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 1aqd_1_G DATA FIRST_RESID 3 DATA SEQUENCE EEHVIIQAEF YLNPDQSGEF MFDFDGDEIF HVDMAKKETV WRLEEFGRFA DATA SEQUENCE SFEAQGALAN IAVDKANLEI MTKRSNYTPI TNVPPEVTVL TNSPVELREP DATA SEQUENCE NVLIcFIDKF TPPVVNVTWL RNGKPVTTGV SETVFLPRED HLFRKFHYLP DATA SEQUENCE FLPSTEDVYD cRVEHWGLDE PLLKHWE 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.526 176.600 -0.123 0.000 1.382 3 E CA 0.000 56.363 56.400 -0.061 0.000 0.976 3 E CB 0.000 29.668 29.700 -0.053 0.000 0.812 4 E N 1.988 122.108 120.200 -0.134 0.000 2.033 4 E HA -0.141 4.211 4.350 0.002 0.000 0.199 4 E C 0.432 176.598 176.600 -0.723 0.000 1.011 4 E CA 1.389 57.588 56.400 -0.335 0.000 0.815 4 E CB 0.095 29.715 29.700 -0.133 0.000 0.755 4 E HN 0.494 nan 8.360 nan 0.000 0.451 5 H N -2.110 116.961 119.070 0.002 0.000 2.960 5 H HA 0.507 5.064 4.556 0.002 0.000 0.338 5 H C -1.055 174.244 175.328 -0.049 0.000 1.261 5 H CA -0.750 55.265 56.048 -0.055 0.000 1.136 5 H CB 1.911 31.745 29.762 0.120 0.000 1.875 5 H HN -0.161 nan 8.280 nan 0.000 0.550 6 V N 2.289 122.206 119.914 0.005 0.000 2.752 6 V HA 0.281 4.402 4.120 0.002 0.000 0.302 6 V C -0.387 175.748 176.094 0.068 0.000 1.133 6 V CA -0.519 61.798 62.300 0.028 0.000 0.919 6 V CB 2.131 33.935 31.823 -0.031 0.000 1.026 6 V HN 0.470 nan 8.190 nan 0.000 0.429 7 I N 5.586 126.259 120.570 0.172 0.000 2.378 7 I HA 0.571 4.742 4.170 0.002 0.000 0.291 7 I C -0.713 175.495 176.117 0.151 0.000 0.992 7 I CA -0.459 60.992 61.300 0.251 0.000 1.154 7 I CB 1.772 39.977 38.000 0.343 0.000 1.315 7 I HN 0.419 nan 8.210 nan 0.000 0.448 8 I N 5.762 126.378 120.570 0.077 0.000 2.466 8 I HA 0.264 4.436 4.170 0.002 0.000 0.289 8 I C -0.407 175.495 176.117 -0.358 0.000 1.026 8 I CA -0.546 60.702 61.300 -0.086 0.000 1.078 8 I CB 2.038 39.991 38.000 -0.079 0.000 1.249 8 I HN 0.586 nan 8.210 nan 0.000 0.429 9 Q N 5.998 125.440 119.800 -0.596 0.000 2.340 9 Q HA 0.723 5.065 4.340 0.002 0.000 0.259 9 Q C -1.312 174.255 176.000 -0.723 0.000 0.964 9 Q CA -0.579 54.455 55.803 -1.281 0.000 0.900 9 Q CB 1.623 29.669 28.738 -1.152 0.000 1.228 9 Q HN 0.788 nan 8.270 nan 0.000 0.449 10 A N 4.779 127.182 122.820 -0.694 0.000 2.356 10 A HA 0.607 4.928 4.320 0.002 0.000 0.310 10 A C -1.224 176.150 177.584 -0.350 0.000 1.075 10 A CA -0.705 51.113 52.037 -0.366 0.000 0.746 10 A CB 1.155 20.046 19.000 -0.182 0.000 1.221 10 A HN 0.858 nan 8.150 nan 0.000 0.443 11 E N 1.072 121.164 120.200 -0.179 0.000 2.369 11 E HA 0.787 5.138 4.350 0.002 0.000 0.270 11 E C -1.320 175.365 176.600 0.142 0.000 0.909 11 E CA -0.702 55.647 56.400 -0.085 0.000 0.775 11 E CB 2.401 32.080 29.700 -0.036 0.000 1.270 11 E HN 0.742 nan 8.360 nan 0.000 0.445 12 F N -0.804 119.207 119.950 0.100 0.000 2.668 12 F HA 0.648 5.176 4.527 0.002 0.000 0.309 12 F C -2.129 173.763 175.800 0.153 0.000 1.117 12 F CA -1.280 56.790 58.000 0.117 0.000 0.951 12 F CB 1.205 40.275 39.000 0.116 0.000 1.323 12 F HN 0.487 nan 8.300 nan 0.000 0.451 13 Y N 2.777 123.340 120.300 0.439 0.000 2.406 13 Y HA 0.740 5.292 4.550 0.003 0.000 0.340 13 Y C -1.969 174.089 175.900 0.263 0.000 0.975 13 Y CA -1.238 57.044 58.100 0.304 0.000 1.056 13 Y CB 2.015 40.565 38.460 0.149 0.000 1.210 13 Y HN 0.930 nan 8.280 nan 0.000 0.448 14 L N 6.399 127.473 121.223 -0.250 0.000 2.356 14 L HA 0.618 4.960 4.340 0.002 0.000 0.277 14 L C -1.634 175.146 176.870 -0.149 0.000 0.996 14 L CA -0.314 54.447 54.840 -0.131 0.000 0.822 14 L CB 1.347 43.322 42.059 -0.141 0.000 1.256 14 L HN 0.652 nan 8.230 nan 0.000 0.413 15 N N 4.495 123.196 118.700 0.002 0.000 2.335 15 N HA 0.590 5.331 4.740 0.002 0.000 0.304 15 N C -2.161 173.351 175.510 0.003 0.000 1.135 15 N CA -1.211 51.862 53.050 0.038 0.000 0.817 15 N CB 1.812 40.365 38.487 0.111 0.000 1.294 15 N HN 0.483 nan 8.380 nan 0.000 0.497 16 P HA 0.142 nan 4.420 nan 0.000 0.256 16 P C -0.587 176.727 177.300 0.022 0.000 1.335 16 P CA 0.350 63.460 63.100 0.016 0.000 0.808 16 P CB 0.292 31.987 31.700 -0.009 0.000 1.305 17 D N 0.034 120.438 120.400 0.007 0.000 2.234 17 D HA -0.080 4.561 4.640 0.002 0.000 0.205 17 D C 0.606 176.897 176.300 -0.015 0.000 0.962 17 D CA 0.554 54.562 54.000 0.013 0.000 0.855 17 D CB -0.212 40.610 40.800 0.037 0.000 0.951 17 D HN -0.030 nan 8.370 nan 0.000 0.500 18 Q N -0.707 119.042 119.800 -0.085 0.000 2.502 18 Q HA -0.136 4.206 4.340 0.002 0.000 0.273 18 Q C -1.015 174.834 176.000 -0.251 0.000 1.127 18 Q CA 0.418 56.180 55.803 -0.068 0.000 0.952 18 Q CB -1.836 26.990 28.738 0.147 0.000 1.333 18 Q HN 0.121 nan 8.270 nan 0.000 0.494 19 S N -0.146 115.314 115.700 -0.399 0.000 2.438 19 S HA 0.771 5.243 4.470 0.002 0.000 0.293 19 S C 0.384 174.789 174.600 -0.325 0.000 1.141 19 S CA -0.133 57.949 58.200 -0.197 0.000 1.080 19 S CB 1.674 64.871 63.200 -0.006 0.000 0.978 19 S HN 0.457 nan 8.310 nan 0.000 0.479 20 G N 1.312 109.991 108.800 -0.201 0.000 2.537 20 G HA2 0.692 4.654 3.960 0.002 0.000 0.308 20 G HA3 0.692 4.654 3.960 0.002 0.000 0.308 20 G C -1.436 173.167 174.900 -0.496 0.000 1.237 20 G CA -0.609 44.365 45.100 -0.209 0.000 0.968 20 G HN 0.590 nan 8.290 nan 0.000 0.481 21 E N -0.465 119.282 120.200 -0.755 0.000 2.321 21 E HA 0.528 4.879 4.350 0.002 0.000 0.278 21 E C -2.221 174.245 176.600 -0.224 0.000 0.902 21 E CA -0.757 55.288 56.400 -0.592 0.000 0.758 21 E CB 2.392 31.458 29.700 -1.057 0.000 1.213 21 E HN 0.283 nan 8.360 nan 0.000 0.426 22 F N 5.884 125.736 119.950 -0.163 0.000 2.536 22 F HA 0.574 5.102 4.527 0.002 0.000 0.322 22 F C -1.289 174.423 175.800 -0.146 0.000 1.144 22 F CA -0.466 57.464 58.000 -0.117 0.000 0.924 22 F CB 1.201 40.187 39.000 -0.022 0.000 1.181 22 F HN 0.568 nan 8.300 nan 0.000 0.438 23 M N 4.463 123.687 119.600 -0.626 0.000 2.773 23 M HA 0.658 5.140 4.480 0.002 0.000 0.270 23 M C -2.331 173.454 176.300 -0.859 0.000 1.238 23 M CA -0.748 54.237 55.300 -0.525 0.000 0.832 23 M CB 1.711 34.195 32.600 -0.193 0.000 1.672 23 M HN 0.274 nan 8.290 nan 0.000 0.480 24 F N 0.311 119.802 119.950 -0.765 0.000 2.522 24 F HA 0.740 5.268 4.527 0.002 0.000 0.324 24 F C -0.612 175.048 175.800 -0.233 0.000 1.077 24 F CA -0.086 57.605 58.000 -0.515 0.000 0.944 24 F CB 1.715 40.370 39.000 -0.575 0.000 1.175 24 F HN 0.719 nan 8.300 nan 0.000 0.468 25 D N 2.479 122.922 120.400 0.072 0.000 2.863 25 D HA 0.204 4.845 4.640 0.002 0.000 0.245 25 D C -1.939 174.487 176.300 0.211 0.000 1.211 25 D CA -0.228 53.839 54.000 0.112 0.000 0.888 25 D CB 1.776 42.588 40.800 0.020 0.000 1.483 25 D HN 0.333 nan 8.370 nan 0.000 0.533 26 F N 3.538 123.543 119.950 0.092 0.000 2.449 26 F HA 0.260 4.788 4.527 0.002 0.000 0.342 26 F C 0.049 175.905 175.800 0.093 0.000 1.127 26 F CA -0.655 57.399 58.000 0.089 0.000 0.975 26 F CB 0.821 39.855 39.000 0.057 0.000 1.146 26 F HN 0.265 nan 8.300 nan 0.000 0.444 27 D N 4.621 124.683 120.400 -0.563 0.000 2.737 27 D HA -0.187 4.454 4.640 0.002 0.000 0.233 27 D C 1.235 177.455 176.300 -0.132 0.000 1.155 27 D CA 1.912 55.665 54.000 -0.412 0.000 0.667 27 D CB -1.098 39.330 40.800 -0.621 0.000 1.060 27 D HN 1.229 nan 8.370 nan 0.000 0.427 28 G N -1.097 107.678 108.800 -0.041 0.000 2.234 28 G HA2 -0.251 3.710 3.960 0.002 0.000 0.235 28 G HA3 -0.251 3.710 3.960 0.002 0.000 0.235 28 G C -0.192 174.761 174.900 0.089 0.000 0.997 28 G CA 0.142 45.262 45.100 0.034 0.000 0.623 28 G HN 0.435 nan 8.290 nan 0.000 0.514 29 D N 1.233 121.697 120.400 0.107 0.000 2.193 29 D HA 0.367 5.009 4.640 0.002 0.000 0.244 29 D C 0.135 176.560 176.300 0.209 0.000 1.064 29 D CA -0.337 53.759 54.000 0.160 0.000 0.845 29 D CB 1.588 42.504 40.800 0.192 0.000 1.148 29 D HN 0.449 nan 8.370 nan 0.000 0.464 30 E N 2.590 122.907 120.200 0.195 0.000 2.415 30 E HA -0.005 4.346 4.350 0.002 0.000 0.260 30 E C 0.754 177.531 176.600 0.295 0.000 1.016 30 E CA -0.093 56.425 56.400 0.196 0.000 0.924 30 E CB 0.606 30.417 29.700 0.186 0.000 0.961 30 E HN 0.457 nan 8.360 nan 0.000 0.459 31 I N 5.140 125.862 120.570 0.254 0.000 2.339 31 I HA 0.010 4.181 4.170 0.002 0.000 0.245 31 I C 0.513 176.908 176.117 0.464 0.000 1.096 31 I CA 0.639 62.167 61.300 0.380 0.000 1.408 31 I CB 0.008 38.187 38.000 0.299 0.000 1.092 31 I HN 0.488 nan 8.210 nan 0.000 0.423 32 F N -0.425 119.589 119.950 0.107 0.000 2.842 32 F HA 0.467 4.996 4.527 0.002 0.000 0.319 32 F C -1.098 174.682 175.800 -0.033 0.000 1.159 32 F CA -1.261 56.652 58.000 -0.144 0.000 0.902 32 F CB 0.783 39.268 39.000 -0.859 0.000 1.311 32 F HN -0.012 nan 8.300 nan 0.000 0.453 33 H N -0.580 118.477 119.070 -0.022 0.000 3.008 33 H HA 0.772 5.329 4.556 0.002 0.000 0.354 33 H C -2.098 173.332 175.328 0.170 0.000 1.252 33 H CA -1.159 54.892 56.048 0.004 0.000 1.117 33 H CB 1.445 31.209 29.762 0.004 0.000 1.857 33 H HN 0.707 nan 8.280 nan 0.000 0.547 34 V N 1.935 122.005 119.914 0.260 0.000 2.394 34 V HA 0.029 4.150 4.120 0.002 0.000 0.282 34 V C 0.297 176.525 176.094 0.223 0.000 1.031 34 V CA -0.476 61.916 62.300 0.154 0.000 0.881 34 V CB 1.112 33.011 31.823 0.127 0.000 0.982 34 V HN 0.752 nan 8.190 nan 0.000 0.451 35 D N 5.635 126.119 120.400 0.140 0.000 2.342 35 D HA 0.064 4.705 4.640 0.002 0.000 0.260 35 D C 1.063 177.438 176.300 0.124 0.000 1.278 35 D CA -0.214 53.892 54.000 0.177 0.000 0.910 35 D CB 1.054 41.928 40.800 0.124 0.000 1.079 35 D HN 0.314 nan 8.370 nan 0.000 0.496 36 M N 3.345 123.021 119.600 0.126 0.000 2.117 36 M HA -0.130 4.351 4.480 0.002 0.000 0.262 36 M C 2.026 178.375 176.300 0.083 0.000 1.065 36 M CA 1.059 56.418 55.300 0.098 0.000 1.114 36 M CB -1.516 31.143 32.600 0.099 0.000 1.361 36 M HN 0.510 nan 8.290 nan 0.000 0.408 37 A N 0.685 123.556 122.820 0.084 0.000 1.845 37 A HA -0.160 4.162 4.320 0.002 0.000 0.215 37 A C 2.215 179.836 177.584 0.062 0.000 1.195 37 A CA 1.620 53.700 52.037 0.071 0.000 0.616 37 A CB -0.574 18.469 19.000 0.072 0.000 0.832 37 A HN 0.503 nan 8.150 nan 0.000 0.443 38 K N -0.525 119.915 120.400 0.066 0.000 2.486 38 K HA 0.033 4.355 4.320 0.002 0.000 0.194 38 K C -0.438 176.191 176.600 0.049 0.000 1.033 38 K CA 0.476 56.796 56.287 0.055 0.000 1.004 38 K CB -0.011 32.523 32.500 0.057 0.000 0.798 38 K HN 0.465 nan 8.250 nan 0.000 0.495 39 K N 1.858 122.291 120.400 0.054 0.000 3.257 39 K HA -0.220 4.101 4.320 0.002 0.000 0.270 39 K C -0.845 175.780 176.600 0.042 0.000 0.984 39 K CA 0.986 57.300 56.287 0.046 0.000 0.739 39 K CB -1.599 30.921 32.500 0.033 0.000 1.351 39 K HN 0.550 nan 8.250 nan 0.000 0.463 40 E N -1.574 118.654 120.200 0.047 0.000 2.366 40 E HA 0.370 4.722 4.350 0.002 0.000 0.278 40 E C -0.969 175.636 176.600 0.008 0.000 0.923 40 E CA -1.183 55.238 56.400 0.036 0.000 0.761 40 E CB 1.572 31.292 29.700 0.033 0.000 1.231 40 E HN -0.020 nan 8.360 nan 0.000 0.443 41 T N 1.708 116.260 114.554 -0.004 0.000 2.834 41 T HA 0.251 4.603 4.350 0.002 0.000 0.298 41 T C -0.318 174.249 174.700 -0.221 0.000 0.966 41 T CA -0.311 61.711 62.100 -0.130 0.000 1.141 41 T CB 0.523 69.278 68.868 -0.189 0.000 0.905 41 T HN 0.310 nan 8.240 nan 0.000 0.535 42 V N 4.714 124.407 119.914 -0.369 0.000 2.357 42 V HA 0.333 4.454 4.120 0.002 0.000 0.284 42 V C -0.551 175.382 176.094 -0.269 0.000 1.018 42 V CA -1.174 60.940 62.300 -0.311 0.000 0.841 42 V CB 0.746 32.281 31.823 -0.479 0.000 0.991 42 V HN 0.844 nan 8.190 nan 0.000 0.437 43 W N 3.731 125.084 121.300 0.088 0.000 2.315 43 W HA 0.525 5.186 4.660 0.002 0.000 0.316 43 W C 1.424 178.038 176.519 0.158 0.000 1.211 43 W CA -0.532 56.946 57.345 0.223 0.000 1.201 43 W CB 0.644 30.229 29.460 0.207 0.000 1.184 43 W HN 0.463 nan 8.180 nan 0.000 0.544 44 R N 1.764 122.519 120.500 0.426 0.000 2.091 44 R HA -0.003 4.338 4.340 0.002 0.000 0.238 44 R C 0.015 176.282 176.300 -0.056 0.000 1.136 44 R CA 1.573 57.803 56.100 0.215 0.000 0.959 44 R CB -0.523 29.964 30.300 0.312 0.000 0.856 44 R HN 0.515 nan 8.270 nan 0.000 0.437 45 L N 0.751 121.721 121.223 -0.423 0.000 2.349 45 L HA 0.280 4.622 4.340 0.002 0.000 0.278 45 L C 1.033 177.659 176.870 -0.405 0.000 0.996 45 L CA -0.523 53.936 54.840 -0.635 0.000 0.825 45 L CB 1.871 43.185 42.059 -1.240 0.000 1.243 45 L HN 0.227 nan 8.230 nan 0.000 0.412 46 E N 2.553 122.652 120.200 -0.168 0.000 2.136 46 E HA -0.299 4.052 4.350 0.002 0.000 0.208 46 E C 1.620 