REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1gtp_1_G DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTc EHHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY cVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.306 177.300 0.011 0.000 1.155 1 P CA 0.000 63.105 63.100 0.008 0.000 0.800 1 P CB 0.000 31.703 31.700 0.005 0.000 0.726 2 S N -1.148 114.558 115.700 0.011 0.000 6.176 2 S HA 0.142 nan 4.470 nan 0.000 0.108 2 S C -1.081 173.530 174.600 0.018 0.000 1.234 2 S CA 0.239 58.448 58.200 0.015 0.000 1.275 2 S CB 0.796 64.002 63.200 0.009 0.000 1.979 2 S HN -0.341 7.975 8.310 0.010 0.000 0.622 3 L N 2.410 123.636 121.223 0.006 0.000 2.331 3 L HA 0.235 nan 4.340 nan 0.000 0.275 3 L C -0.300 176.565 176.870 -0.010 0.000 1.022 3 L CA -0.599 54.241 54.840 0.000 0.000 0.812 3 L CB 1.603 43.643 42.059 -0.032 0.000 1.257 3 L HN -0.236 7.993 8.230 -0.003 0.000 0.435 4 S N 2.766 118.464 115.700 -0.004 0.000 2.624 4 S HA 0.135 nan 4.470 nan 0.000 0.263 4 S C 0.782 175.360 174.600 -0.036 0.000 1.287 4 S CA -0.653 57.546 58.200 -0.002 0.000 0.990 4 S CB 1.220 64.440 63.200 0.034 0.000 0.950 4 S HN 0.298 8.614 8.310 0.011 0.000 0.561 5 K N 2.322 122.708 120.400 -0.024 0.000 2.103 5 K HA -0.360 nan 4.320 nan 0.000 0.207 5 K C 2.321 178.882 176.600 -0.064 0.000 1.048 5 K CA 3.471 59.736 56.287 -0.037 0.000 0.930 5 K CB -0.208 32.281 32.500 -0.018 0.000 0.716 5 K HN 0.687 8.933 8.250 -0.007 0.000 0.444 6 E N -1.086 119.085 120.200 -0.049 0.000 2.031 6 E HA -0.271 nan 4.350 nan 0.000 0.193 6 E C 1.976 178.379 176.600 -0.330 0.000 0.994 6 E CA 3.006 59.359 56.400 -0.078 0.000 0.800 6 E CB -0.873 28.881 29.700 0.090 0.000 0.752 6 E HN 0.151 8.489 8.360 -0.012 0.014 0.447 7 A N -0.838 121.726 122.820 -0.427 0.000 1.892 7 A HA -0.329 nan 4.320 nan 0.000 0.218 7 A C 2.051 179.382 177.584 -0.422 0.000 1.188 7 A CA 3.034 54.678 52.037 -0.655 0.000 0.631 7 A CB -0.945 17.895 19.000 -0.267 0.000 0.822 7 A HN -0.395 7.632 8.150 -0.204 0.000 0.447 8 A N -1.440 121.232 122.820 -0.247 0.000 1.865 8 A HA -0.345 nan 4.320 nan 0.000 0.217 8 A C 2.033 179.522 177.584 -0.159 0.000 1.191 8 A CA 3.079 55.012 52.037 -0.174 0.000 0.623 8 A CB -0.862 18.076 19.000 -0.104 0.000 0.826 8 A HN -0.180 7.856 8.150 -0.191 0.000 0.444 9 L N -1.872 119.265 121.223 -0.143 0.000 1.990 9 L HA -0.509 nan 4.340 nan 0.000 0.213 9 L C 2.335 179.142 176.870 -0.106 0.000 1.072 9 L CA 3.340 58.116 54.840 -0.106 0.000 0.755 9 L CB -0.433 41.581 42.059 -0.076 0.000 0.889 9 L HN -0.133 8.013 8.230 -0.140 0.000 0.432 10 V N -1.098 118.735 119.914 -0.135 0.000 2.287 10 V HA -0.553 nan 4.120 nan 0.000 0.248 10 V C 1.973 178.071 176.094 0.007 0.000 1.053 10 V CA 4.684 66.965 62.300 -0.032 0.000 1.027 10 V CB -1.052 30.744 31.823 -0.044 0.000 0.646 10 V HN 0.227 8.289 8.190 -0.213 0.000 0.447 11 H N -0.336 118.562 119.070 -0.287 0.000 2.319 11 H HA -0.442 nan 4.556 nan 0.000 0.299 11 H C 1.962 177.176 175.328 -0.191 0.000 1.092 11 H CA 3.819 59.618 56.048 -0.414 0.000 1.302 11 H CB -0.118 29.095 29.762 -0.914 0.000 1.373 11 H HN 0.122 8.255 8.280 -0.245 0.000 0.497 12 E N -0.900 119.113 120.200 -0.312 0.000 2.051 12 E HA -0.462 nan 4.350 nan 0.000 0.192 12 E C 2.297 178.781 176.600 -0.192 0.000 0.991 12 E CA 2.983 59.210 56.400 -0.289 0.000 0.799 12 E CB -0.157 29.444 29.700 -0.165 0.000 0.748 12 E HN 0.003 8.246 8.360 -0.194 0.000 0.449 13 A N -0.005 122.745 122.820 -0.116 0.000 1.883 13 A HA -0.277 nan 4.320 nan 0.000 0.217 13 A C 2.193 179.742 177.584 -0.059 0.000 1.186 13 A CA 3.224 55.221 52.037 -0.067 0.000 0.624 13 A CB -0.766 18.214 19.000 -0.033 0.000 0.822 13 A HN 0.122 8.209 8.150 -0.106 0.000 0.444 14 L N -2.321 118.879 121.223 -0.038 0.000 2.017 14 L HA -0.451 nan 4.340 nan 0.000 0.208 14 L C 2.381 179.223 176.870 -0.047 0.000 1.073 14 L CA 3.236 58.075 54.840 -0.001 0.000 0.745 14 L CB -0.440 41.693 42.059 0.123 0.000 0.894 14 L HN -0.010 8.206 8.230 -0.024 0.000 0.432 15 V N -1.197 118.630 119.914 -0.144 0.000 2.332 15 V HA -0.483 nan 4.120 nan 0.000 0.248 15 V C 2.651 178.688 176.094 -0.096 0.000 1.055 15 V CA 3.827 66.036 62.300 -0.152 0.000 1.038 15 V CB -1.311 30.333 31.823 -0.298 0.000 0.651 15 V HN -0.047 8.001 8.190 -0.237 0.000 0.450 16 A N 0.600 123.361 122.820 -0.099 0.000 1.883 16 A HA -0.265 nan 4.320 nan 0.000 0.217 16 A C 1.580 179.138 177.584 -0.044 0.000 1.186 16 A CA 2.990 54.987 52.037 -0.067 0.000 0.624 16 A CB -0.405 18.556 19.000 -0.064 0.000 0.822 16 A HN 0.404 8.478 8.150 -0.126 0.000 0.444 17 R N -3.087 117.390 120.500 -0.038 0.000 2.307 17 R HA 0.015 nan 4.340 nan 0.000 0.199 17 R C 0.023 176.313 176.300 -0.016 0.000 1.000 17 R CA -0.788 55.298 56.100 -0.024 0.000 1.023 17 R CB -0.180 30.107 30.300 -0.022 0.000 0.908 17 R HN -0.159 8.084 8.270 -0.045 0.000 0.473 18 G N -2.420 106.369 108.800 -0.018 0.000 2.198 18 G HA2 -0.335 nan 3.960 nan 0.000 0.257 18 G HA3 -0.335 nan 3.960 nan 0.000 0.257 18 G C 0.001 174.906 174.900 0.008 0.000 1.042 18 G CA 0.661 45.758 45.100 -0.005 0.000 0.791 18 G HN -0.469 7.601 8.290 -0.029 0.203 0.502 19 L N -2.161 119.068 121.223 0.011 0.000 2.728 19 L HA 0.210 nan 4.340 nan 0.000 0.238 19 L C -0.712 176.195 176.870 0.061 0.000 1.143 19 L CA -0.939 53.914 54.840 0.023 0.000 0.937 19 L CB 0.346 42.406 42.059 0.001 0.000 1.225 19 L HN -0.148 8.062 8.230 0.002 0.021 0.507 20 E N -1.552 118.698 120.200 0.084 0.000 2.392 20 E HA -0.040 nan 4.350 nan 0.000 0.259 20 E C -0.138 176.543 176.600 0.136 0.000 1.108 20 E CA -0.228 56.268 56.400 0.159 0.000 0.916 20 E CB 1.213 31.018 29.700 0.175 0.000 0.989 20 E HN -0.559 7.772 8.360 0.054 0.062 0.432 21 T N 4.280 118.933 114.554 0.165 0.000 2.916 21 T HA 0.163 nan 4.350 nan 0.000 0.303 21 T C -1.846 172.906 174.700 0.086 0.000 1.025 21 T CA -0.460 61.703 62.100 0.104 0.000 1.142 21 T CB -0.180 68.736 68.868 0.081 0.000 0.947 21 T HN 0.236 8.615 8.240 0.233 0.000 0.544 22 P HA -0.084 nan 4.420 nan 0.000 0.252 22 P C -1.455 175.867 177.300 0.036 0.000 1.183 22 P CA 0.506 63.632 63.100 0.044 0.000 0.973 22 P CB -0.258 31.461 31.700 0.032 0.000 0.990 23 L N 2.730 123.984 121.223 0.051 0.000 2.370 23 L HA 0.324 nan 4.340 nan 0.000 0.266 23 L C -0.276 176.617 176.870 0.037 0.000 1.002 23 L CA -0.699 54.167 54.840 0.043 0.000 0.818 23 L CB 2.423 44.525 42.059 0.071 0.000 1.325 23 L HN -0.059 8.211 8.230 0.067 0.000 0.418 24 R N 2.855 123.367 120.500 0.021 0.000 2.589 24 R HA 0.433 nan 4.340 nan 0.000 0.293 24 R C -1.992 174.315 176.300 0.013 0.000 0.963 24 R CA -2.668 53.439 56.100 0.012 0.000 0.905 24 R CB 0.590 30.889 30.300 -0.001 0.000 1.144 24 R HN 0.192 8.470 8.270 0.014 0.000 0.459 25 P HA 0.085 nan 4.420 nan 0.000 0.268 25 P C -2.012 175.283 177.300 -0.008 0.000 1.205 25 P CA -1.021 62.083 63.100 0.007 0.000 0.771 25 P CB -0.064 31.637 31.700 0.001 0.000 0.858 26 P HA -0.037 nan 4.420 nan 0.000 0.257 26 P C -0.165 177.109 177.300 -0.043 0.000 1.189 26 P CA 0.051 63.150 63.100 -0.002 0.000 0.780 26 P CB 0.469 32.180 31.700 0.019 0.000 0.772 27 V N 3.908 123.780 119.914 -0.069 0.000 2.380 27 V HA -0.210 nan 4.120 nan 0.000 0.251 27 V C 0.652 176.483 176.094 -0.438 0.000 1.063 27 V CA 1.701 63.876 62.300 -0.208 0.000 1.055 27 V CB -0.339 31.404 31.823 -0.132 0.000 0.657 27 V HN 0.368 8.540 8.190 -0.031 0.000 0.455 28 H N -3.854 115.229 119.070 0.021 0.000 3.046 28 H HA 0.190 nan 4.556 nan 0.000 0.363 28 H C -1.308 174.034 175.328 0.023 0.000 1.203 28 H CA -1.260 54.800 56.048 0.021 0.000 1.169 28 H CB 2.375 32.150 29.762 0.021 0.000 1.851 28 H HN -0.495 7.788 8.280 0.037 0.020 0.546 29 E N 3.655 123.951 120.200 0.159 0.000 1.985 29 E HA -0.029 nan 4.350 nan 0.000 0.268 29 E C -0.752 175.900 176.600 0.085 