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 2bp2_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFNGMIK cKIPSSEPLL DFNNYGcYcG LGGSGTPVDD LDRccQTHDN DATA SEQUENCE cYKQAKKLDS cKVLVDNPYT NNYSYScSNN EITcSSENNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKVP YNKEHKNLDK KNc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.066 52.037 0.049 0.000 0.836 1 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 2 L N 2.215 123.488 121.223 0.085 0.000 2.354 2 L HA 0.143 4.483 4.340 0.000 0.000 0.212 2 L C 2.188 179.132 176.870 0.123 0.000 1.091 2 L CA 1.713 56.646 54.840 0.155 0.000 0.828 2 L CB -0.342 41.837 42.059 0.200 0.000 0.973 2 L HN 0.948 nan 8.230 nan 0.000 0.461 3 W N 0.021 121.399 121.300 0.131 0.000 2.318 3 W HA -0.279 4.381 4.660 0.000 0.000 0.313 3 W C 1.562 178.162 176.519 0.135 0.000 1.221 3 W CA 1.253 58.659 57.345 0.101 0.000 1.266 3 W CB -1.249 28.250 29.460 0.064 0.000 1.150 3 W HN 0.327 nan 8.180 nan 0.000 0.496 4 Q N -0.139 119.018 119.800 -1.071 0.000 2.245 4 Q HA -0.044 4.296 4.340 0.000 0.000 0.201 4 Q C 1.902 177.767 176.000 -0.224 0.000 0.955 4 Q CA 1.128 56.345 55.803 -0.977 0.000 0.870 4 Q CB -1.634 26.112 28.738 -1.653 0.000 0.945 4 Q HN 0.299 nan 8.270 nan 0.000 0.461 5 F N 2.586 122.412 119.950 -0.208 0.000 2.259 5 F HA -0.011 4.516 4.527 0.000 0.000 0.298 5 F C 1.646 177.405 175.800 -0.069 0.000 1.088 5 F CA 1.105 59.060 58.000 -0.075 0.000 1.358 5 F CB -0.268 38.763 39.000 0.051 0.000 1.040 5 F HN 0.265 nan 8.300 nan 0.000 0.505 6 N N 0.466 119.115 118.700 -0.085 0.000 2.512 6 N HA -0.055 4.685 4.740 0.000 0.000 0.183 6 N C 1.823 177.270 175.510 -0.104 0.000 1.073 6 N CA 1.129 54.087 53.050 -0.154 0.000 0.911 6 N CB -0.409 38.082 38.487 0.006 0.000 0.964 6 N HN 0.387 nan 8.380 nan 0.000 0.447 7 G N 0.368 109.148 108.800 -0.034 0.000 2.492 7 G HA2 -0.015 3.945 3.960 0.000 0.000 0.214 7 G HA3 -0.015 3.945 3.960 0.000 0.000 0.214 7 G C 1.668 176.563 174.900 -0.008 0.000 1.147 7 G CA -0.014 45.148 45.100 0.105 0.000 0.809 7 G HN 0.172 nan 8.290 nan 0.000 0.533 8 M N 0.419 119.861 119.600 -0.264 0.000 2.067 8 M HA -0.010 4.470 4.480 0.000 0.000 0.260 8 M C 2.627 178.774 176.300 -0.254 0.000 1.069 8 M CA 1.395 56.476 55.300 -0.365 0.000 1.117 8 M CB -0.627 31.745 32.600 -0.380 0.000 1.334 8 M HN 0.222 nan 8.290 nan 0.000 0.407 9 I N 0.100 120.451 120.570 -0.366 0.000 2.226 9 I HA -0.293 3.877 4.170 0.000 0.000 0.245 9 I C 2.020 178.062 176.117 -0.126 0.000 1.100 9 I CA 1.343 62.461 61.300 -0.304 0.000 1.374 9 I CB -0.571 37.184 38.000 -0.408 0.000 1.057 9 I HN 0.277 nan 8.210 nan 0.000 0.413 10 K N 0.139 120.496 120.400 -0.071 0.000 2.504 10 K HA -0.090 4.230 4.320 0.000 0.000 0.195 10 K C 2.068 178.680 176.600 0.020 0.000 1.036 10 K CA 0.659 56.948 56.287 0.004 0.000 0.984 10 K CB -0.289 32.230 32.500 0.032 0.000 0.788 10 K HN 0.455 nan 8.250 nan 0.000 0.488 11 c N 1.131 119.738 118.600 0.013 0.000 2.500 11 c HA 0.039 4.609 4.570 0.000 0.000 0.279 11 c C 2.273 176.376 174.090 0.022 0.000 1.288 11 c CA 0.794 57.151 56.329 0.046 0.000 1.710 11 c CB -0.137 42.413 42.510 0.067 0.000 2.052 11 c HN 0.270 nan 8.230 nan 0.000 0.488 12 K N 0.509 120.902 120.400 -0.012 0.000 2.128 12 K HA 0.309 4.629 4.320 0.000 0.000 0.202 12 K C 0.439 177.038 176.600 -0.001 0.000 1.050 12 K CA 0.966 57.243 56.287 -0.016 0.000 0.966 12 K CB -0.165 32.302 32.500 -0.055 0.000 0.759 12 K HN 0.489 nan 8.250 nan 0.000 0.454 13 I N 1.769 122.340 120.570 0.002 0.000 2.621 13 I HA 0.144 4.314 4.170 0.000 0.000 0.276 13 I C -2.070 174.072 176.117 0.042 0.000 1.118 13 I CA -1.639 59.683 61.300 0.037 0.000 1.159 13 I CB 2.006 40.055 38.000 0.083 0.000 1.357 13 I HN -0.118 nan 8.210 nan 0.000 0.513 14 P HA -0.124 nan 4.420 nan 0.000 0.217 14 P C 1.426 178.737 177.300 0.019 0.000 1.151 14 P CA 1.084 64.199 63.100 0.025 0.000 0.828 14 P CB 0.224 31.936 31.700 0.021 0.000 0.788 15 S N -2.678 113.028 115.700 0.010 0.000 2.603 15 S HA 0.095 4.565 4.470 0.000 0.000 0.220 15 S C 1.182 175.774 174.600 -0.013 0.000 0.967 15 S CA -0.153 58.042 58.200 -0.007 0.000 0.920 15 S CB -0.840 62.348 63.200 -0.021 0.000 0.773 15 S HN -0.071 nan 8.310 nan 0.000 0.529 16 S N 1.371 117.080 115.700 0.015 0.000 2.596 16 S HA 