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 1lnw_1_E DATA FIRST_RESID 2 DATA SEQUENCE NYPVNPDLXP ALXAVFQHVR TRIQSELDCQ RLDLTPPDVH VLKLIDEQRG DATA SEQUENCE LNLQDLGRQX CRDKALITRK IRELEGRNLV RRERNPSDQR SFQLFLTDEG DATA SEQUENCE LAIHQHAEAI XSRVHDELFA PLTPVEQATL VHLLDQCLAA Q 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.133 175.510 -0.629 0.000 1.280 2 N CA 0.000 52.840 53.050 -0.349 0.000 0.885 2 N CB 0.000 38.383 38.487 -0.174 0.000 1.341 3 Y N -0.353 119.946 120.300 -0.002 0.000 2.581 3 Y HA 0.502 5.052 4.550 0.000 0.000 0.337 3 Y C -1.918 173.981 175.900 -0.003 0.000 1.108 3 Y CA -1.159 56.940 58.100 -0.002 0.000 1.033 3 Y CB 0.995 39.453 38.460 -0.003 0.000 1.318 3 Y HN 0.365 nan 8.280 nan 0.000 0.459 4 P HA 0.129 nan 4.420 nan 0.000 0.266 4 P C -0.751 176.597 177.300 0.080 0.000 1.195 4 P CA -0.099 63.054 63.100 0.089 0.000 0.768 4 P CB 1.032 32.773 31.700 0.069 0.000 0.838 5 V N 4.066 124.010 119.914 0.051 0.000 2.432 5 V HA 0.049 4.170 4.120 0.000 0.000 0.271 5 V C 1.073 177.179 176.094 0.020 0.000 1.046 5 V CA -0.601 61.721 62.300 0.037 0.000 0.945 5 V CB 0.369 32.209 31.823 0.029 0.000 0.992 5 V HN 0.643 nan 8.190 nan 0.000 0.471 6 N N 7.607 126.313 118.700 0.011 0.000 2.429 6 N HA 0.070 4.810 4.740 0.000 0.000 0.271 6 N C -1.538 173.971 175.510 -0.002 0.000 1.272 6 N CA -1.210 51.840 53.050 -0.000 0.000 0.921 6 N CB 1.570 40.051 38.487 -0.011 0.000 1.128 6 N HN 0.331 nan 8.380 nan 0.000 0.481 7 P HA -0.082 nan 4.420 nan 0.000 0.220 7 P C 0.186 177.481 177.300 -0.008 0.000 1.144 7 P CA 1.012 64.111 63.100 -0.002 0.000 0.800 7 P CB 0.363 32.062 31.700 -0.000 0.000 0.772 8 D N -1.508 118.885 120.400 -0.012 0.000 2.333 8 D HA 0.039 4.679 4.640 0.000 0.000 0.208 8 D C 1.192 177.476 176.300 -0.027 0.000 0.984 8 D CA 0.198 54.187 54.000 -0.018 0.000 0.873 8 D CB -0.180 40.608 40.800 -0.020 0.000 0.935 8 D HN 0.205 nan 8.370 nan 0.000 0.521 12 A N 0.490 123.273 122.820 -0.061 0.000 1.930 12 A HA 0.017 4.337 4.320 0.000 0.000 0.217 12 A C 1.233 178.739 177.584 -0.130 0.000 1.175 12 A CA 0.832 52.823 52.037 -0.077 0.000 0.627 12 A CB -0.589 18.371 19.000 -0.068 0.000 0.815 12 A HN 0.269 nan 8.150 nan 0.000 0.443 16 V N 0.566 120.452 119.914 -0.045 0.000 2.358 16 V HA -0.170 3.950 4.120 0.000 0.000 0.246 16 V C 2.214 178.405 176.094 0.162 0.000 1.047 16 V CA 2.374 64.672 62.300 -0.003 0.000 1.035 16 V CB -1.036 30.724 31.823 -0.105 0.000 0.658 16 V HN 0.581 nan 8.190 nan 0.000 0.452 17 F N -0.448 119.531 119.950 0.048 0.000 2.046 17 F HA -0.243 4.284 4.527 0.000 0.000 0.297 17 F C 2.913 178.733 175.800 0.034 0.000 1.123 17 F CA 1.286 59.308 58.000 0.035 0.000 1.199 17 F CB -0.315 38.699 39.000 0.024 0.000 0.972 17 F HN 0.116 nan 8.300 nan 0.000 0.474 18 Q N -0.223 119.727 119.800 0.251 0.000 2.077 18 Q HA -0.285 4.055 4.340 0.000 0.000 0.206 18 Q C 2.108 178.174 176.000 0.110 0.000 0.989 18 Q CA 1.675 57.562 55.803 0.140 0.000 0.853 18 Q CB -1.096 27.709 28.738 0.112 0.000 0.907 18 Q HN 0.569 nan 8.270 nan 0.000 0.418 19 H N 0.135 119.235 119.070 0.051 0.000 2.421 19 H HA -0.062 4.494 4.556 0.000 0.000 0.298 19 H C 1.877 177.215 175.328 0.016 0.000 1.087 19 H CA 1.286 57.346 56.048 0.020 0.000 1.330 19 H CB 0.370 30.131 29.762 -0.002 0.000 1.388 19 H HN 0.023 nan 8.280 nan 0.000 0.526 20 V N 0.873 120.818 119.914 0.053 0.000 2.407 20 V HA -0.137 3.983 4.120 0.000 0.000 0.245 20 V C 2.871 178.945 176.094 -0.034 0.000 1.041 20 V CA 1.707 64.010 62.300 0.005 0.000 1.040 20 V CB -0.506 31.385 31.823 0.113 0.000 0.671 20 V HN 0.292 nan 8.190 nan 0.000 0.455 21 R N -0.139 120.359 120.500 -0.004 0.000 2.073 21 R HA -0.160 4.180 4.340 0.000 0.000 0.234 21 R C 2.385 178.658 176.300 -0.045 0.000 1.134 21 R CA 2.108 58.194 56.100 -0.023 0.000 0.952 21 R CB -0.491 29.801 30.300 -0.013 0.000 0.850 21 R HN 0.497 nan 8.270 nan 0.000 0.433 22 T N 0.352 114.870 114.554 -0.060 0.000 2.720 22 T HA -0.183 4.167 4.350 0.000 0.000 0.268 22 T C 1.718 176.354 174.700 -0.107 0.000 1.037 22 T CA 1.725 63.780 62.100 -0.075 0.000 1.144 22 T CB -0.237 68.585 68.868 -0.077 0.000 0.864 22 T HN 0.201 nan 8.240 nan 0.000 0.444 23 R N 0.895 121.291 120.500 -0.173 0.000 2.073 23 R HA 0.153 4.493 4.340 0.000 0.000 0.229 23 R C 2.221 178.467 176.300 -0.090 0.000 1.120 23 R CA 1.140 57.141 56.100 -0.164 0.000 0.967 23 R CB -0.732 29.416 30.300 -0.252 0.000 0.862 23 R HN 0.426 nan 8.270 nan 0.000 0.436 24 I N 0.393 120.922 120.570 -0.068 0.000 2.142 