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 1do4_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDIWI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GNFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.069 176.094 -0.042 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.830 31.823 0.011 0.000 1.184 2 L N 3.565 124.740 121.223 -0.081 0.000 2.395 2 L HA 0.678 5.018 4.340 -0.000 0.000 0.269 2 L C 0.997 177.796 176.870 -0.117 0.000 1.133 2 L CA 0.653 55.313 54.840 -0.299 0.000 0.812 2 L CB 1.690 43.146 42.059 -1.004 0.000 1.125 2 L HN 0.944 nan 8.230 nan 0.000 0.452 3 S N 0.381 116.004 115.700 -0.128 0.000 2.632 3 S HA 0.190 4.660 4.470 -0.000 0.000 0.267 3 S C 0.937 175.594 174.600 0.094 0.000 1.276 3 S CA -0.323 57.880 58.200 0.006 0.000 0.998 3 S CB 1.039 64.229 63.200 -0.018 0.000 0.953 3 S HN 0.631 nan 8.310 nan 0.000 0.547 4 E N 1.688 121.989 120.200 0.169 0.000 2.110 4 E HA -0.031 4.319 4.350 -0.000 0.000 0.193 4 E C 1.994 178.690 176.600 0.160 0.000 0.988 4 E CA 1.912 58.448 56.400 0.227 0.000 0.804 4 E CB -1.164 28.620 29.700 0.140 0.000 0.745 4 E HN 0.852 nan 8.360 nan 0.000 0.458 5 G N 0.263 109.108 108.800 0.076 0.000 2.440 5 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 5 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 5 G C 1.434 176.350 174.900 0.027 0.000 1.154 5 G CA 0.905 46.032 45.100 0.045 0.000 0.767 5 G HN 0.384 nan 8.290 nan 0.000 0.552 6 E N -0.411 119.764 120.200 -0.042 0.000 2.072 6 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 6 E C 2.219 178.759 176.600 -0.101 0.000 0.985 6 E CA 0.765 57.084 56.400 -0.135 0.000 0.801 6 E CB -0.225 29.306 29.700 -0.281 0.000 0.750 6 E HN 0.711 nan 8.360 nan 0.000 0.452 7 W N 1.310 122.621 121.300 0.018 0.000 2.342 7 W HA -0.183 4.477 4.660 0.000 0.000 0.297 7 W C 2.544 179.085 176.519 0.037 0.000 1.213 7 W CA 0.275 57.633 57.345 0.021 0.000 1.251 7 W CB 0.073 29.540 29.460 0.012 0.000 1.136 7 W HN 0.068 nan 8.180 nan 0.000 0.526 8 Q N 0.169 120.121 119.800 0.254 0.000 2.167 8 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 8 Q C 2.202 178.312 176.000 0.182 0.000 0.970 8 Q CA 1.226 57.136 55.803 0.177 0.000 0.855 8 Q CB -0.864 27.939 28.738 0.108 0.000 0.911 8 Q HN 0.459 nan 8.270 nan 0.000 0.438 9 L N -0.405 120.906 121.223 0.147 0.000 2.093 9 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 9 L C 2.357 179.342 176.870 0.192 0.000 1.085 9 L CA 0.598 55.527 54.840 0.149 0.000 0.755 9 L CB -0.406 41.690 42.059 0.061 0.000 0.904 9 L HN 0.018 nan 8.230 nan 0.000 0.435 10 V N 0.150 120.177 119.914 0.188 0.000 2.307 10 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 10 V C 2.313 178.577 176.094 0.283 0.000 1.045 10 V CA 1.574 64.014 62.300 0.234 0.000 1.024 10 V CB -0.310 31.650 31.823 0.227 0.000 0.651 10 V HN 0.346 nan 8.190 nan 0.000 0.449 11 L N -0.706 120.681 121.223 0.274 0.000 2.201 11 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 11 L C 2.573 179.612 176.870 0.283 0.000 1.105 11 L CA 1.262 56.257 54.840 0.259 0.000 0.775 11 L CB -0.765 41.407 42.059 0.189 0.000 0.913 11 L HN 0.422 nan 8.230 nan 0.000 0.440 12 H N -0.379 118.770 119.070 0.133 0.000 2.395 12 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 12 H C 2.060 177.418 175.328 0.051 0.000 1.070 12 H CA 1.525 57.622 56.048 0.082 0.000 1.356 12 H CB 0.024 29.828 29.762 0.069 0.000 1.401 12 H HN 0.060 nan 8.280 nan 0.000 0.524 13 V N 0.009 119.959 119.914 0.061 0.000 2.591 13 V HA -0.114 4.006 4.120 -0.000 0.000 0.249 13 V C 2.160 178.173 176.094 -0.134 0.000 1.053 13 V CA 1.239 63.483 62.300 -0.094 0.000 1.068 13 V CB -0.500 31.388 31.823 0.109 0.000 0.689 13 V HN 0.609 nan 8.190 nan 0.000 0.462 14 W N 0.404 121.639 121.300 -0.109 0.000 2.425 14 W HA -0.146 4.514 4.660 -0.000 0.000 0.277 14 W C 2.252 178.675 176.519 -0.161 0.000 1.231 14 W CA 1.381 58.643 57.345 -0.137 0.000 1.248 14 W CB -0.164 29.262 29.460 -0.058 0.000 1.117 14 W HN 0.421 nan 8.180 nan 0.000 0.568 15 A N 0.700 123.517 122.820 -0.003 0.000 1.972 15 A HA -0.218 4.101 4.320 -0.000 0.000 0.219 15 A C 1.963 179.422 177.584 -0.208 0.000 1.169 15 A CA 1.546 53.555 52.037 -0.045 0.000 0.635 15 A CB -0.503 18.545 19.000 0.079 0.000 0.810 15 A HN 0.057 nan 8.150 nan 0.000 0.446 16 K N -0.299 119.887 120.400 -0.357 0.000 2.116 16 K HA 0.026 4.346 4.320 -0.000 0.000 0.203 16 K C 1.945 178.209 176.600 -0.559 0.000 1.052 16 K CA 1.138 57.153 56.287 -0.453 0.000 0.952 16 K CB -1.094 30.921 32.500 -0.810 0.000 0.729 16 K HN 0.337 nan 8.250 nan 0.000 0.446 17 V N 2.234 121.621 119.914 -0.879 0.000 2.332 17 V HA -0.218 3.901 4.120 -0.000 0.000 0.248 17 V C 1.897 177.440 176.094 -0.918 0.000 1.055 17 V CA 1.741 63.213 62.300 -1.381 0.000 1.038 17 V CB -0.527 30.303 31.823 -1.656 0.000 0.651 17 V HN 0.390 nan 8.190 nan 0.000 0.450 18 E N 0.090 119.914 120.200 -0.628 0.000 2.472 18 E HA -0.078 4.272 4.350 -0.000 0.000 0.200 18 E C 2.132 178.619 176.600 -0.188 0.000 1.046 18 E CA 0.763 56.963 56.400 -0.332 0.000 0.871 18 E CB -0.198 29.387 29.700 -0.191 0.000 0.806 18 E HN 0.643 nan 8.360 nan 0.000 0.533 19 A N 1.426 124.140 122.820 -0.178 0.000 2.014 19 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 19 A C 0.992 178.561 177.584 -0.026 0.000 1.163 19 A CA 1.092 53.090 52.037 -0.066 0.000 0.652 19 A CB 0.331 19.317 19.000 -0.023 0.000 0.808 19 A HN 0.144 nan 8.150 nan 0.000 0.449 20 D N -1.879 118.509 120.400 -0.020 0.000 2.826 20 D HA 0.133 4.773 4.640 -0.000 0.000 0.239 20 D C 0.361 176.707 176.300 0.078 0.000 1.329 20 D CA 0.030 54.059 54.000 0.048 0.000 0.854 20 D CB 0.214 41.070 40.800 0.093 0.000 1.494 20 D HN -0.100 nan 8.370 nan 0.000 0.540 21 V N 2.513 122.391 119.914 -0.060 0.000 2.407 21 V HA -0.137 3.983 4.120 -0.000 0.000 0.248 21 V C 2.154 178.233 176.094 -0.025 0.000 1.055 21 V CA 2.724 64.958 62.300 -0.109 0.000 1.049 21 V CB -0.341 31.411 31.823 -0.118 0.000 0.662 21 V HN 0.562 nan 8.190 nan 0.000 0.455 22 A N 0.049 122.870 122.820 0.002 0.000 1.883 22 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 22 A C 2.393 179.978 177.584 0.002 0.000 1.186 22 A CA 2.075 54.118 52.037 0.011 0.000 0.624 22 A CB -1.503 17.510 19.000 0.021 0.000 0.822 22 A HN 0.649 nan 8.150 nan 0.000 0.444 23 G N -1.433 107.368 108.800 0.002 0.000 2.418 23 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 23 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 23 G C 1.373 176.198 174.900 -0.125 0.000 1.158 23 G CA 1.315 46.377 45.100 -0.062 0.000 0.771 23 G HN 0.690 nan 8.290 nan 0.000 0.545 24 H N 0.193 119.175 119.070 -0.147 0.000 2.353 24 H HA 0.035 4.591 4.556 -0.000 0.000 0.300 24 H C 2.818 178.010 175.328 -0.227 0.000 1.090 24 H CA 1.302 57.236 56.048 -0.192 0.000 1.327 24 H CB -0.389 29.221 29.762 -0.253 0.000 1.383 24 H HN 0.348 nan 8.280 nan 0.000 0.508 25 G N 0.156 108.887 108.800 -0.116 0.000 2.418 25 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 25 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 25 G C 1.457 176.181 174.900 -0.292 0.000 1.158 25 G CA 0.718 45.639 45.100 -0.297 0.000 0.771 25 G HN 0.412 nan 8.290 nan 0.000 0.545 26 Q N 0.078 119.833 119.800 -0.075 0.000 2.050 26 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 26 Q C 2.261 178.248 176.000 -0.022 0.000 0.980 26 Q CA 1.421 57.246 55.803 0.036 0.000 0.840 26 Q CB -0.131 28.619 28.738 0.021 0.000 0.898 26 Q HN 0.323 nan 8.270 nan 0.000 0.424 27 D N 0.604 120.947 120.400 -0.094 0.000 2.117 27 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 27 D C 1.807 178.042 176.300 -0.108 0.000 0.987 27 D CA 0.969 54.910 54.000 -0.099 0.000 0.829 27 D CB -0.150 40.566 40.800 -0.141 0.000 0.961 27 D HN 0.237 nan 8.370 nan 0.000 0.460 28 I N -0.577 119.884 120.570 -0.181 0.000 2.226 28 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 28 I C 2.227 178.196 176.117 -0.247 0.000 1.100 28 I CA 0.954 62.114 61.300 -0.234 0.000 1.374 28 I CB -0.260 37.536 38.000 -0.341 0.000 1.057 28 I HN 0.113 nan 8.210 nan 0.000 0.413 29 W N 0.949 122.057 121.300 -0.320 0.000 2.355 29 W HA -0.177 4.482 4.660 -0.001 0.000 0.309 29 W C 2.506 178.668 176.519 -0.595 0.000 1.206 29 W CA 0.378 57.339 57.345 -0.640 0.000 1.284 29 W CB -0.263 28.908 29.460 -0.482 0.000 1.145 29 W HN 0.021 nan 8.180 nan 0.000 0.502 30 I N 0.069 120.636 120.570 -0.006 0.000 2.208 30 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 30 I C 2.594 178.687 176.117 -0.039 0.000 1.097 30 I CA 1.281 62.588 61.300 0.011 0.000 1.363 30 I CB -0.525 37.481 38.000 0.010 0.000 1.051 30 I HN -0.088 nan 8.210 nan 0.000 0.413 31 R N 1.216 121.667 120.500 -0.082 0.000 2.073 31 R HA -0.189 4.150 4.340 -0.000 0.000 0.234 31 R C 2.112 178.347 176.300 -0.108 0.000 1.134 31 R CA 1.662 57.694 56.100 -0.114 0.000 0.952 31 R CB -0.840 29.393 30.300 -0.110 0.000 0.850 31 R HN 0.268 nan 8.270 nan 0.000 0.433 32 L N -0.402 120.753 121.223 -0.113 0.000 1.994 32 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 32 L C 1.835 178.742 176.870 0.062 0.000 1.071 32 L CA 1.809 56.627 54.840 -0.038 0.000 0.745 32 L CB -0.750 41.247 42.059 -0.104 0.000 0.892 32 L HN 0.138 nan 8.230 nan 0.000 0.431 33 F N 0.012 120.008 119.950 0.076 0.000 2.269 33 F HA -0.113 4.413 4.527 -0.001 0.000 0.301 33 F C 2.313 178.085 175.800 -0.047 0.000 1.082 33 F CA 0.791 58.800 58.000 0.015 0.000 1.360 33 F CB -0.991 37.999 39.000 -0.017 0.000 1.041 33 F HN 0.125 nan 8.300 nan 0.000 0.512 34 K N -0.375 120.077 120.400 0.086 0.000 2.098 34 K HA 0.080 4.400 4.320 -0.000 0.000 0.203 34 K C 2.223 178.741 176.600 -0.137 0.000 1.051 34 K CA 0.816 57.090 56.287 -0.023 0.000 0.957 34 K CB -0.701 31.772 32.500 -0.045 0.000 0.738 34 K HN 0.103 nan 8.250 nan 0.000 0.447 35 S N 0.239 115.798 115.700 -0.236 0.000 2.406 35 S HA -0.045 4.424 4.470 -0.000 0.000 0.228 35 S C 0.397 174.468 174.600 -0.883 0.000 1.020 35 S CA 0.743 58.621 58.200 -0.536 0.000 0.965 35 S CB -0.034 62.806 63.200 -0.600 0.000 0.798 35 S HN 0.312 nan 8.310 nan 0.000 0.488 36 H N -0.583 118.365 119.070 -0.203 0.000 2.538 36 H HA 0.250 4.806 4.556 -0.000 0.000 0.239 36 H C -2.443 172.838 175.328 -0.079 0.000 1.401 36 H CA -1.600 54.278 56.048 -0.284 0.000 1.499 36 H CB 0.835 30.204 29.762 -0.655 0.000 1.624 36 H HN 0.118 nan 8.280 nan 0.000 0.524 37 P HA -0.230 nan 4.420 nan 0.000 0.217 37 P C 1.813 179.149 177.300 0.060 0.000 1.148 37 P CA 1.331 64.462 63.100 0.052 0.000 0.828 37 P CB 0.409 32.114 31.700 0.008 0.000 0.783 38 E N -0.208 120.030 120.200 0.063 0.000 2.204 38 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 38 E C 1.450 178.090 176.600 0.068 0.000 0.990 38 E CA 2.082 58.536 56.400 0.090 0.000 0.821 38 E CB -1.615 28.178 29.700 0.155 0.000 0.750 38 E HN 0.330 nan 8.360 nan 0.000 0.477 39 T N -0.172 114.382 114.554 -0.000 0.000 2.867 39 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 39 