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 2hsn_1_A DATA FIRST_RESID 3 DATA SEQUENCE MSFLISFDKS KKHPAHLQLA NNLKIALALE YASKNLKPEV DNDNAAMELR DATA SEQUENCE NTKEPFLLFD ANAILRYVMD DFEGQTSDKY QFALASLQNL LYHKELPQQH DATA SEQUENCE VEVLTNKAIE NYLVELKEPL TTTDLILFAN VYALNSSLVH SKFPELPSKV DATA SEQUENCE HNAVALAKKH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.347 176.300 0.078 0.000 1.140 3 M CA 0.000 55.373 55.300 0.121 0.000 0.988 3 M CB 0.000 32.645 32.600 0.076 0.000 1.302 4 S N -0.334 115.405 115.700 0.065 0.000 2.562 4 S HA 0.712 5.176 4.470 -0.011 0.000 0.246 4 S C -0.519 173.923 174.600 -0.264 0.000 1.056 4 S CA -0.486 57.660 58.200 -0.090 0.000 1.042 4 S CB -0.804 62.307 63.200 -0.149 0.000 0.822 4 S HN 0.621 nan 8.310 nan 0.000 0.465 5 F N 1.120 121.068 119.950 -0.003 0.000 2.482 5 F HA 0.575 5.095 4.527 -0.010 0.000 0.331 5 F C -0.187 175.606 175.800 -0.012 0.000 1.115 5 F CA -1.002 56.993 58.000 -0.007 0.000 0.955 5 F CB 1.655 40.649 39.000 -0.010 0.000 1.136 5 F HN 0.065 nan 8.300 nan 0.000 0.452 6 L N 5.040 126.350 121.223 0.146 0.000 2.307 6 L HA 0.568 4.901 4.340 -0.011 0.000 0.284 6 L C -0.648 176.269 176.870 0.078 0.000 1.023 6 L CA -0.648 54.243 54.840 0.084 0.000 0.810 6 L CB 1.909 43.990 42.059 0.038 0.000 1.231 6 L HN 0.593 nan 8.230 nan 0.000 0.423 7 I N 2.441 123.022 120.570 0.018 0.000 2.603 7 I HA 0.544 4.707 4.170 -0.011 0.000 0.300 7 I C -0.359 175.691 176.117 -0.112 0.000 1.017 7 I CA -0.024 61.241 61.300 -0.057 0.000 1.098 7 I CB 1.966 39.898 38.000 -0.113 0.000 1.279 7 I HN 0.738 nan 8.210 nan 0.000 0.437 8 S N 4.857 120.467 115.700 -0.150 0.000 2.588 8 S HA 0.601 5.065 4.470 -0.011 0.000 0.275 8 S C -0.906 173.562 174.600 -0.220 0.000 1.130 8 S CA -0.754 57.362 58.200 -0.139 0.000 0.855 8 S CB 1.394 64.590 63.200 -0.006 0.000 1.116 8 S HN 0.384 nan 8.310 nan 0.000 0.472 9 F N 1.258 121.225 119.950 0.029 0.000 2.371 9 F HA 0.373 4.893 4.527 -0.012 0.000 0.329 9 F C 0.944 176.763 175.800 0.032 0.000 1.107 9 F CA -0.345 57.673 58.000 0.030 0.000 1.137 9 F CB 0.648 39.662 39.000 0.024 0.000 1.214 9 F HN 0.625 nan 8.300 nan 0.000 0.536 10 D N 2.313 122.859 120.400 0.243 0.000 2.359 10 D HA 0.357 4.990 4.640 -0.011 0.000 0.250 10 D C -0.563 175.817 176.300 0.133 0.000 1.264 10 D CA 0.228 54.331 54.000 0.170 0.000 0.911 10 D CB -0.001 40.917 40.800 0.196 0.000 1.056 10 D HN 0.654 nan 8.370 nan 0.000 0.499 11 K N 2.049 122.499 120.400 0.083 0.000 2.739 11 K HA 0.510 4.823 4.320 -0.011 0.000 0.288 11 K C 0.401 177.012 176.600 0.017 0.000 1.142 11 K CA -0.206 56.112 56.287 0.052 0.000 1.060 11 K CB -0.143 32.403 32.500 0.076 0.000 1.338 11 K HN 0.506 nan 8.250 nan 0.000 0.514 12 S N -0.140 115.556 115.700 -0.007 0.000 3.238 12 S HA 0.266 4.730 4.470 -0.011 0.000 0.635 12 S C 0.839 175.396 174.600 -0.070 0.000 2.771 12 S CA 1.630 59.809 58.200 -0.036 0.000 2.973 12 S CB -1.531 61.650 63.200 -0.031 0.000 0.332 12 S HN 2.708 nan 8.310 nan 0.000 1.788 13 K N -1.292 119.029 120.400 -0.131 0.000 7.036 13 K HA -0.070 4.243 4.320 -0.011 0.000 0.759 13 K C -0.270 176.186 176.600 -0.240 0.000 2.417 13 K CA 1.474 57.586 56.287 -0.292 0.000 1.750 13 K CB -1.838 30.337 32.500 -0.540 0.000 1.984 13 K HN 0.882 nan 8.250 nan 0.000 0.300 14 K N 3.244 123.529 120.400 -0.190 0.000 2.597 14 K HA 0.073 4.386 4.320 -0.011 0.000 0.228 14 K C 0.061 176.598 176.600 -0.105 0.000 1.138 14 K CA 0.440 56.657 56.287 -0.117 0.000 1.185 14 K CB -1.268 31.193 32.500 -0.065 0.000 1.195 14 K HN 0.807 nan 8.250 nan 0.000 0.237 15 H N 0.259 119.306 119.070 -0.038 0.000 2.482 15 H HA 0.216 4.765 4.556 -0.011 0.000 0.344 15 H C -1.869 173.388 175.328 -0.119 0.000 1.151 15 H CA -2.284 53.725 56.048 -0.065 0.000 1.300 15 H CB 0.714 30.443 29.762 -0.055 0.000 1.494 15 H HN 0.096 nan 8.280 nan 0.000 0.542 16 P HA -0.097 nan 4.420 nan 0.000 0.269 16 P C 0.190 177.294 177.300 -0.326 0.000 1.211 16 P CA 0.148 63.077 63.100 -0.285 0.000 0.781 16 P CB 0.574 31.892 31.700 -0.637 0.000 0.877 17 A N 2.032 124.706 122.820 -0.243 0.000 1.908 17 A HA -0.254 4.059 4.320 -0.011 0.000 0.218 17 A C 1.817 179.347 177.584 -0.090 0.000 1.181 17 A CA 2.272 54.247 52.037 -0.103 0.000 0.627 17 A CB -1.865 17.127 19.000 -0.013 0.000 0.818 17 A HN 0.835 nan 8.150 nan 0.000 0.445 18 H N -1.578 117.509 119.070 0.029 0.000 2.457 18 H HA 0.125 4.675 4.556 -0.011 0.000 0.294 18 H C 1.749 177.089 175.328 0.021 0.000 1.064 18 H CA 1.093 57.153 56.048 0.021 0.000 1.330 18 H CB -0.415 29.354 29.762 0.013 0.000 1.395 18 H HN 0.357 nan 8.280 nan 0.000 0.541 19 L N 0.269 121.392 121.223 -0.166 0.000 2.095 19 L HA -0.125 4.208 4.340 -0.011 0.000 0.204 19 L C 2.143 179.011 176.870 -0.004 0.000 1.080 19 L CA 1.192 55.998 54.840 -0.056 0.000 0.759 19 L CB -0.241 41.736 42.059 -0.136 0.000 0.914 19 L HN 0.409 nan 8.230 nan 0.000 0.439 20 Q N -0.253 119.556 119.800 0.014 0.000 2.096 20 Q HA -0.286 4.048 4.340 -0.011 0.000 0.204 20 Q C 2.249 178.288 176.000 0.066 0.000 0.982 20 Q CA 1.612 57.456 55.803 0.068 0.000 0.850 20 Q CB -0.178 28.591 28.738 0.051 0.000 0.901 20 Q HN 0.523 nan 8.270 nan 0.000 0.422 21 L N 0.265 121.517 121.223 0.048 0.000 1.994 21 L HA -0.206 4.128 4.340 -0.011 0.000 0.208 21 L C 2.366 179.274 176.870 0.064 0.000 1.071 21 L CA 1.398 56.271 54.840 0.056 0.000 0.745 21 L CB -0.551 41.542 42.059 0.056 0.000 0.892 21 L HN 0.242 nan 8.230 nan 0.000 0.431 22 A N 0.136 122.992 122.820 0.060 0.000 1.883 22 A HA -0.269 4.044 4.320 -0.011 0.000 0.217 22 A C 1.919 179.533 177.584 0.050 0.000 1.186 22 A CA 2.104 54.170 52.037 