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 2qlp_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLLSDRDLRA EISSGRLGID PFDDTLVQPS SIDVRLDCLF RVFNNTRYTH DATA SEQUENCE IDPAKQQDEL TSLVQPVDGE PFVLHPGEFV LGSTLELFTL PDNLAGRLEG DATA SEQUENCE KSSLGRLGLL THSTAGFIDP GFSGHITLEL SNVANLPITL WPGMKIGQLC DATA SEQUENCE MLRLTSPSEH 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 L N 5.289 126.508 121.223 -0.007 0.000 2.265 2 L HA 0.518 4.859 4.340 0.003 0.000 0.288 2 L C -0.939 175.925 176.870 -0.010 0.000 1.058 2 L CA -0.174 54.659 54.840 -0.013 0.000 0.809 2 L CB 0.949 43.002 42.059 -0.009 0.000 1.179 2 L HN 0.629 nan 8.230 nan 0.000 0.429 3 L N 4.412 125.627 121.223 -0.014 0.000 2.455 3 L HA 0.154 4.496 4.340 0.003 0.000 0.272 3 L C 0.776 177.646 176.870 -0.001 0.000 1.174 3 L CA 0.148 54.983 54.840 -0.008 0.000 0.869 3 L CB 0.819 42.871 42.059 -0.011 0.000 1.130 3 L HN 0.846 nan 8.230 nan 0.000 0.474 4 S N 0.969 116.671 115.700 0.004 0.000 2.645 4 S HA 0.120 4.592 4.470 0.003 0.000 0.266 4 S C 0.901 175.511 174.600 0.017 0.000 1.258 4 S CA -0.465 57.741 58.200 0.010 0.000 0.990 4 S CB 1.175 64.380 63.200 0.009 0.000 0.967 4 S HN 0.674 nan 8.310 nan 0.000 0.556 5 D N 1.126 121.540 120.400 0.024 0.000 2.133 5 D HA -0.285 4.356 4.640 0.003 0.000 0.192 5 D C 1.719 178.039 176.300 0.034 0.000 1.001 5 D CA 1.607 55.629 54.000 0.036 0.000 0.844 5 D CB -0.420 40.403 40.800 0.038 0.000 0.944 5 D HN 0.633 nan 8.370 nan 0.000 0.447 6 R N 0.396 120.911 120.500 0.025 0.000 2.081 6 R HA -0.138 4.204 4.340 0.003 0.000 0.235 6 R C 1.320 177.628 176.300 0.013 0.000 1.131 6 R CA 1.682 57.794 56.100 0.021 0.000 0.960 6 R CB -0.112 30.198 30.300 0.016 0.000 0.856 6 R HN 0.114 nan 8.270 nan 0.000 0.436 7 D N 0.483 120.888 120.400 0.008 0.000 2.178 7 D HA -0.118 4.524 4.640 0.003 0.000 0.202 7 D C 1.963 178.261 176.300 -0.004 0.000 0.974 7 D CA 0.848 54.849 54.000 0.001 0.000 0.841 7 D CB -0.058 40.742 40.800 -0.001 0.000 0.953 7 D HN 0.258 nan 8.370 nan 0.000 0.478 8 L N 0.509 121.735 121.223 0.005 0.000 2.056 8 L HA -0.108 4.234 4.340 0.003 0.000 0.207 8 L C 2.583 179.442 176.870 -0.018 0.000 1.078 8 L CA 1.026 55.867 54.840 0.003 0.000 0.749 8 L CB -0.209 41.869 42.059 0.032 0.000 0.901 8 L HN -0.066 nan 8.230 nan 0.000 0.433 9 R N 0.008 120.512 120.500 0.006 0.000 2.091 9 R HA -0.167 4.174 4.340 0.003 0.000 0.238 9 R C 2.368 178.644 176.300 -0.040 0.000 1.136 9 R CA 1.461 57.558 56.100 -0.004 0.000 0.959 9 R CB -0.666 29.660 30.300 0.042 0.000 0.856 9 R HN 0.384 nan 8.270 nan 0.000 0.437 10 A N 1.647 124.452 122.820 -0.024 0.000 1.877 10 A HA -0.163 4.159 4.320 0.003 0.000 0.216 10 A C 1.987 179.543 177.584 -0.046 0.000 1.186 10 A CA 1.250 53.270 52.037 -0.028 0.000 0.620 10 A CB -0.228 18.763 19.000 -0.016 0.000 0.822 10 A HN 0.205 nan 8.150 nan 0.000 0.443 11 E N -0.011 120.161 120.200 -0.048 0.000 2.150 11 E HA -0.127 4.225 4.350 0.003 0.000 0.193 11 E C 1.984 178.529 176.600 -0.091 0.000 0.985 11 E CA 1.170 57.537 56.400 -0.054 0.000 0.814 11 E CB -0.337 29.340 29.700 -0.039 0.000 0.752 11 E HN 0.779 nan 8.360 nan 0.000 0.466 12 I N 1.057 121.541 120.570 -0.144 0.000 2.333 12 I HA -0.164 4.008 4.170 0.003 0.000 0.246 12 I C 2.514 178.497 176.117 -0.223 0.000 1.106 12 I CA 1.155 62.304 61.300 -0.252 0.000 1.411 12 I CB -0.412 37.292 38.000 -0.493 0.000 1.082 12 I HN 0.004 nan 8.210 nan 0.000 0.420 13 S N 0.445 116.046 115.700 -0.165 0.000 2.603 13 S HA -0.053 4.419 4.470 0.003 0.000 0.229 13 S C 1.719 176.276 174.600 -0.071 0.000 0.972 13 S CA 0.834 58.971 58.200 -0.106 0.000 0.935 13 S CB -0.449 62.717 63.200 -0.057 0.000 0.769 13 S HN 0.524 nan 8.310 nan 0.000 0.536 14 S N -0.950 114.707 115.700 -0.072 0.000 2.539 14 S HA 0.512 4.984 4.470 0.003 0.000 0.221 14 S C 1.570 176.139 174.600 -0.052 0.000 0.987 14 S CA 0.356 58.526 58.200 -0.050 0.000 0.929 14 S CB -0.213 62.964 63.200 -0.039 0.000 0.832 14 S HN 1.361 nan 8.310 nan 0.000 0.492 15 G N 2.140 110.897 108.800 -0.072 0.000 2.184 15 G HA2 -0.329 3.633 3.960 0.003 0.000 0.264 15 G HA3 -0.329 3.633 3.960 0.003 0.000 0.264 15 G C 0.987 175.856 174.900 -0.051 0.000 0.975 15 G CA 0.470 45.531 45.100 -0.065 0.000 0.642 15 G HN 0.519 nan 8.290 nan 0.000 0.536 16 R N -1.107 119.366 120.500 -0.045 0.000 2.148 16 R HA 0.190 4.531 4.340 0.003 0.000 0.223 16 R C 0.859 177.145 176.300 -0.024 0.000 1.088 16 R CA 0.948 57.030 56.100 -0.030 0.000 0.985 16 R CB 0.028 30.314 30.300 -0.024 0.000 0.880 16 R HN 0.418 nan 8.270 nan 0.000 0.451 17 L N 0.584 121.783 121.223 -0.040 0.000 2.294 17 L HA 0.435 4.777 4.340 0.003 0.000 0.283 17 L C -0.440 176.401 176.870 -0.049 0.000 1.015 17 L CA -0.472 54.355 54.840 -0.021 0.000 0.831 17 L CB 1.458 43.505 42.059 -0.019 0.000 1.217 17 L HN -0.053 nan 8.230 nan 0.000 0.420 18 G N 6.646 115.438 108.800 -0.015 0.000 2.333 18 G HA2 0.561 4.522 3.960 0.003 0.000 0.290 18 G HA3 0.561 4.522 3.960 0.003 0.000 0.290 18 G C -0.615 174.227 174.900 -0.096 0.000 1.150 18 G CA -0.320 44.746 45.100 -0.057 0.000 0.895 18 G HN 0.620 nan 8.290 nan 0.000 0.444 19 I N 2.491 122.957 120.570 -0.173 0.000 2.497 19 I HA 0.272 4.444 4.170 0.003 0.000 0.284 19 I C -1.505 174.514 176.117 -0.164 0.000 1.060 19 I CA -0.757 60.372 61.300 -0.285 0.000 1.071 19 I CB 2.343 40.223 38.000 -0.200 0.000 1.216 19 I HN 0.408 nan 8.210 nan 0.000 0.442 20 D N 9.082 129.358 120.400 -0.207 0.000 2.788 20 D HA 0.459 5.100 4.640 0.003 0.000 0.247 20 D C -2.853 173.393 