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 3a1z_1_C DATA FIRST_RESID 5 DATA SEQUENCE LLKPcKLGDM QcLSSATEQF LEKTSKGIPQ YDIWPIDPLV VTSLDVIAPS DATA SEQUENCE DAGIVIRFKN LNITGLKNQQ ISDFQMDTKA KTVLLKTKAD LHIVGDIVIE DATA SEQUENCE LTEQSKSFTG LYTADTNVIG AVRYGYNLKN DDNGVQHFEV QPETFTcESI DATA SEQUENCE GEPKITLSSD LSSALEKDSG NXXXXXXXEP LKTLRQAAIc KIAEACYISV DATA SEQUENCE VHNIRASAKI LPASSFFEN 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.904 176.870 0.057 0.000 1.165 5 L CA 0.000 54.868 54.840 0.047 0.000 0.813 5 L CB 0.000 42.036 42.059 -0.037 0.000 0.961 6 L N 0.504 121.669 121.223 -0.097 0.000 2.301 6 L HA 0.526 4.866 4.340 -0.000 0.000 0.264 6 L C -0.730 176.060 176.870 -0.134 0.000 1.016 6 L CA -0.259 54.508 54.840 -0.120 0.000 0.821 6 L CB 1.797 43.693 42.059 -0.273 0.000 1.346 6 L HN 0.208 nan 8.230 nan 0.000 0.429 7 K N 0.692 121.034 120.400 -0.096 0.000 2.138 7 K HA 0.703 5.023 4.320 -0.000 0.000 0.263 7 K C -2.724 173.804 176.600 -0.119 0.000 0.965 7 K CA -1.692 54.540 56.287 -0.091 0.000 0.868 7 K CB 1.017 33.487 32.500 -0.049 0.000 1.083 7 K HN 0.136 nan 8.250 nan 0.000 0.443 8 P HA 0.262 nan 4.420 nan 0.000 0.284 8 P C -0.912 176.362 177.300 -0.044 0.000 1.253 8 P CA -0.655 62.384 63.100 -0.102 0.000 0.800 8 P CB 0.987 32.644 31.700 -0.071 0.000 0.961 9 c N 2.091 120.678 118.600 -0.022 0.000 2.771 9 c HA 0.482 5.052 4.570 -0.000 0.000 0.333 9 c C -0.037 174.195 174.090 0.236 0.000 1.267 9 c CA -0.739 55.630 56.329 0.068 0.000 1.721 9 c CB 1.757 44.289 42.510 0.037 0.000 2.222 9 c HN 0.425 nan 8.230 nan 0.000 0.485 10 K N 1.913 122.417 120.400 0.174 0.000 2.297 10 K HA 0.278 4.598 4.320 -0.000 0.000 0.286 10 K C -0.256 176.454 176.600 0.184 0.000 1.053 10 K CA -0.061 56.324 56.287 0.163 0.000 0.940 10 K CB 0.680 33.224 32.500 0.074 0.000 1.019 10 K HN 0.715 nan 8.250 nan 0.000 0.475 11 L N 1.792 123.058 121.223 0.072 0.000 2.615 11 L HA -0.101 4.239 4.340 -0.000 0.000 0.284 11 L C 1.157 178.001 176.870 -0.042 0.000 1.237 11 L CA 1.682 56.407 54.840 -0.191 0.000 0.905 11 L CB -0.000 41.766 42.059 -0.487 0.000 1.149 11 L HN 1.004 nan 8.230 nan 0.000 0.499 12 G N 2.681 111.485 108.800 0.007 0.000 2.299 12 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.237 12 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.237 12 G C 0.298 175.226 174.900 0.047 0.000 1.027 12 G CA 0.235 45.351 45.100 0.027 0.000 0.619 12 G HN 0.831 nan 8.290 nan 0.000 0.513 13 D N 1.687 122.121 120.400 0.057 0.000 2.441 13 D HA 0.342 4.982 4.640 -0.000 0.000 0.243 13 D C 1.957 178.262 176.300 0.010 0.000 1.257 13 D CA -0.311 53.710 54.000 0.035 0.000 1.027 13 D CB -0.089 40.731 40.800 0.034 0.000 1.084 13 D HN 0.139 nan 8.370 nan 0.000 0.514 14 M N 2.053 121.669 119.600 0.026 0.000 2.229 14 M HA -0.136 4.343 4.480 -0.000 0.000 0.264 14 M C 1.709 178.002 176.300 -0.011 0.000 1.063 14 M CA 1.065 56.387 55.300 0.036 0.000 1.114 14 M CB -0.832 31.835 32.600 0.110 0.000 1.387 14 M HN 0.386 nan 8.290 nan 0.000 0.420 15 Q N -0.286 119.514 119.800 -0.001 0.000 2.245 15 Q HA -0.081 4.259 4.340 -0.000 0.000 0.201 15 Q C 2.249 178.223 176.000 -0.044 0.000 0.955 15 Q CA 1.426 57.227 55.803 -0.005 0.000 0.870 15 Q CB -0.844 27.900 28.738 0.010 0.000 0.945 15 Q HN 0.541 nan 8.270 nan 0.000 0.461 16 c N -0.540 118.024 118.600 -0.059 0.000 2.453 16 c HA -0.062 4.508 4.570 -0.000 0.000 0.277 16 c C 2.276 176.267 174.090 -0.164 0.000 1.262 16 c CA 0.617 56.900 56.329 -0.076 0.000 1.718 16 c CB -1.181 41.302 42.510 -0.046 0.000 2.031 16 c HN 0.582 nan 8.230 nan 0.000 0.480 17 L N 1.437 122.482 121.223 -0.297 0.000 1.997 17 L HA -0.151 4.189 4.340 -0.000 0.000 0.216 17 L C 2.829 179.357 176.870 -0.572 0.000 1.074 17 L CA 2.428 56.891 54.840 -0.629 0.000 0.763 17 L CB -1.483 39.840 42.059 -1.227 0.000 0.890 17 L HN 0.345 nan 8.230 nan 0.000 0.434 18 S N -1.399 114.083 115.700 -0.364 0.000 2.370 18 S HA -0.211 4.259 4.470 -0.000 0.000 0.226 18 S C 2.221 176.816 174.600 -0.007 0.000 1.033 18 S CA 1.543 59.718 58.200 -0.042 0.000 1.011 18 S CB -0.372 62.879 63.200 0.085 0.000 0.852 18 S HN 0.449 nan 8.310 nan 0.000 0.457 19 S N 0.755 116.434 115.700 -0.034 0.000 2.383 19 S HA 0.005 4.475 4.470 -0.000 0.000 0.227 19 S C 2.006 176.610 174.600 0.006 0.000 1.026 19 S CA 1.012 59.212 58.200 -0.000 0.000 0.981 19 S CB -0.331 62.863 63.200 -0.009 0.000 0.818 19 S HN 0.547 nan 8.310 nan 0.000 0.472 20 A N 0.502 123.302 122.820 -0.034 0.000 1.872 20 A HA -0.007 4.313 4.320 -0.000 0.000 0.214 20 A C 2.307 179.930 177.584 0.066 0.000 1.187 20 A CA 1.964 53.996 52.037 -0.009 0.000 0.614 20 A CB -1.486 17.473 19.000 -0.069 0.000 0.826 20 A HN 0.521 nan 8.150 nan 0.000 0.442 21 T N -0.154 114.427 114.554 0.045 0.000 2.635 21 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 21 T C 1.853 176.690 174.700 0.230 0.000 1.040 21 T CA 1.799 63.999 62.100 0.166 0.000 1.156 21 T CB -0.323 68.664 68.868 0.198 0.000 0.863 21 T HN 0.684 nan 8.240 nan 0.000 0.430 22 E N 0.717 121.012 120.200 0.157 0.000 2.058 22 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 22 E C 2.352 179.022 176.600 0.118 0.000 0.997 22 E CA 1.289 57.771 56.400 0.136 0.000 0.801 22 E CB -0.067 29.695 29.700 0.104 0.000 0.746 22 E HN 0.562 nan 8.360 nan 0.000 0.450 23 Q N -0.567 119.299 119.800 0.110 0.000 2.119 23 Q HA -0.155 4.185 4.340 -0.000 0.000 0.201 23 Q C 1.965 178.035 176.000 0.116 0.000 0.972 23 Q CA 1.494 57.350 55.803 0.089 0.000 0.847 23 Q CB -0.236 28.544 28.738 0.070 0.000 0.903 23 Q HN 0.352 nan 8.270 nan 0.000 0.433 24 F N 1.001 120.965 119.950 0.024 0.000 2.134 24 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 24 F C 1.528 177.353 175.800 0.042 0.000 1.097 24 F CA 1.241 59.257 58.000 0.028 0.000 1.264 24 F CB -0.094 38.925 39.000 0.031 0.000 1.001 24 F HN -0.044 nan 8.300 nan 0.000 0.479 25 L N 0.054 121.230 121.223 -0.079 0.000 2.056 25 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 25 L C 2.512 179.297 176.870 -0.142 0.000 1.078 25 L CA 1.842 56.580 54.840 -0.171 0.000 0.749 25 L CB -0.963 41.124 42.059 0.046 0.000 0.901 25 L HN 0.218 nan 8.230 nan 0.000 0.433 26 E N 0.641 120.807 120.200 -0.056 0.000 2.017 26 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 26 E C 2.243 178.803 176.600 -0.066 0.000 0.997 26 E CA 1.333 57.712 56.400 -0.035 0.000 0.804 26 E CB 0.131 29.832 29.700 0.002 0.000 0.757 26 E HN 0.286 nan 8.360 nan 0.000 0.448 27 K N -0.564 119.790 120.400 -0.077 0.000 2.009 27 K HA -0.118 4.202 4.320 -0.000 0.000 0.210 27 K C 1.996 178.529 176.600 -0.112 0.000 1.049 27 K CA 1.833 58.077 56.287 -0.072 0.000 0.929 27 K CB -0.216 32.257 32.500 -0.045 0.000 0.714 27 K HN 0.290 nan 8.250 nan 0.000 0.440 28 T N -1.261 113.148 114.554 -0.241 0.000 3.272 28 T HA 0.025 4.375 4.350 -0.000 0.000 0.250 28 T C 1.391 176.001 174.700 -0.150 0.000 1.082 28 T CA 0.442 62.412 62.100 -0.216 0.000 0.968 28 T CB 0.079 68.725 68.868 -0.370 0.000 1.015 28 T HN 0.103 nan 8.240 nan 0.000 0.563 29 S N 1.156 116.785 115.700 -0.118 0.000 2.595 29 S HA 0.023 4.492 4.470 -0.000 0.000 0.235 29 S C 1.555 176.138 174.600 -0.028 0.000 0.974 29 S CA 0.019 58.176 58.200 -0.072 0.000 0.942 29 S CB -0.336 62.829 63.200 -0.057 0.000 0.766 29 S HN 0.551 nan 8.310 nan 0.000 0.536 30 K N 0.763 121.150 120.400 -0.021 0.000 2.355 30 K HA 0.339 4.659 4.320 -0.000 0.000 0.198 30 K C 0.835 177.445 176.600 0.017 0.000 