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 3ubp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHLNPAEKEK LQIFLASELL LRRKARGLKL NYPEAVAIIT SFIMEGARDG DATA SEQUENCE KTVAMLMEEG KHVLTRDDVM EGVPEMIDDI QAEATFPDGT KLVTVHNPIS 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 0.000 176.423 176.300 0.206 0.000 1.140 1 M CA 0.000 55.369 55.300 0.116 0.000 0.988 1 M CB 0.000 32.629 32.600 0.049 0.000 1.302 2 H N 1.333 120.398 119.070 -0.009 0.000 2.819 2 H HA -0.047 4.509 4.556 0.000 0.000 0.315 2 H C -0.845 174.478 175.328 -0.008 0.000 1.242 2 H CA 0.606 56.649 56.048 -0.008 0.000 1.157 2 H CB -1.856 27.901 29.762 -0.008 0.000 1.451 2 H HN 0.302 nan 8.280 nan 0.000 0.430 3 L N 1.098 122.347 121.223 0.043 0.000 2.416 3 L HA 0.106 4.446 4.340 0.000 0.000 0.272 3 L C 1.256 178.137 176.870 0.019 0.000 1.161 3 L CA -0.138 54.719 54.840 0.028 0.000 0.845 3 L CB 0.370 42.435 42.059 0.010 0.000 1.119 3 L HN 0.466 nan 8.230 nan 0.000 0.464 4 N N 3.589 122.303 118.700 0.023 0.000 2.491 4 N HA 0.401 5.141 4.740 0.000 0.000 0.279 4 N C -2.253 173.263 175.510 0.011 0.000 1.236 4 N CA -2.060 51.000 53.050 0.017 0.000 0.982 4 N CB -0.072 38.429 38.487 0.023 0.000 1.194 4 N HN 0.085 nan 8.380 nan 0.000 0.582 5 P HA -0.109 nan 4.420 nan 0.000 0.215 5 P C 1.041 178.347 177.300 0.011 0.000 1.157 5 P CA 2.536 65.641 63.100 0.009 0.000 0.874 5 P CB -0.191 31.514 31.700 0.009 0.000 0.790 6 A N -0.178 122.649 122.820 0.012 0.000 1.902 6 A HA -0.237 4.083 4.320 0.000 0.000 0.217 6 A C 2.158 179.748 177.584 0.009 0.000 1.181 6 A CA 1.757 53.801 52.037 0.012 0.000 0.623 6 A CB -1.290 17.717 19.000 0.013 0.000 0.818 6 A HN 0.177 nan 8.150 nan 0.000 0.443 7 E N -0.131 120.073 120.200 0.006 0.000 2.097 7 E HA -0.234 4.116 4.350 0.000 0.000 0.196 7 E C 2.086 178.690 176.600 0.007 0.000 1.000 7 E CA 1.671 58.072 56.400 0.001 0.000 0.804 7 E CB -0.161 29.540 29.700 0.001 0.000 0.740 7 E HN 0.604 nan 8.360 nan 0.000 0.454 8 K N 0.672 121.078 120.400 0.010 0.000 2.026 8 K HA -0.153 4.167 4.320 0.000 0.000 0.208 8 K C 2.172 178.783 176.600 0.019 0.000 1.048 8 K CA 1.191 57.486 56.287 0.013 0.000 0.929 8 K CB -0.026 32.480 32.500 0.010 0.000 0.713 8 K HN 0.103 nan 8.250 nan 0.000 0.439 9 E N 0.783 120.994 120.200 0.018 0.000 2.077 9 E HA -0.183 4.167 4.350 0.000 0.000 0.193 9 E C 1.816 178.433 176.600 0.028 0.000 0.989 9 E CA 1.230 57.643 56.400 0.021 0.000 0.800 9 E CB 0.110 29.821 29.700 0.018 0.000 0.746 9 E HN 0.220 nan 8.360 nan 0.000 0.452 10 K N 0.450 120.865 120.400 0.026 0.000 2.288 10 K HA -0.045 4.275 4.320 0.000 0.000 0.201 10 K C 2.155 178.790 176.600 0.059 0.000 1.048 10 K CA 0.276 56.583 56.287 0.033 0.000 0.956 10 K CB 0.003 32.513 32.500 0.016 0.000 0.746 10 K HN 0.114 nan 8.250 nan 0.000 0.461 11 L N 1.157 122.415 121.223 0.058 0.000 2.081 11 L HA -0.276 4.064 4.340 0.000 0.000 0.212 11 L C 2.344 179.296 176.870 0.137 0.000 1.080 11 L CA 1.214 56.115 54.840 0.101 0.000 0.754 11 L CB -0.260 41.842 42.059 0.071 0.000 0.893 11 L HN 0.272 nan 8.230 nan 0.000 0.433 12 Q N -0.484 119.364 119.800 0.080 0.000 2.224 12 Q HA -0.110 4.230 4.340 0.000 0.000 0.203 12 Q C 2.184 178.211 176.000 0.045 0.000 0.970 12 Q CA 1.297 57.132 55.803 0.053 0.000 0.865 12 Q CB -0.131 28.626 28.738 0.032 0.000 0.922 12 Q HN 0.602 nan 8.270 nan 0.000 0.445 13 I N -0.140 120.468 120.570 0.063 0.000 2.252 13 I HA -0.230 3.940 4.170 0.000 0.000 0.245 13 I C 2.126 