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 1a9c_1_I DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTS 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 0.000 177.304 177.300 0.006 0.000 1.155 1 P CA 0.000 63.102 63.100 0.004 0.000 0.800 1 P CB 0.000 31.701 31.700 0.001 0.000 0.726 2 S N -1.046 114.658 115.700 0.007 0.000 6.311 2 S HA 0.099 nan 4.470 nan 0.000 0.100 2 S C -1.005 173.604 174.600 0.016 0.000 1.196 2 S CA 0.237 58.444 58.200 0.013 0.000 1.375 2 S CB 0.531 63.737 63.200 0.011 0.000 1.972 2 S HN -0.372 7.941 8.310 0.005 0.000 0.578 3 L N 3.224 124.451 121.223 0.007 0.000 2.350 3 L HA 0.128 nan 4.340 nan 0.000 0.275 3 L C -0.190 176.676 176.870 -0.007 0.000 1.099 3 L CA -0.260 54.582 54.840 0.004 0.000 0.808 3 L CB 0.858 42.902 42.059 -0.025 0.000 1.149 3 L HN -0.160 8.069 8.230 -0.002 0.000 0.442 4 S N 3.746 119.446 115.700 0.001 0.000 2.600 4 S HA 0.039 nan 4.470 nan 0.000 0.265 4 S C 0.792 175.374 174.600 -0.031 0.000 1.325 4 S CA -0.387 57.813 58.200 0.001 0.000 1.002 4 S CB 1.064 64.285 63.200 0.036 0.000 0.921 4 S HN 0.117 8.439 8.310 0.019 0.000 0.554 5 K N 2.582 122.969 120.400 -0.022 0.000 2.063 5 K HA -0.411 nan 4.320 nan 0.000 0.208 5 K C 2.297 178.860 176.600 -0.062 0.000 1.048 5 K CA 3.811 60.077 56.287 -0.035 0.000 0.928 5 K CB -0.378 32.111 32.500 -0.017 0.000 0.713 5 K HN 0.588 8.834 8.250 -0.007 0.000 0.442 6 E N -1.275 118.897 120.200 -0.047 0.000 2.031 6 E HA -0.292 nan 4.350 nan 0.000 0.193 6 E C 1.964 178.380 176.600 -0.306 0.000 0.994 6 E CA 3.065 59.419 56.400 -0.075 0.000 0.800 6 E CB -0.892 28.852 29.700 0.074 0.000 0.752 6 E HN 0.161 8.505 8.360 -0.011 0.010 0.447 7 A N -0.863 121.714 122.820 -0.404 0.000 1.873 7 A HA -0.355 nan 4.320 nan 0.000 0.218 7 A C 2.082 179.432 177.584 -0.390 0.000 1.193 7 A CA 3.053 54.710 52.037 -0.632 0.000 0.629 7 A CB -0.968 17.889 19.000 -0.238 0.000 0.826 7 A HN -0.515 7.517 8.150 -0.196 0.000 0.447 8 A N -1.629 121.053 122.820 -0.230 0.000 1.883 8 A HA -0.343 nan 4.320 nan 0.000 0.217 8 A C 2.041 179.534 177.584 -0.151 0.000 1.186 8 A CA 3.059 54.997 52.037 -0.166 0.000 0.624 8 A CB -0.838 18.102 19.000 -0.099 0.000 0.822 8 A HN -0.209 7.835 8.150 -0.177 0.000 0.444 9 L N -1.700 119.441 121.223 -0.138 0.000 1.971 9 L HA -0.518 nan 4.340 nan 0.000 0.215 9 L C 2.284 179.094 176.870 -0.100 0.000 1.072 9 L CA 3.419 58.198 54.840 -0.102 0.000 0.758 9 L CB -0.447 41.568 42.059 -0.073 0.000 0.889 9 L HN 0.060 8.209 8.230 -0.136 0.000 0.433 10 V N -1.249 118.592 119.914 -0.121 0.000 2.287 10 V HA -0.557 nan 4.120 nan 0.000 0.248 10 V C 1.980 178.092 176.094 0.031 0.000 1.053 10 V CA 4.638 66.931 62.300 -0.012 0.000 1.027 10 V CB -1.056 30.761 31.823 -0.011 0.000 0.646 10 V HN 0.313 8.384 8.190 -0.199 0.000 0.447 11 H N -0.356 118.565 119.070 -0.248 0.000 2.290 11 H HA -0.459 nan 4.556 nan 0.000 0.298 11 H C 1.926 177.144 175.328 -0.183 0.000 1.087 11 H CA 3.823 59.637 56.048 -0.390 0.000 1.291 11 H CB -0.135 29.067 29.762 -0.934 0.000 1.369 11 H HN 0.168 8.326 8.280 -0.203 0.000 0.492 12 E N -0.931 119.066 120.200 -0.338 0.000 2.058 12 E HA -0.489 nan 4.350 nan 0.000 0.194 12 E C 2.295 178.771 176.600 -0.207 0.000 0.997 12 E CA 3.030 59.243 56.400 -0.313 0.000 0.801 12 E CB -0.156 29.441 29.700 -0.172 0.000 0.746 12 E HN -0.071 8.169 8.360 -0.201 0.000 0.450 13 A N -0.127 122.620 122.820 -0.122 0.000 1.892 13 A HA -0.289 nan 4.320 nan 0.000 0.218 13 A C 2.227 179.773 177.584 -0.064 0.000 1.188 13 A CA 3.226 55.221 52.037 -0.070 0.000 0.631 13 A CB -0.792 18.188 19.000 -0.033 0.000 0.822 13 A HN 0.065 8.150 8.150 -0.108 0.000 0.447 14 L N -2.343 118.852 121.223 -0.048 0.000 1.994 14 L HA -0.446 nan 4.340 nan 0.000 0.208 14 L C 2.405 179.239 176.870 -0.059 0.000 1.071 14 L CA 3.223 58.055 54.840 -0.013 0.000 0.745 14 L CB -0.413 41.707 42.059 0.102 0.000 0.892 14 L HN -0.102 8.108 8.230 -0.034 0.000 0.431 15 V N -1.110 118.709 119.914 -0.158 0.000 2.332 15 V HA -0.486 nan 4.120 nan 0.000 0.248 15 V C 2.650 178.682 176.094 -0.102 0.000 1.055 15 V CA 3.896 66.100 62.300 -0.160 0.000 1.038 15 V CB -1.277 30.364 31.823 -0.302 0.000 0.651 15 V HN -0.039 7.996 8.190 -0.257 0.000 0.450 16 A N 0.702 123.459 122.820 -0.105 0.000 1.883 16 A HA -0.274 nan 4.320 nan 0.000 0.217 16 A C 1.562 179.118 177.584 -0.047 0.000 1.186 16 A CA 3.029 55.024 52.037 -0.070 0.000 0.624 16 A CB -0.419 18.541 19.000 -0.067 0.000 0.822 16 A HN 0.505 8.575 8.150 -0.134 0.000 0.444 17 R N -3.202 117.273 120.500 -0.041 0.000 2.307 17 R HA 0.034 nan 4.340 nan 0.000 0.199 17 R C 0.037 176.325 176.300 -0.020 0.000 1.000 17 R CA -0.887 55.197 56.100 -0.027 0.000 1.023 17 R CB -0.171 30.115 30.300 -0.024 0.000 0.908 17 R HN -0.154 8.087 8.270 -0.048 0.000 0.473 18 G N -2.469 106.317 108.800 -0.023 0.000 2.176 18 G HA2 -0.341 nan 3.960 nan 0.000 0.252 18 G HA3 -0.341 nan 3.960 nan 0.000 0.252 18 G C 0.035 174.935 174.900 0.001 0.000 1.024 18 G CA 0.698 45.791 45.100 -0.012 0.000 0.755 18 G HN -0.369 7.695 8.290 -0.035 0.205 0.507 19 L N -2.142 119.083 121.223 0.003 0.000 2.667 19 L HA 0.172 nan 4.340 nan 0.000 0.232 19 L C -0.738 176.161 176.870 0.048 0.000 1.138 19 L CA -0.825 54.023 54.840 0.014 0.000 0.921 19 L CB 0.192 42.247 42.059 -0.007 0.000 1.180 19 L HN -0.294 7.904 8.230 -0.006 0.029 0.487 20 E N -2.293 117.949 120.200 0.071 0.000 2.392 20 E HA -0.063 nan 4.350 nan 0.000 0.259 20 E C -0.017 176.655 176.600 0.120 0.000 1.108 20 E CA -0.094 56.394 56.400 0.146 0.000 0.916 20 E CB 1.016 30.817 29.700 0.169 0.000 0.989 20 E HN -0.570 7.752 8.360 0.042 0.063 0.432 21 T N 4.900 119.543 114.554 0.148 0.000 2.901 21 T HA 0.181 nan 4.350 nan 0.000 0.301 21 T C -1.885 172.853 174.700 0.062 0.000 1.012 21 T CA -0.684 61.466 62.100 0.083 0.000 1.135 21 T CB -0.264 68.641 68.868 0.063 0.000 0.936 21 T HN 0.239 8.610 8.240 0.218 0.000 0.539 22 P HA -0.073 nan 4.420 nan 0.000 0.258 22 P C -1.440 175.863 177.300 0.005 0.000 1.214 22 P CA 0.479 63.586 63.100 0.011 0.000 0.872 22 P CB -0.143 31.549 31.700 -0.014 0.000 0.890 23 L N 2.908 124.147 121.223 0.027 0.000 2.401 23 L HA 0.314 nan 4.340 nan 0.000 0.266 23 L C -0.367 176.514 176.870 0.019 0.000 0.991 23 L CA -0.598 54.255 54.840 0.022 0.000 0.818 23 L CB 2.607 44.696 42.059 0.051 0.000 1.321 23 L HN 0.026 8.282 8.230 0.044 0.000 0.413 24 R N 3.320 123.821 120.500 0.002 0.000 2.407 24 R HA 0.431 nan 4.340 nan 0.000 0.303 24 R C -1.899 174.399 176.300 -0.003 0.000 0.981 24 R CA -2.619 53.478 56.100 -0.005 0.000 0.905 24 R CB 0.350 30.639 30.300 -0.019 0.000 1.099 24 R HN 0.223 8.490 8.270 -0.005 0.000 0.459 25 P HA 0.054 nan 4.420 nan 0.000 0.267 25 P C -1.797 175.490 177.300 -0.020 0.000 1.200 25 P CA -1.183 61.914 63.100 -0.005 0.000 0.772 25 P CB -0.086 31.609 31.700 -0.007 0.000 0.855 26 P HA -0.123 nan 4.420 nan 0.000 0.243 26 P C -0.055 177.216 177.300 -0.048 0.000 1.134 26 P CA 0.332 63.426 63.100 -0.010 0.000 1.109 26 P CB -0.501 31.207 31.700 0.013 0.000 1.140 27 V N 4.431 124.288 119.914 -0.094 0.000 2.311 27 V HA -0.352 nan 4.120 nan 0.000 0.259 27 V C 0.535 176.346 176.094 -0.472 0.000 1.086 27 V CA 1.999 64.145 62.300 -0.257 0.000 1.078 27 V CB -0.420 31.274 31.823 -0.215 0.000 0.668 27 V HN 0.706 8.860 8.190 -0.060 0.000 0.452 28 H N -5.054 114.028 119.070 0.021 0.000 3.046 28 H HA 0.200 nan 4.556 nan 0.000 0.361 28 H C -1.326 174.015 175.328 0.021 0.000 1.235 28 H CA -1.406 54.654 56.048 0.019 0.000 1.146 28 H CB 2.459 32.233 29.762 0.020 0.000 1.859 28 H HN -0.583 7.681 8.280 0.007 0.020 0.548 29 E N 2.754 123.051 120.200 0.161 0.000 1.800 29 E HA -0.124 nan 4.350 nan 0.000 0.262 29 E C -0.839 175.809 176.600 0.080 0.000 1.219 29 E CA 0.369 56.823 56.400 