1.039 30 K CA 0.432 56.716 56.287 -0.004 0.000 1.075 30 K CB 0.603 33.098 32.500 -0.009 0.000 0.870 30 K HN 0.508 nan 8.250 nan 0.000 0.540 31 G N 1.967 110.782 108.800 0.024 0.000 2.712 31 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.686 31 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.686 31 G C -0.829 174.110 174.900 0.066 0.000 1.181 31 G CA -1.005 44.139 45.100 0.073 0.000 0.762 31 G HN 0.142 nan 8.290 nan 0.000 0.641 32 I N 3.443 124.076 120.570 0.105 0.000 2.464 32 I HA 0.269 4.439 4.170 -0.000 0.000 0.277 32 I C -1.471 174.682 176.117 0.059 0.000 1.040 32 I CA -2.253 59.086 61.300 0.065 0.000 1.153 32 I CB 2.315 40.392 38.000 0.128 0.000 1.274 32 I HN 0.264 nan 8.210 nan 0.000 0.469 33 P HA -0.216 nan 4.420 nan 0.000 0.216 33 P C 1.097 178.406 177.300 0.015 0.000 1.150 33 P CA 1.466 64.596 63.100 0.051 0.000 0.843 33 P CB 0.094 31.805 31.700 0.017 0.000 0.787 34 Q N -2.886 116.842 119.800 -0.120 0.000 2.488 34 Q HA -0.093 4.247 4.340 -0.000 0.000 0.211 34 Q C 0.500 176.424 176.000 -0.127 0.000 0.967 34 Q CA 0.996 56.693 55.803 -0.177 0.000 0.926 34 Q CB -0.444 28.104 28.738 -0.317 0.000 0.992 34 Q HN 0.327 nan 8.270 nan 0.000 0.506 35 Y N 0.446 120.793 120.300 0.079 0.000 2.612 35 Y HA 0.180 4.730 4.550 -0.000 0.000 0.250 35 Y C -0.278 175.677 175.900 0.092 0.000 1.175 35 Y CA -1.351 56.795 58.100 0.077 0.000 1.205 35 Y CB 0.312 38.823 38.460 0.086 0.000 1.201 35 Y HN 0.104 nan 8.280 nan 0.000 0.532 36 D N 1.166 121.722 120.400 0.260 0.000 2.697 36 D HA -0.232 4.407 4.640 -0.000 0.000 0.235 36 D C -0.698 175.762 176.300 0.267 0.000 1.167 36 D CA 0.606 54.777 54.000 0.284 0.000 0.656 36 D CB -1.138 39.798 40.800 0.227 0.000 1.025 36 D HN 0.369 nan 8.370 nan 0.000 0.419 37 I N 1.227 121.969 120.570 0.288 0.000 2.339 37 I HA 0.316 4.486 4.170 -0.000 0.000 0.290 37 I C 0.484 176.795 176.117 0.323 0.000 0.994 37 I CA -0.898 60.547 61.300 0.241 0.000 1.191 37 I CB 0.791 38.921 38.000 0.217 0.000 1.343 37 I HN -0.004 nan 8.210 nan 0.000 0.458 38 W N 7.234 128.624 121.300 0.151 0.000 2.283 38 W HA 0.358 5.018 4.660 -0.000 0.000 0.341 38 W C -2.264 174.253 176.519 -0.005 0.000 1.206 38 W CA -2.881 54.482 57.345 0.030 0.000 1.294 38 W CB -0.406 29.015 29.460 -0.064 0.000 1.154 38 W HN 0.157 nan 8.180 nan 0.000 0.613 39 P HA 0.052 nan 4.420 nan 0.000 0.271 39 P C 0.721 178.068 177.300 0.079 0.000 1.233 39 P CA 0.492 63.641 63.100 0.081 0.000 0.764 39 P CB 0.216 31.926 31.700 0.016 0.000 0.825 40 I N -0.912 119.685 120.570 0.045 0.000 4.154 40 I HA 0.475 4.645 4.170 -0.000 0.000 0.334 40 I C -0.293 175.812 176.117 -0.019 0.000 1.371 40 I CA 0.268 61.578 61.300 0.017 0.000 1.110 40 I CB 0.554 38.560 38.000 0.011 0.000 1.085 40 I HN 0.049 nan 8.210 nan 0.000 0.398 41 D N 3.166 123.557 120.400 -0.015 0.000 2.333 41 D HA 0.280 4.920 4.640 -0.000 0.000 0.225 41 D C -2.935 173.356 176.300 -0.015 0.000 1.345 41 D CA -0.827 53.161 54.000 -0.019 0.000 0.971 41 D CB 2.547 43.335 40.800 -0.020 0.000 1.451 41 D HN -0.005 nan 8.370 nan 0.000 0.561 42 P HA 0.246 nan 4.420 nan 0.000 0.275 42 P C -0.403 176.880 177.300 -0.029 0.000 1.227 42 P CA -0.735 62.355 63.100 -0.018 0.000 0.781 42 P CB 1.173 32.865 31.700 -0.012 0.000 0.906 43 L N 4.537 125.738 121.223 -0.038 0.000 2.275 43 L HA 0.339 4.679 4.340 -0.000 0.000 0.288 43 L C -0.766 176.063 176.870 -0.069 0.000 1.046 43 L CA -0.486 54.322 54.840 -0.053 0.000 0.805 43 L CB 1.202 43.225 42.059 -0.061 0.000 1.193 43 L HN 0.078 nan 8.230 nan 0.000 0.426 44 V N 6.025 125.885 119.914 -0.091 0.000 2.427 44 V HA 0.487 4.607 4.120 -0.000 0.000 0.286 44 V C -0.391 175.634 176.094 -0.116 0.000 1.034 44 V CA -0.604 61.641 62.300 -0.093 0.000 0.893 44 V CB 1.735 33.502 31.823 -0.094 0.000 0.982 44 V HN 0.538 nan 8.190 nan 0.000 0.452 45 V N 4.455 124.314 119.914 -0.092 0.000 2.376 45 V HA 0.228 4.348 4.120 -0.000 0.000 0.287 45 V C 1.149 177.206 176.094 -0.061 0.000 1.015 45 V CA 0.096 62.343 62.300 -0.088 0.000 0.834 45 V CB 1.437 33.212 31.823 -0.080 0.000 1.001 45 V HN 1.052 nan 8.190 nan 0.000 0.428 46 T N 0.651 115.165 114.554 -0.066 0.000 2.857 46 T HA 0.028 4.378 4.350 -0.000 0.000 0.266 46 T C 0.744 175.435 174.700 -0.014 0.000 1.048 46 T CA 0.932 63.005 62.100 -0.045 0.000 1.139 46 T CB 0.069 68.901 68.868 -0.060 0.000 0.874 46 T HN 0.882 nan 8.240 nan 0.000 0.455 47 S N -0.350 115.345 115.700 -0.008 0.000 2.565 47 S HA 0.702 5.172 4.470 -0.000 0.000 0.269 47 S C -1.789 172.834 174.600 0.038 0.000 1.153 47 S CA -1.122 57.093 58.200 0.025 0.000 0.835 47 S CB 2.061 65.272 63.200 0.018 0.000 1.122 47 S HN 0.500 nan 8.310 nan 0.000 0.462 48 L N 1.058 122.333 121.223 0.085 0.000 2.545 48 L HA 0.774 5.114 4.340 -0.000 0.000 0.258 48 L C -2.271 174.678 176.870 0.132 0.000 0.942 48 L CA -0.139 54.759 54.840 0.097 0.000 0.855 48 L CB 2.196 44.310 42.059 0.092 0.000 1.374 48 L HN 0.877 nan 8.230 nan 0.000 0.411 49 D N 2.995 123.448 120.400 0.087 0.000 2.619 49 D HA 0.716 5.356 4.640 -0.000 0.000 0.241 49 D C -1.182 175.155 176.300 0.062 0.000 1.087 49 D CA -0.047 53.984 54.000 0.051 0.000 0.851 49 D CB 2.721 43.531 40.800 0.015 0.000 1.474 49 D HN 0.282 nan 8.370 nan 0.000 0.478 50 V N 2.195 122.131 119.914 0.037 0.000 2.525 50 V HA 0.339 4.459 4.120 -0.000 0.000 0.299 50 V C -0.023 176.081 176.094 0.016 0.000 1.034 50 V CA -0.961 61.370 62.300 0.050 0.000 0.863 50 V CB 1.631 33.511 31.823 0.095 0.000 0.999 50 V HN 0.398 nan 8.190 nan 0.000 0.423 51 I N 3.139 123.723 120.570 0.022 0.000 2.529 51 I HA 0.386 4.556 4.170 -0.000 0.000 0.284 51 I C 1.014 177.141 176.117 0.018 0.000 1.082 51 I CA -0.009 61.299 61.300 0.014 0.000 1.406 51 I CB 1.124 39.133 38.000 0.016 0.000 1.405 51 I HN 0.769 nan 8.210 nan 0.000 0.548 52 A N 8.329 131.155 122.820 0.011 0.000 2.491 52 A HA 0.319 4.639 4.320 -0.000 0.000 0.261 52 A C -1.417 176.178 177.584 0.019 0.000 1.101 52 A CA -0.887 51.160 52.037 0.016 0.000 0.772 52 A CB -0.336 18.671 19.000 0.011 0.000 1.043 52 A HN 0.582 nan 8.150 nan 0.000 0.501 53 P HA -0.147 nan 4.420 nan 0.000 0.219 53 P C 1.377 178.687 177.300 0.017 0.000 1.146 53 P CA 1.828 64.941 63.100 0.022 0.000 0.808 53 P CB 0.266 31.981 31.700 0.026 0.000 0.779 54 S N -3.063 112.647 115.700 0.016 0.000 2.556 54 S HA 0.110 4.580 4.470 -0.000 0.000 0.216 54 S C 0.343 174.950 174.600 0.012 0.000 0.970 54 S CA -0.060 58.148 58.200 0.014 0.000 0.912 54 S CB -0.299 62.910 63.200 0.014 0.000 0.790 54 S HN -0.058 nan 8.310 nan 0.000 0.504 55 D N 0.220 120.627 120.400 0.012 0.000 2.266 55 D HA 0.358 4.998 4.640 -0.000 0.000 0.218 55 D C 0.330 176.636 176.300 0.009 0.000 1.311 55 D CA 0.082 54.089 54.000 0.010 0.000 0.918 55 D CB 0.813 41.620 40.800 0.011 0.000 1.530 55 D HN 0.065 nan 8.370 nan 0.000 0.514 56 A N 1.847 124.672 122.820 0.009 0.000 2.216 56 A HA 0.196 4.516 4.320 -0.000 0.000 0.214 56 A C 1.812 179.398 177.584 0.005 0.000 1.160 56 A CA 1.320 53.361 52.037 0.007 0.000 0.725 56 A CB -0.125 18.879 19.000 0.008 0.000 0.784 56 A HN 0.491 nan 8.150 nan 0.000 0.472 57 G N -0.771 108.032 108.800 0.005 0.000 3.088 57 G HA2 0.376 4.336 3.960 -0.000 0.000 0.212 57 G HA3 0.376 4.336 3.960 -0.000 0.000 0.212 57 G C 0.269 175.171 174.900 0.004 0.000 1.173 57 G CA -0.019 45.083 45.100 0.004 0.000 0.779 57 G HN 0.418 nan 8.290 nan 0.000 0.540 58 I N 0.899 121.472 120.570 0.004 0.000 2.436 58 I HA 0.390 4.560 4.170 -0.000 0.000 0.289 58 I C -0.932 175.179 176.117 -0.009 0.000 1.010 58 I CA -0.909 60.392 61.300 0.002 0.000 1.098 58 I CB 2.535 40.540 38.000 0.008 0.000 1.266 58 I HN -0.288 nan 8.210 nan 0.000 0.434 59 V N 6.785 126.685 119.914 -0.022 0.000 2.656 59 V HA 0.463 4.582 4.120 -0.000 0.000 0.307 59 V C -0.489 175.554 176.094 -0.085 0.000 1.051 59 V CA -0.639 61.637 62.300 -0.040 0.000 0.893 59 V CB 2.250 34.053 31.823 -0.035 0.000 0.999 59 V HN 0.373 nan 8.190 nan 0.000 0.426 60 I N 4.829 125.321 120.570 -0.129 0.000 2.321 60 I HA 0.507 4.677 4.170 -0.000 0.000 0.291 60 I C 0.367 176.297 176.117 -0.312 0.000 0.998 60 I CA -0.407 60.721 61.300 -0.286 0.000 1.227 60 I CB 1.275 39.022 38.000 -0.421 0.000 1.368 60 I HN 0.522 nan 8.210 nan 0.000 0.466 61 R N 6.312 126.613 120.500 -0.331 0.000 2.343 61 R HA 0.582 4.922 4.340 -0.000 0.000 0.320 61 R C -1.297 174.828 176.300 -0.292 0.000 0.956 61 R CA -0.604 55.371 56.100 -0.209 0.000 0.836 61 R CB 1.204 31.438 30.300 -0.109 0.000 1.151 61 R HN 0.234 nan 8.270 nan 0.000 0.450 62 F N 1.580 121.483 119.950 -0.080 0.000 2.458 62 F HA 0.480 5.007 4.527 -0.000 0.000 0.330 62 F C 0.546 176.313 175.800 -0.055 0.000 1.082 62 F CA -0.498 57.448 58.000 -0.089 0.000 0.995 62 F CB 1.741 40.666 39.000 -0.124 0.000 1.170 62 F HN 0.157 nan 8.300 nan 0.000 0.478 63 K N 0.920 121.418 120.400 0.163 0.000 2.469 63 K HA 0.317 4.637 4.320 -0.000 0.000 0.254 63 K C -0.782 175.861 176.600 0.071 0.000 0.939 63 K CA -1.112 55.224 56.287 0.083 0.000 0.812 63 K CB 1.944 34.470 32.500 0.042 0.000 1.301 63 K HN 0.674 nan 8.250 nan 0.000 0.433 64 N N 1.067 119.785 118.700 0.030 0.000 2.714 64 N HA -0.229 4.511 4.740 -0.000 0.000 0.252 64 N C -0.768 174.752 175.510 0.017 0.000 1.014 64 N CA 0.085 53.143 53.050 0.013 0.000 0.735 64 N CB -1.256 37.241 38.487 0.016 0.000 0.924 64 N HN 0.385 nan 8.380 nan 0.000 0.540 65 L N 0.148 121.373 121.223 0.004 0.000 2.490 65 L HA 0.100 4.440 4.340 -0.000 0.000 0.274 65 L C 0.731 177.578 176.870 -0.038 0.000 1.201 65 L CA 0.454 55.276 54.840 -0.030 0.000 0.869 65 L CB 0.343 42.342 42.059 -0.101 0.000 1.123 65 L HN 0.367 nan 8.230 nan 0.000 0.484 66 N N 4.295 122.977 118.700 -0.030 0.000 2.448 66 N HA 0.506 5.246 4.740 -0.000 0.000 0.279 66 N C -1.277 174.219 175.510 -0.024 0.000 1.025 66 N CA -0.396 52.641 53.050 -0.023 0.000 0.898 66 N CB 1.596 40.085 38.487 0.003 0.000 1.303 66 N HN 0.376 nan 8.380 nan 0.000 0.495 67 I N 1.920 122.472 120.570 -0.031 0.000 2.447 67 I HA 0.306 4.476 4.170 -0.000 0.000 0.287 67 I C 0.218 176.332 176.117 -0.006 0.000 1.023 67 I CA -0.546 60.737 61.300 -0.029 0.000 1.083 67 I CB 2.049 40.008 38.000 -0.068 0.000 1.245 67 I HN 0.366 nan 8.210 nan 0.000 0.434 68 T N 0.944 115.520 114.554 0.037 0.000 2.932 68 T HA 0.791 5.141 4.350 -0.000 0.000 0.289 68 T C 0.653 175.373 174.700 0.034 0.000 1.039 68 T CA -0.103 62.016 62.100 0.032 0.000 1.024 68 T CB 1.970 70.864 68.868 0.043 0.000 1.090 68 T HN 1.010 nan 8.240 nan 0.000 0.496 69 G N 0.264 109.072 108.800 0.013 0.000 2.284 69 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.201 69 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.201 69 G C 0.777 175.680 174.900 0.005 0.000 0.998 69 G CA 0.038 45.147 45.100 0.015 0.000 0.651 69 G HN 0.711 nan 8.290 nan 0.000 0.489 70 L N 1.260 122.471 121.223 -0.019 0.000 2.131 70 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 70 L C 2.901 179.766 176.870 -0.007 0.000 1.092 70 L CA 2.189 57.008 54.840 -0.035 0.000 0.759 70 L CB -0.278 41.725 42.059 -0.093 0.000 0.903 70 L HN 0.569 nan 8.230 nan 0.000 0.435 71 K N -0.337 120.058 120.400 -0.008 0.000 2.280 71 K HA -0.143 4.177 4.320 -0.000 0.000 0.202 71 K C 1.090 177.698 176.600 0.012 0.000 1.047 71 K CA 1.454 57.739 56.287 -0.004 0.000 0.942 71 K CB -0.114 32.379 32.500 -0.012 0.000 0.739 71 K HN 0.325 nan 8.250 nan 0.000 0.457 72 N N 2.117 120.828 118.700 0.020 0.000 2.270 72 N HA -0.035 4.705 4.740 -0.000 0.000 0.198 72 N C -0.268 175.272 175.510 0.050 0.000 1.117 72 N CA 0.046 53.114 53.050 0.031 0.000 0.845 72 N CB 0.248 38.750 38.487 0.025 0.000 0.980 72 N HN 0.548 nan 8.380 nan 0.000 0.486 73 Q N 0.283 120.121 119.800 0.063 0.000 2.540 73 Q HA 0.069 4.409 4.340 -0.000 0.000 0.256 73 Q C -0.438 175.623 176.000 0.101 0.000 1.084 73 Q CA 0.194 56.057 55.803 0.099 0.000 0.956 73 Q CB 0.456 29.278 28.738 0.141 0.000 1.303 73 Q HN -0.090 nan 8.270 nan 0.000 0.509 74 Q N 1.359 121.226 119.800 0.111 0.000 2.348 74 Q HA 0.348 4.688 4.340 -0.000 0.000 0.265 74 Q C -0.742 175.329 176.000 0.117 0.000 0.998 74 Q CA -0.599 55.263 55.803 0.099 0.000 0.831 74 Q CB 1.416 30.201 28.738 0.077 0.000 1.251 74 Q HN 0.612 nan 8.270 nan 0.000 0.456 75 I N 2.963 123.609 120.570 0.128 0.000 2.349 75 I HA -0.018 4.152 4.170 -0.000 0.000 0.302 75 I C 0.651 176.844 176.117 0.126 0.000 1.180 75 I CA 0.277 61.666 61.300 0.148 0.000 1.405 75 I CB -0.931 37.185 38.000 0.194 0.000 1.474 75 I HN 0.369 nan 8.210 nan 0.000 0.632 76 S N 3.868 119.625 115.700 0.096 0.000 2.738 76 S HA 0.433 4.903 4.470 -0.000 0.000 0.227 76 S C -0.113 174.526 174.600 0.065 0.000 1.311 76 S CA -0.630 57.614 58.200 0.073 0.000 1.249 76 S CB 0.030 63.263 63.200 0.056 0.000 1.030 76 S HN 0.703 nan 8.310 nan 0.000 0.512 77 D N -0.144 120.315 120.400 0.097 0.000 3.369 77 D HA 0.064 4.704 4.640 -0.000 0.000 0.289 77 D C -2.009 174.386 176.300 0.159 0.000 0.951 77 D CA -0.460 53.599 54.000 0.099 0.000 0.823 77 D CB -0.428 40.397 40.800 0.042 0.000 2.890 77 D HN 0.219 nan 8.370 nan 0.000 0.536 78 F N 1.713 121.655 119.950 -0.014 0.000 2.722 78 F HA 0.448 4.975 4.527 -0.000 0.000 0.336 78 F C -1.437 174.344 175.800 -0.032 0.000 1.216 78 F CA -0.067 57.918 58.000 -0.025 0.000 1.065 78 F CB 1.437 40.428 39.000 -0.014 0.000 1.325 78 F HN 0.311 nan 8.300 nan 0.000 0.524 79 Q N 6.477 126.231 119.800 -0.077 0.000 2.310 79 Q HA 0.552 4.892 4.340 -0.000 0.000 0.270 79 Q C -1.018 174.941 176.000 -0.069 0.000 1.025 79 Q CA -0.673 55.135 55.803 0.009 0.000 0.772 79 Q CB 3.056 31.765 28.738 -0.048 0.000 1.253 79 Q HN 0.717 nan 8.270 nan 0.000 0.450 80 M N 2.885 122.537 119.600 0.088 0.000 2.078 80 M HA 0.290 4.770 4.480 -0.000 0.000 0.320 80 M C -1.492 174.858 176.300 0.082 0.000 0.969 80 M CA -0.679 54.673 55.300 0.087 0.000 0.929 80 M CB 1.030 33.752 32.600 0.204 0.000 1.504 80 M HN 0.555 nan 8.290 nan 0.000 0.419 81 D N 3.402 123.838 120.400 0.060 0.000 2.396 81 D HA 0.188 4.828 4.640 -0.000 0.000 0.225 81 D C 0.650 177.001 176.300 0.085 0.000 1.121 81 D CA -0.220 53.806 54.000 0.043 0.000 0.853 81 D CB 1.264 42.057 40.800 -0.011 0.000 1.043 81 D HN 0.694 nan 8.370 nan 0.000 0.500 82 T N 0.980 115.594 114.554 0.100 0.000 3.107 82 T HA 0.038 4.388 4.350 -0.000 0.000 0.249 82 T C 1.363 176.095 174.700 0.053 0.000 1.096 82 T CA 0.015 62.202 62.100 0.145 0.000 1.012 82 T CB 0.406 69.359 68.868 0.142 0.000 0.977 82 T HN 0.160 nan 8.240 nan 0.000 0.527 83 K N 2.484 122.890 120.400 0.010 0.000 2.063 83 K HA 0.458 4.778 4.320 -0.000 0.000 0.204 83 K C 2.442 179.012 176.600 -0.049 0.000 1.039 83 K CA 1.104 57.382 56.287 -0.015 0.000 0.957 83 K CB -1.046 31.446 32.500 -0.014 0.000 0.764 83 K HN 0.190 nan 8.250 nan 0.000 0.447 84 A N 0.804 123.587 122.820 -0.061 0.000 1.972 84 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 84 A C -0.006 177.467 177.584 -0.185 0.000 1.169 84 A CA 1.631 53.610 