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 1py4_1_C DATA FIRST_RESID 2 DATA SEQUENCE QRTPKIQVYS RHPAENGKSN FLNcYVSGFY PSDIEVDLLK NGERIEKVEH DATA SEQUENCE SDLSFSKDWS FYLLYYTEFT PTEKDEYAcR VNHVTLSQPK IVKWDR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.988 176.000 -0.021 0.000 1.003 2 Q CA 0.000 55.791 55.803 -0.019 0.000 1.022 2 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 3 R N 1.257 121.743 120.500 -0.024 0.000 2.102 3 R HA 0.149 4.488 4.340 -0.001 0.000 0.208 3 R C 0.392 176.691 176.300 -0.002 0.000 1.131 3 R CA 2.079 58.165 56.100 -0.024 0.000 1.054 3 R CB 1.004 31.274 30.300 -0.050 0.000 0.954 3 R HN 0.401 nan 8.270 nan 0.000 0.465 4 T N -1.938 112.611 114.554 -0.008 0.000 5.189 4 T HA 0.101 4.450 4.350 -0.001 0.000 0.158 4 T C -2.825 171.872 174.700 -0.006 0.000 0.704 4 T CA -0.935 61.169 62.100 0.006 0.000 0.679 4 T CB -0.251 68.633 68.868 0.027 0.000 0.712 4 T HN -0.131 nan 8.240 nan 0.000 0.321 5 P HA 0.035 nan 4.420 nan 0.000 0.285 5 P C -0.136 177.167 177.300 0.004 0.000 1.587 5 P CA 0.106 63.203 63.100 -0.005 0.000 1.225 5 P CB 0.364 32.066 31.700 0.003 0.000 1.162 6 K N 0.907 121.323 120.400 0.025 0.000 2.362 6 K HA 0.015 4.334 4.320 -0.001 0.000 0.261 6 K C 0.432 177.063 176.600 0.051 0.000 1.195 6 K CA 1.121 57.441 56.287 0.054 0.000 1.233 6 K CB -1.825 30.726 32.500 0.085 0.000 0.795 6 K HN 0.543 nan 8.250 nan 0.000 0.498 7 I N 0.339 120.924 120.570 0.025 0.000 2.373 7 I HA -0.067 4.102 4.170 -0.001 0.000 0.313 7 I C -2.087 174.022 176.117 -0.013 0.000 2.314 7 I CA -0.212 61.110 61.300 0.035 0.000 1.135 7 I CB -0.092 37.937 38.000 0.048 0.000 1.990 7 I HN 0.680 nan 8.210 nan 0.000 0.589 8 Q N 6.442 126.230 119.800 -0.020 0.000 2.397 8 Q HA 0.843 5.182 4.340 -0.001 0.000 0.260 8 Q C -0.995 175.028 176.000 0.038 0.000 1.002 8 Q CA -0.114 55.629 55.803 -0.100 0.000 0.716 8 Q CB 1.207 29.668 28.738 -0.462 0.000 1.258 8 Q HN 0.717 nan 8.270 nan 0.000 0.477 9 V N 3.832 123.806 119.914 0.100 0.000 6.031 9 V HA 0.104 4.223 4.120 -0.001 0.000 0.997 9 V C -1.183 175.188 176.094 0.461 0.000 2.757 9 V CA -0.268 62.165 62.300 0.223 0.000 5.080 9 V CB -0.727 31.289 31.823 0.322 0.000 0.381 9 V HN 0.758 nan 8.190 nan 0.000 0.683 10 Y N -1.274 119.030 120.300 0.007 0.000 2.871 10 Y HA 0.559 5.108 4.550 -0.001 0.000 0.331 10 Y C 1.285 177.205 175.900 0.034 0.000 1.378 10 Y CA 0.360 58.473 58.100 0.022 0.000 1.079 10 Y CB 1.348 39.818 38.460 0.018 0.000 1.441 10 Y HN -0.034 nan 8.280 nan 0.000 0.446 11 S N -0.067 115.786 115.700 0.255 0.000 2.061 11 S HA -0.241 4.228 4.470 -0.001 0.000 0.236 11 S C 0.148 174.867 174.600 0.200 0.000 1.096 11 S CA 1.252 59.571 58.200 0.198 0.000 1.537 11 S CB -1.009 62.231 63.200 0.067 0.000 1.961 11 S HN 0.675 nan 8.310 nan 0.000 0.571 12 R N 1.498 122.013 120.500 0.025 0.000 2.340 12 R HA 0.403 4.743 4.340 -0.001 0.000 0.300 12 R C -0.809 175.443 176.300 -0.079 0.000 1.069 12 R CA -0.097 55.983 56.100 -0.035 0.000 0.984 12 R CB 0.273 30.501 30.300 -0.120 0.000 1.003 12 R HN 0.537 nan 8.270 nan 0.000 0.459 13 H N 4.874 123.883 119.070 -0.103 0.000 2.457 13 H HA 0.337 4.892 4.556 -0.002 0.000 0.335 13 H C -1.877 173.438 175.328 -0.021 0.000 1.115 13 H CA -1.759 54.259 56.048 -0.050 0.000 1.219 13 H CB 1.549 31.302 29.762 -0.014 0.000 1.471 13 H HN 0.467 