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 1pkq_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIELTQSPSS LAVSAGEKVT MScKSSQSLK NYLAWYQQKP GLPPKLLIYG DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTISSVQA EDLAVYYcQN DHSYPLTFGA DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.322 176.300 0.036 0.000 2.045 1 D CA 0.000 54.020 54.000 0.033 0.000 0.868 1 D CB 0.000 40.813 40.800 0.022 0.000 0.688 2 I N 1.639 122.233 120.570 0.038 0.000 2.353 2 I HA 0.282 4.452 4.170 0.000 0.000 0.293 2 I C 0.156 176.287 176.117 0.023 0.000 0.992 2 I CA -0.469 60.854 61.300 0.038 0.000 1.268 2 I CB 1.168 39.198 38.000 0.049 0.000 1.387 2 I HN 0.206 nan 8.210 nan 0.000 0.478 3 E N 6.282 126.499 120.200 0.027 0.000 2.202 3 E HA 0.601 4.951 4.350 0.000 0.000 0.272 3 E C -1.392 175.225 176.600 0.028 0.000 0.951 3 E CA -0.840 55.576 56.400 0.026 0.000 0.813 3 E CB 2.304 32.023 29.700 0.032 0.000 1.151 3 E HN 0.285 nan 8.360 nan 0.000 0.398 4 L N 1.668 122.908 121.223 0.028 0.000 2.356 4 L HA 0.326 4.666 4.340 0.000 0.000 0.277 4 L C -0.470 176.435 176.870 0.058 0.000 0.996 4 L CA -0.315 54.542 54.840 0.029 0.000 0.822 4 L CB 2.105 44.157 42.059 -0.012 0.000 1.256 4 L HN 0.462 nan 8.230 nan 0.000 0.413 5 T N 2.886 117.482 114.554 0.070 0.000 2.770 5 T HA 0.427 4.777 4.350 0.000 0.000 0.297 5 T C -0.331 174.438 174.700 0.115 0.000 0.997 5 T CA -0.574 61.579 62.100 0.088 0.000 0.949 5 T CB 0.699 69.613 68.868 0.077 0.000 0.941 5 T HN 0.432 nan 8.240 nan 0.000 0.457 6 Q N 2.032 121.915 119.800 0.138 0.000 2.222 6 Q HA 0.707 5.047 4.340 0.000 0.000 0.252 6 Q C -0.427 175.667 176.000 0.157 0.000 0.926 6 Q CA -0.804 55.109 55.803 0.183 0.000 0.899 6 Q CB 1.715 30.593 28.738 0.233 0.000 1.250 6 Q HN 0.800 nan 8.270 nan 0.000 0.441 7 S N 0.585 116.384 115.700 0.164 0.000 2.542 7 S HA 0.504 4.974 4.470 0.000 0.000 0.276 7 S C -2.994 171.672 174.600 0.111 0.000 1.148 7 S CA -1.372 56.901 58.200 0.121 0.000 0.886 7 S CB 1.463 64.722 63.200 0.098 0.000 1.109 7 S HN 0.254 nan 8.310 nan 0.000 0.458 8 P HA 0.212 nan 4.420 nan 0.000 0.271 8 P C 1.036 178.388 177.300 0.086 0.000 1.233 8 P CA -0.402 62.740 63.100 0.070 0.000 0.789 8 P CB 0.417 32.147 31.700 0.050 0.000 0.951 9 S N -0.831 114.916 115.700 0.078 0.000 2.515 9 S HA 0.053 4.524 4.470 0.000 0.000 0.231 9 S C 0.378 175.026 174.600 0.080 0.000 0.987 9 S CA 0.696 58.947 58.200 0.085 0.000 0.936 9 S CB -0.826 62.419 63.200 0.074 0.000 0.766 9 S HN 0.634 nan 8.310 nan 0.000 0.528 10 S N 0.134 115.876 115.700 0.070 0.000 2.678 10 S HA 0.560 5.030 4.470 0.000 0.000 0.290 10 S C -1.214 173.419 174.600 0.054 0.000 1.047 10 S CA -1.022 57.218 58.200 0.067 0.000 0.851 10 S CB 0.463 63.702 63.200 0.066 0.000 1.058 10 S HN 1.015 nan 8.310 nan 0.000 0.451 11 L N -0.658 120.594 121.223 0.049 0.000 2.469 11 L HA 1.089 5.429 4.340 0.000 0.000 0.256 11 L C -0.866 176.028 176.870 0.041 0.000 1.006 11 L CA -1.316 53.546 54.840 0.037 0.000 0.832 11 L CB 1.508 43.577 42.059 0.017 0.000 1.421 11 L HN 1.180 nan 8.230 nan 0.000 0.410 12 A N 1.547 124.391 122.820 0.040 0.000 2.355 12 A HA 0.898 5.218 4.320 0.000 0.000 0.317 12 A C -0.549 177.052 177.584 0.028 0.000 1.094 12 A CA -0.169 51.898 52.037 0.050 0.000 0.764 12 A CB 1.791 20.838 19.000 0.078 0.000 1.230 12 A HN 1.550 nan 8.150 nan 0.000 0.448 13 V N -0.350 119.574 119.914 0.016 0.000 3.167 13 V HA 0.915 5.035 4.120 0.000 0.000 0.310 13 V C -0.216 175.872 176.094 -0.010 0.000 1.207 13 V CA -0.574 61.723 62.300 -0.006 0.000 1.059 13 V CB 1.552 33.356 31.823 -0.032 0.000 1.079 13 V HN 0.867 nan 8.190 nan 0.000 0.446 14 S N 0.703 116.388 115.700 -0.025 0.000 2.681 14 S HA 0.843 5.313 4.470 0.000 0.000 0.299 14 S C 0.239 174.811 174.600 -0.047 0.000 1.113 14 S CA -0.079 58.099 58.200 -0.037 0.000 1.013 14 S CB 1.482 64.661 63.200 -0.035 0.000 1.076 14 S HN 1.667 nan 8.310 nan 0.000 0.534 15 A N 0.432 123.220 122.820 -0.053 0.000 2.548 15 A HA 0.487 4.807 4.320 0.000 0.000 0.247 15 A C 1.452 179.004 177.584 -0.052 0.000 1.067 15 A CA 0.497 52.502 52.037 -0.053 0.000 0.757 15 A CB -1.253 17.716 19.000 -0.051 0.000 0.996 15 A HN 1.805 nan 8.150 nan 0.000 0.504 16 G N 1.689 110.453 108.800 -0.060 0.000 2.213 16 G HA2 -0.192 3.768 3.960 0.000 0.000 0.236 16 G HA3 -0.192 3.768 3.960 0.000 0.000 0.236 16 G C 0.164 175.024 174.900 -0.067 0.000 0.991 16 G CA 0.389 45.452 45.100 -0.061 0.000 0.629 16 G HN 0.838 nan 8.290 nan 0.000 0.517 17 E N 0.599 120.759 120.200 -0.067 0.000 2.371 17 E HA 0.433 4.783 4.350 0.000 0.000 0.257 17 E C 0.347 176.893 176.600 -0.091 0.000 1.134 17 E CA -0.377 55.982 56.400 -0.067 0.000 0.919 17 E CB 0.756 30.423 29.700 -0.055 0.000 1.025 17 E HN 0.288 nan 8.360 nan 0.000 0.438 18 K N 1.299 121.647 120.400 -0.088 0.000 2.174 18 K HA 0.340 4.660 4.320 0.000 0.000 0.275 18 K C -1.230 175.301 176.600 -0.114 0.000 1.015 18 K CA -0.405 55.816 56.287 -0.110 0.000 0.933 18 K CB 1.296 33.741 32.500 -0.091 0.000 1.025 18 K HN 0.220 nan 8.250 nan 0.000 0.463 19 V N 2.784 122.606 119.914 -0.152 0.000 2.876 19 V HA 0.495 4.615 4.120 0.000 0.000 0.312 19 V C -1.385 174.606 176.094 -0.172 0.000 1.085 19 V CA -0.292 61.917 62.300 -0.152 0.000 0.945 19 V CB 2.450 34.163 31.823 -0.183 0.000 1.017 19 V HN 0.928 nan 8.190 nan 0.000 0.428 20 T N 7.658 122.131 114.554 -0.136 0.000 2.879 20 T HA 0.581 4.931 4.350 0.000 0.000 0.290 20 T C -0.656 173.981 174.700 -0.105 0.000 0.993 20 T CA -0.312 61.711 62.100 -0.128 0.000 0.975 20 T CB 1.130 69.953 68.868 -0.074 0.000 0.981 20 T HN 0.640 nan 8.240 nan 0.000 0.439 21 M N 2.424 121.937 119.600 -0.146 0.000 2.364 21 M HA 0.522 5.002 4.480 0.000 0.000 0.334 21 M C 0.171 176.551 176.300 0.133 0.000 1.107 21 M CA -0.782 54.486 55.300 -0.054 0.000 0.988 21 M CB 2.038 34.528 32.600 -0.185 0.000 1.673 21 M HN 0.522 nan 8.290 nan 0.000 0.441 22 S N 1.665 117.502 115.700 0.228 0.000 2.565 22 S HA 0.665 5.135 4.470 0.000 0.000 0.290 22 S C -1.155 173.681 174.600 0.394 0.000 1.150 22 S CA -0.523 57.855 58.200 0.297 0.000 1.058 22 S CB 1.381 64.686 63.200 0.174 0.000 1.032 22 S HN 0.928 nan 8.310 nan 0.000 0.510 23 c N 5.363 124.180 118.600 0.361 0.000 2.705 23 c HA 0.597 5.167 4.570 0.000 0.000 0.369 23 c C -1.514 172.703 174.090 0.211 0.000 1.069 23 c CA -0.611 55.848 56.329 0.216 0.000 1.260 23 c CB -0.068 42.429 42.510 -0.021 0.000 1.764 23 c HN 0.994 nan 8.230 nan 0.000 0.469 24 K N 4.227 124.717 120.400 0.149 0.000 2.450 24 K HA 0.452 4.772 4.320 0.000 0.000 0.257 24 K C -0.277 176.388 176.600 0.109 0.000 0.953 24 K CA -0.032 56.337 56.287 0.137 0.000 0.844 24 K CB 1.983 34.540 32.500 0.094 0.000 1.103 24 K HN 0.657 nan 8.250 nan 0.000 0.429 25 S N 1.124 116.906 115.700 0.137 0.000 2.580 25 S HA 0.023 4.493 4.470 0.000 0.000 0.274 25 S C 1.345 175.987 174.600 0.071 0.000 1.329 25 S CA -0.328 57.932 58.200 0.099 0.000 1.036 25 S CB 0.939 64.218 63.200 0.132 0.000 0.919 25 S HN 0.675 nan 8.310 nan 0.000 0.515 26 S N 3.274 119.007 115.700 0.054 0.000 2.489 26 S HA 0.141 4.611 4.470 0.000 0.000 0.228 26 S C 0.538 175.163 174.600 0.042 0.000 0.995 26 S CA 0.131 58.357 58.200 0.043 0.000 0.934 26 S CB -0.241 62.982 63.200 0.038 0.000 0.771 26 S HN 0.802 nan 8.310 nan 0.000 0.522 27 Q N 0.193 120.022 119.800 0.049 0.000 2.587 27 Q HA 0.517 4.857 4.340 0.000 0.000 0.293 27 Q C -1.109 174.916 176.000 0.042 0.000 1.083 