52.037 -0.096 0.000 0.635 84 A CB -0.492 18.457 19.000 -0.083 0.000 0.810 84 A HN 0.467 nan 8.150 nan 0.000 0.446 85 K N -0.232 120.033 120.400 -0.224 0.000 3.510 85 K HA -0.108 4.212 4.320 -0.000 0.000 0.275 85 K C -0.236 175.970 176.600 -0.656 0.000 1.094 85 K CA 0.663 56.570 56.287 -0.633 0.000 0.822 85 K CB -2.301 29.722 32.500 -0.795 0.000 1.351 85 K HN 0.821 nan 8.250 nan 0.000 0.458 86 T N -3.356 111.092 114.554 -0.176 0.000 2.887 86 T HA 0.809 5.158 4.350 -0.000 0.000 0.292 86 T C -0.268 174.396 174.700 -0.060 0.000 1.087 86 T CA -0.929 61.106 62.100 -0.107 0.000 1.009 86 T CB 2.527 71.314 68.868 -0.134 0.000 1.203 86 T HN -0.026 nan 8.240 nan 0.000 0.518 87 V N 1.295 121.003 119.914 -0.345 0.000 2.789 87 V HA 0.789 4.908 4.120 -0.000 0.000 0.311 87 V C -1.195 174.538 176.094 -0.601 0.000 1.073 87 V CA -0.854 61.102 62.300 -0.573 0.000 0.921 87 V CB 1.793 33.026 31.823 -0.983 0.000 1.009 87 V HN 1.010 nan 8.190 nan 0.000 0.426 88 L N 5.722 126.629 121.223 -0.528 0.000 2.401 88 L HA 0.951 5.291 4.340 -0.000 0.000 0.266 88 L C -1.431 175.145 176.870 -0.489 0.000 0.991 88 L CA -0.420 54.179 54.840 -0.403 0.000 0.818 88 L CB 1.891 43.797 42.059 -0.256 0.000 1.321 88 L HN 0.681 nan 8.230 nan 0.000 0.413 89 L N 1.981 122.995 121.223 -0.349 0.000 2.549 89 L HA 0.709 5.049 4.340 -0.000 0.000 0.259 89 L C -1.673 175.118 176.870 -0.130 0.000 0.934 89 L CA -0.706 53.972 54.840 -0.271 0.000 0.865 89 L CB 2.019 43.871 42.059 -0.345 0.000 1.352 89 L HN 0.376 nan 8.230 nan 0.000 0.410 90 K N 1.685 122.043 120.400 -0.070 0.000 2.156 90 K HA 0.825 5.144 4.320 -0.000 0.000 0.254 90 K C -0.309 176.286 176.600 -0.008 0.000 0.950 90 K CA -0.287 55.965 56.287 -0.058 0.000 0.849 90 K CB 2.094 34.567 32.500 -0.046 0.000 1.100 90 K HN 0.975 nan 8.250 nan 0.000 0.434 91 T N -1.574 112.972 114.554 -0.013 0.000 2.887 91 T HA 0.662 5.012 4.350 -0.000 0.000 0.292 91 T C -0.854 173.899 174.700 0.089 0.000 1.087 91 T CA -0.921 61.211 62.100 0.054 0.000 1.009 91 T CB 2.497 71.364 68.868 -0.001 0.000 1.203 91 T HN 0.515 nan 8.240 nan 0.000 0.518 92 K N -0.068 120.419 120.400 0.144 0.000 2.569 92 K HA 0.657 4.977 4.320 -0.000 0.000 0.259 92 K C -2.061 174.630 176.600 0.152 0.000 0.932 92 K CA -0.688 55.678 56.287 0.131 0.000 0.833 92 K CB 1.896 34.448 32.500 0.087 0.000 1.340 92 K HN 1.208 nan 8.250 nan 0.000 0.429 93 A N 2.763 125.671 122.820 0.146 0.000 2.604 93 A HA 0.465 4.785 4.320 -0.000 0.000 0.295 93 A C -1.964 175.676 177.584 0.094 0.000 1.067 93 A CA -0.843 51.268 52.037 0.124 0.000 0.683 93 A CB 1.515 20.605 19.000 0.149 0.000 1.281 93 A HN 0.664 nan 8.150 nan 0.000 0.407 94 D N 1.461 121.902 120.400 0.069 0.000 2.256 94 D HA 0.547 5.187 4.640 -0.000 0.000 0.240 94 D C -0.935 175.399 176.300 0.057 0.000 1.062 94 D CA 0.144 54.180 54.000 0.060 0.000 0.832 94 D CB 1.638 42.468 40.800 0.050 0.000 1.135 94 D HN 0.413 nan 8.370 nan 0.000 0.484 95 L N 2.292 123.549 121.223 0.058 0.000 2.362 95 L HA 0.302 4.642 4.340 -0.000 0.000 0.275 95 L C -0.522 176.389 176.870 0.069 0.000 0.998 95 L CA -0.829 54.039 54.840 0.046 0.000 0.820 95 L CB 2.027 44.097 42.059 0.018 0.000 1.270 95 L HN 0.359 nan 8.230 nan 0.000 0.415 96 H N 3.661 122.717 119.070 -0.023 0.000 2.511 96 H HA 0.626 5.182 4.556 -0.000 0.000 0.328 96 H C -1.145 174.163 175.328 -0.033 0.000 1.044 96 H CA -0.223 55.807 56.048 -0.030 0.000 1.212 96 H CB 1.069 30.815 29.762 -0.026 0.000 1.428 96 H HN 0.406 nan 8.280 nan 0.000 0.483 97 I N 5.973 126.315 120.570 -0.381 0.000 2.436 97 I HA 0.392 4.562 4.170 -0.000 0.000 0.289 97 I C -0.962 174.994 176.117 -0.269 0.000 1.010 97 I CA -0.928 60.242 61.300 -0.216 0.000 1.098 97 I CB 1.953 39.885 38.000 -0.112 0.000 1.266 97 I HN 0.318 nan 8.210 nan 0.000 0.434 98 V N 4.356 124.201 119.914 -0.116 0.000 2.760 98 V HA 0.964 5.083 4.120 -0.000 0.000 0.309 98 V C -0.011 176.116 176.094 0.054 0.000 1.077 98 V CA -0.455 61.823 62.300 -0.037 0.000 0.910 98 V CB 1.821 33.632 31.823 -0.020 0.000 1.008 98 V HN 0.968 nan 8.190 nan 0.000 0.424 99 G N 1.770 110.655 108.800 0.142 0.000 2.547 99 G HA2 0.474 4.434 3.960 -0.000 0.000 0.291 99 G HA3 0.474 4.434 3.960 -0.000 0.000 0.291 99 G C -1.919 173.107 174.900 0.210 0.000 1.471 99 G CA -0.766 44.429 45.100 0.158 0.000 0.798 99 G HN 0.515 nan 8.290 nan 0.000 0.504 100 D N -0.028 120.466 120.400 0.156 0.000 2.382 100 D HA 0.341 4.980 4.640 -0.000 0.000 0.245 100 D C -0.271 176.109 176.300 0.133 0.000 1.120 100 D CA 0.540 54.616 54.000 0.127 0.000 0.890 100 D CB 2.519 43.362 40.800 0.071 0.000 1.201 100 D HN 0.336 nan 8.370 nan 0.000 0.433 101 I N 0.871 121.471 120.570 0.051 0.000 2.647 101 I HA 0.270 4.439 4.170 -0.000 0.000 0.295 101 I C -1.431 174.618 176.117 -0.114 0.000 1.078 101 I CA -0.809 60.410 61.300 -0.135 0.000 1.048 101 I CB 1.974 39.871 38.000 -0.171 0.000 1.239 101 I HN -0.003 nan 8.210 nan 0.000 0.421 102 V N 7.891 127.691 119.914 -0.189 0.000 2.444 102 V HA 0.435 4.554 4.120 -0.000 0.000 0.294 102 V C -0.144 175.876 176.094 -0.124 0.000 1.022 102 V CA -0.466 61.770 62.300 -0.107 0.000 0.850 102 V CB 1.638 33.411 31.823 -0.084 0.000 0.992 102 V HN 0.466 nan 8.190 nan 0.000 0.426 103 I N 4.016 124.574 120.570 -0.019 0.000 2.306 103 I HA 0.362 4.532 4.170 -0.000 0.000 0.288 103 I C 0.338 176.490 176.117 0.059 0.000 1.036 103 I CA -0.040 61.268 61.300 0.012 0.000 1.221 103 I CB 0.973 39.018 38.000 0.075 0.000 1.385 103 I HN 0.649 nan 8.210 nan 0.000 0.472 104 E N 7.365 127.563 120.200 -0.004 0.000 2.081 104 E HA 0.339 4.689 4.350 -0.000 0.000 0.281 104 E C -0.833 175.772 176.600 0.009 0.000 0.986 104 E CA -0.639 55.754 56.400 -0.012 0.000 0.796 104 E CB 0.869 30.546 29.700 -0.037 0.000 1.085 104 E HN 0.553 nan 8.360 nan 0.000 0.398 105 L N 5.400 126.637 121.223 0.025 0.000 2.389 105 L HA 0.157 4.497 4.340 -0.000 0.000 0.265 105 L C 1.646 178.515 176.870 -0.003 0.000 1.167 105 L CA -0.361 54.495 54.840 0.027 0.000 1.045 105 L CB 0.017 42.116 42.059 0.066 0.000 1.351 105 L HN 0.641 nan 8.230 nan 0.000 0.419 106 T N -2.359 112.190 114.554 -0.008 0.000 2.759 106 T HA -0.207 4.143 4.350 -0.000 0.000 0.269 106 T C 1.330 176.023 174.700 -0.011 0.000 1.042 106 T CA 1.260 63.351 62.100 -0.015 0.000 1.140 106 T CB -0.114 68.746 68.868 -0.013 0.000 0.864 106 T HN 0.545 nan 8.240 nan 0.000 0.455 107 E N 1.130 121.328 120.200 -0.003 0.000 2.418 107 E HA -0.039 4.311 4.350 -0.000 0.000 0.197 107 E C 2.009 178.608 176.600 -0.002 0.000 1.026 107 E CA 0.614 57.013 56.400 -0.002 0.000 0.862 107 E CB -0.064 29.638 29.700 0.003 0.000 0.799 107 E HN 0.665 nan 8.360 nan 0.000 0.518 108 Q N -0.606 119.193 119.800 -0.003 0.000 2.247 108 Q HA 0.176 4.516 4.340 -0.000 0.000 0.211 108 Q C 0.165 176.149 176.000 -0.027 0.000 0.861 108 Q CA -0.109 55.691 55.803 -0.006 0.000 0.949 108 Q CB 1.015 29.759 28.738 0.010 0.000 1.115 108 Q HN -0.016 nan 8.270 nan 0.000 0.507 109 S N 0.675 116.356 115.700 -0.033 0.000 3.490 109 S HA -0.189 4.281 4.470 -0.000 0.000 0.301 109 S C -0.260 174.293 174.600 -0.078 0.000 1.233 109 S CA 1.724 59.896 58.200 -0.047 0.000 0.914 109 S CB -0.999 62.178 63.200 -0.039 0.000 1.047 109 S HN 0.620 nan 8.310 nan 0.000 0.602 110 K N -1.495 118.844 120.400 -0.102 0.000 2.499 110 K HA 0.837 5.157 4.320 -0.000 0.000 0.277 110 K C -0.941 175.522 176.600 -0.228 0.000 1.025 110 K CA -0.875 55.298 56.287 -0.189 0.000 0.900 110 K CB 1.839 