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 2a3q_1_A DATA FIRST_RESID 22 DATA SEQUENCE PFRFSPEPTL EDIRRLHAEF AAERDWEQFH QPRNLLLALV GEVGELAELF DATA SEQUENCE QWKSDTEPGP QAWPPKERAA LQEELSDVLI YLVALAARCH VDLPQAVISK DATA SEQUENCE XDTNRQRYPV HLS 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 22 P HA 0.000 nan 4.420 nan 0.000 0.216 22 P C 0.000 177.329 177.300 0.049 0.000 1.155 22 P CA 0.000 63.120 63.100 0.033 0.000 0.800 22 P CB 0.000 31.697 31.700 -0.006 0.000 0.726 23 F N 3.897 123.819 119.950 -0.045 0.000 2.538 23 F HA 0.371 4.898 4.527 -0.000 0.000 0.371 23 F C 0.978 176.737 175.800 -0.069 0.000 1.087 23 F CA 0.263 58.242 58.000 -0.036 0.000 1.250 23 F CB 0.840 39.823 39.000 -0.027 0.000 1.110 23 F HN 0.335 nan 8.300 nan 0.000 0.570 24 R N 5.025 125.028 120.500 -0.829 0.000 2.807 24 R HA 0.544 4.884 4.340 -0.000 0.000 0.276 24 R C -1.720 174.188 176.300 -0.653 0.000 0.979 24 R CA -0.879 54.853 56.100 -0.613 0.000 0.928 24 R CB 1.015 31.133 30.300 -0.303 0.000 1.191 24 R HN 0.367 nan 8.270 nan 0.000 0.471 25 F N 0.752 120.475 119.950 -0.379 0.000 2.410 25 F HA 0.265 4.792 4.527 -0.000 0.000 0.334 25 F C 0.885 176.574 175.800 -0.185 0.000 1.134 25 F CA -0.875 56.985 58.000 -0.233 0.000 1.227 25 F CB 1.152 40.102 39.000 -0.084 0.000 1.194 25 F HN 0.540 nan 8.300 nan 0.000 0.571 26 S N 3.612 119.352 115.700 0.067 0.000 2.566 26 S HA 0.058 4.528 4.470 -0.000 0.000 0.280 26 S C -1.196 173.424 174.600 0.033 0.000 1.343 26 S CA -0.737 57.471 58.200 0.013 0.000 1.036 26 S CB 0.394 63.586 63.200 -0.014 0.000 0.866 26 S HN 0.425 nan 8.310 nan 0.000 0.526 27 P HA -0.042 nan 4.420 nan 0.000 0.223 27 P C 0.114 177.418 177.300 0.005 0.000 1.151 27 P CA 0.981 64.086 63.100 0.008 0.000 0.787 27 P CB 0.042 31.739 31.700 -0.005 0.000 0.788 28 E N -0.650 119.547 120.200 -0.005 0.000 2.412 28 E HA 0.429 4.779 4.350 -0.000 0.000 0.279 28 E C -2.946 173.636 176.600 -0.030 0.000 0.984 28 E CA -2.176 54.215 56.400 -0.015 0.000 0.788 28 E CB 0.940 30.632 29.700 -0.013 0.000 1.277 28 E HN -0.174 nan 8.360 nan 0.000 0.455 29 P HA 0.101 nan 4.420 nan 0.000 0.271 29 P C -0.208 177.073 177.300 -0.031 0.000 1.218 29 P CA -0.153 62.927 63.100 -0.034 0.000 0.780 29 P CB 0.774 32.447 31.700 -0.044 0.000 0.901 30 T N 2.067 116.610 114.554 -0.018 0.000 2.856 30 T HA 0.060 4.410 4.350 -0.000 0.000 0.306 30 T C 1.867 176.557 174.700 -0.018 0.000 1.062 30 T CA -0.314 61.780 62.100 -0.010 0.000 1.083 30 T CB 0.203 69.068 68.868 -0.004 0.000 0.984 30 T HN 0.283 nan 8.240 nan 0.000 0.542 31 L N 1.055 122.271 121.223 -0.013 0.000 2.051 31 L HA -0.185 4.155 4.340 -0.000 0.000 0.214 31 L C 2.752 179.615 176.870 -0.012 0.000 1.076 31 L CA 1.563 56.393 54.840 -0.016 0.000 0.758 31 L CB -0.451 41.604 42.059 -0.006 0.000 0.890 31 L HN 0.652 nan 8.230 nan 0.000 0.433 32 E N 0.369 120.566 120.200 -0.004 0.000 2.110 32 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 32 E C 1.696 178.297 176.600 0.002 0.000 0.988 32 E CA 1.488 57.889 56.400 0.001 0.000 0.804 32 E CB -0.093 29.608 29.700 0.003 0.000 0.745 32 E HN 0.364 nan 8.360 nan 0.000 0.458 33 D N -0.211 120.186 120.400 -0.005 0.000 2.117 33 D HA -0.091 4.549 4.640 -0.000 0.000 0.198 33 D C 2.052 178.347 176.300 -0.009 0.000 0.982 33 D CA 1.051 55.048 54.000 -0.006 0.000 0.828 33 D CB -0.176 40.616 40.800 -0.013 0.000 0.967 33 D HN 0.310 nan 8.370 nan 0.000 0.464 34 I N 0.648 121.205 120.570 -0.022 0.000 2.142 34 I HA -0.248 3.922 4.170 -0.000 0.000 0.240 34 I C 2.649 178.763 176.117 -0.004 0.000 1.078 34 I CA 0.896 62.175 61.300 -0.034 0.000 1.343 34 I CB -0.285 37.677 38.000 -0.063 0.000 1.046 34 I HN -0.064 nan 8.210 nan 0.000 0.405 35 R N 1.361 121.862 120.500 0.000 0.000 2.112 35 R HA -0.290 4.050 4.340 -0.000 0.000 0.242 35 R C 2.511 178.853 176.300 0.070 0.000 1.137 35 R CA 2.440 58.560 