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 2pc6_1_C DATA FIRST_RESID 0 DATA SEQUENCE HXRHIISLLX ENEAGALSRV AGLFSARGYN IESLSVAPTE DPTLSRXTLV DATA SEQUENCE TNGPDEIVEQ ITKQLNKLIE VVKLIDLSSE GYVERELXLV KVRAVGKDRE DATA SEQUENCE EXKRLADIFR GNIIDVTNEL YTIELTGTRS KLDGFLQAVD CNLILEIART DATA SEQUENCE GVSGLSRGER VLKL 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.306 175.328 -0.036 0.000 0.993 0 H CA 0.000 56.053 56.048 0.009 0.000 1.023 0 H CB 0.000 29.778 29.762 0.027 0.000 1.292 3 H N 3.963 122.982 119.070 -0.084 0.000 2.600 3 H HA 0.503 5.059 4.556 0.001 0.000 0.357 3 H C -0.424 174.831 175.328 -0.121 0.000 1.106 3 H CA -0.673 55.323 56.048 -0.086 0.000 1.193 3 H CB 2.166 31.896 29.762 -0.053 0.000 1.594 3 H HN 0.292 nan 8.280 nan 0.000 0.526 4 I N 4.285 124.838 120.570 -0.028 0.000 2.354 4 I HA 0.262 4.432 4.170 0.001 0.000 0.286 4 I C -0.698 175.372 176.117 -0.079 0.000 1.007 4 I CA -0.490 60.743 61.300 -0.112 0.000 1.167 4 I CB 1.013 38.867 38.000 -0.244 0.000 1.320 4 I HN 0.365 nan 8.210 nan 0.000 0.458 5 I N 5.194 125.734 120.570 -0.051 0.000 2.339 5 I HA 0.208 4.379 4.170 0.001 0.000 0.290 5 I C 0.157 176.265 176.117 -0.015 0.000 0.994 5 I CA 0.305 61.600 61.300 -0.009 0.000 1.191 5 I CB 1.617 39.657 38.000 0.066 0.000 1.343 5 I HN 0.467 nan 8.210 nan 0.000 0.458 6 S N 7.095 122.786 115.700 -0.015 0.000 2.480 6 S HA 0.723 5.193 4.470 0.001 0.000 0.286 6 S C -0.523 174.086 174.600 0.016 0.000 1.180 6 S CA -0.524 57.673 58.200 -0.005 0.000 1.075 6 S CB 0.700 63.893 63.200 -0.011 0.000 0.996 6 S HN 0.247 nan 8.310 nan 0.000 0.487 7 L N 2.638 123.875 121.223 0.022 0.000 2.386 7 L HA 0.645 4.986 4.340 0.001 0.000 0.271 7 L C 0.023 176.905 176.870 0.020 0.000 0.993 7 L CA -0.516 54.340 54.840 0.028 0.000 0.819 7 L CB 1.457 43.542 42.059 0.044 0.000 1.294 7 L HN 0.472 nan 8.230 nan 0.000 0.414 11 N N 0.702 119.407 118.700 0.008 0.000 2.362 11 N HA -0.022 4.718 4.740 0.001 0.000 0.204 11 N C -0.278 175.237 175.510 0.008 0.000 1.166 11 N CA 0.043 53.097 53.050 0.008 0.000 0.831 11 N CB 0.331 38.822 38.487 0.007 0.000 1.008 11 N HN 0.275 nan 8.380 nan 0.000 0.472 12 E N 1.078 121.283 120.200 0.008 0.000 2.480 12 E HA 0.083 4.434 4.350 0.001 0.000 0.258 12 E C 0.028 176.634 176.600 0.010 0.000 0.984 12 E CA 0.005 56.410 56.400 0.008 0.000 0.930 12 E CB 0.500 30.204 29.700 0.007 0.000 0.936 12 E HN 0.438 nan 8.360 nan 0.000 0.466 13 A N 2.602 125.427 122.820 0.009 0.000 2.553 13 A HA 0.303 4.624 4.320 0.001 0.000 0.258 13 A C 1.355 178.946 177.584 0.012 0.000 1.069 13 A CA 0.795 52.839 52.037 0.010 0.000 0.767 13 A CB -0.626 18.379 19.000 0.009 0.000 0.997 13 A HN 0.816 nan 8.150 nan 0.000 0.512 14 G N 1.242 110.051 108.800 0.015 0.000 2.153 14 G HA2 -0.032 3.928 3.960 0.001 0.000 0.252 14 G HA3 -0.032 3.928 3.960 0.001 0.000 0.252 14 G C 1.117 176.026 174.900 0.014 0.000 0.994 14 G CA 1.070 46.180 45.100 0.017 0.000 0.698 14 G HN 2.011 nan 8.290 nan 0.000 0.521 15 A N -0.287 122.541 122.820 0.013 0.000 1.892 15 A HA 0.045 4.365 4.320 0.001 0.000 0.218 15 A C 2.453 180.052 177.584 0.025 0.000 1.188 15 A CA 2.116 54.163 52.037 0.016 0.000 0.631 15 A CB -0.394 18.614 19.000 0.013 0.000 0.822 15 A HN 1.161 nan 8.150 nan 0.000 0.447 16 L N -0.557 120.682 121.223 0.027 0.000 1.951 16 L HA -0.282 4.059 4.340 0.001 0.000 0.222 16 L C 2.871 179.768 176.870 0.044 0.000 1.078 16 L CA 2.284 57.146 54.840 0.036 0.000 0.778 16 L CB -0.457 41.619 42.059 0.028 0.000 0.893 16 L HN 0.472 nan 8.230 nan 0.000 0.436 17 S N -1.034 114.686 115.700 0.033 0.000 2.402 17 S HA -0.301 4.169 4.470 0.001 0.000 0.233 17 S C 2.132 176.754 174.600 0.036 0.000 1.030 17 S CA 1.922 60.142 58.200 0.034 0.000 1.003 17 S CB -0.320 62.894 63.200 0.023 0.000 0.813 17 S HN 0.378 nan 8.310 nan 0.000 0.477 18 R N -0.245 120.271 120.500 0.026 0.000 2.090 18 R HA 0.031 4.371 4.340 0.001 0.000 0.228 18 R C 2.151 178.461 176.300 0.017 0.000 1.110 18 R CA 1.401 57.509 56.100 0.013 0.000 0.973 18 R CB -0.278 30.025 30.300 0.004 0.000 0.869 18 R HN 0.368 nan 8.270 nan 0.000 0.440 19 V N 0.696 120.636 119.914 0.044 0.000 2.307 19 V HA -0.173 3.947 4.120 0.001 0.000 0.245 19 V C 2.353 178.548 176.094 0.169 0.000 1.045 19 V CA 1.877 64.224 62.300 0.079 0.000 1.024 19 V CB -0.549 31.345 31.823 0.117 0.000 0.651 19 V HN 0.506 nan 8.190 nan 0.000 0.449 20 A N 0.510 123.433 122.820 0.171 0.000 1.933 20 A HA -0.104 4.216 4.320 0.001 0.000 0.218 20 A C 2.393 180.091 177.584 0.189 0.000 1.175 20 A CA 1.919 54.087 52.037 0.218 0.000 0.628 20 A CB -1.157 17.915 19.000 0.120 0.000 0.814 20 A HN 0.535 nan 8.150 nan 0.000 0.444 21 G N -0.071 108.783 108.800 0.089 0.000 2.418 21 G HA2 -0.175 3.785 3.960 0.001 0.000 0.217 21 G HA3 -0.175 3.785 3.960 0.001 0.000 0.217 21 G C 1.511 176.412 174.900 0.002 0.000 1.158 21 G CA 1.028 46.153 45.100 0.041 0.000 0.771 21 G HN 0.452 nan 8.290 nan 0.000 0.545 22 L N -0.706 120.472 121.223 -0.075 0.000 2.131 22 L HA 0.009 4.350 4.340 0.001 0.000 0.210 22 L C 2.678 179.376 176.870 -0.287 0.000 1.092 22 L CA 0.669 55.381 54.840 -0.214 0.000 0.759 22 L CB -0.410 41.457 42.059 -0.320 0.000 0.903 22 L HN 0.182 nan 8.230 nan 0.000 0.435 23 F N -0.193 119.778 119.950 0.036 0.000 2.098 23 