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 3l3s_1_A DATA FIRST_RESID 9 DATA SEQUENCE LLGEVLSEGV LTLTLGRAPA HPLSRAXIAA LHDALRRAXG DDHVHVLVIH DATA SEQUENCE GPGRIFCAGH DLKEIGRXXX XXDEGRAFVT DLFEACSALX LDLAHCPKPT DATA SEQUENCE IALVEGIATA AGLQLXAACD LAYASPAARF CLPGVQNGGF XTTPAVAVSR DATA SEQUENCE VIGRRAVTEX ALTGATYDAD WALAAGLINR ILPEAALATH VADLAGALAA DATA SEQUENCE RNQAPLRRGL ETLNRHLELP LEQAYALATP VXVEHF 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.866 176.870 -0.006 0.000 1.165 9 L CA 0.000 54.841 54.840 0.002 0.000 0.813 9 L CB 0.000 42.060 42.059 0.001 0.000 0.961 10 L N 1.345 122.562 121.223 -0.010 0.000 2.680 10 L HA 0.783 5.123 4.340 0.001 0.000 0.260 10 L C 0.081 176.943 176.870 -0.014 0.000 0.975 10 L CA 0.287 55.114 54.840 -0.020 0.000 0.920 10 L CB 0.984 43.034 42.059 -0.015 0.000 1.234 10 L HN 1.503 nan 8.230 nan 0.000 0.429 11 G N 3.374 112.162 108.800 -0.020 0.000 2.364 11 G HA2 0.506 4.466 3.960 0.001 0.000 0.267 11 G HA3 0.506 4.466 3.960 0.001 0.000 0.267 11 G C -0.704 174.194 174.900 -0.004 0.000 1.233 11 G CA -0.193 44.901 45.100 -0.010 0.000 0.885 11 G HN 0.707 nan 8.290 nan 0.000 0.490 12 E N 1.207 121.408 120.200 0.002 0.000 2.216 12 E HA 0.466 4.817 4.350 0.001 0.000 0.260 12 E C -1.305 175.299 176.600 0.007 0.000 0.880 12 E CA -0.994 55.410 56.400 0.008 0.000 0.765 12 E CB 2.229 31.934 29.700 0.010 0.000 1.174 12 E HN 0.336 nan 8.360 nan 0.000 0.417 13 V N 4.389 124.310 119.914 0.011 0.000 2.555 13 V HA 0.581 4.702 4.120 0.001 0.000 0.302 13 V C -1.440 174.657 176.094 0.004 0.000 1.038 13 V CA -0.843 61.461 62.300 0.006 0.000 0.887 13 V CB 1.591 33.421 31.823 0.010 0.000 0.991 13 V HN 0.713 nan 8.190 nan 0.000 0.434 14 L N 5.817 127.036 121.223 -0.007 0.000 2.346 14 L HA 0.774 5.115 4.340 0.001 0.000 0.276 14 L C 0.271 177.127 176.870 -0.022 0.000 1.006 14 L CA 0.850 55.681 54.840 -0.015 0.000 0.817 14 L CB 2.124 44.168 42.059 -0.026 0.000 1.272 14 L HN 0.843 nan 8.230 nan 0.000 0.421 15 S N 1.898 117.585 115.700 -0.021 0.000 4.150 15 S HA 0.339 4.810 4.470 0.001 0.000 0.193 15 S C -0.272 174.311 174.600 -0.028 0.000 1.010 15 S CA -0.316 57.872 58.200 -0.020 0.000 1.650 15 S CB 0.188 63.383 63.200 -0.009 0.000 0.823 15 S HN 0.680 nan 8.310 nan 0.000 0.794 16 E N 1.230 121.420 120.200 -0.016 0.000 2.368 16 E HA 0.461 4.812 4.350 0.001 0.000 0.283 16 E C 0.399 176.989 176.600 -0.018 0.000 1.476 16 E CA 0.199 56.594 56.400 -0.010 0.000 1.786 16 E CB -0.103 29.605 29.700 0.013 0.000 1.518 16 E HN 0.815 nan 8.360 nan 0.000 0.456 17 G N -0.284 108.459 108.800 -0.094 0.000 2.176 17 G HA2 -0.252 3.709 3.960 0.001 0.000 0.232 17 G HA3 -0.252 3.709 3.960 0.001 0.000 0.232 17 G C 0.165 175.046 174.900 -0.031 0.000 0.986 17 G CA -0.121 44.865 45.100 -0.190 0.000 0.643 17 G HN 0.259 nan 8.290 nan 0.000 0.522 18 V N 1.937 121.846 119.914 -0.007 0.000 2.311 18 V HA 0.558 4.678 4.120 0.001 0.000 0.275 18 V C 0.564 176.665 176.094 0.013 0.000 1.022 18 V CA -0.595 61.716 62.300 0.017 0.000 0.830 18 V CB 1.641 33.475 31.823 0.018 0.000 1.012 18 V HN 0.335 nan 8.190 nan 0.000 0.452 19 L N 5.790 127.027 121.223 0.023 0.000 2.257 19 L HA 0.514 4.855 4.340 0.001 0.000 0.290 19 L C 0.516 177.408 176.870 0.037 0.000 1.044 19 L CA -0.117 54.737 54.840 0.024 0.000 0.810 19 L CB 1.686 43.761 42.059 0.026 0.000 1.193 19 L HN 0.816 nan 8.230 nan 0.000 0.425 20 T N 3.736 118.313 114.554 0.037 0.000 2.743 20 T HA 0.459 4.809 4.350 0.001 0.000 0.292 20 T C -0.294 174.436 174.700 0.051 0.000 0.972 20 T CA -0.669 61.464 62.100 0.055 0.000 0.967 20 T CB 0.497 69.403 68.868 0.064 0.000 0.926 20 T HN 0.417 nan 8.240 nan 0.000 0.459 21 L N 4.452 125.707 121.223 0.053 0.000 2.261 21 L HA 0.353 4.694 4.340 0.001 0.000 0.289 21 L C 0.423 177.297 176.870 0.007 0.000 1.059 21 L CA -0.666 54.189 54.840 0.025 0.000 0.816 21 L CB 0.726 42.797 42.059 0.020 0.000 1.191 21 L HN 0.706 nan 8.230 nan 0.000 0.431 22 T N 4.206 118.746 114.554 -0.024 0.000 2.733 22 T HA 0.365 4.715 4.350 0.001 0.000 0.294 22 T C 0.044 174.649 174.700 -0.159 0.000 0.956 22 T CA -0.539 61.503 62.100 -0.096 0.000 0.987 22 T CB 1.077 69.907 68.868 -0.064 0.000 0.920 22 T HN 0.133 nan 8.240 nan 0.000 0.470 23 L N 3.868 124.907 121.223 -0.306 0.000 2.410 23 L HA 0.435 4.775 4.340 0.001 0.000 0.273 23 L C 1.181 177.927 176.870 -0.208 0.000 1.144 23 L CA 0.614 55.256 54.840 -0.330 0.000 0.863 23 L CB 0.271 41.983 42.059 -0.578 0.000 1.140 23 L HN 0.820 nan 8.230 nan 0.000 0.463 24 G N 2.493 111.274 108.800 -0.032 0.000 2.531 24 G HA2 0.274 4.234 3.960 0.001 0.000 0.253 24 G HA3 0.274 4.234 3.960 0.001 0.000 0.253 24 G C -0.107 174.893 174.900 0.166 0.000 1.439 24 G CA -0.701 44.436 45.100 0.062 0.000 1.056 24 G HN 0.582 nan 8.290 nan 0.000 0.555 25 R N -1.466 119.073 120.500 0.065 0.000 3.333 25 R HA -0.138 4.203 4.340 0.001 0.000 0.256 25 R C 0.675 176.930 176.300 -0.075 0.000 1.010 25 R CA 0.544 56.651 56.100 0.011 0.000 0.680 25 R CB -2.430 27.878 30.300 0.013 0.000 1.102 25 R HN 1.043 nan 8.270 nan 0.000 0.440 26 A N 1.546 124.305 122.820 -0.101 0.000 2.520 26 A HA 0.267 4.587 4.320 0.001 0.000 0.235 26 A C 0.261 177.716 177.584 -0.215 0.000 1.065 26 A CA -0.349 51.526 52.037 -0.269 0.000 0.764 26 A CB 0.179 19.113 19.000 -0.111 0.000 1.002 26 A HN 0.277 nan 8.150 nan 0.000 0.502 27 P HA 0.106 nan 4.420 nan 0.000 0.228 27 P C 1.082 178.073 177.300 -0.514 0.000 1.166 27 P CA 1.131 64.014 63.100 -0.361 0.000 0.812 27 P CB 0.253 31.846 31.700 -0.178 0.000 0.857 28 A N -0.071 122.547 122.820 -0.336 0.000 2.119 28 A HA -0.093 4.228 4.320 0.001 0.000 0.217 28 A C 0.564 178.048 177.584 -0.168 0.000 1.153 28 A CA 0.386 52.296 52.037 -0.213 0.000 0.692 28 A CB -1.340 17.601 19.000 -0.098 0.000 0.799 28 A HN 0.291 nan 8.150 nan 0.000 0.458 29 H N -2.131 116.891 119.070 -0.079 0.000 2.604 29 H HA -0.098 4.458 4.556 0.001 0.000 0.321 29 H C -2.382 172.892 175.328 -0.091 0.000 1.132 29 H CA 0.819 56.801 56.048 -0.109 0.000 1.129 29 H CB -2.380 27.270 29.762 -0.185 0.000 1.526 29 H HN 0.380 nan 8.280 nan 0.000 0.415 30 P HA 0.014 nan 4.420 nan 0.000 0.264 30 P C 0.767 178.077 177.300 0.016 0.000 1.193 30 P CA -0.081 63.030 63.100 0.018 0.000 0.763 30 P CB 0.637 32.351 31.700 0.023 0.000 0.810 31 L N 2.760 123.980 121.223 -0.004 0.000 2.384 31 L HA 0.078 4.418 4.340 0.001 0.000 0.258 31 L C 1.069 177.976 176.870 0.063 0.000 1.266 31 L CA -0.133 54.696 54.840 -0.019 0.000 1.162 31 L CB -0.855 41.122 42.059 -0.136 0.000 1.375 31 L HN 0.461 nan 8.230 nan 0.000 0.420 32 S N 0.070 115.810 115.700 0.066 0.000 2.634 32 S HA 0.185 4.655 4.470 0.001 0.000 0.261 32 S C 1.169 175.818 174.600 0.082 0.000 1.271 32 S CA -0.722 57.535 58.200 0.095 0.000 0.985 32 S CB 1.434 64.680 63.200 0.076 0.000 0.968 32 S HN 0.498 nan 8.310 nan 0.000 0.568 33 R N 0.997 121.556 120.500 0.098 0.000 2.105 33 R HA 0.095 4.436 4.340 0.001 0.000 0.239 33 R C 1.113 177.446 176.300 0.056 0.000 1.135 33 R CA 1.410 57.544 56.100 0.057 0.000 0.967 33 R CB -1.519 28.837 30.300 0.094 0.000 0.861 33 R HN 0.850 nan 8.270 nan 0.000 0.442 37 A N 1.381 124.242 122.820 0.069 0.000 1.930 37 A HA 0.108 4.429 4.320 0.001 0.000 0.217 37 A C 2.338 179.964 177.584 0.071 0.000 1.175 