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 1pnx_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSKR DATA SEQUENCE GGKA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.300 177.300 0.001 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.701 31.700 0.001 0.000 0.726 3 K N 1.804 122.202 120.400 -0.002 0.000 2.436 3 K HA 0.129 4.449 4.320 -0.000 0.000 0.282 3 K C 0.396 177.010 176.600 0.023 0.000 1.044 3 K CA -0.264 56.022 56.287 -0.002 0.000 1.028 3 K CB 0.547 33.040 32.500 -0.012 0.000 0.919 3 K HN 0.260 nan 8.250 nan 0.000 0.474 4 K N 2.497 122.925 120.400 0.047 0.000 2.511 4 K HA -0.018 4.302 4.320 -0.000 0.000 0.280 4 K C -0.873 175.780 176.600 0.087 0.000 1.008 4 K CA 0.183 56.513 56.287 0.072 0.000 1.050 4 K CB 0.446 33.017 32.500 0.118 0.000 0.889 4 K HN 0.239 nan 8.250 nan 0.000 0.484 5 V N 6.552 126.478 119.914 0.020 0.000 2.555 5 V HA 0.504 4.624 4.120 -0.000 0.000 0.302 5 V C -0.196 175.845 176.094 -0.089 0.000 1.038 5 V CA -0.854 61.436 62.300 -0.017 0.000 0.887 5 V CB 1.230 33.043 31.823 -0.016 0.000 0.991 5 V HN 0.654 nan 8.190 nan 0.000 0.434 6 L N 2.925 124.044 121.223 -0.173 0.000 2.327 6 L HA 0.774 5.114 4.340 -0.000 0.000 0.258 6 L C -0.322 176.432 176.870 -0.194 0.000 1.024 6 L CA -0.475 54.225 54.840 -0.233 0.000 0.825 6 L CB 2.865 44.647 42.059 -0.462 0.000 1.386 6 L HN 0.562 nan 8.230 nan 0.000 0.417 7 T N 0.256 114.720 114.554 -0.151 0.000 2.848 7 T HA 0.775 5.125 4.350 -0.000 0.000 0.285 7 T C -0.147 174.493 174.700 -0.100 0.000 0.995 7 T CA -0.569 61.465 62.100 -0.112 0.000 0.970 7 T CB 1.985 70.812 68.868 -0.068 0.000 0.976 7 T HN 0.878 nan 8.240 nan 0.000 0.441 8 G N 0.866 109.608 108.800 -0.095 0.000 2.706 8 G HA2 0.652 4.612 3.960 -0.000 0.000 0.307 8 G HA3 0.652 4.612 3.960 -0.000 0.000 0.307 8 G C -1.702 173.158 174.900 -0.066 0.000 1.307 8 G CA -0.584 44.472 45.100 -0.073 0.000 0.790 8 G HN 0.712 nan 8.290 nan 0.000 0.503 9 V N -0.252 119.623 119.914 -0.066 0.000 2.815 9 V HA 0.553 4.673 4.120 -0.000 0.000 0.314 9 V C 0.032 176.079 176.094 -0.079 0.000 1.064 9 V CA -0.840 61.426 62.300 -0.058 0.000 0.952 9 V CB 1.857 33.652 31.823 -0.047 0.000 1.020 9 V HN 0.567 nan 8.190 nan 0.000 0.439 10 V N 4.141 124.024 119.914 -0.051 0.000 2.387 10 V HA 0.080 4.200 4.120 -0.000 0.000 0.260 10 V C 1.011 177.066 176.094 -0.064 0.000 1.054 10 V CA 0.358 62.629 62.300 -0.048 0.000 0.967 10 V CB 1.064 32.889 31.823 0.004 0.000 1.036 10 V HN 0.845 nan 8.190 nan 0.000 0.481 11 V N 1.812 121.642 119.914 -0.140 0.000 3.647 11 V HA 0.373 4.493 4.120 -0.000 0.000 0.279 11 V C 0.672 176.735 176.094 -0.051 0.000 1.314 11 V CA 0.654 62.855 62.300 -0.165 0.000 1.125 11 V CB 0.505 31.975 31.823 -0.588 0.000 0.907 11 V HN 0.689 nan 8.190 nan 0.000 0.434 12 S N -0.087 115.592 115.700 -0.035 0.000 2.603 12 S HA 0.480 4.950 4.470 -0.000 0.000 0.274 12 S C -0.873 173.741 174.600 0.023 0.000 1.168 12 S CA -0.190 58.019 58.200 0.016 0.000 0.963 12 S CB 1.939 65.154 63.200 0.026 0.000 1.078 12 S HN 0.392 nan 8.310 nan 0.000 0.477 13 D N 2.927 123.347 120.400 0.034 0.000 2.571 13 D HA 0.297 4.937 4.640 -0.000 0.000 0.239 13 D C 0.739 177.062 176.300 0.037 0.000 1.267 13 D CA -0.047 53.976 54.000 0.038 0.000 0.823 13 D CB 0.346 41.169 40.800 0.038 0.000 1.056 13 D HN 0.599 nan 8.370 nan 0.000 0.494 14 K N -0.389 120.034 120.400 0.038 0.000 2.525 14 K HA 0.137 4.457 4.320 -0.000 0.000 0.192 14 K C 0.797 177.418 176.600 0.036 0.000 1.029 14 K CA 0.469 56.778 56.287 0.036 0.000 1.029 14 K CB 0.424 32.947 32.500 0.038 0.000 0.814 14 K HN 0.229 nan 