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 2fr5_1_A DATA FIRST_RESID 11 DATA SEQUENCE EPEHVQRLLL SSREAKKSAY CPYSRFPVGA ALLTGDGRIF SGCNIENACY DATA SEQUENCE PLGVCAERTA IQKAISEGYK DFRAIAISSD LQEEFISPCG ACRQVMREFG DATA SEQUENCE TDWAVYMTKP DGTFVVRTVQ ELLPASFGPE DLQKIQ 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.610 176.600 0.016 0.000 1.382 11 E CA 0.000 56.438 56.400 0.063 0.000 0.976 11 E CB 0.000 29.747 29.700 0.078 0.000 0.812 12 P HA 0.027 nan 4.420 nan 0.000 0.267 12 P C 0.848 178.116 177.300 -0.053 0.000 1.200 12 P CA 0.182 63.285 63.100 0.004 0.000 0.772 12 P CB 0.742 32.464 31.700 0.037 0.000 0.855 13 E N 1.581 121.789 120.200 0.013 0.000 2.097 13 E HA -0.323 4.027 4.350 -0.000 0.000 0.196 13 E C 1.631 178.216 176.600 -0.025 0.000 1.000 13 E CA 1.288 57.689 56.400 0.001 0.000 0.804 13 E CB -0.167 29.552 29.700 0.031 0.000 0.740 13 E HN 0.637 nan 8.360 nan 0.000 0.454 14 H N -0.818 118.219 119.070 -0.055 0.000 2.457 14 H HA -0.036 4.520 4.556 -0.000 0.000 0.294 14 H C 2.013 177.238 175.328 -0.173 0.000 1.064 14 H CA 1.253 57.248 56.048 -0.088 0.000 1.330 14 H CB -0.371 29.356 29.762 -0.058 0.000 1.395 14 H HN 0.101 nan 8.280 nan 0.000 0.541 15 V N 1.767 121.208 119.914 -0.789 0.000 2.379 15 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 15 V C 2.783 178.624 176.094 -0.420 0.000 1.044 15 V CA 1.804 63.656 62.300 -0.747 0.000 1.036 15 V CB -0.587 30.844 31.823 -0.652 0.000 0.664 15 V HN 0.353 nan 8.190 nan 0.000 0.453 16 Q N -0.138 119.514 119.800 -0.246 0.000 2.077 16 Q HA -0.261 4.079 4.340 -0.000 0.000 0.206 16 Q C 2.496 178.412 176.000 -0.139 0.000 0.989 16 Q CA 1.948 57.666 55.803 -0.142 0.000 0.853 16 Q CB -0.289 28.402 28.738 -0.079 0.000 0.907 16 Q HN 0.578 nan 8.270 nan 0.000 0.418 17 R N 0.271 120.690 120.500 -0.135 0.000 2.073 17 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 17 R C 2.391 178.611 176.300 -0.134 0.000 1.134 17 R CA 1.181 57.217 56.100 -0.107 0.000 0.952 17 R CB -0.415 29.842 30.300 -0.072 0.000 0.850 17 R HN 0.233 nan 8.270 nan 0.000 0.433 18 L N 0.671 121.773 121.223 -0.201 0.000 2.012 18 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 18 L C 2.408 179.161 176.870 -0.194 0.000 1.073 18 L CA 1.354 56.060 54.840 -0.223 0.000 0.748 18 L CB -0.400 41.418 42.059 -0.402 0.000 0.891 18 L HN 0.216 nan 8.230 nan 0.000 0.431 19 L N -0.937 120.153 121.223 -0.222 0.000 2.056 19 L HA -0.232 4.108 4.340 -0.000 0.000 0.207 19 L C 2.480 179.302 176.870 -0.079 0.000 1.078 19 L CA 1.183 55.938 54.840 -0.141 0.000 0.749 19 L CB -0.505 41.481 42.059 -0.121 0.000 0.901 19 L HN 0.284 nan 8.230 nan 0.000 0.433 20 L N -0.993 120.183 121.223 -0.079 0.000 2.056 20 L HA -0.150 4.189 4.340 -0.000 0.000 0.207 20 L C 2.728 179.567 176.870 -0.053 0.000 1.078 20 L CA 1.024 55.831 54.840 -0.055 0.000 0.749 20 L CB -0.438 41.590 42.059 -0.051 0.000 0.901 20 L HN 0.191 nan 8.230 nan 0.000 0.433 21 S N -0.201 115.461 115.700 -0.064 0.000 2.383 21 S HA -0.156 4.314 4.470 -0.000 0.000 0.227 21 S C 2.199 176.773 174.600 -0.044 0.000 1.026 21 S CA 1.477 59.642 58.200 -0.057 0.000 0.981 21 S CB -0.168 62.991 63.200 -0.068 0.000 0.818 21 S HN 0.607 nan 8.310 nan 0.000 0.472 22 S N 2.068 117.740 115.700 -0.046 0.000 2.368 22 S HA -0.067 4.403 4.470 -0.000 0.000 0.224 22 S C 1.855 176.441 174.600 -0.024 0.000 1.029 22 S CA 0.768 58.951 58.200 -0.029 0.000 0.988 22 S CB -0.429 62.756 63.200 -0.025 0.000 0.838 22 S HN 0.435 nan 8.310 nan 0.000 0.462 23 R N 1.258 121.742 120.500 -0.027 0.000 2.073 23 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 23 R C 2.454 178.738 176.300 -0.028 0.000 1.134 23 R CA 1.841 57.925 56.100 -0.026 0.000 0.952 23 R CB -0.420 29.866 30.300 -0.022 0.000 0.850 23 R HN 0.516 nan 8.270 nan 0.000 0.433 24 E N 0.403 120.586 120.200 -0.028 0.000 2.077 24 E HA -0.142 4.207 4.350 -0.000 0.000 0.193 24 E C 1.639 178.226 176.600 -0.021 0.000 0.989 24 E CA 1.732 58.116 56.400 -0.026 0.000 0.800 24 E CB -0.237 29.445 29.700 -0.030 0.000 0.746 24 E HN 0.438 nan 8.360 nan 0.000 0.452 25 A N 0.686 123.494 122.820 -0.019 0.000 1.972 25 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 25 A C 2.139 179.719 177.584 -0.007 0.000 1.169 25 A CA 1.759 53.790 52.037 -0.010 0.000 0.635 25 A CB -0.580 18.418 19.000 -0.005 0.000 0.810 25 A HN 0.258 nan 8.150 nan 0.000 0.446 26 K N 0.134 120.523 120.400 -0.017 0.000 2.209 26 K HA -0.142 4.178 4.320 -0.000 0.000 0.204 26 K C 1.742 178.327 176.600 -0.024 0.000 1.048 26 K CA 1.488 57.758 56.287 -0.027 0.000 0.940 26 K CB -0.132 32.339 32.500 -0.047 0.000 0.729 26 K HN 0.488 nan 8.250 nan 0.000 0.451 27 K N -0.300 120.088 120.400 -0.020 0.000 2.280 27 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 