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 2a8d_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMKE ENSTYFKELA DHQTPHYLWI GCSDSRVPAE DATA SEQUENCE KLTNLEPGEL FVHRNVANQV IHTDFNCLSV VQYAVDVLKI EHIIICGHTN DATA SEQUENCE CGGIHAAMAD KDLGLINNWL LHIRDIWFKH GHLLGKLSPE KRADMLTKIN DATA SEQUENCE VAEQVYNLGR TSIVKSAWER GQKLSLHGWV YDVNDGFLVD QGVMATSRET DATA SEQUENCE LEISYRNAIA RLSIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.034 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 D N 2.783 123.200 120.400 0.028 0.000 2.192 2 D HA -0.239 4.401 4.640 -0.000 0.000 0.189 2 D C 1.120 177.444 176.300 0.040 0.000 1.007 2 D CA 1.790 55.809 54.000 0.031 0.000 0.859 2 D CB 0.170 40.984 40.800 0.023 0.000 0.936 2 D HN 0.524 nan 8.370 nan 0.000 0.447 3 K N 0.367 120.786 120.400 0.032 0.000 2.077 3 K HA -0.177 4.143 4.320 -0.000 0.000 0.213 3 K C 2.185 178.812 176.600 0.045 0.000 1.051 3 K CA 0.713 57.018 56.287 0.030 0.000 0.929 3 K CB -0.448 32.063 32.500 0.019 0.000 0.715 3 K HN 0.279 nan 8.250 nan 0.000 0.451 4 I N 1.402 122.010 120.570 0.063 0.000 2.252 4 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 4 I C 2.065 178.290 176.117 0.180 0.000 1.102 4 I CA 1.329 62.693 61.300 0.106 0.000 1.385 4 I CB -0.866 37.212 38.000 0.130 0.000 1.064 4 I HN 0.176 nan 8.210 nan 0.000 0.414 5 K N 0.448 120.935 120.400 0.144 0.000 2.032 5 K HA -0.258 4.062 4.320 -0.000 0.000 0.209 5 K C 2.118 178.807 176.600 0.149 0.000 1.048 5 K CA 1.469 57.844 56.287 0.146 0.000 0.927 5 K CB -0.292 32.252 32.500 0.074 0.000 0.712 5 K HN 0.132 nan 8.250 nan 0.000 0.441 6 Q N 1.424 121.284 119.800 0.100 0.000 2.124 6 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 6 Q C 1.888 177.941 176.000 0.089 0.000 0.977 6 Q CA 1.318 57.170 55.803 0.082 0.000 0.850 6 Q CB -0.271 28.498 28.738 0.051 0.000 0.901 6 Q HN 0.392 nan 8.270 nan 0.000 0.429 7 L N -0.942 120.324 121.223 0.072 0.000 2.017 7 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 7 L C 1.841 178.730 176.870 0.032 0.000 1.073 7 L CA 1.270 56.118 54.840 0.013 0.000 0.745 7 L CB -0.261 41.768 42.059 -0.050 0.000 0.894 7 L HN 0.263 nan 8.230 nan 0.000 0.432 8 F N 0.013 119.997 119.950 0.056 0.000 2.186 8 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 8 F C 2.519 178.386 175.800 0.112 0.000 1.090 8 F CA 1.152 59.198 58.000 0.077 0.000 1.307 8 F CB -0.665 38.364 39.000 0.048 0.000 1.019 8 F HN 0.155 nan 8.300 nan 0.000 0.489 9 A N 0.109 123.101 122.820 0.287 0.000 1.902 9 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 9 A C 2.019 179.745 177.584 0.236 0.000 1.181 9 A CA 2.142 54.317 52.037 0.230 0.000 0.623 9 A CB -0.906 18.185 19.000 0.152 0.000 0.818 9 A HN 0.390 nan 8.150 nan 0.000 0.443 10 N N 0.265 119.069 118.700 0.174 0.000 2.084 10 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 10 N C 1.756 177.394 175.510 0.213 0.000 1.030 10 N CA 1.421 54.561 53.050 0.149 0.000 0.849 10 N CB -0.496 38.035 38.487 0.074 0.000 1.012 10 N HN 0.680 nan 8.380 nan 0.000 0.423 11 N N -0.310 118.518 118.700 0.214 0.000 2.018 11 N HA -0.263 4.477 4.740 -0.000 0.000 0.196 11 N C 1.758 177.486 175.510 0.364 0.000 1.043 11 N CA 1.304 54.534 53.050 0.299 0.000 0.856 11 N CB -0.310 38.301 38.487 0.206 0.000 1.042 11 N HN 0.253 nan 8.380 nan 0.000 0.423 12 Y N 1.760 122.191 120.300 0.218 0.000 2.114 12 Y HA -0.231 4.319 4.550 -0.000 0.000 0.282 12 Y C 3.060 179.031 175.900 0.118 0.000 1.165 12 Y CA 2.166 60.359 58.100 0.155 0.000 1.148 12 Y CB -1.017 37.523 38.460 0.134 0.000 0.972 12 Y HN 0.098 nan 8.280 nan 0.000 0.504 13 S N -0.521 115.251 115.700 0.120 0.000 2.359 13 S HA -0.305 4.165 4.470 -0.000 0.000 0.223 13 S C 1.894 176.491 174.600 -0.005 0.000 1.039 13 S CA 1.912 60.123 58.200 0.019 0.000 1.042 13 S CB -1.074 62.198 63.200 0.119 0.000 0.915 13 S HN 0.730 nan 8.310 nan 0.000 0.439 14 W N 2.130 123.404 121.300 -0.042 0.000 2.354 14 W HA -0.025 4.635 4.660 -0.000 0.000 0.315 14 W C 2.467 178.971 176.519 -0.026 0.000 1.206 14 W CA 1.868 59.190 57.345 -0.039 0.000 1.290 14 W CB -1.084 28.360 29.460 -0.027 0.000 1.152 14 W HN 0.351 nan 8.180 nan 0.000 0.489 15 A N 0.098 122.692 122.820 -0.377 0.000 1.877 15 A HA -0.277 4.043 4.320 -0.000 0.000 0.216 15 A C 1.935 179.242 177.584 -0.462 0.000 1.186 15 A CA 2.235 53.912 52.037 -0.600 0.000 0.620 15 A CB -1.230 17.654 19.000 -0.194 0.000 0.822 15 A HN 0.478 nan 8.150 nan 0.000 0.443 16 Q N 0.044 119.568 119.800 -0.461 0.000 2.002 16 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 16 Q C 2.234 178.050 176.000 -0.306 0.000 0.988 16 Q CA 2.399 57.926 55.803 -0.461 0.000 0.843 16 Q CB -0.415 27.889 28.738 -0.723 0.000 0.908 16 Q HN 0.633 nan 8.270 nan 0.000 0.420 17 R N -0.860 119.474 120.500 -0.277 0.000 2.113 17 R HA -0.207 4.133 4.340 -0.000 0.000 0.244 17 R C 2.013 178.193 176.300 -0.199 0.000 1.142 17 R CA 2.160 58.147 56.100 -0.190 0.000 0.953 17 R CB -0.297 29.921 30.300 -0.137 0.000 0.860 17 R HN 0.344 nan 8.270 nan 0.000 0.438 18 M N 0.886 120.294 119.600 -0.319 0.000 2.106 18 M HA -0.192 4.288 4.480 -0.000 0.000 0.259 18 M C 2.170 178.410 176.300 -0.100 0.000 1.068 18 M CA 1.782 56.941 55.300 -0.236 0.000 1.100 18 M CB -0.908 31.474 32.600 -0.363 0.000 1.351 18 M HN 0.187 nan 8.290 nan 0.000 0.404 19 K N 0.953 121.274 120.400 -0.132 0.000 1.965 19 K HA -0.180 4.140 4.320 -0.000 0.000 0.214 19 K C 1.949 178.510 176.600 -0.064 0.000 1.042 19 K CA 1.839 58.074 56.287 -0.087 0.000 0.950 19 K CB -0.260 32.168 32.500 -0.121 0.000 0.733 19 K HN 0.452 nan 8.250 nan 0.000 0.441 20 E N 0.491 120.644 120.200 -0.078 0.000 2.097 20 E HA -0.284 4.066 4.350 -0.000 0.000 0.196 20 E C 1.694 178.270 176.600 -0.041 0.000 1.000 20 E CA 1.629 57.996 56.400 -0.053 0.000 0.804 20 E CB -0.366 29.300 29.700 -0.056 0.000 0.740 20 E HN 0.513 nan 8.360 nan 0.000 0.454 21 E N 1.747 121.917 120.200 -0.051 0.000 2.526 21 E HA -0.143 4.207 4.350 -0.000 0.000 0.198 21 E C -0.462 176.126 176.600 -0.021 0.000 1.091 21 E CA 0.014 56.393 56.400 -0.036 0.000 0.880 21 E CB -0.607 29.065 29.700 -0.045 0.000 0.873 21 E HN 0.326 nan 8.360 nan 0.000 0.527 22 N N 0.767 119.457 118.700 -0.017 0.000 2.580 22 N HA -0.214 4.526 4.740 -0.000 0.000 0.301 22 N C -1.538 173.985 175.510 0.020 0.000 1.276 22 N CA 0.368 53.420 53.050 0.004 0.000 0.711 22 N CB -0.265 38.224 38.487 0.005 0.000 0.978 22 N HN 0.079 nan 8.380 nan 0.000 0.538 23 S N 1.480 117.207 115.700 0.045 0.000 2.532 23 S HA 0.493 4.963 4.470 -0.000 0.000 0.301 23 S C 1.074 175.742 174.600 0.114 0.000 1.083 23 S CA 0.022 58.262 58.200 0.066 0.000 1.025 23 S CB 1.555 64.785 63.200 0.050 0.000 1.056 23 S HN 0.508 nan 8.310 nan 0.000 0.494 24 T N 1.727 116.342 114.554 0.101 0.000 3.145 24 T HA 0.101 4.451 4.350 -0.000 0.000 0.255 24 T C 1.241 176.001 174.700 0.101 0.000 1.039 24 T CA -0.128 62.034 62.100 0.103 0.000 0.928 24 T CB -0.470 68.442 68.868 0.073 0.000 1.029 24 T HN 0.660 nan 8.240 nan 0.000 0.554 25 Y N 2.304 122.565 120.300 -0.066 0.000 2.081 25 Y HA -0.149 4.400 4.550 -0.000 0.000 0.280 25 Y C 1.392 177.162 175.900 -0.217 0.000 1.163 25 Y CA 1.028 59.003 58.100 -0.207 0.000 1.135 25 Y CB -0.751 37.466 38.460 -0.405 0.000 0.970 25 Y HN 0.314 nan 8.280 nan 0.000 0.498 26 F N 0.299 120.167 119.950 -0.138 0.000 2.234 26 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 26 F C 2.556 178.284 175.800 -0.120 0.000 1.087 26 F CA 1.653 59.524 58.000 -0.215 0.000 1.340 26 F CB -0.545 38.416 39.000 -0.065 0.000 1.031 26 F HN -0.042 nan 8.300 nan 0.000 0.500 27 K N 0.786 121.255 120.400 0.116 0.000 2.057 27 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 27 K C 1.849 178.480 176.600 0.052 