24 I HA -0.291 3.879 4.170 0.000 0.000 0.240 24 I C 2.197 178.295 176.117 -0.030 0.000 1.078 24 I CA 1.233 62.512 61.300 -0.036 0.000 1.343 24 I CB -0.434 37.558 38.000 -0.013 0.000 1.046 24 I HN 0.253 nan 8.210 nan 0.000 0.405 25 Q N 0.205 119.986 119.800 -0.030 0.000 2.135 25 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 25 Q C 2.383 178.368 176.000 -0.025 0.000 0.981 25 Q CA 1.890 57.679 55.803 -0.023 0.000 0.856 25 Q CB -0.512 28.213 28.738 -0.022 0.000 0.902 25 Q HN 0.446 nan 8.270 nan 0.000 0.425 26 S N 0.644 116.323 115.700 -0.035 0.000 2.359 26 S HA -0.173 4.297 4.470 0.000 0.000 0.224 26 S C 1.667 176.251 174.600 -0.027 0.000 1.035 26 S CA 1.371 59.551 58.200 -0.033 0.000 1.018 26 S CB 0.045 63.218 63.200 -0.045 0.000 0.876 26 S HN 0.401 nan 8.310 nan 0.000 0.448 27 E N 0.456 120.638 120.200 -0.030 0.000 2.152 27 E HA -0.014 4.337 4.350 0.000 0.000 0.192 27 E C 2.197 178.787 176.600 -0.016 0.000 0.983 27 E CA 0.845 57.231 56.400 -0.023 0.000 0.818 27 E CB -0.235 29.449 29.700 -0.027 0.000 0.758 27 E HN 0.494 nan 8.360 nan 0.000 0.467 28 L N 1.384 122.598 121.223 -0.015 0.000 2.083 28 L HA -0.202 4.138 4.340 0.000 0.000 0.209 28 L C 1.924 178.786 176.870 -0.013 0.000 1.083 28 L CA 0.990 55.824 54.840 -0.010 0.000 0.752 28 L CB -0.277 41.779 42.059 -0.006 0.000 0.899 28 L HN 0.060 nan 8.230 nan 0.000 0.433 29 D N -0.679 119.712 120.400 -0.015 0.000 2.103 29 D HA -0.129 4.511 4.640 0.000 0.000 0.199 29 D C 2.270 178.560 176.300 -0.016 0.000 0.978 29 D CA 1.238 55.229 54.000 -0.015 0.000 0.829 29 D CB -0.407 40.385 40.800 -0.014 0.000 0.981 29 D HN 0.350 nan 8.370 nan 0.000 0.464 30 C N 1.048 120.339 119.300 -0.015 0.000 2.422 30 C HA -0.068 4.392 4.460 0.000 0.000 0.279 30 C C 2.142 177.123 174.990 -0.014 0.000 1.305 30 C CA 0.475 59.484 59.018 -0.014 0.000 1.757 30 C CB -0.605 27.128 27.740 -0.013 0.000 1.962 30 C HN 0.332 nan 8.230 nan 0.000 0.499 31 Q N 0.133 119.924 119.800 -0.015 0.000 2.365 31 Q HA 0.113 4.453 4.340 0.000 0.000 0.203 31 Q C 0.504 176.484 176.000 -0.034 0.000 0.929 31 Q CA 0.169 55.962 55.803 -0.017 0.000 0.948 31 Q CB -0.308 28.428 28.738 -0.004 0.000 1.043 31 Q HN 0.652 nan 8.270 nan 0.000 0.505 32 R N 0.323 120.805 120.500 -0.029 0.000 3.333 32 R HA -0.182 4.158 4.340 0.000 0.000 0.256 32 R C 0.528 176.802 176.300 -0.044 0.000 1.010 32 R CA 0.197 56.277 56.100 -0.033 0.000 0.680 32 R CB -2.233 28.047 30.300 -0.034 0.000 1.102 32 R HN 0.249 nan 8.270 nan 0.000 0.440 33 L N -0.398 120.802 121.223 -0.039 0.000 2.509 33 L HA 0.041 4.381 4.340 0.000 0.000 0.222 33 L C 0.757 177.613 176.870 -0.023 0.000 1.123 33 L CA 0.293 55.109 54.840 -0.040 0.000 0.856 33 L CB -0.028 42.014 42.059 -0.027 0.000 0.985 33 L HN 0.268 nan 8.230 nan 0.000 0.456 34 D N 1.247 121.636 120.400 -0.018 0.000 2.697 34 D HA -0.200 4.440 4.640 0.000 0.000 0.235 34 D C -0.645 175.652 176.300 -0.004 0.000 1.167 34 D CA 0.822 54.815 54.000 -0.012 0.000 0.656 34 D CB -0.889 39.903 40.800 -0.014 0.000 1.025 34 D HN 0.177 nan 8.370 nan 0.000 0.419 35 L N -0.906 120.317 121.223 -0.000 0.000 2.327 35 L HA 0.706 5.047 4.340 0.000 0.000 0.258 35 L C 0.773 177.648 176.870 0.008 0.000 1.024 35 L CA -0.656 54.189 54.840 0.009 0.000 0.825 35 L CB 2.242 44.313 42.059 0.020 0.000 1.386 35 L HN 0.144 nan 8.230 nan 0.000 0.417 36 T N -3.711 110.851 114.554 0.014 0.000 2.926 36 T HA 0.470 4.820 4.350 0.000 0.000 0.289 36 T C -2.423 172.290 174.700 0.020 0.000 1.054 36 T CA -2.007 60.099 62.100 0.010 0.000 1.015 36 T CB 2.180 71.052 68.868 0.006 0.000 1.167 36 T HN 0.219 nan 8.240 nan 0.000 0.526 37 P HA -0.010 nan 4.420 nan 0.000 0.216 37 P C -1.595 175.735 177.300 0.050 0.000 1.153 37 P CA 1.312 64.424 63.100 0.020 0.000 0.858 37 P CB -1.115 30.578 31.700 -0.012 0.000 0.789 38 P HA -0.160 nan 4.420 nan 0.000 0.215 38 P C 1.162 178.515 177.300 0.089 0.000 1.153 38 P CA 1.506 64.655 63.100 0.081 0.000 0.853 38 P CB -0.416 31.311 31.700 0.045 0.000 0.788 39 D N -0.855 119.580 120.400 0.058 0.000 2.097 39 D HA -0.109 4.532 4.640 0.000 0.000 0.195 39 D C 2.041 178.390 176.300 0.081 0.000 0.989 39 D CA 1.095 55.126 54.000 0.051 0.000 0.827 39 D CB -0.799 40.023 40.800 0.036 0.000 0.966 39 D HN -0.018 nan 8.370 nan 0.000 0.456 40 V N 0.864 120.837 119.914 0.099 0.000 2.332 40 V HA -0.266 3.854 4.120 0.000 0.000 0.248 40 V C 2.380 178.592 176.094 0.197 0.000 1.055 40 V CA 1.769 64.151 62.300 0.138 0.000 1.038 40 V CB -0.686 31.201 31.823 0.107 