176.300 -0.090 0.000 1.236 20 D CA -1.816 52.127 54.000 -0.095 0.000 0.898 20 D CB 2.993 43.749 40.800 -0.074 0.000 1.401 20 D HN 0.089 nan 8.370 nan 0.000 0.549 21 P HA 0.300 nan 4.420 nan 0.000 0.288 21 P C -0.953 176.371 177.300 0.039 0.000 1.267 21 P CA -0.616 62.486 63.100 0.002 0.000 0.815 21 P CB 0.701 32.400 31.700 -0.002 0.000 0.989 22 F N 2.412 122.313 119.950 -0.081 0.000 2.399 22 F HA 0.504 5.032 4.527 0.003 0.000 0.334 22 F C -0.389 175.389 175.800 -0.038 0.000 1.097 22 F CA -0.348 57.610 58.000 -0.069 0.000 1.076 22 F CB 1.096 40.058 39.000 -0.064 0.000 1.162 22 F HN 0.168 nan 8.300 nan 0.000 0.495 23 D N 4.459 124.320 120.400 -0.898 0.000 2.602 23 D HA 0.099 4.741 4.640 0.003 0.000 0.245 23 D C -0.246 175.508 176.300 -0.910 0.000 1.325 23 D CA -0.156 53.412 54.000 -0.720 0.000 0.952 23 D CB 1.462 42.076 40.800 -0.310 0.000 1.317 23 D HN 0.755 nan 8.370 nan 0.000 0.577 24 D N 1.550 121.429 120.400 -0.869 0.000 2.310 24 D HA -0.142 4.499 4.640 0.003 0.000 0.212 24 D C 1.862 178.041 176.300 -0.202 0.000 0.965 24 D CA 1.576 55.273 54.000 -0.506 0.000 0.879 24 D CB 0.480 41.175 40.800 -0.177 0.000 0.921 24 D HN 0.452 nan 8.370 nan 0.000 0.510 25 T N -2.147 112.294 114.554 -0.187 0.000 3.113 25 T HA -0.059 4.293 4.350 0.003 0.000 0.263 25 T C 1.594 176.255 174.700 -0.066 0.000 1.143 25 T CA 0.241 62.285 62.100 -0.094 0.000 1.090 25 T CB -0.157 68.663 68.868 -0.080 0.000 0.922 25 T HN 0.019 nan 8.240 nan 0.000 0.521 26 L N 1.179 122.349 121.223 -0.088 0.000 2.446 26 L HA 0.358 4.700 4.340 0.003 0.000 0.219 26 L C 0.876 177.762 176.870 0.027 0.000 1.116 26 L CA 0.191 55.017 54.840 -0.024 0.000 0.844 26 L CB -0.229 41.817 42.059 -0.020 0.000 0.970 26 L HN 0.161 nan 8.230 nan 0.000 0.457 27 V N 1.185 121.124 119.914 0.042 0.000 2.599 27 V HA 0.020 4.141 4.120 0.003 0.000 0.300 27 V C 0.476 176.601 176.094 0.053 0.000 1.034 27 V CA -0.089 62.262 62.300 0.085 0.000 1.115 27 V CB 0.467 32.366 31.823 0.126 0.000 0.934 27 V HN 0.294 nan 8.190 nan 0.000 0.485 28 Q N 4.844 124.675 119.800 0.052 0.000 2.418 28 Q HA 0.368 4.709 4.340 0.003 0.000 0.276 28 Q C -1.764 174.256 176.000 0.032 0.000 1.081 28 Q CA -1.889 53.935 55.803 0.036 0.000 0.864 28 Q CB 1.222 29.979 28.738 0.032 0.000 1.384 28 Q HN 0.286 nan 8.270 nan 0.000 0.467 29 P HA -0.210 nan 4.420 nan 0.000 0.219 29 P C 0.626 177.938 177.300 0.019 0.000 1.158 29 P CA 2.019 65.132 63.100 0.020 0.000 0.895 29 P CB 0.181 31.891 31.700 0.016 0.000 0.792 30 S N -3.248 112.462 115.700 0.017 0.000 2.825 30 S HA 0.512 4.984 4.470 0.003 0.000 0.242 30 S C -0.109 174.496 174.600 0.008 0.000 0.980 30 S CA 0.016 58.222 58.200 0.012 0.000 1.107 30 S CB -0.531 62.672 63.200 0.005 0.000 1.172 30 S HN 0.243 nan 8.310 nan 0.000 0.483 31 S N 0.705 116.417 115.700 0.019 0.000 2.669 31 S HA 0.691 5.162 4.470 0.003 0.000 0.266 31 S C -1.655 172.973 174.600 0.048 0.000 1.149 31 S CA -0.918 57.293 58.200 0.018 0.000 0.842 31 S CB 1.026 64.228 63.200 0.003 0.000 1.160 31 S HN 0.863 nan 8.310 nan 0.000 0.487 32 I N 1.177 121.783 120.570 0.060 0.000 2.569 32 I HA 0.452 4.623 4.170 0.003 0.000 0.290 32 I C -1.638 174.537 176.117 0.098 0.000 1.088 32 I CA -0.493 60.870 61.300 0.104 0.000 1.047 32 I CB 1.903 40.009 38.000 0.177 0.000 1.237 32 I HN 0.779 nan 8.210 nan 0.000 0.421 33 D N 6.784 127.237 120.400 0.087 0.000 2.382 33 D HA 0.332 4.974 4.640 0.003 0.000 0.245 33 D C 0.073 176.444 176.300 0.119 0.000 1.120 33 D CA 0.195 54.243 54.000 0.080 0.000 0.890 33 D CB 1.939 42.773 40.800 0.057 0.000 1.201 33 D HN 0.402 nan 8.370 nan 0.000 0.433 34 V N -0.521 119.464 119.914 0.117 0.000 3.046 34 V HA 0.740 4.862 4.120 0.003 0.000 0.316 34 V C -0.260 175.900 176.094 0.110 0.000 1.104 34 V CA -1.004 61.390 62.300 0.157 0.000 1.006 34 V CB 2.198 34.147 31.823 0.210 0.000 1.058 34 V HN 0.405 nan 8.190 nan 0.000 0.440 35 R N 1.068 121.633 120.500 0.107 0.000 2.854 35 R HA 0.701 5.042 4.340 0.003 0.000 0.271 35 R C -1.462 174.873 176.300 0.058 0.000 0.994 35 R CA -0.938 55.208 56.100 0.076 0.000 0.945 35 R CB 2.128 32.463 30.300 0.060 0.000 1.194 35 R HN 0.744 nan 8.270 nan 0.000 0.476 36 L N 1.817 123.070 121.223 0.050 0.000 2.290 36 L HA 0.177 4.519 4.340 0.003 0.000 0.284 36 L C 0.097 176.940 176.870 -0.045 0.000 1.078 36 L CA 0.284 55.129 54.840 0.009 0.000 0.815 36 L CB 0.685 42.782 42.059 0.063 0.000 1.162 36 L HN 0.522 nan 8.230 nan 0.000 0.435 37 D N 2.804 123.110 120.400 -0.157 0.000 2.414 37 D HA 0.027 4.669 4.640 0.003 0.000 0.251 37 D C 0.444 176.565 176.300 -0.299 0.000 1.252 37 D CA 0.078 53.943 54.000 -0.225 0.000 0.999 37 D CB 1.352 41.957 40.800 -0.326 0.000 1.093 37 D HN 0.828 nan 8.370 nan 0.000 0.515 38 C N 0.161 119.315 119.300 -0.242 0.000 3.104 38 C HA 0.496 4.958 4.460 0.003 0.000 0.284 38 C C 0.626 175.508 174.990 -0.181 0.000 1.326 38 C CA -0.835 58.111 59.018 -0.119 0.000 1.725 38 C CB -1.249 26.520 27.740 0.048 0.000 2.156 38 C HN 0.264 nan 8.230 nan 0.000 0.638 39 L N 1.407 122.393 121.223 -0.396 0.000 2.322 39 L HA 0.679 5.021 4.340 0.003 0.000 0.279 39 L C -0.736 175.768 176.870 -0.611 0.000 1.036 39 L CA -0.172 54.493 54.840 -0.291 0.000 0.807 39 L CB 1.299 43.257 42.059 -0.170 0.000 1.226 39 L HN 0.108 nan 8.230 nan 0.000 0.433 40 F N 0.940 120.779 119.950 -0.186 0.000 2.588 40 F HA 0.582 5.111 4.527 0.003 0.000 0.314 40 F C 0.036 175.758 175.800 -0.130 0.000 1.069 40 F CA -0.799 57.049 58.000 -0.253 0.000 0.931 40 F CB 1.868 40.531 39.000 -0.562 0.000 1.260 40 F HN 0.256 nan 8.300 nan 0.000 0.465 41 R N 1.387 121.922 120.500 0.059 0.000 2.494 41 R HA 0.741 5.082 4.340 0.003 0.000 0.305 41 R C -1.171 175.182 176.300 0.090 0.000 0.959 41 R CA -0.914 55.200 56.100 0.024 0.000 0.864 41 R CB 2.134 32.390 30.300 -0.073 0.000 1.159 41 R HN 0.556 nan 8.270 nan 0.000 0.446 42 V N -0.075 119.904 119.914 0.110 0.000 2.881 42 V HA 0.649 4.771 4.120 0.003 0.000 0.316 42 V C -0.702 175.489 176.094 0.163 0.000 1.070 42 V CA -0.932 61.506 62.300 0.230 0.000 0.976 42 V CB 1.481 33.444 31.823 0.233 0.000 1.038 42 V HN 0.431 nan 8.190 nan 0.000 0.446 43 F N 2.003 122.026 119.950 0.122 0.000 2.408 43 F HA 0.506 5.035 4.527 0.003 0.000 0.344 43 F C 0.859 176.726 175.800 0.112 0.000 1.112 43 F CA -0.726 57.345 58.000 0.119 0.000 1.096 43 F CB 1.163 40.247 39.000 0.139 0.000 1.129 43 F HN 0.495 nan 8.300 nan 0.000 0.486 44 N N 3.656 122.491 118.700 0.226 0.000 2.868 44 N HA 0.008 4.749 4.740 0.003 0.000 0.252 44 N C 0.520 176.170 175.510 0.232 0.000 1.130 44 N CA -0.079 53.084 53.050 0.189 0.000 1.026 44 N CB 0.181 38.755 38.487 0.144 0.000 1.335 44 N HN 0.557 nan 8.380 nan 0.000 0.516 45 N N -0.153 118.673 118.700 0.209 0.000 2.461 45 N HA -0.096 4.646 4.740 0.003 0.000 0.188 45 N C 1.020 176.618 175.510 0.146 0.000 1.134 45 N CA 0.332 53.502 53.050 0.201 0.000 0.878 45 N CB -0.230 38.355 38.487 0.163 0.000 0.972 45 N HN 0.268 nan 8.380 nan 0.000 0.456 46 T N -2.663 111.955 114.554 0.107 0.000 3.088 46 T HA 0.179 4.531 4.350 0.003 0.000 0.259 46 T C 1.536 176.251 174.700 0.025 0.000 1.122 46 T CA 0.166 62.302 62.100 0.060 0.000 1.095 46 T CB -0.028 68.863 68.868 0.039 0.000 0.930 46 T HN 0.167 nan 8.240 nan 0.000 0.508 47 R N -1.000 119.506 120.500 0.009 0.000 2.308 47 R HA 0.301 4.642 4.340 0.003 0.000 0.202 47 R C -0.594 175.562 176.300 -0.240 0.000 0.898 47 R CA 0.042 56.054 56.100 -0.146 0.000 1.046 47 R CB 0.403 30.535 30.300 -0.280 0.000 1.026 47 R HN 0.386 nan 8.270 nan 0.000 0.512 48 Y N -0.317 119.998 120.300 0.026 0.000 2.446 48 Y HA 0.106 4.657 4.550 0.002 0.000 0.345 48 Y C 1.568 177.491 175.900 0.039 0.000 0.984 48 Y CA -0.805 57.301 58.100 0.010 0.000 1.058 48 Y CB 1.942 40.398 38.460 -0.007 0.000 1.220 48 Y HN -0.055 nan 8.280 nan 0.000 0.455 49 T N -2.174 112.517 114.554 0.228 0.000 2.904 49 T HA -0.024 4.328 4.350 0.003 0.000 0.267 49 T C 0.179 175.051 174.700 0.287 0.000 1.059 49 T CA 1.554 63.796 62.100 0.237 0.000 1.137 49 T CB -0.303 68.733 68.868 0.280 0.000 0.879 49 T HN 0.796 nan 8.240 nan 0.000 0.467 50 H N -1.226 117.921 119.070 0.129 0.000 2.987 50 H HA 0.453 5.010 4.556 0.002 0.000 0.316 50 H C -1.819 173.520 175.328 0.018 0.000 1.380 50 H CA -1.420 54.665 56.048 0.062 0.000 1.160 50 H CB 0.355 30.142 29.762 0.040 0.000 1.865 50 H HN 0.178 nan 8.280 nan 0.000 0.521 51 I N 1.607 122.191 120.570 0.024 0.000 2.365 51 I HA 0.109 4.280 4.170 0.003 0.000 0.291 51 I C -0.180 175.962 176.117 0.041 0.000 1.004 51 I CA -0.058 61.203 61.300 -0.066 0.000 1.311 51 I CB 1.064 39.057 38.000 -0.012 0.000 1.401 51 I HN 0.419 nan 8.210 nan 0.000 0.491 52 D N 8.753 129.131 120.400 -0.036 0.000 2.454 52 D HA 0.299 4.941 4.640 0.003 0.000 0.247 52 D C -1.905 174.403 176.300 0.013 0.000 1.129 52 D CA -2.141 51.889 54.000 0.050 0.000 0.877 52 D CB 2.055 42.897 40.800 0.070 0.000 1.082 52 D HN 0.136 nan 8.370 nan 0.000 0.537 53 P HA -0.058 nan 4.420 nan 0.000 0.221 53 P C 0.819 178.129 177.300 0.017 0.000 1.145 53 P CA 0.794 63.904 63.100 0.017 0.000 0.795 53 P CB 0.350 32.062 31.700 0.019 0.000 0.775 54 A N -1.665 121.169 122.820 0.022 0.000 2.178 54 A HA 0.032 4.354 4.320 0.003 0.000 0.211 54 A C 1.046 178.641 177.584 0.019 0.000 1.157 54 A CA 0.679 52.728 52.037 0.021 0.000 0.780 54 A CB -0.413 18.602 19.000 0.025 0.000 0.828 54 A HN 0.151 nan 8.150 nan 0.000 0.476 55 K N -0.416 119.992 120.400 0.013 0.000 2.185 55 K HA 0.451 4.773 4.320 0.003 0.000 0.240 55 K C -0.433 176.165 176.600 -0.004 0.000 0.983 55 K CA -0.585 55.708 56.287 0.009 0.000 0.873 55 K CB 1.302 33.808 32.500 0.010 0.000 1.118 55 K HN 0.285 nan 8.250 nan 0.000 0.441 56 Q N 1.489 121.290 119.800 0.001 0.000 2.271 56 Q HA 0.126 4.467 4.340 0.003 0.000 0.258 56 Q C -1.159 174.836 176.000 -0.007 0.000 0.936 56 Q CA -0.260 55.541 55.803 -0.004 0.000 0.909 56 Q CB 1.122 29.864 28.738 0.007 0.000 1.253 56 Q HN 0.377 nan 8.270 nan 0.000 0.440 57 Q N 3.710 123.486 119.800 -0.039 0.000 2.788 57 Q HA 0.117 4.458 4.340 0.003 0.000 0.261 57 Q C -0.543 175.452 176.000 -0.008 0.000 1.029 57 Q CA -0.505 55.263 55.803 -0.057 0.000 0.848 57 Q CB 1.090 29.648 28.738 -0.300 0.000 1.185 57 Q HN 0.789 nan 8.270 nan 0.000 0.482 58 D N 1.948 122.379 120.400 0.052 0.000 2.230 58 D HA -0.238 4.404 4.640 0.003 0.000 0.189 58 D C 0.356 176.692 176.300 0.060 0.000 1.006 58 D CA 1.732 55.760 54.000 0.047 0.000 0.853 58 D CB 0.323 41.155 40.800 0.053 0.000 0.959 58 D HN 0.529 nan 8.370 nan 0.000 0.449 59 E N -0.024 120.266 120.200 0.150 0.000 2.296 59 E HA 0.027 4.379 4.350 0.003 0.000 0.196 59 E C 1.190 177.921 176.600 0.219 0.000 1.143 59 E CA -0.344 56.145 56.400 0.150 0.000 1.145 59 E CB 0.211 29.985 29.700 0.123 0.000 1.215 59 E HN 0.092 nan 8.360 nan 0.000 0.447 60 L N 0.889 122.161 121.223 0.082 0.000 2.217 60 L HA -0.015 4.327 4.340 0.003 0.000 0.211 60 L C 0.889 177.672 176.870 -0.145 0.000 1.107 60 L CA 1.401 56.210 54.840 -0.051 0.000 0.783 60 L CB -0.076 41.844 42.059 -0.233 0.000 0.919 60 