T C 1.981 176.905 174.700 0.373 0.000 1.057 39 T CA 0.986 63.135 62.100 0.082 0.000 1.136 39 T CB -0.387 68.611 68.868 0.217 0.000 0.874 39 T HN 0.135 nan 8.240 nan 0.000 0.466 40 L N 1.491 122.823 121.223 0.182 0.000 2.131 40 L HA 0.024 4.363 4.340 -0.000 0.000 0.210 40 L C 2.305 179.212 176.870 0.062 0.000 1.092 40 L CA 1.686 56.414 54.840 -0.187 0.000 0.759 40 L CB -0.801 40.885 42.059 -0.622 0.000 0.903 40 L HN 0.111 nan 8.230 nan 0.000 0.435 41 E N -0.132 120.120 120.200 0.087 0.000 2.333 41 E HA -0.170 4.180 4.350 -0.000 0.000 0.198 41 E C 1.876 178.540 176.600 0.106 0.000 1.007 41 E CA 0.549 57.002 56.400 0.089 0.000 0.845 41 E CB -0.198 29.560 29.700 0.096 0.000 0.766 41 E HN 0.473 nan 8.360 nan 0.000 0.507 42 K N -0.047 120.436 120.400 0.138 0.000 2.366 42 K HA 0.017 4.337 4.320 -0.000 0.000 0.198 42 K C 0.221 176.698 176.600 -0.205 0.000 1.044 42 K CA 0.158 56.437 56.287 -0.013 0.000 0.973 42 K CB -0.074 32.419 32.500 -0.011 0.000 0.767 42 K HN 0.088 nan 8.250 nan 0.000 0.475 43 F N 1.785 121.741 119.950 0.011 0.000 2.334 43 F HA 0.125 4.652 4.527 -0.000 0.000 0.365 43 F C 1.074 176.801 175.800 -0.121 0.000 1.124 43 F CA -0.639 57.328 58.000 -0.056 0.000 1.166 43 F CB 0.909 39.929 39.000 0.035 0.000 1.355 43 F HN -0.143 nan 8.300 nan 0.000 0.532 44 D N 1.184 121.570 120.400 -0.023 0.000 2.218 44 D HA -0.151 4.488 4.640 -0.000 0.000 0.204 44 D C 2.228 178.459 176.300 -0.116 0.000 0.976 44 D CA 1.120 55.087 54.000 -0.055 0.000 0.853 44 D CB -0.005 40.752 40.800 -0.072 0.000 0.939 44 D HN 0.461 nan 8.370 nan 0.000 0.481 45 R N -0.898 119.432 120.500 -0.284 0.000 2.193 45 R HA -0.006 4.334 4.340 -0.000 0.000 0.213 45 R C 0.804 176.770 176.300 -0.555 0.000 1.055 45 R CA 0.702 56.476 56.100 -0.543 0.000 0.995 45 R CB 0.135 29.888 30.300 -0.911 0.000 0.893 45 R HN 0.098 nan 8.270 nan 0.000 0.459 46 F N -0.409 119.565 119.950 0.040 0.000 2.767 46 F HA 0.190 4.716 4.527 -0.001 0.000 0.323 46 F C 1.253 176.905 175.800 -0.247 0.000 1.091 46 F CA -0.409 57.514 58.000 -0.128 0.000 1.192 46 F CB 0.277 39.039 39.000 -0.396 0.000 1.056 46 F HN -0.092 nan 8.300 nan 0.000 0.571 47 K N 1.063 121.486 120.400 0.039 0.000 2.519 47 K HA -0.177 4.143 4.320 -0.000 0.000 0.196 47 K C 1.472 178.039 176.600 -0.055 0.000 1.041 47 K CA 1.738 57.997 56.287 -0.047 0.000 0.954 47 K CB -0.785 31.719 32.500 0.008 0.000 0.774 47 K HN 0.445 nan 8.250 nan 0.000 0.480 48 H N 0.887 119.925 119.070 -0.053 0.000 2.535 48 H HA 0.128 4.684 4.556 -0.000 0.000 0.273 48 H C 0.460 175.762 175.328 -0.044 0.000 0.983 48 H CA -0.283 55.739 56.048 -0.042 0.000 1.238 48 H CB -0.480 29.262 29.762 -0.032 0.000 1.412 48 H HN 0.091 nan 8.280 nan 0.000 0.562 49 L N 2.359 123.158 121.223 -0.708 0.000 2.534 49 L HA 0.003 4.343 4.340 -0.000 0.000 0.271 49 L C 1.195 177.927 176.870 -0.231 0.000 1.178 49 L CA 0.229 54.790 54.840 -0.465 0.000 0.907 49 L CB 0.706 42.503 42.059 -0.436 0.000 1.164 49 L HN 0.174 nan 8.230 nan 0.000 0.482 50 K N 1.074 121.392 120.400 -0.136 0.000 2.308 50 K HA 0.076 4.396 4.320 -0.000 0.000 0.197 50 K C 0.656 177.219 176.600 -0.060 0.000 1.049 50 K CA 0.601 56.840 56.287 -0.079 0.000 0.991 50 K CB 0.425 32.899 32.500 -0.042 0.000 0.836 50 K HN 0.801 nan 8.250 nan 0.000 0.500 51 T N -2.845 111.675 114.554 -0.057 0.000 2.864 51 T HA 0.187 4.537 4.350 -0.000 0.000 0.289 51 T C 0.758 175.441 174.700 -0.028 0.000 1.082 51 T CA -0.918 61.161 62.100 -0.035 0.000 1.009 51 T CB 2.196 71.049 68.868 -0.025 0.000 1.234 51 T HN 0.047 nan 8.240 nan 0.000 0.526 52 E N 0.218 120.411 120.200 -0.013 0.000 2.110 52 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 52 E C 2.205 178.799 176.600 -0.010 0.000 0.988 52 E CA 1.249 57.648 56.400 -0.003 0.000 0.804 52 E CB -0.495 29.203 29.700 -0.004 0.000 0.745 52 E HN 0.737 nan 8.360 nan 0.000 0.458 53 A N 1.277 124.089 122.820 -0.014 0.000 1.902 53 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 53 A C 1.946 179.521 177.584 -0.015 0.000 1.181 53 A CA 1.729 53.759 52.037 -0.013 0.000 0.623 53 A CB -0.515 18.479 19.000 -0.011 0.000 0.818 53 A HN 0.346 nan 8.150 nan 0.000 0.443 54 E N -0.756 119.429 120.200 -0.025 0.000 2.072 54 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 54 E C 2.111 178.682 176.600 -0.048 0.000 0.985 54 E CA 1.346 57.727 56.400 -0.033 0.000 0.801 54 E CB -0.281 29.387 29.700 -0.054 0.000 0.750 54 E HN 0.671 nan 8.360 nan 0.000 0.452 55 M N 0.674 120.241 119.600 -0.055 0.000 2.086 55 M HA -0.191 4.289 4.480 -0.000 0.000 0.261 55 M C 2.366 178.645 176.300 -0.035 0.000 1.067 55 M CA 1.354 56.618 55.300 -0.060 0.000 1.116 55 M CB -0.146 32.454 32.600 0.000 0.000 1.348 55 M HN -0.130 nan 8.290 nan 0.000 0.407 56 K N 0.810 121.202 120.400 -0.013 0.000 2.097 56 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 56 K C 1.668 178.266 176.600 -0.003 0.000 1.049 56 K CA 1.752 58.036 56.287 -0.004 0.000 0.933 56 K CB -0.370 32.126 32.500 -0.007 0.000 0.717 56 K HN 0.290 nan 8.250 nan 0.000 0.442 57 A N -0.217 122.600 122.820 -0.004 0.000 2.167 57 A HA 0.056 4.376 4.320 -0.000 0.000 0.214 57 A C 0.957 178.550 177.584 0.016 0.000 1.151 57 A CA 0.580 52.620 52.037 0.006 0.000 0.735 57 A CB -0.338 18.667 19.000 0.009 0.000 0.802 57 A HN 0.260 nan 8.150 nan 0.000 0.467 58 S N 0.108 115.810 115.700 0.003 0.000 2.430 58 S HA 0.187 4.657 4.470 -0.000 0.000 0.282 58 S C 1.015 175.631 174.600 0.027 0.000 1.186 58 S CA -0.122 58.090 