178.144 176.600 -0.126 0.000 1.035 46 E CA 2.411 58.767 56.400 -0.072 0.000 0.838 46 E CB 0.223 29.880 29.700 -0.072 0.000 0.748 46 E HN 0.782 nan 8.360 nan 0.000 0.459 47 E N -0.049 120.051 120.200 -0.167 0.000 2.233 47 E HA -0.239 4.112 4.350 0.002 0.000 0.199 47 E C 1.852 178.432 176.600 -0.034 0.000 1.004 47 E CA 1.123 57.442 56.400 -0.136 0.000 0.819 47 E CB -0.577 29.100 29.700 -0.040 0.000 0.738 47 E HN 0.330 nan 8.360 nan 0.000 0.478 48 F N 1.969 121.864 119.950 -0.091 0.000 2.161 48 F HA 0.019 4.548 4.527 0.003 0.000 0.300 48 F C 2.740 178.096 175.800 -0.740 0.000 1.089 48 F CA 1.081 58.989 58.000 -0.153 0.000 1.282 48 F CB -1.401 37.673 39.000 0.125 0.000 1.010 48 F HN 0.188 nan 8.300 nan 0.000 0.485 49 G N 0.086 108.441 108.800 -0.742 0.000 2.535 49 G HA2 -0.228 3.733 3.960 0.002 0.000 0.218 49 G HA3 -0.228 3.733 3.960 0.002 0.000 0.218 49 G C 1.553 176.066 174.900 -0.644 0.000 1.122 49 G CA 0.421 44.841 45.100 -1.133 0.000 0.769 49 G HN 0.460 nan 8.290 nan 0.000 0.549 50 R N -1.287 118.860 120.500 -0.590 0.000 2.356 50 R HA 0.372 4.714 4.340 0.002 0.000 0.234 50 R C 0.311 176.147 176.300 -0.774 0.000 0.929 50 R CA 0.024 55.738 56.100 -0.643 0.000 1.084 50 R CB -0.126 29.764 30.300 -0.682 0.000 1.105 50 R HN 0.264 nan 8.270 nan 0.000 0.515 51 F N -0.304 119.467 119.950 -0.299 0.000 2.925 51 F HA 0.504 5.032 4.527 0.002 0.000 0.355 51 F C 0.405 176.039 175.800 -0.277 0.000 1.073 51 F CA -0.293 57.560 58.000 -0.246 0.000 1.127 51 F CB 1.131 40.001 39.000 -0.216 0.000 1.123 51 F HN 0.183 nan 8.300 nan 0.000 0.551 52 A N -0.191 122.476 122.820 -0.254 0.000 2.599 52 A HA 0.765 5.087 4.320 0.002 0.000 0.290 52 A C -0.772 176.686 177.584 -0.209 0.000 1.101 52 A CA -0.104 51.805 52.037 -0.213 0.000 0.674 52 A CB 1.115 19.998 19.000 -0.195 0.000 1.277 52 A HN 0.090 nan 8.150 nan 0.000 0.419 53 S N -0.417 115.302 115.700 0.031 0.000 2.599 53 S HA 0.895 5.366 4.470 0.002 0.000 0.287 53 S C -1.159 173.596 174.600 0.259 0.000 1.105 53 S CA -0.563 57.720 58.200 0.138 0.000 0.899 53 S CB 1.690 64.907 63.200 0.028 0.000 1.100 53 S HN 1.880 nan 8.310 nan 0.000 0.482 54 F N 0.950 120.928 119.950 0.048 0.000 2.651 54 F HA 0.412 4.940 4.527 0.002 0.000 0.329 54 F C -1.224 174.521 175.800 -0.093 0.000 1.186 54 F CA -0.429 57.507 58.000 -0.107 0.000 1.046 54 F CB 1.567 40.299 39.000 -0.447 0.000 1.296 54 F HN 0.640 nan 8.300 nan 0.000 0.497 55 E N 4.755 124.449 120.200 -0.843 0.000 2.223 55 E HA 0.338 4.689 4.350 0.002 0.000 0.282 55 E C 0.638 176.932 176.600 -0.510 0.000 1.046 55 E CA 0.324 56.417 56.400 -0.511 0.000 0.857 55 E CB 1.646 31.091 29.700 -0.426 0.000 1.055 55 E HN 0.776 nan 8.360 nan 0.000 0.409 56 A N 4.227 127.009 122.820 -0.064 0.000 1.933 56 A HA -0.226 4.096 4.320 0.002 0.000 0.218 56 A C 1.796 179.377 177.584 -0.006 0.000 1.175 56 A CA 1.095 53.189 52.037 0.095 0.000 0.628 56 A CB -0.131 18.912 19.000 0.071 0.000 0.814 56 A HN 0.428 nan 8.150 nan 0.000 0.444 57 Q N -0.440 119.318 119.800 -0.071 0.000 2.197 57 Q HA -0.175 4.167 4.340 0.002 0.000 0.207 57 Q C 2.111 178.063 176.000 -0.080 0.000 0.984 57 Q CA 1.537 57.301 55.803 -0.064 0.000 0.869 57 Q CB -0.915 27.784 28.738 -0.065 0.000 0.906 57 Q HN 0.696 nan 8.270 nan 0.000 0.426 58 G N 0.571 109.286 108.800 -0.142 0.000 2.408 58 G HA2 -0.146 3.815 3.960 0.002 0.000 0.217 58 G HA3 -0.146 3.815 3.960 0.002 0.000 0.217 58 G C 1.566 176.421 174.900 -0.074 0.000 1.150 58 G CA 1.058 46.094 45.100 -0.107 0.000 0.776 58 G HN 0.464 nan 8.290 nan 0.000 0.542 59 A N 0.865 123.575 122.820 -0.183 0.000 1.902 59 A HA 0.076 4.398 4.320 0.002 0.000 0.217 59 A C 2.388 179.904 177.584 -0.115 0.000 1.181 59 A CA 1.310 53.046 52.037 -0.502 0.000 0.623 59 A CB -0.438 18.074 19.000 -0.814 0.000 0.818 59 A HN 0.357 nan 8.150 nan 0.000 0.443 60 L N -0.855 120.336 121.223 -0.053 0.000 2.265 60 L HA -0.161 4.181 4.340 0.002 0.000 0.215 60 L C 2.832 179.712 176.870 0.017 0.000 1.117 60 L CA 0.945 55.790 54.840 0.008 0.000 0.782 60 L CB -0.514 41.551 42.059 0.010 0.000 0.914 60 L HN 0.421 nan 8.230 nan 0.000 0.441 61 A N -0.069 122.757 122.820 0.009 0.000 1.935 61 A HA -0.089 4.233 4.320 0.002 0.000 0.214 61 A C 2.031 179.640 177.584 0.042 0.000 1.178 61 A CA 1.090 53.138 52.037 0.018 0.000 0.640 61 A CB -0.359 18.648 19.000 0.013 0.000 0.825 61 A HN 0.340 nan 8.150 nan 0.000 0.447 62 N N 0.428 119.176 118.700 0.080 0.000 2.084 62 N HA -0.111 4.630 4.740 0.002 0.000 0.190 62 N C 1.400 176.979 175.510 0.114 0.000 1.030 62 N CA 1.325 54.458 53.050 0.138 0.000 0.849 62 N CB -0.309 38.345 38.487 0.280 0.000 1.012 62 N HN 0.297 nan 8.380 nan 0.000 0.423 63 I N 1.072 121.714 120.570 0.121 0.000 2.315 63 I HA -0.193 3.979 4.170 0.002 0.000 0.251 63 I C 2.069 178.163 176.117 -0.039 0.000 1.125 63 I CA 0.645 62.004 61.300 0.098 0.000 1.392 63 I CB -1.547 36.540 38.000 0.146 0.000 1.065 63 I HN 0.080 nan 8.210 nan 0.000 0.424 64 A N 0.166 122.963 122.820 -0.038 0.000 1.898 64 A HA -0.111 4.210 4.320 0.002 0.000 0.216 64 A C 2.492 180.022 177.584 -0.090 0.000 1.181 64 A CA 1.581 53.563 52.037 -0.091 0.000 0.620 64 A CB -0.841 18.134 19.000 -0.042 0.000 0.819 64 A HN 0.239 nan 8.150 nan 0.000 0.442 65 V N 0.755 120.649 119.914 -0.033 0.000 2.407 65 V HA -0.237 3.885 4.120 0.002 0.000 0.248 65 V C 2.086 178.160 176.094 -0.034 0.000 1.055 65 V CA 2.206 64.494 62.300 -0.020 0.000 1.049 65 V CB -0.861 30.972 31.823 0.017 0.000 0.662 65 V HN 0.467 nan 8.190 nan 0.000 0.455 66 D N 0.059 120.443 120.400 -0.027 0.000 2.117 66 D HA -0.170 4.471 4.640 0.002 0.000 0.197 66 D C 2.158 178.406 176.300 -0.088 0.000 0.987 66 D CA 1.414 55.414 54.000 0.000 0.000 0.829 66 D CB -0.202 40.651 40.800 0.088 0.000 0.961 66 D HN 0.424 nan 8.370 nan 0.000 0.460 67 K N 0.648 120.838 120.400 -0.350 0.000 2.026 67 K HA -0.103 4.218 4.320 0.002 0.000 0.208 67 K C 2.026 178.494 176.600 -0.220 0.000 1.048 67 K CA 1.285 57.204 56.287 -0.613 0.000 0.929 67 K CB -0.044 31.932 32.500 -0.873 0.000 0.713 67 K HN 0.021 nan 8.250 nan 0.000 0.439 68 A N 1.608 124.337 122.820 -0.152 0.000 1.877 68 A HA -0.188 4.134 4.320 0.002 0.000 0.216 68 A C 1.764 179.323 177.584 -0.041 0.000 1.186 68 A CA 1.890 53.882 52.037 -0.075 0.000 0.620 68 A CB -0.654 18.312 19.000 -0.056 0.000 0.822 68 A HN 0.399 nan 8.150 nan 0.000 0.443 69 N N -0.430 118.252 118.700 -0.030 0.000 2.396 69 N HA -0.079 4.663 4.740 0.002 0.000 0.180 69 N C 1.469 176.975 175.510 -0.005 0.000 1.028 69 N CA 1.135 54.178 53.050 -0.013 0.000 0.893 69 N CB -0.428 38.057 38.487 -0.002 0.000 0.967 69 N HN 0.459 nan 8.380 nan 0.000 0.440 70 L N 1.918 123.149 121.223 0.013 0.000 2.056 70 L HA -0.100 4.241 4.340 0.002 0.000 0.207 70 L C 1.861 178.735 176.870 0.007 0.000 1.078 70 L CA 1.645 56.509 54.840 0.040 0.000 0.749 70 L CB -0.697 41.440 42.059 0.130 0.000 0.901 70 L HN 0.199 nan 8.230 nan 0.000 0.433 71 E N -0.246 119.955 120.200 0.003 0.000 2.077 71 E HA -0.251 4.100 4.350 0.002 0.000 0.193 71 E C 2.257 178.826 176.600 -0.052 0.000 0.989 71 E CA 1.831 58.225 56.400 -0.009 0.000 0.800 71 E CB -0.646 29.058 29.700 0.006 0.000 0.746 71 E HN 0.588 nan 8.360 nan 0.000 0.452 72 I N 0.552 121.095 120.570 -0.045 0.000 2.179 72 I HA -0.239 3.933 4.170 0.002 0.000 0.242 72 I C 2.558 178.621 176.117 -0.090 0.000 1.088 72 I CA 0.943 62.209 61.300 -0.058 0.000 1.357 72 I CB -0.220 37.758 38.000 -0.036 0.000 1.051 72 I HN 0.174 nan 8.210 nan 0.000 0.409 73 M N -0.045 119.509 119.600 -0.077 0.000 2.175 73 M HA -0.125 4.357 4.480 0.002 0.000 0.264 73 M C 2.428 178.643 176.300 -0.141 0.000 1.063 73 M CA 1.781 57.030 55.300 -0.086 0.000 1.119 73 M CB -1.348 31.223 32.600 -0.049 0.000 1.377 73 M HN 0.232 nan 8.290 nan 0.000 0.415 74 T N 0.358 114.812 114.554 -0.168 0.000 2.674 74 T HA -0.192 4.160 4.350 0.002 0.000 0.265 74 T C 1.819 176.162 174.700 -0.595 0.000 1.039 74 T CA 1.882 63.824 62.100 -0.264 0.000 1.150 74 T CB -0.210 68.540 68.868 -0.196 0.000 0.864 74 T HN 0.304 nan 8.240 nan 0.000 0.427 75 K N 1.101 121.089 120.400 -0.687 0.000 2.103 75 K HA -0.057 4.264 4.320 0.002 0.000 0.207 75 K C 2.372 178.731 176.600 -0.402 0.000 1.048 75 K CA 1.246 57.022 56.287 -0.852 0.000 0.930 75 K CB -0.112 32.169 32.500 -0.365 0.000 0.716 75 K HN 0.138 nan 8.250 nan 0.000 0.444 76 R N 0.260 120.619 120.500 -0.235 0.000 2.148 76 R HA -0.049 4.293 4.340 0.002 0.000 0.227 76 R C 1.474 177.711 176.300 -0.104 0.000 1.103 76 R CA 1.564 57.589 56.100 -0.124 0.000 0.983 76 R CB -0.117 30.132 30.300 -0.085 0.000 0.874 76 R HN 0.375 nan 8.270 nan 0.000 0.451 77 S N -0.538 115.078 115.700 -0.140 0.000 2.631 77 S HA 0.057 4.528 4.470 0.002 0.000 0.217 77 S C 0.290 174.865 174.600 -0.042 0.000 0.958 77 S CA 0.201 58.353 58.200 -0.081 0.000 0.920 77 S CB 0.082 63.237 63.200 -0.074 0.000 0.776 77 S HN 0.476 nan 8.310 nan 0.000 0.517 78 N N 0.605 119.280 118.700 -0.042 0.000 2.818 78 N HA -0.220 4.521 4.740 0.002 0.000 0.250 78 N C -1.022 174.647 175.510 0.264 0.000 1.108 78 N CA 0.863 53.987 53.050 0.125 0.000 0.745 78 N CB -2.413 36.128 38.487 0.090 0.000 1.104 78 N HN 0.601 nan 8.380 nan 0.000 0.557 79 Y N -3.200 117.098 120.300 -0.004 0.000 3.477 79 Y HA -0.281 4.271 4.550 0.003 0.000 0.216 79 Y C 0.313 176.207 175.900 -0.010 0.000 1.296 79 Y CA 0.964 59.060 58.100 -0.006 0.000 1.535 79 Y CB -2.566 35.889 38.460 -0.009 0.000 1.482 79 Y HN 0.129 nan 8.280 nan 0.000 0.597 80 T N 3.456 118.048 114.554 0.064 0.000 2.738 80 T HA 0.272 4.624 4.350 0.002 0.000 0.293 80 T C -1.152 173.564 174.700 0.027 0.000 0.913 80 T CA -0.884 61.239 62.100 0.039 0.000 1.103 80 T CB 0.714 69.590 68.868 0.014 0.000 0.880 80 T HN 0.202 nan 8.240 nan 0.000 0.526 81 P HA 0.351 nan 4.420 nan 0.000 0.276 81 P C 0.022 177.326 177.300 0.006 0.000 1.252 81 P CA -0.775 62.332 63.100 0.011 0.000 0.802 81 P CB 1.087 32.784 31.700 -0.004 0.000 1.035 82 I N 0.423 120.995 120.570 0.004 0.000 2.634 82 I HA 0.044 4.215 4.170 0.002 0.000 0.284 82 I C 0.020 176.152 176.117 0.024 0.000 1.124 82 I CA 0.016 61.326 61.300 0.018 0.000 1.417 82 I CB 0.692 38.709 38.000 0.030 0.000 1.396 82 I HN 0.286 nan 8.210 nan 0.000 0.571 83 T N 6.934 121.510 114.554 0.035 0.000 2.729 83 T HA 0.189 4.540 4.350 0.002 0.000 0.296 83 T C -0.034 174.718 174.700 0.086 0.000 0.928 83 T CA -0.528 61.599 62.100 0.045 0.000 1.045 83 T CB -0.183 68.706 68.868 0.035 0.000 0.902 83 T HN 0.481 nan 8.240 nan 0.000 0.500 84 N N 2.558 121.326 118.700 0.113 0.000 2.458 84 N HA 0.149 4.891 4.740 0.002 0.000 0.258 84 N C -0.587 175.039 175.510 0.194 0.000 1.219 84 N CA -0.026 53.148 53.050 0.208 0.000 0.902 84 N CB 0.886 39.507 38.487 0.224 0.000 1.076 84 N HN 0.277 nan 8.380 nan 0.000 0.455 85 V N 4.692 124.751 119.914 0.242 0.000 2.409 85 V HA 0.302 4.424 4.120 0.002 0.000 0.290 85 V C -2.020 174.132 176.094 0.096 0.000 1.017 85 V CA -1.606 60.772 62.300 0.129 0.000 0.841 85 V CB 1.870 33.736 31.823 0.071 0.000 1.003 85 V HN 0.572 nan 8.190 nan 0.000 0.426 86 P HA 0.265 nan 4.420 nan 0.000 0.272 86 P C -2.709 174.489 177.300 -0.169 0.000 1.223 86 P CA -1.455 61.611 63.100 -0.057 0.000 0.784 86 P CB 0.456 32.174 31.700 0.031 0.000 0.923 87 P HA 0.251 nan 4.420 nan 0.000 0.281 87 P C -0.446 176.734 177.300 -0.200 0.000 1.249 87 P CA -0.176 62.779 63.100 -0.242 0.000 0.810 87 P CB 1.029 32.414 31.700 -0.526 0.000 1.008 88 E N 0.639 120.730 120.200 -0.182 0.000 2.227 88 E HA 0.359 4.711 4.350 0.002 0.000 0.282 88 E C -0.631 175.816 176.600 -0.255 0.000 1.015 88 E CA -0.794 55.499 56.400 -0.178 0.000 0.823 88 E CB 1.253 30.860 29.700 -0.156 0.000 1.081 88 E HN 0.193 nan 8.360 nan 0.000 0.396 89 V N 3.028 122.820 119.914 -0.202 0.000 2.555 89 V HA 0.408 4.529 4.120 0.002 0.000 0.302 89 V C -0.175 175.855 176.094 -0.106 0.000 1.038 89 V CA -0.570 61.604 62.300 -0.210 0.000 0.887 89 V CB 2.102 33.796 31.823 -0.216 0.000 0.991 89 V HN 0.686 nan 8.190 nan 0.000 0.434 90 T N 3.515 118.035 114.554 -0.057 0.000 2.916 90 T HA 0.614 4.965 4.350 0.002 0.000 0.298 90 T C -0.749 174.009 174.700 0.097 0.000 1.031 90 T CA -0.439 61.698 62.100 0.062 0.000 0.993 90 T CB 1.907 70.871 68.868 0.160 0.000 1.045 90 T HN 0.340 nan 8.240 nan 0.000 0.454 91 V N 5.040 125.027 