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 3hw5_1_A DATA FIRST_RESID -3 DATA SEQUENCE PLGSMEDFVR QCFNPMIVEL AEKAMKEYGE DPKIETNKFA AICTHLEVCF DATA SEQUENCE MYSXXXXXXX XXXXXXXXXX XXXXXXXXRF EIIEGRDRTM AWTVVNSICN DATA SEQUENCE TTGVEKPKFL PDLYDYKENR FIEIGVTRRE VHTYYLEKAN KIKSEKTHIH DATA SEQUENCE IFSFTGEEMA TKADYTLDEE SRARIKTRLF TIRQEMASRG LWDSFRQSER DATA SEQUENCE GE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 -3 P C 0.000 177.308 177.300 0.014 0.000 1.155 -3 P CA 0.000 63.108 63.100 0.013 0.000 0.800 -3 P CB 0.000 31.707 31.700 0.011 0.000 0.726 -2 L N 1.258 122.490 121.223 0.015 0.000 2.265 -2 L HA 0.684 4.998 4.340 -0.044 0.000 0.289 -2 L C 1.189 178.072 176.870 0.022 0.000 1.033 -2 L CA 0.075 54.924 54.840 0.016 0.000 0.814 -2 L CB 1.544 43.612 42.059 0.015 0.000 1.203 -2 L HN 0.292 nan 8.230 nan 0.000 0.423 -1 G N 1.178 109.992 108.800 0.023 0.000 2.535 -1 G HA2 0.386 4.320 3.960 -0.044 0.000 0.282 -1 G HA3 0.386 4.320 3.960 -0.044 0.000 0.282 -1 G C -0.573 174.357 174.900 0.049 0.000 1.350 -1 G CA -0.381 44.742 45.100 0.038 0.000 1.039 -1 G HN 0.499 nan 8.290 nan 0.000 0.509 0 S N -0.898 114.845 115.700 0.073 0.000 2.442 0 S HA 0.273 4.717 4.470 -0.044 0.000 0.297 0 S C 1.263 175.940 174.600 0.128 0.000 1.131 0 S CA -0.494 57.760 58.200 0.090 0.000 1.092 0 S CB 1.259 64.514 63.200 0.092 0.000 0.998 0 S HN 0.517 nan 8.310 nan 0.000 0.478 1 M N 4.401 124.076 119.600 0.125 0.000 2.175 1 M HA 0.022 4.476 4.480 -0.044 0.000 0.264 1 M C 1.842 178.289 176.300 0.245 0.000 1.063 1 M CA 1.871 57.273 55.300 0.171 0.000 1.119 1 M CB -0.715 31.965 32.600 0.133 0.000 1.377 1 M HN 0.916 nan 8.290 nan 0.000 0.415 2 E N -0.009 120.331 120.200 0.233 0.000 2.049 2 E HA -0.269 4.055 4.350 -0.044 0.000 0.198 2 E C 1.383 178.111 176.600 0.213 0.000 1.007 2 E CA 2.005 58.572 56.400 0.279 0.000 0.809 2 E CB -0.202 29.646 29.700 0.246 0.000 0.749 2 E HN 0.563 nan 8.360 nan 0.000 0.450 3 D N -0.169 120.331 120.400 0.167 0.000 2.178 3 D HA -0.162 4.452 4.640 -0.044 0.000 0.201 3 D C 1.629 177.999 176.300 0.117 0.000 0.980 3 D CA 0.677 54.752 54.000 0.125 0.000 0.842 3 D CB -0.513 40.348 40.800 0.102 0.000 0.948 3 D HN 0.235 nan 8.370 nan 0.000 0.472 4 F N 1.527 121.494 119.950 0.028 0.000 2.102 4 F HA -0.219 4.286 4.527 -0.037 0.000 0.298 4 F C 2.141 177.945 175.800 0.006 0.000 1.105 4 F CA 1.050 59.049 58.000 -0.001 0.000 1.239 4 F CB -0.385 38.608 39.000 -0.011 0.000 0.991 4 F HN -0.204 nan 8.300 nan 0.000 0.474 5 V N 1.397 121.307 119.914 -0.007 0.000 2.287 5 V HA -0.329 3.765 4.120 -0.044 0.000 0.248 5 V C 2.468 178.487 176.094 -0.126 0.000 1.053 5 V CA 2.504 64.734 62.300 -0.116 0.000 1.027 5 V CB -0.692 30.897 31.823 -0.389 0.000 0.646 5 V HN 0.328 nan 8.190 nan 0.000 0.447 6 R N -0.542 119.926 120.500 -0.054 0.000 2.235 6 R HA -0.078 4.236 4.340 -0.044 0.000 0.213 6 R C 2.145 178.405 176.300 -0.067 0.000 1.059 6 R CA 0.893 56.986 56.100 -0.011 0.000 0.997 6 R CB -0.163 30.176 30.300 0.064 0.000 0.884 6 R HN 0.628 nan 8.270 nan 0.000 0.462 7 Q N -1.016 118.698 119.800 -0.144 0.000 2.373 7 Q HA 0.046 4.360 4.340 -0.044 0.000 0.210 7 Q C 1.357 177.188 176.000 -0.281 0.000 0.913 7 Q CA 0.603 56.306 55.803 -0.168 0.000 0.911 7 Q CB 0.742 29.408 28.738 -0.120 0.000 1.040 7 Q HN 0.302 nan 8.270 nan 0.000 0.521 8 C N -0.525 118.469 119.300 -0.510 0.000 3.228 8 C HA 0.349 4.782 4.460 -0.044 0.000 0.290 8 C C 0.108 174.630 174.990 -0.780 0.000 1.301 8 C CA -0.612 57.985 59.018 -0.702 0.000 1.703 8 C CB -0.309 26.774 27.740 -1.093 0.000 2.141 8 C HN 0.165 nan 8.230 nan 0.000 0.656 9 F N 1.880 121.618 119.950 -0.353 0.000 2.450 9 F HA 0.342 4.842 4.527 -0.045 0.000 0.332 9 F C 0.415 176.106 175.800 -0.182 0.000 1.093 9 F CA -0.751 57.104 58.000 -0.242 0.000 1.003 9 F CB 0.526 39.379 39.000 -0.245 0.000 1.151 9 F HN -0.034 nan 8.300 nan 0.000 0.474 10 N N 4.409 123.132 118.700 0.039 0.000 2.225 10 N HA -0.062 4.652 4.740 -0.044 0.000 0.257 10 N C -1.655 173.849 175.510 -0.010 0.000 1.252 10 N CA -0.661 52.380 53.050 -0.016 0.000 0.833 10 N CB 0.696 39.156 38.487 -0.044 0.000 1.068 10 N HN 0.232 nan 8.380 nan 0.000 0.468 11 P HA -0.181 nan 4.420 nan 0.000 0.221 11 P C 1.374 178.662 177.300 -0.019 0.000 1.150 11 P CA 1.117 64.212 63.100 -0.009 0.000 0.800 11 P CB 0.026 31.722 31.700 -0.007 0.000 0.787 12 M N -0.519 119.049 119.600 -0.054 0.000 2.117 12 M HA -0.125 4.329 4.480 -0.044 0.000 0.262 12 M C 2.075 178.314 176.300 -0.102 0.000 1.065 12 M CA 1.795 57.045 55.300 -0.083 0.000 1.114 12 M CB -0.510 32.005 32.600 -0.142 0.000 1.361 12 M HN -0.192 nan 8.290 nan 0.000 0.408 13 I N -0.480 120.014 120.570 -0.127 0.000 2.179 13 I HA -0.277 3.867 4.170 -0.044 0.000 0.242 13 I C 2.255 178.334 176.117 -0.063 0.000 1.088 13 I CA 1.021 62.247 61.300 -0.123 0.000 1.357 13 I CB -0.420 37.513 38.000 -0.112 0.000 1.051 13 I HN 0.115 nan 8.210 nan 0.000 0.409 14 V N 0.359 120.252 119.914 -0.035 0.000 2.295 14 V HA -0.269 3.825 4.120 -0.044 0.000 0.246 14 V C 2.565 178.743 176.094 0.140 0.000 1.049 14 V CA 1.799 64.118 62.300 0.032 0.000 1.024 14 V CB -0.625 31.229 31.823 0.052 0.000 0.648 14 V HN 0.421 nan 8.190 nan 0.000 0.447 15 E N 0.091 120.338 120.200 0.079 0.000 2.085 15 E HA -0.198 4.126 4.350 -0.044 0.000 0.194 15 E C 2.217 178.863 176.600 0.076 0.000 0.994 15 E CA 1.402 57.847 56.400 0.074 0.000 0.801 15 E CB -0.243 29.480 29.700 0.039 0.000 0.743 15 E HN 0.554 nan 8.360 nan 0.000 0.453 16 L N 0.146 121.405 121.223 0.061 0.000 2.042 16 L HA -0.209 4.105 4.340 -0.044 0.000 0.210 16 L C 2.628 179.565 176.870 0.112 0.000 1.076 16 L CA 1.294 56.184 54.840 0.083 0.000 0.749 16 L CB -0.513 41.599 42.059 0.087 0.000 0.893 16 L HN 0.082 nan 8.230 nan 0.000 0.432 17 A N -0.165 122.734 122.820 0.132 0.000 1.902 17 A HA -0.214 4.080 4.320 -0.044 0.000 0.217 17 A C 2.169 179.875 177.584 0.203 0.000 1.181 17 A CA 1.664 53.818 52.037 0.195 0.000 0.623 17 A CB -0.406 18.727 19.000 0.221 0.000 0.818 17 A HN 0.466 nan 8.150 nan 0.000 0.443 18 E N -0.363 119.945 120.200 0.180 0.000 2.072 18 E HA -0.170 4.154 4.350 -0.044 0.000 0.191 18 E C 1.968 178.576 176.600 0.012 0.000 0.985 18 E