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 2f67_1_A 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 0.000 175.338 175.328 0.017 0.000 0.993 3 H CA 0.000 56.080 56.048 0.054 0.000 1.023 3 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 4 H N 0.417 119.714 119.070 0.379 0.000 2.527 4 H HA -0.193 4.319 4.556 -0.073 0.000 0.321 4 H C -0.174 175.222 175.328 0.113 0.000 1.092 4 H CA 1.107 57.268 56.048 0.188 0.000 1.118 4 H CB -1.335 28.476 29.762 0.081 0.000 1.536 4 H HN 0.330 nan 8.280 nan 0.000 0.407 5 H N -0.075 119.098 119.070 0.172 0.000 2.690 5 H HA 0.081 4.598 4.556 -0.064 0.000 0.365 5 H C 1.044 176.488 175.328 0.193 0.000 1.142 5 H CA -0.081 56.064 56.048 0.161 0.000 1.417 5 H CB 0.475 30.305 29.762 0.114 0.000 1.446 5 H HN 0.463 nan 8.280 nan 0.000 0.599 6 H N 1.901 121.112 119.070 0.235 0.000 3.001 6 H HA -0.056 4.452 4.556 -0.079 0.000 0.334 6 H C -0.671 174.801 175.328 0.241 0.000 1.034 6 H CA 0.279 56.446 56.048 0.199 0.000 1.420 6 H CB 0.280 30.128 29.762 0.143 0.000 1.405 6 H HN 0.699 nan 8.280 nan 0.000 0.593 7 H N 3.644 122.413 119.070 -0.502 0.000 2.539 7 H HA 0.169 4.680 4.556 -0.074 0.000 0.332 7 H C -0.462 174.621 175.328 -0.409 0.000 1.031 7 H CA -0.665 55.210 56.048 -0.288 0.000 1.206 7 H CB 0.376 30.067 29.762 -0.117 0.000 1.446 7 H HN 0.755 nan 8.280 nan 0.000 0.496 11 K N 2.527 122.899 120.400 -0.047 0.000 2.443 11 K HA 0.587 4.862 4.320 -0.075 0.000 0.252 11 K C -0.907 175.626 176.600 -0.112 0.000 0.933 11 K CA -0.623 55.626 56.287 -0.062 0.000 0.792 11 K CB 2.363 34.859 32.500 -0.007 0.000 1.185 11 K HN 0.351 nan 8.250 nan 0.000 0.425 12 I N 2.720 123.205 120.570 -0.141 0.000 2.436 12 I HA 0.208 4.333 4.170 -0.075 0.000 0.289 12 I C -0.938 175.181 176.117 0.003 0.000 1.010 12 I CA -1.110 60.101 61.300 -0.147 0.000 1.098 12 I CB 1.173 38.981 38.000 -0.319 0.000 1.266 12 I HN 0.576 nan 8.210 nan 0.000 0.434 13 Y N 7.455 127.730 120.300 -0.042 0.000 2.402 13 Y HA 0.309 4.813 4.550 -0.076 0.000 0.333 13 Y C -0.064 175.872 175.900 0.059 0.000 1.076 13 Y CA -0.397 57.703 58.100 -0.000 0.000 1.299 13 Y CB 0.625 39.092 38.460 0.011 0.000 1.197 13 Y HN 0.301 nan 8.280 nan 0.000 0.517 14 I N 7.473 127.747 120.570 -0.495 0.000 2.316 14 I HA 0.300 4.426 4.170 -0.075 0.000 0.286 14 I C 0.265 176.172 176.117 -0.350 0.000 1.107 14 I CA -0.541 60.644 61.300 -0.192 0.000 1.219 14 I CB -0.702 37.273 38.000 -0.041 0.000 1.455 14 I HN 0.703 nan 8.210 nan 0.000 0.498 15 A N 4.080 126.766 122.820 -0.223 0.000 2.331 15 A HA 0.880 5.155 4.320 -0.075 0.000 0.283 15 A C 0.581 178.146 177.584 -0.030 0.000 1.142 15 A CA 0.123 52.087 52.037 -0.121 0.000 0.812 15 A CB 0.838 19.921 19.000 0.137 0.000 1.074 15 A HN 0.911 nan 8.150 nan 0.000 0.497 16 G N 1.488 110.228 108.800 -0.100 0.000 2.350 16 G HA2 0.368 4.283 3.960 -0.075 0.000 0.305 16 G HA3 0.368 4.283 3.960 -0.075 0.000 0.305 16 G C -2.815 171.894 174.900 -0.319 0.000 1.479 16 G CA -0.033 44.947 45.100 -0.201 0.000 0.949 16 G HN 0.441 nan 8.290 nan 0.000 0.651 17 P HA 0.172 nan 4.420 nan 0.000 0.249 17 P C 1.588 178.637 177.300 -0.417 0.000 1.241 17 P CA 0.890 63.717 63.100 -0.454 0.000 0.781 17 P CB 0.382 31.706 31.700 -0.628 0.000 1.088 18 A N 0.624 123.133 122.820 -0.518 0.000 1.986 18 A HA -0.172 4.103 4.320 -0.075 0.000 0.220 18 A C 2.266 179.578 177.584 -0.453 0.000 1.171 18 A CA 1.655 53.355 52.037 -0.562 0.000 0.640 18 A CB -1.688 16.733 19.000 -0.965 0.000 0.811 18 A HN 0.189 nan 8.150 nan 0.000 0.451 19 V N -1.117 118.497 119.914 -0.500 0.000 2.546 19 V HA -0.226 3.850 4.120 -0.075 0.000 0.254 19 V C 1.761 177.599 176.094 -0.428 0.000 1.076 19 V CA 2.170 64.201 62.300 -0.448 0.000 1.087 19 V CB -0.756 30.736 31.823 -0.551 0.000 0.674 19 V HN 0.556 nan 8.190 nan 0.000 0.470 20 F N -0.104 119.810 119.950 -0.061 0.000 2.765 20 F HA 0.338 4.820 4.527 -0.074 0.000 0.302 20 F C 1.089 176.904 175.800 0.024 0.000 1.111 20 F CA -0.892 57.116 58.000 0.014 0.000 1.359 20 F CB -0.961 38.097 39.000 0.096 0.000 1.097 20 F HN 0.157 nan 8.300 nan 0.000 0.577 21 N N 2.174 120.922 118.700 0.080 0.000 2.374 21 N HA -0.014 4.681 4.740 -0.075 0.000 0.241 21 N C -1.315 174.223 175.510 0.047 0.000 1.262 21 N CA -0.899 52.177 53.050 0.043 0.000 0.880 21 N CB 0.123 38.587 38.487 -0.038 0.000 1.105 21 N HN -0.077 nan 8.380 nan 0.000 0.438 22 P HA -0.139 nan 4.420 nan 0.000 0.217 22 P C -0.014 177.300 177.300 0.024 0.000 1.151 22 P CA 1.363 64.484 63.100 0.034 0.000 0.849 22 P CB 0.077 31.791 31.700 0.023 0.000 0.787 26 A N 1.676 124.480 122.820 -0.027 0.000 1.884 26 A HA -0.083 4.192 4.320 -0.075 0.000 0.219 26 A C 2.786 180.362 177.584 -0.014 0.000 1.197 26 A CA 3.307 55.366 52.037 0.036 0.000 0.637 26 A CB -0.901 18.115 