119.914 0.122 0.000 2.513 91 V HA 0.825 4.946 4.120 0.002 0.000 0.299 91 V C -0.182 176.010 176.094 0.162 0.000 1.035 91 V CA -0.718 61.673 62.300 0.151 0.000 0.889 91 V CB 1.283 33.219 31.823 0.189 0.000 0.988 91 V HN 0.849 nan 8.190 nan 0.000 0.440 92 L N 2.092 123.368 121.223 0.090 0.000 2.801 92 L HA 0.970 5.312 4.340 0.002 0.000 0.264 92 L C -0.491 176.314 176.870 -0.107 0.000 1.086 92 L CA -0.752 54.115 54.840 0.044 0.000 0.920 92 L CB 2.356 44.478 42.059 0.106 0.000 1.529 92 L HN 0.614 nan 8.230 nan 0.000 0.399 93 T N -3.472 111.026 114.554 -0.092 0.000 2.932 93 T HA 0.342 4.694 4.350 0.002 0.000 0.289 93 T C 0.481 175.179 174.700 -0.002 0.000 1.039 93 T CA -0.680 61.352 62.100 -0.114 0.000 1.024 93 T CB 1.652 70.443 68.868 -0.128 0.000 1.090 93 T HN 0.689 nan 8.240 nan 0.000 0.496 94 N N 0.837 119.541 118.700 0.007 0.000 2.149 94 N HA -0.093 4.649 4.740 0.002 0.000 0.188 94 N C 0.613 176.129 175.510 0.009 0.000 1.019 94 N CA 1.583 54.641 53.050 0.012 0.000 0.857 94 N CB -0.037 38.444 38.487 -0.010 0.000 0.997 94 N HN 0.907 nan 8.380 nan 0.000 0.426 95 S N -1.406 114.300 115.700 0.010 0.000 2.643 95 S HA 0.504 4.975 4.470 0.002 0.000 0.270 95 S C -3.096 171.529 174.600 0.042 0.000 1.166 95 S CA -1.321 56.890 58.200 0.019 0.000 0.815 95 S CB 1.787 64.987 63.200 -0.001 0.000 1.139 95 S HN -0.188 nan 8.310 nan 0.000 0.472 96 P HA 0.176 nan 4.420 nan 0.000 0.262 96 P C -0.681 176.666 177.300 0.079 0.000 1.182 96 P CA -0.106 63.040 63.100 0.077 0.000 0.761 96 P CB 0.182 31.917 31.700 0.059 0.000 0.795 97 V N 4.603 124.603 119.914 0.143 0.000 2.614 97 V HA 0.094 4.216 4.120 0.002 0.000 0.291 97 V C 0.706 176.863 176.094 0.105 0.000 1.049 97 V CA 0.470 62.861 62.300 0.153 0.000 1.038 97 V CB 0.232 32.266 31.823 0.351 0.000 0.980 97 V HN 0.538 nan 8.190 nan 0.000 0.481 98 E N 3.728 123.956 120.200 0.048 0.000 2.272 98 E HA 0.488 4.840 4.350 0.002 0.000 0.269 98 E C -1.141 175.469 176.600 0.015 0.000 0.877 98 E CA -0.825 55.593 56.400 0.031 0.000 0.755 98 E CB 2.272 31.975 29.700 0.006 0.000 1.192 98 E HN 0.518 nan 8.360 nan 0.000 0.422 99 L N 2.938 124.181 121.223 0.034 0.000 2.456 99 L HA 0.192 4.534 4.340 0.002 0.000 0.272 99 L C 0.497 177.363 176.870 -0.006 0.000 1.189 99 L CA -0.222 54.636 54.840 0.031 0.000 0.846 99 L CB -0.108 41.981 42.059 0.050 0.000 1.111 99 L HN 0.584 nan 8.230 nan 0.000 0.475 100 R N 0.903 121.389 120.500 -0.022 0.000 3.405 100 R HA -0.170 4.171 4.340 0.002 0.000 0.258 100 R C -0.898 175.362 176.300 -0.067 0.000 1.030 100 R CA 0.612 56.686 56.100 -0.043 0.000 0.691 100 R CB -1.605 28.684 30.300 -0.018 0.000 1.093 100 R HN 0.463 nan 8.270 nan 0.000 0.448 101 E N -0.269 119.869 120.200 -0.103 0.000 2.325 101 E HA 0.275 4.627 4.350 0.002 0.000 0.248 101 E C -2.452 174.029 176.600 -0.198 0.000 0.912 101 E CA -2.606 53.727 56.400 -0.112 0.000 0.782 101 E CB 1.316 30.968 29.700 -0.080 0.000 1.264 101 E HN -0.096 nan 8.360 nan 0.000 0.417 102 P HA -0.075 nan 4.420 nan 0.000 0.263 102 P C -0.077 177.025 177.300 -0.331 0.000 1.168 102 P CA 0.624 63.556 63.100 -0.279 0.000 0.759 102 P CB 0.607 32.202 31.700 -0.175 0.000 0.782 103 N N 1.512 119.895 118.700 -0.529 0.000 3.157 103 N HA 0.553 5.294 4.740 0.002 0.000 0.291 103 N C -1.910 173.475 175.510 -0.207 0.000 1.515 103 N CA -0.501 52.315 53.050 -0.390 0.000 0.807 103 N CB 1.885 40.104 38.487 -0.446 0.000 1.672 103 N HN -0.028 nan 8.380 nan 0.000 0.592 104 V N 1.589 121.522 119.914 0.032 0.000 2.686 104 V HA 0.469 4.590 4.120 0.002 0.000 0.306 104 V C -0.336 175.744 176.094 -0.024 0.000 1.065 104 V CA -0.694 61.647 62.300 0.068 0.000 0.894 104 V CB 1.894 33.720 31.823 0.005 0.000 1.004 104 V HN 0.468 nan 8.190 nan 0.000 0.424 105 L N 5.588 126.627 121.223 -0.308 0.000 2.276 105 L HA 0.556 4.897 4.340 0.002 0.000 0.286 105 L C -0.628 176.161 176.870 -0.136 0.000 1.061 105 L CA -0.161 54.351 54.840 -0.547 0.000 0.807 105 L CB 1.120 42.486 42.059 -1.155 0.000 1.177 105 L HN 0.508 nan 8.230 nan 0.000 0.429 106 I N 3.166 123.790 120.570 0.091 0.000 2.362 106 I HA 0.212 4.384 4.170 0.002 0.000 0.289 106 I C -0.318 175.974 176.117 0.292 0.000 0.994 106 I CA -0.344 61.089 61.300 0.221 0.000 1.158 106 I CB 1.819 39.952 38.000 0.220 0.000 1.315 106 I HN 0.536 nan 8.210 nan 0.000 0.451 107 c N 7.799 126.575 118.600 0.293 0.000 2.239 107 c HA 0.451 5.023 4.570 0.002 0.000 0.325 107 c C -0.313 173.805 174.090 0.045 0.000 1.231 107 c CA -0.563 55.788 56.329 0.036 0.000 1.652 107 c CB -0.562 41.708 42.510 -0.400 0.000 2.284 107 c HN 0.611 nan 8.230 nan 0.000 0.499 108 F N 7.801 127.664 119.950 -0.144 0.000 2.391 108 F HA 0.662 5.191 4.527 0.002 0.000 0.359 108 F C -0.288 175.349 175.800 -0.271 0.000 1.122 108 F CA -1.465 56.356 58.000 -0.299 0.000 1.120 108 F CB 0.543 39.423 39.000 -0.200 0.000 1.142 108 F HN 0.485 nan 8.300 nan 0.000 0.483 109 I N 5.891 126.119 120.570 -0.571 0.000 2.339 109 I HA 0.329 4.500 4.170 0.002 0.000 0.290 109 I C -0.723 175.017 176.117 -0.628 0.000 0.994 109 I CA -0.353 60.621 61.300 -0.544 0.000 1.191 109 I CB 1.385 39.137 38.000 -0.413 0.000 1.343 109 I HN 0.443 nan 8.210 nan 0.000 0.458 110 D N 5.066 125.125 120.400 -0.569 0.000 2.596 110 D HA 0.377 5.018 4.640 0.002 0.000 0.234 110 D C -0.803 175.439 176.300 -0.097 0.000 1.181 110 D CA -0.672 53.065 54.000 -0.440 0.000 0.856 110 D CB 1.508 41.768 40.800 -0.900 0.000 1.498 110 D HN 0.420 nan 8.370 nan 0.000 0.446 111 K N 0.944 121.285 120.400 -0.099 0.000 3.162 111 K HA -0.184 4.138 4.320 0.002 0.000 0.268 111 K C -0.820 175.770 176.600 -0.017 0.000 1.062 111 K CA 0.688 56.921 56.287 -0.090 0.000 0.769 111 K CB -1.966 30.483 32.500 -0.085 0.000 1.274 111 K HN 0.386 nan 8.250 nan 0.000 0.478 112 F N -2.503 117.366 119.950 -0.136 0.000 2.603 112 F HA 0.832 5.360 4.527 0.003 0.000 0.317 112 F C -0.259 175.555 175.800 0.024 0.000 1.066 112 F CA -0.946 56.940 58.000 -0.190 0.000 0.941 112 F CB 2.491 41.204 39.000 -0.478 0.000 1.291 112 F HN -0.147 nan 8.300 nan 0.000 0.472 113 T N 2.585 117.269 114.554 0.216 0.000 3.047 113 T HA 0.478 4.829 4.350 0.002 