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 1n3t_1_C DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC EHHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY SVKARGIRDA 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 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.106 63.100 0.011 0.000 0.800 1 P CB 0.000 31.708 31.700 0.013 0.000 0.726 2 S N 1.360 117.066 115.700 0.010 0.000 3.037 2 S HA 0.535 5.005 4.470 -0.000 0.000 0.173 2 S C 0.594 175.202 174.600 0.012 0.000 0.681 2 S CA 0.108 58.313 58.200 0.009 0.000 0.807 2 S CB 0.043 63.245 63.200 0.003 0.000 0.789 2 S HN 0.434 nan 8.310 nan 0.000 0.637 3 L N -0.019 121.207 121.223 0.005 0.000 3.000 3 L HA 0.584 4.924 4.340 -0.000 0.000 0.237 3 L C -0.440 176.430 176.870 -0.000 0.000 1.943 3 L CA -0.531 54.313 54.840 0.007 0.000 2.046 3 L CB 1.168 43.221 42.059 -0.010 0.000 2.173 3 L HN 0.521 nan 8.230 nan 0.000 0.565 4 S N -1.690 114.000 115.700 -0.016 0.000 2.634 4 S HA 0.409 4.879 4.470 -0.000 0.000 0.296 4 S C 0.114 174.685 174.600 -0.048 0.000 1.104 4 S CA -0.758 57.429 58.200 -0.021 0.000 0.920 4 S CB 2.342 65.537 63.200 -0.007 0.000 1.111 4 S HN 0.473 nan 8.310 nan 0.000 0.493 5 K N 0.639 121.017 120.400 -0.037 0.000 2.025 5 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 5 K C 1.735 178.292 176.600 -0.072 0.000 1.049 5 K CA 1.871 58.132 56.287 -0.043 0.000 0.933 5 K CB -0.285 32.201 32.500 -0.023 0.000 0.714 5 K HN 0.644 nan 8.250 nan 0.000 0.438 6 E N 0.914 121.064 120.200 -0.083 0.000 2.015 6 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 6 E C 1.984 178.397 176.600 -0.312 0.000 0.991 6 E CA 1.269 57.589 56.400 -0.133 0.000 0.802 6 E CB -0.390 29.276 29.700 -0.057 0.000 0.759 6 E HN 0.300 nan 8.360 nan 0.000 0.447 7 A N 1.429 123.958 122.820 -0.485 0.000 1.944 7 A HA -0.348 3.972 4.320 -0.000 0.000 0.222 7 A C 2.369 179.773 177.584 -0.299 0.000 1.237 7 A CA 2.845 54.511 52.037 -0.619 0.000 0.668 7 A CB -1.322 17.515 19.000 -0.271 0.000 0.830 7 A HN 0.325 nan 8.150 nan 0.000 0.471 8 A N -0.669 122.039 122.820 -0.186 0.000 1.828 8 A HA -0.052 4.268 4.320 -0.000 0.000 0.215 8 A C 2.171 179.698 177.584 -0.096 0.000 1.203 8 A CA 1.607 53.575 52.037 -0.116 0.000 0.614 8 A CB -0.896 18.057 19.000 -0.078 0.000 0.844 8 A HN 0.539 nan 8.150 nan 0.000 0.445 9 L N -0.453 120.716 121.223 -0.090 0.000 2.064 9 L HA -0.276 4.064 4.340 -0.000 0.000 0.216 9 L C 2.555 179.397 176.870 -0.046 0.000 1.077 9 L CA 1.656 56.458 54.840 -0.063 0.000 0.766 9 L CB -0.708 41.322 42.059 -0.049 0.000 0.890 9 L HN 0.291 nan 8.230 nan 0.000 0.435 10 V N -1.089 118.789 119.914 -0.060 0.000 2.307 10 V HA -0.311 3.809 4.120 -0.000 0.000 0.245 10 V C 2.426 178.598 176.094 0.130 0.000 1.045 10 V CA 2.070 64.399 62.300 0.049 0.000 1.024 10 V CB -0.670 31.160 31.823 0.012 0.000 0.651 10 V HN 0.519 nan 8.190 nan 0.000 0.449 11 H N 1.234 120.243 119.070 -0.101 0.000 2.253 11 H HA -0.204 4.352 4.556 -0.000 0.000 0.296 11 H C 2.258 177.519 175.328 -0.111 0.000 1.067 11 H CA 2.507 58.414 56.048 -0.235 0.000 1.245 11 H CB -0.438 28.915 29.762 -0.681 0.000 1.364 11 H HN 0.550 nan 8.280 nan 0.000 0.494 12 E N 0.249 120.254 120.200 -0.324 0.000 2.086 12 E HA -0.283 4.067 4.350 -0.000 0.000 0.200 12 E C 2.442 178.930 176.600 -0.187 0.000 1.012 12 E CA 1.253 57.461 56.400 -0.320 0.000 0.812 12 E CB -0.422 29.174 29.700 -0.173 0.000 0.743 12 E HN 0.606 nan 8.360 nan 0.000 0.453 13 A N 1.213 123.977 122.820 -0.094 0.000 1.917 13 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 13 A C 2.246 179.807 177.584 -0.039 0.000 1.182 13 A CA 1.512 53.522 52.037 -0.045 0.000 0.633 13 A CB -0.709 18.289 19.000 -0.003 0.000 0.819 13 A HN 0.176 nan 8.150 nan 0.000 0.448 14 L N -0.850 120.360 121.223 -0.021 0.000 2.131 14 L HA -0.094 4.246 4.340 -0.000 0.000 0.206 14 L C 2.436 179.279 176.870 -0.045 0.000 1.087 14 L CA 0.677 55.517 54.840 0.001 0.000 0.767 14 L CB -0.412 41.708 42.059 0.102 0.000 0.917 14 L HN 0.239 nan 8.230 nan 0.000 0.441 15 V N 0.158 119.989 119.914 -0.138 0.000 2.427 15 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 15 V C 2.767 178.802 176.094 -0.098 0.000 1.051 15 V CA 1.650 63.859 62.300 -0.151 0.000 1.048 15 V CB -0.892 30.750 31.823 -0.301 0.000 0.666 15 V HN 0.451 nan 8.190 nan 0.000 0.456 16 A N 0.160 122.922 122.820 -0.096 0.000 1.865 16 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 16 A C 2.377 179.935 177.584 -0.044 0.000 1.191 16 A CA 2.095 54.093 52.037 -0.065 0.000 0.623 16 A CB -0.539 18.425 19.000 -0.059 0.000 0.826 16 A HN 0.449 nan 8.150 nan 0.000 0.444 17 R N -1.101 119.377 120.500 -0.037 0.000 2.307 17 R HA 0.125 4.465 4.340 -0.000 0.000 0.199 17 R C 1.057 177.345 176.300 -0.021 0.000 1.000 17 R CA 0.723 56.808 56.100 -0.025 0.000 1.023 17 R CB -0.329 29.958 30.300 -0.021 0.000 0.908 17 R HN 0.766 nan 8.270 nan 0.000 0.473 18 G N 0.755 109.540 108.800 -0.024 0.000 2.221 18 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.265 18 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.265 18 G C 0.278 175.175 174.900 -0.005 0.000 1.041 18 G CA 0.206 45.297 45.100 -0.015 0.000 0.807 18 G HN 0.350 nan 8.290 nan 0.000 0.502 19 L N -0.711 120.510 121.223 -0.004 0.000 2.640 19 L HA 0.262 4.602 4.340 -0.000 0.000 0.230 19 L C 1.083 177.967 176.870 0.023 0.000 1.123 19 L CA -0.340 54.497 54.840 -0.004 0.000 0.900 19 L CB 0.130 42.172 42.059 -0.029 0.000 1.146 19 L HN 0.128 nan 8.230 nan 0.000 0.484 20 E N 1.319 121.551 120.200 0.054 0.000 2.384 20 E HA 0.060 4.410 4.350 -0.000 0.000 0.266 20 E C -0.086 176.572 176.600 0.096 0.000 1.012 20 E CA 0.112 56.587 56.400 0.124 0.000 0.901 20 E CB 0.966 30.759 29.700 0.155 0.000 0.967 20 E HN -0.022 nan 8.360 nan 0.000 0.435 21 T N 6.308 120.930 114.554 0.114 0.000 2.822 21 T HA 0.045 4.395 4.350 -0.000 0.000 0.288 21 T C -2.201 172.527 174.700 0.047 0.000 0.991 21 T CA -0.718 61.421 62.100 0.064 0.000 1.176 21 T CB -0.008 68.892 68.868 0.054 0.000 0.951 21 T HN 0.150 nan 8.240 nan 0.000 0.526 22 P HA 0.086 nan 4.420 nan 0.000 0.247 22 P C -0.845 176.454 177.300 -0.002 0.000 1.141 22 P CA 0.128 63.231 63.100 0.005 0.000 0.858 22 P CB 0.065 31.757 31.700 -0.013 0.000 0.804 23 L N 3.351 124.583 121.223 0.015 0.000 2.341 23 L HA 0.532 4.872 4.340 -0.000 0.000 0.267 23 L C 0.494 177.366 176.870 0.003 0.000 1.009 23 L CA -0.682 54.163 54.840 0.008 0.000 0.819 23 L CB 1.881 43.961 42.059 0.035 0.000 1.323 23 L HN 0.137 nan 8.230 nan 0.000 0.425 24 R N 1.572 122.066 120.500 -0.009 0.000 2.407 24 R HA 0.530 4.870 4.340 -0.000 0.000 0.303 24 R C -2.258 174.031 176.300 -0.018 0.000 0.981 24 R CA -1.667 54.423 56.100 -0.016 0.000 0.905 24 R CB 1.240 31.523 30.300 -0.027 0.000 1.099 24 R HN 0.389 nan 8.270 nan 0.000 0.459 25 P HA -0.032 nan 4.420 nan 0.000 0.259 25 P C -2.142 175.126 177.300 -0.054 0.000 1.163 25 P CA -0.618 62.466 63.100 -0.027 0.000 0.760 25 P CB 0.346 32.028 31.700 -0.030 0.000 0.762 26 P HA -0.210 nan 4.420 nan 0.000 0.216 26 P C 0.806 178.005 177.300 -0.167 0.000 1.150 26 P CA 1.087 64.148 63.100 -0.065 0.000 0.843 26 P CB 0.063 31.752 31.700 -0.019 0.000 0.787 27 V N -3.751 116.076 119.914 -0.145 0.000 0.658 27 V HA -0.312 3.808 4.120 -0.000 0.000 0.092 27 V C 0.571 176.587 176.094 -0.130 0.000 1.231 27 V CA 2.238 64.419 62.300 -0.198 0.000 3.202 27 V CB -2.225 29.361 31.823 -0.396 0.000 0.425 27 V HN 0.433 nan 8.190 nan 0.000 0.415 28 H N 0.947 120.027 119.070 0.016 0.000 2.573 28 H HA 0.793 5.349 4.556 -0.000 0.000 0.351 28 H C -0.456 174.884 175.328 0.020 0.000 1.163 28 H CA -1.006 55.052 56.048 0.017 0.000 1.205 28 H CB 0.906 30.678 29.762 0.017 0.000 1.605 28 H HN 0.563 nan 8.280 nan 0.000 0.525 29 E N 2.188 122.520 120.200 0.221 0.000 2.069 29 E HA 0.081 4.431 4.350 -0.000 0.000 