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 1wwr_1_B DATA FIRST_RESID -8 DATA SEQUENCE GLVPRGSHXM GKEYFLKVAL REAKRAFEKG EVPVGAIIVK EGEIISKAHN DATA SEQUENCE SVEELKDPTA HAEMLAIKEA CRRLNTKYLE GCELYVTLEP CIMCSYALVL DATA SEQUENCE SRIEKVIFSA LDKKHGGVVS VFNILDEPTL NHRVKWEYYP LEEASELLSE DATA SEQUENCE FFKKLRNN 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 -8 G HA2 0.000 nan 3.960 nan 0.000 0.244 -8 G HA3 0.000 4.051 3.960 0.152 0.000 0.244 -8 G C 0.000 174.900 174.900 0.000 0.000 0.946 -8 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 -7 L N 0.680 121.904 121.223 0.002 0.000 2.477 -7 L HA 0.297 4.728 4.340 0.152 0.000 0.220 -7 L C 1.004 177.875 176.870 0.002 0.000 1.106 -7 L CA 0.381 55.222 54.840 0.002 0.000 0.851 -7 L CB 0.413 42.473 42.059 0.002 0.000 0.994 -7 L HN 0.230 nan 8.230 nan 0.000 0.462 -6 V N -4.137 115.779 119.914 0.003 0.000 2.960 -6 V HA 0.642 4.854 4.120 0.152 0.000 0.315 -6 V C -2.461 173.635 176.094 0.004 0.000 1.087 -6 V CA -2.229 60.074 62.300 0.004 0.000 0.982 -6 V CB 0.715 32.542 31.823 0.007 0.000 1.039 -6 V HN -0.109 nan 8.190 nan 0.000 0.437 -5 P HA 0.545 nan 4.420 nan 0.000 0.269 -5 P C -0.692 176.611 177.300 0.005 0.000 1.215 -5 P CA -0.143 62.958 63.100 0.002 0.000 0.780 -5 P CB 0.335 32.036 31.700 0.001 0.000 0.898 -4 R N 0.093 120.593 120.500 0.000 0.000 2.710 -4 R HA 0.755 5.187 4.340 0.152 0.000 0.270 -4 R C -0.793 175.501 176.300 -0.009 0.000 1.021 -4 R CA -0.795 55.306 56.100 0.003 0.000 0.889 -4 R CB 2.422 32.720 30.300 -0.002 0.000 1.243 -4 R HN 0.696 nan 8.270 nan 0.000 0.464 -3 G N -0.008 108.786 108.800 -0.009 0.000 2.684 -3 G HA2 0.402 4.453 3.960 0.152 0.000 0.290 -3 G HA3 0.402 4.453 3.960 0.152 0.000 0.290 -3 G C -1.005 173.863 174.900 -0.053 0.000 1.425 -3 G CA -0.709 44.375 45.100 -0.027 0.000 0.822 -3 G HN 0.542 nan 8.290 nan 0.000 0.482 -2 S N 0.120 115.776 115.700 -0.074 0.000 2.579 -2 S HA 0.333 4.894 4.470 0.152 0.000 0.275 -2 S C 0.288 174.872 174.600 -0.027 0.000 1.345 -2 S CA -0.515 57.614 58.200 -0.119 0.000 1.031 -2 S CB 0.587 63.737 63.200 -0.085 0.000 0.892 -2 S HN 0.591 nan 8.310 nan 0.000 0.529 2 G N 0.642 109.276 108.800 -0.277 0.000 2.562 2 G HA2 0.469 4.520 3.960 0.152 0.000 0.275 2 G HA3 0.469 4.520 3.960 0.152 0.000 0.275 2 G C 0.480 175.318 174.900 -0.103 0.000 1.196 2 G CA -0.324 44.716 45.100 -0.101 0.000 0.908 2 G HN 0.777 nan 8.290 nan 0.000 0.524 3 K N -0.559 119.808 120.400 -0.054 0.000 2.097 3 K HA -0.119 4.293 4.320 0.152 0.000 0.206 3 K C 2.198 178.607 176.600 -0.318 0.000 1.049 3 K CA 1.587 57.807 56.287 -0.112 0.000 0.933 3 K CB 0.024 32.325 32.500 -0.331 0.000 0.717 3 K HN 0.709 nan 8.250 nan 0.000 0.442 4 E N 0.335 120.331 120.200 -0.340 0.000 2.077 4 E HA -0.243 4.198 4.350 0.152 0.000 0.193 4 E C 1.944 178.472 176.600 -0.119 0.000 0.989 4 E CA 1.057 57.355 56.400 -0.169 0.000 0.800 4 E CB -0.146 29.569 29.700 0.025 0.000 0.746 4 E HN 0.351 nan 8.360 nan 0.000 0.452 5 Y N 0.077 120.213 120.300 -0.273 0.000 2.097 5 Y HA -0.270 4.371 4.550 0.152 0.000 0.282 5 Y C 1.771 177.459 175.900 -0.353 0.000 1.152 5 Y CA 2.082 59.977 58.100 -0.340 0.000 1.136 5 Y CB -0.396 37.761 38.460 -0.505 0.000 0.975 5 Y HN 0.062 nan 8.280 nan 0.000 0.498 6 F N -0.173 119.635 119.950 -0.237 0.000 2.234 6 F HA -0.159 4.459 4.527 0.152 0.000 0.299 6 F C 2.155 177.714 175.800 -0.401 0.000 1.087 6 F CA 1.128 58.830 58.000 -0.495 0.000 1.340 6 F CB -0.888 37.423 39.000 -1.148 0.000 1.031 6 F HN 0.075 nan 8.300 nan 0.000 0.500 7 L N -0.497 120.664 121.223 -0.103 0.000 2.141 7 L HA -0.175 4.256 4.340 0.152 0.000 0.209 7 L C 2.312 179.166 176.870 -0.027 0.000 1.094 7 L CA 1.199 56.056 54.840 0.029 0.000 0.763 7 L CB -0.479 41.626 42.059 0.077 0.000 0.908 7 L HN 0.043 nan 8.230 nan 0.000 0.437 8 K N -0.574 119.749 120.400 -0.127 0.000 2.155 8 K HA -0.080 4.331 4.320 0.152 0.000 0.203 8 K C 2.009 178.500 176.600 -0.181 0.000 1.052 8 K CA 0.799 56.995 56.287 -0.151 0.000 0.948 8 K CB 0.069 32.444 32.500 -0.207 0.000 0.728 8 K HN 0.111 nan 8.250 nan 0.000 0.448 9 V N 1.137 120.902 119.914 -0.249 0.000 2.427 9 V HA -0.213 3.998 4.120 0.152 0.000 0.248 9 V C 2.272 178.333 176.094 -0.055 0.000 1.051 9 V CA 1.969 64.161 62.300 -0.180 0.000 1.048 9 V CB -0.485 31.245 31.823 -0.155 0.000 0.666 9 V HN 0.319 nan 8.190 nan 0.000 0.456 10 A N -0.330 122.484 122.820 -0.010 0.000 1.930 10 A HA -0.125 4.286 4.320 0.152 0.000 0.217 10 A C 2.207 179.809 177.584 0.029 0.000 1.175 10 A CA 1.370 53.434 52.037 0.045 0.000 0.627 10 A CB -0.485 18.578 19.000 0.104 0.000 0.815 10 A HN 0.391 nan 8.150 nan 0.000 0.443 11 L N -0.142 121.085 121.223 0.005 0.000 2.131 11 L HA -0.103 4.328 4.340 0.152 0.000 0.210 11 L C 2.416 179.273 176.870 -0.022 0.000 1.092 11 L CA 1.616 56.454 54.840 -0.003 0.000 0.759 11 L CB -0.924 41.127 42.059 -0.013 0.000 0.903 11 L HN 0.439 nan 8.230 nan 0.000 0.435 12 R N -0.546 119.934 120.500 -0.033 0.000 2.081 12 R HA -0.147 4.285 4.340 0.152 0.000 0.235 12 R C 1.964 178.254 176.300 -0.016 0.000 1.131 12 R CA 1.043 57.122 56.100 -0.035 0.000 0.960 12 R CB -0.080 30.194 30.300 -0.043 0.000 0.856 12 R HN 0.367 nan 8.270 nan 0.000 0.436 13 E N 0.600 120.807 120.200 0.012 0.000 2.110 13 E HA -0.146 4.296 4.350 0.152 0.000 0.193 13 E C 1.943 178.545 176.600 0.004 0.000 0.988 13 E CA 1.269 57.699 56.400 0.050 0.000 0.804 13 E CB -0.129 29.635 29.700 