178.293 176.117 0.083 0.000 1.102 13 I CA 0.851 62.184 61.300 0.056 0.000 1.385 13 I CB -0.353 37.683 38.000 0.059 0.000 1.064 13 I HN 0.038 nan 8.210 nan 0.000 0.414 14 F N 1.698 121.642 119.950 -0.011 0.000 2.134 14 F HA -0.244 4.283 4.527 -0.000 0.000 0.299 14 F C 2.165 177.961 175.800 -0.007 0.000 1.097 14 F CA 1.509 59.503 58.000 -0.011 0.000 1.264 14 F CB -0.375 38.615 39.000 -0.016 0.000 1.001 14 F HN -0.048 nan 8.300 nan 0.000 0.479 15 L N 0.931 122.062 121.223 -0.153 0.000 2.046 15 L HA 0.006 4.346 4.340 0.000 0.000 0.208 15 L C 2.422 179.169 176.870 -0.205 0.000 1.077 15 L CA 2.116 56.809 54.840 -0.245 0.000 0.747 15 L CB -1.462 40.558 42.059 -0.066 0.000 0.896 15 L HN 0.165 nan 8.230 nan 0.000 0.432 16 A N -1.635 121.117 122.820 -0.113 0.000 1.930 16 A HA -0.200 4.120 4.320 0.000 0.000 0.217 16 A C 2.522 180.042 177.584 -0.107 0.000 1.175 16 A CA 1.766 53.752 52.037 -0.086 0.000 0.627 16 A CB -1.025 17.948 19.000 -0.045 0.000 0.815 16 A HN 0.547 nan 8.150 nan 0.000 0.443 17 S N -0.629 114.995 115.700 -0.126 0.000 2.368 17 S HA -0.161 4.309 4.470 0.000 0.000 0.224 17 S C 1.930 176.430 174.600 -0.166 0.000 1.029 17 S CA 1.466 59.599 58.200 -0.112 0.000 0.988 17 S CB -0.364 62.800 63.200 -0.059 0.000 0.838 17 S HN 0.557 nan 8.310 nan 0.000 0.462 18 E N 0.983 120.993 120.200 -0.317 0.000 2.058 18 E HA -0.139 4.211 4.350 0.000 0.000 0.194 18 E C 2.108 178.607 176.600 -0.168 0.000 0.997 18 E CA 1.060 57.280 56.400 -0.299 0.000 0.801 18 E CB -0.731 28.687 29.700 -0.469 0.000 0.746 18 E HN 0.497 nan 8.360 nan 0.000 0.450 19 L N 1.219 122.353 121.223 -0.150 0.000 1.990 19 L HA -0.211 4.129 4.340 0.000 0.000 0.213 19 L C 2.373 179.202 176.870 -0.069 0.000 1.072 19 L CA 1.641 56.426 54.840 -0.092 0.000 0.755 19 L CB -0.652 41.360 42.059 -0.077 0.000 0.889 19 L HN 0.079 nan 8.230 nan 0.000 0.432 20 L N -1.781 119.401 121.223 -0.069 0.000 2.083 20 L HA -0.196 4.144 4.340 0.000 0.000 0.209 20 L C 2.507 179.352 176.870 -0.042 0.000 1.083 20 L CA 1.198 56.008 54.840 -0.049 0.000 0.752 20 L CB -1.015 41.014 42.059 -0.050 0.000 0.899 20 L HN 0.243 nan 8.230 nan 0.000 0.433 21 L N -0.230 120.964 121.223 -0.049 0.000 2.083 21 L HA -0.136 4.204 4.340 0.000 0.000 0.209 21 L C 2.990 179.842 176.870 -0.030 0.000 1.083 21 L CA 1.218 56.038 54.840 -0.034 0.000 0.752 21 L CB -0.455 41.585 42.059 -0.032 0.000 0.899 21 L HN 0.215 nan 8.230 nan 0.000 0.433 22 R N -0.284 120.193 120.500 -0.038 0.000 2.092 22 R HA -0.096 4.244 4.340 0.000 0.000 0.231 22 R C 2.415 178.702 176.300 -0.022 0.000 1.119 22 R CA 0.978 57.060 56.100 -0.029 0.000 0.970 22 R CB -0.240 30.040 30.300 -0.034 0.000 0.864 22 R HN 0.352 nan 8.270 nan 0.000 0.440 23 R N 0.822 121.307 120.500 -0.024 0.000 2.081 23 R HA -0.126 4.214 4.340 0.000 0.000 0.235 23 R C 2.302 178.594 176.300 -0.014 0.000 1.131 23 R CA 1.431 57.521 56.100 -0.018 0.000 0.960 23 R CB -0.184 30.105 30.300 -0.019 0.000 0.856 23 R HN 0.103 nan 8.270 nan 0.000 0.436 24 K N 0.585 120.976 120.400 -0.016 0.000 2.097 24 K HA -0.066 4.254 4.320 0.000 0.000 0.205 24 K C 1.947 178.542 176.600 -0.008 0.000 1.050 24 K CA 1.297 57.576 56.287 -0.012 0.000 0.938 24 K CB -0.025 32.467 32.500 -0.013 0.000 0.718 24 K HN 0.165 nan 8.250 nan 0.000 0.442 25 A N 1.924 124.738 122.820 -0.009 0.000 2.014 25 A HA -0.128 4.192 4.320 0.000 0.000 0.218 25 A C 1.801 179.382 177.584 -0.005 0.000 1.163 25 A CA 1.180 53.213 52.037 -0.005 0.000 0.652 25 A CB -0.439 18.558 19.000 -0.005 0.000 0.808 25 A HN 0.515 nan 8.150 nan 0.000 0.449 26 R N -1.257 119.239 120.500 -0.007 0.000 2.356 26 R HA 0.348 4.688 4.340 0.000 0.000 0.234 26 R C 0.912 177.209 176.300 -0.004 0.000 0.929 26 R CA 0.757 56.854 56.100 -0.005 0.000 1.084 26 R CB -0.477 29.819 30.300 -0.006 0.000 1.105 26 R HN 0.676 nan 8.270 nan 0.000 0.515 27 G N 0.996 109.794 108.800 -0.004 0.000 2.163 27 G HA2 -0.199 3.761 3.960 0.000 0.000 0.213 27 G HA3 -0.199 3.761 3.960 0.000 0.000 0.213 27 G C -0.111 174.787 174.900 -0.003 0.000 0.991 27 G CA -0.245 44.853 45.100 -0.003 0.000 0.653 27 G HN 0.187 nan 8.290 nan 0.000 0.518 28 L N 0.912 122.132 121.223 -0.005 0.000 2.395 28 L HA 0.468 4.808 4.340 0.000 0.000 0.269 28 L C 0.551 177.419 176.870 -0.004 0.000 1.133 28 L CA -0.919 53.919 54.840 -0.004 0.000 0.812 28 L CB 0.693 42.749 42.059 -0.005 0.000 1.125 28 L HN -0.141 nan 8.230 nan 0.000 0.452 29 K N 3.761 124.160 120.400 -0.001 0.000 2.379 29 K HA 0.334 4.654 4.320 0.000 0.000 0.284 29 K C -0.361 176.240 176.600 0.000 0.000 1.044 29 K CA -0.012 56.275 56.287 -0.001 0.000 0.974 29 K CB 0.537 33.038 32.500 0.003 0.000 0.962 29 K HN 0.433 nan 8.250 nan 0.000 0.474 30 L N 3.171 124.392 121.223 -0.003 0.000 2.436 30 L HA 0.093 4.433 4.340 0.000 0.000 0.265 30 L C 1.137 178.012 176.870 0.009 0.000 1.168 30 L CA -0.619 54.218 54.840 -0.004 0.000 0.815 30 L CB 0.250 42.299 42.059 -0.017 0.000 1.109 30 L HN 0.677 nan 8.230 nan 0.000 0.462 31 N N 0.499 119.209 118.700 0.016 0.000 2.495 31 N HA -0.005 4.735 4.740 0.000 0.000 0.294 31 N C 0.658 176.206 175.510 0.063 0.000 1.276 31 N CA -0.355 52.725 53.050 0.051 0.000 0.973 31 N CB 0.063 38.584 38.487 0.057 0.000 1.143 31 N HN 0.569 nan 8.380 nan 0.000 0.589 32 Y N 0.417 120.711 120.300 -0.009 0.000 2.049 32 Y HA 0.003 4.553 4.550 0.000 0.000 0.277 32 Y C -0.872 175.023 175.900 -0.008 0.000 1.143 32 Y CA 2.435 60.529 58.100 -0.009 0.000 1.115 32 Y CB -1.346 37.110 38.460 -0.008 0.000 0.975 32 Y HN 0.474 nan 8.280 nan 0.000 0.487 33 P HA -0.169 nan 4.420 nan 0.000 0.216 33 P C 0.909 178.136 177.300 -0.121 0.000 1.150 33 P CA 2.169 65.209 63.100 -0.101 0.000 0.837 33 P CB -0.063 31.671 31.700 0.056 0.000 0.786 34 E N 0.182 120.339 120.200 -0.072 0.000 2.051 34 E HA -0.122 4.228 4.350 0.000 0.000 0.192 34 E C 2.323 178.868 176.600 -0.091 0.000 0.991 34 E CA 1.348 57.709 56.400 -0.065 0.000 0.799 34 E CB -0.644 29.034 29.700 -0.037 0.000 0.748 34 E HN 0.159 nan 8.360 nan 0.000 0.449 35 A N 0.895 123.647 122.820 -0.113 0.000 1.902 35 A HA -0.161 4.159 4.320 0.000 0.000 0.217 35 A C 2.516 180.006 177.584 -0.157 0.000 1.181 35 A CA 1.328 53.293 52.037 -0.120 0.000 0.623 35 A CB -0.736 18.196 19.000 -0.114 0.000 0.818 35 A HN 0.126 nan 8.150 nan 0.000 0.443 36 V N -0.096 119.662 119.914 -0.260 0.000 2.343 36 V HA -0.256 3.864 4.120 0.000 0.000 0.247 36 V C 3.052 179.071 176.094 -0.124 0.000 1.051 36 V CA 1.952 64.106 62.300 -0.242 0.000 1.036 36 V CB -1.349 30.239 31.823 -0.391 0.000 0.654 36 V HN 0.624 nan 8.190 nan 0.000 0.451 37 A N 0.009 122.765 122.820 -0.106 0.000 1.883 37 A HA -0.197 4.123 4.320 0.000 0.000 0.217 37 A C 2.209 179.783 177.584 -0.018 0.000 1.186 37 A CA 2.066 54.073 52.037 -0.051 0.000 0.624 37 A CB -0.584 18.384 19.000 -0.053 0.000 0.822 37 A HN 0.489 nan 8.150 nan 0.000 0.444 38 I N -0.432 120.122 120.570 -0.027 0.000 2.163 38 I HA -0.282 