19.000 0.027 0.000 0.827 26 A HN 1.326 nan 8.150 nan 0.000 0.450 27 S N -1.766 113.909 115.700 -0.041 0.000 2.368 27 S HA -0.248 4.178 4.470 -0.075 0.000 0.225 27 S C 1.968 176.528 174.600 -0.067 0.000 1.030 27 S CA 1.590 59.764 58.200 -0.042 0.000 0.999 27 S CB -0.860 62.324 63.200 -0.026 0.000 0.844 27 S HN 0.651 nan 8.310 nan 0.000 0.459 28 Y N 1.603 121.751 120.300 -0.254 0.000 2.133 28 Y HA -0.107 4.398 4.550 -0.075 0.000 0.287 28 Y C 2.200 177.913 175.900 -0.311 0.000 1.134 28 Y CA 1.529 59.432 58.100 -0.329 0.000 1.133 28 Y CB -0.753 37.432 38.460 -0.460 0.000 0.987 28 Y HN 0.195 nan 8.280 nan 0.000 0.502 29 Y N 0.548 120.769 120.300 -0.133 0.000 2.224 29 Y HA -0.235 4.270 4.550 -0.075 0.000 0.289 29 Y C 2.359 178.091 175.900 -0.279 0.000 1.146 29 Y CA 1.325 59.274 58.100 -0.251 0.000 1.182 29 Y CB -1.149 37.237 38.460 -0.124 0.000 0.983 29 Y HN 0.234 nan 8.280 nan 0.000 0.524 30 N N 0.383 119.051 118.700 -0.052 0.000 2.120 30 N HA -0.143 4.552 4.740 -0.075 0.000 0.188 30 N C 1.685 177.094 175.510 -0.169 0.000 1.024 30 N CA 1.298 54.292 53.050 -0.092 0.000 0.852 30 N CB -0.310 38.142 38.487 -0.060 0.000 1.003 30 N HN 0.379 nan 8.380 nan 0.000 0.424 31 K N 0.346 120.605 120.400 -0.235 0.000 2.057 31 K HA -0.019 4.257 4.320 -0.075 0.000 0.207 31 K C 1.994 178.354 176.600 -0.401 0.000 1.049 31 K CA 0.701 56.818 56.287 -0.283 0.000 0.931 31 K CB -0.121 32.200 32.500 -0.299 0.000 0.714 31 K HN -0.050 nan 8.250 nan 0.000 0.440 32 V N 1.419 120.971 119.914 -0.603 0.000 2.295 32 V HA -0.256 3.819 4.120 -0.075 0.000 0.246 32 V C 2.236 178.077 176.094 -0.422 0.000 1.049 32 V CA 1.674 63.524 62.300 -0.750 0.000 1.024 32 V CB -0.441 30.811 31.823 -0.951 0.000 0.648 32 V HN 0.283 nan 8.190 nan 0.000 0.447 33 R N -0.261 120.065 120.500 -0.290 0.000 2.083 33 R HA -0.232 4.063 4.340 -0.075 0.000 0.237 33 R C 2.413 178.617 176.300 -0.160 0.000 1.137 33 R CA 1.995 57.979 56.100 -0.193 0.000 0.951 33 R CB -0.378 29.840 30.300 -0.135 0.000 0.851 33 R HN 0.625 nan 8.270 nan 0.000 0.434 34 E N 0.655 120.765 120.200 -0.151 0.000 2.077 34 E HA -0.208 4.097 4.350 -0.075 0.000 0.193 34 E C 1.961 178.506 176.600 -0.093 0.000 0.989 34 E CA 0.900 57.239 56.400 -0.103 0.000 0.800 34 E CB 0.036 29.682 29.700 -0.090 0.000 0.746 34 E HN 0.120 nan 8.360 nan 0.000 0.452 35 L N 0.419 121.558 121.223 -0.141 0.000 2.017 35 L HA -0.162 4.133 4.340 -0.075 0.000 0.208 35 L C 2.162 178.960 176.870 -0.119 0.000 1.073 35 L CA 1.267 56.043 54.840 -0.106 0.000 0.745 35 L CB -0.266 41.701 42.059 -0.154 0.000 0.894 35 L HN 0.184 nan 8.230 nan 0.000 0.432 36 L N -0.668 120.395 121.223 -0.266 0.000 2.156 36 L HA -0.124 4.171 4.340 -0.075 0.000 0.208 36 L C 2.438 179.298 176.870 -0.016 0.000 1.095 36 L CA 1.379 56.086 54.840 -0.222 0.000 0.770 36 L CB -0.883 40.992 42.059 -0.308 0.000 0.914 36 L HN 0.221 nan 8.230 nan 0.000 0.439 37 K N 0.403 120.779 120.400 -0.040 0.000 2.074 37 K HA -0.206 4.069 4.320 -0.075 0.000 0.209 37 K C 1.960 178.581 176.600 0.035 0.000 1.048 37 K CA 1.573 57.856 56.287 -0.007 0.000 0.926 37 K CB -0.064 32.420 32.500 -0.026 0.000 0.713 37 K HN 0.165 nan 8.250 nan 0.000 0.444 38 K N 0.004 120.437 120.400 0.054 0.000 2.280 38 K HA -0.091 4.184 4.320 -0.075 0.000 0.202 38 K C 0.857 177.520 176.600 0.105 0.000 1.047 38 K CA 1.158 57.489 56.287 0.074 0.000 0.942 38 K CB 0.129 32.678 32.500 0.083 0.000 0.739 38 K HN 0.177 nan 8.250 nan 0.000 0.457 39 E N 0.241 120.537 120.200 0.161 0.000 2.548 39 E HA 0.002 4.307 4.350 -0.075 0.000 0.206 39 E C -0.432 176.268 176.600 0.166 0.000 1.005 39 E CA -0.118 56.394 56.400 0.186 0.000 0.951 39 E CB 0.283 30.168 29.700 0.310 0.000 1.035 39 E HN 0.170 nan 8.360 nan 0.000 0.470 40 N N 0.454 119.224 118.700 0.117 0.000 2.735 40 N HA -0.168 4.527 4.740 -0.075 0.000 0.248 40 N C -0.858 174.716 175.510 0.106 0.000 1.083 40 N CA 0.470 53.575 53.050 0.092 0.000 0.703 40 N CB -1.304 37.236 38.487 0.089 0.000 1.005 40 N HN -0.035 nan 8.380 nan 0.000 0.550 44 L N 3.058 124.237 121.223 -0.073 0.000 2.264 44 L HA 0.522 4.818 4.340 -0.075 0.000 0.287 44 L C 0.178 176.964 176.870 -0.141 0.000 1.039 44 L CA -0.520 54.303 54.840 -0.028 0.000 0.829 44 L CB 0.666 42.799 42.059 0.124 0.000 1.211 44 L HN 0.333 nan 8.230 nan 0.000 0.427 45 I N 5.102 125.534 120.570 -0.231 0.000 2.336 45 I HA 0.251 4.376 4.170 -0.075 0.000 0.292 45 I C -1.332 174.579 176.117 -0.344 0.000 0.991 45 I CA -1.789 59.239 61.300 -0.453 0.000 1.227 45 I CB 2.105 39.691 38.000 -0.690 0.000 1.366 45 I HN 0.338 nan 8.210 nan 0.000 0.466 46 P HA -0.188 nan 4.420 nan 0.000 0.217 46 P C 1.180 178.409 177.300 -0.118 0.000 1.148 46 P CA 1.431 64.457 63.100 -0.123 0.000 0.834 46 P CB 0.009 31.643 31.700 -0.110 0.000 