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 2fph_1_X DATA FIRST_RESID 5 DATA SEQUENCE GIYQHFSIED RPFLDKGMEW IKKVEDSYAP FLTPFINPHQ EKLLKILAKT DATA SEQUENCE YGLACSSSGE FVSSEYVRVL LYPDYFQPEF SDFEISLQEI VYSNKFEYLT DATA SEQUENCE HAKILGTVIN QLGIERKLFG DILVDEERAQ IMINQQFLLL FQDGLKKIGR DATA SEQUENCE IPVSLEERPF TEKID VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 5 G C 0.000 174.731 174.900 -0.282 0.000 0.946 5 G CA 0.000 44.999 45.100 -0.169 0.000 0.502 6 I N 0.734 121.006 120.570 -0.496 0.000 2.362 6 I HA 0.509 4.678 4.170 -0.001 0.000 0.289 6 I C -1.016 174.685 176.117 -0.694 0.000 0.994 6 I CA -0.648 60.402 61.300 -0.417 0.000 1.158 6 I CB 1.462 39.306 38.000 -0.260 0.000 1.315 6 I HN 0.387 nan 8.210 nan 0.000 0.451 7 Y N 2.998 123.223 120.300 -0.125 0.000 2.630 7 Y HA 0.386 4.935 4.550 -0.001 0.000 0.337 7 Y C 0.305 176.067 175.900 -0.229 0.000 1.051 7 Y CA -0.851 57.159 58.100 -0.149 0.000 1.121 7 Y CB 1.150 39.532 38.460 -0.130 0.000 1.299 7 Y HN 0.457 nan 8.280 nan 0.000 0.498 8 Q N 1.049 120.833 119.800 -0.027 0.000 2.330 8 Q HA 0.052 4.392 4.340 -0.001 0.000 0.279 8 Q C -0.824 175.055 176.000 -0.202 0.000 1.024 8 Q CA 0.031 55.751 55.803 -0.140 0.000 0.900 8 Q CB 0.242 28.962 28.738 -0.028 0.000 1.221 8 Q HN 0.686 nan 8.270 nan 0.000 0.396 9 H N 2.729 121.713 119.070 -0.144 0.000 3.064 9 H HA -0.085 4.470 4.556 -0.001 0.000 0.329 9 H C -0.352 174.911 175.328 -0.108 0.000 1.020 9 H CA -0.318 55.627 56.048 -0.171 0.000 1.402 9 H CB 0.325 30.060 29.762 -0.046 0.000 1.379 9 H HN 0.393 nan 8.280 nan 0.000 0.594 10 F N 0.846 120.923 119.950 0.210 0.000 2.435 10 F HA 0.132 4.658 4.527 -0.001 0.000 0.316 10 F C 1.083 176.961 175.800 0.130 0.000 1.220 10 F CA -0.523 57.569 58.000 0.153 0.000 1.241 10 F CB 0.636 39.707 39.000 0.118 0.000 1.234 10 F HN 0.495 nan 8.300 nan 0.000 0.569 11 S N -0.155 115.751 115.700 0.343 0.000 2.638 11 S HA 0.544 5.013 4.470 -0.001 0.000 0.302 11 S C 0.625 175.314 174.600 0.150 0.000 1.096 11 S CA -0.758 57.561 58.200 0.199 0.000 0.953 11 S CB 1.071 64.373 63.200 0.170 0.000 1.107 11 S HN 0.507 nan 8.310 nan 0.000 0.503 12 I N 1.124 121.752 120.570 0.097 0.000 2.264 12 I HA -0.164 4.005 4.170 -0.001 0.000 0.248 12 I C 2.583 178.737 176.117 0.062 0.000 1.111 12 I CA 1.457 62.796 61.300 0.066 0.000 1.382 12 I CB -0.370 37.657 38.000 0.045 0.000 1.060 12 I HN 0.788 nan 8.210 nan 0.000 0.418 13 E N 0.562 120.804 120.200 0.071 0.000 2.153 13 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 13 E C 1.363 178.018 176.600 0.091 0.000 0.988 13 E CA 1.098 57.536 56.400 0.064 0.000 0.811 13 E CB -0.055 29.672 29.700 0.047 0.000 0.746 13 E HN 0.501 nan 8.360 nan 0.000 0.466 14 D N 0.120 120.594 120.400 0.123 0.000 2.317 14 D HA -0.057 4.583 4.640 -0.001 0.000 0.211 14 D C 1.702 178.034 176.300 0.054 0.000 0.966 14 D CA 0.459 54.542 54.000 0.140 0.000 0.876 14 D CB -0.006 40.890 40.800 0.160 0.000 0.927 14 D HN 0.144 nan 8.370 nan 0.000 0.519 15 R N 0.708 121.219 120.500 0.018 0.000 2.073 15 R HA -0.095 4.245 4.340 -0.001 0.000 0.234 15 R C -0.506 175.759 176.300 -0.059 0.000 1.134 15 R CA 1.108 57.184 56.100 -0.040 0.000 0.952 15 R CB -1.369 28.915 30.300 -0.026 0.000 0.850 15 R HN 0.239 nan 8.270 nan 0.000 0.433 16 P HA -0.190 nan 4.420 nan 0.000 0.215 16 P C 1.000 178.256 177.300 -0.075 0.000 1.153 16 P CA 1.136 64.215 63.100 -0.036 0.000 0.853 16 P CB -0.054 31.654 31.700 0.014 0.000 0.788 17 F N 0.036 119.919 119.950 -0.112 0.000 2.146 17 F HA -0.110 4.416 4.527 -0.001 0.000 0.298 17 F C 2.000 177.653 175.800 -0.246 0.000 1.096 17 F CA 1.332 59.242 58.000 -0.150 0.000 1.275 17 F CB -0.962 38.001 39.000 -0.063 0.000 1.008 17 F HN -0.271 nan 8.300 nan 0.000 0.480 18 L N -0.112 120.949 121.223 -0.270 0.000 2.083 18 L HA -0.243 4.096 4.340 -0.001 0.000 0.209 18 L C 2.167 178.767 176.870 -0.449 0.000 1.083 18 L CA 1.403 56.002 54.840 -0.401 0.000 0.752 18 L CB -0.925 40.907 42.059 -0.378 0.000 0.899 18 L HN 0.067 nan 8.230 nan 0.000 0.433 19 D N 0.444 120.627 120.400 -0.363 0.000 2.116 19 D HA -0.193 4.446 4.640 -0.001 0.000 0.193 19 D C 2.201 178.200 176.300 -0.501 0.000 0.998 19 D CA 1.337 55.129 54.000 -0.347 0.000 0.836 19 D CB -0.086 40.566 40.800 -0.246 0.000 0.951 19 D HN 0.307 nan 8.370 nan 0.000 0.449 20 K N 0.084 120.071 120.400 -0.687 0.000 2.057 20 K HA -0.038 4.281 4.320 -0.001 0.000 0.206 20 K C 2.222 177.953 176.600 -1.447 0.000 1.050 20 K CA 1.119 56.785 56.287 -1.036 0.000 0.935 20 K CB -0.313 31.503 32.500 -1.140 0.000 0.715 20 K HN 0.115 nan 8.250 nan 0.000 0.439 21 G N 1.312 109.353 108.800 -1.266 0.000 2.418 21 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.217 21 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.217 21 G C 1.457 176.067 174.900 -0.484 0.000 1.158 21 G CA 0.632 45.229 45.100 -0.838 0.000 0.771 21 G HN 0.068 nan 8.290 nan 0.000 0.545 22 M N 0.659 119.977 119.600 -0.470 0.000 2.229 22 M HA 0.023 4.502 4.480 -0.001 0.000 0.264 22 M C 2.315 178.406 176.300 -0.349 0.000 1.063 22 M CA 0.870 55.946 55.300 -0.374 0.000 1.114 22 M CB -1.038 31.363 32.600 -0.332 0.000 1.387 22 M HN 0.402 nan 8.290 nan 0.000 0.420 23 E N -0.898 119.049 120.200 -0.421 0.000 2.077 23 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 23 E C 1.970 178.407 176.600 -0.271 0.000 0.989 23 E CA 1.081 57.272 56.400 -0.348 0.000 0.800 23 E CB -0.136 29.340 29.700 -0.373 0.000 0.746 23 E HN 0.482 nan 8.360 nan 0.000 0.452 24 W N 0.836 121.900 121.300 -0.394 0.000 2.381 24 W HA -0.027 4.632 4.660 -0.002 0.000 0.301 24 W C 2.082 178.377 176.519 -0.373 0.000 1.205 24 W CA 0.344 57.354 57.345 -0.559 0.000 1.285 24 W CB -0.986 28.260 29.460 -0.358 0.000 1.133 24 W HN 0.073 nan 8.180 nan 0.000 0.521 25 I N 0.563 121.109 120.570 -0.040 0.000 2.208 25 I HA -0.353 3.816 4.170 -0.001 0.000 0.245 25 I C 2.486 178.535 176.117 -0.112 0.000 1.097 25 I CA 1.892 63.147 61.300 -0.076 0.000 1.363 25 I CB -0.578 37.330 38.000 -0.154 0.000 1.051 25 I HN -0.132 nan 8.210 nan 0.000 0.413 26 K N 1.230 121.533 120.400 -0.162 0.000 2.103 26 K HA -0.211 4.108 4.320 -0.001 0.000 0.207 26 K C 2.055 178.596 176.600 -0.098 0.000 1.048 26 K CA 1.422 57.629 56.287 -0.132 0.000 0.930 26 K CB 0.040 32.450 32.500 -0.149 0.000 0.716 26 K HN -0.066 nan 8.250 nan 0.000 0.444 27 K N 0.358 120.676 120.400 -0.137 0.000 2.063 27 K HA -0.078 4.241 4.320 -0.001 0.000 0.208 27 K C 2.060 178.635 176.600 -0.042 0.000 1.048 27 K CA 1.359 57.571 56.287 -0.125 0.000 0.928 27 K CB -0.765 31.554 32.500 -0.302 0.000 0.713 27 K HN 0.085 nan 8.250 nan 0.000 0.442 28 V N 1.378 121.276 119.914 -0.027 0.000 2.427 28 V HA -0.201 3.919 4.120 -0.001 0.000 0.248 28 V C 2.062 178.191 176.094 0.058 0.000 1.051 28 V CA 1.630 63.948 62.300 0.029 0.000 1.048 28 V CB -0.430 31.412 31.823 0.031 0.000 0.666 28 V HN 0.374 nan 8.190 nan 0.000 0.456 29 E N 0.021 120.242 120.200 0.034 0.000 2.077 29 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 29 E C 1.903 178.545 176.600 0.070 0.000 0.989 29 E CA 1.499 57.935 56.400 0.061 0.000 0.800 29 E CB -0.171 29.538 29.700 0.015 0.000 0.746 29 E HN 0.583 nan 8.360 nan 0.000 0.452 30 D N -0.286 120.134 120.400 0.035 0.000 2.183 30 D HA -0.076 4.564 4.640 -0.001 0.000 0.203 30 D C 2.016 178.354 176.300 0.062 0.000 0.969 30 D CA 1.357 55.376 54.000 0.031 0.000 0.842 30 D CB 0.002 40.804 40.800 0.004 0.000 0.957 30 D HN 0.150 nan 8.370 nan 0.000 0.484 31 S N -1.118 114.633 115.700 0.086 0.000 2.502 31 S HA -0.042 4.427 4.470 -0.001 0.000 0.215 31 S C 0.930 175.645 174.600 0.193 0.000 1.009 31 S CA -0.410 57.852 58.200 0.103 0.000 0.908 31 S CB -0.341 62.903 63.200 0.074 0.000 0.801 31 S HN 0.220 nan 8.310 nan 0.000 0.505 32 Y N 2.055 122.394 120.300 0.064 0.000 3.001 32 Y HA -0.205 4.345 4.550 -0.001 0.000 0.207 32 Y C -0.041 175.974 175.900 0.191 0.000 1.231 32 Y CA 0.174 58.348 58.100 0.125 0.000 1.024 32 Y CB -1.550 36.973 38.460 0.106 0.000 1.267 32 Y HN 0.703 nan 8.280 nan 0.000 0.501 33 A N 1.400 124.260 122.820 0.067 0.000 2.566 33 A HA 0.850 5.169 4.320 -0.001 0.000 0.292 33 A C -2.912 174.595 177.584 -0.128 0.000 1.112 33 A CA -1.625 50.406 52.037 -0.010 0.000 0.707 33 A CB 1.538 20.548 19.000 0.017 0.000 1.302 33 A HN 0.084 nan 8.150 nan 0.000 0.409 34 P HA 0.423 nan 4.420 nan 0.000 0.271 34 P C -1.136 176.068 177.300 -0.160 0.000 1.218 34 P CA 0.148 63.032 63.100 -0.361 0.000 0.780 34 P CB 0.262 31.417 31.700 -0.908 0.000 0.901 35 F N 3.439 123.263 119.950 -0.211 0.000 2.507 35 F HA 0.540 5.066 4.527 -0.002 0.000 0.325 35 F C -1.360 174.293 175.800 -0.245 0.000 1.116 35 F CA -1.261 56.617 58.000 -0.205 0.000 0.930 35 F CB 1.103 40.011 39.000 -0.152 0.000 1.146 35 F HN 0.059 nan 8.300 nan 0.000 0.447 36 L N 6.674 127.199 121.223 -1.163 0.000 2.296 36 L HA 0.518 4.858 4.340 -0.001 0.000 0.286 36 L C 0.097 176.222 176.870 -1.242 0.000 1.023 36 L CA -0.090 54.212 54.840 -0.897 0.000 0.812 36 L CB 1.229 42.914 42.059 -0.623 0.000 1.223 36 L HN 0.794 nan 8.230 nan 0.000 0.421 37 T N 3.280 117.341 114.554 -0.821 0.000 2.788 37 T HA 0.607 4.956 4.350 -0.001 0.000 0.287 37 T C -2.359 172.041 174.700 -0.501 0.000 1.007 37 T CA -1.371 60.243 62.100 -0.811 0.000 1.005 37 T CB 0.734 69.206 68.868 -0.660 0.000 1.012 37 T HN 0.495 nan 8.240 nan 0.000 0.530 38 P HA 0.302 nan 4.420 nan 0.000 0.286 38 P C -0.416 176.829 177.300 -0.092 0.000 1.293 38 P CA -0.826 62.209 63.100 -0.109 0.000 0.770 38 P CB 0.091 31.844 31.700 0.089 0.000 1.206 39 F N 0.021 119.979 119.950 0.013 0.000 2.538 39 F HA 0.173 4.700 4.527 -0.000 0.000 0.371 39 F C 1.112 176.970 175.800 0.096 0.000 1.087 39 F CA 0.535 58.556 58.000 0.035 0.000 1.250 39 F CB -0.357 38.621 39.000 -0.037 0.000 1.110 39 F HN 0.073 nan 8.300 nan 0.000 0.570 40 I N 0.609 121.381 120.570 0.336 0.000 2.934 40 I HA 0.585 4.755 4.170 -0.001 0.000 0.306 40 I C -0.836 175.455 176.117 0.290 0.000 1.110 40 I CA -1.398 60.068 61.300 0.277 0.000 1.019 40 I CB 2.127 40.271 38.000 0.239 0.000 1.227 40 I HN 0.506 nan 8.210 nan 0.000 0.434 41 N N 2.784 121.593 118.700 0.181 0.000 2.408 41 N HA 0.452 5.191 4.740 -0.001 0.000 0.260 41 N C -2.337 173.145 175.510 -0.048 0.000 1.242 41 N CA -1.923 51.153 53.050 0.042 0.000 0.959 41 N CB 0.089 38.625 38.487 0.081 0.000 1.201 41 N HN 0.337 nan 8.380 nan 0.000 0.511 42 P HA -0.148 nan 4.420 nan 0.000 0.218 42 P C 0.897 178.194 177.300 -0.004 0.000 1.148 42 P CA 1.432 64.500 63.100 -0.054 0.000 0.822 42 P CB -0.077 31.578 31.700 -0.075 0.000 0.784 43 H N -0.224 118.795 119.070 -0.085 0.000 2.357 43 H HA -0.067 4.488 4.556 -0.001 0.000 0.301 43 H C 1.968 177.228 175.328 -0.112 0.000 1.082 43 H CA 1.703 57.710 56.048 -0.068 0.000 1.342 43 H CB -0.358 29.366 29.762 -0.062 0.000 1.389 43 H HN 0.097 nan 8.280 nan 0.000 0.511 44 Q N -0.029 119.623 119.800 -0.247 0.000 2.079 44 Q HA -0.172 4.168 4.340 -0.001 0.000 0.200 44 Q C 2.283 178.148 176.000 -0.224 0.000 0.974 44 Q CA 1.476 56.917 55.803 -0.604 0.000 0.840 44 Q CB -0.030 28.128 28.738 -0.967 0.000 0.898 44 Q HN 0.644 nan 8.270 nan 0.000 0.430 45 E N 1.355 121.511 120.200 -0.073 0.000 2.085 45 E HA -0.242 4.107 4.350 -0.001 0.000 0.194 45 E C 1.660 178.272 176.600 0.021 0.000 0.994 45 E CA 1.144 57.565 56.400 0.036 0.000 0.801 45 E CB 0.137 29.855 29.700 0.030 0.000 0.743 45 E HN 0.219 nan 8.360 nan 0.000 0.453 46 K N -0.133 120.236 120.400 -0.051 0.000 2.097 46 K HA -0.136 4.183 4.320 -0.001 0.000 0.205 46 K C 2.177 178.756 176.600 -0.036 0.000 1.050 46 K CA 0.726 56.980 56.287 -0.054 0.000 