0.090 0.000 1.051 29 E CB -0.995 28.744 29.700 0.066 0.000 1.074 29 E HN 0.316 8.787 8.360 0.185 0.000 0.433 30 M N 3.636 123.284 119.600 0.081 0.000 2.363 30 M HA 0.069 nan 4.480 nan 0.000 0.343 30 M C -0.442 175.890 176.300 0.053 0.000 1.165 30 M CA -0.622 54.718 55.300 0.068 0.000 1.046 30 M CB 1.636 34.284 32.600 0.080 0.000 1.648 30 M HN -0.245 8.075 8.290 0.083 0.020 0.452 31 D N 3.128 123.553 120.400 0.042 0.000 2.341 31 D HA 0.085 nan 4.640 nan 0.000 0.245 31 D C 0.407 176.732 176.300 0.042 0.000 1.106 31 D CA 0.383 54.405 54.000 0.036 0.000 0.905 31 D CB 1.004 41.820 40.800 0.026 0.000 1.202 31 D HN -0.044 8.350 8.370 0.040 0.000 0.426 32 N N 2.085 120.810 118.700 0.042 0.000 2.272 32 N HA -0.380 nan 4.740 nan 0.000 0.185 32 N C 1.851 177.389 175.510 0.046 0.000 1.014 32 N CA 3.317 56.397 53.050 0.050 0.000 0.870 32 N CB -0.183 38.332 38.487 0.047 0.000 0.975 32 N HN 0.582 8.985 8.380 0.038 0.000 0.433 33 E N -1.869 118.351 120.200 0.033 0.000 2.051 33 E HA -0.305 nan 4.350 nan 0.000 0.192 33 E C 2.260 178.877 176.600 0.028 0.000 0.991 33 E CA 4.087 60.502 56.400 0.024 0.000 0.799 33 E CB -0.418 29.290 29.700 0.013 0.000 0.748 33 E HN 0.616 8.970 8.360 0.030 0.023 0.449 34 T N -2.859 111.713 114.554 0.031 0.000 2.857 34 T HA -0.134 nan 4.350 nan 0.000 0.266 34 T C 2.141 176.870 174.700 0.047 0.000 1.048 34 T CA 3.301 65.420 62.100 0.032 0.000 1.139 34 T CB -0.769 68.117 68.868 0.030 0.000 0.874 34 T HN -0.650 7.520 8.240 0.031 0.089 0.455 35 R N 1.688 122.225 120.500 0.061 0.000 2.083 35 R HA -0.400 nan 4.340 nan 0.000 0.237 35 R C 2.213 178.568 176.300 0.091 0.000 1.137 35 R CA 3.882 60.032 56.100 0.083 0.000 0.951 35 R CB -0.219 30.136 30.300 0.090 0.000 0.851 35 R HN 0.078 8.382 8.270 0.057 0.000 0.434 36 K N -0.623 119.824 120.400 0.077 0.000 2.032 36 K HA -0.370 nan 4.320 nan 0.000 0.209 36 K C 2.457 179.096 176.600 0.065 0.000 1.048 36 K CA 3.436 59.768 56.287 0.075 0.000 0.927 36 K CB -0.253 32.281 32.500 0.057 0.000 0.712 36 K HN 0.282 8.464 8.250 0.068 0.108 0.441 37 S N 0.151 115.880 115.700 0.048 0.000 2.383 37 S HA -0.327 nan 4.470 nan 0.000 0.229 37 S C 2.344 176.954 174.600 0.017 0.000 1.030 37 S CA 3.227 61.449 58.200 0.037 0.000 1.002 37 S CB -0.325 62.887 63.200 0.019 0.000 0.829 37 S HN -0.216 8.119 8.310 0.041 0.000 0.467 38 L N 2.020 123.255 121.223 0.021 0.000 2.027 38 L HA -0.322 nan 4.340 nan 0.000 0.206 38 L C 2.141 179.019 176.870 0.013 0.000 1.074 38 L CA 3.002 57.832 54.840 -0.016 0.000 0.745 38 L CB -0.383 41.704 42.059 0.047 0.000 0.898 38 L HN -0.077 8.177 8.230 0.039 0.000 0.433 39 I N -0.832 119.810 120.570 0.120 0.000 2.163 39 I HA -0.631 nan 4.170 nan 0.000 0.243 39 I C 1.734 177.910 176.117 0.097 0.000 1.085 39 I CA 4.185 65.595 61.300 0.182 0.000 1.347 39 I CB -0.499 37.609 38.000 0.181 0.000 1.044 39 I HN 0.228 8.506 8.210 0.114 0.000 0.408 40 A N -1.328 121.518 122.820 0.044 0.000 1.940 40 A HA -0.311 nan 4.320 nan 0.000 0.219 40 A C 2.058 179.630 177.584 -0.020 0.000 1.176 40 A CA 3.440 55.483 52.037 0.010 0.000 0.631 40 A CB -1.082 17.964 19.000 0.077 0.000 0.814 40 A HN 0.611 8.687 8.150 0.056 0.107 0.446 41 G N -1.654 107.114 108.800 -0.054 0.000 2.459 41 G HA2 -0.379 nan 3.960 nan 0.000 0.217 41 G HA3 -0.379 nan 3.960 nan 0.000 0.217 41 G C 1.408 176.242 174.900 -0.111 0.000 1.183 41 G CA 2.242 47.269 45.100 -0.122 0.000 0.776 41 G HN 0.061 8.235 8.290 -0.046 0.088 0.552 42 H N 2.572 121.654 119.070 0.019 0.000 2.387 42 H HA -0.165 nan 4.556 nan 0.000 0.299 42 H C 2.648 177.981 175.328 0.009 0.000 1.090 42 H CA 3.218 59.278 56.048 0.021 0.000 1.332 42 H CB -0.203 29.582 29.762 0.039 0.000 1.386 42 H HN -0.229 7.933 8.280 -0.197 0.000 0.516 43 M N -1.233 118.432 119.600 0.109 0.000 2.159 43 M HA -0.249 nan 4.480 nan 0.000 0.263 43 M C 2.440 178.740 176.300 -0.001 0.000 1.063 43 M CA 1.899 57.221 55.300 0.035 0.000 1.110 43 M CB -1.549 31.034 32.600 -0.028 0.000 1.374 43 M HN 0.321 8.603 8.290 0.105 0.072 0.411 44 T N 3.037 117.576 114.554 -0.025 0.000 2.684 44 T HA -0.382 nan 4.350 nan 0.000 0.267 44 T C 2.218 176.913 174.700 -0.009 0.000 1.036 44 T CA 5.241 67.316 62.100 -0.041 0.000 1.148 44 T CB -0.788 68.050 68.868 -0.051 0.000 0.863 44 T HN 0.363 8.512 8.240 -0.030 0.072 0.436 45 E N 1.271 121.480 120.200 0.016 0.000 2.038 45 E HA -0.347 nan 4.350 nan 0.000 0.195 45 E C 2.280 178.899 176.600 0.032 0.000 1.000 45 E CA 3.036 59.455 56.400 0.033 0.000 0.803 45 E CB -0.627 29.116 29.700 0.071 0.000 0.750 45 E HN -0.452 7.919 8.360 0.017 0.000 0.448 46 I N 0.083 120.680 120.570 0.043 0.000 2.163 46 I HA -0.567 nan 4.170 nan 0.000 0.243 46 I C 2.292 178.421 176.117 0.020 0.000 1.085 46 I CA 3.864 65.185 61.300 0.035 0.000 1.347 46 I CB -0.174 37.853 38.000 0.045 0.000 1.044 46 I HN -0.012 8.235 8.210 0.062 0.000 0.408 47 M N -1.956 117.649 119.600 0.009 0.000 2.159 47 M HA -0.526 nan 4.480 nan 0.000 0.263 47 M C 2.341 178.640 176.300 -0.002 0.000 1.063 47 M CA 4.179 59.477 55.300 -0.002 0.000 1.110 47 M CB -0.338 32.250 32.600 -0.021 0.000 1.374 47 M HN 0.073 8.367 8.290 0.007 0.000 0.411 48 Q N -0.609 119.191 119.800 -0.001 0.000 2.119 48 Q HA -0.251 nan 4.340 nan 0.000 0.201 48 Q C 3.251 179.254 176.000 0.005 0.000 0.972 48 Q CA 2.974 58.777 55.803 0.000 0.000 0.847 48 Q CB -0.039 28.699 28.738 0.000 0.000 0.903 48 Q HN -0.039 8.155 8.270 -0.001 0.075 0.433 49 L N -0.251 120.979 121.223 0.010 0.000 2.191 49 L HA -0.295 nan 4.340 nan 0.000 0.212 49 L C 1.512 178.388 176.870 0.010 0.000 1.103 49 L CA 2.835 57.682 54.840 0.012 0.000 0.769 49 L CB -0.113 41.955 42.059 0.016 0.000 0.908 49 L HN 0.205 8.365 8.230 0.013 0.078 0.438 50 L N -4.864 116.365 121.223 0.010 0.000 2.591 50 L HA -0.045 nan 4.340 nan 0.000 0.228 50 L C -0.118 176.756 176.870 0.006 0.000 1.133 50 L CA 0.108 54.954 54.840 0.009 0.000 0.880 50 L CB -0.014 42.051 42.059 0.011 0.000 1.033 50 L HN -0.546 7.551 8.230 0.010 0.138 0.450 51 N N -3.893 114.810 118.700 0.004 0.000 2.818 51 N HA -0.332 nan 4.740 nan 0.000 0.250 51 N C -0.531 174.979 175.510 -0.000 0.000 1.108 51 N CA 1.155 54.206 53.050 0.002 0.000 0.745 51 N CB -1.696 36.793 38.487 0.003 0.000 1.104 51 N HN -0.118 8.053 8.380 0.005 0.212 0.557 52 L N -0.440 120.782 121.223 -0.002 0.000 2.380 52 L HA 0.024 nan 4.340 nan 0.000 0.273 52 L C 0.224 177.089 176.870 -0.008 0.000 1.138 52 L CA -0.003 54.834 54.840 -0.006 0.000 0.832 52 L CB 0.482 42.535 42.059 -0.009 0.000 1.124 52 L HN -0.598 7.605 8.230 -0.002 0.026 0.454 53 D N 3.658 124.053 120.400 -0.008 0.000 2.470 53 D HA -0.000 nan 4.640 nan 0.000 0.226 53 D C 0.772 177.064 176.300 -0.013 0.000 1.196 53 D CA -0.847 53.147 54.000 -0.009 0.000 0.979 53 D CB -0.723 40.074 40.800 -0.006 0.000 1.059 53 D HN 0.270 8.636 8.370 -0.007 0.000 0.515 54 L N 4.199 125.412 121.223 -0.018 0.000 2.642 54 L HA -0.217 nan 4.340 nan 0.000 0.236 54 L C 0.477 177.335 176.870 -0.019 0.000 1.169 54 L CA 1.549 56.373 54.840 -0.026 0.000 0.851 54 L CB -0.702 41.337 42.059 -0.035 0.000 0.968 54 L HN -0.149 8.047 8.230 -0.016 0.024 0.453 55 A N -2.347 120.466 122.820 -0.011 0.000 2.169 55 A HA -0.032 nan 4.320 nan 0.000 0.212 55 A C 0.115 177.696 177.584 -0.005 0.000 1.153 55 A CA -0.132 51.901 52.037 -0.006 0.000 0.756 55 A CB 0.482 19.480 19.000 -0.003 0.000 0.813 55 A HN -0.569 7.730 8.150 -0.010 -0.155 0.471 56 D N 0.058 120.454 120.400 -0.008 0.000 2.417 56 D HA -0.128 nan 4.640 nan 0.000 0.250 56 D C 1.040 177.337 176.300 -0.005 0.000 1.166 56 D CA 0.630 54.626 54.000 -0.006 0.000 0.881 56 D CB 1.546 42.341 40.800 -0.008 0.000 1.164 56 D HN -0.573 7.633 8.370 -0.010 0.158 0.467 57 D N 6.028 126.427 120.400 -0.002 0.000 2.170 57 D HA -0.423 nan 4.640 