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 1n3r_1_E 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 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 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 2 S N 0.536 116.203 115.700 -0.056 0.000 3.571 2 S HA 0.525 4.995 4.470 0.000 0.000 0.175 2 S C -0.723 173.857 174.600 -0.033 0.000 0.907 2 S CA -0.196 57.964 58.200 -0.066 0.000 1.087 2 S CB 0.087 63.207 63.200 -0.134 0.000 1.471 2 S HN 0.427 nan 8.310 nan 0.000 0.877 3 L N 1.651 122.856 121.223 -0.030 0.000 2.613 3 L HA 0.556 4.896 4.340 0.000 0.000 0.275 3 L C -0.869 175.992 176.870 -0.016 0.000 1.453 3 L CA -0.128 54.706 54.840 -0.010 0.000 0.725 3 L CB 1.115 43.182 42.059 0.014 0.000 1.013 3 L HN 0.460 nan 8.230 nan 0.000 0.520 4 S N -0.756 114.919 115.700 -0.041 0.000 2.751 4 S HA 0.162 4.632 4.470 0.000 0.000 0.289 4 S C 0.231 174.790 174.600 -0.069 0.000 0.965 4 S CA -0.662 57.513 58.200 -0.042 0.000 0.855 4 S CB 1.102 64.283 63.200 -0.032 0.000 1.068 4 S HN 0.388 nan 8.310 nan 0.000 0.462 5 K N 1.632 122.005 120.400 -0.045 0.000 2.026 5 K HA -0.128 4.192 4.320 0.000 0.000 0.208 5 K C 1.409 177.965 176.600 -0.073 0.000 1.048 5 K CA 2.084 58.343 56.287 -0.046 0.000 0.929 5 K CB -0.242 32.245 32.500 -0.020 0.000 0.713 5 K HN 0.562 nan 8.250 nan 0.000 0.439 6 E N 0.829 120.988 120.200 -0.068 0.000 2.028 6 E HA -0.132 4.218 4.350 0.000 0.000 0.191 6 E C 1.981 178.383 176.600 -0.330 0.000 0.988 6 E CA 1.309 57.653 56.400 -0.093 0.000 0.799 6 E CB -0.363 29.366 29.700 0.047 0.000 0.755 6 E HN 0.321 nan 8.360 nan 0.000 0.447 7 A N 1.226 123.743 122.820 -0.506 0.000 1.892 7 A HA -0.216 4.104 4.320 0.000 0.000 0.218 7 A C 2.386 179.697 177.584 -0.454 0.000 1.188 7 A CA 2.345 53.914 52.037 -0.779 0.000 0.631 7 A CB -1.066 17.680 19.000 -0.423 0.000 0.822 7 A HN 0.292 nan 8.150 nan 0.000 0.447 8 A N -0.386 122.274 122.820 -0.268 0.000 1.877 8 A HA -0.025 4.295 4.320 0.000 0.000 0.216 8 A C 2.181 179.673 177.584 -0.154 0.000 1.186 8 A CA 1.456 53.383 52.037 -0.183 0.000 0.620 8 A CB -0.655 18.278 19.000 -0.111 0.000 0.822 8 A HN 0.477 nan 8.150 nan 0.000 0.443 9 L N -0.485 120.660 121.223 -0.129 0.000 2.042 9 L HA -0.205 4.135 4.340 0.000 0.000 0.210 9 L C 2.562 179.389 176.870 -0.073 0.000 1.076 9 L CA 1.333 56.122 54.840 -0.085 0.000 0.749 9 L CB -0.683 41.344 42.059 -0.053 0.000 0.893 9 L HN 0.275 nan 8.230 nan 0.000 0.432 10 V N -0.727 119.135 119.914 -0.086 0.000 2.229 10 V HA -0.316 3.804 4.120 0.000 0.000 0.243 10 V C 2.456 178.568 176.094 0.029 0.000 1.042 10 V CA 2.095 64.410 62.300 0.025 0.000 1.000 10 V CB -0.742 31.155 31.823 0.124 0.000 0.637 10 V HN 0.499 nan 8.190 nan 0.000 0.446 11 H N 0.839 119.766 119.070 -0.238 0.000 2.394 11 H HA -0.223 4.333 4.556 0.000 0.000 0.297 11 H C 2.167 177.393 175.328 -0.170 0.000 1.113 11 H CA 2.454 58.286 56.048 -0.360 0.000 1.277 11 H CB -0.085 29.111 29.762 -0.943 0.000 1.370 11 H HN 0.588 nan 8.280 nan 0.000 0.506 12 E N -0.598 119.431 120.200 -0.284 0.000 2.152 12 E HA -0.017 4.333 4.350 0.000 0.000 0.192 12 E C 2.368 178.865 176.600 -0.172 0.000 0.983 12 E CA 0.653 56.889 56.400 -0.274 0.000 0.818 12 E CB -0.060 29.543 29.700 -0.162 0.000 0.758 12 E HN 0.605 nan 8.360 nan 0.000 0.467 13 A N 0.919 123.679 122.820 -0.099 0.000 1.968 13 A HA -0.070 4.250 4.320 0.000 0.000 0.217 13 A C 2.093 179.652 177.584 -0.043 0.000 1.169 13 A CA 0.796 52.802 52.037 -0.051 0.000 0.638 13 A CB -0.312 18.680 19.000 -0.013 0.000 0.812 13 A HN 0.115 nan 8.150 nan 0.000 0.446 14 L N -0.908 120.296 121.223 -0.032 0.000 2.209 14 L HA -0.050 4.290 4.340 0.000 0.000 0.207 14 L C 2.324 179.168 176.870 -0.043 0.000 1.094 14 L CA 0.461 55.297 54.840 -0.007 0.000 0.790 14 L CB -0.277 41.836 42.059 0.090 0.000 0.932 14 L HN 0.199 nan 8.230 nan 0.000 0.447 15 V N 0.280 120.118 119.914 -0.126 0.000 2.626 15 V HA -0.173 3.947 4.120 0.000 0.000 0.252 15 V C 2.392 178.430 176.094 -0.094 0.000 1.067 15 V CA 1.527 63.743 62.300 -0.140 0.000 1.081 15 V CB -0.610 31.043 31.823 -0.284 0.000 0.686 15 V HN 0.448 nan 8.190 nan 0.000 0.468 16 A N -0.648 122.118 122.820 -0.091 0.000 2.252 16 A HA 0.048 4.368 4.320 0.000 0.000 0.207 16 A C 2.000 179.559 177.584 -0.042 0.000 1.194 16 A CA 0.764 52.763 52.037 -0.063 0.000 0.809 16 A CB -0.334 18.630 19.000 -0.061 0.000 0.814 16 A HN 0.455 nan 8.150 nan 0.000 0.482 17 R N -2.095 118.383 120.500 -0.037 0.000 2.519 17 R HA 0.273 4.613 4.340 0.000 0.000 0.375 17 R C 0.838 177.125 176.300 -0.021 0.000 0.926 17 R CA 0.754 56.839 56.100 -0.026 0.000 1.166 17 R CB 0.395 30.681 30.300 -0.024 0.000 1.626 17 R HN 0.622 nan 8.270 nan 0.000 0.529 18 G N 1.205 109.992 108.800 -0.022 0.000 2.273 18 G HA2 -0.270 3.690 3.960 0.000 0.000 0.280 18 G HA3 -0.270 3.690 3.960 0.000 0.000 0.280 18 G C 0.297 175.193 174.900 -0.007 0.000 1.047 18 G CA 0.561 45.653 45.100 -0.013 0.000 0.869 18 G HN 0.345 nan 8.290 nan 0.000 0.502 19 L N -1.036 120.184 121.223 -0.005 0.000 2.664 19 L HA 0.270 4.610 4.340 0.000 0.000 0.233 19 L C 1.090 177.977 176.870 0.029 0.000 1.113 19 L CA -0.292 54.546 54.840 -0.003 0.000 0.896 19 L CB 0.168 42.211 42.059 -0.028 0.000 1.163 19 L HN 0.127 nan 8.230 nan 0.000 0.497 20 E N 1.244 121.480 120.200 0.061 0.000 2.360 20 E HA 0.077 4.427 4.350 0.000 0.000 0.269 20 E C -0.142 176.516 176.600 0.096 0.000 1.022 20 E CA 0.084 56.564 56.400 0.133 0.000 0.887 20 E CB 1.006 30.809 29.700 0.172 0.000 0.990 20 E HN -0.030 nan 8.360 nan 0.000 0.426 21 T N 5.683 120.301 114.554 0.107 0.000 2.866 21 T HA 0.034 4.384 4.350 0.000 0.000 0.293 21 T C -2.200 172.523 174.700 0.038 0.000 1.005 21 T CA -0.658 61.470 62.100 0.046 0.000 1.162 21 T CB -0.028 68.849 68.868 0.015 0.000 0.968 21 T HN 0.144 nan 8.240 nan 0.000 0.530 22 P HA 0.140 nan 4.420 nan 0.000 0.252 22 P C -0.905 176.396 177.300 0.002 0.000 1.183 22 P CA 0.056 63.160 63.100 0.007 0.000 0.973 22 P CB 0.037 31.732 31.700 -0.008 0.000 0.990 23 L N 3.467 124.703 121.223 0.021 0.000 2.354 23 L HA 0.501 4.841 4.340 0.000 0.000 0.269 23 L C 0.558 177.437 176.870 0.014 0.000 1.005 23 L CA -0.580 54.270 54.840 0.017 0.000 0.819 23 L CB 1.885 43.968 42.059 0.039 0.000 1.311 23 L HN 0.130 nan 8.230 nan 0.000 0.423 24 R N 1.972 122.472 120.500 0.001 0.000 2.407 24 R HA 0.496 4.836 4.340 0.000 0.000 0.303 24 R C -2.225 174.071 176.300 -0.007 0.000 0.981 24 R CA -1.684 54.413 56.100 -0.005 0.000 0.905 24 R CB 1.168 31.459 30.300 -0.016 0.000 1.099 24 R HN 0.381 nan 8.270 nan 0.000 0.459 25 P HA -0.026 nan 4.420 nan 0.000 0.258 25 P C -2.077 175.201 177.300 -0.038 0.000 1.172 25 P CA -0.607 62.488 63.100 -0.009 0.000 0.762 25 P CB 0.368 32.063 31.700 -0.008 0.000 0.764 26 P HA -0.211 nan 4.420 nan 0.000 0.217 26 P C 0.816 178.022 177.300 -0.156 0.000 1.148 26 P CA 0.987 64.042 63.100 -0.075 0.000 0.834 26 P CB 0.056 31.736 31.700 -0.034 0.000 0.783 27 V N -3.290 116.562 119.914 -0.103 0.000 0.672 27 V HA -0.325 3.795 4.120 0.000 0.000 0.092 27 V C 0.717 176.778 176.094 -0.054 0.000 1.066 27 V CA 2.217 64.455 62.300 -0.103 0.000 3.159 27 V CB -2.230 29.484 31.823 -0.183 0.000 0.346 27 V HN 0.464 nan 8.190 nan 0.000 0.322 28 H N 1.256 120.339 119.070 0.022 0.000 2.479 28 H HA 0.745 5.301 4.556 0.000 0.000 0.335 28 H C -0.295 175.048 175.328 0.024 0.000 1.142 28 H CA -0.762 55.299 56.048 0.021 0.000 1.234 28 H CB 0.767 30.541 29.762 0.020 0.000 1.503 28 H HN 0.572 nan 8.280 nan 0.000 0.510 29 E N 2.825 123.154 120.200 0.214 0.000 1.979 29 E HA 0.044 4.394 4.350 0.000 0.000 0.285 29 E C -0.183 176.522 176.600 0.174 0.000 1.188 29 E CA -0.358 56.133 56.400 0.152 0.000 1.214 29 E CB 0.168 