0.000 0.340 113 T C -3.178 171.762 174.700 0.400 0.000 1.421 113 T CA -1.265 61.000 62.100 0.274 0.000 1.090 113 T CB 2.089 71.061 68.868 0.173 0.000 1.292 113 T HN 0.649 nan 8.240 nan 0.000 0.480 114 P HA 0.366 nan 4.420 nan 0.000 0.276 114 P C -2.675 174.528 177.300 -0.161 0.000 1.261 114 P CA -1.576 61.549 63.100 0.041 0.000 0.800 114 P CB -0.120 31.607 31.700 0.045 0.000 1.066 115 P HA 0.104 nan 4.420 nan 0.000 0.230 115 P C -0.765 175.851 177.300 -1.140 0.000 1.791 115 P CA 0.151 62.334 63.100 -1.529 0.000 1.020 115 P CB -0.327 29.718 31.700 -2.760 0.000 1.977 116 V N 2.524 122.169 119.914 -0.450 0.000 2.532 116 V HA 0.348 4.470 4.120 0.002 0.000 0.294 116 V C -0.152 175.757 176.094 -0.308 0.000 1.036 116 V CA -0.770 61.300 62.300 -0.384 0.000 0.876 116 V CB 2.544 33.969 31.823 -0.663 0.000 1.012 116 V HN 0.148 nan 8.190 nan 0.000 0.432 117 V N 4.616 124.474 119.914 -0.093 0.000 3.049 117 V HA 0.715 4.836 4.120 0.002 0.000 0.309 117 V C -1.443 174.530 176.094 -0.201 0.000 1.148 117 V CA -0.497 61.671 62.300 -0.221 0.000 0.990 117 V CB 2.880 34.507 31.823 -0.328 0.000 1.039 117 V HN 0.847 nan 8.190 nan 0.000 0.430 118 N N 3.078 121.624 118.700 -0.258 0.000 2.442 118 N HA 0.632 5.373 4.740 0.002 0.000 0.274 118 N C -1.171 174.174 175.510 -0.275 0.000 1.002 118 N CA -0.131 52.794 53.050 -0.208 0.000 0.910 118 N CB 1.885 40.270 38.487 -0.171 0.000 1.244 118 N HN 0.500 nan 8.380 nan 0.000 0.492 119 V N 1.581 121.301 119.914 -0.324 0.000 2.495 119 V HA 0.616 4.737 4.120 0.002 0.000 0.298 119 V C 0.074 175.972 176.094 -0.327 0.000 1.031 119 V CA -0.471 61.545 62.300 -0.473 0.000 0.871 119 V CB 1.959 33.221 31.823 -0.936 0.000 0.988 119 V HN 0.556 nan 8.190 nan 0.000 0.432 120 T N 2.793 117.158 114.554 -0.315 0.000 2.893 120 T HA 0.505 4.856 4.350 0.002 0.000 0.293 120 T C -1.185 173.403 174.700 -0.187 0.000 1.027 120 T CA -0.409 61.602 62.100 -0.149 0.000 0.988 120 T CB 1.386 70.213 68.868 -0.067 0.000 1.043 120 T HN 0.582 nan 8.240 nan 0.000 0.461 121 W N 2.440 123.748 121.300 0.013 0.000 2.433 121 W HA 0.685 5.346 4.660 0.002 0.000 0.315 121 W C -0.727 175.830 176.519 0.064 0.000 1.087 121 W CA -0.816 56.558 57.345 0.048 0.000 1.205 121 W CB 0.912 30.418 29.460 0.078 0.000 1.288 121 W HN 0.312 nan 8.180 nan 0.000 0.504 122 L N 3.895 125.326 121.223 0.346 0.000 2.362 122 L HA 0.588 4.930 4.340 0.002 0.000 0.275 122 L C -0.091 176.868 176.870 0.149 0.000 0.998 122 L CA -1.179 53.775 54.840 0.190 0.000 0.820 122 L CB 1.875 43.998 42.059 0.107 0.000 1.270 122 L HN 0.347 nan 8.230 nan 0.000 0.415 123 R N 3.632 124.138 120.500 0.010 0.000 2.360 123 R HA 0.326 4.667 4.340 0.002 0.000 0.318 123 R C -0.484 175.718 176.300 -0.163 0.000 0.950 123 R CA -0.446 55.490 56.100 -0.273 0.000 0.837 123 R CB 0.645 30.790 30.300 -0.258 0.000 1.165 123 R HN 0.761 nan 8.270 nan 0.000 0.458 124 N N 3.487 122.082 118.700 -0.175 0.000 2.714 124 N HA -0.227 4.514 4.740 0.002 0.000 0.252 124 N C 0.677 176.173 175.510 -0.024 0.000 1.014 124 N CA 1.546 54.551 53.050 -0.074 0.000 0.735 124 N CB -1.120 37.325 38.487 -0.070 0.000 0.924 124 N HN 1.111 nan 8.380 nan 0.000 0.540 125 G N -1.380 107.420 108.800 -0.001 0.000 2.245 125 G HA2 -0.380 3.582 3.960 0.002 0.000 0.264 125 G HA3 -0.380 3.582 3.960 0.002 0.000 0.264 125 G C 0.052 174.965 174.900 0.022 0.000 0.985 125 G CA 1.049 46.161 45.100 0.019 0.000 0.625 125 G HN 0.551 nan 8.290 nan 0.000 0.536 126 K N 2.021 122.431 120.400 0.017 0.000 2.159 126 K HA 0.478 4.799 4.320 0.002 0.000 0.266 126 K C -2.394 174.238 176.600 0.052 0.000 0.975 126 K CA -1.971 54.333 56.287 0.028 0.000 0.865 126 K CB 2.126 34.638 32.500 0.020 0.000 1.087 126 K HN 0.072 nan 8.250 nan 0.000 0.446 127 P HA -0.020 nan 4.420 nan 0.000 0.268 127 P C -0.636 176.732 177.300 0.113 0.000 1.204 127 P CA -0.159 63.000 63.100 0.099 0.000 0.768 127 P CB 0.686 32.431 31.700 0.076 0.000 0.842 128 V N 2.459 122.474 119.914 0.169 0.000 2.495 128 V HA 0.425 4.547 4.120 0.002 0.000 0.298 128 V C 1.175 177.367 176.094 0.163 0.000 1.031 128 V CA -0.325 62.068 62.300 0.155 0.000 0.871 128 V CB 1.333 33.264 31.823 0.180 0.000 0.988 128 V HN 0.687 nan 8.190 nan 0.000 0.432 129 T N -1.290 113.333 114.554 0.116 0.000 2.969 129 T HA 0.067 4.419 4.350 0.002 0.000 0.258 129 T C 0.749 175.495 174.700 0.078 0.000 0.962 129 T CA 0.013 62.180 62.100 0.112 0.000 0.903 129 T CB 0.118 69.045 68.868 0.098 0.000 1.177 129 T HN 0.547 nan 8.240 nan 0.000 0.511 130 T N 2.811 117.401 114.554 0.060 0.000 2.822 130 T HA 0.391 4.742 4.350 0.002 0.000 0.288 130 T C 1.570 176.284 174.700 0.023 0.000 0.991 130 T CA 1.108 63.232 62.100 0.040 0.000 1.176 130 T CB -0.034 68.857 68.868 0.038 0.000 0.951 130 T HN 0.759 nan 8.240 nan 0.000 0.526 131 G N 2.352 111.164 108.800 0.020 0.000 2.196 131 G HA2 -0.284 3.678 3.960 0.002 0.000 0.268 131 G HA3 -0.284 3.678 3.960 0.002 0.000 0.268 131 G C 0.438 175.347 174.900 0.015 0.000 0.975 131 G CA 0.356 45.461 45.100 0.007 0.000 0.648 131 G HN 1.306 nan 8.290 nan 0.000 0.538 132 V N -0.717 119.222 119.914 0.042 0.000 2.811 132 V HA 0.793 4.914 4.120 0.002 0.000 0.302 132 V C 0.399 176.570 176.094 0.130 0.000 1.063 132 V CA 0.374 62.729 62.300 0.092 0.000 1.088 132 V CB 1.451 33.380 31.823 0.177 0.000 0.982 132 V HN 1.740 nan 8.190 nan 0.000 0.485 133 S N 2.333 118.147 115.700 0.191 0.000 2.625 133 S HA 0.841 5.313 4.470 0.002 0.000 0.271 133 S C -0.952 173.751 174.600 0.173 0.000 1.161 133 S CA -0.372 57.923 58.200 0.158 0.000 0.820 133 S CB 2.239 65.506 63.200 0.113 0.000 1.137 133 S HN 1.362 nan 8.310 nan 0.000 0.470 134 E N -0.546 119.665 120.200 0.018 0.000 2.423 134 E HA 0.601 4.952 4.350 0.002 0.000 0.280 134 E C -1.070 175.491 176.600 -0.064 0.000 1.030 134 E CA -1.134 55.110 56.400 -0.261 0.000 0.812 134 E CB 1.269 30.345 29.700 -1.040 0.000 1.313 134 E HN 0.782 nan 8.360 nan 0.000 0.456 135 T N -1.746 112.796 114.554 -0.021 0.000 2.912 135 T HA 0.595 4.946 4.350 0.002 0.000 0.280 135 T C 0.932 175.556 174.700 -0.125 0.000 0.989 135 T CA -0.294 61.835 62.100 0.047 0.000 0.995 135 T CB 1.149 