34.188 32.500 -0.251 0.000 1.494 110 K HN -0.014 nan 8.250 nan 0.000 0.442 111 S N -0.343 115.135 115.700 -0.371 0.000 2.607 111 S HA 0.702 5.172 4.470 -0.000 0.000 0.273 111 S C -1.674 172.615 174.600 -0.519 0.000 1.148 111 S CA -0.720 57.307 58.200 -0.289 0.000 0.833 111 S CB 0.732 63.843 63.200 -0.148 0.000 1.130 111 S HN 0.457 nan 8.310 nan 0.000 0.470 112 F N 0.625 120.552 119.950 -0.039 0.000 2.577 112 F HA 0.706 5.232 4.527 -0.000 0.000 0.318 112 F C 0.428 176.205 175.800 -0.038 0.000 1.065 112 F CA -0.482 57.500 58.000 -0.030 0.000 0.929 112 F CB 2.448 41.433 39.000 -0.024 0.000 1.237 112 F HN 0.354 nan 8.300 nan 0.000 0.468 113 T N 0.379 115.027 114.554 0.157 0.000 2.909 113 T HA 0.810 5.160 4.350 -0.000 0.000 0.299 113 T C -0.209 174.539 174.700 0.080 0.000 1.073 113 T CA -0.487 61.659 62.100 0.076 0.000 0.999 113 T CB 2.031 70.918 68.868 0.032 0.000 1.098 113 T HN 1.052 nan 8.240 nan 0.000 0.477 114 G N 0.870 109.708 108.800 0.063 0.000 2.566 114 G HA2 0.423 4.383 3.960 -0.000 0.000 0.138 114 G HA3 0.423 4.383 3.960 -0.000 0.000 0.138 114 G C -2.296 172.655 174.900 0.084 0.000 1.133 114 G CA -0.613 44.527 45.100 0.067 0.000 1.037 114 G HN 0.723 nan 8.290 nan 0.000 0.491 115 L N 0.085 121.365 121.223 0.095 0.000 2.334 115 L HA 0.882 5.222 4.340 -0.000 0.000 0.273 115 L C -1.274 175.706 176.870 0.183 0.000 1.013 115 L CA -1.055 53.860 54.840 0.126 0.000 0.816 115 L CB 1.870 43.979 42.059 0.084 0.000 1.278 115 L HN 0.716 nan 8.230 nan 0.000 0.431 116 Y N 2.418 122.764 120.300 0.076 0.000 2.391 116 Y HA 0.722 5.272 4.550 -0.000 0.000 0.341 116 Y C -1.057 174.860 175.900 0.029 0.000 0.965 116 Y CA -0.338 57.818 58.100 0.094 0.000 1.067 116 Y CB 2.002 40.610 38.460 0.246 0.000 1.199 116 Y HN 0.648 nan 8.280 nan 0.000 0.450 117 T N 4.726 118.985 114.554 -0.492 0.000 2.912 117 T HA 0.870 5.220 4.350 -0.000 0.000 0.299 117 T C -1.502 172.795 174.700 -0.672 0.000 1.052 117 T CA -0.606 61.212 62.100 -0.471 0.000 0.996 117 T CB 1.464 70.178 68.868 -0.257 0.000 1.070 117 T HN 0.827 nan 8.240 nan 0.000 0.465 118 A N 2.306 124.798 122.820 -0.546 0.000 2.465 118 A HA 0.658 4.978 4.320 -0.000 0.000 0.292 118 A C -1.485 175.962 177.584 -0.228 0.000 1.041 118 A CA -0.787 51.016 52.037 -0.389 0.000 0.718 118 A CB 1.238 20.015 19.000 -0.370 0.000 1.266 118 A HN 0.740 nan 8.150 nan 0.000 0.403 119 D N 1.225 121.560 120.400 -0.108 0.000 2.192 119 D HA 0.667 5.307 4.640 -0.000 0.000 0.246 119 D C -0.756 175.545 176.300 0.002 0.000 1.042 119 D CA 0.381 54.375 54.000 -0.011 0.000 0.847 119 D CB 2.114 42.943 40.800 0.049 0.000 1.186 119 D HN 0.478 nan 8.370 nan 0.000 0.461 120 T N 1.449 116.018 114.554 0.025 0.000 3.047 120 T HA 0.223 4.573 4.350 -0.000 0.000 0.340 120 T C -1.571 173.161 174.700 0.054 0.000 1.421 120 T CA -0.722 61.400 62.100 0.037 0.000 1.090 120 T CB 1.120 70.013 68.868 0.041 0.000 1.292 120 T HN 0.312 nan 8.240 nan 0.000 0.480 121 N N 2.906 121.640 118.700 0.058 0.000 2.511 121 N HA 0.591 5.331 4.740 -0.000 0.000 0.249 121 N C -0.957 174.603 175.510 0.084 0.000 0.971 121 N CA -0.435 52.654 53.050 0.067 0.000 0.938 121 N CB 0.954 39.473 38.487 0.053 0.000 1.131 121 N HN 0.330 nan 8.380 nan 0.000 0.505 122 V N 4.731 124.714 119.914 0.115 0.000 2.439 122 V HA 0.435 4.555 4.120 -0.000 0.000 0.282 122 V C 0.191 176.376 176.094 0.151 0.000 1.039 122 V CA -0.529 61.862 62.300 0.151 0.000 0.913 122 V CB 1.214 33.172 31.823 0.226 0.000 0.983 122 V HN 0.567 nan 8.190 nan 0.000 0.460 123 I N 3.707 124.344 120.570 0.112 0.000 2.433 123 I HA 0.803 4.973 4.170 -0.000 0.000 0.292 123 I C 0.548 176.681 176.117 0.027 0.000 1.001 123 I CA -0.082 61.261 61.300 0.072 0.000 1.119 123 I CB 1.986 40.004 38.000 0.030 0.000 1.289 123 I HN 0.775 nan 8.210 nan 0.000 0.438 124 G N 3.746 112.533 108.800 -0.022 0.000 2.687 124 G HA2 0.819 4.779 3.960 -0.000 0.000 0.291 124 G HA3 0.819 4.779 3.960 -0.000 0.000 0.291 124 G C -2.057 172.678 174.900 -0.276 0.000 1.420 124 G CA -0.626 44.322 45.100 -0.252 0.000 0.796 124 G HN 0.731 nan 8.290 nan 0.000 0.485 125 A N -0.619 121.930 122.820 -0.451 0.000 2.371 125 A HA 0.769 5.089 4.320 -0.000 0.000 0.311 125 A C -0.996 176.456 177.584 -0.219 0.000 1.068 125 A CA -0.541 51.330 52.037 -0.278 0.000 0.744 125 A CB 1.968 20.824 19.000 -0.240 0.000 1.239 125 A HN 1.150 nan 8.150 nan 0.000 0.435 126 V N 2.892 122.747 119.914 -0.098 0.000 2.483 126 V HA 0.585 4.705 4.120 -0.000 0.000 0.295 126 V C 0.055 176.121 176.094 -0.045 0.000 1.035 126 V CA -0.424 61.892 62.300 0.026 0.000 0.896 126 V CB 1.529 33.419 31.823 0.111 0.000 0.986 126 V HN 0.956 nan 8.190 nan 0.000 0.447 127 R N 4.099 124.605 120.500 0.009 0.000 2.686 127 R HA 0.740 5.080 4.340 -0.000 0.000 0.283 127 R C -1.732 174.607 176.300 0.065 0.000 0.978 127 R CA -0.721 55.331 56.100 -0.081 0.000 0.897 127 R CB 2.413 32.660 30.300 -0.089 0.000 1.192 127 R HN 0.804 nan 8.270 nan 0.000 0.457 128 Y N -1.909 118.374 120.300 -0.028 0.000 2.624 128 Y HA 0.661 5.211 4.550 -0.000 0.000 0.334 128 Y C -0.175 175.727 175.900 0.003 0.000 1.155 128 Y CA -1.481 56.618 58.100 -0.003 0.000 1.046 128 Y CB 0.699 39.168 38.460 0.015 0.000 1.316 128 Y HN 0.663 nan 8.280 nan 0.000 0.457 129 G N 0.552 109.465 108.800 0.188 0.000 2.599 129 G HA2 0.431 4.391 3.960 -0.000 0.000 0.264 129 G HA3 0.431 4.391 3.960 -0.000 0.000 0.264 129 G C -1.611 173.481 174.900 0.321 0.000 1.200 129 G CA -0.352 44.810 45.100 0.103 0.000 0.896 129 G HN 1.001 nan 8.290 nan 0.000 0.536 130 Y N -1.182 119.217 120.300 0.165 0.000 2.588 130 Y HA 0.708 5.258 4.550 -0.000 0.000 0.343 130 Y C -0.627 175.363 175.900 0.150 0.000 1.065 130 Y CA -1.770 56.438 58.100 0.180 0.000 1.038 130 Y CB 1.382 39.959 38.460 0.195 0.000 1.297 130 Y HN 0.801 nan 8.280 nan 0.000 0.467 131 N N 0.491 119.383 118.700 0.320 0.000 2.853 131 N HA 0.559 5.298 4.740 -0.000 0.000 0.258 131 N C -2.312 173.380 175.510 0.304 0.000 1.444 131 N CA -0.937 52.259 53.050 0.243 0.000 0.837 131 N CB 1.402 39.945 38.487 0.093 0.000 1.489 131 N HN 0.606 nan 8.380 nan 0.000 0.529 132 L N 0.818 122.159 121.223 0.197 0.000 2.272 132 L HA 0.461 4.801 4.340 -0.000 0.000 0.289 132 L C 0.125 177.042 176.870 0.079 0.000 1.032 132 L CA -0.395 54.512 54.840 0.112 0.000 0.810 132 L CB 0.366 42.447 42.059 0.037 0.000 1.205 132 L HN 0.863 nan 8.230 nan 0.000 0.422 133 K N 2.279 122.731 120.400 0.085 0.000 2.185 133 K HA 0.584 4.904 4.320 -0.000 0.000 0.240 133 K C -0.703 175.945 176.600 0.080 0.000 0.983 133 K CA -0.860 55.469 56.287 0.070 0.000 0.873 133 K CB 1.640 34.177 32.500 0.062 0.000 1.118 133 K HN 0.291 nan 8.250 nan 0.000 0.441 134 N N 1.026 119.763 118.700 0.062 0.000 2.417 134 N HA 0.161 4.901 4.740 -0.000 0.000 0.274 134 N C -1.360 174.190 175.510 0.068 0.000 0.987 134 N CA -0.648 52.441 53.050 0.064 0.000 0.912 134 N CB 1.148 39.656 38.487 0.035 0.000 1.177 134 N HN 0.505 nan 8.380 nan 0.000 0.490 135 D N 0.651 121.114 120.400 0.105 0.000 2.341 135 D HA -0.071 4.569 4.640 -0.000 0.000 0.235 135 D C 0.804 177.129 176.300 0.041 0.000 1.265 135 D CA 0.323 54.367 54.000 0.072 0.000 0.888 135 D CB 0.595 41.459 40.800 0.107 0.000 1.192 135 D HN 0.472 nan 8.370 nan 0.000 0.462 136 D N -0.282 120.135 120.400 0.029 0.000 2.178 136 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 136 D C 1.275 177.587 176.300 0.021 0.000 0.980 136 D CA 0.833 54.845 54.000 0.021 0.000 