0.254 29 E C -0.240 176.430 176.600 0.116 0.000 1.088 29 E CA -0.410 56.080 56.400 0.150 0.000 1.017 29 E CB 0.322 30.073 29.700 0.086 0.000 1.226 29 E HN 0.570 nan 8.360 nan 0.000 0.458 30 M N 1.893 121.582 119.600 0.148 0.000 2.249 30 M HA 0.002 4.482 4.480 -0.000 0.000 0.340 30 M C 0.131 176.457 176.300 0.044 0.000 1.166 30 M CA -0.065 55.250 55.300 0.025 0.000 1.115 30 M CB 0.538 33.143 32.600 0.007 0.000 1.606 30 M HN 0.095 nan 8.290 nan 0.000 0.448 31 D N 3.387 123.799 120.400 0.019 0.000 2.583 31 D HA -0.096 4.544 4.640 -0.000 0.000 0.232 31 D C 0.631 176.958 176.300 0.046 0.000 1.128 31 D CA 0.638 54.656 54.000 0.029 0.000 0.859 31 D CB 0.543 41.353 40.800 0.017 0.000 1.169 31 D HN 0.798 nan 8.370 nan 0.000 0.481 32 N N 2.617 121.348 118.700 0.052 0.000 2.166 32 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 32 N C 1.038 176.587 175.510 0.064 0.000 1.019 32 N CA 1.335 54.423 53.050 0.062 0.000 0.856 32 N CB 0.153 38.676 38.487 0.059 0.000 0.993 32 N HN 0.544 nan 8.380 nan 0.000 0.426 33 E N -1.456 118.777 120.200 0.054 0.000 2.208 33 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 33 E C 1.576 178.210 176.600 0.056 0.000 0.988 33 E CA 1.131 57.565 56.400 0.057 0.000 0.828 33 E CB 0.011 29.738 29.700 0.045 0.000 0.763 33 E HN 0.332 nan 8.360 nan 0.000 0.478 34 T N 0.964 115.546 114.554 0.046 0.000 2.821 34 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 34 T C 1.743 176.476 174.700 0.055 0.000 1.046 34 T CA 1.118 63.241 62.100 0.039 0.000 1.139 34 T CB -0.097 68.785 68.868 0.024 0.000 0.871 34 T HN 0.126 nan 8.240 nan 0.000 0.454 35 R N 1.208 121.752 120.500 0.073 0.000 2.073 35 R HA 0.018 4.358 4.340 -0.000 0.000 0.234 35 R C 2.570 178.935 176.300 0.109 0.000 1.134 35 R CA 1.159 57.317 56.100 0.097 0.000 0.952 35 R CB -0.174 30.190 30.300 0.107 0.000 0.850 35 R HN 0.336 nan 8.270 nan 0.000 0.433 36 K N 0.651 121.114 120.400 0.105 0.000 2.103 36 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 36 K C 2.324 178.989 176.600 0.108 0.000 1.048 36 K CA 1.838 58.192 56.287 0.113 0.000 0.930 36 K CB -0.169 32.399 32.500 0.112 0.000 0.716 36 K HN 0.252 nan 8.250 nan 0.000 0.444 37 S N 1.122 116.873 115.700 0.085 0.000 2.402 37 S HA -0.095 4.375 4.470 -0.000 0.000 0.229 37 S C 2.011 176.631 174.600 0.035 0.000 1.021 37 S CA 0.836 59.070 58.200 0.057 0.000 0.974 37 S CB -0.396 62.823 63.200 0.032 0.000 0.800 37 S HN 0.172 nan 8.310 nan 0.000 0.484 38 L N 0.510 121.760 121.223 0.044 0.000 2.127 38 L HA 0.182 4.522 4.340 -0.000 0.000 0.203 38 L C 2.599 179.508 176.870 0.065 0.000 1.080 38 L CA 0.853 55.702 54.840 0.015 0.000 0.768 38 L CB -0.418 41.673 42.059 0.053 0.000 0.924 38 L HN 0.269 nan 8.230 nan 0.000 0.444 39 I N 0.081 120.742 120.570 0.152 0.000 2.226 39 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 39 I C 2.749 178.953 176.117 0.146 0.000 1.100 39 I CA 1.178 62.606 61.300 0.214 0.000 1.374 39 I CB -0.478 37.654 38.000 0.220 0.000 1.057 39 I HN 0.206 nan 8.210 nan 0.000 0.413 40 A N 0.979 123.856 122.820 0.096 0.000 2.019 40 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 40 A C 2.356 179.968 177.584 0.046 0.000 1.164 40 A CA 1.823 53.902 52.037 0.070 0.000 0.644 40 A CB -1.214 17.843 19.000 0.096 0.000 0.805 40 A HN 0.477 nan 8.150 nan 0.000 0.449 41 G N -1.197 107.611 108.800 0.013 0.000 2.505 41 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.214 41 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.214 41 G C 1.434 176.326 174.900 -0.014 0.000 1.237 41 G CA 0.920 45.992 45.100 -0.047 0.000 0.802 41 G HN 0.599 nan 8.290 nan 0.000 0.549 42 H N -0.022 119.071 119.070 0.037 0.000 2.400 42 H HA -0.109 4.447 4.556 -0.000 0.000 0.295 42 H C 2.727 178.074 175.328 0.032 0.000 1.118 42 H CA 1.645 57.714 56.048 0.035 0.000 1.256 42 H CB -0.168 29.622 29.762 0.046 0.000 1.365 42 H HN 0.182 nan 8.280 nan 0.000 0.502 43 M N -0.010 119.681 119.600 0.151 0.000 2.132 43 M HA -0.099 4.381 4.480 -0.000 0.000 0.263 43 M C 2.323 178.655 176.300 0.055 0.000 1.065 43 M CA 1.145 56.496 55.300 0.084 0.000 1.122 43 M CB -1.165 31.461 32.600 0.043 0.000 1.365 43 M HN 0.161 nan 8.290 nan 0.000 0.411 44 T N 0.405 114.985 114.554 0.043 0.000 2.803 44 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 44 T C 1.748 176.465 174.700 0.029 0.000 1.052 44 T CA 1.149 63.264 62.100 0.026 0.000 1.136 44 T CB -0.119 68.757 68.868 0.014 0.000 0.864 44 T HN 0.347 nan 8.240 nan 0.000 0.467 45 E N 0.860 121.086 120.200 0.043 0.000 2.046 45 E HA 0.024 4.374 4.350 -0.000 0.000 0.190 45 E C 2.338 178.966 176.600 0.047 0.000 0.982 45 E CA 0.745 57.173 56.400 0.047 0.000 0.800 45 E CB -0.306 29.437 29.700 0.072 0.000 0.756 45 E HN 0.510 nan 8.360 nan 0.000 0.449 46 I N 0.833 121.437 120.570 0.057 0.000 2.361 46 I HA -0.257 3.913 4.170 -0.000 0.000 0.251 46 I C 2.527 178.664 176.117 0.033 0.000 1.133 46 I CA 0.977 62.304 61.300 0.045 0.000 1.413 46 I CB -0.235 37.794 38.000 0.050 0.000 1.073 46 I HN 0.082 nan 8.210 nan 0.000 0.424 47 M N -0.469 119.149 119.600 0.030 0.000 2.319 47 M HA -0.169 4.311 4.480 -0.000 0.000 0.265 47 M C 2.134 178.445 176.300 0.018 0.000 1.068 47 M CA 1.482 56.795 55.300 0.021 0.000 1.118 47 M CB -0.188 32.422 32.600 0.017 0.000 1.395 47 M HN 0.270 nan 8.290 nan 0.000 0.435 48 Q N 0.059 119.871 119.800 0.020 0.000 2.269 48 Q HA 0.036 4.376 4.340 -0.000 0.000 0.201 48 Q C 1.718 177.728 176.000 0.017 0.000 0.946 48 Q CA 0.755 56.568 55.803 0.016 0.000 0.877 48 Q CB 0.146 28.893 28.738 0.015 0.000 0.963 48 Q HN 0.510 nan 8.270 nan 0.000 0.472 49 L N 0.599 121.834 121.223 0.021 0.000 2.610 49 L HA -0.011 4.329 4.340 -0.000 0.000 0.232 49 L C 1.236 178.116 176.870 0.018 0.000 1.149 49 L CA 0.452 55.304 54.840 0.020 0.000 0.872 49 L CB 0.206 42.279 42.059 0.023 0.000 0.992 49 L HN 0.222 nan 8.230 nan 0.000 0.447 50 L N -1.131 120.102 121.223 0.017 0.000 2.966 50 L HA 0.227 4.567 4.340 -0.000 0.000 0.262 50 L C 0.238 177.116 176.870 0.013 0.000 1.165 50 L CA -0.175 54.674 54.840 0.016 0.000 0.978 50 L CB 0.286 42.355 42.059 0.018 0.000 1.337 50 L HN 0.216 nan 8.230 nan 0.000 0.563 51 N N 0.417 119.124 118.700 0.012 0.000 2.776 51 N HA -0.165 4.575 4.740 -0.000 0.000 0.250 51 N C -0.304 175.212 175.510 0.009 0.000 1.112 51 N CA 0.752 53.808 53.050 0.010 0.000 0.733 51 N CB -1.680 36.812 38.487 0.009 0.000 1.097 51 N HN 0.279 nan 8.380 nan 0.000 0.558 52 L N 0.888 122.116 121.223 0.009 0.000 2.319 52 L HA 0.175 4.515 4.340 -0.000 0.000 0.280 52 L C 0.912 177.786 176.870 0.006 0.000 1.099 52 L CA -0.437 54.408 54.840 0.008 0.000 0.828 52 L CB 0.634 42.698 42.059 0.009 0.000 1.150 52 L HN -0.053 nan 8.230 nan 0.000 0.442 53 D N 4.033 124.436 120.400 0.005 0.000 2.441 53 D HA 0.030 4.670 4.640 -0.000 0.000 0.243 53 D C 1.004 177.306 176.300 0.003 0.000 1.257 53 D CA 0.176 54.178 54.000 0.004 0.000 1.027 53 D CB 0.466 41.268 40.800 0.003 0.000 1.084 53 D HN 0.388 nan 8.370 nan 0.000 0.514 54 L N 2.276 123.501 121.223 0.004 0.000 2.633 54 L HA -0.027 4.313 4.340 -0.000 0.000 0.235 54 L C 2.102 178.973 176.870 0.001 0.000 1.163 54 L CA 0.310 55.152 54.840 0.003 0.000 0.859 54 L CB -0.370 41.691 42.059 0.004 0.000 0.973 54 L HN 0.365 nan 8.230 nan 0.000 0.451 55 A N -0.405 122.415 122.820 0.001 0.000 1.970 55 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 55 A C 0.926 178.509 177.584 -0.001 0.000 1.170 55 A CA 0.180 52.217 52.037 -0.001 0.000 0.645 55 A CB -0.312 18.687 19.000 -0.000 0.000 0.816 55 A HN 0.395 nan 8.150 nan 0.000 0.447 56 D N 0.749 121.149 120.400 0.000 0.000 2.571 56 D HA -0.037 4.603 4.640 -0.000 0.000 0.231 56 D C 1.035 177.335 176.300 -0.001 0.000 1.133 56 D CA 0.753 54.752 54.000 -0.000 0.000 0.862 56 D CB 0.573 41.373 40.800 0.000 0.000 1.179 56 D HN 0.449 nan 8.370 