0.000 0.651 40 V HN 0.379 nan 8.190 nan 0.000 0.450 41 H N -0.527 118.574 119.070 0.053 0.000 2.293 41 H HA -0.154 4.402 4.556 0.000 0.000 0.300 41 H C 2.352 177.692 175.328 0.021 0.000 1.082 41 H CA 1.824 57.897 56.048 0.042 0.000 1.308 41 H CB 0.193 29.966 29.762 0.019 0.000 1.375 41 H HN 0.243 nan 8.280 nan 0.000 0.495 42 V N 1.374 121.306 119.914 0.030 0.000 2.252 42 V HA -0.320 3.800 4.120 0.000 0.000 0.249 42 V C 2.785 178.837 176.094 -0.070 0.000 1.056 42 V CA 1.971 64.225 62.300 -0.077 0.000 1.022 42 V CB -0.638 31.160 31.823 -0.041 0.000 0.641 42 V HN 0.403 nan 8.190 nan 0.000 0.445 43 L N -0.315 120.897 121.223 -0.018 0.000 2.079 43 L HA -0.247 4.093 4.340 0.000 0.000 0.210 43 L C 2.576 179.304 176.870 -0.236 0.000 1.081 43 L CA 2.047 56.843 54.840 -0.073 0.000 0.752 43 L CB -0.692 41.390 42.059 0.039 0.000 0.896 43 L HN 0.346 nan 8.230 nan 0.000 0.433 44 K N 0.778 121.122 120.400 -0.094 0.000 2.026 44 K HA -0.172 4.148 4.320 0.000 0.000 0.208 44 K C 2.154 178.684 176.600 -0.116 0.000 1.048 44 K CA 1.299 57.527 56.287 -0.099 0.000 0.929 44 K CB -0.085 32.547 32.500 0.219 0.000 0.713 44 K HN 0.227 nan 8.250 nan 0.000 0.439 45 L N 0.794 121.957 121.223 -0.100 0.000 2.083 45 L HA -0.171 4.169 4.340 0.000 0.000 0.209 45 L C 2.382 179.174 176.870 -0.130 0.000 1.083 45 L CA 1.016 55.785 54.840 -0.118 0.000 0.752 45 L CB -0.346 41.600 42.059 -0.188 0.000 0.899 45 L HN 0.235 nan 8.230 nan 0.000 0.433 46 I N -0.130 120.348 120.570 -0.152 0.000 2.315 46 I HA -0.270 3.900 4.170 0.000 0.000 0.248 46 I C 2.190 178.220 176.117 -0.146 0.000 1.117 46 I CA 1.384 62.591 61.300 -0.156 0.000 1.404 46 I CB -0.279 37.634 38.000 -0.145 0.000 1.071 46 I HN 0.276 nan 8.210 nan 0.000 0.419 47 D N 1.046 121.335 120.400 -0.185 0.000 2.149 47 D HA -0.183 4.457 4.640 0.000 0.000 0.201 47 D C 1.968 178.224 176.300 -0.074 0.000 0.972 47 D CA 1.249 55.159 54.000 -0.150 0.000 0.835 47 D CB 0.063 40.681 40.800 -0.303 0.000 0.966 47 D HN 0.284 nan 8.370 nan 0.000 0.476 48 E N -0.718 119.439 120.200 -0.071 0.000 2.478 48 E HA -0.024 4.327 4.350 0.000 0.000 0.198 48 E C 0.148 176.732 176.600 -0.026 0.000 1.046 48 E CA 0.434 56.821 56.400 -0.022 0.000 0.870 48 E CB 0.198 29.897 29.700 -0.001 0.000 0.818 48 E HN 0.440 nan 8.360 nan 0.000 0.527 49 Q N 0.955 120.722 119.800 -0.054 0.000 3.021 49 Q HA 0.259 4.599 4.340 0.000 0.000 0.234 49 Q C -1.065 174.877 176.000 -0.096 0.000 0.930 49 Q CA -0.295 55.472 55.803 -0.060 0.000 0.714 49 Q CB 1.486 30.183 28.738 -0.069 0.000 1.325 49 Q HN -0.008 nan 8.270 nan 0.000 0.473 50 R N 0.151 120.619 120.500 -0.052 0.000 2.523 50 R HA 0.052 4.392 4.340 0.000 0.000 0.281 50 R C 1.167 177.351 176.300 -0.193 0.000 0.969 50 R CA 1.348 57.420 56.100 -0.047 0.000 1.093 50 R CB 0.052 30.409 30.300 0.095 0.000 0.917 50 R HN 0.922 nan 8.270 nan 0.000 0.408 51 G N 2.395 110.797 108.800 -0.664 0.000 2.187 51 G HA2 -0.302 3.658 3.960 0.000 0.000 0.261 51 G HA3 -0.302 3.658 3.960 0.000 0.000 0.261 51 G C 0.123 174.769 174.900 -0.423 0.000 1.000 51 G CA 0.213 44.816 45.100 -0.829 0.000 0.718 51 G HN 0.518 nan 8.290 nan 0.000 0.519 52 L N 0.681 121.694 121.223 -0.349 0.000 2.573 52 L HA 0.239 4.579 4.340 0.000 0.000 0.290 52 L C 0.644 177.423 176.870 -0.152 0.000 1.247 52 L CA 0.180 54.902 54.840 -0.197 0.000 0.876 52 L CB 0.379 42.334 42.059 -0.174 0.000 1.123 52 L HN 0.396 nan 8.230 nan 0.000 0.505 53 N N 3.091 121.743 118.700 -0.079 0.000 2.489 53 N HA 0.104 4.844 4.740 0.000 0.000 0.284 53 N C 0.765 176.272 175.510 -0.004 0.000 1.158 53 N CA -0.593 52.445 53.050 -0.021 0.000 0.965 53 N CB 1.254 39.731 38.487 -0.018 0.000 1.195 53 N HN 0.660 nan 8.380 nan 0.000 0.506 54 L N 2.031 123.289 121.223 0.057 0.000 2.083 54 L HA -0.189 4.151 4.340 0.000 0.000 0.209 54 L C 2.573 179.452 176.870 0.015 0.000 1.083 54 L CA 1.572 56.444 54.840 0.054 0.000 0.752 54 L CB -0.729 41.417 42.059 0.145 0.000 0.899 54 L HN 0.711 nan 8.230 nan 0.000 0.433 55 Q N -1.504 118.298 119.800 0.004 0.000 2.079 55 Q HA -0.184 4.156 4.340 0.000 0.000 0.200 55 Q C 1.437 177.426 176.000 -0.019 0.000 0.974 55 Q CA 1.539 57.336 55.803 -0.009 0.000 0.840 55 Q CB -0.484 28.244 28.738 -0.017 0.000 0.898 55 Q HN 0.371 nan 8.270 nan 0.000 0.430 56 D N 1.038 121.422 120.400 -0.026 0.000 2.117 56 D HA -0.126 4.514 4.640 0.000 0.000 0.197 56 D C 1.959 178.232 176.300 -0.046 0.000 0.987 56 D CA 0.861 54.841 54.000 -0.034 0.000 0.829 56 D CB -0.121 40.655 40.800 -0.041 0.000 