0.050 0.000 0.624 22 A CB -0.744 18.282 19.000 0.043 0.000 0.822 22 A HN 0.541 nan 8.150 nan 0.000 0.444 23 N N 0.566 119.299 118.700 0.054 0.000 2.084 23 N HA -0.127 4.607 4.740 -0.011 0.000 0.190 23 N C 1.343 176.920 175.510 0.112 0.000 1.030 23 N CA 1.576 54.664 53.050 0.064 0.000 0.849 23 N CB -0.556 37.975 38.487 0.074 0.000 1.012 23 N HN 0.490 nan 8.380 nan 0.000 0.423 24 N N 0.849 119.646 118.700 0.163 0.000 2.331 24 N HA -0.015 4.719 4.740 -0.011 0.000 0.180 24 N C 1.789 177.443 175.510 0.241 0.000 1.019 24 N CA 0.091 53.318 53.050 0.294 0.000 0.881 24 N CB -0.210 38.431 38.487 0.256 0.000 0.972 24 N HN 0.262 nan 8.380 nan 0.000 0.435 25 L N 0.962 122.266 121.223 0.135 0.000 2.056 25 L HA -0.114 4.220 4.340 -0.011 0.000 0.207 25 L C 1.885 178.812 176.870 0.095 0.000 1.078 25 L CA 1.324 56.227 54.840 0.105 0.000 0.749 25 L CB -0.040 42.058 42.059 0.065 0.000 0.901 25 L HN 0.091 nan 8.230 nan 0.000 0.433 26 K N -0.344 120.098 120.400 0.070 0.000 2.057 26 K HA -0.167 4.147 4.320 -0.011 0.000 0.207 26 K C 1.957 178.577 176.600 0.033 0.000 1.049 26 K CA 1.140 57.447 56.287 0.033 0.000 0.931 26 K CB -0.012 32.494 32.500 0.010 0.000 0.714 26 K HN 0.177 nan 8.250 nan 0.000 0.440 27 I N 1.216 121.812 120.570 0.043 0.000 2.226 27 I HA -0.221 3.942 4.170 -0.011 0.000 0.245 27 I C 2.411 178.542 176.117 0.023 0.000 1.100 27 I CA 1.337 62.606 61.300 -0.052 0.000 1.374 27 I CB -1.424 36.423 38.000 -0.256 0.000 1.057 27 I HN 0.111 nan 8.210 nan 0.000 0.413 28 A N 0.586 123.532 122.820 0.210 0.000 1.933 28 A HA -0.132 4.182 4.320 -0.011 0.000 0.218 28 A C 2.400 180.079 177.584 0.158 0.000 1.175 28 A CA 1.177 53.360 52.037 0.243 0.000 0.628 28 A CB -0.736 18.416 19.000 0.254 0.000 0.814 28 A HN 0.405 nan 8.150 nan 0.000 0.444 29 L N -0.990 120.313 121.223 0.133 0.000 2.156 29 L HA -0.113 4.220 4.340 -0.011 0.000 0.208 29 L C 3.032 180.002 176.870 0.167 0.000 1.095 29 L CA 0.776 55.713 54.840 0.162 0.000 0.770 29 L CB -0.413 41.686 42.059 0.067 0.000 0.914 29 L HN 0.431 nan 8.230 nan 0.000 0.439 30 A N 0.245 123.109 122.820 0.073 0.000 1.902 30 A HA -0.161 4.152 4.320 -0.011 0.000 0.217 30 A C 2.236 179.852 177.584 0.054 0.000 1.181 30 A CA 1.324 53.386 52.037 0.041 0.000 0.623 30 A CB -0.626 18.358 19.000 -0.026 0.000 0.818 30 A HN 0.323 nan 8.150 nan 0.000 0.443 31 L N -0.587 120.664 121.223 0.046 0.000 1.989 31 L HA -0.205 4.128 4.340 -0.011 0.000 0.211 31 L C 2.758 179.661 176.870 0.054 0.000 1.071 31 L CA 1.560 56.426 54.840 0.043 0.000 0.749 31 L CB -0.663 41.432 42.059 0.060 0.000 0.890 31 L HN 0.380 nan 8.230 nan 0.000 0.431 32 E N -0.338 119.913 120.200 0.085 0.000 2.085 32 E HA -0.218 4.125 4.350 -0.011 0.000 0.194 32 E C 1.824 178.377 176.600 -0.080 0.000 0.994 32 E CA 1.616 58.025 56.400 0.014 0.000 0.801 32 E CB -0.199 29.529 29.700 0.047 0.000 0.743 32 E HN 0.539 nan 8.360 nan 0.000 0.453 33 Y N 0.189 120.487 120.300 -0.003 0.000 2.461 33 Y HA 0.281 4.825 4.550 -0.011 0.000 0.277 33 Y C 0.856 176.744 175.900 -0.019 0.000 1.182 33 Y CA -0.182 57.913 58.100 -0.009 0.000 1.276 33 Y CB 0.067 38.520 38.460 -0.010 0.000 1.087 33 Y HN -0.124 nan 8.280 nan 0.000 0.519 34 A N -0.082 122.783 122.820 0.075 0.000 2.483 34 A HA 0.230 4.543 4.320 -0.011 0.000 0.238 34 A C 0.921 178.509 177.584 0.007 0.000 1.070 34 A CA 0.147 52.200 52.037 0.026 0.000 0.770 34 A CB 0.132 19.132 19.000 0.001 0.000 1.008 34 A HN 0.284 nan 8.150 nan 0.000 0.497 35 S N 1.506 117.206 115.700 0.000 0.000 2.526 35 S HA 0.444 4.907 4.470 -0.011 0.000 0.247 35 S C 1.336 175.934 174.600 -0.004 0.000 1.076 35 S CA 0.753 58.952 58.200 -0.001 0.000 1.105 35 S CB -0.260 62.941 63.200 0.001 0.000 0.793 35 S HN 1.621 nan 8.310 nan 0.000 0.458 36 K N 2.140 122.538 120.400 -0.005 0.000 8.070 36 K HA -0.357 3.957 4.320 -0.011 0.000 0.487 36 K C 1.048 177.653 176.600 0.007 0.000 0.363 36 K CA 2.144 58.431 56.287 -0.001 0.000 1.957 36 K CB -2.543 29.956 32.500 -0.002 0.000 0.676 36 K HN 0.558 nan 8.250 nan 0.000 0.908 37 N N -0.001 118.704 118.700 0.007 0.000 2.396 37 N HA 0.067 4.800 4.740 -0.011 0.000 0.180 37 N C 0.300 175.822 175.510 0.020 0.000 1.028 37 N CA 1.037 54.097 53.050 0.016 0.000 0.893 37 N CB 0.156 38.652 38.487 0.015 0.000 0.967 37 N HN 0.444 nan 8.380 nan 0.000 0.440 38 L N 1.584 122.805 121.223 -0.002 0.000 2.637 38 L HA 0.260 4.593 4.340 -0.011 0.000 0.241 38 L C -0.453 176.397 176.870 -0.034 0.000 1.398 38 L CA -0.052 54.770 54.840 -0.029 0.000 0.895 38 L CB 0.063 42.066 42.059 -0.094 0.000 1.183 38 L HN -0.183 nan 8.230 nan 0.000 0.497 39 K N 3.982 124.383 120.400 0.000 0.000 2.404 39 K HA 0.743 5.057 4.320 -0.011 0.000 0.257 39 K C -2.621 173.993 176.600 0.022 0.000 1.026 39 K CA -1.262 55.026 56.287 0.002 0.000 0.951 39 K CB 0.171 32.676 32.500 0.008 0.000 1.203 39 K HN 0.424 nan 8.250 nan 0.000 0.446 40 P HA 0.170 nan 4.420 nan 0.000 0.274 40 P C -0.641 176.686 177.300 0.044 0.000 1.246 40 P CA -0.371 62.763 63.100 0.056 0.000 0.795 40 P CB 0.865 32.586 31.700 0.035 0.000 1.006 41 E N 0.285 120.520 120.200 0.060 0.000 2.277 41 E HA 0.325 4.668 4.350 -0.011 0.000 0.274 41 E C -0.906 175.714 176.600 0.033 0.000 1.022 41 E CA -0.848 55.578 56.400 0.044 0.000 0.853 41 E CB 1.070 30.797 29.700 0.045 0.000 1.086 41 E HN 0.097 nan 8.360 nan 0.000 0.397 42 V N 3.279 123.215 119.914 0.037 0.000 2.567 42 V HA 0.171 4.285 4.120 -0.011 0.000 0.289 42 V C -0.145 175.980 176.094 0.051 0.000 1.049 42 V CA -0.438 61.885 62.300 0.038 0.000 0.969 42 V CB 1.541 33.422 31.823 0.096 0.000 0.995 42 V HN 0.711 nan 8.190 nan 