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 2hgv_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALLQKTRIIN SXLQAAAGKP VNFKEXAETL RDVIDSNIFV VSRRGKLLGY DATA SEQUENCE SINQQIENDR XKKXLEDRQF PEEYTKNLFN VPETSSNLDI NSEYTAFPVE DATA SEQUENCE NRDLFQAGLT TIVPIIGGGE RLGTLILSRL QDQFNDDDLI LAEYGATVVG DATA SEQUENCE XEIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.595 177.584 0.018 0.000 1.274 2 A CA 0.000 52.045 52.037 0.014 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 L N 0.968 122.202 121.223 0.019 0.000 2.043 3 L HA -0.110 4.228 4.340 -0.003 0.000 0.212 3 L C 2.023 178.906 176.870 0.022 0.000 1.075 3 L CA 2.904 57.759 54.840 0.024 0.000 0.752 3 L CB -0.769 41.302 42.059 0.020 0.000 0.891 3 L HN 0.963 nan 8.230 nan 0.000 0.432 4 L N -0.721 120.510 121.223 0.014 0.000 2.131 4 L HA -0.230 4.108 4.340 -0.003 0.000 0.210 4 L C 2.460 179.341 176.870 0.018 0.000 1.092 4 L CA 1.700 56.547 54.840 0.011 0.000 0.759 4 L CB -0.684 41.378 42.059 0.004 0.000 0.903 4 L HN 0.452 nan 8.230 nan 0.000 0.435 5 Q N -0.635 119.177 119.800 0.019 0.000 2.050 5 Q HA -0.240 4.098 4.340 -0.003 0.000 0.202 5 Q C 2.227 178.245 176.000 0.030 0.000 0.980 5 Q CA 2.034 57.850 55.803 0.021 0.000 0.840 5 Q CB -0.064 28.684 28.738 0.017 0.000 0.898 5 Q HN 0.535 nan 8.270 nan 0.000 0.424 6 K N -0.235 120.185 120.400 0.035 0.000 2.057 6 K HA -0.144 4.174 4.320 -0.003 0.000 0.207 6 K C 2.313 178.955 176.600 0.070 0.000 1.049 6 K CA 1.809 58.124 56.287 0.046 0.000 0.931 6 K CB -0.301 32.228 32.500 0.049 0.000 0.714 6 K HN 0.374 nan 8.250 nan 0.000 0.440 7 T N -0.617 113.984 114.554 0.078 0.000 2.746 7 T HA -0.140 4.208 4.350 -0.003 0.000 0.267 7 T C 1.944 176.714 174.700 0.116 0.000 1.039 7 T CA 0.894 63.068 62.100 0.123 0.000 1.142 7 T CB -0.234 68.670 68.868 0.060 0.000 0.866 7 T HN 0.153 nan 8.240 nan 0.000 0.444 8 R N 0.647 121.186 120.500 0.065 0.000 2.117 8 R HA 0.034 4.372 4.340 -0.003 0.000 0.243 8 R C 2.528 178.859 176.300 0.052 0.000 1.143 8 R CA 1.759 57.891 56.100 0.053 0.000 0.968 8 R CB -0.694 29.625 30.300 0.031 0.000 0.863 8 R HN 0.472 nan 8.270 nan 0.000 0.444 9 I N 0.438 121.036 120.570 0.046 0.000 2.179 9 I HA -0.308 3.861 4.170 -0.003 0.000 0.242 9 I C 2.186 178.320 176.117 0.028 0.000 1.088 9 I CA 1.451 62.770 61.300 0.030 0.000 1.357 9 I CB -0.270 37.744 38.000 0.022 0.000 1.051 9 I HN 0.146 nan 8.210 nan 0.000 0.409 10 I N 0.668 121.266 120.570 0.048 0.000 2.226 10 I HA -0.276 3.893 4.170 -0.003 0.000 0.245 10 I C 2.199 178.334 176.117 0.030 0.000 1.100 10 I CA 1.198 62.504 61.300 0.010 0.000 1.374 10 I CB -0.600 37.395 38.000 -0.009 0.000 1.057 10 I HN 0.293 nan 8.210 nan 0.000 0.413 11 N N 0.873 119.642 118.700 0.115 0.000 2.084 11 N HA -0.075 4.663 4.740 -0.003 0.000 0.190 11 N C 1.101 176.642 175.510 0.052 0.000 1.030 11 N CA 0.781 53.902 53.050 0.118 0.000 0.849 11 N CB -0.432 38.130 38.487 0.124 0.000 1.012 11 N HN 0.220 nan 8.380 nan 0.000 0.423 15 Q N 1.051 120.852 119.800 0.002 0.000 2.084 15 Q HA -0.077 4.261 4.340 -0.003 0.000 0.202 15 Q C 2.183 178.179 176.000 -0.007 0.000 0.978 15 Q CA 2.053 57.858 55.803 0.004 0.000 0.844 15 Q CB -0.029 28.717 28.738 0.012 0.000 0.898 15 Q HN 0.579 nan 8.270 nan 0.000 0.426 16 A N 0.514 123.326 122.820 -0.013 0.000 1.970 16 A HA 0.047 4.365 4.320 -0.003 0.000 0.216 16 A C 2.153 179.721 177.584 -0.027 0.000 1.170 16 A CA 1.245 53.271 52.037 -0.018 0.000 0.645 16 A CB -0.434 18.555 19.000 -0.019 0.000 0.816 16 A HN 0.364 nan 8.150 nan 0.000 0.447 17 A N -0.534 122.265 122.820 -0.035 0.000 2.067 17 A HA 0.517 4.836 4.320 -0.003 0.000 0.217 17 A C 1.379 178.934 177.584 -0.049 0.000 1.156 17 A CA 0.918 52.925 52.037 -0.050 0.000 0.683 17 A CB -0.518 18.443 19.000 -0.065 0.000 0.808 17 A HN 0.961 nan 8.150 nan 0.000 0.455 18 A N 0.505 123.303 122.820 -0.036 0.000 2.294 18 A HA 0.560 4.878 4.320 -0.003 0.000 0.316 18 A C 0.451 178.021 177.584 -0.024 0.000 1.359 18 A CA 0.206 52.224 52.037 -0.031 0.000 0.956 18 A CB -0.240 18.747 19.000 -0.020 0.000 1.155 18 A HN 0.714 nan 8.150 nan 0.000 0.544 19 G N 2.456 111.240 108.800 -0.026 0.000 2.487 19 G HA2 0.578 4.536 3.960 -0.003 0.000 0.314 19 G HA3 0.578 4.536 3.960 -0.003 0.000 0.314 19 G C -0.546 174.330 174.900 -0.040 0.000 1.267 19 G CA -0.577 44.502 45.100 -0.035 0.000 0.937 19 G HN 0.674 nan 8.290 nan 0.000 0.481 20 K N 2.195 122.563 120.400 -0.054 0.000 2.444 20 K HA 0.454 4.772 4.320 -0.003 0.000 0.252 20 K C -2.660 173.894 176.600 -0.078 0.000 0.993 20 K CA -1.888 54.364 56.287 -0.058 0.000 0.847 20 K CB 2.255 34.720 32.500 -0.058 0.000 1.340 20 K HN 0.184 nan 8.250 nan 0.000 0.446 21 P HA -0.073 nan 4.420 nan 0.000 0.251 21 P C -0.468 176.743 177.300 -0.149 0.000 1.154 21 P CA 0.037 63.080 63.100 -0.096 0.000 0.805 21 P CB -0.040 31.615 31.700 -0.076 0.000 0.759 22 V N 3.679 123.474 119.914 -0.199 0.000 2.923 22 V HA -0.206 3.912 4.120 -0.003 0.000 0.286 22 V C 1.093 176.940 176.094 -0.413 0.000 1.376 22 V CA 1.050 63.145 62.300 -0.341 0.000 1.423 22 V CB -0.311 31.228 31.823 -0.473 0.000 0.865 22 V HN 0.670 nan 8.190 nan 0.000 0.514 23 N N 3.663 122.111 118.700 -0.420 0.000 2.664 23 N HA 0.338 5.077 4.740 -0.003 0.000 0.257 23 N C 0.043 175.399 175.510 -0.255 0.000 1.108 23 N CA -0.525 52.346 53.050 -0.298 0.000 0.822 23 N CB 0.740 39.129 38.487 -0.164 0.000 1.199 23 N HN 0.385 nan 8.380 nan 0.000 0.529 24 F N 1.388 121.305 119.950 -0.055 0.000 2.407 24 F HA 0.054 4.580 4.527 -0.002 0.000 0.299 24 F C 2.197 177.947 175.800 -0.084 0.000 1.097 24 F CA 0.482 58.445 58.000 -0.063 0.000 1.422 24 F CB -0.019 38.953 39.000 -0.047 0.000 1.067 24 F HN 0.367 nan 8.300 nan 0.000 0.539 25 K N 1.338 121.771 120.400 0.055 0.000 2.026 25 K HA -0.170 4.149 4.320 -0.003 0.000 0.208 25 K C 0.985 177.544 176.600 -0.069 0.000 1.048 25 K CA 1.045 57.301 56.287 -0.052 0.000 0.929 25 K CB -0.420 32.025 32.500 -0.091 0.000 0.713 25 K HN 0.317 nan 8.250 nan 0.000 0.439 29 E N 0.452 120.600 120.200 -0.087 0.000 2.072 29 E HA -0.072 4.276 4.350 -0.003 0.000 0.190 29 E C 1.787 178.353 176.600 -0.058 0.000 0.982 29 E CA 1.667 58.019 56.400 -0.080 0.000 0.803 29 E CB -0.122 29.529 29.700 -0.082 0.000 0.755 29 E HN 0.605 nan 8.360 nan 0.000 0.453 30 T N 1.729 116.251 114.554 -0.053 0.000 2.652 30 T HA -0.173 4.175 4.350 -0.003 0.000 0.267 30 T C 1.951 176.631 174.700 -0.034 0.000 1.039 30 T CA 1.027 63.102 62.100 -0.042 0.000 1.153 30 T CB -0.320 68.518 68.868 -0.050 0.000 0.863 30 T HN 0.090 nan 8.240 nan 0.000 0.428 31 L N 0.582 121.779 121.223 -0.042 0.000 2.079 31 L HA -0.126 4.212 4.340 -0.003 0.000 0.210 31 L C 2.872 179.733 176.870 -0.014 0.000 1.081 31 L CA 1.469 56.293 54.840 -0.027 0.000 0.752 31 L CB -0.576 41.460 42.059 -0.039 0.000 0.896 31 L HN 0.220 nan 8.230 nan 0.000 0.433 32 R N 0.378 120.858 120.500 -0.035 0.000 2.083 32 R HA -0.198 4.140 4.340 -0.003 0.000 0.237 32 R C 1.854 178.148 176.300 -0.010 0.000 1.137 32 R CA 2.052 58.135 56.100 -0.029 0.000 0.951 32 R CB -0.211 30.054 30.300 -0.058 0.000 0.851 32 R HN 0.300 nan 8.270 nan 0.000 0.434 33 D N 0.084 120.475 120.400 -0.015 0.000 2.123 33 D HA -0.153 4.485 4.640 -0.003 0.000 0.196 33 D C 1.857 178.161 176.300 0.006 0.000 0.992 33 D CA 1.846 55.842 54.000 -0.006 0.000 0.833 33 D CB -0.095 40.698 40.800 -0.011 0.000 0.954 33 D HN 0.365 nan 8.370 nan 0.000 0.455 34 V N -1.655 118.267 119.914 0.013 0.000 3.174 34 V HA 0.119 4.237 4.120 -0.003 0.000 0.254 34 V C 1.948 178.068 176.094 0.043 0.000 1.120 34 V CA 0.596 62.913 62.300 0.027 0.000 1.114 34 V CB -0.298 31.545 31.823 0.033 0.000 0.756 34 V HN 0.067 nan 8.190 nan 0.000 0.467 35 I N 0.152 120.753 120.570 0.052 0.000 3.854 35 I HA 0.245 4.413 4.170 -0.003 0.000 0.312 35 I C 0.832 176.994 176.117 0.075 0.000 1.273 35 I CA 0.664 62.019 61.300 0.091 0.000 1.298 35 I CB 0.076 38.155 38.000 0.132 0.000 1.071 35 I HN 0.338 nan 8.210 nan 0.000 0.428 36 D N 2.357 122.783 120.400 0.043 0.000 2.760 36 D HA -0.159 4.479 4.640 -0.003 0.000 0.244 36 D C -0.197 176.123 176.300 0.033 0.000 1.123 36 D CA 0.907 54.920 54.000 0.023 0.000 0.719 36 D CB -0.546 40.256 40.800 0.003 0.000 1.045 36 D HN 0.513 nan 8.370 nan 0.000 0.426 37 S N -0.220 115.514 115.700 0.056 0.000 2.588 37 S HA 0.590 5.058 4.470 -0.003 0.000 0.269 37 S C -0.367 174.247 174.600 0.023 0.000 1.157 37 S CA -1.137 57.117 58.200 0.091 0.000 0.824 37 S CB 1.230 64.582 63.200 0.254 0.000 1.126 37 S HN 0.082 nan 8.310 nan 0.000 0.464 38 N N 1.005 119.706 118.700 0.002 0.000 2.441 38 N HA 0.352 5.090 4.740 -0.003 0.000 0.251 38 N C -0.671 174.667 175.510 -0.286 0.000 1.242 38 N CA 0.145 53.091 53.050 -0.174 0.000 0.898 38 N CB 0.054 38.459 38.487 -0.138 0.000 1.100 38 N HN 0.612 nan 8.380 nan 0.000 0.443 39 I N 2.197 122.422 120.570 -0.574 0.000 2.499 39 I HA 0.383 4.551 4.170 -0.003 0.000 0.288 39 I C -0.992 174.679 176.117 -0.744 0.000 1.048 39 I CA -0.425 60.613 61.300 -0.437 0.000 1.062 39 I CB 0.906 38.778 38.000 -0.214 0.000 1.238 39 I HN 0.271 nan 8.210 nan 0.000 0.426 40 F N 4.982 124.917 119.950 -0.025 0.000 2.539 40 F HA 0.486 5.011 4.527 -0.003 0.000 0.318 40 F C 0.010 175.707 175.800 -0.172 0.000 1.135 40 F CA -0.994 56.950 58.000 -0.093 0.000 0.915 40 F CB 1.947 40.817 39.000 -0.217 0.000 1.176 40 F HN -0.031 nan 8.300 nan 0.000 0.440 41 V N 4.464 124.358 119.914 -0.034 0.000 2.328 41 V HA 0.489 4.607 4.120 -0.003 0.000 0.278 41 V C -0.379 175.589 176.094 -0.211 0.000 1.021 41 V CA -0.691 61.518 62.300 -0.152 0.000 0.838 41 V CB 1.243 32.933 31.823 -0.222 0.000 0.999 41 V HN 0.549 nan 8.190 nan 0.000 0.447 42 V N 4.637 124.402 119.914 -0.247 0.000 2.448 42 V HA 0.488 4.606 4.120 -0.003 0.000 0.295 42 V C 0.570 176.525 176.094 -0.231 