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 1kpu_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.165 176.117 0.080 0.000 1.063 1 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 1 I CB 0.000 37.933 38.000 -0.112 0.000 1.214 2 Q N 5.406 125.269 119.800 0.106 0.000 2.322 2 Q HA 0.587 4.927 4.340 -0.000 0.000 0.265 2 Q C -1.466 174.641 176.000 0.178 0.000 0.985 2 Q CA -0.578 55.332 55.803 0.178 0.000 0.849 2 Q CB 1.806 30.625 28.738 0.136 0.000 1.274 2 Q HN 0.429 nan 8.270 nan 0.000 0.449 3 K N 2.318 122.869 120.400 0.253 0.000 2.471 3 K HA 0.401 4.721 4.320 -0.000 0.000 0.252 3 K C -1.167 175.536 176.600 0.171 0.000 0.938 3 K CA -0.700 55.699 56.287 0.187 0.000 0.796 3 K CB 2.118 34.726 32.500 0.180 0.000 1.161 3 K HN 0.525 nan 8.250 nan 0.000 0.425 4 T N 4.634 119.248 114.554 0.099 0.000 2.884 4 T HA 0.187 4.537 4.350 -0.000 0.000 0.298 4 T C -2.211 172.466 174.700 -0.038 0.000 0.998 4 T CA -1.198 60.922 62.100 0.034 0.000 1.124 4 T CB 0.469 69.362 68.868 0.041 0.000 0.931 4 T HN 0.343 nan 8.240 nan 0.000 0.531 5 P HA 0.109 nan 4.420 nan 0.000 0.271 5 P C -0.576 176.667 177.300 -0.095 0.000 1.216 5 P CA -0.486 62.525 63.100 -0.148 0.000 0.776 5 P CB 0.628 32.105 31.700 -0.372 0.000 0.881 6 Q N 2.274 122.025 119.800 -0.082 0.000 2.267 6 Q HA 0.446 4.786 4.340 -0.000 0.000 0.255 6 Q C -0.057 175.907 176.000 -0.060 0.000 0.923 6 Q CA -0.256 55.512 55.803 -0.058 0.000 0.925 6 Q CB 1.194 29.896 28.738 -0.060 0.000 1.195 6 Q HN 0.480 nan 8.270 nan 0.000 0.417 7 I N 2.593 123.152 120.570 -0.018 0.000 2.410 7 I HA 0.260 4.430 4.170 -0.000 0.000 0.286 7 I C -0.310 175.854 176.117 0.078 0.000 1.009 7 I CA -0.427 60.875 61.300 0.003 0.000 1.111 7 I CB 1.513 39.497 38.000 -0.026 0.000 1.262 7 I HN 0.295 nan 8.210 nan 0.000 0.443 8 Q N 5.339 125.232 119.800 0.156 0.000 2.330 8 Q HA 0.664 5.004 4.340 -0.000 0.000 0.269 8 Q C -1.301 174.891 176.000 0.319 0.000 1.022 8 Q CA -0.771 55.196 55.803 0.273 0.000 0.796 8 Q CB 3.498 32.447 28.738 0.352 0.000 1.271 8 Q HN 0.395 nan 8.270 nan 0.000 0.450 9 V N 3.741 123.840 119.914 0.307 0.000 2.487 9 V HA 0.638 4.758 4.120 -0.000 0.000 0.298 9 V C -1.216 175.082 176.094 0.340 0.000 1.028 9 V CA -0.748 61.648 62.300 0.159 0.000 0.860 9 V CB 0.611 32.516 31.823 0.136 0.000 0.991 9 V HN 0.743 nan 8.190 nan 0.000 0.427 10 Y N 1.578 121.919 120.300 0.069 0.000 2.604 10 Y HA 0.739 5.288 4.550 -0.000 0.000 0.331 10 Y C -0.299 175.581 175.900 -0.032 0.000 1.158 10 Y CA -1.196 56.987 58.100 0.138 0.000 1.056 10 Y CB 0.920 39.453 38.460 0.121 0.000 1.330 10 Y HN 0.559 nan 8.280 nan 0.000 0.457 11 S N 1.049 116.888 115.700 0.232 0.000 2.654 11 S HA 0.468 4.938 4.470 -0.000 0.000 0.283 11 S C 0.802 175.503 174.600 0.168 0.000 1.180 11 S CA -0.523 57.743 58.200 0.111 0.000 1.021 11 S CB 2.136 65.510 63.200 0.290 0.000 1.018 11 S HN 0.970 nan 8.310 nan 0.000 0.532 12 R N 0.915 121.438 120.500 0.038 0.000 2.075 12 R HA 0.002 4.342 4.340 -0.000 0.000 0.232 12 R C 0.269 176.428 176.300 -0.236 0.000 1.126 12 R CA 1.542 57.565 56.100 -0.129 0.000 0.963 12 R CB -0.445 29.688 30.300 -0.278 0.000 0.858 12 R HN 0.827 nan 8.270 nan 0.000 0.435 13 H N -0.547 118.583 119.070 0.100 0.000 2.621 13 H HA 0.371 4.927 4.556 -0.000 0.000 0.360 13 H C -2.298 173.107 175.328 0.128 0.000 1.163 13 H CA -2.806 53.291 56.048 0.083 