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 1a8r_1_L DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC ESHFVTIDGK 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 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.107 63.100 0.011 0.000 0.800 1 P CB 0.000 31.705 31.700 0.008 0.000 0.726 2 S N -0.655 115.053 115.700 0.013 0.000 2.862 2 S HA 0.500 4.970 4.470 0.000 0.000 0.300 2 S C -1.526 173.082 174.600 0.014 0.000 1.240 2 S CA -0.739 57.469 58.200 0.013 0.000 1.025 2 S CB -0.136 63.067 63.200 0.005 0.000 1.340 2 S HN 0.078 nan 8.310 nan 0.000 0.544 3 L N 2.884 124.111 121.223 0.007 0.000 2.439 3 L HA 0.361 4.701 4.340 0.000 0.000 0.269 3 L C 0.991 177.849 176.870 -0.020 0.000 1.179 3 L CA -0.381 54.459 54.840 -0.001 0.000 0.828 3 L CB 0.770 42.811 42.059 -0.030 0.000 1.106 3 L HN 0.808 nan 8.230 nan 0.000 0.467 4 S N 1.782 117.471 115.700 -0.018 0.000 2.617 4 S HA 0.121 4.591 4.470 0.000 0.000 0.259 4 S C 0.872 175.436 174.600 -0.060 0.000 1.301 4 S CA -0.539 57.649 58.200 -0.019 0.000 0.984 4 S CB 0.999 64.210 63.200 0.020 0.000 0.954 4 S HN 0.610 nan 8.310 nan 0.000 0.572 5 K N 0.703 121.078 120.400 -0.042 0.000 2.026 5 K HA -0.143 4.177 4.320 0.000 0.000 0.208 5 K C 2.156 178.701 176.600 -0.092 0.000 1.048 5 K CA 1.928 58.182 56.287 -0.055 0.000 0.929 5 K CB -0.359 32.123 32.500 -0.029 0.000 0.713 5 K HN 0.636 nan 8.250 nan 0.000 0.439 6 E N 0.872 121.025 120.200 -0.078 0.000 2.051 6 E HA -0.178 4.172 4.350 0.000 0.000 0.192 6 E C 1.960 178.314 176.600 -0.411 0.000 0.991 6 E CA 1.430 57.764 56.400 -0.110 0.000 0.799 6 E CB -0.340 29.407 29.700 0.077 0.000 0.748 6 E HN 0.339 nan 8.360 nan 0.000 0.449 7 A N 1.190 123.654 122.820 -0.592 0.000 1.892 7 A HA -0.199 4.121 4.320 0.000 0.000 0.218 7 A C 2.390 179.649 177.584 -0.541 0.000 1.188 7 A CA 2.278 53.785 52.037 -0.883 0.000 0.631 7 A CB -1.088 17.684 19.000 -0.381 0.000 0.822 7 A HN 0.299 nan 8.150 nan 0.000 0.447 8 A N -0.271 122.358 122.820 -0.319 0.000 1.851 8 A HA -0.092 4.228 4.320 0.000 0.000 0.216 8 A C 2.223 179.683 177.584 -0.207 0.000 1.195 8 A CA 1.609 53.510 52.037 -0.227 0.000 0.622 8 A CB -0.775 18.141 19.000 -0.140 0.000 0.831 8 A HN 0.481 nan 8.150 nan 0.000 0.444 9 L N -0.588 120.533 121.223 -0.170 0.000 1.990 9 L HA -0.216 4.124 4.340 0.000 0.000 0.213 9 L C 2.618 179.428 176.870 -0.100 0.000 1.072 9 L CA 1.589 56.359 54.840 -0.117 0.000 0.755 9 L CB -0.778 41.234 42.059 -0.077 0.000 0.889 9 L HN 0.275 nan 8.230 nan 0.000 0.432 10 V N -0.498 119.354 119.914 -0.103 0.000 2.252 10 V HA -0.368 3.752 4.120 0.000 0.000 0.249 10 V C 2.540 178.683 176.094 0.082 0.000 1.056 10 V CA 2.329 64.653 62.300 0.040 0.000 1.022 10 V CB -0.802 31.090 31.823 0.114 0.000 0.641 10 V HN 0.546 nan 8.190 nan 0.000 0.445 11 H N 0.502 119.426 119.070 -0.244 0.000 2.352 11 H HA -0.168 4.388 4.556 0.000 0.000 0.299 11 H C 2.219 177.453 175.328 -0.156 0.000 1.097 11 H CA 2.324 58.171 56.048 -0.335 0.000 1.311 11 H CB -0.157 29.062 29.762 -0.905 0.000 1.377 11 H HN 0.580 nan 8.280 nan 0.000 0.504 12 E N -0.033 119.987 120.200 -0.300 0.000 2.017 12 E HA -0.164 4.186 4.350 0.000 0.000 0.193 12 E C 2.486 178.986 176.600 -0.167 0.000 0.997 12 E CA 1.055 57.279 56.400 -0.293 0.000 0.804 12 E CB -0.280 29.305 29.700 -0.191 0.000 0.757 12 E HN 0.569 nan 8.360 nan 0.000 0.448 13 A N 1.361 124.131 122.820 -0.084 0.000 1.892 13 A HA -0.230 4.090 4.320 0.000 0.000 0.218 13 A C 2.248 179.820 177.584 -0.019 0.000 1.188 13 A CA 1.484 53.499 52.037 -0.036 0.000 0.631 13 A CB -0.885 18.113 19.000 -0.003 0.000 0.822 13 A HN 0.157 nan 8.150 nan 0.000 0.447 14 L N -0.670 120.567 121.223 0.024 0.000 2.046 14 L HA -0.166 4.174 4.340 0.000 0.000 0.208 14 L C 2.544 179.426 176.870 0.020 0.000 1.077 14 L CA 1.217 56.090 54.840 0.055 0.000 0.747 14 L CB -0.709 41.457 42.059 0.178 0.000 0.896 14 L HN 0.264 nan 8.230 nan 0.000 0.432 15 V N 0.228 120.119 119.914 -0.039 0.000 2.343 15 V HA -0.295 3.825 4.120 0.000 0.000 0.247 15 V C 2.800 178.860 176.094 -0.058 0.000 1.051 15 V CA 1.780 64.039 62.300 -0.070 0.000 1.036 15 V CB -0.930 30.767 31.823 -0.209 0.000 0.654 15 V HN 0.480 nan 8.190 nan 0.000 0.451 16 A N 0.259 123.037 122.820 -0.070 0.000 1.883 16 A HA -0.227 4.093 4.320 0.000 0.000 0.217 16 A C 2.204 179.770 177.584 -0.031 0.000 1.186 16 A CA 1.925 53.931 52.037 -0.052 0.000 0.624 16 A CB -0.452 18.516 19.000 -0.053 0.000 0.822 16 A HN 0.457 nan 8.150 nan 0.000 0.444 17 R N -0.920 119.566 120.500 -0.022 0.000 2.313 17 R HA 0.239 4.579 4.340 0.000 0.000 0.199 17 R C 1.264 177.559 176.300 -0.008 0.000 0.958 17 R CA 0.541 56.632 56.100 -0.014 0.000 1.047 17 R CB -0.815 29.477 30.300 -0.014 0.000 0.955 17 R HN 0.804 nan 8.270 nan 0.000 0.481 18 G N 0.411 109.208 108.800 -0.005 0.000 2.225 18 G HA2 -0.278 3.682 3.960 0.000 0.000 0.267 18 G HA3 -0.278 3.682 3.960 0.000 0.000 0.267 18 G C 0.493 175.401 174.900 0.012 0.000 1.024 18 G CA 0.427 45.529 45.100 0.003 0.000 0.784 18 G HN 0.407 nan 8.290 nan 0.000 0.507 19 L N -0.587 120.646 121.223 0.017 0.000 2.607 19 L HA 0.220 4.560 4.340 0.000 0.000 0.228 19 L C 1.243 178.143 176.870 0.050 0.000 1.123 19 L CA -0.259 54.592 54.840 0.017 0.000 0.890 19 L CB 0.008 42.062 42.059 -0.008 0.000 1.103 19 L HN 0.171 nan 8.230 nan 0.000 0.468 20 E N 1.123 121.377 120.200 0.089 0.000 2.415 20 E HA 0.028 4.378 4.350 0.000 0.000 0.262 20 E C -0.017 176.642 176.600 0.099 0.000 1.038 20 E CA 0.247 56.735 56.400 0.148 0.000 0.921 20 E CB 0.779 30.604 29.700 0.208 0.000 0.950 20 E HN -0.000 nan 8.360 nan 0.000 0.438 21 T N 4.608 119.226 114.554 0.107 0.000 2.916 21 T HA 0.115 4.465 4.350 0.000 0.000 0.303 21 T C -2.160 172.561 174.700 0.035 0.000 1.025 21 T CA -0.980 61.150 62.100 0.049 0.000 1.142 21 T CB 0.236 69.118 68.868 0.024 0.000 0.947 21 T HN 0.129 nan 8.240 nan 0.000 0.544 22 P HA 0.138 nan 4.420 nan 0.000 0.248 22 P C -0.958 176.337 177.300 -0.010 0.000 1.254 22 P CA 0.036 63.138 63.100 0.002 0.000 1.252 22 P CB -0.134 31.559 31.700 -0.010 0.000 1.465 23 L N 3.359 124.589 121.223 0.012 0.000 2.386 23 L HA 0.483 4.823 4.340 0.000 0.000 0.271 23 L C -0.168 176.714 176.870 0.019 0.000 0.993 23 L CA -0.818 54.024 54.840 0.005 0.000 0.819 23 L CB 1.784 43.852 42.059 0.015 0.000 1.294 23 L HN 0.066 nan 8.230 nan 0.000 0.414 24 R N 4.041 124.544 120.500 0.006 0.000 2.404 24 R HA 0.539 4.879 4.340 0.000 0.000 0.291 24 R C -2.187 174.120 176.300 0.011 0.000 1.025 24 R CA -1.599 54.505 56.100 0.006 0.000 0.991 24 R CB 0.367 30.663 30.300 -0.006 0.000 1.053 24 R HN 0.500 nan 8.270 nan 0.000 0.479 25 P HA 0.045 nan 4.420 nan 0.000 0.268 25 P C -2.384 174.912 177.300 -0.006 0.000 1.208 25 P CA -0.919 62.189 63.100 0.013 0.000 0.777 25 P CB 0.067 31.773 31.700 0.010 0.000 0.875 26 P HA -0.067 nan 4.420 nan 0.000 0.250 26 P C 0.765 178.036 177.300 -0.048 0.000 1.198 26 P CA 0.437 63.535 63.100 -0.003 0.000 1.118 26 P CB -0.125 31.584 31.700 0.015 0.000 1.208 27 V N 1.998 121.856 119.914 -0.092 0.000 2.407 27 V HA -0.168 3.952 4.120 0.000 0.000 0.248 27 V C 0.690 176.505 176.094 -0.465 0.000 1.055 27 V CA 1.533 63.675 62.300 -0.263 0.000 1.049 27 V CB -1.003 30.666 31.823 -0.257 0.000 0.662 27 V HN 0.594 nan 8.190 nan 0.000 0.455 28 H N -1.849 117.234 119.070 0.021 0.000 2.954 28 H HA 0.338 4.894 4.556 0.000 0.000 0.361 28 H C -0.603 174.738 175.328 0.022 0.000 1.122 28 H CA -0.606 55.454 56.048 0.020 0.000 1.217 28 H CB 1.234 31.009 29.762 0.021 0.000 1.776 28 H HN 0.167 nan 8.280 nan 0.000 0.533 29 E N 3.249 123.538 120.200 0.149 0.000 2.346 29 E HA 0.059 4.409 4.350 0.000 0.000 0.317 29 E C -0.456 176.193 176.600 0.080 0.000 1.404 29 E CA -0.176 56.278 56.400 