0.000 1.025 42 V CA -0.355 61.774 62.300 -0.286 0.000 0.859 42 V CB 2.169 33.763 31.823 -0.382 0.000 0.988 42 V HN 0.987 nan 8.190 nan 0.000 0.431 43 S N 5.390 120.980 115.700 -0.183 0.000 2.634 43 S HA 0.301 4.769 4.470 -0.003 0.000 0.261 43 S C 1.179 175.713 174.600 -0.111 0.000 1.271 43 S CA -0.325 57.796 58.200 -0.131 0.000 0.985 43 S CB 0.670 63.822 63.200 -0.079 0.000 0.968 43 S HN 0.635 nan 8.310 nan 0.000 0.568 44 R N 0.412 120.894 120.500 -0.031 0.000 2.103 44 R HA -0.047 4.291 4.340 -0.003 0.000 0.242 44 R C 1.977 178.337 176.300 0.101 0.000 1.142 44 R CA 1.689 57.838 56.100 0.081 0.000 0.960 44 R CB -0.308 30.166 30.300 0.291 0.000 0.858 44 R HN 0.609 nan 8.270 nan 0.000 0.439 45 R N -0.627 119.919 120.500 0.076 0.000 2.388 45 R HA 0.117 4.455 4.340 -0.003 0.000 0.247 45 R C 0.557 176.887 176.300 0.050 0.000 0.931 45 R CA 0.522 56.670 56.100 0.080 0.000 1.082 45 R CB 1.138 31.481 30.300 0.072 0.000 1.135 45 R HN 0.480 nan 8.270 nan 0.000 0.525 46 G N 1.572 110.378 108.800 0.010 0.000 2.179 46 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.220 46 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.220 46 G C 0.036 174.937 174.900 0.003 0.000 0.990 46 G CA -0.343 44.772 45.100 0.024 0.000 0.646 46 G HN 0.267 nan 8.290 nan 0.000 0.517 47 K N 0.822 121.212 120.400 -0.017 0.000 2.368 47 K HA 0.451 4.769 4.320 -0.003 0.000 0.282 47 K C 0.541 177.104 176.600 -0.063 0.000 1.035 47 K CA -0.587 55.692 56.287 -0.012 0.000 0.973 47 K CB 0.129 32.628 32.500 -0.002 0.000 0.957 47 K HN 0.198 nan 8.250 nan 0.000 0.474 48 L N 7.406 128.613 121.223 -0.026 0.000 2.407 48 L HA 0.041 4.379 4.340 -0.003 0.000 0.282 48 L C 1.183 178.066 176.870 0.022 0.000 1.110 48 L CA -0.188 54.639 54.840 -0.022 0.000 0.863 48 L CB 0.413 42.522 42.059 0.083 0.000 1.207 48 L HN 0.765 nan 8.230 nan 0.000 0.454 49 L N 3.368 124.550 121.223 -0.069 0.000 2.179 49 L HA 0.168 4.506 4.340 -0.003 0.000 0.208 49 L C 1.057 177.958 176.870 0.052 0.000 1.096 49 L CA 0.394 55.185 54.840 -0.082 0.000 0.779 49 L CB -0.308 41.479 42.059 -0.452 0.000 0.922 49 L HN 0.679 nan 8.230 nan 0.000 0.443 50 G N -1.312 107.510 108.800 0.037 0.000 2.703 50 G HA2 0.519 4.477 3.960 -0.003 0.000 0.294 50 G HA3 0.519 4.477 3.960 -0.003 0.000 0.294 50 G C -2.054 172.927 174.900 0.134 0.000 1.451 50 G CA -0.351 44.804 45.100 0.091 0.000 0.869 50 G HN 0.032 nan 8.290 nan 0.000 0.516 51 Y N -1.592 118.686 120.300 -0.036 0.000 2.638 51 Y HA 0.858 5.407 4.550 -0.002 0.000 0.335 51 Y C -0.719 175.094 175.900 -0.145 0.000 1.155 51 Y CA -1.358 56.664 58.100 -0.130 0.000 1.046 51 Y CB 1.834 40.279 38.460 -0.025 0.000 1.303 51 Y HN 0.899 nan 8.280 nan 0.000 0.460 52 S N 2.472 118.066 115.700 -0.176 0.000 2.649 52 S HA 0.647 5.115 4.470 -0.003 0.000 0.274 52 S C -2.041 172.479 174.600 -0.134 0.000 1.176 52 S CA -0.587 57.503 58.200 -0.184 0.000 0.988 52 S CB 0.632 63.729 63.200 -0.172 0.000 1.071 52 S HN 0.610 nan 8.310 nan 0.000 0.478 53 I N 4.839 125.399 120.570 -0.018 0.000 2.336 53 I HA 0.391 4.559 4.170 -0.003 0.000 0.292 53 I C 0.980 177.093 176.117 -0.006 0.000 0.991 53 I CA -0.441 60.862 61.300 0.004 0.000 1.227 53 I CB 1.409 39.483 38.000 0.124 0.000 1.366 53 I HN 0.791 nan 8.210 nan 0.000 0.466 54 N N 4.237 122.929 118.700 -0.014 0.000 2.454 54 N HA 0.015 4.753 4.740 -0.003 0.000 0.177 54 N C 0.116 175.647 175.510 0.034 0.000 1.049 54 N CA 0.474 53.528 53.050 0.006 0.000 0.887 54 N CB 0.598 39.087 38.487 0.003 0.000 1.095 54 N HN 0.688 nan 8.380 nan 0.000 0.446 55 Q N 0.908 120.737 119.800 0.049 0.000 2.327 55 Q HA 0.265 4.603 4.340 -0.003 0.000 0.270 55 Q C -1.251 174.795 176.000 0.077 0.000 1.022 55 Q CA -0.930 54.917 55.803 0.073 0.000 0.773 55 Q CB 1.024 29.824 28.738 0.103 0.000 1.251 55 Q HN 0.163 nan 8.270 nan 0.000 0.457 56 Q N 3.720 123.568 119.800 0.080 0.000 2.274 56 Q HA 0.324 4.662 4.340 -0.003 0.000 0.280 56 Q C -0.060 176.005 176.000 0.109 0.000 1.047 56 Q CA -0.060 55.794 55.803 0.085 0.000 0.907 56 Q CB 0.251 29.034 28.738 0.075 0.000 1.171 56 Q HN 0.734 nan 8.270 nan 0.000 0.381 57 I N -1.364 119.271 120.570 0.109 0.000 2.693 57 I HA 0.405 4.573 4.170 -0.003 0.000 0.303 57 I C -0.503 175.696 176.117 0.138 0.000 1.025 57 I CA -1.235 60.167 61.300 0.171 0.000 1.086 57 I CB 2.092 40.221 38.000 0.215 0.000 1.268 57 I HN 0.473 nan 8.210 nan 0.000 0.440 58 E N 4.726 125.021 120.200 0.159 0.000 2.028 58 E HA 0.208 4.556 4.350 -0.003 0.000 0.275 58 E C -1.092 175.573 176.600 0.108 0.000 1.171 58 E CA 0.006 56.467 56.400 0.102 0.000 1.186 58 E CB -0.269 29.477 29.700 0.076 0.000 1.256 58 E HN 0.567 nan 8.360 nan 0.000 0.474 59 N N 2.317 121.073 118.700 0.094 0.000 2.410 59 N HA 0.067 4.805 4.740 -0.003 0.000 0.287 59 N C -0.091 175.429 175.510 0.017 0.000 1.044 59 N CA -0.287 52.801 53.050 0.065 0.000 0.881 59 N CB 1.522 40.069 38.487 