29.920 29.700 0.088 0.000 1.210 29 E HN 0.586 nan 8.360 nan 0.000 0.477 30 M N 1.905 121.669 119.600 0.275 0.000 2.250 30 M HA -0.045 4.435 4.480 0.000 0.000 0.337 30 M C 0.142 176.506 176.300 0.106 0.000 1.161 30 M CA 0.116 55.522 55.300 0.176 0.000 1.088 30 M CB 0.462 33.198 32.600 0.227 0.000 1.639 30 M HN 0.104 nan 8.290 nan 0.000 0.447 31 D N 3.573 124.015 120.400 0.069 0.000 2.533 31 D HA -0.067 4.573 4.640 0.000 0.000 0.236 31 D C 0.743 177.082 176.300 0.064 0.000 1.137 31 D CA 0.510 54.544 54.000 0.056 0.000 0.867 31 D CB 0.611 41.435 40.800 0.039 0.000 1.170 31 D HN 0.758 nan 8.370 nan 0.000 0.474 32 N N 2.749 121.485 118.700 0.061 0.000 2.021 32 N HA -0.239 4.501 4.740 0.000 0.000 0.198 32 N C 1.103 176.654 175.510 0.068 0.000 1.041 32 N CA 1.880 54.969 53.050 0.066 0.000 0.862 32 N CB 0.035 38.557 38.487 0.057 0.000 1.048 32 N HN 0.584 nan 8.380 nan 0.000 0.427 33 E N -1.195 119.040 120.200 0.058 0.000 2.097 33 E HA -0.173 4.177 4.350 0.000 0.000 0.196 33 E C 1.809 178.445 176.600 0.059 0.000 1.000 33 E CA 1.644 58.079 56.400 0.058 0.000 0.804 33 E CB -0.300 29.426 29.700 0.043 0.000 0.740 33 E HN 0.373 nan 8.360 nan 0.000 0.454 34 T N 0.724 115.311 114.554 0.054 0.000 2.803 34 T HA -0.154 4.196 4.350 0.000 0.000 0.269 34 T C 1.697 176.440 174.700 0.071 0.000 1.052 34 T CA 1.143 63.275 62.100 0.053 0.000 1.136 34 T CB -0.116 68.782 68.868 0.049 0.000 0.864 34 T HN 0.162 nan 8.240 nan 0.000 0.467 35 R N 0.727 121.279 120.500 0.087 0.000 2.093 35 R HA 0.081 4.421 4.340 0.000 0.000 0.224 35 R C 2.545 178.914 176.300 0.116 0.000 1.101 35 R CA 0.818 56.983 56.100 0.109 0.000 0.979 35 R CB -0.069 30.299 30.300 0.115 0.000 0.877 35 R HN 0.367 nan 8.270 nan 0.000 0.441 36 K N 0.660 121.123 120.400 0.105 0.000 2.057 36 K HA -0.103 4.217 4.320 0.000 0.000 0.207 36 K C 2.287 178.948 176.600 0.102 0.000 1.049 36 K CA 1.819 58.171 56.287 0.110 0.000 0.931 36 K CB -0.130 32.439 32.500 0.115 0.000 0.714 36 K HN 0.175 nan 8.250 nan 0.000 0.440 37 S N 1.425 117.172 115.700 0.077 0.000 2.382 37 S HA -0.106 4.364 4.470 0.000 0.000 0.228 37 S C 2.078 176.698 174.600 0.032 0.000 1.027 37 S CA 0.845 59.073 58.200 0.046 0.000 0.991 37 S CB -0.520 62.694 63.200 0.024 0.000 0.823 37 S HN 0.170 nan 8.310 nan 0.000 0.469 38 L N 0.645 121.901 121.223 0.055 0.000 2.044 38 L HA 0.060 4.400 4.340 0.000 0.000 0.205 38 L C 2.687 179.624 176.870 0.111 0.000 1.075 38 L CA 1.159 56.027 54.840 0.047 0.000 0.747 38 L CB -0.545 41.581 42.059 0.112 0.000 0.903 38 L HN 0.290 nan 8.230 nan 0.000 0.435 39 I N 0.068 120.747 120.570 0.182 0.000 2.127 39 I HA -0.320 3.850 4.170 0.000 0.000 0.241 39 I C 2.872 179.077 176.117 0.146 0.000 1.075 39 I CA 1.288 62.724 61.300 0.228 0.000 1.334 39 I CB -0.579 37.543 38.000 0.202 0.000 1.040 39 I HN 0.218 nan 8.210 nan 0.000 0.405 40 A N 1.161 124.033 122.820 0.086 0.000 1.903 40 A HA -0.232 4.088 4.320 0.000 0.000 0.219 40 A C 2.431 180.035 177.584 0.034 0.000 1.191 40 A CA 2.312 54.382 52.037 0.054 0.000 0.638 40 A CB -1.618 17.425 19.000 0.072 0.000 0.823 40 A HN 0.513 nan 8.150 nan 0.000 0.451 41 G N -1.604 107.192 108.800 -0.005 0.000 2.440 41 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 41 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 41 G C 1.525 176.378 174.900 -0.078 0.000 1.154 41 G CA 1.160 46.215 45.100 -0.075 0.000 0.767 41 G HN 0.684 nan 8.290 nan 0.000 0.552 42 H N -0.307 118.787 119.070 0.040 0.000 2.357 42 H HA 0.032 4.588 4.556 0.000 0.000 0.301 42 H C 2.799 178.149 175.328 0.037 0.000 1.082 42 H CA 1.253 57.326 56.048 0.042 0.000 1.342 42 H CB -0.128 29.669 29.762 0.058 0.000 1.389 42 H HN 0.191 nan 8.280 nan 0.000 0.511 43 M N 0.223 119.915 119.600 0.153 0.000 2.117 43 M HA -0.125 4.355 4.480 0.000 0.000 0.262 43 M C 2.305 178.638 176.300 0.055 0.000 1.065 43 M CA 1.156 56.507 55.300 0.086 0.000 1.114 43 M CB -1.244 31.377 32.600 0.036 0.000 1.361 43 M HN 0.150 nan 8.290 nan 0.000 0.408 44 T N 0.537 115.114 114.554 0.039 0.000 2.699 44 T HA -0.167 4.183 4.350 0.000 0.000 0.268 44 T C 1.760 176.476 174.700 0.027 0.000 1.036 44 T CA 1.318 63.431 62.100 0.022 0.000 1.147 44 T CB -0.151 68.721 68.868 0.007 0.000 0.862 44 T HN 0.331 nan 8.240 nan 0.000 0.446 45 E N 0.666 120.890 120.200 0.039 0.000 2.077 45 E HA -0.032 4.318 4.350 0.000 0.000 0.193 45 E C 2.301 178.930 176.600 0.048 0.000 0.989 45 E CA 0.806 57.233 56.400 0.045 0.000 0.800 45 E CB -0.347 29.395 29.700 0.070 0.000 0.746 45 E HN 0.530 nan 8.360 nan 0.000 0.452 46 I N 0.633 121.238 120.570 0.059 0.000 2.179 46 I HA -0.274 3.896 4.170 0.000 0.000 0.242 46 I C 2.554 178.692 176.117 0.036 0.000 1.088 46 I CA 1.067 62.397 61.300 0.050 0.000 1.357 46 I CB -0.269 37.766 38.000 0.058 0.000 1.051 46 I HN 0.079 nan 8.210 nan 0.000 0.409 47 M N -0.349 119.269 119.600 0.031 0.000 2.296 47 M HA -0.208 4.272 4.480 0.000 0.000 0.265 47 M C 2.209 178.520 176.300 0.018 0.000 1.064 47 M CA 1.625 56.938 55.300 0.022 0.000 1.109 47 M CB -0.307 32.302 32.600 0.016 0.000 1.396 47 M HN 0.271 nan 8.290 nan 0.000 0.430 48 Q N 0.250 120.062 119.800 0.020 0.000 2.096 48 Q HA -0.018 4.322 4.340 0.000 0.000 0.197 48 Q C 1.999 178.010 176.000 0.017 0.000 0.964 48 Q CA 0.985 56.798 55.803 0.016 0.000 0.838 48 Q CB -0.040 28.706 28.738 0.015 0.000 0.906 48 Q HN 0.499 nan 8.270 nan 0.000 0.444 49 L N 0.474 121.710 121.223 0.022 0.000 2.353 49 L HA -0.122 4.218 4.340 0.000 0.000 0.220 49 L C 1.490 178.371 176.870 0.019 0.000 1.133 49 L CA 0.691 55.543 54.840 0.021 0.000 0.798 49 L CB 0.021 42.096 42.059 0.026 0.000 0.922 49 L HN 0.212 nan 8.230 nan 0.000 0.445 50 L N -0.309 120.925 121.223 0.019 0.000 2.791 50 L HA 0.164 4.504 4.340 0.000 0.000 0.239 50 L C 0.191 177.069 176.870 0.013 0.000 1.203 50 L CA -0.256 54.594 54.840 0.017 0.000 1.002 50 L CB -0.223 41.847 42.059 0.019 0.000 1.295 50 L HN 0.300 nan 8.230 nan 0.000 0.504 51 N N 1.306 120.014 118.700 0.012 0.000 2.714 51 N HA -0.192 4.548 4.740 0.000 0.000 0.252 51 N C -0.469 175.046 175.510 0.009 0.000 1.014 51 N CA 0.872 53.928 53.050 0.010 0.000 0.735 51 N CB -1.196 37.297 38.487 0.009 0.000 0.924 51 N HN 0.374 nan 8.380 nan 0.000 0.540 52 L N 0.310 121.538 121.223 0.009 0.000 2.295 52 L HA 0.242 4.582 4.340 0.000 0.000 0.285 52 L C 0.778 177.652 176.870 0.006 0.000 1.035 52 L CA -0.713 54.131 54.840 0.007 0.000 0.806 52 L CB 1.285 43.349 42.059 0.008 0.000 1.214 52 L HN -0.089 nan 8.230 nan 0.000 0.426 53 D N 2.980 123.383 120.400 0.004 0.000 2.489 53 D HA 0.089 4.729 4.640 0.000 0.000 0.237 53 D C 1.192 177.494 176.300 0.002 0.000 1.212 53 D CA 0.161 54.163 54.000 0.003 0.000 1.058 53 D CB 0.358 41.160 40.800 0.002 0.000 1.098 53 D HN 0.401 nan 8.370 nan 0.000 0.509 54 L N 2.087 123.311 121.223 0.003 0.000 2.127 54 L HA -0.197 4.143 4.340 0.000 0.000 0.211 54 L C 2.474 179.345 176.870 0.000 0.000 1.089 54 L CA 1.029 55.871 54.840 0.002 0.000 0.757 54 L CB -0.473 41.587 42.059 0.002 0.000 0.899 54 L HN 0.405 nan 8.230 nan 0.000 0.434 55 A N -0.072 122.748 122.820 -0.000 0.000 1.958 55 A HA -0.268 4.052 4.320 0.000 0.000 0.221 55 A C 1.086 178.669 177.584 -0.001 0.000 1.178 55 A CA 1.432 53.468 52.037 -0.001 0.000 0.642 55 A CB -0.802 18.197 19.000 -0.001 0.000 0.816 55 A HN 0.476 nan 8.150 nan 0.000 0.453 56 D N -0.164 120.236 120.400 -0.001 0.000 2.443 56 D HA -0.005 4.635 4.640 0.000 0.000 0.234 56 D C 1.141 177.440 176.300 -0.001 0.000 1.172 56 D CA 0.680 54.679 54.000 -0.001 0.000 0.878 56 D CB 0.485 41.285 40.800 -0.000 0.000 1.204 56 D HN 0.446 nan 8.370 nan 0.000 0.453 57 D N 1.264 121.663 120.400 -0.002 0.000 2.218 57 D HA -0.176 4.464 4.640 0.000 