0.000 0.471 43 D N 2.544 122.972 120.400 0.048 0.000 2.391 43 D HA 0.336 4.970 4.640 -0.011 0.000 0.245 43 D C 0.268 176.614 176.300 0.077 0.000 1.069 43 D CA -0.469 53.562 54.000 0.051 0.000 0.831 43 D CB 1.392 42.212 40.800 0.033 0.000 1.204 43 D HN 0.442 nan 8.370 nan 0.000 0.503 44 N N 2.492 121.234 118.700 0.070 0.000 2.250 44 N HA -0.043 4.690 4.740 -0.011 0.000 0.190 44 N C 0.167 175.709 175.510 0.053 0.000 1.116 44 N CA -0.011 53.085 53.050 0.076 0.000 0.881 44 N CB 0.740 39.266 38.487 0.065 0.000 1.006 44 N HN 0.428 nan 8.380 nan 0.000 0.491 45 D N 0.750 121.174 120.400 0.040 0.000 2.358 45 D HA 0.041 4.674 4.640 -0.011 0.000 0.224 45 D C -0.504 175.812 176.300 0.027 0.000 1.123 45 D CA -0.032 53.985 54.000 0.028 0.000 0.833 45 D CB -0.191 40.621 40.800 0.020 0.000 0.946 45 D HN -0.054 nan 8.370 nan 0.000 0.505 46 N N -0.038 118.683 118.700 0.036 0.000 2.444 46 N HA 0.319 5.053 4.740 -0.011 0.000 0.262 46 N C 0.296 175.832 175.510 0.043 0.000 0.974 46 N CA -0.293 52.777 53.050 0.033 0.000 0.933 46 N CB 1.637 40.142 38.487 0.031 0.000 1.137 46 N HN -0.085 nan 8.380 nan 0.000 0.498 47 A N 2.325 125.163 122.820 0.030 0.000 2.218 47 A HA 0.417 4.730 4.320 -0.011 0.000 0.209 47 A C 0.705 178.306 177.584 0.027 0.000 1.168 47 A CA 0.301 52.356 52.037 0.029 0.000 0.804 47 A CB -0.078 18.927 19.000 0.007 0.000 0.834 47 A HN 0.647 nan 8.150 nan 0.000 0.482 48 A N -0.183 122.652 122.820 0.025 0.000 2.305 48 A HA 0.638 4.952 4.320 -0.011 0.000 0.322 48 A C 0.009 177.619 177.584 0.043 0.000 1.187 48 A CA -0.494 51.559 52.037 0.026 0.000 0.825 48 A CB 0.262 19.271 19.000 0.014 0.000 1.164 48 A HN 0.478 nan 8.150 nan 0.000 0.498 49 M N 3.214 122.850 119.600 0.061 0.000 2.217 49 M HA 0.327 4.801 4.480 -0.011 0.000 0.352 49 M C -0.069 176.248 176.300 0.028 0.000 1.376 49 M CA 0.700 56.026 55.300 0.044 0.000 1.107 49 M CB -0.048 32.592 32.600 0.066 0.000 1.723 49 M HN 0.858 nan 8.290 nan 0.000 0.461 50 E N 4.293 124.495 120.200 0.005 0.000 2.416 50 E HA 0.475 4.818 4.350 -0.011 0.000 0.280 50 E C -2.173 174.430 176.600 0.005 0.000 1.055 50 E CA -1.135 55.272 56.400 0.012 0.000 0.825 50 E CB 1.438 31.154 29.700 0.027 0.000 1.312 50 E HN 0.618 nan 8.360 nan 0.000 0.452 51 L N 1.589 122.830 121.223 0.031 0.000 2.333 51 L HA 0.610 4.944 4.340 -0.011 0.000 0.280 51 L C -1.126 175.836 176.870 0.153 0.000 1.004 51 L CA -0.171 54.715 54.840 0.076 0.000 0.820 51 L CB 1.271 43.349 42.059 0.033 0.000 1.247 51 L HN 0.711 nan 8.230 nan 0.000 0.416 52 R N 2.276 122.897 120.500 0.202 0.000 2.651 52 R HA 0.504 4.837 4.340 -0.011 0.000 0.278 52 R C -1.185 175.107 176.300 -0.014 0.000 1.010 52 R CA -0.854 55.328 56.100 0.135 0.000 0.896 52 R CB 1.025 31.353 30.300 0.047 0.000 1.211 52 R HN 0.543 nan 8.270 nan 0.000 0.456 53 N N 1.384 119.947 118.700 -0.229 0.000 2.475 53 N HA 0.004 4.738 4.740 -0.011 0.000 0.267 53 N C 0.221 175.538 175.510 -0.323 0.000 1.169 53 N CA 0.182 52.841 53.050 -0.652 0.000 0.947 53 N CB 1.508 39.663 38.487 -0.554 0.000 1.061 53 N HN 0.772 nan 8.380 nan 0.000 0.466 54 T N -0.214 114.153 114.554 -0.311 0.000 3.069 54 T HA 0.191 4.534 4.350 -0.011 0.000 0.252 54 T C 0.621 175.245 174.700 -0.128 0.000 1.053 54 T CA -0.162 61.844 62.100 -0.157 0.000 0.964 54 T CB 0.005 68.809 68.868 -0.106 0.000 1.005 54 T HN 0.319 nan 8.240 nan 0.000 0.532 55 K N 1.790 122.094 120.400 -0.159 0.000 2.494 55 K HA 0.128 4.442 4.320 -0.011 0.000 0.273 55 K C 0.306 176.869 176.600 -0.062 0.000 0.970 55 K CA -0.104 56.124 56.287 -0.099 0.000 0.963 55 K CB 0.318 32.759 32.500 -0.098 0.000 0.913 55 K HN 0.176 nan 8.250 nan 0.000 0.502 56 E N 2.961 123.138 120.200 -0.038 0.000 2.392 56 E HA 0.043 4.386 4.350 -0.011 0.000 0.264 56 E C -2.017 174.579 176.600 -0.008 0.000 1.024 56 E CA -1.135 55.251 56.400 -0.024 0.000 0.903 56 E CB 0.297 29.985 29.700 -0.020 0.000 0.963 56 E HN 0.268 nan 8.360 nan 0.000 0.432 57 P HA 0.093 nan 4.420 nan 0.000 0.277 57 P C -0.517 176.815 177.300 0.054 0.000 1.271 57 P CA -0.522 62.600 63.100 0.036 0.000 0.795 57 P CB 0.312 32.031 31.700 0.031 0.000 1.101 58 F N 1.981 121.910 119.950 -0.034 0.000 2.590 58 F HA 0.242 4.763 4.527 -0.009 0.000 0.389 58 F C -0.196 175.561 175.800 -0.072 0.000 1.049 58 F CA 0.148 58.114 58.000 -0.057 0.000 1.199 58 F CB -0.440 38.520 39.000 -0.068 0.000 1.058 58 F HN 0.190 nan 8.300 nan 0.000 0.556 59 L N 5.570 126.299 121.223 -0.823 0.000 2.540 59 L HA 0.739 5.072 4.340 -0.011 0.000 0.256 59 L C -2.140 174.260 176.870 -0.783 0.000 1.001 59 L CA -1.170 53.213 54.840 -0.762 0.000 0.843 59 L CB 1.965 43.845 42.059 -0.298 0.000 1.436 59 L HN 0.476 nan 8.230 nan 0.000 0.410 60 L N 1.891 122.757 121.223 -0.595 0.000 2.365 60 L HA 0.553 4.887 4.340 -0.011 0.000 0.273 60 L C -0.087 176.646 176.870 -0.229 0.000 1.000 60 L CA -0.496 54.066 54.840 -0.463 0.000 0.819 60 L CB 1.943 43.755 42.059 -0.412 0.000 1.284 60 L HN 0.923 nan 8.230 nan 0.000 0.418 61 F N -1.471 118.414 119.950 -0.108 0.000 2.720 61 F HA 0.331 4.855 4.527 -0.005 0.000 0.301 61 F C 0.500 176.294 175.800 -0.011 0.000 1.103 61 F CA -0.884 57.082 58.000 -0.056 0.000 1.291 61 F CB -0.119 38.852 39.000 -0.048 0.000 1.086 61 F HN 0.363 nan 8.300 nan 0.000 0.592 62 D N 1.118 121.358 120.400 -0.266 0.000 2.249 62 D HA 0.508 5.142 4.640 -0.011 0.000 0.246 62 D C 1.315 177.610 176.300 -0.007 0.000 1.114 62 D CA 0.178 54.142 54.000 -0.059 0.000 0.854 62 D CB 1.925 42.612 40.800 -0.189 0.000 1.132 62 D HN 0.182 nan 8.370 nan 0.000 0.461 63 A N 3.938 126.796 122.820 0.063 0.000 1.930 63 A HA -0.200 4.113 