900 -0.091 0.000 1.064 206 Y CA -1.343 56.682 58.100 -0.125 0.000 1.251 206 Y CB -0.290 38.086 38.460 -0.140 0.000 1.379 206 Y HN -0.228 nan 8.280 nan 0.000 0.569 207 K N 3.915 124.127 120.400 -0.315 0.000 2.110 207 K HA 0.215 4.536 4.320 0.001 0.000 0.260 207 K C -0.311 176.258 176.600 -0.052 0.000 1.126 207 K CA 0.146 56.331 56.287 -0.170 0.000 1.005 207 K CB -0.516 31.835 32.500 -0.248 0.000 1.336 207 K HN 0.381 nan 8.250 nan 0.000 0.369 208 K N 0.994 121.397 120.400 0.004 0.000 5.248 208 K HA -0.220 4.101 4.320 0.001 0.000 0.573 208 K C -1.362 175.245 176.600 0.013 0.000 2.577 208 K CA 0.598 56.892 56.287 0.012 0.000 2.028 208 K CB -0.695 31.811 32.500 0.009 0.000 2.551 208 K HN 0.584 nan 8.250 nan 0.000 0.155 224 E N 1.216 121.233 120.200 -0.305 0.000 2.331 224 E HA -0.096 4.255 4.350 0.001 0.000 0.199 224 E C 1.773 178.288 176.600 -0.143 0.000 1.008 224 E CA 0.834 57.071 56.400 -0.272 0.000 0.843 224 E CB 0.294 29.892 29.700 -0.171 0.000 0.761 224 E HN 0.124 nan 8.360 nan 0.000 0.507 225 V N 0.909 120.775 119.914 -0.080 0.000 2.283 225 V HA -0.202 3.919 4.120 0.001 0.000 0.243 225 V C 2.254 178.350 176.094 0.003 0.000 1.039 225 V CA 1.855 64.144 62.300 -0.019 0.000 1.016 225 V CB -0.517 31.315 31.823 0.014 0.000 0.650 225 V HN 0.317 nan 8.190 nan 0.000 0.449 226 A N -0.457 122.371 122.820 0.013 0.000 2.014 226 A HA 0.003 4.324 4.320 0.001 0.000 0.218 226 A C 2.171 179.801 177.584 0.076 0.000 1.163 226 A CA 1.159 53.237 52.037 0.069 0.000 0.652 226 A CB -0.402 18.677 19.000 0.132 0.000 0.808 226 A HN 0.497 nan 8.150 nan 0.000 0.449 227 L N -1.496 119.665 121.223 -0.104 0.000 2.072 227 L HA 0.066 4.406 4.340 0.001 0.000 0.205 227 L C 2.027 178.989 176.870 0.153 0.000 1.079 227 L CA 1.022 55.759 54.840 -0.172 0.000 0.752 227 L CB -0.526 41.255 42.059 -0.463 0.000 0.906 227 L HN 0.571 nan 8.230 nan 0.000 0.436 228 G N 0.109 108.941 108.800 0.054 0.000 2.157 228 G HA2 -0.220 3.741 3.960 0.001 0.000 0.239 228 G HA3 -0.220 3.741 3.960 0.001 0.000 0.239 228 G C 0.135 175.052 174.900 0.027 0.000 0.982 228 G CA 0.101 45.248 45.100 0.077 0.000 0.650 228 G HN 0.376 nan 8.290 nan 0.000 0.527 229 V N -2.512 117.377 119.914 -0.041 0.000 3.147 229 V HA 0.944 5.065 4.120 0.001 0.000 0.306 229 V C 0.212 176.214 176.094 -0.155 0.000 1.209 229 V CA 0.039 62.296 62.300 -0.071 0.000 1.023 229 V CB 1.498 33.283 31.823 -0.063 0.000 1.059 229 V HN 1.271 nan 8.190 nan 0.000 0.435 230 T N -0.744 113.741 114.554 -0.114 0.000 2.881 230 T HA 0.499 4.850 4.350 0.001 0.000 