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 1iw7_1_O DATA FIRST_RESID 2 DATA SEQUENCE AEPGIDKLFG MVDSKYRLTV VVAKRAQQLL RHGFKNTVLE PEERPKMQTL DATA SEQUENCE EGLFDDPNAE TWAMKELLTG RLVFGENLVP EDRLQKEMER IYPGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.009 0.000 1.274 2 A CA 0.000 52.038 52.037 0.001 0.000 0.836 2 A CB 0.000 19.006 19.000 0.009 0.000 0.831 3 E N 0.708 120.898 120.200 -0.018 0.000 2.222 3 E HA 0.527 4.877 4.350 0.000 0.000 0.272 3 E C -2.511 174.065 176.600 -0.041 0.000 0.982 3 E CA -1.819 54.562 56.400 -0.032 0.000 0.842 3 E CB 0.812 30.484 29.700 -0.046 0.000 1.144 3 E HN 0.318 nan 8.360 nan 0.000 0.397 4 P HA -0.046 nan 4.420 nan 0.000 0.263 4 P C 0.172 177.438 177.300 -0.057 0.000 1.175 4 P CA 0.471 63.544 63.100 -0.044 0.000 0.761 4 P CB 0.203 31.876 31.700 -0.046 0.000 0.794 5 G N 3.315 112.090 108.800 -0.043 0.000 2.379 5 G HA2 -0.299 3.661 3.960 0.000 0.000 0.281 5 G HA3 -0.299 3.661 3.960 0.000 0.000 0.281 5 G C 0.934 175.789 174.900 -0.075 0.000 0.855 5 G CA 0.316 45.391 45.100 -0.042 0.000 1.105 5 G HN 0.596 nan 8.290 nan 0.000 0.482 6 I N -0.571 119.943 120.570 -0.092 0.000 2.394 6 I HA -0.057 4.113 4.170 0.000 0.000 0.251 6 I C 2.027 178.050 176.117 -0.158 0.000 1.136 6 I CA 1.786 62.961 61.300 -0.208 0.000 1.425 6 I CB -0.036 37.857 38.000 -0.178 0.000 1.079 6 I HN 0.313 nan 8.210 nan 0.000 0.425 7 D N 0.759 121.181 120.400 0.037 0.000 2.097 7 D HA -0.176 4.464 4.640 0.000 0.000 0.197 7 D C 2.116 178.480 176.300 0.107 0.000 0.984 7 D CA 1.316 55.415 54.000 0.164 0.000 0.826 7 D CB -0.090 40.780 40.800 0.116 0.000 0.973 7 D HN 0.418 nan 8.370 nan 0.000 0.460 8 K N 0.596 121.017 120.400 0.035 0.000 2.074 8 K HA -0.140 4.180 4.320 0.000 0.000 0.209 8 K C 2.391 178.997 176.600 0.011 0.000 1.048 8 K CA 0.835 57.136 56.287 0.022 0.000 0.926 8 K CB -0.220 32.279 32.500 -0.001 0.000 0.713 8 K HN 0.171 nan 8.250 nan 0.000 0.444 9 L N -0.012 121.177 121.223 -0.056 0.000 1.988 9 L HA -0.131 4.209 4.340 0.000 0.000 0.207 9 L C 2.434 179.278 176.870 -0.044 0.000 1.071 9 L CA 1.379 56.151 54.840 -0.113 0.000 0.744 9 L CB -0.601 41.307 42.059 -0.251 0.000 0.893 9 L HN 0.102 nan 8.230 nan 0.000 0.433 10 F N 0.449 120.377 119.950 -0.037 0.000 2.147 10 F HA -0.274 4.253 4.527 -0.000 0.000 0.301 10 F C 2.427 178.214 175.800 -0.021 0.000 1.084 10 F CA 0.973 58.950 58.000 -0.038 0.000 1.268 10 F CB -0.519 38.460 39.000 -0.036 0.000 1.009 10 F HN 0.161 nan 8.300 nan 0.000 0.486 11 G N -0.777 108.145 108.800 0.203 0.000 2.448 11 G HA2 -0.182 3.778 3.960 0.000 0.000 0.218 11 G HA3 -0.182 3.778 3.960 0.000 0.000 0.218 11 G C 1.472 176.443 174.900 0.118 0.000 1.135 11 G CA 0.295 45.471 45.100 0.126 0.000 0.784 11 G HN 0.268 nan 8.290 nan 0.000 0.543 12 M N 0.672 120.342 119.600 0.117 0.000 2.630 12 M HA 0.121 4.601 4.480 0.000 0.000 0.254 12 M C 0.540 177.012 176.300 0.287 0.000 1.092 12 M CA 0.309 55.712 55.300 0.172 0.000 1.087 12 M CB 0.063 32.745 32.600 0.136 0.000 1.453 12 M HN 0.142 nan 8.290 nan 0.000 0.509 13 V N -3.047 116.981 119.914 0.190 0.000 2.919 13 V HA 0.303 4.423 4.120 0.000 0.000 0.316 13 V C 0.661 176.857 176.094 0.170 0.000 1.077 13 V CA -0.875 61.564 62.300 0.232 0.000 0.977 13 V CB 1.492 