0.090 0.000 1.534 29 E CB 0.345 30.084 29.700 0.065 0.000 1.309 29 E HN 0.308 nan 8.360 nan 0.000 0.499 30 M N 1.899 121.552 119.600 0.089 0.000 2.188 30 M HA 0.088 4.568 4.480 0.000 0.000 0.357 30 M C 0.003 176.333 176.300 0.050 0.000 1.204 30 M CA -0.473 54.863 55.300 0.060 0.000 1.095 30 M CB 0.864 33.501 32.600 0.062 0.000 1.604 30 M HN 0.078 nan 8.290 nan 0.000 0.464 31 D N 3.087 123.509 120.400 0.037 0.000 2.455 31 D HA -0.048 4.592 4.640 0.000 0.000 0.241 31 D C 0.412 176.734 176.300 0.036 0.000 1.138 31 D CA 0.307 54.327 54.000 0.034 0.000 0.877 31 D CB 0.764 41.580 40.800 0.026 0.000 1.187 31 D HN 0.742 nan 8.370 nan 0.000 0.451 32 N N 2.825 121.546 118.700 0.036 0.000 2.132 32 N HA -0.227 4.513 4.740 0.000 0.000 0.191 32 N C 1.286 176.813 175.510 0.028 0.000 1.015 32 N CA 1.466 54.538 53.050 0.035 0.000 0.864 32 N CB -0.024 38.481 38.487 0.031 0.000 1.006 32 N HN 0.587 nan 8.380 nan 0.000 0.430 33 E N -0.577 119.637 120.200 0.023 0.000 2.118 33 E HA -0.149 4.201 4.350 0.000 0.000 0.195 33 E C 1.570 178.182 176.600 0.021 0.000 0.992 33 E CA 1.542 57.953 56.400 0.019 0.000 0.804 33 E CB -0.174 29.541 29.700 0.024 0.000 0.741 33 E HN 0.430 nan 8.360 nan 0.000 0.458 34 T N 0.606 115.175 114.554 0.026 0.000 2.812 34 T HA -0.075 4.275 4.350 0.000 0.000 0.264 34 T C 1.788 176.510 174.700 0.037 0.000 1.042 34 T CA 0.750 62.865 62.100 0.026 0.000 1.140 34 T CB -0.083 68.799 68.868 0.023 0.000 0.870 34 T HN 0.106 nan 8.240 nan 0.000 0.445 35 R N 1.156 121.685 120.500 0.047 0.000 2.070 35 R HA -0.028 4.312 4.340 0.000 0.000 0.233 35 R C 2.615 178.955 176.300 0.066 0.000 1.137 35 R CA 1.274 57.415 56.100 0.069 0.000 0.945 35 R CB -0.181 30.165 30.300 0.076 0.000 0.845 35 R HN 0.359 nan 8.270 nan 0.000 0.430 36 K N 0.371 120.791 120.400 0.034 0.000 2.063 36 K HA -0.145 4.175 4.320 0.000 0.000 0.208 36 K C 2.285 178.881 176.600 -0.007 0.000 1.048 36 K CA 1.987 58.270 56.287 -0.007 0.000 0.928 36 K CB -0.151 32.305 32.500 -0.073 0.000 0.713 36 K HN 0.239 nan 8.250 nan 0.000 0.442 37 S N 1.402 117.107 115.700 0.008 0.000 2.383 37 S HA -0.102 4.368 4.470 0.000 0.000 0.227 37 S C 2.095 176.700 174.600 0.009 0.000 1.026 37 S CA 0.843 59.051 58.200 0.013 0.000 0.981 37 S CB -0.565 62.646 63.200 0.018 0.000 0.818 37 S HN 0.166 nan 8.310 nan 0.000 0.472 38 L N 0.880 122.118 121.223 0.026 0.000 2.027 38 L HA -0.001 4.339 4.340 0.000 0.000 0.206 38 L C 2.661 179.584 176.870 0.087 0.000 1.074 38 L CA 1.256 56.108 54.840 0.020 0.000 0.745 38 L CB -0.625 41.482 42.059 0.081 0.000 0.898 38 L HN 0.282 nan 8.230 nan 0.000 0.433 39 I N 0.062 120.737 120.570 0.176 0.000 2.163 39 I HA -0.320 3.850 4.170 0.000 0.000 0.243 39 I C 2.850 179.064 176.117 0.163 0.000 1.085 39 I CA 1.287 62.738 61.300 0.251 0.000 1.347 39 I CB -0.542 37.587 38.000 0.215 0.000 1.044 39 I HN 0.224 nan 8.210 nan 0.000 0.408 40 A N 1.046 123.905 122.820 0.065 0.000 1.948 40 A HA -0.186 4.134 4.320 0.000 0.000 0.220 40 A C 2.416 180.017 177.584 0.028 0.000 1.177 40 A CA 2.115 54.171 52.037 0.032 0.000 0.636 40 A CB -1.481 17.527 19.000 0.014 0.000 0.815 40 A HN 0.500 nan 8.150 nan 0.000 0.449 41 G N -1.186 107.603 108.800 -0.020 0.000 2.433 41 G HA2 -0.277 3.683 3.960 0.000 0.000 0.216 41 G HA3 -0.277 3.683 3.960 0.000 0.000 0.216 41 G C 1.488 176.347 174.900 -0.068 0.000 1.186 41 G CA 1.097 46.145 45.100 -0.086 0.000 0.779 41 G HN 0.663 nan 8.290 nan 0.000 0.543 42 H N -0.072 119.025 119.070 0.046 0.000 2.319 42 H HA -0.068 4.488 4.556 0.000 0.000 0.297 42 H C 2.804 178.164 175.328 0.054 0.000 1.097 42 H CA 1.580 57.659 56.048 0.051 0.000 1.285 42 H CB -0.247 29.555 29.762 0.066 0.000 1.368 42 H HN 0.193 nan 8.280 nan 0.000 0.495 43 M N 0.220 119.928 119.600 0.180 0.000 2.159 43 M HA -0.113 4.367 4.480 0.000 0.000 0.263 43 M C 2.329 178.673 176.300 0.073 0.000 1.063 43 M CA 1.144 56.514 55.300 0.117 0.000 1.110 43 M CB -1.276 31.373 32.600 0.082 0.000 1.374 43 M HN 0.159 nan 8.290 nan 0.000 0.411 44 T N 0.460 115.045 114.554 0.053 0.000 2.720 44 T HA -0.133 4.217 4.350 0.000 0.000 0.268 44 T C 1.789 176.510 174.700 0.035 0.000 1.037 44 T CA 1.186 63.305 62.100 0.033 0.000 1.144 44 T CB -0.074 68.804 68.868 0.016 0.000 0.864 44 T HN 0.323 nan 8.240 nan 0.000 0.444 45 E N 0.882 121.108 120.200 0.044 0.000 2.031 45 E HA -0.051 4.299 4.350 0.000 0.000 0.193 45 E C 2.321 178.952 176.600 0.053 0.000 0.994 45 E CA 0.865 57.293 56.400 0.047 0.000 0.800 45 E CB -0.476 29.263 29.700 0.064 0.000 0.752 45 E HN 0.496 nan 8.360 nan 0.000 0.447 46 I N 0.881 121.493 120.570 0.070 0.000 2.118 46 I HA -0.333 3.837 4.170 0.000 0.000 0.241 46 I C 2.668 178.813 176.117 0.048 0.000 1.070 46 I CA 1.307 62.645 61.300 0.063 0.000 1.327 46 I CB -0.306 37.741 38.000 0.079 0.000 1.034 46 I HN 0.111 nan 8.210 nan 0.000 0.405 47 M N -0.418 119.209 119.600 0.045 0.000 2.149 47 M HA -0.268 4.212 4.480 0.000 0.000 0.261 47 M C 2.293 178.609 176.300 0.027 0.000 1.064 47 M CA 1.819 57.139 55.300 0.034 0.000 1.102 47 M CB -0.456 32.161 32.600 0.029 0.000 1.369 47 M HN 0.286 nan 8.290 nan 0.000 0.408 48 Q N 0.263 120.079 119.800 0.027 0.000 2.123 48 Q HA -0.076 4.264 4.340 0.000 0.000 0.199 48 Q C 2.068 178.081 176.000 0.022 0.000 0.966 48 Q CA 1.087 56.903 55.803 0.021 0.000 0.845 48 Q CB -0.152 28.597 28.738 0.019 0.000 0.907 48 Q HN 0.522 nan 8.270 nan 0.000 0.439 49 L N 0.343 121.581 121.223 0.026 0.000 2.191 49 L HA -0.164 4.176 4.340 0.000 0.000 0.212 49 L C 1.794 178.678 176.870 0.023 0.000 1.103 49 L CA 0.798 55.653 54.840 0.025 0.000 0.769 49 L CB -0.118 41.959 42.059 0.030 0.000 0.908 49 L HN 0.243 nan 8.230 nan 0.000 0.438 50 L N -0.593 120.645 121.223 0.025 0.000 2.592 50 L HA 0.090 4.430 4.340 0.000 0.000 0.227 50 L C 0.347 177.229 176.870 0.019 0.000 1.127 50 L CA -0.144 54.710 54.840 0.023 0.000 0.884 50 L CB -0.249 41.826 42.059 0.027 0.000 1.065 50 L HN 0.342 nan 8.230 nan 0.000 0.457 51 N N 0.380 119.091 118.700 0.017 0.000 2.747 51 N HA -0.175 4.565 4.740 0.000 0.000 0.249 51 N C -0.270 175.247 175.510 0.012 0.000 1.107 51 N CA 0.753 53.811 53.050 0.014 0.000 0.707 51 N CB -1.704 36.790 38.487 0.012 0.000 1.054 51 N HN 0.319 nan 8.380 nan 0.000 0.555 52 L N 0.460 121.691 121.223 0.014 0.000 2.371 52 L HA 0.208 4.548 4.340 0.000 0.000 0.272 52 L C 0.930 177.806 176.870 0.009 0.000 1.124 52 L CA -0.439 54.408 54.840 0.012 0.000 0.816 52 L CB 0.618 42.685 42.059 0.013 0.000 1.129 52 L HN -0.074 nan 8.230 nan 0.000 0.448 53 D N 2.983 123.387 120.400 0.007 0.000 2.435 53 D HA 0.121 4.761 4.640 0.000 0.000 0.230 53 D C 0.958 177.260 176.300 0.003 0.000 1.215 53 D CA 0.043 54.045 54.000 0.005 0.000 0.947 53 D CB 0.565 41.366 40.800 0.003 0.000 1.048 53 D HN 0.379 nan 8.370 nan 0.000 0.512 54 L N 2.439 123.665 121.223 0.004 0.000 2.642 54 L HA -0.082 4.258 4.340 0.000 0.000 0.236 54 L C 2.120 178.990 176.870 -0.000 0.000 1.169 54 L CA 0.558 55.400 54.840 0.003 0.000 0.851 54 L CB -0.189 41.874 42.059 0.006 0.000 0.968 54 L HN 0.416 nan 8.230 nan 0.000 0.453 55 A N -0.801 122.018 122.820 -0.001 0.000 2.016 55 A HA -0.124 4.196 4.320 0.000 0.000 0.217 55 A C 0.902 178.483 177.584 -0.005 0.000 1.162 55 A CA 0.199 52.234 52.037 -0.003 0.000 0.662 55 A CB -0.317 18.681 19.000 -0.002 0.000 0.812 55 A HN 0.379 nan 8.150 nan 0.000 0.450 56 D N 0.406 120.803 120.400 -0.004 0.000 2.458 56 D HA 0.106 4.746 4.640 0.000 0.000 0.243 56 D C 0.941 177.236 176.300 -0.008 0.000 1.146 56 D CA 0.452 54.449 54.000 -0.005 0.000 0.877 56 D CB 0.706 41.503 40.800 -0.004 0.000 1.176 56 D HN 0.345 nan 8.370 nan 0.000 0.461 57 D N 1.625 122.019 120.400 -0.010 0.000 2.158 57 D HA -0.235 4.405 4.640 0.000 0.000 0.197 57 D C 1.594 177.886 