0.000 1.050 27 K CA 1.643 57.978 56.287 0.080 0.000 0.935 27 K CB -0.083 32.465 32.500 0.080 0.000 0.715 27 K HN 0.282 nan 8.250 nan 0.000 0.439 28 E N 0.818 121.037 120.200 0.031 0.000 2.072 28 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 28 E C 2.109 178.770 176.600 0.102 0.000 0.985 28 E CA 0.877 57.324 56.400 0.078 0.000 0.801 28 E CB -0.102 29.632 29.700 0.056 0.000 0.750 28 E HN 0.287 nan 8.360 nan 0.000 0.452 29 L N 0.857 122.027 121.223 -0.089 0.000 1.989 29 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 29 L C 2.467 179.365 176.870 0.045 0.000 1.071 29 L CA 1.448 56.223 54.840 -0.109 0.000 0.749 29 L CB -0.365 41.487 42.059 -0.345 0.000 0.890 29 L HN 0.149 nan 8.230 nan 0.000 0.431 30 A N -0.771 122.074 122.820 0.040 0.000 2.024 30 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 30 A C 1.875 179.493 177.584 0.057 0.000 1.164 30 A CA 1.995 54.066 52.037 0.057 0.000 0.643 30 A CB -0.579 18.453 19.000 0.054 0.000 0.806 30 A HN 0.520 nan 8.150 nan 0.000 0.451 31 D N -0.774 119.672 120.400 0.078 0.000 2.178 31 D HA -0.070 4.570 4.640 -0.000 0.000 0.202 31 D C -0.040 176.207 176.300 -0.089 0.000 0.974 31 D CA 0.952 54.952 54.000 -0.000 0.000 0.841 31 D CB -0.210 40.583 40.800 -0.011 0.000 0.953 31 D HN 0.618 nan 8.370 nan 0.000 0.478 32 H N 1.362 120.446 119.070 0.024 0.000 2.652 32 H HA 0.080 4.636 4.556 -0.000 0.000 0.233 32 H C 1.640 176.979 175.328 0.019 0.000 1.762 32 H CA -0.335 55.737 56.048 0.041 0.000 1.285 32 H CB 0.461 30.261 29.762 0.063 0.000 1.668 32 H HN 0.034 nan 8.280 nan 0.000 0.550 33 Q N 0.572 120.406 119.800 0.057 0.000 2.079 33 Q HA -0.034 4.306 4.340 -0.000 0.000 0.200 33 Q C -0.064 175.938 176.000 0.004 0.000 0.974 33 Q CA 1.033 56.856 55.803 0.033 0.000 0.840 33 Q CB -0.159 28.583 28.738 0.006 0.000 0.898 33 Q HN 0.306 nan 8.270 nan 0.000 0.430 34 T N 4.258 118.775 114.554 -0.061 0.000 2.767 34 T HA 0.518 4.868 4.350 -0.000 0.000 0.284 34 T C -2.552 171.986 174.700 -0.269 0.000 0.973 34 T CA -1.483 60.518 62.100 -0.165 0.000 0.996 34 T CB 1.749 70.481 68.868 -0.226 0.000 0.927 34 T HN 0.162 nan 8.240 nan 0.000 0.456 35 P HA 0.251 nan 4.420 nan 0.000 0.272 35 P C 0.363 177.447 177.300 -0.360 0.000 1.230 35 P CA -0.402 62.633 63.100 -0.107 0.000 0.788 35 P CB 0.572 32.333 31.700 0.103 0.000 0.949 36 H N -0.665 118.406 119.070 0.002 0.000 2.893 36 H HA 0.229 4.785 4.556 -0.000 0.000 0.270 36 H C -0.341 174.712 175.328 -0.459 0.000 1.095 36 H CA 0.399 56.268 56.048 -0.297 0.000 1.186 36 H CB 0.323 29.805 29.762 -0.466 0.000 1.562 36 H HN 0.440 nan 8.280 nan 0.000 0.536 37 Y N 0.281 120.747 120.300 0.277 0.000 2.534 37 Y HA 0.323 4.873 4.550 -0.000 0.000 0.345 37 Y C -0.710 175.372 175.900 0.302 0.000 1.031 37 Y CA -1.280 57.002 58.100 0.303 0.000 1.022 37 Y CB 2.059 40.722 38.460 0.339 0.000 1.292 37 Y HN -0.170 nan 8.280 nan 0.000 0.459 38 L N 3.586 125.072 121.223 0.437 0.000 2.287 38 L HA 0.473 4.813 4.340 -0.000 0.000 0.287 38 L C -1.438 175.657 176.870 0.376 0.000 1.022 38 L CA -0.862 54.222 54.840 0.407 0.000 0.814 38 L CB 0.751 42.997 42.059 0.311 0.000 1.217 38 L HN 0.776 nan 8.230 nan 0.000 0.420 39 W N 8.289 129.696 121.300 0.178 0.000 2.329 39 W HA 0.478 5.138 4.660 -0.000 0.000 0.312 39 W C -1.494 175.082 176.519 0.095 0.000 1.054 39 W CA -0.907 56.500 57.345 0.104 0.000 1.245 39 W CB 1.413 30.922 29.460 0.082 0.000 1.255 39 W HN 0.438 nan 8.180 nan 0.000 0.436 40 I N 7.102 127.628 120.570 -0.074 0.000 2.359 40 I HA 0.401 4.571 4.170 -0.000 0.000 0.284 40 I C 0.660 176.715 176.117 -0.103 0.000 1.018 40 I CA -0.249 61.066 61.300 0.025 0.000 1.173 40 I CB 0.854 38.882 38.000 0.047 0.000 1.326 40 I HN 0.426 nan 8.210 nan 0.000 0.462 41 G N 4.272 113.125 108.800 0.088 0.000 3.140 41 G HA2 0.439 4.399 3.960 -0.000 0.000 0.271 41 G HA3 0.439 4.399 3.960 -0.000 0.000 0.271 41 G C -1.374 173.601 174.900 0.125 0.000 1.370 41 G CA -0.455 44.732 45.100 0.145 0.000 1.014 41 G HN 0.559 nan 8.290 nan 0.000 0.541 42 C N -0.379 119.024 119.300 0.171 0.000 2.466 42 C HA 0.547 5.007 4.460 -0.000 0.000 0.379 42 C C 2.192 177.226 174.990 0.074 0.000 1.251 42 C CA -0.068 59.035 59.018 0.143 0.000 2.263 42 C CB 0.858 28.759 27.740 0.269 0.000 2.511 42 C HN 0.664 nan 8.230 nan 0.000 0.573 43 S N 2.127 117.848 115.700 0.034 0.000 2.442 43 S HA -0.123 4.346 4.470 -0.000 0.000 0.236 43 S C 1.379 175.979 174.600 -0.000 0.000 1.007 43 S CA 1.240 59.433 58.200 -0.012 0.000 0.965 43 S CB -0.278 62.896 63.200 -0.043 0.000 0.773 43 S HN 0.823 nan 8.310 nan 0.000 0.504 44 D N 1.269 121.689 120.400 0.034 0.000 2.182 44 D HA -0.077 4.563 4.640 -0.000 0.000 0.201 44 D C 0.970 177.227 176.300 -0.071 0.000 0.986 44 D CA 0.837 54.838 54.000 0.002 0.000 0.847 44 D CB -0.400 40.431 40.800 0.053 0.000 0.942 44 D HN 0.301 nan 8.370 nan 0.000 0.467 45 S N 0.091 115.744 115.700 -0.079 0.000 3.378 45 S HA -0.253 4.217 4.470 -0.000 0.000 0.365 45 S C 1.272 175.829 174.600 -0.073 0.000 0.951 45 S CA 0.092 58.260 58.200 -0.055 0.000 1.274 45 S CB -0.478 62.699 63.200 -0.039 0.000 0.915 45 S HN 0.173 nan 8.310 nan 0.000 0.513 46 R N 0.425 120.848 120.500 -0.127 0.000 2.075 46 R HA 0.018 4.358 4.340 -0.000 0.000 0.230 46 R C 0.974 177.276 176.300 0.003 0.000 1.140 46 R CA 1.666 57.736 56.100 -0.050 0.000 0.928 46 R CB -0.743 29.525 30.300 -0.054 0.000 0.834 46 R HN 0.454 nan 8.270 nan 0.000 0.429 47 V N 3.794 123.742 119.914 0.056 0.000 2.334 47 V HA 0.239 4.359 4.120 -0.000 0.000 0.281 47 V C -2.220 173.786 176.094 -0.146 0.000 1.016 47 V CA -2.072 60.163 62.300 -0.109 0.000 0.832 47 V CB 1.475 33.110 31.823 -0.314 0.000 0.999 47 V HN 0.103 nan 8.190 nan 0.000 0.439 48 P HA 0.019 nan 4.420 nan 0.000 0.264 48 P C 0.814 177.919 177.300 -0.325 0.000 1.179 48 P CA 0.276 63.254 63.100 -0.204 0.000 0.763 48 P CB 0.747 32.327 31.700 -0.199 0.000 0.806 49 A N 3.219 125.750 122.820 -0.481 0.000 1.978 49 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 49 A C 1.833 179.004 177.584 -0.688 0.000 1.170 49 A CA 1.715 53.173 52.037 -0.964 0.000 0.636 49 A CB -0.929 17.028 19.000 -1.739 0.000 0.810 49 A HN 0.544 nan 8.150 nan 0.000 0.448 50 E N -0.249 119.680 120.200 -0.451 0.000 2.110 50 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 50 E C 1.978 178.415 176.600 -0.272 0.000 0.988 50 E CA 1.573 57.785 56.400 -0.313 0.000 0.804 50 E CB -0.184 29.380 29.700 -0.226 0.000 0.745 50 E HN 0.723 nan 8.360 nan 0.000 0.458 51 K N 0.248 120.486 120.400 -0.270 0.000 2.155 51 K HA -0.005 4.315 4.320 -0.000 0.000 0.203 51 K C 1.790 178.238 176.600 -0.253 0.000 1.052 51 K CA 0.591 56.737 56.287 -0.235 0.000 0.948 51 K CB 0.034 32.403 32.500 -0.218 0.000 0.728 51 K HN 0.069 nan 8.250 nan 0.000 0.448 52 L N 0.354 121.396 121.223 -0.301 0.000 2.109 52 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 52 L C 2.407 179.153 176.870 -0.206 0.000 1.086 52 L CA 1.644 56.318 54.840 -0.276 0.000 0.760 52 L CB -0.420 41.479 42.059 -0.267 0.000 0.910 52 L HN 0.394 nan 8.230 nan 0.000 0.437 53 T N -4.924 109.491 114.554 -0.232 0.000 3.037 53 T HA -0.025 4.325 4.350 -0.000 0.000 0.251 53 T C 1.019 175.624 174.700 -0.158 0.000 1.079 53 T CA 0.249 62.245 62.100 -0.174 0.000 1.067 53 T CB -0.412 68.329 68.868 -0.213 0.000 0.948 53 T HN 0.426 nan 8.240 nan 0.000 0.496 54 N N 0.713 119.310 118.700 -0.171 0.000 2.716 54 N HA -0.142 4.598 4.740 -0.000 0.000 0.250 54 N C -0.561 174.886 175.510 -0.105 0.000 1.033 54 N CA -0.251 52.718 53.050 -0.134 0.000 0.727 54 N CB -1.238 37.179 38.487 -0.118 0.000 0.950 54 N HN 0.543 nan 8.380 nan 0.000 0.541 55 L N 0.506 121.660 121.223 -0.115 0.000 2.479 55 L HA 0.264 4.604 4.340 -0.000 0.000 0.249 