0.783 47 T N -5.987 108.441 114.554 -0.210 0.000 3.107 47 T HA 0.097 4.402 4.350 -0.075 0.000 0.249 47 T C 0.368 174.996 174.700 -0.120 0.000 1.096 47 T CA -0.257 61.766 62.100 -0.129 0.000 1.012 47 T CB -0.689 68.125 68.868 -0.090 0.000 0.977 47 T HN -0.070 nan 8.240 nan 0.000 0.527 48 D N 2.841 123.151 120.400 -0.151 0.000 2.458 48 D HA 0.229 4.824 4.640 -0.075 0.000 0.243 48 D C 0.280 176.544 176.300 -0.060 0.000 1.146 48 D CA 0.437 54.371 54.000 -0.110 0.000 0.877 48 D CB -0.006 40.723 40.800 -0.118 0.000 1.176 48 D HN 0.304 nan 8.370 nan 0.000 0.461 49 N N 0.917 119.589 118.700 -0.046 0.000 2.716 49 N HA -0.260 4.435 4.740 -0.075 0.000 0.250 49 N C -0.577 174.921 175.510 -0.021 0.000 1.033 49 N CA 0.448 53.481 53.050 -0.028 0.000 0.727 49 N CB -0.795 37.680 38.487 -0.021 0.000 0.950 49 N HN 0.551 nan 8.380 nan 0.000 0.541 50 E N 0.339 120.525 120.200 -0.024 0.000 2.417 50 E HA 0.293 4.598 4.350 -0.075 0.000 0.261 50 E C 0.633 177.228 176.600 -0.008 0.000 1.000 50 E CA 0.114 56.504 56.400 -0.017 0.000 0.919 50 E CB 0.461 30.150 29.700 -0.018 0.000 0.955 50 E HN 0.426 nan 8.360 nan 0.000 0.455 51 A N 3.099 125.917 122.820 -0.005 0.000 2.267 51 A HA 0.155 4.430 4.320 -0.075 0.000 0.271 51 A C 1.133 178.718 177.584 0.001 0.000 1.131 51 A CA 0.275 52.312 52.037 -0.002 0.000 0.818 51 A CB 0.477 19.476 19.000 -0.001 0.000 1.118 51 A HN 0.835 nan 8.150 nan 0.000 0.501 52 T N -2.403 112.152 114.554 0.002 0.000 3.015 52 T HA 0.195 4.500 4.350 -0.075 0.000 0.250 52 T C 0.334 175.037 174.700 0.004 0.000 1.057 52 T CA 0.547 62.650 62.100 0.004 0.000 1.066 52 T CB -0.181 68.689 68.868 0.004 0.000 0.959 52 T HN 0.630 nan 8.240 nan 0.000 0.488 53 E N 0.825 121.027 120.200 0.002 0.000 2.197 53 E HA 0.625 4.930 4.350 -0.075 0.000 0.281 53 E C 1.028 177.628 176.600 -0.001 0.000 0.995 53 E CA -0.273 56.128 56.400 0.001 0.000 0.808 53 E CB 1.638 31.339 29.700 0.000 0.000 1.093 53 E HN 0.275 nan 8.360 nan 0.000 0.394 54 A N 4.125 126.943 122.820 -0.002 0.000 1.892 54 A HA -0.225 4.051 4.320 -0.075 0.000 0.218 54 A C 1.923 179.498 177.584 -0.015 0.000 1.188 54 A CA 1.496 53.528 52.037 -0.008 0.000 0.631 54 A CB -0.550 18.444 19.000 -0.011 0.000 0.822 54 A HN 0.692 nan 8.150 nan 0.000 0.447 55 L N -0.757 120.458 121.223 -0.013 0.000 2.131 55 L HA -0.185 4.111 4.340 -0.075 0.000 0.210 55 L C 1.992 178.858 176.870 -0.007 0.000 1.092 55 L CA 1.329 56.161 54.840 -0.013 0.000 0.759 55 L CB -0.582 41.473 42.059 -0.007 0.000 0.903 55 L HN 0.340 nan 8.230 nan 0.000 0.435 56 D N 0.136 120.534 120.400 -0.004 0.000 2.123 56 D HA -0.101 4.494 4.640 -0.075 0.000 0.200 56 D C 2.302 178.602 176.300 0.000 0.000 0.976 56 D CA 1.088 55.088 54.000 -0.000 0.000 0.831 56 D CB 0.000 40.800 40.800 0.000 0.000 0.974 56 D HN 0.274 nan 8.370 nan 0.000 0.469 57 I N 0.760 121.329 120.570 -0.002 0.000 2.163 57 I HA -0.266 3.859 4.170 -0.075 0.000 0.243 57 I C 2.644 178.762 176.117 0.001 0.000 1.085 57 I CA 0.999 62.299 61.300 0.000 0.000 1.347 57 I CB -0.219 37.781 38.000 -0.000 0.000 1.044 57 I HN -0.061 nan 8.210 nan 0.000 0.408 58 R N 0.713 121.204 120.500 -0.015 0.000 2.083 58 R HA -0.271 4.024 4.340 -0.075 0.000 0.237 58 R C 2.402 178.705 176.300 0.006 0.000 1.137 58 R CA 1.909 57.993 56.100 -0.027 0.000 0.951 58 R CB -0.220 30.038 30.300 -0.070 0.000 0.851 58 R HN 0.212 nan 8.270 nan 0.000 0.434 59 Q N 0.689 120.494 119.800 0.007 0.000 2.124 59 Q HA -0.122 4.174 4.340 -0.075 0.000 0.202 59 Q C 1.737 177.744 176.000 0.012 0.000 0.977 59 Q CA 1.726 57.538 55.803 0.015 0.000 0.850 59 Q CB 0.070 28.814 28.738 0.011 0.000 0.901 59 Q HN 0.173 nan 8.270 nan 0.000 0.429 60 K N 0.112 120.519 120.400 0.011 0.000 2.097 60 K HA -0.049 4.226 4.320 -0.075 0.000 0.205 60 K C 1.756 178.368 176.600 0.018 0.000 1.050 60 K CA 1.050 57.345 56.287 0.013 0.000 0.938 60 K CB -0.266 32.242 32.500 0.013 0.000 0.718 60 K HN 0.378 nan 8.250 nan 0.000 0.442 61 N N 0.969 119.688 118.700 0.032 0.000 2.142 61 N HA -0.070 4.625 4.740 -0.075 0.000 0.186 61 N C 2.058 177.506 175.510 -0.103 0.000 1.023 61 N CA 0.857 53.929 53.050 0.038 0.000 0.852 61 N CB -0.080 38.478 38.487 0.118 0.000 0.998 61 N HN 0.145 nan 8.380 nan 0.000 0.424 62 I N 1.109 121.661 120.570 -0.030 0.000 2.208 62 I HA -0.240 3.885 4.170 -0.075 0.000 0.245 62 I C 1.581 177.650 176.117 -0.080 0.000 1.097 62 I CA 0.778 62.054 61.300 -0.041 0.000 1.363 62 I CB -0.204 37.823 38.000 0.045 0.000 1.051 62 I HN 0.172 nan 8.210 nan 0.000 0.413 66 K N 1.471 121.818 120.400 -0.089 0.000 2.152 66 K HA -0.146 4.130 4.320 -0.075 0.000 0.206 66 K C 0.771 177.368 176.600 -0.004 0.000 1.048 66 K CA 1.805 58.070 56.287 -0.037 0.000 0.933 66 K CB -0.034 32.450 32.500 -0.028 0.000 0.721 66 K HN 0.307 