3.888 4.170 0.000 0.000 0.243 38 I C 2.284 178.434 176.117 0.056 0.000 1.085 38 I CA 1.581 62.887 61.300 0.010 0.000 1.347 38 I CB -0.308 37.684 38.000 -0.013 0.000 1.044 38 I HN 0.316 nan 8.210 nan 0.000 0.408 39 I N -0.044 120.532 120.570 0.011 0.000 2.439 39 I HA -0.223 3.947 4.170 0.000 0.000 0.251 39 I C 2.453 178.637 176.117 0.113 0.000 1.139 39 I CA 1.236 62.559 61.300 0.038 0.000 1.438 39 I CB -0.522 37.455 38.000 -0.038 0.000 1.085 39 I HN 0.216 nan 8.210 nan 0.000 0.427 40 T N -0.516 114.074 114.554 0.059 0.000 2.708 40 T HA -0.195 4.155 4.350 0.000 0.000 0.266 40 T C 2.105 176.861 174.700 0.094 0.000 1.037 40 T CA 1.877 64.016 62.100 0.065 0.000 1.146 40 T CB -0.285 68.598 68.868 0.025 0.000 0.865 40 T HN 0.281 nan 8.240 nan 0.000 0.435 41 S N 0.412 116.174 115.700 0.105 0.000 2.399 41 S HA -0.076 4.394 4.470 0.000 0.000 0.231 41 S C 1.737 176.410 174.600 0.123 0.000 1.022 41 S CA 0.784 59.058 58.200 0.125 0.000 0.983 41 S CB -0.622 62.676 63.200 0.164 0.000 0.803 41 S HN 0.458 nan 8.310 nan 0.000 0.480 42 F N 2.038 122.006 119.950 0.030 0.000 2.091 42 F HA -0.118 4.409 4.527 0.000 0.000 0.299 42 F C 1.775 177.582 175.800 0.012 0.000 1.103 42 F CA 1.828 59.843 58.000 0.024 0.000 1.228 42 F CB -0.390 38.623 39.000 0.021 0.000 0.984 42 F HN 0.229 nan 8.300 nan 0.000 0.477 43 I N -0.063 120.608 120.570 0.167 0.000 2.127 43 I HA -0.386 3.784 4.170 0.000 0.000 0.241 43 I C 2.517 178.573 176.117 -0.101 0.000 1.075 43 I CA 1.838 63.178 61.300 0.067 0.000 1.334 43 I CB -0.522 37.562 38.000 0.141 0.000 1.040 43 I HN 0.217 nan 8.210 nan 0.000 0.405 44 M N -0.199 119.354 119.600 -0.079 0.000 2.117 44 M HA -0.183 4.297 4.480 0.000 0.000 0.262 44 M C 2.222 178.390 176.300 -0.220 0.000 1.065 44 M CA 1.513 56.725 55.300 -0.146 0.000 1.114 44 M CB -0.434 32.121 32.600 -0.075 0.000 1.361 44 M HN 0.149 nan 8.290 nan 0.000 0.408 45 E N 0.220 120.300 120.200 -0.201 0.000 2.106 45 E HA -0.083 4.267 4.350 0.000 0.000 0.192 45 E C 2.145 178.565 176.600 -0.299 0.000 0.984 45 E CA 1.417 57.679 56.400 -0.230 0.000 0.806 45 E CB -0.692 28.901 29.700 -0.179 0.000 0.750 45 E HN 0.585 nan 8.360 nan 0.000 0.458 46 G N 1.121 109.685 108.800 -0.393 0.000 2.422 46 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 46 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 46 G C 1.721 176.448 174.900 -0.289 0.000 1.146 46 G CA 1.118 46.002 45.100 -0.360 0.000 0.769 46 G HN 0.394 nan 8.290 nan 0.000 0.547 47 A N 0.685 123.234 122.820 -0.452 0.000 1.930 47 A HA 0.054 4.374 4.320 0.000 0.000 0.217 47 A C 2.315 179.590 177.584 -0.516 0.000 1.175 47 A CA 1.950 53.463 52.037 -0.874 0.000 0.627 47 A CB -0.328 17.744 19.000 -1.546 0.000 0.815 47 A HN 0.307 nan 8.150 nan 0.000 0.443 48 R N 0.596 120.883 120.500 -0.355 0.000 2.115 48 R HA -0.088 4.252 4.340 0.000 0.000 0.230 48 R C 0.782 176.981 176.300 -0.167 0.000 1.111 48 R CA 1.781 57.741 56.100 -0.232 0.000 0.976 48 R CB -0.560 29.617 30.300 -0.205 0.000 0.870 48 R HN 0.420 nan 8.270 nan 0.000 0.445 49 D N -0.909 119.391 120.400 -0.166 0.000 2.348 49 D HA 0.091 4.731 4.640 0.000 0.000 0.216 49 D C 0.857 177.117 176.300 -0.067 0.000 0.970 49 D CA 1.315 55.249 54.000 -0.110 0.000 0.889 49 D CB 0.154 40.885 40.800 -0.114 0.000 0.912 49 D HN 0.477 nan 8.370 nan 0.000 0.524 50 G N 0.827 109.591 108.800 -0.060 0.000 2.131 50 G HA2 -0.283 3.677 3.960 0.000 0.000 0.223 50 G HA3 -0.283 3.677 3.960 0.000 