176.300 -0.014 0.000 0.995 57 D CA 1.212 55.204 54.000 -0.013 0.000 0.846 57 D CB -0.602 40.190 40.800 -0.014 0.000 0.941 57 D HN 0.269 nan 8.370 nan 0.000 0.456 58 S N -1.160 114.533 115.700 -0.011 0.000 2.453 58 S HA 0.074 4.544 4.470 0.000 0.000 0.231 58 S C 1.833 176.426 174.600 -0.011 0.000 1.005 58 S CA 0.252 58.445 58.200 -0.012 0.000 0.949 58 S CB -0.156 63.038 63.200 -0.010 0.000 0.774 58 S HN 0.311 nan 8.310 nan 0.000 0.510 59 L N 0.082 121.300 121.223 -0.008 0.000 2.470 59 L HA 0.268 4.608 4.340 0.000 0.000 0.219 59 L C 2.314 179.182 176.870 -0.003 0.000 1.071 59 L CA 0.227 55.064 54.840 -0.005 0.000 0.850 59 L CB -0.354 41.704 42.059 -0.001 0.000 1.040 59 L HN 0.353 nan 8.230 nan 0.000 0.475 60 M N 0.262 119.859 119.600 -0.007 0.000 2.103 60 M HA -0.279 4.201 4.480 0.000 0.000 0.255 60 M C 1.582 177.878 176.300 -0.005 0.000 1.074 60 M CA 1.940 57.235 55.300 -0.008 0.000 1.090 60 M CB 0.077 32.668 32.600 -0.014 0.000 1.325 60 M HN 0.131 nan 8.290 nan 0.000 0.403 61 E N -0.813 119.381 120.200 -0.010 0.000 2.479 61 E HA 0.022 4.372 4.350 0.000 0.000 0.193 61 E C 1.703 178.321 176.600 0.029 0.000 1.049 61 E CA 0.608 57.008 56.400 -0.001 0.000 0.870 61 E CB -0.204 29.477 29.700 -0.033 0.000 0.944 61 E HN 0.542 nan 8.360 nan 0.000 0.492 62 T N 1.512 116.072 114.554 0.010 0.000 2.635 62 T HA -0.139 4.211 4.350 0.000 0.000 0.267 62 T C -0.821 173.877 174.700 -0.004 0.000 1.040 62 T CA 1.446 63.544 62.100 -0.003 0.000 1.156 62 T CB -1.143 67.720 68.868 -0.009 0.000 0.863 62 T HN 0.162 nan 8.240 nan 0.000 0.430 63 P HA -0.154 nan 4.420 nan 0.000 0.216 63 P C 1.442 178.746 177.300 0.007 0.000 1.153 63 P CA 1.090 64.197 63.100 0.012 0.000 0.858 63 P CB -0.136 31.583 31.700 0.032 0.000 0.789 64 H N 0.052 119.097 119.070 -0.042 0.000 2.326 64 H HA -0.011 4.545 4.556 0.000 0.000 0.301 64 H C 1.991 177.277 175.328 -0.069 0.000 1.081 64 H CA 1.519 57.541 56.048 -0.043 0.000 1.334 64 H CB -0.060 29.682 29.762 -0.033 0.000 1.385 64 H HN -0.025 nan 8.280 nan 0.000 0.504 65 R N -0.069 120.471 120.500 0.068 0.000 2.091 65 R HA -0.097 4.243 4.340 0.000 0.000 0.238 65 R C 2.717 178.913 176.300 -0.173 0.000 1.136 65 R CA 1.619 57.706 56.100 -0.022 0.000 0.959 65 R CB -0.095 30.197 30.300 -0.013 0.000 0.856 65 R HN 0.360 nan 8.270 nan 0.000 0.437 66 I N 0.207 120.645 120.570 -0.221 0.000 2.315 66 I HA -0.210 3.960 4.170 0.000 0.000 0.248 66 I C 2.568 178.367 176.117 -0.530 0.000 1.117 66 I CA 0.992 62.030 61.300 -0.437 0.000 1.404 66 I CB -0.376 37.393 38.000 -0.385 0.000 1.071 66 I HN 0.193 nan 8.210 nan 0.000 0.419 67 A N 0.928 123.573 122.820 -0.291 0.000 1.877 67 A HA -0.259 4.061 4.320 0.000 0.000 0.216 67 A C 2.407 179.881 177.584 -0.183 0.000 1.186 67 A CA 1.869 53.802 52.037 -0.173 0.000 0.620 67 A CB -0.543 18.373 19.000 -0.140 0.000 0.822 67 A HN 0.329 nan 8.150 nan 0.000 0.443 68 K N -0.852 119.386 120.400 -0.271 0.000 2.063 68 K HA -0.185 4.135 4.320 0.000 0.000 0.208 68 K C 2.158 178.665 176.600 -0.155 0.000 1.048 68 K CA 1.823 57.981 56.287 -0.214 0.000 0.928 68 K CB -0.272 32.099 32.500 -0.216 0.000 0.713 68 K HN 0.538 nan 8.250 nan 0.000 0.442 69 M N -0.106 119.362 119.600 -0.219 0.000 2.065 69 M HA -0.226 4.254 4.480 0.000 0.000 0.259 69 M C 1.753 177.942 176.300 -0.185 0.000 1.069 69 M CA 1.699 56.858 55.300 -0.236 0.000 1.110 69 M CB -0.202 32.199 32.600 -0.333 0.000 1.328 69 M HN 0.142 nan 8.290 nan 0.000 0.405 70 Y N -0.065 120.104 120.300 -0.218 0.000 2.114 70 Y HA -0.183 4.367 4.550 0.000 0.000 0.284 70 Y C 2.506 178.386 175.900 -0.033 0.000 1.143 70 Y CA 1.351 59.326 58.100 -0.208 0.000 1.135 70 Y CB -1.519 36.962 38.460 0.035 0.000 0.980 70 Y HN 0.084 nan 8.280 nan 0.000 0.499 71 V N 0.184 120.195 119.914 0.161 0.000 2.255 71 V HA -0.214 3.906 4.120 0.000 0.000 0.243 71 V C 1.755 177.878 176.094 0.049 0.000 1.038 71 V CA 2.240 64.605 62.300 0.108 0.000 1.008 71 V CB -0.481 31.381 31.823 0.065 0.000 0.645 71 V HN 0.292 nan 8.190 nan 0.000 0.449 72 D N -1.149 119.250 120.400 -0.003 0.000 2.327 72 D HA 0.024 4.664 4.640 0.000 0.000 0.205 72 D C 1.725 178.000 176.300 -0.041 0.000 0.989 72 D CA 0.526 54.515 54.000 -0.019 0.000 0.873 72 D CB 0.482 41.264 40.800 -0.030 0.000 0.955 72 D HN 0.595 nan 8.370 nan 0.000 0.515 73 E N 0.552 120.706 120.200 -0.078 0.000 2.587 73 E HA 0.147 4.497 4.350 0.000 0.000 0.260 73 E C 2.154 178.665 176.600 -0.149 0.000 0.928 73 E CA -0.281 56.053 56.400 -0.109 0.000 1.084 73 E CB -0.017 29.606 29.700 -0.129 0.000 2.100 73 E HN 0.051 nan 8.360 nan 0.000 0.551 74 I N -0.536 119.875 120.570 -0.265 0.000 2.623 74 I HA -0.162 4.008 4.170 0.000 0.000 0.261 74 I C 0.799 176.747 176.117 -0.281 0.000 1.204 74 I CA 1.411 62.493 61.300 -0.363 0.000 1.444 74 I CB -0.128 37.542 38.000 -0.550 0.000 1.094 74 I HN 0.010 nan 8.210 nan 0.000 0.451 75 F N 1.508 121.395 119.950 -0.105 0.000 2.698 75 F HA 0.269 4.796 4.527 0.000 0.000 0.304 75 F C 2.343 178.051 175.800 -0.152 0.000 1.108 75 F CA -0.489 57.420 58.000 -0.152 0.000 1.263 75 F CB -0.707 38.202 39.000 -0.152 0.000 1.013 75 F HN 0.138 nan 8.300 nan 0.000 0.532 76 S N -0.446 115.258 115.700 0.008 0.000 2.402 76 S HA -0.177 4.293 4.470 0.000 0.000 0.233 76 S C 2.399 176.919 174.600 -0.133 0.000 1.030 76 S CA 1.376 59.555 58.200 -0.035 0.000 1.003 76 S CB -1.070 62.110 63.200 -0.034 0.000 0.813 76 S HN 0.393 nan 8.310 nan 0.000 0.477 77 G N 1.463 110.071 108.800 -0.321 0.000 2.498 77 G HA2 0.015 3.975 3.960 0.000 0.000 0.219 77 G HA3 0.015 3.975 3.960 0.000 0.000 0.219 77 G C 1.306 175.727 174.900 -0.800 0.000 1.119 77 G CA 0.603 45.163 45.100 -0.901 0.000 0.766 77 G HN 0.531 nan 8.290 nan 0.000 0.552 78 L N -0.056 120.962 121.223 -0.341 0.000 2.131 78 L HA 0.030 4.370 4.340 0.000 0.000 0.210 78 L C 0.835 177.650 176.870 -0.092 0.000 1.092 78 L CA 0.496 55.218 54.840 -0.198 0.000 0.759 78 L CB -0.103 41.892 42.059 -0.106 0.000 0.903 78 L HN 0.106 nan 8.230 nan 0.000 0.435 79 D N -1.158 119.217 120.400 -0.041 0.000 2.359 79 D HA 0.023 4.663 4.640 0.000 0.000 0.230 79 D C 0.457 176.854 176.300 0.161 0.000 1.118 79 D CA -0.344 53.699 54.000 0.071 0.000 0.844 79 D CB 0.810 41.650 40.800 0.067 0.000 1.059 79 D HN 0.010 nan 8.370 nan 0.000 0.493 80 Y N 2.264 122.660 120.300 0.160 0.000 2.716 80 Y HA -0.062 4.488 4.550 0.000 0.000 0.302 80 Y C 2.158 178.120 175.900 0.102 0.000 1.160 80 Y CA 0.774 58.979 58.100 0.175 0.000 1.362 80 Y CB -0.016 38.441 38.460 -0.005 0.000 0.988 80 Y HN 0.592 nan 8.280 nan 0.000 0.546 81 A N -0.219 122.717 122.820 0.194 0.000 2.067 81 A HA -0.102 4.218 4.320 0.000 0.000 0.217 81 A C 1.792 179.442 177.584 0.111 0.000 1.156 81 A CA 1.110 53.223 52.037 0.125 0.000 0.683 81 A CB -0.211 18.844 19.000 0.091 0.000 0.808 81 A HN 0.378 nan 8.150 nan 0.000 0.455 82 N N -1.025 117.762 118.700 0.146 0.000 2.336 82 N HA 0.084 4.824 4.740 0.000 0.000 0.189 82 N C -0.220 175.318 175.510 0.047 0.000 1.113 82 N CA -0.170 52.954 53.050 0.123 0.000 0.858 82 N CB -0.016 38.564 38.487 0.154 0.000 0.970 82 N HN 0.475 nan 8.380 nan 0.000 0.471 83 F N 4.713 124.487 119.950 -0.294 0.000 2.572 83 F HA 0.092 4.619 4.527 0.000 0.000 0.370 83 F C -1.508 174.047 175.800 -0.409 0.000 1.103 83 F CA -1.625 55.881 58.000 -0.822 0.000 1.286 83 F CB 0.397 38.990 39.000 -0.679 0.000 1.105 83 F HN 0.010 nan 8.300 nan 0.000 0.583 84 P HA -0.019 nan 4.420 nan 0.000 0.267 84 P C -1.454 175.703 177.300 -0.239 0.000 1.200 84 P CA -0.146 62.659 63.100 -0.491 0.000 0.772 84 P CB 0.502 31.870 31.700 -0.554 0.000 0.855 85 K N 2.688 123.022 120.400 -0.110 0.000 2.349 85 K HA 0.258 4.578 4.320 0.000 0.000 0.289 85 K C 0.245 176.823 176.600 -0.036 0.000 1.064 85 K CA -0.438 55.833 