0.000 0.204 57 D C 1.427 177.726 176.300 -0.001 0.000 0.976 57 D CA 0.738 54.737 54.000 -0.002 0.000 0.853 57 D CB -0.119 40.680 40.800 -0.002 0.000 0.939 57 D HN 0.252 nan 8.370 nan 0.000 0.481 58 S N 0.392 116.091 115.700 -0.001 0.000 2.324 58 S HA 0.037 4.507 4.470 0.000 0.000 0.210 58 S C 2.140 176.739 174.600 -0.001 0.000 1.027 58 S CA -0.066 58.133 58.200 -0.002 0.000 0.945 58 S CB -0.444 62.754 63.200 -0.004 0.000 0.908 58 S HN 0.218 nan 8.310 nan 0.000 0.496 59 L N 1.805 123.026 121.223 -0.002 0.000 2.651 59 L HA -0.071 4.269 4.340 0.000 0.000 0.236 59 L C 2.440 179.311 176.870 0.002 0.000 1.173 59 L CA 0.668 55.507 54.840 -0.002 0.000 0.843 59 L CB -0.570 41.489 42.059 -0.001 0.000 0.964 59 L HN 0.501 nan 8.230 nan 0.000 0.454 60 M N -0.404 119.198 119.600 0.003 0.000 2.132 60 M HA -0.142 4.338 4.480 0.000 0.000 0.263 60 M C 1.664 177.973 176.300 0.015 0.000 1.065 60 M CA 1.633 56.936 55.300 0.006 0.000 1.122 60 M CB 0.192 32.794 32.600 0.002 0.000 1.365 60 M HN 0.118 nan 8.290 nan 0.000 0.411 61 E N -0.700 119.513 120.200 0.021 0.000 2.474 61 E HA 0.050 4.400 4.350 0.000 0.000 0.195 61 E C 1.651 178.277 176.600 0.044 0.000 1.039 61 E CA 0.380 56.810 56.400 0.049 0.000 0.881 61 E CB 0.052 29.785 29.700 0.055 0.000 0.970 61 E HN 0.457 nan 8.360 nan 0.000 0.486 62 T N 1.445 116.005 114.554 0.009 0.000 2.746 62 T HA -0.084 4.266 4.350 0.000 0.000 0.267 62 T C -0.938 173.743 174.700 -0.032 0.000 1.039 62 T CA 1.050 63.137 62.100 -0.021 0.000 1.142 62 T CB -0.814 68.040 68.868 -0.023 0.000 0.866 62 T HN 0.137 nan 8.240 nan 0.000 0.444 63 P HA -0.142 nan 4.420 nan 0.000 0.215 63 P C 1.211 178.515 177.300 0.006 0.000 1.157 63 P CA 1.253 64.350 63.100 -0.005 0.000 0.868 63 P CB -0.060 31.652 31.700 0.020 0.000 0.788 64 H N 0.051 119.091 119.070 -0.049 0.000 2.353 64 H HA -0.040 4.516 4.556 0.000 0.000 0.300 64 H C 1.997 177.287 175.328 -0.064 0.000 1.090 64 H CA 1.713 57.733 56.048 -0.046 0.000 1.327 64 H CB -0.407 29.335 29.762 -0.033 0.000 1.383 64 H HN -0.093 nan 8.280 nan 0.000 0.508 65 R N -0.151 120.191 120.500 -0.263 0.000 2.080 65 R HA -0.099 4.241 4.340 0.000 0.000 0.236 65 R C 2.635 178.762 176.300 -0.289 0.000 1.137 65 R CA 1.846 57.756 56.100 -0.316 0.000 0.943 65 R CB -0.407 29.791 30.300 -0.171 0.000 0.846 65 R HN 0.374 nan 8.270 nan 0.000 0.431 66 I N 0.731 121.146 120.570 -0.258 0.000 2.163 66 I HA -0.297 3.873 4.170 0.000 0.000 0.243 66 I C 2.678 178.497 176.117 -0.497 0.000 1.085 66 I CA 1.357 62.425 61.300 -0.388 0.000 1.347 66 I CB -0.497 37.283 38.000 -0.368 0.000 1.044 66 I HN 0.228 nan 8.210 nan 0.000 0.408 67 A N 0.553 123.190 122.820 -0.306 0.000 1.908 67 A HA -0.262 4.058 4.320 0.000 0.000 0.218 67 A C 2.437 179.951 177.584 -0.117 0.000 1.181 67 A CA 1.798 53.736 52.037 -0.165 0.000 0.627 67 A CB -0.531 18.454 19.000 -0.026 0.000 0.818 67 A HN 0.303 nan 8.150 nan 0.000 0.445 68 K N -0.761 119.516 120.400 -0.205 0.000 2.026 68 K HA -0.126 4.194 4.320 0.000 0.000 0.208 68 K C 2.141 178.668 176.600 -0.122 0.000 1.048 68 K CA 1.689 57.871 56.287 -0.176 0.000 0.929 68 K CB -0.330 31.972 32.500 -0.329 0.000 0.713 68 K HN 0.555 nan 8.250 nan 0.000 0.439 69 M N 0.032 119.528 119.600 -0.173 0.000 2.080 69 M HA -0.239 4.241 4.480 0.000 0.000 0.260 69 M C 1.837 178.093 176.300 -0.073 0.000 1.068 69 M CA 1.664 56.877 55.300 -0.146 0.000 1.109 69 M CB -0.194 32.295 32.600 -0.184 0.000 1.342 69 M HN 0.106 nan 8.290 nan 0.000 0.405 70 Y N -0.151 120.031 120.300 -0.196 0.000 2.114 70 Y HA -0.188 4.362 4.550 0.000 0.000 0.284 70 Y C 2.526 178.433 175.900 0.012 0.000 1.143 70 Y CA 1.422 59.427 58.100 -0.157 0.000 1.135 70 Y CB -1.426 37.093 38.460 0.099 0.000 0.980 70 Y HN 0.091 nan 8.280 nan 0.000 0.499 71 V N -0.010 120.026 119.914 0.204 0.000 2.283 71 V HA -0.184 3.936 4.120 0.000 0.000 0.243 71 V C 1.559 177.697 176.094 0.075 0.000 1.039 71 V CA 2.113 64.499 62.300 0.144 0.000 1.016 71 V CB -0.414 31.481 31.823 0.120 0.000 0.650 71 V HN 0.260 nan 8.190 nan 0.000 0.449 72 D N -1.138 119.279 120.400 0.028 0.000 2.360 72 D HA 0.077 4.717 4.640 0.000 0.000 0.210 72 D C 1.453 177.737 176.300 -0.026 0.000 1.047 72 D CA 0.324 54.327 54.000 0.004 0.000 0.854 72 D CB 0.661 41.457 40.800 -0.006 0.000 0.936 72 D HN 0.615 nan 8.370 nan 0.000 0.514 73 E N 0.448 120.614 120.200 -0.058 0.000 3.376 73 E HA 0.149 4.499 4.350 0.000 0.000 0.294 73 E C 2.120 178.632 176.600 -0.146 0.000 0.882 73 E CA -0.363 55.978 56.400 -0.098 0.000 1.130 73 E CB -0.072 29.555 29.700 -0.121 0.000 2.830 73 E HN 0.005 nan 8.360 nan 0.000 0.562 74 I N -0.574 119.835 120.570 -0.269 0.000 2.479 74 I HA -0.184 3.986 4.170 0.000 0.000 0.258 74 I C 0.892 176.834 176.117 -0.291 0.000 1.165 74 I CA 1.544 62.615 61.300 -0.382 0.000 1.422 74 I CB -0.254 37.368 38.000 -0.629 0.000 1.087 74 I HN 0.009 nan 8.210 nan 0.000 0.441 75 F N 1.633 121.504 119.950 -0.132 0.000 2.708 75 F HA 0.283 4.810 4.527 0.000 0.000 0.300 75 F C 2.271 177.983 175.800 -0.147 0.000 1.118 75 F CA -0.552 57.342 58.000 -0.176 0.000 1.307 75 F CB -0.737 38.144 39.000 -0.199 0.000 0.986 75 F HN 0.137 nan 8.300 nan 0.000 0.522 76 S N -0.492 115.219 115.700 0.019 0.000 2.400 76 S HA -0.147 4.323 4.470 0.000 0.000 0.232 76 S C 2.339 176.902 174.600 -0.062 0.000 1.025 76 S CA 1.344 59.541 58.200 -0.006 0.000 0.993 76 S CB -0.970 62.224 63.200 -0.011 0.000 0.808 76 S HN 0.393 nan 8.310 nan 0.000 0.478 77 G N 1.219 109.884 108.800 -0.226 0.000 2.625 77 G HA2 0.082 4.042 3.960 0.000 0.000 0.214 77 G HA3 0.082 4.042 3.960 0.000 0.000 0.214 77 G C 1.284 175.748 174.900 -0.727 0.000 1.132 77 G CA 0.478 45.150 45.100 -0.713 0.000 0.782 77 G HN 0.525 nan 8.290 nan 0.000 0.538 78 L N -0.170 120.866 121.223 -0.311 0.000 2.093 78 L HA 0.056 4.396 4.340 0.000 0.000 0.208 78 L C 0.861 177.670 176.870 -0.100 0.000 1.085 78 L CA 0.478 55.198 54.840 -0.201 0.000 0.755 78 L CB -0.100 41.895 42.059 -0.105 0.000 0.904 78 L HN 0.100 nan 8.230 nan 0.000 0.435 79 D N -1.321 119.063 120.400 -0.026 0.000 2.347 79 D HA 0.034 4.674 4.640 0.000 0.000 0.235 79 D C 0.618 177.004 176.300 0.143 0.000 1.149 79 D CA -0.233 53.811 54.000 0.072 0.000 0.850 79 D CB 0.689 41.530 40.800 0.068 0.000 1.061 79 D HN 0.002 nan 8.370 nan 0.000 0.487 80 Y N 2.633 123.015 120.300 0.137 0.000 2.569 80 Y HA -0.089 4.461 4.550 0.000 0.000 0.293 80 Y C 2.330 178.267 175.900 0.062 0.000 1.144 80 Y CA 0.967 59.157 58.100 0.149 0.000 1.321 80 Y CB -0.167 38.278 38.460 -0.026 0.000 0.982 80 Y HN 0.610 nan 8.280 nan 0.000 0.558 81 A N 0.225 123.145 122.820 0.166 0.000 2.076 81 A HA -0.191 4.129 4.320 0.000 0.000 0.220 81 A C 1.835 179.464 177.584 0.075 0.000 1.160 81 A CA 1.715 53.810 52.037 0.097 0.000 0.653 81 A CB -0.432 18.612 19.000 0.072 0.000 0.801 81 A HN 0.473 nan 8.150 nan 0.000 0.455 82 N N -1.341 117.413 118.700 0.091 0.000 2.336 82 N HA 0.064 4.804 4.740 0.000 0.000 0.189 82 N C -0.005 175.455 175.510 -0.083 0.000 1.113 82 N CA -0.193 52.889 53.050 0.053 0.000 0.858 82 N CB -0.054 38.502 38.487 0.115 0.000 0.970 82 N HN 0.474 nan 8.380 nan 0.000 0.471 83 F N 4.589 124.284 119.950 -0.426 0.000 2.629 83 F HA 0.032 4.559 4.527 0.000 0.000 0.369 83 F C -1.541 173.974 175.800 -0.476 0.000 1.125 83 F CA -1.384 56.067 58.000 -0.914 0.000 1.330 83 F CB 0.359 38.977 39.000 -0.636 0.000 1.071 83 F HN 0.023 nan 8.300 nan 0.000 0.595 84 P HA 0.071 nan 4.420 nan 0.000 0.274 84 P C -1.601 175.551 177.300 -0.246 0.000 1.237 84 P CA -0.406 62.405 63.100 -0.481 0.000 0.793 84 P CB 0.602 31.983 31.700 -0.533 0.000 0.977 85 K N 2.085 122.417 120.400 -0.114 0.000 2.316 85 K HA 0.303 4.623 4.320 0.000 0.000 0.289 