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 2a8c_1_A 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 RLSILDEENI L 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 0.036 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 D N 0.492 120.907 120.400 0.025 0.000 2.120 2 D HA 0.060 4.700 4.640 0.001 0.000 0.202 2 D C 0.976 177.293 176.300 0.027 0.000 0.972 2 D CA 2.111 56.126 54.000 0.025 0.000 0.837 2 D CB 0.277 41.087 40.800 0.016 0.000 0.989 2 D HN 0.608 nan 8.370 nan 0.000 0.469 3 K N 0.070 120.480 120.400 0.016 0.000 2.097 3 K HA -0.058 4.262 4.320 0.001 0.000 0.206 3 K C 2.047 178.649 176.600 0.004 0.000 1.049 3 K CA 0.671 56.960 56.287 0.004 0.000 0.933 3 K CB 0.146 32.641 32.500 -0.008 0.000 0.717 3 K HN 0.243 nan 8.250 nan 0.000 0.442 4 I N 1.438 122.024 120.570 0.026 0.000 2.286 4 I HA -0.189 3.982 4.170 0.001 0.000 0.245 4 I C 2.297 178.496 176.117 0.137 0.000 1.104 4 I CA 1.149 62.474 61.300 0.042 0.000 1.397 4 I CB -0.712 37.343 38.000 0.093 0.000 1.072 4 I HN 0.099 nan 8.210 nan 0.000 0.417 5 K N 1.056 121.548 120.400 0.153 0.000 2.097 5 K HA -0.220 4.101 4.320 0.001 0.000 0.206 5 K C 2.050 178.743 176.600 0.154 0.000 1.049 5 K CA 1.360 57.764 56.287 0.194 0.000 0.933 5 K CB -0.211 32.351 32.500 0.104 0.000 0.717 5 K HN 0.234 nan 8.250 nan 0.000 0.442 6 Q N 0.542 120.391 119.800 0.081 0.000 2.124 6 Q HA -0.084 4.257 4.340 0.001 0.000 0.202 6 Q C 1.976 177.999 176.000 0.037 0.000 0.977 6 Q CA 1.281 57.116 55.803 0.054 0.000 0.850 6 Q CB -0.255 28.497 28.738 0.024 0.000 0.901 6 Q HN 0.167 nan 8.270 nan 0.000 0.429 7 L N -0.763 120.449 121.223 -0.018 0.000 2.017 7 L HA -0.091 4.250 4.340 0.001 0.000 0.208 7 L C 1.966 178.773 176.870 -0.106 0.000 1.073 7 L CA 1.533 56.302 54.840 -0.118 0.000 0.745 7 L CB -0.735 41.171 42.059 -0.255 0.000 0.894 7 L HN 0.237 nan 8.230 nan 0.000 0.432 8 F N -0.579 119.391 119.950 0.034 0.000 2.171 8 F HA -0.227 4.300 4.527 0.000 0.000 0.300 8 F C 2.430 178.288 175.800 0.097 0.000 1.090 8 F CA 1.193 59.228 58.000 0.058 0.000 1.293 8 F CB -1.015 38.005 39.000 0.033 0.000 1.013 8 F HN 0.079 nan 8.300 nan 0.000 0.486 9 A N 0.058 123.026 122.820 0.246 0.000 1.930 9 A HA -0.184 4.136 4.320 0.001 0.000 0.217 9 A C 2.102 179.807 177.584 0.201 0.000 1.175 9 A CA 1.849 54.008 52.037 0.205 0.000 0.627 9 A CB -0.714 18.366 19.000 0.135 0.000 0.815 9 A HN 0.332 nan 8.150 nan 0.000 0.443 10 N N 0.436 119.216 118.700 0.133 0.000 2.084 10 N HA -0.160 4.580 4.740 0.001 0.000 0.190 10 N C 1.688 177.302 175.510 0.174 0.000 1.030 10 N CA 1.374 54.490 53.050 0.111 0.000 0.849 10 N CB -0.730 37.773 38.487 0.027 0.000 1.012 10 N HN 0.714 nan 8.380 nan 0.000 0.423 11 N N -0.243 118.557 118.700 0.166 0.000 2.104 11 N HA -0.226 4.514 4.740 0.001 0.000 0.190 11 N C 1.738 177.467 175.510 0.365 0.000 1.024 11 N CA 0.970 54.171 53.050 0.251 0.000 0.853 11 N CB -0.180 38.414 38.487 0.177 0.000 1.008 11 N HN 0.231 nan 8.380 nan 0.000 0.424 12 Y N 1.603 122.027 120.300 0.207 0.000 2.163 12 Y HA -0.150 4.400 4.550 0.000 0.000 0.288 12 Y C 3.050 179.025 175.900 0.125 0.000 1.136 12 Y CA 1.988 60.182 58.100 0.157 0.000 1.147 12 Y CB -0.932 37.600 38.460 0.120 0.000 0.987 12 Y HN 0.062 nan 8.280 nan 0.000 0.509 13 S N -0.427 115.361 115.700 0.146 0.000 2.365 13 S HA -0.306 4.164 4.470 0.001 0.000 0.225 13 S C 1.933 176.532 174.600 -0.002 0.000 1.039 13 S CA 1.879 60.104 58.200 0.042 0.000 1.033 13 S CB -1.030 62.242 63.200 0.121 0.000 0.887 13 S HN 0.719 nan 8.310 nan 0.000 0.447 14 W N 1.948 123.208 121.300 -0.067 0.000 2.355 14 W HA 0.013 4.673 4.660 0.000 0.000 0.309 14 W C 2.409 178.871 176.519 -0.094 0.000 1.206 14 W CA 1.775 59.072 57.345 -0.081 0.000 1.284 14 W CB -0.871 28.550 29.460 -0.066 0.000 1.145 14 W HN 0.334 nan 8.180 nan 0.000 0.502 15 A N -0.463 122.211 122.820 -0.243 0.000 2.067 15 A HA -0.128 4.192 4.320 0.001 0.000 0.217 15 A C 1.826 179.162 177.584 -0.412 0.000 1.156 15 A CA 1.666 53.401 52.037 -0.502 0.000 0.683 15 A CB -0.635 18.333 19.000 -0.054 0.000 0.808 15 A HN 0.434 nan 8.150 nan 0.000 0.455 16 Q N -0.046 119.492 119.800 -0.437 0.000 2.096 16 Q HA -0.018 4.323 4.340 0.001 0.000 0.197 16 Q C 2.099 177.920 176.000 -0.298 0.000 0.964 16 Q CA 1.416 56.962 55.803 -0.428 0.000 0.838 16 Q CB -0.333 28.006 28.738 -0.664 0.000 0.906 16 Q HN 0.620 nan 8.270 nan 0.000 0.444 17 R N -0.731 119.593 120.500 -0.294 0.000 2.261 17 R HA -0.160 4.181 4.340 0.001 0.000 0.236 17 R C 1.227 177.386 176.300 -0.234 0.000 1.141 17 R CA 1.252 57.216 56.100 -0.226 0.000 1.001 17 R CB 0.050 30.224 30.300 -0.209 0.000 0.866 17 R HN 0.285 nan 8.270 nan 0.000 0.468 18 M N 0.091 119.513 119.600 -0.297 0.000 2.240 18 M HA -0.040 4.441 4.480 0.001 0.000 0.257 18 M C 2.141 178.393 176.300 -0.080 0.000 1.107 18 M CA 1.228 56.401 55.300 -0.212 0.000 1.169 18 M CB -1.191 31.267 32.600 -0.237 0.000 1.307 18 M HN 0.003 nan 8.290 nan 0.000 0.447 19 K N 1.526 121.879 120.400 -0.078 0.000 2.034 19 K HA -0.202 4.118 4.320 0.001 0.000 0.214 19 K C 1.015 177.584 176.600 -0.052 0.000 1.051 19 K CA 2.024 58.278 56.287 -0.056 0.000 0.931 19 K CB -0.158 32.283 32.500 -0.099 0.000 0.715 19 K HN 0.543 nan 8.250 nan 0.000 0.446 20 E N -0.048 120.107 120.200 -0.076 0.000 2.303 20 E HA -0.021 4.329 4.350 0.001 0.000 0.211 20 E C 0.175 176.743 176.600 -0.054 0.000 1.223 20 E CA 0.088 56.453 56.400 -0.058 0.000 1.344 20 E CB 0.309 29.972 29.700 -0.062 0.000 1.299 20 E HN 0.338 nan 8.360 nan 0.000 0.441 21 E N 0.996 121.167 120.200 -0.048 0.000 2.798 21 E HA 0.019 4.369 4.350 0.001 0.000 0.170 21 E C -0.553 176.033 176.600 -0.022 0.000 0.912 21 E CA -0.154 56.220 56.400 -0.043 0.000 1.349 21 E CB -0.011 29.648 29.700 -0.068 0.000 1.023 21 E HN 0.247 nan 8.360 nan 0.000 0.475 22 N N 0.660 119.355 118.700 -0.008 0.000 2.677 22 N HA -0.188 4.552 4.740 0.001 0.000 0.249 22 N C -0.913 174.614 175.510 0.029 0.000 1.073 22 N CA 1.305 54.364 53.050 0.014 0.000 0.737 22 N CB -1.059 37.433 38.487 0.008 0.000 0.999 22 N HN 0.084 nan 8.380 nan 0.000 0.543 23 S N -0.196 115.520 115.700 0.026 0.000 2.596 23 S HA 0.047 4.518 4.470 0.001 0.000 0.298 23 S C 1.558 176.206 174.600 0.080 0.000 1.255 23 S CA 0.359 58.577 58.200 0.029 0.000 1.083 23 S CB 0.515 63.699 63.200 -0.027 0.000 0.837 23 S HN 0.480 nan 8.310 nan 0.000 0.499 24 T N 0.879 115.467 114.554 0.056 0.000 3.252 24 T HA -0.006 4.344 4.350 0.001 0.000 0.250 24 T C 1.174 175.889 174.700 0.026 0.000 1.123 24 T CA -0.012 62.121 62.100 0.054 0.000 1.006 24 T CB -0.544 68.339 68.868 0.025 0.000 0.992 24 T HN 0.645 nan 8.240 nan 0.000 0.547 25 Y N 1.735 121.945 120.300 -0.151 0.000 2.081 25 Y HA -0.181 4.369 4.550 0.001 0.000 0.280 25 Y C 1.532 177.242 175.900 -0.317 0.000 1.163 25 Y CA 1.669 59.578 58.100 -0.318 0.000 1.135 25 Y CB -0.494 37.589 38.460 -0.629 0.000 0.970 25 Y HN 0.336 nan 8.280 nan 0.000 0.498 26 F N -0.092 119.959 119.950 0.169 0.000 2.206 26 F HA -0.075 4.452 4.527 0.000 0.000 0.298 26 F C 2.238 178.048 175.800 0.017 0.000 1.090 26 F CA 1.273 59.333 58.000 0.099 0.000 1.323 26 F CB -0.463 38.613 39.000 0.126 0.000 1.028 26 F HN -0.134 nan 8.300 nan 0.000 0.492 27 K N 0.519 121.022 120.400 0.172 0.000 2.097 27 K HA -0.170 4.151 4.320 0.001 0.000 0.206 27 K C 1.697 178.300 176.600 0.005 0.000 1.049 27 K CA 1.600 57.935 56.287 0.081 0.000 0.933 27 K CB -0.302 32.235 32.500 0.061 0.000 0.717 27 K HN 0.379 nan 8.250 nan 0.000 0.442 28 E N 0.776 120.952 120.200 -0.039 0.000 2.285 28 E HA -0.059 4.291 4.350 0.001 0.000 0.194 28 E C 1.938 178.505 176.600 -0.055 0.000 0.997 28 E CA 0.204 56.555 56.400 -0.082 0.000 0.845 28 E CB 0.100 29.754 29.700 -0.077 0.000 0.782 28 E HN 0.229 nan 8.360 nan 0.000 0.491 29 L N 0.584 