55 L C 0.798 177.628 176.870 -0.066 0.000 1.178 55 L CA -0.515 54.281 54.840 -0.072 0.000 0.811 55 L CB 0.453 42.469 42.059 -0.072 0.000 1.187 55 L HN 0.219 nan 8.230 nan 0.000 0.480 56 E N 1.938 122.101 120.200 -0.061 0.000 2.338 56 E HA 0.144 4.494 4.350 -0.000 0.000 0.272 56 E C -2.225 174.266 176.600 -0.183 0.000 1.029 56 E CA -1.801 54.496 56.400 -0.171 0.000 0.872 56 E CB 0.070 29.572 29.700 -0.330 0.000 1.015 56 E HN 0.288 nan 8.360 nan 0.000 0.417 57 P HA -0.127 nan 4.420 nan 0.000 0.261 57 P C 0.653 177.899 177.300 -0.090 0.000 1.173 57 P CA 0.848 63.900 63.100 -0.079 0.000 0.760 57 P CB 0.593 32.277 31.700 -0.026 0.000 0.783 58 G N 2.951 111.754 108.800 0.005 0.000 2.176 58 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.253 58 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.253 58 G C 0.867 175.848 174.900 0.135 0.000 0.979 58 G CA -0.126 45.019 45.100 0.074 0.000 0.641 58 G HN 0.528 nan 8.290 nan 0.000 0.530 59 E N -0.278 120.010 120.200 0.146 0.000 2.427 59 E HA 0.156 4.505 4.350 -0.000 0.000 0.196 59 E C 1.149 177.954 176.600 0.342 0.000 1.028 59 E CA 0.458 57.022 56.400 0.273 0.000 0.864 59 E CB 0.178 30.087 29.700 0.347 0.000 0.813 59 E HN 0.609 nan 8.360 nan 0.000 0.514 60 L N 0.760 122.134 121.223 0.251 0.000 2.307 60 L HA 0.338 4.677 4.340 -0.000 0.000 0.284 60 L C -0.389 176.678 176.870 0.330 0.000 1.023 60 L CA -0.859 54.155 54.840 0.291 0.000 0.810 60 L CB 1.084 43.223 42.059 0.133 0.000 1.231 60 L HN -0.164 nan 8.230 nan 0.000 0.423 61 F N 3.582 123.652 119.950 0.200 0.000 2.415 61 F HA 0.604 5.131 4.527 -0.000 0.000 0.348 61 F C -0.354 175.579 175.800 0.221 0.000 1.119 61 F CA -0.663 57.445 58.000 0.180 0.000 1.069 61 F CB 1.385 40.488 39.000 0.172 0.000 1.124 61 F HN 0.001 nan 8.300 nan 0.000 0.472 62 V N 5.450 125.300 119.914 -0.106 0.000 2.604 62 V HA 0.361 4.481 4.120 -0.000 0.000 0.305 62 V C -1.216 174.866 176.094 -0.020 0.000 1.043 62 V CA -0.813 61.501 62.300 0.024 0.000 0.888 62 V CB 1.730 33.571 31.823 0.030 0.000 0.995 62 V HN 0.764 nan 8.190 nan 0.000 0.429 63 H N 3.977 123.058 119.070 0.018 0.000 2.679 63 H HA 0.768 5.324 4.556 -0.000 0.000 0.360 63 H C -0.722 174.649 175.328 0.072 0.000 1.105 63 H CA -0.693 55.357 56.048 0.003 0.000 1.196 63 H CB 1.505 31.276 29.762 0.015 0.000 1.636 63 H HN 0.627 nan 8.280 nan 0.000 0.531 64 R N 3.334 123.453 120.500 -0.635 0.000 2.621 64 R HA 0.371 4.711 4.340 -0.000 0.000 0.284 64 R C -1.119 174.878 176.300 -0.504 0.000 0.998 64 R CA -1.022 54.836 56.100 -0.404 0.000 0.895 64 R CB 1.682 31.899 30.300 -0.138 0.000 1.195 64 R HN 0.921 nan 8.270 nan 0.000 0.450 65 N N -1.340 117.213 118.700 -0.246 0.000 2.972 65 N HA 0.224 4.964 4.740 -0.000 0.000 0.262 65 N C -1.276 174.256 175.510 0.037 0.000 1.478 65 N CA -0.898 52.083 53.050 -0.116 0.000 0.841 65 N CB 0.931 39.467 38.487 0.081 0.000 1.512 65 N HN 0.114 nan 8.380 nan 0.000 0.548 66 V N 0.498 120.435 119.914 0.038 0.000 2.421 66 V HA 0.432 4.551 4.120 -0.000 0.000 0.271 66 V C 0.992 177.299 176.094 0.356 0.000 1.031 66 V CA 0.776 63.173 62.300 0.161 0.000 1.032 66 V CB -0.699 31.165 31.823 0.069 0.000 1.009 66 V HN 1.212 nan 8.190 nan 0.000 0.477 67 A N 5.298 128.241 122.820 0.206 0.000 3.157 67 A HA -0.168 4.152 4.320 -0.000 0.000 0.237 67 A C 0.839 178.498 177.584 0.124 0.000 1.330 67 A CA 0.536 52.658 52.037 0.141 0.000 0.992 67 A CB -2.197 16.881 19.000 0.130 0.000 1.131 67 A HN 1.948 nan 8.150 nan 0.000 0.781 68 N N -1.487 117.300 118.700 0.146 0.000 2.686 68 N HA -0.239 4.501 4.740 -0.000 0.000 0.261 68 N C -0.219 175.347 175.510 0.093 0.000 1.001 68 N CA 1.650 54.765 53.050 0.108 0.000 0.764 68 N CB -1.432 37.091 38.487 0.060 0.000 0.898 68 N HN 0.930 nan 8.380 nan 0.000 0.544 69 Q N -0.215 119.676 119.800 0.153 0.000 2.205 69 Q HA 0.613 4.953 4.340 -0.000 0.000 0.249 69 Q C -0.145 175.875 176.000 0.034 0.000 0.948 69 Q CA -0.804 55.018 55.803 0.031 0.000 0.895 69 Q CB 2.075 30.737 28.738 -0.126 0.000 1.249 69 Q HN 0.255 nan 8.270 nan 0.000 0.458 70 V N 3.322 123.180 119.914 -0.092 0.000 2.380 70 V HA 0.300 4.420 4.120 -0.000 0.000 0.268 70 V C -0.445 175.492 176.094 -0.262 0.000 1.008 70 V CA -0.325 61.913 62.300 -0.103 0.000 0.823 70 V CB 0.638 32.415 31.823 -0.077 0.000 1.053 70 V HN 0.639 nan 8.190 nan 0.000 0.446 71 I N 3.881 124.245 120.570 -0.342 0.000 2.441 71 I HA 0.259 4.429 4.170 -0.000 0.000 0.287 71 I C 1.759 177.672 176.117 -0.339 0.000 1.049 71 I CA -0.462 60.502 61.300 -0.560 0.000 1.381 71 I CB 0.993 38.550 38.000 -0.738 0.000 1.409 71 I HN 0.611 nan 8.210 nan 0.000 0.523 72 H N 3.397 122.331 119.070 -0.227 0.000 2.400 72 H HA -0.155 4.401 4.556 -0.000 0.000 0.295 72 H C 1.601 176.854 175.328 -0.125 0.000 1.118 72 H CA 2.053 58.008 56.048 -0.155 0.000 1.256 72 H CB -0.534 29.156 29.762 -0.120 0.000 1.365 72 H HN 0.658 nan 8.280 nan 0.000 0.502 73 T N -1.449 113.112 114.554 0.013 0.000 3.248 73 T HA 0.111 4.461 4.350 -0.000 0.000 0.271 73 T C 0.057 174.781 174.700 0.040 0.000 1.005 73 T CA -0.447 61.666 62.100 0.022 0.000 0.902 73 T CB 0.013 68.919 68.868 0.063 0.000 1.102 73 T HN 0.003 nan 8.240 nan 0.000 0.548 74 D N 0.647 121.053 120.400 0.008 0.000 2.365 74 D HA 0.268 4.908 4.640 -0.000 0.000 0.237 74 D C 0.469 176.817 176.300 0.080 0.000 1.190 74 D CA -1.186 52.874 54.000 0.100 0.000 0.867 74 D CB 0.149 41.024 40.800 0.125 0.000 1.050 74 D HN 0.147 nan 8.370 nan 0.000 0.491 75 F N 3.408 123.385 119.950 0.044 0.000 2.216 75 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 75 F C 2.119 177.920 175.800 0.002 0.000 1.085 75 F CA 0.896 58.908 58.000 0.020 0.000 1.326 75 F CB 0.052 39.066 39.000 0.023 0.000 1.027 75 F HN 0.430 nan 8.300 nan 0.000 0.497 76 N N 0.078 118.915 118.700 0.228 0.000 2.028 76 N HA -0.250 4.490 4.740 -0.000 0.000 0.194 76 N C 2.232 177.699 175.510 -0.072 0.000 1.050 76 N CA 1.886 55.004 53.050 0.113 0.000 0.848 76 N CB -1.075 37.493 38.487 0.135 0.000 1.038 76 N HN 0.403 nan 8.380 nan 0.000 0.423 77 C N 1.087 120.299 119.300 -0.147 0.000 2.429 77 C HA 0.069 4.529 4.460 -0.000 0.000 0.277 77 C C 2.853 177.720 174.990 -0.204 0.000 1.262 77 C CA 0.273 59.068 59.018 -0.371 0.000 1.733 77 C CB -1.382 26.257 27.740 -0.168 0.000 2.010 77 C HN 0.490 nan 8.230 nan 0.000 0.483 78 L N 0.426 121.564 121.223 -0.141 0.000 2.191 78 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 78 L C 2.717 179.515 176.870 -0.121 0.000 1.103 78 L CA 1.519 56.267 54.840 -0.152 0.000 0.769 78 L CB -0.908 41.016 42.059 -0.224 0.000 0.908 78 L HN 0.380 nan 8.230 nan 0.000 0.438 79 S N -0.329 115.322 115.700 -0.083 0.000 2.387 79 S HA -0.105 4.365 4.470 -0.000 0.000 0.226 79 S C 2.075 176.721 174.600 0.078 0.000 1.026 79 S CA 0.857 59.065 58.200 0.013 0.000 0.972 79 S CB -0.017 63.243 63.200 0.101 0.000 0.814 79 S HN 0.167 nan 8.310 nan 0.000 0.477 80 V N 1.498 121.431 119.914 0.032 0.000 2.343 80 V HA -0.135 3.985 4.120 -0.000 0.000 0.247 80 V C 2.291 178.525 176.094 0.234 0.000 1.051 80 V CA 1.422 63.816 62.300 0.158 0.000 1.036 80 V CB -0.806 31.004 31.823 -0.021 0.000 0.654 80 V HN 0.326 nan 8.190 nan 0.000 0.451 81 V N -0.256 119.703 119.914 0.075 0.000 2.261 81 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 81 V C 2.532 178.643 176.094 0.029 0.000 1.047 81 V CA 2.213 64.540 62.300 0.045 0.000 1.015 81 V CB -0.730 31.069 31.823 -0.040 0.000 0.642 81 V HN 0.535 nan 8.190 nan 0.000 0.446 82 Q N -0.708 119.099 119.800 0.012 0.000 2.084 82 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 82 Q C 2.219 178.248 176.000 0.049 0.000 0.978 82 Q CA 2.227 58.028 55.803 -0.004 0.000 0.844 82 Q CB -0.367 28.360 28.738 -0.019 0.000 0.898 82 Q HN 