0.842 136 D CB -0.220 40.590 40.800 0.016 0.000 0.948 136 D HN 0.594 nan 8.370 nan 0.000 0.472 137 N N -1.048 117.667 118.700 0.026 0.000 2.383 137 N HA 0.083 4.823 4.740 -0.000 0.000 0.192 137 N C 1.195 176.715 175.510 0.017 0.000 1.141 137 N CA 0.563 53.625 53.050 0.020 0.000 0.851 137 N CB 0.738 39.237 38.487 0.020 0.000 0.976 137 N HN 0.087 nan 8.380 nan 0.000 0.465 138 G N 0.189 109.002 108.800 0.022 0.000 2.195 138 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.246 138 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.246 138 G C 0.008 174.915 174.900 0.011 0.000 0.984 138 G CA 0.038 45.147 45.100 0.015 0.000 0.633 138 G HN 0.220 nan 8.290 nan 0.000 0.525 139 V N 2.172 122.098 119.914 0.021 0.000 2.637 139 V HA 0.280 4.399 4.120 -0.000 0.000 0.296 139 V C 0.940 177.040 176.094 0.009 0.000 1.046 139 V CA 0.134 62.428 62.300 -0.009 0.000 1.066 139 V CB 1.489 33.300 31.823 -0.019 0.000 0.968 139 V HN 0.455 nan 8.190 nan 0.000 0.483 140 Q N 4.201 123.952 119.800 -0.082 0.000 2.288 140 Q HA 0.390 4.730 4.340 -0.000 0.000 0.254 140 Q C -0.752 175.096 176.000 -0.254 0.000 0.932 140 Q CA -0.246 55.499 55.803 -0.096 0.000 0.902 140 Q CB 1.143 29.796 28.738 -0.141 0.000 1.203 140 Q HN 0.705 nan 8.270 nan 0.000 0.415 141 H N 1.240 120.256 119.070 -0.089 0.000 2.747 141 H HA 0.295 4.851 4.556 -0.000 0.000 0.371 141 H C -0.804 174.466 175.328 -0.097 0.000 1.161 141 H CA -0.702 55.300 56.048 -0.076 0.000 1.167 141 H CB 1.118 30.883 29.762 0.005 0.000 1.732 141 H HN 0.467 nan 8.280 nan 0.000 0.544 142 F N 1.317 121.335 119.950 0.115 0.000 2.504 142 F HA 0.029 4.556 4.527 -0.000 0.000 0.369 142 F C 1.133 176.973 175.800 0.067 0.000 1.082 142 F CA 0.196 58.222 58.000 0.044 0.000 1.216 142 F CB 0.332 39.239 39.000 -0.154 0.000 1.108 142 F HN 0.405 nan 8.300 nan 0.000 0.554 143 E N 3.248 123.622 120.200 0.290 0.000 2.081 143 E HA 0.353 4.703 4.350 -0.000 0.000 0.281 143 E C -1.178 175.519 176.600 0.161 0.000 0.986 143 E CA -0.541 55.957 56.400 0.164 0.000 0.796 143 E CB 0.894 30.669 29.700 0.124 0.000 1.085 143 E HN 0.369 nan 8.360 nan 0.000 0.398 144 V N 5.302 125.235 119.914 0.032 0.000 2.455 144 V HA 0.062 4.182 4.120 -0.000 0.000 0.273 144 V C 0.339 176.384 176.094 -0.081 0.000 1.045 144 V CA -0.261 61.988 62.300 -0.085 0.000 0.976 144 V CB 1.050 32.637 31.823 -0.392 0.000 0.993 144 V HN 0.768 nan 8.190 nan 0.000 0.475 145 Q N 5.468 125.278 119.800 0.017 0.000 2.318 145 Q HA 0.328 4.668 4.340 -0.000 0.000 0.222 145 Q C -2.341 173.657 176.000 -0.004 0.000 1.003 145 Q CA -1.613 54.207 55.803 0.028 0.000 0.936 145 Q CB 0.324 29.113 28.738 0.084 0.000 1.204 145 Q HN 0.496 nan 8.270 nan 0.000 0.524 146 P HA -0.084 nan 4.420 nan 0.000 0.264 146 P C -1.315 176.036 177.300 0.084 0.000 1.183 146 P CA 0.355 63.476 63.100 0.035 0.000 0.763 146 P CB 0.538 32.266 31.700 0.046 0.000 0.807 147 E N 0.494 120.752 120.200 0.097 0.000 2.254 147 E HA 0.599 4.949 4.350 -0.000 0.000 0.261 147 E C 0.008 176.698 176.600 0.150 0.000 1.051 147 E CA -0.805 55.700 56.400 0.176 0.000 0.902 147 E CB 0.296 30.117 29.700 0.202 0.000 1.168 147 E HN 0.379 nan 8.360 nan 0.000 0.423 148 T N -1.824 112.818 114.554 0.148 0.000 2.908 148 T HA 0.648 4.998 4.350 -0.000 0.000 0.290 148 T C -1.131 173.674 174.700 0.176 0.000 1.034 148 T CA -0.898 61.284 62.100 0.136 0.000 1.010 148 T CB 0.673 69.585 68.868 0.073 0.000 1.068 148 T HN 0.402 nan 8.240 nan 0.000 0.481 149 F N 1.336 121.303 119.950 0.029 0.000 2.495 149 F HA 0.670 5.197 4.527 -0.000 0.000 0.327 149 F C -0.764 175.027 175.800 -0.015 0.000 1.103 149 F CA -0.470 57.527 58.000 -0.005 0.000 0.949 149 F CB 2.136 41.158 39.000 0.037 0.000 1.142 149 F HN 0.711 nan 8.300 nan 0.000 0.457 150 T N 5.406 119.365 114.554 -0.992 0.000 2.791 150 T HA 0.162 4.512 4.350 -0.000 0.000 0.288 150 T C -0.965 173.094 174.700 -1.069 0.000 0.999 150 T CA -0.395 61.252 62.100 -0.756 0.000 0.952 150 T CB 0.705 69.343 68.868 -0.385 0.000 0.938 150 T HN 0.793 nan 8.240 nan 0.000 0.444 151 c N 4.853 123.054 118.600 -0.665 0.000 2.305 151 c HA 0.194 4.764 4.570 -0.000 0.000 0.378 151 c C 1.702 175.689 174.090 -0.173 0.000 1.047 151 c CA -0.288 55.858 56.329 -0.305 0.000 1.385 151 c CB -2.002 40.543 42.510 0.058 0.000 1.825 151 c HN 0.977 nan 8.230 nan 0.000 0.508 152 E N 1.613 121.698 120.200 -0.191 0.000 2.274 152 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 152 E C 0.619 177.191 176.600 -0.046 0.000 0.996 152 E CA 0.555 56.888 56.400 -0.112 0.000 0.840 152 E CB 0.257 29.887 29.700 -0.116 0.000 0.772 152 E HN 0.637 nan 8.360 nan 0.000 0.491 153 S N -0.833 114.860 115.700 -0.012 0.000 2.578 153 S HA 0.257 4.727 4.470 -0.000 0.000 0.285 153 S C -0.694 173.938 174.600 0.053 0.000 1.126 153 S CA -0.822 57.389 58.200 0.019 0.000 0.878 153 S CB 0.737 63.943 63.200 0.011 0.000 1.091 153 S HN 0.293 nan 8.310 nan 0.000 0.450 154 I N 1.667 122.269 120.570 0.053 0.000 4.102 154 I HA 0.581 4.751 4.170 -0.000 0.000 0.325 154 I C 0.964 177.112 176.117 0.052 0.000 1.471 154 I CA 0.119 61.459 61.300 0.066 0.000 1.133 154 I CB -0.222 37.824 38.000 0.075 0.000 1.184 154 I HN 0.923 nan 8.210 nan 0.000 0.451 155 G N 2.949 111.773 108.800 0.040 0.000 2.652 155 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.318 155 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.318 155 G C 0.015 174.934 174.900 0.031 0.000 1.295 155 G CA 0.877 45.997 45.100 0.033 0.000 0.999 155 G HN 0.712 nan 8.290 nan 0.000 0.548 156 E N 1.941 122.158 120.200 0.028 0.000 2.489 156 E HA 0.448 4.798 4.350 -0.000 0.000 0.232 156 E C -2.224 174.389 176.600 0.022 0.000 0.990 156 E CA -1.795 54.620 56.400 0.024 0.000 0.768 156 E CB 0.932 30.643 29.700 0.019 0.000 1.270 156 E HN 0.431 nan 8.360 nan 0.000 0.423 157 P HA -0.035 nan 4.420 nan 0.000 0.264 157 P C -0.695 176.605 177.300 0.001 0.000 1.183 157 P CA -0.013 63.097 63.100 0.017 0.000 0.763 157 P CB 0.675 32.393 31.700 0.030 0.000 0.807 158 K N 3.648 124.039 120.400 -0.015 0.000 2.234 158 K HA 0.417 4.737 4.320 -0.000 0.000 0.277 158 K C -0.355 176.196 176.600 -0.082 0.000 1.038 158 K CA -0.688 55.580 56.287 -0.031 0.000 0.888 158 K CB 0.316 32.804 32.500 -0.019 0.000 1.091 158 K HN 0.484 nan 8.250 nan 0.000 0.467 159 I N 2.644 123.160 120.570 -0.089 0.000 2.436 159 I HA 0.228 4.398 4.170 -0.000 0.000 0.289 159 I C -0.166 175.872 176.117 -0.132 0.000 1.010 159 I CA -0.530 60.668 61.300 -0.170 0.000 1.098 159 I CB 2.305 40.243 38.000 -0.104 0.000 1.266 159 I HN 0.357 nan 8.210 nan 0.000 0.434 160 T N 6.783 121.229 114.554 -0.180 0.000 2.841 160 T HA 0.648 4.998 4.350 -0.000 0.000 0.283 160 T C -0.440 174.209 174.700 -0.084 0.000 1.000 160 T CA -0.518 61.522 62.100 -0.100 0.000 0.977 160 T CB 1.544 70.365 68.868 -0.078 0.000 0.979 160 T HN 0.253 nan 8.240 nan 0.000 0.446 161 L N 2.272 123.483 121.223 -0.021 0.000 2.342 161 L HA 0.556 4.896 4.340 -0.000 0.000 0.271 161 L C 0.869 177.751 176.870 0.020 0.000 1.008 161 L CA -1.085 53.770 54.840 0.024 0.000 0.818 161 L CB 1.950 44.033 42.059 0.040 0.000 1.296 161 L HN 0.757 nan 8.230 nan 0.000 0.427 162 S N -0.165 115.557 115.700 0.037 0.000 2.569 162 S HA -0.006 4.464 4.470 -0.000 0.000 0.274 162 S C 1.161 175.775 174.600 0.024 0.000 1.353 162 S CA -0.102 58.116 58.200 0.029 0.000 1.023 162 S CB 1.131 64.354 63.200 0.038 0.000 0.876 162 S HN 0.776 nan 8.310 nan 0.000 0.540 163 S N 0.004 