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 3f2k_1_A DATA FIRST_RESID 4 DATA SEQUENCE HELTENQKNR RFEVSSSLIL RNHNEPFLDR IVTCDEKWIL YDNRXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXHPKKV XVTIWWSAAG LIHYSFLNPG ETITSEKYAQ DATA SEQUENCE EIDEXNQKLQ RLQLXXXXRK GPILLHDNAR PHVAQPTLQK LNELGYEVLP DATA SEQUENCE HPPYSPDLLP TNYHVFKHLN NFLQGKRFHN QQDAENAFQE FVESQSTDFY DATA SEQUENCE ATGINQLISR WQKCVDCNGS YF 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.401 175.328 0.122 0.000 0.993 4 H CA 0.000 56.089 56.048 0.068 0.000 1.023 4 H CB 0.000 29.820 29.762 0.097 0.000 1.292 5 E N 4.838 124.706 120.200 -0.554 0.000 2.081 5 E HA 0.486 4.835 4.350 -0.003 0.000 0.276 5 E C -0.614 175.718 176.600 -0.448 0.000 0.950 5 E CA -0.718 55.495 56.400 -0.313 0.000 0.776 5 E CB 0.915 30.472 29.700 -0.238 0.000 1.094 5 E HN 0.607 nan 8.360 nan 0.000 0.402 6 L N 2.796 123.920 121.223 -0.165 0.000 2.416 6 L HA 0.299 4.637 4.340 -0.003 0.000 0.272 6 L C 1.522 178.324 176.870 -0.113 0.000 1.161 6 L CA -0.346 54.426 54.840 -0.114 0.000 0.845 6 L CB 1.169 43.114 42.059 -0.191 0.000 1.119 6 L HN 0.850 nan 8.230 nan 0.000 0.464 7 T N -1.282 113.231 114.554 -0.069 0.000 2.788 7 T HA 0.128 4.476 4.350 -0.003 0.000 0.280 7 T C 1.011 175.693 174.700 -0.031 0.000 0.984 7 T CA -0.802 61.268 62.100 -0.050 0.000 0.972 7 T CB 1.068 69.921 68.868 -0.025 0.000 1.039 7 T HN 0.521 nan 8.240 nan 0.000 0.530 8 E N 0.888 121.072 120.200 -0.027 0.000 2.106 8 E HA -0.115 4.234 4.350 -0.003 0.000 0.192 8 E C 2.043 178.637 176.600 -0.011 0.000 0.984 8 E CA 0.972 57.358 56.400 -0.024 0.000 0.806 8 E CB -0.388 29.295 29.700 -0.028 0.000 0.750 8 E HN 0.581 nan 8.360 nan 0.000 0.458 9 N N 1.186 119.887 118.700 0.003 0.000 2.188 9 N HA -0.130 4.609 4.740 -0.003 0.000 0.184 9 N C 1.882 177.415 175.510 0.038 0.000 1.018 9 N CA 0.842 53.903 53.050 0.018 0.000 0.858 9 N CB -0.209 38.293 38.487 0.025 0.000 0.989 9 N HN 0.330 nan 8.380 nan 0.000 0.426 10 Q N 0.807 120.637 119.800 0.049 0.000 2.079 10 Q HA -0.007 4.332 4.340 -0.003 0.000 0.200 10 Q C 1.853 177.879 176.000 0.044 0.000 0.974 10 Q CA 1.122 56.970 55.803 0.076 0.000 0.840 10 Q CB 0.048 28.853 28.738 0.111 0.000 0.898 10 Q HN 0.344 nan 8.270 nan 0.000 0.430 11 K N 0.328 120.734 120.400 0.010 0.000 2.057 11 K HA -0.104 4.214 4.320 -0.003 0.000 0.206 11 K C 1.783 178.426 176.600 0.071 0.000 1.050 11 K CA 1.141 57.437 56.287 0.016 0.000 0.935 11 K CB -0.057 32.436 32.500 -0.011 0.000 0.715 11 K HN 0.156 nan 8.250 nan 0.000 0.439 12 N N 1.107 119.830 118.700 0.039 0.000 2.069 12 N HA -0.188 4.550 4.740 -0.003 0.000 0.191 12 N C 1.771 177.341 175.510 0.100 0.000 1.031 12 N CA 1.204 54.281 53.050 0.045 0.000 0.852 12 N CB -0.305 38.181 38.487 -0.002 0.000 1.018 12 N HN 0.060 nan 8.380 nan 0.000 0.423 13 R N 1.465 122.009 120.500 0.073 0.000 2.091 13 R HA 0.047 4.385 4.340 -0.003 0.000 0.238 13 R C 2.084 178.428 176.300 0.074 0.000 1.136 13 R CA 1.380 57.520 56.100 0.067 0.000 0.959 13 R CB -0.233 30.099 30.300 0.053 0.000 0.856 13 R HN 0.233 nan 8.270 nan 0.000 0.437 14 R N -1.242 119.310 120.500 0.086 0.000 2.091 14 R HA -0.140 4.199 4.340 -0.003 0.000 0.238 14 R C 2.267 178.640 176.300 0.122 0.000 1.136 14 R CA 1.785 57.941 56.100 0.092 0.000 0.959 14 R CB -0.571 29.791 30.300 0.104 0.000 0.856 14 R HN 0.276 nan 8.270 nan 0.000 0.437 15 F N 1.722 121.681 119.950 0.015 0.000 2.113 15 F HA -0.170 4.357 4.527 -0.000 0.000 0.297 15 F C 2.492 178.284 175.800 -0.013 0.000 1.103 15 F CA 1.553 59.561 58.000 0.013 0.000 1.248 15 F CB -0.027 38.979 39.000 0.009 0.000 0.999 15 F HN 0.006 nan 8.300 nan 0.000 0.475 16 E N -0.010 120.366 120.200 0.294 0.000 2.038 16 E HA -0.204 4.145 4.350 -0.003 0.000 0.195 16 E C 2.186 178.779 176.600 -0.011 0.000 1.000 16 E CA 1.940 58.441 56.400 0.167 0.000 0.803 16 E CB -0.281 29.491 29.700 0.121 0.000 0.750 16 E HN 0.309 nan 8.360 nan 0.000 0.448 17 V N 0.678 120.567 119.914 -0.042 0.000 2.343 17 V HA -0.246 3.872 4.120 -0.003 0.000 0.247 17 V C 2.461 178.376 176.094 -0.299 0.000 1.051 17 V CA 1.881 64.097 62.300 -0.140 0.000 1.036 17 V CB -0.508 31.254 31.823 -0.102 0.000 0.654 17 V HN 0.250 nan 8.190 nan 0.000 0.451 18 S N -0.184 115.357 115.700 -0.266 0.000 2.353 18 S HA -0.252 4.217 4.470 -0.003 0.000 0.222 18 S C 2.265 176.642 174.600 -0.372 0.000 1.035 18 S CA 1.955 59.941 58.200 -0.357 0.000 1.025 18 S CB -0.493 62.639 63.200 -0.114 0.000 0.902 18 S HN 0.627 nan 8.310 nan 0.000 0.440 19 S N 1.016 116.499 115.700 -0.362 0.000 2.370 19 S HA -0.106 4.363 4.470 -0.003 0.000 0.226 19 S C 2.053 176.535 174.600 -0.195 0.000 1.033 19 S CA 1.729 59.744 58.200 -0.309 0.000 1.011 19 S CB -0.471 62.514 63.200 -0.358 0.000 0.852 19 S HN 0.441 nan 8.310 nan 0.000 0.457 20 S N 1.201 116.787 115.700 -0.190 0.000 2.383 20 S HA 0.105 4.573 4.470 -0.003 0.000 0.227 20 S C 1.768 176.254 174.600 -0.189 0.000 1.026 20 S CA 1.207 59.320 58.200 -0.146 0.000 0.981 20 S CB -0.387 62.740 63.200 -0.122 0.000 0.818 20 S HN 0.474 nan 8.310 nan 0.000 0.472 21 L N 0.770 121.762 121.223 -0.385 0.000 2.109 21 L HA -0.011 4.327 4.340 -0.003 0.000 0.207 21 L C 2.103 178.812 176.870 -0.268 0.000 1.086 21 L CA 0.885 55.410 54.840 -0.525 0.000 0.760 21 L CB -0.551 40.643 42.059 -1.442 0.000 0.910 21 L HN 0.299 nan 8.230 nan 0.000 0.437 22 I N -0.108 120.357 120.570 -0.175 0.000 2.179 22 I HA -0.329 3.840 4.170 -0.003 0.000 0.242 22 I C 2.432 178.610 176.117 0.102 0.000 1.088 22 I CA 1.474 62.840 61.300 0.111 0.000 1.357 22 I CB -0.304 37.748 38.000 0.086 0.000 1.051 22 I HN 0.194 nan 8.210 nan 0.000 0.409 23 L N 0.214 121.462 121.223 0.041 0.000 2.046 23 L HA -0.211 4.128 4.340 -0.003 0.000 0.208 23 L C 2.794 179.745 176.870 0.135 0.000 1.077 23 L CA 1.314 56.206 54.840 0.087 0.000 0.747 23 L CB -0.596 41.486 42.059 0.038 0.000 0.896 23 L HN 0.210 nan 8.230 nan 0.000 0.432 24 R N 0.555 121.123 120.500 0.114 0.000 2.080 24 R HA -0.251 4.087 4.340 -0.003 0.000 0.236 24 R C 2.135 178.633 176.300 0.329 0.000 1.137 24 R CA 2.332 58.539 56.100 0.178 0.000 0.943 24 R CB -0.287 30.083 30.300 0.116 0.000 0.846 24 R HN 0.289 nan 8.270 nan 0.000 0.431 25 N N -0.478 118.466 118.700 0.407 0.000 2.223 25 N HA -0.206 4.533 4.740 -0.003 0.000 0.185 25 N C 1.727 177.325 175.510 0.146 0.000 1.016 25 N CA 1.630 54.802 53.050 0.203 0.000 0.863 25 N CB -0.146 38.322 38.487 -0.032 0.000 0.983 25 N HN 0.365 nan 8.380 nan 0.000 0.429 26 H N 0.013 119.129 119.070 0.077 0.000 2.357 26 H HA 0.076 4.631 4.556 -0.003 0.000 0.301 