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 1gtp_1_O DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTc EHHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY cVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.105 63.100 0.008 0.000 0.800 1 P CB 0.000 31.703 31.700 0.005 0.000 0.726 2 S N -1.132 114.574 115.700 0.011 0.000 6.434 2 S HA 0.131 nan 4.470 nan 0.000 0.095 2 S C -1.123 173.488 174.600 0.018 0.000 1.248 2 S CA 0.254 58.462 58.200 0.014 0.000 1.312 2 S CB 0.762 63.967 63.200 0.009 0.000 1.909 2 S HN -0.340 7.976 8.310 0.009 0.000 0.583 3 L N 2.649 123.874 121.223 0.005 0.000 2.325 3 L HA 0.287 nan 4.340 nan 0.000 0.278 3 L C -0.440 176.422 176.870 -0.013 0.000 1.023 3 L CA -0.434 54.405 54.840 -0.002 0.000 0.811 3 L CB 1.616 43.654 42.059 -0.034 0.000 1.249 3 L HN -0.081 8.147 8.230 -0.004 0.000 0.431 4 S N 2.334 118.029 115.700 -0.009 0.000 2.624 4 S HA 0.143 nan 4.470 nan 0.000 0.263 4 S C 0.681 175.256 174.600 -0.041 0.000 1.287 4 S CA -0.745 57.450 58.200 -0.008 0.000 0.990 4 S CB 1.515 64.731 63.200 0.026 0.000 0.950 4 S HN 0.108 8.419 8.310 0.002 0.000 0.561 5 K N 2.391 122.774 120.400 -0.028 0.000 2.063 5 K HA -0.374 nan 4.320 nan 0.000 0.208 5 K C 2.316 178.875 176.600 -0.069 0.000 1.048 5 K CA 3.537 59.800 56.287 -0.040 0.000 0.928 5 K CB -0.245 32.243 32.500 -0.020 0.000 0.713 5 K HN 0.673 8.916 8.250 -0.011 0.000 0.442 6 E N -1.134 119.032 120.200 -0.056 0.000 2.038 6 E HA -0.300 nan 4.350 nan 0.000 0.195 6 E C 2.022 178.423 176.600 -0.332 0.000 1.000 6 E CA 3.099 59.447 56.400 -0.086 0.000 0.803 6 E CB -0.869 28.874 29.700 0.071 0.000 0.750 6 E HN 0.148 8.490 8.360 -0.019 0.007 0.448 7 A N -1.057 121.490 122.820 -0.455 0.000 1.892 7 A HA -0.342 nan 4.320 nan 0.000 0.218 7 A C 2.090 179.431 177.584 -0.405 0.000 1.188 7 A CA 3.012 54.636 52.037 -0.688 0.000 0.631 7 A CB -0.942 17.882 19.000 -0.294 0.000 0.822 7 A HN -0.413 7.595 8.150 -0.237 0.000 0.447 8 A N -1.421 121.256 122.820 -0.239 0.000 1.858 8 A HA -0.331 nan 4.320 nan 0.000 0.216 8 A C 2.006 179.501 177.584 -0.148 0.000 1.190 8 A CA 3.031 54.970 52.037 -0.165 0.000 0.617 8 A CB -0.834 18.106 19.000 -0.100 0.000 0.827 8 A HN -0.207 7.828 8.150 -0.190 0.000 0.443 9 L N -1.680 119.463 121.223 -0.134 0.000 1.971 9 L HA -0.521 nan 4.340 nan 0.000 0.215 9 L C 2.296 179.111 176.870 -0.091 0.000 1.072 9 L CA 3.416 58.197 54.840 -0.097 0.000 0.758 9 L CB -0.456 41.562 42.059 -0.069 0.000 0.889 9 L HN 0.011 8.161 8.230 -0.134 0.000 0.433 10 V N -1.272 118.576 119.914 -0.109 0.000 2.287 10 V HA -0.564 nan 4.120 nan 0.000 0.248 10 V C 1.983 178.101 176.094 0.040 0.000 1.053 10 V CA 4.678 66.980 62.300 0.003 0.000 1.027 10 V CB -1.071 30.768 31.823 0.027 0.000 0.646 10 V HN 0.227 8.306 8.190 -0.185 0.000 0.447 11 H N -0.355 118.573 119.070 -0.237 0.000 2.319 11 H HA -0.442 nan 4.556 nan 0.000 0.299 11 H C 1.971 177.190 175.328 -0.183 0.000 1.092 11 H CA 3.763 59.581 56.048 -0.384 0.000 1.302 11 H CB -0.124 29.103 29.762 -0.892 0.000 1.373 11 H HN -0.013 8.155 8.280 -0.187 0.000 0.497 12 E N -0.880 119.143 120.200 -0.295 0.000 2.051 12 E HA -0.477 nan 4.350 nan 0.000 0.192 12 E C 2.286 178.775 176.600 -0.184 0.000 0.991 12 E CA 3.006 59.241 56.400 -0.276 0.000 0.799 12 E CB -0.149 29.456 29.700 -0.158 0.000 0.748 12 E HN 0.028 8.279 8.360 -0.181 0.000 0.449 13 A N 0.002 122.757 122.820 -0.109 0.000 1.873 13 A HA -0.293 nan 4.320 nan 0.000 0.218 13 A C 2.207 179.757 177.584 -0.058 0.000 1.193 13 A CA 3.242 55.242 52.037 -0.063 0.000 0.629 13 A CB -0.773 18.210 19.000 -0.028 0.000 0.826 13 A HN 0.198 8.290 8.150 -0.097 0.000 0.447 14 L N -2.585 118.615 121.223 -0.038 0.000 2.017 14 L HA -0.451 nan 4.340 nan 0.000 0.208 14 L C 2.329 179.170 176.870 -0.049 0.000 1.073 14 L CA 3.196 58.032 54.840 -0.006 0.000 0.745 14 L CB -0.411 41.715 42.059 0.112 0.000 0.894 14 L HN -0.002 8.216 8.230 -0.020 0.000 0.432 15 V N -1.189 118.638 119.914 -0.145 0.000 2.343 15 V HA -0.467 nan 4.120 nan 0.000 0.247 15 V C 2.681 178.717 176.094 -0.097 0.000 1.051 15 V CA 3.914 66.122 62.300 -0.154 0.000 1.036 15 V CB -1.287 30.359 31.823 -0.296 0.000 0.654 15 V HN -0.037 8.013 8.190 -0.233 0.000 0.451 16 A N 0.814 123.574 122.820 -0.099 0.000 1.883 16 A HA -0.283 nan 4.320 nan 0.000 0.217 16 A C 1.614 179.171 177.584 -0.045 0.000 1.186 16 A CA 3.044 55.041 52.037 -0.067 0.000 0.624 16 A CB -0.452 18.510 19.000 -0.064 0.000 0.822 16 A HN 0.441 8.516 8.150 -0.125 0.000 0.444 17 R N -3.108 117.368 120.500 -0.039 0.000 2.280 17 R HA 0.003 nan 4.340 nan 0.000 0.207 17 R C 0.098 176.387 176.300 -0.019 0.000 1.043 17 R CA -0.649 55.435 56.100 -0.026 0.000 1.006 17 R CB -0.091 30.194 30.300 -0.024 0.000 0.885 17 R HN -0.141 8.101 8.270 -0.046 0.000 0.467 18 G N -2.526 106.262 108.800 -0.020 0.000 2.198 18 G HA2 -0.338 nan 3.960 nan 0.000 0.257 18 G HA3 -0.338 nan 3.960 nan 0.000 0.257 18 G C -0.011 174.892 174.900 0.005 0.000 1.042 18 G CA 0.582 45.678 45.100 -0.008 0.000 0.791 18 G HN -0.412 7.664 8.290 -0.032 0.194 0.502 19 L N -2.533 118.694 121.223 0.007 0.000 2.728 19 L HA 0.198 nan 4.340 nan 0.000 0.238 19 L C -0.777 176.125 176.870 0.053 0.000 1.143 19 L CA -0.847 54.003 54.840 0.017 0.000 0.937 19 L CB 0.286 42.341 42.059 -0.006 0.000 1.225 19 L HN -0.046 8.164 8.230 -0.002 0.019 0.507 20 E N -1.638 118.607 120.200 0.075 0.000 2.392 20 E HA -0.054 nan 4.350 nan 0.000 0.259 20 E C -0.039 176.640 176.600 0.131 0.000 1.108 20 E CA -0.267 56.224 56.400 0.151 0.000 0.916 20 E CB 1.216 31.017 29.700 0.168 0.000 0.989 20 E HN -0.642 7.686 8.360 0.047 0.060 0.432 21 T N 4.344 118.997 114.554 0.165 0.000 2.916 21 T HA 0.150 nan 4.350 nan 0.000 0.303 21 T C -1.828 172.925 174.700 0.089 0.000 1.025 21 T CA -0.422 61.742 62.100 0.107 0.000 1.142 21 T CB -0.216 68.706 68.868 0.091 0.000 0.947 21 T HN 0.241 8.622 8.240 0.235 0.000 0.544 22 P HA -0.076 nan 4.420 nan 0.000 0.257 22 P C -1.450 175.873 177.300 0.037 0.000 1.227 22 P CA 0.493 63.620 63.100 0.044 0.000 0.981 22 P CB -0.269 31.450 31.700 0.032 0.000 1.044 23 L N 2.813 124.068 121.223 0.053 0.000 2.354 23 L HA 0.325 nan 4.340 nan 0.000 0.269 23 L C -0.255 176.638 176.870 0.038 0.000 1.005 23 L CA -0.685 54.183 54.840 0.046 0.000 0.819 23 L CB 2.391 44.496 42.059 0.076 0.000 1.311 23 L HN -0.077 8.194 8.230 0.069 0.000 0.423 24 R N 2.699 123.212 120.500 0.022 0.000 2.589 24 R HA 0.433 nan 4.340 nan 0.000 0.293 24 R C -2.023 174.286 176.300 0.014 0.000 0.963 24 R CA -2.682 53.425 56.100 0.013 0.000 0.905 24 R CB 0.637 30.936 30.300 -0.001 0.000 1.144 24 R HN 0.182 8.462 8.270 0.016 0.000 0.459 25 P HA 0.083 nan 4.420 nan 0.000 0.266 25 P C -2.025 175.270 177.300 -0.009 0.000 1.195 25 P CA -0.981 62.123 63.100 0.006 0.000 0.768 25 P CB -0.059 31.641 31.700 -0.000 0.000 0.838 26 P HA -0.036 nan 4.420 nan 0.000 0.257 26 P C -0.077 177.196 177.300 -0.046 0.000 1.189 26 P CA 0.066 63.164 63.100 -0.003 0.000 0.780 26 P CB 0.503 32.214 31.700 0.018 0.000 0.772 27 V N 3.684 123.556 119.914 -0.069 0.000 2.380 27 V HA -0.202 nan 4.120 nan 0.000 0.251 27 V C 0.601 176.422 176.094 -0.456 0.000 1.063 27 V CA 1.693 63.870 62.300 -0.205 0.000 1.055 27 V CB -0.360 31.394 31.823 -0.115 0.000 0.657 27 V HN 0.357 8.530 8.190 -0.028 0.000 0.455 28 H N -3.915 115.167 119.070 0.021 0.000 3.038 28 H HA 0.189 nan 4.556 nan 0.000 0.362 28 H C -1.318 174.024 175.328 0.023 0.000 1.167 28 H CA -1.241 54.819 56.048 0.021 0.000 1.197 28 H CB 2.331 32.106 29.762 0.021 0.000 1.840 28 H HN -0.493 7.788 8.280 0.035 0.021 0.540 29 E N 3.858 124.151 120.200 0.155 0.000 2.059 29 E HA -0.047 nan 4.350 nan 0.000 0.262 29 E C -0.730 175.923 176.600 0.087 0.000 1.230 29 E CA 0.454 56.910 56.400 