0.278 230 T C 0.568 175.182 174.700 -0.143 0.000 0.982 230 T CA -0.053 61.972 62.100 -0.125 0.000 0.989 230 T CB 0.906 69.757 68.868 -0.029 0.000 1.058 230 T HN 0.615 nan 8.240 nan 0.000 0.529 231 Y N 0.313 120.578 120.300 -0.057 0.000 2.333 231 Y HA -0.040 4.511 4.550 0.001 0.000 0.290 231 Y C 2.363 178.250 175.900 -0.022 0.000 1.144 231 Y CA 1.349 59.420 58.100 -0.050 0.000 1.228 231 Y CB -0.401 38.030 38.460 -0.049 0.000 0.985 231 Y HN 0.675 nan 8.280 nan 0.000 0.542 232 D N -0.586 119.890 120.400 0.126 0.000 2.178 232 D HA -0.154 4.487 4.640 0.001 0.000 0.202 232 D C 1.660 177.999 176.300 0.065 0.000 0.974 232 D CA 0.851 54.900 54.000 0.081 0.000 0.841 232 D CB -0.189 40.644 40.800 0.055 0.000 0.953 232 D HN 0.362 nan 8.370 nan 0.000 0.478 233 N N 0.737 119.462 118.700 0.043 0.000 2.106 233 N HA -0.063 4.678 4.740 0.001 0.000 0.188 233 N C 2.154 177.706 175.510 0.071 0.000 1.029 233 N CA 0.449 53.525 53.050 0.043 0.000 0.848 233 N CB -0.187 38.304 38.487 0.007 0.000 1.007 233 N HN 0.283 nan 8.380 nan 0.000 0.423 234 I N 1.275 121.871 120.570 0.042 0.000 2.179 234 I HA -0.236 3.935 4.170 0.001 0.000 0.242 234 I C 1.577 177.777 176.117 0.139 0.000 1.088 234 I CA 1.147 62.487 61.300 0.067 0.000 1.357 234 I CB -0.231 37.786 38.000 0.028 0.000 1.051 234 I HN -0.023 nan 8.210 nan 0.000 0.409 235 D N 0.876 121.352 120.400 0.127 0.000 2.117 235 D HA -0.175 4.466 4.640 0.001 0.000 0.197 235 D C 1.792 178.141 176.300 0.081 0.000 0.987 235 D CA 1.256 55.313 54.000 0.096 0.000 0.829 235 D CB -0.380 40.460 40.800 0.066 0.000 0.961 235 D HN 0.266 nan 8.370 nan 0.000 0.460 236 D N -0.487 119.964 120.400 0.084 0.000 2.117 236 D HA -0.174 4.467 4.640 0.001 0.000 0.197 236 D C 1.916 178.263 176.300 0.078 0.000 0.987 236 D CA 0.653 54.691 54.000 0.064 0.000 0.829 236 D CB -0.497 40.340 40.800 0.062 0.000 0.961 236 D HN 0.297 nan 8.370 nan 0.000 0.460 237 Y N 1.154 121.454 120.300 -0.001 0.000 2.128 237 Y HA -0.151 4.399 4.550 0.001 0.000 0.284 237 Y C 2.172 178.061 175.900 -0.019 0.000 1.154 237 Y CA 1.350 59.445 58.100 -0.008 0.000 1.149 237 Y CB -0.291 38.167 38.460 -0.003 0.000 0.976 237 Y HN -0.079 nan 8.280 nan 0.000 0.505 238 L N -0.019 121.300 121.223 0.159 0.000 2.275 238 L HA -0.169 4.172 4.340 0.001 0.000 0.215 238 L C 1.687 178.536 176.870 -0.036 0.000 1.119 238 L CA 1.306 56.181 54.840 0.058 0.000 0.790 238 L CB -0.350 41.761 42.059 0.086 0.000 0.919 238 L HN 0.276 nan 8.230 nan 0.000 0.443 239 E N -0.280 119.899 120.200 -0.034 0.000 2.476 239 E