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 3hi1_1_A DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPGT LSLSAGERAT LScRASSVSS RYLAWYQQKP GQAPRLLIYG DATA SEQUENCE ASSRATGIPD RFSGSGSGTD FTLTISRVEP EDFAVYYcQQ YDNSVCTFGQ DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.572 176.600 -0.047 0.000 1.382 1 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 1 E CB 0.000 29.666 29.700 -0.056 0.000 0.812 2 I N 1.469 122.002 120.570 -0.061 0.000 2.696 2 I HA 0.185 4.355 4.170 0.000 0.000 0.284 2 I C -0.145 175.954 176.117 -0.029 0.000 1.129 2 I CA -0.397 60.876 61.300 -0.044 0.000 1.410 2 I CB 0.582 38.546 38.000 -0.059 0.000 1.399 2 I HN 0.135 nan 8.210 nan 0.000 0.579 3 V N 6.948 126.856 119.914 -0.009 0.000 2.444 3 V HA 0.348 4.468 4.120 0.000 0.000 0.294 3 V C -0.086 176.019 176.094 0.019 0.000 1.022 3 V CA -0.551 61.753 62.300 0.007 0.000 0.850 3 V CB 1.739 33.572 31.823 0.016 0.000 0.992 3 V HN 0.440 nan 8.190 nan 0.000 0.426 4 L N 4.495 125.731 121.223 0.022 0.000 2.264 4 L HA 0.521 4.861 4.340 0.000 0.000 0.289 4 L C 0.115 177.020 176.870 0.059 0.000 1.044 4 L CA -0.030 54.827 54.840 0.029 0.000 0.807 4 L CB 1.645 43.703 42.059 -0.002 0.000 1.192 4 L HN 0.589 nan 8.230 nan 0.000 0.425 5 T N 3.295 117.890 114.554 0.068 0.000 2.770 5 T HA 0.338 4.688 4.350 0.000 0.000 0.283 5 T C -0.042 174.718 174.700 0.101 0.000 0.988 5 T CA -0.610 61.539 62.100 0.081 0.000 0.957 5 T CB 1.496 70.407 68.868 0.071 0.000 0.930 5 T HN 0.471 nan 8.240 nan 0.000 0.443 6 Q N 1.302 121.170 119.800 0.113 0.000 2.171 6 Q HA 0.407 4.747 4.340 0.000 0.000 0.217 6 Q C 1.362 177.444 176.000 0.136 0.000 0.995 6 Q CA -0.616 55.277 55.803 0.149 0.000 0.979 6 Q CB 0.960 29.792 28.738 0.157 0.000 1.152 6 Q HN 0.614 nan 8.270 nan 0.000 0.525 7 S N -0.059 115.735 115.700 0.157 0.000 2.294 7 S HA 0.097 4.567 4.470 0.000 0.000 0.203 7 S C -1.891 172.762 174.600 0.089 0.000 1.022 7 S CA 0.319 58.598 58.200 0.131 0.000 0.955 7 S CB -0.414 62.869 63.200 0.138 0.000 0.943 7 S HN 0.496 nan 8.310 nan 0.000 0.472 8 P HA 0.435 nan 4.420 nan 0.000 0.306 8 P C 0.487 177.826 177.300 0.065 0.000 1.399 8 P CA -0.449 62.688 63.100 0.062 0.000 0.992 8 P CB 1.344 33.074 31.700 0.050 0.000 1.148 9 G N 2.290 111.126 108.800 0.060 0.000 2.491 9 G HA2 -0.114 3.846 3.960 0.000 0.000 0.218 9 G HA3 -0.114 3.846 3.960 0.000 0.000 0.218 9 G C 0.128 175.062 174.900 0.057 0.000 1.180 9 G CA 1.012 46.146 45.100 0.057 0.000 0.774 9 G HN 0.559 nan 8.290 nan 0.000 0.562 10 T N -0.328 114.263 114.554 0.061 0.000 2.863 10 T HA 0.605 4.955 4.350 0.000 0.000 0.285 10 T C -1.155 173.587 174.700 0.069 0.000 1.009 10 T CA -0.388 61.755 62.100 0.072 0.000 0.989 10 T CB 2.292 71.208 68.868 0.080 0.000 1.004 10 T HN 0.153 nan 8.240 nan 0.000 0.455 11 L N 2.462 123.731 121.223 0.077 0.000 2.438 11 L HA 0.751 5.091 4.340 0.000 0.000 0.270 11 L C -0.865 176.055 176.870 0.082 0.000 0.972 11 L CA -0.375 54.502 54.840 0.062 0.000 0.831 11 L CB 1.763 43.844 42.059 0.036 0.000 1.273 11 L HN 0.672 nan 8.230 nan 0.000 0.405 12 S N 5.773 121.518 115.700 0.075 0.000 2.707 12 S HA 0.836 5.306 4.470 0.000 0.000 0.303 12 S C -1.115 173.525 174.600 0.066 0.000 1.132 12 S CA -0.448 57.807 58.200 0.093 0.000 1.046 12 S CB 0.788 64.055 63.200 0.113 0.000 1.004 12 S HN 0.509 nan 8.310 nan 0.000 0.483 13 L N 2.240 123.497 121.223 0.056 0.000 2.397 13 L HA 0.705 5.045 4.340 0.000 0.000 0.251 13 L C 0.169 177.050 176.870 0.018 0.000 1.064 13 L CA -1.060 53.798 54.840 0.030 0.000 0.859 13 L CB 1.121 43.184 42.059 0.006 0.000 1.468 13 L HN 0.445 nan 8.230 nan 0.000 0.411 14 S N -0.128 115.572 115.700 0.001 0.000 2.632 14 S HA 0.702 5.172 4.470 0.000 0.000 0.267 14 S C 0.080 174.662 174.600 -0.031 0.000 1.276 14 S CA -0.339 57.849 58.200 -0.020 0.000 0.998 14 S CB 1.305 64.494 63.200 -0.019 0.000 0.953 14 S HN 0.820 nan 8.310 nan 0.000 0.547 15 A N 0.301 123.095 122.820 -0.043 0.000 2.498 15 A HA 0.520 4.840 4.320 0.000 0.000 0.239 15 A C 1.468 179.025 177.584 -0.045 0.000 1.068 15 A CA 0.297 52.307 52.037 -0.045 0.000 0.766 15 A CB -1.040 17.931 19.000 -0.049 0.000 1.003 15 A HN 1.723 nan 8.150 nan 0.000 0.497 16 G N 1.228 109.996 108.800 -0.053 0.000 2.258 16 G HA2 -0.198 3.763 3.960 0.000 0.000 0.233 16 G HA3 -0.198 3.763 3.960 0.000 0.000 0.233 16 G C 0.182 175.047 174.900 -0.058 0.000 1.006 16 G CA 0.401 45.469 45.100 -0.054 0.000 0.620 16 G HN 0.861 nan 8.290 nan 0.000 0.511 17 E N 0.536 120.704 120.200 -0.054 0.000 2.391 17 E HA 0.433 4.783 4.350 0.000 0.000 0.255 17 E C 0.569 177.123 176.600 -0.076 0.000 1.187 17 E CA -0.538 55.829 56.400 -0.054 0.000 0.941 17 E CB 0.730 30.406 29.700 -0.040 0.000 1.010 17 E HN 0.420 nan 8.360 nan 0.000 0.458 18 R N 0.475 120.930 120.500 -0.075 0.000 2.312 18 R HA 0.481 4.821 4.340 0.000 0.000 0.311 18 R C -1.357 174.883 176.300 -0.099 0.000 1.004 18 R CA -0.354 55.688 56.100 -0.097 0.000 0.902 18 R CB 1.012 31.261 30.300 -0.085 0.000 1.073 18 R HN 0.482 nan 8.270 nan 0.000 0.457 19 A N 3.252 125.990 122.820 -0.136 0.000 2.304 19 A HA 0.470 4.791 4.320 0.000 0.000 0.323 19 A C -0.828 176.663 177.584 -0.155 0.000 1.195 19 A CA -0.526 51.427 52.037 -0.140 0.000 0.826 19 A CB 1.678 20.571 19.000 -0.178 0.000 1.184 19 A HN 0.723 nan 8.150 nan 0.000 0.496 20 T N 3.303 117.786 114.554 -0.118 0.000 2.833 20 T HA 0.523 4.873 4.350 0.000 0.000 0.297 20 T C -0.947 173.699 174.700 -0.090 0.000 1.015 20 T CA -0.086 61.947 62.100 -0.111 0.000 0.963 20 T CB 0.201 69.029 68.868 -0.067 0.000 0.955 20 T HN 0.382 nan 8.240 nan 0.000 0.449 21 L N 3.533 124.673 121.223 -0.138 0.000 2.313 21 L HA 0.667 5.007 4.340 0.000 0.000 0.283 21 L C 0.622 177.529 176.870 0.061 0.000 1.013 21 L CA -0.515 54.295 54.840 -0.050 0.000 0.816 21 L CB 1.716 43.711 42.059 -0.107 0.000 1.236 21 L HN 0.669 nan 8.230 nan 0.000 0.419 22 S N 1.123 116.944 115.700 0.201 0.000 2.681 22 S HA 0.795 5.265 4.470 0.000 0.000 0.299 22 S C -0.591 174.279 174.600 0.451 0.000 1.113 22 S CA -0.735 57.654 58.200 0.316 0.000 1.013 22 S CB 1.925 65.236 63.200 0.184 0.000 1.076 22 S HN 0.727 nan 8.310 nan 0.000 0.534 23 c N 1.662 120.525 118.600 0.438 0.000 2.516 23 c HA 0.703 5.273 4.570 0.000 0.000 0.338 23 c C -0.955 173.287 174.090 0.253 0.000 1.132 23 c CA -0.421 56.071 56.329 0.272 0.000 1.310 23 c CB 0.294 42.829 42.510 0.042 0.000 1.898 23 c HN 1.046 nan 8.230 nan 0.000 0.452 24 R N 3.971 124.573 120.500 0.170 0.000 2.480 24 R HA 0.709 5.049 4.340 0.000 0.000 0.306 24 R C -0.308 176.063 176.300 0.118 0.000 0.958 24 R CA -0.206 55.985 56.100 0.152 0.000 0.861 24 R CB 1.890 32.255 30.300 0.109 0.000 1.171 24 R HN 0.839 nan 8.270 nan 0.000 0.445 25 A N 1.164 124.066 122.820 0.137 0.000 2.304 25 A HA 0.227 4.547 4.320 0.000 0.000 0.301 25 A C 1.085 178.708 177.584 0.066 0.000 1.132 25 A CA -0.514 51.579 52.037 0.093 0.000 0.819 25 A CB 0.813 19.884 19.000 0.119 0.000 1.094 25 A HN 0.882 nan 8.150 nan 0.000 0.492 26 S N 1.074 116.799 115.700 0.041 0.000 2.584 26 S HA -0.023 4.448 4.470 0.000 0.000 0.240 26 S C 0.891 175.507 174.600 0.026 0.000 0.975 26 S CA 0.991 59.208 58.200 0.029 0.000 0.949 26 S CB -0.357 62.852 63.200 0.017 0.000 0.761 26 S HN 0.705 nan 8.310 nan 0.000 0.536 27 S N 0.443 116.171 115.700 0.046 0.000 2.541 27 S HA 0.647 5.117 4.470 0.000 0.000 0.283 27 S C -0.685 173.970 174.600 0.092 0.000 1.196 27 S CA -0.596 57.647 58.200 0.072 0.000 1.062 27 