0.751 nan 8.270 nan 0.000 0.426 83 Y N 0.557 120.852 120.300 -0.007 0.000 2.114 83 Y HA -0.166 4.384 4.550 -0.000 0.000 0.284 83 Y C 2.211 178.048 175.900 -0.105 0.000 1.143 83 Y CA 1.960 60.048 58.100 -0.020 0.000 1.135 83 Y CB -0.650 37.849 38.460 0.066 0.000 0.980 83 Y HN 0.163 nan 8.280 nan 0.000 0.499 84 A N -0.683 122.118 122.820 -0.032 0.000 1.908 84 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 84 A C 2.316 179.768 177.584 -0.219 0.000 1.181 84 A CA 2.326 54.230 52.037 -0.222 0.000 0.627 84 A CB -1.291 17.750 19.000 0.067 0.000 0.818 84 A HN 0.351 nan 8.150 nan 0.000 0.445 85 V N 0.075 119.908 119.914 -0.135 0.000 2.302 85 V HA -0.134 3.986 4.120 -0.000 0.000 0.243 85 V C 2.024 178.024 176.094 -0.157 0.000 1.036 85 V CA 2.103 64.317 62.300 -0.143 0.000 1.020 85 V CB -0.728 31.014 31.823 -0.136 0.000 0.657 85 V HN 0.454 nan 8.190 nan 0.000 0.453 86 D N -0.368 119.946 120.400 -0.143 0.000 2.234 86 D HA -0.045 4.595 4.640 -0.000 0.000 0.205 86 D C 1.908 178.108 176.300 -0.167 0.000 0.962 86 D CA 0.901 54.825 54.000 -0.127 0.000 0.855 86 D CB 0.223 40.973 40.800 -0.084 0.000 0.951 86 D HN 0.320 nan 8.370 nan 0.000 0.500 87 V N 0.088 119.839 119.914 -0.271 0.000 2.627 87 V HA 0.047 4.167 4.120 -0.000 0.000 0.239 87 V C 2.182 178.017 176.094 -0.431 0.000 1.077 87 V CA 0.421 62.500 62.300 -0.368 0.000 1.103 87 V CB -0.046 31.441 31.823 -0.561 0.000 0.802 87 V HN 0.093 nan 8.190 nan 0.000 0.482 88 L N -0.002 120.877 121.223 -0.573 0.000 2.554 88 L HA 0.125 4.465 4.340 -0.000 0.000 0.226 88 L C 0.835 177.519 176.870 -0.310 0.000 1.137 88 L CA 0.238 54.789 54.840 -0.482 0.000 0.863 88 L CB -0.269 41.414 42.059 -0.628 0.000 0.985 88 L HN 0.296 nan 8.230 nan 0.000 0.451 89 K N 0.223 120.471 120.400 -0.254 0.000 3.069 89 K HA -0.172 4.148 4.320 -0.000 0.000 0.267 89 K C -0.003 176.500 176.600 -0.161 0.000 1.082 89 K CA 0.714 56.897 56.287 -0.175 0.000 0.782 89 K CB -2.386 30.032 32.500 -0.137 0.000 1.230 89 K HN 0.340 nan 8.250 nan 0.000 0.488 90 I N 1.033 121.496 120.570 -0.178 0.000 2.692 90 I HA -0.086 4.084 4.170 -0.000 0.000 0.284 90 I C 1.586 177.614 176.117 -0.149 0.000 1.159 90 I CA 0.572 61.785 61.300 -0.146 0.000 1.423 90 I CB 0.401 38.344 38.000 -0.095 0.000 1.380 90 I HN 0.140 nan 8.210 nan 0.000 0.580 91 E N 3.856 123.906 120.200 -0.250 0.000 2.498 91 E HA 0.133 4.483 4.350 -0.000 0.000 0.203 91 E C -0.781 175.555 176.600 -0.441 0.000 1.013 91 E CA 0.080 56.259 56.400 -0.368 0.000 0.927 91 E CB 0.420 29.828 29.700 -0.487 0.000 1.012 91 E HN 0.474 nan 8.360 nan 0.000 0.482 92 H N 0.132 119.284 119.070 0.137 0.000 2.782 92 H HA 0.402 4.958 4.556 -0.000 0.000 0.347 92 H C -0.649 174.817 175.328 0.230 0.000 1.038 92 H CA -0.572 55.627 56.048 0.252 0.000 1.255 92 H CB 1.300 31.263 29.762 0.335 0.000 1.623 92 H HN -0.053 nan 8.280 nan 0.000 0.525 93 I N 4.294 125.045 120.570 0.301 0.000 2.406 93 I HA 0.338 4.508 4.170 -0.000 0.000 0.290 93 I C -0.097 176.066 176.117 0.077 0.000 0.999 93 I CA -0.540 60.859 61.300 0.165 0.000 1.124 93 I CB 1.796 39.838 38.000 0.070 0.000 1.289 93 I HN 0.324 nan 8.210 nan 0.000 0.441 94 I N 6.967 127.489 120.570 -0.079 0.000 2.389 94 I HA 0.420 4.590 4.170 -0.000 0.000 0.288 94 I C -0.437 175.357 176.117 -0.538 0.000 0.999 94 I CA -0.413 60.619 61.300 -0.447 0.000 1.129 94 I CB 1.791 39.356 38.000 -0.725 0.000 1.288 94 I HN 0.361 nan 8.210 nan 0.000 0.444 95 I N 5.841 126.120 120.570 -0.485 0.000 2.321 95 I HA 0.291 4.461 4.170 -0.000 0.000 0.291 95 I C -0.510 175.347 176.117 -0.433 0.000 0.998 95 I CA -0.398 60.680 61.300 -0.370 0.000 1.227 95 I CB 1.505 39.396 38.000 -0.181 0.000 1.368 95 I HN 0.551 nan 8.210 nan 0.000 0.466 96 C N 6.013 125.044 119.300 -0.449 0.000 2.340 96 C HA 0.824 5.284 4.460 -0.000 0.000 0.323 96 C C 0.666 175.654 174.990 -0.003 0.000 1.260 96 C CA -0.143 58.735 59.018 -0.234 0.000 1.464 96 C CB 0.022 27.547 27.740 -0.358 0.000 2.156 96 C HN 0.952 nan 8.230 nan 0.000 0.476 97 G N 3.103 111.919 108.800 0.026 0.000 2.613 97 G HA2 0.788 4.747 3.960 -0.000 0.000 0.303 97 G HA3 0.788 4.747 3.960 -0.000 0.000 0.303 97 G C -1.187 173.662 174.900 -0.086 0.000 1.312 97 G CA -0.361 44.733 45.100 -0.011 0.000 1.036 97 G HN 1.117 nan 8.290 nan 0.000 0.513 98 H N -3.136 115.757 119.070 -0.296 0.000 3.094 98 H HA 0.571 5.127 4.556 -0.000 0.000 0.346 98 H C -0.094 175.048 175.328 -0.311 0.000 1.238 98 H CA -0.457 55.261 56.048 -0.550 0.000 1.209 98 H CB 0.577 29.849 29.762 -0.817 0.000 1.911 98 H HN 0.706 nan 8.280 nan 0.000 0.540 99 T N -0.074 114.324 114.554 -0.260 0.000 2.856 99 T HA 0.081 4.431 4.350 -0.000 0.000 0.306 99 T C 0.717 175.354 174.700 -0.105 0.000 1.062 99 T CA 0.121 62.117 62.100 -0.173 0.000 1.083 99 T CB 0.317 69.155 68.868 -0.051 0.000 0.984 99 T HN 1.102 nan 8.240 nan 0.000 0.542 100 N N -0.578 118.063 118.700 -0.097 0.000 2.740 100 N HA -0.211 4.529 4.740 -0.000 0.000 0.248 100 N C -0.366 175.129 175.510 -0.024 0.000 1.062 100 N CA 0.096 53.174 53.050 0.047 0.000 0.704 100 N CB -1.290 37.281 38.487 0.140 0.000 0.968 100 N HN 0.881 nan 8.380 nan 0.000 0.547 101 C N 0.158 119.234 119.300 -0.374 0.000 2.482 101 C HA 0.475 4.935 4.460 -0.000 0.000 0.378 101 C C 2.236 177.124 174.990 -0.170 0.000 1.284 101 C CA 0.272 59.083 59.018 -0.345 0.000 1.826 101 C CB -0.168 27.167 27.740 -0.675 0.000 2.473 101 C HN 0.542 nan 8.230 nan 0.000 0.562 102 G N 4.353 113.196 108.800 0.071 0.000 2.432 102 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.219 102 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.219 102 G C 1.534 176.477 174.900 0.071 0.000 1.135 102 G CA 1.012 46.186 45.100 0.123 0.000 0.767 102 G HN 1.047 nan 8.290 nan 0.000 0.550 103 G N 1.106 109.930 108.800 0.039 0.000 2.418 103 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.217 103 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.217 103 G C 1.647 176.552 174.900 0.008 0.000 1.158 103 G CA 0.831 45.966 45.100 0.060 0.000 0.771 103 G HN 0.309 nan 8.290 nan 0.000 0.545 104 I N 0.845 121.344 120.570 -0.118 0.000 2.202 104 I HA -0.099 4.070 4.170 -0.000 0.000 0.242 104 I C 2.499 178.531 176.117 -0.142 0.000 1.091 104 I CA 1.083 62.273 61.300 -0.183 0.000 1.368 104 I CB -1.349 36.448 38.000 -0.339 0.000 1.058 104 I HN 0.193 nan 8.210 nan 0.000 0.410 105 H N 1.061 120.098 119.070 -0.054 0.000 2.352 105 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 105 H C 2.280 177.605 175.328 -0.006 0.000 1.097 105 H CA 1.650 57.672 56.048 -0.044 0.000 1.311 105 H CB -0.374 29.371 29.762 -0.027 0.000 1.377 105 H HN 0.310 nan 8.280 nan 0.000 0.504 106 A N 0.976 123.883 122.820 0.144 0.000 1.969 106 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 106 A C 2.666 180.320 177.584 0.118 0.000 1.169 106 A CA 1.508 53.616 52.037 0.118 0.000 0.635 106 A CB -0.667 18.399 19.000 0.110 0.000 0.810 106 A HN 0.434 nan 8.150 nan 0.000 0.445 107 A N -0.761 122.123 122.820 0.107 0.000 1.969 107 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 107 A C 2.181 179.879 177.584 0.190 0.000 1.169 107 A CA 1.652 53.771 52.037 0.137 0.000 0.635 107 A CB -0.429 18.638 19.000 0.111 0.000 0.810 107 A HN 0.528 nan 8.150 nan 0.000 0.445 108 M N -0.441 119.217 119.600 0.096 0.000 2.334 108 M HA 0.142 4.622 4.480 -0.000 0.000 0.266 108 M C 1.293 177.712 176.300 0.198 0.000 1.082 108 M CA 0.413 55.759 55.300 0.077 0.000 1.141 108 M CB -0.258 32.206 32.600 -0.227 0.000 1.380 108 M HN 0.373 nan 8.290 nan 0.000 0.440 109 A N 0.785 123.688 122.820 0.138 0.000 2.466 109 A HA -0.067 4.253 4.320 -0.000 0.000 0.238 109 A C 0.412 178.081 177.584 0.142 0.000 1.074 109 A CA 0.116 52.227 52.037 0.122 0.000 0.774 