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 3dkw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEFQRVHQQL LQSHHLFEPL SPVQLQELLA SSDLVNLDKG AYVFRQGEPA DATA SEQUENCE HAFYYLISGC VKIYRLTPEG QEKILEVTNE RNTFAEAMMF MDTPNYVATA DATA SEQUENCE QAVVPSQLFR FSNKAYLRQL QDNTPLALAL LAKLSTRLHQ RIDEIETLSL DATA SEQUENCE KNATHRVVRY LLTLAAHAPG ENCRVEIPVA KQLVAGHLSI QPETFSRIMH DATA SEQUENCE RLGDEGIIHL DGREISILDR ERLECFE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.244 176.300 -0.094 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 E N 1.723 121.903 120.200 -0.032 0.000 1.941 2 E HA 0.455 4.807 4.350 0.003 0.000 0.275 2 E C -0.153 176.617 176.600 0.283 0.000 1.113 2 E CA -0.147 56.189 56.400 -0.106 0.000 0.878 2 E CB 0.048 29.936 29.700 0.314 0.000 1.070 2 E HN 0.266 nan 8.360 nan 0.000 0.399 3 F N 0.504 120.512 119.950 0.096 0.000 3.093 3 F HA -0.486 4.042 4.527 0.002 0.000 0.240 3 F C 0.898 176.825 175.800 0.211 0.000 1.138 3 F CA 1.120 59.237 58.000 0.194 0.000 1.408 3 F CB -1.701 37.375 39.000 0.127 0.000 0.627 3 F HN 0.631 nan 8.300 nan 0.000 0.532 4 Q N 0.839 121.009 119.800 0.615 0.000 3.089 4 Q HA -0.249 4.093 4.340 0.003 0.000 0.031 4 Q C 0.453 176.589 176.000 0.228 0.000 1.668 4 Q CA 0.844 56.855 55.803 0.346 0.000 0.230 4 Q CB -0.553 28.320 28.738 0.226 0.000 1.854 4 Q HN 0.867 nan 8.270 nan 0.000 0.320 5 R N -2.508 118.073 120.500 0.135 0.000 3.185 5 R HA -0.203 4.139 4.340 0.003 0.000 0.363 5 R C 0.859 177.179 176.300 0.034 0.000 0.469 5 R CA 1.326 57.469 56.100 0.072 0.000 1.474 5 R CB -1.679 28.661 30.300 0.066 0.000 1.772 5 R HN 0.536 nan 8.270 nan 0.000 0.336 6 V N -0.141 119.778 119.914 0.007 0.000 3.539 6 V HA 0.107 4.229 4.120 0.003 0.000 0.262 6 V C 1.651 177.677 176.094 -0.113 0.000 1.381 6 V CA 0.585 62.837 62.300 -0.080 0.000 1.060 6 V CB 0.174 31.908 31.823 -0.149 0.000 0.842 6 V HN 0.277 nan 8.190 nan 0.000 0.445 7 H N 0.353 119.455 119.070 0.053 0.000 2.436 7 H HA -0.051 4.507 4.556 0.003 0.000 0.294 7 H C 2.159 177.431 175.328 -0.092 0.000 1.048 7 H CA 1.504 57.561 56.048 0.014 0.000 1.353 7 H CB 0.263 30.036 29.762 0.018 0.000 1.414 7 H HN 0.461 nan 8.280 nan 0.000 0.536 8 Q N 1.075 120.894 119.800 0.031 0.000 2.291 8 Q HA -0.147 4.194 4.340 0.003 0.000 0.206 8 Q C 1.718 177.686 176.000 -0.053 0.000 0.976 8 Q CA 0.987 56.761 55.803 -0.047 0.000 0.875 8 Q CB 0.207 28.935 28.738 -0.016 0.000 0.927 8 Q HN 0.539 nan 8.270 nan 0.000 0.450 9 Q N -0.406 119.382 119.800 -0.020 0.000 2.245 9 Q HA -0.040 4.301 4.340 0.003 0.000 0.201 9 Q C 1.971 177.971 176.000 -0.000 0.000 0.955 9 Q CA 0.629 56.428 55.803 -0.006 0.000 0.870 9 Q CB 0.223 28.965 28.738 0.006 0.000 0.945 9 Q HN 0.420 nan 8.270 nan 0.000 0.461 10 L N 0.018 121.238 121.223 -0.004 0.000 2.156 10 L HA -0.125 4.217 4.340 0.003 0.000 0.208 10 L C 1.935 178.766 176.870 -0.065 0.000 1.095 10 L CA 0.847 55.711 54.840 0.041 0.000 0.770 10 L CB -0.072 42.071 42.059 0.139 0.000 0.914 10 L HN 0.221 nan 8.230 nan 0.000 0.439 11 L N -1.360 119.701 121.223 -0.270 0.000 2.416 11 L HA -0.031 4.311 4.340 0.003 0.000 0.216 11 L C 2.277 179.056 176.870 -0.153 0.000 1.098 11 L CA 0.095 54.621 54.840 -0.523 0.000 0.840 11 L CB -0.202 41.209 42.059 -1.080 0.000 0.981 11 L HN 0.177 nan 8.230 nan 0.000 0.462 12 Q N 0.557 120.318 119.800 -0.065 0.000 2.364 12 Q HA -0.139 4.202 4.340 0.003 0.000 0.209 12 Q C 2.173 178.217 176.000 0.073 0.000 0.977 12 Q CA 1.562 57.380 55.803 0.024 0.000 0.885 12 Q CB -0.020 28.725 28.738 0.013 0.000 0.941 12 Q HN 0.543 nan 8.270 nan 0.000 0.464 13 S N -1.918 113.835 115.700 0.090 0.000 2.486 13 S HA 0.028 4.500 4.470 0.003 0.000 0.220 13 S C 0.781 175.479 174.600 0.163 0.000 1.011 13 S CA -0.387 57.883 58.200 0.117 0.000 0.921 13 S CB -0.297 62.973 63.200 0.117 0.000 0.785 13 S HN 0.430 nan 8.310 nan 0.000 0.517 14 H N 1.945 121.081 119.070 0.109 0.000 2.690 14 H HA 0.116 4.674 4.556 0.003 0.000 0.365 14 H C 1.473 176.853 175.328 0.086 0.000 1.142 14 H CA 0.986 57.108 56.048 0.124 0.000 1.417 14 H CB 0.813 30.685 29.762 0.183 0.000 1.446 14 H HN 0.578 nan 8.280 nan 0.000 0.599 15 H N 2.048 120.952 119.070 -0.276 0.000 2.462 15 H HA -0.012 4.546 4.556 0.002 0.000 0.292 15 H C 1.846 177.162 175.328 -0.021 0.000 1.049 15 H CA 1.093 57.063 56.048 -0.130 0.000 1.334 15 H CB -0.106 29.530 29.762 -0.209 0.000 1.404 15 H HN 0.440 nan 8.280 nan 0.000 0.544 16 L N -0.718 120.381 121.223 -0.208 0.000 2.478 16 L HA 0.060 4.402 4.340 0.003 0.000 0.223 16 L C 0.753 177.341 176.870 -0.471 0.000 1.140 16 L CA 0.580 55.245 54.840 -0.292 0.000 0.842 16 L CB -0.046 41.672 42.059 -0.569 0.000 0.953 16 L HN 0.273 nan 8.230 nan 0.000 0.452 17 F N -1.570 118.403 119.950 0.039 0.000 2.706 17 F HA 0.144 4.672 4.527 0.002 0.000 0.313 17 F C 2.059 177.854 175.800 -0.009 0.000 1.096 17 F CA -0.229 57.761 58.000 -0.018 0.000 1.219 17 F CB 0.179 39.110 39.000 -0.115 0.000 1.051 17 F HN -0.075 nan 8.300 nan 0.000 0.568 18 E N 1.333 121.618 120.200 0.141 0.000 2.028 18 E HA -0.106 4.245 4.350 0.003 0.000 0.190 18 E C -0.615 176.015 176.600 0.050 0.000 0.984 18 E CA 1.115 57.570 56.400 0.091 0.000 0.800 18 E CB -1.132 28.615 29.700 0.079 0.000 0.758 18 E HN 0.250 nan 8.360 nan 0.000 0.448 19 P HA -0.109 nan 4.420 nan 0.000 0.220 19 P C 0.118 177.412 177.300 -0.010 0.000 1.148 19 P CA 0.924 64.023 63.100 -0.002 0.000 0.803 19 P CB 0.033 31.719 31.700 -0.023 0.000 0.782 20 L N 0.060 121.282 121.223 -0.002 0.000 2.453 20 L HA 0.083 4.425 4.340 0.003 0.000 0.272 20 L C 1.049 177.925 176.870 0.011 0.000 1.182 20 L CA -0.385 54.450 54.840 -0.007 0.000 0.858 20 L CB 0.158 42.226 42.059 0.016 0.000 1.120 20 L HN 0.028 nan 8.230 nan 0.000 0.474 21 S N 2.142 117.840 115.700 -0.003 0.000 2.617 21 S HA 0.277 4.748 4.470 0.003 0.000 0.269 21 S C -1.862 172.744 174.600 0.010 0.000 1.292 21 S CA -1.283 56.919 58.200 0.003 0.000 1.010 21 S CB 1.168 64.365 63.200 -0.006 0.000 0.944 21 S HN 0.408 nan 8.310 nan 0.000 0.536 22 P HA -0.115 nan 4.420 nan 0.000 0.218 22 P C 1.331 178.637 177.300 0.011 0.000 1.146 22 P CA 0.716 63.823 63.100 0.012 0.000 0.820 22 P CB -0.116 31.590 31.700 0.010 0.000 0.778 23 V N -0.800 119.118 119.914 0.007 0.000 2.488 23 V HA -0.200 3.921 4.120 0.003 0.000 0.246 23 V C 2.394 178.492 176.094 0.006 0.000 1.046 23 V CA 1.691 63.994 62.300 0.006 0.000 1.053 23 V CB -1.154 30.670 31.823 0.001 0.000 0.679 23 V HN 0.151 nan 8.190 nan 0.000 0.458 24 Q N -0.676 119.125 119.800 0.002 0.000 2.245 24 Q HA -0.092 4.249 4.340 0.003 0.000 0.201 24 Q C 2.183 178.197 176.000 0.024 0.000 0.955 24 Q CA 1.010 56.813 55.803 -0.001 0.000 0.870 24 Q CB -0.146 28.577 28.738 -0.025 0.000 0.945 24 Q HN 0.492 nan 8.270 nan 0.000 0.461 25 L N 0.881 122.124 121.223 0.032 0.000 2.093 25 L HA -0.197 4.144 4.340 0.003 0.000 0.208 25 L C 2.247 179.137 176.870 0.033 0.000 1.085 25 L CA 1.863 56.732 54.840 0.048 0.000 0.755 25 L CB -0.338 41.739 42.059 0.030 0.000 0.904 25 L HN 0.180 nan 8.230 nan 0.000 0.435 26 Q N -0.894 118.919 119.800 0.022 0.000 2.245 26 Q HA -0.219 4.123 4.340 0.003 0.000 0.201 26 Q C 2.060 178.076 176.000 0.027 0.000 0.955 26 Q CA 1.264 57.078 55.803 0.019 0.000 0.870 26 Q CB -0.020 28.728 28.738 0.017 0.000 0.945 26 Q HN 0.686 nan 8.270 nan 0.000 0.461 27 E N -0.203 120.016 120.200 0.032 0.000 2.208 27 E HA -0.162 4.189 4.350 0.003 0.000 0.193 27 E C 1.720 178.357 176.600 0.061 0.000 0.988 27 E CA 0.517 56.938 56.400 0.034 0.000 0.828 27 E CB 0.182 29.896 29.700 0.022 0.000 0.763 27 E HN 0.322 nan 8.360 nan 0.000 0.478 28 L N 0.220 121.499 121.223 0.093 0.000 2.249 28 L HA 0.078 4.420 4.340 0.003 0.000 0.207 28 L C 1.789 178.780 176.870 0.202 0.000 1.090 28 L CA 0.999 55.943 54.840 0.173 0.000 0.802 28 L CB 0.044 42.240 42.059 0.228 0.000 0.947 28 L HN 0.150 nan 8.230 nan 0.000 0.453 29 L N -0.554 120.743 121.223 0.123 0.000 2.376 29 L HA -0.012 4.330 4.340 0.003 0.000 