S CB 1.085 64.315 63.200 0.050 0.000 1.009 27 S HN 0.266 nan 8.310 nan 0.000 0.502 28 V N 3.078 123.093 119.914 0.168 0.000 2.760 28 V HA 0.486 4.606 4.120 0.000 0.000 0.309 28 V C 0.108 176.365 176.094 0.271 0.000 1.077 28 V CA -0.997 61.413 62.300 0.184 0.000 0.910 28 V CB 1.870 33.792 31.823 0.165 0.000 1.008 28 V HN 0.847 nan 8.190 nan 0.000 0.424 29 S N 1.936 117.797 115.700 0.269 0.000 2.564 29 S HA 0.159 4.629 4.470 0.000 0.000 0.278 29 S C 1.361 176.119 174.600 0.262 0.000 1.333 29 S CA 0.089 58.468 58.200 0.299 0.000 1.048 29 S CB 1.142 64.580 63.200 0.396 0.000 0.900 29 S HN 0.807 nan 8.310 nan 0.000 0.505 30 S N 4.554 120.380 115.700 0.210 0.000 2.423 30 S HA -0.028 4.443 4.470 0.000 0.000 0.231 30 S C 1.947 176.535 174.600 -0.019 0.000 1.014 30 S CA 0.455 58.756 58.200 0.169 0.000 0.965 30 S CB -0.188 63.145 63.200 0.221 0.000 0.785 30 S HN 0.665 nan 8.310 nan 0.000 0.495 31 R N 0.014 120.413 120.500 -0.168 0.000 2.159 31 R HA -0.107 4.233 4.340 0.000 0.000 0.237 31 R C 0.962 177.015 176.300 -0.412 0.000 1.131 31 R CA 1.272 57.137 56.100 -0.391 0.000 0.982 31 R CB -0.236 29.625 30.300 -0.732 0.000 0.868 31 R HN 0.563 nan 8.270 nan 0.000 0.453 32 Y N -0.957 119.348 120.300 0.009 0.000 2.458 32 Y HA 0.140 4.690 4.550 0.000 0.000 0.256 32 Y C 0.395 176.237 175.900 -0.096 0.000 1.159 32 Y CA -0.620 57.477 58.100 -0.005 0.000 1.261 32 Y CB 0.443 38.907 38.460 0.007 0.000 1.119 32 Y HN -0.062 nan 8.280 nan 0.000 0.524 33 L N 1.123 122.286 121.223 -0.100 0.000 2.275 33 L HA 0.775 5.115 4.340 0.000 0.000 0.288 33 L C -0.225 176.529 176.870 -0.194 0.000 1.046 33 L CA -0.373 54.287 54.840 -0.300 0.000 0.805 33 L CB 0.641 42.255 42.059 -0.741 0.000 1.193 33 L HN 0.015 nan 8.230 nan 0.000 0.426 34 A N 3.991 126.690 122.820 -0.203 0.000 2.469 34 A HA 0.802 5.122 4.320 0.000 0.000 0.299 34 A C -2.004 175.441 177.584 -0.233 0.000 1.098 34 A CA -0.574 51.387 52.037 -0.126 0.000 0.737 34 A CB 0.778 19.750 19.000 -0.047 0.000 1.312 34 A HN 0.733 nan 8.150 nan 0.000 0.414 35 W N -0.481 120.723 121.300 -0.160 0.000 2.761 35 W HA 0.710 5.370 4.660 0.000 0.000 0.340 35 W C -1.149 175.213 176.519 -0.262 0.000 1.072 35 W CA 0.003 57.336 57.345 -0.020 0.000 1.215 35 W CB 1.509 30.994 29.460 0.041 0.000 1.420 35 W HN 0.609 nan 8.180 nan 0.000 0.519 36 Y N 0.708 121.267 120.300 0.432 0.000 2.512 36 Y HA 0.351 4.901 4.550 0.000 0.000 0.348 36 Y C -0.241 175.780 175.900 0.202 0.000 0.990 36 Y CA -1.384 56.877 58.100 0.268 0.000 1.033 36 Y CB 2.284 40.880 38.460 0.226 0.000 1.259 36 Y HN 0.273 nan 8.280 nan 0.000 0.461 37 Q N 2.895 122.787 119.800 0.154 0.000 2.333 37 Q HA 0.309 4.649 4.340 0.000 0.000 0.265 37 Q C -1.456 174.456 176.000 -0.146 0.000 0.989 37 Q CA -0.792 54.890 55.803 -0.201 0.000 0.842 37 Q CB 1.651 30.261 28.738 -0.213 0.000 1.262 37 Q HN 0.800 nan 8.270 nan 0.000 0.451 38 Q N 4.290 123.959 119.800 -0.218 0.000 2.394 38 Q HA 0.303 4.643 4.340 0.000 0.000 0.259 38 Q C -1.124 174.748 176.000 -0.213 0.000 1.021 38 Q CA -0.451 55.277 55.803 -0.126 0.000 0.805 38 Q CB 1.079 29.820 28.738 0.005 0.000 1.226 38 Q HN 0.466 nan 8.270 nan 0.000 0.476 39 K N 3.783 124.088 120.400 -0.160 0.000 2.168 39 K HA 0.316 4.636 4.320 0.000 0.000 0.258 39 K C -2.388 174.157 176.600 -0.090 0.000 1.010 39 K CA -1.730 54.471 56.287 -0.142 0.000 0.929 39 K CB 0.426 32.893 32.500 -0.055 0.000 0.998 39 K HN 0.434 nan 8.250 nan 0.000 0.479 40 P HA -0.012 nan 4.420 nan 0.000 0.267 40 P C 0.431 177.738 177.300 0.013 0.000 1.205 40 P CA 0.612 63.710 63.100 -0.003 0.000 0.765 40 P CB 0.569 32.326 31.700 0.094 0.000 0.828 41 G N 1.675 110.477 108.800 0.003 0.000 2.176 41 G HA2 -0.230 3.730 3.960 0.000 0.000 0.253 41 G HA3 -0.230 3.730 3.960 0.000 0.000 0.253 41 G C 0.040 174.934 174.900 -0.010 0.000 0.979 41 G CA -0.204 44.898 45.100 0.003 0.000 0.641 41 G HN 0.573 nan 8.290 nan 0.000 0.530 42 Q N -0.259 119.529 119.800 -0.020 0.000 2.359 42 Q HA 0.748 5.088 4.340 0.000 0.000 0.275 42 Q C 0.367 176.343 176.000 -0.040 0.000 1.082 42 Q CA -0.402 55.386 55.803 -0.025 0.000 0.849 42 Q CB 1.931 30.657 28.738 -0.021 0.000 1.377 42 Q HN 0.703 nan 8.270 nan 0.000 0.452 43 A N 1.615 124.411 122.820 -0.040 0.000 2.406 43 A HA 0.420 4.740 4.320 0.000 0.000 0.243 43 A C -2.220 175.338 177.584 -0.044 0.000 1.082 43 A CA -0.907 51.098 52.037 -0.055 0.000 0.786 43 A CB -0.526 18.446 19.000 -0.047 0.000 1.029 43 A HN 0.374 nan 8.150 nan 0.000 0.495 44 P HA 0.283 nan 4.420 nan 0.000 0.269 44 P C -0.447 176.897 177.300 0.074 0.000 1.215 44 P CA -0.046 63.052 63.100 -0.003 0.000 0.780 44 P CB 0.440 32.092 31.700 -0.081 0.000 0.898 45 R N 2.158 122.737 120.500 0.131 0.000 2.599 45 R HA 0.460 4.800 4.340 0.000 0.000 0.295 45 R C -0.909 175.512 176.300 0.202 0.000 0.963 45 R CA -1.110 55.067 56.100 0.127 0.000 0.883 45 R CB 0.705 31.024 30.300 0.031 0.000 1.171 45 R HN 0.336 nan 8.270 nan 0.000 0.450 46 L N 4.861 126.189 121.223 0.175 0.000 2.462 46 L HA 0.070 4.410 4.340 0.000 0.000 0.272 46 L C -0.274 176.531 176.870 -0.109 0.000 1.166 46 L CA 0.410 55.214 54.840 -0.061 0.000 0.880 46 L CB 0.806 42.855 42.059 -0.017 0.000 1.142 46 L HN 0.831 nan 8.230 nan 0.000 0.473 47 L N 5.646 126.754 121.223 -0.191 0.000 2.356 47 L HA 0.414 4.754 4.340 0.000 0.000 0.193 47 L C 0.077 176.892 176.870 -0.090 0.000 1.087 47 L CA 0.828 55.574 54.840 -0.156 0.000 0.817 47 L CB 0.219 42.199 42.059 -0.133 0.000 1.035 47 L HN 0.483 nan 8.230 nan 0.000 0.482 48 I N -0.350 120.202 120.570 -0.029 0.000 2.582 48 I HA 0.267 4.437 4.170 0.000 0.000 0.292 48 I C -1.031 175.111 176.117 0.042 0.000 1.066 48 I CA -0.724 60.582 61.300 0.010 0.000 1.053 48 I CB 1.504 39.569 38.000 0.109 0.000 1.241 48 I HN 0.154 nan 8.210 nan 0.000 0.421 49 Y N 1.296 121.581 120.300 -0.026 0.000 2.562 49 Y HA 0.758 5.308 4.550 0.000 0.000 0.343 49 Y C 0.853 176.744 175.900 -0.015 0.000 1.025 49 Y CA -1.266 56.808 58.100 -0.043 0.000 1.082 49 Y CB 1.373 39.798 38.460 -0.058 0.000 1.264 49 Y HN 0.800 nan 8.280 nan 0.000 0.478 50 G N 0.815 109.675 108.800 0.100 0.000 2.305 50 G HA2 0.045 4.005 3.960 0.000 0.000 0.287 50 G HA3 0.045 4.005 3.960 0.000 0.000 0.287 50 G C 0.903 175.788 174.900 -0.026 0.000 1.036 50 G CA 1.340 46.443 45.100 0.005 0.000 0.887 50 G HN 2.329 nan 8.290 nan 0.000 0.505 51 A N -2.273 120.554 122.820 0.012 0.000 1.693 51 A HA -0.145 4.175 4.320 0.000 0.000 0.227 51 A C 2.303 179.976 177.584 0.148 0.000 0.457 51 A CA 3.090 55.205 52.037 0.130 0.000 1.106 51 A CB -1.781 17.357 19.000 0.229 0.000 1.453 51 A HN 2.459 nan 8.150 nan 0.000 0.714 52 S N -1.491 114.221 115.700 0.019 0.000 2.733 52 S HA 0.551 5.021 4.470 0.000 0.000 0.247 52 S C 0.227 174.741 174.600 -0.142 0.000 1.043 52 S CA 0.993 59.181 58.200 -0.020 0.000 1.066 52 S CB 0.237 63.443 63.200 0.009 0.000 1.045 52 S HN 1.098 nan 8.310 nan 0.000 0.586 53 S N 2.734 118.237 115.700 -0.329 0.000 2.465 53 S HA 0.391 4.861 4.470 0.000 0.000 0.279 53 S C -0.076 174.175 174.600 -0.582 0.000 1.201 53 S CA -0.584 57.272 58.200 -0.574 0.000 1.053 53 S CB 0.776 63.318 63.200 -1.096 0.000 0.953 53 S HN 0.513 nan 8.310 nan 0.000 0.488 54 R N 2.644 122.981 120.500 -0.271 0.000 2.401 54 R HA 0.374 4.714 4.340 0.000 0.000 0.299 54 R C 0.376 176.679 176.300 0.005 0.000 1.064 54 R CA -0.335 55.700 56.100 -0.108 0.000 1.000 54 R CB 0.189 30.474 30.300 -0.026 0.000 0.973 54 R HN 0.733 nan 8.270 nan 0.000 0.438 55 A