nan 8.250 nan 0.000 0.447 67 D N 0.171 120.572 120.400 0.002 0.000 2.348 67 D HA -0.032 4.563 4.640 -0.075 0.000 0.211 67 D C 0.898 177.237 176.300 0.065 0.000 0.998 67 D CA 0.262 54.285 54.000 0.040 0.000 0.873 67 D CB -0.302 40.523 40.800 0.041 0.000 0.925 67 D HN 0.294 nan 8.370 nan 0.000 0.524 68 C N 0.014 119.342 119.300 0.046 0.000 2.500 68 C HA 0.338 4.753 4.460 -0.075 0.000 0.367 68 C C 1.459 176.483 174.990 0.057 0.000 1.283 68 C CA -0.682 58.370 59.018 0.057 0.000 2.456 68 C CB 1.672 29.453 27.740 0.069 0.000 2.457 68 C HN 0.110 nan 8.230 nan 0.000 0.632 69 D N 0.894 121.297 120.400 0.005 0.000 2.301 69 D HA 0.273 4.868 4.640 -0.075 0.000 0.206 69 D C 0.732 177.006 176.300 -0.044 0.000 0.979 69 D CA 1.383 55.311 54.000 -0.121 0.000 0.874 69 D CB 0.558 41.024 40.800 -0.557 0.000 0.968 69 D HN 0.917 nan 8.370 nan 0.000 0.510 70 A N 0.172 123.004 122.820 0.020 0.000 2.606 70 A HA 0.541 4.816 4.320 -0.075 0.000 0.293 70 A C -1.227 176.409 177.584 0.087 0.000 1.082 70 A CA -0.556 51.549 52.037 0.114 0.000 0.685 70 A CB 1.725 20.877 19.000 0.254 0.000 1.284 70 A HN -0.110 nan 8.150 nan 0.000 0.408 71 V N 1.778 121.774 119.914 0.136 0.000 2.435 71 V HA 0.447 4.522 4.120 -0.075 0.000 0.290 71 V C -0.404 175.776 176.094 0.144 0.000 1.030 71 V CA -0.193 62.216 62.300 0.181 0.000 0.881 71 V CB 1.343 33.295 31.823 0.216 0.000 0.983 71 V HN 0.654 nan 8.190 nan 0.000 0.445 72 I N 4.294 124.943 120.570 0.131 0.000 2.330 72 I HA 0.649 4.774 4.170 -0.075 0.000 0.289 72 I C 0.297 176.567 176.117 0.255 0.000 1.001 72 I CA -0.318 61.073 61.300 0.152 0.000 1.193 72 I CB 1.545 39.523 38.000 -0.037 0.000 1.345 72 I HN 0.681 nan 8.210 nan 0.000 0.461 73 A N 4.688 127.637 122.820 0.215 0.000 2.303 73 A HA 0.391 4.667 4.320 -0.075 0.000 0.320 73 A C -0.654 176.859 177.584 -0.117 0.000 1.192 73 A CA -0.565 51.526 52.037 0.089 0.000 0.821 73 A CB 0.861 19.882 19.000 0.035 0.000 1.188 73 A HN 0.651 nan 8.150 nan 0.000 0.492 74 D N 3.011 123.244 120.400 -0.278 0.000 2.374 74 D HA 0.227 4.822 4.640 -0.075 0.000 0.240 74 D C 0.076 176.081 176.300 -0.491 0.000 1.229 74 D CA 0.080 53.584 54.000 -0.826 0.000 0.895 74 D CB 0.253 40.727 40.800 -0.544 0.000 1.046 74 D HN 0.433 nan 8.370 nan 0.000 0.498 75 L N 2.594 123.543 121.223 -0.456 0.000 2.848 75 L HA 0.170 4.465 4.340 -0.075 0.000 0.240 75 L C 0.709 177.531 176.870 -0.080 0.000 1.232 75 L CA -0.336 54.340 54.840 -0.273 0.000 1.031 75 L CB -0.107 41.670 42.059 -0.470 0.000 1.338 75 L HN 0.158 nan 8.230 nan 0.000 0.509 76 S N 1.452 117.083 115.700 -0.116 0.000 2.576 76 S HA 0.146 4.571 4.470 -0.075 0.000 0.272 76 S C -2.084 172.579 174.600 0.105 0.000 1.352 76 S CA -0.865 57.355 58.200 0.033 0.000 1.021 76 S CB 0.224 63.437 63.200 0.022 0.000 0.887 76 S HN 0.133 nan 8.310 nan 0.000 0.542 77 P HA 0.038 nan 4.420 nan 0.000 0.261 77 P C -0.921 176.492 177.300 0.188 0.000 1.173 77 P CA 0.329 63.519 63.100 0.150 0.000 0.760 77 P CB -0.019 31.745 31.700 0.106 0.000 0.783 78 F N 4.658 124.611 119.950 0.005 0.000 2.612 78 F HA 0.346 4.828 4.527 -0.074 0.000 0.332 78 F C 0.642 176.425 175.800 -0.029 0.000 1.167 78 F CA -0.800 57.194 58.000 -0.009 0.000 0.970 78 F CB 1.196 40.200 39.000 0.007 0.000 1.234 78 F HN 0.347 nan 8.300 nan 0.000 0.453 79 R N 3.435 123.579 120.500 -0.595 0.000 3.525 79 R HA -0.133 4.162 4.340 -0.075 0.000 0.276 79 R C 0.293 176.437 176.300 -0.260 0.000 1.116 79 R CA 0.845 56.643 56.100 -0.503 0.000 0.745 79 R CB -1.817 28.075 30.300 -0.680 0.000 1.185 79 R HN 1.433 nan 8.270 nan 0.000 0.454 80 G N -1.783 106.885 108.800 -0.220 0.000 2.293 80 G HA2 -0.119 3.796 3.960 -0.075 0.000 0.282 80 G HA3 -0.119 3.796 3.960 -0.075 0.000 0.282 80 G C -0.166 174.606 174.900 -0.213 0.000 1.299 80 G CA -0.358 44.593 45.100 -0.249 0.000 1.018 80 G HN 0.176 nan 8.290 nan 0.000 0.478 81 H N 1.138 120.168 119.070 -0.067 0.000 2.548 81 H HA 0.149 4.660 4.556 -0.075 0.000 0.268 81 H C 0.688 176.077 175.328 0.102 0.000 0.975 81 H CA 1.232 57.240 56.048 -0.066 0.000 1.195 81 H CB 0.354 29.896 29.762 -0.367 0.000 1.397 81 H HN 0.386 nan 8.280 nan 0.000 0.572 82 E N 1.675 122.019 120.200 0.240 0.000 2.266 82 E HA 0.225 4.530 4.350 -0.075 0.000 0.277 82 E C -2.267 174.456 176.600 0.204 0.000 1.018 82 E CA -2.136 54.409 56.400 0.241 0.000 0.840 82 E CB 0.952 30.780 29.700 0.213 0.000 1.082 82 E HN 0.119 nan 8.360 nan 0.000 0.395 83 P HA -0.048 nan 4.420 nan 0.000 0.271 83 P C -0.348 177.035 177.300 0.138 0.000 1.244 83 P CA -0.194 62.967 63.100 0.102 0.000 0.793 83 P CB 0.401 32.070 31.700 -0.053 0.000 0.984 84 D N -0.105 120.336 120.400 0.069 0.000 2.425 84 D HA -0.028 4.567 4.640 -0.075 0.000 0.247 84 D C 0.636 176.957 176.300 0.035 0.000 1.147 84 D CA 0.095 