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 3bjz_1_C DATA FIRST_RESID 2 DATA SEQUENCE DXQHRIRQLF QASIETKQQA LEVLPPYIEQ ASLVXVNALL NEGKILSCGN DATA SEQUENCE GGSAGDAQHF SSELLNRXXX ERPSLPAVAL TTXXXXXXXX XXXXXYNEVF DATA SEQUENCE SKQIRALGQP GDVLLAISTS GNSANVIQAI QAAHDREXLV VALTGRDGGG DATA SEQUENCE XASLLLPEDV EIRVPSKITA RIQEVHLLAI HCLCDLIDRQ LFGS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.362 176.300 0.104 0.000 2.045 2 D CA 0.000 54.053 54.000 0.088 0.000 0.868 2 D CB 0.000 40.835 40.800 0.059 0.000 0.688 5 H N 1.386 120.457 119.070 0.001 0.000 2.333 5 H HA 0.022 4.578 4.556 -0.000 0.000 0.302 5 H C 1.974 177.314 175.328 0.020 0.000 1.075 5 H CA 1.966 58.018 56.048 0.006 0.000 1.348 5 H CB 0.590 30.355 29.762 0.005 0.000 1.393 5 H HN -0.020 nan 8.280 nan 0.000 0.509 6 R N 1.084 121.539 120.500 -0.074 0.000 2.091 6 R HA -0.089 4.251 4.340 -0.000 0.000 0.238 6 R C 2.563 178.836 176.300 -0.046 0.000 1.136 6 R CA 1.513 57.557 56.100 -0.094 0.000 0.959 6 R CB -0.803 29.496 30.300 -0.001 0.000 0.856 6 R HN 0.437 nan 8.270 nan 0.000 0.437 7 I N -0.031 120.544 120.570 0.008 0.000 2.142 7 I HA -0.297 3.873 4.170 -0.000 0.000 0.240 7 I C 2.639 178.820 176.117 0.107 0.000 1.078 7 I CA 1.514 62.865 61.300 0.084 0.000 1.343 7 I CB -0.389 37.647 38.000 0.059 0.000 1.046 7 I HN 0.191 nan 8.210 nan 0.000 0.405 8 R N 0.372 120.863 120.500 -0.014 0.000 2.103 8 R HA -0.269 4.071 4.340 -0.000 0.000 0.242 8 R C 2.348 178.653 176.300 0.008 0.000 1.142 8 R CA 1.990 58.075 56.100 -0.025 0.000 0.960 8 R CB -0.362 29.910 30.300 -0.048 0.000 0.858 8 R HN 0.442 nan 8.270 nan 0.000 0.439 9 Q N 0.409 120.146 119.800 -0.106 0.000 2.096 9 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 9 Q C 2.108 178.097 176.000 -0.017 0.000 0.982 9 Q CA 1.563 57.293 55.803 -0.122 0.000 0.850 9 Q CB -0.020 28.563 28.738 -0.257 0.000 0.901 9 Q HN 0.348 nan 8.270 nan 0.000 0.422 10 L N -1.021 120.218 121.223 0.028 0.000 2.095 10 L HA -0.081 4.259 4.340 -0.000 0.000 0.204 10 L C 2.103 178.989 176.870 0.026 0.000 1.080 10 L CA 0.527 55.378 54.840 0.018 0.000 0.759 10 L CB -0.380 41.686 42.059 0.012 0.000 0.914 10 L HN 0.233 nan 8.230 nan 0.000 0.439 11 F N 0.585 120.510 119.950 -0.042 0.000 2.126 11 F HA -0.302 4.225 4.527 -0.000 0.000 0.299 11 F C 2.812 178.596 175.800 -0.027 0.000 1.096 11 F CA 1.807 59.790 58.000 -0.029 0.000 1.255 11 F CB -0.237 38.749 39.000 -0.024 0.000 0.997 11 F HN 0.079 nan 8.300 nan 0.000 0.479 12 Q N -0.152 119.739 119.800 0.153 0.000 2.187 12 Q HA 0.025 4.364 4.340 -0.000 0.000 0.199 12 Q C 2.146 178.164 176.000 0.030 0.000 0.957 12 Q CA 1.274 57.124 55.803 0.078 0.000 0.857 12 Q CB -0.361 28.407 28.738 0.052 0.000 0.929 12 Q HN 0.319 nan 8.270 nan 0.000 0.453 13 A N -0.630 122.195 122.820 0.009 0.000 1.902 13 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 13 A C 2.229 179.796 177.584 -0.029 0.000 1.181 13 A CA 1.789 53.817 52.037 -0.014 0.000 0.623 13 A CB -1.005 17.979 19.000 -0.026 0.000 0.818 13 A HN 0.401 nan 8.150 nan 0.000 0.443 14 S N -0.406 115.265 115.700 -0.049 0.000 2.368 14 S HA -0.116 4.354 4.470 -0.000 0.000 0.225 14 S C 1.886 176.459 174.600 -0.045 0.000 1.030 14 S CA 1.482 59.635 58.200 -0.078 0.000 0.999 14 S CB -0.511 62.596 63.200 -0.156 0.000 0.844 14 S HN 0.489 nan 8.310 nan 0.000 0.459 15 I N 1.121 121.683 120.570 -0.013 0.000 2.252 15 I HA -0.124 4.046 4.170 -0.000 0.000 0.245 15 I C 2.545 178.667 176.117 0.009 0.000 1.102 15 I CA 1.320 62.627 61.300 0.012 0.000 1.385 15 I CB -0.404 37.624 38.000 0.047 0.000 1.064 15 I HN 0.347 nan 8.210 nan 0.000 0.414 16 E N 0.512 120.716 120.200 0.007 0.000 2.077 16 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 16 E C 2.142 178.741 176.600 -0.002 0.000 0.989 16 E CA 1.881 58.284 56.400 0.005 0.000 0.800 16 E CB -0.173 29.530 29.700 0.005 0.000 0.746 16 E HN 0.452 nan 8.360 nan 0.000 0.452 17 T N 1.328 115.874 114.554 -0.014 0.000 2.759 17 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 17 T C 1.658 176.349 174.700 -0.015 0.000 1.042 17 T CA 1.177 63.265 62.100 -0.021 0.000 1.140 17 T CB -0.101 68.744 68.868 -0.039 0.000 0.864 17 T HN 0.101 nan 8.240 nan 0.000 0.455 18 K N 0.723 121.117 120.400 -0.011 0.000 2.155 18 K HA -0.011 4.309 4.320 -0.000 0.000 0.203 18 K C 2.599 179.205 176.600 0.011 0.000 1.052 18 K CA 0.893 57.180 56.287 -0.000 0.000 0.948 18 K CB -0.083 32.417 32.500 0.001 0.000 0.728 18 K HN 0.396 nan 8.250 nan 0.000 0.448 19 Q N 0.578 120.385 119.800 0.011 0.000 2.123 19 Q HA -0.132 4.208 4.340 -0.000 0.000 0.199 19 Q C 2.033 178.042 176.000 0.016 0.000 0.966 19 Q CA 1.186 56.998 55.803 0.015 0.000 0.845 19 Q CB 0.175 28.923 28.738 0.016 0.000 0.907 19 Q HN 0.330 nan 8.270 nan 0.000 0.439 20 Q N -0.111 119.695 119.800 0.011 0.000 2.046 20 Q HA -0.139 4.201 4.340 -0.000 0.000 0.200 20 Q C 2.145 178.156 176.000 0.018 0.000 0.975 20 Q CA 1.303 57.113 55.803 0.012 0.000 0.836 20 Q CB -0.199 28.541 28.738 0.004 0.000 0.896 20 Q HN 0.364 nan 8.270 nan 0.000 0.428 21 A N 1.070 123.899 122.820 0.015 0.000 1.902 21 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 21 A C 2.067 179.675 177.584 0.039 0.000 1.181 21 A CA 1.188 53.239 52.037 0.025 0.000 0.623 21 A CB -0.704 18.307 19.000 0.017 0.000 0.818 21 A HN 0.350 nan 8.150 nan 0.000 0.443 22 L N 0.159 121.402 121.223 0.033 0.000 2.089 22 L HA -0.203 4.137 4.340 -0.000 0.000 0.213 22 L C 2.041 178.934 176.870 0.038 0.000 1.079 22 L CA 2.457 57.318 54.840 0.036 0.000 0.758 22 L CB -0.659 41.417 42.059 0.029 0.000 0.891 22 L HN 0.410 nan 8.230 nan 0.000 0.433 23 E N -0.685 119.537 120.200 0.036 0.000 2.208 23 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 23 E C 2.074 178.706 176.600 0.053 0.000 0.988 23 E CA 1.607 58.029 56.400 0.036 