0.219 29 L C 2.473 179.315 176.870 -0.047 0.000 1.133 29 L CA 0.715 55.581 54.840 0.042 0.000 0.816 29 L CB -0.710 41.328 42.059 -0.035 0.000 0.933 29 L HN 0.325 nan 8.230 nan 0.000 0.449 30 A N -1.095 121.721 122.820 -0.007 0.000 2.015 30 A HA -0.157 4.164 4.320 0.003 0.000 0.219 30 A C 2.453 180.017 177.584 -0.034 0.000 1.163 30 A CA 1.805 53.829 52.037 -0.022 0.000 0.646 30 A CB -0.262 18.742 19.000 0.006 0.000 0.806 30 A HN 0.306 nan 8.150 nan 0.000 0.448 31 S N -0.309 115.383 115.700 -0.014 0.000 2.524 31 S HA 0.123 4.594 4.470 0.003 0.000 0.215 31 S C 0.971 175.521 174.600 -0.085 0.000 0.986 31 S CA 0.541 58.727 58.200 -0.024 0.000 0.911 31 S CB -0.530 62.682 63.200 0.020 0.000 0.805 31 S HN 0.697 nan 8.310 nan 0.000 0.501 32 S N 1.058 116.672 115.700 -0.143 0.000 2.603 32 S HA 0.544 5.015 4.470 0.003 0.000 0.268 32 S C -0.704 173.717 174.600 -0.298 0.000 1.317 32 S CA -0.570 57.434 58.200 -0.327 0.000 1.012 32 S CB 1.227 64.079 63.200 -0.581 0.000 0.926 32 S HN 0.324 nan 8.310 nan 0.000 0.539 33 D N -0.087 120.132 120.400 -0.301 0.000 2.934 33 D HA 0.371 5.012 4.640 0.003 0.000 0.230 33 D C -1.225 174.936 176.300 -0.232 0.000 1.204 33 D CA -0.660 53.203 54.000 -0.228 0.000 0.873 33 D CB 1.431 42.145 40.800 -0.143 0.000 1.645 33 D HN 0.481 nan 8.370 nan 0.000 0.502 34 L N 3.683 124.758 121.223 -0.246 0.000 2.410 34 L HA 0.426 4.768 4.340 0.003 0.000 0.273 34 L C -1.105 175.642 176.870 -0.206 0.000 1.144 34 L CA 0.140 54.775 54.840 -0.341 0.000 0.863 34 L CB 0.836 42.755 42.059 -0.232 0.000 1.140 34 L HN 0.258 nan 8.230 nan 0.000 0.463 35 V N 5.223 124.999 119.914 -0.229 0.000 2.487 35 V HA 0.529 4.650 4.120 0.003 0.000 0.298 35 V C -0.498 175.532 176.094 -0.106 0.000 1.028 35 V CA -0.843 61.394 62.300 -0.105 0.000 0.860 35 V CB 1.737 33.551 31.823 -0.016 0.000 0.991 35 V HN 0.758 nan 8.190 nan 0.000 0.427 36 N N 4.786 123.444 118.700 -0.069 0.000 2.372 36 N HA 0.736 5.477 4.740 0.003 0.000 0.285 36 N C -1.060 174.421 175.510 -0.049 0.000 1.008 36 N CA -0.332 52.681 53.050 -0.062 0.000 0.880 36 N CB 2.263 40.721 38.487 -0.050 0.000 1.239 36 N HN 0.549 nan 8.380 nan 0.000 0.484 37 L N 0.862 122.052 121.223 -0.056 0.000 2.341 37 L HA 0.556 4.898 4.340 0.003 0.000 0.267 37 L C -0.070 176.763 176.870 -0.060 0.000 1.009 37 L CA -0.923 53.881 54.840 -0.059 0.000 0.819 37 L CB 1.778 43.791 42.059 -0.078 0.000 1.323 37 L HN 0.294 nan 8.230 nan 0.000 0.425 38 D N 0.016 120.380 120.400 -0.060 0.000 2.560 38 D HA 0.228 4.870 4.640 0.003 0.000 0.277 38 D C -0.443 175.810 176.300 -0.078 0.000 1.194 38 D CA -0.568 53.397 54.000 -0.059 0.000 1.092 38 D CB 0.685 41.458 40.800 -0.045 0.000 1.169 38 D HN 0.241 nan 8.370 nan 0.000 0.607 39 K N -0.026 120.330 120.400 -0.073 0.000 2.379 39 K HA 0.355 4.676 4.320 0.003 0.000 0.284 39 K C 0.428 176.963 176.600 -0.108 0.000 1.044 39 K CA 0.360 56.595 56.287 -0.087 0.000 0.974 39 K CB 0.089 32.548 32.500 -0.069 0.000 0.962 39 K HN 0.574 nan 8.250 nan 0.000 0.474 40 G N 2.217 110.923 108.800 -0.157 0.000 2.160 40 G HA2 -0.241 3.720 3.960 0.003 0.000 0.244 40 G HA3 -0.241 3.720 3.960 0.003 0.000 0.244 40 G C -0.170 174.562 174.900 -0.280 0.000 1.022 40 G CA 0.084 45.052 45.100 -0.220 0.000 0.741 40 G HN 0.835 nan 8.290 nan 0.000 0.508 41 A N -0.252 122.415 122.820 -0.254 0.000 2.292 41 A HA 0.785 5.106 4.320 0.003 0.000 0.319 41 A C -0.232 177.183 177.584 -0.283 0.000 1.206 41 A CA -0.653 51.267 52.037 -0.194 0.000 0.835 41 A CB 0.723 19.660 19.000 -0.103 0.000 1.164 41 A HN 0.553 nan 8.150 nan 0.000 0.505 42 Y N 1.922 122.163 120.300 -0.098 0.000 2.304 42 Y HA 0.286 4.840 4.550 0.006 0.000 0.328 42 Y C 1.432 177.216 175.900 -0.193 0.000 1.123 42 Y CA -0.053 57.955 58.100 -0.154 0.000 1.218 42 Y CB 1.314 39.700 38.460 -0.122 0.000 1.207 42 Y HN 0.392 nan 8.280 nan 0.000 0.495 43 V N 2.779 122.585 119.914 -0.181 0.000 2.300 43 V HA -0.072 4.049 4.120 0.003 0.000 0.241 43 V C -0.231 175.784 176.094 -0.131 0.000 1.034 43 V CA 1.064 63.200 62.300 -0.274 0.000 1.021 43 V CB -0.340 31.209 31.823 -0.456 0.000 0.662 43 V HN 0.653 nan 8.190 nan 0.000 0.458 44 F N -1.347 118.492 119.950 -0.185 0.000 2.615 44 F HA 0.747 5.275 4.527 0.001 0.000 0.312 44 F C -0.557 175.136 175.800 -0.179 0.000 1.119 44 F CA -1.633 56.227 58.000 -0.233 0.000 0.979 44 F CB 0.940 39.601 39.000 -0.565 0.000 1.266 44 F HN -0.233 nan 8.300 nan 0.000 0.444 45 R N 1.299 121.825 120.500 0.043 0.000 2.528 45 R HA 0.307 4.648 4.340 0.003 0.000 0.271 45 R C -0.526 175.852 176.300 0.130 0.000 1.056 45 R CA -1.019 55.075 56.100 -0.011 0.000 1.117 45 R CB 1.036 31.296 30.300 -0.068 0.000 1.085 45 R HN 0.813 nan 8.270 nan 0.000 0.530 46 Q N 0.854 120.702 119.800 0.080 0.000 2.348 46 Q HA 0.182 4.523 4.340 0.003 0.000 0.251 46 Q C 0.173 176.246 176.000 0.122 0.000 1.113 46 Q CA 0.622 56.508 55.803 0.139 0.000 0.902 46 Q CB 0.266 29.055 28.738 0.085 0.000 1.333 46 Q HN 0.943 nan 8.270 nan 0.000 0.457 47 G N 3.529 112.430 108.800 0.170 0.000 2.813 47 G HA2 -0.167 3.794 3.960 0.003 0.000 0.194 47 G HA3 -0.167 3.794 3.960 0.003 0.000 0.194 47 G C -0.345 174.643 174.900 0.145 0.000 1.010 47 G CA -0.568 44.605 45.100 0.120 0.000 0.771 47 G HN 0.579 nan 8.290 nan 0.000 0.485 48 E N 1.974 122.313 120.200 0.232 0.000 2.373 48 E HA 0.371 4.722 4.350 0.003 0.000 0.267 48 E C -2.436 174.325 176.600 0.269 0.000 1.032 48 E CA -1.599 54.964 56.400 0.270 0.000 0.889 48 E CB 0.939 30.838 29.700 0.331 0.000 0.984 48 E HN 0.107 nan 8.360 nan 0.000 0.425 49 P HA -0.034 nan 4.420 nan 0.000 0.267 49 P C -1.150 176.059 177.300 -0.150 0.000 1.205 49 P CA 0.158 63.274 63.100 0.027 0.000 0.765 49 P CB 0.590 32.423 31.700 0.222 0.000 0.828 50 A N 3.685 126.091 122.820 -0.690 0.000 2.404 50 A HA 0.203 4.524 4.320 0.003 0.000 0.273 50 A C 0.380 177.528 177.584 -0.727 0.000 1.144 50 A CA 0.289 51.670 52.037 -1.094 0.000 0.806 50 A CB -0.471 17.846 19.000 -1.139 0.000 1.080 50 A HN 0.671 nan 8.150 nan 0.000 0.509 51 H N 0.788 119.770 119.070 -0.148 0.000 3.787 51 H HA 0.424 4.981 4.556 0.002 0.000 0.262 51 H C 0.039 175.351 175.328 -0.026 0.000 1.181 51 H CA 0.848 56.863 56.048 -0.056 0.000 1.159 51 H CB 0.885 30.639 29.762 -0.013 0.000 1.563 51 H HN 0.868 nan 8.280 nan 0.000 0.699 52 A N 1.145 124.008 122.820 0.072 0.000 2.589 52 A HA 0.492 4.814 4.320 0.003 0.000 0.296 52 A C -1.477 176.020 177.584 -0.145 0.000 1.062 52 A CA -0.754 51.239 52.037 -0.074 0.000 0.686 52 A CB 1.119 19.974 19.000 -0.242 0.000 1.282 52 A HN 0.143 nan 8.150 nan 0.000 0.404 53 F N -0.122 119.635 119.950 -0.321 0.000 2.507 53 F HA 0.910 5.439 4.527 0.002 0.000 0.327 53 F C -1.147 174.409 175.800 -0.406 0.000 1.068 53 F CA -1.339 56.465 58.000 -0.327 0.000 0.965 53 F CB 0.719 39.564 39.000 -0.259 0.000 1.192 53 F HN 0.484 nan 8.300 nan 0.000 0.476 54 Y N 1.316 121.430 120.300 -0.310 0.000 2.487 54 Y HA 0.483 5.034 4.550 0.002 0.000 0.337 54 Y C -1.161 174.684 175.900 -0.092 0.000 1.076 54 Y CA -1.100 56.810 58.100 -0.316 0.000 1.115 54 Y CB 1.704 39.926 38.460 -0.396 0.000 1.235 54 Y HN 0.728 nan 8.280 nan 0.000 0.468 55 Y N 3.191 123.615 120.300 0.207 0.000 2.332 55 Y HA 0.520 5.072 4.550 0.002 0.000 0.326 55 Y C -1.662 174.447 175.900 0.348 0.000 0.978 55 Y CA -1.295 56.981 58.100 0.294 0.000 1.205 55 Y CB 0.855 39.524 38.460 0.349 0.000 1.131 55 Y HN 0.631 nan 8.280 nan 0.000 0.462 56 L N 6.975 128.108 121.223 -0.149 0.000 2.331 56 L HA 0.297 4.638 4.340 0.003 0.000 0.278 56 L C -0.387 176.226 176.870 -0.429 0.000 1.106 56 L CA 0.349 55.109 54.840 -0.133 0.000 0.824 56 L CB 0.724 42.811 42.059 0.047 0.000 1.142 56 L HN 0.837 nan 8.230 nan 0.000 0.443 57 I N 2.055 122.525 120.570 -0.166 0.000 2.499 57 I HA 0.162 4.333 4.170 0.003 0.000 0.243 57 I C 0.580 176.688 176.117 -0.015 0.000 1.085 57 I CA 0.913 62.184 61.300 -0.049 0.000 1.422 57 I CB -0.448 37.628 38.000 0.126 0.000 1.165 57 I HN 0.727 nan 