27 K C 1.615 178.215 176.600 -0.001 0.000 1.047 27 K CA 1.254 57.532 56.287 -0.015 0.000 0.942 27 K CB 0.103 32.594 32.500 -0.015 0.000 0.739 27 K HN 0.013 nan 8.250 nan 0.000 0.457 28 S N 0.593 116.298 115.700 0.009 0.000 2.575 28 S HA 0.149 4.618 4.470 -0.000 0.000 0.215 28 S C 0.447 175.079 174.600 0.053 0.000 0.966 28 S CA -0.285 57.931 58.200 0.027 0.000 0.911 28 S CB 0.270 63.484 63.200 0.024 0.000 0.780 28 S HN 0.344 nan 8.310 nan 0.000 0.514 29 A N 1.633 124.477 122.820 0.039 0.000 2.587 29 A HA 0.124 4.443 4.320 -0.000 0.000 0.235 29 A C -0.351 177.294 177.584 0.102 0.000 1.044 29 A CA 0.423 52.495 52.037 0.058 0.000 0.754 29 A CB -0.349 18.659 19.000 0.013 0.000 0.968 29 A HN 0.472 nan 8.150 nan 0.000 0.509 30 Y N 3.292 123.595 120.300 0.005 0.000 2.593 30 Y HA 0.427 4.977 4.550 -0.000 0.000 0.331 30 Y C 0.346 176.252 175.900 0.010 0.000 0.986 30 Y CA -1.077 57.024 58.100 0.002 0.000 1.262 30 Y CB 0.855 39.325 38.460 0.018 0.000 1.098 30 Y HN 0.847 nan 8.280 nan 0.000 0.506 31 C N 5.612 124.689 119.300 -0.371 0.000 3.246 31 C HA 0.394 4.854 4.460 -0.000 0.000 0.204 31 C C -1.739 173.020 174.990 -0.385 0.000 1.879 31 C CA -1.448 57.397 59.018 -0.289 0.000 1.318 31 C CB -0.211 27.478 27.740 -0.084 0.000 2.288 31 C HN 0.619 nan 8.230 nan 0.000 0.530 32 P HA -0.098 nan 4.420 nan 0.000 0.226 32 P C 0.791 177.734 177.300 -0.595 0.000 1.153 32 P CA 1.424 64.121 63.100 -0.671 0.000 0.777 32 P CB 0.062 31.223 31.700 -0.898 0.000 0.794 33 Y N 0.931 121.117 120.300 -0.189 0.000 2.230 33 Y HA -0.047 4.503 4.550 -0.000 0.000 0.294 33 Y C 2.985 178.814 175.900 -0.119 0.000 1.120 33 Y CA 1.401 59.426 58.100 -0.126 0.000 1.129 33 Y CB -1.027 37.302 38.460 -0.218 0.000 1.040 33 Y HN 0.006 nan 8.280 nan 0.000 0.519 34 S N -0.464 115.223 115.700 -0.022 0.000 2.446 34 S HA -0.024 4.446 4.470 -0.000 0.000 0.225 34 S C 0.932 175.562 174.600 0.050 0.000 1.016 34 S CA 0.108 58.309 58.200 0.001 0.000 0.943 34 S CB -0.097 63.101 63.200 -0.003 0.000 0.786 34 S HN 0.306 nan 8.310 nan 0.000 0.508 35 R N -0.315 120.186 120.500 0.002 0.000 3.641 35 R HA -0.158 4.181 4.340 -0.000 0.000 0.286 35 R C -0.761 175.584 176.300 0.075 0.000 1.153 35 R CA 0.720 56.820 56.100 -0.000 0.000 0.775 35 R CB -2.909 27.387 30.300 -0.005 0.000 1.215 35 R HN 0.635 nan 8.270 nan 0.000 0.474 36 F N 2.617 122.530 119.950 -0.062 0.000 2.363 36 F HA 0.404 4.931 4.527 -0.000 0.000 0.366 36 F C -1.944 173.833 175.800 -0.038 0.000 1.083 36 F CA -2.427 55.548 58.000 -0.042 0.000 1.176 36 F CB 1.205 40.184 39.000 -0.035 0.000 1.432 36 F HN -0.157 nan 8.300 nan 0.000 0.482 37 P HA 0.243 nan 4.420 nan 0.000 0.280 37 P C -1.183 175.988 177.300 -0.214 0.000 1.244 37 P CA -0.084 62.929 63.100 -0.146 0.000 0.784 37 P CB 2.254 33.876 31.700 -0.129 0.000 0.913 38 V N 2.462 122.337 119.914 -0.065 0.000 2.709 38 V HA 0.716 4.836 4.120 -0.000 0.000 0.308 38 V C 0.609 176.701 176.094 -0.004 0.000 1.062 38 V CA -0.540 61.740 62.300 -0.033 0.000 0.901 38 V CB 2.107 33.975 31.823 0.075 0.000 1.003 38 V HN 0.801 nan 8.190 nan 0.000 0.425 39 G N 1.984 110.778 108.800 -0.010 0.000 2.453 39 G HA2 0.863 4.823 3.960 -0.000 0.000 0.323 39 G HA3 0.863 4.823 3.960 -0.000 0.000 0.323 39 G C -0.934 173.975 174.900 0.015 0.000 1.198 39 G CA -0.328 44.773 45.100 0.003 0.000 0.959 39 G HN 1.206 nan 8.290 nan 0.000 0.482 40 A N -0.460 122.371 122.820 0.018 0.000 2.515 40 A HA 0.931 5.251 4.320 -0.000 0.000 0.298 40 A C -0.515 177.077 177.584 0.013 0.000 1.059 40 A CA -0.181 51.869 52.037 0.023 0.000 0.698 40 A CB 1.826 20.847 19.000 0.034 0.000 1.289 40 A HN 2.110 nan 8.150 nan 0.000 0.404 41 A N 1.092 123.918 122.820 0.009 0.000 2.359 41 A HA 0.673 4.993 4.320 -0.000 0.000 0.303 41 A C -1.375 176.221 177.584 0.021 0.000 1.066 41 A CA -0.396 51.641 52.037 -0.000 0.000 0.730 41 A CB 1.048 20.027 19.000 -0.034 0.000 1.211 41 A HN 1.712 nan 8.150 nan 0.000 0.439 42 L N 3.027 124.269 121.223 0.032 0.000 2.296 42 L HA 0.758 5.097 4.340 -0.000 0.000 0.286 42 L C -1.150 175.757 176.870 0.061 0.000 1.023 42 L CA -0.723 54.141 54.840 0.039 0.000 0.812 42 L CB 1.437 43.444 42.059 -0.087 0.000 1.223 42 L HN 0.649 nan 8.230 nan 0.000 0.421 43 L N 5.240 126.523 121.223 0.100 0.000 2.287 43 L HA 0.651 4.990 4.340 -0.000 0.000 0.287 43 L C 0.268 177.228 176.870 0.150 0.000 1.022 43 L CA 0.151 55.050 54.840 0.098 0.000 0.814 43 L CB 1.427 43.545 42.059 0.099 0.000 1.217 43 L HN 0.877 nan 8.230 nan 0.000 0.420 44 T N 1.087 115.735 114.554 0.156 0.000 2.847 44 T HA 0.430 4.780 4.350 -0.000 0.000 0.279 44 T C 1.271 176.043 174.700 0.120 0.000 0.984 44 T CA -0.163 62.066 62.100 0.215 0.000 0.988 44 T CB 1.171 70.214 68.868 0.291 0.000 1.040 44 T HN 0.698 nan 8.240 nan 0.000 0.528 45 G