L HN 0.155 nan 8.230 nan 0.000 0.442 61 T N -4.396 110.053 114.554 -0.176 0.000 2.883 61 T HA 0.716 5.068 4.350 0.003 0.000 0.296 61 T C -0.362 174.281 174.700 -0.095 0.000 1.117 61 T CA -0.708 61.245 62.100 -0.245 0.000 1.006 61 T CB 1.831 70.462 68.868 -0.395 0.000 1.191 61 T HN -0.045 nan 8.240 nan 0.000 0.508 62 S N 0.720 116.385 115.700 -0.058 0.000 2.541 62 S HA 0.619 5.090 4.470 0.003 0.000 0.280 62 S C -1.089 173.519 174.600 0.015 0.000 1.112 62 S CA -0.810 57.387 58.200 -0.004 0.000 0.925 62 S CB 1.279 64.496 63.200 0.029 0.000 1.067 62 S HN 0.684 nan 8.310 nan 0.000 0.479 63 L N 2.754 123.989 121.223 0.020 0.000 2.410 63 L HA 0.508 4.850 4.340 0.003 0.000 0.273 63 L C -0.367 176.551 176.870 0.079 0.000 1.152 63 L CA 0.381 55.244 54.840 0.038 0.000 0.855 63 L CB 0.566 42.637 42.059 0.020 0.000 1.129 63 L HN 0.492 nan 8.230 nan 0.000 0.463 64 V N 4.016 124.007 119.914 0.128 0.000 2.971 64 V HA 0.567 4.689 4.120 0.003 0.000 0.309 64 V C -0.686 175.556 176.094 0.247 0.000 1.130 64 V CA -0.779 61.631 62.300 0.183 0.000 0.964 64 V CB 2.312 34.278 31.823 0.239 0.000 1.029 64 V HN 0.795 nan 8.190 nan 0.000 0.427 65 Q N 4.407 124.344 119.800 0.230 0.000 2.281 65 Q HA 0.495 4.837 4.340 0.003 0.000 0.263 65 Q C -2.887 173.242 176.000 0.216 0.000 0.989 65 Q CA -1.400 54.551 55.803 0.245 0.000 0.852 65 Q CB 3.061 31.890 28.738 0.152 0.000 1.337 65 Q HN 0.600 nan 8.270 nan 0.000 0.418 66 P HA 0.109 nan 4.420 nan 0.000 0.276 66 P C -0.083 177.305 177.300 0.147 0.000 1.235 66 P CA -0.233 62.977 63.100 0.183 0.000 0.772 66 P CB 0.856 32.682 31.700 0.209 0.000 0.871 67 V N 2.042 122.021 119.914 0.109 0.000 3.484 67 V HA -0.084 4.037 4.120 0.003 0.000 0.304 67 V C 0.611 176.769 176.094 0.107 0.000 1.116 67 V CA -0.244 62.112 62.300 0.093 0.000 1.187 67 V CB -0.489 31.376 31.823 0.070 0.000 1.062 67 V HN 0.557 nan 8.190 nan 0.000 0.489 68 D N 2.082 122.533 120.400 0.085 0.000 2.660 68 D HA 0.158 4.800 4.640 0.003 0.000 0.253 68 D C 1.296 177.654 176.300 0.096 0.000 1.256 68 D CA 1.267 55.316 54.000 0.081 0.000 0.914 68 D CB -0.483 40.350 40.800 0.054 0.000 1.137 68 D HN 1.222 nan 8.370 nan 0.000 0.542 69 G N 2.278 111.153 108.800 0.125 0.000 2.175 69 G HA2 -0.349 3.612 3.960 0.003 0.000 0.265 69 G HA3 -0.349 3.612 3.960 0.003 0.000 0.265 69 G C 0.190 175.243 174.900 0.254 0.000 0.979 69 G CA 0.358 45.541 45.100 0.139 0.000 0.663 69 G HN 0.568 nan 8.290 nan 0.000 0.533 70 E N 1.138 121.495 120.200 0.263 0.000 2.242 70 E HA 0.464 4.816 4.350 0.003 0.000 0.275 70 E C -1.991 174.784 176.600 0.292 0.000 1.002 70 E CA -1.900 54.682 56.400 0.302 0.000 0.841 70 E CB 1.638 31.427 29.700 0.148 0.000 1.109 70 E HN 0.205 nan 8.360 nan 0.000 0.394 71 P HA 0.030 nan 4.420 nan 0.000 0.274 71 P C -1.041 176.128 177.300 -0.219 0.000 1.237 71 P CA -0.167 62.687 63.100 -0.410 0.000 0.793 71 P CB 0.501 31.593 31.700 -1.013 0.000 0.977 72 F N 2.240 121.967 119.950 -0.371 0.000 2.371 72 F HA 0.283 4.811 4.527 0.002 0.000 0.363 72 F C -0.431 175.119 175.800 -0.416 0.000 1.122 72 F CA -0.588 57.163 58.000 -0.414 0.000 1.129 72 F CB 0.674 39.257 39.000 -0.696 0.000 1.173 72 F HN -0.038 nan 8.300 nan 0.000 0.489 73 V N 7.740 127.179 119.914 -0.791 0.000 2.461 73 V HA 0.184 4.305 4.120 0.003 0.000 0.275 73 V C -0.390 175.414 176.094 -0.483 0.000 1.047 73 V CA -0.557 61.412 62.300 -0.551 0.000 0.955 73 V CB 1.305 32.862 31.823 -0.443 0.000 0.988 73 V HN 0.605 nan 8.190 nan 0.000 0.471 74 L N 6.311 127.339 121.223 -0.325 0.000 2.356 74 L HA 0.459 4.801 4.340 0.003 0.000 0.264 74 L C 0.124 176.887 176.870 -0.178 0.000 1.029 74 L CA 0.028 54.788 54.840 -0.134 0.000 0.897 74 L CB 0.201 42.254 42.059 -0.010 0.000 1.256 74 L HN 0.612 nan 8.230 nan 0.000 0.444 75 H N 4.204 123.232 119.070 -0.070 0.000 2.629 75 H HA 0.225 4.783 4.556 0.003 0.000 0.357 75 H C -2.177 173.141 175.328 -0.015 0.000 1.121 75 H CA -1.544 54.474 56.048 -0.049 0.000 1.406 75 H CB 0.620 30.348 29.762 -0.057 0.000 1.456 75 H HN 0.378 nan 8.280 nan 0.000 0.579 76 P HA -0.075 nan 4.420 nan 0.000 0.261 76 P C 0.969 178.310 177.300 0.070 0.000 1.173 76 P CA 1.419 64.554 63.100 0.058 0.000 0.760 76 P CB 0.323 32.049 31.700 0.043 0.000 0.783 77 G N 1.405 110.241 108.800 0.061 0.000 2.199 77 G HA2 -0.202 3.760 3.960 0.003 0.000 0.254 77 G HA3 -0.202 3.760 3.960 0.003 0.000 0.254 77 G C 0.112 175.059 174.900 0.078 0.000 0.982 77 G CA -0.307 44.826 45.100 0.055 0.000 0.632 77 G HN 0.527 nan 8.290 nan 0.000 0.529 78 E N -0.367 119.895 120.200 0.104 0.000 2.343 78 E HA 0.561 4.913 4.350 0.003 0.000 0.269 78 E C -0.950 175.761 176.600 0.184 0.000 1.047 78 E CA -0.491 55.987 56.400 0.131 0.000 0.874 78 E CB 1.475 31.255 29.700 0.134 0.000 1.033 78 E HN 0.233 nan 8.360 nan 0.000 0.409 79 F N 2.778 122.738 119.950 0.016 0.000 2.477 79 F HA 0.347 4.875 4.527 0.001 0.000 0.335 79 F C -0.795 175.073 175.800 0.113 0.000 1.130 79 F CA -0.856 57.140 58.000 -0.006 0.000 0.948 79 F CB 1.072 39.970 39.000 -0.169 0.000 1.154 79 F HN 0.154 nan 8.300 nan 0.000 0.439 80 V N 5.189 124.797 119.914 -0.510 0.000 2.925 80 V HA 0.666 4.787 4.120 0.003 0.000 0.311 80 V C -1.595 174.301 176.094 -0.330 0.000 1.104 80 V CA -1.030 61.144 62.300 -0.209 0.000 0.954 80 V CB 1.857 33.705 31.823 0.042 0.000 1.022 80 V HN 0.741 nan 8.190 nan 0.000 0.427 81 L N 3.937 125.101 121.223 -0.099 0.000 2.309 81 L HA 0.938 5.280 4.340 0.003 0.000 0.282 81 L C 0.786 177.601 176.870 -0.092 0.000 1.036 81 L CA 0.154 