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 2f62_1_B DATA FIRST_RESID 3 DATA SEQUENCE HHHHHHXRKI YIAGPAVFNP DXGASYYNKV RELLKKENVX PLIPTDNEAT DATA SEQUENCE EALDIRQKNI QXIKDCDAVI ADLSPFRGHE PDCGTAFEVG CAAALNKXVL DATA SEQUENCE TFTSDRRNXR EKYGSGVDKD NLRVEGFGLP FNLXLYDGVE VFDSFESAFK DATA SEQUENCE YFLANFPS 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.309 175.328 -0.031 0.000 0.993 3 H CA 0.000 56.057 56.048 0.015 0.000 1.023 3 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 4 H N 0.937 120.226 119.070 0.364 0.000 2.626 4 H HA -0.198 4.361 4.556 0.004 0.000 0.317 4 H C -0.115 175.205 175.328 -0.015 0.000 1.140 4 H CA 1.129 57.282 56.048 0.176 0.000 1.134 4 H CB -1.330 28.494 29.762 0.103 0.000 1.486 4 H HN 0.419 nan 8.280 nan 0.000 0.417 5 H N -0.044 119.018 119.070 -0.014 0.000 2.690 5 H HA 0.069 4.627 4.556 0.004 0.000 0.365 5 H C 1.054 176.147 175.328 -0.391 0.000 1.142 5 H CA -0.012 55.964 56.048 -0.120 0.000 1.417 5 H CB 0.484 30.190 29.762 -0.093 0.000 1.446 5 H HN 0.437 nan 8.280 nan 0.000 0.599 6 H N 3.255 122.240 119.070 -0.141 0.000 3.001 6 H HA -0.037 4.521 4.556 0.004 0.000 0.334 6 H C -0.586 174.594 175.328 -0.248 0.000 1.034 6 H CA 0.152 56.099 56.048 -0.169 0.000 1.420 6 H CB 0.286 30.041 29.762 -0.012 0.000 1.405 6 H HN 0.630 nan 8.280 nan 0.000 0.593 7 H N 4.562 123.326 119.070 -0.510 0.000 2.511 7 H HA 0.078 4.637 4.556 0.004 0.000 0.328 7 H C 0.125 175.202 175.328 -0.418 0.000 1.044 7 H CA -0.602 55.267 56.048 -0.298 0.000 1.212 7 H CB 0.828 30.511 29.762 -0.132 0.000 1.428 7 H HN 0.714 nan 8.280 nan 0.000 0.483 11 K N 2.547 122.933 120.400 -0.024 0.000 2.443 11 K HA 0.576 4.898 4.320 0.004 0.000 0.252 11 K C -0.934 175.602 176.600 -0.107 0.000 0.933 11 K CA -0.623 55.634 56.287 -0.051 0.000 0.792 11 K CB 2.373 34.875 32.500 0.003 0.000 1.185 11 K HN 0.349 nan 8.250 nan 0.000 0.425 12 I N 2.714 123.197 120.570 -0.146 0.000 2.436 12 I HA 0.207 4.379 4.170 0.004 0.000 0.289 12 I C -0.871 175.245 176.117 -0.002 0.000 1.010 12 I CA -1.115 60.090 61.300 -0.158 0.000 1.098 12 I CB 1.114 38.911 38.000 -0.338 0.000 1.266 12 I HN 0.565 nan 8.210 nan 0.000 0.434 13 Y N 7.462 127.733 120.300 -0.047 0.000 2.402 13 Y HA 0.283 4.835 4.550 0.004 0.000 0.333 13 Y C -0.028 175.906 175.900 0.056 0.000 1.076 13 Y CA -0.380 57.719 58.100 -0.002 0.000 1.299 13 Y CB 0.589 39.056 38.460 0.012 0.000 1.197 13 Y HN 0.297 nan 8.280 nan 0.000 0.517 14 I N 7.487 127.756 120.570 -0.502 0.000 2.317 14 I HA 0.293 4.466 4.170 0.004 0.000 0.286 14 I C 0.282 176.173 176.117 -0.377 0.000 1.119 14 I CA -0.532 60.642 61.300 -0.210 0.000 1.228 14 I CB -0.732 37.234 38.000 -0.055 0.000 1.476 14 I HN 0.699 nan 8.210 nan 0.000 0.514 15 A N 4.095 126.758 122.820 -0.261 0.000 2.331 15 A HA 0.869 5.192 4.320 0.004 0.000 0.283 15 A C 0.581 178.144 177.584 -0.034 0.000 1.142 15 A CA 0.082 52.030 52.037 -0.149 0.000 0.812 15 A CB 0.798 19.862 19.000 0.106 0.000 1.074 15 A HN 0.893 nan 8.150 nan 0.000 0.497 16 G N 1.523 110.264 108.800 -0.099 0.000 2.347 16 G HA2 0.405 4.368 3.960 0.004 0.000 0.303 16 G HA3 0.405 4.368 3.960 0.004 0.000 0.303 16 G C -2.859 171.857 174.900 -0.307 0.000 1.481 16 G CA -0.081 44.902 45.100 -0.196 0.000 0.914 16 G HN 0.407 nan 8.290 nan 0.000 0.638 17 P HA 0.177 nan 4.420 nan 0.000 0.253 17 P C 1.586 178.644 177.300 -0.403 0.000 1.281 17 P CA 0.836 63.669 63.100 -0.444 0.000 0.792 17 P CB 0.441 31.734 31.700 -0.677 0.000 1.193 18 A N 0.604 123.118 122.820 -0.510 0.000 1.986 18 A HA -0.175 4.148 4.320 0.004 0.000 0.220 18 A C 2.253 179.569 177.584 -0.446 0.000 1.171 18 A CA 1.682 53.382 52.037 -0.562 0.000 0.640 18 A CB -1.677 16.745 19.000 -0.963 0.000 0.811 18 A HN 0.193 nan 8.150 nan 0.000 0.451 19 V N -1.171 118.454 119.914 -0.483 0.000 2.660 19 V HA -0.212 3.911 4.120 0.004 0.000 0.257 19 V C 1.755 177.589 176.094 -0.433 0.000 1.088 19 V CA 2.096 64.133 62.300 -0.437 0.000 1.106 19 V CB -0.770 30.726 31.823 -0.546 0.000 0.686 19 V HN 0.548 nan 8.190 nan 0.000 0.481 20 F N -0.071 119.842 119.950 -0.061 0.000 2.765 20 F HA 0.329 4.859 4.527 0.005 0.000 0.302 20 F C 1.113 176.928 175.800 0.024 0.000 1.111 20 F CA -0.854 57.155 58.000 0.015 0.000 1.359 20 F CB -0.925 38.136 39.000 0.102 0.000 1.097 20 F HN 0.166 nan 8.300 nan 0.000 0.577 21 N N 2.029 120.774 118.700 0.076 0.000 2.416 21 N HA -0.003 4.739 4.740 0.004 0.000 0.246 21 N C -1.336 174.202 175.510 0.046 0.000 1.260 21 N CA -0.949 52.125 53.050 0.041 0.000 0.897 21 N CB 0.151 38.613 38.487 -0.042 0.000 1.110 21 N HN -0.084 nan 8.380 nan 0.000 0.439 22 P HA -0.133 nan 4.420 nan 0.000 0.217 22 P C -0.054 177.260 177.300 0.023 0.000 1.148 22 P CA 1.329 64.450 63.100 0.034 0.000 0.828 22 P CB 0.087 31.800 31.700 0.023 