0.275 4.745 4.470 0.000 0.000 0.260 16 S C 0.022 174.639 174.600 0.028 0.000 1.336 16 S CA -0.143 58.080 58.200 0.039 0.000 0.993 16 S CB 0.334 63.627 63.200 0.156 0.000 0.923 16 S HN 0.411 nan 8.310 nan 0.000 0.567 17 E N 1.504 121.720 120.200 0.028 0.000 3.554 17 E HA 0.171 4.521 4.350 0.000 0.000 0.286 17 E C -2.147 174.481 176.600 0.047 0.000 1.173 17 E CA -1.022 55.393 56.400 0.026 0.000 1.117 17 E CB 1.064 30.762 29.700 -0.004 0.000 1.323 17 E HN 0.354 nan 8.360 nan 0.000 0.394 18 P HA -0.169 nan 4.420 nan 0.000 0.216 18 P C 1.592 178.997 177.300 0.175 0.000 1.150 18 P CA 0.816 64.082 63.100 0.276 0.000 0.843 18 P CB 0.407 32.233 31.700 0.211 0.000 0.787 19 L N -1.604 119.678 121.223 0.098 0.000 2.131 19 L HA -0.129 4.211 4.340 0.000 0.000 0.210 19 L C 2.687 179.595 176.870 0.064 0.000 1.092 19 L CA 1.287 56.179 54.840 0.086 0.000 0.759 19 L CB -0.762 41.340 42.059 0.073 0.000 0.903 19 L HN 0.035 nan 8.230 nan 0.000 0.435 20 L N -0.816 120.428 121.223 0.034 0.000 2.084 20 L HA -0.118 4.222 4.340 0.000 0.000 0.202 20 L C 2.245 179.087 176.870 -0.047 0.000 1.074 20 L CA 1.084 55.922 54.840 -0.004 0.000 0.757 20 L CB -0.383 41.665 42.059 -0.018 0.000 0.918 20 L HN 0.232 nan 8.230 nan 0.000 0.444 21 D N 0.001 120.314 120.400 -0.146 0.000 2.103 21 D HA -0.119 4.522 4.640 0.000 0.000 0.199 21 D C 1.648 177.744 176.300 -0.340 0.000 0.978 21 D CA 1.462 55.245 54.000 -0.363 0.000 0.829 21 D CB -0.084 40.232 40.800 -0.808 0.000 0.981 21 D HN 0.217 nan 8.370 nan 0.000 0.464 22 F N 0.605 120.538 119.950 -0.028 0.000 2.660 22 F HA 0.190 4.717 4.527 0.000 0.000 0.302 22 F C 0.973 176.749 175.800 -0.039 0.000 1.103 22 F CA -0.434 57.483 58.000 -0.139 0.000 1.340 22 F CB -0.482 38.278 39.000 -0.401 0.000 1.048 22 F HN -0.217 nan 8.300 nan 0.000 0.551 23 N N 0.523 119.302 118.700 0.132 0.000 2.463 23 N HA 0.084 4.824 4.740 0.000 0.000 0.270 23 N C -0.232 175.366 175.510 0.147 0.000 1.205 23 N CA -0.274 52.853 53.050 0.129 0.000 0.974 23 N CB 0.307 38.848 38.487 0.091 0.000 1.197 23 N HN 0.074 nan 8.380 nan 0.000 0.504 24 N N 0.783 119.559 118.700 0.127 0.000 2.667 24 N HA -0.276 4.465 4.740 0.000 0.000 0.263 24 N C -2.049 173.541 175.510 0.133 0.000 1.038 24 N CA 0.688 53.796 53.050 0.097 0.000 0.749 24 N CB -0.951 37.572 38.487 0.061 0.000 0.892 24 N HN 0.402 nan 8.380 nan 0.000 0.546 25 Y N 0.418 120.724 120.300 0.009 0.000 2.331 25 Y HA 0.527 5.077 4.550 0.000 0.000 0.326 25 Y C 0.854 176.758 175.900 0.007 0.000 1.020 25 Y CA 0.591 58.679 58.100 -0.021 0.000 1.136 25 Y CB 0.872 39.295 38.460 -0.061 0.000 1.157 25 Y HN 0.406 nan 8.280 nan 0.000 0.444 26 G N 2.741 111.293 108.800 -0.413 0.000 2.578 26 G HA2 -0.331 3.629 3.960 0.000 0.000 0.275 26 G HA3 -0.331 3.629 3.960 0.000 0.000 0.275 26 G C 0.744 175.632 174.900 -0.019 0.000 1.271 26 G CA 0.062 45.046 45.100 -0.193 0.000 0.941 26 G HN 0.858 nan 8.290 nan 0.000 0.564 27 c N -1.028 117.617 118.600 0.074 0.000 2.673 27 c HA 0.423 4.994 4.570 0.000 0.000 0.264 27 c C 1.938 176.010 174.090 -0.029 0.000 1.304 27 c CA 1.315 57.650 56.329 0.011 0.000 1.727 27 c CB -1.192 41.335 42.510 0.027 0.000 1.932 27 c HN 0.490 nan 8.230 nan 0.000 0.563 28 Y N -1.960 118.387 120.300 0.077 0.000 2.452 28 Y HA 0.229 4.779 4.550 0.000 0.000 0.262 28 Y C 1.452 177.427 175.900 0.125 0.000 1.089 28 Y CA -0.388 57.769 58.100 0.095 0.000 1.262 28 Y CB -0.058 38.461 38.460 0.099 0.000 1.236 28 Y HN 0.041 nan 8.280 nan 0.000 0.512 29 c N 2.549 121.327 118.600 0.295 0.000 2.624 29 c HA 0.590 5.160 4.570 0.000 0.000 0.397 29 c C 1.055 175.252 174.090 0.178 0.000 1.331 29 c CA 0.576 57.050 56.329 0.242 0.000 1.716 29 c CB -1.225 41.427 42.510 0.236 0.000 2.452 29 c HN 0.736 nan 8.230 nan 0.000 0.586 30 G N 3.414 112.307 108.800 0.155 0.000 2.343 30 G HA2 0.110 4.070 3.960 0.000 0.000 0.465 30 G HA3 0.110 4.070 3.960 0.000 0.000 0.465 30 G C -0.997 173.951 174.900 0.080 0.000 1.282 30 G CA -1.065 44.095 45.100 0.100 0.000 0.996 30 G HN 0.611 nan 8.290 nan 0.000 0.521 31 L N 1.215 122.460 121.223 0.036 0.000 2.474 31 L HA 0.521 4.861 4.340 0.000 0.000 0.259 31 L C 1.991 178.879 176.870 0.031 0.000 1.232 31 L CA 1.469 56.322 54.840 0.023 0.000 0.821 31 L CB 0.020 42.070 42.059 -0.015 0.000 