0.000 1.219 29 E CA 0.396 56.852 56.400 0.094 0.000 0.942 29 E CB -0.470 29.272 29.700 0.070 0.000 1.045 29 E HN 0.205 8.672 8.360 0.179 0.000 0.413 30 M N 4.541 124.189 119.600 0.081 0.000 2.472 30 M HA 0.110 nan 4.480 nan 0.000 0.331 30 M C -0.493 175.840 176.300 0.055 0.000 1.170 30 M CA -0.764 54.576 55.300 0.066 0.000 1.009 30 M CB 2.046 34.691 32.600 0.075 0.000 1.672 30 M HN -0.287 8.052 8.290 0.082 0.000 0.453 31 D N 2.346 122.773 120.400 0.046 0.000 2.341 31 D HA 0.076 nan 4.640 nan 0.000 0.245 31 D C 0.649 176.979 176.300 0.049 0.000 1.106 31 D CA 0.411 54.436 54.000 0.042 0.000 0.905 31 D CB 0.958 41.778 40.800 0.034 0.000 1.202 31 D HN 0.074 8.470 8.370 0.043 0.000 0.426 32 N N 2.568 121.297 118.700 0.049 0.000 2.272 32 N HA -0.390 nan 4.740 nan 0.000 0.185 32 N C 1.743 177.288 175.510 0.058 0.000 1.014 32 N CA 3.285 56.369 53.050 0.058 0.000 0.870 32 N CB -0.213 38.306 38.487 0.054 0.000 0.975 32 N HN 0.577 8.984 8.380 0.045 0.000 0.433 33 E N -1.885 118.344 120.200 0.047 0.000 2.051 33 E HA -0.326 nan 4.350 nan 0.000 0.192 33 E C 2.263 178.894 176.600 0.052 0.000 0.991 33 E CA 3.931 60.357 56.400 0.044 0.000 0.799 33 E CB -0.475 29.243 29.700 0.031 0.000 0.748 33 E HN 0.628 8.985 8.360 0.042 0.028 0.449 34 T N -2.756 111.827 114.554 0.049 0.000 2.821 34 T HA -0.137 nan 4.350 nan 0.000 0.267 34 T C 2.140 176.879 174.700 0.066 0.000 1.046 34 T CA 3.313 65.444 62.100 0.051 0.000 1.139 34 T CB -0.722 68.171 68.868 0.042 0.000 0.871 34 T HN -0.379 7.802 8.240 0.045 0.086 0.454 35 R N 1.606 122.151 120.500 0.074 0.000 2.081 35 R HA -0.346 nan 4.340 nan 0.000 0.235 35 R C 2.210 178.572 176.300 0.103 0.000 1.131 35 R CA 3.831 59.986 56.100 0.092 0.000 0.960 35 R CB -0.161 30.195 30.300 0.093 0.000 0.856 35 R HN -0.102 8.208 8.270 0.068 0.000 0.436 36 K N -0.422 120.035 120.400 0.095 0.000 2.032 36 K HA -0.372 nan 4.320 nan 0.000 0.209 36 K C 2.477 179.134 176.600 0.094 0.000 1.048 36 K CA 3.463 59.809 56.287 0.098 0.000 0.927 36 K CB -0.245 32.309 32.500 0.090 0.000 0.712 36 K HN 0.223 8.525 8.250 0.085 0.000 0.441 37 S N 0.222 115.977 115.700 0.092 0.000 2.359 37 S HA -0.337 nan 4.470 nan 0.000 0.224 37 S C 2.233 176.863 174.600 0.050 0.000 1.035 37 S CA 3.224 61.475 58.200 0.085 0.000 1.018 37 S CB -0.284 62.962 63.200 0.076 0.000 0.876 37 S HN -0.248 8.113 8.310 0.084 0.000 0.448 38 L N 2.066 123.329 121.223 0.067 0.000 2.012 38 L HA -0.367 nan 4.340 nan 0.000 0.210 38 L C 2.246 179.205 176.870 0.148 0.000 1.073 38 L CA 3.008 57.895 54.840 0.078 0.000 0.748 38 L CB -0.382 41.752 42.059 0.125 0.000 0.891 38 L HN -0.079 8.196 8.230 0.075 0.000 0.431 39 I N -1.255 119.419 120.570 0.173 0.000 2.163 39 I HA -0.635 nan 4.170 nan 0.000 0.243 39 I C 1.687 177.856 176.117 0.087 0.000 1.085 39 I CA 4.077 65.490 61.300 0.189 0.000 1.347 39 I CB -0.515 37.575 38.000 0.151 0.000 1.044 39 I HN 0.149 8.445 8.210 0.143 0.000 0.408 40 A N -1.184 121.637 122.820 0.001 0.000 1.948 40 A HA -0.346 nan 4.320 nan 0.000 0.220 40 A C 2.125 179.629 177.584 -0.133 0.000 1.177 40 A CA 3.429 55.395 52.037 -0.119 0.000 0.636 40 A CB -1.098 17.783 19.000 -0.199 0.000 0.815 40 A HN 0.528 8.695 8.150 0.028 0.000 0.449 41 G N -2.049 106.688 108.800 -0.106 0.000 2.421 41 G HA2 -0.364 nan 3.960 nan 0.000 0.216 41 G HA3 -0.364 nan 3.960 nan 0.000 0.216 41 G C 1.362 176.167 174.900 -0.159 0.000 1.171 41 G CA 2.109 47.114 45.100 -0.158 0.000 0.775 41 G HN -0.016 8.140 8.290 -0.066 0.094 0.543 42 H N 2.780 121.833 119.070 -0.027 0.000 2.353 42 H HA -0.200 nan 4.556 nan 0.000 0.300 42 H C 2.607 177.920 175.328 -0.024 0.000 1.090 42 H CA 3.895 59.935 56.048 -0.014 0.000 1.327 42 H CB -0.043 29.724 29.762 0.009 0.000 1.383 42 H HN -0.308 7.861 8.280 -0.073 0.066 0.508 43 M N -1.392 118.247 119.600 0.065 0.000 2.159 43 M HA -0.253 nan 4.480 nan 0.000 0.263 43 M C 2.409 178.693 176.300 -0.027 0.000 1.063 43 M CA 2.029 57.331 55.300 0.003 0.000 1.110 43 M CB -1.443 31.121 32.600 -0.060 0.000 1.374 43 M HN 0.382 8.712 8.290 0.066 0.000 0.411 44 T N 2.884 117.401 114.554 -0.062 0.000 2.720 44 T HA -0.368 nan 4.350 nan 0.000 0.268 44 T C 2.303 176.981 174.700 -0.037 0.000 1.037 44 T CA 5.268 67.328 62.100 -0.068 0.000 1.144 44 T CB -0.776 68.035 68.868 -0.094 0.000 0.864 44 T HN 0.231 8.350 8.240 -0.084 0.071 0.444 45 E N 1.113 121.296 120.200 -0.028 0.000 2.051 45 E HA -0.281 nan 4.350 nan 0.000 0.192 45 E C 2.291 178.896 176.600 0.008 0.000 0.991 45 E CA 2.771 59.164 56.400 -0.010 0.000 0.799 45 E CB -0.703 28.995 29.700 -0.003 0.000 0.748 45 E HN -0.404 7.932 8.360 -0.040 0.000 0.449 46 I N 0.427 121.011 120.570 0.022 0.000 2.163 46 I HA -0.560 nan 4.170 nan 0.000 0.243 46 I C 2.217 178.342 176.117 0.014 0.000 1.085 46 I CA 3.888 65.204 61.300 0.026 0.000 1.347 46 I CB -0.152 37.871 38.000 0.039 0.000 1.044 46 I HN -0.063 8.165 8.210 0.031 0.000 0.408 47 M N -1.913 117.689 119.600 0.004 0.000 2.117 47 M HA -0.532 nan 4.480 nan 0.000 0.262 47 M C 2.363 178.662 176.300 -0.002 0.000 1.065 47 M CA 4.236 59.536 55.300 -0.001 0.000 1.114 47 M CB -0.344 32.248 32.600 -0.013 0.000 1.361 47 M HN 0.029 8.319 8.290 -0.001 0.000 0.408 48 Q N -0.737 119.060 119.800 -0.005 0.000 2.119 48 Q HA -0.251 nan 4.340 nan 0.000 0.201 48 Q C 3.266 179.267 176.000 0.001 0.000 0.972 48 Q CA 2.921 58.722 55.803 -0.004 0.000 0.847 48 Q CB -0.052 28.681 28.738 -0.009 0.000 0.903 48 Q HN -0.221 8.043 8.270 -0.009 0.000 0.433 49 L N -0.296 120.930 121.223 0.005 0.000 2.265 49 L HA -0.291 nan 4.340 nan 0.000 0.215 49 L C 1.452 178.328 176.870 0.009 0.000 1.117 49 L CA 2.812 57.657 54.840 0.008 0.000 0.782 49 L CB -0.102 41.964 42.059 0.012 0.000 0.914 49 L HN 0.114 8.273 8.230 0.005 0.074 0.441 50 L N -4.787 116.441 121.223 0.009 0.000 2.591 50 L HA -0.035 nan 4.340 nan 0.000 0.228 50 L C -0.088 176.786 176.870 0.007 0.000 1.133 50 L CA 0.118 54.964 54.840 0.010 0.000 0.880 50 L CB 0.141 42.207 42.059 0.013 0.000 1.033 50 L HN -0.561 7.529 8.230 0.009 0.145 0.450 51 N N -3.690 115.013 118.700 0.005 0.000 2.818 51 N HA -0.318 nan 4.740 nan 0.000 0.250 51 N C -0.644 174.867 175.510 0.002 0.000 1.108 51 N CA 1.152 54.204 53.050 0.003 0.000 0.745 51 N CB -1.596 36.893 38.487 0.004 0.000 1.104 51 N HN -0.054 8.108 8.380 0.004 0.221 0.557 52 L N -0.356 120.867 121.223 0.001 0.000 2.331 52 L HA 0.047 nan 4.340 nan 0.000 0.278 52 L C 0.039 176.908 176.870 -0.003 0.000 1.106 52 L CA -0.136 54.703 54.840 -0.000 0.000 0.824 52 L CB 0.458 42.517 42.059 -0.001 0.000 1.142 52 L HN -0.562 7.644 8.230 0.001 0.025 0.443 53 D N 3.982 124.381 120.400 -0.002 0.000 2.455 53 D HA -0.013 nan 4.640 nan 0.000 0.234 53 D C 0.798 177.096 176.300 -0.003 0.000 1.224 53 D CA -0.751 53.247 54.000 -0.002 0.000 0.999 53 D CB -0.536 40.264 40.800 -0.001 0.000 1.072 53 D HN 0.305 8.674 8.370 -0.001 0.000 0.514 54 L N 4.634 125.854 121.223 -0.006 0.000 2.642 54 L HA -0.204 nan 4.340 nan 0.000 0.236 54 L C 0.396 177.265 176.870 -0.002 0.000 1.169 54 L CA 1.476 56.311 54.840 -0.007 0.000 0.851 54 L CB -0.762 41.288 42.059 -0.014 0.000 0.968 54 L HN -0.089 8.137 8.230 -0.007 0.000 0.453 55 A N -1.807 121.012 122.820 -0.001 0.000 2.123 55 A HA -0.075 nan 4.320 nan 0.000 0.214 55 A C 0.355 177.940 177.584 0.002 0.000 1.152 55 A CA 0.109 52.146 52.037 0.001 0.000 0.728 55 A CB 0.500 19.500 19.000 0.000 0.000 0.814 55 A HN -0.615 7.678 8.150 -0.002 -0.144 0.464 56 D N -0.012 120.389 120.400 0.001 0.000 2.425 56 D HA -0.129 nan 4.640 nan 0.000 0.247 56 D C 1.143 177.444 176.300 0.003 0.000 1.147 56 D CA 0.657 54.657 54.000 0.001 0.000 0.879 56 D CB 1.608 42.408 40.800 0.000 0.000 1.179 56 D HN -0.610 7.721 8.370 0.000 0.039 0.456 57 D N 6.252 126.654 120.400 0.003 0.000 2.133 