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 3hw3_1_D 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 G 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 0.000 177.301 177.300 0.002 0.000 1.155 -3 P CA 0.000 63.102 63.100 0.002 0.000 0.800 -3 P CB 0.000 31.702 31.700 0.003 0.000 0.726 -2 L N 2.019 123.244 121.223 0.004 0.000 2.372 -2 L HA 0.729 5.068 4.340 -0.001 0.000 0.273 -2 L C 0.560 177.437 176.870 0.011 0.000 0.989 -2 L CA 0.056 54.898 54.840 0.003 0.000 0.841 -2 L CB 1.707 43.765 42.059 -0.001 0.000 1.225 -2 L HN 0.710 nan 8.230 nan 0.000 0.414 -1 G N 2.211 111.021 108.800 0.016 0.000 2.572 -1 G HA2 0.432 4.392 3.960 -0.001 0.000 0.261 -1 G HA3 0.432 4.392 3.960 -0.001 0.000 0.261 -1 G C -0.266 174.656 174.900 0.037 0.000 1.197 -1 G CA 0.024 45.145 45.100 0.034 0.000 0.870 -1 G HN 0.768 nan 8.290 nan 0.000 0.548 0 S N 0.869 116.602 115.700 0.056 0.000 2.610 0 S HA 0.247 4.716 4.470 -0.001 0.000 0.273 0 S C 1.479 176.137 174.600 0.097 0.000 1.274 0 S CA -0.319 57.919 58.200 0.063 0.000 1.023 0 S CB 1.471 64.712 63.200 0.068 0.000 0.962 0 S HN 0.540 nan 8.310 nan 0.000 0.523 1 M N 1.299 120.950 119.600 0.086 0.000 2.080 1 M HA -0.100 4.379 4.480 -0.001 0.000 0.260 1 M C 1.991 178.408 176.300 0.195 0.000 1.068 1 M CA 2.038 57.408 55.300 0.116 0.000 1.109 1 M CB -1.120 31.530 32.600 0.084 0.000 1.342 1 M HN 0.971 nan 8.290 nan 0.000 0.405 2 E N -0.469 119.851 120.200 0.199 0.000 2.085 2 E HA -0.252 4.098 4.350 -0.001 0.000 0.194 2 E C 1.449 178.177 176.600 0.213 0.000 0.994 2 E CA 1.764 58.329 56.400 0.275 0.000 0.801 2 E CB -0.174 29.671 29.700 0.242 0.000 0.743 2 E HN 0.546 nan 8.360 nan 0.000 0.453 3 D N -0.093 120.400 120.400 0.154 0.000 2.117 3 D HA -0.160 4.480 4.640 -0.001 0.000 0.197 3 D C 1.641 177.998 176.300 0.095 0.000 0.987 3 D CA 0.758 54.824 54.000 0.111 0.000 0.829 3 D CB -0.496 40.359 40.800 0.090 0.000 0.961 3 D HN 0.213 nan 8.370 nan 0.000 0.460 4 F N 1.630 121.577 119.950 -0.005 0.000 2.069 4 F HA -0.260 4.268 4.527 0.001 0.000 0.298 4 F C 2.211 177.985 175.800 -0.043 0.000 1.113 4 F CA 1.223 59.197 58.000 -0.043 0.000 1.214 4 F CB -0.555 38.405 39.000 -0.068 0.000 0.978 4 F HN -0.199 nan 8.300 nan 0.000 0.474 5 V N 1.437 121.299 119.914 -0.088 0.000 2.252 5 V HA -0.377 3.743 4.120 -0.001 0.000 0.249 5 V C 2.525 178.518 176.094 -0.168 0.000 1.056 5 V CA 2.582 64.768 62.300 -0.191 0.000 1.022 5 V CB -0.859 30.676 31.823 -0.480 0.000 0.641 5 V HN 0.339 nan 8.190 nan 0.000 0.445 6 R N -0.231 120.219 120.500 -0.082 0.000 2.152 6 R HA -0.187 4.153 4.340 -0.001 0.000 0.232 6 R C 2.363 178.616 176.300 -0.078 0.000 1.117 6 R CA 1.367 57.459 56.100 -0.014 0.000 0.981 6 R CB -0.348 29.995 30.300 0.073 0.000 0.870 6 R HN 0.549 nan 8.270 nan 0.000 0.451 7 Q N 0.783 120.486 119.800 -0.160 0.000 2.163 7 Q HA -0.109 4.231 4.340 -0.001 0.000 0.198 7 Q C 2.093 177.887 176.000 -0.343 0.000 0.954 7 Q CA 1.431 57.111 55.803 -0.204 0.000 0.851 7 Q CB -0.345 28.287 28.738 -0.177 0.000 0.928 7 Q HN 0.368 nan 8.270 nan 0.000 0.459 8 C N 0.178 119.112 119.300 -0.612 0.000 2.467 8 C HA 0.209 4.669 4.460 -0.001 0.000 0.279 8 C C 0.791 175.325 174.990 -0.760 0.000 1.347 8 C CA -0.236 58.242 59.018 -0.899 0.000 1.748 8 C CB -0.828 25.876 27.740 -1.727 0.000 1.977 8 C HN 0.326 nan 8.230 nan 0.000 0.501 9 F N 1.733 121.481 119.950 -0.337 0.000 2.470 9 F HA 0.354 4.881 4.527 -0.001 0.000 0.329 9 F C 0.424 176.117 175.800 -0.179 0.000 1.072 9 F CA -0.767 57.092 58.000 -0.236 0.000 0.989 9 F CB 0.295 39.148 39.000 -0.245 0.000 1.193 9 F HN 0.059 nan 8.300 nan 0.000 0.481 10 N N 3.683 122.407 118.700 0.041 0.000 2.458 10 N HA 0.035 4.775 4.740 -0.001 0.000 0.258 10 N C -1.866 173.636 175.510 -0.014 0.000 1.219 10 N CA -1.239 51.801 53.050 -0.017 0.000 0.902 10 N CB 1.298 39.760 38.487 -0.042 0.000 1.076 10 N HN 0.205 nan 8.380 nan 0.000 0.455 11 P HA -0.161 nan 4.420 nan 0.000 0.219 11 P C 1.641 178.929 177.300 -0.021 0.000 1.146 11 P CA 1.151 64.245 63.100 -0.009 0.000 0.808 11 P CB 0.119 31.816 31.700 -0.005 0.000 0.779 12 M N -0.794 118.777 119.600 -0.048 0.000 2.080 12 M HA -0.165 4.315 4.480 -0.001 0.000 0.260 12 M C 2.022 178.250 176.300 -0.121 0.000 1.068 12 M CA 1.993 57.247 55.300 -0.077 0.000 1.109 12 M CB -0.537 32.001 32.600 -0.104 0.000 1.342 12 M HN -0.214 nan 8.290 nan 0.000 0.405 13 I N -0.783 119.695 120.570 -0.154 0.000 2.202 13 I HA -0.257 3.912 4.170 -0.001 0.000 0.242 13 I C 2.227 178.277 176.117 -0.112 0.000 1.091 13 I CA 1.005 62.193 61.300 -0.186 0.000 1.368 13 I CB -0.502 37.388 38.000 -0.183 0.000 1.058 13 I HN 0.131 nan 8.210 nan 0.000 0.410 14 V N 0.738 120.617 119.914 -0.059 0.000 2.282 14 V HA -0.356 3.764 4.120 -0.001 0.000 0.249 14 V C 2.490 178.640 176.094 0.093 0.000 1.057 14 V CA 2.307 64.623 62.300 0.027 0.000 1.032 14 V CB -0.736 31.127 31.823 0.066 0.000 0.645 14 V HN 0.494 nan 8.190 nan 0.000 0.447 15 E N -0.208 120.017 120.200 0.042 0.000 2.085 15 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 15 E C 2.194 178.820 176.600 0.042 0.000 0.994 15 E CA 1.391 57.816 56.400 0.041 0.000 0.801 15 E CB -0.106 29.607 29.700 0.022 0.000 0.743 15 E HN 0.577 nan 8.360 nan 0.000 0.453 16 L N -0.067 121.169 121.223 0.022 0.000 2.179 16 L HA -0.053 4.287 4.340 -0.001 0.000 0.208 16 L C 2.566 179.470 176.870 0.058 0.000 1.096 16 L CA 0.695 55.559 54.840 0.040 0.000 0.779 16 L CB -0.323 41.755 42.059 0.032 0.000 0.922 16 L HN 0.187 nan 8.230 nan 0.000 0.443 17 A N 0.083 122.940 122.820 0.060 0.000 1.902 17 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 17 A C 2.157 179.819 177.584 0.129 0.000 1.181 17 A CA 1.601 53.704 52.037 0.111 0.000 0.623 17 A CB -0.384 18.701 19.000 0.140 0.000 0.818 17 A HN 0.411 nan 8.150 nan 0.000 0.443 18 E N -0.169 120.102 120.200 0.119 0.000 2.017 18 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 18 E C 2.098 178.704 176.600 0.010 0.000 0.997 18 E CA 1.540 57.943 56.400 0.004 0.000 0.804 18 E CB -0.197 29.501 29.700 -0.004 0.000 0.757 18 E HN 0.576 nan 8.360 nan 0.000 0.448 19 K N 0.441 120.862 120.400 0.035 0.000 2.059 19 K HA -0.228 