nan 8.280 nan 0.000 0.491 14 P HA -0.176 nan 4.420 nan 0.000 0.276 14 P C 0.196 177.536 177.300 0.066 0.000 1.300 14 P CA 0.711 63.818 63.100 0.010 0.000 0.909 14 P CB 0.558 32.271 31.700 0.022 0.000 1.036 15 A N -0.118 122.789 122.820 0.146 0.000 1.823 15 A HA -0.087 4.233 4.320 -0.001 0.000 0.214 15 A C 0.276 177.874 177.584 0.025 0.000 1.227 15 A CA 1.575 53.696 52.037 0.140 0.000 0.616 15 A CB -1.296 17.900 19.000 0.327 0.000 0.874 15 A HN 0.528 nan 8.150 nan 0.000 0.455 16 E N -0.012 120.221 120.200 0.056 0.000 6.165 16 E HA -0.110 4.240 4.350 -0.001 0.000 0.190 16 E C -1.025 175.573 176.600 -0.004 0.000 1.399 16 E CA 0.395 56.808 56.400 0.023 0.000 1.382 16 E CB -1.574 28.130 29.700 0.007 0.000 0.979 16 E HN 0.555 nan 8.360 nan 0.000 0.311 17 N N 1.956 120.672 118.700 0.027 0.000 2.412 17 N HA 0.236 4.975 4.740 -0.001 0.000 0.254 17 N C 1.115 176.624 175.510 -0.003 0.000 1.232 17 N CA 1.489 54.553 53.050 0.024 0.000 0.880 17 N CB 0.677 39.194 38.487 0.050 0.000 1.076 17 N HN 0.816 nan 8.380 nan 0.000 0.458 18 G N 1.381 110.171 108.800 -0.016 0.000 2.305 18 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.287 18 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.287 18 G C -0.045 174.827 174.900 -0.046 0.000 1.036 18 G CA 0.368 45.453 45.100 -0.025 0.000 0.887 18 G HN 0.463 nan 8.290 nan 0.000 0.505 19 K N 0.817 121.164 120.400 -0.088 0.000 2.545 19 K HA 0.449 4.768 4.320 -0.001 0.000 0.252 19 K C 0.344 176.835 176.600 -0.181 0.000 0.948 19 K CA -0.214 56.016 56.287 -0.095 0.000 0.827 19 K CB 1.407 33.870 32.500 -0.062 0.000 1.128 19 K HN 0.393 nan 8.250 nan 0.000 0.429 20 S N 2.658 118.273 115.700 -0.140 0.000 2.498 20 S HA 0.222 4.691 4.470 -0.001 0.000 0.281 20 S C 0.264 174.774 174.600 -0.151 0.000 1.265 20 S CA -0.397 57.700 58.200 -0.172 0.000 1.071 20 S CB 0.667 63.826 63.200 -0.068 0.000 0.894 20 S HN 0.683 nan 8.310 nan 0.000 0.491 21 N N 1.039 119.559 118.700 -0.301 0.000 3.283 21 N HA 0.675 5.414 4.740 -0.001 0.000 0.338 21 N C -1.884 173.719 175.510 0.155 0.000 1.517 21 N CA -1.031 51.912 53.050 -0.178 0.000 0.733 21 N CB 1.029 39.224 38.487 -0.485 0.000 1.797 21 N HN 0.518 nan 8.380 nan 0.000 0.637 22 F N 2.059 122.072 119.950 0.105 0.000 2.771 22 F HA 0.361 4.887 4.527 -0.001 0.000 0.365 22 F C -0.974 174.918 175.800 0.154 0.000 1.169 22 F CA -0.640 57.492 58.000 0.219 0.000 1.093 22 F CB 1.077 40.129 39.000 0.087 0.000 1.363 22 F HN 0.233 nan 8.300 nan 0.000 0.496 23 L N 6.348 127.547 121.223 -0.040 0.000 2.313 23 L HA 0.404 4.743 4.340 -0.001 0.000 0.282 23 L C -1.079 175.624 176.870 -0.278 0.000 1.092 23 L CA 0.309 54.736 54.840 -0.687 0.000 0.831 23 L CB -0.254 40.590 42.059 -2.024 0.000 1.159 23 L HN 0.703 nan 8.230 nan 0.000 0.442 24 N N 3.934 122.559 118.700 -0.126 0.000 2.455 24 N HA 0.374 5.114 4.740 -0.001 0.000 0.278 24 N C -1.265 174.306 175.510 0.102 0.000 1.291 24 N CA -0.574 52.528 53.050 0.088 0.000 0.780 24 N CB 1.580 40.154 38.487 0.145 0.000 1.520 24 N HN 0.481 nan 8.380 nan 0.000 0.486 25 c N 1.789 120.518 118.600 0.216 0.000 2.455 25 c HA 0.477 5.046 4.570 -0.001 0.000 0.321 25 c C -1.364 172.907 174.090 0.301 0.000 1.102 25 c CA -0.682 55.767 56.329 0.202 0.000 1.413 25 c CB -1.529 41.060 42.510 0.132 0.000 1.952 25 c HN 0.661 nan 8.230 nan 0.000 0.428 26 Y