nan 0.000 0.474 57 D N 1.605 122.004 120.400 -0.001 0.000 2.178 57 D HA -0.185 4.455 4.640 -0.000 0.000 0.201 57 D C 1.484 177.784 176.300 -0.000 0.000 0.980 57 D CA 0.694 54.693 54.000 -0.001 0.000 0.842 57 D CB -0.197 40.601 40.800 -0.002 0.000 0.948 57 D HN 0.291 nan 8.370 nan 0.000 0.472 58 S N 0.003 115.703 115.700 -0.000 0.000 2.362 58 S HA 0.036 4.506 4.470 -0.000 0.000 0.221 58 S C 2.217 176.817 174.600 0.001 0.000 1.032 58 S CA 0.032 58.231 58.200 -0.000 0.000 0.973 58 S CB -0.263 62.936 63.200 -0.002 0.000 0.849 58 S HN 0.213 nan 8.310 nan 0.000 0.465 59 L N 1.197 122.421 121.223 0.000 0.000 2.275 59 L HA -0.040 4.300 4.340 -0.000 0.000 0.215 59 L C 2.593 179.466 176.870 0.005 0.000 1.119 59 L CA 1.003 55.844 54.840 0.001 0.000 0.790 59 L CB -0.453 41.607 42.059 0.001 0.000 0.919 59 L HN 0.465 nan 8.230 nan 0.000 0.443 60 M N -0.294 119.309 119.600 0.005 0.000 2.106 60 M HA -0.240 4.240 4.480 -0.000 0.000 0.259 60 M C 2.034 178.343 176.300 0.015 0.000 1.068 60 M CA 1.776 57.080 55.300 0.006 0.000 1.100 60 M CB 0.029 32.630 32.600 0.002 0.000 1.351 60 M HN 0.145 nan 8.290 nan 0.000 0.404 61 E N -0.512 119.701 120.200 0.021 0.000 2.230 61 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 61 E C 1.862 178.492 176.600 0.050 0.000 0.987 61 E CA 1.252 57.681 56.400 0.047 0.000 0.841 61 E CB -0.461 29.267 29.700 0.047 0.000 0.783 61 E HN 0.535 nan 8.360 nan 0.000 0.481 62 T N 1.697 116.260 114.554 0.015 0.000 2.594 62 T HA -0.195 4.155 4.350 -0.000 0.000 0.266 62 T C -0.880 173.809 174.700 -0.018 0.000 1.070 62 T CA 2.276 64.370 62.100 -0.010 0.000 1.166 62 T CB -1.359 67.500 68.868 -0.014 0.000 0.862 62 T HN 0.157 nan 8.240 nan 0.000 0.436 63 P HA -0.180 nan 4.420 nan 0.000 0.215 63 P C 1.282 178.596 177.300 0.024 0.000 1.163 63 P CA 1.625 64.730 63.100 0.008 0.000 0.894 63 P CB -0.139 31.580 31.700 0.031 0.000 0.791 64 H N -0.080 118.969 119.070 -0.034 0.000 2.319 64 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 64 H C 2.021 177.322 175.328 -0.046 0.000 1.092 64 H CA 1.790 57.820 56.048 -0.030 0.000 1.302 64 H CB -0.433 29.316 29.762 -0.021 0.000 1.373 64 H HN -0.072 nan 8.280 nan 0.000 0.497 65 R N -0.201 120.196 120.500 -0.172 0.000 2.080 65 R HA -0.100 4.240 4.340 -0.000 0.000 0.236 65 R C 2.643 178.793 176.300 -0.250 0.000 1.137 65 R CA 1.849 57.806 56.100 -0.238 0.000 0.943 65 R CB -0.398 29.827 30.300 -0.124 0.000 0.846 65 R HN 0.378 nan 8.270 nan 0.000 0.431 66 I N 0.662 121.087 120.570 -0.243 0.000 2.335 66 I HA -0.287 3.883 4.170 -0.000 0.000 0.251 66 I C 2.601 178.409 176.117 -0.516 0.000 1.129 66 I CA 1.207 62.258 61.300 -0.415 0.000 1.402 66 I CB -0.422 37.344 38.000 -0.389 0.000 1.069 66 I HN 0.243 nan 8.210 nan 0.000 0.424 67 A N 0.716 123.377 122.820 -0.265 0.000 1.855 67 A HA -0.220 4.100 4.320 -0.000 0.000 0.215 67 A C 2.433 179.979 177.584 -0.063 0.000 1.191 67 A CA 1.524 53.499 52.037 -0.102 0.000 0.613 67 A CB -0.506 18.486 19.000 -0.013 0.000 0.829 67 A HN 0.229 nan 8.150 nan 0.000 0.442 68 K N -0.461 119.828 120.400 -0.184 0.000 2.103 68 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 68 K C 2.048 178.598 176.600 -0.084 0.000 1.048 68 K CA 1.836 58.023 56.287 -0.166 0.000 0.930 68 K CB -0.329 31.956 32.500 -0.358 0.000 0.716 68 K HN 0.568 nan 8.250 nan 0.000 0.444 69 M N -0.223 119.306 119.600 -0.117 0.000 2.175 69 M HA -0.184 4.296 4.480 -0.000 0.000 0.264 69 M C 1.531 177.860 176.300 0.050 0.000 1.063 69 M CA 1.411 56.664 55.300 -0.077 0.000 1.119 69 M CB -0.093 32.428 32.600 -0.131 0.000 1.377 69 M HN 0.050 nan 8.290 nan 0.000 0.415 70 Y N -0.057 120.214 120.300 -0.048 0.000 2.184 70 Y HA -0.119 4.431 4.550 -0.000 0.000 0.290 70 Y C 2.548 178.560 175.900 0.188 0.000 1.129 70 Y CA 1.103 59.265 58.100 0.103 0.000 1.144 70 Y CB -1.293 37.333 38.460 0.278 0.000 0.995 70 Y HN 0.040 nan 8.280 nan 0.000 0.513 71 V N 0.175 120.263 119.914 0.290 0.000 2.283 71 V HA -0.207 3.913 4.120 -0.000 0.000 0.243 71 V C 1.648 177.814 176.094 0.120 0.000 1.039 71 V CA 2.237 64.651 62.300 0.191 0.000 1.016 71 V CB -0.404 31.504 31.823 0.141 0.000 0.650 71 V HN 0.292 nan 8.190 nan 0.000 0.449 72 D N -1.331 119.110 120.400 0.068 0.000 2.366 72 D HA 0.052 4.692 4.640 -0.000 0.000 0.205 72 D C 1.652 177.955 176.300 0.005 0.000 1.022 72 D CA 0.394 54.415 54.000 0.034 0.000 0.868 72 D CB 0.624 41.433 40.800 0.015 0.000 0.953 72 D HN 0.596 nan 8.370 nan 0.000 0.514 73 E N 0.844 121.031 120.200 -0.022 0.000 2.720 73 E HA 0.132 4.482 4.350 -0.000 0.000 0.260 73 E C 2.241 178.766 176.600 -0.125 0.000 0.967 73 E CA -0.282 56.077 56.400 -0.069 0.000 1.055 73 E CB -0.063 29.585 29.700 -0.086 0.000 2.411 73 E HN 0.037 nan 8.360 nan 0.000 0.570 74 I N -0.459 119.967 120.570 -0.240 0.000 2.502 74 I HA -0.184 3.986 4.170 -0.000 0.000 0.258 74 I C 0.924 176.795 176.117 -0.410 0.000 1.172 74 I CA 1.545 62.605 61.300 -0.401 0.000 1.430 74 I CB -0.150 37.471 38.000 -0.631 0.000 1.086 74 I HN -0.011 nan 8.210 nan 0.000 0.440 75 F N 1.598 121.490 119.950 -0.098 0.000 2.668 75 F HA 0.260 4.787 4.527 -0.000 0.000 0.301 75 F C 2.340 178.067 175.800 -0.123 0.000 1.106 75 F CA -0.223 57.691 58.000 -0.142 0.000 1.289 75 F CB -0.550 38.359 39.000 -0.151 0.000 1.006 75 F HN 0.151 nan 8.300 nan 0.000 0.535 76 S N -0.754 114.960 115.700 0.024 0.000 2.465 76 S HA -0.107 4.363 4.470 -0.000 0.000 0.241 76 S C 2.176 176.726 174.600 -0.084 0.000 1.000 76 S CA 1.171 59.368 58.200 -0.005 0.000 0.964 76 S CB -0.735 62.456 63.200 -0.015 0.000 0.763 76 S HN 0.373 nan 8.310 nan 0.000 0.512 77 G N 0.722 109.382 108.800 -0.234 0.000 2.920 77 G HA2 0.234 4.194 3.960 -0.000 0.000 0.208 77 G HA3 0.234 4.194 3.960 -0.000 0.000 0.208 77 G C 1.142 175.693 174.900 -0.581 0.000 1.159 77 G CA -0.018 44.665 45.100 -0.695 0.000 0.784 77 G HN 0.529 nan 8.290 nan 0.000 0.535 78 L N -0.216 120.885 121.223 -0.203 0.000 2.395 78 L HA 0.144 4.484 4.340 -0.000 0.000 0.218 78 L C 0.496 177.385 176.870 0.031 0.000 1.130 78 L CA 0.310 55.103 54.840 -0.079 0.000 0.826 78 L CB 0.236 42.274 42.059 -0.035 0.000 0.941 78 L HN 0.153 nan 8.230 nan 0.000 0.451 79 D N -1.931 118.500 120.400 0.052 0.000 2.440 79 D HA 0.082 4.722 4.640 -0.000 0.000 0.239 79 D C 0.299 176.739 176.300 0.233 0.000 1.084 79 D CA -0.539 53.551 54.000 0.149 0.000 0.843 79 D CB 0.794 41.658 40.800 0.108 0.000 1.097 79 D HN -0.046 nan 8.370 nan 0.000 0.531 80 Y N 2.599 122.992 120.300 0.154 0.000 2.751 80 Y HA 0.089 4.639 4.550 -0.000 0.000 0.310 80 Y C 1.988 177.933 175.900 0.074 0.000 1.176 80 Y CA 0.634 58.828 58.100 0.157 0.000 1.360 80 Y CB -0.138 38.324 38.460 0.004 0.000 0.999 80 Y HN 0.607 nan 8.280 nan 0.000 0.532 81 A N -0.685 122.247 122.820 0.185 0.000 2.251 81 A HA 0.015 4.335 4.320 -0.000 0.000 0.209 81 A C 1.624 179.262 177.584 0.089 0.000 1.187 81 A CA 0.535 52.639 52.037 0.112 0.000 0.823 81 A CB -0.113 18.939 19.000 0.087 0.000 0.846 81 A HN 0.318 nan 8.150 nan 0.000 0.486 82 N N -1.312 117.455 118.700 0.113 0.000 2.205 82 N HA 0.125 4.865 4.740 -0.000 0.000 0.201 82 N C -0.207 175.259 175.510 -0.074 0.000 1.128 82 N CA -0.248 52.847 53.050 0.076 0.000 0.867 82 N CB 0.081 38.657 38.487 0.149 0.000 0.996 82 N HN 0.459 nan 8.380 nan 0.000 0.503 83 F N 4.862 124.541 119.950 -0.452 0.000 2.629 83 F HA 0.059 4.586 4.527 -0.000 0.000 0.377 83 F C -1.458 174.059 175.800 -0.471 0.000 1.101 83 F CA -1.289 56.146 58.000 -0.942 0.000 1.301 83 F CB 0.399 38.953 39.000 -0.743 0.000 1.062 83 F HN 0.018 nan 8.300 nan 0.000 0.583 84 P HA 0.003 nan 4.420 nan 0.000 0.269 84 P C -1.533 175.670 177.300 -0.161 0.000 1.215 84 P CA -0.266 62.579 63.100 -0.425 0.000 0.780 84 P CB 0.516 31.914 31.700 -0.503 0.000 0.898 85 K N 2.558 122.913 120.400 -0.075 0.000 2.315 85 K HA 0.296 4.616 4.320 -0.000 