8.210 nan 0.000 0.440 58 S N -0.389 115.304 115.700 -0.012 0.000 2.575 58 S HA 0.840 5.312 4.470 0.003 0.000 0.278 58 S C -0.303 174.284 174.600 -0.022 0.000 1.139 58 S CA -0.107 58.089 58.200 -0.006 0.000 0.954 58 S CB 1.683 64.888 63.200 0.009 0.000 1.054 58 S HN 0.839 nan 8.310 nan 0.000 0.483 59 G N 0.019 108.805 108.800 -0.024 0.000 2.298 59 G HA2 0.280 4.241 3.960 0.003 0.000 0.309 59 G HA3 0.280 4.241 3.960 0.003 0.000 0.309 59 G C -1.060 173.812 174.900 -0.047 0.000 1.279 59 G CA -0.229 44.849 45.100 -0.038 0.000 1.042 59 G HN 1.884 nan 8.290 nan 0.000 0.480 60 C N 0.031 119.290 119.300 -0.067 0.000 2.516 60 C HA 0.751 5.212 4.460 0.003 0.000 0.338 60 C C -0.532 174.382 174.990 -0.128 0.000 1.132 60 C CA -0.187 58.780 59.018 -0.084 0.000 1.310 60 C CB 0.388 28.087 27.740 -0.068 0.000 1.898 60 C HN 1.123 nan 8.230 nan 0.000 0.452 61 V N 7.138 126.941 119.914 -0.185 0.000 2.487 61 V HA 0.511 4.633 4.120 0.003 0.000 0.298 61 V C -0.238 175.674 176.094 -0.303 0.000 1.028 61 V CA -0.519 61.614 62.300 -0.279 0.000 0.860 61 V CB 1.893 33.467 31.823 -0.414 0.000 0.991 61 V HN 0.884 nan 8.190 nan 0.000 0.427 62 K N 4.621 124.892 120.400 -0.214 0.000 2.110 62 K HA 0.709 5.030 4.320 0.003 0.000 0.263 62 K C -0.108 176.378 176.600 -0.191 0.000 0.975 62 K CA -0.686 55.537 56.287 -0.107 0.000 0.895 62 K CB 2.227 34.767 32.500 0.067 0.000 1.060 62 K HN 0.441 nan 8.250 nan 0.000 0.448 63 I N 0.709 121.178 120.570 -0.168 0.000 3.098 63 I HA 0.026 4.198 4.170 0.003 0.000 0.241 63 I C 0.129 175.917 176.117 -0.548 0.000 1.081 63 I CA -0.248 60.854 61.300 -0.330 0.000 1.487 63 I CB -0.349 37.577 38.000 -0.123 0.000 1.366 63 I HN 0.878 nan 8.210 nan 0.000 0.463 64 Y N 1.651 121.933 120.300 -0.031 0.000 3.033 64 Y HA -0.313 4.237 4.550 0.001 0.000 0.392 64 Y C -0.179 175.732 175.900 0.018 0.000 1.450 64 Y CA -0.451 57.644 58.100 -0.007 0.000 1.352 64 Y CB -0.749 37.697 38.460 -0.024 0.000 1.493 64 Y HN 0.190 nan 8.280 nan 0.000 0.438 65 R N 0.339 121.011 120.500 0.288 0.000 2.912 65 R HA 0.706 5.048 4.340 0.003 0.000 0.262 65 R C -0.895 175.575 176.300 0.283 0.000 1.057 65 R CA -1.085 55.125 56.100 0.183 0.000 0.981 65 R CB 1.273 31.643 30.300 0.116 0.000 1.201 65 R HN 0.684 nan 8.270 nan 0.000 0.484 66 L N 2.456 123.785 121.223 0.175 0.000 2.512 66 L HA 0.191 4.532 4.340 0.003 0.000 0.247 66 L C 0.265 177.190 176.870 0.092 0.000 1.204 66 L CA -0.439 54.488 54.840 0.146 0.000 1.153 66 L CB 0.160 42.286 42.059 0.112 0.000 1.415 66 L HN 0.748 nan 8.230 nan 0.000 0.406 67 T N -1.034 113.571 114.554 0.085 0.000 2.795 67 T HA 0.203 4.554 4.350 0.003 0.000 0.314 67 T C -1.993 172.732 174.700 0.041 0.000 1.069 67 T CA -1.226 60.908 62.100 0.057 0.000 1.071 67 T CB 0.004 68.901 68.868 0.049 0.000 0.988 67 T HN 0.178 nan 8.240 nan 0.000 0.543 68 P HA 0.221 nan 4.420 nan 0.000 0.271 68 P C 0.416 177.727 177.300 0.018 0.000 1.244 68 P CA -0.123 62.992 63.100 0.024 0.000 0.793 68 P CB 0.426 32.139 31.700 0.021 0.000 0.984 69 E N -0.801 119.408 120.200 0.014 0.000 4.549 69 E HA -0.179 4.173 4.350 0.003 0.000 0.193 69 E C 0.802 177.406 176.600 0.007 0.000 0.844 69 E CA 1.160 57.565 56.400 0.009 0.000 2.448 69 E CB -1.941 27.763 29.700 0.007 0.000 1.641 69 E HN 0.875 nan 8.360 nan 0.000 0.584 70 G N 0.367 109.173 108.800 0.010 0.000 2.151 70 G HA2 -0.166 3.796 3.960 0.003 0.000 0.156 70 G HA3 -0.166 3.796 3.960 0.003 0.000 0.156 70 G C -0.368 174.532 174.900 -0.001 0.000 1.017 70 G CA 0.249 45.354 45.100 0.008 0.000 0.686 70 G HN 0.041 nan 8.290 nan 0.000 0.503 71 Q N 0.117 119.916 119.800 -0.001 0.000 2.377 71 Q HA 0.468 4.809 4.340 0.003 0.000 0.271 71 Q C -0.285 175.701 176.000 -0.023 0.000 1.077 71 Q CA -0.524 55.267 55.803 -0.021 0.000 0.820 71 Q CB 1.648 30.374 28.738 -0.020 0.000 1.347 71 Q HN 0.582 nan 8.270 nan 0.000 0.444 72 E N 1.407 121.558 120.200 -0.082 0.000 2.167 72 E HA 0.200 4.551 4.350 0.003 0.000 0.284 72 E C -0.471 176.077 176.600 -0.087 0.000 1.016 72 E CA -0.258 56.062 56.400 -0.133 0.000 0.817 72 E CB 1.290 30.714 29.700 -0.460 0.000 1.080 72 E HN 0.112 nan 8.360 nan 0.000 0.397 73 K N 5.007 125.423 120.400 0.026 0.000 2.263 73 K HA 0.202 4.524 4.320 0.003 0.000 0.272 73 K C -0.458 176.205 176.600 0.105 0.000 1.033 73 K CA -0.694 55.619 56.287 0.045 0.000 0.884 73 K CB 0.551 33.083 32.500 0.052 0.000 1.107 73 K HN 0.424 nan 8.250 nan 0.000 0.460 74 I N 6.023 126.632 120.570 0.066 0.000 2.496 74 I HA -0.037 4.134 4.170 0.003 0.000 0.285 74 I C 1.115 177.283 176.117 0.085 0.000 1.080 74 I CA 0.121 61.484 61.300 0.104 0.000 1.404 74 I CB 0.734 38.761 38.000 0.045 0.000 1.403 74 I HN 0.739 nan 8.210 nan 0.000 0.539 75 L N 5.138 126.418 121.223 0.096 0.000 2.262 75 L HA 0.145 4.487 4.340 0.003 0.000 0.197 75 L C 0.575 177.479 176.870 0.057 0.000 1.073 75 L CA 0.959 55.842 54.840 0.071 0.000 0.800 75 L CB 0.066 42.170 42.059 0.076 0.000 0.987 75 L HN 0.765 nan 8.230 nan 0.000 0.470 76 E N -1.656 118.576 120.200 0.053 0.000 2.363 76 E HA 0.494 4.845 4.350 0.003 0.000 0.281 76 E C -1.540 175.070 176.600 0.017 0.000 0.953 76 E CA -0.761 55.664 56.400 0.041 0.000 0.778 76 E CB 2.007 31.741 29.700 0.057 0.000 1.220 76 E HN -0.252 nan 8.360 nan 0.000 0.431 77 V N 2.145 122.062 119.914 0.006 0.000 2.370 77 V HA 0.348 4.470 4.120 0.003 0.000 0.283 77 V C -0.225 175.853 176.094 -0.025 0.000 1.023 77 V CA -0.467 61.816 62.300 -0.029 0.000 0.857 77 V CB 1.546 33.354 31.823 -0.024 0.000 0.985 77 V HN 0.793 nan 8.190 nan 0.000 0.443 78 T N 5.407 119.913 114.554 -0.079 0.000 2.771 78 T HA 0.377 4.728 4.350 0.003 0.000 0.291 78 T C 0.150 174.831 174.700 -0.032 0.000 0.954 78 T CA -0.374 61.709 62.100 -0.029 0.000 1.045 78 T CB 0.700 69.535 68.868 -0.055 0.000 0.917 78 T HN 0.637 nan 8.240 nan 0.000 0.484 79 N N 1.631 120.347 118.700 0.027 0.000 2.717 79 N HA 0.273 5.014 4.740 0.003 0.000 0.314 79 N C 0.209 175.738 175.510 0.031 0.000 1.324 79 N CA -0.882 52.179 53.050 0.018 0.000 0.902 79 N CB 0.345 38.850 38.487 0.029 0.000 1.126 79 N HN 0.725 nan 8.380 nan 0.000 0.579 80 E N 0.051 120.265 120.200 0.024 0.000 2.404 80 E HA 0.186 4.537 4.350 0.003 0.000 0.261 80 E C -0.711 175.915 176.600 0.043 0.000 1.074 80 E CA -0.355 56.052 56.400 0.011 0.000 0.917 80 E CB 0.579 30.291 29.700 0.019 0.000 0.965 80 E HN 0.324 nan 8.360 nan 0.000 0.433 81 R N 1.034 121.526 120.500 -0.013 0.000 3.416 81 R HA -0.148 4.193 4.340 0.003 0.000 0.263 81 R C -1.035 175.433 176.300 0.280 0.000 1.053 81 R CA 0.528 56.703 56.100 0.126 0.000 0.705 81 R CB -1.688 28.742 30.300 0.217 0.000 1.124 81 R HN 0.603 nan 8.270 nan 0.000 0.444 82 N N -0.483 118.323 118.700 0.178 0.000 2.371 82 N HA 0.158 4.900 4.740 0.003 0.000 0.280 82 N C -0.485 175.260 175.510 0.392 0.000 1.084 82 N CA -0.478 52.801 53.050 0.381 0.000 0.892 82 N CB 1.848 40.517 38.487 0.303 0.000 1.653 82 N HN 0.185 nan 8.380 nan 0.000 0.480 83 T N -0.976 113.885 114.554 0.511 0.000 2.909 83 T HA 0.778 5.129 4.350 0.003 0.000 0.289 83 T C -0.146 174.836 174.700 0.469 0.000 1.005 83 T CA -0.504 61.860 62.100 0.442 0.000 1.084 83 T CB 0.182 69.247 68.868 0.329 0.000 0.975 83 T HN 0.359 nan 8.240 nan 0.000 0.509 84 F N -0.437 119.714 119.950 0.334 0.000 2.578 84 F HA 0.741 5.269 4.527 0.001 0.000 0.311 84 F C 0.362 176.350 175.800 0.313 0.000 1.094 84 F CA -0.871 57.297 58.000 0.281 0.000 0.923 84 F CB 1.147 40.289 39.000 0.238 0.000 1.230 84 F HN 1.053 nan 8.300 nan 0.000 0.450 85 A N 1.354 124.373 122.820 0.332 0.000 3.031 85 A HA -0.223 4.098 4.320 0.003 0.000 0.244 85 A C 1.454 179.049 177.584 0.017 0.000 1.341 85 A CA 1.163 53.324 52.037 0.207 0.000 0.943 85 A CB -2.354 16.806 19.000 0.266 0.000 1.122 85 A HN 1.062 nan 8.150 nan 0.000 0.760 86 E N -0.246 119.923 120.200 -0.051 0.000 2.371 86 E HA 0.257 4.609 4.350 0.003 0.000 0.194 86 E C 1.538 177.806 176.600 -0.553 0.000 1.012 86 E CA 1.062 57.241 56.400 -0.368 0.000 0.860 