nan 0.000 0.193 57 D C 1.115 177.415 176.300 -0.000 0.000 1.004 57 D CA 3.290 57.291 54.000 0.001 0.000 0.860 57 D CB -0.355 40.446 40.800 0.001 0.000 0.931 57 D HN 0.496 8.865 8.370 -0.002 0.000 0.448 58 S N -0.590 115.107 115.700 -0.005 0.000 2.329 58 S HA -0.157 nan 4.470 nan 0.000 0.215 58 S C 2.316 176.907 174.600 -0.015 0.000 1.031 58 S CA 1.790 59.986 58.200 -0.007 0.000 0.985 58 S CB 0.242 63.437 63.200 -0.009 0.000 0.917 58 S HN -0.822 7.621 8.310 -0.005 -0.136 0.441 59 L N 1.913 123.124 121.223 -0.020 0.000 2.129 59 L HA -0.403 nan 4.340 nan 0.000 0.212 59 L C 2.350 179.190 176.870 -0.050 0.000 1.087 59 L CA 2.585 57.405 54.840 -0.033 0.000 0.757 59 L CB -0.198 41.844 42.059 -0.028 0.000 0.896 59 L HN -0.612 7.843 8.230 -0.016 -0.234 0.434 60 M N -0.521 119.058 119.600 -0.036 0.000 2.116 60 M HA -0.477 nan 4.480 nan 0.000 0.255 60 M C 1.193 177.445 176.300 -0.079 0.000 1.075 60 M CA 3.445 58.721 55.300 -0.039 0.000 1.087 60 M CB 0.023 32.624 32.600 0.000 0.000 1.340 60 M HN 0.157 8.411 8.290 -0.021 0.023 0.402 61 E N -5.161 115.017 120.200 -0.037 0.000 2.474 61 E HA 0.138 nan 4.350 nan 0.000 0.195 61 E C 1.093 177.632 176.600 -0.101 0.000 1.039 61 E CA 0.274 56.673 56.400 -0.002 0.000 0.881 61 E CB 0.342 30.127 29.700 0.142 0.000 0.970 61 E HN -0.585 7.744 8.360 -0.017 0.021 0.486 62 T N 3.373 117.852 114.554 -0.125 0.000 2.684 62 T HA -0.110 nan 4.350 nan 0.000 0.267 62 T C -0.736 173.867 174.700 -0.161 0.000 1.036 62 T CA 6.818 68.851 62.100 -0.112 0.000 1.148 62 T CB -2.275 66.540 68.868 -0.087 0.000 0.863 62 T HN -0.088 7.925 8.240 -0.111 0.160 0.436 63 P HA -0.190 nan 4.420 nan 0.000 0.216 63 P C 1.690 178.886 177.300 -0.174 0.000 1.150 63 P CA 3.415 66.376 63.100 -0.231 0.000 0.837 63 P CB -0.216 31.311 31.700 -0.288 0.000 0.786 64 H N -2.090 116.948 119.070 -0.053 0.000 2.270 64 H HA -0.260 nan 4.556 nan 0.000 0.299 64 H C 2.648 177.938 175.328 -0.064 0.000 1.077 64 H CA 3.714 59.733 56.048 -0.049 0.000 1.294 64 H CB -0.238 29.503 29.762 -0.035 0.000 1.371 64 H HN -0.812 7.114 8.280 -0.563 0.017 0.491 65 R N -0.743 119.784 120.500 0.045 0.000 2.103 65 R HA -0.414 nan 4.340 nan 0.000 0.242 65 R C 2.698 178.947 176.300 -0.085 0.000 1.142 65 R CA 3.622 59.712 56.100 -0.016 0.000 0.960 65 R CB -0.273 30.011 30.300 -0.026 0.000 0.858 65 R HN 0.001 8.299 8.270 0.046 0.000 0.439 66 I N -0.748 119.729 120.570 -0.153 0.000 2.202 66 I HA -0.461 nan 4.170 nan 0.000 0.242 66 I C 1.392 177.265 176.117 -0.406 0.000 1.091 66 I CA 3.687 64.789 61.300 -0.329 0.000 1.368 66 I CB -0.343 37.431 38.000 -0.377 0.000 1.058 66 I HN 0.342 8.464 8.210 -0.132 0.009 0.410 67 A N -0.436 122.256 122.820 -0.214 0.000 1.883 67 A HA -0.402 nan 4.320 nan 0.000 0.217 67 A C 1.541 179.122 177.584 -0.005 0.000 1.186 67 A CA 3.544 55.531 52.037 -0.084 0.000 0.624 67 A CB -1.070 17.935 19.000 0.007 0.000 0.822 67 A HN -0.011 8.049 8.150 -0.150 0.000 0.444 68 K N -1.182 119.214 120.400 -0.008 0.000 2.032 68 K HA -0.355 nan 4.320 nan 0.000 0.209 68 K C 1.960 178.567 176.600 0.012 0.000 1.048 68 K CA 3.073 59.367 56.287 0.012 0.000 0.927 68 K CB -0.042 32.460 32.500 0.004 0.000 0.712 68 K HN -0.184 8.057 8.250 -0.015 0.000 0.441 69 M N -0.033 119.553 119.600 -0.024 0.000 2.065 69 M HA -0.472 nan 4.480 nan 0.000 0.259 69 M C 2.373 178.705 176.300 0.054 0.000 1.069 69 M CA 3.756 59.044 55.300 -0.020 0.000 1.110 69 M CB 0.051 32.617 32.600 -0.056 0.000 1.328 69 M HN -0.181 8.072 8.290 -0.061 0.000 0.405 70 Y N -2.831 117.418 120.300 -0.083 0.000 2.070 70 Y HA -0.399 nan 4.550 nan 0.000 0.280 70 Y C 2.897 178.855 175.900 0.097 0.000 1.148 70 Y CA 1.580 59.666 58.100 -0.022 0.000 1.125 70 Y CB -1.145 37.453 38.460 0.230 0.000 0.975 70 Y HN -0.060 8.274 8.280 0.091 0.000 0.492 71 V N -1.012 119.066 119.914 0.274 0.000 2.270 71 V HA -0.384 nan 4.120 nan 0.000 0.245 71 V C 1.643 177.798 176.094 0.100 0.000 1.043 71 V CA 3.320 65.727 62.300 0.178 0.000 1.014 71 V CB -0.678 31.228 31.823 0.139 0.000 0.645 71 V HN -0.259 8.086 8.190 0.258 0.000 0.447 72 D N -3.115 117.323 120.400 0.063 0.000 2.216 72 D HA 0.051 nan 4.640 nan 0.000 0.208 72 D C 0.841 177.141 176.300 0.000 0.000 0.960 72 D CA 2.086 56.103 54.000 0.029 0.000 0.861 72 D CB 0.455 41.265 40.800 0.017 0.000 0.985 72 D HN 0.120 8.424 8.370 0.066 0.105 0.493 73 E N -0.724 119.462 120.200 -0.022 0.000 2.611 73 E HA 0.092 nan 4.350 nan 0.000 0.284 73 E C 2.138 178.661 176.600 -0.128 0.000 0.800 73 E CA 0.772 57.132 56.400 -0.067 0.000 1.264 73 E CB 0.942 30.598 29.700 -0.074 0.000 1.735 73 E HN -0.575 7.686 8.360 -0.007 0.095 0.526 74 I N -3.491 116.937 120.570 -0.237 0.000 2.502 74 I HA -0.355 nan 4.170 nan 0.000 0.258 74 I C 0.151 176.005 176.117 -0.439 0.000 1.172 74 I CA 2.857 63.908 61.300 -0.416 0.000 1.430 74 I CB 0.026 37.643 38.000 -0.637 0.000 1.086 74 I HN -0.481 7.599 8.210 -0.217 0.000 0.440 75 F N -4.451 115.418 119.950 -0.136 0.000 2.683 75 F HA 0.391 nan 4.527 nan 0.000 0.306 75 F C 1.180 176.880 175.800 -0.167 0.000 1.102 75 F CA -2.671 55.215 58.000 -0.189 0.000 1.244 75 F CB 0.431 39.308 39.000 -0.205 0.000 1.029 75 F HN -0.747 7.421 8.300 -0.166 0.033 0.545 76 S N 2.830 118.528 115.700 -0.002 0.000 2.440 76 S HA -0.274 nan 4.470 nan 0.000 0.238 76 S C 2.606 177.119 174.600 -0.145 0.000 1.010 76 S CA 3.753 61.933 58.200 -0.032 0.000 0.972 76 S CB -0.574 62.615 63.200 -0.019 0.000 0.774 76 S HN 0.267 8.395 8.310 -0.038 0.159 0.501 77 G N 1.855 110.447 108.800 -0.347 0.000 2.559 77 G HA2 -0.183 nan 3.960 nan 0.000 0.216 77 G HA3 -0.183 nan 3.960 nan 0.000 0.216 77 G C 0.071 174.480 174.900 -0.820 0.000 1.126 77 G CA 1.401 45.920 45.100 -0.969 0.000 0.778 77 G HN 0.160 8.254 8.290 -0.259 0.040 0.543 78 L N -2.276 118.739 121.223 -0.347 0.000 2.376 78 L HA -0.185 nan 4.340 nan 0.000 0.219 78 L C -0.207 176.605 176.870 -0.097 0.000 1.133 78 L CA 0.893 55.612 54.840 -0.202 0.000 0.816 78 L CB 0.021 42.017 42.059 -0.104 0.000 0.933 78 L HN -0.494 7.444 8.230 -0.220 0.160 0.449 79 D N -1.495 118.870 120.400 -0.058 0.000 2.392 79 D HA 0.158 nan 4.640 nan 0.000 0.228 79 D C -0.154 176.239 176.300 0.155 0.000 1.074 79 D CA -1.784 52.257 54.000 0.068 0.000 0.838 79 D CB 0.714 41.555 40.800 0.069 0.000 1.067 79 D HN -0.654 7.504 8.370 -0.096 0.154 0.511 80 Y N 5.398 125.789 120.300 0.151 0.000 2.651 80 Y HA -0.331 nan 4.550 nan 0.000 0.296 80 Y C 0.954 176.903 175.900 0.081 0.000 1.150 80 Y CA 2.218 60.412 58.100 0.157 0.000 1.348 80 Y CB -0.572 37.873 38.460 -0.025 0.000 0.983 80 Y HN 0.591 9.112 8.280 0.402 0.000 0.555 81 A N -0.210 122.720 122.820 0.183 0.000 2.119 81 A HA -0.170 nan 4.320 nan 0.000 0.217 81 A C 0.846 178.488 177.584 0.096 0.000 1.153 81 A CA 2.154 54.258 52.037 0.112 0.000 0.692 81 A CB -0.797 18.252 19.000 0.082 0.000 0.799 81 A HN -0.171 8.306 8.150 0.177 -0.220 0.458 82 N N -2.442 116.337 118.700 0.132 0.000 2.270 82 N HA 0.055 nan 4.740 nan 0.000 0.198 82 N C -0.891 174.609 175.510 -0.017 0.000 1.117 82 N CA -0.425 52.691 53.050 0.110 0.000 0.845 82 N CB 0.970 39.564 38.487 0.179 0.000 0.980 82 N HN -0.247 8.085 8.380 0.187 0.161 0.486 83 F N 2.347 122.073 119.950 -0.373 0.000 2.518 83 F HA 0.037 nan 4.527 nan 0.000 0.359 83 F C -1.250 174.303 175.800 -0.412 0.000 1.118 83 F CA -2.135 55.360 58.000 -0.842 0.000 1.287 83 F CB 0.969 39.580 39.000 -0.648 0.000 1.132 83 F HN -0.727 7.431 8.300 0.067 0.182 0.587 84 P HA 0.070 nan 4.420 nan 0.000 0.272 84 P C -2.260 174.896 177.300 -0.239 0.000 1.230 84 P CA -0.552 62.276 63.100 -0.455 0.000 0.788 84 P CB 1.034 32.435 31.700 -0.500 0.000 0.949 85 K N -0.077 120.254 120.400 -0.115 0.000 2.349 85 K HA 0.020 nan 4.320 nan 0.000 0.288 85 K C -0.618 175.958 176.600 -0.040 0.000 1.058 85 K CA -0.251 56.016 56.287 -0.033 0.000 0.953 85 K CB 0.375 32.861 32.500 -0.024 0.000 0.997 85 K HN 0.167 8.346 8.250 -0.119 0.000 0.477 86 I N 3.424 123.998 120.570 0.007 0.000 2.396 86 I HA 0.050 nan 4.170 nan 0.000 0.292 86 I C -0.791 175.332 176.117 0.009 0.000 0.999 86 I CA -0.748 60.555 61.300 0.006 0.000 1.310 86 I CB 1.390 39.425 38.000 0.058 0.000 1.404 86 I HN 0.253 8.493 8.210 0.051 0.000 0.496 87 T N 5.065 119.619 114.554 0.000 0.000 2.841 87 T HA 0.358 nan 4.350 nan 0.000 0.285 87 T C -1.700 173.007 174.700 0.011 0.000 0.991 87 T CA -1.219 60.885 62.100 0.007 0.000 0.966 87 T CB 1.586 70.456 68.868 0.004 0.000 0.962 87 T HN 0.134 8.368 8.240 -0.010 0.000 0.438 88 L N 3.387 124.620 121.223 0.017 0.000 2.365 88 L HA 0.942 nan 4.340 nan 0.000 0.273 88 L C -0.591 176.296 176.870 0.029 0.000 1.000 88 L CA -1.309 53.546 54.840 0.025 0.000 0.819 88 L CB 2.471 44.545 42.059 0.024 0.000 1.284 88 L HN 0.180 8.420 8.230 0.018 0.000 0.418 89 I N -1.500 119.093 120.570 0.038 0.000 2.460 89 I HA 0.435 nan 4.170 nan 0.000 0.298 89 I C -0.949 175.192 176.117 0.040 0.000 0.989 89 I CA -1.813 59.509 61.300 0.035 0.000 1.173 89 I CB 2.915 40.936 38.000 0.035 0.000 1.338 89 I HN 0.863 9.102 8.210 0.049 0.000 0.456 90 E N 4.892 125.111 120.200 0.032 0.000 2.415 90 E HA -0.256 nan 4.350 nan 0.000 0.263 90 E C -0.175 176.446 176.600 0.035 0.000 0.995 90 E CA 0.448 56.867 56.400 0.032 0.000 0.915 90 E CB 0.628 30.342 29.700 0.024 0.000 0.951 90 E HN 0.444 8.820 8.360 0.027 0.000 0.449 91 N N 8.182 126.906 118.700 0.040 0.000 3.027 91 N HA -0.078 nan 4.740 nan 0.000 0.309 91 N C 0.490 176.016 175.510 0.026 0.000 1.222 91 N CA -0.785 52.288 53.050 0.038 0.000 1.187 91 N CB -1.160 37.355 38.487 0.046 0.000 1.458 91 N HN 0.242 8.647 8.380 0.042 0.000 0.535 92 K N 3.010 123.423 120.400 0.022 0.000 2.228 92 K HA -0.191 nan 4.320 nan 0.000 0.202 92 K C 0.755 177.362 176.600 0.013 0.000 1.051 92 K CA 2.760 59.057 56.287 0.016 0.000 0.960 92 K CB -0.053 32.456 32.500 0.015 0.000 0.743 92 K HN 0.180 8.381 8.250 0.024 0.063 0.458 93 M N -3.756 115.853 119.600 0.014 0.000 2.629 93 M HA -0.133 nan 4.480 nan 0.000 0.257 93 M C -0.599 175.705 176.300 0.006 0.000 1.071 93 M CA 0.139 55.444 55.300 0.009 0.000 1.077 93 M CB -0.508 32.097 32.600 0.009 0.000 1.423 93 M HN -0.552 7.724 8.290 0.017 0.025 0.508 94 K N -4.224 116.181 120.400 0.007 0.000 3.150 94 K HA -0.398 nan 4.320 nan 0.000 0.267 94 K C -0.601 175.998 176.600 -0.003 0.000 1.028 94 K CA -0.040 56.250 56.287 0.004 0.000 0.753 94 K CB -2.687 29.814 32.500 0.003 0.000 1.288 94 K HN -0.543 7.583 8.250 0.012 0.132 0.473 95 V N -0.167 119.744 119.914 -0.005 0.000 2.470 95 V HA -0.104 nan 4.120 nan 0.000 0.276 95 V C -0.200 175.878 176.094 -0.027 0.000 1.040 95 V CA 1.276 63.563 62.300 -0.021 0.000 1.008 95 V CB -0.102 31.701 31.823 -0.034 0.000 0.990 95 V HN -0.274 8.242 8.190 0.002 -0.326 0.477 96 D N 4.048 124.430 120.400 -0.030 0.000 2.535 96 D HA 0.044 nan 4.640 nan 0.000 0.229 96 D C -0.504 175.769 176.300 -0.045 0.000 1.238 96 D CA -0.248 53.733 54.000 -0.033 0.000 0.824 96 D CB 0.760 41.546 40.800 -0.024 0.000 1.045 96 D HN 0.316 8.669 8.370 -0.028 0.000 0.500 97 E N -0.081 120.088 120.200 -0.052 0.000 2.299 97 E HA 0.168 nan 4.350 nan 0.000 0.265 97 E C -1.072 175.486 176.600 -0.069 0.000 0.911 97 E CA -1.445 54.926 56.400 -0.048 0.000 0.789 97 E CB 2.070 31.752 29.700 -0.029 0.000 1.246 97 E HN -0.394 7.873 8.360 -0.056 0.060 0.427 98 M N -1.588 117.995 119.600 -0.029 0.000 2.248 98 M HA 0.226 nan 4.480 nan 0.000 0.337 98 M C -0.464 175.793 176.300 -0.070 0.000 1.121 98 M CA 0.499 55.791 55.300 -0.013 0.000 1.155 98 M CB 0.833 33.559 32.600 0.212 0.000 1.514 98 M HN -0.012 8.274 8.290 -0.006 0.000 0.452 99 V N 3.500 123.289 119.914 -0.208 0.000 2.417 99 V HA 0.320 nan 4.120 nan 0.000 0.291 99 V C -1.058 175.026 176.094 -0.017 0.000 1.024 99 V CA -0.594 61.609 62.300 -0.162 0.000 0.861 99 V CB 1.114 32.742 31.823 -0.326 0.000 0.985 99 V HN 0.810 8.787 8.190 -0.355 0.000 0.436 100 T N 7.982 122.567 114.554 0.052 0.000 2.812 100 T HA 0.490 nan 4.350 nan 0.000 0.282 100 T C -0.965 173.780 174.700 0.075 0.000 0.990 100 T CA -0.694 61.469 62.100 0.104 0.000 0.960 100 T CB 1.077 70.021 68.868 0.126 0.000 0.948 100 T HN 0.197 8.457 8.240 0.033 0.000 0.438 101 V N 8.446 128.415 119.914 0.091 0.000 2.347 101 V HA 0.393 nan 4.120 nan 0.000 0.280 101 V C -1.542 174.577 176.094 0.042 0.000 1.021 101 V CA -1.082 61.253 62.300 0.058 0.000 0.847 101 V CB 0.962 32.829 31.823 0.072 0.000 0.990 101 V HN 1.046 9.309 8.190 0.122 0.000 0.444 102 R N 4.653 125.148 120.500 -0.008 0.000 2.787 102 R HA 0.491 nan 4.340 nan 0.000 0.271 102 R C -0.417 175.867 176.300 -0.025 0.000 0.993 102 R CA -1.297 54.783 56.100 -0.033 0.000 0.993 102 R CB 1.807 32.018 30.300 -0.148 0.000 1.155 102 R HN 0.298 8.553 8.270 -0.025 0.000 0.486 103 D N -2.597 117.798 120.400 -0.007 0.000 2.723 103 D HA -0.360 nan 4.640 nan 0.000 0.236 103 D C -0.262 176.044 176.300 0.009 0.000 1.138 103 D CA 1.461 55.464 54.000 0.005 0.000 0.676 103 D CB -1.561 39.243 40.800 0.006 0.000 1.069 103 D HN 0.138 8.509 8.370 0.001 0.000 0.430 104 I N -0.754 119.825 120.570 0.015 0.000 2.517 104 I HA -0.142 nan 4.170 nan 0.000 0.285 104 I C 0.321 176.446 176.117 0.013 0.000 1.106 104 I CA 0.473 61.783 61.300 0.016 0.000 1.402 104 I CB 0.182 38.197 38.000 0.025 0.000 1.399 104 I HN 0.080 8.303 8.210 0.021 0.000 0.535 105 T N 9.510 124.069 114.554 0.007 0.000 2.908 105 T HA -0.004 nan 4.350 nan 0.000 0.301 105 T C -0.851 173.851 174.700 0.003 0.000 1.019 105 T CA 1.365 63.467 62.100 0.003 0.000 1.152 105 T CB -0.249 68.617 68.868 -0.002 0.000 0.966 105 T HN 0.361 8.604 8.240 0.006 0.000 0.540 106 L N 8.129 129.353 121.223 0.001 0.000 2.439 106 L HA 0.496 nan 4.340 nan 0.000 0.270 106 L C -2.427 174.435 176.870 -0.013 0.000 0.972 106 L CA -0.240 54.600 54.840 -0.000 0.000 0.836 106 L CB 3.834 45.898 42.059 0.010 0.000 1.255 106 L HN 0.354 8.584 8.230 0.000 0.000 0.404 107 T N 1.533 116.072 114.554 -0.024 0.000 2.881 107 T HA 0.591 nan 4.350 nan 0.000 0.291 107 T C -1.393 173.277 174.700 -0.050 0.000 0.990 107 T CA -1.778 60.298 62.100 -0.040 0.000 0.976 107 T CB 1.318 70.155 68.868 -0.052 0.000 0.970 107 T HN 0.068 8.294 8.240 -0.023 0.000 0.438 108 S N 3.733 119.403 115.700 -0.050 0.000 2.851 108 S HA 0.666 nan 4.470 nan 0.000 0.317 108 S C -1.815 172.757 174.600 -0.047 0.000 1.144 108 S CA -2.026 56.147 58.200 -0.045 0.000 0.862 108 S CB 2.722 65.912 63.200 -0.018 0.000 1.259 108 S HN 0.692 8.973 8.310 -0.050 0.000 0.564 109 T N 2.996 117.540 114.554 -0.016 0.000 2.881 109 T HA 0.573 nan 4.350 nan 0.000 0.290 109 T C -1.486 173.261 174.700 0.079 0.000 1.000 109 T CA -0.469 61.636 62.100 0.007 0.000 0.978 109 T CB 2.277 71.118 68.868 -0.044 0.000 0.997 109 T HN -0.152 8.090 8.240 0.004 0.000 0.443 110 S N 4.982 120.782 115.700 0.166 0.000 2.528 110 S HA 0.205 nan 4.470 nan 0.000 0.277 110 S C 1.162 175.945 174.600 0.304 0.000 1.297 110 S CA -1.071 57.292 58.200 0.271 0.000 1.052 110 S CB 0.587 64.013 63.200 0.377 0.000 0.917 110 S HN 0.699 9.112 8.310 0.172 0.000 0.492 111 E N 6.485 126.842 120.200 0.262 0.000 2.347 111 E HA -0.240 nan 4.350 nan 0.000 0.196 111 E C 0.985 177.677 176.600 0.153 0.000 1.008 111 E CA 2.148 58.685 56.400 0.230 0.000 0.852 111 E CB -0.246 29.477 29.700 0.038 0.000 0.783 111 E HN 0.448 8.865 8.360 0.256 0.097 0.505 112 H N -1.936 117.193 119.070 0.099 0.000 2.395 112 H HA -0.106 nan 4.556 nan 0.000 0.299 112 H C 0.876 175.996 175.328 -0.347 0.000 1.070 112 H CA 2.593 58.558 56.048 -0.139 0.000 1.356 112 H CB 0.566 30.222 29.762 -0.177 0.000 1.401 