F HA -0.154 4.373 4.527 0.001 0.000 0.294 23 F C 2.771 178.602 175.800 0.051 0.000 1.107 23 F CA 1.245 59.290 58.000 0.074 0.000 1.234 23 F CB -0.801 38.254 39.000 0.092 0.000 1.002 23 F HN -0.047 nan 8.300 nan 0.000 0.472 24 S N 0.826 116.655 115.700 0.215 0.000 2.372 24 S HA -0.325 4.146 4.470 0.001 0.000 0.227 24 S C 2.341 176.958 174.600 0.028 0.000 1.044 24 S CA 1.224 59.487 58.200 0.105 0.000 1.050 24 S CB -1.112 62.135 63.200 0.079 0.000 0.901 24 S HN 0.402 nan 8.310 nan 0.000 0.447 25 A N 1.564 124.382 122.820 -0.002 0.000 1.927 25 A HA -0.156 4.165 4.320 0.001 0.000 0.220 25 A C 2.175 179.711 177.584 -0.079 0.000 1.185 25 A CA 1.948 53.959 52.037 -0.044 0.000 0.639 25 A CB -0.480 nan 19.000 nan 0.000 0.820 25 A HN 0.342 nan 8.150 nan 0.000 0.451 26 R N -1.487 118.949 120.500 -0.107 0.000 2.310 26 R HA 0.254 4.595 4.340 0.001 0.000 0.202 26 R C 1.104 177.187 176.300 -0.362 0.000 0.933 26 R CA 0.855 56.822 56.100 -0.222 0.000 1.054 26 R CB -0.276 29.887 30.300 -0.229 0.000 0.985 26 R HN 0.833 nan 8.270 nan 0.000 0.489 27 G N -0.484 108.200 108.800 -0.194 0.000 2.160 27 G HA2 -0.320 3.641 3.960 0.001 0.000 0.244 27 G HA3 -0.320 3.641 3.960 0.001 0.000 0.244 27 G C -0.340 174.525 174.900 -0.058 0.000 1.022 27 G CA -0.077 44.937 45.100 -0.143 0.000 0.741 27 G HN 0.407 nan 8.290 nan 0.000 0.508 28 Y N -0.181 120.177 120.300 0.097 0.000 2.331 28 Y HA 0.424 4.974 4.550 0.001 0.000 0.338 28 Y C 0.738 176.695 175.900 0.096 0.000 0.992 28 Y CA -1.180 56.987 58.100 0.111 0.000 1.121 28 Y CB 1.274 39.836 38.460 0.170 0.000 1.184 28 Y HN 0.155 nan 8.280 nan 0.000 0.469 29 N N 2.350 121.197 118.700 0.245 0.000 2.475 29 N HA 0.123 4.863 4.740 0.001 0.000 0.267 29 N C -0.908 174.607 175.510 0.010 0.000 1.169 29 N CA -0.110 53.002 53.050 0.102 0.000 0.947 29 N CB 0.587 39.113 38.487 0.064 0.000 1.061 29 N HN 0.315 nan 8.380 nan 0.000 0.466 30 I N 3.026 123.577 120.570 -0.031 0.000 2.363 30 I HA 0.041 4.212 4.170 0.001 0.000 0.292 30 I C 1.714 177.782 176.117 -0.081 0.000 1.075 30 I CA -0.344 60.879 61.300 -0.129 0.000 1.333 30 I CB 0.034 37.952 38.000 -0.136 0.000 1.415 30 I HN 0.777 nan 8.210 nan 0.000 0.502 31 E N 3.439 123.583 120.200 -0.094 0.000 2.028 31 E HA -0.109 4.241 4.350 0.001 0.000 0.191 31 E C 0.998 177.563 176.600 -0.058 0.000 0.988 31 E CA 1.438 57.798 56.400 -0.065 0.000 0.799 31 E CB 0.327 29.985 29.700 -0.070 0.000 0.755 31 E HN 0.840 nan 8.360 nan 0.000 0.447 32 S N -0.945 114.711 115.700 -0.074 0.000 2.579 32 S HA 0.627 5.097 4.470 0.001 0.000 0.272 32 S C -1.022 173.536 174.600 -0.070 0.000 1.141 32 S CA -1.051 57.114 58.200 -0.058 0.000 0.843 32 S CB 2.156 65.328 63.200 -0.047 0.000 1.122 32 S HN 0.174 nan 8.310 nan 0.000 0.468 33 L N 0.758 121.951 121.223 -0.050 0.000 2.591 33 L HA 0.752 5.093 4.340 0.001 0.000 0.257 33 L C -1.581 175.273 176.870 -0.027 0.000 0.935 33 L CA 0.050 54.862 54.840 -0.046 0.000 0.873 33 L CB 2.076 44.109 42.059 -0.043 0.000 1.397 33 L HN 0.896 nan 8.230 nan 0.000 0.414 34 S N 2.412 118.098 115.700 -0.023 0.000 2.548 34 S HA 0.808 5.278 4.470 0.001 0.000 0.276 34 S C -1.645 172.951 174.600 -0.007 0.000 1.129 34 S CA -0.493 57.699 58.200 -0.013 0.000 0.931 34 S CB 2.274 65.466 63.200 -0.013 0.000 1.068 34 S HN 0.579 nan 8.310 nan 0.000 0.480 35 V N 2.144 122.057 119.914 -0.002 0.000 2.851 35 V HA 0.980 5.101 4.120 0.001 0.000 0.307 35 V C -1.192 174.903 176.094 0.003 0.000 1.129 35 V CA -0.120 62.182 62.300 0.003 0.000 0.932 35 V CB 1.413 33.241 31.823 0.008 0.000 1.024 35 V HN 1.237 nan 8.190 nan 0.000 0.426 36 A N 6.266 129.089 122.820 0.004 0.000 2.610 36 A HA 0.976 5.297 4.320 0.001 0.000 0.291 36 A C -3.283 174.304 177.584 0.004 0.000 1.086 36 A CA -1.414 50.625 52.037 0.003 0.000 0.677 36 A CB 1.901 20.902 19.000 0.002 0.000 1.278 36 A HN 0.665 nan 8.150 nan 0.000 0.414 37 P HA 0.203 nan 4.420 nan 0.000 0.265 37 P C 0.359 177.662 177.300 0.004 0.000 1.187 37 P CA 0.600 63.702 63.100 0.004 0.000 0.766 37 P CB 0.543 32.245 31.700 0.004 0.000 0.820 38 T N -1.276 113.281 114.554 0.005 0.000 2.876 38 T HA 0.253 4.604 4.350 0.001 0.000 0.277 38 T C 1.122 175.825 174.700 0.005 0.000 0.997 38 T CA -0.453 61.650 62.100 0.005 0.000 0.966 38 T CB 0.491 69.363 68.868 0.006 0.000 1.312 38 T HN 0.220 nan 8.240 nan 0.000 0.598 39 E N 0.334 120.537 120.200 0.005 0.000 2.118 39 E HA 0.064 4.414 4.350 0.001 0.000 0.195 39 E C 1.077 177.680 176.600 0.004 0.000 0.992 39 E CA 1.585 57.987 56.400 0.004 0.000 0.804 39 E CB -1.253 28.450 29.700 0.005 0.000 0.741 39 E HN 0.917 nan 8.360 nan 0.000 0.458 40 D N 2.667 123.070 120.400 0.005 0.000 2.344 40 D HA 0.099 4.740 4.640 0.001 0.000 0.253 40 D C -1.661 174.641 176.300 0.004 0.000 1.255 40 D CA -1.461 52.542 54.000 0.005 0.000 0.894 40 D CB -0.032 nan 40.800 nan 0.000 1.067 40 D HN -0.029 nan 8.370 nan 0.000 0.492 41 P HA -0.099 nan 4.420 nan 0.000 0.228 41 P C 1.269 178.572 177.300 0.004 0.000 1.151 41 P CA 1.204 64.306 63.100 0.004 0.000 0.770 41 P CB 0.395 32.097 31.700 0.003 0.000 0.786 42 T N -2.396 112.160 114.554 0.004 0.000 3.040 42 T HA 0.223 4.574 4.350 0.001 0.000 0.250 42 T C 0.404 175.107 174.700 0.005 0.000 1.058 42 T CA -0.108 61.995 62.100 0.004 0.000 0.988 42 T CB -0.256 