86 E CB -0.836 28.613 29.700 -0.418 0.000 0.811 86 E HN 1.356 nan 8.360 nan 0.000 0.502 87 A N 1.203 123.845 122.820 -0.296 0.000 2.119 87 A HA 0.050 4.372 4.320 0.003 0.000 0.216 87 A C 2.080 179.390 177.584 -0.456 0.000 1.152 87 A CA 0.678 52.512 52.037 -0.338 0.000 0.708 87 A CB -0.372 18.635 19.000 0.013 0.000 0.805 87 A HN 0.106 nan 8.150 nan 0.000 0.460 88 M N -0.761 118.632 119.600 -0.344 0.000 2.549 88 M HA 0.009 4.491 4.480 0.003 0.000 0.260 88 M C 1.799 177.865 176.300 -0.390 0.000 1.076 88 M CA 0.930 56.058 55.300 -0.287 0.000 1.090 88 M CB -1.182 31.293 32.600 -0.208 0.000 1.418 88 M HN 0.496 nan 8.290 nan 0.000 0.486 89 M N -0.044 119.184 119.600 -0.619 0.000 2.111 89 M HA -0.109 4.373 4.480 0.003 0.000 0.257 89 M C 1.719 177.776 176.300 -0.405 0.000 1.096 89 M CA 1.662 56.639 55.300 -0.539 0.000 1.117 89 M CB -0.780 31.438 32.600 -0.636 0.000 1.265 89 M HN 0.195 nan 8.290 nan 0.000 0.427 90 F N -1.168 118.740 119.950 -0.070 0.000 2.805 90 F HA 0.069 4.598 4.527 0.004 0.000 0.301 90 F C 1.868 177.639 175.800 -0.049 0.000 1.196 90 F CA 0.261 58.231 58.000 -0.050 0.000 1.439 90 F CB -1.046 37.928 39.000 -0.044 0.000 1.117 90 F HN 0.144 nan 8.300 nan 0.000 0.581 91 M N 0.225 119.800 119.600 -0.041 0.000 2.510 91 M HA 0.019 4.500 4.480 0.003 0.000 0.256 91 M C 0.085 176.361 176.300 -0.041 0.000 1.132 91 M CA 0.647 55.941 55.300 -0.010 0.000 1.105 91 M CB -0.681 31.888 32.600 -0.052 0.000 1.375 91 M HN 0.100 nan 8.290 nan 0.000 0.477 92 D N 1.263 121.616 120.400 -0.078 0.000 2.835 92 D HA -0.102 4.539 4.640 0.003 0.000 0.230 92 D C 0.062 176.299 176.300 -0.106 0.000 1.130 92 D CA 1.087 55.038 54.000 -0.080 0.000 0.738 92 D CB -1.819 38.957 40.800 -0.039 0.000 1.090 92 D HN 0.465 nan 8.370 nan 0.000 0.433 93 T N -2.026 112.439 114.554 -0.147 0.000 2.749 93 T HA 0.482 4.834 4.350 0.003 0.000 0.295 93 T C -0.755 173.810 174.700 -0.226 0.000 0.936 93 T CA -1.285 60.719 62.100 -0.160 0.000 1.060 93 T CB 2.173 70.945 68.868 -0.160 0.000 0.904 93 T HN -0.162 nan 8.240 nan 0.000 0.500 94 P HA 0.023 nan 4.420 nan 0.000 0.216 94 P C -0.045 177.090 177.300 -0.275 0.000 1.153 94 P CA 0.736 63.709 63.100 -0.212 0.000 0.844 94 P CB 0.226 31.853 31.700 -0.121 0.000 0.787 95 N N -1.458 117.108 118.700 -0.224 0.000 2.380 95 N HA 0.262 5.003 4.740 0.003 0.000 0.290 95 N C -0.690 174.683 175.510 -0.229 0.000 1.236 95 N CA -0.765 52.156 53.050 -0.214 0.000 0.780 95 N CB 0.492 38.949 38.487 -0.051 0.000 1.438 95 N HN -0.107 nan 8.380 nan 0.000 0.491 96 Y N -0.241 120.052 120.300 -0.012 0.000 2.346 96 Y HA 0.127 4.678 4.550 0.001 0.000 0.330 96 Y C 1.627 177.571 175.900 0.073 0.000 1.178 96 Y CA -0.408 57.707 58.100 0.024 0.000 1.331 96 Y CB 0.644 39.165 38.460 0.102 0.000 1.253 96 Y HN 0.284 nan 8.280 nan 0.000 0.529 97 V N -0.890 119.173 119.914 0.248 0.000 3.214 97 V HA 0.777 4.899 4.120 0.003 0.000 0.330 97 V C 0.185 176.380 176.094 0.169 0.000 1.403 97 V CA 0.131 62.529 62.300 0.163 0.000 1.143 97 V CB -0.779 31.106 31.823 0.103 0.000 1.098 97 V HN 0.712 nan 8.190 nan 0.000 0.463 98 A N -0.612 122.353 122.820 0.243 0.000 2.587 98 A HA 0.783 5.105 4.320 0.003 0.000 0.293 98 A C -0.278 177.307 177.584 0.003 0.000 1.087 98 A CA -0.362 51.740 52.037 0.109 0.000 0.692 98 A CB 1.597 20.668 19.000 0.118 0.000 1.291 98 A HN 0.191 nan 8.150 nan 0.000 0.407 99 T N 2.199 116.570 114.554 -0.305 0.000 3.149 99 T HA 0.558 4.910 4.350 0.003 0.000 0.373 99 T C 0.311 174.570 174.700 -0.736 0.000 1.364 99 T CA 0.355 62.211 62.100 -0.407 0.000 1.110 99 T CB 0.380 69.137 68.868 -0.185 0.000 1.127 99 T HN 1.188 nan 8.240 nan 0.000 0.576 100 A N 3.256 125.502 122.820 -0.957 0.000 2.462 100 A HA 0.575 4.896 4.320 0.003 0.000 0.243 100 A C 0.247 177.546 177.584 -0.475 0.000 1.076 100 A CA -0.254 51.254 52.037 -0.882 0.000 0.773 100 A CB 0.474 18.700 19.000 -1.290 0.000 1.010 100 A HN 0.732 nan 8.150 nan 0.000 0.493 101 Q N 0.459 120.049 119.800 -0.349 0.000 2.353 101 Q HA 0.573 4.914 4.340 0.003 0.000 0.275 101 Q C -1.308 174.530 176.000 -0.270 0.000 1.029 101 Q CA -0.649 54.961 55.803 -0.322 0.000 0.848 101 Q CB 2.057 30.567 28.738 -0.382 0.000 1.390 101 Q HN 1.115 nan 8.270 nan 0.000 0.401 102 A N 2.473 125.131 122.820 -0.271 0.000 2.274 102 A HA 0.483 4.805 4.320 0.003 0.000 0.309 102 A C 0.769 178.244 177.584 -0.182 0.000 1.226 102 A CA -0.230 51.685 52.037 -0.204 0.000 0.853 102 A CB 0.633 19.531 19.000 -0.171 0.000 1.146 102 A HN 0.779 nan 8.150 nan 0.000 0.518 103 V N 2.081 121.908 119.914 -0.145 0.000 2.488 103 V HA 0.107 4.229 4.120 0.003 0.000 0.246 103 V C 0.831 176.864 176.094 -0.102 0.000 1.046 103 V CA 1.476 63.702 62.300 -0.123 0.000 1.053 103 V CB -1.514 30.248 31.823 -0.101 0.000 0.679 103 V HN 1.088 nan 8.190 nan 0.000 0.458 104 V N -4.672 115.186 119.914 -0.092 0.000 2.864 104 V HA 0.690 4.811 4.120 0.003 0.000 0.314 104 V C -2.957 173.093 176.094 -0.073 0.000 1.073 104 V CA -3.036 59.220 62.300 -0.073 0.000 0.956 104 V CB 1.023 32.811 31.823 -0.058 0.000 1.023 104 V HN 0.118 nan 8.190 nan 0.000 0.435 105 P HA 0.117 nan 4.420 nan 0.000 0.247 105 P C -0.287 176.980 177.300 -0.054 0.000 1.141 105 P CA 1.029 64.095 63.100 -0.056 0.000 0.858 105 P CB -0.122 31.552 31.700 -0.043 0.000 0.804 106 S N 2.459 118.121 115.700 -0.063 0.000 2.648 106 S HA 0.505 4.976 4.470 0.003 0.000 0.305 106 S C -0.529 174.036 174.600 -0.058 0.000 1.094 106 S CA -0.716 57.449 58.200 -0.058 0.000 0.983 106 S CB 1.805 64.965 63.200 -0.067 0.000 1.101 106 S HN 0.363 nan 8.310 nan 0.000 0.514 107 Q N 1.236 121.002 119.800 -0.056 0.000 2.321 107 Q HA 0.648 4.990 4.340 0.003 0.000 0.270 107 Q C -2.070 173.875 176.000 -0.092 0.000 1.032 107 Q CA -0.641 55.111 55.803 -0.085 0.000 0.784 107 Q CB 0.758 29.444 28.738 -0.087 0.000 1.264 107 Q HN 0.461 nan 8.270 nan 0.000 0.448 108 L N 2.715 123.869 121.223 -0.114 0.000 2.350 108 L HA 0.595 4.936 4.340 0.003 0.000 0.260 108 L C -1.015 175.757 176.870 -0.163 0.000 1.015 108 L CA -0.326 54.498 54.840 -0.027 0.000 0.821 108 L CB 1.474 43.611 42.059 0.131 0.000 1.370 108 L HN 0.578 nan 8.230 nan 0.000 0.416 109 F N 0.452 120.431 119.950 0.048 0.000 2.425 109 F HA 0.599 5.128 4.527 0.003 0.000 0.331 109 F C 0.512 176.100 175.800 -0.354 0.000 1.085 109 F CA -0.411 57.452 58.000 -0.228 0.000 1.028 109 F CB 1.473 40.267 39.000 -0.344 0.000 1.177 109 F HN 0.311 nan 8.300 nan 0.000 0.487 110 R N 4.039 124.300 120.500 -0.397 0.000 2.335 110 R HA 0.378 4.720 4.340 0.003 0.000 0.302 110 R C -1.794 174.085 176.300 -0.701 0.000 1.147 110 R CA -0.408 55.349 56.100 -0.572 0.000 1.111 110 R CB 0.133 30.238 30.300 -0.326 0.000 1.122 110 R HN 0.497 nan 8.270 nan 0.000 0.557 111 F N 1.292 120.853 119.950 -0.650 0.000 2.396 111 F HA 0.231 4.760 4.527 0.003 0.000 0.343 111 F C 1.149 176.680 175.800 -0.449 0.000 1.104 111 F CA -0.260 57.389 58.000 -0.585 0.000 1.161 111 F CB 1.763 40.241 39.000 -0.870 0.000 1.146 111 F HN 0.296 nan 8.300 nan 0.000 0.522 112 S N 2.097 117.802 115.700 0.007 0.000 2.548 112 S HA 0.103 4.575 4.470 0.003 0.000 0.277 112 S C 1.107 175.825 174.600 0.198 0.000 1.315 112 S CA -0.731 57.505 58.200 0.060 0.000 1.050 112 S CB 0.354 63.591 63.200 0.062 0.000 0.918 112 S HN 0.618 nan 8.310 nan 0.000 0.497 113 N N 4.014 122.819 118.700 0.174 0.000 2.270 113 N HA 0.006 4.748 4.740 0.003 0.000 0.181 113 N C 1.279 176.886 175.510 0.162 0.000 1.016 113 N CA 1.059 54.220 53.050 0.185 0.000 0.870 113 N CB -0.097 38.424 38.487 0.056 0.000 0.979 113 N HN 0.625 nan 8.380 nan 0.000 0.431 114 K N 0.297 120.776 120.400 0.130 0.000 2.288 114 K HA 0.145 4.467 4.320 0.003 0.000 0.201 114 K C 1.410 178.074 176.600 0.106 0.000 1.048 114 K CA 0.798 57.147 56.287 0.102 0.000 0.956 114 K CB 0.142 32.697 32.500 0.090 0.000 0.746 114 K HN 0.104 nan 8.250 nan 0.000 0.461 115 A N -0.500 122.405 122.820 0.142 0.000 2.275 115 A HA 0.000 4.322 4.320 0.003 0.000 