112 H HN 0.134 8.625 8.280 0.435 0.051 0.524 113 H N -4.106 115.145 119.070 0.301 0.000 3.398 113 H HA 0.107 nan 4.556 nan 0.000 0.260 113 H C -0.410 175.126 175.328 0.347 0.000 1.189 113 H CA -0.913 55.271 56.048 0.225 0.000 1.145 113 H CB 2.470 32.346 29.762 0.191 0.000 1.599 113 H HN -0.824 7.695 8.280 0.399 0.000 0.615 114 F N -1.224 118.839 119.950 0.189 0.000 3.027 114 F HA -0.383 nan 4.527 nan 0.000 0.276 114 F C -1.194 174.709 175.800 0.173 0.000 0.967 114 F CA 1.203 59.307 58.000 0.172 0.000 0.929 114 F CB -3.029 36.057 39.000 0.143 0.000 0.873 114 F HN -0.283 8.447 8.300 0.717 0.000 0.787 115 V N -0.762 119.346 119.914 0.323 0.000 2.769 115 V HA 0.202 nan 4.120 nan 0.000 0.312 115 V C 0.080 176.267 176.094 0.156 0.000 1.061 115 V CA -1.513 60.919 62.300 0.220 0.000 0.931 115 V CB 3.438 35.403 31.823 0.237 0.000 1.010 115 V HN -0.750 7.654 8.190 0.357 0.000 0.433 116 T N 7.331 121.931 114.554 0.077 0.000 2.923 116 T HA -0.093 nan 4.350 nan 0.000 0.304 116 T C -0.772 174.001 174.700 0.122 0.000 1.044 116 T CA 2.369 64.481 62.100 0.019 0.000 1.141 116 T CB -0.369 68.395 68.868 -0.173 0.000 1.023 116 T HN 0.453 8.721 8.240 0.047 0.000 0.533 117 I N 6.366 126.952 120.570 0.026 0.000 2.439 117 I HA 0.392 nan 4.170 nan 0.000 0.285 117 I C -2.492 173.610 176.117 -0.025 0.000 1.021 117 I CA -0.659 60.597 61.300 -0.072 0.000 1.091 117 I CB 2.523 40.405 38.000 -0.197 0.000 1.242 117 I HN 0.471 8.672 8.210 -0.015 0.000 0.439 118 D N 8.041 128.468 120.400 0.044 0.000 2.408 118 D HA 0.780 nan 4.640 nan 0.000 0.243 118 D C -1.670 174.638 176.300 0.013 0.000 1.075 118 D CA -1.805 52.224 54.000 0.048 0.000 0.832 118 D CB 3.036 43.920 40.800 0.140 0.000 1.162 118 D HN 0.307 8.723 8.370 0.077 0.000 0.515 119 G N 3.135 111.933 108.800 -0.004 0.000 2.706 119 G HA2 0.663 nan 3.960 nan 0.000 0.307 119 G HA3 0.663 nan 3.960 nan 0.000 0.307 119 G C -2.968 171.932 174.900 -0.001 0.000 1.307 119 G CA 0.246 45.341 45.100 -0.007 0.000 0.790 119 G HN 0.764 9.050 8.290 -0.006 0.000 0.503 120 K N -1.774 118.628 120.400 0.002 0.000 2.482 120 K HA 0.730 nan 4.320 nan 0.000 0.251 120 K C -2.122 174.490 176.600 0.019 0.000 0.936 120 K CA -1.193 55.099 56.287 0.008 0.000 0.791 120 K CB 4.775 37.277 32.500 0.003 0.000 1.213 120 K HN 0.544 8.794 8.250 0.000 0.000 0.428 121 A N 3.200 126.037 122.820 0.028 0.000 2.320 121 A HA 0.867 nan 4.320 nan 0.000 0.334 121 A C -1.758 175.858 177.584 0.053 0.000 1.147 121 A CA -2.014 50.049 52.037 0.044 0.000 0.820 121 A CB 2.712 21.740 19.000 0.047 0.000 1.218 121 A HN 0.762 8.823 8.150 0.024 0.104 0.482 122 T N 3.435 118.040 114.554 0.084 0.000 2.847 122 T HA 0.593 nan 4.350 nan 0.000 0.291 122 T C -1.738 173.080 174.700 0.196 0.000 0.998 122 T CA -0.011 62.159 62.100 0.117 0.000 0.967 122 T CB 1.230 70.149 68.868 0.086 0.000 0.954 122 T HN 0.390 8.688 8.240 0.096 0.000 0.441 123 V N 6.910 126.912 119.914 0.146 0.000 2.555 123 V HA 0.953 nan 4.120 nan 0.000 0.302 123 V C -2.331 173.822 176.094 0.097 0.000 1.038 123 V CA -1.787 60.562 62.300 0.082 0.000 0.887 123 V CB 3.168 35.016 31.823 0.041 0.000 0.991 123 V HN 0.668 8.930 8.190 0.119 0.000 0.434 124 A N 5.298 128.074 122.820 -0.072 0.000 2.515 124 A HA 1.115 nan 4.320 nan 0.000 0.298 124 A C -2.995 174.523 177.584 -0.111 0.000 1.059 124 A CA -1.268 50.742 52.037 -0.043 0.000 0.698 124 A CB 3.532 22.506 19.000 -0.042 0.000 1.289 124 A HN 0.576 8.555 8.150 -0.284 0.000 0.404 125 Y N -3.088 117.192 120.300 -0.034 0.000 2.638 125 Y HA 0.838 nan 4.550 nan 0.000 0.335 125 Y C -3.048 172.985 175.900 0.222 0.000 1.155 125 Y CA -2.299 55.858 58.100 0.096 0.000 1.046 125 Y CB 2.773 41.248 38.460 0.025 0.000 1.303 125 Y HN 0.685 9.014 8.280 0.081 0.000 0.460 126 I N 1.682 122.377 120.570 0.208 0.000 2.354 126 I HA 0.276 nan 4.170 nan 0.000 0.286 126 I C -2.213 173.932 176.117 0.047 0.000 1.007 126 I CA -3.088 58.214 61.300 0.003 0.000 1.167 126 I CB 0.382 38.391 38.000 0.016 0.000 1.320 126 I HN -0.379 8.094 8.210 0.437 0.000 0.458 127 P HA -0.120 nan 4.420 nan 0.000 0.262 127 P C -2.078 175.276 177.300 0.089 0.000 1.182 127 P CA 0.093 63.248 63.100 0.092 0.000 0.761 127 P CB 0.440 32.141 31.700 0.001 0.000 0.795 128 K N 5.456 125.929 120.400 0.122 0.000 3.533 128 K HA -0.003 nan 4.320 nan 0.000 0.215 128 K C 0.347 176.984 176.600 0.062 0.000 1.143 128 K CA 0.686 57.018 56.287 0.075 0.000 1.479 128 K CB 1.164 33.708 32.500 0.073 0.000 2.075 128 K HN 0.290 8.645 8.250 0.175 0.000 0.476 129 D N -2.399 118.037 120.400 0.060 0.000 2.271 129 D HA 0.147 nan 4.640 nan 0.000 0.206 129 D C -0.800 175.533 176.300 0.055 0.000 0.967 129 D CA 1.697 55.725 54.000 0.047 0.000 0.867 129 D CB 1.345 42.166 40.800 0.036 0.000 0.960 129 D HN 0.313 8.721 8.370 0.064 0.000 0.509 130 S N -3.712 112.034 115.700 0.076 0.000 2.595 130 S HA 0.610 nan 4.470 nan 0.000 0.281 130 S C -1.594 173.089 174.600 0.139 0.000 1.117 130 S CA -1.154 57.096 58.200 0.082 0.000 0.873 130 S CB 3.356 66.591 63.200 0.058 0.000 1.108 130 S HN -0.470 7.894 8.310 0.090 0.000 0.477 131 V N 0.593 120.586 119.914 0.132 0.000 2.384 131 V HA 0.475 nan 4.120 nan 0.000 0.287 131 V C -1.148 175.032 176.094 0.143 0.000 1.020 131 V CA -1.049 61.369 62.300 0.196 0.000 0.850 131 V CB 1.468 33.370 31.823 0.132 0.000 0.987 131 V HN 0.701 8.946 8.190 0.093 0.000 0.436 132 I N 7.304 127.960 120.570 0.145 0.000 2.581 132 I HA 0.368 nan 4.170 nan 0.000 0.288 132 I C -0.270 175.884 176.117 0.062 0.000 1.047 132 I CA -1.069 60.250 61.300 0.032 0.000 1.374 132 I CB 2.552 40.483 38.000 -0.114 0.000 1.423 132 I HN -0.086 8.293 8.210 0.281 0.000 0.549 133 G N 5.435 114.252 108.800 0.028 0.000 2.334 133 G HA2 0.001 nan 3.960 nan 0.000 0.261 133 G HA3 0.001 nan 3.960 nan 0.000 0.261 133 G C 0.706 175.622 174.900 0.027 0.000 1.257 133 G CA -0.268 44.849 45.100 0.029 0.000 0.935 133 G HN -0.015 8.283 8.290 0.013 0.000 0.480 134 L N 4.227 125.478 121.223 0.045 0.000 2.030 134 L HA -0.633 nan 4.340 nan 0.000 0.222 134 L C 1.963 178.845 176.870 0.020 0.000 1.082 134 L CA 3.353 58.221 54.840 0.046 0.000 0.785 134 L CB -0.248 41.837 42.059 0.044 0.000 0.895 134 L HN 0.466 8.727 8.230 0.052 0.000 0.439 135 S N -2.911 112.793 115.700 0.006 0.000 2.419 135 S HA -0.328 nan 4.470 nan 0.000 0.235 135 S C 1.886 176.470 174.600 -0.027 0.000 1.019 135 S CA 2.531 60.725 58.200 -0.009 0.000 0.982 135 S CB -0.586 62.605 63.200 -0.015 0.000 0.789 135 S HN -0.083 8.231 8.310 0.007 0.000 0.490 136 K N 1.559 121.939 120.400 -0.034 0.000 2.147 136 K HA -0.235 nan 4.320 nan 0.000 0.205 136 K C 2.253 178.816 176.600 -0.061 0.000 1.049 136 K CA 1.936 58.185 56.287 -0.064 0.000 0.936 136 K CB -0.888 31.576 32.500 -0.061 0.000 0.722 136 K HN -0.150 7.958 8.250 -0.021 0.130 0.446 137 I N -0.159 120.391 120.570 -0.033 0.000 2.226 137 I HA -0.547 nan 4.170 nan 0.000 0.245 137 I C 1.484 177.601 176.117 -0.001 0.000 1.100 137 I CA 3.823 65.112 61.300 -0.019 0.000 1.374 137 I CB -0.527 37.474 38.000 0.003 0.000 1.057 137 I HN -0.341 7.838 8.210 -0.020 0.019 0.413 138 N N -0.236 118.462 118.700 -0.003 0.000 2.058 138 N HA -0.353 nan 4.740 nan 0.000 0.191 138 N C 2.296 177.800 175.510 -0.011 0.000 1.037 138 N CA 3.805 56.855 53.050 0.001 0.000 0.848 138 N CB -0.202 38.282 38.487 -0.004 0.000 1.021 138 N HN -0.781 7.597 8.380 -0.005 0.000 0.422 139 R N -0.314 120.160 120.500 -0.044 0.000 2.091 139 R HA -0.330 nan 4.340 nan 0.000 0.238 139 R C 2.573 178.818 176.300 -0.090 0.000 1.136 139 R CA 3.425 59.476 56.100 -0.082 0.000 0.959 139 R CB -0.199 30.018 30.300 -0.137 0.000 0.856 139 R HN 0.090 8.332 8.270 -0.047 0.000 0.437 140 I N -0.476 120.040 120.570 -0.090 0.000 2.179 140 I HA -0.470 nan 4.170 nan 0.000 0.242 