0.961 56 D HN 0.205 nan 8.370 nan 0.000 0.460 57 L N 1.104 122.296 121.223 -0.053 0.000 1.994 57 L HA 0.000 4.340 4.340 0.000 0.000 0.208 57 L C 2.238 179.070 176.870 -0.063 0.000 1.071 57 L CA 2.290 57.085 54.840 -0.075 0.000 0.745 57 L CB -1.126 40.888 42.059 -0.075 0.000 0.892 57 L HN 0.047 nan 8.230 nan 0.000 0.431 58 G N -0.682 108.096 108.800 -0.037 0.000 2.440 58 G HA2 -0.362 3.598 3.960 0.000 0.000 0.218 58 G HA3 -0.362 3.598 3.960 0.000 0.000 0.218 58 G C 1.818 176.704 174.900 -0.022 0.000 1.154 58 G CA 0.939 46.024 45.100 -0.025 0.000 0.767 58 G HN 0.480 nan 8.290 nan 0.000 0.552 59 R N 0.226 120.713 120.500 -0.022 0.000 2.073 59 R HA 0.010 4.350 4.340 0.000 0.000 0.234 59 R C 1.611 177.902 176.300 -0.015 0.000 1.134 59 R CA 0.777 56.868 56.100 -0.015 0.000 0.952 59 R CB -0.236 30.055 30.300 -0.015 0.000 0.850 59 R HN 0.450 nan 8.270 nan 0.000 0.433 63 R N 1.017 121.519 120.500 0.003 0.000 2.750 63 R HA 0.440 4.780 4.340 0.000 0.000 0.281 63 R C -0.825 175.476 176.300 0.001 0.000 0.972 63 R CA -0.536 55.566 56.100 0.003 0.000 0.912 63 R CB 1.199 31.501 30.300 0.002 0.000 1.187 63 R HN 0.298 nan 8.270 nan 0.000 0.464 64 D N 2.483 122.885 120.400 0.002 0.000 2.443 64 D HA -0.035 4.606 4.640 0.000 0.000 0.239 64 D C 1.296 177.598 176.300 0.004 0.000 1.136 64 D CA 0.283 54.285 54.000 0.003 0.000 0.879 64 D CB 1.184 41.986 40.800 0.004 0.000 1.195 64 D HN 0.422 nan 8.370 nan 0.000 0.443 65 K N 1.772 122.175 120.400 0.005 0.000 2.074 65 K HA -0.238 4.082 4.320 0.000 0.000 0.209 65 K C 1.690 178.300 176.600 0.017 0.000 1.048 65 K CA 1.622 57.916 56.287 0.011 0.000 0.926 65 K CB -0.251 32.257 32.500 0.013 0.000 0.713 65 K HN 0.305 nan 8.250 nan 0.000 0.444 66 A N 1.488 124.316 122.820 0.014 0.000 1.908 66 A HA -0.134 4.186 4.320 0.000 0.000 0.218 66 A C 2.186 179.777 177.584 0.012 0.000 1.181 66 A CA 1.468 53.514 52.037 0.016 0.000 0.627 66 A CB -0.573 18.434 19.000 0.012 0.000 0.818 66 A HN 0.306 nan 8.150 nan 0.000 0.445 67 L N -0.378 120.849 121.223 0.008 0.000 2.156 67 L HA -0.070 4.270 4.340 0.000 0.000 0.208 67 L C 2.212 179.083 176.870 0.002 0.000 1.095 67 L CA 1.089 55.932 54.840 0.004 0.000 0.770 67 L CB -0.319 41.742 42.059 0.004 0.000 0.914 67 L HN 0.310 nan 8.230 nan 0.000 0.439 68 I N -0.899 119.672 120.570 0.002 0.000 2.202 68 I HA -0.248 3.922 4.170 0.000 0.000 0.242 68 I C 2.276 178.390 176.117 -0.004 0.000 1.091 68 I CA 1.460 62.758 61.300 -0.005 0.000 1.368 68 I CB -1.526 36.470 38.000 -0.006 0.000 1.058 68 I HN 0.254 nan 8.210 nan 0.000 0.410 69 T N 0.537 115.097 114.554 0.010 0.000 2.788 69 T HA -0.216 4.134 4.350 0.000 0.000 0.268 69 T C 2.035 176.730 174.700 -0.007 0.000 1.044 69 T CA 1.392 63.497 62.100 0.009 0.000 1.139 69 T CB -0.299 68.593 68.868 0.041 0.000 0.867 69 T HN 0.296 nan 8.240 nan 0.000 0.454 70 R N 1.207 121.706 120.500 -0.002 0.000 2.081 70 R HA -0.132 4.208 4.340 0.000 0.000 0.235 70 R C 2.403 178.695 176.300 -0.012 0.000 1.131 70 R CA 1.743 57.840 56.100 -0.006 0.000 0.960 70 R CB -0.158 30.141 30.300 -0.001 0.000 0.856 70 R HN 0.213 nan 8.270 nan 0.000 0.436 71 K N 0.619 121.012 120.400 -0.012 0.000 2.063 71 K HA -0.114 4.206 4.320 0.000 0.000 0.208 71 K C 1.887 178.472 176.600 -0.024 0.000 1.048 71 K CA 1.559 57.838 56.287 -0.014 0.000 0.928 71 K CB -0.191 32.302 32.500 -0.012 0.000 0.713 71 K HN 0.160 nan 8.250 nan 0.000 0.442 72 I N 1.127 121.676 120.570 -0.034 0.000 2.286 72 I HA -0.195 3.975 4.170 0.000 0.000 0.248 72 I C 2.275 178.358 176.117 -0.057 0.000 1.115 72 I CA 1.366 62.634 61.300 -0.054 0.000 1.392 72 I CB -0.903 37.050 38.000 -0.078 0.000 1.065 72 I HN 0.275 nan 8.210 nan 0.000 0.418 73 R N 0.367 120.837 120.500 -0.050 0.000 2.096 73 R HA -0.197 4.143 4.340 0.000 0.000 0.235 73 R C 2.187 178.467 176.300 -0.033 0.000 1.127 73 R CA 1.337 57.409 56.100 -0.047 0.000 0.968 73 R CB -0.241 30.039 30.300 -0.034 0.000 0.861 73 R HN 0.440 nan 8.270 nan 0.000 0.440 74 E N 0.955 121.140 120.200 -0.025 0.000 2.077 74 E HA -0.201 4.149 4.350 0.000 0.000 0.193 74 E C 1.940 178.529 176.600 -0.018 0.000 0.989 74 E CA 1.066 57.456 56.400 -0.018 0.000 0.800 74 E CB 0.012 29.704 29.700 -0.012 0.000 0.746 74 E HN 0.295 nan 8.360 nan 0.000 0.452 75 L N 0.503 121.713 121.223 -0.021 0.000 2.093 75 L HA -0.154 4.186 4.340 0.000 0.000 0.208 75 L C 2.390 179.247 176.870 -0.021 0.000 1.085 75 L CA 1.275 56.105 54.840 -0.018 0.000 0.755 75 L CB -0.380 41.666 42.059 -0.020 0.000 0.904 75 L