0.093 0.000 0.951 29 E CB -0.526 29.216 29.700 0.070 0.000 1.038 29 E HN 0.213 8.677 8.360 0.173 0.000 0.425 30 M N 4.489 124.139 119.600 0.083 0.000 2.472 30 M HA 0.100 nan 4.480 nan 0.000 0.331 30 M C -0.489 175.846 176.300 0.057 0.000 1.170 30 M CA -0.734 54.607 55.300 0.069 0.000 1.009 30 M CB 1.982 34.628 32.600 0.077 0.000 1.672 30 M HN -0.324 8.016 8.290 0.083 0.000 0.453 31 D N 2.435 122.864 120.400 0.048 0.000 2.372 31 D HA 0.070 nan 4.640 nan 0.000 0.243 31 D C 0.647 176.978 176.300 0.051 0.000 1.121 31 D CA 0.440 54.466 54.000 0.044 0.000 0.898 31 D CB 0.963 41.785 40.800 0.036 0.000 1.202 31 D HN 0.120 8.517 8.370 0.045 0.000 0.428 32 N N 2.731 121.461 118.700 0.051 0.000 2.272 32 N HA -0.396 nan 4.740 nan 0.000 0.185 32 N C 1.740 177.287 175.510 0.061 0.000 1.014 32 N CA 3.300 56.386 53.050 0.060 0.000 0.870 32 N CB -0.220 38.301 38.487 0.057 0.000 0.975 32 N HN 0.582 8.990 8.380 0.047 0.000 0.433 33 E N -1.932 118.297 120.200 0.049 0.000 2.051 33 E HA -0.324 nan 4.350 nan 0.000 0.192 33 E C 2.285 178.918 176.600 0.054 0.000 0.991 33 E CA 3.902 60.330 56.400 0.046 0.000 0.799 33 E CB -0.459 29.260 29.700 0.033 0.000 0.748 33 E HN 0.626 8.985 8.360 0.043 0.027 0.449 34 T N -2.784 111.801 114.554 0.051 0.000 2.857 34 T HA -0.122 nan 4.350 nan 0.000 0.266 34 T C 2.109 176.850 174.700 0.068 0.000 1.048 34 T CA 3.313 65.445 62.100 0.053 0.000 1.139 34 T CB -0.670 68.224 68.868 0.044 0.000 0.874 34 T HN -0.338 7.838 8.240 0.048 0.092 0.455 35 R N 1.660 122.206 120.500 0.077 0.000 2.073 35 R HA -0.362 nan 4.340 nan 0.000 0.234 35 R C 2.203 178.567 176.300 0.106 0.000 1.134 35 R CA 3.835 59.992 56.100 0.095 0.000 0.952 35 R CB -0.170 30.188 30.300 0.096 0.000 0.850 35 R HN -0.113 8.199 8.270 0.070 0.000 0.433 36 K N -0.553 119.906 120.400 0.099 0.000 2.032 36 K HA -0.381 nan 4.320 nan 0.000 0.209 36 K C 2.485 179.145 176.600 0.099 0.000 1.048 36 K CA 3.446 59.794 56.287 0.103 0.000 0.927 36 K CB -0.266 32.291 32.500 0.094 0.000 0.712 36 K HN 0.227 8.530 8.250 0.089 0.000 0.441 37 S N 0.133 115.890 115.700 0.095 0.000 2.368 37 S HA -0.321 nan 4.470 nan 0.000 0.225 37 S C 2.275 176.907 174.600 0.053 0.000 1.030 37 S CA 3.210 61.463 58.200 0.088 0.000 0.999 37 S CB -0.290 62.957 63.200 0.078 0.000 0.844 37 S HN -0.286 8.076 8.310 0.086 0.000 0.459 38 L N 2.004 123.269 121.223 0.070 0.000 2.046 38 L HA -0.336 nan 4.340 nan 0.000 0.208 38 L C 2.279 179.244 176.870 0.158 0.000 1.077 38 L CA 2.991 57.880 54.840 0.082 0.000 0.747 38 L CB -0.351 41.785 42.059 0.128 0.000 0.896 38 L HN -0.144 8.133 8.230 0.079 0.000 0.432 39 I N -1.035 119.639 120.570 0.173 0.000 2.179 39 I HA -0.602 nan 4.170 nan 0.000 0.242 39 I C 1.630 177.803 176.117 0.092 0.000 1.088 39 I CA 4.104 65.519 61.300 0.192 0.000 1.357 39 I CB -0.481 37.619 38.000 0.167 0.000 1.051 39 I HN 0.183 8.479 8.210 0.143 0.000 0.409 40 A N -1.014 121.811 122.820 0.008 0.000 1.908 40 A HA -0.328 nan 4.320 nan 0.000 0.218 40 A C 2.071 179.580 177.584 -0.125 0.000 1.181 40 A CA 3.489 55.460 52.037 -0.111 0.000 0.627 40 A CB -1.085 17.797 19.000 -0.197 0.000 0.818 40 A HN 0.505 8.676 8.150 0.035 0.000 0.445 41 G N -2.083 106.658 108.800 -0.099 0.000 2.421 41 G HA2 -0.372 nan 3.960 nan 0.000 0.216 41 G HA3 -0.372 nan 3.960 nan 0.000 0.216 41 G C 1.405 176.210 174.900 -0.158 0.000 1.171 41 G CA 2.159 47.167 45.100 -0.152 0.000 0.775 41 G HN 0.042 8.217 8.290 -0.060 0.080 0.543 42 H N 2.652 121.709 119.070 -0.022 0.000 2.387 42 H HA -0.167 nan 4.556 nan 0.000 0.299 42 H C 2.594 177.911 175.328 -0.019 0.000 1.090 42 H CA 3.792 59.834 56.048 -0.009 0.000 1.332 42 H CB -0.018 29.751 29.762 0.013 0.000 1.386 42 H HN -0.355 7.832 8.280 -0.041 0.068 0.516 43 M N -1.093 118.551 119.600 0.074 0.000 2.117 43 M HA -0.283 nan 4.480 nan 0.000 0.262 43 M C 2.343 178.629 176.300 -0.022 0.000 1.065 43 M CA 2.144 57.450 55.300 0.010 0.000 1.114 43 M CB -1.434 31.135 32.600 -0.051 0.000 1.361 43 M HN 0.375 8.710 8.290 0.074 0.000 0.408 44 T N 2.731 117.249 114.554 -0.060 0.000 2.665 44 T HA -0.391 nan 4.350 nan 0.000 0.268 44 T C 2.258 176.936 174.700 -0.036 0.000 1.035 44 T CA 5.303 67.363 62.100 -0.066 0.000 1.151 44 T CB -0.798 68.013 68.868 -0.094 0.000 0.862 44 T HN 0.391 8.582 8.240 -0.081 0.000 0.438 45 E N 0.890 121.074 120.200 -0.027 0.000 2.077 45 E HA -0.288 nan 4.350 nan 0.000 0.193 45 E C 2.361 178.967 176.600 0.010 0.000 0.989 45 E CA 2.754 59.149 56.400 -0.009 0.000 0.800 45 E CB -0.737 28.962 29.700 -0.002 0.000 0.746 45 E HN -0.473 7.863 8.360 -0.039 0.000 0.452 46 I N 0.444 121.029 120.570 0.025 0.000 2.179 46 I HA -0.539 nan 4.170 nan 0.000 0.242 46 I C 2.141 178.267 176.117 0.015 0.000 1.088 46 I CA 3.809 65.126 61.300 0.028 0.000 1.357 46 I CB -0.146 37.879 38.000 0.041 0.000 1.051 46 I HN -0.084 8.074 8.210 0.033 0.072 0.409 47 M N -1.490 118.113 119.600 0.005 0.000 2.108 47 M HA -0.543 nan 4.480 nan 0.000 0.261 47 M C 2.438 178.737 176.300 -0.001 0.000 1.066 47 M CA 4.331 59.631 55.300 -0.000 0.000 1.107 47 M CB -0.343 32.249 32.600 -0.012 0.000 1.356 47 M HN 0.061 8.352 8.290 0.001 0.000 0.406 48 Q N -0.879 118.918 119.800 -0.005 0.000 2.124 48 Q HA -0.267 nan 4.340 nan 0.000 0.202 48 Q C 3.261 179.262 176.000 0.001 0.000 0.977 48 Q CA 2.912 58.713 55.803 -0.004 0.000 0.850 48 Q CB -0.099 28.634 28.738 -0.009 0.000 0.901 48 Q HN -0.147 8.118 8.270 -0.008 0.000 0.429 49 L N -0.314 120.912 121.223 0.005 0.000 2.191 49 L HA -0.291 nan 4.340 nan 0.000 0.212 49 L C 1.474 178.349 176.870 0.009 0.000 1.103 49 L CA 2.762 57.607 54.840 0.008 0.000 0.769 49 L CB -0.060 42.007 42.059 0.013 0.000 0.908 49 L HN -0.044 8.113 8.230 0.006 0.077 0.438 50 L N -4.795 116.434 121.223 0.010 0.000 2.599 50 L HA -0.055 nan 4.340 nan 0.000 0.230 50 L C -0.078 176.796 176.870 0.007 0.000 1.141 50 L CA 0.171 55.017 54.840 0.011 0.000 0.877 50 L CB 0.069 42.136 42.059 0.013 0.000 1.009 50 L HN -0.509 7.587 8.230 0.009 0.139 0.447 51 N N -3.771 114.932 118.700 0.005 0.000 2.818 51 N HA -0.324 nan 4.740 nan 0.000 0.250 51 N C -0.703 174.808 175.510 0.002 0.000 1.108 51 N CA 1.170 54.221 53.050 0.003 0.000 0.745 51 N CB -1.536 36.954 38.487 0.004 0.000 1.104 51 N HN -0.099 8.062 8.380 0.004 0.221 0.557 52 L N -0.280 120.944 121.223 0.001 0.000 2.331 52 L HA 0.050 nan 4.340 nan 0.000 0.278 52 L C -0.005 176.864 176.870 -0.003 0.000 1.106 52 L CA -0.216 54.624 54.840 -0.001 0.000 0.824 52 L CB 0.414 42.472 42.059 -0.001 0.000 1.142 52 L HN -0.606 7.598 8.230 0.001 0.027 0.443 53 D N 4.190 124.588 120.400 -0.002 0.000 2.455 53 D HA -0.035 nan 4.640 nan 0.000 0.234 53 D C 0.822 177.120 176.300 -0.004 0.000 1.224 53 D CA -0.653 53.345 54.000 -0.003 0.000 0.999 53 D CB -0.549 40.250 40.800 -0.001 0.000 1.072 53 D HN 0.343 8.712 8.370 -0.001 0.000 0.514 54 L N 4.612 125.832 121.223 -0.006 0.000 2.642 54 L HA -0.210 nan 4.340 nan 0.000 0.236 54 L C 0.415 177.283 176.870 -0.003 0.000 1.169 54 L CA 1.466 56.302 54.840 -0.007 0.000 0.851 54 L CB -0.784 41.267 42.059 -0.014 0.000 0.968 54 L HN -0.069 8.136 8.230 -0.007 0.021 0.453 55 A N -1.738 121.081 122.820 -0.001 0.000 2.067 55 A HA -0.078 nan 4.320 nan 0.000 0.217 55 A C 0.347 177.932 177.584 0.002 0.000 1.156 55 A CA 0.171 52.208 52.037 0.001 0.000 0.683 55 A CB 0.495 19.495 19.000 0.000 0.000 0.808 55 A HN -0.589 7.713 8.150 -0.002 -0.154 0.455 56 D N 0.011 120.412 120.400 0.001 0.000 2.450 56 D HA -0.135 nan 4.640 nan 0.000 0.247 56 D C 1.157 177.458 176.300 0.002 0.000 1.162 56 D CA 0.661 54.662 54.000 0.001 0.000 0.879 56 D CB 1.535 42.335 40.800 -0.000 0.000 1.163 56 D HN -0.655 7.678 8.370 -0.000 0.037 0.472 57 D N 6.518 126.919 120.400 0.002 0.000 2.149 57 D HA -0.413 nan 4.640 nan 