68.614 68.868 0.004 0.000 0.993 42 T HN -0.092 nan 8.240 nan 0.000 0.519 43 L N 1.310 122.536 121.223 0.005 0.000 2.362 43 L HA 0.641 4.981 4.340 0.001 0.000 0.271 43 L C -0.530 176.344 176.870 0.007 0.000 1.002 43 L CA -0.870 53.974 54.840 0.007 0.000 0.818 43 L CB 2.322 44.385 42.059 0.007 0.000 1.298 43 L HN 0.005 nan 8.230 nan 0.000 0.420 44 S N 1.098 116.803 115.700 0.008 0.000 2.536 44 S HA 0.679 5.149 4.470 0.001 0.000 0.298 44 S C -0.568 174.038 174.600 0.010 0.000 1.083 44 S CA -0.615 57.590 58.200 0.008 0.000 0.995 44 S CB 2.483 65.688 63.200 0.009 0.000 1.058 44 S HN 0.533 nan 8.310 nan 0.000 0.488 48 L N 2.214 123.394 121.223 -0.073 0.000 2.470 48 L HA 0.827 5.167 4.340 0.001 0.000 0.268 48 L C -1.605 175.172 176.870 -0.154 0.000 0.964 48 L CA -0.757 54.008 54.840 -0.125 0.000 0.839 48 L CB 1.411 43.372 42.059 -0.163 0.000 1.276 48 L HN 0.607 nan 8.230 nan 0.000 0.403 49 V N 3.669 123.491 119.914 -0.153 0.000 2.435 49 V HA 0.737 4.857 4.120 0.001 0.000 0.290 49 V C 0.123 176.113 176.094 -0.173 0.000 1.030 49 V CA -0.219 61.999 62.300 -0.137 0.000 0.881 49 V CB 1.496 33.259 31.823 -0.100 0.000 0.983 49 V HN 0.875 nan 8.190 nan 0.000 0.445 50 T N 3.413 117.873 114.554 -0.156 0.000 2.754 50 T HA 0.569 4.920 4.350 0.001 0.000 0.296 50 T C -1.558 173.077 174.700 -0.109 0.000 1.205 50 T CA -0.625 61.370 62.100 -0.175 0.000 1.009 50 T CB 1.914 70.594 68.868 -0.314 0.000 1.368 50 T HN 0.694 nan 8.240 nan 0.000 0.509 51 N N 0.005 118.618 118.700 -0.143 0.000 2.500 51 N HA 0.717 5.457 4.740 0.001 0.000 0.291 51 N C -0.508 174.782 175.510 -0.366 0.000 1.092 51 N CA -0.039 52.903 53.050 -0.179 0.000 0.890 51 N CB 2.001 40.393 38.487 -0.159 0.000 1.466 51 N HN 1.031 nan 8.380 nan 0.000 0.507 52 G N 1.293 109.943 108.800 -0.251 0.000 2.341 52 G HA2 0.379 4.340 3.960 0.001 0.000 0.299 52 G HA3 0.379 4.340 3.960 0.001 0.000 0.299 52 G C -3.244 171.646 174.900 -0.016 0.000 1.274 52 G CA -0.655 44.228 45.100 -0.361 0.000 0.853 52 G HN 0.275 nan 8.290 nan 0.000 0.493 53 P HA 0.295 nan 4.420 nan 0.000 0.290 53 P C 0.092 177.446 177.300 0.090 0.000 1.276 53 P CA -0.334 62.825 63.100 0.098 0.000 0.808 53 P CB 1.496 33.252 31.700 0.093 0.000 0.966 54 D N 2.759 123.219 120.400 0.100 0.000 2.154 54 D HA -0.287 4.353 4.640 0.001 0.000 0.190 54 D C 1.904 178.183 176.300 -0.036 0.000 1.003 54 D CA 2.453 56.448 54.000 -0.008 0.000 0.849 54 D CB -0.889 39.946 40.800 0.060 0.000 0.942 54 D HN 0.623 nan 8.370 nan 0.000 0.446 55 E N 1.193 121.399 120.200 0.011 0.000 2.070 55 E HA -0.156 4.194 4.350 0.001 0.000 0.197 55 E C 2.477 179.085 176.600 0.013 0.000 1.004 55 E CA 2.132 58.538 56.400 0.010 0.000 0.805 55 E CB -1.507 nan 29.700 nan 0.000 0.744 55 E HN 0.472 nan 8.360 nan 0.000 0.451 56 I N 0.534 121.131 120.570 0.046 0.000 2.142 56 I HA -0.094 4.077 4.170 0.001 0.000 0.240 56 I C 2.980 179.135 176.117 0.064 0.000 1.078 56 I CA 2.083 63.433 61.300 0.083 0.000 1.343 56 I CB -1.256 nan 38.000 nan 0.000 1.046 56 I HN 0.366 nan 8.210 nan 0.000 0.405 57 V N 0.203 120.137 119.914 0.033 0.000 2.252 57 V HA -0.396 3.725 4.120 0.001 0.000 0.249 57 V C 2.550 178.621 176.094 -0.038 0.000 1.056 57 V CA 2.721 65.020 62.300 -0.001 0.000 1.022 57 V CB -1.121 30.579 31.823 -0.206 0.000 0.641 57 V HN 0.789 nan 8.190 nan 0.000 0.445 58 E N -0.411 119.750 120.200 -0.066 0.000 2.187 58 E HA -0.317 4.034 4.350 0.001 0.000 0.199 58 E C 2.507 179.085 176.600 -0.037 0.000 1.004 58 E CA 1.919 58.291 56.400 -0.048 0.000 0.813 58 E CB -0.351 29.326 29.700 -0.039 0.000 0.736 58 E HN 0.785 nan 8.360 nan 0.000 0.468 59 Q N 0.328 120.110 119.800 -0.030 0.000 2.020 59 Q HA -0.182 4.159 4.340 0.001 0.000 0.202 59 Q C 2.399 178.355 176.000 -0.073 0.000 0.982 59 Q CA 2.077 57.856 55.803 -0.039 0.000 0.838 59 Q CB -1.198 nan 28.738 nan 0.000 0.899 59 Q HN 0.303 nan 8.270 nan 0.000 0.423 60 I N 0.536 121.044 120.570 -0.104 0.000 2.142 60 I HA -0.257 3.913 4.170 0.001 0.000 0.240 60 I C 2.757 178.776 176.117 -0.164 0.000 1.078 60 I CA 1.732 62.904 61.300 -0.215 0.000 1.343 60 I CB -1.918 35.830 38.000 -0.419 0.000 1.046 60 I HN 0.703 nan 8.210 nan 0.000 0.405 61 T N 0.372 114.872 114.554 -0.090 0.000 2.616 61 T HA -0.414 3.937 4.350 0.001 0.000 0.261 61 T C 2.273 176.944 174.700 -0.049 0.000 1.105 61 T CA 3.529 65.602 62.100 -0.046 0.000 1.159 61 T CB -0.754 68.097 68.868 -0.029 0.000 0.856 61 T HN 0.741 nan 8.240 nan 0.000 0.449 62 K N 1.359 121.729 120.400 -0.049 0.000 1.973 62 K HA -0.137 4.183 4.320 0.001 0.000 0.212 62 K C 2.214 178.783 176.600 -0.051 0.000 1.047 62 K CA 1.898 58.160 56.287 -0.042 0.000 0.937 62 K CB -1.286 31.192 32.500 -0.036 0.000 0.721 62 K HN 0.463 nan 8.250 nan 0.000 0.440 63 Q N 0.032 119.790 119.800 -0.069 0.000 2.082 63 Q HA -0.198 4.143 4.340 0.001 0.000 0.211 63 Q C 2.360 178.315 176.000 -0.074 0.000 1.002 63 Q CA 2.138 57.895 55.803 -0.078 0.000 0.868 63 Q CB -0.497 28.175 28.738 -0.110 0.000 0.931 63 Q HN 0.628 nan 8.270 nan 0.000 0.414 64 L N 0.140 121.310 121.223 -0.088 0.000 1.989 64 L HA -0.246 4.094 4.340 0.001 0.000 0.211 64 L C 2.120 178.970 176.870 -0.034 0.000 1.071 64 L CA 1.445 56.246 54.840 -0.065 0.000 0.749 64 L CB -0.540 41.482 42.059 -0.062 0.000 0.890 64 L HN 