4.320 -0.011 0.000 0.217 63 A C 1.792 179.417 177.584 0.067 0.000 1.175 63 A CA 1.334 53.407 52.037 0.060 0.000 0.627 63 A CB -0.649 18.392 19.000 0.068 0.000 0.815 63 A HN 0.815 nan 8.150 nan 0.000 0.443 64 N N 0.223 118.976 118.700 0.089 0.000 2.084 64 N HA -0.118 4.616 4.740 -0.011 0.000 0.190 64 N C 2.017 177.597 175.510 0.116 0.000 1.030 64 N CA 1.100 54.227 53.050 0.129 0.000 0.849 64 N CB -0.279 38.325 38.487 0.195 0.000 1.012 64 N HN 0.485 nan 8.380 nan 0.000 0.423 65 A N 1.346 124.224 122.820 0.096 0.000 1.940 65 A HA -0.129 4.185 4.320 -0.011 0.000 0.219 65 A C 2.140 179.800 177.584 0.128 0.000 1.176 65 A CA 1.086 53.192 52.037 0.115 0.000 0.631 65 A CB -0.656 18.357 19.000 0.022 0.000 0.814 65 A HN 0.209 nan 8.150 nan 0.000 0.446 66 I N -1.062 119.547 120.570 0.064 0.000 2.142 66 I HA -0.228 3.935 4.170 -0.011 0.000 0.240 66 I C 2.435 178.622 176.117 0.116 0.000 1.078 66 I CA 1.270 62.618 61.300 0.080 0.000 1.343 66 I CB -0.296 37.724 38.000 0.033 0.000 1.046 66 I HN 0.388 nan 8.210 nan 0.000 0.405 67 L N 1.055 122.320 121.223 0.069 0.000 2.017 67 L HA -0.193 4.140 4.340 -0.011 0.000 0.208 67 L C 2.594 179.450 176.870 -0.024 0.000 1.073 67 L CA 1.830 56.690 54.840 0.033 0.000 0.745 67 L CB -0.677 41.400 42.059 0.030 0.000 0.894 67 L HN 0.083 nan 8.230 nan 0.000 0.432 68 R N -2.062 118.408 120.500 -0.050 0.000 2.096 68 R HA -0.220 4.113 4.340 -0.011 0.000 0.235 68 R C 2.250 178.314 176.300 -0.395 0.000 1.127 68 R CA 1.794 57.731 56.100 -0.272 0.000 0.968 68 R CB -0.650 29.485 30.300 -0.275 0.000 0.861 68 R HN 0.463 nan 8.270 nan 0.000 0.440 69 Y N 1.243 121.453 120.300 -0.150 0.000 2.163 69 Y HA -0.205 4.340 4.550 -0.009 0.000 0.288 69 Y C 2.192 178.076 175.900 -0.027 0.000 1.136 69 Y CA 1.527 59.639 58.100 0.021 0.000 1.147 69 Y CB -0.143 38.445 38.460 0.213 0.000 0.987 69 Y HN -0.089 nan 8.280 nan 0.000 0.509 70 V N -1.493 118.486 119.914 0.108 0.000 2.759 70 V HA -0.193 3.920 4.120 -0.011 0.000 0.256 70 V C 1.699 177.731 176.094 -0.103 0.000 1.080 70 V CA 1.974 64.284 62.300 0.018 0.000 1.101 70 V CB -0.682 31.196 31.823 0.092 0.000 0.698 70 V HN 0.496 nan 8.190 nan 0.000 0.477 71 M N 0.234 119.741 119.600 -0.156 0.000 2.495 71 M HA 0.221 4.694 4.480 -0.011 0.000 0.237 71 M C 0.944 177.093 176.300 -0.250 0.000 1.131 71 M CA 0.761 55.952 55.300 -0.182 0.000 1.032 71 M CB -0.211 32.285 32.600 -0.174 0.000 1.513 71 M HN 0.512 nan 8.290 nan 0.000 0.488 72 D N 2.500 122.692 120.400 -0.345 0.000 2.692 72 D HA -0.214 4.419 4.640 -0.011 0.000 0.233 72 D C -0.767 175.282 176.300 -0.419 0.000 1.172 72 D CA 0.719 54.501 54.000 -0.362 0.000 0.636 72 D CB -0.705 39.990 40.800 -0.175 0.000 1.028 72 D HN 0.303 nan 8.370 nan 0.000 0.419 73 D N 0.125 120.116 120.400 -0.681 0.000 2.446 73 D HA 0.182 4.816 4.640 -0.011 0.000 0.251 73 D C 0.025 175.953 176.300 -0.619 0.000 1.137 73 D CA -0.583 53.139 54.000 -0.462 0.000 0.890 73 D CB -0.286 40.334 40.800 -0.300 0.000 1.071 73 D HN 0.199 nan 8.370 nan 0.000 0.528 74 F N 1.073 120.980 119.950 -0.073 0.000 2.668 74 F HA 0.241 4.761 4.527 -0.011 0.000 0.301 74 F C 0.981 176.717 175.800 -0.107 0.000 1.106 74 F CA -0.556 57.396 58.000 -0.080 0.000 1.289 74 F CB 0.671 39.644 39.000 -0.046 0.000 1.006 74 F HN 0.135 nan 8.300 nan 0.000 0.535 75 E N 0.103 120.290 120.200 -0.022 0.000 2.331 75 E HA 0.471 4.814 4.350 -0.011 0.000 0.272 75 E C 0.955 177.486 176.600 -0.115 0.000 1.036 75 E CA 0.675 57.048 56.400 -0.044 0.000 0.864 75 E CB 1.037 30.709 29.700 -0.048 0.000 1.035 75 E HN 0.326 nan 8.360 nan 0.000 0.408 76 G N 2.970 111.718 108.800 -0.086 0.000 2.136 76 G HA2 -0.332 3.622 3.960 -0.011 0.000 0.242 76 G HA3 -0.332 3.622 3.960 -0.011 0.000 0.242 76 G C 0.670 175.478 174.900 -0.154 0.000 0.989 76 G CA 0.558 45.600 45.100 -0.095 0.000 0.682 76 G HN 0.574 nan 8.290 nan 0.000 0.522 77 Q N -0.870 118.828 119.800 -0.170 0.000 2.435 77 Q HA 0.072 4.406 4.340 -0.011 0.000 0.207 77 Q C 2.314 178.398 176.000 0.139 0.000 0.956 77 Q CA 1.268 56.986 55.803 -0.142 0.000 0.917 77 Q CB 0.121 28.819 28.738 -0.066 0.000 0.997 77 Q HN 0.448 nan 8.270 nan 0.000 0.497 78 T N -0.476 114.122 114.554 0.073 0.000 3.037 78 T HA 0.068 4.412 4.350 -0.011 0.000 0.251 78 T C 0.652 175.402 174.700 0.083 0.000 1.079 78 T CA -0.095 62.055 62.100 0.083 0.000 1.067 78 T CB 0.188 69.087 68.868 0.050 0.000 0.948 78 T HN 0.088 nan 8.240 nan 0.000 0.496 79 S N 2.395 118.141 115.700 0.076 0.000 2.536 79 S HA -0.067 4.397 4.470 -0.011 0.000 0.290 79 S C 0.935 175.564 174.600 0.048 0.000 1.302 79 S CA -0.010 58.227 58.200 0.061 0.000 1.037 79 S CB 0.313 63.549 63.200 0.060 0.000 0.804 79 S HN 0.468 nan 8.310 nan 0.000 0.506 80 D N 1.610 122.012 120.400 0.004 0.000 2.149 80 D HA -0.072 4.561 4.640 -0.011 0.000 0.201 80 D C 1.935 178.006 176.300 -0.382 0.000 0.972 80 D CA 0.712 54.678 54.000 -0.056 0.000 0.835 80 D CB -0.025 40.815 40.800 0.067 0.000 0.966 80 D HN 0.506 nan 8.370 nan 0.000 0.476 81 K N 0.306 120.400 120.400 -0.510 0.000 2.015 81 K HA -0.245 4.068 4.320 -0.011 0.000 0.216 81 K C 2.247 178.730 176.600 -0.194 0.000 1.052 81 K CA 1.377 57.277 56.287 -0.644 0.000 0.937 81 K CB -0.307 32.095 32.500 -0.164 0.000 0.719 81 K HN 0.110 nan 8.250 nan 0.000 0.446 82 Y N 1.270 121.491 120.300 -0.131 0.000 2.220 82 Y HA -0.171 4.372 4.550 -0.011 0.000 0.291 82 Y C 2.455 178.344 175.900 -0.018 0.000 1.129 82 Y CA 1.718 59.794 58.100 -0.039 0.000 1.161 82 Y CB -0.280 38.174 38.460 -0.010 0.000 0.997 82 Y HN 0.219 nan 8.280 nan 0.000 0.522 83 Q N -0.682 119.130 119.800 0.020 0.000 2.170 