33.367 31.823 0.086 0.000 1.039 13 V HN 0.298 nan 8.190 nan 0.000 0.441 14 D N 0.621 121.123 120.400 0.171 0.000 2.234 14 D HA -0.010 4.630 4.640 0.000 0.000 0.205 14 D C 0.765 177.095 176.300 0.051 0.000 0.962 14 D CA 0.938 54.995 54.000 0.095 0.000 0.855 14 D CB 0.871 41.722 40.800 0.086 0.000 0.951 14 D HN 0.564 nan 8.370 nan 0.000 0.500 15 S N -0.450 115.286 115.700 0.060 0.000 2.571 15 S HA 0.227 4.697 4.470 0.000 0.000 0.284 15 S C 0.475 175.073 174.600 -0.003 0.000 1.128 15 S CA -0.867 57.331 58.200 -0.004 0.000 0.970 15 S CB 2.243 65.455 63.200 0.020 0.000 1.039 15 S HN 0.134 nan 8.310 nan 0.000 0.485 16 K N 3.142 123.469 120.400 -0.122 0.000 2.001 16 K HA -0.219 4.101 4.320 0.000 0.000 0.223 16 K C 0.913 177.561 176.600 0.080 0.000 1.055 16 K CA 2.406 58.663 56.287 -0.051 0.000 0.965 16 K CB -0.649 31.606 32.500 -0.409 0.000 0.730 16 K HN 0.781 nan 8.250 nan 0.000 0.449 17 Y N 0.705 121.060 120.300 0.090 0.000 2.348 17 Y HA -0.201 4.349 4.550 -0.000 0.000 0.285 17 Y C 2.590 178.517 175.900 0.046 0.000 1.173 17 Y CA 1.587 59.725 58.100 0.064 0.000 1.263 17 Y CB -0.747 37.738 38.460 0.042 0.000 0.974 17 Y HN 0.293 nan 8.280 nan 0.000 0.547 18 R N 0.128 120.733 120.500 0.174 0.000 2.073 18 R HA -0.120 4.220 4.340 0.000 0.000 0.229 18 R C 2.189 178.496 176.300 0.012 0.000 1.120 18 R CA 0.939 57.101 56.100 0.104 0.000 0.967 18 R CB -0.502 29.864 30.300 0.110 0.000 0.862 18 R HN 0.369 nan 8.270 nan 0.000 0.436 19 L N 0.641 121.853 121.223 -0.018 0.000 2.079 19 L HA -0.169 4.171 4.340 0.000 0.000 0.210 19 L C 2.109 178.922 176.870 -0.095 0.000 1.081 19 L CA 2.006 56.763 54.840 -0.138 0.000 0.752 19 L CB -0.592 41.399 42.059 -0.113 0.000 0.896 19 L HN 0.139 nan 8.230 nan 0.000 0.433 20 T N -1.551 113.005 114.554 0.002 0.000 2.821 20 T HA -0.128 4.222 4.350 0.000 0.000 0.267 20 T C 1.826 176.526 174.700 0.000 0.000 1.046 20 T CA 1.444 63.550 62.100 0.010 0.000 1.139 20 T CB -0.105 68.809 68.868 0.077 0.000 0.871 20 T HN 0.216 nan 8.240 nan 0.000 0.454 21 V N 1.051 120.974 119.914 0.015 0.000 2.427 21 V HA -0.115 4.005 4.120 0.000 0.000 0.248 21 V C 2.557 178.645 176.094 -0.010 0.000 1.051 21 V CA 1.165 63.473 62.300 0.013 0.000 1.048 21 V CB -0.584 31.261 31.823 0.037 0.000 0.666 21 V HN 0.321 nan 8.190 nan 0.000 0.456 22 V N -0.148 119.735 119.914 -0.052 0.000 2.220 22 V HA -0.250 3.870 4.120 0.000 0.000 0.246 22 V C 2.441 178.496 176.094 -0.064 0.000 1.049 22 V CA 2.125 64.378 62.300 -0.079 0.000 1.003 22 V CB -0.738 30.935 31.823 -0.251 0.000 0.634 22 V HN 0.375 nan 8.190 nan 0.000 0.444 23 V N 0.491 120.353 119.914 -0.087 0.000 2.250 23 V HA -0.358 3.762 4.120 0.000 0.000 0.250 23 V C 2.759 178.839 176.094 -0.024 0.000 1.060 23 V CA 2.466 64.731 62.300 -0.057 0.000 1.030 23 V CB -1.353 30.432 31.823 -0.064 0.000 0.643 23 V HN 0.592 nan 8.190 nan 0.000 0.445 24 A N -0.610 122.199 122.820 -0.018 0.000 1.902 24 A HA -0.250 4.070 4.320 0.000 0.000 0.217 24 A C 2.288 179.871 177.584 -0.002 0.000 1.181 24 A CA 2.073 54.108 52.037 -0.005 0.000 0.623 24 A CB -0.454 18.545 19.000 -0.001 0.000 0.818 24 A HN 0.573 nan 8.150 nan 0.000 0.443 25 K N -1.124 119.275 120.400 -0.001 0.000 2.217 25 K HA -0.105 4.215 4.320 0.000 0.000 0.202 