8.250 nan 0.000 0.503 15 M N 0.209 119.834 119.600 0.041 0.000 2.762 15 M HA 0.197 4.677 4.480 -0.000 0.000 0.306 15 M C -0.483 175.846 176.300 0.048 0.000 1.223 15 M CA -0.739 54.588 55.300 0.044 0.000 0.896 15 M CB 1.879 34.510 32.600 0.051 0.000 1.684 15 M HN -0.145 nan 8.290 nan 0.000 0.491 16 Q N 0.933 120.763 119.800 0.051 0.000 2.288 16 Q HA 0.215 4.555 4.340 -0.000 0.000 0.258 16 Q C -0.438 175.608 176.000 0.076 0.000 0.957 16 Q CA -0.129 55.706 55.803 0.053 0.000 0.919 16 Q CB 0.694 29.461 28.738 0.048 0.000 1.185 16 Q HN 0.491 nan 8.270 nan 0.000 0.408 17 K N -0.017 120.422 120.400 0.064 0.000 3.104 17 K HA -0.203 4.117 4.320 -0.000 0.000 0.285 17 K C -0.670 175.998 176.600 0.114 0.000 1.136 17 K CA 1.097 57.422 56.287 0.062 0.000 0.842 17 K CB -1.561 31.010 32.500 0.119 0.000 1.217 17 K HN 0.664 nan 8.250 nan 0.000 0.467 18 T N -0.280 114.339 114.554 0.107 0.000 2.909 18 T HA 0.619 4.969 4.350 -0.000 0.000 0.299 18 T C -0.326 174.422 174.700 0.080 0.000 1.073 18 T CA -0.569 61.603 62.100 0.121 0.000 0.999 18 T CB 2.614 71.554 68.868 0.119 0.000 1.098 18 T HN 0.132 nan 8.240 nan 0.000 0.477 19 V N -1.081 118.875 119.914 0.070 0.000 3.078 19 V HA 0.834 4.954 4.120 -0.000 0.000 0.311 19 V C -0.561 175.549 176.094 0.026 0.000 1.138 19 V CA -0.967 61.359 62.300 0.043 0.000 1.007 19 V CB 1.977 33.824 31.823 0.039 0.000 1.045 19 V HN 0.852 nan 8.190 nan 0.000 0.432 20 T N 2.575 117.128 114.554 -0.001 0.000 2.781 20 T HA 0.577 4.927 4.350 -0.000 0.000 0.305 20 T C -0.218 174.439 174.700 -0.072 0.000 1.001 20 T CA -0.216 61.865 62.100 -0.031 0.000 0.950 20 T CB 0.902 69.735 68.868 -0.060 0.000 0.955 20 T HN 0.681 nan 8.240 nan 0.000 0.471 21 V N 4.867 124.755 119.914 -0.044 0.000 2.439 21 V HA 0.359 4.479 4.120 -0.000 0.000 0.282 21 V C -0.017 176.045 176.094 -0.052 0.000 1.039 21 V CA -0.894 61.368 62.300 -0.064 0.000 0.913 21 V CB 1.405 33.185 31.823 -0.071 0.000 0.983 21 V HN 0.656 nan 8.190 nan 0.000 0.460 22 L N 7.416 128.574 121.223 -0.109 0.000 2.314 22 L HA 0.464 4.804 4.340 -0.000 0.000 0.275 22 L C -0.174 176.676 176.870 -0.033 0.000 1.068 22 L CA 0.195 54.970 54.840 -0.108 0.000 0.894 22 L CB 0.913 42.834 42.059 -0.231 0.000 1.275 22 L HN 0.441 nan 8.230 nan 0.000 0.432 23 V N 4.533 124.475 119.914 0.046 0.000 2.470 23 V HA 0.209 4.329 4.120 -0.000 0.000 0.276 23 V C 0.660 176.785 176.094 0.052 0.000 1.040 23 V CA -0.327 61.998 62.300 0.041 0.000 1.008 23 V CB 0.800 32.667 31.823 0.074 0.000 0.990 23 V HN 0.701 nan 8.190 nan 0.000 0.477 24 E N 4.379 124.595 120.200 0.026 0.000 2.283 24 E HA 0.641 4.991 4.350 -0.000 0.000 0.271 24 E C -0.137 176.496 176.600 0.054 0.000 1.031 24 E CA -0.715 55.709 56.400 0.040 0.000 0.868 24 E CB 1.248 30.963 29.700 0.025 0.000 1.094 24 E HN 0.652 nan 8.360 nan 0.000 0.401 25 R N 1.675 122.224 120.500 0.081 0.000 2.707 25 R HA 0.293 4.633 4.340 -0.000 0.000 0.272 25 R C -1.359 175.024 176.300 0.138 0.000 1.011 25 R CA -0.442 55.728 56.100 0.118 0.000 0.893 25 R CB 1.380 31.776 30.300 0.159 0.000 1.233 25 R HN 0.532 nan 8.270 nan 0.000 0.464 26 Q N 2.292 122.188 119.800 0.159 0.000 2.484 26 Q HA 0.641 4.981 4.340 -0.000 0.000 0.285 26 Q C -1.343 174.807 176.000 0.250 0.000 1.097 26 Q CA -0.910 54.946 55.803 0.088 0.000 0.802 26 Q CB 2.850 31.600 28.738 0.021 0.000 1.444 26 Q HN 0.582 nan 8.270 nan 0.000 0.429 27 F N -2.668 117.298 119.950 0.027 0.000 2.919 27 F HA 0.422 4.949 4.527 -0.000 0.000 0.330 27 F C -3.244 172.580 175.800 0.039 0.000 1.136 27 F CA -1.847 56.167 58.000 0.024 0.000 0.901 27 F CB 0.427 39.434 39.000 