0.000 0.291 85 K C 0.322 176.916 176.600 -0.009 0.000 1.074 85 K CA -0.247 56.039 56.287 -0.003 0.000 0.936 85 K CB -0.190 32.305 32.500 -0.009 0.000 1.049 85 K HN 0.416 nan 8.250 nan 0.000 0.471 86 I N 2.182 122.776 120.570 0.040 0.000 2.519 86 I HA 0.071 4.241 4.170 -0.000 0.000 0.287 86 I C 0.708 176.838 176.117 0.022 0.000 1.047 86 I CA -0.016 61.302 61.300 0.030 0.000 1.381 86 I CB 1.307 39.361 38.000 0.089 0.000 1.417 86 I HN 0.545 nan 8.210 nan 0.000 0.540 87 T N 6.329 120.889 114.554 0.010 0.000 3.031 87 T HA 0.611 4.961 4.350 -0.000 0.000 0.305 87 T C -0.989 173.719 174.700 0.014 0.000 0.985 87 T CA -0.730 61.377 62.100 0.012 0.000 1.008 87 T CB 0.534 69.407 68.868 0.008 0.000 1.005 87 T HN 0.398 nan 8.240 nan 0.000 0.444 88 L N 4.357 125.591 121.223 0.018 0.000 2.333 88 L HA 0.741 5.081 4.340 -0.000 0.000 0.269 88 L C -0.285 176.602 176.870 0.029 0.000 1.010 88 L CA -1.430 53.425 54.840 0.024 0.000 0.818 88 L CB 1.982 44.054 42.059 0.023 0.000 1.306 88 L HN 0.567 nan 8.230 nan 0.000 0.430 89 I N 0.402 120.995 120.570 0.038 0.000 2.646 89 I HA 0.263 4.433 4.170 -0.000 0.000 0.299 89 I C 0.155 176.297 176.117 0.041 0.000 1.036 89 I CA -0.678 60.644 61.300 0.036 0.000 1.074 89 I CB 2.418 40.440 38.000 0.036 0.000 1.258 89 I HN 0.687 nan 8.210 nan 0.000 0.430 90 E N 3.225 123.445 120.200 0.034 0.000 2.442 90 E HA -0.135 4.215 4.350 -0.000 0.000 0.262 90 E C -0.038 176.586 176.600 0.039 0.000 1.004 90 E CA 0.063 56.483 56.400 0.034 0.000 0.928 90 E CB 0.487 30.202 29.700 0.025 0.000 0.937 90 E HN 0.392 nan 8.360 nan 0.000 0.446 91 N N 3.378 122.103 118.700 0.042 0.000 3.245 91 N HA 0.020 4.760 4.740 -0.000 0.000 0.296 91 N C -0.024 175.504 175.510 0.029 0.000 1.254 91 N CA 0.171 53.246 53.050 0.042 0.000 1.190 91 N CB 0.195 38.713 38.487 0.052 0.000 1.460 91 N HN 0.361 nan 8.380 nan 0.000 0.538 92 K N 0.449 120.863 120.400 0.025 0.000 2.217 92 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 92 K C 1.137 177.746 176.600 0.015 0.000 1.051 92 K CA 1.167 57.465 56.287 0.018 0.000 0.952 92 K CB 0.101 32.611 32.500 0.016 0.000 0.736 92 K HN 0.367 nan 8.250 nan 0.000 0.453 93 M N 0.701 120.311 119.600 0.016 0.000 2.394 93 M HA -0.006 4.474 4.480 -0.000 0.000 0.264 93 M C -0.210 176.095 176.300 0.008 0.000 1.073 93 M CA 0.889 56.196 55.300 0.011 0.000 1.111 93 M CB -0.306 32.301 32.600 0.012 0.000 1.401 93 M HN -0.164 nan 8.290 nan 0.000 0.448 94 K N -0.042 120.364 120.400 0.010 0.000 3.549 94 K HA -0.075 4.245 4.320 -0.000 0.000 0.275 94 K C -1.282 175.317 176.600 -0.001 0.000 1.060 94 K CA 0.091 56.382 56.287 0.006 0.000 0.812 94 K CB -2.242 30.260 32.500 0.004 0.000 1.374 94 K HN 0.174 nan 8.250 nan 0.000 0.455 95 V N 2.307 122.220 119.914 -0.002 0.000 2.405 95 V HA 0.066 4.186 4.120 -0.000 0.000 0.264 95 V C 1.231 177.308 176.094 -0.030 0.000 1.048 95 V CA 0.381 62.670 62.300 -0.018 0.000 0.966 95 V CB 0.936 32.742 31.823 -0.028 0.000 1.015 95 V HN 0.565 nan 8.190 nan 0.000 0.477 96 D N 2.382 122.764 120.400 -0.031 0.000 2.402 96 D HA 0.123 4.763 4.640 -0.000 0.000 0.216 96 D C 0.304 176.573 176.300 -0.051 0.000 1.128 96 D CA -0.230 53.748 54.000 -0.038 0.000 0.833 96 D CB 0.796 41.579 40.800 -0.028 0.000 0.971 96 D HN 0.426 nan 8.370 nan 0.000 0.503 97 E N 0.712 120.880 120.200 -0.053 0.000 2.264 97 E HA 0.360 4.710 4.350 -0.000 0.000 0.260 97 E C 0.535 177.094 176.600 -0.068 0.000 0.961 97 E CA -0.810 55.562 56.400 -0.047 0.000 0.834 97 E CB 2.076 31.761 29.700 -0.025 0.000 1.230 97 E HN 0.237 nan 8.360 nan 0.000 0.412 98 M N -0.695 118.891 119.600 -0.023 0.000 2.241 98 M HA 0.432 4.912 4.480 -0.000 0.000 0.335 98 M C -0.378 175.895 176.300 -0.045 0.000 1.122 98 M CA -0.573 54.725 55.300 -0.003 0.000 1.164 98 M CB 0.514 33.234 32.600 0.199 0.000 1.459 98 M HN -0.062 nan 8.290 nan 0.000 0.461 99 V N 1.830 121.658 119.914 -0.144 0.000 2.459 99 V HA 0.518 4.638 4.120 -0.000 0.000 0.295 99 V C -0.303 175.813 176.094 0.037 0.000 1.029 99 V CA -0.425 61.814 62.300 -0.101 0.000 0.874 99 V CB 1.847 33.529 31.823 -0.237 0.000 0.985 99 V HN 1.025 nan 8.190 nan 0.000 0.438 100 T N 3.970 118.575 114.554 0.084 0.000 2.840 100 T HA 0.515 4.865 4.350 -0.000 0.000 0.287 100 T C -0.541 174.225 174.700 0.111 0.000 0.991 100 T CA -0.401 61.777 62.100 0.130 0.000 0.964 100 T CB 1.630 70.587 68.868 0.147 0.000 0.954 100 T HN 0.317 nan 8.240 nan 0.000 0.438 101 V N 5.282 125.271 119.914 0.124 0.000 2.370 101 V HA 0.560 4.680 4.120 -0.000 0.000 0.279 101 V C 0.331 176.477 176.094 0.086 0.000 1.029 101 V CA -0.879 61.477 62.300 0.094 0.000 0.870 101 V CB 0.970 32.849 31.823 0.093 0.000 0.984 101 V HN 0.823 nan 8.190 nan 0.000 0.451 102 R N 2.589 123.129 120.500 0.067 0.000 2.778 102 R HA 0.600 4.940 4.340 -0.000 0.000 0.277 102 R C -0.647 175.681 176.300 0.046 0.000 0.977 102 R CA -0.765 55.373 56.100 0.063 0.000 0.950 102 R CB 1.306 31.658 30.300 0.087 0.000 1.165 102 R HN 0.631 nan 8.270 nan 0.000 0.474 103 D N 0.977 121.399 120.400 0.036 0.000 2.746 103 D HA -0.148 4.492 4.640 -0.000 0.000 0.236 103 D C -0.347 175.959 176.300 0.010 0.000 1.129 103 D CA 0.904 54.913 54.000 0.016 0.000 0.691 103 D CB -0.803 40.009 40.800 0.019 0.000 1.077 103 D HN 0.521 nan 8.370 nan 0.000 0.432 104 I N 0.965 121.545 120.570 0.016 0.000 2.588 104 I HA -0.038 4.132 4.170 -0.000 0.000 0.283 104 I C 1.295 177.413 176.117 0.002 0.000 1.119 104 I CA 0.417 61.724 61.300 0.013 0.000 1.419 104 I CB 0.654 38.668 38.000 0.023 0.000 1.394 104 I HN -0.182 nan 8.210 nan 0.000 0.562 105 T N 7.837 122.388 114.554 -0.004 0.000 2.799 105 T HA 0.272 4.622 4.350 -0.000 0.000 0.296 105 T C -0.262 174.431 174.700 -0.012 0.000 0.947 105 T CA -0.076 62.016 62.100 -0.012 0.000 1.141 105 T CB 0.164 69.023 68.868 -0.016 0.000 0.891 105 T HN 0.337 nan 8.240 nan 0.000 0.533 106 L N 4.914 126.128 121.223 -0.015 0.000 2.343 106 L HA 0.575 4.915 4.340 -0.000 0.000 0.278 106 L C -0.009 176.845 176.870 -0.027 0.000 0.996 106 L CA -0.519 54.313 54.840 -0.015 0.000 0.831 106 L CB 1.360 43.415 42.059 -0.006 0.000 1.232 106 L HN 0.723 nan 8.230 nan 0.000 0.413 107 T N 0.913 115.446 114.554 -0.034 0.000 2.823 107 T HA 0.755 5.105 4.350 -0.000 0.000 0.279 107 T C -0.363 174.305 174.700 -0.054 0.000 0.998 107 T CA -0.582 61.490 62.100 -0.048 0.000 0.994 107 T CB 1.860 70.693 68.868 -0.058 0.000 0.960 107 T HN 0.565 nan 8.240 nan 0.000 0.448 108 S N 1.026 116.692 115.700 -0.057 0.000 2.727 108 S HA 0.789 5.259 4.470 -0.000 0.000 0.278 108 S C -1.543 173.030 174.600 -0.044 0.000 1.186 108 S CA -0.708 57.461 58.200 -0.051 0.000 0.836 108 S CB 1.560 64.741 63.200 -0.032 0.000 1.186 108 S HN 0.990 nan 8.310 nan 0.000 0.499 109 T N 1.493 116.037 114.554 -0.016 0.000 2.971 109 T HA 0.429 4.779 4.350 -0.000 0.000 0.304 109 T C -0.275 174.472 174.700 0.078 0.000 1.038 109 T CA -0.568 61.540 62.100 0.013 0.000 1.007 109 T CB 0.440 69.278 68.868 -0.051 0.000 1.055 109 T HN 1.034 nan 8.240 nan 0.000 0.451 110 C N 2.854 122.254 119.300 0.166 0.000 2.576 110 C HA 0.403 4.863 4.460 -0.000 0.000 0.401 110 C C 1.845 177.007 174.990 0.288 0.000 1.314 110 C CA -0.547 58.630 59.018 0.264 0.000 1.855 110 C CB -0.576 27.377 27.740 0.355 0.000 2.537 110 C HN 1.090 nan 8.230 nan 0.000 0.578 111 E N 1.249 121.605 120.200 0.259 0.000 2.333 111 E HA -0.244 4.106 4.350 -0.000 0.000 0.198 111 E C 0.806 177.516 176.600 0.184 0.000 1.007 111 E CA 1.578 58.092 56.400 0.189 0.000 0.845 111 E CB -0.397 29.319 29.700 0.027 0.000 0.766 111 E HN 0.953 nan 8.360 nan 0.000 0.507 112 H N -0.645 118.497 119.070 0.119 0.000 2.529 112 H HA 0.112 4.668 4.556 -0.000 0.000 0.277 112 H C 0.965 176.164 175.328 -0.215 0.000 0.999 112 H CA 1.363 57.374 56.048 -0.063 0.000 1.256 112 H CB 0.272 29.967 29.762 -0.112 0.000 1.402 112 H HN 