0.106 0.000 0.745 13 E HN 0.322 nan 8.360 nan 0.000 0.458 14 A N 1.562 124.385 122.820 0.005 0.000 1.930 14 A HA -0.183 4.228 4.320 0.152 0.000 0.217 14 A C 2.040 179.610 177.584 -0.023 0.000 1.175 14 A CA 1.386 53.416 52.037 -0.012 0.000 0.627 14 A CB -0.266 18.734 19.000 -0.000 0.000 0.815 14 A HN 0.117 nan 8.150 nan 0.000 0.443 15 K N -0.816 119.566 120.400 -0.031 0.000 2.148 15 K HA -0.141 4.270 4.320 0.152 0.000 0.204 15 K C 2.249 178.842 176.600 -0.012 0.000 1.050 15 K CA 1.337 57.611 56.287 -0.023 0.000 0.942 15 K CB -0.124 32.338 32.500 -0.063 0.000 0.724 15 K HN 0.333 nan 8.250 nan 0.000 0.446 16 R N 1.733 122.176 120.500 -0.096 0.000 2.081 16 R HA -0.070 4.361 4.340 0.152 0.000 0.235 16 R C 1.996 178.105 176.300 -0.318 0.000 1.131 16 R CA 1.749 57.740 56.100 -0.181 0.000 0.960 16 R CB -0.724 29.448 30.300 -0.213 0.000 0.856 16 R HN 0.166 nan 8.270 nan 0.000 0.436 17 A N -0.207 122.352 122.820 -0.434 0.000 1.877 17 A HA -0.139 4.272 4.320 0.152 0.000 0.216 17 A C 2.222 179.729 177.584 -0.129 0.000 1.186 17 A CA 1.459 53.267 52.037 -0.382 0.000 0.620 17 A CB -0.968 17.903 19.000 -0.214 0.000 0.822 17 A HN 0.483 nan 8.150 nan 0.000 0.443 18 F N 0.872 120.723 119.950 -0.165 0.000 2.065 18 F HA -0.230 4.387 4.527 0.150 0.000 0.298 18 F C 2.297 178.078 175.800 -0.032 0.000 1.112 18 F CA 2.409 60.369 58.000 -0.068 0.000 1.212 18 F CB -0.200 38.771 39.000 -0.048 0.000 0.975 18 F HN 0.358 nan 8.300 nan 0.000 0.476 19 E N -0.389 119.937 120.200 0.210 0.000 2.204 19 E HA -0.178 4.263 4.350 0.152 0.000 0.195 19 E C 1.543 178.150 176.600 0.011 0.000 0.990 19 E CA 0.789 57.261 56.400 0.120 0.000 0.821 19 E CB -0.072 29.677 29.700 0.083 0.000 0.750 19 E HN 0.309 nan 8.360 nan 0.000 0.477 20 K N -0.326 120.051 120.400 -0.038 0.000 2.458 20 K HA 0.067 4.478 4.320 0.152 0.000 0.194 20 K C 0.804 177.383 176.600 -0.036 0.000 1.024 20 K CA 0.609 56.876 56.287 -0.034 0.000 1.108 20 K CB 0.947 33.423 32.500 -0.040 0.000 0.846 20 K HN 0.243 nan 8.250 nan 0.000 0.518 21 G N 2.043 110.799 108.800 -0.073 0.000 2.160 21 G HA2 -0.266 3.785 3.960 0.152 0.000 0.244 21 G HA3 -0.266 3.785 3.960 0.152 0.000 0.244 21 G C -0.211 174.684 174.900 -0.008 0.000 1.022 21 G CA 0.310 45.373 45.100 -0.062 0.000 0.741 21 G HN 0.392 nan 8.290 nan 0.000 0.508 22 E N -1.519 118.639 120.200 -0.070 0.000 2.316 22 E HA 0.613 5.054 4.350 0.152 0.000 0.258 22 E C 0.520 176.863 176.600 -0.429 0.000 0.952 22 E CA -0.965 55.366 56.400 -0.114 0.000 0.818 22 E CB 1.876 31.534 29.700 -0.069 0.000 1.260 22 E HN 0.148 nan 8.360 nan 0.000 0.416 23 V N 3.729 123.270 119.914 -0.622 0.000 2.509 23 V HA 0.036 4.247 4.120 0.152 0.000 0.297 23 V C -1.892 173.808 176.094 -0.656 0.000 1.014 23 V CA -0.611 61.020 62.300 -1.116 0.000 1.127 23 V CB 0.056 31.465 31.823 -0.691 0.000 0.925 23 V HN 0.561 nan 8.190 nan 0.000 0.480 24 P HA 0.179 nan 4.420 nan 0.000 0.249 24 P C -0.711 176.498 177.300 -0.151 0.000 1.737 24 P CA 0.205 63.177 63.100 -0.215 0.000 1.128 24 P CB 0.297 32.021 31.700 0.041 0.000 1.942 25 V N 2.410 122.246 119.914 -0.131 0.000 2.588 25 V HA 0.747 4.959 4.120 0.152 0.000 0.304 25 V C 0.637 176.738 176.094 0.010 0.000 1.042 25 V CA -0.548 61.712 62.300 -0.066 0.000 0.877 25 V CB 2.283 34.039 31.823 -0.112 0.000 0.996 25 V HN 0.486 nan 8.190 nan 0.000 0.425 26 G N 2.326 111.152 108.800 0.043 0.000 2.519 26 G HA2 0.887 4.939 3.960 0.152 0.000 0.307 26 G HA3 0.887 4.939 3.960 0.152 0.000 0.307 26 G C -1.066 173.886 174.900 0.086 0.000 1.266 26 G CA -0.317 44.832 45.100 0.081 0.000 0.970 26 G HN 1.204 nan 8.290 nan 0.000 0.481 27 A N 0.551 123.424 122.820 0.089 0.000 2.549 27 A HA 0.822 5.233 4.320 0.152 0.000 0.297 27 A C -0.749 176.888 177.584 0.089 0.000 1.061 27 A CA -0.616 51.480 52.037 0.099 0.000 0.690 27 A CB 1.335 20.384 19.000 0.082 0.000 1.287 27 A HN 1.704 nan 8.150 nan 0.000 0.402 28 I N -1.242 119.395 120.570 0.112 0.000 2.969 28 I HA 0.807 5.068 4.170 0.152 0.000 0.307 28 I C -1.432 174.734 176.117 0.081 0.000 1.149 28 I CA -1.179 60.169 61.300 0.080 0.000 1.008 28 I CB 2.148 40.189 38.000 0.067 0.000 1.232 28 I HN 0.512 nan 8.210 nan 0.000 0.435 29 I N 4.199 124.785 120.570 0.027 0.000 2.433 29 I HA 0.549 4.811 4.170 0.152 0.000 0.292 29 I C -0.861 175.221 176.117 -0.058 0.000 1.001 29 I CA -1.047 60.254 61.300 0.002 0.000 1.119 29 I CB 2.150 40.148 38.000 -0.003 0.000 1.289 29 I HN 0.331 nan 8.210 nan 0.000 0.438 30 V N 6.125 125.981 119.914 -0.097 0.000 2.604 30 V HA 0.455 4.667 4.120 0.152 0.000 0.305 30 V C -0.352 175.660 176.094 -0.137 0.000 1.043 30 V CA -0.758 61.417 62.300 -0.208 0.000 0.888 30 V CB 2.192 33.715 31.823 -0.500 0.000 0.995 30 V HN 0.644 nan 8.190 nan 0.000 0.429 31 K N 2.999 123.322 120.400 -0.129 0.000 2.507 31 K HA 0.456 4.867 4.320 0.152 0.000 0.252 31 K C -0.115 176.407 176.600 -0.129 0.000 0.943 31 K CA -0.411 55.820 56.287 -0.093 0.000 0.808 31 K CB 1.110 33.580 32.500 -0.050 0.000 1.142 31 K HN 0.782 nan 8.250 nan 0.000 0.426 32 E N 2.509 122.617 120.200 -0.153 0.000 2.360 32 E HA -0.271 4.170 4.350 0.152 0.000 0.238 32 E C 0.517 176.766 176.600 -0.585 0.000 1.186 32 E CA 0.764 57.025 56.400 -0.231 0.000 0.719 32 E CB -1.433 28.245 29.700 -0.037 0.000 1.236 32 E HN 1.170 nan 8.360 nan 0.000 0.386 33 G N -0.635 107.730 108.800 -0.725 0.000 2.184 33 G HA2 -0.338 3.714 3.960 0.152 0.000 0.264 33 G HA3 -0.338 