1.108 31 L HN 2.330 nan 8.230 nan 0.000 0.495 32 G N 0.283 109.114 108.800 0.053 0.000 2.595 32 G HA2 0.141 4.101 3.960 0.000 0.000 0.382 32 G HA3 0.141 4.101 3.960 0.000 0.000 0.382 32 G C 0.123 174.983 174.900 -0.067 0.000 1.327 32 G CA -0.255 44.852 45.100 0.011 0.000 0.916 32 G HN 1.470 nan 8.290 nan 0.000 0.547 33 G N -2.447 106.230 108.800 -0.204 0.000 2.026 33 G HA2 0.572 4.532 3.960 0.000 0.000 0.208 33 G HA3 0.572 4.532 3.960 0.000 0.000 0.208 33 G C -0.658 173.783 174.900 -0.764 0.000 1.640 33 G CA 0.872 45.659 45.100 -0.522 0.000 0.946 33 G HN 1.459 nan 8.290 nan 0.000 0.709 34 S N -0.351 115.029 115.700 -0.533 0.000 2.806 34 S HA 0.993 5.463 4.470 0.000 0.000 0.315 34 S C 1.006 175.482 174.600 -0.206 0.000 1.127 34 S CA 0.993 58.991 58.200 -0.337 0.000 0.918 34 S CB 1.322 64.434 63.200 -0.146 0.000 1.240 34 S HN 2.576 nan 8.310 nan 0.000 0.552 35 G N 0.860 109.642 108.800 -0.030 0.000 2.645 35 G HA2 -0.197 3.763 3.960 0.000 0.000 0.246 35 G HA3 -0.197 3.763 3.960 0.000 0.000 0.246 35 G C -0.432 174.578 174.900 0.183 0.000 1.322 35 G CA -0.094 45.034 45.100 0.047 0.000 0.898 35 G HN 0.845 nan 8.290 nan 0.000 0.573 36 T N 3.898 118.533 114.554 0.135 0.000 2.837 36 T HA 0.591 4.941 4.350 0.000 0.000 0.285 36 T C -2.046 172.738 174.700 0.141 0.000 0.984 36 T CA -0.445 61.734 62.100 0.132 0.000 1.049 36 T CB 1.677 70.575 68.868 0.050 0.000 0.947 36 T HN 0.586 nan 8.240 nan 0.000 0.472 37 P HA 0.023 nan 4.420 nan 0.000 0.265 37 P C 1.230 178.542 177.300 0.019 0.000 1.193 37 P CA -0.184 62.976 63.100 0.099 0.000 0.765 37 P CB 0.545 32.232 31.700 -0.021 0.000 0.823 38 V N 0.359 120.253 119.914 -0.034 0.000 2.407 38 V HA -0.023 4.097 4.120 0.000 0.000 0.245 38 V C 0.543 176.552 176.094 -0.142 0.000 1.041 38 V CA 1.721 63.893 62.300 -0.214 0.000 1.040 38 V CB -0.868 30.642 31.823 -0.523 0.000 0.671 38 V HN 0.579 nan 8.190 nan 0.000 0.455 39 D N -2.378 118.027 120.400 0.009 0.000 2.636 39 D HA 0.259 4.899 4.640 0.000 0.000 0.275 39 D C 0.474 176.834 176.300 0.101 0.000 1.130 39 D CA -0.289 53.770 54.000 0.098 0.000 1.031 39 D CB 0.372 41.303 40.800 0.218 0.000 1.451 39 D HN -0.054 nan 8.370 nan 0.000 0.505 40 D N -0.588 119.869 120.400 0.094 0.000 2.092 40 D HA -0.127 4.513 4.640 0.000 0.000 0.193 40 D C 1.963 178.322 176.300 0.098 0.000 0.994 40 D CA 1.077 55.122 54.000 0.076 0.000 0.828 40 D CB -0.064 40.778 40.800 0.071 0.000 0.963 40 D HN 0.278 nan 8.370 nan 0.000 0.450 41 L N 1.673 122.965 121.223 0.116 0.000 2.081 41 L HA -0.194 4.146 4.340 0.000 0.000 0.212 41 L C 1.581 178.515 176.870 0.107 0.000 1.080 41 L CA 1.908 56.794 54.840 0.078 0.000 0.754 41 L CB -0.931 41.084 42.059 -0.074 0.000 0.893 41 L HN -0.162 nan 8.230 nan 0.000 0.433 42 D N -0.958 119.565 120.400 0.206 0.000 2.224 42 D HA -0.152 4.488 4.640 0.000 0.000 0.205 42 D C 2.224 178.587 176.300 0.106 0.000 0.965 42 D CA 0.540 54.679 54.000 0.232 0.000 0.852 42 D CB -0.047 40.899 40.800 0.242 0.000 0.947 42 D HN 0.203 nan 8.370 nan 0.000 0.494 43 R N -0.184 120.342 120.500 0.044 0.000 2.115 43 R HA -0.039 4.302 4.340 0.000 0.000 0.230 43 R C 2.191 178.473 176.300 -0.031 0.000 1.111 43 R CA 0.369 56.435 56.100 -0.057 0.000 0.976 43 R CB -0.886 29.396 30.300 -0.030 0.000 0.870 43 R HN 0.295 nan 8.270 nan 0.000 0.445 44 c N -0.274 118.371 118.600 0.076 0.000 2.393 44 c HA -0.204 4.366 4.570 0.000 0.000 0.276 44 c C 2.957 177.137 174.090 0.150 0.000 1.215 44 c CA 0.925 57.333 56.329 0.132 0.000 1.743 44 c CB -0.955 41.756 42.510 0.336 0.000 2.044 44 c HN 0.590 nan 8.230 nan 0.000 0.464 45 c N -0.419 118.324 118.600 0.238 0.000 2.446 45 c HA -0.126 4.445 4.570 0.000 0.000 0.277 45 c C 2.682 176.826 174.090 0.091 0.000 1.275 45 c CA 1.234 57.718 56.329 0.259 0.000 1.727 45 c CB -1.673 41.025 42.510 0.313 0.000 2.010 45 c HN 0.749 nan 8.230 nan 0.000 0.486 46 Q N 1.106 120.811 119.800 -0.158 0.000 2.135 46 Q HA -0.219 4.122 4.340 0.000 0.000 0.204 46 Q C 1.846 177.699 176.000 -0.246 0.000 0.981 46 Q CA 2.552 57.974 55.803 -0.635 0.000 0.856 46 Q CB -0.200 27.938 28.738 -0.999 0.000 0.902 46 Q HN 0.671 nan 8.270 nan 0.000 0.425 47 T N 0.281 114.765 114.554 -0.118 0.000 2.770 47 T HA -0.172 4.178 4.350 0.000 0.000 0.263 47 T C 1.613 176.299 174.700 -0.022 0.000 1.039 47 T CA 1.162 63.226 62.100 -0.061 0.000 1.142 47 T CB -0.629 68.210 68.868 -0.049 0.000 0.868 47 T HN 0.475 nan 8.240 nan 0.000 0.435 48 H N 1.483 120.489 119.070 -0.107 0.000 2.353 48 H HA -0.163 4.393 4.556 0.000 0.000 0.298 48 H C 1.765 176.990 175.328 -0.172 0.000 1.103 48 H CA 1.930 57.874 56.048 -0.173 0.000 1.293 48 H CB -0.253 29.375 29.762 -0.224 0.000 1.372 48 H HN 0.222 nan 8.280 nan 0.000 0.501 49 D N 0.242 120.590 120.400 -0.086 0.000 2.092 49 D HA -0.144 4.496 4.640 0.000 0.000 0.193 49 D C 1.999 178.300 176.300 0.002 0.000 0.994 49 D CA 1.135 55.117 54.000 -0.030 0.000 0.828 49 D CB -0.345 40.556 40.800 0.168 0.000 0.963 49 D HN 0.421 nan 8.370 nan 0.000 0.450 50 N N -0.336 118.373 118.700 0.015 0.000 2.309 50 N HA -0.114 4.626 4.740 0.000 0.000 0.182 50 N C 1.846 177.391 175.510 0.058 0.000 1.018 50 N CA 0.315 53.386 53.050 0.035 0.000 0.876 50 N CB -0.576 37.921 38.487 0.016 0.000 0.972 50 N HN 0.254 nan 8.380 nan 0.000 0.434 51 c N 0.361 118.989 118.600 0.045 0.000 2.450 51 c HA -0.033 4.538 4.570 0.000 0.000 0.279 51 c C 2.049 176.292 174.090 0.254 0.000 1.335 51 c CA 0.244 56.641 56.329 0.114 0.000 1.749 51 c CB -1.234 41.260 42.510 -0.026 0.000 1.963 51 c HN 0.342 nan 8.230 nan 0.000 0.501 52 Y N 1.224 121.431 120.300 -0.155 0.000 2.544 52 Y HA 0.117 4.667 4.550 0.000 0.000 0.286 52 Y C 2.308 178.133 175.900 -0.125 0.000 1.141 52 Y CA 0.475 58.481 58.100 -0.157 0.000 1.299 52 Y CB -0.489 37.825 38.460 -0.243 0.000 1.030 52 Y HN 0.331 nan 8.280 nan 0.000 0.543 53 K N -0.051 120.394 120.400 0.076 0.000 2.044 53 K HA -0.116 4.204 4.320 0.000 0.000 0.204 53 K C 1.916 178.504 176.600 -0.020 0.000 1.049 53 K CA 0.640 56.935 56.287 0.012 0.000 0.945 53 K CB -0.652 31.864 32.500 0.028 0.000 0.724 53 K HN 0.176 nan 8.250 nan 0.000 0.440 54 Q N 1.298 121.105 119.800 0.012 0.000 1.880 54 Q HA -0.250 4.090 4.340 0.000 0.000 0.243 54 Q C 2.007 177.874 176.000 -0.220 0.000 1.047 54 Q CA 2.705 58.483 55.803 -0.041 0.000 0.893 54 Q CB -1.097 27.740 28.738 0.165 0.000 0.999 54 Q HN 0.280 nan 8.270 nan 0.000 0.419 55 A N 0.675 123.335 122.820 -0.267 0.000 1.899 55 A HA -0.396 3.924 4.320 0.000 0.000 0.230 55 A C 1.833 179.221 177.584 -0.327 0.000 1.593 55 A CA 3.332 55.094 52.037 -0.459 0.000 0.728 55 A CB -1.170 17.752 19.000 -0.131 0.000 0.848 55 A HN 0.622 nan 8.150 nan 0.000 0.490 56 K N -0.894 119.382 120.400 -0.207 0.000 2.442 56 K HA -0.120 4.200 4.320 0.000 0.000 0.198 56 K C 1.753 178.264 176.600 -0.148 0.000 1.044 56 K CA 1.427 57.615 56.287 -0.164 0.000 0.948 56 K CB -0.120 32.297 32.500 -0.139 0.000 0.762 56 K HN 0.387 nan 8.250 nan 0.000 0.472 57 K N 1.154 121.455 120.400 -0.165 0.000 2.228 57 K HA 0.084 4.404 4.320 0.000 0.000 0.202 57 K C 0.473 176.978 176.600 -0.158 0.000 1.051 57 K CA 0.210 56.415 56.287 -0.137 0.000 0.960 57 K CB -0.073 32.351 32.500 -0.126 0.000 0.743 57 K HN 0.050 nan 8.250 nan 0.000 0.458 58 L N 1.518 122.604 121.223 -0.228 0.000 2.525 58 L HA -0.082 4.259 4.340 0.000 0.000 0.278 58 L C 1.184 177.964 176.870 -0.149 0.000 1.218 58 L CA -0.154 54.548 54.840 -0.230 0.000 0.878 58 L CB 0.329 42.191 42.059 -0.328 0.000 1.127 58 L HN 0.131 nan 8.230 nan 0.000 0.492 59 D N 0.654 120.984 120.400 -0.117 0.000 2.144 59 D HA -0.141 4.500 4.640 0.000 0.000 0.199 59 D C 1.890 178.147 176.300 -0.071 0.000 0.984 59 D CA 1.612 55.563 54.000 -0.081 0.000 0.834 59 D CB 0.390 41.151 40.800 -0.064 0.000 0.955 59 D HN 0.648 nan 8.370 nan 0.000 0.465 60 S N -0.775 114.878 115.700 -0.079 0.000 2.345 60 S HA -0.181 4.289 4.470 0.000 0.000 0.220 60 S C 2.453 177.016 174.600 -0.062 0.000 1.031 60 S CA 1.026 59.191 58.200 -0.059 0.000 0.996 60 S CB -0.938 62.227 63.200 -0.058 0.000 0.882 60 S HN 0.412 nan 8.310 nan 0.000 0.445 61 c N 1.824 120.368 118.600 -0.092 0.000 2.403 61 c HA -0.039 4.531 4.570 0.000 0.000 0.282 61 c C 2.646 176.694 174.090 -0.069 0.000 1.297 61 c CA 0.776 57.052 56.329 -0.089 0.000 1.785 61 c CB -1.123 41.306 42.510 -0.134 0.000 1.963 61 c HN 0.478 nan 8.230 nan 0.000 0.507 62 K N 1.249 121.608 120.400 -0.069 0.000 1.970 62 K HA -0.144 4.176 4.320 0.000 0.000 0.225 62 K C 1.640 178.220 176.600 -0.034 0.000 1.045 62 K CA 1.767 58.023 56.287 -0.051 