37 A CA 2.410 54.493 52.037 0.077 0.000 0.627 37 A CB -0.470 18.559 19.000 0.048 0.000 0.815 37 A HN 0.429 nan 8.150 nan 0.000 0.443 38 A N -0.430 122.420 122.820 0.051 0.000 1.897 38 A HA 0.050 4.371 4.320 0.001 0.000 0.215 38 A C 2.148 179.761 177.584 0.048 0.000 1.181 38 A CA 1.332 53.392 52.037 0.038 0.000 0.620 38 A CB -0.529 18.485 19.000 0.022 0.000 0.821 38 A HN 0.442 nan 8.150 nan 0.000 0.443 39 L N -1.560 119.693 121.223 0.050 0.000 2.093 39 L HA -0.158 4.182 4.340 0.001 0.000 0.208 39 L C 2.686 179.618 176.870 0.104 0.000 1.085 39 L CA 1.336 56.205 54.840 0.048 0.000 0.755 39 L CB -0.431 41.635 42.059 0.013 0.000 0.904 39 L HN 0.501 nan 8.230 nan 0.000 0.435 40 H N -0.431 118.645 119.070 0.009 0.000 2.395 40 H HA -0.141 4.415 4.556 0.001 0.000 0.299 40 H C 1.724 177.061 175.328 0.014 0.000 1.070 40 H CA 1.540 57.596 56.048 0.013 0.000 1.356 40 H CB 0.088 29.857 29.762 0.013 0.000 1.401 40 H HN 0.272 nan 8.280 nan 0.000 0.524 41 D N -0.364 120.100 120.400 0.107 0.000 2.144 41 D HA -0.041 4.600 4.640 0.001 0.000 0.200 41 D C 2.150 178.475 176.300 0.041 0.000 0.978 41 D CA 1.243 55.259 54.000 0.027 0.000 0.833 41 D CB -0.085 40.725 40.800 0.017 0.000 0.961 41 D HN 0.400 nan 8.370 nan 0.000 0.470 42 A N -0.059 122.796 122.820 0.057 0.000 1.968 42 A HA -0.037 4.284 4.320 0.001 0.000 0.217 42 A C 2.222 179.842 177.584 0.060 0.000 1.169 42 A CA 0.585 52.650 52.037 0.048 0.000 0.638 42 A CB -0.613 18.411 19.000 0.039 0.000 0.812 42 A HN 0.352 nan 8.150 nan 0.000 0.446 43 L N -1.443 119.835 121.223 0.091 0.000 2.109 43 L HA -0.112 4.229 4.340 0.001 0.000 0.207 43 L C 2.761 179.688 176.870 0.094 0.000 1.086 43 L CA 1.388 56.289 54.840 0.102 0.000 0.760 43 L CB -0.238 41.908 42.059 0.146 0.000 0.910 43 L HN 0.371 nan 8.230 nan 0.000 0.437 44 R N 0.036 120.589 120.500 0.088 0.000 2.073 44 R HA -0.157 4.183 4.340 0.001 0.000 0.234 44 R C 2.361 178.682 176.300 0.034 0.000 1.134 44 R CA 1.611 57.737 56.100 0.044 0.000 0.952 44 R CB -0.154 30.137 30.300 -0.016 0.000 0.850 44 R HN 0.204 nan 8.270 nan 0.000 0.433 45 R N -0.042 120.476 120.500 0.031 0.000 2.096 45 R HA 0.033 4.373 4.340 0.001 0.000 0.235 45 R C 0.979 177.301 176.300 0.038 0.000 1.127 45 R CA 0.875 56.993 56.100 0.029 0.000 0.968 45 R CB -0.338 29.976 30.300 0.024 0.000 0.861 45 R HN 0.210 nan 8.270 nan 0.000 0.440 49 D N 0.498 120.920 120.400 0.037 0.000 2.471 49 D HA 0.391 5.032 4.640 0.001 0.000 0.245 49 D C 0.532 176.846 176.300 0.022 0.000 1.116 49 D CA -0.493 53.532 54.000 0.042 0.000 0.853 49 D CB 1.687 42.526 40.800 0.064 0.000 1.123 49 D HN -0.058 nan 8.370 nan 0.000 0.540 50 D N 1.015 121.390 120.400 -0.042 0.000 2.221 50 D HA -0.152 4.488 4.640 0.001 0.000 0.204 50 D C 1.350 177.572 176.300 -0.131 0.000 0.982 50 D CA 1.083 55.032 54.000 -0.084 0.000 0.857 50 D CB 0.203 40.893 40.800 -0.184 0.000 0.934 50 D HN 0.521 nan 8.370 nan 0.000 0.475 51 H N -0.677 118.365 119.070 -0.047 0.000 2.529 51 H HA 0.097 4.653 4.556 0.001 0.000 0.277 51 H C 0.193 175.330 175.328 -0.318 0.000 0.999 51 H CA 0.341 56.278 56.048 -0.185 0.000 1.256 51 H CB 0.142 29.840 29.762 -0.107 0.000 1.402 51 H HN 0.028 nan 8.280 nan 0.000 0.566 52 V N 1.778 121.658 119.914 -0.058 0.000 2.364 52 V HA 0.067 4.187 4.120 0.001 0.000 0.272 52 V C 0.547 176.672 176.094 0.052 0.000 1.036 52 V CA -0.044 62.234 62.300 -0.037 0.000 0.880 52 V CB 1.166 33.007 31.823 0.029 0.000 0.991 52 V HN 0.423 nan 8.190 nan 0.000 0.460 53 H N 2.468 121.558 119.070 0.034 0.000 2.481 53 H HA 0.369 4.925 4.556 0.001 0.000 0.291 53 H C 0.005 175.346 175.328 0.022 0.000 1.009 53 H CA 0.065 56.125 56.048 0.020 0.000 1.282 53 H CB 1.263 31.034 29.762 0.014 0.000 1.457 53 H HN 0.442 nan 8.280 nan 0.000 0.525 54 V N 1.912 121.915 119.914 0.149 0.000 2.823 54 V HA 0.276 4.396 4.120 0.001 0.000 0.312 54 V C -0.760 175.377 176.094 0.072 0.000 1.072 54 V CA -0.769 61.587 62.300 0.094 0.000 0.937 54 V CB 3.002 34.873 31.823 0.081 0.000 1.013 54 V HN 0.144 nan 8.190 nan 0.000 0.430 55 L N 3.520 124.784 121.223 0.068 0.000 2.322 55 L HA 0.683 5.023 4.340 0.001 0.000 0.281 55 L C -0.981 175.932 176.870 0.072 0.000 1.014 55 L CA -0.735 54.143 54.840 0.064 0.000 0.815 55 L CB 2.095 44.191 42.059 0.063 0.000 1.247 55 L HN 0.389 nan 8.230 nan 0.000 0.421 56 V N 5.176 125.134 119.914 0.074 0.000 2.407 56 V HA 0.414 4.534 4.120 0.001 0.000 0.291 56 V C 0.066 176.227 176.094 0.111 0.000 1.018 56 V CA -0.372 61.982 62.300 0.090 0.000 0.842 56 V CB 1.852 33.718 31.823 0.071 0.000 0.996 56 V HN 0.506 nan 8.190 nan 0.000 0.426 57 I N 5.054 125.711 120.570 0.145 0.000 2.331 57 I HA 0.450 4.621 4.170 0.001 0.000 0.292 57 I C -0.113 176.175 176.117 0.286 0.000 0.998 57 I CA -0.258 61.144 61.300 0.169 0.000 1.267 57 I CB 0.829 38.936 38.000 0.177 0.000 1.386 57 I HN 0.659 nan 8.210 nan 0.000 0.476 58 H N 4.272 123.376 119.070 0.056 0.000 2.759 58 H HA 0.507 5.064 4.556 0.001 0.000 0.354 58 H C -0.648 174.551 175.328 -0.215 0.000 1.074 58 H CA -0.781 55.301 56.048 0.058 0.000 1.226 58 H CB 2.145 31.934 29.762 0.045 0.000 1.648 58 H HN 0.744 nan 8.280 nan 0.000 0.529 59 G N 6.039 114.660 108.800 -0.298 0.000 3.302 59 G HA2 0.231 4.192 3.960 0.001 0.000 0.338 59 G HA3 0.231 4.192 3.960 0.001 0.000 0.338 59 G C -3.009 171.644 174.900 -0.411 0.000 1.405 59 G CA -1.277 43.344 45.100 -0.799 0.000 1.090 59 G HN 0.376 nan 8.290 nan 0.000 0.482 60 P HA 0.408 nan 4.420 nan 0.000 0.269 60 P C 0.866 178.240 177.300 0.123 0.000 1.209 60 P CA 0.988 63.943 63.100 -0.241 0.000 0.776 60 P CB 1.794 33.283 31.700 -0.352 0.000 0.876 61 G N 2.681 111.547 108.800 0.111 0.000 2.472 61 G HA2 -0.209 3.752 3.960 0.001 0.000 0.205 61 G HA3 -0.209 3.752 3.960 0.001 0.000 0.205 61 G C 0.607 175.561 174.900 0.089 0.000 1.270 61 G CA -0.273 44.882 45.100 0.091 0.000 0.974 61 G HN 0.412 nan 8.290 nan 0.000 0.542 62 R N -0.345 120.184 120.500 0.047 0.000 2.189 62 R HA 0.344 4.684 4.340 0.001 0.000 0.218 62 R C 1.149 177.473 176.300 0.039 0.000 1.074 62 R CA 1.128 57.246 56.100 0.031 0.000 0.991 62 R CB -0.109 30.193 30.300 0.004 0.000 0.883 62 R HN 0.519 nan 8.270 nan 0.000 0.457 63 I N -0.423 120.179 120.570 0.055 0.000 2.465 63 I HA 0.133 4.304 4.170 0.001 0.000 0.291 63 I C 0.150 176.390 176.117 0.206 0.000 1.014 63 I CA -0.733 60.616 61.300 0.082 0.000 1.093 63 I CB 1.816 39.822 38.000 0.009 0.000 1.267 63 I HN -0.077 nan 8.210 nan 0.000 0.431 64 F N 5.409 125.398 119.950 0.066 0.000 2.118 64 F HA 0.143 4.670 4.527 0.001 0.000 0.293 64 F C 0.686 176.562 175.800 0.127 0.000 1.102 64 F CA 0.458 58.507 58.000 0.081 0.000 1.247 64 F CB 0.375 39.386 39.000 0.019 0.000 1.017 64 F HN 0.488 nan 8.300 nan 0.000 0.475 65 C N -0.152 119.205 119.300 0.094 0.000 3.146 65 C HA 0.594 5.054 4.460 0.001 0.000 0.405 65 C C 0.948 175.981 174.990 0.072 0.000 1.012 65 C CA -0.486 58.535 59.018 0.004 0.000 1.217 65 C CB 0.364 28.017 27.740 -0.145 0.000 1.599 65 C HN 0.617 nan 8.230 nan 0.000 0.567 66 A N 2.782 125.624 122.820 0.036 0.000 2.067 66 A HA 0.535 4.856 4.320 0.001 0.000 0.217 66 A C 1.375 178.982 177.584 0.038 0.000 1.156 66 A CA 1.420 53.478 52.037 0.035 0.000 0.683 66 A CB -0.875 18.136 19.000 0.018 0.000 0.808 66 A HN 2.804 nan 8.150 