140 I C 1.753 178.005 176.117 0.225 0.000 1.088 140 I CA 4.215 65.511 61.300 -0.008 0.000 1.357 140 I CB -0.246 37.789 38.000 0.060 0.000 1.051 140 I HN 0.060 8.217 8.210 -0.089 0.000 0.409 141 V N 0.108 120.114 119.914 0.154 0.000 2.255 141 V HA -0.592 nan 4.120 nan 0.000 0.247 141 V C 1.992 178.171 176.094 0.142 0.000 1.051 141 V CA 4.649 67.047 62.300 0.164 0.000 1.018 141 V CB -0.897 30.977 31.823 0.085 0.000 0.641 141 V HN -0.210 8.031 8.190 0.085 0.000 0.445 142 Q N -0.547 119.295 119.800 0.071 0.000 2.135 142 Q HA -0.386 nan 4.340 nan 0.000 0.204 142 Q C 2.093 178.103 176.000 0.016 0.000 0.981 142 Q CA 3.143 58.963 55.803 0.029 0.000 0.856 142 Q CB -0.010 28.728 28.738 -0.000 0.000 0.902 142 Q HN -0.231 8.070 8.270 0.051 0.000 0.425 143 F N 1.668 121.526 119.950 -0.152 0.000 2.026 143 F HA -0.405 nan 4.527 nan 0.000 0.296 143 F C 2.098 177.725 175.800 -0.289 0.000 1.133 143 F CA 3.551 61.366 58.000 -0.309 0.000 1.188 143 F CB 0.002 38.668 39.000 -0.557 0.000 0.968 143 F HN -0.193 8.083 8.300 0.121 0.096 0.476 144 F N -3.000 116.891 119.950 -0.099 0.000 2.365 144 F HA -0.337 nan 4.527 nan 0.000 0.300 144 F C 0.784 176.496 175.800 -0.147 0.000 1.090 144 F CA 2.767 60.658 58.000 -0.181 0.000 1.408 144 F CB -0.637 38.383 39.000 0.034 0.000 1.060 144 F HN -0.400 8.019 8.300 0.199 0.000 0.534 145 A N -2.856 119.994 122.820 0.049 0.000 1.968 145 A HA -0.135 nan 4.320 nan 0.000 0.217 145 A C 0.881 178.433 177.584 -0.053 0.000 1.169 145 A CA 1.658 53.703 52.037 0.012 0.000 0.638 145 A CB 0.121 19.128 19.000 0.012 0.000 0.812 145 A HN -0.339 7.727 8.150 0.073 0.127 0.446 146 Q N -2.154 117.568 119.800 -0.129 0.000 3.141 146 Q HA -0.043 nan 4.340 nan 0.000 0.304 146 Q C -1.263 174.681 176.000 -0.095 0.000 1.305 146 Q CA -0.775 54.944 55.803 -0.140 0.000 0.929 146 Q CB -2.192 26.439 28.738 -0.179 0.000 1.701 146 Q HN -0.365 7.689 8.270 -0.166 0.117 0.483 147 R N -1.138 119.364 120.500 0.004 0.000 2.733 147 R HA 0.312 nan 4.340 nan 0.000 0.272 147 R C -3.168 173.153 176.300 0.036 0.000 1.029 147 R CA -2.649 53.469 56.100 0.032 0.000 0.888 147 R CB 2.154 32.395 30.300 -0.098 0.000 1.251 147 R HN -0.154 8.052 8.270 0.001 0.065 0.464 148 P HA 0.007 nan 4.420 nan 0.000 0.280 148 P C -1.813 175.457 177.300 -0.050 0.000 1.300 148 P CA -0.053 62.918 63.100 -0.214 0.000 0.785 148 P CB 0.298 31.723 31.700 -0.458 0.000 0.874 149 Q N 4.342 124.162 119.800 0.034 0.000 2.486 149 Q HA 0.428 nan 4.340 nan 0.000 0.274 149 Q C -1.528 174.558 176.000 0.144 0.000 1.076 149 Q CA -1.901 53.947 55.803 0.074 0.000 0.872 149 Q CB 4.553 33.333 28.738 0.071 0.000 1.383 149 Q HN 0.928 9.122 8.270 0.050 0.106 0.478 150 V N -0.025 119.975 119.914 0.143 0.000 2.524 150 V HA 0.230 nan 4.120 nan 0.000 0.297 150 V C -0.371 175.809 176.094 0.143 0.000 1.035 150 V CA -0.288 62.122 62.300 0.184 0.000 0.867 150 V CB 1.763 33.687 31.823 0.170 0.000 1.004 150 V HN 0.127 8.381 8.190 0.106 0.000 0.426 151 Q N 7.370 127.279 119.800 0.181 0.000 2.156 151 Q HA -0.589 nan 4.340 nan 0.000 0.211 151 Q C 1.210 177.265 176.000 0.093 0.000 0.995 151 Q CA 4.443 60.333 55.803 0.145 0.000 0.877 151 Q CB 0.063 28.929 28.738 0.214 0.000 0.920 151 Q HN 0.324 8.747 8.270 0.255 0.000 0.416 152 E N -2.375 117.874 120.200 0.082 0.000 2.110 152 E HA -0.297 nan 4.350 nan 0.000 0.193 152 E C 2.467 179.091 176.600 0.041 0.000 0.988 152 E CA 3.364 59.797 56.400 0.054 0.000 0.804 152 E CB -0.816 28.911 29.700 0.046 0.000 0.745 152 E HN 0.461 8.856 8.360 0.093 0.022 0.458 153 R N -0.594 119.934 120.500 0.048 0.000 2.062 153 R HA -0.176 nan 4.340 nan 0.000 0.226 153 R C 2.013 178.319 176.300 0.009 0.000 1.125 153 R CA 2.682 58.800 56.100 0.029 0.000 0.966 153 R CB 0.091 30.417 30.300 0.043 0.000 0.861 153 R HN -0.347 7.846 8.270 0.066 0.117 0.433 154 L N -1.013 120.228 121.223 0.030 0.000 1.997 154 L HA -0.445 nan 4.340 nan 0.000 0.216 154 L C 1.623 178.481 176.870 -0.021 0.000 1.074 154 L CA 3.669 58.522 54.840 0.021 0.000 0.763 154 L CB -0.534 41.558 42.059 0.055 0.000 0.890 154 L HN -0.011 8.251 8.230 0.054 0.000 0.434 155 T N 0.707 115.262 114.554 0.002 0.000 2.665 155 T HA -0.433 nan 4.350 nan 0.000 0.268 155 T C 2.399 177.071 174.700 -0.047 0.000 1.035 155 T CA 4.805 66.901 62.100 -0.007 0.000 1.151 155 T CB -0.726 68.154 68.868 0.020 0.000 0.862 155 T HN -0.223 8.032 8.240 0.025 0.000 0.438 156 Q N 0.814 120.588 119.800 -0.044 0.000 2.030 156 Q HA -0.375 nan 4.340 nan 0.000 0.204 156 Q C 2.300 178.226 176.000 -0.124 0.000 0.986 156 Q CA 3.404 59.171 55.803 -0.061 0.000 0.843 156 Q CB -0.788 27.928 28.738 -0.036 0.000 0.904 156 Q HN -0.576 7.615 8.270 -0.021 0.067 0.420 157 Q N -0.297 119.392 119.800 -0.185 0.000 2.061 157 Q HA -0.347 nan 4.340 nan 0.000 0.204 157 Q C 2.619 178.290 176.000 -0.547 0.000 0.984 157 Q CA 3.257 58.826 55.803 -0.390 0.000 0.846 157 Q CB -0.087 28.343 28.738 -0.514 0.000 0.902 157 Q HN 0.095 8.285 8.270 -0.133 0.000 0.421 158 I N -0.462 119.855 120.570 -0.421 0.000 2.163 158 I HA -0.522 nan 4.170 nan 0.000 0.243 158 I C 1.936 177.966 176.117 -0.145 0.000 1.085 158 I CA 3.744 64.895 61.300 -0.248 0.000 1.347 158 I CB -0.342 37.614 38.000 -0.074 0.000 1.044 158 I HN -0.117 7.907 8.210 -0.310 0.000 0.408 159 L N -0.182 120.966 121.223 -0.125 0.000 1.989 159 L HA -0.387 nan 4.340 nan 0.000 0.211 159 L C 1.669 178.492 176.870 -0.079 0.000 1.071 159 L CA 3.657 58.440 54.840 -0.095 0.000 0.749 159 L CB -0.348 41.661 42.059 -0.082 0.000 0.890 159 L HN -0.299 7.856 8.230 -0.125 0.000 0.431 160 I N -1.637 118.880 120.570 -0.089 0.000 2.179 160 I HA -0.667 nan 4.170 nan 0.000 0.242 160 I C 1.608 177.712 176.117 -0.021 0.000 1.088 160 I CA 4.389 65.656 61.300 -0.055 0.000 1.357 160 I CB -0.622 37.343 38.000 -0.058 0.000 1.051 160 I HN -0.111 8.029 8.210 -0.115 0.000 0.409 161 A N 0.006 122.811 122.820 -0.025 0.000 1.892 161 A HA -0.365 nan 4.320 nan 0.000 0.218 161 A C 2.045 179.695 177.584 0.110 0.000 1.188 161 A CA 3.415 55.532 52.037 0.132 0.000 0.631 161 A CB -0.945 18.232 19.000 0.295 0.000 0.822 161 A HN 0.206 8.276 8.150 -0.134 0.000 0.447 162 L N -2.486 118.758 121.223 0.035 0.000 2.027 162 L HA -0.506 nan 4.340 nan 0.000 0.206 162 L C 2.376 179.224 176.870 -0.037 0.000 1.074 162 L CA 3.161 57.987 54.840 -0.022 0.000 0.745 162 L CB -0.347 41.663 42.059 -0.082 0.000 0.898 162 L HN -0.193 8.039 8.230 0.003 0.000 0.433 163 Q N -1.598 118.187 119.800 -0.025 0.000 2.112 163 Q HA -0.454 nan 4.340 nan 0.000 0.206 163 Q C 2.856 178.856 176.000 0.001 0.000 0.987 163 Q CA 3.694 59.492 55.803 -0.009 0.000 0.858 163 Q CB -0.227 28.508 28.738 -0.005 0.000 0.905 163 Q HN 0.230 8.482 8.270 -0.031 0.000 0.420 164 T N 2.426 116.985 114.554 0.008 0.000 2.643 164 T HA -0.204 nan 4.350 nan 0.000 0.264 164 T C 2.452 177.162 174.700 0.017 0.000 1.045 164 T CA 4.351 66.459 62.100 0.013 0.000 1.155 164 T CB -0.415 68.465 68.868 0.021 0.000 0.863 164 T HN -0.018 8.225 8.240 0.011 0.003 0.420 165 L N -0.269 120.972 121.223 0.031 0.000 2.046 165 L HA -0.319 nan 4.340 nan 0.000 0.208 165 L C 1.943 178.812 176.870 -0.002 0.000 1.077 165 L CA 2.879 57.736 54.840 0.029 0.000 0.747 165 L CB -0.086 42.011 42.059 0.062 0.000 0.896 165 L HN -0.159 8.100 8.230 0.048 0.000 0.432 166 L N -5.420 115.783 121.223 -0.032 0.000 2.395 166 L HA -0.002 nan 4.340 nan 0.000 0.218 166 L C 1.171 178.051 176.870 0.017 0.000 1.130 166 L CA 0.293 55.112 54.840 -0.034 0.000 0.826 166 L CB 0.200 42.197 42.059 -0.104 0.000 0.941 166 L HN 0.211 8.417 8.230 -0.041 0.000 0.451 167 G N -0.530 108.280 108.800 0.016 0.000 2.246 167 G HA2 -0.460 nan 3.960 nan 0.000 0.273 167 G HA3 -0.460 nan 3.960 nan 0.000 0.273 167 G C -1.459 173.463 174.900 0.037 0.000 1.055 