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 1fbx_1_C 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 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.106 63.100 0.010 0.000 0.800 1 P CB 0.000 31.707 31.700 0.012 0.000 0.726 2 S N 1.488 117.195 115.700 0.012 0.000 6.019 2 S HA 0.356 4.826 4.470 0.000 0.000 0.113 2 S C -0.791 173.820 174.600 0.017 0.000 1.136 2 S CA 0.048 58.257 58.200 0.015 0.000 1.404 2 S CB -0.154 63.052 63.200 0.010 0.000 2.048 2 S HN 0.246 nan 8.310 nan 0.000 0.602 3 L N 1.956 123.181 121.223 0.003 0.000 2.256 3 L HA 0.743 5.083 4.340 0.000 0.000 0.261 3 L C -0.350 176.510 176.870 -0.016 0.000 1.022 3 L CA -0.697 54.140 54.840 -0.005 0.000 0.828 3 L CB 2.018 44.056 42.059 -0.034 0.000 1.374 3 L HN 0.569 nan 8.230 nan 0.000 0.436 4 S N -1.305 114.377 115.700 -0.030 0.000 2.607 4 S HA 0.404 4.874 4.470 0.000 0.000 0.303 4 S C 0.462 175.020 174.600 -0.069 0.000 1.086 4 S CA -0.812 57.368 58.200 -0.032 0.000 0.995 4 S CB 2.125 65.323 63.200 -0.003 0.000 1.084 4 S HN 0.621 nan 8.310 nan 0.000 0.507 5 K N 1.151 121.521 120.400 -0.051 0.000 2.030 5 K HA -0.247 4.073 4.320 0.000 0.000 0.222 5 K C 1.841 178.380 176.600 -0.102 0.000 1.056 5 K CA 2.534 58.785 56.287 -0.061 0.000 0.957 5 K CB -0.464 32.014 32.500 -0.037 0.000 0.727 5 K HN 0.704 nan 8.250 nan 0.000 0.452 6 E N 0.374 120.514 120.200 -0.101 0.000 2.051 6 E HA -0.165 4.185 4.350 0.000 0.000 0.192 6 E C 1.963 178.312 176.600 -0.419 0.000 0.991 6 E CA 1.329 57.629 56.400 -0.166 0.000 0.799 6 E CB -0.314 29.360 29.700 -0.044 0.000 0.748 6 E HN 0.394 nan 8.360 nan 0.000 0.449 7 A N 1.170 123.705 122.820 -0.476 0.000 1.892 7 A HA -0.206 4.114 4.320 0.000 0.000 0.218 7 A C 2.392 179.656 177.584 -0.533 0.000 1.188 7 A CA 2.275 53.883 52.037 -0.714 0.000 0.631 7 A CB -1.017 17.807 19.000 -0.294 0.000 0.822 7 A HN 0.304 nan 8.150 nan 0.000 0.447 8 A N -0.757 121.875 122.820 -0.313 0.000 1.930 8 A HA 0.064 4.384 4.320 0.000 0.000 0.217 8 A C 2.188 179.653 177.584 -0.198 0.000 1.175 8 A CA 1.268 53.168 52.037 -0.228 0.000 0.627 8 A CB -0.507 18.413 19.000 -0.134 0.000 0.815 8 A HN 0.473 nan 8.150 nan 0.000 0.443 9 L N -0.448 120.661 121.223 -0.190 0.000 1.989 9 L HA -0.202 4.138 4.340 0.000 0.000 0.211 9 L C 2.607 179.389 176.870 -0.147 0.000 1.071 9 L CA 1.602 56.357 54.840 -0.142 0.000 0.749 9 L CB -0.547 41.444 42.059 -0.114 0.000 0.890 9 L HN 0.276 nan 8.230 nan 0.000 0.431 10 V N -0.658 119.141 119.914 -0.193 0.000 2.287 10 V HA -0.365 3.755 4.120 0.000 0.000 0.248 10 V C 2.451 178.514 176.094 -0.052 0.000 1.053 10 V CA 2.276 64.521 62.300 -0.091 0.000 1.027 10 V CB -0.857 30.899 31.823 -0.112 0.000 0.646 10 V HN 0.552 nan 8.190 nan 0.000 0.447 11 H N 0.523 119.380 119.070 -0.355 0.000 2.319 11 H HA -0.178 4.378 4.556 0.000 0.000 0.299 11 H C 2.258 177.477 175.328 -0.183 0.000 1.092 11 H CA 2.393 58.195 56.048 -0.410 0.000 1.302 11 H CB -0.145 29.102 29.762 -0.857 0.000 1.373 11 H HN 0.546 nan 8.280 nan 0.000 0.497 12 E N -0.096 119.910 120.200 -0.324 0.000 2.023 12 E HA -0.196 4.154 4.350 0.000 0.000 0.196 12 E C 2.437 178.914 176.600 -0.204 0.000 1.003 12 E CA 0.967 57.189 56.400 -0.297 0.000 0.809 12 E CB -0.329 29.269 29.700 -0.171 0.000 0.755 12 E HN 0.600 nan 8.360 nan 0.000 0.449 13 A N 1.101 123.844 122.820 -0.128 0.000 1.997 13 A HA -0.225 4.095 4.320 0.000 0.000 0.221 13 A C 2.157 179.700 177.584 -0.068 0.000 1.172 13 A CA 1.346 53.337 52.037 -0.078 0.000 0.645 13 A CB -0.661 18.311 19.000 -0.048 0.000 0.813 13 A HN 0.159 nan 8.150 nan 0.000 0.454 14 L N -1.077 120.107 121.223 -0.064 0.000 2.068 14 L HA -0.111 4.229 4.340 0.000 0.000 0.204 14 L C 2.549 179.380 176.870 -0.065 0.000 1.076 14 L CA 1.017 55.839 54.840 -0.029 0.000 0.753 14 L CB -0.617 41.484 42.059 0.071 0.000 0.910 14 L HN 0.249 nan 8.230 nan 0.000 0.439 15 V N 0.392 120.217 119.914 -0.149 0.000 2.332 15 V HA -0.311 3.809 4.120 0.000 0.000 0.248 15 V C 2.807 178.844 176.094 -0.095 0.000 1.055 15 V CA 1.806 64.021 62.300 -0.141 0.000 1.038 15 V CB -1.011 30.664 31.823 -0.246 0.000 0.651 15 V HN 0.482 nan 8.190 nan 0.000 0.450 16 A N 0.167 122.926 122.820 -0.103 0.000 1.892 16 A HA -0.261 4.059 4.320 0.000 0.000 0.218 16 A C 2.249 179.804 177.584 -0.049 0.000 1.188 16 A CA 2.166 54.161 52.037 -0.070 0.000 0.631 16 A CB -0.473 18.485 19.000 -0.069 0.000 0.822 16 A HN 0.476 nan 8.150 nan 0.000 0.447 17 R N -1.280 119.193 120.500 -0.045 0.000 2.313 17 R HA 0.259 4.599 4.340 0.000 0.000 0.199 17 R C 1.214 177.499 176.300 -0.025 0.000 0.958 17 R CA 0.770 56.851 56.100 -0.032 0.000 1.047 17 R CB -0.346 29.936 30.300 -0.030 0.000 0.955 17 R HN 0.795 nan 8.270 nan 0.000 0.481 18 G N 0.237 109.021 108.800 -0.026 0.000 2.198 18 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 18 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 18 G C 0.411 175.307 174.900 -0.006 0.000 1.025 18 G CA 0.279 45.370 45.100 -0.015 0.000 0.769 18 G HN 0.388 nan 8.290 nan 0.000 0.507 19 L N -0.631 120.588 121.223 -0.007 0.000 2.693 19 L HA 0.282 4.622 4.340 0.000 0.000 0.235 19 L C 1.343 178.231 176.870 0.029 0.000 1.127 19 L CA -0.409 54.431 54.840 -0.001 0.000 0.914 19 L CB 0.114 42.160 42.059 -0.022 0.000 1.193 19 L HN 0.150 nan 8.230 nan 0.000 0.502 20 E N 0.632 120.865 120.200 0.056 0.000 2.410 20 E HA 0.079 4.429 4.350 0.000 0.000 0.255 20 E C -0.094 176.573 176.600 0.112 0.000 1.194 20 E CA 0.224 56.704 56.400 0.134 0.000 0.955 20 E CB 0.784 30.585 29.700 0.169 0.000 0.988 20 E HN -0.085 nan 8.360 nan 0.000 0.461 21 T N 3.033 117.675 114.554 0.147 0.000 2.907 21 T HA 0.184 4.534 4.350 0.000 0.000 0.298 21 T C -2.202 172.541 174.700 0.071 0.000 1.017 21 T CA -1.008 61.144 62.100 0.087 0.000 1.118 21 T CB 0.462 69.377 68.868 0.079 0.000 0.948 21 T HN 0.154 nan 8.240 nan 0.000 0.531 22 P HA 0.142 nan 4.420 nan 0.000 0.257 22 P C -1.004 176.312 177.300 0.027 0.000 1.269 22 P CA -0.037 63.080 63.100 0.028 0.000 1.122 22 P CB 0.011 31.717 31.700 0.011 0.000 1.285 23 L N 3.972 125.224 121.223 0.049 0.000 2.303 23 L HA 0.556 4.896 4.340 0.000 0.000 0.266 23 L C 0.728 177.621 176.870 0.038 0.000 1.011 23 L CA -0.847 54.020 54.840 0.045 0.000 0.818 23 L CB 1.644 43.752 42.059 0.082 0.000 1.326 23 L HN 0.222 nan 8.230 nan 0.000 0.435 24 R N 0.845 121.358 120.500 0.022 0.000 2.854 24 R HA 0.625 4.965 4.340 0.000 0.000 0.271 24 R C -2.330 173.978 176.300 0.013 0.000 0.996 24 R CA -1.722 54.387 56.100 0.014 0.000 0.961 24 R CB 0.520 30.819 30.300 -0.002 0.000 1.182 24 R HN 0.372 nan 8.270 nan 0.000 0.479 25 P HA 0.134 nan 4.420 nan 0.000 0.271 25 P C -2.148 175.139 177.300 -0.022 0.000 1.226 25 P CA -1.115 61.989 63.100 0.006 0.000 0.765 25 P CB 0.311 32.016 31.700 0.009 0.000 0.835 26 P HA -0.138 nan 4.420 nan 0.000 0.261 26 P C 0.635 177.855 177.300 -0.134 0.000 1.277 26 P CA 0.582 63.643 63.100 -0.065 0.000 0.748 26 P CB -0.231 31.451 31.700 -0.031 0.000 1.062 27 V N -2.310 117.544 119.914 -0.100 0.000 0.682 27 V HA -0.346 3.774 4.120 0.000 0.000 0.092 27 V C 0.995 177.051 176.094 -0.063 0.000 0.923 27 V CA 2.326 64.561 62.300 -0.107 0.000 3.127 27 V CB -2.138 29.560 31.823 -0.208 0.000 0.273 27 V HN 0.518 nan 8.190 nan 0.000 0.228 28 H N 1.115 120.199 119.070 0.023 0.000 2.499 28 H HA 0.689 5.245 4.556 0.000 0.000 0.340 28 H C -0.302 175.040 175.328 0.024 0.000 1.148 28 H CA -0.931 55.130 56.048 0.022 0.000 1.215 28 H CB 0.349 30.123 29.762 0.020 0.000 1.529 28 H HN 0.602 nan 8.280 nan 0.000 0.510 29 E N 2.496 122.816 120.200 0.200 0.000 2.481 29 E HA -0.078 4.272 4.350 0.000 0.000 0.240 29 E C -0.533 176.185 176.600 0.196 0.000 1.193 29 E CA 0.286 56.771 56.400 0.141 0.000 0.955 29 E CB 0.051 