26 H C 1.583 176.939 175.328 0.048 0.000 1.082 26 H CA 1.849 57.923 56.048 0.044 0.000 1.342 26 H CB -0.214 29.569 29.762 0.035 0.000 1.389 26 H HN 0.237 nan 8.280 nan 0.000 0.511 27 N N 0.544 119.249 118.700 0.008 0.000 2.084 27 N HA -0.094 4.644 4.740 -0.003 0.000 0.190 27 N C -0.313 175.180 175.510 -0.028 0.000 1.030 27 N CA 1.472 54.498 53.050 -0.041 0.000 0.849 27 N CB 0.147 38.657 38.487 0.037 0.000 1.012 27 N HN 0.598 nan 8.380 nan 0.000 0.423 28 E N -0.125 120.107 120.200 0.054 0.000 2.649 28 E HA 0.267 4.615 4.350 -0.003 0.000 0.310 28 E C -2.783 173.915 176.600 0.162 0.000 1.036 28 E CA -1.504 54.940 56.400 0.074 0.000 0.772 28 E CB 1.944 31.690 29.700 0.076 0.000 1.513 28 E HN 0.030 nan 8.360 nan 0.000 0.384 29 P HA -0.064 nan 4.420 nan 0.000 0.262 29 P C -0.370 176.997 177.300 0.112 0.000 1.182 29 P CA 0.286 63.402 63.100 0.028 0.000 0.761 29 P CB 0.069 31.755 31.700 -0.024 0.000 0.795 30 F N 1.008 120.986 119.950 0.046 0.000 2.856 30 F HA 0.310 4.835 4.527 -0.003 0.000 0.338 30 F C 1.080 176.907 175.800 0.045 0.000 1.100 30 F CA -0.217 57.805 58.000 0.036 0.000 1.150 30 F CB -0.795 38.227 39.000 0.036 0.000 1.101 30 F HN -0.040 nan 8.300 nan 0.000 0.548 31 L N 2.027 123.045 121.223 -0.342 0.000 2.081 31 L HA -0.247 4.091 4.340 -0.003 0.000 0.212 31 L C 2.475 179.328 176.870 -0.029 0.000 1.080 31 L CA 2.097 56.821 54.840 -0.193 0.000 0.754 31 L CB -0.788 41.133 42.059 -0.230 0.000 0.893 31 L HN 0.387 nan 8.230 nan 0.000 0.433 32 D N 0.545 120.937 120.400 -0.013 0.000 2.263 32 D HA -0.231 4.407 4.640 -0.003 0.000 0.208 32 D C 1.814 178.131 176.300 0.028 0.000 0.971 32 D CA 1.137 55.143 54.000 0.009 0.000 0.867 32 D CB -0.169 40.635 40.800 0.006 0.000 0.929 32 D HN 0.386 nan 8.370 nan 0.000 0.492 33 R N -0.201 120.338 120.500 0.066 0.000 2.334 33 R HA 0.333 4.672 4.340 -0.003 0.000 0.216 33 R C 0.639 176.969 176.300 0.051 0.000 0.905 33 R CA -0.274 55.855 56.100 0.049 0.000 1.064 33 R CB 0.473 30.810 30.300 0.062 0.000 1.046 33 R HN 0.195 nan 8.270 nan 0.000 0.508 34 I N 1.594 122.210 120.570 0.078 0.000 2.556 34 I HA 0.011 4.179 4.170 -0.003 0.000 0.284 34 I C -0.086 176.010 176.117 -0.034 0.000 1.114 34 I CA -0.045 61.283 61.300 0.048 0.000 1.418 34 I CB 1.078 39.110 38.000 0.053 0.000 1.394 34 I HN -0.206 nan 8.210 nan 0.000 0.552 35 V N 5.682 125.586 119.914 -0.017 0.000 2.513 35 V HA 0.485 4.603 4.120 -0.003 0.000 0.299 35 V C 0.064 176.075 176.094 -0.138 0.000 1.035 35 V CA -0.271 62.011 62.300 -0.031 0.000 0.889 35 V CB 1.906 33.822 31.823 0.156 0.000 0.988 35 V HN 0.791 nan 8.190 nan 0.000 0.440 36 T N 3.350 117.686 114.554 -0.364 0.000 2.896 36 T HA 0.746 5.095 4.350 -0.003 0.000 0.297 36 T C -1.055 173.355 174.700 -0.483 0.000 1.108 36 T CA -0.212 61.611 62.100 -0.463 0.000 1.004 36 T CB 1.383 69.846 68.868 -0.675 0.000 1.159 36 T HN 1.206 nan 8.240 nan 0.000 0.499 37 C N 1.992 121.059 119.300 -0.389 0.000 3.312 37 C HA 0.937 5.395 4.460 -0.003 0.000 0.332 37 C C -1.954 172.869 174.990 -0.278 0.000 1.340 37 C CA -0.694 58.062 59.018 -0.437 0.000 1.265 37 C CB 1.160 28.235 27.740 -1.108 0.000 1.563 37 C HN 0.941 nan 8.230 nan 0.000 0.471 38 D N -0.127 120.151 120.400 -0.204 0.000 2.622 38 D HA 0.587 5.225 4.640 -0.003 0.000 0.255 38 D C -1.462 174.924 176.300 0.143 0.000 1.246 38 D CA -0.057 53.947 54.000 0.007 0.000 0.795 38 D CB 2.205 43.035 40.800 0.050 0.000 1.369 38 D HN 0.778 nan 8.370 nan 0.000 0.425 39 E N 0.541 120.848 120.200 0.180 0.000 2.204 39 E HA 0.571 4.919 4.350 -0.003 0.000 0.276 39 E C -0.731 175.881 176.600 0.020 0.000 0.974 39 E CA -0.637 55.791 56.400 0.046 0.000 0.815 39 E CB 1.850 31.508 29.700 -0.070 0.000 1.119 39 E HN 0.251 nan 8.360 nan 0.000 0.393 40 K N 2.162 122.390 120.400 -0.287 0.000 2.501 40 K HA 0.327 4.646 4.320 -0.003 0.000 0.252 40 K C -1.460 174.876 176.600 -0.440 0.000 0.934 40 K CA -0.746 55.249 56.287 -0.486 0.000 0.797 40 K CB 0.935 32.705 32.500 -1.216 0.000 1.270 40 K HN 0.456 nan 8.250 nan 0.000 0.431 41 W N 5.191 126.408 121.300 -0.137 0.000 2.419 41 W HA 0.313 4.971 4.660 -0.003 0.000 0.312 41 W C 0.031 176.521 176.519 -0.048 0.000 1.323 41 W CA -0.431 56.879 57.345 -0.058 0.000 1.293 41 W CB 0.452 29.897 29.460 -0.024 0.000 1.324 41 W HN 0.270 nan 8.180 nan 0.000 0.512 42 I N 5.656 126.356 120.570 0.217 0.000 2.297 42 I HA 0.142 4.310 4.170 -0.003 0.000 0.291 42 I C 0.230 176.558 176.117 0.352 0.000 1.033 42 I CA -0.719 60.710 61.300 0.216 0.000 1.253 42 I CB 0.317 38.436 38.000 0.199 0.000 1.396 42 I HN 0.138 nan 8.210 nan 0.000 0.476 43 L N 6.148 127.547 121.223 0.293 0.000 2.439 43 L HA 0.039 4.377 4.340 -0.003 0.000 0.269 43 L C 0.725 177.860 176.870 0.442 0.000 1.179 43 L CA -0.148 54.872 54.840 0.300 0.000 0.828 43 L CB 0.368 42.520 42.059 0.155 0.000 1.106 43 L HN 0.536 nan 8.230 nan 0.000 0.467 44 Y N -0.568 119.837 120.300 0.175 0.000 2.286 44 Y HA -0.072 4.476 4.550 -0.003 0.000 0.293 44 Y C 1.107 176.985 175.900 -0.036 0.000 1.124 44 Y CA 0.426 58.652 58.100 0.210 0.000 1.178 44 Y CB -0.072 38.483 38.460 0.158 0.000 1.010 44 Y HN 0.509 nan 8.280 nan 0.000 0.536 45 D N -0.039 120.429 120.400 0.114 0.000 2.441 45 D HA 0.114 4.753 4.640 -0.003 0.000 0.231 45 D C -0.436 175.834 176.300 -0.051 0.000 1.073 45 D CA -0.121 53.861 54.000 -0.029 0.000 0.850 45 D CB 0.189 40.989 40.800 -0.001 0.000 1.062 45 D HN 0.119 nan 8.370 nan 0.000 0.524 46 N N 2.522 121.146 118.700 -0.126 0.000 2.321 46 N HA 0.077 4.816 4.740 -0.003 0.000 0.242 46 N C 0.918 176.380 175.510 -0.080 0.000 1.141 46 N CA -0.132 52.864 53.050 -0.090 0.000 0.864 46 N CB 0.688 39.110 38.487 -0.108 0.000 1.100 46 N HN 0.435 nan 8.380 nan 0.000 0.510 70 P HA 0.483 nan 4.420 nan 0.000 0.262 70 P C 0.115 177.310 177.300 -0.174 0.000 1.182 70 P CA 0.684 63.718 63.100 -0.110 0.000 0.761 70 P CB 0.182 31.837 31.700 -0.076 0.000 0.795 71 K N 2.520 122.761 120.400 -0.264 0.000 2.258 71 K HA 0.501 4.820 4.320 -0.003 0.000 0.264 71 K C 0.396 176.754 176.600 -0.402 0.000 1.007 71 K CA -0.178 55.796 56.287 -0.522 0.000 0.941 71 K CB 0.175 32.058 32.500 -1.030 0.000 0.966 71 K HN 0.807 nan 8.250 nan 0.000 0.480 72 K N -1.287 118.964 120.400 -0.247 0.000 2.575 72 K HA 0.743 5.062 4.320 -0.003 0.000 0.279 72 K C -1.411 175.484 176.600 0.491 0.000 0.969 72 K CA -0.859 55.583 56.287 0.257 0.000 0.868 72 K CB 1.752 34.383 32.500 0.218 0.000 1.457 72 K HN 0.452 nan 8.250 nan 0.000 0.426 76 T N 6.521 120.877 114.554 -0.329 0.000 2.841 76 T HA 0.655 5.004 4.350 -0.003 0.000 0.285 76 T C -0.763 