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 3evx_1_D DATA FIRST_RESID 5 DATA SEQUENCE ATRRVVSEIP VLKTNAGPRD RELWVQRLKE EYQSLIRYVE NNKNADNDWF DATA SEQUENCE RLESNKEGTR WFGKCWYIHD LLKYEFDIEF DIPITYPTTA PEIAVPELDG DATA SEQUENCE KTAKXYRGGK ICLTDHFKPL WARNVPKFGL AHLXALGLGP WLAVEIPDLI DATA SEQUENCE QKGVIQHK 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.592 177.584 0.014 0.000 1.274 5 A CA 0.000 52.043 52.037 0.010 0.000 0.836 5 A CB 0.000 19.003 19.000 0.005 0.000 0.831 6 T N 0.211 114.772 114.554 0.012 0.000 3.009 6 T HA 0.050 4.400 4.350 -0.001 0.000 0.258 6 T C 1.857 176.566 174.700 0.016 0.000 1.063 6 T CA 1.216 63.324 62.100 0.013 0.000 1.139 6 T CB -0.170 68.704 68.868 0.010 0.000 0.890 6 T HN 0.511 nan 8.240 nan 0.000 0.471 7 R N 0.894 121.408 120.500 0.023 0.000 2.127 7 R HA -0.074 4.265 4.340 -0.001 0.000 0.238 7 R C 2.331 178.647 176.300 0.027 0.000 1.134 7 R CA 1.147 57.266 56.100 0.030 0.000 0.975 7 R CB -0.001 30.320 30.300 0.035 0.000 0.865 7 R HN 0.060 nan 8.270 nan 0.000 0.447 8 R N -0.104 120.411 120.500 0.025 0.000 2.081 8 R HA -0.070 4.270 4.340 -0.001 0.000 0.235 8 R C 2.171 178.490 176.300 0.031 0.000 1.131 8 R CA 1.220 57.337 56.100 0.029 0.000 0.960 8 R CB -0.839 29.480 30.300 0.030 0.000 0.856 8 R HN 0.074 nan 8.270 nan 0.000 0.436 9 V N -0.020 119.914 119.914 0.033 0.000 2.287 9 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 9 V C 2.232 178.309 176.094 -0.029 0.000 1.053 9 V CA 1.903 64.228 62.300 0.041 0.000 1.027 9 V CB -0.481 31.385 31.823 0.072 0.000 0.646 9 V HN 0.104 nan 8.190 nan 0.000 0.447 10 V N 0.052 119.931 119.914 -0.059 0.000 2.469 10 V HA -0.260 3.859 4.120 -0.001 0.000 0.251 10 V C 2.492 178.577 176.094 -0.015 0.000 1.064 10 V CA 2.197 64.440 62.300 -0.095 0.000 1.066 10 V CB -0.909 30.889 31.823 -0.042 0.000 0.667 10 V HN 0.578 nan 8.190 nan 0.000 0.461 11 S N 0.120 115.831 115.700 0.019 0.000 2.368 11 S HA -0.231 4.239 4.470 -0.001 0.000 0.225 11 S C 1.798 176.418 174.600 0.034 0.000 1.030 11 S CA 1.639 59.862 58.200 0.038 0.000 0.999 11 S CB -0.329 62.892 63.200 0.036 0.000 0.844 11 S HN 0.750 nan 8.310 nan 0.000 0.459 12 E N 0.436 120.652 120.200 0.027 0.000 2.482 12 E HA 0.099 4.449 4.350 -0.001 0.000 0.196 12 E C -0.133 176.482 176.600 0.025 0.000 1.047 12 E CA 0.221 56.645 56.400 0.039 0.000 0.869 12 E CB -0.072 29.666 29.700 0.063 0.000 0.836 12 E HN 0.499 nan 8.360 nan 0.000 0.520 13 I N 3.750 124.301 120.570 -0.032 0.000 2.325 13 I HA 0.136 4.306 4.170 -0.001 0.000 0.291 13 I C -2.035 174.079 176.117 -0.006 0.000 1.019 13 I CA -2.435 58.801 61.300 -0.107 0.000 1.302 13 I CB 0.705 38.449 38.000 -0.426 0.000 1.401 13 I HN -0.206 nan 8.210 nan 0.000 0.485 14 P HA 0.030 nan 4.420 nan 0.000 0.267 14 P C -0.247 177.141 177.300 0.147 0.000 1.209 14 P CA -0.077 63.069 63.100 0.077 0.000 0.763 14 P CB 0.867 32.605 31.700 0.064 0.000 0.816 15 V N 2.922 122.924 119.914 0.147 0.000 3.003 15 V HA 0.267 4.386 4.120 -0.001 0.000 0.305 15 V C 0.261 176.404 176.094 0.081 0.000 1.078 15 V CA -0.692 61.694 62.300 0.143 0.000 1.083 15 V CB 0.287 32.143 31.823 0.054 0.000 1.039 15 V HN 0.233 nan 8.190 nan 0.000 0.481 16 L N 3.063 124.313 121.223 0.045 0.000 2.379 16 L HA 0.568 4.907 4.340 -0.001 0.000 0.269 16 L C 0.743 177.601 176.870 -0.019 0.000 1.084 16 L CA -0.012 54.840 54.840 0.020 0.000 0.802 16 L CB 1.041 43.111 42.059 0.018 0.000 1.175 16 L HN 0.820 nan 8.230 nan 0.000 0.448 17 K N 1.044 121.439 120.400 -0.008 0.000 2.826 17 K HA 0.250 4.570 4.320 -0.001 0.000 0.206 17 K C -0.822 175.773 176.600 -0.009 0.000 1.116 17 K CA 0.032 56.309 56.287 -0.017 0.000 1.045 17 K CB 0.873 33.368 32.500 -0.008 0.000 0.758 17 K HN 0.616 nan 8.250 nan 0.000 0.465 18 T N 0.584 115.136 114.554 -0.003 0.000 3.050 18 T HA 0.175 4.525 4.350 -0.001 0.000 0.310 18 T C -0.717 173.999 174.700 0.027 0.000 0.978 18 T CA -0.546 61.565 62.100 0.018 0.000 1.013 18 T CB 1.084 69.974 68.868 0.037 0.000 1.000 18 T HN 0.125 nan 8.240 nan 0.000 0.447 19 N N 2.412 121.123 118.700 0.019 0.000 2.482 19 N HA 0.546 5.285 4.740 -0.001 0.000 0.242 19 N C -0.542 175.013 175.510 0.076 0.000 1.100 19 N CA -0.222 52.840 53.050 0.019 0.000 0.946 19 N CB 0.175 38.656 38.487 -0.010 0.000 1.227 19 N HN 0.797 nan 8.380 nan 0.000 0.508 20 A N 1.877 124.786 122.820 0.148 0.000 2.594 20 A HA 0.741 5.060 4.320 -0.001 0.000 0.295 20 A C -0.218 177.586 177.584 0.368 0.000 1.071 20 A CA -0.709 51.468 52.037 0.232 0.000 0.685 20 A CB 1.260 20.426 19.000 0.276 0.000 1.285 20 A HN 0.564 nan 8.150 nan 0.000 0.405 21 G N -0.176 108.777 108.800 0.256 0.000 2.552 21 G HA2 0.668 4.627 3.960 -0.001 0.000 0.324 21 G HA3 0.668 4.627 3.960 -0.001 0.000 0.324 21 G C -2.027 172.689 174.900 -0.306 0.000 1.217 21 G CA -1.574 43.597 45.100 0.118 0.000 0.989 21 G HN 0.457 nan 8.290 nan 0.000 0.490 22 P HA -0.002 nan 4.420 nan 0.000 0.274 22 P C 0.499 177.344 177.300 -0.759 0.000 1.370 22 P CA 0.602 62.645 63.100 -1.761 0.000 0.760 22 P CB 0.241 31.235 31.700 -1.177 0.000 1.308 23 R N -0.565 119.725 120.500 -0.350 0.000 2.539 23 R HA 0.106 4.445 4.340 -0.001 0.000 0.342 23 R C 0.107 176.397 176.300 -0.016 0.000 0.941 23 R CA -0.039 55.975 56.100 -0.143 0.000 1.146 23 R CB 0.439 30.677 30.300 -0.103 0.000 1.541 23 R HN -0.165 nan 8.270 nan 0.000 0.525 24 D N 1.455 121.888 120.400 0.055 0.000 2.413 24 D HA 0.090 4.729 4.640 -0.001 0.000 0.237 24 D C 0.511 176.913 176.300 0.170 0.000 1.171 24 D CA 0.006 54.081 54.000 0.125 0.000 0.839 24 D CB 0.172 41.072 40.800 0.167 0.000 0.950 24 D HN 0.170 nan 8.370 nan 0.000 0.499 25 R N 0.166 120.762 120.500 0.159 0.000 3.691 25 R HA -0.380 3.959 4.340 -0.001 0.000 0.495 25 R C 1.664 178.085 176.300 0.202 0.000 0.244 25 R CA 2.129 58.328 56.100 0.165 0.000 1.515 25 R CB -1.114 29.248 30.300 0.103 0.000 0.879 25 R HN 0.156 nan 8.270 nan 0.000 0.595 26 E N 0.365 120.649 120.200 0.140 0.000 2.070 26 E HA -0.139 4.210 4.350 -0.001 0.000 0.197 26 E C 1.892 178.572 176.600 0.134 0.000 1.004 26 E CA 1.784 58.255 56.400 0.118 0.000 0.805 26 E CB -0.105 29.645 29.700 0.085 0.000 0.744 26 E HN 0.344 nan 8.360 nan 0.000 0.451 27 L N -0.072 121.244 121.223 0.154 0.000 2.156 27 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 27 L C 2.231 179.241 176.870 0.233 0.000 1.095 27 L CA 1.358 56.294 54.840 0.159 0.000 0.770 27 L CB -1.339 40.807 42.059 0.145 0.000 0.914 27 L HN 0.528 nan 8.230 nan 0.000 0.439 28 W N 0.447 121.801 121.300 0.090 0.000 2.358 28 W HA -0.207 4.452 4.660 -0.001 0.000 0.303 28 W C 2.105 178.700 176.519 0.126 0.000 1.208 28 W CA 1.343 58.759 57.345 0.117 0.000 1.274 28 W CB 0.030 29.561 29.460 0.118 0.000 1.138 28 W HN -0.085 nan 8.180 nan 0.000 0.515 29 V N 1.293 121.253 119.914 0.075 0.000 2.255 29 V HA -0.395 3.725 4.120 -0.001 0.000 0.247 29 V C 2.569 178.620 176.094 -0.070 0.000 1.051 29 V CA 2.550 64.824 62.300 -0.044 0.000 1.018 29 V CB -1.288 30.573 31.823 0.062 0.000 0.641 29 V HN 0.294 nan 8.190 nan 0.000 0.445 30 Q N -0.151 119.648 119.800 -0.001 0.000 2.077 30 Q HA -0.331 4.009 4.340 -0.001 0.000 0.206 30 Q C 2.428 178.405 176.000 -0.038 0.000 0.989 30 Q CA 2.496 58.302 55.803 0.004 0.000 0.853 30 Q CB -0.137 28.622 28.738 0.033 0.000 0.907 30 Q HN 0.511 nan 8.270 nan 0.000 0.418 31 R N 0.225 120.684 120.500 -0.068 0.000 2.073 31 R HA -0.162 4.178 4.340 -0.001 0.000 0.234 31 R C 2.167 178.310 176.300 -0.262 0.000 1.134 31 R CA 1.348 57.383 56.100 -0.108 0.000 0.952 31 R CB -0.919 29.365 30.300 -0.027 0.000 0.850 31 R HN 0.349 nan 8.270 nan 0.000 0.433 32 L N 1.089 122.002 121.223 -0.517 0.000 2.013 32 L HA -0.185 4.154 4.340 -0.001 0.000 0.212 32 L C 1.801 178.562 176.870 -0.181 0.000 1.073 32 L CA 2.037 56.552 54.840 -0.540 0.000 0.753 32 L CB -0.523 41.200 42.059 -0.561 0.000 0.890 32 L HN 0.216 nan 8.230 nan 0.000 0.432 33 K N -0.761 119.655 120.400 0.027 0.000 2.057 33 K HA -0.198 4.122 4.320 -0.001 0.000 0.207 33 K C 1.973 178.644 176.600 0.118 0.000 1.049 33 K CA 1.746 58.146 56.287 0.188 0.000 0.931 33 K CB -0.242 32.320 32.500 0.104 0.000 0.714 33 K HN 0.415 nan 8.250 nan 0.000 0.440 34 E N 0.738 120.955 120.200 0.030 0.000 2.058 34 E HA -0.243 4.107 4.350 -0.001 0.000 0.194 34 E C 2.041 178.662 176.600 0.034 0.000 0.997 34 E CA 1.306 57.727 56.400 0.035 0.000 0.801 34 E CB 0.028 29.738 29.700 0.017 0.000 0.746 34 E HN 0.212 nan 8.360 nan 0.000 0.450 35 E N 0.044 120.218 120.200 -0.043 0.000 2.023 35 E HA -0.211 4.138 4.350 -0.001 0.000 0.196 35 E C 1.756 178.343 176.600 -0.021 0.000 1.003 35 E CA 1.441 57.791 56.400 -0.083 0.000 0.809 35 E CB -0.271 29.288 29.700 -0.235 0.000 0.755 35 E HN 0.308 nan 8.360 nan 0.000 0.449 36 Y N 0.716 121.090 120.300 0.124 0.000 2.165 36 Y HA -0.235 4.314 4.550 -0.001 0.000 0.286 36 Y C 2.498 178.451 175.900 0.088 0.000 1.155 36 Y CA 1.686 59.863 58.100 0.128 0.000 1.164 36 Y CB -0.624 37.891 38.460 0.091 0.000 0.978 36 Y HN 0.173 nan 8.280 nan 0.000 0.513 37 Q N -1.028 118.907 119.800 0.225 0.000 2.084 37 Q HA -0.194 4.146 4.340 -0.001 0.000 0.202 37 Q C 2.621 178.694 176.000 0.121 0.000 0.978 37 Q CA 1.764 57.654 55.803 0.143 0.000 0.844 37 Q CB -0.342 28.461 28.738 0.108 0.000 0.898 37 Q HN 0.337 nan 8.270 nan 0.000 0.426 38 S N 0.090 115.856 115.700 0.111 0.000 2.368 38 S HA -0.057 4.412 4.470 -0.001 0.000 0.224 38 S C 1.829 176.510 174.600 0.134 0.000 1.029 38 S CA 0.673 58.930 58.200 0.095 0.000 0.988 38 S CB -0.101 63.145 63.200 0.076 0.000 0.838 38 S HN 0.253 nan 8.310 nan 0.000 0.462 39 L N 1.282 122.604 121.223 0.165 0.000 1.994 39 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 39 L C 2.375 179.355 176.870 0.184 0.000 1.071 39 L CA 1.625 56.608 54.840 0.239 0.000 0.745 39 L CB -0.782 41.426 42.059 0.249 0.000 0.892 39 L HN 0.468 nan 8.230 nan 0.000 0.431 40 I N -2.209 118.442 120.570 0.135 0.000 2.208 40 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 40 I C 2.640 178.795 176.117 0.063 0.000 1.097 40 I CA 1.590 62.929 61.300 0.066 0.000 1.363 40 I CB -0.632 37.407 38.000 0.064 0.000 1.051 40 I HN 0.072 nan 8.210 nan 0.000 0.413 41 R N -0.071 120.488 120.500 0.099 0.000 2.081 41 R HA -0.208 4.132 4.340 -0.001 0.000 0.235 41 R C 2.454 178.846 176.300 0.154 0.000 1.131 41 R CA 2.246 58.407 56.100 0.101 0.000 0.960 41 R CB -1.011 29.347 30.300 0.096 0.000 0.856 41 R HN 0.620 nan 8.270 nan 0.000 0.436 42 Y N 1.247 121.569 120.300 0.038 0.000 2.128 42 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 42 Y C 2.262 178.205 175.900 0.072 0.000 1.154 42 Y CA 1.177 59.316 58.100 0.066 0.000 1.149 