121.768 121.223 -0.065 0.000 2.027 29 L HA -0.140 4.200 4.340 0.001 0.000 0.206 29 L C 2.452 179.349 176.870 0.046 0.000 1.074 29 L CA 1.038 55.871 54.840 -0.011 0.000 0.745 29 L CB -0.248 41.818 42.059 0.012 0.000 0.898 29 L HN 0.145 nan 8.230 nan 0.000 0.433 30 A N -0.605 122.238 122.820 0.038 0.000 1.933 30 A HA -0.248 4.072 4.320 0.001 0.000 0.218 30 A C 1.893 179.465 177.584 -0.019 0.000 1.175 30 A CA 1.856 53.911 52.037 0.030 0.000 0.628 30 A CB -0.561 18.461 19.000 0.036 0.000 0.814 30 A HN 0.446 nan 8.150 nan 0.000 0.444 31 D N -0.361 119.982 120.400 -0.094 0.000 2.104 31 D HA -0.119 4.521 4.640 0.001 0.000 0.194 31 D C 0.212 176.383 176.300 -0.214 0.000 0.994 31 D CA 1.023 54.904 54.000 -0.197 0.000 0.830 31 D CB -0.405 40.189 40.800 -0.344 0.000 0.959 31 D HN 0.536 nan 8.370 nan 0.000 0.452 32 H N 1.917 120.993 119.070 0.010 0.000 2.970 32 H HA 0.136 4.692 4.556 0.001 0.000 0.226 32 H C 1.287 176.615 175.328 0.001 0.000 1.909 32 H CA 0.032 56.090 56.048 0.018 0.000 1.388 32 H CB -0.016 29.762 29.762 0.026 0.000 1.773 32 H HN 0.325 nan 8.280 nan 0.000 0.559 33 Q N 0.461 120.295 119.800 0.056 0.000 2.096 33 Q HA -0.054 4.287 4.340 0.001 0.000 0.204 33 Q C 0.212 176.218 176.000 0.010 0.000 0.982 33 Q CA 1.081 56.905 55.803 0.034 0.000 0.850 33 Q CB 0.272 29.016 28.738 0.010 0.000 0.901 33 Q HN 0.275 nan 8.270 nan 0.000 0.422 34 T N 2.029 116.553 114.554 -0.050 0.000 2.823 34 T HA 0.394 4.744 4.350 0.001 0.000 0.279 34 T C -2.498 172.037 174.700 -0.276 0.000 0.998 34 T CA -1.538 60.474 62.100 -0.147 0.000 0.994 34 T CB 1.858 70.609 68.868 -0.196 0.000 0.960 34 T HN -0.096 nan 8.240 nan 0.000 0.448 35 P HA 0.369 nan 4.420 nan 0.000 0.274 35 P C -0.113 176.991 177.300 -0.328 0.000 1.237 35 P CA -0.383 62.639 63.100 -0.129 0.000 0.793 35 P CB 0.643 32.410 31.700 0.113 0.000 0.977 36 H N -1.428 117.620 119.070 -0.037 0.000 2.893 36 H HA 0.273 4.829 4.556 0.001 0.000 0.270 36 H C -0.548 174.504 175.328 -0.459 0.000 1.095 36 H CA 0.160 56.011 56.048 -0.328 0.000 1.186 36 H CB 0.073 29.502 29.762 -0.555 0.000 1.562 36 H HN 0.369 nan 8.280 nan 0.000 0.536 37 Y N 0.464 120.931 120.300 0.279 0.000 2.421 37 Y HA 0.300 4.851 4.550 0.001 0.000 0.339 37 Y C -1.039 175.047 175.900 0.310 0.000 0.996 37 Y CA -1.464 56.817 58.100 0.303 0.000 1.046 37 Y CB 1.774 40.423 38.460 0.316 0.000 1.226 37 Y HN -0.117 nan 8.280 nan 0.000 0.445 38 L N 4.332 125.818 121.223 0.438 0.000 2.264 38 L HA 0.433 4.773 4.340 0.001 0.000 0.289 38 L C -1.251 175.859 176.870 0.400 0.000 1.044 38 L CA -0.791 54.300 54.840 0.418 0.000 0.807 38 L CB 0.500 42.743 42.059 0.307 0.000 1.192 38 L HN 0.783 nan 8.230 nan 0.000 0.425 39 W N 8.282 129.695 121.300 0.188 0.000 2.361 39 W HA 0.462 5.122 4.660 0.001 0.000 0.314 39 W C -1.490 175.096 176.519 0.111 0.000 1.041 39 W CA -0.973 56.440 57.345 0.113 0.000 1.241 39 W CB 1.445 30.957 29.460 0.087 0.000 1.279 39 W HN 0.437 nan 8.180 nan 0.000 0.436 40 I N 7.044 127.618 120.570 0.005 0.000 2.337 40 I HA 0.357 4.528 4.170 0.001 0.000 0.285 40 I C 0.719 176.826 176.117 -0.016 0.000 1.041 40 I CA -0.147 61.211 61.300 0.096 0.000 1.199 40 I CB 0.719 38.763 38.000 0.074 0.000 1.370 40 I HN 0.424 nan 8.210 nan 0.000 0.470 41 G N 4.274 113.182 108.800 0.180 0.000 3.108 41 G HA2 0.446 4.407 3.960 0.001 0.000 0.268 41 G HA3 0.446 4.407 3.960 0.001 0.000 0.268 41 G C -1.373 173.636 174.900 0.181 0.000 1.361 41 G CA -0.448 44.782 45.100 0.216 0.000 1.047 41 G HN 0.543 nan 8.290 nan 0.000 0.540 42 C N -0.373 119.052 119.300 0.207 0.000 2.370 42 C HA 0.582 5.042 4.460 0.001 0.000 0.354 42 C C 2.116 177.160 174.990 0.090 0.000 1.218 42 C CA -0.163 58.963 59.018 0.181 0.000 2.154 42 C CB 0.900 28.841 27.740 0.335 0.000 2.391 42 C HN 0.653 nan 8.230 nan 0.000 0.540 43 S N 2.328 118.063 115.700 0.058 0.000 2.442 43 S HA -0.122 4.348 4.470 0.001 0.000 0.236 43 S C 1.350 175.953 174.600 0.005 0.000 1.007 43 S CA 1.295 59.495 58.200 -0.000 0.000 0.965 43 S CB -0.274 62.907 63.200 -0.031 0.000 0.773 43 S HN 0.836 nan 8.310 nan 0.000 0.504 44 D N 1.576 122.005 120.400 0.048 0.000 2.182 44 D HA -0.047 4.594 4.640 0.001 0.000 0.201 44 D C 0.585 176.844 176.300 -0.068 0.000 0.986 44 D CA 0.650 54.667 54.000 0.027 0.000 0.847 44 D CB -0.388 40.506 40.800 0.158 0.000 0.942 44 D HN 0.185 nan 8.370 nan 0.000 0.467 45 S N 0.709 116.345 115.700 -0.107 0.000 3.280 45 S HA -0.231 4.240 4.470 0.001 0.000 0.349 45 S C 1.246 175.795 174.600 -0.085 0.000 0.936 45 S CA 0.062 58.211 58.200 -0.086 0.000 1.301 45 S CB -0.397 62.769 63.200 -0.058 0.000 0.907 45 S HN 0.253 nan 8.310 nan 0.000 0.516 46 R N 0.260 120.693 120.500 -0.112 0.000 2.082 46 R HA -0.039 4.302 4.340 0.001 0.000 0.234 46 R C 0.954 177.247 176.300 -0.012 0.000 1.136 46 R CA 1.220 57.314 56.100 -0.010 0.000 0.935 46 R CB -0.492 29.868 30.300 0.100 0.000 0.842 46 R HN 0.467 nan 8.270 nan 0.000 0.430 47 V N 2.815 122.717 119.914 -0.020 0.000 2.487 47 V HA 0.270 4.391 4.120 0.001 0.000 0.298 47 V C -2.262 173.725 176.094 -0.179 0.000 1.028 47 V CA -2.157 60.056 62.300 -0.145 0.000 0.860 47 V CB 1.877 33.530 31.823 -0.283 0.000 0.991 47 V HN 0.082 nan 8.190 nan 0.000 0.427 48 P HA 0.072 nan 4.420 nan 0.000 0.267 48 P C 0.681 177.786 177.300 -0.325 0.000 1.201 48 P CA 0.145 63.115 63.100 -0.216 0.000 0.775 48 P CB 0.718 32.299 31.700 -0.199 0.000 0.854 49 A N 2.395 124.927 122.820 -0.480 0.000 2.067 49 A HA -0.163 4.157 4.320 0.001 0.000 0.219 49 A C 1.693 178.886 177.584 -0.652 0.000 1.158 49 A CA 1.420 52.913 52.037 -0.908 0.000 0.661 49 A CB -0.754 17.208 19.000 -1.731 0.000 0.801 49 A HN 0.534 nan 8.150 nan 0.000 0.452 50 E N -0.187 119.761 120.200 -0.419 0.000 2.107 50 E HA -0.072 4.279 4.350 0.001 0.000 0.191 50 E C 1.914 178.373 176.600 -0.235 0.000 0.982 50 E CA 1.264 57.492 56.400 -0.286 0.000 0.809 50 E CB -0.134 29.451 29.700 -0.193 0.000 0.756 50 E HN 0.506 nan 8.360 nan 0.000 0.459 51 K N 0.322 120.581 120.400 -0.235 0.000 2.062 51 K HA 0.058 4.378 4.320 0.001 0.000 0.205 51 K C 1.778 178.246 176.600 -0.220 0.000 1.051 51 K CA 0.684 56.852 56.287 -0.199 0.000 0.941 51 K CB -0.129 32.256 32.500 -0.191 0.000 0.719 51 K HN 0.050 nan 8.250 nan 0.000 0.440 52 L N 0.014 121.075 121.223 -0.270 0.000 2.093 52 L HA -0.136 4.204 4.340 0.001 0.000 0.208 52 L C 2.153 178.911 176.870 -0.186 0.000 1.085 52 L CA 1.769 56.462 54.840 -0.246 0.000 0.755 52 L CB -0.545 41.368 42.059 -0.243 0.000 0.904 52 L HN 0.374 nan 8.230 nan 0.000 0.435 53 T N -5.085 109.339 114.554 -0.217 0.000 3.037 53 T HA -0.006 4.345 4.350 0.001 0.000 0.251 53 T C 0.968 175.572 174.700 -0.161 0.000 1.079 53 T CA 0.182 62.178 62.100 -0.173 0.000 1.067 53 T CB -0.443 68.294 68.868 -0.219 0.000 0.948 53 T HN 0.418 nan 8.240 nan 0.000 0.496 54 N N 0.650 119.251 118.700 -0.164 0.000 2.714 54 N HA -0.142 4.599 4.740 0.001 0.000 0.252 54 N C -0.681 174.760 175.510 -0.115 0.000 1.014 54 N CA -0.230 52.744 53.050 -0.126 0.000 0.735 54 N CB -1.187 37.238 38.487 -0.104 0.000 0.924 54 N HN 0.540 nan 8.380 nan 0.000 0.540 55 L N 0.737 121.877 121.223 -0.140 0.000 2.431 55 L HA 0.327 4.667 4.340 0.001 0.000 0.260 55 L C 0.493 177.286 176.870 -0.128 0.000 1.098 55 L CA -0.756 54.008 54.840 -0.125 0.000 0.800 55 L CB 0.773 42.745 42.059 -0.146 0.000 1.210 55 L HN 0.227 nan 8.230 nan 0.000 0.465 56 E N 2.421 122.521 120.200 -0.167 0.000 2.344 56 E HA 0.125 4.475 4.350 0.001 0.000 0.270 56 E C -2.269 174.169 176.600 -0.269 0.000 1.021 56 E CA -1.511 54.718 56.400 -0.285 0.000 0.887 56 E CB -0.183 29.126 29.700 -0.652 0.000 0.997 56 E HN 0.203 nan 8.360 nan 0.000 0.429 57 P HA -0.060 nan 4.420 nan 0.000 0.264 57 P C 0.638 177.896 177.300 -0.070 0.000 1.183 57 P CA 0.797 63.821 