85 K C 0.147 176.729 176.600 -0.030 0.000 1.070 85 K CA -0.406 55.866 56.287 -0.024 0.000 0.928 85 K CB 0.219 32.708 32.500 -0.018 0.000 1.039 85 K HN 0.351 nan 8.250 nan 0.000 0.480 86 I N 3.274 123.860 120.570 0.027 0.000 2.365 86 I HA 0.151 4.321 4.170 0.000 0.000 0.291 86 I C 0.614 176.745 176.117 0.025 0.000 1.004 86 I CA -0.286 61.028 61.300 0.023 0.000 1.311 86 I CB 0.981 39.033 38.000 0.087 0.000 1.401 86 I HN 0.645 nan 8.210 nan 0.000 0.491 87 T N 5.684 120.245 114.554 0.011 0.000 2.928 87 T HA 0.780 5.130 4.350 0.000 0.000 0.296 87 T C -0.704 174.009 174.700 0.021 0.000 1.000 87 T CA -0.733 61.377 62.100 0.017 0.000 0.989 87 T CB 1.285 70.159 68.868 0.010 0.000 1.005 87 T HN 0.346 nan 8.240 nan 0.000 0.442 88 L N 3.311 124.552 121.223 0.030 0.000 2.286 88 L HA 0.834 5.174 4.340 0.000 0.000 0.265 88 L C -0.291 176.603 176.870 0.040 0.000 1.012 88 L CA -1.731 53.134 54.840 0.041 0.000 0.818 88 L CB 1.863 43.952 42.059 0.050 0.000 1.337 88 L HN 0.848 nan 8.230 nan 0.000 0.438 89 I N -2.433 118.166 120.570 0.048 0.000 2.582 89 I HA 0.476 4.646 4.170 0.000 0.000 0.292 89 I C -0.316 175.827 176.117 0.044 0.000 1.066 89 I CA -0.656 60.668 61.300 0.040 0.000 1.053 89 I CB 2.079 40.100 38.000 0.037 0.000 1.241 89 I HN 0.653 nan 8.210 nan 0.000 0.421 90 E N 3.683 123.903 120.200 0.034 0.000 2.608 90 E HA -0.176 4.174 4.350 0.000 0.000 0.259 90 E C -0.046 176.573 176.600 0.032 0.000 0.951 90 E CA 0.225 56.644 56.400 0.031 0.000 0.945 90 E CB 0.415 30.129 29.700 0.023 0.000 0.916 90 E HN 0.662 nan 8.360 nan 0.000 0.477 91 N N 4.029 122.748 118.700 0.032 0.000 3.193 91 N HA -0.020 4.720 4.740 0.000 0.000 0.312 91 N C 0.139 175.658 175.510 0.016 0.000 1.261 91 N CA 0.280 53.345 53.050 0.026 0.000 1.208 91 N CB 0.155 38.657 38.487 0.024 0.000 1.471 91 N HN 0.373 nan 8.380 nan 0.000 0.548 92 K N 0.298 120.708 120.400 0.016 0.000 2.283 92 K HA -0.083 4.237 4.320 0.000 0.000 0.202 92 K C 0.825 177.430 176.600 0.008 0.000 1.048 92 K CA 1.126 57.420 56.287 0.011 0.000 0.948 92 K CB 0.063 32.570 32.500 0.012 0.000 0.742 92 K HN 0.428 nan 8.250 nan 0.000 0.458 93 M N 0.616 120.221 119.600 0.008 0.000 2.561 93 M HA 0.094 4.574 4.480 0.000 0.000 0.238 93 M C -0.554 175.746 176.300 -0.001 0.000 1.131 93 M CA 0.284 55.587 55.300 0.005 0.000 1.046 93 M CB -0.375 32.229 32.600 0.007 0.000 1.532 93 M HN -0.214 nan 8.290 nan 0.000 0.497 94 K N 0.694 121.093 120.400 -0.002 0.000 4.814 94 K HA -0.106 4.214 4.320 0.000 0.000 0.295 94 K C -1.064 175.525 176.600 -0.017 0.000 0.828 94 K CA 0.230 56.511 56.287 -0.009 0.000 0.895 94 K CB -1.832 30.663 32.500 -0.008 0.000 1.810 94 K HN 0.222 nan 8.250 nan 0.000 0.418 95 V N 3.223 123.121 119.914 -0.027 0.000 2.322 95 V HA 0.048 4.168 4.120 0.000 0.000 0.258 95 V C 0.973 177.029 176.094 -0.063 0.000 1.074 95 V CA -0.112 62.163 62.300 -0.042 0.000 0.909 95 V CB 0.702 32.494 31.823 -0.052 0.000 1.090 95 V HN 0.648 nan 8.190 nan 0.000 0.486 96 D N 2.288 122.658 120.400 -0.050 0.000 2.434 96 D HA 0.103 4.743 4.640 0.000 0.000 0.232 96 D C 0.242 176.505 176.300 -0.063 0.000 1.166 96 D CA -0.181 53.784 54.000 -0.057 0.000 0.830 96 D CB 0.714 41.489 40.800 -0.042 0.000 0.960 96 D HN 0.403 nan 8.370 nan 0.000 0.497 97 E N 0.641 120.800 120.200 -0.067 0.000 2.359 97 E HA 0.337 4.687 4.350 0.000 0.000 0.266 97 E C 0.293 176.852 176.600 -0.069 0.000 0.920 97 E CA -0.926 55.444 56.400 -0.050 0.000 0.788 97 E CB 2.154 31.842 29.700 -0.021 0.000 1.279 97 E HN 0.250 nan 8.360 nan 0.000 0.438 98 M N -0.384 119.210 119.600 -0.009 0.000 2.217 98 M HA 0.400 4.880 4.480 0.000 0.000 0.354 98 M C -0.425 175.887 176.300 0.021 0.000 1.225 98 M CA -0.559 54.761 55.300 0.034 0.000 1.137 98 M CB 0.403 33.148 32.600 0.242 0.000 1.576 98 M HN -0.069 nan 8.290 nan 0.000 0.461 99 V N 3.057 122.944 119.914 -0.045 0.000 2.394 99 V HA 0.436 4.556 4.120 0.000 0.000 0.282 99 V C 0.111 176.321 176.094 0.192 0.000 1.031 99 V CA -0.415 61.916 62.300 0.051 0.000 0.881 99 V CB 1.489 33.332 31.823 0.034 0.000 0.982 99 V HN 1.007 nan 8.190 nan 0.000 0.451 100 T N 4.235 118.896 114.554 0.180 0.000 2.829 100 T HA 0.624 4.974 4.350 0.000 0.000 0.280 100 T C -0.552 174.247 174.700 0.165 0.000 0.999 100 T CA -0.380 61.842 62.100 0.203 0.000 0.983 100 T CB 1.745 70.737 68.868 0.207 0.000 0.968 100 T HN 0.362 nan 8.240 nan 0.000 0.446 101 V N 5.060 125.069 119.914 0.159 0.000 2.443 101 V HA 0.548 4.668 4.120 0.000 0.000 0.293 101 V C 0.131 176.289 176.094 0.106 0.000 1.021 101 V CA -0.931 61.436 62.300 0.112 0.000 0.848 101 V CB 1.357 33.232 31.823 0.087 0.000 0.998 101 V HN 0.839 nan 8.190 nan 0.000 0.424 102 R N 2.340 122.893 120.500 0.089 0.000 2.902 102 R HA 0.584 4.924 4.340 0.000 0.000 0.258 102 R C -0.634 175.697 176.300 0.052 0.000 1.071 102 R CA -0.663 55.485 56.100 0.081 0.000 1.024 102 R CB 1.110 31.476 30.300 0.109 0.000 1.184 102 R HN 0.550 nan 8.270 nan 0.000 0.492 103 D N 0.575 120.999 120.400 0.040 0.000 2.708 103 D HA -0.153 4.487 4.640 0.000 0.000 0.236 103 D C -0.443 175.861 176.300 0.007 0.000 1.146 103 D CA 0.984 54.992 54.000 0.014 0.000 0.662 103 D CB -0.806 40.000 40.800 0.010 0.000 1.059 103 D HN 0.477 nan 8.370 nan 0.000 0.428 104 I N 1.260 121.838 120.570 0.014 0.000 2.421 104 I HA -0.032 4.138 4.170 0.000 0.000 0.291 104 I C 1.219 177.336 176.117 -0.001 0.000 1.089 104 I CA 0.128 61.434 61.300 0.010 0.000 1.354 104 I CB 0.600 38.612 38.000 0.019 0.000 1.413 104 I HN -0.202 nan 8.210 nan 0.000 0.513 105 T N 7.961 122.509 114.554 -0.009 0.000 2.849 105 T HA 0.082 4.432 4.350 0.000 0.000 0.289 105 T C -0.219 174.472 174.700 -0.014 0.000 1.010 105 T CA 0.421 62.511 62.100 -0.017 0.000 1.161 105 T CB 0.053 68.908 68.868 -0.021 0.000 0.989 105 T HN 0.338 nan 8.240 nan 0.000 0.523 106 L N 4.963 126.176 121.223 -0.017 0.000 2.376 106 L HA 0.624 4.964 4.340 0.000 0.000 0.275 106 L C -0.166 176.687 176.870 -0.029 0.000 0.987 106 L CA -0.514 54.316 54.840 -0.016 0.000 0.828 106 L CB 1.747 43.802 42.059 -0.006 0.000 1.249 106 L HN 0.733 nan 8.230 nan 0.000 0.409 107 T N 0.747 115.279 114.554 -0.037 0.000 2.864 107 T HA 0.606 4.956 4.350 0.000 0.000 0.299 107 T C -0.569 174.099 174.700 -0.054 0.000 1.011 107 T CA -0.462 61.607 62.100 -0.051 0.000 0.975 107 T CB 1.624 70.455 68.868 -0.061 0.000 0.962 107 T HN 0.540 nan 8.240 nan 0.000 0.448 108 S N 2.259 117.926 115.700 -0.055 0.000 2.921 108 S HA 0.897 5.367 4.470 0.000 0.000 0.315 108 S C -0.948 173.631 174.600 -0.036 0.000 1.087 108 S CA -0.552 57.623 58.200 -0.043 0.000 0.877 108 S CB 1.725 64.905 63.200 -0.033 0.000 1.340 108 S HN 0.889 nan 8.310 nan 0.000 0.622 109 T N 1.304 115.858 114.554 -0.001 0.000 3.032 109 T HA 0.374 4.724 4.350 0.000 0.000 0.312 109 T C -0.413 174.327 174.700 0.067 0.000 1.078 109 T CA -0.554 61.566 62.100 0.033 0.000 1.028 109 T CB 0.263 69.157 68.868 0.045 0.000 1.091 109 T HN 0.989 nan 8.240 nan 0.000 0.457 110 C N 2.915 122.296 119.300 0.134 0.000 2.648 110 C HA 0.324 4.784 4.460 0.000 0.000 0.419 110 C C 1.833 176.942 174.990 0.199 0.000 1.352 110 C CA -0.415 58.716 59.018 0.188 0.000 1.816 110 C CB -0.581 27.331 27.740 0.288 0.000 2.598 110 C HN 1.079 nan 8.230 nan 0.000 0.598 111 E N 2.532 122.816 120.200 0.139 0.000 2.347 111 E HA -0.120 4.230 4.350 0.000 0.000 0.196 111 E C 1.773 178.459 176.600 0.145 0.000 1.008 111 E CA 1.212 57.715 56.400 0.173 0.000 0.852 111 E CB -0.153 29.584 29.700 0.061 0.000 0.783 111 E HN 0.890 nan 8.360 nan 0.000 0.505 112 S N 0.599 116.326 115.700 0.045 0.000 2.383 112 S HA -0.160 4.310 4.470 0.000 0.000 0.227 112 S C 1.548 175.922 174.600 -0.375 0.000 1.026 112 S CA 1.013 59.096 