70.153 68.868 0.227 0.000 1.077 135 T HN 0.654 nan 8.240 nan 0.000 0.531 136 V N -1.501 118.324 119.914 -0.148 0.000 3.698 136 V HA 0.544 4.665 4.120 0.002 0.000 0.280 136 V C 0.034 176.008 176.094 -0.201 0.000 0.995 136 V CA -1.192 60.952 62.300 -0.260 0.000 1.000 136 V CB -0.590 31.043 31.823 -0.317 0.000 1.248 136 V HN 0.734 nan 8.190 nan 0.000 0.429 137 F N 1.356 121.385 119.950 0.131 0.000 2.467 137 F HA 0.530 5.058 4.527 0.003 0.000 0.362 137 F C 0.384 176.345 175.800 0.267 0.000 1.090 137 F CA -0.205 57.923 58.000 0.213 0.000 1.202 137 F CB 0.152 39.221 39.000 0.116 0.000 1.113 137 F HN 0.248 nan 8.300 nan 0.000 0.541 138 L N 5.964 127.421 121.223 0.390 0.000 2.307 138 L HA 0.449 4.790 4.340 0.002 0.000 0.282 138 L C -2.108 174.905 176.870 0.239 0.000 1.051 138 L CA -2.256 52.758 54.840 0.290 0.000 0.804 138 L CB 1.123 43.347 42.059 0.275 0.000 1.197 138 L HN 0.345 nan 8.230 nan 0.000 0.431 139 P HA 0.212 nan 4.420 nan 0.000 0.272 139 P C -1.029 176.215 177.300 -0.093 0.000 1.240 139 P CA -0.298 62.779 63.100 -0.039 0.000 0.791 139 P CB 0.932 32.615 31.700 -0.029 0.000 0.978 140 R N 0.538 120.908 120.500 -0.217 0.000 2.725 140 R HA 0.187 4.529 4.340 0.002 0.000 0.277 140 R C 1.165 177.310 176.300 -0.259 0.000 0.987 140 R CA -0.725 55.257 56.100 -0.198 0.000 0.901 140 R CB 1.397 31.561 30.300 -0.227 0.000 1.207 140 R HN 0.344 nan 8.270 nan 0.000 0.463 141 E N 1.254 121.312 120.200 -0.236 0.000 2.209 141 E HA -0.192 4.159 4.350 0.002 0.000 0.196 141 E C 0.648 176.878 176.600 -0.618 0.000 0.993 141 E CA 1.631 57.839 56.400 -0.320 0.000 0.819 141 E CB 0.013 29.596 29.700 -0.196 0.000 0.745 141 E HN 0.606 nan 8.360 nan 0.000 0.477 142 D N -1.479 118.631 120.400 -0.483 0.000 2.328 142 D HA -0.064 4.577 4.640 0.002 0.000 0.226 142 D C -0.249 175.759 176.300 -0.486 0.000 1.066 142 D CA -0.022 53.694 54.000 -0.474 0.000 0.861 142 D CB -0.639 40.011 40.800 -0.251 0.000 0.912 142 D HN 0.285 nan 8.370 nan 0.000 0.521 143 H N -1.790 117.126 119.070 -0.257 0.000 2.936 143 H HA -0.135 4.422 4.556 0.003 0.000 0.276 143 H C -0.297 174.701 175.328 -0.550 0.000 1.216 143 H CA 0.273 56.101 56.048 -0.367 0.000 1.132 143 H CB -1.992 27.629 29.762 -0.236 0.000 1.303 143 H HN 0.265 nan 8.280 nan 0.000 0.370 144 L N -0.384 120.540 121.223 -0.500 0.000 2.347 144 L HA 0.633 4.975 4.340 0.002 0.000 0.268 144 L C 0.421 176.773 176.870 -0.863 0.000 1.019 144 L CA -0.957 53.556 54.840 -0.546 0.000 0.806 144 L CB 0.694 42.576 42.059 -0.295 0.000 1.339 144 L HN -0.070 nan 8.230 nan 0.000 0.463 145 F N -0.787 118.820 119.950 -0.571 0.000 2.613 145 F HA 0.674 5.202 4.527 0.002 0.000 0.342 145 F C -0.068 175.395 175.800 -0.562 0.000 1.066 145 F CA -0.779 56.863 58.000 -0.595 0.000 1.002 145 F CB 1.493 40.044 39.000 -0.748 0.000 1.319 145 F HN 0.182 nan 8.300 nan 0.000 0.495 146 R N 0.474 120.983 120.500 0.015 0.000 2.837 146 R HA 0.709 5.050 4.340 0.002 0.000 0.271 146 R C -1.481 174.971 176.300 0.253 0.000 0.993 146 R CA -1.192 54.985 56.100 0.128 0.000 0.931 146 R CB 2.667 33.112 30.300 0.242 0.000 1.206 146 R HN 0.585 nan 8.270 nan 0.000 0.474 147 K N 1.578 122.067 120.400 0.149 0.000 2.578 147 K HA 0.382 4.704 4.320 0.002 0.000 0.269 147 K C -1.826 174.737 176.600 -0.063 0.000 0.941 147 K CA -0.570 55.783 56.287 0.111 0.000 0.847 147 K CB 1.286 33.843 32.500 0.095 0.000 1.397 147 K HN 0.333 nan 8.250 nan 0.000 0.422 148 F N 1.797 121.824 119.950 0.127 0.000 2.520 148 F HA 0.432 4.960 4.527 0.002 0.000 0.322 148 F C -0.147 175.503 175.800 -0.250 0.000 1.103 148 F CA -0.566 57.411 58.000 -0.039 0.000 0.926 148 F CB 1.679 40.557 39.000 -0.204 0.000 1.154 148 F HN 0.468 nan 8.300 nan 0.000 0.453 149 H N 1.154 120.096 119.070 -0.214 0.000 2.569 149 H HA 0.598 5.155 4.556 0.002 0.000 0.357 149 H C -1.462 173.833 175.328 -0.055 0.000 1.153 149 H CA -0.983 55.028 56.048 -0.062 0.000 1.193 149 H CB 1.521 31.289 29.762 0.009 0.000 1.602 149 H HN 0.436 nan 8.280 nan 0.000 0.523 150 Y N 1.272 121.857 120.300 0.476 0.000 2.442 150 Y HA 0.403 4.954 4.550 0.002 0.000 0.344 150 Y C -1.037 174.800 175.900 -0.106 0.000 0.976 150 Y CA -0.978 57.244 58.100 0.204 0.000 1.040 150 Y CB 1.789 40.292 38.460 0.072 0.000 1.228 150 Y HN 0.379 nan 8.280 nan 0.000 0.451 151 L N 6.198 127.200 121.223 -0.368 0.000 2.442 151 L HA 0.646 4.987 4.340 0.002 0.000 0.261 151 L C -2.997 173.666 176.870 -0.346 0.000 1.000 151 L CA -2.416 52.011 54.840 -0.689 0.000 0.882 151 L CB 1.355 42.402 42.059 -1.687 0.000 1.207 151 L HN 0.260 nan 8.230 nan 0.000 0.443 152 P HA 0.303 nan 4.420 nan 0.000 0.271 152 P C -1.313 176.002 177.300 0.025 0.000 1.220 152 P CA 0.260 63.330 63.100 -0.050 0.000 0.768 152 P CB 0.340 32.003 31.700 -0.062 0.000 0.848 153 F N 2.452 122.244 119.950 -0.264 0.000 2.664 153 F HA 0.715 5.243 4.527 0.002 0.000 0.317 153 F C -2.132 173.598 175.800 -0.117 0.000 1.108 153 F CA -1.950 55.928 58.000 -0.202 0.000 0.957 153 F CB 0.772 39.542 39.000 -0.384 0.000 1.365 153 F HN 0.053 nan 8.300 nan 0.000 0.475 154 L N 3.637 124.705 121.223 -0.258 0.000 2.295 154 L HA 0.667 5.008 4.340 0.002 0.000 0.281 154 L C -2.662 174.104 176.870 -0.173 0.000 1.018 154 L CA -2.240 52.416 54.840 -0.307 0.000 0.841 154 L CB 0.884 42.887 42.059 -0.094 0.000 1.218 154 L HN 0.404 nan 8.230 nan 0.000 0.424 155 P HA 0.115 nan 4.420 nan 0.000 0.261 155 P C -1.063 176.347 177.300 0.183 0.000 1.173 155 P CA 0.360 63.512 63.100 0.086 0.000 0.760 155 P CB 0.598 32.300 31.700 0.003 0.000 0.783 156 S N 0.969 116.850 115.700 0.302 0.000 2.543 156 S HA 0.346 4.817 4.470 0.002 0.000 0.274 156 S C 0.923 175.631 174.600 0.179 0.000 1.149 156 S CA -0.032 58.286 58.200 0.197 0.000 0.866 156 S CB 0.471 63.776 63.200 0.175 0.000 1.111 156 S HN 0.426 nan 8.310 nan 0.000 0.457 157 T N 0.680 115.299 114.554 0.107 0.000 2.985 157 T HA 0.116 4.467 4.350 0.002 0.000 0.266 157 T C 1.010 175.743 174.700 0.056 0.000 1.076 157 T CA 1.045 63.187 62.100 0.070 0.000 1.135 157 T CB -0.432 68.463 68.868 0.046 0.000 0.890 157 T HN 0.531 nan 8.240 nan 0.000 0.480 158 E N 1.767 122.003 120.200 0.059 