63.100 -0.125 0.000 0.763 57 P CB 0.780 32.358 31.700 -0.202 0.000 0.807 58 G N 2.802 111.601 108.800 -0.002 0.000 2.194 58 G HA2 -0.212 3.749 3.960 0.001 0.000 0.236 58 G HA3 -0.212 3.749 3.960 0.001 0.000 0.236 58 G C 0.929 175.875 174.900 0.076 0.000 0.987 58 G CA -0.139 45.001 45.100 0.067 0.000 0.635 58 G HN 0.508 nan 8.290 nan 0.000 0.520 59 E N -0.242 119.984 120.200 0.044 0.000 2.216 59 E HA 0.160 4.511 4.350 0.001 0.000 0.192 59 E C 1.272 178.049 176.600 0.295 0.000 0.988 59 E CA 0.427 56.929 56.400 0.171 0.000 0.834 59 E CB 0.152 29.963 29.700 0.186 0.000 0.772 59 E HN 0.584 nan 8.360 nan 0.000 0.479 60 L N 1.049 122.390 121.223 0.197 0.000 2.295 60 L HA 0.301 4.641 4.340 0.001 0.000 0.285 60 L C -0.411 176.628 176.870 0.280 0.000 1.035 60 L CA -0.760 54.222 54.840 0.236 0.000 0.806 60 L CB 0.878 42.965 42.059 0.047 0.000 1.214 60 L HN -0.126 nan 8.230 nan 0.000 0.426 61 F N 3.963 124.022 119.950 0.181 0.000 2.411 61 F HA 0.571 5.099 4.527 0.001 0.000 0.352 61 F C -0.431 175.496 175.800 0.212 0.000 1.123 61 F CA -0.621 57.478 58.000 0.164 0.000 1.044 61 F CB 1.354 40.444 39.000 0.150 0.000 1.135 61 F HN -0.003 nan 8.300 nan 0.000 0.461 62 V N 5.611 125.433 119.914 -0.153 0.000 2.604 62 V HA 0.339 4.459 4.120 0.001 0.000 0.305 62 V C -1.201 174.880 176.094 -0.020 0.000 1.043 62 V CA -0.815 61.491 62.300 0.009 0.000 0.888 62 V CB 1.706 33.528 31.823 -0.001 0.000 0.995 62 V HN 0.764 nan 8.190 nan 0.000 0.429 63 H N 4.234 123.330 119.070 0.043 0.000 2.589 63 H HA 0.736 5.292 4.556 0.001 0.000 0.351 63 H C -0.636 174.750 175.328 0.096 0.000 1.074 63 H CA -0.630 55.438 56.048 0.032 0.000 1.203 63 H CB 1.359 31.153 29.762 0.054 0.000 1.558 63 H HN 0.597 nan 8.280 nan 0.000 0.522 64 R N 3.709 123.838 120.500 -0.620 0.000 2.532 64 R HA 0.321 4.661 4.340 0.001 0.000 0.297 64 R C -1.086 174.953 176.300 -0.436 0.000 0.984 64 R CA -1.016 54.879 56.100 -0.340 0.000 0.884 64 R CB 1.433 31.657 30.300 -0.128 0.000 1.182 64 R HN 0.890 nan 8.270 nan 0.000 0.442 65 N N -0.997 117.609 118.700 -0.157 0.000 2.697 65 N HA 0.229 4.969 4.740 0.001 0.000 0.272 65 N C -1.034 174.537 175.510 0.102 0.000 1.381 65 N CA -0.897 52.135 53.050 -0.029 0.000 0.797 65 N CB 0.989 39.619 38.487 0.239 0.000 1.523 65 N HN 0.094 nan 8.380 nan 0.000 0.518 66 V N 0.542 120.509 119.914 0.089 0.000 2.409 66 V HA 0.392 4.512 4.120 0.001 0.000 0.270 66 V C 0.920 177.238 176.094 0.373 0.000 1.019 66 V CA 0.799 63.213 62.300 0.190 0.000 1.066 66 V CB -0.842 31.035 31.823 0.091 0.000 1.021 66 V HN 1.185 nan 8.190 nan 0.000 0.476 67 A N 5.362 128.335 122.820 0.255 0.000 3.095 67 A HA -0.162 4.159 4.320 0.001 0.000 0.248 67 A C 0.819 178.513 177.584 0.184 0.000 1.369 67 A CA 0.467 52.627 52.037 0.204 0.000 0.843 67 A CB -2.155 16.956 19.000 0.184 0.000 1.064 67 A HN 1.871 nan 8.150 nan 0.000 0.636 68 N N -1.229 117.592 118.700 0.201 0.000 2.691 68 N HA -0.242 4.498 4.740 0.001 0.000 0.277 68 N C -0.214 175.376 175.510 0.134 0.000 1.029 68 N CA 1.682 54.832 53.050 0.166 0.000 0.798 68 N CB -1.051 37.505 38.487 0.116 0.000 0.922 68 N HN 0.916 nan 8.380 nan 0.000 0.562 69 Q N -0.045 119.865 119.800 0.183 0.000 2.226 69 Q HA 0.591 4.931 4.340 0.001 0.000 0.256 69 Q C -0.250 175.760 176.000 0.017 0.000 0.962 69 Q CA -0.927 54.902 55.803 0.043 0.000 0.887 69 Q CB 2.297 30.973 28.738 -0.103 0.000 1.282 69 Q HN 0.270 nan 8.270 nan 0.000 0.449 70 V N 3.682 123.537 119.914 -0.099 0.000 2.266 70 V HA 0.290 4.411 4.120 0.001 0.000 0.266 70 V C -0.308 175.632 176.094 -0.256 0.000 1.036 70 V CA -0.320 61.909 62.300 -0.118 0.000 0.828 70 V CB 0.455 32.228 31.823 -0.084 0.000 1.081 70 V HN 0.659 nan 8.190 nan 0.000 0.449 71 I N 3.858 124.218 120.570 -0.349 0.000 2.496 71 I HA 0.205 4.375 4.170 0.001 0.000 0.285 71 I C 1.800 177.725 176.117 -0.320 0.000 1.080 71 I CA -0.370 60.600 61.300 -0.551 0.000 1.404 71 I CB 0.875 38.412 38.000 -0.772 0.000 1.403 71 I HN 0.603 nan 8.210 nan 0.000 0.539 72 H N 3.459 122.396 119.070 -0.222 0.000 2.362 72 H HA -0.170 4.386 4.556 0.001 0.000 0.294 72 H C 1.663 176.918 175.328 -0.123 0.000 1.113 72 H CA 2.119 58.076 56.048 -0.151 0.000 1.253 72 H CB -0.599 29.095 29.762 -0.113 0.000 1.363 72 H HN 0.668 nan 8.280 nan 0.000 0.494 73 T N -1.468 113.097 114.554 0.018 0.000 3.215 73 T HA 0.097 4.447 4.350 0.001 0.000 0.271 73 T C 0.109 174.835 174.700 0.043 0.000 1.012 73 T CA -0.371 61.745 62.100 0.026 0.000 0.899 73 T CB -0.003 68.905 68.868 0.066 0.000 1.089 73 T HN 0.014 nan 8.240 nan 0.000 0.552 74 D N 0.844 121.247 120.400 0.005 0.000 2.374 74 D HA 0.220 4.861 4.640 0.001 0.000 0.240 74 D C 0.608 176.965 176.300 0.096 0.000 1.229 74 D CA -1.185 52.874 54.000 0.097 0.000 0.895 74 D CB -0.109 40.752 40.800 0.103 0.000 1.046 74 D HN 0.171 nan 8.370 nan 0.000 0.498 75 F N 3.587 123.566 119.950 0.048 0.000 2.154 75 F HA -0.247 4.280 4.527 0.001 0.000 0.301 75 F C 2.112 177.922 175.800 0.018 0.000 1.087 75 F CA 1.236 59.253 58.000 0.027 0.000 1.274 75 F CB -0.026 38.992 39.000 0.031 0.000 1.009 75 F HN 0.429 nan 8.300 nan 0.000 0.485 76 N N 0.126 118.980 118.700 0.257 0.000 2.013 76 N HA -0.270 4.470 4.740 0.001 0.000 0.195 76 N C 2.253 177.752 175.510 -0.018 0.000 1.051 76 N CA 1.952 55.097 53.050 0.159 0.000 0.851 76 N CB -1.123 37.475 38.487 0.185 0.000 1.044 76 N HN 0.443 nan 8.380 nan 0.000 0.422 77 C N 0.877 120.108 119.300 -0.115 0.000 2.429 77 C HA 0.037 4.497 4.460 0.001 0.000 0.277 77 C C 2.781 177.655 174.990 -0.193 0.000 1.262 77 C CA 0.203 59.009 59.018 -0.353 0.000 1.733 77 C CB -1.452 26.146 27.740 -0.237 0.000 2.010 77 C HN 0.467 nan 8.230 nan 0.000 0.483 78 L N 0.805 121.942 121.223 -0.143 0.000 2.083 78 L HA -0.076 4.265 4.340 0.001 0.000 0.209 78 L C 2.734 179.514 176.870 -0.149 0.000 1.083 78 L CA 1.926 56.664 54.840 -0.170 0.000 0.752 78 L CB -1.534 40.374 42.059 -0.252 0.000 0.899 78 L HN 0.407 nan 8.230 nan 0.000 0.433 79 S N -0.726 114.902 115.700 -0.119 0.000 2.356 79 S HA -0.133 4.337 4.470 0.001 0.000 0.223 79 S C 2.088 176.733 174.600 0.076 0.000 1.032 79 S CA 1.188 59.376 58.200 -0.021 0.000 1.005 79 S CB -0.092 63.162 63.200 0.090 0.000 0.867 79 S HN 0.247 nan 8.310 nan 0.000 0.449 80 V N 1.493 121.453 119.914 0.078 0.000 2.407 80 V HA -0.139 3.981 4.120 0.001 0.000 0.248 80 V C 2.269 178.502 176.094 0.232 0.000 1.055 80 V CA 1.400 63.839 62.300 0.232 0.000 1.049 80 V CB -0.739 31.158 31.823 0.122 0.000 0.662 80 V HN 0.322 nan 8.190 nan 0.000 0.455 81 V N -0.227 119.729 119.914 0.069 0.000 2.307 81 V HA -0.266 3.854 4.120 0.001 0.000 0.245 81 V C 2.512 178.608 176.094 0.003 0.000 1.045 81 V CA 2.209 64.523 62.300 0.023 0.000 1.024 81 V CB -0.658 31.131 31.823 -0.056 0.000 0.651 81 V HN 0.555 nan 8.190 nan 0.000 0.449 82 Q N -0.710 119.087 119.800 -0.005 0.000 2.119 82 Q HA -0.239 4.101 4.340 0.001 0.000 0.201 82 Q C 2.226 178.252 176.000 0.044 0.000 0.972 82 Q CA 2.020 57.814 55.803 -0.016 0.000 0.847 82 Q CB -0.368 28.348 28.738 -0.036 0.000 0.903 82 Q HN 0.716 nan 8.270 nan 0.000 0.433 83 Y N 0.773 121.054 120.300 -0.031 0.000 2.114 83 Y HA -0.155 4.395 4.550 0.001 0.000 0.284 83 Y C 2.233 178.062 175.900 -0.119 0.000 1.143 83 Y CA 1.979 60.054 58.100 -0.041 0.000 1.135 83 Y CB -0.798 37.682 38.460 0.032 0.000 0.980 83 Y HN 0.156 nan 8.280 nan 0.000 0.499 84 A N -0.802 121.918 122.820 -0.167 0.000 1.940 84 A HA -0.140 4.181 4.320 0.001 0.000 0.219 84 A C 2.371 179.807 177.584 -0.246 0.000 1.176 84 A CA 2.174 54.011 52.037 -0.334 0.000 0.631 84 A CB -1.254 17.707 19.000 -0.064 0.000 0.814 84 A HN 0.359 nan 8.150 nan 0.000 0.446 85 V N 0.037 119.861 119.914 -0.150 0.000 2.331 85 V HA -0.123 3.997 4.120 0.001 0.000 0.242 85 V C 1.999 178.007 176.094 -0.144 0.000 