4.091 4.320 -0.001 0.000 0.212 19 K C 2.128 178.765 176.600 0.061 0.000 1.050 19 K CA 1.513 57.828 56.287 0.046 0.000 0.927 19 K CB -0.236 32.297 32.500 0.054 0.000 0.714 19 K HN 0.094 nan 8.250 nan 0.000 0.447 20 A N 0.906 123.765 122.820 0.064 0.000 1.930 20 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 20 A C 2.112 179.731 177.584 0.059 0.000 1.175 20 A CA 1.475 53.551 52.037 0.066 0.000 0.627 20 A CB -0.407 18.623 19.000 0.050 0.000 0.815 20 A HN 0.192 nan 8.150 nan 0.000 0.443 21 M N -0.762 118.862 119.600 0.039 0.000 2.132 21 M HA -0.128 4.352 4.480 -0.001 0.000 0.263 21 M C 1.995 178.334 176.300 0.064 0.000 1.065 21 M CA 1.587 56.904 55.300 0.030 0.000 1.122 21 M CB -0.377 32.208 32.600 -0.025 0.000 1.365 21 M HN 0.278 nan 8.290 nan 0.000 0.411 22 K N 0.596 121.020 120.400 0.041 0.000 2.362 22 K HA -0.159 4.161 4.320 -0.001 0.000 0.200 22 K C 1.531 178.172 176.600 0.068 0.000 1.046 22 K CA 1.205 57.515 56.287 0.038 0.000 0.952 22 K CB -0.099 32.410 32.500 0.016 0.000 0.753 22 K HN 0.537 nan 8.250 nan 0.000 0.466 23 E N -1.076 119.191 120.200 0.111 0.000 2.479 23 E HA -0.089 4.261 4.350 -0.001 0.000 0.193 23 E C 0.717 177.413 176.600 0.161 0.000 1.049 23 E CA 0.363 56.835 56.400 0.120 0.000 0.870 23 E CB 0.164 29.941 29.700 0.127 0.000 0.944 23 E HN 0.265 nan 8.360 nan 0.000 0.492 24 Y N 0.215 120.525 120.300 0.018 0.000 2.481 24 Y HA 0.312 4.862 4.550 -0.001 0.000 0.247 24 Y C 1.547 177.451 175.900 0.007 0.000 1.151 24 Y CA 0.400 58.510 58.100 0.017 0.000 1.238 24 Y CB 1.484 39.954 38.460 0.018 0.000 1.179 24 Y HN 0.245 nan 8.280 nan 0.000 0.524 25 G N 0.620 109.492 108.800 0.119 0.000 2.162 25 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.260 25 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.260 25 G C 0.099 175.030 174.900 0.052 0.000 0.976 25 G CA 0.200 45.335 45.100 0.057 0.000 0.655 25 G HN 0.390 nan 8.290 nan 0.000 0.533 26 E N 0.670 120.915 120.200 0.075 0.000 2.354 26 E HA 0.421 4.770 4.350 -0.001 0.000 0.269 26 E C -0.489 176.102 176.600 -0.014 0.000 1.036 26 E CA -0.369 56.053 56.400 0.037 0.000 0.876 26 E CB 0.894 30.621 29.700 0.046 0.000 1.009 26 E HN 0.182 nan 8.360 nan 0.000 0.416 27 D N 3.079 123.457 120.400 -0.037 0.000 2.233 27 D HA 0.126 4.765 4.640 -0.001 0.000 0.240 27 D C -1.740 174.472 176.300 -0.146 0.000 1.074 27 D CA -2.471 51.478 54.000 -0.086 0.000 0.838 27 D CB 1.456 42.220 40.800 -0.059 0.000 1.124 27 D HN 0.124 nan 8.370 nan 0.000 0.475 28 P HA -0.119 nan 4.420 nan 0.000 0.219 28 P C 0.691 177.791 177.300 -0.334 0.000 1.146 28 P CA 0.982 63.717 63.100 -0.609 0.000 0.808 28 P CB 0.524 31.460 31.700 -1.274 0.000 0.779 29 K N -1.189 119.096 120.400 -0.193 0.000 2.365 29 K HA 0.104 4.424 4.320 -0.001 0.000 0.197 29 K C 1.935 178.523 176.600 -0.020 0.000 1.042 29 K CA 0.583 56.828 56.287 -0.070 0.000 0.987 29 K CB -0.040 32.427 32.500 -0.057 0.000 0.779 29 K HN 0.209 nan 8.250 nan 0.000 0.484 30 I N -0.134 120.420 120.570 -0.027 0.000 3.136 30 I HA -0.034 4.136 4.170 -0.001 0.000 0.262 30 I C 0.076 176.207 176.117 0.024 0.000 1.132 30 I CA 0.157 61.458 61.300 0.001 0.000 1.450 30 I CB 0.449 38.445 38.000 -0.006 0.000 1.315 30 I HN -0.085 nan 8.210 nan 0.000 0.460 31 E N 1.280 121.493 120.200 0.022 0.000 1.964 31 E HA 0.043 4.392 4.350 -0.001 0.000 0.264 31 E C 0.783 177.452 176.600 0.115 0.000 1.120 31 E CA -0.092 56.341 56.400 0.055 0.000 1.061 31 E CB 0.550 30.276 29.700 0.043 0.000 1.190 31 E HN 0.103 nan 8.360 nan 0.000 0.459 32 T N 1.823 116.461 114.554 0.141 0.000 2.942 32 T HA -0.069 4.281 4.350 -0.001 0.000 0.265 32 T C 1.445 176.299 174.700 0.257 0.000 1.062 32 T CA 1.082 63.320 62.100 0.230 0.000 1.139 32 T CB 0.128 69.103 68.868 0.179 0.000 0.883 32 T HN 0.237 nan 8.240 nan 0.000 0.468 33 N N 1.304 120.139 118.700 0.223 0.000 2.106 33 N HA -0.052 4.688 4.740 -0.001 0.000 0.188 33 N C 1.866 177.577 175.510 0.335 0.000 1.029 33 N CA 1.085 54.332 53.050 0.327 0.000 0.848 33 N CB -0.337 38.282 38.487 0.221 0.000 1.007 33 N HN 0.387 nan 8.380 nan 0.000 0.423 34 K N 0.930 121.455 120.400 0.209 0.000 2.032 34 K HA -0.081 4.239 4.320 -0.001 0.000 0.209 34 K C 2.006 178.751 176.600 0.242 0.000 1.048 34 K CA 1.000 57.391 56.287 0.173 0.000 0.927 34 K CB -0.569 31.993 32.500 0.103 0.000 0.712 34 K HN 0.166 nan 8.250 nan 0.000 0.441 35 F N 0.257 120.244 119.950 0.061 0.000 2.065 35 F HA -0.307 4.220 4.527 -0.001 0.000 0.298 35 F C 1.988 177.787 175.800 -0.001 0.000 1.112 35 F CA 1.221 59.232 58.000 0.018 0.000 1.212 35 F CB -0.218 38.795 39.000 0.021 0.000 0.975 35 F HN 0.200 nan 8.300 nan 0.000 0.476 36 A N 0.298 123.141 122.820 0.038 0.000 1.902 36 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 36 A C 2.276 179.902 177.584 0.070 0.000 1.181 36 A CA 1.614 53.582 52.037 -0.116 0.000 0.623 36 A CB -1.402 17.475 19.000 -0.205 0.000 0.818 36 A HN 0.526 nan 8.150 nan 0.000 0.443 37 A N -0.251 122.773 122.820 0.340 0.000 1.933 37 A HA -0.069 4.251 4.320 -0.001 0.000 0.218 37 A C 2.110 179.814 177.584 0.200 0.000 1.175 37 A CA 1.538 53.808 52.037 0.390 0.000 0.628 37 A CB -0.550 18.634 19.000 0.306 0.000 0.814 37 A HN 0.499 nan 8.150 nan 0.000 0.444 38 I N -0.983 119.648 120.570 0.102 0.000 2.286 38 I HA -0.269 3.900 4.170 -0.001 0.000 0.245 38 I C 2.463 178.567 176.117 -0.023 0.000 1.104 38 I CA 0.835 62.176 61.300 0.068 0.000 1.397 38 I CB -0.335 37.709 38.000 0.073 0.000 1.072 38 I HN 0.376 nan 8.210 nan 0.000 0.417 39 C N 0.299 119.436 119.300 -0.271 0.000 2.432 39 C HA -0.173 4.287 4.460 -0.001 0.000 0.277 39 C C 3.018 177.687 174.990 -0.535 0.000 1.249 39 C CA 1.607 60.217 59.018 -0.679 0.000 1.725 39 C CB -1.084 25.663 27.740 -1.655 0.000 2.028 39 C HN 0.504 nan 8.230 nan 0.000 0.477 40 T N -0.842 113.550 114.554 -0.271 0.000 2.674 40 T HA -0.227 4.122 4.350 -0.001 0.000 0.265 40 T C 1.813 176.598 174.700 0.142 0.000 1.039 40 T CA 1.767 63.983 62.100 0.194 0.000 1.150 40 T CB -0.627 68.532 68.868 0.485 0.000 0.864 40 T HN 0.659 nan 8.240 nan 0.000 0.427 41 H N 0.667 119.781 119.070 0.073 0.000 2.319 41 H HA -0.076 4.480 4.556 -0.001 0.000 0.299 41 H C 