54.941 54.840 -0.089 0.000 0.806 81 L CB 1.484 43.547 42.059 0.007 0.000 1.220 81 L HN 1.062 nan 8.230 nan 0.000 0.429 82 G N 1.179 109.892 108.800 -0.145 0.000 3.086 82 G HA2 0.739 4.701 3.960 0.003 0.000 0.282 82 G HA3 0.739 4.701 3.960 0.003 0.000 0.282 82 G C -1.463 173.299 174.900 -0.230 0.000 1.343 82 G CA -0.363 44.540 45.100 -0.329 0.000 0.895 82 G HN 0.474 nan 8.290 nan 0.000 0.557 83 S N -1.153 114.377 115.700 -0.284 0.000 2.595 83 S HA 0.663 5.135 4.470 0.003 0.000 0.281 83 S C -0.050 174.489 174.600 -0.100 0.000 1.117 83 S CA -0.400 57.712 58.200 -0.148 0.000 0.873 83 S CB 1.694 64.773 63.200 -0.202 0.000 1.108 83 S HN 1.125 nan 8.310 nan 0.000 0.477 84 T N 0.143 114.719 114.554 0.037 0.000 2.919 84 T HA 0.248 4.600 4.350 0.003 0.000 0.302 84 T C 1.333 176.082 174.700 0.081 0.000 1.031 84 T CA -0.553 61.613 62.100 0.110 0.000 1.127 84 T CB 0.141 69.175 68.868 0.276 0.000 0.952 84 T HN 0.631 nan 8.240 nan 0.000 0.540 85 L N 1.372 122.619 121.223 0.040 0.000 2.083 85 L HA 0.084 4.426 4.340 0.003 0.000 0.209 85 L C 0.775 177.735 176.870 0.150 0.000 1.083 85 L CA 1.227 56.068 54.840 0.002 0.000 0.752 85 L CB -0.399 41.660 42.059 0.001 0.000 0.899 85 L HN 0.658 nan 8.230 nan 0.000 0.433 86 E N 1.346 121.640 120.200 0.157 0.000 2.415 86 E HA 0.155 4.506 4.350 0.003 0.000 0.262 86 E C -0.445 176.194 176.600 0.066 0.000 1.038 86 E CA 0.169 56.571 56.400 0.003 0.000 0.921 86 E CB 0.712 30.225 29.700 -0.311 0.000 0.950 86 E HN 0.261 nan 8.360 nan 0.000 0.438 87 L N 3.852 124.944 121.223 -0.217 0.000 2.282 87 L HA 0.414 4.756 4.340 0.003 0.000 0.288 87 L C -1.196 175.485 176.870 -0.316 0.000 1.033 87 L CA -0.514 54.123 54.840 -0.339 0.000 0.807 87 L CB 0.243 42.071 42.059 -0.386 0.000 1.209 87 L HN 0.470 nan 8.230 nan 0.000 0.423 88 F N 2.002 121.952 119.950 -0.000 0.000 2.450 88 F HA 0.438 4.966 4.527 0.002 0.000 0.332 88 F C 0.380 176.208 175.800 0.046 0.000 1.093 88 F CA -0.447 57.587 58.000 0.056 0.000 1.003 88 F CB 2.244 41.320 39.000 0.126 0.000 1.151 88 F HN 0.257 nan 8.300 nan 0.000 0.474 89 T N 4.503 119.177 114.554 0.199 0.000 2.864 89 T HA 0.499 4.851 4.350 0.003 0.000 0.299 89 T C -0.739 174.035 174.700 0.124 0.000 1.011 89 T CA -0.476 61.693 62.100 0.114 0.000 0.975 89 T CB 0.607 69.485 68.868 0.017 0.000 0.962 89 T HN 0.140 nan 8.240 nan 0.000 0.448 90 L N 6.780 128.089 121.223 0.144 0.000 2.312 90 L HA 0.504 4.846 4.340 0.003 0.000 0.281 90 L C -1.646 175.258 176.870 0.058 0.000 1.070 90 L CA -1.784 53.115 54.840 0.098 0.000 0.805 90 L CB 0.522 42.647 42.059 0.109 0.000 1.174 90 L HN 0.366 nan 8.230 nan 0.000 0.434 91 P HA 0.135 nan 4.420 nan 0.000 0.279 91 P C -0.614 176.701 177.300 0.024 0.000 1.282 91 P CA -0.326 62.786 63.100 0.020 0.000 0.788 91 P CB 0.703 32.408 31.700 0.008 0.000 1.139 92 D N -1.216 119.195 120.400 0.019 0.000 2.325 92 D HA -0.046 4.596 4.640 0.003 0.000 0.225 92 D C 0.381 176.690 176.300 0.016 0.000 1.096 92 D CA 0.104 54.118 54.000 0.023 0.000 0.844 92 D CB -1.128 39.685 40.800 0.023 0.000 0.925 92 D HN 0.253 nan 8.370 nan 0.000 0.513 93 N N -0.188 118.518 118.700 0.010 0.000 2.238 93 N HA 0.154 4.896 4.740 0.003 0.000 0.235 93 N C -0.776 174.735 175.510 0.001 0.000 1.209 93 N CA -0.409 52.644 53.050 0.006 0.000 0.879 93 N CB 0.326 38.813 38.487 0.002 0.000 1.136 93 N HN -0.003 nan 8.380 nan 0.000 0.517 94 L N 0.792 122.014 121.223 -0.002 0.000 2.381 94 L HA 0.876 5.217 4.340 0.003 0.000 0.268 94 L C -0.495 176.349 176.870 -0.043 0.000 0.997 94 L CA -1.265 53.561 54.840 -0.023 0.000 0.818 94 L CB 1.800 43.845 42.059 -0.024 0.000 1.310 94 L HN 0.229 nan 8.230 nan 0.000 0.416 95 A N 1.169 123.932 122.820 -0.095 0.000 2.384 95 A HA 0.962 5.284 4.320 0.003 0.000 0.312 95 A C -0.308 177.077 177.584 -0.332 0.000 1.113 95 A CA -0.166 51.744 52.037 -0.212 0.000 0.779 95 A CB 1.648 20.530 19.000 -0.196 0.000 1.307 95 A HN 0.741 nan 8.150 nan 0.000 0.436 96 G N 0.339 108.833 108.800 -0.510 0.000 2.448 96 G HA2 0.615 4.577 3.960 0.003 0.000 0.324 96 G HA3 0.615 4.577 3.960 0.003 0.000 0.324 96 G C -0.889 173.631 174.900 -0.633 0.000 1.203 96 G CA -0.598 44.209 45.100 -0.489 0.000 0.954 96 G HN 0.593 nan 8.290 nan 0.000 0.480 97 R N 1.427 121.663 120.500 -0.440 0.000 2.513 97 R HA 0.301 4.643 4.340 0.003 0.000 0.301 97 R C -0.535 175.565 176.300 -0.334 0.000 0.968 97 R CA -0.706 55.176 56.100 -0.364 0.000 0.872 97 R CB 2.104 32.272 30.300 -0.220 0.000 1.177 97 R HN 0.419 nan 8.270 nan 0.000 0.444 98 L N 3.355 124.316 121.223 -0.437 0.000 2.426 98 L HA 0.183 4.524 4.340 0.003 0.000 0.271 98 L C 0.511 177.105 176.870 -0.461 0.000 1.169 98 L CA 0.479 54.987 54.840 -0.554 0.000 0.836 98 L CB 0.456 41.955 42.059 -0.934 0.000 1.112 98 L HN 0.385 nan 8.230 nan 0.000 0.465 99 E N 1.487 121.588 120.200 -0.165 0.000 2.393 99 E HA 0.413 4.765 4.350 0.003 0.000 0.273 99 E C -0.389 176.338 176.600 0.211 0.000 0.918 99 E CA -0.724 55.736 56.400 0.100 0.000 0.773 99 E CB 1.888 31.615 29.700 0.045 0.000 1.275 99 E HN 0.623 nan 8.360 nan 0.000 0.451 100 G N 0.878 109.814 108.800 0.227 0.000 2.539 100 G HA2 0.245 4.207 3.960 0.003 0.000 0.258 100 G HA3 0.245 4.207 3.960 0.003 0.000 0.258 100 G C -0.159 174.790 174.900 0.082 0.000 1.202 100 G CA -0.414 44.770 45.100 0.140 0.000 0.851 100 G HN 0.139 nan 8.290 nan 0.000 0.556 101 K N 0.841 121.281 120.400 0.066 0.000 2.205 101 K HA 0.158 4.480 4.320 0.003 0.000 0.279 101 K C 1.289 177.913 176.600 0.039 0.000 1.027 101 K CA -0.286 