56.287 -0.026 0.000 0.947 85 K CB 0.202 32.691 32.500 -0.019 0.000 1.007 85 K HN 0.365 nan 8.250 nan 0.000 0.478 86 I N 3.278 123.854 120.570 0.010 0.000 2.396 86 I HA 0.118 4.288 4.170 0.000 0.000 0.292 86 I C 0.840 176.962 176.117 0.008 0.000 0.999 86 I CA -0.172 61.131 61.300 0.005 0.000 1.310 86 I CB 0.897 38.932 38.000 0.060 0.000 1.404 86 I HN 0.634 nan 8.210 nan 0.000 0.496 87 T N 5.392 119.944 114.554 -0.002 0.000 2.893 87 T HA 0.845 5.195 4.350 0.000 0.000 0.293 87 T C -0.728 173.975 174.700 0.006 0.000 1.027 87 T CA -0.711 61.392 62.100 0.005 0.000 0.988 87 T CB 1.916 70.786 68.868 0.003 0.000 1.043 87 T HN 0.357 nan 8.240 nan 0.000 0.461 88 L N 2.514 123.745 121.223 0.013 0.000 2.359 88 L HA 0.802 5.142 4.340 0.000 0.000 0.256 88 L C -0.702 176.184 176.870 0.026 0.000 1.026 88 L CA -1.440 53.412 54.840 0.020 0.000 0.828 88 L CB 2.311 44.380 42.059 0.018 0.000 1.406 88 L HN 0.875 nan 8.230 nan 0.000 0.413 89 I N -2.740 117.852 120.570 0.036 0.000 2.865 89 I HA 0.519 4.689 4.170 0.000 0.000 0.302 89 I C -0.550 175.591 176.117 0.040 0.000 1.140 89 I CA -0.800 60.521 61.300 0.034 0.000 1.021 89 I CB 2.087 40.107 38.000 0.034 0.000 1.233 89 I HN 0.583 nan 8.210 nan 0.000 0.427 90 E N 2.825 123.045 120.200 0.033 0.000 2.415 90 E HA -0.077 4.273 4.350 0.000 0.000 0.263 90 E C -0.090 176.533 176.600 0.039 0.000 0.995 90 E CA -0.063 56.357 56.400 0.033 0.000 0.915 90 E CB 0.524 30.239 29.700 0.025 0.000 0.951 90 E HN 0.620 nan 8.360 nan 0.000 0.449 91 N N 4.199 122.925 118.700 0.044 0.000 3.210 91 N HA -0.031 4.709 4.740 0.000 0.000 0.314 91 N C 0.130 175.658 175.510 0.030 0.000 1.291 91 N CA 0.309 53.386 53.050 0.045 0.000 1.202 91 N CB 0.058 38.578 38.487 0.054 0.000 1.475 91 N HN 0.403 nan 8.380 nan 0.000 0.554 92 K N 0.153 120.569 120.400 0.026 0.000 2.211 92 K HA -0.092 4.228 4.320 0.000 0.000 0.203 92 K C 1.255 177.865 176.600 0.017 0.000 1.050 92 K CA 1.145 57.444 56.287 0.020 0.000 0.945 92 K CB 0.044 32.554 32.500 0.018 0.000 0.732 92 K HN 0.333 nan 8.250 nan 0.000 0.451 93 M N 0.937 120.548 119.600 0.019 0.000 2.460 93 M HA -0.048 4.432 4.480 0.000 0.000 0.263 93 M C -0.009 176.297 176.300 0.011 0.000 1.071 93 M CA 1.109 56.417 55.300 0.014 0.000 1.096 93 M CB -0.457 32.152 32.600 0.015 0.000 1.408 93 M HN -0.041 nan 8.290 nan 0.000 0.463 94 K N -0.112 120.296 120.400 0.013 0.000 3.150 94 K HA -0.121 4.199 4.320 0.000 0.000 0.267 94 K C -1.025 175.577 176.600 0.003 0.000 1.028 94 K CA -0.116 56.177 56.287 0.009 0.000 0.753 94 K CB -2.394 30.110 32.500 0.007 0.000 1.288 94 K HN 0.195 nan 8.250 nan 0.000 0.473 95 V N 2.335 122.250 119.914 0.002 0.000 2.470 95 V HA 0.026 4.146 4.120 0.000 0.000 0.276 95 V C 1.049 177.130 176.094 -0.022 0.000 1.040 95 V CA 0.487 62.779 62.300 -0.014 0.000 1.008 95 V CB 0.992 32.801 31.823 -0.024 0.000 0.990 95 V HN 0.418 nan 8.190 nan 0.000 0.477 96 D N 2.609 122.993 120.400 -0.026 0.000 2.623 96 D HA 0.190 4.830 4.640 0.000 0.000 0.252 96 D C 0.124 176.397 176.300 -0.045 0.000 1.294 96 D CA -0.301 53.680 54.000 -0.031 0.000 0.824 96 D CB 0.628 41.415 40.800 -0.022 0.000 1.070 96 D HN 0.394 nan 8.370 nan 0.000 0.487 97 E N 0.898 121.067 120.200 -0.052 0.000 2.277 97 E HA 0.321 4.671 4.350 0.000 0.000 0.266 97 E C 0.512 177.072 176.600 -0.067 0.000 0.901 97 E CA -0.786 55.586 56.400 -0.047 0.000 0.782 97 E CB 2.466 32.149 29.700 -0.028 0.000 1.228 97 E HN 0.290 nan 8.360 nan 0.000 0.424 98 M N -0.302 119.284 119.600 -0.023 0.000 2.245 98 M HA 0.318 4.798 4.480 0.000 0.000 0.330 98 M C -0.471 175.788 176.300 -0.069 0.000 1.098 98 M CA -0.205 55.095 55.300 -0.001 0.000 1.172 98 M CB 0.287 33.030 32.600 0.238 0.000 1.467 98 M HN -0.026 nan 8.290 nan 0.000 0.454 99 V N 2.229 122.028 119.914 -0.192 0.000 2.495 99 V HA 0.494 4.614 4.120 0.000 0.000 0.298 99 V C -0.283 175.805 176.094 -0.010 0.000 1.031 99 V CA -0.469 61.743 62.300 -0.147 0.000 0.871 99 V CB 1.970 33.615 31.823 -0.296 0.000 0.988 99 V HN 1.042 nan 8.190 nan 0.000 0.432 100 T N 4.059 118.644 114.554 0.053 0.000 2.824 100 T HA 0.599 4.949 4.350 0.000 0.000 0.282 100 T C -0.572 174.176 174.700 0.080 0.000 0.993 100 T CA -0.473 61.685 62.100 0.097 0.000 0.967 100 T CB 1.794 70.716 68.868 0.090 0.000 0.960 100 T HN 0.306 nan 8.240 nan 0.000 0.441 101 V N 4.856 124.827 119.914 0.095 0.000 2.357 101 V HA 0.524 4.644 4.120 0.000 0.000 0.284 101 V C 0.231 176.355 176.094 0.049 0.000 1.018 101 V CA -0.930 61.412 62.300 0.070 0.000 0.841 101 V CB 1.048 32.918 31.823 0.079 0.000 0.991 101 V HN 0.839 nan 8.190 nan 0.000 0.437 102 R N 2.528 123.040 120.500 0.021 0.000 2.787 102 R HA 0.649 4.989 4.340 0.000 0.000 0.271 102 R C -0.837 175.463 176.300 -0.001 0.000 0.993 102 R CA -0.731 55.365 56.100 -0.007 0.000 0.993 102 R CB 1.170 31.441 30.300 -0.049 0.000 1.155 102 R HN 0.547 nan 8.270 nan 0.000 0.486 103 D N 0.877 121.269 120.400 -0.012 0.000 2.716 103 D HA -0.148 4.492 4.640 0.000 0.000 0.239 103 D C -0.528 175.774 176.300 0.004 0.000 1.125 103 D CA 0.896 54.891 54.000 -0.009 0.000 0.681 103 D CB -1.006 39.790 40.800 -0.007 0.000 1.070 103 D HN 0.529 nan 8.370 nan 0.000 0.432 104 I N 0.956 121.532 120.570 0.010 0.000 2.396 104 I HA -0.004 4.166 4.170 0.000 0.000 0.289 104 I C 1.251 177.374 176.117 0.011 0.000 1.056 104 I CA 0.079 61.388 61.300 0.015 0.000 1.365 104 I CB 0.843 38.858 38.000 0.025 0.000 1.407 104 I HN -0.184 nan 8.210 nan 0.000 0.509 105 T N 7.856 122.415 114.554 0.008 0.000 2.908 105 T HA 0.216 4.566 4.350 0.000 0.000 0.301 105 T C -0.284 174.419 174.700 0.006 0.000 1.019 105 T CA 0.214 62.317 62.100 0.005 0.000 1.152 105 T CB 0.229 69.098 68.868 0.001 0.000 0.966 105 T HN 0.341 nan 8.240 nan 0.000 0.540 106 L N 4.405 125.632 121.223 0.006 0.000 2.406 106 L HA 0.611 4.951 4.340 0.000 0.000 0.272 106 L C -0.334 176.535 176.870 -0.002 0.000 0.980 106 L CA -0.490 54.354 54.840 0.006 0.000 0.831 106 L CB 1.821 43.888 42.059 0.014 0.000 1.253 106 L HN 0.762 nan 8.230 nan 0.000 0.406 107 T N 0.681 115.228 114.554 -0.012 0.000 2.840 107 T HA 0.701 5.051 4.350 0.000 0.000 0.287 107 T C -0.574 174.109 174.700 -0.029 0.000 0.991 107 T CA -0.534 61.553 62.100 -0.022 0.000 0.964 107 T CB 1.686 70.534 68.868 -0.033 0.000 0.954 107 T HN 0.536 nan 8.240 nan 0.000 0.438 108 S N 1.812 117.493 115.700 -0.031 0.000 2.794 108 S HA 0.858 5.328 4.470 0.000 0.000 0.299 108 S C -1.157 173.433 174.600 -0.017 0.000 1.179 108 S CA -0.603 57.583 58.200 -0.023 0.000 0.838 108 S CB 1.804 64.992 63.200 -0.021 0.000 1.206 108 S HN 0.892 nan 8.310 nan 0.000 0.523 109 T N 1.495 116.061 114.554 0.019 0.000 2.881 109 T HA 0.439 4.789 4.350 0.000 0.000 0.290 109 T C -0.265 174.481 174.700 0.077 0.000 1.000 109 T CA -0.519 61.611 62.100 0.051 0.000 0.978 109 T CB 0.369 69.284 68.868 0.079 0.000 0.997 109 T HN 0.963 nan 8.240 nan 0.000 0.443 110 C N 2.868 122.244 119.300 0.126 0.000 2.585 110 C HA 0.404 4.864 4.460 0.000 0.000 0.406 110 C C 1.763 176.916 174.990 0.271 0.000 1.312 110 C CA -0.586 58.547 59.018 0.191 0.000 1.924 110 C CB -0.511 27.393 27.740 0.274 0.000 2.578 110 C HN 1.077 nan 8.230 nan 0.000 0.580 111 E N 2.400 122.736 120.200 0.228 0.000 2.482 111 E HA -0.106 4.244 4.350 0.000 0.000 0.196 111 E C 1.638 178.371 176.600 0.222 0.000 1.047 111 E CA 1.167 57.751 56.400 0.306 0.000 0.869 111 E CB -0.085 29.714 29.700 0.166 0.000 0.836 111 E HN 0.881 nan 8.360 nan 0.000 0.520 112 S N 0.323 116.122 115.700 0.165 0.000 2.414 112 S HA -0.104 4.366 4.470 0.000 0.000 0.227 112 S C 1.156 175.621 174.600 -0.224 0.000 1.022 112 S CA 0.994 59.181 58.200 -0.021 0.000 0.958 112 S CB -0.275 62.965 63.200 0.066 0.000 0.797 112 S HN 0.455 nan 8.310 nan 0.000 0.493 