83 Q HA -0.169 4.165 4.340 -0.011 0.000 0.203 83 Q C 2.017 178.003 176.000 -0.024 0.000 0.976 83 Q CA 1.752 57.540 55.803 -0.026 0.000 0.858 83 Q CB -0.675 28.092 28.738 0.047 0.000 0.907 83 Q HN 0.569 nan 8.270 nan 0.000 0.433 84 F N -0.224 119.630 119.950 -0.160 0.000 2.128 84 F HA 0.005 4.526 4.527 -0.010 0.000 0.295 84 F C 1.902 177.652 175.800 -0.083 0.000 1.100 84 F CA 1.150 59.096 58.000 -0.091 0.000 1.260 84 F CB -0.652 38.302 39.000 -0.076 0.000 1.009 84 F HN 0.085 nan 8.300 nan 0.000 0.476 85 A N 1.185 123.963 122.820 -0.071 0.000 1.896 85 A HA -0.243 4.071 4.320 -0.011 0.000 0.220 85 A C 2.327 179.755 177.584 -0.259 0.000 1.206 85 A CA 2.408 54.351 52.037 -0.156 0.000 0.647 85 A CB -1.363 17.580 19.000 -0.095 0.000 0.828 85 A HN 0.525 nan 8.150 nan 0.000 0.455 86 L N -1.756 119.271 121.223 -0.327 0.000 2.044 86 L HA -0.099 4.235 4.340 -0.011 0.000 0.205 86 L C 2.954 179.716 176.870 -0.180 0.000 1.075 86 L CA 1.223 55.896 54.840 -0.277 0.000 0.747 86 L CB -0.441 41.413 42.059 -0.343 0.000 0.903 86 L HN 0.461 nan 8.230 nan 0.000 0.435 87 A N -2.091 120.621 122.820 -0.180 0.000 2.095 87 A HA 0.035 4.348 4.320 -0.011 0.000 0.212 87 A C 2.275 179.758 177.584 -0.169 0.000 1.162 87 A CA 0.857 52.819 52.037 -0.125 0.000 0.753 87 A CB 0.075 19.033 19.000 -0.069 0.000 0.840 87 A HN 0.283 nan 8.150 nan 0.000 0.468 88 S N -1.002 114.492 115.700 -0.342 0.000 2.527 88 S HA 0.288 4.752 4.470 -0.011 0.000 0.227 88 S C 1.577 175.919 174.600 -0.430 0.000 1.059 88 S CA 0.187 58.109 58.200 -0.463 0.000 0.919 88 S CB -0.000 62.642 63.200 -0.928 0.000 0.805 88 S HN 0.436 nan 8.310 nan 0.000 0.500 89 L N 0.767 121.729 121.223 -0.436 0.000 2.262 89 L HA 0.210 4.544 4.340 -0.011 0.000 0.197 89 L C 2.505 179.292 176.870 -0.138 0.000 1.073 89 L CA 0.701 55.386 54.840 -0.259 0.000 0.800 89 L CB -0.523 41.402 42.059 -0.223 0.000 0.987 89 L HN 0.230 nan 8.230 nan 0.000 0.470 90 Q N 1.115 120.851 119.800 -0.108 0.000 2.224 90 Q HA -0.207 4.127 4.340 -0.011 0.000 0.203 90 Q C 1.789 177.853 176.000 0.108 0.000 0.970 90 Q CA 1.901 57.696 55.803 -0.013 0.000 0.865 90 Q CB 0.003 28.743 28.738 0.004 0.000 0.922 90 Q HN 0.650 nan 8.270 nan 0.000 0.445 91 N N -0.557 118.189 118.700 0.077 0.000 2.166 91 N HA -0.197 4.537 4.740 -0.011 0.000 0.186 91 N C 1.584 177.229 175.510 0.224 0.000 1.019 91 N CA 1.275 54.428 53.050 0.172 0.000 0.856 91 N CB -0.446 38.081 38.487 0.067 0.000 0.993 91 N HN 0.217 nan 8.380 nan 0.000 0.426 92 L N 0.157 121.404 121.223 0.041 0.000 2.191 92 L HA -0.064 4.270 4.340 -0.011 0.000 0.212 92 L C 2.078 178.933 176.870 -0.025 0.000 1.103 92 L CA 0.760 55.532 54.840 -0.113 0.000 0.769 92 L CB -0.446 41.479 42.059 -0.223 0.000 0.908 92 L HN 0.287 nan 8.230 nan 0.000 0.438 93 L N -1.564 119.631 121.223 -0.047 0.000 2.456 93 L HA -0.189 4.144 4.340 -0.011 0.000 0.224 93 L C 1.749 178.461 176.870 -0.263 0.000 1.148 93 L CA 0.891 55.622 54.840 -0.182 0.000 0.825 93 L CB -0.416 41.460 42.059 -0.305 0.000 0.937 93 L HN 0.252 nan 8.230 nan 0.000 0.450 94 Y N -2.261 118.109 120.300 0.117 0.000 2.490 94 Y HA 0.049 4.593 4.550 -0.010 0.000 0.281 94 Y C 0.809 176.769 175.900 0.101 0.000 1.174 94 Y CA -0.560 57.591 58.100 0.086 0.000 1.295 94 Y CB -0.382 38.101 38.460 0.039 0.000 1.062 94 Y HN 0.132 nan 8.280 nan 0.000 0.522 95 H N 0.270 119.375 119.070 0.058 0.000 2.764 95 H HA 0.074 4.624 4.556 -0.010 0.000 0.341 95 H C 1.196 176.529 175.328 0.009 0.000 1.072 95 H CA -0.071 55.996 56.048 0.031 0.000 1.444 95 H CB 0.854 30.625 29.762 0.014 0.000 1.458 95 H HN 0.073 nan 8.280 nan 0.000 0.572 96 K N 1.285 121.741 120.400 0.093 0.000 2.103 96 K HA -0.140 4.174 4.320 -0.011 0.000 0.207 96 K C 0.366 176.996 176.600 0.051 0.000 1.048 96 K CA 1.411 57.728 56.287 0.051 0.000 0.930 96 K CB 0.344 32.858 32.500 0.024 0.000 0.716 96 K HN 0.671 nan 8.250 nan 0.000 0.444 97 E N 0.456 120.702 120.200 0.077 0.000 2.256 97 E HA 0.211 4.554 4.350 -0.011 0.000 0.268 97 E C -1.229 175.409 176.600 0.063 0.000 0.877 97 E CA -0.472 55.958 56.400 0.051 0.000 0.757 97 E CB 1.281 31.003 29.700 0.036 0.000 1.183 97 E HN -0.023 nan 8.360 nan 0.000 0.418 98 L N 5.566 126.796 121.223 0.012 0.000 2.360 98 L HA 0.293 4.626 4.340 -0.011 0.000 0.276 98 L C -1.798 175.056 176.870 -0.027 0.000 1.121 98 L CA -1.743 53.075 54.840 -0.036 0.000 0.845 98 L CB 0.561 42.587 42.059 -0.056 0.000 1.143 98 L HN 0.474 nan 8.230 nan 0.000 0.452 99 P HA 0.116 nan 4.420 nan 0.000 0.273 99 P C -0.244 177.059 177.300 0.005 0.000 1.428 99 P CA -0.309 62.797 63.100 0.009 0.000 0.995 99 P CB 0.871 32.597 31.700 0.044 0.000 1.286 100 Q N 1.425 121.218 119.800 -0.012 0.000 2.167 100 Q HA -0.184 4.149 4.340 -0.011 0.000 0.202 100 Q C 2.060 178.038 176.000 -0.038 0.000 0.970 100 Q CA 1.311 57.097 55.803 -0.028 0.000 0.855 100 Q CB -0.005 28.714 28.738 -0.032 0.000 0.911 100 Q HN 0.555 nan 8.270 nan 0.000 0.438 101 Q N -0.312 119.450 119.800 -0.063 0.000 2.079 101 Q HA -0.184 4.150 4.340 -0.011 0.000 0.200 101 Q C 1.928 177.835 176.000 -0.155 0.000 0.974 101 Q CA 1.075 56.801 55.803 -0.128 0.000 0.840 101 Q CB 0.168 28.789 28.738 -0.194 0.000 0.898 101 Q HN 0.507 nan 8.270 nan 0.000 0.430 102 H N -0.794 118.262 119.070 -0.023 0.000 2.326 102 H HA -0.101 4.448 4.556 -0.010 0.000 0.301 102 H C 2.283 177.597 175.328 -0.024 0.000 1.081 102 H CA 1.545 57.581 56.048 -0.020 0.000 1.334 102 H CB -0.275 29.468 29.762 -0.031 0.000 1.385 102 H HN 0.125 nan 8.280 nan 0.000 0.504 103 V N 1.341 121.294 119.914 0.066 0.000 2.317 103 V HA -0.322 3.791 4.120 -0.011 0.000 0.251 