N 5.647 126.018 120.300 0.118 0.000 2.313 26 Y HA 0.612 5.161 4.550 -0.001 0.000 0.332 26 Y C -0.208 175.773 175.900 0.135 0.000 1.071 26 Y CA -0.451 57.726 58.100 0.129 0.000 1.169 26 Y CB 1.396 39.900 38.460 0.073 0.000 1.192 26 Y HN 0.630 nan 8.280 nan 0.000 0.487 27 V N 4.505 124.411 119.914 -0.014 0.000 2.760 27 V HA 0.915 5.035 4.120 -0.001 0.000 0.309 27 V C -1.499 174.612 176.094 0.027 0.000 1.077 27 V CA -0.101 62.197 62.300 -0.004 0.000 0.910 27 V CB 1.751 33.630 31.823 0.094 0.000 1.008 27 V HN 0.957 nan 8.190 nan 0.000 0.424 28 S N 2.694 118.401 115.700 0.012 0.000 2.572 28 S HA 0.722 5.192 4.470 -0.001 0.000 0.274 28 S C 0.472 174.985 174.600 -0.144 0.000 1.150 28 S CA -0.140 57.897 58.200 -0.271 0.000 0.944 28 S CB 1.066 63.883 63.200 -0.638 0.000 1.071 28 S HN 2.666 nan 8.310 nan 0.000 0.479 29 G N 1.876 110.543 108.800 -0.221 0.000 2.395 29 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.300 29 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.300 29 G C -0.270 174.680 174.900 0.085 0.000 0.998 29 G CA 0.625 45.683 45.100 -0.070 0.000 1.046 29 G HN 1.508 nan 8.290 nan 0.000 0.513 30 F N -1.022 119.021 119.950 0.155 0.000 2.404 30 F HA 0.742 5.268 4.527 -0.001 0.000 0.354 30 F C -0.103 175.869 175.800 0.287 0.000 1.122 30 F CA -2.950 55.147 58.000 0.162 0.000 1.080 30 F CB 0.904 39.829 39.000 -0.125 0.000 1.131 30 F HN 0.121 nan 8.300 nan 0.000 0.471 31 Y N 6.285 126.824 120.300 0.399 0.000 2.377 31 Y HA 0.599 5.148 4.550 -0.001 0.000 0.339 31 Y C -2.533 173.627 175.900 0.434 0.000 1.011 31 Y CA -2.356 55.965 58.100 0.369 0.000 1.093 31 Y CB 2.408 41.061 38.460 0.321 0.000 1.201 31 Y HN 0.510 nan 8.280 nan 0.000 0.455 32 P HA 0.122 nan 4.420 nan 0.000 0.346 32 P C -0.099 176.963 177.300 -0.397 0.000 1.263 32 P CA -0.174 62.213 63.100 -1.188 0.000 0.777 32 P CB 1.362 32.389 31.700 -1.122 0.000 1.541 33 S N -2.072 113.320 115.700 -0.514 0.000 2.527 33 S HA 0.008 4.477 4.470 -0.001 0.000 0.222 33 S C 0.235 174.708 174.600 -0.211 0.000 0.985 33 S CA 0.098 57.961 58.200 -0.563 0.000 0.921 33 S CB -1.055 61.846 63.200 -0.497 0.000 0.772 33 S HN 0.266 nan 8.310 nan 0.000 0.529 34 D N 1.968 122.271 120.400 -0.162 0.000 2.380 34 D HA 0.358 4.997 4.640 -0.001 0.000 0.230 34 D C -0.693 175.494 176.300 -0.188 0.000 1.154 34 D CA -0.058 53.873 54.000 -0.116 0.000 0.859 34 D CB 1.302 42.064 40.800 -0.064 0.000 1.045 34 D HN 0.136 nan 8.370 nan 0.000 0.495 35 I N 1.230 121.635 120.570 -0.275 0.000 3.067 35 I HA 0.350 4.519 4.170 -0.001 0.000 0.312 35 I C -0.494 175.476 176.117 -0.245 0.000 1.073 35 I CA -0.722 60.315 61.300 -0.438 0.000 1.016 35 I CB 2.416 39.901 38.000 -0.859 0.000 1.227 35 I HN 0.338 nan 8.210 nan 0.000 0.456 36 E N 1.160 121.208 120.200 -0.254 0.000 2.274 36 E HA 0.617 4.966 4.350 -0.001 0.000 0.269 36 E C -1.888 174.553 176.600 -0.265 0.000 0.891 36 E CA -0.319 55.963 56.400 -0.196 0.000 0.784 36 E CB 2.257 31.876 29.700 -0.134 0.000 1.225 36 E HN 0.494 nan 8.360 nan 0.000 0.412 37 V N 1.970 121.678 119.914 -0.344 0.000 2.525 37 V HA 0.483 4.602 4.120 -0.001 0.000 0.299 37 V C -0.840 174.951 176.094 -0.506 0.000 1.034 37 V CA -1.021 60.928 62.300 -0.586 0.000 0.863 37 V CB 1.851 33.005 31.823 -1.115 0.000 0.999 37 V HN 0.577 nan 8.190 nan 0.000 0.423 38 D N 3.652 123.872 120.400 -0.301 0.000 2.481 38 D HA 0.699 5.338 4.640 -0.001 0.000 0.244 38 D C -0.641 175.592 176.300 -0.111 0.000 1.057 38 D CA -0.344 53.573 54.000 -0.137 0.000 0.848 38 D CB 2.972 43.720 40.800 -0.087 0.000 1.388 38 D HN 0.326 nan 8.370 nan 0.000 0.475 39 L N 1.151 122.359 121.223 -0.025 0.000 2.343 39 L HA 0.500 4.839 4.340 -0.001 0.000 0.275 39 L C -0.440 176.418 176.870 -0.021 0.000 1.056 39 L CA -0.471 54.361 54.840 -0.013 0.000 0.804 39 L CB 0.917 42.993 42.059 0.029 0.000 1.203 39 L HN 0.147 nan 8.230 nan 0.000 0.440 40 L N 2.310 123.519 121.223 -0.022 0.000 2.386 40 L HA 0.570 4.909 4.340 -0.001 0.000 0.271 40 L C -0.494 176.314 176.870 -0.104 0.000 0.993 40 L CA -0.822 53.988 54.840 -0.050 0.000 0.819 40 L CB 1.756 43.784 42.059 -0.052 0.000 1.294 40 L HN 0.449 nan 8.230 nan 0.000 0.414 41 K N 1.972 122.287 120.400 -0.141 0.000 2.183 41 K HA 0.238 4.557 4.320 -0.001 0.000 0.274 41 K C 0.012 176.475 176.600 -0.228 0.000 1.009 41 K CA -0.644 55.479 56.287 -0.273 0.000 0.888 41 K CB 0.734 33.127 32.500 -0.179 0.000 1.078 41 K HN 0.540 nan 8.250 nan 0.000 0.459 42 N N 2.733 121.252 118.700 -0.301 0.000 2.805 42 N HA -0.257 4.482 4.740 -0.001 0.000 0.280 42 N C 0.616 176.064 175.510 -0.103 0.000 0.982 42 N CA 1.470 54.419 53.050 -0.168 0.000 0.846 42 N CB -0.727 37.687 38.487 -0.121 0.000 0.932 42 N HN 1.070 nan 8.380 nan 0.000 0.583 43 G N -0.329 108.416 108.800 -0.092 0.000 2.267 43 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.257 43 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.257 43 G C -0.115 174.749 174.900 -0.060 0.000 0.998 43 G CA 0.659 45.723 45.100 -0.060 0.000 0.620 43 G HN 0.703 nan 8.290 nan 0.000 0.529 44 E N 1.509 121.665 120.200 -0.073 0.000 2.152 44 E HA 0.331 4.680 4.350 -0.001 0.000 0.285 44 E C 0.685 177.250 176.600 -0.059 0.000 1.043 44 E CA -0.614 55.749 56.400 -0.062 0.000 0.839 44 E CB 0.396 30.068 29.700 -0.047 0.000 1.069 44 E HN 0.517 nan 8.360 nan 0.000 0.399 45 R N 4.030 124.502 120.500 -0.047 0.000 2.955 45 R HA -0.036 4.303 4.340 -0.001 0.000 0.334 45 R C -0.299 175.980 176.300 -0.036 0.000 0.778 45 R CA -0.125 55.951 56.100 -0.040 0.000 1.110 45 R CB -0.473 29.806 30.300 -0.035 0.000 0.889 45 R HN 0.405 nan 8.270 nan 0.000 0.396 46 I N 4.577 125.127 120.570 -0.033 0.000 2.821 46 I HA -0.112 4.057 4.170 -0.001 0.000 0.294 46 I C 1.874 177.982 176.117 -0.014 0.000 1.210 46 I CA 0.303 61.592 61.300 -0.018 0.000 1.430 46 I CB 0.050 38.048 38.000 -0.002 0.000 1.356 46 I HN 0.870 nan 8.210 nan 0.000 0.563 47 E N 4.539 124.730 120.200 -0.015 0.000 1.993 47 E HA -0.168 4.181 4.350 -0.001 0.000 0.198 47 E C 1.356 177.943 176.600 -0.021 0.000 0.999 47 E CA 1.437 57.828 56.400 -0.016 0.000 0.850 47 E CB -0.018 29.673 29.700 -0.016 0.000 0.796 47 E HN 0.780 nan 8.360 nan 0.000 0.482 48 K N 1.704 122.087 120.400 -0.029 0.000 3.165 48 K HA 0.198 4.517 4.320 -0.001 0.000 0.259 48 K C 0.487 177.038 176.600 -0.081 0.000 1.282 48 K CA -0.266 55.993 56.287 -0.047 0.000 1.259 48 K CB 0.034 32.511 32.500 -0.038 0.000 1.546 48 K HN -0.021 nan 8.250 nan 0.000 0.384 49 V N -1.413 118.453 119.914 -0.081 0.000 3.566 49 V HA 0.190 4.309 4.120 -0.001 0.000 0.301 49 V C -0.237 175.694 176.094 -0.272 0.000 1.105 49 V CA -0.295 61.917 62.300 -0.146 0.000 1.142 49 V CB 0.873 32.684 31.823 -0.021 0.000 1.107 49 V HN 0.492 nan 8.190 nan 0.000 0.481 50 E N 0.450 120.307 120.200 -0.571 0.000 2.288 50 E HA 0.523 4.872 4.350 -0.001 0.000 0.268 50 E C -0.430 175.586 176.600 -0.973 0.000 0.885 50 E CA -0.588 55.373 56.400 -0.731 0.000 0.767 50 E CB 1.560 30.782 29.700 -0.796 0.000 1.220 50 E HN 1.033 nan 8.360 nan 0.000 0.427 51 H N -0.399 118.305 119.070 -0.611 0.000 3.917 51 H HA 0.711 5.266 4.556 -0.001 0.000 0.340 51 H C -0.914 174.487 175.328 0.121 0.000 1.557 51 H CA -0.705 55.146 56.048 -0.328 0.000 1.383 51 H CB 0.515 29.758 29.762 -0.864 0.000 0.899 51 H HN 0.341 nan 8.280 nan 0.000 0.779 52 S N -0.783 114.491 115.700 -0.710 0.000 2.543 52 S HA 0.182 4.651 4.470 -0.001 0.000 0.271 52 S C -1.430 172.946 174.600 -0.372 0.000 1.148 52 S CA -0.892 57.113 58.200 -0.324 0.000 0.914 52 S CB 1.253 64.446 63.200 -0.012 0.000 1.096 52 S HN 0.510 nan 8.310 nan 0.000 0.471 53 D N 2.109 122.384 120.400 -0.207 0.000 2.709 53 D HA 0.131 4.770 4.640 -0.001 0.000 0.231 53 D C 0.473 176.753 176.300 -0.033 0.000 1.107 53 D CA 0.184 54.121 54.000 -0.106 0.000 1.329 53 D CB -0.716 40.053 40.800 -0.051 0.000 1.138 53 D HN 0.527 nan 8.370 nan 0.000 0.475 54 L N 1.732 122.966 121.223 0.018 0.000 3.604 54 L HA -0.252 4.087 4.340 -0.001 0.000 0.441 54 L C -0.281 176.614 176.870 0.042 0.000 1.182 54 L CA 0.992 55.897 54.840 0.109 0.000 0.725 54 L CB 0.261 42.460 42.059 0.234 0.000 0.985 54 L HN 0.247 nan 8.230 nan 0.000 0.791 55 S N 4.912 120.549 115.700 -0.106 0.000 2.540 55 S HA 0.735 5.204 4.470 -0.001 0.000 0.275 55 S C -0.794 173.427 174.600 -0.631 0.000 1.123 55 S CA -0.760 57.234 58.200 -0.343 0.000 0.907 55 S CB 1.654 64.558 63.200 -0.494 0.000 1.081 55 S HN 0.628 nan 8.310 nan 0.000 0.476 56 F N 1.115 120.718 119.950 -0.579 0.000 2.679 56 F HA 0.873 5.399 4.527 -0.001 0.000 0.341 56 F C -0.197 175.496 175.800 -0.178 0.000 1.095 56 F CA 0.138 57.701 58.000 -0.729 0.000 1.004 56 F CB 1.820 40.235 39.000 -0.975 0.000 1.388 56 F HN 0.980 nan 8.300 nan 0.000 0.505 57 S N 1.390 116.414 115.700 -1.126 0.000 2.701 57 S HA 0.265 4.734 4.470 -0.001 0.000 0.267 57 S C -0.582 173.633 174.600 -0.641 0.000 1.034 57 S CA -0.823 57.130 58.200 -0.412 0.000 0.867 57 S CB 0.859 64.078 63.200 0.032 0.000 1.123 57 S HN 0.643 nan 8.310 nan 0.000 0.470 58 K N 1.678 121.965 120.400 -0.189 0.000 1.981 58 K HA -0.058 4.261 4.320 -0.001 0.000 0.227 58 K C 1.241 177.736 176.600 -0.174 0.000 1.030 58 K CA 2.063 58.271 56.287 -0.131 0.000 1.042 58 K CB -0.934 31.518 32.500 -0.081 0.000 0.749 58 K HN 0.901 nan 8.250 nan 0.000 0.445 59 D N -1.158 119.166 120.400 -0.125 0.000 2.388 59 D HA -0.046 4.594 4.640 -0.001 0.000 0.221 59 D C 1.044 177.393 176.300 0.082 0.000 1.133 59 D CA -0.173 53.791 54.000 -0.060 0.000 0.831 59 D CB -0.398 40.352 40.800 -0.083 0.000 0.962 59 D HN 0.329 nan 8.370 nan 0.000 0.502 60 W N 0.913 122.079 121.300 -0.223 0.000 3.139 60 W HA -0.082 4.577 4.660 -0.001 0.000 0.260 60 W C 1.862 178.250 176.519 -0.217 0.000 1.312 60 W CA 0.299 57.500 57.345 -0.240 0.000 1.606 60 W CB 0.407 29.692 29.460 -0.291 0.000 1.118 60 W HN 0.106 nan 8.180 nan 0.000 0.675 61 S N 0.831 116.496 115.700 -0.057 0.000 4.149 61 S HA -0.366 4.104 4.470 -0.001 0.000 0.536 61 S C -0.011 174.339 174.600 -0.417 0.000 1.562 61 S CA 1.995 60.077 