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 1p5t_1_B DATA FIRST_RESID 5 DATA SEQUENCE GSQFWVTSQK TEASERCGLQ GSYILRVEAE KLTLLTLGAQ SQILEPLLFW DATA SEQUENCE PYTLLRRYGR DKVXFSFEAG RRCPSGPGTF TFQTSQGNDI FQAVEAAIQQ DATA SEQUENCE QKAQ 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.853 174.900 -0.078 0.000 0.946 5 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 6 S N -0.254 115.410 115.700 -0.060 0.000 2.562 6 S HA 0.573 5.043 4.470 -0.000 0.000 0.275 6 S C -0.222 174.222 174.600 -0.261 0.000 1.281 6 S CA -0.279 57.808 58.200 -0.188 0.000 1.045 6 S CB 0.897 63.986 63.200 -0.186 0.000 0.962 6 S HN 0.429 nan 8.310 nan 0.000 0.503 7 Q N 1.986 121.473 119.800 -0.521 0.000 2.309 7 Q HA 0.574 4.914 4.340 -0.000 0.000 0.264 7 Q C -1.566 173.962 176.000 -0.787 0.000 1.008 7 Q CA -0.467 55.063 55.803 -0.455 0.000 0.853 7 Q CB 1.697 30.215 28.738 -0.367 0.000 1.314 7 Q HN 0.542 nan 8.270 nan 0.000 0.448 8 F N -0.043 119.784 119.950 -0.205 0.000 2.565 8 F HA 0.400 4.927 4.527 -0.000 0.000 0.313 8 F C -0.852 174.893 175.800 -0.092 0.000 1.091 8 F CA -0.925 57.006 58.000 -0.116 0.000 0.915 8 F CB 1.045 40.007 39.000 -0.063 0.000 1.208 8 F HN 0.483 nan 8.300 nan 0.000 0.453 9 W N 3.376 124.775 121.300 0.164 0.000 2.266 9 W HA 0.573 5.233 4.660 -0.000 0.000 0.317 9 W C -0.432 176.191 176.519 0.173 0.000 1.310 9 W CA -0.530 56.895 57.345 0.134 0.000 1.207 9 W CB 1.257 30.772 29.460 0.092 0.000 1.199 9 W HN 0.383 nan 8.180 nan 0.000 0.544 10 V N 0.632 120.842 119.914 0.494 0.000 3.007 10 V HA 0.718 4.837 4.120 -0.000 0.000 0.311 10 V C -0.451 175.948 176.094 0.508 0.000 1.120 10 V CA -1.040 61.511 62.300 0.418 0.000 0.980 10 V CB 1.694 33.678 31.823 0.267 0.000 1.033 10 V HN 0.367 nan 8.190 nan 0.000 0.429 11 T N 1.931 116.769 114.554 0.473 0.000 2.771 11 T HA 0.494 4.844 4.350 -0.000 0.000 0.281 11 T C 0.109 175.100 174.700 0.486 0.000 0.982 11 T CA -0.179 62.177 62.100 0.426 0.000 0.978 11 T CB 1.287 70.308 68.868 0.254 0.000 0.930 11 T HN 1.105 nan 8.240 nan 0.000 0.447 12 S N 3.205 119.207 115.700 0.504 0.000 2.533 12 S HA 0.091 4.561 4.470 -0.000 0.000 0.282 12 S C -0.083 174.564 174.600 0.079 0.000 1.304 12 S CA -0.458 57.904 58.200 0.269 0.000 1.063 12 S CB 0.158 63.559 63.200 0.335 0.000 0.881 12 S HN 0.534 nan 8.310 nan 0.000 0.493 13 Q N 3.188 122.932 119.800 -0.092 0.000 2.271 13 Q HA 0.215 4.554 4.340 -0.000 0.000 0.258 13 Q C -0.314 175.610 176.000 -0.126 0.000 0.936 13 Q CA -0.452 55.300 55.803 -0.085 0.000 0.909 13 Q CB 1.499 30.166 28.738 -0.118 0.000 1.253 13 Q HN 0.701 nan 8.270 nan 0.000 0.440 14 K N 1.617 121.971 120.400 -0.076 0.000 2.472 14 K HA 0.041 4.360 4.320 -0.000 0.000 0.280 14 K C -0.545 175.971 176.600 -0.141 0.000 1.028 14 K CA 0.720 56.955 56.287 -0.086 0.000 1.045 14 K CB 0.426 32.895 32.500 -0.052 0.000 0.902 14 K HN 0.497 nan 8.250 nan 0.000 0.478 15 T N 2.055 116.502 114.554 -0.178 0.000 2.853 15 T HA 0.045 4.395 4.350 -0.000 0.000 0.311 15 T C 0.550 175.117 174.700 -0.223 0.000 1.307 15 T CA -0.695 61.264 62.100 -0.235 0.000 1.019 15 T CB 1.551 70.200 68.868 -0.364 0.000 1.264 15 T HN 0.798 nan 8.240 nan 0.000 0.497 16 E N 1.820 121.895 120.200 -0.209 0.000 2.049 16 E HA -0.187 4.163 4.350 -0.000 0.000 0.198 16 E C 2.029 178.511 176.600 -0.196 0.000 1.007 16 E CA 2.073 58.372 56.400 -0.168 0.000 0.809 16 E CB -0.287 29.326 29.700 -0.144 0.000 0.749 16 E HN 0.667 nan 8.360 nan 0.000 0.450 17 A N 0.862 123.483 122.820 -0.331 0.000 1.865 17 