103 V C 2.875 178.981 176.094 0.019 0.000 1.065 103 V CA 2.686 64.993 62.300 0.012 0.000 1.049 103 V CB -1.077 30.728 31.823 -0.030 0.000 0.651 103 V HN 0.672 nan 8.190 nan 0.000 0.450 104 E N -0.692 119.510 120.200 0.003 0.000 2.051 104 E HA -0.209 4.134 4.350 -0.011 0.000 0.192 104 E C 2.207 178.817 176.600 0.017 0.000 0.991 104 E CA 1.863 58.260 56.400 -0.005 0.000 0.799 104 E CB -0.791 28.892 29.700 -0.028 0.000 0.748 104 E HN 0.465 nan 8.360 nan 0.000 0.449 105 V N 0.740 120.672 119.914 0.031 0.000 2.407 105 V HA -0.122 3.991 4.120 -0.011 0.000 0.245 105 V C 2.773 178.933 176.094 0.110 0.000 1.041 105 V CA 1.508 63.840 62.300 0.052 0.000 1.040 105 V CB -0.427 31.426 31.823 0.051 0.000 0.671 105 V HN 0.521 nan 8.190 nan 0.000 0.455 106 L N 0.729 122.047 121.223 0.158 0.000 2.083 106 L HA -0.170 4.163 4.340 -0.011 0.000 0.209 106 L C 2.794 179.848 176.870 0.307 0.000 1.083 106 L CA 2.089 57.101 54.840 0.287 0.000 0.752 106 L CB -1.181 40.993 42.059 0.192 0.000 0.899 106 L HN 0.593 nan 8.230 nan 0.000 0.433 107 T N -3.560 111.092 114.554 0.163 0.000 2.770 107 T HA -0.101 4.243 4.350 -0.011 0.000 0.263 107 T C 1.723 176.489 174.700 0.111 0.000 1.039 107 T CA 1.084 63.267 62.100 0.139 0.000 1.142 107 T CB -0.429 68.474 68.868 0.058 0.000 0.868 107 T HN 0.135 nan 8.240 nan 0.000 0.435 108 N N 1.740 120.478 118.700 0.063 0.000 2.036 108 N HA -0.139 4.595 4.740 -0.011 0.000 0.199 108 N C 1.729 177.247 175.510 0.012 0.000 1.036 108 N CA 1.802 54.867 53.050 0.025 0.000 0.870 108 N CB -0.440 38.052 38.487 0.009 0.000 1.055 108 N HN 0.570 nan 8.380 nan 0.000 0.436 109 K N 0.264 120.675 120.400 0.019 0.000 2.044 109 K HA -0.125 4.188 4.320 -0.011 0.000 0.210 109 K C 1.933 178.444 176.600 -0.148 0.000 1.049 109 K CA 1.502 57.738 56.287 -0.085 0.000 0.927 109 K CB -0.259 32.199 32.500 -0.069 0.000 0.713 109 K HN 0.193 nan 8.250 nan 0.000 0.443 110 A N 1.270 124.129 122.820 0.066 0.000 1.892 110 A HA -0.186 4.127 4.320 -0.011 0.000 0.218 110 A C 1.984 179.657 177.584 0.148 0.000 1.188 110 A CA 1.825 53.996 52.037 0.223 0.000 0.631 110 A CB -0.599 18.666 19.000 0.441 0.000 0.822 110 A HN 0.402 nan 8.150 nan 0.000 0.447 111 I N -0.803 119.834 120.570 0.112 0.000 3.684 111 I HA 0.009 4.172 4.170 -0.011 0.000 0.304 111 I C 2.650 178.779 176.117 0.020 0.000 1.278 111 I CA 0.800 62.164 61.300 0.107 0.000 1.272 111 I CB -0.651 37.398 38.000 0.082 0.000 1.029 111 I HN 0.595 nan 8.210 nan 0.000 0.458 112 E N 1.965 122.135 120.200 -0.051 0.000 2.024 112 E HA -0.146 4.197 4.350 -0.011 0.000 0.190 112 E C 1.741 178.254 176.600 -0.146 0.000 0.974 112 E CA 1.413 57.755 56.400 -0.096 0.000 0.810 112 E CB -0.566 29.060 29.700 -0.123 0.000 0.775 112 E HN 0.471 nan 8.360 nan 0.000 0.453 113 N N -0.893 117.617 118.700 -0.316 0.000 2.251 113 N HA 0.078 4.812 4.740 -0.011 0.000 0.181 113 N C 1.615 176.937 175.510 -0.313 0.000 1.019 113 N CA 1.493 54.251 53.050 -0.487 0.000 0.862 113 N CB -0.113 37.748 38.487 -1.042 0.000 0.992 113 N HN 0.602 nan 8.380 nan 0.000 0.429 114 Y N -0.515 119.778 120.300 -0.012 0.000 2.539 114 Y HA 0.387 4.930 4.550 -0.010 0.000 0.284 114 Y C 0.542 176.497 175.900 0.092 0.000 1.134 114 Y CA -0.533 57.588 58.100 0.035 0.000 1.251 114 Y CB 0.986 39.470 38.460 0.040 0.000 1.260 114 Y HN -0.101 nan 8.280 nan 0.000 0.528 115 L N 0.726 122.115 121.223 0.275 0.000 2.307 115 L HA 0.374 4.707 4.340 -0.011 0.000 0.284 115 L C -0.188 176.837 176.870 0.257 0.000 1.023 115 L CA -0.325 54.683 54.840 0.279 0.000 0.810 115 L CB 1.801 44.075 42.059 0.360 0.000 1.231 115 L HN -0.037 nan 8.230 nan 0.000 0.423 116 V N 2.315 122.384 119.914 0.258 0.000 3.380 116 V HA 0.168 4.282 4.120 -0.011 0.000 0.277 116 V C 1.118 177.421 176.094 0.348 0.000 1.590 116 V CA 0.913 63.359 62.300 0.243 0.000 1.019 116 V CB 0.570 32.473 31.823 0.132 0.000 0.828 116 V HN 0.819 nan 8.190 nan 0.000 0.427 117 E N 0.098 120.470 120.200 0.285 0.000 2.357 117 E HA 0.595 4.938 4.350 -0.011 0.000 0.190 117 E C 1.471 178.065 176.600 -0.010 0.000 1.022 117 E CA 1.162 57.640 56.400 0.131 0.000 1.068 117 E CB -0.358 29.379 29.700 0.061 0.000 1.465 117 E HN 1.421 nan 8.360 nan 0.000 0.503 118 L N 0.272 121.378 121.223 -0.195 0.000 3.739 118 L HA 0.161 4.494 4.340 -0.011 0.000 0.442 118 L C 1.496 178.280 176.870 -0.143 0.000 1.241 118 L CA 2.488 57.155 54.840 -0.290 0.000 0.819 118 L CB -3.517 38.221 42.059 -0.535 0.000 1.679 118 L HN 1.363 nan 8.230 nan 0.000 0.889 119 K N -0.231 120.124 120.400 -0.075 0.000 2.910 119 K HA 0.478 4.792 4.320 -0.011 0.000 0.339 119 K C 0.915 177.474 176.600 -0.068 0.000 1.031 119 K CA 1.937 58.196 56.287 -0.047 0.000 1.014 119 K CB -0.065 32.421 32.500 -0.024 0.000 0.869 119 K HN 1.435 nan 8.250 nan 0.000 0.531 120 E N -1.645 118.523 120.200 -0.053 0.000 2.231 120 E HA 0.303 4.646 4.350 -0.011 0.000 0.117 120 E C -2.329 174.246 176.600 -0.042 0.000 1.448 120 E CA -1.241 55.124 56.400 -0.059 0.000 0.904 120 E CB -0.957 28.702 29.700 -0.070 0.000 2.047 120 E HN 0.443 nan 8.360 nan 0.000 0.573 121 P HA -0.047 nan 4.420 nan 0.000 0.260 121 P C -0.947 176.318 177.300 -0.059 0.000 1.147 121 P CA 0.727 63.796 63.100 -0.052 0.000 0.758 121 P CB 0.113 31.785 31.700 -0.046 0.000 0.744 122 L N 2.739 123.917 121.223 -0.075 0.000 2.360 122 L HA 0.186 4.520 4.340 -0.011 0.000 0.276 122 L C 1.374 178.202 176.870 -0.071 0.000 1.121 122 L CA -0.398 54.393 54.840 -0.081 0.000 0.845 122 L CB 0.382 42.371 42.059 -0.116 0.000 1.143 122 L HN 0.506 nan 8.230 nan 0.000 0.452 123 T N -1.311 113.208 114.554 -0.057 0.000 2.849 123 