0.000 1.002 62 K CB -0.869 31.599 32.500 -0.052 0.000 0.743 62 K HN 0.386 nan 8.250 nan 0.000 0.445 63 V N 0.321 120.218 119.914 -0.030 0.000 3.515 63 V HA 0.108 4.228 4.120 0.000 0.000 0.298 63 V C 0.391 176.477 176.094 -0.012 0.000 1.206 63 V CA 0.879 63.168 62.300 -0.019 0.000 1.253 63 V CB -1.086 30.726 31.823 -0.018 0.000 1.035 63 V HN 0.347 nan 8.190 nan 0.000 0.428 64 L N -1.293 119.923 121.223 -0.013 0.000 3.467 64 L HA 0.475 4.815 4.340 0.000 0.000 0.315 64 L C 1.442 178.309 176.870 -0.005 0.000 1.184 64 L CA 0.338 55.176 54.840 -0.004 0.000 1.124 64 L CB 0.374 42.431 42.059 -0.003 0.000 1.585 64 L HN 0.109 nan 8.230 nan 0.000 0.617 65 V N 0.689 120.593 119.914 -0.016 0.000 2.745 65 V HA -0.370 3.750 4.120 0.000 0.000 0.150 65 V C 0.669 176.754 176.094 -0.016 0.000 0.454 65 V CA 1.491 63.781 62.300 -0.017 0.000 1.212 65 V CB -1.558 30.261 31.823 -0.006 0.000 1.411 65 V HN 0.798 nan 8.190 nan 0.000 1.061 66 D N 1.356 121.745 120.400 -0.018 0.000 2.461 66 D HA -0.136 4.505 4.640 0.000 0.000 0.231 66 D C 0.260 176.549 176.300 -0.019 0.000 1.208 66 D CA 0.867 54.861 54.000 -0.009 0.000 0.879 66 D CB 0.329 41.124 40.800 -0.008 0.000 1.220 66 D HN 0.784 nan 8.370 nan 0.000 0.480 67 N N 3.493 122.198 118.700 0.007 0.000 2.678 67 N HA 0.111 4.851 4.740 0.000 0.000 0.231 67 N C -1.789 173.729 175.510 0.013 0.000 1.038 67 N CA -1.774 51.288 53.050 0.021 0.000 0.932 67 N CB 1.258 39.794 38.487 0.081 0.000 1.176 67 N HN 0.281 nan 8.380 nan 0.000 0.511 68 P HA -0.240 nan 4.420 nan 0.000 0.216 68 P C 0.917 178.230 177.300 0.022 0.000 1.151 68 P CA 1.569 64.557 63.100 -0.186 0.000 0.953 68 P CB -0.174 31.316 31.700 -0.351 0.000 0.789 69 Y N 0.067 120.411 120.300 0.073 0.000 2.639 69 Y HA -0.083 4.467 4.550 0.000 0.000 0.289 69 Y C 1.821 177.796 175.900 0.124 0.000 1.155 69 Y CA 1.304 59.493 58.100 0.150 0.000 1.379 69 Y CB -1.650 36.895 38.460 0.141 0.000 0.967 69 Y HN 0.188 nan 8.280 nan 0.000 0.569 70 T N -4.245 110.447 114.554 0.231 0.000 3.288 70 T HA 0.127 4.477 4.350 0.000 0.000 0.293 70 T C 0.080 174.862 174.700 0.137 0.000 1.008 70 T CA -0.556 61.649 62.100 0.175 0.000 0.929 70 T CB -0.428 68.526 68.868 0.144 0.000 1.152 70 T HN 0.036 nan 8.240 nan 0.000 0.517 71 N N 2.308 121.083 118.700 0.126 0.000 2.442 71 N HA 0.117 4.857 4.740 0.000 0.000 0.265 71 N C -0.698 174.873 175.510 0.103 0.000 1.138 71 N CA 0.045 53.171 53.050 0.127 0.000 0.956 71 N CB 0.577 39.129 38.487 0.109 0.000 1.067 71 N HN 0.439 nan 8.380 nan 0.000 0.474 72 N N 3.965 122.730 118.700 0.108 0.000 3.170 72 N HA 0.044 4.784 4.740 0.000 0.000 0.305 72 N C -0.355 175.187 175.510 0.053 0.000 1.499 72 N CA -0.498 52.594 53.050 0.070 0.000 1.110 72 N CB 0.295 38.900 38.487 0.197 0.000 1.390 72 N HN 0.497 nan 8.380 nan 0.000 0.508 73 Y N -0.595 119.758 120.300 0.089 0.000 2.330 73 Y HA 0.503 5.053 4.550 0.000 0.000 0.387 73 Y C 0.069 176.075 175.900 0.177 0.000 1.365 73 Y CA -0.782 57.374 58.100 0.094 0.000 1.828 73 Y CB 0.178 38.657 38.460 0.032 0.000 1.696 73 Y HN -0.115 nan 8.280 nan 0.000 0.616 74 S N -0.291 115.604 115.700 0.324 0.000 2.575 74 S HA 0.547 5.017 4.470 0.000 0.000 0.278 74 S C -1.632 173.214 174.600 0.411 0.000 1.139 74 S CA -0.889 57.480 58.200 0.282 0.000 0.954 74 S CB 0.986 64.300 63.200 0.190 0.000 1.054 74 S HN 0.874 nan 8.310 nan 0.000 0.483 75 Y N -0.365 120.064 120.300 0.215 0.000 2.638 75 Y HA 0.891 5.441 4.550 0.000 0.000 0.339 75 Y C -0.671 175.311 175.900 0.136 0.000 1.084 75 Y CA -1.040 57.164 58.100 0.173 0.000 1.068 75 Y CB 1.187 39.763 38.460 0.193 0.000 1.294 75 Y HN 0.759 nan 8.280 nan 0.000 0.480 76 S N 1.037 116.731 115.700 -0.011 0.000 2.549 76 S HA 0.663 5.133 4.470 0.000 0.000 0.280 76 S C -1.635 173.062 174.600 0.162 0.000 1.109 76 S CA -0.661 57.481 58.200 -0.096 0.000 0.905 76 S CB 1.469 64.656 63.200 -0.022 0.000 1.081 76 S HN 1.225 nan 8.310 nan 0.000 0.477 77 c N 3.361 122.020 118.600 0.097 0.000 2.408 77 c HA 0.949 5.519 4.570 0.000 0.000 0.321 77 c C -0.463 173.675 174.090 0.081 0.000 1.245 77 c CA 0.378 56.804 56.329 0.163 0.000 1.523 77 c CB 0.282 42.932 42.510 0.233 0.000 2.178 77 c HN 1.346 nan 8.230 nan 0.000 0.488 78 S N 4.073 119.816 115.700 0.072 0.000 2.542 78 S HA 0.466 4.936 4.470 