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 17 A C 2.424 179.845 177.584 -0.272 0.000 1.191 17 A CA 2.707 54.509 52.037 -0.392 0.000 0.623 17 A CB -1.115 17.360 19.000 -0.876 0.000 0.826 17 A HN 0.516 nan 8.150 nan 0.000 0.444 18 S N -0.473 115.007 115.700 -0.367 0.000 2.400 18 S HA -0.210 4.259 4.470 -0.000 0.000 0.232 18 S C 1.754 176.365 174.600 0.018 0.000 1.025 18 S CA 1.694 59.867 58.200 -0.044 0.000 0.993 18 S CB -0.331 62.800 63.200 -0.114 0.000 0.808 18 S HN 0.531 nan 8.310 nan 0.000 0.478 19 E N 1.867 122.041 120.200 -0.043 0.000 2.028 19 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 19 E C 2.290 178.902 176.600 0.020 0.000 0.988 19 E CA 1.175 57.571 56.400 -0.007 0.000 0.799 19 E CB -0.368 29.311 29.700 -0.035 0.000 0.755 19 E HN 0.546 nan 8.360 nan 0.000 0.447 20 R N -0.236 120.267 120.500 0.005 0.000 2.103 20 R HA -0.151 4.189 4.340 -0.000 0.000 0.242 20 R C 1.849 178.190 176.300 0.068 0.000 1.142 20 R CA 1.804 57.921 56.100 0.028 0.000 0.960 20 R CB -0.695 29.615 30.300 0.016 0.000 0.858 20 R HN 0.324 nan 8.270 nan 0.000 0.439 21 C N -0.198 119.171 119.300 0.115 0.000 2.522 21 C HA 0.211 4.671 4.460 -0.000 0.000 0.271 21 C C 1.496 176.565 174.990 0.132 0.000 1.425 21 C CA 0.553 59.662 59.018 0.151 0.000 1.751 21 C CB -0.748 27.153 27.740 0.268 0.000 1.775 21 C HN 0.833 nan 8.230 nan 0.000 0.557 22 G N 0.614 109.483 108.800 0.115 0.000 2.148 22 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.254 22 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.254 22 G C 0.034 175.034 174.900 0.167 0.000 0.981 22 G CA -0.148 45.023 45.100 0.118 0.000 0.670 22 G HN 0.549 nan 8.290 nan 0.000 0.528 23 L N 0.148 121.482 121.223 0.185 0.000 2.453 23 L HA 0.515 4.855 4.340 -0.000 0.000 0.272 23 L C 0.577 177.622 176.870 0.292 0.000 1.182 23 L CA 0.424 55.415 54.840 0.252 0.000 0.858 23 L CB 1.143 43.297 42.059 0.158 0.000 1.120 23 L HN 0.534 nan 8.230 nan 0.000 0.474 24 Q N 2.922 123.000 119.800 0.463 0.000 2.443 24 Q HA 0.524 4.863 4.340 -0.000 0.000 0.258 24 Q C -0.481 175.707 176.000 0.313 0.000 0.967 24 Q CA 0.092 56.086 55.803 0.317 0.000 0.951 24 Q CB 2.084 30.931 28.738 0.183 0.000 1.459 24 Q HN 0.856 nan 8.270 nan 0.000 0.415 25 G N 1.712 110.661 108.800 0.249 0.000 2.482 25 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.214 25 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.214 25 G C -0.960 173.998 174.900 0.098 0.000 1.271 25 G CA -0.334 44.822 45.100 0.093 0.000 0.944 25 G HN 0.792 nan 8.290 nan 0.000 0.568 26 S N -0.237 115.394 115.700 -0.114 0.000 2.616 26 S HA 0.855 5.324 4.470 -0.000 0.000 0.277 26 S C -0.877 173.606 174.600 -0.196 0.000 1.234 26 S CA -0.050 58.156 58.200 0.011 0.000 1.028 26 S CB 1.239 64.434 63.200 -0.008 0.000 0.988 26 S HN 0.648 nan 8.310 nan 0.000 0.522 27 Y N -0.427 120.141 120.300 0.447 0.000 2.705 27 Y HA 0.505 5.054 4.550 -0.000 0.000 0.332 27 Y C -0.599 175.451 175.900 0.250 0.000 1.221 27 Y CA -1.108 57.206 58.100 0.355 0.000 1.059 27 Y CB 0.883 39.485 38.460 0.237 0.000 1.298 27 Y HN 0.353 nan 8.280 nan 0.000 0.459 28 I N 2.522 123.172 120.570 0.132 0.000 2.404 28 I HA 0.288 4.458 4.170 -0.000 0.000 0.293 28 I C -1.268 174.816 176.117 -0.055 0.000 0.992 28 I CA -0.705 60.478 61.300 -0.196 0.000 1.149 28 I CB 1.681 39.401 38.000 -0.465 0.000 1.315 28 I HN 0.371 nan 8.210 nan 0.000 0.446 29 L N 7.963 129.155 121.223 -0.052 0.000 2.287 29 L HA 0.456 4.795 4.340 -0.000 0.000 0.287 29 L C -0.140 176.738 176.870 0.013 0.000 1.022 29 L CA -0.232 