CA 1.006 57.408 56.400 0.003 0.000 0.801 18 E CB -0.091 29.597 29.700 -0.019 0.000 0.750 18 E HN 0.246 nan 8.360 nan 0.000 0.452 19 K N 0.787 121.216 120.400 0.048 0.000 2.032 19 K HA -0.130 4.164 4.320 -0.044 0.000 0.209 19 K C 2.056 178.690 176.600 0.058 0.000 1.048 19 K CA 1.399 57.711 56.287 0.043 0.000 0.927 19 K CB -0.721 31.810 32.500 0.051 0.000 0.712 19 K HN 0.129 nan 8.250 nan 0.000 0.441 20 A N 0.644 123.521 122.820 0.095 0.000 1.972 20 A HA -0.130 4.164 4.320 -0.044 0.000 0.219 20 A C 2.253 179.942 177.584 0.175 0.000 1.169 20 A CA 1.686 53.808 52.037 0.143 0.000 0.635 20 A CB -0.371 18.721 19.000 0.153 0.000 0.810 20 A HN 0.250 nan 8.150 nan 0.000 0.446 21 M N -1.087 118.576 119.600 0.106 0.000 2.193 21 M HA -0.075 4.379 4.480 -0.044 0.000 0.265 21 M C 2.115 178.457 176.300 0.069 0.000 1.071 21 M CA 1.286 56.636 55.300 0.084 0.000 1.140 21 M CB -0.237 32.354 32.600 -0.015 0.000 1.369 21 M HN 0.304 nan 8.290 nan 0.000 0.423 22 K N 0.280 120.692 120.400 0.019 0.000 2.057 22 K HA -0.202 4.092 4.320 -0.044 0.000 0.206 22 K C 1.828 178.423 176.600 -0.008 0.000 1.050 22 K CA 1.348 57.633 56.287 -0.004 0.000 0.935 22 K CB -0.274 32.213 32.500 -0.022 0.000 0.715 22 K HN 0.371 nan 8.250 nan 0.000 0.439 23 E N 0.303 120.489 120.200 -0.023 0.000 2.147 23 E HA -0.225 4.099 4.350 -0.044 0.000 0.199 23 E C 0.725 177.169 176.600 -0.260 0.000 1.005 23 E CA 1.473 57.786 56.400 -0.146 0.000 0.810 23 E CB -0.021 29.569 29.700 -0.183 0.000 0.736 23 E HN 0.402 nan 8.360 nan 0.000 0.460 24 Y N -0.915 119.391 120.300 0.009 0.000 2.532 24 Y HA 0.290 4.815 4.550 -0.043 0.000 0.283 24 Y C 1.256 177.156 175.900 0.000 0.000 1.181 24 Y CA 0.190 58.295 58.100 0.008 0.000 1.256 24 Y CB 1.014 39.480 38.460 0.011 0.000 1.112 24 Y HN 0.211 nan 8.280 nan 0.000 0.521 25 G N 0.660 109.512 108.800 0.087 0.000 2.168 25 G HA2 -0.309 3.625 3.960 -0.044 0.000 0.257 25 G HA3 -0.309 3.625 3.960 -0.044 0.000 0.257 25 G C -0.153 174.774 174.900 0.045 0.000 0.997 25 G CA 0.080 45.209 45.100 0.048 0.000 0.708 25 G HN 0.464 nan 8.290 nan 0.000 0.520 26 E N 0.404 120.638 120.200 0.057 0.000 2.216 26 E HA 0.434 4.758 4.350 -0.044 0.000 0.279 26 E C -0.691 175.898 176.600 -0.020 0.000 0.997 26 E CA -0.783 55.632 56.400 0.024 0.000 0.817 26 E CB 1.317 31.039 29.700 0.036 0.000 1.096 26 E HN 0.153 nan 8.360 nan 0.000 0.393 27 D N 3.498 123.877 120.400 -0.036 0.000 2.280 27 D HA 0.126 4.740 4.640 -0.044 0.000 0.243 27 D C -1.800 174.419 176.300 -0.136 0.000 1.129 27 D CA -2.588 51.367 54.000 -0.076 0.000 0.848 27 D CB 1.484 42.256 40.800 -0.048 0.000 1.107 27 D HN 0.086 nan 8.370 nan 0.000 0.471 28 P HA -0.114 nan 4.420 nan 0.000 0.219 28 P C 0.767 177.912 177.300 -0.259 0.000 1.146 28 P CA 1.215 63.970 63.100 -0.574 0.000 0.808 28 P CB 0.326 31.314 31.700 -1.187 0.000 0.779 29 K N -1.383 118.937 120.400 -0.135 0.000 2.365 29 K HA 0.045 4.339 4.320 -0.044 0.000 0.199 29 K C 1.798 178.407 176.600 0.015 0.000 1.045 29 K CA 0.773 57.048 56.287 -0.021 0.000 0.962 29 K CB -0.101 32.389 32.500 -0.018 0.000 0.759 29 K HN 0.221 nan 8.250 nan 0.000 0.469 30 I N -0.089 120.481 120.570 -0.001 0.000 3.196 30 I HA -0.040 4.103 4.170 -0.044 0.000 0.248 30 I C 0.619 176.760 176.117 0.039 0.000 1.105 30 I CA 0.040 61.351 61.300 0.018 0.000 1.482 30 I CB 0.318 38.321 38.000 0.005 0.000 1.400 30 I HN -0.079 nan 8.210 nan 0.000 0.464 31 E N 2.494 122.713 120.200 0.033 0.000 2.148 31 E HA 0.036 4.360 4.350 -0.044 0.000 0.308 31 E C 1.097 177.773 176.600 0.126 0.000 1.278 31 E CA 0.126 56.562 56.400 0.060 0.000 1.368 31 E CB 0.124 29.848 29.700 0.040 0.000 1.229 31 E HN 0.475 nan 8.360 nan 0.000 0.494 32 T N -1.618 113.028 114.554 0.154 0.000 2.896 32 T HA -0.084 4.240 4.350 -0.044 0.000 0.263 32 T C 1.445 176.316 174.700 0.284 0.000 1.050 32 T CA 0.425 62.681 62.100 0.261 0.000 1.140 32 T CB 0.165 69.167 68.868 0.224 0.000 0.877 32 T HN 0.066 nan 8.240 nan 0.000 0.457 33 N N 1.749 120.590 118.700 0.234 0.000 2.104 33 N HA -0.072 4.642 4.740 -0.044 0.000 0.190 33 N C 1.779 177.497 175.510 0.346 0.000 1.024 33 N CA 1.396 54.646 53.050 0.334 0.000 0.853 33 N CB -0.338 38.276 38.487 0.212 0.000 1.008 33 N HN 0.556 nan 8.380 nan 0.000 0.424 34 K N 0.325 120.860 120.400 0.225 0.000 2.057 34 K HA -0.079 4.215 4.320 -0.044 0.000 0.207 34 K C 2.072 178.837 176.600 0.274 0.000 1.049 34 K CA 0.882 57.289 56.287 0.200 0.000 0.931 34 K CB -0.338 32.233 32.500 0.120 0.000 0.714 34 K HN 0.141 nan 8.250 nan 0.000 0.440 35 F N 0.563 120.570 119.950 0.097 0.000 2.095 35 F HA -0.298 4.204 4.527 -0.041 0.000 0.298 35 F C 2.036 177.864 175.800 0.047 0.000 1.104 35 F CA 1.058 59.095 58.000 0.062 0.000 1.232 35 F CB -0.104 38.934 39.000 0.063 0.000 0.987 35 F HN 0.184 nan 8.300 nan 0.000 0.475 36 A N 0.333 123.226 122.820 0.121 0.000 1.877 36 A HA -0.134 4.160 4.320 -0.044 0.000 0.216 36 A C 2.307 179.960 177.584 0.115 0.000 1.186 36 A CA 1.624 53.652 52.037 -0.015 0.000 0.620 36 A CB -1.429 17.553 19.000 -0.030 0.000 0.822 36 A HN 0.503 nan 8.150 nan 0.000 0.443 37 A N 0.105 123.170 122.820 0.409 0.000 1.883 37 A HA -0.130 4.164 4.320 -0.044 0.000 0.217 37 A C 2.133 179.860 177.584 0.239 0.000 1.186 37 A CA 1.622 53.930 52.037 0.452 0.000 0.624 37 A CB -0.687 18.530 19.000 0.362 0.000 0.822 37 A HN 0.517 nan 8.150 nan 0.000 0.444 38 I N -0.584 120.079 120.570 0.155 0.000 2.127 38 I HA -0.365 3.779 4.170 -0.044 0.000 0.241 38 I C 2.620 178.753 176.117 0.027 0.000 1.075 38 I CA 1.431 62.796 61.300 0.109 0.000 1.334 38 I CB -0.717 37.366 38.000 0.138 0.000 1.040 38 I HN 0.394 nan 8.210 nan 0.000 0.405 39 C N 0.446 119.624 119.300 -0.203 0.000 2.398 39 C HA -0.201 4.233 4.460 -0.044 0.000 0.276 39 C C 3.066 177.799 174.990 -0.428 0.000 1.222 39 C CA 1.752 60.441 59.018 -0.550 0.000 1.746 39 C CB -1.234 25.658 27.740 -1.414 0.000 2.039 39 C HN 0.539 nan 8.230 nan 0.000 0.470 40 T N -0.775 113.640 114.554 -0.231 0.000 2.684 40 T HA -0.233 4.090 4.350 -0.044 0.000 0.267 40 T C 1.812 176.591 174.700 0.131 0.000 1.036 40 T CA 1.871 64.061 62.100 0.149 0.000 1.148 40 T CB -0.594 68.520 68.868 0.410 0.000 0.863 40 T HN 0.681 nan 8.240 nan 0.000 