56.100 0.032 0.000 0.944 35 R CB -0.382 29.934 30.300 0.026 0.000 0.857 35 R HN 0.274 nan 8.270 nan 0.000 0.435 36 R N 0.359 120.887 120.500 0.047 0.000 2.081 36 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 36 R C 2.450 178.780 176.300 0.051 0.000 1.131 36 R CA 1.560 57.691 56.100 0.050 0.000 0.960 36 R CB -0.316 30.003 30.300 0.032 0.000 0.856 36 R HN 0.313 nan 8.270 nan 0.000 0.436 37 L N -0.612 120.632 121.223 0.035 0.000 2.056 37 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 37 L C 2.556 179.446 176.870 0.034 0.000 1.078 37 L CA 1.767 56.620 54.840 0.022 0.000 0.749 37 L CB -0.503 41.550 42.059 -0.010 0.000 0.901 37 L HN 0.399 nan 8.230 nan 0.000 0.433 38 H N -0.298 118.744 119.070 -0.048 0.000 2.357 38 H HA -0.112 4.444 4.556 -0.000 0.000 0.301 38 H C 2.147 177.493 175.328 0.031 0.000 1.082 38 H CA 1.454 57.469 56.048 -0.055 0.000 1.342 38 H CB 0.123 29.806 29.762 -0.131 0.000 1.389 38 H HN 0.286 nan 8.280 nan 0.000 0.511 39 A N 0.962 123.850 122.820 0.113 0.000 1.940 39 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 39 A C 2.257 179.861 177.584 0.034 0.000 1.176 39 A CA 1.843 53.940 52.037 0.101 0.000 0.631 39 A CB -0.350 18.737 19.000 0.146 0.000 0.814 39 A HN 0.532 nan 8.150 nan 0.000 0.446 40 E N -1.032 119.185 120.200 0.029 0.000 2.047 40 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 40 E C 1.789 178.368 176.600 -0.035 0.000 0.987 40 E CA 1.166 57.577 56.400 0.019 0.000 0.799 40 E CB -0.511 29.206 29.700 0.028 0.000 0.752 40 E HN 0.713 nan 8.360 nan 0.000 0.449 41 F N 1.748 121.541 119.950 -0.263 0.000 2.069 41 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 41 F C 2.290 177.792 175.800 -0.496 0.000 1.113 41 F CA 1.872 59.641 58.000 -0.386 0.000 1.214 41 F CB -0.329 38.375 39.000 -0.493 0.000 0.978 41 F HN -0.015 nan 8.300 nan 0.000 0.474 42 A N 0.484 123.008 122.820 -0.493 0.000 1.902 42 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 42 A C 2.375 179.867 177.584 -0.153 0.000 1.181 42 A CA 1.780 53.525 52.037 -0.487 0.000 0.623 42 A CB -1.622 17.120 19.000 -0.430 0.000 0.818 42 A HN 0.557 nan 8.150 nan 0.000 0.443 43 A N 0.665 123.480 122.820 -0.009 0.000 2.019 43 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 43 A C 1.773 179.410 177.584 0.087 0.000 1.164 43 A CA 1.527 53.669 52.037 0.176 0.000 0.644 43 A CB -0.567 18.555 19.000 0.203 0.000 0.805 43 A HN 0.783 nan 8.150 nan 0.000 0.449 44 E N -0.940 119.213 120.200 -0.078 0.000 2.489 44 E HA 0.143 4.493 4.350 -0.000 0.000 0.193 44 E C 0.816 177.342 176.600 -0.124 0.000 1.057 44 E CA -0.148 56.194 56.400 -0.097 0.000 0.866 44 E CB 0.109 29.730 29.700 -0.132 0.000 0.916 44 E HN 0.501 nan 8.360 nan 0.000 0.500 45 R N 0.660 121.077 120.500 -0.138 0.000 3.055 45 R HA 0.192 4.532 4.340 -0.000 0.000 0.231 45 R C -0.405 175.991 176.300 0.159 0.000 1.443 45 R CA -0.826 55.240 56.100 -0.056 0.000 1.063 45 R CB 0.581 30.732 30.300 -0.247 0.000 1.514 45 R HN 0.008 nan 8.270 nan 0.000 0.510 46 D N 0.799 121.338 120.400 0.230 0.000 2.450 46 D HA -0.136 4.504 4.640 -0.000 0.000 0.247 46 D C 0.471 176.958 176.300 0.313 0.000 1.162 46 D CA 0.202 54.338 54.000 0.226 0.000 0.879 46 D CB 0.570 41.451 40.800 0.136 0.000 1.163 46 D HN 0.456 nan 8.370 nan 0.000 0.472 47 W N 4.575 125.979 121.300 0.174 0.000 2.329 47 W HA -0.222 4.438 4.660 -0.000 0.000 0.324 47 W C 1.327 178.100 176.519 0.424 0.000 1.222 47 W CA 1.744 59.243 57.345 0.257 0.000 1.270 47 W CB 0.163 29.682 29.460 0.099 0.000 1.167 47 W HN 0.650 nan 8.180 nan 0.000 0.467 48 E N 0.147 120.501 120.200 0.257 0.000 2.501 48 E HA -0.060 4.290 4.350 -0.000 0.000 0.200 48 E C 1.850 178.440 176.600 -0.018 0.000 1.016 48 E CA 0.102 56.564 56.400 0.104 0.000 0.921 48 E CB -0.391 29.470 29.700 0.269 0.000 1.034 48 E HN 0.403 nan 8.360 nan 0.000 0.468 49 Q N 0.585 120.337 