HA 0.065 4.415 4.350 0.001 0.000 0.191 239 E C 1.255 177.806 176.600 -0.081 0.000 1.064 239 E CA 0.415 56.786 56.400 -0.049 0.000 0.866 239 E CB 0.251 29.934 29.700 -0.027 0.000 0.952 239 E HN 0.481 nan 8.360 nan 0.000 0.492 240 G N 2.185 110.901 108.800 -0.139 0.000 2.143 240 G HA2 -0.318 3.643 3.960 0.001 0.000 0.248 240 G HA3 -0.318 3.643 3.960 0.001 0.000 0.248 240 G C 0.086 174.907 174.900 -0.132 0.000 0.991 240 G CA 0.224 45.222 45.100 -0.170 0.000 0.689 240 G HN 0.167 nan 8.290 nan 0.000 0.522 241 K N -0.234 120.106 120.400 -0.100 0.000 2.138 241 K HA 0.328 4.649 4.320 0.001 0.000 0.251 241 K C 0.256 176.825 176.600 -0.052 0.000 1.015 241 K CA -0.634 55.620 56.287 -0.056 0.000 0.917 241 K CB 0.425 32.913 32.500 -0.021 0.000 1.021 241 K HN 0.128 nan 8.250 nan 0.000 0.485 242 N N 1.733 120.417 118.700 -0.026 0.000 2.415 242 N HA 0.097 4.838 4.740 0.001 0.000 0.246 242 N C -0.990 174.531 175.510 0.019 0.000 1.078 242 N CA -0.435 52.609 53.050 -0.009 0.000 0.942 242 N CB 0.348 38.829 38.487 -0.009 0.000 1.140 242 N HN 0.405 nan 8.380 nan 0.000 0.501 243 V N 1.978 121.921 119.914 0.047 0.000 2.994 243 V HA 0.781 4.902 4.120 0.001 0.000 0.318 243 V C -2.236 173.894 176.094 0.060 0.000 1.085 243 V CA -2.309 60.031 62.300 0.067 0.000 0.998 243 V CB 0.838 32.731 31.823 0.117 0.000 1.063 243 V HN 0.439 nan 8.190 nan 0.000 0.447 244 P HA 0.124 nan 4.420 nan 0.000 0.264 244 P C 0.583 177.911 177.300 0.047 0.000 1.183 244 P CA 0.056 63.179 63.100 0.038 0.000 0.763 244 P CB 0.413 32.131 31.700 0.029 0.000 0.807 245 Q N 1.751 121.574 119.800 0.039 0.000 2.152 245 Q HA -0.249 4.092 4.340 0.001 0.000 0.206 245 Q C 1.721 177.742 176.000 0.035 0.000 0.985 245 Q CA 1.586 57.414 55.803 0.041 0.000 0.863 245 Q CB -0.406 28.350 28.738 0.030 0.000 0.904 245 Q HN 0.564 nan 8.270 nan 0.000 0.422 246 Q N 0.428 120.242 119.800 0.024 0.000 2.124 246 Q HA -0.093 4.248 4.340 0.001 0.000 0.202 246 Q C 2.084 178.093 176.000 0.016 0.000 0.977 246 Q CA 0.971 56.783 55.803 0.015 0.000 0.850 246 Q CB 0.098 28.842 28.738 0.010 0.000 0.901 246 Q HN 0.258 nan 8.270 nan 0.000 0.429 247 V N 0.920 120.849 119.914 0.025 0.000 2.358 247 V HA -0.214 3.906 4.120 0.001 0.000 0.246 247 V C 2.503 178.601 176.094 0.007 0.000 1.047 247 V CA 1.635 63.947 62.300 0.021 0.000 1.035 247 V CB -1.133 30.710 31.823 0.033 0.000 0.658 247 V HN 0.389 nan 8.190 nan 0.000 0.452 248 A N -0.045 122.804 122.820 0.049 0.000 1.902 248 A HA -0.228 4.093 4.320 0.001 0.000 0.217 248 A C 2.388 179.971 177.584 -0.001 0.000 1.181 248 A CA 1.770 53.847 52.037 0.068 0.000 0.623 248 A CB -0.510 18.610 19.000 0.200 0.000 0.818 248 A HN 0.474 nan 8.150 nan 0.000 0.443 249 R N -1.033 119.478 120.500 0.017 0.000 2.096 249 R HA -0.088 4.253 4.340 0.001 0.000 0.235 249 R C 2.221 178.507 176.300 -0.023 0.000 1.127 249 R CA 1.743 57.845 56.100 0.003 0.000 0.968 249 R CB -0.662 29.639 30.300 0.002 0.000 0.861 249 R HN 0.555 nan 8.270 nan 0.000 0.440 250 T N 1.374 115.916 114.554 -0.019 0.000 2.737 250 T HA -0.067 4.284 4.350 0.001 0.000 0.265 250 T C 1.927 176.671 174.700 0.073 0.000 1.038 250 T CA 1.068 63.165 62.100 -0.005 0.000 1.144 250 T CB -0.102 68.793 68.868 0.046 0.000 0.866 250 T HN 0.141 nan 8.240 nan 0.000 0.434 251 I N 0.941 121.515 120.570 0.007 0.000 2.179 251 I HA -0.166 4.005 4.170 0.001 0.000 0.242 251 I C 2.599 178.718 176.117 0.004 0.000 1.088 251 I CA 1.446 62.721 61.300 -0.042 0.000 1.357 251 I CB -0.370 37.352 38.000 -0.463 0.000 1.051 251 I HN 0.307 nan 8.210 nan 0.000 0.409 252 E N 0.472 120.635 120.200 -0.061 0.000 2.153 252 E HA -0.245 4.105 4.350 0.001 0.000 0.194 252 E C 1.800 178.473 176.600 0.122 0.000 0.988 252 E CA 1.242 57.674 56.400 0.054 0.000 0.811 252 E CB -0.166 29.566 29.700 0.052 0.000 0.746 252 E HN 0.395 nan 8.360 nan 0.000 0.466 253 N N 0.042 118.760 118.700 0.031 0.000 2.106 253 N HA -0.171 4.570 4.740 0.001 0.000 0.188 253 N C 1.283 176.780 175.510 -0.022 0.000 1.029 253 N CA 1.254 54.273 53.050 -0.052 0.000 0.848 253 N CB -0.160 38.204 38.487 -0.206 0.000 1.007 253 N HN 0.207 nan 8.380 nan 0.000 0.423 254 W N -0.441 120.879 121.300 0.034 0.000 2.358 254 W HA -0.150 4.511 4.660 0.001 0.000 0.303 254 W C 2.038 178.597 176.519 0.067 0.000 1.208 254 W CA 0.970 58.336 57.345 0.035 0.000 1.274 254 W CB -0.613 28.857 29.460 0.017 0.000 1.138 254 W HN 0.151 nan 8.180 nan 0.000 0.515 255 Y N 0.684 121.119 120.300 0.224 0.000 2.097 255 Y HA -0.282 4.269 4.550 0.001 0.000 0.282 255 Y C 2.222 178.204 175.900 0.136 0.000 1.152 255 Y CA 2.021 60.210 58.100 0.149 0.000 1.136 255 Y CB -0.812 37.714 38.460 0.111 0.000 0.975 255 Y HN -0.173 nan 8.280 nan 0.000 0.498 256 L N 0.341 121.673 121.223 0.182 0.000 2.046 256 L HA -0.240 4.101 4.340 0.001 0.000 0.208 256 L C 2.585 179.501 176.870 0.076 0.000 1.077 256 L CA 1.930 56.832 54.840 0.104 0.000 0.747 256 L CB -0.626 41.524 42.059 0.152 0.000 0.896 256 L HN 0.177 nan 8.230 nan 0.000 0.432 257 K N 0.233 120.682 120.400 0.082 0.000 2.211 257 K HA -0.145 4.176 4.320 0.001 0.000 0.203 257 K C 