0.325 nan 8.280 nan 0.000 0.566 113 H N -2.644 116.634 119.070 0.346 0.000 3.950 113 H HA 0.081 4.637 4.556 -0.000 0.000 0.262 113 H C -0.237 175.343 175.328 0.419 0.000 1.115 113 H CA 0.088 56.303 56.048 0.278 0.000 1.171 113 H CB 0.809 30.704 29.762 0.222 0.000 1.477 113 H HN 0.093 nan 8.280 nan 0.000 0.729 114 F N 0.949 121.044 119.950 0.242 0.000 3.056 114 F HA -0.189 4.338 4.527 -0.000 0.000 0.301 114 F C -0.489 175.436 175.800 0.208 0.000 0.907 114 F CA 0.057 58.189 58.000 0.220 0.000 1.113 114 F CB -1.909 37.211 39.000 0.200 0.000 1.123 114 F HN -0.174 nan 8.300 nan 0.000 0.661 115 V N -0.251 119.854 119.914 0.319 0.000 2.680 115 V HA 0.439 4.559 4.120 -0.000 0.000 0.309 115 V C 0.731 176.919 176.094 0.157 0.000 1.052 115 V CA -1.027 61.404 62.300 0.219 0.000 0.908 115 V CB 2.118 34.072 31.823 0.218 0.000 1.001 115 V HN 0.224 nan 8.190 nan 0.000 0.431 116 T N 5.475 120.083 114.554 0.090 0.000 2.828 116 T HA 0.033 4.383 4.350 -0.000 0.000 0.282 116 T C -0.122 174.662 174.700 0.140 0.000 1.031 116 T CA 1.051 63.179 62.100 0.047 0.000 1.136 116 T CB -0.311 68.492 68.868 -0.108 0.000 1.057 116 T HN 0.424 nan 8.240 nan 0.000 0.499 117 I N 2.818 123.418 120.570 0.049 0.000 2.493 117 I HA 0.226 4.396 4.170 -0.000 0.000 0.279 117 I C -0.350 175.749 176.117 -0.031 0.000 1.045 117 I CA -0.778 60.497 61.300 -0.043 0.000 1.106 117 I CB 1.667 39.565 38.000 -0.169 0.000 1.216 117 I HN 0.527 nan 8.210 nan 0.000 0.459 118 D N 4.566 124.992 120.400 0.044 0.000 2.225 118 D HA 0.726 5.366 4.640 -0.000 0.000 0.248 118 D C -0.002 176.282 176.300 -0.026 0.000 1.096 118 D CA 0.285 54.308 54.000 0.038 0.000 0.863 118 D CB 1.534 42.426 40.800 0.155 0.000 1.156 118 D HN 0.689 nan 8.370 nan 0.000 0.450 119 G N 1.644 110.426 108.800 -0.031 0.000 2.550 119 G HA2 0.540 4.500 3.960 -0.000 0.000 0.293 119 G HA3 0.540 4.500 3.960 -0.000 0.000 0.293 119 G C -1.514 173.369 174.900 -0.029 0.000 1.402 119 G CA -0.779 44.298 45.100 -0.037 0.000 0.784 119 G HN 0.355 nan 8.290 nan 0.000 0.482 120 K N -0.820 119.564 120.400 -0.026 0.000 2.469 120 K HA 0.831 5.151 4.320 -0.000 0.000 0.254 120 K C -0.334 176.262 176.600 -0.006 0.000 0.939 120 K CA -0.174 56.102 56.287 -0.019 0.000 0.812 120 K CB 2.289 34.770 32.500 -0.031 0.000 1.301 120 K HN 0.956 nan 8.250 nan 0.000 0.433 121 A N 0.865 123.690 122.820 0.008 0.000 2.330 121 A HA 0.830 5.150 4.320 -0.000 0.000 0.329 121 A C -1.014 176.591 177.584 0.034 0.000 1.135 121 A CA -0.540 51.512 52.037 0.025 0.000 0.817 121 A CB 1.314 20.337 19.000 0.038 0.000 1.269 121 A HN 0.525 nan 8.150 nan 0.000 0.469 122 T N 1.093 115.679 114.554 0.054 0.000 2.965 122 T HA 0.508 4.858 4.350 -0.000 0.000 0.306 122 T C -0.948 173.844 174.700 0.154 0.000 0.991 122 T CA -0.228 61.915 62.100 0.072 0.000 1.001 122 T CB 0.946 69.814 68.868 0.000 0.000 0.984 122 T HN 0.512 nan 8.240 nan 0.000 0.446 123 V N 2.264 122.267 119.914 0.149 0.000 2.667 123 V HA 0.993 5.113 4.120 -0.000 0.000 0.308 123 V C -0.189 176.010 176.094 0.176 0.000 1.048 123 V CA -0.729 61.656 62.300 0.143 0.000 0.928 123 V CB 1.770 33.652 31.823 0.099 0.000 1.004 123 V HN 1.083 nan 8.190 nan 0.000 0.444 124 A N 3.701 126.566 122.820 0.076 0.000 2.566 124 A HA 0.901 5.221 4.320 -0.000 0.000 0.297 124 A C -1.580 176.028 177.584 0.040 0.000 1.059 124 A CA -0.541 51.540 52.037 0.073 0.000 0.691 124 A CB 1.719 20.758 19.000 0.066 0.000 1.282 124 A HN 1.456 nan 8.150 nan 0.000 0.401 125 Y N -0.656 119.708 120.300 0.108 0.000 2.655 125 Y HA 0.833 5.383 4.550 -0.000 0.000 0.336 125 Y C -1.457 174.601 175.900 0.263 0.000 1.154 125 Y CA -1.826 56.421 58.100 0.246 0.000 1.055 125 Y CB 1.077 39.614 38.460 0.128 0.000 1.295 125 Y HN 0.500 nan 8.280 nan 0.000 0.465 126 I N 3.290 123.937 120.570 0.128 0.000 2.390 126 I HA 0.396 4.566 4.170 -0.000 0.000 0.283 126 I C -2.566 173.554 176.117 0.005 0.000 1.016 126 I CA -2.170 59.075 61.300 -0.091 0.000 1.151 126 I CB 1.578 39.528 38.000 -0.084 0.000 1.293 126 I HN 0.379 nan 8.210 nan 0.000 0.458 127 P HA -0.016 nan 4.420 nan 0.000 0.264 127 P C -0.029 177.331 177.300 0.100 0.000 1.179 127 P CA 0.249 63.437 63.100 0.146 0.000 0.763 127 P CB 1.216 32.956 31.700 0.067 0.000 0.806 128 K N 1.931 122.407 120.400 0.127 0.000 3.233 128 K HA 0.080 4.400 4.320 -0.000 0.000 0.241 128 K C 0.653 177.290 176.600 0.061 0.000 1.172 128 K CA 0.026 56.357 56.287 0.073 0.000 1.272 128 K CB 0.064 32.606 32.500 0.070 0.000 1.914 128 K HN 0.223 nan 8.250 nan 0.000 0.454 129 D N 0.521 120.958 120.400 0.062 0.000 2.367 129 D HA 0.058 4.698 4.640 -0.000 0.000 0.207 129 D C -0.073 176.261 176.300 0.057 0.000 1.034 129 D CA 0.324 54.353 54.000 0.049 0.000 0.861 129 D CB 0.923 41.745 40.800 0.036 0.000 0.943 129 D HN 0.252 nan 8.370 nan 0.000 0.515 130 S N -0.750 114.997 115.700 0.080 0.000 2.618 130 S HA 0.632 5.102 4.470 -0.000 0.000 0.277 130 S C -0.742 173.942 174.600 0.139 0.000 1.138 130 S CA -0.828 57.422 58.200 0.083 0.000 0.844 130 S CB 2.681 65.916 63.200 0.057 0.000 1.127 130 S HN -0.190 nan 8.310 nan 0.000 0.474 131 V N 2.267 122.259 119.914 0.130 0.000 2.407 131 V HA 0.423 4.543 4.120 -0.000 0.000 0.291 131 V C -0.091 176.081 176.094 0.130 0.000 1.018 131 V CA -0.723 61.696 62.300 0.199 0.000 0.842 131 V CB 1.109 33.027 31.823 0.158 0.000 0.996 131 V HN 0.868 nan 8.190 nan 0.000 0.426 132 I N 3.020 123.648 120.570 0.096 0.000 2.882 132 I HA 0.251 4.421 4.170 -0.000 0.000 0.286 132 I C 1.334 177.483 176.117 0.053 0.000 1.139 132 I CA 0.210 61.518 61.300 0.013 0.000 1.379 132 I CB 0.719 38.656 38.000 -0.106 0.000 1.410 132 I HN 0.736 nan 8.210 nan 0.000 0.594 133 G N 4.417 113.232 108.800 0.026 0.000 2.361 133 G HA2 0.276 4.236 3.960 -0.000 0.000 0.260 133 G HA3 0.276 4.236 3.960 -0.000 0.000 0.260 133 G C 0.953 175.872 174.900 0.031 0.000 1.261 133 G CA -0.483 44.635 45.100 0.030 0.000 0.897 133 G HN 0.687 nan 8.290 nan 0.000 0.499 134 L N 2.515 123.768 121.223 0.049 0.000 2.010 134 L HA -0.304 4.036 4.340 -0.000 0.000 0.219 134 L C 3.262 180.148 176.870 0.027 0.000 1.077 134 L CA 2.162 57.034 54.840 0.053 0.000 0.773 134 L CB -0.645 41.446 42.059 0.053 0.000 0.892 134 L HN 0.716 nan 8.230 nan 0.000 0.436 135 S N -0.608 115.099 115.700 0.011 0.000 2.374 135 S HA -0.209 4.261 4.470 -0.000 0.000 0.227 135 S C 1.898 176.485 174.600 -0.022 0.000 1.037 135 S CA 0.965 59.163 58.200 -0.005 0.000 1.024 135 S CB -0.380 62.813 63.200 -0.012 0.000 0.861 135 S HN 0.305 nan 8.310 nan 0.000 0.456 136 K N 1.853 122.235 120.400 -0.030 0.000 2.052 136 K HA -0.103 4.217 4.320 -0.000 0.000 0.215 136 K C 2.083 178.648 176.600 -0.059 0.000 1.053 136 K CA 1.767 58.019 56.287 -0.060 0.000 0.934 136 K CB -1.123 31.346 32.500 -0.051 0.000 0.717 136 K HN 0.530 nan 8.250 nan 0.000 0.450 137 I N 1.630 122.184 120.570 -0.026 0.000 2.399 137 I HA -0.292 3.878 4.170 -0.000 0.000 0.254 137 I C 2.087 178.206 176.117 0.004 0.000 1.146 137 I CA 1.059 62.355 61.300 -0.006 0.000 1.412 137 I CB -0.356 37.660 38.000 0.028 0.000 1.076 137 I HN 0.254 nan 8.210 nan 0.000 0.432 138 N N 0.411 119.108 118.700 -0.005 0.000 2.207 138 N HA -0.075 4.665 4.740 -0.000 0.000 0.182 138 N C 1.957 177.452 175.510 -0.025 0.000 1.020 138 N CA 0.734 53.782 53.050 -0.004 0.000 0.858 138 N CB -0.014 38.470 38.487 -0.006 0.000 0.991 138 N HN 0.319 nan 8.380 nan 0.000 0.427 139 R N 1.541 122.005 120.500 -0.060 0.000 2.113 139 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 139 R C 2.395 178.619 176.300 -0.125 0.000 1.129 139 R CA 0.917 56.953 56.100 -0.107 0.000 0.915 139 R CB -1.155 29.047 30.300 -0.163 0.000 0.837 139 R HN 0.269 nan 8.270 nan 0.000 0.430 140 I N 0.813 121.283 120.570 -0.167 0.000 2.113 140 I HA -0.337 3.833 4.170 -0.000 0.000 0.242 140 I C 2.572 178.737 176.117 0.079 0.000 1.057 140 I