54.101 54.000 0.010 0.000 0.879 84 D CB 0.157 40.762 40.800 -0.324 0.000 1.179 84 D HN 0.193 nan 8.370 nan 0.000 0.456 85 C N 3.177 122.529 119.300 0.087 0.000 2.425 85 C HA 0.012 4.427 4.460 -0.075 0.000 0.277 85 C C 2.509 177.561 174.990 0.104 0.000 1.280 85 C CA 1.074 60.146 59.018 0.090 0.000 1.744 85 C CB -1.200 26.594 27.740 0.090 0.000 1.989 85 C HN 0.874 nan 8.230 nan 0.000 0.491 86 G N -0.038 108.813 108.800 0.085 0.000 2.418 86 G HA2 -0.193 3.722 3.960 -0.075 0.000 0.217 86 G HA3 -0.193 3.722 3.960 -0.075 0.000 0.217 86 G C 1.685 176.672 174.900 0.144 0.000 1.158 86 G CA 1.625 46.784 45.100 0.099 0.000 0.771 86 G HN 0.503 nan 8.290 nan 0.000 0.545 87 T N 1.766 116.362 114.554 0.070 0.000 2.746 87 T HA 0.000 4.305 4.350 -0.075 0.000 0.267 87 T C 2.813 177.554 174.700 0.069 0.000 1.039 87 T CA 1.515 63.648 62.100 0.054 0.000 1.142 87 T CB -0.389 68.450 68.868 -0.049 0.000 0.866 87 T HN 0.371 nan 8.240 nan 0.000 0.444 88 A N 1.176 124.025 122.820 0.049 0.000 1.908 88 A HA -0.064 4.211 4.320 -0.075 0.000 0.218 88 A C 2.027 179.661 177.584 0.083 0.000 1.181 88 A CA 1.528 53.584 52.037 0.031 0.000 0.627 88 A CB -1.072 17.944 19.000 0.027 0.000 0.818 88 A HN 0.526 nan 8.150 nan 0.000 0.445 89 F N 0.952 120.903 119.950 0.002 0.000 2.126 89 F HA -0.214 4.269 4.527 -0.074 0.000 0.299 89 F C 2.129 177.931 175.800 0.004 0.000 1.096 89 F CA 2.347 60.351 58.000 0.006 0.000 1.255 89 F CB -0.191 38.819 39.000 0.016 0.000 0.997 89 F HN 0.358 nan 8.300 nan 0.000 0.479 90 E N -0.236 120.111 120.200 0.244 0.000 2.106 90 E HA -0.159 4.146 4.350 -0.075 0.000 0.192 90 E C 2.272 178.875 176.600 0.006 0.000 0.984 90 E CA 1.378 57.862 56.400 0.139 0.000 0.806 90 E CB -0.272 29.609 29.700 0.303 0.000 0.750 90 E HN 0.305 nan 8.360 nan 0.000 0.458 91 V N 0.704 120.627 119.914 0.016 0.000 2.343 91 V HA -0.199 3.876 4.120 -0.075 0.000 0.247 91 V C 2.283 178.334 176.094 -0.071 0.000 1.051 91 V CA 1.993 64.284 62.300 -0.015 0.000 1.036 91 V CB -0.905 30.902 31.823 -0.027 0.000 0.654 91 V HN 0.435 nan 8.190 nan 0.000 0.451 92 G N -1.377 107.348 108.800 -0.125 0.000 2.418 92 G HA2 -0.260 3.655 3.960 -0.075 0.000 0.217 92 G HA3 -0.260 3.655 3.960 -0.075 0.000 0.217 92 G C 1.773 176.541 174.900 -0.219 0.000 1.158 92 G CA 1.230 46.228 45.100 -0.170 0.000 0.771 92 G HN 0.509 nan 8.290 nan 0.000 0.545 93 C N 0.870 119.975 119.300 -0.324 0.000 2.393 93 C HA 0.045 4.460 4.460 -0.075 0.000 0.276 93 C C 3.567 178.463 174.990 -0.157 0.000 1.215 93 C CA 1.225 60.069 59.018 -0.290 0.000 1.743 93 C CB -0.987 26.563 27.740 -0.316 0.000 2.044 93 C HN 0.576 nan 8.230 nan 0.000 0.464 94 A N 0.221 122.972 122.820 -0.115 0.000 1.902 94 A HA 0.031 4.306 4.320 -0.075 0.000 0.217 94 A C 2.361 179.923 177.584 -0.037 0.000 1.181 94 A CA 2.234 54.237 52.037 -0.056 0.000 0.623 94 A CB -0.984 18.009 19.000 -0.012 0.000 0.818 94 A HN 0.622 nan 8.150 nan 0.000 0.443 95 A N -0.093 122.699 122.820 -0.047 0.000 1.908 95 A HA 0.100 4.375 4.320 -0.075 0.000 0.218 95 A C 2.498 180.058 177.584 -0.040 0.000 1.181 95 A CA 2.274 54.289 52.037 -0.036 0.000 0.627 95 A CB -1.043 17.930 19.000 -0.045 0.000 0.818 95 A HN 1.135 nan 8.150 nan 0.000 0.445 96 A N -0.687 122.096 122.820 -0.062 0.000 1.969 96 A HA 0.081 4.356 4.320 -0.075 0.000 0.218 96 A C 1.876 179.436 177.584 -0.040 0.000 1.169 96 A CA 1.310 53.313 52.037 -0.057 0.000 0.635 96 A CB -0.456 18.496 19.000 -0.080 0.000 0.810 96 A HN 0.470 nan 8.150 nan 0.000 0.445 97 L N -0.602 120.597 121.223 -0.040 0.000 2.611 97 L HA 0.074 4.369 4.340 -0.075 0.000 0.229 97 L C 0.033 176.903 176.870 -0.000 0.000 1.137 97 L CA -0.162 54.665 54.840 -0.023 0.000 0.901 97 L CB -0.376 41.665 42.059 -0.031 0.000 1.098 97 L HN 0.370 nan 8.230 nan 0.000 0.456 98 N N -0.160 118.541 118.700 0.003 0.000 2.725 98 N HA -0.154 4.541 4.740 -0.075 0.000 0.249 98 N C 0.026 175.566 175.510 0.051 0.000 1.103 98 N CA 0.898 53.961 53.050 0.021 0.000 0.707 98 N CB -0.787 37.712 38.487 0.019 0.000 1.043 98 N HN 0.334 nan 8.380 nan 0.000 0.553 102 L N 4.155 125.480 121.223 0.169 0.000 2.362 102 L HA 0.915 5.210 4.340 -0.075 0.000 0.275 102 L C 0.096 177.127 176.870 0.268 0.000 0.998 102 L CA -0.487 54.489 54.840 0.227 0.000 0.820 102 L CB 2.414 44.579 42.059 0.176 0.000 1.270 102 L HN 0.824 nan 8.230 nan 0.000 0.415 103 T N -0.429 114.345 114.554 0.366 0.000 2.907 103 T HA 0.811 5.116 4.350 -0.075 0.000 0.292 103 T C -0.711 174.311 174.700 0.536 0.000 1.043 103 T CA -0.622 61.673 62.100 0.326 0.000 1.003 103 T CB 2.015 71.005 68.868 0.204 0.000 1.084 103 T HN 0.418 nan 8.240 nan 0.000 0.483 104 F N -0.957 119.172 119.950 0.299 0.000 2.643 104 F HA 0.889 5.371 4.527 -0.076 0.000 0.314 104 F C -0.751 175.222 175.800 0.289 