0.101 0.000 1.405 59 N HN -0.107 nan 8.380 nan 0.000 0.490 60 D N 1.681 122.083 120.400 0.004 0.000 2.117 60 D HA -0.089 4.549 4.640 -0.003 0.000 0.198 60 D C 1.058 177.337 176.300 -0.034 0.000 0.982 60 D CA 0.971 54.965 54.000 -0.010 0.000 0.828 60 D CB 0.364 41.159 40.800 -0.008 0.000 0.967 60 D HN 0.562 nan 8.370 nan 0.000 0.464 67 E N 1.365 121.559 120.200 -0.010 0.000 2.051 67 E HA -0.199 4.149 4.350 -0.003 0.000 0.192 67 E C 0.974 177.600 176.600 0.044 0.000 0.991 67 E CA 1.937 58.361 56.400 0.040 0.000 0.799 67 E CB 0.114 29.831 29.700 0.028 0.000 0.748 67 E HN 0.395 nan 8.360 nan 0.000 0.449 68 D N 0.131 120.545 120.400 0.023 0.000 2.218 68 D HA -0.105 4.533 4.640 -0.003 0.000 0.204 68 D C 0.282 176.614 176.300 0.054 0.000 0.976 68 D CA 0.465 54.485 54.000 0.033 0.000 0.853 68 D CB 0.011 40.822 40.800 0.019 0.000 0.939 68 D HN 0.077 nan 8.370 nan 0.000 0.481 69 R N -0.365 120.171 120.500 0.061 0.000 3.423 69 R HA -0.212 4.126 4.340 -0.003 0.000 0.271 69 R C -0.305 176.046 176.300 0.086 0.000 1.093 69 R CA 0.379 56.533 56.100 0.090 0.000 0.730 69 R CB -2.369 28.003 30.300 0.120 0.000 1.190 69 R HN 0.280 nan 8.270 nan 0.000 0.437 70 Q N 0.114 119.978 119.800 0.106 0.000 2.263 70 Q HA 0.448 4.786 4.340 -0.003 0.000 0.262 70 Q C -1.317 174.812 176.000 0.215 0.000 0.984 70 Q CA -0.506 55.371 55.803 0.123 0.000 0.813 70 Q CB 0.939 29.720 28.738 0.072 0.000 1.299 70 Q HN 0.059 nan 8.270 nan 0.000 0.428 71 F N 3.605 123.516 119.950 -0.064 0.000 2.378 71 F HA 0.553 5.078 4.527 -0.004 0.000 0.319 71 F C -1.567 174.212 175.800 -0.034 0.000 1.155 71 F CA -1.997 55.951 58.000 -0.087 0.000 1.157 71 F CB 0.294 39.256 39.000 -0.063 0.000 1.252 71 F HN 0.486 nan 8.300 nan 0.000 0.550 72 P HA 0.012 nan 4.420 nan 0.000 0.268 72 P C 0.652 178.033 177.300 0.135 0.000 1.208 72 P CA 0.074 63.202 63.100 0.046 0.000 0.777 72 P CB 0.573 32.254 31.700 -0.030 0.000 0.875 73 E N 1.084 121.338 120.200 0.091 0.000 2.015 73 E HA -0.253 4.095 4.350 -0.003 0.000 0.191 73 E C 1.579 178.241 176.600 0.102 0.000 0.991 73 E CA 1.233 57.688 56.400 0.091 0.000 0.802 73 E CB 0.006 29.743 29.700 0.061 0.000 0.759 73 E HN 0.466 nan 8.360 nan 0.000 0.447 74 E N 0.002 120.257 120.200 0.093 0.000 2.031 74 E HA -0.240 4.108 4.350 -0.003 0.000 0.193 74 E C 1.982 178.648 176.600 0.110 0.000 0.994 74 E CA 1.612 58.064 56.400 0.085 0.000 0.800 74 E CB -0.674 29.065 29.700 0.064 0.000 0.752 74 E HN 0.370 nan 8.360 nan 0.000 0.447 75 Y N 0.868 121.179 120.300 0.018 0.000 2.114 75 Y HA -0.285 4.263 4.550 -0.003 0.000 0.282 75 Y C 2.350 178.288 175.900 0.062 0.000 1.165 75 Y CA 2.592 60.711 58.100 0.030 0.000 1.148 75 Y CB -0.767 37.695 38.460 0.004 0.000 0.972 75 Y HN 0.093 nan 8.280 nan 0.000 0.504 76 T N 0.480 115.130 114.554 0.160 0.000 2.746 76 T HA -0.188 4.160 4.350 -0.003 0.000 0.267 76 T C 1.829 176.497 174.700 -0.054 0.000 1.039 76 T CA 1.804 63.924 62.100 0.034 0.000 1.142 76 T CB -0.206 68.729 68.868 0.113 0.000 0.866 76 T HN 0.296 nan 8.240 nan 0.000 0.444 77 K N 0.950 121.385 120.400 0.058 0.000 2.032 77 K HA -0.106 4.212 4.320 -0.003 0.000 0.209 77 K C 2.308 178.988 176.600 0.134 0.000 1.048 77 K CA 1.403 57.785 56.287 0.158 0.000 0.927 77 K CB -0.218 32.366 32.500 0.140 0.000 0.712 77 K HN 0.119 nan 8.250 nan 0.000 0.441 78 N N 1.138 119.862 118.700 0.039 0.000 2.430 78 N HA -0.118 4.620 4.740 -0.003 0.000 0.186 78 N C 1.374 176.924 175.510 0.067 0.000 1.032 78 N CA 0.737 53.824 53.050 0.062 0.000 0.893 78 N CB -0.071 38.420 38.487 0.007 0.000 0.957 78 N HN 0.136 nan 8.380 nan 0.000 0.442 79 L N -1.074 120.065 121.223 -0.140 0.000 2.275 79 L HA -0.089 4.249 4.340 -0.003 0.000 0.215 79 L C 1.292 177.999 176.870 -0.271 0.000 1.119 79 L CA 0.523 55.194 54.840 -0.281 0.000 0.790 79 L CB -0.412 41.391 42.059 -0.427 0.000 0.919 79 L HN 0.127 nan 8.230 nan 0.000 0.443 80 F N 0.368 120.276 119.950 -0.070 0.000 2.333 80 F HA -0.145 4.380 4.527 -0.003 0.000 0.300 80 F C 2.173 177.942 175.800 -0.053 0.000 1.083 80 F CA 0.826 58.791 58.000 -0.058 0.000 1.395 80 F CB -0.567 38.412 39.000 -0.036 0.000 1.056 80 F HN 0.193 nan 8.300 nan 0.000 0.529 81 N N -0.078 118.697 118.700 0.125 0.000 2.550 81 N HA -0.029 4.709 4.740 -0.003 0.000 0.186 81 N C 0.044 175.543 175.510 -0.020 0.000 1.110 81 N CA 0.422 53.523 53.050 0.085 0.000 0.912 81 N CB 0.152 38.731 38.487 0.152 0.000 0.968 81 N HN 0.012 nan 8.380 nan 0.000 0.448 82 V N 3.693 123.518 119.914 -0.149 0.000 2.304 82 V HA 0.164 4.282 4.120 -0.003 0.000 0.269 82 V C -1.360 174.655 176.094 -0.131 0.000 1.036 82 V CA -1.056 61.103 62.300 -0.235 0.000 0.840 82 V CB 1.787 33.320 31.823 -0.484 0.000 1.036 82 V HN 0.018 nan 8.190 nan 0.000 0.466 83 P HA 0.092 nan 4.420 nan 0.000 0.227 83 P C 0.298 177.569 177.300 -0.047 0.000 1.161 83 P CA 0.626 63.705 63.100 -0.035 0.000 0.788 83 P CB 1.001 