27 Q CA -0.794 55.037 55.803 0.046 0.000 0.792 27 Q CB 1.801 30.575 28.738 0.060 0.000 1.484 27 Q HN 0.228 nan 8.270 nan 0.000 0.446 28 S N -0.160 115.554 115.700 0.023 0.000 2.580 28 S HA 0.392 4.862 4.470 0.000 0.000 0.274 28 S C 0.021 174.563 174.600 -0.097 0.000 1.329 28 S CA -0.087 58.109 58.200 -0.006 0.000 1.036 28 S CB 0.277 63.469 63.200 -0.013 0.000 0.919 28 S HN 0.545 nan 8.310 nan 0.000 0.515 29 L N 2.709 123.851 121.223 -0.135 0.000 3.569 29 L HA 0.446 4.786 4.340 0.000 0.000 0.178 29 L C 0.303 176.926 176.870 -0.411 0.000 1.286 29 L CA -0.638 53.955 54.840 -0.412 0.000 0.952 29 L CB -0.549 41.422 42.059 -0.148 0.000 1.540 29 L HN 0.563 nan 8.230 nan 0.000 0.661 30 K N 2.576 122.876 120.400 -0.166 0.000 2.462 30 K HA -0.181 4.139 4.320 0.000 0.000 0.249 30 K C -0.611 175.809 176.600 -0.301 0.000 1.067 30 K CA 0.487 56.633 56.287 -0.235 0.000 1.118 30 K CB -0.343 31.950 32.500 -0.344 0.000 0.712 30 K HN 0.294 nan 8.250 nan 0.000 0.426 31 N N 2.906 121.511 118.700 -0.158 0.000 2.406 31 N HA 0.030 4.770 4.740 0.000 0.000 0.251 31 N C -0.729 174.706 175.510 -0.124 0.000 1.069 31 N CA -0.041 52.967 53.050 -0.070 0.000 0.947 31 N CB 0.356 38.977 38.487 0.223 0.000 1.111 31 N HN 0.296 nan 8.380 nan 0.000 0.497 32 Y N 2.376 122.644 120.300 -0.053 0.000 2.532 32 Y HA 0.175 4.725 4.550 0.000 0.000 0.337 32 Y C 0.148 175.961 175.900 -0.144 0.000 1.274 32 Y CA -0.342 57.738 58.100 -0.033 0.000 1.817 32 Y CB -0.239 38.279 38.460 0.095 0.000 1.769 32 Y HN 0.395 nan 8.280 nan 0.000 0.447 33 L N 1.711 122.874 121.223 -0.099 0.000 2.370 33 L HA 0.944 5.284 4.340 0.000 0.000 0.266 33 L C -0.873 175.881 176.870 -0.193 0.000 1.002 33 L CA -0.719 53.915 54.840 -0.342 0.000 0.818 33 L CB 1.863 43.358 42.059 -0.940 0.000 1.325 33 L HN 0.302 nan 8.230 nan 0.000 0.418 34 A N 3.023 125.728 122.820 -0.193 0.000 2.435 34 A HA 0.759 5.079 4.320 0.000 0.000 0.304 34 A C -2.150 175.401 177.584 -0.056 0.000 1.064 34 A CA -0.426 51.580 52.037 -0.052 0.000 0.727 34 A CB 0.860 19.883 19.000 0.037 0.000 1.284 34 A HN 0.713 nan 8.150 nan 0.000 0.415 35 W N 0.947 122.262 121.300 0.026 0.000 2.471 35 W HA 0.640 5.300 4.660 -0.000 0.000 0.318 35 W C -1.226 175.328 176.519 0.058 0.000 1.034 35 W CA -0.009 57.429 57.345 0.156 0.000 1.224 35 W CB 1.554 31.099 29.460 0.141 0.000 1.335 35 W HN 0.614 nan 8.180 nan 0.000 0.452 36 Y N 1.451 122.028 120.300 0.461 0.000 2.468 36 Y HA 0.373 4.923 4.550 0.000 0.000 0.342 36 Y C 0.054 176.073 175.900 0.198 0.000 1.021 36 Y CA -1.444 56.835 58.100 0.297 0.000 1.079 36 Y CB 1.853 40.492 38.460 0.298 0.000 1.226 36 Y HN 0.303 nan 8.280 nan 0.000 0.460 37 Q N 2.572 122.456 119.800 0.140 0.000 2.316 37 Q HA 0.376 4.716 4.340 0.000 0.000 0.264 37 Q C -1.407 174.510 176.000 -0.139 0.000 0.987 37 Q CA -0.841 54.812 55.803 -0.250 0.000 0.852 37 Q CB 1.470 30.034 28.738 -0.289 0.000 1.287 37 Q HN 0.785 nan 8.270 nan 0.000 0.448 38 Q N 3.684 123.346 119.800 -0.230 0.000 2.347 38 Q HA 0.334 4.674 4.340 0.000 0.000 0.265 38 Q C -1.426 174.501 176.000 -0.122 0.000 1.024 38 Q CA -0.521 55.231 55.803 -0.085 0.000 0.731 38 Q CB 1.216 29.983 28.738 0.048 0.000 1.245 38 Q HN 0.497 nan 8.270 nan 0.000 0.472 39 K N 3.463 123.812 120.400 -0.084 0.000 2.126 39 K HA 0.393 4.713 4.320 0.000 0.000 0.257 39 K C -2.454 174.125 176.600 -0.035 0.000 1.007 39 K CA -1.769 54.479 56.287 -0.064 0.000 0.928 39 K CB 0.657 33.129 32.500 -0.047 0.000 1.013 39 K HN 0.406 nan 8.250 nan 0.000 0.473 40 P HA -0.019 nan 4.420 nan 0.000 0.264 40 P C 0.450 177.742 177.300 -0.013 0.000 1.193 40 P CA 0.826 63.917 63.100 -0.014 0.000 0.763 40 P CB 0.700 32.393 31.700 -0.012 0.000 0.810 41 G N 1.821 110.616 108.800 -0.009 0.000 2.383 41 G HA2 -0.214 3.746 3.960 0.000 0.000 0.229 41 G HA3 -0.214 3.746 3.960 0.000 0.000 0.229 41 G C -0.002 174.890 174.900 -0.013 0.000 1.089 41 G CA 0.163 45.256 45.100 -0.011 0.000 0.640 41 G HN 0.508 nan 8.290 nan 0.000 0.510 42 L N -0.136 121.079 121.223 -0.013 0.000 2.440 42 L HA 0.829 5.169 4.340 0.000 0.000 0.262 42 L C -1.794 175.069 176.870 -0.012 0.000 1.072 42 L CA -2.262 52.570 54.840 -0.013 0.000 0.798 42 L CB -1.468 40.584 42.059 -0.012 0.000 1.307 42 L HN 0.002 nan 8.230 nan 0.000 0.475 43 P HA 0.386 nan 4.420 nan 0.000 0.286 43 P C -2.583 174.725 177.300 0.014 0.000 1.293 43 P CA -1.017 62.076 63.100 -0.012 0.000 0.770 43 P CB -0.545 31.149 31.700 -0.010 0.000 1.206 44 P HA 0.271 nan 4.420 nan 0.000 0.278 44 P C -0.733 176.674 177.300 0.178 0.000 1.238 44 P CA -0.155 63.015 63.100 0.116 0.000 0.794 44 P CB 0.569 32.317 31.700 0.081 0.000 0.955 45 K N 2.375 122.875 120.400 0.168 0.000 2.156 45 K HA 0.479 4.799 4.320 0.000 0.000 0.254 45 K C -1.043 175.622 176.600 0.108 0.000 0.950 45 K CA -0.900 55.448 56.287 0.101 0.000 0.849 45 K CB 0.710 33.210 32.500 0.001 0.000 1.100 45 K HN 0.267 nan 8.250 nan 0.000 0.434 46 L N 6.140 127.352 121.223 -0.019 0.000 2.257 46 L HA 0.238 4.578 4.340 0.000 0.000 0.290 46 L C -0.045 176.741 176.870 -0.141 0.000 1.044 46 L CA 0.182 54.873 54.840 -0.247 0.000 0.810 46 L CB 0.715 42.620 42.059 -0.257 0.000 1.193 46 L HN 0.837 nan 8.230 nan 0.000 0.425 47 L N 5.543 126.694 121.223 -0.120 0.000 2.262 47 L HA 0.287 4.627 4.340 0.000 0.000 0.197 47 L C 0.364 177.247 176.870 0.021 0.000 1.073 47 L CA 0.357 55.144 54.840 -0.088 0.000 0.800 47 L CB -0.072 41.912 42.059 -0.125 0.000 0.987 47 L HN 0.604 nan 8.230 nan 0.000 0.470 48 I N -2.515 118.117 120.570 0.103 0.000 2.656 48 I HA 0.432 4.602 4.170 0.000 0.000 0.292 48 I C -1.279 174.963 176.117 0.208 0.000 1.144 48 I CA -1.014 60.378 61.300 0.153 0.000 1.038 48 I CB 2.170 40.267 38.000 0.161 0.000 1.244 48 I HN -0.050 nan 8.210 nan 0.000 0.420 49 Y N 2.056 122.377 120.300 0.035 0.000 2.598 49 Y HA 0.854 5.404 4.550 0.000 0.000 0.340 49 Y C 0.784 176.733 175.900 0.081 0.000 1.038 49 Y CA -1.347 56.776 58.100 0.038 0.000 1.100 49 Y CB 1.001 39.478 38.460 0.029 0.000 1.281 49 Y HN 1.020 nan 8.280 nan 0.000 0.488 50 G N 0.249 109.170 108.800 0.202 0.000 2.221 50 G HA2 0.070 4.030 3.960 0.000 0.000 0.265 50 G HA3 0.070 4.030 3.960 0.000 0.000 0.265 50 G C 0.945 175.841 174.900 -0.007 0.000 1.041 50 G CA 1.257 46.405 45.100 0.079 0.000 0.807 50 G HN 2.284 nan 8.290 nan 0.000 0.502 51 A N -2.453 120.361 122.820 -0.009 0.000 4.219 51 A HA 0.028 4.348 4.320 0.000 0.000 0.252 51 A C 1.735 179.412 177.584 0.156 0.000 0.737 51 A CA 2.847 54.906 52.037 0.037 0.000 1.245 51 A CB -1.779 17.327 19.000 0.177 0.000 1.105 51 A HN 2.610 nan 8.150 nan 0.000 0.713 52 S N -2.136 113.596 115.700 0.053 0.000 2.787 52 S HA 0.564 5.034 4.470 0.000 0.000 0.140 52 S C -0.532 174.025 174.600 -0.073 0.000 1.240 52 S CA 0.590 58.812 58.200 0.036 0.000 1.163 52 S CB 0.176 63.414 63.200 0.064 0.000 1.652 52 S HN 1.314 nan 8.310 nan 0.000 0.443 53 T N 1.975 116.426 114.554 -0.171 0.000 3.071 53 T HA 0.470 4.820 4.350 0.000 0.000 0.311 53 T C -0.623 173.929 174.700 -0.248 0.000 1.042 53 T CA -0.702 61.211 62.100 -0.311 0.000 1.028 53 T CB 1.513 69.963 68.868 -0.697 0.000 1.068 53 T HN 0.422 nan 8.240 nan 0.000 0.451 54 R N 1.721 122.164 120.500 -0.096 0.000 2.357 54 R HA 0.376 4.716 4.340 0.000 0.000 0.296 54 R C 0.261 176.618 176.300 0.094 0.000 1.052 54 R CA -0.700 55.406 56.100 0.010 0.000 0.988 54 R CB 0.996 31.314 30.300 0.029 0.000 1.025 54 R HN 0.586 nan 8.270 nan 0.000 