0.938 46 K CB -0.057 32.398 32.500 -0.076 0.000 0.718 46 K HN 0.132 nan 8.250 nan 0.000 0.442 47 L N 1.276 122.463 121.223 -0.060 0.000 2.046 47 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 47 L C 2.120 179.092 176.870 0.171 0.000 1.077 47 L CA 1.418 56.312 54.840 0.089 0.000 0.747 47 L CB -0.770 41.335 42.059 0.077 0.000 0.896 47 L HN 0.215 nan 8.230 nan 0.000 0.432 48 L N -0.946 120.422 121.223 0.242 0.000 2.072 48 L HA -0.233 4.106 4.340 -0.001 0.000 0.205 48 L C 2.502 179.455 176.870 0.139 0.000 1.079 48 L CA 1.209 56.200 54.840 0.253 0.000 0.752 48 L CB -0.163 42.131 42.059 0.392 0.000 0.906 48 L HN 0.287 nan 8.230 nan 0.000 0.436 49 K N 0.038 120.488 120.400 0.083 0.000 2.074 49 K HA -0.217 4.103 4.320 -0.001 0.000 0.209 49 K C 1.920 178.465 176.600 -0.092 0.000 1.048 49 K CA 1.642 57.932 56.287 0.004 0.000 0.926 49 K CB -0.201 32.286 32.500 -0.021 0.000 0.713 49 K HN 0.317 nan 8.250 nan 0.000 0.444 50 I N 0.441 120.938 120.570 -0.122 0.000 2.179 50 I HA -0.287 3.883 4.170 -0.001 0.000 0.242 50 I C 2.081 178.202 176.117 0.007 0.000 1.088 50 I CA 0.788 61.957 61.300 -0.219 0.000 1.357 50 I CB -0.210 37.737 38.000 -0.087 0.000 1.051 50 I HN 0.073 nan 8.210 nan 0.000 0.409 51 L N 0.868 122.176 121.223 0.142 0.000 2.012 51 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 51 L C 2.697 179.712 176.870 0.241 0.000 1.073 51 L CA 2.212 57.191 54.840 0.232 0.000 0.748 51 L CB -1.313 40.847 42.059 0.169 0.000 0.891 51 L HN 0.236 nan 8.230 nan 0.000 0.431 52 A N -0.999 121.905 122.820 0.140 0.000 1.883 52 A HA -0.284 4.036 4.320 -0.001 0.000 0.217 52 A C 2.396 180.018 177.584 0.064 0.000 1.186 52 A CA 2.070 54.170 52.037 0.105 0.000 0.624 52 A CB -0.519 18.510 19.000 0.049 0.000 0.822 52 A HN 0.396 nan 8.150 nan 0.000 0.444 53 K N -1.152 119.252 120.400 0.006 0.000 2.063 53 K HA -0.129 4.191 4.320 -0.001 0.000 0.208 53 K C 2.151 178.738 176.600 -0.021 0.000 1.048 53 K CA 1.843 58.124 56.287 -0.009 0.000 0.928 53 K CB -0.417 32.057 32.500 -0.043 0.000 0.713 53 K HN 0.513 nan 8.250 nan 0.000 0.442 54 T N 0.060 114.574 114.554 -0.067 0.000 2.759 54 T HA -0.158 4.191 4.350 -0.001 0.000 0.269 54 T C 0.973 175.389 174.700 -0.474 0.000 1.042 54 T CA 1.342 63.282 62.100 -0.267 0.000 1.140 54 T CB -0.209 68.452 68.868 -0.345 0.000 0.864 54 T HN 0.216 nan 8.240 nan 0.000 0.455 55 Y N 1.031 121.348 120.300 0.029 0.000 2.495 55 Y HA 0.412 4.961 4.550 -0.001 0.000 0.293 55 Y C 1.518 177.429 175.900 0.018 0.000 1.186 55 Y CA -1.202 56.910 58.100 0.021 0.000 1.266 55 Y CB -0.243 38.224 38.460 0.012 0.000 1.101 55 Y HN 0.091 nan 8.280 nan 0.000 0.517 56 G N 1.581 110.423 108.800 0.069 0.000 2.439 56 G HA2 0.356 4.315 3.960 -0.001 0.000 0.298 56 G HA3 0.356 4.315 3.960 -0.001 0.000 0.298 56 G C -0.362 174.560 174.900 0.038 0.000 1.044 56 G CA -0.311 44.813 45.100 0.041 0.000 1.168 56 G HN 0.209 nan 8.290 nan 0.000 0.433 57 L N 2.005 123.244 121.223 0.027 0.000 2.322 57 L HA 0.560 4.899 4.340 -0.001 0.000 0.279 57 L C 0.984 177.763 176.870 -0.152 0.000 1.036 57 L CA -0.930 53.881 54.840 -0.049 0.000 0.807 57 L CB 1.745 43.788 42.059 -0.026 0.000 1.226 57 L HN 0.560 nan 8.230 nan 0.000 0.433 58 A N 2.184 124.810 122.820 -0.323 0.000 2.445 58 A HA 0.318 4.637 4.320 -0.001 0.000 0.242 58 A C -0.456 176.697 177.584 -0.719 0.000 1.075 58 A CA -0.163 51.559 52.037 -0.524 0.000 0.777 58 A CB 0.504 19.097 19.000 -0.678 0.000 1.013 58 A HN 0.785 nan 8.150 nan 0.000 0.493 59 C N 2.165 121.255 119.300 -0.351 0.000 2.551 59 C HA 0.761 5.221 4.460 -0.001 0.000 0.332 59 C C -0.162 174.945 174.990 0.194 0.000 1.139 59 C CA 0.059 59.039 59.018 -0.063 0.000 1.328 59 C CB 0.452 28.198 27.740 0.011 0.000 1.903 59 C HN 1.250 nan 8.230 nan 0.000 0.459 60 S N 3.712 119.669 115.700 0.429 0.000 2.521 60 S HA 0.752 5.221 4.470 -0.001 0.000 0.295 60 S C -0.652 174.264 174.600 0.527 0.000 1.098 60 S CA -0.436 58.066 58.200 0.504 0.000 0.999 60 S CB 1.753 65.342 63.200 0.648 0.000 1.034 60 S HN 1.080 nan 8.310 nan 0.000 0.483 61 S N 1.309 117.243 115.700 0.390 0.000 2.525 61 S HA 0.434 4.903 4.470 -0.001 0.000 0.290 61 S C 1.318 175.859 174.600 -0.097 0.000 1.152 61 S CA -0.125 58.184 58.200 0.183 0.000 1.072 61 S CB 1.040 64.303 63.200 0.104 0.000 1.027 61 S HN 1.113 nan 8.310 nan 0.000 0.500 62 S N 3.524 118.799 115.700 -0.708 0.000 2.442 62 S HA -0.032 4.437 4.470 -0.001 0.000 0.236 62 S C 1.862 176.327 174.600 -0.226 0.000 1.007 62 S CA 1.058 58.623 58.200 -1.059 0.000 0.965 62 S CB -0.971 61.628 63.200 -1.001 0.000 0.773 62 S HN 0.950 nan 8.310 nan 0.000 0.504 63 G N 1.154 109.896 108.800 -0.096 0.000 2.559 63 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.216 63 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.216 63 G C 1.151 176.057 174.900 0.010 0.000 1.126 63 G CA 0.301 45.391 45.100 -0.017 0.000 0.778 63 G HN 0.681 nan 8.290 nan 0.000 0.543 64 E N -0.962 119.279 120.200 0.068 0.000 2.489 64 E HA 0.181 4.530 4.350 -0.001 0.000 0.193 64 E C 0.768 177.271 176.600 -0.161 0.000 1.057 64 E CA -0.064 56.331 56.400 -0.009 0.000 0.866 64 E CB 0.138 29.852 29.700 0.022 0.000 0.916 64 E HN 0.540 nan 8.360 nan 0.000 0.500 65 F N -0.764 119.116 119.950 -0.118 0.000 2.531 65 F HA 0.153 4.679 4.527 -0.001 0.000 0.273 65 F C 0.543 176.161 175.800 -0.303 0.000 0.960 65 F CA -0.081 57.813 58.000 -0.176 0.000 1.207 65 F CB 0.900 39.830 39.000 -0.116 0.000 1.012 65 F HN -0.289 nan 8.300 nan 0.000 0.738 66 V N 0.868 120.722 119.914 -0.100 0.000 2.483 66 V HA 0.340 4.459 4.120 -0.001 0.000 0.297 66 V C -0.415 175.655 176.094 -0.040 0.000 1.027 66 V CA -1.279 60.933 62.300 -0.147 0.000 0.855 66 V CB 1.342 32.979 31.823 -0.310 0.000 0.995 66 V HN 0.078 nan 8.190 nan 0.000 0.424 67 S N 3.924 119.614 