57 D HA -0.402 nan 4.640 nan 0.000 0.195 57 D C 1.722 178.025 176.300 0.004 0.000 0.997 57 D CA 3.464 57.466 54.000 0.004 0.000 0.840 57 D CB -0.410 40.391 40.800 0.002 0.000 0.947 57 D HN 0.417 8.788 8.370 0.002 0.000 0.452 58 S N -0.504 115.197 115.700 0.002 0.000 2.383 58 S HA -0.175 nan 4.470 nan 0.000 0.227 58 S C 1.841 176.441 174.600 0.001 0.000 1.026 58 S CA 2.760 60.961 58.200 0.001 0.000 0.981 58 S CB 0.102 63.301 63.200 -0.001 0.000 0.818 58 S HN -0.573 7.868 8.310 0.001 -0.130 0.472 59 L N 0.095 121.318 121.223 0.001 0.000 2.375 59 L HA -0.075 nan 4.340 nan 0.000 0.215 59 L C 2.424 179.295 176.870 0.001 0.000 1.108 59 L CA 1.148 55.988 54.840 -0.001 0.000 0.830 59 L CB -0.079 41.977 42.059 -0.004 0.000 0.959 59 L HN -0.610 7.761 8.230 0.001 -0.140 0.457 60 M N 1.420 121.025 119.600 0.008 0.000 2.113 60 M HA -0.505 nan 4.480 nan 0.000 0.255 60 M C 1.171 177.497 176.300 0.042 0.000 1.073 60 M CA 4.013 59.324 55.300 0.019 0.000 1.091 60 M CB 0.030 32.643 32.600 0.023 0.000 1.309 60 M HN 0.131 8.425 8.290 0.007 0.000 0.407 61 E N -5.261 114.970 120.200 0.053 0.000 2.502 61 E HA -0.016 nan 4.350 nan 0.000 0.194 61 E C 1.530 178.171 176.600 0.068 0.000 1.062 61 E CA 0.837 57.298 56.400 0.101 0.000 0.867 61 E CB -0.090 29.652 29.700 0.070 0.000 0.888 61 E HN 0.199 8.580 8.360 0.034 0.000 0.510 62 T N 3.187 117.750 114.554 0.014 0.000 2.624 62 T HA -0.177 nan 4.350 nan 0.000 0.268 62 T C -0.640 174.028 174.700 -0.053 0.000 1.041 62 T CA 6.602 68.692 62.100 -0.017 0.000 1.159 62 T CB -2.377 66.477 68.868 -0.024 0.000 0.863 62 T HN -0.340 7.743 8.240 0.009 0.162 0.434 63 P HA -0.237 nan 4.420 nan 0.000 0.216 63 P C 1.898 179.084 177.300 -0.190 0.000 1.150 63 P CA 3.661 66.654 63.100 -0.178 0.000 0.843 63 P CB -0.230 31.318 31.700 -0.253 0.000 0.787 64 H N -2.137 116.906 119.070 -0.045 0.000 2.333 64 H HA -0.152 nan 4.556 nan 0.000 0.302 64 H C 2.571 177.867 175.328 -0.053 0.000 1.075 64 H CA 4.075 60.099 56.048 -0.040 0.000 1.348 64 H CB -0.017 29.729 29.762 -0.026 0.000 1.393 64 H HN -0.627 7.574 8.280 -0.100 0.019 0.509 65 R N -0.048 120.493 120.500 0.069 0.000 2.083 65 R HA -0.407 nan 4.340 nan 0.000 0.237 65 R C 2.549 178.818 176.300 -0.051 0.000 1.137 65 R CA 3.901 60.006 56.100 0.008 0.000 0.951 65 R CB -0.229 30.070 30.300 -0.001 0.000 0.851 65 R HN -0.063 8.257 8.270 0.083 0.000 0.434 66 I N -0.973 119.528 120.570 -0.116 0.000 2.179 66 I HA -0.488 nan 4.170 nan 0.000 0.242 66 I C 1.435 177.331 176.117 -0.367 0.000 1.088 66 I CA 3.740 64.878 61.300 -0.271 0.000 1.357 66 I CB -0.334 37.463 38.000 -0.338 0.000 1.051 66 I HN 0.352 8.505 8.210 -0.095 0.000 0.409 67 A N -0.708 121.977 122.820 -0.224 0.000 1.908 67 A HA -0.414 nan 4.320 nan 0.000 0.218 67 A C 1.599 179.190 177.584 0.013 0.000 1.181 67 A CA 3.468 55.442 52.037 -0.104 0.000 0.627 67 A CB -1.070 17.921 19.000 -0.014 0.000 0.818 67 A HN -0.283 7.767 8.150 -0.167 0.000 0.445 68 K N -1.306 119.104 120.400 0.017 0.000 2.057 68 K HA -0.320 nan 4.320 nan 0.000 0.206 68 K C 2.002 178.629 176.600 0.045 0.000 1.050 68 K CA 3.001 59.312 56.287 0.040 0.000 0.935 68 K CB -0.032 32.484 32.500 0.027 0.000 0.715 68 K HN -0.145 8.109 8.250 0.006 0.000 0.439 69 M N 0.228 119.840 119.600 0.020 0.000 2.080 69 M HA -0.466 nan 4.480 nan 0.000 0.260 69 M C 2.213 178.576 176.300 0.106 0.000 1.068 69 M CA 3.789 59.106 55.300 0.027 0.000 1.109 69 M CB 0.049 32.654 32.600 0.008 0.000 1.342 69 M HN -0.189 8.091 8.290 -0.016 0.000 0.405 70 Y N -2.547 117.730 120.300 -0.039 0.000 2.089 70 Y HA -0.395 nan 4.550 nan 0.000 0.282 70 Y C 2.871 178.861 175.900 0.150 0.000 1.139 70 Y CA 1.749 59.891 58.100 0.069 0.000 1.123 70 Y CB -1.100 37.541 38.460 0.303 0.000 0.980 70 Y HN -0.118 8.296 8.280 0.224 0.000 0.493 71 V N -1.252 118.845 119.914 0.304 0.000 2.307 71 V HA -0.386 nan 4.120 nan 0.000 0.245 71 V C 1.834 177.993 176.094 0.109 0.000 1.045 71 V CA 3.429 65.843 62.300 0.191 0.000 1.024 71 V CB -0.703 31.209 31.823 0.150 0.000 0.651 71 V HN -0.338 8.030 8.190 0.297 0.000 0.449 72 D N -3.982 116.463 120.400 0.075 0.000 2.240 72 D HA 0.069 nan 4.640 nan 0.000 0.206 72 D C 1.082 177.382 176.300 0.000 0.000 0.963 72 D CA 2.316 56.336 54.000 0.034 0.000 0.863 72 D CB 0.653 41.468 40.800 0.025 0.000 0.973 72 D HN 0.164 8.480 8.370 0.085 0.105 0.501 73 E N -0.888 119.298 120.200 -0.022 0.000 2.720 73 E HA 0.147 nan 4.350 nan 0.000 0.260 73 E C 2.501 179.008 176.600 -0.155 0.000 0.967 73 E CA 0.899 57.254 56.400 -0.075 0.000 1.055 73 E CB 1.321 30.977 29.700 -0.073 0.000 2.411 73 E HN -0.439 7.815 8.360 -0.001 0.106 0.570 74 I N -2.617 117.789 120.570 -0.275 0.000 2.502 74 I HA -0.341 nan 4.170 nan 0.000 0.258 74 I C 0.234 176.006 176.117 -0.575 0.000 1.172 74 I CA 3.029 64.032 61.300 -0.494 0.000 1.430 74 I CB 0.143 37.714 38.000 -0.715 0.000 1.086 74 I HN -0.336 7.732 8.210 -0.236 0.000 0.440 75 F N -4.058 115.799 119.950 -0.156 0.000 2.735 75 F HA 0.381 nan 4.527 nan 0.000 0.308 75 F C 0.843 176.535 175.800 -0.181 0.000 1.112 75 F CA -2.723 55.154 58.000 -0.204 0.000 1.235 75 F CB 0.001 38.874 39.000 -0.211 0.000 1.027 75 F HN -0.734 7.397 8.300 -0.223 0.035 0.528 76 S N 2.736 118.417 115.700 -0.032 0.000 2.442 76 S HA -0.263 nan 4.470 nan 0.000 0.236 76 S C 2.549 177.036 174.600 -0.188 0.000 1.007 76 S CA 3.321 61.486 58.200 -0.058 0.000 0.965 76 S CB -0.486 62.691 63.200 -0.038 0.000 0.773 76 S HN 0.275 8.435 8.310 -0.075 0.106 0.504 77 G N 2.032 110.599 108.800 -0.388 0.000 2.498 77 G HA2 -0.193 nan 3.960 nan 0.000 0.219 77 G HA3 -0.193 nan 3.960 nan 0.000 0.219 77 G C 0.027 174.384 174.900 -0.904 0.000 1.119 77 G CA 1.519 46.016 45.100 -1.006 0.000 0.766 77 G HN 0.105 8.184 8.290 -0.291 0.036 0.552 78 L N -2.371 118.610 121.223 -0.404 0.000 2.376 78 L HA -0.204 nan 4.340 nan 0.000 0.219 78 L C -0.211 176.555 176.870 -0.172 0.000 1.133 78 L CA 0.895 55.583 54.840 -0.255 0.000 0.816 78 L CB 0.010 41.996 42.059 -0.122 0.000 0.933 78 L HN -0.646 7.378 8.230 -0.260 0.050 0.449 79 D N -1.515 118.805 120.400 -0.133 0.000 2.392 79 D HA 0.153 nan 4.640 nan 0.000 0.228 79 D C -0.214 176.148 176.300 0.104 0.000 1.074 79 D CA -1.808 52.201 54.000 0.015 0.000 0.838 79 D CB 0.677 41.503 40.800 0.043 0.000 1.067 79 D HN -0.623 7.486 8.370 -0.170 0.159 0.511 80 Y N 5.044 125.438 120.300 0.156 0.000 2.680 80 Y HA -0.305 nan 4.550 nan 0.000 0.303 80 Y C 0.871 176.832 175.900 0.101 0.000 1.166 80 Y CA 1.887 60.095 58.100 0.179 0.000 1.344 80 Y CB -0.693 37.753 38.460 -0.023 0.000 1.002 80 Y HN 0.567 9.039 8.280 0.320 0.000 0.537 81 A N -0.323 122.612 122.820 0.191 0.000 2.167 81 A HA -0.132 nan 4.320 nan 0.000 0.214 81 A C 0.735 178.387 177.584 0.113 0.000 1.151 81 A CA 2.011 54.121 52.037 0.122 0.000 0.735 81 A CB -0.761 18.291 19.000 0.086 0.000 0.802 81 A HN -0.292 8.154 8.150 0.174 -0.191 0.467 82 N N -3.084 115.711 118.700 0.158 0.000 2.280 82 N HA 0.092 nan 4.740 nan 0.000 0.192 82 N C -1.028 174.509 175.510 0.044 0.000 1.109 82 N CA -0.536 52.597 53.050 0.138 0.000 0.855 82 N CB 0.851 39.451 38.487 0.189 0.000 0.974 82 N HN -0.242 8.116 8.380 0.218 0.153 0.482 83 F N 4.847 124.621 119.950 -0.293 0.000 2.578 83 F HA -0.048 nan 4.527 nan 0.000 0.376 83 F C -1.199 174.381 175.800 -0.367 0.000 1.085 83 F CA -2.219 55.326 58.000 -0.759 0.000 1.260 83 F CB 0.482 39.114 39.000 -0.612 0.000 1.095 83 F HN -0.576 7.617 8.300 0.125 0.182 0.573 84 P HA 0.016 nan 4.420 nan 0.000 0.270 84 P C -1.953 175.212 177.300 -0.226 0.000 1.223 84 P CA -0.571 62.275 63.100 -0.423 0.000 0.785 84 P CB 0.773 32.184 31.700 -0.482 0.000 0.923 85 K N -0.536 119.798 120.400 -0.109 0.000 2.297 85 K HA 0.066 nan 4.320 nan 0.000 0.286 85 K C -0.574 176.003 176.600 -0.040 