54.570 54.840 -0.063 0.000 0.814 29 L CB 0.904 42.861 42.059 -0.171 0.000 1.217 29 L HN 0.555 nan 8.230 nan 0.000 0.420 30 R N 4.330 124.821 120.500 -0.014 0.000 2.387 30 R HA 0.597 4.936 4.340 -0.000 0.000 0.314 30 R C -1.611 174.687 176.300 -0.003 0.000 0.958 30 R CA -0.656 55.437 56.100 -0.012 0.000 0.846 30 R CB 1.453 31.714 30.300 -0.064 0.000 1.147 30 R HN 0.511 nan 8.270 nan 0.000 0.447 31 V N 5.564 125.505 119.914 0.045 0.000 2.353 31 V HA 0.181 4.301 4.120 -0.000 0.000 0.264 31 V C 0.149 176.266 176.094 0.039 0.000 1.049 31 V CA -0.155 62.168 62.300 0.038 0.000 0.896 31 V CB 0.981 32.824 31.823 0.033 0.000 1.025 31 V HN 0.832 nan 8.190 nan 0.000 0.475 32 E N 3.238 123.442 120.200 0.006 0.000 2.446 32 E HA 0.565 4.914 4.350 -0.000 0.000 0.251 32 E C 1.103 177.741 176.600 0.063 0.000 1.087 32 E CA -0.417 55.972 56.400 -0.018 0.000 0.937 32 E CB 1.179 30.817 29.700 -0.102 0.000 1.254 32 E HN 0.523 nan 8.360 nan 0.000 0.479 33 A N 0.315 123.150 122.820 0.023 0.000 2.172 33 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 33 A C 1.058 178.716 177.584 0.123 0.000 1.154 33 A CA 1.439 53.519 52.037 0.072 0.000 0.701 33 A CB -0.181 18.827 19.000 0.012 0.000 0.789 33 A HN 0.610 nan 8.150 nan 0.000 0.465 34 E N -1.658 118.522 120.200 -0.033 0.000 2.794 34 E HA 0.125 4.475 4.350 -0.000 0.000 0.203 34 E C -0.693 175.524 176.600 -0.637 0.000 0.953 34 E CA 0.009 56.328 56.400 -0.134 0.000 1.284 34 E CB 0.551 30.206 29.700 -0.075 0.000 1.077 34 E HN 0.714 nan 8.360 nan 0.000 0.508 35 K N -0.407 119.385 120.400 -1.013 0.000 2.772 35 K HA 0.381 4.701 4.320 -0.000 0.000 0.292 35 K C -1.577 174.632 176.600 -0.653 0.000 1.049 35 K CA -0.863 54.842 56.287 -0.970 0.000 0.846 35 K CB 0.809 33.095 32.500 -0.357 0.000 1.514 35 K HN -0.126 nan 8.250 nan 0.000 0.373 36 L N 0.952 121.971 121.223 -0.340 0.000 2.334 36 L HA 0.575 4.914 4.340 -0.000 0.000 0.275 36 L C -0.606 176.297 176.870 0.056 0.000 1.036 36 L CA -0.699 54.087 54.840 -0.089 0.000 0.807 36 L CB 2.181 44.187 42.059 -0.088 0.000 1.231 36 L HN 0.727 nan 8.230 nan 0.000 0.438 37 T N 2.812 117.393 114.554 0.045 0.000 2.886 37 T HA 0.453 4.803 4.350 -0.000 0.000 0.292 37 T C -1.021 173.716 174.700 0.061 0.000 1.012 37 T CA -0.415 61.694 62.100 0.015 0.000 0.982 37 T CB 1.943 70.783 68.868 -0.047 0.000 1.018 37 T HN 0.226 nan 8.240 nan 0.000 0.451 38 L N 4.551 125.802 121.223 0.047 0.000 2.265 38 L HA 0.655 4.995 4.340 -0.000 0.000 0.289 38 L C -1.545 175.358 176.870 0.054 0.000 1.033 38 L CA -0.408 54.486 54.840 0.090 0.000 0.814 38 L CB 0.173 42.338 42.059 0.178 0.000 1.203 38 L HN 0.513 nan 8.230 nan 0.000 0.423 39 L N 4.267 125.537 121.223 0.078 0.000 2.334 39 L HA 0.685 5.024 4.340 -0.000 0.000 0.276 39 L C 0.456 177.454 176.870 0.214 0.000 1.014 39 L CA -0.181 54.713 54.840 0.089 0.000 0.815 39 L CB 1.872 43.927 42.059 -0.007 0.000 1.268 39 L HN 0.555 nan 8.230 nan 0.000 0.428 40 T N 1.465 116.149 114.554 0.216 0.000 2.950 40 T HA 0.612 4.961 4.350 -0.000 0.000 0.288 40 T C -0.985 173.792 174.700 0.129 0.000 1.035 40 T CA -0.540 61.698 62.100 0.230 0.000 1.028 40 T CB 1.049 70.071 68.868 0.256 0.000 1.109 40 T HN 0.349 nan 8.240 nan 0.000 0.514 41 L N 2.973 124.270 121.223 0.123 0.000 2.305 41 L HA 0.631 4.971 4.340 -0.000 0.000 0.281 41 L C 0.883 177.797 176.870 0.074 0.000 1.085 41 L CA 0.015 54.918 54.840 0.106 0.000 0.813 41 L CB 0.419 42.564 42.059 0.144 0.000 1.157 41 L HN 0.788 nan 8.230 nan 0.000 0.436 42 G N 3.637 112.471 108.800 0.057 