0.000 0.828 23 E CB -0.382 29.335 29.700 0.029 0.000 0.763 23 E HN 0.631 nan 8.360 nan 0.000 0.478 24 V N -3.214 116.745 119.914 0.075 0.000 3.572 24 V HA 0.189 4.309 4.120 -0.000 0.000 0.260 24 V C 1.940 178.169 176.094 0.225 0.000 1.324 24 V CA 0.062 62.439 62.300 0.128 0.000 1.068 24 V CB -0.249 31.638 31.823 0.107 0.000 0.837 24 V HN 0.035 nan 8.190 nan 0.000 0.450 25 L N -0.259 121.066 121.223 0.171 0.000 2.202 25 L HA 0.202 4.542 4.340 -0.000 0.000 0.205 25 L C -0.152 176.826 176.870 0.181 0.000 1.083 25 L CA 0.799 55.773 54.840 0.222 0.000 0.790 25 L CB -1.474 40.658 42.059 0.122 0.000 0.942 25 L HN 0.288 nan 8.230 nan 0.000 0.452 26 P HA -0.162 nan 4.420 nan 0.000 0.216 26 P C -1.385 175.911 177.300 -0.007 0.000 1.157 26 P CA 1.777 64.903 63.100 0.043 0.000 0.880 26 P CB -1.097 30.616 31.700 0.023 0.000 0.791 27 P HA -0.170 nan 4.420 nan 0.000 0.218 27 P C 1.139 178.277 177.300 -0.271 0.000 1.148 27 P CA 1.450 64.407 63.100 -0.237 0.000 0.822 27 P CB -0.598 30.852 31.700 -0.415 0.000 0.784 28 Y N -1.037 119.262 120.300 -0.001 0.000 2.263 28 Y HA -0.043 4.507 4.550 -0.000 0.000 0.292 28 Y C 2.347 178.241 175.900 -0.009 0.000 1.130 28 Y CA 0.681 58.778 58.100 -0.006 0.000 1.179 28 Y CB -1.287 37.169 38.460 -0.006 0.000 0.998 28 Y HN -0.132 nan 8.280 nan 0.000 0.532 29 I N 0.200 120.850 120.570 0.133 0.000 2.226 29 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 29 I C 2.519 178.659 176.117 0.039 0.000 1.100 29 I CA 1.743 63.086 61.300 0.072 0.000 1.374 29 I CB -0.341 37.699 38.000 0.066 0.000 1.057 29 I HN 0.292 nan 8.210 nan 0.000 0.413 30 E N 0.778 120.988 120.200 0.017 0.000 2.051 30 E HA -0.323 4.027 4.350 -0.000 0.000 0.192 30 E C 2.218 178.815 176.600 -0.006 0.000 0.991 30 E CA 1.413 57.811 56.400 -0.003 0.000 0.799 30 E CB -0.012 29.673 29.700 -0.025 0.000 0.748 30 E HN 0.288 nan 8.360 nan 0.000 0.449 31 Q N 0.587 120.380 119.800 -0.012 0.000 2.084 31 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 31 Q C 1.862 177.869 176.000 0.012 0.000 0.978 31 Q CA 2.017 57.816 55.803 -0.006 0.000 0.844 31 Q CB -0.573 28.160 28.738 -0.009 0.000 0.898 31 Q HN 0.383 nan 8.270 nan 0.000 0.426 32 A N -0.179 122.656 122.820 0.025 0.000 1.858 32 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 32 A C 2.277 179.867 177.584 0.009 0.000 1.190 32 A CA 2.428 54.473 52.037 0.012 0.000 0.617 32 A CB -1.176 17.825 19.000 0.002 0.000 0.827 32 A HN 0.586 nan 8.150 nan 0.000 0.443 33 S N -0.019 115.692 115.700 0.018 0.000 2.382 33 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 33 S C 1.921 176.527 174.600 0.010 0.000 1.027 33 S CA 1.533 59.750 58.200 0.027 0.000 0.991 33 S CB -0.757 62.463 63.200 0.032 0.000 0.823 33 S HN 0.426 nan 8.310 nan 0.000 0.469 34 L N 1.123 122.346 121.223 0.000 0.000 2.017 34 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 34 L C 1.672 178.538 176.870 -0.006 0.000 1.073 34 L CA 0.585 55.420 54.840 -0.009 0.000 0.745 34 L CB -0.687 41.364 42.059 -0.012 0.000 0.894 34 L HN 0.216 nan 8.230 nan 0.000 0.432 38 N N 1.617 120.303 118.700 -0.023 0.000 2.223 38 N HA -0.138 4.601 4.740 -0.000 0.000 0.185 38 N C 1.610 177.114 175.510 -0.010 0.000 1.016 38 N CA 1.894 54.934 53.050 -0.017 0.000 0.863 38 N CB 0.317 38.797 38.487 -0.012 0.000 0.983 38 N HN 0.584 nan 8.380 nan 0.000 0.429 39 A N 1.262 124.081 122.820 -0.002 0.000 1.897 39 A HA 0.014 4.334 4.320 -0.000 0.000 0.215 39 A C 2.484 180.070 177.584 0.004 0.000 1.181 39 A CA 0.600 52.640 52.037 0.005 0.000 0.620 39 A CB -0.590 18.417 19.000 0.013 0.000 0.821 39 A HN 0.291 nan 8.150 nan 0.000 0.443 40 L N -0.513 120.710 121.223 0.000 0.000 2.017 40 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 40 L C 2.493 179.360 176.870 -0.005 0.000 1.073 40 L CA 1.117 55.956 54.840 -0.001 0.000 0.745 40 L CB -0.621 41.431 42.059 -0.012 0.000 0.894 40 L HN 0.337 nan 8.230 nan 0.000 0.432 41 L N -0.028 121.183 121.223 -0.020 0.000 2.189 41 L HA -0.217 4.123 4.340 -0.000 0.000 0.214 41 L C 1.407 178.274 176.870 -0.005 0.000 1.097 41 L CA 0.930 55.760 54.840 -0.018 0.000 0.764 41 L CB -0.447 41.595 42.059 -0.030 0.000 0.900 41 L HN 0.417 nan 8.230 nan 0.000 0.436 42 N N 0.036 118.735 118.700 -0.002 0.000 2.276 42 N HA -0.022 4.718 4.740 -0.000 0.000 0.212 42 N C -0.073 175.441 175.510 0.006 0.000 1.127 42 N CA 0.146 53.197 53.050 0.002 0.000 0.834 42 N CB 0.402 38.889 38.487 0.001 0.000 1.014 42 N HN 0.135 nan 8.380 nan 0.000 0.491 43 E N -0.389 119.816 120.200 0.008 0.000 2.476 43 E HA -0.146 4.204 4.350 -0.000 0.000 0.251 43 E C 0.435 177.042 176.600 0.013 0.000 1.130 43 E CA 0.623 57.030 56.400 0.012 0.000 0.736 43 E CB -1.490 28.217 29.700 0.012 0.000 1.298 43 E HN 0.509 nan 8.360 nan 0.000 0.400 44 G N 0.327 109.135 108.800 0.013 0.000 2.531 44 G HA2 0.585 4.545 3.960 -0.000 0.000 0.313 44 G HA3 0.585 4.545 3.960 -0.000 0.000 0.313 44 G C 0.099 175.010 174.900 0.018 0.000 1.238 44 G CA -0.223 44.886 45.100 0.015 0.000 0.994 44 G HN 0.100 nan 8.290 nan 0.000 0.493 45 K N -1.746 118.667 120.400 0.021 0.000 2.378 45 K HA 0.741 5.061 4.320 -0.000 0.000 0.244 45 K C -1.306 175.317 176.600 0.038 0.000 1.039 45 K CA -0.978 55.326 56.287 0.027 0.000 0.863 45 K CB 2.195 34.709 32.500 0.023 0.000 1.326 45 K HN 0.296 nan 8.250 nan 0.000 0.460 46 I N 1.780 122.385 120.570 0.058 0.000 2.406 46 I HA 0.290 4.460 4.170 -0.000 0.000 0.290 46 I C -0.806 175.352 176.117 0.069 0.000 0.999 46 I CA -0.911 60.439 61.300 0.083 0.000 1.124 46 I CB 1.493 39.604 38.000 0.185 0.000 1.289 46 I HN 0.327 nan 8.210 nan 0.000 0.441 47 L N 5.851 127.090 121.223 0.026 0.000 2.307 47 L HA 0.565 4.905 4.340 -0.000 0.000 0.284 47 L C 0.101 176.946 176.870 -0.043 0.000 1.023 47 L CA -0.386 54.452 54.840 -0.004 0.000 0.810 47 L CB 1.703 43.746 