HN 0.137 nan 8.230 nan 0.000 0.435 76 E N 0.258 120.439 120.200 -0.032 0.000 2.150 76 E HA -0.133 4.217 4.350 0.000 0.000 0.193 76 E C 2.228 178.813 176.600 -0.024 0.000 0.985 76 E CA 0.885 57.266 56.400 -0.033 0.000 0.814 76 E CB -0.314 29.355 29.700 -0.052 0.000 0.752 76 E HN 0.538 nan 8.360 nan 0.000 0.466 77 G N 1.177 109.964 108.800 -0.023 0.000 2.501 77 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 77 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 77 G C 1.374 176.266 174.900 -0.014 0.000 1.114 77 G CA 0.321 45.411 45.100 -0.018 0.000 0.757 77 G HN 0.123 nan 8.290 nan 0.000 0.559 78 R N -0.729 119.764 120.500 -0.013 0.000 2.577 78 R HA 0.169 4.509 4.340 0.000 0.000 0.344 78 R C 0.581 176.877 176.300 -0.007 0.000 1.037 78 R CA -0.040 56.054 56.100 -0.010 0.000 1.102 78 R CB 0.077 30.372 30.300 -0.008 0.000 1.313 78 R HN 0.217 nan 8.270 nan 0.000 0.561 79 N N 1.006 119.701 118.700 -0.008 0.000 2.725 79 N HA -0.190 4.550 4.740 0.000 0.000 0.251 79 N C -0.026 175.485 175.510 0.002 0.000 1.031 79 N CA 0.496 53.543 53.050 -0.005 0.000 0.720 79 N CB -0.861 37.623 38.487 -0.004 0.000 0.930 79 N HN 0.373 nan 8.380 nan 0.000 0.543 80 L N -2.097 119.128 121.223 0.002 0.000 2.537 80 L HA 0.309 4.649 4.340 0.000 0.000 0.224 80 L C 0.333 177.210 176.870 0.013 0.000 1.065 80 L CA 0.228 55.075 54.840 0.012 0.000 0.860 80 L CB 0.401 42.468 42.059 0.012 0.000 1.086 80 L HN 0.033 nan 8.230 nan 0.000 0.482 81 V N 0.347 120.261 119.914 0.001 0.000 2.735 81 V HA 0.438 4.558 4.120 0.000 0.000 0.310 81 V C -0.544 175.551 176.094 0.001 0.000 1.061 81 V CA -0.695 61.605 62.300 -0.000 0.000 0.913 81 V CB 2.688 34.494 31.823 -0.028 0.000 1.005 81 V HN 0.156 nan 8.190 nan 0.000 0.428 82 R N 3.170 123.693 120.500 0.038 0.000 2.740 82 R HA 0.697 5.037 4.340 0.000 0.000 0.282 82 R C -0.911 175.428 176.300 0.064 0.000 0.969 82 R CA -0.790 55.337 56.100 0.046 0.000 0.918 82 R CB 1.933 32.280 30.300 0.078 0.000 1.175 82 R HN 0.732 nan 8.270 nan 0.000 0.464 83 R N 1.926 122.424 120.500 -0.003 0.000 2.711 83 R HA 0.348 4.688 4.340 0.000 0.000 0.284 83 R C -1.046 175.293 176.300 0.064 0.000 0.968 83 R CA -0.672 55.401 56.100 -0.046 0.000 0.924 83 R CB 2.126 32.223 30.300 -0.338 0.000 1.162 83 R HN 0.644 nan 8.270 nan 0.000 0.465 84 E N 1.923 122.230 120.200 0.179 0.000 2.290 84 E HA 0.242 4.592 4.350 0.000 0.000 0.274 84 E C -1.065 175.699 176.600 0.273 0.000 0.889 84 E CA -0.832 55.694 56.400 0.211 0.000 0.760 84 E CB 2.544 32.390 29.700 0.243 0.000 1.206 84 E HN 0.228 nan 8.360 nan 0.000 0.419 85 R N 2.080 122.721 120.500 0.234 0.000 2.522 85 R HA 0.023 4.363 4.340 0.000 0.000 0.284 85 R C 0.391 176.777 176.300 0.143 0.000 1.032 85 R CA -0.083 56.141 56.100 0.207 0.000 1.049 85 R CB 0.214 30.595 30.300 0.135 0.000 0.956 85 R HN 0.393 nan 8.270 nan 0.000 0.422 86 N N 5.320 124.084 118.700 0.107 0.000 2.440 86 N HA -0.034 4.706 4.740 0.000 0.000 0.265 86 N C -1.525 174.016 175.510 0.052 0.000 1.239 86 N CA -1.141 51.955 53.050 0.078 0.000 0.909 86 N CB 1.027 39.534 38.487 0.034 0.000 1.066 86 N HN 0.389 nan 8.380 nan 0.000 0.474 87 P HA -0.089 nan 4.420 nan 0.000 0.219 87 P C 1.127 178.442 177.300 0.024 0.000 1.150 87 P CA 0.822 63.945 63.100 0.038 0.000 0.814 87 P CB 0.377 32.101 31.700 0.041 0.000 0.787 88 S N -1.106 114.609 115.700 0.025 0.000 2.446 88 S HA -0.055 4.415 4.470 0.000 0.000 0.225 88 S C 1.832 176.435 174.600 0.004 0.000 1.016 88 S CA 0.781 58.990 58.200 0.014 0.000 0.943 88 S CB -0.693 62.517 63.200 0.017 0.000 0.786 88 S HN 0.042 nan 8.310 nan 0.000 0.508 89 D N 0.158 120.558 120.400 0.001 0.000 2.394 89 D HA -0.009 4.631 4.640 0.000 0.000 0.226 89 D C 0.282 176.568 176.300 -0.024 0.000 0.990 89 D CA 0.397 54.387 54.000 -0.016 0.000 0.902 89 D CB 0.047 40.831 40.800 -0.027 0.000 1.038 89 D HN 0.477 nan 8.370 nan 0.000 0.499 90 Q N 0.553 120.343 119.800 -0.018 0.000 2.449 90 Q HA -0.266 4.074 4.340 0.000 0.000 0.351 90 Q C 0.119 176.087 176.000 -0.053 0.000 1.456 90 Q CA 1.029 56.819 55.803 -0.022 0.000 0.951 90 Q CB -0.610 28.120 28.738 -0.013 0.000 1.153 90 Q HN 0.523 nan 8.270 nan 0.000 0.341 91 R N -0.363 120.081 120.500 -0.095 0.000 4.352 91 R HA -0.035 4.305 4.340 0.000 0.000 0.030 91 R C -1.111 174.984 176.300 -0.343 0.000 0.818 91 R CA 0.448 56.448 56.100 -0.168 0.000 2.622 91 R CB -0.922 29.299 30.300 -0.131 0.000 0.951 91 R HN 0.512 nan 8.270 nan 0.000 0.498 92 S N 2.820 118.332 115.700 -0.313 0.000 2.422 92 S HA 