N 3.492 126.369 122.820 0.094 0.000 2.507 55 A HA 0.074 4.394 4.320 0.000 0.000 0.235 55 A C 0.292 177.943 177.584 0.113 0.000 1.070 55 A CA 0.194 52.357 52.037 0.210 0.000 0.768 55 A CB 0.073 19.144 19.000 0.117 0.000 1.011 55 A HN 0.877 nan 8.150 nan 0.000 0.502 56 T N -0.536 114.082 114.554 0.107 0.000 2.926 56 T HA 0.453 4.803 4.350 0.000 0.000 0.307 56 T C 1.360 176.084 174.700 0.040 0.000 1.059 56 T CA 0.438 62.577 62.100 0.064 0.000 1.122 56 T CB 0.937 69.834 68.868 0.049 0.000 0.972 56 T HN 2.458 nan 8.240 nan 0.000 0.545 57 G N 1.730 110.552 108.800 0.036 0.000 2.267 57 G HA2 -0.224 3.736 3.960 0.000 0.000 0.257 57 G HA3 -0.224 3.736 3.960 0.000 0.000 0.257 57 G C 0.207 175.126 174.900 0.033 0.000 0.998 57 G CA 0.053 45.171 45.100 0.030 0.000 0.620 57 G HN 0.803 nan 8.290 nan 0.000 0.529 58 I N 2.609 123.195 120.570 0.027 0.000 2.471 58 I HA 0.263 4.433 4.170 0.000 0.000 0.286 58 I C -1.685 174.490 176.117 0.096 0.000 1.079 58 I CA -2.844 58.469 61.300 0.021 0.000 1.398 58 I CB 0.326 38.295 38.000 -0.051 0.000 1.403 58 I HN -0.098 nan 8.210 nan 0.000 0.530 59 P HA -0.004 nan 4.420 nan 0.000 0.262 59 P C 0.278 177.720 177.300 0.237 0.000 1.182 59 P CA 0.010 63.230 63.100 0.201 0.000 0.761 59 P CB 0.374 32.227 31.700 0.256 0.000 0.795 60 D N 3.123 123.593 120.400 0.117 0.000 2.378 60 D HA -0.133 4.507 4.640 0.000 0.000 0.227 60 D C 1.117 177.438 176.300 0.035 0.000 1.012 60 D CA 0.437 54.485 54.000 0.080 0.000 0.905 60 D CB -0.486 40.336 40.800 0.036 0.000 0.895 60 D HN 0.469 nan 8.370 nan 0.000 0.532 61 R N -0.523 119.970 120.500 -0.012 0.000 2.323 61 R HA 0.111 4.451 4.340 0.000 0.000 0.198 61 R C -0.341 175.769 176.300 -0.316 0.000 0.988 61 R CA -0.046 55.950 56.100 -0.172 0.000 1.041 61 R CB -0.529 29.625 30.300 -0.245 0.000 0.926 61 R HN 0.015 nan 8.270 nan 0.000 0.476 62 F N 1.481 121.394 119.950 -0.062 0.000 2.421 62 F HA 0.383 4.910 4.527 0.000 0.000 0.337 62 F C 0.389 176.128 175.800 -0.101 0.000 1.105 62 F CA -0.527 57.416 58.000 -0.094 0.000 1.049 62 F CB 1.892 40.849 39.000 -0.071 0.000 1.139 62 F HN 0.066 nan 8.300 nan 0.000 0.479 63 S N 1.153 116.873 115.700 0.034 0.000 2.556 63 S HA 0.900 5.370 4.470 0.000 0.000 0.271 63 S C -0.742 173.815 174.600 -0.073 0.000 1.135 63 S CA -0.821 57.368 58.200 -0.019 0.000 0.858 63 S CB 1.676 64.854 63.200 -0.036 0.000 1.114 63 S HN 0.932 nan 8.310 nan 0.000 0.468 64 G N 0.428 109.203 108.800 -0.042 0.000 2.473 64 G HA2 0.797 4.758 3.960 0.000 0.000 0.321 64 G HA3 0.797 4.758 3.960 0.000 0.000 0.321 64 G C -0.619 174.318 174.900 0.061 0.000 1.200 64 G CA -0.447 44.651 45.100 -0.004 0.000 0.963 64 G HN 1.752 nan 8.290 nan 0.000 0.483 65 S N -1.340 114.450 115.700 0.150 0.000 2.636 65 S HA 0.892 5.362 4.470 0.000 0.000 0.268 65 S C -0.040 174.683 174.600 0.205 0.000 1.159 65 S CA 0.159 58.438 58.200 0.132 0.000 0.815 65 S CB 1.291 64.520 63.200 0.048 0.000 1.130 65 S HN 2.698 nan 8.310 nan 0.000 0.471 66 G N 0.052 108.885 108.800 0.056 0.000 2.712 66 G HA2 0.432 4.392 3.960 0.000 0.000 0.683 66 G HA3 0.432 4.392 3.960 0.000 0.000 0.683 66 G C -0.370 174.309 174.900 -0.369 0.000 1.320 66 G CA 0.222 45.222 45.100 -0.166 0.000 0.847 66 G HN 2.495 nan 8.290 nan 0.000 0.553 67 S N -1.606 113.607 115.700 -0.812 0.000 2.655 67 S HA 0.936 5.406 4.470 0.000 0.000 0.266 67 S C 1.298 175.542 174.600 -0.592 0.000 1.149 67 S CA 0.650 58.444 58.200 -0.677 0.000 0.818 67 S CB 1.137 64.273 63.200 -0.107 0.000 1.130 67 S HN 3.076 nan 8.310 nan 0.000 0.476 68 G N 1.249 109.966 108.800 -0.138 0.000 4.610 68 G HA2 -0.376 3.584 3.960 0.000 0.000 0.323 68 G HA3 -0.376 3.584 3.960 0.000 0.000 0.323 68 G C 1.032 175.954 174.900 0.037 0.000 1.377 68 G CA 1.962 47.044 45.100 -0.030 0.000 1.023 68 G HN 2.230 nan 8.290 nan 0.000 0.755 69 T N -2.943 111.568 114.554 -0.072 0.000 2.989 69 T HA 0.425 4.775 4.350 0.000 0.000 0.250 69 T C 0.146 174.867 174.700 0.035 0.000 0.981 69 T CA 1.163 63.294 62.100 0.053 0.000 0.980 69 T CB 0.750 69.639 68.868 0.034 0.000 1.133 69 T HN 0.397 nan 8.240 nan 0.000 0.489 70 D N 0.925 121.204 120.400 -0.201 0.000 2.256 70 D HA 0.669 5.309 4.640 0.000 0.000 0.240 70 D C -1.365 174.723 176.300 -0.354 0.000 1.062 70 D CA -0.278 53.650 54.000 -0.120 0.000 0.832 70 D CB 1.106 41.865 40.800 -0.068 0.000 1.135 70 D HN 0.262 nan 8.370 nan 0.000 0.484 71 F N 0.268 120.311 119.950 0.156 0.000 2.588 71 F HA 0.575 5.102 4.527 0.000 0.000 0.314 71 F C 0.293 176.315 175.800 0.369 0.000 1.069 71 F CA -0.674 57.474 58.000 0.246 0.000 0.931 71 F CB 2.433 41.592 39.000 0.266 0.000 1.260 71 F HN -0.057 nan 8.300 nan 0.000 0.465 72 T N 3.220 118.073 114.554 0.498 0.000 2.928 72 T HA 0.444 4.794 4.350 0.000 0.000 0.296 72 T C -1.543 173.093 174.700 -0.106 0.000 1.000 72 T CA -0.443 61.786 62.100 0.216 0.000 0.989 72 T CB 1.541 70.452 68.868 0.072 0.000 1.005 72 T HN 0.397 nan 8.240 nan 0.000 0.442 73 L N 3.864 124.674 121.223 -0.688 0.000 2.292 73 L HA 0.734 5.074 4.340 0.000 0.000 0.284 73 L C -0.382 176.205 176.870 -0.472 0.000 1.065 73 L CA 0.354 54.630 54.840 -0.940 0.000 0.806 73 L CB 0.955 41.972 42.059 -1.735 0.000 1.175 73 L HN 0.681 nan 8.230 nan 0.000 0.431 74 T N 6.230 120.597 114.554 -0.311 0.000 2.879 74 T HA 0.584 4.934 4.350 0.000 0.000 0.290 74 T C -0.298 174.262 174.700 -0.232 0.000 0.993 74 T CA -0.223 61.740 62.100 -0.228 0.000 0.975 74 T CB 1.014 69.789 68.868 -0.155 0.000 0.981 74 T HN 0.439 nan 8.240 nan 0.000 0.439 75 I N 2.805 123.204 120.570 -0.285 0.000 2.354 75 I HA 0.224 4.394 4.170 0.000 0.000 0.286 75 I C 1.615 177.562 176.117 -0.284 0.000 1.007 75 I CA -0.702 60.358 61.300 -0.400 0.000 1.167 75 I CB 1.719 39.423 38.000 -0.494 0.000 1.320 75 I HN 0.798 nan 8.210 nan 0.000 0.458 76 S N 5.564 121.111 115.700 -0.254 0.000 2.355 76 S HA -0.066 4.404 4.470 0.000 0.000 0.222 76 S C 1.193 175.699 174.600 -0.156 0.000 1.031 76 S CA 0.710 58.807 58.200 -0.171 0.000 0.993 76 S CB 0.051 63.169 63.200 -0.137 0.000 0.859 76 S HN 0.690 nan 8.310 nan 0.000 0.453 77 R N 1.164 121.555 120.500 -0.182 0.000 2.415 77 R HA 0.479 4.819 4.340 0.000 0.000 0.292 77 R C -1.466 174.739 176.300 -0.158 0.000 1.295 77 R CA -0.364 55.651 56.100 -0.140 0.000 1.137 77 R CB 1.368 31.603 30.300 -0.108 0.000 1.135 77 R HN 0.206 nan 8.270 nan 0.000 0.560 78 V N 4.150 123.980 119.914 -0.141 0.000 2.694 78 V HA -0.036 4.084 4.120 0.000 0.000 0.306 78 V C 0.542 176.592 176.094 -0.074 0.000 1.054 78 V CA 0.702 62.930 62.300 -0.120 0.000 1.161 78 V CB 0.919 32.693 31.823 -0.082 0.000 0.916 78 V HN 0.614 nan 8.190 nan 0.000 0.490 79 E N 5.906 126.078 120.200 -0.046 0.000 2.249 79 E HA 0.366 4.716 4.350 0.000 0.000 0.263 79 E C -1.825 174.786 176.600 0.018 0.000 0.950 79 E CA -2.224 54.169 56.400 -0.013 0.000 0.827 79 E CB 1.153 30.856 29.700 0.005 0.000 1.220 79 E HN 0.269 nan 8.360 nan 0.000 0.411 80 P HA -0.144 nan 4.420 nan 0.000 0.218 80 P C 0.836 178.167 177.300 0.053 0.000 1.149 80 P CA 1.306 64.402 63.100 -0.006 0.000 0.817 80 P CB 0.367 32.044 31.700 -0.038 0.000 0.785 81 E N -0.961 119.288 120.200 0.081 0.000 2.444 81 E HA -0.022 4.328 4.350 0.000 0.000 0.191 81 E C 0.170 176.884 176.600 0.191 0.000 1.041 81 E CA 0.327 56.806 56.400 0.131 0.000 0.883 81 E CB -0.716 29.040 29.700 0.093 0.000 1.024 81 E HN 0.137 nan 8.360 nan 0.000 0.470 82 D N 0.829 121.352 120.400 0.204 0.000 2.352 82 D HA -0.010 4.630 4.640 0.000 0.000 0.232 82 D C -0.199 176.309 176.300 0.347 0.000 1.055 82 D CA 0.024 54.200 54.000 0.293 0.000 0.891 82 D CB -0.578 40.346 40.800 0.207 0.000 0.897 82 D HN 0.189 nan 8.370 nan 0.000 0.529 83 F N 1.763 121.792 119.950 0.132 0.000 2.519 83 F HA 0.331 4.858 4.527 0.000 0.000 0.375 83 F C 0.160 176.013 175.800 0.087 0.000 1.084 83 F CA -0.530 57.536 58.000 0.109 0.000 1.147 83 F CB -0.054 38.965 39.000 0.032 0.000 1.088 83 F HN -0.063 nan 8.300 nan 0.000 0.555 84 A N 4.517 127.062 122.820 -0.458 0.000 2.540 84 A HA 0.657 4.977 4.320 0.000 0.000 0.291 84 A C -1.753 175.536 177.584 -0.491 0.000 1.083 84 A CA -0.752 50.925 52.037 -0.601 0.000 0.650 84 A CB 0.620 19.263 19.000 -0.596 0.000 1.292 84 A HN 0.469 nan 8.150 nan 0.000 0.435 85 V N 0.255 119.874 119.914 -0.491 0.000 2.539 85 V HA 0.552 4.672 4.120 0.000 0.000 0.292 85 V C -1.192 174.592 176.094 -0.517 0.000 1.045 85 V CA -0.186 61.897 62.300 -0.361 0.000 0.945 85 V CB 1.015 32.658 31.823 -0.299 0.000 0.993 85 V HN 0.679 nan 8.190 nan 0.000 0.464 86 Y N 2.995 123.151 120.300 -0.240 0.000 2.331 86 Y HA 0.618 5.168 4.550 0.000 0.000 0.334 86 Y C -0.674 175.196 175.900 -0.049 0.000 0.960 86 Y CA -0.637 57.452 58.100 -0.018 0.000 1.130 86 Y CB 1.558 40.082 38.460 0.107 0.000 1.164 86 Y HN 0.526 nan 8.280 nan 0.000 0.458 87 Y N 2.073 122.624 120.300 0.417 0.000 2.352 87 Y HA 0.510 5.060 4.550 0.000 0.000 0.339 87 Y C 0.234 176.339 175.900 0.341 0.000 0.992 87 Y CA -1.392 56.913 58.100 0.342 0.000 1.100 87 Y CB 1.209 39.807 38.460 0.230 0.000 1.192 87 Y HN 0.708 nan 8.280 nan 0.000 0.458 88 c N 2.716 121.382 118.600 0.110 0.000 2.405 88 c HA 0.763 5.333 4.570 0.000 0.000 0.365 88 c C -0.401 173.639 174.090 -0.083 0.000 1.233 88 c CA -0.581 55.465 56.329 -0.471 0.000 2.230 88 c CB 1.010 42.761 42.510 -1.266 0.000 2.443 88 c HN 0.858 nan 8.230 nan 0.000 0.556 89 Q N 1.929 121.641 119.800 -0.147 0.000 2.416 89 Q HA 0.630 4.970 4.340 0.000 0.000 0.281 89 Q C -1.597 174.267 176.000 -0.227 0.000 1.067 89 Q CA -0.067 55.619 55.803 -0.196 0.000 0.809 89 Q CB 2.546 31.159 28.738 -0.208 0.000 1.418 89 Q HN 1.040 nan 8.270 nan 0.000 0.411 90 Q N 1.660 121.314 119.800 -0.242 0.000 2.456 90 Q HA 0.535 4.875 4.340 0.000 0.000 0.284 90 Q C -2.121 173.843 176.000 -0.061 0.000 1.061 90 Q CA -0.791 54.935 55.803 -0.129 0.000 0.799 90 Q CB 1.727 30.376 28.738 -0.149 0.000 1.445 90 Q HN 0.549 nan 8.270 nan 0.000 0.411 91 Y N 1.419 121.653 120.300 -0.109 0.000 2.326 91 Y HA 0.694 5.244 4.550 0.000 0.000 0.331 91 Y C -1.808 173.949 175.900 -0.238 0.000 0.962 91 Y CA -0.708 57.310 58.100 -0.138 0.000 1.167 91 Y CB 1.742 40.165 38.460 -0.063 0.000 1.148 91 Y HN 0.934 nan 8.280 nan 0.000 0.463 92 D N 4.078 124.029 120.400 -0.748 0.000 2.837 92 D HA 0.203 4.843 4.640 0.000 0.000 0.220 92 D C -0.860 175.059 176.300 -0.634 0.000 1.236 92 D CA -0.322 53.260 54.000 -0.698 0.000 0.838 92 D CB 1.188 41.743 40.800 -0.408 0.000 1.647 92 D HN 0.556 nan 8.370 nan 0.000 0.486 93 N N 2.338 120.720 118.700 -0.529 0.000 2.740 93 N HA -0.258 4.482 4.740 0.000 0.000 0.248 93 N C -0.483 174.821 175.510 -0.344 0.000 1.062 93 N CA 1.543 54.389 53.050 -0.341 0.000 0.704 93 N CB -1.381 36.966 38.487 -0.234 0.000 0.968 93 N HN 0.534 nan 8.380 nan 0.000 0.547 94 S N -3.727 111.671 115.700 -0.502 0.000 3.261 94 S HA -0.195 4.275 4.470 0.000 0.000 0.287 94 S C -0.149 174.364 174.600 -0.145 0.000 1.281 94 S CA 0.914 58.967 58.200 -0.245 0.000 1.053 94 S CB -1.378 61.779 63.200 -0.071 0.000 1.251 94 S HN 0.543 nan 8.310 nan 0.000 0.659 95 V N 0.526 120.226 119.914 -0.356 0.000 2.760 95 V HA 0.598 4.718 4.120 0.000 0.000 0.309 95 V C -0.097 175.947 176.094 -0.084 0.000 1.077 95 V CA -0.631 61.601 62.300 -0.114 0.000 0.910 95 V CB 2.009 33.767 31.823 -0.108 0.000 1.008 95 V HN 0.533 nan 8.190 nan 0.000 0.424 96 C N 5.398 124.738 119.300 0.068 0.000 2.271 96 C HA 0.829 5.289 4.460 0.000 0.000 0.323 96 C C 0.507 175.381 174.990 -0.195 0.000 1.245 96 C CA -0.002 59.019 59.018 0.005 0.000 1.548 96 C CB -0.223 27.536 27.740 0.032 0.000 2.214 96 C HN 1.069 nan 8.230 nan 0.000 0.477 97 T N 2.967 117.363 114.554 -0.263 0.000 2.940 97 T HA 0.793 5.143 4.350 0.000 0.000 0.288 97 T C -0.778 173.670 174.700 -0.421 0.000 1.033 97 T CA -0.401 61.558 62.100 -0.236 0.000 1.033 97 T CB 1.261 70.073 68.868 -0.094 0.000 1.079 97 T HN 0.504 nan 8.240 nan 0.000 0.496 98 F N -0.177 119.750 119.950 -0.039 0.000 2.556 98 F HA 0.697 5.224 4.527 0.000 0.000 0.327 98 F C 1.200 177.018 175.800 0.029 0.000 1.059 98 F CA -0.779 57.208 58.000 -0.021 0.000 0.953 98 F CB 1.697 40.652 39.000 -0.075 0.000 1.227 98 F HN 0.993 nan 8.300 nan 0.000 0.478 99 G N 0.002 108.968 108.800 0.276 0.000 2.616 99 G HA2 0.336 4.296 3.960 0.000 0.000 0.268 99 G HA3 0.336 4.296 3.960 0.000 0.000 0.268 99 G C -0.024 175.064 174.900 0.313 0.000 1.213 99 G CA -0.498 44.732 45.100 0.217 0.000 0.926 99 G HN 0.626 nan 8.290 nan 0.000 0.523 100 Q N -0.472 119.460 119.800 0.221 0.000 2.472 100 Q HA 0.359 4.699 4.340 0.000 0.000 0.208 100 Q C 1.194 177.320 176.000 0.211 0.000 0.958 100 Q CA 0.363 56.307 55.803 0.235 0.000 0.932 100 Q CB -0.419 28.402 28.738 0.139 0.000 1.007 100 Q HN 1.406 nan 8.270 nan 0.000 0.508 101 G N -0.688 108.155 108.800 0.073 0.000 2.699 101 G HA2 -0.088 3.872 3.960 0.000 0.000 0.686 101 G HA3 -0.088 3.872 3.960 0.000 0.000 0.686 101 G C -0.751 174.069 174.900 -0.133 0.000 1.301 101 G CA -0.520 44.361 45.100 -0.366 0.000 0.816 101 G HN 0.075 nan 8.290 nan 0.000 0.595 102 T N 1.611 116.107 114.554 -0.097 0.000 2.840 102 T HA 0.484 4.834 4.350 0.000 0.000 0.287 102 T C 0.262 174.984 174.700 0.036 0.000 0.991 102 T CA -0.584 61.533 62.100 0.028 0.000 0.964 102 T CB 1.486 70.420 68.868 0.110 0.000 0.954 102 T HN 0.681 nan 8.240 nan 0.000 0.438 103 K N 3.544 123.961 120.400 0.027 0.000 2.349 103 K HA 0.328 4.648 4.320 0.000 0.000 0.288 103 K C -0.667 175.999 176.600 0.110 0.000 1.058 103 K CA -0.658 55.652 56.287 0.039 0.000 0.953 103 K CB 0.397 32.925 32.500 0.047 0.000 0.997 103 K HN 0.358 nan 8.250 nan 0.000 0.477 104 L N 4.840 126.153 121.223 0.151 0.000 2.257 104 L HA 0.289 4.629 4.340 0.000 0.000 0.290 104 L C -0.904 176.151 176.870 0.309 0.000 1.044 104 L CA 0.238 55.197 54.840 0.199 0.000 0.810 104 L CB 1.079 43.286 42.059 0.247 0.000 1.193 104 L HN 0.618 nan 8.230 nan 0.000 0.425 105 E N 5.328 125.706 120.200 0.296 0.000 2.207 105 E HA 0.484 4.835 4.350 0.000 0.000 0.270 105 E C -0.988 175.744 176.600 0.220 0.000 0.927 105 E CA -0.928 55.688 56.400 0.361 0.000 0.799 105 E CB 2.187 32.060 29.700 0.288 0.000 1.172 105 E HN 0.413 nan 8.360 nan 0.000 0.404 106 I N 2.298 122.948 120.570 0.134 0.000 2.359 106 I HA 0.242 4.412 4.170 0.000 0.000 0.294 106 I C 0.084 176.197 176.117 -0.007 0.000 0.987 106 I CA -0.692 60.625 61.300 0.029 0.000 1.225 106 I CB 1.095 39.062 38.000 -0.055 0.000 1.366 106 I HN 0.357 nan 8.210 nan 0.000 0.466 107 K N 6.717 127.116 120.400 -0.002 0.000 2.130 107 K HA 0.703 5.023 4.320 0.000 0.000 0.268 107 K C -0.218 176.295 176.600 -0.146 0.000 0.983 107 K CA -0.662 55.631 56.287 0.009 0.000 0.893 107 K CB 1.893 34.435 32.500 0.070 0.000 1.066 107 K HN 0.644 nan 8.250 nan 0.000 0.450 108 R N -1.181 119.152 120.500 -0.279 0.000 2.844 108 R HA 0.333 4.673 4.340 0.000 0.000 0.264 108 R C -0.778 175.444 176.300 -0.130 0.000 1.077 108 R CA -1.056 54.860 56.100 -0.307 0.000 0.953 108 R CB 0.268 30.251 30.300 -0.529 0.000 1.272 108 R HN 0.601 nan 8.270 nan 0.000 0.447 109 T N -0.882 113.628 114.554 -0.074 0.000 2.899 109 T HA 0.311 4.662 4.350 0.000 0.000 0.295 109 T C 0.525 175.324 174.700 0.165 0.000 1.033 109 T CA -0.745 61.385 62.100 0.050 0.000 1.084 109 T CB 0.958 69.843 68.868 0.028 0.000 0.979 109 T HN 0.330 nan 8.240 nan 0.000 0.532 110 V N 2.256 122.303 119.914 0.221 0.000 2.673 110 V HA 0.453 4.573 4.120 0.000 0.000 0.303 110 V C 0.815 177.060 176.094 0.252 0.000 1.046 110 V CA 0.196 62.669 62.300 0.288 0.000 1.126 110 V CB -0.208 31.715 31.823 0.167 0.000 0.934 110 V HN 1.250 nan 8.190 nan 0.000 0.487 111 A N 4.400 127.429 122.820 0.349 0.000 2.374 111 A HA 0.848 5.168 4.320 0.000 0.000 0.305 111 A C -0.107 177.684 177.584 0.344 0.000 1.053 111 A CA -0.256 51.947 52.037 0.278 0.000 0.726 111 A CB 1.451 20.582 19.000 0.218 0.000 1.229 111 A HN 1.311 nan 8.150 nan 0.000 0.431 112 A N 3.973 126.939 122.820 0.243 0.000 2.354 112 A HA 0.753 5.073 4.320 0.000 0.000 0.269 112 A C -2.254 175.408 177.584 0.131 0.000 1.109 112 A CA -1.413 50.749 52.037 0.210 0.000 0.800 112 A CB -0.210 18.879 19.000 0.148 0.000 1.045 112 A HN 0.611 nan 8.150 nan 0.000 0.489 113 P HA 0.216 nan 4.420 nan 0.000 0.274 113 P C -0.595 176.736 177.300 0.052 0.000 1.237 113 P CA -0.187 62.953 63.100 0.067 0.000 0.793 113 P CB 0.888 32.479 31.700 -0.181 0.000 0.977 114 S N 0.514 116.287 115.700 0.121 0.000 2.429 114 S HA 0.359 4.829 4.470 0.000 0.000 0.302 114 S C 0.118 174.743 174.600 0.041 0.000 1.115 114 S CA -0.651 57.585 58.200 0.060 0.000 1.095 114 S CB 0.639 63.967 63.200 0.213 0.000 0.987 114 S HN 0.185 nan 8.310 nan 0.000 0.474 115 V N 4.337 124.123 119.914 -0.214 0.000 2.532 115 V HA 0.613 4.733 4.120 0.000 0.000 0.295 115 V C -0.788 175.035 176.094 -0.452 0.000 1.041 115 V CA -0.459 61.745 62.300 -0.161 0.000 0.926 115 V CB 0.633 32.361 31.823 -0.158 0.000 0.992 115 V HN 0.758 nan 8.190 nan 0.000 0.457 116 F N 3.593 123.528 119.950 -0.025 0.000 2.599 116 F HA 0.669 5.196 4.527 0.000 0.000 0.311 116 F C -0.256 175.455 175.800 -0.148 0.000 1.076 116 F CA -0.667 57.260 58.000 -0.122 0.000 0.937 116 F CB 1.885 40.809 39.000 -0.127 0.000 1.282 116 F HN 0.277 nan 8.300 nan 0.000 0.460 117 I N 1.836 122.337 120.570 -0.115 0.000 2.689 117 I HA 0.583 4.753 4.170 0.000 0.000 0.299 117 I C -1.759 174.193 176.117 -0.274 0.000 1.059 117 I CA -0.787 60.523 61.300 0.017 0.000 1.055 117 I CB 1.819 39.948 38.000 0.215 0.000 1.243 117 I HN 0.455 nan 8.210 nan 0.000 0.425 118 F N 6.775 126.888 119.950 0.272 0.000 2.518 118 F HA 0.523 5.050 4.527 0.000 0.000 0.323 118 F C -2.309 173.505 175.800 0.023 0.000 1.129 118 F CA -2.108 55.952 58.000 0.101 0.000 0.920 118 F CB 1.517 40.561 39.000 0.074 0.000 1.160 118 F HN 0.214 nan 8.300 nan 0.000 0.440 119 P HA 0.239 nan 4.420 nan 0.000 0.276 119 P C -2.597 174.622 177.300 -0.136 0.000 1.244 119 P CA -1.560 61.334 63.100 -0.344 0.000 0.801 119 P CB 0.008 31.256 31.700 -0.754 0.000 1.006 120 P HA 0.023 nan 4.420 nan 0.000 0.268 120 P C -0.098 177.110 177.300 -0.154 0.000 1.205 120 P CA 0.107 63.070 63.100 -0.229 0.000 0.771 120 P CB 0.238 31.668 31.700 -0.450 0.000 0.858 121 S N 1.177 116.812 115.700 -0.108 0.000 2.593 121 S HA 0.073 4.543 4.470 0.000 0.000 0.269 121 S C 0.872 175.437 174.600 -0.059 0.000 1.334 121 S CA -0.320 57.838 58.200 -0.069 0.000 1.015 121 S CB 0.414 63.580 63.200 -0.056 0.000 0.912 121 S HN 0.344 nan 8.310 nan 0.000 0.541 122 D N 0.844 121.226 120.400 -0.031 0.000 2.117 122 D HA -0.122 4.518 4.640 0.000 0.000 0.197 122 D C 1.780 178.068 176.300 -0.019 0.000 0.987 122 D CA 1.487 55.480 54.000 -0.013 0.000 0.829 122 D CB -0.428 40.371 40.800 -0.001 0.000 0.961 122 D HN 0.890 nan 8.370 nan 0.000 0.460 123 E N 0.515 120.700 120.200 -0.025 0.000 2.086 123 E HA -0.278 4.072 4.350 0.000 0.000 0.200 123 E C 1.980 178.560 176.600 -0.032 0.000 1.012 123 E CA 1.366 57.751 56.400 -0.026 0.000 0.812 123 E CB 0.027 29.710 29.700 -0.029 0.000 0.743 123 E HN 0.275 nan 8.360 nan 0.000 0.453 124 Q N 0.016 119.787 119.800 -0.048 0.000 2.137 124 Q HA -0.096 4.244 4.340 0.000 0.000 0.198 124 Q C 2.464 178.430 176.000 -0.057 0.000 0.960 124 Q CA 0.615 56.382 55.803 -0.059 0.000 0.847 124 Q CB 0.034 28.722 28.738 -0.084 0.000 0.915 124 Q HN 0.385 nan 8.270 nan 0.000 0.448 125 L N 0.908 122.096 121.223 -0.057 0.000 2.127 125 L HA -0.221 4.119 4.340 0.000 0.000 0.211 125 L C 2.595 179.462 176.870 -0.006 0.000 1.089 125 L CA 1.312 56.132 54.840 -0.033 0.000 0.757 125 L CB -0.373 41.687 42.059 0.001 0.000 0.899 125 L HN 0.229 nan 8.230 nan 0.000 0.434 126 K N -0.175 120.221 120.400 -0.007 0.000 2.160 126 K HA -0.182 4.138 4.320 0.000 0.000 0.206 126 K C 1.940 178.537 176.600 -0.005 0.000 1.047 126 K CA 1.669 57.955 56.287 -0.002 0.000 0.930 126 K CB 0.053 32.550 32.500 -0.005 0.000 0.720 126 K HN 0.242 nan 8.250 nan 0.000 0.450 127 S N -1.041 114.650 115.700 -0.015 0.000 2.522 127 S HA 0.073 4.543 4.470 0.000 0.000 0.227 127 S C 1.188 175.781 174.600 -0.012 0.000 0.986 127 S CA 0.678 58.869 58.200 -0.016 0.000 0.929 127 S CB 0.526 63.711 63.200 -0.025 0.000 0.769 127 S HN 0.642 nan 8.310 nan 0.000 0.529 128 G N 1.568 110.363 108.800 -0.008 0.000 2.176 128 G HA2 -0.227 3.733 3.960 0.000 0.000 0.232 128 G HA3 -0.227 3.733 3.960 0.000 0.000 0.232 128 G C 0.200 175.097 174.900 -0.005 0.000 0.986 128 G CA 0.198 45.299 45.100 0.002 0.000 0.643 128 G HN 0.794 nan 8.290 nan 0.000 0.522 129 T N -2.075 112.463 114.554 -0.028 0.000 2.907 129 T HA 0.893 5.244 4.350 0.000 0.000 0.292 129 T C -0.393 174.246 174.700 -0.102 0.000 1.043 129 T CA 0.206 62.277 62.100 -0.048 0.000 1.003 129 T CB 2.489 71.328 68.868 -0.048 0.000 1.084 129 T HN 1.782 nan 8.240 nan 0.000 0.483 130 A N 1.480 124.210 122.820 -0.150 0.000 2.356 130 A HA 0.762 5.083 4.320 0.000 0.000 0.310 130 A C -0.262 177.157 177.584 -0.275 0.000 1.075 130 A CA -0.831 51.025 52.037 -0.302 0.000 0.746 130 A CB 1.403 20.071 19.000 -0.554 0.000 1.221 130 A HN 0.782 nan 8.150 nan 0.000 0.443 131 S N 1.070 116.611 115.700 -0.264 0.000 2.498 131 S HA 0.554 5.024 4.470 0.000 0.000 0.317 131 S C -0.354 174.126 174.600 -0.200 0.000 1.090 131 S CA -0.470 57.607 58.200 -0.206 0.000 1.089 131 S CB 1.303 64.425 63.200 -0.130 0.000 0.997 131 S HN 0.625 nan 8.310 nan 0.000 0.470 132 V N 3.577 123.353 119.914 -0.230 0.000 2.472 132 V HA 0.616 4.736 4.120 0.000 0.000 0.290 132 V C -0.219 175.890 176.094 0.024 0.000 1.037 132 V CA -0.668 61.569 62.300 -0.105 0.000 0.908 132 V CB 1.610 33.311 31.823 -0.204 0.000 0.985 132 V HN 0.624 nan 8.190 nan 0.000 0.454 133 V N 2.987 123.110 119.914 0.349 0.000 2.656 133 V HA 0.420 4.540 4.120 0.000 0.000 0.307 133 V C -0.488 176.026 176.094 0.700 0.000 1.051 133 V CA -0.475 62.113 62.300 0.480 0.000 0.893 133 V CB 1.969 33.975 31.823 0.305 0.000 0.999 133 V HN 1.023 nan 8.190 nan 0.000 0.426 134 c N 6.277 125.258 118.600 0.635 0.000 2.345 134 c HA 0.773 5.343 4.570 0.000 0.000 0.323 134 c C -0.535 173.732 174.090 0.295 0.000 1.276 134 c CA -0.572 55.966 56.329 0.348 0.000 1.543 134 c CB 0.620 43.089 42.510 -0.068 0.000 2.211 134 c HN 0.793 nan 8.230 nan 0.000 0.493 135 L N 6.837 128.258 121.223 0.329 0.000 2.313 135 L HA 0.750 5.090 4.340 0.000 0.000 0.283 135 L C -1.222 175.809 176.870 0.268 0.000 1.013 135 L CA -0.133 54.899 54.840 0.319 0.000 0.816 135 L CB 1.200 43.507 42.059 0.413 0.000 1.236 