1.034 85 V CA 2.089 64.304 62.300 -0.141 0.000 1.027 85 V CB -0.585 31.157 31.823 -0.135 0.000 0.667 85 V HN 0.472 nan 8.190 nan 0.000 0.457 86 D N -0.407 119.917 120.400 -0.126 0.000 2.213 86 D HA -0.038 4.602 4.640 0.001 0.000 0.205 86 D C 1.942 178.168 176.300 -0.123 0.000 0.961 86 D CA 0.979 54.918 54.000 -0.102 0.000 0.853 86 D CB 0.227 40.990 40.800 -0.061 0.000 0.967 86 D HN 0.329 nan 8.370 nan 0.000 0.496 87 V N 0.310 120.106 119.914 -0.196 0.000 2.690 87 V HA 0.041 4.162 4.120 0.001 0.000 0.240 87 V C 2.257 178.141 176.094 -0.349 0.000 1.078 87 V CA 0.467 62.618 62.300 -0.248 0.000 1.102 87 V CB -0.054 31.604 31.823 -0.275 0.000 0.800 87 V HN 0.085 nan 8.190 nan 0.000 0.479 88 L N -0.285 120.626 121.223 -0.519 0.000 2.492 88 L HA 0.144 4.485 4.340 0.001 0.000 0.223 88 L C 0.980 177.675 176.870 -0.291 0.000 1.132 88 L CA 0.254 54.813 54.840 -0.468 0.000 0.850 88 L CB -0.237 41.417 42.059 -0.673 0.000 0.966 88 L HN 0.259 nan 8.230 nan 0.000 0.454 89 K N 0.381 120.641 120.400 -0.233 0.000 3.069 89 K HA -0.169 4.151 4.320 0.001 0.000 0.267 89 K C 0.032 176.548 176.600 -0.140 0.000 1.082 89 K CA 0.685 56.879 56.287 -0.155 0.000 0.782 89 K CB -2.176 30.254 32.500 -0.117 0.000 1.230 89 K HN 0.332 nan 8.250 nan 0.000 0.488 90 I N 1.111 121.583 120.570 -0.162 0.000 2.692 90 I HA -0.097 4.073 4.170 0.001 0.000 0.284 90 I C 1.512 177.567 176.117 -0.103 0.000 1.159 90 I CA 0.698 61.929 61.300 -0.115 0.000 1.423 90 I CB 0.360 38.308 38.000 -0.087 0.000 1.380 90 I HN 0.125 nan 8.210 nan 0.000 0.580 91 E N 4.311 124.426 120.200 -0.142 0.000 2.538 91 E HA 0.168 4.518 4.350 0.001 0.000 0.207 91 E C -0.805 175.524 176.600 -0.450 0.000 1.002 91 E CA 0.019 56.253 56.400 -0.276 0.000 0.952 91 E CB 0.412 29.901 29.700 -0.351 0.000 1.031 91 E HN 0.462 nan 8.360 nan 0.000 0.476 92 H N 0.162 119.305 119.070 0.122 0.000 2.877 92 H HA 0.396 4.953 4.556 0.001 0.000 0.347 92 H C -0.753 174.715 175.328 0.234 0.000 1.042 92 H CA -0.492 55.707 56.048 0.252 0.000 1.276 92 H CB 1.373 31.345 29.762 0.351 0.000 1.681 92 H HN -0.033 nan 8.280 nan 0.000 0.521 93 I N 4.748 125.503 120.570 0.308 0.000 2.436 93 I HA 0.348 4.518 4.170 0.001 0.000 0.289 93 I C -0.175 175.993 176.117 0.084 0.000 1.010 93 I CA -0.540 60.861 61.300 0.169 0.000 1.098 93 I CB 2.000 40.039 38.000 0.065 0.000 1.266 93 I HN 0.309 nan 8.210 nan 0.000 0.434 94 I N 6.876 127.397 120.570 -0.082 0.000 2.406 94 I HA 0.451 4.622 4.170 0.001 0.000 0.290 94 I C -0.408 175.363 176.117 -0.576 0.000 0.999 94 I CA -0.498 60.509 61.300 -0.488 0.000 1.124 94 I CB 1.955 39.462 38.000 -0.820 0.000 1.289 94 I HN 0.360 nan 8.210 nan 0.000 0.441 95 I N 5.621 125.878 120.570 -0.522 0.000 2.354 95 I HA 0.329 4.499 4.170 0.001 0.000 0.292 95 I C -0.622 175.228 176.117 -0.445 0.000 0.989 95 I CA -0.448 60.620 61.300 -0.386 0.000 1.188 95 I CB 1.733 39.622 38.000 -0.184 0.000 1.342 95 I HN 0.560 nan 8.210 nan 0.000 0.457 96 C N 5.871 124.922 119.300 -0.416 0.000 2.346 96 C HA 0.796 5.257 4.460 0.001 0.000 0.326 96 C C 0.571 175.598 174.990 0.062 0.000 1.224 96 C CA -0.185 58.719 59.018 -0.191 0.000 1.408 96 C CB 0.024 27.569 27.740 -0.325 0.000 2.089 96 C HN 0.957 nan 8.230 nan 0.000 0.456 97 G N 3.241 112.090 108.800 0.081 0.000 2.552 97 G HA2 0.777 4.737 3.960 0.001 0.000 0.318 97 G HA3 0.777 4.737 3.960 0.001 0.000 0.318 97 G C -1.078 173.825 174.900 0.004 0.000 1.240 97 G CA -0.363 44.785 45.100 0.080 0.000 1.002 97 G HN 1.046 nan 8.290 nan 0.000 0.493 98 H N -3.263 115.654 119.070 -0.254 0.000 3.016 98 H HA 0.658 5.214 4.556 0.001 0.000 0.362 98 H C -0.049 175.112 175.328 -0.279 0.000 1.233 98 H CA -0.587 55.115 56.048 -0.576 0.000 1.124 98 H CB 0.979 30.238 29.762 -0.838 0.000 1.850 98 H HN 0.667 nan 8.280 nan 0.000 0.549 99 T N -0.679 113.719 114.554 -0.261 0.000 2.868 99 T HA 0.147 4.497 4.350 0.001 0.000 0.292 99 T C 0.541 175.198 174.700 -0.073 0.000 1.028 99 T CA -0.097 61.920 62.100 -0.138 0.000 1.059 99 T CB 0.394 69.239 68.868 -0.039 0.000 0.991 99 T HN 1.017 nan 8.240 nan 0.000 0.531 100 N N -0.434 118.275 118.700 0.016 0.000 2.696 100 N HA -0.186 4.554 4.740 0.001 0.000 0.256 100 N C -0.571 174.961 175.510 0.037 0.000 1.031 100 N CA 0.558 53.672 53.050 0.107 0.000 0.730 100 N CB -1.630 36.886 38.487 0.048 0.000 0.894 100 N HN 0.955 nan 8.380 nan 0.000 0.544 101 C N 0.807 120.103 119.300 -0.006 0.000 2.325 101 C HA 0.738 5.198 4.460 0.001 0.000 0.347 101 C C 2.172 177.263 174.990 0.169 0.000 1.263 101 C CA 0.038 58.988 59.018 -0.114 0.000 1.806 101 C CB -0.266 27.213 27.740 -0.435 0.000 2.405 101 C HN 0.661 nan 8.230 nan 0.000 0.537 102 G N 4.303 113.175 108.800 0.120 0.000 2.422 102 G HA2 -0.048 3.913 3.960 0.001 0.000 0.218 102 G HA3 -0.048 3.913 3.960 0.001 0.000 0.218 102 G C 1.559 176.542 174.900 0.138 0.000 1.146 102 G CA 1.091 46.245 45.100 0.091 0.000 0.769 102 G HN 1.056 nan 8.290 nan 0.000 0.547 103 G N 1.213 110.094 108.800 0.136 0.000 2.446 103 G HA2 -0.190 3.770 3.960 0.001 0.000 0.217 103 G HA3 -0.190 3.770 3.960 0.001 0.000 0.217 103 G C 1.667 176.635 174.900 0.114 0.000 1.168 103 G CA 0.945 46.129 45.100 0.139 0.000 0.771 103 G HN 0.320 nan 8.290 nan 0.000 0.551 104 I N 0.782 121.390 120.570 0.064 0.000 2.179 104 I HA -0.120 4.051 4.170 0.001 0.000 0.242 104 I C 2.443 178.529 176.117 -0.052 0.000 1.088 104 I CA 1.431 62.711 61.300 -0.034 0.000 1.357 104 I CB -1.441 36.471 38.000 -0.147 0.000 1.051 104 I HN 0.201 nan 8.210 nan 0.000 0.409 105 H N 1.011 120.052 119.070 -0.049 0.000 2.352 105 H HA -0.064 4.492 4.556 0.001 0.000 0.299 105 H C 2.288 177.621 175.328 0.007 0.000 1.097 105 H CA 1.839 57.866 56.048 -0.036 0.000 1.311 105 H CB -0.251 29.497 29.762 -0.023 0.000 1.377 105 H HN 0.356 nan 8.280 nan 0.000 0.504 106 A N 0.668 123.584 122.820 0.160 0.000 1.972 106 A HA -0.077 4.243 4.320 0.001 0.000 0.219 106 A C 2.505 180.162 177.584 0.122 0.000 1.169 106 A CA 1.454 53.566 52.037 0.126 0.000 0.635 106 A CB -0.947 18.123 19.000 0.117 0.000 0.810 106 A HN 0.476 nan 8.150 nan 0.000 0.446 107 A N -0.524 122.363 122.820 0.112 0.000 1.930 107 A HA -0.060 4.261 4.320 0.001 0.000 0.217 107 A C 2.193 179.878 177.584 0.169 0.000 1.175 107 A CA 1.686 53.800 52.037 0.129 0.000 0.627 107 A CB -0.479 18.585 19.000 0.106 0.000 0.815 107 A HN 0.522 nan 8.150 nan 0.000 0.443 108 M N -0.154 119.497 119.600 0.086 0.000 2.419 108 M HA 0.099 4.579 4.480 0.001 0.000 0.264 108 M C 1.223 177.665 176.300 0.237 0.000 1.082 108 M CA 0.408 55.783 55.300 0.124 0.000 1.119 108 M CB -0.370 32.078 32.600 -0.253 0.000 1.398 108 M HN 0.386 nan 8.290 nan 0.000 0.453 109 A N 0.641 123.554 122.820 0.155 0.000 2.445 109 A HA -0.022 4.298 4.320 0.001 0.000 0.242 109 A C 0.631 178.302 177.584 0.146 0.000 1.075 109 A CA -0.027 52.094 52.037 0.140 0.000 0.777 109 A CB 0.168 19.234 19.000 0.110 0.000 1.013 109 A HN 0.253 nan 8.150 nan 0.000 0.493 110 D N 0.382 120.853 120.400 0.118 0.000 2.305 110 D HA 0.017 4.657 4.640 0.001 0.000 0.206 110 D C 0.369 176.711 176.300 0.069 0.000 0.974 110 D CA 0.683 54.737 54.000 0.091 0.000 0.871 110 D CB -0.019 40.824 40.800 0.072 0.000 0.947 110 D HN 0.607 nan 8.370 nan 0.000 0.516 111 K N 0.830 121.271 120.400 0.068 0.000 2.508 111 K HA -0.056 4.265 4.320 0.001 0.000 0.273 111 K C -0.046 176.586 176.600 0.053 0.000 0.964 111 K CA 0.303 56.623 56.287 0.055 0.000 0.948 111 K CB 0.247 32.780 32.500 0.055 0.000 0.917 111 K HN 0.020 nan 8.250 nan 0.000 0.512 112 D N 2.178 122.604 120.400 0.043 0.000 2.396 112 D HA 0.124 4.764 4.640 0.001 0.000 0.225 112 D C 0.124 176.449 176.300 0.041 0.000 1.121 112 D CA -0.229 53.795 54.000 0.040 0.000 0.853 112 D CB 0.383 41.201 40.800 0.030 0.000 1.043 112 D HN 0.380 nan 8.370 nan 0.000 