58.200 -0.195 0.000 0.981 112 S CB -0.366 62.686 63.200 -0.248 0.000 0.818 112 S HN 0.449 nan 8.310 nan 0.000 0.472 113 H N -1.711 117.462 119.070 0.172 0.000 3.622 113 H HA 0.304 4.860 4.556 0.000 0.000 0.259 113 H C -0.556 174.955 175.328 0.305 0.000 1.145 113 H CA -0.006 56.136 56.048 0.157 0.000 1.178 113 H CB 0.495 30.338 29.762 0.136 0.000 1.542 113 H HN 0.301 nan 8.280 nan 0.000 0.586 114 F N 1.002 121.056 119.950 0.175 0.000 3.056 114 F HA -0.198 4.329 4.527 0.000 0.000 0.301 114 F C -0.331 175.568 175.800 0.166 0.000 0.907 114 F CA -0.074 58.028 58.000 0.170 0.000 1.113 114 F CB -2.087 37.007 39.000 0.158 0.000 1.123 114 F HN -0.182 nan 8.300 nan 0.000 0.661 115 V N -1.100 118.995 119.914 0.302 0.000 2.960 115 V HA 0.494 4.614 4.120 0.000 0.000 0.315 115 V C 0.762 176.928 176.094 0.120 0.000 1.087 115 V CA -1.115 61.301 62.300 0.193 0.000 0.982 115 V CB 2.092 34.037 31.823 0.204 0.000 1.039 115 V HN 0.143 nan 8.190 nan 0.000 0.437 116 T N 3.941 118.517 114.554 0.037 0.000 2.831 116 T HA 0.247 4.597 4.350 0.000 0.000 0.291 116 T C -0.106 174.633 174.700 0.065 0.000 0.981 116 T CA 0.800 62.878 62.100 -0.038 0.000 1.174 116 T CB -0.459 68.254 68.868 -0.259 0.000 0.929 116 T HN 0.346 nan 8.240 nan 0.000 0.532 117 I N 3.672 124.237 120.570 -0.009 0.000 2.354 117 I HA 0.259 4.429 4.170 0.000 0.000 0.286 117 I C -0.115 175.968 176.117 -0.057 0.000 1.007 117 I CA -0.660 60.582 61.300 -0.096 0.000 1.167 117 I CB 1.476 39.336 38.000 -0.232 0.000 1.320 117 I HN 0.517 nan 8.210 nan 0.000 0.458 118 D N 5.317 125.729 120.400 0.019 0.000 2.414 118 D HA 0.619 5.259 4.640 0.000 0.000 0.232 118 D C -0.061 176.240 176.300 0.003 0.000 1.070 118 D CA -0.048 53.966 54.000 0.024 0.000 0.839 118 D CB 1.369 42.231 40.800 0.103 0.000 1.079 118 D HN 0.644 nan 8.370 nan 0.000 0.521 119 G N 2.015 110.803 108.800 -0.021 0.000 3.176 119 G HA2 0.645 4.605 3.960 0.000 0.000 0.272 119 G HA3 0.645 4.605 3.960 0.000 0.000 0.272 119 G C -1.232 173.658 174.900 -0.016 0.000 1.349 119 G CA -0.744 44.346 45.100 -0.017 0.000 0.953 119 G HN 0.286 nan 8.290 nan 0.000 0.559 120 K N -0.663 119.730 120.400 -0.012 0.000 2.581 120 K HA 0.695 5.015 4.320 0.000 0.000 0.249 120 K C -0.493 176.107 176.600 -0.000 0.000 0.966 120 K CA -0.210 56.069 56.287 -0.013 0.000 0.811 120 K CB 1.708 34.191 32.500 -0.027 0.000 1.223 120 K HN 0.833 nan 8.250 nan 0.000 0.438 121 A N 1.843 124.670 122.820 0.011 0.000 2.311 121 A HA 0.840 5.160 4.320 0.000 0.000 0.334 121 A C -0.834 176.775 177.584 0.041 0.000 1.139 121 A CA -0.464 51.590 52.037 0.029 0.000 0.830 121 A CB 1.155 20.177 19.000 0.037 0.000 1.234 121 A HN 0.548 nan 8.150 nan 0.000 0.483 122 T N 0.965 115.562 114.554 0.071 0.000 2.949 122 T HA 0.527 4.877 4.350 0.000 0.000 0.300 122 T C -0.940 173.895 174.700 0.224 0.000 0.988 122 T CA -0.241 61.927 62.100 0.113 0.000 0.993 122 T CB 1.062 69.952 68.868 0.037 0.000 0.984 122 T HN 0.525 nan 8.240 nan 0.000 0.442 123 V N 2.122 122.141 119.914 0.176 0.000 2.715 123 V HA 0.999 5.119 4.120 0.000 0.000 0.310 123 V C -0.189 175.977 176.094 0.119 0.000 1.054 123 V CA -0.798 61.564 62.300 0.102 0.000 0.928 123 V CB 1.802 33.638 31.823 0.022 0.000 1.007 123 V HN 1.093 nan 8.190 nan 0.000 0.437 124 A N 3.272 126.048 122.820 -0.075 0.000 2.572 124 A HA 1.003 5.323 4.320 0.000 0.000 0.295 124 A C -1.570 176.023 177.584 0.014 0.000 1.072 124 A CA -0.535 51.499 52.037 -0.005 0.000 0.691 124 A CB 2.067 20.998 19.000 -0.115 0.000 1.291 124 A HN 1.539 nan 8.150 nan 0.000 0.404 125 Y N -1.411 118.903 120.300 0.023 0.000 2.725 125 Y HA 0.802 5.352 4.550 0.000 0.000 0.333 125 Y C -1.608 174.430 175.900 0.231 0.000 1.242 125 Y CA -2.107 56.095 58.100 0.170 0.000 1.059 125 Y CB 0.778 39.284 38.460 0.078 0.000 1.306 125 Y HN 0.503 nan 8.280 nan 0.000 0.454 126 I N 2.785 123.356 120.570 0.002 0.000 2.437 126 I HA 0.376 4.546 4.170 0.000 0.000 0.279 126 I C -2.643 173.355 176.117 -0.198 0.000 1.028 126 I CA -2.092 59.096 61.300 -0.186 0.000 1.142 126 I CB 1.829 39.762 38.000 -0.111 0.000 1.266 126 I HN 0.351 nan 8.210 nan 0.000 0.461 127 P HA -0.052 nan 4.420 nan 0.000 0.257 127 P C 0.070 177.351 177.300 -0.031 0.000 1.162 127 P CA 0.498 63.515 63.100 -0.139 0.000 0.762 127 P CB 0.847 32.450 31.700 -0.161 0.000 0.753 128 K N 2.966 123.389 120.400 0.038 0.000 2.315 128 K HA 0.017 4.337 4.320 0.000 0.000 0.215 128 K C 0.835 177.450 176.600 0.026 0.000 1.047 128 K CA 0.423 56.725 56.287 0.026 0.000 1.020 128 K CB -0.000 32.526 32.500 0.043 0.000 1.211 128 K HN 0.249 nan 8.250 nan 0.000 0.462 129 D N 0.236 120.660 120.400 0.040 0.000 2.338 129 D HA 0.019 4.659 4.640 0.000 0.000 0.208 129 D C 0.161 176.489 176.300 0.046 0.000 0.997 129 D CA 0.369 54.389 54.000 0.034 0.000 0.880 129 D CB 0.693 41.511 40.800 0.031 0.000 0.980 129 D HN 0.243 nan 8.370 nan 0.000 0.509 130 S N -0.257 115.485 115.700 0.070 0.000 2.566 130 S HA 0.651 5.121 4.470 0.000 0.000 0.298 130 S C -0.479 174.205 174.600 0.139 0.000 1.083 130 S CA -0.795 57.456 58.200 0.086 0.000 0.978 130 S CB 2.746 65.993 63.200 0.078 0.000 1.073 130 S HN -0.180 nan 8.310 nan 0.000 0.491 131 V N 2.413 122.407 119.914 0.133 0.000 2.555 131 V HA 0.525 4.645 4.120 0.000 0.000 0.302 131 V C -0.130 176.059 176.094 0.158 0.000 1.038 131 V CA -0.834 61.585 62.300 0.198 0.000 0.887 131 V CB 1.594 33.497 31.823 0.135 0.000 0.991 131 V HN 0.973 nan 8.190 nan 0.000 0.434 132 I N 2.267 122.939 120.570 0.171 0.000 2.664 132 I HA 0.687 4.857 4.170 0.000 0.000 0.308 132 I C 0.972 177.118 176.117 0.049 0.000 0.984 132 I CA -0.271 61.059 61.300 0.049 0.000 1.213 132 I CB 1.516 39.470 38.000 -0.076 0.000 1.379 132 I HN 0.758 nan 8.210 nan 0.000 0.501 133 G N 5.354 114.165 108.800 0.018 0.000 2.441 133 G HA2 0.209 4.169 3.960 0.000 0.000 0.243 133 G HA3 0.209 4.169 3.960 0.000 0.000 0.243 133 G C 0.733 175.636 174.900 0.006 0.000 1.281 133 G CA -0.415 44.695 45.100 0.017 0.000 0.854 133 G HN 0.771 nan 8.290 nan 0.000 0.560 134 L N 2.129 123.366 121.223 0.022 0.000 2.012 134 L HA -0.199 4.141 4.340 0.000 0.000 0.210 134 L C 3.224 180.091 176.870 -0.005 0.000 1.073 134 L CA 1.968 56.820 54.840 0.020 0.000 0.748 134 L CB -0.484 41.596 42.059 0.035 0.000 0.891 134 L HN 0.721 nan 8.230 nan 0.000 0.431 135 S N -0.761 114.933 115.700 -0.010 0.000 2.442 135 S HA -0.145 4.325 4.470 0.000 0.000 0.236 135 S C 1.892 176.465 174.600 -0.045 0.000 1.007 135 S CA 0.648 58.834 58.200 -0.023 0.000 0.965 135 S CB -0.229 62.957 63.200 -0.024 0.000 0.773 135 S HN 0.288 nan 8.310 nan 0.000 0.504 136 K N 1.692 122.060 120.400 -0.052 0.000 2.097 136 K HA 0.130 4.450 4.320 0.000 0.000 0.206 136 K C 2.010 178.556 176.600 -0.089 0.000 1.049 136 K CA 1.138 57.377 56.287 -0.081 0.000 0.933 136 K CB -0.809 31.648 32.500 -0.073 0.000 0.717 136 K HN 0.525 nan 8.250 nan 0.000 0.442 137 I N 1.663 122.187 120.570 -0.077 0.000 2.133 137 I HA -0.288 3.882 4.170 0.000 0.000 0.238 137 I C 1.987 178.081 176.117 -0.038 0.000 1.074 137 I CA 1.107 62.365 61.300 -0.071 0.000 1.342 137 I CB -0.564 37.390 38.000 -0.075 0.000 1.053 137 I HN 0.212 nan 8.210 nan 0.000 0.404 138 N N 1.149 119.832 118.700 -0.029 0.000 2.096 138 N HA -0.236 4.504 4.740 0.000 0.000 0.195 138 N C 1.943 177.435 175.510 -0.030 0.000 1.017 138 N CA 1.561 54.600 53.050 -0.019 0.000 0.870 138 N CB -0.311 38.165 38.487 -0.018 0.000 1.024 138 N HN 0.465 nan 8.380 nan 0.000 0.434 139 R N 0.621 121.085 120.500 -0.060 0.000 2.073 139 R HA 0.060 4.400 4.340 0.000 0.000 0.229 139 R C 2.360 178.599 176.300 -0.101 0.000 1.120 139 R CA 0.647 56.691 56.100 -0.093 0.000 0.967 139 R CB -0.316 29.898 30.300 -0.145 0.000 