115.715 115.700 0.018 0.000 2.406 163 S HA -0.151 4.319 4.470 -0.000 0.000 0.228 163 S C 1.392 176.001 174.600 0.015 0.000 1.020 163 S CA 0.940 59.148 58.200 0.012 0.000 0.965 163 S CB -0.685 62.521 63.200 0.010 0.000 0.798 163 S HN 0.827 nan 8.310 nan 0.000 0.488 164 D N 1.343 121.757 120.400 0.024 0.000 2.097 164 D HA -0.084 4.556 4.640 -0.000 0.000 0.195 164 D C 2.016 178.342 176.300 0.042 0.000 0.989 164 D CA 1.090 55.109 54.000 0.032 0.000 0.827 164 D CB -0.162 40.661 40.800 0.037 0.000 0.966 164 D HN 0.352 nan 8.370 nan 0.000 0.456 165 L N 1.013 122.264 121.223 0.046 0.000 1.971 165 L HA -0.249 4.090 4.340 -0.000 0.000 0.215 165 L C 2.637 179.502 176.870 -0.007 0.000 1.072 165 L CA 2.158 57.027 54.840 0.048 0.000 0.758 165 L CB -0.586 41.504 42.059 0.052 0.000 0.889 165 L HN 0.121 nan 8.230 nan 0.000 0.433 166 S N -1.683 114.010 115.700 -0.012 0.000 2.419 166 S HA -0.186 4.284 4.470 -0.000 0.000 0.233 166 S C 2.053 176.624 174.600 -0.049 0.000 1.016 166 S CA 1.282 59.457 58.200 -0.041 0.000 0.974 166 S CB -0.407 62.779 63.200 -0.024 0.000 0.786 166 S HN 0.547 nan 8.310 nan 0.000 0.492 167 S N 2.176 117.864 115.700 -0.020 0.000 2.368 167 S HA 0.029 4.499 4.470 -0.000 0.000 0.224 167 S C 2.134 176.722 174.600 -0.019 0.000 1.029 167 S CA 1.038 59.230 58.200 -0.013 0.000 0.988 167 S CB -0.784 62.420 63.200 0.007 0.000 0.838 167 S HN 0.679 nan 8.310 nan 0.000 0.462 168 A N 1.574 124.394 122.820 -0.000 0.000 1.902 168 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 168 A C 2.241 179.725 177.584 -0.167 0.000 1.181 168 A CA 1.465 53.523 52.037 0.034 0.000 0.623 168 A CB -0.845 18.283 19.000 0.214 0.000 0.818 168 A HN 0.586 nan 8.150 nan 0.000 0.443 169 L N -1.112 119.919 121.223 -0.319 0.000 2.141 169 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 169 L C 2.624 179.347 176.870 -0.245 0.000 1.094 169 L CA 1.743 56.301 54.840 -0.470 0.000 0.763 169 L CB -0.424 41.417 42.059 -0.364 0.000 0.908 169 L HN 0.578 nan 8.230 nan 0.000 0.437 170 E N 0.461 120.578 120.200 -0.137 0.000 2.072 170 E HA -0.207 4.143 4.350 -0.000 0.000 0.190 170 E C 2.149 178.715 176.600 -0.056 0.000 0.982 170 E CA 1.011 57.364 56.400 -0.079 0.000 0.803 170 E CB 0.217 29.888 29.700 -0.049 0.000 0.755 170 E HN 0.316 nan 8.360 nan 0.000 0.453 171 K N 0.323 120.699 120.400 -0.040 0.000 2.097 171 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 171 K C 1.835 178.436 176.600 0.001 0.000 1.050 171 K CA 1.520 57.803 56.287 -0.006 0.000 0.938 171 K CB -0.066 32.446 32.500 0.019 0.000 0.718 171 K HN 0.132 nan 8.250 nan 0.000 0.442 172 D N -0.112 120.278 120.400 -0.016 0.000 2.097 172 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 172 D C 1.871 178.168 176.300 -0.005 0.000 0.984 172 D CA 1.175 55.189 54.000 0.024 0.000 0.826 172 D CB -0.025 40.801 40.800 0.043 0.000 0.973 172 D HN -0.059 nan 8.370 nan 0.000 0.460 173 S N -1.085 114.583 115.700 -0.054 0.000 2.440 173 S HA -0.092 4.378 4.470 -0.000 0.000 0.238 173 S C 2.058 176.648 174.600 -0.017 0.000 1.010 173 S CA 1.241 59.418 58.200 -0.039 0.000 0.972 173 S CB -0.895 62.269 63.200 -0.059 0.000 0.774 173 S HN 0.486 nan 8.310 nan 0.000 0.501 174 G N 1.719 110.511 108.800 -0.013 0.000 2.545 174 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.222 174 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.222 174 G C 0.487 175.388 174.900 0.002 0.000 1.126 174 G CA 1.362 46.460 45.100 -0.004 0.000 0.754 174 G HN 0.748 nan 8.290 nan 0.000 0.583 184 P HA 0.070 nan 4.420 nan 0.000 0.239 184 P C 1.558 178.868 177.300 0.017 0.000 1.184 184 P CA 0.733 63.841 63.100 0.013 0.000 0.760 184 P CB -0.117 31.591 31.700 0.012 0.000 0.884 185 L N -1.617 119.616 121.223 0.016 0.000 2.270 185 L HA 0.119 4.459 4.340 -0.000 0.000 0.210 185 L C 2.308 179.196 176.870 0.030 0.000 1.104 185 L CA 1.032 55.885 54.840 0.020 0.000 0.804 185 L CB -0.705 41.362 42.059 0.014 0.000 0.937 185 L HN -0.239 nan 8.230 nan 0.000 0.450 186 K N 0.303 120.719 120.400 0.027 0.000 2.144 186 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 186 K C 1.721 178.344 176.600 0.038 0.000 1.047 186 K CA 2.279 58.585 56.287 0.032 0.000 0.927 186 K CB -0.245 32.270 32.500 0.025 0.000 0.716 186 K HN 0.491 nan 8.250 nan 0.000 0.454 187 T N 1.078 115.652 114.554 0.033 0.000 2.985 187 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 187 T C 1.496 176.223 174.700 0.045 0.000 1.076 187 T CA 0.747 62.869 62.100 0.036 0.000 1.135 187 T CB -0.034 68.851 68.868 0.028 0.000 0.890 187 T HN 0.148 nan 8.240 nan 0.000 0.480 188 L N 1.431 122.681 121.223 0.044 0.000 2.044 188 L HA 0.191 4.531 4.340 -0.000 0.000 0.205 188 L C 2.437 179.353 176.870 0.077 0.000 1.075 188 L CA 1.647 56.517 54.840 0.050 0.000 0.747 188 L CB -0.572 41.509 42.059 0.037 0.000 0.903 188 L HN 0.002 nan 8.230 nan 0.000 0.435 189 R N -0.775 119.775 120.500 0.084 0.000 2.091 189 R HA -0.258 4.082 4.340 -0.000 0.000 0.238 189 R C 2.370 178.741 176.300 0.118 0.000 1.136 189 R CA 2.092 58.263 56.100 0.118 0.000 0.959 189 R CB -0.201 30.157 30.300 0.097 0.000 0.856 189 R HN 0.688 nan 8.270 nan 0.000 0.437 190 Q N -0.585 119.268 119.800 0.088 0.000 2.096 190 Q HA -0.035 4.305 4.340 -0.000 0.000 0.197 190 Q C 1.852 177.905 176.000 0.089 0.000 0.964 190 Q CA 1.425 57.278 55.803 0.084 0.000 0.838 190 Q CB -0.142 28.634 28.738 0.063 0.000 0.906 190 Q HN 0.328 nan 8.270 nan 0.000 0.444 191 A N 0.998 123.867 122.820 0.082 0.000 1.940 191 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 191 A C 2.331 179.977 177.584 0.104 0.000 1.176 191 A CA 1.736 53.823 52.037 0.084 0.000 0.631 191 A CB -1.084 17.957 19.000 0.069 0.000 0.814 191 A HN 0.609 nan 8.150 nan 0.000 0.446 192 A N -0.416 122.479 122.820 0.124 0.000 1.873 192 A HA -0.014 4.306 4.320 -0.000 0.000 0.215 192 A C 2.035 179.672 177.584 0.089 0.000 1.186 192 A CA 1.576 53.708 52.037 0.159 0.000 0.616 192 A CB -0.528 18.625 19.000 0.254 0.000 0.823 192 A HN 0.410 nan 8.150 nan 0.000 0.442 193 I N -0.410 120.223 120.570 0.106 0.000 2.179 193 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 193 I C 2.546 178.718 176.117 0.092 0.000 1.088 193 I CA 1.196 62.547 61.300 0.086 0.000 1.357 193 I CB -0.441 37.625 38.000 0.109 0.000 1.051 193 I HN 0.401 nan 8.210 nan 0.000 0.409 194 c N 0.081 118.756 118.600 0.125 0.000 2.413 194 c HA -0.201 4.369 4.570 -0.000 0.000 0.276 194 c C 2.781 176.975 174.090 0.172 0.000 1.248 194 c CA 0.834 57.273 56.329 0.182 0.000 1.742 194 c CB -0.911 41.698 42.510 0.165 0.000 2.017 194 c HN 0.383 nan 8.230 nan 0.000 0.481 195 K N 0.899 121.366 120.400 0.111 0.000 2.025 195 K HA 0.008 4.327 4.320 -0.000 0.000 0.207 195 K C 1.633 178.242 176.600 0.016 0.000 1.049 195 K CA 1.307 57.642 56.287 0.081 0.000 0.933 195 K CB -0.449 32.099 32.500 0.079 0.000 0.714 195 K HN 0.461 nan 8.250 nan 0.000 0.438 196 I N 0.318 120.863 120.570 -0.041 0.000 2.208 196 I HA -0.339 3.831 4.170 -0.000 0.000 0.245 196 I C 2.200 178.261 176.117 -0.093 0.000 1.097 196 I CA 1.412 62.642 61.300 -0.116 0.000 1.363 196 I CB -0.416 37.468 38.000 -0.194 0.000 1.051 196 I HN 0.158 nan 8.210 nan 0.000 0.413 197 A N 0.219 123.018 122.820 -0.035 0.000 1.902 197 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 197 A C 2.353 179.771 177.584 -0.276 0.000 1.181 197 A CA 1.992 53.989 52.037 -0.066 0.000 0.623 197 A CB -0.677 18.409 19.000 0.144 0.000 0.818 197 A HN 