29.808 29.700 0.094 0.000 1.006 29 E HN 0.520 nan 8.360 nan 0.000 0.483 30 M N 3.652 123.345 119.600 0.156 0.000 2.101 30 M HA 0.106 4.586 4.480 0.000 0.000 0.340 30 M C -0.563 175.794 176.300 0.094 0.000 1.057 30 M CA -0.810 54.584 55.300 0.156 0.000 0.984 30 M CB 0.811 33.502 32.600 0.153 0.000 1.560 30 M HN 0.239 nan 8.290 nan 0.000 0.435 31 D N 3.323 123.773 120.400 0.084 0.000 2.424 31 D HA 0.023 4.663 4.640 0.000 0.000 0.244 31 D C 0.523 176.862 176.300 0.065 0.000 1.134 31 D CA 0.151 54.189 54.000 0.063 0.000 0.881 31 D CB 0.861 41.692 40.800 0.052 0.000 1.191 31 D HN 0.600 nan 8.370 nan 0.000 0.445 32 N N 2.528 121.264 118.700 0.060 0.000 2.289 32 N HA -0.140 4.600 4.740 0.000 0.000 0.184 32 N C 0.949 176.500 175.510 0.069 0.000 1.016 32 N CA 0.762 53.852 53.050 0.066 0.000 0.872 32 N CB -0.025 38.500 38.487 0.062 0.000 0.973 32 N HN 0.644 nan 8.380 nan 0.000 0.433 33 E N -0.603 119.632 120.200 0.059 0.000 2.204 33 E HA -0.047 4.303 4.350 0.000 0.000 0.194 33 E C 1.418 178.051 176.600 0.055 0.000 0.989 33 E CA 1.024 57.458 56.400 0.056 0.000 0.824 33 E CB 0.021 29.743 29.700 0.036 0.000 0.756 33 E HN 0.301 nan 8.360 nan 0.000 0.477 34 T N 0.569 115.156 114.554 0.056 0.000 2.851 34 T HA -0.028 4.322 4.350 0.000 0.000 0.262 34 T C 1.766 176.510 174.700 0.074 0.000 1.043 34 T CA 0.567 62.701 62.100 0.057 0.000 1.140 34 T CB -0.013 68.891 68.868 0.060 0.000 0.872 34 T HN 0.080 nan 8.240 nan 0.000 0.446 35 R N 1.129 121.681 120.500 0.086 0.000 2.096 35 R HA 0.002 4.342 4.340 0.000 0.000 0.235 35 R C 2.507 178.874 176.300 0.111 0.000 1.127 35 R CA 1.084 57.245 56.100 0.102 0.000 0.968 35 R CB -0.139 30.222 30.300 0.101 0.000 0.861 35 R HN 0.360 nan 8.270 nan 0.000 0.440 36 K N 0.304 120.767 120.400 0.106 0.000 2.057 36 K HA -0.105 4.215 4.320 0.000 0.000 0.207 36 K C 2.342 179.011 176.600 0.114 0.000 1.049 36 K CA 1.861 58.218 56.287 0.118 0.000 0.931 36 K CB -0.045 32.536 32.500 0.135 0.000 0.714 36 K HN 0.192 nan 8.250 nan 0.000 0.440 37 S N 1.282 117.032 115.700 0.084 0.000 2.371 37 S HA -0.079 4.391 4.470 0.000 0.000 0.224 37 S C 2.096 176.714 174.600 0.029 0.000 1.029 37 S CA 0.663 58.892 58.200 0.049 0.000 0.978 37 S CB -0.617 62.590 63.200 0.012 0.000 0.833 37 S HN 0.148 nan 8.310 nan 0.000 0.466 38 L N 0.995 122.242 121.223 0.040 0.000 2.012 38 L HA -0.089 4.251 4.340 0.000 0.000 0.210 38 L C 2.690 179.594 176.870 0.057 0.000 1.073 38 L CA 1.570 56.423 54.840 0.022 0.000 0.748 38 L CB -0.698 41.409 42.059 0.080 0.000 0.891 38 L HN 0.294 nan 8.230 nan 0.000 0.431 39 I N -0.201 120.455 120.570 0.144 0.000 2.163 39 I HA -0.327 3.843 4.170 0.000 0.000 0.243 39 I C 2.821 179.007 176.117 0.116 0.000 1.085 39 I CA 1.247 62.665 61.300 0.197 0.000 1.347 39 I CB -0.478 37.627 38.000 0.175 0.000 1.044 39 I HN 0.239 nan 8.210 nan 0.000 0.408 40 A N 0.882 123.741 122.820 0.065 0.000 1.917 40 A HA -0.192 4.128 4.320 0.000 0.000 0.219 40 A C 2.428 180.018 177.584 0.011 0.000 1.182 40 A CA 2.098 54.158 52.037 0.040 0.000 0.633 40 A CB -1.491 17.556 19.000 0.077 0.000 0.819 40 A HN 0.491 nan 8.150 nan 0.000 0.448 41 G N -1.627 107.149 108.800 -0.040 0.000 2.422 41 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 41 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 41 G C 1.496 176.329 174.900 -0.112 0.000 1.146 41 G CA 1.059 46.095 45.100 -0.107 0.000 0.769 41 G HN 0.678 nan 8.290 nan 0.000 0.547 42 H N -0.246 118.840 119.070 0.026 0.000 2.389 42 H HA 0.054 4.610 4.556 0.000 0.000 0.299 42 H C 2.701 178.041 175.328 0.021 0.000 1.081 42 H CA 1.105 57.169 56.048 0.026 0.000 1.345 42 H CB -0.086 29.699 29.762 0.038 0.000 1.393 42 H HN 0.202 nan 8.280 nan 0.000 0.520 43 M N 0.200 119.877 119.600 0.128 0.000 2.229 43 M HA -0.100 4.380 4.480 0.000 0.000 0.264 43 M C 2.186 178.510 176.300 0.041 0.000 1.063 43 M CA 0.953 56.291 55.300 0.064 0.000 1.114 43 M CB -1.043 31.561 32.600 0.006 0.000 1.387 43 M HN 0.134 nan 8.290 nan 0.000 0.420 44 T N 0.514 115.085 114.554 0.028 0.000 2.708 44 T HA -0.132 4.218 4.350 0.000 0.000 0.266 44 T C 1.769 176.482 174.700 0.022 0.000 1.037 44 T CA 1.191 63.300 62.100 0.015 0.000 1.146 44 T CB -0.067 68.801 68.868 -0.001 0.000 0.865 44 T HN 0.327 nan 8.240 nan 0.000 0.435 45 E N 0.843 121.063 120.200 0.033 0.000 2.051 45 E HA -0.037 4.313 4.350 0.000 0.000 0.192 45 E C 2.300 178.927 176.600 0.045 0.000 0.991 45 E CA 0.824 57.248 56.400 0.041 0.000 0.799 45 E CB -0.406 29.332 29.700 0.064 0.000 0.748 45 E HN 0.513 nan 8.360 nan 0.000 0.449 46 I N 0.676 121.280 120.570 0.058 0.000 2.208 46 I HA -0.281 3.889 4.170 0.000 0.000 0.245 46 I C 2.569 178.707 176.117 0.036 0.000 1.097 46 I CA 1.072 62.401 61.300 0.049 0.000 1.363 46 I CB -0.226 37.808 38.000 0.057 0.000 1.051 46 I HN 0.097 nan 8.210 nan 0.000 0.413 47 M N -0.500 119.119 119.600 0.032 0.000 2.254 47 M HA -0.197 4.283 4.480 0.000 0.000 0.265 47 M C 2.285 178.597 176.300 0.020 0.000 1.066 47 M CA 1.597 56.911 55.300 0.023 0.000 1.123 47 M CB -0.308 32.302 32.600 0.018 0.000 1.388 47 M HN 0.246 nan 8.290 nan 0.000 0.425 48 Q N 0.390 120.202 119.800 0.020 0.000 2.079 48 Q HA -0.086 4.254 4.340 0.000 0.000 0.200 48 Q C 1.991 178.001 176.000 0.017 0.000 0.974 48 Q CA 1.100 56.913 55.803 0.016 0.000 0.840 48 Q CB -0.157 28.590 28.738 0.014 0.000 0.898 48 Q HN 0.521 nan 8.270 nan 0.000 0.430 49 L N 0.493 121.728 121.223 0.021 0.000 2.450 49 L HA -0.142 4.198 4.340 0.000 0.000 0.224 49 L C 1.676 178.557 176.870 0.019 0.000 1.149 49 L CA 0.608 55.460 54.840 0.020 0.000 0.816 49 L CB -0.057 42.016 42.059 0.024 0.000 0.932 49 L HN 0.251 nan 8.230 nan 0.000 0.449 50 L N -0.763 120.472 121.223 0.019 0.000 2.607 50 L HA 0.137 4.477 4.340 0.000 0.000 0.228 50 L C 0.387 177.266 176.870 0.015 0.000 1.123 50 L CA -0.116 54.734 54.840 0.018 0.000 0.890 50 L CB 0.005 42.076 42.059 0.021 0.000 1.103 50 L HN 0.320 nan 8.230 nan 0.000 0.468 51 N N -0.129 118.579 118.700 0.013 0.000 2.829 51 N HA -0.150 4.590 4.740 0.000 0.000 0.250 51 N C -0.209 175.306 175.510 0.010 0.000 1.090 51 N CA 0.679 53.735 53.050 0.011 0.000 0.781 51 N CB -1.671 36.822 38.487 0.010 0.000 1.124 51 N HN 0.258 nan 8.380 nan 0.000 0.559 52 L N 0.624 121.854 121.223 0.011 0.000 2.418 52 L HA 0.251 4.591 4.340 0.000 0.000 0.265 52 L C 0.921 177.796 176.870 0.007 0.000 1.143 52 L CA -0.335 54.511 54.840 0.009 0.000 0.809 52 L CB 0.593 42.658 42.059 0.010 0.000 1.124 52 L HN -0.066 nan 8.230 nan 0.000 0.456 53 D N 2.453 122.857 120.400 0.006 0.000 2.500 53 D HA 0.160 4.800 4.640 0.000 0.000 0.219 53 D C 0.895 177.198 176.300 0.004 0.000 1.137 53 D CA -0.131 53.872 54.000 0.004 0.000 0.946 53 D CB 0.623 41.425 40.800 0.004 0.000 1.022 53 D HN 0.379 nan 8.370 nan 0.000 0.518 54 L N 2.213 123.439 121.223 0.004 0.000 2.642 54 L HA -0.082 4.258 4.340 0.000 0.000 0.236 54 L C 2.088 178.960 176.870 0.002 0.000 1.169 54 L CA 0.637 55.479 54.840 0.003 0.000 0.851 54 L CB -0.252 41.809 42.059 0.004 0.000 0.968 54 L HN 0.379 nan 8.230 nan 0.000 0.453 55 A N -0.949 121.872 122.820 0.001 0.000 2.167 55 A HA -0.097 4.223 4.320 0.000 0.000 0.214 55 A C 0.765 178.349 177.584 0.001 0.000 1.151 55 A CA 0.096 52.133 52.037 0.001 0.000 0.735 55 A CB -0.371 18.629 19.000 0.000 0.000 0.802 55 A HN 0.340 nan 8.150 nan 0.000 0.467 56 D N 0.303 120.704 120.400 0.001 0.000 2.414 56 D HA 0.111 4.751 4.640 0.000 0.000 0.242 56 D C 1.009 177.309 176.300 0.001 0.000 1.129 56 D CA 0.366 54.366 54.000 0.001 0.000 0.885 56 D CB 0.711 41.511 40.800 0.001 0.000 1.198 56 D HN 0.332 nan 8.370 nan 0.000 0.437 57 D N 1.418 121.818 120.400 0.000 0.000 2.350 57 D HA -0.148 4.492 4.640 0.000 0.000 0.216 57 D C 1.213 177.513 176.300 0.000 