58.200 0.020 0.000 1.060 58 S CB 0.597 63.783 63.200 -0.022 0.000 0.966 58 S HN 0.455 nan 8.310 nan 0.000 0.501 59 E N 4.014 124.250 120.200 0.059 0.000 2.106 59 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 59 E C 1.022 177.681 176.600 0.099 0.000 0.984 59 E CA 1.652 58.093 56.400 0.068 0.000 0.806 59 E CB -0.046 29.694 29.700 0.067 0.000 0.750 59 E HN 0.731 nan 8.360 nan 0.000 0.458 60 D N -0.338 120.149 120.400 0.145 0.000 2.144 60 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 60 D C 1.845 178.259 176.300 0.190 0.000 0.978 60 D CA 0.642 54.788 54.000 0.244 0.000 0.833 60 D CB -0.240 40.779 40.800 0.366 0.000 0.961 60 D HN 0.207 nan 8.370 nan 0.000 0.470 61 L N 1.224 122.377 121.223 -0.118 0.000 2.093 61 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 61 L C 2.020 178.835 176.870 -0.091 0.000 1.085 61 L CA 1.696 56.149 54.840 -0.645 0.000 0.755 61 L CB -0.388 41.176 42.059 -0.824 0.000 0.904 61 L HN -0.137 nan 8.230 nan 0.000 0.435 62 K N -0.306 120.113 120.400 0.032 0.000 2.026 62 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 62 K C 2.137 178.834 176.600 0.162 0.000 1.048 62 K CA 1.708 58.067 56.287 0.120 0.000 0.929 62 K CB -0.073 32.471 32.500 0.074 0.000 0.713 62 K HN 0.321 nan 8.250 nan 0.000 0.439 63 K N -0.605 119.892 120.400 0.162 0.000 2.057 63 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 63 K C 2.226 178.982 176.600 0.261 0.000 1.049 63 K CA 1.681 58.080 56.287 0.186 0.000 0.931 63 K CB -0.297 32.314 32.500 0.186 0.000 0.714 63 K HN 0.273 nan 8.250 nan 0.000 0.440 64 H N 0.069 119.283 119.070 0.240 0.000 2.423 64 H HA -0.020 4.535 4.556 -0.001 0.000 0.297 64 H C 1.939 177.541 175.328 0.455 0.000 1.075 64 H CA 1.582 57.839 56.048 0.349 0.000 1.342 64 H CB -0.367 29.617 29.762 0.370 0.000 1.395 64 H HN 0.266 nan 8.280 nan 0.000 0.530 65 G N -0.482 108.602 108.800 0.473 0.000 2.422 65 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.218 65 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.218 65 G C 1.812 176.698 174.900 -0.024 0.000 1.146 65 G CA 1.012 46.204 45.100 0.153 0.000 0.769 65 G HN 0.367 nan 8.290 nan 0.000 0.547 66 V N 0.904 120.849 119.914 0.052 0.000 2.358 66 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 66 V C 3.140 179.252 176.094 0.030 0.000 1.047 66 V CA 2.307 64.625 62.300 0.031 0.000 1.035 66 V CB -0.847 31.012 31.823 0.059 0.000 0.658 66 V HN 0.371 nan 8.190 nan 0.000 0.452 67 T N 0.012 114.589 114.554 0.038 0.000 2.708 67 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 67 T C 1.957 176.651 174.700 -0.009 0.000 1.037 67 T CA 1.734 63.854 62.100 0.034 0.000 1.146 67 T CB -0.237 68.674 68.868 0.072 0.000 0.865 67 T HN 0.261 nan 8.240 nan 0.000 0.435 68 V N 1.613 121.471 119.914 -0.094 0.000 2.261 68 V HA -0.116 4.004 4.120 -0.000 0.000 0.246 68 V C 2.514 178.582 176.094 -0.043 0.000 1.047 68 V CA 1.570 63.829 62.300 -0.068 0.000 1.015 68 V CB -0.671 31.087 31.823 -0.110 0.000 0.642 68 V HN 0.443 nan 8.190 nan 0.000 0.446 69 L N -0.431 120.770 121.223 -0.037 0.000 2.141 69 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 69 L C 2.549 179.531 176.870 0.187 0.000 1.094 69 L CA 1.688 56.589 54.840 0.102 0.000 0.763 69 L CB -1.013 41.084 42.059 0.063 0.000 0.908 69 L HN 0.379 nan 8.230 nan 0.000 0.437 70 T N 0.001 114.614 114.554 0.098 0.000 2.821 70 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 70 T C 2.067 176.794 174.700 0.044 0.000 1.046 70 T CA 1.187 63.347 62.100 0.100 0.000 1.139 70 T CB -0.096 68.814 68.868 0.070 0.000 0.871 70 T HN 0.427 nan 8.240 nan 0.000 0.454 71 A N 1.347 124.176 122.820 0.015 0.000 1.898 71 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 71 A C 2.217 179.735 177.584 -0.111 0.000 1.181 71 A CA 1.141 53.167 52.037 -0.018 0.000 0.620 71 A CB -0.748 18.259 19.000 0.012 0.000 0.819 71 A HN 0.398 nan 8.150 nan 0.000 0.442 72 L N 0.160 121.283 121.223 -0.167 0.000 2.056 72 L HA 0.017 4.357 4.340 -0.000 0.000 0.207 72 L C 2.372 178.950 176.870 -0.486 0.000 1.078 72 L CA 2.276 56.891 54.840 -0.375 0.000 0.749 72 L CB -1.113 40.712 42.059 -0.389 0.000 0.901 72 L HN 0.291 nan 8.230 nan 0.000 0.433 73 G N -0.967 107.608 108.800 -0.375 0.000 2.440 73 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 73 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 73 G C 1.609 176.331 174.900 -0.297 0.000 1.154 73 G CA 0.843 45.641 45.100 -0.505 0.000 0.767 73 G HN 0.636 nan 8.290 nan 0.000 0.552 74 A N 0.595 123.328 122.820 -0.146 0.000 1.933 74 A HA 0.046 4.366 4.320 -0.000 0.000 0.218 74 A C 2.403 179.916 177.584 -0.118 0.000 1.175 74 A CA 1.288 53.269 52.037 -0.094 0.000 0.628 74 A CB -0.327 18.649 19.000 -0.041 0.000 0.814 74 A HN 0.392 nan 8.150 nan 0.000 0.444 75 I N -0.397 120.081 120.570 -0.153 0.000 2.202 75 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 75 I C 2.360 178.407 176.117 -0.116 0.000 1.091 75 I CA 1.100 62.337 61.300 -0.105 0.000 1.368 75 I CB -0.304 37.590 38.000 -0.176 0.000 1.058 75 I HN 0.292 nan 8.210 nan 0.000 0.410 76 L N 0.414 121.492 121.223 -0.241 0.000 2.042 76 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 76 L C 2.403 179.115 176.870 -0.263 0.000 1.076 76 L CA 1.521 56.241 54.840 -0.200 0.000 0.749 76 L CB -0.607 41.230 42.059 -0.370 0.000 0.893 76 L HN 0.189 nan 8.230 nan 0.000 0.432 77 K N -0.318 119.940 120.400 -0.236 0.000 2.280 77 K HA -0.119 4.200 4.320 -0.000 0.000 0.202 77 K C 1.884 