2.277 177.644 175.328 0.066 0.000 1.092 41 H CA 1.291 57.382 56.048 0.073 0.000 1.302 41 H CB -0.380 29.434 29.762 0.086 0.000 1.373 41 H HN 0.125 nan 8.280 nan 0.000 0.497 42 L N 1.658 122.921 121.223 0.068 0.000 1.990 42 L HA -0.184 4.156 4.340 -0.001 0.000 0.213 42 L C 2.720 179.640 176.870 0.084 0.000 1.072 42 L CA 1.935 56.822 54.840 0.078 0.000 0.755 42 L CB -1.355 40.722 42.059 0.032 0.000 0.889 42 L HN 0.397 nan 8.230 nan 0.000 0.432 43 E N -1.058 119.146 120.200 0.006 0.000 2.097 43 E HA -0.216 4.133 4.350 -0.001 0.000 0.196 43 E C 2.181 178.806 176.600 0.042 0.000 1.000 43 E CA 1.722 58.143 56.400 0.035 0.000 0.804 43 E CB 0.060 29.825 29.700 0.108 0.000 0.740 43 E HN 0.297 nan 8.360 nan 0.000 0.454 44 V N 0.138 120.027 119.914 -0.042 0.000 2.358 44 V HA -0.317 3.802 4.120 -0.001 0.000 0.246 44 V C 2.479 178.512 176.094 -0.102 0.000 1.047 44 V CA 1.596 63.811 62.300 -0.142 0.000 1.035 44 V CB -0.404 31.279 31.823 -0.234 0.000 0.658 44 V HN 0.553 nan 8.190 nan 0.000 0.452 45 C N -0.422 118.799 119.300 -0.132 0.000 2.413 45 C HA -0.199 4.260 4.460 -0.001 0.000 0.276 45 C C 2.498 177.480 174.990 -0.014 0.000 1.236 45 C CA 1.138 60.084 59.018 -0.121 0.000 1.735 45 C CB -1.352 26.280 27.740 -0.180 0.000 2.031 45 C HN 0.549 nan 8.230 nan 0.000 0.474 46 F N 0.667 120.571 119.950 -0.075 0.000 2.102 46 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 46 F C 2.599 178.381 175.800 -0.031 0.000 1.105 46 F CA 1.594 59.576 58.000 -0.031 0.000 1.239 46 F CB -0.504 38.486 39.000 -0.017 0.000 0.991 46 F HN 0.148 nan 8.300 nan 0.000 0.474 47 M N -1.515 118.159 119.600 0.124 0.000 2.108 47 M HA -0.276 4.203 4.480 -0.001 0.000 0.261 47 M C 2.127 178.398 176.300 -0.048 0.000 1.066 47 M CA 1.760 57.067 55.300 0.013 0.000 1.107 47 M CB -0.765 31.802 32.600 -0.055 0.000 1.356 47 M HN 0.174 nan 8.290 nan 0.000 0.406 48 Y N 1.302 121.478 120.300 -0.206 0.000 2.224 48 Y HA -0.148 4.401 4.550 -0.001 0.000 0.289 48 Y C 2.079 177.707 175.900 -0.452 0.000 1.146 48 Y CA 1.137 59.048 58.100 -0.315 0.000 1.182 48 Y CB -0.118 38.141 38.460 -0.334 0.000 0.983 48 Y HN 0.257 nan 8.280 nan 0.000 0.524 76 F N 2.036 122.089 119.950 0.173 0.000 2.469 76 F HA 0.466 4.992 4.527 -0.001 0.000 0.332 76 F C -0.043 175.854 175.800 0.162 0.000 1.103 76 F CA -0.867 57.207 58.000 0.124 0.000 0.979 76 F CB 1.899 40.951 39.000 0.087 0.000 1.137 76 F HN -0.078 nan 8.300 nan 0.000 0.463 77 E N 2.926 123.313 120.200 0.312 0.000 2.197 77 E HA 0.470 4.819 4.350 -0.001 0.000 0.281 77 E C -0.937 175.752 176.600 0.149 0.000 0.995 77 E CA -0.281 56.264 56.400 0.243 0.000 0.808 77 E CB 0.803 30.642 29.700 0.231 0.000 1.093 77 E HN 0.444 nan 8.360 nan 0.000 0.394 78 I N 6.173 126.768 120.570 0.042 0.000 2.342 78 I HA 0.187 4.356 4.170 -0.001 0.000 0.291 78 I C 0.732 176.829 176.117 -0.033 0.000 1.010 78 I CA -0.039 61.216 61.300 -0.074 0.000 1.308 78 I CB 0.845 38.654 38.000 -0.317 0.000 1.400 78 I HN 0.670 nan 8.210 nan 0.000 0.488 79 I N 2.493 123.050 120.570 -0.022 0.000 3.565 79 I HA 0.075 4.245 4.170 -0.001 0.000 0.287 79 I C 0.993 177.090 176.117 -0.034 0.000 1.193 79 I CA 0.061 61.347 61.300 -0.023 0.000 1.402 79 I CB 0.171 38.157 38.000 -0.024 0.000 1.284 79 I HN 0.523 nan 8.210 nan 0.000 0.454 80 E N 1.359 121.548 120.200 -0.019 0.000 2.437 80 E HA 0.191 4.541 4.350 -0.001 0.000 0.263 80 E C 1.010 177.661 176.600 0.084 0.000 1.030 80 E CA 1.182 57.608 56.400 0.043 0.000 0.934 80 E CB 0.462 30.216 29.700 0.091 0.000 0.943 80 E HN 0.416 nan 8.360 nan 0.000 0.444 81 G N 3.677 112.560 108.800 0.138 0.000 2.241 81 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.244 81 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.244 81 G C 0.233 175.214 174.900 0.136 0.000 0.998 81 G CA 0.297 45.513 45.100 0.194 0.000 0.621 81 G HN 0.532 nan 8.290 nan 0.000 0.519 82 R N 1.464 122.015 120.500 0.086 0.000 2.500 82 R HA 0.476 4.815 4.340 -0.001 0.000 0.277 82 R C -0.048 176.295 176.300 0.070 0.000 1.026 82 R CA -0.319 55.824 56.100 0.072 0.000 1.058 82 R CB 0.680 31.006 30.300 0.043 0.000 1.078 82 R HN 0.431 nan 8.270 nan 0.000 0.509 83 D N 1.990 122.436 120.400 0.078 0.000 2.378 83 D HA -0.039 4.600 4.640 -0.001 0.000 0.238 83 D C 0.852 177.208 176.300 0.094 0.000 1.180 83 D CA -0.244 53.809 54.000 0.088 0.000 0.895 83 D CB 0.657 41.508 40.800 0.084 0.000 1.192 83 D HN 0.332 nan 8.370 nan 0.000 0.438 84 R N 0.608 121.183 120.500 0.126 0.000 2.119 84 R HA -0.138 4.201 4.340 -0.001 0.000 0.246 84 R C 2.015 178.456 176.300 0.236 0.000 1.146 84 R CA 1.636 57.846 56.100 0.184 0.000 0.962 84 R CB -1.098 29.340 30.300 0.231 0.000 0.863 84 R HN 0.584 nan 8.270 nan 0.000 0.442 85 T N 1.206 115.866 114.554 0.177 0.000 2.701 85 T HA -0.139 4.211 4.350 -0.001 0.000 0.263 85 T C 1.824 176.614 174.700 0.151 0.000 1.040 85 T CA 1.341 63.542 62.100 0.168 0.000 1.147 85 T CB -0.159 68.774 68.868 0.108 0.000 0.865 85 T HN 0.031 nan 8.240 nan 0.000 0.426 86 M N 1.506 121.171 119.600 0.108 0.000 2.117 86 M HA 0.084 4.564 4.480 -0.001 0.000 0.262 86 M C 2.397 178.740 176.300 0.071 0.000 1.065 86 M CA 1.182 56.534 55.300 0.085 0.000 1.114 86 M CB -1.006 31.637 32.600 0.071 0.000 1.361 86 M HN 0.268 nan 8.290 nan 0.000 0.408 87 A N -1.393 121.450 122.820 0.038 0.000 1.865 87 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 87 A C 2.064 179.578 177.584 -0.117 0.000 1.191 87 A CA 1.844 53.837 52.037 -0.074 0.000 0.623 87 A CB -1.531 17.371 19.000 -0.164 0.000 0.826 87 A HN 0.724 nan 8.150 nan 0.000 0.444 88 W N 0.292 121.606 121.300 0.023 0.000 2.425 88 W HA -0.100 4.560 4.660 -0.000 0.000 0.277 88 W C 2.853 179.380 176.519 0.013 0.000 1.231 88 W CA 1.664 59.013 57.345 0.006 0.000 1.248 88 W CB -0.293 29.167 29.460 0.001 0.000 1.117 88 W HN 0.525 nan 8.180 nan 0.000 0.568 89 T N -2.535 112.157 114.554 0.230 0.000 2.904 89 T HA -0.171 4.179 4.350 -0.001 0.000 0.267 89 T C 1.817 176.587 174.700 0.117 0.000 1.059 89 T CA 1.332 63.524 62.100 0.153 0.000 1.137 89 T CB -0.774 68.161 68.868 0.112 0.000 0.879 89 T HN 0.022 nan 8.240 nan 0.000 0.467 90 V N 0.985 120.956 119.914 0.096 0.000 