42 Y CB -0.004 38.513 38.460 0.095 0.000 0.976 42 Y HN -0.213 nan 8.280 nan 0.000 0.505 43 V N 0.824 120.676 119.914 -0.103 0.000 2.332 43 V HA -0.294 3.825 4.120 -0.001 0.000 0.248 43 V C 2.242 178.256 176.094 -0.133 0.000 1.055 43 V CA 2.121 64.238 62.300 -0.305 0.000 1.038 43 V CB -0.615 30.999 31.823 -0.349 0.000 0.651 43 V HN 0.438 nan 8.190 nan 0.000 0.450 44 E N 0.422 120.600 120.200 -0.036 0.000 2.077 44 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 44 E C 2.140 178.759 176.600 0.032 0.000 0.989 44 E CA 1.100 57.502 56.400 0.002 0.000 0.800 44 E CB -0.517 29.196 29.700 0.022 0.000 0.746 44 E HN 0.615 nan 8.360 nan 0.000 0.452 45 N N 1.428 120.172 118.700 0.073 0.000 2.120 45 N HA -0.121 4.618 4.740 -0.001 0.000 0.188 45 N C 1.488 177.058 175.510 0.099 0.000 1.024 45 N CA 0.771 53.884 53.050 0.104 0.000 0.852 45 N CB -0.471 38.117 38.487 0.167 0.000 1.003 45 N HN 0.165 nan 8.380 nan 0.000 0.424 46 N N 1.312 120.054 118.700 0.072 0.000 2.120 46 N HA -0.080 4.659 4.740 -0.001 0.000 0.188 46 N C 1.558 177.111 175.510 0.073 0.000 1.024 46 N CA 0.883 53.981 53.050 0.081 0.000 0.852 46 N CB -0.134 38.357 38.487 0.007 0.000 1.003 46 N HN 0.391 nan 8.380 nan 0.000 0.424 47 K N 0.615 121.036 120.400 0.035 0.000 2.057 47 K HA 0.027 4.346 4.320 -0.001 0.000 0.206 47 K C 1.449 178.081 176.600 0.053 0.000 1.050 47 K CA 0.797 57.112 56.287 0.047 0.000 0.935 47 K CB -0.080 32.434 32.500 0.023 0.000 0.715 47 K HN 0.185 nan 8.250 nan 0.000 0.439 48 N N 0.986 119.715 118.700 0.049 0.000 2.205 48 N HA -0.143 4.596 4.740 -0.001 0.000 0.186 48 N C 1.311 176.854 175.510 0.055 0.000 1.015 48 N CA 1.230 54.309 53.050 0.048 0.000 0.862 48 N CB -0.083 38.433 38.487 0.047 0.000 0.986 48 N HN 0.168 nan 8.380 nan 0.000 0.429 49 A N 0.348 123.209 122.820 0.069 0.000 2.379 49 A HA 0.081 4.400 4.320 -0.001 0.000 0.236 49 A C 0.131 177.759 177.584 0.073 0.000 1.272 49 A CA -0.086 51.993 52.037 0.071 0.000 0.886 49 A CB -0.080 18.971 19.000 0.086 0.000 0.962 49 A HN 0.164 nan 8.150 nan 0.000 0.504 50 D N -0.832 119.614 120.400 0.076 0.000 2.697 50 D HA -0.206 4.433 4.640 -0.001 0.000 0.238 50 D C -0.080 176.285 176.300 0.108 0.000 1.152 50 D CA 1.382 55.432 54.000 0.084 0.000 0.666 50 D CB -1.468 39.369 40.800 0.062 0.000 1.037 50 D HN 0.541 nan 8.370 nan 0.000 0.423 51 N N 0.498 119.283 118.700 0.141 0.000 2.475 51 N HA 0.082 4.821 4.740 -0.001 0.000 0.272 51 N C -1.289 174.392 175.510 0.285 0.000 1.482 51 N CA -0.479 52.683 53.050 0.188 0.000 0.863 51 N CB 0.527 39.109 38.487 0.158 0.000 1.400 51 N HN 0.126 nan 8.380 nan 0.000 0.489 52 D N 1.064 121.605 120.400 0.235 0.000 2.349 52 D HA -0.041 4.598 4.640 -0.001 0.000 0.266 52 D C 0.572 176.978 176.300 0.177 0.000 1.293 52 D CA 0.026 54.132 54.000 0.177 0.000 0.926 52 D CB 0.162 41.108 40.800 0.243 0.000 1.090 52 D HN 0.479 nan 8.370 nan 0.000 0.502 53 W N 4.990 126.045 121.300 -0.409 0.000 2.714 53 W HA 0.253 4.911 4.660 -0.003 0.000 0.353 53 W C -0.849 174.762 176.519 -1.513 0.000 0.999 53 W CA -0.798 55.891 57.345 -1.093 0.000 1.629 53 W CB -1.043 28.169 29.460 -0.414 0.000 1.106 53 W HN 0.192 nan 8.180 nan 0.000 0.545 54 F N 0.708 119.563 119.950 -1.825 0.000 2.741 54 F HA 0.799 5.325 4.527 -0.001 0.000 0.311 54 F C -1.110 174.395 175.800 -0.491 0.000 1.149 54 F CA -1.501 55.766 58.000 -1.222 0.000 0.930 54 F CB 0.768 38.997 39.000 -1.284 0.000 1.312 54 F HN -0.310 nan 8.300 nan 0.000 0.450 55 R N 2.166 122.535 120.500 -0.219 0.000 2.564 55 R HA 0.694 5.034 4.340 -0.001 0.000 0.284 55 R C -2.294 174.064 176.300 0.096 0.000 1.031 55 R CA -0.883 55.126 56.100 -0.151 0.000 0.904 55 R CB 2.224 32.569 30.300 0.075 0.000 1.199 55 R HN 0.855 nan 8.270 nan 0.000 0.443 56 L N 1.855 123.140 121.223 0.103 0.000 2.410 56 L HA 0.486 4.825 4.340 -0.001 0.000 0.270 56 L C -0.568 176.386 176.870 0.140 0.000 0.983 56 L CA -0.096 54.873 54.840 0.214 0.000 0.822 56 L CB 1.894 44.202 42.059 0.415 0.000 1.285 56 L HN 0.587 nan 8.230 nan 0.000 0.409 57 E N 1.542 121.675 120.200 -0.112 0.000 2.393 57 E HA 0.809 5.158 4.350 -0.001 0.000 0.265 57 E C -1.261 174.906 176.600 -0.722 0.000 0.941 57 E CA -0.818 55.378 56.400 -0.340 0.000 0.801 57 E CB 2.232 31.617 29.700 -0.524 0.000 1.313 57 E HN 0.597 nan 8.360 nan 0.000 0.435 58 S N -0.004 115.198 115.700 -0.829 0.000 2.732 58 S HA 0.461 4.931 4.470 -0.001 0.000 0.293 58 S C -0.567 173.758 174.600 -0.459 0.000 1.159 58 S CA -1.020 56.531 58.200 -1.081 0.000 0.847 58 S CB 1.047 62.949 63.200 -2.163 0.000 1.169 58 S HN 0.590 nan 8.310 nan 0.000 0.501 59 N N 0.584 119.112 118.700 -0.287 0.000 2.418 59 N HA 0.345 5.084 4.740 -0.001 0.000 0.283 59 N C 0.587 176.048 175.510 -0.082 0.000 1.267 59 N CA -0.699 52.319 53.050 -0.052 0.000 0.975 59 N CB -0.127 38.357 38.487 -0.005 0.000 1.167 59 N HN 0.739 nan 8.380 nan 0.000 0.581 60 K N -0.088 120.302 120.400 -0.017 0.000 2.044 60 K HA -0.184 4.136 4.320 -0.001 0.000 0.210 60 K C 1.392 178.025 176.600 0.054 0.000 1.049 60 K CA 2.051 58.342 56.287 0.007 0.000 0.927 60 K CB -0.197 32.313 32.500 0.018 0.000 0.713 60 K HN 0.634 nan 8.250 nan 0.000 0.443 61 E N -0.802 119.447 120.200 0.082 0.000 2.358 61 E HA 0.012 4.362 4.350 -0.001 0.000 0.195 61 E C 0.868 177.691 176.600 0.372 0.000 1.010 61 E CA 