0.469 55 E N 1.381 121.671 120.200 0.150 0.000 2.392 55 E HA 0.026 4.376 4.350 0.000 0.000 0.259 55 E C -0.633 176.021 176.600 0.090 0.000 1.108 55 E CA 0.068 56.578 56.400 0.182 0.000 0.916 55 E CB 0.747 30.503 29.700 0.094 0.000 0.989 55 E HN 0.418 nan 8.360 nan 0.000 0.432 56 S N 1.648 117.395 115.700 0.077 0.000 2.558 56 S HA 0.307 4.777 4.470 0.000 0.000 0.287 56 S C 1.269 175.886 174.600 0.027 0.000 1.321 56 S CA 0.329 58.557 58.200 0.047 0.000 1.048 56 S CB 0.189 63.410 63.200 0.035 0.000 0.844 56 S HN 0.934 nan 8.310 nan 0.000 0.512 57 G N 0.790 109.605 108.800 0.025 0.000 2.609 57 G HA2 -0.330 3.630 3.960 0.000 0.000 0.235 57 G HA3 -0.330 3.630 3.960 0.000 0.000 0.235 57 G C 0.283 175.193 174.900 0.015 0.000 1.177 57 G CA 0.175 45.285 45.100 0.017 0.000 0.707 57 G HN 0.973 nan 8.290 nan 0.000 0.513 58 V N 3.872 123.785 119.914 -0.002 0.000 2.625 58 V HA 0.246 4.366 4.120 0.000 0.000 0.305 58 V C -1.106 175.025 176.094 0.061 0.000 1.055 58 V CA -0.024 62.261 62.300 -0.026 0.000 1.209 58 V CB 0.389 32.159 31.823 -0.088 0.000 0.877 58 V HN 0.336 nan 8.190 nan 0.000 0.489 59 P HA 0.054 nan 4.420 nan 0.000 0.264 59 P C 0.278 177.718 177.300 0.234 0.000 1.183 59 P CA -0.096 63.125 63.100 0.201 0.000 0.763 59 P CB 0.383 32.246 31.700 0.271 0.000 0.807 60 D N 3.179 123.653 120.400 0.124 0.000 2.351 60 D HA -0.171 4.469 4.640 0.000 0.000 0.216 60 D C 1.438 177.771 176.300 0.056 0.000 0.968 60 D CA 0.820 54.872 54.000 0.086 0.000 0.899 60 D CB -0.561 40.264 40.800 0.042 0.000 0.907 60 D HN 0.524 nan 8.370 nan 0.000 0.514 61 R N -0.109 120.407 120.500 0.027 0.000 2.285 61 R HA -0.006 4.334 4.340 0.000 0.000 0.213 61 R C 0.059 176.217 176.300 -0.238 0.000 1.068 61 R CA 0.272 56.296 56.100 -0.127 0.000 1.004 61 R CB -0.582 29.595 30.300 -0.205 0.000 0.873 61 R HN 0.021 nan 8.270 nan 0.000 0.467 62 F N 1.959 121.879 119.950 -0.051 0.000 2.411 62 F HA 0.314 4.841 4.527 0.000 0.000 0.350 62 F C -0.001 175.752 175.800 -0.078 0.000 1.114 62 F CA -0.109 57.845 58.000 -0.077 0.000 1.135 62 F CB 1.813 40.786 39.000 -0.045 0.000 1.120 62 F HN -0.052 nan 8.300 nan 0.000 0.495 63 T N 0.701 115.279 114.554 0.039 0.000 2.993 63 T HA 0.655 5.005 4.350 0.000 0.000 0.312 63 T C -0.394 174.286 174.700 -0.034 0.000 1.115 63 T CA -1.066 61.039 62.100 0.009 0.000 1.027 63 T CB 1.626 70.483 68.868 -0.018 0.000 1.116 63 T HN 0.794 nan 8.240 nan 0.000 0.464 64 G N 1.252 110.063 108.800 0.019 0.000 2.574 64 G HA2 0.602 4.562 3.960 0.000 0.000 0.306 64 G HA3 0.602 4.562 3.960 0.000 0.000 0.306 64 G C -0.295 174.702 174.900 0.162 0.000 1.334 64 G CA -0.635 44.510 45.100 0.076 0.000 0.954 64 G HN 0.984 nan 8.290 nan 0.000 0.500 65 S N 1.257 117.067 115.700 0.184 0.000 2.751 65 S HA 0.996 5.466 4.470 0.000 0.000 0.310 65 S C 0.280 175.041 174.600 0.268 0.000 1.128 65 S CA -0.049 58.255 58.200 0.173 0.000 0.931 65 S CB 2.078 65.326 63.200 0.079 0.000 1.177 65 S HN 2.378 nan 8.310 nan 0.000 0.530 66 G N -0.373 108.509 108.800 0.136 0.000 2.354 66 G HA2 0.469 4.429 3.960 0.000 0.000 0.582 66 G HA3 0.469 4.429 3.960 0.000 0.000 0.582 66 G C -0.527 174.254 174.900 -0.198 0.000 1.316 66 G CA 0.207 45.261 45.100 -0.076 0.000 0.995 66 G HN 2.499 nan 8.290 nan 0.000 0.573 67 S N -1.904 113.383 115.700 -0.689 0.000 2.701 67 S HA 0.866 5.336 4.470 0.000 0.000 0.267 67 S C 1.092 175.379 174.600 -0.522 0.000 1.034 67 S CA 0.747 58.678 58.200 -0.449 0.000 0.867 67 S CB 0.812 63.933 63.200 -0.131 0.000 1.123 67 S HN 3.362 nan 8.310 nan 0.000 0.470 68 G N 1.179 109.829 108.800 -0.249 0.000 2.523 68 G HA2 -0.159 3.801 3.960 0.000 0.000 0.271 68 G HA3 -0.159 3.801 3.960 0.000 0.000 0.271 68 G C 0.659 175.461 174.900 -0.163 0.000 1.146 68 G CA 1.102 46.097 45.100 -0.175 0.000 0.961 68 G HN 2.354 nan 8.290 nan 0.000 0.549 69 T N -1.685 112.776 114.554 -0.155 0.000 3.085 69 T HA 0.511 4.861 4.350 0.000 0.000 0.264 69 T C -0.257 174.397 174.700 -0.077 0.000 1.019 69 T CA 1.000 63.080 62.100 -0.033 0.000 0.910 69 T CB 0.548 69.419 68.868 0.005 0.000 1.059 69 T HN 0.485 nan 8.240 nan 0.000 0.542 70 D N 0.836 121.019 120.400 -0.363 0.000 2.593 70 D HA 0.643 5.283 4.640 0.000 0.000 0.251 70 D C -0.994 174.951 176.300 -0.592 0.000 1.140 70 D CA -0.422 53.412 54.000 -0.277 0.000 0.855 70 D CB 1.215 41.930 40.800 -0.141 0.000 1.267 70 D HN 0.196 nan 8.370 nan 0.000 0.532 71 F N -0.074 119.939 119.950 0.104 0.000 2.654 71 F HA 0.751 5.278 4.527 0.000 0.000 0.334 71 F C 0.509 176.478 175.800 0.282 0.000 1.078 71 F CA -0.939 57.170 58.000 0.182 0.000 0.986 71 F CB 2.365 41.490 39.000 0.207 0.000 1.362 71 F HN 0.037 nan 8.300 nan 0.000 0.498 72 T N 1.302 116.186 114.554 0.551 0.000 3.041 72 T HA 0.551 4.901 4.350 0.000 0.000 0.321 72 T C -2.317 172.461 174.700 0.130 0.000 1.184 72 T CA -0.498 61.820 62.100 0.363 0.000 1.050 72 T CB 1.204 70.163 68.868 0.153 0.000 1.159 72 T HN 0.556 nan 8.240 nan 0.000 0.469 73 L N 4.150 125.185 121.223 -0.313 0.000 2.296 73 L HA 0.818 5.158 4.340 0.000 0.000 0.286 73 L C -0.420 176.201 176.870 -0.414 0.000 1.023 73 L CA 0.231 54.641 54.840 -0.716 0.000 0.812 73 L CB 1.662 42.698 42.059 -1.705 0.000 1.223 73 L HN 0.788 nan 8.230 nan 0.000 0.421 74 T N 6.424 120.804 114.554 -0.291 0.000 2.848 74 T HA 0.579 4.929 4.350 0.000 0.000 0.285 74 T C -0.269 174.260 174.700 -0.284 0.000 0.995 74 T CA -0.137 61.819 62.100 -0.240 0.000 0.970 74 T CB 0.966 69.743 68.868 -0.151 0.000 0.976 74 T HN 0.421 nan 8.240 nan 0.000 0.441 75 I N 3.340 123.704 120.570 -0.344 0.000 2.330 75 I HA 0.156 4.326 4.170 0.000 0.000 0.286 75 I C 1.756 177.687 176.117 -0.310 0.000 1.025 75 I CA -0.477 60.545 61.300 -0.464 0.000 1.197 75 I CB 1.429 39.087 38.000 -0.569 0.000 1.358 75 I HN 0.801 nan 8.210 nan 0.000 0.467 76 S N 3.516 119.061 115.700 -0.258 0.000 2.377 76 S HA -0.196 4.274 4.470 0.000 0.000 0.224 76 S C 1.071 175.576 174.600 -0.158 0.000 1.042 76 S CA 1.142 59.240 58.200 -0.170 0.000 1.086 76 S CB -0.165 62.955 63.200 -0.134 0.000 0.995 76 S HN 0.561 nan 8.310 nan 0.000 0.428 77 S N 0.814 116.410 115.700 -0.174 0.000 2.664 77 S HA 0.532 5.002 4.470 0.000 0.000 0.262 77 S C -0.518 173.986 174.600 -0.159 0.000 1.229 77 S CA -0.714 57.403 58.200 -0.138 0.000 1.151 77 S CB 0.919 64.060 63.200 -0.098 0.000 1.054 77 S HN 0.434 nan 8.310 nan 0.000 0.483 78 V N 4.074 123.892 119.914 -0.160 0.000 3.083 78 V HA 0.074 4.194 4.120 0.000 0.000 0.303 78 V C 0.325 176.363 176.094 -0.093 0.000 1.151 78 V CA 0.978 63.191 62.300 -0.146 0.000 1.275 78 V CB 1.277 33.032 31.823 -0.113 0.000 0.950 78 V HN 0.848 nan 8.190 nan 0.000 0.506 79 Q N 1.736 121.498 119.800 -0.063 0.000 2.458 79 Q HA 0.692 5.032 4.340 0.000 0.000 0.282 79 Q C 0.544 176.540 176.000 -0.006 0.000 1.106 79 Q CA 0.159 55.947 55.803 -0.025 0.000 0.814 79 Q CB 1.871 30.611 28.738 0.003 0.000 1.425 79 Q HN 0.719 nan 8.270 nan 0.000 0.437 80 A N 1.244 124.057 122.820 -0.011 0.000 1.902 80 A HA -0.153 4.167 4.320 0.000 0.000 0.217 80 A C 1.277 178.864 177.584 0.006 0.000 1.181 80 A CA 1.843 53.871 52.037 -0.015 0.000 0.623 80 A CB -0.500 18.482 19.000 -0.030 0.000 0.818 80 A HN 0.767 nan 8.150 nan 0.000 0.443 81 E N -0.109 120.106 120.200 0.023 0.000 2.478 81 E HA -0.149 4.202 4.350 0.000 0.000 0.198 81 E C -0.055 176.596 176.600 0.086 0.000 1.046 81 E CA 0.974 57.398 56.400 0.040 0.000 0.870 81 E CB -0.377 29.348 29.700 0.041 