113 H N -1.426 117.736 119.070 0.153 0.000 3.398 113 H HA 0.419 4.975 4.556 0.000 0.000 0.260 113 H C -0.737 174.762 175.328 0.285 0.000 1.189 113 H CA -0.440 55.691 56.048 0.137 0.000 1.145 113 H CB 0.423 30.262 29.762 0.130 0.000 1.599 113 H HN 0.167 nan 8.280 nan 0.000 0.615 114 F N 0.588 120.642 119.950 0.172 0.000 3.071 114 F HA -0.194 4.333 4.527 0.000 0.000 0.295 114 F C -0.585 175.325 175.800 0.182 0.000 0.919 114 F CA -0.111 57.994 58.000 0.175 0.000 1.050 114 F CB -2.026 37.058 39.000 0.139 0.000 1.040 114 F HN -0.082 nan 8.300 nan 0.000 0.692 115 V N -0.525 119.579 119.914 0.316 0.000 2.815 115 V HA 0.479 4.599 4.120 0.000 0.000 0.314 115 V C 0.784 176.965 176.094 0.145 0.000 1.064 115 V CA -0.954 61.472 62.300 0.210 0.000 0.952 115 V CB 2.181 34.131 31.823 0.211 0.000 1.020 115 V HN 0.227 nan 8.190 nan 0.000 0.439 116 T N 4.440 119.051 114.554 0.095 0.000 2.939 116 T HA 0.225 4.575 4.350 0.000 0.000 0.312 116 T C -0.187 174.591 174.700 0.129 0.000 1.064 116 T CA 0.773 62.910 62.100 0.061 0.000 1.136 116 T CB -0.136 68.701 68.868 -0.051 0.000 1.035 116 T HN 0.389 nan 8.240 nan 0.000 0.538 117 I N 2.600 123.190 120.570 0.032 0.000 2.468 117 I HA 0.255 4.425 4.170 0.000 0.000 0.285 117 I C -0.627 175.489 176.117 -0.003 0.000 1.039 117 I CA -0.814 60.433 61.300 -0.089 0.000 1.074 117 I CB 1.875 39.718 38.000 -0.262 0.000 1.228 117 I HN 0.543 nan 8.210 nan 0.000 0.436 118 D N 5.269 125.712 120.400 0.073 0.000 2.303 118 D HA 0.717 5.357 4.640 0.000 0.000 0.236 118 D C -0.235 176.088 176.300 0.039 0.000 1.068 118 D CA -0.031 54.020 54.000 0.085 0.000 0.830 118 D CB 1.726 42.649 40.800 0.204 0.000 1.109 118 D HN 0.696 nan 8.370 nan 0.000 0.496 119 G N 2.205 111.016 108.800 0.019 0.000 2.749 119 G HA2 0.616 4.576 3.960 0.000 0.000 0.300 119 G HA3 0.616 4.576 3.960 0.000 0.000 0.300 119 G C -1.342 173.565 174.900 0.011 0.000 1.352 119 G CA -0.808 44.301 45.100 0.015 0.000 0.789 119 G HN 0.367 nan 8.290 nan 0.000 0.509 120 K N -0.612 119.793 120.400 0.008 0.000 2.501 120 K HA 0.667 4.987 4.320 0.000 0.000 0.252 120 K C -0.757 175.848 176.600 0.009 0.000 0.934 120 K CA -0.598 55.691 56.287 0.003 0.000 0.797 120 K CB 2.594 35.087 32.500 -0.012 0.000 1.270 120 K HN 0.774 nan 8.250 nan 0.000 0.431 121 A N 1.377 124.207 122.820 0.017 0.000 2.330 121 A HA 0.801 5.121 4.320 0.000 0.000 0.329 121 A C -0.780 176.822 177.584 0.030 0.000 1.135 121 A CA -0.508 51.548 52.037 0.031 0.000 0.817 121 A CB 1.474 20.499 19.000 0.043 0.000 1.269 121 A HN 0.522 nan 8.150 nan 0.000 0.469 122 T N 0.823 115.411 114.554 0.056 0.000 2.928 122 T HA 0.550 4.900 4.350 0.000 0.000 0.296 122 T C -1.093 173.714 174.700 0.178 0.000 1.000 122 T CA -0.265 61.877 62.100 0.070 0.000 0.989 122 T CB 1.238 70.090 68.868 -0.026 0.000 1.005 122 T HN 0.528 nan 8.240 nan 0.000 0.442 123 V N 2.305 122.311 119.914 0.154 0.000 2.656 123 V HA 0.941 5.061 4.120 0.000 0.000 0.307 123 V C -0.350 175.827 176.094 0.138 0.000 1.051 123 V CA -0.703 61.666 62.300 0.114 0.000 0.893 123 V CB 1.776 33.638 31.823 0.065 0.000 0.999 123 V HN 1.104 nan 8.190 nan 0.000 0.426 124 A N 4.305 127.111 122.820 -0.024 0.000 2.498 124 A HA 1.030 5.350 4.320 0.000 0.000 0.298 124 A C -1.522 176.006 177.584 -0.093 0.000 1.075 124 A CA -0.571 51.450 52.037 -0.026 0.000 0.714 124 A CB 2.028 21.012 19.000 -0.026 0.000 1.299 124 A HN 1.550 nan 8.150 nan 0.000 0.407 125 Y N -1.090 119.211 120.300 0.000 0.000 2.624 125 Y HA 0.745 5.295 4.550 0.000 0.000 0.334 125 Y C -1.695 174.337 175.900 0.219 0.000 1.155 125 Y CA -1.477 56.692 58.100 0.115 0.000 1.046 125 Y CB 0.793 39.276 38.460 0.039 0.000 1.316 125 Y HN 0.527 nan 8.280 nan 0.000 0.457 126 I N 3.609 124.289 120.570 0.184 0.000 2.330 126 I HA 0.414 4.584 4.170 0.000 0.000 0.289 126 I C -2.539 173.608 176.117 0.049 0.000 1.001 126 I CA -2.221 59.069 61.300 -0.017 0.000 1.193 126 I CB 1.653 39.658 38.000 0.008 0.000 1.345 126 I HN 0.378 nan 8.210 nan 0.000 0.461 127 P HA 0.045 nan 4.420 nan 0.000 0.263 127 P C -0.065 177.302 177.300 0.112 0.000 1.195 127 P CA 0.138 63.319 63.100 0.134 0.000 0.762 127 P CB 1.019 32.735 31.700 0.027 0.000 0.799 128 K N 2.725 123.212 120.400 0.145 0.000 2.530 128 K HA 0.043 4.363 4.320 0.000 0.000 0.218 128 K C 0.775 177.416 176.600 0.069 0.000 1.064 128 K CA 0.327 56.665 56.287 0.085 0.000 1.084 128 K CB -0.001 32.547 32.500 0.080 0.000 1.392 128 K HN 0.239 nan 8.250 nan 0.000 0.465 129 D N 0.273 120.712 120.400 0.065 0.000 2.301 129 D HA 0.023 4.663 4.640 0.000 0.000 0.206 129 D C 0.126 176.462 176.300 0.059 0.000 0.979 129 D CA 0.390 54.420 54.000 0.051 0.000 0.874 129 D CB 0.702 41.525 40.800 0.037 0.000 0.968 129 D HN 0.243 nan 8.370 nan 0.000 0.510 130 S N -0.401 115.347 115.700 0.079 0.000 2.599 130 S HA 0.629 5.099 4.470 0.000 0.000 0.294 130 S C -0.524 174.161 174.600 0.141 0.000 1.094 130 S CA -0.839 57.411 58.200 0.083 0.000 0.931 130 S CB 2.753 65.986 63.200 0.054 0.000 1.093 130 S HN -0.182 nan 8.310 nan 0.000 0.488 131 V N 2.416 122.409 119.914 0.132 0.000 2.459 131 V HA 0.476 4.596 4.120 0.000 0.000 0.295 131 V C -0.043 176.125 176.094 0.124 0.000 1.029 131 V CA -0.787 61.632 62.300 0.198 0.000 0.874 131 V CB 1.410 33.318 31.823 0.142 0.000 0.985 131 V HN 0.945 nan 8.190 nan 0.000 0.438 132 I N 3.056 123.690 120.570 0.107 0.000 2.577 132 I HA 0.615 4.785 4.170 0.000 0.000 0.300 132 I C 1.038 177.181 176.117 0.043 0.000 0.990 132 I CA -0.211 61.092 61.300 0.003 0.000 1.283 132 I CB 1.313 39.228 38.000 -0.140 0.000 1.411 132 I HN 0.741 nan 8.210 nan 0.000 0.515 133 G N 6.173 114.983 108.800 0.017 0.000 2.343 133 G HA2 0.167 4.127 3.960 0.000 0.000 0.254 133 G HA3 0.167 4.127 3.960 0.000 0.000 0.254 133 G C 0.799 175.714 174.900 0.024 0.000 1.277 133 G CA -0.376 44.737 45.100 0.022 0.000 0.909 133 G HN 0.803 nan 8.290 nan 0.000 0.502 134 L N 2.569 123.819 121.223 0.044 0.000 1.997 134 L HA -0.271 4.069 4.340 0.000 0.000 0.216 134 L C 3.235 180.119 176.870 0.023 0.000 1.074 134 L CA 2.115 56.984 54.840 0.049 0.000 0.763 134 L CB -0.540 41.550 42.059 0.052 0.000 0.890 134 L HN 0.726 nan 8.230 nan 0.000 0.434 135 S N -0.759 114.946 115.700 0.009 0.000 2.440 135 S HA -0.159 4.311 4.470 0.000 0.000 0.238 135 S C 1.864 176.448 174.600 -0.026 0.000 1.010 135 S CA 0.774 58.970 58.200 -0.006 0.000 0.972 135 S CB -0.276 62.917 63.200 -0.012 0.000 0.774 135 S HN 0.321 nan 8.310 nan 0.000 0.501 136 K N 1.497 121.877 120.400 -0.034 0.000 2.147 136 K HA 0.157 4.476 4.320 0.000 0.000 0.205 136 K C 1.977 178.538 176.600 -0.065 0.000 1.049 136 K CA 0.947 57.194 56.287 -0.067 0.000 0.936 136 K CB -0.745 31.716 32.500 -0.066 0.000 0.722 136 K HN 0.506 nan 8.250 nan 0.000 0.446 137 I N 1.718 122.269 120.570 -0.032 0.000 2.252 137 I HA -0.273 3.897 4.170 0.000 0.000 0.245 137 I C 2.001 178.119 176.117 0.002 0.000 1.102 137 I CA 1.031 62.324 61.300 -0.012 0.000 1.385 137 I CB -0.330 37.681 38.000 0.017 0.000 1.064 137 I HN 0.242 nan 8.210 nan 0.000 0.414 138 N N 0.958 119.658 118.700 -0.000 0.000 2.084 138 N HA -0.179 4.561 4.740 0.000 0.000 0.190 138 N C 1.947 177.450 175.510 -0.012 0.000 1.030 138 N CA 1.264 54.315 53.050 0.002 0.000 0.849 138 N CB -0.237 38.249 38.487 -0.002 0.000 1.012 138 N HN 0.404 nan 8.380 nan 0.000 0.423 139 R N 0.845 121.318 120.500 -0.045 0.000 2.081 139 R HA -0.002 4.338 4.340 0.000 0.000 0.235 139 R C 2.349 178.593 176.300 -0.094 0.000 1.131 139 R CA 0.845 56.896 56.100 -0.082 0.000 0.960 139 R CB -0.352 29.870 30.300 -0.131 0.000 0.856 139 R HN 0.271 nan 8.270 nan 0.000 0.436 140 I N 0.352 120.866 120.570 -0.093 0.000 2.179 140 I HA -0.254 3.916 4.170 0.000 0.000 0.242 140 I C 2.336 178.558 176.117 0.176 