115.700 -0.017 0.000 2.533 67 S HA 0.569 5.038 4.470 -0.001 0.000 0.282 67 S C 0.268 174.883 174.600 0.026 0.000 1.304 67 S CA -0.300 57.899 58.200 -0.002 0.000 1.063 67 S CB 0.692 63.888 63.200 -0.007 0.000 0.881 67 S HN 1.117 nan 8.310 nan 0.000 0.493 68 S N 1.470 117.181 115.700 0.018 0.000 2.587 68 S HA 0.446 4.915 4.470 -0.001 0.000 0.269 68 S C -0.034 174.555 174.600 -0.018 0.000 1.154 68 S CA -0.906 57.314 58.200 0.035 0.000 0.824 68 S CB 1.023 64.284 63.200 0.102 0.000 1.118 68 S HN 0.393 nan 8.310 nan 0.000 0.462 69 E N 0.376 120.538 120.200 -0.064 0.000 2.024 69 E HA 0.175 4.524 4.350 -0.001 0.000 0.190 69 E C -0.251 176.159 176.600 -0.317 0.000 0.974 69 E CA 1.181 57.441 56.400 -0.233 0.000 0.810 69 E CB -0.459 29.023 29.700 -0.362 0.000 0.775 69 E HN 0.707 nan 8.360 nan 0.000 0.453 70 Y N 0.814 121.138 120.300 0.041 0.000 2.425 70 Y HA 0.206 4.755 4.550 -0.002 0.000 0.331 70 Y C 0.694 176.732 175.900 0.231 0.000 1.157 70 Y CA -0.584 57.581 58.100 0.109 0.000 1.372 70 Y CB 0.608 39.084 38.460 0.027 0.000 1.253 70 Y HN -0.204 nan 8.280 nan 0.000 0.536 71 V N 0.981 121.116 119.914 0.369 0.000 3.130 71 V HA 0.749 4.868 4.120 -0.001 0.000 0.310 71 V C -0.778 175.328 176.094 0.020 0.000 1.158 71 V CA -1.667 60.741 62.300 0.180 0.000 1.029 71 V CB 2.401 34.250 31.823 0.043 0.000 1.057 71 V HN 0.722 nan 8.190 nan 0.000 0.436 72 R N 1.006 121.365 120.500 -0.236 0.000 2.732 72 R HA 0.890 5.229 4.340 -0.001 0.000 0.278 72 R C -1.429 174.859 176.300 -0.019 0.000 0.976 72 R CA -0.795 55.148 56.100 -0.262 0.000 0.963 72 R CB 2.330 32.346 30.300 -0.473 0.000 1.150 72 R HN 0.641 nan 8.270 nan 0.000 0.478 73 V N 3.278 123.212 119.914 0.034 0.000 2.680 73 V HA 0.433 4.552 4.120 -0.001 0.000 0.309 73 V C -0.486 175.668 176.094 0.098 0.000 1.052 73 V CA -0.849 61.553 62.300 0.170 0.000 0.908 73 V CB 2.111 34.026 31.823 0.153 0.000 1.001 73 V HN 0.516 nan 8.190 nan 0.000 0.431 74 L N 4.982 126.320 121.223 0.191 0.000 2.313 74 L HA 0.588 4.927 4.340 -0.001 0.000 0.283 74 L C -0.845 176.163 176.870 0.230 0.000 1.013 74 L CA -0.344 54.526 54.840 0.049 0.000 0.816 74 L CB 1.586 43.547 42.059 -0.163 0.000 1.236 74 L HN 0.413 nan 8.230 nan 0.000 0.419 75 L N 4.757 126.071 121.223 0.153 0.000 2.317 75 L HA 0.595 4.934 4.340 -0.001 0.000 0.281 75 L C -1.108 175.807 176.870 0.075 0.000 1.024 75 L CA -0.742 54.144 54.840 0.077 0.000 0.810 75 L CB 1.267 43.400 42.059 0.123 0.000 1.240 75 L HN 0.483 nan 8.230 nan 0.000 0.427 76 Y N 1.798 122.047 120.300 -0.086 0.000 2.604 76 Y HA 0.647 5.196 4.550 -0.002 0.000 0.331 76 Y C -3.105 172.682 175.900 -0.189 0.000 1.158 76 Y CA -2.921 55.052 58.100 -0.212 0.000 1.056 76 Y CB 0.516 38.793 38.460 -0.306 0.000 1.330 76 Y HN 0.287 nan 8.280 nan 0.000 0.457 77 P HA 0.172 nan 4.420 nan 0.000 0.274 77 P C -0.032 177.196 177.300 -0.120 0.000 1.256 77 P CA -0.036 62.941 63.100 -0.205 0.000 0.795 77 P CB 0.965 32.353 31.700 -0.520 0.000 1.038 78 D N -0.482 119.934 120.400 0.027 0.000 2.224 78 D HA -0.133 4.506 4.640 -0.001 0.000 0.205 78 D C 1.756 178.129 176.300 0.123 0.000 0.965 78 D CA 1.359 55.423 54.000 0.106 0.000 0.852 78 D CB -0.668 40.213 40.800 0.135 0.000 0.947 78 D HN 0.557 nan 8.370 nan 0.000 0.494 79 Y N -0.122 120.250 120.300 0.119 0.000 2.315 79 Y HA -0.095 4.454 4.550 -0.001 0.000 0.288 79 Y C 0.688 176.666 175.900 0.130 0.000 1.154 79 Y CA 0.074 58.242 58.100 0.112 0.000 1.229 79 Y CB -0.861 37.661 38.460 0.103 0.000 0.980 79 Y HN -0.167 nan 8.280 nan 0.000 0.540 80 F N 2.693 122.278 119.950 -0.608 0.000 2.420 80 F HA 0.378 4.904 4.527 -0.001 0.000 0.352 80 F C 0.777 176.377 175.800 -0.334 0.000 1.108 80 F CA -0.492 57.186 58.000 -0.536 0.000 1.162 80 F CB 0.832 39.357 39.000 -0.791 0.000 1.118 80 F HN 0.325 nan 8.300 nan 0.000 0.510 81 Q N 1.080 120.508 119.800 -0.619 0.000 3.559 81 Q HA -0.100 4.239 4.340 -0.001 0.000 0.187 81 Q C -2.300 173.037 176.000 -1.105 0.000 0.635 81 Q CA 0.070 55.280 55.803 -0.989 0.000 1.165 81 Q CB -1.582 26.363 28.738 -1.320 0.000 0.752 81 Q HN 0.433 nan 8.270 nan 0.000 1.152 82 P HA 0.140 nan 4.420 nan 0.000 0.276 82 P C -0.565 176.540 177.300 -0.325 0.000 1.230 82 P CA 0.529 63.214 63.100 -0.692 0.000 0.776 82 P CB 0.724 32.139 31.700 -0.475 0.000 0.888 83 E N 0.716 120.723 120.200 -0.321 0.000 2.320 83 E HA 0.206 4.555 4.350 -0.001 0.000 0.264 83 E C 0.055 176.523 176.600 -0.220 0.000 0.923 83 E CA -0.726 55.599 56.400 -0.124 0.000 0.796 83 E CB 1.126 30.770 29.700 -0.093 0.000 1.262 83 E HN 0.273 nan 8.360 nan 0.000 0.428 84 F N 2.045 121.856 119.950 -0.232 0.000 2.202 84 F HA -0.227 4.299 4.527 -0.002 0.000 0.301 84 F C 2.291 178.024 175.800 -0.111 0.000 1.082 84 F CA 2.128 59.968 58.000 -0.266 0.000 1.313 84 F CB -0.202 38.722 39.000 -0.126 0.000 1.024 84 F HN 0.450 nan 8.300 nan 0.000 0.495 85 S N -0.689 114.911 115.700 -0.166 0.000 2.419 85 S HA -0.220 4.249 4.470 -0.001 0.000 0.235 85 S C 1.677 176.093 174.600 -0.308 0.000 1.019 85 S CA 1.424 59.493 58.200 -0.218 0.000 0.982 85 S CB -0.765 62.391 63.200 -0.073 0.000 0.789 85 S HN 0.455 nan 8.310 nan 0.000 0.490 86 D N 0.860 121.031 120.400 -0.381 0.000 2.310 86 D HA 0.012 4.651 4.640 -0.001 0.000 0.212 86 D C 0.936 176.876 176.300 -0.600 0.000 0.965 86 D CA 0.725 54.467 54.000 -0.429 0.000 0.879 86 D CB -0.345 40.208 40.800 -0.412 0.000 0.921 86 D HN 0.533 nan 8.370 nan 0.000 0.510 87 F N 0.720 120.361 119.950 -0.514 0.000 2.780 87 F HA 0.067 4.594 4.527 -0.001 0.000 0.299 87 F C 0.796 176.321 175.800 -0.459 0.000 1.146 87 F CA 0.180 57.861 58.000 -0.531 0.000 1.428 87 F CB -0.238 38.357 39.000 -0.674 0.000 1.115 87 F HN -0.188 nan 8.300 nan 0.000 0.583 88 E N 0.744 120.787 120.200 -0.263 0.000 2.297 88 E HA -0.236 4.113 4.350 -0.001 0.000 0.228 