178.339 176.600 -0.242 0.000 1.047 77 K CA 0.620 56.789 56.287 -0.197 0.000 0.942 77 K CB 0.043 32.472 32.500 -0.118 0.000 0.739 77 K HN 0.083 nan 8.250 nan 0.000 0.457 78 K N 1.026 121.284 120.400 -0.237 0.000 2.432 78 K HA 0.001 4.321 4.320 -0.000 0.000 0.196 78 K C -0.049 176.324 176.600 -0.379 0.000 1.038 78 K CA 0.425 56.588 56.287 -0.207 0.000 0.986 78 K CB 0.135 32.589 32.500 -0.076 0.000 0.782 78 K HN 0.101 nan 8.250 nan 0.000 0.485 79 K N -0.011 119.901 120.400 -0.812 0.000 3.278 79 K HA -0.260 4.060 4.320 -0.000 0.000 0.270 79 K C 0.659 176.648 176.600 -1.017 0.000 0.955 79 K CA 0.323 55.528 56.287 -1.804 0.000 0.723 79 K CB -1.878 29.675 32.500 -1.579 0.000 1.382 79 K HN 0.505 nan 8.250 nan 0.000 0.461 80 G N -0.085 108.380 108.800 -0.559 0.000 2.258 80 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.233 80 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.233 80 G C -0.018 174.402 174.900 -0.799 0.000 1.006 80 G CA 0.150 44.975 45.100 -0.459 0.000 0.620 80 G HN 0.574 nan 8.290 nan 0.000 0.511 81 H N 1.785 120.605 119.070 -0.417 0.000 2.640 81 H HA 0.227 4.783 4.556 0.001 0.000 0.220 81 H C 1.123 176.337 175.328 -0.190 0.000 1.852 81 H CA 0.713 56.594 56.048 -0.279 0.000 1.275 81 H CB -0.717 28.933 29.762 -0.187 0.000 1.675 81 H HN 0.839 nan 8.280 nan 0.000 0.523 82 H N -0.725 118.356 119.070 0.018 0.000 2.486 82 H HA 0.155 4.710 4.556 -0.001 0.000 0.284 82 H C 0.333 175.678 175.328 0.028 0.000 1.103 82 H CA -0.247 55.810 56.048 0.016 0.000 1.089 82 H CB 0.498 30.271 29.762 0.018 0.000 1.603 82 H HN 0.173 nan 8.280 nan 0.000 0.557 83 E N 2.269 122.586 120.200 0.195 0.000 2.070 83 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 83 E C 2.455 179.121 176.600 0.110 0.000 1.004 83 E CA 1.804 58.293 56.400 0.150 0.000 0.805 83 E CB -0.191 29.557 29.700 0.082 0.000 0.744 83 E HN 0.624 nan 8.360 nan 0.000 0.451 84 A N 0.744 123.617 122.820 0.088 0.000 1.930 84 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 84 A C 1.922 179.546 177.584 0.068 0.000 1.175 84 A CA 1.645 53.721 52.037 0.065 0.000 0.627 84 A CB -0.407 18.622 19.000 0.048 0.000 0.815 84 A HN 0.134 nan 8.150 nan 0.000 0.443 85 E N 0.064 120.313 120.200 0.081 0.000 2.152 85 E HA 0.001 4.351 4.350 -0.000 0.000 0.192 85 E C 1.829 178.467 176.600 0.064 0.000 0.983 85 E CA 0.615 57.055 56.400 0.067 0.000 0.818 85 E CB -0.232 29.505 29.700 0.061 0.000 0.758 85 E HN 0.604 nan 8.360 nan 0.000 0.467 86 L N 0.436 121.698 121.223 0.065 0.000 2.240 86 L HA -0.065 4.275 4.340 -0.000 0.000 0.211 86 L C 2.031 178.927 176.870 0.044 0.000 1.106 86 L CA 0.819 55.678 54.840 0.032 0.000 0.793 86 L CB -0.291 41.759 42.059 -0.015 0.000 0.927 86 L HN 0.103 nan 8.230 nan 0.000 0.446 87 K N 0.488 120.923 120.400 0.059 0.000 2.001 87 K HA -0.179 4.140 4.320 -0.000 0.000 0.214 87 K C -0.306 176.339 176.600 0.075 0.000 1.050 87 K CA 1.878 58.202 56.287 0.062 0.000 0.934 87 K CB -1.169 31.364 32.500 0.056 0.000 0.718 87 K HN 0.297 nan 8.250 nan 0.000 0.443 88 P HA -0.157 nan 4.420 nan 0.000 0.219 88 P C 1.511 178.895 177.300 0.139 0.000 1.150 88 P CA 1.051 64.209 63.100 0.097 0.000 0.814 88 P CB 0.087 31.842 31.700 0.092 0.000 0.787 89 L N 0.442 121.743 121.223 0.130 0.000 2.027 89 L HA -0.034 4.306 4.340 -0.000 0.000 0.206 89 L C 2.613 179.593 176.870 0.183 0.000 1.074 89 L CA 2.087 57.014 54.840 0.145 0.000 0.745 89 L CB -1.525 40.565 42.059 0.052 0.000 0.898 89 L HN -0.094 nan 8.230 nan 0.000 0.433 90 A N -1.219 121.681 122.820 0.133 0.000 1.933 90 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 90 A C 2.305 180.053 177.584 0.273 0.000 1.175 90 A CA 1.787 53.959 52.037 0.224 0.000 0.628 90 A CB -0.687 18.389 19.000 0.126 0.000 0.814 90 A HN 0.648 nan 8.150 nan 0.000 0.444 91 Q N 0.375 120.273 119.800 0.162 0.000 2.050 91 Q HA -0.183 4.156 4.340 -0.000 0.000 0.202 91 Q C 2.294 178.312 176.000 0.030 0.000 0.980 91 Q CA 2.446 58.300 55.803 0.086 0.000 0.840 91 Q CB -0.217 28.553 28.738 0.054 0.000 0.898 91 Q HN 0.776 nan 8.270 nan 0.000 0.424 92 S N -0.729 115.018 115.700 0.079 0.000 2.383 92 S HA -0.178 4.292 4.470 -0.000 0.000 0.227 92 S C 1.538 176.002 174.600 -0.227 0.000 1.026 92 S CA 1.329 59.473 58.200 -0.093 0.000 0.981 92 S CB -0.569 62.649 63.200 0.030 0.000 0.818 92 S HN 0.524 nan 8.310 nan 0.000 0.472 93 H N 1.639 120.734 119.070 0.042 0.000 2.462 93 H HA 0.437 4.993 4.556 -0.001 0.000 0.292 93 H C 2.353 177.578 175.328 -0.171 0.000 1.049 93 H CA 0.969 57.101 56.048 0.140 0.000 1.334 93 H CB -0.453 29.528 29.762 0.366 0.000 1.404 93 H HN 0.589 nan 8.280 nan 0.000 0.544 94 A N -0.424 122.274 122.820 -0.202 0.000 1.878 94 A HA -0.056 4.264 4.320 -0.000 0.000 0.213 94 A C 2.207 179.296 177.584 -0.826 0.000 1.192 94 A CA 1.627 53.164 52.037 -0.833 0.000 0.619 94 A CB -0.405 18.333 19.000 -0.436 0.000 0.837 94 A HN 0.383 nan 8.150 nan 0.000 0.446 95 T N -0.937 113.360 114.554 -0.428 0.000 2.983 95 T HA 0.042 4.392 4.350 -0.000 0.000 0.250 95 T C 1.973 176.477 174.700 -0.327 0.000 1.037 95 T CA 1.324 63.223 62.100 -0.335 0.000 1.142 95 T CB 0.042 68.791 68.868 -0.198 0.000 0.876 95 T HN 0.468 nan 8.240 nan 0.000 0.455 96 K N 0.006 120.178 120.400 -0.380 0.000 2.102 96 K HA -0.013 4.307 4.320 -0.000 0.000 0.206 96 K C 2.270 178.654 176.600 -0.360 0.000 1.031 96 K CA 0.529 56.577 56.287 -0.397 0.000 0.962 96 K CB 0.022 32.205 32.500 -0.528 0.000 0.811 96 K HN 0.265 nan 8.250 nan 0.000 