25 K C 2.260 178.860 176.600 -0.001 0.000 1.051 25 K CA 1.207 57.497 56.287 0.006 0.000 0.952 25 K CB -0.068 32.441 32.500 0.015 0.000 0.736 25 K HN 0.327 nan 8.250 nan 0.000 0.453 26 R N 1.550 122.045 120.500 -0.009 0.000 2.073 26 R HA -0.008 4.332 4.340 0.000 0.000 0.229 26 R C 1.905 178.187 176.300 -0.030 0.000 1.120 26 R CA 1.662 57.750 56.100 -0.019 0.000 0.967 26 R CB -0.674 29.617 30.300 -0.016 0.000 0.862 26 R HN 0.122 nan 8.270 nan 0.000 0.436 27 A N 0.338 123.151 122.820 -0.011 0.000 1.972 27 A HA -0.174 4.146 4.320 0.000 0.000 0.219 27 A C 2.083 179.662 177.584 -0.008 0.000 1.169 27 A CA 1.416 53.451 52.037 -0.002 0.000 0.635 27 A CB -0.474 18.540 19.000 0.023 0.000 0.810 27 A HN 0.538 nan 8.150 nan 0.000 0.446 28 Q N -0.396 119.401 119.800 -0.006 0.000 1.975 28 Q HA -0.277 4.063 4.340 0.000 0.000 0.205 28 Q C 2.358 178.353 176.000 -0.008 0.000 0.990 28 Q CA 2.112 57.914 55.803 -0.002 0.000 0.845 28 Q CB -0.262 28.479 28.738 0.005 0.000 0.913 28 Q HN 0.964 nan 8.270 nan 0.000 0.420 29 Q N -0.214 119.584 119.800 -0.003 0.000 2.378 29 Q HA -0.076 4.264 4.340 0.000 0.000 0.205 29 Q C 1.735 177.693 176.000 -0.070 0.000 0.954 29 Q CA 0.532 56.351 55.803 0.027 0.000 0.901 29 Q CB -0.083 28.689 28.738 0.056 0.000 0.981 29 Q HN 0.235 nan 8.270 nan 0.000 0.483 30 L N 0.302 121.433 121.223 -0.153 0.000 2.376 30 L HA -0.027 4.313 4.340 0.000 0.000 0.219 30 L C 1.713 178.368 176.870 -0.358 0.000 1.133 30 L CA 1.166 55.771 54.840 -0.391 0.000 0.816 30 L CB 0.041 41.786 42.059 -0.523 0.000 0.933 30 L HN 0.256 nan 8.230 nan 0.000 0.449 31 L N -2.440 118.756 121.223 -0.045 0.000 2.356 31 L HA 0.038 4.378 4.340 0.000 0.000 0.193 31 L C 2.523 179.414 176.870 0.036 0.000 1.087 31 L CA 0.220 55.138 54.840 0.129 0.000 0.817 31 L CB -0.298 41.829 42.059 0.113 0.000 1.035 31 L HN -0.023 nan 8.230 nan 0.000 0.482 32 R N -0.310 120.168 120.500 -0.036 0.000 2.094 32 R HA -0.185 4.155 4.340 0.000 0.000 0.239 32 R C 2.273 178.457 176.300 -0.193 0.000 1.137 32 R CA 1.684 57.702 56.100 -0.136 0.000 0.943 32 R CB -0.366 29.798 30.300 -0.227 0.000 0.850 32 R HN 0.340 nan 8.270 nan 0.000 0.433 33 H N -1.195 117.869 119.070 -0.010 0.000 2.556 33 H HA 0.240 4.796 4.556 0.000 0.000 0.268 33 H C 0.214 175.574 175.328 0.054 0.000 0.996 33 H CA 1.118 57.178 56.048 0.021 0.000 1.157 33 H CB 0.191 29.951 29.762 -0.003 0.000 1.355 33 H HN 0.442 nan 8.280 nan 0.000 0.597 34 G N -0.220 108.638 108.800 0.097 0.000 2.653 34 G HA2 -0.168 3.792 3.960 0.000 0.000 0.656 34 G HA3 -0.168 3.792 3.960 0.000 0.000 0.656 34 G C -0.298 174.646 174.900 0.074 0.000 1.419 34 G CA -0.666 44.501 45.100 0.111 0.000 0.862 34 G HN 0.129 nan 8.290 nan 0.000 0.639 35 F N 0.956 120.881 119.950 -0.043 0.000 2.641 35 F HA 0.199 4.726 4.527 0.000 0.000 0.298 35 F C 2.048 177.801 175.800 -0.079 0.000 1.146 35 F CA 0.836 58.761 58.000 -0.126 0.000 1.464 35 F CB 0.421 39.292 39.000 -0.214 0.000 1.101 35 F HN 0.264 nan 8.300 nan 0.000 0.585 36 K N 0.957 121.399 120.400 0.070 0.000 2.827 36 K HA 0.109 4.429 4.320 0.000 0.000 0.222 36 K C -0.521 176.134 176.600 0.091 0.000 1.114 36 K CA 0.033 56.389 56.287 0.114 0.000 1.206 36 K CB -0.792 31.824 32.500 0.193 0.000 1.035 36 K HN 0.159 nan 8.250 