109 A CB 0.003 19.056 19.000 0.089 0.000 1.015 109 A HN 0.344 nan 8.150 nan 0.000 0.498 110 D N 1.008 121.479 120.400 0.118 0.000 2.889 110 D HA 0.155 4.795 4.640 -0.000 0.000 0.243 110 D C -0.280 176.063 176.300 0.073 0.000 1.270 110 D CA 0.195 54.257 54.000 0.102 0.000 0.838 110 D CB -0.219 40.635 40.800 0.091 0.000 1.040 110 D HN 0.457 nan 8.370 nan 0.000 0.480 111 K N 0.304 120.748 120.400 0.072 0.000 2.156 111 K HA 0.218 4.538 4.320 -0.000 0.000 0.254 111 K C -0.386 176.248 176.600 0.057 0.000 0.950 111 K CA -0.822 55.498 56.287 0.056 0.000 0.849 111 K CB 1.893 34.424 32.500 0.052 0.000 1.100 111 K HN -0.081 nan 8.250 nan 0.000 0.434 112 D N 3.280 123.708 120.400 0.046 0.000 2.428 112 D HA 0.132 4.772 4.640 -0.000 0.000 0.221 112 D C 0.257 176.583 176.300 0.043 0.000 1.123 112 D CA -0.097 53.929 54.000 0.044 0.000 0.869 112 D CB 0.756 41.577 40.800 0.035 0.000 1.032 112 D HN 0.404 nan 8.370 nan 0.000 0.506 113 L N 2.689 123.942 121.223 0.051 0.000 2.628 113 L HA 0.289 4.629 4.340 -0.000 0.000 0.229 113 L C 1.460 178.356 176.870 0.043 0.000 1.137 113 L CA -0.092 54.776 54.840 0.047 0.000 0.909 113 L CB -0.174 41.919 42.059 0.056 0.000 1.137 113 L HN 0.579 nan 8.230 nan 0.000 0.470 114 G N 0.412 109.238 108.800 0.045 0.000 2.445 114 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.212 114 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.212 114 G C 0.140 175.072 174.900 0.053 0.000 1.217 114 G CA -0.087 45.038 45.100 0.041 0.000 1.002 114 G HN -0.041 nan 8.290 nan 0.000 0.574 115 L N 0.327 121.580 121.223 0.048 0.000 2.043 115 L HA 0.006 4.346 4.340 -0.000 0.000 0.212 115 L C 2.741 179.670 176.870 0.097 0.000 1.075 115 L CA 3.149 58.026 54.840 0.063 0.000 0.752 115 L CB -0.637 41.448 42.059 0.043 0.000 0.891 115 L HN 0.871 nan 8.230 nan 0.000 0.432 116 I N -0.029 120.592 120.570 0.085 0.000 2.315 116 I HA -0.328 3.842 4.170 -0.000 0.000 0.251 116 I C 2.020 178.251 176.117 0.190 0.000 1.125 116 I CA 1.431 62.808 61.300 0.128 0.000 1.392 116 I CB -0.620 37.429 38.000 0.081 0.000 1.065 116 I HN 0.393 nan 8.210 nan 0.000 0.424 117 N N 1.086 119.866 118.700 0.133 0.000 2.149 117 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 117 N C 1.543 177.126 175.510 0.121 0.000 1.019 117 N CA 1.420 54.542 53.050 0.120 0.000 0.857 117 N CB -0.453 38.083 38.487 0.082 0.000 0.997 117 N HN 0.495 nan 8.380 nan 0.000 0.426 118 N N -0.435 118.344 118.700 0.131 0.000 2.188 118 N HA -0.172 4.568 4.740 -0.000 0.000 0.184 118 N C 1.572 177.178 175.510 0.161 0.000 1.018 118 N CA 0.603 53.718 53.050 0.108 0.000 0.858 118 N CB -0.358 38.199 38.487 0.116 0.000 0.989 118 N HN 0.481 nan 8.380 nan 0.000 0.426 119 W N 2.247 123.589 121.300 0.070 0.000 2.358 119 W HA -0.039 4.621 4.660 -0.000 0.000 0.303 119 W C 1.294 177.899 176.519 0.143 0.000 1.208 119 W CA 0.689 58.111 57.345 0.129 0.000 1.274 119 W CB -0.096 29.421 29.460 0.096 0.000 1.138 119 W HN 0.002 nan 8.180 nan 0.000 0.515 120 L N 0.723 122.080 121.223 0.223 0.000 2.552 120 L HA -0.122 4.218 4.340 -0.000 0.000 0.227 120 L C 2.299 179.194 176.870 0.041 0.000 1.146 120 L CA 0.029 54.941 54.840 0.121 0.000 0.858 120 L CB -0.668 41.499 42.059 0.180 0.000 0.969 120 L HN -0.055 nan 8.230 nan 0.000 0.451 121 L N -0.748 120.453 121.223 -0.036 0.000 2.265 121 L HA -0.206 4.134 4.340 -0.000 0.000 0.215 121 L C 2.613 179.379 176.870 -0.173 0.000 1.117 121 L CA 0.774 55.548 54.840 -0.110 0.000 0.782 121 L CB -0.582 41.365 42.059 -0.187 0.000 0.914 121 L HN 0.418 nan 8.230 nan 0.000 0.441 122 H N -0.509 118.507 119.070 -0.090 0.000 2.423 122 H HA -0.069 4.487 4.556 -0.000 0.000 0.297 122 H C 2.256 177.561 175.328 -0.039 0.000 1.075 122 H CA 1.117 57.096 56.048 -0.115 0.000 1.342 122 H CB 0.321 29.924 29.762 -0.264 0.000 1.395 122 H HN 0.239 nan 8.280 nan 0.000 0.530 123 I N 0.850 121.469 120.570 0.081 0.000 2.252 123 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 123 I C 2.393 178.637 176.117 0.212 0.000 1.102 123 I CA 0.904 62.271 61.300 0.113 0.000 1.385 123 I CB -0.718 37.334 38.000 0.087 0.000 1.064 123 I HN 0.149 nan 8.210 nan 0.000 0.414 124 R N 0.630 121.258 120.500 0.213 0.000 2.120 124 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 124 R C 1.785 178.220 176.300 0.225 0.000 1.123 124 R CA 1.284 57.562 56.100 0.297 0.000 0.975 124 R CB -0.200 30.207 30.300 0.179 0.000 0.866 124 R HN 0.382 nan 8.270 nan 0.000 0.446 125 D N 0.632 121.114 120.400 0.136 0.000 2.144 125 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 125 D C 1.868 178.315 176.300 0.245 0.000 0.978 125 D CA 0.989 55.066 54.000 0.129 0.000 0.833 125 D CB -0.036 40.801 40.800 0.062 0.000 0.961 125 D HN 0.231 nan 8.370 nan 0.000 0.470 126 I N 0.043 120.771 120.570 0.262 0.000 2.252 126 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 126 I C 2.351 178.736 176.117 0.446 0.000 1.102 126 I CA 0.539 62.035 61.300 0.327 0.000 1.385 126 I CB -0.087 38.062 38.000 0.249 0.000 1.064 126 I HN 0.127 nan 8.210 nan 0.000 0.414 127 W N 1.846 123.255 121.300 0.181 0.000 2.335 127 W HA -0.306 4.354 4.660 -0.000 0.000 0.311 127 W C 2.353 178.978 176.519 0.178 0.000 1.213 127 W CA 1.306 58.746 57.345 0.157 0.000 1.274 127 W CB -1.137 28.392 29.460 0.116 0.000 1.148 127 W HN 0.183 nan 8.180 nan 0.000 0.498 128 F N 2.011 122.022 119.950 0.102 0.000 2.171 128 F HA -0.165 4.362 4.527 -0.000 0.000 0.300 128 F C 2.566 178.382 175.800 0.026 0.000 1.090 128 F CA 2.840 60.809 58.000 -0.053 0.000 1.293 128 F CB -0.724 38.210 39.000 -0.110 0.000 1.013 128 F HN -0.098 nan 8.300 nan 0.000 0.486 129 K N -0.833 119.713 120.400 0.243 0.000 2.211 129 K HA -0.194 4.126 4.320 -0.000 0.000 0.204 129 K C 0.716 177.153 176.600 -0.270 0.000 1.047 129 K CA 1.666 57.963 56.287 0.016 0.000 0.935 129 K CB -0.301 32.218 32.500 0.032 0.000 0.728 129 K HN 0.430 nan 8.250 nan 0.000 0.452 130 H N -1.532 117.585 119.070 0.079 0.000 2.467 130 H HA 0.134 4.689 4.556 -0.000 0.000 0.275 130 H C 1.155 176.528 175.328 0.074 0.000 1.131 130 H CA 0.236 56.324 56.048 0.066 0.000 0.989 130 H CB 1.049 30.863 29.762 0.086 0.000 1.696 130 H HN 0.349 nan 8.280 nan 0.000 0.574 131 G N -0.174 108.640 108.800 0.024 0.000 2.448 131 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 131 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 131 G C 1.373 176.319 174.900 0.078 0.000 1.127 131 G CA 0.512 45.614 45.100 0.003 0.000 0.766 131 G HN 0.515 nan 8.290 nan 0.000 0.552 132 H N -0.611 118.419 119.070 -0.067 0.000 2.326 132 H HA -0.023 4.533 4.556 -0.000 0.000 0.301 132 H C 2.481 177.815 175.328 0.009 0.000 1.081 132 H CA 1.090 57.114 56.048 -0.041 0.000 1.334 132 H CB 0.132 29.861 29.762 -0.055 0.000 1.385 132 H HN 0.288 nan 8.280 nan 0.000 0.504 133 L N 1.062 122.300 121.223 0.025 0.000 2.005 133 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 133 L C 2.246 179.123 176.870 0.012 0.000 1.072 133 L CA 1.399 56.211 54.840 -0.046 0.000 0.744 133 L CB -0.805 41.258 42.059 0.007 0.000 0.895 133 L HN 0.293 nan 8.230 nan 0.000 0.433 134 L N -0.249 121.029 121.223 0.093 0.000 2.191 134 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 134 L C 2.422 179.371 176.870 0.133 0.000 1.103 134 L CA 1.079 55.984 54.840 0.107 0.000 0.769 134 L CB -1.306 40.871 42.059 0.196 0.000 0.908 134 L HN 0.519 nan 8.230 nan 0.000 0.438 135 G N -0.238 108.652 108.800 0.150 0.000 2.598 135 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.215 135 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.215 135 G C 1.468 176.416 174.900 0.080 0.000 1.131 135 G CA 0.109 45.292 45.100 0.138 0.000 0.785 135 G HN 0.338 nan 8.290 nan 0.000 0.539 136 K N -0.692 119.730 