2.358 90 V HA -0.058 4.062 4.120 -0.001 0.000 0.246 90 V C 2.631 178.782 176.094 0.094 0.000 1.047 90 V CA 1.701 64.051 62.300 0.083 0.000 1.035 90 V CB -0.573 31.291 31.823 0.069 0.000 0.658 90 V HN 0.464 nan 8.190 nan 0.000 0.452 91 V N 1.025 120.992 119.914 0.087 0.000 2.295 91 V HA -0.298 3.822 4.120 -0.001 0.000 0.246 91 V C 2.225 178.426 176.094 0.178 0.000 1.049 91 V CA 2.847 65.216 62.300 0.116 0.000 1.024 91 V CB -1.148 30.631 31.823 -0.073 0.000 0.648 91 V HN 0.675 nan 8.190 nan 0.000 0.447 92 N N -0.149 118.665 118.700 0.191 0.000 2.120 92 N HA -0.180 4.560 4.740 -0.001 0.000 0.188 92 N C 2.040 177.608 175.510 0.097 0.000 1.024 92 N CA 1.391 54.531 53.050 0.150 0.000 0.852 92 N CB -0.212 38.355 38.487 0.135 0.000 1.003 92 N HN 0.445 nan 8.380 nan 0.000 0.424 93 S N 0.863 116.614 115.700 0.084 0.000 2.368 93 S HA -0.063 4.407 4.470 -0.001 0.000 0.225 93 S C 1.871 176.491 174.600 0.033 0.000 1.030 93 S CA 0.770 59.004 58.200 0.057 0.000 0.999 93 S CB -0.301 62.935 63.200 0.060 0.000 0.844 93 S HN 0.227 nan 8.310 nan 0.000 0.459 94 I N 1.157 121.732 120.570 0.008 0.000 2.163 94 I HA -0.228 3.941 4.170 -0.001 0.000 0.243 94 I C 2.619 178.671 176.117 -0.108 0.000 1.085 94 I CA 1.198 62.422 61.300 -0.127 0.000 1.347 94 I CB -0.606 37.166 38.000 -0.380 0.000 1.044 94 I HN 0.429 nan 8.210 nan 0.000 0.408 95 C N 0.690 119.999 119.300 0.014 0.000 2.425 95 C HA -0.123 4.337 4.460 -0.001 0.000 0.277 95 C C 2.597 177.606 174.990 0.032 0.000 1.280 95 C CA 0.756 59.806 59.018 0.054 0.000 1.744 95 C CB -1.434 26.382 27.740 0.126 0.000 1.989 95 C HN 0.551 nan 8.230 nan 0.000 0.491 96 N N 0.562 119.281 118.700 0.032 0.000 2.216 96 N HA -0.076 4.663 4.740 -0.001 0.000 0.183 96 N C 1.736 177.258 175.510 0.019 0.000 1.017 96 N CA 1.612 54.678 53.050 0.027 0.000 0.861 96 N CB -0.562 37.943 38.487 0.029 0.000 0.986 96 N HN 0.522 nan 8.380 nan 0.000 0.428 97 T N -0.462 114.100 114.554 0.014 0.000 2.901 97 T HA -0.044 4.306 4.350 -0.001 0.000 0.252 97 T C 2.019 176.732 174.700 0.021 0.000 1.035 97 T CA 1.611 63.721 62.100 0.017 0.000 1.142 97 T CB -0.322 68.560 68.868 0.023 0.000 0.869 97 T HN 0.462 nan 8.240 nan 0.000 0.442 98 T N -0.991 113.568 114.554 0.008 0.000 3.067 98 T HA 0.354 4.703 4.350 -0.001 0.000 0.257 98 T C 1.942 176.658 174.700 0.027 0.000 1.105 98 T CA 1.007 63.124 62.100 0.028 0.000 1.104 98 T CB -0.221 68.656 68.868 0.014 0.000 0.925 98 T HN 0.525 nan 8.240 nan 0.000 0.498 99 G N 0.771 109.582 108.800 0.019 0.000 2.184 99 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.264 99 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.264 99 G C 0.306 175.236 174.900 0.049 0.000 0.975 99 G CA 0.202 45.321 45.100 0.033 0.000 0.642 99 G HN 1.058 nan 8.290 nan 0.000 0.536 100 V N 1.121 121.065 119.914 0.049 0.000 2.763 100 V HA 0.382 4.502 4.120 -0.001 0.000 0.306 100 V C 1.097 177.279 176.094 0.147 0.000 1.059 100 V CA 0.553 62.912 62.300 0.097 0.000 1.138 100 V CB 1.265 33.145 31.823 0.094 0.000 0.940 100 V HN 0.517 nan 8.190 nan 0.000 0.489 101 E N 5.114 125.406 120.200 0.152 0.000 2.608 101 E HA -0.052 4.298 4.350 -0.001 0.000 0.259 101 E C 0.106 176.830 176.600 0.207 0.000 0.951 101 E CA 0.220 56.708 56.400 0.145 0.000 0.945 101 E CB 0.361 30.133 29.700 0.119 0.000 0.916 101 E HN 0.660 nan 8.360 nan 0.000 0.477 102 K N 5.729 126.215 120.400 0.143 0.000 2.416 102 K HA 0.138 4.457 4.320 -0.001 0.000 0.283 102 K C -2.079 174.569 176.600 0.079 0.000 1.037 102 K CA -1.467 54.901 56.287 0.134 0.000 0.995 102 K CB 0.549 33.110 32.500 0.101 0.000 0.938 102 K HN 0.410 nan 8.250 nan 0.000 0.475 103 P HA 0.067 nan 4.420 nan 0.000 0.274 103 P C 0.047 177.365 177.300 0.030 0.000 1.231 103 P CA -0.271 62.809 63.100 -0.034 0.000 0.790 103 P CB 1.048 32.610 31.700 -0.230 0.000 0.951 104 K N 0.756 121.091 120.400 -0.109 0.000 2.057 104 K HA -0.035 4.285 4.320 -0.001 0.000 0.206 104 K C -0.047 176.350 176.600 -0.338 0.000 1.050 104 K CA 1.140 57.215 56.287 -0.354 0.000 0.935 104 K CB -0.070 32.016 32.500 -0.691 0.000 0.715 104 K HN 0.367 nan 8.250 nan 0.000 0.439 105 F N 0.706 120.735 119.950 0.132 0.000 2.508 105 F HA 0.333 4.860 4.527 -0.001 0.000 0.325 105 F C 0.060 175.824 175.800 -0.061 0.000 1.090 105 F CA -1.038 57.027 58.000 0.107 0.000 0.945 105 F CB 1.048 40.063 39.000 0.025 0.000 1.156 105 F HN -0.203 nan 8.300 nan 0.000 0.463 106 L N 5.648 126.868 121.223 -0.006 0.000 2.559 106 L HA 0.088 4.427 4.340 -0.001 0.000 0.274 106 L C -1.741 174.981 176.870 -0.247 0.000 1.205 106 L CA -1.089 53.461 54.840 -0.484 0.000 0.907 106 L CB 0.358 42.084 42.059 -0.554 0.000 1.153 106 L HN 0.417 nan 8.230 nan 0.000 0.490 107 P HA 0.238 nan 4.420 nan 0.000 0.310 107 P C -0.529 176.731 177.300 -0.068 0.000 1.309 107 P CA -0.445 62.578 63.100 -0.129 0.000 0.769 107 P CB 1.408 33.035 31.700 -0.121 0.000 1.327 108 D N -1.396 119.012 120.400 0.012 0.000 2.323 108 D HA 0.225 4.865 4.640 -0.001 0.000 0.218 108 D C 0.605 176.909 176.300 0.007 0.000 0.973 108 D CA 0.995 55.003 54.000 0.014 0.000 0.890 108 D CB 0.344 41.156 40.800 0.019 0.000 1.011 108 D HN 0.243 nan 8.370 nan 0.000 0.499 109 L N -1.027 120.236 121.223 0.067 0.000 2.409 109 L HA 0.411 4.751 4.340 -0.001 0.000 0.255 109 L C -1.405 175.641 176.870 0.293 0.000 1.027 109 L CA -1.208 53.704 54.840 0.121 0.000 0.834 109 L CB 2.270 44.340 42.059 0.019 0.000 1.426 109 L HN -0.193 nan 8.230 nan 0.000 0.411 110 Y N 0.558 120.915 120.300 0.095 0.000 2.376 110 Y HA 0.405 4.955 4.550 -0.001 0.000 0.340 110 Y C -0.898 174.894 175.900 -0.180 0.000 0.965 110 Y CA -0.706 57.291 58.100 -0.171 0.000 1.078 110 Y CB 1.603 39.776 38.460 -0.477 0.000 1.193 110 Y HN 0.456 nan 8.280 nan 0.000 0.452 111 D N 4.611 124.470 120.400 -0.902 0.000 2.373 111 D HA 0.086 4.726 4.640 -0.001 0.000 0.227 111 D C -0.078 175.628 176.300 -0.990 0.000 1.091 111 D CA 0.001 53.583 54.000 -0.697 0.000 0.840 111 D CB 0.550 41.145 40.800 -0.342 0.000 1.060 111 D HN 0.644 nan 8.370 nan 0.000 0.502 112 Y N 2.535 122.549 120.300 -0.477 0.000 2.439 112 Y HA -0.031 4.519 4.550 -0.001 0.000 0.292 112 Y C 2.367 178.136 175.900 -0.218 0.000 1.130 112 Y CA 0.638 58.617 58.100 -0.202 0.000 1.254 112 Y CB 0.188 38.608 38.460 -0.065 0.000 1.000 112 Y HN 0.353 nan 8.280 nan 0.000 0.554 113 K N 0.370 120.668 120.400 -0.170 0.000 2.067 113 K HA -0.090 4.229 4.320 -0.001 0.000 0.203 113 K C 1.199 177.713 176.600 -0.144 0.000 1.048 113 K CA 1.158 57.361 56.287 -0.141 0.000 0.954 113 K CB 0.160 32.554 32.500 -0.177 0.000 0.737 113 K HN 0.195 nan 8.250 nan 0.000 0.444 114 E N 0.904 120.977 120.200 -0.212 0.000 2.489 114 E HA -0.026 4.324 4.350 -0.001 0.000 0.193 114 E C -0.474 176.001 176.600 -0.208 0.000 1.057 114 E CA 0.003 56.292 56.400 -0.185 0.000 0.866 114 E CB -0.348 29.235 29.700 -0.196 0.000 0.916 114 E HN 0.314 nan 8.360 nan 0.000 0.500 115 N N 1.753 120.280 118.700 -0.290 0.000 2.669 115 N HA -0.243 4.496 4.740 -0.001 0.000 0.266 115 N C -0.769 174.550 175.510 -0.317 0.000 1.024 115 N CA 0.813 53.697 53.050 -0.278 0.000 0.766 115 N CB -0.860 37.629 38.487 0.003 0.000 0.898 115 N HN 0.305 nan 8.380 nan 0.000 0.548 116 R N -0.847 119.249 120.500 -0.674 0.000 2.604 116 R HA 0.490 4.829 4.340 -0.001 0.000 0.270 116 R C -1.148 174.862 176.300 -0.484 0.000 1.052 116 R CA -0.911 54.988 56.100 -0.336 0.000 0.902 116 R CB 0.756 30.976 30.300 -0.134 0.000 1.233 116 R HN -0.095 nan 8.270 nan 0.000 0.455 117 F N 1.930 121.911 119.950 0.052 0.000 2.490 117 F HA 0.355 4.881 4.527 -0.001 0.000 0.336 117 F C 0.631 176.459 175.800 0.048 0.000 1.178 117 F CA 0.028 58.089 58.000 0.102 0.000 1.301 117 F CB 0.742 39.834 39.000 0.154 0.000 1.175 117 F HN 0.281 nan 8.300 nan 0.000 0.593 118 I N 1.485 122.214 120.570 0.265 0.000 2.533 118 I HA 0.242 4.412 4.170 -0.001 0.000 0.290 118 I C -0.697 175.469 176.117 0.082 0.000 1.056 118 I CA -0.816 60.568 61.300 0.140 0.000 1.057 118 I CB 1.876 39.896 38.000 0.033 0.000 1.240 118 I HN 0.381 nan 8.210 nan 0.000 0.423 119 E N 6.025 126.262 120.200 0.061 0.000 2.134 119 E HA 0.449 4.798 4.350 -0.001 0.000 0.278 119 E C -0.896 175.722 176.600 0.031 0.000 0.959 119 E CA -0.659 55.758 56.400 0.027 0.000 0.783 119 E CB 1.736 31.427 29.700 -0.015 0.000 1.095 119 E HN 0.290 nan 8.360 nan 0.000 0.399 120 I N 2.190 122.802 120.570 0.070 0.000 2.359 120 I HA 0.432 4.602 4.170 -0.001 0.000 0.294 120 I C 0.807 177.108 176.117 0.306 0.000 0.987 120 I CA -0.600 60.774 61.300 0.123 0.000 1.225 120 I CB 1.244 39.219 38.000 -0.041 0.000 1.366 120 I HN 0.382 nan 8.210 nan 0.000 0.466 121 G N 5.059 114.064 108.800 0.342 0.000 2.495 121 G HA2 0.620 4.579 3.960 -0.001 0.000 0.318 121 G HA3 0.620 4.579 3.960 -0.001 0.000 0.318 121 G C -1.328 173.906 174.900 0.558 0.000 1.257 121 G CA -0.362 45.056 45.100 0.529 0.000 0.962 121 G HN 0.312 nan 8.290 nan 0.000 0.483 122 V N 0.944 121.153 119.914 0.492 0.000 2.444 122 V HA 0.662 4.782 4.120 -0.001 0.000 0.294 122 V C 0.151 176.301 176.094 0.093 0.000 1.022 122 V CA -0.594 61.869 62.300 0.272 0.000 0.850 122 V CB 1.547 33.473 31.823 0.171 0.000 0.992 122 V HN 0.817 nan 8.190 nan 0.000 0.426 123 T N 4.194 118.795 114.554 0.079 0.000 2.885 123 T HA 0.429 4.779 4.350 -0.001 0.000 0.285 123 T C 0.813 175.678 174.700 0.275 0.000 1.019 123 T CA -0.753 61.307 62.100 -0.067 0.000 1.010 123 T CB 1.161 69.921 68.868 -0.179 0.000 1.022 123 T HN 0.775 nan 8.240 nan 0.000 0.466 124 R N 3.004 123.602 120.500 0.163 0.000 2.359 124 R HA 0.343 4.683 4.340 -0.001 0.000 0.231 124 R C 0.738 177.089 176.300 0.084 0.000 0.913 124 R CA -0.394 55.837 56.100 0.218 0.000 1.075 124 R CB 0.449 30.632 30.300 -0.195 0.000 1.087 124 R HN 0.394 nan 8.270 nan 0.000 0.515 125 R N 0.789 121.316 120.500 0.045 0.000 2.948 125 R HA 0.291 4.630 4.340 -0.001 0.000 0.216 125 R C -0.300 176.072 176.300 0.119 0.000 1.557 125 R CA -0.932 55.196 56.100 0.046 0.000 0.970 125 R CB 0.297 30.596 30.300 -0.003 0.000 2.255 125 R HN -0.006 nan 8.270 nan 0.000 0.527 126 E N 2.069 122.340 120.200 0.118 0.000 2.313 126 E HA 0.022 4.372 4.350 -0.001 0.000 0.276 126 E C 1.302 178.020 176.600 0.197 0.000 1.031 126 E CA 0.009 56.499 56.400 0.150 0.000 0.857 126 E CB 1.587 31.366 29.700 0.132 0.000 1.040 126 E HN 0.470 nan 8.360 nan 0.000 0.408 127 V N 1.307 121.350 119.914 0.214 0.000 2.332 127 V HA -0.302 3.817 4.120 -0.001 0.000 0.248 127 V C 2.066 178.353 176.094 0.322 0.000 1.055 127 V CA 1.926 64.384 62.300 0.263 0.000 1.038 127 V CB -0.775 31.174 31.823 0.211 0.000 0.651 127 V HN 0.672 nan 8.190 nan 0.000 0.450 128 H N 1.395 120.553 119.070 0.146 0.000 2.387 128 H HA -0.065 4.491 4.556 -0.001 0.000 0.299 128 H C 2.300 177.740 175.328 0.187 0.000 1.090 128 H CA 2.258 58.387 56.048 0.135 0.000 1.332 128 H CB -0.742 29.053 29.762 0.054 0.000 1.386 128 H HN 0.514 nan 8.280 nan 0.000 0.516 129 T N -0.177 114.464 114.554 0.144 0.000 2.652 129 T HA -0.214 4.136 4.350 -0.001 0.000 0.267 129 T C 1.665 176.457 174.700 0.152 0.000 1.039 129 T CA 1.647 63.797 62.100 0.082 0.000 1.153 129 T CB -0.721 68.204 68.868 0.095 0.000 0.863 129 T HN 0.351 nan 8.240 nan 0.000 0.428 130 Y N 0.620 120.963 120.300 0.071 0.000 2.224 130 Y HA -0.133 4.417 4.550 -0.001 0.000 0.289 130 Y C 2.233 178.162 175.900 0.048 0.000 1.146 130 Y CA 0.449 58.583 58.100 0.056 0.000 1.182 130 Y CB -0.824 37.688 38.460 0.088 0.000 0.983 130 Y HN 0.325 nan 8.280 nan 0.000 0.524 131 Y N -0.108 120.211 120.300 0.032 0.000 2.114 131 Y HA -0.317 4.233 4.550 -0.001 0.000 0.282 131 Y C 2.146 177.977 175.900 -0.115 0.000 1.165 131 Y CA 2.241 60.312 58.100 -0.048 0.000 1.148 131 Y CB -0.571 37.937 38.460 0.081 0.000 0.972 131 Y HN 0.120 nan 8.280 nan 0.000 0.504 132 L N -0.206 121.013 121.223 -0.007 0.000 2.072 132 L HA -0.167 4.172 4.340 -0.001 0.000 0.205 132 L C 2.416 179.184 176.870 -0.169 0.000 1.079 132 L CA 1.417 56.204 54.840 -0.088 0.000 0.752 132 L CB -0.561 41.438 42.059 -0.099 0.000 0.906 132 L HN 0.248 nan 8.230 nan 0.000 0.436 133 E N 0.083 120.193 120.200 -0.150 0.000 2.065 133 E HA -0.264 4.085 4.350 -0.001 0.000 0.201 133 E C 2.185 178.631 176.600 -0.257 0.000 1.016 133 E CA 1.326 57.629 56.400 -0.161 0.000 0.818 133 E CB 0.011 29.648 29.700 -0.105 0.000 0.749 133 E HN 0.263 nan 