0.000 1.194 13 H CB 1.240 31.026 29.762 0.040 0.000 1.649 13 H HN -0.009 nan 8.280 nan 0.000 0.532 14 P HA -0.008 nan 4.420 nan 0.000 0.262 14 P C -2.357 175.064 177.300 0.201 0.000 1.182 14 P CA -0.710 62.507 63.100 0.195 0.000 0.761 14 P CB -0.169 31.609 31.700 0.129 0.000 0.795 15 P HA 0.121 nan 4.420 nan 0.000 0.271 15 P C -0.696 176.681 177.300 0.129 0.000 1.220 15 P CA 0.323 63.575 63.100 0.253 0.000 0.768 15 P CB 0.853 32.829 31.700 0.461 0.000 0.848 16 E N 2.042 122.283 120.200 0.069 0.000 2.265 16 E HA 0.223 4.573 4.350 -0.000 0.000 0.262 16 E C -0.540 176.067 176.600 0.011 0.000 0.889 16 E CA -0.868 55.551 56.400 0.032 0.000 0.789 16 E CB 1.009 30.713 29.700 0.006 0.000 1.221 16 E HN 0.345 nan 8.360 nan 0.000 0.414 17 N N 1.388 120.106 118.700 0.030 0.000 2.412 17 N HA 0.041 4.781 4.740 -0.000 0.000 0.258 17 N C 1.084 176.594 175.510 -0.001 0.000 1.236 17 N CA 1.471 54.538 53.050 0.028 0.000 0.882 17 N CB 0.992 39.505 38.487 0.043 0.000 1.066 17 N HN 0.937 nan 8.380 nan 0.000 0.465 18 G N 1.018 109.809 108.800 -0.015 0.000 2.199 18 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.254 18 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.254 18 G C 0.220 175.089 174.900 -0.050 0.000 0.982 18 G CA 0.412 45.498 45.100 -0.024 0.000 0.632 18 G HN 0.636 nan 8.290 nan 0.000 0.529 19 K N 1.362 121.716 120.400 -0.076 0.000 2.235 19 K HA 0.565 4.885 4.320 -0.000 0.000 0.266 19 K C -2.514 173.997 176.600 -0.149 0.000 0.980 19 K CA -2.325 53.904 56.287 -0.096 0.000 0.849 19 K CB 1.640 34.087 32.500 -0.088 0.000 1.098 19 K HN -0.033 nan 8.250 nan 0.000 0.445 20 P HA 0.018 nan 4.420 nan 0.000 0.265 20 P C -0.994 176.229 177.300 -0.128 0.000 1.187 20 P CA 0.026 63.047 63.100 -0.132 0.000 0.766 20 P CB 0.563 32.223 31.700 -0.066 0.000 0.820 21 N N 1.870 120.468 118.700 -0.170 0.000 3.243 21 N HA 0.514 5.253 4.740 -0.000 0.000 0.280 21 N C -1.659 173.907 175.510 0.094 0.000 1.545 21 N CA -0.546 52.477 53.050 -0.045 0.000 0.854 21 N CB 1.270 39.583 38.487 -0.289 0.000 1.612 21 N HN 0.115 nan 8.380 nan 0.000 0.577 22 I N 1.515 122.200 120.570 0.193 0.000 2.533 22 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 22 I C -0.922 175.230 176.117 0.059 0.000 1.056 22 I CA -0.846 60.548 61.300 0.156 0.000 1.057 22 I CB 2.329 40.340 38.000 0.018 0.000 1.240 22 I HN 0.315 nan 8.210 nan 0.000 0.423 23 L N 7.193 128.265 121.223 -0.252 0.000 2.295 23 L HA 0.540 4.880 4.340 -0.000 0.000 0.285 23 L C -0.719 175.855 176.870 -0.495 0.000 1.035 23 L CA 0.009 54.414 54.840 -0.725 0.000 0.806 23 L CB 0.985 42.150 42.059 -1.489 0.000 1.214 23 L HN 0.503 nan 8.230 nan 0.000 0.426 24 N N 3.306 121.647 118.700 -0.598 0.000 2.269 24 N HA 0.406 5.146 4.740 -0.000 0.000 0.304 24 N C -1.642 173.524 175.510 -0.573 0.000 1.072 24 N CA -0.373 52.318 53.050 -0.598 0.000 0.802 24 N CB 2.155 40.024 38.487 -1.029 0.000 1.348 24 N HN 0.578 nan 8.380 nan 0.000 0.484 25 c N 3.520 121.949 118.600 -0.285 0.000 2.356 25 c HA 0.410 4.979 4.570 -0.000 0.000 0.324 25 c C -1.058 173.075 174.090 0.073 0.000 1.167 25 c CA -0.654 55.603 56.329 -0.120 0.000 1.420 25 c CB -1.235 41.218 42.510 -0.095 0.000 2.036 25 c HN 0.660 nan 8.230 nan 0.000 0.435 26 Y N 5.385 125.701 120.300 0.027 0.000 2.335 26 Y HA 0.645 5.195 4.550 -0.000 0.000 0.339 26 Y C -0.399 175.564 175.900 0.105 0.000 