0.000 0.968 57 D CA 0.578 54.578 54.000 0.000 0.000 0.894 57 D CB 0.099 40.899 40.800 -0.000 0.000 0.909 57 D HN 0.204 nan 8.370 nan 0.000 0.520 58 S N -0.760 114.939 115.700 -0.001 0.000 2.468 58 S HA 0.146 4.616 4.470 0.000 0.000 0.226 58 S C 1.940 176.539 174.600 -0.002 0.000 1.051 58 S CA -0.273 57.925 58.200 -0.002 0.000 0.943 58 S CB -0.070 63.128 63.200 -0.003 0.000 0.810 58 S HN 0.228 nan 8.310 nan 0.000 0.509 59 L N 1.175 122.397 121.223 -0.001 0.000 2.375 59 L HA 0.204 4.544 4.340 0.000 0.000 0.215 59 L C 2.514 179.385 176.870 0.002 0.000 1.108 59 L CA 0.539 55.379 54.840 -0.000 0.000 0.830 59 L CB -0.388 41.671 42.059 0.001 0.000 0.959 59 L HN 0.416 nan 8.230 nan 0.000 0.457 60 M N 0.081 119.683 119.600 0.003 0.000 2.089 60 M HA -0.253 4.227 4.480 0.000 0.000 0.257 60 M C 1.653 177.961 176.300 0.013 0.000 1.071 60 M CA 1.841 57.145 55.300 0.006 0.000 1.096 60 M CB 0.029 32.631 32.600 0.005 0.000 1.330 60 M HN 0.129 nan 8.290 nan 0.000 0.403 61 E N -0.498 119.711 120.200 0.015 0.000 2.502 61 E HA -0.006 4.344 4.350 0.000 0.000 0.194 61 E C 1.673 178.285 176.600 0.020 0.000 1.062 61 E CA 0.617 57.035 56.400 0.031 0.000 0.867 61 E CB -0.151 29.566 29.700 0.029 0.000 0.888 61 E HN 0.555 nan 8.360 nan 0.000 0.510 62 T N 1.074 115.628 114.554 0.002 0.000 2.821 62 T HA -0.067 4.283 4.350 0.000 0.000 0.267 62 T C -0.895 173.786 174.700 -0.033 0.000 1.046 62 T CA 0.804 62.892 62.100 -0.021 0.000 1.139 62 T CB -0.776 68.081 68.868 -0.019 0.000 0.871 62 T HN 0.160 nan 8.240 nan 0.000 0.454 63 P HA -0.091 nan 4.420 nan 0.000 0.217 63 P C 1.184 178.484 177.300 0.001 0.000 1.150 63 P CA 1.071 64.164 63.100 -0.011 0.000 0.832 63 P CB -0.010 31.698 31.700 0.013 0.000 0.787 64 H N -0.371 118.671 119.070 -0.047 0.000 2.428 64 H HA 0.065 4.621 4.556 0.000 0.000 0.296 64 H C 1.979 177.273 175.328 -0.055 0.000 1.062 64 H CA 1.405 57.427 56.048 -0.044 0.000 1.350 64 H CB -0.197 29.547 29.762 -0.030 0.000 1.403 64 H HN -0.112 nan 8.280 nan 0.000 0.533 65 R N -0.267 120.097 120.500 -0.228 0.000 2.066 65 R HA -0.059 4.281 4.340 0.000 0.000 0.232 65 R C 2.430 178.579 176.300 -0.252 0.000 1.131 65 R CA 1.634 57.577 56.100 -0.261 0.000 0.955 65 R CB -0.219 30.000 30.300 -0.135 0.000 0.851 65 R HN 0.362 nan 8.270 nan 0.000 0.432 66 I N 0.511 120.940 120.570 -0.234 0.000 2.179 66 I HA -0.283 3.887 4.170 0.000 0.000 0.242 66 I C 2.598 178.420 176.117 -0.492 0.000 1.088 66 I CA 1.307 62.394 61.300 -0.355 0.000 1.357 66 I CB -0.434 37.349 38.000 -0.361 0.000 1.051 66 I HN 0.215 nan 8.210 nan 0.000 0.409 67 A N 0.564 123.187 122.820 -0.329 0.000 1.902 67 A HA -0.268 4.052 4.320 0.000 0.000 0.217 67 A C 2.404 179.926 177.584 -0.103 0.000 1.181 67 A CA 1.914 53.840 52.037 -0.185 0.000 0.623 67 A CB -0.520 18.457 19.000 -0.039 0.000 0.818 67 A HN 0.355 nan 8.150 nan 0.000 0.443 68 K N -0.928 119.351 120.400 -0.201 0.000 2.097 68 K HA -0.071 4.249 4.320 0.000 0.000 0.205 68 K C 2.119 178.669 176.600 -0.082 0.000 1.050 68 K CA 1.350 57.547 56.287 -0.150 0.000 0.938 68 K CB -0.226 32.102 32.500 -0.288 0.000 0.718 68 K HN 0.555 nan 8.250 nan 0.000 0.442 69 M N -0.012 119.523 119.600 -0.109 0.000 2.117 69 M HA -0.211 4.269 4.480 0.000 0.000 0.262 69 M C 1.462 177.786 176.300 0.039 0.000 1.065 69 M CA 1.610 56.875 55.300 -0.058 0.000 1.114 69 M CB -0.150 32.410 32.600 -0.068 0.000 1.361 69 M HN 0.116 nan 8.290 nan 0.000 0.408 70 Y N 0.085 120.330 120.300 -0.092 0.000 2.114 70 Y HA -0.165 4.385 4.550 0.000 0.000 0.284 70 Y C 2.556 178.502 175.900 0.077 0.000 1.143 70 Y CA 1.377 59.477 58.100 0.001 0.000 1.135 70 Y CB -1.363 37.250 38.460 0.255 0.000 0.980 70 Y HN 0.081 nan 8.280 nan 0.000 0.499 71 V N -0.117 119.939 119.914 0.238 0.000 2.407 71 V HA -0.170 3.950 4.120 0.000 0.000 0.245 71 V C 1.667 177.805 176.094 0.073 0.000 1.041 71 V CA 2.009 64.402 62.300 0.155 0.000 1.040 71 V CB -0.376 31.526 31.823 0.131 0.000 0.671 71 V HN 0.282 nan 8.190 nan 0.000 0.455 72 D N -0.882 119.538 120.400 0.033 0.000 2.301 72 D HA 0.028 4.668 4.640 0.000 0.000 0.206 72 D C 1.733 178.012 176.300 -0.034 0.000 0.979 72 D CA 0.562 54.563 54.000 0.001 0.000 0.874 72 D CB 0.526 41.322 40.800 -0.006 0.000 0.968 72 D HN 0.560 nan 8.370 nan 0.000 0.510 73 E N 0.632 120.794 120.200 -0.062 0.000 3.172 73 E HA 0.144 4.494 4.350 0.000 0.000 0.339 73 E C 2.170 178.657 176.600 -0.190 0.000 0.677 73 E CA -0.299 56.033 56.400 -0.112 0.000 1.512 73 E CB 0.043 29.674 29.700 -0.115 0.000 2.231 73 E HN 0.038 nan 8.360 nan 0.000 0.534 74 I N -0.605 119.780 120.570 -0.308 0.000 2.502 74 I HA -0.185 3.985 4.170 0.000 0.000 0.258 74 I C 0.873 176.617 176.117 -0.622 0.000 1.172 74 I CA 1.556 62.547 61.300 -0.516 0.000 1.430 74 I CB -0.105 37.473 38.000 -0.702 0.000 1.086 74 I HN 0.043 nan 8.210 nan 0.000 0.440 75 F N 1.260 121.111 119.950 -0.165 0.000 2.688 75 F HA 0.244 4.771 4.527 0.000 0.000 0.310 75 F C 2.339 178.020 175.800 -0.199 0.000 1.098 75 F CA -0.102 57.767 58.000 -0.218 0.000 1.228 75 F CB -0.460 38.406 39.000 -0.223 0.000 1.042 75 F HN 0.108 nan 8.300 nan 0.000 0.557 76 S N -0.674 114.993 115.700 -0.056 0.000 2.528 76 S HA -0.100 4.370 4.470 0.000 0.000 0.244 76 S C 2.200 176.685 174.600 -0.191 0.000 0.982 76 S CA 1.054 59.212 58.200 -0.070 0.000 0.953 76 S CB -0.847 62.320 63.200 -0.054 0.000 0.754 76 S HN 0.374 nan 8.310 nan 0.000 0.529 77 G N 1.245 109.813 108.800 -0.387 0.000 2.650 77 G HA2 0.157 4.117 3.960 0.000 0.000 0.214 77 G HA3 0.157 4.117 3.960 0.000 0.000 0.214 77 G C 1.177 175.546 174.900 -0.885 0.000 1.136 77 G CA 0.158 44.660 45.100 -0.998 0.000 0.789 77 G HN 0.561 nan 8.290 nan 0.000 0.536 78 L N 0.050 121.044 121.223 -0.383 0.000 2.478 78 L HA 0.139 4.479 4.340 0.000 0.000 0.223 78 L C 0.463 177.243 176.870 -0.151 0.000 1.140 78 L CA 0.225 54.924 54.840 -0.235 0.000 0.842 78 L CB 0.118 42.108 42.059 -0.115 0.000 0.953 78 L HN 0.064 nan 8.230 nan 0.000 0.452 79 D N -1.125 119.214 120.400 -0.102 0.000 2.441 79 D HA 0.068 4.708 4.640 0.000 0.000 0.231 79 D C 0.583 176.955 176.300 0.119 0.000 1.073 79 D CA -0.603 53.412 54.000 0.025 0.000 0.850 79 D CB 0.835 41.663 40.800 0.046 0.000 1.062 79 D HN -0.006 nan 8.370 nan 0.000 0.524 80 Y N 2.256 122.667 120.300 0.185 0.000 2.651 80 Y HA -0.117 4.433 4.550 0.000 0.000 0.293 80 Y C 2.314 178.266 175.900 0.086 0.000 1.151 80 Y CA 0.993 59.194 58.100 0.168 0.000 1.362 80 Y CB -0.096 38.358 38.460 -0.010 0.000 0.973 80 Y HN 0.590 nan 8.280 nan 0.000 0.561 81 A N -0.146 122.782 122.820 0.180 0.000 2.172 81 A HA -0.132 4.188 4.320 0.000 0.000 0.216 81 A C 1.725 179.370 177.584 0.101 0.000 1.154 81 A CA 1.261 53.367 52.037 0.115 0.000 0.701 81 A CB -0.306 18.743 19.000 0.082 0.000 0.789 81 A HN 0.376 nan 8.150 nan 0.000 0.465 82 N N -1.284 117.497 118.700 0.135 0.000 2.280 82 N HA 0.120 4.860 4.740 0.000 0.000 0.192 82 N C -0.131 175.363 175.510 -0.026 0.000 1.109 82 N CA -0.214 52.903 53.050 0.111 0.000 0.855 82 N CB -0.122 38.480 38.487 0.192 0.000 0.974 82 N HN 0.455 nan 8.380 nan 0.000 0.482 83 F N 3.914 123.654 119.950 -0.349 0.000 2.595 83 F HA 0.077 4.604 4.527 0.000 0.000 0.359 83 F C -1.579 174.008 175.800 -0.356 0.000 1.147 83 F CA -1.331 56.220 58.000 -0.748 0.000 1.341 83 F CB 0.396 39.081 39.000 -0.525 0.000 1.104 83 F HN 0.022 nan 8.300 nan 0.000 0.603 84 P HA 0.130 nan 4.420 nan 0.000 0.282 84 P C -1.593 175.617 177.300 -0.151 0.000 1.249 84 P CA -0.555 62.314 63.100 -0.384 0.000 0.806 84 P CB 0.772 32.204 31.700 -0.447 0.000 0.984 85 K N 2.307 122.668 120.400 -0.065 0.000 2.416 85 K HA 0.248 4.568 4.320 0.000 0.000 0.283 85 K C 0.305 176.901 176.600 -0.006 0.000 1.037 85 K CA -0.254 56.032 56.287 -0.002 0.000 0.995 85 