0.000 1.053 85 K CA -0.388 55.881 56.287 -0.030 0.000 0.940 85 K CB 0.647 33.135 32.500 -0.019 0.000 1.019 85 K HN 0.149 8.332 8.250 -0.112 0.000 0.475 86 I N 3.901 124.476 120.570 0.008 0.000 2.331 86 I HA 0.076 nan 4.170 nan 0.000 0.292 86 I C -0.801 175.320 176.117 0.006 0.000 0.998 86 I CA -0.895 60.408 61.300 0.004 0.000 1.267 86 I CB 1.038 39.070 38.000 0.054 0.000 1.386 86 I HN 0.330 8.571 8.210 0.051 0.000 0.476 87 T N 5.809 120.360 114.554 -0.005 0.000 2.779 87 T HA 0.373 nan 4.350 nan 0.000 0.280 87 T C -1.530 173.173 174.700 0.006 0.000 0.987 87 T CA -1.288 60.813 62.100 0.002 0.000 0.966 87 T CB 1.120 69.987 68.868 -0.001 0.000 0.933 87 T HN 0.211 8.442 8.240 -0.016 0.000 0.442 88 L N 3.914 125.144 121.223 0.012 0.000 2.386 88 L HA 0.918 nan 4.340 nan 0.000 0.271 88 L C -0.668 176.217 176.870 0.025 0.000 0.993 88 L CA -1.065 53.786 54.840 0.019 0.000 0.819 88 L CB 2.560 44.630 42.059 0.018 0.000 1.294 88 L HN 0.203 8.441 8.230 0.013 0.000 0.414 89 I N -1.336 119.255 120.570 0.034 0.000 2.562 89 I HA 0.466 nan 4.170 nan 0.000 0.301 89 I C -1.157 174.983 176.117 0.038 0.000 1.003 89 I CA -2.010 59.309 61.300 0.032 0.000 1.127 89 I CB 3.534 41.553 38.000 0.032 0.000 1.304 89 I HN 0.854 9.090 8.210 0.042 0.000 0.446 90 E N 3.882 124.101 120.200 0.031 0.000 2.415 90 E HA -0.240 nan 4.350 nan 0.000 0.263 90 E C -0.186 176.435 176.600 0.035 0.000 0.995 90 E CA 0.409 56.828 56.400 0.031 0.000 0.915 90 E CB 0.620 30.334 29.700 0.023 0.000 0.951 90 E HN 0.406 8.781 8.360 0.026 0.000 0.449 91 N N 8.213 126.937 118.700 0.040 0.000 3.127 91 N HA -0.074 nan 4.740 nan 0.000 0.317 91 N C 0.522 176.047 175.510 0.026 0.000 1.242 91 N CA -0.953 52.120 53.050 0.039 0.000 1.203 91 N CB -1.221 37.294 38.487 0.047 0.000 1.462 91 N HN 0.259 8.664 8.380 0.041 0.000 0.546 92 K N 2.507 122.921 120.400 0.022 0.000 2.288 92 K HA -0.205 nan 4.320 nan 0.000 0.201 92 K C 0.807 177.415 176.600 0.013 0.000 1.048 92 K CA 2.703 58.999 56.287 0.016 0.000 0.956 92 K CB -0.124 32.385 32.500 0.015 0.000 0.746 92 K HN 0.239 8.438 8.250 0.025 0.065 0.461 93 M N -3.558 116.051 119.600 0.015 0.000 2.549 93 M HA -0.111 nan 4.480 nan 0.000 0.260 93 M C -0.612 175.692 176.300 0.006 0.000 1.076 93 M CA 0.059 55.365 55.300 0.010 0.000 1.090 93 M CB -0.313 32.293 32.600 0.010 0.000 1.418 93 M HN -0.533 7.734 8.290 0.019 0.034 0.486 94 K N -3.658 116.747 120.400 0.008 0.000 3.257 94 K HA -0.399 nan 4.320 nan 0.000 0.270 94 K C -0.641 175.958 176.600 -0.003 0.000 0.984 94 K CA 0.009 56.298 56.287 0.004 0.000 0.739 94 K CB -2.611 29.890 32.500 0.003 0.000 1.351 94 K HN -0.529 7.600 8.250 0.012 0.129 0.463 95 V N -0.520 119.391 119.914 -0.005 0.000 2.470 95 V HA -0.083 nan 4.120 nan 0.000 0.276 95 V C -0.146 175.932 176.094 -0.027 0.000 1.040 95 V CA 1.093 63.380 62.300 -0.021 0.000 1.008 95 V CB 0.078 31.881 31.823 -0.033 0.000 0.990 95 V HN -0.341 8.163 8.190 0.002 -0.313 0.477 96 D N 3.820 124.201 120.400 -0.031 0.000 2.469 96 D HA 0.003 nan 4.640 nan 0.000 0.213 96 D C -0.307 175.964 176.300 -0.049 0.000 1.135 96 D CA 0.081 54.060 54.000 -0.035 0.000 0.834 96 D CB 0.771 41.555 40.800 -0.027 0.000 1.009 96 D HN 0.349 8.702 8.370 -0.028 0.000 0.507 97 E N 0.255 120.425 120.200 -0.051 0.000 2.222 97 E HA 0.112 nan 4.350 nan 0.000 0.267 97 E C -0.881 175.679 176.600 -0.066 0.000 0.963 97 E CA -1.243 55.128 56.400 -0.048 0.000 0.837 97 E CB 1.364 31.047 29.700 -0.029 0.000 1.183 97 E HN -0.358 7.973 8.360 -0.049 0.000 0.403 98 M N -1.721 117.862 119.600 -0.028 0.000 2.238 98 M HA 0.211 nan 4.480 nan 0.000 0.347 98 M C -0.460 175.808 176.300 -0.053 0.000 1.173 98 M CA 0.456 55.752 55.300 -0.007 0.000 1.147 98 M CB 0.824 33.555 32.600 0.218 0.000 1.547 98 M HN -0.046 8.239 8.290 -0.008 0.000 0.455 99 V N 4.011 123.810 119.914 -0.191 0.000 2.398 99 V HA 0.304 nan 4.120 nan 0.000 0.286 99 V C -0.969 175.124 176.094 -0.002 0.000 1.026 99 V CA -0.560 61.653 62.300 -0.145 0.000 0.868 99 V CB 0.834 32.478 31.823 -0.298 0.000 0.982 99 V HN 0.693 8.671 8.190 -0.354 0.000 0.443 100 T N 8.030 122.623 114.554 0.065 0.000 2.792 100 T HA 0.492 nan 4.350 nan 0.000 0.280 100 T C -0.911 173.840 174.700 0.085 0.000 0.990 100 T CA -0.752 61.417 62.100 0.116 0.000 0.960 100 T CB 1.034 69.980 68.868 0.130 0.000 0.939 100 T HN 0.213 8.481 8.240 0.047 0.000 0.439 101 V N 8.624 128.595 119.914 0.096 0.000 2.313 101 V HA 0.393 nan 4.120 nan 0.000 0.278 101 V C -1.464 174.646 176.094 0.026 0.000 1.017 101 V CA -1.040 61.294 62.300 0.056 0.000 0.823 101 V CB 0.660 32.525 31.823 0.070 0.000 1.010 101 V HN 1.143 9.409 8.190 0.127 0.000 0.443 102 R N 4.886 125.368 120.500 -0.031 0.000 2.674 102 R HA 0.462 nan 4.340 nan 0.000 0.266 102 R C -0.354 175.886 176.300 -0.100 0.000 1.016 102 R CA -1.224 54.823 56.100 -0.088 0.000 1.062 102 R CB 1.626 31.801 30.300 -0.208 0.000 1.142 102 R HN 0.266 8.511 8.270 -0.041 0.000 0.517 103 D N -2.634 117.705 120.400 -0.102 0.000 2.708 103 D HA -0.349 nan 4.640 nan 0.000 0.236 103 D C -0.268 176.010 176.300 -0.037 0.000 1.146 103 D CA 1.576 55.532 54.000 -0.074 0.000 0.662 103 D CB -1.419 39.319 40.800 -0.104 0.000 1.059 103 D HN 0.195 8.505 8.370 -0.100 0.000 0.428 104 I N 0.002 120.560 120.570 -0.019 0.000 2.517 104 I HA -0.100 nan 4.170 nan 0.000 0.285 104 I C 0.244 176.358 176.117 -0.005 0.000 1.106 104 I CA 0.500 61.796 61.300 -0.007 0.000 1.402 104 I CB 0.477 38.480 38.000 0.006 0.000 1.399 104 I HN 0.046 8.247 8.210 -0.016 0.000 0.535 105 T N 9.350 123.899 114.554 -0.007 0.000 2.867 105 T HA 0.080 nan 4.350 nan 0.000 0.297 105 T C -0.934 173.762 174.700 -0.006 0.000 0.989 105 T CA 0.969 63.065 62.100 -0.007 0.000 1.159 105 T CB -0.334 68.528 68.868 -0.010 0.000 0.928 105 T HN 0.354 8.589 8.240 -0.009 0.000 0.538 106 L N 7.834 129.053 121.223 -0.007 0.000 2.438 106 L HA 0.521 nan 4.340 nan 0.000 0.270 106 L C -2.393 174.464 176.870 -0.022 0.000 0.972 106 L CA -0.341 54.493 54.840 -0.010 0.000 0.831 106 L CB 3.934 45.992 42.059 -0.002 0.000 1.273 106 L HN 0.548 8.775 8.230 -0.005 0.000 0.405 107 T N 1.492 116.025 114.554 -0.035 0.000 2.881 107 T HA 0.554 nan 4.350 nan 0.000 0.291 107 T C -1.529 173.128 174.700 -0.071 0.000 0.990 107 T CA -1.515 60.555 62.100 -0.050 0.000 0.976 107 T CB 0.904 69.739 68.868 -0.056 0.000 0.970 107 T HN 0.132 8.350 8.240 -0.036 0.000 0.438 108 S N 2.926 118.579 115.700 -0.078 0.000 2.900 108 S HA 0.652 nan 4.470 nan 0.000 0.320 108 S C -1.858 172.684 174.600 -0.097 0.000 1.130 108 S CA -2.109 56.038 58.200 -0.088 0.000 0.863 108 S CB 1.811 64.972 63.200 -0.065 0.000 1.295 108 S HN 0.748 8.906 8.310 -0.074 0.108 0.596 109 T N 2.621 117.124 114.554 -0.085 0.000 2.879 109 T HA 0.571 nan 4.350 nan 0.000 0.290 109 T C -1.088 173.598 174.700 -0.024 0.000 0.993 109 T CA -0.032 62.025 62.100 -0.071 0.000 0.975 109 T CB 2.076 70.862 68.868 -0.137 0.000 0.981 109 T HN -0.080 8.118 8.240 -0.070 0.000 0.439 110 c N 6.120 124.749 118.600 0.048 0.000 2.619 110 c HA 0.407 nan 4.570 nan 0.000 0.389 110 c C 1.546 175.725 174.090 0.149 0.000 1.314 110 c CA -2.325 54.061 56.329 0.095 0.000 1.678 110 c CB -1.436 41.196 42.510 0.203 0.000 2.398 110 c HN 0.996 9.267 8.230 0.069 0.000 0.582 111 E N 6.261 126.519 120.200 0.095 0.000 2.396 111 E HA -0.465 nan 4.350 nan 0.000 0.200 111 E C 0.322 177.158 176.600 0.394 0.000 1.023 111 E CA 2.484 59.050 56.400 0.277 0.000 0.857 111 E CB -0.404 29.403 29.700 0.177 0.000 0.775 111 E HN 0.558 8.817 8.360 0.009 0.107 0.525 112 H N -2.878 116.270 119.070 0.130 0.000 2.512 112 H HA -0.027 nan 4.556 nan 0.000 0.279 112 H C 0.554 175.705 175.328 -0.295 0.000 0.999 112 H CA 1.174 57.164 56.048 -0.096 0.000 1.283 112 H CB 0.640 30.317 29.762 -0.142 0.000 