0.534 nan 8.150 nan 0.000 0.443 198 E N -0.134 119.945 120.200 -0.202 0.000 2.153 198 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 198 E C 2.051 178.565 176.600 -0.144 0.000 0.988 198 E CA 0.937 57.183 56.400 -0.257 0.000 0.811 198 E CB -0.218 29.545 29.700 0.105 0.000 0.746 198 E HN 0.549 nan 8.360 nan 0.000 0.466 199 A N 0.501 123.263 122.820 -0.097 0.000 1.898 199 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 199 A C 2.471 179.995 177.584 -0.099 0.000 1.181 199 A CA 1.157 53.157 52.037 -0.061 0.000 0.620 199 A CB -0.845 18.122 19.000 -0.055 0.000 0.819 199 A HN 0.509 nan 8.150 nan 0.000 0.442 200 C N -1.920 117.258 119.300 -0.204 0.000 2.398 200 C HA -0.168 4.292 4.460 -0.000 0.000 0.276 200 C C 2.473 177.213 174.990 -0.417 0.000 1.222 200 C CA 1.088 59.913 59.018 -0.323 0.000 1.746 200 C CB -1.718 25.732 27.740 -0.484 0.000 2.039 200 C HN 0.706 nan 8.230 nan 0.000 0.470 201 Y N 0.380 120.545 120.300 -0.225 0.000 2.439 201 Y HA 0.039 4.589 4.550 -0.000 0.000 0.292 201 Y C 2.243 178.114 175.900 -0.048 0.000 1.130 201 Y CA 0.843 58.840 58.100 -0.171 0.000 1.254 201 Y CB -0.526 37.728 38.460 -0.343 0.000 1.000 201 Y HN 0.303 nan 8.280 nan 0.000 0.554 202 I N -1.436 119.170 120.570 0.060 0.000 2.286 202 I HA -0.333 3.837 4.170 -0.000 0.000 0.248 202 I C 2.487 178.675 176.117 0.118 0.000 1.115 202 I CA 1.312 62.674 61.300 0.103 0.000 1.392 202 I CB -0.314 37.754 38.000 0.113 0.000 1.065 202 I HN 0.065 nan 8.210 nan 0.000 0.418 203 S N -0.085 115.689 115.700 0.123 0.000 2.355 203 S HA -0.124 4.346 4.470 -0.000 0.000 0.222 203 S C 2.092 176.747 174.600 0.091 0.000 1.031 203 S CA 1.050 59.366 58.200 0.193 0.000 0.993 203 S CB -0.103 63.238 63.200 0.235 0.000 0.859 203 S HN 0.191 nan 8.310 nan 0.000 0.453 204 V N 1.398 121.335 119.914 0.037 0.000 2.255 204 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 204 V C 2.284 178.448 176.094 0.116 0.000 1.051 204 V CA 1.793 64.140 62.300 0.079 0.000 1.018 204 V CB -0.643 31.258 31.823 0.129 0.000 0.641 204 V HN 0.355 nan 8.190 nan 0.000 0.445 205 V N -0.133 119.852 119.914 0.118 0.000 2.515 205 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 205 V C 2.413 178.465 176.094 -0.070 0.000 1.058 205 V CA 2.038 64.365 62.300 0.044 0.000 1.064 205 V CB -1.011 30.839 31.823 0.046 0.000 0.675 205 V HN 0.726 nan 8.190 nan 0.000 0.461 206 H N 1.155 120.107 119.070 -0.196 0.000 2.353 206 H HA -0.208 4.348 4.556 -0.000 0.000 0.298 206 H C 2.166 177.305 175.328 -0.314 0.000 1.103 206 H CA 2.286 58.108 56.048 -0.378 0.000 1.293 206 H CB 0.012 29.286 29.762 -0.813 0.000 1.372 206 H HN 0.393 nan 8.280 nan 0.000 0.501 207 N N 0.766 119.398 118.700 -0.112 0.000 2.106 207 N HA -0.088 4.652 4.740 -0.000 0.000 0.188 207 N C 2.406 178.015 175.510 0.164 0.000 1.029 207 N CA 1.160 54.229 53.050 0.032 0.000 0.848 207 N CB -0.422 38.148 38.487 0.139 0.000 1.007 207 N HN 0.435 nan 8.380 nan 0.000 0.423 208 I N 0.863 121.517 120.570 0.140 0.000 2.194 208 I HA -0.276 3.894 4.170 -0.000 0.000 0.246 208 I C 2.551 178.597 176.117 -0.118 0.000 1.093 208 I CA 1.064 62.390 61.300 0.043 0.000 1.355 208 I CB -0.216 37.806 38.000 0.038 0.000 1.046 208 I HN 0.156 nan 8.210 nan 0.000 0.413 209 R N 1.289 121.667 120.500 -0.202 0.000 2.115 209 R HA -0.144 4.196 4.340 -0.000 0.000 0.230 209 R C 2.320 178.487 176.300 -0.222 0.000 1.111 209 R CA 1.384 57.336 56.100 -0.247 0.000 0.976 209 R CB -0.154 29.961 30.300 -0.308 0.000 0.870 209 R HN 0.352 nan 8.270 nan 0.000 0.445 210 A N 0.750 123.406 122.820 -0.273 0.000 1.898 210 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 210 A C 2.186 179.725 177.584 -0.076 0.000 1.181 210 A CA 1.736 53.657 52.037 -0.192 0.000 0.620 210 A CB -0.728 18.157 19.000 -0.192 0.000 0.819 210 A HN 0.610 nan 8.150 nan 0.000 0.442 211 S N 0.551 116.205 115.700 -0.077 0.000 2.374 211 S HA -0.115 4.355 4.470 -0.000 0.000 0.227 211 S C 1.976 176.607 174.600 0.051 0.000 1.037 211 S CA 1.575 59.681 58.200 -0.157 0.000 1.024 211 S CB -0.794 62.041 63.200 -0.607 0.000 0.861 211 S HN 1.042 nan 8.310 nan 0.000 0.456 212 A N 0.885 123.755 122.820 0.083 0.000 2.209 212 A HA 0.214 4.534 4.320 -0.000 0.000 0.212 212 A C 2.092 179.813 177.584 0.228 0.000 1.158 212 A CA 1.100 53.274 52.037 0.228 0.000 0.742 212 A CB -0.391 18.663 19.000 0.091 0.000 0.790 212 A HN 0.485 nan 8.150 nan 0.000 0.472 213 K N -0.610 119.829 120.400 0.066 0.000 2.243 213 K HA 0.274 4.594 4.320 -0.000 0.000 0.201 213 K C 1.428 178.008 176.600 -0.032 0.000 1.051 213 K CA 0.692 56.950 56.287 -0.047 0.000 0.970 213 K CB -0.106 32.335 32.500 -0.098 0.000 0.755 213 K HN 0.529 nan 8.250 nan 0.000 0.465 214 I N -0.199 120.391 120.570 0.033 0.000 2.512 214 I HA -0.050 4.119 4.170 -0.000 0.000 0.247 214 I C -0.057 176.089 176.117 0.049 0.000 1.094 214 I CA 0.081 61.366 61.300 -0.025 0.000 1.427 214 I CB 0.271 38.153 38.000 -0.197 0.000 1.149 214 I HN -0.028 nan 8.210 nan 0.000 0.438 215 L N 1.501 122.731 121.223 0.012 0.000 2.375 215 L HA 0.318 4.658 4.340 -0.000 0.000 0.271 215 L C -2.223 174.647 176.870 0.000 0.000 1.107 215 L CA -2.225 52.560 54.840 -0.092 0.000 0.806 215 L CB -0.555 41.241 42.059 -0.439 0.000 1.146 215 L HN -0.172 nan 8.230 nan 0.000 0.447 216 P HA 0.144 nan 4.420 nan 0.000 0.275 216 P C 0.032 177.256 177.300 -0.126 0.000 1.228 216 P CA -0.234 62.596 63.100 -0.451 0.000 0.786 216 P CB 0.657 32.165 31.700 -0.320 0.000 0.927 217 A N 2.401 125.102 122.820 -0.198 0.000 1.948 217 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 217 A C 2.190 179.876 177.584 0.170 0.000 1.177 217 A CA 2.326 54.303 52.037 -0.100 0.000 0.636 217 A CB -1.764 16.724 19.000 -0.855 0.000 0.815 217 A HN 0.540 nan 8.150 nan 0.000 0.449 218 S N 0.505 116.217 115.700 0.020 0.000 2.435 218 S HA -0.274 4.196 4.470 -0.000 0.000 0.250 218 S C 2.022 176.664 174.600 0.070 0.000 1.065 218 S CA 2.099 60.333 58.200 0.057 0.000 1.243 218 S CB -0.817 62.363 63.200 -0.033 0.000 1.158 218 S HN 0.759 nan 8.310 nan 0.000 0.430 219 S N 0.654 116.315 115.700 -0.065 0.000 2.512 219 S HA -0.082 4.387 4.470 -0.000 0.000 0.253 219 S C 1.190 175.600 174.600 -0.316 0.000 0.984 219 S CA 1.016 59.096 58.200 -0.200 0.000 0.962 219 S CB -0.493 62.511 63.200 -0.326 0.000 0.747 219 S HN 0.434 nan 8.310 nan 0.000 0.525 220 F N -0.167 119.669 119.950 -0.191 0.000 2.698 220 F HA 0.364 4.891 4.527 -0.000 0.000 0.295 220 F C 0.121 175.536 175.800 -0.642 0.000 1.124 220 F CA -0.096 57.630 58.000 -0.456 0.000 1.426 220 F CB 0.275 38.922 39.000 -0.590 0.000 1.120 220 F HN 0.062 nan 8.300 nan 0.000 0.583 221 F N 0.131 120.168 119.950 0.145 0.000 2.553 221 F HA 0.279 4.806 4.527 -0.000 0.000 0.335 221 F C 1.148 176.965 175.800 0.029 0.000 1.148 221 F CA -1.617 56.433 58.000 0.084 0.000 0.963 221 F CB 0.955 40.015 39.000 0.100 0.000 1.217 221 F HN -0.149 nan 8.300 nan 0.000 0.441 222 E N 1.879 122.188 120.200 0.182 0.000 2.136 222 E HA -0.289 4.061 4.350 -0.000 0.000 0.208 222 E C 0.351 177.011 176.600 0.100 0.000 1.035 222 E CA 1.636 58.097 56.400 0.103 0.000 0.838 222 E CB -0.261 29.485 29.700 0.077 0.000 0.748 222 E HN 0.728 nan 8.360 nan 0.000 0.459 223 N N 0.000 118.774 118.700 0.124 0.000 1.763 223 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 223 N CA 0.000 53.089 53.050 0.065 0.000 0.885 223 N CB 0.000 38.501 38.487 0.023 0.000 1.341 223 N HN 0.000 nan 8.380 nan 0.000 0.667