N 0.759 109.614 108.800 0.092 0.000 2.450 45 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.220 45 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.220 45 G C 1.080 176.007 174.900 0.044 0.000 1.130 45 G CA 1.020 46.145 45.100 0.042 0.000 0.760 45 G HN 0.954 nan 8.290 nan 0.000 0.557 46 D N -0.760 119.688 120.400 0.081 0.000 2.328 46 D HA 0.234 4.873 4.640 -0.000 0.000 0.221 46 D C 1.618 177.945 176.300 0.046 0.000 1.072 46 D CA 0.671 54.713 54.000 0.070 0.000 0.850 46 D CB -0.377 40.487 40.800 0.107 0.000 0.922 46 D HN 0.523 nan 8.370 nan 0.000 0.516 47 G N 0.689 109.508 108.800 0.032 0.000 2.176 47 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.232 47 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.232 47 G C 0.305 175.181 174.900 -0.040 0.000 0.986 47 G CA -0.013 45.086 45.100 -0.001 0.000 0.643 47 G HN 0.592 nan 8.290 nan 0.000 0.522 48 R N 0.406 120.867 120.500 -0.065 0.000 2.490 48 R HA 0.608 4.948 4.340 -0.000 0.000 0.280 48 R C 0.074 176.228 176.300 -0.243 0.000 1.077 48 R CA -0.294 55.671 56.100 -0.225 0.000 1.065 48 R CB 0.171 30.236 30.300 -0.391 0.000 1.003 48 R HN 0.266 nan 8.270 nan 0.000 0.470 49 I N 4.852 125.219 120.570 -0.338 0.000 2.377 49 I HA 0.267 4.437 4.170 -0.000 0.000 0.293 49 I C -0.839 174.999 176.117 -0.465 0.000 0.987 49 I CA -0.627 60.520 61.300 -0.256 0.000 1.185 49 I CB 1.299 39.207 38.000 -0.153 0.000 1.341 49 I HN 0.506 nan 8.210 nan 0.000 0.455 50 F N 3.979 123.843 119.950 -0.143 0.000 2.444 50 F HA 0.352 4.879 4.527 -0.000 0.000 0.342 50 F C 0.643 176.383 175.800 -0.100 0.000 1.121 50 F CA -0.527 57.392 58.000 -0.136 0.000 0.997 50 F CB 1.943 40.842 39.000 -0.167 0.000 1.130 50 F HN 0.395 nan 8.300 nan 0.000 0.454 51 S N 1.770 117.516 115.700 0.076 0.000 2.654 51 S HA 0.964 5.433 4.470 -0.000 0.000 0.283 51 S C -0.198 174.432 174.600 0.050 0.000 1.180 51 S CA -0.469 57.752 58.200 0.035 0.000 1.021 51 S CB 1.850 65.049 63.200 -0.000 0.000 1.018 51 S HN 0.969 nan 8.310 nan 0.000 0.532 52 G N -0.732 108.088 108.800 0.033 0.000 2.677 52 G HA2 0.631 4.591 3.960 -0.000 0.000 0.291 52 G HA3 0.631 4.591 3.960 -0.000 0.000 0.291 52 G C -0.866 174.054 174.900 0.032 0.000 1.435 52 G CA -0.304 44.817 45.100 0.035 0.000 0.826 52 G HN 1.701 nan 8.290 nan 0.000 0.491 53 C N -0.066 119.259 119.300 0.041 0.000 3.241 53 C HA 0.828 5.288 4.460 -0.000 0.000 0.312 53 C C -0.280 174.749 174.990 0.064 0.000 1.350 53 C CA -1.474 57.571 59.018 0.046 0.000 1.415 53 C CB 1.299 29.065 27.740 0.043 0.000 1.770 53 C HN 0.996 nan 8.230 nan 0.000 0.466 54 N N 0.677 119.420 118.700 0.072 0.000 2.508 54 N HA 0.471 5.211 4.740 -0.000 0.000 0.264 54 N C -0.984 174.599 175.510 0.122 0.000 1.216 54 N CA -0.190 52.915 53.050 0.091 0.000 0.943 54 N CB 0.412 38.958 38.487 0.098 0.000 1.113 54 N HN 0.860 nan 8.380 nan 0.000 0.447 55 I N 0.314 120.971 120.570 0.146 0.000 2.517 55 I HA 0.168 4.338 4.170 -0.000 0.000 0.280 55 I C 0.042 176.315 176.117 0.259 0.000 1.061 55 I CA -0.515 60.931 61.300 0.242 0.000 1.091 55 I CB 1.275 39.376 38.000 0.168 0.000 1.205 55 I HN 0.419 nan 8.210 nan 0.000 0.459 56 E N 4.474 124.870 120.200 0.327 0.000 2.351 56 E HA 0.354 4.704 4.350 -0.000 0.000 0.255 56 E C -0.522 176.307 176.600 0.380 0.000 1.188 56 E CA -0.688 55.860 56.400 0.247 0.000 0.940 56 E CB 1.321 31.132 29.700 0.186 0.000 1.094 56 E HN 0.438 nan 8.360 nan 0.000 0.474 57 N N -0.801 118.018 118.700 0.198 0.000 2.242 57 N HA 0.197 4.937 4.740 -0.000 0.000 0.292 57 N C -0.020 175.381 175.510 -0.181 0.000 1.125 57 N CA -0.057 53.087 53.050 0.156 0.000 0.783 57 N CB 1.867 40.412 38.487 0.096 0.000 1.558 57 N HN 0.460 nan 8.380 nan 0.000 0.472 58 A N 1.837 124.560 122.820 -0.161 0.000 1.948 58 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 58 A C 1.251 178.716 177.584 -0.197 0.000 1.177 58 A CA 1.104 52.915 52.037 -0.377 0.000 0.636 58 A CB -0.637 18.357 19.000 -0.010 0.000 0.815 58 A HN 0.644 nan 8.150 nan 0.000 0.449 59 C N 0.081 119.344 119.300 -0.062 0.000 2.289 59 C HA 0.472 4.932 4.460 -0.000 0.000 0.340 59 C C 1.456 176.490 174.990 0.074 0.000 1.152 59 C CA -0.822 58.188 59.018 -0.015 0.000 1.650 59 C CB -2.414 25.321 27.740 -0.007 0.000 2.203 59 C HN 0.627 nan 8.230 nan 0.000 0.511 60 Y N 3.895 124.099 120.300 -0.160 0.000 2.102 60 Y HA -0.171 4.379 4.550 -0.000 0.000 0.280 60 Y C 0.009 175.874 175.900 -0.057 0.000 1.178 60 Y CA 1.390 59.416 58.100 -0.123 0.000 1.146 60 Y CB -1.089 37.311 38.460 -0.100 0.000 0.968 60 Y HN 0.575 nan 8.280 nan 0.000 0.504 61 P HA -0.167 nan 4.420 nan 0.000 0.223 61 P C 0.767 178.095 177.300 0.047 0.000 1.144 61 P CA 1.400 64.538 63.100 0.063 0.000 0.783 61 P CB -0.091 31.632 31.700 0.039 0.000 0.771 62 L N -2.189 119.063 121.223 