K CB 0.194 32.691 32.500 -0.006 0.000 0.938 85 K HN 0.371 nan 8.250 nan 0.000 0.475 86 I N 2.659 123.251 120.570 0.037 0.000 2.488 86 I HA 0.185 4.355 4.170 0.000 0.000 0.299 86 I C 0.622 176.751 176.117 0.021 0.000 0.984 86 I CA -0.391 60.928 61.300 0.031 0.000 1.250 86 I CB 1.401 39.448 38.000 0.078 0.000 1.389 86 I HN 0.665 nan 8.210 nan 0.000 0.488 87 T N 4.683 119.244 114.554 0.012 0.000 2.937 87 T HA 0.731 5.081 4.350 0.000 0.000 0.297 87 T C -0.834 173.875 174.700 0.015 0.000 0.991 87 T CA -0.728 61.380 62.100 0.013 0.000 0.990 87 T CB 1.010 69.884 68.868 0.010 0.000 0.991 87 T HN 0.324 nan 8.240 nan 0.000 0.440 88 L N 4.657 125.890 121.223 0.017 0.000 2.362 88 L HA 0.714 5.054 4.340 0.000 0.000 0.275 88 L C 0.064 176.950 176.870 0.026 0.000 0.998 88 L CA -1.400 53.453 54.840 0.022 0.000 0.820 88 L CB 1.840 43.909 42.059 0.017 0.000 1.270 88 L HN 0.753 nan 8.230 nan 0.000 0.415 89 I N -1.703 118.888 120.570 0.035 0.000 2.707 89 I HA 0.504 4.674 4.170 0.000 0.000 0.309 89 I C -0.067 176.073 176.117 0.039 0.000 1.001 89 I CA -0.758 60.562 61.300 0.034 0.000 1.129 89 I CB 1.840 39.860 38.000 0.034 0.000 1.308 89 I HN 0.641 nan 8.210 nan 0.000 0.466 90 E N 2.952 123.171 120.200 0.032 0.000 2.376 90 E HA -0.045 4.305 4.350 0.000 0.000 0.266 90 E C -0.174 176.448 176.600 0.037 0.000 1.009 90 E CA -0.223 56.196 56.400 0.032 0.000 0.902 90 E CB 0.572 30.286 29.700 0.024 0.000 0.972 90 E HN 0.617 nan 8.360 nan 0.000 0.439 91 N N 4.205 122.931 118.700 0.043 0.000 3.167 91 N HA -0.039 4.700 4.740 0.000 0.000 0.318 91 N C 0.158 175.686 175.510 0.031 0.000 1.268 91 N CA 0.347 53.424 53.050 0.045 0.000 1.197 91 N CB 0.022 38.542 38.487 0.054 0.000 1.464 91 N HN 0.396 nan 8.380 nan 0.000 0.555 92 K N 0.147 120.562 120.400 0.026 0.000 2.288 92 K HA -0.047 4.273 4.320 0.000 0.000 0.201 92 K C 1.167 177.777 176.600 0.017 0.000 1.048 92 K CA 0.989 57.287 56.287 0.019 0.000 0.956 92 K CB 0.104 32.614 32.500 0.017 0.000 0.746 92 K HN 0.345 nan 8.250 nan 0.000 0.461 93 M N 0.830 120.441 119.600 0.018 0.000 2.557 93 M HA -0.015 4.465 4.480 0.000 0.000 0.259 93 M C -0.162 176.145 176.300 0.011 0.000 1.086 93 M CA 0.956 56.265 55.300 0.014 0.000 1.096 93 M CB -0.342 32.266 32.600 0.015 0.000 1.424 93 M HN -0.070 nan 8.290 nan 0.000 0.488 94 K N -0.130 120.278 120.400 0.014 0.000 3.244 94 K HA -0.124 4.196 4.320 0.000 0.000 0.270 94 K C -0.905 175.698 176.600 0.005 0.000 1.016 94 K CA -0.198 56.096 56.287 0.011 0.000 0.754 94 K CB -2.380 30.124 32.500 0.007 0.000 1.326 94 K HN 0.172 nan 8.250 nan 0.000 0.465 95 V N 2.036 121.952 119.914 0.004 0.000 2.637 95 V HA 0.031 4.151 4.120 0.000 0.000 0.296 95 V C 1.197 177.282 176.094 -0.016 0.000 1.046 95 V CA 0.788 63.081 62.300 -0.011 0.000 1.066 95 V CB 1.144 32.953 31.823 -0.024 0.000 0.968 95 V HN 0.549 nan 8.190 nan 0.000 0.483 96 D N 1.895 122.281 120.400 -0.022 0.000 2.636 96 D HA 0.162 4.802 4.640 0.000 0.000 0.270 96 D C 0.082 176.360 176.300 -0.036 0.000 1.430 96 D CA -0.284 53.700 54.000 -0.025 0.000 0.796 96 D CB 0.637 41.427 40.800 -0.018 0.000 1.117 96 D HN 0.395 nan 8.370 nan 0.000 0.480 97 E N 0.781 120.957 120.200 -0.040 0.000 2.320 97 E HA 0.387 4.737 4.350 0.000 0.000 0.264 97 E C 0.364 176.938 176.600 -0.044 0.000 0.923 97 E CA -0.799 55.582 56.400 -0.032 0.000 0.796 97 E CB 2.304 31.995 29.700 -0.015 0.000 1.262 97 E HN 0.287 nan 8.360 nan 0.000 0.428 98 M N -0.544 119.057 119.600 0.003 0.000 2.242 98 M HA 0.399 4.879 4.480 0.000 0.000 0.344 98 M C -0.484 175.798 176.300 -0.032 0.000 1.140 98 M CA -0.518 54.798 55.300 0.026 0.000 1.160 98 M CB 0.545 33.293 32.600 0.247 0.000 1.491 98 M HN -0.059 nan 8.290 nan 0.000 0.459 99 V N 2.780 122.598 119.914 -0.161 0.000 2.398 99 V HA 0.431 4.551 4.120 0.000 0.000 0.286 99 V C -0.150 175.939 176.094 -0.008 0.000 1.026 99 V CA -0.409 61.809 62.300 -0.137 0.000 0.868 99 V CB 1.617 33.254 31.823 -0.310 0.000 0.982 99 V HN 1.025 nan 8.190 nan 0.000 0.443 100 T N 4.381 118.975 114.554 0.066 0.000 2.792 100 T HA 0.546 4.896 4.350 0.000 0.000 0.280 100 T C -0.426 174.341 174.700 0.112 0.000 0.990 100 T CA -0.438 61.739 62.100 0.128 0.000 0.960 100 T CB 1.684 70.650 68.868 0.164 0.000 0.939 100 T HN 0.298 nan 8.240 nan 0.000 0.439 101 V N 5.254 125.246 119.914 0.129 0.000 2.347 101 V HA 0.510 4.630 4.120 0.000 0.000 0.280 101 V C 0.381 176.539 176.094 0.107 0.000 1.021 101 V CA -0.858 61.504 62.300 0.103 0.000 0.847 101 V CB 0.811 32.697 31.823 0.105 0.000 0.990 101 V HN 0.818 nan 8.190 nan 0.000 0.444 102 R N 2.708 123.262 120.500 0.091 0.000 2.732 102 R HA 0.572 4.912 4.340 0.000 0.000 0.278 102 R C -0.764 175.579 176.300 0.072 0.000 0.976 102 R CA -0.622 55.542 56.100 0.106 0.000 0.963 102 R CB 1.325 31.730 30.300 0.175 0.000 1.150 102 R HN 0.561 nan 8.270 nan 0.000 0.478 103 D N 1.005 121.445 120.400 0.067 0.000 2.746 103 D HA -0.146 4.494 4.640 0.000 0.000 0.236 103 D C -0.314 175.998 176.300 0.020 0.000 1.129 103 D CA 0.933 54.955 54.000 0.035 0.000 0.691 103 D CB -1.012 39.806 40.800 0.030 0.000 1.077 103 D HN 0.542 nan 8.370 nan 0.000 0.432 104 I N 0.866 121.453 120.570 0.028 0.000 2.556 104 I HA -0.039 4.131 4.170 0.000 0.000 0.284 104 I C 1.354 177.475 176.117 0.006 0.000 1.114 104 I CA 0.368 61.680 61.300 0.020 0.000 1.418 104 I CB 0.631 38.650 38.000 0.032 0.000 1.394 104 I HN -0.178 nan 8.210 nan 0.000 0.552 105 T N 7.709 122.261 114.554 -0.003 0.000 2.916 105 T HA 0.289 4.639 4.350 0.000 0.000 0.303 105 T C -0.248 174.444 174.700 -0.013 0.000 1.025 105 T CA 0.042 62.134 62.100 -0.014 0.000 1.142 105 T CB 0.410 69.266 68.868 -0.020 0.000 0.947 105 T HN 0.364 nan 8.240 nan 0.000 0.544 106 L N 4.035 125.247 121.223 -0.019 0.000 2.491 106 L HA 0.466 4.806 4.340 0.000 0.000 0.267 106 L C -0.429 176.420 176.870 -0.035 0.000 0.971 106 L CA -0.498 54.330 54.840 -0.021 0.000 0.857 106 L CB 1.454 43.507 42.059 -0.011 0.000 1.226 106 L HN 0.759 nan 8.230 nan 0.000 0.408 107 T N 0.607 115.133 114.554 -0.047 0.000 2.797 107 T HA 0.756 5.106 4.350 0.000 0.000 0.279 107 T C -0.352 174.302 174.700 -0.077 0.000 0.991 107 T CA -0.623 61.441 62.100 -0.061 0.000 0.979 107 T CB 1.937 70.762 68.868 -0.071 0.000 0.943 107 T HN 0.504 nan 8.240 nan 0.000 0.444 108 S N 1.180 116.832 115.700 -0.080 0.000 2.790 108 S HA 0.768 5.238 4.470 0.000 0.000 0.292 108 S C -1.290 173.260 174.600 -0.084 0.000 1.197 108 S CA -0.684 57.463 58.200 -0.088 0.000 0.851 108 S CB 1.628 64.788 63.200 -0.066 0.000 1.217 108 S HN 0.837 nan 8.310 nan 0.000 0.526 109 T N 1.508 116.018 114.554 -0.074 0.000 2.824 109 T HA 0.447 4.797 4.350 0.000 0.000 0.282 109 T C -0.157 174.538 174.700 -0.009 0.000 0.993 109 T CA -0.399 61.671 62.100 -0.050 0.000 0.967 109 T CB 0.502 69.315 68.868 -0.092 0.000 0.960 109 T HN 0.943 nan 8.240 nan 0.000 0.441 110 C N 4.275 123.624 119.300 0.083 0.000 2.629 110 C HA 0.330 4.790 4.460 0.000 0.000 0.410 110 C C 1.792 176.842 174.990 0.099 0.000 1.339 110 C CA -0.431 58.674 59.018 0.145 0.000 1.810 110 C CB -0.783 27.155 27.740 0.330 0.000 2.549 110 C HN 1.087 nan 8.230 nan 0.000 0.589 111 E N 1.962 122.130 120.200 -0.053 0.000 2.418 111 E HA -0.165 4.185 4.350 0.000 0.000 0.197 111 E C 0.918 177.543 176.600 0.043 0.000 1.026 111 E CA 0.905 57.294 56.400 -0.020 0.000 0.862 111 E CB -0.282 29.332 29.700 -0.144 0.000 0.799 111 E HN 0.915 nan 8.360 nan 0.000 0.518 112 H N 0.492 119.587 119.070 0.041 0.000 2.512 112 H HA 0.086 4.642 4.556 0.000 0.000 0.279 112 H C 0.809 175.808 175.328 -0.549 0.000 0.999 112 H CA 1.251 57.129 56.048 -0.283 0.000 1.283 112 H CB 0.272 29.785 29.762 -0.415 0.000 1.421 112 H HN 0.520 nan 8.280 nan 0.000 0.554 113 H N -2.426 116.832 