0.862 139 R HN 0.251 nan 8.270 nan 0.000 0.436 140 I N 0.572 121.084 120.570 -0.097 0.000 2.286 140 I HA -0.255 3.915 4.170 0.000 0.000 0.248 140 I C 2.289 178.499 176.117 0.155 0.000 1.115 140 I CA 1.025 62.307 61.300 -0.030 0.000 1.392 140 I CB -0.193 37.819 38.000 0.019 0.000 1.065 140 I HN -0.056 nan 8.210 nan 0.000 0.418 141 V N 0.328 120.302 119.914 0.101 0.000 2.214 141 V HA -0.317 3.803 4.120 0.000 0.000 0.245 141 V C 2.426 178.582 176.094 0.102 0.000 1.047 141 V CA 1.778 64.150 62.300 0.120 0.000 0.998 141 V CB -0.788 31.070 31.823 0.058 0.000 0.633 141 V HN 0.440 nan 8.190 nan 0.000 0.446 142 Q N -1.002 118.821 119.800 0.039 0.000 2.325 142 Q HA -0.247 4.093 4.340 0.000 0.000 0.211 142 Q C 1.972 177.964 176.000 -0.013 0.000 0.988 142 Q CA 1.885 57.690 55.803 0.004 0.000 0.887 142 Q CB -0.596 28.132 28.738 -0.016 0.000 0.915 142 Q HN 0.725 nan 8.270 nan 0.000 0.440 143 F N 0.317 120.159 119.950 -0.180 0.000 2.060 143 F HA -0.169 4.358 4.527 0.000 0.000 0.295 143 F C 1.681 177.282 175.800 -0.332 0.000 1.120 143 F CA 1.150 58.945 58.000 -0.342 0.000 1.205 143 F CB -0.573 38.072 39.000 -0.592 0.000 0.986 143 F HN -0.077 nan 8.300 nan 0.000 0.470 144 F N 0.527 120.306 119.950 -0.286 0.000 2.604 144 F HA 0.090 4.617 4.527 0.000 0.000 0.298 144 F C 2.378 178.045 175.800 -0.221 0.000 1.131 144 F CA 0.760 58.555 58.000 -0.342 0.000 1.457 144 F CB -1.204 37.743 39.000 -0.088 0.000 1.095 144 F HN 0.121 nan 8.300 nan 0.000 0.574 145 A N -1.074 121.733 122.820 -0.021 0.000 2.016 145 A HA -0.041 4.279 4.320 0.000 0.000 0.217 145 A C 1.493 179.039 177.584 -0.063 0.000 1.162 145 A CA 0.537 52.563 52.037 -0.019 0.000 0.662 145 A CB -0.255 18.739 19.000 -0.008 0.000 0.812 145 A HN 0.100 nan 8.150 nan 0.000 0.450 146 Q N 1.203 120.927 119.800 -0.127 0.000 3.254 146 Q HA 0.284 4.624 4.340 0.000 0.000 0.315 146 Q C -0.766 175.201 176.000 -0.055 0.000 1.405 146 Q CA 0.451 56.198 55.803 -0.093 0.000 0.966 146 Q CB -0.444 28.224 28.738 -0.116 0.000 1.706 146 Q HN 0.585 nan 8.270 nan 0.000 0.525 147 R N 0.062 120.557 120.500 -0.008 0.000 2.629 147 R HA 0.404 4.744 4.340 0.000 0.000 0.266 147 R C -2.900 173.322 176.300 -0.130 0.000 1.051 147 R CA -2.118 53.932 56.100 -0.083 0.000 0.895 147 R CB 1.342 31.545 30.300 -0.162 0.000 1.246 147 R HN -0.003 nan 8.270 nan 0.000 0.459 148 P HA -0.012 nan 4.420 nan 0.000 0.263 148 P C -0.768 176.449 177.300 -0.137 0.000 1.195 148 P CA 0.262 63.141 63.100 -0.368 0.000 0.762 148 P CB 0.692 32.044 31.700 -0.580 0.000 0.799 149 Q N 1.444 121.224 119.800 -0.033 0.000 2.873 149 Q HA 0.645 4.985 4.340 0.000 0.000 0.297 149 Q C -1.173 174.860 176.000 0.054 0.000 1.064 149 Q CA -0.900 54.907 55.803 0.007 0.000 0.816 149 Q CB 2.386 31.133 28.738 0.014 0.000 1.481 149 Q HN 0.063 nan 8.270 nan 0.000 0.488 150 V N 1.739 121.687 119.914 0.058 0.000 2.498 150 V HA 0.095 4.215 4.120 0.000 0.000 0.283 150 V C 1.027 177.172 176.094 0.085 0.000 1.015 150 V CA -0.376 61.971 62.300 0.078 0.000 0.867 150 V CB 1.388 33.234 31.823 0.038 0.000 1.025 150 V HN 0.792 nan 8.190 nan 0.000 0.441 151 Q N 2.722 122.613 119.800 0.153 0.000 2.142 151 Q HA -0.317 4.023 4.340 0.000 0.000 0.213 151 Q C 1.658 177.701 176.000 0.071 0.000 1.004 151 Q CA 2.937 58.819 55.803 0.132 0.000 0.883 151 Q CB 0.235 29.111 28.738 0.230 0.000 0.939 151 Q HN 0.879 nan 8.270 nan 0.000 0.413 152 E N -0.251 119.981 120.200 0.054 0.000 2.130 152 E HA -0.215 4.135 4.350 0.000 0.000 0.196 152 E C 1.865 178.473 176.600 0.014 0.000 0.998 152 E CA 1.506 57.922 56.400 0.028 0.000 0.806 152 E CB -0.200 29.509 29.700 0.016 0.000 0.738 152 E HN 0.312 nan 8.360 nan 0.000 0.459 153 R N 0.216 120.723 120.500 0.012 0.000 2.066 153 R HA -0.041 4.299 4.340 0.000 0.000 0.224 153 R C 2.239 178.526 176.300 -0.022 0.000 1.122 153 R CA 0.684 56.780 56.100 -0.007 0.000 0.974 153 R CB -0.330 29.969 30.300 -0.002 0.000 0.871 153 R HN 0.234 nan 8.270 nan 0.000 0.435 154 L N 1.420 122.643 121.223 0.000 0.000 2.051 154 L HA -0.195 4.145 4.340 0.000 0.000 0.214 154 L C 1.801 178.657 176.870 -0.024 0.000 1.076 154 L CA 2.271 57.110 54.840 -0.001 0.000 0.758 154 L CB -0.937 41.142 42.059 0.032 0.000 0.890 154 L HN 0.186 nan 8.230 nan 0.000 0.433 155 T N -0.775 113.775 114.554 -0.006 0.000 2.821 155 T HA -0.144 4.206 4.350 0.000 0.000 0.267 155 T C 1.822 176.497 174.700 -0.040 0.000 1.046 155 T CA 1.334 63.429 62.100 -0.007 0.000 1.139 155 T CB -0.175 68.703 68.868 0.017 0.000 0.871 155 T HN 0.425 nan 8.240 nan 0.000 0.454 156 Q N 1.238 121.008 119.800 -0.051 0.000 2.079 156 Q HA -0.049 4.291 4.340 0.000 0.000 0.200 156 Q C 2.462 178.381 176.000 -0.136 0.000 0.974 156 Q CA 1.327 57.089 55.803 -0.068 0.000 0.840 156 Q CB -0.355 28.353 28.738 -0.049 0.000 0.898 156 Q HN 0.665 nan 8.270 nan 0.000 0.430 157 Q N -0.032 119.637 119.800 -0.219 0.000 2.050 157 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 157 Q C 2.156 177.818 176.000 -0.564 0.000 0.980 157 Q CA 0.858 56.374 55.803 -0.477 0.000 0.840 157 Q CB -0.081 28.250 28.738 -0.678 0.000 0.898 157 Q HN 0.284 nan 8.270 nan 0.000 0.424 158 I N 0.765 121.132 120.570 -0.339 0.000 2.118 158 I HA -0.272 3.898 4.170 0.000 0.000 0.241 158 I C 2.380 178.452 176.117 -0.075 0.000 1.070 158 I CA 1.110 62.337 61.300 -0.122 0.000 1.327 158 I CB -1.212 36.786 38.000 -0.004 0.000 1.034 158 I HN 0.265 nan 8.210 nan 0.000 0.405 159 L N 1.088 122.264 121.223 -0.077 0.000 1.956 159 L HA -0.228 4.112 4.340 0.000 0.000 0.216 159 L C 2.513 179.364 176.870 -0.032 0.000 1.073 159 L CA 1.944 56.755 54.840 -0.049 0.000 0.762 159 L CB -0.779 41.254 42.059 -0.043 0.000 0.889 159 L HN 0.065 nan 8.230 nan 0.000 0.433 160 I N 0.083 120.622 120.570 -0.051 0.000 2.068 160 I HA -0.385 3.785 4.170 0.000 0.000 0.238 160 I C 2.745 178.874 176.117 0.021 0.000 1.046 160 I CA 1.834 63.121 61.300 -0.022 0.000 1.306 160 I CB -2.085 35.889 38.000 -0.043 0.000 1.023 160 I HN 0.428 nan 8.210 nan 0.000 0.399 161 A N 1.260 124.096 122.820 0.026 0.000 1.881 161 A HA -0.254 4.066 4.320 0.000 0.000 0.219 161 A C 2.462 180.150 177.584 0.175 0.000 1.215 161 A CA 2.257 54.408 52.037 0.189 0.000 0.648 161 A CB -1.181 18.045 19.000 0.376 0.000 0.832 161 A HN 0.466 nan 8.150 nan 0.000 0.455 162 L N -1.021 120.268 121.223 0.111 0.000 1.989 162 L HA -0.297 4.043 4.340 0.000 0.000 0.211 162 L C 3.008 179.908 176.870 0.049 0.000 1.071 162 L CA 1.921 56.796 54.840 0.058 0.000 0.749 162 L CB -0.802 41.253 42.059 -0.007 0.000 0.890 162 L HN 0.535 nan 8.230 nan 0.000 0.431 163 Q N -0.685 119.144 119.800 0.048 0.000 2.096 163 Q HA -0.238 4.102 4.340 0.000 0.000 0.208 163 Q C 2.115 178.151 176.000 0.060 0.000 0.993 163 Q CA 2.256 58.093 55.803 0.057 0.000 0.862 163 Q CB -0.591 28.175 28.738 0.046 0.000 0.915 163 Q HN 0.539 nan 8.270 nan 0.000 0.416 164 T N 1.876 116.468 114.554 0.062 0.000 2.569 164 T HA -0.142 4.208 4.350 0.000 0.000 0.263 164 T C 1.969 176.709 174.700 0.067 0.000 1.074 164 T CA 1.242 63.378 62.100 0.060 0.000 1.176 164 T CB -0.454 68.454 68.868 0.067 0.000 0.863 164 T HN 0.185 nan 8.240 nan 0.000 0.410 165 L N 0.401 121.679 121.223 0.091 0.000 2.089 165 L HA -0.112 4.228 4.340 0.000 0.000 0.213 165 L C 2.294 179.203 176.870 0.065 0.000 1.079 165 L CA 1.268 56.162 54.840 0.089 0.000 0.758 165 L CB -0.636 41.497 42.059 0.123 0.000 0.891 165 L HN 0.268 nan 8.230 nan 0.000 0.433 166 L N -0.657 120.603 121.223 0.061 0.000 2.567 166 L HA 0.194 4.534 4.340 0.000 0.000 0.225 166 L C 1.188 178.113 176.870 0.091 0.000 1.119 166 L CA 0.213 55.102 54.840 0.082 0.000 0.871 166 L CB -0.357 41.764 42.059 0.102 0.000 1.036 166 L HN 0.384 nan 8.230 nan 0.000 