32.692 31.700 -0.015 0.000 0.822 84 E N -1.511 118.649 120.200 -0.068 0.000 2.393 84 E HA 0.302 4.650 4.350 -0.003 0.000 0.273 84 E C -0.637 175.911 176.600 -0.086 0.000 0.918 84 E CA -0.779 55.584 56.400 -0.061 0.000 0.773 84 E CB 1.304 30.979 29.700 -0.042 0.000 1.275 84 E HN -0.305 nan 8.360 nan 0.000 0.451 85 T N 1.377 115.885 114.554 -0.077 0.000 2.867 85 T HA 0.023 4.371 4.350 -0.003 0.000 0.290 85 T C -0.196 174.450 174.700 -0.090 0.000 1.025 85 T CA 0.795 62.841 62.100 -0.090 0.000 1.146 85 T CB 0.139 68.965 68.868 -0.071 0.000 1.024 85 T HN 0.230 nan 8.240 nan 0.000 0.519 86 S N 2.164 117.796 115.700 -0.114 0.000 2.733 86 S HA 0.591 5.059 4.470 -0.003 0.000 0.294 86 S C -0.257 174.294 174.600 -0.083 0.000 1.149 86 S CA -0.855 57.291 58.200 -0.089 0.000 1.034 86 S CB 0.740 63.870 63.200 -0.116 0.000 1.015 86 S HN 0.830 nan 8.310 nan 0.000 0.486 87 S N 3.564 119.236 115.700 -0.046 0.000 2.704 87 S HA 0.586 5.054 4.470 -0.003 0.000 0.305 87 S C 0.116 174.752 174.600 0.061 0.000 1.107 87 S CA -0.722 57.446 58.200 -0.052 0.000 0.993 87 S CB 0.534 63.711 63.200 -0.039 0.000 1.110 87 S HN 0.893 nan 8.310 nan 0.000 0.534 88 N N -0.442 118.358 118.700 0.166 0.000 2.708 88 N HA -0.136 4.603 4.740 -0.003 0.000 0.249 88 N C -0.925 174.694 175.510 0.183 0.000 1.097 88 N CA 0.429 53.634 53.050 0.258 0.000 0.710 88 N CB -1.453 37.163 38.487 0.214 0.000 1.032 88 N HN 0.570 nan 8.380 nan 0.000 0.551 89 L N 0.973 122.298 121.223 0.171 0.000 2.410 89 L HA 0.145 4.483 4.340 -0.003 0.000 0.273 89 L C 1.043 178.026 176.870 0.188 0.000 1.144 89 L CA -0.423 54.518 54.840 0.169 0.000 0.863 89 L CB 0.214 42.384 42.059 0.186 0.000 1.140 89 L HN 0.219 nan 8.230 nan 0.000 0.463 90 D N 2.466 122.955 120.400 0.148 0.000 2.447 90 D HA -0.008 4.630 4.640 -0.003 0.000 0.265 90 D C 0.982 177.358 176.300 0.126 0.000 1.250 90 D CA -0.515 53.559 54.000 0.124 0.000 1.046 90 D CB 0.834 41.683 40.800 0.082 0.000 1.095 90 D HN 0.347 nan 8.370 nan 0.000 0.555 91 I N -0.182 120.438 120.570 0.083 0.000 2.454 91 I HA -0.170 3.998 4.170 -0.003 0.000 0.254 91 I C 1.036 177.203 176.117 0.083 0.000 1.156 91 I CA 1.381 62.730 61.300 0.082 0.000 1.433 91 I CB -0.704 37.309 38.000 0.022 0.000 1.082 91 I HN 0.395 nan 8.210 nan 0.000 0.432 92 N N -0.895 117.843 118.700 0.063 0.000 2.336 92 N HA 0.030 4.769 4.740 -0.003 0.000 0.189 92 N C 0.435 175.968 175.510 0.038 0.000 1.113 92 N CA 0.013 53.089 53.050 0.043 0.000 0.858 92 N CB 0.098 38.603 38.487 0.030 0.000 0.970 92 N HN 0.185 nan 8.380 nan 0.000 0.471 93 S N 1.039 116.779 115.700 0.066 0.000 2.565 93 S HA -0.007 4.461 4.470 -0.003 0.000 0.276 93 S C 1.359 175.953 174.600 -0.009 0.000 1.326 93 S CA -0.634 57.595 58.200 0.048 0.000 1.045 93 S CB 0.765 64.052 63.200 0.145 0.000 0.918 93 S HN 0.361 nan 8.310 nan 0.000 0.505 94 E N 3.210 123.301 120.200 -0.182 0.000 2.267 94 E HA -0.211 4.138 4.350 -0.003 0.000 0.197 94 E C 0.327 176.809 176.600 -0.197 0.000 0.998 94 E CA 1.473 57.720 56.400 -0.256 0.000 0.830 94 E CB -0.446 28.985 29.700 -0.448 0.000 0.751 94 E HN 0.888 nan 8.360 nan 0.000 0.491 95 Y N 1.578 121.949 120.300 0.118 0.000 2.490 95 Y HA 0.139 4.687 4.550 -0.003 0.000 0.281 95 Y C 1.151 177.231 175.900 0.299 0.000 1.174 95 Y CA 0.096 58.276 58.100 0.133 0.000 1.295 95 Y CB -0.275 38.194 38.460 0.014 0.000 1.062 95 Y HN -0.098 nan 8.280 nan 0.000 0.522 96 T N 0.507 115.263 114.554 0.337 0.000 2.946 96 T HA 0.207 4.555 4.350 -0.003 0.000 0.311 96 T C 1.241 176.058 174.700 0.195 0.000 1.063 96 T CA 0.427 62.700 62.100 0.289 0.000 1.139 96 T CB 0.701 69.720 68.868 0.251 0.000 0.994 96 T HN 0.418 nan 8.240 nan 0.000 0.547 97 A N 4.615 127.490 122.820 0.093 0.000 2.308 97 A HA 0.381 4.699 4.320 -0.003 0.000 0.217 97 A C 0.194 177.494 177.584 -0.474 0.000 1.216 97 A CA -0.268 51.634 52.037 -0.224 0.000 0.864 97 A CB -0.122 18.764 19.000 -0.190 0.000 0.902 97 A HN 0.694 nan 8.150 nan 0.000 0.499 98 F N 0.509 120.369 119.950 -0.151 0.000 2.377 98 F HA 0.468 4.993 4.527 -0.003 0.000 0.328 98 F C -2.143 173.561 175.800 -0.159 0.000 1.094 98 F CA -2.566 55.312 58.000 -0.203 0.000 1.093 98 F CB 0.738 39.638 39.000 -0.166 0.000 1.214 98 F HN -0.057 nan 8.300 nan 0.000 0.518 99 P HA 0.066 nan 4.420 nan 0.000 0.276 99 P C 0.709 178.057 177.300 0.080 0.000 1.230 99 P CA -0.281 62.812 63.100 -0.012 0.000 0.776 99 P CB 0.906 32.602 31.700 -0.007 0.000 0.888 100 V N 1.289 121.211 119.914 0.013 0.000 2.626 100 V HA -0.200 3.918 4.120 -0.003 0.000 0.252 100 V C 1.745 177.861 176.094 0.035 0.000 1.067 100 V CA 1.720 64.040 62.300 0.034 0.000 1.081 100 V CB -1.357 30.468 31.823 0.004 0.000 0.686 100 V HN 0.564 nan 8.190 nan 0.000 0.468 101 E N 1.899 122.114 120.200 0.024 0.000 2.338 101 E HA -0.212 4.136 4.350 -0.003 0.000 0.197 101 E C 0.878 177.490 176.600 0.019 0.000 1.007 101 E CA 1.574 57.982 56.400 