1.502 178.197 176.600 0.158 0.000 1.050 257 K CA 1.706 58.052 56.287 0.097 0.000 0.945 257 K CB 0.049 32.572 32.500 0.040 0.000 0.732 257 K HN 0.403 nan 8.250 nan 0.000 0.451 258 T N -2.349 112.246 114.554 0.068 0.000 3.176 258 T HA 0.113 4.464 4.350 0.001 0.000 0.263 258 T C 1.005 175.567 174.700 -0.231 0.000 1.021 258 T CA -0.246 61.798 62.100 -0.092 0.000 0.905 258 T CB 0.624 69.411 68.868 -0.135 0.000 1.057 258 T HN 0.108 nan 8.240 nan 0.000 0.558 259 E N 2.765 122.905 120.200 -0.100 0.000 2.160 259 E HA -0.252 4.099 4.350 0.001 0.000 0.195 259 E C 2.011 178.560 176.600 -0.085 0.000 0.991 259 E CA 1.596 57.908 56.400 -0.147 0.000 0.810 259 E CB -0.508 29.188 29.700 -0.007 0.000 0.742 259 E HN 0.861 nan 8.360 nan 0.000 0.466 260 H N -0.165 118.951 119.070 0.078 0.000 2.489 260 H HA -0.001 4.556 4.556 0.001 0.000 0.293 260 H C 1.288 176.618 175.328 0.002 0.000 1.066 260 H CA 1.296 57.404 56.048 0.100 0.000 1.305 260 H CB -0.065 29.764 29.762 0.112 0.000 1.386 260 H HN 0.148 nan 8.280 nan 0.000 0.551 261 K N 0.701 120.747 120.400 -0.590 0.000 2.365 261 K HA 0.077 4.398 4.320 0.001 0.000 0.197 261 K C 1.594 178.190 176.600 -0.007 0.000 1.042 261 K CA 0.285 56.355 56.287 -0.361 0.000 0.987 261 K CB 0.344 32.490 32.500 -0.590 0.000 0.779 261 K HN 0.292 nan 8.250 nan 0.000 0.484 262 R N 0.507 120.979 120.500 -0.047 0.000 2.468 262 R HA 0.182 4.523 4.340 0.001 0.000 0.280 262 R C 0.014 176.283 176.300 -0.052 0.000 0.963 262 R CA -0.020 56.086 56.100 0.010 0.000 1.083 262 R CB 0.561 30.871 30.300 0.016 0.000 1.200 262 R HN -0.035 nan 8.270 nan 0.000 0.541 263 R N 0.090 120.552 120.500 -0.063 0.000 2.836 263 R HA 0.400 4.741 4.340 0.001 0.000 0.269 263 R C -2.659 173.664 176.300 0.037 0.000 1.010 263 R CA -1.921 54.141 56.100 -0.064 0.000 0.930 263 R CB 1.310 31.482 30.300 -0.213 0.000 1.218 263 R HN -0.117 nan 8.270 nan 0.000 0.473 264 P HA 0.178 nan 4.420 nan 0.000 0.273 264 P C -2.471 174.925 177.300 0.160 0.000 1.250 264 P CA -1.124 62.047 63.100 0.119 0.000 0.793 264 P CB -0.074 31.686 31.700 0.100 0.000 1.011 265 P HA 0.008 nan 4.420 nan 0.000 0.264 265 P C -0.334 177.065 177.300 0.165 0.000 1.179 265 P CA 0.580 63.780 63.100 0.166 0.000 0.763 265 P CB 0.055 31.832 31.700 0.128 0.000 0.806 266 I N 1.931 122.592 120.570 0.151 0.000 2.556 266 I HA 0.134 4.305 4.170 0.001 0.000 0.284 266 I C 1.273 177.443 176.117 0.088 0.000 1.114 266 I CA 0.409 61.800 61.300 0.152 0.000 1.418 266 I CB 0.351 38.356 38.000 0.009 0.000 1.394 266 I HN 0.419 nan 8.210 