3.714 3.960 0.152 0.000 0.264 33 G C -0.019 174.845 174.900 -0.060 0.000 0.975 33 G CA 0.658 45.473 45.100 -0.476 0.000 0.642 33 G HN 0.273 nan 8.290 nan 0.000 0.536 34 E N 0.109 120.248 120.200 -0.101 0.000 2.166 34 E HA 0.512 4.954 4.350 0.152 0.000 0.275 34 E C 0.564 177.140 176.600 -0.040 0.000 0.941 34 E CA -0.835 55.558 56.400 -0.011 0.000 0.784 34 E CB 1.349 31.044 29.700 -0.009 0.000 1.115 34 E HN 0.381 nan 8.360 nan 0.000 0.399 35 I N 4.330 124.915 120.570 0.024 0.000 2.505 35 I HA -0.052 4.210 4.170 0.152 0.000 0.287 35 I C 1.350 177.467 176.117 -0.001 0.000 1.104 35 I CA -0.176 61.123 61.300 -0.002 0.000 1.387 35 I CB 0.348 38.396 38.000 0.079 0.000 1.404 35 I HN 0.396 nan 8.210 nan 0.000 0.528 36 I N 3.897 124.453 120.570 -0.022 0.000 2.429 36 I HA -0.019 4.242 4.170 0.152 0.000 0.247 36 I C 1.143 177.258 176.117 -0.003 0.000 1.099 36 I CA 1.112 62.405 61.300 -0.012 0.000 1.422 36 I CB -0.771 37.217 38.000 -0.020 0.000 1.112 36 I HN 0.650 nan 8.210 nan 0.000 0.430 37 S N 0.428 116.128 115.700 -0.001 0.000 2.579 37 S HA 0.666 5.227 4.470 0.152 0.000 0.272 37 S C -0.761 173.848 174.600 0.015 0.000 1.141 37 S CA -0.911 57.292 58.200 0.005 0.000 0.843 37 S CB 3.229 66.428 63.200 -0.002 0.000 1.122 37 S HN 0.111 nan 8.310 nan 0.000 0.468 38 K N 0.208 120.618 120.400 0.017 0.000 2.498 38 K HA 0.866 5.278 4.320 0.152 0.000 0.254 38 K C -1.074 175.535 176.600 0.015 0.000 0.933 38 K CA -0.878 55.427 56.287 0.030 0.000 0.806 38 K CB 2.396 34.921 32.500 0.042 0.000 1.301 38 K HN 1.026 nan 8.250 nan 0.000 0.432 39 A N 1.354 124.187 122.820 0.022 0.000 2.586 39 A HA 0.716 5.128 4.320 0.152 0.000 0.290 39 A C -1.930 175.672 177.584 0.030 0.000 1.086 39 A CA -0.786 51.230 52.037 -0.034 0.000 0.665 39 A CB 1.127 20.092 19.000 -0.059 0.000 1.279 39 A HN 0.969 nan 8.150 nan 0.000 0.423 40 H N -0.736 118.337 119.070 0.004 0.000 2.985 40 H HA 0.683 5.330 4.556 0.151 0.000 0.360 40 H C -0.475 174.841 175.328 -0.021 0.000 1.221 40 H CA -0.510 55.531 56.048 -0.011 0.000 1.121 40 H CB 0.699 30.453 29.762 -0.013 0.000 1.854 40 H HN 0.694 nan 8.280 nan 0.000 0.551 41 N N 0.132 118.913 118.700 0.134 0.000 2.411 41 N HA 0.072 4.904 4.740 0.152 0.000 0.261 41 N C -0.486 175.102 175.510 0.130 0.000 1.248 41 N CA 0.415 53.492 53.050 0.045 0.000 0.885 41 N CB 0.349 38.783 38.487 -0.088 0.000 1.062 41 N HN 0.584 nan 8.380 nan 0.000 0.471 42 S N 2.078 117.805 115.700 0.046 0.000 2.902 42 S HA 0.035 4.596 4.470 0.152 0.000 0.250 42 S C 1.509 176.133 174.600 0.040 0.000 1.046 42 S CA -0.507 57.720 58.200 0.045 0.000 1.069 42 S CB 0.168 63.335 63.200 -0.055 0.000 0.967 42 S HN 0.585 nan 8.310 nan 0.000 0.530 43 V N 0.331 120.275 119.914 0.051 0.000 2.287 43 V HA -0.152 4.060 4.120 0.152 0.000 0.248 43 V C 2.147 178.266 176.094 0.042 0.000 1.053 43 V CA 1.541 63.875 62.300 0.057 0.000 1.027 43 V CB -0.509 31.362 31.823 0.081 0.000 0.646 43 V HN 0.302 nan 8.190 nan 0.000 0.447 44 E N 0.607 120.831 120.200 0.039 0.000 2.047 44 E HA -0.217 4.225 4.350 0.152 0.000 0.191 44 E C 2.249 178.868 176.600 0.032 0.000 0.987 44 E CA 1.739 58.160 56.400 0.035 0.000 0.799 44 E CB -0.407 29.313 29.700 0.035 0.000 0.752 44 E HN 0.887 nan 8.360 nan 0.000 0.449 45 E N 0.776 120.998 120.200 0.037 0.000 2.051 45 E HA -0.156 4.285 4.350 0.152 0.000 0.192 45 E C 1.996 178.609 176.600 0.023 0.000 0.991 45 E CA 0.840 57.261 56.400 0.035 0.000 0.799 45 E CB 0.006 29.736 29.700 0.051 0.000 0.748 45 E HN 0.185 nan 8.360 nan 0.000 0.449 46 L N 0.077 121.311 121.223 0.019 0.000 2.567 46 L HA 0.115 4.547 4.340 0.152 0.000 0.225 46 L C 0.518 177.395 176.870 0.012 0.000 1.119 46 L CA 0.119 54.966 54.840 0.011 0.000 0.871 46 L CB -0.016 42.045 42.059 0.003 0.000 1.036 46 L HN 0.038 nan 8.230 nan 0.000 0.459 47 K N 1.298 121.708 120.400 0.018 0.000 3.148 47 K HA -0.219 4.193 4.320 0.152 0.000 0.267 47 K C -0.358 176.251 176.600 0.014 0.000 0.996 47 K CA 0.644 56.942 56.287 0.018 0.000 0.737 47 K CB -1.255 31.253 32.500 0.014 0.000 1.308 47 K HN 0.225 nan 8.250 nan 0.000 0.470 48 D N -0.243 120.167 120.400 0.017 0.000 2.476 48 D HA 0.164 4.896 4.640 0.152 0.000 0.251 48 D C -1.626 174.685 176.300 0.017 0.000 1.291 48 D CA -2.248 51.758 54.000 0.010 0.000 0.939 48 D CB 1.434 42.235 40.800 0.002 0.000 1.221 48 D HN -0.121 nan 8.370 nan 0.000 0.567 49 P HA -0.108 nan 4.420 nan 0.000 0.226 49 P C 0.929 178.200 177.300 -0.050 0.000 1.146 49 P CA 0.952 64.062 63.100 0.016 0.000 0.773 49 P CB 0.040 31.746 31.700 0.011 0.000 0.772 50 T N -4.289 110.221 114.554 -0.074 0.000 3.086 50 T HA 0.352 4.793 4.350 0.152 0.000 0.250 50 T C 1.337 175.974 174.700 -0.106 0.000 1.074 50 T CA 0.107 62.112 62.100 -0.158 0.000 0.988 50 T CB -0.511 68.295 68.868 -0.103 0.000 0.988 50 T HN 0.014 nan 8.240 nan 0.000 0.530 51 A N 1.598 124.419 122.820 0.000 0.000 3.033 51 A HA 0.264 4.675 4.320 0.152 0.000 0.250 51 A C 0.204 177.873 177.584 0.142 0.000 1.633 51 A CA -0.521 51.542 52.037 0.043 0.000 1.290 51 A CB -1.240 17.775 19.000 0.025 0.000 1.048 51 A HN 0.765 nan 8.150 nan 0.000 0.648 52 H N -0.769 118.284 119.070 -0.029 0.000 2.607 52 H HA 0.277 4.917 4.556 0.140 0.000 0.367 52 H C 1.706 177.017 175.328 -0.028 0.000 1.181 52 H CA -0.268 55.762 56.048 -0.030 0.000 1.402 52 H CB 1.159 30.904 29.762 -0.028 0.000 1.474 52 H HN 0.455 nan 8.280 nan 0.000 0.596 53 A N 2.731 125.598 122.820 