0.013 0.000 0.849 101 E CB -0.765 28.936 29.700 0.001 0.000 0.774 101 E HN 0.811 nan 8.360 nan 0.000 0.506 102 N N 0.453 119.195 118.700 0.070 0.000 2.328 102 N HA 0.174 4.912 4.740 -0.003 0.000 0.247 102 N C 0.977 176.513 175.510 0.044 0.000 1.165 102 N CA -0.335 52.735 53.050 0.033 0.000 0.873 102 N CB 0.460 39.023 38.487 0.126 0.000 1.125 102 N HN 0.028 nan 8.380 nan 0.000 0.513 103 R N 0.627 121.158 120.500 0.052 0.000 2.127 103 R HA -0.121 4.217 4.340 -0.003 0.000 0.238 103 R C 0.654 176.935 176.300 -0.031 0.000 1.134 103 R CA 1.209 57.334 56.100 0.041 0.000 0.975 103 R CB -0.089 30.227 30.300 0.027 0.000 0.865 103 R HN 0.444 nan 8.270 nan 0.000 0.447 104 D N 0.706 121.062 120.400 -0.074 0.000 2.097 104 D HA -0.151 4.487 4.640 -0.003 0.000 0.197 104 D C 1.943 178.145 176.300 -0.164 0.000 0.984 104 D CA 0.815 54.757 54.000 -0.097 0.000 0.826 104 D CB -0.126 40.620 40.800 -0.090 0.000 0.973 104 D HN 0.087 nan 8.370 nan 0.000 0.460 105 L N 0.108 121.156 121.223 -0.291 0.000 2.093 105 L HA -0.081 4.257 4.340 -0.003 0.000 0.208 105 L C 0.828 177.375 176.870 -0.538 0.000 1.085 105 L CA 1.476 56.020 54.840 -0.493 0.000 0.755 105 L CB -0.311 41.269 42.059 -0.798 0.000 0.904 105 L HN -0.157 nan 8.230 nan 0.000 0.435 106 F N 0.614 120.488 119.950 -0.127 0.000 2.975 106 F HA 0.224 4.750 4.527 -0.003 0.000 0.311 106 F C 1.747 177.380 175.800 -0.277 0.000 1.239 106 F CA -0.474 57.362 58.000 -0.273 0.000 1.282 106 F CB -0.883 37.861 39.000 -0.428 0.000 1.071 106 F HN 0.274 nan 8.300 nan 0.000 0.516 107 Q N 0.153 119.918 119.800 -0.058 0.000 2.226 107 Q HA -0.110 4.228 4.340 -0.003 0.000 0.204 107 Q C 1.562 177.528 176.000 -0.056 0.000 0.975 107 Q CA 1.613 57.386 55.803 -0.050 0.000 0.866 107 Q CB -0.247 28.463 28.738 -0.046 0.000 0.915 107 Q HN 0.392 nan 8.270 nan 0.000 0.440 108 A N 1.251 124.029 122.820 -0.070 0.000 2.307 108 A HA 0.353 4.671 4.320 -0.003 0.000 0.218 108 A C 1.004 178.519 177.584 -0.115 0.000 1.228 108 A CA 0.149 52.148 52.037 -0.062 0.000 0.857 108 A CB -0.178 18.800 19.000 -0.037 0.000 0.897 108 A HN 0.393 nan 8.150 nan 0.000 0.495 109 G N 0.324 108.950 108.800 -0.290 0.000 2.354 109 G HA2 0.463 4.421 3.960 -0.003 0.000 0.266 109 G HA3 0.463 4.421 3.960 -0.003 0.000 0.266 109 G C -0.357 174.527 174.900 -0.026 0.000 1.242 109 G CA -0.062 44.698 45.100 -0.568 0.000 0.923 109 G HN 0.327 nan 8.290 nan 0.000 0.476 110 L N 2.063 123.447 121.223 0.268 0.000 2.329 110 L HA 0.555 4.893 4.340 -0.003 0.000 0.279 110 L C 0.125 177.343 176.870 0.581 0.000 1.014 110 L CA -0.695 54.373 54.840 0.381 0.000 0.814 110 L CB 2.443 44.691 42.059 0.315 0.000 1.257 110 L HN 0.377 nan 8.230 nan 0.000 0.424 111 T N 0.360 115.176 114.554 0.436 0.000 2.861 111 T HA 0.480 4.828 4.350 -0.003 0.000 0.287 111 T C -0.409 174.344 174.700 0.088 0.000 1.003 111 T CA -0.493 61.787 62.100 0.300 0.000 0.977 111 T CB 1.940 70.969 68.868 0.269 0.000 0.996 111 T HN 0.454 nan 8.240 nan 0.000 0.448 112 T N 3.750 118.206 114.554 -0.163 0.000 2.792 112 T HA 0.529 4.877 4.350 -0.003 0.000 0.280 112 T C -0.399 174.191 174.700 -0.184 0.000 0.990 112 T CA -0.643 61.264 62.100 -0.321 0.000 0.960 112 T CB 0.552 68.937 68.868 -0.804 0.000 0.939 112 T HN 0.339 nan 8.240 nan 0.000 0.439 113 I N 3.912 124.391 120.570 -0.151 0.000 2.339 113 I HA 0.417 4.585 4.170 -0.003 0.000 0.290 113 I C -0.356 175.667 176.117 -0.157 0.000 0.994 113 I CA -0.825 60.386 61.300 -0.148 0.000 1.191 113 I CB 1.428 39.304 38.000 -0.207 0.000 1.343 113 I HN 0.320 nan 8.210 nan 0.000 0.458 114 V N 8.578 128.408 119.914 -0.139 0.000 2.380 114 V HA 0.289 4.408 4.120 -0.003 0.000 0.286 114 V C -2.335 173.689 176.094 -0.117 0.000 1.015 114 V CA -1.835 60.394 62.300 -0.118 0.000 0.834 114 V CB 1.741 33.505 31.823 -0.099 0.000 1.009 114 V HN 0.547 nan 8.190 nan 0.000 0.428 115 P HA 0.147 nan 4.420 nan 0.000 0.261 115 P C -0.328 176.925 177.300 -0.078 0.000 1.183 115 P CA 0.418 63.455 63.100 -0.105 0.000 0.761 115 P CB 0.396 32.050 31.700 -0.077 0.000 0.785 116 I N 5.223 125.741 120.570 -0.086 0.000 2.325 116 I HA 0.311 4.479 4.170 -0.003 0.000 0.291 116 I C 0.439 176.535 176.117 -0.035 0.000 1.019 116 I CA -0.089 61.173 61.300 -0.063 0.000 1.302 116 I CB 0.381 38.327 38.000 -0.089 0.000 1.401 116 I HN 0.149 nan 8.210 nan 0.000 0.485 117 I N 5.024 125.585 120.570 -0.014 0.000 2.608 117 I HA 0.698 4.866 4.170 -0.003 0.000 0.295 117 I C 0.068 176.191 176.117 0.010 0.000 1.049 117 I CA -0.570 60.732 61.300 0.003 0.000 1.063 117 I CB 2.320 40.322 38.000 0.004 0.000 1.248 117 I HN 0.655 nan 8.210 nan 0.000 0.424 118 G N 2.393 111.203 108.800 0.016 0.000 2.267 118 G HA2 0.492 4.450 3.960 -0.003 0.000 0.285 118 G HA3 0.492 4.450 3.960 -0.003 0.000 0.285 118 G C 0.044 174.955 174.900 0.018 0.000 1.323 118 G CA 0.035 45.146 45.100 0.019 0.000 1.306 118 G HN 1.083 nan 8.290 