0.309 nan 8.230 nan 0.000 0.431 65 N N -0.455 118.228 118.700 -0.028 0.000 2.137 65 N HA -0.212 4.528 4.740 0.001 0.000 0.190 65 N C 1.546 177.046 175.510 -0.016 0.000 1.017 65 N CA 1.055 54.095 53.050 -0.017 0.000 0.859 65 N CB 0.077 38.554 38.487 -0.015 0.000 1.002 65 N HN 0.086 nan 8.380 nan 0.000 0.428 66 K N 0.436 120.822 120.400 -0.022 0.000 2.365 66 K HA 0.112 4.432 4.320 0.001 0.000 0.199 66 K C -0.181 176.408 176.600 -0.018 0.000 1.045 66 K CA 0.182 56.457 56.287 -0.020 0.000 0.962 66 K CB -0.170 32.316 32.500 -0.023 0.000 0.759 66 K HN 0.230 nan 8.250 nan 0.000 0.469 67 L N 1.090 122.302 121.223 -0.019 0.000 2.455 67 L HA 0.110 4.450 4.340 0.001 0.000 0.272 67 L C 1.673 178.538 176.870 -0.008 0.000 1.174 67 L CA -0.080 54.751 54.840 -0.014 0.000 0.869 67 L CB 0.326 42.376 42.059 -0.015 0.000 1.130 67 L HN 0.016 nan 8.230 nan 0.000 0.474 68 I N 1.474 122.040 120.570 -0.006 0.000 2.454 68 I HA -0.221 3.949 4.170 0.001 0.000 0.254 68 I C 1.854 177.970 176.117 -0.001 0.000 1.156 68 I CA 1.336 62.634 61.300 -0.004 0.000 1.433 68 I CB 0.241 38.239 38.000 -0.004 0.000 1.082 68 I HN 0.755 nan 8.210 nan 0.000 0.432 69 E N -0.114 120.086 120.200 -0.000 0.000 2.338 69 E HA -0.022 4.329 4.350 0.001 0.000 0.197 69 E C 0.191 176.795 176.600 0.006 0.000 1.007 69 E CA 0.365 56.767 56.400 0.003 0.000 0.849 69 E CB 0.125 29.827 29.700 0.005 0.000 0.774 69 E HN 0.258 nan 8.360 nan 0.000 0.506 70 V N 1.250 121.167 119.914 0.005 0.000 2.350 70 V HA 0.051 4.171 4.120 0.001 0.000 0.276 70 V C 1.025 177.123 176.094 0.005 0.000 1.028 70 V CA -0.290 62.015 62.300 0.007 0.000 0.860 70 V CB 1.566 33.392 31.823 0.006 0.000 0.990 70 V HN -0.042 nan 8.190 nan 0.000 0.453 71 V N 3.467 123.385 119.914 0.007 0.000 2.331 71 V HA 0.072 4.193 4.120 0.001 0.000 0.242 71 V C 0.894 176.992 176.094 0.006 0.000 1.034 71 V CA 1.057 63.361 62.300 0.006 0.000 1.027 71 V CB -0.041 31.787 31.823 0.007 0.000 0.667 71 V HN 0.667 nan 8.190 nan 0.000 0.457 72 K N -0.204 120.202 120.400 0.009 0.000 2.532 72 K HA 0.725 5.046 4.320 0.001 0.000 0.265 72 K C -1.703 174.905 176.600 0.012 0.000 0.948 72 K CA -0.685 55.608 56.287 0.009 0.000 0.842 72 K CB 2.159 34.664 32.500 0.009 0.000 1.392 72 K HN 0.355 nan 8.250 nan 0.000 0.436 73 L N -1.304 119.927 121.223 0.012 0.000 2.424 73 L HA 0.917 5.257 4.340 0.001 0.000 0.258 73 L C -0.699 176.178 176.870 0.013 0.000 0.995 73 L CA -0.734 54.115 54.840 0.016 0.000 0.821 73 L CB 1.706 43.779 42.059 0.024 0.000 1.383 73 L HN 0.630 nan 8.230 nan 0.000 0.410 74 I N 0.621 121.198 120.570 0.012 0.000 2.934 74 I HA 0.578 4.748 4.170 0.001 0.000 0.306 74 I C -1.304 174.815 176.117 0.004 0.000 1.110 74 I CA -0.349 60.956 61.300 0.009 0.000 1.019 74 I CB 1.973 39.980 38.000 0.011 0.000 1.227 74 I HN 0.996 nan 8.210 nan 0.000 0.434 75 D N 4.193 124.594 120.400 0.002 0.000 2.380 75 D HA 0.161 4.801 4.640 0.001 0.000 0.230 75 D C 0.907 177.195 176.300 -0.019 0.000 1.154 75 D CA -0.203 53.794 54.000 -0.005 0.000 0.859 75 D CB 1.295 42.095 40.800 0.000 0.000 1.045 75 D HN 0.511 nan 8.370 nan 0.000 0.495 76 L N 3.496 124.672 121.223 -0.078 0.000 2.129 76 L HA -0.191 4.149 4.340 0.001 0.000 0.212 76 L C 2.215 178.983 176.870 -0.169 0.000 1.087 76 L CA 1.542 56.292 54.840 -0.150 0.000 0.757 76 L CB -0.465 41.411 42.059 -0.305 0.000 0.896 76 L HN 0.345 nan 8.230 nan 0.000 0.434 77 S N -1.503 114.104 115.700 -0.155 0.000 2.481 77 S HA -0.090 4.380 4.470 0.001 0.000 0.231 77 S C 1.920 176.603 174.600 0.138 0.000 0.996 77 S CA 0.888 59.100 58.200 0.019 0.000 0.942 77 S CB -0.383 62.841 63.200 0.039 0.000 0.768 77 S HN 0.682 nan 8.310 nan 0.000 0.520 78 S N 0.253 116.007 115.700 0.090 0.000 2.522 78 S HA 0.137 4.607 4.470 0.001 0.000 0.227 78 S C 0.348 175.004 174.600 0.092 0.000 0.986 78 S CA 0.192 58.443 58.200 0.085 0.000 0.929 78 S CB 0.064 63.297 63.200 0.056 0.000 0.769 78 S HN 0.389 nan 8.310 nan 0.000 0.529 79 E N 0.028 120.304 120.200 0.127 0.000 2.429 79 E HA 0.603 4.954 4.350 0.001 0.000 0.276 79 E C -0.119 176.589 176.600 0.181 0.000 0.953 79 E CA -0.344 56.127 56.400 0.118 0.000 0.787 79 E CB 1.503 31.255 29.700 0.087 0.000 1.307 79 E HN 0.195 nan 8.360 nan 0.000 0.458 80 G N 1.398 110.259 108.800 0.100 0.000 2.321 80 G HA2 0.320 4.280 3.960 0.001 0.000 0.237 80 G HA3 0.320 4.280 3.960 0.001 0.000 0.237 80 G C -0.929 174.036 174.900 0.108 0.000 1.282 80 G CA 0.904 46.029 45.100 0.041 0.000 0.886 80 G HN 0.444 nan 8.290 nan 0.000 0.528 81 Y N -0.530 119.774 120.300 0.008 0.000 2.609 81 Y HA 0.670 5.220 4.550 0.001 0.000 0.336 81 Y C -0.645 175.258 175.900 0.005 0.000 1.129 81 Y CA -1.849 56.256 58.100 0.008 0.000 1.040 81 Y CB 1.085 39.552 38.460 0.010 0.000 1.310 81 Y HN 0.768 nan 8.280 nan 0.000 0.460 82 V N -0.011 120.009 119.914 0.177 0.000 2.715 82 V HA 0.962 5.082 4.120 0.001 0.000 0.310 82 V C -1.085 175.160 176.094 0.253 0.000 1.054 82 V CA -0.806 61.564 62.300 0.116 0.000 0.928 82 V CB 1.304 33.154 31.823 0.045 0.000 1.007 82 V HN 1.045 nan 8.190 nan 0.000 0.437 83 E N 2.570 122.895 120.200 0.208 0.000 2.331 83 E HA 0.812 5.162 4.350 0.001 0.000 0.275 83 E C -1.258 175.400 176.600 0.096 0.000 0.895 83 E CA -0.953 55.550 56.400 0.172 0.000 0.753 83 E CB 2.360 