0.011 0.000 1.321 27 F HN 0.215 nan 8.300 nan 0.000 0.449 28 P HA 0.114 nan 4.420 nan 0.000 0.287 28 P C -0.789 176.707 177.300 0.326 0.000 1.281 28 P CA 0.177 63.391 63.100 0.189 0.000 0.781 28 P CB 0.964 32.758 31.700 0.157 0.000 0.903 29 H N 6.900 126.040 119.070 0.117 0.000 3.070 29 H HA -0.006 4.550 4.556 -0.000 0.000 0.313 29 H C -1.032 174.364 175.328 0.113 0.000 0.997 29 H CA -0.709 55.438 56.048 0.166 0.000 1.438 29 H CB 0.645 30.473 29.762 0.109 0.000 1.455 29 H HN 0.313 nan 8.280 nan 0.000 0.575 30 P HA -0.194 nan 4.420 nan 0.000 0.218 30 P C 1.307 178.622 177.300 0.025 0.000 1.146 30 P CA 0.944 64.032 63.100 -0.019 0.000 0.813 30 P CB 0.479 32.106 31.700 -0.120 0.000 0.778 31 L N -2.754 118.547 121.223 0.130 0.000 2.624 31 L HA 0.240 4.580 4.340 -0.000 0.000 0.222 31 L C 2.027 178.762 176.870 -0.224 0.000 1.046 31 L CA 0.825 55.576 54.840 -0.149 0.000 0.872 31 L CB -0.588 41.201 42.059 -0.451 0.000 1.190 31 L HN -0.244 nan 8.230 nan 0.000 0.487 32 Y N -0.503 119.880 120.300 0.139 0.000 2.457 32 Y HA 0.384 4.934 4.550 -0.000 0.000 0.263 32 Y C 1.957 177.853 175.900 -0.007 0.000 1.164 32 Y CA 0.141 58.186 58.100 -0.091 0.000 1.274 32 Y CB 0.164 38.392 38.460 -0.386 0.000 1.097 32 Y HN 0.271 nan 8.280 nan 0.000 0.523 33 G N 1.341 110.253 108.800 0.186 0.000 2.542 33 G HA2 -0.479 3.481 3.960 -0.000 0.000 0.251 33 G HA3 -0.479 3.481 3.960 -0.000 0.000 0.251 33 G C 0.671 175.641 174.900 0.116 0.000 1.016 33 G CA 1.037 46.223 45.100 0.144 0.000 0.646 33 G HN 0.506 nan 8.290 nan 0.000 0.553 34 K N 0.644 121.100 120.400 0.093 0.000 2.440 34 K HA 0.418 4.738 4.320 -0.000 0.000 0.270 34 K C 0.167 176.779 176.600 0.019 0.000 0.980 34 K CA -0.141 56.170 56.287 0.041 0.000 0.953 34 K CB 0.914 33.419 32.500 0.010 0.000 0.925 34 K HN 0.258 nan 8.250 nan 0.000 0.497 35 V N 5.528 125.429 119.914 -0.021 0.000 2.415 35 V HA 0.128 4.248 4.120 -0.000 0.000 0.267 35 V C 0.586 176.589 176.094 -0.153 0.000 1.042 35 V CA -0.337 61.913 62.300 -0.083 0.000 1.000 35 V CB -0.799 30.994 31.823 -0.051 0.000 1.015 35 V HN 0.773 nan 8.190 nan 0.000 0.478 36 I N 2.503 122.880 120.570 -0.321 0.000 2.918 36 I HA 0.687 4.857 4.170 -0.000 0.000 0.316 36 I C -0.253 175.620 176.117 -0.407 0.000 1.001 36 I CA -0.864 60.241 61.300 -0.325 0.000 1.142 36 I CB 1.655 39.459 38.000 -0.326 0.000 1.356 36 I HN 0.510 nan 8.210 nan 0.000 0.524 37 K N 3.427 123.690 120.400 -0.229 0.000 2.668 37 K HA 0.454 4.774 4.320 -0.000 0.000 0.246 37 K C -1.205 175.380 176.600 -0.025 0.000 0.976 37 K CA -0.590 55.622 56.287 -0.125 0.000 0.902 37 K CB 1.832 34.296 32.500 -0.059 0.000 1.172 37 K HN 0.804 nan 8.250 nan 0.000 0.452 38 R N 0.577 121.110 120.500 0.055 0.000 2.719 38 R HA 0.527 4.867 4.340 -0.000 0.000 0.233 38 R C -0.891 175.471 176.300 0.102 0.000 1.257 38 R CA -0.097 56.071 56.100 0.113 0.000 1.109 38 R CB 1.442 31.868 30.300 0.210 0.000 1.447 38 R HN 0.781 nan 8.270 nan 0.000 0.537 39 S N -0.559 115.195 115.700 0.090 0.000 2.552 39 S HA 0.483 4.953 4.470 -0.000 0.000 0.272 39 S C -1.605 173.017 174.600 0.037 0.000 1.150 39 S CA -1.065 57.176 58.200 0.068 0.000 0.849 39 S CB 1.709 64.943 63.200 0.056 0.000 1.113 39 S HN 0.537 nan 8.310 nan 0.000 0.458 40 K N 0.795 121.200 120.400 0.008 0.000 2.469 40 K HA 0.523 4.843 4.320 -0.000 0.000 0.254 40 K C -1.569 174.920 176.600 -0.185 0.000 0.939 40 K CA -0.750 55.468 56.287 -0.115 0.000 0.812 40 K CB 1.723 34.106 32.500 -0.195 0.000 1.301 40 K HN 0.719 nan 8.250 nan 0.000 0.433 41 K N 2.789 123.029 120.400 -0.267 0.000 2.185 41 K HA 0.287 4.607 4.320 -0.000 