0.453 97 H N 1.148 120.068 119.070 -0.250 0.000 2.428 97 H HA 0.088 4.643 4.556 -0.001 0.000 0.296 97 H C 0.013 175.192 175.328 -0.249 0.000 1.062 97 H CA 0.799 56.684 56.048 -0.271 0.000 1.350 97 H CB -0.008 29.520 29.762 -0.390 0.000 1.403 97 H HN 0.179 nan 8.280 nan 0.000 0.533 98 K N 0.636 120.879 120.400 -0.261 0.000 3.619 98 K HA -0.121 4.199 4.320 -0.000 0.000 0.275 98 K C -0.952 175.586 176.600 -0.102 0.000 0.993 98 K CA 0.086 56.140 56.287 -0.388 0.000 0.787 98 K CB -1.167 31.166 32.500 -0.277 0.000 1.431 98 K HN 0.155 nan 8.250 nan 0.000 0.451 99 I N 1.402 121.992 120.570 0.033 0.000 2.307 99 I HA 0.230 4.400 4.170 -0.000 0.000 0.289 99 I C -1.870 174.431 176.117 0.308 0.000 1.021 99 I CA -2.791 58.635 61.300 0.211 0.000 1.224 99 I CB 0.430 38.672 38.000 0.404 0.000 1.376 99 I HN -0.006 nan 8.210 nan 0.000 0.470 100 P HA 0.195 nan 4.420 nan 0.000 0.272 100 P C 1.360 178.712 177.300 0.086 0.000 1.230 100 P CA -0.395 62.702 63.100 -0.006 0.000 0.788 100 P CB 1.145 32.642 31.700 -0.338 0.000 0.949 101 I N 1.401 122.018 120.570 0.078 0.000 2.264 101 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 101 I C 2.041 178.116 176.117 -0.070 0.000 1.111 101 I CA 1.798 63.100 61.300 0.004 0.000 1.382 101 I CB -1.013 36.955 38.000 -0.054 0.000 1.060 101 I HN 0.564 nan 8.210 nan 0.000 0.418 102 K N 0.204 120.518 120.400 -0.144 0.000 2.103 102 K HA -0.233 4.086 4.320 -0.000 0.000 0.207 102 K C 2.204 178.501 176.600 -0.505 0.000 1.048 102 K CA 1.582 57.674 56.287 -0.325 0.000 0.930 102 K CB -0.108 32.225 32.500 -0.279 0.000 0.716 102 K HN 0.151 nan 8.250 nan 0.000 0.444 103 Y N 0.787 120.868 120.300 -0.365 0.000 2.314 103 Y HA -0.051 4.499 4.550 -0.000 0.000 0.293 103 Y C 1.921 177.837 175.900 0.027 0.000 1.129 103 Y CA 0.490 58.506 58.100 -0.140 0.000 1.201 103 Y CB -0.314 38.234 38.460 0.147 0.000 0.999 103 Y HN 0.024 nan 8.280 nan 0.000 0.541 104 L N -0.540 120.800 121.223 0.194 0.000 2.217 104 L HA -0.155 4.185 4.340 -0.000 0.000 0.211 104 L C 2.067 179.020 176.870 0.139 0.000 1.107 104 L CA 1.157 56.119 54.840 0.204 0.000 0.783 104 L CB -0.395 41.750 42.059 0.142 0.000 0.919 104 L HN 0.199 nan 8.230 nan 0.000 0.442 105 E N -0.212 119.993 120.200 0.009 0.000 2.106 105 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 105 E C 2.148 178.828 176.600 0.133 0.000 0.984 105 E CA 1.001 57.409 56.400 0.013 0.000 0.806 105 E CB -0.023 29.616 29.700 -0.101 0.000 0.750 105 E HN 0.299 nan 8.360 nan 0.000 0.458 106 F N 0.812 120.769 119.950 0.012 0.000 2.102 106 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 106 F C 2.285 178.121 175.800 0.059 0.000 1.105 106 F CA 0.607 58.548 58.000 -0.098 0.000 1.239 106 F CB -0.756 38.048 39.000 -0.325 0.000 0.991 106 F HN 0.026 nan 8.300 nan 0.000 0.474 107 I N -0.917 119.835 120.570 0.303 0.000 2.394 107 I HA -0.261 3.908 4.170 -0.000 0.000 0.251 107 I C 2.232 178.441 176.117 0.153 0.000 1.136 107 I CA 0.928 62.353 61.300 0.209 0.000 1.425 107 I CB -0.192 37.940 38.000 0.219 0.000 1.079 107 I HN -0.003 nan 8.210 nan 0.000 0.425 108 S N 0.271 116.074 115.700 0.173 0.000 2.382 108 S HA -0.254 4.215 4.470 -0.000 0.000 0.228 108 S C 1.827 176.522 174.600 0.158 0.000 1.027 108 S CA 1.589 59.878 58.200 0.149 0.000 0.991 108 S CB -0.265 63.028 63.200 0.155 0.000 0.823 108 S HN 0.545 nan 8.310 nan 0.000 0.469 109 E N 1.199 121.511 120.200 0.187 0.000 2.106 109 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 109 E C 2.103 178.811 176.600 0.181 0.000 0.984 109 E CA 0.949 57.468 56.400 0.197 0.000 0.806 109 E CB -0.217 29.630 29.700 0.244 0.000 0.750 109 E HN 0.477 nan 8.360 nan 0.000 0.458 110 A N 1.099 124.007 122.820 0.147 0.000 1.898 110 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 110 A C 2.152 179.782 177.584 0.077 0.000 1.181 110 A CA 1.150 53.237 52.037 0.084 0.000 0.620 110 A CB -0.568 18.449 19.000 0.028 0.000 0.819 110 A HN 0.318 nan 8.150 nan 0.000 0.442 111 I N -0.317 120.290 120.570 0.062 0.000 2.163 111 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 111 I C 2.318 178.462 176.117 0.046 0.000 1.085 111 I CA 1.480 62.805 61.300 0.042 0.000 1.347 111 I CB -0.321 37.723 38.000 0.074 0.000 1.044 111 I HN 0.304 nan 8.210 nan 0.000 0.408 112 I N -0.333 120.312 120.570 0.126 0.000 2.226 112 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 112 I C 2.704 178.922 176.117 0.168 0.000 1.100 112 I CA 1.279 62.692 61.300 0.190 0.000 1.374 112 I CB -0.647 37.526 38.000 0.289 0.000 1.057 112 I HN 0.366 nan 8.210 nan 0.000 0.413 113 H N 0.778 119.897 119.070 0.082 0.000 2.321 113 H HA -0.132 4.424 4.556 -0.000 0.000 0.300 113 H C 2.301 177.657 175.328 0.048 0.000 1.087 113 H CA 1.989 58.086 56.048 0.080 0.000 1.319 113 H CB 0.156 29.946 29.762 0.046 0.000 1.379 113 H HN 0.118 nan 8.280 nan 0.000 0.501 114 V N 1.350 121.326 119.914 0.104 0.000 2.358 114 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 114 V C 2.999 179.017 176.094 -0.127 0.000 1.047 114 V CA 1.393 63.686 62.300 -0.012 0.000 1.035 114 V CB -0.558 31.246 31.823 -0.033 0.000 0.658 114 V HN 0.316 nan 8.190 nan 0.000 0.452 115 L N -0.535 120.553 121.223 -0.225 0.000 2.093 115 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 115 L C 2.615 179.255 176.870 -0.383 0.000 1.085 115 L CA 1.859 56.433 54.840 -0.443 0.000 0.755 115 L CB -0.912 40.493 42.059 -1.090 0.000 0.904 115 L HN 0.493 nan 8.230 nan 0.000 0.435 116 H N -0.690 118.220 