0.408 4.878 4.470 0.000 0.000 0.283 92 S C 0.287 174.706 174.600 -0.301 0.000 1.163 92 S CA -0.842 57.088 58.200 -0.450 0.000 1.054 92 S CB -0.190 62.873 63.200 -0.229 0.000 0.967 92 S HN 0.243 nan 8.310 nan 0.000 0.499 93 F N 1.365 121.313 119.950 -0.002 0.000 2.426 93 F HA 0.512 5.039 4.527 0.000 0.000 0.309 93 F C 0.809 176.598 175.800 -0.019 0.000 1.246 93 F CA -1.274 56.730 58.000 0.007 0.000 1.229 93 F CB -0.151 38.859 39.000 0.018 0.000 1.255 93 F HN 0.505 nan 8.300 nan 0.000 0.558 94 Q N 0.141 120.092 119.800 0.253 0.000 2.348 94 Q HA 0.690 5.030 4.340 0.000 0.000 0.271 94 Q C -1.367 174.559 176.000 -0.123 0.000 1.067 94 Q CA -0.929 54.880 55.803 0.009 0.000 0.839 94 Q CB 2.670 31.389 28.738 -0.032 0.000 1.354 94 Q HN 0.541 nan 8.270 nan 0.000 0.447 95 L N 1.806 122.803 121.223 -0.376 0.000 2.317 95 L HA 0.617 4.957 4.340 0.000 0.000 0.281 95 L C -1.065 175.400 176.870 -0.675 0.000 1.024 95 L CA -0.412 54.220 54.840 -0.347 0.000 0.810 95 L CB 0.743 42.675 42.059 -0.210 0.000 1.240 95 L HN 0.514 nan 8.230 nan 0.000 0.427 96 F N 1.902 121.832 119.950 -0.033 0.000 2.626 96 F HA 0.493 5.020 4.527 0.000 0.000 0.311 96 F C -0.592 175.186 175.800 -0.037 0.000 1.088 96 F CA -0.831 57.150 58.000 -0.031 0.000 0.949 96 F CB 1.629 40.618 39.000 -0.020 0.000 1.322 96 F HN 0.075 nan 8.300 nan 0.000 0.461 97 L N 1.513 122.835 121.223 0.165 0.000 2.312 97 L HA 0.498 4.838 4.340 0.000 0.000 0.281 97 L C 0.565 177.486 176.870 0.086 0.000 1.070 97 L CA -0.276 54.612 54.840 0.080 0.000 0.805 97 L CB 1.326 43.407 42.059 0.036 0.000 1.174 97 L HN 0.799 nan 8.230 nan 0.000 0.434 98 T N -1.549 113.039 114.554 0.057 0.000 2.788 98 T HA 0.129 4.479 4.350 0.000 0.000 0.280 98 T C 1.083 175.808 174.700 0.040 0.000 0.984 98 T CA -0.126 61.997 62.100 0.039 0.000 0.972 98 T CB 0.528 69.411 68.868 0.025 0.000 1.039 98 T HN 0.709 nan 8.240 nan 0.000 0.530 99 D N 0.010 120.428 120.400 0.030 0.000 2.182 99 D HA -0.203 4.437 4.640 0.000 0.000 0.201 99 D C 1.440 177.767 176.300 0.044 0.000 0.986 99 D CA 1.308 55.329 54.000 0.035 0.000 0.847 99 D CB -0.230 40.584 40.800 0.024 0.000 0.942 99 D HN 0.809 nan 8.370 nan 0.000 0.467 100 E N 0.370 120.592 120.200 0.035 0.000 2.112 100 E HA -0.001 4.349 4.350 0.000 0.000 0.190 100 E C 2.278 178.908 176.600 0.050 0.000 0.979 100 E CA 0.787 57.208 56.400 0.035 0.000 0.814 100 E CB -0.159 29.552 29.700 0.017 0.000 0.762 100 E HN 0.468 nan 8.360 nan 0.000 0.460 101 G N 1.325 110.156 108.800 0.051 0.000 2.402 101 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 101 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 101 G C 1.526 176.491 174.900 0.108 0.000 1.162 101 G CA 0.418 45.556 45.100 0.064 0.000 0.777 101 G HN 0.143 nan 8.290 nan 0.000 0.539 102 L N 1.506 122.790 121.223 0.103 0.000 1.989 102 L HA 0.090 4.430 4.340 0.000 0.000 0.211 102 L C 3.079 180.052 176.870 0.172 0.000 1.071 102 L CA 2.355 57.281 54.840 0.142 0.000 0.749 102 L CB -0.843 41.277 42.059 0.103 0.000 0.890 102 L HN 0.233 nan 8.230 nan 0.000 0.431 103 A N -0.403 122.498 122.820 0.136 0.000 1.908 103 A HA -0.210 4.110 4.320 0.000 0.000 0.218 103 A C 2.340 180.077 177.584 0.255 0.000 1.181 103 A CA 2.208 54.349 52.037 0.173 0.000 0.627 103 A CB -0.936 18.152 19.000 0.148 0.000 0.818 103 A HN 0.529 nan 8.150 nan 0.000 0.445 104 I N -1.284 119.385 120.570 0.165 0.000 2.226 104 I HA -0.270 3.900 4.170 0.000 0.000 0.245 104 I C 2.529 178.744 176.117 0.162 0.000 1.100 104 I CA 1.831 63.209 61.300 0.128 0.000 1.374 104 I CB -0.408 37.628 38.000 0.061 0.000 1.057 104 I HN 0.651 nan 8.210 nan 0.000 0.413 105 H N 1.228 120.346 119.070 0.080 0.000 2.319 105 H HA -0.229 4.327 4.556 0.000 0.000 0.299 105 H C 2.187 177.554 175.328 0.065 0.000 1.092 105 H CA 2.029 58.116 56.048 0.064 0.000 1.302 105 H CB -0.169 29.623 29.762 0.050 0.000 1.373 105 H HN 0.326 nan 8.280 nan 0.000 0.497 106 Q N -1.097 118.610 119.800 -0.155 0.000 2.124 106 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 106 Q C 2.115 178.005 176.000 -0.183 0.000 0.977 106 Q CA 1.603 57.260 55.803 -0.244 0.000 0.850 106 Q CB -0.090 28.581 28.738 -0.112 0.000 0.901 106 Q HN 0.700 nan 8.270 nan 0.000 0.429 107 H N -0.064 118.949 119.070 -0.096 0.000 2.389 107 H HA -0.031 4.525 4.556 0.000 0.000 0.299 107 H C 1.986 177.262 175.328 -0.086 0.000 1.081 107 H CA 1.381 57.386 56.048 -0.071 0.000 1.345 107 H CB -0.041 29.698 29.762 -0.037 0.000 1.393 107 H HN 0.315 nan 8.280 nan 0.000 0.520 