173.878 174.700 -0.097 0.000 0.991 76 T CA -0.156 61.855 62.100 -0.148 0.000 0.966 76 T CB 1.425 70.270 68.868 -0.038 0.000 0.962 76 T HN 0.744 nan 8.240 nan 0.000 0.438 77 I N 2.698 123.250 120.570 -0.030 0.000 2.509 77 I HA 0.679 4.847 4.170 -0.003 0.000 0.293 77 I C -1.751 174.436 176.117 0.117 0.000 1.020 77 I CA -1.083 60.334 61.300 0.196 0.000 1.088 77 I CB 1.475 39.696 38.000 0.368 0.000 1.267 77 I HN 0.665 nan 8.210 nan 0.000 0.430 78 W N 8.166 129.658 121.300 0.320 0.000 2.702 78 W HA 0.626 5.284 4.660 -0.002 0.000 0.331 78 W C -1.123 175.618 176.519 0.369 0.000 1.049 78 W CA -0.210 57.288 57.345 0.255 0.000 1.230 78 W CB 1.248 30.793 29.460 0.142 0.000 1.408 78 W HN 0.453 nan 8.180 nan 0.000 0.492 79 W N 1.050 122.462 121.300 0.186 0.000 3.059 79 W HA 0.678 5.337 4.660 -0.002 0.000 0.329 79 W C -1.155 175.391 176.519 0.044 0.000 1.246 79 W CA -1.217 56.151 57.345 0.039 0.000 1.190 79 W CB 0.446 29.873 29.460 -0.055 0.000 1.423 79 W HN 0.486 nan 8.180 nan 0.000 0.571 80 S N -0.194 115.622 115.700 0.193 0.000 2.811 80 S HA 0.710 5.179 4.470 -0.003 0.000 0.311 80 S C 0.730 175.487 174.600 0.262 0.000 1.152 80 S CA -0.055 58.180 58.200 0.059 0.000 0.864 80 S CB 1.457 64.679 63.200 0.037 0.000 1.226 80 S HN 1.259 nan 8.310 nan 0.000 0.541 81 A N 0.225 123.136 122.820 0.152 0.000 2.070 81 A HA 0.240 4.559 4.320 -0.003 0.000 0.220 81 A C 2.127 179.826 177.584 0.192 0.000 1.159 81 A CA 1.754 53.908 52.037 0.195 0.000 0.656 81 A CB -1.500 17.549 19.000 0.082 0.000 0.800 81 A HN 1.352 nan 8.150 nan 0.000 0.453 82 A N -1.687 121.212 122.820 0.133 0.000 2.067 82 A HA 0.470 4.788 4.320 -0.003 0.000 0.217 82 A C 1.320 178.967 177.584 0.106 0.000 1.156 82 A CA 1.537 53.635 52.037 0.102 0.000 0.683 82 A CB -0.497 18.537 19.000 0.057 0.000 0.808 82 A HN 1.837 nan 8.150 nan 0.000 0.455 83 G N -2.028 106.815 108.800 0.071 0.000 2.362 83 G HA2 0.356 4.314 3.960 -0.003 0.000 0.288 83 G HA3 0.356 4.314 3.960 -0.003 0.000 0.288 83 G C -1.154 173.464 174.900 -0.470 0.000 1.305 83 G CA -0.401 44.577 45.100 -0.203 0.000 0.910 83 G HN 0.801 nan 8.290 nan 0.000 0.518 84 L N 0.733 121.523 121.223 -0.722 0.000 2.455 84 L HA 0.583 4.921 4.340 -0.003 0.000 0.272 84 L C 1.068 177.928 176.870 -0.016 0.000 1.174 84 L CA 0.353 54.977 54.840 -0.360 0.000 0.869 84 L CB 0.276 42.227 42.059 -0.180 0.000 1.130 84 L HN 0.550 nan 8.230 nan 0.000 0.474 85 I N 2.699 123.355 120.570 0.143 0.000 2.900 85 I HA 0.172 4.341 4.170 -0.003 0.000 0.251 85 I C -0.268 175.984 176.117 0.225 0.000 1.102 85 I CA -0.013 61.384 61.300 0.162 0.000 1.457 85 I CB 0.120 38.222 38.000 0.171 0.000 1.285 85 I HN 0.694 nan 8.210 nan 0.000 0.459 86 H N 0.017 119.213 119.070 0.209 0.000 3.085 86 H HA 0.453 5.007 4.556 -0.003 0.000 0.356 86 H C -1.640 173.927 175.328 0.398 0.000 1.178 86 H CA -1.158 54.968 56.048 0.130 0.000 1.214 86 H CB 1.316 31.008 29.762 -0.116 0.000 1.881 86 H HN 0.103 nan 8.280 nan 0.000 0.538 87 Y N 1.125 121.222 120.300 -0.339 0.000 2.625 87 Y HA 0.772 5.321 4.550 -0.003 0.000 0.338 87 Y C -1.370 174.169 175.900 -0.602 0.000 1.123 87 Y CA -0.570 57.331 58.100 -0.332 0.000 1.046 87 Y CB 1.451 39.877 38.460 -0.057 0.000 1.299 87 Y HN 0.775 nan 8.280 nan 0.000 0.464 88 S N 0.735 116.190 115.700 -0.409 0.000 2.547 88 S HA 0.771 5.239 4.470 -0.003 0.000 0.270 88 S C -1.900 172.408 174.600 -0.486 0.000 1.150 88 S CA -0.852 57.148 58.200 -0.333 0.000 0.850 88 S CB 1.345 64.461 63.200 -0.140 0.000 1.118 88 S HN 0.586 nan 8.310 nan 0.000 0.461 89 F N 0.961 120.889 119.950 -0.036 0.000 2.495 89 F HA 0.589 5.115 4.527 -0.002 0.000 0.327 89 F C -0.124 175.658 175.800 -0.030 0.000 1.103 89 F CA -1.010 56.953 58.000 -0.063 0.000 0.949 89 F CB 1.591 40.563 39.000 -0.047 0.000 1.142 89 F HN 0.593 nan 8.300 nan 0.000 0.457 90 L N 4.014 125.294 121.223 0.094 0.000 2.418 90 L HA 0.259 4.598 4.340 -0.003 0.000 0.274 90 L C -0.541 176.408 176.870 0.131 0.000 1.135 90 L CA 0.240 55.125 54.840 0.075 0.000 0.870 90 L CB -0.297 41.757 42.059 -0.008 0.000 1.154 90 L HN 0.581 nan 8.230 nan 0.000 0.462 91 N N 5.851 124.623 118.700 0.119 0.000 2.472 91 N HA 0.504 5.242 4.740 -0.003 0.000 0.289 91 N C -2.520 173.050 175.510 0.100 0.000 1.156 91 N CA -1.508 51.609 53.050 0.111 0.000 0.940 91 N CB 0.557 39.099 38.487 0.093 0.000 1.200 91 N HN 0.474 nan 8.380 nan 0.000 0.511 92 P HA -0.017 nan 4.420 nan 0.000 0.263 92 P C 0.814 178.155 177.300 0.068 0.000 1.175 92 P CA 0.819 63.965 63.100 0.078 0.000 0.761 92 P CB 0.439 32.178 31.700 0.065 0.000 0.794 93 G N 2.113 110.952 108.800 0.064 0.000 2.358 93 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.224 93 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.224 93 G C -0.022 174.915 174.900 0.061 0.000 1.073 93 G CA -0.228 44.905 45.100 0.055 0.000 0.635 93 G HN 0.582 nan 8.290 nan 0.000 0.509 94 E N 1.762 122.005 120.200 0.071 0.000 2.354 94 E HA 0.495 4.844 4.350 -0.003 0.000 0.269 94 E C 0.449 177.100 176.600 0.084 0.000 1.036 94 E CA 0.506 56.951 56.400 0.076 0.000 0.876 94 E CB 0.926 30.675 29.700 0.081 0.000 1.009 94 E HN 0.482 nan 8.360 nan 0.000 0.416 95 T N -1.058 113.544 114.554 0.080 0.000 2.887 95 T HA 0.498 4.847 4.350 -0.003 0.000 0.288 95 T C 0.115 174.869 174.700 0.090 0.000 1.021 95 T CA -0.866 61.284 62.100 0.084 0.000 1.000 95 T CB 0.642 69.551 68.868 0.069 0.000 1.034 95 T HN 0.312 nan 8.240 nan 0.000 0.467 96 I N 3.636 124.261 120.570 0.092 0.000 2.213 96 I HA 0.231 4.400 4.170 -0.003 0.000 0.295 96 I C 0.877 177.036 176.117 0.070 0.000 1.172 96 I CA -0.283 61.069 61.300 0.087 0.000 1.443 96 I CB -0.726 37.325 38.000 0.085 0.000 1.491 96 I HN 0.858 nan 8.210 nan 0.000 0.652 97 T N -0.911 113.696 114.554 0.089 0.000 2.926 97 T HA 0.276 4.625 4.350 -0.003 0.000 0.289 97 T C 1.140 175.908 174.700 0.113 0.000 1.054 97 T CA -0.363 61.783 62.100 0.077 0.000 1.015 97 T CB 1.775 70.686 68.868 0.072 0.000 1.167 97 T HN 0.365 nan 8.240 nan 0.000 0.526 98 S N 0.058 115.815 115.700 0.095 0.000 2.423 98 S HA -0.107 4.362 4.470 -0.003 0.000 0.231 98 S C 1.488 176.185 174.600 0.161 0.000 1.014 98 S CA 0.863 59.148 58.200 0.141 0.000 0.965 98 S CB -0.658 62.601 63.200 0.099 0.000 0.785 98 S HN 0.774 nan 8.310 nan 0.000 0.495 99 E N 1.879 122.145 120.200 0.110 0.000 2.051 99 E HA -0.063 4.285 4.350 -0.003 0.000 0.192 99 E C 2.044 178.704 176.600 0.100 0.000 0.991 99 E CA 1.292 57.745 56.400 0.087 0.000 0.799 99 E CB -0.240 29.496 29.700 0.061 0.000 0.748 99 E HN 0.481 nan 8.360 nan 0.000 0.449 100 K N -0.017 120.457 