0.449 56.968 56.400 0.197 0.000 0.856 61 E CB 0.254 30.041 29.700 0.145 0.000 0.795 61 E HN 0.483 nan 8.360 nan 0.000 0.504 62 G N 1.562 110.456 108.800 0.158 0.000 2.149 62 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.235 62 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.235 62 G C 0.936 176.091 174.900 0.424 0.000 1.018 62 G CA 0.733 45.924 45.100 0.152 0.000 0.728 62 G HN 0.412 nan 8.290 nan 0.000 0.508 63 T N -3.357 111.304 114.554 0.177 0.000 3.014 63 T HA 0.474 4.824 4.350 -0.001 0.000 0.250 63 T C 0.902 175.685 174.700 0.139 0.000 1.060 63 T CA 0.490 62.692 62.100 0.170 0.000 1.040 63 T CB 0.624 69.516 68.868 0.039 0.000 0.971 63 T HN 0.357 nan 8.240 nan 0.000 0.497 64 R N 0.118 120.597 120.500 -0.034 0.000 2.561 64 R HA 0.621 4.960 4.340 -0.001 0.000 0.297 64 R C -1.978 174.155 176.300 -0.278 0.000 0.969 64 R CA -0.467 55.617 56.100 -0.026 0.000 0.879 64 R CB 1.260 31.570 30.300 0.017 0.000 1.178 64 R HN 0.315 nan 8.270 nan 0.000 0.445 65 W N 4.295 125.387 121.300 -0.347 0.000 2.736 65 W HA 0.588 5.247 4.660 -0.002 0.000 0.335 65 W C -0.720 175.587 176.519 -0.353 0.000 1.059 65 W CA -0.540 56.469 57.345 -0.560 0.000 1.226 65 W CB 1.080 29.838 29.460 -1.170 0.000 1.416 65 W HN 0.461 nan 8.180 nan 0.000 0.505 66 F N 0.452 120.381 119.950 -0.035 0.000 2.664 66 F HA 1.016 5.542 4.527 -0.001 0.000 0.317 66 F C 0.140 176.006 175.800 0.111 0.000 1.108 66 F CA -1.203 56.809 58.000 0.020 0.000 0.957 66 F CB 1.388 40.389 39.000 0.003 0.000 1.365 66 F HN 0.689 nan 8.300 nan 0.000 0.475 67 G N 0.726 109.714 108.800 0.313 0.000 2.360 67 G HA2 0.505 4.464 3.960 -0.001 0.000 0.276 67 G HA3 0.505 4.464 3.960 -0.001 0.000 0.276 67 G C -2.280 172.797 174.900 0.295 0.000 1.256 67 G CA -0.676 44.577 45.100 0.255 0.000 0.890 67 G HN 1.062 nan 8.290 nan 0.000 0.486 68 K N -1.880 118.705 120.400 0.309 0.000 2.555 68 K HA 0.751 5.071 4.320 -0.001 0.000 0.279 68 K C -0.738 176.101 176.600 0.398 0.000 0.986 68 K CA -0.664 55.842 56.287 0.366 0.000 0.880 68 K CB 1.749 34.471 32.500 0.370 0.000 1.474 68 K HN 1.629 nan 8.250 nan 0.000 0.433 69 C N -1.359 118.221 119.300 0.466 0.000 2.994 69 C HA 0.919 5.378 4.460 -0.001 0.000 0.304 69 C C -1.579 173.805 174.990 0.658 0.000 1.273 69 C CA -0.653 58.595 59.018 0.382 0.000 1.537 69 C CB -0.148 27.860 27.740 0.446 0.000 2.001 69 C HN 1.091 nan 8.230 nan 0.000 0.471 70 W N 0.112 121.749 121.300 0.561 0.000 3.083 70 W HA 0.733 5.392 4.660 -0.002 0.000 0.333 70 W C -1.855 175.026 176.519 0.603 0.000 1.217 70 W CA -1.407 56.259 57.345 0.536 0.000 1.170 70 W CB 0.763 30.431 29.460 0.346 0.000 1.437 70 W HN 0.930 nan 8.180 nan 0.000 0.557 71 Y N 2.594 123.289 120.300 0.658 0.000 2.386 71 Y HA 0.631 5.182 4.550 0.001 0.000 0.334 71 Y C -1.048 175.171 175.900 0.533 0.000 1.002 71 Y CA -1.632 56.745 58.100 0.462 0.000 1.068 71 Y CB 1.414 40.069 38.460 0.324 0.000 1.203 71 Y HN 0.504 nan 8.280 nan 0.000 0.443 72 I N 6.704 127.271 120.570 -0.005 0.000 2.315 72 I HA 0.223 4.392 4.170 -0.001 0.000 0.291 72 I C -0.708 175.350 176.117 -0.099 0.000 1.006 72 I CA -0.448 60.909 61.300 0.095 0.000 1.265 72 I CB 0.718 38.758 38.000 0.066 0.000 1.387 72 I HN 0.594 nan 8.210 nan 0.000 0.475 73 H N 7.471 126.641 119.070 0.167 0.000 2.800 73 H HA 0.155 4.711 4.556 0.000 0.000 0.322 73 H C -0.863 174.570 175.328 0.174 0.000 0.979 73 H CA -0.369 55.779 56.048 0.166 0.000 1.277 73 H CB 1.119 31.049 29.762 0.279 0.000 1.484 73 H HN 0.635 nan 8.280 nan 0.000 0.512 74 D N 6.744 127.047 120.400 -0.162 0.000 2.705 74 D HA -0.208 4.431 4.640 -0.001 0.000 0.240 74 D C 1.439 177.757 176.300 0.029 0.000 1.137 74 D CA 1.150 55.119 54.000 -0.051 0.000 0.677 74 D CB -1.083 39.742 40.800 0.040 0.000 1.049 74 D HN 0.847 nan 8.370 nan 0.000 0.427 75 L N -4.409 116.821 121.223 0.012 0.000 4.733 75 L HA -0.329 4.011 4.340 -0.001 0.000 0.388 75 L C 1.095 177.980 176.870 0.025 0.000 0.773 75 L CA 1.309 56.157 54.840 0.013 0.000 2.353 75 L CB -1.233 40.822 42.059 -0.008 0.000 1.139 75 L HN 0.307 nan 8.230 nan 0.000 0.635 76 L N 1.335 122.591 121.223 0.055 0.000 2.439 76 L HA 0.192 4.531 4.340 -0.001 0.000 0.269 76 L C 0.708 177.658 176.870 0.133 0.000 1.179 76 L CA 0.417 55.225 54.840 -0.054 0.000 0.828 76 L CB 0.727 42.646 42.059 -0.234 0.000 1.106 76 L HN 0.043 nan 8.230 nan 0.000 0.467 77 K N 2.490 122.928 120.400 0.064 0.000 2.265 77 K HA 0.344 4.663 4.320 -0.001 0.000 0.267 77 K C -1.654 175.093 176.600 0.246 0.000 0.994 77 K CA -0.498 55.932 56.287 0.238 0.000 0.860 77 K CB 0.750 33.311 32.500 0.101 0.000 1.099 77 K HN 0.326 nan 8.250 nan 0.000 0.448 78 Y N 2.356 122.892 120.300 0.394 0.000 2.356 78 Y HA 0.217 4.766 4.550 -0.001 0.000 0.334 78 Y C 0.110 176.101 175.900 0.152 0.000 0.958 78 Y CA -0.682 57.567 58.100 0.249 0.000 1.196 78 Y CB 1.546 40.291 38.460 0.475 0.000 1.137 78 Y HN 0.563 nan 8.280 nan 0.000 0.485 79 E N 3.156 123.300 120.200 -0.093 0.000 2.214 79 E HA 0.594 4.944 4.350 -0.001 0.000 0.274 79 E C -1.702 174.607 176.600 -0.484 0.000 0.977 79 E CA -0.606 55.800 56.400 0.009 0.000 0.827 79 E CB 0.991 30.719 29.700 0.046 0.000 1.130 79 E HN 0.461 nan 8.360 nan 0.000 0.394 80 F N 1.586 121.732 119.950 0.327 0.000 2.581 80 F HA 0.252 4.779 4.527 -0.001 0.000 0.311 80 F C -0.195 175.746 