108 A N 0.918 123.761 122.820 0.039 0.000 1.877 108 A HA -0.171 4.149 4.320 0.000 0.000 0.216 108 A C 2.123 179.662 177.584 -0.075 0.000 1.186 108 A CA 1.629 53.663 52.037 -0.005 0.000 0.620 108 A CB -0.179 18.837 19.000 0.027 0.000 0.822 108 A HN 0.286 nan 8.150 nan 0.000 0.443 109 E N 0.065 120.163 120.200 -0.171 0.000 2.160 109 E HA -0.139 4.211 4.350 0.000 0.000 0.195 109 E C 2.261 178.761 176.600 -0.168 0.000 0.991 109 E CA 1.193 57.483 56.400 -0.184 0.000 0.810 109 E CB -0.606 28.921 29.700 -0.289 0.000 0.742 109 E HN 0.589 nan 8.360 nan 0.000 0.466 110 A N 1.501 124.230 122.820 -0.151 0.000 1.873 110 A HA -0.088 4.232 4.320 0.000 0.000 0.215 110 A C 1.594 179.102 177.584 -0.127 0.000 1.186 110 A CA 0.935 52.891 52.037 -0.134 0.000 0.616 110 A CB -0.779 18.143 19.000 -0.131 0.000 0.823 110 A HN 0.313 nan 8.150 nan 0.000 0.442 114 R N 1.549 121.951 120.500 -0.163 0.000 2.092 114 R HA 0.118 4.458 4.340 0.000 0.000 0.231 114 R C 1.684 177.956 176.300 -0.046 0.000 1.119 114 R CA 1.756 57.813 56.100 -0.072 0.000 0.970 114 R CB -0.855 29.410 30.300 -0.057 0.000 0.864 114 R HN 0.332 nan 8.270 nan 0.000 0.440 115 V N 1.707 121.578 119.914 -0.071 0.000 2.427 115 V HA -0.197 3.923 4.120 0.000 0.000 0.248 115 V C 2.177 178.301 176.094 0.051 0.000 1.051 115 V CA 1.918 64.208 62.300 -0.017 0.000 1.048 115 V CB -0.823 30.994 31.823 -0.010 0.000 0.666 115 V HN 0.451 nan 8.190 nan 0.000 0.456 116 H N -0.030 119.030 119.070 -0.017 0.000 2.290 116 H HA -0.192 4.364 4.556 0.000 0.000 0.298 116 H C 2.274 177.618 175.328 0.026 0.000 1.087 116 H CA 1.462 57.522 56.048 0.020 0.000 1.291 116 H CB -0.029 29.830 29.762 0.162 0.000 1.369 116 H HN 0.404 nan 8.280 nan 0.000 0.492 117 D N 0.554 121.066 120.400 0.186 0.000 2.116 117 D HA -0.149 4.491 4.640 0.000 0.000 0.193 117 D C 2.059 178.402 176.300 0.071 0.000 0.998 117 D CA 1.342 55.421 54.000 0.133 0.000 0.836 117 D CB -0.277 40.568 40.800 0.076 0.000 0.951 117 D HN 0.512 nan 8.370 nan 0.000 0.449 118 E N -0.004 120.211 120.200 0.026 0.000 2.033 118 E HA -0.208 4.143 4.350 0.000 0.000 0.199 118 E C 2.134 178.722 176.600 -0.021 0.000 1.011 118 E CA 0.699 57.105 56.400 0.010 0.000 0.815 118 E CB -0.298 29.407 29.700 0.009 0.000 0.755 118 E HN 0.142 nan 8.360 nan 0.000 0.451 119 L N 0.200 121.355 121.223 -0.113 0.000 2.042 119 L HA -0.168 4.172 4.340 0.000 0.000 0.210 119 L C 1.928 178.645 176.870 -0.255 0.000 1.076 119 L CA 1.774 56.451 54.840 -0.271 0.000 0.749 119 L CB -0.262 41.454 42.059 -0.571 0.000 0.893 119 L HN 0.090 nan 8.230 nan 0.000 0.432 120 F N -1.778 118.207 119.950 0.059 0.000 2.714 120 F HA 0.227 4.754 4.527 0.000 0.000 0.294 120 F C 2.306 178.124 175.800 0.029 0.000 1.120 120 F CA 0.200 58.222 58.000 0.037 0.000 1.398 120 F CB -0.500 38.523 39.000 0.038 0.000 1.120 120 F HN 0.095 nan 8.300 nan 0.000 0.589 121 A N 1.702 124.635 122.820 0.189 0.000 1.948 121 A HA -0.181 4.139 4.320 0.000 0.000 0.220 121 A C 0.001 177.637 177.584 0.087 0.000 1.177 121 A CA 1.660 53.768 52.037 0.118 0.000 0.636 121 A CB -2.013 17.034 19.000 0.080 0.000 0.815 121 A HN 0.234 nan 8.150 nan 0.000 0.449 122 P HA 0.008 nan 4.420 nan 0.000 0.223 122 P C 0.299 177.632 177.300 0.055 0.000 1.151 122 P CA 0.622 63.754 63.100 0.052 0.000 0.787 122 P CB -0.147 31.574 31.700 0.035 0.000 0.788 123 L N 0.730 122.002 121.223 0.082 0.000 2.395 123 L HA 0.199 4.539 4.340 0.000 0.000 0.269 123 L C 1.387 178.283 176.870 0.043 0.000 1.133 123 L CA -0.651 54.227 54.840 0.063 0.000 0.812 123 L CB 0.480 42.590 42.059 0.084 0.000 1.125 123 L HN -0.026 nan 8.230 nan 0.000 0.452 124 T N -1.378 113.190 114.554 0.023 0.000 2.766 124 T HA 0.147 4.497 4.350 0.000 0.000 0.295 124 T C -1.544 173.159 174.700 0.005 0.000 1.024 124 T CA -1.344 60.763 62.100 0.013 0.000 1.018 124 T CB 0.897 69.767 68.868 0.005 0.000 1.002 124 T HN 0.484 nan 8.240 nan 0.000 0.532 125 P HA -0.091 nan 4.420 nan 0.000 0.217 125 P C 1.911 179.198 177.300 -0.021 0.000 1.150 125 P CA 1.466 64.560 63.100 -0.010 0.000 0.832 125 P CB -0.438 31.258 31.700 -0.007 0.000 0.787 126 V N -1.468 118.435 119.914 -0.019 0.000 2.427 126 V HA -0.169 3.951 4.120 0.000 0.000 0.248 126 V C 2.269 178.348 176.094 -0.026 0.000 1.051 126 V CA 1.580 63.865 62.300 -0.025 0.000 1.048 126 V CB -1.726 30.083 31.823 -0.023 0.000 0.666 126 V HN -0.005 nan 8.190 nan 0.000 0.456 127 E N 0.258 120.447 120.200 -0.018 0.000 2.077 127 E HA -0.238 4.112 4.350 0.000 0.000 0.193 127 E C 2.433 