120.400 0.123 0.000 2.025 100 K HA -0.170 4.148 4.320 -0.003 0.000 0.207 100 K C 2.012 178.723 176.600 0.184 0.000 1.049 100 K CA 1.297 57.662 56.287 0.130 0.000 0.933 100 K CB -0.769 31.814 32.500 0.138 0.000 0.714 100 K HN 0.199 nan 8.250 nan 0.000 0.438 101 Y N 0.570 120.930 120.300 0.101 0.000 2.224 101 Y HA -0.089 4.459 4.550 -0.002 0.000 0.289 101 Y C 1.962 177.917 175.900 0.092 0.000 1.146 101 Y CA 1.653 59.843 58.100 0.151 0.000 1.182 101 Y CB -0.624 37.953 38.460 0.196 0.000 0.983 101 Y HN 0.159 nan 8.280 nan 0.000 0.524 102 A N -0.070 122.835 122.820 0.141 0.000 1.908 102 A HA -0.237 4.082 4.320 -0.003 0.000 0.218 102 A C 2.102 179.624 177.584 -0.104 0.000 1.181 102 A CA 1.862 53.895 52.037 -0.007 0.000 0.627 102 A CB -0.594 18.428 19.000 0.036 0.000 0.818 102 A HN 0.495 nan 8.150 nan 0.000 0.445 103 Q N -0.426 119.340 119.800 -0.058 0.000 2.119 103 Q HA -0.129 4.209 4.340 -0.003 0.000 0.201 103 Q C 1.910 177.811 176.000 -0.164 0.000 0.972 103 Q CA 1.255 57.004 55.803 -0.089 0.000 0.847 103 Q CB -0.358 28.360 28.738 -0.033 0.000 0.903 103 Q HN 0.662 nan 8.270 nan 0.000 0.433 104 E N 0.485 120.593 120.200 -0.154 0.000 2.072 104 E HA -0.075 4.274 4.350 -0.003 0.000 0.191 104 E C 2.182 178.424 176.600 -0.596 0.000 0.985 104 E CA 0.507 56.767 56.400 -0.233 0.000 0.801 104 E CB -0.154 29.543 29.700 -0.005 0.000 0.750 104 E HN 0.385 nan 8.360 nan 0.000 0.452 105 I N 1.428 121.603 120.570 -0.659 0.000 2.226 105 I HA -0.256 3.912 4.170 -0.003 0.000 0.245 105 I C 2.399 178.142 176.117 -0.623 0.000 1.100 105 I CA 1.172 61.963 61.300 -0.848 0.000 1.374 105 I CB -0.219 37.389 38.000 -0.653 0.000 1.057 105 I HN 0.052 nan 8.210 nan 0.000 0.413 106 D N 0.931 121.082 120.400 -0.415 0.000 2.104 106 D HA -0.197 4.442 4.640 -0.003 0.000 0.194 106 D C 1.234 177.329 176.300 -0.341 0.000 0.994 106 D CA 0.969 54.788 54.000 -0.301 0.000 0.830 106 D CB 0.099 40.777 40.800 -0.203 0.000 0.959 106 D HN 0.384 nan 8.370 nan 0.000 0.452 110 Q N 0.838 120.530 119.800 -0.180 0.000 2.079 110 Q HA -0.006 4.332 4.340 -0.003 0.000 0.200 110 Q C 1.129 177.057 176.000 -0.119 0.000 0.974 110 Q CA 1.347 57.068 55.803 -0.136 0.000 0.840 110 Q CB -0.004 28.645 28.738 -0.148 0.000 0.898 110 Q HN 0.337 nan 8.270 nan 0.000 0.430 111 K N 0.422 120.728 120.400 -0.156 0.000 2.097 111 K HA -0.151 4.167 4.320 -0.003 0.000 0.206 111 K C 2.049 178.613 176.600 -0.060 0.000 1.049 111 K CA 0.847 57.072 56.287 -0.103 0.000 0.933 111 K CB -0.164 32.270 32.500 -0.110 0.000 0.717 111 K HN 0.066 nan 8.250 nan 0.000 0.442 112 L N 1.868 123.055 121.223 -0.060 0.000 2.046 112 L HA -0.208 4.131 4.340 -0.003 0.000 0.208 112 L C 2.095 178.946 176.870 -0.031 0.000 1.077 112 L CA 1.717 56.542 54.840 -0.025 0.000 0.747 112 L CB -0.376 41.681 42.059 -0.003 0.000 0.896 112 L HN 0.160 nan 8.230 nan 0.000 0.432 113 Q N -0.801 118.973 119.800 -0.043 0.000 2.084 113 Q HA -0.262 4.077 4.340 -0.003 0.000 0.202 113 Q C 2.402 178.381 176.000 -0.035 0.000 0.978 113 Q CA 1.975 57.753 55.803 -0.041 0.000 0.844 113 Q CB -0.264 28.446 28.738 -0.046 0.000 0.898 113 Q HN 0.506 nan 8.270 nan 0.000 0.426 114 R N 0.673 121.150 120.500 -0.037 0.000 2.073 114 R HA -0.125 4.214 4.340 -0.003 0.000 0.234 114 R C 2.151 178.439 176.300 -0.019 0.000 1.134 114 R CA 1.082 57.165 56.100 -0.028 0.000 0.952 114 R CB -0.191 30.091 30.300 -0.031 0.000 0.850 114 R HN 0.214 nan 8.270 nan 0.000 0.433 115 L N 0.484 121.698 121.223 -0.016 0.000 2.131 115 L HA -0.168 4.170 4.340 -0.003 0.000 0.210 115 L C 2.284 179.150 176.870 -0.006 0.000 1.092 115 L CA 1.354 56.190 54.840 -0.006 0.000 0.759 115 L CB -0.252 41.808 42.059 0.001 0.000 0.903 115 L HN 0.339 nan 8.230 nan 0.000 0.435 116 Q N -0.351 119.441 119.800 -0.013 0.000 2.444 116 Q HA 0.092 4.430 4.340 -0.003 0.000 0.206 116 Q C 0.681 176.673 176.000 -0.015 0.000 0.948 116 Q CA -0.061 55.733 55.803 -0.014 0.000 0.946 116 Q CB 0.235 28.958 28.738 -0.024 0.000 1.027 116 Q HN 0.472 nan 8.270 nan 0.000 0.513 123 K N 0.299 120.677 120.400 -0.036 0.000 2.107 123 K HA 0.569 4.887 4.320 -0.003 0.000 0.251 123 K C 0.853 177.408 176.600 -0.075 0.000 1.012 123 K CA 0.102 56.362 56.287 -0.045 0.000 0.920 123 K CB 1.283 33.767 32.500 -0.026 0.000 1.033 123 K HN 0.360 nan 8.250 nan 0.000 0.478 124 G N 1.868 110.609 108.800 -0.098 0.000 2.594 124 G HA2 0.178 4.136 3.960 -0.003 0.000 0.243 124 G HA3 0.178 4.136 3.960 -0.003 0.000 0.243 124 G C -2.231 172.547 174.900 -0.203 0.000 1.229 124 G CA -0.921 44.078 45.100 -0.168 0.000 0.843 124 G HN 0.362 nan 8.290 nan 0.000 0.578 125 P HA 0.321 nan 4.420 nan 0.000 0.274 125 P C -0.625 176.524 177.300 -0.252 0.000 1.237 125 P CA -0.160 62.723 63.100 -0.362 0.000 0.793 125 P CB 1.426 32.703 31.700 -0.705 0.000 0.977 126 I N 1.734 122.261 120.570 -0.073 0.000 2.439 126 I HA 0.236 4.404 4.170 -0.003 0.000 0.285 126 I C -0.112 176.050 176.117 0.075 0.000 1.021 126 I CA -1.088 60.216 61.300 0.007 0.000 1.091 126 I CB 1.849 39.856 38.000 0.012 0.000 1.242 126 I HN 0.170 nan 8.210 nan 0.000 0.439 127 L N 7.790 129.075 121.223 0.104 0.000 2.292 127 L HA 0.513 4.852 4.340 -0.003 0.000 0.284 127 L C -1.087 175.757 176.870 -0.044 0.000 1.065 127 L CA -0.311 54.543 54.840 0.023 0.000 0.806 127 L CB 1.306 43.312 42.059 -0.088 0.000 1.175 127 L HN 0.482 nan 8.230 nan 0.000 0.431 128 L N 6.899 128.094 121.223 -0.046 0.000 2.294 128 L HA 0.596 4.934 4.340 -0.003 0.000 0.283 128 L C -0.973 175.885 176.870 -0.021 0.000 1.015 128 L CA -0.004 54.843 54.840 0.013 0.000 0.831 128 L CB 0.364 42.441 42.059 0.030 0.000 1.217 128 L HN 0.881 nan 8.230 nan 0.000 0.420 129 H N 1.417 120.417 119.070 -0.116 0.000 3.008 129 H HA 0.638 5.193 4.556 -0.003 0.000 0.354 129 H C -1.257 173.986 175.328 -0.141 0.000 1.252 129 H CA -1.322 54.631 56.048 -0.158 0.000 1.117 129 H CB 0.559 30.202 29.762 -0.200 0.000 1.857 129 H HN 0.506 nan 8.280 nan 0.000 0.547 130 D N -0.422 119.942 120.400 -0.059 0.000 2.451 130 D HA 0.071 4.709 4.640 -0.003 0.000 0.259 130 D C 0.741 176.970 176.300 -0.119 0.000 1.201 130 D CA -0.550 53.374 54.000 -0.127 0.000 1.028 130 D CB 0.434 41.176 40.800 -0.097 0.000 1.095 130 D HN 0.625 nan 8.370 nan 0.000 0.539 131 N N -0.901 117.731 118.700 -0.114 0.000 2.322 131 N HA 0.114 4.853 4.740 -0.003 0.000 0.216 131 N C -0.140 175.198 175.510 -0.286 0.000 1.144 131 N CA -0.376 52.572 53.050 -0.170 0.000 0.830 131 N CB -0.647 37.785 38.487 -0.091 0.000 1.034 131 N HN 0.581 nan 8.380 nan 0.000 0.484 132 A N 0.997 123.526 122.820 -0.486 0.000 2.587 132 