0.000 0.269 41 K C -1.331 175.053 176.600 -0.360 0.000 0.987 41 K CA -0.639 55.518 56.287 -0.218 0.000 0.865 41 K CB 1.006 33.419 32.500 -0.146 0.000 1.090 41 K HN 0.373 nan 8.250 nan 0.000 0.450 42 Y N 1.733 121.971 120.300 -0.104 0.000 2.429 42 Y HA 0.332 4.882 4.550 -0.000 0.000 0.342 42 Y C 0.001 175.883 175.900 -0.029 0.000 1.004 42 Y CA -0.990 57.066 58.100 -0.074 0.000 1.075 42 Y CB 1.294 39.620 38.460 -0.223 0.000 1.214 42 Y HN 0.236 nan 8.280 nan 0.000 0.455 43 L N 3.737 125.065 121.223 0.175 0.000 2.260 43 L HA 0.687 5.027 4.340 -0.000 0.000 0.289 43 L C 0.008 176.986 176.870 0.180 0.000 1.057 43 L CA -0.650 54.268 54.840 0.130 0.000 0.811 43 L CB 0.634 42.754 42.059 0.101 0.000 1.184 43 L HN 0.731 nan 8.230 nan 0.000 0.429 44 A N 2.219 125.120 122.820 0.135 0.000 2.325 44 A HA 0.463 4.783 4.320 -0.000 0.000 0.333 44 A C -0.895 176.785 177.584 0.159 0.000 1.155 44 A CA -0.578 51.546 52.037 0.146 0.000 0.814 44 A CB 0.786 19.818 19.000 0.052 0.000 1.206 44 A HN 0.709 nan 8.150 nan 0.000 0.482 45 H N 0.892 119.993 119.070 0.053 0.000 2.819 45 H HA 0.402 4.958 4.556 -0.000 0.000 0.303 45 H C -1.148 174.212 175.328 0.054 0.000 1.058 45 H CA 0.222 56.298 56.048 0.048 0.000 1.471 45 H CB 0.773 30.560 29.762 0.041 0.000 1.480 45 H HN 0.526 nan 8.280 nan 0.000 0.517 46 D N 6.546 126.836 120.400 -0.184 0.000 2.441 46 D HA 0.229 4.869 4.640 -0.000 0.000 0.287 46 D C -2.062 174.098 176.300 -0.233 0.000 1.198 46 D CA -2.308 51.627 54.000 -0.108 0.000 0.894 46 D CB 1.083 41.939 40.800 0.094 0.000 1.070 46 D HN 0.344 nan 8.370 nan 0.000 0.499 47 P HA -0.133 nan 4.420 nan 0.000 0.213 47 P C 0.730 177.974 177.300 -0.095 0.000 1.170 47 P CA 1.225 64.161 63.100 -0.273 0.000 0.902 47 P CB 0.280 31.848 31.700 -0.221 0.000 0.789 48 E N -0.526 119.634 120.200 -0.066 0.000 2.515 48 E HA -0.140 4.210 4.350 -0.000 0.000 0.201 48 E C 0.201 176.771 176.600 -0.050 0.000 1.071 48 E CA 0.280 56.650 56.400 -0.050 0.000 0.880 48 E CB -0.480 29.184 29.700 -0.061 0.000 0.828 48 E HN 0.230 nan 8.360 nan 0.000 0.540 49 E N -0.435 119.745 120.200 -0.032 0.000 2.883 49 E HA -0.318 4.032 4.350 -0.000 0.000 0.271 49 E C 0.917 177.490 176.600 -0.045 0.000 1.049 49 E CA 1.063 57.455 56.400 -0.013 0.000 0.817 49 E CB -1.162 28.530 29.700 -0.012 0.000 1.407 49 E HN 0.375 nan 8.360 nan 0.000 0.434 50 K N -0.169 120.165 120.400 -0.111 0.000 1.969 50 K HA -0.129 4.191 4.320 -0.000 0.000 0.216 50 K C 0.506 176.905 176.600 -0.335 0.000 1.048 50 K CA 1.396 57.501 56.287 -0.303 0.000 0.948 50 K CB -0.106 32.056 32.500 -0.564 0.000 0.726 50 K HN 0.068 nan 8.250 nan 0.000 0.442 51 Y N 2.084 122.369 120.300 -0.025 0.000 2.717 51 Y HA -0.025 4.525 4.550 -0.000 0.000 0.330 51 Y C 0.276 176.167 175.900 -0.015 0.000 1.217 51 Y CA 0.312 58.400 58.100 -0.019 0.000 1.506 51 Y CB 0.305 38.753 38.460 -0.020 0.000 1.268 51 Y HN 0.034 nan 8.280 nan 0.000 0.561 52 K N 2.308 122.759 120.400 0.086 0.000 2.238 52 K HA 0.415 4.735 4.320 -0.000 0.000 0.239 52 K C -1.115 175.518 176.600 0.056 0.000 0.987 52 K CA -1.487 54.830 56.287 0.051 0.000 0.857 52 K CB 1.625 34.134 32.500 0.014 0.000 1.154 52 K HN 0.358 nan 8.250 nan 0.000 0.439 53 L N 1.811 123.057 121.223 0.039 0.000 2.700 53 L HA 0.030 4.370 4.340 -0.000 0.000 0.272 53 L C 0.913 177.800 176.870 0.028 0.000 1.176 53 L CA 1.875 56.734 54.840 0.032 0.000 0.961 53 L CB -0.730 41.347 42.059 0.030 0.000 1.249 53 L HN 1.000 nan 8.230 nan 0.000 0.487 54 G N 2.517 111.332 108.800 0.025 0.000 2.255 54 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.196 54 