179.015 176.600 -0.031 0.000 0.989 127 E CA 1.794 58.184 56.400 -0.015 0.000 0.800 127 E CB -0.222 29.477 29.700 -0.002 0.000 0.746 127 E HN 0.737 nan 8.360 nan 0.000 0.452 128 Q N 0.154 119.928 119.800 -0.045 0.000 2.061 128 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 128 Q C 2.280 178.219 176.000 -0.102 0.000 0.984 128 Q CA 1.399 57.140 55.803 -0.103 0.000 0.846 128 Q CB -0.218 28.457 28.738 -0.106 0.000 0.902 128 Q HN 0.228 nan 8.270 nan 0.000 0.421 129 A N 0.569 123.351 122.820 -0.064 0.000 1.908 129 A HA -0.193 4.127 4.320 0.000 0.000 0.218 129 A C 2.261 179.835 177.584 -0.017 0.000 1.181 129 A CA 1.948 53.957 52.037 -0.046 0.000 0.627 129 A CB -0.924 18.051 19.000 -0.042 0.000 0.818 129 A HN 0.339 nan 8.150 nan 0.000 0.445 130 T N 0.195 114.740 114.554 -0.016 0.000 2.746 130 T HA -0.104 4.246 4.350 0.000 0.000 0.267 130 T C 1.832 176.553 174.700 0.036 0.000 1.039 130 T CA 1.252 63.363 62.100 0.019 0.000 1.142 130 T CB -0.346 68.523 68.868 0.001 0.000 0.866 130 T HN 0.360 nan 8.240 nan 0.000 0.444 131 L N 1.753 122.965 121.223 -0.019 0.000 2.012 131 L HA -0.132 4.208 4.340 0.000 0.000 0.210 131 L C 2.779 179.619 176.870 -0.050 0.000 1.073 131 L CA 1.737 56.552 54.840 -0.042 0.000 0.748 131 L CB -0.543 41.463 42.059 -0.089 0.000 0.891 131 L HN 0.284 nan 8.230 nan 0.000 0.431 132 V N -2.918 116.954 119.914 -0.070 0.000 2.392 132 V HA -0.333 3.787 4.120 0.000 0.000 0.249 132 V C 2.400 178.492 176.094 -0.004 0.000 1.059 132 V CA 2.235 64.499 62.300 -0.060 0.000 1.051 132 V CB -1.229 30.554 31.823 -0.067 0.000 0.658 132 V HN 0.596 nan 8.190 nan 0.000 0.455 133 H N 0.598 119.636 119.070 -0.054 0.000 2.353 133 H HA 0.005 4.561 4.556 0.000 0.000 0.300 133 H C 1.897 177.208 175.328 -0.029 0.000 1.090 133 H CA 2.342 58.368 56.048 -0.036 0.000 1.327 133 H CB -0.287 29.455 29.762 -0.034 0.000 1.383 133 H HN 0.468 nan 8.280 nan 0.000 0.508 134 L N -0.661 120.510 121.223 -0.086 0.000 2.156 134 L HA -0.103 4.237 4.340 0.000 0.000 0.208 134 L C 2.010 178.812 176.870 -0.112 0.000 1.095 134 L CA 0.182 54.947 54.840 -0.125 0.000 0.770 134 L CB -0.235 41.802 42.059 -0.036 0.000 0.914 134 L HN 0.263 nan 8.230 nan 0.000 0.439 135 L N -0.195 120.982 121.223 -0.078 0.000 2.027 135 L HA -0.206 4.134 4.340 0.000 0.000 0.206 135 L C 2.209 179.042 176.870 -0.062 0.000 1.074 135 L CA 1.728 56.538 54.840 -0.049 0.000 0.745 135 L CB -0.882 41.160 42.059 -0.028 0.000 0.898 135 L HN 0.214 nan 8.230 nan 0.000 0.433 136 D N -0.982 119.364 120.400 -0.090 0.000 2.144 136 D HA -0.177 4.464 4.640 0.000 0.000 0.199 136 D C 2.196 178.425 176.300 -0.119 0.000 0.984 136 D CA 0.707 54.654 54.000 -0.090 0.000 0.834 136 D CB -0.020 40.728 40.800 -0.086 0.000 0.955 136 D HN 0.338 nan 8.370 nan 0.000 0.465 137 Q N 0.120 119.799 119.800 -0.201 0.000 2.135 137 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 137 Q C 2.527 178.480 176.000 -0.079 0.000 0.981 137 Q CA 0.616 56.314 55.803 -0.175 0.000 0.856 137 Q CB -0.711 27.891 28.738 -0.227 0.000 0.902 137 Q HN 0.384 nan 8.270 nan 0.000 0.425 138 C N 0.100 119.364 119.300 -0.060 0.000 2.442 138 C HA -0.149 4.311 4.460 0.000 0.000 0.279 138 C C 2.733 177.717 174.990 -0.009 0.000 1.237 138 C CA 0.426 59.431 59.018 -0.022 0.000 1.722 138 C CB -1.115 26.619 27.740 -0.009 0.000 2.056 138 C HN 0.361 nan 8.230 nan 0.000 0.469 139 L N 1.398 122.615 121.223 -0.010 0.000 2.027 139 L HA -0.019 4.321 4.340 0.000 0.000 0.206 139 L C 2.779 179.645 176.870 -0.005 0.000 1.074 139 L CA 2.202 57.041 54.840 -0.001 0.000 0.745 139 L CB -1.545 40.516 42.059 0.003 0.000 0.898 139 L HN 0.323 nan 8.230 nan 0.000 0.433 140 A N -0.469 122.340 122.820 -0.017 0.000 1.883 140 A HA -0.174 4.146 4.320 0.000 0.000 0.217 140 A C 2.225 179.805 177.584 -0.006 0.000 1.186 140 A CA 1.916 53.945 52.037 -0.013 0.000 0.624 140 A CB -0.971 18.013 19.000 -0.026 0.000 0.822 140 A HN 0.375 nan 8.150 nan 0.000 0.444 141 A N -1.457 121.359 122.820 -0.007 0.000 2.259 141 A HA 0.292 4.613 4.320 0.000 0.000 0.208 141 A C 1.157 178.746 177.584 0.010 0.000 1.201 141 A CA 0.698 52.739 52.037 0.006 0.000 0.824 141 A CB -0.344 18.666 19.000 0.016 0.000 0.838 141 A HN 0.598 nan 8.150 nan 0.000 0.485 142 Q N 0.000 119.804 119.800 0.007 0.000 2.315 142 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 142 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 142 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 142 Q HN 0.000 nan 8.270 nan 0.000 0.481