0.000 0.783 26 A N 1.657 124.466 122.820 -0.018 0.000 1.903 26 A HA -0.088 4.235 4.320 0.004 0.000 0.219 26 A C 2.775 180.353 177.584 -0.010 0.000 1.191 26 A CA 3.336 55.397 52.037 0.041 0.000 0.638 26 A CB -0.867 18.150 19.000 0.028 0.000 0.823 26 A HN 1.340 nan 8.150 nan 0.000 0.451 27 S N -1.877 113.799 115.700 -0.040 0.000 2.368 27 S HA -0.229 4.244 4.470 0.004 0.000 0.225 27 S C 1.980 176.542 174.600 -0.063 0.000 1.030 27 S CA 1.541 59.716 58.200 -0.041 0.000 0.999 27 S CB -0.833 62.351 63.200 -0.026 0.000 0.844 27 S HN 0.647 nan 8.310 nan 0.000 0.459 28 Y N 1.534 121.680 120.300 -0.256 0.000 2.133 28 Y HA -0.092 4.461 4.550 0.005 0.000 0.287 28 Y C 2.156 177.870 175.900 -0.311 0.000 1.134 28 Y CA 1.519 59.421 58.100 -0.330 0.000 1.133 28 Y CB -0.740 37.442 38.460 -0.464 0.000 0.987 28 Y HN 0.208 nan 8.280 nan 0.000 0.502 29 Y N 0.476 120.696 120.300 -0.134 0.000 2.224 29 Y HA -0.223 4.329 4.550 0.004 0.000 0.289 29 Y C 2.361 178.096 175.900 -0.275 0.000 1.146 29 Y CA 1.298 59.247 58.100 -0.252 0.000 1.182 29 Y CB -1.138 37.247 38.460 -0.126 0.000 0.983 29 Y HN 0.223 nan 8.280 nan 0.000 0.524 30 N N 0.385 119.056 118.700 -0.049 0.000 2.120 30 N HA -0.143 4.599 4.740 0.004 0.000 0.188 30 N C 1.687 177.100 175.510 -0.161 0.000 1.024 30 N CA 1.306 54.303 53.050 -0.088 0.000 0.852 30 N CB -0.302 38.151 38.487 -0.057 0.000 1.003 30 N HN 0.373 nan 8.380 nan 0.000 0.424 31 K N 0.325 120.591 120.400 -0.223 0.000 2.057 31 K HA -0.013 4.310 4.320 0.004 0.000 0.207 31 K C 1.996 178.360 176.600 -0.393 0.000 1.049 31 K CA 0.693 56.818 56.287 -0.272 0.000 0.931 31 K CB -0.123 32.210 32.500 -0.279 0.000 0.714 31 K HN -0.055 nan 8.250 nan 0.000 0.440 32 V N 1.452 121.008 119.914 -0.597 0.000 2.295 32 V HA -0.267 3.856 4.120 0.004 0.000 0.246 32 V C 2.230 178.069 176.094 -0.426 0.000 1.049 32 V CA 1.703 63.555 62.300 -0.747 0.000 1.024 32 V CB -0.460 30.787 31.823 -0.960 0.000 0.648 32 V HN 0.286 nan 8.190 nan 0.000 0.447 33 R N -0.293 120.033 120.500 -0.291 0.000 2.083 33 R HA -0.232 4.111 4.340 0.004 0.000 0.237 33 R C 2.417 178.620 176.300 -0.162 0.000 1.137 33 R CA 1.988 57.971 56.100 -0.195 0.000 0.951 33 R CB -0.367 29.851 30.300 -0.137 0.000 0.851 33 R HN 0.626 nan 8.270 nan 0.000 0.434 34 E N 0.621 120.729 120.200 -0.153 0.000 2.072 34 E HA -0.202 4.151 4.350 0.004 0.000 0.191 34 E C 1.959 178.503 176.600 -0.093 0.000 0.985 34 E CA 0.870 57.207 56.400 -0.105 0.000 0.801 34 E CB 0.042 29.688 29.700 -0.091 0.000 0.750 34 E HN 0.114 nan 8.360 nan 0.000 0.452 35 L N 0.473 121.611 121.223 -0.141 0.000 2.017 35 L HA -0.162 4.180 4.340 0.004 0.000 0.208 35 L C 2.159 178.966 176.870 -0.105 0.000 1.073 35 L CA 1.287 56.067 54.840 -0.100 0.000 0.745 35 L CB -0.288 41.683 42.059 -0.146 0.000 0.894 35 L HN 0.180 nan 8.230 nan 0.000 0.432 36 L N -0.608 120.459 121.223 -0.260 0.000 2.109 36 L HA -0.129 4.214 4.340 0.004 0.000 0.207 36 L C 2.462 179.323 176.870 -0.016 0.000 1.086 36 L CA 1.477 56.182 54.840 -0.224 0.000 0.760 36 L CB -0.899 40.970 42.059 -0.316 0.000 0.910 36 L HN 0.239 nan 8.230 nan 0.000 0.437 37 K N 0.404 120.777 120.400 -0.044 0.000 2.074 37 K HA -0.214 4.108 4.320 0.004 0.000 0.209 37 K C 1.948 178.564 176.600 0.026 0.000 1.048 37 K CA 1.617 57.895 56.287 -0.013 0.000 0.926 37 K CB -0.078 32.402 32.500 -0.032 0.000 0.713 37 K HN 0.166 nan 8.250 nan 0.000 0.444 38 K N -0.001 120.427 120.400 0.046 0.000 2.280 38 K HA -0.083 4.239 4.320 0.004 0.000 0.202 38 K C 0.844 177.499 176.600 0.091 0.000 1.047 38 K CA 1.101 57.426 56.287 0.063 0.000 0.942 38 K CB 0.143 32.686 32.500 0.071 0.000 0.739 38 K HN 0.190 nan 8.250 nan 0.000 0.457 39 E N 0.264 120.553 120.200 0.147 0.000 2.548 39 E HA 0.002 4.355 4.350 0.004 0.000 0.206 39 E C -0.418 176.264 176.600 0.136 0.000 1.005 39 E CA -0.116 56.383 56.400 0.165 0.000 0.951 39 E CB 0.289 30.164 29.700 0.293 0.000 1.035 39 E HN 0.164 nan 8.360 nan 0.000 0.470 40 N N 0.450 119.203 118.700 0.089 0.000 2.735 40 N HA -0.167 4.575 4.740 0.004 0.000 0.248 40 N C -0.845 174.706 175.510 0.070 0.000 1.083 40 N CA 0.486 53.569 53.050 0.054 0.000 0.703 40 N CB -1.301 37.205 38.487 0.030 0.000 1.005 40 N HN -0.035 nan 8.380 nan 0.000 0.550 44 L N 2.907 124.088 121.223 -0.070 0.000 2.283 44 L HA 0.530 4.872 4.340 0.004 0.000 0.281 44 L C 0.144 176.944 176.870 -0.117 0.000 1.033 44 L CA -0.550 54.278 54.840 -0.020 0.000 0.848 44 L CB 0.800 42.935 42.059 0.127 0.000 1.226 44 L HN 0.325 nan 8.230 nan 0.000 0.429 45 I N 4.937 125.377 120.570 -0.216 0.000 2.359 45 I HA 0.257 4.430 4.170 0.004 0.000 0.294 45 I C -1.339 174.582 176.117 -0.326 0.000 0.987 45 I CA -1.768 59.270 61.300 -0.437 0.000 1.225 45 I CB 2.114 39.703 38.000 -0.684 0.000 1.366 45 I HN 0.331 nan 8.210 nan 