0.000 0.194 57 D C 1.701 178.003 176.300 0.003 0.000 1.001 57 D CA 3.489 57.491 54.000 0.003 0.000 0.849 57 D CB -0.394 40.407 40.800 0.001 0.000 0.939 57 D HN 0.454 8.825 8.370 0.001 0.000 0.449 58 S N -0.426 115.274 115.700 0.001 0.000 2.383 58 S HA -0.173 nan 4.470 nan 0.000 0.227 58 S C 1.902 176.502 174.600 -0.000 0.000 1.026 58 S CA 2.743 60.943 58.200 -0.000 0.000 0.981 58 S CB 0.086 63.285 63.200 -0.002 0.000 0.818 58 S HN -0.612 7.816 8.310 0.000 -0.118 0.472 59 L N 0.427 121.650 121.223 -0.000 0.000 2.307 59 L HA -0.120 nan 4.340 nan 0.000 0.211 59 L C 2.331 179.201 176.870 0.000 0.000 1.099 59 L CA 1.409 56.248 54.840 -0.003 0.000 0.816 59 L CB -0.062 41.994 42.059 -0.005 0.000 0.952 59 L HN -0.581 7.796 8.230 0.000 -0.147 0.455 60 M N 1.057 120.661 119.600 0.007 0.000 2.204 60 M HA -0.543 nan 4.480 nan 0.000 0.255 60 M C 1.206 177.530 176.300 0.041 0.000 1.073 60 M CA 3.994 59.305 55.300 0.018 0.000 1.084 60 M CB 0.009 32.622 32.600 0.022 0.000 1.289 60 M HN 0.180 8.473 8.290 0.006 0.000 0.419 61 E N -5.193 115.038 120.200 0.052 0.000 2.502 61 E HA -0.013 nan 4.350 nan 0.000 0.194 61 E C 1.610 178.249 176.600 0.064 0.000 1.062 61 E CA 0.805 57.265 56.400 0.100 0.000 0.867 61 E CB -0.050 29.692 29.700 0.070 0.000 0.888 61 E HN 0.190 8.570 8.360 0.033 0.000 0.510 62 T N 3.148 117.709 114.554 0.011 0.000 2.635 62 T HA -0.168 nan 4.350 nan 0.000 0.267 62 T C -0.622 174.045 174.700 -0.055 0.000 1.040 62 T CA 6.621 68.708 62.100 -0.020 0.000 1.156 62 T CB -2.362 66.490 68.868 -0.027 0.000 0.863 62 T HN -0.059 8.019 8.240 0.006 0.165 0.430 63 P HA -0.239 nan 4.420 nan 0.000 0.216 63 P C 1.886 179.073 177.300 -0.188 0.000 1.150 63 P CA 3.713 66.708 63.100 -0.175 0.000 0.843 63 P CB -0.212 31.338 31.700 -0.250 0.000 0.787 64 H N -2.160 116.883 119.070 -0.044 0.000 2.333 64 H HA -0.152 nan 4.556 nan 0.000 0.302 64 H C 2.590 177.886 175.328 -0.053 0.000 1.075 64 H CA 4.045 60.070 56.048 -0.039 0.000 1.348 64 H CB -0.014 29.733 29.762 -0.026 0.000 1.393 64 H HN -0.625 7.577 8.280 -0.103 0.017 0.509 65 R N -0.104 120.435 120.500 0.066 0.000 2.091 65 R HA -0.381 nan 4.340 nan 0.000 0.238 65 R C 2.626 178.889 176.300 -0.060 0.000 1.136 65 R CA 3.818 59.920 56.100 0.004 0.000 0.959 65 R CB -0.218 30.078 30.300 -0.006 0.000 0.856 65 R HN 0.049 8.367 8.270 0.080 0.000 0.437 66 I N -0.916 119.579 120.570 -0.125 0.000 2.252 66 I HA -0.447 nan 4.170 nan 0.000 0.245 66 I C 1.346 177.238 176.117 -0.375 0.000 1.102 66 I CA 3.607 64.734 61.300 -0.287 0.000 1.385 66 I CB -0.306 37.486 38.000 -0.347 0.000 1.064 66 I HN 0.415 8.565 8.210 -0.101 0.000 0.414 67 A N -0.301 122.396 122.820 -0.206 0.000 1.883 67 A HA -0.404 nan 4.320 nan 0.000 0.217 67 A C 1.526 179.122 177.584 0.019 0.000 1.186 67 A CA 3.507 55.495 52.037 -0.082 0.000 0.624 67 A CB -1.057 17.945 19.000 0.002 0.000 0.822 67 A HN -0.320 7.740 8.150 -0.151 0.000 0.444 68 K N -1.385 119.026 120.400 0.019 0.000 2.057 68 K HA -0.319 nan 4.320 nan 0.000 0.207 68 K C 2.038 178.662 176.600 0.039 0.000 1.049 68 K CA 3.006 59.317 56.287 0.039 0.000 0.931 68 K CB -0.036 32.479 32.500 0.026 0.000 0.714 68 K HN -0.190 8.065 8.250 0.009 0.000 0.440 69 M N 0.099 119.703 119.600 0.007 0.000 2.108 69 M HA -0.458 nan 4.480 nan 0.000 0.261 69 M C 2.123 178.478 176.300 0.093 0.000 1.066 69 M CA 3.708 59.014 55.300 0.009 0.000 1.107 69 M CB 0.045 32.630 32.600 -0.025 0.000 1.356 69 M HN -0.353 7.919 8.290 -0.031 0.000 0.406 70 Y N -2.409 117.870 120.300 -0.035 0.000 2.070 70 Y HA -0.397 nan 4.550 nan 0.000 0.279 70 Y C 2.760 178.748 175.900 0.146 0.000 1.134 70 Y CA 1.762 59.905 58.100 0.072 0.000 1.113 70 Y CB -1.120 37.520 38.460 0.301 0.000 0.981 70 Y HN -0.195 8.187 8.280 0.171 0.000 0.487 71 V N -1.271 118.832 119.914 0.315 0.000 2.295 71 V HA -0.406 nan 4.120 nan 0.000 0.246 71 V C 1.925 178.086 176.094 0.112 0.000 1.049 71 V CA 3.561 65.979 62.300 0.196 0.000 1.024 71 V CB -0.718 31.198 31.823 0.155 0.000 0.648 71 V HN -0.358 8.021 8.190 0.314 0.000 0.447 72 D N -4.260 116.187 120.400 0.077 0.000 2.240 72 D HA 0.068 nan 4.640 nan 0.000 0.206 72 D C 0.990 177.292 176.300 0.002 0.000 0.963 72 D CA 2.238 56.259 54.000 0.036 0.000 0.863 72 D CB 0.625 41.441 40.800 0.026 0.000 0.973 72 D HN 0.157 8.474 8.370 0.086 0.105 0.501 73 E N -0.885 119.303 120.200 -0.020 0.000 2.587 73 E HA 0.129 nan 4.350 nan 0.000 0.260 73 E C 2.490 179.001 176.600 -0.148 0.000 0.928 73 E CA 0.830 57.187 56.400 -0.072 0.000 1.084 73 E CB 1.249 30.905 29.700 -0.073 0.000 2.100 73 E HN -0.582 7.679 8.360 0.002 0.101 0.551 74 I N -2.620 117.792 120.570 -0.263 0.000 2.502 74 I HA -0.358 nan 4.170 nan 0.000 0.258 74 I C 0.368 176.162 176.117 -0.538 0.000 1.172 74 I CA 3.069 64.085 61.300 -0.474 0.000 1.430 74 I CB 0.124 37.705 38.000 -0.698 0.000 1.086 74 I HN -0.332 7.742 8.210 -0.227 0.000 0.440 75 F N -4.007 115.858 119.950 -0.142 0.000 2.698 75 F HA 0.381 nan 4.527 nan 0.000 0.304 75 F C 0.905 176.601 175.800 -0.173 0.000 1.108 75 F CA -2.733 55.151 58.000 -0.193 0.000 1.263 75 F CB -0.204 38.675 39.000 -0.202 0.000 1.013 75 F HN -0.661 7.485 8.300 -0.204 0.031 0.532 76 S N 2.742 118.424 115.700 -0.031 0.000 2.442 76 S HA -0.255 nan 4.470 nan 0.000 0.236 76 S C 2.552 177.037 174.600 -0.191 0.000 1.007 76 S CA 3.336 61.501 58.200 -0.058 0.000 0.965 76 S CB -0.467 62.708 63.200 -0.041 0.000 0.773 76 S HN 0.358 8.466 8.310 -0.074 0.158 0.504 77 G N 2.176 110.740 108.800 -0.393 0.000 2.470 77 G HA2 -0.214 nan 3.960 nan 0.000 0.220 77 G HA3 -0.214 nan 3.960 nan 0.000 0.220 77 G C 0.180 174.539 174.900 -0.901 0.000 1.121 77 G CA 1.626 46.115 45.100 -1.018 0.000 0.766 77 G HN 0.106 8.184 8.290 -0.292 0.037 0.553 78 L N -2.153 118.835 121.223 -0.391 0.000 2.275 78 L HA -0.242 nan 4.340 nan 0.000 0.215 78 L C -0.093 176.696 176.870 -0.135 0.000 1.119 78 L CA 1.088 55.792 54.840 -0.226 0.000 0.790 78 L CB -0.032 41.965 42.059 -0.103 0.000 0.919 78 L HN -0.700 7.336 8.230 -0.255 0.042 0.443 79 D N -1.678 118.662 120.400 -0.101 0.000 2.412 79 D HA 0.138 nan 4.640 nan 0.000 0.224 79 D C -0.080 176.298 176.300 0.130 0.000 1.093 79 D CA -1.893 52.131 54.000 0.041 0.000 0.850 79 D CB 0.384 41.217 40.800 0.055 0.000 1.046 79 D HN -0.631 7.499 8.370 -0.144 0.154 0.507 80 Y N 5.256 125.653 120.300 0.162 0.000 2.716 80 Y HA -0.355 nan 4.550 nan 0.000 0.302 80 Y C 0.999 176.962 175.900 0.105 0.000 1.160 80 Y CA 2.157 60.368 58.100 0.185 0.000 1.362 80 Y CB -0.772 37.675 38.460 -0.021 0.000 0.988 80 Y HN 0.508 9.019 8.280 0.384 0.000 0.546 81 A N -0.324 122.612 122.820 0.193 0.000 2.119 81 A HA -0.165 nan 4.320 nan 0.000 0.217 81 A C 0.869 178.520 177.584 0.113 0.000 1.153 81 A CA 2.100 54.210 52.037 0.123 0.000 0.692 81 A CB -0.773 18.280 19.000 0.088 0.000 0.799 81 A HN -0.253 8.211 8.150 0.180 -0.207 0.458 82 N N -2.555 116.239 118.700 0.156 0.000 2.280 82 N HA 0.038 nan 4.740 nan 0.000 0.192 82 N C -0.769 174.767 175.510 0.043 0.000 1.109 82 N CA -0.308 52.823 53.050 0.134 0.000 0.855 82 N CB 1.039 39.634 38.487 0.180 0.000 0.974 82 N HN -0.315 8.044 8.380 0.214 0.150 0.482 83 F N 3.246 123.018 119.950 -0.295 0.000 2.572 83 F HA -0.092 nan 4.527 nan 0.000 0.370 83 F C -1.714 173.865 175.800 -0.367 0.000 1.103 83 F CA -1.486 56.060 58.000 -0.756 0.000 1.286 83 F CB 1.059 39.685 39.000 -0.623 0.000 1.105 83 F HN -0.710 7.478 8.300 0.121 0.184 0.583 84 P HA 0.027 nan 4.420 nan 0.000 0.272 84 P C -1.978 175.206 177.300 -0.193 0.000 1.230 84 P CA -0.596 62.265 63.100 -0.398 0.000 0.788 84 P CB 0.772 32.192 31.700 -0.467 0.000 0.949 85 K N -0.399 119.945 120.400 -0.092 0.000 2.276 85 K HA 0.073 nan 4.320 nan 0.000 0.285 85 K C -0.610 175.974 176.600 -0.028 0.000 1.062 85 K CA -0.436 