119.070 0.313 0.000 3.650 113 H HA 0.049 4.605 4.556 0.000 0.000 0.260 113 H C -0.381 175.174 175.328 0.378 0.000 1.194 113 H CA -0.301 55.896 56.048 0.248 0.000 1.135 113 H CB 0.664 30.539 29.762 0.189 0.000 1.612 113 H HN -0.044 nan 8.280 nan 0.000 0.703 114 F N 1.623 121.681 119.950 0.181 0.000 2.807 114 F HA -0.188 4.339 4.527 0.000 0.000 0.297 114 F C -0.435 175.467 175.800 0.169 0.000 1.024 114 F CA 0.023 58.118 58.000 0.159 0.000 1.008 114 F CB -1.848 37.231 39.000 0.131 0.000 1.142 114 F HN -0.039 nan 8.300 nan 0.000 0.829 115 V N 0.081 120.165 119.914 0.283 0.000 2.876 115 V HA 0.470 4.590 4.120 0.000 0.000 0.312 115 V C 0.527 176.701 176.094 0.134 0.000 1.085 115 V CA -0.973 61.446 62.300 0.198 0.000 0.945 115 V CB 2.475 34.425 31.823 0.212 0.000 1.017 115 V HN 0.287 nan 8.190 nan 0.000 0.428 116 T N 5.106 119.705 114.554 0.075 0.000 2.933 116 T HA 0.277 4.627 4.350 0.000 0.000 0.306 116 T C -0.190 174.593 174.700 0.137 0.000 1.045 116 T CA 0.813 62.933 62.100 0.033 0.000 1.143 116 T CB -0.167 68.638 68.868 -0.106 0.000 1.003 116 T HN 0.354 nan 8.240 nan 0.000 0.540 117 I N 2.773 123.364 120.570 0.036 0.000 2.465 117 I HA 0.358 4.528 4.170 0.000 0.000 0.291 117 I C -0.465 175.639 176.117 -0.022 0.000 1.014 117 I CA -0.742 60.524 61.300 -0.058 0.000 1.093 117 I CB 1.978 39.855 38.000 -0.205 0.000 1.267 117 I HN 0.502 nan 8.210 nan 0.000 0.431 118 D N 4.586 124.995 120.400 0.015 0.000 2.593 118 D HA 0.724 5.364 4.640 0.000 0.000 0.251 118 D C -0.406 175.885 176.300 -0.016 0.000 1.140 118 D CA -0.060 53.957 54.000 0.027 0.000 0.855 118 D CB 1.869 42.748 40.800 0.131 0.000 1.267 118 D HN 0.724 nan 8.370 nan 0.000 0.532 119 G N 2.070 110.850 108.800 -0.032 0.000 2.731 119 G HA2 0.608 4.568 3.960 0.000 0.000 0.309 119 G HA3 0.608 4.568 3.960 0.000 0.000 0.309 119 G C -1.345 173.540 174.900 -0.025 0.000 1.273 119 G CA -0.721 44.360 45.100 -0.033 0.000 0.798 119 G HN 0.352 nan 8.290 nan 0.000 0.509 120 K N -0.752 119.637 120.400 -0.018 0.000 2.498 120 K HA 0.685 5.005 4.320 0.000 0.000 0.254 120 K C -0.848 175.756 176.600 0.006 0.000 0.933 120 K CA -0.543 55.738 56.287 -0.010 0.000 0.806 120 K CB 2.584 35.072 32.500 -0.021 0.000 1.301 120 K HN 0.797 nan 8.250 nan 0.000 0.432 121 A N 1.395 124.227 122.820 0.020 0.000 2.340 121 A HA 0.720 5.040 4.320 0.000 0.000 0.331 121 A C -0.846 176.772 177.584 0.056 0.000 1.140 121 A CA -0.506 51.555 52.037 0.040 0.000 0.801 121 A CB 1.453 20.481 19.000 0.047 0.000 1.234 121 A HN 0.526 nan 8.150 nan 0.000 0.469 122 T N 1.384 115.986 114.554 0.080 0.000 2.809 122 T HA 0.556 4.906 4.350 0.000 0.000 0.284 122 T C -0.824 173.990 174.700 0.190 0.000 0.992 122 T CA -0.252 61.917 62.100 0.115 0.000 0.957 122 T CB 1.122 70.029 68.868 0.066 0.000 0.942 122 T HN 0.488 nan 8.240 nan 0.000 0.439 123 V N 2.327 122.342 119.914 0.170 0.000 2.680 123 V HA 0.945 5.065 4.120 0.000 0.000 0.309 123 V C -0.316 175.863 176.094 0.142 0.000 1.052 123 V CA -0.764 61.614 62.300 0.130 0.000 0.908 123 V CB 1.792 33.669 31.823 0.091 0.000 1.001 123 V HN 1.085 nan 8.190 nan 0.000 0.431 124 A N 4.033 126.849 122.820 -0.006 0.000 2.515 124 A HA 0.997 5.317 4.320 0.000 0.000 0.298 124 A C -1.529 176.050 177.584 -0.010 0.000 1.059 124 A CA -0.550 51.480 52.037 -0.013 0.000 0.698 124 A CB 1.942 20.899 19.000 -0.071 0.000 1.289 124 A HN 1.427 nan 8.150 nan 0.000 0.404 125 Y N -0.995 119.328 120.300 0.038 0.000 2.625 125 Y HA 0.816 5.366 4.550 0.000 0.000 0.338 125 Y C -1.488 174.550 175.900 0.231 0.000 1.123 125 Y CA -1.669 56.526 58.100 0.158 0.000 1.046 125 Y CB 1.065 39.574 38.460 0.082 0.000 1.299 125 Y HN 0.491 nan 8.280 nan 0.000 0.464 126 I N 3.341 124.050 120.570 0.230 0.000 2.382 126 I HA 0.406 4.576 4.170 0.000 0.000 0.285 126 I C -2.575 173.614 176.117 0.120 0.000 1.007 126 I CA -2.257 59.051 61.300 0.013 0.000 1.142 126 I CB 1.759 39.757 38.000 -0.003 0.000 1.289 126 I HN 0.390 nan 8.210 nan 0.000 0.453 127 P HA 0.060 nan 4.420 nan 0.000 0.265 127 P C -0.164 177.211 177.300 0.126 0.000 1.193 127 P CA 0.029 63.258 63.100 0.214 0.000 0.765 127 P CB 1.262 33.039 31.700 0.128 0.000 0.823 128 K N 1.989 122.468 120.400 0.132 0.000 3.956 128 K HA 0.066 4.386 4.320 0.000 0.000 0.194 128 K C 0.948 177.586 176.600 0.064 0.000 1.153 128 K CA -0.071 56.260 56.287 0.074 0.000 1.676 128 K CB -0.111 32.427 32.500 0.064 0.000 2.322 128 K HN 0.198 nan 8.250 nan 0.000 0.493 129 D N 0.668 121.101 120.400 0.056 0.000 2.194 129 D HA -0.015 4.625 4.640 0.000 0.000 0.204 129 D C 0.175 176.508 176.300 0.055 0.000 0.964 129 D CA 0.674 54.702 54.000 0.045 0.000 0.846 129 D CB 0.286 41.106 40.800 0.032 0.000 0.962 129 D HN 0.220 nan 8.370 nan 0.000 0.490 130 S N -0.329 115.414 115.700 0.072 0.000 2.570 130 S HA 0.611 5.081 4.470 0.000 0.000 0.286 130 S C -0.431 174.250 174.600 0.136 0.000 1.099 130 S CA -0.979 57.268 58.200 0.078 0.000 0.913 130 S CB 2.853 66.082 63.200 0.048 0.000 1.085 130 S HN -0.159 nan 8.310 nan 0.000 0.480 131 V N 2.427 122.422 119.914 0.136 0.000 2.435 131 V HA 0.483 4.603 4.120 0.000 0.000 0.290 131 V C -0.027 176.148 176.094 0.135 0.000 1.030 131 V CA -0.721 61.706 62.300 0.210 0.000 0.881 131 V CB 1.378 33.293 31.823 0.154 0.000 0.983 131 V HN 0.931 nan 8.190 nan 0.000 0.445 132 I N 2.722 123.368 120.570 0.127 0.000 2.677 132 I HA 0.670 4.840 4.170 0.000 0.000 0.305 132 I C 1.051 177.208 176.117 0.067 0.000 0.988 132 I CA -0.171 61.148 61.300 0.032 0.000 1.260 132 I CB 1.357 39.304 38.000 -0.089 0.000 1.410 132 I HN 0.744 nan 8.210 nan 0.000 0.523 133 G N 5.755 114.577 108.800 0.037 0.000 2.365 133 G HA2 0.179 4.139 3.960 0.000 0.000 0.249 133 G HA3 0.179 4.139 3.960 0.000 0.000 0.249 133 G C 0.761 175.687 174.900 0.044 0.000 1.288 133 G CA -0.365 44.758 45.100 0.039 0.000 0.887 133 G HN 0.773 nan 8.290 nan 0.000 0.524 134 L N 2.556 123.814 121.223 0.058 0.000 1.990 134 L HA -0.236 4.104 4.340 0.000 0.000 0.213 134 L C 3.272 180.165 176.870 0.038 0.000 1.072 134 L CA 2.031 56.909 54.840 0.064 0.000 0.755 134 L CB -0.639 41.455 42.059 0.060 0.000 0.889 134 L HN 0.730 nan 8.230 nan 0.000 0.432 135 S N -0.490 115.222 115.700 0.021 0.000 2.402 135 S HA -0.202 4.268 4.470 0.000 0.000 0.233 135 S C 1.930 176.526 174.600 -0.006 0.000 1.030 135 S CA 0.967 59.171 58.200 0.006 0.000 1.003 135 S CB -0.352 62.847 63.200 -0.002 0.000 0.813 135 S HN 0.299 nan 8.310 nan 0.000 0.477 136 K N 1.484 121.878 120.400 -0.009 0.000 2.152 136 K HA 0.081 4.402 4.320 0.000 0.000 0.206 136 K C 2.014 178.596 176.600 -0.029 0.000 1.048 136 K CA 1.156 57.423 56.287 -0.032 0.000 0.933 136 K CB -0.785 31.699 32.500 -0.027 0.000 0.721 136 K HN 0.548 nan 8.250 nan 0.000 0.447 137 I N 1.522 122.093 120.570 0.001 0.000 2.133 137 I HA -0.296 3.874 4.170 0.000 0.000 0.238 137 I C 2.038 178.168 176.117 0.021 0.000 1.074 137 I CA 1.082 62.393 61.300 0.019 0.000 1.342 137 I CB -0.533 37.497 38.000 0.050 0.000 1.053 137 I HN 0.227 nan 8.210 nan 0.000 0.404 138 N N 1.218 119.929 118.700 0.018 0.000 2.049 138 N HA -0.252 4.488 4.740 0.000 0.000 0.198 138 N C 1.959 177.466 175.510 -0.004 0.000 1.030 138 N CA 1.716 54.773 53.050 0.012 0.000 0.870 138 N CB -0.430 38.059 38.487 0.004 0.000 1.045 138 N HN 0.399 nan 8.380 nan 0.000 0.434 139 R N 0.750 121.230 120.500 -0.033 0.000 2.096 139 R HA -0.072 4.268 4.340 0.000 0.000 0.240 139 R C 2.432 178.678 176.300 -0.090 0.000 1.139 139 R CA 1.091 57.147 56.100 -0.073 0.000 0.952 139 R CB -0.451 29.781 30.300 -0.113 0.000 0.854 139 R HN 0.295 nan 8.270 nan 0.000 0.436 140 I N 0.270 120.790 120.570 -0.084 0.000 2.286 140 I HA -0.268 3.902 4.170 0.000 0.000 0.248 140 I C 2.276 178.485 176.117 0.153 0.000 1.115 140 I