1.421 112 H HN -0.037 8.241 8.280 0.111 0.069 0.554 113 H N -4.986 114.277 119.070 0.322 0.000 3.540 113 H HA 0.019 nan 4.556 nan 0.000 0.259 113 H C -0.691 174.853 175.328 0.360 0.000 1.197 113 H CA -0.460 55.736 56.048 0.246 0.000 1.136 113 H CB 2.127 32.008 29.762 0.198 0.000 1.605 113 H HN -0.583 7.906 8.280 0.397 0.029 0.657 114 F N -2.559 117.506 119.950 0.192 0.000 3.039 114 F HA -0.439 nan 4.527 nan 0.000 0.287 114 F C -1.071 174.827 175.800 0.164 0.000 0.956 114 F CA 1.084 59.185 58.000 0.167 0.000 0.971 114 F CB -2.447 36.646 39.000 0.154 0.000 0.943 114 F HN -0.041 8.663 8.300 0.672 0.000 0.766 115 V N -0.734 119.348 119.914 0.280 0.000 2.815 115 V HA 0.271 nan 4.120 nan 0.000 0.314 115 V C -0.540 175.628 176.094 0.122 0.000 1.064 115 V CA -1.556 60.859 62.300 0.192 0.000 0.952 115 V CB 3.752 35.706 31.823 0.218 0.000 1.020 115 V HN -0.593 7.779 8.190 0.304 0.000 0.439 116 T N 6.246 120.846 114.554 0.077 0.000 2.946 116 T HA 0.032 nan 4.350 nan 0.000 0.312 116 T C -0.678 174.105 174.700 0.137 0.000 1.066 116 T CA 1.951 64.079 62.100 0.046 0.000 1.138 116 T CB -0.150 68.676 68.868 -0.071 0.000 1.014 116 T HN 0.170 8.440 8.240 0.050 0.000 0.544 117 I N 5.904 126.483 120.570 0.014 0.000 2.439 117 I HA 0.399 nan 4.170 nan 0.000 0.285 117 I C -2.432 173.659 176.117 -0.044 0.000 1.021 117 I CA -0.678 60.552 61.300 -0.117 0.000 1.091 117 I CB 2.680 40.515 38.000 -0.276 0.000 1.242 117 I HN 0.556 8.669 8.210 -0.027 0.081 0.439 118 D N 7.993 128.405 120.400 0.021 0.000 2.408 118 D HA 0.752 nan 4.640 nan 0.000 0.243 118 D C -1.642 174.661 176.300 0.005 0.000 1.075 118 D CA -1.577 52.449 54.000 0.044 0.000 0.832 118 D CB 3.057 43.952 40.800 0.158 0.000 1.162 118 D HN 0.352 8.733 8.370 0.018 0.000 0.515 119 G N 3.607 112.403 108.800 -0.007 0.000 2.634 119 G HA2 0.670 nan 3.960 nan 0.000 0.309 119 G HA3 0.670 nan 3.960 nan 0.000 0.309 119 G C -2.985 171.918 174.900 0.004 0.000 1.299 119 G CA 0.266 45.365 45.100 -0.002 0.000 0.798 119 G HN 0.766 9.051 8.290 -0.009 0.000 0.490 120 K N -1.890 118.515 120.400 0.009 0.000 2.468 120 K HA 0.787 nan 4.320 nan 0.000 0.252 120 K C -2.210 174.397 176.600 0.012 0.000 0.932 120 K CA -1.356 54.935 56.287 0.007 0.000 0.794 120 K CB 4.856 37.358 32.500 0.004 0.000 1.241 120 K HN 0.707 8.965 8.250 0.012 0.000 0.428 121 A N 2.493 125.321 122.820 0.013 0.000 2.340 121 A HA 0.884 nan 4.320 nan 0.000 0.331 121 A C -1.787 175.813 177.584 0.027 0.000 1.140 121 A CA -2.008 50.045 52.037 0.027 0.000 0.801 121 A CB 2.916 21.936 19.000 0.032 0.000 1.234 121 A HN 0.617 8.772 8.150 0.008 0.000 0.469 122 T N 3.522 118.110 114.554 0.055 0.000 2.840 122 T HA 0.615 nan 4.350 nan 0.000 0.287 122 T C -1.757 173.043 174.700 0.167 0.000 0.991 122 T CA -0.164 61.981 62.100 0.075 0.000 0.964 122 T CB 1.269 70.151 68.868 0.024 0.000 0.954 122 T HN 0.537 8.821 8.240 0.073 0.000 0.438 123 V N 6.750 126.746 119.914 0.136 0.000 2.555 123 V HA 0.966 nan 4.120 nan 0.000 0.302 123 V C -2.317 173.857 176.094 0.132 0.000 1.038 123 V CA -1.746 60.614 62.300 0.100 0.000 0.887 123 V CB 3.091 34.943 31.823 0.049 0.000 0.991 123 V HN 0.862 9.114 8.190 0.104 0.000 0.434 124 A N 5.477 128.293 122.820 -0.005 0.000 2.515 124 A HA 1.125 nan 4.320 nan 0.000 0.298 124 A C -3.011 174.531 177.584 -0.069 0.000 1.059 124 A CA -1.306 50.739 52.037 0.014 0.000 0.698 124 A CB 3.589 22.637 19.000 0.080 0.000 1.289 124 A HN 0.654 8.679 8.150 -0.209 0.000 0.404 125 Y N -2.925 117.372 120.300 -0.005 0.000 2.624 125 Y HA 0.805 nan 4.550 nan 0.000 0.334 125 Y C -3.050 172.975 175.900 0.209 0.000 1.155 125 Y CA -2.041 56.120 58.100 0.103 0.000 1.046 125 Y CB 2.849 41.324 38.460 0.026 0.000 1.316 125 Y HN 0.539 8.865 8.280 0.076 0.000 0.457 126 I N 1.438 122.106 120.570 0.163 0.000 2.328 126 I HA 0.365 nan 4.170 nan 0.000 0.287 126 I C -2.006 174.131 176.117 0.033 0.000 1.012 126 I CA -3.318 57.969 61.300 -0.022 0.000 1.195 126 I CB 0.617 38.621 38.000 0.006 0.000 1.350 126 I HN -0.051 8.393 8.210 0.390 0.000 0.464 127 P HA -0.107 nan 4.420 nan 0.000 0.264 127 P C -1.955 175.403 177.300 0.096 0.000 1.183 127 P CA 0.204 63.372 63.100 0.114 0.000 0.763 127 P CB 0.408 32.123 31.700 0.025 0.000 0.807 128 K N 3.590 124.066 120.400 0.127 0.000 4.259 128 K HA 0.093 nan 4.320 nan 0.000 0.182 128 K C -0.066 176.572 176.600 0.063 0.000 1.151 128 K CA -0.070 56.263 56.287 0.076 0.000 1.809 128 K CB 1.153 33.697 32.500 0.072 0.000 2.506 128 K HN 0.226 8.584 8.250 0.180 0.000 0.516 129 D N -2.918 117.517 120.400 0.058 0.000 2.289 129 D HA 0.155 nan 4.640 nan 0.000 0.207 129 D C -0.207 176.125 176.300 0.053 0.000 0.966 129 D CA 1.964 55.991 54.000 0.045 0.000 0.868 129 D CB 1.275 42.095 40.800 0.034 0.000 0.943 129 D HN 0.165 8.570 8.370 0.058 0.000 0.514 130 S N -3.584 112.160 115.700 0.073 0.000 2.595 130 S HA 0.631 nan 4.470 nan 0.000 0.281 130 S C -1.654 173.025 174.600 0.130 0.000 1.117 130 S CA -1.136 57.110 58.200 0.078 0.000 0.873 130 S CB 3.214 66.446 63.200 0.053 0.000 1.108 130 S HN -0.511 7.851 8.310 0.086 0.000 0.477 131 V N 0.072 120.059 119.914 0.123 0.000 2.513 131 V HA 0.557 nan 4.120 nan 0.000 0.299 131 V C -1.420 174.747 176.094 0.122 0.000 1.035 131 V CA -1.210 61.203 62.300 0.188 0.000 0.889 131 V CB 2.072 33.980 31.823 0.142 0.000 0.988 131 V HN 0.754 8.996 8.190 0.087 0.000 0.440 132 I N 5.461 126.100 120.570 0.115 0.000 2.566 132 I HA 0.512 nan 4.170 nan 0.000 0.303 132 I C -0.417 175.726 176.117 0.044 0.000 0.983 132 I CA -1.962 59.346 61.300 0.013 0.000 1.235 132 I CB 3.265 41.188 38.000 -0.128 0.000 1.386 132 I HN -0.153 8.204 8.210 0.244 0.000 0.494 133 G N 4.916 113.726 108.800 0.017 0.000 2.343 133 G HA2 0.017 nan 3.960 nan 0.000 0.254 133 G HA3 0.017 nan 3.960 nan 0.000 0.254 133 G C 0.280 175.192 174.900 0.019 0.000 1.277 133 G CA -0.381 44.732 45.100 0.020 0.000 0.909 133 G HN -0.220 8.071 8.290 0.002 0.000 0.502 134 L N 3.576 124.822 121.223 0.039 0.000 2.021 134 L HA -0.600 nan 4.340 nan 0.000 0.215 134 L C 1.839 178.717 176.870 0.013 0.000 1.074 134 L CA 3.374 58.238 54.840 0.041 0.000 0.760 134 L CB -0.297 41.788 42.059 0.043 0.000 0.889 134 L HN 0.331 8.588 8.230 0.045 0.000 0.433 135 S N -2.634 113.067 115.700 0.001 0.000 2.374 135 S HA -0.380 nan 4.470 nan 0.000 0.227 135 S C 1.979 176.561 174.600 -0.030 0.000 1.037 135 S CA 2.732 60.924 58.200 -0.013 0.000 1.024 135 S CB -0.730 62.460 63.200 -0.017 0.000 0.861 135 S HN 0.046 8.359 8.310 0.004 0.000 0.456 136 K N 1.185 121.562 120.400 -0.038 0.000 2.160 136 K HA -0.268 nan 4.320 nan 0.000 0.206 136 K C 2.266 178.826 176.600 -0.066 0.000 1.047 136 K CA 2.148 58.395 56.287 -0.066 0.000 0.930 136 K CB -0.857 31.605 32.500 -0.063 0.000 0.720 136 K HN -0.505 7.634 8.250 -0.026 0.095 0.450 137 I N -0.617 119.928 120.570 -0.041 0.000 2.179 137 I HA -0.502 nan 4.170 nan 0.000 0.242 137 I C 1.337 177.448 176.117 -0.010 0.000 1.088 137 I CA 4.099 65.382 61.300 -0.028 0.000 1.357 137 I CB -0.694 37.303 38.000 -0.007 0.000 1.051 137 I HN -0.310 7.763 8.210 -0.029 0.120 0.409 138 N N -0.339 118.355 118.700 -0.010 0.000 2.104 138 N HA -0.363 nan 4.740 nan 0.000 0.190 138 N C 2.422 177.924 175.510 -0.013 0.000 1.024 138 N CA 3.728 56.775 53.050 -0.006 0.000 0.853 138 N CB -0.500 37.981 38.487 -0.010 0.000 1.008 138 N HN -0.661 7.713 8.380 -0.011 0.000 0.424 139 R N -0.375 120.099 120.500 -0.044 0.000 2.073 139 R HA -0.298 nan 4.340 nan 0.000 0.234 139 R C 2.406 178.660 176.300 -0.077 0.000 1.134 139 R CA 3.420 59.474 56.100 -0.075 0.000 0.952 139 R CB -0.197 30.027 30.300 -0.127 0.000 0.850 139 R HN -0.014 8.227 8.270 -0.048 0.000 0.433 140 I N -0.284 120.237 120.570 -0.082 0.000 2.226 140 I HA -0.474 nan 4.170 nan 0.000 0.245 140 