nan 0.000 0.455 67 G N 0.097 108.901 108.800 0.007 0.000 3.414 67 G HA2 0.055 4.016 3.960 0.001 0.000 0.504 67 G HA3 0.055 4.016 3.960 0.001 0.000 0.504 67 G C -0.280 174.627 174.900 0.011 0.000 0.936 67 G CA -0.076 44.993 45.100 -0.052 0.000 0.748 67 G HN 1.368 nan 8.290 nan 0.000 0.408 68 H N -0.208 118.910 119.070 0.081 0.000 3.851 68 H HA -0.111 4.445 4.556 0.001 0.000 0.284 68 H C 0.322 175.689 175.328 0.065 0.000 0.720 68 H CA 1.188 57.285 56.048 0.080 0.000 0.826 68 H CB -0.117 29.729 29.762 0.139 0.000 1.345 68 H HN 0.921 nan 8.280 nan 0.000 0.314 69 D N 3.624 124.132 120.400 0.180 0.000 2.371 69 D HA 0.107 4.747 4.640 0.001 0.000 0.256 69 D C 0.636 177.006 176.300 0.118 0.000 1.193 69 D CA -0.345 53.725 54.000 0.116 0.000 0.881 69 D CB 0.497 41.353 40.800 0.094 0.000 1.143 69 D HN 0.390 nan 8.370 nan 0.000 0.473 70 L N 4.960 126.235 121.223 0.087 0.000 2.416 70 L HA 0.100 4.441 4.340 0.001 0.000 0.243 70 L C 1.238 178.133 176.870 0.041 0.000 1.373 70 L CA 0.036 54.920 54.840 0.073 0.000 1.227 70 L CB -0.530 41.565 42.059 0.061 0.000 1.428 70 L HN 0.397 nan 8.230 nan 0.000 0.425 71 K N -1.052 119.373 120.400 0.042 0.000 2.646 71 K HA 0.171 4.492 4.320 0.001 0.000 0.206 71 K C -0.069 176.496 176.600 -0.060 0.000 1.069 71 K CA -0.428 55.849 56.287 -0.018 0.000 1.067 71 K CB 0.525 33.012 32.500 -0.022 0.000 0.807 71 K HN 0.108 nan 8.250 nan 0.000 0.482 72 E N 2.176 122.388 120.200 0.019 0.000 2.773 72 E HA 0.004 4.354 4.350 0.001 0.000 0.302 72 E C 0.857 177.442 176.600 -0.025 0.000 1.574 72 E CA 0.140 56.567 56.400 0.045 0.000 1.775 72 E CB -0.291 29.474 29.700 0.109 0.000 1.413 72 E HN 0.662 nan 8.360 nan 0.000 0.471 73 I N -3.073 117.428 120.570 -0.115 0.000 3.875 73 I HA 0.231 4.401 4.170 0.001 0.000 0.329 73 I C 1.003 177.033 176.117 -0.146 0.000 1.295 73 I CA -0.574 60.662 61.300 -0.106 0.000 1.129 73 I CB -0.004 37.931 38.000 -0.109 0.000 1.008 73 I HN -0.086 nan 8.210 nan 0.000 0.413 74 G N 2.278 110.950 108.800 -0.214 0.000 2.351 74 G HA2 -0.046 3.915 3.960 0.001 0.000 0.231 74 G HA3 -0.046 3.915 3.960 0.001 0.000 0.231 74 G C 0.387 175.236 174.900 -0.086 0.000 1.163 74 G CA -0.147 44.823 45.100 -0.216 0.000 0.861 74 G HN 0.552 nan 8.290 nan 0.000 0.500 82 E N 1.284 121.504 120.200 0.033 0.000 3.460 82 E HA 0.243 4.594 4.350 0.001 0.000 0.298 82 E C 1.478 178.106 176.600 0.046 0.000 1.314 82 E CA 0.681 57.099 56.400 0.031 0.000 1.393 82 E CB -0.381 29.335 29.700 0.025 0.000 1.127 82 E HN 0.745 nan 8.360 nan 0.000 0.461 83 G N 1.088 109.925 108.800 0.062 0.000 2.284 83 G HA2 -0.398 3.562 3.960 0.001 0.000 0.216 83 G HA3 -0.398 3.562 3.960 0.001 0.000 0.216 83 G C 1.070 176.052 174.900 0.137 0.000 1.009 83 G CA 0.184 45.348 45.100 0.107 0.000 0.625 83 G HN 0.451 nan 8.290 nan 0.000 0.501 84 R N 1.088 121.643 120.500 0.091 0.000 2.143 84 R HA -0.083 4.257 4.340 0.001 0.000 0.239 84 R C 2.985 179.324 176.300 0.065 0.000 1.126 84 R CA 3.276 59.421 56.100 0.075 0.000 0.927 84 R CB -0.643 29.691 30.300 0.055 0.000 0.860 84 R HN 0.909 nan 8.270 nan 0.000 0.433 85 A N -0.043 122.818 122.820 0.070 0.000 1.908 85 A HA -0.209 4.111 4.320 0.001 0.000 0.218 85 A C 2.063 179.675 177.584 0.047 0.000 1.181 85 A CA 1.573 53.643 52.037 0.055 0.000 0.627 85 A CB -0.835 18.201 19.000 0.061 0.000 0.818 85 A HN 0.593 nan 8.150 nan 0.000 0.445 86 F N 0.519 120.447 119.950 -0.036 0.000 2.113 86 F HA -0.108 4.419 4.527 0.001 0.000 0.297 86 F C 2.234 177.963 175.800 -0.119 0.000 1.103 86 F CA 1.869 59.829 58.000 -0.066 0.000 1.248 86 F CB -0.436 38.525 39.000 -0.065 0.000 0.999 86 F HN 0.010 nan 8.300 nan 0.000 0.475 87 V N 0.113 119.916 119.914 -0.186 0.000 2.407 87 V HA -0.314 3.807 4.120 0.001 0.000 0.248 87 V C 2.288 178.225 176.094 -0.261 0.000 1.055 87 V CA 2.399 64.510 62.300 -0.315 0.000 1.049 87 V CB -1.062 30.764 31.823 0.005 0.000 0.662 87 V HN 0.472 nan 8.190 nan 0.000 0.455 88 T N -0.384 114.111 114.554 -0.098 0.000 2.737 88 T HA -0.213 4.138 4.350 0.001 0.000 0.265 88 T C 1.835 176.479 174.700 -0.094 0.000 1.038 88 T CA 1.613 63.701 62.100 -0.020 0.000 1.144 88 T CB -0.433 68.439 68.868 0.007 0.000 0.866 88 T HN 0.729 nan 8.240 nan 0.000 0.434 89 D N 1.103 121.397 120.400 -0.176 0.000 2.123 89 D HA -0.144 4.497 4.640 0.001 0.000 0.196 89 D C 2.279 178.417 176.300 -0.269 0.000 0.992 89 D CA 1.108 54.996 54.000 -0.187 0.000 0.833 89 D CB -0.183 40.511 40.800 -0.177 0.000 0.954 89 D HN 0.265 nan 8.370 nan 0.000 0.455 90 L N -0.023 120.880 121.223 -0.533 0.000 1.994 90 L HA -0.125 4.216 4.340 0.001 0.000 0.208 90 L C 2.280 178.917 176.870 -0.389 0.000 1.071 90 L CA 1.644 56.111 54.840 -0.621 0.000 0.745 90 L CB -0.970 40.428 42.059 -1.101 0.000 0.892 90 L HN -0.063 nan 8.230 nan 0.000 0.431 91 F N 0.200 120.038 119.950 -0.187 0.000 2.325 91 F HA -0.058 4.469 4.527 0.001 0.000 0.299 91 F C 2.467 178.240 175.800 -0.046 0.000 1.090 91 F CA 1.063 59.001 58.000 -0.103 0.000 1.392 91 F CB -0.715 38.217 39.000 -0.113 0.000 1.053 91 F HN 0.241 nan 8.300 nan 0.000 0.521 92 E N -0.099 120.160 120.200 0.098 0.000 2.072 92 E HA -0.094 4.257 4.350 0.001 0.000 0.190 92 E C 2.409 179.043 176.600 0.055 0.000 0.982 92 E CA 0.897 57.336 56.400 0.066 0.000 0.803 92 E CB -0.248 29.473 29.700 0.034 0.000 0.755 92 E HN 0.302 nan 8.360 nan 0.000 0.453 93 A N 0.633 123.472 122.820 0.031 0.000 1.969 93 A HA -0.171 4.149 4.320 0.001 0.000 0.218 93 A C 2.315 179.930 177.584 0.051 0.000 1.169 93 A CA 1.018 53.085 52.037 0.050 0.000 0.635 93 A CB -0.860 18.152 19.000 0.019 0.000 0.810 93 A HN 0.444 nan 8.150 nan 0.000 0.445 94 C N -0.854 118.494 119.300 0.079 0.000 2.453 94 C HA -0.024 4.437 4.460 0.001 0.000 0.277 94 C C 3.060 178.083 174.990 0.055 0.000 1.262 94 C CA 1.616 60.701 59.018 0.111 0.000 1.718 94 C CB -1.105 26.819 27.740 0.307 0.000 2.031 94 C HN 0.535 nan 8.230 nan 0.000 0.480 95 S N 0.582 116.327 115.700 0.074 0.000 2.423 95 S HA -0.027 4.443 4.470 0.001 0.000 0.231 95 S C 2.043 176.633 174.600 -0.017 0.000 1.014 95 S CA 1.178 59.395 58.200 0.028 0.000 0.965 95 S CB -0.364 62.861 63.200 0.041 0.000 0.785 95 S HN 0.807 nan 8.310 nan 0.000 0.495 96 A N 1.032 123.847 122.820 -0.007 0.000 1.929 96 A HA 0.151 4.472 4.320 0.001 0.000 0.216 96 A C 1.160 178.628 177.584 -0.194 0.000 1.176 96 A CA 0.548 52.583 52.037 -0.003 0.000 0.628 96 A CB -0.479 18.588 19.000 0.112 0.000 0.816 96 A HN 0.434 nan 8.150 nan 0.000 0.444 100 D N 0.785 121.130 120.400 -0.092 0.000 2.269 100 D HA -0.057 4.584 4.640 0.001 0.000 0.208 100 D C 1.851 178.154 176.300 0.006 0.000 0.963 100 D CA 0.942 54.944 54.000 0.003 0.000 0.864 100 D CB 0.371 41.212 40.800 0.068 0.000 0.936 100 D HN 0.229 nan 8.370 nan 0.000 0.505 101 L N 0.300 121.495 121.223 -0.047 0.000 2.095 101 L HA 0.118 4.459 4.340 0.001 0.000 0.204 101 L C 2.000 178.871 176.870 0.002 0.000 1.080 101 L CA 1.391 56.222 54.840 -0.015 0.000 0.759 101 L CB -0.680 41.361 42.059 -0.031 0.000 0.914 101 L HN -0.039 nan 8.230 nan 0.000 0.439 102 A N -1.642 121.155 122.820 -0.038 0.000 1.930 102 A HA -0.181 4.139 4.320 0.001 0.000 0.217 102 A C 1.804 179.454 177.584 0.110 0.000 1.175 102 A CA 1.436 53.465 52.037 -0.015 0.000 0.627 102 A CB -0.952 17.987 19.000 -0.101 0.000 