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.196 54 G C 0.157 175.071 174.900 0.024 0.000 0.998 54 G CA -0.095 45.018 45.100 0.021 0.000 0.656 54 G HN 0.564 nan 8.290 nan 0.000 0.490 55 D N 0.718 121.142 120.400 0.039 0.000 2.382 55 D HA 0.433 5.073 4.640 -0.000 0.000 0.245 55 D C 0.342 176.661 176.300 0.032 0.000 1.120 55 D CA 0.217 54.251 54.000 0.056 0.000 0.890 55 D CB 2.074 42.949 40.800 0.123 0.000 1.201 55 D HN 0.083 nan 8.370 nan 0.000 0.433 56 V N 2.868 122.799 119.914 0.027 0.000 2.407 56 V HA 0.319 4.439 4.120 -0.000 0.000 0.278 56 V C 0.453 176.544 176.094 -0.004 0.000 1.037 56 V CA -0.439 61.861 62.300 -0.001 0.000 0.900 56 V CB 1.433 33.255 31.823 -0.001 0.000 0.983 56 V HN 0.378 nan 8.190 nan 0.000 0.459 57 V N 2.192 122.074 119.914 -0.053 0.000 3.141 57 V HA 0.702 4.822 4.120 -0.000 0.000 0.312 57 V C -0.630 175.392 176.094 -0.119 0.000 1.157 57 V CA -0.924 61.315 62.300 -0.101 0.000 1.041 57 V CB 2.364 34.046 31.823 -0.235 0.000 1.071 57 V HN 0.764 nan 8.190 nan 0.000 0.441 58 E N 1.954 122.079 120.200 -0.125 0.000 2.133 58 E HA 0.508 4.858 4.350 -0.000 0.000 0.274 58 E C -1.202 175.314 176.600 -0.141 0.000 0.930 58 E CA -0.750 55.582 56.400 -0.114 0.000 0.770 58 E CB 1.971 31.631 29.700 -0.068 0.000 1.104 58 E HN 0.495 nan 8.360 nan 0.000 0.403 59 I N 3.350 123.820 120.570 -0.167 0.000 2.488 59 I HA 0.348 4.518 4.170 -0.000 0.000 0.299 59 I C 0.086 176.188 176.117 -0.025 0.000 0.984 59 I CA -0.717 60.493 61.300 -0.151 0.000 1.250 59 I CB 1.170 38.946 38.000 -0.374 0.000 1.389 59 I HN 0.486 nan 8.210 nan 0.000 0.488 60 I N 4.296 124.955 120.570 0.147 0.000 2.533 60 I HA 0.212 4.382 4.170 -0.000 0.000 0.290 60 I C 0.101 176.373 176.117 0.257 0.000 1.056 60 I CA -0.653 60.751 61.300 0.173 0.000 1.057 60 I CB 1.854 39.889 38.000 0.059 0.000 1.240 60 I HN 0.664 nan 8.210 nan 0.000 0.423 61 E N 4.831 125.123 120.200 0.154 0.000 2.480 61 E HA 0.163 4.513 4.350 -0.000 0.000 0.258 61 E C -0.923 175.539 176.600 -0.230 0.000 0.984 61 E CA 0.381 56.615 56.400 -0.277 0.000 0.930 61 E CB 0.638 30.250 29.700 -0.147 0.000 0.936 61 E HN 0.592 nan 8.360 nan 0.000 0.466 62 S N 3.784 119.277 115.700 -0.344 0.000 2.811 62 S HA 0.424 4.894 4.470 -0.000 0.000 0.311 62 S C -0.614 173.876 174.600 -0.183 0.000 1.152 62 S CA -0.978 57.113 58.200 -0.181 0.000 0.864 62 S CB 1.290 64.429 63.200 -0.102 0.000 1.226 62 S HN 0.585 nan 8.310 nan 0.000 0.541 63 R N 1.383 121.814 120.500 -0.115 0.000 2.441 63 R HA 0.301 4.641 4.340 -0.000 0.000 0.284 63 R C -2.797 173.440 176.300 -0.106 0.000 1.070 63 R CA -1.481 54.560 56.100 -0.099 0.000 1.047 63 R CB -0.149 30.111 30.300 -0.067 0.000 1.016 63 R HN 0.269 nan 8.270 nan 0.000 0.477 64 P HA -0.076 nan 4.420 nan 0.000 0.263 64 P C -0.024 177.219 177.300 -0.094 0.000 1.168 64 P CA 0.560 63.606 63.100 -0.090 0.000 0.759 64 P CB 0.400 32.059 31.700 -0.068 0.000 0.782 65 I N 0.123 120.629 120.570 -0.107 0.000 3.883 65 I HA 0.045 4.215 4.170 -0.000 0.000 0.305 65 I C 0.938 176.984 176.117 -0.118 0.000 1.247 65 I CA 0.516 61.720 61.300 -0.160 0.000 1.350 65 I CB 0.306 38.145 38.000 -0.268 0.000 1.194 65 I HN 0.425 nan 8.210 nan 0.000 0.441 66 S N -0.111 115.546 115.700 -0.073 0.000 2.727 66 S HA 0.335 4.805 4.470 -0.000 0.000 0.278 66 S C -0.826 173.761 174.600 -0.022 0.000 1.186 66 S CA -0.946 57.229 58.200 -0.041 0.000 0.836 66 S CB 1.784 64.967 63.200 -0.028 0.000 1.186 66 S HN 0.062 nan 8.310 nan 0.000 0.499 67 K N 0.641 121.035 120.400 -0.010 0.000 2.350 67 K HA 0.307 4.627 4.320 -0.000 0.000 0.279 67 K C 0.146 176.752 176.600 0.011 0.000 1.027 