0.000 0.466 46 P HA -0.185 nan 4.420 nan 0.000 0.217 46 P C 1.194 178.425 177.300 -0.115 0.000 1.148 46 P CA 1.411 64.445 63.100 -0.110 0.000 0.834 46 P CB 0.016 31.655 31.700 -0.101 0.000 0.783 47 T N -5.957 108.471 114.554 -0.209 0.000 3.107 47 T HA 0.093 4.445 4.350 0.004 0.000 0.249 47 T C 0.377 175.002 174.700 -0.124 0.000 1.096 47 T CA -0.253 61.766 62.100 -0.134 0.000 1.012 47 T CB -0.727 68.081 68.868 -0.099 0.000 0.977 47 T HN -0.077 nan 8.240 nan 0.000 0.527 48 D N 2.838 123.145 120.400 -0.155 0.000 2.458 48 D HA 0.218 4.861 4.640 0.004 0.000 0.243 48 D C 0.237 176.500 176.300 -0.062 0.000 1.146 48 D CA 0.472 54.405 54.000 -0.112 0.000 0.877 48 D CB -0.049 40.679 40.800 -0.120 0.000 1.176 48 D HN 0.321 nan 8.370 nan 0.000 0.461 49 N N 1.123 119.794 118.700 -0.048 0.000 2.714 49 N HA -0.260 4.483 4.740 0.004 0.000 0.252 49 N C -0.626 174.870 175.510 -0.023 0.000 1.014 49 N CA 0.409 53.441 53.050 -0.030 0.000 0.735 49 N CB -0.717 37.757 38.487 -0.023 0.000 0.924 49 N HN 0.537 nan 8.380 nan 0.000 0.540 50 E N 0.353 120.537 120.200 -0.026 0.000 2.366 50 E HA 0.336 4.689 4.350 0.004 0.000 0.266 50 E C 0.599 177.192 176.600 -0.011 0.000 1.015 50 E CA -0.013 56.376 56.400 -0.020 0.000 0.906 50 E CB 0.493 30.181 29.700 -0.021 0.000 0.979 50 E HN 0.438 nan 8.360 nan 0.000 0.443 51 A N 3.045 125.861 122.820 -0.007 0.000 2.267 51 A HA 0.160 4.483 4.320 0.004 0.000 0.271 51 A C 1.129 178.712 177.584 -0.001 0.000 1.131 51 A CA 0.270 52.305 52.037 -0.004 0.000 0.818 51 A CB 0.458 19.457 19.000 -0.002 0.000 1.118 51 A HN 0.833 nan 8.150 nan 0.000 0.501 52 T N -2.367 112.187 114.554 0.001 0.000 3.023 52 T HA 0.192 4.545 4.350 0.004 0.000 0.249 52 T C 0.361 175.063 174.700 0.003 0.000 1.050 52 T CA 0.564 62.666 62.100 0.003 0.000 1.088 52 T CB -0.180 68.690 68.868 0.003 0.000 0.946 52 T HN 0.627 nan 8.240 nan 0.000 0.480 53 E N 0.822 121.023 120.200 0.001 0.000 2.227 53 E HA 0.621 4.974 4.350 0.004 0.000 0.282 53 E C 1.066 177.665 176.600 -0.002 0.000 1.015 53 E CA -0.259 56.142 56.400 0.000 0.000 0.823 53 E CB 1.589 31.289 29.700 -0.000 0.000 1.081 53 E HN 0.280 nan 8.360 nan 0.000 0.396 54 A N 4.189 127.007 122.820 -0.003 0.000 1.903 54 A HA -0.236 4.086 4.320 0.004 0.000 0.219 54 A C 1.910 179.484 177.584 -0.017 0.000 1.191 54 A CA 1.561 53.592 52.037 -0.009 0.000 0.638 54 A CB -0.584 18.410 19.000 -0.011 0.000 0.823 54 A HN 0.696 nan 8.150 nan 0.000 0.451 55 L N -0.798 120.417 121.223 -0.014 0.000 2.131 55 L HA -0.183 4.160 4.340 0.004 0.000 0.210 55 L C 2.029 178.894 176.870 -0.009 0.000 1.092 55 L CA 1.326 56.158 54.840 -0.014 0.000 0.759 55 L CB -0.609 41.446 42.059 -0.007 0.000 0.903 55 L HN 0.339 nan 8.230 nan 0.000 0.435 56 D N 0.215 120.612 120.400 -0.005 0.000 2.123 56 D HA -0.105 4.538 4.640 0.004 0.000 0.200 56 D C 2.306 178.605 176.300 -0.002 0.000 0.976 56 D CA 1.130 55.129 54.000 -0.002 0.000 0.831 56 D CB -0.013 40.786 40.800 -0.001 0.000 0.974 56 D HN 0.281 nan 8.370 nan 0.000 0.469 57 I N 0.776 121.343 120.570 -0.005 0.000 2.163 57 I HA -0.264 3.908 4.170 0.004 0.000 0.243 57 I C 2.646 178.761 176.117 -0.003 0.000 1.085 57 I CA 1.002 62.300 61.300 -0.003 0.000 1.347 57 I CB -0.221 37.777 38.000 -0.004 0.000 1.044 57 I HN -0.063 nan 8.210 nan 0.000 0.408 58 R N 0.729 121.217 120.500 -0.019 0.000 2.073 58 R HA -0.263 4.079 4.340 0.004 0.000 0.234 58 R C 2.402 178.702 176.300 0.000 0.000 1.134 58 R CA 1.843 57.923 56.100 -0.033 0.000 0.952 58 R CB -0.215 30.039 30.300 -0.076 0.000 0.850 58 R HN 0.210 nan 8.270 nan 0.000 0.433 59 Q N 1.004 120.806 119.800 0.003 0.000 2.084 59 Q HA -0.173 4.170 4.340 0.004 0.000 0.202 59 Q C 1.850 177.855 176.000 0.008 0.000 0.978 59 Q CA 2.019 57.830 55.803 0.012 0.000 0.844 59 Q CB -0.095 28.649 28.738 0.009 0.000 0.898 59 Q HN 0.285 nan 8.270 nan 0.000 0.426 60 K N -0.497 119.908 120.400 0.007 0.000 2.097 60 K HA -0.109 4.214 4.320 0.004 0.000 0.206 60 K C 1.778 178.385 176.600 0.012 0.000 1.049 60 K CA 1.344 57.637 56.287 0.009 0.000 0.933 60 K CB -0.059 32.447 32.500 0.010 0.000 0.717 60 K HN 0.281 nan 8.250 nan 0.000 0.442 61 N N 0.627 119.341 118.700 0.023 0.000 2.142 61 N HA -0.118 4.625 4.740 0.004 0.000 0.186 61 N C 1.918 177.361 175.510 -0.111 0.000 1.023 61 N CA 1.255 54.320 53.050 0.025 0.000 0.852 61 N CB -0.057 38.493 38.487 0.106 0.000 0.998 61 N HN 0.211 nan 8.380 nan 0.000 0.424 62 I N 1.067 121.616 120.570 -0.035 0.000 2.226 62 I HA -0.230 3.942 4.170 0.004 0.000 0.245 62 I C 1.568 177.636 176.117 -0.081 0.000 1.100 62 I CA 0.709 61.983 61.300 -0.043 0.000 1.374 62 I CB -0.196 37.832 38.000 0.047 0.000 1.057 62 I HN 0.163 nan 8.210 nan 0.000 0.413 66 K N 1.456 121.805 120.400 -0.084 0.000 2.103 66 K HA -0.161 4.162 4.320 0.004 0.000 