0.049 0.000 2.611 62 L HA 0.212 4.552 4.340 -0.000 0.000 0.229 62 L C 1.417 178.321 176.870 0.058 0.000 1.137 62 L CA -0.494 54.373 54.840 0.047 0.000 0.901 62 L CB -0.583 41.501 42.059 0.042 0.000 1.098 62 L HN -0.020 nan 8.230 nan 0.000 0.456 63 G N -0.021 108.812 108.800 0.055 0.000 2.667 63 G HA2 0.314 4.274 3.960 -0.000 0.000 0.250 63 G HA3 0.314 4.274 3.960 -0.000 0.000 0.250 63 G C -0.883 174.054 174.900 0.062 0.000 1.212 63 G CA -0.088 45.052 45.100 0.066 0.000 0.874 63 G HN -0.091 nan 8.290 nan 0.000 0.561 64 V N -0.571 119.387 119.914 0.073 0.000 2.876 64 V HA 0.523 4.643 4.120 -0.000 0.000 0.312 64 V C -0.061 176.074 176.094 0.068 0.000 1.085 64 V CA -0.932 61.407 62.300 0.065 0.000 0.945 64 V CB 1.530 33.391 31.823 0.064 0.000 1.017 64 V HN 0.985 nan 8.190 nan 0.000 0.428 65 C N 3.894 123.232 119.300 0.063 0.000 2.520 65 C HA 0.587 5.047 4.460 -0.000 0.000 0.376 65 C C 2.090 177.120 174.990 0.067 0.000 1.268 65 C CA 0.276 59.335 59.018 0.068 0.000 2.414 65 C CB 0.834 28.613 27.740 0.064 0.000 2.521 65 C HN 1.133 nan 8.230 nan 0.000 0.618 66 A N 1.061 123.922 122.820 0.069 0.000 1.883 66 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 66 A C 1.878 179.491 177.584 0.049 0.000 1.186 66 A CA 2.046 54.117 52.037 0.057 0.000 0.624 66 A CB -0.554 18.479 19.000 0.054 0.000 0.822 66 A HN 0.939 nan 8.150 nan 0.000 0.444 67 E N -0.218 120.014 120.200 0.053 0.000 2.077 67 E HA -0.151 4.198 4.350 -0.000 0.000 0.193 67 E C 2.208 178.838 176.600 0.050 0.000 0.989 67 E CA 1.436 57.866 56.400 0.050 0.000 0.800 67 E CB -0.220 29.512 29.700 0.053 0.000 0.746 67 E HN 0.618 nan 8.360 nan 0.000 0.452 68 R N -0.023 120.513 120.500 0.060 0.000 2.090 68 R HA 0.001 4.341 4.340 -0.000 0.000 0.228 68 R C 2.315 178.638 176.300 0.039 0.000 1.110 68 R CA 1.516 57.655 56.100 0.065 0.000 0.973 68 R CB -0.423 29.923 30.300 0.078 0.000 0.869 68 R HN 0.129 nan 8.270 nan 0.000 0.440 69 T N 1.196 115.773 114.554 0.038 0.000 2.665 69 T HA -0.213 4.136 4.350 -0.000 0.000 0.268 69 T C 1.982 176.683 174.700 0.003 0.000 1.035 69 T CA 1.676 63.793 62.100 0.027 0.000 1.151 69 T CB -0.287 68.605 68.868 0.039 0.000 0.862 69 T HN 0.398 nan 8.240 nan 0.000 0.438 70 A N 0.957 123.777 122.820 -0.001 0.000 1.877 70 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 70 A C 2.317 179.819 177.584 -0.137 0.000 1.186 70 A CA 1.282 53.304 52.037 -0.024 0.000 0.620 70 A CB -0.789 18.208 19.000 -0.005 0.000 0.822 70 A HN 0.519 nan 8.150 nan 0.000 0.443 71 I N -0.577 119.902 120.570 -0.150 0.000 2.226 71 I HA -0.325 3.844 4.170 -0.000 0.000 0.245 71 I C 2.809 178.807 176.117 -0.198 0.000 1.100 71 I CA 1.645 62.787 61.300 -0.263 0.000 1.374 71 I CB -0.421 37.531 38.000 -0.081 0.000 1.057 71 I HN 0.434 nan 8.210 nan 0.000 0.413 72 Q N 0.458 120.206 119.800 -0.088 0.000 2.119 72 Q HA -0.246 4.094 4.340 -0.000 0.000 0.201 72 Q C 2.235 178.170 176.000 -0.108 0.000 0.972 72 Q CA 1.414 57.182 55.803 -0.059 0.000 0.847 72 Q CB -0.136 28.600 28.738 -0.004 0.000 0.903 72 Q HN 0.391 nan 8.270 nan 0.000 0.433 73 K N 0.646 120.971 120.400 -0.126 0.000 2.009 73 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 73 K C 2.063 178.412 176.600 -0.419 0.000 1.049 73 K CA 1.300 57.498 56.287 -0.148 0.000 0.929 73 K CB -0.190 32.295 32.500 -0.025 0.000 0.714 73 K HN 0.167 nan 8.250 nan 0.000 0.440 74 A N 1.368 123.737 122.820 -0.751 0.000 1.883 74 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 74 A C 2.144 179.470 177.584 -0.430 0.000 1.186 74 A CA 1.749 53.048 52.037 -1.231 0.000 0.624 74 A CB -0.654 17.795 19.000 -0.918 0.000 0.822 74 A HN 0.385 nan 8.150 nan 0.000 0.444 75 I N 0.733 121.159 120.570 -0.241 0.000 2.226 75 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 75 I C 2.817 178.872 176.117 -0.103 0.000 1.100 75 I CA 1.602 62.805 61.300 -0.162 0.000 1.374 75 I CB -0.249 37.627 38.000 -0.206 0.000 1.057 75 I HN 0.509 nan 8.210 nan 0.000 0.413 76 S N 0.163 115.806 115.700 -0.094 0.000 2.442 76 S HA -0.161 4.308 4.470 -0.000 0.000 0.236 76 S C 1.490 176.086 174.600 -0.006 0.000 1.007 76 S CA 1.056 59.232 58.200 -0.039 0.000 0.965 76 S CB -0.414 62.771 63.200 -0.025 0.000 0.773 76 S HN 0.549 nan 8.310 nan 0.000 0.504 77 E N 0.416 120.622 120.200 0.010 0.000 2.476 77 E HA 0.349 4.699 4.350 -0.000 0.000 0.196 77 E C 0.917 177.596 176.600 0.132 0.000 1.029 77 E CA 0.109 56.594 56.400 0.142 0.000 0.896 77 E CB 0.305 30.182 29.700 0.295 0.000 1.012 77 E HN 0.666 nan 8.360 nan 0.000 0.475 78 G N 1.155 109.950 108.800 -0.008 0.000 2.141 78 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.231 78 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.231 78 G C -0.463 174.250 174.900 -0.312 0.000 0.984 78 G CA -0.307 44.694 45.100 -0.167 0.000 0.660 78 G HN 0.224 nan 8.290 nan 0.000 0.525 79 Y N 0.057 120.279 120.300 -0.130 0.000 2.335 79 Y HA 0.622 5.172 4.550 -0.000 0.000 0.339 79 Y C 1.239 176.958 175.900 -0.302 0.000 0.987 79 Y CA -0.631 57.393 58.100 -0.127 0.000 1.140 79 Y CB 1.739 40.208 38.460 0.015 0.000 1.173 79 Y HN 0.035 nan 8.280 nan 0.000 0.486 80 K N 0.693 120.846 120.400 -0.411 0.000 2.477 80 K HA 0.063 4.382 4.320 -0.000 0.000 0.208 80 K C -0.629 175.246 176.600 -1.207 0.000 1.117 80 K CA -0.033 55.710 56.287 -0.906 0.000 1.039 80 K CB 0.777 33.000 32.500 -0.461 0.000 0.937 80 K HN 0.458 nan 8.250 nan 0.000 0.570 81 D N 0.695 120.627 120.400 -0.781 0.000 2.443 81 D HA 0.140 4.780 4.640 -0.000 0.000 0.221 81 D C -1.163 174.886 176.300 -0.419 0.000 1.097 81 D CA -0.417 53.267 54.000 -0.526 0.000 0.865 81 D CB 0.191 40.861 40.800 -0.217 0.000 1.034 81 D HN -0.198 nan 8.370 nan 0.000 0.511 82 F N 3.011 122.708 119.950 -0.422 0.000 2.458 82 F HA 0.466 4.993 4.527 -0.000 0.000 0.336 82 F C 1.468 177.045 175.800 -0.371 0.000 1.114 82 F CA -1.082 56.578 58.000 -0.566 0.000 0.987 82 F CB 1.588 39.813 39.000 -1.291 0.000 1.130 82 F HN 0.179 nan 8.300 nan 0.000 0.458 83 R N 1.643 122.235 120.500 0.154 0.000 2.167 83 R HA 0.574 4.914 4.340 -0.000 0.000 0.201 83 R C -0.039 176.544 176.300 0.472 0.000 1.024 83 R CA 0.353 56.600 56.100 0.247 0.000 1.053 83 R CB 0.028 30.407 30.300 0.132 0.000 0.987 83 R HN 0.636 nan 8.270 nan 0.000 0.493 84 A N 0.333 123.467 122.820 0.523 0.000 2.605 84 A HA 0.662 4.982 4.320 -0.000 0.000 0.294 84 A C -1.609 176.253 177.584 0.463 0.000 1.062 84 A CA -0.577 51.783 52.037 0.539 0.000 0.682 84 A CB 1.389 20.646 19.000 0.428 0.000 1.278 84 A HN 0.122 nan 8.150 nan 0.000 0.410 85 I N 0.706 121.496 120.570 0.366 0.000 2.569 85 I HA 0.733 4.903 4.170 -0.000 0.000 0.290 85 I C -0.239 175.974 176.117 0.160 0.000 1.088 85 I CA -0.631 60.802 61.300 0.221 0.000 1.047 85 I CB 1.820 39.949 38.000 0.215 0.000 1.237 85 I HN 1.084 nan 8.210 nan 0.000 0.421 86 A N 7.913 130.777 122.820 0.073 0.000 2.325 86 A HA 0.864 5.184 4.320 -0.000 0.000 0.333 86 A C -1.002 176.611 177.584 0.048 0.000 1.155 86 A CA -0.574 51.496 52.037 0.055 0.000 0.814 86 A CB 1.005 19.958 19.000 -0.077 0.000 1.206 86 A HN 0.640 nan 8.150 nan 0.000 0.482 87 I N 1.011 121.623 120.570 0.070 0.000 2.545 87 I HA 0.519 4.688 4.170 -0.000 0.000 0.292 87 I C 0.080 176.237 176.117 0.067 0.000 1.040 87 I CA -0.461 60.877 61.300 0.064 0.000 1.068 87 I CB 2.240 40.286 38.000 0.077 0.000 1.251 87 I HN 0.556 nan 8.210 nan 0.000 0.424 88 S N 3.924 119.646 115.700 0.037 0.000 2.526 88 S HA 0.842 5.312 4.470 -0.000 0.000 0.293 88 S C -0.614 173.965 174.600 -0.034 0.000 1.092 88 S CA -0.311 57.897 58.200 0.014 0.000 0.980 88 S CB 1.606 64.803 63.200 -0.005 0.000 1.048 88 S HN 0.817 nan 8.310 nan 0.000 0.483 89 S N 2.452 118.108 115.700 -0.074 0.000 2.720 89 S HA 0.537 5.007 4.470 -0.000 0.000 0.287 89 S C -0.736 173.731 174.600 -0.221 0.000 1.168 89 S CA -0.598 57.467 58.200 -0.226 0.000 0.832 89 S CB 1.076 64.109 63.200 -0.278 0.000 1.166 89 S HN 0.536 nan 8.310 nan 0.000 0.493 90 D N 0.473 120.668 120.400 -0.342 0.000 2.340 90 D HA 0.282 4.922 4.640 -0.000 0.000 0.220 90 D C -0.046 176.163 176.300 -0.152 0.000 1.039 90 D CA 0.215 54.083 54.000 -0.221 0.000 0.866 90 D CB -0.278 40.387 40.800 -0.225 0.000 0.913 90 D HN 0.429 nan 8.370 nan 0.000 0.523 91 L N 1.479 122.619 121.223 -0.139 0.000 2.407 91 L HA 0.106 4.446 4.340 -0.000 0.000 0.282 91 L C 1.574 178.407 176.870 -0.062 0.000 1.110 91 L CA -0.038 54.775 54.840 -0.046 0.000 0.863 91 L CB 0.768 42.849 42.059 0.037 0.000 1.207 91 L HN -0.167 nan 8.230 nan 0.000 0.454 92 Q N 1.394 121.157 119.800 -0.061 0.000 2.230 92 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 92 Q C 0.787 176.719 176.000 -0.113 0.000 0.963 92 Q CA 0.988 56.746 55.803 -0.075 0.000 0.866 92 Q CB 0.365 29.069 28.738 -0.057 0.000 0.931 92 Q HN 0.592 nan 8.270 nan 0.000 0.452 93 E N 0.182 120.319 120.200 -0.106 0.000 2.498 93 E HA 0.152 4.501 4.350 -0.000 0.000 0.203 93 E C -0.471 176.019 176.600 -0.183 0.000 1.013 93 E CA 0.237 56.554 56.400 -0.138 0.000 0.927 93 E CB 0.729 30.380 29.700 -0.082 0.000 1.012 93 E HN 0.344 nan 8.360 nan 0.000 0.482 94 E N 0.259 120.356 120.200 -0.171 0.000 2.266 94 E HA 0.360 4.710 4.350 -0.000 0.000 0.268 94 E C -0.843 175.642 176.600 -0.193 0.000 0.879 94 E CA -0.720 55.583 56.400 -0.162 0.000 0.762 94 E CB 1.628 31.327 29.700 -0.003 0.000 1.199 94 E HN -0.104 nan 8.360 nan 0.000 0.422 95 F N 1.874 121.855 119.950 0.051 0.000 2.538 95 F HA 0.086 4.613 4.527 -0.000 0.000 0.371 95 F C 0.774 176.617 175.800 0.073 0.000 1.087 95 F CA -0.458 57.579 58.000 0.063 0.000 1.250 95 F CB 