0.078 0.000 1.892 53 A HA -0.273 4.138 4.320 0.152 0.000 0.218 53 A C 2.075 179.688 177.584 0.048 0.000 1.188 53 A CA 2.096 54.157 52.037 0.040 0.000 0.631 53 A CB -0.501 18.522 19.000 0.039 0.000 0.822 53 A HN 0.818 nan 8.150 nan 0.000 0.447 54 E N -0.423 119.818 120.200 0.069 0.000 2.058 54 E HA -0.197 4.244 4.350 0.152 0.000 0.194 54 E C 2.121 178.745 176.600 0.040 0.000 0.997 54 E CA 1.660 58.095 56.400 0.057 0.000 0.801 54 E CB -0.359 29.380 29.700 0.065 0.000 0.746 54 E HN 0.524 nan 8.360 nan 0.000 0.450 55 M N 0.022 119.649 119.600 0.044 0.000 2.080 55 M HA -0.114 4.457 4.480 0.152 0.000 0.260 55 M C 2.373 178.673 176.300 0.001 0.000 1.068 55 M CA 1.446 56.754 55.300 0.014 0.000 1.109 55 M CB -0.986 31.612 32.600 -0.003 0.000 1.342 55 M HN 0.147 nan 8.290 nan 0.000 0.405 56 L N -0.253 120.970 121.223 -0.001 0.000 2.046 56 L HA -0.157 4.274 4.340 0.152 0.000 0.208 56 L C 2.796 179.654 176.870 -0.019 0.000 1.077 56 L CA 1.156 55.982 54.840 -0.023 0.000 0.747 56 L CB -0.965 41.063 42.059 -0.050 0.000 0.896 56 L HN 0.278 nan 8.230 nan 0.000 0.432 57 A N 0.333 123.149 122.820 -0.006 0.000 1.902 57 A HA -0.172 4.240 4.320 0.152 0.000 0.217 57 A C 2.220 179.803 177.584 -0.001 0.000 1.181 57 A CA 1.453 53.490 52.037 0.000 0.000 0.623 57 A CB -0.622 18.389 19.000 0.018 0.000 0.818 57 A HN 0.334 nan 8.150 nan 0.000 0.443 58 I N -0.528 120.043 120.570 0.002 0.000 2.179 58 I HA -0.294 3.967 4.170 0.152 0.000 0.242 58 I C 2.494 178.604 176.117 -0.013 0.000 1.088 58 I CA 1.746 63.045 61.300 -0.002 0.000 1.357 58 I CB -0.329 37.672 38.000 0.001 0.000 1.051 58 I HN 0.303 nan 8.210 nan 0.000 0.409 59 K N 0.282 120.672 120.400 -0.016 0.000 2.063 59 K HA -0.258 4.154 4.320 0.152 0.000 0.208 59 K C 2.085 178.671 176.600 -0.024 0.000 1.048 59 K CA 1.664 57.937 56.287 -0.024 0.000 0.928 59 K CB -0.162 32.323 32.500 -0.025 0.000 0.713 59 K HN 0.124 nan 8.250 nan 0.000 0.442 60 E N 1.023 121.211 120.200 -0.021 0.000 2.106 60 E HA -0.113 4.329 4.350 0.152 0.000 0.192 60 E C 1.729 178.319 176.600 -0.017 0.000 0.984 60 E CA 1.471 57.860 56.400 -0.019 0.000 0.806 60 E CB -0.155 29.534 29.700 -0.018 0.000 0.750 60 E HN 0.273 nan 8.360 nan 0.000 0.458 61 A N -0.148 122.664 122.820 -0.015 0.000 1.898 61 A HA -0.169 4.242 4.320 0.152 0.000 0.216 61 A C 2.584 180.157 177.584 -0.019 0.000 1.181 61 A CA 1.402 53.431 52.037 -0.014 0.000 0.620 61 A CB -1.023 17.971 19.000 -0.011 0.000 0.819 61 A HN 0.483 nan 8.150 nan 0.000 0.442 62 C N -1.259 118.027 119.300 -0.024 0.000 2.425 62 C HA -0.063 4.489 4.460 0.152 0.000 0.277 62 C C 2.796 177.764 174.990 -0.037 0.000 1.280 62 C CA 1.270 60.267 59.018 -0.035 0.000 1.744 62 C CB -1.285 26.426 27.740 -0.047 0.000 1.989 62 C HN 0.680 nan 8.230 nan 0.000 0.491 63 R N 0.452 120.933 120.500 -0.031 0.000 2.073 63 R HA -0.016 4.416 4.340 0.152 0.000 0.229 63 R C 2.447 178.733 176.300 -0.023 0.000 1.120 63 R CA 0.968 57.050 56.100 -0.029 0.000 0.967 63 R CB -0.146 30.139 30.300 -0.026 0.000 0.862 63 R HN 0.509 nan 8.270 nan 0.000 0.436 64 R N 0.008 120.497 120.500 -0.019 0.000 2.148 64 R HA -0.027 4.405 4.340 0.152 0.000 0.223 64 R C 1.860 178.152 176.300 -0.014 0.000 1.088 64 R CA 0.890 56.982 56.100 -0.014 0.000 0.985 64 R CB 0.014 30.308 30.300 -0.010 0.000 0.880 64 R HN 0.284 nan 8.270 nan 0.000 0.451 65 L N -0.085 121.128 121.223 -0.017 0.000 2.607 65 L HA 0.112 4.543 4.340 0.152 0.000 0.228 65 L C 0.382 177.240 176.870 -0.021 0.000 1.123 65 L CA -0.070 54.761 54.840 -0.015 0.000 0.890 65 L CB -0.346 41.705 42.059 -0.013 0.000 1.103 65 L HN 0.340 nan 8.230 nan 0.000 0.468 66 N N 0.817 119.501 118.700 -0.027 0.000 2.738 66 N HA -0.190 4.641 4.740 0.152 0.000 0.249 66 N C -0.238 175.244 175.510 -0.047 0.000 1.047 66 N CA 0.604 53.633 53.050 -0.035 0.000 0.707 66 N CB -0.226 38.246 38.487 -0.026 0.000 0.937 66 N HN 0.323 nan 8.380 nan 0.000 0.545 67 T N -0.936 113.582 114.554 -0.060 0.000 2.885 67 T HA 0.314 4.755 4.350 0.152 0.000 0.322 67 T C 0.629 175.248 174.700 -0.135 0.000 1.387 67 T CA -0.318 61.728 62.100 -0.090 0.000 1.041 67 T CB 1.429 70.269 68.868 -0.048 0.000 1.287 67 T HN 0.328 nan 8.240 nan 0.000 0.491 68 K N 1.294 121.533 120.400 -0.268 0.000 2.400 68 K HA 0.153 4.565 4.320 0.152 0.000 0.194 68 K C -0.532 175.891 176.600 -0.295 0.000 1.033 68 K CA 0.320 56.401 56.287 -0.343 0.000 1.021 68 K CB 0.105 32.293 32.500 -0.520 0.000 0.808 68 K HN 0.383 nan 8.250 nan 0.000 0.505 69 Y N 1.269 121.530 120.300 -0.066 0.000 2.352 69 Y HA 0.341 4.982 4.550 0.151 0.000 0.339 69 Y C 0.050 175.902 175.900 -0.079 0.000 0.992 69 Y CA -1.661 56.385 58.100 -0.090 0.000 1.100 69 Y CB 1.559 39.958 38.460 -0.103 0.000 1.192 69 Y HN -0.121 nan 8.280 nan 0.000 0.458 70 L N 3.939 125.213 121.223 0.084 0.000 3.029 70 L HA 0.237 4.669 4.340 0.152 0.000 0.231 70 L C 0.338 177.208 176.870 0.000 0.000 1.327 70 L CA -0.415 54.441 54.840 0.025 0.000 1.166 70 L CB -0.531 41.535 42.059 0.011 0.000 1.532 70 L HN 0.637 nan 8.230 nan 0.000 0.473 71 E N -0.226 119.972 120.200 -0.003 0.000 2.452 71 E HA 0.199 4.641 4.350 0.152 0.000 0.261 71 E C 1.088 177.689 176.600 0.002 0.000 0.987 71 E CA 0.365 56.750 56.400 -0.025 0.000 0.926 71 E CB 0.607 30.291 29.700 -0.028 0.000 0.934 71 E HN 0.410 nan 8.360 nan 0.000 0.452 72 G N 2.160 110.969 108.800 0.015 0.000 2.205 72 G HA2 -0.325 3.726 3.960 0.152 0.000 0.261 72 G HA3 -0.325 3.726 3.960 0.152 0.000 0.261 72 G C 0.176 175.079 174.900 0.007 0.000 0.980 72 G CA 0.169 45.279 45.100 0.018 0.000 0.632 72 G HN 0.686 nan 8.290 nan 0.000 0.533 73 C N 0.890 120.191 119.300 0.002 0.000 2.405 73 C HA 0.738 5.290 4.460 0.152 0.000 0.365 73 C C 0.512 175.491 174.990 -0.019 0.000 1.233 73 C CA -0.642 58.367 59.018 -0.015 0.000 2.230 73 C CB 1.211 28.943 27.740 -0.013 0.000 2.443 73 C HN 0.529 nan 8.230 nan 0.000 0.556 74 E N 0.722 120.893 120.200 -0.049 0.000 2.227 74 E HA 0.617 5.058 4.350 0.152 0.000 0.268 74 E C -1.311 175.218 176.600 -0.119 0.000 0.907 74 E CA -0.556 55.780 56.400 -0.107 0.000 0.786 74 E CB 2.137 31.735 29.700 -0.169 0.000 1.191 74 E HN 0.528 nan 8.360 nan 0.000 0.411 75 L N 2.964 124.090 121.223 -0.162 0.000 2.333 75 L HA 0.451 4.882 4.340 0.152 0.000 0.280 75 L C -1.711 175.056 176.870 -0.171 0.000 1.004 75 L CA -0.629 54.167 54.840 -0.075 0.000 0.820 75 L CB 0.659 42.720 42.059 0.003 0.000 1.247 75 L HN 0.528 nan 8.230 nan 0.000 0.416 76 Y N 4.356 124.677 120.300 0.035 0.000 2.331 76 Y HA 0.629 5.273 4.550 0.155 0.000 0.338 76 Y C -0.210 175.750 175.900 0.100 0.000 0.992 76 Y CA -0.488 57.659 58.100 0.079 0.000 1.121 76 Y CB 2.019 40.515 38.460 0.060 0.000 1.184 76 Y HN 0.327 nan 8.280 nan 0.000 0.469 77 V N 2.990 123.062 119.914 0.264 0.000 2.925 77 V HA 0.292 4.504 4.120 0.152 0.000 0.311 77 V C 0.606 176.840 176.094 0.234 0.000 1.104 77 V CA -0.330 62.095 62.300 0.209 0.000 0.954 77 V CB 2.329 34.246 31.823 0.156 0.000 1.022 77 V HN 0.912 nan 8.190 nan 0.000 0.427 78 T N 3.676 118.330 114.554 0.167 0.000 3.118 78 T HA 0.211 4.652 4.350 0.152 0.000 0.260 78 T C 0.397 175.202 174.700 0.174 0.000 1.139 78 T CA 0.715 62.912 62.100 0.163 0.000 1.085 78 T CB -0.125 68.801 68.868 0.097 0.000 0.934 78 T HN 0.403 nan 8.240 nan 0.000 0.518 79 L N 0.869 122.180 121.223 0.147 0.000 2.445 79 L HA 0.428 4.859 4.340 0.152 0.000 0.262 79 L C -0.556 176.325 176.870 0.018 0.000 0.974 79 L CA -0.917 53.984 54.840 0.101 0.000 0.822 79 L CB 2.561 44.632 42.059 0.019 0.000 1.339 79 L HN 0.162 nan 8.230 nan 0.000 0.409 80 E N 4.835 124.956 120.200 -0.133 0.000 2.652 80 E HA 0.041 4.482 4.350 0.152 0.000 0.255 80 E C -2.224 174.161 176.600 -0.359 0.000 0.952 80 E CA -1.058 54.958 56.400 -0.640 0.000 0.947 80 E CB 0.667 29.928 29.700 -0.732 0.000 0.912 80 E HN 0.250 nan 8.360 nan 0.000 0.489 81 P HA -0.076 nan 4.420 nan 0.000 0.266 81 P C -0.183 177.060 177.300 -0.094 0.000 1.195 81 P CA -0.307 62.713 63.100 -0.133 0.000 0.768 81 P CB 0.295 31.939 31.700 -0.093 0.000 0.838 82 C N 2.667 121.977 119.300 0.016 0.000 2.640 82 C HA 0.276 4.827 4.460 0.152 0.000 0.330 82 C C 2.056 177.082 174.990 0.060 0.000 1.416 82 C CA -0.289 58.773 59.018 0.074 0.000 2.396 82 C CB -1.025 26.814 27.740 0.166 0.000 2.330 82 C HN 0.586 nan 8.230 nan 0.000 0.704 83 I N 0.709 121.331 120.570 0.085 0.000 2.208 83 I HA -0.238 4.023 4.170 0.152 0.000 0.245 83 I C 2.778 178.920 176.117 0.042 0.000 1.097 83 I CA 2.355 63.688 61.300 0.056 0.000 1.363 83 I CB -0.483 37.551 38.000 0.056 0.000 1.051 83 I HN 0.816 nan 8.210 nan 0.000 0.413 84 M N 0.258 119.879 119.600 0.035 0.000 2.065 84 M HA -0.269 4.302 4.480 0.152 0.000 0.259 84 M C 2.530 178.860 176.300 0.048 0.000 1.069 84 M CA 2.109 57.420 55.300 0.019 0.000 1.110 84 M CB -0.255 32.313 32.600 -0.054 0.000 1.328 84 M HN 0.338 nan 8.290 nan 0.000 0.405 85 C N 0.238 119.566 119.300 0.046 0.000 2.440 85 C HA -0.068 4.484 4.460 0.152 0.000 0.278 85 C C 2.876 177.900 174.990 0.057 0.000 1.295 85 C CA 1.237 60.286 59.018 0.053 0.000 1.738 85 C CB -1.134 26.653 27.740 0.078 0.000 1.987 85 C HN 0.668 nan 8.230 nan 0.000 0.492 86 S N -0.344 115.390 115.700 0.057 0.000 2.359 86 S HA -0.205 4.357 4.470 0.152 0.000 0.224 86 S C 1.650 176.320 174.600 0.118 0.000 1.035 86 S CA 1.502 59.737 58.200 0.059 0.000 1.018 86 S CB -0.514 62.706 63.200 0.033 0.000 0.876 86 S HN 0.710 nan 8.310 nan 0.000 0.448 87 Y N 1.988 122.282 120.300 -0.010 0.000 2.373 87 Y HA 0.101 4.741 4.550 0.149 0.000 0.293 87 Y C 2.336 178.244 175.900 0.014 0.000 1.129 87 Y CA 0.272 58.370 58.100 -0.004 0.000 1.226 87 Y CB -0.684 37.760 38.460 -0.028 0.000 1.000 87 Y HN 0.225 nan 8.280 nan 0.000 0.549 88 A N -0.177 122.671 122.820 0.047 0.000 1.972 88 A HA -0.136 4.275 4.320 0.152 0.000 0.219 88 A C 2.208 179.770 177.584 -0.037 0.000 1.169 88 A CA 1.590 53.618 52.037 -0.015 0.000 0.635 88 A CB -0.960 18.049 19.000 0.015 0.000 0.810 88 A HN 0.508 nan 8.150 nan 0.000 0.446 89 L N -0.757 120.463 121.223 -0.004 0.000 2.093 89 L HA -0.134 4.297 4.340 0.152 0.000 0.208 89 L C 2.471 179.349 176.870 0.013 0.000 1.085 89 L CA 0.891 55.744 54.840 0.022 0.000 0.755 89 L CB -0.641 41.453 42.059 0.059 0.000 0.904 89 L HN 0.227 nan 8.230 nan 0.000 0.435 90 V N -0.175 119.704 119.914 -0.058 0.000 2.307 90 V HA -0.265 3.946 4.120 0.152 0.000 0.245 90 V C 2.398 178.394 176.094 -0.163 0.000 1.045 90 V CA 1.424 63.673 62.300 -0.086 0.000 1.024 90 V CB -0.401 31.263 31.823 -0.265 0.000 0.651 90 V HN 0.243 nan 8.190 nan 0.000 0.449 91 L N 1.105 122.152 121.223 -0.294 0.000 2.131 91 L HA -0.109 4.322 4.340 0.152 0.000 0.210 91 L C 2.509 179.363 176.870 -0.026 0.000 1.092 91 L CA 2.271 56.998 54.840 -0.187 0.000 0.759 91 L CB -1.066 40.879 42.059 -0.190 0.000 0.903 91 L HN 0.567 nan 8.230 nan 0.000 0.435 92 S N -1.972 113.714 