42.059 -0.025 0.000 1.231 47 L HN 0.663 nan 8.230 nan 0.000 0.423 48 S N 1.890 117.560 115.700 -0.051 0.000 2.566 48 S HA 0.860 5.330 4.470 -0.000 0.000 0.298 48 S C -0.506 173.943 174.600 -0.252 0.000 1.083 48 S CA -0.711 57.413 58.200 -0.126 0.000 0.978 48 S CB 2.059 65.237 63.200 -0.036 0.000 1.073 48 S HN 0.861 nan 8.310 nan 0.000 0.491 49 C N -0.572 118.510 119.300 -0.363 0.000 3.311 49 C HA 1.047 5.507 4.460 -0.000 0.000 0.325 49 C C 0.002 174.751 174.990 -0.402 0.000 1.352 49 C CA 0.087 58.720 59.018 -0.642 0.000 1.308 49 C CB 0.803 27.667 27.740 -1.460 0.000 1.619 49 C HN 1.680 nan 8.230 nan 0.000 0.469 50 G N 1.421 110.058 108.800 -0.271 0.000 2.519 50 G HA2 0.547 4.507 3.960 -0.000 0.000 0.292 50 G HA3 0.547 4.507 3.960 -0.000 0.000 0.292 50 G C -2.371 172.648 174.900 0.198 0.000 1.507 50 G CA -0.549 44.554 45.100 0.005 0.000 0.806 50 G HN 0.871 nan 8.290 nan 0.000 0.523 51 N N -0.033 118.772 118.700 0.177 0.000 2.430 51 N HA 0.668 5.408 4.740 -0.000 0.000 0.292 51 N C 1.023 176.590 175.510 0.095 0.000 1.051 51 N CA 0.941 54.086 53.050 0.158 0.000 0.917 51 N CB 1.662 40.220 38.487 0.118 0.000 1.164 51 N HN 1.551 nan 8.380 nan 0.000 0.484 52 G N 2.346 111.195 108.800 0.082 0.000 2.596 52 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.304 52 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.304 52 G C 0.910 175.838 174.900 0.048 0.000 1.189 52 G CA 0.319 45.451 45.100 0.053 0.000 0.986 52 G HN 0.744 nan 8.290 nan 0.000 0.548 53 G N -0.280 108.541 108.800 0.034 0.000 2.916 53 G HA2 0.293 4.253 3.960 -0.000 0.000 0.205 53 G HA3 0.293 4.253 3.960 -0.000 0.000 0.205 53 G C 1.457 176.379 174.900 0.037 0.000 1.163 53 G CA 1.783 46.898 45.100 0.025 0.000 0.821 53 G HN 0.980 nan 8.290 nan 0.000 0.515 54 S N -0.474 115.257 115.700 0.052 0.000 2.524 54 S HA 0.322 4.792 4.470 -0.000 0.000 0.222 54 S C 2.534 177.157 174.600 0.037 0.000 1.040 54 S CA 0.375 58.606 58.200 0.052 0.000 0.915 54 S CB 0.376 63.610 63.200 0.058 0.000 0.831 54 S HN 0.474 nan 8.310 nan 0.000 0.492 55 A N 1.764 124.619 122.820 0.059 0.000 1.908 55 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 55 A C 2.205 179.824 177.584 0.057 0.000 1.181 55 A CA 1.863 53.940 52.037 0.067 0.000 0.627 55 A CB -1.351 17.709 19.000 0.100 0.000 0.818 55 A HN 0.499 nan 8.150 nan 0.000 0.445 56 G N -0.504 108.329 108.800 0.054 0.000 2.432 56 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 56 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 56 G C 1.133 176.085 174.900 0.087 0.000 1.135 56 G CA 1.219 46.355 45.100 0.060 0.000 0.767 56 G HN 0.454 nan 8.290 nan 0.000 0.550 57 D N 0.860 121.297 120.400 0.061 0.000 2.144 57 D HA 0.015 4.655 4.640 -0.000 0.000 0.200 57 D C 2.805 179.173 176.300 0.114 0.000 0.978 57 D CA 1.118 55.165 54.000 0.079 0.000 0.833 57 D CB -0.367 40.445 40.800 0.019 0.000 0.961 57 D HN 0.288 nan 8.370 nan 0.000 0.470 58 A N 1.040 123.892 122.820 0.053 0.000 1.933 58 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 58 A C 2.077 179.735 177.584 0.124 0.000 1.175 58 A CA 1.779 53.842 52.037 0.043 0.000 0.628 58 A CB -0.555 18.413 19.000 -0.053 0.000 0.814 58 A HN 0.411 nan 8.150 nan 0.000 0.444 59 Q N -1.806 118.062 119.800 0.115 0.000 2.302 59 Q HA -0.107 4.232 4.340 -0.000 0.000 0.202 59 Q C 1.890 177.971 176.000 0.135 0.000 0.936 59 Q CA 1.246 57.114 55.803 0.108 0.000 0.886 59 Q CB -0.606 28.180 28.738 0.081 0.000 0.986 59 Q HN 0.771 nan 8.270 nan 0.000 0.487 60 H N 0.901 120.021 119.070 0.084 0.000 2.290 60 H HA -0.178 4.378 4.556 -0.000 0.000 0.298 60 H C 1.649 177.051 175.328 0.123 0.000 1.087 60 H CA 2.159 58.264 56.048 0.095 0.000 1.291 60 H CB -0.439 29.382 29.762 0.098 0.000 1.369 60 H HN 0.318 nan 8.280 nan 0.000 0.492 61 F N 0.648 120.607 119.950 0.015 0.000 2.091 61 F HA -0.252 4.275 4.527 -0.000 0.000 0.299 61 F C 2.513 178.277 175.800 -0.061 0.000 1.103 61 F CA 2.058 60.035 58.000 -0.038 0.000 1.228 61 F CB -0.697 38.300 39.000 -0.005 0.000 0.984 61 F HN 0.157 nan 8.300 nan 0.000 0.477 62 S N -0.505 115.181 115.700 -0.023 0.000 2.371 62 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 62 S C 2.270 176.776 174.600 -0.157 0.000 1.029 62 S CA 1.217 59.344 58.200 -0.123 0.000 0.978 62 S CB -0.659 62.568 63.200 0.044 0.000 0.833 62 S HN 0.627 nan 8.310 nan 0.000 0.466 63 S N 1.833 117.474 115.700 -0.099 0.000 2.356 63 S HA -0.157 4.313 4.470 -0.000 0.000 0.223 63 S C 1.652 176.169 174.600 -0.138 0.000 1.032 63 S CA 1.310 59.457 58.200 -0.088 0.000 1.005 63 S CB -0.609 62.569 63.200 -0.037 0.000 0.867 63 S HN 0.499 nan 8.310 nan 0.000 0.449 64 E N 0.861 120.937 120.200 -0.208 0.000 2.132 64 E HA -0.220 4.130 4.350 -0.000 0.000 0.218 64 E C 2.123 178.606 176.600 -0.195 0.000 1.058 64 E CA 2.187 58.450 56.400 -0.227 0.000 0.882 64 E CB -0.444 29.064 29.700 -0.320 0.000 0.774 64 E HN 0.582 nan 8.360 nan 0.000 0.467 65 L N 0.161 121.227 121.223 -0.261 0.000 2.127 65 L HA -0.078 4.262 4.340 -0.000 0.000 0.203 65 L C 2.602 179.389 176.870 -0.138 0.000 1.080 65 L CA 0.382 55.086 54.840 -0.227 0.000 0.768 65 L CB -0.263 41.567 42.059 -0.381 0.000 0.924 65 L HN 0.223 nan 8.230 nan 0.000 0.444 66 L N -0.180 120.967 121.223 -0.128 0.000 2.044 66 L HA -0.045 4.295 4.340 -0.000 0.000 0.205 66 L C 0.469 177.302 176.870 -0.061 0.000 1.075 66 L CA 1.069 55.864 54.840 -0.076 0.000 0.747 66 L CB -0.024 41.998 42.059 -0.060 0.000 0.903 66 L HN 0.352 nan 8.230 nan 0.000 0.435 67 N N 1.022 119.682 118.700 -0.066 0.000 2.462 67 N HA 0.245 4.985 4.740 -0.000 0.000 0.242 67 N C -0.631 174.844 175.510 -0.057 0.000 1.010 67 N CA 0.053 53.072 53.050 -0.051 0.000 0.939 67 N CB 1.449 39.911 38.487 -0.042 0.000 1.127 67 N HN 0.174 nan 8.380 nan 0.000 0.509 73 R N -0.692 119.690 120.500 -0.196 