55.840 56.287 -0.018 0.000 0.918 85 K CB 0.590 33.082 32.500 -0.013 0.000 1.055 85 K HN 0.162 8.352 8.250 -0.101 0.000 0.477 86 I N 3.974 124.553 120.570 0.016 0.000 2.342 86 I HA 0.054 nan 4.170 nan 0.000 0.291 86 I C -0.761 175.362 176.117 0.009 0.000 1.010 86 I CA -0.745 60.561 61.300 0.010 0.000 1.308 86 I CB 0.994 39.028 38.000 0.057 0.000 1.400 86 I HN 0.328 8.574 8.210 0.059 0.000 0.488 87 T N 5.822 120.375 114.554 -0.002 0.000 2.786 87 T HA 0.362 nan 4.350 nan 0.000 0.283 87 T C -1.501 173.203 174.700 0.007 0.000 0.992 87 T CA -1.253 60.850 62.100 0.004 0.000 0.954 87 T CB 1.002 69.871 68.868 0.001 0.000 0.934 87 T HN 0.185 8.418 8.240 -0.012 0.000 0.440 88 L N 4.379 125.609 121.223 0.013 0.000 2.362 88 L HA 0.918 nan 4.340 nan 0.000 0.275 88 L C -0.603 176.282 176.870 0.024 0.000 0.998 88 L CA -1.047 53.804 54.840 0.019 0.000 0.820 88 L CB 2.308 44.377 42.059 0.016 0.000 1.270 88 L HN 0.209 8.447 8.230 0.013 0.000 0.415 89 I N -1.180 119.410 120.570 0.033 0.000 2.648 89 I HA 0.458 nan 4.170 nan 0.000 0.304 89 I C -1.107 175.032 176.117 0.037 0.000 1.009 89 I CA -2.012 59.307 61.300 0.032 0.000 1.114 89 I CB 3.377 41.396 38.000 0.032 0.000 1.293 89 I HN 0.834 9.069 8.210 0.042 0.000 0.449 90 E N 3.230 123.448 120.200 0.030 0.000 2.376 90 E HA -0.212 nan 4.350 nan 0.000 0.266 90 E C -0.200 176.420 176.600 0.035 0.000 1.009 90 E CA 0.270 56.688 56.400 0.030 0.000 0.902 90 E CB 0.671 30.385 29.700 0.023 0.000 0.972 90 E HN 0.371 8.746 8.360 0.025 0.000 0.439 91 N N 8.216 126.940 118.700 0.040 0.000 3.127 91 N HA -0.078 nan 4.740 nan 0.000 0.317 91 N C 0.557 176.083 175.510 0.027 0.000 1.242 91 N CA -0.895 52.179 53.050 0.040 0.000 1.203 91 N CB -1.217 37.299 38.487 0.048 0.000 1.462 91 N HN 0.259 8.664 8.380 0.041 0.000 0.546 92 K N 2.878 123.292 120.400 0.023 0.000 2.217 92 K HA -0.208 nan 4.320 nan 0.000 0.202 92 K C 0.801 177.410 176.600 0.014 0.000 1.051 92 K CA 2.758 59.055 56.287 0.017 0.000 0.952 92 K CB -0.114 32.395 32.500 0.015 0.000 0.736 92 K HN 0.265 8.467 8.250 0.025 0.063 0.453 93 M N -3.744 115.865 119.600 0.015 0.000 2.549 93 M HA -0.131 nan 4.480 nan 0.000 0.260 93 M C -0.580 175.724 176.300 0.007 0.000 1.076 93 M CA 0.214 55.520 55.300 0.010 0.000 1.090 93 M CB -0.264 32.342 32.600 0.011 0.000 1.418 93 M HN -0.537 7.735 8.290 0.019 0.029 0.486 94 K N -3.806 116.599 120.400 0.009 0.000 3.244 94 K HA -0.391 nan 4.320 nan 0.000 0.270 94 K C -0.672 175.927 176.600 -0.001 0.000 1.016 94 K CA -0.063 56.227 56.287 0.005 0.000 0.754 94 K CB -2.576 29.926 32.500 0.003 0.000 1.326 94 K HN -0.521 7.628 8.250 0.013 0.108 0.465 95 V N -0.387 119.526 119.914 -0.003 0.000 2.470 95 V HA -0.088 nan 4.120 nan 0.000 0.276 95 V C -0.191 175.888 176.094 -0.025 0.000 1.040 95 V CA 1.161 63.449 62.300 -0.019 0.000 1.008 95 V CB 0.040 31.845 31.823 -0.031 0.000 0.990 95 V HN -0.235 8.297 8.190 0.005 -0.339 0.477 96 D N 3.956 124.339 120.400 -0.030 0.000 2.469 96 D HA -0.005 nan 4.640 nan 0.000 0.213 96 D C -0.282 175.988 176.300 -0.049 0.000 1.135 96 D CA 0.124 54.104 54.000 -0.034 0.000 0.834 96 D CB 0.764 41.548 40.800 -0.026 0.000 1.009 96 D HN 0.365 8.718 8.370 -0.027 0.000 0.507 97 E N -0.308 119.862 120.200 -0.051 0.000 2.227 97 E HA 0.064 nan 4.350 nan 0.000 0.268 97 E C -0.998 175.560 176.600 -0.070 0.000 0.990 97 E CA -1.000 55.370 56.400 -0.051 0.000 0.856 97 E CB 1.635 31.317 29.700 -0.031 0.000 1.159 97 E HN -0.617 7.714 8.360 -0.048 0.000 0.401 98 M N -2.772 116.807 119.600 -0.036 0.000 2.238 98 M HA 0.145 nan 4.480 nan 0.000 0.347 98 M C -0.144 176.119 176.300 -0.062 0.000 1.173 98 M CA 0.240 55.529 55.300 -0.018 0.000 1.147 98 M CB 0.805 33.523 32.600 0.195 0.000 1.547 98 M HN -0.094 8.186 8.290 -0.018 0.000 0.455 99 V N 4.286 124.077 119.914 -0.205 0.000 2.398 99 V HA 0.299 nan 4.120 nan 0.000 0.286 99 V C -0.953 175.126 176.094 -0.025 0.000 1.026 99 V CA -0.546 61.655 62.300 -0.164 0.000 0.868 99 V CB 0.674 32.298 31.823 -0.333 0.000 0.982 99 V HN 0.664 8.631 8.190 -0.372 0.000 0.443 100 T N 8.215 122.803 114.554 0.055 0.000 2.807 100 T HA 0.513 nan 4.350 nan 0.000 0.279 100 T C -0.959 173.792 174.700 0.084 0.000 0.993 100 T CA -0.789 61.378 62.100 0.112 0.000 0.970 100 T CB 1.059 70.007 68.868 0.134 0.000 0.950 100 T HN 0.213 8.476 8.240 0.038 0.000 0.441 101 V N 8.292 128.263 119.914 0.096 0.000 2.350 101 V HA 0.409 nan 4.120 nan 0.000 0.285 101 V C -1.594 174.519 176.094 0.032 0.000 1.014 101 V CA -1.048 61.287 62.300 0.058 0.000 0.831 101 V CB 1.185 33.051 31.823 0.073 0.000 1.000 101 V HN 1.106 9.372 8.190 0.126 0.000 0.433 102 R N 4.522 125.006 120.500 -0.026 0.000 2.758 102 R HA 0.494 nan 4.340 nan 0.000 0.265 102 R C -0.456 175.787 176.300 -0.095 0.000 1.016 102 R CA -1.339 54.712 56.100 -0.081 0.000 1.040 102 R CB 1.789 31.969 30.300 -0.200 0.000 1.152 102 R HN 0.303 8.551 8.270 -0.037 0.000 0.503 103 D N -2.378 117.962 120.400 -0.099 0.000 2.689 103 D HA -0.363 nan 4.640 nan 0.000 0.237 103 D C -0.231 176.048 176.300 -0.035 0.000 1.148 103 D CA 1.465 55.422 54.000 -0.072 0.000 0.656 103 D CB -1.586 39.152 40.800 -0.103 0.000 1.050 103 D HN 0.240 8.552 8.370 -0.097 0.000 0.426 104 I N -0.743 119.817 120.570 -0.017 0.000 2.533 104 I HA -0.049 nan 4.170 nan 0.000 0.284 104 I C 0.370 176.485 176.117 -0.003 0.000 1.109 104 I CA 0.503 61.800 61.300 -0.005 0.000 1.412 104 I CB 0.637 38.642 38.000 0.008 0.000 1.396 104 I HN -0.120 8.083 8.210 -0.012 0.000 0.543 105 T N 8.916 123.466 114.554 -0.006 0.000 2.888 105 T HA 0.145 nan 4.350 nan 0.000 0.301 105 T C -0.924 173.773 174.700 -0.005 0.000 1.001 105 T CA 0.747 62.844 62.100 -0.005 0.000 1.147 105 T CB -0.219 68.644 68.868 -0.009 0.000 0.931 105 T HN 0.294 8.529 8.240 -0.008 0.000 0.541 106 L N 7.530 128.750 121.223 -0.005 0.000 2.438 106 L HA 0.513 nan 4.340 nan 0.000 0.270 106 L C -2.398 174.459 176.870 -0.021 0.000 0.972 106 L CA -0.260 54.574 54.840 -0.009 0.000 0.831 106 L CB 3.877 45.936 42.059 -0.000 0.000 1.273 106 L HN 0.436 8.664 8.230 -0.003 0.000 0.405 107 T N 1.407 115.940 114.554 -0.035 0.000 2.881 107 T HA 0.544 nan 4.350 nan 0.000 0.291 107 T C -1.518 173.139 174.700 -0.071 0.000 0.990 107 T CA -1.544 60.526 62.100 -0.050 0.000 0.976 107 T CB 0.884 69.719 68.868 -0.055 0.000 0.970 107 T HN 0.130 8.348 8.240 -0.037 0.000 0.438 108 S N 2.944 118.597 115.700 -0.078 0.000 2.900 108 S HA 0.652 nan 4.470 nan 0.000 0.320 108 S C -1.788 172.753 174.600 -0.098 0.000 1.130 108 S CA -2.122 56.024 58.200 -0.089 0.000 0.863 108 S CB 1.802 64.962 63.200 -0.068 0.000 1.295 108 S HN 0.651 8.916 8.310 -0.075 0.000 0.596 109 T N 2.644 117.146 114.554 -0.087 0.000 2.937 109 T HA 0.544 nan 4.350 nan 0.000 0.297 109 T C -1.030 173.647 174.700 -0.037 0.000 0.991 109 T CA -0.032 62.021 62.100 -0.078 0.000 0.990 109 T CB 1.936 70.722 68.868 -0.137 0.000 0.991 109 T HN -0.057 8.140 8.240 -0.072 0.000 0.440 110 c N 6.211 124.832 118.600 0.034 0.000 2.619 110 c HA 0.344 nan 4.570 nan 0.000 0.389 110 c C 1.546 175.721 174.090 0.141 0.000 1.314 110 c CA -2.098 54.282 56.329 0.084 0.000 1.678 110 c CB -1.511 41.117 42.510 0.195 0.000 2.398 110 c HN 0.987 9.249 8.230 0.053 0.000 0.582 111 E N 6.056 126.309 120.200 0.088 0.000 2.331 111 E HA -0.461 nan 4.350 nan 0.000 0.199 111 E C 0.406 177.248 176.600 0.404 0.000 1.008 111 E CA 2.428 58.992 56.400 0.273 0.000 0.843 111 E CB -0.378 29.427 29.700 0.174 0.000 0.761 111 E HN 0.525 8.886 8.360 0.001 0.000 0.507 112 H N -2.919 116.235 119.070 0.141 0.000 2.529 112 H HA -0.027 nan 4.556 nan 0.000 0.277 112 H C 0.421 175.572 175.328 -0.295 0.000 0.999 112 H CA 1.067 57.066 56.048 -0.081 0.000 1.256 112 H CB 0.597 30.290 29.762 -0.114 0.000 1.402 112 H HN -0.041 8.247 8.280 0.121 0.065 0.566 113 H N -5.188 114.080 119.070 0.330 0.000 3.726 113 H HA 0.023 nan 4.556 nan 0.000 0.262 113 H C -0.769 174.780 175.328 0.369 0.000 1.181 113 H CA -0.561 55.640 56.048 0.255 0.000 1.143 113 H CB 1.849 31.733 29.762 0.203 0.000 1.627 113 H HN -0.614 7.884 8.280 0.422 0.035 0.750 114 F N -2.391 117.676 119.950 0.194 0.000 3.027 114 F HA -0.448 nan 4.527 nan 0.000 0.276 114 F C -1.067 174.837 175.800 0.173 0.000 0.967 114 F CA 1.150 59.254 58.000 0.174 0.000 0.929 114 F CB -2.381 36.715 39.000 0.161 0.000 0.873 114 F HN -0.185 8.545 8.300 0.717 0.000 0.787 115 V N -0.559 119.518 119.914 0.273 0.000 2.815 115 V HA 0.268 nan 4.120 nan 0.000 0.314 115 V C -0.589 175.576 176.094 0.117 0.000 1.064 115 V CA -1.568 60.845 62.300 0.188 0.000 0.952 115 V CB 3.955 35.907 31.823 0.215 0.000 1.020 115 V HN -0.592 7.773 8.190 0.292 0.000 0.439 116 T N 6.191 120.791 114.554 0.077 0.000 2.946 116 T HA 0.036 nan 4.350 nan 0.000 0.311 116 T C -0.714 174.069 174.700 0.139 0.000 1.063 116 T CA 1.923 64.053 62.100 0.049 0.000 1.139 116 T CB -0.132 68.696 68.868 -0.066 0.000 0.994 116 T HN 0.168 8.438 8.240 0.050 0.000 0.547 117 I N 5.957 126.533 120.570 0.010 0.000 2.410 117 I HA 0.422 nan 4.170 nan 0.000 0.286 117 I C -2.417 173.674 176.117 -0.044 0.000 1.009 117 I CA -0.683 60.539 61.300 -0.131 0.000 1.111 117 I CB 2.745 40.568 38.000 -0.296 0.000 1.262 117 I HN 0.375 8.568 8.210 -0.029 0.000 0.443 118 D N 7.939 128.351 120.400 0.021 0.000 2.492 118 D HA 0.753 nan 4.640 nan 0.000 0.248 118 D C -1.675 174.631 176.300 0.010 0.000 1.101 118 D CA -1.525 52.504 54.000 0.048 0.000 0.840 118 D CB 3.174 44.073 40.800 0.164 0.000 1.209 118 D HN 0.499 8.875 8.370 0.010 0.000 0.524 119 G N 3.620 112.419 108.800 -0.002 0.000 2.634 119 G HA2 0.667 nan 3.960 nan 0.000 0.309 119 G HA3 0.667 nan 3.960 nan 0.000 0.309 119 G C -2.989 171.916 174.900 0.007 0.000 1.299 119 G CA 0.292 45.395 45.100 0.003 0.000 0.798 119 G HN 0.713 9.000 8.290 -0.005 0.000 0.490 120 K N -1.920 118.487 120.400 0.012 0.000 2.464 120 K HA 0.800 nan 4.320 nan 0.000 0.253 120 K C -2.259 174.351 176.600 0.015 0.000 0.933 120 K CA -1.396 54.897 56.287 0.010 0.000 0.801 120 K CB 4.882 37.386 32.500 0.007 0.000 1.271 120 K HN 0.667 8.926 8.250 0.016 0.000 0.430 121 A N 2.206 125.036 122.820 0.017 0.000 2.340 121 A HA 0.880 nan 4.320 nan 0.000 0.331 121 A C -1.760 175.844 177.584 0.033 0.000 1.140 121 A CA -1.936 50.120 52.037 0.031 0.000 0.801 121 A CB 2.938 21.959 19.000 0.036 0.000 1.234 121 A HN 0.589 8.746 8.150 0.011 0.000 0.469 122 T N 4.079 118.670 114.554 0.063 0.000 2.809 122 T HA 0.635 nan 4.350 nan 0.000 0.284 122 T C -1.665 173.143 174.700 0.180 0.000 0.992 122 T CA -0.213 61.939 62.100 0.088 0.000 0.957 122 T CB 1.050 69.942 68.868 0.040 0.000 0.942 122 T HN 0.575 8.863 8.240 0.079 0.000 0.439 123 V N 6.751 126.750 119.914 0.142 0.000 2.680 123 V HA 0.986 nan 4.120 nan 0.000 0.309 123 V C -2.315 173.853 176.094 0.123 0.000 1.052 123 V CA -1.800 60.556 62.300 0.095 0.000 0.908 123 V CB 3.188 35.042 31.823 0.052 0.000 1.001 123 V HN 0.823 9.080 8.190 0.112 0.000 0.431 124 A N 4.817 127.624 122.820 -0.022 0.000 2.539 124 A HA 1.122 nan 4.320 nan 0.000 0.296 124 A C -3.012 174.552 177.584 -0.033 0.000 1.073 124 A CA -1.209 50.835 52.037 0.011 0.000 0.700 124 A CB 3.671 22.696 19.000 0.041 0.000 1.296 124 A HN 0.547 8.562 8.150 -0.226 0.000 0.405 125 Y N -4.019 116.290 120.300 0.015 0.000 2.624 125 Y HA 0.762 nan 4.550 nan 0.000 0.334 125 Y C -3.090 172.938 175.900 0.213 0.000 1.155 125 Y CA -1.787 56.387 58.100 0.123 0.000 1.046 125 Y CB 2.623 41.106 38.460 0.039 0.000 1.316 125 Y HN 0.479 8.796 8.280 0.062 0.000 0.457 126 I N 1.243 121.926 120.570 0.187 0.000 2.328 126 I HA 0.378 nan 4.170 nan 0.000 0.287 126 I C -2.028 174.127 176.117 0.064 0.000 1.012 126 I CA -3.359 57.935 61.300 -0.011 0.000 1.195 126 I CB 0.776 38.775 38.000 -0.002 0.000 1.350 126 I HN -0.081 8.371 8.210 0.403 0.000 0.464 127 P HA -0.111 nan 4.420 nan 0.000 0.264 127 P C -1.965 175.399 177.300 0.107 0.000 1.193 127 P CA 0.210 63.397 63.100 0.145 0.000 0.763 127 P CB 0.389 32.119 31.700 0.050 0.000 0.810 128 K N 3.662 124.141 120.400 0.130 0.000 3.533 128 K HA 0.089 nan 4.320 nan 0.000 0.215 128 K C 0.018 176.655 176.600 0.062 0.000 1.143 128 K CA 0.172 56.505 56.287 0.076 0.000 1.479 128 K CB 1.141 33.684 32.500 0.071 0.000 2.075 128 K HN 0.306 8.664 8.250 0.179 0.000 0.476 129 D N -2.982 117.452 120.400 0.058 0.000 2.271 129 D HA 0.193 nan 4.640 nan 0.000 0.206 129 D C -0.357 175.974 176.300 0.053 0.000 0.967 129 D CA 1.862 55.889 54.000 0.045 0.000 0.867 129 D CB 1.595 42.414 40.800 0.033 0.000 0.960 129 D HN 0.168 8.574 8.370 0.059 0.000 0.509 130 S N -3.525 112.218 115.700 0.071 0.000 2.595 130 S HA 0.598 nan 4.470 nan 0.000 0.281 130 S C -1.556 173.121 174.600 0.128 0.000 1.117 130 S CA -1.095 57.151 58.200 0.076 0.000 0.873 130 S CB 3.142 66.371 63.200 0.050 0.000 1.108 130 S HN -0.492 7.868 8.310 0.083 0.000 0.477 131 V N 0.548 120.537 119.914 0.124 0.000 2.513 131 V HA 0.538 nan 4.120 nan 0.000 0.299 131 V C -1.439 174.728 176.094 0.122 0.000 1.035 131 V CA -1.116 61.299 62.300 0.191 0.000 0.889 131 V CB 1.879 33.787 31.823 0.143 0.000 0.988 131 V HN 0.627 8.870 8.190 0.087 0.000 0.440 132 I N 5.866 126.505 120.570 0.116 0.000 2.566 132 I HA 0.506 nan 4.170 nan 0.000 0.303 132 I C -0.399 175.749 176.117 0.052 0.000 0.983 132 I CA -1.940 59.371 61.300 0.018 0.000 1.235 132 I CB 3.221 41.151 38.000 -0.116 0.000 1.386 132 I HN -0.137 8.218 8.210 0.243 0.000 0.494 133 G N 5.073 113.886 108.800 0.022 0.000 2.343 133 G HA2 -0.001 nan 3.960 nan 0.000 0.254 133 G HA3 -0.001 nan 3.960 nan 0.000 0.254 133 G C 0.353 175.268 174.900 0.025 0.000 1.277 133 G CA -0.388 44.727 45.100 0.025 0.000 0.909 133 G HN -0.212 8.082 8.290 0.007 0.000 0.502 134 L N 3.485 124.734 121.223 0.043 0.000 2.021 134 L HA -0.588 nan 4.340 nan 0.000 0.215 134 L C 1.825 178.706 176.870 0.018 0.000 1.074 134 L CA 3.301 58.169 54.840 0.046 0.000 0.760 134 L CB -0.277 41.810 42.059 0.046 0.000 0.889 134 L HN 0.310 8.569 8.230 0.048 0.000 0.433 135 S N -2.684 113.019 115.700 0.005 0.000 2.383 135 S HA -0.363 nan 4.470 nan 0.000 0.229 135 S C 1.974 176.558 174.600 -0.027 0.000 1.030 135 S CA 2.689 60.883 58.200 -0.011 0.000 1.002 135 S CB -0.703 62.489 63.200 -0.015 0.000 0.829 135 S HN 0.028 8.343 8.310 0.007 0.000 0.467 136 K N 1.222 121.602 120.400 -0.034 0.000 2.103 136 K HA -0.259 nan 4.320 nan 0.000 0.207 136 K C 2.179 178.742 176.600 -0.062 0.000 1.048 136 K CA 2.103 58.353 56.287 -0.062 0.000 0.930 136 K CB -0.863 31.602 32.500 -0.058 0.000 0.716 136 K HN -0.468 7.663 8.250 -0.022 0.106 0.444 137 I N -0.103 120.446 120.570 -0.035 0.000 2.179 137 I HA -0.549 nan 4.170 nan 0.000 0.242 137 I C 1.536 177.648 176.117 -0.007 0.000 1.088 137 I CA 3.753 65.041 61.300 -0.020 0.000 1.357 137 I CB -0.520 37.483 38.000 0.005 0.000 1.051 137 I HN -0.491 7.598 8.210 -0.022 0.108 0.409 138 N N -0.471 118.224 118.700 -0.008 0.000 2.104 138 N HA -0.359 nan 4.740 nan 0.000 0.190 138 N C 2.431 177.930 175.510 -0.017 0.000 1.024 138 N CA 3.742 56.788 53.050 -0.006 0.000 0.853 138 N CB -0.223 38.259 38.487 -0.010 0.000 1.008 138 N HN -0.716 7.659 8.380 -0.007 0.000 0.424 139 R N -0.167 120.304 120.500 -0.048 0.000 2.081 139 R HA -0.280 nan 4.340 nan 0.000 0.235 139 R C 2.431 178.674 176.300 -0.096 0.000 1.131 139 R CA 3.411 59.461 56.100 -0.083 0.000 0.960 139 R CB -0.182 30.041 30.300 -0.130 0.000 0.856 139 R HN -0.017 8.158 8.270 -0.050 0.066 0.436 140 I N -0.182 120.329 120.570 -0.098 0.000 2.226 140 I HA -0.467 nan 4.170 nan 0.000 0.245 140 I C 1.833 