119.800 -0.080 0.000 2.096 49 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 49 Q C 0.662 176.311 176.000 -0.586 0.000 0.982 49 Q CA 1.755 57.353 55.803 -0.342 0.000 0.850 49 Q CB -0.074 28.414 28.738 -0.417 0.000 0.901 49 Q HN 0.447 nan 8.270 nan 0.000 0.422 50 F N -1.719 118.158 119.950 -0.121 0.000 2.721 50 F HA 0.200 4.727 4.527 -0.000 0.000 0.301 50 F C 0.961 176.434 175.800 -0.545 0.000 1.096 50 F CA 0.120 57.971 58.000 -0.249 0.000 1.308 50 F CB 0.476 39.342 39.000 -0.223 0.000 1.086 50 F HN 0.158 nan 8.300 nan 0.000 0.587 51 H N -2.000 116.953 119.070 -0.195 0.000 2.740 51 H HA 0.189 4.745 4.556 -0.000 0.000 0.265 51 H C 0.641 175.921 175.328 -0.081 0.000 0.978 51 H CA 0.020 55.935 56.048 -0.222 0.000 1.198 51 H CB 0.255 29.677 29.762 -0.565 0.000 1.467 51 H HN -0.099 nan 8.280 nan 0.000 0.511 52 Q N 1.618 121.420 119.800 0.004 0.000 2.286 52 Q HA 0.037 4.377 4.340 -0.000 0.000 0.267 52 Q C -1.712 174.276 176.000 -0.019 0.000 1.028 52 Q CA -1.421 54.386 55.803 0.007 0.000 0.901 52 Q CB 1.357 30.088 28.738 -0.012 0.000 1.183 52 Q HN 0.275 nan 8.270 nan 0.000 0.392 53 P HA -0.111 nan 4.420 nan 0.000 0.215 53 P C 0.813 178.094 177.300 -0.032 0.000 1.153 53 P CA 1.342 64.434 63.100 -0.013 0.000 0.853 53 P CB 0.289 31.987 31.700 -0.004 0.000 0.788 54 R N -1.225 119.255 120.500 -0.034 0.000 2.148 54 R HA -0.020 4.320 4.340 -0.000 0.000 0.223 54 R C 1.879 178.135 176.300 -0.074 0.000 1.088 54 R CA 0.838 56.910 56.100 -0.046 0.000 0.985 54 R CB -0.635 29.643 30.300 -0.036 0.000 0.880 54 R HN 0.192 nan 8.270 nan 0.000 0.451 55 N N 0.969 119.616 118.700 -0.088 0.000 2.069 55 N HA -0.137 4.603 4.740 -0.000 0.000 0.191 55 N C 1.729 177.136 175.510 -0.172 0.000 1.031 55 N CA 1.207 54.175 53.050 -0.137 0.000 0.852 55 N CB -0.224 38.164 38.487 -0.165 0.000 1.018 55 N HN 0.152 nan 8.380 nan 0.000 0.423 56 L N -0.156 120.993 121.223 -0.125 0.000 2.056 56 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 56 L C 2.157 178.946 176.870 -0.135 0.000 1.078 56 L CA 0.519 55.291 54.840 -0.113 0.000 0.749 56 L CB -0.441 41.608 42.059 -0.016 0.000 0.901 56 L HN 0.167 nan 8.230 nan 0.000 0.433 57 L N -0.020 121.149 121.223 -0.090 0.000 2.042 57 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 57 L C 2.285 179.091 176.870 -0.106 0.000 1.076 57 L CA 1.800 56.595 54.840 -0.075 0.000 0.749 57 L CB -0.451 41.578 42.059 -0.050 0.000 0.893 57 L HN 0.114 nan 8.230 nan 0.000 0.432 58 L N -0.967 120.180 121.223 -0.127 0.000 2.141 58 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 58 L C 2.596 179.349 176.870 -0.194 0.000 1.094 58 L CA 0.943 55.705 54.840 -0.130 0.000 0.763 58 L CB -0.750 41.240 42.059 -0.115 0.000 0.908 58 L HN 0.376 nan 8.230 nan 0.000 0.437 59 A N 0.004 122.625 122.820 -0.332 0.000 1.898 59 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 59 A C 2.169 179.476 177.584 -0.462 0.000 1.181 59 A CA 1.431 53.120 52.037 -0.580 0.000 0.620 59 A CB -0.613 17.664 19.000 -1.205 0.000 0.819 59 A HN 0.304 nan 8.150 nan 0.000 0.442 60 L N 0.302 121.347 121.223 -0.296 0.000 1.989 60 L HA -0.153 4.187 4.340 -0.000 0.000 0.211 60 L C 2.382 179.237 176.870 -0.026 0.000 1.071 60 L CA 2.282 57.097 54.840 -0.041 0.000 0.749 60 L CB -0.832 41.227 42.059 -0.000 0.000 0.890 60 L HN 0.164 nan 8.230 nan 0.000 0.431 61 V N 0.407 120.287 119.914 -0.055 0.000 2.324 61 V HA -0.301 3.819 4.120 -0.000 0.000 0.250 61 V C 2.617 178.693 176.094 -0.030 0.000 1.060 61 V CA 2.000 64.277 62.300 -0.038 0.000 1.042 61 V CB -1.821 29.975 31.823 -0.046 0.000 0.650 61 V HN 0.675 nan 8.190 nan 0.000 0.450 62 G N -0.993 107.777 108.800 -0.052 0.000 2.408 62 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 62 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 62 G C 1.511 176.416 174.900 0.009 0.000 1.150 62 G CA 0.870 45.952 45.100 -0.030 