0.000 2.774 73 R HA 0.409 4.749 4.340 -0.000 0.000 0.269 73 R C -2.466 173.647 176.300 -0.312 0.000 1.068 73 R CA -1.013 54.868 56.100 -0.366 0.000 1.180 73 R CB -1.438 28.613 30.300 -0.415 0.000 1.077 73 R HN 0.086 nan 8.270 nan 0.000 0.513 74 P HA 0.093 nan 4.420 nan 0.000 0.269 74 P C -0.248 177.006 177.300 -0.077 0.000 1.209 74 P CA -0.239 62.742 63.100 -0.198 0.000 0.776 74 P CB 0.441 32.047 31.700 -0.155 0.000 0.876 75 S N 2.566 118.239 115.700 -0.046 0.000 2.525 75 S HA 0.108 4.578 4.470 -0.000 0.000 0.285 75 S C -0.116 174.492 174.600 0.012 0.000 1.283 75 S CA -0.377 57.809 58.200 -0.024 0.000 1.072 75 S CB -0.871 62.313 63.200 -0.027 0.000 0.867 75 S HN 0.221 nan 8.310 nan 0.000 0.492 76 L N 7.425 128.654 121.223 0.009 0.000 2.289 76 L HA 0.419 4.759 4.340 -0.000 0.000 0.285 76 L C -1.850 175.010 176.870 -0.015 0.000 1.049 76 L CA -2.340 52.511 54.840 0.018 0.000 0.804 76 L CB 1.275 43.342 42.059 0.014 0.000 1.195 76 L HN 0.532 nan 8.230 nan 0.000 0.428 77 P HA 0.097 nan 4.420 nan 0.000 0.259 77 P C -0.836 176.465 177.300 0.003 0.000 1.635 77 P CA 0.086 63.186 63.100 0.001 0.000 1.199 77 P CB 0.297 32.004 31.700 0.012 0.000 1.850 78 A N 3.432 126.241 122.820 -0.019 0.000 2.335 78 A HA 0.590 4.910 4.320 -0.000 0.000 0.304 78 A C -0.729 176.856 177.584 0.002 0.000 1.118 78 A CA -0.631 51.405 52.037 -0.002 0.000 0.757 78 A CB 1.466 20.407 19.000 -0.099 0.000 1.188 78 A HN 0.221 nan 8.150 nan 0.000 0.460 79 V N 2.001 121.934 119.914 0.033 0.000 2.531 79 V HA 0.678 4.798 4.120 -0.000 0.000 0.301 79 V C 0.601 176.712 176.094 0.029 0.000 1.034 79 V CA -0.500 61.814 62.300 0.023 0.000 0.865 79 V CB 1.542 33.375 31.823 0.016 0.000 0.995 79 V HN 1.220 nan 8.190 nan 0.000 0.424 80 A N 5.532 128.368 122.820 0.027 0.000 2.388 80 A HA 0.732 5.052 4.320 -0.000 0.000 0.257 80 A C -0.293 177.288 177.584 -0.005 0.000 1.095 80 A CA -0.315 51.725 52.037 0.005 0.000 0.791 80 A CB 0.198 19.212 19.000 0.023 0.000 1.029 80 A HN 0.829 nan 8.150 nan 0.000 0.489 81 L N 2.493 123.683 121.223 -0.054 0.000 2.305 81 L HA 0.538 4.878 4.340 -0.000 0.000 0.281 81 L C 0.306 177.231 176.870 0.092 0.000 1.085 81 L CA -0.093 54.751 54.840 0.007 0.000 0.813 81 L CB 0.933 42.964 42.059 -0.046 0.000 1.157 81 L HN 0.923 nan 8.230 nan 0.000 0.436 82 T N -1.066 113.575 114.554 0.145 0.000 2.665 82 T HA 0.692 5.042 4.350 -0.000 0.000 0.303 82 T C -0.607 174.171 174.700 0.131 0.000 1.334 82 T CA -0.587 61.607 62.100 0.156 0.000 1.011 82 T CB 1.796 70.721 68.868 0.096 0.000 1.573 82 T HN 0.728 nan 8.240 nan 0.000 0.492 98 N N 3.826 122.334 118.700 -0.320 0.000 2.279 98 N HA 0.089 4.829 4.740 -0.000 0.000 0.226 98 N C 0.156 175.437 175.510 -0.381 0.000 1.126 98 N CA 0.128 53.016 53.050 -0.270 0.000 0.846 98 N CB 0.601 38.990 38.487 -0.164 0.000 1.050 98 N HN 0.761 nan 8.380 nan 0.000 0.502 99 E N 0.361 120.134 120.200 -0.713 0.000 2.481 99 E HA 0.002 4.352 4.350 -0.000 0.000 0.198 99 E C 1.921 178.362 176.600 -0.265 0.000 1.027 99 E CA -0.011 56.046 56.400 -0.572 0.000 0.900 99 E CB 0.391 29.619 29.700 -0.787 0.000 0.993 99 E HN 0.147 nan 8.360 nan 0.000 0.482 100 V N -1.017 118.794 119.914 -0.172 0.000 2.282 100 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 100 V C 2.007 178.121 176.094 0.033 0.000 1.057 100 V CA 1.610 63.900 62.300 -0.017 0.000 1.032 100 V CB -1.044 30.681 31.823 -0.164 0.000 0.645 100 V HN 0.177 nan 8.190 nan 0.000 0.447 101 F N 2.023 121.978 119.950 0.008 0.000 2.149 101 F HA -0.074 4.453 4.527 -0.000 0.000 0.294 101 F C 3.083 178.871 175.800 -0.019 0.000 1.095 101 F CA 1.188 59.186 58.000 -0.005 0.000 1.276 101 F CB -0.594 38.394 39.000 -0.020 0.000 1.023 101 F HN 0.322 nan 8.300 nan 0.000 0.480 102 S N 0.748 116.532 115.700 0.140 0.000 2.374 102 S HA -0.269 4.201 4.470 -0.000 0.000 0.227 102 S C 1.761 176.386 174.600 0.041 0.000 1.037 102 S CA 1.434 59.665 58.200 0.052 0.000 1.024 102 S CB -0.645 62.544 63.200 -0.018 0.000 0.861 102 S HN 0.363 nan 8.310 nan 0.000 0.456 103 K N 0.994 121.420 120.400 0.042 0.000 2.057 103 K HA -0.045 4.275 4.320 -0.000 0.000 0.206 103 K C 2.754 179.393 176.600 0.065 0.000 1.050 103 K CA 1.606 57.924 56.287 0.051 0.000 0.935 103 K CB -0.221 32.323 32.500 0.072 0.000 0.715 103 K HN 0.565 nan 8.250 nan 0.000 0.439 104 Q N 0.389 120.244 119.800 0.091 0.000 2.119 104 Q HA -0.118 4.222 4.340 -0.000 0.000 0.201 104 Q C 2.112 178.147 176.000 0.057 0.000 0.972 104 Q CA 1.191 57.044 55.803 0.083 0.000 0.847 104 Q CB -0.116 28.690 28.738 0.113 0.000 0.903 104 Q HN 0.319 nan 8.270 nan 0.000 0.433 105 I N 0.427 121.030 120.570 0.056 0.000 2.226 105 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 105 I C 2.315 178.446 176.117 0.024 0.000 1.100 105 I CA 1.232 62.549 61.300 0.029 0.000 1.374 105 I CB -0.131 37.880 38.000 0.018 0.000 1.057 105 I HN 0.101 nan 8.210 nan 0.000 0.413 106 R N 0.514 121.030 120.500 0.027 0.000 2.092 106 R HA -0.082 4.258 4.340 -0.000 0.000 0.231 106 R C 2.431 178.745 176.300 0.024 0.000 1.119 106 R CA 1.374 57.487 56.100 0.022 0.000 0.970 106 R CB -0.436 29.876 30.300 0.021 0.000 0.864 106 R HN 0.363 nan 8.270 nan 0.000 0.440 107 A N 0.648 123.485 122.820 0.030 0.000 1.898 107 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 107 A C 1.998 179.597 177.584 0.024 0.000 1.181 107 A CA 1.139 53.193 52.037 0.028 0.000 0.620 107 A CB -0.212 18.809 19.000 0.034 0.000 0.819 107 A HN 0.186 nan 8.150 nan 0.000 0.442 108 L N -1.338 119.900 121.223 0.025 0.000 2.470 108 L HA 0.215 4.555 4.340 -0.000 0.000 0.219 108 L C 1.539 178.419 176.870 0.017 0.000 1.071 108 L CA 0.102 54.954 54.840 0.021 0.000 0.850 108 L CB -0.240 41.833 42.059 0.023 0.000 1.040 108 L HN 0.402 nan 8.230 nan 0.000 0.475 109 G N 0.135 108.944 108.800 0.016 0.000 2.444 109 