0.500 113 L N 3.164 124.417 121.223 0.049 0.000 2.640 113 L HA 0.445 4.786 4.340 0.001 0.000 0.230 113 L C 1.437 178.333 176.870 0.043 0.000 1.123 113 L CA 0.099 54.967 54.840 0.048 0.000 0.900 113 L CB -0.444 41.651 42.059 0.059 0.000 1.146 113 L HN 0.717 nan 8.230 nan 0.000 0.484 114 G N 0.450 109.276 108.800 0.043 0.000 2.482 114 G HA2 -0.307 3.653 3.960 0.001 0.000 0.214 114 G HA3 -0.307 3.653 3.960 0.001 0.000 0.214 114 G C 0.185 175.117 174.900 0.052 0.000 1.271 114 G CA -0.088 45.036 45.100 0.040 0.000 0.944 114 G HN -0.051 nan 8.290 nan 0.000 0.568 115 L N 0.133 121.385 121.223 0.049 0.000 2.089 115 L HA -0.031 4.310 4.340 0.001 0.000 0.213 115 L C 2.743 179.675 176.870 0.103 0.000 1.079 115 L CA 3.094 57.973 54.840 0.066 0.000 0.758 115 L CB -0.579 41.508 42.059 0.047 0.000 0.891 115 L HN 0.789 nan 8.230 nan 0.000 0.433 116 I N -0.316 120.309 120.570 0.091 0.000 2.423 116 I HA -0.322 3.849 4.170 0.001 0.000 0.254 116 I C 2.021 178.257 176.117 0.198 0.000 1.151 116 I CA 1.519 62.902 61.300 0.139 0.000 1.421 116 I CB -0.546 37.506 38.000 0.087 0.000 1.079 116 I HN 0.414 nan 8.210 nan 0.000 0.431 117 N N 0.523 119.305 118.700 0.137 0.000 2.149 117 N HA -0.203 4.537 4.740 0.001 0.000 0.188 117 N C 1.563 177.147 175.510 0.123 0.000 1.019 117 N CA 1.526 54.648 53.050 0.121 0.000 0.857 117 N CB -0.226 38.309 38.487 0.080 0.000 0.997 117 N HN 0.451 nan 8.380 nan 0.000 0.426 118 N N 0.184 118.962 118.700 0.130 0.000 2.120 118 N HA -0.210 4.530 4.740 0.001 0.000 0.188 118 N C 1.419 177.030 175.510 0.168 0.000 1.024 118 N CA 0.837 53.952 53.050 0.108 0.000 0.852 118 N CB -0.436 38.122 38.487 0.119 0.000 1.003 118 N HN 0.497 nan 8.380 nan 0.000 0.424 119 W N 2.238 123.587 121.300 0.081 0.000 2.358 119 W HA -0.046 4.614 4.660 0.001 0.000 0.303 119 W C 1.430 178.048 176.519 0.165 0.000 1.208 119 W CA 0.711 58.144 57.345 0.146 0.000 1.274 119 W CB -0.154 29.371 29.460 0.108 0.000 1.138 119 W HN 0.013 nan 8.180 nan 0.000 0.515 120 L N 0.686 122.069 121.223 0.266 0.000 2.552 120 L HA -0.146 4.194 4.340 0.001 0.000 0.227 120 L C 2.321 179.227 176.870 0.060 0.000 1.146 120 L CA 0.100 55.036 54.840 0.160 0.000 0.858 120 L CB -0.661 41.517 42.059 0.198 0.000 0.969 120 L HN -0.036 nan 8.230 nan 0.000 0.451 121 L N -0.863 120.345 121.223 -0.024 0.000 2.201 121 L HA -0.199 4.141 4.340 0.001 0.000 0.212 121 L C 2.621 179.389 176.870 -0.170 0.000 1.105 121 L CA 0.780 55.557 54.840 -0.106 0.000 0.775 121 L CB -0.644 41.307 42.059 -0.181 0.000 0.913 121 L HN 0.423 nan 8.230 nan 0.000 0.440 122 H N -0.272 118.740 119.070 -0.095 0.000 2.421 122 H HA -0.101 4.455 4.556 0.001 0.000 0.298 122 H C 2.265 177.569 175.328 -0.040 0.000 1.087 122 H CA 1.193 57.169 56.048 -0.119 0.000 1.330 122 H CB 0.287 29.892 29.762 -0.261 0.000 1.388 122 H HN 0.263 nan 8.280 nan 0.000 0.526 123 I N 0.866 121.488 120.570 0.087 0.000 2.286 123 I HA -0.182 3.988 4.170 0.001 0.000 0.245 123 I C 2.396 178.630 176.117 0.195 0.000 1.104 123 I CA 0.902 62.270 61.300 0.112 0.000 1.397 123 I CB -0.745 37.310 38.000 0.092 0.000 1.072 123 I HN 0.155 nan 8.210 nan 0.000 0.417 124 R N 0.672 121.292 120.500 0.201 0.000 2.120 124 R HA -0.159 4.182 4.340 0.001 0.000 0.234 124 R C 1.792 178.243 176.300 0.251 0.000 1.123 124 R CA 1.233 57.515 56.100 0.303 0.000 0.975 124 R CB -0.230 30.186 30.300 0.195 0.000 0.866 124 R HN 0.370 nan 8.270 nan 0.000 0.446 125 D N 0.770 121.254 120.400 0.140 0.000 2.144 125 D HA -0.108 4.533 4.640 0.001 0.000 0.199 125 D C 1.839 178.281 176.300 0.238 0.000 0.984 125 D CA 1.039 55.114 54.000 0.125 0.000 0.834 125 D CB -0.058 40.769 40.800 0.044 0.000 0.955 125 D HN 0.221 nan 8.370 nan 0.000 0.465 126 I N -0.065 120.652 120.570 0.246 0.000 2.394 126 I HA -0.205 3.965 4.170 0.001 0.000 0.251 126 I C 2.263 178.629 176.117 0.415 0.000 1.136 126 I CA 0.399 61.880 61.300 0.301 0.000 1.425 126 I CB -0.022 38.122 38.000 0.240 0.000 1.079 126 I HN 0.129 nan 8.210 nan 0.000 0.425 127 W N 1.688 123.088 121.300 0.167 0.000 2.354 127 W HA -0.275 4.385 4.660 0.001 0.000 0.315 127 W C 2.387 179.007 176.519 0.168 0.000 1.206 127 W CA 1.222 58.655 57.345 0.148 0.000 1.290 127 W CB -1.089 28.435 29.460 0.106 0.000 1.152 127 W HN 0.164 nan 8.180 nan 0.000 0.489 128 F N 2.045 122.104 119.950 0.181 0.000 2.102 128 F HA -0.198 4.329 4.527 0.001 0.000 0.298 128 F C 2.621 178.448 175.800 0.044 0.000 1.105 128 F CA 3.022 61.026 58.000 0.007 0.000 1.239 128 F CB -0.772 38.195 39.000 -0.055 0.000 0.991 128 F HN -0.122 nan 8.300 nan 0.000 0.474 129 K N -0.864 119.684 120.400 0.247 0.000 2.160 129 K HA -0.223 4.097 4.320 0.001 0.000 0.206 129 K C 1.036 177.484 176.600 -0.255 0.000 1.047 129 K CA 1.807 58.094 56.287 -0.001 0.000 0.930 129 K CB -0.362 32.119 32.500 -0.032 0.000 0.720 129 K HN 0.420 nan 8.250 nan 0.000 0.450 130 H N -1.286 117.850 119.070 0.110 0.000 2.487 130 H HA 0.132 4.689 4.556 0.001 0.000 0.290 130 H C 1.411 176.794 175.328 0.093 0.000 1.081 130 H CA 0.373 56.475 56.048 0.091 0.000 1.116 130 H CB 0.814 30.638 29.762 0.104 0.000 1.560 130 H HN 0.398 nan 8.280 nan 0.000 0.548 131 G N 0.368 109.200 108.800 0.053 0.000 2.469 131 G HA2 -0.322 3.639 3.960 0.001 0.000 0.220 131 G HA3 -0.322 3.639 3.960 0.001 0.000 0.220 131 G C 1.548 176.462 174.900 0.023 0.000 1.136 131 G CA 0.698 45.792 45.100 -0.010 0.000 0.759 131 G HN 0.453 nan 8.290 nan 0.000 0.562 132 H N 0.067 119.099 119.070 -0.063 0.000 2.293 132 H HA 0.007 4.564 4.556 0.001 0.000 0.300 132 H C 2.457 177.793 175.328 0.013 0.000 1.082 132 H CA 1.319 57.344 56.048 -0.037 0.000 1.308 132 H CB -0.242 29.489 29.762 -0.050 0.000 1.375 132 H HN 0.205 nan 8.280 nan 0.000 0.495 133 L N 1.110 122.446 121.223 0.188 0.000 1.970 133 L HA -0.197 4.143 4.340 0.001 0.000 0.212 133 L C 2.599 179.504 176.870 0.059 0.000 1.071 133 L CA 1.518 56.432 54.840 0.123 0.000 0.751 133 L CB -1.050 41.089 42.059 0.133 0.000 0.889 133 L HN 0.312 nan 8.230 nan 0.000 0.432 134 L N -0.059 121.224 121.223 0.101 0.000 2.187 134 L HA -0.157 4.183 4.340 0.001 0.000 0.213 134 L C 2.602 179.522 176.870 0.083 0.000 1.100 134 L CA 1.060 55.959 54.840 0.098 0.000 0.765 134 L CB -0.965 41.217 42.059 0.204 0.000 0.904 134 L HN 0.420 nan 8.230 nan 0.000 0.437 135 G N -0.246 108.579 108.800 0.042 0.000 2.408 135 G HA2 -0.207 3.754 3.960 0.001 0.000 0.217 135 G HA3 -0.207 3.754 3.960 0.001 0.000 0.217 135 G C 1.606 176.473 174.900 -0.055 0.000 1.150 135 G CA 0.259 45.350 45.100 -0.016 0.000 0.776 135 G HN 0.309 nan 8.290 nan 0.000 0.542 136 K N -0.757 119.591 120.400 -0.087 0.000 2.525 136 K HA 0.174 4.495 4.320 0.001 0.000 0.192 136 K C 0.082 176.662 176.600 -0.033 0.000 1.029 136 K CA -0.359 55.884 56.287 -0.074 0.000 1.029 136 K CB 0.089 32.542 32.500 -0.078 0.000 0.814 136 K HN 0.222 nan 8.250 nan 0.000 0.503 137 L N 0.452 121.664 121.223 -0.018 0.000 2.325 137 L HA 0.193 4.533 4.340 0.001 0.000 0.279 137 L C -0.069 176.795 176.870 -0.011 0.000 1.054 137 L CA -0.105 54.725 54.840 -0.016 0.000 0.804 137 L CB 1.686 43.732 42.059 -0.021 0.000 1.200 137 L HN -0.201 nan 8.230 nan 0.000 0.436 138 S N 4.972 120.664 115.700 -0.014 0.000 2.552 138 S HA 0.131 4.601 4.470 0.001 0.000 0.289 138 S C -1.597 172.997 174.600 -0.010 0.000 1.304 138 S CA -0.694 57.501 58.200 -0.009 0.000 1.063 138 S CB 0.606 63.800 63.200 -0.011 0.000 0.848 138 S HN 0.635 nan 8.310 nan 0.000 0.499 139 P HA -0.212 nan 4.420 nan 0.000 0.216 139 P C 1.334 178.621 177.300 -0.022 0.000 1.167 139 P CA 1.363 64.465 63.100 0.003 0.000 0.914 139 P CB -0.085 31.627 31.700 0.020 0.000 0.793 140 E N -0.304 119.888 120.200 -0.015 0.000 2.501 140 E HA -0.200 4.150 4.350 0.001 0.000 0.203 140 E C 1.001 177.579 176.600 -0.037 0.000 1.072 