CA 1.089 62.365 61.300 -0.038 0.000 1.392 140 I CB -0.177 37.852 38.000 0.048 0.000 1.065 140 I HN -0.003 nan 8.210 nan 0.000 0.418 141 V N 0.080 120.067 119.914 0.122 0.000 2.295 141 V HA -0.281 3.839 4.120 0.000 0.000 0.246 141 V C 2.491 178.647 176.094 0.104 0.000 1.049 141 V CA 1.641 64.028 62.300 0.144 0.000 1.024 141 V CB -0.627 31.245 31.823 0.082 0.000 0.648 141 V HN 0.424 nan 8.190 nan 0.000 0.447 142 Q N -0.997 118.826 119.800 0.037 0.000 2.124 142 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 142 Q C 2.051 178.028 176.000 -0.039 0.000 0.977 142 Q CA 1.788 57.586 55.803 -0.008 0.000 0.850 142 Q CB -0.620 28.099 28.738 -0.031 0.000 0.901 142 Q HN 0.679 nan 8.270 nan 0.000 0.429 143 F N 0.297 120.123 119.950 -0.206 0.000 2.069 143 F HA -0.240 4.287 4.527 0.000 0.000 0.298 143 F C 1.708 177.303 175.800 -0.342 0.000 1.113 143 F CA 1.396 59.182 58.000 -0.356 0.000 1.214 143 F CB -0.428 38.205 39.000 -0.613 0.000 0.978 143 F HN -0.010 nan 8.300 nan 0.000 0.474 144 F N 0.217 120.131 119.950 -0.060 0.000 2.604 144 F HA 0.079 4.606 4.527 0.000 0.000 0.298 144 F C 2.344 178.054 175.800 -0.150 0.000 1.131 144 F CA 0.758 58.678 58.000 -0.133 0.000 1.457 144 F CB -1.143 37.896 39.000 0.064 0.000 1.095 144 F HN 0.095 nan 8.300 nan 0.000 0.574 145 A N -1.086 121.739 122.820 0.008 0.000 2.072 145 A HA -0.011 4.309 4.320 0.000 0.000 0.216 145 A C 1.476 178.998 177.584 -0.104 0.000 1.156 145 A CA 0.372 52.393 52.037 -0.027 0.000 0.701 145 A CB -0.234 18.754 19.000 -0.021 0.000 0.816 145 A HN 0.128 nan 8.150 nan 0.000 0.458 146 Q N 1.085 120.771 119.800 -0.190 0.000 3.179 146 Q HA 0.277 4.617 4.340 0.000 0.000 0.328 146 Q C -0.696 175.196 176.000 -0.179 0.000 1.336 146 Q CA 0.408 56.081 55.803 -0.217 0.000 0.939 146 Q CB -0.336 28.246 28.738 -0.261 0.000 1.658 146 Q HN 0.531 nan 8.270 nan 0.000 0.486 147 R N 0.232 120.687 120.500 -0.075 0.000 2.643 147 R HA 0.400 4.740 4.340 0.000 0.000 0.269 147 R C -2.890 173.401 176.300 -0.014 0.000 1.037 147 R CA -2.044 54.042 56.100 -0.022 0.000 0.894 147 R CB 1.755 31.991 30.300 -0.108 0.000 1.238 147 R HN 0.003 nan 8.270 nan 0.000 0.459 148 P HA 0.034 nan 4.420 nan 0.000 0.267 148 P C -0.855 176.365 177.300 -0.134 0.000 1.205 148 P CA 0.100 63.042 63.100 -0.264 0.000 0.765 148 P CB 0.773 32.178 31.700 -0.492 0.000 0.828 149 Q N 1.222 120.966 119.800 -0.093 0.000 2.587 149 Q HA 0.643 4.983 4.340 0.000 0.000 0.293 149 Q C -1.201 174.757 176.000 -0.070 0.000 1.083 149 Q CA -0.933 54.834 55.803 -0.059 0.000 0.792 149 Q CB 2.441 31.168 28.738 -0.019 0.000 1.484 149 Q HN 0.100 nan 8.270 nan 0.000 0.446 150 V N 1.504 121.395 119.914 -0.038 0.000 2.577 150 V HA 0.113 4.233 4.120 0.000 0.000 0.303 150 V C 1.061 177.184 176.094 0.048 0.000 1.042 150 V CA -0.180 62.109 62.300 -0.018 0.000 0.872 150 V CB 1.855 33.651 31.823 -0.044 0.000 0.998 150 V HN 0.784 nan 8.190 nan 0.000 0.423 151 Q N 2.655 122.530 119.800 0.125 0.000 2.133 151 Q HA -0.266 4.074 4.340 0.000 0.000 0.208 151 Q C 1.468 177.507 176.000 0.065 0.000 0.991 151 Q CA 2.671 58.545 55.803 0.119 0.000 0.867 151 Q CB 0.285 29.149 28.738 0.210 0.000 0.911 151 Q HN 0.894 nan 8.270 nan 0.000 0.417 152 E N -0.240 119.993 120.200 0.054 0.000 2.153 152 E HA -0.190 4.160 4.350 0.000 0.000 0.194 152 E C 1.848 178.457 176.600 0.015 0.000 0.988 152 E CA 1.181 57.601 56.400 0.033 0.000 0.811 152 E CB -0.112 29.606 29.700 0.031 0.000 0.746 152 E HN 0.257 nan 8.360 nan 0.000 0.466 153 R N 0.267 120.773 120.500 0.010 0.000 2.062 153 R HA -0.048 4.292 4.340 0.000 0.000 0.226 153 R C 2.271 178.556 176.300 -0.025 0.000 1.125 153 R CA 0.719 56.815 56.100 -0.007 0.000 0.966 153 R CB -0.303 29.995 30.300 -0.004 0.000 0.861 153 R HN 0.224 nan 8.270 nan 0.000 0.433 154 L N 1.297 122.515 121.223 -0.007 0.000 2.051 154 L HA -0.196 4.144 4.340 0.000 0.000 0.214 154 L C 1.842 178.692 176.870 -0.032 0.000 1.076 154 L CA 2.317 57.153 54.840 -0.007 0.000 0.758 154 L CB -0.903 41.170 42.059 0.024 0.000 0.890 154 L HN 0.193 nan 8.230 nan 0.000 0.433 155 T N -0.488 114.059 114.554 -0.011 0.000 2.684 155 T HA -0.201 4.149 4.350 0.000 0.000 0.267 155 T C 1.829 176.501 174.700 -0.047 0.000 1.036 155 T CA 1.711 63.804 62.100 -0.012 0.000 1.148 155 T CB -0.283 68.592 68.868 0.011 0.000 0.863 155 T HN 0.475 nan 8.240 nan 0.000 0.436 156 Q N 1.018 120.784 119.800 -0.057 0.000 2.119 156 Q HA -0.087 4.253 4.340 0.000 0.000 0.201 156 Q C 2.505 178.419 176.000 -0.142 0.000 0.972 156 Q CA 1.212 56.970 55.803 -0.075 0.000 0.847 156 Q CB -0.322 28.384 28.738 -0.055 0.000 0.903 156 Q HN 0.683 nan 8.270 nan 0.000 0.433 157 Q N 0.306 119.971 119.800 -0.226 0.000 2.050 157 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 157 Q C 2.264 177.928 176.000 -0.560 0.000 0.980 157 Q CA 1.068 56.584 55.803 -0.479 0.000 0.840 157 Q CB -0.235 28.075 28.738 -0.713 0.000 0.898 157 Q HN 0.355 nan 8.270 nan 0.000 0.424 158 I N 0.559 120.909 120.570 -0.367 0.000 2.194 158 I HA -0.311 3.859 4.170 0.000 0.000 0.246 158 I C 2.328 178.398 176.117 -0.079 0.000 1.093 158 I CA 0.781 61.999 61.300 -0.137 0.000 1.355 158 I CB -0.304 37.694 38.000 -0.003 0.000 1.046 158 I HN 0.209 nan 8.210 nan 0.000 0.413 159 L N 0.880 122.049 121.223 -0.090 0.000 1.943 159 L HA -0.237 4.103 4.340 0.000 0.000 0.215 159 L C 2.385 179.225 176.870 -0.050 0.000 1.074 159 L CA 2.022 56.824 54.840 -0.063 0.000 0.759 159 L CB -0.623 41.398 42.059 -0.062 0.000 0.888 159 L HN 0.069 nan 8.230 nan 0.000 0.433 160 I N 0.456 120.985 120.570 -0.068 0.000 2.185 160 I HA -0.339 3.831 4.170 0.000 0.000 0.246 160 I C 2.746 178.857 176.117 -0.010 0.000 1.088 160 I CA 1.720 62.993 61.300 -0.045 0.000 1.347 160 I CB -2.245 35.719 38.000 -0.060 0.000 1.041 160 I HN 0.462 nan 8.210 nan 0.000 0.415 161 A N 0.887 123.706 122.820 -0.002 0.000 1.877 161 A HA -0.161 4.159 4.320 0.000 0.000 0.216 161 A C 2.462 180.115 177.584 0.115 0.000 1.186 161 A CA 1.361 53.481 52.037 0.140 0.000 0.620 161 A CB -0.893 18.335 19.000 0.380 0.000 0.822 161 A HN 0.398 nan 8.150 nan 0.000 0.443 162 L N -0.554 120.711 121.223 0.071 0.000 2.012 162 L HA -0.296 4.044 4.340 0.000 0.000 0.210 162 L C 3.018 179.880 176.870 -0.012 0.000 1.073 162 L CA 1.815 56.666 54.840 0.018 0.000 0.748 162 L CB -0.745 41.304 42.059 -0.017 0.000 0.891 162 L HN 0.541 nan 8.230 nan 0.000 0.431 163 Q N -0.727 119.071 119.800 -0.003 0.000 2.014 163 Q HA -0.230 4.110 4.340 0.000 0.000 0.207 163 Q C 2.120 178.120 176.000 0.000 0.000 0.993 163 Q CA 2.217 58.021 55.803 0.001 0.000 0.850 163 Q CB -0.673 28.068 28.738 0.005 0.000 0.916 163 Q HN 0.475 nan 8.270 nan 0.000 0.417 164 T N 2.015 116.572 114.554 0.005 0.000 2.597 164 T HA -0.179 4.171 4.350 0.000 0.000 0.267 164 T C 1.966 176.667 174.700 0.002 0.000 1.053 164 T CA 1.397 63.498 62.100 0.002 0.000 1.165 164 T CB -0.382 68.488 68.868 0.003 0.000 0.863 164 T HN 0.168 nan 8.240 nan 0.000 0.427 165 L N 0.093 121.326 121.223 0.017 0.000 2.083 165 L HA 0.015 4.355 4.340 0.000 0.000 0.209 165 L C 2.166 179.025 176.870 -0.017 0.000 1.083 165 L CA 1.019 55.867 54.840 0.013 0.000 0.752 165 L CB -0.373 41.717 42.059 0.052 0.000 0.899 165 L HN 0.252 nan 8.230 nan 0.000 0.433 166 L N -0.634 120.563 121.223 -0.043 0.000 2.592 166 L HA 0.180 4.520 4.340 0.000 0.000 0.227 166 L C 1.372 178.236 176.870 -0.009 0.000 1.127 166 L CA 0.327 55.129 54.840 -0.063 0.000 0.884 166 L CB -0.334 41.628 42.059 -0.161 0.000 1.065 166 L HN 0.424 nan 8.230 nan 0.000 0.457 167 G N 0.897 109.696 108.800 -0.001 0.000 2.225 167 G HA2 -0.263 3.697 3.960 0.000 0.000 0.267 167 G HA3 -0.263 3.697 3.960 0.000 0.000 0.267 167 G C 0.129 175.044 174.900 0.025 0.000 1.024 167 G CA 0.660 