58.200 -0.197 0.000 3.928 61 S CB -1.382 61.849 63.200 0.052 0.000 1.486 61 S HN 0.218 nan 8.310 nan 0.000 0.455 62 F N 0.448 120.244 119.950 -0.257 0.000 2.655 62 F HA 0.515 5.042 4.527 -0.001 0.000 0.324 62 F C -0.799 174.527 175.800 -0.790 0.000 1.081 62 F CA -0.322 57.390 58.000 -0.481 0.000 1.088 62 F CB 1.259 39.901 39.000 -0.597 0.000 1.327 62 F HN 0.611 nan 8.300 nan 0.000 0.522 63 Y N 3.611 123.679 120.300 -0.387 0.000 2.609 63 Y HA 0.913 5.462 4.550 -0.001 0.000 0.336 63 Y C -1.607 174.340 175.900 0.077 0.000 1.129 63 Y CA -1.645 56.278 58.100 -0.295 0.000 1.040 63 Y CB 1.500 39.721 38.460 -0.400 0.000 1.310 63 Y HN 0.586 nan 8.280 nan 0.000 0.460 64 L N -0.288 121.126 121.223 0.320 0.000 2.948 64 L HA 0.625 4.964 4.340 -0.001 0.000 0.315 64 L C -2.010 175.185 176.870 0.542 0.000 0.800 64 L CA -1.393 53.715 54.840 0.448 0.000 1.109 64 L CB 0.881 43.093 42.059 0.255 0.000 1.717 64 L HN 0.917 nan 8.230 nan 0.000 0.349 65 L N -1.937 119.572 121.223 0.477 0.000 2.408 65 L HA 0.886 5.225 4.340 -0.001 0.000 0.268 65 L C -1.514 175.725 176.870 0.614 0.000 0.986 65 L CA -0.603 54.532 54.840 0.492 0.000 0.820 65 L CB 1.803 44.023 42.059 0.269 0.000 1.303 65 L HN 0.548 nan 8.230 nan 0.000 0.411 66 Y N 2.408 122.937 120.300 0.382 0.000 2.534 66 Y HA 0.830 5.379 4.550 -0.001 0.000 0.329 66 Y C -0.447 175.773 175.900 0.533 0.000 1.154 66 Y CA -0.742 57.602 58.100 0.406 0.000 1.192 66 Y CB 1.911 40.470 38.460 0.164 0.000 1.275 66 Y HN 0.713 nan 8.280 nan 0.000 0.491 67 Y N -1.916 118.484 120.300 0.166 0.000 2.661 67 Y HA 0.541 5.090 4.550 -0.001 0.000 0.339 67 Y C -1.040 174.834 175.900 -0.043 0.000 1.186 67 Y CA -1.126 57.023 58.100 0.082 0.000 1.137 67 Y CB 1.524 40.127 38.460 0.238 0.000 1.354 67 Y HN 0.617 nan 8.280 nan 0.000 0.469 68 T N 1.224 115.638 114.554 -0.233 0.000 3.128 68 T HA 0.315 4.665 4.350 -0.001 0.000 0.363 68 T C -1.330 173.020 174.700 -0.583 0.000 1.610 68 T CA -0.323 61.542 62.100 -0.393 0.000 1.126 68 T CB 1.059 69.812 68.868 -0.191 0.000 1.416 68 T HN 1.127 nan 8.240 nan 0.000 0.480 69 E N 3.419 123.292 120.200 -0.545 0.000 2.521 69 E HA 0.413 4.762 4.350 -0.001 0.000 0.270 69 E C -0.335 176.248 176.600 -0.029 0.000 1.082 69 E CA 0.082 56.274 56.400 -0.346 0.000 0.997 69 E CB 0.138 29.766 29.700 -0.119 0.000 0.990 69 E HN 0.804 nan 8.360 nan 0.000 0.458 70 F N -1.819 117.992 119.950 -0.232 0.000 2.765 70 F HA 0.456 4.982 4.527 -0.002 0.000 0.313 70 F C -1.888 173.830 175.800 -0.137 0.000 1.136 70 F CA -0.781 57.122 58.000 -0.162 0.000 0.952 70 F CB 1.133 39.969 39.000 -0.273 0.000 1.268 70 F HN 0.379 nan 8.300 nan 0.000 0.441 71 T N 3.609 118.006 114.554 -0.263 0.000 2.930 71 T HA 0.428 4.777 4.350 -0.001 0.000 0.313 71 T C -2.922 171.690 174.700 -0.146 0.000 1.019 71 T CA -1.247 60.652 62.100 -0.335 0.000 1.004 71 T CB 1.378 70.174 68.868 -0.120 0.000 0.987 71 T HN 0.402 nan 8.240 nan 0.000 0.456 72 P HA 0.106 nan 4.420 nan 0.000 0.261 72 P C -0.104 177.267 177.300 0.118 0.000 1.173 72 P CA 0.296 63.433 63.100 0.061 0.000 0.760 72 P CB 0.275 32.003 31.700 0.046 0.000 0.783 73 T N -1.350 113.328 114.554 0.207 0.000 2.912 73 T HA 0.298 4.647 4.350 -0.001 0.000 0.299 73 T C 0.906 175.692 174.700 0.143 0.000 1.052 73 T CA -0.863 61.325 62.100 0.147 0.000 0.996 73 T CB 1.657 70.608 68.868 0.139 