32.202 29.700 0.237 0.000 1.216 83 E HN 0.575 nan 8.360 nan 0.000 0.434 84 R N 1.703 122.240 120.500 0.061 0.000 2.651 84 R HA 0.476 4.816 4.340 0.001 0.000 0.278 84 R C -0.968 175.347 176.300 0.024 0.000 1.010 84 R CA -0.737 55.386 56.100 0.038 0.000 0.896 84 R CB 1.933 32.249 30.300 0.027 0.000 1.211 84 R HN 0.825 nan 8.270 nan 0.000 0.456 85 E N 1.215 121.425 120.200 0.017 0.000 2.281 85 E HA 0.540 4.891 4.350 0.001 0.000 0.262 85 E C -0.616 175.979 176.600 -0.009 0.000 0.933 85 E CA -0.937 55.464 56.400 0.001 0.000 0.809 85 E CB 2.260 31.959 29.700 -0.002 0.000 1.242 85 E HN 0.259 nan 8.360 nan 0.000 0.418 89 V N 2.993 122.874 119.914 -0.055 0.000 2.443 89 V HA 0.495 4.616 4.120 0.001 0.000 0.293 89 V C 0.005 176.123 176.094 0.040 0.000 1.021 89 V CA -0.904 61.395 62.300 -0.002 0.000 0.848 89 V CB 1.972 33.805 31.823 0.017 0.000 0.998 89 V HN 0.646 nan 8.190 nan 0.000 0.424 90 K N 4.426 124.853 120.400 0.045 0.000 2.248 90 K HA 0.678 4.999 4.320 0.001 0.000 0.281 90 K C -0.671 175.966 176.600 0.062 0.000 1.054 90 K CA -0.378 55.942 56.287 0.056 0.000 0.903 90 K CB 1.401 33.921 32.500 0.034 0.000 1.077 90 K HN 0.665 nan 8.250 nan 0.000 0.474 91 V N 1.459 121.419 119.914 0.078 0.000 2.769 91 V HA 0.564 4.685 4.120 0.001 0.000 0.312 91 V C -0.625 175.470 176.094 0.002 0.000 1.061 91 V CA -1.319 61.017 62.300 0.059 0.000 0.931 91 V CB 1.520 33.408 31.823 0.109 0.000 1.010 91 V HN 0.751 nan 8.190 nan 0.000 0.433 92 R N 3.222 123.710 120.500 -0.020 0.000 2.370 92 R HA 0.652 4.992 4.340 0.001 0.000 0.309 92 R C -0.039 176.200 176.300 -0.101 0.000 1.059 92 R CA 0.803 56.868 56.100 -0.058 0.000 0.981 92 R CB 0.415 30.690 30.300 -0.040 0.000 0.972 92 R HN 1.293 nan 8.270 nan 0.000 0.437 93 A N 5.448 128.154 122.820 -0.190 0.000 2.763 93 A HA 0.462 4.783 4.320 0.001 0.000 0.325 93 A C -1.026 176.412 177.584 -0.243 0.000 1.209 93 A CA -0.465 51.395 52.037 -0.295 0.000 0.764 93 A CB 0.350 18.910 19.000 -0.733 0.000 1.120 93 A HN 0.659 nan 8.150 nan 0.000 0.463 94 V N -0.110 119.723 119.914 -0.135 0.000 2.864 94 V HA 0.977 5.098 4.120 0.001 0.000 0.314 94 V C 0.822 176.880 176.094 -0.061 0.000 1.073 94 V CA 0.263 62.507 62.300 -0.094 0.000 0.956 94 V CB 0.885 32.668 31.823 -0.066 0.000 1.023 94 V HN 2.339 nan 8.190 nan 0.000 0.435 95 G N 2.056 110.830 108.800 -0.043 0.000 2.651 95 G HA2 -0.286 3.674 3.960 0.001 0.000 0.315 95 G HA3 -0.286 3.674 3.960 0.001 0.000 0.315 95 G C 1.009 175.902 174.900 -0.012 0.000 1.258 95 G CA 1.933 47.020 45.100 -0.022 0.000 1.002 95 G HN 2.047 nan 8.290 nan 0.000 0.551 96 K N -0.333 120.064 120.400 -0.005 0.000 2.362 96 K HA 0.064 4.384 4.320 0.001 0.000 0.200 96 K C 2.048 178.654 176.600 0.011 0.000 1.046 96 K CA 2.194 58.485 56.287 0.006 0.000 0.952 96 K CB -0.463 32.040 32.500 0.005 0.000 0.753 96 K HN 0.582 nan 8.250 nan 0.000 0.466 97 D N 0.074 120.471 120.400 -0.004 0.000 2.347 97 D HA -0.026 4.615 4.640 0.001 0.000 0.215 97 D C 1.887 178.199 176.300 0.021 0.000 0.976 97 D CA 0.396 54.397 54.000 0.002 0.000 0.884 97 D CB 0.116 40.903 40.800 -0.022 0.000 0.915 97 D HN 0.494 nan 8.370 nan 0.000 0.526 98 R N 0.716 121.219 120.500 0.004 0.000 2.075 98 R HA -0.090 4.250 4.340 0.001 0.000 0.232 98 R C 2.196 178.614 176.300 0.196 0.000 1.126 98 R CA 0.990 57.129 56.100 0.066 0.000 0.963 98 R CB -0.115 30.196 30.300 0.017 0.000 0.858 98 R HN 0.258 nan 8.270 nan 0.000 0.435 99 E N 1.259 121.527 120.200 0.114 0.000 2.047 99 E HA -0.174 4.177 4.350 0.001 0.000 0.191 99 E C 0.640 177.301 176.600 0.102 0.000 0.987 99 E CA 0.740 57.201 56.400 0.101 0.000 0.799 99 E CB 0.138 29.875 29.700 0.062 0.000 0.752 99 E HN 0.089 nan 8.360 nan 0.000 0.449 103 R N 1.015 121.572 120.500 0.095 0.000 2.081 103 R HA 0.055 4.395 4.340 0.001 0.000 0.235 103 R C 1.978 178.360 176.300 0.135 0.000 1.131 103 R CA 1.764 57.917 56.100 0.088 0.000 0.960 103 R CB -0.330 30.013 30.300 0.072 0.000 0.856 103 R HN 0.221 nan 8.270 nan 0.000 0.436 104 L N -0.007 121.317 121.223 0.168 0.000 2.012 104 L HA -0.215 4.126 4.340 0.001 0.000 0.210 104 L C 2.619 179.749 176.870 0.434 0.000 1.073 104 L CA 1.424 56.429 54.840 0.276 0.000 0.748 104 L CB -0.611 41.532 42.059 0.139 0.000 0.891 104 L HN 0.283 nan 8.230 nan 0.000 0.431 105 A N -0.036 122.984 122.820 0.333 0.000 1.873 105 A HA -0.288 4.033 4.320 0.001 0.000 0.218 105 A C 1.886 179.590 177.584 0.200 0.000 1.193 105 A CA 2.269 54.461 52.037 0.259 0.000 0.629 105 A CB -0.694 18.360 19.000 0.091 0.000 0.826 105 A HN 0.395 nan 8.150 nan 0.000 0.447 106 D N -0.107 120.372 120.400 0.132 0.000 2.104 106 D HA -0.134 4.507 4.640 0.001 0.000 0.194 106 D C 1.864 178.219 176.300 0.091 0.000 0.994 106 D CA 1.371 55.420 54.000 0.081 0.000 0.830 106 D CB -0.415 40.414 40.800 0.049 0.000 0.959 106 D HN 0.529 nan 8.370 nan 0.000 0.452 107 I N -0.201 120.440 120.570 0.118 0.000 2.226 107 I HA -0.259 3.911 4.170 0.001 0.000 0.245 107 I C 1.779 177.871 176.117 -0.042 0.000 1.100 107 I CA 0.876 62.192 61.300 0.026 0.000 1.374 107 I CB -0.209 37.809 38.000 0.029 0.000 1.057 107 I HN -0.094 nan 8.210 nan 0.000 0.413 108 F N 0.542 120.556 119.950 0.107 0.000 2.802 108 F HA 0.007 4.535 4.527 0.001 0.000 0.300 108 F C 1.396 177.218 175.800 0.037 0.000 1.168 