88 E C -0.458 176.092 176.600 -0.083 0.000 1.213 88 E CA 0.145 56.448 56.400 -0.162 0.000 0.712 88 E CB -1.796 27.817 29.700 -0.145 0.000 1.202 88 E HN 0.387 nan 8.360 nan 0.000 0.376 89 I N 0.479 120.985 120.570 -0.108 0.000 2.404 89 I HA 0.260 4.429 4.170 -0.001 0.000 0.293 89 I C 0.300 176.594 176.117 0.295 0.000 0.992 89 I CA -0.508 60.863 61.300 0.117 0.000 1.149 89 I CB 1.933 39.997 38.000 0.107 0.000 1.315 89 I HN -0.030 nan 8.210 nan 0.000 0.446 90 S N 5.896 121.779 115.700 0.306 0.000 2.501 90 S HA 0.614 5.083 4.470 -0.001 0.000 0.301 90 S C -0.916 173.760 174.600 0.127 0.000 1.096 90 S CA -0.585 57.752 58.200 0.228 0.000 1.063 90 S CB 1.270 64.531 63.200 0.100 0.000 1.042 90 S HN 0.421 nan 8.310 nan 0.000 0.494 91 L N 4.750 125.865 121.223 -0.180 0.000 2.275 91 L HA 0.564 4.903 4.340 -0.001 0.000 0.288 91 L C -0.798 175.942 176.870 -0.216 0.000 1.046 91 L CA 0.207 54.806 54.840 -0.402 0.000 0.805 91 L CB 1.292 42.775 42.059 -0.959 0.000 1.193 91 L HN 0.585 nan 8.230 nan 0.000 0.426 92 Q N 3.574 123.278 119.800 -0.161 0.000 2.333 92 Q HA 0.294 4.633 4.340 -0.001 0.000 0.268 92 Q C -0.944 175.001 176.000 -0.091 0.000 1.007 92 Q CA -0.589 55.149 55.803 -0.109 0.000 0.810 92 Q CB 1.959 30.637 28.738 -0.100 0.000 1.264 92 Q HN 0.607 nan 8.270 nan 0.000 0.452 93 E N 2.359 122.519 120.200 -0.067 0.000 2.316 93 E HA 0.183 4.532 4.350 -0.001 0.000 0.275 93 E C -0.646 175.946 176.600 -0.014 0.000 1.029 93 E CA -0.070 56.305 56.400 -0.042 0.000 0.871 93 E CB 0.549 30.230 29.700 -0.031 0.000 1.022 93 E HN 0.465 nan 8.360 nan 0.000 0.418 94 I N 5.693 126.261 120.570 -0.004 0.000 2.276 94 I HA 0.119 4.288 4.170 -0.001 0.000 0.290 94 I C -0.692 175.448 176.117 0.038 0.000 1.109 94 I CA -0.741 60.572 61.300 0.021 0.000 1.229 94 I CB 0.649 38.662 38.000 0.023 0.000 1.452 94 I HN 0.281 nan 8.210 nan 0.000 0.497 95 V N 7.007 126.954 119.914 0.056 0.000 2.439 95 V HA 0.002 4.121 4.120 -0.001 0.000 0.271 95 V C -0.101 176.106 176.094 0.189 0.000 1.040 95 V CA 0.033 62.387 62.300 0.091 0.000 1.002 95 V CB -0.613 31.257 31.823 0.078 0.000 1.000 95 V HN 0.710 nan 8.190 nan 0.000 0.477 96 Y N 3.041 123.345 120.300 0.008 0.000 3.236 96 Y HA -0.170 4.378 4.550 -0.003 0.000 0.190 96 Y C 0.697 176.608 175.900 0.018 0.000 1.846 96 Y CA 0.997 59.103 58.100 0.011 0.000 1.379 96 Y CB -1.312 37.153 38.460 0.008 0.000 1.591 96 Y HN 1.125 nan 8.280 nan 0.000 0.464 97 S N -0.672 114.965 115.700 -0.105 0.000 3.678 97 S HA -0.280 4.190 4.470 -0.001 0.000 0.657 97 S C 0.926 175.534 174.600 0.014 0.000 2.117 97 S CA 1.247 59.395 58.200 -0.086 0.000 2.262 97 S CB -0.371 62.726 63.200 -0.172 0.000 0.326 97 S HN 0.759 nan 8.310 nan 0.000 1.652 98 N N 1.224 119.949 118.700 0.043 0.000 2.531 98 N HA 0.278 5.017 4.740 -0.001 0.000 0.223 98 N C 1.352 176.905 175.510 0.072 0.000 1.023 98 N CA 0.884 53.981 53.050 0.079 0.000 1.124 98 N CB -0.461 38.102 38.487 0.128 0.000 1.427 98 N HN 0.584 nan 8.380 nan 0.000 0.558 99 K N -0.474 120.004 120.400 0.129 0.000 2.211 99 K HA 0.174 4.494 4.320 -0.001 0.000 0.201 99 K C -0.181 176.629 176.600 0.351 0.000 1.052 99 K CA 0.268 56.684 56.287 0.215 0.000 0.973 99 K CB 0.029 32.679 32.500 0.249 0.000 0.766 99 K HN 0.022 nan 8.250 nan 0.000 0.466 100 F N 2.276 122.256 119.950 0.050 0.000 2.418 100 F HA 0.034 4.561 4.527 0.000 0.000 0.341 100 F C 1.839 177.721 175.800 0.138 0.000 1.120 100 F CA -1.432 56.627 58.000 0.098 0.000 1.232 100 F CB 0.884 39.951 39.000 0.112 0.000 1.175 100 F HN 0.068 nan 8.300 nan 0.000 0.569 101 E N 1.899 122.288 120.200 0.316 0.000 2.085 101 E HA -0.259 4.091 4.350 -0.001 0.000 0.194 101 E C 1.433 178.214 176.600 0.301 0.000 0.994 101 E CA 1.913 58.451 56.400 0.230 0.000 0.801 101 E CB -0.389 29.379 29.700 0.113 0.000 0.743 101 E HN 0.604 nan 8.360 nan 0.000 0.453 102 Y N 0.603 121.046 120.300 0.237 0.000 2.181 102 Y HA -0.101 4.449 4.550 0.000 0.000 0.288 102 Y C 2.206 178.237 175.900 0.220 0.000 1.146 102 Y CA 1.162 59.414 58.100 0.253 0.000 1.164 102 Y CB -0.341 38.286 38.460 0.278 0.000 0.982 102 Y HN 0.102 nan 8.280 nan 0.000 0.515 103 L N -1.239 120.217 121.223 0.389 0.000 2.072 103 L HA -0.190 4.149 4.340 -0.001 0.000 0.205 103 L C 2.242 179.198 176.870 0.143 0.000 1.079 103 L CA 1.641 56.588 54.840 0.178 0.000 0.752 103 L CB -0.824 41.265 42.059 0.050 0.000 0.906 103 L HN 0.222 nan 8.230 nan 0.000 0.436 104 T N -2.074 112.582 114.554 0.170 0.000 2.674 104 T HA -0.266 4.083 4.350 -0.001 0.000 0.265 104 T C 1.797 176.574 174.700 0.129 0.000 1.039 104 T CA 1.349 63.518 62.100 0.116 0.000 1.150 104 T CB -0.420 68.512 68.868 0.106 0.000 0.864 104 T HN 0.436 nan 8.240 nan 0.000 0.427 105 H N 0.621 119.722 119.070 0.051 0.000 2.321 105 H HA -0.167 4.389 4.556 -0.001 0.000 0.295 105 H C 2.415 177.770 175.328 0.044 0.000 1.102 105 H CA 1.290 57.370 56.048 0.052 0.000 1.266 105 H CB -0.118 29.679 29.762 0.059 0.000 1.363 105 H HN 0.374 nan 8.280 nan 0.000 0.492 106 A N 1.134 123.990 122.820 0.061 0.000 1.908 106 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 106 A C 2.301 179.859 177.584 -0.044 0.000 1.181 106 A CA 1.563 53.579 52.037 -0.035 0.000 0.627 106 A CB -0.202 18.816 19.000 0.031 0.000 0.818 106 A HN 0.281 nan 8.150 nan 0.000 0.445 107 K N 0.002 120.393 120.400 -0.015 0.000 2.057 107 K HA 0.012 4.332 4.320 -0.001 0.000 0.206 107 K C 1.800 178.357 176.600 -0.072 0.000 1.050 107 K CA 1.225 57.491 56.287 -0.035 0.000 0.935 107 K CB -0.746 31.744 32.500 -0.017 0.000 0.715 107 K HN 0.625 nan 8.250 nan 0.000 0.439 108 I N 0.972 121.489 120.570 -0.088 0.000 2.179 108 I HA -0.274 3.896 4.170 -0.001 0.000 0.242 108 I C 1.980 178.020 176.117 -0.129 0.000 1.088 108 I CA 1.178 62.376 61.300 -0.170 0.000 1.357 108 I CB -0.335 37.475 38.000 -0.316 0.000 1.051 108 I HN -0.001 nan 8.210 nan 0.000 0.409 109 L N 0.205 121.377 121.223 -0.085 0.000 2.376 109 L HA 0.180 4.519 4.340 -0.001 0.000 0.219 109 L C 0.840 177.671 176.870 -0.064 0.000 1.133 109 L CA 0.413 55.220 54.840 -0.054 0.000 0.816 109 L CB -0.680 41.314 42.059 -0.109 0.000 0.933 109 L HN 0.374 nan 8.230 nan 0.000 0.449 110 G N -0.279 108.477 108.800 -0.073 0.000 2.542 110 G HA2 0.287 4.246 3.960 -0.001 0.000 0.391 110 G HA3 0.287 4.246 3.960 -0.001 0.000 0.391 110 G C -0.237 174.633 174.900 -0.050 0.000 1.551 110 G CA -0.704 44.360 45.100 -0.060 0.000 0.946 110 G HN 0.267 nan 8.290 nan 0.000 0.662 111 T N -3.039 111.489 114.554 -0.044 0.000 0.541 111 T HA 0.016 4.366 4.350 -0.001 0.000 0.774 111 T C 0.358 175.033 174.700 -0.041 0.000 0.992 111 T CA 0.063 62.137 62.100 -0.044 0.000 4.077 111 T CB -0.948 67.887 68.868 -0.055 0.000 2.303 111 T HN 1.933 nan 8.240 nan 0.000 0.398 112 V N 4.952 124.845 119.914 -0.035 0.000 2.555 112 V HA 0.594 4.714 4.120 -0.001 0.000 0.286 112 V C 1.306 177.382 176.094 -0.030 0.000 1.044 112 V CA 0.440 62.719 62.300 -0.034 0.000 1.026 112 V CB 0.160 31.966 31.823 -0.028 0.000 0.981 112 V HN 1.646 nan 8.190 nan 0.000 0.480 113 I N 1.535 122.086 120.570 -0.032 0.000 5.290 113 I HA 0.036 4.205 4.170 -0.001 0.000 0.237 113 I C -0.822 175.279 176.117 -0.027 0.000 1.805 113 I CA -0.255 61.029 61.300 -0.027 0.000 1.363 113 I CB -0.956 37.031 38.000 -0.023 0.000 3.276 113 I HN 0.703 nan 8.210 nan 0.000 0.326 114 N N 4.627 123.309 118.700 -0.030 0.000 2.444 114 N HA 0.415 5.154 4.740 -0.001 0.000 0.262 114 N C 0.209 175.690 175.510 -0.048 0.000 0.974 114 N CA 0.159 53.190 53.050 -0.032 0.000 0.933 114 N CB 1.053 39.525 38.487 -0.025 0.000 1.137 114 N HN 0.598 nan 8.380 nan 0.000 0.498 115 Q N 1.958 121.730 119.800 -0.047 0.000 0.776 115 Q HA -0.237 4.103 4.340 -0.001 0.000 0.434 115 Q C -0.612 175.337 176.000 -0.085 0.000 1.059 115 Q CA 0.602 56.369 55.803 -0.059 0.000 0.342 115 Q CB -0.353 28.349 28.738 -0.060 0.000 5.464 115 Q HN 0.699 nan 8.270 nan 0.000 0.413 116 L N -1.887 119.275 121.223 -0.101 0.000 1.412 116 L HA -0.039 4.301 4.340 -0.001 0.000 0.687 116 L C 0.073 176.872 176.870 -0.119 0.000 1.227 116 L CA 0.088 54.837 54.840 -0.150 0.000 1.414 116 L CB -1.387 40.552 42.059 -0.201 0.000 2.270 116 L HN 0.958 nan 8.230 nan 0.000 1.012 117 G N 2.785 111.527 108.800 -0.096 0.000 3.506 117 G HA2 0.567 4.526 3.960 -0.001 0.000 0.268 117 G HA3 0.567 4.526 3.960 -0.001 0.000 0.268 117 G C 0.047 174.901 174.900 -0.076 0.000 0.959 117 G CA -0.137 44.921 45.100 -0.069 0.000 1.823 117 G HN 0.388 nan 8.290 nan 0.000 0.615 118 I N 1.421 121.937 120.570 -0.091 0.000 2.315 118 I HA 0.158 4.327 4.170 -0.001 0.000 0.291 118 I C 0.310 176.481 176.117 0.090 0.000 1.006 118 I CA -0.693 60.565 61.300 -0.071 0.000 1.265 118 I CB 1.265 39.141 38.000 -0.206 0.000 1.387 118 I HN 0.421 nan 8.210 nan 0.000 0.475 119 E N 6.119 126.348 120.200 0.047 0.000 2.442 119 E HA 0.049 4.399 4.350 -0.001 0.000 0.262 119 E C 0.554 177.194 176.600 0.066 0.000 1.004 119 E CA -0.342 56.085 56.400 0.045 0.000 0.928 119 E CB 0.722 30.417 29.700 -0.008 0.000 0.937 119 E HN 0.503 nan 8.360 nan 0.000 0.446 120 R N 1.768 122.223 120.500 -0.076 0.000 2.127 120 R HA -0.155 4.184 4.340 -0.001 0.000 0.238 120 R C 1.633 177.622 176.300 -0.520 0.000 1.134 120 R CA 1.200 57.025 56.100 -0.459 0.000 0.975 120 R CB -0.050 30.058 30.300 -0.321 0.000 0.865 120 R HN 0.422 nan 8.270 nan 0.000 0.447 121 K N 0.546 120.846 120.400 -0.167 0.000 2.442 121 K HA -0.062 4.258 4.320 -0.001 0.000 0.198 121 K C 1.560 178.231 176.600 0.119 0.000 1.042 121 K CA 0.725 57.009 56.287 -0.006 0.000 0.958 121 K CB 0.132 32.683 32.500 0.085 0.000 0.766 121 K HN 0.275 nan 8.250 nan 0.000 0.474 122 L N 0.312 121.577 121.223 0.070 0.000 2.592 122 L HA 0.127 4.466 4.340 -0.001 0.000 0.227 122 L C 0.268 177.385 176.870 0.412 0.000 1.127 122 L CA -0.187 54.788 54.840 0.226 0.000 0.884 122 L CB -0.035 42.031 42.059 0.011 0.000 1.065 122 L HN -0.004 nan 8.230 nan 0.000 0.457 123 F N -3.182 116.724 119.950 -0.073 0.000 2.662 123 F HA 0.815 5.341 4.527 -0.002 0.000 0.312 123 F C 0.272 175.288 175.800 -1.305 0.000 1.113 123 F CA -1.039 56.592 58.000 -0.615 0.000 0.951 123 F CB 0.519 39.343 39.000 -0.293 0.000 1.344 123 F HN -0.200 nan 8.300 nan 0.000 0.462 124 G N -0.284 107.664 108.800 -1.419 0.000 3.434 124 G HA2 0.321 4.280 3.960 -0.001 0.000 0.197 124 G HA3 0.321 4.280 3.960 -0.001 0.000 0.197 124 G C -1.160 173.585 174.900 -0.258 0.000 1.559 124 G CA -0.514 43.974 45.100 -1.020 0.000 0.852 124 G HN 0.600 nan 8.290 nan 0.000 0.682 125 D N 0.444 120.854 120.400 0.016 0.000 2.382 125 D HA 0.367 5.006 4.640 -0.001 0.000 0.245 125 D C -0.184 176.154 176.300 0.063 0.000 1.120 125 D CA 0.396 54.467 54.000 0.118 0.000 0.890 125 D CB 1.660 42.535 40.800 0.127 0.000 1.201 125 D HN 0.063 nan 8.370 nan 0.000 0.433 126 I N 2.284 122.886 120.570 0.054 0.000 2.354 126 I HA 0.266 4.435 4.170 -0.001 0.000 0.292 126 I C -0.374 175.758 176.117 0.025 0.000 0.989 126 I CA -0.589 60.728 61.300 0.030 0.000 1.188 126 I CB 0.986 39.002 38.000 0.026 0.000 1.342 126 I HN 0.021 nan 8.210 nan 0.000 0.457 127 L N 7.321 128.556 121.223 0.020 0.000 2.362 127 L HA 0.831 5.170 4.340 -0.001 0.000 0.275 127 L C -1.007 175.872 176.870 0.015 0.000 0.998 127 L CA -0.823 54.028 54.840 0.018 0.000 0.820 127 L CB 1.942 44.010 42.059 0.016 0.000 1.270 127 L HN 0.276 nan 8.230 nan 0.000 0.415 128 V N 1.330 121.253 119.914 0.015 0.000 3.036 128 V HA 0.198 4.318 4.120 -0.001 0.000 0.288 128 V C -1.236 174.860 176.094 0.004 0.000 1.407 128 V CA -0.542 61.766 62.300 0.014 0.000 0.983 128 V CB 2.240 34.084 31.823 0.034 0.000 1.128 128 V HN 0.769 nan 