0.000 1.070 73 T HN 0.383 nan 8.240 nan 0.000 0.465 74 E N 1.729 121.987 120.200 0.096 0.000 2.598 74 E HA -0.376 3.973 4.350 -0.001 0.000 0.250 74 E C 0.978 177.627 176.600 0.082 0.000 1.037 74 E CA 2.580 59.025 56.400 0.075 0.000 1.274 74 E CB -0.085 29.648 29.700 0.054 0.000 1.177 74 E HN 0.773 nan 8.360 nan 0.000 0.490 75 K N -0.370 120.083 120.400 0.088 0.000 2.477 75 K HA 0.179 4.498 4.320 -0.001 0.000 0.208 75 K C -0.403 176.252 176.600 0.091 0.000 1.117 75 K CA -0.222 56.107 56.287 0.071 0.000 1.039 75 K CB 0.816 33.343 32.500 0.045 0.000 0.937 75 K HN 0.076 nan 8.250 nan 0.000 0.570 76 D N 2.711 123.198 120.400 0.144 0.000 2.472 76 D HA -0.012 4.627 4.640 -0.001 0.000 0.237 76 D C -0.550 175.890 176.300 0.233 0.000 1.141 76 D CA 1.005 55.109 54.000 0.173 0.000 0.875 76 D CB 0.767 41.752 40.800 0.309 0.000 1.192 76 D HN 0.141 nan 8.370 nan 0.000 0.450 77 E N 1.745 122.010 120.200 0.108 0.000 2.210 77 E HA 0.343 4.692 4.350 -0.001 0.000 0.266 77 E C -1.018 175.616 176.600 0.057 0.000 0.883 77 E CA -0.656 55.839 56.400 0.159 0.000 0.761 77 E CB 1.496 31.232 29.700 0.059 0.000 1.156 77 E HN 0.325 nan 8.360 nan 0.000 0.412 78 Y N 0.869 121.286 120.300 0.195 0.000 2.650 78 Y HA 0.852 5.402 4.550 -0.001 0.000 0.331 78 Y C 0.205 176.174 175.900 0.115 0.000 1.082 78 Y CA -0.771 57.409 58.100 0.135 0.000 1.171 78 Y CB 2.049 40.568 38.460 0.098 0.000 1.326 78 Y HN 0.661 nan 8.280 nan 0.000 0.513 79 A N -0.381 122.565 122.820 0.210 0.000 2.522 79 A HA 0.564 4.883 4.320 -0.001 0.000 0.291 79 A C -2.041 175.574 177.584 0.051 0.000 1.039 79 A CA -0.760 51.350 52.037 0.122 0.000 0.643 79 A CB 0.605 19.649 19.000 0.074 0.000 1.310 79 A HN 0.839 nan 8.150 nan 0.000 0.436 80 c N 0.572 119.187 118.600 0.025 0.000 2.563 80 c HA 0.917 5.486 4.570 -0.001 0.000 0.314 80 c C -0.460 173.599 174.090 -0.051 0.000 1.199 80 c CA -0.406 55.907 56.329 -0.027 0.000 1.564 80 c CB 1.222 43.719 42.510 -0.021 0.000 2.173 80 c HN 0.887 nan 8.230 nan 0.000 0.485 81 R N 4.493 124.934 120.500 -0.098 0.000 2.483 81 R HA 0.709 5.048 4.340 -0.001 0.000 0.303 81 R C -1.883 174.330 176.300 -0.144 0.000 0.987 81 R CA -0.210 55.831 56.100 -0.097 0.000 0.881 81 R CB 1.613 31.865 30.300 -0.080 0.000 1.177 81 R HN 0.666 nan 8.270 nan 0.000 0.451 82 V N 3.854 123.690 119.914 -0.129 0.000 2.769 82 V HA 0.553 4.672 4.120 -0.001 0.000 0.312 82 V C -0.211 175.809 176.094 -0.122 0.000 1.061 82 V CA -0.978 61.222 62.300 -0.166 0.000 0.931 82 V CB 2.099 33.815 31.823 -0.178 0.000 1.010 82 V HN 0.743 nan 8.190 nan 0.000 0.433 83 N N 1.443 120.062 118.700 -0.136 0.000 2.264 83 N HA 0.540 5.279 4.740 -0.001 0.000 0.288 83 N C -1.658 173.823 175.510 -0.049 0.000 1.094 83 N CA -0.389 52.612 53.050 -0.082 0.000 0.817 83 N CB 2.511 40.950 38.487 -0.080 0.000 1.604 83 N HN 1.063 nan 8.380 nan 0.000 0.473 84 H N 0.850 119.826 119.070 -0.157 0.000 2.951 84 H HA 0.031 4.586 4.556 -0.001 0.000 0.292 84 H C -0.533 174.729 175.328 -0.110 0.000 1.412 84 H CA -0.559 55.388 56.048 -0.169 0.000 1.206 84 H CB 1.278 30.908 29.762 -0.219 0.000 1.862 84 H HN 0.227 nan 8.280 nan 0.000 0.502 85 V N 2.177 121.857 119.914 -0.390 0.000 3.026 85 V HA -0.129 3.990 4.120 -0.001 0.000 0.265 85 V C 1.242 177.139 176.094 -0.329 0.000 1.121 85 V CA 2.623 64.734 62.300 -0.316 0.000 1.142 