CA 1.605 62.820 61.300 -0.142 0.000 1.314 140 I CB -0.580 37.387 38.000 -0.055 0.000 1.022 140 I HN -0.026 nan 8.210 nan 0.000 0.408 141 V N 0.168 120.135 119.914 0.088 0.000 2.287 141 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 141 V C 2.465 178.612 176.094 0.088 0.000 1.053 141 V CA 1.780 64.156 62.300 0.127 0.000 1.027 141 V CB -0.661 31.207 31.823 0.075 0.000 0.646 141 V HN 0.470 nan 8.190 nan 0.000 0.447 142 Q N -1.297 118.518 119.800 0.026 0.000 2.364 142 Q HA -0.150 4.190 4.340 -0.000 0.000 0.207 142 Q C 1.973 177.956 176.000 -0.028 0.000 0.970 142 Q CA 1.349 57.148 55.803 -0.006 0.000 0.888 142 Q CB -0.358 28.365 28.738 -0.025 0.000 0.951 142 Q HN 0.725 nan 8.270 nan 0.000 0.469 143 F N 0.147 119.962 119.950 -0.224 0.000 2.060 143 F HA -0.181 4.346 4.527 -0.000 0.000 0.295 143 F C 1.618 177.209 175.800 -0.348 0.000 1.120 143 F CA 1.216 58.987 58.000 -0.381 0.000 1.205 143 F CB -0.464 38.127 39.000 -0.682 0.000 0.986 143 F HN -0.070 nan 8.300 nan 0.000 0.470 144 F N 0.708 120.504 119.950 -0.256 0.000 2.325 144 F HA 0.055 4.582 4.527 -0.000 0.000 0.299 144 F C 2.537 178.208 175.800 -0.214 0.000 1.090 144 F CA 0.890 58.699 58.000 -0.318 0.000 1.392 144 F CB -1.429 37.546 39.000 -0.043 0.000 1.053 144 F HN 0.108 nan 8.300 nan 0.000 0.521 145 A N -0.710 122.117 122.820 0.012 0.000 1.972 145 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 145 A C 1.503 179.051 177.584 -0.060 0.000 1.169 145 A CA 0.881 52.914 52.037 -0.006 0.000 0.635 145 A CB -0.522 18.475 19.000 -0.006 0.000 0.810 145 A HN 0.219 nan 8.150 nan 0.000 0.446 146 Q N 0.936 120.657 119.800 -0.133 0.000 3.254 146 Q HA 0.273 4.613 4.340 -0.000 0.000 0.315 146 Q C -0.648 175.309 176.000 -0.070 0.000 1.405 146 Q CA 0.451 56.179 55.803 -0.125 0.000 0.966 146 Q CB -0.371 28.273 28.738 -0.157 0.000 1.706 146 Q HN 0.591 nan 8.270 nan 0.000 0.525 147 R N 0.111 120.622 120.500 0.018 0.000 2.692 147 R HA 0.341 4.681 4.340 -0.000 0.000 0.269 147 R C -2.900 173.433 176.300 0.056 0.000 1.030 147 R CA -2.105 54.032 56.100 0.062 0.000 0.882 147 R CB 1.108 31.378 30.300 -0.050 0.000 1.250 147 R HN -0.054 nan 8.270 nan 0.000 0.465 148 P HA -0.019 nan 4.420 nan 0.000 0.263 148 P C -0.664 176.612 177.300 -0.040 0.000 1.345 148 P CA 0.375 63.364 63.100 -0.185 0.000 1.119 148 P CB 0.380 31.816 31.700 -0.440 0.000 1.363 149 Q N 1.266 121.085 119.800 0.033 0.000 2.171 149 Q HA 0.552 4.892 4.340 -0.000 0.000 0.217 149 Q C -0.313 175.769 176.000 0.137 0.000 0.995 149 Q CA -0.700 55.145 55.803 0.071 0.000 0.979 149 Q CB 1.412 30.187 28.738 0.063 0.000 1.152 149 Q HN 0.051 nan 8.270 nan 0.000 0.525 150 V N 1.182 121.172 119.914 0.126 0.000 2.655 150 V HA 0.076 4.196 4.120 -0.000 0.000 0.301 150 V C 0.940 177.103 176.094 0.115 0.000 1.082 150 V CA -0.459 61.929 62.300 0.147 0.000 0.899 150 V CB 1.678 33.582 31.823 0.134 0.000 1.014 150 V HN 0.763 nan 8.190 nan 0.000 0.429 151 Q N 2.463 122.354 119.800 0.153 0.000 2.014 151 Q HA -0.262 4.078 4.340 -0.000 0.000 0.207 151 Q C 1.657 177.700 176.000 0.071 0.000 0.993 151 Q CA 2.795 58.675 55.803 0.128 0.000 0.850 151 Q CB 0.212 29.069 28.738 0.198 0.000 0.916 151 Q HN 0.893 nan 8.270 nan 0.000 0.417 152 E N 0.028 120.260 120.200 0.054 0.000 2.108 152 E HA -0.272 4.078 4.350 -0.000 0.000 0.203 152 E C 1.926 178.540 176.600 0.024 0.000 1.022 152 E CA 1.895 58.315 56.400 0.032 0.000 0.823 152 E CB -0.213 29.500 29.700 0.022 0.000 0.744 152 E HN 0.272 nan 8.360 nan 0.000 0.456 153 R N 0.127 120.644 120.500 0.028 0.000 2.061 153 R HA -0.107 4.233 4.340 -0.000 0.000 0.230 153 R C 2.312 178.604 176.300 -0.012 0.000 1.140 153 R CA 1.156 57.261 56.100 0.008 0.000 0.940 153 R CB -0.511 29.801 30.300 0.019 0.000 0.839 153 R HN 0.229 nan 8.270 nan 0.000 0.429 154 L N 1.241 122.470 121.223 0.009 0.000 2.211 154 L HA -0.227 4.113 4.340 -0.000 0.000 0.216 154 L C 1.632 178.491 176.870 -0.019 0.000 1.092 154 L CA 2.293 57.134 54.840 0.002 0.000 0.767 154 L CB -0.721 41.362 42.059 0.040 0.000 0.894 154 L HN 0.308 nan 8.230 nan 0.000 0.437 155 T N -1.280 113.271 114.554 -0.005 0.000 2.812 155 T HA -0.109 4.241 4.350 -0.000 0.000 0.264 155 T C 1.793 176.472 174.700 -0.034 0.000 1.042 155 T CA 1.157 63.255 62.100 -0.004 0.000 1.140 155 T CB -0.177 68.701 68.868 0.016 0.000 0.870 155 T HN 0.413 nan 8.240 nan 0.000 0.445 156 Q N 1.422 121.195 119.800 -0.045 0.000 2.050 156 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 156 Q C 2.477 178.406 176.000 -0.117 0.000 0.980 156 Q CA 1.486 57.254 55.803 -0.059 0.000 0.840 156 Q CB -0.391 28.320 28.738 -0.044 0.000 0.898 156 Q HN 0.673 nan 8.270 nan 0.000 0.424 157 Q N 0.259 119.934 119.800 -0.208 0.000 2.061 157 Q HA -0.122 4.218 4.340 -0.000 0.000 0.204 157 Q C 2.273 178.004 176.000 -0.448 0.000 0.984 157 Q CA 1.166 56.706 55.803 -0.438 0.000 0.846 157 Q CB -0.254 28.030 28.738 -0.756 0.000 0.902 157 Q HN 0.368 nan 8.270 nan 0.000 0.421 158 I N 0.532 120.932 120.570 -0.283 0.000 2.194 158 I HA -0.295 3.875 4.170 -0.000 0.000 0.246 158 I C 2.349 178.464 176.117 -0.004 0.000 1.093 158 I CA 0.777 62.053 61.300 -0.040 0.000 1.355 158 I CB -0.311 37.719 38.000 0.049 0.000 1.046 158 I HN 0.240 nan 8.210 nan 0.000 0.413 159 L N 1.131 122.332 121.223 -0.036 0.000 1.976 159 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 159 L C 2.347 179.215 176.870 -0.003 0.000 1.071 159 L CA 1.973 56.801 54.840 -0.019 0.000 0.746 159 L CB -0.467 41.575 42.059 -0.029 0.000 0.890 159 L HN 0.091 nan 8.230 nan 0.000 0.432 160 I N -0.379 120.179 120.570 -0.020 0.000 2.226 160 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 160 I C 2.610 178.756 176.117 0.049 0.000 1.100 160 I CA 1.118 62.420 61.300 0.003 0.000 1.374 160 I CB -0.749 37.241 38.000 -0.017 0.000 1.057 160 I HN 0.403 nan 8.210 nan 0.000 0.413 161 A N 1.050 123.918 122.820 0.081 0.000 1.908 161 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 161 A C 2.339 180.042 177.584 0.198 0.000 1.181 161 A CA 1.497 53.680 52.037 0.243 0.000 0.627 161 A CB -0.811 18.495 19.000 0.509 0.000 0.818 161 A HN 0.378 nan 8.150 nan 0.000 0.445 162 L N -0.859 120.441 121.223 0.128 0.000 2.027 162 L HA -0.240 4.100 4.340 -0.000 0.000 0.206 162 L C 2.986 179.870 176.870 0.023 0.000 1.074 162 L CA 1.589 56.464 54.840 0.058 0.000 0.745 162 L CB -0.610 41.462 42.059 0.021 0.000 0.898 162 L HN 0.529 nan 8.230 nan 0.000 0.433 163 Q N -0.955 118.866 119.800 0.034 0.000 2.084 163 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 163 Q C 2.114 178.134 176.000 0.033 0.000 0.978 163 Q CA 1.983 57.807 55.803 0.035 0.000 0.844 163 Q CB -0.412 28.348 28.738 0.037 0.000 0.898 163 Q HN 0.440 nan 8.270 nan 0.000 0.426 164 T N 1.655 116.235 114.554 0.044 0.000 2.684 164 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 164 T C 1.910 176.633 174.700 0.037 0.000 1.036 164 T CA 1.036 63.160 62.100 0.040 0.000 1.148 164 T CB -0.204 68.696 68.868 0.053 0.000 0.863 164 T HN 0.157 nan 8.240 nan 0.000 0.436 165 L N 0.114 121.368 121.223 0.052 0.000 2.056 165 L HA 0.024 4.364 4.340 -0.000 0.000 0.207 165 L C 2.396 179.269 176.870 0.004 0.000 1.078 165 L CA 1.051 55.916 54.840 0.042 0.000 0.749 165 L CB -0.421 41.683 42.059 0.074 0.000 0.901 165 L HN 0.228 nan 8.230 nan 0.000 0.433 166 L N -0.545 120.663 121.223 -0.026 0.000 2.291 166 L HA 0.015 4.355 4.340 -0.000 0.000 0.214 166 L C 1.472 178.352 176.870 0.016 0.000 1.120 166 L CA 0.805 55.619 54.840 -0.043 0.000 0.799 166 L CB -0.446 41.540 42.059 -0.121 0.000 0.925 166 L HN 0.523 nan 8.230 nan 0.000 0.446 167 G N -0.002 108.812 108.800 0.023 0.000 2.137 167 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.237 167 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.237 167 G C 0.149 175.075 174.900 0.042 0.000 1.002 167 G CA 