0.987 26 Y CA -0.549 57.636 58.100 0.141 0.000 1.140 26 Y CB 1.381 40.025 38.460 0.306 0.000 1.173 26 Y HN 0.523 nan 8.280 nan 0.000 0.486 27 V N 6.495 126.385 119.914 -0.040 0.000 2.357 27 V HA 0.564 4.684 4.120 -0.000 0.000 0.284 27 V C -0.147 175.859 176.094 -0.147 0.000 1.018 27 V CA -0.396 61.840 62.300 -0.107 0.000 0.841 27 V CB 1.321 33.068 31.823 -0.127 0.000 0.991 27 V HN 0.882 nan 8.190 nan 0.000 0.437 28 T N 0.939 115.343 114.554 -0.250 0.000 2.865 28 T HA 0.589 4.939 4.350 -0.000 0.000 0.294 28 T C -0.272 174.184 174.700 -0.406 0.000 1.119 28 T CA -0.623 61.091 62.100 -0.644 0.000 1.007 28 T CB 1.891 70.094 68.868 -1.109 0.000 1.225 28 T HN 0.585 nan 8.240 nan 0.000 0.515 29 Q N -0.208 119.163 119.800 -0.714 0.000 2.494 29 Q HA -0.154 4.186 4.340 -0.000 0.000 0.272 29 Q C -0.784 175.216 176.000 -0.000 0.000 1.145 29 Q CA 0.738 56.392 55.803 -0.247 0.000 0.943 29 Q CB -2.236 26.412 28.738 -0.151 0.000 1.338 29 Q HN 0.723 nan 8.270 nan 0.000 0.492 30 F N -2.133 117.774 119.950 -0.071 0.000 2.523 30 F HA 0.897 5.424 4.527 0.000 0.000 0.329 30 F C -0.071 175.881 175.800 0.252 0.000 1.061 30 F CA -1.061 56.917 58.000 -0.036 0.000 0.967 30 F CB 1.543 40.340 39.000 -0.339 0.000 1.218 30 F HN 0.017 nan 8.300 nan 0.000 0.480 31 H N 1.352 120.654 119.070 0.386 0.000 3.140 31 H HA 0.313 4.869 4.556 -0.000 0.000 0.336 31 H C -3.113 172.483 175.328 0.447 0.000 1.142 31 H CA -1.396 54.899 56.048 0.412 0.000 1.308 31 H CB 3.123 33.050 29.762 0.276 0.000 1.970 31 H HN 0.509 nan 8.280 nan 0.000 0.521 32 P HA 0.148 nan 4.420 nan 0.000 0.275 32 P C -2.252 175.102 177.300 0.090 0.000 1.266 32 P CA -1.142 62.064 63.100 0.175 0.000 0.793 32 P CB 0.985 32.770 31.700 0.141 0.000 1.074 33 P HA -0.092 nan 4.420 nan 0.000 0.225 33 P C 0.633 177.941 177.300 0.013 0.000 1.156 33 P CA 1.185 63.985 63.100 -0.499 0.000 0.787 33 P CB -0.392 30.649 31.700 -1.098 0.000 0.802 34 H N 1.010 120.037 119.070 -0.072 0.000 3.070 34 H HA 0.327 4.883 4.556 -0.000 0.000 0.313 34 H C -0.102 175.233 175.328 0.012 0.000 0.997 34 H CA 0.187 56.207 56.048 -0.047 0.000 1.438 34 H CB -0.635 29.080 29.762 -0.079 0.000 1.455 34 H HN 0.016 nan 8.280 nan 0.000 0.575 35 I N 3.829 124.387 120.570 -0.019 0.000 2.882 35 I HA 0.211 4.381 4.170 -0.000 0.000 0.298 35 I C -1.293 174.722 176.117 -0.171 0.000 1.462 35 I CA -0.565 60.632 61.300 -0.171 0.000 1.000 35 I CB 1.772 39.608 38.000 -0.274 0.000 1.340 35 I HN 0.620 nan 8.210 nan 0.000 0.462 36 E N 6.755 126.838 120.200 -0.195 0.000 2.199 36 E HA 0.594 4.944 4.350 -0.000 0.000 0.265 36 E C -1.383 175.139 176.600 -0.130 0.000 0.882 36 E CA -0.578 55.742 56.400 -0.133 0.000 0.759 36 E CB 2.685 32.308 29.700 -0.128 0.000 1.148 36 E HN 0.346 nan 8.360 nan 0.000 0.412 37 I N 2.636 123.146 120.570 -0.100 0.000 2.447 37 I HA 0.230 4.399 4.170 -0.000 0.000 0.287 37 I C -0.585 175.485 176.117 -0.078 0.000 1.023 37 I CA -0.529 60.712 61.300 -0.099 0.000 1.083 37 I CB 1.696 39.641 38.000 -0.091 0.000 1.245 37 I HN 0.321 nan 8.210 nan 0.000 0.434 38 Q N 6.646 126.397 119.800 -0.082 0.000 2.337 38 Q HA 0.619 4.959 4.340 -0.000 0.000 0.270 38 Q C -1.129 174.822 176.000 -0.082 0.000 1.043 38 Q CA -0.740 55.019 55.803 -0.074 0.000 0.794 38 Q CB 3.253 31.950 28.738 -0.068 0.000 1.281 38 Q HN 0.555 nan 8.270 nan 0.000 0.446 39 M N 3.303 122.857 119.600 -0.078 0.000 2.264 39 M HA 0.490 4.969 4.480 -0.000 0.000 0.352 39 M C -0.858 175.408 176.300 -0.056 0.000 1.173 39 M CA -0.385 54.866 55.300 -0.081 0.000 1.075 39 M CB 0.858 33.399 32.600 -0.099 0.000 1.621 39 M HN 0.370 nan 8.290 nan 0.000 0.457 40 L N 2.680 123.873 121.223 -0.050 0.000 2.365 40 L HA 0.595 4.935 4.340 -0.000 0.000 0.273 40 L C -0.454 176.385 176.870 -0.051 0.000 1.000 40 L CA -0.754 54.055 54.840 -0.051 0.000 0.819 40 L CB 2.083 44.093 42.059 -0.080 0.000 1.284 40 L HN 0.627 nan 8.230 nan 0.000 0.418 41 K N 3.019 123.355 120.400 -0.107 0.000 2.394 41 K HA 0.305 4.625 4.320 -0.000 0.000 0.260 41 K C -0.382 176.085 176.600 -0.222 0.000 0.967 41 K CA -0.487 55.607 56.287 -0.321 0.000 0.855 41 K CB 0.745 33.105 32.500 -0.234 0.000 1.101 41 K HN 0.643 nan 8.250 nan 0.000 0.433 42 N N 3.169 121.730 118.700 -0.231 0.000 2.727 42 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 42 N C 0.529 176.009 175.510 -0.051 0.000 1.048 42 N CA 1.538 54.526 53.050 -0.102 0.000 0.714 42 N CB -1.296 37.135 38.487 -0.095 0.000 0.959 42 N HN 1.106 nan 8.380 nan 0.000 0.544 43 G N -1.154 107.621 108.800 -0.041 0.000 2.179 43 G HA2 -0.372 3.587 3.960 -0.000 0.000 0.260 43 G HA3 -0.372 3.587 3.960 -0.000 0.000 0.260 43 G C 0.013 174.895 174.900 -0.031 0.000 0.977 43 G CA 0.922 46.009 45.100 -0.022 0.000 0.641 43 G HN 0.680 nan 8.290 nan 0.000 0.533 44 K N 0.706 121.080 120.400 -0.042 0.000 2.221 44 K HA 0.511 4.831 4.320 -0.000 0.000 0.258 44 K C 0.476 177.055 176.600 -0.035 0.000 0.944 44 K CA -0.874 55.393 56.287 -0.033 0.000 0.823 44 K CB 0.843 33.327 32.500 -0.027 0.000 1.113 44 K HN 0.122 nan 8.250 nan 0.000 0.431 45 K N 4.540 124.922 120.400 -0.030 0.000 2.484 45 K HA 0.017 4.337 4.320 -0.000 0.000 0.280 45 K C -0.451 176.136 176.600 -0.021 0.000 1.013 45 K CA 0.059 56.328 56.287 -0.030 0.000 1.029 45 K CB 0.317 32.800 32.500 -0.029 0.000 0.902 45 K HN 0.520 nan 8.250 nan 0.000 0.481 46 I N 7.901 128.459 120.570 -0.020 0.000 2.352 46 I HA 0.164 4.333 4.170 -0.000 0.000 0.290 46 I C -1.615 174.492 176.117 -0.018 0.000 1.036 46 I CA -2.118 59.178 61.300 -0.007 0.000 1.336 46 I CB 1.011 39.012 38.000 0.002 0.000 1.407 46 I HN 0.618 nan 8.210 nan 0.000 0.497 47 P HA 0.163 nan 4.420 nan 0.000 0.276 47 P C -0.672 176.614 177.300 -0.023 0.000 1.244 47 P CA -0.446 62.644 63.100 -0.016 0.000 0.801 47 P CB 0.712 32.407 31.700 -0.009 0.000 1.006 48 K N -1.442 118.940 120.400 -0.030 0.000 3.129 48 K HA -0.089 4.231 4.320 -0.000 0.000 0.273 48 K C -0.109 176.452 176.600 -0.065 0.000 1.123 48 K CA 0.055 56.319 56.287 -0.038 0.000 0.800 48 K CB -2.187 30.298 32.500 -0.025 0.000 1.238 48 K HN 0.229 nan 8.250 nan 0.000 0.492 49 V N 1.751 121.618 119.914 -0.077 0.000 2.655 49 V HA -0.034 4.086 4.120 -0.000 0.000 0.300 49 V C 0.969 176.966 176.094 -0.163 0.000 1.044 49 V CA 0.427 62.654 62.300 -0.121 0.000 1.095 49 V CB 0.973 32.732 31.823 -0.105 0.000 0.952 49 V HN 0.146 nan 8.190 nan 0.000 0.485 50 E N 4.803 124.826 120.200 -0.295 0.000 2.227 50 E HA 0.376 4.726 4.350 -0.000 0.000 0.282 50 E C -0.713 175.691 176.600 -0.326 0.000 1.015 50 E CA -0.654 55.534 56.400 -0.354 0.000 0.823 50 E CB 1.130 30.495 29.700 -0.558 0.000 1.081 50 E HN 0.431 nan 8.360 nan 0.000 0.396 51 M N 2.382 121.905 119.600 -0.129 0.000 2.209 51 M HA 0.314 4.794 4.480 -0.000 