0.000 0.818 81 E HN 0.460 nan 8.360 nan 0.000 0.527 82 D N 1.220 121.690 120.400 0.116 0.000 2.363 82 D HA 0.010 4.650 4.640 0.000 0.000 0.226 82 D C 0.546 176.975 176.300 0.215 0.000 1.020 82 D CA 0.049 54.182 54.000 0.221 0.000 0.892 82 D CB -0.137 40.774 40.800 0.184 0.000 0.900 82 D HN 0.212 nan 8.370 nan 0.000 0.531 83 L N 0.720 122.009 121.223 0.110 0.000 2.534 83 L HA 0.360 4.700 4.340 0.000 0.000 0.271 83 L C -0.084 176.819 176.870 0.055 0.000 1.178 83 L CA 0.142 55.035 54.840 0.087 0.000 0.907 83 L CB -0.086 41.987 42.059 0.024 0.000 1.164 83 L HN 0.034 nan 8.230 nan 0.000 0.482 84 A N 3.551 126.406 122.820 0.057 0.000 2.375 84 A HA 0.587 4.907 4.320 0.000 0.000 0.299 84 A C -1.599 175.911 177.584 -0.124 0.000 1.044 84 A CA -0.279 51.702 52.037 -0.093 0.000 0.585 84 A CB 0.120 18.976 19.000 -0.241 0.000 1.438 84 A HN 0.507 nan 8.150 nan 0.000 0.574 85 V N 0.560 120.304 119.914 -0.284 0.000 2.435 85 V HA 0.564 4.684 4.120 0.000 0.000 0.290 85 V C -1.395 174.393 176.094 -0.509 0.000 1.030 85 V CA -0.186 61.929 62.300 -0.308 0.000 0.881 85 V CB 1.093 32.668 31.823 -0.413 0.000 0.983 85 V HN 0.651 nan 8.190 nan 0.000 0.445 86 Y N 4.171 124.352 120.300 -0.198 0.000 2.334 86 Y HA 0.615 5.165 4.550 0.000 0.000 0.336 86 Y C -0.458 175.490 175.900 0.080 0.000 0.960 86 Y CA -0.701 57.404 58.100 0.009 0.000 1.164 86 Y CB 1.122 39.672 38.460 0.151 0.000 1.155 86 Y HN 0.514 nan 8.280 nan 0.000 0.478 87 Y N 1.986 122.569 120.300 0.472 0.000 2.387 87 Y HA 0.573 5.123 4.550 -0.000 0.000 0.336 87 Y C 0.322 176.463 175.900 0.401 0.000 1.067 87 Y CA -1.706 56.621 58.100 0.378 0.000 1.114 87 Y CB 1.267 39.876 38.460 0.247 0.000 1.208 87 Y HN 0.696 nan 8.280 nan 0.000 0.458 88 c N 2.159 120.898 118.600 0.232 0.000 2.493 88 c HA 0.828 5.398 4.570 0.000 0.000 0.326 88 c C -0.773 173.233 174.090 -0.140 0.000 1.200 88 c CA -0.719 55.420 56.329 -0.317 0.000 1.739 88 c CB 1.386 43.266 42.510 -1.051 0.000 2.300 88 c HN 0.880 nan 8.230 nan 0.000 0.500 89 Q N 2.538 122.200 119.800 -0.231 0.000 2.289 89 Q HA 0.263 4.603 4.340 0.000 0.000 0.270 89 Q C -1.169 174.646 176.000 -0.308 0.000 1.038 89 Q CA -0.214 55.391 55.803 -0.329 0.000 0.812 89 Q CB 1.689 30.080 28.738 -0.577 0.000 1.300 89 Q HN 0.977 nan 8.270 nan 0.000 0.427 90 N N 2.643 121.176 118.700 -0.278 0.000 2.423 90 N HA -0.082 4.658 4.740 0.000 0.000 0.275 90 N C -0.609 174.817 175.510 -0.141 0.000 1.283 90 N CA 0.606 53.564 53.050 -0.153 0.000 0.932 90 N CB 0.563 39.001 38.487 -0.081 0.000 1.185 90 N HN 0.592 nan 8.380 nan 0.000 0.483 91 D N 1.335 121.700 120.400 -0.058 0.000 2.643 91 D HA 0.044 4.684 4.640 0.000 0.000 0.244 91 D C 0.353 176.662 176.300 0.016 0.000 1.257 91 D CA 0.035 54.008 54.000 -0.044 0.000 0.831 91 D CB -0.070 40.714 40.800 -0.027 0.000 1.043 91 D HN 0.755 nan 8.370 nan 0.000 0.488 92 H N -2.244 116.816 119.070 -0.018 0.000 3.329 92 H HA 0.337 4.893 4.556 0.000 0.000 0.234 92 H C -0.656 174.683 175.328 0.019 0.000 0.957 92 H CA -0.074 55.990 56.048 0.027 0.000 1.066 92 H CB 0.655 30.561 29.762 0.240 0.000 1.435 92 H HN -0.060 nan 8.280 nan 0.000 0.513 93 S N 1.368 117.094 115.700 0.044 0.000 2.500 93 S HA 0.454 4.924 4.470 0.000 0.000 0.301 93 S C -1.420 173.280 174.600 0.167 0.000 1.092 93 S CA -0.522 57.643 58.200 -0.059 0.000 1.030 93 S CB 1.220 64.467 63.200 0.077 0.000 1.031 93 S HN 0.185 nan 8.310 nan 0.000 0.483 94 Y N 3.894 124.137 120.300 -0.094 0.000 2.309 94 Y HA 0.354 4.904 4.550 0.000 0.000 0.327 94 Y C -1.518 174.357 175.900 -0.042 0.000 1.172 94 Y CA -2.619 55.440 58.100 -0.067 0.000 1.280 94 Y CB -0.114 38.306 38.460 -0.066 0.000 1.234 94 Y HN 0.418 nan 8.280 nan 0.000 0.512 95 P HA 0.251 nan 4.420 nan 0.000 0.285 95 P C -0.603 176.671 177.300 -0.043 0.000 1.259 95 P CA -0.409 62.670 63.100 -0.035 0.000 0.794 95 P CB 1.206 32.876 31.700 -0.050 0.000 0.940 96 L N 2.335 123.480 121.223 -0.130 0.000 2.529 96 L HA 0.161 4.501 4.340 0.000 0.000 0.287 96 L C 1.139 177.915 176.870 -0.158 0.000 1.241 96 L CA 0.822 55.574 54.840 -0.147 0.000 0.857 96 L CB -0.096 41.834 42.059 -0.216 0.000 1.113 96 L HN 0.628 nan 8.230 nan 0.000 0.504 97 T N -0.716 113.692 114.554 -0.244 0.000 2.956 97 T HA 0.609 4.959 4.350 0.000 0.000 0.312 97 T C -0.761 173.748 174.700 -0.318 0.000 1.151 97 T CA -0.773 61.228 62.100 -0.164 0.000 1.024 97 T CB 1.233 70.068 68.868 -0.055 0.000 1.140 97 T HN 0.149 nan 8.240 nan 0.000 0.473 98 F N 0.912 120.793 119.950 -0.116 0.000 2.483 98 F HA 0.764 5.291 4.527 0.000 0.000 0.329 98 F C 1.326 177.086 175.800 -0.067 0.000 1.064 98 F CA -0.455 57.468 58.000 -0.128 0.000 0.986 98 F CB 1.329 40.174 39.000 -0.259 0.000 1.218 98 F HN 1.009 nan 8.300 nan 0.000 0.484 99 G N -0.154 108.759 108.800 0.187 0.000 2.588 99 G HA2 0.426 4.386 3.960 0.000 0.000 0.281 99 G HA3 0.426 4.386 3.960 0.000 0.000 0.281 99 G C 0.528 175.576 174.900 0.247 0.000 1.236 99 G CA -0.192 45.011 45.100 0.172 0.000 0.969 99 G HN 0.866 nan 8.290 nan 0.000 0.504 100 A N -1.249 121.706 122.820 0.225 0.000 2.206 100 A HA 0.519 4.839 4.320 0.000 0.000 0.211 100 A C 1.507 179.316 177.584 0.375 0.000 1.158 100 A CA 1.428 53.611 52.037 0.243 0.000 0.761 100 A CB -0.972 18.125 19.000 0.161 0.000 0.801 100 A HN 2.557 nan 8.150 nan 0.000 0.473 101 G N -2.348 106.697 108.800 0.409 0.000 2.712 101 G HA2 0.054 4.014 3.960 0.000 0.000 0.686 101 G HA3 0.054 4.014 3.960 0.000 0.000 0.686 101 G C -0.425 174.565 174.900 0.149 0.000 1.321 101 G CA -0.294 44.940 45.100 0.223 0.000 0.813 101 G HN 0.689 nan 8.290 nan 0.000 0.599 102 T N 1.332 115.964 114.554 0.129 0.000 2.906 102 T HA 0.490 4.840 4.350 0.000 0.000 0.302 102 T C 0.259 175.038 174.700 0.132 0.000 1.002 102 T CA -0.486 61.700 62.100 0.145 0.000 0.988 102 T CB 1.309 70.285 68.868 0.179 0.000 0.972 102 T HN 0.769 nan 8.240 nan 0.000 0.447 103 K N 3.473 123.927 120.400 0.090 0.000 2.276 103 K HA 0.474 4.794 4.320 0.000 0.000 0.283 103 K C -0.745 175.925 176.600 0.117 0.000 1.044 103 K CA -0.664 55.676 56.287 0.088 0.000 0.944 103 K CB 0.428 32.964 32.500 0.060 0.000 1.012 103 K HN 0.328 nan 8.250 nan 0.000 0.472 104 L N 4.139 125.459 121.223 0.161 0.000 2.295 104 L HA 0.368 4.708 4.340 0.000 0.000 0.281 104 L C -0.880 176.055 176.870 0.109 0.000 1.018 104 L CA -0.174 54.747 54.840 0.136 0.000 0.841 104 L CB 1.209 43.376 42.059 0.179 0.000 1.218 104 L HN 0.717 nan 8.230 nan 0.000 0.424 105 E N 3.182 123.435 120.200 0.088 0.000 2.319 105 E HA 0.507 4.857 4.350 0.000 0.000 0.268 105 E C -1.075 175.570 176.600 0.076 0.000 1.050 105 E CA -0.265 56.191 56.400 0.094 0.000 0.878 105 E CB 1.232 31.003 29.700 0.118 0.000 1.066 105 E HN 0.521 nan 8.360 nan 0.000 0.406 106 I N 3.545 124.159 120.570 0.073 0.000 2.390 106 I HA 0.153 4.323 4.170 0.000 0.000 0.283 106 I C -0.429 175.718 176.117 0.051 0.000 1.016 106 I CA -0.439 60.882 61.300 0.034 0.000 1.151 106 I CB 1.044 39.039 38.000 -0.010 0.000 1.293 106 I HN 0.338 nan 8.210 nan 0.000 0.458 107 K N 7.328 127.758 120.400 0.051 0.000 2.185 107 K HA 0.811 5.131 4.320 0.000 0.000 0.271 107 K C -0.227 176.284 176.600 -0.147 0.000 1.013 107 K CA -0.684 55.642 56.287 0.066 0.000 0.943 107 K CB 1.419 33.993 32.500 0.122 0.000 0.998 107 K HN 0.664 nan 8.250 nan 0.000 0.468 108 R N -0.258 119.985 120.500 -0.428 0.000 3.278 108 R HA 0.364 4.704 4.340 0.000 0.000 0.256 108 R C -0.666 175.434 176.300 -0.333 0.000 1.230 108 R CA -0.925 54.913 56.100 -0.437 0.000 1.006 108 R CB 0.006 29.977 30.300 -0.548 0.000 1.440 108 R HN 0.767 nan 8.270 nan 0.000 0.449 109 T N -1.257 113.165 114.554 -0.220 0.000 2.849 109 T HA 0.514 4.864 4.350 0.000 0.000 0.276 109 T C 0.438 175.187 174.700 0.082 0.000 0.971 109 T CA -0.830 61.255 62.100 -0.024 0.000 0.949 109 T CB 1.124 69.990 68.868 -0.004 0.000 1.093 109 T HN 0.257 nan 8.240 nan 0.000 0.545 110 V N 0.787 120.819 119.914 0.196 0.000 2.775 110 V HA 0.580 4.700 4.120 0.000 0.000 0.299 110 V C 0.503 176.744 176.094 0.245 0.000 1.062 110 V CA -0.270 62.215 62.300 0.307 0.000 1.063 110 V CB 0.533 32.490 31.823 0.225 0.000 0.994 110 V HN 1.280 nan 8.190 nan 0.000 0.483 111 A N 3.407 126.422 122.820 0.325 0.000 2.497 111 A HA 0.768 5.088 4.320 0.000 0.000 0.280 111 A C -0.230 177.463 177.584 0.182 0.000 1.065 111 A CA -0.111 52.057 52.037 0.219 0.000 0.781 111 A CB 0.964 20.075 19.000 0.186 0.000 1.289 111 A HN 1.378 nan 8.150 nan 0.000 0.415 112 A N 3.739 126.626 122.820 0.112 0.000 2.440 112 A HA 0.641 4.961 4.320 0.000 0.000 0.251 112 A C -2.383 175.162 177.584 -0.066 0.000 1.089 112 A CA -0.986 51.057 52.037 0.009 0.000 0.779 112 A CB -0.546 18.478 19.000 0.040 0.000 1.022 112 A HN 0.528 nan 8.150 nan 0.000 0.492 113 P HA 0.087 nan 4.420 nan 0.000 0.268 113 P C -0.255 176.952 177.300 -0.155 0.000 1.204 113 P CA 0.255 63.259 63.100 -0.160 0.000 0.768 113 P CB 0.708 32.152 31.700 -0.427 0.000 0.842 114 S N 2.631 118.253 115.700 -0.130 0.000 2.473 114 S HA 0.225 4.695 4.470 0.000 0.000 0.312 114 S C -0.075 174.185 174.600 -0.567 0.000 1.087 114 S CA -0.556 57.450 58.200 -0.323 0.000 1.077 114 S CB -0.482 62.609 63.200 -0.183 0.000 1.065 114 S HN 0.103 nan 8.310 nan 0.000 0.510 115 V N 6.186 125.765 119.914 -0.558 0.000 2.555 115 V HA 0.442 4.562 4.120 0.000 0.000 0.286 115 V C -0.496 175.192 176.094 -0.676 0.000 1.044 115 V CA -0.100 61.920 62.300 -0.467 0.000 1.026 115 V CB 0.120 31.771 31.823 -0.285 0.000 0.981 115 V HN 0.660 nan 8.190 nan 0.000 0.480 116 F N 4.328 124.247 119.950 -0.050 0.000 2.561 116 F HA 0.608 5.135 4.527 -0.000 0.000 0.313 116 F C -0.239 175.428 175.800 -0.222 0.000 1.126 116 F CA -0.749 57.156 58.000 -0.158 0.000 0.918 116 F CB 1.758 40.681 39.000 -0.128 0.000 1.199 116 F HN 0.322 nan 8.300 nan 0.000 0.444 117 I N 3.237 123.717 120.570 -0.150 0.000 2.493 117 I HA 0.612 4.782 4.170 0.000 0.000 0.298 117 I C -1.663 174.174 176.117 -0.467 0.000 0.998 117 I CA -0.639 60.595 61.300 -0.110 0.000 1.137 117 I CB 1.205 39.275 38.000 0.116 0.000 1.310 117 I HN 0.422 nan 8.210 nan 0.000 0.445 118 F N 7.060 127.024 119.950 0.022 0.000 2.493 118 F HA 0.563 5.090 4.527 -0.000 0.000 0.329 118 F C -2.382 173.259 175.800 -0.264 0.000 1.126 118 F CA -2.193 55.736 58.000 -0.119 0.000 0.937 118 F CB 1.581 40.556 39.000 -0.041 0.000 1.146 118 F HN 0.239 nan 8.300 nan 0.000 0.442 119 P HA 0.321 nan 4.420 nan 0.000 0.286 119 P C -2.582 174.613 177.300 -0.175 0.000 1.261 119 P CA -1.546 61.309 63.100 -0.408 0.000 0.821 119 P CB 0.517 31.895 31.700 -0.538 0.000 1.013 120 P HA -0.029 nan 4.420 nan 0.000 0.261 120 P C 0.182 177.407 177.300 -0.125 0.000 1.173 120 P CA 0.403 63.355 63.100 -0.247 0.000 0.760 120 P CB 0.122 31.517 31.700 -0.508 0.000 0.783 121 S N 1.560 117.205 115.700 -0.092 0.000 2.580 121 S HA 0.032 4.502 4.470 0.000 0.000 0.266 121 S C 0.645 175.229 174.600 -0.027 0.000 1.354 121 S CA -0.013 58.159 58.200 -0.047 0.000 1.008 121 S CB 0.425 63.596 63.200 -0.048 0.000 0.898 121 S HN 0.333 nan 8.310 nan 0.000 0.555 122 D N 0.642 121.042 120.400 -0.001 0.000 2.277 122 D HA 0.055 4.695 4.640 0.000 0.000 0.208 122 D C 1.572 177.877 176.300 0.008 0.000 0.962 122 D CA 0.864 54.875 54.000 0.019 0.000 0.865 122 D CB -0.073 40.743 40.800 0.027 0.000 0.939 122 D HN 0.685 nan 8.370 nan 0.000 0.510 123 E N 0.069 120.264 120.200 -0.008 0.000 2.216 123 E HA -0.106 4.244 4.350 0.000 0.000 0.192 123 E C 1.764 178.354 176.600 -0.017 0.000 0.988 123 E CA 0.454 56.848 56.400 -0.011 0.000 0.834 123 E CB -0.066 29.625 29.700 -0.016 0.000 0.772 123 E HN 0.301 nan 8.360 nan 0.000 0.479 124 Q N 0.293 120.074 119.800 -0.032 0.000 2.137 124 Q HA -0.058 4.282 4.340 0.000 0.000 0.198 124 Q C 1.958 177.938 176.000 -0.033 0.000 0.960 124 Q CA 0.598 56.376 55.803 -0.043 0.000 0.847 124 Q CB 0.061 28.756 28.738 -0.072 0.000 0.915 124 Q HN 0.289 nan 8.270 nan 0.000 0.448 125 L N 0.910 122.121 121.223 -0.020 0.000 1.989 125 L HA -0.240 4.100 4.340 0.000 0.000 0.211 125 L C 2.336 179.220 176.870 0.023 0.000 1.071 125 L CA 1.641 56.490 54.840 0.015 0.000 0.749 125 L CB -0.463 41.634 42.059 0.063 0.000 0.890 125 L HN 0.170 nan 8.230 nan 0.000 0.431 126 K N -0.417 119.995 120.400 0.020 0.000 2.366 126 K HA -0.131 4.189 4.320 0.000 0.000 0.202 126 K C 1.464 178.070 176.600 0.010 0.000 1.045 126 K CA 1.245 57.542 56.287 0.018 0.000 0.934 126 K CB -0.274 32.234 32.500 0.012 0.000 0.746 126 K HN 0.231 nan 8.250 nan 0.000 0.470 127 S N -0.510 115.191 115.700 0.002 0.000 2.582 127 S HA 0.215 4.685 4.470 0.000 0.000 0.234 127 S C 1.143 175.741 174.600 -0.003 0.000 0.961 127 S CA 0.217 58.414 58.200 -0.004 0.000 0.953 127 S CB 0.947 64.139 63.200 -0.013 0.000 0.800 127 S HN 0.601 nan 8.310 nan 0.000 0.471 128 G N 2.060 110.864 108.800 0.007 0.000 2.363 128 G HA2 -0.313 3.647 3.960 0.000 0.000 0.238 128 G HA3 -0.313 3.647 3.960 0.000 0.000 0.238 128 G C 0.420 175.323 174.900 0.005 0.000 1.062 128 G CA 0.494 45.601 45.100 0.011 0.000 0.629 128 G HN 0.771 nan 8.290 nan 0.000 0.514 129 T N -1.428 113.115 114.554 -0.018 0.000 2.945 129 T HA 0.866 5.216 4.350 0.000 0.000 0.286 129 T C -0.203 174.446 174.700 -0.084 0.000 1.025 129 T CA 0.387 62.462 62.100 -0.041 0.000 1.039 129 T CB 2.365 71.203 68.868 -0.050 0.000 1.068 129 T HN 1.804 nan 8.240 nan 0.000 0.497 130 A N 1.370 124.110 122.820 -0.133 0.000 2.343 130 A HA 0.721 5.041 4.320 0.000 0.000 0.316 130 A C -0.239 177.174 177.584 -0.285 0.000 1.104 130 A CA -0.828 51.045 52.037 -0.273 0.000 0.768 130 A CB 1.301 20.068 19.000 -0.388 0.000 1.213 130 A HN 0.779 nan 8.150 nan 0.000 0.456 131 S N 0.954 116.479 115.700 -0.292 0.000 2.552 131 S HA 0.577 5.047 4.470 0.000 0.000 0.314 131 S C -0.585 173.860 174.600 -0.258 0.000 1.099 131 S CA -0.479 57.575 58.200 -0.242 0.000 1.070 131 S CB 1.462 64.569 63.200 -0.155 0.000 0.998 131 S HN 0.616 nan 8.310 nan 0.000 0.474 132 V N 3.710 123.450 119.914 -0.290 0.000 2.459 132 V HA 0.541 4.661 4.120 0.000 0.000 0.295 132 V C -0.391 175.735 176.094 0.053 0.000 1.029 132 V CA -0.658 61.532 62.300 -0.183 0.000 0.874 132 V CB 1.747 33.353 31.823 -0.361 0.000 0.985 132 V HN 0.662 nan 8.190 nan 0.000 0.438 133 V N 3.871 123.959 119.914 0.290 0.000 2.448 133 V HA 0.403 4.523 4.120 0.000 0.000 0.295 133 V C -0.246 176.212 176.094 0.606 0.000 1.025 133 V CA -0.490 62.074 62.300 0.441 0.000 0.859 133 V CB 1.710 33.694 31.823 0.268 0.000 0.988 133 V HN 1.028 nan 8.190 nan 0.000 0.431 134 c N 7.830 126.747 118.600 0.530 0.000 2.301 134 c HA 0.795 5.365 4.570 0.000 0.000 0.323 134 c C -0.617 173.603 174.090 0.217 0.000 1.265 134 c CA -0.677 55.785 56.329 0.223 0.000 1.503 134 c CB 0.076 42.419 42.510 -0.279 0.000 2.195 134 c HN 0.853 nan 8.230 nan 0.000 0.477 135 L N 7.241 128.633 121.223 0.281 0.000 2.305 135 L HA 0.752 5.092 4.340 0.000 0.000 0.284 