G HA2 0.435 4.395 3.960 -0.000 0.000 0.268 109 G HA3 0.435 4.395 3.960 -0.000 0.000 0.268 109 G C -0.730 174.179 174.900 0.015 0.000 1.203 109 G CA -0.147 44.961 45.100 0.013 0.000 0.835 109 G HN 0.073 nan 8.290 nan 0.000 0.543 110 Q N 0.965 120.773 119.800 0.014 0.000 2.387 110 Q HA 0.313 4.653 4.340 -0.000 0.000 0.273 110 Q C -2.462 173.547 176.000 0.016 0.000 1.089 110 Q CA -1.862 53.950 55.803 0.015 0.000 0.824 110 Q CB 2.735 31.481 28.738 0.013 0.000 1.367 110 Q HN 0.284 nan 8.270 nan 0.000 0.443 111 P HA -0.099 nan 4.420 nan 0.000 0.261 111 P C 0.459 177.768 177.300 0.015 0.000 1.173 111 P CA 1.489 64.599 63.100 0.017 0.000 0.760 111 P CB 0.315 32.023 31.700 0.014 0.000 0.783 112 G N 2.016 110.826 108.800 0.017 0.000 2.253 112 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.251 112 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.251 112 G C 0.181 175.091 174.900 0.015 0.000 0.998 112 G CA -0.082 45.027 45.100 0.015 0.000 0.621 112 G HN 0.503 nan 8.290 nan 0.000 0.524 113 D N 0.017 120.427 120.400 0.016 0.000 2.362 113 D HA 0.441 5.081 4.640 -0.000 0.000 0.238 113 D C 0.563 176.871 176.300 0.014 0.000 1.212 113 D CA 0.298 54.307 54.000 0.016 0.000 0.902 113 D CB 1.410 42.218 40.800 0.014 0.000 1.180 113 D HN 0.245 nan 8.370 nan 0.000 0.445 114 V N 1.671 121.593 119.914 0.012 0.000 2.495 114 V HA 0.246 4.366 4.120 -0.000 0.000 0.298 114 V C -0.272 175.811 176.094 -0.018 0.000 1.031 114 V CA -0.905 61.395 62.300 0.001 0.000 0.871 114 V CB 1.799 33.627 31.823 0.008 0.000 0.988 114 V HN 0.283 nan 8.190 nan 0.000 0.432 115 L N 5.772 126.969 121.223 -0.044 0.000 2.264 115 L HA 0.589 4.929 4.340 -0.000 0.000 0.289 115 L C -0.653 176.147 176.870 -0.117 0.000 1.044 115 L CA -0.185 54.606 54.840 -0.081 0.000 0.807 115 L CB 1.245 43.246 42.059 -0.096 0.000 1.192 115 L HN 0.635 nan 8.230 nan 0.000 0.425 116 L N 6.031 127.159 121.223 -0.158 0.000 2.260 116 L HA 0.735 5.075 4.340 -0.000 0.000 0.289 116 L C -0.313 176.419 176.870 -0.230 0.000 1.057 116 L CA 0.014 54.712 54.840 -0.238 0.000 0.811 116 L CB 0.778 42.600 42.059 -0.395 0.000 1.184 116 L HN 0.764 nan 8.230 nan 0.000 0.429 117 A N 7.055 129.751 122.820 -0.207 0.000 2.291 117 A HA 0.754 5.074 4.320 -0.000 0.000 0.311 117 A C -0.754 176.721 177.584 -0.182 0.000 1.224 117 A CA -0.435 51.493 52.037 -0.182 0.000 0.821 117 A CB 0.318 19.237 19.000 -0.135 0.000 1.172 117 A HN 0.675 nan 8.150 nan 0.000 0.494 118 I N 2.205 122.672 120.570 -0.173 0.000 2.389 118 I HA 0.570 4.740 4.170 -0.000 0.000 0.288 118 I C 0.094 176.175 176.117 -0.060 0.000 0.999 118 I CA -0.333 60.859 61.300 -0.181 0.000 1.129 118 I CB 2.002 39.877 38.000 -0.208 0.000 1.288 118 I HN 0.547 nan 8.210 nan 0.000 0.444 119 S N 2.848 118.541 115.700 -0.012 0.000 2.592 119 S HA 0.212 4.682 4.470 -0.000 0.000 0.275 119 S C 0.665 175.348 174.600 0.138 0.000 1.169 119 S CA -0.160 58.077 58.200 0.061 0.000 0.958 119 S CB 1.396 64.617 63.200 0.035 0.000 1.095 119 S HN 0.816 nan 8.310 nan 0.000 0.471 120 T N 1.474 116.111 114.554 0.138 0.000 2.867 120 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 120 T C 1.714 176.434 174.700 0.034 0.000 1.057 120 T CA 1.815 63.969 62.100 0.089 0.000 1.136 120 T CB -0.511 68.353 68.868 -0.008 0.000 0.874 120 T HN 0.892 nan 8.240 nan 0.000 0.466 121 S N 0.044 115.760 115.700 0.027 0.000 2.497 121 S HA 0.474 4.944 4.470 -0.000 0.000 0.218 121 S C 1.936 176.542 174.600 0.010 0.000 1.023 121 S CA 0.521 58.727 58.200 0.009 0.000 0.913 121 S CB -0.314 62.888 63.200 0.003 0.000 0.800 121 S HN 1.337 nan 8.310 nan 0.000 0.505 122 G N 1.788 110.598 108.800 0.017 0.000 2.136 122 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.242 122 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.242 122 G C 0.340 175.243 174.900 0.005 0.000 0.989 122 G CA 0.272 45.376 45.100 0.007 0.000 0.682 122 G HN 0.504 nan 8.290 nan 0.000 0.522 123 N N 0.198 118.903 118.700 0.008 0.000 2.187 123 N HA 0.171 4.911 4.740 -0.000 0.000 0.212 123 N C 0.374 175.888 175.510 0.007 0.000 1.152 123 N CA 0.268 53.321 53.050 0.005 0.000 0.872 123 N CB 0.678 39.166 38.487 0.002 0.000 1.025 123 N HN 0.295 nan 8.380 nan 0.000 0.514 124 S N 0.936 116.646 115.700 0.017 0.000 2.443 124 S HA 0.209 4.679 4.470 -0.000 0.000 0.284 124 S C 1.496 176.103 174.600 0.011 0.000 1.206 124 S CA -0.306 57.907 58.200 0.022 0.000 1.074 124 S CB 1.275 64.507 63.200 0.053 0.000 0.963 124 S HN 0.352 nan 8.310 nan 0.000 0.501 125 A N 4.289 127.104 122.820 -0.009 0.000 1.948 125 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 125 A C 2.008 179.570 177.584 -0.036 0.000 1.177 125 A CA 2.003 54.025 52.037 -0.025 0.000 0.636 125 A CB -0.595 18.383 19.000 -0.037 0.000 0.815 125 A HN 0.852 nan 8.150 nan 0.000 0.449 126 N N -0.217 118.454 118.700 -0.048 0.000 2.416 126 N HA -0.037 4.703 4.740 -0.000 0.000 0.177 126 N C 1.087 176.648 175.510 0.085 0.000 1.036 126 N CA 1.560 54.558 53.050 -0.086 0.000 0.901 126 N CB -0.739 37.581 38.487 -0.278 0.000 0.976 126 N HN 0.235 nan 8.380 nan 0.000 0.444 127 V N 0.977 120.979 119.914 0.146 0.000 2.591 127 V HA 0.026 4.146 4.120 -0.000 0.000 0.249 127 V C 2.336 178.462 176.094 0.053 0.000 1.053 127 V CA 0.712 63.114 62.300 0.170 0.000 1.068 127 V CB -0.448 31.451 31.823 0.126 0.000 0.689 127 V HN 0.217 nan 8.190 nan 0.000 0.462 128 I N -0.114 120.469 120.570 0.022 0.000 2.163 128 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 128 I C 2.699 178.805 176.117 -0.018 0.000 1.085 128 I CA 1.625 62.920 61.300 -0.007 0.000 1.347 128 I CB -0.318 37.677 38.000 -0.008 0.000 1.044 128 I HN 0.320 nan 8.210 nan 0.000 0.408 129 Q N 0.784 120.574 119.800 -0.016 0.000 2.084 129 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 129 Q C 2.228 178.220 176.000 -0.013 0.000 0.978 129 Q CA 2.075 57.859 55.803 -0.030 0.000 0.844 129 Q CB -0.463 28.237 28.738 -0.064 0.000 0.898 129 Q HN 0.527 nan 8.270 nan 0.000 0.426 130 A N 0.118 122.961 122.820 0.038 0.000 1.917 130 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 130 A C 2.079 179.624 177.584 -0.065 0.000 1.182 130 A CA 1.678 53.739 52.037 0.041 0.000 0.633 130 A CB -0.808 18.259 19.000 0.112 0.000 0.819 130 A HN 0.452 nan 8.150 nan 0.000 0.448 131 I N -0.797 119.706 120.570 -0.112 0.000 2.315 131 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 131 I C 2.785 178.686 176.117 -0.360 0.000 1.117 131 I CA 1.636 62.776 61.300 -0.267 0.000 1.404 131 I CB -0.336 37.530 38.000 -0.223 0.000 1.071 131 I HN 0.580 nan 8.210 nan 0.000 0.419 132 Q N 1.407 121.117 119.800 -0.151 0.000 2.046 132 Q HA -0.216 4.124 4.340 -0.000 0.000 0.200 132 Q C 2.362 178.340 176.000 -0.037 0.000 0.975 132 Q CA 1.917 57.687 55.803 -0.055 0.000 0.836 132 Q CB -0.100 28.633 28.738 -0.009 0.000 0.896 132 Q HN 0.497 nan 8.270 nan 0.000 0.428 133 A N 1.009 123.802 122.820 -0.044 0.000 1.883 133 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 133 A C 2.329 179.898 177.584 -0.024 0.000 1.186 133 A CA 1.898 53.923 52.037 -0.020 0.000 0.624 133 A CB -1.120 17.874 19.000 -0.010 0.000 0.822 133 A HN 0.593 nan 8.150 nan 0.000 0.444 134 A N -0.908 121.865 122.820 -0.078 0.000 1.933 134 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 134 A C 1.921 179.509 177.584 0.007 0.000 1.175 134 A CA 1.747 53.742 52.037 -0.071 0.000 0.628 134 A CB -0.968 17.950 19.000 -0.138 0.000 0.814 134 A HN 0.779 nan 8.150 nan 0.000 0.444 135 H N -0.747 118.321 119.070 -0.003 0.000 2.357 135 H HA -0.102 4.454 4.556 -0.000 0.000 0.301 135 H C 1.524 176.851 175.328 -0.002 0.000 1.082 135 H CA 0.787 56.833 56.048 -0.004 0.000 1.342 135 H CB 0.039 29.798 29.762 -0.005 0.000 1.389 135 H HN 0.388 nan 8.280 nan 0.000 0.511 136 D N 0.396 120.869 120.400 0.122 0.000 2.182 136 D HA -0.110 4.530 4.640 -0.000 0.000 0.201 136 D C 1.532 177.860 176.300 0.047 0.000 0.986 136 D CA 0.922 54.961 54.000 0.064 0.000 0.847 136 D CB 0.011 40.835 40.800 0.040 0.000 0.942 136 D HN 0.203 nan 8.370 nan 0.000 0.467 137 R N 0.924 121.451 120.500 0.045 0.000 2.388 137 R HA 0.165 4.504 4.340 -0.000 0.000 0.247 137 R C 0.166 176.488 176.300 0.037 0.000 0.931 137 R CA -0.166 55.953 56.100 0.033 0.000 1.082 137 R CB -0.177 30.136 30.300 0.023 0.000 1.135 137 R HN 0.314 nan 8.270 nan 0.000 0.525 141 V N 1.667 121.605 119.914 0.039 0.000 2.487 141 V HA 0.632 4.752 4.120 -0.000 0.000 0.298 141 V C -0.247 175.832 176.094 -0.024 0.000 1.028 141 V CA -0.759 61.533 62.300 -0.013 0.000 0.860 141 V CB 2.399 34.206 31.823 -0.027 0.000 0.991 141 V HN 0.441 nan 8.190 nan 0.000 0.427 142 V N 4.056 123.930 119.914 -0.067 0.000 2.350 142 V HA 0.724 4.844 4.120 -0.000 0.000 0.276 142 V C 0.473 176.493 176.094 -0.122 0.000 1.028 142 V CA -0.394 61.854 62.300 -0.086 0.000 0.860 142 V CB 1.401 33.157 31.823 -0.113 0.000 0.990 142 V HN 0.981 nan 8.190 nan 0.000 0.453 143 A N 6.337 129.097 122.820 -0.101 0.000 2.271 143 A HA 0.765 5.085 4.320 -0.000 0.000 0.317 143 A C -0.680 176.820 177.584 -0.140 0.000 1.245 143 A CA -0.456 51.511 52.037 -0.116 0.000 0.857 143 A CB 0.587 19.541 19.000 -0.077 0.000 1.175 143 A HN 0.822 nan 8.150 nan 0.000 0.512 144 L N 3.684 124.781 121.223 -0.210 0.000 2.265 144 L HA 0.526 4.866 4.340 -0.000 0.000 0.289 144 L C 0.444 177.197 176.870 -0.195 0.000 1.033 144 L CA -0.067 54.591 54.840 -0.303 0.000 0.814 144 L CB 1.476 43.167 42.059 -0.614 0.000 1.203 144 L HN 1.014 nan 8.230 nan 0.000 0.423 145 T N 0.186 114.759 114.554 0.033 0.000 2.669 145 T HA 0.901 5.251 4.350 -0.000 0.000 0.283 145 T C -0.176 174.635 174.700 0.184 0.000 1.019 145 T CA -0.402 61.769 62.100 0.117 0.000 1.039 145 T CB 2.228 71.104 68.868 0.012 0.000 1.374 145 T HN 0.572 nan 8.240 nan 0.000 0.523 146 G N -1.404 107.431 108.800 0.059 0.000 2.815 146 G HA2 0.645 4.604 3.960 -0.000 0.000 0.305 146 G HA3 0.645 4.604 3.960 -0.000 0.000 0.305 146 G C -0.532 174.354 174.900 -0.022 0.000 1.277 146 G CA -0.507 44.586 45.100 -0.011 0.000 0.795 146 G HN 0.938 nan 8.290 nan 0.000 0.528 147 R N -1.121 119.358 120.500 -0.035 0.000 3.772 147 R HA -0.274 4.066 4.340 -0.000 0.000 0.480 147 R C 1.196 177.479 176.300 -0.027 0.000 0.241 147 R CA 2.367 58.449 56.100 -0.029 0.000 1.508 147 R CB -1.151 29.135 30.300 -0.023 0.000 0.956 147 R HN 0.731 nan 8.270 nan 0.000 0.583 148 D N 0.215 120.601 120.400 -0.022 0.000 2.340 148 D HA 0.218 4.858 4.640 -0.000 0.000 0.217 148 D C 1.106 177.391 176.300 -0.025 0.000 1.081 148 D CA 0.703 54.689 54.000 -0.023 0.000 0.842 148 D CB 0.774 41.564 40.800 -0.017 0.000 0.934 148 D HN 0.876 nan 8.370 nan 0.000 0.511 149 G N -0.509 108.277 108.800 -0.024 0.000 2.284 149 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.230 149 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.230 149 G C 1.057 175.948 174.900 -0.014 0.000 1.021 149 G CA 0.381 45.466 45.100 -0.024 0.000 0.619 149 G HN 1.293 nan 8.290 nan 0.000 0.510 150 G N -0.300 108.493 108.800 -0.012 0.000 2.641 150 G HA2 0.299 4.259 3.960 -0.000 0.000 0.254 150 G HA3 0.299 4.259 3.960 -0.000 0.000 0.254 150 G C 1.286 176.182 174.900 -0.006 0.000 1.315 150 G CA 1.057 46.153 45.100 -0.007 0.000 0.907 150 G HN 2.086 nan 8.290 nan 0.000 0.572 154 S N 0.841 116.543 115.700 0.003 0.000 2.453 154 S HA 0.093 4.563 4.470 -0.000 0.000 0.231 154 S C 1.491 176.105 174.600 0.023 0.000 1.005 154 S CA 1.300 59.505 58.200 0.008 0.000 0.949 154 S CB -0.443 62.760 63.200 0.005 0.000 0.774 154 S HN 0.434 nan 8.310 nan 0.000 0.510 155 L N 0.747 121.992 121.223 0.036 0.000 2.558 155 L HA 0.290 4.630 4.340 -0.000 0.000 0.225 155 L C 