0.000 0.776 62 G HN 0.515 nan 8.290 nan 0.000 0.542 63 E N 0.017 120.234 120.200 0.029 0.000 2.107 63 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 63 E C 2.650 179.290 176.600 0.068 0.000 0.982 63 E CA 0.390 56.841 56.400 0.085 0.000 0.809 63 E CB -0.210 29.599 29.700 0.181 0.000 0.756 63 E HN 0.182 nan 8.360 nan 0.000 0.459 64 V N -0.144 119.798 119.914 0.046 0.000 2.515 64 V HA -0.145 3.975 4.120 -0.000 0.000 0.250 64 V C 2.150 178.262 176.094 0.030 0.000 1.058 64 V CA 1.770 64.092 62.300 0.036 0.000 1.064 64 V CB -0.731 31.102 31.823 0.016 0.000 0.675 64 V HN 0.449 nan 8.190 nan 0.000 0.461 65 G N -0.534 108.277 108.800 0.018 0.000 2.408 65 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 65 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 65 G C 1.430 176.343 174.900 0.022 0.000 1.150 65 G CA 0.478 45.584 45.100 0.010 0.000 0.776 65 G HN 0.511 nan 8.290 nan 0.000 0.542 66 E N 0.054 120.276 120.200 0.037 0.000 2.085 66 E HA -0.129 4.220 4.350 -0.000 0.000 0.194 66 E C 2.488 179.133 176.600 0.075 0.000 0.994 66 E CA 0.668 57.096 56.400 0.047 0.000 0.801 66 E CB -0.279 29.456 29.700 0.059 0.000 0.743 66 E HN 0.291 nan 8.360 nan 0.000 0.453 67 L N 1.064 122.353 121.223 0.110 0.000 2.017 67 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 67 L C 2.408 179.436 176.870 0.263 0.000 1.073 67 L CA 1.879 56.842 54.840 0.205 0.000 0.745 67 L CB -1.177 40.987 42.059 0.175 0.000 0.894 67 L HN 0.037 nan 8.230 nan 0.000 0.432 68 A N -0.955 121.944 122.820 0.132 0.000 1.948 68 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 68 A C 2.122 179.728 177.584 0.037 0.000 1.177 68 A CA 1.893 53.980 52.037 0.084 0.000 0.636 68 A CB -0.546 18.452 19.000 -0.002 0.000 0.815 68 A HN 0.606 nan 8.150 nan 0.000 0.449 69 E N -0.217 119.979 120.200 -0.006 0.000 2.204 69 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 69 E C 1.862 178.393 176.600 -0.114 0.000 0.989 69 E CA 0.829 57.171 56.400 -0.097 0.000 0.824 69 E CB -0.269 29.398 29.700 -0.056 0.000 0.756 69 E HN 0.666 nan 8.360 nan 0.000 0.477 70 L N -0.380 120.823 121.223 -0.033 0.000 2.093 70 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 70 L C 1.896 178.597 176.870 -0.282 0.000 1.085 70 L CA 1.093 55.829 54.840 -0.173 0.000 0.755 70 L CB -0.223 41.787 42.059 -0.082 0.000 0.904 70 L HN 0.098 nan 8.230 nan 0.000 0.435 71 F N 0.028 119.976 119.950 -0.003 0.000 2.746 71 F HA -0.032 4.495 4.527 -0.000 0.000 0.297 71 F C 2.563 178.301 175.800 -0.104 0.000 1.113 71 F CA 0.062 58.090 58.000 0.046 0.000 1.367 71 F CB -0.172 38.891 39.000 0.105 0.000 1.111 71 F HN 0.142 nan 8.300 nan 0.000 0.590 72 Q N -0.143 119.560 119.800 -0.162 0.000 2.112 72 Q HA -0.247 4.093 4.340 -0.000 0.000 0.206 72 Q C 1.054 176.793 176.000 -0.434 0.000 0.987 72 Q CA 2.295 57.799 55.803 -0.499 0.000 0.858 72 Q CB -1.013 27.114 28.738 -1.019 0.000 0.905 72 Q HN 0.614 nan 8.270 nan 0.000 0.420 73 W N 0.985 122.295 121.300 0.018 0.000 3.239 73 W HA 0.318 4.978 4.660 -0.000 0.000 0.348 73 W C -0.065 176.455 176.519 0.001 0.000 1.183 73 W CA -1.150 56.192 57.345 -0.004 0.000 1.819 73 W CB 0.774 30.210 29.460 -0.041 0.000 1.091 73 W HN -0.212 nan 8.180 nan 0.000 0.629 74 K N 1.657 122.161 120.400 0.174 0.000 2.349 74 K HA 0.175 4.495 4.320 -0.000 0.000 0.289 74 K C 0.358 177.071 176.600 0.187 0.000 1.064 74 K CA 0.078 56.465 56.287 0.166 0.000 0.947 74 K CB 0.913 33.559 32.500 0.243 0.000 1.007 74 K HN -0.174 nan 8.250 nan 0.000 0.478 75 S N 2.217 118.009 115.700 0.154 0.000 2.561 75 S HA -0.062 4.407 4.470 -0.000 0.000 0.294 75 S C 0.832 175.522 174.600 0.150 0.000 1.294 75 S CA -0.155 58.125 58.200 0.132 0.000 1.055 75 S CB 0.288 63.549 63.200 0.102 0.000 0.819 75 S HN 0.410 nan 8.310 nan 0.000 0.503 76 D N 1.791 122.264 120.400 0.122 0.000 2.363 76 D HA 0.004 4.644 4.640 -0.000 0.000 