I C 1.884 178.142 176.117 0.235 0.000 1.100 140 I CA 4.209 65.512 61.300 0.004 0.000 1.374 140 I CB -0.327 37.705 38.000 0.053 0.000 1.057 140 I HN -0.006 8.151 8.210 -0.089 0.000 0.413 141 V N -0.156 119.846 119.914 0.147 0.000 2.295 141 V HA -0.566 nan 4.120 nan 0.000 0.246 141 V C 1.951 178.130 176.094 0.142 0.000 1.049 141 V CA 4.506 66.900 62.300 0.156 0.000 1.024 141 V CB -0.972 30.895 31.823 0.074 0.000 0.648 141 V HN -0.163 8.072 8.190 0.076 0.000 0.447 142 Q N -0.106 119.737 119.800 0.073 0.000 2.061 142 Q HA -0.420 nan 4.340 nan 0.000 0.204 142 Q C 1.882 177.897 176.000 0.025 0.000 0.984 142 Q CA 3.335 59.156 55.803 0.029 0.000 0.846 142 Q CB -0.021 28.716 28.738 -0.001 0.000 0.902 142 Q HN -0.316 7.984 8.270 0.050 0.000 0.421 143 F N 1.182 121.045 119.950 -0.145 0.000 2.027 143 F HA -0.458 nan 4.527 nan 0.000 0.297 143 F C 2.023 177.654 175.800 -0.281 0.000 1.129 143 F CA 3.652 61.478 58.000 -0.290 0.000 1.195 143 F CB -0.025 38.671 39.000 -0.507 0.000 0.960 143 F HN 0.020 8.395 8.300 0.124 0.000 0.485 144 F N -3.920 116.006 119.950 -0.039 0.000 2.365 144 F HA -0.324 nan 4.527 nan 0.000 0.300 144 F C 0.765 176.482 175.800 -0.138 0.000 1.090 144 F CA 2.712 60.629 58.000 -0.138 0.000 1.408 144 F CB -0.484 38.550 39.000 0.057 0.000 1.060 144 F HN -0.619 7.857 8.300 0.294 0.000 0.534 145 A N -2.892 119.960 122.820 0.053 0.000 1.929 145 A HA -0.145 nan 4.320 nan 0.000 0.216 145 A C 1.406 178.944 177.584 -0.077 0.000 1.176 145 A CA 1.615 53.652 52.037 -0.001 0.000 0.628 145 A CB 0.071 19.070 19.000 -0.002 0.000 0.816 145 A HN -0.441 7.633 8.150 0.084 0.127 0.444 146 Q N -1.589 118.123 119.800 -0.147 0.000 3.223 146 Q HA -0.087 nan 4.340 nan 0.000 0.299 146 Q C -1.319 174.591 176.000 -0.150 0.000 1.385 146 Q CA -0.571 55.125 55.803 -0.179 0.000 0.942 146 Q CB -2.215 26.398 28.738 -0.209 0.000 1.748 146 Q HN -0.197 7.872 8.270 -0.163 0.103 0.523 147 R N -0.887 119.583 120.500 -0.051 0.000 2.692 147 R HA 0.288 nan 4.340 nan 0.000 0.269 147 R C -3.191 173.127 176.300 0.031 0.000 1.030 147 R CA -2.670 53.437 56.100 0.012 0.000 0.882 147 R CB 2.510 32.755 30.300 -0.092 0.000 1.250 147 R HN -0.101 8.077 8.270 -0.052 0.061 0.465 148 P HA -0.061 nan 4.420 nan 0.000 0.276 148 P C -1.636 175.629 177.300 -0.058 0.000 1.264 148 P CA 0.079 63.076 63.100 -0.171 0.000 0.769 148 P CB 0.311 31.804 31.700 -0.345 0.000 0.840 149 Q N 4.184 123.967 119.800 -0.030 0.000 2.486 149 Q HA 0.429 nan 4.340 nan 0.000 0.274 149 Q C -1.607 174.382 176.000 -0.017 0.000 1.076 149 Q CA -2.021 53.778 55.803 -0.008 0.000 0.872 149 Q CB 4.687 33.426 28.738 0.002 0.000 1.383 149 Q HN 0.846 9.095 8.270 -0.035 0.000 0.478 150 V N 0.933 120.843 119.914 -0.006 0.000 2.567 150 V HA 0.199 nan 4.120 nan 0.000 0.298 150 V C 0.207 176.320 176.094 0.032 0.000 1.047 150 V CA -0.818 61.469 62.300 -0.022 0.000 0.880 150 V CB 2.444 34.245 31.823 -0.037 0.000 1.009 150 V HN 0.215 8.411 8.190 0.010 0.000 0.429 151 Q N 7.795 127.649 119.800 0.090 0.000 2.197 151 Q HA -0.429 nan 4.340 nan 0.000 0.211 151 Q C 1.276 177.307 176.000 0.051 0.000 0.993 151 Q CA 3.750 59.608 55.803 0.092 0.000 0.883 151 Q CB 0.154 29.001 28.738 0.182 0.000 0.916 151 Q HN 0.675 9.039 8.270 0.156 0.000 0.418 152 E N -2.292 117.931 120.200 0.038 0.000 2.118 152 E HA -0.304 nan 4.350 nan 0.000 0.195 152 E C 2.488 179.098 176.600 0.016 0.000 0.992 152 E CA 3.378 59.792 56.400 0.025 0.000 0.804 152 E CB -0.824 28.888 29.700 0.021 0.000 0.741 152 E HN 0.459 8.819 8.360 0.037 0.022 0.458 153 R N -0.717 119.793 120.500 0.017 0.000 2.062 153 R HA -0.171 nan 4.340 nan 0.000 0.226 153 R C 2.041 178.340 176.300 -0.002 0.000 1.125 153 R CA 2.677 58.783 56.100 0.011 0.000 0.966 153 R CB 0.095 30.410 30.300 0.024 0.000 0.861 153 R HN -0.304 7.864 8.270 0.021 0.115 0.433 154 L N -0.984 120.246 121.223 0.012 0.000 1.997 154 L HA -0.449 nan 4.340 nan 0.000 0.216 154 L C 1.673 178.528 176.870 -0.026 0.000 1.074 154 L CA 3.672 58.518 54.840 0.011 0.000 0.763 154 L CB -0.513 41.564 42.059 0.030 0.000 0.890 154 L HN 0.009 8.252 8.230 0.022 0.000 0.434 155 T N 0.612 115.159 114.554 -0.012 0.000 2.684 155 T HA -0.390 nan 4.350 nan 0.000 0.267 155 T C 2.439 177.104 174.700 -0.059 0.000 1.036 155 T CA 4.843 66.930 62.100 -0.022 0.000 1.148 155 T CB -0.688 68.183 68.868 0.005 0.000 0.863 155 T HN -0.131 8.113 8.240 0.007 0.000 0.436 156 Q N 0.806 120.574 119.800 -0.054 0.000 2.084 156 Q HA -0.335 nan 4.340 nan 0.000 0.202 156 Q C 2.327 178.250 176.000 -0.128 0.000 0.978 156 Q CA 3.246 59.008 55.803 -0.068 0.000 0.844 156 Q CB -0.850 27.863 28.738 -0.041 0.000 0.898 156 Q HN -0.550 7.700 8.270 -0.033 0.000 0.426 157 Q N -0.191 119.500 119.800 -0.181 0.000 2.050 157 Q HA -0.314 nan 4.340 nan 0.000 0.202 157 Q C 2.626 178.276 176.000 -0.583 0.000 0.980 157 Q CA 3.278 58.853 55.803 -0.379 0.000 0.840 157 Q CB -0.006 28.474 28.738 -0.431 0.000 0.898 157 Q HN 0.088 8.282 8.270 -0.127 0.000 0.424 158 I N -0.419 119.882 120.570 -0.448 0.000 2.208 158 I HA -0.522 nan 4.170 nan 0.000 0.245 158 I C 1.855 177.863 176.117 -0.182 0.000 1.097 158 I CA 3.667 64.787 61.300 -0.301 0.000 1.363 158 I CB -0.366 37.574 38.000 -0.101 0.000 1.051 158 I HN -0.280 7.742 8.210 -0.313 0.000 0.413 159 L N -0.031 121.103 121.223 -0.148 0.000 1.971 159 L HA -0.420 nan 4.340 nan 0.000 0.215 159 L C 1.637 178.449 176.870 -0.096 0.000 1.072 159 L CA 3.780 58.553 54.840 -0.112 0.000 0.758 159 L CB -0.325 41.676 42.059 -0.098 0.000 0.889 159 L HN -0.416 7.726 8.230 -0.145 0.000 0.433 160 I N -1.943 118.565 120.570 -0.104 0.000 2.163 160 I HA -0.679 nan 4.170 nan 0.000 0.243 160 I C 1.644 177.738 176.117 -0.039 0.000 1.085 160 I CA 4.267 65.526 61.300 -0.068 0.000 1.347 160 I CB -0.652 37.308 38.000 -0.066 0.000 1.044 160 I HN -0.363 7.772 8.210 -0.127 0.000 0.408 161 A N -0.031 122.754 122.820 -0.057 0.000 1.892 161 A HA -0.352 nan 4.320 nan 0.000 0.218 161 A C 2.020 179.656 177.584 0.087 0.000 1.188 161 A CA 3.397 55.491 52.037 0.094 0.000 0.631 161 A CB -0.934 18.195 19.000 0.214 0.000 0.822 161 A HN 0.024 8.069 8.150 -0.174 0.000 0.447 162 L N -2.438 118.795 121.223 0.016 0.000 2.027 162 L HA -0.521 nan 4.340 nan 0.000 0.206 162 L C 2.402 179.249 176.870 -0.039 0.000 1.074 162 L CA 3.153 57.975 54.840 -0.029 0.000 0.745 162 L CB -0.394 41.616 42.059 -0.081 0.000 0.898 162 L HN -0.060 8.157 8.230 -0.022 0.000 0.433 163 Q N -1.489 118.294 119.800 -0.029 0.000 2.077 163 Q HA -0.459 nan 4.340 nan 0.000 0.206 163 Q C 2.818 178.817 176.000 -0.002 0.000 0.989 163 Q CA 3.701 59.497 55.803 -0.011 0.000 0.853 163 Q CB -0.200 28.532 28.738 -0.009 0.000 0.907 163 Q HN 0.218 8.466 8.270 -0.036 0.000 0.418 164 T N 2.269 116.825 114.554 0.004 0.000 2.622 164 T HA -0.229 nan 4.350 nan 0.000 0.266 164 T C 2.250 176.958 174.700 0.013 0.000 1.047 164 T CA 4.320 66.425 62.100 0.008 0.000 1.159 164 T CB -0.452 68.424 68.868 0.014 0.000 0.863 164 T HN -0.058 8.184 8.240 0.004 0.000 0.422 165 L N -0.878 120.361 121.223 0.027 0.000 2.046 165 L HA -0.303 nan 4.340 nan 0.000 0.208 165 L C 1.960 178.827 176.870 -0.005 0.000 1.077 165 L CA 2.775 57.631 54.840 0.026 0.000 0.747 165 L CB -0.025 42.070 42.059 0.060 0.000 0.896 165 L HN -0.213 8.043 8.230 0.043 0.000 0.432 166 L N -5.851 115.352 121.223 -0.033 0.000 2.418 166 L HA -0.034 nan 4.340 nan 0.000 0.218 166 L C 0.936 177.815 176.870 0.014 0.000 1.125 166 L CA 0.342 55.160 54.840 -0.037 0.000 0.835 166 L CB 0.321 42.317 42.059 -0.104 0.000 0.953 166 L HN 0.064 8.270 8.230 -0.040 0.000 0.454 167 G N -1.225 107.583 108.800 0.014 0.000 2.246 167 G HA2 -0.439 nan 3.960 nan 0.000 0.273 167 G HA3 -0.439 nan 3.960 nan 0.000 0.273 167 G C -1.384 173.538 174.900 0.036 0.000 1.055 