178.067 176.117 0.195 0.000 1.100 140 I CA 4.265 65.547 61.300 -0.030 0.000 1.374 140 I CB -0.300 37.722 38.000 0.038 0.000 1.057 140 I HN 0.122 8.275 8.210 -0.096 0.000 0.413 141 V N -0.117 119.876 119.914 0.132 0.000 2.287 141 V HA -0.567 nan 4.120 nan 0.000 0.248 141 V C 1.975 178.144 176.094 0.126 0.000 1.053 141 V CA 4.486 66.875 62.300 0.148 0.000 1.027 141 V CB -0.977 30.889 31.823 0.073 0.000 0.646 141 V HN -0.149 8.081 8.190 0.067 0.000 0.447 142 Q N -0.155 119.679 119.800 0.057 0.000 2.061 142 Q HA -0.408 nan 4.340 nan 0.000 0.204 142 Q C 1.939 177.940 176.000 0.003 0.000 0.984 142 Q CA 3.269 59.081 55.803 0.015 0.000 0.846 142 Q CB -0.006 28.725 28.738 -0.012 0.000 0.902 142 Q HN -0.246 8.045 8.270 0.036 0.000 0.421 143 F N 1.341 121.182 119.950 -0.182 0.000 2.027 143 F HA -0.457 nan 4.527 nan 0.000 0.297 143 F C 2.156 177.763 175.800 -0.322 0.000 1.129 143 F CA 3.732 61.528 58.000 -0.340 0.000 1.195 143 F CB 0.007 38.649 39.000 -0.597 0.000 0.960 143 F HN 0.016 8.370 8.300 0.089 0.000 0.485 144 F N -3.580 116.348 119.950 -0.038 0.000 2.451 144 F HA -0.332 nan 4.527 nan 0.000 0.299 144 F C 0.715 176.436 175.800 -0.132 0.000 1.101 144 F CA 2.641 60.563 58.000 -0.130 0.000 1.436 144 F CB -0.652 38.382 39.000 0.056 0.000 1.074 144 F HN -0.548 7.864 8.300 0.186 0.000 0.553 145 A N -2.991 119.855 122.820 0.043 0.000 1.968 145 A HA -0.114 nan 4.320 nan 0.000 0.217 145 A C 1.294 178.831 177.584 -0.079 0.000 1.169 145 A CA 1.496 53.530 52.037 -0.006 0.000 0.638 145 A CB 0.112 19.109 19.000 -0.005 0.000 0.812 145 A HN -0.465 7.583 8.150 0.062 0.139 0.446 146 Q N -1.578 118.131 119.800 -0.151 0.000 3.254 146 Q HA -0.048 nan 4.340 nan 0.000 0.315 146 Q C -1.418 174.495 176.000 -0.145 0.000 1.405 146 Q CA -0.786 54.910 55.803 -0.179 0.000 0.966 146 Q CB -2.101 26.510 28.738 -0.213 0.000 1.706 146 Q HN -0.287 7.759 8.270 -0.178 0.117 0.525 147 R N -0.965 119.508 120.500 -0.045 0.000 2.692 147 R HA 0.280 nan 4.340 nan 0.000 0.269 147 R C -3.184 173.133 176.300 0.028 0.000 1.030 147 R CA -2.664 53.444 56.100 0.014 0.000 0.882 147 R CB 2.336 32.586 30.300 -0.084 0.000 1.250 147 R HN -0.320 7.858 8.270 -0.049 0.063 0.465 148 P HA -0.076 nan 4.420 nan 0.000 0.270 148 P C -1.626 175.637 177.300 -0.062 0.000 1.242 148 P CA 0.127 63.117 63.100 -0.183 0.000 0.768 148 P CB 0.284 31.784 31.700 -0.334 0.000 0.820 149 Q N 4.250 124.029 119.800 -0.035 0.000 2.486 149 Q HA 0.432 nan 4.340 nan 0.000 0.274 149 Q C -1.640 174.347 176.000 -0.022 0.000 1.076 149 Q CA -2.038 53.758 55.803 -0.012 0.000 0.872 149 Q CB 4.668 33.405 28.738 -0.002 0.000 1.383 149 Q HN 0.836 9.080 8.270 -0.044 0.000 0.478 150 V N 0.898 120.807 119.914 -0.009 0.000 2.567 150 V HA 0.204 nan 4.120 nan 0.000 0.298 150 V C 0.152 176.264 176.094 0.030 0.000 1.047 150 V CA -0.846 61.440 62.300 -0.023 0.000 0.880 150 V CB 2.590 34.392 31.823 -0.034 0.000 1.009 150 V HN 0.211 8.406 8.190 0.008 0.000 0.429 151 Q N 7.734 127.585 119.800 0.086 0.000 2.173 151 Q HA -0.420 nan 4.340 nan 0.000 0.208 151 Q C 1.306 177.336 176.000 0.051 0.000 0.989 151 Q CA 3.766 59.623 55.803 0.089 0.000 0.872 151 Q CB 0.154 28.997 28.738 0.175 0.000 0.909 151 Q HN 0.676 9.036 8.270 0.150 0.000 0.420 152 E N -2.217 118.006 120.200 0.039 0.000 2.118 152 E HA -0.317 nan 4.350 nan 0.000 0.195 152 E C 2.483 179.093 176.600 0.016 0.000 0.992 152 E CA 3.457 59.872 56.400 0.025 0.000 0.804 152 E CB -0.838 28.875 29.700 0.022 0.000 0.741 152 E HN 0.481 8.847 8.360 0.039 0.017 0.458 153 R N -0.777 119.733 120.500 0.016 0.000 2.062 153 R HA -0.187 nan 4.340 nan 0.000 0.226 153 R C 2.074 178.371 176.300 -0.005 0.000 1.125 153 R CA 2.694 58.799 56.100 0.009 0.000 0.966 153 R CB 0.044 30.357 30.300 0.022 0.000 0.861 153 R HN -0.471 7.702 8.270 0.021 0.110 0.433 154 L N -0.996 120.232 121.223 0.009 0.000 1.997 154 L HA -0.446 nan 4.340 nan 0.000 0.216 154 L C 1.699 178.554 176.870 -0.025 0.000 1.074 154 L CA 3.657 58.503 54.840 0.009 0.000 0.763 154 L CB -0.544 41.533 42.059 0.030 0.000 0.890 154 L HN -0.014 8.228 8.230 0.020 0.000 0.434 155 T N 0.719 115.267 114.554 -0.010 0.000 2.684 155 T HA -0.397 nan 4.350 nan 0.000 0.267 155 T C 2.415 177.082 174.700 -0.055 0.000 1.036 155 T CA 4.849 66.938 62.100 -0.018 0.000 1.148 155 T CB -0.695 68.177 68.868 0.008 0.000 0.863 155 T HN -0.092 8.152 8.240 0.008 0.000 0.436 156 Q N 0.851 120.619 119.800 -0.053 0.000 2.050 156 Q HA -0.349 nan 4.340 nan 0.000 0.202 156 Q C 2.295 178.217 176.000 -0.129 0.000 0.980 156 Q CA 3.271 59.033 55.803 -0.069 0.000 0.840 156 Q CB -0.862 27.850 28.738 -0.043 0.000 0.898 156 Q HN -0.570 7.680 8.270 -0.032 0.000 0.424 157 Q N -0.291 119.399 119.800 -0.184 0.000 2.061 157 Q HA -0.337 nan 4.340 nan 0.000 0.204 157 Q C 2.635 178.294 176.000 -0.568 0.000 0.984 157 Q CA 3.274 58.846 55.803 -0.386 0.000 0.846 157 Q CB -0.052 28.406 28.738 -0.467 0.000 0.902 157 Q HN 0.111 8.303 8.270 -0.130 0.000 0.421 158 I N -0.533 119.782 120.570 -0.425 0.000 2.163 158 I HA -0.524 nan 4.170 nan 0.000 0.243 158 I C 1.883 177.902 176.117 -0.163 0.000 1.085 158 I CA 3.653 64.793 61.300 -0.266 0.000 1.347 158 I CB -0.391 37.565 38.000 -0.073 0.000 1.044 158 I HN -0.178 7.854 8.210 -0.296 0.000 0.408 159 L N -0.075 121.066 121.223 -0.137 0.000 1.971 159 L HA -0.409 nan 4.340 nan 0.000 0.215 159 L C 1.692 178.508 176.870 -0.090 0.000 1.072 159 L CA 3.706 58.483 54.840 -0.106 0.000 0.758 159 L CB -0.361 41.642 42.059 -0.094 0.000 0.889 159 L HN -0.373 7.776 8.230 -0.135 0.000 0.433 160 I N -1.846 118.664 120.570 -0.101 0.000 2.179 160 I HA -0.672 nan 4.170 nan 0.000 0.242 160 I C 1.583 177.678 176.117 -0.036 0.000 1.088 160 I CA 4.325 65.585 61.300 -0.067 0.000 1.357 160 I CB -0.647 37.312 38.000 -0.068 0.000 1.051 160 I HN -0.183 7.951 8.210 -0.126 0.000 0.409 161 A N 0.066 122.854 122.820 -0.053 0.000 1.892 161 A HA -0.368 nan 4.320 nan 0.000 0.218 161 A C 2.050 179.690 177.584 0.094 0.000 1.188 161 A CA 3.418 55.515 52.037 0.100 0.000 0.631 161 A CB -0.957 18.173 19.000 0.218 0.000 0.822 161 A HN 0.058 8.107 8.150 -0.169 0.000 0.447 162 L N -2.605 118.632 121.223 0.024 0.000 2.027 162 L HA -0.517 nan 4.340 nan 0.000 0.206 162 L C 2.424 179.270 176.870 -0.040 0.000 1.074 162 L CA 3.103 57.928 54.840 -0.025 0.000 0.745 162 L CB -0.406 41.608 42.059 -0.075 0.000 0.898 162 L HN -0.057 8.166 8.230 -0.011 0.000 0.433 163 Q N -1.323 118.460 119.800 -0.028 0.000 2.077 163 Q HA -0.462 nan 4.340 nan 0.000 0.206 163 Q C 2.750 178.747 176.000 -0.004 0.000 0.989 163 Q CA 3.724 59.520 55.803 -0.013 0.000 0.853 163 Q CB -0.201 28.531 28.738 -0.010 0.000 0.907 163 Q HN 0.155 8.405 8.270 -0.034 0.000 0.418 164 T N 1.968 116.525 114.554 0.004 0.000 2.652 164 T HA -0.261 nan 4.350 nan 0.000 0.267 164 T C 1.899 176.607 174.700 0.013 0.000 1.039 164 T CA 4.031 66.137 62.100 0.010 0.000 1.153 164 T CB -0.362 68.517 68.868 0.020 0.000 0.863 164 T HN -0.043 8.200 8.240 0.006 0.000 0.428 165 L N -0.806 120.434 121.223 0.027 0.000 2.093 165 L HA -0.256 nan 4.340 nan 0.000 0.208 165 L C 2.013 178.877 176.870 -0.010 0.000 1.085 165 L CA 2.844 57.699 54.840 0.025 0.000 0.755 165 L CB 0.123 42.217 42.059 0.058 0.000 0.904 165 L HN -0.288 7.968 8.230 0.044 0.000 0.435 166 L N -5.499 115.700 121.223 -0.040 0.000 2.418 166 L HA -0.005 nan 4.340 nan 0.000 0.218 166 L C 0.935 177.807 176.870 0.004 0.000 1.125 166 L CA 0.293 55.103 54.840 -0.050 0.000 0.835 166 L CB 0.353 42.335 42.059 -0.129 0.000 0.953 166 L HN 0.050 8.252 8.230 -0.046 0.000 0.454 167 G N -0.728 108.077 108.800 0.007 0.000 2.272 167 G HA2 -0.450 nan 3.960 nan 0.000 0.280 167 G HA3 -0.450 nan 3.960 nan 0.000 0.280 167 G C -1.464 173.455 174.900 0.031 0.000 1.067 167 G