0.207 66 K C 0.765 177.366 176.600 0.003 0.000 1.048 66 K CA 1.867 58.136 56.287 -0.031 0.000 0.930 66 K CB -0.044 32.442 32.500 -0.023 0.000 0.716 66 K HN 0.315 nan 8.250 nan 0.000 0.444 67 D N 0.097 120.501 120.400 0.007 0.000 2.348 67 D HA -0.027 4.615 4.640 0.004 0.000 0.211 67 D C 0.864 177.209 176.300 0.075 0.000 0.998 67 D CA 0.243 54.272 54.000 0.047 0.000 0.873 67 D CB -0.283 40.544 40.800 0.046 0.000 0.925 67 D HN 0.294 nan 8.370 nan 0.000 0.524 68 C N 0.012 119.345 119.300 0.054 0.000 2.500 68 C HA 0.328 4.791 4.460 0.004 0.000 0.367 68 C C 1.505 176.535 174.990 0.068 0.000 1.283 68 C CA -0.692 58.365 59.018 0.065 0.000 2.456 68 C CB 1.687 29.470 27.740 0.072 0.000 2.457 68 C HN 0.128 nan 8.230 nan 0.000 0.632 69 D N 0.970 121.381 120.400 0.019 0.000 2.277 69 D HA 0.254 4.897 4.640 0.004 0.000 0.209 69 D C 0.768 177.025 176.300 -0.071 0.000 0.970 69 D CA 1.500 55.430 54.000 -0.117 0.000 0.874 69 D CB 0.520 41.030 40.800 -0.482 0.000 0.982 69 D HN 0.912 nan 8.370 nan 0.000 0.504 70 A N 0.169 122.991 122.820 0.002 0.000 2.606 70 A HA 0.530 4.853 4.320 0.004 0.000 0.293 70 A C -1.235 176.395 177.584 0.076 0.000 1.082 70 A CA -0.555 51.541 52.037 0.099 0.000 0.685 70 A CB 1.715 20.862 19.000 0.246 0.000 1.284 70 A HN -0.107 nan 8.150 nan 0.000 0.408 71 V N 1.636 121.628 119.914 0.131 0.000 2.435 71 V HA 0.442 4.565 4.120 0.004 0.000 0.290 71 V C -0.399 175.778 176.094 0.137 0.000 1.030 71 V CA -0.185 62.221 62.300 0.175 0.000 0.881 71 V CB 1.320 33.273 31.823 0.216 0.000 0.983 71 V HN 0.644 nan 8.190 nan 0.000 0.445 72 I N 4.307 124.949 120.570 0.120 0.000 2.330 72 I HA 0.640 4.812 4.170 0.004 0.000 0.289 72 I C 0.315 176.581 176.117 0.248 0.000 1.001 72 I CA -0.313 61.074 61.300 0.144 0.000 1.193 72 I CB 1.529 39.502 38.000 -0.044 0.000 1.345 72 I HN 0.681 nan 8.210 nan 0.000 0.461 73 A N 4.702 127.651 122.820 0.215 0.000 2.303 73 A HA 0.386 4.708 4.320 0.004 0.000 0.320 73 A C -0.633 176.881 177.584 -0.117 0.000 1.192 73 A CA -0.560 51.530 52.037 0.089 0.000 0.821 73 A CB 0.832 19.853 19.000 0.035 0.000 1.188 73 A HN 0.652 nan 8.150 nan 0.000 0.492 74 D N 3.016 123.251 120.400 -0.275 0.000 2.374 74 D HA 0.239 4.881 4.640 0.004 0.000 0.240 74 D C 0.058 176.061 176.300 -0.496 0.000 1.229 74 D CA 0.075 53.581 54.000 -0.822 0.000 0.895 74 D CB 0.240 40.722 40.800 -0.529 0.000 1.046 74 D HN 0.431 nan 8.370 nan 0.000 0.498 75 L N 2.574 123.517 121.223 -0.468 0.000 2.912 75 L HA 0.175 4.518 4.340 0.004 0.000 0.240 75 L C 0.729 177.539 176.870 -0.100 0.000 1.262 75 L CA -0.348 54.317 54.840 -0.292 0.000 1.058 75 L CB -0.100 41.651 42.059 -0.514 0.000 1.383 75 L HN 0.155 nan 8.230 nan 0.000 0.512 76 S N 1.498 117.120 115.700 -0.130 0.000 2.576 76 S HA 0.132 4.604 4.470 0.004 0.000 0.272 76 S C -2.085 172.572 174.600 0.094 0.000 1.352 76 S CA -0.839 57.373 58.200 0.021 0.000 1.021 76 S CB 0.169 63.376 63.200 0.011 0.000 0.887 76 S HN 0.138 nan 8.310 nan 0.000 0.542 77 P HA 0.049 nan 4.420 nan 0.000 0.262 77 P C -0.937 176.472 177.300 0.183 0.000 1.182 77 P CA 0.296 63.481 63.100 0.142 0.000 0.761 77 P CB -0.014 31.745 31.700 0.098 0.000 0.795 78 F N 4.777 124.726 119.950 -0.002 0.000 2.539 78 F HA 0.349 4.877 4.527 0.003 0.000 0.328 78 F C 0.717 176.496 175.800 -0.035 0.000 1.148 78 F CA -0.798 57.191 58.000 -0.017 0.000 0.940 78 F CB 1.185 40.185 39.000 -0.001 0.000 1.194 78 F HN 0.356 nan 8.300 nan 0.000 0.438 79 R N 3.434 123.585 120.500 -0.582 0.000 3.525 79 R HA -0.138 4.205 4.340 0.004 0.000 0.276 79 R C 0.305 176.448 176.300 -0.262 0.000 1.116 79 R CA 0.813 56.609 56.100 -0.506 0.000 0.745 79 R CB -1.822 28.066 30.300 -0.686 0.000 1.185 79 R HN 1.442 nan 8.270 nan 0.000 0.454 80 G N -1.705 106.963 108.800 -0.221 0.000 2.298 80 G HA2 -0.138 3.824 3.960 0.004 0.000 0.309 80 G HA3 -0.138 3.824 3.960 0.004 0.000 0.309 80 G C -0.096 174.676 174.900 -0.214 0.000 1.279 80 G CA -0.319 44.629 45.100 -0.254 0.000 1.042 80 G HN 0.183 nan 8.290 nan 0.000 0.480 81 H N 1.160 120.190 119.070 -0.068 0.000 2.547 81 H HA 0.132 4.691 4.556 0.004 0.000 0.272 81 H C 0.721 176.108 175.328 0.098 0.000 0.989 81 H CA 1.277 57.284 56.048 -0.069 0.000 1.214 81 H CB 0.317 29.854 29.762 -0.375 0.000 1.389 81 H HN 0.383 nan 8.280 nan 0.000 0.577 82 E N 1.703 122.045 120.200 0.236 0.000 2.301 82 E HA 0.220 4.572 4.350 0.004 0.000 0.275 82 E C -2.236 174.483 176.600 0.198 0.000 1.030 82 E CA -2.142 54.399 56.400 0.236 0.000 0.852 82 E CB 0.950 30.775 29.700 0.208 0.000 1.060 82 E HN 0.131 nan 8.360 nan 0.000 0.401 83 P HA -0.034 nan 4.420 nan 0.000 0.271 83 P C -0.367 177.015 177.300 0.136 0.000 1.244 83 P CA -0.239 62.920 63.100 0.098 0.000 0.793 83 P CB 0.404 32.070 31.700 -0.056 0.000 0.984 84 D N -0.222 120.222 