0.000 2.305 42 G HA2 0.325 4.285 3.960 -0.000 0.000 0.243 42 G HA3 0.325 4.285 3.960 -0.000 0.000 0.243 42 G C 0.871 175.795 174.900 0.039 0.000 1.288 42 G CA 0.166 45.292 45.100 0.044 0.000 0.901 42 G HN 1.144 nan 8.290 nan 0.000 0.516 43 A N 2.393 125.234 122.820 0.035 0.000 1.842 43 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 43 A C 2.311 179.909 177.584 0.024 0.000 1.206 43 A CA 2.034 54.089 52.037 0.029 0.000 0.630 43 A CB -0.560 18.457 19.000 0.028 0.000 0.839 43 A HN 0.712 nan 8.150 nan 0.000 0.447 44 Q N -0.609 119.203 119.800 0.021 0.000 2.033 44 Q HA -0.100 4.239 4.340 -0.000 0.000 0.196 44 Q C 2.589 178.599 176.000 0.017 0.000 0.970 44 Q CA 1.681 57.494 55.803 0.017 0.000 0.828 44 Q CB -0.528 28.219 28.738 0.014 0.000 0.895 44 Q HN 0.807 nan 8.270 nan 0.000 0.440 45 S N 0.599 116.310 115.700 0.017 0.000 2.383 45 S HA -0.222 4.247 4.470 -0.000 0.000 0.229 45 S C 0.965 175.577 174.600 0.020 0.000 1.030 45 S CA 1.209 59.418 58.200 0.016 0.000 1.002 45 S CB -0.082 63.127 63.200 0.015 0.000 0.829 45 S HN 0.315 nan 8.310 nan 0.000 0.467 46 Q N -0.412 119.404 119.800 0.028 0.000 2.489 46 Q HA -0.102 4.237 4.340 -0.000 0.000 0.259 46 Q C -0.631 175.393 176.000 0.040 0.000 0.934 46 Q CA 1.000 56.825 55.803 0.036 0.000 1.131 46 Q CB -2.339 26.417 28.738 0.030 0.000 1.472 46 Q HN 0.769 nan 8.270 nan 0.000 0.560 47 I N 0.320 120.909 120.570 0.032 0.000 2.562 47 I HA 0.309 4.479 4.170 -0.000 0.000 0.301 47 I C 0.771 176.903 176.117 0.025 0.000 1.003 47 I CA -0.987 60.327 61.300 0.022 0.000 1.127 47 I CB 1.356 39.361 38.000 0.009 0.000 1.304 47 I HN -0.022 nan 8.210 nan 0.000 0.446 48 L N 5.051 126.279 121.223 0.008 0.000 2.456 48 L HA 0.206 4.546 4.340 -0.000 0.000 0.272 48 L C -0.311 176.560 176.870 0.000 0.000 1.189 48 L CA 0.336 55.175 54.840 -0.000 0.000 0.846 48 L CB 0.172 42.196 42.059 -0.059 0.000 1.111 48 L HN 0.568 nan 8.230 nan 0.000 0.475 49 E N 3.637 123.850 120.200 0.021 0.000 2.275 49 E HA 0.335 4.685 4.350 -0.000 0.000 0.270 49 E C -2.484 174.132 176.600 0.026 0.000 0.882 49 E CA -2.137 54.273 56.400 0.017 0.000 0.758 49 E CB 1.930 31.647 29.700 0.027 0.000 1.195 49 E HN 0.301 nan 8.360 nan 0.000 0.419 50 P HA -0.121 nan 4.420 nan 0.000 0.264 50 P C -0.389 176.921 177.300 0.015 0.000 1.179 50 P CA 0.247 63.347 63.100 -0.000 0.000 0.763 50 P CB 0.555 32.247 31.700 -0.013 0.000 0.806 51 L N 3.336 124.556 121.223 -0.004 0.000 2.713 51 L HA 0.429 4.768 4.340 -0.000 0.000 0.223 51 L C -0.195 176.599 176.870 -0.126 0.000 1.040 51 L CA 1.098 55.933 54.840 -0.009 0.000 0.894 51 L CB 0.220 42.316 42.059 0.061 0.000 1.361 51 L HN 0.233 nan 8.230 nan 0.000 0.490 52 L N -0.701 120.363 121.223 -0.264 0.000 2.506 52 L HA 0.407 4.747 4.340 -0.000 0.000 0.257 52 L C -1.671 174.750 176.870 -0.748 0.000 0.964 52 L CA -0.752 53.705 54.840 -0.639 0.000 0.836 52 L CB 2.470 43.968 42.059 -0.936 0.000 1.384 52 L HN 0.017 nan 8.230 nan 0.000 0.410 53 F N -0.615 118.780 119.950 -0.924 0.000 2.569 53 F HA 0.703 5.230 4.527 -0.000 0.000 0.312 53 F C -1.862 173.478 175.800 -0.766 0.000 1.109 53 F CA -1.042 56.536 58.000 -0.703 0.000 0.919 53 F CB 1.393 40.171 39.000 -0.370 0.000 1.211 53 F HN 0.229 nan 8.300 nan 0.000 0.446 54 W N 3.913 125.180 121.300 -0.055 0.000 2.393 54 W HA 0.371 5.030 4.660 -0.000 0.000 0.315 54 W C -2.906 173.516 176.519 -0.161 0.000 1.009 54 W CA -2.085 55.180 57.345 -0.134 0.000 1.313 54 W CB 1.975 31.285 29.460 -0.249 0.000 1.269 54 W HN 0.320 nan 8.180 nan 0.000 0.420 55 