A HA -0.005 4.314 4.320 -0.003 0.000 0.233 132 A C 1.353 178.662 177.584 -0.459 0.000 1.049 132 A CA -0.143 51.550 52.037 -0.573 0.000 0.754 132 A CB 0.238 18.683 19.000 -0.926 0.000 0.977 132 A HN 0.477 nan 8.150 nan 0.000 0.509 133 R N 1.719 122.049 120.500 -0.283 0.000 2.091 133 R HA -0.147 4.192 4.340 -0.003 0.000 0.238 133 R C -0.880 175.326 176.300 -0.158 0.000 1.136 133 R CA 2.060 58.056 56.100 -0.173 0.000 0.959 133 R CB -1.338 28.901 30.300 -0.103 0.000 0.856 133 R HN 0.595 nan 8.270 nan 0.000 0.437 134 P HA -0.115 nan 4.420 nan 0.000 0.220 134 P C 0.502 177.738 177.300 -0.107 0.000 1.148 134 P CA 1.241 64.267 63.100 -0.123 0.000 0.803 134 P CB -0.058 31.549 31.700 -0.155 0.000 0.782 135 H N -1.431 117.371 119.070 -0.446 0.000 2.495 135 H HA 0.009 4.564 4.556 -0.003 0.000 0.287 135 H C 1.267 176.525 175.328 -0.118 0.000 1.033 135 H CA 0.919 56.702 56.048 -0.442 0.000 1.307 135 H CB 0.282 29.550 29.762 -0.824 0.000 1.401 135 H HN 0.084 nan 8.280 nan 0.000 0.555 136 V N -2.674 117.245 119.914 0.008 0.000 3.346 136 V HA 0.571 4.689 4.120 -0.003 0.000 0.309 136 V C 0.567 176.687 176.094 0.042 0.000 1.457 136 V CA -0.096 62.223 62.300 0.033 0.000 1.069 136 V CB 0.179 31.993 31.823 -0.015 0.000 0.944 136 V HN 0.223 nan 8.190 nan 0.000 0.449 137 A N 0.141 122.990 122.820 0.048 0.000 2.282 137 A HA 0.826 5.145 4.320 -0.003 0.000 0.324 137 A C -0.167 177.459 177.584 0.070 0.000 1.119 137 A CA -0.721 51.343 52.037 0.045 0.000 0.880 137 A CB 0.909 19.927 19.000 0.029 0.000 1.294 137 A HN 0.326 nan 8.150 nan 0.000 0.493 138 Q N 0.445 120.278 119.800 0.056 0.000 2.299 138 Q HA 0.297 4.635 4.340 -0.003 0.000 0.246 138 Q C -1.953 174.084 176.000 0.062 0.000 0.935 138 Q CA -1.726 54.111 55.803 0.057 0.000 0.887 138 Q CB 0.932 29.695 28.738 0.041 0.000 1.223 138 Q HN 0.511 nan 8.270 nan 0.000 0.439 139 P HA 0.083 nan 4.420 nan 0.000 0.261 139 P C 0.558 177.901 177.300 0.072 0.000 1.352 139 P CA 0.154 63.288 63.100 0.058 0.000 0.891 139 P CB 0.445 32.170 31.700 0.041 0.000 1.383 140 T N 1.033 115.658 114.554 0.119 0.000 2.665 140 T HA -0.145 4.204 4.350 -0.003 0.000 0.268 140 T C 1.815 176.585 174.700 0.117 0.000 1.035 140 T CA 1.398 63.597 62.100 0.165 0.000 1.151 140 T CB -0.676 68.384 68.868 0.320 0.000 0.862 140 T HN 0.107 nan 8.240 nan 0.000 0.438 141 L N 0.626 121.913 121.223 0.108 0.000 2.012 141 L HA -0.172 4.167 4.340 -0.003 0.000 0.210 141 L C 2.924 179.828 176.870 0.056 0.000 1.073 141 L CA 1.583 56.475 54.840 0.087 0.000 0.748 141 L CB -0.637 41.468 42.059 0.077 0.000 0.891 141 L HN 0.332 nan 8.230 nan 0.000 0.431 142 Q N 0.387 120.214 119.800 0.045 0.000 2.135 142 Q HA -0.278 4.060 4.340 -0.003 0.000 0.204 142 Q C 2.187 178.197 176.000 0.017 0.000 0.981 142 Q CA 1.742 57.562 55.803 0.029 0.000 0.856 142 Q CB 0.102 28.855 28.738 0.024 0.000 0.902 142 Q HN 0.145 nan 8.270 nan 0.000 0.425 143 K N 0.563 120.966 120.400 0.006 0.000 2.026 143 K HA -0.124 4.194 4.320 -0.003 0.000 0.208 143 K C 1.880 178.458 176.600 -0.036 0.000 1.048 143 K CA 1.357 57.627 56.287 -0.029 0.000 0.929 143 K CB -0.474 31.991 32.500 -0.058 0.000 0.713 143 K HN 0.275 nan 8.250 nan 0.000 0.439 144 L N 1.014 122.219 121.223 -0.029 0.000 2.017 144 L HA -0.210 4.128 4.340 -0.003 0.000 0.208 144 L C 2.586 179.502 176.870 0.076 0.000 1.073 144 L CA 1.787 56.623 54.840 -0.006 0.000 0.745 144 L CB -0.727 41.338 42.059 0.010 0.000 0.894 144 L HN 0.455 nan 8.230 nan 0.000 0.432 145 N N 0.364 119.095 118.700 0.052 0.000 2.084 145 N HA -0.227 4.511 4.740 -0.003 0.000 0.190 145 N C 1.674 177.210 175.510 0.043 0.000 1.030 145 N CA 1.567 54.646 53.050 0.048 0.000 0.849 145 N CB 0.059 38.566 38.487 0.034 0.000 1.012 145 N HN 0.442 nan 8.380 nan 0.000 0.423 146 E N 0.246 120.465 120.200 0.031 0.000 2.153 146 E HA -0.097 4.251 4.350 -0.003 0.000 0.194 146 E C 1.739 178.358 176.600 0.032 0.000 0.988 146 E CA 0.694 57.106 56.400 0.020 0.000 0.811 146 E CB 0.054 29.757 29.700 0.005 0.000 0.746 146 E HN 0.459 nan 8.360 nan 0.000 0.466 147 L N -0.664 120.601 121.223 0.071 0.000 2.592 147 L HA 0.185 4.524 4.340 -0.003 0.000 0.227 147 L C 1.148 178.096 176.870 0.130 0.000 1.127 147 L CA 0.280 55.190 54.840 0.118 0.000 0.884 147 L CB 0.283 42.450 42.059 0.181 0.000 1.065 147 L HN 0.246 nan 8.230 nan 0.000 0.457 148 G N -0.577 108.284 108.800 0.102 0.000 2.142 148 G HA2 -0.302 3.657 3.960 -0.003 0.000 0.225 148 G HA3 -0.302 3.657 3.960 -0.003 0.000 0.225 148 G C -0.205 174.675 174.900 -0.033 0.000 1.015 148 G CA -0.520 44.586 45.100 0.010 0.000 0.716 148 G HN 0.290 nan 8.290 nan 0.000 0.508 149 Y N 0.799 121.071 120.300 -0.047 0.000 2.350 149 Y HA 0.457 5.005 4.550 -0.003 0.000 0.340 149 Y C 0.945 176.818 175.900 -0.045 0.000 1.006 149 Y CA -0.425 57.644 58.100 -0.053 0.000 1.166 149 Y CB 0.904 39.323 38.460 -0.068 0.000 1.168 149 Y HN 0.331 nan 8.280 nan 0.000 0.502 150 E N 2.516 122.741 120.200 0.041 0.000 2.366 150 E HA 0.313 4.662 4.350 -0.003 0.000 0.266 150 E C -1.275 175.352 176.600 0.046 0.000 1.051 150 E CA -0.415 55.997 56.400 0.019 0.000 0.884 150 E CB 0.918 30.590 29.700 -0.045 0.000 1.006 150 E HN 0.382 nan 8.360 nan 0.000 0.417 151 V N 4.971 124.907 119.914 0.037 0.000 2.435 151 V HA 0.188 4.307 4.120 -0.003 0.000 0.290 151 V C -0.087 176.027 176.094 0.035 0.000 1.030 151 V CA -0.779 61.550 62.300 0.048 0.000 0.881 151 V CB 1.325 33.209 31.823 0.102 0.000 0.983 151 V HN 0.618 nan 8.190 nan 0.000 0.445 152 L N 8.460 129.711 121.223 0.047 0.000 2.380 152 L HA 0.457 4.796 4.340 -0.003 0.000 0.273 152 L C -2.109 174.820 176.870 0.099 0.000 1.138 152 L CA -1.170 53.693 54.840 0.038 0.000 0.832 152 L CB 0.666 42.778 42.059 0.088 0.000 1.124 152 L HN 0.452 nan 8.230 nan 0.000 0.454 153 P HA 0.024 nan 4.420 nan 0.000 0.264 153 P C -1.314 176.083 177.300 0.161 0.000 1.183 153 P CA 0.447 63.587 63.100 0.066 0.000 0.763 153 P CB 0.177 31.866 31.700 -0.017 0.000 0.807 154 H N 3.750 122.865 119.070 0.075 0.000 2.877 154 H HA 0.309 4.863 4.556 -0.002 0.000 0.347 154 H C -2.676 172.701 175.328 0.082 0.000 1.042 154 H CA -2.049 54.064 56.048 0.109 0.000 1.276 154 H CB 2.147 31.990 29.762 0.136 0.000 1.681 154 H HN 0.267 nan 8.280 nan 0.000 0.521 155 P HA 0.277 nan 4.420 nan 0.000 0.282 155 P C -2.883 174.315 177.300 -0.170 0.000 1.249 155 P CA -1.651 61.344 63.100 -0.174 0.000 0.806 155 P CB 0.929 32.570 31.700 -0.099 0.000 0.984 156 P HA -0.000 nan 4.420 nan 0.000 0.269 156 P C -0.584 176.705 177.300 -0.018 0.000 1.217 156 P CA 0.326 63.356 63.100 -0.117 0.000 