120.400 0.075 0.000 2.425 84 D HA -0.021 4.622 4.640 0.004 0.000 0.247 84 D C 0.621 176.948 176.300 0.045 0.000 1.147 84 D CA 0.064 54.084 54.000 0.033 0.000 0.879 84 D CB 0.149 40.764 40.800 -0.309 0.000 1.179 84 D HN 0.186 nan 8.370 nan 0.000 0.456 85 C N 3.159 122.517 119.300 0.097 0.000 2.422 85 C HA 0.022 4.485 4.460 0.004 0.000 0.279 85 C C 2.492 177.549 174.990 0.113 0.000 1.305 85 C CA 1.055 60.132 59.018 0.097 0.000 1.757 85 C CB -1.190 26.608 27.740 0.097 0.000 1.962 85 C HN 0.874 nan 8.230 nan 0.000 0.499 86 G N -0.071 108.787 108.800 0.096 0.000 2.402 86 G HA2 -0.178 3.785 3.960 0.004 0.000 0.216 86 G HA3 -0.178 3.785 3.960 0.004 0.000 0.216 86 G C 1.687 176.678 174.900 0.152 0.000 1.162 86 G CA 1.577 46.743 45.100 0.110 0.000 0.777 86 G HN 0.497 nan 8.290 nan 0.000 0.539 87 T N 1.780 116.381 114.554 0.077 0.000 2.746 87 T HA -0.010 4.342 4.350 0.004 0.000 0.267 87 T C 2.809 177.554 174.700 0.074 0.000 1.039 87 T CA 1.525 63.660 62.100 0.059 0.000 1.142 87 T CB -0.377 68.462 68.868 -0.048 0.000 0.866 87 T HN 0.367 nan 8.240 nan 0.000 0.444 88 A N 1.132 123.984 122.820 0.054 0.000 1.902 88 A HA -0.051 4.272 4.320 0.004 0.000 0.217 88 A C 2.023 179.659 177.584 0.087 0.000 1.181 88 A CA 1.479 53.537 52.037 0.036 0.000 0.623 88 A CB -1.067 17.951 19.000 0.030 0.000 0.818 88 A HN 0.516 nan 8.150 nan 0.000 0.443 89 F N 0.962 120.917 119.950 0.008 0.000 2.091 89 F HA -0.229 4.299 4.527 0.003 0.000 0.299 89 F C 2.151 177.958 175.800 0.011 0.000 1.103 89 F CA 2.408 60.415 58.000 0.013 0.000 1.228 89 F CB -0.201 38.812 39.000 0.022 0.000 0.984 89 F HN 0.358 nan 8.300 nan 0.000 0.477 90 E N -0.264 120.096 120.200 0.266 0.000 2.106 90 E HA -0.160 4.193 4.350 0.004 0.000 0.192 90 E C 2.274 178.889 176.600 0.025 0.000 0.984 90 E CA 1.380 57.878 56.400 0.164 0.000 0.806 90 E CB -0.296 29.602 29.700 0.331 0.000 0.750 90 E HN 0.300 nan 8.360 nan 0.000 0.458 91 V N 0.804 120.736 119.914 0.031 0.000 2.343 91 V HA -0.228 3.894 4.120 0.004 0.000 0.247 91 V C 2.298 178.354 176.094 -0.062 0.000 1.051 91 V CA 2.039 64.336 62.300 -0.005 0.000 1.036 91 V CB -1.003 30.808 31.823 -0.020 0.000 0.654 91 V HN 0.445 nan 8.190 nan 0.000 0.451 92 G N -1.282 107.447 108.800 -0.118 0.000 2.421 92 G HA2 -0.276 3.687 3.960 0.004 0.000 0.216 92 G HA3 -0.276 3.687 3.960 0.004 0.000 0.216 92 G C 1.775 176.545 174.900 -0.218 0.000 1.171 92 G CA 1.295 46.293 45.100 -0.170 0.000 0.775 92 G HN 0.518 nan 8.290 nan 0.000 0.543 93 C N 0.900 120.006 119.300 -0.325 0.000 2.393 93 C HA 0.044 4.506 4.460 0.004 0.000 0.276 93 C C 3.574 178.475 174.990 -0.148 0.000 1.215 93 C CA 1.189 60.037 59.018 -0.282 0.000 1.743 93 C CB -1.031 26.529 27.740 -0.300 0.000 2.044 93 C HN 0.580 nan 8.230 nan 0.000 0.464 94 A N 0.256 123.013 122.820 -0.105 0.000 1.902 94 A HA 0.038 4.361 4.320 0.004 0.000 0.217 94 A C 2.355 179.922 177.584 -0.029 0.000 1.181 94 A CA 2.211 54.220 52.037 -0.047 0.000 0.623 94 A CB -0.939 18.060 19.000 -0.003 0.000 0.818 94 A HN 0.616 nan 8.150 nan 0.000 0.443 95 A N -0.038 122.758 122.820 -0.040 0.000 1.883 95 A HA 0.102 4.425 4.320 0.004 0.000 0.217 95 A C 2.515 180.078 177.584 -0.034 0.000 1.186 95 A CA 2.289 54.307 52.037 -0.030 0.000 0.624 95 A CB -1.099 17.877 19.000 -0.040 0.000 0.822 95 A HN 1.144 nan 8.150 nan 0.000 0.444 96 A N -0.633 122.152 122.820 -0.057 0.000 1.972 96 A HA 0.050 4.372 4.320 0.004 0.000 0.219 96 A C 1.885 179.448 177.584 -0.035 0.000 1.169 96 A CA 1.356 53.362 52.037 -0.051 0.000 0.635 96 A CB -0.496 18.459 19.000 -0.074 0.000 0.810 96 A HN 0.477 nan 8.150 nan 0.000 0.446 97 L N -1.008 120.195 121.223 -0.034 0.000 2.612 97 L HA 0.081 4.424 4.340 0.004 0.000 0.230 97 L C 0.822 177.696 176.870 0.007 0.000 1.140 97 L CA 0.231 55.061 54.840 -0.016 0.000 0.896 97 L CB -0.457 41.588 42.059 -0.023 0.000 1.065 97 L HN 0.493 nan 8.230 nan 0.000 0.447 98 N N 0.525 119.230 118.700 0.009 0.000 2.735 98 N HA -0.173 4.569 4.740 0.004 0.000 0.248 98 N C 0.004 175.549 175.510 0.058 0.000 1.083 98 N CA 0.671 53.737 53.050 0.028 0.000 0.703 98 N CB -0.408 38.094 38.487 0.025 0.000 1.005 98 N HN 0.156 nan 8.380 nan 0.000 0.550 102 L N 4.236 125.567 121.223 0.180 0.000 2.356 102 L HA 0.890 5.233 4.340 0.004 0.000 0.277 102 L C 0.138 177.174 176.870 0.277 0.000 0.996 102 L CA -0.458 54.526 54.840 0.239 0.000 0.822 102 L CB 2.371 44.547 42.059 0.194 0.000 1.256 102 L HN 0.830 nan 8.230 nan 0.000 0.413 103 T N -0.408 114.365 114.554 0.365 0.000 2.908 103 T HA 0.815 5.167 4.350 0.004 0.000 0.290 103 T C -0.675 174.344 174.700 0.531 0.000 1.034 103 T CA -0.622 61.673 62.100 0.325 0.000 1.010 103 T CB 2.031 71.020 68.868 0.202 0.000 1.068 103 T HN 0.403 nan 8.240 nan 0.000 0.481 104 F N -1.052 119.074 119.950 0.292 