85 V CB -0.546 31.118 31.823 -0.265 0.000 0.730 85 V HN 0.810 nan 8.190 nan 0.000 0.503 86 T N -2.057 112.222 114.554 -0.458 0.000 3.003 86 T HA 0.375 4.724 4.350 -0.001 0.000 0.261 86 T C 0.303 174.916 174.700 -0.145 0.000 1.003 86 T CA -0.181 61.748 62.100 -0.285 0.000 0.917 86 T CB 0.260 68.937 68.868 -0.318 0.000 1.084 86 T HN 0.209 nan 8.240 nan 0.000 0.522 87 L N 2.088 123.235 121.223 -0.127 0.000 2.334 87 L HA 0.477 4.816 4.340 -0.001 0.000 0.275 87 L C 1.383 178.217 176.870 -0.060 0.000 1.036 87 L CA -0.683 54.120 54.840 -0.062 0.000 0.807 87 L CB 1.740 43.778 42.059 -0.035 0.000 1.231 87 L HN 0.158 nan 8.230 nan 0.000 0.438 88 S N 1.525 117.199 115.700 -0.043 0.000 2.320 88 S HA 0.036 4.506 4.470 -0.001 0.000 0.180 88 S C 0.543 175.121 174.600 -0.036 0.000 1.145 88 S CA -0.240 57.937 58.200 -0.038 0.000 1.444 88 S CB -0.371 62.812 63.200 -0.029 0.000 0.843 88 S HN 0.615 nan 8.310 nan 0.000 0.406 89 Q N 2.780 122.562 119.800 -0.030 0.000 2.539 89 Q HA 0.258 4.597 4.340 -0.001 0.000 0.268 89 Q C -2.258 173.722 176.000 -0.034 0.000 1.109 89 Q CA -1.110 54.675 55.803 -0.030 0.000 0.968 89 Q CB -0.442 28.281 28.738 -0.025 0.000 1.309 89 Q HN 0.428 nan 8.270 nan 0.000 0.497 90 P HA 0.213 nan 4.420 nan 0.000 0.283 90 P C -1.326 175.950 177.300 -0.040 0.000 1.271 90 P CA -0.502 62.572 63.100 -0.044 0.000 0.841 90 P CB 1.051 32.719 31.700 -0.053 0.000 1.122 91 K N 0.377 120.750 120.400 -0.044 0.000 2.159 91 K HA 0.485 4.804 4.320 -0.001 0.000 0.266 91 K C -0.939 175.637 176.600 -0.040 0.000 0.975 91 K CA -0.777 55.489 56.287 -0.034 0.000 0.865 91 K CB 0.939 33.424 32.500 -0.025 0.000 1.087 91 K HN 0.223 nan 8.250 nan 0.000 0.446 92 I N 4.487 125.042 120.570 -0.026 0.000 2.359 92 I HA 0.194 4.363 4.170 -0.001 0.000 0.284 92 I C -0.567 175.549 176.117 -0.003 0.000 1.018 92 I CA -0.769 60.519 61.300 -0.020 0.000 1.173 92 I CB 1.196 39.186 38.000 -0.016 0.000 1.326 92 I HN 0.348 nan 8.210 nan 0.000 0.462 93 V N 6.609 126.526 119.914 0.006 0.000 2.370 93 V HA 0.468 4.587 4.120 -0.001 0.000 0.279 93 V C 0.212 176.343 176.094 0.061 0.000 1.029 93 V CA -0.922 61.397 62.300 0.032 0.000 0.870 93 V CB 1.368 33.215 31.823 0.041 0.000 0.984 93 V HN 0.871 nan 8.190 nan 0.000 0.451 94 K N 4.091 124.533 120.400 0.070 0.000 2.404 94 K HA 0.241 4.560 4.320 -0.001 0.000 0.257 94 K C -0.415 176.277 176.600 0.153 0.000 1.026 94 K CA -0.637 55.714 56.287 0.107 0.000 0.951 94 K CB 1.007 33.546 32.500 0.065 0.000 1.203 94 K HN 0.640 nan 8.250 nan 0.000 0.446 95 W N 5.542 126.859 121.300 0.028 0.000 2.580 95 W HA -0.217 4.442 4.660 -0.002 0.000 0.322 95 W C -0.475 176.068 176.519 0.041 0.000 0.819 95 W CA 0.623 57.980 57.345 0.021 0.000 0.886 95 W CB -0.096 29.359 29.460 -0.008 0.000 1.011 95 W HN 0.767 nan 8.180 nan 0.000 0.530 96 D N 5.102 125.287 120.400 -0.358 0.000 2.339 96 D HA -0.060 4.579 4.640 -0.001 0.000 0.217 96 D C 1.333 177.209 176.300 -0.707 0.000 1.050 96 D CA 0.583 54.343 54.000 -0.400 0.000 0.856 96 D CB 0.110 40.854 40.800 -0.093 0.000 0.922 96 D HN 0.443 nan 8.370 nan 0.000 0.518 97 R N 0.000 119.511 120.500 -1.648 0.000 2.786 97 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 97 R CA 0.000 55.336 56.100 -1.274 0.000 0.921 97 R CB 0.000 29.163 30.300 -1.895 0.000 0.687 97 R HN 0.000 nan 8.270 nan 0.000 0.535