119.070 -0.267 0.000 2.353 116 H HA -0.172 4.385 4.556 0.001 0.000 0.300 116 H C 2.424 177.715 175.328 -0.062 0.000 1.090 116 H CA 1.791 57.884 56.048 0.075 0.000 1.327 116 H CB 0.413 30.237 29.762 0.103 0.000 1.383 116 H HN 0.243 nan 8.280 nan 0.000 0.508 117 S N -0.034 115.549 115.700 -0.194 0.000 2.345 117 S HA -0.058 4.412 4.470 -0.000 0.000 0.219 117 S C 2.236 176.673 174.600 -0.270 0.000 1.031 117 S CA 0.830 58.885 58.200 -0.242 0.000 0.984 117 S CB 0.027 63.127 63.200 -0.166 0.000 0.874 117 S HN 0.490 nan 8.310 nan 0.000 0.451 118 R N -0.578 119.724 120.500 -0.328 0.000 2.161 118 R HA 0.119 4.459 4.340 -0.000 0.000 0.213 118 R C 0.358 176.239 176.300 -0.699 0.000 1.055 118 R CA 0.794 56.574 56.100 -0.533 0.000 0.996 118 R CB -0.036 29.844 30.300 -0.700 0.000 0.901 118 R HN 0.456 nan 8.270 nan 0.000 0.456 119 H N 0.286 119.281 119.070 -0.124 0.000 2.429 119 H HA 0.183 4.739 4.556 -0.000 0.000 0.237 119 H C -1.861 173.456 175.328 -0.019 0.000 1.378 119 H CA -1.964 54.037 56.048 -0.077 0.000 1.170 119 H CB 0.898 30.607 29.762 -0.089 0.000 1.671 119 H HN 0.099 nan 8.280 nan 0.000 0.541 120 P HA -0.087 nan 4.420 nan 0.000 0.222 120 P C 1.657 178.983 177.300 0.042 0.000 1.147 120 P CA 0.887 63.983 63.100 -0.006 0.000 0.790 120 P CB 0.084 31.729 31.700 -0.092 0.000 0.780 121 G N -0.248 108.581 108.800 0.047 0.000 2.534 121 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.217 121 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.217 121 G C 1.323 176.243 174.900 0.034 0.000 1.128 121 G CA 0.284 45.407 45.100 0.038 0.000 0.784 121 G HN 0.282 nan 8.290 nan 0.000 0.542 122 N N -1.089 117.646 118.700 0.059 0.000 2.184 122 N HA 0.133 4.873 4.740 -0.000 0.000 0.234 122 N C -0.972 174.655 175.510 0.195 0.000 1.282 122 N CA -0.274 52.787 53.050 0.019 0.000 0.877 122 N CB 0.970 39.333 38.487 -0.206 0.000 1.184 122 N HN 0.179 nan 8.380 nan 0.000 0.510 123 F N 1.435 121.393 119.950 0.013 0.000 2.623 123 F HA 0.438 4.965 4.527 -0.001 0.000 0.361 123 F C 0.919 176.757 175.800 0.063 0.000 1.469 123 F CA -0.812 57.217 58.000 0.048 0.000 1.126 123 F CB 0.197 39.246 39.000 0.082 0.000 1.221 123 F HN -0.162 nan 8.300 nan 0.000 0.536 124 G N 0.368 109.154 108.800 -0.024 0.000 2.553 124 G HA2 0.358 4.318 3.960 -0.000 0.000 0.278 124 G HA3 0.358 4.318 3.960 -0.000 0.000 0.278 124 G C 1.123 175.935 174.900 -0.146 0.000 1.349 124 G CA 0.026 45.102 45.100 -0.040 0.000 1.037 124 G HN 0.473 nan 8.290 nan 0.000 0.508 125 A N -0.685 122.081 122.820 -0.090 0.000 1.908 125 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 125 A C 2.019 179.512 177.584 -0.152 0.000 1.181 125 A CA 2.305 54.273 52.037 -0.114 0.000 0.627 125 A CB -0.518 18.445 19.000 -0.061 0.000 0.818 125 A HN 0.543 nan 8.150 nan 0.000 0.445 126 D N -0.084 120.245 120.400 -0.118 0.000 2.117 126 D HA -0.034 4.606 4.640 -0.000 0.000 0.198 126 D C 2.274 178.481 176.300 -0.155 0.000 0.982 126 D CA 1.517 55.451 54.000 -0.110 0.000 0.828 126 D CB -0.460 40.301 40.800 -0.065 0.000 0.967 126 D HN 0.425 nan 8.370 nan 0.000 0.464 127 A N 0.843 123.548 122.820 -0.191 0.000 1.902 127 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 127 A C 2.148 179.447 177.584 -0.476 0.000 1.181 127 A CA 1.767 53.669 52.037 -0.226 0.000 0.623 127 A CB -0.690 18.221 19.000 -0.149 0.000 0.818 127 A HN 0.247 nan 8.150 nan 0.000 0.443 128 Q N -0.609 118.706 119.800 -0.808 0.000 2.119 128 Q HA -0.089 4.251 4.340 -0.000 0.000 0.201 128 Q C 2.021 177.834 176.000 -0.312 0.000 0.972 128 Q CA 1.546 56.802 55.803 -0.911 0.000 0.847 128 Q CB -0.515 27.773 28.738 -0.750 0.000 0.903 128 Q HN 0.566 nan 8.270 nan 0.000 0.433 129 G N 0.278 108.940 108.800 -0.230 0.000 2.418 129 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 129 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 129 G C 1.439 176.264 174.900 -0.125 0.000 1.158 129 G CA 0.836 45.855 45.100 -0.136 0.000 0.771 129 G HN 0.493 nan 8.290 nan 0.000 0.545 130 A N 0.249 122.984 122.820 -0.142 0.000 1.898 130 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 130 A C 2.309 179.819 177.584 -0.124 0.000 1.181 130 A CA 2.215 54.160 52.037 -0.153 0.000 0.620 130 A CB -0.358 18.565 19.000 -0.128 0.000 0.819 130 A HN 0.393 nan 8.150 nan 0.000 0.442 131 M N 0.622 120.207 119.600 -0.025 0.000 2.117 131 M HA -0.121 4.359 4.480 -0.000 0.000 0.262 131 M C 1.678 178.013 176.300 0.057 0.000 1.065 131 M CA 2.222 57.578 55.300 0.093 0.000 1.114 131 M CB -0.846 31.964 32.600 0.350 0.000 1.361 131 M HN 0.506 nan 8.290 nan 0.000 0.408 132 N N 0.018 118.738 118.700 0.034 0.000 2.120 132 N HA -0.211 4.529 4.740 -0.000 0.000 0.188 132 N C 1.730 177.236 175.510 -0.007 0.000 1.024 132 N CA 1.840 54.910 53.050 0.033 0.000 0.852 132 N CB -0.230 38.267 38.487 0.015 0.000 1.003 132 N HN 0.490 nan 8.380 nan 0.000 0.424 133 K N -0.420 119.940 120.400 -0.067 0.000 2.057 133 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 133 K C 1.869 178.400 176.600 -0.115 0.000 1.049 133 K CA 1.249 57.472 56.287 -0.107 0.000 0.931 133 K CB -0.280 32.114 32.500 -0.177 0.000 0.714 133 K HN 0.277 nan 8.250 nan 0.000 0.440 134 A N 1.017 123.740 122.820 -0.161 0.000 1.902 134 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 134 A C 2.059 179.689 177.584 0.076 0.000 1.181 134 A CA 1.246 53.218 52.037 -0.109 0.000 0.623 134 A CB -0.548 18.384 19.000 -0.113 0.000 0.818 134 A HN 0.298 nan 8.150 nan 0.000 0.443 135 