P HA 0.070 nan 4.420 nan 0.000 0.275 55 P C 0.739 178.042 177.300 0.005 0.000 1.227 55 P CA 0.275 63.357 63.100 -0.030 0.000 0.781 55 P CB 0.830 32.571 31.700 0.069 0.000 0.906 56 Y N 0.651 120.972 120.300 0.036 0.000 2.151 56 Y HA -0.256 4.294 4.550 -0.000 0.000 0.284 56 Y C 2.373 178.307 175.900 0.057 0.000 1.166 56 Y CA 1.539 59.645 58.100 0.010 0.000 1.163 56 Y CB -1.088 37.352 38.460 -0.033 0.000 0.974 56 Y HN 0.349 nan 8.280 nan 0.000 0.511 57 T N -1.516 113.158 114.554 0.200 0.000 3.155 57 T HA -0.028 4.321 4.350 -0.000 0.000 0.264 57 T C 0.905 175.687 174.700 0.136 0.000 1.160 57 T CA 0.679 62.866 62.100 0.146 0.000 1.075 57 T CB -0.406 68.525 68.868 0.105 0.000 0.921 57 T HN 0.317 nan 8.240 nan 0.000 0.533 58 L N 0.123 121.439 121.223 0.156 0.000 3.066 58 L HA 0.435 4.775 4.340 -0.000 0.000 0.265 58 L C -0.658 176.333 176.870 0.201 0.000 1.232 58 L CA -0.382 54.553 54.840 0.158 0.000 1.031 58 L CB 0.444 42.592 42.059 0.150 0.000 1.379 58 L HN 0.212 nan 8.230 nan 0.000 0.563 59 L N -0.357 120.994 121.223 0.214 0.000 2.322 59 L HA 0.396 4.736 4.340 -0.000 0.000 0.281 59 L C 1.261 178.262 176.870 0.220 0.000 1.014 59 L CA 0.116 55.107 54.840 0.251 0.000 0.815 59 L CB 1.759 43.986 42.059 0.280 0.000 1.247 59 L HN -0.016 nan 8.230 nan 0.000 0.421 60 R N 2.174 122.794 120.500 0.200 0.000 2.073 60 R HA 0.089 4.429 4.340 -0.000 0.000 0.229 60 R C -0.150 176.226 176.300 0.127 0.000 1.120 60 R CA 1.069 57.251 56.100 0.138 0.000 0.967 60 R CB 0.176 30.538 30.300 0.103 0.000 0.862 60 R HN 0.685 nan 8.270 nan 0.000 0.436 61 R N -2.222 118.380 120.500 0.170 0.000 2.832 61 R HA 0.252 4.592 4.340 -0.000 0.000 0.283 61 R C -1.752 174.675 176.300 0.211 0.000 0.998 61 R CA -1.083 55.073 56.100 0.092 0.000 0.843 61 R CB 0.676 30.959 30.300 -0.028 0.000 1.332 61 R HN 0.020 nan 8.270 nan 0.000 0.490 62 Y N -2.312 118.047 120.300 0.098 0.000 2.677 62 Y HA 0.859 5.409 4.550 -0.000 0.000 0.334 62 Y C -0.732 175.210 175.900 0.070 0.000 1.196 62 Y CA -0.457 57.673 58.100 0.050 0.000 1.059 62 Y CB 1.157 39.696 38.460 0.131 0.000 1.315 62 Y HN 1.127 nan 8.280 nan 0.000 0.455 63 G N 0.709 109.500 108.800 -0.015 0.000 2.489 63 G HA2 0.654 4.614 3.960 -0.000 0.000 0.305 63 G HA3 0.654 4.614 3.960 -0.000 0.000 0.305 63 G C -2.103 172.749 174.900 -0.079 0.000 1.311 63 G CA -0.896 44.230 45.100 0.044 0.000 0.813 63 G HN 1.032 nan 8.290 nan 0.000 0.480 64 R N 0.073 120.519 120.500 -0.089 0.000 2.766 64 R HA 0.827 5.166 4.340 -0.000 0.000 0.270 64 R C -2.254 174.017 176.300 -0.048 0.000 1.035 64 R CA -0.640 55.474 56.100 0.022 0.000 0.911 64 R CB 1.374 31.817 30.300 0.237 0.000 1.243 64 R HN 0.651 nan 8.270 nan 0.000 0.460 65 D N -1.170 119.241 120.400 0.017 0.000 2.583 65 D HA 0.341 4.981 4.640 -0.000 0.000 0.248 65 D C 0.114 176.435 176.300 0.034 0.000 1.209 65 D CA -0.578 53.422 54.000 0.000 0.000 0.848 65 D CB 1.724 42.526 40.800 0.004 0.000 1.431 65 D HN 0.401 nan 8.370 nan 0.000 0.436 66 K N 0.043 120.457 120.400 0.023 0.000 2.362 66 K HA 0.072 4.391 4.320 -0.000 0.000 0.200 66 K C 0.448 177.082 176.600 0.057 0.000 1.046 66 K CA 0.512 56.822 56.287 0.038 0.000 0.952 66 K CB -0.057 32.459 32.500 0.026 0.000 0.753 66 K HN 0.212 nan 8.250 nan 0.000 0.466 70 S N 4.352 119.669 115.700 -0.637 0.000 2.565 70 S HA 0.914 5.384 4.470 -0.000 0.000 0.269 70 S C -1.838 172.584 174.600 -0.297 0.000 1.153 70 S CA -0.341 57.659 58.200 -0.335 0.000 0.835 70 S CB 1.328 64.385 63.200 -0.238 0.000 1.122 70 S HN 1.282 nan 8.310 nan 0.000 