175.800 0.236 0.000 1.113 80 F CA -1.073 57.078 58.000 0.252 0.000 0.935 80 F CB 1.610 40.762 39.000 0.253 0.000 1.232 80 F HN 0.250 nan 8.300 nan 0.000 0.445 81 D N 4.098 124.696 120.400 0.330 0.000 2.382 81 D HA 0.433 5.072 4.640 -0.001 0.000 0.245 81 D C -0.122 176.338 176.300 0.266 0.000 1.120 81 D CA 0.392 54.552 54.000 0.267 0.000 0.890 81 D CB 1.512 42.428 40.800 0.192 0.000 1.201 81 D HN 0.540 nan 8.370 nan 0.000 0.433 82 I N -1.861 118.867 120.570 0.263 0.000 2.934 82 I HA 0.646 4.815 4.170 -0.001 0.000 0.306 82 I C -0.698 175.571 176.117 0.255 0.000 1.110 82 I CA -0.868 60.578 61.300 0.243 0.000 1.019 82 I CB 2.687 40.840 38.000 0.254 0.000 1.227 82 I HN 0.325 nan 8.210 nan 0.000 0.434 83 E N 3.346 123.701 120.200 0.258 0.000 2.416 83 E HA 0.655 5.005 4.350 -0.001 0.000 0.280 83 E C -1.729 175.059 176.600 0.312 0.000 1.055 83 E CA -0.797 55.731 56.400 0.213 0.000 0.825 83 E CB 2.519 32.319 29.700 0.168 0.000 1.312 83 E HN 0.777 nan 8.360 nan 0.000 0.452 84 F N -1.335 118.705 119.950 0.150 0.000 2.765 84 F HA 0.517 5.043 4.527 -0.001 0.000 0.313 84 F C -2.134 173.758 175.800 0.153 0.000 1.136 84 F CA -1.121 56.931 58.000 0.086 0.000 0.952 84 F CB 1.013 40.011 39.000 -0.003 0.000 1.268 84 F HN 0.194 nan 8.300 nan 0.000 0.441 85 D N 2.607 123.175 120.400 0.280 0.000 2.248 85 D HA 0.434 5.073 4.640 -0.001 0.000 0.246 85 D C -0.181 176.256 176.300 0.229 0.000 1.027 85 D CA -0.253 53.870 54.000 0.205 0.000 0.853 85 D CB 2.531 43.396 40.800 0.109 0.000 1.243 85 D HN 0.458 nan 8.370 nan 0.000 0.462 86 I N 2.952 123.640 120.570 0.197 0.000 2.436 86 I HA 0.148 4.318 4.170 -0.001 0.000 0.289 86 I C -1.973 174.163 176.117 0.031 0.000 1.083 86 I CA -1.748 59.596 61.300 0.073 0.000 1.372 86 I CB -0.252 37.790 38.000 0.070 0.000 1.408 86 I HN -0.037 nan 8.210 nan 0.000 0.516 87 P HA 0.109 nan 4.420 nan 0.000 0.272 87 P C 1.089 178.416 177.300 0.046 0.000 1.223 87 P CA -0.369 62.759 63.100 0.048 0.000 0.784 87 P CB 0.980 32.718 31.700 0.063 0.000 0.923 88 I N 2.058 122.632 120.570 0.007 0.000 2.567 88 I HA -0.174 3.995 4.170 -0.001 0.000 0.257 88 I C 1.356 177.487 176.117 0.023 0.000 1.184 88 I CA 1.925 63.214 61.300 -0.019 0.000 1.451 88 I CB -0.781 37.204 38.000 -0.024 0.000 1.089 88 I HN 0.349 nan 8.210 nan 0.000 0.441 89 T N -2.518 112.071 114.554 0.058 0.000 3.144 89 T HA 0.030 4.379 4.350 -0.001 0.000 0.249 89 T C 0.603 175.379 174.700 0.126 0.000 1.089 89 T CA -0.273 61.868 62.100 0.069 0.000 0.989 89 T CB -0.883 68.012 68.868 0.045 0.000 0.992 89 T HN 0.250 nan 8.240 nan 0.000 0.540 90 Y N 4.034 124.364 120.300 0.051 0.000 2.457 90 Y HA 0.250 4.799 4.550 -0.001 0.000 0.341 90 Y C -1.539 174.462 175.900 0.168 0.000 1.240 90 Y CA -1.931 56.249 58.100 0.134 0.000 1.437 90 Y CB 1.140 39.690 38.460 0.151 0.000 1.328 90 Y HN -0.061 nan 8.280 nan 0.000 0.588 91 P HA -0.011 nan 4.420 nan 0.000 0.249 91 P C 0.546 177.752 177.300 -0.156 0.000 1.229 91 P CA 0.858 63.358 63.100 -1.000 0.000 0.788 91 P CB 0.164 31.386 31.700 -0.796 0.000 1.072 92 T N -1.049 113.497 114.554 -0.013 0.000 3.035 92 T HA -0.000 4.349 4.350 -0.001 0.000 0.268 92 T C 0.717 175.524 174.700 0.178 0.000 1.109 92 T CA 1.187 63.344 62.100 0.095 0.000 1.119 92 T CB -0.391 68.500 68.868 0.039 0.000 0.900 92 T HN 0.164 nan 8.240 nan 0.000 0.503 93 T N 2.374 117.017 114.554 0.148 0.000 2.833 93 T HA 0.660 5.010 4.350 -0.001 0.000 0.297 93 T C -0.037 174.687 174.700 0.041 0.000 1.015 93 T CA -0.806 61.331 62.100 0.061 0.000 0.963 93 T CB 1.351 70.254 68.868 0.059 0.000 0.955 93 T HN 0.268 nan 8.240 nan 0.000 0.449 94 A N 5.430 127.990 122.820 -0.433 0.000 2.483 94 A HA 0.551 4.871 4.320 -0.001 0.000 0.238 94 A C -2.183 175.215 177.584 -0.310 0.000 1.070 94 A CA -0.886 50.708 52.037 -0.739 0.000 0.770 94 A CB -0.289 17.745 19.000 -1.611 0.000 1.008 94 A HN 0.474 nan 8.150 nan 0.000 0.497 95 P HA 0.272 nan 4.420 nan 0.000 0.275 95 P C -0.632 176.491 177.300 -0.296 0.000 1.266 95 P CA -0.341 62.618 63.100 -0.234 0.000 0.793 95 P CB 0.499 32.022 31.700 -0.295 0.000 1.074 96 E N 0.452 120.544 120.200 -0.180 0.000 2.055 96 E HA 0.270 4.619 4.350 -0.001 0.000 0.274 96 E C -0.272 176.242 176.600 -0.143 0.000 0.949 96 E CA -0.372 55.920 56.400 -0.180 0.000 0.775 96 E CB 0.180 29.804 29.700 -0.127 0.000 1.097 96 E HN 0.312 nan 8.360 nan 0.000 0.404 97 I N 2.403 122.815 120.570 -0.263 0.000 2.692 97 I HA 0.209 4.379 4.170 -0.001 0.000 0.284 97 I C 0.308 176.347 176.117 -0.130 0.000 1.159 97 I CA 0.148 61.328 61.300 -0.201 0.000 1.423 97 I CB 0.792 38.601 38.000 -0.318 0.000 1.380 97 I HN 0.448 nan 8.210 nan 0.000 0.580 98 A N 5.470 128.278 122.820 -0.020 0.000 2.488 98 A HA 0.598 4.918 4.320 -0.001 0.000 0.298 98 A C -1.120 176.463 177.584 -0.002 0.000 1.044 98 A CA -0.481 51.531 52.037 -0.043 0.000 0.693 98 A CB 1.981 20.992 19.000 0.019 0.000 1.272 98 A HN 0.475 nan 8.150 nan 0.000 0.402 99 V N 5.422 125.302 119.914 -0.057 0.000 2.289 99 V HA 0.400 4.519 4.120 -0.001 0.000 0.272 99 V C -1.954 174.174 176.094 0.057 0.000 1.026 99 V CA -1.788 60.529 62.300 0.029 0.000 0.807 99 V CB 1.268 33.083 31.823 -0.014 0.000 1.044 99 V HN 0.694 nan 8.190 nan 0.000 0.443 100 P HA -0.220 nan 4.420 nan 0.000 0.217 100 P C 1.424 178.786 177.300 0.104 0.000 1.158 100 P CA 