0.459 167 G N 1.532 110.374 108.800 0.071 0.000 2.367 167 G HA2 -0.223 3.737 3.960 0.000 0.000 0.295 167 G HA3 -0.223 3.737 3.960 0.000 0.000 0.295 167 G C -0.077 174.862 174.900 0.064 0.000 1.019 167 G CA 0.556 45.691 45.100 0.058 0.000 1.224 167 G HN 0.318 nan 8.290 nan 0.000 0.510 168 T N -0.727 113.870 114.554 0.071 0.000 2.827 168 T HA 0.377 4.727 4.350 0.000 0.000 0.328 168 T C 0.606 175.351 174.700 0.074 0.000 1.598 168 T CA -0.590 61.554 62.100 0.073 0.000 1.043 168 T CB 1.242 70.174 68.868 0.106 0.000 1.447 168 T HN 0.061 nan 8.240 nan 0.000 0.491 169 N N 0.741 119.478 118.700 0.061 0.000 2.415 169 N HA 0.007 4.747 4.740 0.000 0.000 0.174 169 N C 0.186 175.759 175.510 0.106 0.000 1.048 169 N CA 0.215 53.303 53.050 0.063 0.000 0.895 169 N CB 0.068 38.577 38.487 0.037 0.000 1.036 169 N HN 0.466 nan 8.380 nan 0.000 0.449 170 N N 1.969 120.734 118.700 0.109 0.000 2.874 170 N HA 0.011 4.751 4.740 0.000 0.000 0.316 170 N C -0.460 175.319 175.510 0.448 0.000 1.205 170 N CA 0.325 53.482 53.050 0.179 0.000 1.180 170 N CB 0.094 38.584 38.487 0.005 0.000 1.450 170 N HN -0.014 nan 8.380 nan 0.000 0.528 171 V N -0.404 119.722 119.914 0.354 0.000 3.001 171 V HA 0.875 4.995 4.120 0.000 0.000 0.314 171 V C -0.198 175.764 176.094 -0.220 0.000 1.099 171 V CA -1.168 61.205 62.300 0.121 0.000 0.989 171 V CB 2.127 33.981 31.823 0.052 0.000 1.040 171 V HN 0.376 nan 8.190 nan 0.000 0.434 172 A N 2.118 124.545 122.820 -0.655 0.000 2.437 172 A HA 0.856 5.176 4.320 0.000 0.000 0.293 172 A C -1.473 175.769 177.584 -0.571 0.000 1.038 172 A CA -0.452 51.003 52.037 -0.971 0.000 0.708 172 A CB 1.836 19.373 19.000 -2.438 0.000 1.251 172 A HN 0.693 nan 8.150 nan 0.000 0.409 173 V N 1.191 120.990 119.914 -0.192 0.000 2.656 173 V HA 0.839 4.959 4.120 0.000 0.000 0.307 173 V C -0.013 176.185 176.094 0.173 0.000 1.051 173 V CA -0.440 61.878 62.300 0.030 0.000 0.893 173 V CB 2.063 33.884 31.823 -0.003 0.000 0.999 173 V HN 1.036 nan 8.190 nan 0.000 0.426 174 S N 5.086 120.910 115.700 0.206 0.000 2.776 174 S HA 0.673 5.143 4.470 0.000 0.000 0.284 174 S C -1.098 173.537 174.600 0.060 0.000 1.160 174 S CA -0.447 57.830 58.200 0.129 0.000 1.051 174 S CB 0.536 63.779 63.200 0.072 0.000 1.037 174 S HN 0.545 nan 8.310 nan 0.000 0.485 175 I N 3.666 124.263 120.570 0.046 0.000 2.412 175 I HA 0.446 4.616 4.170 0.000 0.000 0.296 175 I C -0.564 175.569 176.117 0.026 0.000 0.987 175 I CA -0.614 60.706 61.300 0.034 0.000 1.180 175 I CB 1.658 39.683 38.000 0.043 0.000 1.340 175 I HN 0.536 nan 8.210 nan 0.000 0.455 176 D N 6.105 126.514 120.400 0.014 0.000 2.420 176 D HA 0.607 5.247 4.640 0.000 0.000 0.255 176 D C -1.106 175.206 176.300 0.019 0.000 1.185 176 D CA -0.061 53.947 54.000 0.013 0.000 0.904 176 D CB 1.624 42.416 40.800 -0.014 0.000 1.102 176 D HN 0.632 nan 8.370 nan 0.000 0.534 177 A N 2.394 125.242 122.820 0.047 0.000 2.430 177 A HA 0.739 5.059 4.320 0.000 0.000 0.300 177 A C -1.028 176.600 177.584 0.073 0.000 1.124 177 A CA -0.614 51.439 52.037 0.027 0.000 0.766 177 A CB 1.760 20.733 19.000 -0.044 0.000 1.328 177 A HN 0.249 nan 8.150 nan 0.000 0.424 178 V N 2.259 122.192 119.914 0.032 0.000 2.417 178 V HA 0.321 4.441 4.120 0.000 0.000 0.291 178 V C -0.549 175.564 176.094 0.032 0.000 1.024 178 V CA -0.443 61.886 62.300 0.047 0.000 0.861 178 V CB 1.123 32.939 31.823 -0.013 0.000 0.985 178 V HN 0.850 nan 8.190 nan 0.000 0.436 179 H N 5.094 124.163 119.070 -0.000 0.000 2.552 179 H HA 0.217 4.773 4.556 0.000 0.000 0.311 179 H C -0.424 174.909 175.328 0.009 0.000 1.071 179 H CA -0.190 55.898 56.048 0.066 0.000 1.307 179 H CB 1.412 31.208 29.762 0.057 0.000 1.416 179 H HN 0.638 nan 8.280 nan 0.000 0.464 180 Y N 1.005 121.359 120.300 0.089 0.000 2.529 180 Y HA -0.087 4.463 4.550 0.000 0.000 0.290 180 Y C 2.314 178.239 175.900 0.042 0.000 1.177 180 Y CA 0.150 58.282 58.100 0.053 0.000 1.305 180 Y CB -0.140 38.336 38.460 0.027 0.000 1.047 180 Y HN 0.657 nan 8.280 nan 0.000 0.522 181 C N -3.426 115.981 119.300 0.178 0.000 2.576 181 C HA 0.233 4.693 4.460 0.000 0.000 0.267 181 C C 1.608 176.602 174.990 0.008 0.000 1.364 181 C CA -0.122 58.930 59.018 0.056 0.000 1.723 181 C CB -1.355 26.523 27.740 0.229 0.000 1.778 181 C HN 0.227 nan 8.230 nan 0.000 0.572 182 V N -0.066 119.867 119.914 0.031 0.000 3.548 182 V HA 0.157 4.277 4.120 0.000 0.000 0.279 182 V C 2.271 178.328 176.094 -0.062 0.000 1.446 182 V CA 0.807 63.099 62.300 -0.012 0.000 1.023 182 V CB -0.094 31.729 31.823 -0.001 0.000 0.820 182 V HN 0.535 nan 8.190 nan 0.000 0.438 183 K N 1.194 121.527 120.400 -0.112 0.000 2.286 183 K HA 0.300 4.620 4.320 0.000 0.000 0.203 183 K C 1.587 178.137 176.600 -0.083 0.000 1.078 183 K CA 0.988 57.165 56.287 -0.184 0.000 0.957 183 K CB 0.331 32.533 32.500 -0.496 0.000 1.018 183 K HN 0.311 nan 8.250 nan 0.000 0.484 184 A N 1.315 124.140 122.820 0.009 0.000 2.460 184 A HA 0.267 4.587 4.320 0.000 0.000 0.258 184 A C 0.111 177.715 177.584 0.034 0.000 1.300 184 A CA -0.330 51.753 52.037 0.076 0.000 0.913 184 A CB 0.076 19.201 19.000 0.208 0.000 1.031 184 A HN 0.186 nan 8.150 nan 0.000 0.512 185 R N -2.368 118.127 120.500 -0.007 0.000 2.690 185 R HA 0.465 4.805 4.340 0.000 0.000 0.269 185 R C 0.671 176.937 176.300 -0.055 0.000 1.037 185 R CA 0.249 56.324 56.100 -0.042 0.000 0.877 185 R CB 0.706 30.951 30.300 -0.091 0.000 1.255 185 R HN 0.948 nan 8.270 nan 0.000 0.467 186 G N 2.511 111.278 108.800 -0.054 0.000 2.596 186 G HA2 -0.391 3.569 3.960 0.000 0.000 0.304 186 G HA3 -0.391 3.569 3.960 0.000 0.000 0.304 186 G C 0.597 175.484 174.900 -0.021 0.000 1.189 186 G CA 0.590 45.669 45.100 -0.036 0.000 0.986 186 G HN 0.601 nan 8.290 nan 0.000 0.548 187 I N 2.510 123.069 120.570 -0.019 0.000 2.614 187 I HA 0.107 4.277 4.170 0.000 0.000 0.258 187 I C 1.554 177.658 176.117 -0.021 0.000 1.189 187 I CA 1.587 62.877 61.300 -0.016 0.000 1.462 187 I CB -0.529 37.462 38.000 -0.015 0.000 1.092 187 I HN 0.542 nan 8.210 nan 0.000 0.442 188 R N 1.518 122.001 120.500 -0.028 0.000 3.205 188 R HA -0.210 4.130 4.340 0.000 0.000 0.249 188 R C -0.363 175.913 176.300 -0.039 0.000 0.937 188 R CA 0.728 56.808 56.100 -0.033 0.000 0.641 188 R CB -2.204 28.083 30.300 -0.021 0.000 1.114 188 R HN 0.425 nan 8.270 nan 0.000 0.451 189 D N 0.276 120.646 120.400 -0.049 0.000 2.380 189 D HA 0.276 4.916 4.640 0.000 0.000 0.230 189 D C 0.901 177.158 176.300 -0.073 0.000 1.154 189 D CA 0.310 54.281 54.000 -0.049 0.000 0.859 189 D CB 0.989 41.764 40.800 -0.043 0.000 1.045 189 D HN 0.415 nan 8.370 nan 0.000 0.495 190 A N 2.918 125.701 122.820 -0.062 0.000 2.235 190 A HA -0.026 4.294 4.320 0.000 0.000 0.208 190 A C 1.633 179.178 177.584 -0.065 0.000 1.172 190 A CA 1.245 53.238 52.037 -0.073 0.000 0.786 190 A CB -0.116 18.858 19.000 -0.043 0.000 0.804 190 A HN 0.613 nan 8.150 nan 0.000 0.479 191 T N -3.557 110.966 114.554 -0.052 0.000 2.964 191 T HA 0.143 4.493 4.350 0.000 0.000 0.250 191 T C 1.106 175.786 174.700 -0.034 0.000 0.982 191 T CA 0.607 62.685 62.100 -0.036 0.000 0.959 191 T CB -0.819 68.036 68.868 -0.022 0.000 1.141 191 T HN 0.511 nan 8.240 nan 0.000 0.494 192 S N 1.694 117.372 115.700 -0.038 0.000 2.569 192 S HA 0.579 5.049 4.470 0.000 0.000 0.274 192 S C 0.050 174.639 174.600 -0.018 0.000 1.353 192 S CA -0.321 57.863 58.200 -0.027 0.000 1.023 192 S CB 0.411 63.593 63.200 -0.030 0.000 0.876 192 S HN 1.248 nan 8.310 nan 0.000 0.540 193 A N 1.266 124.085 122.820 -0.002 0.000 2.566 193 A HA 0.649 4.969 4.320 0.000 0.000 0.297 193 A C -0.394 177.208 177.584 0.029 0.000 1.059 193 A CA -0.882 51.169 52.037 0.024 0.000 0.691 193 A CB 1.384 20.392 19.000 0.014 0.000 1.282 193 A HN 0.813 