0.279 45.398 45.100 0.031 0.000 0.702 167 G HN 0.314 nan 8.290 nan 0.000 0.515 168 T N -0.682 113.905 114.554 0.054 0.000 2.864 168 T HA 0.557 4.907 4.350 -0.000 0.000 0.299 168 T C 0.496 175.238 174.700 0.070 0.000 1.166 168 T CA -0.577 61.564 62.100 0.068 0.000 1.007 168 T CB 1.516 70.450 68.868 0.110 0.000 1.219 168 T HN 0.017 nan 8.240 nan 0.000 0.506 169 N N 0.853 119.592 118.700 0.065 0.000 2.236 169 N HA 0.034 4.774 4.740 -0.000 0.000 0.196 169 N C -0.279 175.297 175.510 0.111 0.000 1.114 169 N CA -0.040 53.051 53.050 0.067 0.000 0.859 169 N CB 0.206 38.717 38.487 0.040 0.000 0.982 169 N HN 0.366 nan 8.380 nan 0.000 0.493 170 N N 1.538 120.316 118.700 0.130 0.000 3.050 170 N HA 0.137 4.877 4.740 -0.000 0.000 0.289 170 N C -0.674 175.122 175.510 0.476 0.000 1.209 170 N CA 0.199 53.360 53.050 0.185 0.000 1.154 170 N CB 0.557 39.049 38.487 0.008 0.000 1.444 170 N HN -0.075 nan 8.380 nan 0.000 0.529 171 V N -0.458 119.716 119.914 0.434 0.000 3.007 171 V HA 0.897 5.017 4.120 -0.000 0.000 0.311 171 V C -0.419 175.557 176.094 -0.197 0.000 1.120 171 V CA -1.184 61.228 62.300 0.187 0.000 0.980 171 V CB 2.082 33.961 31.823 0.094 0.000 1.033 171 V HN 0.362 nan 8.190 nan 0.000 0.429 172 A N 2.423 124.825 122.820 -0.696 0.000 2.455 172 A HA 0.933 5.253 4.320 -0.000 0.000 0.300 172 A C -1.465 175.835 177.584 -0.472 0.000 1.040 172 A CA -0.558 50.935 52.037 -0.907 0.000 0.697 172 A CB 2.058 19.738 19.000 -2.201 0.000 1.265 172 A HN 0.842 nan 8.150 nan 0.000 0.407 173 V N 0.829 120.641 119.914 -0.169 0.000 2.709 173 V HA 0.834 4.954 4.120 -0.000 0.000 0.308 173 V C -0.091 176.085 176.094 0.137 0.000 1.062 173 V CA -0.507 61.814 62.300 0.036 0.000 0.901 173 V CB 1.988 33.818 31.823 0.012 0.000 1.003 173 V HN 1.030 nan 8.190 nan 0.000 0.425 174 S N 4.580 120.380 115.700 0.166 0.000 2.677 174 S HA 0.754 5.224 4.470 -0.000 0.000 0.283 174 S C -1.188 173.444 174.600 0.053 0.000 1.159 174 S CA -0.428 57.839 58.200 0.113 0.000 1.001 174 S CB 0.804 64.064 63.200 0.100 0.000 1.032 174 S HN 0.569 nan 8.310 nan 0.000 0.487 175 I N 3.498 124.092 120.570 0.039 0.000 2.433 175 I HA 0.406 4.576 4.170 -0.000 0.000 0.292 175 I C -0.799 175.327 176.117 0.015 0.000 1.001 175 I CA -0.659 60.656 61.300 0.024 0.000 1.119 175 I CB 2.023 40.040 38.000 0.029 0.000 1.289 175 I HN 0.601 nan 8.210 nan 0.000 0.438 176 D N 5.432 125.831 120.400 -0.001 0.000 2.425 176 D HA 0.720 5.360 4.640 -0.000 0.000 0.240 176 D C -0.957 175.336 176.300 -0.011 0.000 1.080 176 D CA -0.099 53.896 54.000 -0.007 0.000 0.836 176 D CB 1.318 42.100 40.800 -0.029 0.000 1.125 176 D HN 0.678 nan 8.370 nan 0.000 0.525 177 A N 2.504 125.327 122.820 0.004 0.000 2.566 177 A HA 0.709 5.029 4.320 -0.000 0.000 0.292 177 A C -1.505 176.071 177.584 -0.013 0.000 1.112 177 A CA -0.678 51.338 52.037 -0.034 0.000 0.707 177 A CB 1.786 20.727 19.000 -0.099 0.000 1.302 177 A HN 0.374 nan 8.150 nan 0.000 0.409 178 V N 2.344 122.210 119.914 -0.080 0.000 2.409 178 V HA 0.366 4.486 4.120 -0.000 0.000 0.291 178 V C -0.721 175.283 176.094 -0.150 0.000 1.020 178 V CA -0.469 61.784 62.300 -0.078 0.000 0.848 178 V CB 1.275 33.010 31.823 -0.146 0.000 0.990 178 V HN 0.852 nan 8.190 nan 0.000 0.430 179 H N 5.276 124.287 119.070 -0.098 0.000 2.594 179 H HA 0.208 4.764 4.556 -0.000 0.000 0.304 179 H C -0.169 175.100 175.328 -0.098 0.000 1.068 179 H CA -0.230 55.801 56.048 -0.028 0.000 1.308 179 H CB 1.325 31.085 29.762 -0.003 0.000 1.409 179 H HN 0.642 nan 8.280 nan 0.000 0.460 180 Y N 1.658 122.001 120.300 0.073 0.000 2.574 180 Y HA -0.209 4.341 4.550 -0.000 0.000 0.294 180 Y C 2.526 178.445 175.900 0.031 0.000 1.142 180 Y CA 1.117 59.241 58.100 0.040 0.000 1.314 180 Y CB 0.277 38.746 38.460 0.016 0.000 0.991 180 Y HN 0.553 nan 8.280 nan 0.000 0.555 181 S N -2.026 113.758 115.700 0.140 0.000 2.650 181 S HA 0.046 4.516 4.470 -0.000 0.000 0.219 181 S C 1.129 175.723 174.600 -0.011 0.000 0.960 181 S CA 0.581 58.791 58.200 0.016 0.000 0.925 181 S CB -0.418 62.803 63.200 0.035 0.000 0.775 181 S HN 0.133 nan 8.310 nan 0.000 0.525 182 V N 0.132 120.047 119.914 0.003 0.000 3.350 182 V HA 0.287 4.407 4.120 -0.000 0.000 0.246 182 V C 2.213 178.271 176.094 -0.060 0.000 1.363 182 V CA 0.539 62.822 62.300 -0.029 0.000 1.162 182 V CB 0.209 32.014 31.823 -0.030 0.000 0.947 182 V HN 0.433 nan 8.190 nan 0.000 0.454 183 K N 1.469 121.802 120.400 -0.111 0.000 2.128 183 K HA 0.175 4.495 4.320 -0.000 0.000 0.202 183 K C 1.395 177.957 176.600 -0.063 0.000 1.050 183 K CA 1.266 57.463 56.287 -0.151 0.000 0.966 183 K CB 0.161 32.437 32.500 -0.375 0.000 0.759 183 K HN 0.375 nan 8.250 nan 0.000 0.454 184 A N 1.336 124.159 122.820 0.005 0.000 2.637 184 A HA 0.272 4.592 4.320 -0.000 0.000 0.293 184 A C -0.188 177.418 177.584 0.037 0.000 1.216 184 A CA -0.515 51.560 52.037 0.065 0.000 0.956 184 A CB 0.140 19.247 19.000 0.178 0.000 1.174 184 A HN 0.234 nan 8.150 nan 0.000 0.525 185 R N -1.470 119.031 120.500 0.002 0.000 2.664 185 R HA 0.459 4.799 4.340 -0.000 0.000 0.260 185 R C 0.513 176.793 176.300 -0.033 0.000 1.062 185 R CA 0.411 56.498 56.100 -0.021 0.000 0.902 185 R CB 0.520 30.786 30.300 -0.056 0.000 1.258 185 R HN 1.204 nan 8.270 nan 0.000 0.465 186 G N 3.335 112.121 108.800 -0.024 0.000 2.559 186 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.282 186 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.282 186 G C 0.790 175.685 174.900 -0.009 0.000 1.177 186 G CA 0.371 45.463 45.100 -0.013 0.000 0.960 186 G HN 0.566 nan 8.290 nan 0.000 0.540 187 I N 2.165 122.728 120.570 -0.011 0.000 2.830 187 I HA 0.043 4.213 4.170 -0.000 0.000 0.263 187 I C 1.417 177.524 176.117 -0.016 0.000 1.230 187 I CA 1.158 62.451 61.300 -0.013 0.000 1.480 187 I CB -0.353 37.638 38.000 -0.016 0.000 1.095 187 I HN 0.483 nan 8.210 nan 0.000 0.455 188 R N 1.808 122.296 120.500 -0.020 0.000 3.188 188 R HA -0.194 4.146 4.340 -0.000 0.000 0.247 188 R C -0.300 175.984 176.300 -0.027 0.000 0.918 188 R CA 0.295 56.383 56.100 -0.021 0.000 0.629 188 R CB -1.840 28.454 30.300 -0.009 0.000 1.087 188 R HN 0.350 nan 8.270 nan 0.000 0.462 189 D N 0.064 120.441 120.400 -0.039 0.000 2.365 189 D HA 0.247 4.887 4.640 -0.000 0.000 0.237 189 D C 1.014 177.281 176.300 -0.056 0.000 1.190 189 D CA 0.513 54.489 54.000 -0.041 0.000 0.867 189 D CB 1.011 41.786 40.800 -0.042 0.000 1.050 189 D HN 0.421 nan 8.370 nan 0.000 0.491 190 A N 2.907 125.702 122.820 -0.043 0.000 2.119 190 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 190 A C 1.847 179.402 177.584 -0.049 0.000 1.153 190 A CA 1.633 53.643 52.037 -0.045 0.000 0.692 190 A CB -0.054 18.933 19.000 -0.022 0.000 0.799 190 A HN 0.636 nan 8.150 nan 0.000 0.458 191 T N -3.145 111.385 114.554 -0.041 0.000 2.999 191 T HA 0.149 4.499 4.350 -0.000 0.000 0.247 191 T C 1.209 175.885 174.700 -0.040 0.000 1.012 191 T CA 0.689 62.768 62.100 -0.035 0.000 1.048 191 T CB -0.874 67.981 68.868 -0.022 0.000 1.020 191 T HN 0.609 nan 8.240 nan 0.000 0.478 192 S N 1.640 117.315 115.700 -0.042 0.000 2.559 192 S HA 0.496 4.966 4.470 -0.000 0.000 0.282 192 S C -0.019 174.559 174.600 -0.037 0.000 1.336 192 S CA -0.178 58.000 58.200 -0.037 0.000 1.037 192 S CB 0.104 63.281 63.200 -0.038 0.000 0.853 192 S HN 1.250 nan 8.310 nan 0.000 0.523 193 A N 2.430 125.238 122.820 -0.021 0.000 2.589 193 A HA 0.672 4.992 4.320 -0.000 0.000 0.296 193 A C -0.301 177.289 177.584 0.010 0.000 1.062 193 A CA -0.871 51.164 52.037 -0.003 0.000 0.686 193 A CB 1.427 20.417 19.000 -0.016 0.000 1.282 193 A HN 0.869 nan 8.150 nan 0.000 0.404 194 T N 1.611 116.194 114.554 0.047 0.000 2.895 194 T HA 0.734 5.084 4.350 -0.000 0.000 0.283 194 T C -0.471 174.253 174.700 0.040 0.000 1.014 194 T CA -0.246 61.880 62.100 0.043 0.000 1.037 194 T CB 1.453 70.364 68.868 0.071 0.000 