56.031 56.287 0.050 0.000 0.932 101 K CB 1.731 34.261 32.500 0.050 0.000 1.032 101 K HN 0.452 nan 8.250 nan 0.000 0.466 102 S N 1.876 117.596 115.700 0.033 0.000 2.387 102 S HA -0.158 4.314 4.470 0.003 0.000 0.230 102 S C 1.486 176.101 174.600 0.025 0.000 1.035 102 S CA 2.101 60.317 58.200 0.027 0.000 1.014 102 S CB 0.063 63.277 63.200 0.023 0.000 0.836 102 S HN 0.660 nan 8.310 nan 0.000 0.466 103 S N 1.531 117.248 115.700 0.029 0.000 2.371 103 S HA 0.089 4.561 4.470 0.003 0.000 0.224 103 S C 1.790 176.408 174.600 0.029 0.000 1.029 103 S CA 1.148 59.365 58.200 0.029 0.000 0.978 103 S CB -0.440 62.780 63.200 0.033 0.000 0.833 103 S HN 0.501 nan 8.310 nan 0.000 0.466 104 L N 1.291 122.534 121.223 0.033 0.000 2.270 104 L HA 0.144 4.486 4.340 0.003 0.000 0.210 104 L C 2.727 179.609 176.870 0.021 0.000 1.104 104 L CA 0.741 55.600 54.840 0.031 0.000 0.804 104 L CB -1.032 41.051 42.059 0.039 0.000 0.937 104 L HN 0.423 nan 8.230 nan 0.000 0.450 105 G N 0.382 109.194 108.800 0.020 0.000 2.432 105 G HA2 -0.214 3.748 3.960 0.003 0.000 0.219 105 G HA3 -0.214 3.748 3.960 0.003 0.000 0.219 105 G C 1.713 176.619 174.900 0.009 0.000 1.135 105 G CA 0.258 45.365 45.100 0.012 0.000 0.767 105 G HN 0.294 nan 8.290 nan 0.000 0.550 106 R N -0.321 120.186 120.500 0.012 0.000 2.307 106 R HA 0.215 4.557 4.340 0.003 0.000 0.199 106 R C 1.724 178.029 176.300 0.008 0.000 1.000 106 R CA 0.188 56.294 56.100 0.010 0.000 1.023 106 R CB -0.109 30.198 30.300 0.012 0.000 0.908 106 R HN 0.364 nan 8.270 nan 0.000 0.473 107 L N -0.759 120.469 121.223 0.008 0.000 2.640 107 L HA 0.235 4.577 4.340 0.003 0.000 0.230 107 L C 0.936 177.805 176.870 -0.001 0.000 1.123 107 L CA 0.271 55.114 54.840 0.005 0.000 0.900 107 L CB 0.518 42.582 42.059 0.008 0.000 1.146 107 L HN 0.376 nan 8.230 nan 0.000 0.484 108 G N 1.039 109.839 108.800 -0.001 0.000 2.131 108 G HA2 -0.253 3.709 3.960 0.003 0.000 0.223 108 G HA3 -0.253 3.709 3.960 0.003 0.000 0.223 108 G C -0.280 174.617 174.900 -0.005 0.000 0.990 108 G CA -0.231 44.867 45.100 -0.004 0.000 0.671 108 G HN 0.132 nan 8.290 nan 0.000 0.521 109 L N 0.836 122.057 121.223 -0.003 0.000 2.290 109 L HA 0.805 5.147 4.340 0.003 0.000 0.284 109 L C 0.110 176.970 176.870 -0.015 0.000 1.078 109 L CA -0.774 54.064 54.840 -0.003 0.000 0.815 109 L CB 1.018 43.081 42.059 0.006 0.000 1.162 109 L HN 0.130 nan 8.230 nan 0.000 0.435 110 L N 4.039 125.251 121.223 -0.019 0.000 2.317 110 L HA 0.514 4.856 4.340 0.003 0.000 0.281 110 L C 1.051 177.892 176.870 -0.049 0.000 1.024 110 L CA 0.046 54.850 54.840 -0.058 0.000 0.810 110 L CB 1.865 43.901 42.059 -0.039 0.000 1.240 110 L HN 0.803 nan 8.230 nan 0.000 0.427 111 T N -3.537 110.950 114.554 -0.111 0.000 2.975 111 T HA 0.145 4.496 4.350 0.003 0.000 0.257 111 T C 0.369 175.120 174.700 0.085 0.000 1.003 111 T CA 0.184 62.292 62.100 0.012 0.000 0.932 111 T CB -0.000 68.945 68.868 0.129 0.000 1.087 111 T HN 0.701 nan 8.240 nan 0.000 0.512 112 H N -0.084 119.014 119.070 0.046 0.000 3.061 112 H HA 0.488 5.047 4.556 0.004 0.000 0.210 112 H C 0.055 175.426 175.328 0.071 0.000 1.326 112 H CA -0.274 55.805 56.048 0.052 0.000 1.380 112 H CB -0.271 29.501 29.762 0.017 0.000 2.147 112 H HN 0.035 nan 8.280 nan 0.000 0.562 113 S N 1.995 117.737 115.700 0.070 0.000 2.521 113 S HA -0.311 4.161 4.470 0.003 0.000 0.246 113 S C 1.643 176.280 174.600 0.063 0.000 1.059 113 S CA 3.817 62.046 58.200 0.048 0.000 1.302 113 S CB -0.492 62.762 63.200 0.091 0.000 1.216 113 S HN 0.991 nan 8.310 nan 0.000 0.421 114 T N -2.162 112.434 114.554 0.070 0.000 12.346 114 T HA -0.112 4.239 4.350 0.003 0.000 0.391 114 T C -0.002 174.759 174.700 0.103 0.000 1.644 114 T CA 0.676 62.826 62.100 0.084 0.000 2.695 114 T CB -1.764 67.180 68.868 0.126 0.000 2.514 114 T HN 2.067 nan 8.240 nan 0.000 0.549 115 A N 0.601 123.505 122.820 0.139 0.000 2.104 115 A HA 0.685 5.006 4.320 0.003 0.000 0.294 115 A C 0.285 177.944 177.584 0.126 0.000 0.988 115 A CA 0.339 52.450 52.037 0.123 0.000 0.992 115 A CB 0.274 19.337 19.000 0.104 0.000 1.198 115 A HN 1.897 nan 8.150 nan 0.000 0.345 116 G N 0.475 109.340 108.800 0.109 0.000 3.839 116 G HA2 0.464 4.426 3.960 0.003 0.000 0.286 116 G HA3 0.464 4.426 3.960 0.003 0.000 0.286 116 G C -0.329 174.518 174.900 -0.089 0.000 1.005 116 G CA -0.092 44.977 45.100 -0.052 0.000 0.824 116 G HN 0.739 nan 8.290 nan 0.000 0.489 117 F N 2.217 122.092 119.950 -0.125 0.000 2.404 117 F HA 0.605 5.134 4.527 0.002 0.000 0.354 117 F C -0.546 175.146 175.800 -0.180 0.000 1.122 117 F CA -1.286 56.634 58.000 -0.134 0.000 1.080 117 F CB 1.087 40.042 39.000 -0.075 0.000 1.131 117 F HN -0.185 nan 8.300 nan 0.000 0.471 118 I N 5.361 125.629 120.570 -0.503 0.000 2.354 118 I HA 0.196 4.368 4.170 0.003 0.000 0.286 118 I C -0.348 175.622 176.117 -0.246 0.000 1.007 118 I CA -0.776 60.267 61.300 -0.427 0.000 1.167 118 I CB 0.652 38.283 38.000 -0.615 0.000 1.320 118 I HN 0.481 nan 8.210 nan 0.000 0.458 119 D N 8.378 128.808 120.400 0.050 0.000 2.449 119 D HA 0.135 4.777 4.640 0.003 0.000 0.236 119 D C -2.205 174.164 176.300 0.115 0.000 1.149 119 D CA -0.836 53.270 54.000 0.176 0.000 0.878 119 D CB 0.319 41.245 40.800 0.209 0.000 1.198 119 D HN 0.233 nan 8.370 nan 0.000 0.446 120 P HA 0.151 nan 4.420 nan 0.000 0.268 120 P C 0.868 178.233 177.300 0.107 0.000 1.204 120 P CA 0.329 63.476 63.100 0.080 0.000 0.768 120 P CB 0.712 32.450 31.700 0.064 0.000 0.842 121 G N 1.970 110.831 108.800 0.102 0.000 2.213 121 G HA2 -0.274 