nan 0.000 0.552 267 T N 1.597 116.237 114.554 0.143 0.000 2.888 267 T HA 0.322 4.673 4.350 0.001 0.000 0.288 267 T C 0.992 175.708 174.700 0.027 0.000 1.063 267 T CA -0.496 61.644 62.100 0.068 0.000 1.010 267 T CB 1.577 70.523 68.868 0.131 0.000 1.214 267 T HN 0.388 nan 8.240 nan 0.000 0.533 268 V N -1.302 118.502 119.914 -0.185 0.000 2.867 268 V HA 0.065 4.186 4.120 0.001 0.000 0.260 268 V C 1.650 177.612 176.094 -0.219 0.000 1.099 268 V CA 1.139 63.296 62.300 -0.240 0.000 1.122 268 V CB -1.626 29.941 31.823 -0.426 0.000 0.708 268 V HN 0.738 nan 8.190 nan 0.000 0.490 269 F N 0.305 120.335 119.950 0.135 0.000 2.743 269 F HA 0.325 4.852 4.527 0.001 0.000 0.297 269 F C 1.158 177.047 175.800 0.148 0.000 1.131 269 F CA -0.790 57.280 58.000 0.118 0.000 1.426 269 F CB -0.423 38.636 39.000 0.098 0.000 1.116 269 F HN 0.181 nan 8.300 nan 0.000 0.583 270 D N 0.988 121.604 120.400 0.359 0.000 2.341 270 D HA 0.075 4.716 4.640 0.001 0.000 0.245 270 D C 0.660 177.071 176.300 0.185 0.000 1.106 270 D CA 0.402 54.633 54.000 0.384 0.000 0.905 270 D CB 1.169 42.305 40.800 0.561 0.000 1.202 270 D HN 0.263 nan 8.370 nan 0.000 0.426 271 D N 0.278 120.709 120.400 0.051 0.000 2.516 271 D HA -0.085 4.556 4.640 0.001 0.000 0.241 271 D C 1.394 177.501 176.300 -0.321 0.000 1.246 271 D CA -0.237 53.574 54.000 -0.315 0.000 0.808 271 D CB -0.641 40.063 40.800 -0.159 0.000 1.147 271 D HN 0.384 nan 8.370 nan 0.000 0.527 272 F N 1.160 121.077 119.950 -0.056 0.000 2.216 272 F HA 0.029 4.557 4.527 0.001 0.000 0.300 272 F C 2.041 177.862 175.800 0.035 0.000 1.085 272 F CA 0.494 58.507 58.000 0.021 0.000 1.326 272 F CB -1.103 37.966 39.000 0.116 0.000 1.027 272 F HN 0.051 nan 8.300 nan 0.000 0.497 273 W N 1.589 122.334 121.300 -0.925 0.000 2.937 273 W HA 0.170 4.831 4.660 0.001 0.000 0.245 273 W C 0.740 177.107 176.519 -0.253 0.000 1.306 273 W CA 0.267 57.248 57.345 -0.606 0.000 1.470 273 W CB -1.015 27.980 29.460 -0.776 0.000 1.132 273 W HN 0.174 nan 8.180 nan 0.000 0.675 274 K N 0.705 120.669 120.400 -0.726 0.000 2.404 274 K HA 0.044 4.365 4.320 0.001 0.000 0.194 274 K C 0.362 176.813 176.600 -0.249 0.000 1.023 274 K CA 0.410 56.335 56.287 -0.603 0.000 1.094 274 K CB 0.241 32.263 32.500 -0.796 0.000 0.841 274 K HN -0.137 nan 8.250 nan 0.000 0.523 275 K N 0.000 120.317 120.400 -0.138 0.000 2.780 275 K HA 0.000 4.321 4.320 0.001 0.000 0.191 275 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 275 K CB 0.000 32.501 32.500 0.002 0.000 1.064 275 K HN 0.000 nan 8.250 nan 0.000 0.543