45.767 45.100 0.011 0.000 0.784 167 G HN 0.343 nan 8.290 nan 0.000 0.507 168 T N -0.970 113.604 114.554 0.032 0.000 2.894 168 T HA 0.485 4.835 4.350 0.000 0.000 0.309 168 T C 0.506 175.237 174.700 0.052 0.000 1.208 168 T CA -0.687 61.444 62.100 0.052 0.000 1.016 168 T CB 1.496 70.421 68.868 0.096 0.000 1.192 168 T HN -0.016 nan 8.240 nan 0.000 0.491 169 N N 1.255 119.985 118.700 0.050 0.000 2.353 169 N HA 0.037 4.777 4.740 0.000 0.000 0.185 169 N C -0.083 175.484 175.510 0.096 0.000 1.098 169 N CA 0.090 53.170 53.050 0.051 0.000 0.872 169 N CB 0.130 38.635 38.487 0.030 0.000 0.970 169 N HN 0.391 nan 8.380 nan 0.000 0.467 170 N N 1.181 119.957 118.700 0.126 0.000 2.895 170 N HA 0.115 4.855 4.740 0.000 0.000 0.277 170 N C -0.748 175.018 175.510 0.427 0.000 1.185 170 N CA 0.198 53.382 53.050 0.224 0.000 1.106 170 N CB 0.646 39.184 38.487 0.086 0.000 1.422 170 N HN -0.130 nan 8.380 nan 0.000 0.521 171 V N -0.185 119.923 119.914 0.324 0.000 3.007 171 V HA 0.887 5.007 4.120 0.000 0.000 0.311 171 V C -0.590 175.317 176.094 -0.311 0.000 1.120 171 V CA -1.069 61.262 62.300 0.052 0.000 0.980 171 V CB 2.165 33.999 31.823 0.017 0.000 1.033 171 V HN 0.430 nan 8.190 nan 0.000 0.429 172 A N 2.419 124.818 122.820 -0.701 0.000 2.520 172 A HA 0.926 5.246 4.320 0.000 0.000 0.298 172 A C -1.659 175.592 177.584 -0.556 0.000 1.051 172 A CA -0.526 50.957 52.037 -0.923 0.000 0.690 172 A CB 2.102 19.822 19.000 -2.132 0.000 1.281 172 A HN 0.795 nan 8.150 nan 0.000 0.402 173 V N 0.777 120.544 119.914 -0.244 0.000 2.709 173 V HA 0.835 4.955 4.120 0.000 0.000 0.308 173 V C -0.133 176.039 176.094 0.131 0.000 1.062 173 V CA -0.462 61.836 62.300 -0.004 0.000 0.901 173 V CB 2.079 33.893 31.823 -0.016 0.000 1.003 173 V HN 1.057 nan 8.190 nan 0.000 0.425 174 S N 4.411 120.227 115.700 0.194 0.000 2.575 174 S HA 0.809 5.279 4.470 0.000 0.000 0.278 174 S C -1.303 173.345 174.600 0.079 0.000 1.139 174 S CA -0.422 57.868 58.200 0.150 0.000 0.954 174 S CB 1.018 64.310 63.200 0.153 0.000 1.054 174 S HN 0.560 nan 8.310 nan 0.000 0.483 175 I N 3.548 124.152 120.570 0.056 0.000 2.466 175 I HA 0.425 4.595 4.170 0.000 0.000 0.289 175 I C -0.959 175.177 176.117 0.032 0.000 1.026 175 I CA -0.597 60.726 61.300 0.038 0.000 1.078 175 I CB 2.017 40.040 38.000 0.037 0.000 1.249 175 I HN 0.573 nan 8.210 nan 0.000 0.429 176 D N 6.180 126.590 120.400 0.017 0.000 2.425 176 D HA 0.703 5.343 4.640 0.000 0.000 0.240 176 D C -1.308 174.995 176.300 0.006 0.000 1.080 176 D CA -0.060 53.949 54.000 0.016 0.000 0.836 176 D CB 2.118 42.920 40.800 0.002 0.000 1.125 176 D HN 0.671 nan 8.370 nan 0.000 0.525 177 A N 2.898 125.726 122.820 0.014 0.000 2.566 177 A HA 0.633 4.953 4.320 0.000 0.000 0.292 177 A C -1.402 176.168 177.584 -0.023 0.000 1.112 177 A CA -0.599 51.417 52.037 -0.036 0.000 0.707 177 A CB 1.796 20.727 19.000 -0.114 0.000 1.302 177 A HN 0.318 nan 8.150 nan 0.000 0.409 178 V N 2.103 121.968 119.914 -0.082 0.000 2.459 178 V HA 0.389 4.509 4.120 0.000 0.000 0.295 178 V C -0.681 175.312 176.094 -0.167 0.000 1.029 178 V CA -0.488 61.763 62.300 -0.083 0.000 0.874 178 V CB 1.448 33.189 31.823 -0.137 0.000 0.985 178 V HN 0.852 nan 8.190 nan 0.000 0.438 179 H N 5.114 124.121 119.070 -0.104 0.000 2.541 179 H HA 0.228 4.784 4.556 0.000 0.000 0.316 179 H C -0.320 174.928 175.328 -0.134 0.000 1.043 179 H CA -0.193 55.835 56.048 -0.034 0.000 1.232 179 H CB 1.355 31.126 29.762 0.016 0.000 1.406 179 H HN 0.658 nan 8.280 nan 0.000 0.469 180 Y N 1.029 121.378 120.300 0.081 0.000 2.571 180 Y HA -0.152 4.398 4.550 0.000 0.000 0.294 180 Y C 2.516 178.429 175.900 0.022 0.000 1.141 180 Y CA 0.666 58.792 58.100 0.043 0.000 1.308 180 Y CB 0.027 38.499 38.460 0.020 0.000 1.002 180 Y HN 0.662 nan 8.280 nan 0.000 0.551 181 C N -3.159 116.207 119.300 0.110 0.000 2.576 181 C HA 0.230 4.690 4.460 0.000 0.000 0.267 181 C C 1.830 176.771 174.990 -0.082 0.000 1.364 181 C CA -0.277 58.695 59.018 -0.077 0.000 1.723 181 C CB -1.486 26.097 27.740 -0.262 0.000 1.778 181 C HN 0.244 nan 8.230 nan 0.000 0.572 182 V N 0.677 120.581 119.914 -0.016 0.000 3.048 182 V HA 0.063 4.183 4.120 0.000 0.000 0.241 182 V C 2.711 178.773 176.094 -0.054 0.000 1.129 182 V CA 1.494 63.774 62.300 -0.034 0.000 1.128 182 V CB -0.295 31.514 31.823 -0.024 0.000 0.849 182 V HN 0.532 nan 8.190 nan 0.000 0.475 183 K N 0.945 121.288 120.400 -0.096 0.000 2.137 183 K HA 0.076 4.396 4.320 0.000 0.000 0.202 183 K C 1.852 178.440 176.600 -0.021 0.000 1.052 183 K CA 1.249 57.467 56.287 -0.114 0.000 0.961 183 K CB -0.064 32.249 32.500 -0.312 0.000 0.741 183 K HN 0.375 nan 8.250 nan 0.000 0.452 184 A N 1.494 124.343 122.820 0.049 0.000 2.218 184 A HA 0.057 4.377 4.320 0.000 0.000 0.209 184 A C 0.718 178.330 177.584 0.048 0.000 1.168 184 A CA 0.004 52.105 52.037 0.106 0.000 0.804 184 A CB -0.068 19.056 19.000 0.208 0.000 0.834 184 A HN 0.393 nan 8.150 nan 0.000 0.482 185 R N -3.199 117.306 120.500 0.008 0.000 2.789 185 R HA 0.440 4.780 4.340 0.000 0.000 0.279 185 R C 0.502 176.784 176.300 -0.030 0.000 1.010 185 R CA 0.365 56.459 56.100 -0.010 0.000 0.855 185 R CB -0.580 29.710 30.300 -0.016 0.000 1.312 185 R HN 1.325 nan 8.270 nan 0.000 0.479 186 G N 1.319 110.104 108.800 -0.024 0.000 2.556 186 G HA2 -0.375 3.585 3.960 0.000 0.000 0.283 186 G HA3 -0.375 3.585 3.960 0.000 0.000 0.283 186 G C 0.737 175.628 174.900 -0.014 0.000 1.177 186 G CA 0.577 45.664 45.100 -0.021 0.000 0.978 186 G HN 0.778 nan 8.290 nan 0.000 0.554 187 I N 2.058 122.618 120.570 -0.016 0.000 2.567 187 I HA 0.062 4.232 4.170 0.000 0.000 0.257 187 I C 1.676 177.785 176.117 -0.013 0.000 1.184 187 I CA 1.925 63.217 61.300 -0.013 0.000 1.451 187 I CB -0.488 37.503 38.000 -0.015 0.000 1.089 187 I HN 0.592 nan 8.210 nan 0.000 0.441 188 R N 1.316 121.806 120.500 -0.017 0.000 3.267 188 R HA -0.194 4.146 4.340 0.000 0.000 0.254 188 R C -0.438 175.850 176.300 -0.019 0.000 0.993 188 R CA 0.681 56.772 56.100 -0.015 0.000 0.670 188 R CB -2.110 28.187 30.300 -0.004 0.000 1.125 188 R HN 0.412 nan 8.270 nan 0.000 0.434 189 D N -0.075 120.307 120.400 -0.030 0.000 2.380 189 D HA 0.290 4.930 4.640 0.000 0.000 0.230 189 D C 0.944 177.216 176.300 -0.045 0.000 1.154 189 D CA 0.447 54.428 54.000 -0.031 0.000 0.859 189 D CB 1.098 41.879 40.800 -0.031 0.000 1.045 189 D HN 0.386 nan 8.370 nan 0.000 0.495 190 A N 2.825 125.625 122.820 -0.033 0.000 2.209 190 A HA -0.058 4.262 4.320 0.000 0.000 0.212 190 A C 1.673 179.235 177.584 -0.037 0.000 1.158 190 A CA 1.439 53.454 52.037 -0.037 0.000 0.742 190 A CB -0.090 18.902 19.000 -0.013 0.000 0.790 190 A HN 0.607 nan 8.150 nan 0.000 0.472 191 T N -3.510 111.025 114.554 -0.030 0.000 2.958 191 T HA 0.176 4.526 4.350 0.000 0.000 0.256 191 T C 0.958 175.646 174.700 -0.019 0.000 0.983 191 T CA 0.612 62.699 62.100 -0.021 0.000 0.924 191 T CB -0.619 68.243 68.868 -0.011 0.000 1.136 191 T HN 0.443 nan 8.240 nan 0.000 0.506 192 S N 1.426 117.112 115.700 -0.023 0.000 2.600 192 S HA 0.750 5.220 4.470 0.000 0.000 0.265 192 S C 0.009 174.605 174.600 -0.006 0.000 1.325 192 S CA -0.351 57.841 58.200 -0.013 0.000 1.002 192 S CB 1.012 64.203 63.200 -0.014 0.000 0.921 192 S HN 1.075 nan 8.310 nan 0.000 0.554 193 A N 0.870 123.699 122.820 0.014 0.000 2.594 193 A HA 0.708 5.028 4.320 0.000 0.000 0.295 193 A C -0.506 177.109 177.584 0.053 0.000 1.071 193 A CA -0.903 51.157 52.037 0.038 0.000 0.685 193 A CB 1.342 20.357 19.000 0.025 0.000 1.285 193 A HN 0.790 nan 8.150 nan 0.000 0.405 194 T N 1.881 116.494 114.554 0.097 0.000 2.797 194 T HA 0.661 5.011 4.350 0.000 0.000 0.279 194 T C -0.377 174.370 174.700 0.077 0.000 0.991 194 T CA -0.162 61.990 62.100 0.087 0.000 0.979 194 T CB 1.352 70.295 