0.000 0.223 50 G C 0.313 175.259 174.900 0.076 0.000 0.990 50 G CA -0.152 44.960 45.100 0.020 0.000 0.671 50 G HN 0.288 nan 8.290 nan 0.000 0.521 51 K N 0.893 121.335 120.400 0.070 0.000 2.230 51 K HA 0.462 4.782 4.320 0.000 0.000 0.253 51 K C 1.373 178.125 176.600 0.253 0.000 1.008 51 K CA 0.548 56.908 56.287 0.122 0.000 0.910 51 K CB 0.335 32.885 32.500 0.084 0.000 0.994 51 K HN 0.391 nan 8.250 nan 0.000 0.495 52 T N -2.615 112.040 114.554 0.169 0.000 2.847 52 T HA 0.106 4.457 4.350 0.000 0.000 0.279 52 T C 1.444 176.196 174.700 0.086 0.000 0.984 52 T CA -0.979 61.177 62.100 0.092 0.000 0.988 52 T CB 1.027 69.905 68.868 0.018 0.000 1.040 52 T HN 0.183 nan 8.240 nan 0.000 0.528 53 V N 1.520 121.322 119.914 -0.187 0.000 2.295 53 V HA -0.136 3.984 4.120 0.000 0.000 0.246 53 V C 3.120 179.214 176.094 0.001 0.000 1.049 53 V CA 2.384 64.589 62.300 -0.158 0.000 1.024 53 V CB -1.646 29.983 31.823 -0.322 0.000 0.648 53 V HN 1.083 nan 8.190 nan 0.000 0.447 54 A N -0.678 122.135 122.820 -0.012 0.000 1.908 54 A HA -0.276 4.044 4.320 0.000 0.000 0.218 54 A C 2.241 179.864 177.584 0.065 0.000 1.181 54 A CA 2.392 54.444 52.037 0.025 0.000 0.627 54 A CB -0.513 18.494 19.000 0.010 0.000 0.818 54 A HN 0.508 nan 8.150 nan 0.000 0.445 55 M N -0.745 118.903 119.600 0.080 0.000 2.080 55 M HA -0.130 4.350 4.480 0.000 0.000 0.260 55 M C 2.061 178.455 176.300 0.156 0.000 1.068 55 M CA 1.542 56.908 55.300 0.110 0.000 1.109 55 M CB -0.472 32.195 32.600 0.111 0.000 1.342 55 M HN 0.370 nan 8.290 nan 0.000 0.405 56 L N -0.797 120.535 121.223 0.182 0.000 2.217 56 L HA -0.141 4.199 4.340 0.000 0.000 0.211 56 L C 2.453 179.442 176.870 0.198 0.000 1.107 56 L CA 0.795 55.777 54.840 0.238 0.000 0.783 56 L CB -0.466 41.749 42.059 0.259 0.000 0.919 56 L HN 0.377 nan 8.230 nan 0.000 0.442 57 M N -0.868 118.820 119.600 0.146 0.000 2.213 57 M HA -0.177 4.303 4.480 0.000 0.000 0.263 57 M C 2.032 178.399 176.300 0.111 0.000 1.062 57 M CA 1.462 56.834 55.300 0.121 0.000 1.105 57 M CB -0.125 32.537 32.600 0.104 0.000 1.385 57 M HN 0.162 nan 8.290 nan 0.000 0.417 58 E N 0.030 120.302 120.200 0.121 0.000 2.127 58 E HA -0.049 4.301 4.350 0.000 0.000 0.191 58 E C 1.782 178.488 176.600 0.177 0.000 0.964 58 E CA 0.812 57.290 56.400 0.130 0.000 0.832 58 E CB -0.198 29.580 29.700 0.130 0.000 0.790 58 E HN 0.541 nan 8.360 nan 0.000 0.465 59 E N 0.438 120.759 120.200 0.202 0.000 2.153 59 E HA -0.118 4.232 4.350 0.000 0.000 0.194 59 E C 1.980 178.609 176.600 0.049 0.000 0.988 59 E CA 0.920 57.451 56.400 0.219 0.000 0.811 59 E CB -0.210 29.703 29.700 0.355 0.000 0.746 59 E HN 0.243 nan 8.360 nan 0.000 0.466 60 G N 1.375 110.205 108.800 0.049 0.000 2.479 60 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 60 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 60 G C 1.324 176.128 174.900 -0.160 0.000 1.115 60 G CA 0.468 45.526 45.100 -0.069 0.000 0.757 60 G HN 0.160 nan 8.290 nan 0.000 0.560 61 K N -0.219 120.061 120.400 -0.199 0.000 2.486 61 K HA 0.058 4.378 4.320 0.000 0.000 0.194 61 K C 0.780 177.030 176.600 -0.584 0.000 1.033 61 K CA 0.428 56.489 56.287 -0.377 0.000 1.004 61 K CB 0.117 32.345 32.500 -0.454 0.000 0.798 61 K HN 0.388 nan 8.250 nan 0.000 0.495 62 H N -0.794 118.205 119.070 -0.119 0.000 2.662 62 H HA 0.134 4.690 4.556 0.000 0.000 0.268 62 H C 1.263 176.478 175.328 -0.188 0.000 1.152 62 H CA -0.048 55.929 56.048 -0.117 0.000 1.072 62 H CB 0.684 30.399 29.762 -0.079 0.000 1.660 62 H HN -0.099 nan 8.280 nan 0.000 0.584 63 V N 0.400 120.180 119.914 -0.223 0.000 2.379 63 V HA 0.028 4.148 4.120 0.000 0.000 0.243 63 V C 0.994 176.996 176.094 -0.152 0.000 1.035 63 V CA 1.104 63.223 62.300 -0.302 0.000 1.035 63 V CB 0.359 31.878 31.823 -0.506 0.000 0.673 63 V HN 0.139 nan 8.190 nan 0.000 0.457 64 L N 0.313 121.461 121.223 -0.124 0.000 2.386 64 L HA 0.544 4.884 4.340 0.000 0.000 0.271 64 L C -0.082 176.753 176.870 -0.059 0.000 0.993 64 L CA -0.294 54.500 54.840 -0.076 0.000 0.819 64 L CB 2.264 44.279 42.059 -0.073 0.000 1.294 64 L HN 0.241 nan 8.230 nan 0.000 0.414 65 T N -2.323 112.210 114.554 -0.034 0.000 2.938 65 T HA 0.359 4.709 4.350 0.000 0.000 0.285 65 T C 0.956 175.646 174.700 -0.017 0.000 1.028 65 T CA -0.821 61.266 62.100 -0.022 0.000 1.005 65 T CB 1.514 70.379 68.868 -0.004 0.000 1.157 65 T HN 0.738 nan 8.240 nan 0.000 0.550 66 R N 0.730 121.223 120.500 -0.011 0.000 2.120 66 R HA -0.107 4.233 4.340 0.000 0.000 0.234 66 R C 1.304 177.602 176.300 -0.003 0.000 1.123 66 R CA 1.959 58.056 56.100 -0.005 0.000 0.975 66 R CB -0.869 29.430 30.300 -0.002 0.000 0.866 66 R HN 0.785 nan 8.270 nan 0.000 0.446 67 D N 0.291 120.689 120.400 -0.002 0.000 2.363 67 D HA -0.124 4.516 4.640 0.000 0.000 0.220 67 D C 0.453 176.751 176.300 -0.003 0.000 0.994 67 D CA 0.454 54.453 54.000 -0.001 0.000 0.890 67 D CB -0.133 40.667 40.800 0.000 0.000 0.906 67 D HN 0.282 nan 8.370 nan 0.000 0.530 68 D N 0.815 121.211 120.400 -0.007 0.000 2.277 68 D HA -0.015 4.625 4.640 0.000 0.000 0.208 68 D C 1.209 177.504 176.300 -0.008 0.000 0.962 68 D CA 0.476 54.470 54.000 -0.010 0.000 0.865 68 D CB 0.839 41.628 40.800 -0.018 0.000 0.939 68 D HN 0.302 nan 8.370 nan 0.000 0.510 69 V N -2.686 117.226 119.914 -0.005 0.000 3.046 69 V HA 0.493 4.613 4.120 0.000 0.000 0.316 69 V C 0.196 176.295 176.094 0.008 0.000 1.104 69 V CA -1.227 61.074 62.300 0.001 0.000 1.006 69 V CB 2.044 33.867 31.823 0.001 0.000 1.058 69 V HN -0.225 nan 8.190 nan 0.000 0.440 70 M N 1.503 121.113 119.600 0.016 0.000 2.232 70 M HA 0.264 4.744 4.480 0.000 0.000 0.321 70 M C 0.526 176.837 176.300 0.019 0.000 1.101 70 M CA 0.263 55.573 55.300 0.017 0.000 1.181 70 M CB 0.150 32.764 32.600 0.023 0.000 1.432 70 M HN 0.969 nan 8.290 nan 0.000 0.457 71 E N 0.625 120.833 120.200 0.014 0.000 2.568 71 E HA 0.012 4.362 4.350 0.000 0.000 0.262 71 E C 0.988 177.597 176.600 0.016 0.000 0.961 71 E CA 1.026 57.433 56.400 0.012 0.000 0.945 71 E CB 0.131 29.835 29.700 0.008 0.000 0.924 71 E HN 0.796 nan 8.360 nan 0.000 0.467 72 G N 2.567 111.377 108.800 0.016 0.000 2.234 72 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 72 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 72 G C 0.892 175.814 174.900 0.036 0.000 0.987 72 G CA 0.298 45.409 45.100 0.018 0.000 0.625 72 G HN 0.497 nan 8.290 nan 0.000 0.532 73 V N 1.851 121.796 119.914 0.053 0.000 2.343 73 V HA -0.111 4.009 4.120 0.000 0.000 0.247 73 V C 0.819 176.962 176.094 0.082 0.000 1.051 73 V CA 2.726 65.083 62.300 0.094 0.000 1.036 73 V CB -1.099 30.776 31.823 0.087 0.000 0.654 73 V HN 0.408 nan 8.190 nan 0.000 0.451 74 P HA -0.152 nan 4.420 nan 0.000 0.216 74 P C 1.371 178.693 177.300 0.037 0.000 1.153 74 P CA 1.404 64.521 63.100 0.027 0.000 0.858 74 P CB 0.012 31.719 31.700 0.012 0.000 0.789 75 E N -1.795 118.426 120.200 0.036 0.000 2.371 75 E HA 0.046 4.396 4.350 0.000 0.000 0.194 75 E C 1.897 