0.436 41 H N 0.715 119.824 119.070 0.065 0.000 2.387 41 H HA -0.015 4.514 4.556 -0.045 0.000 0.299 41 H C 2.172 177.533 175.328 0.054 0.000 1.090 41 H CA 0.987 57.068 56.048 0.054 0.000 1.332 41 H CB -0.370 29.435 29.762 0.072 0.000 1.386 41 H HN 0.148 nan 8.280 nan 0.000 0.516 42 L N 1.640 122.962 121.223 0.165 0.000 2.012 42 L HA -0.158 4.155 4.340 -0.044 0.000 0.210 42 L C 2.683 179.668 176.870 0.192 0.000 1.073 42 L CA 1.818 56.764 54.840 0.176 0.000 0.748 42 L CB -1.368 40.803 42.059 0.187 0.000 0.891 42 L HN 0.405 nan 8.230 nan 0.000 0.431 43 E N -0.829 119.436 120.200 0.107 0.000 2.110 43 E HA -0.178 4.146 4.350 -0.044 0.000 0.193 43 E C 2.192 178.826 176.600 0.056 0.000 0.988 43 E CA 1.237 57.711 56.400 0.124 0.000 0.804 43 E CB 0.183 29.985 29.700 0.169 0.000 0.745 43 E HN 0.276 nan 8.360 nan 0.000 0.458 44 V N 0.357 120.234 119.914 -0.061 0.000 2.343 44 V HA -0.338 3.756 4.120 -0.044 0.000 0.247 44 V C 2.468 178.463 176.094 -0.166 0.000 1.051 44 V CA 1.613 63.800 62.300 -0.189 0.000 1.036 44 V CB -0.514 31.129 31.823 -0.300 0.000 0.654 44 V HN 0.539 nan 8.190 nan 0.000 0.451 45 C N -0.542 118.628 119.300 -0.216 0.000 2.413 45 C HA -0.157 4.277 4.460 -0.044 0.000 0.276 45 C C 2.512 177.372 174.990 -0.216 0.000 1.248 45 C CA 0.943 59.795 59.018 -0.276 0.000 1.742 45 C CB -1.301 26.224 27.740 -0.358 0.000 2.017 45 C HN 0.546 nan 8.230 nan 0.000 0.481 46 F N 0.411 120.307 119.950 -0.090 0.000 2.206 46 F HA -0.059 4.441 4.527 -0.045 0.000 0.298 46 F C 2.517 178.291 175.800 -0.043 0.000 1.090 46 F CA 1.316 59.290 58.000 -0.043 0.000 1.323 46 F CB -0.500 38.487 39.000 -0.022 0.000 1.028 46 F HN 0.125 nan 8.300 nan 0.000 0.492 47 M N -1.676 117.979 119.600 0.092 0.000 2.132 47 M HA -0.248 4.205 4.480 -0.044 0.000 0.263 47 M C 2.098 178.368 176.300 -0.051 0.000 1.065 47 M CA 1.670 56.969 55.300 -0.002 0.000 1.122 47 M CB -0.670 31.883 32.600 -0.079 0.000 1.365 47 M HN 0.160 nan 8.290 nan 0.000 0.411 48 Y N 1.220 121.378 120.300 -0.236 0.000 2.224 48 Y HA -0.143 4.380 4.550 -0.045 0.000 0.289 48 Y C 1.888 177.524 175.900 -0.440 0.000 1.146 48 Y CA 1.065 58.967 58.100 -0.331 0.000 1.182 48 Y CB -0.018 38.211 38.460 -0.386 0.000 0.983 48 Y HN 0.224 nan 8.280 nan 0.000 0.524 76 F N 1.656 121.720 119.950 0.190 0.000 2.508 76 F HA 0.466 4.968 4.527 -0.042 0.000 0.325 76 F C -0.209 175.693 175.800 0.171 0.000 1.090 76 F CA -0.888 57.190 58.000 0.130 0.000 0.945 76 F CB 1.982 41.028 39.000 0.075 0.000 1.156 76 F HN -0.105 nan 8.300 nan 0.000 0.463 77 E N 2.651 123.039 120.200 0.314 0.000 2.156 77 E HA 0.398 4.722 4.350 -0.044 0.000 0.279 77 E C -1.159 175.525 176.600 0.140 0.000 0.965 77 E CA -0.703 55.850 56.400 0.256 0.000 0.789 77 E CB 1.232 31.061 29.700 0.216 0.000 1.098 77 E HN 0.499 nan 8.360 nan 0.000 0.397 78 I N 5.874 126.477 120.570 0.055 0.000 2.496 78 I HA 0.078 4.222 4.170 -0.044 0.000 0.285 78 I C -0.075 176.021 176.117 -0.035 0.000 1.080 78 I CA 0.222 61.470 61.300 -0.088 0.000 1.404 78 I CB 0.464 38.285 38.000 -0.298 0.000 1.403 78 I HN 0.686 nan 8.210 nan 0.000 0.539 79 I N 4.401 124.942 120.570 -0.048 0.000 3.443 79 I HA 0.207 4.350 4.170 -0.044 0.000 0.277 79 I C 0.816 176.904 176.117 -0.048 0.000 1.169 79 I CA 0.290 61.567 61.300 -0.038 0.000 1.419 79 I CB -1.449 36.523 38.000 -0.046 0.000 1.331 79 I HN 0.539 nan 8.210 nan 0.000 0.458 80 E N 1.477 121.649 120.200 -0.046 0.000 2.481 80 E HA 0.283 4.607 4.350 -0.044 0.000 0.263 80 E C 1.199 177.833 176.600 0.057 0.000 0.992 80 E CA 1.321 57.732 56.400 0.019 0.000 0.938 80 E CB 0.225 29.967 29.700 0.069 0.000 0.933 80 E HN 0.509 nan 8.360 nan 0.000 0.453 81 G N 4.121 112.993 108.800 0.121 0.000 2.284 81 G HA2 -0.296 3.637 3.960 -0.044 0.000 0.230 81 G HA3 -0.296 3.637 3.960 -0.044 0.000 0.230 81 G C 0.244 175.225 174.900 0.136 0.000 1.021 81 G CA 0.193 45.402 45.100 0.182 0.000 0.619 81 G HN 0.567 nan 8.290 nan 0.000 0.510 82 R N 1.301 121.855 120.500 0.090 0.000 2.641 82 R HA 0.396 4.710 4.340 -0.044 0.000 0.269 82 R C -0.241 176.094 176.300 0.058 0.000 1.074 82 R CA -0.243 55.899 56.100 0.069 0.000 1.133 82 R CB 0.254 30.577 30.300 0.039 0.000 1.029 82 R HN 0.365 nan 8.270 nan 0.000 0.488 83 D N 0.631 121.065 120.400 0.057 0.000 2.506 83 D HA -0.069 4.544 4.640 -0.044 0.000 0.234 83 D C 1.282 177.615 176.300 0.054 0.000 1.143 83 D CA 0.520 54.551 54.000 0.052 0.000 0.871 83 D CB 0.717 41.547 40.800 0.049 0.000 1.190 83 D HN 0.340 nan 8.370 nan 0.000 0.459 84 R N 1.291 121.832 120.500 0.067 0.000 2.091 84 R HA -0.167 4.147 4.340 -0.044 0.000 0.238 84 R C 1.576 177.984 176.300 0.180 0.000 1.136 84 R CA 1.547 57.714 56.100 0.112 0.000 0.959 84 R CB -0.083 30.305 30.300 0.147 0.000 0.856 84 R HN 0.496 nan 8.270 nan 0.000 0.437 85 T N 0.667 115.305 114.554 0.140 0.000 2.737 85 T HA -0.162 4.162 4.350 -0.044 0.000 0.265 85 T C 1.599 176.378 174.700 0.131 0.000 1.038 85 T CA 1.474 63.663 62.100 0.148 0.000 1.144 85 T CB -0.142 68.780 68.868 0.090 0.000 0.866 85 T HN 0.156 nan 8.240 nan 0.000 0.434 86 M N 1.391 121.044 119.600 0.088 0.000 2.159 86 M HA 0.083 4.537 4.480 -0.044 0.000 0.263 86 M C 2.274 178.607 176.300 0.055 0.000 1.063 86 M CA 1.203 56.546 55.300 0.071 0.000 1.110 86 M CB -0.572 32.063 32.600 0.058 0.000 1.374 86 M HN 0.242 nan 8.290 nan 0.000 0.411 87 A N -1.163 121.667 122.820 0.016 0.000 1.877 87 A HA -0.196 4.098 4.320 -0.044 0.000 0.216 87 A C 1.980 179.477 177.584 -0.146 0.000 1.186 87 A CA 1.710 53.689 52.037 -0.097 0.000 0.620 87 A CB -1.473 17.410 19.000 -0.196 0.000 0.822 87 A HN 0.756 nan 8.150 nan 0.000 0.443 88 W N 0.311 121.615 121.300 0.007 0.000 2.388 88 W HA -0.083 4.552 4.660 -0.043 0.000 0.294 88 W C 2.604 179.121 176.519 -0.004 0.000 1.212 88 W CA 1.579 58.916 57.345 -0.013 0.000 1.271 88 W CB -0.528 28.919 29.460 -0.021 0.000 1.126 88 W HN 0.267 nan 8.180 nan 0.000 0.535 89 T N 0.261 114.946 114.554 0.218 0.000 2.684 89 T HA -0.237 4.087 4.350 -0.044 0.000 0.267 89 T C 1.796 176.560 174.700 0.106 0.000 1.036 89 T CA 1.810 63.992 62.100 0.138 0.000 1.148 89 T CB -0.872 68.055 68.868 0.100 0.000 0.863 89 T HN -0.089 nan 8.240 nan 0.000 0.436 90 V N 1.103 121.065 