135 L C -1.209 175.778 176.870 0.194 0.000 1.013 135 L CA -0.141 54.873 54.840 0.290 0.000 0.819 135 L CB 1.218 43.556 42.059 0.464 0.000 1.227 135 L HN 0.581 nan 8.230 nan 0.000 0.417 136 L N 5.087 126.407 121.223 0.163 0.000 2.259 136 L HA 0.459 4.799 4.340 0.000 0.000 0.288 136 L C -0.040 177.027 176.870 0.329 0.000 1.051 136 L CA 0.074 54.978 54.840 0.107 0.000 0.824 136 L CB 0.483 42.478 42.059 -0.107 0.000 1.206 136 L HN 0.650 nan 8.230 nan 0.000 0.429 137 N N 3.347 122.190 118.700 0.238 0.000 2.455 137 N HA 0.225 4.965 4.740 0.000 0.000 0.280 137 N C -0.463 175.192 175.510 0.241 0.000 1.055 137 N CA -0.112 53.097 53.050 0.265 0.000 0.961 137 N CB 0.432 39.103 38.487 0.306 0.000 1.121 137 N HN 0.390 nan 8.380 nan 0.000 0.476 138 N N 2.230 121.026 118.700 0.160 0.000 2.620 138 N HA -0.243 4.497 4.740 0.000 0.000 0.293 138 N C -1.221 174.366 175.510 0.130 0.000 1.178 138 N CA 1.015 54.106 53.050 0.068 0.000 0.750 138 N CB -1.175 37.352 38.487 0.066 0.000 0.949 138 N HN 0.464 nan 8.380 nan 0.000 0.555 139 F N -0.585 119.406 119.950 0.069 0.000 2.654 139 F HA 0.853 5.380 4.527 0.000 0.000 0.334 139 F C -0.639 175.312 175.800 0.253 0.000 1.078 139 F CA -1.403 56.605 58.000 0.014 0.000 0.986 139 F CB 1.371 40.192 39.000 -0.297 0.000 1.362 139 F HN 0.093 nan 8.300 nan 0.000 0.498 140 Y N 0.791 121.312 120.300 0.370 0.000 2.424 140 Y HA 0.493 5.043 4.550 0.000 0.000 0.323 140 Y C -3.080 173.138 175.900 0.531 0.000 1.174 140 Y CA -2.143 56.203 58.100 0.410 0.000 1.060 140 Y CB 2.141 40.752 38.460 0.252 0.000 1.314 140 Y HN 0.399 nan 8.280 nan 0.000 0.439 141 P HA 0.218 nan 4.420 nan 0.000 0.288 141 P C 0.282 177.511 177.300 -0.119 0.000 1.291 141 P CA -0.003 62.750 63.100 -0.577 0.000 0.766 141 P CB 0.703 32.146 31.700 -0.428 0.000 1.242 142 R N 0.072 120.287 120.500 -0.475 0.000 2.100 142 R HA -0.025 4.315 4.340 0.000 0.000 0.220 142 R C 0.059 176.328 176.300 -0.052 0.000 1.091 142 R CA 0.718 56.498 56.100 -0.532 0.000 0.986 142 R CB -0.185 29.509 30.300 -1.010 0.000 0.888 142 R HN 0.446 nan 8.270 nan 0.000 0.444 143 E N 1.415 121.552 120.200 -0.105 0.000 2.351 143 E HA 0.285 4.635 4.350 0.000 0.000 0.266 143 E C -0.936 175.650 176.600 -0.024 0.000 1.031 143 E CA 0.145 56.509 56.400 -0.061 0.000 0.911 143 E CB 1.140 30.783 29.700 -0.094 0.000 0.986 143 E HN 0.343 nan 8.360 nan 0.000 0.446 144 A N 3.526 126.331 122.820 -0.025 0.000 2.547 144 A HA 0.379 4.699 4.320 0.000 0.000 0.298 144 A C -0.719 176.812 177.584 -0.089 0.000 1.062 144 A CA -1.021 50.978 52.037 -0.063 0.000 0.748 144 A CB 1.048 19.983 19.000 -0.108 0.000 1.288 144 A HN 0.426 nan 8.150 nan 0.000 0.396 145 K N 0.728 121.073 120.400 -0.092 0.000 2.218 145 K HA 0.593 4.913 4.320 0.000 0.000 0.276 145 K C -0.896 175.631 176.600 -0.122 0.000 1.022 145 K CA -0.449 55.788 56.287 -0.084 0.000 0.946 145 K CB 1.675 34.134 32.500 -0.069 0.000 1.000 145 K HN 0.368 nan 8.250 nan 0.000 0.468 146 V N 3.097 122.939 119.914 -0.120 0.000 2.498 146 V HA 0.136 4.256 4.120 0.000 0.000 0.283 146 V C -0.784 175.191 176.094 -0.198 0.000 1.015 146 V CA -0.766 61.418 62.300 -0.193 0.000 0.867 146 V CB 1.252 32.956 31.823 -0.197 0.000 1.025 146 V HN 0.750 nan 8.190 nan 0.000 0.441 147 Q N 3.540 123.216 119.800 -0.207 0.000 2.312 147 Q HA 0.517 4.857 4.340 0.000 0.000 0.263 147 Q C -1.613 174.294 176.000 -0.156 0.000 0.995 147 Q CA -0.595 55.136 55.803 -0.119 0.000 0.853 147 Q CB 1.803 30.517 28.738 -0.039 0.000 1.300 147 Q HN 0.660 nan 8.270 nan 0.000 0.448 148 W N 3.349 124.666 121.300 0.029 0.000 2.351 148 W HA 0.437 5.097 4.660 0.000 0.000 0.311 148 W C -0.267 176.272 176.519 0.033 0.000 1.168 148 W CA -0.506 56.868 57.345 0.047 0.000 1.200 148 W CB 1.162 30.660 29.460 0.062 0.000 1.221 148 W HN 0.336 nan 8.180 nan 0.000 0.519 149 K N 2.715 123.286 120.400 0.285 0.000 2.463 149 K HA 0.495 4.815 4.320 0.000 0.000 0.255 149 K C -1.294 175.382 176.600 0.127 0.000 0.942 149 K CA -0.916 55.460 56.287 0.148 0.000 0.814 149 K CB 2.252 34.794 32.500 0.070 0.000 1.122 149 K HN 0.153 nan 8.250 nan 0.000 0.425 150 V N 3.649 123.591 119.914 0.048 0.000 2.347 150 V HA 0.084 4.204 4.120 0.000 0.000 0.280 150 V C -0.145 175.881 176.094 -0.114 0.000 1.021 150 V CA -0.418 61.823 62.300 -0.099 0.000 0.847 150 V CB 1.071 32.782 31.823 -0.187 0.000 0.990 150 V HN 0.860 nan 8.190 nan 0.000 0.444 151 D N 4.253 124.555 120.400 -0.163 0.000 2.723 151 D HA -0.211 4.429 4.640 0.000 0.000 0.236 151 D C 0.679 176.953 176.300 -0.042 0.000 1.138 151 D CA 1.253 55.195 54.000 -0.096 0.000 0.676 151 D CB -1.080 39.698 40.800 -0.036 0.000 1.069 151 D HN 0.983 nan 8.370 nan 0.000 0.430 152 N N -2.865 115.814 118.700 -0.035 0.000 2.782 152 N HA -0.221 4.519 4.740 0.000 0.000 0.251 152 N C -0.208 175.304 175.510 0.005 0.000 1.101 152 N CA 1.211 54.254 53.050 -0.011 0.000 0.764 152 N CB -1.016 37.463 38.487 -0.014 0.000 1.122 152 N HN 0.556 nan 8.380 nan 0.000 0.561 153 A N 0.304 123.130 122.820 0.010 0.000 2.253 153 A HA 0.614 4.934 4.320 0.000 0.000 0.316 153 A C 0.236 177.844 177.584 0.039 0.000 1.327 153 A CA -0.516 51.533 52.037 0.021 0.000 0.917 153 A CB 0.391 19.404 19.000 0.020 0.000 1.162 153 A HN 0.171 nan 8.150 nan 0.000 0.535 154 L N 1.832 123.079 121.223 0.041 0.000 2.529 154 L HA 0.003 4.343 4.340 0.000 0.000 0.287 154 L C 0.877 177.788 176.870 0.068 0.000 1.241 154 L CA 1.213 56.089 54.840 0.059 0.000 0.857 154 L CB -0.029 42.056 42.059 0.043 0.000 1.113 154 L HN 0.651 nan 8.230 nan 0.000 0.504 155 Q N 0.997 120.858 119.800 0.103 0.000 2.418 155 Q HA 0.760 5.100 4.340 0.000 0.000 0.276 155 Q C -1.007 175.043 176.000 0.084 0.000 1.081 155 Q CA -0.703 55.154 55.803 0.090 0.000 0.864 155 Q CB 2.137 30.948 28.738 0.122 0.000 1.384 155 Q HN 0.652 nan 8.270 nan 0.000 0.467 156 S N -1.355 114.381 115.700 0.061 0.000 2.537 156 S HA 0.492 4.962 4.470 0.000 0.000 0.271 156 S C -0.169 174.454 174.600 0.039 0.000 1.148 156 S CA -0.283 57.949 58.200 0.054 0.000 0.868 156 S CB 1.708 64.932 63.200 0.039 0.000 1.115 156 S HN 0.886 nan 8.310 nan 0.000 0.461 157 G N 2.436 111.260 108.800 0.041 0.000 2.450 157 G HA2 -0.289 3.671 3.960 0.000 0.000 0.302 157 G HA3 -0.289 3.671 3.960 0.000 0.000 0.302 157 G C 0.274 175.182 174.900 0.014 0.000 0.957 157 G CA 0.944 46.061 45.100 0.029 0.000 1.005 157 G HN 0.862 nan 8.290 nan 0.000 0.514 158 N N -1.503 117.202 118.700 0.009 0.000 2.116 158 N HA 0.177 4.917 4.740 0.000 0.000 0.230 158 N C 0.115 175.579 175.510 -0.076 0.000 1.326 158 N CA 0.595 53.625 53.050 -0.035 0.000 0.867 158 N CB 0.313 38.771 38.487 -0.048 0.000 1.174 158 N HN 0.922 nan 8.380 nan 0.000 0.506 159 S N 0.026 115.717 115.700 -0.015 0.000 2.543 159 S HA 0.528 4.998 4.470 0.000 0.000 0.271 159 S C -1.239 173.422 174.600 0.100 0.000 1.148 159 S CA -0.790 57.415 58.200 0.007 0.000 0.914 159 S CB 1.978 65.206 63.200 0.047 0.000 1.096 159 S HN 0.269 nan 8.310 nan 0.000 0.471 160 Q N 1.706 121.563 119.800 0.095 0.000 2.377 160 Q HA 0.707 5.047 4.340 0.000 0.000 0.271 160 Q C -1.021 175.055 176.000 0.126 0.000 1.077 160 Q CA -1.058 54.803 55.803 0.096 0.000 0.820 160 Q CB 1.936 30.707 28.738 0.056 0.000 1.347 160 Q HN 0.804 nan 8.270 nan 0.000 0.444 161 E N 0.699 120.967 120.200 0.114 0.000 2.235 161 E HA 0.668 5.018 4.350 0.000 0.000 0.265 161 E C -1.048 175.609 176.600 0.094 0.000 0.940 161 E CA -1.035 55.437 56.400 