0.332 177.287 176.870 0.142 0.000 1.128 155 L CA 0.011 54.895 54.840 0.075 0.000 0.868 155 L CB -0.352 41.747 42.059 0.067 0.000 1.006 155 L HN 0.232 nan 8.230 nan 0.000 0.454 156 L N 1.122 122.405 121.223 0.100 0.000 2.410 156 L HA 0.113 4.453 4.340 -0.000 0.000 0.273 156 L C 0.162 177.066 176.870 0.057 0.000 1.152 156 L CA -0.030 54.883 54.840 0.123 0.000 0.855 156 L CB 0.503 42.599 42.059 0.062 0.000 1.129 156 L HN 0.072 nan 8.230 nan 0.000 0.463 157 L N 4.690 125.920 121.223 0.011 0.000 2.468 157 L HA 0.213 4.553 4.340 -0.000 0.000 0.254 157 L C -1.208 175.643 176.870 -0.031 0.000 1.171 157 L CA -1.499 53.285 54.840 -0.093 0.000 0.809 157 L CB 0.532 42.419 42.059 -0.287 0.000 1.155 157 L HN 0.418 nan 8.230 nan 0.000 0.473 158 P HA -0.135 nan 4.420 nan 0.000 0.218 158 P C 0.834 178.135 177.300 0.002 0.000 1.148 158 P CA 1.127 64.221 63.100 -0.010 0.000 0.822 158 P CB 0.224 31.914 31.700 -0.016 0.000 0.784 159 E N -0.826 119.369 120.200 -0.007 0.000 2.427 159 E HA -0.045 4.305 4.350 -0.000 0.000 0.196 159 E C 0.062 176.676 176.600 0.024 0.000 1.028 159 E CA 0.158 56.562 56.400 0.005 0.000 0.864 159 E CB -0.160 29.539 29.700 -0.002 0.000 0.813 159 E HN 0.352 nan 8.360 nan 0.000 0.514 160 D N 0.346 120.768 120.400 0.036 0.000 2.362 160 D HA 0.069 4.709 4.640 -0.000 0.000 0.242 160 D C -0.283 176.045 176.300 0.047 0.000 1.132 160 D CA 0.130 54.163 54.000 0.056 0.000 0.907 160 D CB 1.526 42.383 40.800 0.095 0.000 1.195 160 D HN -0.229 nan 8.370 nan 0.000 0.429 161 V N 1.019 120.955 119.914 0.037 0.000 2.513 161 V HA 0.286 4.406 4.120 -0.000 0.000 0.299 161 V C 0.141 176.244 176.094 0.015 0.000 1.035 161 V CA -0.773 61.558 62.300 0.052 0.000 0.889 161 V CB 1.749 33.608 31.823 0.060 0.000 0.988 161 V HN 0.437 nan 8.190 nan 0.000 0.440 162 E N 3.939 124.140 120.200 0.002 0.000 2.158 162 E HA 0.564 4.914 4.350 -0.000 0.000 0.271 162 E C -1.292 175.221 176.600 -0.145 0.000 0.911 162 E CA -0.643 55.708 56.400 -0.083 0.000 0.767 162 E CB 1.465 31.094 29.700 -0.117 0.000 1.120 162 E HN 0.682 nan 8.360 nan 0.000 0.405 163 I N 5.291 125.795 120.570 -0.110 0.000 2.412 163 I HA 0.288 4.457 4.170 -0.000 0.000 0.279 163 I C 0.040 176.105 176.117 -0.087 0.000 1.063 163 I CA -0.420 60.823 61.300 -0.095 0.000 1.193 163 I CB 0.806 38.786 38.000 -0.034 0.000 1.370 163 I HN 0.309 nan 8.210 nan 0.000 0.479 164 R N 6.059 126.468 120.500 -0.152 0.000 2.215 164 R HA 0.430 4.770 4.340 -0.000 0.000 0.337 164 R C -0.798 175.472 176.300 -0.050 0.000 1.010 164 R CA -0.576 55.471 56.100 -0.088 0.000 0.871 164 R CB 1.030 31.249 30.300 -0.135 0.000 1.134 164 R HN 0.342 nan 8.270 nan 0.000 0.477 165 V N 7.496 127.414 119.914 0.006 0.000 2.557 165 V HA 0.061 4.181 4.120 -0.000 0.000 0.301 165 V C -1.660 174.411 176.094 -0.038 0.000 1.026 165 V CA -0.775 61.514 62.300 -0.018 0.000 1.137 165 V CB 0.895 32.678 31.823 -0.066 0.000 0.917 165 V HN 0.769 nan 8.190 nan 0.000 0.484 166 P HA 0.256 nan 4.420 nan 0.000 0.247 166 P C -0.448 176.832 177.300 -0.033 0.000 1.756 166 P CA 0.277 63.360 63.100 -0.029 0.000 1.117 166 P CB 0.698 32.390 31.700 -0.015 0.000 1.869 167 S N 2.064 117.739 115.700 -0.042 0.000 2.586 167 S HA 0.339 4.809 4.470 -0.000 0.000 0.277 167 S C 0.037 174.608 174.600 -0.048 0.000 1.131 167 S CA -0.639 57.533 58.200 -0.047 0.000 0.848 167 S CB 1.344 64.507 63.200 -0.062 0.000 1.091 167 S HN 0.097 nan 8.310 nan 0.000 0.453 168 K N 1.337 121.712 120.400 -0.042 0.000 2.360 168 K HA 0.401 4.721 4.320 -0.000 0.000 0.196 168 K C -0.075 176.499 176.600 -0.044 0.000 1.049 168 K CA 0.121 56.385 56.287 -0.038 0.000 1.049 168 K CB 0.236 32.719 32.500 -0.027 0.000 0.881 168 K HN 0.513 nan 8.250 nan 0.000 0.542 169 I N 1.853 122.392 120.570 -0.052 0.000 2.337 169 I HA 0.028 4.198 4.170 -0.000 0.000 0.291 169 I C 1.304 177.378 176.117 -0.073 0.000 1.046 169 I CA 0.334 61.602 61.300 -0.054 0.000 1.324 169 I CB 0.843 38.813 38.000 -0.051 0.000 1.409 169 I HN 0.045 nan 8.210 nan 0.000 0.494 170 T N 5.300 119.816 114.554 -0.063 0.000 2.665 170 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 170 T C 1.860 176.504 174.700 -0.094 0.000 1.035 170 T CA 2.228 64.284 62.100 -0.073 0.000 1.151 170 T CB 0.133 68.973 68.868 -0.048 0.000 0.862 170 T HN 0.774 nan 8.240 nan 0.000 0.438 171 A N 1.579 124.351 122.820 -0.080 0.000 1.968 171 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 171 A C 2.388 179.906 177.584 -0.110 0.000 1.169 171 A CA 0.886 52.870 52.037 -0.087 0.000 0.638 171 A CB -0.245 18.712 19.000 -0.072 0.000 0.812 171 A HN 0.265 nan 8.150 nan 0.000 0.446 172 R N -0.162 120.273 120.500 -0.109 0.000 2.073 172 R HA 0.025 4.365 4.340 -0.000 0.000 0.229 172 R C 1.955 178.160 176.300 -0.159 0.000 1.120 172 R CA 1.233 57.264 56.100 -0.116 0.000 0.967 172 R CB -0.943 29.303 30.300 -0.090 0.000 0.862 172 R HN 0.607 nan 8.270 nan 0.000 0.436 173 I N 1.679 122.129 120.570 -0.200 0.000 2.151 173 I HA -0.343 3.827 4.170 -0.000 0.000 0.243 173 I C 2.539 178.344 176.117 -0.519 0.000 1.080 173 I CA 1.607 62.692 61.300 -0.358 0.000 1.339 173 I CB -0.396 37.398 38.000 -0.344 0.000 1.039 173 I HN 0.181 nan 8.210 nan 0.000 0.409 174 Q N 0.338 119.947 119.800 -0.319 0.000 2.135 174 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 174 Q C 2.161 178.083 176.000 -0.130 0.000 0.981 174 Q CA 1.734 57.423 55.803 -0.191 0.000 0.856 174 Q CB -0.147 28.530 28.738 -0.102 0.000 0.902 174 Q HN 0.537 nan 8.270 nan 0.000 0.425 175 E N -0.323 119.796 120.200 -0.136 0.000 2.072 175 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 175 E C 2.003 178.554 176.600 -0.083 0.000 0.985 175 E CA 1.335 57.670 56.400 -0.108 0.000 0.801 175 E CB 0.108 29.740 29.700 -0.114 0.000 0.750 175 E HN 0.115 nan 8.360 nan 0.000 0.452 176 V N 0.649 120.508 