119.914 0.081 0.000 2.307 90 V HA -0.150 3.944 4.120 -0.044 0.000 0.245 90 V C 2.702 178.842 176.094 0.078 0.000 1.045 90 V CA 1.289 63.630 62.300 0.069 0.000 1.024 90 V CB -0.715 31.141 31.823 0.055 0.000 0.651 90 V HN 0.314 nan 8.190 nan 0.000 0.449 91 V N 0.564 120.510 119.914 0.052 0.000 2.282 91 V HA -0.351 3.743 4.120 -0.044 0.000 0.249 91 V C 2.125 178.317 176.094 0.163 0.000 1.057 91 V CA 2.729 65.073 62.300 0.073 0.000 1.032 91 V CB -1.072 30.644 31.823 -0.178 0.000 0.645 91 V HN 0.610 nan 8.190 nan 0.000 0.447 92 N N -0.352 118.455 118.700 0.178 0.000 2.166 92 N HA -0.167 4.547 4.740 -0.044 0.000 0.186 92 N C 2.058 177.626 175.510 0.098 0.000 1.019 92 N CA 1.399 54.538 53.050 0.149 0.000 0.856 92 N CB -0.230 38.343 38.487 0.145 0.000 0.993 92 N HN 0.397 nan 8.380 nan 0.000 0.426 93 S N 0.361 116.110 115.700 0.083 0.000 2.368 93 S HA -0.039 4.405 4.470 -0.044 0.000 0.225 93 S C 1.809 176.426 174.600 0.027 0.000 1.030 93 S CA 0.868 59.101 58.200 0.054 0.000 0.999 93 S CB -0.264 62.970 63.200 0.056 0.000 0.844 93 S HN 0.231 nan 8.310 nan 0.000 0.459 94 I N 0.800 121.370 120.570 -0.000 0.000 2.179 94 I HA -0.196 3.947 4.170 -0.044 0.000 0.242 94 I C 2.562 178.626 176.117 -0.088 0.000 1.088 94 I CA 0.961 62.177 61.300 -0.140 0.000 1.357 94 I CB -0.566 37.181 38.000 -0.421 0.000 1.051 94 I HN 0.410 nan 8.210 nan 0.000 0.409 95 C N 1.436 120.765 119.300 0.048 0.000 2.425 95 C HA -0.142 4.292 4.460 -0.044 0.000 0.277 95 C C 2.511 177.536 174.990 0.058 0.000 1.280 95 C CA 1.528 60.603 59.018 0.095 0.000 1.744 95 C CB -1.636 26.203 27.740 0.165 0.000 1.989 95 C HN 0.647 nan 8.230 nan 0.000 0.491 96 N N -0.319 118.411 118.700 0.050 0.000 2.463 96 N HA -0.081 4.633 4.740 -0.044 0.000 0.181 96 N C 1.042 176.567 175.510 0.026 0.000 1.078 96 N CA 1.134 54.206 53.050 0.037 0.000 0.902 96 N CB -0.352 38.156 38.487 0.035 0.000 0.970 96 N HN 0.396 nan 8.380 nan 0.000 0.451 97 T N 0.117 114.682 114.554 0.018 0.000 2.942 97 T HA -0.046 4.278 4.350 -0.044 0.000 0.265 97 T C 1.250 175.961 174.700 0.019 0.000 1.062 97 T CA 1.409 63.519 62.100 0.016 0.000 1.139 97 T CB -0.014 68.864 68.868 0.016 0.000 0.883 97 T HN 0.570 nan 8.240 nan 0.000 0.468 98 T N -1.650 112.912 114.554 0.012 0.000 2.870 98 T HA 0.600 4.924 4.350 -0.044 0.000 0.277 98 T C 1.660 176.383 174.700 0.039 0.000 1.000 98 T CA -0.143 61.974 62.100 0.028 0.000 0.982 98 T CB 1.317 70.201 68.868 0.026 0.000 1.249 98 T HN -0.020 nan 8.240 nan 0.000 0.589 99 G N -0.076 108.753 108.800 0.049 0.000 2.509 99 G HA2 0.135 4.068 3.960 -0.044 0.000 0.218 99 G HA3 0.135 4.068 3.960 -0.044 0.000 0.218 99 G C 0.506 175.448 174.900 0.071 0.000 1.124 99 G CA 0.186 45.318 45.100 0.053 0.000 0.776 99 G HN 0.723 nan 8.290 nan 0.000 0.547 100 V N 1.129 121.095 119.914 0.087 0.000 2.673 100 V HA 0.044 4.138 4.120 -0.044 0.000 0.303 100 V C 0.796 176.993 176.094 0.171 0.000 1.046 100 V CA -0.647 61.735 62.300 0.138 0.000 1.126 100 V CB 1.105 33.022 31.823 0.157 0.000 0.934 100 V HN 0.548 nan 8.190 nan 0.000 0.487 101 E N 4.319 124.619 120.200 0.167 0.000 2.481 101 E HA -0.049 4.275 4.350 -0.044 0.000 0.263 101 E C 0.105 176.829 176.600 0.207 0.000 0.992 101 E CA -0.161 56.329 56.400 0.151 0.000 0.938 101 E CB 0.442 30.219 29.700 0.128 0.000 0.933 101 E HN 0.586 nan 8.360 nan 0.000 0.453 102 K N 5.423 125.906 120.400 0.138 0.000 2.258 102 K HA 0.243 4.537 4.320 -0.044 0.000 0.284 102 K C -2.292 174.345 176.600 0.061 0.000 1.051 102 K CA -1.910 54.447 56.287 0.117 0.000 0.923 102 K CB 0.773 33.330 32.500 0.095 0.000 1.046 102 K HN 0.365 nan 8.250 nan 0.000 0.474 103 P HA 0.052 nan 4.420 nan 0.000 0.269 103 P C -0.096 177.233 177.300 0.050 0.000 1.209 103 P CA -0.085 62.996 63.100 -0.031 0.000 0.776 103 P CB 0.587 32.150 31.700 -0.228 0.000 0.876 104 K N 0.849 121.228 120.400 -0.034 0.000 2.288 104 K HA -0.014 4.280 4.320 -0.044 0.000 0.201 104 K C 0.652 176.959 176.600 -0.488 0.000 1.048 104 K CA 1.448 57.577 56.287 -0.264 0.000 0.956 104 K CB -0.181 32.086 32.500 -0.389 0.000 0.746 104 K HN 0.436 nan 8.250 nan 0.000 0.461 105 F N -0.570 119.478 119.950 0.162 0.000 2.819 105 F HA 0.321 4.823 4.527 -0.042 0.000 0.325 105 F C 0.090 175.861 175.800 -0.049 0.000 1.041 105 F CA -0.345 57.739 58.000 0.140 0.000 1.184 105 F CB 0.848 39.866 39.000 0.030 0.000 1.019 105 F HN -0.233 nan 8.300 nan 0.000 0.590 106 L N 1.525 122.667 121.223 -0.135 0.000 1.376 106 L HA -0.064 4.249 4.340 -0.044 0.000 0.644 106 L C -2.843 173.886 176.870 -0.235 0.000 1.029 106 L CA -0.580 53.954 54.840 -0.510 0.000 1.347 106 L CB -0.491 41.255 42.059 -0.523 0.000 2.198 106 L HN -0.055 nan 8.230 nan 0.000 1.048 107 P HA 0.343 nan 4.420 nan 0.000 0.317 107 P C 0.008 177.269 177.300 -0.064 0.000 1.307 107 P CA -0.145 62.886 63.100 -0.114 0.000 0.749 107 P CB 0.974 32.630 31.700 -0.074 0.000 1.377 108 D N -1.539 118.859 120.400 -0.003 0.000 2.323 108 D HA 0.207 4.821 4.640 -0.044 0.000 0.218 108 D C 0.534 176.812 176.300 -0.037 0.000 0.973 108 D CA 1.004 54.992 54.000 -0.020 0.000 0.890 108 D CB 0.286 41.067 40.800 -0.032 0.000 1.011 108 D HN 0.189 nan 8.370 nan 0.000 0.499 109 L N -0.787 120.450 121.223 0.023 0.000 2.359 109 L HA 0.399 4.712 4.340 -0.044 0.000 0.256 109 L C -1.360 175.666 176.870 0.260 0.000 1.026 109 L CA -1.176 53.707 54.840 0.071 0.000 0.828 109 L CB 2.453 44.480 42.059 -0.053 0.000 1.406 109 L HN -0.168 nan 8.230 nan 0.000 0.413 110 Y N 0.571 120.900 120.300 0.049 0.000 2.364 110 Y HA 0.361 4.885 4.550 -0.043 0.000 0.340 110 Y C -0.710 175.071 175.900 -0.198 0.000 0.975 110 Y CA -0.641 57.334 58.100 -0.208 0.000 1.089 110 Y CB 1.600 39.736 38.460 -0.540 0.000 1.192 110 Y HN 0.431 nan 8.280 nan 0.000 0.454 111 D N 4.693 124.611 120.400 -0.804 0.000 2.428 111 D HA 0.072 4.685 4.640 -0.044 0.000 0.221 111 D C 0.020 175.747 176.300 -0.955 0.000 1.123 111 D CA 0.017 53.614 54.000 -0.671 0.000 0.869 111 D CB 0.388 40.987 40.800 -0.336 0.000 1.032 111 D HN 0.638 nan 8.370 nan 0.000 0.506 112 Y N 2.572 122.593 120.300 -0.466 0.000 2.497 112 Y HA -0.085 4.439 4.550 -0.043 0.000 0.292 112 Y C 2.378 178.142 175.900 -0.227 0.000 1.137 112 Y CA 0.880 