167 G CA 0.703 45.818 45.100 0.024 0.000 0.851 167 G HN -0.299 7.957 8.290 0.008 0.038 0.500 168 T N -1.784 112.797 114.554 0.045 0.000 2.932 168 T HA 0.197 nan 4.350 nan 0.000 0.318 168 T C -2.285 172.452 174.700 0.062 0.000 1.265 168 T CA -1.010 61.129 62.100 0.065 0.000 1.036 168 T CB 2.937 71.872 68.868 0.112 0.000 1.209 168 T HN -0.704 7.556 8.240 0.033 0.000 0.484 169 N N -0.550 118.187 118.700 0.062 0.000 2.422 169 N HA -0.042 nan 4.740 nan 0.000 0.181 169 N C -0.223 175.354 175.510 0.113 0.000 1.080 169 N CA 0.418 53.505 53.050 0.061 0.000 0.893 169 N CB 0.403 38.916 38.487 0.043 0.000 0.973 169 N HN 0.343 8.757 8.380 0.056 0.000 0.456 170 N N 0.757 119.553 118.700 0.159 0.000 2.971 170 N HA -0.030 nan 4.740 nan 0.000 0.294 170 N C -2.160 173.613 175.510 0.439 0.000 1.210 170 N CA 0.409 53.647 53.050 0.313 0.000 1.157 170 N CB -1.175 37.432 38.487 0.201 0.000 1.450 170 N HN -0.110 8.293 8.380 0.128 0.054 0.527 171 V N 0.180 120.218 119.914 0.207 0.000 2.925 171 V HA 0.786 nan 4.120 nan 0.000 0.311 171 V C -2.445 173.353 176.094 -0.493 0.000 1.104 171 V CA -1.342 60.882 62.300 -0.127 0.000 0.954 171 V CB 4.375 36.156 31.823 -0.071 0.000 1.022 171 V HN -0.062 8.202 8.190 0.190 0.039 0.427 172 A N 3.905 126.193 122.820 -0.886 0.000 2.455 172 A HA 0.910 nan 4.320 nan 0.000 0.300 172 A C -2.706 174.500 177.584 -0.629 0.000 1.040 172 A CA -1.115 50.316 52.037 -1.010 0.000 0.697 172 A CB 3.266 20.986 19.000 -2.133 0.000 1.265 172 A HN 0.603 8.261 8.150 -0.820 0.000 0.407 173 V N 1.928 121.685 119.914 -0.261 0.000 2.709 173 V HA 0.738 nan 4.120 nan 0.000 0.308 173 V C -2.096 174.084 176.094 0.142 0.000 1.062 173 V CA -1.047 61.241 62.300 -0.019 0.000 0.901 173 V CB 3.410 35.213 31.823 -0.034 0.000 1.003 173 V HN 0.666 8.724 8.190 -0.220 0.000 0.425 174 S N 3.830 119.665 115.700 0.225 0.000 2.538 174 S HA 0.983 nan 4.470 nan 0.000 0.288 174 S C -1.904 172.757 174.600 0.101 0.000 1.108 174 S CA -2.089 56.219 58.200 0.180 0.000 0.971 174 S CB 2.051 65.359 63.200 0.181 0.000 1.041 174 S HN 0.544 8.991 8.310 0.228 0.000 0.483 175 I N 5.056 125.668 120.570 0.071 0.000 2.533 175 I HA 0.529 nan 4.170 nan 0.000 0.290 175 I C -2.690 173.453 176.117 0.043 0.000 1.056 175 I CA -0.707 60.624 61.300 0.052 0.000 1.057 175 I CB 3.986 42.017 38.000 0.051 0.000 1.240 175 I HN 0.970 9.224 8.210 0.074 0.000 0.423 176 D N 6.663 127.079 120.400 0.027 0.000 2.408 176 D HA 0.752 nan 4.640 nan 0.000 0.243 176 D C -2.534 173.774 176.300 0.014 0.000 1.075 176 D CA -1.353 52.657 54.000 0.017 0.000 0.832 176 D CB 3.487 44.283 40.800 -0.007 0.000 1.162 176 D HN 0.195 8.578 8.370 0.022 0.000 0.515 177 A N 3.600 126.437 122.820 0.029 0.000 2.587 177 A HA 0.880 nan 4.320 nan 0.000 0.293 177 A C -2.685 174.915 177.584 0.028 0.000 1.087 177 A CA -1.005 51.031 52.037 -0.001 0.000 0.692 177 A CB 4.280 23.240 19.000 -0.066 0.000 1.291 177 A HN 0.938 9.121 8.150 0.055 0.000 0.407 178 V N 0.159 120.057 119.914 -0.026 0.000 2.417 178 V HA 0.378 nan 4.120 nan 0.000 0.291 178 V C -1.197 174.852 176.094 -0.075 0.000 1.024 178 V CA -1.006 61.276 62.300 -0.030 0.000 0.861 178 V CB 1.886 33.647 31.823 -0.104 0.000 0.985 178 V HN 0.449 8.506 8.190 -0.041 0.107 0.436 179 H N 6.751 125.778 119.070 -0.072 0.000 2.556 179 H HA 0.404 nan 4.556 nan 0.000 0.310 179 H C 0.651 175.938 175.328 -0.067 0.000 1.057 179 H CA -0.841 55.210 56.048 0.004 0.000 1.264 179 H CB 1.053 30.825 29.762 0.016 0.000 1.404 179 H HN 0.438 8.835 8.280 0.195 0.000 0.462 180 Y N 4.819 125.169 120.300 0.083 0.000 2.571 180 Y HA -0.222 nan 4.550 nan 0.000 0.294 180 Y C 1.318 177.244 175.900 0.043 0.000 1.141 180 Y CA 3.506 61.637 58.100 0.052 0.000 1.308 180 Y CB -0.416 38.062 38.460 0.029 0.000 1.002 180 Y HN 0.668 9.202 8.280 0.423 0.000 0.551 181 C N -4.780 114.622 119.300 0.170 0.000 2.573 181 C HA 0.108 nan 4.460 nan 0.000 0.273 181 C C 0.170 175.137 174.990 -0.040 0.000 1.346 181 C CA 0.434 59.471 59.018 0.032 0.000 1.702 181 C CB -2.166 25.638 27.740 0.107 0.000 1.751 181 C HN 0.207 8.534 8.230 0.241 0.048 0.583 182 V N 0.939 120.850 119.914 -0.005 0.000 3.250 182 V HA 0.027 nan 4.120 nan 0.000 0.240 182 V C 1.156 177.212 176.094 -0.063 0.000 1.275 182 V CA 2.338 64.612 62.300 -0.043 0.000 1.206 182 V CB 0.788 32.587 31.823 -0.040 0.000 0.976 182 V HN -0.220 7.792 8.190 0.023 0.192 0.467 183 K N 0.894 121.235 120.400 -0.098 0.000 2.044 183 K HA -0.118 nan 4.320 nan 0.000 0.204 183 K C 1.416 177.980 176.600 -0.059 0.000 1.045 183 K CA 3.066 59.269 56.287 -0.139 0.000 0.951 183 K CB 0.424 32.711 32.500 -0.356 0.000 0.738 183 K HN -0.086 8.032 8.250 -0.103 0.070 0.443 184 A N -2.596 120.231 122.820 0.011 0.000 2.206 184 A HA -0.077 nan 4.320 nan 0.000 0.211 184 A C -0.930 176.675 177.584 0.036 0.000 1.158 184 A CA 1.293 53.381 52.037 0.084 0.000 0.761 184 A CB 0.531 19.657 19.000 0.211 0.000 0.801 184 A HN -0.087 7.958 8.150 0.024 0.120 0.473 185 R N -6.216 114.282 120.500 -0.003 0.000 2.752 185 R HA 0.017 nan 4.340 nan 0.000 0.277 185 R C -0.732 175.537 176.300 -0.053 0.000 1.024 185 R CA -0.321 55.764 56.100 -0.025 0.000 0.866 185 R CB 1.594 31.877 30.300 -0.029 0.000 1.278 185 R HN -0.851 7.362 8.270 -0.016 0.047 0.473 186 G N 1.805 110.576 108.800 -0.049 0.000 2.536 186 G HA2 -0.350 nan 3.960 nan 0.000 0.277 186 G HA3 -0.350 nan 3.960 nan 0.000 0.277 186 G C -0.334 174.546 174.900 -0.032 0.000 1.155 186 G CA 0.953 46.025 45.100 -0.047 0.000 0.960 186 G HN 0.264 8.533 8.290 -0.036 0.000 0.544 187 I N 4.786 125.336 120.570 -0.034 0.000 3.001 187 I HA -0.152 nan 4.170 nan 0.000 0.268 187 I C -0.555 175.545 176.117 -0.029 0.000 1.267 187 I CA -0.370 60.914 61.300 -0.028 0.000 1.472 187 I CB 0.143 38.125 38.000 -0.030 0.000 1.089 187 I HN 0.181 8.366 8.210 -0.042 0.000 0.468 188 R N -1.514 118.966 120.500 -0.034 0.000 3.251 188 R HA -0.335 nan 4.340 nan 0.000 0.249 188 R C -1.193 175.085 176.300 -0.037 0.000 0.949 188 R CA 0.537 56.618 56.100 -0.032 0.000 0.645 188 R CB -2.458 27.830 30.300 -0.019 0.000 1.065 188 R HN -0.639 7.566 8.270 -0.039 0.042 0.452 189 D N -0.082 120.290 120.400 -0.047 0.000 2.365 189 D HA 0.057 nan 4.640 nan 0.000 0.237 189 D C -0.573 175.689 176.300 -0.063 0.000 1.190 189 D CA -0.228 53.744 54.000 -0.047 0.000 0.867 189 D CB 0.524 41.296 40.800 -0.046 0.000 1.050 189 D HN -0.357 7.982 8.370 -0.052 0.000 0.491 190 A N 4.390 127.178 122.820 -0.052 0.000 2.168 190 A HA 0.030 nan 4.320 nan 0.000 0.215 190 A C 0.857 178.405 177.584 -0.059 0.000 1.152 190 A CA 1.764 53.764 52.037 -0.061 0.000 0.716 190 A CB 0.644 19.622 19.000 -0.036 0.000 0.794 190 A HN 0.189 8.316 8.150 -0.039 0.000 0.465 191 T N -5.698 108.828 114.554 -0.046 0.000 2.969 191 T HA 0.127 nan 4.350 nan 0.000 0.250 191 T C 0.785 175.463 174.700 -0.037 0.000 1.021 191 T CA -0.764 61.313 62.100 -0.037 0.000 1.003 191 T CB 0.264 69.119 68.868 -0.022 0.000 1.040 191 T HN -0.349 8.059 8.240 -0.042 -0.194 0.492 192 S N 4.657 120.333 115.700 -0.040 0.000 2.579 192 S HA -0.076 nan 4.470 nan 0.000 0.275 192 S C -0.501 174.083 174.600 -0.028 0.000 1.345 192 S CA 0.497 58.677 58.200 -0.032 0.000 1.031 192 S CB 0.769 63.949 63.200 -0.034 0.000 0.892 192 S HN -0.342 8.244 8.310 -0.044 -0.302 0.529 193 A N 1.730 124.543 122.820 -0.011 0.000 2.515 193 A HA 0.449 nan 4.320 nan 0.000 0.298 193 A C -1.234 176.365 177.584 0.025 0.000 1.059 193 A CA -0.295 51.748 52.037 0.012 0.000 0.698 193 A CB 2.465 21.461 19.000 -0.006 0.000 1.289 193 A HN 0.084 8.226 8.150 -0.014 0.000 0.404 194 T N 3.474 118.070 114.554 0.069 0.000 2.859 194 T HA 0.323 nan 4.350 nan 0.000 0.281 194 T C -1.009 173.728 174.700 0.062 0.000 1.005 194 T CA -0.507 61.628 62.100 0.059 0.000 1.025 194 T CB 