178.522 176.600 0.040 0.000 1.012 75 E CA 0.652 57.070 56.400 0.030 0.000 0.860 75 E CB -0.681 29.029 29.700 0.017 0.000 0.811 75 E HN 0.248 nan 8.360 nan 0.000 0.502 76 M N -0.102 119.537 119.600 0.064 0.000 2.319 76 M HA 0.018 4.498 4.480 0.000 0.000 0.265 76 M C 0.188 176.586 176.300 0.164 0.000 1.068 76 M CA 0.880 56.226 55.300 0.078 0.000 1.118 76 M CB 0.189 32.843 32.600 0.090 0.000 1.395 76 M HN -0.028 nan 8.290 nan 0.000 0.435 77 I N 1.022 121.690 120.570 0.163 0.000 2.287 77 I HA 0.030 4.200 4.170 0.000 0.000 0.290 77 I C 0.182 176.338 176.117 0.064 0.000 1.069 77 I CA -0.474 60.908 61.300 0.138 0.000 1.237 77 I CB 0.600 38.639 38.000 0.065 0.000 1.418 77 I HN 0.041 nan 8.210 nan 0.000 0.481 78 D N 4.108 124.543 120.400 0.057 0.000 2.162 78 D HA -0.038 4.602 4.640 0.000 0.000 0.203 78 D C 0.165 176.466 176.300 0.003 0.000 0.967 78 D CA 1.333 55.353 54.000 0.034 0.000 0.840 78 D CB 0.208 41.028 40.800 0.035 0.000 0.972 78 D HN 0.730 nan 8.370 nan 0.000 0.482 79 D N -1.707 118.677 120.400 -0.026 0.000 2.692 79 D HA 0.431 5.071 4.640 0.000 0.000 0.290 79 D C -1.139 175.120 176.300 -0.069 0.000 1.281 79 D CA -0.679 53.263 54.000 -0.096 0.000 0.804 79 D CB 1.163 41.820 40.800 -0.237 0.000 1.331 79 D HN -0.160 nan 8.370 nan 0.000 0.432 80 I N 0.050 120.569 120.570 -0.085 0.000 2.499 80 I HA 0.324 4.494 4.170 0.000 0.000 0.288 80 I C -0.988 175.101 176.117 -0.046 0.000 1.048 80 I CA -0.588 60.681 61.300 -0.053 0.000 1.062 80 I CB 1.918 39.891 38.000 -0.045 0.000 1.238 80 I HN 0.266 nan 8.210 nan 0.000 0.426 81 Q N 4.851 124.636 119.800 -0.025 0.000 2.342 81 Q HA 0.883 5.223 4.340 0.000 0.000 0.267 81 Q C -1.065 174.947 176.000 0.020 0.000 1.038 81 Q CA -0.828 54.971 55.803 -0.006 0.000 0.832 81 Q CB 3.018 31.748 28.738 -0.013 0.000 1.323 81 Q HN 0.727 nan 8.270 nan 0.000 0.448 82 A N 2.086 124.932 122.820 0.044 0.000 2.547 82 A HA 0.538 4.858 4.320 0.000 0.000 0.297 82 A C -1.443 176.191 177.584 0.083 0.000 1.056 82 A CA -0.779 51.290 52.037 0.054 0.000 0.688 82 A CB 1.526 20.559 19.000 0.055 0.000 1.282 82 A HN 0.682 nan 8.150 nan 0.000 0.400 83 E N 0.399 120.643 120.200 0.072 0.000 2.183 83 E HA 0.693 5.043 4.350 0.000 0.000 0.271 83 E C -0.400 176.237 176.600 0.060 0.000 0.919 83 E CA -0.701 55.758 56.400 0.098 0.000 0.781 83 E CB 2.311 32.057 29.700 0.077 0.000 1.140 83 E HN 0.996 nan 8.360 nan 0.000 0.402 84 A N 1.702 124.568 122.820 0.077 0.000 2.609 84 A HA 0.509 4.829 4.320 0.000 0.000 0.291 84 A C -0.722 176.842 177.584 -0.032 0.000 1.096 84 A CA -0.800 51.204 52.037 -0.056 0.000 0.684 84 A CB 1.673 20.538 19.000 -0.224 0.000 1.282 84 A HN 0.428 nan 8.150 nan 0.000 0.412 85 T N 2.219 116.719 114.554 -0.089 0.000 2.776 85 T HA 0.440 4.790 4.350 0.000 0.000 0.292 85 T C -0.266 174.360 174.700 -0.122 0.000 0.921 85 T CA 0.689 62.773 62.100 -0.027 0.000 1.038 85 T CB -1.032 67.817 68.868 -0.032 0.000 0.910 85 T HN 0.310 nan 8.240 nan 0.000 0.536 86 F N 3.650 123.589 119.950 -0.018 0.000 2.352 86 F HA 0.297 4.824 4.527 0.000 0.000 0.304 86 F C -0.998 174.791 175.800 -0.019 0.000 1.215 86 F CA -2.113 55.876 58.000 -0.019 0.000 1.121 86 F CB 0.037 39.029 39.000 -0.012 0.000 1.329 86 F HN 0.333 nan 8.300 nan 0.000 0.528 87 P HA -0.130 nan 4.420 nan 0.000 0.220 87 P C 0.157 177.506 177.300 0.082 0.000 1.148 87 P CA 1.407 64.561 63.100 0.090 0.000 0.803 87 P CB -0.049 31.694 31.700 0.072 0.000 0.782 88 D N -1.449 119.017 