135 L HN 0.522 nan 8.230 nan 0.000 0.419 136 L N 5.459 126.808 121.223 0.209 0.000 2.280 136 L HA 0.533 4.873 4.340 0.000 0.000 0.287 136 L C -0.224 176.865 176.870 0.366 0.000 1.023 136 L CA -0.057 54.883 54.840 0.168 0.000 0.819 136 L CB 1.021 43.020 42.059 -0.100 0.000 1.212 136 L HN 0.600 nan 8.230 nan 0.000 0.420 137 N N 3.525 122.439 118.700 0.357 0.000 2.400 137 N HA 0.301 5.041 4.740 0.000 0.000 0.288 137 N C -0.752 174.937 175.510 0.299 0.000 1.024 137 N CA -0.345 52.897 53.050 0.319 0.000 0.894 137 N CB 0.916 39.577 38.487 0.290 0.000 1.173 137 N HN 0.418 nan 8.380 nan 0.000 0.487 138 N N 2.079 120.880 118.700 0.169 0.000 2.607 138 N HA -0.234 4.506 4.740 0.000 0.000 0.285 138 N C -1.147 174.446 175.510 0.139 0.000 1.151 138 N CA 0.989 54.072 53.050 0.055 0.000 0.749 138 N CB -1.300 37.220 38.487 0.055 0.000 0.923 138 N HN 0.482 nan 8.380 nan 0.000 0.552 139 F N -0.689 119.305 119.950 0.074 0.000 2.640 139 F HA 0.849 5.377 4.527 0.000 0.000 0.324 139 F C -0.719 175.230 175.800 0.249 0.000 1.077 139 F CA -1.337 56.693 58.000 0.049 0.000 0.965 139 F CB 1.491 40.360 39.000 -0.218 0.000 1.351 139 F HN 0.085 nan 8.300 nan 0.000 0.487 140 Y N 1.610 122.126 120.300 0.359 0.000 2.521 140 Y HA 0.503 5.053 4.550 0.000 0.000 0.328 140 Y C -2.972 173.216 175.900 0.479 0.000 1.151 140 Y CA -1.891 56.431 58.100 0.370 0.000 1.054 140 Y CB 2.414 40.976 38.460 0.170 0.000 1.338 140 Y HN 0.521 nan 8.280 nan 0.000 0.453 141 P HA 0.239 nan 4.420 nan 0.000 0.307 141 P C 0.107 177.396 177.300 -0.017 0.000 1.306 141 P CA 0.007 62.670 63.100 -0.728 0.000 0.742 141 P CB 1.123 32.391 31.700 -0.721 0.000 1.349 142 R N -0.515 119.808 120.500 -0.294 0.000 2.090 142 R HA -0.070 4.270 4.340 0.000 0.000 0.228 142 R C 0.124 176.424 176.300 -0.001 0.000 1.110 142 R CA 1.018 56.873 56.100 -0.408 0.000 0.973 142 R CB -0.445 29.334 30.300 -0.868 0.000 0.869 142 R HN 0.404 nan 8.270 nan 0.000 0.440 143 E N 0.864 121.049 120.200 -0.025 0.000 2.341 143 E HA 0.166 4.516 4.350 0.000 0.000 0.256 143 E C -0.821 175.833 176.600 0.090 0.000 1.125 143 E CA 0.290 56.693 56.400 0.004 0.000 0.939 143 E CB 1.212 30.890 29.700 -0.038 0.000 0.991 143 E HN 0.373 nan 8.360 nan 0.000 0.458 144 A N 3.472 126.310 122.820 0.030 0.000 2.530 144 A HA 0.798 5.118 4.320 0.000 0.000 0.288 144 A C -0.981 176.560 177.584 -0.072 0.000 1.172 144 A CA -0.868 51.151 52.037 -0.031 0.000 0.733 144 A CB 1.759 20.575 19.000 -0.307 0.000 1.320 144 A HN 0.380 nan 8.150 nan 0.000 0.419 145 K N 0.485 120.827 120.400 -0.097 0.000 2.581 145 K HA 0.555 4.875 4.320 0.000 0.000 0.249 145 K C -1.250 175.277 176.600 -0.121 0.000 0.966 145 K CA -0.518 55.719 56.287 -0.084 0.000 0.811 145 K CB 1.797 34.262 32.500 -0.059 0.000 1.223 145 K HN 1.031 nan 8.250 nan 0.000 0.438 146 V N 0.691 120.531 119.914 -0.124 0.000 2.716 146 V HA 0.638 4.758 4.120 0.000 0.000 0.304 146 V C -0.899 175.089 176.094 -0.177 0.000 1.053 146 V CA -0.533 61.647 62.300 -0.202 0.000 0.984 146 V CB 1.503 33.176 31.823 -0.250 0.000 1.021 146 V HN 0.862 nan 8.190 nan 0.000 0.467 147 Q N 2.433 122.077 119.800 -0.261 0.000 2.274 147 Q HA 0.487 4.827 4.340 0.000 0.000 0.268 147 Q C -1.946 173.921 176.000 -0.222 0.000 1.015 147 Q CA -0.238 55.474 55.803 -0.153 0.000 0.775 147 Q CB 1.736 30.417 28.738 -0.096 0.000 1.256 147 Q HN 0.869 nan 8.270 nan 0.000 0.442 148 W N 3.538 124.837 121.300 -0.002 0.000 2.351 148 W HA 0.540 5.200 4.660 0.000 0.000 0.311 148 W C -0.071 176.433 176.519 -0.026 0.000 1.168 148 W CA -0.494 56.853 57.345 0.002 0.000 1.200 148 W CB 1.281 30.758 29.460 0.028 0.000 1.221 148 W HN 0.312 nan 8.180 nan 0.000 0.519 149 K N 2.538 123.056 120.400 0.195 0.000 2.463 149 K HA 0.520 4.840 4.320 0.000 0.000 0.255 149 K C -1.302 175.292 176.600 -0.011 0.000 0.942 149 K CA -0.876 55.445 56.287 0.057 0.000 0.814 149 K CB 2.177 34.673 32.500 -0.007 0.000 1.122 149 K HN 0.149 nan 8.250 nan 0.000 0.425 150 V N 3.690 123.532 119.914 -0.119 0.000 2.334 150 V HA 0.103 4.223 4.120 0.000 0.000 0.281 150 V C -0.299 175.603 176.094 -0.321 0.000 1.016 150 V CA -0.604 61.486 62.300 -0.350 0.000 0.832 150 V CB 1.124 32.657 31.823 -0.484 0.000 0.999 150 V HN 0.871 nan 8.190 nan 0.000 0.439 151 D N 4.704 124.932 120.400 -0.287 0.000 2.708 151 D HA -0.204 4.436 4.640 0.000 0.000 0.236 151 D C 0.979 177.218 176.300 -0.101 0.000 1.146 151 D CA 1.159 55.068 54.000 -0.153 0.000 0.662 151 D CB -0.853 39.909 40.800 -0.063 0.000 1.059 151 D HN 0.876 nan 8.370 nan 0.000 0.428 152 N N -3.272 115.369 118.700 -0.099 0.000 2.936 152 N HA -0.233 4.507 4.740 0.000 0.000 0.236 152 N C 0.274 175.752 175.510 -0.054 0.000 0.930 152 N CA 1.422 54.434 53.050 -0.064 0.000 0.966 152 N CB -1.297 37.161 38.487 -0.049 0.000 1.090 152 N HN 0.592 nan 8.380 nan 0.000 0.592 153 A N 0.949 123.726 122.820 -0.072 0.000 2.354 153 A HA 0.531 4.851 4.320 0.000 0.000 0.281 153 A C 0.471 178.032 177.584 -0.038 0.000 1.174 153 A CA -0.289 51.714 52.037 -0.057 0.000 0.828 153 A CB 0.336 19.289 19.000 -0.078 0.000 1.099 153 A HN 0.189 nan 8.150 nan 0.000 0.516 154 L N 2.695 123.910 121.223 -0.014 0.000 2.416 154 L HA 0.169 4.509 4.340 0.000 0.000 0.272 154 L C 0.663 177.548 176.870 0.025 0.000 1.161 154 L CA 0.601 55.449 54.840 0.013 0.000 0.845 154 L CB 0.515 42.581 42.059 0.010 0.000 1.119 154 L HN 0.634 nan 8.230 nan 0.000 0.464 155 Q N 1.812 121.653 119.800 0.068 0.000 2.221 155 Q HA 0.714 5.055 4.340 0.000 0.000 0.242 155 Q C -0.363 175.681 176.000 0.074 0.000 0.940 155 Q CA -0.419 55.426 55.803 0.071 0.000 0.896 155 Q CB 1.952 30.760 28.738 0.117 0.000 1.226 155 Q HN 0.694 nan 8.270 nan 0.000 0.463 156 S N -2.424 113.307 115.700 0.052 0.000 2.537 156 S HA 0.573 5.043 4.470 0.000 0.000 0.271 156 S C 0.254 174.876 174.600 0.037 0.000 1.148 156 S CA -0.114 58.116 58.200 0.050 0.000 0.868 156 S CB 1.460 64.681 63.200 0.036 0.000 1.115 156 S HN 1.013 nan 8.310 nan 0.000 0.461 157 G N 2.163 110.987 108.800 0.040 0.000 2.258 157 G HA2 -0.280 3.680 3.960 0.000 0.000 0.274 157 G HA3 -0.280 3.680 3.960 0.000 0.000 0.274 157 G C 0.154 175.064 174.900 0.017 0.000 1.021 157 G CA 0.658 45.776 45.100 0.029 0.000 0.798 157 G HN 1.711 nan 8.290 nan 0.000 0.507 158 N N -1.167 117.541 118.700 0.013 0.000 2.387 158 N HA 0.313 5.053 4.740 0.000 0.000 0.259 158 N C -0.150 175.330 175.510 -0.051 0.000 1.369 158 N CA 0.480 53.519 53.050 -0.019 0.000 0.867 158 N CB 0.116 38.586 38.487 -0.029 0.000 1.341 158 N HN 0.949 nan 8.380 nan 0.000 0.495 159 S N -0.811 114.886 115.700 -0.004 0.000 2.535 159 S HA 0.552 5.022 4.470 0.000 0.000 0.272 159 S C -1.227 173.416 174.600 0.071 0.000 1.149 159 S CA -0.812 57.393 58.200 0.009 0.000 0.888 159 S CB 2.192 65.424 63.200 0.054 0.000 1.110 159 S HN 0.162 nan 8.310 nan 0.000 0.463 160 Q N 1.171 121.015 119.800 0.075 0.000 2.416 160 Q HA 0.703 5.043 4.340 0.000 0.000 0.279 160 Q C -0.956 175.116 176.000 0.119 0.000 1.101 160 Q CA -1.055 54.798 55.803 0.083 0.000 0.830 160 Q CB 2.285 31.055 28.738 0.052 0.000 1.402 160 Q HN 0.882 nan 8.270 nan 0.000 0.445 161 E N -0.402 119.862 120.200 0.107 0.000 2.416 161 E HA 0.718 5.068 4.350 0.000 0.000 0.273 161 E C -1.395 175.262 176.600 0.095 0.000 0.935 161 E CA -0.889 55.582 56.400 0.119 0.000 0.784 161 E CB 2.320 32.096 29.700 0.126 0.000 1.301 161 E HN 0.346 nan 8.360 nan 0.000 0.454 162 S N 0.554 116.316 115.700 0.103 0.000 2.540 162 S HA 0.540 5.010 4.470 