0.226 76 D C 1.250 177.604 176.300 0.091 0.000 1.020 76 D CA 0.758 54.824 54.000 0.110 0.000 0.892 76 D CB 0.036 40.884 40.800 0.081 0.000 0.900 76 D HN 0.573 nan 8.370 nan 0.000 0.531 77 T N -0.634 113.973 114.554 0.089 0.000 2.990 77 T HA 0.024 4.374 4.350 -0.000 0.000 0.249 77 T C 0.976 175.722 174.700 0.076 0.000 1.039 77 T CA -0.284 61.858 62.100 0.070 0.000 1.036 77 T CB 0.783 69.686 68.868 0.058 0.000 0.994 77 T HN 0.324 nan 8.240 nan 0.000 0.489 78 E N 2.162 122.420 120.200 0.098 0.000 2.322 78 E HA 0.395 4.745 4.350 -0.000 0.000 0.257 78 E C -2.787 173.892 176.600 0.131 0.000 1.155 78 E CA -2.158 54.303 56.400 0.100 0.000 0.936 78 E CB -0.241 29.515 29.700 0.093 0.000 1.130 78 E HN -0.062 nan 8.360 nan 0.000 0.465 79 P HA 0.117 nan 4.420 nan 0.000 0.267 79 P C -0.144 177.292 177.300 0.226 0.000 1.205 79 P CA 0.077 63.266 63.100 0.149 0.000 0.765 79 P CB 0.781 32.567 31.700 0.142 0.000 0.828 80 G N 3.922 112.788 108.800 0.110 0.000 2.653 80 G HA2 0.168 4.128 3.960 -0.000 0.000 0.265 80 G HA3 0.168 4.128 3.960 -0.000 0.000 0.265 80 G C -1.593 173.099 174.900 -0.347 0.000 1.237 80 G CA -1.050 44.058 45.100 0.015 0.000 0.946 80 G HN 0.279 nan 8.290 nan 0.000 0.522 81 P HA -0.125 nan 4.420 nan 0.000 0.217 81 P C 1.698 178.488 177.300 -0.850 0.000 1.148 81 P CA 1.354 63.443 63.100 -1.686 0.000 0.828 81 P CB 0.098 31.076 31.700 -1.202 0.000 0.783 82 Q N -0.569 118.968 119.800 -0.439 0.000 2.170 82 Q HA -0.065 4.275 4.340 -0.000 0.000 0.203 82 Q C 1.869 177.792 176.000 -0.129 0.000 0.976 82 Q CA 1.542 57.195 55.803 -0.249 0.000 0.858 82 Q CB -0.645 27.981 28.738 -0.187 0.000 0.907 82 Q HN 0.211 nan 8.270 nan 0.000 0.433 83 A N -0.456 122.311 122.820 -0.088 0.000 2.308 83 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 83 A C -0.351 177.340 177.584 0.179 0.000 1.216 83 A CA -0.545 51.516 52.037 0.040 0.000 0.864 83 A CB 0.009 19.040 19.000 0.051 0.000 0.902 83 A HN 0.203 nan 8.150 nan 0.000 0.499 84 W N 0.898 122.174 121.300 -0.040 0.000 2.123 84 W HA 0.346 5.006 4.660 -0.000 0.000 0.351 84 W C -2.394 174.102 176.519 -0.039 0.000 1.292 84 W CA -2.078 55.237 57.345 -0.051 0.000 1.263 84 W CB -0.556 28.852 29.460 -0.086 0.000 1.165 84 W HN 0.052 nan 8.180 nan 0.000 0.590 85 P HA 0.017 nan 4.420 nan 0.000 0.267 85 P C -1.800 175.554 177.300 0.091 0.000 1.200 85 P CA -0.519 62.630 63.100 0.081 0.000 0.772 85 P CB 0.201 31.908 31.700 0.012 0.000 0.855 86 P HA -0.195 nan 4.420 nan 0.000 0.216 86 P C 1.252 178.582 177.300 0.050 0.000 1.150 86 P CA 1.850 64.983 63.100 0.055 0.000 0.843 86 P CB 0.006 31.727 31.700 0.036 0.000 0.787 87 K N -0.378 120.041 120.400 0.032 0.000 2.057 87 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 87 K C 2.074 178.691 176.600 0.029 0.000 1.049 87 K CA 1.371 57.670 56.287 0.020 0.000 0.931 87 K CB -0.234 32.266 32.500 -0.000 0.000 0.714 87 K HN 0.224 nan 8.250 nan 0.000 0.440 88 E N -0.121 120.099 120.200 0.032 0.000 2.107 88 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 88 E C 2.023 178.761 176.600 0.230 0.000 0.982 88 E CA 0.634 57.065 56.400 0.052 0.000 0.809 88 E CB 0.148 29.788 29.700 -0.099 0.000 0.756 88 E HN 0.203 nan 8.360 nan 0.000 0.459 89 R N 0.621 121.254 120.500 0.222 0.000 2.073 89 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 89 R C 2.422 178.777 176.300 0.092 0.000 1.134 89 R CA 1.100 57.296 56.100 0.160 0.000 0.952 89 R CB -0.420 29.937 30.300 0.095 0.000 0.850 89 R HN 0.095 nan 8.270 nan 0.000 0.433 90 A N 1.722 124.583 122.820 0.069 0.000 1.883 90 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 90 A C 2.465 180.077 177.584 0.046 0.000 1.186 90 A CA 1.935 53.999 52.037 0.045 0.000 0.624 90 A CB -0.712 18.308 19.000 0.034 0.000 0.822 90 A HN 0.405 nan 8.150 nan 0.000 0.444 91 A N -0.599 122.254 122.820 0.056 0.000 1.883 91 