0.783 156 P CB -0.193 31.441 31.700 -0.110 0.000 0.898 157 Y N -1.302 118.990 120.300 -0.013 0.000 3.491 157 Y HA -0.199 4.350 4.550 -0.003 0.000 0.215 157 Y C 0.092 176.089 175.900 0.161 0.000 1.219 157 Y CA 0.807 58.894 58.100 -0.023 0.000 1.485 157 Y CB -2.874 35.433 38.460 -0.255 0.000 1.450 157 Y HN 0.130 nan 8.280 nan 0.000 0.603 158 S N -0.091 115.756 115.700 0.245 0.000 2.204 158 S HA 0.208 4.676 4.470 -0.003 0.000 0.178 158 S C -1.311 173.508 174.600 0.365 0.000 1.493 158 S CA -0.584 57.794 58.200 0.297 0.000 1.266 158 S CB 0.980 64.234 63.200 0.090 0.000 1.232 158 S HN 0.201 nan 8.310 nan 0.000 0.406 159 P HA -0.083 nan 4.420 nan 0.000 0.226 159 P C 0.672 178.170 177.300 0.331 0.000 1.153 159 P CA 0.972 64.238 63.100 0.277 0.000 0.777 159 P CB -0.001 31.812 31.700 0.187 0.000 0.794 160 D N -0.270 120.296 120.400 0.277 0.000 2.363 160 D HA -0.070 4.569 4.640 -0.003 0.000 0.220 160 D C 1.493 178.043 176.300 0.417 0.000 0.994 160 D CA 0.494 54.638 54.000 0.240 0.000 0.890 160 D CB -0.813 39.938 40.800 -0.082 0.000 0.906 160 D HN 0.273 nan 8.370 nan 0.000 0.530 161 L N -0.463 121.075 121.223 0.524 0.000 2.808 161 L HA 0.279 4.618 4.340 -0.003 0.000 0.246 161 L C -0.097 177.175 176.870 0.670 0.000 1.153 161 L CA -0.360 54.836 54.840 0.594 0.000 0.956 161 L CB 0.630 43.013 42.059 0.540 0.000 1.270 161 L HN -0.047 nan 8.230 nan 0.000 0.528 162 L N 1.136 122.697 121.223 0.563 0.000 2.301 162 L HA 0.443 4.782 4.340 -0.003 0.000 0.278 162 L C -1.877 174.922 176.870 -0.118 0.000 1.022 162 L CA -1.845 53.123 54.840 0.214 0.000 0.854 162 L CB 1.218 43.363 42.059 0.144 0.000 1.226 162 L HN -0.223 nan 8.230 nan 0.000 0.429 163 P HA -0.084 nan 4.420 nan 0.000 0.219 163 P C 1.200 178.359 177.300 -0.235 0.000 1.146 163 P CA 1.206 63.806 63.100 -0.832 0.000 0.808 163 P CB 0.218 31.699 31.700 -0.366 0.000 0.779 164 T N -1.208 113.336 114.554 -0.016 0.000 2.788 164 T HA -0.146 4.202 4.350 -0.003 0.000 0.268 164 T C 1.759 176.187 174.700 -0.454 0.000 1.044 164 T CA 1.192 63.259 62.100 -0.055 0.000 1.139 164 T CB -0.719 68.036 68.868 -0.188 0.000 0.867 164 T HN 0.219 nan 8.240 nan 0.000 0.454 165 N N 0.787 119.355 118.700 -0.221 0.000 2.148 165 N HA -0.079 4.660 4.740 -0.003 0.000 0.186 165 N C 1.973 177.568 175.510 0.141 0.000 1.031 165 N CA 1.310 54.390 53.050 0.050 0.000 0.848 165 N CB -0.078 38.518 38.487 0.180 0.000 1.005 165 N HN 0.579 nan 8.380 nan 0.000 0.427 166 Y N -0.702 119.696 120.300 0.163 0.000 2.509 166 Y HA 0.087 4.635 4.550 -0.003 0.000 0.293 166 Y C 2.023 178.039 175.900 0.192 0.000 1.133 166 Y CA 1.066 59.261 58.100 0.158 0.000 1.283 166 Y CB -0.830 37.720 38.460 0.151 0.000 1.001 166 Y HN 0.182 nan 8.280 nan 0.000 0.555 167 H N -0.356 118.718 119.070 0.007 0.000 2.329 167 H HA 0.190 4.744 4.556 -0.003 0.000 0.285 167 H C 1.956 177.370 175.328 0.144 0.000 1.062 167 H CA 1.757 57.855 56.048 0.085 0.000 1.511 167 H CB -0.269 29.424 29.762 -0.116 0.000 1.471 167 H HN -0.026 nan 8.280 nan 0.000 0.613 168 V N 0.918 120.762 119.914 -0.116 0.000 2.287 168 V HA -0.224 3.894 4.120 -0.003 0.000 0.248 168 V C 2.229 178.455 176.094 0.221 0.000 1.053 168 V CA 1.907 64.198 62.300 -0.015 0.000 1.027 168 V CB -0.718 30.972 31.823 -0.222 0.000 0.646 168 V HN 0.314 nan 8.190 nan 0.000 0.447 169 F N 0.709 120.709 119.950 0.082 0.000 2.234 169 F HA -0.058 4.467 4.527 -0.003 0.000 0.299 169 F C 2.341 178.143 175.800 0.003 0.000 1.087 169 F CA 1.301 59.322 58.000 0.035 0.000 1.340 169 F CB -0.937 38.097 39.000 0.056 0.000 1.031 169 F HN 0.173 nan 8.300 nan 0.000 0.500 170 K N -0.372 120.137 120.400 0.182 0.000 2.009 170 K HA -0.207 4.112 4.320 -0.003 0.000 0.210 170 K C 2.088 178.660 176.600 -0.046 0.000 1.049 170 K CA 1.752 58.058 56.287 0.031 0.000 0.929 170 K CB -0.342 32.136 32.500 -0.036 0.000 0.714 170 K HN 0.231 nan 8.250 nan 0.000 0.440 171 H N 0.230 119.373 119.070 0.121 0.000 2.423 171 H HA -0.107 4.448 4.556 -0.003 0.000 0.297 171 H C 2.145 177.495 175.328 0.036 0.000 1.075 171 H CA 1.347 57.492 56.048 0.160 0.000 1.342 171 H CB -0.028 29.896 29.762 0.269 0.000 1.395 171 H HN 0.205 nan 8.280 nan 0.000 0.530 172 L N 1.511 122.635 121.223 -0.165 0.000 2.027 172 L HA -0.145 4.193 4.340 -0.003 0.000 0.206 172 L C 1.826 178.595 176.870 -0.167 0.000 1.074 172 L CA 1.366 55.781 54.840 -0.708 0.000 0.745 172 L CB -0.605 41.088 42.059 -0.609 0.000 0.898 172 L HN 0.054 nan 8.230 nan 0.000 0.433 173 N N 0.416 119.094 118.700 -0.037 0.000 2.061 173 N HA -0.219 4.520 4.740 -0.003 0.000 0.193 173 N C 1.600 177.131 175.510 0.035 0.000 1.030 173 N CA 1.650 54.706 53.050 0.010 0.000 0.856 173 N CB -0.741 37.757 38.487 0.018 0.000 1.023 173 N HN 0.434 nan 8.380 nan 0.000 0.424 174 N N 0.658 119.391 118.700 0.056 0.000 2.036 174 N HA -0.161 4.578 4.740 -0.003 0.000 0.195 174 N C 1.680 177.259 175.510 0.115 0.000 1.037 174 N CA 0.674 53.774 53.050 0.083 0.000 0.855 174 N CB -0.819 37.738 38.487 0.117 0.000 1.033 174 N HN 0.260 nan 8.380 nan 0.000 0.423 175 F N 1.443 121.395 119.950 0.003 0.000 2.161 175 F HA -0.047 4.479 4.527 -0.003 0.000 0.300 175 F C 1.950 177.756 175.800 0.010 0.000 1.089 175 F CA 1.086 59.100 58.000 0.023 0.000 1.282 175 F CB -0.128 38.887 39.000 0.025 0.000 1.010 175 F HN -0.042 nan 8.300 nan 0.000 0.485 176 L N 0.010 121.299 121.223 0.110 0.000 2.395 176 L HA 0.012 4.350 4.340 -0.003 0.000 0.218 176 L C 1.571 178.397 176.870 -0.073 0.000 1.130 176 L CA 0.416 55.288 54.840 0.053 0.000 0.826 176 L CB -1.419 40.732 42.059 0.154 0.000 0.941 176 L HN 0.202 nan 8.230 nan 0.000 0.451 177 Q N 1.382 121.145 119.800 -0.062 0.000 2.296 177 Q HA 0.499 4.837 4.340 -0.003 0.000 0.263 177 Q C 0.442 176.374 176.000 -0.113 0.000 1.026 177 Q CA 0.329 56.087 55.803 -0.074 0.000 0.912 177 Q CB 0.391 29.105 28.738 -0.039 0.000 1.198 177 Q HN 0.336 nan 8.270 nan 0.000 0.407 178 G N 2.285 111.007 108.800 -0.129 0.000 3.712 178 G HA2 0.466 4.425 3.960 -0.003 0.000 0.327 178 G HA3 0.466 4.425 3.960 -0.003 0.000 0.327 178 G C -0.340 174.449 174.900 -0.185 0.000 1.566 178 G CA -0.426 44.597 45.100 -0.128 0.000 0.953 178 G HN 0.545 nan 8.290 nan 0.000 0.488 179 K N 0.092 120.329 120.400 -0.271 0.000 2.098 179 K HA 0.867 5.185 4.320 -0.003 0.000 0.244 179 K C 0.404 176.661 176.600 -0.571 0.000 1.014 179 K CA -0.521 55.526 56.287 -0.399 0.000 0.917 179 K CB 0.935 33.172 32.500 -0.438 0.000 1.072 179 K HN 0.458 nan 8.250 nan 0.000 0.477 180 R N 1.638 121.779 120.500 -0.598 0.000 2.514 180 R HA 0.443 4.782 4.340 -0.003 0.000 0.296 180 R