0.119 0.000 0.819 161 E CB 2.087 31.857 29.700 0.117 0.000 1.206 161 E HN 0.444 nan 8.360 nan 0.000 0.409 162 S N 0.568 116.329 115.700 0.101 0.000 2.599 162 S HA 0.631 5.101 4.470 0.000 0.000 0.294 162 S C -1.145 173.521 174.600 0.108 0.000 1.094 162 S CA -0.575 57.677 58.200 0.088 0.000 0.931 162 S CB 1.578 64.821 63.200 0.073 0.000 1.093 162 S HN 0.388 nan 8.310 nan 0.000 0.488 163 V N 2.045 122.020 119.914 0.101 0.000 3.078 163 V HA 0.674 4.794 4.120 0.000 0.000 0.311 163 V C -0.052 176.107 176.094 0.109 0.000 1.138 163 V CA -0.829 61.546 62.300 0.125 0.000 1.007 163 V CB 2.238 34.138 31.823 0.129 0.000 1.045 163 V HN 1.033 nan 8.190 nan 0.000 0.432 164 T N -1.032 113.593 114.554 0.118 0.000 2.945 164 T HA 0.695 5.045 4.350 0.000 0.000 0.286 164 T C -0.353 174.394 174.700 0.078 0.000 1.025 164 T CA -0.584 61.557 62.100 0.068 0.000 1.039 164 T CB 2.090 70.967 68.868 0.015 0.000 1.068 164 T HN 0.637 nan 8.240 nan 0.000 0.497 165 E N 0.765 120.975 120.200 0.017 0.000 2.392 165 E HA 0.161 4.511 4.350 0.000 0.000 0.256 165 E C 0.055 176.540 176.600 -0.190 0.000 1.145 165 E CA -0.157 56.234 56.400 -0.013 0.000 0.929 165 E CB 0.410 30.105 29.700 -0.009 0.000 0.998 165 E HN 0.636 nan 8.360 nan 0.000 0.442 166 Q N 1.104 120.708 119.800 -0.326 0.000 2.369 166 Q HA -0.029 4.311 4.340 0.000 0.000 0.295 166 Q C -0.488 175.352 176.000 -0.267 0.000 1.075 166 Q CA 0.380 55.885 55.803 -0.498 0.000 0.941 166 Q CB 0.345 28.860 28.738 -0.371 0.000 1.260 166 Q HN 0.473 nan 8.270 nan 0.000 0.417 167 D N 0.063 120.309 120.400 -0.258 0.000 2.382 167 D HA -0.028 4.612 4.640 0.000 0.000 0.245 167 D C 0.549 176.787 176.300 -0.104 0.000 1.120 167 D CA 0.113 54.026 54.000 -0.145 0.000 0.890 167 D CB 0.920 41.647 40.800 -0.121 0.000 1.201 167 D HN 0.505 nan 8.370 nan 0.000 0.433 168 S N 2.357 118.017 115.700 -0.067 0.000 2.607 168 S HA 0.018 4.488 4.470 0.000 0.000 0.224 168 S C 1.010 175.590 174.600 -0.034 0.000 0.969 168 S CA 0.494 58.669 58.200 -0.041 0.000 0.927 168 S CB 0.072 63.257 63.200 -0.025 0.000 0.772 168 S HN 0.522 nan 8.310 nan 0.000 0.533 169 K N 0.369 120.743 120.400 -0.044 0.000 2.504 169 K HA 0.124 4.444 4.320 0.000 0.000 0.203 169 K C 0.321 176.895 176.600 -0.044 0.000 1.350 169 K CA 0.823 57.090 56.287 -0.034 0.000 0.953 169 K CB 0.433 32.918 32.500 -0.024 0.000 1.243 169 K HN 0.444 nan 8.250 nan 0.000 0.534 170 D N -0.899 119.466 120.400 -0.058 0.000 2.500 170 D HA 0.086 4.726 4.640 0.000 0.000 0.217 170 D C -0.255 175.986 176.300 -0.098 0.000 1.159 170 D CA -0.095 53.866 54.000 -0.065 0.000 0.828 170 D CB 0.643 41.417 40.800 -0.044 0.000 1.039 170 D HN -0.130 nan 8.370 nan 0.000 0.512 171 S N -0.458 115.173 115.700 -0.115 0.000 3.587 171 S HA -0.174 4.296 4.470 0.000 0.000 0.337 171 S C 0.567 175.064 174.600 -0.171 0.000 1.119 171 S CA 1.065 59.174 58.200 -0.151 0.000 0.976 171 S CB -2.601 60.513 63.200 -0.143 0.000 0.922 171 S HN 0.827 nan 8.310 nan 0.000 0.503 172 T N -1.670 112.775 114.554 -0.182 0.000 2.910 172 T HA 0.796 5.146 4.350 0.000 0.000 0.279 172 T C -0.234 174.196 174.700 -0.450 0.000 0.989 172 T CA -0.670 61.340 62.100 -0.149 0.000 0.968 172 T CB 0.975 69.816 68.868 -0.045 0.000 1.135 172 T HN 0.172 nan 8.240 nan 0.000 0.562 173 Y N -1.123 118.948 120.300 -0.381 0.000 2.630 173 Y HA 0.690 5.240 4.550 0.000 0.000 0.337 173 Y C 0.192 175.621 175.900 -0.784 0.000 1.051 173 Y CA -1.053 56.682 58.100 -0.607 0.000 1.121 173 Y CB 2.541 40.474 38.460 -0.877 0.000 1.299 173 Y HN 0.721 nan 8.280 nan 0.000 0.498 174 S N 1.630 117.166 115.700 -0.273 0.000 2.603 174 S HA 0.492 4.962 4.470 0.000 0.000 0.274 174 S C -1.736 173.002 174.600 0.230 0.000 1.168 174 S CA -0.643 57.587 58.200 0.049 0.000 0.963 174 S CB 1.069 64.321 63.200 0.087 0.000 1.078 174 S HN 0.575 nan 8.310 nan 0.000 0.477 175 L N 3.589 125.104 121.223 0.486 0.000 2.334 175 L HA 0.817 5.157 4.340 0.000 0.000 0.276 175 L C -0.517 176.490 176.870 0.229 0.000 1.014 175 L CA -0.367 54.674 54.840 0.335 0.000 0.815 175 L CB 1.705 43.991 42.059 0.379 0.000 1.268 175 L HN 0.721 nan 8.230 nan 0.000 0.428 176 S N 1.815 117.621 115.700 0.178 0.000 2.667 176 S HA 0.346 4.816 4.470 0.000 0.000 0.304 176 S C -0.491 174.215 174.600 0.177 0.000 1.135 176 S CA -0.555 57.746 58.200 0.169 0.000 1.125 176 S CB 1.364 64.646 63.200 0.135 0.000 0.996 176 S HN 0.559 nan 8.310 nan 0.000 0.474 177 S N 3.196 119.021 115.700 0.209 0.000 2.404 177 S HA 0.450 4.920 4.470 0.000 0.000 0.309 177 S C -0.221 174.683 174.600 0.507 0.000 1.076 177 S CA -0.365 58.014 58.200 0.300 0.000 1.095 177 S CB 0.054 63.375 63.200 0.202 0.000 0.972 177 S HN 0.769 nan 8.310 nan 0.000 0.484 178 T N 5.937 120.689 114.554 0.331 0.000 2.733 178 T HA 0.319 4.669 4.350 0.000 0.000 0.294 178 T C -0.447 174.254 174.700 0.001 0.000 0.956 178 T CA -0.366 61.854 62.100 0.199 0.000 0.987 178 T CB 0.589 69.502 68.868 0.075 0.000 0.920 178 T HN 0.458 nan 8.240 nan 0.000 0.470 179 L N 4.973 125.978 121.223 -0.364 0.000 2.261 179 L HA 0.435 4.775 4.340 0.000 0.000 0.289 179 L C 0.023 176.603 176.870 -0.484 0.000 1.059 179 L CA 0.194 54.555 54.840 -0.798 0.000 0.816 179 L CB 0.481 41.334 42.059 -2.009 0.000 1.191 179 L HN 0.538 nan 8.230 nan 0.000 0.431 180 T N 6.431 120.801 114.554 -0.306 0.000 2.829 180 T HA 0.719 5.069 4.350 0.000 0.000 0.282 180 T C -0.149 174.443 174.700 -0.179 0.000 0.990 180 T CA -0.308 61.664 62.100 -0.213 0.000 1.028 180 T CB 0.998 69.787 68.868 -0.130 0.000 0.951 180 T HN 0.475 nan 8.240 nan 0.000 0.460 181 L N 1.191 122.320 121.223 -0.156 0.000 2.357 181 L HA 0.660 5.000 4.340 0.000 0.000 0.244 181 L C 0.084 176.929 176.870 -0.041 0.000 1.115 181 L CA -1.305 53.486 54.840 -0.082 0.000 0.919 181 L CB 1.957 43.985 42.059 -0.052 0.000 1.532 181 L HN 0.664 nan 8.230 nan 0.000 0.416 182 S N -1.367 114.345 115.700 0.020 0.000 2.654 182 S HA 0.305 4.775 4.470 0.000 0.000 0.283 182 S C 0.492 175.149 174.600 0.096 0.000 1.180 182 S CA -0.689 57.535 58.200 0.040 0.000 1.021 182 S CB 1.986 65.215 63.200 0.049 0.000 1.018 182 S HN 0.691 nan 8.310 nan 0.000 0.532 183 K N 0.980 121.434 120.400 0.090 0.000 2.097 183 K HA -0.123 4.197 4.320 0.000 0.000 0.206 183 K C 2.151 178.851 176.600 0.167 0.000 1.049 183 K CA 1.297 57.674 56.287 0.151 0.000 0.933 183 K CB -0.842 31.720 32.500 0.104 0.000 0.717 183 K HN 0.769 nan 8.250 nan 0.000 0.442 184 A N 1.862 124.749 122.820 0.113 0.000 1.849 184 A HA -0.252 4.068 4.320 0.000 0.000 0.217 184 A C 1.842 179.509 177.584 0.138 0.000 1.202 184 A CA 2.215 54.311 52.037 0.097 0.000 0.629 184 A CB -0.878 18.165 19.000 0.072 0.000 0.834 184 A HN 0.426 nan 8.150 nan 0.000 0.447 185 D N -2.314 118.188 120.400 0.171 0.000 2.264 185 D HA -0.102 4.538 4.640 0.000 0.000 0.208 185 D C 1.583 178.119 176.300 0.393 0.000 0.966 185 D CA 1.075 55.232 54.000 0.261 0.000 0.864 185 D CB -0.155 40.759 40.800 0.190 0.000 0.933 185 D HN 0.575 nan 8.370 nan 0.000 0.499 186 Y N 1.948 122.357 120.300 0.183 0.000 2.200 186 Y HA -0.108 4.442 4.550 -0.000 0.000 0.290 186 Y C 1.726 177.811 175.900 0.307 0.000 1.137 186 Y CA 1.354 59.584 58.100 0.216 0.000 1.163 186 Y CB -0.049 38.452 38.460 0.069 0.000 0.988 186 Y HN -0.106 nan 8.280 nan 0.000 0.518 187 E N -0.233 119.966 120.200 -0.001 0.000 2.478 187 E HA -0.031 4.319 4.350 0.000 0.000 0.194 187 E C 1.422 177.989 176.600 -0.054 0.000 1.045 187 E CA 