L N -0.861 120.404 121.223 0.070 0.000 2.156 135 L HA -0.144 4.195 4.340 -0.000 0.000 0.208 135 L C 2.526 179.503 176.870 0.178 0.000 1.095 135 L CA 1.241 56.169 54.840 0.146 0.000 0.770 135 L CB -0.560 41.569 42.059 0.117 0.000 0.914 135 L HN 0.470 nan 8.230 nan 0.000 0.439 136 E N 0.105 120.358 120.200 0.088 0.000 2.106 136 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 136 E C 2.109 178.735 176.600 0.045 0.000 0.984 136 E CA 0.936 57.365 56.400 0.048 0.000 0.806 136 E CB -0.079 29.629 29.700 0.014 0.000 0.750 136 E HN 0.252 nan 8.360 nan 0.000 0.458 137 L N 0.776 122.047 121.223 0.080 0.000 2.046 137 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 137 L C 2.130 179.085 176.870 0.143 0.000 1.077 137 L CA 1.529 56.439 54.840 0.117 0.000 0.747 137 L CB -0.608 41.560 42.059 0.183 0.000 0.896 137 L HN 0.075 nan 8.230 nan 0.000 0.432 138 F N 0.666 120.624 119.950 0.014 0.000 2.069 138 F HA -0.219 4.308 4.527 0.001 0.000 0.298 138 F C 2.510 178.229 175.800 -0.135 0.000 1.113 138 F CA 1.892 59.824 58.000 -0.113 0.000 1.214 138 F CB -0.413 38.516 39.000 -0.119 0.000 0.978 138 F HN 0.028 nan 8.300 nan 0.000 0.474 139 R N 0.361 120.656 120.500 -0.342 0.000 2.092 139 R HA -0.146 4.194 4.340 -0.000 0.000 0.231 139 R C 2.384 178.482 176.300 -0.337 0.000 1.119 139 R CA 1.458 57.288 56.100 -0.451 0.000 0.970 139 R CB -0.508 29.685 30.300 -0.178 0.000 0.864 139 R HN 0.358 nan 8.270 nan 0.000 0.440 140 K N 1.098 121.387 120.400 -0.185 0.000 2.026 140 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 140 K C 1.124 177.635 176.600 -0.148 0.000 1.048 140 K CA 1.923 58.133 56.287 -0.128 0.000 0.929 140 K CB 0.052 32.520 32.500 -0.054 0.000 0.713 140 K HN -0.021 nan 8.250 nan 0.000 0.439 141 D N 0.814 121.129 120.400 -0.141 0.000 2.178 141 D HA -0.106 4.534 4.640 -0.000 0.000 0.202 141 D C 1.918 178.076 176.300 -0.235 0.000 0.974 141 D CA 0.656 54.592 54.000 -0.108 0.000 0.841 141 D CB 0.025 40.857 40.800 0.054 0.000 0.953 141 D HN 0.199 nan 8.370 nan 0.000 0.478 142 I N 1.099 121.395 120.570 -0.457 0.000 2.252 142 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 142 I C 2.377 178.126 176.117 -0.613 0.000 1.102 142 I CA 0.648 61.575 61.300 -0.621 0.000 1.385 142 I CB -1.056 36.367 38.000 -0.960 0.000 1.064 142 I HN -0.111 nan 8.210 nan 0.000 0.414 143 A N 0.909 123.441 122.820 -0.480 0.000 1.908 143 A HA -0.173 4.146 4.320 -0.000 0.000 0.218 143 A C 2.568 180.090 177.584 -0.103 0.000 1.181 143 A CA 2.086 53.956 52.037 -0.280 0.000 0.627 143 A CB -0.771 18.120 19.000 -0.183 0.000 0.818 143 A HN 0.423 nan 8.150 nan 0.000 0.445 144 A N -0.424 122.335 122.820 -0.102 0.000 1.902 144 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 144 A C 2.085 179.671 177.584 0.004 0.000 1.181 144 A CA 2.353 54.368 52.037 -0.036 0.000 0.623 144 A CB -0.385 18.594 19.000 -0.035 0.000 0.818 144 A HN 0.430 nan 8.150 nan 0.000 0.443 145 K N -1.228 119.163 120.400 -0.015 0.000 2.097 145 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 145 K C 1.717 178.424 176.600 0.177 0.000 1.050 145 K CA 1.237 57.554 56.287 0.051 0.000 0.938 145 K CB -0.578 31.933 32.500 0.018 0.000 0.718 145 K HN 0.449 nan 8.250 nan 0.000 0.442 146 Y N 1.259 121.570 120.300 0.019 0.000 2.165 146 Y HA -0.200 4.349 4.550 -0.002 0.000 0.286 146 Y C 2.205 178.135 175.900 0.050 0.000 1.155 146 Y CA 1.403 59.550 58.100 0.078 0.000 1.164 146 Y CB -0.649 37.852 38.460 0.068 0.000 0.978 146 Y HN 0.155 nan 8.280 nan 0.000 0.513 147 K N 0.516 121.022 120.400 0.176 0.000 2.057 147 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 147 K C 1.817 178.456 176.600 0.066 0.000 1.049 147 K CA 1.915 58.249 56.287 0.079 0.000 0.931 147 K CB -0.105 32.419 32.500 0.040 0.000 0.714 147 K HN 0.355 nan 8.250 nan 0.000 0.440 148 E N 0.292 120.534 120.200 0.070 0.000 2.204 148 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 148 E C 1.764 178.399 176.600 0.058 0.000 0.989 148 E CA 0.888 57.320 56.400 0.053 0.000 0.824 148 E CB 0.048 29.777 29.700 0.048 0.000 0.756 148 E HN 0.320 nan 8.360 nan 0.000 0.477 149 L N -0.704 120.570 121.223 0.085 0.000 2.558 149 L HA 0.151 4.491 4.340 -0.000 0.000 0.225 149 L C 1.389 178.292 176.870 0.055 0.000 1.128 149 L CA 0.408 55.290 54.840 0.070 0.000 0.868 149 L CB 0.164 42.279 42.059 0.093 0.000 1.006 149 L HN 0.301 nan 8.230 nan 0.000 0.454 150 G N -0.879 107.959 108.800 0.064 0.000 2.141 150 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.231 150 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.231 150 G C -0.129 174.819 174.900 0.080 0.000 0.984 150 G CA -0.322 44.807 45.100 0.049 0.000 0.660 150 G HN 0.221 nan 8.290 nan 0.000 0.525 151 Y N 1.210 121.458 120.300 -0.088 0.000 2.328 151 Y HA 0.576 5.128 4.550 0.003 0.000 0.337 151 Y C 1.325 177.156 175.900 -0.116 0.000 1.008 151 Y CA -0.342 57.657 58.100 -0.168 0.000 1.129 151 Y CB 1.428 39.666 38.460 -0.369 0.000 1.185 151 Y HN 0.182 nan 8.280 nan 0.000 0.476 152 Q N 4.597 124.093 119.800 -0.506 0.000 2.124 152 Q HA 0.122 4.462 4.340 -0.000 0.000 0.202 152 Q C 0.883 176.500 176.000 -0.638 0.000 0.977 152 Q CA 1.236 56.765 55.803 -0.457 0.000 0.850 152 Q CB -0.285 28.257 28.738 -0.327 0.000 0.901 152 Q HN 1.141 nan 8.270 nan 0.000 0.429 153 G N 0.000 107.928 108.800 -1.453 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 153 G CA 0.000 44.578 45.100 -0.869 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925