3.688 3.960 0.003 0.000 0.236 121 G HA3 -0.274 3.688 3.960 0.003 0.000 0.236 121 G C 0.080 175.044 174.900 0.107 0.000 0.991 121 G CA -0.369 44.783 45.100 0.086 0.000 0.629 121 G HN 0.553 nan 8.290 nan 0.000 0.517 122 F N 2.179 122.135 119.950 0.011 0.000 2.553 122 F HA 0.537 5.066 4.527 0.003 0.000 0.356 122 F C 0.495 176.304 175.800 0.016 0.000 1.142 122 F CA 1.048 59.055 58.000 0.012 0.000 1.322 122 F CB 1.095 40.095 39.000 -0.001 0.000 1.126 122 F HN 0.114 nan 8.300 nan 0.000 0.599 123 S N 3.236 118.427 115.700 -0.849 0.000 2.668 123 S HA 0.727 5.199 4.470 0.003 0.000 0.277 123 S C -0.446 173.678 174.600 -0.794 0.000 1.170 123 S CA 0.083 57.966 58.200 -0.529 0.000 0.994 123 S CB 0.843 63.880 63.200 -0.271 0.000 1.051 123 S HN 1.388 nan 8.310 nan 0.000 0.484 124 G N 2.944 111.513 108.800 -0.385 0.000 2.369 124 G HA2 0.175 4.137 3.960 0.003 0.000 0.293 124 G HA3 0.175 4.137 3.960 0.003 0.000 0.293 124 G C -1.955 173.002 174.900 0.096 0.000 1.301 124 G CA -0.964 44.005 45.100 -0.217 0.000 0.913 124 G HN 0.654 nan 8.290 nan 0.000 0.540 125 H N -0.079 119.111 119.070 0.200 0.000 2.646 125 H HA 0.368 4.926 4.556 0.003 0.000 0.325 125 H C 0.587 176.096 175.328 0.302 0.000 1.075 125 H CA 0.246 56.440 56.048 0.243 0.000 1.421 125 H CB 1.062 30.890 29.762 0.111 0.000 1.461 125 H HN 0.340 nan 8.280 nan 0.000 0.525 126 I N 3.034 123.834 120.570 0.383 0.000 2.471 126 I HA -0.050 4.122 4.170 0.003 0.000 0.286 126 I C 0.828 177.004 176.117 0.098 0.000 1.079 126 I CA 0.015 61.403 61.300 0.146 0.000 1.398 126 I CB 0.553 38.499 38.000 -0.091 0.000 1.403 126 I HN 0.423 nan 8.210 nan 0.000 0.530 127 T N 7.885 122.487 114.554 0.079 0.000 2.888 127 T HA 0.296 4.647 4.350 0.003 0.000 0.301 127 T C 0.028 174.745 174.700 0.029 0.000 1.001 127 T CA -0.078 62.054 62.100 0.054 0.000 1.147 127 T CB 0.183 69.098 68.868 0.078 0.000 0.931 127 T HN 0.277 nan 8.240 nan 0.000 0.541 128 L N 3.384 124.613 121.223 0.010 0.000 2.329 128 L HA 0.484 4.825 4.340 0.003 0.000 0.279 128 L C 0.080 176.954 176.870 0.007 0.000 1.014 128 L CA -0.883 53.973 54.840 0.026 0.000 0.814 128 L CB 1.668 43.733 42.059 0.009 0.000 1.257 128 L HN 0.565 nan 8.230 nan 0.000 0.424 129 E N 3.919 124.148 120.200 0.049 0.000 2.055 129 E HA 0.457 4.809 4.350 0.003 0.000 0.274 129 E C -1.086 175.481 176.600 -0.056 0.000 0.949 129 E CA -0.121 56.274 56.400 -0.008 0.000 0.775 129 E CB 1.162 31.016 29.700 0.256 0.000 1.097 129 E HN 0.351 nan 8.360 nan 0.000 0.404 130 L N 1.998 123.093 121.223 -0.213 0.000 2.289 130 L HA 0.579 4.921 4.340 0.003 0.000 0.285 130 L C 0.072 176.913 176.870 -0.048 0.000 1.049 130 L CA -0.433 54.357 54.840 -0.083 0.000 0.804 130 L CB 1.419 43.460 42.059 -0.031 0.000 1.195 130 L HN 0.365 nan 8.230 nan 0.000 0.428 131 S N 1.639 117.362 115.700 0.039 0.000 2.541 131 S HA 0.439 4.911 4.470 0.003 0.000 0.271 131 S C -1.234 173.394 174.600 0.046 0.000 1.133 131 S CA -0.723 57.530 58.200 0.087 0.000 0.876 131 S CB 1.958 65.240 63.200 0.136 0.000 1.105 131 S HN 0.587 nan 8.310 nan 0.000 0.470 132 N N 1.863 120.590 118.700 0.045 0.000 2.524 132 N HA 0.317 5.059 4.740 0.003 0.000 0.261 132 N C 0.083 175.605 175.510 0.021 0.000 0.998 132 N CA -0.620 52.442 53.050 0.019 0.000 0.915 132 N CB 1.292 39.782 38.487 0.005 0.000 1.187 132 N HN 0.407 nan 8.380 nan 0.000 0.507 133 V N 1.017 120.938 119.914 0.012 0.000 3.444 133 V HA 0.576 4.697 4.120 0.003 0.000 0.308 133 V C 1.048 177.144 176.094 0.004 0.000 1.371 133 V CA -0.188 62.118 62.300 0.009 0.000 1.141 133 V CB -0.657 31.169 31.823 0.005 0.000 1.037 133 V HN 0.545 nan 8.190 nan 0.000 0.433 134 A N 2.745 125.565 122.820 -0.000 0.000 2.260 134 A HA 0.510 4.831 4.320 0.003 0.000 0.278 134 A C 1.016 178.599 177.584 -0.001 0.000 1.269 134 A CA 0.209 52.244 52.037 -0.003 0.000 0.824 134 A CB 0.005 18.999 19.000 -0.010 0.000 1.238 134 A HN 0.636 nan 8.150 nan 0.000 0.507 135 N N -1.512 117.186 118.700 -0.003 0.000 2.275 135 N HA 0.354 5.096 4.740 0.003 0.000 0.236 135 N C -1.056 174.453 175.510 -0.002 0.000 1.154 135 N CA -0.065 52.986 53.050 0.001 0.000 0.866 135 N CB -0.189 38.299 38.487 0.002 0.000 1.093 135 N HN 0.270 nan 8.380 nan 0.000 0.515 136 L N -1.144 120.070 121.223 -0.015 0.000 2.376 136 L HA 0.653 4.995 4.340 0.003 0.000 0.258 136 L C -2.570 174.258 176.870 -0.069 0.000 1.013 136 L CA -2.070 52.753 54.840 -0.030 0.000 0.822 136 L CB 1.361 43.400 42.059 -0.034 0.000 1.388 136 L HN -0.228 nan 8.230 nan 0.000 0.413 137 P HA 0.227 nan 4.420 nan 0.000 0.267 137 P C -0.960 176.206 177.300 -0.222 0.000 1.200 137 P CA 0.329 63.250 63.100 -0.297 0.000 0.772 137 P CB 0.377 31.790 31.700 -0.477 0.000 0.855 138 I N 1.177 121.607 120.570 -0.233 0.000 2.436 138 I HA 0.232 4.404 4.170 0.003 0.000 0.289 138 I C 0.354 176.324 176.117 -0.246 0.000 1.010 138 I CA -0.699 60.494 61.300 -0.178 0.000 1.098 138 I CB 1.882 39.818 38.000 -0.107 0.000 1.266 138 I HN 0.238 nan 8.210 nan 0.000 0.434 139 T N 5.282 119.666 114.554 -0.284 0.000 2.727 139 T HA 0.506 4.857 4.350 0.003 0.000 0.295 139 T C -0.286 174.077 174.700 -0.562 0.000 0.915 139 T CA -0.578 61.236 62.100 -0.477 0.000 1.066 139 T CB 0.145 68.655 68.868 -0.597 0.000 0.891 139 T HN 0.309 nan 8.240 nan 0.000 0.516 140 L N 3.994 124.958 121.223 -0.432 0.000 2.276 140 L HA 0.444 4.785 4.340 0.003 0.000 0.286 140 L C -0.474 176.223 176.870 -0.288 0.000 1.061 140 L CA -0.987 53.701 54.840 -0.253 0.000 0.807 140 L CB 0.709 42.759 42.059 -0.014 0.000 1.177 