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 91 A C 2.163 179.793 177.584 0.077 0.000 1.186 91 A CA 1.835 53.905 52.037 0.055 0.000 0.624 91 A CB -0.689 18.336 19.000 0.041 0.000 0.822 91 A HN 0.774 nan 8.150 nan 0.000 0.444 92 L N 0.141 121.434 121.223 0.117 0.000 2.012 92 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 92 L C 2.562 179.473 176.870 0.068 0.000 1.073 92 L CA 2.480 57.395 54.840 0.125 0.000 0.748 92 L CB -0.814 41.322 42.059 0.129 0.000 0.891 92 L HN 0.541 nan 8.230 nan 0.000 0.431 93 Q N -0.519 119.304 119.800 0.039 0.000 2.061 93 Q HA -0.257 4.083 4.340 -0.000 0.000 0.204 93 Q C 2.063 178.066 176.000 0.004 0.000 0.984 93 Q CA 2.128 57.938 55.803 0.012 0.000 0.846 93 Q CB -0.383 28.359 28.738 0.007 0.000 0.902 93 Q HN 0.681 nan 8.270 nan 0.000 0.421 94 E N 0.629 120.838 120.200 0.014 0.000 2.031 94 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 94 E C 2.059 178.665 176.600 0.010 0.000 0.994 94 E CA 0.994 57.396 56.400 0.003 0.000 0.800 94 E CB 0.033 29.742 29.700 0.014 0.000 0.752 94 E HN 0.316 nan 8.360 nan 0.000 0.447 95 E N 1.033 121.258 120.200 0.041 0.000 2.085 95 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 95 E C 2.346 178.973 176.600 0.045 0.000 0.994 95 E CA 0.841 57.276 56.400 0.058 0.000 0.801 95 E CB -0.492 29.262 29.700 0.089 0.000 0.743 95 E HN 0.303 nan 8.360 nan 0.000 0.453 96 L N 1.096 122.343 121.223 0.040 0.000 2.012 96 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 96 L C 2.570 179.423 176.870 -0.028 0.000 1.073 96 L CA 1.395 56.246 54.840 0.018 0.000 0.748 96 L CB -0.523 41.544 42.059 0.014 0.000 0.891 96 L HN 0.020 nan 8.230 nan 0.000 0.431 97 S N -0.428 115.241 115.700 -0.053 0.000 2.359 97 S HA -0.228 4.242 4.470 -0.000 0.000 0.224 97 S C 1.634 176.157 174.600 -0.128 0.000 1.035 97 S CA 1.622 59.763 58.200 -0.098 0.000 1.018 97 S CB -0.349 62.792 63.200 -0.098 0.000 0.876 97 S HN 0.426 nan 8.310 nan 0.000 0.448 98 D N 0.847 121.186 120.400 -0.102 0.000 2.144 98 D HA -0.040 4.600 4.640 -0.000 0.000 0.200 98 D C 1.989 178.251 176.300 -0.063 0.000 0.978 98 D CA 0.539 54.453 54.000 -0.145 0.000 0.833 98 D CB -0.393 40.398 40.800 -0.014 0.000 0.961 98 D HN 0.166 nan 8.370 nan 0.000 0.470 99 V N 0.937 120.867 119.914 0.026 0.000 2.287 99 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 99 V C 2.482 178.579 176.094 0.004 0.000 1.053 99 V CA 1.334 63.672 62.300 0.064 0.000 1.027 99 V CB -0.472 31.378 31.823 0.046 0.000 0.646 99 V HN 0.193 nan 8.190 nan 0.000 0.447 100 L N -0.147 121.040 121.223 -0.059 0.000 2.056 100 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 100 L C 2.166 178.955 176.870 -0.134 0.000 1.078 100 L CA 1.735 56.526 54.840 -0.082 0.000 0.749 100 L CB -0.497 41.502 42.059 -0.100 0.000 0.901 100 L HN 0.222 nan 8.230 nan 0.000 0.433 101 I N -1.348 119.087 120.570 -0.226 0.000 2.163 101 I HA -0.354 3.816 4.170 -0.000 0.000 0.243 101 I C 2.234 178.118 176.117 -0.388 0.000 1.085 101 I CA 1.524 62.613 61.300 -0.351 0.000 1.347 101 I CB -0.562 37.143 38.000 -0.493 0.000 1.044 101 I HN 0.240 nan 8.210 nan 0.000 0.408 102 Y N 0.117 120.319 120.300 -0.165 0.000 2.242 102 Y HA -0.211 4.339 4.550 -0.000 0.000 0.291 102 Y C 2.263 178.083 175.900 -0.133 0.000 1.137 102 Y CA 0.984 58.995 58.100 -0.148 0.000 1.181 102 Y CB -0.739 37.682 38.460 -0.064 0.000 0.989 102 Y HN 0.119 nan 8.280 nan 0.000 0.527 103 L N -0.883 120.365 121.223 0.042 0.000 2.017 103 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 103 L C 2.244 179.095 176.870 -0.032 0.000 1.073 103 L CA 1.376 56.220 54.840 0.006 0.000 0.745 103 L CB -0.903 41.156 42.059 0.000 0.000 0.894 103 L HN 0.009 nan 8.230 nan 0.000 0.432 104 V N 0.053 119.921 119.914 -0.077 0.000 2.343 104 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 104 V C 2.777 178.805 176.094 -0.110 0.000 1.051 104 V CA 