119.914 -0.092 0.000 2.453 176 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 176 V C 1.860 177.979 176.094 0.042 0.000 1.048 176 V CA 1.785 64.062 62.300 -0.037 0.000 1.049 176 V CB -0.683 31.114 31.823 -0.044 0.000 0.672 176 V HN 0.362 nan 8.190 nan 0.000 0.457 177 H N -0.658 118.371 119.070 -0.069 0.000 2.289 177 H HA -0.235 4.321 4.556 -0.000 0.000 0.296 177 H C 2.295 177.557 175.328 -0.109 0.000 1.091 177 H CA 1.668 57.669 56.048 -0.079 0.000 1.274 177 H CB -0.039 29.677 29.762 -0.076 0.000 1.364 177 H HN 0.297 nan 8.280 nan 0.000 0.490 178 L N 0.892 122.105 121.223 -0.018 0.000 2.043 178 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 178 L C 2.267 178.951 176.870 -0.310 0.000 1.075 178 L CA 1.281 55.992 54.840 -0.214 0.000 0.752 178 L CB -0.734 41.172 42.059 -0.256 0.000 0.891 178 L HN 0.214 nan 8.230 nan 0.000 0.432 179 L N -0.154 120.997 121.223 -0.121 0.000 1.994 179 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 179 L C 2.568 179.463 176.870 0.043 0.000 1.071 179 L CA 2.157 56.992 54.840 -0.007 0.000 0.745 179 L CB -1.276 40.802 42.059 0.032 0.000 0.892 179 L HN 0.301 nan 8.230 nan 0.000 0.431 180 A N -0.070 122.772 122.820 0.036 0.000 1.884 180 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 180 A C 2.311 179.927 177.584 0.054 0.000 1.197 180 A CA 2.526 54.591 52.037 0.047 0.000 0.637 180 A CB -1.084 17.938 19.000 0.037 0.000 0.827 180 A HN 0.539 nan 8.150 nan 0.000 0.450 181 I N -1.320 119.269 120.570 0.032 0.000 2.163 181 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 181 I C 2.430 178.714 176.117 0.278 0.000 1.085 181 I CA 1.908 63.279 61.300 0.119 0.000 1.347 181 I CB -0.662 37.407 38.000 0.116 0.000 1.044 181 I HN 0.503 nan 8.210 nan 0.000 0.408 182 H N -0.721 118.456 119.070 0.178 0.000 2.387 182 H HA -0.200 4.356 4.556 -0.000 0.000 0.299 182 H C 2.490 177.882 175.328 0.107 0.000 1.099 182 H CA 1.374 57.509 56.048 0.145 0.000 1.315 182 H CB -0.070 29.768 29.762 0.128 0.000 1.380 182 H HN 0.437 nan 8.280 nan 0.000 0.513 183 C N 0.439 119.870 119.300 0.219 0.000 2.446 183 C HA -0.118 4.342 4.460 -0.000 0.000 0.277 183 C C 2.751 177.819 174.990 0.130 0.000 1.275 183 C CA 0.549 59.651 59.018 0.139 0.000 1.727 183 C CB -0.870 26.931 27.740 0.102 0.000 2.010 183 C HN 0.489 nan 8.230 nan 0.000 0.486 184 L N -0.222 121.095 121.223 0.156 0.000 2.056 184 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 184 L C 2.713 179.710 176.870 0.212 0.000 1.078 184 L CA 1.363 56.306 54.840 0.172 0.000 0.749 184 L CB -0.670 41.493 42.059 0.174 0.000 0.901 184 L HN 0.435 nan 8.230 nan 0.000 0.433 185 C N -0.212 119.234 119.300 0.244 0.000 2.432 185 C HA -0.215 4.245 4.460 -0.000 0.000 0.277 185 C C 2.519 177.554 174.990 0.075 0.000 1.249 185 C CA 1.216 60.309 59.018 0.124 0.000 1.725 185 C CB -0.749 27.037 27.740 0.075 0.000 2.028 185 C HN 0.602 nan 8.230 nan 0.000 0.477 186 D N 0.303 120.753 120.400 0.084 0.000 2.097 186 D HA -0.108 4.532 4.640 -0.000 0.000 0.195 186 D C 2.007 178.337 176.300 0.049 0.000 0.989 186 D CA 1.093 55.127 54.000 0.058 0.000 0.827 186 D CB -0.164 40.671 40.800 0.058 0.000 0.966 186 D HN 0.404 nan 8.370 nan 0.000 0.456 187 L N 0.223 121.478 121.223 0.054 0.000 2.201 187 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 187 L C 2.389 179.265 176.870 0.009 0.000 1.105 187 L CA 0.483 55.342 54.840 0.032 0.000 0.775 187 L CB -0.357 41.724 42.059 0.035 0.000 0.913 187 L HN 0.244 nan 8.230 nan 0.000 0.440 188 I N -0.250 120.333 120.570 0.022 0.000 2.252 188 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 188 I C 2.113 178.178 176.117 -0.086 0.000 1.102 188 I CA 1.120 62.408 61.300 -0.020 0.000 1.385 188 I CB -0.220 37.794 38.000 0.023 0.000 1.064 188 I HN 0.231 nan 8.210 nan 0.000 0.414 189 D N 0.718 121.113 120.400 -0.009 0.000 2.097 189 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 189 D C 2.345 178.655 176.300 0.016 0.000 0.984 189 D CA 1.093 55.129 54.000 0.059 0.000 0.826 189 D CB -0.149 40.751 40.800 0.165 0.000 0.973 189 D HN 0.238 nan 8.370 nan 0.000 0.460 190 R N 0.470 120.978 120.500 0.014 0.000 2.083 190 R HA -0.132 4.208 4.340 -0.000 0.000 0.237 190 R C 2.413 178.689 176.300 -0.039 0.000 1.137 190 R CA 1.203 57.308 56.100 0.009 0.000 0.951 190 R CB -0.275 30.032 30.300 0.012 0.000 0.851 190 R HN 0.318 nan 8.270 nan 0.000 0.434 191 Q N 0.295 120.050 119.800 -0.076 0.000 2.119 191 Q HA -0.081 4.259 4.340 -0.000 0.000 0.201 191 Q C 2.182 178.070 176.000 -0.186 0.000 0.972 191 Q CA 1.097 56.839 55.803 -0.101 0.000 0.847 191 Q CB 0.039 28.727 28.738 -0.083 0.000 0.903 191 Q HN 0.357 nan 8.270 nan 0.000 0.433 192 L N -1.453 119.549 121.223 -0.367 0.000 2.127 192 L HA -0.023 4.317 4.340 -0.000 0.000 0.203 192 L C 1.385 177.885 176.870 -0.617 0.000 1.080 192 L CA 1.026 55.462 54.840 -0.672 0.000 0.768 192 L CB 0.093 41.389 42.059 -1.272 0.000 0.924 192 L HN 0.217 nan 8.230 nan 0.000 0.444 193 F N -1.230 118.716 119.950 -0.005 0.000 2.740 193 F HA 0.443 4.969 4.527 -0.000 0.000 0.304 193 F C 1.022 176.818 175.800 -0.006 0.000 1.098 193 F CA 0.118 58.114 58.000 -0.007 0.000 1.258 193 F CB 0.668 39.661 39.000 -0.011 0.000 1.061 193 F HN 0.008 nan 8.300 nan 0.000 0.598 194 G N 0.901 109.773 108.800 0.119 0.000 2.674 194 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.686 194 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.686 194 G C -0.365 174.580 174.900 0.075 0.000 1.195 194 G CA -0.864 44.281 45.100 0.075 0.000 0.776 194 G HN 0.125 nan 8.290 nan 0.000 0.654 195 S N 0.000 115.727 115.700 0.045 0.000 2.498 195 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 195 S CA 0.000 58.222 58.200 0.037 0.000 1.107 195 S CB 0.000 63.215 63.200 0.024 0.000 0.593 195 S HN 0.000 nan 8.310 nan 0.000 0.517