108 F CA 0.243 58.307 58.000 0.107 0.000 1.433 108 F CB -0.254 38.883 39.000 0.229 0.000 1.115 108 F HN -0.225 nan 8.300 nan 0.000 0.582 109 R N -0.115 120.464 120.500 0.130 0.000 3.532 109 R HA -0.133 4.207 4.340 0.001 0.000 0.284 109 R C 0.464 176.791 176.300 0.045 0.000 1.140 109 R CA 0.339 56.475 56.100 0.060 0.000 0.768 109 R CB -2.630 27.686 30.300 0.026 0.000 1.252 109 R HN 0.584 nan 8.270 nan 0.000 0.454 110 G N -0.715 108.114 108.800 0.048 0.000 2.552 110 G HA2 0.678 4.638 3.960 0.001 0.000 0.318 110 G HA3 0.678 4.638 3.960 0.001 0.000 0.318 110 G C -0.470 174.408 174.900 -0.037 0.000 1.240 110 G CA -0.618 44.466 45.100 -0.027 0.000 1.002 110 G HN 0.351 nan 8.290 nan 0.000 0.493 111 N N -0.472 118.189 118.700 -0.065 0.000 2.249 111 N HA 0.289 5.030 4.740 0.001 0.000 0.296 111 N C -0.974 174.486 175.510 -0.083 0.000 1.051 111 N CA -0.424 52.588 53.050 -0.064 0.000 0.815 111 N CB 2.752 41.209 38.487 -0.050 0.000 1.487 111 N HN 0.268 nan 8.380 nan 0.000 0.475 112 I N 2.739 123.243 120.570 -0.110 0.000 2.416 112 I HA 0.153 4.323 4.170 0.001 0.000 0.288 112 I C 1.648 177.724 176.117 -0.068 0.000 1.051 112 I CA -0.072 61.153 61.300 -0.125 0.000 1.375 112 I CB 0.556 38.391 38.000 -0.275 0.000 1.407 112 I HN 0.598 nan 8.210 nan 0.000 0.516 113 I N 0.734 121.283 120.570 -0.035 0.000 4.240 113 I HA 0.467 4.637 4.170 0.001 0.000 0.331 113 I C -0.423 175.697 176.117 0.006 0.000 1.381 113 I CA 0.065 61.354 61.300 -0.017 0.000 1.136 113 I CB 0.626 38.614 38.000 -0.020 0.000 1.137 113 I HN 0.384 nan 8.210 nan 0.000 0.411 114 D N 1.396 121.812 120.400 0.028 0.000 2.970 114 D HA 0.510 5.150 4.640 0.001 0.000 0.230 114 D C -1.443 174.923 176.300 0.109 0.000 1.276 114 D CA -0.261 53.770 54.000 0.052 0.000 0.910 114 D CB 3.276 44.103 40.800 0.045 0.000 1.590 114 D HN -0.007 nan 8.370 nan 0.000 0.551 115 V N 3.419 123.400 119.914 0.112 0.000 2.623 115 V HA 0.865 4.986 4.120 0.001 0.000 0.304 115 V C -0.706 175.453 176.094 0.108 0.000 1.054 115 V CA 0.120 62.531 62.300 0.185 0.000 0.882 115 V CB 1.618 33.579 31.823 0.230 0.000 1.002 115 V HN 0.772 nan 8.190 nan 0.000 0.424 116 T N 2.256 116.857 114.554 0.078 0.000 2.773 116 T HA 0.432 4.783 4.350 0.001 0.000 0.278 116 T C 0.775 175.476 174.700 0.002 0.000 1.011 116 T CA -0.392 61.727 62.100 0.032 0.000 1.014 116 T CB 1.398 70.271 68.868 0.009 0.000 1.293 116 T HN 0.486 nan 8.240 nan 0.000 0.554 117 N N 0.475 119.170 118.700 -0.009 0.000 2.192 117 N HA -0.084 4.657 4.740 0.001 0.000 0.188 117 N C 1.115 176.580 175.510 -0.074 0.000 1.013 117 N CA 1.413 54.446 53.050 -0.029 0.000 0.863 117 N CB -0.267 38.208 38.487 -0.019 0.000 0.990 117 N HN 0.692 nan 8.380 nan 0.000 0.430 118 E N -1.114 119.037 120.200 -0.082 0.000 2.601 118 E HA 0.238 4.589 4.350 0.001 0.000 0.219 118 E C -0.497 176.015 176.600 -0.147 0.000 0.964 118 E CA -0.158 56.178 56.400 -0.105 0.000 1.050 118 E CB 0.562 30.225 29.700 -0.062 0.000 1.068 118 E HN 0.296 nan 8.360 nan 0.000 0.496 119 L N -3.122 118.007 121.223 -0.156 0.000 2.479 119 L HA 0.680 5.021 4.340 0.001 0.000 0.255 119 L C -1.410 175.394 176.870 -0.110 0.000 1.026 119 L CA -1.238 53.511 54.840 -0.151 0.000 0.842 119 L CB 1.080 43.113 42.059 -0.043 0.000 1.444 119 L HN -0.302 nan 8.230 nan 0.000 0.409 120 Y N -0.982 119.330 120.300 0.020 0.000 2.499 120 Y HA 0.779 5.330 4.550 0.000 0.000 0.347 120 Y C -0.270 175.640 175.900 0.017 0.000 0.987 120 Y CA -1.241 56.871 58.100 0.020 0.000 1.044 120 Y CB 2.674 41.154 38.460 0.032 0.000 1.245 120 Y HN 0.664 nan 8.280 nan 0.000 0.461 121 T N 4.414 119.076 114.554 0.179 0.000 2.770 121 T HA 0.607 4.957 4.350 0.001 0.000 0.283 121 T C -0.241 174.484 174.700 0.043 0.000 0.988 121 T CA -0.427 61.725 62.100 0.087 0.000 0.957 121 T CB 0.100 68.996 68.868 0.047 0.000 0.930 121 T HN 0.322 nan 8.240 nan 0.000 0.443 122 I N 2.888 123.465 120.570 0.012 0.000 2.359 122 I HA 0.370 4.541 4.170 0.001 0.000 0.294 122 I C 0.491 176.532 176.117 -0.128 0.000 0.987 122 I CA -0.803 60.459 61.300 -0.064 0.000 1.225 122 I CB 1.445 39.406 38.000 -0.066 0.000 1.366 122 I HN 0.517 nan 8.210 nan 0.000 0.466 123 E N 7.243 127.368 120.200 -0.125 0.000 2.156 123 E HA 0.430 4.781 4.350 0.001 0.000 0.279 123 E C -1.948 174.553 176.600 -0.164 0.000 0.965 123 E CA -0.696 55.630 56.400 -0.124 0.000 0.789 123 E CB 2.001 31.656 29.700 -0.076 0.000 1.098 123 E HN 0.406 nan 8.360 nan 0.000 0.397 124 L N 3.644 124.752 121.223 -0.192 0.000 2.436 124 L HA 0.479 4.820 4.340 0.001 0.000 0.268 124 L C -1.286 175.516 176.870 -0.112 0.000 0.974 124 L CA -0.186 54.534 54.840 -0.201 0.000 0.826 124 L CB 2.365 44.170 42.059 -0.423 0.000 1.291 124 L HN 0.474 nan 8.230 nan 0.000 0.406 125 T N 3.543 118.064 114.554 -0.055 0.000 2.848 125 T HA 0.939 5.289 4.350 0.001 0.000 0.285 125 T C -0.301 174.404 174.700 0.007 0.000 0.995 125 T CA -0.121 61.965 62.100 -0.024 0.000 0.970 125 T CB 1.590 70.447 68.868 -0.019 0.000 0.976 125 T HN 1.038 nan 8.240 nan 0.000 0.441 126 G N 1.414 110.224 108.800 0.018 0.000 2.340 126 G HA2 0.510 4.470 3.960 0.001 0.000 0.299 126 G HA3 0.510 4.470 3.960 0.001 0.000 0.299 126 G C -0.219 174.707 174.900 0.043 0.000 1.291 126 G CA -0.275 44.849 45.100 0.040 0.000 0.841 126 G HN 