58.862 58.100 -0.197 0.000 1.285 112 Y CB 0.091 38.516 38.460 -0.059 0.000 0.991 112 Y HN 0.376 nan 8.280 nan 0.000 0.556 113 K N 0.021 120.303 120.400 -0.196 0.000 2.044 113 K HA -0.083 4.211 4.320 -0.044 0.000 0.204 113 K C 1.398 177.903 176.600 -0.157 0.000 1.045 113 K CA 1.191 57.383 56.287 -0.159 0.000 0.951 113 K CB 0.167 32.550 32.500 -0.195 0.000 0.738 113 K HN 0.031 nan 8.250 nan 0.000 0.443 114 E N 0.901 120.966 120.200 -0.226 0.000 2.479 114 E HA -0.035 4.289 4.350 -0.044 0.000 0.193 114 E C -0.470 176.001 176.600 -0.216 0.000 1.049 114 E CA -0.041 56.245 56.400 -0.191 0.000 0.870 114 E CB -0.077 29.502 29.700 -0.201 0.000 0.944 114 E HN 0.342 nan 8.360 nan 0.000 0.492 115 N N 1.869 120.388 118.700 -0.301 0.000 2.667 115 N HA -0.224 4.490 4.740 -0.044 0.000 0.263 115 N C -0.823 174.475 175.510 -0.353 0.000 1.038 115 N CA 0.648 53.515 53.050 -0.305 0.000 0.749 115 N CB -0.551 37.911 38.487 -0.041 0.000 0.892 115 N HN 0.325 nan 8.380 nan 0.000 0.546 116 R N -0.519 119.540 120.500 -0.734 0.000 2.663 116 R HA 0.379 4.693 4.340 -0.044 0.000 0.267 116 R C -1.102 174.864 176.300 -0.556 0.000 1.038 116 R CA -0.827 55.026 56.100 -0.411 0.000 0.886 116 R CB 0.462 30.671 30.300 -0.150 0.000 1.249 116 R HN -0.097 nan 8.270 nan 0.000 0.463 117 F N 1.314 121.294 119.950 0.049 0.000 2.406 117 F HA 0.469 4.969 4.527 -0.044 0.000 0.327 117 F C 0.610 176.433 175.800 0.039 0.000 1.153 117 F CA -0.234 57.824 58.000 0.097 0.000 1.218 117 F CB 0.961 40.038 39.000 0.130 0.000 1.215 117 F HN 0.217 nan 8.300 nan 0.000 0.570 118 I N 1.558 122.269 120.570 0.235 0.000 2.533 118 I HA 0.229 4.373 4.170 -0.044 0.000 0.290 118 I C -0.797 175.355 176.117 0.058 0.000 1.056 118 I CA -0.836 60.535 61.300 0.118 0.000 1.057 118 I CB 1.929 39.931 38.000 0.003 0.000 1.240 118 I HN 0.424 nan 8.210 nan 0.000 0.423 119 E N 6.122 126.345 120.200 0.039 0.000 2.115 119 E HA 0.412 4.736 4.350 -0.044 0.000 0.282 119 E C -0.760 175.847 176.600 0.011 0.000 0.987 119 E CA -0.644 55.764 56.400 0.013 0.000 0.797 119 E CB 2.109 31.802 29.700 -0.013 0.000 1.086 119 E HN 0.281 nan 8.360 nan 0.000 0.397 120 I N 1.919 122.502 120.570 0.023 0.000 2.385 120 I HA 0.400 4.544 4.170 -0.044 0.000 0.294 120 I C 0.799 177.063 176.117 0.246 0.000 0.988 120 I CA -0.453 60.862 61.300 0.026 0.000 1.265 120 I CB 1.329 39.212 38.000 -0.194 0.000 1.388 120 I HN 0.403 nan 8.210 nan 0.000 0.480 121 G N 4.849 113.817 108.800 0.281 0.000 2.524 121 G HA2 0.653 4.587 3.960 -0.044 0.000 0.310 121 G HA3 0.653 4.587 3.960 -0.044 0.000 0.310 121 G C -1.553 173.473 174.900 0.209 0.000 1.279 121 G CA -0.374 44.947 45.100 0.367 0.000 0.974 121 G HN 0.311 nan 8.290 nan 0.000 0.484 122 V N 0.541 120.501 119.914 0.078 0.000 2.577 122 V HA 0.729 4.822 4.120 -0.044 0.000 0.303 122 V C -0.104 175.892 176.094 -0.164 0.000 1.042 122 V CA -0.610 61.695 62.300 0.009 0.000 0.872 122 V CB 1.667 33.527 31.823 0.062 0.000 0.998 122 V HN 0.869 nan 8.190 nan 0.000 0.423 123 T N 3.804 118.262 114.554 -0.160 0.000 2.900 123 T HA 0.426 4.750 4.350 -0.044 0.000 0.295 123 T C 0.698 175.495 174.700 0.163 0.000 1.044 123 T CA -0.673 61.295 62.100 -0.220 0.000 0.995 123 T CB 1.465 69.998 68.868 -0.558 0.000 1.072 123 T HN 0.821 nan 8.240 nan 0.000 0.473 124 R N 2.899 123.455 120.500 0.095 0.000 2.334 124 R HA 0.334 4.648 4.340 -0.044 0.000 0.216 124 R C 0.516 176.846 176.300 0.050 0.000 0.905 124 R CA -0.378 55.781 56.100 0.098 0.000 1.064 124 R CB 0.392 30.546 30.300 -0.243 0.000 1.046 124 R HN 0.380 nan 8.270 nan 0.000 0.508 125 R N 1.071 121.602 120.500 0.051 0.000 2.730 125 R HA 0.262 4.575 4.340 -0.044 0.000 0.228 125 R C -0.450 175.924 176.300 0.123 0.000 1.312 125 R CA -0.909 55.238 56.100 0.077 0.000 1.093 125 R CB 0.569 30.921 30.300 0.088 0.000 1.583 125 R HN 0.096 nan 8.270 nan 0.000 0.535 126 E N 1.209 121.487 120.200 0.129 0.000 2.415 126 E HA -0.075 4.249 4.350 -0.044 0.000 0.263 126 E C 1.274 177.998 176.600 0.207 0.000 0.995 126 E CA -0.120 56.372 56.400 0.153 0.000 0.915 126 E CB 0.911 30.685 29.700 0.124 0.000 0.951 126 E HN 0.443 nan 8.360 nan 0.000 0.449 127 V N 1.604 121.649 119.914 0.218 0.000 2.427 127 V HA -0.257 3.837 4.120 -0.044 0.000 0.248 127 V C 1.518 177.768 176.094 0.261 0.000 1.051 127 V CA 1.584 64.017 62.300 0.222 0.000 1.048 127 V CB -0.650 31.269 31.823 0.160 0.000 0.666 127 V HN 0.669 nan 8.190 nan 0.000 0.456 128 H N 1.371 120.512 119.070 0.117 0.000 2.353 128 H HA -0.047 4.481 4.556 -0.045 0.000 0.300 128 H C 2.545 177.963 175.328 0.149 0.000 1.090 128 H CA 2.334 58.442 56.048 0.099 0.000 1.327 128 H CB -0.841 28.946 29.762 0.042 0.000 1.383 128 H HN 0.474 nan 8.280 nan 0.000 0.508 129 T N -0.107 114.613 114.554 0.277 0.000 2.652 129 T HA -0.259 4.065 4.350 -0.044 0.000 0.267 129 T C 1.745 176.556 174.700 0.186 0.000 1.039 129 T CA 1.762 63.975 62.100 0.189 0.000 1.153 129 T CB -0.685 68.271 68.868 0.147 0.000 0.863 129 T HN 0.386 nan 8.240 nan 0.000 0.428 130 Y N 0.301 120.667 120.300 0.110 0.000 2.181 130 Y HA -0.169 4.358 4.550 -0.039 0.000 0.288 130 Y C 2.335 178.277 175.900 0.071 0.000 1.146 130 Y CA 1.147 59.292 58.100 0.075 0.000 1.164 130 Y CB -0.488 38.024 38.460 0.086 0.000 0.982 130 Y HN 0.281 nan 8.280 nan 0.000 0.515 131 Y N 0.169 120.553 120.300 0.141 0.000 2.081 131 Y HA -0.327 4.196 4.550 -0.045 0.000 0.280 131 Y C 2.084 177.945 175.900 -0.065 0.000 1.163 131 Y CA 2.223 60.332 58.100 0.015 0.000 1.135 131 Y CB -0.518 37.919 38.460 -0.038 0.000 0.970 131 Y HN 0.118 nan 8.280 nan 0.000 0.498 132 L N -0.139 121.210 121.223 0.211 0.000 2.093 132 L HA -0.181 4.133 4.340 -0.044 0.000 0.208 132 L C 2.338 179.165 176.870 -0.072 0.000 1.085 132 L CA 1.433 56.329 54.840 0.093 0.000 0.755 132 L CB -0.586 41.553 42.059 0.134 0.000 0.904 132 L HN 0.291 nan 8.230 nan 0.000 0.435 133 E N 0.310 120.440 120.200 -0.117 0.000 2.086 133 E HA -0.322 4.001 4.350 -0.044 0.000 0.200 133 E C 2.096 178.523 176.600 -0.288 0.000 1.012 133 E CA 1.734 58.008 56.400 -0.210 0.000 0.812 133 E CB -0.047 29.488 29.700 -0.274 0.000 0.743 133 E HN 0.220 nan 8.360 nan 0.000 0.453 134 K N 0.833 121.001 120.400 -0.387 0.000 2.025 