0.229 39.265 39.000 0.059 0.000 1.110 95 F HN 0.344 nan 8.300 nan 0.000 0.570 96 I N 3.463 124.188 120.570 0.257 0.000 2.396 96 I HA 0.158 4.328 4.170 -0.000 0.000 0.289 96 I C 0.058 176.279 176.117 0.174 0.000 1.056 96 I CA 0.576 61.996 61.300 0.199 0.000 1.365 96 I CB 0.429 38.526 38.000 0.162 0.000 1.407 96 I HN 0.443 nan 8.210 nan 0.000 0.509 97 S N 8.603 124.389 115.700 0.145 0.000 2.509 97 S HA 0.692 5.162 4.470 -0.000 0.000 0.297 97 S C -2.550 172.093 174.600 0.071 0.000 1.118 97 S CA -1.443 56.813 58.200 0.094 0.000 1.074 97 S CB 0.959 64.206 63.200 0.078 0.000 1.038 97 S HN 0.567 nan 8.310 nan 0.000 0.498 98 P HA 0.210 nan 4.420 nan 0.000 0.276 98 P C 0.362 177.676 177.300 0.023 0.000 1.230 98 P CA -0.502 62.616 63.100 0.031 0.000 0.776 98 P CB -0.185 31.515 31.700 -0.000 0.000 0.888 99 C N 1.159 120.475 119.300 0.027 0.000 2.745 99 C HA 0.362 4.822 4.460 -0.000 0.000 0.387 99 C C 2.350 177.347 174.990 0.012 0.000 1.312 99 C CA 0.452 59.478 59.018 0.015 0.000 2.204 99 C CB -0.842 26.905 27.740 0.012 0.000 2.686 99 C HN 0.763 nan 8.230 nan 0.000 0.705 100 G N 0.857 109.661 108.800 0.007 0.000 2.442 100 G HA2 0.019 3.979 3.960 -0.000 0.000 0.219 100 G HA3 0.019 3.979 3.960 -0.000 0.000 0.219 100 G C 1.670 176.580 174.900 0.016 0.000 1.141 100 G CA 1.227 46.331 45.100 0.007 0.000 0.763 100 G HN 1.394 nan 8.290 nan 0.000 0.554 101 A N 0.025 122.856 122.820 0.018 0.000 1.877 101 A HA -0.068 4.251 4.320 -0.000 0.000 0.216 101 A C 2.596 180.210 177.584 0.049 0.000 1.186 101 A CA 1.756 53.811 52.037 0.030 0.000 0.620 101 A CB -1.030 17.987 19.000 0.028 0.000 0.822 101 A HN 0.413 nan 8.150 nan 0.000 0.443 102 C N -0.851 118.477 119.300 0.047 0.000 2.429 102 C HA -0.099 4.361 4.460 -0.000 0.000 0.277 102 C C 2.870 177.893 174.990 0.055 0.000 1.262 102 C CA 1.141 60.195 59.018 0.059 0.000 1.733 102 C CB -1.386 26.382 27.740 0.047 0.000 2.010 102 C HN 0.610 nan 8.230 nan 0.000 0.483 103 R N 0.310 120.826 120.500 0.025 0.000 2.105 103 R HA -0.203 4.136 4.340 -0.000 0.000 0.239 103 R C 2.219 178.548 176.300 0.047 0.000 1.135 103 R CA 1.691 57.795 56.100 0.007 0.000 0.967 103 R CB -0.405 29.890 30.300 -0.009 0.000 0.861 103 R HN 0.489 nan 8.270 nan 0.000 0.442 104 Q N 0.638 120.475 119.800 0.062 0.000 2.079 104 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 104 Q C 1.980 178.046 176.000 0.109 0.000 0.974 104 Q CA 1.403 57.256 55.803 0.083 0.000 0.840 104 Q CB 0.022 28.803 28.738 0.071 0.000 0.898 104 Q HN 0.138 nan 8.270 nan 0.000 0.430 105 V N 0.293 120.289 119.914 0.137 0.000 2.358 105 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 105 V C 2.259 178.565 176.094 0.353 0.000 1.047 105 V CA 1.990 64.420 62.300 0.217 0.000 1.035 105 V CB -0.580 31.378 31.823 0.226 0.000 0.658 105 V HN 0.433 nan 8.190 nan 0.000 0.452 106 M N -0.625 119.174 119.600 0.332 0.000 2.080 106 M HA -0.207 4.273 4.480 -0.000 0.000 0.260 106 M C 2.452 179.084 176.300 0.554 0.000 1.068 106 M CA 1.820 57.436 55.300 0.526 0.000 1.109 106 M CB -0.568 32.076 32.600 0.073 0.000 1.342 106 M HN 0.154 nan 8.290 nan 0.000 0.405 107 R N 0.673 121.327 120.500 0.256 0.000 2.148 107 R HA -0.172 4.168 4.340 -0.000 0.000 0.227 107 R C 1.703 178.053 176.300 0.083 0.000 1.103 107 R CA 1.565 57.776 56.100 0.185 0.000 0.983 107 R CB -0.290 30.067 30.300 0.094 0.000 0.874 107 R HN 0.335 nan 8.270 nan 0.000 0.451 108 E N -0.281 119.877 120.200 -0.071 0.000 2.209 108 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 108 E C 0.540 176.718 176.600 -0.702 0.000 0.993 108 E CA 1.379 57.498 56.400 -0.470 0.000 0.819 108 E CB -0.166 29.084 29.700 -0.750 0.000 0.745 108 E HN 0.402 nan 8.360 nan 0.000 0.477 109 F N -0.661 119.426 119.950 0.228 0.000 2.684 109 F HA 0.482 5.008 4.527 -0.000 0.000 0.298 109 F C 0.642 176.514 175.800 0.120 0.000 1.120 109 F CA 0.176 58.240 58.000 0.106 0.000 1.332 109 F CB 1.124 40.170 39.000 0.077 0.000 0.986 109 F HN 0.115 nan 8.300 nan 0.000 0.524 110 G N 0.282 109.273 108.800 0.318 0.000 2.428 110 G HA2 0.035 3.995 3.960 -0.000 0.000 0.681 110 G HA3 0.035 3.995 3.960 -0.000 0.000 0.681 110 G C 0.303 175.491 174.900 0.481 0.000 1.340 110 G CA -0.324 44.971 45.100 0.326 0.000 0.915 110 G HN 0.137 nan 8.290 nan 0.000 0.645 111 T N -2.828 111.904 114.554 0.298 0.000 3.022 111 T HA 0.259 4.608 4.350 -0.000 0.000 0.250 111 T C 0.447 175.270 174.700 0.206 0.000 1.060 111 T CA 1.271 63.489 62.100 0.198 0.000 1.013 111 T CB 0.378 69.306 68.868 0.099 0.000 0.982 111 T HN 0.318 nan 8.240 nan 0.000 0.508 112 D N 2.341 122.931 120.400 0.316 0.000 3.163 112 D HA 0.244 4.884 4.640 -0.000 0.000 0.284 112 D C -0.391 176.141 176.300 0.386 0.000 1.368 112 D CA -0.480 53.669 54.000 0.248 0.000 0.895 112 D CB -0.099 40.800 