1.708 63.956 62.300 -0.088 0.000 1.036 104 V CB -1.072 30.685 31.823 -0.109 0.000 0.654 104 V HN 0.629 nan 8.190 nan 0.000 0.451 105 A N -0.564 122.122 122.820 -0.223 0.000 1.902 105 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 105 A C 2.130 179.668 177.584 -0.076 0.000 1.181 105 A CA 1.994 53.872 52.037 -0.264 0.000 0.623 105 A CB -0.549 18.100 19.000 -0.585 0.000 0.818 105 A HN 0.444 nan 8.150 nan 0.000 0.443 106 L N -0.181 121.020 121.223 -0.037 0.000 2.017 106 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 106 L C 2.716 179.592 176.870 0.010 0.000 1.073 106 L CA 2.213 57.051 54.840 -0.004 0.000 0.745 106 L CB -0.942 41.118 42.059 0.003 0.000 0.894 106 L HN 0.345 nan 8.230 nan 0.000 0.432 107 A N -0.514 122.311 122.820 0.008 0.000 1.908 107 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 107 A C 2.448 180.067 177.584 0.058 0.000 1.181 107 A CA 2.110 54.163 52.037 0.027 0.000 0.627 107 A CB -1.241 17.769 19.000 0.017 0.000 0.818 107 A HN 0.587 nan 8.150 nan 0.000 0.445 108 A N -0.281 122.572 122.820 0.055 0.000 1.858 108 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 108 A C 2.174 179.865 177.584 0.177 0.000 1.190 108 A CA 2.206 54.309 52.037 0.111 0.000 0.617 108 A CB -0.497 18.554 19.000 0.085 0.000 0.827 108 A HN 0.448 nan 8.150 nan 0.000 0.443 109 R N 0.048 120.611 120.500 0.106 0.000 2.139 109 R HA -0.132 4.208 4.340 -0.000 0.000 0.243 109 R C 1.555 177.864 176.300 0.015 0.000 1.145 109 R CA 2.182 58.332 56.100 0.084 0.000 0.976 109 R CB -1.506 28.822 30.300 0.046 0.000 0.866 109 R HN 0.522 nan 8.270 nan 0.000 0.449 110 C N -0.489 118.834 119.300 0.039 0.000 2.626 110 C HA 0.231 4.691 4.460 -0.000 0.000 0.266 110 C C 0.033 175.073 174.990 0.083 0.000 1.317 110 C CA 0.104 59.131 59.018 0.015 0.000 1.716 110 C CB -1.873 25.883 27.740 0.027 0.000 1.819 110 C HN 0.713 nan 8.230 nan 0.000 0.578 111 H N -1.302 117.792 119.070 0.041 0.000 2.756 111 H HA -0.141 4.415 4.556 -0.000 0.000 0.315 111 H C -0.297 175.048 175.328 0.028 0.000 1.210 111 H CA -0.126 55.945 56.048 0.038 0.000 1.150 111 H CB -1.305 28.482 29.762 0.042 0.000 1.463 111 H HN 0.299 nan 8.280 nan 0.000 0.427 112 V N 1.491 121.486 119.914 0.134 0.000 2.370 112 V HA 0.038 4.158 4.120 -0.000 0.000 0.279 112 V C 0.587 176.713 176.094 0.053 0.000 1.029 112 V CA -0.445 61.901 62.300 0.077 0.000 0.870 112 V CB 1.693 33.548 31.823 0.053 0.000 0.984 112 V HN 0.299 nan 8.190 nan 0.000 0.451 113 D N 4.326 124.748 120.400 0.037 0.000 2.455 113 D HA 0.052 4.692 4.640 -0.000 0.000 0.234 113 D C 0.844 177.156 176.300 0.019 0.000 1.224 113 D CA -0.242 53.770 54.000 0.021 0.000 0.999 113 D CB 0.833 41.639 40.800 0.011 0.000 1.072 113 D HN 0.368 nan 8.370 nan 0.000 0.514 114 L N 6.286 127.520 121.223 0.019 0.000 1.989 114 L HA -0.040 4.300 4.340 -0.000 0.000 0.211 114 L C -0.919 175.959 176.870 0.014 0.000 1.071 114 L CA 1.947 56.797 54.840 0.016 0.000 0.749 114 L CB -1.219 40.847 42.059 0.012 0.000 0.890 114 L HN 0.340 nan 8.230 nan 0.000 0.431 115 P HA -0.171 nan 4.420 nan 0.000 0.215 115 P C 1.493 178.800 177.300 0.011 0.000 1.153 115 P CA 1.252 64.359 63.100 0.012 0.000 0.853 115 P CB -0.080 31.626 31.700 0.010 0.000 0.788 116 Q N -0.835 118.970 119.800 0.010 0.000 2.119 116 Q HA -0.016 4.324 4.340 -0.000 0.000 0.201 116 Q C 2.203 178.209 176.000 0.010 0.000 0.972 116 Q CA 1.644 57.452 55.803 0.009 0.000 0.847 116 Q CB -1.135 27.608 28.738 0.008 0.000 0.903 116 Q HN 0.177 nan 8.270 nan 0.000 0.433 117 A N -0.018 122.810 122.820 0.013 0.000 1.969 117 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 117 A C 2.380 179.972 177.584 0.013 0.000 1.169 117 A CA 1.103 53.149 52.037 0.014 0.000 0.635 117 A CB -0.460 18.551 19.000 0.017 0.000 0.810 117 A HN 0.199 nan 8.150 nan 0.000 0.445 118 V N -0.136 119.786 119.914 0.013 0.000 2.407 118 