0.000 0.355 51 M C -0.082 176.250 176.300 0.052 0.000 1.171 51 M CA -0.399 54.892 55.300 -0.015 0.000 1.069 51 M CB 0.674 33.285 32.600 0.019 0.000 1.622 51 M HN 0.589 nan 8.290 nan 0.000 0.459 52 S N 0.675 116.460 115.700 0.141 0.000 2.688 52 S HA 0.544 5.014 4.470 -0.000 0.000 0.275 52 S C -0.645 174.069 174.600 0.189 0.000 1.175 52 S CA -0.815 57.487 58.200 0.170 0.000 0.818 52 S CB 1.840 65.189 63.200 0.248 0.000 1.157 52 S HN 0.788 nan 8.310 nan 0.000 0.482 53 D N 0.258 120.747 120.400 0.149 0.000 2.772 53 D HA -0.132 4.508 4.640 -0.000 0.000 0.233 53 D C -0.273 176.156 176.300 0.215 0.000 1.143 53 D CA 0.754 54.848 54.000 0.158 0.000 0.700 53 D CB -0.735 40.160 40.800 0.158 0.000 1.076 53 D HN 0.629 nan 8.370 nan 0.000 0.430 54 M N 1.383 121.091 119.600 0.180 0.000 2.217 54 M HA 0.136 4.616 4.480 -0.000 0.000 0.352 54 M C 0.378 176.754 176.300 0.125 0.000 1.376 54 M CA 0.782 56.207 55.300 0.209 0.000 1.107 54 M CB 0.735 33.459 32.600 0.206 0.000 1.723 54 M HN 0.232 nan 8.290 nan 0.000 0.461 55 S N 5.196 120.970 115.700 0.124 0.000 2.688 55 S HA 0.855 5.325 4.470 -0.000 0.000 0.275 55 S C -1.129 173.436 174.600 -0.059 0.000 1.175 55 S CA -0.891 57.229 58.200 -0.133 0.000 0.818 55 S CB 1.725 64.822 63.200 -0.171 0.000 1.157 55 S HN 0.662 nan 8.310 nan 0.000 0.482 56 F N 0.133 119.994 119.950 -0.148 0.000 2.599 56 F HA 0.865 5.392 4.527 -0.000 0.000 0.311 56 F C 0.212 175.815 175.800 -0.329 0.000 1.076 56 F CA -0.815 57.037 58.000 -0.248 0.000 0.937 56 F CB 1.299 40.066 39.000 -0.388 0.000 1.282 56 F HN 0.831 nan 8.300 nan 0.000 0.460 57 S N 0.409 116.053 115.700 -0.094 0.000 2.686 57 S HA 0.289 4.759 4.470 -0.000 0.000 0.270 57 S C 0.980 175.398 174.600 -0.303 0.000 1.194 57 S CA -0.299 57.764 58.200 -0.229 0.000 0.990 57 S CB 1.175 64.308 63.200 -0.112 0.000 1.029 57 S HN 0.933 nan 8.310 nan 0.000 0.560 58 K N 0.186 120.392 120.400 -0.323 0.000 2.211 58 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 58 K C 0.754 177.009 176.600 -0.575 0.000 1.047 58 K CA 1.760 57.776 56.287 -0.451 0.000 0.935 58 K CB -0.690 31.645 32.500 -0.275 0.000 0.728 58 K HN 0.725 nan 8.250 nan 0.000 0.452 59 D N -0.758 119.447 120.400 -0.325 0.000 2.319 59 D HA -0.116 4.523 4.640 -0.000 0.000 0.230 59 D C -0.275 175.992 176.300 -0.055 0.000 1.094 59 D CA -0.172 53.714 54.000 -0.190 0.000 0.856 59 D CB -0.521 40.259 40.800 -0.034 0.000 0.915 59 D HN 0.564 nan 8.370 nan 0.000 0.517 60 W N 0.167 121.435 121.300 -0.054 0.000 1.828 60 W HA -0.284 4.375 4.660 -0.000 0.000 0.253 60 W C 0.465 176.879 176.519 -0.175 0.000 1.019 60 W CA 0.400 57.640 57.345 -0.176 0.000 0.447 60 W CB -2.474 26.853 29.460 -0.221 0.000 2.033 60 W HN 0.201 nan 8.180 nan 0.000 1.268 61 S N 0.642 116.417 115.700 0.125 0.000 2.572 61 S HA 0.505 4.975 4.470 -0.000 0.000 0.279 61 S C -0.167 174.424 174.600 -0.014 0.000 1.341 61 S CA -0.455 57.822 58.200 0.128 0.000 1.043 61 S CB 0.673 63.959 63.200 0.143 0.000 0.887 61 S HN 0.086 nan 8.310 nan 0.000 0.516 62 F N 1.554 121.361 119.950 -0.239 0.000 2.375 62 F HA 0.533 5.060 4.527 -0.000 0.000 0.333 62 F C -0.071 175.476 175.800 -0.421 0.000 1.104 62 F CA -0.361 57.389 58.000 -0.417 0.000 1.149 62 F CB 0.738 39.108 39.000 -1.050 0.000 1.190 62 F HN 0.531 nan 8.300 nan 0.000 0.533 63 Y N 2.649 122.911 120.300 -0.064 0.000 2.457 63 Y HA 0.690 