167 G CA 0.750 45.864 45.100 0.022 0.000 0.851 167 G HN -0.253 8.011 8.290 0.006 0.030 0.500 168 T N -1.488 113.093 114.554 0.045 0.000 2.993 168 T HA 0.214 nan 4.350 nan 0.000 0.312 168 T C -2.135 172.602 174.700 0.062 0.000 1.115 168 T CA -1.059 61.081 62.100 0.066 0.000 1.027 168 T CB 2.850 71.788 68.868 0.117 0.000 1.116 168 T HN -0.728 7.532 8.240 0.033 0.000 0.464 169 N N 0.162 118.896 118.700 0.058 0.000 2.463 169 N HA -0.071 nan 4.740 nan 0.000 0.181 169 N C -0.182 175.388 175.510 0.100 0.000 1.078 169 N CA 0.495 53.577 53.050 0.054 0.000 0.902 169 N CB 0.309 38.818 38.487 0.036 0.000 0.970 169 N HN 0.349 8.759 8.380 0.051 0.000 0.451 170 N N 0.670 119.457 118.700 0.145 0.000 2.744 170 N HA -0.047 nan 4.740 nan 0.000 0.290 170 N C -2.134 173.612 175.510 0.392 0.000 1.206 170 N CA 0.508 53.727 53.050 0.282 0.000 1.119 170 N CB -1.160 37.435 38.487 0.181 0.000 1.449 170 N HN -0.126 8.273 8.380 0.116 0.050 0.514 171 V N 0.655 120.683 119.914 0.191 0.000 2.925 171 V HA 0.785 nan 4.120 nan 0.000 0.311 171 V C -2.459 173.337 176.094 -0.497 0.000 1.104 171 V CA -1.195 61.038 62.300 -0.112 0.000 0.954 171 V CB 4.467 36.255 31.823 -0.059 0.000 1.022 171 V HN 0.042 8.299 8.190 0.169 0.034 0.427 172 A N 4.368 126.645 122.820 -0.904 0.000 2.422 172 A HA 0.972 nan 4.320 nan 0.000 0.302 172 A C -2.671 174.522 177.584 -0.652 0.000 1.041 172 A CA -1.326 50.061 52.037 -1.084 0.000 0.708 172 A CB 3.382 20.969 19.000 -2.355 0.000 1.257 172 A HN 0.830 8.497 8.150 -0.805 0.000 0.414 173 V N 1.883 121.613 119.914 -0.307 0.000 2.686 173 V HA 0.700 nan 4.120 nan 0.000 0.306 173 V C -2.134 174.022 176.094 0.103 0.000 1.065 173 V CA -0.794 61.478 62.300 -0.047 0.000 0.894 173 V CB 3.218 35.007 31.823 -0.057 0.000 1.004 173 V HN 0.731 8.752 8.190 -0.281 0.000 0.424 174 S N 4.567 120.389 115.700 0.203 0.000 2.557 174 S HA 0.965 nan 4.470 nan 0.000 0.291 174 S C -1.925 172.730 174.600 0.091 0.000 1.116 174 S CA -2.050 56.250 58.200 0.167 0.000 0.992 174 S CB 1.923 65.234 63.200 0.184 0.000 1.028 174 S HN 0.604 9.046 8.310 0.219 0.000 0.484 175 I N 6.039 126.649 120.570 0.066 0.000 2.498 175 I HA 0.569 nan 4.170 nan 0.000 0.290 175 I C -2.695 173.451 176.117 0.049 0.000 1.032 175 I CA -0.755 60.574 61.300 0.049 0.000 1.073 175 I CB 3.743 41.768 38.000 0.043 0.000 1.251 175 I HN 0.969 9.221 8.210 0.070 0.000 0.426 176 D N 6.735 127.158 120.400 0.039 0.000 2.492 176 D HA 0.739 nan 4.640 nan 0.000 0.248 176 D C -2.577 173.744 176.300 0.036 0.000 1.101 176 D CA -1.504 52.522 54.000 0.042 0.000 0.840 176 D CB 3.540 44.360 40.800 0.035 0.000 1.209 176 D HN 0.400 8.789 8.370 0.031 0.000 0.524 177 A N 3.599 126.449 122.820 0.050 0.000 2.594 177 A HA 0.878 nan 4.320 nan 0.000 0.291 177 A C -2.741 174.869 177.584 0.043 0.000 1.105 177 A CA -0.971 51.074 52.037 0.014 0.000 0.694 177 A CB 4.229 23.195 19.000 -0.058 0.000 1.291 177 A HN 0.806 9.003 8.150 0.078 0.000 0.410 178 V N -0.095 119.802 119.914 -0.029 0.000 2.398 178 V HA 0.367 nan 4.120 nan 0.000 0.286 178 V C -1.192 174.818 176.094 -0.139 0.000 1.026 178 V CA -0.977 61.285 62.300 -0.063 0.000 0.868 178 V CB 1.853 33.579 31.823 -0.162 0.000 0.982 178 V HN 0.486 8.538 8.190 -0.051 0.108 0.443 179 H N 6.732 125.710 119.070 -0.152 0.000 2.597 179 H HA 0.402 nan 4.556 nan 0.000 0.303 179 H C 0.767 175.999 175.328 -0.161 0.000 1.057 179 H CA -0.915 55.086 56.048 -0.078 0.000 1.261 179 H CB 0.929 30.678 29.762 -0.021 0.000 1.397 179 H HN 0.431 8.801 8.280 0.150 0.000 0.461 180 Y N 4.347 124.694 120.300 0.078 0.000 2.497 180 Y HA -0.273 nan 4.550 nan 0.000 0.292 180 Y C 1.770 177.703 175.900 0.055 0.000 1.137 180 Y CA 4.064 62.196 58.100 0.053 0.000 1.285 180 Y CB -0.510 37.966 38.460 0.027 0.000 0.991 180 Y HN 0.555 9.004 8.280 0.282 0.000 0.556 181 c N -0.071 118.642 118.600 0.190 0.000 2.411 181 c HA -0.373 nan 4.570 nan 0.000 0.279 181 c C 1.392 175.502 174.090 0.033 0.000 1.288 181 c CA 4.735 61.138 56.329 0.123 0.000 1.764 181 c CB -1.829 40.830 42.510 0.249 0.000 1.974 181 c HN 0.438 8.763 8.230 0.235 0.046 0.498 182 V N -1.199 118.742 119.914 0.047 0.000 2.795 182 V HA -0.176 nan 4.120 nan 0.000 0.243 182 V C 1.572 177.651 176.094 -0.025 0.000 1.069 182 V CA 3.694 65.993 62.300 -0.000 0.000 1.089 182 V CB -0.172 31.645 31.823 -0.011 0.000 0.756 182 V HN 0.110 8.191 8.190 0.080 0.157 0.471 183 K N 0.171 120.534 120.400 -0.061 0.000 2.044 183 K HA -0.168 nan 4.320 nan 0.000 0.204 183 K C 1.497 178.112 176.600 0.025 0.000 1.045 183 K CA 3.002 59.244 56.287 -0.074 0.000 0.951 183 K CB 0.285 32.629 32.500 -0.259 0.000 0.738 183 K HN -0.084 8.050 8.250 -0.084 0.066 0.443 184 A N -2.662 120.228 122.820 0.118 0.000 2.168 184 A HA -0.053 nan 4.320 nan 0.000 0.215 184 A C -0.597 177.028 177.584 0.068 0.000 1.152 184 A CA 1.329 53.457 52.037 0.153 0.000 0.716 184 A CB 0.598 19.747 19.000 0.249 0.000 0.794 184 A HN -0.127 7.987 8.150 0.139 0.119 0.465 185 R N -5.365 115.151 120.500 0.027 0.000 2.829 185 R HA 0.084 nan 4.340 nan 0.000 0.267 185 R C -0.781 175.499 176.300 -0.033 0.000 1.051 185 R CA -0.534 55.560 56.100 -0.010 0.000 0.927 185 R CB 1.971 32.252 30.300 -0.032 0.000 1.292 185 R HN -0.856 7.385 8.270 0.023 0.042 0.445 186 G N 1.392 110.168 108.800 -0.041 0.000 2.565 186 G HA2 -0.359 nan 3.960 nan 0.000 0.295 186 G HA3 -0.359 nan 3.960 nan 0.000 0.295 186 G C 0.320 175.214 174.900 -0.011 0.000 1.165 186 G CA 1.056 46.138 45.100 -0.031 0.000 0.977 186 G HN 0.235 8.503 8.290 -0.037 0.000 0.546 187 I N 4.220 124.785 120.570 -0.007 0.000 3.001 187 I HA -0.194 nan 4.170 nan 0.000 0.268 187 I C -0.607 175.507 176.117 -0.005 0.000 1.267 187 I CA -0.217 61.081 61.300 -0.003 0.000 1.472 187 I CB -0.015 37.983 38.000 -0.002 0.000 1.089 187 I HN 0.063 8.267 8.210 -0.009 0.000 0.468 188 R N -1.618 118.878 120.500 -0.007 0.000 3.188 188 R HA -0.340 nan 4.340 nan 0.000 0.247 188 R C -1.236 175.058 176.300 -0.010 0.000 0.918 188 R CA 0.558 56.656 56.100 -0.004 0.000 0.629 188 R CB -2.618 27.685 30.300 0.005 0.000 1.087 188 R HN -0.506 7.716 8.270 -0.010 0.042 0.462 189 D N 0.002 120.390 120.400 -0.020 0.000 2.365 189 D HA 0.056 nan 4.640 nan 0.000 0.237 189 D C -0.528 175.751 176.300 -0.036 0.000 1.190 189 D CA -0.289 53.697 54.000 -0.023 0.000 0.867 189 D CB 0.564 41.349 40.800 -0.025 0.000 1.050 189 D HN -0.560 7.796 8.370 -0.022 0.000 0.491 190 A N 4.386 127.190 122.820 -0.026 0.000 2.209 190 A HA 0.043 nan 4.320 nan 0.000 0.212 190 A C 0.714 178.277 177.584 -0.036 0.000 1.158 190 A CA 1.591 53.610 52.037 -0.030 0.000 0.742 190 A CB 0.636 19.630 19.000 -0.009 0.000 0.790 190 A HN 0.302 8.442 8.150 -0.017 0.000 0.472 191 T N -7.251 107.284 114.554 -0.032 0.000 2.955 191 T HA 0.207 nan 4.350 nan 0.000 0.251 191 T C 0.602 175.286 174.700 -0.027 0.000 1.002 191 T CA -0.456 61.627 62.100 -0.027 0.000 0.970 191 T CB 0.774 69.632 68.868 -0.018 0.000 1.091 191 T HN -0.442 8.007 8.240 -0.029 -0.225 0.495 192 S N 4.226 119.908 115.700 -0.030 0.000 2.579 192 S HA -0.046 nan 4.470 nan 0.000 0.275 192 S C -0.635 173.954 174.600 -0.018 0.000 1.345 192 S CA 0.392 58.578 58.200 -0.022 0.000 1.031 192 S CB 0.804 63.990 63.200 -0.024 0.000 0.892 192 S HN -0.514 8.036 8.310 -0.033 -0.259 0.529 193 A N 1.373 124.194 122.820 0.001 0.000 2.549 193 A HA 0.422 nan 4.320 nan 0.000 0.297 193 A C -1.315 176.290 177.584 0.035 0.000 1.061 193 A CA -0.212 51.841 52.037 0.026 0.000 0.690 193 A CB 2.468 21.482 19.000 0.023 0.000 1.287 193 A HN 0.064 8.214 8.150 -0.000 0.000 0.402 194 T N 3.784 118.381 114.554 0.073 0.000 2.824 194 T HA 0.330 nan 4.350 nan 0.000 0.280 194 T C -0.996 173.747 174.700 0.071 0.000 0.995 194 T CA -0.427 61.706 62.100 0.055 0.000 1.009 194 T CB 1.772 70.661 