nan 0.000 0.464 37 N N 1.015 119.652 118.700 -0.106 0.000 3.322 37 N HA 0.014 4.754 4.740 0.000 0.000 0.290 37 N C -0.594 174.803 175.510 -0.188 0.000 1.297 37 N CA 0.081 52.964 53.050 -0.279 0.000 1.167 37 N CB 0.913 39.103 38.487 -0.495 0.000 1.434 37 N HN -0.013 nan 8.380 nan 0.000 0.526 38 T N -1.589 112.967 114.554 0.003 0.000 2.907 38 T HA 0.359 4.709 4.350 0.000 0.000 0.292 38 T C 1.149 175.891 174.700 0.071 0.000 1.043 38 T CA -0.834 61.315 62.100 0.080 0.000 1.003 38 T CB 1.055 70.108 68.868 0.308 0.000 1.084 38 T HN 0.005 nan 8.240 nan 0.000 0.483 39 V N 2.001 121.939 119.914 0.040 0.000 2.825 39 V HA 0.370 4.490 4.120 0.000 0.000 0.246 39 V C 0.380 176.482 176.094 0.014 0.000 1.068 39 V CA 0.450 62.768 62.300 0.030 0.000 1.088 39 V CB -0.927 30.905 31.823 0.015 0.000 0.733 39 V HN 0.661 nan 8.190 nan 0.000 0.468 40 L N -0.285 120.926 121.223 -0.019 0.000 2.319 40 L HA 0.940 5.280 4.340 0.000 0.000 0.281 40 L C 0.113 176.925 176.870 -0.097 0.000 1.005 40 L CA -0.006 54.798 54.840 -0.060 0.000 0.828 40 L CB 1.265 43.264 42.059 -0.099 0.000 1.227 40 L HN 0.192 nan 8.230 nan 0.000 0.415 41 E N 2.573 122.749 120.200 -0.040 0.000 3.902 41 E HA 0.293 4.643 4.350 0.000 0.000 0.247 41 E C -1.432 175.187 176.600 0.032 0.000 1.284 41 E CA 0.211 56.602 56.400 -0.014 0.000 1.773 41 E CB -0.347 29.405 29.700 0.085 0.000 1.684 41 E HN 0.471 nan 8.360 nan 0.000 0.762 42 P HA -0.323 nan 4.420 nan 0.000 0.220 42 P C 0.850 178.182 177.300 0.053 0.000 0.849 42 P CA 2.952 66.079 63.100 0.045 0.000 1.048 42 P CB -0.137 31.579 31.700 0.028 0.000 0.727 43 E N -0.452 119.767 120.200 0.031 0.000 2.033 43 E HA -0.010 4.340 4.350 0.000 0.000 0.194 43 E C 0.420 177.040 176.600 0.034 0.000 0.960 43 E CA 0.807 57.228 56.400 0.036 0.000 0.842 43 E CB -0.476 29.234 29.700 0.016 0.000 0.816 43 E HN 0.172 nan 8.360 nan 0.000 0.468 44 E N 0.795 120.991 120.200 -0.007 0.000 2.489 44 E HA 0.239 4.589 4.350 0.000 0.000 0.232 44 E C -0.856 175.688 176.600 -0.093 0.000 0.990 44 E CA -0.340 56.038 56.400 -0.036 0.000 0.768 44 E CB 0.756 30.436 29.700 -0.032 0.000 1.270 44 E HN 0.097 nan 8.360 nan 0.000 0.423 45 R N 1.354 121.772 120.500 -0.136 0.000 3.029 45 R HA 0.590 4.930 4.340 0.000 0.000 0.239 45 R C -2.367 173.727 176.300 -0.343 0.000 1.351 45 R CA -2.495 53.442 56.100 -0.272 0.000 1.052 45 R CB -1.194 28.917 30.300 -0.314 0.000 1.354 45 R HN 0.191 nan 8.270 nan 0.000 0.499 46 P HA -0.115 nan 4.420 nan 0.000 0.270 46 P C -0.754 176.338 177.300 -0.346 0.000 1.181 46 P CA 0.958 63.814 63.100 -0.407 0.000 0.767 46 P CB 0.289 31.618 31.700 -0.619 0.000 0.799 47 K N 0.733 120.980 120.400 -0.256 0.000 2.594 47 K HA 0.509 4.829 4.320 0.000 0.000 0.262 47 K C -1.249 175.245 176.600 -0.177 0.000 0.954 47 K CA -0.906 55.164 56.287 -0.361 0.000 0.917 47 K CB 0.859 33.102 32.500 -0.428 0.000 1.343 47 K HN 0.456 nan 8.250 nan 0.000 0.428 48 M N 0.798 120.313 119.600 -0.142 0.000 2.465 48 M HA 0.370 4.850 4.480 0.000 0.000 0.316 48 M C -0.352 175.922 176.300 -0.043 0.000 1.121 48 M CA -0.481 54.782 55.300 -0.062 0.000 0.934 48 M CB 2.598 35.181 32.600 -0.029 0.000 1.692 48 M HN 0.633 nan 8.290 nan 0.000 0.444 49 Q N 0.784 120.570 119.800 -0.022 0.000 2.365 49 Q HA 