0.000 2.643 104 F HA 0.888 5.419 4.527 0.006 0.000 0.314 104 F C -0.758 175.211 175.800 0.282 0.000 1.096 104 F CA -0.907 57.282 58.000 0.314 0.000 0.953 104 F CB 1.817 40.998 39.000 0.301 0.000 1.345 104 F HN 0.857 nan 8.300 nan 0.000 0.468 105 T N -0.413 114.368 114.554 0.378 0.000 2.932 105 T HA 0.358 4.711 4.350 0.004 0.000 0.318 105 T C 0.297 175.182 174.700 0.309 0.000 1.265 105 T CA 0.011 62.253 62.100 0.236 0.000 1.036 105 T CB 1.404 70.438 68.868 0.278 0.000 1.209 105 T HN 1.146 nan 8.240 nan 0.000 0.484 106 S N 1.911 117.757 115.700 0.245 0.000 2.561 106 S HA 0.142 4.615 4.470 0.004 0.000 0.225 106 S C 0.297 174.988 174.600 0.151 0.000 0.977 106 S CA 0.278 58.604 58.200 0.211 0.000 0.926 106 S CB -0.082 63.224 63.200 0.178 0.000 0.769 106 S HN 0.686 nan 8.310 nan 0.000 0.533 107 D N 0.262 120.747 120.400 0.143 0.000 2.386 107 D HA 0.408 5.051 4.640 0.004 0.000 0.247 107 D C -0.025 176.318 176.300 0.072 0.000 1.336 107 D CA -0.396 53.664 54.000 0.100 0.000 0.976 107 D CB 1.159 42.019 40.800 0.101 0.000 1.257 107 D HN -0.119 nan 8.370 nan 0.000 0.570 108 R N 1.331 121.856 120.500 0.042 0.000 2.317 108 R HA 0.261 4.604 4.340 0.004 0.000 0.208 108 R C 0.653 176.915 176.300 -0.064 0.000 0.914 108 R CA -0.101 55.990 56.100 -0.014 0.000 1.060 108 R CB 0.079 30.381 30.300 0.003 0.000 1.015 108 R HN 0.177 nan 8.270 nan 0.000 0.498 109 R N 1.825 122.298 120.500 -0.044 0.000 2.679 109 R HA -0.010 4.333 4.340 0.004 0.000 0.268 109 R C 0.332 176.577 176.300 -0.092 0.000 1.044 109 R CA 0.076 56.138 56.100 -0.062 0.000 1.105 109 R CB 0.152 30.419 30.300 -0.055 0.000 0.989 109 R HN 0.255 nan 8.270 nan 0.000 0.447 113 E N 1.768 121.952 120.200 -0.027 0.000 2.072 113 E HA -0.099 4.254 4.350 0.004 0.000 0.191 113 E C 1.269 177.803 176.600 -0.110 0.000 0.985 113 E CA 1.108 57.476 56.400 -0.053 0.000 0.801 113 E CB 0.149 29.815 29.700 -0.056 0.000 0.750 113 E HN 0.187 nan 8.360 nan 0.000 0.452 114 K N 0.070 120.354 120.400 -0.193 0.000 2.026 114 K HA -0.144 4.179 4.320 0.004 0.000 0.208 114 K C 1.811 178.002 176.600 -0.683 0.000 1.048 114 K CA 1.322 57.288 56.287 -0.535 0.000 0.929 114 K CB -0.148 31.904 32.500 -0.745 0.000 0.713 114 K HN 0.173 nan 8.250 nan 0.000 0.439 115 Y N -0.191 119.925 120.300 -0.306 0.000 2.544 115 Y HA 0.055 4.607 4.550 0.005 0.000 0.286 115 Y C 1.530 177.396 175.900 -0.057 0.000 1.141 115 Y CA 0.720 58.742 58.100 -0.129 0.000 1.299 115 Y CB 0.408 38.836 38.460 -0.052 0.000 1.030 115 Y HN 0.308 nan 8.280 nan 0.000 0.543 116 G N 0.190 109.015 108.800 0.043 0.000 2.153 116 G HA2 -0.248 3.715 3.960 0.004 0.000 0.252 116 G HA3 -0.248 3.715 3.960 0.004 0.000 0.252 116 G C 0.204 175.127 174.900 0.039 0.000 0.994 116 G CA 0.524 45.640 45.100 0.027 0.000 0.698 116 G HN 0.509 nan 8.290 nan 0.000 0.521 117 S N -2.837 112.896 115.700 0.056 0.000 2.615 117 S HA 0.605 5.078 4.470 0.004 0.000 0.268 117 S C 1.036 175.646 174.600 0.016 0.000 1.146 117 S CA 0.591 58.811 58.200 0.033 0.000 0.818 117 S CB 0.649 63.873 63.200 0.040 0.000 1.111 117 S HN 1.475 nan 8.310 nan 0.000 0.465 118 G N 0.222 109.016 108.800 -0.010 0.000 2.920 118 G HA2 0.378 4.341 3.960 0.004 0.000 0.208 118 G HA3 0.378 4.341 3.960 0.004 0.000 0.208 118 G C 0.391 175.260 174.900 -0.050 0.000 1.159 118 G CA 0.884 45.964 45.100 -0.033 0.000 0.784 118 G HN 1.413 nan 8.290 nan 0.000 0.535 119 V N -1.867 118.021 119.914 -0.042 0.000 3.078 119 V HA 0.661 4.783 4.120 0.004 0.000 0.311 119 V C -0.706 175.354 176.094 -0.057 0.000 1.138 119 V CA -1.202 61.060 62.300 -0.064 0.000 1.007 119 V CB 2.033 33.835 31.823 -0.035 0.000 1.045 119 V HN 0.117 nan 8.190 nan 0.000 0.432 120 D N 1.807 122.146 120.400 -0.102 0.000 2.440 120 D HA 0.201 4.843 4.640 0.004 0.000 0.269 120 D C 1.105 177.430 176.300 0.042 0.000 1.249 120 D CA -0.023 53.966 54.000 -0.019 0.000 1.055 120 D CB 0.555 41.296 40.800 -0.098 0.000 1.104 120 D HN 0.813 nan 8.370 nan 0.000 0.561 121 K N -1.305 119.146 120.400 0.085 0.000 2.360 121 K HA -0.103 4.220 4.320 0.004 0.000 0.201 121 K C 0.030 176.649 176.600 0.032 0.000 1.046 121 K CA 1.148 57.471 56.287 0.060 0.000 0.945 121 K CB -0.146 32.395 32.500 0.068 0.000 0.750 121 K HN 0.236 nan 8.250 nan 0.000 0.464 122 D N 0.826 121.239 120.400 0.021 0.000 2.402 122 D HA 0.005 4.648 4.640 0.004 0.000 0.216 122 D C -0.320 175.979 176.300 -0.002 0.000 1.128 122 D CA -0.061 53.945 54.000 0.009 0.000 0.833 122 D CB 0.164 40.969 40.800 0.009 0.000 0.971 122 D HN 0.236 nan 8.370 nan 0.000 0.503 123 N N 0.468 119.165 118.700 -0.006 0.000 2.782 123 N HA -0.175 4.568 4.740 0.004 0.000 0.251 123 N C -0.884 174.610 175.510 -0.026 0.000 1.101 123 N CA 0.322 53.364 53.050 -0.014 0.000 0.764 123 N CB -1.554 36.929 38.487 -0.008 0.000 1.122 123 