115.700 -0.023 0.000 2.593 92 S HA 0.021 4.582 4.470 0.152 0.000 0.217 92 S C 1.047 175.637 174.600 -0.016 0.000 0.966 92 S CA -0.165 58.060 58.200 0.042 0.000 0.914 92 S CB -0.122 63.088 63.200 0.016 0.000 0.776 92 S HN 0.294 nan 8.310 nan 0.000 0.523 93 R N -0.105 120.284 120.500 -0.186 0.000 3.651 93 R HA -0.064 4.367 4.340 0.152 0.000 0.292 93 R C -0.559 175.568 176.300 -0.288 0.000 1.161 93 R CA 0.557 56.279 56.100 -0.629 0.000 0.787 93 R CB -2.823 27.047 30.300 -0.718 0.000 1.249 93 R HN 0.636 nan 8.270 nan 0.000 0.476 94 I N 0.937 121.515 120.570 0.014 0.000 2.752 94 I HA -0.113 4.148 4.170 0.152 0.000 0.287 94 I C 1.757 178.011 176.117 0.228 0.000 1.188 94 I CA 0.258 61.609 61.300 0.086 0.000 1.427 94 I CB 0.642 38.684 38.000 0.070 0.000 1.365 94 I HN 0.171 nan 8.210 nan 0.000 0.585 95 E N 4.703 124.984 120.200 0.135 0.000 2.107 95 E HA -0.048 4.393 4.350 0.152 0.000 0.191 95 E C 0.333 176.977 176.600 0.074 0.000 0.982 95 E CA 1.078 57.558 56.400 0.133 0.000 0.809 95 E CB 0.085 29.828 29.700 0.072 0.000 0.756 95 E HN 0.481 nan 8.360 nan 0.000 0.459 96 K N -0.467 119.959 120.400 0.044 0.000 2.578 96 K HA 0.328 4.739 4.320 0.152 0.000 0.269 96 K C -1.891 174.712 176.600 0.004 0.000 0.941 96 K CA -0.438 55.867 56.287 0.030 0.000 0.847 96 K CB 2.435 34.926 32.500 -0.015 0.000 1.397 96 K HN -0.089 nan 8.250 nan 0.000 0.422 97 V N 5.072 125.040 119.914 0.091 0.000 2.495 97 V HA 0.629 4.840 4.120 0.152 0.000 0.298 97 V C -1.460 174.718 176.094 0.141 0.000 1.031 97 V CA -0.669 61.695 62.300 0.106 0.000 0.871 97 V CB 1.352 33.308 31.823 0.222 0.000 0.988 97 V HN 0.659 nan 8.190 nan 0.000 0.432 98 I N 8.291 128.846 120.570 -0.025 0.000 2.418 98 I HA 0.600 4.862 4.170 0.152 0.000 0.287 98 I C -0.469 175.752 176.117 0.174 0.000 1.008 98 I CA -0.161 61.115 61.300 -0.040 0.000 1.104 98 I CB 1.542 39.393 38.000 -0.248 0.000 1.264 98 I HN 0.618 nan 8.210 nan 0.000 0.438 99 F N 2.020 122.116 119.950 0.243 0.000 2.563 99 F HA 0.682 5.324 4.527 0.192 0.000 0.316 99 F C 0.702 176.725 175.800 0.372 0.000 1.076 99 F CA -0.874 57.281 58.000 0.259 0.000 0.921 99 F CB 1.505 40.620 39.000 0.191 0.000 1.209 99 F HN 0.367 nan 8.300 nan 0.000 0.462 100 S N 0.101 116.083 115.700 0.470 0.000 2.540 100 S HA 0.742 5.303 4.470 0.152 0.000 0.218 100 S C 0.162 175.048 174.600 0.477 0.000 0.977 100 S CA 0.209 58.643 58.200 0.391 0.000 0.918 100 S CB -0.112 63.255 63.200 0.277 0.000 0.806 100 S HN 1.152 nan 8.310 nan 0.000 0.496 101 A N 0.803 123.965 122.820 0.570 0.000 2.606 101 A HA 0.737 5.148 4.320 0.152 0.000 0.293 101 A C -1.279 176.486 177.584 0.302 0.000 1.082 101 A CA -0.903 51.402 52.037 0.446 0.000 0.685 101 A CB 0.824 19.980 19.000 0.260 0.000 1.284 101 A HN 0.298 nan 8.150 nan 0.000 0.408 102 L N 0.690 121.981 121.223 0.112 0.000 2.344 102 L HA 0.539 4.971 4.340 0.152 0.000 0.272 102 L C -0.643 176.222 176.870 -0.009 0.000 1.035 102 L CA -0.754 54.052 54.840 -0.057 0.000 0.807 102 L CB 1.572 43.526 42.059 -0.174 0.000 1.237 102 L HN 0.728 nan 8.230 nan 0.000 0.442 103 D N 1.624 121.991 120.400 -0.056 0.000 2.462 103 D HA 0.075 4.807 4.640 0.152 0.000 0.249 103 D C 0.658 176.952 176.300 -0.010 0.000 1.117 103 D CA -0.324 53.686 54.000 0.016 0.000 0.900 103 D CB 1.048 41.865 40.800 0.029 0.000 1.039 103 D HN 0.297 nan 8.370 nan 0.000 0.516 104 K N 2.585 122.980 120.400 -0.008 0.000 2.152 104 K HA -0.125 4.286 4.320 0.152 0.000 0.206 104 K C 1.039 177.593 176.600 -0.076 0.000 1.048 104 K CA 1.135 57.394 56.287 -0.047 0.000 0.933 104 K CB 0.343 32.821 32.500 -0.036 0.000 0.721 104 K HN 0.386 nan 8.250 nan 0.000 0.447 105 K N -1.270 119.096 120.400 -0.057 0.000 2.128 105 K HA -0.049 4.362 4.320 0.152 0.000 0.202 105 K C 1.434 177.804 176.600 -0.383 0.000 1.050 105 K CA 1.120 57.272 56.287 -0.226 0.000 0.966 105 K CB 0.030 32.369 32.500 -0.268 0.000 0.759 105 K HN 0.253 nan 8.250 nan 0.000 0.454 106 H N -1.043 118.016 119.070 -0.019 0.000 2.986 106 H HA 0.209 4.849 4.556 0.140 0.000 0.267 106 H C 0.455 175.771 175.328 -0.021 0.000 1.072 106 H CA -0.319 55.731 56.048 0.003 0.000 1.202 106 H CB 0.339 30.122 29.762 0.036 0.000 1.535 106 H HN 0.094 nan 8.280 nan 0.000 0.522 107 G N 1.002 109.822 108.800 0.033 0.000 2.150 107 G HA2 0.164 4.216 3.960 0.152 0.000 0.250 107 G HA3 0.164 4.216 3.960 0.152 0.000 0.250 107 G C 0.957 175.811 174.900 -0.077 0.000 1.179 107 G CA 0.440 45.492 45.100 -0.080 0.000 0.934 107 G HN 0.514 nan 8.290 nan 0.000 0.453 108 G N 1.045 109.786 108.800 -0.098 0.000 3.393 108 G HA2 0.277 4.329 3.960 0.152 0.000 0.255 108 G HA3 0.277 4.329 3.960 0.152 0.000 0.255 108 G C 0.945 175.766 174.900 -0.131 0.000 1.097 108 G CA 0.472 45.547 45.100 -0.042 0.000 0.780 108 G HN 0.528 nan 8.290 nan 0.000 0.540 109 V N -0.073 119.660 119.914 -0.302 0.000 2.854 109 V HA 0.054 4.265 4.120 0.152 0.000 0.236 109 V C 2.116 177.914 176.094 -0.492 0.000 1.157 109 V CA 1.406 63.427 62.300 -0.465 0.000 1.187 109 V CB 0.822 32.222 31.823 -0.705 0.000 0.949 109 V HN 0.293 nan 8.190 nan 0.000 0.488 110 V N -4.613 115.041 119.914 -0.434 0.000 3.426 110 V HA 0.340 4.551 4.120 0.152 0.000 0.279 110 V C 1.464 177.448 176.094 -0.184 0.000 1.544 110 V CA 0.828 62.950 62.300 -0.298 0.000 1.017 110 V CB 0.574 32.212 31.823 -0.308 0.000 0.821 110 V HN 0.269 nan 8.190 nan 0.000 0.432 111 S N 1.415 116.999 115.700 -0.193 0.000 2.297 111 S HA 0.115 