134 K HA -0.097 4.197 4.320 -0.044 0.000 0.207 134 K C 1.923 178.334 176.600 -0.314 0.000 1.049 134 K CA 1.357 57.412 56.287 -0.387 0.000 0.933 134 K CB -0.345 31.905 32.500 -0.416 0.000 0.714 134 K HN 0.114 nan 8.250 nan 0.000 0.438 135 A N 0.850 123.453 122.820 -0.362 0.000 1.883 135 A HA -0.243 4.051 4.320 -0.044 0.000 0.217 135 A C 1.867 179.373 177.584 -0.130 0.000 1.186 135 A CA 2.221 54.104 52.037 -0.257 0.000 0.624 135 A CB -1.004 17.860 19.000 -0.226 0.000 0.822 135 A HN 0.599 nan 8.150 nan 0.000 0.444 136 N N -0.809 117.823 118.700 -0.114 0.000 2.244 136 N HA -0.144 4.570 4.740 -0.044 0.000 0.183 136 N C 1.838 177.306 175.510 -0.070 0.000 1.016 136 N CA 1.344 54.352 53.050 -0.071 0.000 0.866 136 N CB -0.132 38.320 38.487 -0.058 0.000 0.980 136 N HN 0.625 nan 8.380 nan 0.000 0.430 137 K N 1.644 121.966 120.400 -0.130 0.000 2.001 137 K HA -0.090 4.204 4.320 -0.044 0.000 0.208 137 K C 1.992 178.582 176.600 -0.017 0.000 1.048 137 K CA 1.159 57.354 56.287 -0.154 0.000 0.932 137 K CB -0.065 32.237 32.500 -0.329 0.000 0.715 137 K HN 0.300 nan 8.250 nan 0.000 0.437 138 I N -1.613 118.947 120.570 -0.017 0.000 2.876 138 I HA 0.005 4.149 4.170 -0.044 0.000 0.264 138 I C -0.297 175.891 176.117 0.119 0.000 1.204 138 I CA 0.316 61.697 61.300 0.136 0.000 1.485 138 I CB -0.280 37.761 38.000 0.068 0.000 1.103 138 I HN 0.034 nan 8.210 nan 0.000 0.446 139 K N 2.186 122.617 120.400 0.052 0.000 3.490 139 K HA -0.190 4.104 4.320 -0.044 0.000 0.273 139 K C 0.029 176.655 176.600 0.043 0.000 0.916 139 K CA 0.642 56.954 56.287 0.041 0.000 0.718 139 K CB -1.553 30.979 32.500 0.052 0.000 1.477 139 K HN 0.588 nan 8.250 nan 0.000 0.452 140 S N -0.018 115.703 115.700 0.036 0.000 2.513 140 S HA 0.397 4.840 4.470 -0.044 0.000 0.299 140 S C 0.441 175.064 174.600 0.039 0.000 1.087 140 S CA -0.877 57.351 58.200 0.047 0.000 1.012 140 S CB 1.389 64.628 63.200 0.065 0.000 1.044 140 S HN 0.273 nan 8.310 nan 0.000 0.485 141 E N 2.794 123.022 120.200 0.048 0.000 2.479 141 E HA 0.238 4.562 4.350 -0.044 0.000 0.193 141 E C 0.886 177.523 176.600 0.062 0.000 1.049 141 E CA 0.188 56.615 56.400 0.045 0.000 0.870 141 E CB 0.208 29.932 29.700 0.041 0.000 0.944 141 E HN 0.436 nan 8.360 nan 0.000 0.492 142 K N 0.020 120.471 120.400 0.085 0.000 2.399 142 K HA 0.190 4.484 4.320 -0.044 0.000 0.196 142 K C 0.220 176.908 176.600 0.146 0.000 1.103 142 K CA 0.286 56.641 56.287 0.113 0.000 0.986 142 K CB 0.595 33.172 32.500 0.128 0.000 0.952 142 K HN -0.012 nan 8.250 nan 0.000 0.541 143 T N 1.923 116.562 114.554 0.142 0.000 2.832 143 T HA 0.126 4.450 4.350 -0.044 0.000 0.296 143 T C -0.516 174.264 174.700 0.134 0.000 0.968 143 T CA -0.029 62.176 62.100 0.175 0.000 1.107 143 T CB 0.616 69.573 68.868 0.148 0.000 0.916 143 T HN 0.071 nan 8.240 nan 0.000 0.517 144 H N 2.204 121.305 119.070 0.052 0.000 2.525 144 H HA 0.518 5.047 4.556 -0.044 0.000 0.339 144 H C -0.273 175.058 175.328 0.006 0.000 1.109 144 H CA -0.388 55.675 56.048 0.024 0.000 1.352 144 H CB 0.438 30.219 29.762 0.031 0.000 1.461 144 H HN 0.475 nan 8.280 nan 0.000 0.533 145 I N 3.844 124.316 120.570 -0.163 0.000 2.404 145 I HA 0.205 4.349 4.170 -0.044 0.000 0.293 145 I C -0.569 175.566 176.117 0.030 0.000 0.992 145 I CA -0.363 60.876 61.300 -0.102 0.000 1.149 145 I CB 1.299 39.072 38.000 -0.378 0.000 1.315 145 I HN 0.630 nan 8.210 nan 0.000 0.446 146 H N 6.529 125.583 119.070 -0.027 0.000 2.823 146 H HA 0.496 5.025 4.556 -0.045 0.000 0.332 146 H C -1.246 174.013 175.328 -0.114 0.000 0.980 146 H CA -0.846 55.162 56.048 -0.067 0.000 1.286 146 H CB 1.080 30.840 29.762 -0.004 0.000 1.541 146 H HN 0.322 nan 8.280 nan 0.000 0.521 147 I N 6.021 126.671 120.570 0.135 0.000 2.377 147 I HA 0.236 4.379 4.170 -0.044 0.000 0.293 147 I C -0.536 175.527 176.117 -0.091 0.000 0.987 147 I CA -0.459 60.909 61.300 0.112 0.000 1.185 147 I CB 0.620 38.759 38.000 0.232 0.000 1.341 147 I HN 0.506 nan 8.210 nan 0.000 0.455 148 F N 3.184 123.188 119.950 0.089 0.000 2.538 148 F HA 0.568 5.066 4.527 -0.048 0.000 0.325 148 F C 0.699 176.466 175.800 -0.054 0.000 1.066 148 F CA -0.460 57.547 58.000 0.012 0.000 0.946 148 F CB 2.130 41.077 39.000 -0.088 0.000 1.199 148 F HN 0.498 nan 8.300 nan 0.000 0.473 149 S N 0.502 116.300 115.700 0.164 0.000 2.677 149 S HA 0.518 4.962 4.470 -0.044 0.000 0.304 149 S C -0.096 174.548 174.600 0.072 0.000 1.108 149 S CA -0.626 57.656 58.200 0.137 0.000 0.944 149 S CB 1.017 64.336 63.200 0.199 0.000 1.127 149 S HN 0.459 nan 8.310 nan 0.000 0.511 150 F N 0.998 121.083 119.950 0.225 0.000 2.802 150 F HA 0.099 4.595 4.527 -0.052 0.000 0.300 150 F C 2.636 178.617 175.800 0.302 0.000 1.168 150 F CA 0.949 59.098 58.000 0.249 0.000 1.433 150 F CB -0.157 39.120 39.000 0.462 0.000 1.115 150 F HN 0.858 nan 8.300 nan 0.000 0.582 151 T N -3.994 110.818 114.554 0.429 0.000 3.081 151 T HA 0.358 4.682 4.350 -0.044 0.000 0.250 151 T C 1.816 176.785 174.700 0.450 0.000 1.100 151 T CA 0.655 63.016 62.100 0.435 0.000 1.038 151 T CB 0.190 69.238 68.868 0.300 0.000 0.962 151 T HN 0.365 nan 8.240 nan 0.000 0.516 152 G N 0.829 109.780 108.800 0.251 0.000 2.176 152 G HA2 -0.225 3.708 3.960 -0.044 0.000 0.232 152 G HA3 -0.225 3.708 3.960 -0.044 0.000 0.232 152 G C -0.182 174.811 174.900 0.156 0.000 0.986 152 G CA 0.057 45.242 45.100 0.141 0.000 0.643 152 G HN 0.768 nan 8.290 nan 0.000 0.522 153 E N 1.224 121.525 120.200 0.169 0.000 2.373 153 E HA 0.511 4.835 4.350 -0.044 0.000 0.267 153 E C 0.552 177.233 176.600 0.135 0.000 1.032 153 E CA 0.135 56.620 56.400 0.142 0.000 0.889 153 E CB 0.280 30.070 29.700 0.150 0.000 0.984 153 E HN 0.639 nan 8.360 nan 0.000 0.425 154 E N 3.717 123.981 120.200 0.106 0.000 2.393 154 E HA 0.519 4.842 4.350 -0.044 0.000 0.273 154 E C -1.131 175.511 176.600 0.070 0.000 0.918 154 E CA -1.020 55.419 56.400 0.065 0.000 0.773 154 E CB 1.807 31.542 29.700 0.058 0.000 1.275 154 E HN 0.420 nan 8.360 nan 0.000 0.451 155 M N 1.717 121.302 119.600 -0.024 0.000 2.322 155 M HA 0.689 5.143 4.480 -0.044 0.000 0.286 155 M C -2.194 173.905 176.300 -0.335 0.000 1.111 155 M CA -0.393 54.805 55.300 -0.171 0.000 0.941 155 M CB 2.152 34.580 32.600 -0.288 0.000 