0.864 nan 8.290 nan 0.000 0.500 127 T N -1.550 113.035 114.554 0.052 0.000 2.724 127 T HA 0.136 4.487 4.350 0.001 0.000 0.324 127 T C 1.664 176.400 174.700 0.061 0.000 1.071 127 T CA 0.865 63.000 62.100 0.058 0.000 1.061 127 T CB 1.011 69.912 68.868 0.055 0.000 0.990 127 T HN 0.935 nan 8.240 nan 0.000 0.543 128 R N 0.570 121.105 120.500 0.058 0.000 2.081 128 R HA -0.143 4.198 4.340 0.001 0.000 0.235 128 R C 2.531 178.866 176.300 0.058 0.000 1.131 128 R CA 2.072 58.200 56.100 0.047 0.000 0.960 128 R CB -0.835 29.487 30.300 0.037 0.000 0.856 128 R HN 0.831 nan 8.270 nan 0.000 0.436 129 S N 0.223 115.962 115.700 0.065 0.000 2.406 129 S HA -0.151 4.319 4.470 0.001 0.000 0.228 129 S C 1.962 176.634 174.600 0.120 0.000 1.020 129 S CA 1.185 59.430 58.200 0.075 0.000 0.965 129 S CB -0.140 63.096 63.200 0.060 0.000 0.798 129 S HN 0.461 nan 8.310 nan 0.000 0.488 130 K N 0.842 121.325 120.400 0.138 0.000 2.002 130 K HA 0.024 4.345 4.320 0.001 0.000 0.209 130 K C 1.964 178.728 176.600 0.274 0.000 1.048 130 K CA 1.420 57.851 56.287 0.240 0.000 0.930 130 K CB -0.621 31.994 32.500 0.192 0.000 0.714 130 K HN 0.302 nan 8.250 nan 0.000 0.438 131 L N 1.599 122.909 121.223 0.145 0.000 2.042 131 L HA -0.187 4.153 4.340 0.001 0.000 0.210 131 L C 1.812 178.732 176.870 0.083 0.000 1.076 131 L CA 1.809 56.695 54.840 0.076 0.000 0.749 131 L CB -0.626 41.449 42.059 0.025 0.000 0.893 131 L HN 0.295 nan 8.230 nan 0.000 0.432 132 D N -0.872 119.578 120.400 0.083 0.000 2.144 132 D HA -0.126 4.515 4.640 0.001 0.000 0.199 132 D C 2.173 178.516 176.300 0.072 0.000 0.984 132 D CA 1.390 55.428 54.000 0.064 0.000 0.834 132 D CB -0.393 40.439 40.800 0.053 0.000 0.955 132 D HN 0.382 nan 8.370 nan 0.000 0.465 133 G N -0.337 108.545 108.800 0.136 0.000 2.421 133 G HA2 -0.230 3.731 3.960 0.001 0.000 0.217 133 G HA3 -0.230 3.731 3.960 0.001 0.000 0.217 133 G C 1.476 176.397 174.900 0.035 0.000 1.143 133 G CA 0.034 45.243 45.100 0.182 0.000 0.784 133 G HN 0.241 nan 8.290 nan 0.000 0.541 134 F N 1.169 120.866 119.950 -0.422 0.000 2.134 134 F HA 0.012 4.540 4.527 0.001 0.000 0.299 134 F C 2.405 177.966 175.800 -0.399 0.000 1.097 134 F CA 1.222 58.646 58.000 -0.959 0.000 1.264 134 F CB -0.066 38.366 39.000 -0.947 0.000 1.001 134 F HN 0.031 nan 8.300 nan 0.000 0.479 135 L N -0.245 120.968 121.223 -0.016 0.000 2.056 135 L HA -0.235 4.105 4.340 0.001 0.000 0.207 135 L C 2.458 179.265 176.870 -0.106 0.000 1.078 135 L CA 1.407 56.235 54.840 -0.020 0.000 0.749 135 L CB -0.863 41.221 42.059 0.041 0.000 0.901 135 L HN 0.189 nan 8.230 nan 0.000 0.433 136 Q N -0.339 119.416 119.800 -0.076 0.000 2.234 136 Q HA -0.203 4.137 4.340 0.001 0.000 0.206 136 Q C 2.277 178.213 176.000 -0.107 0.000 0.980 136 Q CA 1.618 57.385 55.803 -0.061 0.000 0.869 136 Q CB -0.197 28.536 28.738 -0.009 0.000 0.912 136 Q HN 0.568 nan 8.270 nan 0.000 0.436 137 A N 0.047 122.744 122.820 -0.205 0.000 2.021 137 A HA 0.053 4.374 4.320 0.001 0.000 0.216 137 A C 0.897 178.328 177.584 -0.255 0.000 1.163 137 A CA 0.195 52.105 52.037 -0.212 0.000 0.676 137 A CB 0.345 19.214 19.000 -0.218 0.000 0.818 137 A HN 0.118 nan 8.150 nan 0.000 0.453 138 V N 2.439 122.148 119.914 -0.340 0.000 2.461 138 V HA 0.143 4.264 4.120 0.001 0.000 0.275 138 V C -0.745 175.270 176.094 -0.132 0.000 1.047 138 V CA -1.089 61.057 62.300 -0.256 0.000 0.955 138 V CB 0.940 32.587 31.823 -0.293 0.000 0.988 138 V HN 0.343 nan 8.190 nan 0.000 0.471 139 D N 2.996 123.342 120.400 -0.090 0.000 2.533 139 D HA -0.039 4.601 4.640 0.001 0.000 0.236 139 D C 1.228 177.500 176.300 -0.047 0.000 1.137 139 D CA 0.080 54.046 54.000 -0.056 0.000 0.867 139 D CB 0.696 41.472 40.800 -0.040 0.000 1.170 139 D HN 0.873 nan 8.370 nan 0.000 0.474 140 C N 1.078 120.357 119.300 -0.035 0.000 2.491 140 C HA -0.030 4.431 4.460 0.001 0.000 0.277 140 C C 1.485 176.465 174.990 -0.016 0.000 1.455 140 C CA -0.571 58.433 59.018 -0.023 0.000 1.758 140 C CB -1.043 26.686 27.740 -0.018 0.000 1.745 140 C HN 0.598 nan 8.230 nan 0.000 0.558 141 N N 1.679 120.368 118.700 -0.018 0.000 2.521 141 N HA -0.001 4.739 4.740 0.001 0.000 0.188 141 N C 1.340 176.841 175.510 -0.014 0.000 1.146 141 N CA 0.599 53.641 53.050 -0.014 0.000 0.893 141 N CB -0.191 38.288 38.487 -0.015 0.000 0.975 141 N HN 0.569 nan 8.380 nan 0.000 0.451 142 L N 0.525 121.738 121.223 -0.016 0.000 2.477 142 L HA 0.293 4.634 4.340 0.001 0.000 0.220 142 L C 0.759 177.631 176.870 0.002 0.000 1.106 142 L CA 0.087 54.919 54.840 -0.012 0.000 0.851 142 L CB 0.105 42.153 42.059 -0.018 0.000 0.994 142 L HN 0.024 nan 8.230 nan 0.000 0.462 143 I N 1.093 121.667 120.570 0.006 0.000 2.363 143 I HA -0.014 4.157 4.170 0.001 0.000 0.292 143 I C 0.967 177.093 176.117 0.016 0.000 1.075 143 I CA -0.057 61.257 61.300 0.023 0.000 1.333 143 I CB 1.189 39.204 38.000 0.025 0.000 1.415 143 I HN 0.169 nan 8.210 nan 0.000 0.502 144 L N 6.056 127.290 121.223 0.019 0.000 2.202 144 L HA 0.125 4.466 4.340 0.001 0.000 0.205 144 L C 0.616 177.493 176.870 0.012 0.000 1.083 144 L CA 0.733 55.579 54.840 0.011 0.000 0.790 144 L CB -0.160 41.904 42.059 0.008 0.000 0.942 144 L HN 0.687 nan 8.230 nan 0.000 0.452 145 E N -0.766 119.443 120.200 0.016 0.000 2.409 145 E HA 0.559 4.909 4.350 0.001 0.000 