0.071 4.411 4.340 0.000 0.000 0.203 49 Q C 0.450 176.457 176.000 0.012 0.000 0.929 49 Q CA 0.456 56.257 55.803 -0.004 0.000 0.948 49 Q CB 0.136 28.871 28.738 -0.005 0.000 1.043 49 Q HN 0.984 nan 8.270 nan 0.000 0.505 50 T N 0.647 115.210 114.554 0.015 0.000 3.113 50 T HA 0.047 4.397 4.350 0.000 0.000 0.263 50 T C 0.467 175.186 174.700 0.031 0.000 1.143 50 T CA 0.615 62.726 62.100 0.018 0.000 1.090 50 T CB -0.141 68.735 68.868 0.014 0.000 0.922 50 T HN 0.271 nan 8.240 nan 0.000 0.521 51 L N -3.033 118.218 121.223 0.047 0.000 2.910 51 L HA 0.596 4.936 4.340 0.000 0.000 0.271 51 L C -0.940 175.992 176.870 0.104 0.000 1.056 51 L CA -0.768 54.117 54.840 0.075 0.000 1.006 51 L CB 0.970 43.078 42.059 0.082 0.000 1.589 51 L HN -0.497 nan 8.230 nan 0.000 0.365 52 E N 0.089 120.408 120.200 0.198 0.000 2.419 52 E HA 0.226 4.576 4.350 0.000 0.000 0.190 52 E C 1.535 178.238 176.600 0.173 0.000 1.040 52 E CA 0.579 57.089 56.400 0.183 0.000 0.900 52 E CB 0.314 30.201 29.700 0.311 0.000 1.054 52 E HN 0.897 nan 8.360 nan 0.000 0.462 53 G N 1.283 110.232 108.800 0.248 0.000 2.833 53 G HA2 -0.270 3.691 3.960 0.000 0.000 0.218 53 G HA3 -0.270 3.691 3.960 0.000 0.000 0.218 53 G C 1.346 176.343 174.900 0.162 0.000 1.110 53 G CA 0.420 45.679 45.100 0.266 0.000 0.715 53 G HN 0.365 nan 8.290 nan 0.000 0.598 54 L N -0.962 120.256 121.223 -0.009 0.000 2.551 54 L HA 0.181 4.521 4.340 0.000 0.000 0.228 54 L C 2.185 179.161 176.870 0.177 0.000 1.153 54 L CA 0.368 55.224 54.840 0.026 0.000 0.851 54 L CB -0.205 41.853 42.059 -0.001 0.000 0.959 54 L HN 0.221 nan 8.230 nan 0.000 0.451 55 F N -0.240 119.843 119.950 0.222 0.000 2.184 55 F HA -0.300 4.227 4.527 0.000 0.000 0.301 55 F C 2.305 178.319 175.800 0.358 0.000 1.076 55 F CA 1.648 59.844 58.000 0.327 0.000 1.295 55 F CB -0.400 38.717 39.000 0.195 0.000 1.026 55 F HN 0.266 nan 8.300 nan 0.000 0.494 56 D N -0.797 119.800 120.400 0.328 0.000 2.527 56 D HA -0.052 4.588 4.640 0.000 0.000 0.249 56 D C 0.932 177.032 176.300 -0.333 0.000 1.029 56 D CA 1.546 55.604 54.000 0.096 0.000 0.951 56 D CB 0.098 40.937 40.800 0.065 0.000 1.093 56 D HN 0.350 nan 8.370 nan 0.000 0.464 57 D N -0.664 119.488 120.400 -0.414 0.000 2.822 57 D HA 0.148 4.788 4.640 0.000 0.000 0.327 57 D C -1.968 173.981 176.300 -0.585 0.000 1.577 57 D CA -0.530 52.963 54.000 -0.846 0.000 0.785 57 D CB 0.326 40.747 40.800 -0.632 0.000 1.199 57 D HN 0.041 nan 8.370 nan 0.000 0.443 58 P HA 0.043 nan 4.420 nan 0.000 0.196 58 P C -0.002 177.178 177.300 -0.200 0.000 1.105 58 P CA 0.537 63.519 63.100 -0.198 0.000 0.866 58 P CB 0.218 31.876 31.700 -0.070 0.000 0.706 59 N N -1.112 117.537 118.700 -0.085 0.000 2.426 59 N HA 0.322 5.062 4.740 0.000 0.000 0.275 59 N C 0.680 176.207 175.510 0.028 0.000 1.019 59 N CA -0.232 52.809 53.050 -0.015 0.000 0.941 59 N CB 1.137 39.660 38.487 0.060 0.000 1.123 59 N HN 0.007 nan 8.380 nan 0.000 0.486 60 A N 3.637 126.488 122.820 0.052 0.000 1.841 60 A HA -0.188 4.132 4.320 0.000 0.000 0.214 60 A C 1.654 179.341 177.584 0.171 0.000 1.195 60 A CA 1.458 53.604 52.037 0.182 0.000 0.611 60 A CB -0.542 18.560 19.000 0.170 0.000 0.835 60 A HN 0.891 nan 8.150 nan 0.000 0.443 61 E N -0.557 119.714 120.200 0.118 0.000 2.347 61 E HA -0.053 4.297 4.350 0.000 0.000 0.196 61 E C 1.431 178.118 176.600 0.145 0.000 1.008 61 E CA 1.275 57.739 56.400 0.107 0.000 0.852 61 E CB -0.884 28.845 29.700 0.048 0.000 0.783 61 E HN 0.402 nan 8.360 nan 0.000 0.505 62 T N 0.071 114.739 114.554 0.190 0.000 2.977 62 T HA -0.110 4.240 4.350 0.000 0.000 0.271 62 T C 0.487 175.342 174.700 0.257 0.000 1.105 62 T CA 1.089 63.299 62.100 0.182 0.000 1.116 62 T CB -0.200 68.776 68.868 0.180 0.000 0.878 62 T HN 0.354 nan 8.240 nan 0.000 0.509 63 W N 1.273 122.596 121.300 0.038 0.000 2.488 63 W HA 0.367 5.027 4.660 -0.000 0.000 0.304 63 W C 2.724 179.230 176.519 -0.023 0.000 1.175 63 W CA -0.016 57.343 57.345 0.024 0.000 1.365 63 W CB -1.250 28.245 29.460 0.060 0.000 1.131 63 W HN 0.165 nan 8.180 nan 0.000 0.520 64 A N 0.371 123.328 122.820 0.228 0.000 1.884 64 A HA -0.308 4.012 4.320 0.000 0.000 0.219 64 A C 2.002 179.605 177.584 0.031 0.000 1.197 64 A CA 2.802 54.891 52.037 0.087 0.000 0.637 64 A CB -1.029 17.998 19.000 0.045 0.000 0.827 64 A HN 0.274 nan 8.150 nan 0.000 0.450 65 M N -1.740 117.872 119.600 0.021 0.000 2.067 65 M HA -0.153 4.327 4.480 0.000 0.000 0.260 65 M C 2.254 178.534 176.300 -0.034 0.000 1.069 65 M CA 2.052 57.333 55.300 -0.031 0.000 1.117 65 M CB -0.349 32.226 32.600 -0.042 0.000 1.334 65 M HN 0.270 nan 8.290 nan 0.000 0.407 66 K N 0.721 121.106 120.400 -0.025 0.000 2.286 66 K HA -0.148 4.172 4.320 0.000 0.000 0.203 66 K C 1.456 178.015 176.600 -0.069 0.000 1.045 66 K CA 1.424 57.670 56.287 -0.068 0.000 0.935 66 K CB -0.019 32.405 32.500 -0.126 0.000 0.737 66 K HN 0.429 nan 8.250 nan 0.000 0.460 67 E N -1.028 119.150 120.200 -0.037 0.000 2.079 67 E HA -0.061 4.289 4.350 0.000 0.000 0.191 67 E C 1.622 178.214 176.600 -0.013 0.000 0.961 67 E CA 0.443 56.828 56.400 -0.026 0.000 0.823 67 E CB -0.131 29.571 29.700 0.003 0.000 0.789 67 E HN 0.048 nan 8.360 nan 0.000 0.459 68 L N 1.538 122.752 121.223 -0.015 0.000 2.127 68 L HA -0.155 4.185 4.340 0.000 0.000 0.211 68 L C 2.055 178.918 176.870 -0.012 0.000 1.089 68 L CA 1.296 56.127 54.840 -0.015 0.000 0.757 68 L CB -0.324 41.690 42.059 -0.075 0.000 0.899 68 L HN 0.176 nan 8.230 nan 0.000 0.434 69 L N -1.392 119.812 121.223 -0.031 0.000 2.265 69 L HA -0.126 4.214 4.340 0.000 0.000 0.215 69 L C 0.836 177.700 176.870 -0.010 0.000 1.117 69 L CA 0.511 55.334 54.840 -0.028 0.000 0.782 69 L CB -0.278 41.755 42.059 -0.044 0.000 0.914 69 L HN 0.292 nan 8.230 nan 0.000 0.441 70 T N -1.957 112.592 114.554 -0.008 0.000 2.810 70 T HA 0.271 4.621 4.350 0.000 0.000 0.277 70 T C 0.856 175.568 174.700 0.021 0.000 0.973 70 T CA -0.060 62.039 62.100 -0.001 0.000 0.949 70 T CB 1.409 70.268 68.868 -0.014 0.000 1.075 70 T HN 0.205 nan 8.240 nan 0.000 0.537 71 G N -0.469 108.343 108.800 0.021 0.000 3.523 71 G HA2 0.092 4.052 3.960 0.000 0.000 0.270 71 G HA3 0.092 4.052 3.960 0.000 0.000 0.270 71 G C 1.105 176.024 174.900 0.033 0.000 1.134 71 G CA -0.412 44.708 45.100 0.033 0.000 0.825 71 G HN 0.571 nan 8.290 nan 0.000 0.534 72 R N -0.513 120.005 120.500 0.030 0.000 2.140 72 R HA 0.257 4.597 4.340 0.000 0.000 0.213 72 R C 0.786 177.109 176.300 0.039 0.000 1.059 72 R CA -0.107 56.009 56.100 0.027 0.000 1.000 72 R CB -0.178 30.133 30.300 0.020 