0.815 102 A HN 0.701 nan 8.150 nan 0.000 0.443 103 H N -2.104 116.965 119.070 -0.003 0.000 2.567 103 H HA 0.163 4.719 4.556 0.001 0.000 0.294 103 H C -0.073 175.260 175.328 0.010 0.000 1.050 103 H CA -0.751 55.297 56.048 -0.000 0.000 1.168 103 H CB 0.038 29.802 29.762 0.004 0.000 1.422 103 H HN 0.422 nan 8.280 nan 0.000 0.562 104 C N 2.319 121.692 119.300 0.122 0.000 2.566 104 C HA 0.090 4.551 4.460 0.001 0.000 0.393 104 C C -0.787 174.239 174.990 0.060 0.000 1.309 104 C CA -1.652 57.415 59.018 0.082 0.000 1.801 104 C CB 0.493 28.273 27.740 0.066 0.000 2.493 104 C HN 0.387 nan 8.230 nan 0.000 0.575 105 P HA -0.058 nan 4.420 nan 0.000 0.222 105 P C -0.261 177.058 177.300 0.032 0.000 1.147 105 P CA 1.285 64.404 63.100 0.032 0.000 0.790 105 P CB 0.085 31.803 31.700 0.030 0.000 0.780 106 K N 0.046 120.472 120.400 0.043 0.000 2.174 106 K HA 0.297 4.617 4.320 0.001 0.000 0.275 106 K C -2.470 174.158 176.600 0.046 0.000 1.015 106 K CA -2.283 54.033 56.287 0.048 0.000 0.933 106 K CB 0.113 32.652 32.500 0.065 0.000 1.025 106 K HN -0.120 nan 8.250 nan 0.000 0.463 107 P HA -0.021 nan 4.420 nan 0.000 0.267 107 P C -0.935 176.397 177.300 0.053 0.000 1.205 107 P CA -0.065 63.060 63.100 0.042 0.000 0.765 107 P CB 0.593 32.317 31.700 0.040 0.000 0.828 108 T N 1.531 116.115 114.554 0.049 0.000 2.807 108 T HA 0.750 5.100 4.350 0.001 0.000 0.279 108 T C -0.271 174.464 174.700 0.059 0.000 0.993 108 T CA -0.731 61.403 62.100 0.057 0.000 0.970 108 T CB 0.551 69.449 68.868 0.051 0.000 0.950 108 T HN 0.114 nan 8.240 nan 0.000 0.441 109 I N 1.945 122.564 120.570 0.082 0.000 2.509 109 I HA 0.654 4.825 4.170 0.001 0.000 0.293 109 I C -0.002 176.183 176.117 0.113 0.000 1.020 109 I CA -1.469 59.890 61.300 0.099 0.000 1.088 109 I CB 2.084 40.184 38.000 0.165 0.000 1.267 109 I HN 0.881 nan 8.210 nan 0.000 0.430 110 A N 6.864 129.731 122.820 0.078 0.000 2.288 110 A HA 0.671 4.992 4.320 0.001 0.000 0.320 110 A C -0.899 176.742 177.584 0.095 0.000 1.217 110 A CA -0.444 51.653 52.037 0.101 0.000 0.840 110 A CB 0.916 19.911 19.000 -0.009 0.000 1.179 110 A HN 0.764 nan 8.150 nan 0.000 0.504 111 L N 4.411 125.743 121.223 0.183 0.000 2.277 111 L HA 0.549 4.889 4.340 0.001 0.000 0.284 111 L C -1.228 175.767 176.870 0.207 0.000 1.028 111 L CA -0.539 54.383 54.840 0.137 0.000 0.835 111 L CB 1.033 43.065 42.059 -0.046 0.000 1.215 111 L HN 0.457 nan 8.230 nan 0.000 0.425 112 V N 4.721 124.668 119.914 0.054 0.000 2.384 112 V HA 0.323 4.443 4.120 0.001 0.000 0.287 112 V C 0.296 176.444 176.094 0.090 0.000 1.020 112 V CA -0.412 61.885 62.300 -0.006 0.000 0.850 112 V CB 1.477 33.136 31.823 -0.273 0.000 0.987 112 V HN 0.804 nan 8.190 nan 0.000 0.436 113 E N 2.682 122.981 120.200 0.165 0.000 2.465 113 E HA 0.342 4.692 4.350 0.001 0.000 0.209 113 E C 0.980 177.621 176.600 0.069 0.000 0.951 113 E CA 0.496 56.971 56.400 0.125 0.000 0.997 113 E CB 1.468 31.275 29.700 0.178 0.000 1.025 113 E HN 0.848 nan 8.360 nan 0.000 0.500 114 G N 0.998 109.834 108.800 0.059 0.000 3.137 114 G HA2 0.414 4.375 3.960 0.001 0.000 0.196 114 G HA3 0.414 4.375 3.960 0.001 0.000 0.196 114 G C -1.259 173.581 174.900 -0.099 0.000 1.135 114 G CA -0.799 44.301 45.100 0.001 0.000 0.803 114 G HN 0.081 nan 8.290 nan 0.000 0.619 115 I N 1.573 122.114 120.570 -0.050 0.000 2.396 115 I HA 0.574 4.745 4.170 0.001 0.000 0.289 115 I C 0.157 176.276 176.117 0.004 0.000 1.056 115 I CA -0.602 60.644 61.300 -0.091 0.000 1.365 115 I CB 0.974 38.942 38.000 -0.053 0.000 1.407 115 I HN 0.431 nan 8.210 nan 0.000 0.509 116 A N 6.047 128.824 122.820 -0.072 0.000 2.273 116 A HA 0.612 4.933 4.320 0.001 0.000 0.320 116 A C -0.145 177.496 177.584 0.095 0.000 1.358 116 A CA -0.433 51.665 52.037 0.101 0.000 0.910 116 A CB 0.330 19.357 19.000 0.046 0.000 1.159 116 A HN 0.725 nan 8.150 nan 0.000 0.526 117 T N 0.071 114.689 114.554 0.106 0.000 2.885 117 T HA 0.755 5.105 4.350 0.001 0.000 0.285 117 T C 0.843 175.592 174.700 0.080 0.000 1.019 117 T CA 0.141 62.289 62.100 0.081 0.000 1.010 117 T CB 1.549 70.450 68.868 0.054 0.000 1.022 117 T HN 2.356 nan 8.240 nan 0.000 0.466 118 A N 2.352 125.214 122.820 0.069 0.000 5.236 118 A HA -0.189 4.132 4.320 0.001 0.000 0.326 118 A C 2.078 179.695 177.584 0.056 0.000 1.825 118 A CA 2.034 54.109 52.037 0.064 0.000 0.710 118 A CB -2.062 16.990 19.000 0.087 0.000 1.383 118 A HN 2.206 nan 8.150 nan 0.000 0.386 119 A N -0.997 121.832 122.820 0.014 0.000 2.121 119 A HA 0.310 4.631 4.320 0.001 0.000 0.218 119 A C 2.569 180.144 177.584 -0.015 0.000 1.154 119 A CA 2.101 54.099 52.037 -0.066 0.000 0.679 119 A CB -1.320 17.443 19.000 -0.395 0.000 0.795 119 A HN 2.235 nan 8.150 nan 0.000 0.458 120 G N -0.437 108.388 108.800 0.041 0.000 2.421 120 G HA2 -0.025 3.936 3.960 0.001 0.000 0.217 120 G HA3 -0.025 3.936 3.960 0.001 0.000 0.217 120 G C 1.367 176.422 174.900 0.258 0.000 1.143 120 G CA 0.997 46.187 45.100 0.150 0.000 0.784 120 G HN 0.477 nan 8.290 nan 0.000 0.541 121 L N 0.348 121.676 121.223 0.174 0.000 2.217 121 L HA 0.127 4.468 4.340 0.001 0.000 0.211 121 L C 2.634 179.574 176.870 0.115 0.000 1.107 121 L CA 1.909 56.848 54.840 0.164 0.000 0.783 121 L CB -0.407 41.746 42.059 0.156 0.000 0.919 121 L HN 0.391 nan 8.230 nan 0.000 0.442 122 Q N -0.621 119.232 119.800 0.088 0.000 2.079 122 Q HA -0.127 4.214 4.340 0.001 0.000 0.200 122 Q C 1.217 177.253 176.000 0.061 0.000 0.974 122 Q CA 0.749 56.585 55.803 0.055 0.000 0.840 122 Q CB -0.123 28.637 28.738 0.036 0.000 0.898 122 Q HN 0.429 nan 8.270 nan 0.000 0.430 126 A N -0.275 122.543 122.820 -0.002 0.000 2.121 126 A HA 0.233 4.554 4.320 0.001 0.000 0.218 126 A C 1.094 178.676 177.584 -0.004 0.000 1.154 126 A CA 1.168 53.198 52.037 -0.011 0.000 0.679 126 A CB -1.023 17.969 19.000 -0.014 0.000 0.795 126 A HN 0.763 nan 8.150 nan 0.000 0.458 127 C N 0.650 119.953 119.300 0.005 0.000 2.657 127 C HA 0.156 4.617 4.460 0.001 0.000 0.404 127 C C 1.451 176.431 174.990 -0.017 0.000 1.291 127 C CA -0.513 58.510 59.018 0.008 0.000 2.218 127 C CB 0.182 27.935 27.740 0.022 0.000 2.687 127 C HN 0.588 nan 8.230 nan 0.000 0.634 128 D N 0.504 120.899 120.400 -0.008 0.000 2.144 128 D HA 0.000 4.641 4.640 0.001 0.000 0.200 128 D C 0.367 176.634 176.300 -0.055 0.000 0.978 128 D CA 1.425 55.413 54.000 -0.020 0.000 0.833 128 D CB 0.216 41.016 40.800 0.001 0.000 0.961 128 D HN 0.467 nan 8.370 nan 0.000 0.470 129 L N -0.889 120.292 121.223 -0.071 0.000 2.327 129 L HA 0.678 5.019 4.340 0.001 0.000 0.258 129 L C -0.918 175.799 176.870 -0.255 0.000 1.024 129 L CA -1.019 53.714 54.840 -0.178 0.000 0.825 129 L CB 2.479 44.467 42.059 -0.120 0.000 1.386 129 L HN -0.240 nan 8.230 nan 0.000 0.417 130 A N 1.042 123.558 122.820 -0.507 0.000 2.465 130 A HA 0.759 5.080 4.320 0.001 0.000 0.292 130 A C -2.068 175.118 177.584 -0.664 0.000 1.041 130 A CA -0.332 51.450 52.037 -0.424 0.000 0.718 130 A CB 1.033 19.884 19.000 -0.249 0.000 1.266 130 A HN 0.490 nan 8.150 nan 0.000 0.403 131 Y N 0.666 120.966 120.300 0.000 0.000 2.409 131 Y HA 0.764 5.315 4.550 0.002 0.000 0.343 131 Y C 0.512 176.424 175.900 0.019 0.000 0.973 131 Y CA -0.133 57.973 58.100 0.011 0.000 1.064 131 Y CB 2.392 40.874 38.460 0.036 0.000 1.207 131 Y HN 1.044 nan 8.280 nan 0.000 