140 E CA 1.261 57.650 56.400 -0.019 0.000 0.885 140 E CB -0.648 29.050 29.700 -0.004 0.000 0.813 140 E HN 0.238 nan 8.360 nan 0.000 0.556 141 K N 0.231 120.601 120.400 -0.051 0.000 2.412 141 K HA 0.230 4.550 4.320 0.001 0.000 0.202 141 K C 1.900 178.437 176.600 -0.104 0.000 1.102 141 K CA -0.126 56.123 56.287 -0.064 0.000 1.027 141 K CB 0.371 32.843 32.500 -0.047 0.000 0.931 141 K HN 0.062 nan 8.250 nan 0.000 0.557 142 R N 1.096 121.522 120.500 -0.123 0.000 2.096 142 R HA -0.114 4.226 4.340 0.001 0.000 0.240 142 R C 2.279 178.409 176.300 -0.284 0.000 1.139 142 R CA 1.767 57.752 56.100 -0.192 0.000 0.952 142 R CB -0.439 29.740 30.300 -0.201 0.000 0.854 142 R HN 0.120 nan 8.270 nan 0.000 0.436 143 A N 1.351 123.986 122.820 -0.309 0.000 1.892 143 A HA -0.248 4.072 4.320 0.001 0.000 0.218 143 A C 1.680 179.086 177.584 -0.297 0.000 1.188 143 A CA 2.064 53.858 52.037 -0.405 0.000 0.631 143 A CB -0.570 18.103 19.000 -0.545 0.000 0.822 143 A HN 0.194 nan 8.150 nan 0.000 0.447 144 D N -1.318 118.963 120.400 -0.199 0.000 2.117 144 D HA -0.135 4.506 4.640 0.001 0.000 0.197 144 D C 1.856 178.072 176.300 -0.141 0.000 0.987 144 D CA 1.684 55.599 54.000 -0.142 0.000 0.829 144 D CB -0.275 40.472 40.800 -0.089 0.000 0.961 144 D HN 0.390 nan 8.370 nan 0.000 0.460 145 M N 0.022 119.534 119.600 -0.146 0.000 2.132 145 M HA -0.057 4.423 4.480 0.001 0.000 0.263 145 M C 1.735 177.936 176.300 -0.164 0.000 1.065 145 M CA 1.046 56.264 55.300 -0.137 0.000 1.122 145 M CB -0.442 32.083 32.600 -0.124 0.000 1.365 145 M HN 0.067 nan 8.290 nan 0.000 0.411 146 L N -0.343 120.751 121.223 -0.215 0.000 2.083 146 L HA -0.115 4.226 4.340 0.001 0.000 0.209 146 L C 1.983 178.753 176.870 -0.168 0.000 1.083 146 L CA 2.079 56.786 54.840 -0.221 0.000 0.752 146 L CB -1.255 40.595 42.059 -0.348 0.000 0.899 146 L HN 0.390 nan 8.230 nan 0.000 0.433 147 T N -0.329 114.118 114.554 -0.177 0.000 2.684 147 T HA -0.214 4.136 4.350 0.001 0.000 0.267 147 T C 1.865 176.503 174.700 -0.103 0.000 1.036 147 T CA 1.925 63.936 62.100 -0.149 0.000 1.148 147 T CB -0.138 68.624 68.868 -0.176 0.000 0.863 147 T HN 0.370 nan 8.240 nan 0.000 0.436 148 K N 0.489 120.830 120.400 -0.097 0.000 2.097 148 K HA 0.096 4.417 4.320 0.001 0.000 0.205 148 K C 2.212 178.775 176.600 -0.061 0.000 1.050 148 K CA 1.006 57.255 56.287 -0.063 0.000 0.938 148 K CB -0.225 32.239 32.500 -0.061 0.000 0.718 148 K HN 0.336 nan 8.250 nan 0.000 0.442 149 I N 1.319 121.828 120.570 -0.103 0.000 2.353 149 I HA -0.230 3.940 4.170 0.001 0.000 0.248 149 I C 2.197 178.295 176.117 -0.031 0.000 1.119 149 I CA 0.761 61.985 61.300 -0.126 0.000 1.417 149 I CB -0.340 37.502 38.000 -0.263 0.000 1.078 149 I HN 0.203 nan 8.210 nan 0.000 0.421 150 N N 1.263 119.948 118.700 -0.026 0.000 2.061 150 N HA -0.178 4.563 4.740 0.001 0.000 0.193 150 N C 1.788 177.315 175.510 0.028 0.000 1.030 150 N CA 1.618 54.675 53.050 0.013 0.000 0.856 150 N CB -0.280 38.200 38.487 -0.013 0.000 1.023 150 N HN 0.063 nan 8.380 nan 0.000 0.424 151 V N 0.678 120.600 119.914 0.012 0.000 2.332 151 V HA -0.249 3.872 4.120 0.001 0.000 0.248 151 V C 2.404 178.532 176.094 0.057 0.000 1.055 151 V CA 1.986 64.299 62.300 0.021 0.000 1.038 151 V CB -1.242 30.591 31.823 0.018 0.000 0.651 151 V HN 0.530 nan 8.190 nan 0.000 0.450 152 A N -0.576 122.293 122.820 0.081 0.000 1.902 152 A HA -0.204 4.117 4.320 0.001 0.000 0.217 152 A C 2.200 179.932 177.584 0.247 0.000 1.181 152 A CA 1.690 53.823 52.037 0.161 0.000 0.623 152 A CB -0.419 18.659 19.000 0.130 0.000 0.818 152 A HN 0.541 nan 8.150 nan 0.000 0.443 153 E N -0.111 120.222 120.200 0.223 0.000 2.077 153 E HA -0.177 4.173 4.350 0.001 0.000 0.193 153 E C 2.203 178.886 176.600 0.137 0.000 0.989 153 E CA 1.128 57.664 56.400 0.226 0.000 0.800 153 E CB -0.364 29.462 29.700 0.211 0.000 0.746 153 E HN 0.601 nan 8.360 nan 0.000 0.452 154 Q N 0.408 120.252 119.800 0.074 0.000 2.084 154 Q HA -0.076 4.265 4.340 0.001 0.000 0.202 154 Q C 2.486 178.500 176.000 0.024 0.000 0.978 154 Q CA 0.745 56.557 55.803 0.015 0.000 0.844 154 Q CB -0.704 28.031 28.738 -0.005 0.000 0.898 154 Q HN 0.178 nan 8.270 nan 0.000 0.426 155 V N 0.372 120.322 119.914 0.059 0.000 2.343 155 V HA -0.245 3.875 4.120 0.001 0.000 0.247 155 V C 2.074 178.238 176.094 0.115 0.000 1.051 155 V CA 1.615 63.953 62.300 0.063 0.000 1.036 155 V CB -0.749 31.124 31.823 0.083 0.000 0.654 155 V HN 0.234 nan 8.190 nan 0.000 0.451 156 Y N 1.903 122.183 120.300 -0.034 0.000 2.181 156 Y HA -0.201 4.349 4.550 0.001 0.000 0.288 156 Y C 2.523 178.377 175.900 -0.077 0.000 1.146 156 Y CA 1.648 59.673 58.100 -0.125 0.000 1.164 156 Y CB -0.512 37.707 38.460 -0.402 0.000 0.982 156 Y HN 0.297 nan 8.280 nan 0.000 0.515 157 N N 0.194 118.872 118.700 -0.037 0.000 2.120 157 N HA -0.179 4.561 4.740 0.001 0.000 0.188 157 N C 1.917 177.379 175.510 -0.080 0.000 1.024 157 N CA 1.421 54.439 53.050 -0.052 0.000 0.852 157 N CB -0.831 37.620 38.487 -0.060 0.000 1.003 157 N HN 0.398 nan 8.380 nan 0.000 0.424 158 L N 0.916 122.095 121.223 -0.073 0.000 2.046 158 L HA 0.015 4.356 4.340 0.001 0.000 0.208 158 L C 2.006 178.783 176.870 -0.155 0.000 1.077 158 L CA 1.847 56.627 54.840 -0.101 0.000 0.747 158 L CB -1.157 40.857 42.059 -0.076 0.000 0.896 158 L HN 0.165 nan 8.230 nan 0.000 0.432 159 G N -1.134 107.601 108.800 -0.109 0.000 2.471 159 G HA2 -0.217 3.743 3.960 0.001 0.000 0.219 159 G HA3 -0.217 3.743 3.960 0.001 0.000 0.219 159 G C 1.657 176.461 174.900 -0.160 0.000 1.125 159 G CA 0.553 45.594 45.100 -0.099 0.000 0.775 159 G HN 0.426 nan 8.290 nan 0.000 0.548 160 R N 0.314 120.684 120.500 -0.217 0.000 2.300 160 R HA 0.120 4.460 4.340 0.001 0.000 0.199 160 R C 1.182 177.360 176.300 -0.204 0.000 0.920 160 R CA 0.452 56.410 56.100 -0.237 0.000 1.046 160 R CB 0.052 30.139 30.300 -0.355 0.000 0.984 160 R HN 0.377 nan 8.270 nan 0.000 0.493 161 T N -1.392 113.046 114.554 -0.194 0.000 2.900 161 T HA -0.023 4.327 4.350 0.001 0.000 0.307 161 T C 1.510 176.098 174.700 -0.186 0.000 1.065 161 T CA -0.039 61.956 62.100 -0.175 0.000 1.105 161 T CB 1.561 70.328 68.868 -0.169 0.000 0.979 161 T HN 0.149 nan 8.240 nan 0.000 0.544 162 S N 1.828 117.434 115.700 -0.157 0.000 2.423 162 S HA -0.079 4.391 4.470 0.001 0.000 0.231 162 S C 1.909 176.416 174.600 -0.154 0.000 1.014 162 S CA 0.561 58.679 58.200 -0.137 0.000 0.965 162 S CB -0.843 62.290 63.200 -0.111 0.000 0.785 162 S HN 0.716 nan 8.310 nan 0.000 0.495 163 I N 1.194 121.660 120.570 -0.174 0.000 2.202 163 I HA -0.108 4.062 4.170 0.001 0.000 0.242 163 I C 2.466 178.429 176.117 -0.257 0.000 1.091 163 I CA 0.984 62.175 61.300 -0.182 0.000 1.368 163 I CB -0.419 37.480 38.000 -0.168 0.000 1.058 163 I HN 0.203 nan 8.210 nan 0.000 0.410 164 V N 0.828 120.529 119.914 -0.355 0.000 2.323 164 V HA -0.242 3.879 4.120 0.001 0.000 0.244 164 V C 2.417 178.097 176.094 -0.689 0.000 1.041 164 V CA 1.709 63.635 62.300 -0.624 0.000 1.025 164 V CB -0.652 30.713 31.823 -0.764 0.000 0.656 164 V HN 0.353 nan 8.190 nan 0.000 0.451 165 K N 0.128 120.287 120.400 -0.402 0.000 2.044 165 K HA -0.186 4.134 4.320 0.001 0.000 0.210 165 K C 2.432 178.998 176.600 -0.057 0.000 1.049 165 K CA 1.918 58.127 56.287 -0.131 0.000 0.927 165 K CB -0.414 32.054 32.500 -0.054 0.000 0.713 165 K HN 0.351 nan 8.250 nan 0.000 0.443 166 S N 0.756 116.395 115.700 -0.102 0.000 2.370 166 S HA -0.179 4.291 4.470 0.001 0.000 0.226 166 S C 2.111 176.682 174.600 -0.049 0.000 1.033 166 S CA 1.254 59.419 58.200 -0.058 0.000 1.011 166 S CB -0.301 62.856 63.200 -0.072 0.000 0.852 166 S HN 0.460 nan 8.310 nan 0.000 0.457 167 A N 1.617 124.360 122.820 -0.128 0.000 1.851 167 A HA -0.159 4.161 4.320 0.001 0.000 0.216 167 A C 1.906 179.514 177.584 0.040 0.000 1.195 167 A CA 