T HA 0.318 4.662 4.350 -0.011 0.000 0.284 123 T C 1.353 176.017 174.700 -0.061 0.000 1.004 123 T CA -0.075 61.987 62.100 -0.063 0.000 1.021 123 T CB 1.286 70.122 68.868 -0.053 0.000 1.013 123 T HN 0.767 nan 8.240 nan 0.000 0.527 124 T N 0.487 114.990 114.554 -0.086 0.000 2.788 124 T HA -0.071 4.272 4.350 -0.011 0.000 0.268 124 T C 2.043 176.729 174.700 -0.024 0.000 1.044 124 T CA 2.278 64.334 62.100 -0.074 0.000 1.139 124 T CB -1.404 67.383 68.868 -0.136 0.000 0.867 124 T HN 0.707 nan 8.240 nan 0.000 0.454 125 T N 1.433 115.954 114.554 -0.055 0.000 2.684 125 T HA -0.102 4.241 4.350 -0.011 0.000 0.267 125 T C 1.763 176.528 174.700 0.109 0.000 1.036 125 T CA 1.338 63.449 62.100 0.019 0.000 1.148 125 T CB -0.479 68.361 68.868 -0.047 0.000 0.863 125 T HN 0.470 nan 8.240 nan 0.000 0.436 126 D N 1.153 121.589 120.400 0.061 0.000 2.104 126 D HA -0.035 4.598 4.640 -0.011 0.000 0.194 126 D C 2.151 178.517 176.300 0.109 0.000 0.994 126 D CA 0.844 54.891 54.000 0.079 0.000 0.830 126 D CB -0.461 40.349 40.800 0.017 0.000 0.959 126 D HN 0.305 nan 8.370 nan 0.000 0.452 127 L N 0.197 121.459 121.223 0.064 0.000 2.093 127 L HA -0.102 4.232 4.340 -0.011 0.000 0.208 127 L C 2.491 179.466 176.870 0.174 0.000 1.085 127 L CA 0.605 55.494 54.840 0.081 0.000 0.755 127 L CB -0.260 41.806 42.059 0.011 0.000 0.904 127 L HN 0.018 nan 8.230 nan 0.000 0.435 128 I N -0.693 119.975 120.570 0.165 0.000 2.252 128 I HA -0.286 3.877 4.170 -0.011 0.000 0.245 128 I C 2.429 178.657 176.117 0.186 0.000 1.102 128 I CA 0.820 62.232 61.300 0.187 0.000 1.385 128 I CB -0.145 38.012 38.000 0.262 0.000 1.064 128 I HN 0.188 nan 8.210 nan 0.000 0.414 129 L N 0.593 121.941 121.223 0.210 0.000 1.989 129 L HA -0.257 4.077 4.340 -0.011 0.000 0.211 129 L C 2.364 179.372 176.870 0.230 0.000 1.071 129 L CA 1.906 56.870 54.840 0.207 0.000 0.749 129 L CB -0.898 41.300 42.059 0.231 0.000 0.890 129 L HN 0.224 nan 8.230 nan 0.000 0.431 130 F N 0.261 120.279 119.950 0.114 0.000 2.091 130 F HA -0.271 4.250 4.527 -0.011 0.000 0.299 130 F C 2.265 178.149 175.800 0.140 0.000 1.103 130 F CA 1.942 60.014 58.000 0.120 0.000 1.228 130 F CB -0.609 38.415 39.000 0.040 0.000 0.984 130 F HN 0.173 nan 8.300 nan 0.000 0.477 131 A N 0.653 123.617 122.820 0.241 0.000 1.865 131 A HA -0.261 4.053 4.320 -0.011 0.000 0.217 131 A C 2.041 179.647 177.584 0.036 0.000 1.191 131 A CA 2.126 54.236 52.037 0.123 0.000 0.623 131 A CB -1.086 18.004 19.000 0.150 0.000 0.826 131 A HN 0.536 nan 8.150 nan 0.000 0.444 132 N N -0.082 118.645 118.700 0.045 0.000 2.166 132 N HA -0.101 4.632 4.740 -0.011 0.000 0.186 132 N C 1.636 177.139 175.510 -0.010 0.000 1.019 132 N CA 1.530 54.587 53.050 0.011 0.000 0.856 132 N CB -0.565 37.924 38.487 0.004 0.000 0.993 132 N HN 0.263 nan 8.380 nan 0.000 0.426 133 V N 0.300 120.210 119.914 -0.006 0.000 2.358 133 V HA -0.215 3.899 4.120 -0.011 0.000 0.246 133 V C 1.945 177.983 176.094 -0.094 0.000 1.047 133 V CA 1.237 63.525 62.300 -0.020 0.000 1.035 133 V CB -0.695 31.152 31.823 0.040 0.000 0.658 133 V HN 0.272 nan 8.190 nan 0.000 0.452 134 Y N 1.430 121.543 120.300 -0.311 0.000 2.128 134 Y HA -0.259 4.284 4.550 -0.011 0.000 0.284 134 Y C 2.427 178.233 175.900 -0.156 0.000 1.154 134 Y CA 1.788 59.696 58.100 -0.320 0.000 1.149 134 Y CB -0.403 37.733 38.460 -0.540 0.000 0.976 134 Y HN 0.167 nan 8.280 nan 0.000 0.505 135 A N -0.225 122.627 122.820 0.053 0.000 1.972 135 A HA -0.138 4.176 4.320 -0.011 0.000 0.219 135 A C 2.151 179.690 177.584 -0.076 0.000 1.169 135 A CA 1.829 53.877 52.037 0.019 0.000 0.635 135 A CB -0.884 18.130 19.000 0.024 0.000 0.810 135 A HN 0.572 nan 8.150 nan 0.000 0.446 136 L N -1.894 119.274 121.223 -0.092 0.000 2.298 136 L HA 0.136 4.470 4.340 -0.011 0.000 0.209 136 L C 0.693 177.494 176.870 -0.116 0.000 1.084 136 L CA 0.503 55.287 54.840 -0.093 0.000 0.816 136 L CB 0.168 42.185 42.059 -0.071 0.000 0.967 136 L HN 0.389 nan 8.230 nan 0.000 0.460 137 N N -0.995 117.609 118.700 -0.161 0.000 2.805 137 N HA -0.006 4.728 4.740 -0.011 0.000 0.216 137 N C 0.632 176.003 175.510 -0.231 0.000 1.447 137 N CA 0.325 53.281 53.050 -0.157 0.000 0.785 137 N CB 0.495 38.932 38.487 -0.084 0.000 1.458 137 N HN -0.024 nan 8.380 nan 0.000 0.547 138 S N -1.392 114.066 115.700 -0.403 0.000 2.481 138 S HA -0.112 4.352 4.470 -0.011 0.000 0.231 138 S C 1.902 176.365 174.600 -0.228 0.000 0.996 138 S CA 1.186 59.029 58.200 -0.595 0.000 0.942 138 S CB 0.033 62.550 63.200 -1.139 0.000 0.768 138 S HN 0.379 nan 8.310 nan 0.000 0.520 139 S N 2.077 117.685 115.700 -0.153 0.000 2.387 139 S HA 0.051 4.515 4.470 -0.011 0.000 0.226 139 S C 1.836 176.433 174.600 -0.005 0.000 1.026 139 S CA 0.702 58.866 58.200 -0.060 0.000 0.972 139 S CB -0.709 62.442 63.200 -0.083 0.000 0.814 139 S HN 0.602 nan 8.310 nan 0.000 0.477 140 L N 1.276 122.475 121.223 -0.041 0.000 2.079 140 L HA -0.041 4.293 4.340 -0.011 0.000 0.210 140 L C 2.284 179.141 176.870 -0.021 0.000 1.081 140 L CA 1.507 56.328 54.840 -0.031 0.000 0.752 140 L CB -0.376 41.661 42.059 -0.037 0.000 0.896 140 L HN 0.280 nan 8.230 nan 0.000 0.433 141 V N -0.406 119.521 119.914 0.021 0.000 2.307 141 V HA -0.306 3.807 4.120 -0.011 0.000 0.245 141 V C 2.559 178.766 176.094 0.188 0.000 1.045 141 V CA 1.988 64.377 62.300 0.148 0.000 1.024 141 V CB -0.977 30.994 31.823 0.247 0.000 0.651 141 V HN 0.616 nan 8.190 nan 0.000 0.449 142 H N 1.229 120.356 119.070 0.095 0.000 2.353 142 H HA -0.184 4.365 4.556 -0.011 0.000 0.298 142 H C 2.448 177.804 175.328 0.046 0.000 1.103 142 H CA 2.331 58.442 56.048 0.105 0.000 1.293 142 