40.800 0.164 0.000 1.061 112 D HN 0.625 nan 8.370 nan 0.000 0.496 113 W N -0.354 121.000 121.300 0.091 0.000 3.062 113 W HA 0.776 5.436 4.660 -0.000 0.000 0.336 113 W C -1.324 175.257 176.519 0.103 0.000 1.224 113 W CA -1.746 55.668 57.345 0.115 0.000 1.159 113 W CB 0.492 30.052 29.460 0.166 0.000 1.454 113 W HN -0.098 nan 8.180 nan 0.000 0.569 114 A N 1.588 124.562 122.820 0.256 0.000 2.305 114 A HA 0.696 5.015 4.320 -0.000 0.000 0.322 114 A C -1.117 176.477 177.584 0.018 0.000 1.187 114 A CA -0.709 51.373 52.037 0.075 0.000 0.825 114 A CB 1.233 20.337 19.000 0.173 0.000 1.164 114 A HN 0.504 nan 8.150 nan 0.000 0.498 115 V N 2.966 122.798 119.914 -0.136 0.000 2.384 115 V HA 0.253 4.373 4.120 -0.000 0.000 0.287 115 V C -1.137 174.887 176.094 -0.117 0.000 1.020 115 V CA -0.289 61.955 62.300 -0.095 0.000 0.850 115 V CB 0.622 32.343 31.823 -0.170 0.000 0.987 115 V HN 0.768 nan 8.190 nan 0.000 0.436 116 Y N 4.936 125.198 120.300 -0.064 0.000 2.404 116 Y HA 0.524 5.073 4.550 -0.000 0.000 0.344 116 Y C 0.483 176.378 175.900 -0.009 0.000 0.970 116 Y CA -0.380 57.674 58.100 -0.075 0.000 1.180 116 Y CB 1.283 39.605 38.460 -0.230 0.000 1.138 116 Y HN 0.517 nan 8.280 nan 0.000 0.510 117 M N 4.558 124.228 119.600 0.117 0.000 2.055 117 M HA 0.272 4.752 4.480 -0.000 0.000 0.347 117 M C -0.053 176.428 176.300 0.300 0.000 1.123 117 M CA -0.463 54.927 55.300 0.151 0.000 1.035 117 M CB 0.842 33.489 32.600 0.079 0.000 1.484 117 M HN 0.629 nan 8.290 nan 0.000 0.428 118 T N 0.565 115.322 114.554 0.338 0.000 2.948 118 T HA 0.639 4.989 4.350 -0.000 0.000 0.285 118 T C -0.268 174.656 174.700 0.374 0.000 1.019 118 T CA -0.986 61.366 62.100 0.420 0.000 1.013 118 T CB 1.975 70.995 68.868 0.254 0.000 1.117 118 T HN 0.552 nan 8.240 nan 0.000 0.533 119 K N 1.091 121.667 120.400 0.294 0.000 2.221 119 K HA 0.442 4.761 4.320 -0.000 0.000 0.243 119 K C -1.970 174.669 176.600 0.066 0.000 0.968 119 K CA -2.560 53.767 56.287 0.067 0.000 0.846 119 K CB 1.646 34.091 32.500 -0.093 0.000 1.141 119 K HN 0.243 nan 8.250 nan 0.000 0.434 120 P HA -0.207 nan 4.420 nan 0.000 0.218 120 P C 0.257 177.568 177.300 0.018 0.000 1.146 120 P CA 1.325 64.427 63.100 0.004 0.000 0.813 120 P CB 0.067 31.752 31.700 -0.026 0.000 0.778 121 D N -1.739 118.673 120.400 0.020 0.000 2.363 121 D HA 0.033 4.672 4.640 -0.000 0.000 0.226 121 D C 1.446 177.786 176.300 0.066 0.000 1.020 121 D CA 0.778 54.795 54.000 0.028 0.000 0.892 121 D CB -1.036 39.770 40.800 0.009 0.000 0.900 121 D HN 0.240 nan 8.370 nan 0.000 0.531 122 G N 0.028 108.892 108.800 0.107 0.000 2.176 122 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.253 122 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.253 122 G C 0.517 175.584 174.900 0.279 0.000 0.979 122 G CA 0.563 45.764 45.100 0.168 0.000 0.641 122 G HN 0.803 nan 8.290 nan 0.000 0.530 123 T N -0.598 114.095 114.554 0.232 0.000 2.868 123 T HA 0.708 5.057 4.350 -0.000 0.000 0.292 123 T C -0.027 174.958 174.700 0.474 0.000 1.028 123 T CA 0.377 62.616 62.100 0.231 0.000 1.059 123 T CB 1.603 70.588 68.868 0.196 0.000 0.991 123 T HN 1.621 nan 8.240 nan 0.000 0.531 124 F N -1.605 118.491 119.950 0.244 0.000 2.713 124 F HA 0.725 5.252 4.527 -0.000 0.000 0.311 124 F C -1.870 173.691 175.800 -0.398 0.000 1.141 124 F CA -1.654 56.365 58.000 0.031 0.000 0.939 124 F CB 0.879 39.959 39.000 0.135 0.000 1.325 124 F HN 0.498 nan 8.300 nan 0.000 0.453 125 V N 2.185 121.863 119.914 -0.394 0.000 2.604 125 V HA 0.677 4.797 4.120 -0.000 0.000 0.305 125 V C -0.826 175.171 176.094 -0.162 0.000 1.043 125 V CA -0.870 61.175 62.300 -0.424 0.000 0.888 125 V CB 1.876 33.277 31.823 -0.703 0.000 0.995 125 V HN 0.766 nan 8.190 nan 0.000 0.429 126 V N 5.881 125.688 119.914 -0.178 0.000 2.398 126 V HA 0.696 4.816 4.120 -0.000 0.000 0.286 126 V C -0.121 175.840 176.094 -0.222 0.000 1.026 126 V CA -0.714 61.396 62.300 -0.318 0.000 0.868 126 V CB 1.683 33.241 31.823 -0.441 0.000 0.982 126 V HN 0.766 nan 8.190 nan 0.000 0.443 127 R N 1.695 122.070 120.500 -0.208 0.000 2.771 127 R HA 0.569 4.909 4.340 -0.000 0.000 0.274 127 R C -0.141 176.072 176.300 -0.146 0.000 0.987 127 R CA -0.640 55.373 56.100 -0.145 0.000 0.908 127 R CB 2.194 32.424 30.300 -0.117 0.000 1.213 127 R HN 0.861 nan 8.270 nan 0.000 0.468 128 T N -2.375 112.115 114.554 -0.107 0.000 2.868 128 T HA 0.140 4.490 4.350 -0.000 0.000 0.292 128 T C 1.584 176.193 174.700 -0.150 0.000 1.028 128 T CA -0.719 61.317 62.100 -0.107 0.000 1.059 128 T CB 0.804 69.647 68.868 -0.041 0.000 0.991 128 T HN 0.166 nan 8.240 nan 0.000 0.531 129 V N 1.533 121.308 119.914 -0.233 0.000 2.324 129 V HA -0.224 3.896 4.120 -0.000 0.000 0.250 129 V C 3.039 179.077 176.094 -0.093 0.000 1.060 129 V CA 2.298 64.459 62.300 -0.232 