120.400 0.037 0.000 2.458 136 K HA 0.250 4.570 4.320 -0.000 0.000 0.194 136 K C -0.440 176.163 176.600 0.005 0.000 1.024 136 K CA -0.263 56.028 56.287 0.006 0.000 1.108 136 K CB 0.291 32.766 32.500 -0.042 0.000 0.846 136 K HN 0.133 nan 8.250 nan 0.000 0.518 137 L N -0.126 121.108 121.223 0.018 0.000 2.303 137 L HA 0.267 4.607 4.340 -0.000 0.000 0.266 137 L C 0.392 177.272 176.870 0.017 0.000 1.011 137 L CA -0.743 54.100 54.840 0.006 0.000 0.818 137 L CB 1.580 43.632 42.059 -0.012 0.000 1.326 137 L HN -0.050 nan 8.230 nan 0.000 0.435 138 S N -0.140 115.563 115.700 0.005 0.000 2.632 138 S HA 0.426 4.896 4.470 -0.000 0.000 0.267 138 S C -2.049 172.552 174.600 0.002 0.000 1.276 138 S CA -0.931 57.275 58.200 0.010 0.000 0.998 138 S CB 0.890 64.092 63.200 0.003 0.000 0.953 138 S HN 0.483 nan 8.310 nan 0.000 0.547 139 P HA -0.178 nan 4.420 nan 0.000 0.216 139 P C 1.510 178.794 177.300 -0.027 0.000 1.153 139 P CA 1.503 64.599 63.100 -0.008 0.000 0.858 139 P CB 0.045 31.752 31.700 0.012 0.000 0.789 140 E N 0.041 120.232 120.200 -0.014 0.000 2.023 140 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 140 E C 1.613 178.203 176.600 -0.017 0.000 1.003 140 E CA 1.368 57.763 56.400 -0.008 0.000 0.809 140 E CB -0.205 29.490 29.700 -0.008 0.000 0.755 140 E HN -0.005 nan 8.360 nan 0.000 0.449 141 K N 0.492 120.877 120.400 -0.025 0.000 2.283 141 K HA -0.112 4.208 4.320 -0.000 0.000 0.202 141 K C 2.145 178.707 176.600 -0.064 0.000 1.048 141 K CA 0.615 56.880 56.287 -0.037 0.000 0.948 141 K CB -0.266 32.216 32.500 -0.030 0.000 0.742 141 K HN 0.189 nan 8.250 nan 0.000 0.458 142 R N 0.827 121.279 120.500 -0.079 0.000 2.092 142 R HA -0.050 4.289 4.340 -0.000 0.000 0.231 142 R C 2.090 178.271 176.300 -0.199 0.000 1.119 142 R CA 1.181 57.200 56.100 -0.136 0.000 0.970 142 R CB -0.082 30.125 30.300 -0.156 0.000 0.864 142 R HN 0.116 nan 8.270 nan 0.000 0.440 143 A N 1.089 123.812 122.820 -0.162 0.000 1.877 143 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 143 A C 1.575 179.047 177.584 -0.187 0.000 1.186 143 A CA 2.043 53.970 52.037 -0.184 0.000 0.620 143 A CB -0.604 18.366 19.000 -0.049 0.000 0.822 143 A HN 0.460 nan 8.150 nan 0.000 0.443 144 D N -1.415 118.910 120.400 -0.126 0.000 2.144 144 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 144 D C 1.830 178.055 176.300 -0.124 0.000 0.984 144 D CA 1.596 55.525 54.000 -0.118 0.000 0.834 144 D CB -0.140 40.616 40.800 -0.073 0.000 0.955 144 D HN 0.400 nan 8.370 nan 0.000 0.465 145 M N 0.155 119.681 119.600 -0.123 0.000 2.156 145 M HA 0.033 4.513 4.480 -0.000 0.000 0.264 145 M C 1.590 177.802 176.300 -0.147 0.000 1.067 145 M CA 1.008 56.236 55.300 -0.120 0.000 1.131 145 M CB -0.281 32.257 32.600 -0.103 0.000 1.368 145 M HN 0.076 nan 8.290 nan 0.000 0.416 146 L N -0.338 120.776 121.223 -0.182 0.000 2.131 146 L HA -0.113 4.226 4.340 -0.000 0.000 0.210 146 L C 1.927 178.697 176.870 -0.166 0.000 1.092 146 L CA 2.019 56.745 54.840 -0.190 0.000 0.759 146 L CB -1.243 40.647 42.059 -0.280 0.000 0.903 146 L HN 0.366 nan 8.230 nan 0.000 0.435 147 T N -0.507 113.936 114.554 -0.185 0.000 2.746 147 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 147 T C 1.890 176.509 174.700 -0.134 0.000 1.039 147 T CA 1.844 63.831 62.100 -0.187 0.000 1.142 147 T CB -0.095 68.634 68.868 -0.232 0.000 0.866 147 T HN 0.347 nan 8.240 nan 0.000 0.444 148 K N 0.468 120.798 120.400 -0.116 0.000 2.062 148 K HA 0.133 4.453 4.320 -0.000 0.000 0.205 148 K C 2.215 178.767 176.600 -0.080 0.000 1.051 148 K CA 0.944 57.184 56.287 -0.079 0.000 0.941 148 K CB -0.205 32.253 32.500 -0.070 0.000 0.719 148 K HN 0.294 nan 8.250 nan 0.000 0.440 149 I N 1.425 121.921 120.570 -0.124 0.000 2.252 149 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 149 I C 2.219 178.288 176.117 -0.081 0.000 1.102 149 I CA 0.935 62.135 61.300 -0.166 0.000 1.385 149 I CB -0.340 37.474 38.000 -0.311 0.000 1.064 149 I HN 0.221 nan 8.210 nan 0.000 0.414 150 N N 1.085 119.747 118.700 -0.064 0.000 2.061 150 N HA -0.178 4.562 4.740 -0.000 0.000 0.193 150 N C 1.747 177.255 175.510 -0.003 0.000 1.030 150 N CA 1.656 54.693 53.050 -0.021 0.000 0.856 150 N CB -0.267 38.193 38.487 -0.045 0.000 1.023 150 N HN 0.086 nan 8.380 nan 0.000 0.424 151 V N 0.622 120.526 119.914 -0.017 0.000 2.343 151 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 151 V C 2.416 178.534 176.094 0.040 0.000 1.051 151 V CA 1.914 64.213 62.300 -0.002 0.000 1.036 151 V CB -1.243 30.577 31.823 -0.005 0.000 0.654 151 V HN 0.521 nan 8.190 nan 0.000 0.451 152 A N -0.664 122.192 122.820 0.060 0.000 1.933 152 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 152 A C 2.214 179.941 177.584 0.237 0.000 1.175 152 A CA 1.667 53.786 52.037 0.137 0.000 0.628 152 A CB -0.370 18.685 19.000 0.093 0.000 0.814 152 A HN 0.537 nan 8.150 nan 0.000 0.444 153 E N -0.241 120.080 120.200 0.202 0.000 2.072 153 E HA -0.154 4.195 4.350 -0.000 0.000 0.190 153 E C 2.242 178.931 176.600 0.149 0.000 0.982 153 E CA 1.028 57.568 56.400 0.234 0.000 0.803 153 E CB -0.353 29.468 29.700 0.203 0.000 0.755 153 E HN 0.580 nan 8.360 nan 0.000 0.453 154 Q N 0.516 120.359 119.800 0.071 0.000 2.096 154 Q HA -0.095 4.245 4.340 -0.000 0.000 0.204 154 Q C 2.487 178.503 176.000 0.026 0.000 0.982 154 Q CA 0.795 56.605 55.803 0.011 0.000 0.850 154 Q CB -0.823 27.906 28.738 -0.015 0.000 0.901 154 Q HN 0.162 nan 8.270 nan 0.000 0.422 155 V N 0.465 120.414 119.914 0.060 0.000 2.332 155 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 155 V C 2.089 178.249 176.094 0.110 0.000 1.055 155 V CA 1.799 64.138 62.300 0.066 0.000 1.038 155 V CB -0.770 31.107 31.823 0.090 0.000 0.651 155 V HN 0.261 nan 8.190 nan 0.000 0.450 156 Y N 1.876 122.158 120.300 -0.029 0.000 2.181 156 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 156 Y C 2.480 178.334 175.900 -0.076 0.000 1.146 156 Y CA 1.710 59.732 58.100 -0.129 0.000 1.164 156 Y CB -0.418 37.792 38.460 -0.416 0.000 0.982 156 Y HN 0.325 nan 8.280 nan 0.000 0.515 157 N N 0.080 118.755 118.700 -0.043 0.000 2.142 157 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 157 N C 1.905 177.368 175.510 -0.078 0.000 1.023 157 N CA 1.312 54.327 53.050 -0.058 0.000 0.852 157 N CB -0.839 37.599 38.487 -0.081 0.000 0.998 157 N HN 0.387 nan 8.380 nan 0.000 0.424 158 L N 1.048 122.229 121.223 -0.070 0.000 2.012 158 L HA -0.001 4.339 4.340 -0.000 0.000 0.210 158 L C 1.987 178.779 176.870 -0.131 0.000 1.073 158 L CA 1.883 56.670 54.840 -0.089 0.000 0.748 158 L CB -1.181 40.839 42.059 -0.064 0.000 0.891 158 L HN 0.178 nan 8.230 nan 0.000 0.431 159 G N -1.227 107.524 108.800 -0.081 0.000 2.509 159 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 159 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 159 G C 1.614 176.465 174.900 -0.082 0.000 1.124 159 G CA 0.532 45.610 45.100 -0.037 0.000 0.776 159 G HN 0.442 nan 8.290 nan 0.000 0.547 160 R N 0.320 120.713 120.500 -0.179 0.000 2.300 160 R HA 0.119 4.459 4.340 -0.000 0.000 0.199 160 R C 1.088 177.287 176.300 -0.169 0.000 0.920 160 R CA 0.431 56.407 56.100 -0.206 0.000 1.046 160 R CB 0.072 30.165 30.300 -0.344 0.000 0.984 160 R HN 0.359 nan 8.270 nan 0.000 0.493 161 T N -1.246 113.211 114.554 -0.162 0.000 2.900 161 T HA -0.018 4.332 4.350 -0.000 0.000 0.307 161 T C 1.537 176.142 174.700 -0.159 0.000 1.065 161 T CA -0.051 61.959 62.100 -0.150 0.000 1.105 161 T CB 1.602 70.379 68.868 -0.152 0.000 0.979 161 T HN 0.149 nan 8.240 nan 0.000 0.544 162 S N 2.229 117.847 115.700 -0.137 0.000 2.399 162 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 162 S C 1.921 176.439 174.600 -0.137 0.000 1.022 162 S CA 0.699 58.828 58.200 -0.119 0.000 