68.868 0.035 0.000 0.955 194 T HN 0.482 8.797 8.240 0.125 0.000 0.452 195 T N 6.386 120.970 114.554 0.049 0.000 2.812 195 T HA 0.680 nan 4.350 nan 0.000 0.282 195 T C -1.091 173.639 174.700 0.050 0.000 0.990 195 T CA -0.491 61.639 62.100 0.050 0.000 0.960 195 T CB 1.570 70.461 68.868 0.039 0.000 0.948 195 T HN 0.283 8.544 8.240 0.035 0.000 0.438 196 T N 1.734 116.322 114.554 0.057 0.000 2.893 196 T HA 0.566 nan 4.350 nan 0.000 0.293 196 T C -2.042 172.697 174.700 0.065 0.000 1.027 196 T CA -1.424 60.708 62.100 0.054 0.000 0.988 196 T CB 2.268 71.166 68.868 0.050 0.000 1.043 196 T HN 0.673 8.950 8.240 0.061 0.000 0.461 197 T N -2.595 112.000 114.554 0.069 0.000 2.909 197 T HA 0.794 nan 4.350 nan 0.000 0.299 197 T C -1.577 173.155 174.700 0.054 0.000 1.073 197 T CA -2.271 59.883 62.100 0.091 0.000 0.999 197 T CB 2.280 71.238 68.868 0.150 0.000 1.098 197 T HN -0.066 8.210 8.240 0.060 0.000 0.477 198 S N 1.433 117.147 115.700 0.023 0.000 2.594 198 S HA 0.369 nan 4.470 nan 0.000 0.296 198 S C -1.882 172.682 174.600 -0.060 0.000 1.124 198 S CA -0.997 57.196 58.200 -0.012 0.000 1.011 198 S CB 1.983 65.166 63.200 -0.029 0.000 1.016 198 S HN 1.005 9.329 8.310 0.024 0.000 0.485 199 L N 3.319 124.520 121.223 -0.037 0.000 2.362 199 L HA 0.774 nan 4.340 nan 0.000 0.275 199 L C -1.080 175.786 176.870 -0.006 0.000 0.998 199 L CA -0.939 53.869 54.840 -0.054 0.000 0.820 199 L CB 2.191 44.267 42.059 0.029 0.000 1.270 199 L HN 0.421 8.647 8.230 -0.006 0.000 0.415 200 G N -0.155 108.650 108.800 0.008 0.000 2.473 200 G HA2 0.461 nan 3.960 nan 0.000 0.321 200 G HA3 0.461 nan 3.960 nan 0.000 0.321 200 G C -1.129 173.852 174.900 0.134 0.000 1.200 200 G CA -1.616 43.514 45.100 0.049 0.000 0.963 200 G HN 0.422 8.688 8.290 -0.041 0.000 0.483 201 G N 1.303 110.150 108.800 0.079 0.000 2.634 201 G HA2 -0.475 nan 3.960 nan 0.000 0.309 201 G HA3 -0.475 nan 3.960 nan 0.000 0.309 201 G C 1.248 176.160 174.900 0.019 0.000 1.265 201 G CA 1.005 46.138 45.100 0.056 0.000 0.998 201 G HN -0.090 8.230 8.290 0.050 0.000 0.551 202 L N 2.246 123.431 121.223 -0.063 0.000 2.187 202 L HA -0.411 nan 4.340 nan 0.000 0.213 202 L C 2.562 179.306 176.870 -0.210 0.000 1.100 202 L CA 2.719 57.451 54.840 -0.180 0.000 0.765 202 L CB -0.146 41.727 42.059 -0.309 0.000 0.904 202 L HN 0.241 8.856 8.230 -0.056 -0.419 0.437 203 F N -3.135 116.776 119.950 -0.065 0.000 2.494 203 F HA -0.370 nan 4.527 nan 0.000 0.298 203 F C 1.397 177.161 175.800 -0.061 0.000 1.106 203 F CA 3.379 61.330 58.000 -0.082 0.000 1.452 203 F CB -0.739 38.154 39.000 -0.179 0.000 1.085 203 F HN -0.479 7.821 8.300 0.049 0.029 0.569 204 K N -1.437 119.018 120.400 0.091 0.000 2.344 204 K HA -0.004 nan 4.320 nan 0.000 0.200 204 K C 1.621 178.220 176.600 -0.001 0.000 1.132 204 K CA 1.639 57.953 56.287 0.045 0.000 0.935 204 K CB 0.772 33.297 32.500 0.041 0.000 1.089 204 K HN -0.287 7.833 8.250 0.070 0.172 0.496 205 S N 0.188 115.877 115.700 -0.017 0.000 2.329 205 S HA -0.129 nan 4.470 nan 0.000 0.215 205 S C 0.313 174.879 174.600 -0.056 0.000 1.031 205 S CA 2.780 60.960 58.200 -0.034 0.000 0.985 205 S CB 0.437 63.615 63.200 -0.036 0.000 0.917 205 S HN -0.246 8.057 8.310 -0.010 0.000 0.441 206 S N 2.744 118.395 115.700 -0.082 0.000 2.443 206 S HA -0.027 nan 4.470 nan 0.000 0.284 206 S C 0.422 174.953 174.600 -0.115 0.000 1.206 206 S CA -0.508 57.634 58.200 -0.096 0.000 1.074 206 S CB 0.141 63.268 63.200 -0.123 0.000 0.963 206 S HN -0.464 7.688 8.310 -0.094 0.102 0.501 207 Q N 9.322 129.050 119.800 -0.120 0.000 2.170 207 Q HA -0.378 nan 4.340 nan 0.000 0.203 207 Q C 1.432 177.313 176.000 -0.198 0.000 0.976 207 Q CA 3.466 59.138 55.803 -0.218 0.000 0.858 207 Q CB -0.172 28.474 28.738 -0.153 0.000 0.907 207 Q HN 0.790 9.007 8.270 -0.088 0.000 0.433 208 N N -0.799 117.854 118.700 -0.079 0.000 2.058 208 N HA -0.247 nan 4.740 nan 0.000 0.191 208 N C 1.998 177.499 175.510 -0.015 0.000 1.037 208 N CA 3.326 56.366 53.050 -0.016 0.000 0.848 208 N CB -0.218 38.256 38.487 -0.021 0.000 1.021 208 N HN -0.130 8.177 8.380 -0.074 0.028 0.422 209 T N 3.297 117.803 114.554 -0.080 0.000 2.777 209 T HA -0.269 nan 4.350 nan 0.000 0.266 209 T C 1.831 176.537 174.700 0.010 0.000 1.040 209 T CA 4.216 66.241 62.100 -0.125 0.000 1.141 209 T CB -0.449 68.213 68.868 -0.343 0.000 0.868 209 T HN -0.464 7.711 8.240 -0.109 0.000 0.444 210 R N 1.716 122.217 120.500 0.001 0.000 2.080 210 R HA -0.465 nan 4.340 nan 0.000 0.236 210 R C 1.916 178.352 176.300 0.228 0.000 1.137 210 R CA 3.822 59.995 56.100 0.123 0.000 0.943 210 R CB -0.061 30.196 30.300 -0.072 0.000 0.846 210 R HN 0.288 8.507 8.270 -0.086 0.000 0.431 211 H N -1.628 117.529 119.070 0.145 0.000 2.423 211 H HA -0.234 nan 4.556 nan 0.000 0.297 211 H C 2.746 178.142 175.328 0.114 0.000 1.075 211 H CA 2.655 58.770 56.048 0.112 0.000 1.342 211 H CB 0.023 29.823 29.762 0.063 0.000 1.395 211 H HN -0.008 8.225 8.280 -0.078 0.000 0.530 212 E N 0.275 120.622 120.200 0.244 0.000 2.077 212 E HA -0.412 nan 4.350 nan 0.000 0.193 212 E C 2.135 178.874 176.600 0.232 0.000 0.989 212 E CA 2.887 59.400 56.400 0.188 0.000 0.800 212 E CB -0.154 29.636 29.700 0.148 0.000 0.746 212 E HN -0.508 7.978 8.360 0.210 0.000 0.452 213 F N 0.976 121.050 119.950 0.206 0.000 2.060 213 F HA -0.333 nan 4.527 nan 0.000 0.295 213 F C 1.206 177.090 175.800 0.139 0.000 1.120 213 F CA 3.051 61.179 58.000 0.214 0.000 1.205 213 F CB 0.284 39.480 39.000 0.326 0.000 0.986 213 F HN -0.510 8.086 8.300 0.492 0.000 0.470 214 L N -2.941 118.304 121.223 0.038 0.000 2.081 214 L HA -0.455 nan 4.340 nan 0.000 0.212 214 L C 1.805 178.603 176.870 -0.121 0.000 1.080 214 L CA 2.732 57.516 54.840 -0.093 0.000 0.754 214 L CB -0.550 41.602 42.059 0.155 0.000 0.893 214 L HN -0.125 8.331 8.230 0.377 0.000 0.433 215 R N -2.269 118.211 120.500 -0.033 0.000 2.120 215 R HA -0.219 nan 4.340 nan 0.000 0.234 215 R C 0.798 177.049 176.300 -0.083 0.000 1.123 215 R CA 2.141 58.214 56.100 -0.045 0.000 0.975 215 R CB 0.260 30.558 30.300 -0.002 0.000 0.866 215 R HN 0.087 8.272 8.270 0.048 0.114 0.446 216 A N -1.715 121.042 122.820 -0.104 0.000 2.016 216 A HA -0.034 nan 4.320 nan 0.000 0.217 216 A C -0.191 177.328 177.584 -0.108 0.000 1.162 216 A CA 1.189 53.181 52.037 -0.076 0.000 0.662 216 A CB 0.698 19.676 19.000 -0.037 0.000 0.812 216 A HN -0.506 7.462 8.150 -0.105 0.119 0.450 217 V N -1.520 118.220 119.914 -0.289 0.000 2.720 217 V HA -0.270 nan 4.120 nan 0.000 0.307 217 V C 0.343 176.388 176.094 -0.082 0.000 1.071 217 V CA 1.124 63.265 62.300 -0.265 0.000 1.199 217 V CB -0.891 30.698 31.823 -0.391 0.000 0.900 217 V HN -0.525 7.300 8.190 -0.401 0.125 0.494 218 R N 5.760 126.259 120.500 -0.002 0.000 1.024 218 R HA -0.380 nan 4.340 nan 0.000 0.429 218 R C -1.914 174.481 176.300 0.160 0.000 1.365 218 R CA 0.447 56.580 56.100 0.055 0.000 1.302 218 R CB 0.087 30.385 30.300 -0.003 0.000 3.631 218 R HN 0.486 8.735 8.270 -0.035 0.000 0.508 219 H N 1.647 120.616 119.070 -0.169 0.000 3.766 219 H HA 0.310 nan 4.556 nan 0.000 0.346 219 H C -1.411 173.752 175.328 -0.275 0.000 1.689 219 H CA -1.380 54.499 56.048 -0.282 0.000 1.205 219 H CB 3.436 33.110 29.762 -0.148 0.000 1.575 219 H HN 0.334 8.679 8.280 0.109 0.000 0.704 220 H N -0.188 118.953 119.070 0.119 0.000 2.637 220 H HA 0.197 nan 4.556 nan 0.000 0.363 220 H C -0.878 174.483 175.328 0.055 0.000 1.131 220 H CA -0.795 55.285 56.048 0.054 0.000 1.183 220 H CB 2.329 32.101 29.762 0.017 0.000 1.637 220 H HN 0.083 8.413 8.280 0.085 0.000 0.531 221 N N 0.000 118.803 118.700 0.171 0.000 1.763 221 N HA 0.000 nan 4.740 nan 0.000 0.220 221 N CA 0.000 53.108 53.050 0.096 0.000 0.885 221 N CB 0.000 38.535 38.487 0.080 0.000 1.341 221 N HN 0.000 8.485 8.380 0.176 0.000 0.667