0.000 0.000 0.276 78 S C -0.690 173.934 174.600 0.040 0.000 1.148 78 S CA -0.650 57.578 58.200 0.046 0.000 0.886 78 S CB 0.861 64.082 63.200 0.033 0.000 1.109 78 S HN 0.981 nan 8.310 nan 0.000 0.458 79 N N 1.779 120.498 118.700 0.032 0.000 2.708 79 N HA -0.226 4.514 4.740 0.000 0.000 0.251 79 N C -0.247 175.279 175.510 0.027 0.000 1.017 79 N CA 1.420 54.486 53.050 0.025 0.000 0.742 79 N CB -2.191 36.308 38.487 0.020 0.000 0.943 79 N HN 0.973 nan 8.380 nan 0.000 0.539 80 N N -2.412 116.309 118.700 0.034 0.000 2.747 80 N HA -0.222 4.518 4.740 0.000 0.000 0.249 80 N C -0.806 174.723 175.510 0.031 0.000 1.107 80 N CA 1.292 54.362 53.050 0.033 0.000 0.707 80 N CB -0.319 38.181 38.487 0.023 0.000 1.054 80 N HN 0.487 nan 8.380 nan 0.000 0.555 81 E N 0.155 120.380 120.200 0.041 0.000 2.312 81 E HA 0.608 4.959 4.350 0.000 0.000 0.267 81 E C -0.486 176.151 176.600 0.061 0.000 0.894 81 E CA -0.718 55.703 56.400 0.035 0.000 0.773 81 E CB 1.512 31.228 29.700 0.026 0.000 1.241 81 E HN 0.224 nan 8.360 nan 0.000 0.432 82 I N 0.860 121.461 120.570 0.052 0.000 2.562 82 I HA 0.406 4.576 4.170 0.000 0.000 0.301 82 I C -0.100 176.071 176.117 0.089 0.000 1.003 82 I CA -0.453 60.908 61.300 0.102 0.000 1.127 82 I CB 2.222 40.251 38.000 0.050 0.000 1.304 82 I HN 0.188 nan 8.210 nan 0.000 0.446 83 T N 3.742 118.384 114.554 0.148 0.000 2.937 83 T HA 0.317 4.667 4.350 0.000 0.000 0.297 83 T C -0.818 173.987 174.700 0.173 0.000 0.991 83 T CA -0.400 61.768 62.100 0.113 0.000 0.990 83 T CB 0.816 69.735 68.868 0.085 0.000 0.991 83 T HN 0.531 nan 8.240 nan 0.000 0.440 84 c N 2.850 121.524 118.600 0.122 0.000 2.347 84 c HA 0.669 5.239 4.570 0.000 0.000 0.353 84 c C 1.379 175.535 174.090 0.110 0.000 1.273 84 c CA -0.942 55.479 56.329 0.154 0.000 1.861 84 c CB 0.031 42.574 42.510 0.055 0.000 2.420 84 c HN 0.938 nan 8.230 nan 0.000 0.542 85 S N 2.494 118.275 115.700 0.135 0.000 2.560 85 S HA 0.002 4.472 4.470 0.000 0.000 0.284 85 S C 1.361 176.005 174.600 0.073 0.000 1.327 85 S CA -0.059 58.197 58.200 0.094 0.000 1.055 85 S CB 0.641 63.901 63.200 0.100 0.000 0.868 85 S HN 0.815 nan 8.310 nan 0.000 0.506 86 S N 2.751 118.482 115.700 0.052 0.000 2.419 86 S HA -0.101 4.369 4.470 0.000 0.000 0.235 86 S C 1.555 176.181 174.600 0.043 0.000 1.019 86 S CA 1.268 59.492 58.200 0.040 0.000 0.982 86 S CB -0.413 62.806 63.200 0.031 0.000 0.789 86 S HN 0.836 nan 8.310 nan 0.000 0.490 87 E N 0.855 121.086 120.200 0.052 0.000 2.463 87 E HA -0.033 4.317 4.350 0.000 0.000 0.201 87 E C 0.105 176.744 176.600 0.065 0.000 1.045 87 E CA 0.166 56.598 56.400 0.054 0.000 0.872 87 E CB -0.215 29.520 29.700 0.057 0.000 0.797 87 E HN 0.611 nan 8.360 nan 0.000 0.538 88 N N 1.966 120.712 118.700 0.076 0.000 2.530 88 N HA 0.023 4.763 4.740 0.000 0.000 0.273 88 N C -0.385 175.162 175.510 0.061 0.000 1.173 88 N CA -0.404 52.700 53.050 0.090 0.000 0.967 88 N CB 0.571 39.123 38.487 0.108 0.000 1.109 88 N HN 0.110 nan 8.380 nan 0.000 0.453 89 N N 0.788 119.523 118.700 0.059 0.000 2.485 89 N HA 0.456 5.196 4.740 0.000 0.000 0.280 89 N C 0.734 176.265 175.510 0.035 0.000 1.205 89 N CA -0.716 52.358 53.050 0.039 0.000 0.959 89 N CB 0.380 38.887 38.487 0.032 0.000 1.206 89 N HN 0.438 nan 8.380 nan 0.000 0.545 90 A N 0.030 122.864 122.820 0.023 0.000 1.899 90 A HA -0.367 3.953 4.320 0.000 0.000 0.230 90 A C 2.340 179.940 177.584 0.027 0.000 1.593 90 A CA 2.513 54.561 52.037 0.019 0.000 0.728 90 A CB -1.642 17.357 19.000 -0.001 0.000 0.848 90 A HN 0.849 nan 8.150 nan 0.000 0.490 91 c N 0.124 118.729 118.600 0.008 0.000 2.659 91 c HA -0.152 4.418 4.570 0.000 0.000 0.289 91 c C 2.898 177.012 174.090 0.039 0.000 1.227 91 c CA 1.803 58.135 56.329 0.005 0.000 1.770 91 c CB -1.475 41.024 42.510 -0.018 0.000 2.066 91 c HN 0.810 nan 8.230 nan 0.000 0.447 92 E N 0.964 121.192 120.200 0.047 0.000 2.455 92 E HA -0.118 4.232 4.350 0.000 0.000 0.202 92 E C 1.798 178.408 176.600 0.015 0.000 1.045 92 E CA 1.304 57.750 56.400 0.076 0.000 0.872 92 E CB -0.281 29.532 29.700 0.189 0.000 0.792 92 E HN 0.689 nan 8.360 nan 0.000 0.542 93 A N 1.180 124.011 122.820 0.018 0.000 1.874 93 A HA -0.016 4.304 4.320 0.000 0.000 0.214 93 A C 1.886 179.418 177.584 -0.086 0.000 1.189 93 A CA 0.704 52.728 52.037 -0.021 0.000 0.615 93 A CB -0.777 18.235 19.000 0.020 0.000 0.830 93 A HN 0.353 nan 8.150 nan 0.000 0.443 94 F N 0.721 120.576 119.950 -0.159 0.000 2.026 94 F HA -0.230 4.297 4.527 0.000 0.000 0.296 94 F C 2.029 177.660 175.800 -0.282 0.000 1.133 94 F CA 1.865 59.753 58.000 -0.186 0.000 1.188 94 F CB -0.126 38.774 39.000 -0.167 0.000 0.968 94 F HN 0.145 nan 8.300 nan 0.000 0.476 95 I N 0.297 120.788 120.570 -0.132 0.000 2.185 95 I HA -0.369 3.801 4.170 0.000 0.000 0.246 95 I C 2.893 178.619 176.117 -0.652 0.000 1.088 95 I CA 1.241 62.288 61.300 -0.420 0.000 1.347 95 I CB -2.014 35.759 38.000 -0.378 0.000 1.041 95 I HN 0.460 nan 8.210 nan 0.000 0.415 96 c N 0.673 118.841 118.600 -0.720 0.000 2.422 96 c HA -0.150 4.420 4.570 0.000 0.000 0.279 96 c C 2.714 176.446 174.090 -0.597 0.000 1.305 96 c CA 1.279 56.993 56.329 -1.025 0.000 1.757 96 c CB -1.388 40.676 42.510 -0.744 0.000 1.962 96 c HN 0.552 nan 8.230 nan 0.000 0.499 97 N N -0.382 118.030 118.700 -0.479 0.000 2.216 97 N HA -0.064 4.676 4.740 0.000 0.000 0.183 97 N C 1.726 177.000 175.510 -0.394 0.000 1.017 97 N CA 1.767 54.576 53.050 -0.402 0.000 0.861 97 N CB -0.448 37.769 38.487 -0.449 0.000 0.986 97 N HN 0.598 nan 8.380 nan 0.000 0.428 98 c N 0.496 118.815 118.600 -0.468 0.000 2.388 98 c HA -0.109 4.461 4.570 0.000 0.000 0.277 98 c C 2.029 176.041 174.090 -0.131 0.000 1.210 98 c CA 0.840 56.995 56.329 -0.289 0.000 1.743 98 c CB -0.982 41.400 42.510 -0.214 0.000 2.047 98 c HN 0.522 nan 8.230 nan 0.000 0.458 99 D N -0.201 120.054 120.400 -0.243 0.000 2.264 99 D HA -0.072 4.568 4.640 0.000 0.000 0.208 99 D C 2.416 178.717 176.300 0.002 0.000 0.966 99 D CA 0.744 54.501 54.000 -0.406 0.000 0.864 99 D CB -0.468 40.109 40.800 -0.372 0.000 0.933 99 D HN 0.465 nan 8.370 nan 0.000 0.499 100 R N 0.307 120.728 120.500 -0.132 0.000 2.075 100 R HA 0.026 4.366 4.340 0.000 0.000 0.226 100 R C 1.532 177.752 176.300 -0.134 0.000 1.114 100 R CA 0.608 56.633 56.100 -0.125 0.000 0.972 100 R CB -0.035 30.170 30.300 -0.158 0.000 0.869 100 R HN 0.148 nan 8.270 nan 0.000 0.437 101 N N 0.653 119.263 118.700 -0.151 0.000 2.250 101 N HA -0.041 4.699 4.740 0.000 0.000 0.181 101 N C 1.584 176.977 175.510 -0.195 0.000 1.017 101 N CA 1.158 54.119 53.050 -0.149 0.000 0.866 101 N CB -0.253 38.150 38.487 -0.141 0.000 0.985 101 N HN 0.136 nan 8.380 nan 0.000 0.429 102 A N 1.146 123.827 122.820 -0.232 0.000 1.858 102 A HA 0.038 4.358 4.320 0.000 0.000 0.216 102 A C 2.332 179.390 177.584 -0.877 0.000 1.190 102 A CA 1.962 53.706 52.037 -0.490 0.000 0.617 102 A CB -1.042 17.623 19.000 -0.557 0.000 0.827 102 A HN 0.278 nan 8.150 nan 0.000 0.443 103 A N -0.251 122.257 122.820 -0.521 0.000 1.940 103 A HA -0.129 4.191 4.320 0.000 0.000 0.219 103 A C 2.128 179.504 177.584 -0.346 0.000 1.176 103 A CA 1.719 53.452 52.037 -0.506 0.000 0.631 103 A CB -0.604 18.245 19.000 -0.252 0.000 0.814 103 A HN 0.529 nan 8.150 nan 0.000 0.446 104 I N -1.588 118.838 120.570 -0.240 0.000 2.333 104 I HA -0.214 3.956 4.170 0.000 0.000 0.246 104 I C 2.612 178.667 176.117 -0.104 0.000 1.106 104 I CA 0.711 61.929 61.300 -0.135 0.000 1.411 104 I CB -0.548 37.392 38.000 -0.100 0.000 1.082 104 I HN 0.537 nan 8.210 nan 0.000 0.420 105 c N 1.517 120.026 118.600 -0.151 0.000 2.303 105 c HA -0.308 4.262 4.570 0.000 0.000 0.273 105 c C 2.836 176.957 174.090 0.051 0.000 1.154 105 c CA 1.389 57.673 56.329 -0.076 0.000 1.784 105 c CB -1.083 41.339 42.510 -0.146 0.000 1.993 105 c HN 0.454 nan 8.230 nan 0.000 0.430 106 F N 2.009 121.880 119.950 -0.133 0.000 2.063 106 F HA -0.153 4.374 4.527 0.000 0.000 0.298 106 F C 2.934 178.674 175.800 -0.100 0.000 1.109 106 F CA 1.925 59.817 58.000 -0.180 0.000 1.212 106 F CB -1.850 36.874 39.000 -0.459 0.000 0.973 106 F HN 0.464 nan 8.300 nan 0.000 0.480 107 S N -0.480 115.267 115.700 0.078 0.000 2.419 107 S HA -0.184 4.286 4.470 0.000 0.000 0.235 107 S C 1.784 176.419 174.600 0.057 0.000 1.019 107 S CA 1.053 59.283 58.200 0.050 0.000 0.982 107 S CB -0.303 62.901 63.200 0.007 0.000 0.789 107 S HN 0.110 nan 8.310 nan 0.000 0.490 108 K N 1.255 121.688 120.400 0.054 0.000 2.444 108 K HA 0.324 4.644 4.320 0.000 0.000 0.193 108 K C 0.220 176.859 176.600 0.064 0.000 1.024 108 K CA 0.055 56.370 56.287 