H CB -0.029 29.770 29.762 0.062 0.000 1.372 142 H HN 0.584 nan 8.280 nan 0.000 0.501 143 S N -0.264 115.500 115.700 0.107 0.000 2.428 143 S HA -0.037 4.426 4.470 -0.011 0.000 0.230 143 S C 2.402 176.928 174.600 -0.123 0.000 1.014 143 S CA 1.200 59.406 58.200 0.010 0.000 0.957 143 S CB -0.174 63.041 63.200 0.026 0.000 0.784 143 S HN 0.597 nan 8.310 nan 0.000 0.499 144 K N 1.341 121.599 120.400 -0.237 0.000 2.044 144 K HA 0.312 4.625 4.320 -0.011 0.000 0.204 144 K C 0.618 176.775 176.600 -0.739 0.000 1.049 144 K CA 0.917 56.851 56.287 -0.588 0.000 0.945 144 K CB -0.857 31.103 32.500 -0.899 0.000 0.724 144 K HN 0.643 nan 8.250 nan 0.000 0.440 145 F N 0.097 120.085 119.950 0.064 0.000 2.676 145 F HA 0.324 4.844 4.527 -0.011 0.000 0.371 145 F C -2.089 173.709 175.800 -0.003 0.000 1.141 145 F CA -2.548 55.482 58.000 0.051 0.000 1.133 145 F CB 2.234 41.300 39.000 0.110 0.000 1.376 145 F HN -0.066 nan 8.300 nan 0.000 0.491 146 P HA -0.069 nan 4.420 nan 0.000 0.225 146 P C -0.229 177.067 177.300 -0.007 0.000 1.156 146 P CA 1.184 64.204 63.100 -0.133 0.000 0.787 146 P CB 0.451 32.044 31.700 -0.177 0.000 0.802 147 E N 0.598 120.836 120.200 0.062 0.000 2.141 147 E HA 0.331 4.675 4.350 -0.011 0.000 0.259 147 E C -0.239 176.411 176.600 0.084 0.000 0.883 147 E CA -0.537 55.900 56.400 0.062 0.000 0.744 147 E CB 1.385 31.099 29.700 0.025 0.000 1.150 147 E HN 0.222 nan 8.360 nan 0.000 0.420 148 L N 3.439 124.725 121.223 0.105 0.000 2.375 148 L HA 0.332 4.666 4.340 -0.011 0.000 0.271 148 L C -1.936 174.923 176.870 -0.019 0.000 1.107 148 L CA -1.990 52.880 54.840 0.050 0.000 0.806 148 L CB 0.190 42.308 42.059 0.099 0.000 1.146 148 L HN 0.126 nan 8.230 nan 0.000 0.447 149 P HA -0.086 nan 4.420 nan 0.000 0.263 149 P C 0.522 177.785 177.300 -0.062 0.000 1.168 149 P CA 0.216 63.255 63.100 -0.102 0.000 0.759 149 P CB 0.538 32.139 31.700 -0.165 0.000 0.782 150 S N 2.831 118.499 115.700 -0.054 0.000 2.402 150 S HA -0.168 4.296 4.470 -0.011 0.000 0.229 150 S C 1.469 176.074 174.600 0.007 0.000 1.021 150 S CA 0.900 59.084 58.200 -0.028 0.000 0.974 150 S CB -0.479 62.684 63.200 -0.062 0.000 0.800 150 S HN 0.374 nan 8.310 nan 0.000 0.484 151 K N 0.880 121.257 120.400 -0.038 0.000 2.002 151 K HA -0.017 4.297 4.320 -0.011 0.000 0.209 151 K C 2.161 178.723 176.600 -0.064 0.000 1.048 151 K CA 1.556 57.815 56.287 -0.048 0.000 0.930 151 K CB -0.693 31.763 32.500 -0.072 0.000 0.714 151 K HN 0.261 nan 8.250 nan 0.000 0.438 152 V N 1.392 121.231 119.914 -0.125 0.000 2.332 152 V HA -0.278 3.836 4.120 -0.011 0.000 0.248 152 V C 2.432 178.470 176.094 -0.094 0.000 1.055 152 V CA 1.838 64.018 62.300 -0.199 0.000 1.038 152 V CB -0.716 30.841 31.823 -0.444 0.000 0.651 152 V HN 0.452 nan 8.190 nan 0.000 0.450 153 H N 0.928 119.934 119.070 -0.106 0.000 2.352 153 H HA -0.158 4.392 4.556 -0.011 0.000 0.299 153 H C 2.184 177.491 175.328 -0.035 0.000 1.097 153 H CA 2.372 58.394 56.048 -0.045 0.000 1.311 153 H CB -0.144 29.603 29.762 -0.026 0.000 1.377 153 H HN 0.578 nan 8.280 nan 0.000 0.504 154 N N 0.131 118.890 118.700 0.099 0.000 2.188 154 N HA -0.085 4.648 4.740 -0.011 0.000 0.184 154 N C 2.216 177.706 175.510 -0.034 0.000 1.018 154 N CA 0.841 53.920 53.050 0.049 0.000 0.858 154 N CB -0.050 38.468 38.487 0.052 0.000 0.989 154 N HN 0.302 nan 8.380 nan 0.000 0.426 155 A N 0.984 123.774 122.820 -0.051 0.000 1.877 155 A HA -0.098 4.215 4.320 -0.011 0.000 0.216 155 A C 2.426 179.954 177.584 -0.094 0.000 1.186 155 A CA 1.195 53.196 52.037 -0.060 0.000 0.620 155 A CB -0.868 18.098 19.000 -0.056 0.000 0.822 155 A HN 0.092 nan 8.150 nan 0.000 0.443 156 V N -0.040 119.784 119.914 -0.150 0.000 2.295 156 V HA -0.269 3.844 4.120 -0.011 0.000 0.246 156 V C 3.084 179.083 176.094 -0.159 0.000 1.049 156 V CA 1.985 64.151 62.300 -0.224 0.000 1.024 156 V CB -1.314 30.321 31.823 -0.312 0.000 0.648 156 V HN 0.630 nan 8.190 nan 0.000 0.447 157 A N -0.219 122.489 122.820 -0.187 0.000 1.917 157 A HA -0.247 4.066 4.320 -0.011 0.000 0.219 157 A C 2.171 179.718 177.584 -0.062 0.000 1.182 157 A CA 2.406 54.366 52.037 -0.129 0.000 0.633 157 A CB -0.572 18.346 19.000 -0.137 0.000 0.819 157 A HN 0.475 nan 8.150 nan 0.000 0.448 158 L N -0.618 120.573 121.223 -0.053 0.000 2.044 158 L HA 0.135 4.469 4.340 -0.011 0.000 0.205 158 L C 2.590 179.447 176.870 -0.022 0.000 1.075 158 L CA 2.223 57.046 54.840 -0.030 0.000 0.747 158 L CB -0.979 41.068 42.059 -0.021 0.000 0.903 158 L HN 0.288 nan 8.230 nan 0.000 0.435 159 A N 0.235 123.038 122.820 -0.028 0.000 2.067 159 A HA -0.197 4.116 4.320 -0.011 0.000 0.219 159 A C 2.206 179.800 177.584 0.018 0.000 1.158 159 A CA 1.609 53.641 52.037 -0.008 0.000 0.661 159 A CB -0.709 18.278 19.000 -0.022 0.000 0.801 159 A HN 0.678 nan 8.150 nan 0.000 0.452 160 K N -0.183 120.227 120.400 0.016 0.000 2.366 160 K HA -0.017 4.296 4.320 -0.011 0.000 0.198 160 K C -0.203 176.423 176.600 0.044 0.000 1.044 160 K CA 0.601 56.924 56.287 0.059 0.000 0.973 160 K CB -0.082 32.462 32.500 0.073 0.000 0.767 160 K HN 0.264 nan 8.250 nan 0.000 0.475 161 K N 1.806 122.210 120.400 0.005 0.000 2.143 161 K HA 0.165 4.479 4.320 -0.011 0.000 0.272 161 K C -0.319 176.267 176.600 -0.022 0.000 1.001 161 K CA -0.727 55.533 56.287 -0.046 0.000 0.915 161 K CB 0.961 33.405 32.500 -0.092 0.000 1.047 161 K HN 0.287 nan 8.250 nan 0.000 0.458 162 H N 0.000 119.077 119.070 0.012 0.000 2.539 162 H HA 0.000 4.550 4.556 -0.011 0.000 0.296 162 H CA 0.000 56.054 56.048 0.009 0.000 1.023 162 H CB 0.000 29.767 29.762 0.008 0.000 1.292 162 H HN 0.000 nan 8.280 nan 0.000 0.496