0.000 2.526 158 E HA 0.122 4.474 4.350 0.002 0.000 0.198 158 E C -0.284 176.332 176.600 0.026 0.000 1.091 158 E CA 0.212 56.635 56.400 0.038 0.000 0.880 158 E CB -0.140 29.581 29.700 0.034 0.000 0.873 158 E HN 0.633 nan 8.360 nan 0.000 0.527 159 D N -0.745 119.683 120.400 0.045 0.000 2.527 159 D HA 0.345 4.987 4.640 0.002 0.000 0.233 159 D C -0.534 175.745 176.300 -0.034 0.000 1.063 159 D CA -0.673 53.314 54.000 -0.023 0.000 0.880 159 D CB 2.425 43.206 40.800 -0.033 0.000 1.457 159 D HN -0.114 nan 8.370 nan 0.000 0.475 160 V N -1.318 118.504 119.914 -0.154 0.000 2.914 160 V HA 0.715 4.837 4.120 0.002 0.000 0.314 160 V C -1.501 174.426 176.094 -0.278 0.000 1.084 160 V CA -0.686 61.540 62.300 -0.122 0.000 0.963 160 V CB 1.651 33.490 31.823 0.028 0.000 1.025 160 V HN 0.467 nan 8.190 nan 0.000 0.432 161 Y N 0.249 120.497 120.300 -0.086 0.000 2.499 161 Y HA 0.789 5.340 4.550 0.002 0.000 0.347 161 Y C -0.346 175.552 175.900 -0.004 0.000 0.987 161 Y CA -0.648 57.474 58.100 0.038 0.000 1.044 161 Y CB 2.403 40.943 38.460 0.134 0.000 1.245 161 Y HN 0.738 nan 8.280 nan 0.000 0.461 162 D N 0.820 121.396 120.400 0.294 0.000 2.857 162 D HA 0.225 4.866 4.640 0.002 0.000 0.227 162 D C -1.530 174.850 176.300 0.133 0.000 1.192 162 D CA -0.342 53.774 54.000 0.193 0.000 0.857 162 D CB 2.657 43.544 40.800 0.145 0.000 1.645 162 D HN 0.541 nan 8.370 nan 0.000 0.482 163 c N 2.618 121.161 118.600 -0.095 0.000 2.255 163 c HA 0.502 5.073 4.570 0.002 0.000 0.326 163 c C 0.224 174.117 174.090 -0.329 0.000 1.258 163 c CA -0.549 55.472 56.329 -0.513 0.000 1.676 163 c CB -0.390 41.666 42.510 -0.757 0.000 2.314 163 c HN 0.532 nan 8.230 nan 0.000 0.509 164 R N 4.997 125.311 120.500 -0.310 0.000 2.229 164 R HA 0.668 5.009 4.340 0.002 0.000 0.332 164 R C -1.401 174.728 176.300 -0.285 0.000 0.989 164 R CA -0.295 55.672 56.100 -0.221 0.000 0.842 164 R CB 0.966 31.186 30.300 -0.134 0.000 1.119 164 R HN 0.687 nan 8.270 nan 0.000 0.456 165 V N 4.558 124.312 119.914 -0.268 0.000 2.448 165 V HA 0.294 4.416 4.120 0.002 0.000 0.295 165 V C -0.477 175.478 176.094 -0.232 0.000 1.025 165 V CA -0.729 61.388 62.300 -0.305 0.000 0.859 165 V CB 1.722 33.333 31.823 -0.354 0.000 0.988 165 V HN 0.804 nan 8.190 nan 0.000 0.431 166 E N 4.167 124.227 120.200 -0.233 0.000 2.133 166 E HA 0.511 4.863 4.350 0.002 0.000 0.274 166 E C -0.937 175.522 176.600 -0.236 0.000 0.930 166 E CA -0.487 55.796 56.400 -0.195 0.000 0.770 166 E CB 1.681 31.273 29.700 -0.179 0.000 1.104 166 E HN 0.708 nan 8.360 nan 0.000 0.403 167 H N 3.067 121.950 119.070 -0.312 0.000 2.974 167 H HA 0.049 4.606 4.556 0.002 0.000 0.366 167 H C -0.069 175.133 175.328 -0.211 0.000 1.155 167 H CA -0.677 55.141 56.048 -0.382 0.000 1.186 167 H CB 0.874 30.430 29.762 -0.344 0.000 1.799 167 H HN 0.684 nan 8.280 nan 0.000 0.541 168 W N 2.670 123.615 121.300 -0.592 0.000 2.331 168 W HA -0.091 4.570 4.660 0.002 0.000 0.291 168 W C 1.850 178.292 176.519 -0.129 0.000 1.214 168 W CA 1.596 58.745 57.345 -0.327 0.000 1.228 168 W CB -1.063 28.193 29.460 -0.339 0.000 1.135 168 W HN 0.769 nan 8.180 nan 0.000 0.537 169 G N -0.310 108.629 108.800 0.231 0.000 2.920 169 G HA2 0.188 4.150 3.960 0.002 0.000 0.208 169 G HA3 0.188 4.150 3.960 0.002 0.000 0.208 169 G C 0.337 175.334 174.900 0.163 0.000 1.159 169 G CA -0.263 44.993 45.100 0.261 0.000 0.784 169 G HN -0.015 nan 8.290 nan 0.000 0.535 170 L N 0.673 121.972 121.223 0.127 0.000 2.287 170 L HA 0.308 4.649 4.340 0.002 0.000 0.287 170 L C 0.426 177.316 176.870 0.034 0.000 1.022 170 L CA -0.707 54.163 54.840 0.051 0.000 0.814 170 L CB 1.779 43.845 42.059 0.011 0.000 1.217 170 L HN 0.031 nan 8.230 nan 0.000 0.420 171 D N 1.511 121.924 120.400 0.021 0.000 2.133 171 D HA -0.187 4.454 4.640 0.002 0.000 0.195 171 D C 0.138 176.441 176.300 0.006 0.000 0.997 171 D CA 1.550 55.559 54.000 0.014 0.000 0.840 171 D CB 0.255 41.059 40.800 0.006 0.000 0.947 171 D HN 0.690 nan 8.370 nan 0.000 0.452 172 E N -0.979 119.218 120.200 -0.006 0.000 2.383 172 E HA 0.488 4.839 4.350 0.002 0.000 0.275 172 E C -2.898 173.681 176.600 -0.034 0.000 0.918 172 E CA -2.308 54.082 56.400 -0.016 0.000 0.764 172 E CB 1.329 31.019 29.700 -0.016 0.000 1.252 172 E HN -0.284 nan 8.360 nan 0.000 0.449 173 P HA -0.072 nan 4.420 nan 0.000 0.263 173 P C -1.070 176.187 177.300 -0.071 0.000 1.175 173 P CA -0.132 62.925 63.100 -0.071 0.000 0.761 173 P CB 0.233 31.894 31.700 -0.065 0.000 0.794 174 L N 5.276 126.441 121.223 -0.097 0.000 2.264 174 L HA 0.360 4.701 4.340 0.002 0.000 0.289 174 L C -1.177 175.633 176.870 -0.100 0.000 1.044 174 L CA -0.239 54.545 54.840 -0.093 0.000 0.807 174 L CB 0.292 42.281 42.059 -0.115 0.000 1.192 174 L HN 0.125 nan 8.230 nan 0.000 0.425 175 L N 6.133 127.319 121.223 -0.061 0.000 2.294 175 L HA 0.499 4.840 4.340 0.002 0.000 0.283 175 L C -0.010 176.860 176.870 -0.001 0.000 1.015 175 L CA -0.202 54.614 54.840 -0.039 0.000 0.831 175 L CB 1.005 43.064 42.059 -0.000 0.000 1.217 175 L HN 0.404 nan 8.230 nan 0.000 0.420 176 K N 2.090 122.482 120.400 -0.013 0.000 2.234 176 K HA 0.294 4.615 4.320 0.002 0.000 0.277 176 K C -0.750 175.932 176.600 0.136 0.000 1.038 176 K CA -0.681 55.633 56.287 0.044 0.000 0.888 176 K CB 1.152 33.646 32.500 -0.010 0.000 1.091 176 K HN 0.492 nan 8.250 nan 0.000 0.467 177 H N 1.346 120.465 119.070 0.082 0.000 2.525 177 H HA 0.301 4.858 4.556 0.002 0.000 0.339 177 H C -1.272 174.182 175.328 0.210 0.000 1.109 177 H CA -0.030 56.094 56.048 0.127 0.000 1.352 177 H CB 0.741 30.535 29.762 0.052 0.000 1.461 177 H HN 0.583 nan 8.280 nan 0.000 0.533 178 W N 5.100 126.172 121.300 -0.380 0.000 2.998 178 W HA 0.423 5.084 4.660 0.002 0.000 0.335 178 W C -1.547 174.820 176.519 -0.254 0.000 1.110 178 W CA -0.415 56.826 57.345 -0.174 0.000 1.230 178 W CB 1.286 30.695 29.460 -0.085 0.000 1.405 178 W HN 0.707 nan 8.180 nan 0.000 0.493 179 E N 0.000 119.428 120.200 -1.286 0.000 2.725 179 E HA 0.000 4.351 4.350 0.002 0.000 0.291 179 E CA 0.000 55.854 56.400 -0.910 0.000 0.976 179 E CB 0.000 29.531 29.700 -0.282 0.000 0.812 179 E HN 0.000 nan 8.360 nan 0.000 0.440