0.212 115 A C 1.428 179.122 177.584 0.184 0.000 1.201 115 A CA 0.275 52.393 52.037 0.135 0.000 0.843 115 A CB -0.079 18.999 19.000 0.131 0.000 0.873 115 A HN 0.351 nan 8.150 nan 0.000 0.492 116 Y N -0.970 119.384 120.300 0.091 0.000 2.609 116 Y HA 0.289 4.840 4.550 0.003 0.000 0.281 116 Y C 1.651 177.567 175.900 0.028 0.000 1.132 116 Y CA 0.551 58.696 58.100 0.074 0.000 1.264 116 Y CB 0.185 38.733 38.460 0.147 0.000 1.325 116 Y HN 0.128 nan 8.280 nan 0.000 0.514 117 L N 0.191 121.525 121.223 0.185 0.000 2.093 117 L HA -0.162 4.180 4.340 0.003 0.000 0.208 117 L C 2.319 179.193 176.870 0.006 0.000 1.085 117 L CA 1.352 56.251 54.840 0.099 0.000 0.755 117 L CB -0.343 41.778 42.059 0.103 0.000 0.904 117 L HN 0.130 nan 8.230 nan 0.000 0.435 118 R N -0.470 120.036 120.500 0.009 0.000 2.115 118 R HA -0.149 4.192 4.340 0.003 0.000 0.230 118 R C 2.223 178.494 176.300 -0.048 0.000 1.111 118 R CA 1.046 57.139 56.100 -0.011 0.000 0.976 118 R CB -0.222 30.082 30.300 0.007 0.000 0.870 118 R HN 0.505 nan 8.270 nan 0.000 0.445 119 Q N 0.449 120.197 119.800 -0.087 0.000 2.167 119 Q HA -0.074 4.268 4.340 0.003 0.000 0.202 119 Q C 2.044 177.949 176.000 -0.157 0.000 0.970 119 Q CA 1.012 56.739 55.803 -0.128 0.000 0.855 119 Q CB 0.033 28.665 28.738 -0.178 0.000 0.911 119 Q HN 0.383 nan 8.270 nan 0.000 0.438 120 L N -0.068 121.044 121.223 -0.186 0.000 2.240 120 L HA -0.009 4.333 4.340 0.003 0.000 0.211 120 L C 1.306 178.121 176.870 -0.092 0.000 1.106 120 L CA 0.262 55.005 54.840 -0.162 0.000 0.793 120 L CB -0.278 41.683 42.059 -0.164 0.000 0.927 120 L HN 0.190 nan 8.230 nan 0.000 0.446 121 Q N 1.306 121.067 119.800 -0.065 0.000 2.332 121 Q HA 0.060 4.402 4.340 0.003 0.000 0.263 121 Q C -0.871 175.103 176.000 -0.043 0.000 0.979 121 Q CA -0.117 55.661 55.803 -0.042 0.000 0.885 121 Q CB 0.519 29.243 28.738 -0.024 0.000 1.218 121 Q HN 0.112 nan 8.270 nan 0.000 0.405 122 D N 2.239 122.617 120.400 -0.037 0.000 10.912 122 D HA -0.202 4.440 4.640 0.003 0.000 0.354 122 D C -0.720 175.555 176.300 -0.041 0.000 3.124 122 D CA 1.052 55.032 54.000 -0.034 0.000 2.650 122 D CB -0.184 40.599 40.800 -0.027 0.000 1.178 122 D HN 0.916 nan 8.370 nan 0.000 0.937 123 N N -1.098 117.581 118.700 -0.036 0.000 2.746 123 N HA -0.191 4.550 4.740 0.003 0.000 0.250 123 N C 1.186 176.668 175.510 -0.046 0.000 1.055 123 N CA 1.435 54.462 53.050 -0.038 0.000 0.699 123 N CB -1.748 36.714 38.487 -0.040 0.000 0.919 123 N HN 0.675 nan 8.380 nan 0.000 0.548 124 T N -2.788 111.739 114.554 -0.044 0.000 2.760 124 T HA -0.164 4.188 4.350 0.003 0.000 0.269 124 T C -0.810 173.859 174.700 -0.052 0.000 1.047 124 T CA 1.450 63.520 62.100 -0.050 0.000 1.139 124 T CB -0.861 67.981 68.868 -0.043 0.000 0.855 124 T HN 0.155 nan 8.240 nan 0.000 0.471 125 P HA -0.118 nan 4.420 nan 0.000 0.219 125 P C 1.510 178.780 177.300 -0.050 0.000 1.149 125 P CA 1.030 64.105 63.100 -0.041 0.000 0.835 125 P CB -0.348 31.331 31.700 -0.035 0.000 0.778 126 L N -1.476 119.710 121.223 -0.062 0.000 2.023 126 L HA -0.089 4.252 4.340 0.003 0.000 0.205 126 L C 2.543 179.360 176.870 -0.089 0.000 1.073 126 L CA 1.531 56.325 54.840 -0.077 0.000 0.745 126 L CB -1.347 40.654 42.059 -0.096 0.000 0.900 126 L HN -0.083 nan 8.230 nan 0.000 0.435 127 A N 0.037 122.800 122.820 -0.095 0.000 2.024 127 A HA -0.221 4.100 4.320 0.003 0.000 0.220 127 A C 2.302 179.833 177.584 -0.090 0.000 1.164 127 A CA 1.601 53.575 52.037 -0.105 0.000 0.643 127 A CB -0.744 18.195 19.000 -0.101 0.000 0.806 127 A HN 0.460 nan 8.150 nan 0.000 0.451 128 L N -1.219 119.963 121.223 -0.070 0.000 2.109 128 L HA -0.052 4.290 4.340 0.003 0.000 0.207 128 L C 2.590 179.430 176.870 -0.051 0.000 1.086 128 L CA 1.397 56.203 54.840 -0.056 0.000 0.760 128 L CB -0.300 41.732 42.059 -0.045 0.000 0.910 128 L HN 0.358 nan 8.230 nan 0.000 0.437 129 A N -0.193 122.596 122.820 -0.051 0.000 1.970 129 A HA -0.039 4.283 4.320 0.003 0.000 0.216 129 A C 2.119 179.676 177.584 -0.045 0.000 1.170 129 A CA 0.867 52.879 52.037 -0.041 0.000 0.645 129 A CB -0.496 18.482 19.000 -0.037 0.000 0.816 129 A HN 0.478 nan 8.150 nan 0.000 0.447 130 L N -0.614 120.570 121.223 -0.065 0.000 2.056 130 L HA -0.121 4.220 4.340 0.003 0.000 0.207 130 L C 2.343 179.169 176.870 -0.075 0.000 1.078 130 L CA 0.951 55.749 54.840 -0.071 0.000 0.749 130 L CB -0.429 41.568 42.059 -0.104 0.000 0.901 130 L HN 0.348 nan 8.230 nan 0.000 0.433 131 L N -0.787 120.385 121.223 -0.086 0.000 2.291 131 L HA -0.106 4.236 4.340 0.003 0.000 0.214 131 L C 2.742 179.580 176.870 -0.053 0.000 1.120 131 L CA 0.608 55.397 54.840 -0.085 0.000 0.799 131 L CB -0.609 41.398 42.059 -0.086 0.000 0.925 131 L HN 0.224 nan 8.230 nan 0.000 0.446 132 A N 0.538 123.335 122.820 -0.038 0.000 1.841 132 A HA -0.173 4.149 4.320 0.003 0.000 0.214 132 A C 2.290 179.869 177.584 -0.009 0.000 1.195 132 A CA 1.401 53.427 52.037 -0.018 0.000 0.611 132 A CB -0.239 18.751 19.000 -0.016 0.000 0.835 132 A HN 0.265 nan 8.150 nan 0.000 0.443 133 K N -0.933 119.461 120.400 -0.010 0.000 2.296 133 K HA 0.071 4.392 4.320 0.003 0.000 0.200 133 K C 1.648 178.236 176.600 -0.021 0.000 1.048 133 K CA 0.634 56.921 56.287 0.001 0.000 0.966 133 K CB -0.134 32.377 32.500 0.018 0.000 0.754 133 K HN 0.341 nan 8.250 nan 0.000 0.466 134 L N 0.988 122.182 121.223 -0.049 0.000 2.217 134 L HA -0.095 4.246 4.340 0.003 0.000 0.211 134 L C 2.104 178.883 176.870 -0.152 0.000 1.107 134 L CA 1.446 56.217 54.840 -0.116 0.000 0.783 134 L CB -0.220 41.771 42.059 -0.114 0.000 0.919 134 L HN 0.103 nan 8.230 nan 0.000 0.442 135 S N -3.405 112.238 115.700 -0.095 0.000 2.387 135 S HA -0.142 4.330 4.470 0.003 0.000 0.221 135 S C 2.014 176.594 174.600 -0.033 0.000 1.041 135 S CA 1.049 59.184 58.200 -0.109 0.000 0.959 135 S CB -0.913 62.294 63.200 0.012 0.000 0.843 135 S HN 0.400 nan 8.310 nan 0.000 0.488 136 T N 1.235 115.836 114.554 0.079 0.000 2.929 136 T HA 0.014 4.366 4.350 0.003 0.000 0.271 136 T C 1.884 176.620 174.700 0.060 0.000 1.085 136 T CA 1.053 63.236 62.100 0.138 0.000 1.125 136 T CB -0.349 68.562 68.868 0.071 0.000 0.874 136 T HN 0.407 nan 8.240 nan 0.000 0.494 137 R N -0.189 120.295 120.500 -0.028 0.000 2.210 137 R HA 0.257 4.599 4.340 0.003 0.000 0.203 137 R C 2.364 178.598 176.300 -0.110 0.000 1.010 137 R CA 0.469 56.535 56.100 -0.057 0.000 1.008 137 R CB -0.208 30.041 30.300 -0.086 0.000 0.923 137 R HN 0.395 nan 8.270 nan 0.000 0.469 138 L N 0.398 121.500 121.223 -0.202 0.000 2.313 138 L HA -0.065 4.276 4.340 0.003 0.000 0.214 138 L C 1.572 178.286 176.870 -0.259 0.000 1.119 138 L CA 1.165 55.844 54.840 -0.268 0.000 0.809 138 L CB -0.055 41.784 42.059 -0.366 0.000 0.933 138 L HN 0.247 nan 8.230 nan 0.000 0.449 139 H N -0.191 118.858 119.070 -0.036 0.000 2.482 139 H HA -0.082 4.475 4.556 0.003 0.000 0.286 139 H C 2.007 177.326 175.328 -0.014 0.000 1.017 139 H CA 1.421 57.455 56.048 -0.022 0.000 1.322 139 H CB 0.122 29.872 29.762 -0.021 0.000 1.426 139 H HN 0.646 nan 8.280 nan 0.000 0.546 140 Q N 1.065 120.916 119.800 0.085 0.000 2.245 140 Q HA -0.020 4.322 4.340 0.003 0.000 0.201 140 Q C 1.900 177.917 176.000 0.029 0.000 0.955 140 Q CA 0.607 56.441 55.803 0.052 0.000 0.870 140 Q CB 0.019 28.781 28.738 0.040 0.000 0.945 140 Q HN 0.213 nan 8.270 nan 0.000 0.461 141 R N 0.534 121.038 120.500 0.006 0.000 2.090 141 R HA 0.075 4.416 4.340 0.003 0.000 0.228 141 R C 2.228 178.533 176.300 0.008 0.000 1.110 141 R CA 1.427 57.527 56.100 -0.000 0.000 0.973 141 R CB -0.121 30.163 30.300 -0.026 0.000 0.869 141 R HN 0.325 nan 8.270 nan 0.000 0.440 142 I N 0.798 121.374 120.570 0.010 0.000 2.315 142 I HA -0.224 3.948 4.170 0.003 0.000 0.248 142 I C 1.331 177.467 176.117 0.032 0.000 1.117 142 I CA 1.046 62.359 61.300 0.022 0.000 1.404 142 I CB -0.286 37.734 38.000 0.033 0.000 1.071 142 I HN 0.081 nan 8.210 nan 0.000 0.419 143 D N 1.042 121.466 120.400 0.040 0.000 2.144 143 D HA -0.159 4.482 4.640 0.003 0.000 