CA 0.828 45.938 45.100 0.017 0.000 0.902 167 G HN -0.121 8.136 8.290 -0.000 0.033 0.500 168 T N -1.377 113.200 114.554 0.038 0.000 3.041 168 T HA 0.186 nan 4.350 nan 0.000 0.321 168 T C -2.201 172.533 174.700 0.058 0.000 1.184 168 T CA -0.906 61.230 62.100 0.060 0.000 1.050 168 T CB 2.855 71.788 68.868 0.108 0.000 1.159 168 T HN -0.700 7.555 8.240 0.026 0.000 0.469 169 N N 0.157 118.890 118.700 0.055 0.000 2.422 169 N HA -0.064 nan 4.740 nan 0.000 0.181 169 N C -0.216 175.354 175.510 0.100 0.000 1.080 169 N CA 0.453 53.534 53.050 0.053 0.000 0.893 169 N CB 0.314 38.822 38.487 0.035 0.000 0.973 169 N HN 0.337 8.746 8.380 0.048 0.000 0.456 170 N N 0.714 119.500 118.700 0.143 0.000 2.971 170 N HA -0.019 nan 4.740 nan 0.000 0.294 170 N C -2.156 173.591 175.510 0.395 0.000 1.210 170 N CA 0.356 53.571 53.050 0.275 0.000 1.157 170 N CB -1.114 37.476 38.487 0.170 0.000 1.450 170 N HN -0.119 8.271 8.380 0.115 0.058 0.527 171 V N 0.448 120.484 119.914 0.204 0.000 3.007 171 V HA 0.798 nan 4.120 nan 0.000 0.311 171 V C -2.470 173.338 176.094 -0.476 0.000 1.120 171 V CA -1.321 60.924 62.300 -0.091 0.000 0.980 171 V CB 4.517 36.306 31.823 -0.058 0.000 1.033 171 V HN -0.040 8.218 8.190 0.177 0.038 0.429 172 A N 3.689 125.984 122.820 -0.874 0.000 2.486 172 A HA 0.954 nan 4.320 nan 0.000 0.300 172 A C -2.736 174.449 177.584 -0.666 0.000 1.048 172 A CA -1.104 50.294 52.037 -1.066 0.000 0.696 172 A CB 3.426 21.039 19.000 -2.311 0.000 1.278 172 A HN 0.618 8.311 8.150 -0.762 0.000 0.405 173 V N 1.669 121.393 119.914 -0.316 0.000 2.686 173 V HA 0.691 nan 4.120 nan 0.000 0.306 173 V C -2.172 173.983 176.094 0.103 0.000 1.065 173 V CA -0.704 61.565 62.300 -0.053 0.000 0.894 173 V CB 3.305 35.095 31.823 -0.055 0.000 1.004 173 V HN 0.736 8.757 8.190 -0.281 0.000 0.424 174 S N 4.547 120.375 115.700 0.213 0.000 2.532 174 S HA 0.980 nan 4.470 nan 0.000 0.299 174 S C -1.909 172.749 174.600 0.097 0.000 1.105 174 S CA -2.186 56.119 58.200 0.175 0.000 1.018 174 S CB 1.949 65.264 63.200 0.191 0.000 1.021 174 S HN 0.663 9.114 8.310 0.234 0.000 0.483 175 I N 6.062 126.674 120.570 0.070 0.000 2.466 175 I HA 0.535 nan 4.170 nan 0.000 0.289 175 I C -2.690 173.458 176.117 0.052 0.000 1.026 175 I CA -0.673 60.658 61.300 0.052 0.000 1.078 175 I CB 3.590 41.618 38.000 0.047 0.000 1.249 175 I HN 0.976 9.229 8.210 0.072 0.000 0.429 176 D N 7.326 127.752 120.400 0.043 0.000 2.408 176 D HA 0.719 nan 4.640 nan 0.000 0.243 176 D C -2.569 173.756 176.300 0.041 0.000 1.075 176 D CA -1.465 52.562 54.000 0.045 0.000 0.832 176 D CB 3.404 44.226 40.800 0.036 0.000 1.162 176 D HN 0.364 8.755 8.370 0.035 0.000 0.515 177 A N 3.860 126.716 122.820 0.059 0.000 2.587 177 A HA 0.879 nan 4.320 nan 0.000 0.293 177 A C -2.681 174.943 177.584 0.067 0.000 1.087 177 A CA -1.046 51.008 52.037 0.030 0.000 0.692 177 A CB 4.287 23.265 19.000 -0.037 0.000 1.291 177 A HN 0.831 9.033 8.150 0.086 0.000 0.407 178 V N 0.097 120.006 119.914 -0.009 0.000 2.435 178 V HA 0.364 nan 4.120 nan 0.000 0.290 178 V C -1.126 174.900 176.094 -0.113 0.000 1.030 178 V CA -1.022 61.251 62.300 -0.045 0.000 0.881 178 V CB 1.719 33.446 31.823 -0.160 0.000 0.983 178 V HN 0.566 8.624 8.190 -0.036 0.111 0.445 179 H N 6.321 125.294 119.070 -0.161 0.000 2.556 179 H HA 0.423 nan 4.556 nan 0.000 0.310 179 H C 0.704 175.930 175.328 -0.169 0.000 1.057 179 H CA -1.018 54.979 56.048 -0.086 0.000 1.264 179 H CB 1.162 30.910 29.762 -0.025 0.000 1.404 179 H HN 0.416 8.784 8.280 0.146 0.000 0.462 180 Y N 3.969 124.316 120.300 0.078 0.000 2.616 180 Y HA -0.203 nan 4.550 nan 0.000 0.296 180 Y C 1.663 177.593 175.900 0.051 0.000 1.154 180 Y CA 3.585 61.716 58.100 0.052 0.000 1.325 180 Y CB -0.616 37.859 38.460 0.026 0.000 1.007 180 Y HN 0.643 9.100 8.280 0.296 0.000 0.542 181 c N 0.096 118.806 118.600 0.183 0.000 2.422 181 c HA -0.315 nan 4.570 nan 0.000 0.279 181 c C 1.245 175.349 174.090 0.023 0.000 1.305 181 c CA 4.729 61.123 56.329 0.110 0.000 1.757 181 c CB -1.770 40.879 42.510 0.232 0.000 1.962 181 c HN 0.435 8.741 8.230 0.227 0.061 0.499 182 V N -0.796 119.143 119.914 0.042 0.000 2.672 182 V HA -0.189 nan 4.120 nan 0.000 0.242 182 V C 1.619 177.698 176.094 -0.026 0.000 1.059 182 V CA 3.756 66.054 62.300 -0.004 0.000 1.081 182 V CB -0.176 31.636 31.823 -0.018 0.000 0.752 182 V HN -0.110 7.980 8.190 0.079 0.147 0.472 183 K N 0.021 120.386 120.400 -0.058 0.000 2.021 183 K HA -0.191 nan 4.320 nan 0.000 0.205 183 K C 1.405 178.021 176.600 0.027 0.000 1.047 183 K CA 3.087 59.332 56.287 -0.070 0.000 0.943 183 K CB 0.235 32.587 32.500 -0.247 0.000 0.725 183 K HN 0.048 8.249 8.250 -0.082 0.000 0.439 184 A N -2.730 120.162 122.820 0.120 0.000 2.167 184 A HA -0.057 nan 4.320 nan 0.000 0.214 184 A C -0.653 176.973 177.584 0.070 0.000 1.151 184 A CA 1.255 53.384 52.037 0.153 0.000 0.735 184 A CB 0.547 19.698 19.000 0.251 0.000 0.802 184 A HN -0.281 7.838 8.150 0.144 0.118 0.467 185 R N -5.543 114.974 120.500 0.029 0.000 2.826 185 R HA 0.056 nan 4.340 nan 0.000 0.269 185 R C -0.805 175.475 176.300 -0.032 0.000 1.031 185 R CA -0.459 55.637 56.100 -0.007 0.000 0.900 185 R CB 1.842 32.127 30.300 -0.025 0.000 1.318 185 R HN -0.862 7.380 8.270 0.024 0.042 0.447 186 G N 1.368 110.144 108.800 -0.039 0.000 2.565 186 G HA2 -0.363 nan 3.960 nan 0.000 0.295 186 G HA3 -0.363 nan 3.960 nan 0.000 0.295 186 G C 0.352 175.245 174.900 -0.011 0.000 1.165 186 G CA 1.113 46.194 45.100 -0.032 0.000 0.977 186 G HN 0.231 8.502 8.290 -0.033 0.000 0.546 187 I N 4.275 124.840 120.570 -0.009 0.000 2.676 187 I HA -0.193 nan 4.170 nan 0.000 0.259 187 I C -0.547 175.566 176.117 -0.005 0.000 1.194 187 I CA -0.119 61.179 61.300 -0.004 0.000 1.473 187 I CB 0.063 38.061 38.000 -0.003 0.000 1.096 187 I HN 0.071 8.274 8.210 -0.012 0.000 0.443 188 R N -1.721 118.775 120.500 -0.007 0.000 3.264 188 R HA -0.331 nan 4.340 nan 0.000 0.251 188 R C -1.302 174.992 176.300 -0.010 0.000 0.971 188 R CA 0.509 56.607 56.100 -0.004 0.000 0.658 188 R CB -2.640 27.663 30.300 0.005 0.000 1.095 188 R HN -0.489 7.741 8.270 -0.011 0.034 0.443 189 D N -0.157 120.231 120.400 -0.020 0.000 2.336 189 D HA 0.044 nan 4.640 nan 0.000 0.249 189 D C -0.566 175.712 176.300 -0.036 0.000 1.213 189 D CA -0.010 53.976 54.000 -0.024 0.000 0.870 189 D CB 0.711 41.495 40.800 -0.026 0.000 1.076 189 D HN -0.560 7.797 8.370 -0.023 0.000 0.483 190 A N 4.430 127.235 122.820 -0.026 0.000 2.206 190 A HA 0.077 nan 4.320 nan 0.000 0.211 190 A C 0.712 178.274 177.584 -0.036 0.000 1.158 190 A CA 1.571 53.590 52.037 -0.030 0.000 0.761 190 A CB 0.711 19.706 19.000 -0.009 0.000 0.801 190 A HN 0.348 8.487 8.150 -0.017 0.000 0.473 191 T N -6.950 107.585 114.554 -0.033 0.000 2.964 191 T HA 0.197 nan 4.350 nan 0.000 0.249 191 T C 0.656 175.338 174.700 -0.030 0.000 1.000 191 T CA -0.350 61.732 62.100 -0.029 0.000 0.992 191 T CB 0.826 69.682 68.868 -0.019 0.000 1.087 191 T HN -0.441 8.005 8.240 -0.029 -0.224 0.489 192 S N 4.410 120.091 115.700 -0.032 0.000 2.568 192 S HA -0.055 nan 4.470 nan 0.000 0.282 192 S C -0.702 173.883 174.600 -0.024 0.000 1.338 192 S CA 0.412 58.596 58.200 -0.027 0.000 1.045 192 S CB 0.835 64.018 63.200 -0.029 0.000 0.873 192 S HN -0.422 8.166 8.310 -0.035 -0.299 0.516 193 A N 2.051 124.868 122.820 -0.006 0.000 2.539 193 A HA 0.500 nan 4.320 nan 0.000 0.296 193 A C -1.202 176.397 177.584 0.025 0.000 1.073 193 A CA -0.387 51.662 52.037 0.019 0.000 0.700 193 A CB 2.519 21.530 19.000 0.019 0.000 1.296 193 A HN 0.066 8.212 8.150 -0.006 0.000 0.405 194 T N 3.255 117.845 114.554 0.059 0.000 2.859 194 T HA 0.329 nan 4.350 nan 0.000 0.281 194 T C -1.054 173.683 174.700 0.062 0.000 1.005 194 T CA -0.465 61.659 62.100 0.040 0.000 1.025 194 T CB 1.831 70.703 