N HN 0.252 nan 8.380 nan 0.000 0.561 124 L N 0.915 122.115 121.223 -0.040 0.000 2.326 124 L HA 0.353 4.696 4.340 0.004 0.000 0.278 124 L C 1.067 177.886 176.870 -0.085 0.000 1.092 124 L CA -0.700 54.109 54.840 -0.053 0.000 0.810 124 L CB 0.883 42.911 42.059 -0.052 0.000 1.153 124 L HN 0.048 nan 8.230 nan 0.000 0.439 125 R N 1.794 122.256 120.500 -0.064 0.000 2.522 125 R HA 0.196 4.539 4.340 0.004 0.000 0.284 125 R C -0.751 175.485 176.300 -0.106 0.000 1.032 125 R CA -0.281 55.779 56.100 -0.067 0.000 1.049 125 R CB 0.506 30.788 30.300 -0.029 0.000 0.956 125 R HN 0.321 nan 8.270 nan 0.000 0.422 126 V N 3.799 123.638 119.914 -0.125 0.000 2.394 126 V HA 0.079 4.201 4.120 0.004 0.000 0.282 126 V C 0.411 176.483 176.094 -0.037 0.000 1.031 126 V CA -0.594 61.617 62.300 -0.148 0.000 0.881 126 V CB 1.325 33.026 31.823 -0.204 0.000 0.982 126 V HN 0.726 nan 8.190 nan 0.000 0.451 127 E N 2.869 123.089 120.200 0.032 0.000 2.481 127 E HA 0.212 4.564 4.350 0.004 0.000 0.263 127 E C 0.672 177.317 176.600 0.074 0.000 0.992 127 E CA 0.429 56.917 56.400 0.146 0.000 0.938 127 E CB 0.690 30.551 29.700 0.267 0.000 0.933 127 E HN 0.883 nan 8.360 nan 0.000 0.453 128 G N 2.546 111.308 108.800 -0.063 0.000 4.928 128 G HA2 0.325 4.288 3.960 0.004 0.000 0.321 128 G HA3 0.325 4.288 3.960 0.004 0.000 0.321 128 G C -0.445 174.176 174.900 -0.464 0.000 1.455 128 G CA -0.337 44.627 45.100 -0.227 0.000 1.081 128 G HN 0.413 nan 8.290 nan 0.000 0.569 129 F N 0.227 120.143 119.950 -0.057 0.000 2.724 129 F HA 0.311 4.840 4.527 0.004 0.000 0.310 129 F C 1.675 177.404 175.800 -0.118 0.000 1.107 129 F CA -0.174 57.783 58.000 -0.071 0.000 1.218 129 F CB 1.205 40.171 39.000 -0.058 0.000 1.042 129 F HN 0.412 nan 8.300 nan 0.000 0.540 130 G N 1.657 110.450 108.800 -0.012 0.000 2.221 130 G HA2 -0.292 3.671 3.960 0.004 0.000 0.265 130 G HA3 -0.292 3.671 3.960 0.004 0.000 0.265 130 G C -0.253 174.556 174.900 -0.151 0.000 1.041 130 G CA 0.109 45.162 45.100 -0.078 0.000 0.807 130 G HN 0.333 nan 8.290 nan 0.000 0.502 131 L N -0.656 120.475 121.223 -0.152 0.000 2.341 131 L HA 0.517 4.860 4.340 0.004 0.000 0.267 131 L C -1.085 175.596 176.870 -0.315 0.000 1.009 131 L CA -2.498 52.156 54.840 -0.311 0.000 0.819 131 L CB 2.303 44.172 42.059 -0.317 0.000 1.323 131 L HN -0.115 nan 8.230 nan 0.000 0.425 132 P HA 0.011 nan 4.420 nan 0.000 0.236 132 P C -0.512 176.602 177.300 -0.310 0.000 1.177 132 P CA 0.921 63.734 63.100 -0.479 0.000 0.773 132 P CB 0.066 31.401 31.700 -0.608 0.000 0.878 133 F N -3.837 116.142 119.950 0.048 0.000 2.831 133 F HA 0.415 4.944 4.527 0.005 0.000 0.318 133 F C -0.304 175.534 175.800 0.064 0.000 1.174 133 F CA -1.808 56.237 58.000 0.076 0.000 0.918 133 F CB -0.047 38.999 39.000 0.076 0.000 1.364 133 F HN -0.411 nan 8.300 nan 0.000 0.475 134 N N 2.238 121.169 118.700 0.386 0.000 2.217 134 N HA -0.031 4.712 4.740 0.004 0.000 0.268 134 N C -0.259 175.390 175.510 0.231 0.000 1.290 134 N CA 0.050 53.234 53.050 0.223 0.000 0.831 134 N CB 0.444 39.019 38.487 0.146 0.000 1.057 134 N HN 0.740 nan 8.380 nan 0.000 0.481 138 Y N 2.574 122.973 120.300 0.166 0.000 2.335 138 Y HA 0.430 4.983 4.550 0.004 0.000 0.338 138 Y C 0.402 176.340 175.900 0.064 0.000 0.977 138 Y CA -0.745 57.450 58.100 0.158 0.000 1.114 138 Y CB 1.062 39.605 38.460 0.139 0.000 1.182 138 Y HN 0.198 nan 8.280 nan 0.000 0.463 139 D N 2.477 122.593 120.400 -0.473 0.000 2.469 139 D HA 0.250 4.892 4.640 0.004 0.000 0.215 139 D C 1.325 177.307 176.300 -0.530 0.000 1.154 139 D CA 0.459 54.231 54.000 -0.381 0.000 0.832 139 D CB 0.362 41.066 40.800 -0.160 0.000 1.008 139 D HN 0.880 nan 8.370 nan 0.000 0.506 140 G N -0.309 107.824 108.800 -1.112 0.000 2.259 140 G HA2 -0.228 3.735 3.960 0.004 0.000 0.217 140 G HA3 -0.228 3.735 3.960 0.004 0.000 0.217 140 G C 0.121 174.807 174.900 -0.356 0.000 1.001 140 G CA -0.010 44.703 45.100 -0.645 0.000 0.627 140 G HN 0.333 nan 8.290 nan 0.000 0.501 141 V N 2.241 121.958 119.914 -0.329 0.000 2.715 141 V HA 0.376 4.498 4.120 0.004 0.000 0.299 141 V C 1.089 177.056 176.094 -0.212 0.000 1.054 141 V CA 0.066 62.238 62.300 -0.214 0.000 1.077 141 V CB 1.598 33.312 31.823 -0.182 0.000 0.972 141 V HN 0.520 nan 8.190 nan 0.000 0.484 142 E N 3.174 123.191 120.200 -0.305 0.000 2.481 142 E HA 0.011 4.364 4.350 0.004 0.000 0.263 142 E C -0.752 175.483 176.600 -0.608 0.000 0.992 142 E CA -0.354 55.800 56.400 -0.410 0.000 0.938 142 E CB 0.784 30.139 29.700 -0.576 0.000 0.933 142 E HN 0.482 nan 8.360 nan 0.000 0.453 143 V N 6.268 126.022 119.914 -0.268 0.000 2.427 143 V HA 0.105 4.227 4.120 0.004 0.000 0.268 143 V C -0.052 175.926 176.094 -0.194 0.000 1.046 143 V CA -0.037 62.197 62.300 -0.110 0.000 0.970 143 V CB -0.417 31.439 31.823 0.056 0.000 1.001 143 