4.676 4.470 0.152 0.000 0.200 111 S C 1.778 176.284 174.600 -0.157 0.000 1.011 111 S CA 1.489 59.598 58.200 -0.153 0.000 0.938 111 S CB 0.164 63.276 63.200 -0.145 0.000 0.924 111 S HN 0.361 nan 8.310 nan 0.000 0.504 112 V N 0.590 120.409 119.914 -0.157 0.000 2.273 112 V HA 0.156 4.367 4.120 0.152 0.000 0.242 112 V C 0.264 176.119 176.094 -0.397 0.000 1.035 112 V CA 1.336 63.480 62.300 -0.261 0.000 1.013 112 V CB -0.433 31.282 31.823 -0.181 0.000 0.652 112 V HN 0.258 nan 8.190 nan 0.000 0.452 113 F N -0.574 119.326 119.950 -0.083 0.000 2.593 113 F HA 0.512 4.991 4.527 -0.080 0.000 0.320 113 F C 0.013 175.762 175.800 -0.086 0.000 1.060 113 F CA -1.051 56.908 58.000 -0.069 0.000 0.940 113 F CB 1.300 40.264 39.000 -0.060 0.000 1.268 113 F HN -0.135 nan 8.300 nan 0.000 0.475 114 N N 2.265 121.069 118.700 0.172 0.000 3.194 114 N HA 0.268 5.099 4.740 0.152 0.000 0.271 114 N C 0.910 176.473 175.510 0.088 0.000 1.308 114 N CA -0.027 53.061 53.050 0.064 0.000 1.042 114 N CB 0.241 38.772 38.487 0.074 0.000 1.310 114 N HN 0.388 nan 8.380 nan 0.000 0.502 115 I N 0.091 120.702 120.570 0.069 0.000 2.286 115 I HA -0.179 4.083 4.170 0.152 0.000 0.248 115 I C 1.512 177.692 176.117 0.105 0.000 1.115 115 I CA 0.941 62.281 61.300 0.067 0.000 1.392 115 I CB -0.289 37.748 38.000 0.061 0.000 1.065 115 I HN 0.386 nan 8.210 nan 0.000 0.418 116 L N 0.306 121.584 121.223 0.093 0.000 2.240 116 L HA -0.089 4.342 4.340 0.152 0.000 0.211 116 L C 1.482 178.453 176.870 0.168 0.000 1.106 116 L CA 1.453 56.378 54.840 0.142 0.000 0.793 116 L CB -0.802 41.373 42.059 0.193 0.000 0.927 116 L HN 0.186 nan 8.230 nan 0.000 0.446 117 D N -0.689 119.814 120.400 0.172 0.000 2.325 117 D HA -0.010 4.721 4.640 0.152 0.000 0.225 117 D C 0.523 176.891 176.300 0.113 0.000 1.096 117 D CA 0.074 54.176 54.000 0.169 0.000 0.844 117 D CB 0.244 41.173 40.800 0.216 0.000 0.925 117 D HN 0.188 nan 8.370 nan 0.000 0.513 118 E N 2.410 122.670 120.200 0.099 0.000 2.104 118 E HA 0.032 4.473 4.350 0.152 0.000 0.278 118 E C -1.508 175.132 176.600 0.067 0.000 1.127 118 E CA -1.674 54.772 56.400 0.077 0.000 0.897 118 E CB 1.373 31.116 29.700 0.071 0.000 1.043 118 E HN 0.081 nan 8.360 nan 0.000 0.410 119 P HA -0.076 nan 4.420 nan 0.000 0.236 119 P C 0.727 178.050 177.300 0.039 0.000 1.172 119 P CA 0.671 63.796 63.100 0.042 0.000 0.759 119 P CB 0.312 32.034 31.700 0.036 0.000 0.843 120 T N 0.024 114.606 114.554 0.046 0.000 3.023 120 T HA 0.066 4.508 4.350 0.152 0.000 0.266 120 T C 0.992 175.727 174.700 0.058 0.000 1.093 120 T CA 0.279 62.406 62.100 0.046 0.000 1.129 120 T CB -0.304 68.590 68.868 0.043 0.000 0.899 120 T HN 0.120 nan 8.240 nan 0.000 0.491 121 L N 3.145 124.409 121.223 0.070 0.000 2.380 121 L HA 0.284 4.715 4.340 0.152 0.000 0.273 121 L C 1.489 178.384 176.870 0.042 0.000 1.138 121 L CA -0.708 54.175 54.840 0.071 0.000 0.832 121 L CB 0.334 42.443 42.059 0.082 0.000 1.124 121 L HN 0.165 nan 8.230 nan 0.000 0.454 122 N N 0.574 119.298 118.700 0.040 0.000 2.171 122 N HA -0.171 4.660 4.740 0.152 0.000 0.184 122 N C 0.583 176.121 175.510 0.046 0.000 1.021 122 N CA 0.841 53.910 53.050 0.030 0.000 0.854 122 N CB -0.201 38.296 38.487 0.016 0.000 0.994 122 N HN 0.716 nan 8.380 nan 0.000 0.426 123 H N -0.161 118.879 119.070 -0.051 0.000 2.517 123 H HA 0.486 5.133 4.556 0.151 0.000 0.317 123 H C -0.841 174.474 175.328 -0.022 0.000 1.080 123 H CA -1.108 54.905 56.048 -0.058 0.000 1.301 123 H CB 0.786 30.487 29.762 -0.103 0.000 1.425 123 H HN 0.067 nan 8.280 nan 0.000 0.471 124 R N 4.327 124.523 120.500 -0.508 0.000 2.229 124 R HA 0.368 4.800 4.340 0.152 0.000 0.332 124 R C -1.532 174.467 176.300 -0.502 0.000 0.989 124 R CA -0.624 55.271 56.100 -0.343 0.000 0.842 124 R CB 0.390 30.590 30.300 -0.167 0.000 1.119 124 R HN 0.468 nan 8.270 nan 0.000 0.456 125 V N 6.009 125.778 119.914 -0.243 0.000 2.432 125 V HA 0.224 4.435 4.120 0.152 0.000 0.271 125 V C 0.318 176.446 176.094 0.057 0.000 1.046 125 V CA -0.443 61.811 62.300 -0.078 0.000 0.945 125 V CB 1.021 32.891 31.823 0.077 0.000 0.992 125 V HN 0.739 nan 8.190 nan 0.000 0.471 126 K N 5.898 126.314 120.400 0.026 0.000 2.168 126 K HA 0.404 4.815 4.320 0.152 0.000 0.258 126 K C -0.399 176.302 176.600 0.168 0.000 1.010 126 K CA -0.174 56.122 56.287 0.015 0.000 0.929 126 K CB 0.975 33.449 32.500 -0.045 0.000 0.998 126 K HN 0.855 nan 8.250 nan 0.000 0.479 127 W N 0.730 122.062 121.300 0.053 0.000 3.118 127 W HA 0.543 5.330 4.660 0.212 0.000 0.328 127 W C -1.495 175.046 176.519 0.038 0.000 1.239 127 W CA -0.705 56.701 57.345 0.102 0.000 1.176 127 W CB 1.182 30.788 29.460 0.245 0.000 1.433 127 W HN 0.636 nan 8.180 nan 0.000 0.562 128 E N 1.974 122.373 120.200 0.332 0.000 2.291 128 E HA 0.221 4.662 4.350 0.152 0.000 0.276 128 E C -2.267 174.210 176.600 -0.205 0.000 0.896 128 E CA -0.682 55.772 56.400 0.089 0.000 0.774 128 E CB 2.553 32.258 29.700 0.008 0.000 1.227 128 E HN 0.400 nan 8.360 nan 0.000 0.413 129 Y N 5.083 125.230 120.300 -0.254 0.000 2.425 129 Y HA 0.308 4.962 4.550 0.172 0.000 0.347 129 Y C -1.842 173.993 175.900 -0.108 0.000 0.976 129 Y CA -0.878 56.927 58.100 -0.492 0.000 1.190 129 Y CB 0.395 38.804 38.460 -0.085 0.000 1.136 129 Y HN 0.535 nan 8.280 nan 0.000 0.517 130 Y N 9.953 130.069 120.300 -0.307 0.000 2.919 130 Y HA 0.467 5.107 4.550 0.149 0.000 0.341 130 Y C -2.458 173.251 175.900 -0.318 0.000 1.045 130 Y