140 L HN 0.717 nan 8.230 nan 0.000 0.429 141 W N 4.691 126.050 121.300 0.098 0.000 2.316 141 W HA 0.377 5.037 4.660 0.000 0.000 0.308 141 W C -1.992 174.595 176.519 0.113 0.000 1.106 141 W CA -2.137 55.265 57.345 0.094 0.000 1.262 141 W CB 0.557 30.052 29.460 0.059 0.000 1.233 141 W HN 0.249 nan 8.180 nan 0.000 0.447 142 P HA 0.011 nan 4.420 nan 0.000 0.263 142 P C 0.971 178.382 177.300 0.186 0.000 1.175 142 P CA 1.650 64.891 63.100 0.236 0.000 0.761 142 P CB 0.642 32.469 31.700 0.211 0.000 0.794 143 G N 1.904 110.777 108.800 0.120 0.000 2.234 143 G HA2 -0.255 3.707 3.960 0.003 0.000 0.235 143 G HA3 -0.255 3.707 3.960 0.003 0.000 0.235 143 G C 0.231 175.186 174.900 0.092 0.000 0.997 143 G CA 0.237 45.388 45.100 0.086 0.000 0.623 143 G HN 0.694 nan 8.290 nan 0.000 0.514 144 M N 0.876 120.559 119.600 0.139 0.000 2.245 144 M HA 0.584 5.065 4.480 0.003 0.000 0.330 144 M C 0.300 176.660 176.300 0.100 0.000 1.098 144 M CA -0.030 55.351 55.300 0.136 0.000 1.172 144 M CB 0.353 33.076 32.600 0.206 0.000 1.467 144 M HN 0.053 nan 8.290 nan 0.000 0.454 145 K N 2.176 122.626 120.400 0.083 0.000 2.447 145 K HA 0.094 4.416 4.320 0.003 0.000 0.281 145 K C 0.059 176.708 176.600 0.081 0.000 1.031 145 K CA -0.048 56.283 56.287 0.073 0.000 1.019 145 K CB 0.685 33.221 32.500 0.059 0.000 0.918 145 K HN 0.662 nan 8.250 nan 0.000 0.476 146 I N 1.123 121.741 120.570 0.080 0.000 4.323 146 I HA 0.186 4.357 4.170 0.003 0.000 0.328 146 I C 0.482 176.647 176.117 0.081 0.000 1.310 146 I CA 0.382 61.730 61.300 0.080 0.000 1.186 146 I CB 1.049 39.097 38.000 0.079 0.000 1.130 146 I HN 0.811 nan 8.210 nan 0.000 0.411 147 G N 0.297 109.143 108.800 0.077 0.000 2.348 147 G HA2 0.423 4.385 3.960 0.003 0.000 0.296 147 G HA3 0.423 4.385 3.960 0.003 0.000 0.296 147 G C -1.862 173.071 174.900 0.055 0.000 1.258 147 G CA -0.348 44.798 45.100 0.077 0.000 0.868 147 G HN 0.220 nan 8.290 nan 0.000 0.488 148 Q N -1.208 118.611 119.800 0.031 0.000 2.416 148 Q HA 0.766 5.107 4.340 0.003 0.000 0.281 148 Q C -2.032 173.935 176.000 -0.056 0.000 1.067 148 Q CA -1.019 54.789 55.803 0.009 0.000 0.809 148 Q CB 2.777 31.526 28.738 0.019 0.000 1.418 148 Q HN 0.866 nan 8.270 nan 0.000 0.411 149 L N 1.462 122.647 121.223 -0.064 0.000 2.333 149 L HA 0.599 4.941 4.340 0.003 0.000 0.280 149 L C -1.457 175.347 176.870 -0.109 0.000 1.004 149 L CA -0.255 54.493 54.840 -0.155 0.000 0.820 149 L CB 1.684 43.592 42.059 -0.252 0.000 1.247 149 L HN 0.959 nan 8.230 nan 0.000 0.416 150 C N 5.316 124.533 119.300 -0.139 0.000 2.366 150 C HA 0.713 5.175 4.460 0.003 0.000 0.345 150 C C 0.002 174.911 174.990 -0.136 0.000 1.209 150 C CA -0.951 58.004 59.018 -0.104 0.000 2.050 150 C CB 1.179 28.868 27.740 -0.085 0.000 2.359 150 C HN 0.684 nan 8.230 nan 0.000 0.527 151 M N 2.952 122.496 119.600 -0.093 0.000 2.205 151 M HA 0.493 4.974 4.480 0.003 0.000 0.344 151 M C -0.835 175.417 176.300 -0.080 0.000 1.085 151 M CA -0.819 54.422 55.300 -0.098 0.000 1.001 151 M CB 0.869 33.433 32.600 -0.059 0.000 1.626 151 M HN 0.424 nan 8.290 nan 0.000 0.442 152 L N 3.680 124.845 121.223 -0.098 0.000 2.296 152 L HA 0.482 4.823 4.340 0.003 0.000 0.286 152 L C 0.613 177.461 176.870 -0.037 0.000 1.023 152 L CA -0.156 54.649 54.840 -0.058 0.000 0.812 152 L CB 1.064 43.091 42.059 -0.053 0.000 1.223 152 L HN 0.520 nan 8.230 nan 0.000 0.421 153 R N 3.242 123.731 120.500 -0.019 0.000 2.491 153 R HA 0.393 4.735 4.340 0.003 0.000 0.283 153 R C -0.668 175.634 176.300 0.002 0.000 1.072 153 R CA -0.426 55.669 56.100 -0.009 0.000 1.048 153 R CB 0.552 30.849 30.300 -0.006 0.000 0.983 153 R HN 0.512 nan 8.270 nan 0.000 0.450 154 L N 1.849 123.075 121.223 0.006 0.000 2.421 154 L HA 0.132 4.474 4.340 0.003 0.000 0.263 154 L C 2.046 178.921 176.870 0.008 0.000 1.122 154 L CA -0.263 54.586 54.840 0.015 0.000 0.804 154 L CB 1.164 43.234 42.059 0.018 0.000 1.150 154 L HN 0.794 nan 8.230 nan 0.000 0.457 155 T N -2.443 112.116 114.554 0.009 0.000 2.897 155 T HA -0.072 4.280 4.350 0.003 0.000 0.271 155 T C 0.677 175.377 174.700 -0.000 0.000 1.084 155 T CA 0.869 62.971 62.100 0.004 0.000 1.123 155 T CB -0.189 68.681 68.868 0.002 0.000 0.865 155 T HN 0.732 nan 8.240 nan 0.000 0.496 156 S N -0.546 115.154 115.700 -0.001 0.000 2.597 156 S HA 0.535 5.006 4.470 0.003 0.000 0.274 156 S C -3.528 171.069 174.600 -0.005 0.000 1.132 156 S CA -1.619 56.579 58.200 -0.004 0.000 0.835 156 S CB 0.830 64.025 63.200 -0.008 0.000 1.092 156 S HN 0.033 nan 8.310 nan 0.000 0.457 157 P HA 0.299 nan 4.420 nan 0.000 0.266 157 P C -0.413 176.879 177.300 -0.013 0.000 1.195 157 P CA 0.001 63.098 63.100 -0.005 0.000 0.768 157 P CB 0.353 32.051 31.700 -0.004 0.000 0.838 158 S N 1.949 117.644 115.700 -0.009 0.000 2.549 158 S HA 0.018 4.490 4.470 0.003 0.000 0.279 158 S C 1.320 175.894 174.600 -0.042 0.000 1.321 158 S CA -0.434 57.750 58.200 -0.026 0.000 1.054 158 S CB 0.267 63.467 63.200 -0.000 0.000 0.899 158 S HN 0.408 nan 8.310 nan 0.000 0.497 159 E N 2.928 123.061 120.200 -0.112 0.000 1.998 159 E HA -0.067 4.285 4.350 0.003 0.000 0.195 159 E C 0.370 176.955 176.600 -0.025 0.000 0.994 159 E CA 1.220 57.541 56.400 -0.131 0.000 0.835 159 E CB -0.441 29.054 29.700 -0.342 0.000 0.786 159 E HN 0.754 nan 8.360 nan 0.000 0.467 160 H N 0.000 119.079 119.070 0.015 0.000 2.539 160 H HA 0.000 4.558 4.556 0.003 0.000 0.296 160 H CA 0.000 56.057 56.048 0.015 0.000 1.023 160 H CB 0.000 29.771 29.762 0.014 0.000 1.292 160 H HN 0.000 nan 8.280 nan 0.000 0.496