nan 8.150 nan 0.000 0.401 194 T N 2.141 116.737 114.554 0.070 0.000 2.794 194 T HA 0.618 4.968 4.350 0.000 0.000 0.280 194 T C -0.310 174.423 174.700 0.055 0.000 0.987 194 T CA -0.145 61.984 62.100 0.048 0.000 0.993 194 T CB 1.169 70.060 68.868 0.037 0.000 0.939 194 T HN 0.592 nan 8.240 nan 0.000 0.449 195 T N 2.933 117.502 114.554 0.025 0.000 2.893 195 T HA 0.481 4.831 4.350 0.000 0.000 0.324 195 T C 0.481 175.193 174.700 0.022 0.000 1.082 195 T CA -0.918 61.193 62.100 0.018 0.000 0.983 195 T CB 0.469 69.332 68.868 -0.008 0.000 1.005 195 T HN 0.735 nan 8.240 nan 0.000 0.475 196 T N 0.148 114.724 114.554 0.037 0.000 2.943 196 T HA 0.825 5.175 4.350 0.000 0.000 0.284 196 T C 0.150 174.877 174.700 0.045 0.000 1.015 196 T CA -0.766 61.357 62.100 0.038 0.000 1.042 196 T CB 1.804 70.699 68.868 0.045 0.000 1.055 196 T HN 0.597 nan 8.240 nan 0.000 0.500 197 T N -1.499 113.086 114.554 0.052 0.000 2.868 197 T HA 0.654 5.004 4.350 0.000 0.000 0.306 197 T C -1.248 173.491 174.700 0.066 0.000 1.224 197 T CA -0.810 61.338 62.100 0.080 0.000 1.012 197 T CB 1.657 70.594 68.868 0.115 0.000 1.221 197 T HN 0.635 nan 8.240 nan 0.000 0.499 198 S N 1.817 117.555 115.700 0.063 0.000 2.673 198 S HA 0.457 4.927 4.470 0.000 0.000 0.256 198 S C -0.614 173.993 174.600 0.011 0.000 1.141 198 S CA -0.741 57.478 58.200 0.032 0.000 1.109 198 S CB 0.223 63.427 63.200 0.006 0.000 1.101 198 S HN 0.707 nan 8.310 nan 0.000 0.471 199 L N 2.346 123.595 121.223 0.043 0.000 2.334 199 L HA 0.849 5.189 4.340 0.000 0.000 0.277 199 L C 0.833 177.747 176.870 0.074 0.000 1.075 199 L CA -0.533 54.338 54.840 0.052 0.000 0.804 199 L CB 1.038 43.176 42.059 0.132 0.000 1.174 199 L HN 0.674 nan 8.230 nan 0.000 0.438 200 G N 0.049 108.922 108.800 0.121 0.000 2.605 200 G HA2 0.576 4.536 3.960 0.000 0.000 0.296 200 G HA3 0.576 4.536 3.960 0.000 0.000 0.296 200 G C 0.105 175.091 174.900 0.144 0.000 1.304 200 G CA -0.092 45.075 45.100 0.113 0.000 0.941 200 G HN 0.910 nan 8.290 nan 0.000 0.475 201 G N -0.228 108.614 108.800 0.068 0.000 2.684 201 G HA2 -0.333 3.627 3.960 0.000 0.000 0.332 201 G HA3 -0.333 3.627 3.960 0.000 0.000 0.332 201 G C 1.435 176.317 174.900 -0.029 0.000 1.306 201 G CA 0.940 46.050 45.100 0.017 0.000 1.002 201 G HN 1.148 nan 8.290 nan 0.000 0.545 202 L N -0.210 120.927 121.223 -0.143 0.000 2.191 202 L HA 0.064 4.404 4.340 0.000 0.000 0.212 202 L C 2.772 179.494 176.870 -0.247 0.000 1.103 202 L CA 1.204 55.900 54.840 -0.240 0.000 0.769 202 L CB -0.389 41.445 42.059 -0.374 0.000 0.908 202 L HN 0.383 nan 8.230 nan 0.000 0.438 203 F N -0.133 119.799 119.950 -0.030 0.000 2.604 203 F HA -0.100 4.427 4.527 0.000 0.000 0.298 203 F C 2.434 178.236 175.800 0.004 0.000 1.131 203 F CA 0.979 58.967 58.000 -0.021 0.000 1.457 203 F CB -0.284 38.660 39.000 -0.094 0.000 1.095 203 F HN -0.007 nan 8.300 nan 0.000 0.574 204 K N -0.158 120.320 120.400 0.130 0.000 2.240 204 K HA -0.027 4.293 4.320 0.000 0.000 0.202 204 K C 2.288 178.906 176.600 0.030 0.000 1.053 204 K CA 0.968 57.305 56.287 0.083 0.000 0.973 204 K CB 0.017 32.558 32.500 0.068 0.000 0.924 204 K HN 0.198 nan 8.250 nan 0.000 0.477 205 S N 0.113 115.812 115.700 -0.001 0.000 2.303 205 S HA -0.033 4.437 4.470 0.000 0.000 0.207 205 S C 1.120 175.695 174.600 -0.043 0.000 1.025 205 S CA 0.456 58.642 58.200 -0.023 0.000 0.953 205 S CB -0.639 62.543 63.200 -0.030 0.000 0.932 205 S HN 0.165 nan 8.310 nan 0.000 0.472 206 S N 1.968 117.630 115.700 -0.065 0.000 2.670 206 S HA 0.013 4.483 4.470 0.000 0.000 0.308 206 S C 1.066 175.616 174.600 -0.083 0.000 1.232 206 S CA -0.037 58.117 58.200 -0.077 0.000 1.126 206 S CB 0.350 63.487 63.200 -0.104 0.000 0.897 206 S HN 0.560 nan 8.310 nan 0.000 0.508 207 Q N 5.451 125.192 119.800 -0.099 0.000 2.077 207 Q HA -0.212 4.128 4.340 0.000 0.000 0.206 207 Q C 1.819 177.714 176.000 -0.174 0.000 0.989 207 Q CA 2.705 58.401 55.803 -0.178 0.000 0.853 207 Q CB -0.553 28.089 28.738 -0.159 0.000 0.907 207 Q HN 0.893 nan 8.270 nan 0.000 0.418 208 N N -1.082 117.567 118.700 -0.084 0.000 2.018 208 N HA -0.166 4.574 4.740 0.000 0.000 0.196 208 N C 1.496 177.018 175.510 0.021 0.000 1.043 208 N CA 2.537 55.574 53.050 -0.022 0.000 0.856 208 N CB -0.836 37.640 38.487 -0.017 0.000 1.042 208 N HN 0.358 nan 8.380 nan 0.000 0.423 209 T N 0.615 115.159 114.554 -0.017 0.000 2.607 209 T HA -0.210 4.140 4.350 0.000 0.000 0.267 209 T C 1.836 176.638 174.700 0.172 0.000 1.049 209 T CA 1.548 63.643 62.100 -0.009 0.000 1.162 209 T CB -0.450 68.287 68.868 -0.218 0.000 0.863 209 T HN 0.333 nan 8.240 nan 0.000 0.424 210 R N 0.163 120.748 120.500 0.141 0.000 2.159 210 R HA -0.223 4.117 4.340 0.000 0.000 0.252 210 R C 2.131 178.677 176.300 0.410 0.000 1.144 210 R CA 2.158 58.423 56.100 0.275 0.000 0.961 210 R CB -0.404 29.951 30.300 0.091 0.000 0.877 210 R HN 0.666 nan 8.270 nan 0.000 0.444 211 H N -1.291 117.886 119.070 0.179 0.000 2.544 211 H HA 0.041 4.597 4.556 0.000 0.000 0.269 211 H C 1.682 177.098 175.328 0.147 0.000 0.970 211 H CA 0.387 56.518 56.048 0.138 0.000 1.219 211 H CB 0.363 30.174 29.762 0.083 0.000 1.421 211 H HN 0.423 nan 8.280 nan 0.000 0.555 212 E N 0.487 120.871 120.200 0.306 0.000 2.153 212 E HA -0.170 4.180 4.350 0.000 0.000 0.194 212 E C 1.443 178.218 176.600 0.293 0.000 0.988 212 E CA 0.851 57.400 56.400 0.248 0.000 0.811 212 E CB 0.059 29.894 29.700 0.225 0.000 0.746 212 E HN 0.351 nan 8.360 nan 0.000 0.466 213 F N 0.963 121.037 119.950 0.206 0.000 2.118 213 F HA -0.026 4.501 4.527 0.000 0.000 0.293 213 F C 1.819 177.656 175.800 0.061 0.000 1.102 213 F CA 0.995 59.071 58.000 0.128 0.000 1.247 213 F CB -0.245 38.806 39.000 0.085 0.000 1.017 213 F HN -0.121 nan 8.300 nan 0.000 0.475 214 L N 0.342 121.564 121.223 -0.002 0.000 2.127 214 L HA -0.197 4.143 4.340 0.000 0.000 0.211 214 L C 2.684 179.436 176.870 -0.196 0.000 1.089 214 L CA 1.508 56.241 54.840 -0.178 0.000 0.757 214 L CB -0.747 41.310 42.059 -0.004 0.000 0.899 214 L HN 0.173 nan 8.230 nan 0.000 0.434 215 R N 0.736 121.178 120.500 -0.096 0.000 2.115 215 R HA -0.075 4.265 4.340 0.000 0.000 0.226 215 R C 1.841 178.078 176.300 -0.106 0.000 1.100 215 R CA 1.196 57.244 56.100 -0.087 0.000 0.980 215 R CB -0.036 30.258 30.300 -0.010 0.000 0.875 215 R HN 0.299 nan 8.270 nan 0.000 0.445 216 A N 0.806 123.566 122.820 -0.100 0.000 2.337 216 A HA 0.250 4.570 4.320 0.000 0.000 0.227 216 A C 0.243 177.662 177.584 -0.275 0.000 1.259 216 A CA -0.271 51.738 52.037 -0.046 0.000 0.870 216 A CB 0.301 19.351 19.000 0.082 0.000 0.927 216 A HN 0.083 nan 8.150 nan 0.000 0.497 217 V N 0.203 119.847 119.914 -0.449 0.000 2.863 217 V HA 0.485 4.605 4.120 0.000 0.000 0.307 217 V C 0.664 176.455 176.094 -0.505 0.000 1.061 217 V CA -0.884 61.113 62.300 -0.506 0.000 1.024 217 V CB 1.093 32.564 31.823 -0.586 0.000 1.049 217 V HN 0.633 nan 8.190 nan 0.000 0.471 218 R N 2.825 123.106 120.500 -0.365 0.000 2.233 218 R HA -0.134 4.206 4.340 0.000 0.000 0.355 218 R C -1.493 174.590 176.300 -0.363 0.000 1.099 218 R CA 0.349 56.287 56.100 -0.270 0.000 0.867 218 R CB -1.530 28.643 30.300 -0.211 0.000 2.603 218 R HN 0.938 nan 8.270 nan 0.000 0.487 219 H N 2.525 121.581 119.070 -0.024 0.000 2.856 219 H HA 0.324 4.880 4.556 0.000 0.000 0.355 219 H C 0.054 175.403 175.328 0.035 0.000 1.079 219 H CA -0.568 55.487 56.048 0.011 0.000 1.240 219 H CB 1.430 31.193 29.762 0.002 0.000 1.701 219 H HN 0.517 nan 8.280 nan 0.000 0.527 220 H N 0.000 119.151 119.070 0.134 0.000 2.539 220 H HA 0.000 4.556 4.556 0.000 0.000 0.296 220 H CA 0.000 56.087 56.048 0.065 0.000 1.023 220 H CB 0.000 29.788 29.762 0.044 0.000 1.292 220 H HN 0.000 nan 8.280 nan 0.000 0.496