1.006 194 T HN 0.650 nan 8.240 nan 0.000 0.468 195 T N 2.383 116.951 114.554 0.022 0.000 2.965 195 T HA 0.540 4.890 4.350 -0.000 0.000 0.306 195 T C -0.026 174.687 174.700 0.022 0.000 0.991 195 T CA -0.927 61.183 62.100 0.016 0.000 1.001 195 T CB 1.070 69.936 68.868 -0.004 0.000 0.984 195 T HN 0.762 nan 8.240 nan 0.000 0.446 196 T N -0.134 114.440 114.554 0.033 0.000 2.925 196 T HA 0.864 5.214 4.350 -0.000 0.000 0.285 196 T C -0.115 174.612 174.700 0.045 0.000 1.021 196 T CA -0.879 61.243 62.100 0.036 0.000 1.042 196 T CB 1.852 70.744 68.868 0.040 0.000 1.037 196 T HN 0.670 nan 8.240 nan 0.000 0.481 197 T N -1.057 113.528 114.554 0.053 0.000 3.041 197 T HA 0.616 4.966 4.350 -0.000 0.000 0.321 197 T C -1.166 173.572 174.700 0.064 0.000 1.184 197 T CA -0.763 61.385 62.100 0.079 0.000 1.050 197 T CB 1.478 70.421 68.868 0.123 0.000 1.159 197 T HN 0.644 nan 8.240 nan 0.000 0.469 198 S N 3.355 119.084 115.700 0.048 0.000 2.596 198 S HA 0.611 5.081 4.470 -0.000 0.000 0.318 198 S C -0.476 174.113 174.600 -0.019 0.000 1.097 198 S CA -0.860 57.350 58.200 0.017 0.000 1.080 198 S CB 0.646 63.846 63.200 0.001 0.000 0.991 198 S HN 0.733 nan 8.310 nan 0.000 0.471 199 L N 2.741 123.963 121.223 -0.001 0.000 2.296 199 L HA 0.784 5.124 4.340 -0.000 0.000 0.286 199 L C 0.646 177.537 176.870 0.034 0.000 1.023 199 L CA -0.686 54.142 54.840 -0.019 0.000 0.812 199 L CB 1.380 43.466 42.059 0.046 0.000 1.223 199 L HN 0.741 nan 8.230 nan 0.000 0.421 200 G N 0.741 109.580 108.800 0.065 0.000 2.454 200 G HA2 0.629 4.589 3.960 -0.000 0.000 0.329 200 G HA3 0.629 4.589 3.960 -0.000 0.000 0.329 200 G C 0.200 175.197 174.900 0.162 0.000 1.177 200 G CA -0.003 45.156 45.100 0.099 0.000 0.951 200 G HN 0.919 nan 8.290 nan 0.000 0.485 201 G N -0.192 108.655 108.800 0.077 0.000 2.582 201 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.288 201 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.288 201 G C 1.351 176.234 174.900 -0.028 0.000 1.247 201 G CA 0.463 45.576 45.100 0.022 0.000 0.972 201 G HN 1.134 nan 8.290 nan 0.000 0.557 202 L N -0.654 120.483 121.223 -0.144 0.000 2.081 202 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 202 L C 2.879 179.640 176.870 -0.182 0.000 1.080 202 L CA 2.020 56.735 54.840 -0.208 0.000 0.754 202 L CB -0.553 41.302 42.059 -0.340 0.000 0.893 202 L HN 0.428 nan 8.230 nan 0.000 0.433 203 F N 0.150 120.058 119.950 -0.071 0.000 2.411 203 F HA -0.235 4.292 4.527 -0.000 0.000 0.299 203 F C 2.451 178.215 175.800 -0.060 0.000 1.077 203 F CA 1.469 59.409 58.000 -0.100 0.000 1.439 203 F CB -0.454 38.414 39.000 -0.218 0.000 1.085 203 F HN 0.091 nan 8.300 nan 0.000 0.564 204 K N -0.630 119.827 120.400 0.095 0.000 2.380 204 K HA 0.004 4.324 4.320 -0.000 0.000 0.200 204 K C 2.170 178.778 176.600 0.014 0.000 1.201 204 K CA 0.843 57.165 56.287 0.058 0.000 0.916 204 K CB 0.110 32.641 32.500 0.051 0.000 1.187 204 K HN 0.158 nan 8.250 nan 0.000 0.498 205 S N -0.249 115.445 115.700 -0.010 0.000 2.425 205 S HA 0.018 4.488 4.470 -0.000 0.000 0.225 205 S C 1.025 175.598 174.600 -0.045 0.000 1.024 205 S CA 0.037 58.221 58.200 -0.027 0.000 0.951 205 S CB 0.145 63.327 63.200 -0.030 0.000 0.796 205 S HN 0.096 nan 8.310 nan 0.000 0.498 206 S N 1.415 117.076 115.700 -0.065 0.000 2.399 206 S HA 0.305 4.775 4.470 -0.000 0.000 0.301 206 S C 0.866 175.416 174.600 -0.083 0.000 1.093 206 S CA -0.623 57.531 58.200 -0.077 0.000 1.077 206 S CB 1.164 64.300 63.200 -0.106 0.000 0.980 206 S HN 0.397 nan 8.310 nan 0.000 0.494 207 Q N 5.152 124.894 119.800 -0.097 0.000 2.077 207 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 207 Q C 1.745 177.627 176.000 -0.196 0.000 0.989 207 Q CA 2.708 58.408 55.803 -0.171 0.000 0.853 207 Q CB -0.482 28.172 28.738 -0.141 0.000 0.907 207 Q HN 0.865 nan 8.270 nan 0.000 0.418 208 N N -1.304 117.339 118.700 -0.095 0.000 2.013 208 N HA -0.146 4.594 4.740 -0.000 0.000 0.195 208 N C 1.494 177.007 175.510 0.005 0.000 1.051 208 N CA 2.540 55.569 53.050 -0.035 0.000 0.851 208 N CB -0.768 37.708 38.487 -0.019 0.000 1.044 208 N HN 0.320 nan 8.380 nan 0.000 0.422 209 T N 0.709 115.252 114.554 -0.019 0.000 2.665 209 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 209 T C 1.817 176.615 174.700 0.163 0.000 1.035 209 T CA 1.578 63.683 62.100 0.010 0.000 1.151 209 T CB -0.427 68.338 68.868 -0.172 0.000 0.862 209 T HN 0.359 nan 8.240 nan 0.000 0.438 210 R N 0.436 121.006 120.500 0.118 0.000 2.122 210 R HA -0.219 4.121 4.340 -0.000 0.000 0.236 210 R C 2.237 178.756 176.300 0.364 0.000 1.129 210 R CA 2.290 58.529 56.100 0.231 0.000 0.925 210 R CB -0.561 29.776 30.300 0.062 0.000 0.850 210 R HN 0.638 nan 8.270 nan 0.000 0.431 211 H N -0.665 118.510 119.070 0.175 0.000 2.423 211 H HA -0.052 4.504 4.556 -0.000 0.000 0.297 211 H C 2.062 177.477 175.328 0.145 0.000 1.075 211 H CA 0.963 57.092 56.048 0.136 0.000 1.342 211 H CB 0.115 29.927 29.762 0.082 0.000 1.395 211 H HN 0.483 nan 8.280 nan 0.000 0.530 212 E N 0.221 120.593 120.200 0.287 0.000 2.160 212 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 212 E C 1.533 178.301 176.600 0.279 0.000 0.991 212 E CA 0.909 57.446 56.400 0.229 0.000 0.810 212 E CB 0.020 29.837 29.700 0.196 0.000 0.742 212 E HN 0.361 nan 8.360 nan 0.000 0.466 213 F N 0.778 120.844 119.950 0.193 0.000 2.085 213 F HA -0.037 4.490 4.527 -0.000 0.000 0.284 213 F C 1.960 177.819 175.800 0.097 0.000 1.127 213 F CA 0.893 58.987 58.000 0.157 0.000 1.164 213 F CB -0.583 38.528 39.000 0.186 0.000 1.035 213 F HN -0.148 nan 8.300 nan 0.000 0.481 214 L N 0.751 121.995 121.223 0.034 0.000 2.151 214 L HA -0.309 4.031 4.340 -0.000 0.000 0.215 214 L C 2.741 179.509 176.870 -0.170 0.000 1.084 214 L CA 1.918 56.672 54.840 -0.143 0.000 0.764 214 L CB -0.761 41.365 42.059 0.112 0.000 0.891 214 L HN 0.286 nan 8.230 nan 0.000 0.435 215 R N 0.600 121.060 120.500 -0.067 0.000 2.062 215 R HA -0.100 4.240 4.340 -0.000 0.000 0.229 215 R C 1.951 178.196 176.300 -0.093 0.000 1.128 215 R CA 1.283 57.342 56.100 -0.069 0.000 0.960 215 R CB -0.221 30.079 30.300 0.000 0.000 0.855 215 R HN 0.295 nan 8.270 nan 0.000 0.432 216 A N 1.303 124.089 122.820 -0.057 0.000 2.250 216 A HA 0.187 4.507 4.320 -0.000 0.000 0.208 216 A C 0.213 177.732 177.584 -0.107 0.000 1.254 216 A CA 0.043 52.100 52.037 0.034 0.000 0.858 216 A CB -0.187 18.862 19.000 0.082 0.000 0.820 216 A HN 0.121 nan 8.150 nan 0.000 0.484 217 V N -0.608 119.114 119.914 -0.319 0.000 2.834 217 V HA 0.489 4.609 4.120 -0.000 0.000 0.313 217 V C 0.783 176.612 176.094 -0.442 0.000 1.060 217 V CA -1.114 60.958 62.300 -0.381 0.000 0.989 217 V CB 1.171 32.722 31.823 -0.453 0.000 1.041 217 V HN 0.592 nan 8.190 nan 0.000 0.459 218 R N 2.424 122.731 120.500 -0.321 0.000 2.496 218 R HA -0.126 4.214 4.340 -0.000 0.000 0.326 218 R C -1.126 174.935 176.300 -0.398 0.000 1.032 218 R CA 0.223 56.160 56.100 -0.270 0.000 0.827 218 R CB -1.056 29.115 30.300 -0.214 0.000 2.368 218 R HN 0.902 nan 8.270 nan 0.000 0.490 219 H N 1.497 120.552 119.070 -0.025 0.000 2.690 219 H HA 0.320 4.876 4.556 -0.000 0.000 0.368 219 H C -0.469 174.887 175.328 0.046 0.000 1.150 219 H CA -0.567 55.489 56.048 0.012 0.000 1.174 219 H CB 1.761 31.525 29.762 0.003 0.000 1.684 219 H HN 0.331 nan 8.280 nan 0.000 0.538 220 H N 3.406 122.548 119.070 0.121 0.000 2.595 220 H HA 0.211 4.767 4.556 -0.000 0.000 0.313 220 H C -0.205 175.152 175.328 0.048 0.000 1.023 220 H CA -0.356 55.727 56.048 0.059 0.000 1.218 220 H CB 0.066 29.849 29.762 0.035 0.000 1.403 220 H HN 0.748 nan 8.280 nan 0.000 0.477 221 N N 0.000 118.888 118.700 0.313 0.000 1.763 221 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 221 N CA 0.000 53.166 53.050 0.194 0.000 0.885 221 N CB 0.000 38.607 38.487 0.200 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667