8.360 nan 0.000 0.453 134 K N 0.297 120.454 120.400 -0.406 0.000 2.032 134 K HA -0.144 4.176 4.320 -0.001 0.000 0.209 134 K C 2.091 178.484 176.600 -0.345 0.000 1.048 134 K CA 1.300 57.331 56.287 -0.427 0.000 0.927 134 K CB -0.728 31.446 32.500 -0.544 0.000 0.712 134 K HN 0.144 nan 8.250 nan 0.000 0.441 135 A N 2.082 124.648 122.820 -0.424 0.000 1.908 135 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 135 A C 2.157 179.648 177.584 -0.154 0.000 1.181 135 A CA 1.745 53.597 52.037 -0.309 0.000 0.627 135 A CB -0.555 18.248 19.000 -0.327 0.000 0.818 135 A HN 0.342 nan 8.150 nan 0.000 0.445 136 N N -0.292 118.324 118.700 -0.140 0.000 2.069 136 N HA -0.188 4.551 4.740 -0.001 0.000 0.191 136 N C 1.880 177.353 175.510 -0.061 0.000 1.031 136 N CA 1.792 54.794 53.050 -0.081 0.000 0.852 136 N CB -0.193 38.245 38.487 -0.080 0.000 1.018 136 N HN 0.680 nan 8.380 nan 0.000 0.423 137 K N 1.346 121.681 120.400 -0.107 0.000 1.995 137 K HA -0.068 4.252 4.320 -0.001 0.000 0.207 137 K C 2.351 178.943 176.600 -0.013 0.000 1.041 137 K CA 1.054 57.269 56.287 -0.120 0.000 0.942 137 K CB -0.327 32.022 32.500 -0.251 0.000 0.731 137 K HN 0.240 nan 8.250 nan 0.000 0.439 138 I N -0.553 119.996 120.570 -0.034 0.000 2.493 138 I HA -0.077 4.092 4.170 -0.001 0.000 0.254 138 I C -0.076 176.191 176.117 0.250 0.000 1.160 138 I CA 0.746 62.157 61.300 0.186 0.000 1.445 138 I CB -0.276 37.770 38.000 0.077 0.000 1.086 138 I HN 0.279 nan 8.210 nan 0.000 0.433 139 K N 1.596 122.060 120.400 0.106 0.000 6.195 139 K HA -0.174 4.145 4.320 -0.001 0.000 0.682 139 K C -0.117 176.510 176.600 0.045 0.000 1.565 139 K CA 0.930 57.257 56.287 0.066 0.000 1.637 139 K CB -1.467 31.078 32.500 0.074 0.000 1.930 139 K HN 0.423 nan 8.250 nan 0.000 0.344 140 S N 3.415 119.119 115.700 0.006 0.000 3.812 140 S HA 0.136 4.606 4.470 -0.001 0.000 0.195 140 S C 0.977 175.590 174.600 0.021 0.000 1.460 140 S CA -0.464 57.733 58.200 -0.005 0.000 1.052 140 S CB 0.163 63.316 63.200 -0.078 0.000 1.385 140 S HN 0.485 nan 8.310 nan 0.000 0.490 141 E N 2.082 122.309 120.200 0.045 0.000 2.015 141 E HA 0.062 4.411 4.350 -0.001 0.000 0.191 141 E C 1.179 177.819 176.600 0.066 0.000 0.991 141 E CA 0.844 57.275 56.400 0.050 0.000 0.802 141 E CB -0.076 29.653 29.700 0.047 0.000 0.759 141 E HN 0.646 nan 8.360 nan 0.000 0.447 142 K N -2.529 117.927 120.400 0.093 0.000 8.075 142 K HA -0.038 4.281 4.320 -0.001 0.000 0.189 142 K C -0.797 175.901 176.600 0.164 0.000 1.601 142 K CA 1.073 57.431 56.287 0.119 0.000 0.930 142 K CB -1.136 31.423 32.500 0.098 0.000 0.359 142 K HN 0.076 nan 8.250 nan 0.000 0.419 143 T N 1.614 116.258 114.554 0.150 0.000 2.727 143 T HA 0.299 4.648 4.350 -0.001 0.000 0.298 143 T C -0.650 174.133 174.700 0.139 0.000 0.942 143 T CA -0.132 62.076 62.100 0.179 0.000 0.997 143 T CB 0.453 69.410 68.868 0.149 0.000 0.917 143 T HN 0.319 nan 8.240 nan 0.000 0.487 144 H N 2.912 122.025 119.070 0.072 0.000 2.897 144 H HA 0.321 4.876 4.556 -0.001 0.000 0.347 144 H C -0.105 175.251 175.328 0.047 0.000 1.068 144 H CA 0.384 56.463 56.048 0.053 0.000 1.426 144 H CB 0.300 30.093 29.762 0.051 0.000 1.410 144 H HN 0.501 nan 8.280 nan 0.000 0.597 145 I N 3.998 124.519 120.570 -0.081 0.000 2.465 145 I HA 0.217 4.387 4.170 -0.001 0.000 0.291 145 I C -0.655 175.541 176.117 0.131 0.000 1.014 145 I CA -0.479 60.819 61.300 -0.004 0.000 1.093 145 I CB 1.673 39.551 38.000 -0.203 0.000 1.267 145 I HN 0.652 nan 8.210 nan 0.000 0.431 146 H N 6.219 125.332 119.070 0.073 0.000 2.924 146 H HA 0.511 5.067 4.556 -0.000 0.000 0.333 146 H C -1.314 174.027 175.328 0.021 0.000 0.979 146 H CA -0.794 55.294 56.048 0.066 0.000 1.326 146 H CB 1.218 31.060 29.762 0.135 0.000 1.600 146 H HN 0.317 nan 8.280 nan 0.000 0.520 147 I N 5.764 126.494 120.570 0.267 0.000 2.441 147 I HA 0.250 4.420 4.170 -0.001 0.000 0.295 147 I C -0.605 175.535 176.117 0.039 0.000 0.994 147 I CA -0.557 60.891 61.300 0.247 0.000 1.144 147 I CB 0.764 38.964 38.000 0.333 0.000 1.314 147 I HN 0.490 nan 8.210 nan 0.000 0.445 148 F N 3.106 123.215 119.950 0.266 0.000 2.522 148 F HA 0.554 5.081 4.527 0.000 0.000 0.324 148 F C 0.748 176.611 175.800 0.105 0.000 1.077 148 F CA -0.510 57.583 58.000 0.156 0.000 0.944 148 F CB 2.053 41.081 39.000 0.047 0.000 1.175 148 F HN 0.487 nan 8.300 nan 0.000 0.468 149 S N 0.793 116.655 115.700 0.271 0.000 2.739 149 S HA 0.518 4.988 4.470 -0.001 0.000 0.306 149 S C 0.131 174.816 174.600 0.142 0.000 1.115 149 S CA -0.581 57.751 58.200 0.219 0.000 0.985 149 S CB 0.856 64.210 63.200 0.257 0.000 1.133 149 S HN 0.461 nan 8.310 nan 0.000 0.541 150 F N 0.832 120.943 119.950 0.269 0.000 2.661 150 F HA 0.077 4.603 4.527 -0.001 0.000 0.298 150 F C 2.708 178.606 175.800 0.164 0.000 1.137 150 F CA 0.985 59.103 58.000 0.196 0.000 1.454 150 F CB -0.335 38.772 39.000 0.178 0.000 1.103 150 F HN 0.827 nan 8.300 nan 0.000 0.577 151 T N -3.828 110.931 114.554 0.342 0.000 3.088 151 T HA 0.336 4.685 4.350 -0.001 0.000 0.259 151 T C 1.862 176.677 174.700 0.191 0.000 1.122 151 T CA 0.732 62.996 62.100 0.274 0.000 1.095 151 T CB 0.098 69.100 68.868 0.224 0.000 0.930 151 T HN 0.390 nan 8.240 nan 0.000 0.508 152 G N 0.747 109.651 108.800 0.174 0.000 2.179 152 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.220 152 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.220 152 G C -0.192 174.766 174.900 0.096 0.000 0.990 152 G CA -0.136 45.022 45.100 0.097 0.000 0.646 152 G HN 0.620 nan 8.290 nan 0.000 0.517 153 E N 0.833 121.103 120.200 0.117 0.000 2.345 153 E HA 0.556 4.906 4.350 -0.001 0.000 0.259 153 E C 0.391 177.051 176.600 0.101 0.000 1.117 153 E CA 0.123 56.574 56.400 0.085 0.000 0.913 153 E CB 0.650 30.405 29.700 0.092 0.000 1.057 153 E HN 0.687 nan 8.360 nan 0.000 0.432 154 E N 0.971 121.187 120.200 0.027 0.000 2.430 154 E HA 0.547 4.897 4.350 -0.001 0.000 0.279 154 E C -1.193 175.427 176.600 0.034 0.000 1.003 154 E CA -0.915 55.481 56.400 -0.005 0.000 0.801 154 E CB 1.555 31.194 29.700 -0.101 0.000 1.313 154 E HN 0.168 nan 8.360 nan 0.000 0.459 155 M N 1.209 120.865 119.600 0.093 0.000 2.322 155 M HA 0.606 5.086 4.480 -0.001 0.000 