67 K CA 0.061 56.346 56.287 -0.002 0.000 0.969 67 K CB 0.243 32.744 32.500 0.001 0.000 0.954 67 K HN 0.867 nan 8.250 nan 0.000 0.474 68 R N 2.735 123.246 120.500 0.018 0.000 3.084 68 R HA -0.189 4.151 4.340 -0.000 0.000 0.258 68 R C -1.646 174.688 176.300 0.056 0.000 0.914 68 R CA 1.490 57.612 56.100 0.037 0.000 0.646 68 R CB -1.336 28.981 30.300 0.027 0.000 1.330 68 R HN 0.821 nan 8.270 nan 0.000 0.465 69 K N 1.640 122.080 120.400 0.065 0.000 2.222 69 K HA 0.123 4.443 4.320 -0.000 0.000 0.369 69 K C -1.176 175.440 176.600 0.028 0.000 1.625 69 K CA -0.665 55.673 56.287 0.084 0.000 1.097 69 K CB 0.368 32.895 32.500 0.046 0.000 1.406 69 K HN 0.316 nan 8.250 nan 0.000 0.474 70 R N 2.477 122.996 120.500 0.032 0.000 2.668 70 R HA 0.383 4.723 4.340 -0.000 0.000 0.435 70 R C -1.448 174.541 176.300 -0.520 0.000 1.059 70 R CA -0.115 55.854 56.100 -0.218 0.000 1.073 70 R CB 0.315 30.434 30.300 -0.301 0.000 1.401 70 R HN 0.238 nan 8.270 nan 0.000 0.590 71 F N -0.770 119.195 119.950 0.025 0.000 2.608 71 F HA 0.548 5.075 4.527 -0.000 0.000 0.309 71 F C 0.079 175.889 175.800 0.016 0.000 1.103 71 F CA -0.832 57.166 58.000 -0.004 0.000 0.954 71 F CB 1.881 40.860 39.000 -0.036 0.000 1.267 71 F HN -0.292 nan 8.300 nan 0.000 0.444 72 R N 1.143 121.755 120.500 0.187 0.000 2.670 72 R HA 0.653 4.993 4.340 -0.000 0.000 0.289 72 R C -1.431 174.886 176.300 0.028 0.000 0.965 72 R CA -1.195 54.977 56.100 0.120 0.000 0.899 72 R CB 2.366 32.728 30.300 0.103 0.000 1.173 72 R HN 0.365 nan 8.270 nan 0.000 0.456 73 V N 4.990 124.860 119.914 -0.074 0.000 2.400 73 V HA -0.058 4.062 4.120 -0.000 0.000 0.263 73 V C 1.817 177.805 176.094 -0.175 0.000 1.026 73 V CA 0.441 62.577 62.300 -0.273 0.000 1.077 73 V CB 0.068 31.461 31.823 -0.716 0.000 1.054 73 V HN 0.786 nan 8.190 nan 0.000 0.477 74 L N 5.481 126.639 121.223 -0.108 0.000 1.976 74 L HA -0.031 4.309 4.340 -0.000 0.000 0.209 74 L C 1.339 178.203 176.870 -0.011 0.000 1.071 74 L CA 1.786 56.604 54.840 -0.036 0.000 0.746 74 L CB 0.105 42.149 42.059 -0.026 0.000 0.890 74 L HN 0.854 nan 8.230 nan 0.000 0.432 75 R N -1.901 118.574 120.500 -0.043 0.000 2.752 75 R HA 0.327 4.667 4.340 -0.000 0.000 0.277 75 R C -1.607 174.737 176.300 0.074 0.000 1.024 75 R CA -0.898 55.241 56.100 0.066 0.000 0.866 75 R CB 0.938 31.275 30.300 0.061 0.000 1.278 75 R HN 0.023 nan 8.270 nan 0.000 0.473 76 L N 2.038 123.380 121.223 0.199 0.000 2.289 76 L HA 0.363 4.703 4.340 -0.000 0.000 0.285 76 L C -0.001 176.915 176.870 0.077 0.000 1.049 76 L CA -0.516 54.431 54.840 0.178 0.000 0.804 76 L CB 1.789 43.985 42.059 0.227 0.000 1.195 76 L HN 0.670 nan 8.230 nan 0.000 0.428 77 V N 3.427 123.368 119.914 0.045 0.000 2.672 77 V HA 0.103 4.223 4.120 -0.000 0.000 0.242 77 V C -0.026 176.081 176.094 0.022 0.000 1.059 77 V CA 0.777 63.091 62.300 0.022 0.000 1.081 77 V CB -0.071 31.755 31.823 0.004 0.000 0.752 77 V HN 0.921 nan 8.190 nan 0.000 0.472 78 E N -0.946 119.270 120.200 0.027 0.000 2.397 78 E HA 0.403 4.753 4.350 -0.000 0.000 0.293 78 E C -0.779 175.838 176.600 0.027 0.000 0.930 78 E CA -0.254 56.159 56.400 0.021 0.000 0.793 78 E CB 1.357 31.064 29.700 0.013 0.000 1.259 78 E HN -0.025 nan 8.360 nan 0.000 0.406 79 S N 2.279 117.994 115.700 0.025 0.000 2.634 79 S HA 0.591 5.061 4.470 -0.000 0.000 0.261 79 S C 0.737 175.348 174.600 0.018 0.000 1.271 79 S CA 0.522 58.737 58.200 0.025 0.000 0.985 79 S CB 0.336 63.545 63.200 0.014 0.000 0.968 79 S HN 1.326 nan 8.310 nan 0.000 0.568 80 G N 1.623 110.434 108.800 0.018 0.000 2.870 80 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.343 