nan 0.000 0.617 119 G N 0.481 109.291 108.800 0.015 0.000 2.204 119 G HA2 0.291 4.249 3.960 -0.003 0.000 0.244 119 G HA3 0.291 4.249 3.960 -0.003 0.000 0.244 119 G C 1.436 176.342 174.900 0.010 0.000 1.062 119 G CA 1.079 46.187 45.100 0.013 0.000 0.798 119 G HN 2.624 nan 8.290 nan 0.000 0.496 120 G N -1.330 107.476 108.800 0.011 0.000 2.168 120 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.257 120 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.257 120 G C 0.034 174.941 174.900 0.012 0.000 0.997 120 G CA 1.083 46.189 45.100 0.009 0.000 0.708 120 G HN 1.068 nan 8.290 nan 0.000 0.520 121 E N -0.510 119.700 120.200 0.018 0.000 2.176 121 E HA 0.406 4.754 4.350 -0.003 0.000 0.267 121 E C 0.195 176.823 176.600 0.046 0.000 0.893 121 E CA -1.154 55.263 56.400 0.027 0.000 0.761 121 E CB 1.252 30.966 29.700 0.024 0.000 1.133 121 E HN 0.197 nan 8.360 nan 0.000 0.409 122 R N 3.581 124.129 120.500 0.080 0.000 2.457 122 R HA 0.005 4.343 4.340 -0.003 0.000 0.335 122 R C 0.312 176.692 176.300 0.133 0.000 1.003 122 R CA 0.413 56.586 56.100 0.123 0.000 1.003 122 R CB -0.225 30.225 30.300 0.250 0.000 0.950 122 R HN 0.605 nan 8.270 nan 0.000 0.428 123 L N 3.023 124.276 121.223 0.051 0.000 2.529 123 L HA 0.369 4.707 4.340 -0.003 0.000 0.223 123 L C 1.122 177.979 176.870 -0.022 0.000 1.113 123 L CA 0.422 55.277 54.840 0.025 0.000 0.861 123 L CB 0.028 42.087 42.059 -0.001 0.000 1.012 123 L HN 0.922 nan 8.230 nan 0.000 0.461 124 G N -0.965 107.792 108.800 -0.072 0.000 2.343 124 G HA2 0.260 4.218 3.960 -0.003 0.000 0.289 124 G HA3 0.260 4.218 3.960 -0.003 0.000 0.289 124 G C -1.331 173.447 174.900 -0.203 0.000 1.295 124 G CA -0.578 44.424 45.100 -0.163 0.000 0.869 124 G HN -0.215 nan 8.290 nan 0.000 0.522 125 T N 0.059 114.480 114.554 -0.221 0.000 2.952 125 T HA 0.565 4.913 4.350 -0.003 0.000 0.305 125 T C -1.190 173.411 174.700 -0.164 0.000 1.064 125 T CA -0.408 61.570 62.100 -0.204 0.000 1.008 125 T CB 1.956 70.676 68.868 -0.246 0.000 1.078 125 T HN 0.890 nan 8.240 nan 0.000 0.459 126 L N 4.053 125.200 121.223 -0.127 0.000 2.272 126 L HA 0.666 5.004 4.340 -0.003 0.000 0.289 126 L C -1.149 175.685 176.870 -0.061 0.000 1.032 126 L CA -0.423 54.362 54.840 -0.091 0.000 0.810 126 L CB 0.244 42.252 42.059 -0.085 0.000 1.205 126 L HN 0.621 nan 8.230 nan 0.000 0.422 127 I N 5.924 126.503 120.570 0.014 0.000 2.404 127 I HA 0.390 4.558 4.170 -0.003 0.000 0.293 127 I C -1.025 175.174 176.117 0.136 0.000 0.992 127 I CA -0.759 60.595 61.300 0.090 0.000 1.149 127 I CB 1.718 39.831 38.000 0.187 0.000 1.315 127 I HN 0.435 nan 8.210 nan 0.000 0.446 128 L N 5.673 126.925 121.223 0.049 0.000 2.365 128 L HA 0.619 4.957 4.340 -0.003 0.000 0.273 128 L C -0.156 176.831 176.870 0.194 0.000 1.000 128 L CA -0.135 54.744 54.840 0.065 0.000 0.819 128 L CB 2.022 44.009 42.059 -0.119 0.000 1.284 128 L HN 0.688 nan 8.230 nan 0.000 0.418 129 S N 2.328 118.206 115.700 0.298 0.000 2.546 129 S HA 1.007 5.475 4.470 -0.003 0.000 0.274 129 S C -0.856 173.947 174.600 0.338 0.000 1.121 129 S CA -0.939 57.454 58.200 0.322 0.000 0.887 129 S CB 2.674 65.832 63.200 -0.071 0.000 1.094 129 S HN 0.829 nan 8.310 nan 0.000 0.474 130 R N 0.787 121.552 120.500 0.443 0.000 2.752 130 R HA 0.531 4.869 4.340 -0.003 0.000 0.277 130 R C -1.974 174.505 176.300 0.299 0.000 1.024 130 R CA -1.209 55.079 56.100 0.313 0.000 0.866 130 R CB 0.336 30.680 30.300 0.074 0.000 1.278 130 R HN 0.572 nan 8.270 nan 0.000 0.473 131 L N 1.873 123.191 121.223 0.158 0.000 2.312 131 L HA 0.274 4.612 4.340 -0.003 0.000 0.281 131 L C 0.763 177.630 176.870 -0.005 0.000 1.070 131 L CA -0.106 54.766 54.840 0.054 0.000 0.805 131 L CB 1.345 43.444 42.059 0.066 0.000 1.174 131 L HN 1.076 nan 8.230 nan 0.000 0.434 132 Q N 0.833 120.620 119.800 -0.022 0.000 2.858 132 Q HA -0.239 4.099 4.340 -0.003 0.000 0.191 132 Q C -0.233 175.736 176.000 -0.052 0.000 2.796 132 Q CA 2.117 57.903 55.803 -0.029 0.000 0.359 132 Q CB -0.965 27.762 28.738 -0.019 0.000 0.330 132 Q HN 0.731 nan 8.270 nan 0.000 0.511 133 D N 2.524 122.867 120.400 -0.096 0.000 2.336 133 D HA 0.120 4.758 4.640 -0.003 0.000 0.249 133 D C -0.137 176.028 176.300 -0.225 0.000 1.213 133 D CA 0.010 53.928 54.000 -0.137 0.000 0.870 133 D CB 0.584 41.291 40.800 -0.155 0.000 1.076 133 D HN 0.266 nan 8.370 nan 0.000 0.483 134 Q N 1.609 121.336 119.800 -0.121 0.000 2.315 134 Q HA 0.032 4.370 4.340 -0.003 0.000 0.289 134 Q C 0.055 175.987 176.000 -0.114 0.000 1.044 134 Q CA 0.315 56.079 55.803 -0.066 0.000 0.920 134 Q CB 0.416 29.164 28.738 0.017 0.000 1.214 134 Q HN 0.326 nan 8.270 nan 0.000 0.392 135 F N 2.964 122.942 119.950 0.047 0.000 2.518 135 F HA -0.005 4.520 4.527 -0.004 0.000 0.359 135 F C 1.119 176.939 175.800 0.033 0.000 1.118 135 F CA 0.018 58.043 58.000 0.042 0.000 1.287 135 F CB 0.340 39.368 39.000 0.046 0.000 1.132 135 F HN 0.554 