0.000 0.000 0.275 162 S C -1.442 173.227 174.600 0.115 0.000 1.123 162 S CA -0.578 57.678 58.200 0.094 0.000 0.907 162 S CB 1.599 64.846 63.200 0.079 0.000 1.081 162 S HN 0.445 nan 8.310 nan 0.000 0.476 163 V N 3.151 123.133 119.914 0.113 0.000 2.680 163 V HA 0.632 4.752 4.120 0.000 0.000 0.309 163 V C 0.691 176.867 176.094 0.137 0.000 1.052 163 V CA -0.853 61.532 62.300 0.142 0.000 0.908 163 V CB 1.673 33.575 31.823 0.132 0.000 1.001 163 V HN 1.001 nan 8.190 nan 0.000 0.431 164 T N 0.228 114.866 114.554 0.141 0.000 2.828 164 T HA 0.475 4.825 4.350 0.000 0.000 0.290 164 T C -0.065 174.733 174.700 0.163 0.000 1.019 164 T CA -0.340 61.827 62.100 0.112 0.000 1.031 164 T CB 1.350 70.248 68.868 0.051 0.000 1.001 164 T HN 0.692 nan 8.240 nan 0.000 0.531 165 E N 0.294 120.568 120.200 0.123 0.000 2.371 165 E HA 0.179 4.529 4.350 0.000 0.000 0.257 165 E C 0.192 176.693 176.600 -0.164 0.000 1.134 165 E CA -0.235 56.247 56.400 0.137 0.000 0.919 165 E CB 0.510 30.374 29.700 0.273 0.000 1.025 165 E HN 0.637 nan 8.360 nan 0.000 0.438 166 Q N 1.264 120.722 119.800 -0.570 0.000 2.326 166 Q HA -0.084 4.256 4.340 0.000 0.000 0.314 166 Q C -0.637 175.003 176.000 -0.601 0.000 1.091 166 Q CA 0.640 55.843 55.803 -1.000 0.000 0.974 166 Q CB 0.405 28.280 28.738 -1.438 0.000 1.220 166 Q HN 0.495 nan 8.270 nan 0.000 0.398 167 D N -0.157 119.964 120.400 -0.464 0.000 2.362 167 D HA 0.017 4.657 4.640 0.000 0.000 0.242 167 D C 0.302 176.500 176.300 -0.170 0.000 1.132 167 D CA 0.157 54.013 54.000 -0.240 0.000 0.907 167 D CB 0.917 41.597 40.800 -0.200 0.000 1.195 167 D HN 0.382 nan 8.370 nan 0.000 0.429 168 S N 1.566 117.233 115.700 -0.055 0.000 2.387 168 S HA -0.069 4.401 4.470 0.000 0.000 0.226 168 S C 1.544 176.131 174.600 -0.021 0.000 1.026 168 S CA 0.645 58.850 58.200 0.008 0.000 0.972 168 S CB -0.009 63.215 63.200 0.040 0.000 0.814 168 S HN 0.467 nan 8.310 nan 0.000 0.477 169 K N 0.924 121.297 120.400 -0.044 0.000 2.099 169 K HA -0.012 4.308 4.320 0.000 0.000 0.203 169 K C 1.165 177.721 176.600 -0.072 0.000 1.047 169 K CA 1.489 57.750 56.287 -0.043 0.000 0.963 169 K CB -0.076 32.404 32.500 -0.033 0.000 0.759 169 K HN 0.410 nan 8.250 nan 0.000 0.451 170 D N -1.412 118.924 120.400 -0.107 0.000 2.469 170 D HA 0.049 4.689 4.640 0.000 0.000 0.213 170 D C -0.155 176.015 176.300 -0.217 0.000 1.135 170 D CA -0.045 53.875 54.000 -0.132 0.000 0.834 170 D CB 0.562 41.300 40.800 -0.103 0.000 1.009 170 D HN -0.120 nan 8.370 nan 0.000 0.507 171 S N -0.667 114.874 115.700 -0.265 0.000 3.635 171 S HA -0.167 4.303 4.470 0.000 0.000 0.328 171 S C 0.495 174.791 174.600 -0.506 0.000 1.135 171 S CA 1.003 58.959 58.200 -0.406 0.000 0.942 171 S CB -2.693 60.276 63.200 -0.384 0.000 0.930 171 S HN 0.852 nan 8.310 nan 0.000 0.512 172 T N -1.578 112.724 114.554 -0.420 0.000 2.937 172 T HA 0.771 5.121 4.350 0.000 0.000 0.283 172 T C -0.296 174.040 174.700 -0.606 0.000 1.012 172 T CA -0.729 61.138 62.100 -0.389 0.000 0.997 172 T CB 1.028 69.780 68.868 -0.194 0.000 1.136 172 T HN 0.167 nan 8.240 nan 0.000 0.551 173 Y N -0.526 119.485 120.300 -0.481 0.000 2.487 173 Y HA 0.645 5.195 4.550 0.000 0.000 0.337 173 Y C 0.524 175.925 175.900 -0.831 0.000 1.076 173 Y CA -0.811 56.888 58.100 -0.668 0.000 1.115 173 Y CB 2.384 40.332 38.460 -0.854 0.000 1.235 173 Y HN 0.711 nan 8.280 nan 0.000 0.468 174 S N 2.335 117.919 115.700 -0.194 0.000 2.536 174 S HA 0.690 5.160 4.470 0.000 0.000 0.287 174 S C -1.605 173.167 174.600 0.286 0.000 1.101 174 S CA -0.772 57.489 58.200 0.102 0.000 0.950 174 S CB 1.726 64.983 63.200 0.095 0.000 1.056 174 S HN 0.583 nan 8.310 nan 0.000 0.481 175 L N 2.428 123.931 121.223 0.467 0.000 2.388 175 L HA 0.846 5.186 4.340 0.000 0.000 0.264 175 L C -0.938 176.064 176.870 0.220 0.000 0.998 175 L CA -0.262 54.772 54.840 0.324 0.000 0.817 175 L CB 2.007 44.279 42.059 0.354 0.000 1.338 175 L HN 0.789 nan 8.230 nan 0.000 0.414 176 S N 1.998 117.803 115.700 0.175 0.000 2.557 176 S HA 0.675 5.146 4.470 0.000 0.000 0.291 176 S C -0.920 173.791 174.600 0.185 0.000 1.116 176 S CA -0.588 57.718 58.200 0.176 0.000 0.992 176 S CB 1.843 65.132 63.200 0.149 0.000 1.028 176 S HN 0.645 nan 8.310 nan 0.000 0.484 177 S N 1.560 117.411 115.700 0.251 0.000 2.503 177 S HA 0.760 5.230 4.470 0.000 0.000 0.301 177 S C -0.898 173.964 174.600 0.436 0.000 1.087 177 S CA -0.428 57.977 58.200 0.342 0.000 1.042 177 S CB 1.244 64.687 63.200 0.405 0.000 1.043 177 S HN 0.829 nan 8.310 nan 0.000 0.489 178 T N 4.773 119.491 114.554 0.273 0.000 2.864 178 T HA 0.346 4.696 4.350 0.000 0.000 0.310 178 T C -0.783 173.838 174.700 -0.132 0.000 1.040 178 T CA -0.408 61.746 62.100 0.089 0.000 0.977 178 T CB 0.803 69.692 68.868 0.035 0.000 0.976 178 T HN 0.486 nan 8.240 nan 0.000 0.459 179 L N 4.254 125.155 121.223 -0.537 0.000 2.313 179 L HA 0.459 4.799 4.340 0.000 0.000 0.282 179 L C -0.075 176.561 176.870 -0.389 0.000 1.092 179 L CA 0.576 54.980 54.840 -0.727 0.000 0.831 179 L CB 0.451 41.638 42.059 -1.453 0.000 1.159 179 L HN 0.580 nan 8.230 nan 0.000 0.442 180 T N 6.365 120.777 114.554 -0.238 0.000 2.791 180 T HA 0.631 4.981 4.350 0.000 0.000 0.288 180 T C -0.586 174.052 174.700 -0.103 0.000 0.999 180 T CA -0.373 61.634 62.100 -0.154 0.000 0.952 180 T CB 0.858 69.666 68.868 -0.101 0.000 0.938 180 T HN 0.229 nan 8.240 nan 0.000 0.444 181 L N 2.456 123.625 121.223 -0.089 0.000 2.301 181 L HA 0.692 5.032 4.340 0.000 0.000 0.264 181 L C 0.618 177.486 176.870 -0.002 0.000 1.016 181 L CA -0.741 54.093 54.840 -0.010 0.000 0.821 181 L CB 1.899 44.002 42.059 0.073 0.000 1.346 181 L HN 0.722 nan 8.230 nan 0.000 0.429 182 S N -0.283 115.442 115.700 0.040 0.000 2.586 182 S HA 0.270 4.740 4.470 0.000 0.000 0.274 182 S C 1.007 175.659 174.600 0.087 0.000 1.281 182 S CA -0.465 57.760 58.200 0.041 0.000 1.035 182 S CB 0.903 64.128 63.200 0.041 0.000 0.962 182 S HN 0.653 nan 8.310 nan 0.000 0.512 183 K N 1.858 122.300 120.400 0.070 0.000 2.107 183 K HA -0.279 4.041 4.320 0.000 0.000 0.211 183 K C 2.141 178.832 176.600 0.152 0.000 1.049 183 K CA 1.805 58.163 56.287 0.118 0.000 0.927 183 K CB -0.970 31.574 32.500 0.074 0.000 0.714 183 K HN 0.821 nan 8.250 nan 0.000 0.452 184 A N 1.825 124.706 122.820 0.101 0.000 1.849 184 A HA -0.263 4.057 4.320 0.000 0.000 0.217 184 A C 1.842 179.494 177.584 0.113 0.000 1.202 184 A CA 2.271 54.359 52.037 0.085 0.000 0.629 184 A CB -0.948 18.088 19.000 0.059 0.000 0.834 184 A HN 0.476 nan 8.150 nan 0.000 0.447 185 D N -1.783 118.704 120.400 0.143 0.000 2.104 185 D HA -0.182 4.458 4.640 0.000 0.000 0.194 185 D C 1.738 178.235 176.300 0.328 0.000 0.994 185 D CA 1.813 55.938 54.000 0.208 0.000 0.830 185 D CB -0.565 40.354 40.800 0.198 0.000 0.959 185 D HN 0.594 nan 8.370 nan 0.000 0.452 186 Y N 1.789 122.199 120.300 0.184 0.000 2.256 186 Y HA -0.179 4.371 4.550 0.000 0.000 0.288 186 Y C 1.592 177.656 175.900 0.272 0.000 1.155 186 Y CA 1.467 59.702 58.100 0.225 0.000 1.203 186 Y CB -0.078 38.404 38.460 0.037 0.000 0.980 186 Y HN -0.010 nan 8.280 nan 0.000 0.530 187 E N 0.202 120.444 120.200 0.071 0.000 2.465 187 E HA -0.016 4.334 4.350 0.000 0.000 0.191 187 E C 0.657 177.217 176.600 -0.067 0.000 1.053 187 E CA 0.208 56.577 56.400 -0.051 0.000 0.869 187 E CB 0.005 29.724 29.700 0.032 0.000 0.977 187 E HN 0.575 nan 8.360 nan 0.000 0.483 188 K N 0.299 120.646 120.400 -0.088 0.000 2.618 188 K HA 0.191 4.511 4.320 0.000 0.000 0.207 188 K C -0.359 175.860 176.600 -0.634 0.000 1.058 188 K CA -0.246 55.868 56.287 -0.289 0.000 1.086 188 K CB 0.425 32.746 32.500 -0.298 0.000 0.827 188 K HN -0.036 nan 8.250 nan 0.000 0.481 189 H N 0.066 119.093 119.070 -0.072 0.000 3.046 189 H HA 0.188 4.744 4.556 0.000 0.000 0.363 189 H C -0.537 174.671 175.328 -0.200 0.000 1.203 189 H CA -0.763 55.174 56.048 -0.184 0.000 1.169 189 H CB 2.684 32.251 29.762 -0.326 0.000 1.851 189 H HN -0.020 nan 8.280 nan 0.000 0.546 190 K N 1.035 121.369 120.400 -0.110 0.000 2.216 190 K HA 0.205 4.525 4.320 0.000 0.000 0.207 190 K C 0.057 176.586 176.600 -0.118 0.000 1.041 190 K CA 0.286 56.540 56.287 -0.056 0.000 0.966 190 K CB 0.634 33.117 32.500 -0.029 0.000 0.955 190 K HN 0.198 nan 8.250 nan 0.000 0.468 191 V N 3.082 122.862 119.914 -0.224 0.000 2.405 191 V HA 0.098 4.218 4.120 0.000 0.000 0.264 191 V C -0.985 174.828 176.094 -0.469 0.000 1.048 191 V CA -0.072 62.083 62.300 -0.241 0.000 0.966 191 V CB -0.085 31.645 31.823 -0.155 0.000 1.015 191 V HN 0.162 nan 8.190 nan 0.000 0.477 192 Y N 3.550 123.613 120.300 -0.395 0.000 2.342 192 Y HA 0.682 5.232 4.550 0.000 0.000 0.338 192 Y C 0.428 176.134 175.900 -0.324 0.000 0.965 192 Y CA -0.322 57.536 58.100 -0.403 0.000 1.159 192 Y CB 1.642 39.703 38.460 -0.666 0.000 1.157 192 Y HN 0.684 nan 8.280 nan 0.000 0.486 193 A N 2.294 125.144 122.820 0.050 0.000 2.401 193 A HA 0.704 5.024 4.320 0.000 0.000 0.310 193 A C -1.459 176.145 177.584 0.034 0.000 1.075 193 A CA -0.707 51.342 52.037 0.020 0.000 0.746 193 A CB 1.186 20.161 19.000 -0.042 0.000 1.277 193 A HN 0.805 nan 8.150 nan 0.000 0.425 194 c N 1.748 120.261 118.600 -0.144 0.000 2.340 194 c HA 0.722 5.292 4.570 0.000 0.000 0.323 194 c C -0.394 173.508 174.090 -0.314 0.000 1.260 194 c CA -0.310 55.745 56.329 -0.458 0.000 1.464 194 c CB 0.027 42.141 42.510 -0.659 0.000 2.156 194 c HN 0.920 nan 8.230 nan 0.000 0.476 195 E N 4.308 124.323 120.200 -0.308 0.000 2.158 195 E HA 0.642 4.992 4.350 0.000 0.000 0.271 195 E C -1.447 175.024 176.600 -0.215 0.000 0.911 195 E CA -0.379 55.897 56.400 -0.207 0.000 0.767 195 E CB 1.689 31.305 29.700 -0.139 0.000 1.120 195 E HN 0.606 nan 8.360 nan 0.000 0.405 196 V N 3.954 123.761 119.914 -0.179 0.000 2.409 196 V HA 0.329 4.449 4.120 0.000 0.000 0.291 196 V C -0.153 175.872 176.094 -0.115 0.000 1.020 196 V CA -0.674 61.524 62.300 -0.170 0.000 0.848 196 V CB 1.691 33.399 31.823 -0.191 0.000 0.990 196 V HN 0.818 nan 8.190 nan 0.000 0.430 197 T N 1.682 116.178 114.554 -0.096 0.000 2.771 197 T HA 0.630 4.980 4.350 0.000 0.000 0.281 197 T C -0.686 174.006 174.700 -0.012 0.000 0.982 197 T CA -0.564 61.502 62.100 -0.056 0.000 0.978 197 T CB 1.204 70.038 68.868 -0.058 0.000 0.930 197 T HN 0.798 nan 8.240 nan 0.000 0.447 198 H N 1.897 120.897 119.070 -0.118 0.000 2.996 198 H HA 0.241 4.797 4.556 0.000 0.000 0.368 198 H C 0.537 175.827 175.328 -0.063 0.000 1.185 198 H CA -0.562 55.418 56.048 -0.114 0.000 1.160 198 H CB 2.463 32.126 29.762 -0.165 0.000 1.820 198 H HN 0.802 nan 8.280 nan 0.000 0.547 199 Q N 2.500 121.857 119.800 -0.739 0.000 2.248 199 Q HA -0.082 4.258 4.340 0.000 0.000 0.208 199 Q C 1.147 176.961 176.000 -0.310 0.000 0.984 199 Q CA 1.910 57.432 55.803 -0.469 0.000 0.875 199 Q CB -0.208 28.266 28.738 -0.440 0.000 0.910 199 Q HN 0.816 nan 8.270 nan 0.000 0.433 200 G N 0.217 108.830 108.800 -0.311 0.000 3.026 200 G HA2 0.171 4.131 3.960 0.000 0.000 0.208 200 G HA3 0.171 4.131 3.960 0.000 0.000 0.208 200 G C 0.105 175.061 174.900 0.094 0.000 1.169 200 G CA -0.244 44.898 45.100 0.070 0.000 0.788 200 G HN 0.176 nan 8.290 nan 0.000 0.533 201 L N 1.365 122.614 121.223 0.042 0.000 2.319 201 L HA 0.209 4.549 4.340 0.000 0.000 0.281 201 L C 1.670 178.534 176.870 -0.011 0.000 1.005 201 L CA -0.567 54.287 54.840 0.024 0.000 0.828 201 L CB 1.986 44.060 42.059 0.025 0.000 1.227 201 L HN 0.185 nan 8.230 nan 0.000 0.415 202 S N 0.710 116.404 115.700 -0.009 0.000 2.419 202 S HA -0.084 4.386 4.470 0.000 0.000 0.235 202 S C 0.786 175.373 174.600 -0.022 0.000 1.019 202 S CA 0.671 58.861 58.200 -0.017 0.000 0.982 202 S CB 0.056 63.249 63.200 -0.011 0.000 0.789 202 S HN 0.535 nan 8.310 nan 0.000 0.490 203 S N 1.413 117.099 115.700 -0.023 0.000 2.572 203 S HA 0.571 5.041 4.470 0.000 0.000 0.274 203 S C -3.122 171.458 174.600 -0.035 0.000 1.150 203 S CA -1.478 56.705 58.200 -0.029 0.000 0.944 203 S CB 1.155 64.338 63.200 -0.027 0.000 1.071 203 S HN 0.048 nan 8.310 nan 0.000 0.479 204 P HA 0.052 nan 4.420 nan 0.000 0.261 204 P C -1.061 176.203 177.300 -0.060 0.000 1.173 204 P CA -0.030 63.038 63.100 -0.053 0.000 0.760 204 P CB 0.273 31.940 31.700 -0.055 0.000 0.783 205 V N 4.323 124.192 119.914 -0.074 0.000 2.472 205 V HA 0.372 4.492 4.120 0.000 0.000 0.290 205 V C 0.429 176.461 176.094 -0.104 0.000 1.037 205 V CA -0.029 62.220 62.300 -0.084 0.000 0.908 205 V CB 1.822 33.591 31.823 -0.090 0.000 0.985 205 V HN 0.483 nan 8.190 nan 0.000 0.454 206 T N 5.233 119.730 114.554 -0.096 0.000 2.809 206 T HA 0.449 4.799 4.350 0.000 0.000 0.284 206 T C -0.447 174.197 174.700 -0.092 0.000 0.992 206 T CA -0.783 61.256 62.100 -0.102 0.000 0.957 206 T CB 1.038 69.856 68.868 -0.083 0.000 0.942 206 T HN 0.435 nan 8.240 nan 0.000 0.439 207 K N 2.242 122.581 120.400 -0.102 0.000 2.156 207 K HA 0.856 5.176 4.320 0.000 0.000 0.250 207 K C -0.116 176.474 176.600 -0.017 0.000 0.955 207 K CA -0.668 55.580 56.287 -0.066 0.000 0.855 207 K CB 2.022 34.469 32.500 -0.088 0.000 1.101 207 K HN 0.845 nan 8.250 nan 0.000 0.434 208 S N 0.230 115.957 115.700 0.045 0.000 2.655 208 S HA 0.767 5.237 4.470 0.000 0.000 0.266 208 S C -1.126 173.592 174.600 0.197 0.000 1.149 208 S CA -1.012 57.226 58.200 0.063 0.000 0.818 208 S CB 1.050 64.237 63.200 -0.022 0.000 1.130 208 S HN 0.581 nan 8.310 nan 0.000 0.476 209 F N -1.351 118.680 119.950 0.136 0.000 2.817 209 F HA 0.733 5.261 4.527 0.000 0.000 0.317 209 F C -1.915 173.984 175.800 0.165 0.000 1.168 209 F CA -1.050 57.027 58.000 0.128 0.000 0.911 209 F CB 0.682 39.761 39.000 0.131 0.000 1.337 209 F HN 0.583 nan 8.300 nan 0.000 0.464 210 N N 1.414 120.399 118.700 0.475 0.000 2.342 210 N HA 0.321 5.061 4.740 0.000 0.000 0.293 210 N C -1.277 174.534 175.510 0.501 0.000 1.026 210 N CA -0.741 52.514 53.050 0.341 0.000 0.857 210 N CB 2.635 41.228 38.487 0.178 0.000 1.256 210 N HN 0.664 nan 8.380 nan 0.000 0.484 211 R N 0.556 121.314 120.500 0.430 0.000 2.590 211 R HA 0.244 4.584 4.340 0.000 0.000 0.274 211 R C 1.062 177.465 176.300 0.172 0.000 1.061 211 R CA 1.303 57.596 56.100 0.322 0.000 1.081 211 R CB 0.114 30.475 30.300 0.102 0.000 0.984 211 R HN 0.842 nan 8.270 nan 0.000 0.448 212 G N 2.954 111.839 108.800 0.141 0.000 2.579 212 G HA2 -0.319 3.641 3.960 0.000 0.000 0.222 212 G HA3 -0.319 3.641 3.960 0.000 0.000 0.222 212 G C 0.148 175.100 174.900 0.087 0.000 1.201 212 G CA 0.376 45.531 45.100 0.092 0.000 0.710 212 G HN 0.642 nan 8.290 nan 0.000 0.516 213 E N 0.149 120.415 120.200 0.110 0.000 3.655 213 E HA 0.512 4.862 4.350 0.000 0.000 0.280 213 E C 0.908 177.568 176.600 0.099 0.000 1.425 213 E CA -0.362 56.096 56.400 0.097 0.000 1.341 213 E CB 0.315 30.076 29.700 0.103 0.000 1.349 213 E HN 0.443 nan 8.360 nan 0.000 0.775 214 C N 0.000 119.352 119.300 0.087 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.053 59.018 0.059 0.000 1.963 214 C CB 0.000 27.770 27.740 0.050 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568