0.462 71 F N 0.240 120.096 119.950 -0.158 0.000 2.713 71 F HA 0.748 5.275 4.527 -0.000 0.000 0.311 71 F C -1.032 174.775 175.800 0.011 0.000 1.141 71 F CA -0.847 57.127 58.000 -0.043 0.000 0.939 71 F CB 1.303 40.323 39.000 0.033 0.000 1.325 71 F HN 0.571 nan 8.300 nan 0.000 0.453 72 E N 1.554 121.880 120.200 0.210 0.000 2.165 72 E HA 0.682 5.031 4.350 -0.000 0.000 0.266 72 E C -1.117 175.663 176.600 0.300 0.000 0.889 72 E CA -1.054 55.425 56.400 0.131 0.000 0.756 72 E CB 1.825 31.562 29.700 0.062 0.000 1.131 72 E HN 0.989 nan 8.360 nan 0.000 0.411 73 A N 3.084 126.115 122.820 0.351 0.000 2.316 73 A HA 0.639 4.959 4.320 -0.000 0.000 0.284 73 A C 0.412 178.162 177.584 0.278 0.000 1.115 73 A CA 0.045 52.330 52.037 0.414 0.000 0.812 73 A CB 1.083 20.448 19.000 0.609 0.000 1.064 73 A HN 0.660 nan 8.150 nan 0.000 0.489 74 G N 0.281 109.225 108.800 0.241 0.000 2.537 74 G HA2 0.416 4.376 3.960 -0.000 0.000 0.273 74 G HA3 0.416 4.376 3.960 -0.000 0.000 0.273 74 G C 0.757 175.748 174.900 0.151 0.000 1.189 74 G CA -0.459 44.739 45.100 0.165 0.000 0.881 74 G HN 0.831 nan 8.290 nan 0.000 0.535 75 R N 0.341 120.905 120.500 0.106 0.000 2.154 75 R HA -0.159 4.180 4.340 -0.000 0.000 0.248 75 R C 1.922 178.271 176.300 0.081 0.000 1.155 75 R CA 1.315 57.466 56.100 0.085 0.000 0.979 75 R CB -0.679 29.657 30.300 0.059 0.000 0.869 75 R HN 0.562 nan 8.270 nan 0.000 0.452 76 R N -0.161 120.388 120.500 0.082 0.000 2.323 76 R HA 0.146 4.485 4.340 -0.000 0.000 0.198 76 R C 0.005 176.336 176.300 0.053 0.000 0.988 76 R CA 0.221 56.359 56.100 0.063 0.000 1.041 76 R CB -0.197 30.142 30.300 0.064 0.000 0.926 76 R HN 0.127 nan 8.270 nan 0.000 0.476 77 C N 1.168 120.522 119.300 0.090 0.000 2.652 77 C HA 0.112 4.572 4.460 -0.000 0.000 0.412 77 C C -0.814 174.133 174.990 -0.072 0.000 1.294 77 C CA -1.399 57.645 59.018 0.044 0.000 2.127 77 C CB 1.314 29.207 27.740 0.255 0.000 2.691 77 C HN 0.235 nan 8.230 nan 0.000 0.615 78 P HA -0.111 nan 4.420 nan 0.000 0.221 78 P C 1.425 178.608 177.300 -0.196 0.000 1.145 78 P CA 1.510 64.419 63.100 -0.317 0.000 0.795 78 P CB 0.032 31.338 31.700 -0.657 0.000 0.775 79 S N -2.092 113.520 115.700 -0.147 0.000 2.501 79 S HA 0.338 4.808 4.470 -0.000 0.000 0.220 79 S C 1.089 175.823 174.600 0.223 0.000 0.997 79 S CA 0.369 58.614 58.200 0.074 0.000 0.919 79 S CB -0.899 62.457 63.200 0.260 0.000 0.778 79 S HN 0.342 nan 8.310 nan 0.000 0.523 80 G N 1.251 110.162 108.800 0.185 0.000 2.663 80 G HA2 0.045 4.005 3.960 -0.000 0.000 0.686 80 G HA3 0.045 4.005 3.960 -0.000 0.000 0.686 80 G C -3.502 171.547 174.900 0.249 0.000 1.288 80 G CA -0.664 44.540 45.100 0.173 0.000 0.836 80 G HN 0.376 nan 8.290 nan 0.000 0.584 81 P HA 0.636 nan 4.420 nan 0.000 0.276 81 P C 0.659 178.006 177.300 0.078 0.000 1.244 81 P CA 0.917 64.105 63.100 0.146 0.000 0.801 81 P CB 1.488 33.239 31.700 0.085 0.000 1.006 82 G N -0.435 108.382 108.800 0.028 0.000 2.359 82 G HA2 0.209 4.169 3.960 -0.000 0.000 0.314 82 G HA3 0.209 4.169 3.960 -0.000 0.000 0.314 82 G C -1.431 173.301 174.900 -0.280 0.000 1.364 82 G CA -0.731 44.273 45.100 -0.160 0.000 0.978 82 G HN 0.496 nan 8.290 nan 0.000 0.615 83 T N 0.615 114.907 114.554 -0.437 0.000 2.845 83 T HA 0.635 4.985 4.350 -0.000 0.000 0.288 83 T C -0.853 173.328 174.700 -0.864 0.000 0.980 83 T CA 0.280 62.087 62.100 -0.488 0.000 1.071 83 T CB 0.659 69.321 68.868 -0.343 0.000 0.941 83 T HN 0.379 nan 8.240 nan 0.000 0.487 84 F N 1.649 121.136 119.950 -0.772 0.000 2.477 84 F HA 0.469 4.996 4.527 -0.000 