0.000 0.910 72 R HN 0.249 nan 8.270 nan 0.000 0.455 73 L N 1.185 122.444 121.223 0.059 0.000 2.468 73 L HA 0.169 4.509 4.340 0.000 0.000 0.253 73 L C -0.003 176.928 176.870 0.102 0.000 1.237 73 L CA -0.378 54.511 54.840 0.082 0.000 0.823 73 L CB 0.572 42.694 42.059 0.106 0.000 1.124 73 L HN -0.144 nan 8.230 nan 0.000 0.504 74 V N 0.938 120.917 119.914 0.108 0.000 2.509 74 V HA 0.247 4.367 4.120 0.000 0.000 0.289 74 V C -0.879 175.272 176.094 0.095 0.000 1.026 74 V CA -0.449 61.875 62.300 0.039 0.000 0.872 74 V CB 1.046 32.858 31.823 -0.018 0.000 1.017 74 V HN 0.510 nan 8.190 nan 0.000 0.436 75 F N 2.059 122.010 119.950 0.002 0.000 2.375 75 F HA 0.978 5.505 4.527 0.000 0.000 0.361 75 F C 0.444 176.250 175.800 0.009 0.000 1.117 75 F CA -0.587 57.416 58.000 0.006 0.000 1.037 75 F CB 1.304 40.309 39.000 0.009 0.000 1.192 75 F HN 0.539 nan 8.300 nan 0.000 0.452 76 G N 2.428 111.229 108.800 0.002 0.000 2.685 76 G HA2 0.283 4.243 3.960 0.000 0.000 0.298 76 G HA3 0.283 4.243 3.960 0.000 0.000 0.298 76 G C -0.177 174.744 174.900 0.035 0.000 1.277 76 G CA -0.652 44.419 45.100 -0.049 0.000 0.986 76 G HN 0.675 nan 8.290 nan 0.000 0.487 77 E N -0.778 119.434 120.200 0.019 0.000 2.112 77 E HA -0.023 4.327 4.350 0.000 0.000 0.190 77 E C -0.085 176.532 176.600 0.028 0.000 0.979 77 E CA 0.541 56.964 56.400 0.037 0.000 0.814 77 E CB 0.157 29.874 29.700 0.028 0.000 0.762 77 E HN 0.338 nan 8.360 nan 0.000 0.460 78 N N 0.568 119.276 118.700 0.013 0.000 2.710 78 N HA 0.033 4.773 4.740 0.000 0.000 0.244 78 N C -0.257 175.254 175.510 0.001 0.000 1.321 78 N CA -0.033 53.023 53.050 0.010 0.000 0.758 78 N CB 1.305 39.797 38.487 0.008 0.000 1.284 78 N HN 0.052 nan 8.380 nan 0.000 0.530 79 L N 1.099 122.324 121.223 0.003 0.000 2.187 79 L HA 0.404 4.744 4.340 0.000 0.000 0.197 79 L C 0.226 177.095 176.870 -0.001 0.000 1.090 79 L CA 1.368 56.205 54.840 -0.005 0.000 0.781 79 L CB 0.128 42.184 42.059 -0.004 0.000 0.956 79 L HN 0.057 nan 8.230 nan 0.000 0.463 80 V N 1.232 121.149 119.914 0.005 0.000 2.444 80 V HA 0.347 4.467 4.120 0.000 0.000 0.294 80 V C -2.139 173.959 176.094 0.007 0.000 1.022 80 V CA -1.607 60.696 62.300 0.004 0.000 0.850 80 V CB 1.168 32.993 31.823 0.003 0.000 0.992 80 V HN 0.215 nan 8.190 nan 0.000 0.426 81 P HA -0.045 nan 4.420 nan 0.000 0.257 81 P C 0.977 178.284 177.300 0.011 0.000 1.153 81 P CA 0.350 63.455 63.100 0.009 0.000 0.762 81 P CB 0.439 32.143 31.700 0.007 0.000 0.743 82 E N 2.590 122.799 120.200 0.014 0.000 2.257 82 E HA -0.326 4.024 4.350 0.000 0.000 0.229 82 E C 1.210 177.821 176.600 0.020 0.000 1.089 82 E CA 1.899 58.309 56.400 0.018 0.000 0.947 82 E CB -0.652 29.058 29.700 0.017 0.000 0.808 82 E HN 0.601 nan 8.360 nan 0.000 0.471 83 D N -0.430 119.980 120.400 0.018 0.000 2.301 83 D HA -0.004 4.636 4.640 0.000 0.000 0.206 83 D C 1.970 178.282 176.300 0.021 0.000 0.979 83 D CA 0.151 54.164 54.000 0.021 0.000 0.874 83 D CB 0.193 41.004 40.800 0.019 0.000 0.968 83 D HN -0.019 nan 8.370 nan 0.000 0.510 84 R N 0.207 120.716 120.500 0.015 0.000 2.236 84 R HA 0.007 4.347 4.340 0.000 0.000 0.208 84 R C 2.186 178.490 176.300 0.008 0.000 1.036 84 R CA 0.210 56.318 56.100 0.012 0.000 1.001 84 R CB -0.170 30.136 30.300 0.009 0.000 0.896 