8.190 nan 0.000 0.439 129 D N 0.727 121.124 120.400 -0.006 0.000 2.525 129 D HA 0.301 4.940 4.640 -0.001 0.000 0.231 129 D C 0.644 176.929 176.300 -0.026 0.000 1.216 129 D CA 0.123 54.112 54.000 -0.017 0.000 0.813 129 D CB 1.378 42.169 40.800 -0.015 0.000 1.108 129 D HN 0.721 nan 8.370 nan 0.000 0.524 130 E N -0.460 119.729 120.200 -0.018 0.000 3.470 130 E HA 0.186 4.535 4.350 -0.001 0.000 0.220 130 E C 0.312 176.902 176.600 -0.017 0.000 1.260 130 E CA 0.184 56.572 56.400 -0.019 0.000 1.240 130 E CB 0.825 30.513 29.700 -0.019 0.000 2.780 130 E HN 0.069 nan 8.360 nan 0.000 0.573 131 E N -1.251 118.937 120.200 -0.020 0.000 1.249 131 E HA 0.130 4.480 4.350 -0.001 0.000 0.209 131 E C 0.067 176.631 176.600 -0.060 0.000 1.023 131 E CA -0.185 56.189 56.400 -0.043 0.000 0.992 131 E CB -0.200 29.465 29.700 -0.057 0.000 4.746 131 E HN -0.108 nan 8.360 nan 0.000 0.661 132 R N 1.167 121.642 120.500 -0.042 0.000 2.500 132 R HA 0.845 5.184 4.340 -0.001 0.000 0.275 132 R C -0.738 175.552 176.300 -0.017 0.000 1.051 132 R CA 0.414 56.493 56.100 -0.035 0.000 1.088 132 R CB 1.624 31.907 30.300 -0.029 0.000 1.063 132 R HN 0.313 nan 8.270 nan 0.000 0.511 133 A N 1.945 124.758 122.820 -0.013 0.000 2.549 133 A HA 0.515 4.835 4.320 -0.001 0.000 0.297 133 A C -1.467 176.110 177.584 -0.012 0.000 1.061 133 A CA -0.740 51.297 52.037 -0.001 0.000 0.690 133 A CB 1.842 20.852 19.000 0.017 0.000 1.287 133 A HN 0.639 nan 8.150 nan 0.000 0.402 134 Q N 0.044 119.834 119.800 -0.017 0.000 2.456 134 Q HA 0.733 5.072 4.340 -0.001 0.000 0.284 134 Q C -1.491 174.484 176.000 -0.041 0.000 1.061 134 Q CA -0.574 55.205 55.803 -0.040 0.000 0.799 134 Q CB 3.173 31.876 28.738 -0.058 0.000 1.445 134 Q HN 0.755 nan 8.270 nan 0.000 0.411 135 I N 1.000 121.524 120.570 -0.076 0.000 2.619 135 I HA 0.425 4.594 4.170 -0.001 0.000 0.292 135 I C -1.465 174.584 176.117 -0.114 0.000 1.100 135 I CA -0.936 60.306 61.300 -0.096 0.000 1.043 135 I CB 1.758 39.663 38.000 -0.157 0.000 1.239 135 I HN 0.632 nan 8.210 nan 0.000 0.420 136 M N 8.612 128.182 119.600 -0.050 0.000 2.108 136 M HA 0.453 4.932 4.480 -0.001 0.000 0.354 136 M C -0.564 175.697 176.300 -0.066 0.000 1.229 136 M CA -0.462 54.869 55.300 0.052 0.000 1.081 136 M CB 0.860 33.582 32.600 0.205 0.000 1.606 136 M HN 0.424 nan 8.290 nan 0.000 0.467 137 I N 0.002 120.572 120.570 0.000 0.000 2.846 137 I HA 0.578 4.748 4.170 -0.001 0.000 0.307 137 I C -0.281 176.030 176.117 0.323 0.000 1.053 137 I CA -1.100 60.185 61.300 -0.026 0.000 1.050 137 I CB 1.806 39.499 38.000 -0.513 0.000 1.239 137 I HN 0.498 nan 8.210 nan 0.000 0.439 138 N N 3.440 122.431 118.700 0.485 0.000 2.431 138 N HA 0.069 4.808 4.740 -0.001 0.000 0.265 138 N C 0.400 176.106 175.510 0.326 0.000 1.184 138 N CA 0.373 53.685 53.050 0.437 0.000 0.943 138 N CB 1.099 39.914 38.487 0.546 0.000 1.080 138 N HN 0.770 nan 8.380 nan 0.000 0.477 139 Q N 2.258 122.164 119.800 0.176 0.000 2.369 139 Q HA -0.146 4.193 4.340 -0.001 0.000 0.206 139 Q C 1.212 177.248 176.000 0.061 0.000 0.963 139 Q CA 0.677 56.547 55.803 0.112 0.000 0.894 139 Q CB 0.098 28.869 28.738 0.055 0.000 0.965 139 Q HN 0.728 nan 8.270 nan 0.000 0.475 140 Q N -0.117 119.689 119.800 0.009 0.000 2.297 140 Q HA -0.136 4.203 4.340 -0.001 0.000 0.208 140 Q C 0.235 175.989 176.000 -0.411 0.000 0.981 140 Q CA 1.001 56.664 55.803 -0.232 0.000 0.876 140 Q CB 0.209 28.732 28.738 -0.357 0.000 0.921 140 Q HN 0.320 nan 8.270 nan 0.000 0.446 141 F N -0.784 119.259 119.950 0.155 0.000 2.684 141 F HA 0.107 4.633 4.527 -0.001 0.000 0.298 141 F C 0.952 176.922 175.800 0.284 0.000 1.120 141 F CA -0.394 57.737 58.000 0.218 0.000 1.332 141 F CB 0.303 39.486 39.000 0.304 0.000 0.986 141 F HN 0.080 nan 8.300 nan 0.000 0.524 142 L N 0.318 121.696 121.223 0.258 0.000 2.042 142 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 142 L C 1.966 178.964 176.870 0.213 0.000 1.076 142 L CA 2.056 57.026 54.840 0.217 0.000 0.749 142 L CB -0.505 41.619 42.059 0.109 0.000 0.893 142 L HN 0.244 nan 8.230 nan 0.000 0.432 143 L N -1.307 120.004 121.223 0.146 0.000 2.056 143 L HA -0.191 4.148 4.340 -0.001 0.000 0.207 143 L C 2.490 179.431 176.870 0.119 0.000 1.078 143 L CA 0.813 55.717 54.840 0.108 0.000 0.749 143 L CB -0.745 41.350 42.059 0.061 0.000 0.901 143 L HN 0.381 nan 8.230 nan 0.000 0.433 144 L N -0.147 121.166 121.223 0.151 0.000 2.013 144 L HA -0.285 4.054 4.340 -0.001 0.000 0.212 144 L C 2.469 179.323 176.870 -0.026 0.000 1.073 144 L CA 2.257 57.136 54.840 0.064 0.000 0.753 144 L CB -0.868 41.262 42.059 0.119 0.000 0.890 144 L HN 0.105 nan 8.230 nan 0.000 0.432 145 F N 0.186 120.176 119.950 0.067 0.000 2.128 145 F HA -0.145 4.381 4.527 -0.002 0.000 0.295 145 F C 2.864 178.670 175.800 0.010 0.000 1.100 145 F CA 1.319 59.331 58.000 0.019 0.000 1.260 145 F CB -0.403 38.607 39.000 0.017 0.000 1.009 145 F HN 0.148 nan 8.300 nan 0.000 0.476 146 Q N -0.046 119.887 119.800 0.221 0.000 2.084 146 Q HA -0.194 4.145 4.340 -0.001 0.000 0.202 146 Q C 1.391 177.435 176.000 0.074 0.000 0.978 146 Q CA 1.600 57.477 55.803 0.122 0.000 0.844 146 Q CB -0.213 28.582 28.738 0.095 0.000 0.898 146 Q HN 0.375 nan 8.270 nan 0.000 0.426 147 D N -1.119 119.316 120.400 0.059 0.000 2.305 147 D HA -0.006 4.633 4.640 -0.001 0.000 0.206 147 D C 1.610 177.915 176.300 0.008 0.000 0.974 147 D CA 0.863 54.881 54.000 0.029 0.000 0.871 147 D CB 0.098 40.912 40.800 0.024 0.000 0.947 147 D HN 0.323 nan 8.370 nan 0.000 0.516 148 G N -0.085 108.710 108.800 -0.009 0.000 2.608 148 G HA2 0.047 4.006 3.960 -0.001 0.000 0.210 148 G HA3 0.047 4.006 3.960 -0.001 0.000 0.210 148 G C 0.734 175.608 174.900 -0.044 0.000 1.139 148 G CA -0.237 44.835 45.100 -0.047 0.000 0.812 148 G HN 0.177 nan 8.290 nan 0.000 0.529 149 L N 1.801 123.013 