0.000 0.335 84 F C 0.673 175.929 175.800 -0.906 0.000 1.130 84 F CA -0.712 56.704 58.000 -0.974 0.000 0.948 84 F CB 2.049 40.197 39.000 -1.420 0.000 1.154 84 F HN 0.398 nan 8.300 nan 0.000 0.439 85 T N 3.900 118.038 114.554 -0.694 0.000 2.876 85 T HA 0.651 5.001 4.350 -0.000 0.000 0.289 85 T C -1.245 173.095 174.700 -0.600 0.000 1.014 85 T CA -0.641 61.193 62.100 -0.444 0.000 0.986 85 T CB 1.063 69.767 68.868 -0.273 0.000 1.021 85 T HN 0.188 nan 8.240 nan 0.000 0.458 86 F N 1.485 121.497 119.950 0.104 0.000 2.539 86 F HA 0.431 4.958 4.527 -0.000 0.000 0.318 86 F C 0.355 176.254 175.800 0.165 0.000 1.135 86 F CA -1.032 57.071 58.000 0.172 0.000 0.915 86 F CB 2.026 41.178 39.000 0.252 0.000 1.176 86 F HN 0.383 nan 8.300 nan 0.000 0.440 87 Q N 2.125 122.101 119.800 0.294 0.000 2.304 87 Q HA 0.500 4.840 4.340 -0.000 0.000 0.260 87 Q C -0.548 175.605 176.000 0.256 0.000 0.965 87 Q CA 0.252 56.184 55.803 0.214 0.000 0.898 87 Q CB 1.159 29.989 28.738 0.154 0.000 1.196 87 Q HN 0.810 nan 8.270 nan 0.000 0.402 88 T N 0.689 115.375 114.554 0.220 0.000 2.893 88 T HA 0.212 4.562 4.350 -0.000 0.000 0.337 88 T C -0.360 174.440 174.700 0.167 0.000 1.587 88 T CA -0.187 62.041 62.100 0.214 0.000 1.066 88 T CB 0.940 69.952 68.868 0.240 0.000 1.414 88 T HN 0.550 nan 8.240 nan 0.000 0.488 89 S N 2.216 118.007 115.700 0.152 0.000 2.583 89 S HA 0.280 4.750 4.470 -0.000 0.000 0.239 89 S C 0.651 175.325 174.600 0.124 0.000 0.966 89 S CA -0.335 57.938 58.200 0.121 0.000 0.973 89 S CB -0.070 63.193 63.200 0.104 0.000 0.794 89 S HN 0.700 nan 8.310 nan 0.000 0.463 90 Q N 0.213 120.094 119.800 0.135 0.000 2.135 90 Q HA 0.296 4.636 4.340 -0.000 0.000 0.222 90 Q C 1.758 177.767 176.000 0.015 0.000 0.808 90 Q CA 0.007 55.877 55.803 0.111 0.000 1.049 90 Q CB 0.492 29.360 28.738 0.218 0.000 1.168 90 Q HN 0.618 nan 8.270 nan 0.000 0.483 91 G N 1.840 110.695 108.800 0.092 0.000 2.547 91 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.221 91 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.221 91 G C 1.276 176.272 174.900 0.160 0.000 1.140 91 G CA 1.055 46.266 45.100 0.185 0.000 0.760 91 G HN 0.310 nan 8.290 nan 0.000 0.583 92 N N 0.626 119.393 118.700 0.111 0.000 2.058 92 N HA -0.120 4.620 4.740 -0.000 0.000 0.191 92 N C 1.812 177.395 175.510 0.120 0.000 1.037 92 N CA 1.570 54.696 53.050 0.126 0.000 0.848 92 N CB -0.190 38.346 38.487 0.081 0.000 1.021 92 N HN 0.192 nan 8.380 nan 0.000 0.422 93 D N 1.050 121.481 120.400 0.052 0.000 2.123 93 D HA -0.115 4.524 4.640 -0.000 0.000 0.196 93 D C 2.087 178.298 176.300 -0.147 0.000 0.992 93 D CA 0.625 54.657 54.000 0.054 0.000 0.833 93 D CB -0.362 40.560 40.800 0.204 0.000 0.954 93 D HN 0.374 nan 8.370 nan 0.000 0.455 94 I N 0.121 120.365 120.570 -0.542 0.000 2.142 94 I HA -0.263 3.907 4.170 -0.000 0.000 0.240 94 I C 2.267 178.107 176.117 -0.462 0.000 1.078 94 I CA 0.802 61.545 61.300 -0.929 0.000 1.343 94 I CB -0.304 36.865 38.000 -1.385 0.000 1.046 94 I HN -0.102 nan 8.210 nan 0.000 0.405 95 F N 1.704 121.491 119.950 -0.272 0.000 2.063 95 F HA -0.351 4.176 4.527 -0.000 0.000 0.298 95 F C 2.658 178.481 175.800 0.039 0.000 1.109 95 F CA 2.019 60.094 58.000 0.124 0.000 1.212 95 F CB -0.431 38.758 39.000 0.314 0.000 0.973 95 F HN 0.072 nan 8.300 nan 0.000 0.480 96 Q N 0.125 120.033 119.800 0.180 0.000 2.045 96 Q HA -0.262 4.078 4.340 -0.000 0.000 0.206 96 Q C 2.504 178.454 176.000 -0.083 0.000 0.991 96 Q CA 1.948 57.793 55.803 0.071 0.000 0.851 96 Q CB -0.737 28.071 28.738 0.116 