0.046 0.000 1.077 108 K CB 0.226 32.741 32.500 0.025 0.000 0.833 108 K HN 0.614 nan 8.250 nan 0.000 0.517 109 V N -1.984 117.985 119.914 0.092 0.000 3.188 109 V HA 0.612 4.732 4.120 0.000 0.000 0.305 109 V C -2.695 173.468 176.094 0.115 0.000 1.232 109 V CA -2.369 59.987 62.300 0.094 0.000 1.043 109 V CB 1.808 33.690 31.823 0.097 0.000 1.068 109 V HN -0.121 nan 8.190 nan 0.000 0.439 110 P HA 0.299 nan 4.420 nan 0.000 0.278 110 P C -1.693 175.703 177.300 0.160 0.000 1.238 110 P CA -0.003 63.170 63.100 0.122 0.000 0.794 110 P CB 0.894 32.649 31.700 0.092 0.000 0.955 111 Y N 2.497 122.822 120.300 0.042 0.000 2.842 111 Y HA 0.265 4.815 4.550 0.000 0.000 0.334 111 Y C -0.013 175.918 175.900 0.052 0.000 1.019 111 Y CA -1.175 56.948 58.100 0.038 0.000 1.258 111 Y CB -0.247 38.187 38.460 -0.043 0.000 1.106 111 Y HN 0.233 nan 8.280 nan 0.000 0.545 112 N N 5.760 124.516 118.700 0.094 0.000 2.394 112 N HA -0.081 4.659 4.740 0.000 0.000 0.288 112 N C 1.268 176.714 175.510 -0.107 0.000 1.272 112 N CA 0.346 53.373 53.050 -0.039 0.000 1.004 112 N CB 0.535 38.938 38.487 -0.140 0.000 1.393 112 N HN 0.746 nan 8.380 nan 0.000 0.488 113 K N 1.866 122.320 120.400 0.091 0.000 2.189 113 K HA -0.250 4.070 4.320 0.000 0.000 0.207 113 K C 0.976 177.523 176.600 -0.088 0.000 1.046 113 K CA 1.345 57.702 56.287 0.116 0.000 0.928 113 K CB 0.081 32.650 32.500 0.115 0.000 0.720 113 K HN 0.400 nan 8.250 nan 0.000 0.458 114 E N 1.435 121.491 120.200 -0.241 0.000 2.347 114 E HA -0.176 4.174 4.350 0.000 0.000 0.196 114 E C 0.643 177.060 176.600 -0.305 0.000 1.008 114 E CA 1.174 57.418 56.400 -0.260 0.000 0.852 114 E CB -0.527 29.034 29.700 -0.231 0.000 0.783 114 E HN 0.772 nan 8.360 nan 0.000 0.505 115 H N 0.292 119.182 119.070 -0.300 0.000 2.517 115 H HA 0.229 4.785 4.556 0.000 0.000 0.282 115 H C 0.111 174.989 175.328 -0.749 0.000 1.023 115 H CA -0.447 55.307 56.048 -0.490 0.000 1.169 115 H CB 0.298 29.732 29.762 -0.547 0.000 1.454 115 H HN -0.144 nan 8.280 nan 0.000 0.556 116 K N 1.702 121.847 120.400 -0.424 0.000 2.349 116 K HA 0.025 4.345 4.320 0.000 0.000 0.288 116 K C -0.427 176.110 176.600 -0.104 0.000 1.058 116 K CA -0.313 55.851 56.287 -0.206 0.000 0.953 116 K CB -0.331 32.220 32.500 0.086 0.000 0.997 116 K HN 0.381 nan 8.250 nan 0.000 0.477 117 N N 2.166 120.823 118.700 -0.072 0.000 2.771 117 N HA -0.224 4.517 4.740 0.000 0.000 0.249 117 N C -0.553 174.918 175.510 -0.064 0.000 1.069 117 N CA 0.361 53.387 53.050 -0.041 0.000 0.688 117 N CB -1.198 37.279 38.487 -0.017 0.000 0.928 117 N HN 0.502 nan 8.380 nan 0.000 0.551 118 L N 0.250 121.414 121.223 -0.098 0.000 2.474 118 L HA 0.105 4.445 4.340 0.000 0.000 0.259 118 L C 0.821 177.658 176.870 -0.056 0.000 1.232 118 L CA 0.266 55.057 54.840 -0.083 0.000 0.821 118 L CB 0.393 42.385 42.059 -0.113 0.000 1.108 118 L HN 0.273 nan 8.230 nan 0.000 0.495 119 D N 1.268 121.640 120.400 -0.047 0.000 2.329 119 D HA 0.041 4.681 4.640 0.000 0.000 0.232 119 D C 0.276 176.551 176.300 -0.042 0.000 1.088 119 D CA -0.539 53.439 54.000 -0.037 0.000 0.835 119 D CB 1.424 42.206 40.800 -0.029 0.000 1.078 119 D HN 0.289 nan 8.370 nan 0.000 0.495 120 K N 3.101 123.476 120.400 -0.041 0.000 2.587 120 K HA -0.174 4.146 4.320 0.000 0.000 0.196 120 K C 1.034 177.609 176.600 -0.042 0.000 1.046 120 K CA 0.692 56.951 56.287 -0.047 0.000 0.930 120 K CB -0.146 32.328 32.500 -0.042 0.000 0.771 120 K HN 0.356 nan 8.250 nan 0.000 0.492 121 K N 0.437 120.816 120.400 -0.035 0.000 2.314 121 K HA 0.060 4.381 4.320 0.000 0.000 0.198 121 K C 1.003 177.582 176.600 -0.034 0.000 1.045 121 K CA 0.574 56.843 56.287 -0.031 0.000 0.988 121 K CB -0.077 32.408 32.500 -0.024 0.000 0.783 121 K HN 0.349 nan 8.250 nan 0.000 0.484 122 N N -0.777 117.897 118.700 -0.042 0.000 2.521 122 N HA -0.010 4.730 4.740 0.000 0.000 0.188 122 N C -0.298 175.181 175.510 -0.052 0.000 1.146 122 N CA 0.024 53.044 53.050 -0.049 0.000 0.893 122 N CB 0.112 38.561 38.487 -0.062 0.000 0.975 122 N HN 0.037 nan 8.380 nan 0.000 0.451 123 c N 0.000 118.570 118.600 -0.050 0.000 2.653 123 c HA 0.000 4.570 4.570 0.000 0.000 0.325 123 c CA 0.000 56.299 56.329 -0.050 0.000 1.963 123 c CB 0.000 42.464 42.510 -0.077 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568