1.846 64.997 63.100 0.085 0.000 0.887 100 P CB 0.336 32.089 31.700 0.088 0.000 0.792 101 E N -0.911 119.383 120.200 0.156 0.000 2.130 101 E HA -0.165 4.184 4.350 -0.001 0.000 0.196 101 E C 1.731 178.436 176.600 0.174 0.000 0.998 101 E CA 0.915 57.429 56.400 0.190 0.000 0.806 101 E CB -0.523 29.364 29.700 0.312 0.000 0.738 101 E HN 0.301 nan 8.360 nan 0.000 0.459 102 L N 0.888 122.200 121.223 0.148 0.000 2.558 102 L HA 0.035 4.374 4.340 -0.001 0.000 0.225 102 L C 0.734 177.653 176.870 0.081 0.000 1.128 102 L CA -0.381 54.524 54.840 0.108 0.000 0.868 102 L CB -0.150 41.958 42.059 0.082 0.000 1.006 102 L HN 0.024 nan 8.230 nan 0.000 0.454 103 D N 1.682 122.122 120.400 0.068 0.000 2.658 103 D HA -0.007 4.632 4.640 -0.001 0.000 0.230 103 D C 1.243 177.573 176.300 0.051 0.000 1.118 103 D CA 1.363 55.394 54.000 0.052 0.000 0.848 103 D CB 0.598 41.427 40.800 0.049 0.000 1.160 103 D HN 0.344 nan 8.370 nan 0.000 0.497 104 G N 3.919 112.745 108.800 0.043 0.000 2.221 104 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.265 104 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.265 104 G C 0.712 175.632 174.900 0.034 0.000 1.041 104 G CA 0.636 45.757 45.100 0.035 0.000 0.807 104 G HN 0.630 nan 8.290 nan 0.000 0.502 105 K N -0.896 119.528 120.400 0.041 0.000 2.483 105 K HA 0.305 4.625 4.320 -0.001 0.000 0.206 105 K C 0.292 176.903 176.600 0.018 0.000 1.086 105 K CA 0.529 56.835 56.287 0.033 0.000 1.052 105 K CB 1.460 33.989 32.500 0.047 0.000 0.904 105 K HN 0.392 nan 8.250 nan 0.000 0.557 106 T N -0.965 113.604 114.554 0.025 0.000 3.798 106 T HA 0.337 4.687 4.350 -0.001 0.000 0.339 106 T C 0.593 175.301 174.700 0.013 0.000 0.967 106 T CA 0.003 62.108 62.100 0.008 0.000 1.046 106 T CB 1.242 70.120 68.868 0.016 0.000 1.092 106 T HN 0.085 nan 8.240 nan 0.000 0.465 107 A N 5.039 127.849 122.820 -0.018 0.000 1.929 107 A HA -0.077 4.243 4.320 -0.001 0.000 0.221 107 A C 1.293 178.853 177.584 -0.041 0.000 1.211 107 A CA 1.611 53.627 52.037 -0.034 0.000 0.657 107 A CB -0.655 18.319 19.000 -0.044 0.000 0.827 107 A HN 0.825 nan 8.150 nan 0.000 0.462 111 R N 0.601 121.238 120.500 0.230 0.000 2.590 111 R HA 0.428 4.768 4.340 -0.001 0.000 0.274 111 R C 0.877 177.220 176.300 0.072 0.000 1.061 111 R CA 1.350 57.516 56.100 0.110 0.000 1.081 111 R CB -0.016 30.337 30.300 0.089 0.000 0.984 111 R HN 0.978 nan 8.270 nan 0.000 0.448 112 G N 1.389 110.218 108.800 0.049 0.000 2.162 112 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.260 112 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.260 112 G C 0.829 175.747 174.900 0.030 0.000 0.976 112 G CA 0.500 45.621 45.100 0.035 0.000 0.655 112 G HN 1.473 nan 8.290 nan 0.000 0.533 113 G N -1.056 107.762 108.800 0.030 0.000 2.141 113 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.242 113 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.242 113 G C 0.275 175.145 174.900 -0.050 0.000 0.982 113 G CA 0.931 46.030 45.100 -0.002 0.000 0.662 113 G HN 0.966 nan 8.290 nan 0.000 0.527 114 K N 0.506 120.902 120.400 -0.007 0.000 2.350 114 K HA 0.347 4.666 4.320 -0.001 0.000 0.279 114 K C 0.995 177.548 176.600 -0.078 0.000 1.027 114 K CA -0.510 55.753 56.287 -0.040 0.000 0.969 114 K CB 0.764 33.258 32.500 -0.011 0.000 0.954 114 K HN 0.123 nan 8.250 nan 0.000 0.474 115 I N 2.598 123.005 120.570 -0.272 0.000 2.779 115 I HA -0.000 4.169 4.170 -0.001 0.000 0.285 115 I C 0.618 176.632 176.117 -0.171 0.000 1.134 115 I CA -0.535 60.465 61.300 -0.500 0.000 1.398 115 I CB 0.447 37.949 38.000 -0.829 0.000 1.404 115 I HN 0.738 nan 8.210 nan 0.000 0.587 116 C N 5.781 125.011 119.300 -0.116 0.000 2.455 116 C HA 0.565 5.025 4.460 -0.001 0.000 0.321 116 C C -0.028 174.997 174.990 0.058 0.000 1.102 116 C CA -1.170 57.877 59.018 0.047 0.000 1.413 116 C CB -0.196 27.505 27.740 -0.065 0.000 1.952 116 C HN 0.469 nan 8.230 nan 0.000 0.428 117 L N 2.826 124.028 121.223 -0.035 0.000 2.464 117 L HA 0.453 4.792 4.340 -0.001 0.000 0.224 117 L C 1.450 178.366 176.870 0.077 0.000 1.219 117 L CA 0.757 55.584 54.840 -0.021 0.000 0.831 117 L CB 0.111 41.981 42.059 -0.315 0.000 1.284 117 L HN 0.871 nan 8.230 nan 0.000 0.522 118 T N -2.365 112.268 114.554 0.131 0.000 2.899 118 T HA 0.128 4.477 4.350 -0.001 0.000 0.295 118 T C 0.676 175.475 174.700 0.166 0.000 1.033 118 T CA -0.509 61.694 62.100 0.172 0.000 1.084 118 T CB 0.275 69.307 68.868 0.274 0.000 0.979 118 T HN 0.495 nan 8.240 nan 0.000 0.532 119 D N -0.128 120.286 120.400 0.023 0.000 2.265 119 D HA -0.120 4.519 4.640 -0.001 0.000 0.208 119 D C 1.098 177.315 176.300 -0.138 0.000 0.977 119 D CA 1.156 55.096 54.000 -0.101 0.000 0.871 119 D CB -0.542 40.111 40.800 -0.244 0.000 0.925 119 D HN 0.793 nan 8.370 nan 0.000 0.485 120 H N -1.659 117.488 119.070 0.129 0.000 2.547 120 H HA 0.166 4.722 4.556 -0.001 0.000 0.266 120 H C 1.083 176.504 175.328 0.154 0.000 0.988 120 H CA 0.086 56.202 56.048 0.113 0.000 1.147 120 H CB -0.169 29.647 29.762 0.089 0.000 1.365 120 H HN 0.184 nan 8.280 nan 0.000 0.589 121 F N 1.887 121.927 119.950 0.151 0.000 2.092 121 F HA -0.012 4.514 4.527 -0.001 0.000 0.286 121 F C 2.325 178.224 175.800 0.166 0.000 1.116 121 F CA 0.954 59.050 58.000 0.159 0.000 1.185 121 F CB -0.119 38.954 39.000 0.122 0.000 1.034 121 F HN -0.144 nan 