1.578 53.553 52.037 -0.104 0.000 0.622 167 A CB -1.062 17.803 19.000 -0.224 0.000 0.831 167 A HN 0.617 nan 8.150 nan 0.000 0.444 168 W N -0.236 121.040 121.300 -0.038 0.000 2.315 168 W HA -0.170 4.490 4.660 0.001 0.000 0.323 168 W C 2.326 178.828 176.519 -0.028 0.000 1.233 168 W CA 1.151 58.477 57.345 -0.033 0.000 1.267 168 W CB -1.365 28.076 29.460 -0.031 0.000 1.160 168 W HN 0.652 nan 8.180 nan 0.000 0.474 169 E N 0.673 121.009 120.200 0.228 0.000 2.136 169 E HA -0.282 4.068 4.350 0.001 0.000 0.202 169 E C 2.022 178.665 176.600 0.071 0.000 1.019 169 E CA 2.539 59.008 56.400 0.115 0.000 0.819 169 E CB -0.221 29.524 29.700 0.075 0.000 0.739 169 E HN 0.342 nan 8.360 nan 0.000 0.458 170 R N -0.987 119.547 120.500 0.057 0.000 2.319 170 R HA 0.152 4.492 4.340 0.001 0.000 0.204 170 R C 1.167 177.490 176.300 0.038 0.000 0.954 170 R CA 0.683 56.803 56.100 0.033 0.000 1.066 170 R CB 0.098 30.405 30.300 0.012 0.000 0.991 170 R HN 0.204 nan 8.270 nan 0.000 0.486 171 G N 0.742 109.581 108.800 0.065 0.000 2.132 171 G HA2 -0.357 3.603 3.960 0.001 0.000 0.234 171 G HA3 -0.357 3.603 3.960 0.001 0.000 0.234 171 G C -0.219 174.718 174.900 0.061 0.000 0.989 171 G CA 0.269 45.403 45.100 0.058 0.000 0.676 171 G HN 0.549 nan 8.290 nan 0.000 0.522 172 Q N 0.282 120.127 119.800 0.075 0.000 2.327 172 Q HA 0.447 4.787 4.340 0.001 0.000 0.254 172 Q C 0.591 176.654 176.000 0.105 0.000 0.952 172 Q CA -0.443 55.393 55.803 0.055 0.000 0.884 172 Q CB 0.433 29.180 28.738 0.015 0.000 1.224 172 Q HN 0.337 nan 8.270 nan 0.000 0.422 173 K N 4.355 124.790 120.400 0.058 0.000 2.338 173 K HA 0.250 4.571 4.320 0.001 0.000 0.290 173 K C -1.596 175.036 176.600 0.054 0.000 1.069 173 K CA -0.303 56.021 56.287 0.063 0.000 0.941 173 K CB 0.203 32.710 32.500 0.013 0.000 1.023 173 K HN 0.448 nan 8.250 nan 0.000 0.477 174 L N 3.723 125.052 121.223 0.177 0.000 2.516 174 L HA 0.354 4.694 4.340 0.001 0.000 0.267 174 L C -1.358 175.701 176.870 0.314 0.000 0.957 174 L CA -0.049 54.881 54.840 0.150 0.000 0.860 174 L CB 1.992 44.077 42.059 0.043 0.000 1.265 174 L HN 0.680 nan 8.230 nan 0.000 0.403 175 S N 5.079 120.873 115.700 0.156 0.000 2.532 175 S HA 0.889 5.359 4.470 0.001 0.000 0.301 175 S C -0.832 173.799 174.600 0.052 0.000 1.083 175 S CA -0.840 57.458 58.200 0.164 0.000 1.025 175 S CB 1.571 64.894 63.200 0.205 0.000 1.056 175 S HN 0.612 nan 8.310 nan 0.000 0.494 176 L N 3.330 124.488 121.223 -0.108 0.000 2.346 176 L HA 0.633 4.974 4.340 0.001 0.000 0.276 176 L C -0.233 176.347 176.870 -0.484 0.000 1.006 176 L CA -0.805 53.938 54.840 -0.162 0.000 0.817 176 L CB 1.441 43.509 42.059 0.015 0.000 1.272 176 L HN 0.727 nan 8.230 nan 0.000 0.421 177 H N 1.199 120.213 119.070 -0.094 0.000 2.821 177 H HA 0.612 5.169 4.556 0.001 0.000 0.373 177 H C -0.546 174.514 175.328 -0.447 0.000 1.165 177 H CA -0.848 55.055 56.048 -0.242 0.000 1.154 177 H CB 2.700 32.186 29.762 -0.460 0.000 1.765 177 H HN 0.745 nan 8.280 nan 0.000 0.549 178 G N 1.552 110.208 108.800 -0.239 0.000 2.760 178 G HA2 0.399 4.359 3.960 0.001 0.000 0.285 178 G HA3 0.399 4.359 3.960 0.001 0.000 0.285 178 G C -1.568 173.362 174.900 0.051 0.000 1.496 178 G CA -0.465 44.529 45.100 -0.177 0.000 1.026 178 G HN 0.306 nan 8.290 nan 0.000 0.536 179 W N 1.190 122.490 121.300 -0.001 0.000 2.929 179 W HA 0.786 5.446 4.660 0.001 0.000 0.345 179 W C -0.807 175.730 176.519 0.029 0.000 1.151 179 W CA -1.307 56.052 57.345 0.025 0.000 1.111 179 W CB 1.962 31.443 29.460 0.035 0.000 1.449 179 W HN 0.343 nan 8.180 nan 0.000 0.572 180 V N 1.582 121.688 119.914 0.320 0.000 2.851 180 V HA 0.357 4.477 4.120 0.001 0.000 0.307 180 V C -1.306 174.925 176.094 0.228 0.000 1.129 180 V CA -0.986 61.420 62.300 0.177 0.000 0.932 180 V CB 2.048 33.910 31.823 0.064 0.000 1.024 180 V HN 0.386 nan 8.190 nan 0.000 0.426 181 Y N 0.922 121.344 120.300 0.204 0.000 2.485 181 Y HA 0.784 5.334 4.550 0.001 0.000 0.345 181 Y C -0.537 175.465 175.900 0.170 0.000 0.998 181 Y CA -1.420 56.791 58.100 0.185 0.000 1.059 181 Y CB 1.374 39.950 38.460 0.193 0.000 1.234 181 Y HN 0.597 nan 8.280 nan 0.000 0.461 182 D N 2.294 122.873 120.400 0.299 0.000 2.264 182 D HA 0.139 4.780 4.640 0.001 0.000 0.250 182 D C 0.721 177.217 176.300 0.327 0.000 1.113 182 D CA -0.249 53.867 54.000 0.194 0.000 0.871 182 D CB 2.048 42.951 40.800 0.171 0.000 1.167 182 D HN 0.722 nan 8.370 nan 0.000 0.447 183 V N 1.962 122.017 119.914 0.236 0.000 3.513 183 V HA 0.127 4.247 4.120 0.001 0.000 0.311 183 V C 0.609 176.810 176.094 0.179 0.000 1.218 183 V CA 0.240 62.711 62.300 0.285 0.000 1.266 183 V CB -0.732 31.230 31.823 0.232 0.000 1.074 183 V HN 0.381 nan 8.190 nan 0.000 0.421 184 N N 1.515 120.317 118.700 0.169 0.000 2.419 184 N HA 0.077 4.818 4.740 0.001 0.000 0.216 184 N C 1.017 176.609 175.510 0.137 0.000 1.118 184 N CA 1.230 54.355 53.050 0.125 0.000 0.850 184 N CB 0.704 39.252 38.487 0.102 0.000 1.292 184 N HN 0.859 nan 8.380 nan 0.000 0.467 185 D N -1.778 118.741 120.400 0.197 0.000 2.498 185 D HA 0.225 4.866 4.640 0.001 0.000 0.223 185 D C 1.107 177.457 176.300 0.084 0.000 1.125 185 D CA 0.530 54.678 54.000 0.246 0.000 0.835 185 D CB 0.066 41.159 40.800 0.488 0.000 1.086 185 D HN 0.072 nan 8.370 nan 0.000 0.510 186 G N -0.181 108.686 108.800 0.112 0.000 2.155 186 G HA2 -0.283 3.677 3.960 0.001 0.000 0.257 186 G HA3 -0.283 3.677 3.960 0.001 0.000 0.257 186 G C -0.208 174.611 174.900 -0.135 0.000 0.983 186 G CA 0.155 45.222 45.100 -0.055 0.000 0.676 186 G HN 0.308 nan 8.290 nan 0.000 0.528 187 F N -0.032 119.967 119.950 0.082 0.000 2.396 187 F HA 0.577 5.105 4.527 0.000 0.000 0.343 187 F C 1.166 177.024 175.800 0.097 0.000 1.104 187 F CA -0.733 57.295 58.000 0.047 0.000 1.161 187 F CB 0.969 39.983 39.000 0.022 0.000 1.146 187 F HN -0.077 nan 8.300 nan 0.000 0.522 188 L N 4.244 125.580 121.223 0.188 0.000 2.278 188 L HA 0.353 4.694 4.340 0.001 0.000 0.287 188 L C -0.723 176.161 176.870 0.023 0.000 1.072 188 L CA -0.615 54.297 54.840 0.120 0.000 0.819 188 L CB 0.657 42.675 42.059 -0.068 0.000 1.176 188 L HN 0.300 nan 8.230 nan 0.000 0.435 189 V N 2.515 122.486 119.914 0.094 0.000 2.328 189 V HA 0.132 4.253 4.120 0.001 0.000 0.278 189 V C 0.084 176.222 176.094 0.074 0.000 1.021 189 V CA -0.789 61.538 62.300 0.045 0.000 0.838 189 V CB 1.436 33.302 31.823 0.072 0.000 0.999 189 V HN 0.603 nan 8.190 nan 0.000 0.447 190 D N 4.313 124.711 120.400 -0.003 0.000 2.450 190 D HA 0.019 4.660 4.640 0.001 0.000 0.247 190 D C 0.957 177.369 176.300 0.186 0.000 1.162 190 D CA 0.187 54.293 54.000 0.176 0.000 0.879 190 D CB 1.339 42.200 40.800 0.102 0.000 1.163 190 D HN 0.455 nan 8.370 nan 0.000 0.472 191 Q N 2.745 122.689 119.800 0.240 0.000 2.425 191 Q HA 0.145 4.485 4.340 0.001 0.000 0.204 191 Q C 1.425 177.484 176.000 0.100 0.000 0.933 191 Q CA 0.767 56.649 55.803 0.131 0.000 0.939 191 Q CB 0.757 29.561 28.738 0.109 0.000 1.044 191 Q HN 0.847 nan 8.270 nan 0.000 0.513 192 G N -0.231 108.652 108.800 0.138 0.000 2.284 192 G HA2 -0.238 3.723 3.960 0.001 0.000 0.216 192 G HA3 -0.238 3.723 3.960 0.001 0.000 0.216 192 G C 0.150 175.114 174.900 0.106 0.000 1.009 192 G CA 0.032 45.191 45.100 0.099 0.000 0.625 192 G HN 0.193 nan 8.290 nan 0.000 0.501 193 V N 2.954 122.943 119.914 0.124 0.000 2.372 193 V HA 0.686 4.807 4.120 0.001 0.000 0.261 193 V C 0.395 176.561 176.094 0.120 0.000 1.055 193 V CA 0.265 62.644 62.300 0.132 0.000 0.930 193 V CB 1.325 33.249 31.823 0.170 0.000 1.031 193 V HN 0.436 nan 8.190 nan 0.000 0.479 194 M N 5.338 124.997 119.600 0.098 0.000 2.124 194 M HA 0.696 5.176 4.480 0.001 0.000 0.280 194 M C -0.788 175.524 176.300 0.019 0.000 0.954 194 M CA -0.311 55.015 55.300 0.045 0.000 0.958 194 M CB 1.660 34.336 32.600 0.127 0.000 1.611 