0.285 155 M C -1.856 174.436 176.300 -0.014 0.000 1.119 155 M CA -0.239 55.109 55.300 0.081 0.000 0.953 155 M CB 2.081 34.688 32.600 0.012 0.000 1.701 155 M HN 0.872 nan 8.290 nan 0.000 0.479 156 A N 2.218 124.880 122.820 -0.264 0.000 2.435 156 A HA 0.806 5.125 4.320 -0.001 0.000 0.304 156 A C -0.284 176.996 177.584 -0.508 0.000 1.064 156 A CA -0.551 51.185 52.037 -0.502 0.000 0.727 156 A CB 0.964 19.354 19.000 -1.016 0.000 1.284 156 A HN 0.699 nan 8.150 nan 0.000 0.415 157 T N 2.199 116.528 114.554 -0.375 0.000 2.849 157 T HA 0.122 4.471 4.350 -0.001 0.000 0.289 157 T C 0.465 174.942 174.700 -0.372 0.000 1.010 157 T CA 1.276 63.136 62.100 -0.400 0.000 1.161 157 T CB -0.319 68.130 68.868 -0.699 0.000 0.989 157 T HN 0.727 nan 8.240 nan 0.000 0.523 158 K N 1.698 121.956 120.400 -0.237 0.000 3.020 158 K HA -0.224 4.096 4.320 -0.001 0.000 0.266 158 K C 0.797 177.275 176.600 -0.203 0.000 1.067 158 K CA 0.507 56.699 56.287 -0.157 0.000 0.780 158 K CB -1.958 30.505 32.500 -0.061 0.000 1.220 158 K HN 1.075 nan 8.250 nan 0.000 0.483 159 A N 0.094 122.704 122.820 -0.350 0.000 2.748 159 A HA -0.247 4.072 4.320 -0.001 0.000 0.297 159 A C 0.036 177.322 177.584 -0.496 0.000 1.508 159 A CA 1.383 53.151 52.037 -0.450 0.000 0.799 159 A CB -1.028 17.905 19.000 -0.111 0.000 1.011 159 A HN 0.521 nan 8.150 nan 0.000 0.500 160 D N -1.309 118.807 120.400 -0.474 0.000 2.427 160 D HA 0.528 5.168 4.640 -0.001 0.000 0.226 160 D C 0.474 176.581 176.300 -0.321 0.000 1.076 160 D CA -0.413 53.451 54.000 -0.226 0.000 0.849 160 D CB 0.116 40.931 40.800 0.026 0.000 1.052 160 D HN 0.356 nan 8.370 nan 0.000 0.515 161 Y N 2.468 122.790 120.300 0.036 0.000 2.546 161 Y HA -0.024 4.526 4.550 -0.001 0.000 0.287 161 Y C 2.020 178.039 175.900 0.197 0.000 1.158 161 Y CA 0.437 58.556 58.100 0.032 0.000 1.307 161 Y CB 0.359 38.833 38.460 0.022 0.000 1.036 161 Y HN 0.452 nan 8.280 nan 0.000 0.532 162 T N -0.380 114.287 114.554 0.188 0.000 12.940 162 T HA -0.314 4.036 4.350 -0.001 0.000 0.419 162 T C 0.331 175.141 174.700 0.184 0.000 1.444 162 T CA 1.672 63.885 62.100 0.187 0.000 2.373 162 T CB -1.368 67.705 68.868 0.341 0.000 2.821 162 T HN 0.134 nan 8.240 nan 0.000 0.696 163 L N 2.863 124.182 121.223 0.161 0.000 2.421 163 L HA 0.507 4.846 4.340 -0.001 0.000 0.263 163 L C 0.683 177.602 176.870 0.083 0.000 1.122 163 L CA -0.945 53.922 54.840 0.046 0.000 0.804 163 L CB 0.480 42.431 42.059 -0.180 0.000 1.150 163 L HN 0.521 nan 8.230 nan 0.000 0.457 164 D N -0.334 120.093 120.400 0.044 0.000 2.377 164 D HA 0.009 4.648 4.640 -0.001 0.000 0.245 164 D C 0.622 176.941 176.300 0.032 0.000 1.196 164 D CA -0.421 53.604 54.000 0.043 0.000 0.962 164 D CB 0.673 41.489 40.800 0.027 0.000 1.127 164 D HN 0.367 nan 8.370 nan 0.000 0.471 165 E N -0.040 120.175 120.200 0.024 0.000 2.153 165 E HA -0.220 4.130 4.350 -0.001 0.000 0.194 165 E C 1.628 178.228 176.600 0.000 0.000 0.988 165 E CA 1.184 57.591 56.400 0.011 0.000 0.811 165 E CB -0.159 29.540 29.700 -0.003 0.000 0.746 165 E HN 0.844 nan 8.360 nan 0.000 0.466 166 E N 0.978 121.175 120.200 -0.004 0.000 2.051 166 E HA -0.137 4.213 4.350 -0.001 0.000 0.192 166 E C 2.005 178.591 176.600 -0.023 0.000 0.991 166 E CA 1.622 58.014 56.400 -0.013 0.000 0.799 166 E CB 0.001 29.695 29.700 -0.010 0.000 0.748 166 E HN -0.036 nan 8.360 nan 0.000 0.449 167 S N 0.465 116.147 115.700 -0.030 0.000 2.368 167 S HA -0.105 4.365 4.470 -0.001 0.000 0.225 167 S C 1.944 176.499 174.600 -0.075 0.000 1.030 167 S CA 1.244 59.404 58.200 -0.066 0.000 0.999 167 S CB -0.267 62.874 63.200 -0.099 0.000 0.844 167 S HN 0.291 nan 8.310 nan 0.000 0.459 168 R N 1.151 121.639 120.500 -0.020 0.000 2.092 168 R HA 0.022 4.362 4.340 -0.001 0.000 0.231 168 R C 2.625 178.945 176.300 0.034 0.000 1.119 168 R CA 1.136 57.273 56.100 0.062 0.000 0.970 168 R CB -0.523 29.877 30.300 0.167 0.000 0.864 168 R HN 0.412 nan 8.270 nan 0.000 0.440 169 A N 1.400 124.222 122.820 0.004 0.000 1.908 169 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 169 A C 2.093 179.658 177.584 -0.032 0.000 1.181 169 A CA 1.294 53.323 52.037 -0.014 0.000 0.627 169 A CB -0.421 18.565 19.000 -0.023 0.000 0.818 169 A HN 0.224 nan 8.150 nan 0.000 0.445 170 R N -0.689 119.784 120.500 -0.045 0.000 2.083 170 R HA -0.123 4.217 4.340 -0.001 0.000 0.237 170 R C 2.061 178.310 176.300 -0.086 0.000 1.137 170 R CA 1.745 57.811 56.100 -0.057 0.000 0.951 170 R CB -0.559 29.706 30.300 -0.059 0.000 0.851 170 R HN 0.612 nan 8.270 nan 0.000 0.434 171 I N 0.933 121.416 120.570 -0.145 0.000 2.142 171 I HA -0.301 3.869 4.170 -0.001 0.000 0.240 171 I C 2.164 178.165 176.117 -0.194 0.000 1.078 171 I CA 1.542 62.684 61.300 -0.264 0.000 1.343 171 I CB -0.232 37.431 38.000 -0.563 0.000 1.046 171 I HN 0.120 nan 8.210 nan 0.000 0.405 172 K N 0.045 120.394 120.400 -0.086 0.000 2.147 172 K HA -0.122 4.198 4.320 -0.001 0.000 0.205 172 K C 2.039 178.663 176.600 0.039 0.000 1.049 172 K CA 1.700 57.996 56.287 0.016 0.000 0.936 172 K CB -0.265 32.279 32.500 0.074 0.000 0.722 172 K HN 0.311 nan 8.250 nan 0.000 0.446 173 T N 0.618 115.180 114.554 0.014 0.000 2.857 173 T HA -0.091 4.259 4.350 -0.001 0.000 0.266 173 T C 1.772 176.522 174.700 0.083 0.000 1.048 173 T CA 1.109 63.244 62.100 0.058 0.000 1.139 173 T CB -0.069 68.806 68.868 0.012 0.000 0.874 173 T HN 0.125 nan 8.240 nan 0.000 0.455 174 R N 1.261 121.768 120.500 0.012 0.000 2.075 174 R HA 0.114 4.454 4.340 -0.001 0.000 0.232 174 R C 2.121 178.436 176.300 0.025 0.000 1.126 174 R CA 1.361 57.458 56.100 -0.005 0.000 0.963 174 R CB -0.961 29.311 30.300 -0.046 0.000 0.858 174 R HN 0.370 nan 8.270 nan 0.000 0.435 175 L N -0.615 120.618 121.223 0.017 0.000 2.056 175 L HA -0.076 4.263 4.340 -0.001 0.000 0.207 175 L C 2.174 179.159 176.870 0.191 0.000 1.078 175 L CA 1.119 55.979 54.840 0.033 0.000 0.749 175 L CB -0.553 41.402 42.059 -0.173 0.000 0.901 175 L HN 0.150 nan 8.230 nan 0.000 0.433 176 F N 1.069 121.028 119.950 0.015 0.000 2.065 176 F HA -0.297 4.230 4.527 -0.001 0.000 0.298 176 F C 2.528 178.308 175.800 -0.034 0.000 1.112 176 F CA 2.249 60.243 58.000 -0.011 0.000 1.212 176 