0.452 132 A N 1.151 124.079 122.820 0.181 0.000 2.532 132 A HA 0.850 5.170 4.320 0.001 0.000 0.290 132 A C -0.708 176.948 177.584 0.120 0.000 1.143 132 A CA -0.647 51.481 52.037 0.151 0.000 0.728 132 A CB 1.180 20.326 19.000 0.242 0.000 1.317 132 A HN 0.716 nan 8.150 nan 0.000 0.414 133 S N -0.123 115.635 115.700 0.097 0.000 2.690 133 S HA 0.620 5.090 4.470 0.001 0.000 0.291 133 S C -2.261 172.387 174.600 0.080 0.000 1.138 133 S CA -1.192 57.051 58.200 0.072 0.000 1.013 133 S CB 1.254 64.490 63.200 0.060 0.000 1.053 133 S HN 0.306 nan 8.310 nan 0.000 0.539 134 P HA -0.013 nan 4.420 nan 0.000 0.216 134 P C 1.260 178.601 177.300 0.068 0.000 1.150 134 P CA 1.739 64.882 63.100 0.072 0.000 0.837 134 P CB -0.162 31.570 31.700 0.052 0.000 0.786 135 A N -0.769 122.078 122.820 0.045 0.000 2.206 135 A HA 0.273 4.594 4.320 0.001 0.000 0.211 135 A C 1.235 178.814 177.584 -0.008 0.000 1.158 135 A CA 0.408 52.459 52.037 0.024 0.000 0.761 135 A CB -1.142 17.869 19.000 0.019 0.000 0.801 135 A HN 0.221 nan 8.150 nan 0.000 0.473 136 A N 0.527 123.337 122.820 -0.017 0.000 2.520 136 A HA 0.493 4.813 4.320 0.001 0.000 0.245 136 A C 0.479 177.894 177.584 -0.283 0.000 1.072 136 A CA 0.000 51.937 52.037 -0.167 0.000 0.761 136 A CB 0.011 18.925 19.000 -0.144 0.000 1.004 136 A HN 0.560 nan 8.150 nan 0.000 0.499 137 R N 0.731 120.940 120.500 -0.485 0.000 2.740 137 R HA 0.669 5.010 4.340 0.001 0.000 0.282 137 R C -1.654 174.227 176.300 -0.698 0.000 0.969 137 R CA -0.375 55.502 56.100 -0.372 0.000 0.918 137 R CB 1.774 32.002 30.300 -0.121 0.000 1.175 137 R HN 0.649 nan 8.270 nan 0.000 0.464 138 F N 0.492 120.502 119.950 0.100 0.000 2.540 138 F HA 0.616 5.143 4.527 0.001 0.000 0.317 138 F C -0.177 175.702 175.800 0.130 0.000 1.104 138 F CA -0.867 57.195 58.000 0.103 0.000 0.913 138 F CB 2.041 41.109 39.000 0.112 0.000 1.170 138 F HN 0.377 nan 8.300 nan 0.000 0.450 139 C N 4.059 123.496 119.300 0.229 0.000 3.239 139 C HA 0.690 5.151 4.460 0.001 0.000 0.329 139 C C -1.582 173.470 174.990 0.104 0.000 1.252 139 C CA -0.877 58.240 59.018 0.166 0.000 1.323 139 C CB 1.288 29.077 27.740 0.082 0.000 1.663 139 C HN 0.859 nan 8.230 nan 0.000 0.487 140 L N 5.705 126.967 121.223 0.065 0.000 2.457 140 L HA 0.370 4.710 4.340 0.001 0.000 0.252 140 L C -1.558 175.284 176.870 -0.047 0.000 1.132 140 L CA -1.020 53.818 54.840 -0.004 0.000 0.938 140 L CB 1.686 43.716 42.059 -0.049 0.000 1.246 140 L HN 0.613 nan 8.230 nan 0.000 0.476 141 P HA 0.017 nan 4.420 nan 0.000 0.253 141 P C 1.389 178.660 177.300 -0.048 0.000 1.281 141 P CA 0.170 63.250 63.100 -0.034 0.000 0.792 141 P CB 0.491 32.187 31.700 -0.006 0.000 1.193 142 G N 1.821 110.565 108.800 -0.093 0.000 2.547 142 G HA2 -0.323 3.637 3.960 0.001 0.000 0.221 142 G HA3 -0.323 3.637 3.960 0.001 0.000 0.221 142 G C 1.567 176.442 174.900 -0.043 0.000 1.140 142 G CA 1.596 46.644 45.100 -0.087 0.000 0.760 142 G HN 0.325 nan 8.290 nan 0.000 0.583 143 V N -1.784 118.086 119.914 -0.072 0.000 2.626 143 V HA -0.141 3.980 4.120 0.001 0.000 0.252 143 V C 2.460 178.564 176.094 0.017 0.000 1.067 143 V CA 2.250 64.555 62.300 0.007 0.000 1.081 143 V CB -0.775 31.055 31.823 0.011 0.000 0.686 143 V HN 0.438 nan 8.190 nan 0.000 0.468 144 Q N 1.222 121.021 119.800 -0.002 0.000 2.124 144 Q HA -0.159 4.181 4.340 0.001 0.000 0.202 144 Q C 1.796 177.805 176.000 0.016 0.000 0.977 144 Q CA 2.208 58.014 55.803 0.003 0.000 0.850 144 Q CB -0.325 28.409 28.738 -0.006 0.000 0.901 144 Q HN 0.773 nan 8.270 nan 0.000 0.429 145 N N -1.099 117.616 118.700 0.024 0.000 2.383 145 N HA 0.119 4.859 4.740 0.001 0.000 0.192 145 N C 0.110 175.646 175.510 0.043 0.000 1.141 145 N CA 0.513 53.583 53.050 0.034 0.000 0.851 145 N CB 1.012 39.525 38.487 0.043 0.000 0.976 145 N HN 0.327 nan 8.380 nan 0.000 0.465 146 G N -0.874 107.954 108.800 0.047 0.000 2.149 146 G HA2 -0.172 3.788 3.960 0.001 0.000 0.235 146 G HA3 -0.172 3.788 3.960 0.001 0.000 0.235 146 G C 0.332 175.278 174.900 0.076 0.000 1.018 146 G CA 0.009 45.143 45.100 0.057 0.000 0.728 146 G HN 0.575 nan 8.290 nan 0.000 0.508 147 G N -1.516 107.339 108.800 0.091 0.000 3.257 147 G HA2 0.912 4.873 3.960 0.001 0.000 0.205 147 G HA3 0.912 4.873 3.960 0.001 0.000 0.205 147 G C -0.862 174.164 174.900 0.210 0.000 1.234 147 G CA -0.547 44.625 45.100 0.120 0.000 0.918 147 G HN 0.844 nan 8.290 nan 0.000 0.602 151 T N 1.513 116.050 114.554 -0.029 0.000 2.746 151 T HA -0.034 4.317 4.350 0.001 0.000 0.267 151 T C -0.955 173.757 174.700 0.020 0.000 1.039 151 T CA 1.633 63.724 62.100 -0.016 0.000 1.142 151 T CB -1.745 67.103 68.868 -0.035 0.000 0.866 151 T HN 0.266 nan 8.240 nan 0.000 0.444 152 P HA 0.187 nan 4.420 nan 0.000 0.221 152 P C 1.697 179.011 177.300 0.024 0.000 1.150 152 P CA 1.179 64.299 63.100 0.034 0.000 0.800 152 P CB -0.362 31.361 31.700 0.038 0.000 0.787 153 A N -0.677 122.160 122.820 0.029 0.000 2.070 153 A HA -0.124 4.196 4.320 0.001 0.000 0.220 153 A C 2.170 179.774 177.584 0.033 0.000 1.159 153 A CA 1.382 53.443 52.037 0.039 0.000 0.656 153 A CB -1.577 17.477 19.000 0.090 0.000 0.800 153 A HN 0.021 nan 8.150 nan 0.000 0.453 154 V N -0.272 119.657 119.914 0.025 0.000 2.270 154 V HA -0.221 3.899 4.120 0.001 0.000 0.245 154 V C 3.033 179.126 176.094 -0.001 0.000 1.043 154 V CA 1.982 64.288 62.300 0.011 0.000 1.014 154 V CB -1.271 30.553 31.823 0.002 0.000 0.645 154 V HN 0.575 nan 8.190 nan 0.000 0.447 155 A N -0.364 122.453 122.820 -0.005 0.000 1.930 155 A HA -0.110 4.211 4.320 0.001 0.000 0.217 155 A C 2.346 179.921 177.584 -0.015 0.000 1.175 155 A CA 1.768 53.797 52.037 -0.014 0.000 0.627 155 A CB -0.589 18.403 19.000 -0.012 0.000 0.815 155 A HN 0.333 nan 8.150 nan 0.000 0.443 156 V N 0.998 120.908 119.914 -0.005 0.000 2.427 156 V HA -0.212 3.909 4.120 0.001 0.000 0.248 156 V C 2.914 178.995 176.094 -0.022 0.000 1.051 156 V CA 2.209 64.501 62.300 -0.013 0.000 1.048 156 V CB -0.803 31.023 31.823 0.004 0.000 0.666 156 V HN 0.808 nan 8.190 nan 0.000 0.456 157 S N 0.423 116.118 115.700 -0.008 0.000 2.474 157 S HA -0.139 4.332 4.470 0.001 0.000 0.235 157 S C 1.831 176.418 174.600 -0.020 0.000 0.997 157 S CA 0.678 58.873 58.200 -0.008 0.000 0.949 157 S CB -0.267 62.938 63.200 0.009 0.000 0.766 157 S HN 0.493 nan 8.310 nan 0.000 0.517 158 R N 0.294 120.780 120.500 -0.024 0.000 2.300 158 R HA 0.393 4.734 4.340 0.001 0.000 0.199 158 R C 1.464 177.737 176.300 -0.045 0.000 0.920 158 R CA 0.245 56.328 56.100 -0.028 0.000 1.046 158 R CB -0.813 29.475 30.300 -0.020 0.000 0.984 158 R HN 0.461 nan 8.270 nan 0.000 0.493 159 V N 0.923 120.801 119.914 -0.059 0.000 3.570 159 V HA 0.248 4.369 4.120 0.001 0.000 0.257 159 V C 0.923 176.948 176.094 -0.116 0.000 1.272 159 V CA 0.419 62.668 62.300 -0.086 0.000 1.079 159 V CB 0.282 32.050 31.823 -0.091 0.000 0.829 159 V HN 0.123 nan 8.190 nan 0.000 0.454 160 I N -2.818 117.687 120.570 -0.109 0.000 3.108 160 I HA 0.871 5.041 4.170 0.001 0.000 0.312 160 I C 0.519 176.572 176.117 -0.107 0.000 1.095 160 I CA -0.929 60.284 61.300 -0.145 0.000 1.000 160 I CB 1.458 39.345 38.000 -0.188 0.000 1.229 160 I HN 0.045 nan 8.210 nan 0.000 0.454 161 G N 1.072 109.796 108.800 -0.126 0.000 2.594 161 G HA2 0.156 4.117 3.960 0.001 0.000 0.243 161 G HA3 