0.000 1.096 104 F CA -0.901 57.292 58.000 0.321 0.000 0.953 104 F CB 1.827 41.012 39.000 0.308 0.000 1.345 104 F HN 0.852 nan 8.300 nan 0.000 0.468 105 T N -0.421 114.369 114.554 0.392 0.000 2.923 105 T HA 0.360 4.666 4.350 -0.075 0.000 0.311 105 T C 0.343 175.234 174.700 0.318 0.000 1.183 105 T CA 0.010 62.260 62.100 0.249 0.000 1.020 105 T CB 1.432 70.472 68.868 0.287 0.000 1.165 105 T HN 1.131 nan 8.240 nan 0.000 0.482 106 S N 1.900 117.751 115.700 0.252 0.000 2.561 106 S HA 0.129 4.554 4.470 -0.075 0.000 0.225 106 S C 0.318 175.010 174.600 0.154 0.000 0.977 106 S CA 0.306 58.635 58.200 0.214 0.000 0.926 106 S CB -0.083 63.226 63.200 0.181 0.000 0.769 106 S HN 0.689 nan 8.310 nan 0.000 0.533 107 D N 0.286 120.773 120.400 0.144 0.000 2.402 107 D HA 0.420 5.015 4.640 -0.075 0.000 0.252 107 D C 0.028 176.369 176.300 0.068 0.000 1.294 107 D CA -0.420 53.639 54.000 0.099 0.000 0.948 107 D CB 1.181 42.041 40.800 0.100 0.000 1.202 107 D HN -0.118 nan 8.370 nan 0.000 0.561 108 R N 1.325 121.849 120.500 0.039 0.000 2.317 108 R HA 0.249 4.544 4.340 -0.075 0.000 0.208 108 R C 0.626 176.886 176.300 -0.068 0.000 0.914 108 R CA -0.073 56.016 56.100 -0.019 0.000 1.060 108 R CB 0.082 30.382 30.300 0.000 0.000 1.015 108 R HN 0.186 nan 8.270 nan 0.000 0.498 109 R N 1.488 121.959 120.500 -0.048 0.000 2.679 109 R HA 0.026 4.321 4.340 -0.075 0.000 0.268 109 R C 0.131 176.375 176.300 -0.094 0.000 1.044 109 R CA -0.189 55.873 56.100 -0.065 0.000 1.105 109 R CB 0.209 30.474 30.300 -0.058 0.000 0.989 109 R HN 0.119 nan 8.270 nan 0.000 0.447 113 E N 1.658 121.844 120.200 -0.024 0.000 2.072 113 E HA -0.068 4.238 4.350 -0.075 0.000 0.190 113 E C 1.222 177.759 176.600 -0.105 0.000 0.982 113 E CA 0.962 57.332 56.400 -0.050 0.000 0.803 113 E CB 0.165 29.833 29.700 -0.054 0.000 0.755 113 E HN 0.181 nan 8.360 nan 0.000 0.453 114 K N 0.199 120.487 120.400 -0.187 0.000 2.026 114 K HA -0.150 4.125 4.320 -0.075 0.000 0.208 114 K C 1.772 177.988 176.600 -0.641 0.000 1.048 114 K CA 1.371 57.344 56.287 -0.522 0.000 0.929 114 K CB -0.154 31.899 32.500 -0.745 0.000 0.713 114 K HN 0.173 nan 8.250 nan 0.000 0.439 115 Y N -0.262 119.868 120.300 -0.284 0.000 2.519 115 Y HA 0.069 4.574 4.550 -0.075 0.000 0.287 115 Y C 1.524 177.396 175.900 -0.047 0.000 1.128 115 Y CA 0.668 58.703 58.100 -0.109 0.000 1.282 115 Y CB 0.483 38.919 38.460 -0.040 0.000 1.027 115 Y HN 0.300 nan 8.280 nan 0.000 0.551 116 G N 0.200 109.032 108.800 0.053 0.000 2.153 116 G HA2 -0.252 3.663 3.960 -0.075 0.000 0.252 116 G HA3 -0.252 3.663 3.960 -0.075 0.000 0.252 116 G C 0.218 175.143 174.900 0.043 0.000 0.994 116 G CA 0.552 45.671 45.100 0.033 0.000 0.698 116 G HN 0.476 nan 8.290 nan 0.000 0.521 117 S N -2.962 112.774 115.700 0.059 0.000 2.636 117 S HA 0.611 5.036 4.470 -0.075 0.000 0.266 117 S C 1.083 175.692 174.600 0.016 0.000 1.147 117 S CA 0.585 58.805 58.200 0.033 0.000 0.815 117 S CB 0.601 63.824 63.200 0.038 0.000 1.119 117 S HN 1.426 nan 8.310 nan 0.000 0.470 118 G N 0.143 108.936 108.800 -0.011 0.000 2.920 118 G HA2 0.369 4.284 3.960 -0.075 0.000 0.208 118 G HA3 0.369 4.284 3.960 -0.075 0.000 0.208 118 G C 0.370 175.239 174.900 -0.051 0.000 1.159 118 G CA 0.905 45.985 45.100 -0.034 0.000 0.784 118 G HN 1.360 nan 8.290 nan 0.000 0.535 119 V N -1.824 118.065 119.914 -0.042 0.000 3.078 119 V HA 0.660 4.735 4.120 -0.075 0.000 0.311 119 V C -0.719 175.344 176.094 -0.053 0.000 1.138 119 V CA -1.192 61.070 62.300 -0.063 0.000 1.007 119 V CB 2.037 33.839 31.823 -0.035 0.000 1.045 119 V HN 0.117 nan 8.190 nan 0.000 0.432 120 D N 1.825 122.169 120.400 -0.093 0.000 2.440 120 D HA 0.200 4.796 4.640 -0.075 0.000 0.269 120 D C 1.096 177.424 176.300 0.048 0.000 1.249 120 D CA -0.020 53.976 54.000 -0.007 0.000 1.055 120 D CB 0.570 41.323 40.800 -0.079 0.000 1.104 120 D HN 0.813 nan 8.370 nan 0.000 0.561 121 K N -1.274 119.179 120.400 0.089 0.000 2.360 121 K HA -0.100 4.175 4.320 -0.075 0.000 0.201 121 K C 0.042 176.662 176.600 0.034 0.000 1.046 121 K CA 1.154 57.478 56.287 0.062 0.000 0.945 121 K CB -0.149 32.393 32.500 0.070 0.000 0.750 121 K HN 0.238 nan 8.250 nan 0.000 0.464 122 D N 0.784 121.199 120.400 0.025 0.000 2.402 122 D HA -0.000 4.595 4.640 -0.075 0.000 0.216 122 D C -0.305 175.995 176.300 0.001 0.000 1.128 122 D CA -0.042 53.965 54.000 0.012 0.000 0.833 122 D CB 0.165 40.972 40.800 0.011 0.000 0.971 122 D HN 0.240 nan 8.370 nan 0.000 0.503 123 N N 0.467 119.165 118.700 -0.003 0.000 2.818 123 N HA -0.168 4.527 4.740 -0.075 0.000 0.250 123 N C -0.929 174.567 175.510 -0.024 0.000 1.108 123 N CA 0.304 53.347 53.050 -0.012 0.000 0.745 123 N CB -1.589 36.895 38.487 -0.006 0.000 1.104 123 N HN 0.240 nan 8.380 nan 0.000 0.557 124 L N 0.853 122.053 