5.240 4.550 0.000 0.000 0.343 63 Y C -0.528 175.464 175.900 0.153 0.000 0.994 63 Y CA -1.333 56.751 58.100 -0.027 0.000 1.031 63 Y CB 2.075 40.501 38.460 -0.057 0.000 1.246 63 Y HN 0.440 nan 8.280 nan 0.000 0.449 64 I N 3.192 123.941 120.570 0.298 0.000 2.842 64 I HA 0.449 4.619 4.170 -0.000 0.000 0.297 64 I C -2.148 174.210 176.117 0.402 0.000 1.380 64 I CA -0.994 60.522 61.300 0.361 0.000 1.018 64 I CB 1.967 40.167 38.000 0.335 0.000 1.311 64 I HN 0.550 nan 8.210 nan 0.000 0.439 65 L N 6.818 128.294 121.223 0.422 0.000 2.307 65 L HA 0.862 5.202 4.340 -0.000 0.000 0.284 65 L C -0.563 176.442 176.870 0.225 0.000 1.023 65 L CA -0.023 55.048 54.840 0.385 0.000 0.810 65 L CB 1.489 43.731 42.059 0.305 0.000 1.231 65 L HN 0.629 nan 8.230 nan 0.000 0.423 66 A N 3.627 126.528 122.820 0.134 0.000 2.304 66 A HA 0.760 5.080 4.320 -0.000 0.000 0.323 66 A C -1.263 176.338 177.584 0.027 0.000 1.195 66 A CA -0.294 51.758 52.037 0.024 0.000 0.826 66 A CB 0.311 19.293 19.000 -0.030 0.000 1.184 66 A HN 0.997 nan 8.150 nan 0.000 0.496 67 H N -1.168 117.846 119.070 -0.092 0.000 3.012 67 H HA 0.861 5.417 4.556 -0.000 0.000 0.367 67 H C -0.789 174.468 175.328 -0.117 0.000 1.211 67 H CA -0.305 55.658 56.048 -0.142 0.000 1.139 67 H CB 1.776 31.459 29.762 -0.131 0.000 1.838 67 H HN 0.569 nan 8.280 nan 0.000 0.550 68 T N 0.602 115.131 114.554 -0.042 0.000 2.932 68 T HA 0.255 4.605 4.350 -0.000 0.000 0.318 68 T C -1.227 173.481 174.700 0.015 0.000 1.265 68 T CA -0.834 61.233 62.100 -0.054 0.000 1.036 68 T CB 1.481 70.287 68.868 -0.104 0.000 1.209 68 T HN 0.751 nan 8.240 nan 0.000 0.484 69 E N 2.168 122.405 120.200 0.063 0.000 2.366 69 E HA 0.547 4.896 4.350 -0.000 0.000 0.266 69 E C -0.758 175.955 176.600 0.187 0.000 1.051 69 E CA -0.296 56.173 56.400 0.116 0.000 0.884 69 E CB 0.711 30.457 29.700 0.077 0.000 1.006 69 E HN 0.464 nan 8.360 nan 0.000 0.417 70 F N -1.593 118.293 119.950 -0.108 0.000 2.693 70 F HA 0.406 4.933 4.527 -0.000 0.000 0.309 70 F C -1.314 174.439 175.800 -0.078 0.000 1.129 70 F CA -1.120 56.811 58.000 -0.115 0.000 0.948 70 F CB 1.185 40.013 39.000 -0.286 0.000 1.315 70 F HN 0.079 nan 8.300 nan 0.000 0.447 71 T N 4.636 119.050 114.554 -0.233 0.000 2.842 71 T HA 0.450 4.800 4.350 -0.000 0.000 0.308 71 T C -2.737 171.809 174.700 -0.256 0.000 1.041 71 T CA -1.136 60.763 62.100 -0.335 0.000 0.964 71 T CB 1.090 69.892 68.868 -0.109 0.000 0.972 71 T HN 0.474 nan 8.240 nan 0.000 0.460 72 P HA 0.179 nan 4.420 nan 0.000 0.268 72 P C -0.142 177.236 177.300 0.131 0.000 1.208 72 P CA -0.092 63.035 63.100 0.045 0.000 0.777 72 P CB 0.580 32.361 31.700 0.135 0.000 0.875 73 T N -3.018 111.678 114.554 0.237 0.000 2.887 73 T HA 0.244 4.594 4.350 -0.000 0.000 0.292 73 T C 0.987 175.786 174.700 0.166 0.000 1.087 73 T CA -0.699 61.494 62.100 0.155 0.000 1.009 73 T CB 1.793 70.738 68.868 0.129 0.000 1.203 73 T HN 0.439 nan 8.240 nan 0.000 0.518 74 E N 0.026 120.290 120.200 0.107 0.000 2.153 74 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 74 E C 1.775 178.431 176.600 0.093 0.000 0.988 74 E CA 1.838 58.291 56.400 0.088 0.000 0.811 74 E CB -0.182 29.550 29.700 0.054 0.000 0.746 74 E HN 0.841 nan 8.360 nan 0.000 0.466 75 T N -1.752 112.857 114.554 0.090 0.000 3.051 75 T HA 0.026 4.376 4.350 -0.000 0.000 0.255 75 T C 0.439 175.188 174.700 0.083 0.000 1.085 75 