0.983 162 S CB -0.886 62.254 63.200 -0.100 0.000 0.803 162 S HN 0.720 nan 8.310 nan 0.000 0.480 163 I N 1.289 121.764 120.570 -0.157 0.000 2.113 163 I HA -0.144 4.026 4.170 -0.000 0.000 0.238 163 I C 2.548 178.520 176.117 -0.242 0.000 1.070 163 I CA 1.263 62.461 61.300 -0.170 0.000 1.332 163 I CB -0.594 37.310 38.000 -0.160 0.000 1.044 163 I HN 0.207 nan 8.210 nan 0.000 0.402 164 V N 0.880 120.596 119.914 -0.330 0.000 2.295 164 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 164 V C 2.449 178.155 176.094 -0.647 0.000 1.049 164 V CA 1.827 63.773 62.300 -0.589 0.000 1.024 164 V CB -0.695 30.709 31.823 -0.699 0.000 0.648 164 V HN 0.369 nan 8.190 nan 0.000 0.447 165 K N -0.108 120.085 120.400 -0.345 0.000 2.103 165 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 165 K C 2.407 178.994 176.600 -0.022 0.000 1.048 165 K CA 1.750 57.994 56.287 -0.071 0.000 0.930 165 K CB -0.309 32.190 32.500 -0.001 0.000 0.716 165 K HN 0.375 nan 8.250 nan 0.000 0.444 166 S N 0.702 116.349 115.700 -0.087 0.000 2.383 166 S HA -0.100 4.370 4.470 -0.000 0.000 0.227 166 S C 2.064 176.636 174.600 -0.046 0.000 1.026 166 S CA 1.054 59.225 58.200 -0.048 0.000 0.981 166 S CB -0.114 63.047 63.200 -0.065 0.000 0.818 166 S HN 0.424 nan 8.310 nan 0.000 0.472 167 A N 1.267 124.009 122.820 -0.129 0.000 1.877 167 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 167 A C 1.860 179.457 177.584 0.021 0.000 1.186 167 A CA 1.331 53.297 52.037 -0.118 0.000 0.620 167 A CB -0.877 17.972 19.000 -0.252 0.000 0.822 167 A HN 0.631 nan 8.150 nan 0.000 0.443 168 W N 0.023 121.306 121.300 -0.029 0.000 2.363 168 W HA -0.068 4.592 4.660 -0.000 0.000 0.296 168 W C 2.255 178.763 176.519 -0.020 0.000 1.212 168 W CA 1.001 58.333 57.345 -0.022 0.000 1.260 168 W CB -0.909 28.538 29.460 -0.021 0.000 1.131 168 W HN 0.564 nan 8.180 nan 0.000 0.530 169 E N 0.779 121.104 120.200 0.207 0.000 2.204 169 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 169 E C 1.837 178.479 176.600 0.071 0.000 0.989 169 E CA 1.128 57.595 56.400 0.112 0.000 0.824 169 E CB 0.038 29.781 29.700 0.073 0.000 0.756 169 E HN 0.350 nan 8.360 nan 0.000 0.477 170 R N -1.060 119.476 120.500 0.060 0.000 2.356 170 R HA 0.193 4.533 4.340 -0.000 0.000 0.234 170 R C 1.039 177.364 176.300 0.043 0.000 0.929 170 R CA 0.612 56.734 56.100 0.036 0.000 1.084 170 R CB 0.072 30.381 30.300 0.014 0.000 1.105 170 R HN 0.082 nan 8.270 nan 0.000 0.515 171 G N 1.019 109.862 108.800 0.072 0.000 2.160 171 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.244 171 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.244 171 G C -0.277 174.667 174.900 0.073 0.000 1.022 171 G CA 0.332 45.474 45.100 0.070 0.000 0.741 171 G HN 0.555 nan 8.290 nan 0.000 0.508 172 Q N -0.156 119.696 119.800 0.087 0.000 2.299 172 Q HA 0.441 4.781 4.340 -0.000 0.000 0.246 172 Q C 0.393 176.465 176.000 0.120 0.000 0.935 172 Q CA -0.513 55.327 55.803 0.061 0.000 0.887 172 Q CB 0.524 29.270 28.738 0.013 0.000 1.223 172 Q HN 0.278 nan 8.270 nan 0.000 0.439 173 K N 3.345 123.790 120.400 0.076 0.000 2.312 173 K HA 0.312 4.632 4.320 -0.000 0.000 0.287 173 K C -1.454 175.207 176.600 0.101 0.000 1.062 173 K CA -0.322 56.026 56.287 0.102 0.000 0.934 173 K CB 0.411 32.941 32.500 0.049 0.000 1.027 173 K HN 0.420 nan 8.250 nan 0.000 0.478 174 L N 2.846 124.211 121.223 0.236 0.000 2.588 174 L HA 0.262 4.601 4.340 -0.000 0.000 0.263 174 L C -1.328 175.787 176.870 0.409 0.000 0.935 174 L CA -0.105 54.867 54.840 0.220 0.000 0.891 174 L CB 1.921 44.020 42.059 0.065 0.000 1.318 174 L HN 0.617 nan 8.230 nan 0.000 0.409 175 S N 4.931 120.818 115.700 0.312 0.000 2.532 175 S HA 0.911 5.381 4.470 -0.000 0.000 0.301 175 S C -0.832 173.862 174.600 0.157 0.000 1.083 175 S CA -0.829 57.543 58.200 0.285 0.000 1.025 175 S CB 1.625 65.051 63.200 0.376 0.000 1.056 175 S HN 0.642 nan 8.310 nan 0.000 0.494 176 L N 3.083 124.275 121.223 -0.053 0.000 2.346 176 L HA 0.642 4.982 4.340 -0.000 0.000 0.274 176 L C -0.315 176.278 176.870 -0.461 0.000 1.007 176 L CA -0.801 53.978 54.840 -0.101 0.000 0.818 176 L CB 1.555 43.643 42.059 0.048 0.000 1.284 176 L HN 0.731 nan 8.230 nan 0.000 0.424 177 H N 1.133 120.141 119.070 -0.104 0.000 2.806 177 H HA 0.488 5.044 4.556 -0.000 0.000 0.367 177 H C -0.614 174.439 175.328 -0.458 0.000 1.136 177 H CA -0.779 55.112 56.048 -0.261 0.000 1.178 177 H CB 2.665 32.121 29.762 -0.510 0.000 1.718 177 H HN 0.759 nan 8.280 nan 0.000 0.540 178 G N 2.154 110.833 108.800 -0.201 0.000 2.782 178 G HA2 0.388 4.348 3.960 -0.000 0.000 0.289 178 G HA3 0.388 4.348 3.960 -0.000 0.000 0.289 178 G C -1.386 173.567 174.900 0.089 0.000 1.463 178 G CA -0.427 44.590 45.100 -0.138 0.000 1.019 178 G HN 0.301 nan 8.290 nan 0.000 0.536 179 W N 1.418 122.717 121.300 -0.001 0.000 2.820 179 W HA 0.779 5.439 4.660 -0.000 0.000 0.350 179 W C -0.633 175.901 176.519 0.026 0.000 1.116 179 W CA -1.334 56.026 57.345 0.025 0.000 1.146 179 W CB 1.883 31.368 29.460 0.042 0.000 1.433 179 W HN 0.304 nan 8.180 nan 0.000 0.561 180 V N 1.387 121.489 119.914 0.313 0.000 2.971 180 V HA 0.468 4.588 4.120 -0.000 0.000 0.309 180 V C -1.336 174.906 176.094 0.245 0.000 1.130 180 V CA -1.070 61.333 62.300 0.172 0.000 0.964 180 V CB 2.156 34.010 31.823 0.052 0.000 1.029 180 V HN 0.400 nan 8.190 nan 0.000 0.427 181 Y N 0.011 120.419 120.300 0.180 0.000 2.512 181 Y HA 0.750 5.300 4.550 -0.000 0.000 0.348 181 Y C -0.700 175.291 175.900 0.151 0.000 0.990 181 Y CA -1.365 56.836 58.100 0.169 0.000 1.033 181 Y CB 1.418 39.986 38.460 0.181 0.000 1.259 181 Y HN 0.615 nan 8.280 nan 0.000 0.461 182 D N 2.104 122.687 120.400 0.304 0.000 2.304 182 D HA 0.118 4.758 4.640 -0.000 0.000 0.250 182 D C 1.128 177.630 176.300 0.337 0.000 1.107 182 D CA -0.088 54.032 54.000 0.200 0.000 0.885 182 D CB 2.192 43.092 40.800 0.166 0.000 1.192 182 D HN 0.725 nan 8.370 nan 0.000 0.436 183 V N 1.900 121.961 119.914 0.245 0.000 3.305 183 V HA -0.045 4.075 4.120 -0.000 0.000 0.269 183 V C 1.198 177.409 176.094 0.195 0.000 1.157 183 V CA 0.752 63.230 62.300 0.297 0.000 1.157 183 V CB -0.489 31.466 31.823 0.220 0.000 0.772 183 V HN 0.414 nan 8.190 nan 0.000 0.498 184 N N 1.699 120.497 118.700 0.163 0.000 2.392 184 N HA 0.016 4.755 4.740 -0.000 0.000 0.177 184 N C 1.008 176.593 175.510 0.125 0.000 1.066 184 N CA 1.386 54.507 53.050 0.118 0.000 0.895 184 N CB 0.433 38.976 38.487 0.094 0.000 0.988 184 N HN 0.941 nan 8.380 nan 0.000 0.457 185 D N -2.692 117.812 120.400 0.174 0.000 2.335 185 D HA 0.161 4.801 4.640 -0.000 0.000 0.284 185 D C 1.128 177.483 176.300 0.092 0.000 1.096 185 D CA 0.590 54.708 54.000 0.197 0.000 0.844 185 D CB -0.212 40.814 40.800 0.376 0.000 1.454 185 D HN -0.003 nan 8.370 nan 0.000 0.526 186 G N -0.099 108.777 108.800 0.126 0.000 2.148 186 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 186 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 186 G C -0.243 174.594 174.900 -0.104 0.000 0.981 186 G CA 0.072 45.134 45.100 -0.063 0.000 0.670 186 G HN 0.300 nan 8.290 nan 0.000 0.528 187 F N 0.577 120.561 119.950 0.056 0.000 2.472 187 F HA 0.499 5.026 4.527 -0.000 0.000 0.364 187 F C 1.310 177.158 175.800 0.080 0.000 1.090 187 F CA -0.526 57.491 58.000 0.028 0.000 1.188 187 F CB 0.795 39.802 39.000 0.012 0.000 1.105 187 F HN -0.041 nan 8.300 nan 0.000 0.536 188 L N 4.966 126.289 121.223 0.166 0.000 2.361 188 L HA 0.258 4.598 4.340 -0.000 0.000 0.278 188 L C -0.483 176.404 176.870 0.028 0.000 1.113 188 L CA -0.414 54.505 54.840 0.131 0.000 0.849 188 L CB 0.388 42.431 42.059 -0.026 0.000 1.155 188 L HN 0.286 nan 8.230 nan 0.000 0.452 189 V N 2.658 122.629 119.914 0.095 0.000 2.384 189 V HA 0.173 4.292 