121.223 -0.037 0.000 2.312 124 L HA 0.387 4.682 4.340 -0.075 0.000 0.281 124 L C 1.069 177.890 176.870 -0.082 0.000 1.070 124 L CA -0.762 54.048 54.840 -0.050 0.000 0.805 124 L CB 0.949 42.979 42.059 -0.048 0.000 1.174 124 L HN 0.035 nan 8.230 nan 0.000 0.434 125 R N 1.672 122.135 120.500 -0.063 0.000 2.522 125 R HA 0.216 4.511 4.340 -0.075 0.000 0.284 125 R C -0.782 175.454 176.300 -0.107 0.000 1.032 125 R CA -0.313 55.747 56.100 -0.067 0.000 1.049 125 R CB 0.533 30.815 30.300 -0.030 0.000 0.956 125 R HN 0.315 nan 8.270 nan 0.000 0.422 126 V N 3.800 123.636 119.914 -0.129 0.000 2.394 126 V HA 0.080 4.155 4.120 -0.075 0.000 0.282 126 V C 0.392 176.460 176.094 -0.043 0.000 1.031 126 V CA -0.606 61.601 62.300 -0.156 0.000 0.881 126 V CB 1.307 33.002 31.823 -0.213 0.000 0.982 126 V HN 0.725 nan 8.190 nan 0.000 0.451 127 E N 2.885 123.101 120.200 0.026 0.000 2.442 127 E HA 0.235 4.540 4.350 -0.075 0.000 0.262 127 E C 0.676 177.316 176.600 0.066 0.000 1.004 127 E CA 0.399 56.880 56.400 0.134 0.000 0.928 127 E CB 0.684 30.542 29.700 0.264 0.000 0.937 127 E HN 0.878 nan 8.360 nan 0.000 0.446 128 G N 2.465 111.224 108.800 -0.070 0.000 4.766 128 G HA2 0.324 4.239 3.960 -0.075 0.000 0.331 128 G HA3 0.324 4.239 3.960 -0.075 0.000 0.331 128 G C -0.454 174.177 174.900 -0.449 0.000 1.473 128 G CA -0.343 44.625 45.100 -0.220 0.000 1.076 128 G HN 0.415 nan 8.290 nan 0.000 0.544 129 F N 0.262 120.178 119.950 -0.056 0.000 2.683 129 F HA 0.309 4.792 4.527 -0.074 0.000 0.306 129 F C 1.688 177.418 175.800 -0.116 0.000 1.102 129 F CA -0.150 57.807 58.000 -0.071 0.000 1.244 129 F CB 1.190 40.155 39.000 -0.058 0.000 1.029 129 F HN 0.421 nan 8.300 nan 0.000 0.545 130 G N 1.673 110.468 108.800 -0.008 0.000 2.221 130 G HA2 -0.290 3.625 3.960 -0.075 0.000 0.265 130 G HA3 -0.290 3.625 3.960 -0.075 0.000 0.265 130 G C -0.263 174.550 174.900 -0.145 0.000 1.041 130 G CA 0.065 45.120 45.100 -0.074 0.000 0.807 130 G HN 0.329 nan 8.290 nan 0.000 0.502 131 L N -0.545 120.592 121.223 -0.144 0.000 2.341 131 L HA 0.517 4.812 4.340 -0.075 0.000 0.267 131 L C -0.979 175.708 176.870 -0.304 0.000 1.009 131 L CA -2.417 52.246 54.840 -0.295 0.000 0.819 131 L CB 2.290 44.178 42.059 -0.286 0.000 1.323 131 L HN -0.091 nan 8.230 nan 0.000 0.425 132 P HA 0.013 nan 4.420 nan 0.000 0.236 132 P C -0.502 176.612 177.300 -0.310 0.000 1.177 132 P CA 0.896 63.710 63.100 -0.477 0.000 0.773 132 P CB 0.081 31.415 31.700 -0.609 0.000 0.878 133 F N -3.785 116.197 119.950 0.054 0.000 2.831 133 F HA 0.409 4.890 4.527 -0.076 0.000 0.318 133 F C -0.313 175.527 175.800 0.067 0.000 1.174 133 F CA -1.791 56.257 58.000 0.080 0.000 0.918 133 F CB -0.032 39.017 39.000 0.081 0.000 1.364 133 F HN -0.404 nan 8.300 nan 0.000 0.475 134 N N 2.095 121.030 118.700 0.392 0.000 2.217 134 N HA -0.036 4.659 4.740 -0.075 0.000 0.268 134 N C -0.298 175.352 175.510 0.232 0.000 1.290 134 N CA 0.089 53.274 53.050 0.226 0.000 0.831 134 N CB 0.468 39.042 38.487 0.145 0.000 1.057 134 N HN 0.730 nan 8.380 nan 0.000 0.481 138 Y N 2.680 123.073 120.300 0.156 0.000 2.331 138 Y HA 0.419 4.925 4.550 -0.072 0.000 0.338 138 Y C 0.424 176.361 175.900 0.061 0.000 0.976 138 Y CA -0.758 57.435 58.100 0.155 0.000 1.137 138 Y CB 1.016 39.562 38.460 0.144 0.000 1.172 138 Y HN 0.197 nan 8.280 nan 0.000 0.478 139 D N 2.595 122.701 120.400 -0.489 0.000 2.479 139 D HA 0.246 4.841 4.640 -0.075 0.000 0.218 139 D C 1.355 177.336 176.300 -0.531 0.000 1.177 139 D CA 0.433 54.203 54.000 -0.383 0.000 0.830 139 D CB 0.339 41.038 40.800 -0.168 0.000 1.014 139 D HN 0.883 nan 8.370 nan 0.000 0.503 140 G N -0.354 107.767 108.800 -1.132 0.000 2.238 140 G HA2 -0.234 3.681 3.960 -0.075 0.000 0.217 140 G HA3 -0.234 3.681 3.960 -0.075 0.000 0.217 140 G C 0.131 174.812 174.900 -0.365 0.000 0.996 140 G CA 0.009 44.722 45.100 -0.646 0.000 0.632 140 G HN 0.340 nan 8.290 nan 0.000 0.503 141 V N 2.076 121.778 119.914 -0.355 0.000 2.686 141 V HA 0.375 4.450 4.120 -0.075 0.000 0.295 141 V C 1.098 177.053 176.094 -0.231 0.000 1.055 141 V CA -0.010 62.150 62.300 -0.234 0.000 1.050 141 V CB 1.619 33.316 31.823 -0.210 0.000 0.984 141 V HN 0.503 nan 8.190 nan 0.000 0.482 142 E N 2.975 122.988 120.200 -0.312 0.000 2.568 142 E HA 0.004 4.309 4.350 -0.075 0.000 0.262 142 E C -0.744 175.475 176.600 -0.635 0.000 0.961 142 E CA -0.326 55.818 56.400 -0.426 0.000 0.945 142 E CB 0.754 30.096 29.700 -0.598 0.000 0.924 142 E HN 0.490 nan 8.360 nan 0.000 0.467 143 V N 6.364 126.111 119.914 -0.278 0.000 2.427 143 V HA 0.099 4.174 4.120 -0.075 0.000 0.268 143 V C -0.034 175.940 176.094 -0.201 0.000 1.046 143 V CA -0.020 62.207 62.300 -0.120 0.000 0.970 143 V CB -0.421 31.435 31.823 0.055 0.000 1.001 143 V HN 0.462 nan 8.190 nan 0.000 