68.868 0.126 0.000 0.943 194 T HN 0.631 nan 8.240 nan 0.000 0.444 195 T N 3.032 117.616 114.554 0.050 0.000 2.807 195 T HA 0.713 5.063 4.350 0.000 0.000 0.279 195 T C 0.037 174.765 174.700 0.046 0.000 0.993 195 T CA -0.856 61.268 62.100 0.041 0.000 0.970 195 T CB 1.344 70.225 68.868 0.022 0.000 0.950 195 T HN 0.765 nan 8.240 nan 0.000 0.441 196 T N -0.629 113.956 114.554 0.052 0.000 2.900 196 T HA 0.844 5.194 4.350 0.000 0.000 0.295 196 T C -0.438 174.298 174.700 0.060 0.000 1.044 196 T CA -0.902 61.230 62.100 0.053 0.000 0.995 196 T CB 1.978 70.879 68.868 0.055 0.000 1.072 196 T HN 0.718 nan 8.240 nan 0.000 0.473 197 T N -1.038 113.555 114.554 0.065 0.000 2.900 197 T HA 0.754 5.104 4.350 0.000 0.000 0.303 197 T C -1.162 173.572 174.700 0.058 0.000 1.142 197 T CA -0.742 61.410 62.100 0.088 0.000 1.007 197 T CB 1.751 70.708 68.868 0.148 0.000 1.156 197 T HN 0.783 nan 8.240 nan 0.000 0.490 198 S N 1.797 117.516 115.700 0.032 0.000 2.614 198 S HA 0.690 5.160 4.470 0.000 0.000 0.288 198 S C -0.968 173.603 174.600 -0.049 0.000 1.137 198 S CA -0.840 57.358 58.200 -0.002 0.000 0.992 198 S CB 0.894 64.082 63.200 -0.019 0.000 1.026 198 S HN 0.785 nan 8.310 nan 0.000 0.486 199 L N 1.907 123.113 121.223 -0.029 0.000 2.362 199 L HA 0.915 5.255 4.340 0.000 0.000 0.271 199 L C 0.587 177.467 176.870 0.016 0.000 1.002 199 L CA -0.703 54.108 54.840 -0.047 0.000 0.818 199 L CB 1.851 43.926 42.059 0.026 0.000 1.298 199 L HN 0.784 nan 8.230 nan 0.000 0.420 200 G N -0.228 108.607 108.800 0.058 0.000 2.735 200 G HA2 0.606 4.566 3.960 0.000 0.000 0.301 200 G HA3 0.606 4.566 3.960 0.000 0.000 0.301 200 G C 0.307 175.282 174.900 0.125 0.000 1.279 200 G CA -0.208 44.939 45.100 0.078 0.000 1.019 200 G HN 0.919 nan 8.290 nan 0.000 0.497 201 G N -0.495 108.344 108.800 0.066 0.000 2.648 201 G HA2 -0.338 3.622 3.960 0.000 0.000 0.357 201 G HA3 -0.338 3.622 3.960 0.000 0.000 0.357 201 G C 1.460 176.350 174.900 -0.017 0.000 1.342 201 G CA 0.898 46.013 45.100 0.024 0.000 0.978 201 G HN 0.987 nan 8.290 nan 0.000 0.532 202 L N -0.549 120.606 121.223 -0.113 0.000 2.189 202 L HA -0.068 4.272 4.340 0.000 0.000 0.214 202 L C 2.843 179.583 176.870 -0.216 0.000 1.097 202 L CA 1.415 56.133 54.840 -0.204 0.000 0.764 202 L CB -0.464 41.399 42.059 -0.327 0.000 0.900 202 L HN 0.403 nan 8.230 nan 0.000 0.436 203 F N -0.100 119.818 119.950 -0.054 0.000 2.546 203 F HA -0.140 4.387 4.527 0.000 0.000 0.298 203 F C 2.427 178.198 175.800 -0.048 0.000 1.120 203 F CA 1.092 59.051 58.000 -0.068 0.000 1.456 203 F CB -0.298 38.602 39.000 -0.167 0.000 1.088 203 F HN 0.001 nan 8.300 nan 0.000 0.572 204 K N -0.196 120.260 120.400 0.093 0.000 2.214 204 K HA -0.043 4.277 4.320 0.000 0.000 0.210 204 K C 2.478 179.080 176.600 0.004 0.000 1.036 204 K CA 0.899 57.215 56.287 0.048 0.000 0.958 204 K CB -0.209 32.314 32.500 0.038 0.000 0.973 204 K HN 0.119 nan 8.250 nan 0.000 0.466 205 S N 0.222 115.914 115.700 -0.013 0.000 2.348 205 S HA -0.085 4.385 4.470 0.000 0.000 0.221 205 S C 1.214 175.786 174.600 -0.046 0.000 1.033 205 S CA 1.070 59.252 58.200 -0.029 0.000 1.010 205 S CB -0.415 62.767 63.200 -0.031 0.000 0.891 205 S HN 0.164 nan 8.310 nan 0.000 0.442 206 S N 1.229 116.891 115.700 -0.064 0.000 2.430 206 S HA 0.247 4.717 4.470 0.000 0.000 0.282 206 S C 0.847 175.404 174.600 -0.072 0.000 1.186 206 S CA -0.485 57.673 58.200 -0.070 0.000 1.060 206 S CB 0.928 64.072 63.200 -0.094 0.000 0.966 206 S HN 0.506 nan 8.310 nan 0.000 0.501 207 Q N 5.051 124.803 119.800 -0.079 0.000 2.135 207 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 207 Q C 1.747 177.693 176.000 -0.091 0.000 0.981 207 Q CA 2.386 58.107 55.803 -0.137 0.000 0.856 207 Q CB -0.471 28.202 28.738 -0.109 0.000 0.902 207 Q HN 0.885 nan 8.270 nan 0.000 0.425 208 N N -1.172 117.510 118.700 -0.029 0.000 2.013 208 N HA -0.151 4.589 4.740 0.000 0.000 0.195 208 N C 1.444 176.977 175.510 0.037 0.000 1.051 208 N CA 2.661 55.721 53.050 0.015 0.000 0.851 208 N CB -0.808 37.678 38.487 -0.002 0.000 1.044 208 N HN 0.266 nan 8.380 nan 0.000 0.422 209 T N 0.569 115.115 114.554 -0.014 0.000 2.652 209 T HA -0.173 4.177 4.350 0.000 0.000 0.267 209 T C 1.871 176.659 174.700 0.147 0.000 1.039 209 T CA 1.422 63.510 62.100 -0.020 0.000 1.153 209 T CB -0.419 68.306 68.868 -0.237 0.000 0.863 209 T HN 0.321 nan 8.240 nan 0.000 0.428 210 R N 0.225 120.796 120.500 0.119 0.000 2.113 210 R HA -0.197 4.143 4.340 0.000 0.000 0.244 210 R C 2.218 178.701 176.300 0.304 0.000 1.142 210 R CA 2.058 58.291 56.100 0.221 0.000 0.953 210 R CB -0.431 29.886 30.300 0.027 0.000 0.860 210 R HN 0.635 nan 8.270 nan 0.000 0.438 211 H N -0.877 118.289 119.070 0.159 0.000 2.462 211 H HA -0.012 4.544 4.556 0.000 0.000 0.292 211 H C 1.866 177.268 175.328 0.123 0.000 1.049 211 H CA 0.831 56.951 56.048 0.121 0.000 1.334 211 H CB 0.286 30.091 29.762 0.072 0.000 1.404 211 H HN 0.436 nan 8.280 nan 0.000 0.544 212 E N 0.256 120.619 120.200 0.272 0.000 2.106 212 E HA -0.168 4.182 4.350 0.000 0.000 0.192 212 E C 1.560 178.312 176.600 0.253 0.000 0.984 212 E CA 0.825 57.353 56.400 0.214 0.000 0.806 212 E CB 0.021 29.837 29.700 0.194 0.000 0.750 212 E HN 0.383 nan 8.360 nan 0.000 0.458 213 F N 1.168 121.240 119.950 0.204 0.000 2.098 213 F HA -0.077 4.450 4.527 0.000 0.000 0.294 213 F C 1.852 177.707 175.800 0.091 0.000 1.107 213 F CA 1.079 59.177 58.000 0.164 0.000 1.234 213 F CB -0.250 38.864 39.000 0.190 0.000 1.002 213 F HN -0.112 nan 8.300 nan 0.000 0.472 214 L N 0.382 121.614 121.223 0.016 0.000 2.042 214 L HA -0.226 4.114 4.340 0.000 0.000 0.210 214 L C 2.795 179.553 176.870 -0.186 0.000 1.076 214 L CA 1.657 56.407 54.840 -0.150 0.000 0.749 214 L CB -0.801 41.334 42.059 0.125 0.000 0.893 214 L HN 0.166 nan 8.230 nan 0.000 0.432 215 R N 0.594 121.053 120.500 -0.068 0.000 2.091 215 R HA -0.197 4.143 4.340 0.000 0.000 0.238 215 R C 2.138 178.361 176.300 -0.129 0.000 1.136 215 R CA 1.678 57.731 56.100 -0.078 0.000 0.959 215 R CB -0.195 30.099 30.300 -0.010 0.000 0.856 215 R HN 0.358 nan 8.270 nan 0.000 0.437 216 A N 0.646 123.385 122.820 -0.136 0.000 2.119 216 A HA 0.104 4.424 4.320 0.000 0.000 0.216 216 A C 0.947 178.283 177.584 -0.413 0.000 1.152 216 A CA 0.212 52.179 52.037 -0.116 0.000 0.708 216 A CB 0.030 19.058 19.000 0.047 0.000 0.805 216 A HN 0.128 nan 8.150 nan 0.000 0.460 217 V N -0.359 119.250 119.914 -0.510 0.000 2.924 217 V HA 0.371 4.491 4.120 0.000 0.000 0.305 217 V C 0.865 176.660 176.094 -0.498 0.000 1.073 217 V CA 0.082 62.064 62.300 -0.531 0.000 1.098 217 V CB 0.673 32.173 31.823 -0.540 0.000 1.000 217 V HN 0.745 nan 8.190 nan 0.000 0.484 218 R N 2.409 122.672 120.500 -0.395 0.000 2.814 218 R HA -0.134 4.207 4.340 0.000 0.000 0.292 218 R C -0.863 175.271 176.300 -0.276 0.000 0.983 218 R CA 0.267 56.217 56.100 -0.250 0.000 0.646 218 R CB -2.477 27.717 30.300 -0.176 0.000 1.571 218 R HN 0.873 nan 8.270 nan 0.000 0.422 219 H N 2.900 121.966 119.070 -0.006 0.000 2.556 219 H HA 0.137 4.693 4.556 0.000 0.000 0.240 219 H C -0.014 175.343 175.328 0.048 0.000 1.543 219 H CA -0.499 55.559 56.048 0.017 0.000 1.287 219 H CB 0.268 30.029 29.762 -0.002 0.000 1.529 219 H HN 0.305 nan 8.280 nan 0.000 0.553 220 H N 4.139 123.250 119.070 0.068 0.000 3.440 220 H HA -0.073 4.483 4.556 0.000 0.000 0.232 220 H C -0.205 175.150 175.328 0.045 0.000 1.130 220 H CA 0.477 56.549 56.048 0.040 0.000 1.459 220 H CB -0.618 29.154 29.762 0.017 0.000 1.607 220 H HN 0.678 nan 8.280 nan 0.000 0.515 221 N N 0.000 118.722 118.700 0.037 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 53.084 53.050 0.057 0.000 0.885 221 N CB 0.000 38.548 38.487 0.101 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667