0.199 143 D C 2.100 178.419 176.300 0.031 0.000 0.984 143 D CA 1.177 55.199 54.000 0.037 0.000 0.834 143 D CB -0.141 40.683 40.800 0.040 0.000 0.955 143 D HN 0.411 nan 8.370 nan 0.000 0.465 144 E N 0.130 120.348 120.200 0.030 0.000 2.106 144 E HA -0.073 4.278 4.350 0.003 0.000 0.192 144 E C 2.322 178.938 176.600 0.027 0.000 0.984 144 E CA 0.380 56.797 56.400 0.029 0.000 0.806 144 E CB 0.041 29.757 29.700 0.028 0.000 0.750 144 E HN 0.322 nan 8.360 nan 0.000 0.458 145 I N 1.282 121.867 120.570 0.024 0.000 2.286 145 I HA -0.242 3.929 4.170 0.003 0.000 0.248 145 I C 2.121 178.253 176.117 0.025 0.000 1.115 145 I CA 1.179 62.492 61.300 0.022 0.000 1.392 145 I CB -0.265 37.746 38.000 0.019 0.000 1.065 145 I HN 0.092 nan 8.210 nan 0.000 0.418 146 E N 0.325 120.541 120.200 0.026 0.000 2.153 146 E HA -0.201 4.150 4.350 0.003 0.000 0.194 146 E C 2.158 178.777 176.600 0.032 0.000 0.988 146 E CA 1.961 58.378 56.400 0.028 0.000 0.811 146 E CB -0.033 29.683 29.700 0.026 0.000 0.746 146 E HN 0.632 nan 8.360 nan 0.000 0.466 147 T N -1.086 113.488 114.554 0.034 0.000 2.939 147 T HA 0.024 4.375 4.350 0.003 0.000 0.254 147 T C 2.029 176.756 174.700 0.044 0.000 1.041 147 T CA 0.190 62.315 62.100 0.041 0.000 1.142 147 T CB -0.325 68.567 68.868 0.041 0.000 0.874 147 T HN 0.017 nan 8.240 nan 0.000 0.452 148 L N 2.208 123.451 121.223 0.034 0.000 2.027 148 L HA -0.052 4.290 4.340 0.003 0.000 0.206 148 L C 3.255 180.138 176.870 0.023 0.000 1.074 148 L CA 1.626 56.481 54.840 0.025 0.000 0.745 148 L CB -0.799 41.270 42.059 0.016 0.000 0.898 148 L HN 0.478 nan 8.230 nan 0.000 0.433 149 S N 0.025 115.740 115.700 0.026 0.000 2.419 149 S HA -0.187 4.284 4.470 0.003 0.000 0.233 149 S C 1.888 176.513 174.600 0.043 0.000 1.016 149 S CA 0.965 59.181 58.200 0.027 0.000 0.974 149 S CB -0.563 62.653 63.200 0.026 0.000 0.786 149 S HN 0.297 nan 8.310 nan 0.000 0.492 150 L N 1.652 122.905 121.223 0.050 0.000 2.156 150 L HA 0.225 4.566 4.340 0.003 0.000 0.208 150 L C 2.394 179.322 176.870 0.097 0.000 1.095 150 L CA 1.675 56.554 54.840 0.065 0.000 0.770 150 L CB -0.734 41.359 42.059 0.057 0.000 0.914 150 L HN 0.310 nan 8.230 nan 0.000 0.439 151 K N -0.700 119.759 120.400 0.099 0.000 2.057 151 K HA -0.165 4.157 4.320 0.003 0.000 0.206 151 K C 1.780 178.476 176.600 0.159 0.000 1.050 151 K CA 1.465 57.845 56.287 0.155 0.000 0.935 151 K CB -0.038 32.522 32.500 0.099 0.000 0.715 151 K HN 0.350 nan 8.250 nan 0.000 0.439 152 N N 0.654 119.375 118.700 0.036 0.000 2.309 152 N HA -0.111 4.630 4.740 0.003 0.000 0.182 152 N C 1.474 177.053 175.510 0.115 0.000 1.018 152 N CA 1.165 54.220 53.050 0.008 0.000 0.876 152 N CB -0.194 38.280 38.487 -0.021 0.000 0.972 152 N HN 0.295 nan 8.380 nan 0.000 0.434 153 A N 0.449 123.339 122.820 0.116 0.000 1.872 153 A HA -0.094 4.228 4.320 0.003 0.000 0.214 153 A C 2.304 179.978 177.584 0.150 0.000 1.187 153 A CA 1.987 54.099 52.037 0.125 0.000 0.614 153 A CB -1.115 17.945 19.000 0.100 0.000 0.826 153 A HN 0.454 nan 8.150 nan 0.000 0.442 154 T N -3.146 111.506 114.554 0.163 0.000 2.962 154 T HA -0.144 4.207 4.350 0.003 0.000 0.270 154 T C 1.680 176.487 174.700 0.178 0.000 1.088 154 T CA 1.483 63.675 62.100 0.153 0.000 1.127 154 T CB -0.636 68.340 68.868 0.181 0.000 0.883 154 T HN 0.613 nan 8.240 nan 0.000 0.493 155 H N 1.386 120.516 119.070 0.099 0.000 2.260 155 H HA 0.144 4.701 4.556 0.003 0.000 0.304 155 H C 2.796 178.184 175.328 0.101 0.000 1.059 155 H CA 1.352 57.455 56.048 0.092 0.000 1.305 155 H CB 0.018 29.823 29.762 0.072 0.000 1.388 155 H HN 0.294 nan 8.280 nan 0.000 0.496 156 R N 0.437 121.084 120.500 0.245 0.000 2.117 156 R HA -0.127 4.214 4.340 0.003 0.000 0.243 156 R C 2.449 178.873 176.300 0.208 0.000 1.143 156 R CA 1.258 57.475 56.100 0.195 0.000 0.968 156 R CB -0.367 30.025 30.300 0.154 0.000 0.863 156 R HN 0.111 nan 8.270 nan 0.000 0.444 157 V N 0.418 120.450 119.914 0.196 0.000 2.255 157 V HA -0.241 3.880 4.120 0.003 0.000 0.247 157 V C 2.334 178.537 176.094 0.183 0.000 1.051 157 V CA 1.879 64.305 62.300 0.210 0.000 1.018 157 V CB -0.392 31.491 31.823 0.100 0.000 0.641 157 V HN 0.139 nan 8.190 nan 0.000 0.445 158 V N -0.301 119.682 119.914 0.114 0.000 2.548 158 V HA -0.137 3.984 4.120 0.003 0.000 0.249 158 V C 2.639 178.789 176.094 0.093 0.000 1.055 158 V CA 1.456 63.805 62.300 0.080 0.000 1.065 158 V CB -0.796 31.050 31.823 0.038 0.000 0.681 158 V HN 0.431 nan 8.190 nan 0.000 0.462 159 R N -0.631 119.939 120.500 0.116 0.000 2.092 159 R HA -0.139 4.202 4.340 0.003 0.000 0.231 159 R C 2.191 178.576 176.300 0.141 0.000 1.119 159 R CA 1.524 57.692 56.100 0.113 0.000 0.970 159 R CB -0.819 29.560 30.300 0.131 0.000 0.864 159 R HN 0.621 nan 8.270 nan 0.000 0.440 160 Y N 1.198 121.543 120.300 0.075 0.000 2.439 160 Y HA -0.022 4.529 4.550 0.003 0.000 0.292 160 Y C 1.966 177.906 175.900 0.067 0.000 1.130 160 Y CA 0.931 59.076 58.100 0.074 0.000 1.254 160 Y CB -0.024 38.494 38.460 0.096 0.000 1.000 160 Y HN -0.077 nan 8.280 nan 0.000 0.554 161 L N -1.226 120.066 121.223 0.114 0.000 2.249 161 L HA -0.097 4.244 4.340 0.003 0.000 0.207 161 L C 2.056 178.918 176.870 -0.013 0.000 1.090 161 L CA 0.517 55.383 54.840 0.044 0.000 0.802 161 L CB -0.304 41.810 42.059 0.091 0.000 0.947 161 L HN 0.192 nan 8.230 nan 0.000 0.453 162 L N -0.791 120.434 121.223 0.003 0.000 2.156 162 L HA -0.155 4.186 4.340 0.003 0.000 0.208 162 L C 2.663 179.518 176.870 -0.025 0.000 1.095 162 L CA 1.263 56.102 54.840 -0.003 0.000 0.770 162 L CB -0.451 41.614 42.059 0.010 0.000 0.914 162 L HN 0.240 nan 8.230 nan 0.000 0.439 163 T N 0.180 114.700 114.554 -0.056 0.000 2.915 163 T HA -0.091 4.260 4.350 0.003 0.000 0.269 163 T C 1.493 176.139 174.700 -0.090 0.000 1.071 163 T CA 1.353 63.410 62.100 -0.072 0.000 1.132 163 T CB 0.019 68.828 68.868 -0.099 0.000 0.878 163 T HN 0.299 nan 8.240 nan 0.000 0.479 164 L N -0.773 120.372 121.223 -0.130 0.000 2.590 164 L HA 0.684 5.026 4.340 0.003 0.000 0.227 164 L C 2.102 178.949 176.870 -0.037 0.000 1.099 164 L CA 0.732 55.506 54.840 -0.109 0.000 0.872 164 L CB -0.818 41.130 42.059 -0.185 0.000 1.088 164 L HN 0.064 nan 8.230 nan 0.000 0.479 165 A N 0.519 123.327 122.820 -0.019 0.000 2.178 165 A HA 0.543 4.864 4.320 0.003 0.000 0.211 165 A C 1.920 179.529 177.584 0.040 0.000 1.157 165 A CA 0.505 52.551 52.037 0.016 0.000 0.780 165 A CB -0.567 18.439 19.000 0.010 0.000 0.828 165 A HN 0.430 nan 8.150 nan 0.000 0.476 166 A N 0.024 122.865 122.820 0.035 0.000 2.478 166 A HA 0.160 4.481 4.320 0.003 0.000 0.239 166 A C 0.351 177.977 177.584 0.070 0.000 1.480 166 A CA 0.080 52.138 52.037 0.034 0.000 1.308 166 A CB -0.914 18.095 19.000 0.016 0.000 0.899 166 A HN 0.511 nan 8.150 nan 0.000 0.600 167 H N 0.290 119.349 119.070 -0.018 0.000 2.716 167 H HA 0.448 5.006 4.556 0.003 0.000 0.260 167 H C -0.100 175.222 175.328 -0.010 0.000 1.280 167 H CA 0.413 56.452 56.048 -0.016 0.000 1.506 167 H CB 0.490 30.241 29.762 -0.019 0.000 1.514 167 H HN 0.884 nan 8.280 nan 0.000 0.502 168 A N 4.071 126.834 122.820 -0.095 0.000 2.605 168 A HA -0.131 4.191 4.320 0.003 0.000 0.271 168 A C -2.620 174.961 177.584 -0.005 0.000 1.365 168 A CA -0.505 51.503 52.037 -0.048 0.000 0.719 168 A CB -1.824 17.177 19.000 0.002 0.000 1.130 168 A HN 0.490 nan 8.150 nan 0.000 0.361 169 P HA 0.459 nan 4.420 nan 0.000 0.273 169 P C 1.581 178.882 177.300 0.002 0.000 1.258 169 P CA 1.262 64.360 63.100 -0.003 0.000 0.802 169 P CB 0.380 32.074 31.700 -0.010 0.000 1.040 170 G N -0.583 108.220 108.800 0.005 0.000 5.064 170 G HA2 -0.222 3.739 3.960 0.003 0.000 0.277 170 G HA3 -0.222 3.739 3.960 0.003 0.000 0.277 170 G C -0.074 174.834 174.900 0.012 0.000 1.580 170 G CA 0.303 45.407 45.100 0.007 0.000 1.109 170 G HN 0.670 nan 8.290 nan 0.000 0.695 171 E N 2.329 122.538 120.200 0.015 0.000 2.173 171 E HA 0.520 4.871 4.350 0.003 0.000 0.249 171 E C -0.551 176.064 176.600 0.025 0.000 0.923 171 E CA -0.607 55.804 56.400 0.019 0.000 0.754 171 E CB -0.098 29.613 29.700 0.017 0.000 1.177 171 E HN 0.329 nan 8.360 nan 0.000 0.430 172 N N 3.202 121.918 118.700 0.026 0.000 2.442 172 N HA 0.099 4.841 4.740 0.003 0.000 0.265 172 N C -0.464 175.065 175.510 0.031 0.000 1.138 172 N CA -0.054 53.014 53.050 0.031 0.000 0.956 172 N CB 1.048 39.552 38.487 0.028 0.000 1.067 172 N HN 0.477 nan 8.380 nan 0.000 0.474 173 C N 1.109 120.427 119.300 0.030 0.000 4.100 173 C HA 0.229 4.691 4.460 0.003 0.000 0.393 173 C C 0.789 175.790 174.990 0.019 0.000 1.619 173 C CA -0.350 58.683 59.018 0.025 0.000 1.976 173 C CB 0.216 27.968 27.740 0.021 0.000 2.992 173 C HN 0.565 nan 8.230 nan 0.000 0.694 174 R N 1.916 122.427 120.500 0.018 0.000 2.429 174 R HA 0.435 4.777 4.340 0.003 0.000 0.302 174 R C -1.108 175.182 176.300 -0.016 0.000 1.268 174 R CA 0.329 56.426 56.100 -0.005 0.000 1.090 174 R CB 0.366 30.657 30.300 -0.015 0.000 1.102 174 R HN 0.158 nan 8.270 nan 0.000 0.522 175 V N 3.975 123.885 119.914 -0.007 0.000 2.376 175 V HA 0.116 4.238 4.120 0.003 0.000 0.287 175 V C 0.531 176.624 176.094 -0.002 0.000 1.015 175 V CA -0.683 61.616 62.300 -0.002 0.000 0.834 175 V CB 1.420 33.259 31.823 0.027 0.000 1.001 175 V HN 0.616 nan 8.190 nan 0.000 0.428 176 E N 3.564 123.751 120.200 -0.020 0.000 4.032 176 E HA 0.364 4.716 4.350 0.003 0.000 0.574 176 E C 0.539 177.155 176.600 0.028 0.000 0.258 176 E CA -0.153 56.239 56.400 -0.013 0.000 3.629 176 E CB 0.240 29.917 29.700 -0.039 0.000 2.366 176 E HN 0.540 nan 8.360 nan 0.000 0.316 177 I N 0.938 121.532 120.570 0.041 0.000 7.021 177 I HA -0.171 4.001 4.170 0.003 0.000 0.126 177 I C -2.199 173.945 176.117 0.044 0.000 1.833 177 I CA -0.381 60.967 61.300 0.080 0.000 2.038 177 I CB -0.764 37.328 38.000 0.153 0.000 3.582 177 I HN 0.260 nan 8.210 nan 0.000 0.169 178 P HA 0.074 nan 4.420 nan 0.000 0.259 178 P C 0.311 177.617 177.300 0.010 0.000 1.307 178 P CA 0.543 63.649 63.100 0.009 0.000 0.768 178 P CB 0.099 31.796 31.700 -0.005 0.000 1.199 179 V N 0.045 119.969 119.914 0.018 0.000 2.973 179 V HA 0.590 4.711 4.120 0.003 0.000 0.314 179 V C 0.570 176.680 176.094 0.027 0.000 1.066 179 V CA -0.997 61.315 62.300 0.021 0.000 1.021 179 V CB 1.537 33.369 31.823 0.016 0.000 1.076 179 V HN -0.011 nan 8.190 nan 0.000 0.462 180 A N 2.364 125.197 122.820 0.023 0.000 2.511 180 A HA 0.555 4.877 4.320 0.003 0.000 0.340 180 A C 0.625 178.220 177.584 0.018 0.000 1.396 180 A CA -0.468 51.586 52.037 0.028 0.000 0.887 180 A CB -0.193 18.824 19.000 0.028 0.000 1.145 180 A HN 0.907 nan 8.150 nan 0.000 0.497 181 K N 0.058 120.481 120.400 0.038 0.000 4.822 181 K HA -0.345 3.977 4.320 0.003 0.000 0.252 181 K C 1.523 178.058 176.600 -0.109 0.000 0.687 181 K CA 2.247 58.573 56.287 0.064 0.000 0.808 181 K CB -0.806 31.792 32.500 0.163 0.000 0.777 181 K HN 0.652 nan 8.250 nan 0.000 0.840 182 Q N 0.574 120.362 119.800 -0.020 0.000 2.133 182 Q HA -0.165 4.176 4.340 0.003 0.000 0.208 182 Q C 2.335 178.244 176.000 -0.150 0.000 0.991 182 Q CA 2.031 57.795 55.803 -0.065 0.000 0.867 182 Q CB -0.290 28.443 28.738 -0.008 0.000 0.911 182 Q HN 0.484 nan 8.270 nan 0.000 0.417 183 L N -0.356 120.802 121.223 -0.107 0.000 2.079 183 L HA -0.161 4.180 4.340 0.003 0.000 0.210 183 L C 2.469 179.266 176.870 -0.121 0.000 1.081 183 L CA 0.814 55.592 54.840 -0.104 0.000 0.752 183 L CB -0.555 41.509 42.059 0.009 0.000 0.896 183 L HN 0.096 nan 8.230 nan 0.000 0.433 184 V N -0.185 119.644 119.914 -0.141 0.000 2.759 184 V HA -0.174 3.947 4.120 0.003 0.000 0.256 184 V C 2.494 178.372 176.094 -0.360 0.000 1.080 184 V CA 1.576 63.780 62.300 -0.161 0.000 1.101 184 V CB 0.017 31.661 31.823 -0.299 0.000 0.698 184 V HN 0.416 nan 8.190 nan 0.000 0.477 185 A N -0.086 122.434 122.820 -0.500 0.000 2.015 185 A HA 0.058 4.379 4.320 0.003 0.000 0.219 185 A C 2.261 179.708 177.584 -0.229 0.000 1.163 185 A CA 1.511 53.309 52.037 -0.398 0.000 0.646 185 A CB -0.982 17.838 19.000 -0.300 0.000 0.806 185 A HN 0.631 nan 8.150 nan 0.000 0.448 186 G N -1.615 107.020 108.800 -0.275 0.000 2.464 186 G HA2 -0.052 3.909 3.960 0.003 0.000 0.217 186 G HA3 -0.052 3.909 3.960 0.003 0.000 0.217 186 G C 1.274 175.993 174.900 -0.301 0.000 1.138 186 G CA 0.968 45.896 45.100 -0.287 0.000 0.793 186 G HN 0.734 nan 8.290 nan 0.000 0.539 187 H N -0.216 118.770 119.070 -0.141 0.000 2.415 187 H HA 0.234 4.791 4.556 0.003 0.000 0.297 187 H C 2.140 177.386 175.328 -0.137 0.000 1.048 187 H CA 0.318 56.290 56.048 -0.127 0.000 1.365 187 H CB 0.097 29.774 29.762 -0.141 0.000 1.421 187 H HN 0.184 nan 8.280 nan 0.000 0.533 188 L N 1.239 122.415 121.223 -0.078 0.000 2.675 188 L HA -0.051 4.291 4.340 0.003 0.000 0.238 188 L C 0.543 177.387 176.870 -0.043 0.000 1.155 188 L CA 0.455 55.233 54.840 -0.103 0.000 0.881 188 L CB -0.429 41.534 42.059 -0.161 0.000 1.008 188 L HN 0.377 nan 8.230 nan 0.000 0.443 189 S N -0.211 115.464 115.700 -0.040 0.000 3.706 189 S HA -0.178 4.293 4.470 0.003 0.000 0.363 189 S C -0.137 174.457 174.600 -0.011 0.000 0.999 189 S CA 0.911 59.097 58.200 -0.023 0.000 1.143 189 S CB -2.800 60.397 63.200 -0.005 0.000 0.902 189 S HN 0.458 nan 8.310 nan 0.000 0.476 190 I N -4.217 116.343 120.570 -0.016 0.000 3.174 190 I HA 0.744 4.915 4.170 0.003 0.000 0.313 190 I C -0.212 175.911 176.117 0.010 0.000 1.155 190 I CA -1.693 59.615 61.300 0.014 0.000 0.977 190 I CB 0.872 38.903 38.000 0.050 0.000 1.248 190 I HN 0.074 nan 8.210 nan 0.000 0.453 191 Q N 2.551 122.370 119.800 0.032 0.000 2.286 191 Q HA 0.149 4.491 4.340 0.003 0.000 0.290 191 Q C -1.827 174.200 176.000 0.045 0.000 1.049 191 Q CA -1.112 54.709 55.803 0.030 0.000 0.923 191 Q CB 0.657 29.418 28.738 0.038 0.000 1.183 191 Q HN 0.484 nan 8.270 nan 0.000 0.383 192 P HA -0.138 nan 4.420 nan 0.000 0.217 192 P C 0.954 178.298 177.300 0.073 0.000 1.150 192 P CA 1.085 64.198 63.100 0.022 0.000 0.832 192 P CB 0.324 32.017 31.700 -0.011 0.000 0.787 193 E N -0.588 119.646 120.200 0.056 0.000 2.216 193 E HA -0.109 4.242 4.350 0.003 0.000 0.192 193 E C 1.644 178.289 176.600 0.074 0.000 0.988 193 E CA 1.464 57.896 56.400 0.054 0.000 0.834 193 E CB -0.198 29.516 29.700 0.025 0.000 0.772 193 E HN 0.265 nan 8.360 nan 0.000 0.479 194 T N -1.268 113.339 114.554 0.089 0.000 2.867 194 T HA -0.152 4.199 4.350 0.003 0.000 0.268 194 T C 1.664 176.437 174.700 0.122 0.000 1.057 194 T CA 0.646 62.798 62.100 0.088 0.000 1.136 194 T CB -0.511 68.408 68.868 0.085 0.000 0.874 194 T HN 0.182 nan 8.240 nan 0.000 0.466 195 F N 3.142 123.112 119.950 0.033 0.000 2.293 195 F HA 0.003 4.531 4.527 0.003 0.000 0.300 195 F C 2.321 178.177 175.800 0.093 0.000 1.086 195 F CA 1.233 59.263 58.000 0.049 0.000 1.375 195 F CB -0.110 38.910 39.000 0.033 0.000 1.045 195 F HN 0.320 nan 8.300 nan 0.000 0.516 196 S N -0.900 114.937 115.700 0.229 0.000 2.631 196 S HA 0.142 4.613 4.470 0.003 0.000 0.217 196 S C 1.573 176.234 174.600 0.101 0.000 0.958 196 S CA -0.198 58.136 58.200 0.225 0.000 0.920 196 S CB -0.208 63.068 63.200 0.127 0.000 0.776 196 S HN 0.450 nan 8.310 nan 0.000 0.517 197 R N -0.197 120.331 120.500 0.046 0.000 2.287 197 R HA 0.463 4.805 4.340 0.003 0.000 0.197 197 R C 1.557 177.851 176.300 -0.011 0.000 0.900 197 R CA 0.293 56.393 56.100 -0.001 0.000 1.052 197 R CB 0.010 30.302 30.300 -0.013 0.000 1.117 197 R HN 0.396 nan 8.270 nan 0.000 0.568 198 I N 0.367 120.900 120.570 -0.061 0.000 2.429 198 I HA -0.117 4.054 4.170 0.003 0.000 0.247 198 I C 2.055 178.072 176.117 -0.167 0.000 1.099 198 I CA 0.750 61.979 61.300 -0.118 0.000 1.422 198 I CB -0.043 37.874 38.000 -0.139 0.000 1.112 198 I HN 0.061 nan 8.210 nan 0.000 0.430 199 M N 0.187 119.630 119.600 -0.263 0.000 2.159 199 M HA -0.184 4.298 4.480 0.003 0.000 0.263 199 M C 2.264 178.434 176.300 -0.217 0.000 1.063 199 M CA 1.966 57.085 55.300 -0.301 0.000 1.110 199 M CB -1.479 30.848 32.600 -0.456 0.000 1.374 199 M HN 0.266 nan 8.290 nan 0.000 0.411 