84 R HN 0.113 nan 8.270 nan 0.000 0.464 85 L N 0.988 122.214 121.223 0.005 0.000 2.027 85 L HA -0.219 4.121 4.340 0.000 0.000 0.206 85 L C 2.195 179.048 176.870 -0.029 0.000 1.074 85 L CA 1.920 56.754 54.840 -0.009 0.000 0.745 85 L CB -0.456 41.600 42.059 -0.005 0.000 0.898 85 L HN 0.316 nan 8.230 nan 0.000 0.433 86 Q N -0.731 119.072 119.800 0.004 0.000 2.170 86 Q HA -0.271 4.069 4.340 0.000 0.000 0.203 86 Q C 2.197 178.218 176.000 0.035 0.000 0.976 86 Q CA 1.901 57.725 55.803 0.034 0.000 0.858 86 Q CB -0.583 28.224 28.738 0.114 0.000 0.907 86 Q HN 0.547 nan 8.270 nan 0.000 0.433 87 K N 0.675 121.093 120.400 0.030 0.000 2.001 87 K HA -0.154 4.166 4.320 0.000 0.000 0.208 87 K C 2.065 178.676 176.600 0.018 0.000 1.048 87 K CA 1.389 57.697 56.287 0.034 0.000 0.932 87 K CB 0.085 32.600 32.500 0.026 0.000 0.715 87 K HN 0.235 nan 8.250 nan 0.000 0.437 88 E N 0.496 120.697 120.200 0.002 0.000 2.085 88 E HA -0.226 4.124 4.350 0.000 0.000 0.194 88 E C 1.990 178.597 176.600 0.012 0.000 0.994 88 E CA 1.219 57.621 56.400 0.004 0.000 0.801 88 E CB -0.167 29.537 29.700 0.006 0.000 0.743 88 E HN 0.266 nan 8.360 nan 0.000 0.453 89 M N 1.187 120.758 119.600 -0.048 0.000 2.065 89 M HA -0.165 4.315 4.480 0.000 0.000 0.259 89 M C 1.877 178.195 176.300 0.030 0.000 1.069 89 M CA 1.630 56.874 55.300 -0.094 0.000 1.110 89 M CB -0.208 32.020 32.600 -0.620 0.000 1.328 89 M HN 0.007 nan 8.290 nan 0.000 0.405 90 E N -0.916 119.299 120.200 0.025 0.000 2.058 90 E HA -0.241 4.109 4.350 0.000 0.000 0.194 90 E C 2.125 178.787 176.600 0.103 0.000 0.997 90 E CA 1.374 57.886 56.400 0.187 0.000 0.801 90 E CB -0.138 29.672 29.700 0.183 0.000 0.746 90 E HN 0.467 nan 8.360 nan 0.000 0.450 91 R N 0.024 120.553 120.500 0.048 0.000 2.127 91 R HA -0.119 4.221 4.340 0.000 0.000 0.238 91 R C 1.950 178.219 176.300 -0.051 0.000 1.134 91 R CA 0.928 57.031 56.100 0.005 0.000 0.975 91 R CB 0.001 30.299 30.300 -0.003 0.000 0.865 91 R HN 0.226 nan 8.270 nan 0.000 0.447 92 I N -1.294 119.222 120.570 -0.089 0.000 3.854 92 I HA 0.025 4.195 4.170 0.000 0.000 0.312 92 I C -0.089 175.618 176.117 -0.684 0.000 1.273 92 I CA 0.410 61.496 61.300 -0.357 0.000 1.298 92 I CB -0.010 37.743 38.000 -0.411 0.000 1.071 92 I HN -0.027 nan 8.210 nan 0.000 0.428 93 Y N 2.689 122.997 120.300 0.014 0.000 2.345 93 Y HA 0.475 5.025 4.550 0.000 0.000 0.331 93 Y C -2.381 173.555 175.900 0.059 0.000 0.959 93 Y CA -2.479 55.642 58.100 0.037 0.000 1.204 93 Y CB 1.134 39.617 38.460 0.038 0.000 1.135 93 Y HN -0.057 nan 8.280 nan 0.000 0.477 94 P HA 0.592 nan 4.420 nan 0.000 0.293 94 P C 0.543 177.905 177.300 0.103 0.000 1.291 94 P CA -0.311 62.840 63.100 0.086 0.000 0.867 94 P CB 1.926 33.647 31.700 0.034 0.000 1.074 95 G N -0.139 108.709 108.800 0.080 0.000 2.738 95 G HA2 -0.129 3.831 3.960 0.000 0.000 0.195 95 G HA3 -0.129 3.831 3.960 0.000 0.000 0.195 95 G C 0.135 175.070 174.900 0.058 0.000 1.001 95 G CA 0.166 45.309 45.100 0.072 0.000 0.759 95 G HN 0.676 nan 8.290 nan 0.000 0.494 96 E N 0.000 120.236 120.200 0.060 0.000 2.725 96 E HA 0.000 4.350 4.350 0.000 0.000 0.291 96 E CA 0.000 56.423 56.400 0.039 0.000 0.976 96 E CB 0.000 29.716 29.700 0.027 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440