1.781 70.695 68.868 0.076 0.000 0.977 194 T HN 0.553 8.862 8.240 0.116 0.000 0.458 195 T N 5.874 120.452 114.554 0.041 0.000 2.841 195 T HA 0.661 nan 4.350 nan 0.000 0.285 195 T C -1.134 173.593 174.700 0.045 0.000 0.991 195 T CA -0.322 61.801 62.100 0.038 0.000 0.966 195 T CB 1.739 70.619 68.868 0.019 0.000 0.962 195 T HN 0.266 8.523 8.240 0.029 0.000 0.438 196 T N 1.977 116.565 114.554 0.056 0.000 2.876 196 T HA 0.571 nan 4.350 nan 0.000 0.289 196 T C -2.027 172.715 174.700 0.071 0.000 1.014 196 T CA -1.555 60.581 62.100 0.059 0.000 0.986 196 T CB 2.228 71.132 68.868 0.061 0.000 1.021 196 T HN 0.705 8.980 8.240 0.058 0.000 0.458 197 T N -1.763 112.839 114.554 0.079 0.000 2.912 197 T HA 0.791 nan 4.350 nan 0.000 0.299 197 T C -1.166 173.582 174.700 0.081 0.000 1.052 197 T CA -1.693 60.474 62.100 0.111 0.000 0.996 197 T CB 2.189 71.157 68.868 0.168 0.000 1.070 197 T HN -0.132 8.149 8.240 0.069 0.000 0.465 198 S N 3.914 119.648 115.700 0.056 0.000 2.605 198 S HA 0.520 nan 4.470 nan 0.000 0.308 198 S C -0.960 173.628 174.600 -0.020 0.000 1.113 198 S CA -0.997 57.214 58.200 0.017 0.000 1.049 198 S CB 2.198 65.394 63.200 -0.007 0.000 1.001 198 S HN 0.746 9.092 8.310 0.061 0.000 0.480 199 L N 4.051 125.277 121.223 0.005 0.000 2.334 199 L HA 0.782 nan 4.340 nan 0.000 0.276 199 L C -0.875 176.008 176.870 0.021 0.000 1.014 199 L CA -1.210 53.625 54.840 -0.009 0.000 0.815 199 L CB 2.471 44.581 42.059 0.085 0.000 1.268 199 L HN 0.514 8.762 8.230 0.030 0.000 0.428 200 G N -1.131 107.695 108.800 0.043 0.000 2.574 200 G HA2 0.421 nan 3.960 nan 0.000 0.299 200 G HA3 0.421 nan 3.960 nan 0.000 0.299 200 G C -1.293 173.700 174.900 0.156 0.000 1.298 200 G CA -1.389 43.755 45.100 0.074 0.000 0.952 200 G HN 0.088 8.390 8.290 0.021 0.000 0.477 201 G N 1.374 110.229 108.800 0.092 0.000 2.614 201 G HA2 -0.482 nan 3.960 nan 0.000 0.303 201 G HA3 -0.482 nan 3.960 nan 0.000 0.303 201 G C 1.213 176.130 174.900 0.029 0.000 1.270 201 G CA 0.961 46.101 45.100 0.067 0.000 0.988 201 G HN -0.068 8.259 8.290 0.062 0.000 0.551 202 L N 2.314 123.501 121.223 -0.060 0.000 2.129 202 L HA -0.435 nan 4.340 nan 0.000 0.212 202 L C 2.537 179.287 176.870 -0.200 0.000 1.087 202 L CA 2.826 57.559 54.840 -0.179 0.000 0.757 202 L CB -0.180 41.689 42.059 -0.316 0.000 0.896 202 L HN 0.146 8.737 8.230 -0.054 -0.393 0.434 203 F N -3.468 116.457 119.950 -0.042 0.000 2.408 203 F HA -0.371 nan 4.527 nan 0.000 0.300 203 F C 1.234 177.022 175.800 -0.020 0.000 1.090 203 F CA 3.215 61.187 58.000 -0.046 0.000 1.427 203 F CB -0.614 38.304 39.000 -0.136 0.000 1.070 203 F HN -0.497 7.781 8.300 0.013 0.031 0.549 204 K N -2.225 118.244 120.400 0.115 0.000 2.344 204 K HA 0.046 nan 4.320 nan 0.000 0.200 204 K C 2.187 178.796 176.600 0.016 0.000 1.132 204 K CA 1.389 57.717 56.287 0.070 0.000 0.935 204 K CB 1.524 34.062 32.500 0.064 0.000 1.089 204 K HN -0.100 8.026 8.250 0.087 0.177 0.496 205 S N 0.882 116.579 115.700 -0.005 0.000 2.338 205 S HA -0.237 nan 4.470 nan 0.000 0.218 205 S C 0.476 175.046 174.600 -0.051 0.000 1.032 205 S CA 2.722 60.906 58.200 -0.027 0.000 0.999 205 S CB 0.344 63.525 63.200 -0.031 0.000 0.905 205 S HN -0.037 8.275 8.310 0.002 0.000 0.439 206 S N 1.737 117.391 115.700 -0.076 0.000 2.448 206 S HA 0.020 nan 4.470 nan 0.000 0.279 206 S C 0.082 174.614 174.600 -0.114 0.000 1.195 206 S CA -0.326 57.818 58.200 -0.094 0.000 1.051 206 S CB 0.683 63.813 63.200 -0.117 0.000 0.948 206 S HN -0.347 7.798 8.310 -0.088 0.113 0.493 207 Q N 9.062 128.781 119.800 -0.136 0.000 2.224 207 Q HA -0.320 nan 4.340 nan 0.000 0.203 207 Q C 1.423 177.281 176.000 -0.237 0.000 0.970 207 Q CA 3.303 58.948 55.803 -0.262 0.000 0.865 207 Q CB -0.151 28.435 28.738 -0.252 0.000 0.922 207 Q HN 0.843 9.050 8.270 -0.105 0.000 0.445 208 N N -0.299 118.337 118.700 -0.107 0.000 2.039 208 N HA -0.244 nan 4.740 nan 0.000 0.193 208 N C 1.849 177.350 175.510 -0.016 0.000 1.044 208 N CA 3.309 56.337 53.050 -0.036 0.000 0.847 208 N CB -0.307 38.159 38.487 -0.034 0.000 1.030 208 N HN -0.397 7.893 8.380 -0.097 0.032 0.422 209 T N 3.490 118.001 114.554 -0.071 0.000 2.652 209 T HA -0.344 nan 4.350 nan 0.000 0.267 209 T C 1.837 176.570 174.700 0.054 0.000 1.039 209 T CA 4.340 66.380 62.100 -0.100 0.000 1.153 209 T CB -0.480 68.193 68.868 -0.325 0.000 0.863 209 T HN -0.566 7.613 8.240 -0.101 0.000 0.428 210 R N 1.315 121.843 120.500 0.047 0.000 2.112 210 R HA -0.516 nan 4.340 nan 0.000 0.242 210 R C 1.988 178.480 176.300 0.320 0.000 1.137 210 R CA 3.748 59.964 56.100 0.194 0.000 0.944 210 R CB -0.108 30.201 30.300 0.015 0.000 0.857 210 R HN 0.185 8.425 8.270 -0.051 0.000 0.435 211 H N -1.829 117.331 119.070 0.151 0.000 2.423 211 H HA -0.213 nan 4.556 nan 0.000 0.297 211 H C 2.720 178.122 175.328 0.124 0.000 1.075 211 H CA 2.326 58.444 56.048 0.118 0.000 1.342 211 H CB 0.082 29.886 29.762 0.070 0.000 1.395 211 H HN -0.118 8.180 8.280 0.030 0.000 0.530 212 E N 0.213 120.569 120.200 0.260 0.000 2.110 212 E HA -0.399 nan 4.350 nan 0.000 0.193 212 E C 2.236 178.992 176.600 0.261 0.000 0.988 212 E CA 2.879 59.403 56.400 0.207 0.000 0.804 212 E CB -0.175 29.626 29.700 0.168 0.000 0.745 212 E HN -0.443 7.974 8.360 0.229 0.080 0.458 213 F N 1.089 121.170 119.950 0.219 0.000 2.098 213 F HA -0.276 nan 4.527 nan 0.000 0.294 213 F C 1.060 176.952 175.800 0.153 0.000 1.107 213 F CA 2.798 60.929 58.000 0.219 0.000 1.234 213 F CB 0.374 39.562 39.000 0.313 0.000 1.002 213 F HN -0.419 8.172 8.300 0.496 0.007 0.472 214 L N -2.426 118.792 121.223 -0.008 0.000 2.042 214 L HA -0.507 nan 4.340 nan 0.000 0.210 214 L C 2.689 179.474 176.870 -0.143 0.000 1.076 214 L CA 2.935 57.684 54.840 -0.151 0.000 0.749 214 L CB -0.567 41.545 42.059 0.089 0.000 0.893 214 L HN -0.157 8.269 8.230 0.328 0.000 0.432 215 R N -0.210 120.268 120.500 -0.038 0.000 2.081 215 R HA -0.294 nan 4.340 nan 0.000 0.235 215 R C 1.305 177.585 176.300 -0.034 0.000 1.131 215 R CA 2.770 58.853 56.100 -0.029 0.000 0.960 215 R CB -0.085 30.226 30.300 0.019 0.000 0.856 215 R HN 0.317 8.608 8.270 0.042 0.004 0.436 216 A N -2.900 119.901 122.820 -0.031 0.000 2.067 216 A HA -0.070 nan 4.320 nan 0.000 0.219 216 A C -0.675 176.922 177.584 0.021 0.000 1.158 216 A CA 1.072 53.131 52.037 0.038 0.000 0.661 216 A CB 0.466 19.497 19.000 0.051 0.000 0.801 216 A HN -0.470 7.567 8.150 -0.030 0.095 0.452 217 V N -2.072 117.723 119.914 -0.198 0.000 2.740 217 V HA -0.198 nan 4.120 nan 0.000 0.303 217 V C 0.175 176.257 176.094 -0.020 0.000 1.054 217 V CA 0.639 62.830 62.300 -0.183 0.000 1.106 217 V CB -0.573 31.038 31.823 -0.353 0.000 0.957 217 V HN -0.782 7.065 8.190 -0.305 0.160 0.486 218 R N 6.150 126.685 120.500 0.057 0.000 1.234 218 R HA -0.374 nan 4.340 nan 0.000 0.419 218 R C -1.950 174.405 176.300 0.092 0.000 1.334 218 R CA 0.315 56.447 56.100 0.053 0.000 1.106 218 R CB -0.397 29.880 30.300 -0.039 0.000 3.296 218 R HN 0.631 8.927 8.270 0.044 0.000 0.499 219 H N 4.829 123.890 119.070 -0.015 0.000 3.017 219 H HA 0.130 nan 4.556 nan 0.000 0.340 219 H C -1.461 173.892 175.328 0.041 0.000 1.014 219 H CA -1.148 54.927 56.048 0.046 0.000 1.341 219 H CB 2.442 32.223 29.762 0.031 0.000 1.739 219 H HN 0.376 8.740 8.280 0.139 0.000 0.506 220 H N 3.813 122.912 119.070 0.049 0.000 2.929 220 H HA -0.081 nan 4.556 nan 0.000 0.317 220 H C 0.462 175.820 175.328 0.050 0.000 1.031 220 H CA 0.727 56.795 56.048 0.034 0.000 1.466 220 H CB 0.429 30.194 29.762 0.005 0.000 1.482 220 H HN 0.328 8.822 8.280 0.356 0.000 0.561 221 N N 0.000 118.765 118.700 0.108 0.000 1.763 221 N HA 0.000 nan 4.740 nan 0.000 0.220 221 N CA 0.000 53.096 53.050 0.077 0.000 0.885 221 N CB 0.000 38.536 38.487 0.082 0.000 1.341 221 N HN 0.000 8.408 8.380 0.046 0.000 0.667