T CA -0.222 61.922 62.100 0.072 0.000 1.109 75 T CB 0.046 68.943 68.868 0.047 0.000 0.921 75 T HN -0.099 nan 8.240 nan 0.000 0.488 76 D N 3.566 124.040 120.400 0.124 0.000 2.389 76 D HA 0.304 4.944 4.640 -0.000 0.000 0.247 76 D C 0.281 176.655 176.300 0.123 0.000 1.128 76 D CA 0.422 54.467 54.000 0.075 0.000 0.884 76 D CB 1.470 42.340 40.800 0.116 0.000 1.194 76 D HN 0.541 nan 8.370 nan 0.000 0.441 77 T N -0.522 114.005 114.554 -0.046 0.000 2.885 77 T HA 0.639 4.989 4.350 -0.000 0.000 0.285 77 T C -0.699 173.925 174.700 -0.127 0.000 1.019 77 T CA -0.791 61.371 62.100 0.104 0.000 1.010 77 T CB 0.985 69.940 68.868 0.145 0.000 1.022 77 T HN 0.198 nan 8.240 nan 0.000 0.466 78 Y N 0.090 120.565 120.300 0.293 0.000 2.536 78 Y HA 0.774 5.324 4.550 0.000 0.000 0.347 78 Y C 0.218 176.163 175.900 0.074 0.000 1.000 78 Y CA -0.907 57.263 58.100 0.117 0.000 1.051 78 Y CB 2.468 40.906 38.460 -0.038 0.000 1.259 78 Y HN 1.205 nan 8.280 nan 0.000 0.468 79 A N 0.490 123.330 122.820 0.035 0.000 2.602 79 A HA 0.725 5.045 4.320 -0.000 0.000 0.290 79 A C -1.924 175.566 177.584 -0.157 0.000 1.114 79 A CA -0.741 51.176 52.037 -0.200 0.000 0.683 79 A CB 1.287 19.900 19.000 -0.646 0.000 1.281 79 A HN 0.827 nan 8.150 nan 0.000 0.416 80 c N 0.643 119.136 118.600 -0.178 0.000 2.396 80 c HA 0.828 5.398 4.570 -0.000 0.000 0.321 80 c C -0.183 173.821 174.090 -0.143 0.000 1.233 80 c CA -0.442 55.806 56.329 -0.135 0.000 1.440 80 c CB 0.494 42.943 42.510 -0.102 0.000 2.110 80 c HN 0.886 nan 8.230 nan 0.000 0.473 81 R N 4.606 125.032 120.500 -0.124 0.000 2.437 81 R HA 0.795 5.135 4.340 -0.000 0.000 0.310 81 R C -1.643 174.596 176.300 -0.103 0.000 0.955 81 R CA -0.328 55.706 56.100 -0.110 0.000 0.851 81 R CB 1.476 31.717 30.300 -0.099 0.000 1.161 81 R HN 0.643 nan 8.270 nan 0.000 0.446 82 V N 4.620 124.472 119.914 -0.102 0.000 2.540 82 V HA 0.412 4.532 4.120 -0.000 0.000 0.302 82 V C -0.621 175.411 176.094 -0.104 0.000 1.035 82 V CA -0.892 61.334 62.300 -0.123 0.000 0.873 82 V CB 2.033 33.762 31.823 -0.157 0.000 0.992 82 V HN 0.730 nan 8.190 nan 0.000 0.428 83 K N 4.092 124.423 120.400 -0.114 0.000 2.274 83 K HA 0.622 4.942 4.320 -0.000 0.000 0.262 83 K C -1.004 175.540 176.600 -0.094 0.000 0.961 83 K CA -0.702 55.525 56.287 -0.101 0.000 0.833 83 K CB 1.752 34.182 32.500 -0.117 0.000 1.102 83 K HN 0.807 nan 8.250 nan 0.000 0.436 84 H N 1.639 120.599 119.070 -0.184 0.000 3.046 84 H HA 0.075 4.631 4.556 -0.000 0.000 0.363 84 H C -0.474 174.791 175.328 -0.105 0.000 1.203 84 H CA -0.426 55.513 56.048 -0.182 0.000 1.169 84 H CB 2.157 31.800 29.762 -0.197 0.000 1.851 84 H HN 0.571 nan 8.280 nan 0.000 0.546 85 D N 1.492 121.515 120.400 -0.629 0.000 2.265 85 D HA -0.151 4.489 4.640 -0.000 0.000 0.208 85 D C 1.885 178.109 176.300 -0.126 0.000 0.977 85 D CA 1.774 55.583 54.000 -0.319 0.000 0.871 85 D CB 0.122 40.739 40.800 -0.304 0.000 0.925 85 D HN 0.532 nan 8.370 nan 0.000 0.485 86 S N -1.078 114.631 115.700 0.015 0.000 2.555 86 S HA -0.013 4.457 4.470 -0.000 0.000 0.230 86 S C 0.800 175.461 174.600 0.101 0.000 0.978 86 S CA 0.134 58.429 58.200 0.158 0.000 0.934 86 S CB -0.123 63.280 63.200 0.338 0.000 0.766 86 S HN 0.097 nan 8.310 nan 0.000 0.533 87 M N 0.812 120.454 119.600 0.070 0.000 2.197 87 M HA 0.546 5.026 4.480 -0.000 0.000 0.301 87 M C 0.999 177.301 176.300 0.003 0.000 0.987 