F CB -0.551 38.433 39.000 -0.028 0.000 0.975 176 F HN -0.025 nan 8.300 nan 0.000 0.476 177 T N 1.473 116.019 114.554 -0.014 0.000 2.684 177 T HA -0.223 4.126 4.350 -0.001 0.000 0.267 177 T C 2.132 176.755 174.700 -0.128 0.000 1.036 177 T CA 2.046 64.084 62.100 -0.103 0.000 1.148 177 T CB -0.610 68.238 68.868 -0.034 0.000 0.863 177 T HN 0.270 nan 8.240 nan 0.000 0.436 178 I N 0.919 121.464 120.570 -0.041 0.000 2.113 178 I HA -0.270 3.900 4.170 -0.001 0.000 0.242 178 I C 2.930 179.019 176.117 -0.047 0.000 1.064 178 I CA 1.489 62.810 61.300 0.034 0.000 1.320 178 I CB -0.442 37.680 38.000 0.203 0.000 1.028 178 I HN 0.126 nan 8.210 nan 0.000 0.406 179 R N 1.223 121.627 120.500 -0.161 0.000 2.091 179 R HA -0.248 4.092 4.340 -0.001 0.000 0.238 179 R C 2.191 178.105 176.300 -0.645 0.000 1.136 179 R CA 2.239 57.977 56.100 -0.603 0.000 0.959 179 R CB -0.545 29.250 30.300 -0.840 0.000 0.856 179 R HN 0.579 nan 8.270 nan 0.000 0.437 180 Q N 0.429 119.883 119.800 -0.578 0.000 2.083 180 Q HA -0.145 4.195 4.340 -0.001 0.000 0.198 180 Q C 1.555 177.395 176.000 -0.266 0.000 0.969 180 Q CA 1.515 57.035 55.803 -0.473 0.000 0.838 180 Q CB -0.074 28.337 28.738 -0.546 0.000 0.900 180 Q HN 0.474 nan 8.270 nan 0.000 0.436 181 E N 0.396 120.496 120.200 -0.166 0.000 2.118 181 E HA -0.184 4.166 4.350 -0.001 0.000 0.195 181 E C 2.111 178.634 176.600 -0.128 0.000 0.992 181 E CA 1.497 57.892 56.400 -0.010 0.000 0.804 181 E CB -0.128 29.676 29.700 0.173 0.000 0.741 181 E HN 0.467 nan 8.360 nan 0.000 0.458 182 M N 0.157 119.519 119.600 -0.397 0.000 2.213 182 M HA -0.150 4.330 4.480 -0.001 0.000 0.263 182 M C 2.352 178.483 176.300 -0.281 0.000 1.062 182 M CA 1.251 56.165 55.300 -0.644 0.000 1.105 182 M CB -0.100 32.200 32.600 -0.500 0.000 1.385 182 M HN 0.138 nan 8.290 nan 0.000 0.417 183 A N -0.129 122.573 122.820 -0.197 0.000 1.930 183 A HA -0.100 4.220 4.320 -0.001 0.000 0.215 183 A C 2.238 179.765 177.584 -0.095 0.000 1.176 183 A CA 1.598 53.566 52.037 -0.115 0.000 0.632 183 A CB -0.749 18.156 19.000 -0.159 0.000 0.819 183 A HN 0.535 nan 8.150 nan 0.000 0.445 184 S N -0.524 115.116 115.700 -0.101 0.000 2.419 184 S HA -0.154 4.316 4.470 -0.001 0.000 0.233 184 S C 1.925 176.498 174.600 -0.045 0.000 1.016 184 S CA 1.536 59.699 58.200 -0.061 0.000 0.974 184 S CB -0.267 62.904 63.200 -0.047 0.000 0.786 184 S HN 0.471 nan 8.310 nan 0.000 0.492 185 R N 0.528 120.988 120.500 -0.067 0.000 2.223 185 R HA 0.318 4.658 4.340 -0.001 0.000 0.198 185 R C 1.560 177.817 176.300 -0.072 0.000 0.984 185 R CA 0.860 56.926 56.100 -0.056 0.000 1.018 185 R CB -0.186 30.069 30.300 -0.074 0.000 0.945 185 R HN 0.623 nan 8.270 nan 0.000 0.479 186 G N -0.566 108.183 108.800 -0.085 0.000 2.141 186 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.231 186 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.231 186 G C 0.276 175.135 174.900 -0.068 0.000 0.984 186 G CA 0.162 45.228 45.100 -0.057 0.000 0.660 186 G HN 0.154 nan 8.290 nan 0.000 0.525 187 L N -0.219 120.926 121.223 -0.130 0.000 2.529 187 L HA 0.307 4.647 4.340 -0.001 0.000 0.223 187 L C 2.268 179.092 176.870 -0.076 0.000 1.113 187 L CA 0.647 55.397 54.840 -0.150 0.000 0.861 187 L CB -1.255 40.605 42.059 -0.331 0.000 1.012 187 L HN 0.624 nan 8.230 nan 0.000 0.461 188 W N 1.370 122.544 121.300 -0.210 0.000 2.355 188 W HA -0.253 4.407 4.660 -0.001 0.000 0.309 188 W C 1.600 178.082 176.519 -0.062 0.000 1.206 188 W CA 1.439 58.691 57.345 -0.155 0.000 1.284 188 W CB 0.098 29.456 29.460 -0.169 0.000 1.145 188 W HN 0.206 nan 8.180 nan 0.000 0.502 189 D N 0.331 120.584 120.400 -0.246 0.000 2.149 189 D HA -0.213 4.427 4.640 -0.001 0.000 0.194 189 D C 2.427 178.518 176.300 -0.349 0.000 1.001 189 D CA 2.721 56.518 54.000 -0.339 0.000 0.849 189 D CB -0.508 40.216 40.800 -0.126 0.000 0.939 189 D HN 0.233 nan 8.370 nan 0.000 0.449 190 S N -0.958 114.605 115.700 -0.229 0.000 2.470 190 S HA -0.019 4.451 4.470 -0.001 0.000 0.222 190 S C 1.866 176.362 174.600 -0.174 0.000 1.024 190 S CA -0.295 57.800 58.200 -0.175 0.000 0.931 190 S CB -0.509 62.636 63.200 -0.092 0.000 0.791 190 S HN 0.202 nan 8.310 nan 0.000 0.513 191 F N 3.368 123.113 119.950 -0.342 0.000 2.065 191 F HA -0.050 4.477 4.527 0.000 0.000 0.298 191 F C 2.530 178.052 175.800 -0.463 0.000 1.112 191 F CA 1.692 59.484 58.000 -0.345 0.000 1.212 191 F CB -0.575 38.224 39.000 -0.336 0.000 0.975 191 F HN 0.108 nan 8.300 nan 0.000 0.476 192 R N -0.089 119.913 120.500 -0.831 0.000 2.122 192 R HA -0.301 4.038 4.340 -0.001 0.000 0.236 192 R C 2.367 178.361 176.300 -0.509 0.000 1.129 192 R CA 2.321 57.904 56.100 -0.862 0.000 0.925 192 R CB -0.741 28.933 30.300 -1.043 0.000 0.850 192 R HN 0.314 nan 8.270 nan 0.000 0.431 193 Q N 0.083 119.654 119.800 -0.382 0.000 2.291 193 Q HA -0.096 4.243 4.340 -0.001 0.000 0.206 193 Q C 1.748 177.622 176.000 -0.211 0.000 0.976 193 Q CA 1.902 57.559 55.803 -0.244 0.000 0.875 193 Q CB 0.018 28.646 28.738 -0.183 0.000 0.927 193 Q HN 0.502 nan 8.270 nan 0.000 0.450 194 S N -1.130 114.425 115.700 -0.242 0.000 2.607 194 S HA -0.023 4.446 4.470 -0.001 0.000 0.224 194 S C 0.563 175.040 174.600 -0.205 0.000 0.969 194 S CA -0.126 57.962 58.200 -0.186 0.000 0.927 194 S CB -0.121 62.995 63.200 -0.139 0.000 0.772 194 S HN 0.411 nan 8.310 nan 0.000 0.533 195 E N 1.508 121.545 120.200 -0.271 0.000 2.324 195 E HA 0.215 4.565 4.350 -0.001 0.000 0.271 195 E C 0.186 176.699 176.600 -0.145 0.000 1.028 195 E CA -0.259 55.997 56.400 -0.240 0.000 0.890 195 E CB 0.510 30.032 29.700 -0.297 0.000 1.004 195 E HN 0.432 nan 8.360 nan 0.000 0.431 196 R N 2.197 122.635 120.500 -0.104 0.000 3.024 196 R HA 0.478 4.818 4.340 -0.001 0.000 0.224 196 R C 0.503 176.789 176.300 -0.023 0.000 1.490 196 R CA -0.593 55.473 56.100 -0.057 0.000 1.057 196 R CB 0.428 30.701 30.300 -0.045 0.000 1.723 196 R HN 0.617 nan 8.270 nan 0.000 0.520 197 G N 0.000 108.795 108.800 -0.008 0.000 5.446 197 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 197 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 197 G CA 0.000 45.106 45.100 0.009 0.000 0.502 197 G HN 0.000 nan 8.290 nan 0.000 0.925