CA -3.372 54.570 58.100 -0.263 0.000 1.218 130 Y CB 0.530 38.949 38.460 -0.068 0.000 1.137 130 Y HN 0.497 nan 8.280 nan 0.000 0.577 131 P HA 0.023 nan 4.420 nan 0.000 0.262 131 P C -0.929 176.295 177.300 -0.127 0.000 1.182 131 P CA 0.591 63.420 63.100 -0.451 0.000 0.761 131 P CB 1.208 32.510 31.700 -0.663 0.000 0.795 132 L N 2.750 123.998 121.223 0.042 0.000 2.471 132 L HA 0.174 4.606 4.340 0.152 0.000 0.263 132 L C 1.516 178.435 176.870 0.082 0.000 0.985 132 L CA -0.531 54.354 54.840 0.074 0.000 0.868 132 L CB 1.784 43.922 42.059 0.132 0.000 1.203 132 L HN 0.235 nan 8.230 nan 0.000 0.429 133 E N 1.731 121.965 120.200 0.056 0.000 2.171 133 E HA -0.283 4.159 4.350 0.152 0.000 0.197 133 E C 1.659 178.297 176.600 0.063 0.000 0.997 133 E CA 1.885 58.324 56.400 0.066 0.000 0.810 133 E CB 0.255 29.982 29.700 0.045 0.000 0.738 133 E HN 0.638 nan 8.360 nan 0.000 0.467 134 E N -0.740 119.488 120.200 0.048 0.000 2.118 134 E HA -0.245 4.196 4.350 0.152 0.000 0.195 134 E C 1.835 178.458 176.600 0.038 0.000 0.992 134 E CA 1.105 57.523 56.400 0.030 0.000 0.804 134 E CB -0.221 29.488 29.700 0.015 0.000 0.741 134 E HN 0.372 nan 8.360 nan 0.000 0.458 135 A N 0.282 123.143 122.820 0.069 0.000 1.930 135 A HA -0.117 4.294 4.320 0.152 0.000 0.217 135 A C 2.335 179.975 177.584 0.093 0.000 1.175 135 A CA 1.600 53.687 52.037 0.084 0.000 0.627 135 A CB -0.366 18.712 19.000 0.130 0.000 0.815 135 A HN 0.258 nan 8.150 nan 0.000 0.443 136 S N -0.188 115.581 115.700 0.114 0.000 2.383 136 S HA -0.125 4.436 4.470 0.152 0.000 0.227 136 S C 1.773 176.438 174.600 0.109 0.000 1.026 136 S CA 1.375 59.651 58.200 0.126 0.000 0.981 136 S CB -0.245 63.038 63.200 0.138 0.000 0.818 136 S HN 0.713 nan 8.310 nan 0.000 0.472 137 E N 0.753 121.001 120.200 0.080 0.000 2.106 137 E HA -0.086 4.355 4.350 0.152 0.000 0.192 137 E C 1.994 178.626 176.600 0.053 0.000 0.984 137 E CA 0.613 57.052 56.400 0.064 0.000 0.806 137 E CB -0.204 29.516 29.700 0.034 0.000 0.750 137 E HN 0.236 nan 8.360 nan 0.000 0.458 138 L N 0.905 122.143 121.223 0.026 0.000 2.046 138 L HA -0.153 4.279 4.340 0.152 0.000 0.208 138 L C 2.145 179.076 176.870 0.102 0.000 1.077 138 L CA 1.304 56.143 54.840 -0.002 0.000 0.747 138 L CB -0.337 41.704 42.059 -0.030 0.000 0.896 138 L HN 0.119 nan 8.230 nan 0.000 0.432 139 L N -1.414 119.856 121.223 0.078 0.000 2.056 139 L HA -0.126 4.305 4.340 0.152 0.000 0.207 139 L C 2.494 179.450 176.870 0.143 0.000 1.078 139 L CA 1.795 56.654 54.840 0.031 0.000 0.749 139 L CB -0.599 41.494 42.059 0.056 0.000 0.901 139 L HN 0.247 nan 8.230 nan 0.000 0.433 140 S N -0.723 115.110 115.700 0.221 0.000 2.368 140 S HA -0.237 4.324 4.470 0.152 0.000 0.225 140 S C 1.881 176.630 174.600 0.248 0.000 1.030 140 S CA 1.455 59.822 58.200 0.279 0.000 0.999 140 S CB -0.334 62.981 63.200 0.192 0.000 0.844 140 S HN 0.529 nan 8.310 nan 0.000 0.459 141 E N 0.184 120.508 120.200 0.207 0.000 2.077 141 E HA -0.190 4.251 4.350 0.152 0.000 0.193 141 E C 1.840 178.634 176.600 0.324 0.000 0.989 141 E CA 1.060 57.593 56.400 0.222 0.000 0.800 141 E CB -0.176 29.613 29.700 0.148 0.000 0.746 141 E HN 0.565 nan 8.360 nan 0.000 0.452 142 F N 0.322 120.416 119.950 0.240 0.000 2.069 142 F HA -0.214 4.405 4.527 0.153 0.000 0.298 142 F C 1.837 177.597 175.800 -0.067 0.000 1.113 142 F CA 1.718 59.720 58.000 0.003 0.000 1.214 142 F CB -0.564 38.285 39.000 -0.252 0.000 0.978 142 F HN -0.009 nan 8.300 nan 0.000 0.474 143 F N 0.663 120.649 119.950 0.060 0.000 2.269 143 F HA -0.173 4.442 4.527 0.146 0.000 0.301 143 F C 2.534 178.262 175.800 -0.121 0.000 1.082 143 F CA 1.297 59.242 58.000 -0.093 0.000 1.360 143 F CB -0.420 38.648 39.000 0.114 0.000 1.041 143 F HN 0.007 nan 8.300 nan 0.000 0.512 144 K N 0.722 121.199 120.400 0.129 0.000 2.031 144 K HA -0.139 4.273 4.320 0.152 0.000 0.205 144 K C 1.890 178.486 176.600 -0.007 0.000 1.049 144 K CA 0.959 57.288 56.287 0.070 0.000 0.939 144 K CB 0.050 32.605 32.500 0.092 0.000 0.717 144 K HN -0.066 nan 8.250 nan 0.000 0.438 145 K N 1.151 121.523 120.400 -0.045 0.000 2.442 145 K HA -0.118 4.293 4.320 0.152 0.000 0.198 145 K C 1.888 178.378 176.600 -0.182 0.000 1.044 145 K CA 0.406 56.639 56.287 -0.090 0.000 0.948 145 K CB -0.185 32.264 32.500 -0.084 0.000 0.762 145 K HN 0.186 nan 8.250 nan 0.000 0.472 146 L N 1.125 122.204 121.223 -0.241 0.000 1.993 146 L HA -0.051 4.381 4.340 0.152 0.000 0.206 146 L C 2.551 179.357 176.870 -0.108 0.000 1.074 146 L CA 1.593 56.289 54.840 -0.240 0.000 0.746 146 L CB -0.492 41.428 42.059 -0.233 0.000 0.896 146 L HN 0.012 nan 8.230 nan 0.000 0.435 147 R N -0.158 120.307 120.500 -0.058 0.000 2.091 147 R HA -0.132 4.300 4.340 0.152 0.000 0.238 147 R C 0.628 176.910 176.300 -0.031 0.000 1.136 147 R CA 1.375 57.456 56.100 -0.032 0.000 0.959 147 R CB -0.386 29.906 30.300 -0.013 0.000 0.856 147 R HN 0.472 nan 8.270 nan 0.000 0.437 148 N N 1.687 120.369 118.700 -0.031 0.000 3.105 148 N HA -0.032 4.800 4.740 0.152 0.000 0.309 148 N C -0.879 174.612 175.510 -0.031 0.000 1.291 148 N CA 0.487 53.523 53.050 -0.022 0.000 1.153 148 N CB -0.501 37.979 38.487 -0.012 0.000 1.447 148 N HN 0.415 nan 8.380 nan 0.000 0.555 149 N N 0.000 118.679 118.700 -0.034 0.000 1.763 149 N HA 0.000 4.831 4.740 0.152 0.000 0.220 149 N CA 0.000 53.029 53.050 -0.035 0.000 0.885 149 N CB 0.000 38.456 38.487 -0.051 0.000 1.341 149 N HN 0.000 nan 8.380 nan 0.000 0.667