0.476 144 F N 2.538 122.607 119.950 0.198 0.000 2.378 144 F HA 0.317 4.799 4.527 -0.076 0.000 0.319 144 F C 1.351 177.300 175.800 0.248 0.000 1.155 144 F CA -0.532 57.580 58.000 0.187 0.000 1.157 144 F CB 0.447 39.542 39.000 0.158 0.000 1.252 144 F HN 0.408 nan 8.300 nan 0.000 0.550 145 D N -0.685 119.945 120.400 0.382 0.000 2.333 145 D HA 0.065 4.660 4.640 -0.075 0.000 0.208 145 D C 0.128 176.602 176.300 0.290 0.000 0.984 145 D CA 0.698 54.874 54.000 0.294 0.000 0.873 145 D CB 0.181 41.097 40.800 0.193 0.000 0.935 145 D HN 0.393 nan 8.370 nan 0.000 0.521 146 S N -1.745 114.041 115.700 0.143 0.000 2.587 146 S HA 0.235 4.660 4.470 -0.075 0.000 0.269 146 S C 0.278 174.396 174.600 -0.804 0.000 1.154 146 S CA -0.890 57.141 58.200 -0.282 0.000 0.824 146 S CB 0.462 63.612 63.200 -0.082 0.000 1.118 146 S HN -0.092 nan 8.310 nan 0.000 0.462 147 F N 1.491 120.626 119.950 -1.359 0.000 2.095 147 F HA -0.032 4.451 4.527 -0.073 0.000 0.298 147 F C 2.412 178.004 175.800 -0.345 0.000 1.104 147 F CA 2.388 59.857 58.000 -0.885 0.000 1.232 147 F CB -0.177 38.489 39.000 -0.557 0.000 0.987 147 F HN 0.959 nan 8.300 nan 0.000 0.475 148 E N -0.024 120.147 120.200 -0.049 0.000 2.077 148 E HA -0.224 4.081 4.350 -0.075 0.000 0.193 148 E C 2.224 178.794 176.600 -0.049 0.000 0.989 148 E CA 1.683 58.107 56.400 0.041 0.000 0.800 148 E CB -0.213 29.535 29.700 0.080 0.000 0.746 148 E HN 0.533 nan 8.360 nan 0.000 0.452 149 S N 0.352 115.993 115.700 -0.098 0.000 2.383 149 S HA -0.068 4.357 4.470 -0.075 0.000 0.227 149 S C 2.212 176.539 174.600 -0.455 0.000 1.026 149 S CA 0.820 58.960 58.200 -0.100 0.000 0.981 149 S CB -0.268 62.990 63.200 0.097 0.000 0.818 149 S HN 0.389 nan 8.310 nan 0.000 0.472 150 A N 1.346 123.778 122.820 -0.648 0.000 1.902 150 A HA 0.067 4.342 4.320 -0.075 0.000 0.217 150 A C 1.940 179.231 177.584 -0.487 0.000 1.181 150 A CA 1.397 52.822 52.037 -1.019 0.000 0.623 150 A CB -1.075 17.614 19.000 -0.519 0.000 0.818 150 A HN 0.525 nan 8.150 nan 0.000 0.443 151 F N 0.920 120.546 119.950 -0.540 0.000 2.171 151 F HA -0.103 4.381 4.527 -0.072 0.000 0.300 151 F C 2.060 177.812 175.800 -0.080 0.000 1.090 151 F CA 1.719 59.527 58.000 -0.321 0.000 1.293 151 F CB -0.206 38.582 39.000 -0.354 0.000 1.013 151 F HN 0.153 nan 8.300 nan 0.000 0.486 152 K N -1.162 119.128 120.400 -0.184 0.000 2.097 152 K HA -0.256 4.019 4.320 -0.075 0.000 0.206 152 K C 2.078 178.599 176.600 -0.132 0.000 1.049 152 K CA 1.846 58.021 56.287 -0.187 0.000 0.933 152 K CB -0.765 31.689 32.500 -0.077 0.000 0.717 152 K HN 0.395 nan 8.250 nan 0.000 0.442 153 Y N 0.720 120.881 120.300 -0.232 0.000 2.181 153 Y HA -0.290 4.219 4.550 -0.069 0.000 0.288 153 Y C 2.118 177.979 175.900 -0.064 0.000 1.146 153 Y CA 1.468 59.498 58.100 -0.116 0.000 1.164 153 Y CB -0.311 38.077 38.460 -0.121 0.000 0.982 153 Y HN 0.023 nan 8.280 nan 0.000 0.515 154 F N 0.399 120.341 119.950 -0.013 0.000 2.095 154 F HA -0.288 4.203 4.527 -0.061 0.000 0.298 154 F C 1.843 177.562 175.800 -0.135 0.000 1.104 154 F CA 1.944 59.933 58.000 -0.018 0.000 1.232 154 F CB -0.581 38.408 39.000 -0.018 0.000 0.987 154 F HN 0.037 nan 8.300 nan 0.000 0.475 155 L N -0.195 120.882 121.223 -0.243 0.000 2.131 155 L HA -0.160 4.135 4.340 -0.075 0.000 0.210 155 L C 2.670 179.370 176.870 -0.283 0.000 1.092 155 L CA 1.072 55.727 54.840 -0.309 0.000 0.759 155 L CB -1.037 40.807 42.059 -0.358 0.000 0.903 155 L HN 0.272 nan 8.230 nan 0.000 0.435 156 A N -0.724 121.925 122.820 -0.284 0.000 2.067 156 A HA -0.054 4.221 4.320 -0.075 0.000 0.217 156 A C 1.808 179.199 177.584 -0.321 0.000 1.156 156 A CA 1.008 52.884 52.037 -0.269 0.000 0.683 156 A CB -0.150 18.699 19.000 -0.252 0.000 0.808 156 A HN 0.434 nan 8.150 nan 0.000 0.455 157 N N -2.519 115.942 118.700 -0.400 0.000 2.166 157 N HA 0.185 4.880 4.740 -0.075 0.000 0.213 157 N C -0.977 174.360 175.510 -0.288 0.000 1.222 157 N CA 0.102 52.929 53.050 -0.372 0.000 0.900 157 N CB 0.808 38.970 38.487 -0.541 0.000 1.055 157 N HN 0.403 nan 8.380 nan 0.000 0.515 158 F N 3.398 123.022 119.950 -0.543 0.000 2.660 158 F HA 0.371 4.876 4.527 -0.037 0.000 0.352 158 F C -2.373 173.142 175.800 -0.475 0.000 1.257 158 F CA -1.759 55.903 58.000 -0.563 0.000 1.200 158 F CB 1.429 39.876 39.000 -0.923 0.000 1.473 158 F HN -0.162 nan 8.300 nan 0.000 0.561 159 P HA 0.222 nan 4.420 nan 0.000 0.274 159 P C -0.176 177.134 177.300 0.017 0.000 1.246 159 P CA -0.117 62.927 63.100 -0.092 0.000 0.795 159 P CB 1.365 32.992 31.700 -0.122 0.000 1.006 160 S N 0.000 115.734 115.700 0.057 0.000 2.498 160 S HA 0.000 4.425 4.470 -0.075 0.000 0.327 160 S CA 0.000 58.259 58.200 0.099 0.000 1.107 160 S CB 0.000 63.288 63.200 0.146 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517