1.671 155 M HN 0.844 nan 8.290 nan 0.000 0.470 156 A N 2.497 124.923 122.820 -0.657 0.000 2.454 156 A HA 0.787 5.081 4.320 -0.044 0.000 0.302 156 A C -0.606 176.633 177.584 -0.575 0.000 1.079 156 A CA -0.662 50.935 52.037 -0.733 0.000 0.731 156 A CB 1.551 19.779 19.000 -1.287 0.000 1.299 156 A HN 0.720 nan 8.150 nan 0.000 0.413 157 T N 2.320 116.590 114.554 -0.474 0.000 2.871 157 T HA 0.204 4.528 4.350 -0.044 0.000 0.296 157 T C 0.433 174.919 174.700 -0.356 0.000 0.998 157 T CA 0.964 62.804 62.100 -0.432 0.000 1.162 157 T CB -0.164 68.224 68.868 -0.800 0.000 0.947 157 T HN 0.701 nan 8.240 nan 0.000 0.536 158 K N 1.681 121.949 120.400 -0.221 0.000 3.209 158 K HA -0.249 4.045 4.320 -0.044 0.000 0.289 158 K C 0.739 177.259 176.600 -0.133 0.000 1.191 158 K CA 0.449 56.662 56.287 -0.122 0.000 0.851 158 K CB -1.937 30.544 32.500 -0.031 0.000 1.242 158 K HN 1.095 nan 8.250 nan 0.000 0.480 159 A N 0.483 123.145 122.820 -0.263 0.000 2.783 159 A HA -0.236 4.058 4.320 -0.044 0.000 0.292 159 A C -0.032 177.426 177.584 -0.210 0.000 1.495 159 A CA 1.491 53.367 52.037 -0.269 0.000 0.787 159 A CB -1.084 17.919 19.000 0.005 0.000 1.017 159 A HN 0.522 nan 8.150 nan 0.000 0.516 160 D N -1.454 118.795 120.400 -0.252 0.000 2.427 160 D HA 0.551 5.165 4.640 -0.044 0.000 0.226 160 D C 0.328 176.554 176.300 -0.124 0.000 1.076 160 D CA -0.375 53.599 54.000 -0.044 0.000 0.849 160 D CB 0.212 41.071 40.800 0.100 0.000 1.052 160 D HN 0.317 nan 8.370 nan 0.000 0.515 161 Y N 2.462 122.790 120.300 0.047 0.000 2.462 161 Y HA 0.035 4.558 4.550 -0.044 0.000 0.261 161 Y C 1.944 177.961 175.900 0.195 0.000 1.146 161 Y CA 0.356 58.477 58.100 0.036 0.000 1.283 161 Y CB 0.503 38.978 38.460 0.025 0.000 1.090 161 Y HN 0.487 nan 8.280 nan 0.000 0.526 162 T N -0.368 114.319 114.554 0.221 0.000 12.724 162 T HA -0.311 4.013 4.350 -0.044 0.000 0.418 162 T C 0.299 175.092 174.700 0.156 0.000 1.446 162 T CA 1.674 63.883 62.100 0.182 0.000 2.382 162 T CB -1.384 67.668 68.868 0.307 0.000 2.829 162 T HN 0.107 nan 8.240 nan 0.000 0.744 163 L N 2.997 124.293 121.223 0.121 0.000 2.421 163 L HA 0.491 4.805 4.340 -0.044 0.000 0.263 163 L C 0.704 177.611 176.870 0.062 0.000 1.122 163 L CA -1.006 53.847 54.840 0.022 0.000 0.804 163 L CB 0.479 42.428 42.059 -0.184 0.000 1.150 163 L HN 0.498 nan 8.230 nan 0.000 0.457 164 D N 0.013 120.431 120.400 0.030 0.000 2.371 164 D HA -0.027 4.587 4.640 -0.044 0.000 0.242 164 D C 0.740 177.050 176.300 0.017 0.000 1.218 164 D CA -0.391 53.625 54.000 0.026 0.000 0.945 164 D CB 0.603 41.411 40.800 0.015 0.000 1.137 164 D HN 0.358 nan 8.370 nan 0.000 0.464 165 E N 0.282 120.486 120.200 0.007 0.000 2.070 165 E HA -0.260 4.064 4.350 -0.044 0.000 0.197 165 E C 1.765 178.363 176.600 -0.003 0.000 1.004 165 E CA 1.931 58.330 56.400 -0.003 0.000 0.805 165 E CB -0.305 29.388 29.700 -0.012 0.000 0.744 165 E HN 0.872 nan 8.360 nan 0.000 0.451 166 E N 0.161 120.356 120.200 -0.007 0.000 2.152 166 E HA -0.066 4.258 4.350 -0.044 0.000 0.192 166 E C 2.158 178.742 176.600 -0.027 0.000 0.983 166 E CA 1.203 57.596 56.400 -0.013 0.000 0.818 166 E CB -0.212 29.481 29.700 -0.011 0.000 0.758 166 E HN -0.018 nan 8.360 nan 0.000 0.467 167 S N 0.648 116.328 115.700 -0.034 0.000 2.368 167 S HA -0.113 4.331 4.470 -0.044 0.000 0.225 167 S C 2.075 176.625 174.600 -0.083 0.000 1.030 167 S CA 1.160 59.319 58.200 -0.068 0.000 0.999 167 S CB -0.151 63.003 63.200 -0.078 0.000 0.844 167 S HN 0.287 nan 8.310 nan 0.000 0.459 168 R N 0.656 121.141 120.500 -0.024 0.000 2.090 168 R HA 0.080 4.394 4.340 -0.044 0.000 0.228 168 R C 2.634 178.937 176.300 0.004 0.000 1.110 168 R CA 1.123 57.254 56.100 0.052 0.000 0.973 168 R CB -0.563 29.855 30.300 0.196 0.000 0.869 168 R HN 0.464 nan 8.270 nan 0.000 0.440 169 A N 1.526 124.341 122.820 -0.009 0.000 1.940 169 A HA -0.177 4.117 4.320 -0.044 0.000 0.219 169 A C 2.105 179.647 177.584 -0.070 0.000 1.176 169 A CA 1.200 53.223 52.037 -0.023 0.000 0.631 169 A CB -0.374 18.625 19.000 -0.001 0.000 0.814 169 A HN 0.208 nan 8.150 nan 0.000 0.446 170 R N -0.635 119.817 120.500 -0.080 0.000 2.081 170 R HA -0.070 4.244 4.340 -0.044 0.000 0.235 170 R C 1.992 178.192 176.300 -0.168 0.000 1.131 170 R CA 1.595 57.635 56.100 -0.100 0.000 0.960 170 R CB -0.484 29.766 30.300 -0.084 0.000 0.856 170 R HN 0.601 nan 8.270 nan 0.000 0.436 171 I N 0.990 121.415 120.570 -0.241 0.000 2.179 171 I HA -0.303 3.841 4.170 -0.044 0.000 0.242 171 I C 2.018 177.877 176.117 -0.430 0.000 1.088 171 I CA 1.527 62.585 61.300 -0.402 0.000 1.357 171 I CB -0.227 37.352 38.000 -0.702 0.000 1.051 171 I HN 0.120 nan 8.210 nan 0.000 0.409 172 K N 0.117 120.301 120.400 -0.360 0.000 2.097 172 K HA -0.129 4.165 4.320 -0.044 0.000 0.206 172 K C 2.075 178.262 176.600 -0.689 0.000 1.049 172 K CA 1.731 57.716 56.287 -0.503 0.000 0.933 172 K CB -0.350 31.931 32.500 -0.366 0.000 0.717 172 K HN 0.277 nan 8.250 nan 0.000 0.442 173 T N 0.784 115.144 114.554 -0.324 0.000 2.777 173 T HA -0.131 4.193 4.350 -0.044 0.000 0.266 173 T C 1.818 176.467 174.700 -0.084 0.000 1.040 173 T CA 1.384 63.425 62.100 -0.097 0.000 1.141 173 T CB -0.135 68.731 68.868 -0.003 0.000 0.868 173 T HN 0.150 nan 8.240 nan 0.000 0.444 174 R N 1.182 121.596 120.500 -0.144 0.000 2.091 174 R HA 0.029 4.343 4.340 -0.044 0.000 0.238 174 R C 2.189 178.425 176.300 -0.106 0.000 1.136 174 R CA 1.415 57.447 56.100 -0.113 0.000 0.959 174 R CB -0.982 29.241 30.300 -0.127 0.000 0.856 174 R HN 0.391 nan 8.270 nan 0.000 0.437 175 L N -0.725 120.350 121.223 -0.248 0.000 2.046 175 L HA -0.148 4.166 4.340 -0.044 0.000 0.208 175 L C 2.316 179.229 176.870 0.071 0.000 1.077 175 L CA 1.605 56.302 54.840 -0.237 0.000 0.747 175 L CB -0.511 41.203 42.059 -0.576 0.000 0.896 175 L HN 0.211 nan 8.230 nan 0.000 0.432 176 F N -0.250 119.708 119.950 0.013 0.000 2.171 176 F HA -0.238 4.284 4.527 -0.008 0.000 0.300 176 F C 2.659 178.443 175.800 -0.025 0.000 1.090 176 F CA 1.121 59.118 58.000 -0.004 0.000 1.293 176 F CB -0.587 38.395 39.000 -0.030 0.000 1.013 176 F HN 0.066 nan 8.300 nan 0.000 0.486 177 T N 0.898 115.557 114.554 0.176 0.000 2.746 177 T HA -0.169 4.155 4.350 -0.044 0.000 0.267 