nan 8.300 nan 0.000 0.587 136 N N -0.040 118.785 118.700 0.207 0.000 2.890 136 N HA 0.263 5.001 4.740 -0.003 0.000 0.317 136 N C -0.009 175.568 175.510 0.112 0.000 1.355 136 N CA -0.780 52.344 53.050 0.124 0.000 0.803 136 N CB 0.215 38.746 38.487 0.075 0.000 1.465 136 N HN 0.359 nan 8.380 nan 0.000 0.591 137 D N -0.481 119.964 120.400 0.074 0.000 2.116 137 D HA -0.139 4.499 4.640 -0.003 0.000 0.193 137 D C 0.636 176.971 176.300 0.059 0.000 0.998 137 D CA 1.564 55.598 54.000 0.056 0.000 0.836 137 D CB -0.161 40.662 40.800 0.038 0.000 0.951 137 D HN 0.544 nan 8.370 nan 0.000 0.449 138 D N 0.380 120.816 120.400 0.061 0.000 2.104 138 D HA -0.129 4.509 4.640 -0.003 0.000 0.194 138 D C 1.574 177.925 176.300 0.084 0.000 0.994 138 D CA 0.924 54.961 54.000 0.061 0.000 0.830 138 D CB -0.346 40.486 40.800 0.054 0.000 0.959 138 D HN 0.245 nan 8.370 nan 0.000 0.452 139 D N -0.003 120.467 120.400 0.118 0.000 2.123 139 D HA -0.125 4.513 4.640 -0.003 0.000 0.196 139 D C 2.176 178.545 176.300 0.115 0.000 0.992 139 D CA 0.469 54.569 54.000 0.166 0.000 0.833 139 D CB -0.209 40.789 40.800 0.331 0.000 0.954 139 D HN 0.131 nan 8.370 nan 0.000 0.455 140 L N 0.871 122.146 121.223 0.087 0.000 2.046 140 L HA -0.099 4.239 4.340 -0.003 0.000 0.208 140 L C 2.491 179.385 176.870 0.041 0.000 1.077 140 L CA 0.962 55.824 54.840 0.036 0.000 0.747 140 L CB -0.712 41.364 42.059 0.027 0.000 0.896 140 L HN 0.047 nan 8.230 nan 0.000 0.432 141 I N -1.114 119.486 120.570 0.051 0.000 2.118 141 I HA -0.369 3.799 4.170 -0.003 0.000 0.241 141 I C 2.354 178.531 176.117 0.099 0.000 1.070 141 I CA 1.444 62.776 61.300 0.055 0.000 1.327 141 I CB -0.360 37.662 38.000 0.038 0.000 1.034 141 I HN 0.205 nan 8.210 nan 0.000 0.405 142 L N 0.319 121.606 121.223 0.107 0.000 2.017 142 L HA -0.188 4.150 4.340 -0.003 0.000 0.208 142 L C 2.880 179.814 176.870 0.106 0.000 1.073 142 L CA 1.349 56.273 54.840 0.140 0.000 0.745 142 L CB -0.831 41.293 42.059 0.109 0.000 0.894 142 L HN 0.240 nan 8.230 nan 0.000 0.432 143 A N 0.096 122.953 122.820 0.061 0.000 1.892 143 A HA -0.256 4.062 4.320 -0.003 0.000 0.218 143 A C 2.197 179.792 177.584 0.018 0.000 1.188 143 A CA 2.025 54.071 52.037 0.014 0.000 0.631 143 A CB -0.533 18.448 19.000 -0.030 0.000 0.822 143 A HN 0.492 nan 8.150 nan 0.000 0.447 144 E N -1.882 118.343 120.200 0.042 0.000 2.152 144 E HA -0.157 4.191 4.350 -0.003 0.000 0.192 144 E C 1.907 178.578 176.600 0.118 0.000 0.983 144 E CA 1.033 57.463 56.400 0.050 0.000 0.818 144 E CB -0.278 29.443 29.700 0.034 0.000 0.758 144 E HN 0.743 nan 8.360 nan 0.000 0.467 145 Y N 1.501 121.797 120.300 -0.007 0.000 2.114 145 Y HA -0.144 4.405 4.550 -0.003 0.000 0.284 145 Y C 2.284 178.185 175.900 0.000 0.000 1.143 145 Y CA 1.736 59.836 58.100 -0.002 0.000 1.135 145 Y CB -0.942 37.519 38.460 0.002 0.000 0.980 145 Y HN -0.042 nan 8.280 nan 0.000 0.499 146 G N -0.244 108.523 108.800 -0.056 0.000 2.418 146 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.217 146 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.217 146 G C 1.886 176.743 174.900 -0.072 0.000 1.158 146 G CA 1.300 46.305 45.100 -0.158 0.000 0.771 146 G HN 0.621 nan 8.290 nan 0.000 0.545 147 A N 0.219 123.021 122.820 -0.029 0.000 1.933 147 A HA -0.006 4.312 4.320 -0.003 0.000 0.218 147 A C 2.528 180.109 177.584 -0.006 0.000 1.175 147 A CA 2.430 54.450 52.037 -0.029 0.000 0.628 147 A CB -0.862 18.117 19.000 -0.035 0.000 0.814 147 A HN 0.303 nan 8.150 nan 0.000 0.444 148 T N -0.047 114.524 114.554 0.028 0.000 2.737 148 T HA -0.125 4.223 4.350 -0.003 0.000 0.265 148 T C 2.019 176.747 174.700 0.047 0.000 1.038 148 T CA 2.065 64.195 62.100 0.050 0.000 1.144 148 T CB -0.721 68.206 68.868 0.098 0.000 0.866 148 T HN 0.628 nan 8.240 nan 0.000 0.434 149 V N 0.053 119.985 119.914 0.031 0.000 2.548 149 V HA -0.037 4.081 4.120 -0.003 0.000 0.249 149 V C 2.401 178.513 176.094 0.031 0.000 1.055 149 V CA 0.997 63.304 62.300 0.012 0.000 1.065 149 V CB -1.233 30.546 31.823 -0.074 0.000 0.681 149 V HN 0.288 nan 8.190 nan 0.000 0.462 150 V N 1.669 121.602 119.914 0.031 0.000 2.343 150 V HA 0.019 4.137 4.120 -0.003 0.000 0.247 150 V C 2.131 178.275 176.094 0.083 0.000 1.051 150 V CA 1.628 63.988 62.300 0.100 0.000 1.036 150 V CB -1.506 30.331 31.823 0.023 0.000 0.654 150 V HN 0.729 nan 8.190 nan 0.000 0.451 154 I N 1.089 121.794 120.570 0.224 0.000 3.111 154 I HA -0.050 4.118 4.170 -0.003 0.000 0.272 154 I C 0.428 176.615 176.117 0.117 0.000 1.268 154 I CA 0.778 62.209 61.300 0.219 0.000 1.467 154 I CB 0.227 38.292 38.000 0.108 0.000 1.087 154 I HN -0.084 nan 8.210 nan 0.000 0.467 155 L N 0.000 121.271 121.223 0.080 0.000 2.949 155 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 155 L CA 0.000 54.870 54.840 0.050 0.000 0.813 155 L CB 0.000 42.082 42.059 0.038 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502