0.156 4.117 3.960 0.001 0.000 0.243 161 G C 0.462 175.336 174.900 -0.043 0.000 1.229 161 G CA -0.430 44.620 45.100 -0.083 0.000 0.843 161 G HN 0.890 nan 8.290 nan 0.000 0.578 162 R N -0.088 120.399 120.500 -0.021 0.000 2.091 162 R HA -0.102 4.239 4.340 0.001 0.000 0.238 162 R C 2.669 178.984 176.300 0.024 0.000 1.136 162 R CA 1.206 57.308 56.100 0.004 0.000 0.959 162 R CB -0.072 30.232 30.300 0.006 0.000 0.856 162 R HN 0.452 nan 8.270 nan 0.000 0.437 163 R N -0.262 120.253 120.500 0.024 0.000 2.092 163 R HA -0.050 4.291 4.340 0.001 0.000 0.231 163 R C 2.102 178.455 176.300 0.089 0.000 1.119 163 R CA 1.284 57.416 56.100 0.053 0.000 0.970 163 R CB -0.591 29.738 30.300 0.048 0.000 0.864 163 R HN 0.276 nan 8.270 nan 0.000 0.440 164 A N 0.857 123.721 122.820 0.073 0.000 1.930 164 A HA -0.078 4.242 4.320 0.001 0.000 0.217 164 A C 2.401 180.070 177.584 0.141 0.000 1.175 164 A CA 1.445 53.574 52.037 0.154 0.000 0.627 164 A CB -0.380 18.597 19.000 -0.039 0.000 0.815 164 A HN 0.111 nan 8.150 nan 0.000 0.443 165 V N -0.792 119.161 119.914 0.065 0.000 2.453 165 V HA -0.163 3.958 4.120 0.001 0.000 0.247 165 V C 2.509 178.642 176.094 0.067 0.000 1.048 165 V CA 2.242 64.573 62.300 0.051 0.000 1.049 165 V CB -1.642 30.203 31.823 0.037 0.000 0.672 165 V HN 0.508 nan 8.190 nan 0.000 0.457 166 T N -0.704 113.900 114.554 0.083 0.000 2.867 166 T HA -0.107 4.243 4.350 0.001 0.000 0.268 166 T C 0.987 175.749 174.700 0.103 0.000 1.057 166 T CA 0.990 63.153 62.100 0.106 0.000 1.136 166 T CB -0.016 68.909 68.868 0.096 0.000 0.874 166 T HN 0.647 nan 8.240 nan 0.000 0.466 170 L N 1.045 122.259 121.223 -0.013 0.000 2.044 170 L HA -0.053 4.287 4.340 0.001 0.000 0.205 170 L C 2.954 179.842 176.870 0.031 0.000 1.075 170 L CA 2.199 57.089 54.840 0.084 0.000 0.747 170 L CB -0.500 41.642 42.059 0.139 0.000 0.903 170 L HN 0.713 nan 8.230 nan 0.000 0.435 171 T N -3.458 111.108 114.554 0.019 0.000 2.942 171 T HA 0.042 4.393 4.350 0.001 0.000 0.265 171 T C 1.581 176.259 174.700 -0.037 0.000 1.062 171 T CA 0.733 62.830 62.100 -0.005 0.000 1.139 171 T CB -0.080 68.780 68.868 -0.013 0.000 0.883 171 T HN 0.471 nan 8.240 nan 0.000 0.468 172 G N 1.677 110.453 108.800 -0.040 0.000 2.153 172 G HA2 -0.050 3.911 3.960 0.001 0.000 0.252 172 G HA3 -0.050 3.911 3.960 0.001 0.000 0.252 172 G C 0.322 175.184 174.900 -0.063 0.000 0.994 172 G CA 0.199 45.267 45.100 -0.053 0.000 0.698 172 G HN 1.201 nan 8.290 nan 0.000 0.521 173 A N -0.487 122.265 122.820 -0.113 0.000 2.386 173 A HA 0.682 5.003 4.320 0.001 0.000 0.246 173 A C 0.791 178.173 177.584 -0.336 0.000 1.089 173 A CA 1.112 52.971 52.037 -0.297 0.000 0.790 173 A CB 0.387 19.068 19.000 -0.533 0.000 1.042 173 A HN 0.820 nan 8.150 nan 0.000 0.497 174 T N 1.225 115.551 114.554 -0.380 0.000 2.795 174 T HA 0.535 4.885 4.350 0.001 0.000 0.282 174 T C -1.041 173.420 174.700 -0.398 0.000 0.980 174 T CA 0.388 62.352 62.100 -0.226 0.000 1.012 174 T CB 0.181 68.974 68.868 -0.124 0.000 0.936 174 T HN 0.384 nan 8.240 nan 0.000 0.457 175 Y N 1.577 121.827 120.300 -0.084 0.000 2.468 175 Y HA 0.435 4.985 4.550 0.001 0.000 0.342 175 Y C 0.668 176.662 175.900 0.157 0.000 1.021 175 Y CA -1.409 56.639 58.100 -0.086 0.000 1.079 175 Y CB 1.239 39.525 38.460 -0.290 0.000 1.226 175 Y HN 0.677 nan 8.280 nan 0.000 0.460 176 D N 0.408 120.999 120.400 0.317 0.000 2.451 176 D HA 0.376 5.017 4.640 0.001 0.000 0.259 176 D C 0.964 177.542 176.300 0.464 0.000 1.201 176 D CA -0.294 53.895 54.000 0.316 0.000 1.028 176 D CB 0.678 41.590 40.800 0.187 0.000 1.095 176 D HN 0.551 nan 8.370 nan 0.000 0.539 177 A N -0.113 122.940 122.820 0.389 0.000 1.933 177 A HA -0.193 4.128 4.320 0.001 0.000 0.218 177 A C 1.650 179.357 177.584 0.206 0.000 1.175 177 A CA 1.596 53.860 52.037 0.378 0.000 0.628 177 A CB -0.763 18.401 19.000 0.273 0.000 0.814 177 A HN 0.621 nan 8.150 nan 0.000 0.444 178 D N -1.668 118.844 120.400 0.186 0.000 2.144 178 D HA -0.167 4.473 4.640 0.001 0.000 0.200 178 D C 1.627 178.003 176.300 0.128 0.000 0.978 178 D CA 1.193 55.269 54.000 0.126 0.000 0.833 178 D CB -0.307 40.565 40.800 0.121 0.000 0.961 178 D HN 0.788 nan 8.370 nan 0.000 0.470 179 W N 1.895 123.214 121.300 0.033 0.000 2.418 179 W HA 0.013 4.673 4.660 0.001 0.000 0.292 179 W C 2.398 178.851 176.519 -0.110 0.000 1.213 179 W CA 1.714 59.062 57.345 0.005 0.000 1.283 179 W CB -0.060 29.466 29.460 0.109 0.000 1.119 179 W HN -0.075 nan 8.180 nan 0.000 0.542 180 A N -0.042 122.815 122.820 0.061 0.000 1.969 180 A HA -0.145 4.176 4.320 0.001 0.000 0.218 180 A C 1.850 179.214 177.584 -0.366 0.000 1.169 180 A CA 1.608 53.455 52.037 -0.317 0.000 0.635 180 A CB -0.932 17.590 19.000 -0.796 0.000 0.810 180 A HN 0.395 nan 8.150 nan 0.000 0.445 181 L N -0.511 120.577 121.223 -0.224 0.000 2.072 181 L HA 0.085 4.425 4.340 0.001 0.000 0.205 181 L C 2.577 179.312 176.870 -0.224 0.000 1.079 181 L CA 2.002 56.730 54.840 -0.187 0.000 0.752 181 L CB -0.690 41.314 42.059 -0.091 0.000 0.906 181 L HN 0.290 nan 8.230 nan 0.000 0.436 182 A N -0.442 122.220 122.820 -0.263 0.000 1.930 182 A HA 0.009 4.330 4.320 0.001 0.000 0.217 182 A C 2.349 179.697 177.584 -0.394 0.000 1.175 182 A CA 1.419 53.281 52.037 -0.291 0.000 0.627 182 A CB -1.029 17.798 19.000 -0.288 0.000 0.815 182 A HN 0.523 nan 8.150 nan 0.000 0.443 183 A N -1.781 120.679 122.820 -0.600 0.000 2.167 183 A HA 0.377 4.698 4.320 0.001 0.000 0.214 183 A C 1.835 179.173 177.584 -0.410 0.000 1.151 183 A CA 1.349 52.999 52.037 -0.645 0.000 0.735 183 A CB -0.903 17.433 19.000 -1.106 0.000 0.802 183 A HN 1.925 nan 8.150 nan 0.000 0.467 184 G N -1.767 106.827 108.800 -0.343 0.000 2.137 184 G HA2 -0.214 3.746 3.960 0.001 0.000 0.237 184 G HA3 -0.214 3.746 3.960 0.001 0.000 0.237 184 G C 0.601 175.343 174.900 -0.263 0.000 1.002 184 G CA 0.481 45.428 45.100 -0.255 0.000 0.702 184 G HN 0.687 nan 8.290 nan 0.000 0.515 185 L N 0.419 121.441 121.223 -0.334 0.000 2.131 185 L HA 0.472 4.812 4.340 0.001 0.000 0.206 185 L C 1.511 178.177 176.870 -0.339 0.000 1.087 185 L CA 1.804 56.438 54.840 -0.344 0.000 0.767 185 L CB -0.030 41.752 42.059 -0.462 0.000 0.917 185 L HN 0.590 nan 8.230 nan 0.000 0.441 186 I N -4.761 115.601 120.570 -0.347 0.000 2.740 186 I HA 0.411 4.582 4.170 0.001 0.000 0.303 186 I C 0.472 176.447 176.117 -0.238 0.000 1.044 186 I CA -0.766 60.365 61.300 -0.283 0.000 1.064 186 I CB 1.615 39.483 38.000 -0.220 0.000 1.249 186 I HN -0.187 nan 8.210 nan 0.000 0.433 187 N N 1.881 120.408 118.700 -0.288 0.000 2.173 187 N HA 0.116 4.857 4.740 0.001 0.000 0.184 187 N C -0.188 175.295 175.510 -0.044 0.000 1.025 187 N CA 1.028 53.955 53.050 -0.205 0.000 0.852 187 N CB 0.116 38.405 38.487 -0.331 0.000 0.998 187 N HN 0.521 nan 8.380 nan 0.000 0.427 188 R N -0.375 120.156 120.500 0.051 0.000 2.668 188 R HA 0.451 4.792 4.340 0.001 0.000 0.272 188 R C -1.398 174.967 176.300 0.109 0.000 1.019 188 R CA -0.598 55.571 56.100 0.115 0.000 0.894 188 R CB 2.085 32.488 30.300 0.171 0.000 1.228 188 R HN -0.044 nan 8.270 nan 0.000 0.460 189 I N 3.613 124.209 120.570 0.044 0.000 2.321 189 I HA 0.338 4.508 4.170 0.001 0.000 0.291 189 I C -0.803 175.312 176.117 -0.002 0.000 0.998 189 I CA -0.535 60.791 61.300 0.043 0.000 1.227 189 I CB 1.006 