C -1.459 174.575 176.300 -0.443 0.000 1.012 180 R CA -0.719 55.091 56.100 -0.483 0.000 0.897 180 R CB 0.056 30.236 30.300 -0.199 0.000 1.184 180 R HN 0.423 nan 8.270 nan 0.000 0.440 181 F N -0.278 119.653 119.950 -0.030 0.000 2.483 181 F HA 0.667 5.192 4.527 -0.003 0.000 0.329 181 F C 1.873 177.637 175.800 -0.061 0.000 1.064 181 F CA -0.046 57.882 58.000 -0.119 0.000 0.986 181 F CB 1.573 40.390 39.000 -0.306 0.000 1.218 181 F HN 0.807 nan 8.300 nan 0.000 0.484 182 H N 0.288 119.436 119.070 0.129 0.000 2.506 182 H HA 0.347 4.901 4.556 -0.003 0.000 0.289 182 H C 0.154 175.592 175.328 0.183 0.000 1.009 182 H CA 0.993 57.125 56.048 0.140 0.000 1.303 182 H CB -0.460 29.355 29.762 0.089 0.000 1.453 182 H HN 0.670 nan 8.280 nan 0.000 0.526 183 N N -2.429 116.282 118.700 0.018 0.000 3.157 183 N HA 0.147 4.885 4.740 -0.003 0.000 0.291 183 N C 0.573 175.925 175.510 -0.264 0.000 1.515 183 N CA -0.241 52.846 53.050 0.061 0.000 0.807 183 N CB 1.090 39.605 38.487 0.047 0.000 1.672 183 N HN 0.179 nan 8.380 nan 0.000 0.592 184 Q N -1.075 118.691 119.800 -0.055 0.000 2.167 184 Q HA -0.170 4.168 4.340 -0.003 0.000 0.202 184 Q C 1.396 177.218 176.000 -0.297 0.000 0.970 184 Q CA 1.411 57.123 55.803 -0.151 0.000 0.855 184 Q CB 0.040 28.787 28.738 0.016 0.000 0.911 184 Q HN 0.650 nan 8.270 nan 0.000 0.438 185 Q N 0.721 120.397 119.800 -0.207 0.000 2.119 185 Q HA -0.147 4.191 4.340 -0.003 0.000 0.201 185 Q C 1.155 176.998 176.000 -0.262 0.000 0.972 185 Q CA 1.874 57.551 55.803 -0.209 0.000 0.847 185 Q CB 0.042 28.715 28.738 -0.109 0.000 0.903 185 Q HN 0.415 nan 8.270 nan 0.000 0.433 186 D N -0.421 119.819 120.400 -0.266 0.000 2.178 186 D HA -0.070 4.569 4.640 -0.003 0.000 0.202 186 D C 1.529 177.431 176.300 -0.662 0.000 0.974 186 D CA 1.251 55.086 54.000 -0.276 0.000 0.841 186 D CB -0.191 40.559 40.800 -0.083 0.000 0.953 186 D HN 0.386 nan 8.370 nan 0.000 0.478 187 A N 1.274 123.557 122.820 -0.895 0.000 1.873 187 A HA -0.181 4.138 4.320 -0.003 0.000 0.215 187 A C 2.072 179.234 177.584 -0.705 0.000 1.186 187 A CA 1.231 52.520 52.037 -1.248 0.000 0.616 187 A CB -0.466 18.060 19.000 -0.790 0.000 0.823 187 A HN 0.156 nan 8.150 nan 0.000 0.442 188 E N 0.077 119.885 120.200 -0.653 0.000 2.085 188 E HA -0.208 4.140 4.350 -0.003 0.000 0.194 188 E C 1.744 178.241 176.600 -0.172 0.000 0.994 188 E CA 1.262 57.289 56.400 -0.621 0.000 0.801 188 E CB -0.270 28.969 29.700 -0.768 0.000 0.743 188 E HN 0.534 nan 8.360 nan 0.000 0.453 189 N N 0.707 119.292 118.700 -0.190 0.000 2.166 189 N HA -0.127 4.611 4.740 -0.003 0.000 0.186 189 N C 1.685 177.193 175.510 -0.004 0.000 1.019 189 N CA 1.276 54.289 53.050 -0.061 0.000 0.856 189 N CB -0.326 38.123 38.487 -0.062 0.000 0.993 189 N HN 0.142 nan 8.380 nan 0.000 0.426 190 A N 0.366 123.141 122.820 -0.075 0.000 1.898 190 A HA -0.084 4.234 4.320 -0.003 0.000 0.216 190 A C 2.102 179.809 177.584 0.206 0.000 1.181 190 A CA 0.745 52.875 52.037 0.154 0.000 0.620 190 A CB -0.908 18.169 19.000 0.127 0.000 0.819 190 A HN 0.271 nan 8.150 nan 0.000 0.442 191 F N 0.610 120.555 119.950 -0.009 0.000 2.126 191 F HA -0.225 4.301 4.527 -0.003 0.000 0.299 191 F C 2.468 178.243 175.800 -0.042 0.000 1.096 191 F CA 2.285 60.292 58.000 0.011 0.000 1.255 191 F CB -0.305 38.778 39.000 0.139 0.000 0.997 191 F HN 0.394 nan 8.300 nan 0.000 0.479 192 Q N 0.381 120.221 119.800 0.066 0.000 2.050 192 Q HA -0.225 4.113 4.340 -0.003 0.000 0.202 192 Q C 2.314 178.236 176.000 -0.130 0.000 0.980 192 Q CA 2.458 58.254 55.803 -0.010 0.000 0.840 192 Q CB -0.412 28.413 28.738 0.145 0.000 0.898 192 Q HN 0.586 nan 8.270 nan 0.000 0.424 193 E N 0.320 120.484 120.200 -0.060 0.000 2.110 193 E HA -0.217 4.131 4.350 -0.003 0.000 0.193 193 E C 1.454 177.876 176.600 -0.297 0.000 0.988 193 E CA 1.264 57.629 56.400 -0.059 0.000 0.804 193 E CB -1.125 28.662 29.700 0.145 0.000 0.745 193 E HN 0.582 nan 8.360 nan 0.000 0.458 194 F N 0.790 120.275 119.950 -0.774 0.000 2.051 194 F HA -0.137 4.388 4.527 -0.003 0.000 0.296 194 F C 2.470 177.761 175.800 -0.848 0.000 1.122 194 F CA 1.906 59.138 58.000 -1.279 0.000 1.201 194 F CB -0.630 37.442 39.000 -1.547 0.000 0.978 194 F HN 0.090 nan 8.300 nan 0.000 0.472 195 V N 0.990 120.333 119.914 -0.952 0.000 2.282 195 V HA -0.327 3.792 4.120 -0.003 0.000 0.249 195 V C 2.259 178.031 176.094 -0.536 0.000 1.057 195 V CA 2.549 64.371 62.300 -0.797 0.000 1.032 195 V CB -0.617 30.855 31.823 -0.585 0.000 0.645 195 V HN 0.435 nan 8.190 nan 0.000 0.447 196 E N -0.201 119.776 120.200 -0.373 0.000 2.347 196 E HA -0.102 4.246 4.350 -0.003 0.000 0.196 196 E C 2.309 178.750 176.600 -0.265 0.000 1.008 196 E CA 0.951 57.214 56.400 -0.229 0.000 0.852 196 E CB -0.252 29.377 29.700 -0.118 0.000 0.783 196 E HN 0.750 nan 8.360 nan 0.000 0.505 197 S N 1.136 116.601 115.700 -0.392 0.000 2.447 197 S HA -0.081 4.387 4.470 -0.003 0.000 0.233 197 S C 1.287 175.622 174.600 -0.442 0.000 1.006 197 S CA 0.732 58.712 58.200 -0.367 0.000 0.957 197 S CB 0.031 63.002 63.200 -0.382 0.000 0.773 197 S HN -0.022 nan 8.310 nan 0.000 0.507 198 Q N 1.836 121.281 119.800 -0.593 0.000 2.299 198 Q HA 0.378 4.717 4.340 -0.003 0.000 0.246 198 Q C 0.405 176.204 176.000 -0.334 0.000 0.935 198 Q CA -0.229 55.166 55.803 -0.679 0.000 0.887 198 Q CB 1.258 29.335 28.738 -1.101 0.000 1.223 198 Q HN 0.517 nan 8.270 nan 0.000 0.439 199 S N -0.248 115.302 115.700 -0.250 0.000 2.624 199 S HA 0.102 4.571 4.470 -0.003 0.000 0.263 199 S C 1.285 175.883 174.600 -0.003 0.000 1.287 199 S CA 0.053 58.197 58.200 -0.095 0.000 0.990 199 S CB 0.628 63.789 63.200 -0.064 0.000 0.950 199 S HN 0.716 nan 8.310 nan 0.000 0.561 200 T N -1.693 112.881 114.554 0.033 0.000 2.929 200 T HA -0.144 4.205 4.350 -0.003 0.000 0.271 200 T C 1.042 175.822 174.700 0.132 0.000 1.085 200 T CA 1.316 63.473 62.100 0.094 0.000 1.125 200 T CB -0.756 68.149 68.868 0.063 0.000 0.874 200 T HN 0.822 nan 8.240 nan 0.000 0.494 201 D N -0.348 120.105 120.400 0.088 0.000 2.339 201 D HA -0.000 4.638 4.640 -0.003 0.000 0.217 201 D C 1.649 177.985 176.300 0.060 0.000 1.050 201 D CA -0.342 53.703 54.000 0.075 0.000 0.856 201 D CB -0.536 40.287 40.800 0.038 0.000 0.922 201 D HN 0.429 nan 8.370 nan 0.000 0.518 202 F N 1.701 121.563 119.950 -0.146 0.000 2.095 202 F HA -0.230 4.296 4.527 -0.002 0.000 0.298 202 F C 1.616 177.265 175.800 -0.252 0.000 1.104 202 F CA 1.407 59.232 58.000 -0.292 0.000 1.232 202 F CB -0.412 38.230 39.000 -0.597 0.000 0.987 202 F HN -0.193 nan 8.300 nan 0.000 0.475 203 Y N 0.278 120.541 120.300 -0.061 0.000 