8.300 nan 0.000 0.479 122 K N 1.118 121.597 120.400 0.132 0.000 2.071 122 K HA -0.198 4.122 4.320 -0.001 0.000 0.217 122 K C -0.783 175.784 176.600 -0.054 0.000 1.054 122 K CA 2.576 58.866 56.287 0.005 0.000 0.937 122 K CB -1.840 30.724 32.500 0.107 0.000 0.719 122 K HN 0.204 nan 8.250 nan 0.000 0.454 123 P HA -0.131 nan 4.420 nan 0.000 0.215 123 P C 1.379 178.646 177.300 -0.054 0.000 1.153 123 P CA 1.089 64.177 63.100 -0.020 0.000 0.853 123 P CB -0.092 31.608 31.700 0.001 0.000 0.788 124 L N -1.010 120.174 121.223 -0.066 0.000 2.042 124 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 124 L C 2.149 178.932 176.870 -0.145 0.000 1.076 124 L CA 1.805 56.598 54.840 -0.077 0.000 0.749 124 L CB -1.438 40.619 42.059 -0.003 0.000 0.893 124 L HN 0.091 nan 8.230 nan 0.000 0.432 125 W N 0.528 121.607 121.300 -0.370 0.000 2.378 125 W HA -0.196 4.463 4.660 -0.001 0.000 0.313 125 W C 2.328 178.677 176.519 -0.283 0.000 1.197 125 W CA 2.290 59.450 57.345 -0.309 0.000 1.304 125 W CB -0.625 28.575 29.460 -0.433 0.000 1.148 125 W HN 0.366 nan 8.180 nan 0.000 0.494 126 A N 2.012 124.881 122.820 0.081 0.000 1.917 126 A HA -0.273 4.046 4.320 -0.001 0.000 0.219 126 A C 2.029 179.525 177.584 -0.147 0.000 1.182 126 A CA 2.449 54.494 52.037 0.014 0.000 0.633 126 A CB -1.077 17.938 19.000 0.025 0.000 0.819 126 A HN 0.539 nan 8.150 nan 0.000 0.448 127 R N -1.033 119.351 120.500 -0.192 0.000 2.323 127 R HA 0.127 4.467 4.340 -0.001 0.000 0.198 127 R C 0.580 176.668 176.300 -0.354 0.000 0.988 127 R CA 1.032 56.999 56.100 -0.221 0.000 1.041 127 R CB -0.324 29.874 30.300 -0.170 0.000 0.926 127 R HN 0.426 nan 8.270 nan 0.000 0.476 128 N N 0.676 119.043 118.700 -0.555 0.000 2.197 128 N HA 0.077 4.816 4.740 -0.001 0.000 0.201 128 N C -0.231 174.864 175.510 -0.692 0.000 1.148 128 N CA -0.017 52.553 53.050 -0.801 0.000 0.883 128 N CB 0.972 38.486 38.487 -1.620 0.000 1.012 128 N HN -0.067 nan 8.380 nan 0.000 0.507 129 V N 4.030 123.619 119.914 -0.541 0.000 2.752 129 V HA -0.026 4.093 4.120 -0.001 0.000 0.306 129 V C -1.194 174.723 176.094 -0.295 0.000 1.099 129 V CA 0.105 62.164 62.300 -0.403 0.000 1.240 129 V CB 0.738 32.424 31.823 -0.229 0.000 0.887 129 V HN 0.225 nan 8.190 nan 0.000 0.499 130 P HA 0.216 nan 4.420 nan 0.000 0.266 130 P C 0.822 177.944 177.300 -0.297 0.000 1.561 130 P CA -0.248 62.689 63.100 -0.272 0.000 1.089 130 P CB 0.420 32.021 31.700 -0.165 0.000 1.534 131 K N -0.479 119.710 120.400 -0.352 0.000 2.152 131 K HA -0.037 4.283 4.320 -0.001 0.000 0.206 131 K C 0.607 177.007 176.600 -0.333 0.000 1.048 131 K CA 0.871 56.975 56.287 -0.306 0.000 0.933 131 K CB -0.194 32.108 32.500 -0.329 0.000 0.721 131 K HN 0.147 nan 8.250 nan 0.000 0.447 132 F N 0.396 119.854 119.950 -0.821 0.000 2.399 132 F HA 0.314 4.841 4.527 -0.000 0.000 0.342 132 F C 1.158 176.584 175.800 -0.623 0.000 1.106 132 F CA -1.077 56.212 58.000 -1.185 0.000 1.196 132 F CB 0.962 39.086 39.000 -1.461 0.000 1.163 132 F HN -0.031 nan 8.300 nan 0.000 0.547 133 G N 2.227 111.090 108.800 0.106 0.000 3.251 133 G HA2 0.457 4.417 3.960 -0.001 0.000 0.248 133 G HA3 0.457 4.417 3.960 -0.001 0.000 0.248 133 G C 0.634 175.786 174.900 0.419 0.000 1.320 133 G CA -0.756 44.545 45.100 0.335 0.000 0.982 133 G HN 0.522 nan 8.290 nan 0.000 0.575 134 L N 0.260 121.629 121.223 0.243 0.000 2.042 134 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 134 L C 3.354 180.229 176.870 0.008 0.000 1.076 134 L CA 1.688 56.548 54.840 0.033 0.000 0.749 134 L CB -0.618 41.287 42.059 -0.257 0.000 0.893 134 L HN 0.594 nan 8.230 nan 0.000 0.432 135 A N -0.098 122.721 122.820 -0.002 0.000 1.917 135 A HA -0.279 4.040 4.320 -0.001 0.000 0.219 135 A C 1.945 179.318 177.584 -0.350 0.000 1.182 135 A CA 2.137 54.114 52.037 -0.100 0.000 0.633 135 A CB -0.900 18.007 19.000 -0.155 0.000 0.819 135 A HN 0.483 nan 8.150 nan 0.000 0.448 136 H N -1.058 117.872 119.070 -0.233 0.000 2.321 136 H HA 0.080 4.635 4.556 -0.000 0.000 0.300 136 H C 1.164 176.439 175.328 -0.089 0.000 1.087 136 H CA 0.942 56.763 56.048 -0.377 0.000 1.319 136 H CB -0.500 28.808 29.762 -0.755 0.000 1.379 136 H HN 0.489 nan 8.280 nan 0.000 0.501 140 L N 0.258 121.505 121.223 0.040 0.000 2.477 140 L HA 0.295 4.634 4.340 -0.001 0.000 0.220 140 L C 2.161 179.100 176.870 0.115 0.000 1.106 140 L CA 0.901 55.827 54.840 0.143 0.000 0.851 140 L CB 0.107 42.344 42.059 0.297 0.000 0.994 140 L HN 0.518 nan 8.230 nan 0.000 0.462 141 G N -0.318 108.486 108.800 0.007 0.000 2.600 141 G HA2 0.015 3.974 3.960 -0.001 0.000 0.225 141 G HA3 0.015 3.974 3.960 -0.001 0.000 0.225 141 G C 1.246 176.095 174.900 -0.085 0.000 1.623 141 G CA -0.215 44.766 45.100 -0.198 0.000 0.903 141 G HN -0.009 nan 8.290 nan 0.000 0.574 142 L N 0.917 122.106 121.223 -0.058 0.000 1.978 142 L HA -0.133 4.206 4.340 -0.001 0.000 0.218 142 L C 3.058 179.954 176.870 0.043 0.000 1.075 142 L CA 1.908 56.774 54.840 0.044 0.000 0.767 142 L CB -0.843 41.313 42.059 0.161 0.000 0.890 142 L HN 0.422 nan 8.230 nan 0.000 0.434 143 G N 0.087 108.815 108.800 -0.119 0.000 2.764 143 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.219 143 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.219 143 G C -0.804 173.914 174.900 -0.303 0.000 1.259 143 G CA 1.303 46.065 45.100 -0.564 0.000 0.793 