0.000 1.088 140 I CA 1.097 62.382 61.300 -0.026 0.000 1.357 140 I CB -0.290 37.731 38.000 0.034 0.000 1.051 140 I HN -0.039 nan 8.210 nan 0.000 0.409 141 V N 0.395 120.388 119.914 0.132 0.000 2.255 141 V HA -0.308 3.812 4.120 0.000 0.000 0.247 141 V C 2.509 178.673 176.094 0.118 0.000 1.051 141 V CA 1.774 64.162 62.300 0.147 0.000 1.018 141 V CB -0.666 31.204 31.823 0.078 0.000 0.641 141 V HN 0.463 nan 8.190 nan 0.000 0.445 142 Q N -1.321 118.509 119.800 0.050 0.000 2.224 142 Q HA -0.167 4.173 4.340 0.000 0.000 0.203 142 Q C 2.033 178.014 176.000 -0.031 0.000 0.970 142 Q CA 1.546 57.353 55.803 0.006 0.000 0.865 142 Q CB -0.435 28.296 28.738 -0.012 0.000 0.922 142 Q HN 0.700 nan 8.270 nan 0.000 0.445 143 F N 0.539 120.364 119.950 -0.208 0.000 2.051 143 F HA -0.223 4.304 4.527 0.000 0.000 0.296 143 F C 1.736 177.315 175.800 -0.368 0.000 1.122 143 F CA 1.370 59.133 58.000 -0.395 0.000 1.201 143 F CB -0.548 38.029 39.000 -0.704 0.000 0.978 143 F HN -0.053 nan 8.300 nan 0.000 0.472 144 F N 0.572 120.412 119.950 -0.183 0.000 2.293 144 F HA 0.007 4.534 4.527 0.000 0.000 0.300 144 F C 2.533 178.227 175.800 -0.177 0.000 1.086 144 F CA 0.957 58.817 58.000 -0.232 0.000 1.375 144 F CB -1.466 37.528 39.000 -0.011 0.000 1.045 144 F HN 0.103 nan 8.300 nan 0.000 0.516 145 A N -0.845 121.995 122.820 0.034 0.000 1.930 145 A HA -0.119 4.201 4.320 0.000 0.000 0.217 145 A C 1.484 179.044 177.584 -0.040 0.000 1.175 145 A CA 0.828 52.870 52.037 0.008 0.000 0.627 145 A CB -0.489 18.518 19.000 0.012 0.000 0.815 145 A HN 0.167 nan 8.150 nan 0.000 0.443 146 Q N 1.016 120.751 119.800 -0.108 0.000 3.159 146 Q HA 0.297 4.637 4.340 0.000 0.000 0.280 146 Q C -0.619 175.352 176.000 -0.048 0.000 1.403 146 Q CA 0.520 56.271 55.803 -0.086 0.000 0.957 146 Q CB -0.398 28.264 28.738 -0.127 0.000 1.729 146 Q HN 0.574 nan 8.270 nan 0.000 0.551 147 R N 0.260 120.784 120.500 0.039 0.000 2.690 147 R HA 0.370 4.710 4.340 0.000 0.000 0.269 147 R C -2.928 173.342 176.300 -0.050 0.000 1.037 147 R CA -2.009 54.080 56.100 -0.018 0.000 0.877 147 R CB 1.293 31.515 30.300 -0.130 0.000 1.255 147 R HN 0.020 nan 8.270 nan 0.000 0.467 148 P HA 0.068 nan 4.420 nan 0.000 0.270 148 P C -0.889 176.361 177.300 -0.084 0.000 1.242 148 P CA 0.085 63.009 63.100 -0.293 0.000 0.768 148 P CB 0.764 32.163 31.700 -0.500 0.000 0.820 149 Q N 1.612 121.416 119.800 0.006 0.000 2.418 149 Q HA 0.626 4.966 4.340 0.000 0.000 0.276 149 Q C -0.920 175.129 176.000 0.081 0.000 1.081 149 Q CA -0.915 54.909 55.803 0.035 0.000 0.864 149 Q CB 2.383 31.141 28.738 0.033 0.000 1.384 149 Q HN 0.069 nan 8.270 nan 0.000 0.467 150 V N 1.781 121.742 119.914 0.079 0.000 2.462 150 V HA 0.095 4.215 4.120 0.000 0.000 0.288 150 V C 1.109 177.261 176.094 0.096 0.000 1.020 150 V CA -0.340 62.020 62.300 0.101 0.000 0.857 150 V CB 1.503 33.364 31.823 0.064 0.000 1.013 150 V HN 0.788 nan 8.190 nan 0.000 0.431 151 Q N 2.759 122.649 119.800 0.150 0.000 2.156 151 Q HA -0.295 4.045 4.340 0.000 0.000 0.211 151 Q C 1.589 177.633 176.000 0.074 0.000 0.995 151 Q CA 2.777 58.657 55.803 0.128 0.000 0.877 151 Q CB 0.287 29.152 28.738 0.211 0.000 0.920 151 Q HN 0.881 nan 8.270 nan 0.000 0.416 152 E N -0.153 120.084 120.200 0.061 0.000 2.085 152 E HA -0.201 4.149 4.350 0.000 0.000 0.194 152 E C 1.904 178.515 176.600 0.019 0.000 0.994 152 E CA 1.401 57.822 56.400 0.034 0.000 0.801 152 E CB -0.182 29.534 29.700 0.027 0.000 0.743 152 E HN 0.280 nan 8.360 nan 0.000 0.453 153 R N 0.283 120.796 120.500 0.020 0.000 2.057 153 R HA -0.110 4.230 4.340 0.000 0.000 0.229 153 R C 2.285 178.575 176.300 -0.017 0.000 1.136 153 R CA 1.031 57.132 56.100 0.003 0.000 0.952 153 R CB -0.428 29.879 30.300 0.012 0.000 0.848 153 R HN 0.214 nan 8.270 nan 0.000 0.430 154 L N 1.266 122.491 121.223 0.004 0.000 2.021 154 L HA -0.218 4.122 4.340 0.000 0.000 0.215 154 L C 1.956 178.806 176.870 -0.032 0.000 1.074 154 L CA 2.408 57.247 54.840 -0.001 0.000 0.760 154 L CB -0.984 41.099 42.059 0.038 0.000 0.889 154 L HN 0.243 nan 8.230 nan 0.000 0.433 155 T N -0.801 113.748 114.554 -0.009 0.000 2.720 155 T HA -0.192 4.158 4.350 0.000 0.000 0.268 155 T C 1.830 176.497 174.700 -0.055 0.000 1.037 155 T CA 1.446 63.537 62.100 -0.015 0.000 1.144 155 T CB -0.261 68.613 68.868 0.011 0.000 0.864 155 T HN 0.415 nan 8.240 nan 0.000 0.444 156 Q N 1.301 121.066 119.800 -0.059 0.000 2.020 156 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 156 Q C 2.526 178.441 176.000 -0.141 0.000 0.982 156 Q CA 1.525 57.282 55.803 -0.075 0.000 0.838 156 Q CB -0.489 28.218 28.738 -0.052 0.000 0.899 156 Q HN 0.667 nan 8.270 nan 0.000 0.423 157 Q N 0.164 119.832 119.800 -0.219 0.000 2.030 157 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 157 Q C 2.275 177.918 176.000 -0.594 0.000 0.986 157 Q CA 1.323 56.849 55.803 -0.461 0.000 0.843 157 Q CB -0.271 28.078 28.738 -0.648 0.000 0.904 157 Q HN 0.377 nan 8.270 nan 0.000 0.420 158 I N 0.366 120.680 120.570 -0.426 0.000 2.208 158 I HA -0.289 3.881 4.170 0.000 0.000 0.245 158 I C 2.346 178.403 176.117 -0.101 0.000 1.097 158 I CA 0.703 61.892 61.300 -0.186 0.000 1.363 158 I CB -0.320 37.670 38.000 -0.017 0.000 1.051 158 I HN 0.228 nan 8.210 nan 0.000 0.413 159 L N 0.965 122.124 121.223 -0.107 0.000 1.976 159 L HA -0.218 4.122 4.340 0.000 0.000 0.209 159 L C 2.390 179.224 176.870 -0.059 0.000 1.071 159 L CA 1.990 56.782 54.840 -0.081 0.000 0.746 159 L CB -0.513 41.498 42.059 -0.080 0.000 0.890 159 L HN 0.052 nan 8.230 nan 0.000 0.432 160 I N 0.408 120.936 120.570 -0.070 0.000 2.127 160 I HA -0.287 3.883 4.170 0.000 0.000 0.241 160 I C 2.784 178.904 176.117 0.005 0.000 1.075 160 I CA 1.598 62.876 61.300 -0.036 0.000 1.334 160 I CB -2.176 35.798 38.000 -0.044 0.000 1.040 160 I HN 0.403 nan 8.210 nan 0.000 0.405 161 A N 1.039 123.869 122.820 0.017 0.000 1.892 161 A HA -0.206 4.114 4.320 0.000 0.000 0.218 161 A C 2.453 180.120 177.584 0.139 0.000 1.188 161 A CA 1.739 53.879 52.037 0.171 0.000 0.631 161 A CB -1.021 18.195 19.000 0.359 0.000 0.822 161 A HN 0.430 nan 8.150 nan 0.000 0.447 162 L N -1.058 120.208 121.223 0.071 0.000 2.056 162 L HA -0.248 4.092 4.340 0.000 0.000 0.207 162 L C 2.947 179.807 176.870 -0.016 0.000 1.078 162 L CA 1.556 56.402 54.840 0.009 0.000 0.749 162 L CB -0.606 41.428 42.059 -0.041 0.000 0.901 162 L HN 0.505 nan 8.230 nan 0.000 0.433 163 Q N -0.654 119.145 119.800 -0.003 0.000 2.061 163 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 163 Q C 2.174 178.181 176.000 0.012 0.000 0.984 163 Q CA 2.199 58.006 55.803 0.005 0.000 0.846 163 Q CB -0.349 28.394 28.738 0.009 0.000 0.902 163 Q HN 0.494 nan 8.270 nan 0.000 0.421 164 T N 1.774 116.343 114.554 0.024 0.000 2.580 164 T HA -0.171 4.179 4.350 0.000 0.000 0.265 164 T C 1.918 176.634 174.700 0.027 0.000 1.063 164 T CA 1.311 63.427 62.100 0.028 0.000 1.170 164 T CB -0.456 68.439 68.868 0.044 0.000 0.863 164 T HN 0.187 nan 8.240 nan 0.000 0.418 165 L N 0.293 121.543 121.223 0.046 0.000 2.081 165 L HA -0.078 4.262 4.340 0.000 0.000 0.212 165 L C 2.381 179.247 176.870 -0.006 0.000 1.080 165 L CA 1.185 56.047 54.840 0.037 0.000 0.754 165 L CB -0.587 41.512 42.059 0.065 0.000 0.893 165 L HN 0.256 nan 8.230 nan 0.000 0.433 166 L N -0.710 120.493 121.223 -0.034 0.000 2.446 166 L HA 0.159 4.499 4.340 0.000 0.000 0.219 166 L C 1.315 178.189 176.870 0.007 0.000 1.116 166 L CA 0.402 55.212 54.840 -0.050 0.000 0.844 166 L CB -0.349 41.633 42.059 -0.128 0.000 0.970 166 L HN 0.436 nan 8.230 nan 0.000 0.457 167 G N 1.341 110.149 108.800 0.013 0.000 2.314 167 G HA2 -0.235 3.725 3.960 0.000 0.000 0.292 167 G HA3 -0.235 3.725 3.960 0.000 0.000 0.292 167 G C -0.030 174.892 174.900 0.036 0.000 1.059 167 