0.000 0.911 96 Q HN 0.576 nan 8.270 nan 0.000 0.418 97 A N 0.284 123.054 122.820 -0.083 0.000 1.927 97 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 97 A C 2.346 179.804 177.584 -0.211 0.000 1.185 97 A CA 1.848 53.828 52.037 -0.095 0.000 0.639 97 A CB -0.922 18.060 19.000 -0.030 0.000 0.820 97 A HN 0.254 nan 8.150 nan 0.000 0.451 98 V N 0.265 119.966 119.914 -0.356 0.000 2.358 98 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 98 V C 2.514 178.270 176.094 -0.564 0.000 1.047 98 V CA 2.021 63.982 62.300 -0.566 0.000 1.035 98 V CB -0.770 30.565 31.823 -0.813 0.000 0.658 98 V HN 0.559 nan 8.190 nan 0.000 0.452 99 E N 0.833 120.765 120.200 -0.446 0.000 2.026 99 E HA -0.321 4.029 4.350 -0.000 0.000 0.206 99 E C 2.410 178.877 176.600 -0.221 0.000 1.028 99 E CA 1.845 58.066 56.400 -0.299 0.000 0.845 99 E CB -0.912 28.657 29.700 -0.218 0.000 0.772 99 E HN 0.540 nan 8.360 nan 0.000 0.462 100 A N 1.891 124.614 122.820 -0.161 0.000 1.903 100 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 100 A C 2.503 180.011 177.584 -0.126 0.000 1.191 100 A CA 3.163 55.136 52.037 -0.107 0.000 0.638 100 A CB -1.013 17.947 19.000 -0.067 0.000 0.823 100 A HN 0.349 nan 8.150 nan 0.000 0.451 101 A N -0.056 122.659 122.820 -0.176 0.000 1.859 101 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 101 A C 2.156 179.629 177.584 -0.185 0.000 1.209 101 A CA 1.902 53.850 52.037 -0.148 0.000 0.639 101 A CB -0.808 18.082 19.000 -0.184 0.000 0.835 101 A HN 0.555 nan 8.150 nan 0.000 0.450 102 I N -1.084 119.260 120.570 -0.378 0.000 2.286 102 I HA -0.283 3.886 4.170 -0.000 0.000 0.248 102 I C 2.820 178.864 176.117 -0.122 0.000 1.115 102 I CA 1.706 62.840 61.300 -0.276 0.000 1.392 102 I CB -0.506 37.272 38.000 -0.370 0.000 1.065 102 I HN 0.516 nan 8.210 nan 0.000 0.418 103 Q N 0.452 120.184 119.800 -0.113 0.000 2.050 103 Q HA -0.294 4.045 4.340 -0.000 0.000 0.202 103 Q C 2.251 178.227 176.000 -0.039 0.000 0.980 103 Q CA 1.803 57.570 55.803 -0.061 0.000 0.840 103 Q CB 0.022 28.726 28.738 -0.056 0.000 0.898 103 Q HN 0.305 nan 8.270 nan 0.000 0.424 104 Q N -0.032 119.744 119.800 -0.041 0.000 2.172 104 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 104 Q C 1.658 177.653 176.000 -0.009 0.000 0.964 104 Q CA 1.395 57.185 55.803 -0.021 0.000 0.855 104 Q CB 0.106 28.833 28.738 -0.019 0.000 0.918 104 Q HN 0.357 nan 8.270 nan 0.000 0.444 105 Q N 0.201 119.997 119.800 -0.007 0.000 1.891 105 Q HA -0.207 4.133 4.340 -0.000 0.000 0.214 105 Q C 1.719 177.725 176.000 0.010 0.000 0.995 105 Q CA 2.131 57.943 55.803 0.015 0.000 0.866 105 Q CB -0.210 28.551 28.738 0.039 0.000 0.931 105 Q HN 0.421 nan 8.270 nan 0.000 0.422 106 K N -0.130 120.275 120.400 0.008 0.000 2.442 106 K HA -0.045 4.275 4.320 -0.000 0.000 0.199 106 K C 0.940 177.543 176.600 0.004 0.000 1.044 106 K CA 0.998 57.291 56.287 0.009 0.000 0.941 106 K CB -0.220 32.285 32.500 0.009 0.000 0.759 106 K HN 0.109 nan 8.250 nan 0.000 0.472 107 A N 2.299 125.118 122.820 -0.001 0.000 2.478 107 A HA -0.046 4.274 4.320 -0.000 0.000 0.239 107 A C 0.087 177.671 177.584 0.001 0.000 1.480 107 A CA 0.188 52.224 52.037 -0.002 0.000 1.308 107 A CB -0.850 18.146 19.000 -0.006 0.000 0.899 107 A HN 0.689 nan 8.150 nan 0.000 0.600 108 Q N 0.000 119.802 119.800 0.004 0.000 2.315 108 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 108 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 108 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 108 Q HN 0.000 nan 8.270 nan 0.000 0.481