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 118 V C 2.369 178.469 176.094 0.010 0.000 1.055 118 V CA 2.100 64.408 62.300 0.013 0.000 1.049 118 V CB -0.555 31.278 31.823 0.017 0.000 0.662 118 V HN 0.584 nan 8.190 nan 0.000 0.455 119 I N -0.314 120.260 120.570 0.008 0.000 2.252 119 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 119 I C 2.688 178.808 176.117 0.004 0.000 1.102 119 I CA 1.728 63.031 61.300 0.004 0.000 1.385 119 I CB -0.336 37.665 38.000 0.002 0.000 1.064 119 I HN 0.306 nan 8.210 nan 0.000 0.414 120 S N 0.313 116.017 115.700 0.006 0.000 2.382 120 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 120 S C 1.319 175.924 174.600 0.008 0.000 1.027 120 S CA 0.922 59.126 58.200 0.007 0.000 0.991 120 S CB -0.060 63.145 63.200 0.008 0.000 0.823 120 S HN 0.135 nan 8.310 nan 0.000 0.469 124 T N 1.538 116.098 114.554 0.010 0.000 2.720 124 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 124 T C 1.548 176.264 174.700 0.026 0.000 1.037 124 T CA 1.563 63.673 62.100 0.016 0.000 1.144 124 T CB -0.180 68.697 68.868 0.015 0.000 0.864 124 T HN 0.073 nan 8.240 nan 0.000 0.444 125 N N 0.788 119.506 118.700 0.029 0.000 2.084 125 N HA -0.028 4.712 4.740 -0.000 0.000 0.190 125 N C 1.940 177.484 175.510 0.056 0.000 1.030 125 N CA 0.949 54.030 53.050 0.051 0.000 0.849 125 N CB -0.355 38.157 38.487 0.042 0.000 1.012 125 N HN 0.329 nan 8.380 nan 0.000 0.423 126 R N 1.023 121.533 120.500 0.017 0.000 2.091 126 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 126 R C 2.180 178.489 176.300 0.016 0.000 1.136 126 R CA 1.672 57.770 56.100 -0.004 0.000 0.959 126 R CB -0.097 30.191 30.300 -0.019 0.000 0.856 126 R HN 0.399 nan 8.270 nan 0.000 0.437 127 Q N -0.064 119.748 119.800 0.020 0.000 2.123 127 Q HA -0.152 4.188 4.340 -0.000 0.000 0.199 127 Q C 1.821 177.843 176.000 0.036 0.000 0.966 127 Q CA 1.273 57.088 55.803 0.020 0.000 0.845 127 Q CB 0.108 28.853 28.738 0.011 0.000 0.907 127 Q HN 0.293 nan 8.270 nan 0.000 0.439 128 R N -0.956 119.576 120.500 0.053 0.000 2.148 128 R HA -0.074 4.266 4.340 -0.000 0.000 0.223 128 R C 0.202 176.564 176.300 0.103 0.000 1.088 128 R CA 0.775 56.910 56.100 0.057 0.000 0.985 128 R CB 0.131 30.459 30.300 0.048 0.000 0.880 128 R HN 0.182 nan 8.270 nan 0.000 0.451 129 Y N 1.868 122.153 120.300 -0.024 0.000 2.837 129 Y HA 0.375 4.925 4.550 -0.000 0.000 0.356 129 Y C -2.590 173.274 175.900 -0.059 0.000 1.035 129 Y CA -4.421 53.663 58.100 -0.028 0.000 1.165 129 Y CB 0.200 38.655 38.460 -0.009 0.000 1.147 129 Y HN -0.108 nan 8.280 nan 0.000 0.628 130 P HA 0.097 nan 4.420 nan 0.000 0.269 130 P C -0.356 176.884 177.300 -0.099 0.000 1.209 130 P CA -0.069 63.024 63.100 -0.012 0.000 0.776 130 P CB 0.857 32.520 31.700 -0.063 0.000 0.876 131 V N 0.766 120.604 119.914 -0.125 0.000 2.924 131 V HA 0.187 4.307 4.120 -0.000 0.000 0.305 131 V C 0.151 176.123 176.094 -0.203 0.000 1.073 131 V CA -0.190 62.031 62.300 -0.131 0.000 1.098 131 V CB 0.014 31.793 31.823 -0.073 0.000 1.000 131 V HN 0.441 nan 8.190 nan 0.000 0.484 132 H N 4.045 123.137 119.070 0.038 0.000 2.527 132 H HA 0.543 5.099 4.556 -0.000 0.000 0.321 132 H C -0.070 175.268 175.328 0.016 0.000 1.087 132 H CA -0.322 55.747 56.048 0.035 0.000 1.337 132 H CB 1.634 31.423 29.762 0.046 0.000 1.440 132 H HN 0.600 nan 8.280 nan 0.000 0.490 133 L N 0.895 122.180 121.223 0.104 0.000 2.635 133 L HA 0.248 4.588 4.340 -0.000 0.000 0.250 133 L C 1.032 177.942 176.870 0.068 0.000 1.117 133 L CA -0.851 54.026 54.840 0.062 0.000 0.834 133 L CB 0.420 42.498 42.059 0.031 0.000 1.544 133 L HN 0.529 nan 8.230 nan 0.000 0.511 134 S N 0.000 115.725 115.700 0.041 0.000 2.498 134 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 134 S CA 0.000 58.219 58.200 0.033 0.000 1.107 134 S CB 0.000 63.212 63.200 0.020 0.000 0.593 134 S HN 0.000 nan 8.310 nan 0.000 0.517