G CA 0.486 45.599 45.100 0.022 0.000 0.982 167 G HN 0.315 nan 8.290 nan 0.000 0.505 168 T N -1.073 113.507 114.554 0.044 0.000 2.942 168 T HA 0.420 4.770 4.350 0.000 0.000 0.327 168 T C 0.515 175.254 174.700 0.064 0.000 1.360 168 T CA -0.705 61.433 62.100 0.064 0.000 1.055 168 T CB 1.433 70.367 68.868 0.109 0.000 1.261 168 T HN -0.002 nan 8.240 nan 0.000 0.485 169 N N 1.072 119.809 118.700 0.062 0.000 2.424 169 N HA 0.016 4.756 4.740 0.000 0.000 0.178 169 N C 0.127 175.704 175.510 0.111 0.000 1.060 169 N CA 0.165 53.252 53.050 0.061 0.000 0.901 169 N CB 0.063 38.575 38.487 0.041 0.000 0.979 169 N HN 0.416 nan 8.380 nan 0.000 0.451 170 N N 1.360 120.150 118.700 0.149 0.000 2.892 170 N HA 0.055 4.795 4.740 0.000 0.000 0.300 170 N C -0.783 174.990 175.510 0.439 0.000 1.211 170 N CA 0.271 53.490 53.050 0.282 0.000 1.158 170 N CB 0.180 38.761 38.487 0.156 0.000 1.455 170 N HN -0.090 nan 8.380 nan 0.000 0.524 171 V N -0.233 119.830 119.914 0.249 0.000 2.841 171 V HA 0.830 4.950 4.120 0.000 0.000 0.310 171 V C -0.390 175.434 176.094 -0.451 0.000 1.090 171 V CA -1.188 61.073 62.300 -0.065 0.000 0.930 171 V CB 2.045 33.848 31.823 -0.034 0.000 1.014 171 V HN 0.379 nan 8.190 nan 0.000 0.425 172 A N 3.167 125.429 122.820 -0.930 0.000 2.393 172 A HA 0.942 5.262 4.320 0.000 0.000 0.306 172 A C -1.347 175.807 177.584 -0.717 0.000 1.050 172 A CA -0.593 50.756 52.037 -1.146 0.000 0.724 172 A CB 2.010 19.512 19.000 -2.498 0.000 1.248 172 A HN 0.800 nan 8.150 nan 0.000 0.424 173 V N 1.143 120.849 119.914 -0.346 0.000 2.638 173 V HA 0.758 4.878 4.120 0.000 0.000 0.306 173 V C -0.049 176.104 176.094 0.097 0.000 1.052 173 V CA -0.465 61.798 62.300 -0.062 0.000 0.885 173 V CB 1.853 33.645 31.823 -0.051 0.000 0.999 173 V HN 0.947 nan 8.190 nan 0.000 0.424 174 S N 4.919 120.743 115.700 0.207 0.000 2.538 174 S HA 0.825 5.295 4.470 0.000 0.000 0.288 174 S C -1.126 173.526 174.600 0.086 0.000 1.108 174 S CA -0.456 57.844 58.200 0.167 0.000 0.971 174 S CB 1.027 64.341 63.200 0.190 0.000 1.041 174 S HN 0.571 nan 8.310 nan 0.000 0.483 175 I N 3.457 124.063 120.570 0.061 0.000 2.498 175 I HA 0.408 4.578 4.170 0.000 0.000 0.290 175 I C -0.901 175.240 176.117 0.041 0.000 1.032 175 I CA -0.635 60.693 61.300 0.046 0.000 1.073 175 I CB 2.024 40.055 38.000 0.051 0.000 1.251 175 I HN 0.576 nan 8.210 nan 0.000 0.426 176 D N 5.872 126.288 120.400 0.027 0.000 2.391 176 D HA 0.740 5.380 4.640 0.000 0.000 0.245 176 D C -1.323 174.998 176.300 0.034 0.000 1.069 176 D CA -0.091 53.923 54.000 0.022 0.000 0.831 176 D CB 2.330 43.126 40.800 -0.006 0.000 1.204 176 D HN 0.686 nan 8.370 nan 0.000 0.503 177 A N 2.854 125.711 122.820 0.062 0.000 2.606 177 A HA 0.520 4.840 4.320 0.000 0.000 0.293 177 A C -1.520 176.134 177.584 0.116 0.000 1.082 177 A CA -0.608 51.471 52.037 0.070 0.000 0.685 177 A CB 1.612 20.642 19.000 0.049 0.000 1.284 177 A HN 0.309 nan 8.150 nan 0.000 0.408 178 V N 2.662 122.608 119.914 0.054 0.000 2.398 178 V HA 0.370 4.490 4.120 0.000 0.000 0.286 178 V C -0.465 175.621 176.094 -0.013 0.000 1.026 178 V CA -0.343 61.950 62.300 -0.012 0.000 0.868 178 V CB 1.200 32.932 31.823 -0.152 0.000 0.982 178 V HN 0.846 nan 8.190 nan 0.000 0.443 179 H N 5.127 124.113 119.070 -0.140 0.000 2.541 179 H HA 0.221 4.777 4.556 0.000 0.000 0.316 179 H C -0.283 174.963 175.328 -0.138 0.000 1.043 179 H CA -0.271 55.747 56.048 -0.050 0.000 1.232 179 H CB 1.366 31.123 29.762 -0.008 0.000 1.406 179 H HN 0.660 nan 8.280 nan 0.000 0.469 180 Y N 1.053 121.399 120.300 0.077 0.000 2.574 180 Y HA -0.187 4.363 4.550 0.000 0.000 0.294 180 Y C 2.606 178.516 175.900 0.017 0.000 1.142 180 Y CA 0.663 58.787 58.100 0.041 0.000 1.314 180 Y CB -0.161 38.312 38.460 0.022 0.000 0.991 180 Y HN 0.678 nan 8.280 nan 0.000 0.555 181 C N -3.374 115.993 119.300 0.111 0.000 2.456 181 C HA 0.067 4.527 4.460 0.000 0.000 0.279 181 C C 2.113 177.045 174.990 -0.097 0.000 1.427 181 C CA 0.051 59.030 59.018 -0.065 0.000 1.778 181 C CB -1.366 26.276 27.740 -0.164 0.000 1.842 181 C HN 0.273 nan 8.230 nan 0.000 0.531 182 V N 0.880 120.774 119.914 -0.033 0.000 2.672 182 V HA 0.007 4.127 4.120 0.000 0.000 0.242 182 V C 2.800 178.856 176.094 -0.063 0.000 1.059 182 V CA 1.745 64.013 62.300 -0.053 0.000 1.081 182 V CB -0.492 31.298 31.823 -0.055 0.000 0.752 182 V HN 0.546 nan 8.190 nan 0.000 0.472 183 K N 1.024 121.364 120.400 -0.099 0.000 2.044 183 K HA 0.035 4.355 4.320 0.000 0.000 0.204 183 K C 1.595 178.183 176.600 -0.020 0.000 1.049 183 K CA 1.450 57.663 56.287 -0.122 0.000 0.945 183 K CB -0.099 32.192 32.500 -0.349 0.000 0.724 183 K HN 0.394 nan 8.250 nan 0.000 0.440 184 A N 1.010 123.868 122.820 0.064 0.000 2.500 184 A HA 0.217 4.537 4.320 0.000 0.000 0.267 184 A C 0.212 177.830 177.584 0.056 0.000 1.290 184 A CA -0.482 51.620 52.037 0.108 0.000 0.928 184 A CB 0.094 19.227 19.000 0.222 0.000 1.066 184 A HN 0.253 nan 8.150 nan 0.000 0.516 185 R N -2.443 118.066 120.500 0.015 0.000 2.728 185 R HA 0.463 4.803 4.340 0.000 0.000 0.274 185 R C 0.753 177.032 176.300 -0.034 0.000 1.030 185 R CA 0.242 56.336 56.100 -0.011 0.000 0.876 185 R CB 0.155 30.434 30.300 -0.034 0.000 1.259 185 R HN 0.982 nan 8.270 nan 0.000 0.468 186 G N 2.216 110.998 108.800 -0.029 0.000 2.646 186 G HA2 -0.410 3.550 3.960 0.000 0.000 0.324 186 G HA3 -0.410 3.550 3.960 0.000 0.000 0.324 186 G C 0.695 175.587 174.900 -0.014 0.000 1.195 186 G CA 0.769 45.856 45.100 -0.022 0.000 0.976 186 G HN 0.609 nan 8.290 nan 0.000 0.546 187 I N 2.562 123.121 120.570 -0.019 0.000 2.614 187 I HA 0.087 4.257 4.170 0.000 0.000 0.258 187 I C 1.644 177.751 176.117 -0.016 0.000 1.189 187 I CA 1.556 62.847 61.300 -0.016 0.000 1.462 187 I CB -0.505 37.483 38.000 -0.019 0.000 1.092 187 I HN 0.513 nan 8.210 nan 0.000 0.442 188 R N 1.339 121.827 120.500 -0.020 0.000 3.251 188 R HA -0.219 4.121 4.340 0.000 0.000 0.249 188 R C -0.262 176.026 176.300 -0.020 0.000 0.949 188 R CA 0.739 56.830 56.100 -0.015 0.000 0.645 188 R CB -2.191 28.108 30.300 -0.002 0.000 1.065 188 R HN 0.426 nan 8.270 nan 0.000 0.452 189 D N 0.133 120.513 120.400 -0.034 0.000 2.393 189 D HA 0.261 4.901 4.640 0.000 0.000 0.232 189 D C 1.059 177.330 176.300 -0.048 0.000 1.192 189 D CA 0.457 54.436 54.000 -0.036 0.000 0.882 189 D CB 0.938 41.715 40.800 -0.039 0.000 1.038 189 D HN 0.368 nan 8.370 nan 0.000 0.499 190 A N 2.929 125.729 122.820 -0.033 0.000 2.121 190 A HA -0.101 4.219 4.320 0.000 0.000 0.218 190 A C 1.791 179.353 177.584 -0.037 0.000 1.154 190 A CA 1.697 53.714 52.037 -0.034 0.000 0.679 190 A CB -0.165 18.830 19.000 -0.009 0.000 0.795 190 A HN 0.617 nan 8.150 nan 0.000 0.458 191 T N -3.029 111.506 114.554 -0.032 0.000 2.969 191 T HA 0.178 4.528 4.350 0.000 0.000 0.250 191 T C 1.085 175.768 174.700 -0.028 0.000 1.021 191 T CA 0.554 62.639 62.100 -0.024 0.000 1.003 191 T CB -0.605 68.256 68.868 -0.011 0.000 1.040 191 T HN 0.514 nan 8.240 nan 0.000 0.492 192 S N 1.405 117.082 115.700 -0.037 0.000 2.600 192 S HA 0.715 5.185 4.470 0.000 0.000 0.265 192 S C -0.070 174.507 174.600 -0.038 0.000 1.325 192 S CA -0.354 57.825 58.200 -0.035 0.000 1.002 192 S CB 0.919 64.095 63.200 -0.040 0.000 0.921 192 S HN 1.032 nan 8.310 nan 0.000 0.554 193 A N 0.992 123.798 122.820 -0.024 0.000 2.594 193 A HA 0.694 5.014 4.320 0.000 0.000 0.295 193 A C -0.448 177.135 177.584 -0.003 0.000 1.071 193 A CA -0.893 51.141 52.037 -0.005 0.000 0.685 193 A CB 1.342 20.341 19.000 -0.000 0.000 1.285 193 A HN 0.818 nan 8.150 nan 0.000 0.405 194 T N 1.785 116.351 114.554 0.020 0.000 2.823 194 T HA 0.688 5.038 4.350 0.000 0.000 0.279 194 T C -0.379 174.342 174.700 0.035 0.000 0.998 194 T CA -0.178 61.927 62.100 0.008 0.000 0.994 194 T CB 1.407 