143 G HN 0.349 nan 8.290 nan 0.000 0.633 144 P HA -0.128 nan 4.420 nan 0.000 0.216 144 P C 1.338 178.583 177.300 -0.092 0.000 1.150 144 P CA 1.255 64.296 63.100 -0.100 0.000 0.837 144 P CB -0.105 31.575 31.700 -0.034 0.000 0.786 145 W N 0.325 121.515 121.300 -0.182 0.000 2.332 145 W HA -0.180 4.480 4.660 -0.001 0.000 0.321 145 W C 2.041 178.432 176.519 -0.214 0.000 1.219 145 W CA 1.503 58.742 57.345 -0.177 0.000 1.277 145 W CB -0.964 28.395 29.460 -0.167 0.000 1.161 145 W HN -0.219 nan 8.180 nan 0.000 0.476 146 L N 0.339 121.609 121.223 0.079 0.000 2.079 146 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 146 L C 2.685 179.314 176.870 -0.402 0.000 1.081 146 L CA 1.369 56.145 54.840 -0.106 0.000 0.752 146 L CB -1.341 40.734 42.059 0.026 0.000 0.896 146 L HN 0.132 nan 8.230 nan 0.000 0.433 147 A N -0.555 122.084 122.820 -0.303 0.000 1.940 147 A HA -0.151 4.168 4.320 -0.001 0.000 0.219 147 A C 2.295 179.672 177.584 -0.344 0.000 1.176 147 A CA 1.989 53.875 52.037 -0.252 0.000 0.631 147 A CB -0.649 18.275 19.000 -0.126 0.000 0.814 147 A HN 0.223 nan 8.150 nan 0.000 0.446 148 V N -0.317 119.369 119.914 -0.380 0.000 2.379 148 V HA -0.087 4.032 4.120 -0.001 0.000 0.243 148 V C 2.500 178.296 176.094 -0.496 0.000 1.035 148 V CA 1.703 63.774 62.300 -0.382 0.000 1.035 148 V CB -0.563 31.046 31.823 -0.357 0.000 0.673 148 V HN 0.473 nan 8.190 nan 0.000 0.457 149 E N 0.229 119.992 120.200 -0.729 0.000 2.046 149 E HA -0.108 4.242 4.350 -0.001 0.000 0.190 149 E C 2.304 178.546 176.600 -0.596 0.000 0.982 149 E CA 1.042 56.975 56.400 -0.778 0.000 0.800 149 E CB -0.329 28.539 29.700 -1.387 0.000 0.756 149 E HN 0.373 nan 8.360 nan 0.000 0.449 150 I N 2.134 122.317 120.570 -0.645 0.000 2.099 150 I HA -0.214 3.955 4.170 -0.001 0.000 0.239 150 I C -0.437 175.369 176.117 -0.518 0.000 1.066 150 I CA 1.500 62.450 61.300 -0.583 0.000 1.324 150 I CB -2.742 34.831 38.000 -0.710 0.000 1.037 150 I HN 0.072 nan 8.210 nan 0.000 0.401 151 P HA -0.177 nan 4.420 nan 0.000 0.217 151 P C 1.230 178.380 177.300 -0.250 0.000 1.150 151 P CA 1.777 64.714 63.100 -0.271 0.000 0.832 151 P CB -0.002 31.704 31.700 0.010 0.000 0.787 152 D N -0.056 120.189 120.400 -0.258 0.000 2.097 152 D HA -0.115 4.525 4.640 -0.001 0.000 0.197 152 D C 2.142 178.326 176.300 -0.194 0.000 0.984 152 D CA 0.926 54.805 54.000 -0.201 0.000 0.826 152 D CB -0.734 39.935 40.800 -0.218 0.000 0.973 152 D HN 0.022 nan 8.370 nan 0.000 0.460 153 L N 0.100 121.184 121.223 -0.231 0.000 2.083 153 L HA -0.122 4.217 4.340 -0.001 0.000 0.209 153 L C 2.464 179.243 176.870 -0.152 0.000 1.083 153 L CA 0.735 55.471 54.840 -0.174 0.000 0.752 153 L CB -0.283 41.667 42.059 -0.182 0.000 0.899 153 L HN 0.195 nan 8.230 nan 0.000 0.433 154 I N -0.391 120.042 120.570 -0.229 0.000 2.286 154 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 154 I C 2.737 178.751 176.117 -0.172 0.000 1.104 154 I CA 1.286 62.443 61.300 -0.238 0.000 1.397 154 I CB -0.351 37.355 38.000 -0.490 0.000 1.072 154 I HN 0.424 nan 8.210 nan 0.000 0.417 155 Q N 1.512 121.206 119.800 -0.176 0.000 2.224 155 Q HA -0.184 4.155 4.340 -0.001 0.000 0.203 155 Q C 1.733 177.701 176.000 -0.054 0.000 0.970 155 Q CA 1.267 57.016 55.803 -0.089 0.000 0.865 155 Q CB -0.307 28.398 28.738 -0.057 0.000 0.922 155 Q HN 0.417 nan 8.270 nan 0.000 0.445 156 K N 0.067 120.428 120.400 -0.066 0.000 2.459 156 K HA 0.084 4.403 4.320 -0.001 0.000 0.193 156 K C 0.751 177.336 176.600 -0.025 0.000 1.030 156 K CA 0.483 56.743 56.287 -0.044 0.000 1.026 156 K CB 0.233 32.700 32.500 -0.055 0.000 0.809 156 K HN 0.511 nan 8.250 nan 0.000 0.504 157 G N 0.812 109.599 108.800 -0.022 0.000 2.136 157 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.242 157 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.242 157 G C 0.713 175.621 174.900 0.013 0.000 0.989 157 G CA 0.242 45.344 45.100 0.005 0.000 0.682 157 G HN 0.143 nan 8.290 nan 0.000 0.522 158 V N -0.051 119.862 119.914 -0.000 0.000 2.535 158 V HA 0.310 4.430 4.120 -0.001 0.000 0.246 158 V C 1.458 177.580 176.094 0.048 0.000 1.045 158 V CA 1.597 63.905 62.300 0.013 0.000 1.058 158 V CB 0.096 31.913 31.823 -0.010 0.000 0.689 158 V HN 0.567 nan 8.190 nan 0.000 0.461 159 I N 0.522 121.125 120.570 0.055 0.000 2.509 159 I HA 0.489 4.658 4.170 -0.001 0.000 0.293 159 I C -0.992 175.231 176.117 0.177 0.000 1.020 159 I CA -0.356 61.026 61.300 0.135 0.000 1.088 159 I CB 1.891 39.993 38.000 0.170 0.000 1.267 159 I HN 0.263 nan 8.210 nan 0.000 0.430 160 Q N 5.026 124.967 119.800 0.235 0.000 2.399 160 Q HA 0.384 4.723 4.340 -0.001 0.000 0.276 160 Q C -0.939 175.278 176.000 0.362 0.000 1.098 160 Q CA -0.808 55.164 55.803 0.281 0.000 0.827 160 Q CB 2.450 31.288 28.738 0.168 0.000 1.386 160 Q HN 0.555 nan 8.270 nan 0.000 0.443 161 H N 1.835 121.052 119.070 0.245 0.000 2.525 161 H HA 0.455 5.011 4.556 -0.000 0.000 0.339 161 H C -1.082 174.209 175.328 -0.061 0.000 1.109 161 H CA 0.451 56.460 56.048 -0.066 0.000 1.352 161 H CB 1.188 30.707 29.762 -0.406 0.000 1.461 161 H HN 0.588 nan 8.280 nan 0.000 0.533 162 K N 0.000 120.097 120.400 -0.505 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.149 56.287 -0.230 0.000 0.838 162 K CB 0.000 32.443 32.500 -0.095 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543