V HN 0.468 nan 8.190 nan 0.000 0.476 144 F N 3.260 123.326 119.950 0.194 0.000 2.375 144 F HA 0.308 4.837 4.527 0.004 0.000 0.313 144 F C 1.303 177.252 175.800 0.249 0.000 1.176 144 F CA -0.723 57.387 58.000 0.184 0.000 1.142 144 F CB 0.556 39.650 39.000 0.157 0.000 1.275 144 F HN 0.643 nan 8.300 nan 0.000 0.544 145 D N -1.834 118.800 120.400 0.389 0.000 2.369 145 D HA 0.146 4.789 4.640 0.004 0.000 0.211 145 D C -0.224 176.258 176.300 0.304 0.000 1.077 145 D CA 0.128 54.316 54.000 0.313 0.000 0.842 145 D CB -0.066 40.856 40.800 0.202 0.000 0.947 145 D HN 0.363 nan 8.370 nan 0.000 0.509 146 S N -2.095 113.711 115.700 0.176 0.000 2.587 146 S HA 0.313 4.785 4.470 0.004 0.000 0.269 146 S C 0.076 174.201 174.600 -0.791 0.000 1.154 146 S CA -0.975 57.090 58.200 -0.226 0.000 0.824 146 S CB 0.204 63.369 63.200 -0.058 0.000 1.118 146 S HN -0.103 nan 8.310 nan 0.000 0.462 147 F N 1.511 120.638 119.950 -1.372 0.000 2.095 147 F HA -0.045 4.484 4.527 0.004 0.000 0.298 147 F C 2.410 177.990 175.800 -0.367 0.000 1.104 147 F CA 2.416 59.851 58.000 -0.942 0.000 1.232 147 F CB -0.177 38.469 39.000 -0.589 0.000 0.987 147 F HN 0.958 nan 8.300 nan 0.000 0.475 148 E N -0.468 119.698 120.200 -0.056 0.000 2.077 148 E HA -0.190 4.163 4.350 0.004 0.000 0.193 148 E C 2.199 178.766 176.600 -0.055 0.000 0.989 148 E CA 1.530 57.954 56.400 0.039 0.000 0.800 148 E CB -0.198 29.551 29.700 0.082 0.000 0.746 148 E HN 0.400 nan 8.360 nan 0.000 0.452 149 S N 0.161 115.798 115.700 -0.106 0.000 2.383 149 S HA -0.111 4.362 4.470 0.004 0.000 0.227 149 S C 1.987 176.306 174.600 -0.468 0.000 1.026 149 S CA 0.834 58.969 58.200 -0.109 0.000 0.981 149 S CB -0.176 63.075 63.200 0.086 0.000 0.818 149 S HN 0.485 nan 8.310 nan 0.000 0.472 150 A N 0.984 123.404 122.820 -0.667 0.000 1.902 150 A HA -0.066 4.256 4.320 0.004 0.000 0.217 150 A C 1.876 179.170 177.584 -0.482 0.000 1.181 150 A CA 1.297 52.721 52.037 -1.022 0.000 0.623 150 A CB -0.805 17.885 19.000 -0.516 0.000 0.818 150 A HN 0.484 nan 8.150 nan 0.000 0.443 151 F N 0.868 120.491 119.950 -0.546 0.000 2.171 151 F HA -0.091 4.438 4.527 0.004 0.000 0.300 151 F C 2.031 177.782 175.800 -0.082 0.000 1.090 151 F CA 1.734 59.536 58.000 -0.330 0.000 1.293 151 F CB -0.262 38.519 39.000 -0.366 0.000 1.013 151 F HN 0.154 nan 8.300 nan 0.000 0.486 152 K N -1.166 119.116 120.400 -0.196 0.000 2.057 152 K HA -0.256 4.066 4.320 0.004 0.000 0.207 152 K C 2.076 178.596 176.600 -0.135 0.000 1.049 152 K CA 1.870 58.037 56.287 -0.200 0.000 0.931 152 K CB -0.721 31.726 32.500 -0.090 0.000 0.714 152 K HN 0.397 nan 8.250 nan 0.000 0.440 153 Y N 0.589 120.750 120.300 -0.232 0.000 2.181 153 Y HA -0.283 4.269 4.550 0.005 0.000 0.288 153 Y C 2.080 177.950 175.900 -0.050 0.000 1.146 153 Y CA 1.456 59.487 58.100 -0.114 0.000 1.164 153 Y CB -0.277 38.104 38.460 -0.132 0.000 0.982 153 Y HN 0.033 nan 8.280 nan 0.000 0.515 154 F N 0.407 120.355 119.950 -0.003 0.000 2.095 154 F HA -0.282 4.248 4.527 0.004 0.000 0.298 154 F C 1.841 177.572 175.800 -0.115 0.000 1.104 154 F CA 1.936 59.935 58.000 -0.002 0.000 1.232 154 F CB -0.607 38.397 39.000 0.007 0.000 0.987 154 F HN 0.032 nan 8.300 nan 0.000 0.475 155 L N -0.144 120.943 121.223 -0.228 0.000 2.131 155 L HA -0.176 4.167 4.340 0.004 0.000 0.210 155 L C 2.692 179.389 176.870 -0.289 0.000 1.092 155 L CA 1.075 55.728 54.840 -0.313 0.000 0.759 155 L CB -1.064 40.774 42.059 -0.369 0.000 0.903 155 L HN 0.290 nan 8.230 nan 0.000 0.435 156 A N -0.580 122.068 122.820 -0.286 0.000 2.016 156 A HA -0.064 4.258 4.320 0.004 0.000 0.217 156 A C 1.856 179.252 177.584 -0.313 0.000 1.162 156 A CA 1.069 52.945 52.037 -0.269 0.000 0.662 156 A CB -0.159 18.688 19.000 -0.256 0.000 0.812 156 A HN 0.427 nan 8.150 nan 0.000 0.450 157 N N -2.440 116.025 118.700 -0.392 0.000 2.184 157 N HA 0.186 4.929 4.740 0.004 0.000 0.206 157 N C -0.979 174.373 175.510 -0.263 0.000 1.151 157 N CA 0.131 52.969 53.050 -0.355 0.000 0.878 157 N CB 0.781 38.962 38.487 -0.511 0.000 1.014 157 N HN 0.406 nan 8.380 nan 0.000 0.512 158 F N 3.110 122.752 119.950 -0.513 0.000 2.769 158 F HA 0.363 4.893 4.527 0.004 0.000 0.358 158 F C -2.390 173.128 175.800 -0.470 0.000 1.285 158 F CA -1.738 55.942 58.000 -0.533 0.000 1.199 158 F CB 1.464 39.942 39.000 -0.871 0.000 1.558 158 F HN -0.152 nan 8.300 nan 0.000 0.583 159 P HA 0.266 nan 4.420 nan 0.000 0.276 159 P C -0.275 177.025 177.300 0.001 0.000 1.261 159 P CA -0.158 62.880 63.100 -0.103 0.000 0.800 159 P CB 1.448 33.071 31.700 -0.129 0.000 1.066 160 S N 0.000 115.719 115.700 0.032 0.000 2.498 160 S HA 0.000 4.473 4.470 0.004 0.000 0.327 160 S CA 0.000 58.248 58.200 0.081 0.000 1.107 160 S CB 0.000 63.242 63.200 0.070 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517