200 H N -0.917 118.072 119.070 -0.136 0.000 2.462 200 H HA -0.004 4.554 4.556 0.003 0.000 0.292 200 H C 2.207 177.478 175.328 -0.096 0.000 1.049 200 H CA 1.338 57.333 56.048 -0.089 0.000 1.334 200 H CB -0.131 29.595 29.762 -0.059 0.000 1.404 200 H HN 0.295 nan 8.280 nan 0.000 0.544 201 R N 0.638 121.137 120.500 -0.002 0.000 2.090 201 R HA -0.052 4.290 4.340 0.003 0.000 0.228 201 R C 1.587 177.824 176.300 -0.105 0.000 1.110 201 R CA 0.879 56.943 56.100 -0.060 0.000 0.973 201 R CB -0.123 30.123 30.300 -0.089 0.000 0.869 201 R HN 0.307 nan 8.270 nan 0.000 0.440 202 L N -0.435 120.710 121.223 -0.130 0.000 2.217 202 L HA 0.007 4.349 4.340 0.003 0.000 0.211 202 L C 2.423 179.200 176.870 -0.154 0.000 1.107 202 L CA 1.090 55.842 54.840 -0.147 0.000 0.783 202 L CB -0.403 41.567 42.059 -0.148 0.000 0.919 202 L HN 0.408 nan 8.230 nan 0.000 0.442 203 G N -0.596 108.114 108.800 -0.150 0.000 2.430 203 G HA2 -0.182 3.779 3.960 0.003 0.000 0.216 203 G HA3 -0.182 3.779 3.960 0.003 0.000 0.216 203 G C 1.074 175.899 174.900 -0.124 0.000 1.146 203 G CA 0.389 45.389 45.100 -0.167 0.000 0.793 203 G HN 0.267 nan 8.290 nan 0.000 0.537 204 D N 0.750 121.101 120.400 -0.081 0.000 2.149 204 D HA -0.024 4.617 4.640 0.003 0.000 0.201 204 D C 2.336 178.596 176.300 -0.067 0.000 0.972 204 D CA 0.685 54.652 54.000 -0.055 0.000 0.835 204 D CB -0.098 40.681 40.800 -0.035 0.000 0.966 204 D HN 0.423 nan 8.370 nan 0.000 0.476 205 E N -0.199 119.948 120.200 -0.089 0.000 2.216 205 E HA 0.119 4.470 4.350 0.003 0.000 0.192 205 E C 0.799 177.346 176.600 -0.087 0.000 0.988 205 E CA 0.645 56.995 56.400 -0.084 0.000 0.834 205 E CB 0.216 29.857 29.700 -0.099 0.000 0.772 205 E HN 0.248 nan 8.360 nan 0.000 0.479 206 G N 0.869 109.590 108.800 -0.130 0.000 2.526 206 G HA2 -0.195 3.766 3.960 0.003 0.000 0.225 206 G HA3 -0.195 3.766 3.960 0.003 0.000 0.225 206 G C 0.325 175.128 174.900 -0.161 0.000 1.120 206 G CA 0.058 45.060 45.100 -0.162 0.000 0.904 206 G HN 0.222 nan 8.290 nan 0.000 0.498 207 I N -1.121 119.336 120.570 -0.190 0.000 3.739 207 I HA 0.387 4.559 4.170 0.003 0.000 0.272 207 I C 0.940 176.968 176.117 -0.148 0.000 1.167 207 I CA 0.246 61.468 61.300 -0.131 0.000 1.386 207 I CB 0.403 38.347 38.000 -0.093 0.000 1.490 207 I HN 0.149 nan 8.210 nan 0.000 0.452 208 I N 0.737 121.194 120.570 -0.189 0.000 2.418 208 I HA 0.279 4.451 4.170 0.003 0.000 0.287 208 I C -0.852 175.142 176.117 -0.205 0.000 1.008 208 I CA -0.499 60.716 61.300 -0.141 0.000 1.104 208 I CB 1.593 39.539 38.000 -0.090 0.000 1.264 208 I HN 0.085 nan 8.210 nan 0.000 0.438 209 H N 5.735 124.784 119.070 -0.036 0.000 2.487 209 H HA 0.574 5.132 4.556 0.003 0.000 0.333 209 H C -0.774 174.529 175.328 -0.042 0.000 1.114 209 H CA -0.275 55.750 56.048 -0.038 0.000 1.310 209 H CB 1.461 31.209 29.762 -0.024 0.000 1.462 209 H HN 0.369 nan 8.280 nan 0.000 0.516 210 L N 2.099 123.372 121.223 0.082 0.000 2.333 210 L HA 0.243 4.584 4.340 0.003 0.000 0.280 210 L C -0.312 176.577 176.870 0.033 0.000 1.004 210 L CA -0.228 54.624 54.840 0.020 0.000 0.820 210 L CB 1.524 43.543 42.059 -0.067 0.000 1.247 210 L HN 0.708 nan 8.230 nan 0.000 0.416 211 D N 2.545 122.962 120.400 0.029 0.000 2.952 211 D HA 0.332 4.974 4.640 0.003 0.000 0.373 211 D C 0.256 176.570 176.300 0.023 0.000 1.360 211 D CA 0.093 54.106 54.000 0.022 0.000 0.788 211 D CB 0.658 41.465 40.800 0.013 0.000 1.192 211 D HN 0.688 nan 8.370 nan 0.000 0.462 212 G N 2.640 111.457 108.800 0.029 0.000 2.694 212 G HA2 -0.274 3.687 3.960 0.003 0.000 0.247 212 G HA3 -0.274 3.687 3.960 0.003 0.000 0.247 212 G C 0.713 175.637 174.900 0.039 0.000 0.989 212 G CA 0.641 45.762 45.100 0.035 0.000 1.252 212 G HN 0.578 nan 8.290 nan 0.000 0.483 213 R N -0.199 120.333 120.500 0.053 0.000 3.702 213 R HA -0.269 4.072 4.340 0.003 0.000 0.318 213 R C 0.748 177.081 176.300 0.054 0.000 0.704 213 R CA 2.422 58.558 56.100 0.060 0.000 1.693 213 R CB -1.526 28.802 30.300 0.047 0.000 1.795 213 R HN 0.855 nan 8.270 nan 0.000 0.489 214 E N 1.639 121.863 120.200 0.040 0.000 2.161 214 E HA 0.151 4.502 4.350 0.003 0.000 0.263 214 E C -0.596 176.028 176.600 0.040 0.000 1.185 214 E CA 0.058 56.478 56.400 0.033 0.000 0.938 214 E CB 0.212 29.925 29.700 0.022 0.000 1.023 214 E HN 0.281 nan 8.360 nan 0.000 0.433 215 I N 4.001 124.598 120.570 0.045 0.000 2.336 215 I HA 0.121 4.293 4.170 0.003 0.000 0.292 215 I C -0.106 176.038 176.117 0.045 0.000 0.991 215 I CA -0.414 60.916 61.300 0.049 0.000 1.227 215 I CB 1.564 39.599 38.000 0.059 0.000 1.366 215 I HN 0.391 nan 8.210 nan 0.000 0.466 216 S N 6.941 122.676 115.700 0.058 0.000 2.519 216 S HA 0.671 5.143 4.470 0.003 0.000 0.309 216 S C -0.673 173.969 174.600 0.070 0.000 1.100 216 S CA -0.799 57.437 58.200 0.061 0.000 1.059 216 S CB 1.347 64.585 63.200 0.063 0.000 1.008 216 S HN 0.431 nan 8.310 nan 0.000 0.478 217 I N 4.045 124.645 120.570 0.050 0.000 2.315 217 I HA 0.219 4.391 4.170 0.003 0.000 0.291 217 I C 0.890 177.036 176.117 0.047 0.000 1.006 217 I CA -0.753 60.569 61.300 0.038 0.000 1.265 217 I CB 1.194 39.209 38.000 0.025 0.000 1.387 217 I HN 0.671 nan 8.210 nan 0.000 0.475 218 L N 4.147 125.399 121.223 0.049 0.000 2.049 218 L HA 0.064 4.405 4.340 0.003 0.000 0.203 218 L C 0.079 176.967 176.870 0.029 0.000 1.074 218 L CA 1.195 56.067 54.840 0.054 0.000 0.749 218 L CB -0.080 42.014 42.059 0.059 0.000 0.907 218 L HN 0.604 nan 8.230 nan 0.000 0.439 219 D N -1.456 118.954 120.400 0.016 0.000 2.787 219 D HA 0.194 4.835 4.640 0.003 0.000 0.246 219 D C 0.120 176.427 176.300 0.011 0.000 1.150 219 D CA -0.342 53.666 54.000 0.013 0.000 0.864 219 D CB 2.462 43.268 40.800 0.010 0.000 1.481 219 D HN -0.098 nan 8.370 nan 0.000 0.509 220 R N 1.261 121.768 120.500 0.012 0.000 2.246 220 R HA 0.025 4.367 4.340 0.003 0.000 0.199 220 R C 0.987 177.294 176.300 0.011 0.000 0.984 220 R CA 0.646 56.753 56.100 0.011 0.000 1.015 220 R CB 0.444 30.750 30.300 0.010 0.000 0.930 220 R HN 0.423 nan 8.270 nan 0.000 0.475 221 E N -0.100 120.106 120.200 0.010 0.000 2.274 221 E HA -0.091 4.260 4.350 0.003 0.000 0.194 221 E C 1.313 177.922 176.600 0.016 0.000 0.996 221 E CA 0.625 57.032 56.400 0.011 0.000 0.840 221 E CB 0.242 29.947 29.700 0.009 0.000 0.772 221 E HN 0.216 nan 8.360 nan 0.000 0.491 222 R N 0.096 120.607 120.500 0.018 0.000 2.317 222 R HA 0.169 4.510 4.340 0.003 0.000 0.208 222 R C 1.511 177.836 176.300 0.042 0.000 0.914 222 R CA 0.126 56.243 56.100 0.028 0.000 1.060 222 R CB 0.402 30.712 30.300 0.017 0.000 1.015 222 R HN 0.168 nan 8.270 nan 0.000 0.498 223 L N -0.422 120.821 121.223 0.033 0.000 2.609 223 L HA 0.133 4.474 4.340 0.003 0.000 0.230 223 L C 1.586 178.479 176.870 0.039 0.000 1.087 223 L CA 0.282 55.147 54.840 0.041 0.000 0.874 223 L CB 0.219 42.291 42.059 0.021 0.000 1.114 223 L HN 0.100 nan 8.230 nan 0.000 0.488 224 E N 0.222 120.434 120.200 0.021 0.000 2.268 224 E HA -0.201 4.151 4.350 0.003 0.000 0.195 224 E C 2.249 178.838 176.600 -0.018 0.000 0.995 224 E CA 1.452 57.852 56.400 -0.000 0.000 0.836 224 E CB -0.011 29.687 29.700 -0.003 0.000 0.763 224 E HN 0.703 nan 8.360 nan 0.000 0.491 225 C N 0.051 119.355 119.300 0.007 0.000 2.473 225 C HA -0.039 4.423 4.460 0.003 0.000 0.279 225 C C 1.303 176.200 174.990 -0.155 0.000 1.250 225 C CA -0.218 58.773 59.018 -0.045 0.000 1.713 225 C CB -1.151 26.617 27.740 0.048 0.000 2.066 225 C HN 0.008 nan 8.230 nan 0.000 0.474 226 F N 3.268 123.181 119.950 -0.062 0.000 2.334 226 F HA 0.475 5.004 4.527 0.003 0.000 0.365 226 F C 0.482 176.202 175.800 -0.134 0.000 1.124 226 F CA -0.102 57.843 58.000 -0.092 0.000 1.166 226 F CB 0.157 39.120 39.000 -0.062 0.000 1.355 226 F HN 0.568 nan 8.300 nan 0.000 0.532 227 E N 0.000 120.111 120.200 -0.149 0.000 2.725 227 E HA 0.000 4.352 4.350 0.003 0.000 0.291 227 E CA 0.000 56.286 56.400 -0.190 0.000 0.976 227 E CB 0.000 29.647 29.700 -0.088 0.000 0.812 227 E HN 0.000 nan 8.360 nan 0.000 0.440