177 T C 1.908 176.654 174.700 0.077 0.000 1.039 177 T CA 1.331 63.478 62.100 0.078 0.000 1.142 177 T CB -0.430 68.451 68.868 0.022 0.000 0.866 177 T HN 0.170 nan 8.240 nan 0.000 0.444 178 I N 0.816 121.460 120.570 0.124 0.000 2.127 178 I HA -0.203 3.940 4.170 -0.044 0.000 0.241 178 I C 2.893 179.094 176.117 0.141 0.000 1.075 178 I CA 1.306 62.731 61.300 0.209 0.000 1.334 178 I CB -0.431 37.783 38.000 0.356 0.000 1.040 178 I HN 0.129 nan 8.210 nan 0.000 0.405 179 R N 1.513 122.080 120.500 0.112 0.000 2.094 179 R HA -0.278 4.036 4.340 -0.044 0.000 0.239 179 R C 2.335 178.444 176.300 -0.317 0.000 1.137 179 R CA 2.545 58.467 56.100 -0.296 0.000 0.943 179 R CB -0.507 29.429 30.300 -0.606 0.000 0.850 179 R HN 0.622 nan 8.270 nan 0.000 0.433 180 Q N -0.271 119.424 119.800 -0.175 0.000 2.079 180 Q HA -0.195 4.119 4.340 -0.044 0.000 0.200 180 Q C 1.806 177.753 176.000 -0.088 0.000 0.974 180 Q CA 1.707 57.420 55.803 -0.149 0.000 0.840 180 Q CB -0.293 28.389 28.738 -0.093 0.000 0.898 180 Q HN 0.262 nan 8.270 nan 0.000 0.430 181 E N 1.067 121.254 120.200 -0.021 0.000 2.110 181 E HA -0.126 4.198 4.350 -0.044 0.000 0.193 181 E C 2.037 178.574 176.600 -0.104 0.000 0.988 181 E CA 1.612 58.044 56.400 0.053 0.000 0.804 181 E CB -0.239 29.604 29.700 0.237 0.000 0.745 181 E HN 0.474 nan 8.360 nan 0.000 0.458 182 M N -0.284 119.111 119.600 -0.342 0.000 2.108 182 M HA -0.180 4.274 4.480 -0.044 0.000 0.261 182 M C 2.307 178.511 176.300 -0.161 0.000 1.066 182 M CA 1.749 56.755 55.300 -0.489 0.000 1.107 182 M CB -0.367 32.033 32.600 -0.334 0.000 1.356 182 M HN 0.251 nan 8.290 nan 0.000 0.406 183 A N -0.891 121.882 122.820 -0.078 0.000 1.933 183 A HA -0.164 4.130 4.320 -0.044 0.000 0.218 183 A C 2.250 179.819 177.584 -0.025 0.000 1.175 183 A CA 2.116 54.147 52.037 -0.010 0.000 0.628 183 A CB -0.868 18.079 19.000 -0.089 0.000 0.814 183 A HN 0.448 nan 8.150 nan 0.000 0.444 184 S N -0.777 114.896 115.700 -0.046 0.000 2.399 184 S HA -0.122 4.321 4.470 -0.044 0.000 0.231 184 S C 1.830 176.423 174.600 -0.011 0.000 1.022 184 S CA 1.351 59.538 58.200 -0.022 0.000 0.983 184 S CB -0.235 62.960 63.200 -0.009 0.000 0.803 184 S HN 0.635 nan 8.310 nan 0.000 0.480 185 R N -0.273 120.209 120.500 -0.029 0.000 2.359 185 R HA 0.246 4.560 4.340 -0.044 0.000 0.231 185 R C 1.304 177.594 176.300 -0.016 0.000 0.913 185 R CA 0.488 56.577 56.100 -0.018 0.000 1.075 185 R CB 0.136 30.421 30.300 -0.025 0.000 1.087 185 R HN 0.383 nan 8.270 nan 0.000 0.515 186 G N 1.010 109.806 108.800 -0.006 0.000 2.179 186 G HA2 -0.229 3.704 3.960 -0.044 0.000 0.257 186 G HA3 -0.229 3.704 3.960 -0.044 0.000 0.257 186 G C 0.467 175.373 174.900 0.010 0.000 1.010 186 G CA -0.099 45.009 45.100 0.013 0.000 0.736 186 G HN 0.177 nan 8.290 nan 0.000 0.513 187 L N -0.976 120.237 121.223 -0.017 0.000 2.554 187 L HA 0.300 4.614 4.340 -0.044 0.000 0.225 187 L C 2.209 179.094 176.870 0.024 0.000 1.104 187 L CA 0.451 55.265 54.840 -0.043 0.000 0.866 187 L CB -1.099 40.845 42.059 -0.191 0.000 1.047 187 L HN 0.634 nan 8.230 nan 0.000 0.468 188 W N 0.955 122.190 121.300 -0.108 0.000 2.379 188 W HA -0.197 4.452 4.660 -0.020 0.000 0.307 188 W C 1.835 178.354 176.519 0.001 0.000 1.200 188 W CA 1.145 58.457 57.345 -0.055 0.000 1.297 188 W CB 0.119 29.537 29.460 -0.071 0.000 1.140 188 W HN 0.212 nan 8.180 nan 0.000 0.507 189 D N 0.029 120.392 120.400 -0.061 0.000 2.133 189 D HA -0.233 4.381 4.640 -0.044 0.000 0.192 189 D C 2.254 178.410 176.300 -0.241 0.000 1.001 189 D CA 2.221 56.122 54.000 -0.165 0.000 0.844 189 D CB -0.371 40.411 40.800 -0.030 0.000 0.944 189 D HN 0.139 nan 8.370 nan 0.000 0.447 190 S N -0.845 114.766 115.700 -0.147 0.000 2.357 190 S HA -0.156 4.288 4.470 -0.044 0.000 0.221 190 S C 1.936 176.427 174.600 -0.183 0.000 1.031 190 S CA 0.648 58.771 58.200 -0.127 0.000 0.982 190 S CB -0.548 62.623 63.200 -0.048 0.000 0.853 190 S HN 0.273 nan 8.310 nan 0.000 0.458 191 F N 3.847 123.589 119.950 -0.347 0.000 2.095 191 F HA -0.146 4.348 4.527 -0.054 0.000 0.298 191 F C 2.342 177.791 175.800 -0.584 0.000 1.104 191 F CA 2.269 60.030 58.000 -0.398 0.000 1.232 191 F CB -0.621 38.146 39.000 -0.388 0.000 0.987 191 F HN 0.346 nan 8.300 nan 0.000 0.475 192 R N 0.082 119.979 120.500 -1.004 0.000 2.189 192 R HA -0.116 4.197 4.340 -0.044 0.000 0.223 192 R C 1.727 177.672 176.300 -0.592 0.000 1.092 192 R CA 1.771 57.217 56.100 -1.090 0.000 0.989 192 R CB -0.794 28.609 30.300 -1.495 0.000 0.876 192 R HN 0.412 nan 8.270 nan 0.000 0.457 193 Q N 0.719 120.254 119.800 -0.441 0.000 2.408 193 Q HA 0.062 4.376 4.340 -0.044 0.000 0.205 193 Q C 1.141 177.004 176.000 -0.229 0.000 0.919 193 Q CA 0.885 56.528 55.803 -0.266 0.000 0.932 193 Q CB 0.894 29.518 28.738 -0.189 0.000 1.058 193 Q HN 0.530 nan 8.270 nan 0.000 0.517 194 S N -0.525 115.003 115.700 -0.286 0.000 2.577 194 S HA 0.068 4.512 4.470 -0.044 0.000 0.219 194 S C 0.284 174.769 174.600 -0.191 0.000 0.962 194 S CA -0.410 57.668 58.200 -0.203 0.000 0.921 194 S CB 0.155 63.257 63.200 -0.164 0.000 0.789 194 S HN 0.221 nan 8.310 nan 0.000 0.497 195 E N 2.366 122.431 120.200 -0.225 0.000 2.259 195 E HA 0.249 4.573 4.350 -0.044 0.000 0.281 195 E C 0.123 176.678 176.600 -0.075 0.000 1.037 195 E CA -0.641 55.668 56.400 -0.152 0.000 0.854 195 E CB 0.599 30.205 29.700 -0.158 0.000 1.051 195 E HN 0.631 nan 8.360 nan 0.000 0.409 196 R N 2.324 122.796 120.500 -0.047 0.000 2.782 196 R HA 0.610 4.923 4.340 -0.044 0.000 0.258 196 R C 0.239 176.533 176.300 -0.010 0.000 1.055 196 R CA -0.704 55.378 56.100 -0.029 0.000 1.065 196 R CB 0.768 31.046 30.300 -0.037 0.000 1.172 196 R HN 0.404 nan 8.270 nan 0.000 0.510 197 G N 1.098 109.887 108.800 -0.019 0.000 2.491 197 G HA2 0.052 3.986 3.960 -0.044 0.000 0.238 197 G HA3 0.052 3.986 3.960 -0.044 0.000 0.238 197 G C -0.014 174.846 174.900 -0.068 0.000 1.277 197 G CA -0.569 44.505 45.100 -0.043 0.000 0.851 197 G HN 0.757 nan 8.290 nan 0.000 0.573 198 E N 0.000 120.135 120.200 -0.109 0.000 2.725 198 E HA 0.000 4.324 4.350 -0.044 0.000 0.291 198 E CA 0.000 56.322 56.400 -0.130 0.000 0.976 198 E CB 0.000 29.587 29.700 -0.188 0.000 0.812 198 E HN 0.000 nan 8.360 nan 0.000 0.440