121.223 -0.018 0.000 2.389 149 L HA 0.334 4.673 4.340 -0.001 0.000 0.265 149 L C 0.612 177.494 176.870 0.020 0.000 1.167 149 L CA -0.126 54.715 54.840 0.002 0.000 1.045 149 L CB 0.623 42.714 42.059 0.054 0.000 1.351 149 L HN 0.071 nan 8.230 nan 0.000 0.419 150 K N 2.509 122.912 120.400 0.006 0.000 2.402 150 K HA 0.153 4.472 4.320 -0.001 0.000 0.203 150 K C -0.068 176.537 176.600 0.008 0.000 1.077 150 K CA 0.077 56.370 56.287 0.009 0.000 1.051 150 K CB 1.159 33.660 32.500 0.002 0.000 0.907 150 K HN 0.451 nan 8.250 nan 0.000 0.554 151 K N 0.906 121.309 120.400 0.005 0.000 2.546 151 K HA 0.360 4.679 4.320 -0.001 0.000 0.264 151 K C -1.279 175.325 176.600 0.007 0.000 0.937 151 K CA -0.834 55.458 56.287 0.008 0.000 0.833 151 K CB 1.518 34.017 32.500 -0.001 0.000 1.378 151 K HN -0.005 nan 8.250 nan 0.000 0.432 152 I N 0.037 120.616 120.570 0.015 0.000 2.439 152 I HA 0.660 4.829 4.170 -0.001 0.000 0.283 152 I C 0.571 176.686 176.117 -0.003 0.000 1.023 152 I CA -0.075 61.229 61.300 0.008 0.000 1.100 152 I CB 1.556 39.569 38.000 0.021 0.000 1.238 152 I HN 0.991 nan 8.210 nan 0.000 0.445 153 G N 5.501 114.291 108.800 -0.017 0.000 2.458 153 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.237 153 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.237 153 G C 0.973 175.859 174.900 -0.023 0.000 1.113 153 G CA 0.951 46.034 45.100 -0.029 0.000 0.655 153 G HN 1.150 nan 8.290 nan 0.000 0.513 154 R N -1.142 119.350 120.500 -0.013 0.000 1.831 154 R HA -0.048 4.291 4.340 -0.001 0.000 0.035 154 R C 0.161 176.463 176.300 0.003 0.000 0.733 154 R CA 0.783 56.877 56.100 -0.010 0.000 2.804 154 R CB -1.009 29.281 30.300 -0.018 0.000 0.788 154 R HN 1.312 nan 8.270 nan 0.000 0.565 155 I N 2.752 123.332 120.570 0.018 0.000 2.354 155 I HA 0.659 4.829 4.170 -0.001 0.000 0.292 155 I C -2.630 173.513 176.117 0.043 0.000 0.989 155 I CA -2.515 58.814 61.300 0.048 0.000 1.188 155 I CB 1.889 39.946 38.000 0.095 0.000 1.342 155 I HN -0.102 nan 8.210 nan 0.000 0.457 156 P HA 0.186 nan 4.420 nan 0.000 0.275 156 P C -0.710 176.619 177.300 0.049 0.000 1.227 156 P CA -0.092 63.012 63.100 0.008 0.000 0.781 156 P CB 1.505 33.182 31.700 -0.039 0.000 0.906 157 V N -0.720 119.224 119.914 0.050 0.000 3.040 157 V HA 0.838 4.957 4.120 -0.001 0.000 0.312 157 V C -0.664 175.460 176.094 0.051 0.000 1.115 157 V CA -0.973 61.373 62.300 0.077 0.000 0.998 157 V CB 1.970 33.839 31.823 0.078 0.000 1.042 157 V HN 0.571 nan 8.190 nan 0.000 0.433 158 S N 2.560 118.296 115.700 0.059 0.000 2.647 158 S HA 0.682 5.151 4.470 -0.001 0.000 0.300 158 S C -0.911 173.715 174.600 0.045 0.000 1.129 158 S CA -0.649 57.577 58.200 0.044 0.000 1.029 158 S CB 0.928 64.149 63.200 0.035 0.000 1.007 158 S HN 0.849 nan 8.310 nan 0.000 0.484 159 L N 4.398 125.647 121.223 0.044 0.000 2.290 159 L HA 0.525 4.864 4.340 -0.001 0.000 0.284 159 L C 0.155 177.040 176.870 0.025 0.000 1.078 159 L CA -0.112 54.749 54.840 0.036 0.000 0.815 159 L CB 1.063 43.156 42.059 0.055 0.000 1.162 159 L HN 0.688 nan 8.230 nan 0.000 0.435 160 E N 2.674 122.879 120.200 0.009 0.000 2.266 160 E HA 0.237 4.587 4.350 -0.001 0.000 0.268 160 E C -0.987 175.602 176.600 -0.017 0.000 0.879 160 E CA -0.936 55.466 56.400 0.003 0.000 0.762 160 E CB 2.225 31.927 29.700 0.004 0.000 1.199 160 E HN 0.379 nan 8.360 nan 0.000 0.422 161 E N 2.538 122.730 120.200 -0.013 0.000 2.465 161 E HA -0.011 4.338 4.350 -0.001 0.000 0.260 161 E C -0.506 176.067 176.600 -0.045 0.000 0.980 161 E CA 0.607 56.990 56.400 -0.028 0.000 0.927 161 E CB 0.408 30.107 29.700 -0.002 0.000 0.934 161 E HN 0.240 nan 8.360 nan 0.000 0.459 162 R N 3.546 123.991 120.500 -0.091 0.000 2.686 162 R HA 0.431 4.771 4.340 -0.001 0.000 0.286 162 R C -2.391 173.828 176.300 -0.136 0.000 0.969 162 R CA -2.293 53.746 56.100 -0.100 0.000 0.898 162 R CB 1.134 31.358 30.300 -0.126 0.000 1.183 162 R HN 0.270 nan 8.270 nan 0.000 0.456 163 P HA 0.064 nan 4.420 nan 0.000 0.267 163 P C 0.433 177.689 177.300 -0.072 0.000 1.200 163 P CA 0.015 63.108 63.100 -0.012 0.000 0.772 163 P CB 0.283 32.002 31.700 0.031 0.000 0.855 164 F N 0.174 120.132 119.950 0.014 0.000 2.451 164 F HA -0.160 4.366 4.527 -0.001 0.000 0.299 164 F C 2.232 178.009 175.800 -0.038 0.000 1.101 164 F CA 1.361 59.349 58.000 -0.020 0.000 1.436 164 F CB -1.141 37.806 39.000 -0.088 0.000 1.074 164 F HN 0.265 nan 8.300 nan 0.000 0.553 165 T N -0.923 113.694 114.554 0.105 0.000 2.685 165 T HA -0.280 4.070 4.350 -0.001 0.000 0.268 165 T C 1.503 176.216 174.700 0.021 0.000 1.034 165 T CA 1.531 63.659 62.100 0.046 0.000 1.149 165 T CB -0.304 68.582 68.868 0.030 0.000 0.860 165 T HN 0.336 nan 8.240 nan 0.000 0.449 166 E N 0.562 120.760 120.200 -0.003 0.000 2.359 166 E HA 0.081 4.430 4.350 -0.001 0.000 0.187 166 E C 0.291 176.869 176.600 -0.037 0.000 1.081 166 E CA -0.152 56.234 56.400 -0.024 0.000 0.929 166 E CB 0.236 29.912 29.700 -0.039 0.000 1.086 166 E HN 0.144 nan 8.360 nan 0.000 0.462 167 K N 1.490 121.880 120.400 -0.016 0.000 2.201 167 K HA 0.252 4.571 4.320 -0.001 0.000 0.278 167 K C -0.141 176.461 176.600 0.004 0.000 1.027 167 K CA -0.437 55.841 56.287 -0.015 0.000 0.909 167 K CB 0.692 33.232 32.500 0.066 0.000 1.062 167 K HN 0.090 nan 8.250 nan 0.000 0.465 168 I N 4.201 124.768 120.570 -0.005 0.000 2.692 168 I HA -0.127 4.043 4.170 -0.001 0.000 0.284 168 I C 0.858 176.983 176.117 0.013 0.000 1.159 168 I CA -0.071 61.229 61.300 0.000 0.000 1.423 168 I CB 0.407 38.404 38.000 -0.005 0.000 1.380 168 I HN 0.625 nan 8.210 nan 0.000 0.580 169 D N 0.000 120.405 120.400 0.008 0.000 6.856 169 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 169 D CA 0.000 54.005 54.000 0.009 0.000 0.868 169 D CB 0.000 40.801 40.800 0.002 0.000 0.688 169 D HN 0.000 nan 8.370 nan 0.000 0.683