39.031 38.000 0.042 0.000 1.368 189 I HN 0.252 nan 8.210 nan 0.000 0.466 190 L N 8.208 129.426 121.223 -0.008 0.000 2.408 190 L HA 0.547 4.887 4.340 0.001 0.000 0.268 190 L C -2.436 174.425 176.870 -0.016 0.000 0.986 190 L CA -1.653 53.150 54.840 -0.061 0.000 0.820 190 L CB 1.816 43.777 42.059 -0.164 0.000 1.303 190 L HN 0.302 nan 8.230 nan 0.000 0.411 191 P HA 0.034 nan 4.420 nan 0.000 0.268 191 P C 0.261 177.568 177.300 0.012 0.000 1.208 191 P CA -0.115 62.988 63.100 0.004 0.000 0.777 191 P CB 0.552 32.252 31.700 0.000 0.000 0.875 192 E N 1.653 121.867 120.200 0.023 0.000 2.171 192 E HA -0.255 4.096 4.350 0.001 0.000 0.197 192 E C 1.680 178.297 176.600 0.028 0.000 0.997 192 E CA 1.704 58.123 56.400 0.032 0.000 0.810 192 E CB -0.356 29.366 29.700 0.036 0.000 0.738 192 E HN 0.499 nan 8.360 nan 0.000 0.467 193 A N 0.894 123.726 122.820 0.020 0.000 2.016 193 A HA 0.159 4.480 4.320 0.001 0.000 0.217 193 A C 2.156 179.748 177.584 0.014 0.000 1.162 193 A CA 1.175 53.222 52.037 0.018 0.000 0.662 193 A CB 0.061 19.070 19.000 0.014 0.000 0.812 193 A HN 0.239 nan 8.150 nan 0.000 0.450 194 A N -1.349 121.476 122.820 0.009 0.000 2.390 194 A HA 0.439 4.759 4.320 0.001 0.000 0.232 194 A C 1.693 179.283 177.584 0.010 0.000 1.233 194 A CA 0.444 52.485 52.037 0.007 0.000 0.907 194 A CB -0.271 18.727 19.000 -0.004 0.000 0.967 194 A HN 0.428 nan 8.150 nan 0.000 0.512 195 L N 0.282 121.509 121.223 0.007 0.000 1.973 195 L HA 0.010 4.350 4.340 0.001 0.000 0.208 195 L C 2.520 179.397 176.870 0.011 0.000 1.073 195 L CA 2.493 57.339 54.840 0.010 0.000 0.746 195 L CB -0.774 41.300 42.059 0.026 0.000 0.891 195 L HN 0.290 nan 8.230 nan 0.000 0.433 196 A N -1.584 121.234 122.820 -0.004 0.000 2.131 196 A HA -0.187 4.133 4.320 0.001 0.000 0.220 196 A C 2.218 179.789 177.584 -0.021 0.000 1.158 196 A CA 2.122 54.138 52.037 -0.034 0.000 0.665 196 A CB -1.201 17.785 19.000 -0.024 0.000 0.795 196 A HN 0.692 nan 8.150 nan 0.000 0.460 197 T N -4.181 110.373 114.554 -0.000 0.000 3.010 197 T HA -0.035 4.315 4.350 0.001 0.000 0.252 197 T C 1.811 176.502 174.700 -0.016 0.000 1.047 197 T CA 1.267 63.364 62.100 -0.005 0.000 1.140 197 T CB -0.549 68.321 68.868 0.004 0.000 0.885 197 T HN 0.596 nan 8.240 nan 0.000 0.464 198 H N 1.141 120.147 119.070 -0.107 0.000 2.321 198 H HA 0.062 4.618 4.556 0.000 0.000 0.300 198 H C 2.030 177.228 175.328 -0.217 0.000 1.087 198 H CA 1.823 57.769 56.048 -0.169 0.000 1.319 198 H CB -0.479 29.152 29.762 -0.218 0.000 1.379 198 H HN 0.183 nan 8.280 nan 0.000 0.501 199 V N 0.603 120.463 119.914 -0.090 0.000 2.343 199 V HA -0.245 3.875 4.120 0.001 0.000 0.247 199 V C 2.679 178.720 176.094 -0.090 0.000 1.051 199 V CA 1.618 63.859 62.300 -0.099 0.000 1.036 199 V CB -1.144 30.686 31.823 0.010 0.000 0.654 199 V HN 0.689 nan 8.190 nan 0.000 0.451 200 A N -0.563 122.213 122.820 -0.074 0.000 1.898 200 A HA -0.219 4.102 4.320 0.001 0.000 0.216 200 A C 2.092 179.628 177.584 -0.079 0.000 1.181 200 A CA 1.777 53.780 52.037 -0.056 0.000 0.620 200 A CB -0.519 18.458 19.000 -0.038 0.000 0.819 200 A HN 0.519 nan 8.150 nan 0.000 0.442 201 D N -0.397 119.928 120.400 -0.124 0.000 2.117 201 D HA -0.107 4.534 4.640 0.001 0.000 0.198 201 D C 1.942 178.136 176.300 -0.175 0.000 0.982 201 D CA 1.155 55.069 54.000 -0.143 0.000 0.828 201 D CB -0.149 40.549 40.800 -0.170 0.000 0.967 201 D HN 0.407 nan 8.370 nan 0.000 0.464 202 L N 0.645 121.707 121.223 -0.269 0.000 2.056 202 L HA -0.111 4.229 4.340 0.001 0.000 0.207 202 L C 2.328 179.138 176.870 -0.099 0.000 1.078 202 L CA 1.312 56.009 54.840 -0.238 0.000 0.749 202 L CB -0.128 41.716 42.059 -0.360 0.000 0.901 202 L HN -0.084 nan 8.230 nan 0.000 0.433 203 A N -0.564 122.217 122.820 -0.065 0.000 1.930 203 A HA -0.087 4.233 4.320 0.001 0.000 0.217 203 A C 2.260 179.842 177.584 -0.002 0.000 1.175 203 A CA 1.451 53.483 52.037 -0.008 0.000 0.627 203 A CB -1.269 17.736 19.000 0.008 0.000 0.815 203 A HN 0.515 nan 8.150 nan 0.000 0.443 204 G N -0.576 108.211 108.800 -0.022 0.000 2.394 204 G HA2 0.076 4.036 3.960 0.001 0.000 0.215 204 G HA3 0.076 4.036 3.960 0.001 0.000 0.215 204 G C 1.735 176.630 174.900 -0.009 0.000 1.165 204 G CA 1.227 46.322 45.100 -0.008 0.000 0.784 204 G HN 0.738 nan 8.290 nan 0.000 0.535 205 A N 0.486 123.285 122.820 -0.035 0.000 1.902 205 A HA 0.090 4.411 4.320 0.001 0.000 0.217 205 A C 2.395 179.965 177.584 -0.024 0.000 1.181 205 A CA 1.221 53.236 52.037 -0.037 0.000 0.623 205 A CB -0.434 18.529 19.000 -0.061 0.000 0.818 205 A HN 0.350 nan 8.150 nan 0.000 0.443 206 L N -1.050 120.164 121.223 -0.016 0.000 2.141 206 L HA -0.125 4.215 4.340 0.001 0.000 0.209 206 L C 2.898 179.771 176.870 0.006 0.000 1.094 206 L CA 0.894 55.730 54.840 -0.006 0.000 0.763 206 L CB -0.243 41.822 42.059 0.009 0.000 0.908 206 L HN 0.443 nan 8.230 nan 0.000 0.437 207 A N -0.765 122.080 122.820 0.042 0.000 2.067 207 A HA 0.043 4.363 4.320 0.001 0.000 0.217 207 A C 2.259 179.898 177.584 0.091 0.000 1.156 207 A CA 1.162 53.270 52.037 0.118 0.000 0.683 207 A CB -0.371 18.729 19.000 0.166 0.000 0.808 207 A HN 0.381 nan 8.150 nan 0.000 0.455 208 A N -0.572 122.268 122.820 0.033 0.000 2.178 208 A HA 0.176 4.497 4.320 0.001 0.000 0.211 208 A C 1.273 178.840 177.584 -0.029 0.000 1.157 208 A CA -0.173 51.871 52.037 0.012 0.000 0.780 208 A CB -0.048 18.955 19.000 0.006 0.000 0.828 208 A HN 0.345 nan 8.150 nan 0.000 0.476 209 R N 0.216 120.685 120.500 -0.052 0.000 2.583 209 R HA 0.121 4.461 4.340 0.001 0.000 0.268 209 R C -0.435 175.802 176.300 -0.105 0.000 1.101 209 R CA -0.713 55.343 56.100 -0.073 0.000 1.180 209 R CB -0.216 30.041 30.300 -0.073 0.000 1.128 209 R HN 0.261 nan 8.270 nan 0.000 0.568 210 N N 1.529 120.167 118.700 -0.104 0.000 2.429 210 N HA -0.086 4.655 4.740 0.001 0.000 0.271 210 N C 0.749 176.179 175.510 -0.132 0.000 1.272 210 N CA 0.381 53.363 53.050 -0.113 0.000 0.921 210 N CB 0.749 39.175 38.487 -0.101 0.000 1.128 210 N HN 0.310 nan 8.380 nan 0.000 0.481 211 Q N 3.551 123.249 119.800 -0.170 0.000 2.084 211 Q HA -0.015 4.326 4.340 0.001 0.000 0.202 211 Q C 1.620 177.555 176.000 -0.108 0.000 0.978 211 Q CA 2.021 57.708 55.803 -0.193 0.000 0.844 211 Q CB -0.358 28.179 28.738 -0.334 0.000 0.898 211 Q HN 0.767 nan 8.270 nan 0.000 0.426 212 A N 1.034 123.810 122.820 -0.073 0.000 1.858 212 A HA -0.090 4.231 4.320 0.001 0.000 0.216 212 A C -0.502 177.089 177.584 0.013 0.000 1.190 212 A CA 1.540 53.564 52.037 -0.022 0.000 0.617 212 A CB -1.679 17.318 19.000 -0.006 0.000 0.827 212 A HN 0.427 nan 8.150 nan 0.000 0.443 213 P HA -0.057 nan 4.420 nan 0.000 0.229 213 P C 1.457 178.694 177.300 -0.104 0.000 1.160 213 P CA 0.675 63.776 63.100 0.002 0.000 0.777 213 P CB -0.009 31.607 31.700 -0.140 0.000 0.814 214 L N 0.470 121.639 121.223 -0.090 0.000 2.044 214 L HA 0.001 4.341 4.340 0.001 0.000 0.205 214 L C 2.666 179.521 176.870 -0.024 0.000 1.075 214 L CA 1.748 56.541 54.840 -0.079 0.000 0.747 214 L CB -0.763 41.247 42.059 -0.082 0.000 0.903 214 L HN -0.258 nan 8.230 nan 0.000 0.435 215 R N -1.143 119.353 120.500 -0.008 0.000 2.090 215 R HA 0.001 4.341 4.340 0.001 0.000 0.228 215 R C 2.249 178.571 176.300 0.036 0.000 1.110 215 R CA 0.693 56.801 56.100 0.012 0.000 0.973 215 R CB -0.279 