0.280 145 E C -1.284 175.325 176.600 0.015 0.000 1.079 145 E CA -0.766 55.642 56.400 0.012 0.000 0.840 145 E CB 1.991 31.696 29.700 0.008 0.000 1.309 145 E HN -0.096 nan 8.360 nan 0.000 0.447 146 I N 0.564 121.139 120.570 0.009 0.000 2.619 146 I HA 0.644 4.814 4.170 0.001 0.000 0.292 146 I C -1.349 174.766 176.117 -0.004 0.000 1.100 146 I CA -0.698 60.604 61.300 0.004 0.000 1.043 146 I CB 2.214 40.219 38.000 0.009 0.000 1.239 146 I HN 0.749 nan 8.210 nan 0.000 0.420 147 A N 6.462 129.275 122.820 -0.012 0.000 2.332 147 A HA 0.783 5.104 4.320 0.001 0.000 0.300 147 A C -0.787 176.784 177.584 -0.021 0.000 1.153 147 A CA -0.562 51.467 52.037 -0.014 0.000 0.764 147 A CB 1.057 20.049 19.000 -0.012 0.000 1.174 147 A HN 0.736 nan 8.150 nan 0.000 0.467 148 R N 1.746 122.234 120.500 -0.019 0.000 2.621 148 R HA 0.504 4.844 4.340 0.001 0.000 0.292 148 R C 0.672 176.960 176.300 -0.020 0.000 0.969 148 R CA 0.225 56.310 56.100 -0.023 0.000 0.887 148 R CB 1.512 31.800 30.300 -0.020 0.000 1.180 148 R HN 0.704 nan 8.270 nan 0.000 0.450 149 T N 0.421 114.962 114.554 -0.021 0.000 3.081 149 T HA 0.241 4.591 4.350 0.001 0.000 0.255 149 T C 0.942 175.631 174.700 -0.019 0.000 1.113 149 T CA 0.391 62.480 62.100 -0.018 0.000 1.082 149 T CB -0.137 68.722 68.868 -0.016 0.000 0.939 149 T HN 0.962 nan 8.240 nan 0.000 0.506 150 G N 0.974 109.762 108.800 -0.020 0.000 2.856 150 G HA2 -0.105 3.856 3.960 0.001 0.000 0.674 150 G HA3 -0.105 3.856 3.960 0.001 0.000 0.674 150 G C -0.425 174.462 174.900 -0.020 0.000 1.519 150 G CA -0.643 44.443 45.100 -0.023 0.000 0.940 150 G HN 0.677 nan 8.290 nan 0.000 0.564 151 V N 0.627 120.526 119.914 -0.025 0.000 2.872 151 V HA 0.455 4.575 4.120 0.001 0.000 0.307 151 V C 1.200 177.285 176.094 -0.014 0.000 1.072 151 V CA 0.963 63.252 62.300 -0.017 0.000 1.148 151 V CB 1.503 33.309 31.823 -0.028 0.000 0.954 151 V HN 1.600 nan 8.190 nan 0.000 0.490 152 S N 3.102 118.801 115.700 -0.000 0.000 2.640 152 S HA 0.758 5.228 4.470 0.001 0.000 0.320 152 S C -0.245 174.367 174.600 0.019 0.000 1.097 152 S CA 0.012 58.215 58.200 0.004 0.000 1.092 152 S CB 0.793 63.998 63.200 0.007 0.000 0.988 152 S HN 1.187 nan 8.310 nan 0.000 0.470 153 G N 3.486 112.294 108.800 0.013 0.000 2.563 153 G HA2 0.727 4.687 3.960 0.001 0.000 0.302 153 G HA3 0.727 4.687 3.960 0.001 0.000 0.302 153 G C -1.659 173.265 174.900 0.039 0.000 1.301 153 G CA -0.687 44.434 45.100 0.035 0.000 0.965 153 G HN 0.736 nan 8.290 nan 0.000 0.480 154 L N 0.458 121.727 121.223 0.078 0.000 2.393 154 L HA 0.461 4.802 4.340 0.001 0.000 0.260 154 L C 0.354 177.290 176.870 0.111 0.000 1.002 154 L CA -1.001 53.880 54.840 0.069 0.000 0.818 154 L CB 2.411 44.503 42.059 0.054 0.000 1.369 154 L HN 0.517 nan 8.230 nan 0.000 0.412 155 S N 0.759 116.512 115.700 0.088 0.000 2.573 155 S HA 0.249 4.719 4.470 0.001 0.000 0.277 155 S C 0.162 174.812 174.600 0.083 0.000 1.346 155 S CA -0.481 57.781 58.200 0.105 0.000 1.034 155 S CB 0.515 63.757 63.200 0.070 0.000 0.879 155 S HN 0.413 nan 8.310 nan 0.000 0.528 156 R N 0.778 121.324 120.500 0.076 0.000 2.641 156 R HA 0.414 4.755 4.340 0.001 0.000 0.269 156 R C 1.339 177.655 176.300 0.028 0.000 1.074 156 R CA 0.846 56.968 56.100 0.036 0.000 1.133 156 R CB 0.104 30.410 30.300 0.010 0.000 1.029 156 R HN 0.970 nan 8.270 nan 0.000 0.488 157 G N 1.795 110.606 108.800 0.017 0.000 2.566 157 G HA2 -0.327 3.634 3.960 0.001 0.000 0.280 157 G HA3 -0.327 3.634 3.960 0.001 0.000 0.280 157 G C 0.536 175.446 174.900 0.016 0.000 1.225 157 G CA 0.193 45.301 45.100 0.014 0.000 0.966 157 G HN 0.655 nan 8.290 nan 0.000 0.560 158 E N 0.841 121.050 120.200 0.015 0.000 2.358 158 E HA -0.035 4.316 4.350 0.001 0.000 0.195 158 E C 1.738 178.348 176.600 0.017 0.000 1.010 158 E CA 0.245 56.653 56.400 0.014 0.000 0.856 158 E CB 0.014 29.720 29.700 0.011 0.000 0.795 158 E HN 0.482 nan 8.360 nan 0.000 0.504 159 R N 1.636 122.149 120.500 0.021 0.000 2.486 159 R HA 0.028 4.368 4.340 0.001 0.000 0.303 159 R C -0.298 176.017 176.300 0.025 0.000 0.958 159 R CA 0.122 56.237 56.100 0.024 0.000 1.077 159 R CB 0.078 30.397 30.300 0.032 0.000 0.921 159 R HN -0.123 nan 8.270 nan 0.000 0.406 160 V N 2.798 122.724 119.914 0.021 0.000 2.925 160 V HA 0.279 4.400 4.120 0.001 0.000 0.311 160 V C 0.320 176.425 176.094 0.017 0.000 1.104 160 V CA -1.043 61.268 62.300 0.019 0.000 0.954 160 V CB 1.814 33.646 31.823 0.016 0.000 1.022 160 V HN 0.730 nan 8.190 nan 0.000 0.427 161 L N 3.636 124.869 121.223 0.016 0.000 2.044 161 L HA 0.042 4.383 4.340 0.001 0.000 0.205 161 L C 2.662 179.540 176.870 0.012 0.000 1.075 161 L CA 2.516 57.365 54.840 0.014 0.000 0.747 161 L CB -0.545 41.522 42.059 0.014 0.000 0.903 161 L HN 0.979 nan 8.230 nan 0.000 0.435 162 K N -0.713 119.694 120.400 0.011 0.000 2.360 162 K HA -0.060 4.260 4.320 0.001 0.000 0.201 162 K C 0.753 177.358 176.600 0.009 0.000 1.046 162 K CA 1.401 57.694 56.287 0.009 0.000 0.940 162 K CB -1.068 31.437 32.500 0.008 0.000 0.748 162 K HN 0.288 nan 8.250 nan 0.000 0.465 163 L N 0.000 121.229 121.223 0.010 0.000 2.949 163 L HA 0.000 4.341 4.340 0.001 0.000 0.249 163 L CA 0.000 54.845 54.840 0.009 0.000 0.813 163 L CB 0.000 42.065 42.059 0.009 0.000 0.961 163 L HN 0.000 nan 8.230 nan 0.000 0.502