194 M HN 0.661 nan 8.290 nan 0.000 0.449 195 A N 3.038 125.861 122.820 0.004 0.000 2.365 195 A HA 0.815 5.135 4.320 0.001 0.000 0.318 195 A C 0.413 178.011 177.584 0.023 0.000 1.091 195 A CA -0.295 51.755 52.037 0.021 0.000 0.763 195 A CB 1.007 20.092 19.000 0.142 0.000 1.248 195 A HN 0.848 nan 8.150 nan 0.000 0.442 196 T N -2.334 112.101 114.554 -0.198 0.000 3.058 196 T HA 0.475 4.826 4.350 0.001 0.000 0.278 196 T C 0.304 174.401 174.700 -1.005 0.000 0.974 196 T CA 0.609 62.563 62.100 -0.243 0.000 0.893 196 T CB -0.761 68.028 68.868 -0.132 0.000 1.138 196 T HN 1.804 nan 8.240 nan 0.000 0.529 197 S N -0.351 114.465 115.700 -1.473 0.000 2.636 197 S HA 0.593 5.063 4.470 0.001 0.000 0.266 197 S C 0.309 174.112 174.600 -1.328 0.000 1.147 197 S CA -0.869 56.236 58.200 -1.825 0.000 0.815 197 S CB 2.117 64.852 63.200 -0.775 0.000 1.119 197 S HN 0.048 nan 8.310 nan 0.000 0.470 198 R N 1.125 121.221 120.500 -0.674 0.000 2.073 198 R HA -0.034 4.306 4.340 0.001 0.000 0.234 198 R C 2.058 178.308 176.300 -0.083 0.000 1.134 198 R CA 2.484 58.515 56.100 -0.114 0.000 0.952 198 R CB -0.842 29.491 30.300 0.056 0.000 0.850 198 R HN 0.874 nan 8.270 nan 0.000 0.433 199 E N -0.907 119.217 120.200 -0.127 0.000 2.072 199 E HA -0.139 4.211 4.350 0.001 0.000 0.191 199 E C 1.420 177.984 176.600 -0.061 0.000 0.985 199 E CA 1.800 58.163 56.400 -0.063 0.000 0.801 199 E CB -0.106 29.555 29.700 -0.066 0.000 0.750 199 E HN 0.569 nan 8.360 nan 0.000 0.452 200 T N -0.355 114.118 114.554 -0.134 0.000 2.915 200 T HA -0.152 4.198 4.350 0.001 0.000 0.269 200 T C 1.852 176.542 174.700 -0.016 0.000 1.071 200 T CA 0.945 62.992 62.100 -0.087 0.000 1.132 200 T CB -0.238 68.549 68.868 -0.135 0.000 0.878 200 T HN 0.153 nan 8.240 nan 0.000 0.479 201 L N 1.120 122.338 121.223 -0.008 0.000 2.027 201 L HA 0.029 4.370 4.340 0.001 0.000 0.206 201 L C 2.594 179.597 176.870 0.222 0.000 1.074 201 L CA 1.799 56.729 54.840 0.151 0.000 0.745 201 L CB -0.640 41.562 42.059 0.240 0.000 0.898 201 L HN 0.034 nan 8.230 nan 0.000 0.433 202 E N 0.039 120.354 120.200 0.191 0.000 2.031 202 E HA -0.192 4.158 4.350 0.001 0.000 0.193 202 E C 2.285 178.970 176.600 0.140 0.000 0.994 202 E CA 1.500 58.023 56.400 0.205 0.000 0.800 202 E CB -0.349 29.442 29.700 0.153 0.000 0.752 202 E HN 0.428 nan 8.360 nan 0.000 0.447 203 I N 1.451 122.069 120.570 0.080 0.000 2.179 203 I HA -0.229 3.941 4.170 0.001 0.000 0.242 203 I C 2.600 178.741 176.117 0.040 0.000 1.088 203 I CA 1.534 62.860 61.300 0.044 0.000 1.357 203 I CB -1.680 36.332 38.000 0.019 0.000 1.051 203 I HN 0.064 nan 8.210 nan 0.000 0.409 204 S N 0.444 116.180 115.700 0.060 0.000 2.402 204 S HA -0.251 4.219 4.470 0.001 0.000 0.229 204 S C 2.203 176.840 174.600 0.061 0.000 1.021 204 S CA 0.882 59.116 58.200 0.058 0.000 0.974 204 S CB -1.127 62.117 63.200 0.074 0.000 0.800 204 S HN 0.476 nan 8.310 nan 0.000 0.484 205 Y N 2.675 122.955 120.300 -0.032 0.000 2.114 205 Y HA -0.006 4.544 4.550 0.001 0.000 0.284 205 Y C 2.501 178.332 175.900 -0.114 0.000 1.143 205 Y CA 1.688 59.721 58.100 -0.112 0.000 1.135 205 Y CB -0.591 37.684 38.460 -0.309 0.000 0.980 205 Y HN 0.096 nan 8.280 nan 0.000 0.499 206 R N 0.991 121.372 120.500 -0.198 0.000 2.097 206 R HA -0.201 4.140 4.340 0.001 0.000 0.236 206 R C 1.989 178.159 176.300 -0.217 0.000 1.135 206 R CA 1.968 57.922 56.100 -0.242 0.000 0.934 206 R CB -0.983 29.275 30.300 -0.069 0.000 0.846 206 R HN 0.416 nan 8.270 nan 0.000 0.431 207 N N 0.200 118.829 118.700 -0.118 0.000 2.036 207 N HA -0.200 4.541 4.740 0.001 0.000 0.195 207 N C 1.605 177.050 175.510 -0.109 0.000 1.037 207 N CA 1.877 54.876 53.050 -0.085 0.000 0.855 207 N CB -0.715 37.749 38.487 -0.038 0.000 1.033 207 N HN 0.325 nan 8.380 nan 0.000 0.423 208 A N 1.430 124.175 122.820 -0.124 0.000 1.883 208 A HA -0.128 4.192 4.320 0.001 0.000 0.217 208 A C 2.137 179.615 177.584 -0.178 0.000 1.186 208 A CA 1.186 53.153 52.037 -0.117 0.000 0.624 208 A CB -0.553 18.399 19.000 -0.079 0.000 0.822 208 A HN 0.158 nan 8.150 nan 0.000 0.444 209 I N -0.034 120.349 120.570 -0.312 0.000 2.226 209 I HA -0.232 3.938 4.170 0.001 0.000 0.245 209 I C 2.942 178.959 176.117 -0.167 0.000 1.100 209 I CA 1.383 62.509 61.300 -0.290 0.000 1.374 209 I CB -1.731 36.017 38.000 -0.421 0.000 1.057 209 I HN 0.371 nan 8.210 nan 0.000 0.413 210 A N 0.906 123.636 122.820 -0.150 0.000 1.883 210 A HA -0.264 4.057 4.320 0.001 0.000 0.217 210 A C 2.480 180.022 177.584 -0.070 0.000 1.186 210 A CA 2.127 54.110 52.037 -0.091 0.000 0.624 210 A CB -0.607 18.345 19.000 -0.079 0.000 0.822 210 A HN 0.312 nan 8.150 nan 0.000 0.444 211 R N -0.473 119.984 120.500 -0.071 0.000 2.081 211 R HA -0.037 4.303 4.340 0.001 0.000 0.235 211 R C 1.775 178.043 176.300 -0.054 0.000 1.131 211 R CA 1.369 57.438 56.100 -0.052 0.000 0.960 211 R CB -0.589 29.685 30.300 -0.044 0.000 0.856 211 R HN 0.377 nan 8.270 nan 0.000 0.436 212 L N 0.501 121.680 121.223 -0.073 0.000 2.275 212 L HA -0.001 4.339 4.340 0.001 0.000 0.215 212 L C 1.769 178.600 176.870 -0.065 0.000 1.119 212 L CA 1.534 56.329 54.840 -0.076 0.000 0.790 212 L CB -1.014 40.979 42.059 -0.109 0.000 0.919 212 L HN 0.208 nan 8.230 nan 0.000 0.443 213 S N -0.578 115.088 115.700 -0.056 0.000 2.561 213 S HA 0.105 4.576 4.470 0.001 0.000 0.225 213 S C 1.086 175.676 174.600 -0.016 0.000 0.977 213 S CA 0.035 58.219 58.200 -0.027 0.000 0.926 213 S CB -0.088 63.103 63.200 -0.014 0.000 0.769 213 S HN 0.257 nan 8.310 nan 0.000 0.533 214 I N 3.168 123.723 120.570 -0.024 0.000 2.311 214 I HA 0.134 4.305 4.170 0.001 0.000 0.297 214 I C -0.351 175.755 176.117 -0.019 0.000 1.131 214 I CA -0.153 61.136 61.300 -0.018 0.000 1.289 214 I CB 0.059 38.047 38.000 -0.021 0.000 1.446 214 I HN 0.043 nan 8.210 nan 0.000 0.524 215 L N 5.347 126.561 121.223 -0.014 0.000 2.417 215 L HA 0.227 4.567 4.340 0.001 0.000 0.268 215 L C 0.171 177.031 176.870 -0.016 0.000 1.158 215 L CA -0.509 54.321 54.840 -0.017 0.000 0.819 215 L CB 0.341 42.392 42.059 -0.014 0.000 1.112 215 L HN 0.449 nan 8.230 nan 0.000 0.458 216 D N 0.648 121.037 120.400 -0.018 0.000 2.414 216 D HA -0.001 4.640 4.640 0.001 0.000 0.242 216 D C 0.830 177.122 176.300 -0.013 0.000 1.129 216 D CA -0.041 53.949 54.000 -0.016 0.000 0.885 216 D CB 1.002 41.791 40.800 -0.017 0.000 1.198 216 D HN 0.479 nan 8.370 nan 0.000 0.437 217 E N 1.392 121.585 120.200 -0.012 0.000 2.160 217 E HA -0.208 4.142 4.350 0.001 0.000 0.195 217 E C 1.534 178.128 176.600 -0.010 0.000 0.991 217 E CA 1.048 57.442 56.400 -0.010 0.000 0.810 217 E CB 0.065 29.760 29.700 -0.009 0.000 0.742 217 E HN 0.568 nan 8.360 nan 0.000 0.466 218 E N -0.549 119.645 120.200 -0.010 0.000 2.482 218 E HA -0.101 4.249 4.350 0.001 0.000 0.196 218 E C 0.573 177.166 176.600 -0.010 0.000 1.047 218 E CA 0.699 57.094 56.400 -0.010 0.000 0.869 218 E CB -0.330 29.365 29.700 -0.009 0.000 0.836 218 E HN 0.377 nan 8.360 nan 0.000 0.520 219 N N 0.246 118.939 118.700 -0.012 0.000 2.205 219 N HA 0.234 4.974 4.740 0.001 0.000 0.201 219 N C 0.077 175.579 175.510 -0.014 0.000 1.128 219 N CA -0.284 52.757 53.050 -0.014 0.000 0.867 219 N CB 0.722 39.198 38.487 -0.018 0.000 0.996 219 N HN 0.061 nan 8.380 nan 0.000 0.503 220 I N 1.948 122.510 120.570 -0.013 0.000 2.575 220 I HA 0.132 4.303 4.170 0.001 0.000 0.285 220 I C 0.088 176.196 176.117 -0.015 0.000 1.085 220 I CA -0.143 61.149 61.300 -0.014 0.000 1.403 220 I CB 0.821 38.814 38.000 -0.011 0.000 1.409 220 I HN -0.093 nan 8.210 nan 0.000 0.557 221 L N 0.000 121.211 121.223 -0.020 0.000 2.949 221 L HA 0.000 4.340 4.340 0.001 0.000 0.249 221 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 221 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 221 L HN 0.000 nan 8.230 nan 0.000 0.502