68.868 0.006 0.000 0.977 194 T HN 0.456 8.765 8.240 0.115 0.000 0.458 195 T N 5.856 120.436 114.554 0.043 0.000 2.841 195 T HA 0.673 nan 4.350 nan 0.000 0.285 195 T C -1.131 173.597 174.700 0.047 0.000 0.991 195 T CA -0.403 61.725 62.100 0.047 0.000 0.966 195 T CB 1.665 70.555 68.868 0.036 0.000 0.962 195 T HN 0.265 8.522 8.240 0.029 0.000 0.438 196 T N 1.823 116.411 114.554 0.055 0.000 2.893 196 T HA 0.573 nan 4.350 nan 0.000 0.293 196 T C -2.025 172.713 174.700 0.065 0.000 1.027 196 T CA -1.462 60.670 62.100 0.053 0.000 0.988 196 T CB 2.260 71.158 68.868 0.050 0.000 1.043 196 T HN 0.634 8.910 8.240 0.060 0.000 0.461 197 T N -2.648 111.948 114.554 0.069 0.000 2.909 197 T HA 0.794 nan 4.350 nan 0.000 0.299 197 T C -1.573 173.161 174.700 0.056 0.000 1.073 197 T CA -2.268 59.887 62.100 0.092 0.000 0.999 197 T CB 2.280 71.239 68.868 0.150 0.000 1.098 197 T HN -0.066 8.210 8.240 0.060 0.000 0.477 198 S N 1.436 117.152 115.700 0.026 0.000 2.594 198 S HA 0.365 nan 4.470 nan 0.000 0.296 198 S C -1.880 172.686 174.600 -0.057 0.000 1.124 198 S CA -0.920 57.274 58.200 -0.010 0.000 1.011 198 S CB 1.895 65.079 63.200 -0.027 0.000 1.016 198 S HN 1.003 9.329 8.310 0.027 0.000 0.485 199 L N 3.362 124.565 121.223 -0.033 0.000 2.346 199 L HA 0.801 nan 4.340 nan 0.000 0.276 199 L C -1.078 175.791 176.870 -0.001 0.000 1.006 199 L CA -0.986 53.825 54.840 -0.049 0.000 0.817 199 L CB 2.195 44.276 42.059 0.037 0.000 1.272 199 L HN 0.401 8.630 8.230 -0.002 0.000 0.421 200 G N -0.691 108.120 108.800 0.017 0.000 2.537 200 G HA2 0.495 nan 3.960 nan 0.000 0.308 200 G HA3 0.495 nan 3.960 nan 0.000 0.308 200 G C -1.287 173.694 174.900 0.134 0.000 1.237 200 G CA -1.766 43.366 45.100 0.054 0.000 0.968 200 G HN 0.343 8.621 8.290 -0.020 0.000 0.481 201 G N 0.768 109.616 108.800 0.080 0.000 2.614 201 G HA2 -0.493 nan 3.960 nan 0.000 0.303 201 G HA3 -0.493 nan 3.960 nan 0.000 0.303 201 G C 1.184 176.097 174.900 0.021 0.000 1.270 201 G CA 1.047 46.182 45.100 0.057 0.000 0.988 201 G HN 0.104 8.424 8.290 0.051 0.000 0.551 202 L N 2.215 123.401 121.223 -0.062 0.000 2.127 202 L HA -0.415 nan 4.340 nan 0.000 0.211 202 L C 2.564 179.318 176.870 -0.195 0.000 1.089 202 L CA 2.785 57.522 54.840 -0.173 0.000 0.757 202 L CB -0.163 41.717 42.059 -0.298 0.000 0.899 202 L HN 0.357 8.995 8.230 -0.057 -0.442 0.434 203 F N -3.127 116.786 119.950 -0.060 0.000 2.408 203 F HA -0.378 nan 4.527 nan 0.000 0.300 203 F C 1.443 177.211 175.800 -0.052 0.000 1.090 203 F CA 3.453 61.409 58.000 -0.073 0.000 1.427 203 F CB -0.722 38.178 39.000 -0.166 0.000 1.070 203 F HN -0.495 7.793 8.300 0.030 0.029 0.549 204 K N -1.590 118.871 120.400 0.102 0.000 2.306 204 K HA -0.009 nan 4.320 nan 0.000 0.200 204 K C 1.916 178.519 176.600 0.005 0.000 1.083 204 K CA 1.719 58.038 56.287 0.053 0.000 0.959 204 K CB 0.778 33.307 32.500 0.048 0.000 0.994 204 K HN -0.281 7.853 8.250 0.083 0.166 0.492 205 S N 0.398 116.091 115.700 -0.012 0.000 2.335 205 S HA -0.160 nan 4.470 nan 0.000 0.216 205 S C 0.372 174.941 174.600 -0.053 0.000 1.032 205 S CA 2.903 61.085 58.200 -0.030 0.000 1.000 205 S CB 0.389 63.569 63.200 -0.033 0.000 0.928 205 S HN -0.190 8.118 8.310 -0.004 0.000 0.434 206 S N 2.424 118.077 115.700 -0.078 0.000 2.430 206 S HA 0.007 nan 4.470 nan 0.000 0.282 206 S C 0.333 174.862 174.600 -0.118 0.000 1.186 206 S CA -0.677 57.465 58.200 -0.095 0.000 1.060 206 S CB 0.201 63.329 63.200 -0.120 0.000 0.966 206 S HN -0.375 7.772 8.310 -0.089 0.110 0.501 207 Q N 9.281 129.003 119.800 -0.130 0.000 2.170 207 Q HA -0.367 nan 4.340 nan 0.000 0.203 207 Q C 1.447 177.309 176.000 -0.231 0.000 0.976 207 Q CA 3.485 59.141 55.803 -0.244 0.000 0.858 207 Q CB -0.162 28.472 28.738 -0.174 0.000 0.907 207 Q HN 0.856 9.070 8.270 -0.094 0.000 0.433 208 N N -0.799 117.845 118.700 -0.093 0.000 2.058 208 N HA -0.259 nan 4.740 nan 0.000 0.191 208 N C 2.005 177.503 175.510 -0.020 0.000 1.037 208 N CA 3.369 56.404 53.050 -0.025 0.000 0.848 208 N CB -0.234 38.237 38.487 -0.026 0.000 1.021 208 N HN -0.127 8.177 8.380 -0.084 0.025 0.422 209 T N 3.232 117.738 114.554 -0.081 0.000 2.777 209 T HA -0.284 nan 4.350 nan 0.000 0.266 209 T C 1.818 176.530 174.700 0.020 0.000 1.040 209 T CA 4.245 66.272 62.100 -0.120 0.000 1.141 209 T CB -0.452 68.220 68.868 -0.327 0.000 0.868 209 T HN -0.517 7.658 8.240 -0.108 0.000 0.444 210 R N 1.677 122.182 120.500 0.009 0.000 2.080 210 R HA -0.471 nan 4.340 nan 0.000 0.236 210 R C 1.934 178.381 176.300 0.245 0.000 1.137 210 R CA 3.805 59.987 56.100 0.137 0.000 0.943 210 R CB -0.058 30.206 30.300 -0.060 0.000 0.846 210 R HN 0.222 8.443 8.270 -0.083 0.000 0.431 211 H N -1.637 117.521 119.070 0.146 0.000 2.423 211 H HA -0.249 nan 4.556 nan 0.000 0.297 211 H C 2.719 178.115 175.328 0.113 0.000 1.075 211 H CA 2.644 58.759 56.048 0.111 0.000 1.342 211 H CB -0.007 29.793 29.762 0.063 0.000 1.395 211 H HN 0.063 8.290 8.280 -0.088 0.000 0.530 212 E N 0.252 120.598 120.200 0.243 0.000 2.077 212 E HA -0.417 nan 4.350 nan 0.000 0.193 212 E C 2.170 178.911 176.600 0.235 0.000 0.989 212 E CA 2.903 59.416 56.400 0.188 0.000 0.800 212 E CB -0.161 29.628 29.700 0.149 0.000 0.746 212 E HN -0.481 8.004 8.360 0.208 0.000 0.452 213 F N 0.956 121.029 119.950 0.207 0.000 2.084 213 F HA -0.320 nan 4.527 nan 0.000 0.296 213 F C 1.213 177.095 175.800 0.138 0.000 1.111 213 F CA 2.978 61.106 58.000 0.213 0.000 1.224 213 F CB 0.299 39.493 39.000 0.324 0.000 0.991 213 F HN -0.476 8.122 8.300 0.496 0.000 0.471 214 L N -2.771 118.468 121.223 0.027 0.000 2.081 214 L HA -0.457 nan 4.340 nan 0.000 0.212 214 L C 1.807 178.596 176.870 -0.134 0.000 1.080 214 L CA 2.765 57.541 54.840 -0.107 0.000 0.754 214 L CB -0.517 41.628 42.059 0.143 0.000 0.893 214 L HN -0.050 8.399 8.230 0.364 0.000 0.433 215 R N -2.276 118.198 120.500 -0.042 0.000 2.096 215 R HA -0.219 nan 4.340 nan 0.000 0.235 215 R C 0.815 177.063 176.300 -0.087 0.000 1.127 215 R CA 2.185 58.254 56.100 -0.051 0.000 0.968 215 R CB 0.252 30.549 30.300 -0.005 0.000 0.861 215 R HN 0.097 8.279 8.270 0.040 0.113 0.440 216 A N -1.790 120.968 122.820 -0.104 0.000 2.016 216 A HA -0.031 nan 4.320 nan 0.000 0.217 216 A C -0.193 177.325 177.584 -0.110 0.000 1.162 216 A CA 1.124 53.116 52.037 -0.074 0.000 0.662 216 A CB 0.656 19.640 19.000 -0.025 0.000 0.812 216 A HN -0.532 7.446 8.150 -0.101 0.111 0.450 217 V N -1.513 118.222 119.914 -0.299 0.000 2.694 217 V HA -0.266 nan 4.120 nan 0.000 0.306 217 V C 0.347 176.388 176.094 -0.089 0.000 1.054 217 V CA 1.126 63.259 62.300 -0.277 0.000 1.161 217 V CB -0.867 30.709 31.823 -0.411 0.000 0.916 217 V HN -0.511 7.307 8.190 -0.412 0.126 0.490 218 R N 5.734 126.231 120.500 -0.005 0.000 1.041 218 R HA -0.376 nan 4.340 nan 0.000 0.426 218 R C -1.932 174.459 176.300 0.152 0.000 1.363 218 R CA 0.434 56.565 56.100 0.052 0.000 1.277 218 R CB 0.083 30.379 30.300 -0.007 0.000 3.597 218 R HN 0.476 8.725 8.270 -0.035 0.000 0.505 219 H N 1.692 120.661 119.070 -0.169 0.000 3.766 219 H HA 0.306 nan 4.556 nan 0.000 0.346 219 H C -1.427 173.738 175.328 -0.273 0.000 1.689 219 H CA -1.372 54.508 56.048 -0.281 0.000 1.205 219 H CB 3.463 33.137 29.762 -0.147 0.000 1.575 219 H HN 0.329 8.674 8.280 0.108 0.000 0.704 220 H N -0.159 118.982 119.070 0.118 0.000 2.637 220 H HA 0.196 nan 4.556 nan 0.000 0.363 220 H C -0.887 174.474 175.328 0.055 0.000 1.131 220 H CA -0.805 55.276 56.048 0.054 0.000 1.183 220 H CB 2.321 32.094 29.762 0.017 0.000 1.637 220 H HN 0.081 8.411 8.280 0.084 0.000 0.531 221 N N 0.000 118.803 118.700 0.171 0.000 1.763 221 N HA 0.000 nan 4.740 nan 0.000 0.220 221 N CA 0.000 53.108 53.050 0.097 0.000 0.885 221 N CB 0.000 38.535 38.487 0.080 0.000 1.341 221 N HN 0.000 8.485 8.380 0.176 0.000 0.667