4.120 -0.000 0.000 0.287 189 V C 0.001 176.129 176.094 0.056 0.000 1.020 189 V CA -0.802 61.518 62.300 0.035 0.000 0.850 189 V CB 1.736 33.600 31.823 0.069 0.000 0.987 189 V HN 0.601 nan 8.190 nan 0.000 0.436 190 D N 3.791 124.176 120.400 -0.026 0.000 2.425 190 D HA 0.073 4.713 4.640 -0.000 0.000 0.247 190 D C 0.784 177.187 176.300 0.171 0.000 1.147 190 D CA 0.080 54.169 54.000 0.147 0.000 0.879 190 D CB 1.478 42.328 40.800 0.084 0.000 1.179 190 D HN 0.432 nan 8.370 nan 0.000 0.456 191 Q N 2.426 122.365 119.800 0.232 0.000 2.403 191 Q HA 0.169 4.509 4.340 -0.000 0.000 0.203 191 Q C 1.354 177.411 176.000 0.095 0.000 0.932 191 Q CA 0.681 56.559 55.803 0.125 0.000 0.945 191 Q CB 0.797 29.599 28.738 0.106 0.000 1.045 191 Q HN 0.845 nan 8.270 nan 0.000 0.511 192 G N -0.318 108.561 108.800 0.131 0.000 2.313 192 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.215 192 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.215 192 G C 0.155 175.118 174.900 0.105 0.000 1.023 192 G CA 0.044 45.200 45.100 0.094 0.000 0.626 192 G HN 0.199 nan 8.290 nan 0.000 0.503 193 V N 3.022 123.010 119.914 0.123 0.000 2.427 193 V HA 0.706 4.826 4.120 -0.000 0.000 0.268 193 V C 0.377 176.543 176.094 0.119 0.000 1.046 193 V CA 0.285 62.666 62.300 0.136 0.000 0.970 193 V CB 1.380 33.313 31.823 0.183 0.000 1.001 193 V HN 0.461 nan 8.190 nan 0.000 0.476 194 M N 5.195 124.849 119.600 0.089 0.000 2.213 194 M HA 0.744 5.224 4.480 -0.000 0.000 0.286 194 M C -0.914 175.389 176.300 0.005 0.000 1.008 194 M CA -0.435 54.875 55.300 0.016 0.000 0.937 194 M CB 1.800 34.447 32.600 0.080 0.000 1.600 194 M HN 0.687 nan 8.290 nan 0.000 0.450 195 A N 2.932 125.743 122.820 -0.016 0.000 2.414 195 A HA 0.817 5.137 4.320 -0.000 0.000 0.306 195 A C 0.255 177.855 177.584 0.027 0.000 1.054 195 A CA -0.181 51.864 52.037 0.013 0.000 0.724 195 A CB 1.094 20.176 19.000 0.138 0.000 1.267 195 A HN 0.890 nan 8.150 nan 0.000 0.418 196 T N -2.364 112.071 114.554 -0.197 0.000 3.087 196 T HA 0.498 4.848 4.350 -0.000 0.000 0.283 196 T C 0.268 174.382 174.700 -0.977 0.000 0.956 196 T CA 0.626 62.592 62.100 -0.224 0.000 0.894 196 T CB -0.828 67.979 68.868 -0.102 0.000 1.160 196 T HN 1.899 nan 8.240 nan 0.000 0.532 197 S N -0.300 114.482 115.700 -1.529 0.000 2.636 197 S HA 0.594 5.064 4.470 -0.000 0.000 0.266 197 S C 0.211 174.006 174.600 -1.342 0.000 1.147 197 S CA -0.883 56.233 58.200 -1.807 0.000 0.815 197 S CB 2.004 64.753 63.200 -0.752 0.000 1.119 197 S HN 0.043 nan 8.310 nan 0.000 0.470 198 R N 0.848 120.966 120.500 -0.637 0.000 2.092 198 R HA 0.144 4.484 4.340 -0.000 0.000 0.231 198 R C 1.904 178.150 176.300 -0.091 0.000 1.119 198 R CA 2.167 58.194 56.100 -0.122 0.000 0.970 198 R CB -0.810 29.534 30.300 0.074 0.000 0.864 198 R HN 0.831 nan 8.270 nan 0.000 0.440 199 E N -0.882 119.238 120.200 -0.134 0.000 2.047 199 E HA -0.146 4.203 4.350 -0.000 0.000 0.191 199 E C 1.400 177.966 176.600 -0.056 0.000 0.987 199 E CA 1.846 58.206 56.400 -0.067 0.000 0.799 199 E CB 0.003 29.658 29.700 -0.074 0.000 0.752 199 E HN 0.600 nan 8.360 nan 0.000 0.449 200 T N -0.341 114.139 114.554 -0.124 0.000 2.915 200 T HA -0.144 4.205 4.350 -0.000 0.000 0.269 200 T C 1.877 176.572 174.700 -0.009 0.000 1.071 200 T CA 0.772 62.826 62.100 -0.077 0.000 1.132 200 T CB -0.177 68.617 68.868 -0.123 0.000 0.878 200 T HN 0.071 nan 8.240 nan 0.000 0.479 201 L N 1.176 122.394 121.223 -0.007 0.000 2.005 201 L HA 0.026 4.366 4.340 -0.000 0.000 0.207 201 L C 2.631 179.641 176.870 0.234 0.000 1.072 201 L CA 1.829 56.753 54.840 0.141 0.000 0.744 201 L CB -0.745 41.431 42.059 0.196 0.000 0.895 201 L HN 0.055 nan 8.230 nan 0.000 0.433 202 E N 0.016 120.338 120.200 0.204 0.000 2.038 202 E HA -0.213 4.136 4.350 -0.000 0.000 0.195 202 E C 2.267 178.975 176.600 0.180 0.000 1.000 202 E CA 1.612 58.157 56.400 0.241 0.000 0.803 202 E CB -0.343 29.457 29.700 0.166 0.000 0.750 202 E HN 0.420 nan 8.360 nan 0.000 0.448 203 I N 1.332 121.964 120.570 0.103 0.000 2.142 203 I HA -0.252 3.917 4.170 -0.000 0.000 0.240 203 I C 2.595 178.746 176.117 0.058 0.000 1.078 203 I CA 1.656 62.993 61.300 0.062 0.000 1.343 203 I CB -1.773 36.245 38.000 0.030 0.000 1.046 203 I HN 0.069 nan 8.210 nan 0.000 0.405 204 S N 0.328 116.072 115.700 0.075 0.000 2.399 204 S HA -0.258 4.212 4.470 -0.000 0.000 0.231 204 S C 2.167 176.813 174.600 0.076 0.000 1.022 204 S CA 0.996 59.237 58.200 0.068 0.000 0.983 204 S CB -1.197 62.051 63.200 0.079 0.000 0.803 204 S HN 0.495 nan 8.310 nan 0.000 0.480 205 Y N 2.713 123.012 120.300 -0.001 0.000 2.163 205 Y HA 0.031 4.581 4.550 -0.000 0.000 0.288 205 Y C 2.491 178.335 175.900 -0.093 0.000 1.136 205 Y CA 1.469 59.527 58.100 -0.070 0.000 1.147 205 Y CB -0.404 37.940 38.460 -0.192 0.000 0.987 205 Y HN 0.115 nan 8.280 nan 0.000 0.509 206 R N 0.080 120.480 120.500 -0.166 0.000 2.073 206 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 206 R C 1.961 178.148 176.300 -0.189 0.000 1.134 206 R CA 1.567 57.534 56.100 -0.221 0.000 0.952 206 R CB -0.431 29.841 30.300 -0.047 0.000 0.850 206 R HN 0.368 nan 8.270 nan 0.000 0.433 207 N N 0.762 119.402 118.700 -0.100 0.000 2.104 207 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 207 N C 1.662 177.115 175.510 -0.095 0.000 1.024 207 N CA 1.644 54.651 53.050 -0.072 0.000 0.853 207 N CB -0.464 38.005 38.487 -0.029 0.000 1.008 207 N HN 0.238 nan 8.380 nan 0.000 0.424 208 A N 1.359 124.111 122.820 -0.114 0.000 1.902 208 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 208 A C 2.091 179.579 177.584 -0.161 0.000 1.181 208 A CA 0.964 52.937 52.037 -0.107 0.000 0.623 208 A CB -0.468 18.488 19.000 -0.073 0.000 0.818 208 A HN 0.116 nan 8.150 nan 0.000 0.443 209 I N 0.133 120.534 120.570 -0.282 0.000 2.226 209 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 209 I C 2.936 178.969 176.117 -0.140 0.000 1.100 209 I CA 1.371 62.521 61.300 -0.250 0.000 1.374 209 I CB -1.701 36.082 38.000 -0.361 0.000 1.057 209 I HN 0.367 nan 8.210 nan 0.000 0.413 210 A N 0.845 123.587 122.820 -0.130 0.000 1.883 210 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 210 A C 2.471 180.016 177.584 -0.065 0.000 1.186 210 A CA 1.354 53.343 52.037 -0.080 0.000 0.624 210 A CB -0.466 18.493 19.000 -0.069 0.000 0.822 210 A HN 0.259 nan 8.150 nan 0.000 0.444 211 R N -0.704 119.756 120.500 -0.066 0.000 2.073 211 R HA -0.038 4.302 4.340 -0.000 0.000 0.234 211 R C 1.986 178.253 176.300 -0.055 0.000 1.134 211 R CA 1.019 57.089 56.100 -0.051 0.000 0.952 211 R CB -0.800 29.474 30.300 -0.042 0.000 0.850 211 R HN 0.432 nan 8.270 nan 0.000 0.433 212 L N 0.932 122.115 121.223 -0.068 0.000 2.261 212 L HA -0.091 4.249 4.340 -0.000 0.000 0.216 212 L C 1.800 178.630 176.870 -0.067 0.000 1.114 212 L CA 1.470 56.267 54.840 -0.072 0.000 0.777 212 L CB -0.919 41.081 42.059 -0.098 0.000 0.910 212 L HN 0.096 nan 8.230 nan 0.000 0.440 213 S N -0.751 114.912 115.700 -0.061 0.000 2.603 213 S HA 0.188 4.658 4.470 -0.000 0.000 0.220 213 S C 0.951 175.517 174.600 -0.057 0.000 0.967 213 S CA -0.098 58.069 58.200 -0.054 0.000 0.920 213 S CB 0.023 63.198 63.200 -0.041 0.000 0.773 213 S HN 0.215 nan 8.310 nan 0.000 0.529 214 I N 2.706 123.245 120.570 -0.051 0.000 2.312 214 I HA 0.237 4.407 4.170 -0.000 0.000 0.291 214 I C -0.074 176.015 176.117 -0.046 0.000 1.031 214 I CA -0.162 61.110 61.300 -0.046 0.000 1.293 214 I CB 0.641 38.617 38.000 -0.039 0.000 1.403 214 I HN 0.036 nan 8.210 nan 0.000 0.484 215 L N 0.000 121.195 121.223 -0.047 0.000 2.949 215 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 215 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 215 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502