70.257 68.868 -0.030 0.000 0.960 194 T HN 0.627 nan 8.240 nan 0.000 0.448 195 T N 2.949 117.516 114.554 0.022 0.000 2.824 195 T HA 0.692 5.042 4.350 0.000 0.000 0.282 195 T C -0.108 174.612 174.700 0.034 0.000 0.993 195 T CA -0.861 61.256 62.100 0.028 0.000 0.967 195 T CB 1.380 70.257 68.868 0.015 0.000 0.960 195 T HN 0.766 nan 8.240 nan 0.000 0.441 196 T N -0.403 114.178 114.554 0.046 0.000 2.900 196 T HA 0.849 5.199 4.350 0.000 0.000 0.295 196 T C -0.364 174.372 174.700 0.061 0.000 1.044 196 T CA -0.953 61.175 62.100 0.048 0.000 0.995 196 T CB 1.858 70.755 68.868 0.048 0.000 1.072 196 T HN 0.662 nan 8.240 nan 0.000 0.473 197 T N -1.294 113.299 114.554 0.066 0.000 2.903 197 T HA 0.741 5.091 4.350 0.000 0.000 0.299 197 T C -0.837 173.892 174.700 0.049 0.000 1.093 197 T CA -0.852 61.302 62.100 0.090 0.000 1.002 197 T CB 1.785 70.741 68.868 0.146 0.000 1.127 197 T HN 0.584 nan 8.240 nan 0.000 0.488 198 S N 1.916 117.625 115.700 0.015 0.000 2.756 198 S HA 0.525 4.995 4.470 0.000 0.000 0.303 198 S C -0.649 173.906 174.600 -0.075 0.000 1.135 198 S CA -0.774 57.413 58.200 -0.022 0.000 1.066 198 S CB 0.314 63.491 63.200 -0.038 0.000 1.008 198 S HN 0.651 nan 8.310 nan 0.000 0.482 199 L N 2.704 123.905 121.223 -0.038 0.000 2.307 199 L HA 0.848 5.188 4.340 0.000 0.000 0.284 199 L C 0.658 177.532 176.870 0.007 0.000 1.023 199 L CA -0.604 54.208 54.840 -0.046 0.000 0.810 199 L CB 1.637 43.725 42.059 0.048 0.000 1.231 199 L HN 0.707 nan 8.230 nan 0.000 0.423 200 G N 0.429 109.254 108.800 0.042 0.000 2.533 200 G HA2 0.604 4.564 3.960 0.000 0.000 0.304 200 G HA3 0.604 4.564 3.960 0.000 0.000 0.304 200 G C 0.074 175.068 174.900 0.157 0.000 1.263 200 G CA -0.047 45.098 45.100 0.076 0.000 0.964 200 G HN 0.905 nan 8.290 nan 0.000 0.479 201 G N -0.196 108.654 108.800 0.083 0.000 2.634 201 G HA2 -0.311 3.649 3.960 0.000 0.000 0.309 201 G HA3 -0.311 3.649 3.960 0.000 0.000 0.309 201 G C 1.398 176.299 174.900 0.000 0.000 1.265 201 G CA 0.611 45.739 45.100 0.048 0.000 0.998 201 G HN 1.149 nan 8.290 nan 0.000 0.551 202 L N -0.127 121.037 121.223 -0.097 0.000 2.187 202 L HA -0.021 4.319 4.340 0.000 0.000 0.213 202 L C 2.854 179.565 176.870 -0.267 0.000 1.100 202 L CA 1.518 56.225 54.840 -0.222 0.000 0.765 202 L CB -0.460 41.393 42.059 -0.343 0.000 0.904 202 L HN 0.424 nan 8.230 nan 0.000 0.437 203 F N 0.003 119.917 119.950 -0.060 0.000 2.407 203 F HA -0.161 4.366 4.527 0.000 0.000 0.299 203 F C 2.464 178.236 175.800 -0.047 0.000 1.097 203 F CA 1.056 59.013 58.000 -0.072 0.000 1.422 203 F CB -0.216 38.681 39.000 -0.172 0.000 1.067 203 F HN -0.032 nan 8.300 nan 0.000 0.539 204 K N -0.027 120.433 120.400 0.100 0.000 2.161 204 K HA 0.054 4.374 4.320 0.000 0.000 0.205 204 K C 2.154 178.759 176.600 0.007 0.000 1.035 204 K CA 1.221 57.541 56.287 0.056 0.000 0.970 204 K CB -0.459 32.068 32.500 0.045 0.000 0.866 204 K HN -0.074 nan 8.250 nan 0.000 0.461 205 S N 0.146 115.836 115.700 -0.016 0.000 2.354 205 S HA -0.099 4.371 4.470 0.000 0.000 0.219 205 S C 0.929 175.492 174.600 -0.061 0.000 1.035 205 S CA 1.219 59.397 58.200 -0.037 0.000 1.037 205 S CB -0.547 62.628 63.200 -0.043 0.000 0.956 205 S HN 0.364 nan 8.310 nan 0.000 0.428 206 S N 1.159 116.803 115.700 -0.092 0.000 2.448 206 S HA 0.181 4.651 4.470 0.000 0.000 0.279 206 S C 0.785 175.306 174.600 -0.132 0.000 1.195 206 S CA -0.534 57.601 58.200 -0.108 0.000 1.051 206 S CB 0.954 64.077 63.200 -0.128 0.000 0.948 206 S HN 0.434 nan 8.310 nan 0.000 0.493 207 Q N 4.048 123.757 119.800 -0.152 0.000 2.224 207 Q HA -0.170 4.170 4.340 0.000 0.000 0.203 207 Q C 1.774 177.610 176.000 -0.273 0.000 0.970 207 Q CA 1.847 57.480 55.803 -0.283 0.000 0.865 207 Q CB -0.111 28.472 28.738 -0.258 0.000 0.922 207 Q HN 0.905 nan 8.270 nan 0.000 0.445 208 N N -0.973 117.647 118.700 -0.133 0.000 2.080 208 N HA -0.139 4.601 4.740 0.000 0.000 0.189 208 N C 1.479 176.965 175.510 -0.041 0.000 1.036 208 N CA 2.303 55.316 53.050 -0.062 0.000 0.846 208 N CB -0.293 38.166 38.487 -0.048 0.000 1.015 208 N HN 0.074 nan 8.380 nan 0.000 0.423 209 T N 0.198 114.696 114.554 -0.093 0.000 2.708 209 T HA -0.134 4.216 4.350 0.000 0.000 0.266 209 T C 1.805 176.530 174.700 0.042 0.000 1.037 209 T CA 1.175 63.203 62.100 -0.119 0.000 1.146 209 T CB -0.363 68.299 68.868 -0.344 0.000 0.865 209 T HN 0.289 nan 8.240 nan 0.000 0.435 210 R N 0.328 120.842 120.500 0.024 0.000 2.112 210 R HA -0.187 4.153 4.340 0.000 0.000 0.242 210 R C 2.211 178.698 176.300 0.311 0.000 1.137 210 R CA 2.087 58.287 56.100 0.167 0.000 0.944 210 R CB -0.398 29.882 30.300 -0.034 0.000 0.857 210 R HN 0.634 nan 8.270 nan 0.000 0.435 211 H N -0.861 118.299 119.070 0.150 0.000 2.462 211 H HA -0.009 4.547 4.556 0.000 0.000 0.292 211 H C 1.919 177.318 175.328 0.118 0.000 1.049 211 H CA 0.851 56.970 56.048 0.119 0.000 1.334 211 H CB 0.241 30.047 29.762 0.073 0.000 1.404 211 H HN 0.457 nan 8.280 nan 0.000 0.544 212 E N 0.550 120.899 120.200 0.248 0.000 2.077 212 E HA -0.178 4.172 4.350 0.000 0.000 0.193 212 E C 1.656 178.386 176.600 0.217 0.000 0.989 212 E CA 0.947 57.461 56.400 0.189 0.000 0.800 212 E CB -0.065 29.729 29.700 0.156 0.000 0.746 212 E HN 0.353 nan 8.360 nan 0.000 0.452 213 F N 1.576 121.640 119.950 0.191 0.000 2.060 213 F HA -0.151 4.376 4.527 0.000 0.000 0.295 213 F C 1.941 177.791 175.800 0.084 0.000 1.120 213 F CA 1.319 59.418 58.000 0.165 0.000 1.205 213 F CB -0.310 38.844 39.000 0.257 0.000 0.986 213 F HN -0.104 nan 8.300 nan 0.000 0.470 214 L N 0.304 121.540 121.223 0.021 0.000 2.079 214 L HA -0.234 4.106 4.340 0.000 0.000 0.210 214 L C 2.710 179.497 176.870 -0.139 0.000 1.081 214 L CA 1.797 56.573 54.840 -0.107 0.000 0.752 214 L CB -0.839 41.293 42.059 0.121 0.000 0.896 214 L HN 0.211 nan 8.230 nan 0.000 0.433 215 R N 0.761 121.234 120.500 -0.045 0.000 2.073 215 R HA -0.162 4.178 4.340 0.000 0.000 0.234 215 R C 2.356 178.624 176.300 -0.054 0.000 1.134 215 R CA 1.484 57.577 56.100 -0.012 0.000 0.952 215 R CB -0.284 30.045 30.300 0.048 0.000 0.850 215 R HN 0.279 nan 8.270 nan 0.000 0.433 216 A N 1.161 123.871 122.820 -0.182 0.000 1.972 216 A HA 0.018 4.338 4.320 0.000 0.000 0.219 216 A C 0.994 178.168 177.584 -0.684 0.000 1.169 216 A CA 0.933 52.716 52.037 -0.424 0.000 0.635 216 A CB -0.430 18.391 19.000 -0.298 0.000 0.810 216 A HN 0.184 nan 8.150 nan 0.000 0.446 217 V N 0.144 119.735 119.914 -0.540 0.000 2.694 217 V HA 0.187 4.307 4.120 0.000 0.000 0.306 217 V C 0.854 176.804 176.094 -0.239 0.000 1.054 217 V CA 0.678 62.711 62.300 -0.445 0.000 1.161 217 V CB -0.222 31.333 31.823 -0.446 0.000 0.916 217 V HN 0.842 nan 8.190 nan 0.000 0.490 218 R N 3.240 123.638 120.500 -0.170 0.000 2.496 218 R HA -0.169 4.171 4.340 0.000 0.000 0.326 218 R C -1.247 175.161 176.300 0.181 0.000 1.032 218 R CA 0.546 56.622 56.100 -0.041 0.000 0.827 218 R CB -1.897 28.383 30.300 -0.034 0.000 2.368 218 R HN 0.875 nan 8.270 nan 0.000 0.490 219 H N 3.817 122.838 119.070 -0.080 0.000 2.887 219 H HA 0.281 4.837 4.556 0.000 0.000 0.300 219 H C -0.437 174.882 175.328 -0.016 0.000 1.038 219 H CA -0.648 55.384 56.048 -0.028 0.000 1.352 219 H CB 0.664 30.413 29.762 -0.021 0.000 1.473 219 H HN 0.335 nan 8.280 nan 0.000 0.503 220 H N 3.921 123.029 119.070 0.064 0.000 3.217 220 H HA -0.080 4.476 4.556 0.000 0.000 0.272 220 H C 0.305 175.648 175.328 0.025 0.000 0.929 220 H CA 0.822 56.888 56.048 0.030 0.000 1.425 220 H CB -0.337 29.427 29.762 0.005 0.000 1.505 220 H HN 0.795 nan 8.280 nan 0.000 0.542 221 N N 0.000 118.788 118.700 0.146 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 53.113 53.050 0.105 0.000 0.885 221 N CB 0.000 38.559 38.487 0.119 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667