2.181 203 Y HA -0.084 4.464 4.550 -0.003 0.000 0.288 203 Y C 2.668 178.584 175.900 0.027 0.000 1.146 203 Y CA 1.183 59.233 58.100 -0.083 0.000 1.164 203 Y CB -1.447 37.120 38.460 0.178 0.000 0.982 203 Y HN 0.153 nan 8.280 nan 0.000 0.515 204 A N -0.191 122.705 122.820 0.128 0.000 1.940 204 A HA -0.214 4.104 4.320 -0.003 0.000 0.219 204 A C 2.269 179.815 177.584 -0.063 0.000 1.176 204 A CA 2.257 54.331 52.037 0.061 0.000 0.631 204 A CB -1.298 17.729 19.000 0.046 0.000 0.814 204 A HN 0.447 nan 8.150 nan 0.000 0.446 205 T N -0.094 114.349 114.554 -0.185 0.000 2.635 205 T HA -0.133 4.216 4.350 -0.003 0.000 0.267 205 T C 2.001 176.431 174.700 -0.450 0.000 1.040 205 T CA 1.797 63.714 62.100 -0.305 0.000 1.156 205 T CB -0.870 67.793 68.868 -0.343 0.000 0.863 205 T HN 0.608 nan 8.240 nan 0.000 0.430 206 G N 0.853 109.151 108.800 -0.837 0.000 2.446 206 G HA2 -0.143 3.816 3.960 -0.003 0.000 0.217 206 G HA3 -0.143 3.816 3.960 -0.003 0.000 0.217 206 G C 1.559 176.447 174.900 -0.019 0.000 1.168 206 G CA 0.528 45.293 45.100 -0.559 0.000 0.771 206 G HN 0.488 nan 8.290 nan 0.000 0.551 207 I N 0.542 121.131 120.570 0.031 0.000 2.500 207 I HA -0.070 4.099 4.170 -0.003 0.000 0.252 207 I C 2.223 178.277 176.117 -0.106 0.000 1.142 207 I CA 0.378 61.654 61.300 -0.041 0.000 1.451 207 I CB -0.132 37.820 38.000 -0.078 0.000 1.093 207 I HN 0.116 nan 8.210 nan 0.000 0.430 208 N N 0.824 119.463 118.700 -0.102 0.000 2.309 208 N HA -0.195 4.544 4.740 -0.003 0.000 0.182 208 N C 1.668 177.078 175.510 -0.167 0.000 1.018 208 N CA 1.048 54.018 53.050 -0.132 0.000 0.876 208 N CB -0.137 38.292 38.487 -0.097 0.000 0.972 208 N HN 0.495 nan 8.380 nan 0.000 0.434 209 Q N 0.583 120.301 119.800 -0.137 0.000 2.364 209 Q HA -0.007 4.331 4.340 -0.003 0.000 0.209 209 Q C 2.078 177.902 176.000 -0.294 0.000 0.977 209 Q CA 0.410 56.116 55.803 -0.162 0.000 0.885 209 Q CB -0.041 28.649 28.738 -0.081 0.000 0.941 209 Q HN 0.395 nan 8.270 nan 0.000 0.464 210 L N 0.199 121.201 121.223 -0.367 0.000 2.043 210 L HA -0.265 4.074 4.340 -0.003 0.000 0.212 210 L C 2.143 178.372 176.870 -1.067 0.000 1.075 210 L CA 0.865 55.203 54.840 -0.836 0.000 0.752 210 L CB -0.510 40.875 42.059 -1.124 0.000 0.891 210 L HN 0.322 nan 8.230 nan 0.000 0.432 211 I N -0.105 120.087 120.570 -0.629 0.000 2.163 211 I HA -0.277 3.891 4.170 -0.003 0.000 0.243 211 I C 2.861 178.851 176.117 -0.211 0.000 1.085 211 I CA 2.026 63.155 61.300 -0.284 0.000 1.347 211 I CB -1.403 36.519 38.000 -0.129 0.000 1.044 211 I HN 0.401 nan 8.210 nan 0.000 0.408 212 S N 1.046 116.597 115.700 -0.249 0.000 2.382 212 S HA -0.159 4.309 4.470 -0.003 0.000 0.228 212 S C 2.134 176.537 174.600 -0.328 0.000 1.027 212 S CA 0.793 58.857 58.200 -0.226 0.000 0.991 212 S CB -0.440 62.648 63.200 -0.186 0.000 0.823 212 S HN 0.409 nan 8.310 nan 0.000 0.469 213 R N -0.327 119.923 120.500 -0.418 0.000 2.073 213 R HA 0.042 4.381 4.340 -0.003 0.000 0.229 213 R C 2.204 178.268 176.300 -0.393 0.000 1.120 213 R CA 1.333 57.114 56.100 -0.531 0.000 0.967 213 R CB -0.310 29.766 30.300 -0.374 0.000 0.862 213 R HN 0.471 nan 8.270 nan 0.000 0.436 214 W N 1.412 122.598 121.300 -0.191 0.000 2.321 214 W HA -0.205 4.454 4.660 -0.002 0.000 0.306 214 W C 2.229 178.600 176.519 -0.247 0.000 1.217 214 W CA 0.946 58.195 57.345 -0.159 0.000 1.257 214 W CB -1.017 28.392 29.460 -0.084 0.000 1.145 214 W HN 0.194 nan 8.180 nan 0.000 0.509 215 Q N 0.684 120.459 119.800 -0.042 0.000 2.119 215 Q HA -0.129 4.210 4.340 -0.003 0.000 0.201 215 Q C 2.034 177.912 176.000 -0.203 0.000 0.972 215 Q CA 1.841 57.575 55.803 -0.116 0.000 0.847 215 Q CB -0.372 28.307 28.738 -0.099 0.000 0.903 215 Q HN 0.171 nan 8.270 nan 0.000 0.433 216 K N -0.885 119.287 120.400 -0.380 0.000 2.097 216 K HA -0.103 4.216 4.320 -0.003 0.000 0.205 216 K C 2.348 178.738 176.600 -0.350 0.000 1.050 216 K CA 1.037 57.039 56.287 -0.475 0.000 0.938 216 K CB -0.428 31.507 32.500 -0.942 0.000 0.718 216 K HN 0.319 nan 8.250 nan 0.000 0.442 217 C N 0.700 119.777 119.300 -0.372 0.000 2.446 217 C HA -0.075 4.384 4.460 -0.003 0.000 0.277 217 C C 2.529 177.534 174.990 0.024 0.000 1.275 217 C CA 0.500 59.548 59.018 0.051 0.000 1.727 217 C CB -0.638 27.215 27.740 0.189 0.000 2.010 217 C HN 0.218 nan 8.230 nan 0.000 0.486 218 V N 1.406 121.231 119.914 -0.149 0.000 2.343 218 V HA -0.172 3.946 4.120 -0.003 0.000 0.247 218 V C 2.283 178.400 176.094 0.037 0.000 1.051 218 V CA 2.523 64.644 62.300 -0.298 0.000 1.036 218 V CB -0.733 30.818 31.823 -0.454 0.000 0.654 218 V HN 0.525 nan 8.190 nan 0.000 0.451 219 D N -0.559 119.845 120.400 0.006 0.000 2.178 219 D HA -0.136 4.503 4.640 -0.003 0.000 0.201 219 D C 1.695 178.061 176.300 0.111 0.000 0.980 219 D CA 1.451 55.483 54.000 0.053 0.000 0.842 219 D CB -0.250 40.553 40.800 0.005 0.000 0.948 219 D HN 0.470 nan 8.370 nan 0.000 0.472 220 C N 0.493 119.877 119.300 0.140 0.000 2.614 220 C HA 0.166 4.624 4.460 -0.003 0.000 0.299 220 C C 0.383 175.486 174.990 0.189 0.000 1.293 220 C CA -0.603 58.515 59.018 0.167 0.000 1.713 220 C CB -1.942 25.930 27.740 0.220 0.000 1.890 220 C HN 0.360 nan 8.230 nan 0.000 0.602 221 N N 0.417 119.281 118.700 0.272 0.000 2.725 221 N HA -0.181 4.557 4.740 -0.003 0.000 0.249 221 N C 0.928 176.623 175.510 0.309 0.000 1.103 221 N CA 0.767 54.007 53.050 0.317 0.000 0.707 221 N CB -1.274 37.266 38.487 0.087 0.000 1.043 221 N HN 0.790 nan 8.380 nan 0.000 0.553 222 G N -2.752 106.264 108.800 0.361 0.000 2.176 222 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.232 222 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.232 222 G C 0.325 175.286 174.900 0.103 0.000 0.986 222 G CA 0.240 45.495 45.100 0.258 0.000 0.643 222 G HN 0.508 nan 8.290 nan 0.000 0.522 223 S N -0.246 115.510 115.700 0.092 0.000 2.641 223 S HA 0.632 5.100 4.470 -0.003 0.000 0.261 223 S C 0.380 174.994 174.600 0.023 0.000 1.257 223 S CA -0.515 57.672 58.200 -0.021 0.000 0.983 223 S CB 0.363 63.585 63.200 0.038 0.000 0.990 223 S HN 0.282 nan 8.310 nan 0.000 0.572 224 Y N 0.928 121.279 120.300 0.084 0.000 2.385 224 Y HA 0.372 4.921 4.550 -0.002 0.000 0.346 224 Y C 0.367 176.277 175.900 0.015 0.000 1.270 224 Y CA -0.528 57.537 58.100 -0.059 0.000 1.472 224 Y CB 0.041 38.436 38.460 -0.109 0.000 1.354 224 Y HN 0.577 nan 8.280 nan 0.000 0.611 225 F N 0.000 120.096 119.950 0.243 0.000 2.286 225 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 225 F CA 0.000 58.075 58.000 0.125 0.000 1.383 225 F CB 0.000 39.054 39.000 0.089 0.000 1.145 225 F HN 0.000 nan 8.300 nan 0.000 0.574