0.000 1.042 129 V CB -1.126 30.482 31.823 -0.359 0.000 0.650 129 V HN 1.016 nan 8.190 nan 0.000 0.450 130 Q N -0.184 119.590 119.800 -0.044 0.000 2.061 130 Q HA -0.286 4.053 4.340 -0.000 0.000 0.204 130 Q C 2.284 178.271 176.000 -0.022 0.000 0.984 130 Q CA 2.269 58.065 55.803 -0.012 0.000 0.846 130 Q CB -0.087 28.655 28.738 0.008 0.000 0.902 130 Q HN 0.742 nan 8.270 nan 0.000 0.421 131 E N -0.026 120.153 120.200 -0.036 0.000 2.106 131 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 131 E C 1.990 178.567 176.600 -0.038 0.000 0.984 131 E CA 0.924 57.303 56.400 -0.035 0.000 0.806 131 E CB 0.021 29.694 29.700 -0.044 0.000 0.750 131 E HN 0.380 nan 8.360 nan 0.000 0.458 132 L N 0.071 121.262 121.223 -0.055 0.000 2.395 132 L HA -0.013 4.327 4.340 -0.000 0.000 0.218 132 L C 0.743 177.596 176.870 -0.029 0.000 1.130 132 L CA 0.213 55.023 54.840 -0.049 0.000 0.826 132 L CB 0.333 42.347 42.059 -0.075 0.000 0.941 132 L HN 0.088 nan 8.230 nan 0.000 0.451 133 L N 0.722 121.932 121.223 -0.022 0.000 2.551 133 L HA 0.436 4.776 4.340 -0.000 0.000 0.248 133 L C -2.506 174.369 176.870 0.009 0.000 1.509 133 L CA -1.651 53.190 54.840 0.000 0.000 0.842 133 L CB 0.617 42.682 42.059 0.009 0.000 1.087 133 L HN -0.225 nan 8.230 nan 0.000 0.512 134 P HA 0.249 nan 4.420 nan 0.000 0.272 134 P C 0.284 177.596 177.300 0.020 0.000 1.223 134 P CA 0.276 63.382 63.100 0.010 0.000 0.784 134 P CB 0.799 32.502 31.700 0.005 0.000 0.923 135 A N 1.179 124.010 122.820 0.019 0.000 2.640 135 A HA -0.136 4.183 4.320 -0.000 0.000 0.300 135 A C 0.648 178.258 177.584 0.043 0.000 1.499 135 A CA 0.780 52.832 52.037 0.025 0.000 0.759 135 A CB -2.698 16.318 19.000 0.026 0.000 1.048 135 A HN 0.654 nan 8.150 nan 0.000 0.450 136 S N -0.651 115.074 115.700 0.041 0.000 2.549 136 S HA 0.484 4.954 4.470 -0.000 0.000 0.286 136 S C 0.063 174.716 174.600 0.088 0.000 1.314 136 S CA -0.111 58.131 58.200 0.070 0.000 1.062 136 S CB 0.598 63.831 63.200 0.054 0.000 0.865 136 S HN 1.331 nan 8.310 nan 0.000 0.498 137 F N 2.847 122.795 119.950 -0.004 0.000 2.553 137 F HA 0.516 5.043 4.527 -0.000 0.000 0.356 137 F C 0.889 176.683 175.800 -0.011 0.000 1.142 137 F CA 1.450 59.446 58.000 -0.006 0.000 1.322 137 F CB 0.030 39.027 39.000 -0.005 0.000 1.126 137 F HN 1.016 nan 8.300 nan 0.000 0.599 138 G N 4.222 112.660 108.800 -0.603 0.000 2.490 138 G HA2 0.258 4.218 3.960 -0.000 0.000 0.308 138 G HA3 0.258 4.218 3.960 -0.000 0.000 0.308 138 G C -2.663 171.989 174.900 -0.414 0.000 1.286 138 G CA -0.637 44.277 45.100 -0.309 0.000 0.825 138 G HN 0.284 nan 8.290 nan 0.000 0.479 139 P HA -0.103 nan 4.420 nan 0.000 0.217 139 P C 1.677 178.863 177.300 -0.190 0.000 1.148 139 P CA 1.920 64.916 63.100 -0.174 0.000 0.834 139 P CB 0.093 31.721 31.700 -0.120 0.000 0.783 140 E N 0.042 120.122 120.200 -0.201 0.000 2.153 140 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 140 E C 1.052 177.529 176.600 -0.206 0.000 0.988 140 E CA 1.546 57.846 56.400 -0.168 0.000 0.811 140 E CB -1.102 28.515 29.700 -0.138 0.000 0.746 140 E HN 0.251 nan 8.360 nan 0.000 0.466 141 D N 0.757 120.940 120.400 -0.362 0.000 2.218 141 D HA -0.069 4.570 4.640 -0.000 0.000 0.204 141 D C 1.394 177.588 176.300 -0.176 0.000 0.976 141 D CA 0.995 54.780 54.000 -0.358 0.000 0.853 141 D CB 0.095 40.394 40.800 -0.835 0.000 0.939 141 D HN 0.239 nan 8.370 nan 0.000 0.481 142 L N -0.060 121.071 121.223 -0.154 0.000 2.769 142 L HA 0.209 4.548 4.340 -0.000 0.000 0.240 142 L C -0.066 176.771 176.870 -0.054 0.000 1.163 142 L CA -0.043 54.761 54.840 -0.061 0.000 0.962 142 L CB 0.009 42.052 42.059 -0.027 0.000 1.258 142 L HN -0.042 nan 8.230 nan 0.000 0.513 143 Q N 0.087 119.843 119.800 -0.072 0.000 2.468 143 Q HA -0.212 4.128 4.340 -0.000 0.000 0.289 143 Q C 0.688 176.660 176.000 -0.046 0.000 1.299 143 Q CA 0.280 56.051 55.803 -0.054 0.000 0.838 143 Q CB -0.745 27.971 28.738 -0.036 0.000 1.195 143 Q HN 0.314 nan 8.270 nan 0.000 0.456 144 K N -0.079 120.287 120.400 -0.056 0.000 2.393 144 K HA 0.205 4.525 4.320 -0.000 0.000 0.193 144 K C 0.556 177.130 176.600 -0.044 0.000 1.026 144 K CA 0.377 56.637 56.287 -0.045 0.000 1.064 144 K CB 0.568 33.039 32.500 -0.048 0.000 0.833 144 K HN 0.409 nan 8.250 nan 0.000 0.521 145 I N 2.296 122.837 120.570 -0.049 0.000 2.307 145 I HA 0.112 4.282 4.170 -0.000 0.000 0.287 145 I C -0.002 176.096 176.117 -0.033 0.000 1.054 145 I CA -0.111 61.164 61.300 -0.042 0.000 1.218 145 I CB 0.607 38.578 38.000 -0.048 0.000 1.398 145 I HN -0.056 nan 8.210 nan 0.000 0.475 146 Q N 0.000 119.784 119.800 -0.027 0.000 2.315 146 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 146 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 146 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481