80 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.343 80 G C -0.205 174.703 174.900 0.013 0.000 0.114 80 G CA 0.820 45.929 45.100 0.014 0.000 1.244 80 G HN 1.260 nan 8.290 nan 0.000 0.569 81 R N 1.394 121.902 120.500 0.014 0.000 2.446 81 R HA 0.067 4.407 4.340 -0.000 0.000 0.194 81 R C 0.695 177.004 176.300 0.015 0.000 1.204 81 R CA -0.730 55.378 56.100 0.013 0.000 0.763 81 R CB -0.916 29.391 30.300 0.011 0.000 1.430 81 R HN 0.307 nan 8.270 nan 0.000 0.339 82 M N 1.157 120.767 119.600 0.017 0.000 2.549 82 M HA -0.091 4.389 4.480 -0.000 0.000 0.260 82 M C 1.378 177.692 176.300 0.024 0.000 1.076 82 M CA 1.354 56.668 55.300 0.022 0.000 1.090 82 M CB -0.810 31.802 32.600 0.021 0.000 1.418 82 M HN 0.648 nan 8.290 nan 0.000 0.486 83 D N 0.787 121.198 120.400 0.019 0.000 2.228 83 D HA -0.211 4.429 4.640 -0.000 0.000 0.203 83 D C 1.891 178.206 176.300 0.024 0.000 0.988 83 D CA 1.254 55.265 54.000 0.018 0.000 0.864 83 D CB -0.549 40.259 40.800 0.014 0.000 0.928 83 D HN 0.388 nan 8.370 nan 0.000 0.469 84 L N 0.161 121.399 121.223 0.027 0.000 2.145 84 L HA -0.059 4.281 4.340 -0.000 0.000 0.201 84 L C 2.902 179.808 176.870 0.060 0.000 1.075 84 L CA 0.291 55.151 54.840 0.034 0.000 0.773 84 L CB -0.244 41.826 42.059 0.019 0.000 0.936 84 L HN -0.100 nan 8.230 nan 0.000 0.451 85 V N -0.017 119.932 119.914 0.058 0.000 2.380 85 V HA -0.284 3.836 4.120 -0.000 0.000 0.251 85 V C 2.570 178.737 176.094 0.121 0.000 1.063 85 V CA 1.611 63.971 62.300 0.100 0.000 1.055 85 V CB -0.542 31.324 31.823 0.072 0.000 0.657 85 V HN 0.425 nan 8.190 nan 0.000 0.455 86 E N 0.518 120.757 120.200 0.065 0.000 2.033 86 E HA -0.244 4.106 4.350 -0.000 0.000 0.199 86 E C 2.211 178.828 176.600 0.029 0.000 1.011 86 E CA 1.550 57.973 56.400 0.037 0.000 0.815 86 E CB -0.413 29.300 29.700 0.022 0.000 0.755 86 E HN 0.610 nan 8.360 nan 0.000 0.451 87 K N -0.099 120.327 120.400 0.042 0.000 2.015 87 K HA -0.243 4.077 4.320 -0.000 0.000 0.216 87 K C 2.292 178.909 176.600 0.029 0.000 1.052 87 K CA 1.901 58.208 56.287 0.034 0.000 0.937 87 K CB -0.627 31.903 32.500 0.050 0.000 0.719 87 K HN 0.128 nan 8.250 nan 0.000 0.446 88 Y N 1.842 122.117 120.300 -0.041 0.000 2.102 88 Y HA -0.268 4.282 4.550 -0.000 0.000 0.280 88 Y C 1.860 177.705 175.900 -0.091 0.000 1.178 88 Y CA 1.602 59.663 58.100 -0.064 0.000 1.146 88 Y CB -0.399 38.032 38.460 -0.048 0.000 0.968 88 Y HN 0.001 nan 8.280 nan 0.000 0.504 89 L N -0.560 120.534 121.223 -0.216 0.000 2.027 89 L HA -0.214 4.126 4.340 -0.000 0.000 0.206 89 L C 2.549 179.266 176.870 -0.254 0.000 1.074 89 L CA 1.455 56.119 54.840 -0.294 0.000 0.745 89 L CB -0.584 41.424 42.059 -0.084 0.000 0.898 89 L HN 0.252 nan 8.230 nan 0.000 0.433 90 I N -0.474 120.008 120.570 -0.146 0.000 2.264 90 I HA -0.326 3.844 4.170 -0.000 0.000 0.248 90 I C 2.845 178.876 176.117 -0.143 0.000 1.111 90 I CA 1.250 62.486 61.300 -0.107 0.000 1.382 90 I CB -0.298 37.670 38.000 -0.053 0.000 1.060 90 I HN 0.259 nan 8.210 nan 0.000 0.418 91 R N 0.663 121.041 120.500 -0.203 0.000 2.092 91 R HA -0.146 4.194 4.340 -0.000 0.000 0.231 91 R C 2.492 178.493 176.300 -0.499 0.000 1.119 91 R CA 1.028 56.986 56.100 -0.236 0.000 0.970 91 R CB -0.136 30.038 30.300 -0.210 0.000 0.864 91 R HN 0.240 nan 8.270 nan 0.000 0.440 92 R N 0.385 120.508 120.500 -0.628 0.000 2.115 92 R HA -0.156 4.184 4.340 -0.000 0.000 0.230 92 R C 2.045 178.137 176.300 -0.347 0.000 1.111 92 R CA 1.584 57.252 56.100 -0.719 0.000 0.976 92 R CB -0.049 29.872 30.300 -0.633 0.000 0.870 92 R HN 0.301 nan 8.270 nan 0.000 0.445 93 Q N 0.071 119.742 119.800 -0.215 0.000 2.119 93 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 93 Q C 1.468 177.471 176.000 0.005 0.000 0.972 93 Q CA 1.506 57.260 55.803 -0.082 0.000 0.847 93 Q CB 0.121 28.816 28.738 -0.072 0.000 0.903 93 Q HN 0.370 nan 8.270 nan 0.000 0.433 94 N N -0.525 118.201 118.700 0.044 0.000 2.244 94 N HA -0.156 4.584 4.740 -0.000 0.000 0.183 94 N C 1.288 176.934 175.510 0.226 0.000 1.016 94 N CA 0.946 54.071 53.050 0.124 0.000 0.866 94 N CB -0.268 38.305 38.487 0.144 0.000 0.980 94 N HN 0.327 nan 8.380 nan 0.000 0.430 95 Y N 1.547 121.821 120.300 -0.043 0.000 2.207 95 Y HA -0.077 4.473 4.550 -0.000 0.000 0.287 95 Y C 2.203 178.086 175.900 -0.029 0.000 1.156 95 Y CA 0.541 58.619 58.100 -0.035 0.000 1.182 95 Y CB -0.858 37.575 38.460 -0.044 0.000 0.979 95 Y HN 0.129 nan 8.280 nan 0.000 0.521 96 Q N 1.334 121.220 119.800 0.144 0.000 2.633 96 Q HA -0.089 4.251 4.340 -0.000 0.000 0.214 96 Q C 0.143 176.169 176.000 0.043 0.000 0.951 96 Q CA 1.030 56.873 55.803 0.066 0.000 1.017 96 Q CB -0.241 28.516 28.738 0.033 0.000 1.014 96 Q HN 0.695 nan 8.270 nan 0.000 0.591 97 S N -1.822 113.904 115.700 0.043 0.000 4.310 97 S HA 0.087 4.557 4.470 -0.000 0.000 0.230 97 S C -0.014 174.583 174.600 -0.006 0.000 1.101 97 S CA -0.023 58.187 58.200 0.016 0.000 1.153 97 S CB -0.606 62.605 63.200 0.018 0.000 1.962 97 S HN 0.326 nan 8.310 nan 0.000 0.593 98 L N 1.456 122.671 121.223 -0.012 0.000 4.328 98 L HA -0.130 4.210 4.340 -0.000 0.000 0.496 98 L C 0.617 177.460 176.870 -0.045 0.000 1.047 98 L CA 0.873 55.692 54.840 -0.034 0.000 0.733 98 L CB -3.144 38.883 42.059 -0.055 0.000 1.714 98 L HN 0.893 nan 8.230 nan 0.000 0.812 99 S N -2.382 113.301 115.700 -0.029 0.000 3.730 99 S HA 0.330 4.800 4.470 -0.000 0.000 0.218 99 S C 1.246 175.835 174.600 -0.019 0.000 1.053 99 S CA 0.062 58.245 58.200 -0.028 0.000 0.878 99 S CB 0.424 63.610 63.200 -0.023 0.000 1.064 99 S HN 0.405 nan 8.310 nan 0.000 0.583 100 K N -0.477 119.915 120.400 -0.013 0.000 2.529 100 K HA 0.415 4.735 4.320 -0.000 0.000 0.215 100 K C 1.350 177.946 176.600 -0.007 0.000 1.286 100 K CA -0.310 55.971 56.287 -0.009 0.000 0.997 100 K CB 0.818 33.313 32.500 -0.007 0.000 1.063 100 K HN 0.053 nan 8.250 nan 0.000 0.590 101 R N 0.144 120.640 120.500 -0.006 0.000 1.850 101 R HA 0.365 4.705 4.340 -0.000 0.000 0.152 101 R C 0.288 176.585 176.300 -0.004 0.000 2.001 101 R CA 0.910 57.008 56.100 -0.004 0.000 1.578 101 R CB 0.235 30.534 30.300 -0.001 0.000 1.261 101 R HN 0.168 nan 8.270 nan 0.000 0.478 102 G N -0.550 108.248 108.800 -0.003 0.000 2.301 102 G HA2 0.244 4.204 3.960 -0.000 0.000 0.290 102 G HA3 0.244 4.204 3.960 -0.000 0.000 0.290 102 G C -0.713 174.189 174.900 0.004 0.000 1.669 102 G CA -0.485 44.613 45.100 -0.003 0.000 0.945 102 G HN 0.461 nan 8.290 nan 0.000 0.710 103 G N 1.723 110.528 108.800 0.007 0.000 2.358 103 G HA2 0.477 4.437 3.960 -0.000 0.000 0.273 103 G HA3 0.477 4.437 3.960 -0.000 0.000 0.273 103 G C 0.895 175.803 174.900 0.013 0.000 1.215 103 G CA -0.074 45.037 45.100 0.018 0.000 0.910 103 G HN 0.622 nan 8.290 nan 0.000 0.467 104 K N 1.042 121.449 120.400 0.011 0.000 2.608 104 K HA 0.133 4.453 4.320 -0.000 0.000 0.281 104 K C 0.947 177.551 176.600 0.007 0.000 0.670 104 K CA 1.365 57.656 56.287 0.007 0.000 0.845 104 K CB -0.385 32.117 32.500 0.005 0.000 0.275 104 K HN 1.181 nan 8.250 nan 0.000 1.060 105 A N 0.000 122.823 122.820 0.005 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.039 52.037 0.004 0.000 0.836 105 A CB 0.000 19.002 19.000 0.003 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486