0.091 56.419 56.400 -0.122 0.000 0.868 187 E CB 0.064 29.736 29.700 -0.047 0.000 0.885 187 E HN 0.226 nan 8.360 nan 0.000 0.505 188 K N 0.492 120.908 120.400 0.027 0.000 2.504 188 K HA 0.040 4.360 4.320 0.000 0.000 0.199 188 K C -0.700 175.599 176.600 -0.502 0.000 1.028 188 K CA 0.264 56.465 56.287 -0.143 0.000 1.164 188 K CB 0.156 32.603 32.500 -0.088 0.000 0.877 188 K HN 0.113 nan 8.250 nan 0.000 0.508 189 H N -2.274 116.738 119.070 -0.098 0.000 2.966 189 H HA 0.256 4.812 4.556 0.000 0.000 0.330 189 H C 0.093 175.248 175.328 -0.288 0.000 1.292 189 H CA -0.905 55.020 56.048 -0.205 0.000 1.127 189 H CB 1.455 31.045 29.762 -0.287 0.000 1.863 189 H HN -0.295 nan 8.280 nan 0.000 0.543 190 K N 0.232 120.486 120.400 -0.244 0.000 2.354 190 K HA 0.260 4.580 4.320 0.000 0.000 0.210 190 K C -0.398 176.001 176.600 -0.336 0.000 1.184 190 K CA 0.635 56.780 56.287 -0.237 0.000 0.880 190 K CB 0.887 33.296 32.500 -0.153 0.000 1.328 190 K HN 0.295 nan 8.250 nan 0.000 0.466 191 V N 3.074 122.758 119.914 -0.384 0.000 2.370 191 V HA 0.300 4.420 4.120 0.000 0.000 0.279 191 V C -0.922 174.857 176.094 -0.525 0.000 1.029 191 V CA -0.695 61.382 62.300 -0.372 0.000 0.870 191 V CB 0.618 32.318 31.823 -0.204 0.000 0.984 191 V HN 0.075 nan 8.190 nan 0.000 0.451 192 Y N 2.723 122.783 120.300 -0.401 0.000 2.409 192 Y HA 0.840 5.390 4.550 -0.000 0.000 0.339 192 Y C 0.346 176.156 175.900 -0.150 0.000 1.033 192 Y CA -0.383 57.545 58.100 -0.285 0.000 1.094 192 Y CB 2.194 40.399 38.460 -0.425 0.000 1.210 192 Y HN 0.833 nan 8.280 nan 0.000 0.456 193 A N 0.891 123.901 122.820 0.317 0.000 2.597 193 A HA 0.700 5.020 4.320 0.000 0.000 0.292 193 A C -1.517 176.161 177.584 0.157 0.000 1.057 193 A CA -0.785 51.393 52.037 0.236 0.000 0.674 193 A CB 0.344 19.394 19.000 0.082 0.000 1.278 193 A HN 1.060 nan 8.150 nan 0.000 0.416 194 c N -0.233 118.300 118.600 -0.111 0.000 2.498 194 c HA 0.868 5.438 4.570 0.000 0.000 0.316 194 c C -0.415 173.526 174.090 -0.248 0.000 1.209 194 c CA -0.627 55.458 56.329 -0.407 0.000 1.518 194 c CB 0.865 42.805 42.510 -0.950 0.000 2.147 194 c HN 0.879 nan 8.230 nan 0.000 0.483 195 E N 1.957 122.029 120.200 -0.213 0.000 2.109 195 E HA 0.529 4.879 4.350 0.000 0.000 0.278 195 E C -0.855 175.640 176.600 -0.174 0.000 0.954 195 E CA -0.279 56.031 56.400 -0.149 0.000 0.779 195 E CB 1.840 31.484 29.700 -0.093 0.000 1.093 195 E HN 0.684 nan 8.360 nan 0.000 0.401 196 V N 3.289 123.103 119.914 -0.167 0.000 2.427 196 V HA 0.324 4.444 4.120 0.000 0.000 0.286 196 V C 0.051 176.070 176.094 -0.125 0.000 1.034 196 V CA -0.505 61.690 62.300 -0.175 0.000 0.893 196 V CB 1.815 33.512 31.823 -0.211 0.000 0.982 196 V HN 0.643 nan 8.190 nan 0.000 0.452 197 T N 4.178 118.665 114.554 -0.112 0.000 2.864 197 T HA 0.540 4.890 4.350 0.000 0.000 0.299 197 T C -0.864 173.804 174.700 -0.054 0.000 1.011 197 T CA -0.337 61.718 62.100 -0.076 0.000 0.975 197 T CB 0.575 69.399 68.868 -0.075 0.000 0.962 197 T HN 0.882 nan 8.240 nan 0.000 0.448 198 H N 0.957 119.943 119.070 -0.140 0.000 2.946 198 H HA 0.395 4.951 4.556 -0.000 0.000 0.365 198 H C 0.894 176.176 175.328 -0.076 0.000 1.197 198 H CA -0.647 55.319 56.048 -0.138 0.000 1.131 198 H CB 1.885 31.530 29.762 -0.194 0.000 1.849 198 H HN 0.454 nan 8.280 nan 0.000 0.555 199 Q N 1.383 120.683 119.800 -0.832 0.000 2.369 199 Q HA 0.009 4.349 4.340 0.000 0.000 0.206 199 Q C 1.021 176.978 176.000 -0.072 0.000 0.963 199 Q CA 1.336 56.908 55.803 -0.385 0.000 0.894 199 Q CB -0.058 28.437 28.738 -0.404 0.000 0.965 199 Q HN 0.870 nan 8.270 nan 0.000 0.475 200 G N -0.150 108.788 108.800 0.229 0.000 3.042 200 G HA2 0.181 4.141 3.960 0.000 0.000 0.212 200 G HA3 0.181 4.141 3.960 0.000 0.000 0.212 200 G C 0.119 175.101 174.900 0.137 0.000 1.166 200 G CA -0.277 44.967 45.100 0.241 0.000 0.767 200 G HN 0.132 nan 8.290 nan 0.000 0.546 201 L N 1.109 122.395 121.223 0.105 0.000 2.276 201 L HA 0.265 4.605 4.340 0.000 0.000 0.286 201 L C 1.346 178.221 176.870 0.008 0.000 1.024 201 L CA -0.586 54.277 54.840 0.039 0.000 0.826 201 L CB 1.856 43.928 42.059 0.022 0.000 1.211 201 L HN -0.016 nan 8.230 nan 0.000 0.422 202 S N 0.928 116.630 115.700 0.004 0.000 2.374 202 S HA -0.140 4.330 4.470 0.000 0.000 0.227 202 S C 0.818 175.409 174.600 -0.014 0.000 1.037 202 S CA 1.327 59.524 58.200 -0.005 0.000 1.024 202 S CB 0.013 63.211 63.200 -0.003 0.000 0.861 202 S HN 0.661 nan 8.310 nan 0.000 0.456 203 S N -0.149 115.540 115.700 -0.017 0.000 2.546 203 S HA 0.534 5.004 4.470 0.000 0.000 0.274 203 S C -2.999 171.583 174.600 -0.031 0.000 1.121 203 S CA -1.791 56.395 58.200 -0.024 0.000 0.887 203 S CB 1.071 64.258 63.200 -0.021 0.000 1.094 203 S HN -0.140 nan 8.310 nan 0.000 0.474 204 P HA 0.047 nan 4.420 nan 0.000 0.263 204 P C -1.188 176.080 177.300 -0.054 0.000 1.168 204 P CA -0.061 63.009 63.100 -0.050 0.000 0.759 204 P CB 0.272 31.942 31.700 -0.050 0.000 0.782 205 V N 3.703 123.574 119.914 -0.071 0.000 2.532 205 V HA 0.463 4.583 4.120 0.000 0.000 0.295 205 V C 0.278 176.321 176.094 -0.086 0.000 1.041 205 V CA -0.096 62.157 62.300 -0.077 0.000 0.926 205 V CB 1.915 33.679 31.823 -0.098 0.000 0.992 205 V HN 0.548 nan 8.190 nan 0.000 0.457 206 T N 4.372 118.884 114.554 -0.070 0.000 2.881 206 T HA 0.517 4.867 4.350 0.000 0.000 0.290 206 T C -0.715 173.957 174.700 -0.046 0.000 1.000 206 T CA -0.864 61.198 62.100 -0.063 0.000 0.978 206 T CB 1.517 70.361 68.868 -0.041 0.000 0.997 206 T HN 0.479 nan 8.240 nan 0.000 0.443 207 K N 2.425 122.802 120.400 -0.039 0.000 2.463 207 K HA 0.681 5.001 4.320 0.000 0.000 0.255 207 K C -0.557 176.095 176.600 0.087 0.000 0.942 207 K CA -0.576 55.715 56.287 0.006 0.000 0.814 207 K CB 2.145 34.630 32.500 -0.026 0.000 1.122 207 K HN 0.864 nan 8.250 nan 0.000 0.425 208 S N 1.985 117.766 115.700 0.134 0.000 2.732 208 S HA 0.851 5.321 4.470 0.000 0.000 0.293 208 S C -0.790 174.012 174.600 0.335 0.000 1.159 208 S CA -0.797 57.533 58.200 0.216 0.000 0.847 208 S CB 1.415 64.654 63.200 0.065 0.000 1.169 208 S HN 0.527 nan 8.310 nan 0.000 0.501 209 F N -1.496 118.535 119.950 0.135 0.000 2.741 209 F HA 0.696 5.223 4.527 -0.000 0.000 0.313 209 F C -1.780 174.115 175.800 0.159 0.000 1.153 209 F CA -1.134 56.943 58.000 0.128 0.000 0.931 209 F CB 0.927 40.010 39.000 0.139 0.000 1.335 209 F HN 0.495 nan 8.300 nan 0.000 0.460 210 N N 1.621 120.412 118.700 0.152 0.000 2.392 210 N HA 0.285 5.025 4.740 0.000 0.000 0.283 210 N C -1.034 174.608 175.510 0.220 0.000 1.003 210 N CA -0.722 52.346 53.050 0.030 0.000 0.892 210 N CB 2.307 40.814 38.487 0.035 0.000 1.193 210 N HN 0.787 nan 8.380 nan 0.000 0.487 211 R N 1.205 121.818 120.500 0.188 0.000 2.538 211 R HA 0.081 4.421 4.340 0.000 0.000 0.273 211 R C 0.382 176.791 176.300 0.182 0.000 0.967 211 R CA 1.144 57.417 56.100 0.290 0.000 1.101 211 R CB -0.142 30.185 30.300 0.045 0.000 0.908 211 R HN 0.773 nan 8.270 nan 0.000 0.411 212 G N 2.955 111.888 108.800 0.220 0.000 2.799 212 G HA2 -0.190 3.770 3.960 0.000 0.000 0.271 212 G HA3 -0.190 3.770 3.960 0.000 0.000 0.271 212 G C -0.644 174.342 174.900 0.144 0.000 1.067 212 G CA 0.121 45.306 45.100 0.142 0.000 1.251 212 G HN 0.675 nan 8.290 nan 0.000 0.560 213 E N 0.000 120.295 120.200 0.158 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.477 56.400 0.129 0.000 0.976 213 E CB 0.000 29.803 29.700 0.172 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440