120.400 0.110 0.000 2.491 88 D HA 0.302 4.942 4.640 0.000 0.000 0.228 88 D C 0.901 177.245 176.300 0.074 0.000 1.183 88 D CA -0.238 53.802 54.000 0.066 0.000 0.827 88 D CB -0.417 40.401 40.800 0.030 0.000 0.989 88 D HN 0.142 nan 8.370 nan 0.000 0.494 89 G N -0.140 108.723 108.800 0.105 0.000 2.566 89 G HA2 -0.151 3.809 3.960 0.000 0.000 0.599 89 G HA3 -0.151 3.809 3.960 0.000 0.000 0.599 89 G C -0.342 174.647 174.900 0.148 0.000 1.292 89 G CA -0.570 44.584 45.100 0.090 0.000 0.922 89 G HN 0.196 nan 8.290 nan 0.000 0.514 90 T N 2.539 117.161 114.554 0.112 0.000 2.902 90 T HA 0.494 4.844 4.350 0.000 0.000 0.301 90 T C 0.278 175.066 174.700 0.147 0.000 1.012 90 T CA 0.256 62.441 62.100 0.143 0.000 1.151 90 T CB 0.628 69.545 68.868 0.082 0.000 0.946 90 T HN 0.601 nan 8.240 nan 0.000 0.542 91 K N 1.855 122.400 120.400 0.242 0.000 2.482 91 K HA 0.516 4.836 4.320 0.000 0.000 0.257 91 K C -1.003 175.689 176.600 0.154 0.000 0.969 91 K CA -1.056 55.280 56.287 0.080 0.000 0.842 91 K CB 2.402 34.745 32.500 -0.262 0.000 1.359 91 K HN 0.389 nan 8.250 nan 0.000 0.441 92 L N 1.045 122.303 121.223 0.058 0.000 2.289 92 L HA 0.440 4.780 4.340 0.000 0.000 0.285 92 L C -1.096 175.818 176.870 0.074 0.000 1.049 92 L CA -0.451 54.436 54.840 0.078 0.000 0.804 92 L CB 1.525 43.608 42.059 0.040 0.000 1.195 92 L HN 0.305 nan 8.230 nan 0.000 0.428 93 V N 4.162 124.146 119.914 0.116 0.000 2.384 93 V HA 0.483 4.603 4.120 0.000 0.000 0.287 93 V C -0.050 176.081 176.094 0.062 0.000 1.020 93 V CA -0.421 61.944 62.300 0.110 0.000 0.850 93 V CB 1.539 33.475 31.823 0.189 0.000 0.987 93 V HN 0.869 nan 8.190 nan 0.000 0.436 94 T N 4.693 119.269 114.554 0.036 0.000 2.772 94 T HA 0.454 4.804 4.350 0.000 0.000 0.288 94 T C -0.263 174.411 174.700 -0.044 0.000 0.994 94 T CA -0.299 61.774 62.100 -0.045 0.000 0.951 94 T CB 1.297 70.116 68.868 -0.081 0.000 0.933 94 T HN 0.333 nan 8.240 nan 0.000 0.447 95 V N 5.016 124.885 119.914 -0.075 0.000 2.333 95 V HA 0.265 4.385 4.120 0.000 0.000 0.274 95 V C -0.090 175.939 176.094 -0.108 0.000 1.028 95 V CA -0.876 61.410 62.300 -0.024 0.000 0.851 95 V CB 0.012 31.834 31.823 -0.001 0.000 1.000 95 V HN 0.846 nan 8.190 nan 0.000 0.456 96 H N 4.528 123.596 119.070 -0.004 0.000 2.646 96 H HA 0.286 4.842 4.556 0.000 0.000 0.325 96 H C 0.752 176.067 175.328 -0.022 0.000 1.075 96 H CA -0.021 56.023 56.048 -0.007 0.000 1.421 96 H CB 0.226 29.985 29.762 -0.004 0.000 1.461 96 H HN 0.655 nan 8.280 nan 0.000 0.525 97 N N 3.707 122.446 118.700 0.065 0.000 2.652 97 N HA -0.148 4.592 4.740 0.000 0.000 0.281 97 N C -1.875 173.624 175.510 -0.017 0.000 1.084 97 N CA 0.364 53.429 53.050 0.025 0.000 0.775 97 N CB -0.314 38.194 38.487 0.036 0.000 0.923 97 N HN 0.622 nan 8.380 nan 0.000 0.558 98 P HA -0.026 nan 4.420 nan 0.000 0.222 98 P C 0.622 177.861 177.300 -0.102 0.000 1.153 98 P CA 1.023 64.073 63.100 -0.083 0.000 0.798 98 P CB 0.550 32.203 31.700 -0.078 0.000 0.796 99 I N 0.064 120.595 120.570 -0.065 0.000 2.382 99 I HA 0.166 4.336 4.170 0.000 0.000 0.286 99 I C 0.438 176.533 176.117 -0.038 0.000 1.002 99 I CA -0.602 60.664 61.300 -0.057 0.000 1.135 99 I CB 1.811 39.786 38.000 -0.042 0.000 1.288 99 I HN -0.186 nan 8.210 nan 0.000 0.448 100 S N 0.000 115.675 115.700 -0.042 0.000 2.498 100 S HA 0.000 4.470 4.470 0.000 0.000 0.327 100 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 100 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517