87 M CA -0.385 54.937 55.300 0.035 0.000 0.921 87 M CB 2.071 34.691 32.600 0.034 0.000 1.569 87 M HN 0.125 nan 8.290 nan 0.000 0.431 88 A N 2.864 125.685 122.820 0.002 0.000 1.917 88 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 88 A C 0.726 178.302 177.584 -0.013 0.000 1.182 88 A CA 1.548 53.581 52.037 -0.007 0.000 0.633 88 A CB -0.245 18.754 19.000 -0.001 0.000 0.819 88 A HN 0.831 nan 8.150 nan 0.000 0.448 89 E N -0.711 119.484 120.200 -0.010 0.000 2.359 89 E HA 0.560 4.910 4.350 -0.000 0.000 0.266 89 E C -3.133 173.456 176.600 -0.018 0.000 0.920 89 E CA -2.728 53.663 56.400 -0.014 0.000 0.788 89 E CB 0.603 30.298 29.700 -0.008 0.000 1.279 89 E HN -0.033 nan 8.360 nan 0.000 0.438 90 P HA 0.058 nan 4.420 nan 0.000 0.267 90 P C -0.955 176.329 177.300 -0.026 0.000 1.200 90 P CA 0.010 63.089 63.100 -0.035 0.000 0.772 90 P CB 0.443 32.118 31.700 -0.040 0.000 0.855 91 K N 1.242 121.620 120.400 -0.036 0.000 2.274 91 K HA 0.480 4.800 4.320 -0.000 0.000 0.262 91 K C -1.004 175.568 176.600 -0.046 0.000 0.961 91 K CA -0.375 55.895 56.287 -0.028 0.000 0.833 91 K CB 0.850 33.334 32.500 -0.027 0.000 1.102 91 K HN 0.335 nan 8.250 nan 0.000 0.436 92 T N 2.698 117.232 114.554 -0.034 0.000 2.807 92 T HA 0.381 4.731 4.350 -0.000 0.000 0.279 92 T C -1.063 173.598 174.700 -0.065 0.000 0.993 92 T CA -0.609 61.435 62.100 -0.092 0.000 0.970 92 T CB 1.466 70.260 68.868 -0.124 0.000 0.950 92 T HN 0.258 nan 8.240 nan 0.000 0.441 93 V N 3.803 123.650 119.914 -0.111 0.000 2.448 93 V HA 0.435 4.555 4.120 -0.000 0.000 0.295 93 V C -1.101 174.942 176.094 -0.085 0.000 1.025 93 V CA -0.967 61.327 62.300 -0.009 0.000 0.859 93 V CB 1.186 33.030 31.823 0.035 0.000 0.988 93 V HN 0.800 nan 8.190 nan 0.000 0.431 94 Y N 2.099 122.458 120.300 0.097 0.000 2.310 94 Y HA 0.334 4.884 4.550 -0.001 0.000 0.326 94 Y C 0.040 176.073 175.900 0.221 0.000 1.151 94 Y CA -0.219 57.967 58.100 0.142 0.000 1.195 94 Y CB 1.022 39.544 38.460 0.103 0.000 1.210 94 Y HN 0.746 nan 8.280 nan 0.000 0.483 95 W N 5.089 126.504 121.300 0.192 0.000 2.381 95 W HA 0.104 4.764 4.660 -0.001 0.000 0.321 95 W C -0.470 176.159 176.519 0.183 0.000 1.407 95 W CA -0.701 56.735 57.345 0.152 0.000 1.274 95 W CB 0.181 29.718 29.460 0.128 0.000 1.310 95 W HN 0.403 nan 8.180 nan 0.000 0.551 96 D N 6.316 126.673 120.400 -0.071 0.000 2.473 96 D HA 0.117 4.757 4.640 -0.000 0.000 0.226 96 D C 1.413 177.420 176.300 -0.489 0.000 1.089 96 D CA -0.436 53.436 54.000 -0.213 0.000 0.883 96 D CB 0.631 41.412 40.800 -0.032 0.000 1.029 96 D HN 0.633 nan 8.370 nan 0.000 0.517 97 R N 1.841 121.856 120.500 -0.809 0.000 2.328 97 R HA 0.006 4.346 4.340 -0.000 0.000 0.207 97 R C -0.307 175.813 176.300 -0.301 0.000 1.056 97 R CA 0.573 56.190 56.100 -0.805 0.000 1.016 97 R CB 0.228 29.937 30.300 -0.985 0.000 0.872 97 R HN 0.124 nan 8.270 nan 0.000 0.471 98 D N 0.447 120.725 120.400 -0.203 0.000 2.398 98 D HA 0.077 4.717 4.640 -0.000 0.000 0.210 98 D C 0.698 176.969 176.300 -0.049 0.000 1.094 98 D CA -0.100 53.842 54.000 -0.097 0.000 0.839 98 D CB 0.241 40.992 40.800 -0.081 0.000 0.963 98 D HN 0.231 nan 8.370 nan 0.000 0.506 99 M N 0.000 119.576 119.600 -0.041 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.301 55.300 0.001 0.000 0.988 99 M CB 0.000 32.620 32.600 0.032 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411