30.027 30.300 0.009 0.000 0.869 215 R HN 0.218 nan 8.270 nan 0.000 0.440 216 R N 0.093 120.636 120.500 0.072 0.000 2.148 216 R HA -0.013 4.327 4.340 0.001 0.000 0.227 216 R C 2.105 178.494 176.300 0.149 0.000 1.103 216 R CA 1.315 57.478 56.100 0.105 0.000 0.983 216 R CB -0.496 29.887 30.300 0.138 0.000 0.874 216 R HN 0.355 nan 8.270 nan 0.000 0.451 217 G N 0.392 109.304 108.800 0.186 0.000 2.411 217 G HA2 -0.134 3.827 3.960 0.001 0.000 0.213 217 G HA3 -0.134 3.827 3.960 0.001 0.000 0.213 217 G C 1.478 176.421 174.900 0.070 0.000 1.166 217 G CA -0.218 44.993 45.100 0.185 0.000 0.802 217 G HN 0.172 nan 8.290 nan 0.000 0.533 218 L N 0.298 121.537 121.223 0.027 0.000 2.109 218 L HA 0.039 4.380 4.340 0.001 0.000 0.207 218 L C 2.704 179.556 176.870 -0.029 0.000 1.086 218 L CA 1.595 56.430 54.840 -0.007 0.000 0.760 218 L CB -0.242 41.815 42.059 -0.002 0.000 0.910 218 L HN 0.397 nan 8.230 nan 0.000 0.437 219 E N -0.774 119.418 120.200 -0.014 0.000 2.077 219 E HA -0.215 4.136 4.350 0.001 0.000 0.193 219 E C 1.780 178.339 176.600 -0.069 0.000 0.989 219 E CA 1.854 58.230 56.400 -0.039 0.000 0.800 219 E CB 0.161 29.851 29.700 -0.017 0.000 0.746 219 E HN 0.423 nan 8.360 nan 0.000 0.452 220 T N 1.444 115.979 114.554 -0.032 0.000 2.857 220 T HA -0.127 4.223 4.350 0.001 0.000 0.266 220 T C 1.761 176.369 174.700 -0.152 0.000 1.048 220 T CA 0.937 63.023 62.100 -0.023 0.000 1.139 220 T CB -0.210 68.697 68.868 0.065 0.000 0.874 220 T HN 0.127 nan 8.240 nan 0.000 0.455 221 L N 2.107 123.197 121.223 -0.221 0.000 2.046 221 L HA -0.037 4.304 4.340 0.001 0.000 0.208 221 L C 1.923 178.466 176.870 -0.545 0.000 1.077 221 L CA 1.692 56.206 54.840 -0.543 0.000 0.747 221 L CB -0.825 41.099 42.059 -0.227 0.000 0.896 221 L HN 0.077 nan 8.230 nan 0.000 0.432 222 N N 0.530 119.070 118.700 -0.266 0.000 2.120 222 N HA -0.201 4.539 4.740 0.001 0.000 0.188 222 N C 1.853 177.251 175.510 -0.186 0.000 1.024 222 N CA 1.919 54.864 53.050 -0.175 0.000 0.852 222 N CB -0.332 38.094 38.487 -0.102 0.000 1.003 222 N HN 0.600 nan 8.380 nan 0.000 0.424 223 R N 0.362 120.741 120.500 -0.202 0.000 2.200 223 R HA 0.010 4.350 4.340 0.001 0.000 0.208 223 R C 1.759 178.029 176.300 -0.049 0.000 1.033 223 R CA 0.957 56.976 56.100 -0.135 0.000 1.000 223 R CB -0.678 29.543 30.300 -0.131 0.000 0.906 223 R HN 0.400 nan 8.270 nan 0.000 0.462 224 H N 0.546 119.582 119.070 -0.056 0.000 2.529 224 H HA 0.125 4.682 4.556 0.001 0.000 0.277 224 H C 1.651 176.942 175.328 -0.063 0.000 0.999 224 H CA 0.548 56.558 56.048 -0.063 0.000 1.256 224 H CB -0.268 29.446 29.762 -0.080 0.000 1.402 224 H HN 0.170 nan 8.280 nan 0.000 0.566 225 L N 0.280 121.535 121.223 0.055 0.000 2.376 225 L HA -0.008 4.333 4.340 0.001 0.000 0.219 225 L C 1.104 177.998 176.870 0.040 0.000 1.133 225 L CA 1.147 56.026 54.840 0.065 0.000 0.816 225 L CB -0.059 41.973 42.059 -0.046 0.000 0.933 225 L HN 0.396 nan 8.230 nan 0.000 0.449 226 E N -0.305 119.911 120.200 0.027 0.000 2.437 226 E HA 0.261 4.612 4.350 0.001 0.000 0.195 226 E C -0.377 176.237 176.600 0.024 0.000 1.029 226 E CA -0.077 56.337 56.400 0.023 0.000 0.948 226 E CB 0.531 30.245 29.700 0.023 0.000 1.082 226 E HN 0.358 nan 8.360 nan 0.000 0.456 227 L N 1.351 122.593 121.223 0.032 0.000 2.350 227 L HA 0.496 4.837 4.340 0.001 0.000 0.260 227 L C -2.272 174.601 176.870 0.004 0.000 1.015 227 L CA -2.309 52.543 54.840 0.019 0.000 0.821 227 L CB 1.889 43.963 42.059 0.025 0.000 1.370 227 L HN -0.081 nan 8.230 nan 0.000 0.416 228 P HA 0.153 nan 4.420 nan 0.000 0.274 228 P C 0.884 178.167 177.300 -0.029 0.000 1.246 228 P CA -0.543 62.552 63.100 -0.009 0.000 0.795 228 P CB 1.342 33.043 31.700 0.001 0.000 1.006 229 L N 0.226 121.429 121.223 -0.033 0.000 1.978 229 L HA -0.251 4.089 4.340 0.001 0.000 0.218 229 L C 2.572 179.446 176.870 0.008 0.000 1.075 229 L CA 2.126 56.932 54.840 -0.055 0.000 0.767 229 L CB -0.462 41.599 42.059 0.004 0.000 0.890 229 L HN 0.611 nan 8.230 nan 0.000 0.434 230 E N -0.943 119.296 120.200 0.065 0.000 2.085 230 E HA -0.267 4.083 4.350 0.001 0.000 0.194 230 E C 2.138 178.783 176.600 0.075 0.000 0.994 230 E CA 1.171 57.630 56.400 0.100 0.000 0.801 230 E CB 0.112 29.847 29.700 0.058 0.000 0.743 230 E HN 0.479 nan 8.360 nan 0.000 0.453 231 Q N -0.447 119.372 119.800 0.031 0.000 2.172 231 Q HA -0.056 4.285 4.340 0.001 0.000 0.200 231 Q C 2.016 178.020 176.000 0.007 0.000 0.964 231 Q CA 1.084 56.899 55.803 0.021 0.000 0.855 231 Q CB -0.005 28.740 28.738 0.012 0.000 0.918 231 Q HN 0.340 nan 8.270 nan 0.000 0.444 232 A N -0.290 122.504 122.820 -0.045 0.000 1.930 232 A HA -0.158 4.163 4.320 0.001 0.000 0.217 232 A C 1.644 179.136 177.584 -0.154 0.000 1.175 232 A CA 0.939 52.898 52.037 -0.130 0.000 0.627 232 A CB -0.574 18.248 19.000 -0.297 0.000 0.815 232 A HN 0.270 nan 8.150 nan 0.000 0.443 233 Y N -0.273 119.976 120.300 -0.085 0.000 2.439 233 Y HA 0.091 4.642 4.550 0.001 0.000 0.292 233 Y C 2.704 178.575 175.900 -0.048 0.000 1.130 233 Y CA 0.188 58.242 58.100 -0.076 0.000 1.254 233 Y CB -0.393 38.026 38.460 -0.068 0.000 1.000 233 Y HN 0.338 nan 8.280 nan 0.000 0.554 234 A N -0.982 121.907 122.820 0.115 0.000 1.970 234 A HA -0.062 4.258 4.320 0.001 0.000 0.216 234 A C 2.072 179.680 177.584 0.040 0.000 1.170 234 A CA 1.158 53.231 52.037 0.061 0.000 0.645 234 A CB -0.667 18.357 19.000 0.041 0.000 0.816 234 A HN 0.388 nan 8.150 nan 0.000 0.447 235 L N -0.892 120.353 121.223 0.036 0.000 2.162 235 L HA 0.253 4.594 4.340 0.001 0.000 0.205 235 L C 2.485 179.375 176.870 0.032 0.000 1.086 235 L CA 1.815 56.672 54.840 0.028 0.000 0.778 235 L CB -0.520 41.558 42.059 0.032 0.000 0.928 235 L HN 0.254 nan 8.230 nan 0.000 0.446 236 A N -1.395 121.451 122.820 0.045 0.000 1.929 236 A HA -0.090 4.230 4.320 0.001 0.000 0.216 236 A C 2.167 179.780 177.584 0.048 0.000 1.176 236 A CA 1.804 53.874 52.037 0.056 0.000 0.628 236 A CB -1.036 17.987 19.000 0.038 0.000 0.816 236 A HN 0.469 nan 8.150 nan 0.000 0.444 237 T N 1.072 115.663 114.554 0.062 0.000 2.652 237 T HA -0.093 4.258 4.350 0.001 0.000 0.267 237 T C -0.108 174.583 174.700 -0.015 0.000 1.039 237 T CA 1.715 63.832 62.100 0.029 0.000 1.153 237 T CB -1.170 67.712 68.868 0.022 0.000 0.863 237 T HN 0.526 nan 8.240 nan 0.000 0.428 238 P HA 0.099 nan 4.420 nan 0.000 0.223 238 P C 0.734 177.991 177.300 -0.071 0.000 1.151 238 P CA 0.565 63.644 63.100 -0.035 0.000 0.787 238 P CB -0.163 31.524 31.700 -0.023 0.000 0.788 242 E N 0.166 120.354 120.200 -0.019 0.000 2.204 242 E HA -0.241 4.110 4.350 0.001 0.000 0.195 242 E C 1.980 178.633 176.600 0.088 0.000 0.990 242 E CA 1.606 58.005 56.400 -0.002 0.000 0.821 242 E CB 0.048 29.709 29.700 -0.065 0.000 0.750 242 E HN 0.742 nan 8.360 nan 0.000 0.477 243 H N -0.403 118.750 119.070 0.139 0.000 2.326 243 H HA -0.039 4.518 4.556 0.001 0.000 0.301 243 H C 0.667 176.025 175.328 0.049 0.000 1.081 243 H CA 0.801 56.907 56.048 0.097 0.000 1.334 243 H CB -0.620 29.227 29.762 0.142 0.000 1.385 243 H HN 0.090 nan 8.280 nan 0.000 0.504 244 F N 0.000 120.031 119.950 0.135 0.000 2.286 244 F HA 0.000 4.528 4.527 0.001 0.000 0.279 244 F CA 0.000 58.042 58.000 0.070 0.000 1.383 244 F CB 0.000 39.031 39.000 0.051 0.000 1.145 244 F HN 0.000 nan 8.300 nan 0.000 0.574